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re.compile(r"(\(\s*')([^']*)('\s*,\s*')([^']*)('\s*,\s*')([^']*)('\s*,\s*')([^']*)('\s*(?:,\s*)?\)\s*:)") + for line in text.split("\n"): + if "NH" in line: + continue + text_lines.append(pattern.sub(lambda m: f"{m[1]}{replacements[m[2]]}{m[3]}{replacements[m[4]]}{m[5]}{replacements[m[6]]}{m[7]}{replacements[m[8]]}{m[9]}", line)) + script.text = "\n".join(text_lines) # Add initialization script for setting up GlycamTemplateMatcher initialization_script = etree.SubElement(root, "InitializationScript") diff --git a/openmmforcefields/ffxml/amber/GLYCAM_06j-1.xml b/openmmforcefields/ffxml/amber/GLYCAM_06j-1.xml index bb29d763..69d96b2a 100644 --- a/openmmforcefields/ffxml/amber/GLYCAM_06j-1.xml +++ b/openmmforcefields/ffxml/amber/GLYCAM_06j-1.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2025-07-15 glycam/leaprc.GLYCAM_06j-1 R. Kadirvelraj; O. C. Grant; I. J. Goldstein; H. C. Winter; H. Tateno; E. Fadda; R. J. Woods. Structure and binding analysis of Polyporus squamosus lectin in complex with the Neu5Acα2-6Galβ1-4GlcNAc human- type influenza receptor. Glycobiology, 2011, 21, 973–984. M. L. DeMarco; R. J. Woods. From agonist to antagonist: Structure and dynamics of innate immune glycoprotein MD-2 upon recognition of variably acylated bacterial endotoxins. Mol. Immunol., 2011, 49, 124–133. B. L. Foley; M. B. Tessier; R. J. Woods. Carbohydrate force fields. WIREs Comput. Mol. Sci., 2012, 2, 652–697. E. Ficko-Blean; C. P. Stuart; M. D. Suits; M. Cid; M. Tessier; R. J. Woods; A. B. Boraston. Carbohy- drate Recognition by an Architecturally Complex α-N-Acetylglucosaminidase from Clostridium perfrin- gens. PLoS ONE, 2012, 7, e33524. @@ -66483,621 +66483,1198 @@ from openmm.app.internal import compiled diff --git a/openmmforcefields/ffxml/amber/lipid21.xml b/openmmforcefields/ffxml/amber/lipid21.xml index 0b908e8b..fb2712df 100644 --- a/openmmforcefields/ffxml/amber/lipid21.xml +++ b/openmmforcefields/ffxml/amber/lipid21.xml @@ -1563,7 +1563,7 @@ import openmm.unit scee_table = { } scnb_table = { - ('cD', 'cD', 'cD', 'cD'): 6.0 + ('cD', 'cD', 'cD', 'cD'): 6.0, } atom_types = [data.atomType[atom] for atom in data.atoms] diff --git a/openmmforcefields/ffxml/amber/lipid21_merged.xml b/openmmforcefields/ffxml/amber/lipid21_merged.xml index a86be692..eaaa7682 100644 --- a/openmmforcefields/ffxml/amber/lipid21_merged.xml +++ b/openmmforcefields/ffxml/amber/lipid21_merged.xml @@ -10285,7 +10285,7 @@ import openmm.unit scee_table = { } scnb_table = { - ('cD', 'cD', 'cD', 'cD'): 6.0 + ('cD', 'cD', 'cD', 'cD'): 6.0, } atom_types = [data.atomType[atom] for atom in data.atoms] From 47db4a73566fe7aa40bc8e1aa26cee042770d0c6 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Tue, 5 Aug 2025 13:54:51 -0700 Subject: [PATCH 03/11] Initial draft of test file generator and Amber test script --- amber/test/make_test_files.py | 182 +++++++++ amber/test/test_amber.py | 750 ++++++++++++++++++++++++++++++++++ 2 files changed, 932 insertions(+) create mode 100644 amber/test/make_test_files.py create mode 100644 amber/test/test_amber.py diff --git a/amber/test/make_test_files.py b/amber/test/make_test_files.py new file mode 100644 index 00000000..89d852f5 --- /dev/null +++ b/amber/test/make_test_files.py @@ -0,0 +1,182 @@ +COMBINED_FORCE_FIELDS = [ + (["oldff/leaprc.ff94"], ["ff94.xml"]), + (["oldff/leaprc.ff96"], ["ff96.xml"]), + (["oldff/leaprc.ff98"], ["ff98.xml"]), + (["oldff/leaprc.ff99"], ["ff99.xml"]), + (["oldff/leaprc.ff99SB"], ["ff99SB.xml"]), + (["oldff/leaprc.ff99SBildn"], ["ff99SBildn.xml"]), + (["oldff/leaprc.ff99SBnmr"], ["ff99SBnmr.xml"]), + (["oldff/leaprc.ff99bsc0"], ["ff99bsc0.xml"]), + (["oldff/leaprc.ff03"], ["ff03.xml"]), + (["oldff/leaprc.ff10"], ["ff10.xml"]), + (["oldff/leaprc.ff14SB.redq"], ["ff14SB.redq.xml"]), + (["oldff/leaprc.ff14SB"], ["ff14SB.xml"]), + (["oldff/leaprc.ff14ipq"], ["ff14ipq.xml"]), + (["leaprc.ffAM1"], ["ffAM1.xml"]), + (["leaprc.ffPM3"], ["ffPM3.xml"]), +] + +DNA_FORCE_FIELDS = [ + (["oldff/leaprc.DNA.bsc0"], ["DNA.bsc0.xml"]), + (["leaprc.DNA.bsc1"], ["DNA.bsc1.xml"]), + (["leaprc.DNA.OL15"], ["DNA.OL15.xml"]), + (["leaprc.DNA.OL21"], ["DNA.OL21.xml"]), + (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]), +] + +DNA_NAMES = ["DA", "DC", "DG", "DT"] + +RNA_FORCE_FIELDS = [ + (["leaprc.RNA.OL3"], ["RNA.OL3.xml"]), + (["leaprc.RNA.YIL"], ["RNA.YIL.xml"]), + (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]), +] + +RNA_NAMES = ["A", "C", "G", "U"] + +RNA_NEW_NAMES_FORCE_FIELDS = [ + "oldff/leaprc.ff10", + "oldff/leaprc.ff14SB.redq", + "oldff/leaprc.ff14SB", + "oldff/leaprc.ff14ipq", + "leaprc.RNA.OL3", + "leaprc.RNA.YIL", + "leaprc.RNA.ROC", +] + +PROTEIN_FORCE_FIELDS = [ + (["leaprc.protein.ff03.r1"], ["protein.ff03.r1.xml"]), + (["leaprc.protein.ff03ua"], ["protein.ff03ua.xml"]), + (["leaprc.protein.ff14SB"], ["protein.ff14SB.xml"]), + (["leaprc.protein.ff14SBonlysc"], ["protein.ff14SBonlysc.xml"]), + (["leaprc.protein.fb15"], ["protein.fb15.xml"]), + (["leaprc.protein.ff15ipq"], ["protein.ff15ipq.xml"]), + (["leaprc.protein.ff15ipq-vac"], ["protein.ff15ipq-vac.xml"]), + (["leaprc.protein.ff19SB"], ["protein.ff19SB.xml"]), + (["leaprc.protein.ff19ipq"], ["protein.ff19ipq.xml"]), +] + +PROTEIN_NAMES = [ + "ALA", + "ARG", + "ASN", + "ASP", + "CYS", + "GLN", + "GLU", + "GLY", + "HID", + "HIE", + "HIP", + "ILE", + "LEU", + "LYS", + "MET", + "PHE", + "PRO", + "SER", + "THR", + "TRP", + "TYR", + "VAL", +] + +PHOSPHORYLATED_FORCE_FIELDS = [ + (["oldff/leaprc.ff99SB", "leaprc.phosaa10"], ["ff99SB.xml", "phosaa10.xml"], []), + (["leaprc.protein.fb15", "leaprc.phosfb18"], ["protein.fb15.xml", "phosfb18.xml"], []), + (["oldff/leaprc.ff14SB", "leaprc.phosaa14SB"], ["ff14SB.xml", "phosaa14SB.xml"], ["H1D", "H1E", "H2D", "H2E"]), + (["leaprc.protein.ff19SB", "leaprc.phosaa19SB"], ["protein.ff19SB.xml", "phosaa19SB.xml"], ["H1D", "H1E", "H2D", "H2E"]), + (["oldff/leaprc.ff10"], ["ff10.xml"], ["H2D"]), +] + +PHOSPHORYLATED_NAMES = [ + "PTR", + "S1P", + "SEP", + "T1P", + "TPO", + "Y1P", +] + +def main(): + make_nucleic_test() + make_protein_test() + + # Issues with lipids: + # SA missing in place of PA (sphingosine has same topology as palmitoyl? Or maybe not. Or lipid17 doesn't have this.) + # PGR and PGS are different, but we only end up including one of them + # SPM + + # TODO: + # proteins: linked cysteines + # glycans (note OME) + # HYP, NLN, OLP, OLS, and OLT with glycan linkage + # the zoo of water and ions + # lipids: modular + # lipids: composite (requires understanding CHARMMLIPID2AMBER) + + # TODO: phosphorylated + # TODO: water and ions + +def make_nucleic_test(): + with open("nucleic.toml", "w") as file: + for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + DNA_FORCE_FIELDS: + write_test(file, f"{ffxmls[0]} DNA tetramers", [[f"{name}5", name, name, f"{name}3"] for name in DNA_NAMES], leaprcs, ffxmls) + write_test(file, f"{ffxmls[0]} DNA monomers", [[f"{name}N"] for name in DNA_NAMES], leaprcs, ffxmls) + for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + RNA_FORCE_FIELDS: + new_rna = leaprcs[0] in RNA_NEW_NAMES_FORCE_FIELDS + rna_prefix = "" if new_rna else "R" + write_test(file, f"{ffxmls[0]} RNA tetramers", [[f"{rna_prefix}{name}5", f"{rna_prefix}{name}", f"{rna_prefix}{name}", f"{rna_prefix}{name}3"] for name in RNA_NAMES], leaprcs, ffxmls) + write_test(file, f"{ffxmls[0]} RNA nucleosides", [[f"{rna_prefix}{name}N"] for name in RNA_NAMES], leaprcs, ffxmls) + if new_rna: + # "Old" RNA force fields don't have the OHE to make nucleotides. + write_test(file, f"{ffxmls[0]} RNA nucleotides", [["OHE", f"{rna_prefix}{name}3"] for name in RNA_NAMES], leaprcs, ffxmls) + +def make_protein_test(): + with open("protein.toml", "w") as file: + for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + PROTEIN_FORCE_FIELDS: + # Standard residues. + protein_names = PROTEIN_NAMES + if ffxmls[0] in ["protein.ff15ipq.xml", "protein.ff15ipq-vac.xml", "protein.ff19ipq.xml"]: + # >=15 ipq force fields support norleucine. + protein_names = protein_names + ["NLE"] + for index in range(0, len(protein_names), 4): + write_test(file, f"{ffxmls[0]} tetramers {index + 1}-{min(index + 4, len(protein_names))}", [[f"N{name}", name, name, f"C{name}"] for name in protein_names[index:index + 4]], leaprcs, ffxmls) + + # Capping groups. + chains = [["ACE", "CALA"], ["NALA", "NME"]] + if ffxmls[0] != "protein.ff03ua.xml": + chains.append(["NALA", "NHE"]) + write_test(file, f"{ffxmls[0]} caps", chains, leaprcs, ffxmls) + + # Other protonation states. + if ffxmls[0] != "protein.ff03ua.xml": + chains = [] + for name in ["ASH", "CYM", "GLH", "LYN"]: + # CYM is missing from ff14ipq, terminal versions are only + # supported by >=15 ipq force fields, and NLYN isnt' + # supported by any Amber force field. + if name == "CYM" and ffxmls[0] == "ff14ipq.xml": + continue + use_c = ffxmls[0] in ["protein.ff15ipq.xml", "protein.ff15ipq-vac.xml", "protein.ff19ipq.xml"] + use_n = use_c and name != "LYN" + chain = [] + chain.append(f"N{name}" if use_n else "NGLY") + chain.append(name) + chain.append(f"C{name}" if use_c else "CGLY") + chains.append(chain) + write_test(file, f"{ffxmls[0]} protonation", chains, leaprcs, ffxmls) + + for leaprcs, ffxmls, extra_names in PHOSPHORYLATED_FORCE_FIELDS: + write_test(file, f"{ffxmls[0]} phosphorylated", [["NGLY", name, "CGLY"] for name in PHOSPHORYLATED_NAMES + extra_names], leaprcs, ffxmls) + +def write_test(file, name, chains, leaprcs, ffxmls): + print("[[test]]", file=file) + print(f"name = {name!r}", file=file) + print(f"chains = {chains!r}", file=file) + print(f"leaprcs = {leaprcs!r}", file=file) + print(f"ffxmls = {ffxmls!r}", file=file) + print(file=file) + +if __name__ == "__main__": + main() diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py new file mode 100644 index 00000000..72464d5f --- /dev/null +++ b/amber/test/test_amber.py @@ -0,0 +1,750 @@ +import argparse +import enum +import itertools +import numpy +import openmm.app +import os +import shutil +import subprocess +import sys +import tempfile +import tomllib + +# The AMBER value can be found in unitio.c of the LEaP source code. +# The OpenMM value is from SimTKOpenMMRealType.h. +AMBER_VACUUM_PERMITTIVITY = openmm.unit.AVOGADRO_CONSTANT_NA * openmm.unit.elementary_charge ** 2 / (4 * numpy.pi * 18.2223 ** 2 * openmm.unit.kilocalorie_per_mole * openmm.unit.angstrom) +OPENMM_VACUUM_PERMITTIVITY = 8.8541878128e-12 * openmm.unit.farad / openmm.unit.meter +AMBER_ELECTROSTATIC_SCALE = AMBER_VACUUM_PERMITTIVITY / OPENMM_VACUUM_PERMITTIVITY + +DEFAULT_ABSOLUTE_TOLERANCE = 1e-4 # kcal/mol +DEFAULT_RELATIVE_TOLERANCE = 1e-4 +DEFAULT_PERTURB_DISTANCE = 0.1 # Ã… +DEFAULT_OPENMM_PLATFORM = "Reference" +DEFAULT_FFXML_DIRECTORY = "../../openmmforcefields/ffxml/amber" + +PADDING_DISTANCE = 5.0 # Ã… +MINIMUM_CUTOFF = 10.0 # Ã… +HARMONIC_STRENGTH = 10.0 +SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False) + +ENERGY_PRINT_UNIT = openmm.unit.kilocalorie_per_mole +DO_COLOR = sys.stdout.isatty() + +class ForceGroup(enum.Enum): + """ + Force groups for decomposing contributions to the total energy. + """ + + BONDS_UB = 1 + ANGLES = 2 + TORSIONS = 3 + CMAP = 4 + NONBONDED = 5 + +# For each force group, the Amber labels and the OpenMM force types. +FORCE_GROUP_DATA = { + ForceGroup.BONDS_UB: (("BOND", "UB"), (openmm.HarmonicBondForce,)), + ForceGroup.ANGLES: (("ANGLE",), (openmm.HarmonicAngleForce,)), + ForceGroup.TORSIONS: (("DIHED", "IMP"), (openmm.PeriodicTorsionForce,)), + ForceGroup.CMAP: (("CMAP",), (openmm.CMAPTorsionForce,)), + ForceGroup.NONBONDED: (("VDWAALS", "EELEC", "1-4 NB", "1-4 EEL"), (openmm.NonbondedForce, openmm.CustomNonbondedForce, openmm.CustomBondForce)), +} + +AMBER_ELECTROSTATIC_GROUPS = ("EELEC", "1-4 EEL") + +def main(): + """ + Main entry point for test script. Parses command-line arguments and runs. + """ + + parser = argparse.ArgumentParser(description="Test script for Amber force field conversion to OpenMM FFXML format") + + parser.add_argument( + "test_path", + nargs="*", + help="Test specifications (in a TOML file) to run", + ) + + # Flags to compute energies using particular methods. + parser.add_argument( + "--sander", + action="store_true", + help="Compute energies with AmberTools using sander", + ) + parser.add_argument( + "--openmm-amber", + action="store_true", + help="Compute energies with OpenMM using OpenMM AmberPrmtopFile", + ) + parser.add_argument( + "--openmm-ffxml", + action="store_true", + help="Compute energies with OpenMM using OpenMM ForceField", + ) + + # Flags to control energy comparison. + parser.add_argument( + "--absolute-tolerance", + type=float, + default=DEFAULT_ABSOLUTE_TOLERANCE, + metavar="kcal/mol", + help=f"Absolute tolerance for matching energies (default {DEFAULT_ABSOLUTE_TOLERANCE} kcal/mol)", + ) + parser.add_argument( + "--relative-tolerance", + type=float, + default=DEFAULT_RELATIVE_TOLERANCE, + metavar="ratio", + help=f"Relative tolerance for matching energies (default {DEFAULT_RELATIVE_TOLERANCE})", + ) + + # Flags to control adding replicates involving random coordinate + # perturbation. + parser.add_argument( + "--perturb-replicates", + type=int, + default=0, + metavar="count", + help="Repeat tests with positions perturbed from minimum energy this many times", + ) + parser.add_argument( + "--perturb-distance", + type=float, + default=DEFAULT_PERTURB_DISTANCE, + metavar="Ã…", + help=f"Perturb positions by up to this distance (default {DEFAULT_PERTURB_DISTANCE} Ã…)", + ) + parser.add_argument( + "--perturb-seed", + type=int, + metavar="seed", + help="Random seed for initializing configurations and repeating tests with perturbed positions", + ) + + # Miscellaneous options. + parser.add_argument( + "--debug-exceptions", + action="store_true", + help="Treat exceptions as fatal errors rather than marking tests as failures", + ) + parser.add_argument( + "--dump", + action="store_true", + help="Dump input files for debugging", + ) + parser.add_argument( + "--openmm-platform", + default=DEFAULT_OPENMM_PLATFORM, + choices=["automatic"] + [openmm.Platform.getPlatform(index).getName() for index in range(openmm.Platform.getNumPlatforms())], + help=f"Platform for OpenMM to use, or \"automatic\" to let OpenMM choose (default {DEFAULT_OPENMM_PLATFORM})", + ) + + # Specify directories where parameter files can be found. + parser.add_argument( + "--ffxml-directory", + default=DEFAULT_FFXML_DIRECTORY, + metavar="path", + help=f"Path to OpenMM force field files (default {DEFAULT_FFXML_DIRECTORY})", + ) + + run(parser.parse_args()) + +def run(args): + """ + Runs the specified tests with the specified options and exits. The return + code will be the number of failed tests. + + Parameters + ---------- + args : argparse.Namespace + Command-line arguments. + """ + + runner = TestRunner( + args.sander, + args.openmm_amber, + args.openmm_ffxml, + args.absolute_tolerance * openmm.unit.kilocalorie_per_mole, + args.relative_tolerance, + args.perturb_replicates, + args.perturb_distance, + numpy.random.default_rng(seed=args.perturb_seed), + args.dump, + args.openmm_platform, + args.ffxml_directory, + ) + + test_results = [] + for test_path in args.test_path: + print(f"Reading tests from test file {test_path!r}...") + print() + + with open(test_path, "rb") as test_spec_file: + test_specs = tomllib.load(test_spec_file) + for test_spec in test_specs.get("test", []): + test_name = test_spec.get("name", "") + test_label = f"{test_path}:{test_name}" + if args.debug_exceptions: + term_failure_count = runner.run_test(test_spec) + test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) + else: + try: + term_failure_count = runner.run_test(test_spec) + except Exception as error: + test_results.append((test_label, False, f"{type(error).__name__}: {error}")) + else: + test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) + + if not test_results: + print("No tests run (use --help for information on how to specify tests)") + sys.exit() + + # Summarize test results. + test_count = len(test_results) + test_names, success_flags, _ = zip(*test_results) + success_count = sum(success_flags) + failure_count = test_count - success_count + + print(f"Ran {test_count} tests ({success_count} successes, {failure_count} failures)") + test_name_width = max(map(len, test_names)) + for test_name, success_flag, test_message in test_results: + formatted_line = f"{'Succeeded' if success_flag else 'Failed':9} {test_message}" + print(f" {test_name:{test_name_width}} {formatted_line if success_flag else color_message(formatted_line)}") + + sys.exit(failure_count) + +class TestRunner: + """ + Holds options used for running tests. + + Parameters + ---------- + do_sander : bool + Whether or not to compute energies with AmberTools. + do_openmm_amber : bool + Whether or not to compute energies with OpenMM using OpenMM + AmberPrmtopFile. + do_openmm_ffxml : bool + Whether or not to compute energies with OpenMM using OpenMM ForceField. + absolute_tolerance : openmm.unit.Quantity + Absolute tolerance for matching energies. + relative_tolerance : float + Relative tolerance for matching energies. + perturb_replicates : int + Number of sets of perturbed coordinates to test. + perturb_distance : float + Maximum distance by which to perturb coordinates. + perturb_rng: numpy.random.Generator + The random number generator used to perturb coordinates. + do_dump : bool + Whether or not to dump input files for debugging. + openmm_platform : str + Name of an OpenMM Platform to use, or "automatic" to let OpenMM choose. + ffxml_directory : str + Directory containing OpenMM force field files. + """ + + def __init__( + self, + do_sander, + do_openmm_amber, + do_openmm_ffxml, + absolute_tolerance, + relative_tolerance, + perturb_replicates, + perturb_distance, + perturb_rng, + do_dump, + openmm_platform, + ffxml_directory, + ): + self.do_sander = do_sander + self.do_openmm_amber = do_openmm_amber + self.do_openmm_ffxml = do_openmm_ffxml + self.absolute_tolerance = absolute_tolerance + self.relative_tolerance = relative_tolerance + self.perturb_replicates = perturb_replicates + self.perturb_distance = perturb_distance + self.perturb_rng = perturb_rng + self.do_dump = do_dump + self.openmm_platform = openmm_platform + self.ffxml_directory = ffxml_directory + + def run_test(self, test_spec): + """ + Runs the specified test with the stored options. + + Parameters + ---------- + test_spec : dict + A test case specification. + + Returns + ------- + int + The number of failed checks. + """ + + test_name = test_spec.get("name", "") + chains = test_spec.get("chains", []) + leaprcs = test_spec.get("leaprcs", []) + ffxmls = test_spec.get("ffxmls", []) + + dump_prefix = "".join(character if character.isascii() and character.isalnum() else "_" for character in test_name) + force_field = openmm.app.ForceField(*(os.path.join(self.ffxml_directory, ffxml) for ffxml in ffxmls)) + + with tempfile.TemporaryDirectory() as temp_dir: + # Generate initial coordinates with LEaP. + with open(os.path.join(temp_dir, "test.leap"), "w") as leap_file: + for leaprc in leaprcs: + print(f"source {leaprc}", file=leap_file) + for chain_index, chain in enumerate(chains): + sequence = " ".join(chain) + print(f"test_chain_{chain_index} = sequence {{ {sequence} }}", file=leap_file) + sequence = " ".join(f"test_chain_{chain_index}" for chain_index in range(len(chains))) + print(f"test_chains = sequence {{ {sequence} }}", file=leap_file) + print("saveAmberParm test_chains test.top test.crd", file=leap_file) + print("savePdb test_chains test.pdb", file=leap_file) + print("quit", file=leap_file) + result = subprocess.run(["tleap", "-f", "test.leap"], cwd=temp_dir, capture_output=True) + + if self.do_dump: + with open(f"{dump_prefix}_leap.log", "wb") as dump_file: + dump_file.write(result.stdout) + dump_file.write(result.stderr) + + if result.returncode: + print(result.stdout.decode()) + print(result.stderr.decode()) + raise RuntimeError(f"tleap exited with code {result.returncode}") + + # Load PDB output. + pdb = openmm.app.PDBFile(os.path.join(temp_dir, "test.pdb")) + positions = numpy.array([position.value_in_unit(openmm.unit.angstrom) for position in pdb.positions]) + + # We may have to patch up the PDB topology based on the prmtop if + # non-standard residues were involved. + prmtop = openmm.app.AmberPrmtopFile(os.path.join(temp_dir, "test.top")) + pdb_atoms = list(pdb.topology.atoms()) + pdb_bonds = set() + for bond in pdb.topology.bonds(): + index_1 = bond.atom1.index + index_2 = bond.atom2.index + pdb_bonds.add((min(index_1, index_2), max(index_1, index_2))) + prmtop_bonds = set() + for bond in prmtop.topology.bonds(): + index_1 = bond.atom1.index + index_2 = bond.atom2.index + prmtop_bonds.add((min(index_1, index_2), max(index_1, index_2))) + if pdb_bonds - prmtop_bonds: + raise ValueError("PDB topology has bonds not present in prmtop topology") + for index_1, index_2 in sorted(prmtop_bonds - pdb_bonds): + pdb.topology.addBond(pdb_atoms[index_1], pdb_atoms[index_2]) + + # Space out chains from each other to prevent overlapping atoms. + x_ranges = [] + for chain in pdb.topology.chains(): + x_positions = [positions[atom.index][0] for atom in chain.atoms()] + x_ranges.append((min(x_positions), max(x_positions))) + x_offsets = [] + for chain_index in range(len(x_ranges)): + if chain_index: + x_offsets.append(PADDING_DISTANCE + x_offsets[chain_index - 1] + x_ranges[chain_index - 1][1] - x_ranges[chain_index][0]) + else: + x_offsets.append(0.0) + for chain, x_offset in zip(pdb.topology.chains(), x_offsets): + for atom in chain.atoms(): + positions[atom.index, 0] += x_offset + + # Add some random perturbations to the positions. + for index in range(positions.shape[0]): + positions[index] += self.perturb_distance * random_in_unit_ball(self.perturb_rng) + + # Create an OpenMM system to generate an initial configuration by + # minimizing the energy subject to a harmonic force that pulls + # particles together. + system = force_field.createSystem(pdb.topology, **SYSTEM_OPTIONS) + force = openmm.CustomExternalForce(f"{HARMONIC_STRENGTH}*(x*x+y*y+z*z)") + for particle_index in range(system.getNumParticles()): + force.addParticle(particle_index) + system.addForce(force) + context = self._make_context_from_system(system) + context.setPositions(positions * openmm.unit.angstrom) + openmm.LocalEnergyMinimizer.minimize(context) + coordinates_list = [context.getState(positions=True).getPositions(asNumpy=True)] + + # Generate sets of perturbed positions if desired. + for _ in range(self.perturb_replicates): + perturbed_positions = numpy.array(coordinates_list[0].value_in_unit(openmm.unit.angstrom)) + for particle_index in range(perturbed_positions.shape[0]): + perturbed_positions[particle_index] += self.perturb_distance * random_in_unit_ball(self.perturb_rng) + context.setPositions(perturbed_positions * openmm.unit.angstrom) + context.applyConstraints(context.getIntegrator().getConstraintTolerance()) + coordinates_list.append(context.getState(positions=True).getPositions(asNumpy=True)) + + # Run tests and get results. + print(f"Test {test_name!r}:") + results_sets = {} + if self.do_sander: + print(" (Running sander)") + results_sets["sander"] = self.get_sander_energies(temp_dir, coordinates_list, f"{dump_prefix}_sander" if self.do_dump else None) + if self.do_openmm_amber: + print(" (Running OpenMM reading Amber prmtop file)") + results_sets["openmm_amber"] = self.get_openmm_amber_energies(temp_dir, coordinates_list, f"{dump_prefix}_openmm_amber" if self.do_dump else None) + if self.do_openmm_ffxml: + print(" (Running OpenMM creating system from FFXML)") + results_sets["openmm_ffxml"] = self.get_openmm_ffxml_energies(temp_dir, coordinates_list, f"{dump_prefix}_openmm_ffxml" if self.do_dump else None, force_field, pdb.topology) + print() + + if len(results_sets) < 2: + raise ValueError("must specify at least 2 methods to compare") + + failure_count = 0 + for (name_1, results_1), (name_2, results_2) in itertools.combinations(results_sets.items(), 2): + print(f" Comparing {name_1} vs. {name_2}") + + # Print results for energies. + print(f" {'Energy error':20} {'|ΔE| (kcal/mol)':20} {'Relative':12}") + for force_group in (None, *ForceGroup): + difference_data = [] + for result_1, result_2 in zip(results_1, results_2): + energy_1 = result_1[force_group] + energy_2 = result_2[force_group] + difference_data.append((energy_1, energy_2, *self._compare_energies(energy_1, energy_2))) + failure_count += self._format_energy_difference_data("TOTAL" if force_group is None else force_group.name, difference_data) + print() + + return failure_count + + def get_sander_energies(self, temp_dir, coordinates_list, dump_prefix): + """ + Computes energies with AmberTools using sander. + + Parameters + ---------- + temp_dir : str + Path to a temporary directory containing test files. + coordinates_list : list + A list of arrays of positions. Energies will be evaluated for each + set of coordinates. + dump_prefix : str or None + Prefix for names of input files to dump for debugging, or None to + skip dumping. + + Returns + ------- + list + For each set of coordinates, a dictionary containing the energy for + each ForceGroup (or None for the total potential energy). + """ + + # Make an input file for sander. Choose a cutoff larger than the + # diagonal of the axis-aligned bounding box of all coordinates (a cheap + # way to ensure the cutoff will include all pairs). + with open(os.path.join(temp_dir, "test.nml"), "w") as sander_file: + cutoff = MINIMUM_CUTOFF + for coordinates in coordinates_list: + coordinates_angstrom = coordinates.value_in_unit(openmm.unit.angstrom) + cutoff = max(cutoff, 0.01 + 1.01 * numpy.linalg.norm(numpy.amax(coordinates_angstrom, axis=0) - numpy.amin(coordinates_angstrom, axis=0))) + print(f"\n&cntrl\nioutfm=0,ntb=0,cut={cutoff}\n/", file=sander_file) + + if dump_prefix is not None: + shutil.copyfile(os.path.join(temp_dir, "test.nml"), f"{dump_prefix}.nml") + shutil.copyfile(os.path.join(temp_dir, "test.top"), f"{dump_prefix}.top") + + results = [] + for coordinates in coordinates_list: + # Write coordinates and call sander. + with open(os.path.join(temp_dir, "test.crd"), "w") as inpcrd_file: + print(f"\n{coordinates.shape[0]:6}", file=inpcrd_file) + coordinates_flat = coordinates.value_in_unit(openmm.unit.angstrom).flatten() + for line_index in range((coordinates_flat.size + 5) // 6): + print("".join(f"{value:12.7f}" for value in coordinates_flat[6 * line_index:6 * (line_index + 1)]), file=inpcrd_file) + sander_result = subprocess.run(["sander", "-O", "-i", "test.nml", "-o", "test.log", "-p", "test.top", "-c", "test.crd", "-inf", "test.ene"], cwd=temp_dir, capture_output=True) + + if sander_result.returncode: + try: + with open(os.path.join(temp_dir, "test.log"), "r") as log_file: + print(log_file.read()) + except FileNotFoundError: + pass + raise RuntimeError(f"sander exited with code {sander_result.returncode}") + + # Read energy file. + with open(os.path.join(temp_dir, "test.ene"), "r") as energy_file: + # Adapted from OpenFF Interchange. + # See https://github.com/openforcefield/openff-interchange/. + energy_data = dict() + energy_file.readline() + energy_file.readline() + for energy_line in energy_file: + for field_range in ((1, 24), (26, 50), (52, 79)): + energy_term = energy_line[field_range[0]:field_range[1]] + if "=" in energy_term: + energy_type, energy_value = energy_term.split("=") + energy_data[energy_type.strip()] = float(energy_value.strip()) + + result = {} + for force_group in ForceGroup: + result[force_group] = sum(energy_data.get(label, 0.0) for label in FORCE_GROUP_DATA[force_group][0]) * openmm.unit.kilocalorie_per_mole + result[None] = energy_data["EPtot"] * openmm.unit.kilocalorie_per_mole + + # Do correction for Amber's value of the electric constant. + electrostatic_energy = sum(energy_data.get(label, 0.0) for label in AMBER_ELECTROSTATIC_GROUPS) * openmm.unit.kilocalorie_per_mole + electrostatic_shift = electrostatic_energy * (AMBER_ELECTROSTATIC_SCALE - 1.0) + result[ForceGroup.NONBONDED]+= electrostatic_shift + result[None] += electrostatic_shift + + results.append(result) + + return results + + def get_openmm_amber_energies(self, temp_dir, coordinates_list, dump_prefix): + """ + Computes energies with OpenMM using OpenMM AmberPrmtopFile. + + Parameters + ---------- + temp_dir : str + Path to a temporary directory containing test files. + coordinates_list : list + A list of arrays of positions. Energies will be evaluated for each + set of coordinates. + dump_prefix : str or None + Prefix for names of input files to dump for debugging, or None to + skip dumping. + + Returns + ------- + list + For each set of coordinates, a dictionary containing the energy for + each ForceGroup (or None for the total potential energy). + """ + + prmtop_path = os.path.join(temp_dir, "test.top") + if dump_prefix is not None: + shutil.copyfile(prmtop_path, f"{dump_prefix}.top") + prmtop = openmm.app.AmberPrmtopFile(prmtop_path) + return self._evaluate_openmm(prmtop.createSystem(**SYSTEM_OPTIONS), coordinates_list, dump_prefix, prmtop.topology) + + def get_openmm_ffxml_energies(self, temp_dir, coordinates_list, dump_prefix, force_field, topology): + """ + Computes energies with OpenMM using OpenMM AmberPrmtopFile. + + Parameters + ---------- + temp_dir : str + Path to a temporary directory containing test files. + coordinates_list : list + A list of arrays of positions. Energies will be evaluated for each + set of coordinates. + dump_prefix : str or None + Prefix for names of input files to dump for debugging, or None to + skip dumping. + force_field : openmm.app.ForceField + The force field to use to create a system. + topology : openmm.app.Topology + The topology to use to create a system. + + Returns + ------- + list + For each set of coordinates, a dictionary containing the energy for + each ForceGroup (or None for the total potential energy). + """ + + return self._evaluate_openmm(force_field.createSystem(topology, **SYSTEM_OPTIONS), coordinates_list, dump_prefix, topology) + + def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): + """ + Evaluates energies for an OpenMM system. This will modify the system. + + Parameters + ---------- + system : openmm.System + The system for which to create a context and perform the evaluation. + coordinates_list : list + A list of arrays of positions. Energies will be evaluated for each + set of coordinates. + dump_prefix : str or None + Prefix for names of input files to dump for debugging, or None to + skip dumping. + topology : openmm.app.Topology + Topology for PDB dumping. + + Returns + ------- + list + For each set of coordinates, a dictionary containing the energy for + each ForceGroup (or None for the total potential energy). + """ + + # Set force groups of all forces in the System. + for force_index, force in enumerate(system.getForces()): + for force_group in ForceGroup: + if isinstance(force, FORCE_GROUP_DATA[force_group][1]): + force.setForceGroup(force_group.value) + break + else: + raise RuntimeError(f"unknown force {type(force).__name__}") + + if dump_prefix is not None: + with open(f"{dump_prefix}.xml", "w") as dump_file: + dump_file.write(openmm.XmlSerializer.serialize(system)) + with open(f"{dump_prefix}.pdb", "w") as pdb_file: + openmm.app.PDBFile.writeFile(topology, coordinates_list[0], pdb_file) + + context = self._make_context_from_system(system) + + results = [] + for coordinates in coordinates_list: + context.setPositions(coordinates) + + result = {} + + # Evaluate energies for the entire system. + state = context.getState(getEnergy=True) + result[None] = state.getPotentialEnergy() + + # Evaluate energies for each force group. + for force_group in ForceGroup: + state = context.getState(getEnergy=True, groups={force_group.value}) + result[force_group] = state.getPotentialEnergy() + + results.append(result) + + return results + + def _compare_energies(self, energy_1, energy_2): + """ + Helper function for comparing energies. + + Parameters + ---------- + energy_1 : openmm.unit.Quantity + The first energy to compare. + energy_2 : openmm.unit.Quantity + The second energy to compare. + + Returns + ------- + openmm.unit.Quantity, float + The magnitude of the difference between energies, and the relative + difference. Both values will be non-negative. The relative + difference will use whatever energy value has the larger magnitude + as a reference scale, and will be zero if both energies are zero. + """ + + absolute_difference = abs(energy_2 - energy_1) + if energy_1 or energy_2: + relative_difference = absolute_difference / max(abs(energy_1), abs(energy_2)) + else: + relative_difference = 0.0 + return absolute_difference, relative_difference + + def _format_energy_difference_data(self, label, difference_data): + """ + Prints a table of energy difference data. + + Parameters + ---------- + label : str + A label for the relevant force group. + difference_data : list(tuple(openmm.unit.Quantity, openmm.unit.Quantity, openmm.unit.Quantity, float)) + For each set of coordinates tested, energies evaluated in two ways, + followed by the output of _compare_energies(). + + Returns + ------- + bool + Whether or not any test failures were detected. + """ + + energies_1, energies_2, absolute_differences, relative_differences = zip(*difference_data) + failures = [ + absolute_difference > self.absolute_tolerance and relative_difference > self.relative_tolerance + for absolute_difference, relative_difference in zip(absolute_differences, relative_differences) + ] + + any_failures = any(failures) + formatted_line = f"{max(absolute_differences).value_in_unit(ENERGY_PRINT_UNIT):20.12e} {max(relative_differences):12.8f}" + if any_failures: + formatted_line = f"{color_message(formatted_line)} E_1 (kcal/mol) E_2 (kcal/mol)" + print(f" {label:20} {formatted_line}") + if any_failures: + for energy_1, energy_2, failure in zip(energies_1, energies_2, failures): + formatted_line = f"{energy_1.value_in_unit(ENERGY_PRINT_UNIT):20.12e} {energy_2.value_in_unit(ENERGY_PRINT_UNIT):20.12e}" + print(f"{' ' * 66}{color_message(formatted_line) if failure else formatted_line}") + + return any_failures + + def _make_context_from_system(self, system): + """ + Creates an OpenMM Context from a System. + + Parameters + ---------- + system : openmm.System + The System from which to create a Context. + + Returns + ------- + openmm.Context + A Context with a dummy Integrator and the requested Platform. + """ + + # Dummy integrator should not be utilized except to get a default + # constraint tolerance. + integrator = openmm.VerletIntegrator(0.001) + + if self.openmm_platform == "automatic": + return openmm.Context(system, integrator) + else: + return openmm.Context(system, integrator, openmm.Platform.getPlatformByName(self.openmm_platform)) + +def random_in_unit_ball(generator): + """ + Generates a random point in the closed unit ball. + + Parameters + ---------- + generator : numpy.random.Generator + Generator used to produce random values. + + Returns + ------- + numpy.ndarray + 3-vector of floating-point numbers uniformly randomly drawn from the + closed unit ball. + """ + + # Generate by rejection sampling starting from an axis-aligned cube of side + # length 2 centered at the origin. + while True: + vector = generator.uniform(-1, 1, 3) + if vector @ vector <= 1: + return vector + +def color_message(message, ansi="1;38;5;216"): + """ + Generates ANSI escape sequences to highlight a message with color or other + effects. + + Parameters + ---------- + message : str + The message to color. + ansi : str + The ANSI formatting codes to apply. + + Returns + ------- + str + A colored message, if the standard output stream is a TTY; otherwise, + the message unmodified. + """ + + return f"\x1b[{ansi}m{message}\x1b[0m" if DO_COLOR else message + +if __name__ == "__main__": + main() From 66cfa7efd84f9809a264e58e43513beba3ebe3b3 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 29 Aug 2025 13:44:55 -0700 Subject: [PATCH 04/11] Better handling of test case generation --- amber/convert_amber.py | 19 +- amber/test/README.md | 101 + amber/test/cases/lipid.01/test.0.leap | 9 + amber/test/cases/lipid.01/test.1.leap | 9 + amber/test/cases/lipid.01/test.json | 18 + amber/test/cases/lipid.01/test.pdb | 910 ++ amber/test/cases/lipid.02/test.0.leap | 10 + amber/test/cases/lipid.02/test.1.leap | 10 + amber/test/cases/lipid.02/test.json | 18 + amber/test/cases/lipid.02/test.pdb | 1476 +++ amber/test/cases/lipid.03/test.0.leap | 10 + amber/test/cases/lipid.03/test.1.leap | 10 + amber/test/cases/lipid.03/test.json | 18 + amber/test/cases/lipid.03/test.pdb | 1464 +++ amber/test/cases/lipid.04/test.0.leap | 10 + amber/test/cases/lipid.04/test.1.leap | 10 + amber/test/cases/lipid.04/test.json | 18 + amber/test/cases/lipid.04/test.pdb | 1542 +++ amber/test/cases/lipid.05/test.0.leap | 10 + amber/test/cases/lipid.05/test.json | 10 + amber/test/cases/lipid.05/test.pdb | 1616 +++ amber/test/cases/lipid.06/test.0.leap | 10 + amber/test/cases/lipid.06/test.json | 10 + amber/test/cases/lipid.06/test.pdb | 1431 +++ amber/test/cases/nucleic.01/test.0.leap | 16 + amber/test/cases/nucleic.01/test.1.leap | 16 + amber/test/cases/nucleic.01/test.10.leap | 16 + amber/test/cases/nucleic.01/test.11.leap | 16 + amber/test/cases/nucleic.01/test.12.leap | 16 + amber/test/cases/nucleic.01/test.13.leap | 16 + amber/test/cases/nucleic.01/test.14.leap | 16 + amber/test/cases/nucleic.01/test.15.leap | 16 + amber/test/cases/nucleic.01/test.16.leap | 16 + amber/test/cases/nucleic.01/test.17.leap | 16 + amber/test/cases/nucleic.01/test.18.leap | 16 + amber/test/cases/nucleic.01/test.19.leap | 16 + amber/test/cases/nucleic.01/test.2.leap | 16 + amber/test/cases/nucleic.01/test.3.leap | 16 + amber/test/cases/nucleic.01/test.4.leap | 16 + amber/test/cases/nucleic.01/test.5.leap | 16 + amber/test/cases/nucleic.01/test.6.leap | 16 + amber/test/cases/nucleic.01/test.7.leap | 16 + amber/test/cases/nucleic.01/test.8.leap | 16 + amber/test/cases/nucleic.01/test.9.leap | 16 + amber/test/cases/nucleic.01/test.json | 162 + amber/test/cases/nucleic.01/test.pdb | 3950 ++++++ amber/test/cases/nucleic.02/test.0.leap | 12 + amber/test/cases/nucleic.02/test.1.leap | 12 + amber/test/cases/nucleic.02/test.2.leap | 12 + amber/test/cases/nucleic.02/test.3.leap | 12 + amber/test/cases/nucleic.02/test.4.leap | 12 + amber/test/cases/nucleic.02/test.5.leap | 12 + amber/test/cases/nucleic.02/test.6.leap | 12 + amber/test/cases/nucleic.02/test.json | 58 + amber/test/cases/nucleic.02/test.pdb | 3232 +++++ amber/test/cases/nucleic.03/test.0.leap | 15 + amber/test/cases/nucleic.03/test.1.leap | 15 + amber/test/cases/nucleic.03/test.10.leap | 16 + amber/test/cases/nucleic.03/test.2.leap | 15 + amber/test/cases/nucleic.03/test.3.leap | 15 + amber/test/cases/nucleic.03/test.4.leap | 15 + amber/test/cases/nucleic.03/test.5.leap | 15 + amber/test/cases/nucleic.03/test.6.leap | 15 + amber/test/cases/nucleic.03/test.7.leap | 16 + amber/test/cases/nucleic.03/test.8.leap | 16 + amber/test/cases/nucleic.03/test.9.leap | 16 + amber/test/cases/nucleic.03/test.json | 58 + amber/test/cases/nucleic.03/test.pdb | 1508 +++ amber/test/cases/protein.01/test.0.leap | 10 + amber/test/cases/protein.01/test.1.leap | 10 + 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amber/test/cases/protein.13/test.3.leap create mode 100644 amber/test/cases/protein.13/test.4.leap create mode 100644 amber/test/cases/protein.13/test.5.leap create mode 100644 amber/test/cases/protein.13/test.json create mode 100644 amber/test/cases/protein.13/test.pdb create mode 100644 amber/test/cases/protein.14/test.0.leap create mode 100644 amber/test/cases/protein.14/test.1.leap create mode 100644 amber/test/cases/protein.14/test.2.leap create mode 100644 amber/test/cases/protein.14/test.3.leap create mode 100644 amber/test/cases/protein.14/test.4.leap create mode 100644 amber/test/cases/protein.14/test.json create mode 100644 amber/test/cases/protein.14/test.pdb create mode 100644 amber/test/cases/protein.15/test.0.leap create mode 100644 amber/test/cases/protein.15/test.1.leap create mode 100644 amber/test/cases/protein.15/test.2.leap create mode 100644 amber/test/cases/protein.15/test.3.leap create mode 100644 amber/test/cases/protein.15/test.4.leap create mode 100644 amber/test/cases/protein.15/test.json create mode 100644 amber/test/cases/protein.15/test.pdb create mode 100644 amber/test/cases/protein.16/test.0.leap create mode 100644 amber/test/cases/protein.16/test.1.leap create mode 100644 amber/test/cases/protein.16/test.2.leap create mode 100644 amber/test/cases/protein.16/test.json create mode 100644 amber/test/cases/protein.16/test.pdb create mode 100644 amber/test/cases/protein.17/test.0.leap create mode 100644 amber/test/cases/protein.17/test.1.leap create mode 100644 amber/test/cases/protein.17/test.json create mode 100644 amber/test/cases/protein.17/test.pdb create mode 100755 amber/test/generate_cases.py delete mode 100644 amber/test/make_test_files.py create mode 100755 amber/test/scan_leaprc.py mode change 100644 => 100755 amber/test/test_amber.py create mode 100644 openmmforcefields/ffxml/amber/lipid21.xml create mode 100644 openmmforcefields/ffxml/amber/lipid21_merged.xml diff --git a/amber/convert_amber.py b/amber/convert_amber.py index 3c71d4be..a3ce4e23 100644 --- a/amber/convert_amber.py +++ b/amber/convert_amber.py @@ -1997,18 +1997,13 @@ def modify_glycan_ffxml(input_ffxml_path): script = root.find("Script") text = script.text - # Bad NH torsion - text_split = text.split("\n") - text_NH_removed = [line for line in text_split if "NH" not in line] - text = "\n".join(text_NH_removed) - - # Unscaled types - pattern = re.compile("unscaled_types = set\\((\\[(.*\n)*?.*?\\])\\)") - match = pattern.search(text) - types = eval(match.group(1)) - types = [(replacements[t[0]], replacements[t[1]], replacements[t[2]], replacements[t[3]]) for t in types] - types = ",\n ".join(str(t) for t in types) - script.text = pattern.sub(f"unscaled_types = set([{types}])", text) + text_lines = [] + pattern = re.compile(r"(\(\s*')([^']*)('\s*,\s*')([^']*)('\s*,\s*')([^']*)('\s*,\s*')([^']*)('\s*(?:,\s*)?\)\s*:)") + for line in text.split("\n"): + if "NH" in line: + continue + text_lines.append(pattern.sub(lambda m: f"{m[1]}{replacements[m[2]]}{m[3]}{replacements[m[4]]}{m[5]}{replacements[m[6]]}{m[7]}{replacements[m[8]]}{m[9]}", line)) + script.text = "\n".join(text_lines) # Add initialization script for setting up GlycamTemplateMatcher initialization_script = etree.SubElement(root, "InitializationScript") diff --git a/amber/test/README.md b/amber/test/README.md new file mode 100644 index 00000000..5e7df30a --- /dev/null +++ b/amber/test/README.md @@ -0,0 +1,101 @@ +# Amber force field test suite + +This test suite attempts to cover as many residues as possible in the force +fields we support. To run the tests, use `test_amber.py`: + +``` +usage: test_amber.py [-h] [--sander] [--openmm-amber] [--openmm-ffxml] + [--absolute-tolerance kcal/mol] + [--relative-tolerance ratio] [--debug-exceptions] + [--dump] + [--openmm-platform {automatic,Reference,CPU,OpenCL}] + [--ffxml-directory path] + [test_path ...] + +Test script for Amber force field conversion to OpenMM FFXML format + +positional arguments: + test_path Test directories containing test specifications + (test.json) to run + +options: + -h, --help show this help message and exit + --sander Compute energies with AmberTools using sander + --openmm-amber Compute energies with OpenMM using OpenMM + AmberPrmtopFile + --openmm-ffxml Compute energies with OpenMM using OpenMM ForceField + --absolute-tolerance kcal/mol + Absolute tolerance for matching energies (default + 0.0002 kcal/mol) + --relative-tolerance ratio + Relative tolerance for matching energies (default + 0.0002) + --debug-exceptions Treat exceptions as fatal errors and display + tracebacks rather than marking tests as failures + --dump Dump input files for debugging + --openmm-platform {automatic,Reference,CPU,OpenCL} + Platform for OpenMM to use, or "automatic" to let + OpenMM choose (default Reference) + --ffxml-directory path + Path to OpenMM force field files (default + ../../openmmforcefields/ffxml/amber) +``` + +Each subdirectory in the `cases/` directory corresponds to a given test topology +that can be run with a number of force fields. Passing `cases/*` as the +`test_path` argument to `test_amber.py` in your shell (*i.e.*, selecting all +subdirectories) runs the full test suite. + +## Limitations + +* ff03ua (the Amber united-atom force field) is not currently tested due to LEaP + failing to parameterize many simple systems. It is not clear that there is an + easy way around this. +* Currently failing due to problems with the conversion: + * ff03 endcaps require manual modification + * Problems with inconsistent improper peripheral atom ordering + * Other tests that need to be investigated +* Remaining to be implemented: + * Tests for water and ions + * Tests for GLYCAM + * Tests with combinations of kinds of macromolecules + +## Information for test case developers + +Because not every residue is supported by every force field of a given kind in +the Amber force field distribution, setting up the test cases is not easily +fully automated. However, some tools are provided to make this task easier if +it is necessary to expand the test suite to new force fields in the future. +`scan_leaprc.py` inspects the force fields in the AmberTools installation that +it looks for based on the setting of the `AMBERHOME` environment variable: + +``` +usage: scan_leaprc.py [-h] (--list-leaprc-files | --categorize-residues) + +Searches for residues in Amber force fields in an AmberTools installation (set +$AMBERHOME or make it your current working directory) + +options: + -h, --help show this help message and exit + --list-leaprc-files Lists all leaprc files to standard output + --categorize-residues + Reads a list of leaprc files from standard input and + categorizes residues as to their membership in these + files to standard output +``` + +The `--categorize-residues` option will list residues along with what force +fields support them, to make it easier to design a single test case for several +residues that can be run against several force fields without extra effort. +You will have to manually match the appropriate set of leaprc files with the +corresponding FFXML files based on the definitions in the YAML files run by the +main conversion script in the containing folder `/amber/`. + +To actually build the test cases in `cases/`, run `generate_cases.py`. This is +not required to run the tests as the case files are distributed with this +repository, but it is only necessary if you want to add a new test case or +modify an existing one (*e.g.*, add a new force field to it). See the source +code for `generate_cases.py` for examples. In addition to specifying a set of +chain sequences, you may have to specify some special LEaP commands to build +branched chains, or work around idiosyncracies in residue definitions. Consult +the AmberTools manual for more details on how to use LEaP. diff --git a/amber/test/cases/lipid.01/test.0.leap b/amber/test/cases/lipid.01/test.0.leap new file mode 100644 index 00000000..369c7aba --- /dev/null +++ b/amber/test/cases/lipid.01/test.0.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { CHL } +chain_2 = sequence { CHL } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.01/test.1.leap b/amber/test/cases/lipid.01/test.1.leap new file mode 100644 index 00000000..e4b0a090 --- /dev/null +++ b/amber/test/cases/lipid.01/test.1.leap @@ -0,0 +1,9 @@ +source leaprc.lipid21 +chain_1 = sequence { CHL } +chain_2 = sequence { CHL } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.01/test.json b/amber/test/cases/lipid.01/test.json new file mode 100644 index 00000000..97a49399 --- /dev/null +++ b/amber/test/cases/lipid.01/test.json @@ -0,0 +1,18 @@ +[ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.01/test.pdb b/amber/test/cases/lipid.01/test.pdb new file mode 100644 index 00000000..6872732d --- /dev/null +++ b/amber/test/cases/lipid.01/test.pdb @@ -0,0 +1,910 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 C1 CHL A 1 3.801 0.450 -5.013 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.486 1.229 -5.705 1.00 0.00 H +HETATM 3 H12 CHL A 1 3.429 -0.382 -5.319 1.00 0.00 H +HETATM 4 C2 CHL A 1 5.357 0.518 -5.066 1.00 0.00 C +HETATM 5 H21 CHL A 1 5.842 -0.290 -4.567 1.00 0.00 H +HETATM 6 H22 CHL A 1 5.622 0.327 -6.061 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.840 1.961 -4.595 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.251 2.700 -5.169 1.00 0.00 H +HETATM 9 C4 CHL A 1 5.314 2.262 -3.111 1.00 0.00 C +HETATM 10 H41 CHL A 1 5.789 1.648 -2.401 1.00 0.00 H +HETATM 11 H42 CHL A 1 5.545 3.306 -2.931 1.00 0.00 H +HETATM 12 C5 CHL A 1 3.800 2.014 -2.955 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.958 3.055 -2.539 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.373 3.908 -2.134 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.491 2.984 -2.355 1.00 0.00 C +HETATM 16 H71 CHL A 1 1.332 3.497 -1.468 1.00 0.00 H +HETATM 17 H72 CHL A 1 0.942 3.357 -3.357 1.00 0.00 H +HETATM 18 C8 CHL A 1 1.040 1.514 -2.238 1.00 0.00 C +HETATM 19 H81 CHL A 1 1.557 1.156 -1.215 1.00 0.00 H +HETATM 20 C9 CHL A 1 1.669 0.826 -3.591 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.279 1.362 -4.538 1.00 0.00 H +HETATM 22 C10 CHL A 1 3.289 0.719 -3.529 1.00 0.00 C +HETATM 23 C11 CHL A 1 0.970 -0.547 -3.863 1.00 0.00 C +HETATM 24 H111 CHL A 1 1.126 -0.902 -5.024 1.00 0.00 H +HETATM 25 H112 CHL A 1 1.450 -1.419 -3.267 1.00 0.00 H +HETATM 26 C12 CHL A 1 -0.439 -0.646 -3.495 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.029 -0.170 -4.167 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.790 -1.699 -3.329 1.00 0.00 H +HETATM 29 C13 CHL A 1 -0.931 0.022 -2.181 1.00 0.00 C +HETATM 30 C14 CHL A 1 -0.408 1.482 -2.283 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.759 2.111 -3.083 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.272 2.278 -1.213 1.00 0.00 C +HETATM 33 H151 CHL A 1 -0.949 2.041 -0.271 1.00 0.00 H +HETATM 34 H152 CHL A 1 -1.568 3.366 -1.516 1.00 0.00 H +HETATM 35 C16 CHL A 1 -2.554 1.546 -1.275 1.00 0.00 C +HETATM 36 H161 CHL A 1 -2.629 1.236 -0.153 1.00 0.00 H +HETATM 37 H162 CHL A 1 -3.273 2.212 -1.670 1.00 0.00 H +HETATM 38 C17 CHL A 1 -2.475 0.283 -2.171 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.847 0.569 -3.076 1.00 0.00 H +HETATM 40 C18 CHL A 1 -0.465 -0.853 -1.020 1.00 0.00 C +HETATM 41 H181 CHL A 1 -0.606 -0.264 -0.099 1.00 0.00 H +HETATM 42 H182 CHL A 1 0.668 -1.073 -1.017 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.887 -1.693 -0.773 1.00 0.00 H +HETATM 44 C19 CHL A 1 3.686 -0.441 -2.532 1.00 0.00 C +HETATM 45 H191 CHL A 1 4.654 -0.326 -2.317 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.415 -1.376 -3.040 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.973 -0.343 -1.755 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.462 -0.791 -1.504 1.00 0.00 C +HETATM 49 H201 CHL A 1 -2.937 -1.291 -0.649 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.459 -1.973 -2.452 1.00 0.00 C +HETATM 51 H211 CHL A 1 -4.351 -2.518 -2.411 1.00 0.00 H +HETATM 52 H212 CHL A 1 -2.588 -2.577 -2.268 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.500 -1.491 -3.441 1.00 0.00 H +HETATM 54 C22 CHL A 1 -4.811 -0.196 -1.214 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.453 -0.933 -0.773 1.00 0.00 H +HETATM 56 H222 CHL A 1 -4.861 0.686 -0.557 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.647 0.102 -2.415 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.158 0.770 -2.993 1.00 0.00 H +HETATM 59 H232 CHL A 1 -5.807 -0.816 -2.913 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.956 0.759 -2.004 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.744 1.886 -1.695 1.00 0.00 H +HETATM 62 H242 CHL A 1 -7.632 1.131 -2.779 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.852 -0.042 -1.140 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.417 -0.199 -0.138 1.00 0.00 H +HETATM 65 C26 CHL A 1 -8.365 -1.439 -1.564 1.00 0.00 C +HETATM 66 H261 CHL A 1 -9.090 -1.930 -0.845 1.00 0.00 H +HETATM 67 H262 CHL A 1 -7.688 -2.204 -1.594 1.00 0.00 H +HETATM 68 H263 CHL A 1 -8.756 -1.275 -2.570 1.00 0.00 H +HETATM 69 C27 CHL A 1 -9.133 0.822 -0.811 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.737 1.517 -0.417 1.00 0.00 H +HETATM 71 H272 CHL A 1 -9.883 0.456 -0.234 1.00 0.00 H +HETATM 72 H273 CHL A 1 -9.788 1.090 -1.684 1.00 0.00 H +HETATM 73 O1 CHL A 1 7.257 2.027 -4.663 1.00 0.00 O +HETATM 74 HO1 CHL A 1 7.375 1.121 -4.569 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 C1 CHL B 1 4.389 -2.684 1.300 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.114 -2.505 0.272 1.00 0.00 H +HETATM 78 H12 CHL B 1 3.885 -3.455 1.782 1.00 0.00 H +HETATM 79 C2 CHL B 1 5.843 -3.043 1.188 1.00 0.00 C +HETATM 80 H21 CHL B 1 6.318 -3.322 2.146 1.00 0.00 H +HETATM 81 H22 CHL B 1 5.745 -3.921 0.653 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.608 -1.990 0.530 1.00 0.00 C +HETATM 83 H31 CHL B 1 6.339 -1.820 -0.477 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.572 -0.676 1.293 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.142 -0.742 2.137 1.00 0.00 H +HETATM 86 H42 CHL B 1 7.200 -0.056 0.676 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.101 -0.321 1.565 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.674 0.939 1.165 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.351 1.743 0.678 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.253 1.422 1.397 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.285 2.333 2.050 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.863 1.799 0.371 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.394 0.559 2.346 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.906 0.752 3.390 1.00 0.00 H +HETATM 95 C9 CHL B 1 2.601 -0.941 2.008 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.411 -0.890 1.058 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.184 -1.326 2.166 1.00 0.00 C +HETATM 98 C11 CHL B 1 1.582 -1.913 2.788 1.00 0.00 C +HETATM 99 H111 CHL B 1 1.463 -2.854 2.437 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.095 -2.032 3.833 1.00 0.00 H +HETATM 101 C12 CHL B 1 0.223 -1.356 3.041 1.00 0.00 C +HETATM 102 H121 CHL B 1 -0.320 -1.416 2.122 1.00 0.00 H +HETATM 103 H122 CHL B 1 -0.115 -1.965 3.795 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.189 0.159 3.468 1.00 0.00 C +HETATM 105 C14 CHL B 1 0.998 0.901 2.457 1.00 0.00 C +HETATM 106 H141 CHL B 1 0.595 0.555 1.479 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.661 2.344 2.909 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.107 2.573 3.811 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.974 3.309 2.287 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.922 2.333 3.030 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.043 3.160 3.918 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.462 2.650 2.201 1.00 0.00 H +HETATM 113 C17 CHL B 1 -1.203 0.811 3.346 1.00 0.00 C +HETATM 114 H171 CHL B 1 -1.510 0.301 2.392 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.615 0.177 4.994 1.00 0.00 C +HETATM 116 H181 CHL B 1 0.590 0.912 5.596 1.00 0.00 H +HETATM 117 H182 CHL B 1 1.667 -0.106 5.050 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.078 -0.504 5.631 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.625 -1.645 3.576 1.00 0.00 C +HETATM 120 H191 CHL B 1 5.694 -1.791 3.568 1.00 0.00 H +HETATM 121 H192 CHL B 1 4.183 -2.499 4.135 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.295 -0.945 4.246 1.00 0.00 H +HETATM 123 C20 CHL B 1 -2.296 0.601 4.615 1.00 0.00 C +HETATM 124 H201 CHL B 1 -1.988 1.153 5.390 1.00 0.00 H +HETATM 125 C21 CHL B 1 -2.455 -0.903 5.005 1.00 0.00 C +HETATM 126 H211 CHL B 1 -3.520 -1.118 5.288 1.00 0.00 H +HETATM 127 H212 CHL B 1 -1.921 -1.008 6.098 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.190 -1.605 4.354 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.666 1.256 4.186 1.00 0.00 C +HETATM 130 H221 CHL B 1 -4.493 1.205 4.973 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.565 2.386 4.310 1.00 0.00 H +HETATM 132 C23 CHL B 1 -4.195 1.159 2.767 1.00 0.00 C +HETATM 133 H231 CHL B 1 -4.079 2.032 2.129 1.00 0.00 H +HETATM 134 H232 CHL B 1 -3.715 0.379 2.183 1.00 0.00 H +HETATM 135 C24 CHL B 1 -5.599 0.650 2.669 1.00 0.00 C +HETATM 136 H241 CHL B 1 -6.116 1.330 3.177 1.00 0.00 H +HETATM 137 H242 CHL B 1 -6.263 0.851 1.699 1.00 0.00 H +HETATM 138 C25 CHL B 1 -5.869 -0.805 3.203 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.533 -0.858 4.280 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.046 -1.898 2.444 1.00 0.00 C +HETATM 141 H261 CHL B 1 -5.270 -2.888 2.904 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.019 -1.768 2.412 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.342 -2.073 1.420 1.00 0.00 H +HETATM 144 C27 CHL B 1 -7.430 -1.138 3.087 1.00 0.00 C +HETATM 145 H271 CHL B 1 -7.729 -0.350 3.857 1.00 0.00 H +HETATM 146 H272 CHL B 1 -7.535 -2.148 3.583 1.00 0.00 H +HETATM 147 H273 CHL B 1 -8.050 -0.980 2.271 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.942 -2.433 0.247 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.327 -2.745 1.111 1.00 0.00 H +TER 150 CHL B 1 +ENDMDL +MODEL 2 +HETATM 1 C1 CHL A 1 3.682 -0.241 -4.823 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.221 0.392 -5.612 1.00 0.00 H +HETATM 3 H12 CHL A 1 3.282 -1.188 -4.977 1.00 0.00 H +HETATM 4 C2 CHL A 1 5.189 -0.290 -5.135 1.00 0.00 C +HETATM 5 H21 CHL A 1 5.684 -1.030 -4.422 1.00 0.00 H +HETATM 6 H22 CHL A 1 5.392 -0.697 -6.152 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.811 1.136 -4.898 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.329 1.782 -5.614 1.00 0.00 H +HETATM 9 C4 CHL A 1 5.574 1.568 -3.441 1.00 0.00 C +HETATM 10 H41 CHL A 1 6.028 0.842 -2.738 1.00 0.00 H +HETATM 11 H42 CHL A 1 6.094 2.550 -3.180 1.00 0.00 H +HETATM 12 C5 CHL A 1 4.080 1.677 -3.237 1.00 0.00 C +HETATM 13 C6 CHL A 1 3.508 2.806 -2.893 1.00 0.00 C +HETATM 14 H61 CHL A 1 4.011 3.793 -2.934 1.00 0.00 H +HETATM 15 C7 CHL A 1 2.041 2.914 -2.492 1.00 0.00 C +HETATM 16 H71 CHL A 1 2.022 3.410 -1.614 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.611 3.474 -3.362 1.00 0.00 H +HETATM 18 C8 CHL A 1 1.454 1.453 -2.362 1.00 0.00 C +HETATM 19 H81 CHL A 1 1.765 0.979 -1.400 1.00 0.00 H +HETATM 20 C9 CHL A 1 1.849 0.523 -3.465 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.504 1.008 -4.336 1.00 0.00 H +HETATM 22 C10 CHL A 1 3.372 0.328 -3.434 1.00 0.00 C +HETATM 23 C11 CHL A 1 1.048 -0.821 -3.488 1.00 0.00 C +HETATM 24 H111 CHL A 1 1.254 -1.378 -4.405 1.00 0.00 H +HETATM 25 H112 CHL A 1 1.226 -1.474 -2.556 1.00 0.00 H +HETATM 26 C12 CHL A 1 -0.483 -0.623 -3.343 1.00 0.00 C +HETATM 27 H121 CHL A 1 -0.827 -0.063 -4.179 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.014 -1.599 -3.447 1.00 0.00 H +HETATM 29 C13 CHL A 1 -0.821 0.166 -2.018 1.00 0.00 C +HETATM 30 C14 CHL A 1 -0.050 1.543 -2.278 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.408 1.878 -3.263 1.00 0.00 H +HETATM 32 C15 CHL A 1 -0.689 2.498 -1.234 1.00 0.00 C +HETATM 33 H151 CHL A 1 -0.325 2.325 -0.236 1.00 0.00 H +HETATM 34 H152 CHL A 1 -0.523 3.590 -1.404 1.00 0.00 H +HETATM 35 C16 CHL A 1 -2.185 1.997 -1.129 1.00 0.00 C +HETATM 36 H161 CHL A 1 -2.394 1.788 -0.055 1.00 0.00 H +HETATM 37 H162 CHL A 1 -2.938 2.729 -1.505 1.00 0.00 H +HETATM 38 C17 CHL A 1 -2.333 0.723 -2.013 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.589 1.039 -3.063 1.00 0.00 H +HETATM 40 C18 CHL A 1 -0.427 -0.588 -0.722 1.00 0.00 C +HETATM 41 H181 CHL A 1 -0.662 -0.180 0.277 1.00 0.00 H +HETATM 42 H182 CHL A 1 0.657 -1.002 -0.727 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.986 -1.520 -0.704 1.00 0.00 H +HETATM 44 C19 CHL A 1 3.878 -0.783 -2.373 1.00 0.00 C +HETATM 45 H191 CHL A 1 4.955 -0.746 -2.411 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.581 -1.797 -2.693 1.00 0.00 H +HETATM 47 H193 CHL A 1 3.504 -0.634 -1.374 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.297 -0.317 -1.356 1.00 0.00 C +HETATM 49 H201 CHL A 1 -2.980 -0.463 -0.291 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.395 -1.696 -2.122 1.00 0.00 C +HETATM 51 H211 CHL A 1 -4.294 -2.249 -1.799 1.00 0.00 H +HETATM 52 H212 CHL A 1 -2.565 -2.347 -2.011 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.515 -1.667 -3.198 1.00 0.00 H +HETATM 54 C22 CHL A 1 -4.671 0.320 -1.117 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.313 -0.196 -0.407 1.00 0.00 H +HETATM 56 H222 CHL A 1 -4.575 1.386 -0.713 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.564 0.472 -2.343 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.057 1.095 -3.109 1.00 0.00 H +HETATM 59 H232 CHL A 1 -5.718 -0.511 -2.879 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.939 1.084 -2.185 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.847 2.215 -1.993 1.00 0.00 H +HETATM 62 H242 CHL A 1 -7.477 1.009 -3.118 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.832 0.421 -1.128 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.217 0.127 -0.248 1.00 0.00 H +HETATM 65 C26 CHL A 1 -8.201 -0.986 -1.620 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.608 -1.702 -0.865 1.00 0.00 H +HETATM 67 H262 CHL A 1 -7.251 -1.425 -1.986 1.00 0.00 H +HETATM 68 H263 CHL A 1 -8.902 -0.947 -2.451 1.00 0.00 H +HETATM 69 C27 CHL A 1 -9.091 1.156 -0.778 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.830 2.137 -0.626 1.00 0.00 H +HETATM 71 H272 CHL A 1 -9.648 0.782 -0.023 1.00 0.00 H +HETATM 72 H273 CHL A 1 -9.751 1.020 -1.573 1.00 0.00 H +HETATM 73 O1 CHL A 1 7.256 1.189 -4.935 1.00 0.00 O +HETATM 74 HO1 CHL A 1 7.669 0.442 -4.472 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 C1 CHL B 1 4.402 -2.647 1.439 1.00 0.00 C +HETATM 77 H11 CHL B 1 3.542 -2.844 0.833 1.00 0.00 H +HETATM 78 H12 CHL B 1 4.207 -3.275 2.321 1.00 0.00 H +HETATM 79 C2 CHL B 1 5.719 -3.160 0.765 1.00 0.00 C +HETATM 80 H21 CHL B 1 6.316 -3.295 1.701 1.00 0.00 H +HETATM 81 H22 CHL B 1 5.474 -4.057 0.373 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.302 -2.208 -0.222 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.674 -2.109 -1.118 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.406 -0.823 0.413 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.094 -0.885 1.349 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.940 -0.047 -0.208 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.100 -0.250 0.978 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.751 0.972 0.706 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.347 1.629 0.076 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.513 1.645 1.267 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.723 2.751 1.500 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.766 1.777 0.398 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.738 0.873 2.374 1.00 0.00 C +HETATM 94 H81 CHL B 1 3.185 1.060 3.387 1.00 0.00 H +HETATM 95 C9 CHL B 1 2.848 -0.669 2.096 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.539 -0.679 1.043 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.311 -1.168 1.928 1.00 0.00 C +HETATM 98 C11 CHL B 1 1.974 -1.463 3.042 1.00 0.00 C +HETATM 99 H111 CHL B 1 2.050 -2.527 2.750 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.306 -1.317 4.096 1.00 0.00 H +HETATM 101 C12 CHL B 1 0.469 -1.080 2.984 1.00 0.00 C +HETATM 102 H121 CHL B 1 0.116 -1.288 1.954 1.00 0.00 H +HETATM 103 H122 CHL B 1 -0.121 -1.581 3.719 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.415 0.472 3.335 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.254 1.224 2.303 1.00 0.00 C +HETATM 106 H141 CHL B 1 0.963 1.057 1.362 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.885 2.690 2.533 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.384 3.037 3.318 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.978 3.417 1.683 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.597 2.624 2.901 1.00 0.00 C +HETATM 111 H161 CHL B 1 -0.711 3.163 3.861 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.211 3.059 2.190 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.994 1.105 3.027 1.00 0.00 C +HETATM 114 H171 CHL B 1 -1.348 0.621 2.111 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.875 0.696 4.877 1.00 0.00 C +HETATM 116 H181 CHL B 1 0.700 1.728 5.292 1.00 0.00 H +HETATM 117 H182 CHL B 1 2.000 0.624 4.952 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.431 0.054 5.606 1.00 0.00 H +HETATM 119 C19 CHL B 1 5.067 -1.062 3.340 1.00 0.00 C +HETATM 120 H191 CHL B 1 5.979 -1.602 3.206 1.00 0.00 H +HETATM 121 H192 CHL B 1 4.441 -1.558 4.101 1.00 0.00 H +HETATM 122 H193 CHL B 1 5.411 -0.051 3.712 1.00 0.00 H +HETATM 123 C20 CHL B 1 -2.165 0.950 4.014 1.00 0.00 C +HETATM 124 H201 CHL B 1 -1.931 1.519 4.954 1.00 0.00 H +HETATM 125 C21 CHL B 1 -2.300 -0.450 4.656 1.00 0.00 C +HETATM 126 H211 CHL B 1 -3.248 -0.628 5.098 1.00 0.00 H +HETATM 127 H212 CHL B 1 -1.559 -0.836 5.458 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.144 -1.238 3.999 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.503 1.407 3.469 1.00 0.00 C +HETATM 130 H221 CHL B 1 -4.210 1.438 4.340 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.480 2.462 3.297 1.00 0.00 H +HETATM 132 C23 CHL B 1 -4.060 0.511 2.362 1.00 0.00 C +HETATM 133 H231 CHL B 1 -4.055 1.071 1.489 1.00 0.00 H +HETATM 134 H232 CHL B 1 -3.355 -0.253 2.151 1.00 0.00 H +HETATM 135 C24 CHL B 1 -5.540 0.041 2.626 1.00 0.00 C +HETATM 136 H241 CHL B 1 -6.148 0.567 3.293 1.00 0.00 H +HETATM 137 H242 CHL B 1 -6.071 -0.042 1.649 1.00 0.00 H +HETATM 138 C25 CHL B 1 -5.556 -1.572 3.023 1.00 0.00 C +HETATM 139 H251 CHL B 1 -4.947 -1.650 3.951 1.00 0.00 H +HETATM 140 C26 CHL B 1 -4.726 -2.547 2.126 1.00 0.00 C +HETATM 141 H261 CHL B 1 -4.441 -3.372 2.738 1.00 0.00 H +HETATM 142 H262 CHL B 1 -3.881 -2.048 1.682 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.346 -2.943 1.324 1.00 0.00 H +HETATM 144 C27 CHL B 1 -7.028 -1.983 3.191 1.00 0.00 C +HETATM 145 H271 CHL B 1 -7.517 -1.255 3.632 1.00 0.00 H +HETATM 146 H272 CHL B 1 -7.179 -2.977 3.690 1.00 0.00 H +HETATM 147 H273 CHL B 1 -7.523 -2.179 2.227 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.576 -2.682 -0.488 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.030 -2.915 0.300 1.00 0.00 H +TER 150 CHL B 1 +ENDMDL +MODEL 3 +HETATM 1 C1 CHL A 1 4.199 -0.344 -4.819 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.680 0.250 -5.566 1.00 0.00 H +HETATM 3 H12 CHL A 1 3.872 -1.402 -4.958 1.00 0.00 H +HETATM 4 C2 CHL A 1 5.689 -0.223 -5.108 1.00 0.00 C +HETATM 5 H21 CHL A 1 6.189 -0.887 -4.440 1.00 0.00 H +HETATM 6 H22 CHL A 1 5.833 -0.602 -6.137 1.00 0.00 H +HETATM 7 C3 CHL A 1 6.239 1.168 -4.894 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.738 1.831 -5.646 1.00 0.00 H +HETATM 9 C4 CHL A 1 5.924 1.653 -3.517 1.00 0.00 C +HETATM 10 H41 CHL A 1 6.471 1.097 -2.793 1.00 0.00 H +HETATM 11 H42 CHL A 1 6.343 2.655 -3.481 1.00 0.00 H +HETATM 12 C5 CHL A 1 4.429 1.542 -3.236 1.00 0.00 C +HETATM 13 C6 CHL A 1 3.855 2.543 -2.654 1.00 0.00 C +HETATM 14 H61 CHL A 1 4.406 3.469 -2.470 1.00 0.00 H +HETATM 15 C7 CHL A 1 2.405 2.611 -2.280 1.00 0.00 C +HETATM 16 H71 CHL A 1 2.257 3.109 -1.354 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.917 3.242 -2.949 1.00 0.00 H +HETATM 18 C8 CHL A 1 1.775 1.161 -2.151 1.00 0.00 C +HETATM 19 H81 CHL A 1 2.024 0.751 -1.174 1.00 0.00 H +HETATM 20 C9 CHL A 1 2.269 0.302 -3.334 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.974 0.782 -4.282 1.00 0.00 H +HETATM 22 C10 CHL A 1 3.792 0.160 -3.381 1.00 0.00 C +HETATM 23 C11 CHL A 1 1.478 -1.082 -3.383 1.00 0.00 C +HETATM 24 H111 CHL A 1 1.801 -1.611 -4.314 1.00 0.00 H +HETATM 25 H112 CHL A 1 1.772 -1.724 -2.509 1.00 0.00 H +HETATM 26 C12 CHL A 1 -0.058 -0.992 -3.338 1.00 0.00 C +HETATM 27 H121 CHL A 1 -0.365 -0.591 -4.319 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.442 -1.980 -3.333 1.00 0.00 H +HETATM 29 C13 CHL A 1 -0.507 -0.139 -2.168 1.00 0.00 C +HETATM 30 C14 CHL A 1 0.206 1.246 -2.336 1.00 0.00 C +HETATM 31 H141 CHL A 1 0.010 1.601 -3.390 1.00 0.00 H +HETATM 32 C15 CHL A 1 -0.633 2.190 -1.543 1.00 0.00 C +HETATM 33 H151 CHL A 1 -0.247 2.348 -0.543 1.00 0.00 H +HETATM 34 H152 CHL A 1 -0.588 3.140 -2.032 1.00 0.00 H +HETATM 35 C16 CHL A 1 -2.015 1.581 -1.470 1.00 0.00 C +HETATM 36 H161 CHL A 1 -2.152 1.421 -0.423 1.00 0.00 H +HETATM 37 H162 CHL A 1 -2.852 2.142 -1.838 1.00 0.00 H +HETATM 38 C17 CHL A 1 -2.010 0.250 -2.226 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.388 0.497 -3.170 1.00 0.00 H +HETATM 40 C18 CHL A 1 -0.203 -0.832 -0.806 1.00 0.00 C +HETATM 41 H181 CHL A 1 -0.527 -0.233 0.053 1.00 0.00 H +HETATM 42 H182 CHL A 1 0.816 -1.134 -0.752 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.845 -1.727 -0.769 1.00 0.00 H +HETATM 44 C19 CHL A 1 4.286 -0.863 -2.283 1.00 0.00 C +HETATM 45 H191 CHL A 1 5.285 -0.620 -2.006 1.00 0.00 H +HETATM 46 H192 CHL A 1 4.154 -1.848 -2.596 1.00 0.00 H +HETATM 47 H193 CHL A 1 3.745 -0.725 -1.385 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.059 -0.801 -1.665 1.00 0.00 C +HETATM 49 H201 CHL A 1 -2.825 -0.859 -0.514 1.00 0.00 H +HETATM 50 C21 CHL A 1 -2.975 -2.218 -2.119 1.00 0.00 C +HETATM 51 H211 CHL A 1 -3.852 -2.751 -1.574 1.00 0.00 H +HETATM 52 H212 CHL A 1 -2.175 -2.856 -1.730 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.116 -2.362 -3.165 1.00 0.00 H +HETATM 54 C22 CHL A 1 -4.455 -0.213 -1.716 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.078 -0.885 -1.130 1.00 0.00 H +HETATM 56 H222 CHL A 1 -4.451 0.772 -1.256 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.083 -0.234 -3.056 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.480 0.180 -3.914 1.00 0.00 H +HETATM 59 H232 CHL A 1 -5.363 -1.238 -3.221 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.238 0.761 -3.025 1.00 0.00 C +HETATM 61 H241 CHL A 1 -5.805 1.760 -2.845 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.643 1.016 -3.968 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.274 0.578 -1.930 1.00 0.00 C +HETATM 64 H251 CHL A 1 -6.848 0.505 -0.932 1.00 0.00 H +HETATM 65 C26 CHL A 1 -8.043 -0.754 -2.071 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.986 -0.785 -1.523 1.00 0.00 H +HETATM 67 H262 CHL A 1 -7.462 -1.681 -1.904 1.00 0.00 H +HETATM 68 H263 CHL A 1 -8.384 -0.861 -3.154 1.00 0.00 H +HETATM 69 C27 CHL A 1 -8.260 1.753 -1.867 1.00 0.00 C +HETATM 70 H271 CHL A 1 -7.716 2.595 -1.473 1.00 0.00 H +HETATM 71 H272 CHL A 1 -9.136 1.590 -1.275 1.00 0.00 H +HETATM 72 H273 CHL A 1 -8.644 2.146 -2.792 1.00 0.00 H +HETATM 73 O1 CHL A 1 7.688 1.183 -4.997 1.00 0.00 O +HETATM 74 HO1 CHL A 1 8.066 0.562 -4.338 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 C1 CHL B 1 3.899 -2.739 1.262 1.00 0.00 C +HETATM 77 H11 CHL B 1 3.503 -2.574 0.221 1.00 0.00 H +HETATM 78 H12 CHL B 1 3.295 -3.570 1.769 1.00 0.00 H +HETATM 79 C2 CHL B 1 5.340 -3.306 0.906 1.00 0.00 C +HETATM 80 H21 CHL B 1 5.897 -3.589 1.755 1.00 0.00 H +HETATM 81 H22 CHL B 1 5.290 -4.235 0.362 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.199 -2.306 0.026 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.862 -2.341 -0.995 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.231 -0.950 0.780 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.817 -0.996 1.668 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.872 -0.364 0.141 1.00 0.00 H +HETATM 87 C5 CHL B 1 4.916 -0.380 1.280 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.667 0.913 0.987 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.289 1.591 0.413 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.403 1.658 1.395 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.566 2.682 1.820 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.893 1.797 0.426 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.511 0.792 2.315 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.840 0.912 3.250 1.00 0.00 H +HETATM 95 C9 CHL B 1 2.532 -0.710 1.969 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.270 -0.719 0.944 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.005 -1.326 1.962 1.00 0.00 C +HETATM 98 C11 CHL B 1 1.543 -1.469 2.893 1.00 0.00 C +HETATM 99 H111 CHL B 1 1.402 -2.538 2.537 1.00 0.00 H +HETATM 100 H112 CHL B 1 1.961 -1.607 3.931 1.00 0.00 H +HETATM 101 C12 CHL B 1 0.093 -0.938 3.016 1.00 0.00 C +HETATM 102 H121 CHL B 1 -0.427 -1.116 2.004 1.00 0.00 H +HETATM 103 H122 CHL B 1 -0.285 -1.511 3.852 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.169 0.655 3.370 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.041 1.388 2.333 1.00 0.00 C +HETATM 106 H141 CHL B 1 0.630 1.121 1.376 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.714 2.851 2.507 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.404 3.134 3.308 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.929 3.405 1.593 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.750 2.822 2.876 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.033 3.405 3.793 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.266 3.236 2.004 1.00 0.00 H +HETATM 113 C17 CHL B 1 -1.135 1.349 3.070 1.00 0.00 C +HETATM 114 H171 CHL B 1 -1.506 0.946 2.151 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.589 0.949 4.857 1.00 0.00 C +HETATM 116 H181 CHL B 1 0.697 2.094 5.109 1.00 0.00 H +HETATM 117 H182 CHL B 1 1.616 0.600 4.984 1.00 0.00 H +HETATM 118 H183 CHL B 1 -0.126 0.596 5.605 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.513 -1.539 3.453 1.00 0.00 C +HETATM 120 H191 CHL B 1 5.544 -1.899 3.580 1.00 0.00 H +HETATM 121 H192 CHL B 1 3.838 -2.186 4.054 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.443 -0.519 3.836 1.00 0.00 H +HETATM 123 C20 CHL B 1 -2.330 1.154 4.131 1.00 0.00 C +HETATM 124 H201 CHL B 1 -1.934 1.554 5.073 1.00 0.00 H +HETATM 125 C21 CHL B 1 -2.752 -0.279 4.469 1.00 0.00 C +HETATM 126 H211 CHL B 1 -3.598 -0.348 5.148 1.00 0.00 H +HETATM 127 H212 CHL B 1 -1.891 -0.718 5.061 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.936 -0.879 3.561 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.572 2.055 3.795 1.00 0.00 C +HETATM 130 H221 CHL B 1 -4.316 2.104 4.568 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.297 3.097 3.874 1.00 0.00 H +HETATM 132 C23 CHL B 1 -4.193 1.867 2.389 1.00 0.00 C +HETATM 133 H231 CHL B 1 -4.189 2.824 1.913 1.00 0.00 H +HETATM 134 H232 CHL B 1 -3.675 1.215 1.696 1.00 0.00 H +HETATM 135 C24 CHL B 1 -5.707 1.384 2.430 1.00 0.00 C +HETATM 136 H241 CHL B 1 -6.274 2.123 3.127 1.00 0.00 H +HETATM 137 H242 CHL B 1 -6.011 1.500 1.327 1.00 0.00 H +HETATM 138 C25 CHL B 1 -6.020 -0.077 2.930 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.798 -0.163 3.919 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.240 -1.091 2.056 1.00 0.00 C +HETATM 141 H261 CHL B 1 -5.509 -2.076 2.478 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.207 -0.897 2.184 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.422 -1.098 1.014 1.00 0.00 H +HETATM 144 C27 CHL B 1 -7.546 -0.393 2.952 1.00 0.00 C +HETATM 145 H271 CHL B 1 -8.027 0.067 3.908 1.00 0.00 H +HETATM 146 H272 CHL B 1 -7.698 -1.420 3.158 1.00 0.00 H +HETATM 147 H273 CHL B 1 -8.058 -0.149 2.089 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.445 -2.876 -0.069 1.00 0.00 O +HETATM 149 HO1 CHL B 1 7.756 -2.904 0.844 1.00 0.00 H +TER 150 CHL B 1 +ENDMDL +MODEL 4 +HETATM 1 C1 CHL A 1 4.159 -0.757 -5.388 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.527 -0.219 -6.047 1.00 0.00 H +HETATM 3 H12 CHL A 1 3.795 -1.786 -5.489 1.00 0.00 H +HETATM 4 C2 CHL A 1 5.680 -0.614 -5.779 1.00 0.00 C +HETATM 5 H21 CHL A 1 6.286 -1.318 -5.244 1.00 0.00 H +HETATM 6 H22 CHL A 1 5.873 -0.931 -6.795 1.00 0.00 H +HETATM 7 C3 CHL A 1 6.127 0.826 -5.585 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.571 1.539 -6.177 1.00 0.00 H +HETATM 9 C4 CHL A 1 5.900 1.237 -4.146 1.00 0.00 C +HETATM 10 H41 CHL A 1 6.456 0.524 -3.552 1.00 0.00 H +HETATM 11 H42 CHL A 1 6.352 2.159 -3.918 1.00 0.00 H +HETATM 12 C5 CHL A 1 4.434 1.090 -3.727 1.00 0.00 C +HETATM 13 C6 CHL A 1 3.785 2.149 -3.221 1.00 0.00 C +HETATM 14 H61 CHL A 1 4.324 3.038 -3.078 1.00 0.00 H +HETATM 15 C7 CHL A 1 2.360 2.190 -2.963 1.00 0.00 C +HETATM 16 H71 CHL A 1 2.025 2.852 -2.178 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.962 2.594 -3.898 1.00 0.00 H +HETATM 18 C8 CHL A 1 1.737 0.801 -2.764 1.00 0.00 C +HETATM 19 H81 CHL A 1 2.104 0.502 -1.812 1.00 0.00 H +HETATM 20 C9 CHL A 1 2.231 -0.220 -3.839 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.955 0.360 -4.698 1.00 0.00 H +HETATM 22 C10 CHL A 1 3.817 -0.278 -3.971 1.00 0.00 C +HETATM 23 C11 CHL A 1 1.400 -1.552 -3.810 1.00 0.00 C +HETATM 24 H111 CHL A 1 1.569 -2.208 -4.664 1.00 0.00 H +HETATM 25 H112 CHL A 1 1.819 -2.133 -2.983 1.00 0.00 H +HETATM 26 C12 CHL A 1 -0.139 -1.280 -3.672 1.00 0.00 C +HETATM 27 H121 CHL A 1 -0.500 -0.847 -4.578 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.629 -2.207 -3.667 1.00 0.00 H +HETATM 29 C13 CHL A 1 -0.543 -0.357 -2.491 1.00 0.00 C +HETATM 30 C14 CHL A 1 0.232 0.944 -2.732 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.130 1.396 -3.627 1.00 0.00 H +HETATM 32 C15 CHL A 1 -0.409 1.990 -1.722 1.00 0.00 C +HETATM 33 H151 CHL A 1 0.142 2.031 -0.777 1.00 0.00 H +HETATM 34 H152 CHL A 1 -0.444 2.931 -2.219 1.00 0.00 H +HETATM 35 C16 CHL A 1 -1.846 1.484 -1.558 1.00 0.00 C +HETATM 36 H161 CHL A 1 -2.125 1.314 -0.505 1.00 0.00 H +HETATM 37 H162 CHL A 1 -2.376 2.296 -1.919 1.00 0.00 H +HETATM 38 C17 CHL A 1 -2.048 0.173 -2.389 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.416 0.491 -3.376 1.00 0.00 H +HETATM 40 C18 CHL A 1 -0.091 -1.031 -1.123 1.00 0.00 C +HETATM 41 H181 CHL A 1 -0.247 -0.383 -0.293 1.00 0.00 H +HETATM 42 H182 CHL A 1 1.001 -1.195 -1.129 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.629 -1.931 -0.903 1.00 0.00 H +HETATM 44 C19 CHL A 1 4.508 -1.240 -2.917 1.00 0.00 C +HETATM 45 H191 CHL A 1 5.562 -1.238 -3.001 1.00 0.00 H +HETATM 46 H192 CHL A 1 4.275 -2.265 -3.192 1.00 0.00 H +HETATM 47 H193 CHL A 1 4.182 -0.856 -1.965 1.00 0.00 H +HETATM 48 C20 CHL A 1 -2.983 -0.898 -1.734 1.00 0.00 C +HETATM 49 H201 CHL A 1 -2.648 -1.070 -0.694 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.098 -2.228 -2.495 1.00 0.00 C +HETATM 51 H211 CHL A 1 -4.070 -2.699 -2.150 1.00 0.00 H +HETATM 52 H212 CHL A 1 -2.392 -2.987 -2.086 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.153 -2.254 -3.568 1.00 0.00 H +HETATM 54 C22 CHL A 1 -4.341 -0.342 -1.517 1.00 0.00 C +HETATM 55 H221 CHL A 1 -4.845 -1.113 -0.883 1.00 0.00 H +HETATM 56 H222 CHL A 1 -4.235 0.582 -0.850 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.203 -0.082 -2.742 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.610 -0.001 -3.643 1.00 0.00 H +HETATM 59 H232 CHL A 1 -5.620 -1.081 -2.896 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.231 1.027 -2.541 1.00 0.00 C +HETATM 61 H241 CHL A 1 -5.656 1.982 -2.393 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.860 1.166 -3.467 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.201 0.778 -1.398 1.00 0.00 C +HETATM 64 H251 CHL A 1 -6.642 0.449 -0.470 1.00 0.00 H +HETATM 65 C26 CHL A 1 -8.089 -0.360 -1.648 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.580 -0.481 -0.762 1.00 0.00 H +HETATM 67 H262 CHL A 1 -7.688 -1.362 -1.801 1.00 0.00 H +HETATM 68 H263 CHL A 1 -8.863 -0.212 -2.437 1.00 0.00 H +HETATM 69 C27 CHL A 1 -8.044 2.058 -1.156 1.00 0.00 C +HETATM 70 H271 CHL A 1 -7.536 2.897 -0.606 1.00 0.00 H +HETATM 71 H272 CHL A 1 -8.859 1.833 -0.430 1.00 0.00 H +HETATM 72 H273 CHL A 1 -8.515 2.374 -2.102 1.00 0.00 H +HETATM 73 O1 CHL A 1 7.495 1.001 -5.877 1.00 0.00 O +HETATM 74 HO1 CHL A 1 8.089 0.620 -5.204 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 C1 CHL B 1 4.269 -2.442 1.715 1.00 0.00 C +HETATM 77 H11 CHL B 1 3.606 -2.633 0.823 1.00 0.00 H +HETATM 78 H12 CHL B 1 3.818 -3.036 2.558 1.00 0.00 H +HETATM 79 C2 CHL B 1 5.633 -3.019 1.422 1.00 0.00 C +HETATM 80 H21 CHL B 1 6.244 -2.837 2.249 1.00 0.00 H +HETATM 81 H22 CHL B 1 5.520 -4.137 1.282 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.167 -2.279 0.209 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.599 -2.452 -0.766 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.300 -0.732 0.406 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.098 -0.579 1.090 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.740 -0.243 -0.439 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.054 -0.062 0.943 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.627 1.085 0.459 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.181 1.551 -0.369 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.290 1.732 0.897 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.445 2.810 1.014 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.668 1.751 -0.002 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.576 1.092 2.069 1.00 0.00 C +HETATM 94 H81 CHL B 1 3.032 1.448 3.018 1.00 0.00 H +HETATM 95 C9 CHL B 1 2.705 -0.462 1.946 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.312 -0.749 0.936 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.237 -0.881 1.960 1.00 0.00 C +HETATM 98 C11 CHL B 1 1.843 -1.190 3.003 1.00 0.00 C +HETATM 99 H111 CHL B 1 1.849 -2.221 2.876 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.168 -1.017 4.026 1.00 0.00 H +HETATM 101 C12 CHL B 1 0.400 -0.747 2.933 1.00 0.00 C +HETATM 102 H121 CHL B 1 -0.007 -1.119 1.935 1.00 0.00 H +HETATM 103 H122 CHL B 1 -0.131 -1.354 3.759 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.206 0.815 3.111 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.092 1.490 1.999 1.00 0.00 C +HETATM 106 H141 CHL B 1 0.794 1.097 1.010 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.744 2.973 2.033 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.166 3.544 2.848 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.919 3.508 1.126 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.772 2.964 2.311 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.005 3.741 3.074 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.350 3.294 1.418 1.00 0.00 H +HETATM 113 C17 CHL B 1 -1.156 1.467 2.641 1.00 0.00 C +HETATM 114 H171 CHL B 1 -1.408 0.997 1.740 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.611 1.118 4.541 1.00 0.00 C +HETATM 116 H181 CHL B 1 0.551 2.254 4.727 1.00 0.00 H +HETATM 117 H182 CHL B 1 1.592 0.776 4.631 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.008 0.581 5.287 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.909 -0.584 3.273 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.007 -0.710 3.270 1.00 0.00 H +HETATM 121 H192 CHL B 1 4.479 -1.187 4.071 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.791 0.532 3.563 1.00 0.00 H +HETATM 123 C20 CHL B 1 -2.392 1.382 3.611 1.00 0.00 C +HETATM 124 H201 CHL B 1 -2.106 1.893 4.521 1.00 0.00 H +HETATM 125 C21 CHL B 1 -2.688 -0.080 3.890 1.00 0.00 C +HETATM 126 H211 CHL B 1 -3.772 -0.250 4.092 1.00 0.00 H +HETATM 127 H212 CHL B 1 -2.131 -0.344 4.806 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.318 -0.758 3.134 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.642 2.152 3.158 1.00 0.00 C +HETATM 130 H221 CHL B 1 -4.265 1.994 4.014 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.347 3.231 3.090 1.00 0.00 H +HETATM 132 C23 CHL B 1 -4.349 1.705 1.888 1.00 0.00 C +HETATM 133 H231 CHL B 1 -4.050 2.464 1.188 1.00 0.00 H +HETATM 134 H232 CHL B 1 -3.891 0.802 1.500 1.00 0.00 H +HETATM 135 C24 CHL B 1 -5.841 1.515 2.097 1.00 0.00 C +HETATM 136 H241 CHL B 1 -6.203 2.331 2.636 1.00 0.00 H +HETATM 137 H242 CHL B 1 -6.368 1.469 1.168 1.00 0.00 H +HETATM 138 C25 CHL B 1 -6.316 0.196 2.819 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.834 0.068 3.849 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.927 -1.127 2.096 1.00 0.00 C +HETATM 141 H261 CHL B 1 -6.323 -2.036 2.594 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.850 -1.350 1.913 1.00 0.00 H +HETATM 143 H263 CHL B 1 -6.247 -1.158 1.082 1.00 0.00 H +HETATM 144 C27 CHL B 1 -7.837 0.125 2.986 1.00 0.00 C +HETATM 145 H271 CHL B 1 -8.330 1.041 3.427 1.00 0.00 H +HETATM 146 H272 CHL B 1 -8.031 -0.739 3.587 1.00 0.00 H +HETATM 147 H273 CHL B 1 -8.514 -0.113 2.147 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.467 -2.749 0.013 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.059 -2.667 0.848 1.00 0.00 H +TER 150 CHL B 1 +ENDMDL +MODEL 5 +HETATM 1 C1 CHL A 1 3.837 -0.419 -5.775 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.239 0.132 -6.440 1.00 0.00 H +HETATM 3 H12 CHL A 1 3.679 -1.520 -5.910 1.00 0.00 H +HETATM 4 C2 CHL A 1 5.331 -0.185 -6.232 1.00 0.00 C +HETATM 5 H21 CHL A 1 6.023 -0.846 -5.716 1.00 0.00 H +HETATM 6 H22 CHL A 1 5.387 -0.510 -7.265 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.577 1.312 -6.001 1.00 0.00 C +HETATM 8 H31 CHL A 1 4.805 1.806 -6.526 1.00 0.00 H +HETATM 9 C4 CHL A 1 5.508 1.731 -4.595 1.00 0.00 C +HETATM 10 H41 CHL A 1 6.199 1.130 -4.021 1.00 0.00 H +HETATM 11 H42 CHL A 1 5.866 2.755 -4.452 1.00 0.00 H +HETATM 12 C5 CHL A 1 4.102 1.455 -4.020 1.00 0.00 C +HETATM 13 C6 CHL A 1 3.373 2.453 -3.524 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.781 3.378 -3.283 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.973 2.262 -2.926 1.00 0.00 C +HETATM 16 H71 CHL A 1 1.888 2.943 -1.992 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.242 2.646 -3.663 1.00 0.00 H +HETATM 18 C8 CHL A 1 1.690 0.818 -2.639 1.00 0.00 C +HETATM 19 H81 CHL A 1 2.321 0.485 -1.845 1.00 0.00 H +HETATM 20 C9 CHL A 1 2.028 -0.043 -3.887 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.600 0.507 -4.729 1.00 0.00 H +HETATM 22 C10 CHL A 1 3.532 0.050 -4.255 1.00 0.00 C +HETATM 23 C11 CHL A 1 1.412 -1.480 -3.730 1.00 0.00 C +HETATM 24 H111 CHL A 1 1.496 -1.893 -4.757 1.00 0.00 H +HETATM 25 H112 CHL A 1 2.055 -2.157 -3.090 1.00 0.00 H +HETATM 26 C12 CHL A 1 -0.003 -1.639 -3.237 1.00 0.00 C +HETATM 27 H121 CHL A 1 -0.624 -1.560 -4.106 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.041 -2.713 -2.969 1.00 0.00 H +HETATM 29 C13 CHL A 1 -0.315 -0.683 -2.067 1.00 0.00 C +HETATM 30 C14 CHL A 1 0.180 0.697 -2.420 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.287 0.876 -3.452 1.00 0.00 H +HETATM 32 C15 CHL A 1 -0.464 1.689 -1.417 1.00 0.00 C +HETATM 33 H151 CHL A 1 0.014 1.812 -0.415 1.00 0.00 H +HETATM 34 H152 CHL A 1 -0.549 2.689 -1.817 1.00 0.00 H +HETATM 35 C16 CHL A 1 -1.824 1.035 -1.096 1.00 0.00 C +HETATM 36 H161 CHL A 1 -1.902 0.945 -0.003 1.00 0.00 H +HETATM 37 H162 CHL A 1 -2.581 1.754 -1.320 1.00 0.00 H +HETATM 38 C17 CHL A 1 -1.831 -0.350 -1.901 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.337 -0.028 -2.889 1.00 0.00 H +HETATM 40 C18 CHL A 1 0.141 -1.173 -0.669 1.00 0.00 C +HETATM 41 H181 CHL A 1 -0.264 -0.541 0.131 1.00 0.00 H +HETATM 42 H182 CHL A 1 1.202 -1.224 -0.536 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.265 -2.186 -0.442 1.00 0.00 H +HETATM 44 C19 CHL A 1 4.336 -0.967 -3.394 1.00 0.00 C +HETATM 45 H191 CHL A 1 5.352 -0.736 -3.461 1.00 0.00 H +HETATM 46 H192 CHL A 1 4.164 -1.942 -3.730 1.00 0.00 H +HETATM 47 H193 CHL A 1 4.125 -0.944 -2.263 1.00 0.00 H +HETATM 48 C20 CHL A 1 -2.902 -1.389 -1.306 1.00 0.00 C +HETATM 49 H201 CHL A 1 -2.705 -1.449 -0.216 1.00 0.00 H +HETATM 50 C21 CHL A 1 -2.701 -2.803 -1.812 1.00 0.00 C +HETATM 51 H211 CHL A 1 -3.350 -3.565 -1.336 1.00 0.00 H +HETATM 52 H212 CHL A 1 -1.671 -3.124 -1.679 1.00 0.00 H +HETATM 53 H213 CHL A 1 -2.920 -2.817 -2.853 1.00 0.00 H +HETATM 54 C22 CHL A 1 -4.294 -0.808 -1.332 1.00 0.00 C +HETATM 55 H221 CHL A 1 -4.984 -1.429 -0.644 1.00 0.00 H +HETATM 56 H222 CHL A 1 -4.315 0.234 -0.992 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.091 -0.932 -2.603 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.414 -0.601 -3.375 1.00 0.00 H +HETATM 59 H232 CHL A 1 -5.374 -1.990 -2.762 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.295 -0.152 -2.806 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.123 0.949 -2.914 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.710 -0.522 -3.746 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.416 -0.129 -1.738 1.00 0.00 C +HETATM 64 H251 CHL A 1 -6.882 0.055 -0.726 1.00 0.00 H +HETATM 65 C26 CHL A 1 -8.064 -1.533 -1.505 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.643 -1.591 -0.624 1.00 0.00 H +HETATM 67 H262 CHL A 1 -7.210 -2.237 -1.389 1.00 0.00 H +HETATM 68 H263 CHL A 1 -8.728 -1.850 -2.347 1.00 0.00 H +HETATM 69 C27 CHL A 1 -8.488 0.883 -1.909 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.230 1.929 -1.559 1.00 0.00 H +HETATM 71 H272 CHL A 1 -9.388 0.678 -1.290 1.00 0.00 H +HETATM 72 H273 CHL A 1 -8.829 0.917 -2.956 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.835 1.521 -6.509 1.00 0.00 O +HETATM 74 HO1 CHL A 1 7.104 2.443 -6.295 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 C1 CHL B 1 4.259 -2.620 1.463 1.00 0.00 C +HETATM 77 H11 CHL B 1 3.514 -2.760 0.678 1.00 0.00 H +HETATM 78 H12 CHL B 1 4.038 -3.370 2.257 1.00 0.00 H +HETATM 79 C2 CHL B 1 5.530 -3.144 0.839 1.00 0.00 C +HETATM 80 H21 CHL B 1 6.282 -3.149 1.560 1.00 0.00 H +HETATM 81 H22 CHL B 1 5.453 -4.198 0.583 1.00 0.00 H +HETATM 82 C3 CHL B 1 5.861 -2.268 -0.376 1.00 0.00 C +HETATM 83 H31 CHL B 1 4.996 -2.352 -1.058 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.045 -0.844 0.008 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.871 -0.850 0.699 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.278 -0.238 -0.889 1.00 0.00 H +HETATM 87 C5 CHL B 1 4.889 -0.248 0.737 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.469 0.987 0.367 1.00 0.00 C +HETATM 89 H61 CHL B 1 4.912 1.407 -0.548 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.371 1.757 1.094 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.777 2.682 1.459 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.618 2.022 0.303 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.783 0.958 2.266 1.00 0.00 C +HETATM 94 H81 CHL B 1 3.267 1.150 3.222 1.00 0.00 H +HETATM 95 C9 CHL B 1 2.815 -0.563 2.147 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.267 -0.684 1.270 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.271 -1.093 1.835 1.00 0.00 C +HETATM 98 C11 CHL B 1 1.981 -1.408 3.249 1.00 0.00 C +HETATM 99 H111 CHL B 1 1.967 -2.463 3.101 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.460 -1.335 4.185 1.00 0.00 H +HETATM 101 C12 CHL B 1 0.556 -0.869 3.387 1.00 0.00 C +HETATM 102 H121 CHL B 1 0.041 -1.190 2.555 1.00 0.00 H +HETATM 103 H122 CHL B 1 0.072 -1.365 4.209 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.447 0.664 3.504 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.231 1.290 2.261 1.00 0.00 C +HETATM 106 H141 CHL B 1 0.837 0.742 1.346 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.735 2.783 2.221 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.279 3.504 2.823 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.711 3.169 1.131 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.689 2.678 2.812 1.00 0.00 C +HETATM 111 H161 CHL B 1 -0.649 3.360 3.681 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.444 3.110 2.183 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.973 1.219 3.200 1.00 0.00 C +HETATM 114 H171 CHL B 1 -1.360 0.713 2.286 1.00 0.00 H +HETATM 115 C18 CHL B 1 1.033 1.095 4.877 1.00 0.00 C +HETATM 116 H181 CHL B 1 1.182 2.169 4.936 1.00 0.00 H +HETATM 117 H182 CHL B 1 2.034 0.713 5.090 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.487 0.602 5.780 1.00 0.00 H +HETATM 119 C19 CHL B 1 5.158 -0.962 3.114 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.155 -1.367 3.010 1.00 0.00 H +HETATM 121 H192 CHL B 1 4.701 -1.545 3.854 1.00 0.00 H +HETATM 122 H193 CHL B 1 5.208 0.165 3.410 1.00 0.00 H +HETATM 123 C20 CHL B 1 -2.133 1.232 4.168 1.00 0.00 C +HETATM 124 H201 CHL B 1 -1.830 1.748 5.128 1.00 0.00 H +HETATM 125 C21 CHL B 1 -2.501 -0.134 4.697 1.00 0.00 C +HETATM 126 H211 CHL B 1 -3.301 -0.147 5.423 1.00 0.00 H +HETATM 127 H212 CHL B 1 -1.741 -0.511 5.370 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.665 -0.774 3.897 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.429 1.955 3.467 1.00 0.00 C +HETATM 130 H221 CHL B 1 -4.312 1.794 4.092 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.215 3.020 3.363 1.00 0.00 H +HETATM 132 C23 CHL B 1 -3.811 1.405 2.072 1.00 0.00 C +HETATM 133 H231 CHL B 1 -3.303 2.013 1.372 1.00 0.00 H +HETATM 134 H232 CHL B 1 -3.613 0.322 2.082 1.00 0.00 H +HETATM 135 C24 CHL B 1 -5.241 1.496 1.672 1.00 0.00 C +HETATM 136 H241 CHL B 1 -5.421 2.538 1.674 1.00 0.00 H +HETATM 137 H242 CHL B 1 -5.427 1.089 0.628 1.00 0.00 H +HETATM 138 C25 CHL B 1 -6.190 0.619 2.535 1.00 0.00 C +HETATM 139 H251 CHL B 1 -6.238 1.079 3.564 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.798 -0.837 2.470 1.00 0.00 C +HETATM 141 H261 CHL B 1 -6.518 -1.471 2.908 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.769 -1.046 2.853 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.802 -1.083 1.422 1.00 0.00 H +HETATM 144 C27 CHL B 1 -7.598 0.862 2.114 1.00 0.00 C +HETATM 145 H271 CHL B 1 -7.804 1.934 2.005 1.00 0.00 H +HETATM 146 H272 CHL B 1 -8.245 0.466 2.876 1.00 0.00 H +HETATM 147 H273 CHL B 1 -7.850 0.270 1.206 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.075 -2.694 -1.034 1.00 0.00 O +HETATM 149 HO1 CHL B 1 7.900 -2.416 -0.492 1.00 0.00 H +TER 150 CHL B 1 +ENDMDL +CONECT 1 2 3 4 22 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 5 6 7 +CONECT 5 4 +CONECT 6 4 +CONECT 7 4 8 9 73 +CONECT 8 7 +CONECT 9 7 10 11 12 +CONECT 10 9 +CONECT 11 9 +CONECT 12 9 13 22 +CONECT 13 12 14 15 +CONECT 14 13 +CONECT 15 13 16 17 18 +CONECT 16 15 +CONECT 17 15 +CONECT 18 15 19 20 30 +CONECT 19 18 +CONECT 20 18 21 22 23 +CONECT 21 20 +CONECT 22 1 12 20 44 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 38 40 +CONECT 30 18 29 31 32 +CONECT 31 30 +CONECT 32 30 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 29 35 39 48 +CONECT 39 38 +CONECT 40 29 41 42 43 +CONECT 41 40 +CONECT 42 40 +CONECT 43 40 +CONECT 44 22 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 +CONECT 48 38 49 50 54 +CONECT 49 48 +CONECT 50 48 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 +CONECT 54 48 55 56 57 +CONECT 55 54 +CONECT 56 54 +CONECT 57 54 58 59 60 +CONECT 58 57 +CONECT 59 57 +CONECT 60 57 61 62 63 +CONECT 61 60 +CONECT 62 60 +CONECT 63 60 64 65 69 +CONECT 64 63 +CONECT 65 63 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 +CONECT 69 63 70 71 72 +CONECT 70 69 +CONECT 71 69 +CONECT 72 69 +CONECT 73 7 74 +CONECT 74 73 +CONECT 76 77 78 79 97 +CONECT 77 76 +CONECT 78 76 +CONECT 79 76 80 81 82 +CONECT 80 79 +CONECT 81 79 +CONECT 82 79 83 84 148 +CONECT 83 82 +CONECT 84 82 85 86 87 +CONECT 85 84 +CONECT 86 84 +CONECT 87 84 88 97 +CONECT 88 87 89 90 +CONECT 89 88 +CONECT 90 88 91 92 93 +CONECT 91 90 +CONECT 92 90 +CONECT 93 90 94 95 105 +CONECT 94 93 +CONECT 95 93 96 97 98 +CONECT 96 95 +CONECT 97 76 87 95 119 +CONECT 98 95 99 100 101 +CONECT 99 98 +CONECT 100 98 +CONECT 101 98 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 113 115 +CONECT 105 93 104 106 107 +CONECT 106 105 +CONECT 107 105 108 109 110 +CONECT 108 107 +CONECT 109 107 +CONECT 110 107 111 112 113 +CONECT 111 110 +CONECT 112 110 +CONECT 113 104 110 114 123 +CONECT 114 113 +CONECT 115 104 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 +CONECT 119 97 120 121 122 +CONECT 120 119 +CONECT 121 119 +CONECT 122 119 +CONECT 123 113 124 125 129 +CONECT 124 123 +CONECT 125 123 126 127 128 +CONECT 126 125 +CONECT 127 125 +CONECT 128 125 +CONECT 129 123 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 134 135 +CONECT 133 132 +CONECT 134 132 +CONECT 135 132 136 137 138 +CONECT 136 135 +CONECT 137 135 +CONECT 138 135 139 140 144 +CONECT 139 138 +CONECT 140 138 141 142 143 +CONECT 141 140 +CONECT 142 140 +CONECT 143 140 +CONECT 144 138 145 146 147 +CONECT 145 144 +CONECT 146 144 +CONECT 147 144 +CONECT 148 82 149 +CONECT 149 148 +END diff --git a/amber/test/cases/lipid.02/test.0.leap b/amber/test/cases/lipid.02/test.0.leap new file mode 100644 index 00000000..e8434cd6 --- /dev/null +++ b/amber/test/cases/lipid.02/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { LAL PC MY } +chain_2 = sequence { PA PE ST } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.02/test.1.leap b/amber/test/cases/lipid.02/test.1.leap new file mode 100644 index 00000000..312a1063 --- /dev/null +++ b/amber/test/cases/lipid.02/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.lipid21 +chain_1 = sequence { LAL PC MY } +chain_2 = sequence { PA PE ST } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.02/test.json b/amber/test/cases/lipid.02/test.json new file mode 100644 index 00000000..97a49399 --- /dev/null +++ b/amber/test/cases/lipid.02/test.json @@ -0,0 +1,18 @@ +[ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.02/test.pdb b/amber/test/cases/lipid.02/test.pdb new file mode 100644 index 00000000..4838451c --- /dev/null +++ b/amber/test/cases/lipid.02/test.pdb @@ -0,0 +1,1476 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 H12T LAL A 1 -3.536 5.031 -4.204 1.00 0.00 H +HETATM 2 C112 LAL A 1 -4.091 5.021 -3.053 1.00 0.00 C +HETATM 3 H12R LAL A 1 -4.213 5.834 -2.436 1.00 0.00 H +HETATM 4 H12S LAL A 1 -3.058 4.555 -3.032 1.00 0.00 H +HETATM 5 C111 LAL A 1 -4.978 3.782 -2.556 1.00 0.00 C +HETATM 6 H11R LAL A 1 -6.017 4.029 -2.444 1.00 0.00 H +HETATM 7 H11S LAL A 1 -4.598 3.626 -1.603 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.991 2.458 -3.428 1.00 0.00 C +HETATM 9 H10R LAL A 1 -5.031 2.877 -4.679 1.00 0.00 H +HETATM 10 H10S LAL A 1 -5.823 1.927 -3.009 1.00 0.00 H +HETATM 11 C19 LAL A 1 -3.797 1.527 -3.275 1.00 0.00 C +HETATM 12 H9R LAL A 1 -3.979 1.572 -2.178 1.00 0.00 H +HETATM 13 H9S LAL A 1 -3.110 1.985 -3.771 1.00 0.00 H +HETATM 14 C18 LAL A 1 -3.568 0.023 -3.576 1.00 0.00 C +HETATM 15 H8R LAL A 1 -4.704 -0.176 -3.198 1.00 0.00 H +HETATM 16 H8S LAL A 1 -3.654 0.114 -4.667 1.00 0.00 H +HETATM 17 C17 LAL A 1 -2.655 -0.736 -2.878 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.580 -0.495 -1.706 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.584 -0.567 -2.849 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.666 -2.217 -3.508 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.325 -2.547 -4.514 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.773 -2.371 -2.889 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.557 -3.148 -3.127 1.00 0.00 C +HETATM 24 H5R LAL A 1 -4.093 -3.228 -4.118 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.310 -2.713 -2.295 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.960 -4.616 -3.106 1.00 0.00 C +HETATM 27 H4R LAL A 1 -3.725 -5.317 -3.478 1.00 0.00 H +HETATM 28 H4S LAL A 1 -2.208 -4.620 -3.629 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.853 -5.239 -1.726 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.799 -5.504 -1.468 1.00 0.00 H +HETATM 31 H3S LAL A 1 -2.247 -6.172 -1.868 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.975 -4.584 -0.708 1.00 0.00 C +HETATM 33 H2R LAL A 1 -0.974 -5.260 -0.884 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.911 -3.486 -0.918 1.00 0.00 H +TER 35 LAL A 1 +HETATM 36 C11 PC B 1 -2.859 -4.549 0.630 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.815 -5.590 1.289 1.00 0.00 O +HETATM 38 O11 PC B 1 -4.004 -3.958 0.307 1.00 0.00 O +HETATM 39 C1 PC B 1 -5.085 -3.727 1.376 1.00 0.00 C +HETATM 40 HR PC B 1 -5.927 -3.038 0.997 1.00 0.00 H +HETATM 41 HS PC B 1 -5.881 -4.718 1.467 1.00 0.00 H +HETATM 42 C2 PC B 1 -4.548 -3.311 2.737 1.00 0.00 C +HETATM 43 HX PC B 1 -4.186 -4.253 3.242 1.00 0.00 H +HETATM 44 C3 PC B 1 -5.575 -2.618 3.772 1.00 0.00 C +HETATM 45 HA PC B 1 -6.331 -3.377 3.624 1.00 0.00 H +HETATM 46 HB PC B 1 -6.269 -1.846 3.756 1.00 0.00 H +HETATM 47 O31 PC B 1 -4.865 -2.700 5.059 1.00 0.00 O +HETATM 48 P31 PC B 1 -5.172 -1.445 6.037 1.00 0.00 P +HETATM 49 O32 PC B 1 -4.323 -0.326 5.196 1.00 0.00 O +HETATM 50 C31 PC B 1 -3.540 0.621 5.953 1.00 0.00 C +HETATM 51 H1A PC B 1 -3.446 1.638 5.626 1.00 0.00 H +HETATM 52 H1B PC B 1 -4.342 0.522 6.825 1.00 0.00 H +HETATM 53 C32 PC B 1 -2.379 -0.097 6.406 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.602 -1.092 5.904 1.00 0.00 H +HETATM 55 H2B PC B 1 -2.308 -0.047 7.347 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.987 0.017 5.695 1.00 0.00 N +HETATM 57 C33 PC B 1 0.079 -0.721 6.371 1.00 0.00 C +HETATM 58 H3A PC B 1 0.888 0.056 6.321 1.00 0.00 H +HETATM 59 H3B PC B 1 -0.040 -0.485 7.489 1.00 0.00 H +HETATM 60 H3C PC B 1 0.177 -1.831 6.293 1.00 0.00 H +HETATM 61 C34 PC B 1 -1.472 -0.533 4.277 1.00 0.00 C +HETATM 62 H4A PC B 1 -0.596 -0.803 3.780 1.00 0.00 H +HETATM 63 H4B PC B 1 -2.410 -0.012 3.878 1.00 0.00 H +HETATM 64 H4C PC B 1 -1.403 -1.623 4.474 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.622 1.428 5.358 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.214 2.068 6.060 1.00 0.00 H +HETATM 67 H5B PC B 1 -1.488 1.751 4.837 1.00 0.00 H +HETATM 68 H5C PC B 1 0.361 1.541 4.946 1.00 0.00 H +HETATM 69 O33 PC B 1 -6.600 -0.916 5.957 1.00 0.00 O +HETATM 70 O34 PC B 1 -4.467 -1.912 7.241 1.00 0.00 O +HETATM 71 O21 PC B 1 -3.319 -2.564 2.503 1.00 0.00 O +HETATM 72 C21 PC B 1 -2.937 -1.496 1.719 1.00 0.00 C +HETATM 73 O22 PC B 1 -2.164 -1.715 0.735 1.00 0.00 O +TER 74 PC B 1 +HETATM 75 H14T MY C 1 2.685 3.918 5.773 1.00 0.00 H +HETATM 76 C114 MY C 1 3.296 3.239 5.698 1.00 0.00 C +HETATM 77 H14R MY C 1 2.465 2.698 5.698 1.00 0.00 H +HETATM 78 H14S MY C 1 3.810 3.686 6.584 1.00 0.00 H +HETATM 79 C113 MY C 1 4.061 3.206 4.447 1.00 0.00 C +HETATM 80 H13R MY C 1 4.660 2.379 4.291 1.00 0.00 H +HETATM 81 H13S MY C 1 4.545 4.379 4.475 1.00 0.00 H +HETATM 82 C112 MY C 1 3.146 3.363 3.370 1.00 0.00 C +HETATM 83 H12R MY C 1 2.856 2.549 2.718 1.00 0.00 H +HETATM 84 H12S MY C 1 3.750 3.640 2.518 1.00 0.00 H +HETATM 85 C111 MY C 1 2.515 4.802 3.244 1.00 0.00 C +HETATM 86 H11R MY C 1 3.249 5.578 3.204 1.00 0.00 H +HETATM 87 H11S MY C 1 1.746 4.730 3.844 1.00 0.00 H +HETATM 88 C110 MY C 1 1.880 5.035 2.022 1.00 0.00 C +HETATM 89 H10R MY C 1 1.631 4.015 1.418 1.00 0.00 H +HETATM 90 H10S MY C 1 2.062 5.497 1.109 1.00 0.00 H +HETATM 91 C19 MY C 1 0.209 5.225 1.855 1.00 0.00 C +HETATM 92 H9R MY C 1 -0.177 4.902 0.779 1.00 0.00 H +HETATM 93 H9S MY C 1 -0.112 6.250 1.575 1.00 0.00 H +HETATM 94 C18 MY C 1 -1.019 5.223 2.941 1.00 0.00 C +HETATM 95 H8R MY C 1 -0.668 5.982 3.743 1.00 0.00 H +HETATM 96 H8S MY C 1 -0.710 4.089 3.005 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.289 5.079 2.030 1.00 0.00 C +HETATM 98 H7R MY C 1 -2.254 6.207 2.196 1.00 0.00 H +HETATM 99 H7S MY C 1 -2.604 4.930 0.920 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.684 4.594 2.700 1.00 0.00 C +HETATM 101 H6R MY C 1 -4.557 5.179 2.707 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.519 4.370 3.714 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.078 3.013 2.568 1.00 0.00 C +HETATM 104 H5R MY C 1 -4.766 2.759 1.721 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.565 2.214 3.239 1.00 0.00 H +HETATM 106 C14 MY C 1 -2.952 2.214 1.656 1.00 0.00 C +HETATM 107 H4R MY C 1 -2.366 3.049 0.899 1.00 0.00 H +HETATM 108 H4S MY C 1 -2.122 1.871 2.376 1.00 0.00 H +HETATM 109 C13 MY C 1 -3.323 0.796 0.955 1.00 0.00 C +HETATM 110 H3R MY C 1 -2.342 0.373 0.243 1.00 0.00 H +HETATM 111 H3S MY C 1 -4.304 1.126 0.477 1.00 0.00 H +HETATM 112 C12 MY C 1 -4.013 -0.393 1.627 1.00 0.00 C +HETATM 113 H2R MY C 1 -4.307 -0.464 2.741 1.00 0.00 H +HETATM 114 H2S MY C 1 -4.608 -0.870 0.932 1.00 0.00 H +TER 115 MY C 1 +HETATM 116 C116 PA D 1 -2.105 0.115 -7.703 1.00 0.00 C +HETATM 117 H16R PA D 1 -2.036 -0.470 -7.238 1.00 0.00 H +HETATM 118 H16S PA D 1 -1.166 -0.048 -8.483 1.00 0.00 H +HETATM 119 H16T PA D 1 -3.088 0.179 -8.101 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.420 1.276 -6.749 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.698 0.941 -5.696 1.00 0.00 H +HETATM 122 H15S PA D 1 -2.016 2.224 -6.740 1.00 0.00 H +HETATM 123 C114 PA D 1 -0.127 1.573 -7.452 1.00 0.00 C +HETATM 124 H14R PA D 1 0.461 1.726 -6.253 1.00 0.00 H +HETATM 125 H14S PA D 1 -0.058 2.702 -7.619 1.00 0.00 H +HETATM 126 C113 PA D 1 1.135 0.550 -7.429 1.00 0.00 C +HETATM 127 H13R PA D 1 1.281 0.506 -8.403 1.00 0.00 H +HETATM 128 H13S PA D 1 0.606 -0.357 -6.975 1.00 0.00 H +HETATM 129 C112 PA D 1 2.593 1.174 -7.275 1.00 0.00 C +HETATM 130 H12R PA D 1 2.655 2.008 -6.488 1.00 0.00 H +HETATM 131 H12S PA D 1 2.703 1.971 -8.294 1.00 0.00 H +HETATM 132 C111 PA D 1 3.756 0.364 -7.299 1.00 0.00 C +HETATM 133 H11R PA D 1 4.544 0.596 -7.827 1.00 0.00 H +HETATM 134 H11S PA D 1 3.516 -0.056 -8.284 1.00 0.00 H +HETATM 135 C110 PA D 1 3.885 -0.902 -6.061 1.00 0.00 C +HETATM 136 H10R PA D 1 3.354 -0.874 -5.120 1.00 0.00 H +HETATM 137 H10S PA D 1 4.944 -0.582 -5.541 1.00 0.00 H +HETATM 138 C19 PA D 1 3.856 -2.249 -6.652 1.00 0.00 C +HETATM 139 H9R PA D 1 4.626 -2.627 -7.342 1.00 0.00 H +HETATM 140 H9S PA D 1 2.988 -1.940 -7.128 1.00 0.00 H +HETATM 141 C18 PA D 1 3.447 -3.213 -5.552 1.00 0.00 C +HETATM 142 H8R PA D 1 3.809 -3.270 -4.511 1.00 0.00 H +HETATM 143 H8S PA D 1 3.155 -4.094 -6.149 1.00 0.00 H +HETATM 144 C17 PA D 1 1.763 -2.983 -5.115 1.00 0.00 C +HETATM 145 H7R PA D 1 1.268 -3.706 -5.778 1.00 0.00 H +HETATM 146 H7S PA D 1 1.602 -1.795 -5.557 1.00 0.00 H +HETATM 147 C16 PA D 1 1.194 -3.816 -3.843 1.00 0.00 C +HETATM 148 H6R PA D 1 1.109 -4.816 -4.180 1.00 0.00 H +HETATM 149 H6S PA D 1 0.133 -3.207 -3.848 1.00 0.00 H +HETATM 150 C15 PA D 1 1.647 -3.710 -2.543 1.00 0.00 C +HETATM 151 H5R PA D 1 0.803 -3.430 -1.960 1.00 0.00 H +HETATM 152 H5S PA D 1 2.302 -2.801 -2.608 1.00 0.00 H +HETATM 153 C14 PA D 1 2.198 -5.014 -1.996 1.00 0.00 C +HETATM 154 H4R PA D 1 3.087 -5.346 -2.626 1.00 0.00 H +HETATM 155 H4S PA D 1 1.368 -5.752 -2.096 1.00 0.00 H +HETATM 156 C13 PA D 1 2.599 -4.960 -0.651 1.00 0.00 C +HETATM 157 H3R PA D 1 3.090 -5.673 -0.091 1.00 0.00 H +HETATM 158 H3S PA D 1 1.979 -5.732 -0.128 1.00 0.00 H +HETATM 159 C12 PA D 1 3.783 -4.134 -0.225 1.00 0.00 C +HETATM 160 H2R PA D 1 4.707 -4.007 -0.674 1.00 0.00 H +HETATM 161 H2S PA D 1 3.265 -3.309 -0.777 1.00 0.00 H +TER 162 PA D 1 +HETATM 163 C11 PE E 1 3.712 -3.419 1.303 1.00 0.00 C +HETATM 164 O12 PE E 1 4.682 -2.798 1.746 1.00 0.00 O +HETATM 165 O11 PE E 1 2.647 -3.713 2.205 1.00 0.00 O +HETATM 166 C1 PE E 1 2.431 -3.162 3.576 1.00 0.00 C +HETATM 167 HR PE E 1 2.696 -4.137 4.156 1.00 0.00 H +HETATM 168 HS PE E 1 2.804 -2.152 3.836 1.00 0.00 H +HETATM 169 C2 PE E 1 1.096 -2.834 3.420 1.00 0.00 C +HETATM 170 HX PE E 1 0.544 -2.533 4.164 1.00 0.00 H +HETATM 171 C3 PE E 1 0.080 -3.877 3.115 1.00 0.00 C +HETATM 172 HA PE E 1 0.394 -4.682 2.349 1.00 0.00 H +HETATM 173 HB PE E 1 -0.909 -3.595 3.136 1.00 0.00 H +HETATM 174 O31 PE E 1 0.073 -4.722 4.295 1.00 0.00 O +HETATM 175 P31 PE E 1 -0.529 -4.252 5.625 1.00 0.00 P +HETATM 176 O32 PE E 1 -1.235 -5.740 6.240 1.00 0.00 O +HETATM 177 C31 PE E 1 -2.435 -6.062 5.675 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.581 -7.180 5.834 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.178 -5.894 4.552 1.00 0.00 H +HETATM 180 C32 PE E 1 -3.773 -5.485 6.449 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.521 -5.310 5.882 1.00 0.00 H +HETATM 182 H2B PE E 1 -3.781 -6.034 7.346 1.00 0.00 H +HETATM 183 N31 PE E 1 -3.510 -4.235 7.207 1.00 0.00 N +HETATM 184 HN1A PE E 1 -2.798 -4.400 7.788 1.00 0.00 H +HETATM 185 HN1B PE E 1 -2.770 -3.531 6.673 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.148 -3.458 7.427 1.00 0.00 H +HETATM 187 O33 PE E 1 -1.756 -3.359 5.387 1.00 0.00 O +HETATM 188 O34 PE E 1 0.521 -3.933 6.695 1.00 0.00 O +HETATM 189 O21 PE E 1 0.959 -1.819 2.275 1.00 0.00 O +HETATM 190 C21 PE E 1 1.449 -0.568 2.388 1.00 0.00 C +HETATM 191 O22 PE E 1 1.831 0.051 3.407 1.00 0.00 O +TER 192 PE E 1 +HETATM 193 C118 ST F 1 5.813 0.727 -2.526 1.00 0.00 C +HETATM 194 H18R ST F 1 5.816 -0.435 -3.216 1.00 0.00 H +HETATM 195 H18S ST F 1 6.681 1.397 -2.663 1.00 0.00 H +HETATM 196 H18T ST F 1 5.054 1.570 -2.796 1.00 0.00 H +HETATM 197 C117 ST F 1 5.488 0.108 -1.014 1.00 0.00 C +HETATM 198 H17R ST F 1 6.501 -0.402 -0.624 1.00 0.00 H +HETATM 199 H17S ST F 1 4.808 -0.659 -1.149 1.00 0.00 H +HETATM 200 C116 ST F 1 5.122 1.038 0.104 1.00 0.00 C +HETATM 201 H16R ST F 1 4.482 0.253 0.654 1.00 0.00 H +HETATM 202 H16S ST F 1 4.519 1.782 -0.266 1.00 0.00 H +HETATM 203 C115 ST F 1 6.074 1.958 0.782 1.00 0.00 C +HETATM 204 H15R ST F 1 6.571 1.005 1.051 1.00 0.00 H +HETATM 205 H15S ST F 1 5.564 2.470 1.531 1.00 0.00 H +HETATM 206 C114 ST F 1 7.102 2.842 0.092 1.00 0.00 C +HETATM 207 H14R ST F 1 7.311 2.394 -0.815 1.00 0.00 H +HETATM 208 H14S ST F 1 7.973 3.047 0.851 1.00 0.00 H +HETATM 209 C113 ST F 1 6.796 4.428 -0.492 1.00 0.00 C +HETATM 210 H13R ST F 1 7.367 5.068 -0.006 1.00 0.00 H +HETATM 211 H13S ST F 1 7.451 4.562 -1.425 1.00 0.00 H +HETATM 212 C112 ST F 1 5.412 5.025 -0.861 1.00 0.00 C +HETATM 213 H12R ST F 1 4.993 5.879 -0.125 1.00 0.00 H +HETATM 214 H12S ST F 1 4.836 4.113 -0.628 1.00 0.00 H +HETATM 215 C111 ST F 1 4.832 5.698 -2.207 1.00 0.00 C +HETATM 216 H11R ST F 1 4.755 5.228 -3.309 1.00 0.00 H +HETATM 217 H11S ST F 1 5.294 6.339 -2.409 1.00 0.00 H +HETATM 218 C110 ST F 1 3.306 5.711 -1.813 1.00 0.00 C +HETATM 219 H10R ST F 1 2.641 6.578 -2.397 1.00 0.00 H +HETATM 220 H10S ST F 1 3.344 5.997 -0.764 1.00 0.00 H +HETATM 221 C19 ST F 1 2.562 4.511 -2.353 1.00 0.00 C +HETATM 222 H9R ST F 1 2.690 3.705 -1.655 1.00 0.00 H +HETATM 223 H9S ST F 1 3.158 4.082 -2.951 1.00 0.00 H +HETATM 224 C18 ST F 1 0.996 4.774 -2.758 1.00 0.00 C +HETATM 225 H8R ST F 1 0.849 5.728 -3.312 1.00 0.00 H +HETATM 226 H8S ST F 1 0.418 4.654 -1.949 1.00 0.00 H +HETATM 227 C17 ST F 1 0.737 3.518 -3.681 1.00 0.00 C +HETATM 228 H7R ST F 1 1.283 3.387 -4.804 1.00 0.00 H +HETATM 229 H7S ST F 1 -0.078 4.235 -3.824 1.00 0.00 H +HETATM 230 C16 ST F 1 0.605 2.106 -2.871 1.00 0.00 C +HETATM 231 H6R ST F 1 1.288 1.672 -3.570 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.118 1.344 -3.399 1.00 0.00 H +HETATM 233 C15 ST F 1 0.585 1.832 -1.478 1.00 0.00 C +HETATM 234 H5R ST F 1 -0.287 2.081 -1.013 1.00 0.00 H +HETATM 235 H5S ST F 1 1.119 2.236 -0.666 1.00 0.00 H +HETATM 236 C14 ST F 1 0.814 0.275 -1.429 1.00 0.00 C +HETATM 237 H4R ST F 1 1.642 0.114 -1.813 1.00 0.00 H +HETATM 238 H4S ST F 1 -0.107 -0.172 -2.082 1.00 0.00 H +HETATM 239 C13 ST F 1 0.598 -0.441 -0.064 1.00 0.00 C +HETATM 240 H3R ST F 1 0.228 -1.529 -0.051 1.00 0.00 H +HETATM 241 H3S ST F 1 -0.168 0.159 0.455 1.00 0.00 H +HETATM 242 C12 ST F 1 1.779 -0.013 0.973 1.00 0.00 C +HETATM 243 H2R ST F 1 1.987 0.939 1.053 1.00 0.00 H +HETATM 244 H2S ST F 1 2.626 0.007 0.385 1.00 0.00 H +TER 245 ST F 1 +ENDMDL +MODEL 2 +HETATM 1 H12T LAL A 1 -2.550 4.415 -4.171 1.00 0.00 H +HETATM 2 C112 LAL A 1 -3.103 4.653 -3.394 1.00 0.00 C +HETATM 3 H12R LAL A 1 -3.447 5.652 -3.451 1.00 0.00 H +HETATM 4 H12S LAL A 1 -2.657 4.420 -2.389 1.00 0.00 H +HETATM 5 C111 LAL A 1 -4.553 3.998 -3.381 1.00 0.00 C +HETATM 6 H11R LAL A 1 -5.269 4.580 -4.061 1.00 0.00 H +HETATM 7 H11S LAL A 1 -4.940 4.356 -2.524 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.633 2.476 -3.754 1.00 0.00 C +HETATM 9 H10R LAL A 1 -4.108 2.309 -4.587 1.00 0.00 H +HETATM 10 H10S LAL A 1 -5.620 2.083 -4.129 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.101 1.514 -2.687 1.00 0.00 C +HETATM 12 H9R LAL A 1 -4.744 1.809 -1.833 1.00 0.00 H +HETATM 13 H9S LAL A 1 -3.091 1.911 -2.305 1.00 0.00 H +HETATM 14 C18 LAL A 1 -4.305 0.047 -2.736 1.00 0.00 C +HETATM 15 H8R LAL A 1 -4.422 -0.406 -1.689 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.251 -0.398 -3.297 1.00 0.00 H +HETATM 17 C17 LAL A 1 -3.138 -0.580 -3.479 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.119 -0.249 -3.214 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.236 -0.220 -4.594 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.305 -2.236 -3.530 1.00 0.00 C +HETATM 21 H6R LAL A 1 -4.086 -2.595 -4.099 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.494 -2.292 -4.262 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.046 -2.972 -2.304 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.945 -2.727 -1.686 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.089 -2.595 -1.736 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.792 -4.475 -2.668 1.00 0.00 C +HETATM 27 H4R LAL A 1 -3.401 -4.610 -3.517 1.00 0.00 H +HETATM 28 H4S LAL A 1 -1.718 -4.655 -3.016 1.00 0.00 H +HETATM 29 C13 LAL A 1 -3.439 -5.589 -1.765 1.00 0.00 C +HETATM 30 H3R LAL A 1 -4.543 -5.582 -1.977 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.117 -6.656 -1.923 1.00 0.00 H +HETATM 32 C12 LAL A 1 -3.031 -5.618 -0.313 1.00 0.00 C +HETATM 33 H2R LAL A 1 -2.692 -6.491 0.092 1.00 0.00 H +HETATM 34 H2S LAL A 1 -2.325 -4.884 -0.144 1.00 0.00 H +TER 35 LAL A 1 +HETATM 36 C11 PC B 1 -4.092 -5.263 0.647 1.00 0.00 C +HETATM 37 O12 PC B 1 -4.544 -5.917 1.509 1.00 0.00 O +HETATM 38 O11 PC B 1 -4.700 -4.178 0.273 1.00 0.00 O +HETATM 39 C1 PC B 1 -5.714 -3.695 1.234 1.00 0.00 C +HETATM 40 HR PC B 1 -6.231 -2.826 0.733 1.00 0.00 H +HETATM 41 HS PC B 1 -6.389 -4.609 1.389 1.00 0.00 H +HETATM 42 C2 PC B 1 -5.015 -3.204 2.534 1.00 0.00 C +HETATM 43 HX PC B 1 -4.749 -4.199 2.968 1.00 0.00 H +HETATM 44 C3 PC B 1 -5.704 -2.373 3.606 1.00 0.00 C +HETATM 45 HA PC B 1 -6.609 -2.761 3.944 1.00 0.00 H +HETATM 46 HB PC B 1 -5.889 -1.484 3.063 1.00 0.00 H +HETATM 47 O31 PC B 1 -4.920 -2.151 4.792 1.00 0.00 O +HETATM 48 P31 PC B 1 -5.554 -1.274 5.960 1.00 0.00 P +HETATM 49 O32 PC B 1 -4.646 0.009 5.878 1.00 0.00 O +HETATM 50 C31 PC B 1 -3.786 0.263 7.043 1.00 0.00 C +HETATM 51 H1A PC B 1 -3.674 1.422 7.095 1.00 0.00 H +HETATM 52 H1B PC B 1 -4.262 0.130 7.897 1.00 0.00 H +HETATM 53 C32 PC B 1 -2.393 -0.502 6.960 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.452 -1.531 6.585 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.808 -0.588 7.935 1.00 0.00 H +HETATM 56 N31 PC B 1 -1.485 0.120 5.943 1.00 0.00 N +HETATM 57 C33 PC B 1 -0.134 -0.346 6.150 1.00 0.00 C +HETATM 58 H3A PC B 1 0.378 -0.324 5.186 1.00 0.00 H +HETATM 59 H3B PC B 1 0.361 -0.004 7.032 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.355 -1.377 6.397 1.00 0.00 H +HETATM 61 C34 PC B 1 -1.793 -0.257 4.563 1.00 0.00 C +HETATM 62 H4A PC B 1 -1.055 0.286 4.033 1.00 0.00 H +HETATM 63 H4B PC B 1 -2.784 0.310 4.513 1.00 0.00 H +HETATM 64 H4C PC B 1 -2.035 -1.365 4.403 1.00 0.00 H +HETATM 65 C35 PC B 1 -1.463 1.572 6.083 1.00 0.00 C +HETATM 66 H5A PC B 1 -1.037 1.925 7.003 1.00 0.00 H +HETATM 67 H5B PC B 1 -2.409 1.974 5.896 1.00 0.00 H +HETATM 68 H5C PC B 1 -0.626 1.862 5.480 1.00 0.00 H +HETATM 69 O33 PC B 1 -6.960 -0.794 5.755 1.00 0.00 O +HETATM 70 O34 PC B 1 -5.189 -1.947 7.217 1.00 0.00 O +HETATM 71 O21 PC B 1 -3.665 -2.686 2.162 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.303 -1.473 1.640 1.00 0.00 C +HETATM 73 O22 PC B 1 -2.163 -1.393 1.097 1.00 0.00 O +TER 74 PC B 1 +HETATM 75 H14T MY C 1 2.223 1.555 6.916 1.00 0.00 H +HETATM 76 C114 MY C 1 2.498 2.051 5.964 1.00 0.00 C +HETATM 77 H14R MY C 1 1.539 2.215 5.428 1.00 0.00 H +HETATM 78 H14S MY C 1 3.287 1.582 5.589 1.00 0.00 H +HETATM 79 C113 MY C 1 3.052 3.448 6.105 1.00 0.00 C +HETATM 80 H13R MY C 1 4.061 3.449 6.569 1.00 0.00 H +HETATM 81 H13S MY C 1 2.468 4.112 6.725 1.00 0.00 H +HETATM 82 C112 MY C 1 3.339 4.281 4.742 1.00 0.00 C +HETATM 83 H12R MY C 1 3.794 3.441 4.181 1.00 0.00 H +HETATM 84 H12S MY C 1 4.194 4.974 5.009 1.00 0.00 H +HETATM 85 C111 MY C 1 2.003 4.774 4.061 1.00 0.00 C +HETATM 86 H11R MY C 1 1.647 5.632 4.735 1.00 0.00 H +HETATM 87 H11S MY C 1 1.271 3.906 4.065 1.00 0.00 H +HETATM 88 C110 MY C 1 2.150 4.910 2.567 1.00 0.00 C +HETATM 89 H10R MY C 1 2.302 3.889 2.108 1.00 0.00 H +HETATM 90 H10S MY C 1 3.168 5.221 2.606 1.00 0.00 H +HETATM 91 C19 MY C 1 0.912 5.700 1.857 1.00 0.00 C +HETATM 92 H9R MY C 1 1.063 6.151 0.820 1.00 0.00 H +HETATM 93 H9S MY C 1 0.396 6.506 2.517 1.00 0.00 H +HETATM 94 C18 MY C 1 -0.376 4.989 1.253 1.00 0.00 C +HETATM 95 H8R MY C 1 -0.065 4.054 0.954 1.00 0.00 H +HETATM 96 H8S MY C 1 -0.838 5.726 0.614 1.00 0.00 H +HETATM 97 C17 MY C 1 -1.419 4.740 2.422 1.00 0.00 C +HETATM 98 H7R MY C 1 -1.079 5.283 3.182 1.00 0.00 H +HETATM 99 H7S MY C 1 -2.321 5.252 2.257 1.00 0.00 H +HETATM 100 C16 MY C 1 -1.553 3.405 3.095 1.00 0.00 C +HETATM 101 H6R MY C 1 -1.333 3.304 4.153 1.00 0.00 H +HETATM 102 H6S MY C 1 -0.572 2.802 2.723 1.00 0.00 H +HETATM 103 C15 MY C 1 -2.852 2.665 2.692 1.00 0.00 C +HETATM 104 H5R MY C 1 -3.600 3.367 2.475 1.00 0.00 H +HETATM 105 H5S MY C 1 -3.174 2.057 3.563 1.00 0.00 H +HETATM 106 C14 MY C 1 -2.672 1.712 1.386 1.00 0.00 C +HETATM 107 H4R MY C 1 -2.246 2.327 0.582 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.802 1.051 1.436 1.00 0.00 H +HETATM 109 C13 MY C 1 -3.982 0.962 0.905 1.00 0.00 C +HETATM 110 H3R MY C 1 -3.725 0.805 -0.138 1.00 0.00 H +HETATM 111 H3S MY C 1 -4.739 1.659 1.044 1.00 0.00 H +HETATM 112 C12 MY C 1 -4.246 -0.299 1.769 1.00 0.00 C +HETATM 113 H2R MY C 1 -4.701 0.045 2.733 1.00 0.00 H +HETATM 114 H2S MY C 1 -5.289 -0.619 1.514 1.00 0.00 H +TER 115 MY C 1 +HETATM 116 C116 PA D 1 -1.730 0.071 -7.076 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.092 -0.809 -7.527 1.00 0.00 H +HETATM 118 H16S PA D 1 -2.064 0.401 -7.993 1.00 0.00 H +HETATM 119 H16T PA D 1 -2.698 -0.122 -6.577 1.00 0.00 H +HETATM 120 C115 PA D 1 -0.981 0.934 -6.067 1.00 0.00 C +HETATM 121 H15R PA D 1 -0.047 0.380 -5.661 1.00 0.00 H +HETATM 122 H15S PA D 1 -1.651 1.414 -5.417 1.00 0.00 H +HETATM 123 C114 PA D 1 -0.052 1.733 -6.837 1.00 0.00 C +HETATM 124 H14R PA D 1 0.730 2.278 -6.267 1.00 0.00 H +HETATM 125 H14S PA D 1 -0.609 2.677 -7.020 1.00 0.00 H +HETATM 126 C113 PA D 1 0.872 1.136 -7.929 1.00 0.00 C +HETATM 127 H13R PA D 1 0.443 1.604 -8.844 1.00 0.00 H +HETATM 128 H13S PA D 1 0.889 0.091 -8.254 1.00 0.00 H +HETATM 129 C112 PA D 1 2.413 1.569 -7.841 1.00 0.00 C +HETATM 130 H12R PA D 1 2.453 2.527 -7.136 1.00 0.00 H +HETATM 131 H12S PA D 1 2.332 2.030 -8.911 1.00 0.00 H +HETATM 132 C111 PA D 1 3.535 0.607 -7.514 1.00 0.00 C +HETATM 133 H11R PA D 1 4.386 1.394 -7.532 1.00 0.00 H +HETATM 134 H11S PA D 1 3.626 0.035 -8.457 1.00 0.00 H +HETATM 135 C110 PA D 1 3.343 -0.027 -6.105 1.00 0.00 C +HETATM 136 H10R PA D 1 2.296 0.204 -5.752 1.00 0.00 H +HETATM 137 H10S PA D 1 4.075 0.613 -5.438 1.00 0.00 H +HETATM 138 C19 PA D 1 3.688 -1.464 -6.007 1.00 0.00 C +HETATM 139 H9R PA D 1 4.746 -1.450 -5.927 1.00 0.00 H +HETATM 140 H9S PA D 1 3.614 -2.058 -6.897 1.00 0.00 H +HETATM 141 C18 PA D 1 3.233 -2.333 -4.847 1.00 0.00 C +HETATM 142 H8R PA D 1 3.738 -1.762 -3.951 1.00 0.00 H +HETATM 143 H8S PA D 1 3.875 -3.255 -4.885 1.00 0.00 H +HETATM 144 C17 PA D 1 1.614 -2.315 -4.854 1.00 0.00 C +HETATM 145 H7R PA D 1 1.331 -2.462 -5.814 1.00 0.00 H +HETATM 146 H7S PA D 1 1.351 -1.334 -4.454 1.00 0.00 H +HETATM 147 C16 PA D 1 0.993 -3.660 -4.175 1.00 0.00 C +HETATM 148 H6R PA D 1 1.270 -4.547 -4.746 1.00 0.00 H +HETATM 149 H6S PA D 1 -0.010 -3.344 -4.162 1.00 0.00 H +HETATM 150 C15 PA D 1 1.208 -3.970 -2.707 1.00 0.00 C +HETATM 151 H5R PA D 1 0.422 -4.475 -2.129 1.00 0.00 H +HETATM 152 H5S PA D 1 1.273 -2.994 -2.245 1.00 0.00 H +HETATM 153 C14 PA D 1 2.490 -4.617 -2.244 1.00 0.00 C +HETATM 154 H4R PA D 1 3.327 -4.362 -2.856 1.00 0.00 H +HETATM 155 H4S PA D 1 2.294 -5.631 -2.333 1.00 0.00 H +HETATM 156 C13 PA D 1 2.715 -4.324 -0.733 1.00 0.00 C +HETATM 157 H3R PA D 1 3.122 -5.255 -0.220 1.00 0.00 H +HETATM 158 H3S PA D 1 1.750 -4.232 -0.293 1.00 0.00 H +HETATM 159 C12 PA D 1 3.945 -3.543 -0.235 1.00 0.00 C +HETATM 160 H2R PA D 1 4.942 -3.729 -0.675 1.00 0.00 H +HETATM 161 H2S PA D 1 3.535 -2.712 -0.736 1.00 0.00 H +TER 162 PA D 1 +HETATM 163 C11 PE E 1 3.965 -3.381 1.280 1.00 0.00 C +HETATM 164 O12 PE E 1 4.966 -3.044 1.829 1.00 0.00 O +HETATM 165 O11 PE E 1 2.745 -3.481 1.884 1.00 0.00 O +HETATM 166 C1 PE E 1 2.558 -3.029 3.219 1.00 0.00 C +HETATM 167 HR PE E 1 2.724 -4.024 3.755 1.00 0.00 H +HETATM 168 HS PE E 1 3.357 -2.283 3.422 1.00 0.00 H +HETATM 169 C2 PE E 1 1.179 -2.345 3.328 1.00 0.00 C +HETATM 170 HX PE E 1 1.083 -1.884 4.288 1.00 0.00 H +HETATM 171 C3 PE E 1 0.050 -3.402 2.877 1.00 0.00 C +HETATM 172 HA PE E 1 0.221 -3.860 1.895 1.00 0.00 H +HETATM 173 HB PE E 1 -0.833 -2.805 2.724 1.00 0.00 H +HETATM 174 O31 PE E 1 -0.057 -4.351 3.979 1.00 0.00 O +HETATM 175 P31 PE E 1 -0.610 -4.004 5.462 1.00 0.00 P +HETATM 176 O32 PE E 1 -1.285 -5.361 5.956 1.00 0.00 O +HETATM 177 C31 PE E 1 -2.570 -5.851 5.558 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.416 -6.858 5.582 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.618 -5.565 4.376 1.00 0.00 H +HETATM 180 C32 PE E 1 -3.773 -5.462 6.385 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.808 -5.834 6.050 1.00 0.00 H +HETATM 182 H2B PE E 1 -3.687 -5.915 7.417 1.00 0.00 H +HETATM 183 N31 PE E 1 -3.868 -4.058 6.619 1.00 0.00 N +HETATM 184 HN1A PE E 1 -2.914 -3.668 6.923 1.00 0.00 H +HETATM 185 HN1B PE E 1 -4.096 -3.395 5.762 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.648 -3.750 7.269 1.00 0.00 H +HETATM 187 O33 PE E 1 -1.750 -3.136 5.214 1.00 0.00 O +HETATM 188 O34 PE E 1 0.583 -3.626 6.206 1.00 0.00 O +HETATM 189 O21 PE E 1 1.214 -1.157 2.309 1.00 0.00 O +HETATM 190 C21 PE E 1 1.967 -0.114 2.613 1.00 0.00 C +HETATM 191 O22 PE E 1 2.304 0.235 3.704 1.00 0.00 O +TER 192 PE E 1 +HETATM 193 C118 ST F 1 5.157 0.142 -2.919 1.00 0.00 C +HETATM 194 H18R ST F 1 5.507 1.027 -3.387 1.00 0.00 H +HETATM 195 H18S ST F 1 3.949 0.321 -2.843 1.00 0.00 H +HETATM 196 H18T ST F 1 5.351 -0.696 -3.644 1.00 0.00 H +HETATM 197 C117 ST F 1 5.477 -0.389 -1.538 1.00 0.00 C +HETATM 198 H17R ST F 1 6.401 -0.853 -1.672 1.00 0.00 H +HETATM 199 H17S ST F 1 4.621 -0.963 -1.119 1.00 0.00 H +HETATM 200 C116 ST F 1 5.618 0.656 -0.322 1.00 0.00 C +HETATM 201 H16R ST F 1 5.453 0.109 0.563 1.00 0.00 H +HETATM 202 H16S ST F 1 4.809 1.345 -0.406 1.00 0.00 H +HETATM 203 C115 ST F 1 7.073 1.371 -0.175 1.00 0.00 C +HETATM 204 H15R ST F 1 7.893 0.605 -0.320 1.00 0.00 H +HETATM 205 H15S ST F 1 7.326 1.817 0.795 1.00 0.00 H +HETATM 206 C114 ST F 1 7.373 2.438 -1.373 1.00 0.00 C +HETATM 207 H14R ST F 1 7.721 2.024 -2.389 1.00 0.00 H +HETATM 208 H14S ST F 1 8.270 3.060 -1.121 1.00 0.00 H +HETATM 209 C113 ST F 1 6.248 3.419 -1.815 1.00 0.00 C +HETATM 210 H13R ST F 1 6.700 4.165 -2.411 1.00 0.00 H +HETATM 211 H13S ST F 1 5.626 2.883 -2.519 1.00 0.00 H +HETATM 212 C112 ST F 1 5.598 4.195 -0.689 1.00 0.00 C +HETATM 213 H12R ST F 1 6.428 4.590 0.019 1.00 0.00 H +HETATM 214 H12S ST F 1 5.186 3.282 -0.107 1.00 0.00 H +HETATM 215 C111 ST F 1 4.633 5.311 -0.889 1.00 0.00 C +HETATM 216 H11R ST F 1 5.218 6.273 -1.248 1.00 0.00 H +HETATM 217 H11S ST F 1 4.495 5.440 0.269 1.00 0.00 H +HETATM 218 C110 ST F 1 3.503 5.021 -1.697 1.00 0.00 C +HETATM 219 H10R ST F 1 3.988 4.501 -2.532 1.00 0.00 H +HETATM 220 H10S ST F 1 3.144 5.834 -2.353 1.00 0.00 H +HETATM 221 C19 ST F 1 2.316 4.076 -1.263 1.00 0.00 C +HETATM 222 H9R ST F 1 2.057 4.031 -0.175 1.00 0.00 H +HETATM 223 H9S ST F 1 2.794 3.046 -1.256 1.00 0.00 H +HETATM 224 C18 ST F 1 1.071 4.202 -2.173 1.00 0.00 C +HETATM 225 H8R ST F 1 1.369 4.594 -3.064 1.00 0.00 H +HETATM 226 H8S ST F 1 0.376 4.888 -1.589 1.00 0.00 H +HETATM 227 C17 ST F 1 0.176 2.951 -2.288 1.00 0.00 C +HETATM 228 H7R ST F 1 -0.481 3.106 -3.144 1.00 0.00 H +HETATM 229 H7S ST F 1 -0.485 2.888 -1.456 1.00 0.00 H +HETATM 230 C16 ST F 1 0.834 1.638 -2.776 1.00 0.00 C +HETATM 231 H6R ST F 1 1.772 1.693 -3.410 1.00 0.00 H +HETATM 232 H6S ST F 1 0.184 1.306 -3.524 1.00 0.00 H +HETATM 233 C15 ST F 1 1.476 0.613 -1.652 1.00 0.00 C +HETATM 234 H5R ST F 1 2.509 0.985 -1.458 1.00 0.00 H +HETATM 235 H5S ST F 1 1.539 -0.273 -2.195 1.00 0.00 H +HETATM 236 C14 ST F 1 0.592 0.397 -0.498 1.00 0.00 C +HETATM 237 H4R ST F 1 0.500 -0.680 -0.397 1.00 0.00 H +HETATM 238 H4S ST F 1 -0.224 0.803 -0.802 1.00 0.00 H +HETATM 239 C13 ST F 1 1.057 1.127 0.779 1.00 0.00 C +HETATM 240 H3R ST F 1 0.314 1.257 1.680 1.00 0.00 H +HETATM 241 H3S ST F 1 0.972 2.161 0.468 1.00 0.00 H +HETATM 242 C12 ST F 1 2.329 0.746 1.400 1.00 0.00 C +HETATM 243 H2R ST F 1 3.171 1.376 1.532 1.00 0.00 H +HETATM 244 H2S ST F 1 2.799 0.166 0.659 1.00 0.00 H +TER 245 ST F 1 +ENDMDL +MODEL 3 +HETATM 1 H12T LAL A 1 -2.556 4.029 -2.923 1.00 0.00 H +HETATM 2 C112 LAL A 1 -3.707 3.938 -2.835 1.00 0.00 C +HETATM 3 H12R LAL A 1 -4.114 4.904 -2.573 1.00 0.00 H +HETATM 4 H12S LAL A 1 -3.961 3.244 -2.021 1.00 0.00 H +HETATM 5 C111 LAL A 1 -4.493 3.468 -4.104 1.00 0.00 C +HETATM 6 H11R LAL A 1 -4.314 4.126 -4.897 1.00 0.00 H +HETATM 7 H11S LAL A 1 -5.596 3.386 -3.932 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.045 2.098 -4.404 1.00 0.00 C +HETATM 9 H10R LAL A 1 -2.994 1.919 -4.224 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.256 1.947 -5.482 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.760 0.981 -3.659 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.810 0.951 -4.131 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.897 1.145 -2.613 1.00 0.00 H +HETATM 14 C18 LAL A 1 -4.146 -0.344 -4.055 1.00 0.00 C +HETATM 15 H8R LAL A 1 -4.988 -0.960 -3.857 1.00 0.00 H +HETATM 16 H8S LAL A 1 -4.130 -0.442 -5.233 1.00 0.00 H +HETATM 17 C17 LAL A 1 -2.926 -0.753 -3.300 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.948 -0.438 -2.194 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.070 -0.325 -3.703 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.577 -2.249 -3.364 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.706 -2.672 -4.315 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.527 -2.311 -3.238 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.169 -3.036 -2.221 1.00 0.00 C +HETATM 24 H5R LAL A 1 -4.226 -2.971 -2.394 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.850 -2.654 -1.232 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.848 -4.591 -2.409 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.947 -4.685 -3.533 1.00 0.00 H +HETATM 28 H4S LAL A 1 -1.755 -4.910 -2.269 1.00 0.00 H +HETATM 29 C13 LAL A 1 -3.647 -5.634 -1.632 1.00 0.00 C +HETATM 30 H3R LAL A 1 -4.775 -5.562 -1.637 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.488 -6.461 -2.351 1.00 0.00 H +HETATM 32 C12 LAL A 1 -3.159 -5.910 -0.144 1.00 0.00 C +HETATM 33 H2R LAL A 1 -3.136 -6.913 0.162 1.00 0.00 H +HETATM 34 H2S LAL A 1 -2.114 -5.530 -0.095 1.00 0.00 H +TER 35 LAL A 1 +HETATM 36 C11 PC B 1 -4.119 -5.183 0.741 1.00 0.00 C +HETATM 37 O12 PC B 1 -4.675 -5.726 1.695 1.00 0.00 O +HETATM 38 O11 PC B 1 -4.330 -3.907 0.453 1.00 0.00 O +HETATM 39 C1 PC B 1 -5.181 -3.138 1.302 1.00 0.00 C +HETATM 40 HR PC B 1 -5.658 -2.387 0.666 1.00 0.00 H +HETATM 41 HS PC B 1 -5.978 -3.782 1.678 1.00 0.00 H +HETATM 42 C2 PC B 1 -4.382 -2.685 2.572 1.00 0.00 C +HETATM 43 HX PC B 1 -4.141 -3.578 3.194 1.00 0.00 H +HETATM 44 C3 PC B 1 -5.197 -1.763 3.495 1.00 0.00 C +HETATM 45 HA PC B 1 -6.200 -2.039 3.470 1.00 0.00 H +HETATM 46 HB PC B 1 -5.170 -0.681 3.275 1.00 0.00 H +HETATM 47 O31 PC B 1 -4.752 -2.065 4.715 1.00 0.00 O +HETATM 48 P31 PC B 1 -5.386 -1.415 6.003 1.00 0.00 P +HETATM 49 O32 PC B 1 -4.598 -0.038 6.163 1.00 0.00 O +HETATM 50 C31 PC B 1 -3.644 0.159 7.220 1.00 0.00 C +HETATM 51 H1A PC B 1 -3.525 1.177 7.420 1.00 0.00 H +HETATM 52 H1B PC B 1 -3.997 -0.258 8.164 1.00 0.00 H +HETATM 53 C32 PC B 1 -2.190 -0.448 6.876 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.279 -1.489 6.638 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.514 -0.335 7.736 1.00 0.00 H +HETATM 56 N31 PC B 1 -1.349 0.153 5.791 1.00 0.00 N +HETATM 57 C33 PC B 1 0.049 -0.302 5.751 1.00 0.00 C +HETATM 58 H3A PC B 1 0.574 0.029 4.859 1.00 0.00 H +HETATM 59 H3B PC B 1 0.502 0.215 6.597 1.00 0.00 H +HETATM 60 H3C PC B 1 0.082 -1.395 5.789 1.00 0.00 H +HETATM 61 C34 PC B 1 -1.759 -0.521 4.560 1.00 0.00 C +HETATM 62 H4A PC B 1 -1.100 -0.361 3.643 1.00 0.00 H +HETATM 63 H4B PC B 1 -2.820 -0.285 4.373 1.00 0.00 H +HETATM 64 H4C PC B 1 -1.735 -1.542 4.812 1.00 0.00 H +HETATM 65 C35 PC B 1 -1.332 1.589 5.723 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.822 2.043 6.558 1.00 0.00 H +HETATM 67 H5B PC B 1 -2.415 1.817 5.555 1.00 0.00 H +HETATM 68 H5C PC B 1 -0.766 1.888 4.862 1.00 0.00 H +HETATM 69 O33 PC B 1 -6.813 -1.210 5.685 1.00 0.00 O +HETATM 70 O34 PC B 1 -5.061 -2.310 7.183 1.00 0.00 O +HETATM 71 O21 PC B 1 -3.124 -1.991 2.184 1.00 0.00 O +HETATM 72 C21 PC B 1 -2.859 -0.767 1.627 1.00 0.00 C +HETATM 73 O22 PC B 1 -1.714 -0.427 1.636 1.00 0.00 O +TER 74 PC B 1 +HETATM 75 H14T MY C 1 1.771 2.087 7.035 1.00 0.00 H +HETATM 76 C114 MY C 1 2.017 2.458 6.057 1.00 0.00 C +HETATM 77 H14R MY C 1 1.451 1.947 5.331 1.00 0.00 H +HETATM 78 H14S MY C 1 3.130 2.113 5.916 1.00 0.00 H +HETATM 79 C113 MY C 1 1.701 3.975 6.048 1.00 0.00 C +HETATM 80 H13R MY C 1 2.021 4.488 6.879 1.00 0.00 H +HETATM 81 H13S MY C 1 0.589 4.008 6.046 1.00 0.00 H +HETATM 82 C112 MY C 1 2.293 4.679 4.860 1.00 0.00 C +HETATM 83 H12R MY C 1 3.360 4.728 5.020 1.00 0.00 H +HETATM 84 H12S MY C 1 2.046 5.686 4.704 1.00 0.00 H +HETATM 85 C111 MY C 1 2.037 3.953 3.508 1.00 0.00 C +HETATM 86 H11R MY C 1 1.030 3.638 3.545 1.00 0.00 H +HETATM 87 H11S MY C 1 2.822 3.081 3.401 1.00 0.00 H +HETATM 88 C110 MY C 1 1.996 4.826 2.221 1.00 0.00 C +HETATM 89 H10R MY C 1 2.262 4.343 1.300 1.00 0.00 H +HETATM 90 H10S MY C 1 2.718 5.586 2.171 1.00 0.00 H +HETATM 91 C19 MY C 1 0.660 5.555 2.000 1.00 0.00 C +HETATM 92 H9R MY C 1 0.714 6.471 1.433 1.00 0.00 H +HETATM 93 H9S MY C 1 0.212 6.042 2.906 1.00 0.00 H +HETATM 94 C18 MY C 1 -0.387 4.602 1.417 1.00 0.00 C +HETATM 95 H8R MY C 1 -0.272 3.547 1.665 1.00 0.00 H +HETATM 96 H8S MY C 1 -0.377 4.617 0.335 1.00 0.00 H +HETATM 97 C17 MY C 1 -1.810 5.046 1.795 1.00 0.00 C +HETATM 98 H7R MY C 1 -1.828 5.990 2.263 1.00 0.00 H +HETATM 99 H7S MY C 1 -2.422 5.186 1.009 1.00 0.00 H +HETATM 100 C16 MY C 1 -2.526 3.950 2.599 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.185 4.239 3.450 1.00 0.00 H +HETATM 102 H6S MY C 1 -1.873 3.279 3.043 1.00 0.00 H +HETATM 103 C15 MY C 1 -3.462 3.021 1.789 1.00 0.00 C +HETATM 104 H5R MY C 1 -4.284 3.708 1.524 1.00 0.00 H +HETATM 105 H5S MY C 1 -3.886 2.284 2.474 1.00 0.00 H +HETATM 106 C14 MY C 1 -2.763 2.320 0.627 1.00 0.00 C +HETATM 107 H4R MY C 1 -2.501 2.914 -0.224 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.817 1.977 1.005 1.00 0.00 H +HETATM 109 C13 MY C 1 -3.543 1.154 0.039 1.00 0.00 C +HETATM 110 H3R MY C 1 -3.035 0.957 -0.859 1.00 0.00 H +HETATM 111 H3S MY C 1 -4.486 1.652 -0.154 1.00 0.00 H +HETATM 112 C12 MY C 1 -4.016 -0.040 0.957 1.00 0.00 C +HETATM 113 H2R MY C 1 -4.567 0.449 1.804 1.00 0.00 H +HETATM 114 H2S MY C 1 -4.688 -0.692 0.315 1.00 0.00 H +TER 115 MY C 1 +HETATM 116 C116 PA D 1 -1.927 0.670 -7.902 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.794 -0.042 -8.649 1.00 0.00 H +HETATM 118 H16S PA D 1 -1.491 1.534 -8.505 1.00 0.00 H +HETATM 119 H16T PA D 1 -2.982 0.959 -7.727 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.004 0.312 -6.669 1.00 0.00 C +HETATM 121 H15R PA D 1 -0.110 -0.235 -7.045 1.00 0.00 H +HETATM 122 H15S PA D 1 -1.568 -0.352 -5.935 1.00 0.00 H +HETATM 123 C114 PA D 1 -0.549 1.678 -5.948 1.00 0.00 C +HETATM 124 H14R PA D 1 -0.288 1.373 -4.934 1.00 0.00 H +HETATM 125 H14S PA D 1 -1.387 2.361 -5.730 1.00 0.00 H +HETATM 126 C113 PA D 1 0.696 2.470 -6.450 1.00 0.00 C +HETATM 127 H13R PA D 1 0.503 3.511 -6.388 1.00 0.00 H +HETATM 128 H13S PA D 1 0.874 2.264 -7.555 1.00 0.00 H +HETATM 129 C112 PA D 1 2.082 2.056 -5.989 1.00 0.00 C +HETATM 130 H12R PA D 1 2.077 2.138 -4.886 1.00 0.00 H +HETATM 131 H12S PA D 1 2.752 2.831 -6.382 1.00 0.00 H +HETATM 132 C111 PA D 1 2.649 0.672 -6.488 1.00 0.00 C +HETATM 133 H11R PA D 1 3.694 0.811 -6.519 1.00 0.00 H +HETATM 134 H11S PA D 1 2.546 0.543 -7.508 1.00 0.00 H +HETATM 135 C110 PA D 1 2.385 -0.432 -5.587 1.00 0.00 C +HETATM 136 H10R PA D 1 1.295 -0.571 -5.432 1.00 0.00 H +HETATM 137 H10S PA D 1 2.743 -0.196 -4.582 1.00 0.00 H +HETATM 138 C19 PA D 1 2.866 -1.787 -6.198 1.00 0.00 C +HETATM 139 H9R PA D 1 3.955 -1.776 -6.373 1.00 0.00 H +HETATM 140 H9S PA D 1 2.336 -2.021 -7.108 1.00 0.00 H +HETATM 141 C18 PA D 1 2.490 -3.030 -5.336 1.00 0.00 C +HETATM 142 H8R PA D 1 2.983 -3.088 -4.351 1.00 0.00 H +HETATM 143 H8S PA D 1 2.994 -3.844 -5.902 1.00 0.00 H +HETATM 144 C17 PA D 1 1.016 -3.313 -5.200 1.00 0.00 C +HETATM 145 H7R PA D 1 0.628 -3.638 -6.137 1.00 0.00 H +HETATM 146 H7S PA D 1 0.460 -2.427 -5.014 1.00 0.00 H +HETATM 147 C16 PA D 1 0.707 -4.393 -4.175 1.00 0.00 C +HETATM 148 H6R PA D 1 1.269 -5.247 -4.336 1.00 0.00 H +HETATM 149 H6S PA D 1 -0.449 -4.563 -4.417 1.00 0.00 H +HETATM 150 C15 PA D 1 0.800 -3.994 -2.742 1.00 0.00 C +HETATM 151 H5R PA D 1 -0.112 -3.631 -2.250 1.00 0.00 H +HETATM 152 H5S PA D 1 1.369 -3.068 -2.530 1.00 0.00 H +HETATM 153 C14 PA D 1 1.510 -5.094 -1.927 1.00 0.00 C +HETATM 154 H4R PA D 1 2.377 -5.294 -2.433 1.00 0.00 H +HETATM 155 H4S PA D 1 0.873 -5.979 -2.035 1.00 0.00 H +HETATM 156 C13 PA D 1 1.900 -4.747 -0.452 1.00 0.00 C +HETATM 157 H3R PA D 1 2.366 -5.557 0.025 1.00 0.00 H +HETATM 158 H3S PA D 1 1.095 -4.470 0.279 1.00 0.00 H +HETATM 159 C12 PA D 1 2.953 -3.672 -0.350 1.00 0.00 C +HETATM 160 H2R PA D 1 3.821 -4.231 -0.714 1.00 0.00 H +HETATM 161 H2S PA D 1 2.810 -2.781 -0.935 1.00 0.00 H +TER 162 PA D 1 +HETATM 163 C11 PE E 1 3.304 -3.243 1.084 1.00 0.00 C +HETATM 164 O12 PE E 1 4.167 -2.427 1.348 1.00 0.00 O +HETATM 165 O11 PE E 1 2.700 -3.929 2.069 1.00 0.00 O +HETATM 166 C1 PE E 1 2.656 -3.432 3.423 1.00 0.00 C +HETATM 167 HR PE E 1 2.569 -4.210 4.112 1.00 0.00 H +HETATM 168 HS PE E 1 3.498 -2.810 3.731 1.00 0.00 H +HETATM 169 C2 PE E 1 1.415 -2.546 3.484 1.00 0.00 C +HETATM 170 HX PE E 1 1.376 -2.166 4.475 1.00 0.00 H +HETATM 171 C3 PE E 1 0.069 -3.258 3.009 1.00 0.00 C +HETATM 172 HA PE E 1 0.153 -3.578 1.992 1.00 0.00 H +HETATM 173 HB PE E 1 -0.715 -2.514 3.011 1.00 0.00 H +HETATM 174 O31 PE E 1 -0.255 -4.400 3.867 1.00 0.00 O +HETATM 175 P31 PE E 1 -0.860 -4.152 5.337 1.00 0.00 P +HETATM 176 O32 PE E 1 -1.217 -5.578 5.922 1.00 0.00 O +HETATM 177 C31 PE E 1 -2.348 -6.292 5.407 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.124 -7.372 5.585 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.500 -6.260 4.314 1.00 0.00 H +HETATM 180 C32 PE E 1 -3.624 -6.043 6.238 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.503 -6.546 5.731 1.00 0.00 H +HETATM 182 H2B PE E 1 -3.402 -6.376 7.198 1.00 0.00 H +HETATM 183 N31 PE E 1 -3.957 -4.595 6.451 1.00 0.00 N +HETATM 184 HN1A PE E 1 -3.082 -4.036 6.447 1.00 0.00 H +HETATM 185 HN1B PE E 1 -4.441 -4.106 5.699 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.373 -4.206 7.310 1.00 0.00 H +HETATM 187 O33 PE E 1 -2.104 -3.365 5.214 1.00 0.00 O +HETATM 188 O34 PE E 1 0.221 -3.607 6.136 1.00 0.00 O +HETATM 189 O21 PE E 1 1.495 -1.509 2.515 1.00 0.00 O +HETATM 190 C21 PE E 1 2.191 -0.387 2.795 1.00 0.00 C +HETATM 191 O22 PE E 1 2.557 -0.123 3.913 1.00 0.00 O +TER 192 PE E 1 +HETATM 193 C118 ST F 1 5.344 -0.782 -2.902 1.00 0.00 C +HETATM 194 H18R ST F 1 5.602 0.203 -3.268 1.00 0.00 H +HETATM 195 H18S ST F 1 4.254 -0.891 -2.876 1.00 0.00 H +HETATM 196 H18T ST F 1 5.800 -1.479 -3.600 1.00 0.00 H +HETATM 197 C117 ST F 1 5.869 -0.889 -1.470 1.00 0.00 C +HETATM 198 H17R ST F 1 6.935 -0.878 -1.378 1.00 0.00 H +HETATM 199 H17S ST F 1 5.550 -1.778 -0.964 1.00 0.00 H +HETATM 200 C116 ST F 1 5.389 0.280 -0.706 1.00 0.00 C +HETATM 201 H16R ST F 1 4.930 -0.163 0.147 1.00 0.00 H +HETATM 202 H16S ST F 1 4.631 0.869 -1.268 1.00 0.00 H +HETATM 203 C115 ST F 1 6.457 1.270 -0.195 1.00 0.00 C +HETATM 204 H15R ST F 1 7.290 0.599 0.025 1.00 0.00 H +HETATM 205 H15S ST F 1 6.256 1.649 0.800 1.00 0.00 H +HETATM 206 C114 ST F 1 6.780 2.340 -1.323 1.00 0.00 C +HETATM 207 H14R ST F 1 7.180 1.826 -2.216 1.00 0.00 H +HETATM 208 H14S ST F 1 7.464 3.088 -0.891 1.00 0.00 H +HETATM 209 C113 ST F 1 5.570 3.283 -1.749 1.00 0.00 C +HETATM 210 H13R ST F 1 5.976 4.074 -2.398 1.00 0.00 H +HETATM 211 H13S ST F 1 4.905 2.638 -2.412 1.00 0.00 H +HETATM 212 C112 ST F 1 4.819 3.899 -0.600 1.00 0.00 C +HETATM 213 H12R ST F 1 5.481 4.179 0.249 1.00 0.00 H +HETATM 214 H12S ST F 1 4.185 3.007 -0.316 1.00 0.00 H +HETATM 215 C111 ST F 1 3.945 5.068 -0.977 1.00 0.00 C +HETATM 216 H11R ST F 1 4.668 5.846 -1.274 1.00 0.00 H +HETATM 217 H11S ST F 1 3.649 5.674 -0.094 1.00 0.00 H +HETATM 218 C110 ST F 1 2.725 4.869 -1.890 1.00 0.00 C +HETATM 219 H10R ST F 1 2.994 4.911 -2.931 1.00 0.00 H +HETATM 220 H10S ST F 1 2.117 5.754 -1.732 1.00 0.00 H +HETATM 221 C19 ST F 1 1.964 3.523 -1.638 1.00 0.00 C +HETATM 222 H9R ST F 1 1.530 3.509 -0.614 1.00 0.00 H +HETATM 223 H9S ST F 1 2.515 2.631 -1.886 1.00 0.00 H +HETATM 224 C18 ST F 1 0.734 3.283 -2.561 1.00 0.00 C +HETATM 225 H8R ST F 1 1.012 3.247 -3.637 1.00 0.00 H +HETATM 226 H8S ST F 1 0.045 4.087 -2.503 1.00 0.00 H +HETATM 227 C17 ST F 1 0.023 2.015 -2.200 1.00 0.00 C +HETATM 228 H7R ST F 1 -0.915 1.945 -2.741 1.00 0.00 H +HETATM 229 H7S ST F 1 -0.323 1.970 -1.122 1.00 0.00 H +HETATM 230 C16 ST F 1 0.719 0.623 -2.499 1.00 0.00 C +HETATM 231 H6R ST F 1 1.521 0.904 -3.205 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.042 -0.030 -3.108 1.00 0.00 H +HETATM 233 C15 ST F 1 1.445 -0.093 -1.385 1.00 0.00 C +HETATM 234 H5R ST F 1 2.319 0.480 -1.190 1.00 0.00 H +HETATM 235 H5S ST F 1 1.918 -0.943 -1.649 1.00 0.00 H +HETATM 236 C14 ST F 1 0.619 -0.202 -0.039 1.00 0.00 C +HETATM 237 H4R ST F 1 0.642 -1.154 0.348 1.00 0.00 H +HETATM 238 H4S ST F 1 -0.416 0.026 -0.429 1.00 0.00 H +HETATM 239 C13 ST F 1 1.023 0.874 1.015 1.00 0.00 C +HETATM 240 H3R ST F 1 0.193 1.047 1.777 1.00 0.00 H +HETATM 241 H3S ST F 1 1.154 1.870 0.588 1.00 0.00 H +HETATM 242 C12 ST F 1 2.375 0.632 1.687 1.00 0.00 C +HETATM 243 H2R ST F 1 2.756 1.599 1.951 1.00 0.00 H +HETATM 244 H2S ST F 1 3.058 0.201 0.977 1.00 0.00 H +TER 245 ST F 1 +ENDMDL +MODEL 4 +HETATM 1 H12T LAL A 1 -3.339 3.937 -2.029 1.00 0.00 H +HETATM 2 C112 LAL A 1 -4.353 3.766 -2.357 1.00 0.00 C +HETATM 3 H12R LAL A 1 -4.852 4.710 -2.454 1.00 0.00 H +HETATM 4 H12S LAL A 1 -4.989 3.164 -1.700 1.00 0.00 H +HETATM 5 C111 LAL A 1 -4.353 3.289 -3.811 1.00 0.00 C +HETATM 6 H11R LAL A 1 -3.786 4.050 -4.255 1.00 0.00 H +HETATM 7 H11S LAL A 1 -5.392 3.315 -4.151 1.00 0.00 H +HETATM 8 C110 LAL A 1 -3.795 1.857 -3.903 1.00 0.00 C +HETATM 9 H10R LAL A 1 -2.850 1.831 -3.414 1.00 0.00 H +HETATM 10 H10S LAL A 1 -3.665 1.633 -5.026 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.749 0.804 -3.371 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.766 0.979 -3.680 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.987 0.797 -2.352 1.00 0.00 H +HETATM 14 C18 LAL A 1 -4.284 -0.731 -3.523 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.023 -1.281 -2.992 1.00 0.00 H +HETATM 16 H8S LAL A 1 -4.472 -0.895 -4.549 1.00 0.00 H +HETATM 17 C17 LAL A 1 -2.811 -0.874 -2.972 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.750 -0.739 -1.899 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.290 -0.154 -3.550 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.207 -2.291 -3.245 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.711 -2.734 -4.236 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.124 -2.266 -3.403 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.580 -3.232 -2.055 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.688 -3.108 -1.923 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.224 -2.791 -1.109 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.033 -4.650 -2.242 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.002 -4.877 -3.333 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.960 -4.624 -2.171 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.517 -5.676 -1.325 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.501 -6.126 -1.416 1.00 0.00 H +HETATM 31 H3S LAL A 1 -1.878 -6.500 -1.512 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.199 -5.257 0.143 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.795 -6.139 0.648 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.438 -4.470 0.258 1.00 0.00 H +TER 35 LAL A 1 +HETATM 36 C11 PC B 1 -3.446 -5.005 0.922 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.786 -5.654 1.902 1.00 0.00 O +HETATM 38 O11 PC B 1 -4.108 -3.984 0.371 1.00 0.00 O +HETATM 39 C1 PC B 1 -5.172 -3.192 1.062 1.00 0.00 C +HETATM 40 HR PC B 1 -5.550 -2.449 0.273 1.00 0.00 H +HETATM 41 HS PC B 1 -6.011 -3.814 1.387 1.00 0.00 H +HETATM 42 C2 PC B 1 -4.522 -2.500 2.349 1.00 0.00 C +HETATM 43 HX PC B 1 -4.247 -3.340 2.931 1.00 0.00 H +HETATM 44 C3 PC B 1 -5.400 -1.655 3.319 1.00 0.00 C +HETATM 45 HA PC B 1 -6.406 -1.997 3.211 1.00 0.00 H +HETATM 46 HB PC B 1 -5.436 -0.613 3.100 1.00 0.00 H +HETATM 47 O31 PC B 1 -4.877 -1.915 4.601 1.00 0.00 O +HETATM 48 P31 PC B 1 -5.345 -0.979 5.751 1.00 0.00 P +HETATM 49 O32 PC B 1 -4.572 0.348 5.382 1.00 0.00 O +HETATM 50 C31 PC B 1 -3.814 1.047 6.381 1.00 0.00 C +HETATM 51 H1A PC B 1 -3.682 2.054 5.893 1.00 0.00 H +HETATM 52 H1B PC B 1 -4.450 1.047 7.225 1.00 0.00 H +HETATM 53 C32 PC B 1 -2.449 0.485 6.578 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.608 -0.512 6.904 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.898 1.148 7.280 1.00 0.00 H +HETATM 56 N31 PC B 1 -1.547 0.214 5.409 1.00 0.00 N +HETATM 57 C33 PC B 1 -0.195 0.004 5.902 1.00 0.00 C +HETATM 58 H3A PC B 1 0.521 0.081 5.041 1.00 0.00 H +HETATM 59 H3B PC B 1 0.037 0.768 6.712 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.079 -1.014 6.132 1.00 0.00 H +HETATM 61 C34 PC B 1 -2.007 -0.858 4.422 1.00 0.00 C +HETATM 62 H4A PC B 1 -1.316 -0.855 3.598 1.00 0.00 H +HETATM 63 H4B PC B 1 -3.016 -0.588 4.128 1.00 0.00 H +HETATM 64 H4C PC B 1 -1.984 -1.737 5.057 1.00 0.00 H +HETATM 65 C35 PC B 1 -1.452 1.464 4.643 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.786 2.184 5.219 1.00 0.00 H +HETATM 67 H5B PC B 1 -2.500 1.788 4.460 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.015 1.270 3.674 1.00 0.00 H +HETATM 69 O33 PC B 1 -6.798 -0.921 5.691 1.00 0.00 O +HETATM 70 O34 PC B 1 -4.679 -1.582 6.878 1.00 0.00 O +HETATM 71 O21 PC B 1 -3.180 -1.952 2.045 1.00 0.00 O +HETATM 72 C21 PC B 1 -2.934 -0.842 1.325 1.00 0.00 C +HETATM 73 O22 PC B 1 -1.786 -0.466 1.212 1.00 0.00 O +TER 74 PC B 1 +HETATM 75 H14T MY C 1 4.100 2.119 6.580 1.00 0.00 H +HETATM 76 C114 MY C 1 3.842 2.421 5.635 1.00 0.00 C +HETATM 77 H14R MY C 1 3.492 1.527 5.084 1.00 0.00 H +HETATM 78 H14S MY C 1 4.758 2.604 5.131 1.00 0.00 H +HETATM 79 C113 MY C 1 2.791 3.588 5.741 1.00 0.00 C +HETATM 80 H13R MY C 1 3.195 4.410 6.279 1.00 0.00 H +HETATM 81 H13S MY C 1 1.877 3.320 6.272 1.00 0.00 H +HETATM 82 C112 MY C 1 2.380 4.369 4.435 1.00 0.00 C +HETATM 83 H12R MY C 1 3.162 5.043 4.138 1.00 0.00 H +HETATM 84 H12S MY C 1 1.550 5.103 4.531 1.00 0.00 H +HETATM 85 C111 MY C 1 2.226 3.396 3.252 1.00 0.00 C +HETATM 86 H11R MY C 1 1.493 2.623 3.499 1.00 0.00 H +HETATM 87 H11S MY C 1 3.210 2.884 3.245 1.00 0.00 H +HETATM 88 C110 MY C 1 1.988 4.027 1.893 1.00 0.00 C +HETATM 89 H10R MY C 1 1.842 3.200 1.236 1.00 0.00 H +HETATM 90 H10S MY C 1 2.929 4.587 1.646 1.00 0.00 H +HETATM 91 C19 MY C 1 0.770 4.936 1.720 1.00 0.00 C +HETATM 92 H9R MY C 1 0.481 5.014 0.647 1.00 0.00 H +HETATM 93 H9S MY C 1 0.834 5.937 2.121 1.00 0.00 H +HETATM 94 C18 MY C 1 -0.474 4.366 2.382 1.00 0.00 C +HETATM 95 H8R MY C 1 -0.490 4.723 3.344 1.00 0.00 H +HETATM 96 H8S MY C 1 -0.535 3.273 2.391 1.00 0.00 H +HETATM 97 C17 MY C 1 -1.752 4.885 1.872 1.00 0.00 C +HETATM 98 H7R MY C 1 -1.875 6.018 2.039 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.717 4.900 0.779 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.045 4.241 2.428 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.663 5.090 2.737 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.680 3.902 3.372 1.00 0.00 H +HETATM 103 C15 MY C 1 -3.654 3.153 1.491 1.00 0.00 C +HETATM 104 H5R MY C 1 -4.103 3.734 0.632 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.463 2.688 2.079 1.00 0.00 H +HETATM 106 C14 MY C 1 -2.673 2.233 0.864 1.00 0.00 C +HETATM 107 H4R MY C 1 -1.898 2.681 0.246 1.00 0.00 H +HETATM 108 H4S MY C 1 -2.173 1.711 1.729 1.00 0.00 H +HETATM 109 C13 MY C 1 -3.440 1.162 0.022 1.00 0.00 C +HETATM 110 H3R MY C 1 -2.842 0.916 -0.804 1.00 0.00 H +HETATM 111 H3S MY C 1 -4.283 1.517 -0.353 1.00 0.00 H +HETATM 112 C12 MY C 1 -4.041 0.003 0.794 1.00 0.00 C +HETATM 113 H2R MY C 1 -4.628 0.430 1.646 1.00 0.00 H +HETATM 114 H2S MY C 1 -4.601 -0.478 0.067 1.00 0.00 H +TER 115 MY C 1 +HETATM 116 C116 PA D 1 -2.350 -0.086 -6.866 1.00 0.00 C +HETATM 117 H16R PA D 1 -2.095 -0.561 -5.947 1.00 0.00 H +HETATM 118 H16S PA D 1 -2.463 -0.986 -7.466 1.00 0.00 H +HETATM 119 H16T PA D 1 -3.277 0.453 -6.714 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.152 0.825 -7.373 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.590 1.331 -8.232 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.293 0.282 -7.811 1.00 0.00 H +HETATM 123 C114 PA D 1 -0.705 1.891 -6.418 1.00 0.00 C +HETATM 124 H14R PA D 1 -0.415 1.392 -5.477 1.00 0.00 H +HETATM 125 H14S PA D 1 -1.568 2.459 -6.113 1.00 0.00 H +HETATM 126 C113 PA D 1 0.556 2.651 -6.923 1.00 0.00 C +HETATM 127 H13R PA D 1 0.472 3.728 -6.692 1.00 0.00 H +HETATM 128 H13S PA D 1 0.522 2.592 -7.961 1.00 0.00 H +HETATM 129 C112 PA D 1 1.799 2.192 -6.220 1.00 0.00 C +HETATM 130 H12R PA D 1 1.694 2.079 -5.173 1.00 0.00 H +HETATM 131 H12S PA D 1 2.534 2.941 -6.364 1.00 0.00 H +HETATM 132 C111 PA D 1 2.413 0.879 -6.791 1.00 0.00 C +HETATM 133 H11R PA D 1 3.435 1.071 -7.012 1.00 0.00 H +HETATM 134 H11S PA D 1 1.867 0.539 -7.687 1.00 0.00 H +HETATM 135 C110 PA D 1 2.339 -0.285 -5.748 1.00 0.00 C +HETATM 136 H10R PA D 1 1.275 -0.487 -5.573 1.00 0.00 H +HETATM 137 H10S PA D 1 2.777 0.117 -4.839 1.00 0.00 H +HETATM 138 C19 PA D 1 3.014 -1.524 -6.209 1.00 0.00 C +HETATM 139 H9R PA D 1 3.965 -1.211 -6.577 1.00 0.00 H +HETATM 140 H9S PA D 1 2.463 -1.925 -7.078 1.00 0.00 H +HETATM 141 C18 PA D 1 3.154 -2.639 -5.145 1.00 0.00 C +HETATM 142 H8R PA D 1 3.311 -2.000 -4.243 1.00 0.00 H +HETATM 143 H8S PA D 1 4.070 -3.269 -5.201 1.00 0.00 H +HETATM 144 C17 PA D 1 1.960 -3.612 -4.930 1.00 0.00 C +HETATM 145 H7R PA D 1 1.774 -3.962 -5.866 1.00 0.00 H +HETATM 146 H7S PA D 1 1.042 -3.001 -4.706 1.00 0.00 H +HETATM 147 C16 PA D 1 2.059 -4.645 -3.857 1.00 0.00 C +HETATM 148 H6R PA D 1 2.868 -5.374 -3.985 1.00 0.00 H +HETATM 149 H6S PA D 1 1.232 -5.294 -3.780 1.00 0.00 H +HETATM 150 C15 PA D 1 2.116 -4.190 -2.378 1.00 0.00 C +HETATM 151 H5R PA D 1 1.117 -3.772 -2.156 1.00 0.00 H +HETATM 152 H5S PA D 1 2.803 -3.378 -2.263 1.00 0.00 H +HETATM 153 C14 PA D 1 2.380 -5.353 -1.399 1.00 0.00 C +HETATM 154 H4R PA D 1 3.301 -5.988 -1.596 1.00 0.00 H +HETATM 155 H4S PA D 1 1.584 -6.153 -1.263 1.00 0.00 H +HETATM 156 C13 PA D 1 2.521 -4.706 -0.069 1.00 0.00 C +HETATM 157 H3R PA D 1 2.328 -5.503 0.637 1.00 0.00 H +HETATM 158 H3S PA D 1 1.801 -3.984 0.164 1.00 0.00 H +HETATM 159 C12 PA D 1 3.964 -4.220 0.224 1.00 0.00 C +HETATM 160 H2R PA D 1 4.665 -5.046 0.219 1.00 0.00 H +HETATM 161 H2S PA D 1 4.207 -3.478 -0.548 1.00 0.00 H +TER 162 PA D 1 +HETATM 163 C11 PE E 1 3.900 -3.564 1.637 1.00 0.00 C +HETATM 164 O12 PE E 1 4.391 -2.472 1.976 1.00 0.00 O +HETATM 165 O11 PE E 1 3.245 -4.300 2.582 1.00 0.00 O +HETATM 166 C1 PE E 1 2.596 -3.731 3.744 1.00 0.00 C +HETATM 167 HR PE E 1 2.415 -4.614 4.408 1.00 0.00 H +HETATM 168 HS PE E 1 3.314 -3.070 4.282 1.00 0.00 H +HETATM 169 C2 PE E 1 1.343 -2.995 3.432 1.00 0.00 C +HETATM 170 HX PE E 1 0.979 -2.581 4.325 1.00 0.00 H +HETATM 171 C3 PE E 1 0.246 -3.999 2.963 1.00 0.00 C +HETATM 172 HA PE E 1 0.598 -4.704 2.189 1.00 0.00 H +HETATM 173 HB PE E 1 -0.673 -3.527 2.561 1.00 0.00 H +HETATM 174 O31 PE E 1 -0.077 -4.780 4.109 1.00 0.00 O +HETATM 175 P31 PE E 1 -1.237 -4.214 5.059 1.00 0.00 P +HETATM 176 O32 PE E 1 -1.720 -5.482 5.946 1.00 0.00 O +HETATM 177 C31 PE E 1 -2.748 -6.358 5.472 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.553 -7.355 5.901 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.712 -6.428 4.359 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.098 -5.804 5.962 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.867 -6.162 5.233 1.00 0.00 H +HETATM 182 H2B PE E 1 -4.276 -6.211 6.994 1.00 0.00 H +HETATM 183 N31 PE E 1 -4.246 -4.271 6.126 1.00 0.00 N +HETATM 184 HN1A PE E 1 -3.524 -3.900 6.785 1.00 0.00 H +HETATM 185 HN1B PE E 1 -4.103 -3.837 5.224 1.00 0.00 H +HETATM 186 HN1C PE E 1 -5.135 -3.770 6.381 1.00 0.00 H +HETATM 187 O33 PE E 1 -2.426 -3.899 4.229 1.00 0.00 O +HETATM 188 O34 PE E 1 -0.626 -3.204 5.978 1.00 0.00 O +HETATM 189 O21 PE E 1 1.509 -2.056 2.381 1.00 0.00 O +HETATM 190 C21 PE E 1 2.074 -0.893 2.705 1.00 0.00 C +HETATM 191 O22 PE E 1 2.219 -0.537 3.862 1.00 0.00 O +TER 192 PE E 1 +HETATM 193 C118 ST F 1 5.486 -1.038 -2.121 1.00 0.00 C +HETATM 194 H18R ST F 1 6.428 -1.187 -2.702 1.00 0.00 H +HETATM 195 H18S ST F 1 4.886 -0.235 -2.567 1.00 0.00 H +HETATM 196 H18T ST F 1 4.846 -1.922 -2.290 1.00 0.00 H +HETATM 197 C117 ST F 1 5.790 -0.776 -0.678 1.00 0.00 C +HETATM 198 H17R ST F 1 6.827 -1.088 -0.446 1.00 0.00 H +HETATM 199 H17S ST F 1 5.077 -1.412 -0.137 1.00 0.00 H +HETATM 200 C116 ST F 1 5.517 0.561 -0.038 1.00 0.00 C +HETATM 201 H16R ST F 1 5.468 0.378 1.029 1.00 0.00 H +HETATM 202 H16S ST F 1 4.600 0.985 -0.318 1.00 0.00 H +HETATM 203 C115 ST F 1 6.526 1.615 -0.300 1.00 0.00 C +HETATM 204 H15R ST F 1 7.419 1.150 0.055 1.00 0.00 H +HETATM 205 H15S ST F 1 6.430 2.384 0.467 1.00 0.00 H +HETATM 206 C114 ST F 1 6.526 2.327 -1.690 1.00 0.00 C +HETATM 207 H14R ST F 1 6.923 1.599 -2.444 1.00 0.00 H +HETATM 208 H14S ST F 1 7.211 3.149 -1.615 1.00 0.00 H +HETATM 209 C113 ST F 1 5.178 2.781 -2.123 1.00 0.00 C +HETATM 210 H13R ST F 1 5.263 3.094 -3.131 1.00 0.00 H +HETATM 211 H13S ST F 1 4.510 1.891 -2.209 1.00 0.00 H +HETATM 212 C112 ST F 1 4.406 3.809 -1.257 1.00 0.00 C +HETATM 213 H12R ST F 1 5.085 4.470 -0.805 1.00 0.00 H +HETATM 214 H12S ST F 1 3.984 3.298 -0.443 1.00 0.00 H +HETATM 215 C111 ST F 1 3.556 4.787 -2.115 1.00 0.00 C +HETATM 216 H11R ST F 1 4.161 5.286 -2.888 1.00 0.00 H +HETATM 217 H11S ST F 1 3.264 5.630 -1.553 1.00 0.00 H +HETATM 218 C110 ST F 1 2.270 4.207 -2.775 1.00 0.00 C +HETATM 219 H10R ST F 1 2.434 3.652 -3.709 1.00 0.00 H +HETATM 220 H10S ST F 1 1.606 5.001 -3.080 1.00 0.00 H +HETATM 221 C19 ST F 1 1.502 3.224 -1.927 1.00 0.00 C +HETATM 222 H9R ST F 1 1.442 3.514 -0.915 1.00 0.00 H +HETATM 223 H9S ST F 1 2.100 2.330 -1.849 1.00 0.00 H +HETATM 224 C18 ST F 1 0.144 2.893 -2.476 1.00 0.00 C +HETATM 225 H8R ST F 1 0.051 3.016 -3.486 1.00 0.00 H +HETATM 226 H8S ST F 1 -0.520 3.635 -2.077 1.00 0.00 H +HETATM 227 C17 ST F 1 -0.271 1.490 -1.971 1.00 0.00 C +HETATM 228 H7R ST F 1 -1.325 1.470 -2.184 1.00 0.00 H +HETATM 229 H7S ST F 1 -0.264 1.471 -0.907 1.00 0.00 H +HETATM 230 C16 ST F 1 0.439 0.329 -2.703 1.00 0.00 C +HETATM 231 H6R ST F 1 0.847 0.659 -3.615 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.113 -0.487 -3.225 1.00 0.00 H +HETATM 233 C15 ST F 1 1.546 -0.354 -2.050 1.00 0.00 C +HETATM 234 H5R ST F 1 2.352 0.373 -2.086 1.00 0.00 H +HETATM 235 H5S ST F 1 1.891 -1.221 -2.733 1.00 0.00 H +HETATM 236 C14 ST F 1 1.275 -0.967 -0.612 1.00 0.00 C +HETATM 237 H4R ST F 1 1.876 -1.839 -0.484 1.00 0.00 H +HETATM 238 H4S ST F 1 0.279 -1.225 -0.562 1.00 0.00 H +HETATM 239 C13 ST F 1 1.450 0.056 0.496 1.00 0.00 C +HETATM 240 H3R ST F 1 0.581 0.229 1.133 1.00 0.00 H +HETATM 241 H3S ST F 1 1.563 1.089 0.145 1.00 0.00 H +HETATM 242 C12 ST F 1 2.602 -0.102 1.540 1.00 0.00 C +HETATM 243 H2R ST F 1 3.107 0.870 1.878 1.00 0.00 H +HETATM 244 H2S ST F 1 3.457 -0.658 1.102 1.00 0.00 H +TER 245 ST F 1 +ENDMDL +MODEL 5 +HETATM 1 H12T LAL A 1 -3.295 3.337 -2.699 1.00 0.00 H +HETATM 2 C112 LAL A 1 -4.377 3.499 -2.725 1.00 0.00 C +HETATM 3 H12R LAL A 1 -4.593 4.513 -2.631 1.00 0.00 H +HETATM 4 H12S LAL A 1 -4.830 2.979 -1.865 1.00 0.00 H +HETATM 5 C111 LAL A 1 -4.885 2.934 -4.007 1.00 0.00 C +HETATM 6 H11R LAL A 1 -4.552 3.555 -4.784 1.00 0.00 H +HETATM 7 H11S LAL A 1 -5.939 2.943 -4.021 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.192 1.587 -4.426 1.00 0.00 C +HETATM 9 H10R LAL A 1 -3.130 1.714 -4.207 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.198 1.437 -5.465 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.717 0.359 -3.750 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.756 0.366 -4.127 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.797 0.455 -2.641 1.00 0.00 H +HETATM 14 C18 LAL A 1 -4.030 -0.930 -4.121 1.00 0.00 C +HETATM 15 H8R LAL A 1 -4.265 -1.750 -3.427 1.00 0.00 H +HETATM 16 H8S LAL A 1 -4.279 -1.145 -5.147 1.00 0.00 H +HETATM 17 C17 LAL A 1 -2.520 -0.833 -3.918 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.354 -0.465 -2.885 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.070 -0.172 -4.692 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.867 -2.264 -3.943 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.129 -2.662 -4.922 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.709 -2.181 -3.787 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.261 -3.147 -2.771 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.308 -3.277 -2.682 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.013 -2.676 -1.845 1.00 0.00 H +HETATM 26 C14 LAL A 1 -1.522 -4.494 -2.792 1.00 0.00 C +HETATM 27 H4R LAL A 1 -1.647 -4.774 -3.780 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.545 -4.295 -2.622 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.081 -5.609 -1.864 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.025 -6.061 -2.217 1.00 0.00 H +HETATM 31 H3S LAL A 1 -1.265 -6.365 -2.049 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.097 -5.338 -0.346 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.688 -6.183 0.187 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.419 -4.407 -0.179 1.00 0.00 H +TER 35 LAL A 1 +HETATM 36 C11 PC B 1 -3.458 -4.998 0.211 1.00 0.00 C +HETATM 37 O12 PC B 1 -4.129 -5.717 0.860 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.871 -3.812 -0.240 1.00 0.00 O +HETATM 39 C1 PC B 1 -4.922 -3.182 0.538 1.00 0.00 C +HETATM 40 HR PC B 1 -5.279 -2.339 -0.093 1.00 0.00 H +HETATM 41 HS PC B 1 -5.812 -3.842 0.625 1.00 0.00 H +HETATM 42 C2 PC B 1 -4.418 -2.762 1.946 1.00 0.00 C +HETATM 43 HX PC B 1 -4.120 -3.615 2.487 1.00 0.00 H +HETATM 44 C3 PC B 1 -5.491 -2.031 2.869 1.00 0.00 C +HETATM 45 HA PC B 1 -6.257 -2.772 3.125 1.00 0.00 H +HETATM 46 HB PC B 1 -6.106 -1.285 2.334 1.00 0.00 H +HETATM 47 O31 PC B 1 -4.823 -1.504 4.052 1.00 0.00 O +HETATM 48 P31 PC B 1 -5.401 -0.330 4.927 1.00 0.00 P +HETATM 49 O32 PC B 1 -4.374 0.708 4.535 1.00 0.00 O +HETATM 50 C31 PC B 1 -3.820 1.556 5.479 1.00 0.00 C +HETATM 51 H1A PC B 1 -3.599 2.608 5.147 1.00 0.00 H +HETATM 52 H1B PC B 1 -4.514 1.652 6.289 1.00 0.00 H +HETATM 53 C32 PC B 1 -2.492 0.994 6.121 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.667 0.112 6.674 1.00 0.00 H +HETATM 55 H2B PC B 1 -2.073 1.777 6.808 1.00 0.00 H +HETATM 56 N31 PC B 1 -1.365 0.489 5.324 1.00 0.00 N +HETATM 57 C33 PC B 1 -0.362 0.010 6.301 1.00 0.00 C +HETATM 58 H3A PC B 1 0.580 -0.059 5.708 1.00 0.00 H +HETATM 59 H3B PC B 1 -0.317 0.553 7.229 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.616 -0.970 6.541 1.00 0.00 H +HETATM 61 C34 PC B 1 -1.657 -0.678 4.584 1.00 0.00 C +HETATM 62 H4A PC B 1 -0.817 -0.806 3.874 1.00 0.00 H +HETATM 63 H4B PC B 1 -2.523 -0.441 3.921 1.00 0.00 H +HETATM 64 H4C PC B 1 -1.817 -1.484 5.252 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.958 1.566 4.496 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.918 2.472 5.113 1.00 0.00 H +HETATM 67 H5B PC B 1 -1.704 1.659 3.690 1.00 0.00 H +HETATM 68 H5C PC B 1 -0.031 1.314 3.974 1.00 0.00 H +HETATM 69 O33 PC B 1 -6.740 0.083 4.490 1.00 0.00 O +HETATM 70 O34 PC B 1 -5.214 -0.692 6.375 1.00 0.00 O +HETATM 71 O21 PC B 1 -3.155 -1.992 1.829 1.00 0.00 O +HETATM 72 C21 PC B 1 -2.962 -0.717 1.605 1.00 0.00 C +HETATM 73 O22 PC B 1 -1.817 -0.231 1.800 1.00 0.00 O +TER 74 PC B 1 +HETATM 75 H14T MY C 1 3.301 1.455 7.356 1.00 0.00 H +HETATM 76 C114 MY C 1 3.404 2.018 6.392 1.00 0.00 C +HETATM 77 H14R MY C 1 3.725 1.352 5.620 1.00 0.00 H +HETATM 78 H14S MY C 1 4.252 2.755 6.494 1.00 0.00 H +HETATM 79 C113 MY C 1 2.198 2.816 6.032 1.00 0.00 C +HETATM 80 H13R MY C 1 1.961 3.438 6.920 1.00 0.00 H +HETATM 81 H13S MY C 1 1.313 2.246 5.743 1.00 0.00 H +HETATM 82 C112 MY C 1 2.527 3.860 4.926 1.00 0.00 C +HETATM 83 H12R MY C 1 3.358 4.502 5.076 1.00 0.00 H +HETATM 84 H12S MY C 1 1.665 4.584 4.994 1.00 0.00 H +HETATM 85 C111 MY C 1 2.616 3.266 3.509 1.00 0.00 C +HETATM 86 H11R MY C 1 1.914 2.461 3.257 1.00 0.00 H +HETATM 87 H11S MY C 1 3.609 2.754 3.335 1.00 0.00 H +HETATM 88 C110 MY C 1 2.496 4.312 2.367 1.00 0.00 C +HETATM 89 H10R MY C 1 2.641 3.724 1.501 1.00 0.00 H +HETATM 90 H10S MY C 1 3.400 4.963 2.391 1.00 0.00 H +HETATM 91 C19 MY C 1 1.261 5.088 2.167 1.00 0.00 C +HETATM 92 H9R MY C 1 1.300 5.454 1.120 1.00 0.00 H +HETATM 93 H9S MY C 1 1.361 6.045 2.790 1.00 0.00 H +HETATM 94 C18 MY C 1 0.010 4.304 2.612 1.00 0.00 C +HETATM 95 H8R MY C 1 -0.106 4.274 3.719 1.00 0.00 H +HETATM 96 H8S MY C 1 0.016 3.230 2.368 1.00 0.00 H +HETATM 97 C17 MY C 1 -1.216 5.032 2.165 1.00 0.00 C +HETATM 98 H7R MY C 1 -1.132 6.017 2.624 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.233 5.208 1.120 1.00 0.00 H +HETATM 100 C16 MY C 1 -2.574 4.449 2.623 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.188 5.294 2.837 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.389 4.019 3.554 1.00 0.00 H +HETATM 103 C15 MY C 1 -3.391 3.626 1.558 1.00 0.00 C +HETATM 104 H5R MY C 1 -3.544 4.266 0.658 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.373 3.571 1.972 1.00 0.00 H +HETATM 106 C14 MY C 1 -2.716 2.397 1.096 1.00 0.00 C +HETATM 107 H4R MY C 1 -1.963 2.685 0.369 1.00 0.00 H +HETATM 108 H4S MY C 1 -2.128 1.949 1.903 1.00 0.00 H +HETATM 109 C13 MY C 1 -3.642 1.387 0.370 1.00 0.00 C +HETATM 110 H3R MY C 1 -2.972 1.098 -0.512 1.00 0.00 H +HETATM 111 H3S MY C 1 -4.659 1.692 0.056 1.00 0.00 H +HETATM 112 C12 MY C 1 -4.111 0.135 1.143 1.00 0.00 C +HETATM 113 H2R MY C 1 -4.691 0.451 2.007 1.00 0.00 H +HETATM 114 H2S MY C 1 -4.890 -0.370 0.559 1.00 0.00 H +TER 115 MY C 1 +HETATM 116 C116 PA D 1 -1.120 -0.941 -7.374 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.137 -1.336 -6.383 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.789 -1.671 -8.120 1.00 0.00 H +HETATM 119 H16T PA D 1 -2.148 -0.625 -7.592 1.00 0.00 H +HETATM 120 C115 PA D 1 -0.136 0.238 -7.505 1.00 0.00 C +HETATM 121 H15R PA D 1 -0.352 0.764 -8.415 1.00 0.00 H +HETATM 122 H15S PA D 1 0.805 -0.211 -7.431 1.00 0.00 H +HETATM 123 C114 PA D 1 -0.386 1.177 -6.333 1.00 0.00 C +HETATM 124 H14R PA D 1 -0.271 0.703 -5.377 1.00 0.00 H +HETATM 125 H14S PA D 1 -1.374 1.587 -6.358 1.00 0.00 H +HETATM 126 C113 PA D 1 0.528 2.378 -6.485 1.00 0.00 C +HETATM 127 H13R PA D 1 0.157 3.081 -5.857 1.00 0.00 H +HETATM 128 H13S PA D 1 0.565 2.837 -7.545 1.00 0.00 H +HETATM 129 C112 PA D 1 1.844 2.303 -5.750 1.00 0.00 C +HETATM 130 H12R PA D 1 1.658 2.489 -4.690 1.00 0.00 H +HETATM 131 H12S PA D 1 2.438 3.179 -6.046 1.00 0.00 H +HETATM 132 C111 PA D 1 2.841 1.180 -5.859 1.00 0.00 C +HETATM 133 H11R PA D 1 3.833 1.486 -5.526 1.00 0.00 H +HETATM 134 H11S PA D 1 3.052 0.924 -6.906 1.00 0.00 H +HETATM 135 C110 PA D 1 2.479 -0.165 -5.185 1.00 0.00 C +HETATM 136 H10R PA D 1 1.509 -0.443 -5.426 1.00 0.00 H +HETATM 137 H10S PA D 1 2.374 0.026 -4.126 1.00 0.00 H +HETATM 138 C19 PA D 1 3.580 -1.246 -5.495 1.00 0.00 C +HETATM 139 H9R PA D 1 4.564 -0.826 -5.204 1.00 0.00 H +HETATM 140 H9S PA D 1 3.541 -1.545 -6.530 1.00 0.00 H +HETATM 141 C18 PA D 1 3.539 -2.518 -4.684 1.00 0.00 C +HETATM 142 H8R PA D 1 3.740 -2.271 -3.643 1.00 0.00 H +HETATM 143 H8S PA D 1 4.439 -3.055 -4.943 1.00 0.00 H +HETATM 144 C17 PA D 1 2.297 -3.305 -4.725 1.00 0.00 C +HETATM 145 H7R PA D 1 1.941 -3.506 -5.730 1.00 0.00 H +HETATM 146 H7S PA D 1 1.566 -2.717 -4.364 1.00 0.00 H +HETATM 147 C16 PA D 1 2.316 -4.571 -3.800 1.00 0.00 C +HETATM 148 H6R PA D 1 3.155 -5.158 -3.964 1.00 0.00 H +HETATM 149 H6S PA D 1 1.334 -5.015 -4.076 1.00 0.00 H +HETATM 150 C15 PA D 1 2.308 -4.179 -2.305 1.00 0.00 C +HETATM 151 H5R PA D 1 1.385 -3.632 -2.201 1.00 0.00 H +HETATM 152 H5S PA D 1 3.092 -3.474 -2.218 1.00 0.00 H +HETATM 153 C14 PA D 1 2.381 -5.386 -1.368 1.00 0.00 C +HETATM 154 H4R PA D 1 3.268 -6.056 -1.608 1.00 0.00 H +HETATM 155 H4S PA D 1 1.432 -5.958 -1.452 1.00 0.00 H +HETATM 156 C13 PA D 1 2.531 -4.929 0.082 1.00 0.00 C +HETATM 157 H3R PA D 1 2.480 -5.896 0.649 1.00 0.00 H +HETATM 158 H3S PA D 1 1.708 -4.391 0.509 1.00 0.00 H +HETATM 159 C12 PA D 1 3.855 -4.236 0.433 1.00 0.00 C +HETATM 160 H2R PA D 1 4.708 -4.868 0.211 1.00 0.00 H +HETATM 161 H2S PA D 1 3.932 -3.366 -0.173 1.00 0.00 H +TER 162 PA D 1 +HETATM 163 C11 PE E 1 3.937 -3.970 1.960 1.00 0.00 C +HETATM 164 O12 PE E 1 4.434 -2.940 2.371 1.00 0.00 O +HETATM 165 O11 PE E 1 3.342 -4.824 2.748 1.00 0.00 O +HETATM 166 C1 PE E 1 2.737 -4.382 3.971 1.00 0.00 C +HETATM 167 HR PE E 1 2.549 -5.323 4.509 1.00 0.00 H +HETATM 168 HS PE E 1 3.417 -3.792 4.632 1.00 0.00 H +HETATM 169 C2 PE E 1 1.456 -3.519 3.655 1.00 0.00 C +HETATM 170 HX PE E 1 1.091 -3.147 4.646 1.00 0.00 H +HETATM 171 C3 PE E 1 0.345 -4.339 3.074 1.00 0.00 C +HETATM 172 HA PE E 1 0.603 -5.144 2.376 1.00 0.00 H +HETATM 173 HB PE E 1 -0.296 -3.701 2.545 1.00 0.00 H +HETATM 174 O31 PE E 1 -0.406 -5.009 4.173 1.00 0.00 O +HETATM 175 P31 PE E 1 -1.424 -4.203 5.134 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.151 -5.342 6.035 1.00 0.00 O +HETATM 177 C31 PE E 1 -3.538 -5.421 6.100 1.00 0.00 C +HETATM 178 H1A PE E 1 -3.806 -6.359 6.571 1.00 0.00 H +HETATM 179 H1B PE E 1 -3.895 -5.389 5.065 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.269 -4.223 6.883 1.00 0.00 C +HETATM 181 H2A PE E 1 -5.350 -4.385 6.757 1.00 0.00 H +HETATM 182 H2B PE E 1 -3.946 -4.207 7.947 1.00 0.00 H +HETATM 183 N31 PE E 1 -3.968 -2.863 6.375 1.00 0.00 N +HETATM 184 HN1A PE E 1 -2.963 -2.624 6.643 1.00 0.00 H +HETATM 185 HN1B PE E 1 -4.003 -2.830 5.325 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.641 -2.167 6.759 1.00 0.00 H +HETATM 187 O33 PE E 1 -2.458 -3.694 4.218 1.00 0.00 O +HETATM 188 O34 PE E 1 -0.818 -3.258 6.078 1.00 0.00 O +HETATM 189 O21 PE E 1 1.756 -2.525 2.700 1.00 0.00 O +HETATM 190 C21 PE E 1 2.173 -1.287 3.115 1.00 0.00 C +HETATM 191 O22 PE E 1 2.051 -0.945 4.268 1.00 0.00 O +TER 192 PE E 1 +HETATM 193 C118 ST F 1 5.748 -0.223 -2.496 1.00 0.00 C +HETATM 194 H18R ST F 1 5.636 0.388 -3.353 1.00 0.00 H +HETATM 195 H18S ST F 1 4.804 -0.823 -2.389 1.00 0.00 H +HETATM 196 H18T ST F 1 6.538 -0.953 -2.804 1.00 0.00 H +HETATM 197 C117 ST F 1 6.093 0.304 -1.096 1.00 0.00 C +HETATM 198 H17R ST F 1 7.161 0.643 -1.082 1.00 0.00 H +HETATM 199 H17S ST F 1 6.051 -0.583 -0.419 1.00 0.00 H +HETATM 200 C116 ST F 1 5.223 1.495 -0.600 1.00 0.00 C +HETATM 201 H16R ST F 1 4.749 1.112 0.221 1.00 0.00 H +HETATM 202 H16S ST F 1 4.349 1.573 -1.241 1.00 0.00 H +HETATM 203 C115 ST F 1 5.925 2.788 -0.306 1.00 0.00 C +HETATM 204 H15R ST F 1 6.933 2.523 0.121 1.00 0.00 H +HETATM 205 H15S ST F 1 5.511 3.454 0.473 1.00 0.00 H +HETATM 206 C114 ST F 1 6.221 3.596 -1.539 1.00 0.00 C +HETATM 207 H14R ST F 1 6.840 3.048 -2.214 1.00 0.00 H +HETATM 208 H14S ST F 1 6.871 4.456 -1.340 1.00 0.00 H +HETATM 209 C113 ST F 1 4.961 4.238 -2.237 1.00 0.00 C +HETATM 210 H13R ST F 1 5.250 4.957 -3.011 1.00 0.00 H +HETATM 211 H13S ST F 1 4.394 3.423 -2.696 1.00 0.00 H +HETATM 212 C112 ST F 1 3.969 5.056 -1.325 1.00 0.00 C +HETATM 213 H12R ST F 1 4.555 5.877 -0.894 1.00 0.00 H +HETATM 214 H12S ST F 1 3.719 4.426 -0.437 1.00 0.00 H +HETATM 215 C111 ST F 1 2.667 5.381 -1.994 1.00 0.00 C +HETATM 216 H11R ST F 1 2.816 6.098 -2.786 1.00 0.00 H +HETATM 217 H11S ST F 1 2.088 5.897 -1.233 1.00 0.00 H +HETATM 218 C110 ST F 1 1.780 4.295 -2.529 1.00 0.00 C +HETATM 219 H10R ST F 1 2.305 3.944 -3.439 1.00 0.00 H +HETATM 220 H10S ST F 1 0.908 4.673 -2.993 1.00 0.00 H +HETATM 221 C19 ST F 1 1.423 3.124 -1.568 1.00 0.00 C +HETATM 222 H9R ST F 1 1.186 3.694 -0.613 1.00 0.00 H +HETATM 223 H9S ST F 1 2.272 2.515 -1.388 1.00 0.00 H +HETATM 224 C18 ST F 1 0.097 2.341 -2.020 1.00 0.00 C +HETATM 225 H8R ST F 1 0.189 2.309 -3.121 1.00 0.00 H +HETATM 226 H8S ST F 1 -0.650 3.010 -1.780 1.00 0.00 H +HETATM 227 C17 ST F 1 -0.244 1.014 -1.346 1.00 0.00 C +HETATM 228 H7R ST F 1 -1.300 0.760 -1.343 1.00 0.00 H +HETATM 229 H7S ST F 1 -0.035 1.129 -0.300 1.00 0.00 H +HETATM 230 C16 ST F 1 0.542 -0.214 -1.909 1.00 0.00 C +HETATM 231 H6R ST F 1 0.459 -0.191 -2.985 1.00 0.00 H +HETATM 232 H6S ST F 1 0.148 -1.211 -1.618 1.00 0.00 H +HETATM 233 C15 ST F 1 2.049 -0.380 -1.527 1.00 0.00 C +HETATM 234 H5R ST F 1 2.566 0.639 -1.773 1.00 0.00 H +HETATM 235 H5S ST F 1 2.455 -1.124 -2.172 1.00 0.00 H +HETATM 236 C14 ST F 1 2.445 -0.862 -0.176 1.00 0.00 C +HETATM 237 H4R ST F 1 3.517 -0.995 -0.117 1.00 0.00 H +HETATM 238 H4S ST F 1 2.123 -1.943 0.019 1.00 0.00 H +HETATM 239 C13 ST F 1 1.904 -0.054 0.912 1.00 0.00 C +HETATM 240 H3R ST F 1 0.870 -0.185 1.134 1.00 0.00 H +HETATM 241 H3S ST F 1 1.948 0.970 0.520 1.00 0.00 H +HETATM 242 C12 ST F 1 2.715 -0.210 2.166 1.00 0.00 C +HETATM 243 H2R ST F 1 2.882 0.760 2.707 1.00 0.00 H +HETATM 244 H2S ST F 1 3.729 -0.399 1.915 1.00 0.00 H +TER 245 ST F 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 4 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 36 +CONECT 33 32 +CONECT 34 32 +CONECT 36 32 37 38 +CONECT 37 36 +CONECT 38 36 39 +CONECT 39 38 40 41 42 +CONECT 40 39 +CONECT 41 39 +CONECT 42 39 43 44 71 +CONECT 43 42 +CONECT 44 42 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 +CONECT 48 47 49 69 70 +CONECT 49 48 50 +CONECT 50 49 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 54 55 56 +CONECT 54 53 +CONECT 55 53 +CONECT 56 53 57 61 65 +CONECT 57 56 58 59 60 +CONECT 58 57 +CONECT 59 57 +CONECT 60 57 +CONECT 61 56 62 63 64 +CONECT 62 61 +CONECT 63 61 +CONECT 64 61 +CONECT 65 56 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 +CONECT 69 48 +CONECT 70 48 +CONECT 71 42 72 +CONECT 72 71 73 112 +CONECT 73 72 +CONECT 75 76 +CONECT 76 75 77 78 79 +CONECT 77 76 +CONECT 78 76 +CONECT 79 76 80 81 82 +CONECT 80 79 +CONECT 81 79 +CONECT 82 79 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 86 87 88 +CONECT 86 85 +CONECT 87 85 +CONECT 88 85 89 90 91 +CONECT 89 88 +CONECT 90 88 +CONECT 91 88 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 100 104 105 106 +CONECT 104 103 +CONECT 105 103 +CONECT 106 103 107 108 109 +CONECT 107 106 +CONECT 108 106 +CONECT 109 106 110 111 112 +CONECT 110 109 +CONECT 111 109 +CONECT 112 72 109 113 114 +CONECT 113 112 +CONECT 114 112 +CONECT 116 117 118 119 120 +CONECT 117 116 +CONECT 118 116 +CONECT 119 116 +CONECT 120 116 121 122 123 +CONECT 121 120 +CONECT 122 120 +CONECT 123 120 124 125 126 +CONECT 124 123 +CONECT 125 123 +CONECT 126 123 127 128 129 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 134 135 +CONECT 133 132 +CONECT 134 132 +CONECT 135 132 136 137 138 +CONECT 136 135 +CONECT 137 135 +CONECT 138 135 139 140 141 +CONECT 139 138 +CONECT 140 138 +CONECT 141 138 142 143 144 +CONECT 142 141 +CONECT 143 141 +CONECT 144 141 145 146 147 +CONECT 145 144 +CONECT 146 144 +CONECT 147 144 148 149 150 +CONECT 148 147 +CONECT 149 147 +CONECT 150 147 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 163 +CONECT 160 159 +CONECT 161 159 +CONECT 163 159 164 165 +CONECT 164 163 +CONECT 165 163 166 +CONECT 166 165 167 168 169 +CONECT 167 166 +CONECT 168 166 +CONECT 169 166 170 171 189 +CONECT 170 169 +CONECT 171 169 172 173 174 +CONECT 172 171 +CONECT 173 171 +CONECT 174 171 175 +CONECT 175 174 176 187 188 +CONECT 176 175 177 +CONECT 177 176 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 177 181 182 183 +CONECT 181 180 +CONECT 182 180 +CONECT 183 180 184 185 186 +CONECT 184 183 +CONECT 185 183 +CONECT 186 183 +CONECT 187 175 +CONECT 188 175 +CONECT 189 169 190 +CONECT 190 189 191 242 +CONECT 191 190 +CONECT 193 194 195 196 197 +CONECT 194 193 +CONECT 195 193 +CONECT 196 193 +CONECT 197 193 198 199 200 +CONECT 198 197 +CONECT 199 197 +CONECT 200 197 201 202 203 +CONECT 201 200 +CONECT 202 200 +CONECT 203 200 204 205 206 +CONECT 204 203 +CONECT 205 203 +CONECT 206 203 207 208 209 +CONECT 207 206 +CONECT 208 206 +CONECT 209 206 210 211 212 +CONECT 210 209 +CONECT 211 209 +CONECT 212 209 213 214 215 +CONECT 213 212 +CONECT 214 212 +CONECT 215 212 216 217 218 +CONECT 216 215 +CONECT 217 215 +CONECT 218 215 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 224 +CONECT 222 221 +CONECT 223 221 +CONECT 224 221 225 226 227 +CONECT 225 224 +CONECT 226 224 +CONECT 227 224 228 229 230 +CONECT 228 227 +CONECT 229 227 +CONECT 230 227 231 232 233 +CONECT 231 230 +CONECT 232 230 +CONECT 233 230 234 235 236 +CONECT 234 233 +CONECT 235 233 +CONECT 236 233 237 238 239 +CONECT 237 236 +CONECT 238 236 +CONECT 239 236 240 241 242 +CONECT 240 239 +CONECT 241 239 +CONECT 242 190 239 243 244 +CONECT 243 242 +CONECT 244 242 +END diff --git a/amber/test/cases/lipid.03/test.0.leap b/amber/test/cases/lipid.03/test.0.leap new file mode 100644 index 00000000..4bb1726b --- /dev/null +++ b/amber/test/cases/lipid.03/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { OL PH- AR } +chain_2 = sequence { DHA PS LAL } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.03/test.1.leap b/amber/test/cases/lipid.03/test.1.leap new file mode 100644 index 00000000..d1a53b10 --- /dev/null +++ b/amber/test/cases/lipid.03/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.lipid21 +chain_1 = sequence { OL PH- AR } +chain_2 = sequence { DHA PS LAL } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.03/test.json b/amber/test/cases/lipid.03/test.json new file mode 100644 index 00000000..97a49399 --- /dev/null +++ b/amber/test/cases/lipid.03/test.json @@ -0,0 +1,18 @@ +[ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.03/test.pdb b/amber/test/cases/lipid.03/test.pdb new file mode 100644 index 00000000..96e6bed4 --- /dev/null +++ b/amber/test/cases/lipid.03/test.pdb @@ -0,0 +1,1464 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 C12 OL A 1 -4.987 3.484 -0.586 1.00 0.00 C +HETATM 2 H2R OL A 1 -5.705 4.225 -0.529 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.587 3.387 0.503 1.00 0.00 H +HETATM 4 C13 OL A 1 -5.788 2.332 -0.366 1.00 0.00 C +HETATM 5 H3R OL A 1 -5.321 1.404 -0.333 1.00 0.00 H +HETATM 6 H3S OL A 1 -6.204 2.377 0.581 1.00 0.00 H +HETATM 7 C14 OL A 1 -6.890 2.055 -1.406 1.00 0.00 C +HETATM 8 H4R OL A 1 -7.679 1.288 -0.775 1.00 0.00 H +HETATM 9 H4S OL A 1 -7.436 2.971 -1.400 1.00 0.00 H +HETATM 10 C15 OL A 1 -6.586 1.558 -2.706 1.00 0.00 C +HETATM 11 H5R OL A 1 -5.868 2.195 -3.091 1.00 0.00 H +HETATM 12 H5S OL A 1 -7.419 1.673 -3.418 1.00 0.00 H +HETATM 13 C16 OL A 1 -5.943 0.169 -2.796 1.00 0.00 C +HETATM 14 H6R OL A 1 -5.499 0.022 -3.829 1.00 0.00 H +HETATM 15 H6S OL A 1 -4.985 0.324 -2.232 1.00 0.00 H +HETATM 16 C17 OL A 1 -6.702 -1.023 -2.430 1.00 0.00 C +HETATM 17 H7R OL A 1 -7.183 -0.867 -1.469 1.00 0.00 H +HETATM 18 H7S OL A 1 -7.505 -1.326 -3.116 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.910 -2.278 -2.422 1.00 0.00 C +HETATM 20 H8R OL A 1 -5.533 -2.776 -3.338 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.875 -2.100 -2.106 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.711 -3.228 -1.573 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.253 -3.983 -2.238 1.00 0.00 H +HETATM 24 C110 OL A 1 -6.713 -3.167 -0.212 1.00 0.00 C +HETATM 25 H10R OL A 1 -7.193 -3.949 0.257 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.951 -2.257 0.602 1.00 0.00 C +HETATM 27 H11R OL A 1 -4.953 -2.591 0.969 1.00 0.00 H +HETATM 28 H11S OL A 1 -5.554 -1.391 -0.005 1.00 0.00 H +HETATM 29 C112 OL A 1 -6.746 -1.559 1.715 1.00 0.00 C +HETATM 30 H12R OL A 1 -7.736 -1.267 1.361 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.910 -2.416 2.382 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.960 -0.436 2.331 1.00 0.00 C +HETATM 33 H13R OL A 1 -5.106 -0.937 2.718 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.548 0.186 1.561 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.945 0.181 3.359 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.987 0.317 3.263 1.00 0.00 H +HETATM 37 H14S OL A 1 -6.726 -0.224 4.181 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.467 1.649 3.633 1.00 0.00 C +HETATM 39 H15R OL A 1 -6.082 1.977 2.762 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.233 2.496 3.681 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.225 1.846 4.463 1.00 0.00 C +HETATM 42 H16R OL A 1 -5.402 1.392 5.427 1.00 0.00 H +HETATM 43 H16S OL A 1 -4.428 1.198 4.378 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.585 3.327 4.565 1.00 0.00 C +HETATM 45 H17R OL A 1 -4.055 3.290 5.386 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.140 3.450 3.398 1.00 0.00 H +HETATM 47 C118 OL A 1 -5.519 4.495 4.981 1.00 0.00 C +HETATM 48 H18R OL A 1 -4.887 5.440 5.142 1.00 0.00 H +HETATM 49 H18S OL A 1 -5.940 4.116 5.914 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.300 4.658 4.305 1.00 0.00 H +TER 51 OL A 1 +HETATM 52 C11 PH- B 1 -4.089 3.740 -1.913 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.261 4.756 -2.634 1.00 0.00 O +HETATM 54 O11 PH- B 1 -3.539 2.520 -2.399 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.041 2.492 -3.728 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.653 3.441 -4.247 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.062 2.404 -4.471 1.00 0.00 H +HETATM 58 C2 PH- B 1 -1.672 1.431 -3.665 1.00 0.00 C +HETATM 59 HX PH- B 1 -2.179 0.794 -3.130 1.00 0.00 H +HETATM 60 C3 PH- B 1 -1.062 0.975 -4.999 1.00 0.00 C +HETATM 61 HA PH- B 1 0.113 1.011 -4.940 1.00 0.00 H +HETATM 62 HB PH- B 1 -1.544 1.643 -5.707 1.00 0.00 H +HETATM 63 O31 PH- B 1 -1.236 -0.506 -5.266 1.00 0.00 O +HETATM 64 P31 PH- B 1 -2.700 -1.062 -5.619 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.281 -1.469 -4.319 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.132 -2.430 -4.623 1.00 0.00 H +HETATM 67 O33 PH- B 1 -3.541 -0.010 -6.174 1.00 0.00 O +HETATM 68 O34 PH- B 1 -2.720 -2.415 -6.158 1.00 0.00 O +HETATM 69 O21 PH- B 1 -0.716 1.789 -2.652 1.00 0.00 O +HETATM 70 C21 PH- B 1 0.118 2.768 -2.971 1.00 0.00 C +HETATM 71 O22 PH- B 1 -0.150 3.826 -3.618 1.00 0.00 O +TER 72 PH- B 1 +HETATM 73 C116 AR C 1 -2.406 -1.536 3.873 1.00 0.00 C +HETATM 74 H16R AR C 1 -3.454 -2.023 3.529 1.00 0.00 H +HETATM 75 H16S AR C 1 -2.437 -0.379 4.047 1.00 0.00 H +HETATM 76 C115 AR C 1 -2.127 -2.263 5.128 1.00 0.00 C +HETATM 77 H15R AR C 1 -1.734 -3.281 5.018 1.00 0.00 H +HETATM 78 C114 AR C 1 -2.017 -1.571 6.331 1.00 0.00 C +HETATM 79 H14R AR C 1 -1.481 -2.024 7.174 1.00 0.00 H +HETATM 80 C113 AR C 1 -2.402 -0.162 6.594 1.00 0.00 C +HETATM 81 H13R AR C 1 -3.025 0.044 7.507 1.00 0.00 H +HETATM 82 H13S AR C 1 -3.070 0.288 5.940 1.00 0.00 H +HETATM 83 C112 AR C 1 -1.139 0.811 6.906 1.00 0.00 C +HETATM 84 H12R AR C 1 -0.954 0.501 7.904 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.684 1.739 6.117 1.00 0.00 C +HETATM 86 H11R AR C 1 0.153 2.230 6.482 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.058 2.081 4.652 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.111 1.625 4.522 1.00 0.00 H +HETATM 89 H10S AR C 1 -0.498 1.451 3.964 1.00 0.00 H +HETATM 90 C19 AR C 1 -1.135 3.540 4.423 1.00 0.00 C +HETATM 91 H9R AR C 1 -1.473 4.282 5.423 1.00 0.00 H +HETATM 92 C18 AR C 1 -1.007 4.162 3.158 1.00 0.00 C +HETATM 93 H8R AR C 1 -1.160 5.110 2.971 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.501 3.368 1.920 1.00 0.00 C +HETATM 95 H7R AR C 1 -0.983 2.435 1.880 1.00 0.00 H +HETATM 96 H7S AR C 1 0.554 3.346 1.753 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.325 4.018 0.866 1.00 0.00 C +HETATM 98 H6R AR C 1 -2.524 4.087 1.108 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.878 4.477 -0.309 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.540 5.121 -0.931 1.00 0.00 H +HETATM 101 C14 AR C 1 0.646 4.667 -0.455 1.00 0.00 C +HETATM 102 H4R AR C 1 1.418 5.121 0.205 1.00 0.00 H +HETATM 103 H4S AR C 1 0.907 5.359 -1.144 1.00 0.00 H +HETATM 104 C13 AR C 1 1.249 3.131 -0.881 1.00 0.00 C +HETATM 105 H3R AR C 1 0.714 2.259 -0.452 1.00 0.00 H +HETATM 106 H3S AR C 1 2.041 2.967 -0.357 1.00 0.00 H +HETATM 107 C12 AR C 1 1.415 2.887 -2.322 1.00 0.00 C +HETATM 108 H2R AR C 1 1.875 3.655 -2.897 1.00 0.00 H +HETATM 109 H2S AR C 1 1.824 1.821 -2.202 1.00 0.00 H +HETATM 110 C117 AR C 1 -1.001 -1.673 3.107 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.235 -1.095 3.670 1.00 0.00 H +HETATM 112 H17S AR C 1 -0.605 -2.654 2.741 1.00 0.00 H +HETATM 113 C118 AR C 1 -1.161 -0.708 1.811 1.00 0.00 C +HETATM 114 H18R AR C 1 -1.048 0.293 2.123 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.342 -1.039 0.994 1.00 0.00 H +HETATM 116 C119 AR C 1 -2.560 -0.676 1.169 1.00 0.00 C +HETATM 117 H19R AR C 1 -3.042 -1.586 0.931 1.00 0.00 H +HETATM 118 H19S AR C 1 -3.355 -0.168 1.807 1.00 0.00 H +HETATM 119 C120 AR C 1 -2.471 0.154 -0.065 1.00 0.00 C +HETATM 120 H20R AR C 1 -3.366 0.288 -0.724 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.852 -0.173 -0.850 1.00 0.00 H +HETATM 122 H20T AR C 1 -2.325 1.166 0.307 1.00 0.00 H +TER 123 AR C 1 +HETATM 124 C116 DHA D 1 1.731 -4.632 0.826 1.00 0.00 C +HETATM 125 H16R DHA D 1 2.491 -3.893 0.379 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.278 -6.013 0.633 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.290 -6.581 1.590 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.285 -6.021 0.822 1.00 0.00 H +HETATM 129 C114 DHA D 1 1.694 -6.813 -0.602 1.00 0.00 C +HETATM 130 H14R DHA D 1 1.494 -7.839 -0.291 1.00 0.00 H +HETATM 131 C113 DHA D 1 1.436 -6.353 -1.737 1.00 0.00 C +HETATM 132 H13R DHA D 1 0.443 -6.848 -2.284 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.884 -5.128 -2.249 1.00 0.00 C +HETATM 134 H12R DHA D 1 2.133 -5.321 -3.297 1.00 0.00 H +HETATM 135 H12S DHA D 1 2.716 -4.477 -1.810 1.00 0.00 H +HETATM 136 C111 DHA D 1 0.640 -4.184 -2.217 1.00 0.00 C +HETATM 137 H11R DHA D 1 0.130 -4.042 -1.269 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.187 -3.514 -3.226 1.00 0.00 C +HETATM 139 H10R DHA D 1 -0.617 -2.914 -2.932 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.689 -3.446 -4.686 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.150 -3.438 -5.424 1.00 0.00 H +HETATM 142 H9S DHA D 1 1.291 -4.335 -5.016 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.602 -2.209 -4.749 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.452 -1.175 -4.327 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.865 -2.220 -5.221 1.00 0.00 C +HETATM 146 H7R DHA D 1 3.483 -1.269 -5.154 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.572 -3.434 -5.855 1.00 0.00 C +HETATM 148 H6R DHA D 1 2.925 -4.314 -6.166 1.00 0.00 H +HETATM 149 H6S DHA D 1 3.999 -2.758 -6.689 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.530 -4.007 -4.950 1.00 0.00 C +HETATM 151 H5R DHA D 1 5.166 -3.210 -4.563 1.00 0.00 H +HETATM 152 C14 DHA D 1 4.549 -5.015 -4.154 1.00 0.00 C +HETATM 153 H4R DHA D 1 3.735 -5.869 -4.555 1.00 0.00 H +HETATM 154 C13 DHA D 1 5.500 -5.335 -3.090 1.00 0.00 C +HETATM 155 H3R DHA D 1 6.047 -6.103 -3.553 1.00 0.00 H +HETATM 156 H3S DHA D 1 5.188 -5.933 -2.340 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.389 -4.313 -2.494 1.00 0.00 C +HETATM 158 H2R DHA D 1 7.234 -4.120 -3.126 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.763 -4.080 -1.595 1.00 0.00 H +HETATM 160 C117 DHA D 1 0.534 -4.367 1.417 1.00 0.00 C +HETATM 161 H17R DHA D 1 0.375 -3.236 1.292 1.00 0.00 H +HETATM 162 C118 DHA D 1 -0.538 -5.315 1.887 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.120 -5.864 2.519 1.00 0.00 H +HETATM 164 H18S DHA D 1 -0.982 -5.081 2.846 1.00 0.00 H +HETATM 165 C119 DHA D 1 -1.159 -6.211 0.917 1.00 0.00 C +HETATM 166 H19R DHA D 1 -0.888 -7.118 0.389 1.00 0.00 H +HETATM 167 C120 DHA D 1 -2.423 -5.820 0.345 1.00 0.00 C +HETATM 168 H20R DHA D 1 -2.965 -6.562 -0.212 1.00 0.00 H +HETATM 169 C121 DHA D 1 -3.025 -4.593 0.409 1.00 0.00 C +HETATM 170 H21R DHA D 1 -4.061 -4.638 0.395 1.00 0.00 H +HETATM 171 H21S DHA D 1 -3.268 -4.087 1.245 1.00 0.00 H +HETATM 172 C122 DHA D 1 -2.652 -3.497 -0.686 1.00 0.00 C +HETATM 173 H22R DHA D 1 -3.439 -2.710 -0.737 1.00 0.00 H +HETATM 174 H22S DHA D 1 -2.661 -4.225 -1.478 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.679 -3.254 -0.653 1.00 0.00 H +TER 176 DHA D 1 +HETATM 177 C11 PS E 1 5.627 -3.014 -2.399 1.00 0.00 C +HETATM 178 O12 PS E 1 5.931 -2.018 -3.035 1.00 0.00 O +HETATM 179 O11 PS E 1 4.566 -3.244 -1.572 1.00 0.00 O +HETATM 180 C1 PS E 1 3.435 -2.058 -1.567 1.00 0.00 C +HETATM 181 HR PS E 1 2.784 -2.427 -0.839 1.00 0.00 H +HETATM 182 HS PS E 1 2.784 -1.820 -2.481 1.00 0.00 H +HETATM 183 C2 PS E 1 3.865 -0.747 -0.740 1.00 0.00 C +HETATM 184 HX PS E 1 2.838 -0.364 -0.457 1.00 0.00 H +HETATM 185 C3 PS E 1 4.504 -1.213 0.500 1.00 0.00 C +HETATM 186 HA PS E 1 5.602 -1.136 0.442 1.00 0.00 H +HETATM 187 HB PS E 1 4.500 -2.343 0.876 1.00 0.00 H +HETATM 188 O31 PS E 1 4.359 -0.373 1.747 1.00 0.00 O +HETATM 189 P31 PS E 1 2.853 -0.095 2.374 1.00 0.00 P +HETATM 190 O32 PS E 1 3.176 -0.065 4.013 1.00 0.00 O +HETATM 191 C31 PS E 1 3.649 1.120 4.688 1.00 0.00 C +HETATM 192 H1A PS E 1 4.305 1.694 3.895 1.00 0.00 H +HETATM 193 H1B PS E 1 4.238 0.968 5.542 1.00 0.00 H +HETATM 194 C32 PS E 1 2.674 2.037 5.157 1.00 0.00 C +HETATM 195 H2A PS E 1 1.970 1.424 5.589 1.00 0.00 H +HETATM 196 N31 PS E 1 2.081 2.707 4.048 1.00 0.00 N +HETATM 197 HN1A PS E 1 1.175 3.141 4.254 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.764 3.573 3.804 1.00 0.00 H +HETATM 199 HN1C PS E 1 1.835 2.050 3.315 1.00 0.00 H +HETATM 200 C33 PS E 1 3.300 3.069 6.186 1.00 0.00 C +HETATM 201 O33 PS E 1 2.112 -1.253 1.913 1.00 0.00 O +HETATM 202 O34 PS E 1 2.367 1.246 1.943 1.00 0.00 O +HETATM 203 O21 PS E 1 4.926 0.132 -1.395 1.00 0.00 O +HETATM 204 C21 PS E 1 4.612 0.575 -2.624 1.00 0.00 C +HETATM 205 O22 PS E 1 3.555 0.496 -3.260 1.00 0.00 O +HETATM 206 O35 PS E 1 3.750 4.057 5.709 1.00 0.00 O +HETATM 207 O36 PS E 1 3.159 2.721 7.330 1.00 0.00 O +TER 208 PS E 1 +HETATM 209 H12T LAL F 1 8.431 1.070 0.839 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.017 -0.012 1.034 1.00 0.00 C +HETATM 211 H12R LAL F 1 8.936 -0.736 0.620 1.00 0.00 H +HETATM 212 H12S LAL F 1 7.248 -0.433 0.361 1.00 0.00 H +HETATM 213 C111 LAL F 1 7.813 0.316 2.502 1.00 0.00 C +HETATM 214 H11R LAL F 1 8.697 0.042 2.972 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.055 -0.437 2.815 1.00 0.00 H +HETATM 216 C110 LAL F 1 7.402 1.766 2.794 1.00 0.00 C +HETATM 217 H10R LAL F 1 8.325 2.345 3.261 1.00 0.00 H +HETATM 218 H10S LAL F 1 6.582 1.660 3.397 1.00 0.00 H +HETATM 219 C19 LAL F 1 6.575 2.550 1.871 1.00 0.00 C +HETATM 220 H9R LAL F 1 5.728 1.829 1.717 1.00 0.00 H +HETATM 221 H9S LAL F 1 6.954 2.912 1.013 1.00 0.00 H +HETATM 222 C18 LAL F 1 5.868 3.833 2.448 1.00 0.00 C +HETATM 223 H8R LAL F 1 6.430 4.549 2.641 1.00 0.00 H +HETATM 224 H8S LAL F 1 5.355 3.581 3.352 1.00 0.00 H +HETATM 225 C17 LAL F 1 4.830 4.410 1.498 1.00 0.00 C +HETATM 226 H7R LAL F 1 4.149 5.073 2.143 1.00 0.00 H +HETATM 227 H7S LAL F 1 4.092 3.703 1.196 1.00 0.00 H +HETATM 228 C16 LAL F 1 5.238 5.215 0.285 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.229 5.501 0.072 1.00 0.00 H +HETATM 230 H6S LAL F 1 4.769 6.220 0.188 1.00 0.00 H +HETATM 231 C15 LAL F 1 4.970 4.551 -1.134 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.327 5.103 -1.861 1.00 0.00 H +HETATM 233 H5S LAL F 1 3.942 4.681 -1.401 1.00 0.00 H +HETATM 234 C14 LAL F 1 5.749 3.240 -1.447 1.00 0.00 C +HETATM 235 H4R LAL F 1 5.801 2.319 -0.649 1.00 0.00 H +HETATM 236 H4S LAL F 1 6.785 3.526 -1.772 1.00 0.00 H +HETATM 237 C13 LAL F 1 5.322 2.703 -2.927 1.00 0.00 C +HETATM 238 H3R LAL F 1 4.311 3.033 -3.365 1.00 0.00 H +HETATM 239 H3S LAL F 1 5.954 3.515 -3.572 1.00 0.00 H +HETATM 240 C12 LAL F 1 5.708 1.334 -3.072 1.00 0.00 C +HETATM 241 H2R LAL F 1 5.663 0.619 -3.922 1.00 0.00 H +HETATM 242 H2S LAL F 1 6.615 1.228 -2.476 1.00 0.00 H +TER 243 LAL F 1 +ENDMDL +MODEL 2 +HETATM 1 C12 OL A 1 -4.975 3.498 -0.920 1.00 0.00 C +HETATM 2 H2R OL A 1 -5.646 4.247 -0.589 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.015 3.481 -0.291 1.00 0.00 H +HETATM 4 C13 OL A 1 -5.685 2.197 -0.708 1.00 0.00 C +HETATM 5 H3R OL A 1 -4.996 1.339 -0.715 1.00 0.00 H +HETATM 6 H3S OL A 1 -6.102 2.221 0.298 1.00 0.00 H +HETATM 7 C14 OL A 1 -6.751 1.902 -1.693 1.00 0.00 C +HETATM 8 H4R OL A 1 -7.620 1.507 -1.179 1.00 0.00 H +HETATM 9 H4S OL A 1 -7.178 2.790 -2.047 1.00 0.00 H +HETATM 10 C15 OL A 1 -6.475 0.947 -2.847 1.00 0.00 C +HETATM 11 H5R OL A 1 -5.845 1.528 -3.628 1.00 0.00 H +HETATM 12 H5S OL A 1 -7.416 0.745 -3.471 1.00 0.00 H +HETATM 13 C16 OL A 1 -5.800 -0.446 -2.724 1.00 0.00 C +HETATM 14 H6R OL A 1 -5.937 -0.946 -3.676 1.00 0.00 H +HETATM 15 H6S OL A 1 -4.791 -0.391 -2.416 1.00 0.00 H +HETATM 16 C17 OL A 1 -6.539 -1.263 -1.748 1.00 0.00 C +HETATM 17 H7R OL A 1 -6.429 -0.883 -0.713 1.00 0.00 H +HETATM 18 H7S OL A 1 -7.630 -1.303 -2.057 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.943 -2.699 -1.752 1.00 0.00 C +HETATM 20 H8R OL A 1 -6.257 -3.140 -2.738 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.904 -2.740 -1.683 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.616 -3.510 -0.738 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.283 -4.203 -1.160 1.00 0.00 H +HETATM 24 C110 OL A 1 -6.539 -3.339 0.607 1.00 0.00 C +HETATM 25 H10R OL A 1 -7.211 -3.870 1.325 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.670 -2.408 1.315 1.00 0.00 C +HETATM 27 H11R OL A 1 -4.876 -2.844 1.926 1.00 0.00 H +HETATM 28 H11S OL A 1 -5.052 -1.779 0.663 1.00 0.00 H +HETATM 29 C112 OL A 1 -6.531 -1.478 2.034 1.00 0.00 C +HETATM 30 H12R OL A 1 -7.342 -1.089 1.447 1.00 0.00 H +HETATM 31 H12S OL A 1 -7.001 -2.140 2.814 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.891 -0.333 2.800 1.00 0.00 C +HETATM 33 H13R OL A 1 -5.145 -0.665 3.483 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.355 0.256 2.023 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.945 0.568 3.472 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.981 0.590 2.871 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.226 0.039 4.371 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.489 2.015 3.694 1.00 0.00 C +HETATM 39 H15R OL A 1 -6.394 2.443 2.658 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.440 2.547 4.074 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.265 2.240 4.649 1.00 0.00 C +HETATM 42 H16R OL A 1 -5.566 1.984 5.815 1.00 0.00 H +HETATM 43 H16S OL A 1 -4.467 1.497 4.448 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.594 3.663 4.705 1.00 0.00 C +HETATM 45 H17R OL A 1 -3.889 3.705 5.408 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.077 3.992 3.712 1.00 0.00 H +HETATM 47 C118 OL A 1 -5.591 4.727 4.942 1.00 0.00 C +HETATM 48 H18R OL A 1 -5.048 5.637 4.919 1.00 0.00 H +HETATM 49 H18S OL A 1 -5.939 4.732 5.984 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.489 4.823 4.348 1.00 0.00 H +TER 51 OL A 1 +HETATM 52 C11 PH- B 1 -4.364 3.689 -2.250 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.793 4.540 -3.065 1.00 0.00 O +HETATM 54 O11 PH- B 1 -3.324 2.833 -2.537 1.00 0.00 O +HETATM 55 C1 PH- B 1 -2.845 2.591 -3.870 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.325 3.477 -4.165 1.00 0.00 H +HETATM 57 HS PH- B 1 -3.583 2.192 -4.558 1.00 0.00 H +HETATM 58 C2 PH- B 1 -1.762 1.496 -3.836 1.00 0.00 C +HETATM 59 HX PH- B 1 -2.092 0.562 -3.370 1.00 0.00 H +HETATM 60 C3 PH- B 1 -1.135 1.134 -5.253 1.00 0.00 C +HETATM 61 HA PH- B 1 -0.072 1.086 -5.208 1.00 0.00 H +HETATM 62 HB PH- B 1 -1.451 1.779 -5.942 1.00 0.00 H +HETATM 63 O31 PH- B 1 -1.511 -0.201 -5.610 1.00 0.00 O +HETATM 64 P31 PH- B 1 -3.047 -0.766 -5.720 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.323 -1.323 -4.276 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.232 -2.255 -4.702 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.027 0.219 -6.089 1.00 0.00 O +HETATM 68 O34 PH- B 1 -3.030 -2.141 -6.279 1.00 0.00 O +HETATM 69 O21 PH- B 1 -0.598 1.866 -3.085 1.00 0.00 O +HETATM 70 C21 PH- B 1 0.123 2.987 -3.249 1.00 0.00 C +HETATM 71 O22 PH- B 1 -0.219 3.909 -3.956 1.00 0.00 O +TER 72 PH- B 1 +HETATM 73 C116 AR C 1 -2.497 -1.305 3.915 1.00 0.00 C +HETATM 74 H16R AR C 1 -3.113 -1.895 3.307 1.00 0.00 H +HETATM 75 H16S AR C 1 -3.089 -0.455 4.176 1.00 0.00 H +HETATM 76 C115 AR C 1 -1.959 -1.932 5.149 1.00 0.00 C +HETATM 77 H15R AR C 1 -1.437 -2.897 4.956 1.00 0.00 H +HETATM 78 C114 AR C 1 -1.930 -1.260 6.345 1.00 0.00 C +HETATM 79 H14R AR C 1 -1.447 -1.701 7.226 1.00 0.00 H +HETATM 80 C113 AR C 1 -2.518 0.117 6.680 1.00 0.00 C +HETATM 81 H13R AR C 1 -3.174 0.049 7.501 1.00 0.00 H +HETATM 82 H13S AR C 1 -3.160 0.487 5.999 1.00 0.00 H +HETATM 83 C112 AR C 1 -1.564 1.234 6.927 1.00 0.00 C +HETATM 84 H12R AR C 1 -1.183 1.026 7.911 1.00 0.00 H +HETATM 85 C111 AR C 1 -1.084 2.329 6.204 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.319 2.814 6.724 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.391 2.611 4.756 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.364 2.274 4.531 1.00 0.00 H +HETATM 89 H10S AR C 1 -0.742 1.921 4.305 1.00 0.00 H +HETATM 90 C19 AR C 1 -1.151 4.030 4.324 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.882 4.650 5.154 1.00 0.00 H +HETATM 92 C18 AR C 1 -1.267 4.502 3.092 1.00 0.00 C +HETATM 93 H8R AR C 1 -1.221 5.536 2.966 1.00 0.00 H +HETATM 94 C17 AR C 1 -1.534 3.645 1.959 1.00 0.00 C +HETATM 95 H7R AR C 1 -2.671 3.286 1.955 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.898 2.790 2.052 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.344 4.405 0.640 1.00 0.00 C +HETATM 98 H6R AR C 1 -2.342 4.870 0.353 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.280 4.351 -0.216 1.00 0.00 C +HETATM 100 H5R AR C 1 -0.135 5.046 -1.017 1.00 0.00 H +HETATM 101 C14 AR C 1 1.059 3.766 0.028 1.00 0.00 C +HETATM 102 H4R AR C 1 1.113 3.352 1.007 1.00 0.00 H +HETATM 103 H4S AR C 1 1.973 4.396 0.048 1.00 0.00 H +HETATM 104 C13 AR C 1 1.254 2.574 -0.989 1.00 0.00 C +HETATM 105 H3R AR C 1 0.576 1.698 -0.866 1.00 0.00 H +HETATM 106 H3S AR C 1 2.179 2.143 -0.702 1.00 0.00 H +HETATM 107 C12 AR C 1 1.386 2.969 -2.473 1.00 0.00 C +HETATM 108 H2R AR C 1 1.857 3.899 -2.641 1.00 0.00 H +HETATM 109 H2S AR C 1 1.985 2.234 -3.027 1.00 0.00 H +HETATM 110 C117 AR C 1 -1.252 -0.709 3.276 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.569 -0.199 4.013 1.00 0.00 H +HETATM 112 H17S AR C 1 -0.519 -1.516 3.007 1.00 0.00 H +HETATM 113 C118 AR C 1 -1.533 0.253 2.112 1.00 0.00 C +HETATM 114 H18R AR C 1 -2.237 1.025 2.406 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.605 0.800 1.752 1.00 0.00 H +HETATM 116 C119 AR C 1 -2.046 -0.653 0.883 1.00 0.00 C +HETATM 117 H19R AR C 1 -1.415 -1.501 0.796 1.00 0.00 H +HETATM 118 H19S AR C 1 -3.039 -1.005 0.959 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.894 -0.008 -0.519 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.180 -0.726 -1.234 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.806 0.110 -0.653 1.00 0.00 H +HETATM 122 H20T AR C 1 -2.413 0.976 -0.644 1.00 0.00 H +TER 123 AR C 1 +HETATM 124 C116 DHA D 1 1.447 -4.361 1.093 1.00 0.00 C +HETATM 125 H16R DHA D 1 1.710 -3.281 1.028 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.534 -5.213 0.557 1.00 0.00 C +HETATM 127 H15R DHA D 1 3.271 -5.425 1.330 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.087 -4.725 -0.270 1.00 0.00 H +HETATM 129 C114 DHA D 1 1.998 -6.505 -0.077 1.00 0.00 C +HETATM 130 H14R DHA D 1 1.846 -7.402 0.482 1.00 0.00 H +HETATM 131 C113 DHA D 1 1.458 -6.668 -1.294 1.00 0.00 C +HETATM 132 H13R DHA D 1 1.020 -7.604 -1.641 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.450 -5.525 -2.178 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.610 -5.907 -3.197 1.00 0.00 H +HETATM 135 H12S DHA D 1 2.203 -4.736 -1.982 1.00 0.00 H +HETATM 136 C111 DHA D 1 0.187 -4.729 -2.263 1.00 0.00 C +HETATM 137 H11R DHA D 1 -0.420 -4.573 -1.347 1.00 0.00 H +HETATM 138 C110 DHA D 1 -0.360 -4.148 -3.301 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.287 -3.547 -3.146 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.237 -3.974 -4.683 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.547 -3.761 -5.432 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.695 -4.864 -5.050 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.118 -2.762 -4.733 1.00 0.00 C +HETATM 144 H8R DHA D 1 0.629 -1.920 -4.187 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.346 -2.673 -5.204 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.925 -1.721 -5.170 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.144 -3.731 -5.912 1.00 0.00 C +HETATM 148 H6R DHA D 1 2.615 -4.661 -6.109 1.00 0.00 H +HETATM 149 H6S DHA D 1 3.508 -3.317 -6.807 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.163 -4.008 -4.899 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.762 -3.188 -4.709 1.00 0.00 H +HETATM 152 C14 DHA D 1 4.178 -5.102 -4.157 1.00 0.00 C +HETATM 153 H4R DHA D 1 3.286 -5.776 -4.339 1.00 0.00 H +HETATM 154 C13 DHA D 1 5.178 -5.411 -3.032 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.693 -6.225 -3.584 1.00 0.00 H +HETATM 156 H3S DHA D 1 4.705 -5.796 -2.151 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.048 -4.284 -2.401 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.803 -4.005 -3.139 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.364 -4.689 -1.500 1.00 0.00 H +HETATM 160 C117 DHA D 1 0.253 -4.671 1.733 1.00 0.00 C +HETATM 161 H17R DHA D 1 -0.323 -3.812 1.990 1.00 0.00 H +HETATM 162 C118 DHA D 1 -0.343 -5.940 2.108 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.422 -6.743 2.225 1.00 0.00 H +HETATM 164 H18S DHA D 1 -1.067 -5.930 2.848 1.00 0.00 H +HETATM 165 C119 DHA D 1 -1.063 -6.602 0.897 1.00 0.00 C +HETATM 166 H19R DHA D 1 -0.515 -7.428 0.458 1.00 0.00 H +HETATM 167 C120 DHA D 1 -2.234 -6.246 0.251 1.00 0.00 C +HETATM 168 H20R DHA D 1 -2.522 -6.767 -0.578 1.00 0.00 H +HETATM 169 C121 DHA D 1 -3.103 -5.063 0.611 1.00 0.00 C +HETATM 170 H21R DHA D 1 -4.111 -5.273 0.611 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.793 -4.704 1.569 1.00 0.00 H +HETATM 172 C122 DHA D 1 -2.904 -3.940 -0.351 1.00 0.00 C +HETATM 173 H22R DHA D 1 -3.521 -2.950 -0.241 1.00 0.00 H +HETATM 174 H22S DHA D 1 -2.996 -4.346 -1.377 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.849 -3.748 -0.125 1.00 0.00 H +TER 176 DHA D 1 +HETATM 177 C11 PS E 1 5.461 -2.961 -2.151 1.00 0.00 C +HETATM 178 O12 PS E 1 5.863 -1.958 -2.673 1.00 0.00 O +HETATM 179 O11 PS E 1 4.478 -3.068 -1.241 1.00 0.00 O +HETATM 180 C1 PS E 1 3.400 -2.052 -1.307 1.00 0.00 C +HETATM 181 HR PS E 1 2.406 -2.411 -0.826 1.00 0.00 H +HETATM 182 HS PS E 1 3.154 -1.807 -2.323 1.00 0.00 H +HETATM 183 C2 PS E 1 3.780 -0.829 -0.422 1.00 0.00 C +HETATM 184 HX PS E 1 2.914 -0.340 -0.331 1.00 0.00 H +HETATM 185 C3 PS E 1 4.282 -1.306 0.906 1.00 0.00 C +HETATM 186 HA PS E 1 5.362 -1.593 0.813 1.00 0.00 H +HETATM 187 HB PS E 1 3.904 -2.293 1.372 1.00 0.00 H +HETATM 188 O31 PS E 1 4.124 -0.348 1.927 1.00 0.00 O +HETATM 189 P31 PS E 1 2.626 0.119 2.339 1.00 0.00 P +HETATM 190 O32 PS E 1 2.502 0.281 3.988 1.00 0.00 O +HETATM 191 C31 PS E 1 3.064 1.389 4.629 1.00 0.00 C +HETATM 192 H1A PS E 1 4.008 1.790 4.195 1.00 0.00 H +HETATM 193 H1B PS E 1 3.237 1.032 5.637 1.00 0.00 H +HETATM 194 C32 PS E 1 1.959 2.571 4.681 1.00 0.00 C +HETATM 195 H2A PS E 1 1.008 2.098 5.039 1.00 0.00 H +HETATM 196 N31 PS E 1 1.724 3.293 3.351 1.00 0.00 N +HETATM 197 HN1A PS E 1 0.926 3.782 3.366 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.609 3.858 3.341 1.00 0.00 H +HETATM 199 HN1C PS E 1 1.795 2.754 2.563 1.00 0.00 H +HETATM 200 C33 PS E 1 2.372 3.646 5.706 1.00 0.00 C +HETATM 201 O33 PS E 1 1.672 -0.915 1.925 1.00 0.00 O +HETATM 202 O34 PS E 1 2.454 1.482 1.812 1.00 0.00 O +HETATM 203 O21 PS E 1 4.695 0.083 -1.035 1.00 0.00 O +HETATM 204 C21 PS E 1 4.252 0.573 -2.295 1.00 0.00 C +HETATM 205 O22 PS E 1 3.113 0.475 -2.712 1.00 0.00 O +HETATM 206 O35 PS E 1 3.013 4.517 5.161 1.00 0.00 O +HETATM 207 O36 PS E 1 1.814 3.677 6.756 1.00 0.00 O +TER 208 PS E 1 +HETATM 209 H12T LAL F 1 8.259 1.302 0.704 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.607 0.847 1.706 1.00 0.00 C +HETATM 211 H12R LAL F 1 9.522 1.483 1.990 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.898 -0.154 1.450 1.00 0.00 H +HETATM 213 C111 LAL F 1 7.425 0.971 2.665 1.00 0.00 C +HETATM 214 H11R LAL F 1 7.720 0.458 3.572 1.00 0.00 H +HETATM 215 H11S LAL F 1 6.655 0.247 2.224 1.00 0.00 H +HETATM 216 C110 LAL F 1 6.692 2.252 3.037 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.336 2.991 3.481 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.928 2.162 3.815 1.00 0.00 H +HETATM 219 C19 LAL F 1 5.904 2.822 1.927 1.00 0.00 C +HETATM 220 H9R LAL F 1 5.253 2.012 1.542 1.00 0.00 H +HETATM 221 H9S LAL F 1 6.430 3.171 1.131 1.00 0.00 H +HETATM 222 C18 LAL F 1 4.944 4.007 2.357 1.00 0.00 C +HETATM 223 H8R LAL F 1 5.684 4.866 2.434 1.00 0.00 H +HETATM 224 H8S LAL F 1 4.457 3.991 3.275 1.00 0.00 H +HETATM 225 C17 LAL F 1 4.190 4.480 1.183 1.00 0.00 C +HETATM 226 H7R LAL F 1 3.550 5.139 1.757 1.00 0.00 H +HETATM 227 H7S LAL F 1 3.717 3.553 0.816 1.00 0.00 H +HETATM 228 C16 LAL F 1 5.002 5.248 0.112 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.115 5.056 0.250 1.00 0.00 H +HETATM 230 H6S LAL F 1 4.824 6.261 0.297 1.00 0.00 H +HETATM 231 C15 LAL F 1 4.916 4.803 -1.380 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.516 5.484 -2.032 1.00 0.00 H +HETATM 233 H5S LAL F 1 3.749 4.813 -1.612 1.00 0.00 H +HETATM 234 C14 LAL F 1 5.368 3.435 -1.608 1.00 0.00 C +HETATM 235 H4R LAL F 1 4.761 2.801 -0.983 1.00 0.00 H +HETATM 236 H4S LAL F 1 6.302 3.255 -1.192 1.00 0.00 H +HETATM 237 C13 LAL F 1 5.391 2.854 -3.077 1.00 0.00 C +HETATM 238 H3R LAL F 1 4.528 2.903 -3.619 1.00 0.00 H +HETATM 239 H3S LAL F 1 6.082 3.412 -3.697 1.00 0.00 H +HETATM 240 C12 LAL F 1 5.372 1.289 -3.085 1.00 0.00 C +HETATM 241 H2R LAL F 1 5.450 1.041 -4.197 1.00 0.00 H +HETATM 242 H2S LAL F 1 6.234 0.778 -2.632 1.00 0.00 H +TER 243 LAL F 1 +ENDMDL +MODEL 3 +HETATM 1 C12 OL A 1 -4.715 3.323 -0.937 1.00 0.00 C +HETATM 2 H2R OL A 1 -5.208 4.251 -0.824 1.00 0.00 H +HETATM 3 H2S OL A 1 -3.851 3.366 -0.172 1.00 0.00 H +HETATM 4 C13 OL A 1 -5.714 2.272 -0.624 1.00 0.00 C +HETATM 5 H3R OL A 1 -5.317 1.208 -0.494 1.00 0.00 H +HETATM 6 H3S OL A 1 -6.307 2.462 0.256 1.00 0.00 H +HETATM 7 C14 OL A 1 -6.907 2.074 -1.632 1.00 0.00 C +HETATM 8 H4R OL A 1 -7.689 1.532 -1.086 1.00 0.00 H +HETATM 9 H4S OL A 1 -7.273 3.043 -1.967 1.00 0.00 H +HETATM 10 C15 OL A 1 -6.673 1.332 -2.998 1.00 0.00 C +HETATM 11 H5R OL A 1 -6.300 2.012 -3.756 1.00 0.00 H +HETATM 12 H5S OL A 1 -7.630 0.934 -3.258 1.00 0.00 H +HETATM 13 C16 OL A 1 -5.853 0.024 -2.936 1.00 0.00 C +HETATM 14 H6R OL A 1 -5.631 -0.359 -3.874 1.00 0.00 H +HETATM 15 H6S OL A 1 -4.885 0.307 -2.447 1.00 0.00 H +HETATM 16 C17 OL A 1 -6.450 -1.176 -2.154 1.00 0.00 C +HETATM 17 H7R OL A 1 -6.906 -0.728 -1.255 1.00 0.00 H +HETATM 18 H7S OL A 1 -7.231 -1.654 -2.739 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.507 -2.388 -1.922 1.00 0.00 C +HETATM 20 H8R OL A 1 -5.295 -2.910 -2.817 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.510 -2.183 -1.602 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.154 -3.332 -0.915 1.00 0.00 C +HETATM 23 H9R OL A 1 -6.800 -4.055 -1.444 1.00 0.00 H +HETATM 24 C110 OL A 1 -6.198 -3.219 0.406 1.00 0.00 C +HETATM 25 H10R OL A 1 -6.581 -3.986 1.061 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.436 -2.104 1.068 1.00 0.00 C +HETATM 27 H11R OL A 1 -4.844 -2.487 1.974 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.754 -1.584 0.353 1.00 0.00 H +HETATM 29 C112 OL A 1 -6.413 -1.150 1.693 1.00 0.00 C +HETATM 30 H12R OL A 1 -6.864 -0.556 0.885 1.00 0.00 H +HETATM 31 H12S OL A 1 -7.236 -1.721 2.195 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.746 -0.158 2.657 1.00 0.00 C +HETATM 33 H13R OL A 1 -5.350 -0.523 3.598 1.00 0.00 H +HETATM 34 H13S OL A 1 -4.799 0.245 2.183 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.690 0.969 3.005 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.486 1.067 2.283 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.403 0.642 3.817 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.169 2.407 3.119 1.00 0.00 C +HETATM 39 H15R OL A 1 -5.773 2.784 2.108 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.005 3.011 3.396 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.059 2.372 4.156 1.00 0.00 C +HETATM 42 H16R OL A 1 -5.276 1.778 5.056 1.00 0.00 H +HETATM 43 H16S OL A 1 -4.242 1.752 3.729 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.468 3.727 4.405 1.00 0.00 C +HETATM 45 H17R OL A 1 -3.946 3.599 5.336 1.00 0.00 H +HETATM 46 H17S OL A 1 -3.659 3.915 3.719 1.00 0.00 H +HETATM 47 C118 OL A 1 -5.313 5.019 4.521 1.00 0.00 C +HETATM 48 H18R OL A 1 -4.822 5.933 4.898 1.00 0.00 H +HETATM 49 H18S OL A 1 -6.232 4.860 5.207 1.00 0.00 H +HETATM 50 H18T OL A 1 -5.650 5.218 3.483 1.00 0.00 H +TER 51 OL A 1 +HETATM 52 C11 PH- B 1 -4.216 3.289 -2.341 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.731 3.979 -3.223 1.00 0.00 O +HETATM 54 O11 PH- B 1 -3.263 2.299 -2.471 1.00 0.00 O +HETATM 55 C1 PH- B 1 -2.981 1.902 -3.840 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.850 2.702 -4.566 1.00 0.00 H +HETATM 57 HS PH- B 1 -3.861 1.324 -4.206 1.00 0.00 H +HETATM 58 C2 PH- B 1 -1.720 1.010 -3.905 1.00 0.00 C +HETATM 59 HX PH- B 1 -1.942 0.015 -3.393 1.00 0.00 H +HETATM 60 C3 PH- B 1 -1.435 0.548 -5.396 1.00 0.00 C +HETATM 61 HA PH- B 1 -0.367 0.709 -5.579 1.00 0.00 H +HETATM 62 HB PH- B 1 -1.936 1.195 -6.155 1.00 0.00 H +HETATM 63 O31 PH- B 1 -1.710 -0.818 -5.613 1.00 0.00 O +HETATM 64 P31 PH- B 1 -3.257 -1.388 -5.712 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.473 -1.411 -4.338 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.890 -2.297 -4.431 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.232 -0.494 -6.423 1.00 0.00 O +HETATM 68 O34 PH- B 1 -3.355 -2.873 -5.724 1.00 0.00 O +HETATM 69 O21 PH- B 1 -0.601 1.606 -3.173 1.00 0.00 O +HETATM 70 C21 PH- B 1 -0.133 2.849 -3.505 1.00 0.00 C +HETATM 71 O22 PH- B 1 -0.644 3.609 -4.317 1.00 0.00 O +TER 72 PH- B 1 +HETATM 73 C116 AR C 1 -2.516 -1.023 3.870 1.00 0.00 C +HETATM 74 H16R AR C 1 -3.035 -1.815 3.352 1.00 0.00 H +HETATM 75 H16S AR C 1 -3.055 -0.124 3.725 1.00 0.00 H +HETATM 76 C115 AR C 1 -2.402 -1.534 5.280 1.00 0.00 C +HETATM 77 H15R AR C 1 -2.163 -2.563 5.316 1.00 0.00 H +HETATM 78 C114 AR C 1 -2.471 -0.844 6.402 1.00 0.00 C +HETATM 79 H14R AR C 1 -2.357 -1.438 7.299 1.00 0.00 H +HETATM 80 C113 AR C 1 -2.757 0.640 6.605 1.00 0.00 C +HETATM 81 H13R AR C 1 -3.458 0.718 7.418 1.00 0.00 H +HETATM 82 H13S AR C 1 -3.279 1.044 5.751 1.00 0.00 H +HETATM 83 C112 AR C 1 -1.418 1.342 6.801 1.00 0.00 C +HETATM 84 H12R AR C 1 -0.982 1.255 7.800 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.790 2.066 5.867 1.00 0.00 C +HETATM 86 H11R AR C 1 0.092 2.588 6.207 1.00 0.00 H +HETATM 87 C110 AR C 1 -0.879 2.186 4.365 1.00 0.00 C +HETATM 88 H10R AR C 1 -1.708 1.706 3.937 1.00 0.00 H +HETATM 89 H10S AR C 1 -0.017 1.710 3.798 1.00 0.00 H +HETATM 90 C19 AR C 1 -0.865 3.717 4.055 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.693 4.403 4.868 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.923 4.193 2.787 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.748 5.238 2.610 1.00 0.00 H +HETATM 94 C17 AR C 1 -1.260 3.296 1.540 1.00 0.00 C +HETATM 95 H7R AR C 1 -2.147 2.666 1.730 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.515 2.484 1.327 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.455 4.248 0.374 1.00 0.00 C +HETATM 98 H6R AR C 1 -2.342 4.651 0.338 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.542 4.612 -0.580 1.00 0.00 C +HETATM 100 H5R AR C 1 -0.993 5.307 -1.291 1.00 0.00 H +HETATM 101 C14 AR C 1 0.866 4.193 -0.610 1.00 0.00 C +HETATM 102 H4R AR C 1 1.149 4.072 0.487 1.00 0.00 H +HETATM 103 H4S AR C 1 1.488 5.041 -1.037 1.00 0.00 H +HETATM 104 C13 AR C 1 1.077 2.884 -1.302 1.00 0.00 C +HETATM 105 H3R AR C 1 0.196 2.253 -1.049 1.00 0.00 H +HETATM 106 H3S AR C 1 2.050 2.399 -0.928 1.00 0.00 H +HETATM 107 C12 AR C 1 1.179 3.097 -2.799 1.00 0.00 C +HETATM 108 H2R AR C 1 1.650 4.050 -3.161 1.00 0.00 H +HETATM 109 H2S AR C 1 1.782 2.424 -3.324 1.00 0.00 H +HETATM 110 C117 AR C 1 -1.171 -0.915 3.122 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.413 -0.501 3.828 1.00 0.00 H +HETATM 112 H17S AR C 1 -0.852 -1.918 2.991 1.00 0.00 H +HETATM 113 C118 AR C 1 -1.221 -0.369 1.804 1.00 0.00 C +HETATM 114 H18R AR C 1 -1.841 0.588 1.935 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.166 -0.018 1.565 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.590 -1.180 0.643 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.743 -1.807 0.534 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.488 -1.741 0.738 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.587 -0.294 -0.572 1.00 0.00 C +HETATM 120 H20R AR C 1 -1.992 -0.929 -1.323 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.559 -0.024 -0.762 1.00 0.00 H +HETATM 122 H20T AR C 1 -2.256 0.605 -0.412 1.00 0.00 H +TER 123 AR C 1 +HETATM 124 C116 DHA D 1 1.607 -4.665 1.147 1.00 0.00 C +HETATM 125 H16R DHA D 1 1.819 -3.641 0.976 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.460 -5.596 0.282 1.00 0.00 C +HETATM 127 H15R DHA D 1 3.132 -6.217 0.932 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.140 -4.985 -0.376 1.00 0.00 H +HETATM 129 C114 DHA D 1 1.563 -6.505 -0.460 1.00 0.00 C +HETATM 130 H14R DHA D 1 1.426 -7.385 0.134 1.00 0.00 H +HETATM 131 C113 DHA D 1 1.050 -6.395 -1.702 1.00 0.00 C +HETATM 132 H13R DHA D 1 0.462 -7.226 -2.132 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.096 -5.264 -2.580 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.002 -5.647 -3.577 1.00 0.00 H +HETATM 135 H12S DHA D 1 2.074 -4.979 -2.435 1.00 0.00 H +HETATM 136 C111 DHA D 1 0.293 -4.132 -2.122 1.00 0.00 C +HETATM 137 H11R DHA D 1 0.176 -4.001 -1.032 1.00 0.00 H +HETATM 138 C110 DHA D 1 -0.168 -3.148 -2.872 1.00 0.00 C +HETATM 139 H10R DHA D 1 -0.582 -2.348 -2.424 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.042 -2.917 -4.320 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.964 -2.978 -4.903 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.533 -3.724 -4.725 1.00 0.00 H +HETATM 143 C18 DHA D 1 0.827 -1.751 -4.587 1.00 0.00 C +HETATM 144 H8R DHA D 1 0.555 -0.804 -4.112 1.00 0.00 H +HETATM 145 C17 DHA D 1 1.833 -1.720 -5.436 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.442 -0.812 -5.416 1.00 0.00 H +HETATM 147 C16 DHA D 1 2.444 -2.898 -6.128 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.782 -3.804 -6.351 1.00 0.00 H +HETATM 149 H6S DHA D 1 2.810 -2.630 -7.065 1.00 0.00 H +HETATM 150 C15 DHA D 1 3.540 -3.388 -5.253 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.151 -2.526 -4.991 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.598 -4.589 -4.689 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.880 -5.395 -4.926 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.699 -5.112 -3.893 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.072 -5.986 -4.465 1.00 0.00 H +HETATM 156 H3S DHA D 1 4.354 -5.584 -2.946 1.00 0.00 H +HETATM 157 C12 DHA D 1 5.819 -4.069 -3.516 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.316 -3.682 -4.444 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.536 -4.526 -2.926 1.00 0.00 H +HETATM 160 C117 DHA D 1 0.684 -4.950 2.063 1.00 0.00 C +HETATM 161 H17R DHA D 1 0.210 -4.104 2.522 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.102 -6.256 2.616 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.922 -6.979 2.505 1.00 0.00 H +HETATM 164 H18S DHA D 1 -0.102 -6.176 3.679 1.00 0.00 H +HETATM 165 C119 DHA D 1 -1.071 -6.830 1.857 1.00 0.00 C +HETATM 166 H19R DHA D 1 -0.987 -7.860 1.552 1.00 0.00 H +HETATM 167 C120 DHA D 1 -2.201 -6.220 1.323 1.00 0.00 C +HETATM 168 H20R DHA D 1 -2.789 -6.902 0.725 1.00 0.00 H +HETATM 169 C121 DHA D 1 -2.529 -4.805 1.114 1.00 0.00 C +HETATM 170 H21R DHA D 1 -3.318 -4.443 1.836 1.00 0.00 H +HETATM 171 H21S DHA D 1 -1.638 -4.186 1.132 1.00 0.00 H +HETATM 172 C122 DHA D 1 -3.070 -4.645 -0.263 1.00 0.00 C +HETATM 173 H22R DHA D 1 -3.114 -3.596 -0.496 1.00 0.00 H +HETATM 174 H22S DHA D 1 -4.084 -4.943 -0.297 1.00 0.00 H +HETATM 175 H22T DHA D 1 -2.509 -5.169 -1.115 1.00 0.00 H +TER 176 DHA D 1 +HETATM 177 C11 PS E 1 5.200 -2.846 -2.803 1.00 0.00 C +HETATM 178 O12 PS E 1 5.440 -1.766 -3.275 1.00 0.00 O +HETATM 179 O11 PS E 1 4.340 -3.208 -1.779 1.00 0.00 O +HETATM 180 C1 PS E 1 3.181 -2.239 -1.467 1.00 0.00 C +HETATM 181 HR PS E 1 2.243 -2.791 -1.155 1.00 0.00 H +HETATM 182 HS PS E 1 2.876 -1.668 -2.424 1.00 0.00 H +HETATM 183 C2 PS E 1 3.681 -1.153 -0.561 1.00 0.00 C +HETATM 184 HX PS E 1 2.880 -0.538 -0.237 1.00 0.00 H +HETATM 185 C3 PS E 1 4.159 -1.707 0.770 1.00 0.00 C +HETATM 186 HA PS E 1 5.241 -2.026 0.721 1.00 0.00 H +HETATM 187 HB PS E 1 3.516 -2.604 1.105 1.00 0.00 H +HETATM 188 O31 PS E 1 4.108 -0.783 1.873 1.00 0.00 O +HETATM 189 P31 PS E 1 2.679 -0.394 2.457 1.00 0.00 P +HETATM 190 O32 PS E 1 2.855 -0.113 4.037 1.00 0.00 O +HETATM 191 C31 PS E 1 3.611 0.916 4.588 1.00 0.00 C +HETATM 192 H1A PS E 1 4.408 1.196 3.888 1.00 0.00 H +HETATM 193 H1B PS E 1 3.967 0.568 5.580 1.00 0.00 H +HETATM 194 C32 PS E 1 2.716 2.157 4.643 1.00 0.00 C +HETATM 195 H2A PS E 1 1.804 1.792 5.114 1.00 0.00 H +HETATM 196 N31 PS E 1 2.376 2.717 3.320 1.00 0.00 N +HETATM 197 HN1A PS E 1 1.735 3.505 3.428 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.186 3.033 2.841 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.062 2.017 2.627 1.00 0.00 H +HETATM 200 C33 PS E 1 3.199 3.227 5.584 1.00 0.00 C +HETATM 201 O33 PS E 1 1.837 -1.586 2.423 1.00 0.00 O +HETATM 202 O34 PS E 1 2.243 0.759 1.680 1.00 0.00 O +HETATM 203 O21 PS E 1 4.641 -0.222 -1.245 1.00 0.00 O +HETATM 204 C21 PS E 1 4.182 0.526 -2.289 1.00 0.00 C +HETATM 205 O22 PS E 1 2.990 0.643 -2.646 1.00 0.00 O +HETATM 206 O35 PS E 1 2.745 4.292 5.261 1.00 0.00 O +HETATM 207 O36 PS E 1 4.029 2.984 6.416 1.00 0.00 O +TER 208 PS E 1 +HETATM 209 H12T LAL F 1 7.202 -0.241 0.938 1.00 0.00 H +HETATM 210 C112 LAL F 1 7.822 0.202 1.691 1.00 0.00 C +HETATM 211 H12R LAL F 1 8.319 0.981 1.188 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.645 -0.506 1.842 1.00 0.00 H +HETATM 213 C111 LAL F 1 7.129 0.572 2.966 1.00 0.00 C +HETATM 214 H11R LAL F 1 7.635 0.194 3.929 1.00 0.00 H +HETATM 215 H11S LAL F 1 6.155 0.162 3.014 1.00 0.00 H +HETATM 216 C110 LAL F 1 6.975 2.050 3.050 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.956 2.560 3.097 1.00 0.00 H +HETATM 218 H10S LAL F 1 6.492 2.227 4.055 1.00 0.00 H +HETATM 219 C19 LAL F 1 6.056 2.669 2.038 1.00 0.00 C +HETATM 220 H9R LAL F 1 5.379 1.850 1.816 1.00 0.00 H +HETATM 221 H9S LAL F 1 6.557 2.897 1.117 1.00 0.00 H +HETATM 222 C18 LAL F 1 5.517 4.010 2.537 1.00 0.00 C +HETATM 223 H8R LAL F 1 6.469 4.580 2.620 1.00 0.00 H +HETATM 224 H8S LAL F 1 5.186 3.946 3.589 1.00 0.00 H +HETATM 225 C17 LAL F 1 4.465 4.664 1.649 1.00 0.00 C +HETATM 226 H7R LAL F 1 3.773 5.251 2.135 1.00 0.00 H +HETATM 227 H7S LAL F 1 3.746 3.931 1.308 1.00 0.00 H +HETATM 228 C16 LAL F 1 5.077 5.309 0.446 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.196 5.281 0.626 1.00 0.00 H +HETATM 230 H6S LAL F 1 4.888 6.390 0.437 1.00 0.00 H +HETATM 231 C15 LAL F 1 4.844 4.795 -0.958 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.382 5.542 -1.551 1.00 0.00 H +HETATM 233 H5S LAL F 1 3.745 4.804 -1.238 1.00 0.00 H +HETATM 234 C14 LAL F 1 5.286 3.423 -1.229 1.00 0.00 C +HETATM 235 H4R LAL F 1 4.745 2.735 -0.537 1.00 0.00 H +HETATM 236 H4S LAL F 1 6.331 3.403 -1.038 1.00 0.00 H +HETATM 237 C13 LAL F 1 4.950 2.886 -2.626 1.00 0.00 C +HETATM 238 H3R LAL F 1 3.870 3.100 -2.832 1.00 0.00 H +HETATM 239 H3S LAL F 1 5.456 3.584 -3.288 1.00 0.00 H +HETATM 240 C12 LAL F 1 5.302 1.407 -2.918 1.00 0.00 C +HETATM 241 H2R LAL F 1 5.474 1.275 -4.034 1.00 0.00 H +HETATM 242 H2S LAL F 1 6.249 1.087 -2.431 1.00 0.00 H +TER 243 LAL F 1 +ENDMDL +MODEL 4 +HETATM 1 C12 OL A 1 -5.037 3.910 -0.585 1.00 0.00 C +HETATM 2 H2R OL A 1 -5.800 4.682 -0.400 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.117 4.155 -0.032 1.00 0.00 H +HETATM 4 C13 OL A 1 -5.749 2.598 -0.289 1.00 0.00 C +HETATM 5 H3R OL A 1 -5.014 1.776 -0.171 1.00 0.00 H +HETATM 6 H3S OL A 1 -6.103 2.686 0.718 1.00 0.00 H +HETATM 7 C14 OL A 1 -7.067 2.174 -0.959 1.00 0.00 C +HETATM 8 H4R OL A 1 -7.561 1.520 -0.225 1.00 0.00 H +HETATM 9 H4S OL A 1 -7.706 3.049 -1.053 1.00 0.00 H +HETATM 10 C15 OL A 1 -7.058 1.526 -2.310 1.00 0.00 C +HETATM 11 H5R OL A 1 -6.669 2.210 -3.019 1.00 0.00 H +HETATM 12 H5S OL A 1 -8.128 1.510 -2.631 1.00 0.00 H +HETATM 13 C16 OL A 1 -6.161 0.270 -2.535 1.00 0.00 C +HETATM 14 H6R OL A 1 -6.217 -0.010 -3.600 1.00 0.00 H +HETATM 15 H6S OL A 1 -5.111 0.397 -2.395 1.00 0.00 H +HETATM 16 C17 OL A 1 -6.716 -0.821 -1.617 1.00 0.00 C +HETATM 17 H7R OL A 1 -6.571 -0.359 -0.613 1.00 0.00 H +HETATM 18 H7S OL A 1 -7.797 -0.953 -1.663 1.00 0.00 H +HETATM 19 C18 OL A 1 -6.018 -2.260 -1.756 1.00 0.00 C +HETATM 20 H8R OL A 1 -6.117 -2.618 -2.753 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.918 -1.990 -1.732 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.413 -3.273 -0.754 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.109 -4.081 -1.123 1.00 0.00 H +HETATM 24 C110 OL A 1 -6.224 -3.232 0.554 1.00 0.00 C +HETATM 25 H10R OL A 1 -6.551 -4.117 1.205 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.362 -2.146 1.178 1.00 0.00 C +HETATM 27 H11R OL A 1 -4.354 -2.474 1.512 1.00 0.00 H +HETATM 28 H11S OL A 1 -5.005 -1.399 0.504 1.00 0.00 H +HETATM 29 C112 OL A 1 -6.033 -1.454 2.351 1.00 0.00 C +HETATM 30 H12R OL A 1 -7.104 -1.492 2.266 1.00 0.00 H +HETATM 31 H12S OL A 1 -5.933 -2.137 3.223 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.543 -0.156 2.576 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.451 -0.132 2.623 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.787 0.400 1.637 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.229 0.642 3.729 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.287 0.452 3.575 1.00 0.00 H +HETATM 37 H14S OL A 1 -6.029 0.216 4.701 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.025 2.141 3.793 1.00 0.00 C +HETATM 39 H15R OL A 1 -6.560 2.578 2.899 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.538 2.468 4.614 1.00 0.00 H +HETATM 41 C116 OL A 1 -4.601 2.593 3.725 1.00 0.00 C +HETATM 42 H16R OL A 1 -4.089 2.503 4.669 1.00 0.00 H +HETATM 43 H16S OL A 1 -4.101 1.964 3.065 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.419 3.997 3.161 1.00 0.00 C +HETATM 45 H17R OL A 1 -3.431 4.291 2.823 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.946 4.185 2.233 1.00 0.00 H +HETATM 47 C118 OL A 1 -4.982 5.072 4.108 1.00 0.00 C +HETATM 48 H18R OL A 1 -4.993 6.031 3.573 1.00 0.00 H +HETATM 49 H18S OL A 1 -4.317 5.199 5.002 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.018 4.934 4.380 1.00 0.00 H +TER 51 OL A 1 +HETATM 52 C11 PH- B 1 -4.582 3.991 -2.031 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.855 4.863 -2.751 1.00 0.00 O +HETATM 54 O11 PH- B 1 -3.782 2.933 -2.308 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.200 2.956 -3.606 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.663 3.929 -3.799 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.051 2.904 -4.246 1.00 0.00 H +HETATM 58 C2 PH- B 1 -2.444 1.674 -3.918 1.00 0.00 C +HETATM 59 HX PH- B 1 -3.080 0.823 -3.628 1.00 0.00 H +HETATM 60 C3 PH- B 1 -2.266 1.587 -5.453 1.00 0.00 C +HETATM 61 HA PH- B 1 -1.393 2.183 -5.763 1.00 0.00 H +HETATM 62 HB PH- B 1 -3.112 2.141 -5.959 1.00 0.00 H +HETATM 63 O31 PH- B 1 -2.136 0.240 -5.941 1.00 0.00 O +HETATM 64 P31 PH- B 1 -3.312 -0.776 -6.046 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.438 -1.228 -4.611 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.155 -2.093 -4.789 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.587 -0.174 -6.298 1.00 0.00 O +HETATM 68 O34 PH- B 1 -2.913 -2.058 -6.616 1.00 0.00 O +HETATM 69 O21 PH- B 1 -1.177 1.686 -3.282 1.00 0.00 O +HETATM 70 C21 PH- B 1 -0.309 2.718 -3.259 1.00 0.00 C +HETATM 71 O22 PH- B 1 -0.455 3.854 -3.794 1.00 0.00 O +TER 72 PH- B 1 +HETATM 73 C116 AR C 1 -2.049 -1.278 3.774 1.00 0.00 C +HETATM 74 H16R AR C 1 -2.610 -2.067 3.288 1.00 0.00 H +HETATM 75 H16S AR C 1 -2.784 -0.448 3.862 1.00 0.00 H +HETATM 76 C115 AR C 1 -1.506 -1.620 5.150 1.00 0.00 C +HETATM 77 H15R AR C 1 -0.816 -2.416 5.136 1.00 0.00 H +HETATM 78 C114 AR C 1 -1.871 -1.040 6.304 1.00 0.00 C +HETATM 79 H14R AR C 1 -1.399 -1.399 7.256 1.00 0.00 H +HETATM 80 C113 AR C 1 -2.705 0.194 6.467 1.00 0.00 C +HETATM 81 H13R AR C 1 -3.550 -0.103 7.031 1.00 0.00 H +HETATM 82 H13S AR C 1 -3.221 0.439 5.562 1.00 0.00 H +HETATM 83 C112 AR C 1 -1.926 1.305 7.072 1.00 0.00 C +HETATM 84 H12R AR C 1 -1.943 1.358 8.162 1.00 0.00 H +HETATM 85 C111 AR C 1 -1.396 2.316 6.375 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.953 3.126 6.998 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.210 2.313 4.886 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.081 1.958 4.328 1.00 0.00 H +HETATM 89 H10S AR C 1 -0.459 1.573 4.698 1.00 0.00 H +HETATM 90 C19 AR C 1 -0.710 3.577 4.328 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.338 4.264 5.134 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.612 3.965 3.060 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.177 4.904 2.732 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.998 3.098 1.848 1.00 0.00 C +HETATM 95 H7R AR C 1 -1.893 2.473 2.173 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.212 2.345 1.520 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.475 4.130 0.822 1.00 0.00 C +HETATM 98 H6R AR C 1 -2.429 4.494 1.021 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.894 4.465 -0.355 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.325 5.138 -1.098 1.00 0.00 H +HETATM 101 C14 AR C 1 0.438 4.010 -0.722 1.00 0.00 C +HETATM 102 H4R AR C 1 1.011 4.305 0.123 1.00 0.00 H +HETATM 103 H4S AR C 1 0.832 4.689 -1.487 1.00 0.00 H +HETATM 104 C13 AR C 1 0.771 2.560 -1.003 1.00 0.00 C +HETATM 105 H3R AR C 1 0.028 1.868 -0.534 1.00 0.00 H +HETATM 106 H3S AR C 1 1.712 2.300 -0.590 1.00 0.00 H +HETATM 107 C12 AR C 1 0.861 2.293 -2.439 1.00 0.00 C +HETATM 108 H2R AR C 1 1.703 2.748 -2.875 1.00 0.00 H +HETATM 109 H2S AR C 1 1.003 1.188 -2.627 1.00 0.00 H +HETATM 110 C117 AR C 1 -0.917 -1.021 2.724 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.133 -0.330 3.132 1.00 0.00 H +HETATM 112 H17S AR C 1 -0.314 -2.000 2.612 1.00 0.00 H +HETATM 113 C118 AR C 1 -1.340 -0.252 1.477 1.00 0.00 C +HETATM 114 H18R AR C 1 -2.136 0.423 1.851 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.587 0.422 1.098 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.850 -1.168 0.304 1.00 0.00 C +HETATM 117 H19R AR C 1 -1.016 -1.896 0.043 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.712 -1.743 0.625 1.00 0.00 H +HETATM 119 C120 AR C 1 -2.274 -0.364 -0.938 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.865 -1.023 -1.577 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.379 -0.082 -1.469 1.00 0.00 H +HETATM 122 H20T AR C 1 -2.795 0.543 -0.631 1.00 0.00 H +TER 123 AR C 1 +HETATM 124 C116 DHA D 1 1.706 -5.037 0.631 1.00 0.00 C +HETATM 125 H16R DHA D 1 2.131 -4.187 0.146 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.742 -6.365 0.041 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.874 -7.101 0.843 1.00 0.00 H +HETATM 128 H15S DHA D 1 2.548 -6.507 -0.706 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.420 -6.659 -0.626 1.00 0.00 C +HETATM 130 H14R DHA D 1 -0.162 -7.469 -0.158 1.00 0.00 H +HETATM 131 C113 DHA D 1 -0.055 -6.074 -1.705 1.00 0.00 C +HETATM 132 H13R DHA D 1 -0.972 -6.467 -2.169 1.00 0.00 H +HETATM 133 C112 DHA D 1 0.497 -4.896 -2.499 1.00 0.00 C +HETATM 134 H12R DHA D 1 0.502 -5.127 -3.605 1.00 0.00 H +HETATM 135 H12S DHA D 1 1.528 -4.581 -2.266 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.347 -3.725 -2.200 1.00 0.00 C +HETATM 137 H11R DHA D 1 -0.734 -3.649 -1.193 1.00 0.00 H +HETATM 138 C110 DHA D 1 -0.677 -2.745 -3.045 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.402 -1.988 -2.706 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.017 -2.462 -4.381 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.788 -1.984 -5.064 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.174 -3.368 -4.843 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.177 -1.589 -4.302 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.036 -0.692 -3.737 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.276 -1.643 -5.076 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.987 -0.779 -5.024 1.00 0.00 H +HETATM 147 C16 DHA D 1 2.600 -2.683 -6.100 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.655 -3.145 -6.615 1.00 0.00 H +HETATM 149 H6S DHA D 1 3.177 -2.159 -6.864 1.00 0.00 H +HETATM 150 C15 DHA D 1 3.496 -3.666 -5.437 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.569 -3.538 -5.778 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.310 -4.637 -4.530 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.267 -4.729 -4.171 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.380 -5.465 -3.741 1.00 0.00 C +HETATM 155 H3R DHA D 1 4.617 -6.395 -4.263 1.00 0.00 H +HETATM 156 H3S DHA D 1 3.848 -5.682 -2.799 1.00 0.00 H +HETATM 157 C12 DHA D 1 5.583 -4.812 -3.258 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.143 -4.670 -4.100 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.238 -5.370 -2.571 1.00 0.00 H +HETATM 160 C117 DHA D 1 1.279 -4.821 1.900 1.00 0.00 C +HETATM 161 H17R DHA D 1 1.287 -3.742 2.125 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.712 -5.752 2.914 1.00 0.00 C +HETATM 163 H18R DHA D 1 1.334 -6.655 3.000 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.793 -5.417 3.937 1.00 0.00 H +HETATM 165 C119 DHA D 1 -0.700 -6.137 2.769 1.00 0.00 C +HETATM 166 H19R DHA D 1 -0.918 -7.068 3.404 1.00 0.00 H +HETATM 167 C120 DHA D 1 -1.806 -5.672 2.153 1.00 0.00 C +HETATM 168 H20R DHA D 1 -2.796 -6.141 2.376 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.877 -4.478 1.275 1.00 0.00 C +HETATM 170 H21R DHA D 1 -2.371 -3.716 1.909 1.00 0.00 H +HETATM 171 H21S DHA D 1 -0.864 -4.223 0.859 1.00 0.00 H +HETATM 172 C122 DHA D 1 -2.807 -4.816 0.137 1.00 0.00 C +HETATM 173 H22R DHA D 1 -2.964 -4.049 -0.492 1.00 0.00 H +HETATM 174 H22S DHA D 1 -3.847 -5.124 0.556 1.00 0.00 H +HETATM 175 H22T DHA D 1 -2.401 -5.624 -0.492 1.00 0.00 H +TER 176 DHA D 1 +HETATM 177 C11 PS E 1 5.146 -3.423 -2.747 1.00 0.00 C +HETATM 178 O12 PS E 1 5.807 -2.448 -3.094 1.00 0.00 O +HETATM 179 O11 PS E 1 4.171 -3.373 -1.826 1.00 0.00 O +HETATM 180 C1 PS E 1 3.276 -2.203 -1.708 1.00 0.00 C +HETATM 181 HR PS E 1 2.333 -2.549 -1.152 1.00 0.00 H +HETATM 182 HS PS E 1 2.900 -1.887 -2.636 1.00 0.00 H +HETATM 183 C2 PS E 1 3.886 -1.062 -0.878 1.00 0.00 C +HETATM 184 HX PS E 1 3.100 -0.379 -0.676 1.00 0.00 H +HETATM 185 C3 PS E 1 4.473 -1.555 0.453 1.00 0.00 C +HETATM 186 HA PS E 1 5.531 -1.621 0.434 1.00 0.00 H +HETATM 187 HB PS E 1 3.971 -2.546 0.711 1.00 0.00 H +HETATM 188 O31 PS E 1 4.232 -0.562 1.442 1.00 0.00 O +HETATM 189 P31 PS E 1 2.812 -0.259 2.067 1.00 0.00 P +HETATM 190 O32 PS E 1 3.165 -0.502 3.636 1.00 0.00 O +HETATM 191 C31 PS E 1 3.697 0.450 4.479 1.00 0.00 C +HETATM 192 H1A PS E 1 4.510 1.045 3.961 1.00 0.00 H +HETATM 193 H1B PS E 1 4.132 -0.172 5.252 1.00 0.00 H +HETATM 194 C32 PS E 1 2.681 1.437 4.964 1.00 0.00 C +HETATM 195 H2A PS E 1 1.930 0.895 5.447 1.00 0.00 H +HETATM 196 N31 PS E 1 2.051 2.386 3.962 1.00 0.00 N +HETATM 197 HN1A PS E 1 1.044 2.223 3.829 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.112 3.431 4.249 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.572 2.209 3.099 1.00 0.00 H +HETATM 200 C33 PS E 1 3.274 2.323 6.003 1.00 0.00 C +HETATM 201 O33 PS E 1 1.833 -1.297 1.582 1.00 0.00 O +HETATM 202 O34 PS E 1 2.588 1.146 1.788 1.00 0.00 O +HETATM 203 O21 PS E 1 4.888 -0.307 -1.561 1.00 0.00 O +HETATM 204 C21 PS E 1 4.569 0.480 -2.605 1.00 0.00 C +HETATM 205 O22 PS E 1 3.496 0.669 -3.088 1.00 0.00 O +HETATM 206 O35 PS E 1 2.879 3.461 6.005 1.00 0.00 O +HETATM 207 O36 PS E 1 4.008 1.830 6.802 1.00 0.00 O +TER 208 PS E 1 +HETATM 209 H12T LAL F 1 7.537 1.343 0.336 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.001 0.682 1.076 1.00 0.00 C +HETATM 211 H12R LAL F 1 9.004 1.061 1.144 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.006 -0.322 0.636 1.00 0.00 H +HETATM 213 C111 LAL F 1 7.361 0.715 2.518 1.00 0.00 C +HETATM 214 H11R LAL F 1 8.033 0.499 3.285 1.00 0.00 H +HETATM 215 H11S LAL F 1 6.479 0.051 2.561 1.00 0.00 H +HETATM 216 C110 LAL F 1 6.837 2.141 2.857 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.700 2.849 3.061 1.00 0.00 H +HETATM 218 H10S LAL F 1 6.302 2.135 3.822 1.00 0.00 H +HETATM 219 C19 LAL F 1 5.806 2.754 1.899 1.00 0.00 C +HETATM 220 H9R LAL F 1 5.082 1.985 1.731 1.00 0.00 H +HETATM 221 H9S LAL F 1 6.351 3.086 0.984 1.00 0.00 H +HETATM 222 C18 LAL F 1 5.124 4.024 2.381 1.00 0.00 C +HETATM 223 H8R LAL F 1 5.840 4.794 2.583 1.00 0.00 H +HETATM 224 H8S LAL F 1 4.494 3.820 3.236 1.00 0.00 H +HETATM 225 C17 LAL F 1 4.167 4.561 1.268 1.00 0.00 C +HETATM 226 H7R LAL F 1 3.610 5.327 1.833 1.00 0.00 H +HETATM 227 H7S LAL F 1 3.407 3.782 1.066 1.00 0.00 H +HETATM 228 C16 LAL F 1 4.894 5.296 0.025 1.00 0.00 C +HETATM 229 H6R LAL F 1 5.962 5.427 0.196 1.00 0.00 H +HETATM 230 H6S LAL F 1 4.525 6.339 -0.141 1.00 0.00 H +HETATM 231 C15 LAL F 1 4.766 4.687 -1.400 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.273 5.387 -1.985 1.00 0.00 H +HETATM 233 H5S LAL F 1 3.723 4.515 -1.690 1.00 0.00 H +HETATM 234 C14 LAL F 1 5.393 3.291 -1.496 1.00 0.00 C +HETATM 235 H4R LAL F 1 4.820 2.627 -0.915 1.00 0.00 H +HETATM 236 H4S LAL F 1 6.450 3.347 -1.167 1.00 0.00 H +HETATM 237 C13 LAL F 1 5.519 2.732 -2.928 1.00 0.00 C +HETATM 238 H3R LAL F 1 4.608 3.034 -3.477 1.00 0.00 H +HETATM 239 H3S LAL F 1 6.273 3.218 -3.528 1.00 0.00 H +HETATM 240 C12 LAL F 1 5.745 1.223 -3.004 1.00 0.00 C +HETATM 241 H2R LAL F 1 5.933 1.067 -4.071 1.00 0.00 H +HETATM 242 H2S LAL F 1 6.561 1.145 -2.290 1.00 0.00 H +TER 243 LAL F 1 +ENDMDL +MODEL 5 +HETATM 1 C12 OL A 1 -4.803 4.090 -0.787 1.00 0.00 C +HETATM 2 H2R OL A 1 -5.578 4.838 -0.704 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.150 4.440 0.070 1.00 0.00 H +HETATM 4 C13 OL A 1 -5.341 2.664 -0.555 1.00 0.00 C +HETATM 5 H3R OL A 1 -4.490 1.945 -0.525 1.00 0.00 H +HETATM 6 H3S OL A 1 -5.635 2.780 0.490 1.00 0.00 H +HETATM 7 C14 OL A 1 -6.528 2.269 -1.423 1.00 0.00 C +HETATM 8 H4R OL A 1 -7.210 1.482 -0.886 1.00 0.00 H +HETATM 9 H4S OL A 1 -7.227 3.094 -1.623 1.00 0.00 H +HETATM 10 C15 OL A 1 -6.071 1.508 -2.656 1.00 0.00 C +HETATM 11 H5R OL A 1 -5.478 2.112 -3.371 1.00 0.00 H +HETATM 12 H5S OL A 1 -6.961 1.215 -3.214 1.00 0.00 H +HETATM 13 C16 OL A 1 -5.354 0.130 -2.462 1.00 0.00 C +HETATM 14 H6R OL A 1 -5.017 -0.170 -3.463 1.00 0.00 H +HETATM 15 H6S OL A 1 -4.473 0.273 -1.812 1.00 0.00 H +HETATM 16 C17 OL A 1 -6.276 -0.926 -1.718 1.00 0.00 C +HETATM 17 H7R OL A 1 -6.454 -0.554 -0.678 1.00 0.00 H +HETATM 18 H7S OL A 1 -7.237 -0.994 -2.166 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.726 -2.313 -1.524 1.00 0.00 C +HETATM 20 H8R OL A 1 -5.578 -2.857 -2.461 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.697 -2.126 -1.225 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.578 -3.067 -0.526 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.311 -3.738 -1.006 1.00 0.00 H +HETATM 24 C110 OL A 1 -6.399 -3.134 0.808 1.00 0.00 C +HETATM 25 H10R OL A 1 -7.114 -3.698 1.456 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.461 -2.311 1.629 1.00 0.00 C +HETATM 27 H11R OL A 1 -4.761 -2.775 2.363 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.860 -1.803 0.827 1.00 0.00 H +HETATM 29 C112 OL A 1 -6.301 -1.219 2.278 1.00 0.00 C +HETATM 30 H12R OL A 1 -7.007 -0.944 1.493 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.992 -1.678 3.025 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.442 -0.074 2.868 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.576 -0.454 3.459 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.103 0.434 1.995 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.259 0.786 3.793 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.301 0.625 3.440 1.00 0.00 H +HETATM 37 H14S OL A 1 -6.189 0.412 4.843 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.048 2.329 3.835 1.00 0.00 C +HETATM 39 H15R OL A 1 -6.770 2.738 3.122 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.307 2.680 4.820 1.00 0.00 H +HETATM 41 C116 OL A 1 -4.633 2.769 3.574 1.00 0.00 C +HETATM 42 H16R OL A 1 -4.005 2.177 4.246 1.00 0.00 H +HETATM 43 H16S OL A 1 -4.319 2.473 2.572 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.385 4.309 3.712 1.00 0.00 C +HETATM 45 H17R OL A 1 -3.515 4.663 3.186 1.00 0.00 H +HETATM 46 H17S OL A 1 -5.220 4.886 3.363 1.00 0.00 H +HETATM 47 C118 OL A 1 -4.419 4.632 5.208 1.00 0.00 C +HETATM 48 H18R OL A 1 -3.874 5.520 5.503 1.00 0.00 H +HETATM 49 H18S OL A 1 -4.074 3.782 5.769 1.00 0.00 H +HETATM 50 H18T OL A 1 -5.494 4.709 5.328 1.00 0.00 H +TER 51 OL A 1 +HETATM 52 C11 PH- B 1 -4.179 4.309 -2.087 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.565 5.190 -2.833 1.00 0.00 O +HETATM 54 O11 PH- B 1 -3.267 3.366 -2.434 1.00 0.00 O +HETATM 55 C1 PH- B 1 -2.895 3.252 -3.811 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.345 4.107 -4.259 1.00 0.00 H +HETATM 57 HS PH- B 1 -3.818 3.086 -4.365 1.00 0.00 H +HETATM 58 C2 PH- B 1 -2.157 1.869 -4.018 1.00 0.00 C +HETATM 59 HX PH- B 1 -2.849 1.063 -3.821 1.00 0.00 H +HETATM 60 C3 PH- B 1 -1.728 1.515 -5.478 1.00 0.00 C +HETATM 61 HA PH- B 1 -0.760 1.894 -5.697 1.00 0.00 H +HETATM 62 HB PH- B 1 -2.419 2.064 -6.078 1.00 0.00 H +HETATM 63 O31 PH- B 1 -1.826 0.144 -5.991 1.00 0.00 O +HETATM 64 P31 PH- B 1 -3.232 -0.657 -6.321 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.369 -1.513 -5.078 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.127 -2.332 -5.579 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.358 0.229 -6.402 1.00 0.00 O +HETATM 68 O34 PH- B 1 -3.018 -1.872 -7.118 1.00 0.00 O +HETATM 69 O21 PH- B 1 -1.126 1.812 -3.005 1.00 0.00 O +HETATM 70 C21 PH- B 1 -0.105 2.642 -3.050 1.00 0.00 C +HETATM 71 O22 PH- B 1 -0.048 3.684 -3.679 1.00 0.00 O +TER 72 PH- B 1 +HETATM 73 C116 AR C 1 -1.814 -1.323 4.153 1.00 0.00 C +HETATM 74 H16R AR C 1 -2.368 -2.108 3.679 1.00 0.00 H +HETATM 75 H16S AR C 1 -2.525 -0.402 4.227 1.00 0.00 H +HETATM 76 C115 AR C 1 -1.133 -1.802 5.360 1.00 0.00 C +HETATM 77 H15R AR C 1 -0.709 -2.787 5.215 1.00 0.00 H +HETATM 78 C114 AR C 1 -1.188 -1.230 6.573 1.00 0.00 C +HETATM 79 H14R AR C 1 -0.867 -1.838 7.428 1.00 0.00 H +HETATM 80 C113 AR C 1 -1.663 0.128 6.880 1.00 0.00 C +HETATM 81 H13R AR C 1 -2.212 0.209 7.753 1.00 0.00 H +HETATM 82 H13S AR C 1 -2.289 0.301 6.029 1.00 0.00 H +HETATM 83 C112 AR C 1 -0.525 1.091 7.025 1.00 0.00 C +HETATM 84 H12R AR C 1 0.125 0.882 7.873 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.328 2.160 6.163 1.00 0.00 C +HETATM 86 H11R AR C 1 0.548 2.765 6.343 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.075 2.503 4.946 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.165 2.446 5.231 1.00 0.00 H +HETATM 89 H10S AR C 1 -0.896 1.715 4.209 1.00 0.00 H +HETATM 90 C19 AR C 1 -0.731 3.906 4.506 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.468 4.580 5.299 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.783 4.252 3.226 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.536 5.307 2.990 1.00 0.00 H +HETATM 94 C17 AR C 1 -1.116 3.304 2.048 1.00 0.00 C +HETATM 95 H7R AR C 1 -1.928 2.652 2.200 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.168 2.794 1.908 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.413 4.171 0.840 1.00 0.00 C +HETATM 98 H6R AR C 1 -2.338 4.697 0.784 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.585 4.366 -0.166 1.00 0.00 C +HETATM 100 H5R AR C 1 -0.784 5.012 -1.047 1.00 0.00 H +HETATM 101 C14 AR C 1 0.821 3.739 -0.282 1.00 0.00 C +HETATM 102 H4R AR C 1 1.241 3.617 0.750 1.00 0.00 H +HETATM 103 H4S AR C 1 1.535 4.427 -0.718 1.00 0.00 H +HETATM 104 C13 AR C 1 0.947 2.342 -0.776 1.00 0.00 C +HETATM 105 H3R AR C 1 0.183 1.752 -0.298 1.00 0.00 H +HETATM 106 H3S AR C 1 1.860 1.887 -0.358 1.00 0.00 H +HETATM 107 C12 AR C 1 1.037 2.094 -2.222 1.00 0.00 C +HETATM 108 H2R AR C 1 1.913 2.635 -2.596 1.00 0.00 H +HETATM 109 H2S AR C 1 1.110 0.979 -2.322 1.00 0.00 H +HETATM 110 C117 AR C 1 -0.709 -0.864 3.260 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.082 -0.121 3.732 1.00 0.00 H +HETATM 112 H17S AR C 1 -0.092 -1.743 3.023 1.00 0.00 H +HETATM 113 C118 AR C 1 -1.209 -0.209 1.985 1.00 0.00 C +HETATM 114 H18R AR C 1 -2.125 0.332 2.185 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.502 0.482 1.675 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.484 -1.049 0.849 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.834 -1.867 0.693 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.342 -1.633 1.122 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.859 -0.377 -0.485 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.449 -1.008 -1.059 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.942 -0.079 -0.951 1.00 0.00 H +HETATM 122 H20T AR C 1 -2.580 0.420 -0.394 1.00 0.00 H +TER 123 AR C 1 +HETATM 124 C116 DHA D 1 1.732 -4.600 0.501 1.00 0.00 C +HETATM 125 H16R DHA D 1 2.089 -3.910 -0.188 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.786 -6.043 -0.009 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.157 -6.795 0.818 1.00 0.00 H +HETATM 128 H15S DHA D 1 2.404 -6.253 -0.863 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.403 -6.441 -0.487 1.00 0.00 C +HETATM 130 H14R DHA D 1 -0.080 -7.247 0.041 1.00 0.00 H +HETATM 131 C113 DHA D 1 -0.321 -5.974 -1.558 1.00 0.00 C +HETATM 132 H13R DHA D 1 -1.274 -6.489 -1.803 1.00 0.00 H +HETATM 133 C112 DHA D 1 0.163 -4.925 -2.497 1.00 0.00 C +HETATM 134 H12R DHA D 1 -0.026 -5.207 -3.491 1.00 0.00 H +HETATM 135 H12S DHA D 1 1.253 -4.796 -2.387 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.680 -3.769 -2.161 1.00 0.00 C +HETATM 137 H11R DHA D 1 -0.994 -3.674 -1.149 1.00 0.00 H +HETATM 138 C110 DHA D 1 -0.949 -2.764 -3.001 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.510 -1.916 -2.627 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.459 -2.636 -4.467 1.00 0.00 C +HETATM 141 H9R DHA D 1 -1.329 -2.376 -5.041 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.216 -3.651 -4.797 1.00 0.00 H +HETATM 143 C18 DHA D 1 0.636 -1.676 -4.583 1.00 0.00 C +HETATM 144 H8R DHA D 1 0.452 -0.692 -4.215 1.00 0.00 H +HETATM 145 C17 DHA D 1 1.821 -1.857 -5.140 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.490 -1.029 -5.164 1.00 0.00 H +HETATM 147 C16 DHA D 1 2.272 -3.030 -5.956 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.453 -3.692 -6.156 1.00 0.00 H +HETATM 149 H6S DHA D 1 2.604 -2.613 -6.888 1.00 0.00 H +HETATM 150 C15 DHA D 1 3.410 -3.688 -5.249 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.406 -3.177 -5.280 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.223 -4.785 -4.537 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.336 -5.351 -4.707 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.103 -5.389 -3.535 1.00 0.00 C +HETATM 155 H3R DHA D 1 4.383 -6.390 -3.729 1.00 0.00 H +HETATM 156 H3S DHA D 1 3.493 -5.565 -2.653 1.00 0.00 H +HETATM 157 C12 DHA D 1 5.272 -4.528 -3.079 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.080 -4.605 -3.792 1.00 0.00 H +HETATM 159 H2S DHA D 1 5.776 -4.748 -2.093 1.00 0.00 H +HETATM 160 C117 DHA D 1 1.254 -4.225 1.701 1.00 0.00 C +HETATM 161 H17R DHA D 1 1.167 -3.170 1.948 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.911 -5.000 2.940 1.00 0.00 C +HETATM 163 H18R DHA D 1 1.865 -5.346 3.441 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.550 -4.312 3.725 1.00 0.00 H +HETATM 165 C119 DHA D 1 -0.139 -6.107 2.744 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.155 -7.103 2.917 1.00 0.00 H +HETATM 167 C120 DHA D 1 -1.398 -5.947 2.415 1.00 0.00 C +HETATM 168 H20R DHA D 1 -2.063 -6.813 2.274 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.970 -4.588 2.139 1.00 0.00 C +HETATM 170 H21R DHA D 1 -2.461 -4.358 3.086 1.00 0.00 H +HETATM 171 H21S DHA D 1 -1.188 -3.904 1.984 1.00 0.00 H +HETATM 172 C122 DHA D 1 -2.842 -4.579 0.912 1.00 0.00 C +HETATM 173 H22R DHA D 1 -2.908 -3.692 0.414 1.00 0.00 H +HETATM 174 H22S DHA D 1 -3.850 -4.877 1.204 1.00 0.00 H +HETATM 175 H22T DHA D 1 -2.457 -5.226 0.181 1.00 0.00 H +TER 176 DHA D 1 +HETATM 177 C11 PS E 1 4.970 -3.114 -2.840 1.00 0.00 C +HETATM 178 O12 PS E 1 5.489 -2.181 -3.484 1.00 0.00 O +HETATM 179 O11 PS E 1 4.031 -3.104 -1.976 1.00 0.00 O +HETATM 180 C1 PS E 1 3.201 -1.926 -1.775 1.00 0.00 C +HETATM 181 HR PS E 1 2.264 -2.181 -1.280 1.00 0.00 H +HETATM 182 HS PS E 1 2.900 -1.452 -2.742 1.00 0.00 H +HETATM 183 C2 PS E 1 3.851 -0.796 -0.971 1.00 0.00 C +HETATM 184 HX PS E 1 2.985 -0.146 -0.692 1.00 0.00 H +HETATM 185 C3 PS E 1 4.535 -1.369 0.290 1.00 0.00 C +HETATM 186 HA PS E 1 5.530 -1.783 0.134 1.00 0.00 H +HETATM 187 HB PS E 1 3.984 -2.254 0.610 1.00 0.00 H +HETATM 188 O31 PS E 1 4.537 -0.432 1.370 1.00 0.00 O +HETATM 189 P31 PS E 1 3.112 -0.012 2.112 1.00 0.00 P +HETATM 190 O32 PS E 1 3.529 -0.319 3.619 1.00 0.00 O +HETATM 191 C31 PS E 1 3.984 0.681 4.482 1.00 0.00 C +HETATM 192 H1A PS E 1 4.732 1.361 4.004 1.00 0.00 H +HETATM 193 H1B PS E 1 4.528 0.161 5.197 1.00 0.00 H +HETATM 194 C32 PS E 1 2.722 1.358 5.126 1.00 0.00 C +HETATM 195 H2A PS E 1 2.020 0.641 5.540 1.00 0.00 H +HETATM 196 N31 PS E 1 1.979 2.303 4.152 1.00 0.00 N +HETATM 197 HN1A PS E 1 2.066 1.905 3.175 1.00 0.00 H +HETATM 198 HN1B PS E 1 0.948 2.531 4.323 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.551 3.157 4.180 1.00 0.00 H +HETATM 200 C33 PS E 1 3.139 2.158 6.314 1.00 0.00 C +HETATM 201 O33 PS E 1 1.993 -0.919 1.775 1.00 0.00 O +HETATM 202 O34 PS E 1 2.981 1.498 1.931 1.00 0.00 O +HETATM 203 O21 PS E 1 4.835 -0.122 -1.822 1.00 0.00 O +HETATM 204 C21 PS E 1 4.483 0.720 -2.850 1.00 0.00 C +HETATM 205 O22 PS E 1 3.417 0.739 -3.287 1.00 0.00 O +HETATM 206 O35 PS E 1 3.344 3.358 6.086 1.00 0.00 O +HETATM 207 O36 PS E 1 2.784 1.754 7.416 1.00 0.00 O +TER 208 PS E 1 +HETATM 209 H12T LAL F 1 7.925 0.510 1.005 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.168 0.176 1.997 1.00 0.00 C +HETATM 211 H12R LAL F 1 9.283 0.231 2.241 1.00 0.00 H +HETATM 212 H12S LAL F 1 7.928 -0.890 1.972 1.00 0.00 H +HETATM 213 C111 LAL F 1 7.423 0.850 3.088 1.00 0.00 C +HETATM 214 H11R LAL F 1 7.881 0.537 4.079 1.00 0.00 H +HETATM 215 H11S LAL F 1 6.393 0.387 2.930 1.00 0.00 H +HETATM 216 C110 LAL F 1 7.352 2.331 3.091 1.00 0.00 C +HETATM 217 H10R LAL F 1 8.373 2.781 2.918 1.00 0.00 H +HETATM 218 H10S LAL F 1 7.045 2.772 4.123 1.00 0.00 H +HETATM 219 C19 LAL F 1 6.367 2.844 2.007 1.00 0.00 C +HETATM 220 H9R LAL F 1 5.976 2.071 1.332 1.00 0.00 H +HETATM 221 H9S LAL F 1 7.046 3.358 1.298 1.00 0.00 H +HETATM 222 C18 LAL F 1 5.324 3.833 2.460 1.00 0.00 C +HETATM 223 H8R LAL F 1 5.734 4.531 3.130 1.00 0.00 H +HETATM 224 H8S LAL F 1 4.523 3.277 3.017 1.00 0.00 H +HETATM 225 C17 LAL F 1 4.504 4.503 1.323 1.00 0.00 C +HETATM 226 H7R LAL F 1 3.802 5.234 1.712 1.00 0.00 H +HETATM 227 H7S LAL F 1 3.888 3.697 0.989 1.00 0.00 H +HETATM 228 C16 LAL F 1 5.303 5.278 0.290 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.346 5.268 0.413 1.00 0.00 H +HETATM 230 H6S LAL F 1 5.000 6.319 0.542 1.00 0.00 H +HETATM 231 C15 LAL F 1 4.972 4.804 -1.105 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.443 5.506 -1.729 1.00 0.00 H +HETATM 233 H5S LAL F 1 3.867 4.760 -1.189 1.00 0.00 H +HETATM 234 C14 LAL F 1 5.266 3.322 -1.500 1.00 0.00 C +HETATM 235 H4R LAL F 1 4.637 2.723 -0.909 1.00 0.00 H +HETATM 236 H4S LAL F 1 6.302 3.112 -1.215 1.00 0.00 H +HETATM 237 C13 LAL F 1 5.243 3.093 -3.063 1.00 0.00 C +HETATM 238 H3R LAL F 1 4.218 3.331 -3.532 1.00 0.00 H +HETATM 239 H3S LAL F 1 5.981 3.708 -3.625 1.00 0.00 H +HETATM 240 C12 LAL F 1 5.582 1.579 -3.378 1.00 0.00 C +HETATM 241 H2R LAL F 1 5.573 1.502 -4.378 1.00 0.00 H +HETATM 242 H2S LAL F 1 6.581 1.366 -2.938 1.00 0.00 H +TER 243 LAL F 1 +ENDMDL +CONECT 1 2 3 4 52 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 5 6 7 +CONECT 5 4 +CONECT 6 4 +CONECT 7 4 8 9 10 +CONECT 8 7 +CONECT 9 7 +CONECT 10 7 11 12 13 +CONECT 11 10 +CONECT 12 10 +CONECT 13 10 14 15 16 +CONECT 14 13 +CONECT 15 13 +CONECT 16 13 17 18 19 +CONECT 17 16 +CONECT 18 16 +CONECT 19 16 20 21 22 +CONECT 20 19 +CONECT 21 19 +CONECT 22 19 23 24 +CONECT 23 22 +CONECT 24 22 25 26 +CONECT 25 24 +CONECT 26 24 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 +CONECT 52 1 53 54 +CONECT 53 52 +CONECT 54 52 55 +CONECT 55 54 56 57 58 +CONECT 56 55 +CONECT 57 55 +CONECT 58 55 59 60 69 +CONECT 59 58 +CONECT 60 58 61 62 63 +CONECT 61 60 +CONECT 62 60 +CONECT 63 60 64 +CONECT 64 63 65 67 68 +CONECT 65 64 66 +CONECT 66 65 +CONECT 67 64 +CONECT 68 64 +CONECT 69 58 70 +CONECT 70 69 71 107 +CONECT 71 70 +CONECT 73 74 75 76 110 +CONECT 74 73 +CONECT 75 73 +CONECT 76 73 77 78 +CONECT 77 76 +CONECT 78 76 79 80 +CONECT 79 78 +CONECT 80 78 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 85 +CONECT 84 83 +CONECT 85 83 86 87 +CONECT 86 85 +CONECT 87 85 88 89 90 +CONECT 88 87 +CONECT 89 87 +CONECT 90 87 91 92 +CONECT 91 90 +CONECT 92 90 93 94 +CONECT 93 92 +CONECT 94 92 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 +CONECT 98 97 +CONECT 99 97 100 101 +CONECT 100 99 +CONECT 101 99 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 106 107 +CONECT 105 104 +CONECT 106 104 +CONECT 107 70 104 108 109 +CONECT 108 107 +CONECT 109 107 +CONECT 110 73 111 112 113 +CONECT 111 110 +CONECT 112 110 +CONECT 113 110 114 115 116 +CONECT 114 113 +CONECT 115 113 +CONECT 116 113 117 118 119 +CONECT 117 116 +CONECT 118 116 +CONECT 119 116 120 121 122 +CONECT 120 119 +CONECT 121 119 +CONECT 122 119 +CONECT 124 125 126 160 +CONECT 125 124 +CONECT 126 124 127 128 129 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 130 131 +CONECT 130 129 +CONECT 131 129 132 133 +CONECT 132 131 +CONECT 133 131 134 135 136 +CONECT 134 133 +CONECT 135 133 +CONECT 136 133 137 138 +CONECT 137 136 +CONECT 138 136 139 140 +CONECT 139 138 +CONECT 140 138 141 142 143 +CONECT 141 140 +CONECT 142 140 +CONECT 143 140 144 145 +CONECT 144 143 +CONECT 145 143 146 147 +CONECT 146 145 +CONECT 147 145 148 149 150 +CONECT 148 147 +CONECT 149 147 +CONECT 150 147 151 152 +CONECT 151 150 +CONECT 152 150 153 154 +CONECT 153 152 +CONECT 154 152 155 156 157 +CONECT 155 154 +CONECT 156 154 +CONECT 157 154 158 159 177 +CONECT 158 157 +CONECT 159 157 +CONECT 160 124 161 162 +CONECT 161 160 +CONECT 162 160 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 167 +CONECT 166 165 +CONECT 167 165 168 169 +CONECT 168 167 +CONECT 169 167 170 171 172 +CONECT 170 169 +CONECT 171 169 +CONECT 172 169 173 174 175 +CONECT 173 172 +CONECT 174 172 +CONECT 175 172 +CONECT 177 157 178 179 +CONECT 178 177 +CONECT 179 177 180 +CONECT 180 179 181 182 183 +CONECT 181 180 +CONECT 182 180 +CONECT 183 180 184 185 203 +CONECT 184 183 +CONECT 185 183 186 187 188 +CONECT 186 185 +CONECT 187 185 +CONECT 188 185 189 +CONECT 189 188 190 201 202 +CONECT 190 189 191 +CONECT 191 190 192 193 194 +CONECT 192 191 +CONECT 193 191 +CONECT 194 191 195 196 200 +CONECT 195 194 +CONECT 196 194 197 198 199 +CONECT 197 196 +CONECT 198 196 +CONECT 199 196 +CONECT 200 194 206 207 +CONECT 201 189 +CONECT 202 189 +CONECT 203 183 204 +CONECT 204 203 205 240 +CONECT 205 204 +CONECT 206 200 +CONECT 207 200 +CONECT 209 210 +CONECT 210 209 211 212 213 +CONECT 211 210 +CONECT 212 210 +CONECT 213 210 214 215 216 +CONECT 214 213 +CONECT 215 213 +CONECT 216 213 217 218 219 +CONECT 217 216 +CONECT 218 216 +CONECT 219 216 220 221 222 +CONECT 220 219 +CONECT 221 219 +CONECT 222 219 223 224 225 +CONECT 223 222 +CONECT 224 222 +CONECT 225 222 226 227 228 +CONECT 226 225 +CONECT 227 225 +CONECT 228 225 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 231 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 204 237 241 242 +CONECT 241 240 +CONECT 242 240 +END diff --git a/amber/test/cases/lipid.04/test.0.leap b/amber/test/cases/lipid.04/test.0.leap new file mode 100644 index 00000000..7e00e972 --- /dev/null +++ b/amber/test/cases/lipid.04/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { MY PGR PA } +chain_2 = sequence { ST PGR OL } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.04/test.1.leap b/amber/test/cases/lipid.04/test.1.leap new file mode 100644 index 00000000..4c6d828e --- /dev/null +++ b/amber/test/cases/lipid.04/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.lipid21 +chain_1 = sequence { MY PGR PA } +chain_2 = sequence { ST PGR OL } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.04/test.json b/amber/test/cases/lipid.04/test.json new file mode 100644 index 00000000..97a49399 --- /dev/null +++ b/amber/test/cases/lipid.04/test.json @@ -0,0 +1,18 @@ +[ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.04/test.pdb b/amber/test/cases/lipid.04/test.pdb new file mode 100644 index 00000000..1d06bae9 --- /dev/null +++ b/amber/test/cases/lipid.04/test.pdb @@ -0,0 +1,1542 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 H14T MY A 1 0.552 0.309 6.321 1.00 0.00 H +HETATM 2 C114 MY A 1 1.250 0.860 5.836 1.00 0.00 C +HETATM 3 H14R MY A 1 1.325 1.784 6.065 1.00 0.00 H +HETATM 4 H14S MY A 1 0.727 0.737 4.922 1.00 0.00 H +HETATM 5 C113 MY A 1 2.734 0.109 5.522 1.00 0.00 C +HETATM 6 H13R MY A 1 3.475 0.678 6.158 1.00 0.00 H +HETATM 7 H13S MY A 1 3.284 0.441 4.572 1.00 0.00 H +HETATM 8 C112 MY A 1 2.709 -1.286 5.815 1.00 0.00 C +HETATM 9 H12R MY A 1 2.536 -1.294 6.753 1.00 0.00 H +HETATM 10 H12S MY A 1 3.842 -1.790 5.695 1.00 0.00 H +HETATM 11 C111 MY A 1 1.747 -2.235 5.144 1.00 0.00 C +HETATM 12 H11R MY A 1 1.370 -1.635 4.312 1.00 0.00 H +HETATM 13 H11S MY A 1 1.074 -2.530 5.995 1.00 0.00 H +HETATM 14 C110 MY A 1 2.049 -3.641 4.694 1.00 0.00 C +HETATM 15 H10R MY A 1 2.512 -4.427 5.432 1.00 0.00 H +HETATM 16 H10S MY A 1 2.558 -3.214 3.876 1.00 0.00 H +HETATM 17 C19 MY A 1 0.666 -4.544 4.399 1.00 0.00 C +HETATM 18 H9R MY A 1 0.208 -3.817 3.820 1.00 0.00 H +HETATM 19 H9S MY A 1 -0.039 -4.748 5.195 1.00 0.00 H +HETATM 20 C18 MY A 1 0.872 -5.825 3.625 1.00 0.00 C +HETATM 21 H8R MY A 1 0.966 -6.736 4.446 1.00 0.00 H +HETATM 22 H8S MY A 1 1.784 -5.528 3.005 1.00 0.00 H +HETATM 23 C17 MY A 1 -0.091 -6.140 2.653 1.00 0.00 C +HETATM 24 H7R MY A 1 0.396 -6.398 1.755 1.00 0.00 H +HETATM 25 H7S MY A 1 -0.211 -5.319 1.891 1.00 0.00 H +HETATM 26 C16 MY A 1 -1.335 -7.059 2.707 1.00 0.00 C +HETATM 27 H6R MY A 1 -0.896 -7.263 3.782 1.00 0.00 H +HETATM 28 H6S MY A 1 -1.280 -8.079 2.224 1.00 0.00 H +HETATM 29 C15 MY A 1 -2.662 -6.351 2.466 1.00 0.00 C +HETATM 30 H5R MY A 1 -2.877 -6.041 1.317 1.00 0.00 H +HETATM 31 H5S MY A 1 -3.306 -6.878 1.840 1.00 0.00 H +HETATM 32 C14 MY A 1 -3.346 -5.992 3.883 1.00 0.00 C +HETATM 33 H4R MY A 1 -3.631 -6.980 4.207 1.00 0.00 H +HETATM 34 H4S MY A 1 -2.502 -6.113 4.361 1.00 0.00 H +HETATM 35 C13 MY A 1 -3.879 -4.542 4.345 1.00 0.00 C +HETATM 36 H3R MY A 1 -4.726 -3.843 4.358 1.00 0.00 H +HETATM 37 H3S MY A 1 -3.279 -4.080 3.423 1.00 0.00 H +HETATM 38 C12 MY A 1 -3.090 -3.461 5.155 1.00 0.00 C +HETATM 39 H2R MY A 1 -1.794 -3.280 4.629 1.00 0.00 H +HETATM 40 H2S MY A 1 -2.904 -3.657 6.081 1.00 0.00 H +TER 41 MY A 1 +HETATM 42 C11 PGR B 1 -3.761 -2.062 5.183 1.00 0.00 C +HETATM 43 O12 PGR B 1 -4.946 -1.739 5.372 1.00 0.00 O +HETATM 44 O11 PGR B 1 -2.977 -1.098 4.677 1.00 0.00 O +HETATM 45 C1 PGR B 1 -3.411 0.245 4.521 1.00 0.00 C +HETATM 46 HR PGR B 1 -4.439 0.613 4.045 1.00 0.00 H +HETATM 47 HS PGR B 1 -3.573 0.258 5.501 1.00 0.00 H +HETATM 48 C2 PGR B 1 -2.170 1.023 4.205 1.00 0.00 C +HETATM 49 HX PGR B 1 -1.777 1.442 5.099 1.00 0.00 H +HETATM 50 C3 PGR B 1 -1.226 0.478 3.020 1.00 0.00 C +HETATM 51 HA PGR B 1 -0.721 -0.611 3.176 1.00 0.00 H +HETATM 52 HB PGR B 1 -0.575 1.196 2.590 1.00 0.00 H +HETATM 53 O31 PGR B 1 -1.915 0.043 1.728 1.00 0.00 O +HETATM 54 P31 PGR B 1 -2.151 -1.485 1.107 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.408 -1.706 1.709 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.747 -1.479 1.045 1.00 0.00 C +HETATM 57 H1A PGR B 1 -4.853 -0.572 0.601 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.508 -2.166 1.411 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.874 -1.982 -0.389 1.00 0.00 C +HETATM 60 H2A PGR B 1 -3.869 -2.517 -0.753 1.00 0.00 H +HETATM 61 O35 PGR B 1 -5.013 -0.936 -1.266 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -4.127 -1.036 -1.417 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.194 -2.854 -0.279 1.00 0.00 C +HETATM 64 H3A PGR B 1 -5.767 -3.925 -0.127 1.00 0.00 H +HETATM 65 H3B PGR B 1 -7.193 -2.936 0.296 1.00 0.00 H +HETATM 66 O33 PGR B 1 -1.097 -2.378 1.391 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.199 -1.342 -0.342 1.00 0.00 O +HETATM 68 O21 PGR B 1 -2.771 2.022 3.282 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.295 3.172 3.972 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.332 3.337 5.171 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.695 -2.904 -1.657 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -5.953 -2.470 -2.206 1.00 0.00 H +TER 73 PGR B 1 +HETATM 74 C116 PA C 1 -0.585 8.405 -3.760 1.00 0.00 C +HETATM 75 H16R PA C 1 -1.614 8.380 -4.325 1.00 0.00 H +HETATM 76 H16S PA C 1 -1.075 8.699 -2.714 1.00 0.00 H +HETATM 77 H16T PA C 1 -0.028 9.134 -4.221 1.00 0.00 H +HETATM 78 C115 PA C 1 -0.657 6.762 -3.930 1.00 0.00 C +HETATM 79 H15R PA C 1 -1.071 6.602 -4.875 1.00 0.00 H +HETATM 80 H15S PA C 1 0.210 6.341 -3.315 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.559 5.569 -3.169 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.769 5.867 -2.284 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.350 4.347 -2.836 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.808 5.471 -4.288 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.579 5.383 -3.697 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.854 6.364 -4.717 1.00 0.00 H +HETATM 87 C112 PA C 1 -2.767 4.149 -5.127 1.00 0.00 C +HETATM 88 H12R PA C 1 -2.200 4.855 -5.959 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.963 3.742 -4.276 1.00 0.00 H +HETATM 90 C111 PA C 1 -3.702 3.365 -6.016 1.00 0.00 C +HETATM 91 H11R PA C 1 -2.855 3.034 -6.599 1.00 0.00 H +HETATM 92 H11S PA C 1 -4.569 3.769 -6.634 1.00 0.00 H +HETATM 93 C110 PA C 1 -4.324 2.499 -5.042 1.00 0.00 C +HETATM 94 H10R PA C 1 -3.791 2.251 -4.077 1.00 0.00 H +HETATM 95 H10S PA C 1 -4.459 1.595 -5.467 1.00 0.00 H +HETATM 96 C19 PA C 1 -5.741 3.232 -4.335 1.00 0.00 C +HETATM 97 H9R PA C 1 -5.605 4.253 -3.986 1.00 0.00 H +HETATM 98 H9S PA C 1 -6.523 3.738 -4.757 1.00 0.00 H +HETATM 99 C18 PA C 1 -6.059 2.105 -3.304 1.00 0.00 C +HETATM 100 H8R PA C 1 -5.414 0.977 -3.309 1.00 0.00 H +HETATM 101 H8S PA C 1 -7.015 1.934 -3.549 1.00 0.00 H +HETATM 102 C17 PA C 1 -5.694 2.310 -1.712 1.00 0.00 C +HETATM 103 H7R PA C 1 -6.209 1.505 -1.030 1.00 0.00 H +HETATM 104 H7S PA C 1 -5.972 3.086 -1.080 1.00 0.00 H +HETATM 105 C16 PA C 1 -3.980 2.587 -1.264 1.00 0.00 C +HETATM 106 H6R PA C 1 -3.876 1.602 -1.517 1.00 0.00 H +HETATM 107 H6S PA C 1 -3.235 3.058 -1.843 1.00 0.00 H +HETATM 108 C15 PA C 1 -3.927 2.710 0.040 1.00 0.00 C +HETATM 109 H5R PA C 1 -3.386 1.973 0.254 1.00 0.00 H +HETATM 110 H5S PA C 1 -4.742 3.095 0.877 1.00 0.00 H +HETATM 111 C14 PA C 1 -3.274 4.212 0.360 1.00 0.00 C +HETATM 112 H4R PA C 1 -4.062 4.955 0.551 1.00 0.00 H +HETATM 113 H4S PA C 1 -2.417 4.678 -0.345 1.00 0.00 H +HETATM 114 C13 PA C 1 -2.814 4.560 1.819 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.646 5.741 1.662 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.651 4.352 2.105 1.00 0.00 H +HETATM 117 C12 PA C 1 -3.737 4.320 3.080 1.00 0.00 C +HETATM 118 H2R PA C 1 -4.546 4.347 3.293 1.00 0.00 H +HETATM 119 H2S PA C 1 -3.594 5.332 3.854 1.00 0.00 H +TER 120 PA C 1 +HETATM 121 C118 ST D 1 7.121 -1.580 -0.802 1.00 0.00 C +HETATM 122 H18R ST D 1 7.819 -1.537 -1.691 1.00 0.00 H +HETATM 123 H18S ST D 1 7.598 -1.566 0.253 1.00 0.00 H +HETATM 124 H18T ST D 1 6.054 -1.205 -0.759 1.00 0.00 H +HETATM 125 C117 ST D 1 6.724 -3.051 -0.750 1.00 0.00 C +HETATM 126 H17R ST D 1 7.491 -3.803 -1.185 1.00 0.00 H +HETATM 127 H17S ST D 1 6.088 -3.136 -1.661 1.00 0.00 H +HETATM 128 C116 ST D 1 6.216 -3.475 0.562 1.00 0.00 C +HETATM 129 H16R ST D 1 5.476 -2.767 0.667 1.00 0.00 H +HETATM 130 H16S ST D 1 7.277 -3.553 0.436 1.00 0.00 H +HETATM 131 C115 ST D 1 5.092 -4.713 0.529 1.00 0.00 C +HETATM 132 H15R ST D 1 4.085 -4.336 0.138 1.00 0.00 H +HETATM 133 H15S ST D 1 5.035 -5.211 1.452 1.00 0.00 H +HETATM 134 C114 ST D 1 5.242 -6.029 -0.576 1.00 0.00 C +HETATM 135 H14R ST D 1 5.933 -6.998 -0.449 1.00 0.00 H +HETATM 136 H14S ST D 1 6.105 -5.857 -1.171 1.00 0.00 H +HETATM 137 C113 ST D 1 4.205 -6.444 -1.475 1.00 0.00 C +HETATM 138 H13R ST D 1 3.629 -7.092 -2.206 1.00 0.00 H +HETATM 139 H13S ST D 1 4.490 -7.605 -1.500 1.00 0.00 H +HETATM 140 C112 ST D 1 2.837 -6.650 -1.117 1.00 0.00 C +HETATM 141 H12R ST D 1 2.538 -5.848 -0.526 1.00 0.00 H +HETATM 142 H12S ST D 1 2.703 -7.422 -0.240 1.00 0.00 H +HETATM 143 C111 ST D 1 1.782 -7.032 -2.258 1.00 0.00 C +HETATM 144 H11R ST D 1 1.483 -8.086 -2.396 1.00 0.00 H +HETATM 145 H11S ST D 1 2.172 -6.767 -3.224 1.00 0.00 H +HETATM 146 C110 ST D 1 0.723 -6.080 -2.114 1.00 0.00 C +HETATM 147 H10R ST D 1 1.352 -5.144 -2.298 1.00 0.00 H +HETATM 148 H10S ST D 1 0.340 -5.808 -0.935 1.00 0.00 H +HETATM 149 C19 ST D 1 -0.347 -5.917 -3.222 1.00 0.00 C +HETATM 150 H9R ST D 1 -0.854 -6.611 -2.563 1.00 0.00 H +HETATM 151 H9S ST D 1 -0.051 -6.279 -4.151 1.00 0.00 H +HETATM 152 C18 ST D 1 -0.896 -4.483 -3.286 1.00 0.00 C +HETATM 153 H8R ST D 1 -0.315 -3.805 -2.514 1.00 0.00 H +HETATM 154 H8S ST D 1 -1.729 -4.252 -2.297 1.00 0.00 H +HETATM 155 C17 ST D 1 -1.505 -4.141 -4.642 1.00 0.00 C +HETATM 156 H7R ST D 1 -2.492 -4.994 -5.015 1.00 0.00 H +HETATM 157 H7S ST D 1 -0.439 -4.282 -5.315 1.00 0.00 H +HETATM 158 C16 ST D 1 -2.302 -2.916 -4.607 1.00 0.00 C +HETATM 159 H6R ST D 1 -3.263 -3.414 -4.720 1.00 0.00 H +HETATM 160 H6S ST D 1 -2.621 -2.787 -3.689 1.00 0.00 H +HETATM 161 C15 ST D 1 -2.064 -1.402 -4.762 1.00 0.00 C +HETATM 162 H5R ST D 1 -2.993 -0.709 -4.659 1.00 0.00 H +HETATM 163 H5S ST D 1 -1.495 -1.053 -5.602 1.00 0.00 H +HETATM 164 C14 ST D 1 -1.283 -0.809 -3.243 1.00 0.00 C +HETATM 165 H4R ST D 1 -2.194 -0.285 -2.755 1.00 0.00 H +HETATM 166 H4S ST D 1 -1.157 -1.399 -2.296 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.520 0.326 -3.549 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.308 0.942 -3.999 1.00 0.00 H +HETATM 169 H3S ST D 1 0.185 0.226 -4.525 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.062 0.920 -2.123 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.765 1.249 -1.388 1.00 0.00 H +HETATM 172 H2S ST D 1 0.800 0.307 -1.849 1.00 0.00 H +TER 173 ST D 1 +HETATM 174 C11 PGR E 1 0.543 2.406 -2.301 1.00 0.00 C +HETATM 175 O12 PGR E 1 0.585 3.013 -3.409 1.00 0.00 O +HETATM 176 O11 PGR E 1 0.464 2.945 -1.038 1.00 0.00 O +HETATM 177 C1 PGR E 1 0.902 4.192 -0.553 1.00 0.00 C +HETATM 178 HR PGR E 1 1.548 4.970 -1.250 1.00 0.00 H +HETATM 179 HS PGR E 1 -0.202 4.734 -0.495 1.00 0.00 H +HETATM 180 C2 PGR E 1 1.591 3.958 0.694 1.00 0.00 C +HETATM 181 HX PGR E 1 1.361 2.851 1.115 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.304 5.122 1.790 1.00 0.00 C +HETATM 183 HA PGR E 1 0.436 5.735 1.496 1.00 0.00 H +HETATM 184 HB PGR E 1 2.252 5.875 1.809 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.366 4.515 3.056 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.382 5.288 4.422 1.00 0.00 P +HETATM 187 O32 PGR E 1 -0.166 5.167 4.705 1.00 0.00 O +HETATM 188 C31 PGR E 1 -0.686 5.307 6.067 1.00 0.00 C +HETATM 189 H1A PGR E 1 -1.778 5.010 5.692 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.789 6.164 6.428 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.257 4.002 7.139 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.557 3.999 7.483 1.00 0.00 H +HETATM 193 O35 PGR E 1 -0.508 2.980 6.343 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -0.141 3.145 5.464 1.00 0.00 H +HETATM 195 C33 PGR E 1 -1.221 4.505 8.356 1.00 0.00 C +HETATM 196 H3A PGR E 1 -1.037 4.457 9.386 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.934 5.680 8.323 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.823 6.631 4.210 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.126 4.488 5.513 1.00 0.00 O +HETATM 200 O21 PGR E 1 3.002 3.461 0.705 1.00 0.00 O +HETATM 201 C21 PGR E 1 4.065 4.245 0.787 1.00 0.00 C +HETATM 202 O22 PGR E 1 4.037 5.425 0.685 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.673 4.443 7.791 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.589 3.679 7.027 1.00 0.00 H +TER 205 PGR E 1 +HETATM 206 C12 OL F 1 5.308 3.419 0.736 1.00 0.00 C +HETATM 207 H2R OL F 1 5.768 3.676 -0.169 1.00 0.00 H +HETATM 208 H2S OL F 1 5.774 3.548 1.631 1.00 0.00 H +HETATM 209 C13 OL F 1 4.854 1.989 0.912 1.00 0.00 C +HETATM 210 H3R OL F 1 4.083 1.973 0.035 1.00 0.00 H +HETATM 211 H3S OL F 1 5.418 1.292 0.674 1.00 0.00 H +HETATM 212 C14 OL F 1 4.211 1.301 2.084 1.00 0.00 C +HETATM 213 H4R OL F 1 4.955 1.416 2.925 1.00 0.00 H +HETATM 214 H4S OL F 1 3.280 1.638 2.398 1.00 0.00 H +HETATM 215 C15 OL F 1 3.774 -0.088 1.757 1.00 0.00 C +HETATM 216 H5R OL F 1 4.346 -0.956 2.085 1.00 0.00 H +HETATM 217 H5S OL F 1 2.879 0.010 2.319 1.00 0.00 H +HETATM 218 C16 OL F 1 3.195 -0.778 0.576 1.00 0.00 C +HETATM 219 H6R OL F 1 4.064 -1.076 0.139 1.00 0.00 H +HETATM 220 H6S OL F 1 2.765 0.092 0.159 1.00 0.00 H +HETATM 221 C17 OL F 1 2.140 -1.859 0.838 1.00 0.00 C +HETATM 222 H7R OL F 1 2.278 -2.132 1.867 1.00 0.00 H +HETATM 223 H7S OL F 1 1.285 -1.176 1.124 1.00 0.00 H +HETATM 224 C18 OL F 1 1.704 -2.817 -0.355 1.00 0.00 C +HETATM 225 H8R OL F 1 1.544 -3.854 0.231 1.00 0.00 H +HETATM 226 H8S OL F 1 0.648 -2.636 0.139 1.00 0.00 H +HETATM 227 C19 OL F 1 2.029 -2.608 -1.774 1.00 0.00 C +HETATM 228 H9R OL F 1 0.951 -2.462 -2.412 1.00 0.00 H +HETATM 229 C110 OL F 1 3.377 -2.214 -2.229 1.00 0.00 C +HETATM 230 H10R OL F 1 3.745 -2.967 -1.936 1.00 0.00 H +HETATM 231 C111 OL F 1 3.702 -1.872 -3.731 1.00 0.00 C +HETATM 232 H11R OL F 1 3.370 -2.408 -4.490 1.00 0.00 H +HETATM 233 H11S OL F 1 4.856 -1.539 -3.907 1.00 0.00 H +HETATM 234 C112 OL F 1 3.443 -0.513 -3.928 1.00 0.00 C +HETATM 235 H12R OL F 1 2.478 -0.257 -3.715 1.00 0.00 H +HETATM 236 H12S OL F 1 4.036 -0.188 -3.185 1.00 0.00 H +HETATM 237 C113 OL F 1 3.690 0.205 -5.185 1.00 0.00 C +HETATM 238 H13R OL F 1 4.359 -0.049 -6.050 1.00 0.00 H +HETATM 239 H13S OL F 1 3.391 -0.536 -5.986 1.00 0.00 H +HETATM 240 C114 OL F 1 3.497 1.711 -5.331 1.00 0.00 C +HETATM 241 H14R OL F 1 3.290 1.404 -6.339 1.00 0.00 H +HETATM 242 H14S OL F 1 2.491 2.220 -4.700 1.00 0.00 H +HETATM 243 C115 OL F 1 4.458 2.524 -4.382 1.00 0.00 C +HETATM 244 H15R OL F 1 5.579 2.822 -4.889 1.00 0.00 H +HETATM 245 H15S OL F 1 4.953 1.643 -3.641 1.00 0.00 H +HETATM 246 C116 OL F 1 4.198 3.927 -3.897 1.00 0.00 C +HETATM 247 H16R OL F 1 3.158 3.748 -3.391 1.00 0.00 H +HETATM 248 H16S OL F 1 4.897 4.445 -3.229 1.00 0.00 H +HETATM 249 C117 OL F 1 3.611 5.047 -4.606 1.00 0.00 C +HETATM 250 H17R OL F 1 4.261 5.184 -5.484 1.00 0.00 H +HETATM 251 H17S OL F 1 2.789 4.723 -5.254 1.00 0.00 H +HETATM 252 C118 OL F 1 3.626 6.130 -3.849 1.00 0.00 C +HETATM 253 H18R OL F 1 3.612 6.972 -4.728 1.00 0.00 H +HETATM 254 H18S OL F 1 2.730 6.427 -3.378 1.00 0.00 H +HETATM 255 H18T OL F 1 4.381 6.470 -3.454 1.00 0.00 H +TER 256 OL F 1 +ENDMDL +MODEL 2 +HETATM 1 H14T MY A 1 0.511 -0.034 7.008 1.00 0.00 H +HETATM 2 C114 MY A 1 0.957 0.253 6.021 1.00 0.00 C +HETATM 3 H14R MY A 1 0.884 1.337 6.120 1.00 0.00 H +HETATM 4 H14S MY A 1 0.295 -0.212 5.356 1.00 0.00 H +HETATM 5 C113 MY A 1 2.354 -0.038 5.834 1.00 0.00 C +HETATM 6 H13R MY A 1 2.959 0.227 6.771 1.00 0.00 H +HETATM 7 H13S MY A 1 2.749 0.653 5.028 1.00 0.00 H +HETATM 8 C112 MY A 1 2.774 -1.507 5.509 1.00 0.00 C +HETATM 9 H12R MY A 1 2.787 -1.999 6.584 1.00 0.00 H +HETATM 10 H12S MY A 1 3.778 -1.669 5.241 1.00 0.00 H +HETATM 11 C111 MY A 1 1.920 -2.210 4.480 1.00 0.00 C +HETATM 12 H11R MY A 1 2.131 -1.719 3.586 1.00 0.00 H +HETATM 13 H11S MY A 1 0.968 -2.038 5.008 1.00 0.00 H +HETATM 14 C110 MY A 1 2.152 -3.673 4.326 1.00 0.00 C +HETATM 15 H10R MY A 1 2.219 -4.268 5.290 1.00 0.00 H +HETATM 16 H10S MY A 1 3.190 -3.784 3.723 1.00 0.00 H +HETATM 17 C19 MY A 1 1.047 -4.328 3.427 1.00 0.00 C +HETATM 18 H9R MY A 1 1.127 -3.887 2.479 1.00 0.00 H +HETATM 19 H9S MY A 1 0.143 -4.061 3.993 1.00 0.00 H +HETATM 20 C18 MY A 1 1.004 -5.918 3.180 1.00 0.00 C +HETATM 21 H8R MY A 1 0.943 -6.482 4.041 1.00 0.00 H +HETATM 22 H8S MY A 1 2.027 -6.122 2.919 1.00 0.00 H +HETATM 23 C17 MY A 1 -0.138 -6.305 2.128 1.00 0.00 C +HETATM 24 H7R MY A 1 0.047 -7.386 1.818 1.00 0.00 H +HETATM 25 H7S MY A 1 0.030 -5.930 0.998 1.00 0.00 H +HETATM 26 C16 MY A 1 -1.567 -6.167 2.750 1.00 0.00 C +HETATM 27 H6R MY A 1 -1.506 -5.685 3.781 1.00 0.00 H +HETATM 28 H6S MY A 1 -1.848 -7.086 2.899 1.00 0.00 H +HETATM 29 C15 MY A 1 -2.630 -5.441 1.985 1.00 0.00 C +HETATM 30 H5R MY A 1 -2.272 -4.396 2.008 1.00 0.00 H +HETATM 31 H5S MY A 1 -2.570 -5.957 0.870 1.00 0.00 H +HETATM 32 C14 MY A 1 -4.052 -5.608 2.583 1.00 0.00 C +HETATM 33 H4R MY A 1 -4.838 -6.203 1.974 1.00 0.00 H +HETATM 34 H4S MY A 1 -3.872 -6.265 3.352 1.00 0.00 H +HETATM 35 C13 MY A 1 -4.553 -4.338 3.185 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.591 -4.407 3.689 1.00 0.00 H +HETATM 37 H3S MY A 1 -4.568 -3.556 2.473 1.00 0.00 H +HETATM 38 C12 MY A 1 -3.568 -3.656 4.252 1.00 0.00 C +HETATM 39 H2R MY A 1 -2.493 -3.441 4.067 1.00 0.00 H +HETATM 40 H2S MY A 1 -3.522 -4.455 5.022 1.00 0.00 H +TER 41 MY A 1 +HETATM 42 C11 PGR B 1 -3.985 -2.278 4.630 1.00 0.00 C +HETATM 43 O12 PGR B 1 -5.098 -1.966 4.698 1.00 0.00 O +HETATM 44 O11 PGR B 1 -2.935 -1.344 4.684 1.00 0.00 O +HETATM 45 C1 PGR B 1 -3.314 0.062 4.099 1.00 0.00 C +HETATM 46 HR PGR B 1 -4.071 -0.006 3.262 1.00 0.00 H +HETATM 47 HS PGR B 1 -3.655 0.585 5.006 1.00 0.00 H +HETATM 48 C2 PGR B 1 -2.064 0.809 3.538 1.00 0.00 C +HETATM 49 HX PGR B 1 -1.318 0.937 4.460 1.00 0.00 H +HETATM 50 C3 PGR B 1 -0.997 -0.015 2.705 1.00 0.00 C +HETATM 51 HA PGR B 1 -1.028 -0.997 3.307 1.00 0.00 H +HETATM 52 HB PGR B 1 0.030 0.352 2.924 1.00 0.00 H +HETATM 53 O31 PGR B 1 -1.295 -0.236 1.349 1.00 0.00 O +HETATM 54 P31 PGR B 1 -1.814 -1.689 0.847 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.200 -1.992 1.445 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.443 -1.498 0.789 1.00 0.00 C +HETATM 57 H1A PGR B 1 -4.175 -0.443 0.283 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.227 -1.518 1.582 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.954 -2.279 -0.346 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.900 -3.422 -0.036 1.00 0.00 H +HETATM 61 O35 PGR B 1 -4.311 -1.842 -1.551 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -3.293 -2.041 -1.374 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.386 -1.802 -0.621 1.00 0.00 C +HETATM 64 H3A PGR B 1 -7.180 -2.221 0.152 1.00 0.00 H +HETATM 65 H3B PGR B 1 -6.545 -0.585 -0.476 1.00 0.00 H +HETATM 66 O33 PGR B 1 -0.826 -2.515 1.368 1.00 0.00 O +HETATM 67 O34 PGR B 1 -1.821 -1.666 -0.623 1.00 0.00 O +HETATM 68 O21 PGR B 1 -2.564 2.006 2.750 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.496 2.816 3.331 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.962 2.680 4.431 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.794 -2.390 -1.897 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -5.927 -2.622 -2.201 1.00 0.00 H +TER 73 PGR B 1 +HETATM 74 C116 PA C 1 -0.052 7.866 -2.635 1.00 0.00 C +HETATM 75 H16R PA C 1 -0.798 8.686 -2.477 1.00 0.00 H +HETATM 76 H16S PA C 1 0.823 7.987 -1.868 1.00 0.00 H +HETATM 77 H16T PA C 1 0.088 8.296 -3.618 1.00 0.00 H +HETATM 78 C115 PA C 1 -0.377 6.307 -2.716 1.00 0.00 C +HETATM 79 H15R PA C 1 0.038 5.737 -3.605 1.00 0.00 H +HETATM 80 H15S PA C 1 0.291 6.019 -1.884 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.754 5.787 -2.328 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.868 6.495 -1.481 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.327 4.780 -1.956 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.799 5.511 -3.491 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.730 4.981 -3.257 1.00 0.00 H +HETATM 86 H13S PA C 1 -3.051 6.377 -3.938 1.00 0.00 H +HETATM 87 C112 PA C 1 -2.215 4.747 -4.647 1.00 0.00 C +HETATM 88 H12R PA C 1 -1.619 5.230 -5.481 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.772 3.809 -4.375 1.00 0.00 H +HETATM 90 C111 PA C 1 -3.464 4.359 -5.453 1.00 0.00 C +HETATM 91 H11R PA C 1 -3.052 4.396 -6.480 1.00 0.00 H +HETATM 92 H11S PA C 1 -4.316 5.006 -5.824 1.00 0.00 H +HETATM 93 C110 PA C 1 -3.846 2.891 -5.171 1.00 0.00 C +HETATM 94 H10R PA C 1 -3.107 2.010 -4.837 1.00 0.00 H +HETATM 95 H10S PA C 1 -4.082 2.441 -6.104 1.00 0.00 H +HETATM 96 C19 PA C 1 -5.247 2.757 -4.282 1.00 0.00 C +HETATM 97 H9R PA C 1 -5.207 3.672 -3.563 1.00 0.00 H +HETATM 98 H9S PA C 1 -6.178 2.878 -4.846 1.00 0.00 H +HETATM 99 C18 PA C 1 -5.335 1.349 -3.430 1.00 0.00 C +HETATM 100 H8R PA C 1 -4.508 0.689 -3.892 1.00 0.00 H +HETATM 101 H8S PA C 1 -6.180 1.188 -3.800 1.00 0.00 H +HETATM 102 C17 PA C 1 -5.166 1.747 -2.046 1.00 0.00 C +HETATM 103 H7R PA C 1 -5.727 1.005 -1.628 1.00 0.00 H +HETATM 104 H7S PA C 1 -5.741 2.668 -1.764 1.00 0.00 H +HETATM 105 C16 PA C 1 -3.776 1.458 -1.499 1.00 0.00 C +HETATM 106 H6R PA C 1 -3.847 0.447 -1.352 1.00 0.00 H +HETATM 107 H6S PA C 1 -2.907 1.726 -2.088 1.00 0.00 H +HETATM 108 C15 PA C 1 -3.701 2.117 -0.031 1.00 0.00 C +HETATM 109 H5R PA C 1 -2.973 1.550 0.477 1.00 0.00 H +HETATM 110 H5S PA C 1 -4.761 1.764 0.219 1.00 0.00 H +HETATM 111 C14 PA C 1 -3.444 3.623 -0.032 1.00 0.00 C +HETATM 112 H4R PA C 1 -3.956 4.263 -0.715 1.00 0.00 H +HETATM 113 H4S PA C 1 -2.501 3.720 -0.464 1.00 0.00 H +HETATM 114 C13 PA C 1 -2.980 4.376 1.351 1.00 0.00 C +HETATM 115 H3R PA C 1 -3.196 5.476 1.308 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.970 4.401 1.691 1.00 0.00 H +HETATM 117 C12 PA C 1 -3.975 3.850 2.471 1.00 0.00 C +HETATM 118 H2R PA C 1 -4.955 3.466 2.274 1.00 0.00 H +HETATM 119 H2S PA C 1 -4.364 4.727 3.072 1.00 0.00 H +TER 120 PA C 1 +HETATM 121 C118 ST D 1 7.708 -1.872 0.581 1.00 0.00 C +HETATM 122 H18R ST D 1 7.700 -1.971 1.620 1.00 0.00 H +HETATM 123 H18S ST D 1 7.698 -0.889 0.044 1.00 0.00 H +HETATM 124 H18T ST D 1 8.850 -2.102 0.302 1.00 0.00 H +HETATM 125 C117 ST D 1 6.566 -2.850 0.299 1.00 0.00 C +HETATM 126 H17R ST D 1 6.387 -2.953 -0.726 1.00 0.00 H +HETATM 127 H17S ST D 1 5.513 -2.577 0.601 1.00 0.00 H +HETATM 128 C116 ST D 1 6.969 -4.280 0.487 1.00 0.00 C +HETATM 129 H16R ST D 1 7.152 -4.476 1.474 1.00 0.00 H +HETATM 130 H16S ST D 1 7.588 -4.543 -0.365 1.00 0.00 H +HETATM 131 C115 ST D 1 5.761 -5.288 0.086 1.00 0.00 C +HETATM 132 H15R ST D 1 5.375 -5.679 0.933 1.00 0.00 H +HETATM 133 H15S ST D 1 6.345 -5.903 -0.598 1.00 0.00 H +HETATM 134 C114 ST D 1 4.686 -4.911 -0.883 1.00 0.00 C +HETATM 135 H14R ST D 1 5.093 -4.301 -1.532 1.00 0.00 H +HETATM 136 H14S ST D 1 3.993 -4.176 -0.387 1.00 0.00 H +HETATM 137 C113 ST D 1 3.978 -6.079 -1.512 1.00 0.00 C +HETATM 138 H13R ST D 1 3.702 -6.095 -2.650 1.00 0.00 H +HETATM 139 H13S ST D 1 4.610 -6.985 -1.461 1.00 0.00 H +HETATM 140 C112 ST D 1 2.610 -6.043 -0.623 1.00 0.00 C +HETATM 141 H12R ST D 1 2.491 -5.375 0.163 1.00 0.00 H +HETATM 142 H12S ST D 1 2.723 -6.990 -0.129 1.00 0.00 H +HETATM 143 C111 ST D 1 1.238 -6.262 -1.390 1.00 0.00 C +HETATM 144 H11R ST D 1 0.435 -6.741 -0.779 1.00 0.00 H +HETATM 145 H11S ST D 1 1.386 -6.961 -2.085 1.00 0.00 H +HETATM 146 C110 ST D 1 0.838 -4.884 -1.719 1.00 0.00 C +HETATM 147 H10R ST D 1 1.775 -4.322 -1.974 1.00 0.00 H +HETATM 148 H10S ST D 1 0.415 -4.597 -0.777 1.00 0.00 H +HETATM 149 C19 ST D 1 -0.079 -4.768 -2.880 1.00 0.00 C +HETATM 150 H9R ST D 1 -0.965 -5.327 -2.646 1.00 0.00 H +HETATM 151 H9S ST D 1 0.562 -5.095 -3.679 1.00 0.00 H +HETATM 152 C18 ST D 1 -0.720 -3.497 -3.514 1.00 0.00 C +HETATM 153 H8R ST D 1 -0.011 -2.633 -3.387 1.00 0.00 H +HETATM 154 H8S ST D 1 -1.343 -3.342 -2.691 1.00 0.00 H +HETATM 155 C17 ST D 1 -1.439 -3.493 -4.861 1.00 0.00 C +HETATM 156 H7R ST D 1 -2.015 -4.444 -5.055 1.00 0.00 H +HETATM 157 H7S ST D 1 -0.603 -3.364 -5.493 1.00 0.00 H +HETATM 158 C16 ST D 1 -2.438 -2.290 -5.151 1.00 0.00 C +HETATM 159 H6R ST D 1 -2.830 -2.147 -6.199 1.00 0.00 H +HETATM 160 H6S ST D 1 -3.505 -2.404 -4.670 1.00 0.00 H +HETATM 161 C15 ST D 1 -1.689 -0.975 -5.148 1.00 0.00 C +HETATM 162 H5R ST D 1 -2.056 -0.266 -5.929 1.00 0.00 H +HETATM 163 H5S ST D 1 -0.617 -1.037 -5.556 1.00 0.00 H +HETATM 164 C14 ST D 1 -1.598 -0.346 -3.857 1.00 0.00 C +HETATM 165 H4R ST D 1 -2.684 -0.262 -3.707 1.00 0.00 H +HETATM 166 H4S ST D 1 -0.976 -0.926 -3.267 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.740 1.014 -3.740 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.483 1.872 -3.895 1.00 0.00 H +HETATM 169 H3S ST D 1 0.110 1.028 -4.405 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.075 1.054 -2.504 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.821 0.672 -1.655 1.00 0.00 H +HETATM 172 H2S ST D 1 0.738 0.463 -2.520 1.00 0.00 H +TER 173 ST D 1 +HETATM 174 C11 PGR E 1 0.400 2.404 -2.185 1.00 0.00 C +HETATM 175 O12 PGR E 1 0.183 3.380 -2.974 1.00 0.00 O +HETATM 176 O11 PGR E 1 0.751 2.627 -0.892 1.00 0.00 O +HETATM 177 C1 PGR E 1 1.033 3.876 -0.387 1.00 0.00 C +HETATM 178 HR PGR E 1 1.701 4.232 -1.189 1.00 0.00 H +HETATM 179 HS PGR E 1 0.091 4.403 -0.395 1.00 0.00 H +HETATM 180 C2 PGR E 1 1.779 3.833 1.034 1.00 0.00 C +HETATM 181 HX PGR E 1 1.251 3.028 1.395 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.674 5.156 1.882 1.00 0.00 C +HETATM 183 HA PGR E 1 0.743 5.705 1.909 1.00 0.00 H +HETATM 184 HB PGR E 1 2.311 5.824 1.378 1.00 0.00 H +HETATM 185 O31 PGR E 1 2.015 4.883 3.274 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.689 5.876 4.459 1.00 0.00 P +HETATM 187 O32 PGR E 1 0.529 5.065 5.049 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.003 5.476 6.286 1.00 0.00 C +HETATM 189 H1A PGR E 1 -0.825 6.206 5.994 1.00 0.00 H +HETATM 190 H1B PGR E 1 0.833 5.943 6.879 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.069 3.987 6.993 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.933 3.644 7.191 1.00 0.00 H +HETATM 193 O35 PGR E 1 -0.703 3.102 6.120 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -0.071 3.253 5.251 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.771 3.994 8.292 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.767 2.906 8.628 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.253 4.667 8.976 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.172 7.135 3.918 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.647 5.879 5.480 1.00 0.00 O +HETATM 200 O21 PGR E 1 3.187 3.366 1.192 1.00 0.00 O +HETATM 201 C21 PGR E 1 4.159 4.072 0.537 1.00 0.00 C +HETATM 202 O22 PGR E 1 4.106 4.810 -0.433 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.242 4.368 8.099 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.676 3.932 7.342 1.00 0.00 H +TER 205 PGR E 1 +HETATM 206 C12 OL F 1 5.513 3.746 1.217 1.00 0.00 C +HETATM 207 H2R OL F 1 6.225 4.331 0.649 1.00 0.00 H +HETATM 208 H2S OL F 1 5.211 4.201 2.170 1.00 0.00 H +HETATM 209 C13 OL F 1 5.576 2.151 1.237 1.00 0.00 C +HETATM 210 H3R OL F 1 5.044 1.860 0.381 1.00 0.00 H +HETATM 211 H3S OL F 1 6.644 2.058 1.104 1.00 0.00 H +HETATM 212 C14 OL F 1 5.078 1.316 2.428 1.00 0.00 C +HETATM 213 H4R OL F 1 5.811 1.158 3.157 1.00 0.00 H +HETATM 214 H4S OL F 1 4.005 1.748 2.883 1.00 0.00 H +HETATM 215 C15 OL F 1 4.536 0.055 2.161 1.00 0.00 C +HETATM 216 H5R OL F 1 5.137 -0.360 1.431 1.00 0.00 H +HETATM 217 H5S OL F 1 4.466 -0.488 3.154 1.00 0.00 H +HETATM 218 C16 OL F 1 3.284 -0.002 1.442 1.00 0.00 C +HETATM 219 H6R OL F 1 3.519 0.600 0.518 1.00 0.00 H +HETATM 220 H6S OL F 1 2.605 0.653 1.985 1.00 0.00 H +HETATM 221 C17 OL F 1 2.647 -1.280 0.987 1.00 0.00 C +HETATM 222 H7R OL F 1 3.276 -2.127 1.128 1.00 0.00 H +HETATM 223 H7S OL F 1 1.665 -1.353 1.488 1.00 0.00 H +HETATM 224 C18 OL F 1 1.912 -1.089 -0.377 1.00 0.00 C +HETATM 225 H8R OL F 1 1.383 -2.087 -0.393 1.00 0.00 H +HETATM 226 H8S OL F 1 1.195 -0.384 -0.167 1.00 0.00 H +HETATM 227 C19 OL F 1 2.753 -0.816 -1.588 1.00 0.00 C +HETATM 228 H9R OL F 1 3.395 0.039 -1.716 1.00 0.00 H +HETATM 229 C110 OL F 1 2.948 -1.612 -2.649 1.00 0.00 C +HETATM 230 H10R OL F 1 2.086 -2.322 -2.638 1.00 0.00 H +HETATM 231 C111 OL F 1 3.616 -1.368 -3.921 1.00 0.00 C +HETATM 232 H11R OL F 1 3.999 -2.366 -4.212 1.00 0.00 H +HETATM 233 H11S OL F 1 4.504 -0.763 -3.850 1.00 0.00 H +HETATM 234 C112 OL F 1 2.579 -0.782 -5.035 1.00 0.00 C +HETATM 235 H12R OL F 1 2.215 -1.588 -5.619 1.00 0.00 H +HETATM 236 H12S OL F 1 1.802 -0.320 -4.554 1.00 0.00 H +HETATM 237 C113 OL F 1 3.207 0.513 -5.702 1.00 0.00 C +HETATM 238 H13R OL F 1 4.267 0.436 -5.804 1.00 0.00 H +HETATM 239 H13S OL F 1 2.838 0.840 -6.690 1.00 0.00 H +HETATM 240 C114 OL F 1 2.967 1.824 -5.022 1.00 0.00 C +HETATM 241 H14R OL F 1 3.298 2.431 -5.737 1.00 0.00 H +HETATM 242 H14S OL F 1 1.939 1.669 -4.688 1.00 0.00 H +HETATM 243 C115 OL F 1 3.796 2.351 -3.887 1.00 0.00 C +HETATM 244 H15R OL F 1 4.800 2.496 -4.279 1.00 0.00 H +HETATM 245 H15S OL F 1 3.666 1.911 -3.056 1.00 0.00 H +HETATM 246 C116 OL F 1 3.603 3.754 -3.490 1.00 0.00 C +HETATM 247 H16R OL F 1 2.595 3.687 -3.173 1.00 0.00 H +HETATM 248 H16S OL F 1 4.209 3.933 -2.610 1.00 0.00 H +HETATM 249 C117 OL F 1 3.689 5.140 -4.330 1.00 0.00 C +HETATM 250 H17R OL F 1 4.628 4.966 -4.947 1.00 0.00 H +HETATM 251 H17S OL F 1 2.938 4.943 -5.069 1.00 0.00 H +HETATM 252 C118 OL F 1 3.615 6.368 -3.610 1.00 0.00 C +HETATM 253 H18R OL F 1 3.539 7.300 -4.133 1.00 0.00 H +HETATM 254 H18S OL F 1 2.821 6.202 -2.874 1.00 0.00 H +HETATM 255 H18T OL F 1 4.567 6.320 -2.953 1.00 0.00 H +TER 256 OL F 1 +ENDMDL +MODEL 3 +HETATM 1 H14T MY A 1 0.324 0.641 6.692 1.00 0.00 H +HETATM 2 C114 MY A 1 0.800 -0.254 6.163 1.00 0.00 C +HETATM 3 H14R MY A 1 0.311 -0.371 5.154 1.00 0.00 H +HETATM 4 H14S MY A 1 0.465 -1.151 6.632 1.00 0.00 H +HETATM 5 C113 MY A 1 2.279 -0.089 6.040 1.00 0.00 C +HETATM 6 H13R MY A 1 2.648 0.498 6.907 1.00 0.00 H +HETATM 7 H13S MY A 1 2.601 0.461 5.180 1.00 0.00 H +HETATM 8 C112 MY A 1 2.870 -1.539 6.057 1.00 0.00 C +HETATM 9 H12R MY A 1 2.309 -2.200 6.693 1.00 0.00 H +HETATM 10 H12S MY A 1 3.860 -1.458 6.510 1.00 0.00 H +HETATM 11 C111 MY A 1 2.928 -2.169 4.681 1.00 0.00 C +HETATM 12 H11R MY A 1 3.989 -2.306 4.528 1.00 0.00 H +HETATM 13 H11S MY A 1 2.462 -1.560 3.899 1.00 0.00 H +HETATM 14 C110 MY A 1 2.177 -3.394 4.556 1.00 0.00 C +HETATM 15 H10R MY A 1 1.184 -3.101 4.680 1.00 0.00 H +HETATM 16 H10S MY A 1 2.379 -3.975 5.439 1.00 0.00 H +HETATM 17 C19 MY A 1 2.494 -4.212 3.291 1.00 0.00 C +HETATM 18 H9R MY A 1 3.634 -4.332 3.211 1.00 0.00 H +HETATM 19 H9S MY A 1 2.472 -3.497 2.424 1.00 0.00 H +HETATM 20 C18 MY A 1 1.814 -5.621 3.313 1.00 0.00 C +HETATM 21 H8R MY A 1 2.007 -6.227 4.215 1.00 0.00 H +HETATM 22 H8S MY A 1 2.365 -6.244 2.507 1.00 0.00 H +HETATM 23 C17 MY A 1 0.454 -5.673 2.673 1.00 0.00 C +HETATM 24 H7R MY A 1 0.543 -6.720 2.343 1.00 0.00 H +HETATM 25 H7S MY A 1 0.475 -4.921 1.778 1.00 0.00 H +HETATM 26 C16 MY A 1 -0.807 -5.557 3.485 1.00 0.00 C +HETATM 27 H6R MY A 1 -0.847 -4.452 3.746 1.00 0.00 H +HETATM 28 H6S MY A 1 -0.690 -6.164 4.440 1.00 0.00 H +HETATM 29 C15 MY A 1 -2.037 -6.061 2.567 1.00 0.00 C +HETATM 30 H5R MY A 1 -2.163 -5.547 1.643 1.00 0.00 H +HETATM 31 H5S MY A 1 -1.872 -7.076 2.248 1.00 0.00 H +HETATM 32 C14 MY A 1 -3.447 -6.026 3.281 1.00 0.00 C +HETATM 33 H4R MY A 1 -4.122 -6.798 2.801 1.00 0.00 H +HETATM 34 H4S MY A 1 -3.440 -6.392 4.255 1.00 0.00 H +HETATM 35 C13 MY A 1 -4.165 -4.744 3.261 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.222 -4.773 3.571 1.00 0.00 H +HETATM 37 H3S MY A 1 -4.024 -4.320 2.266 1.00 0.00 H +HETATM 38 C12 MY A 1 -3.668 -3.889 4.379 1.00 0.00 C +HETATM 39 H2R MY A 1 -2.586 -3.760 4.539 1.00 0.00 H +HETATM 40 H2S MY A 1 -4.328 -4.040 5.254 1.00 0.00 H +TER 41 MY A 1 +HETATM 42 C11 PGR B 1 -4.078 -2.477 4.100 1.00 0.00 C +HETATM 43 O12 PGR B 1 -5.224 -2.028 4.084 1.00 0.00 O +HETATM 44 O11 PGR B 1 -2.985 -1.698 4.031 1.00 0.00 O +HETATM 45 C1 PGR B 1 -3.242 -0.298 3.799 1.00 0.00 C +HETATM 46 HR PGR B 1 -3.790 -0.140 2.885 1.00 0.00 H +HETATM 47 HS PGR B 1 -3.878 0.118 4.520 1.00 0.00 H +HETATM 48 C2 PGR B 1 -1.870 0.451 3.646 1.00 0.00 C +HETATM 49 HX PGR B 1 -1.366 0.598 4.634 1.00 0.00 H +HETATM 50 C3 PGR B 1 -1.096 -0.363 2.657 1.00 0.00 C +HETATM 51 HA PGR B 1 -0.819 -1.341 3.100 1.00 0.00 H +HETATM 52 HB PGR B 1 -0.063 0.157 2.645 1.00 0.00 H +HETATM 53 O31 PGR B 1 -1.745 -0.542 1.389 1.00 0.00 O +HETATM 54 P31 PGR B 1 -1.848 -1.963 0.683 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.294 -2.455 1.016 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.353 -1.672 0.617 1.00 0.00 C +HETATM 57 H1A PGR B 1 -4.110 -0.661 0.264 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.057 -1.596 1.445 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.914 -2.264 -0.744 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.921 -3.339 -0.823 1.00 0.00 H +HETATM 61 O35 PGR B 1 -4.121 -1.741 -1.770 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -3.151 -1.833 -1.511 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.425 -1.820 -0.991 1.00 0.00 C +HETATM 64 H3A PGR B 1 -7.278 -2.340 -0.461 1.00 0.00 H +HETATM 65 H3B PGR B 1 -6.377 -0.745 -0.756 1.00 0.00 H +HETATM 66 O33 PGR B 1 -0.980 -2.951 1.339 1.00 0.00 O +HETATM 67 O34 PGR B 1 -1.753 -1.792 -0.718 1.00 0.00 O +HETATM 68 O21 PGR B 1 -2.078 1.855 3.199 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.731 2.671 4.072 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.997 2.270 5.167 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.669 -1.831 -2.355 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -5.677 -1.686 -2.623 1.00 0.00 H +TER 73 PGR B 1 +HETATM 74 C116 PA C 1 -1.100 7.639 -1.845 1.00 0.00 C +HETATM 75 H16R PA C 1 -0.384 7.850 -1.038 1.00 0.00 H +HETATM 76 H16S PA C 1 -1.175 8.627 -2.433 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.039 7.588 -1.259 1.00 0.00 H +HETATM 78 C115 PA C 1 -0.590 6.573 -2.773 1.00 0.00 C +HETATM 79 H15R PA C 1 0.169 6.886 -3.440 1.00 0.00 H +HETATM 80 H15S PA C 1 -0.122 5.868 -2.113 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.631 5.931 -3.693 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.680 5.908 -3.332 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.474 4.828 -3.703 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.558 6.246 -5.247 1.00 0.00 C +HETATM 85 H13R PA C 1 -1.954 7.348 -5.260 1.00 0.00 H +HETATM 86 H13S PA C 1 -0.523 6.149 -5.688 1.00 0.00 H +HETATM 87 C112 PA C 1 -2.556 5.308 -5.953 1.00 0.00 C +HETATM 88 H12R PA C 1 -2.550 5.470 -7.117 1.00 0.00 H +HETATM 89 H12S PA C 1 -2.187 4.323 -5.900 1.00 0.00 H +HETATM 90 C111 PA C 1 -4.037 5.253 -5.428 1.00 0.00 C +HETATM 91 H11R PA C 1 -4.607 5.626 -6.267 1.00 0.00 H +HETATM 92 H11S PA C 1 -4.269 6.074 -4.729 1.00 0.00 H +HETATM 93 C110 PA C 1 -4.434 3.850 -4.903 1.00 0.00 C +HETATM 94 H10R PA C 1 -3.927 2.959 -5.313 1.00 0.00 H +HETATM 95 H10S PA C 1 -5.435 3.487 -5.210 1.00 0.00 H +HETATM 96 C19 PA C 1 -4.288 3.751 -3.470 1.00 0.00 C +HETATM 97 H9R PA C 1 -3.269 3.802 -3.144 1.00 0.00 H +HETATM 98 H9S PA C 1 -4.649 4.588 -2.838 1.00 0.00 H +HETATM 99 C18 PA C 1 -4.749 2.412 -2.932 1.00 0.00 C +HETATM 100 H8R PA C 1 -4.152 1.567 -3.543 1.00 0.00 H +HETATM 101 H8S PA C 1 -5.741 2.254 -3.188 1.00 0.00 H +HETATM 102 C17 PA C 1 -4.675 2.288 -1.430 1.00 0.00 C +HETATM 103 H7R PA C 1 -5.163 1.357 -1.270 1.00 0.00 H +HETATM 104 H7S PA C 1 -5.202 3.095 -0.913 1.00 0.00 H +HETATM 105 C16 PA C 1 -3.187 2.071 -1.006 1.00 0.00 C +HETATM 106 H6R PA C 1 -2.842 1.130 -1.354 1.00 0.00 H +HETATM 107 H6S PA C 1 -2.613 2.725 -1.586 1.00 0.00 H +HETATM 108 C15 PA C 1 -2.962 2.332 0.450 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.980 2.042 0.656 1.00 0.00 H +HETATM 110 H5S PA C 1 -3.548 1.581 1.012 1.00 0.00 H +HETATM 111 C14 PA C 1 -3.370 3.749 0.935 1.00 0.00 C +HETATM 112 H4R PA C 1 -4.404 3.848 1.397 1.00 0.00 H +HETATM 113 H4S PA C 1 -3.315 4.481 0.175 1.00 0.00 H +HETATM 114 C13 PA C 1 -2.506 4.264 2.102 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.388 5.387 2.028 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.587 3.921 1.953 1.00 0.00 H +HETATM 117 C12 PA C 1 -3.136 3.955 3.422 1.00 0.00 C +HETATM 118 H2R PA C 1 -4.162 3.908 3.384 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.893 4.891 3.985 1.00 0.00 H +TER 120 PA C 1 +HETATM 121 C118 ST D 1 7.536 -1.558 1.017 1.00 0.00 C +HETATM 122 H18R ST D 1 8.365 -2.135 1.388 1.00 0.00 H +HETATM 123 H18S ST D 1 7.413 -0.833 1.900 1.00 0.00 H +HETATM 124 H18T ST D 1 7.860 -0.881 0.116 1.00 0.00 H +HETATM 125 C117 ST D 1 6.370 -2.458 0.904 1.00 0.00 C +HETATM 126 H17R ST D 1 5.546 -1.926 0.378 1.00 0.00 H +HETATM 127 H17S ST D 1 5.921 -2.710 1.875 1.00 0.00 H +HETATM 128 C116 ST D 1 6.624 -3.780 0.163 1.00 0.00 C +HETATM 129 H16R ST D 1 7.270 -4.335 0.817 1.00 0.00 H +HETATM 130 H16S ST D 1 7.142 -3.668 -0.836 1.00 0.00 H +HETATM 131 C115 ST D 1 5.319 -4.584 -0.139 1.00 0.00 C +HETATM 132 H15R ST D 1 4.630 -4.362 0.652 1.00 0.00 H +HETATM 133 H15S ST D 1 5.559 -5.657 -0.143 1.00 0.00 H +HETATM 134 C114 ST D 1 4.655 -4.227 -1.435 1.00 0.00 C +HETATM 135 H14R ST D 1 5.260 -4.351 -2.280 1.00 0.00 H +HETATM 136 H14S ST D 1 4.497 -3.132 -1.440 1.00 0.00 H +HETATM 137 C113 ST D 1 3.352 -5.031 -1.603 1.00 0.00 C +HETATM 138 H13R ST D 1 2.879 -4.330 -2.277 1.00 0.00 H +HETATM 139 H13S ST D 1 3.566 -5.903 -2.075 1.00 0.00 H +HETATM 140 C112 ST D 1 2.507 -5.429 -0.474 1.00 0.00 C +HETATM 141 H12R ST D 1 2.303 -4.666 0.281 1.00 0.00 H +HETATM 142 H12S ST D 1 3.002 -6.237 0.084 1.00 0.00 H +HETATM 143 C111 ST D 1 1.256 -6.131 -0.957 1.00 0.00 C +HETATM 144 H11R ST D 1 0.803 -6.697 -0.100 1.00 0.00 H +HETATM 145 H11S ST D 1 1.267 -6.905 -1.749 1.00 0.00 H +HETATM 146 C110 ST D 1 0.241 -5.094 -1.404 1.00 0.00 C +HETATM 147 H10R ST D 1 0.433 -4.069 -1.108 1.00 0.00 H +HETATM 148 H10S ST D 1 -0.772 -5.207 -1.028 1.00 0.00 H +HETATM 149 C19 ST D 1 0.067 -4.914 -2.940 1.00 0.00 C +HETATM 150 H9R ST D 1 -0.273 -5.938 -3.312 1.00 0.00 H +HETATM 151 H9S ST D 1 1.039 -4.725 -3.321 1.00 0.00 H +HETATM 152 C18 ST D 1 -0.895 -3.768 -3.296 1.00 0.00 C +HETATM 153 H8R ST D 1 -0.542 -2.810 -2.854 1.00 0.00 H +HETATM 154 H8S ST D 1 -1.703 -4.063 -2.647 1.00 0.00 H +HETATM 155 C17 ST D 1 -1.280 -3.583 -4.737 1.00 0.00 C +HETATM 156 H7R ST D 1 -1.691 -4.557 -5.046 1.00 0.00 H +HETATM 157 H7S ST D 1 -0.477 -3.478 -5.424 1.00 0.00 H +HETATM 158 C16 ST D 1 -2.332 -2.318 -5.028 1.00 0.00 C +HETATM 159 H6R ST D 1 -2.827 -2.538 -5.874 1.00 0.00 H +HETATM 160 H6S ST D 1 -3.123 -2.229 -4.285 1.00 0.00 H +HETATM 161 C15 ST D 1 -1.600 -0.896 -5.242 1.00 0.00 C +HETATM 162 H5R ST D 1 -2.039 -0.265 -6.002 1.00 0.00 H +HETATM 163 H5S ST D 1 -0.602 -1.147 -5.701 1.00 0.00 H +HETATM 164 C14 ST D 1 -1.602 -0.198 -3.882 1.00 0.00 C +HETATM 165 H4R ST D 1 -2.581 -0.139 -3.559 1.00 0.00 H +HETATM 166 H4S ST D 1 -1.063 -0.870 -3.191 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.787 1.086 -3.829 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.557 1.956 -3.845 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.147 1.377 -4.687 1.00 0.00 H +HETATM 170 C12 ST D 1 0.117 1.252 -2.605 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.356 1.062 -1.676 1.00 0.00 H +HETATM 172 H2S ST D 1 0.922 0.493 -2.691 1.00 0.00 H +TER 173 ST D 1 +HETATM 174 C11 PGR E 1 0.722 2.576 -2.400 1.00 0.00 C +HETATM 175 O12 PGR E 1 0.598 3.495 -3.165 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.020 2.785 -1.093 1.00 0.00 O +HETATM 177 C1 PGR E 1 1.152 4.052 -0.474 1.00 0.00 C +HETATM 178 HR PGR E 1 1.936 4.540 -1.003 1.00 0.00 H +HETATM 179 HS PGR E 1 0.278 4.637 -0.540 1.00 0.00 H +HETATM 180 C2 PGR E 1 1.521 3.803 1.027 1.00 0.00 C +HETATM 181 HX PGR E 1 0.832 3.043 1.516 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.387 5.169 1.822 1.00 0.00 C +HETATM 183 HA PGR E 1 0.390 5.434 1.590 1.00 0.00 H +HETATM 184 HB PGR E 1 2.095 5.962 1.443 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.480 4.875 3.193 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.296 5.944 4.314 1.00 0.00 P +HETATM 187 O32 PGR E 1 -0.242 5.641 4.653 1.00 0.00 O +HETATM 188 C31 PGR E 1 -0.676 5.213 5.889 1.00 0.00 C +HETATM 189 H1A PGR E 1 -1.780 5.024 5.754 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.419 5.964 6.685 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.183 3.849 6.362 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.779 3.937 6.800 1.00 0.00 H +HETATM 193 O35 PGR E 1 -0.074 3.029 5.185 1.00 0.00 O +HETATM 194 HO5A PGR E 1 0.561 3.470 4.547 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.912 3.202 7.506 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.806 2.119 7.576 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.596 3.461 8.501 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.438 7.299 3.644 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.073 5.690 5.492 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.904 3.325 1.032 1.00 0.00 O +HETATM 201 C21 PGR E 1 4.052 3.927 0.537 1.00 0.00 C +HETATM 202 O22 PGR E 1 4.034 4.774 -0.343 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.337 3.330 7.333 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.617 2.690 6.620 1.00 0.00 H +TER 205 PGR E 1 +HETATM 206 C12 OL F 1 5.357 3.511 1.204 1.00 0.00 C +HETATM 207 H2R OL F 1 6.215 3.719 0.619 1.00 0.00 H +HETATM 208 H2S OL F 1 5.545 4.146 2.037 1.00 0.00 H +HETATM 209 C13 OL F 1 5.459 2.021 1.512 1.00 0.00 C +HETATM 210 H3R OL F 1 4.961 1.521 0.652 1.00 0.00 H +HETATM 211 H3S OL F 1 6.520 1.677 1.726 1.00 0.00 H +HETATM 212 C14 OL F 1 4.588 1.636 2.769 1.00 0.00 C +HETATM 213 H4R OL F 1 5.220 1.454 3.546 1.00 0.00 H +HETATM 214 H4S OL F 1 3.954 2.550 3.213 1.00 0.00 H +HETATM 215 C15 OL F 1 3.959 0.346 2.502 1.00 0.00 C +HETATM 216 H5R OL F 1 4.582 -0.430 2.041 1.00 0.00 H +HETATM 217 H5S OL F 1 3.684 -0.036 3.455 1.00 0.00 H +HETATM 218 C16 OL F 1 2.720 0.376 1.532 1.00 0.00 C +HETATM 219 H6R OL F 1 2.930 0.851 0.637 1.00 0.00 H +HETATM 220 H6S OL F 1 1.858 0.936 1.873 1.00 0.00 H +HETATM 221 C17 OL F 1 2.300 -1.034 1.169 1.00 0.00 C +HETATM 222 H7R OL F 1 3.150 -1.650 0.963 1.00 0.00 H +HETATM 223 H7S OL F 1 1.744 -1.523 1.989 1.00 0.00 H +HETATM 224 C18 OL F 1 1.661 -1.217 -0.159 1.00 0.00 C +HETATM 225 H8R OL F 1 1.182 -2.165 -0.203 1.00 0.00 H +HETATM 226 H8S OL F 1 0.784 -0.584 -0.240 1.00 0.00 H +HETATM 227 C19 OL F 1 2.548 -1.001 -1.373 1.00 0.00 C +HETATM 228 H9R OL F 1 3.427 -0.260 -1.370 1.00 0.00 H +HETATM 229 C110 OL F 1 2.208 -1.651 -2.468 1.00 0.00 C +HETATM 230 H10R OL F 1 1.398 -2.399 -2.489 1.00 0.00 H +HETATM 231 C111 OL F 1 3.194 -1.881 -3.589 1.00 0.00 C +HETATM 232 H11R OL F 1 3.283 -2.989 -3.680 1.00 0.00 H +HETATM 233 H11S OL F 1 4.167 -1.538 -3.243 1.00 0.00 H +HETATM 234 C112 OL F 1 2.668 -1.288 -4.904 1.00 0.00 C +HETATM 235 H12R OL F 1 2.630 -2.161 -5.629 1.00 0.00 H +HETATM 236 H12S OL F 1 1.580 -1.040 -4.884 1.00 0.00 H +HETATM 237 C113 OL F 1 3.536 -0.197 -5.534 1.00 0.00 C +HETATM 238 H13R OL F 1 4.581 -0.587 -5.766 1.00 0.00 H +HETATM 239 H13S OL F 1 3.128 -0.065 -6.547 1.00 0.00 H +HETATM 240 C114 OL F 1 3.323 1.228 -5.025 1.00 0.00 C +HETATM 241 H14R OL F 1 3.555 1.931 -5.783 1.00 0.00 H +HETATM 242 H14S OL F 1 2.251 1.272 -4.732 1.00 0.00 H +HETATM 243 C115 OL F 1 4.300 1.684 -3.820 1.00 0.00 C +HETATM 244 H15R OL F 1 5.332 1.673 -4.177 1.00 0.00 H +HETATM 245 H15S OL F 1 4.084 0.972 -3.058 1.00 0.00 H +HETATM 246 C116 OL F 1 4.025 3.174 -3.227 1.00 0.00 C +HETATM 247 H16R OL F 1 3.316 3.274 -2.482 1.00 0.00 H +HETATM 248 H16S OL F 1 4.982 3.531 -2.749 1.00 0.00 H +HETATM 249 C117 OL F 1 3.592 4.195 -4.200 1.00 0.00 C +HETATM 250 H17R OL F 1 4.138 4.069 -5.228 1.00 0.00 H +HETATM 251 H17S OL F 1 2.569 4.048 -4.438 1.00 0.00 H +HETATM 252 C118 OL F 1 3.881 5.657 -3.730 1.00 0.00 C +HETATM 253 H18R OL F 1 3.695 6.303 -4.611 1.00 0.00 H +HETATM 254 H18S OL F 1 3.184 5.915 -2.931 1.00 0.00 H +HETATM 255 H18T OL F 1 4.968 5.794 -3.504 1.00 0.00 H +TER 256 OL F 1 +ENDMDL +MODEL 4 +HETATM 1 H14T MY A 1 0.541 0.765 5.627 1.00 0.00 H +HETATM 2 C114 MY A 1 0.600 -0.195 6.074 1.00 0.00 C +HETATM 3 H14R MY A 1 0.062 -0.779 5.306 1.00 0.00 H +HETATM 4 H14S MY A 1 -0.123 -0.239 6.935 1.00 0.00 H +HETATM 5 C113 MY A 1 1.903 -0.840 6.475 1.00 0.00 C +HETATM 6 H13R MY A 1 2.139 -0.503 7.544 1.00 0.00 H +HETATM 7 H13S MY A 1 2.683 -0.352 5.753 1.00 0.00 H +HETATM 8 C112 MY A 1 2.036 -2.317 6.476 1.00 0.00 C +HETATM 9 H12R MY A 1 1.169 -2.792 6.931 1.00 0.00 H +HETATM 10 H12S MY A 1 2.921 -2.557 7.058 1.00 0.00 H +HETATM 11 C111 MY A 1 2.094 -2.914 5.088 1.00 0.00 C +HETATM 12 H11R MY A 1 2.880 -2.402 4.494 1.00 0.00 H +HETATM 13 H11S MY A 1 1.124 -2.758 4.580 1.00 0.00 H +HETATM 14 C110 MY A 1 2.231 -4.407 5.074 1.00 0.00 C +HETATM 15 H10R MY A 1 1.570 -5.004 5.700 1.00 0.00 H +HETATM 16 H10S MY A 1 3.213 -4.703 5.537 1.00 0.00 H +HETATM 17 C19 MY A 1 2.173 -4.835 3.526 1.00 0.00 C +HETATM 18 H9R MY A 1 3.198 -4.779 3.258 1.00 0.00 H +HETATM 19 H9S MY A 1 1.767 -4.017 2.932 1.00 0.00 H +HETATM 20 C18 MY A 1 1.752 -6.282 3.367 1.00 0.00 C +HETATM 21 H8R MY A 1 1.472 -6.754 4.402 1.00 0.00 H +HETATM 22 H8S MY A 1 2.458 -6.981 2.929 1.00 0.00 H +HETATM 23 C17 MY A 1 0.530 -6.451 2.478 1.00 0.00 C +HETATM 24 H7R MY A 1 0.509 -7.512 2.357 1.00 0.00 H +HETATM 25 H7S MY A 1 0.657 -6.007 1.482 1.00 0.00 H +HETATM 26 C16 MY A 1 -0.767 -6.026 3.246 1.00 0.00 C +HETATM 27 H6R MY A 1 -0.708 -4.950 3.454 1.00 0.00 H +HETATM 28 H6S MY A 1 -0.848 -6.550 4.215 1.00 0.00 H +HETATM 29 C15 MY A 1 -2.009 -6.249 2.467 1.00 0.00 C +HETATM 30 H5R MY A 1 -2.136 -5.629 1.576 1.00 0.00 H +HETATM 31 H5S MY A 1 -2.075 -7.213 2.164 1.00 0.00 H +HETATM 32 C14 MY A 1 -3.322 -6.103 3.250 1.00 0.00 C +HETATM 33 H4R MY A 1 -4.035 -6.759 2.770 1.00 0.00 H +HETATM 34 H4S MY A 1 -3.178 -6.579 4.240 1.00 0.00 H +HETATM 35 C13 MY A 1 -4.008 -4.774 3.227 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.047 -5.032 3.282 1.00 0.00 H +HETATM 37 H3S MY A 1 -3.846 -4.297 2.246 1.00 0.00 H +HETATM 38 C12 MY A 1 -3.506 -3.888 4.301 1.00 0.00 C +HETATM 39 H2R MY A 1 -2.367 -3.880 4.306 1.00 0.00 H +HETATM 40 H2S MY A 1 -3.877 -4.347 5.292 1.00 0.00 H +TER 41 MY A 1 +HETATM 42 C11 PGR B 1 -4.023 -2.437 4.022 1.00 0.00 C +HETATM 43 O12 PGR B 1 -5.177 -2.129 3.775 1.00 0.00 O +HETATM 44 O11 PGR B 1 -2.955 -1.571 3.997 1.00 0.00 O +HETATM 45 C1 PGR B 1 -3.226 -0.241 3.580 1.00 0.00 C +HETATM 46 HR PGR B 1 -3.724 -0.425 2.551 1.00 0.00 H +HETATM 47 HS PGR B 1 -3.805 0.237 4.366 1.00 0.00 H +HETATM 48 C2 PGR B 1 -1.948 0.509 3.253 1.00 0.00 C +HETATM 49 HX PGR B 1 -1.406 0.810 4.166 1.00 0.00 H +HETATM 50 C3 PGR B 1 -0.946 -0.189 2.248 1.00 0.00 C +HETATM 51 HA PGR B 1 -0.518 -1.031 2.765 1.00 0.00 H +HETATM 52 HB PGR B 1 -0.128 0.433 1.843 1.00 0.00 H +HETATM 53 O31 PGR B 1 -1.534 -0.608 1.050 1.00 0.00 O +HETATM 54 P31 PGR B 1 -1.628 -2.144 0.656 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.184 -2.470 1.082 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.284 -1.871 0.312 1.00 0.00 C +HETATM 57 H1A PGR B 1 -4.030 -0.835 0.246 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.132 -1.962 0.916 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.623 -2.637 -1.031 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.454 -3.764 -0.990 1.00 0.00 H +HETATM 61 O35 PGR B 1 -3.743 -2.078 -2.019 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.842 -2.158 -1.583 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.054 -2.212 -1.463 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.755 -2.893 -1.024 1.00 0.00 H +HETATM 65 H3B PGR B 1 -6.319 -1.119 -1.185 1.00 0.00 H +HETATM 66 O33 PGR B 1 -0.831 -3.025 1.494 1.00 0.00 O +HETATM 67 O34 PGR B 1 -1.486 -2.239 -0.795 1.00 0.00 O +HETATM 68 O21 PGR B 1 -2.400 1.806 2.732 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.953 2.726 3.536 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.144 2.521 4.747 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.093 -2.344 -2.851 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -5.175 -2.012 -3.115 1.00 0.00 H +TER 73 PGR B 1 +HETATM 74 C116 PA C 1 -1.233 7.220 -1.457 1.00 0.00 C +HETATM 75 H16R PA C 1 -0.362 7.655 -0.963 1.00 0.00 H +HETATM 76 H16S PA C 1 -1.845 8.036 -1.663 1.00 0.00 H +HETATM 77 H16T PA C 1 -1.776 6.423 -0.855 1.00 0.00 H +HETATM 78 C115 PA C 1 -0.700 6.690 -2.832 1.00 0.00 C +HETATM 79 H15R PA C 1 -0.440 7.557 -3.407 1.00 0.00 H +HETATM 80 H15S PA C 1 0.280 6.227 -2.722 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.682 5.803 -3.552 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.612 6.318 -3.581 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.792 4.838 -2.964 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.296 5.423 -4.951 1.00 0.00 C +HETATM 85 H13R PA C 1 -1.306 6.213 -5.692 1.00 0.00 H +HETATM 86 H13S PA C 1 -0.223 5.269 -4.992 1.00 0.00 H +HETATM 87 C112 PA C 1 -2.002 4.157 -5.397 1.00 0.00 C +HETATM 88 H12R PA C 1 -1.360 3.731 -6.202 1.00 0.00 H +HETATM 89 H12S PA C 1 -2.105 3.326 -4.698 1.00 0.00 H +HETATM 90 C111 PA C 1 -3.370 4.369 -6.028 1.00 0.00 C +HETATM 91 H11R PA C 1 -3.346 4.242 -7.116 1.00 0.00 H +HETATM 92 H11S PA C 1 -3.547 5.403 -5.875 1.00 0.00 H +HETATM 93 C110 PA C 1 -4.497 3.398 -5.589 1.00 0.00 C +HETATM 94 H10R PA C 1 -4.176 2.415 -5.903 1.00 0.00 H +HETATM 95 H10S PA C 1 -5.403 3.643 -6.210 1.00 0.00 H +HETATM 96 C19 PA C 1 -4.948 3.473 -4.111 1.00 0.00 C +HETATM 97 H9R PA C 1 -4.129 3.848 -3.447 1.00 0.00 H +HETATM 98 H9S PA C 1 -5.756 4.272 -3.963 1.00 0.00 H +HETATM 99 C18 PA C 1 -5.370 2.090 -3.418 1.00 0.00 C +HETATM 100 H8R PA C 1 -4.725 1.295 -3.811 1.00 0.00 H +HETATM 101 H8S PA C 1 -6.383 1.837 -3.696 1.00 0.00 H +HETATM 102 C17 PA C 1 -5.353 2.190 -1.915 1.00 0.00 C +HETATM 103 H7R PA C 1 -6.065 1.475 -1.523 1.00 0.00 H +HETATM 104 H7S PA C 1 -5.499 3.166 -1.453 1.00 0.00 H +HETATM 105 C16 PA C 1 -3.919 1.806 -1.389 1.00 0.00 C +HETATM 106 H6R PA C 1 -3.625 0.770 -1.667 1.00 0.00 H +HETATM 107 H6S PA C 1 -3.164 2.473 -1.877 1.00 0.00 H +HETATM 108 C15 PA C 1 -3.631 2.121 0.110 1.00 0.00 C +HETATM 109 H5R PA C 1 -2.528 1.952 0.321 1.00 0.00 H +HETATM 110 H5S PA C 1 -4.134 1.498 0.774 1.00 0.00 H +HETATM 111 C14 PA C 1 -3.807 3.573 0.455 1.00 0.00 C +HETATM 112 H4R PA C 1 -4.780 3.834 0.822 1.00 0.00 H +HETATM 113 H4S PA C 1 -3.720 4.139 -0.447 1.00 0.00 H +HETATM 114 C13 PA C 1 -2.844 4.082 1.462 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.748 5.130 1.319 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.821 3.665 1.301 1.00 0.00 H +HETATM 117 C12 PA C 1 -3.272 4.051 2.903 1.00 0.00 C +HETATM 118 H2R PA C 1 -4.261 4.342 3.139 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.736 4.775 3.531 1.00 0.00 H +TER 120 PA C 1 +HETATM 121 C118 ST D 1 6.312 -2.336 1.518 1.00 0.00 C +HETATM 122 H18R ST D 1 7.118 -2.875 2.027 1.00 0.00 H +HETATM 123 H18S ST D 1 5.877 -1.578 2.142 1.00 0.00 H +HETATM 124 H18T ST D 1 6.828 -1.868 0.742 1.00 0.00 H +HETATM 125 C117 ST D 1 5.331 -3.435 1.078 1.00 0.00 C +HETATM 126 H17R ST D 1 4.494 -2.944 0.604 1.00 0.00 H +HETATM 127 H17S ST D 1 4.965 -3.971 2.039 1.00 0.00 H +HETATM 128 C116 ST D 1 5.999 -4.509 0.250 1.00 0.00 C +HETATM 129 H16R ST D 1 6.841 -4.901 0.939 1.00 0.00 H +HETATM 130 H16S ST D 1 6.540 -4.124 -0.539 1.00 0.00 H +HETATM 131 C115 ST D 1 5.098 -5.601 -0.310 1.00 0.00 C +HETATM 132 H15R ST D 1 4.411 -6.017 0.459 1.00 0.00 H +HETATM 133 H15S ST D 1 5.536 -6.587 -0.536 1.00 0.00 H +HETATM 134 C114 ST D 1 4.493 -5.104 -1.625 1.00 0.00 C +HETATM 135 H14R ST D 1 5.182 -4.949 -2.391 1.00 0.00 H +HETATM 136 H14S ST D 1 3.999 -4.183 -1.342 1.00 0.00 H +HETATM 137 C113 ST D 1 3.149 -5.843 -2.043 1.00 0.00 C +HETATM 138 H13R ST D 1 2.656 -5.354 -2.883 1.00 0.00 H +HETATM 139 H13S ST D 1 3.474 -6.756 -2.509 1.00 0.00 H +HETATM 140 C112 ST D 1 2.032 -6.129 -1.047 1.00 0.00 C +HETATM 141 H12R ST D 1 1.801 -5.163 -0.577 1.00 0.00 H +HETATM 142 H12S ST D 1 2.417 -6.824 -0.310 1.00 0.00 H +HETATM 143 C111 ST D 1 0.697 -6.721 -1.663 1.00 0.00 C +HETATM 144 H11R ST D 1 0.227 -7.292 -0.779 1.00 0.00 H +HETATM 145 H11S ST D 1 0.868 -7.435 -2.433 1.00 0.00 H +HETATM 146 C110 ST D 1 -0.243 -5.644 -1.983 1.00 0.00 C +HETATM 147 H10R ST D 1 0.061 -4.738 -1.495 1.00 0.00 H +HETATM 148 H10S ST D 1 -1.181 -5.786 -1.494 1.00 0.00 H +HETATM 149 C19 ST D 1 -0.477 -5.421 -3.437 1.00 0.00 C +HETATM 150 H9R ST D 1 -1.079 -6.209 -3.786 1.00 0.00 H +HETATM 151 H9S ST D 1 0.530 -5.418 -3.863 1.00 0.00 H +HETATM 152 C18 ST D 1 -1.155 -4.021 -3.816 1.00 0.00 C +HETATM 153 H8R ST D 1 -0.689 -3.281 -3.232 1.00 0.00 H +HETATM 154 H8S ST D 1 -2.218 -4.151 -3.584 1.00 0.00 H +HETATM 155 C17 ST D 1 -0.971 -3.639 -5.283 1.00 0.00 C +HETATM 156 H7R ST D 1 -1.002 -4.560 -5.902 1.00 0.00 H +HETATM 157 H7S ST D 1 0.030 -3.296 -5.477 1.00 0.00 H +HETATM 158 C16 ST D 1 -2.024 -2.608 -5.751 1.00 0.00 C +HETATM 159 H6R ST D 1 -2.084 -2.663 -6.846 1.00 0.00 H +HETATM 160 H6S ST D 1 -3.014 -2.903 -5.465 1.00 0.00 H +HETATM 161 C15 ST D 1 -1.810 -1.097 -5.432 1.00 0.00 C +HETATM 162 H5R ST D 1 -2.807 -0.669 -5.636 1.00 0.00 H +HETATM 163 H5S ST D 1 -1.308 -0.552 -6.213 1.00 0.00 H +HETATM 164 C14 ST D 1 -1.057 -0.753 -4.167 1.00 0.00 C +HETATM 165 H4R ST D 1 -1.513 -1.251 -3.368 1.00 0.00 H +HETATM 166 H4S ST D 1 -0.031 -1.160 -4.359 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.886 0.659 -3.803 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.800 1.252 -3.813 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.193 1.179 -4.447 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.259 0.795 -2.427 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.843 0.345 -1.564 1.00 0.00 H +HETATM 172 H2S ST D 1 0.650 0.091 -2.329 1.00 0.00 H +TER 173 ST D 1 +HETATM 174 C11 PGR E 1 0.164 2.180 -2.113 1.00 0.00 C +HETATM 175 O12 PGR E 1 0.477 3.028 -2.924 1.00 0.00 O +HETATM 176 O11 PGR E 1 0.219 2.446 -0.784 1.00 0.00 O +HETATM 177 C1 PGR E 1 0.941 3.691 -0.512 1.00 0.00 C +HETATM 178 HR PGR E 1 1.996 3.537 -0.871 1.00 0.00 H +HETATM 179 HS PGR E 1 0.557 4.506 -0.994 1.00 0.00 H +HETATM 180 C2 PGR E 1 1.067 3.885 1.042 1.00 0.00 C +HETATM 181 HX PGR E 1 0.271 3.243 1.496 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.716 5.301 1.600 1.00 0.00 C +HETATM 183 HA PGR E 1 -0.311 5.573 1.306 1.00 0.00 H +HETATM 184 HB PGR E 1 1.481 6.022 1.251 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.812 5.277 2.987 1.00 0.00 O +HETATM 186 P31 PGR E 1 0.569 6.574 3.844 1.00 0.00 P +HETATM 187 O32 PGR E 1 -0.716 6.102 4.505 1.00 0.00 O +HETATM 188 C31 PGR E 1 -0.673 5.413 5.662 1.00 0.00 C +HETATM 189 H1A PGR E 1 -1.710 5.152 5.975 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.326 6.106 6.416 1.00 0.00 H +HETATM 191 C32 PGR E 1 0.183 4.133 5.556 1.00 0.00 C +HETATM 192 H2A PGR E 1 1.251 4.384 5.421 1.00 0.00 H +HETATM 193 O35 PGR E 1 -0.276 3.387 4.425 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -0.092 4.047 3.715 1.00 0.00 H +HETATM 195 C33 PGR E 1 0.038 3.291 6.816 1.00 0.00 C +HETATM 196 H3A PGR E 1 0.539 2.309 6.803 1.00 0.00 H +HETATM 197 H3B PGR E 1 0.503 3.853 7.607 1.00 0.00 H +HETATM 198 O33 PGR E 1 0.272 7.650 2.864 1.00 0.00 O +HETATM 199 O34 PGR E 1 1.686 6.716 4.823 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.355 3.359 1.555 1.00 0.00 O +HETATM 201 C21 PGR E 1 3.471 3.971 1.277 1.00 0.00 C +HETATM 202 O22 PGR E 1 3.596 4.773 0.403 1.00 0.00 O +HETATM 203 O36 PGR E 1 -1.390 3.064 7.085 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -1.710 2.798 6.132 1.00 0.00 H +TER 205 PGR E 1 +HETATM 206 C12 OL F 1 4.706 3.592 2.056 1.00 0.00 C +HETATM 207 H2R OL F 1 5.576 3.894 1.482 1.00 0.00 H +HETATM 208 H2S OL F 1 4.786 3.959 3.093 1.00 0.00 H +HETATM 209 C13 OL F 1 4.886 2.087 2.258 1.00 0.00 C +HETATM 210 H3R OL F 1 4.900 1.762 1.259 1.00 0.00 H +HETATM 211 H3S OL F 1 5.842 1.798 2.715 1.00 0.00 H +HETATM 212 C14 OL F 1 3.892 1.470 3.199 1.00 0.00 C +HETATM 213 H4R OL F 1 4.332 1.348 4.144 1.00 0.00 H +HETATM 214 H4S OL F 1 3.199 2.195 3.438 1.00 0.00 H +HETATM 215 C15 OL F 1 3.190 0.201 2.968 1.00 0.00 C +HETATM 216 H5R OL F 1 3.921 -0.633 3.119 1.00 0.00 H +HETATM 217 H5S OL F 1 2.295 0.016 3.642 1.00 0.00 H +HETATM 218 C16 OL F 1 2.810 -0.054 1.506 1.00 0.00 C +HETATM 219 H6R OL F 1 3.643 0.121 0.878 1.00 0.00 H +HETATM 220 H6S OL F 1 2.073 0.648 1.077 1.00 0.00 H +HETATM 221 C17 OL F 1 2.255 -1.405 1.306 1.00 0.00 C +HETATM 222 H7R OL F 1 3.007 -2.173 1.423 1.00 0.00 H +HETATM 223 H7S OL F 1 1.505 -1.528 2.105 1.00 0.00 H +HETATM 224 C18 OL F 1 1.647 -1.571 -0.067 1.00 0.00 C +HETATM 225 H8R OL F 1 1.123 -2.527 -0.196 1.00 0.00 H +HETATM 226 H8S OL F 1 0.846 -0.768 -0.244 1.00 0.00 H +HETATM 227 C19 OL F 1 2.615 -1.404 -1.181 1.00 0.00 C +HETATM 228 H9R OL F 1 3.276 -0.521 -1.117 1.00 0.00 H +HETATM 229 C110 OL F 1 2.890 -2.220 -2.126 1.00 0.00 C +HETATM 230 H10R OL F 1 2.293 -3.121 -2.185 1.00 0.00 H +HETATM 231 C111 OL F 1 3.915 -2.010 -3.164 1.00 0.00 C +HETATM 232 H11R OL F 1 4.540 -2.920 -3.287 1.00 0.00 H +HETATM 233 H11S OL F 1 4.676 -1.314 -2.705 1.00 0.00 H +HETATM 234 C112 OL F 1 3.359 -1.561 -4.510 1.00 0.00 C +HETATM 235 H12R OL F 1 3.720 -2.345 -5.269 1.00 0.00 H +HETATM 236 H12S OL F 1 2.286 -1.654 -4.417 1.00 0.00 H +HETATM 237 C113 OL F 1 3.796 -0.171 -4.937 1.00 0.00 C +HETATM 238 H13R OL F 1 4.843 -0.193 -5.113 1.00 0.00 H +HETATM 239 H13S OL F 1 3.364 -0.029 -5.903 1.00 0.00 H +HETATM 240 C114 OL F 1 3.417 1.001 -4.060 1.00 0.00 C +HETATM 241 H14R OL F 1 2.581 1.508 -4.554 1.00 0.00 H +HETATM 242 H14S OL F 1 3.087 0.620 -3.093 1.00 0.00 H +HETATM 243 C115 OL F 1 4.625 1.995 -3.776 1.00 0.00 C +HETATM 244 H15R OL F 1 5.042 2.256 -4.725 1.00 0.00 H +HETATM 245 H15S OL F 1 5.343 1.524 -3.155 1.00 0.00 H +HETATM 246 C116 OL F 1 4.302 3.222 -2.955 1.00 0.00 C +HETATM 247 H16R OL F 1 3.992 2.845 -1.962 1.00 0.00 H +HETATM 248 H16S OL F 1 5.233 3.656 -2.711 1.00 0.00 H +HETATM 249 C117 OL F 1 3.372 4.226 -3.643 1.00 0.00 C +HETATM 250 H17R OL F 1 3.749 4.423 -4.683 1.00 0.00 H +HETATM 251 H17S OL F 1 2.385 3.758 -3.790 1.00 0.00 H +HETATM 252 C118 OL F 1 3.103 5.574 -2.997 1.00 0.00 C +HETATM 253 H18R OL F 1 2.278 5.995 -3.565 1.00 0.00 H +HETATM 254 H18S OL F 1 2.823 5.498 -1.949 1.00 0.00 H +HETATM 255 H18T OL F 1 3.963 6.270 -2.979 1.00 0.00 H +TER 256 OL F 1 +ENDMDL +MODEL 5 +HETATM 1 H14T MY A 1 2.003 1.349 7.057 1.00 0.00 H +HETATM 2 C114 MY A 1 1.325 0.755 6.489 1.00 0.00 C +HETATM 3 H14R MY A 1 0.889 1.302 5.616 1.00 0.00 H +HETATM 4 H14S MY A 1 0.470 0.663 7.159 1.00 0.00 H +HETATM 5 C113 MY A 1 1.880 -0.612 6.030 1.00 0.00 C +HETATM 6 H13R MY A 1 2.295 -1.141 6.852 1.00 0.00 H +HETATM 7 H13S MY A 1 2.796 -0.404 5.421 1.00 0.00 H +HETATM 8 C112 MY A 1 0.868 -1.444 5.222 1.00 0.00 C +HETATM 9 H12R MY A 1 0.369 -1.008 4.309 1.00 0.00 H +HETATM 10 H12S MY A 1 0.006 -1.681 5.852 1.00 0.00 H +HETATM 11 C111 MY A 1 1.631 -2.691 4.726 1.00 0.00 C +HETATM 12 H11R MY A 1 2.052 -3.102 5.671 1.00 0.00 H +HETATM 13 H11S MY A 1 2.471 -2.359 4.178 1.00 0.00 H +HETATM 14 C110 MY A 1 0.848 -3.704 3.861 1.00 0.00 C +HETATM 15 H10R MY A 1 0.210 -3.146 3.165 1.00 0.00 H +HETATM 16 H10S MY A 1 0.143 -4.150 4.598 1.00 0.00 H +HETATM 17 C19 MY A 1 1.646 -4.763 3.030 1.00 0.00 C +HETATM 18 H9R MY A 1 2.581 -4.975 3.505 1.00 0.00 H +HETATM 19 H9S MY A 1 1.811 -4.466 2.038 1.00 0.00 H +HETATM 20 C18 MY A 1 1.017 -6.058 2.879 1.00 0.00 C +HETATM 21 H8R MY A 1 0.935 -6.494 3.876 1.00 0.00 H +HETATM 22 H8S MY A 1 1.653 -6.809 2.353 1.00 0.00 H +HETATM 23 C17 MY A 1 -0.270 -6.116 2.145 1.00 0.00 C +HETATM 24 H7R MY A 1 -0.373 -6.833 1.445 1.00 0.00 H +HETATM 25 H7S MY A 1 -0.311 -5.181 1.612 1.00 0.00 H +HETATM 26 C16 MY A 1 -1.454 -6.419 3.025 1.00 0.00 C +HETATM 27 H6R MY A 1 -1.383 -5.791 3.914 1.00 0.00 H +HETATM 28 H6S MY A 1 -1.489 -7.455 3.339 1.00 0.00 H +HETATM 29 C15 MY A 1 -2.846 -6.133 2.348 1.00 0.00 C +HETATM 30 H5R MY A 1 -2.847 -5.269 1.772 1.00 0.00 H +HETATM 31 H5S MY A 1 -2.977 -6.828 1.556 1.00 0.00 H +HETATM 32 C14 MY A 1 -3.952 -6.227 3.338 1.00 0.00 C +HETATM 33 H4R MY A 1 -4.782 -6.724 2.769 1.00 0.00 H +HETATM 34 H4S MY A 1 -3.731 -6.924 4.198 1.00 0.00 H +HETATM 35 C13 MY A 1 -4.429 -4.823 3.716 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.291 -4.811 4.388 1.00 0.00 H +HETATM 37 H3S MY A 1 -4.855 -4.478 2.747 1.00 0.00 H +HETATM 38 C12 MY A 1 -3.433 -3.767 4.125 1.00 0.00 C +HETATM 39 H2R MY A 1 -2.557 -3.724 3.439 1.00 0.00 H +HETATM 40 H2S MY A 1 -2.991 -4.026 5.093 1.00 0.00 H +TER 41 MY A 1 +HETATM 42 C11 PGR B 1 -3.998 -2.325 3.995 1.00 0.00 C +HETATM 43 O12 PGR B 1 -5.104 -2.042 4.091 1.00 0.00 O +HETATM 44 O11 PGR B 1 -2.920 -1.515 3.770 1.00 0.00 O +HETATM 45 C1 PGR B 1 -3.199 -0.213 3.191 1.00 0.00 C +HETATM 46 HR PGR B 1 -3.544 -0.270 2.203 1.00 0.00 H +HETATM 47 HS PGR B 1 -3.986 0.293 3.737 1.00 0.00 H +HETATM 48 C2 PGR B 1 -1.955 0.621 3.026 1.00 0.00 C +HETATM 49 HX PGR B 1 -1.557 0.611 4.051 1.00 0.00 H +HETATM 50 C3 PGR B 1 -1.090 0.032 1.946 1.00 0.00 C +HETATM 51 HA PGR B 1 -0.476 -0.751 2.327 1.00 0.00 H +HETATM 52 HB PGR B 1 -0.492 0.886 1.580 1.00 0.00 H +HETATM 53 O31 PGR B 1 -1.749 -0.493 0.824 1.00 0.00 O +HETATM 54 P31 PGR B 1 -2.010 -2.073 0.409 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.465 -2.357 0.990 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.652 -2.170 0.210 1.00 0.00 C +HETATM 57 H1A PGR B 1 -4.572 -1.164 -0.214 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.515 -2.303 0.858 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.861 -3.121 -1.018 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.438 -4.072 -0.833 1.00 0.00 H +HETATM 61 O35 PGR B 1 -4.239 -2.581 -2.225 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -3.302 -2.438 -1.961 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.326 -3.282 -1.384 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.794 -3.597 -0.442 1.00 0.00 H +HETATM 65 H3B PGR B 1 -6.784 -2.353 -1.801 1.00 0.00 H +HETATM 66 O33 PGR B 1 -1.110 -2.952 1.211 1.00 0.00 O +HETATM 67 O34 PGR B 1 -1.963 -2.109 -1.065 1.00 0.00 O +HETATM 68 O21 PGR B 1 -2.275 1.952 2.551 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.037 2.873 3.152 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.578 2.685 4.260 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.449 -4.333 -2.338 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -6.040 -3.911 -3.158 1.00 0.00 H +TER 73 PGR B 1 +HETATM 74 C116 PA C 1 -1.081 7.786 -1.185 1.00 0.00 C +HETATM 75 H16R PA C 1 -0.467 8.570 -0.868 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.157 8.024 -0.962 1.00 0.00 H +HETATM 77 H16T PA C 1 -0.850 6.898 -0.671 1.00 0.00 H +HETATM 78 C115 PA C 1 -0.806 7.415 -2.607 1.00 0.00 C +HETATM 79 H15R PA C 1 -1.000 8.359 -3.198 1.00 0.00 H +HETATM 80 H15S PA C 1 0.284 7.206 -2.691 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.730 6.361 -3.181 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.770 6.563 -2.974 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.657 5.405 -2.623 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.518 6.084 -4.647 1.00 0.00 C +HETATM 85 H13R PA C 1 -1.936 6.859 -5.279 1.00 0.00 H +HETATM 86 H13S PA C 1 -0.434 6.113 -5.008 1.00 0.00 H +HETATM 87 C112 PA C 1 -2.206 4.782 -5.119 1.00 0.00 C +HETATM 88 H12R PA C 1 -1.933 4.440 -6.086 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.943 3.926 -4.478 1.00 0.00 H +HETATM 90 C111 PA C 1 -3.743 4.883 -5.075 1.00 0.00 C +HETATM 91 H11R PA C 1 -4.122 5.618 -5.788 1.00 0.00 H +HETATM 92 H11S PA C 1 -4.163 5.455 -4.298 1.00 0.00 H +HETATM 93 C110 PA C 1 -4.455 3.628 -5.118 1.00 0.00 C +HETATM 94 H10R PA C 1 -4.035 2.887 -5.898 1.00 0.00 H +HETATM 95 H10S PA C 1 -5.463 3.844 -5.466 1.00 0.00 H +HETATM 96 C19 PA C 1 -4.565 3.018 -3.698 1.00 0.00 C +HETATM 97 H9R PA C 1 -3.561 3.102 -3.215 1.00 0.00 H +HETATM 98 H9S PA C 1 -5.330 3.633 -3.196 1.00 0.00 H +HETATM 99 C18 PA C 1 -4.989 1.566 -3.532 1.00 0.00 C +HETATM 100 H8R PA C 1 -4.315 0.829 -3.871 1.00 0.00 H +HETATM 101 H8S PA C 1 -5.899 1.364 -4.163 1.00 0.00 H +HETATM 102 C17 PA C 1 -5.015 1.178 -2.074 1.00 0.00 C +HETATM 103 H7R PA C 1 -5.446 0.180 -1.985 1.00 0.00 H +HETATM 104 H7S PA C 1 -5.512 1.829 -1.446 1.00 0.00 H +HETATM 105 C16 PA C 1 -3.650 1.166 -1.386 1.00 0.00 C +HETATM 106 H6R PA C 1 -3.123 0.221 -1.492 1.00 0.00 H +HETATM 107 H6S PA C 1 -3.063 1.972 -1.867 1.00 0.00 H +HETATM 108 C15 PA C 1 -3.536 1.738 -0.026 1.00 0.00 C +HETATM 109 H5R PA C 1 -2.492 1.574 0.273 1.00 0.00 H +HETATM 110 H5S PA C 1 -4.052 1.101 0.702 1.00 0.00 H +HETATM 111 C14 PA C 1 -3.829 3.231 0.082 1.00 0.00 C +HETATM 112 H4R PA C 1 -4.861 3.496 0.238 1.00 0.00 H +HETATM 113 H4S PA C 1 -3.786 3.623 -0.988 1.00 0.00 H +HETATM 114 C13 PA C 1 -2.898 4.162 0.869 1.00 0.00 C +HETATM 115 H3R PA C 1 -3.015 5.176 0.335 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.938 3.852 0.685 1.00 0.00 H +HETATM 117 C12 PA C 1 -3.095 4.157 2.431 1.00 0.00 C +HETATM 118 H2R PA C 1 -4.005 4.614 2.684 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.259 4.729 2.805 1.00 0.00 H +TER 120 PA C 1 +HETATM 121 C118 ST D 1 6.440 -2.360 0.481 1.00 0.00 C +HETATM 122 H18R ST D 1 6.994 -2.736 1.392 1.00 0.00 H +HETATM 123 H18S ST D 1 6.251 -1.299 0.712 1.00 0.00 H +HETATM 124 H18T ST D 1 7.130 -2.288 -0.383 1.00 0.00 H +HETATM 125 C117 ST D 1 5.058 -3.160 0.282 1.00 0.00 C +HETATM 126 H17R ST D 1 4.616 -2.792 -0.657 1.00 0.00 H +HETATM 127 H17S ST D 1 4.334 -2.892 1.044 1.00 0.00 H +HETATM 128 C116 ST D 1 5.181 -4.705 0.172 1.00 0.00 C +HETATM 129 H16R ST D 1 5.580 -5.039 1.111 1.00 0.00 H +HETATM 130 H16S ST D 1 6.042 -4.858 -0.495 1.00 0.00 H +HETATM 131 C115 ST D 1 3.882 -5.432 -0.246 1.00 0.00 C +HETATM 132 H15R ST D 1 3.146 -5.277 0.500 1.00 0.00 H +HETATM 133 H15S ST D 1 4.020 -6.543 -0.120 1.00 0.00 H +HETATM 134 C114 ST D 1 3.468 -5.144 -1.625 1.00 0.00 C +HETATM 135 H14R ST D 1 4.232 -5.207 -2.402 1.00 0.00 H +HETATM 136 H14S ST D 1 3.265 -4.112 -1.739 1.00 0.00 H +HETATM 137 C113 ST D 1 2.189 -5.866 -2.047 1.00 0.00 C +HETATM 138 H13R ST D 1 1.963 -5.446 -3.070 1.00 0.00 H +HETATM 139 H13S ST D 1 2.504 -6.857 -2.347 1.00 0.00 H +HETATM 140 C112 ST D 1 1.008 -5.863 -1.058 1.00 0.00 C +HETATM 141 H12R ST D 1 0.821 -4.856 -0.695 1.00 0.00 H +HETATM 142 H12S ST D 1 1.318 -6.413 -0.224 1.00 0.00 H +HETATM 143 C111 ST D 1 -0.308 -6.399 -1.547 1.00 0.00 C +HETATM 144 H11R ST D 1 -0.757 -6.883 -0.699 1.00 0.00 H +HETATM 145 H11S ST D 1 -0.135 -7.206 -2.278 1.00 0.00 H +HETATM 146 C110 ST D 1 -1.193 -5.429 -2.277 1.00 0.00 C +HETATM 147 H10R ST D 1 -1.492 -4.620 -1.687 1.00 0.00 H +HETATM 148 H10S ST D 1 -2.224 -5.827 -2.479 1.00 0.00 H +HETATM 149 C19 ST D 1 -0.715 -4.886 -3.582 1.00 0.00 C +HETATM 150 H9R ST D 1 -0.631 -5.750 -4.220 1.00 0.00 H +HETATM 151 H9S ST D 1 0.239 -4.323 -3.478 1.00 0.00 H +HETATM 152 C18 ST D 1 -1.691 -3.840 -4.144 1.00 0.00 C +HETATM 153 H8R ST D 1 -1.788 -2.902 -3.494 1.00 0.00 H +HETATM 154 H8S ST D 1 -2.727 -4.217 -4.127 1.00 0.00 H +HETATM 155 C17 ST D 1 -1.185 -3.174 -5.440 1.00 0.00 C +HETATM 156 H7R ST D 1 -1.022 -3.968 -6.146 1.00 0.00 H +HETATM 157 H7S ST D 1 -0.121 -2.810 -5.369 1.00 0.00 H +HETATM 158 C16 ST D 1 -2.008 -2.028 -6.067 1.00 0.00 C +HETATM 159 H6R ST D 1 -2.016 -2.189 -7.179 1.00 0.00 H +HETATM 160 H6S ST D 1 -3.091 -2.032 -5.747 1.00 0.00 H +HETATM 161 C15 ST D 1 -1.396 -0.675 -5.690 1.00 0.00 C +HETATM 162 H5R ST D 1 -1.954 0.252 -6.068 1.00 0.00 H +HETATM 163 H5S ST D 1 -0.463 -0.682 -6.207 1.00 0.00 H +HETATM 164 C14 ST D 1 -1.160 -0.400 -4.284 1.00 0.00 C +HETATM 165 H4R ST D 1 -2.111 -0.588 -3.724 1.00 0.00 H +HETATM 166 H4S ST D 1 -0.335 -0.986 -3.838 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.611 1.007 -4.058 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.346 1.860 -4.188 1.00 0.00 H +HETATM 169 H3S ST D 1 0.106 1.240 -4.859 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.000 1.236 -2.659 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.715 0.931 -1.888 1.00 0.00 H +HETATM 172 H2S ST D 1 0.889 0.653 -2.382 1.00 0.00 H +TER 173 ST D 1 +HETATM 174 C11 PGR E 1 0.362 2.666 -2.325 1.00 0.00 C +HETATM 175 O12 PGR E 1 0.397 3.574 -3.197 1.00 0.00 O +HETATM 176 O11 PGR E 1 0.632 2.847 -1.061 1.00 0.00 O +HETATM 177 C1 PGR E 1 0.886 4.180 -0.570 1.00 0.00 C +HETATM 178 HR PGR E 1 1.657 4.570 -1.116 1.00 0.00 H +HETATM 179 HS PGR E 1 0.009 4.767 -0.854 1.00 0.00 H +HETATM 180 C2 PGR E 1 1.080 4.186 1.000 1.00 0.00 C +HETATM 181 HX PGR E 1 0.350 3.606 1.533 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.045 5.644 1.424 1.00 0.00 C +HETATM 183 HA PGR E 1 0.274 6.284 0.970 1.00 0.00 H +HETATM 184 HB PGR E 1 2.044 5.999 1.075 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.115 5.863 2.823 1.00 0.00 O +HETATM 186 P31 PGR E 1 0.638 7.261 3.344 1.00 0.00 P +HETATM 187 O32 PGR E 1 -0.872 6.973 3.792 1.00 0.00 O +HETATM 188 C31 PGR E 1 -1.238 6.467 5.068 1.00 0.00 C +HETATM 189 H1A PGR E 1 -2.277 6.389 5.174 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.930 7.275 5.785 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.401 5.200 5.447 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.676 5.341 5.490 1.00 0.00 H +HETATM 193 O35 PGR E 1 -0.583 4.178 4.487 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -0.152 4.485 3.654 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.895 4.628 6.820 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.261 3.758 7.000 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.749 5.472 7.548 1.00 0.00 H +HETATM 198 O33 PGR E 1 0.785 8.074 2.151 1.00 0.00 O +HETATM 199 O34 PGR E 1 1.357 7.553 4.563 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.311 3.586 1.454 1.00 0.00 O +HETATM 201 C21 PGR E 1 3.523 3.925 1.074 1.00 0.00 C +HETATM 202 O22 PGR E 1 3.779 4.652 0.156 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.316 4.338 6.798 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.480 3.829 5.977 1.00 0.00 H +TER 205 PGR E 1 +HETATM 206 C12 OL F 1 4.575 3.057 1.698 1.00 0.00 C +HETATM 207 H2R OL F 1 5.613 3.412 1.378 1.00 0.00 H +HETATM 208 H2S OL F 1 4.540 3.187 2.777 1.00 0.00 H +HETATM 209 C13 OL F 1 4.302 1.586 1.423 1.00 0.00 C +HETATM 210 H3R OL F 1 3.917 1.582 0.409 1.00 0.00 H +HETATM 211 H3S OL F 1 5.249 1.093 1.280 1.00 0.00 H +HETATM 212 C14 OL F 1 3.268 0.895 2.399 1.00 0.00 C +HETATM 213 H4R OL F 1 3.667 0.867 3.370 1.00 0.00 H +HETATM 214 H4S OL F 1 2.373 1.516 2.562 1.00 0.00 H +HETATM 215 C15 OL F 1 2.994 -0.502 1.933 1.00 0.00 C +HETATM 216 H5R OL F 1 3.918 -1.116 1.935 1.00 0.00 H +HETATM 217 H5S OL F 1 2.349 -0.983 2.727 1.00 0.00 H +HETATM 218 C16 OL F 1 2.396 -0.588 0.517 1.00 0.00 C +HETATM 219 H6R OL F 1 3.099 -0.378 -0.245 1.00 0.00 H +HETATM 220 H6S OL F 1 1.599 0.170 0.355 1.00 0.00 H +HETATM 221 C17 OL F 1 1.700 -1.922 0.189 1.00 0.00 C +HETATM 222 H7R OL F 1 2.384 -2.778 0.364 1.00 0.00 H +HETATM 223 H7S OL F 1 0.862 -2.042 0.843 1.00 0.00 H +HETATM 224 C18 OL F 1 1.080 -1.932 -1.216 1.00 0.00 C +HETATM 225 H8R OL F 1 0.368 -2.703 -1.401 1.00 0.00 H +HETATM 226 H8S OL F 1 0.524 -1.017 -1.378 1.00 0.00 H +HETATM 227 C19 OL F 1 2.180 -2.148 -2.144 1.00 0.00 C +HETATM 228 H9R OL F 1 3.173 -2.087 -1.696 1.00 0.00 H +HETATM 229 C110 OL F 1 2.086 -2.219 -3.498 1.00 0.00 C +HETATM 230 H10R OL F 1 1.106 -2.224 -3.949 1.00 0.00 H +HETATM 231 C111 OL F 1 3.262 -2.608 -4.318 1.00 0.00 C +HETATM 232 H11R OL F 1 2.949 -3.451 -4.933 1.00 0.00 H +HETATM 233 H11S OL F 1 4.139 -2.768 -3.648 1.00 0.00 H +HETATM 234 C112 OL F 1 3.657 -1.485 -5.201 1.00 0.00 C +HETATM 235 H12R OL F 1 4.412 -1.989 -5.894 1.00 0.00 H +HETATM 236 H12S OL F 1 2.826 -1.119 -5.917 1.00 0.00 H +HETATM 237 C113 OL F 1 4.514 -0.505 -4.383 1.00 0.00 C +HETATM 238 H13R OL F 1 5.339 -0.905 -3.920 1.00 0.00 H +HETATM 239 H13S OL F 1 5.080 0.088 -5.109 1.00 0.00 H +HETATM 240 C114 OL F 1 3.843 0.580 -3.563 1.00 0.00 C +HETATM 241 H14R OL F 1 3.111 1.129 -4.250 1.00 0.00 H +HETATM 242 H14S OL F 1 3.256 0.213 -2.747 1.00 0.00 H +HETATM 243 C115 OL F 1 4.807 1.560 -2.879 1.00 0.00 C +HETATM 244 H15R OL F 1 5.508 1.917 -3.590 1.00 0.00 H +HETATM 245 H15S OL F 1 5.321 1.010 -2.029 1.00 0.00 H +HETATM 246 C116 OL F 1 4.276 2.912 -2.387 1.00 0.00 C +HETATM 247 H16R OL F 1 3.405 2.812 -1.692 1.00 0.00 H +HETATM 248 H16S OL F 1 5.037 3.356 -1.783 1.00 0.00 H +HETATM 249 C117 OL F 1 3.995 3.795 -3.530 1.00 0.00 C +HETATM 250 H17R OL F 1 4.500 3.629 -4.433 1.00 0.00 H +HETATM 251 H17S OL F 1 2.969 3.638 -3.865 1.00 0.00 H +HETATM 252 C118 OL F 1 4.098 5.270 -3.257 1.00 0.00 C +HETATM 253 H18R OL F 1 3.895 5.808 -4.185 1.00 0.00 H +HETATM 254 H18S OL F 1 3.385 5.645 -2.548 1.00 0.00 H +HETATM 255 H18T OL F 1 5.137 5.560 -2.878 1.00 0.00 H +TER 256 OL F 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 4 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 42 +CONECT 39 38 +CONECT 40 38 +CONECT 42 38 43 44 +CONECT 43 42 +CONECT 44 42 45 +CONECT 45 44 46 47 48 +CONECT 46 45 +CONECT 47 45 +CONECT 48 45 49 50 68 +CONECT 49 48 +CONECT 50 48 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 54 +CONECT 54 53 55 66 67 +CONECT 55 54 56 +CONECT 56 55 57 58 59 +CONECT 57 56 +CONECT 58 56 +CONECT 59 56 60 61 63 +CONECT 60 59 +CONECT 61 59 62 +CONECT 62 61 +CONECT 63 59 64 65 71 +CONECT 64 63 +CONECT 65 63 +CONECT 66 54 +CONECT 67 54 +CONECT 68 48 69 +CONECT 69 68 70 117 +CONECT 70 69 +CONECT 71 63 72 +CONECT 72 71 +CONECT 74 75 76 77 78 +CONECT 75 74 +CONECT 76 74 +CONECT 77 74 +CONECT 78 74 79 80 81 +CONECT 79 78 +CONECT 80 78 +CONECT 81 78 82 83 84 +CONECT 82 81 +CONECT 83 81 +CONECT 84 81 85 86 87 +CONECT 85 84 +CONECT 86 84 +CONECT 87 84 88 89 90 +CONECT 88 87 +CONECT 89 87 +CONECT 90 87 91 92 93 +CONECT 91 90 +CONECT 92 90 +CONECT 93 90 94 95 96 +CONECT 94 93 +CONECT 95 93 +CONECT 96 93 97 98 99 +CONECT 97 96 +CONECT 98 96 +CONECT 99 96 100 101 102 +CONECT 100 99 +CONECT 101 99 +CONECT 102 99 103 104 105 +CONECT 103 102 +CONECT 104 102 +CONECT 105 102 106 107 108 +CONECT 106 105 +CONECT 107 105 +CONECT 108 105 109 110 111 +CONECT 109 108 +CONECT 110 108 +CONECT 111 108 112 113 114 +CONECT 112 111 +CONECT 113 111 +CONECT 114 111 115 116 117 +CONECT 115 114 +CONECT 116 114 +CONECT 117 69 114 118 119 +CONECT 118 117 +CONECT 119 117 +CONECT 121 122 123 124 125 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 +CONECT 125 121 126 127 128 +CONECT 126 125 +CONECT 127 125 +CONECT 128 125 129 130 131 +CONECT 129 128 +CONECT 130 128 +CONECT 131 128 132 133 134 +CONECT 132 131 +CONECT 133 131 +CONECT 134 131 135 136 137 +CONECT 135 134 +CONECT 136 134 +CONECT 137 134 138 139 140 +CONECT 138 137 +CONECT 139 137 +CONECT 140 137 141 142 143 +CONECT 141 140 +CONECT 142 140 +CONECT 143 140 144 145 146 +CONECT 144 143 +CONECT 145 143 +CONECT 146 143 147 148 149 +CONECT 147 146 +CONECT 148 146 +CONECT 149 146 150 151 152 +CONECT 150 149 +CONECT 151 149 +CONECT 152 149 153 154 155 +CONECT 153 152 +CONECT 154 152 +CONECT 155 152 156 157 158 +CONECT 156 155 +CONECT 157 155 +CONECT 158 155 159 160 161 +CONECT 159 158 +CONECT 160 158 +CONECT 161 158 162 163 164 +CONECT 162 161 +CONECT 163 161 +CONECT 164 161 165 166 167 +CONECT 165 164 +CONECT 166 164 +CONECT 167 164 168 169 170 +CONECT 168 167 +CONECT 169 167 +CONECT 170 167 171 172 174 +CONECT 171 170 +CONECT 172 170 +CONECT 174 170 175 176 +CONECT 175 174 +CONECT 176 174 177 +CONECT 177 176 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 177 181 182 200 +CONECT 181 180 +CONECT 182 180 183 184 185 +CONECT 183 182 +CONECT 184 182 +CONECT 185 182 186 +CONECT 186 185 187 198 199 +CONECT 187 186 188 +CONECT 188 187 189 190 191 +CONECT 189 188 +CONECT 190 188 +CONECT 191 188 192 193 195 +CONECT 192 191 +CONECT 193 191 194 +CONECT 194 193 +CONECT 195 191 196 197 203 +CONECT 196 195 +CONECT 197 195 +CONECT 198 186 +CONECT 199 186 +CONECT 200 180 201 +CONECT 201 200 202 206 +CONECT 202 201 +CONECT 203 195 204 +CONECT 204 203 +CONECT 206 201 207 208 209 +CONECT 207 206 +CONECT 208 206 +CONECT 209 206 210 211 212 +CONECT 210 209 +CONECT 211 209 +CONECT 212 209 213 214 215 +CONECT 213 212 +CONECT 214 212 +CONECT 215 212 216 217 218 +CONECT 216 215 +CONECT 217 215 +CONECT 218 215 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 224 +CONECT 222 221 +CONECT 223 221 +CONECT 224 221 225 226 227 +CONECT 225 224 +CONECT 226 224 +CONECT 227 224 228 229 +CONECT 228 227 +CONECT 229 227 230 231 +CONECT 230 229 +CONECT 231 229 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 231 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 247 248 249 +CONECT 247 246 +CONECT 248 246 +CONECT 249 246 250 251 252 +CONECT 250 249 +CONECT 251 249 +CONECT 252 249 253 254 255 +CONECT 253 252 +CONECT 254 252 +CONECT 255 252 +END diff --git a/amber/test/cases/lipid.05/test.0.leap b/amber/test/cases/lipid.05/test.0.leap new file mode 100644 index 00000000..25b9ebde --- /dev/null +++ b/amber/test/cases/lipid.05/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.lipid21 +chain_1 = sequence { AR SPM SA } +chain_2 = sequence { DHA SPM SA } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.05/test.json b/amber/test/cases/lipid.05/test.json new file mode 100644 index 00000000..662ce997 --- /dev/null +++ b/amber/test/cases/lipid.05/test.json @@ -0,0 +1,10 @@ +[ + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.05/test.pdb b/amber/test/cases/lipid.05/test.pdb new file mode 100644 index 00000000..81003a3c --- /dev/null +++ b/amber/test/cases/lipid.05/test.pdb @@ -0,0 +1,1616 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 C116 AR A 1 -5.613 3.353 -3.092 1.00 0.00 C +HETATM 2 H16R AR A 1 -6.417 4.165 -2.719 1.00 0.00 H +HETATM 3 H16S AR A 1 -5.167 3.277 -2.044 1.00 0.00 H +HETATM 4 C115 AR A 1 -6.341 2.081 -3.397 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.990 2.134 -4.283 1.00 0.00 H +HETATM 6 C114 AR A 1 -6.132 0.895 -2.921 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.605 0.133 -3.355 1.00 0.00 H +HETATM 8 C113 AR A 1 -5.151 0.454 -1.773 1.00 0.00 C +HETATM 9 H13R AR A 1 -4.332 1.093 -1.809 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.648 -0.638 -2.158 1.00 0.00 H +HETATM 11 C112 AR A 1 -5.907 0.493 -0.491 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.800 1.322 0.125 1.00 0.00 H +HETATM 13 C111 AR A 1 -6.635 -0.529 0.091 1.00 0.00 C +HETATM 14 H11R AR A 1 -7.099 -0.108 1.028 1.00 0.00 H +HETATM 15 C110 AR A 1 -6.994 -1.731 -0.679 1.00 0.00 C +HETATM 16 H10R AR A 1 -6.916 -1.587 -1.706 1.00 0.00 H +HETATM 17 H10S AR A 1 -8.189 -1.934 -0.464 1.00 0.00 H +HETATM 18 C19 AR A 1 -6.508 -2.991 -0.125 1.00 0.00 C +HETATM 19 H9R AR A 1 -6.026 -3.596 -0.960 1.00 0.00 H +HETATM 20 C18 AR A 1 -6.249 -3.315 0.998 1.00 0.00 C +HETATM 21 H8R AR A 1 -5.750 -4.259 1.021 1.00 0.00 H +HETATM 22 C17 AR A 1 -6.529 -2.559 2.238 1.00 0.00 C +HETATM 23 H7R AR A 1 -6.559 -3.630 2.802 1.00 0.00 H +HETATM 24 H7S AR A 1 -7.516 -2.179 2.377 1.00 0.00 H +HETATM 25 C16 AR A 1 -5.503 -1.778 3.053 1.00 0.00 C +HETATM 26 H6R AR A 1 -5.893 -1.167 3.874 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.309 -1.424 2.642 1.00 0.00 C +HETATM 28 H5R AR A 1 -3.762 -0.910 3.432 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.647 -2.093 1.388 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.726 -1.460 0.462 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.590 -3.113 1.000 1.00 0.00 H +HETATM 32 C13 AR A 1 -2.089 -2.030 1.599 1.00 0.00 C +HETATM 33 H3R AR A 1 -1.891 -2.951 1.050 1.00 0.00 H +HETATM 34 H3S AR A 1 -2.047 -2.496 2.703 1.00 0.00 H +HETATM 35 C12 AR A 1 -1.396 -0.734 1.317 1.00 0.00 C +HETATM 36 H2R AR A 1 -0.467 -0.922 1.778 1.00 0.00 H +HETATM 37 H2S AR A 1 -1.652 -0.098 1.860 1.00 0.00 H +HETATM 38 C117 AR A 1 -4.354 3.605 -3.887 1.00 0.00 C +HETATM 39 H17R AR A 1 -3.668 2.887 -3.712 1.00 0.00 H +HETATM 40 H17S AR A 1 -4.660 3.413 -4.881 1.00 0.00 H +HETATM 41 C118 AR A 1 -3.681 5.017 -3.600 1.00 0.00 C +HETATM 42 H18R AR A 1 -4.192 5.702 -4.150 1.00 0.00 H +HETATM 43 H18S AR A 1 -3.459 5.269 -2.624 1.00 0.00 H +HETATM 44 C119 AR A 1 -2.230 4.946 -4.041 1.00 0.00 C +HETATM 45 H19R AR A 1 -1.767 3.908 -3.718 1.00 0.00 H +HETATM 46 H19S AR A 1 -2.092 4.744 -5.127 1.00 0.00 H +HETATM 47 C120 AR A 1 -1.237 6.199 -3.680 1.00 0.00 C +HETATM 48 H20R AR A 1 -0.303 6.201 -4.204 1.00 0.00 H +HETATM 49 H20S AR A 1 -1.252 6.135 -2.614 1.00 0.00 H +HETATM 50 H20T AR A 1 -1.770 7.017 -4.170 1.00 0.00 H +HETATM 51 C2 SPM A 2 -0.432 1.414 -1.555 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.355 1.367 -2.070 1.00 0.00 H +HETATM 53 C3 SPM A 2 0.543 0.580 -2.525 1.00 0.00 C +HETATM 54 HA SPM A 2 0.617 -0.322 -1.899 1.00 0.00 H +HETATM 55 HB SPM A 2 1.431 1.084 -2.640 1.00 0.00 H +HETATM 56 O31 SPM A 2 -0.006 0.354 -3.838 1.00 0.00 O +HETATM 57 P31 SPM A 2 0.123 1.328 -5.067 1.00 0.00 P +HETATM 58 O32 SPM A 2 -1.388 1.902 -5.123 1.00 0.00 O +HETATM 59 C31 SPM A 2 -2.310 1.045 -5.741 1.00 0.00 C +HETATM 60 H1A SPM A 2 -1.939 0.580 -6.645 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.173 1.621 -6.036 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.851 0.069 -4.746 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.957 0.350 -4.640 1.00 0.00 H +HETATM 64 H2B SPM A 2 -2.424 0.428 -3.831 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.589 -1.387 -4.883 1.00 0.00 N +HETATM 66 C33 SPM A 2 -3.497 -1.841 -6.024 1.00 0.00 C +HETATM 67 H3A SPM A 2 -4.491 -1.562 -5.946 1.00 0.00 H +HETATM 68 H3B SPM A 2 -3.221 -1.487 -7.168 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.247 -2.935 -5.882 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.220 -1.778 -5.380 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.055 -2.898 -5.166 1.00 0.00 H +HETATM 72 H4B SPM A 2 -0.982 -1.375 -6.293 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.607 -1.349 -4.580 1.00 0.00 H +HETATM 74 C35 SPM A 2 -3.134 -2.055 -3.720 1.00 0.00 C +HETATM 75 H5A SPM A 2 -2.868 -1.793 -2.706 1.00 0.00 H +HETATM 76 H5B SPM A 2 -4.088 -2.254 -3.773 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.727 -2.995 -4.043 1.00 0.00 H +HETATM 78 O33 SPM A 2 0.344 0.559 -6.253 1.00 0.00 O +HETATM 79 O34 SPM A 2 0.849 2.510 -4.770 1.00 0.00 O +HETATM 80 N11 SPM A 2 -0.626 0.698 -0.314 1.00 0.00 N +HETATM 81 H11 SPM A 2 -0.456 1.224 0.712 1.00 0.00 H +HETATM 82 C11 SPM A 2 -1.471 -0.390 -0.087 1.00 0.00 C +HETATM 83 O12 SPM A 2 -1.893 -0.966 -1.027 1.00 0.00 O +HETATM 84 C1 SPM A 2 -0.253 2.995 -1.497 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.091 3.247 -2.641 1.00 0.00 H +HETATM 86 O22 SPM A 2 0.909 3.342 -0.757 1.00 0.00 O +HETATM 87 H22 SPM A 2 1.127 4.305 -0.954 1.00 0.00 H +TER 88 SPM A 2 +HETATM 89 C116 SA B 1 0.978 7.268 0.914 1.00 0.00 C +HETATM 90 H16R SA B 1 0.370 8.003 1.438 1.00 0.00 H +HETATM 91 H16S SA B 1 0.032 6.789 0.436 1.00 0.00 H +HETATM 92 H16T SA B 1 1.867 7.718 0.353 1.00 0.00 H +HETATM 93 C115 SA B 1 1.613 6.216 1.849 1.00 0.00 C +HETATM 94 H15R SA B 1 2.657 6.632 2.465 1.00 0.00 H +HETATM 95 H15S SA B 1 1.987 5.425 1.141 1.00 0.00 H +HETATM 96 C114 SA B 1 0.618 5.432 2.736 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.144 4.915 1.986 1.00 0.00 H +HETATM 98 H14S SA B 1 0.179 5.960 3.579 1.00 0.00 H +HETATM 99 C113 SA B 1 1.415 4.384 3.467 1.00 0.00 C +HETATM 100 H13R SA B 1 2.354 4.949 3.912 1.00 0.00 H +HETATM 101 H13S SA B 1 1.935 3.784 2.834 1.00 0.00 H +HETATM 102 C112 SA B 1 0.725 3.633 4.733 1.00 0.00 C +HETATM 103 H12R SA B 1 0.578 4.590 5.420 1.00 0.00 H +HETATM 104 H12S SA B 1 1.425 3.024 5.421 1.00 0.00 H +HETATM 105 C111 SA B 1 -0.473 2.942 4.250 1.00 0.00 C +HETATM 106 H11R SA B 1 -0.299 2.075 3.446 1.00 0.00 H +HETATM 107 H11S SA B 1 -1.281 3.732 3.852 1.00 0.00 H +HETATM 108 C110 SA B 1 -1.277 2.375 5.381 1.00 0.00 C +HETATM 109 H10R SA B 1 -1.440 3.150 6.293 1.00 0.00 H +HETATM 110 H10S SA B 1 -0.528 1.564 5.911 1.00 0.00 H +HETATM 111 C19 SA B 1 -2.619 1.576 5.102 1.00 0.00 C +HETATM 112 H9R SA B 1 -2.690 0.838 5.843 1.00 0.00 H +HETATM 113 H9S SA B 1 -2.411 0.872 4.345 1.00 0.00 H +HETATM 114 C18 SA B 1 -3.816 2.502 5.033 1.00 0.00 C +HETATM 115 H8R SA B 1 -3.979 3.081 5.828 1.00 0.00 H +HETATM 116 H8S SA B 1 -4.644 1.834 5.080 1.00 0.00 H +HETATM 117 C17 SA B 1 -3.954 3.355 3.715 1.00 0.00 C +HETATM 118 H7R SA B 1 -3.232 4.185 3.649 1.00 0.00 H +HETATM 119 H7S SA B 1 -4.916 3.880 3.753 1.00 0.00 H +HETATM 120 C16 SA B 1 -3.871 2.623 2.326 1.00 0.00 C +HETATM 121 H6R SA B 1 -4.396 1.758 2.059 1.00 0.00 H +HETATM 122 H6S SA B 1 -2.883 2.231 2.240 1.00 0.00 H +HETATM 123 C15 SA B 1 -4.221 3.535 1.249 1.00 0.00 C +HETATM 124 H5R SA B 1 -5.115 4.159 1.294 1.00 0.00 H +HETATM 125 H5S SA B 1 -4.334 2.926 0.354 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.921 4.435 0.843 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.527 5.057 1.623 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.214 4.983 0.018 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.793 3.669 0.251 1.00 0.00 C +HETATM 130 H3R SA B 1 -1.345 2.992 0.974 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.468 3.621 -0.931 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.799 4.428 -1.573 1.00 0.00 H +TER 133 SA B 1 +HETATM 134 C116 DHA C 1 -1.570 -4.356 -1.700 1.00 0.00 C +HETATM 135 H16R DHA C 1 -1.023 -3.448 -1.222 1.00 0.00 H +HETATM 136 C115 DHA C 1 -0.805 -4.681 -2.933 1.00 0.00 C +HETATM 137 H15R DHA C 1 -0.126 -3.902 -3.089 1.00 0.00 H +HETATM 138 H15S DHA C 1 -1.544 -4.773 -3.785 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.045 -5.882 -2.718 1.00 0.00 C +HETATM 140 H14R DHA C 1 -0.465 -6.790 -2.621 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.277 -6.148 -3.020 1.00 0.00 C +HETATM 142 H13R DHA C 1 1.615 -7.180 -2.879 1.00 0.00 H +HETATM 143 C112 DHA C 1 2.300 -5.069 -3.477 1.00 0.00 C +HETATM 144 H12R DHA C 1 3.149 -5.571 -3.602 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.583 -4.533 -2.495 1.00 0.00 H +HETATM 146 C111 DHA C 1 1.924 -4.249 -4.650 1.00 0.00 C +HETATM 147 H11R DHA C 1 1.535 -4.896 -5.497 1.00 0.00 H +HETATM 148 C110 DHA C 1 2.064 -2.937 -4.736 1.00 0.00 C +HETATM 149 H10R DHA C 1 1.780 -2.481 -5.754 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.611 -1.972 -3.592 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.993 -2.070 -2.804 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.534 -1.064 -3.847 1.00 0.00 H +HETATM 153 C18 DHA C 1 4.056 -2.313 -3.177 1.00 0.00 C +HETATM 154 H8R DHA C 1 4.126 -3.277 -2.707 1.00 0.00 H +HETATM 155 C17 DHA C 1 5.114 -1.549 -3.415 1.00 0.00 C +HETATM 156 H7R DHA C 1 6.063 -1.901 -3.014 1.00 0.00 H +HETATM 157 C16 DHA C 1 5.012 -0.324 -4.306 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.979 -0.245 -4.749 1.00 0.00 H +HETATM 159 H6S DHA C 1 5.700 -0.352 -5.170 1.00 0.00 H +HETATM 160 C15 DHA C 1 5.240 0.903 -3.395 1.00 0.00 C +HETATM 161 H5R DHA C 1 5.922 0.796 -2.558 1.00 0.00 H +HETATM 162 C14 DHA C 1 4.306 1.875 -3.579 1.00 0.00 C +HETATM 163 H4R DHA C 1 3.518 1.969 -4.459 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.204 3.164 -2.845 1.00 0.00 C +HETATM 165 H3R DHA C 1 3.300 3.294 -2.513 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.604 3.996 -3.439 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.938 3.176 -1.504 1.00 0.00 C +HETATM 168 H2R DHA C 1 5.379 4.158 -1.360 1.00 0.00 H +HETATM 169 H2S DHA C 1 5.749 2.545 -1.462 1.00 0.00 H +HETATM 170 C117 DHA C 1 -2.807 -4.879 -1.461 1.00 0.00 C +HETATM 171 H17R DHA C 1 -3.321 -4.406 -0.618 1.00 0.00 H +HETATM 172 C118 DHA C 1 -3.487 -5.935 -2.386 1.00 0.00 C +HETATM 173 H18R DHA C 1 -2.764 -6.544 -3.002 1.00 0.00 H +HETATM 174 H18S DHA C 1 -3.925 -6.730 -1.707 1.00 0.00 H +HETATM 175 C119 DHA C 1 -4.447 -5.212 -3.166 1.00 0.00 C +HETATM 176 H19R DHA C 1 -5.199 -4.783 -2.589 1.00 0.00 H +HETATM 177 C120 DHA C 1 -4.471 -5.110 -4.489 1.00 0.00 C +HETATM 178 H20R DHA C 1 -5.262 -4.485 -4.899 1.00 0.00 H +HETATM 179 C121 DHA C 1 -3.302 -5.683 -5.424 1.00 0.00 C +HETATM 180 H21R DHA C 1 -2.589 -4.719 -5.567 1.00 0.00 H +HETATM 181 H21S DHA C 1 -2.851 -6.655 -5.239 1.00 0.00 H +HETATM 182 C122 DHA C 1 -3.899 -5.932 -6.833 1.00 0.00 C +HETATM 183 H22R DHA C 1 -4.473 -6.810 -6.757 1.00 0.00 H +HETATM 184 H22S DHA C 1 -3.016 -6.204 -7.349 1.00 0.00 H +HETATM 185 H22T DHA C 1 -4.418 -5.014 -7.185 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.285 0.366 0.672 1.00 0.00 C +HETATM 187 HX SPM C 2 2.645 -0.421 0.153 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.529 -0.497 1.083 1.00 0.00 C +HETATM 189 HA SPM C 2 5.530 -0.090 1.208 1.00 0.00 H +HETATM 190 HB SPM C 2 4.413 -0.941 2.015 1.00 0.00 H +HETATM 191 O31 SPM C 2 4.896 -1.686 0.247 1.00 0.00 O +HETATM 192 P31 SPM C 2 3.839 -2.957 0.359 1.00 0.00 P +HETATM 193 O32 SPM C 2 2.397 -2.492 -0.248 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.300 -3.135 0.411 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.382 -2.499 0.103 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.171 -3.091 1.541 1.00 0.00 H +HETATM 197 C32 SPM C 2 1.277 -4.549 0.073 1.00 0.00 C +HETATM 198 H2A SPM C 2 2.301 -4.729 -0.336 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.628 -5.061 -0.611 1.00 0.00 H +HETATM 200 N31 SPM C 2 1.261 -5.607 1.146 1.00 0.00 N +HETATM 201 C33 SPM C 2 2.693 -5.787 1.737 1.00 0.00 C +HETATM 202 H3A SPM C 2 3.454 -5.574 0.993 1.00 0.00 H +HETATM 203 H3B SPM C 2 2.694 -4.918 2.521 1.00 0.00 H +HETATM 204 H3C SPM C 2 2.650 -6.957 2.071 1.00 0.00 H +HETATM 205 C34 SPM C 2 0.314 -5.158 2.316 1.00 0.00 C +HETATM 206 H4A SPM C 2 0.173 -5.876 3.107 1.00 0.00 H +HETATM 207 H4B SPM C 2 0.602 -4.264 2.752 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.613 -5.223 1.889 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.645 -6.835 0.641 1.00 0.00 C +HETATM 210 H5A SPM C 2 0.579 -7.521 1.378 1.00 0.00 H +HETATM 211 H5B SPM C 2 -0.334 -6.657 0.491 1.00 0.00 H +HETATM 212 H5C SPM C 2 1.196 -7.231 -0.261 1.00 0.00 H +HETATM 213 O33 SPM C 2 3.595 -3.065 1.842 1.00 0.00 O +HETATM 214 O34 SPM C 2 4.385 -4.116 -0.455 1.00 0.00 O +HETATM 215 N11 SPM C 2 3.771 1.371 -0.430 1.00 0.00 N +HETATM 216 H11 SPM C 2 4.568 1.017 -1.130 1.00 0.00 H +HETATM 217 C11 SPM C 2 3.972 2.672 -0.363 1.00 0.00 C +HETATM 218 O12 SPM C 2 3.565 3.416 0.524 1.00 0.00 O +HETATM 219 C1 SPM C 2 2.472 0.877 1.883 1.00 0.00 C +HETATM 220 HR SPM C 2 3.043 1.539 2.484 1.00 0.00 H +HETATM 221 O22 SPM C 2 1.306 1.673 1.512 1.00 0.00 O +HETATM 222 H22 SPM C 2 1.615 2.479 1.020 1.00 0.00 H +TER 223 SPM C 2 +HETATM 224 C116 SA D 1 6.696 5.102 1.599 1.00 0.00 C +HETATM 225 H16R SA D 1 7.276 5.712 2.107 1.00 0.00 H +HETATM 226 H16S SA D 1 5.591 5.407 1.419 1.00 0.00 H +HETATM 227 H16T SA D 1 7.117 5.130 0.601 1.00 0.00 H +HETATM 228 C115 SA D 1 6.553 3.655 2.175 1.00 0.00 C +HETATM 229 H15R SA D 1 7.420 3.047 1.990 1.00 0.00 H +HETATM 230 H15S SA D 1 5.899 3.245 1.419 1.00 0.00 H +HETATM 231 C114 SA D 1 5.811 3.556 3.488 1.00 0.00 C +HETATM 232 H14R SA D 1 4.869 3.988 3.456 1.00 0.00 H +HETATM 233 H14S SA D 1 6.430 3.929 4.272 1.00 0.00 H +HETATM 234 C113 SA D 1 5.797 2.133 3.988 1.00 0.00 C +HETATM 235 H13R SA D 1 6.701 1.830 4.319 1.00 0.00 H +HETATM 236 H13S SA D 1 5.177 1.555 3.085 1.00 0.00 H +HETATM 237 C112 SA D 1 4.801 1.922 5.123 1.00 0.00 C +HETATM 238 H12R SA D 1 3.783 2.290 5.219 1.00 0.00 H +HETATM 239 H12S SA D 1 5.105 2.517 6.158 1.00 0.00 H +HETATM 240 C111 SA D 1 4.457 0.363 5.324 1.00 0.00 C +HETATM 241 H11R SA D 1 4.355 -0.072 4.280 1.00 0.00 H +HETATM 242 H11S SA D 1 3.520 0.242 5.941 1.00 0.00 H +HETATM 243 C110 SA D 1 5.645 -0.504 5.733 1.00 0.00 C +HETATM 244 H10R SA D 1 5.782 -0.530 6.722 1.00 0.00 H +HETATM 245 H10S SA D 1 6.732 0.038 5.672 1.00 0.00 H +HETATM 246 C19 SA D 1 5.368 -1.977 5.238 1.00 0.00 C +HETATM 247 H9R SA D 1 5.771 -2.751 5.843 1.00 0.00 H +HETATM 248 H9S SA D 1 5.546 -1.914 4.151 1.00 0.00 H +HETATM 249 C18 SA D 1 3.920 -2.370 5.110 1.00 0.00 C +HETATM 250 H8R SA D 1 3.972 -3.264 4.686 1.00 0.00 H +HETATM 251 H8S SA D 1 3.351 -1.773 4.422 1.00 0.00 H +HETATM 252 C17 SA D 1 3.106 -2.469 6.487 1.00 0.00 C +HETATM 253 H7R SA D 1 3.257 -1.542 6.983 1.00 0.00 H +HETATM 254 H7S SA D 1 3.699 -3.120 7.110 1.00 0.00 H +HETATM 255 C16 SA D 1 1.635 -2.781 6.341 1.00 0.00 C +HETATM 256 H6R SA D 1 1.471 -3.007 7.283 1.00 0.00 H +HETATM 257 H6S SA D 1 1.359 -3.706 5.704 1.00 0.00 H +HETATM 258 C15 SA D 1 0.586 -1.621 5.970 1.00 0.00 C +HETATM 259 H5R SA D 1 -0.458 -1.823 6.409 1.00 0.00 H +HETATM 260 H5S SA D 1 1.042 -0.762 6.758 1.00 0.00 H +HETATM 261 C14 SA D 1 0.526 -1.357 4.391 1.00 0.00 C +HETATM 262 H4R SA D 1 0.954 -2.146 3.967 1.00 0.00 H +HETATM 263 H4S SA D 1 -0.473 -1.097 4.229 1.00 0.00 H +HETATM 264 C13 SA D 1 1.333 -0.162 3.864 1.00 0.00 C +HETATM 265 H3R SA D 1 1.245 0.941 4.409 1.00 0.00 H +HETATM 266 C12 SA D 1 1.878 -0.290 2.668 1.00 0.00 C +HETATM 267 H2R SA D 1 1.934 -1.290 2.283 1.00 0.00 H +TER 268 SA D 1 +ENDMDL +MODEL 2 +HETATM 1 C116 AR A 1 -5.322 3.334 -2.503 1.00 0.00 C +HETATM 2 H16R AR A 1 -6.081 4.025 -2.684 1.00 0.00 H +HETATM 3 H16S AR A 1 -5.169 3.405 -1.449 1.00 0.00 H +HETATM 4 C115 AR A 1 -5.873 2.035 -3.007 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.451 2.135 -3.918 1.00 0.00 H +HETATM 6 C114 AR A 1 -5.623 0.851 -2.623 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.004 -0.000 -3.245 1.00 0.00 H +HETATM 8 C113 AR A 1 -4.815 0.417 -1.459 1.00 0.00 C +HETATM 9 H13R AR A 1 -4.032 1.023 -1.437 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.282 -0.511 -1.732 1.00 0.00 H +HETATM 11 C112 AR A 1 -5.645 0.268 -0.222 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.734 1.164 0.440 1.00 0.00 H +HETATM 13 C111 AR A 1 -6.452 -0.774 0.017 1.00 0.00 C +HETATM 14 H11R AR A 1 -7.160 -0.699 0.882 1.00 0.00 H +HETATM 15 C110 AR A 1 -6.751 -1.953 -0.890 1.00 0.00 C +HETATM 16 H10R AR A 1 -6.719 -1.693 -1.943 1.00 0.00 H +HETATM 17 H10S AR A 1 -7.777 -2.128 -0.713 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.958 -3.281 -0.602 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.613 -3.852 -1.488 1.00 0.00 H +HETATM 20 C18 AR A 1 -5.793 -3.882 0.561 1.00 0.00 C +HETATM 21 H8R AR A 1 -5.235 -4.749 0.761 1.00 0.00 H +HETATM 22 C17 AR A 1 -6.243 -3.403 1.948 1.00 0.00 C +HETATM 23 H7R AR A 1 -6.550 -4.250 2.590 1.00 0.00 H +HETATM 24 H7S AR A 1 -7.185 -2.910 1.744 1.00 0.00 H +HETATM 25 C16 AR A 1 -5.404 -2.429 2.733 1.00 0.00 C +HETATM 26 H6R AR A 1 -6.074 -1.965 3.577 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.100 -2.138 2.607 1.00 0.00 C +HETATM 28 H5R AR A 1 -3.794 -1.296 3.203 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.241 -2.702 1.571 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.549 -2.414 0.500 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.098 -3.737 1.488 1.00 0.00 H +HETATM 32 C13 AR A 1 -1.749 -2.224 1.600 1.00 0.00 C +HETATM 33 H3R AR A 1 -1.161 -2.753 0.866 1.00 0.00 H +HETATM 34 H3S AR A 1 -1.204 -2.380 2.497 1.00 0.00 H +HETATM 35 C12 AR A 1 -1.601 -0.655 1.280 1.00 0.00 C +HETATM 36 H2R AR A 1 -0.705 -0.372 1.827 1.00 0.00 H +HETATM 37 H2S AR A 1 -2.549 -0.184 1.509 1.00 0.00 H +HETATM 38 C117 AR A 1 -4.137 3.859 -3.280 1.00 0.00 C +HETATM 39 H17R AR A 1 -3.161 3.427 -3.054 1.00 0.00 H +HETATM 40 H17S AR A 1 -4.365 3.770 -4.313 1.00 0.00 H +HETATM 41 C118 AR A 1 -4.009 5.415 -2.916 1.00 0.00 C +HETATM 42 H18R AR A 1 -4.978 5.881 -2.994 1.00 0.00 H +HETATM 43 H18S AR A 1 -3.591 5.461 -1.850 1.00 0.00 H +HETATM 44 C119 AR A 1 -2.970 5.966 -3.863 1.00 0.00 C +HETATM 45 H19R AR A 1 -2.084 5.442 -3.380 1.00 0.00 H +HETATM 46 H19S AR A 1 -2.998 5.590 -4.832 1.00 0.00 H +HETATM 47 C120 AR A 1 -2.576 7.429 -3.635 1.00 0.00 C +HETATM 48 H20R AR A 1 -1.754 7.799 -4.154 1.00 0.00 H +HETATM 49 H20S AR A 1 -2.395 7.541 -2.574 1.00 0.00 H +HETATM 50 H20T AR A 1 -3.402 8.002 -3.861 1.00 0.00 H +HETATM 51 C2 SPM A 2 -0.373 1.362 -1.791 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.249 1.286 -2.306 1.00 0.00 H +HETATM 53 C3 SPM A 2 0.805 0.749 -2.583 1.00 0.00 C +HETATM 54 HA SPM A 2 1.148 -0.057 -2.064 1.00 0.00 H +HETATM 55 HB SPM A 2 1.601 1.547 -2.641 1.00 0.00 H +HETATM 56 O31 SPM A 2 0.305 0.247 -3.803 1.00 0.00 O +HETATM 57 P31 SPM A 2 0.244 1.244 -5.083 1.00 0.00 P +HETATM 58 O32 SPM A 2 -1.180 1.842 -4.723 1.00 0.00 O +HETATM 59 C31 SPM A 2 -2.320 1.207 -5.245 1.00 0.00 C +HETATM 60 H1A SPM A 2 -2.074 0.821 -6.227 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.209 1.874 -5.330 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.755 0.095 -4.300 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.673 0.306 -3.780 1.00 0.00 H +HETATM 64 H2B SPM A 2 -1.970 0.026 -3.414 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.854 -1.296 -4.768 1.00 0.00 N +HETATM 66 C33 SPM A 2 -3.748 -1.260 -5.962 1.00 0.00 C +HETATM 67 H3A SPM A 2 -4.770 -0.746 -5.853 1.00 0.00 H +HETATM 68 H3B SPM A 2 -3.155 -0.851 -6.921 1.00 0.00 H +HETATM 69 H3C SPM A 2 -4.139 -2.332 -6.089 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.491 -1.788 -5.202 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.507 -2.839 -5.574 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.344 -1.120 -6.005 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.736 -1.590 -4.465 1.00 0.00 H +HETATM 74 C35 SPM A 2 -3.460 -2.038 -3.643 1.00 0.00 C +HETATM 75 H5A SPM A 2 -2.730 -1.954 -2.763 1.00 0.00 H +HETATM 76 H5B SPM A 2 -4.439 -1.512 -3.233 1.00 0.00 H +HETATM 77 H5C SPM A 2 -3.768 -3.061 -3.947 1.00 0.00 H +HETATM 78 O33 SPM A 2 0.187 0.446 -6.319 1.00 0.00 O +HETATM 79 O34 SPM A 2 1.182 2.396 -4.950 1.00 0.00 O +HETATM 80 N11 SPM A 2 -0.492 0.703 -0.515 1.00 0.00 N +HETATM 81 H11 SPM A 2 -0.208 1.191 0.335 1.00 0.00 H +HETATM 82 C11 SPM A 2 -1.238 -0.394 -0.186 1.00 0.00 C +HETATM 83 O12 SPM A 2 -1.808 -0.987 -1.087 1.00 0.00 O +HETATM 84 C1 SPM A 2 -0.275 2.822 -1.728 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.283 3.134 -2.784 1.00 0.00 H +HETATM 86 O22 SPM A 2 0.865 3.251 -1.010 1.00 0.00 O +HETATM 87 H22 SPM A 2 0.718 4.201 -1.122 1.00 0.00 H +TER 88 SPM A 2 +HETATM 89 C116 SA B 1 0.730 6.942 0.432 1.00 0.00 C +HETATM 90 H16R SA B 1 0.538 7.897 0.820 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.306 6.620 0.097 1.00 0.00 H +HETATM 92 H16T SA B 1 1.336 7.076 -0.458 1.00 0.00 H +HETATM 93 C115 SA B 1 1.460 5.943 1.267 1.00 0.00 C +HETATM 94 H15R SA B 1 2.342 6.403 1.715 1.00 0.00 H +HETATM 95 H15S SA B 1 1.650 5.156 0.537 1.00 0.00 H +HETATM 96 C114 SA B 1 0.467 5.338 2.337 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.277 4.700 1.923 1.00 0.00 H +HETATM 98 H14S SA B 1 -0.049 6.089 2.894 1.00 0.00 H +HETATM 99 C113 SA B 1 1.212 4.588 3.501 1.00 0.00 C +HETATM 100 H13R SA B 1 1.740 5.306 4.139 1.00 0.00 H +HETATM 101 H13S SA B 1 1.895 3.852 3.139 1.00 0.00 H +HETATM 102 C112 SA B 1 0.198 3.932 4.513 1.00 0.00 C +HETATM 103 H12R SA B 1 -0.364 4.721 5.088 1.00 0.00 H +HETATM 104 H12S SA B 1 0.820 3.628 5.400 1.00 0.00 H +HETATM 105 C111 SA B 1 -0.828 2.853 4.040 1.00 0.00 C +HETATM 106 H11R SA B 1 -0.473 2.056 3.399 1.00 0.00 H +HETATM 107 H11S SA B 1 -1.648 3.210 3.464 1.00 0.00 H +HETATM 108 C110 SA B 1 -1.491 1.975 5.165 1.00 0.00 C +HETATM 109 H10R SA B 1 -1.799 2.662 5.960 1.00 0.00 H +HETATM 110 H10S SA B 1 -0.712 1.584 5.736 1.00 0.00 H +HETATM 111 C19 SA B 1 -2.497 0.937 4.708 1.00 0.00 C +HETATM 112 H9R SA B 1 -2.479 0.057 5.324 1.00 0.00 H +HETATM 113 H9S SA B 1 -2.307 0.547 3.663 1.00 0.00 H +HETATM 114 C18 SA B 1 -3.926 1.468 4.753 1.00 0.00 C +HETATM 115 H8R SA B 1 -4.198 1.601 5.913 1.00 0.00 H +HETATM 116 H8S SA B 1 -4.607 0.674 4.448 1.00 0.00 H +HETATM 117 C17 SA B 1 -4.235 2.632 3.845 1.00 0.00 C +HETATM 118 H7R SA B 1 -3.672 3.534 4.108 1.00 0.00 H +HETATM 119 H7S SA B 1 -5.221 2.949 4.046 1.00 0.00 H +HETATM 120 C16 SA B 1 -3.971 2.196 2.338 1.00 0.00 C +HETATM 121 H6R SA B 1 -4.521 1.245 2.065 1.00 0.00 H +HETATM 122 H6S SA B 1 -2.857 1.920 2.331 1.00 0.00 H +HETATM 123 C15 SA B 1 -4.123 3.261 1.231 1.00 0.00 C +HETATM 124 H5R SA B 1 -5.036 3.835 1.328 1.00 0.00 H +HETATM 125 H5S SA B 1 -4.353 2.704 0.338 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.877 4.051 0.866 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.570 4.588 1.880 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.045 4.782 0.022 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.729 3.331 0.280 1.00 0.00 C +HETATM 130 H3R SA B 1 -1.420 2.607 1.007 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.383 3.455 -0.993 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.927 4.256 -1.594 1.00 0.00 H +TER 133 SA B 1 +HETATM 134 C116 DHA C 1 -1.425 -4.120 -1.947 1.00 0.00 C +HETATM 135 H16R DHA C 1 -1.129 -3.306 -1.378 1.00 0.00 H +HETATM 136 C115 DHA C 1 -0.447 -4.451 -3.043 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.276 -3.583 -3.168 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.871 -4.424 -3.967 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.322 -5.797 -2.873 1.00 0.00 C +HETATM 140 H14R DHA C 1 -0.332 -6.685 -2.725 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.637 -5.905 -2.993 1.00 0.00 C +HETATM 142 H13R DHA C 1 2.121 -6.883 -2.928 1.00 0.00 H +HETATM 143 C112 DHA C 1 2.653 -4.844 -3.184 1.00 0.00 C +HETATM 144 H12R DHA C 1 3.614 -5.299 -2.889 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.414 -4.015 -2.492 1.00 0.00 H +HETATM 146 C111 DHA C 1 2.617 -4.329 -4.554 1.00 0.00 C +HETATM 147 H11R DHA C 1 2.380 -5.141 -5.252 1.00 0.00 H +HETATM 148 C110 DHA C 1 2.596 -3.098 -4.958 1.00 0.00 C +HETATM 149 H10R DHA C 1 2.328 -2.930 -5.960 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.817 -1.759 -4.183 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.002 -1.606 -3.512 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.957 -1.015 -4.942 1.00 0.00 H +HETATM 153 C18 DHA C 1 4.028 -1.841 -3.273 1.00 0.00 C +HETATM 154 H8R DHA C 1 4.007 -2.534 -2.325 1.00 0.00 H +HETATM 155 C17 DHA C 1 5.132 -1.202 -3.434 1.00 0.00 C +HETATM 156 H7R DHA C 1 5.972 -1.295 -2.772 1.00 0.00 H +HETATM 157 C16 DHA C 1 5.321 0.034 -4.295 1.00 0.00 C +HETATM 158 H6R DHA C 1 4.514 0.175 -4.971 1.00 0.00 H +HETATM 159 H6S DHA C 1 6.189 -0.005 -4.935 1.00 0.00 H +HETATM 160 C15 DHA C 1 5.230 1.240 -3.427 1.00 0.00 C +HETATM 161 H5R DHA C 1 6.098 1.591 -2.829 1.00 0.00 H +HETATM 162 C14 DHA C 1 4.108 1.884 -3.348 1.00 0.00 C +HETATM 163 H4R DHA C 1 3.288 1.640 -3.922 1.00 0.00 H +HETATM 164 C13 DHA C 1 3.899 3.254 -2.676 1.00 0.00 C +HETATM 165 H3R DHA C 1 2.788 3.288 -2.490 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.091 4.019 -3.398 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.596 3.627 -1.335 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.525 4.714 -1.195 1.00 0.00 H +HETATM 169 H2S DHA C 1 5.719 3.506 -1.427 1.00 0.00 H +HETATM 170 C117 DHA C 1 -2.621 -4.585 -1.677 1.00 0.00 C +HETATM 171 H17R DHA C 1 -3.218 -4.141 -0.910 1.00 0.00 H +HETATM 172 C118 DHA C 1 -3.102 -5.771 -2.532 1.00 0.00 C +HETATM 173 H18R DHA C 1 -2.399 -5.999 -3.410 1.00 0.00 H +HETATM 174 H18S DHA C 1 -3.195 -6.656 -1.883 1.00 0.00 H +HETATM 175 C119 DHA C 1 -4.500 -5.443 -3.098 1.00 0.00 C +HETATM 176 H19R DHA C 1 -5.132 -5.403 -2.253 1.00 0.00 H +HETATM 177 C120 DHA C 1 -4.780 -5.309 -4.394 1.00 0.00 C +HETATM 178 H20R DHA C 1 -5.817 -5.044 -4.733 1.00 0.00 H +HETATM 179 C121 DHA C 1 -3.720 -5.189 -5.457 1.00 0.00 C +HETATM 180 H21R DHA C 1 -3.865 -4.261 -5.992 1.00 0.00 H +HETATM 181 H21S DHA C 1 -2.675 -5.065 -5.116 1.00 0.00 H +HETATM 182 C122 DHA C 1 -3.799 -6.308 -6.467 1.00 0.00 C +HETATM 183 H22R DHA C 1 -3.345 -7.203 -6.051 1.00 0.00 H +HETATM 184 H22S DHA C 1 -3.351 -5.957 -7.442 1.00 0.00 H +HETATM 185 H22T DHA C 1 -4.829 -6.616 -6.778 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.291 0.561 0.711 1.00 0.00 C +HETATM 187 HX SPM C 2 2.787 -0.274 0.109 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.582 -0.237 1.070 1.00 0.00 C +HETATM 189 HA SPM C 2 5.449 0.467 0.913 1.00 0.00 H +HETATM 190 HB SPM C 2 4.521 -0.435 2.115 1.00 0.00 H +HETATM 191 O31 SPM C 2 4.791 -1.491 0.316 1.00 0.00 O +HETATM 192 P31 SPM C 2 4.044 -2.870 0.637 1.00 0.00 P +HETATM 193 O32 SPM C 2 2.731 -2.895 -0.294 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.390 -2.984 0.243 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.575 -2.577 -0.414 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.404 -2.471 1.225 1.00 0.00 H +HETATM 197 C32 SPM C 2 1.041 -4.514 0.249 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.473 -4.978 -0.587 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.006 -4.620 -0.081 1.00 0.00 H +HETATM 200 N31 SPM C 2 1.340 -5.326 1.463 1.00 0.00 N +HETATM 201 C33 SPM C 2 2.810 -5.879 1.589 1.00 0.00 C +HETATM 202 H3A SPM C 2 3.037 -6.099 0.604 1.00 0.00 H +HETATM 203 H3B SPM C 2 3.512 -5.018 1.909 1.00 0.00 H +HETATM 204 H3C SPM C 2 2.877 -6.844 2.209 1.00 0.00 H +HETATM 205 C34 SPM C 2 1.120 -4.565 2.698 1.00 0.00 C +HETATM 206 H4A SPM C 2 1.009 -5.238 3.519 1.00 0.00 H +HETATM 207 H4B SPM C 2 1.977 -3.949 2.790 1.00 0.00 H +HETATM 208 H4C SPM C 2 0.292 -3.804 2.687 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.352 -6.444 1.561 1.00 0.00 C +HETATM 210 H5A SPM C 2 0.733 -7.136 2.322 1.00 0.00 H +HETATM 211 H5B SPM C 2 -0.595 -6.057 1.878 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.341 -6.865 0.600 1.00 0.00 H +HETATM 213 O33 SPM C 2 3.545 -2.783 1.994 1.00 0.00 O +HETATM 214 O34 SPM C 2 4.692 -4.143 0.314 1.00 0.00 O +HETATM 215 N11 SPM C 2 3.804 1.581 -0.238 1.00 0.00 N +HETATM 216 H11 SPM C 2 4.008 1.203 -1.193 1.00 0.00 H +HETATM 217 C11 SPM C 2 4.011 2.914 -0.095 1.00 0.00 C +HETATM 218 O12 SPM C 2 3.516 3.528 0.862 1.00 0.00 O +HETATM 219 C1 SPM C 2 2.479 1.031 1.841 1.00 0.00 C +HETATM 220 HR SPM C 2 3.218 1.558 2.461 1.00 0.00 H +HETATM 221 O22 SPM C 2 1.282 1.685 1.432 1.00 0.00 O +HETATM 222 H22 SPM C 2 1.788 2.278 0.870 1.00 0.00 H +TER 223 SPM C 2 +HETATM 224 C116 SA D 1 6.141 5.674 1.277 1.00 0.00 C +HETATM 225 H16R SA D 1 6.617 6.495 1.966 1.00 0.00 H +HETATM 226 H16S SA D 1 5.068 5.805 1.243 1.00 0.00 H +HETATM 227 H16T SA D 1 6.565 5.779 0.314 1.00 0.00 H +HETATM 228 C115 SA D 1 6.513 4.246 1.800 1.00 0.00 C +HETATM 229 H15R SA D 1 7.590 4.262 2.100 1.00 0.00 H +HETATM 230 H15S SA D 1 6.303 3.543 1.041 1.00 0.00 H +HETATM 231 C114 SA D 1 5.835 3.724 3.107 1.00 0.00 C +HETATM 232 H14R SA D 1 4.815 4.122 3.057 1.00 0.00 H +HETATM 233 H14S SA D 1 6.122 4.192 4.044 1.00 0.00 H +HETATM 234 C113 SA D 1 5.813 2.270 3.493 1.00 0.00 C +HETATM 235 H13R SA D 1 6.798 1.872 3.508 1.00 0.00 H +HETATM 236 H13S SA D 1 5.374 1.883 2.544 1.00 0.00 H +HETATM 237 C112 SA D 1 4.870 2.018 4.661 1.00 0.00 C +HETATM 238 H12R SA D 1 4.007 2.617 4.529 1.00 0.00 H +HETATM 239 H12S SA D 1 5.251 2.423 5.599 1.00 0.00 H +HETATM 240 C111 SA D 1 4.409 0.588 4.883 1.00 0.00 C +HETATM 241 H11R SA D 1 3.909 0.314 3.954 1.00 0.00 H +HETATM 242 H11S SA D 1 3.654 0.534 5.570 1.00 0.00 H +HETATM 243 C110 SA D 1 5.489 -0.435 5.293 1.00 0.00 C +HETATM 244 H10R SA D 1 5.483 -0.415 6.370 1.00 0.00 H +HETATM 245 H10S SA D 1 6.456 -0.200 4.920 1.00 0.00 H +HETATM 246 C19 SA D 1 5.155 -1.904 4.981 1.00 0.00 C +HETATM 247 H9R SA D 1 5.871 -2.518 5.574 1.00 0.00 H +HETATM 248 H9S SA D 1 5.462 -2.245 4.046 1.00 0.00 H +HETATM 249 C18 SA D 1 3.740 -2.443 5.121 1.00 0.00 C +HETATM 250 H8R SA D 1 3.612 -3.393 4.659 1.00 0.00 H +HETATM 251 H8S SA D 1 3.160 -1.878 4.484 1.00 0.00 H +HETATM 252 C17 SA D 1 3.064 -2.401 6.500 1.00 0.00 C +HETATM 253 H7R SA D 1 3.294 -1.470 7.135 1.00 0.00 H +HETATM 254 H7S SA D 1 3.424 -3.284 7.061 1.00 0.00 H +HETATM 255 C16 SA D 1 1.579 -2.531 6.476 1.00 0.00 C +HETATM 256 H6R SA D 1 1.205 -2.676 7.497 1.00 0.00 H +HETATM 257 H6S SA D 1 1.309 -3.453 5.888 1.00 0.00 H +HETATM 258 C15 SA D 1 0.904 -1.241 5.971 1.00 0.00 C +HETATM 259 H5R SA D 1 -0.087 -1.329 6.308 1.00 0.00 H +HETATM 260 H5S SA D 1 1.395 -0.325 6.294 1.00 0.00 H +HETATM 261 C14 SA D 1 0.645 -1.299 4.477 1.00 0.00 C +HETATM 262 H4R SA D 1 0.854 -2.300 4.110 1.00 0.00 H +HETATM 263 H4S SA D 1 -0.469 -1.205 4.422 1.00 0.00 H +HETATM 264 C13 SA D 1 1.164 -0.079 3.719 1.00 0.00 C +HETATM 265 H3R SA D 1 1.077 0.929 4.071 1.00 0.00 H +HETATM 266 C12 SA D 1 1.873 -0.206 2.627 1.00 0.00 C +HETATM 267 H2R SA D 1 1.963 -1.149 2.139 1.00 0.00 H +TER 268 SA D 1 +ENDMDL +MODEL 3 +HETATM 1 C116 AR A 1 -6.059 2.479 -3.085 1.00 0.00 C +HETATM 2 H16R AR A 1 -6.935 3.000 -3.511 1.00 0.00 H +HETATM 3 H16S AR A 1 -6.193 2.537 -1.945 1.00 0.00 H +HETATM 4 C115 AR A 1 -6.109 1.019 -3.540 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.529 0.885 -4.555 1.00 0.00 H +HETATM 6 C114 AR A 1 -5.830 -0.035 -2.720 1.00 0.00 C +HETATM 7 H14R AR A 1 -5.971 -1.054 -3.031 1.00 0.00 H +HETATM 8 C113 AR A 1 -5.251 0.286 -1.425 1.00 0.00 C +HETATM 9 H13R AR A 1 -4.594 1.093 -1.512 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.461 -0.425 -1.116 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.255 0.377 -0.255 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.199 1.191 0.484 1.00 0.00 H +HETATM 13 C111 AR A 1 -7.095 -0.623 0.099 1.00 0.00 C +HETATM 14 H11R AR A 1 -7.616 -0.481 1.022 1.00 0.00 H +HETATM 15 C110 AR A 1 -7.375 -1.871 -0.738 1.00 0.00 C +HETATM 16 H10R AR A 1 -7.757 -1.770 -1.736 1.00 0.00 H +HETATM 17 H10S AR A 1 -8.259 -2.246 -0.191 1.00 0.00 H +HETATM 18 C19 AR A 1 -6.270 -2.872 -0.870 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.820 -2.867 -1.835 1.00 0.00 H +HETATM 20 C18 AR A 1 -5.750 -3.701 0.030 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.892 -4.281 -0.332 1.00 0.00 H +HETATM 22 C17 AR A 1 -6.084 -3.655 1.478 1.00 0.00 C +HETATM 23 H7R AR A 1 -6.002 -4.636 1.975 1.00 0.00 H +HETATM 24 H7S AR A 1 -7.093 -3.332 1.504 1.00 0.00 H +HETATM 25 C16 AR A 1 -5.424 -2.548 2.301 1.00 0.00 C +HETATM 26 H6R AR A 1 -6.010 -1.973 2.995 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.139 -2.127 2.115 1.00 0.00 C +HETATM 28 H5R AR A 1 -3.865 -1.320 2.719 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.095 -2.681 1.259 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.395 -2.190 0.331 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.214 -3.733 1.274 1.00 0.00 H +HETATM 32 C13 AR A 1 -1.679 -2.305 1.663 1.00 0.00 C +HETATM 33 H3R AR A 1 -1.088 -2.934 1.049 1.00 0.00 H +HETATM 34 H3S AR A 1 -1.521 -2.559 2.686 1.00 0.00 H +HETATM 35 C12 AR A 1 -1.321 -0.861 1.380 1.00 0.00 C +HETATM 36 H2R AR A 1 -0.408 -0.705 1.864 1.00 0.00 H +HETATM 37 H2S AR A 1 -2.000 -0.080 1.795 1.00 0.00 H +HETATM 38 C117 AR A 1 -4.766 3.102 -3.523 1.00 0.00 C +HETATM 39 H17R AR A 1 -3.912 2.538 -3.244 1.00 0.00 H +HETATM 40 H17S AR A 1 -4.770 3.209 -4.589 1.00 0.00 H +HETATM 41 C118 AR A 1 -4.479 4.493 -2.869 1.00 0.00 C +HETATM 42 H18R AR A 1 -5.426 5.064 -2.923 1.00 0.00 H +HETATM 43 H18S AR A 1 -4.326 4.326 -1.834 1.00 0.00 H +HETATM 44 C119 AR A 1 -3.399 5.349 -3.513 1.00 0.00 C +HETATM 45 H19R AR A 1 -2.480 4.827 -3.546 1.00 0.00 H +HETATM 46 H19S AR A 1 -3.637 5.562 -4.593 1.00 0.00 H +HETATM 47 C120 AR A 1 -3.131 6.728 -2.916 1.00 0.00 C +HETATM 48 H20R AR A 1 -2.345 7.222 -3.513 1.00 0.00 H +HETATM 49 H20S AR A 1 -2.721 6.626 -1.876 1.00 0.00 H +HETATM 50 H20T AR A 1 -4.001 7.388 -2.811 1.00 0.00 H +HETATM 51 C2 SPM A 2 -0.472 1.367 -1.610 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.415 1.190 -2.176 1.00 0.00 H +HETATM 53 C3 SPM A 2 0.753 0.969 -2.510 1.00 0.00 C +HETATM 54 HA SPM A 2 1.050 0.041 -2.079 1.00 0.00 H +HETATM 55 HB SPM A 2 1.606 1.658 -2.405 1.00 0.00 H +HETATM 56 O31 SPM A 2 0.432 0.731 -3.868 1.00 0.00 O +HETATM 57 P31 SPM A 2 0.067 1.880 -4.859 1.00 0.00 P +HETATM 58 O32 SPM A 2 -1.523 2.033 -4.601 1.00 0.00 O +HETATM 59 C31 SPM A 2 -2.471 1.182 -5.413 1.00 0.00 C +HETATM 60 H1A SPM A 2 -2.061 0.932 -6.348 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.431 1.737 -5.482 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.676 -0.060 -4.464 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.615 0.069 -3.988 1.00 0.00 H +HETATM 64 H2B SPM A 2 -2.005 -0.195 -3.580 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.671 -1.291 -5.200 1.00 0.00 N +HETATM 66 C33 SPM A 2 -3.590 -1.239 -6.306 1.00 0.00 C +HETATM 67 H3A SPM A 2 -4.552 -0.941 -5.909 1.00 0.00 H +HETATM 68 H3B SPM A 2 -3.109 -0.570 -7.079 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.625 -2.245 -6.765 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.297 -1.576 -5.680 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.385 -2.574 -6.130 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.018 -0.790 -6.360 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.548 -1.687 -4.897 1.00 0.00 H +HETATM 74 C35 SPM A 2 -3.093 -2.342 -4.276 1.00 0.00 C +HETATM 75 H5A SPM A 2 -2.501 -2.138 -3.369 1.00 0.00 H +HETATM 76 H5B SPM A 2 -4.135 -2.285 -4.121 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.740 -3.338 -4.575 1.00 0.00 H +HETATM 78 O33 SPM A 2 0.314 1.400 -6.212 1.00 0.00 O +HETATM 79 O34 SPM A 2 0.638 3.176 -4.509 1.00 0.00 O +HETATM 80 N11 SPM A 2 -0.506 0.625 -0.261 1.00 0.00 N +HETATM 81 H11 SPM A 2 -0.010 1.026 0.498 1.00 0.00 H +HETATM 82 C11 SPM A 2 -1.167 -0.534 -0.073 1.00 0.00 C +HETATM 83 O12 SPM A 2 -1.572 -1.180 -1.029 1.00 0.00 O +HETATM 84 C1 SPM A 2 -0.276 2.952 -1.354 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.089 3.538 -2.314 1.00 0.00 H +HETATM 86 O22 SPM A 2 0.820 3.104 -0.517 1.00 0.00 O +HETATM 87 H22 SPM A 2 0.996 3.980 -0.216 1.00 0.00 H +TER 88 SPM A 2 +HETATM 89 C116 SA B 1 0.052 6.741 0.903 1.00 0.00 C +HETATM 90 H16R SA B 1 -0.292 7.621 1.535 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.802 6.147 0.625 1.00 0.00 H +HETATM 92 H16T SA B 1 0.555 7.023 0.024 1.00 0.00 H +HETATM 93 C115 SA B 1 1.053 5.894 1.697 1.00 0.00 C +HETATM 94 H15R SA B 1 1.747 6.566 2.206 1.00 0.00 H +HETATM 95 H15S SA B 1 1.628 5.339 0.967 1.00 0.00 H +HETATM 96 C114 SA B 1 0.385 5.120 2.830 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.540 4.671 2.473 1.00 0.00 H +HETATM 98 H14S SA B 1 0.101 5.865 3.509 1.00 0.00 H +HETATM 99 C113 SA B 1 1.231 3.964 3.423 1.00 0.00 C +HETATM 100 H13R SA B 1 2.098 4.454 3.829 1.00 0.00 H +HETATM 101 H13S SA B 1 1.494 3.290 2.637 1.00 0.00 H +HETATM 102 C112 SA B 1 0.677 3.204 4.575 1.00 0.00 C +HETATM 103 H12R SA B 1 0.184 3.931 5.107 1.00 0.00 H +HETATM 104 H12S SA B 1 1.502 2.708 5.067 1.00 0.00 H +HETATM 105 C111 SA B 1 -0.413 2.215 4.244 1.00 0.00 C +HETATM 106 H11R SA B 1 -0.012 1.296 3.778 1.00 0.00 H +HETATM 107 H11S SA B 1 -1.082 2.662 3.574 1.00 0.00 H +HETATM 108 C110 SA B 1 -1.234 1.823 5.509 1.00 0.00 C +HETATM 109 H10R SA B 1 -1.589 2.668 5.999 1.00 0.00 H +HETATM 110 H10S SA B 1 -0.506 1.283 6.175 1.00 0.00 H +HETATM 111 C19 SA B 1 -2.266 0.780 5.104 1.00 0.00 C +HETATM 112 H9R SA B 1 -2.349 -0.062 5.816 1.00 0.00 H +HETATM 113 H9S SA B 1 -1.874 0.268 4.245 1.00 0.00 H +HETATM 114 C18 SA B 1 -3.710 1.357 4.916 1.00 0.00 C +HETATM 115 H8R SA B 1 -4.004 1.684 5.830 1.00 0.00 H +HETATM 116 H8S SA B 1 -4.395 0.599 4.611 1.00 0.00 H +HETATM 117 C17 SA B 1 -3.839 2.505 3.960 1.00 0.00 C +HETATM 118 H7R SA B 1 -3.093 3.270 4.081 1.00 0.00 H +HETATM 119 H7S SA B 1 -4.638 3.128 4.311 1.00 0.00 H +HETATM 120 C16 SA B 1 -3.985 2.071 2.462 1.00 0.00 C +HETATM 121 H6R SA B 1 -4.856 1.316 2.392 1.00 0.00 H +HETATM 122 H6S SA B 1 -3.135 1.383 2.314 1.00 0.00 H +HETATM 123 C15 SA B 1 -4.271 3.076 1.285 1.00 0.00 C +HETATM 124 H5R SA B 1 -5.181 3.599 1.612 1.00 0.00 H +HETATM 125 H5S SA B 1 -4.572 2.571 0.407 1.00 0.00 H +HETATM 126 C14 SA B 1 -3.105 4.102 1.102 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.844 4.519 2.098 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.432 4.966 0.471 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.829 3.387 0.576 1.00 0.00 C +HETATM 130 H3R SA B 1 -1.322 2.715 1.223 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.459 3.547 -0.718 1.00 0.00 C +HETATM 132 H2R SA B 1 -2.023 4.226 -1.381 1.00 0.00 H +TER 133 SA B 1 +HETATM 134 C116 DHA C 1 -1.147 -3.958 -2.284 1.00 0.00 C +HETATM 135 H16R DHA C 1 -0.761 -2.957 -2.064 1.00 0.00 H +HETATM 136 C115 DHA C 1 -0.491 -4.727 -3.462 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.294 -4.045 -3.883 1.00 0.00 H +HETATM 138 H15S DHA C 1 -1.138 -4.837 -4.312 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.075 -6.016 -2.977 1.00 0.00 C +HETATM 140 H14R DHA C 1 -0.588 -6.897 -2.886 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.368 -6.332 -2.882 1.00 0.00 C +HETATM 142 H13R DHA C 1 1.571 -7.369 -2.795 1.00 0.00 H +HETATM 143 C112 DHA C 1 2.552 -5.495 -3.155 1.00 0.00 C +HETATM 144 H12R DHA C 1 3.469 -6.065 -2.891 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.578 -4.617 -2.434 1.00 0.00 H +HETATM 146 C111 DHA C 1 2.544 -5.082 -4.584 1.00 0.00 C +HETATM 147 H11R DHA C 1 2.470 -5.856 -5.313 1.00 0.00 H +HETATM 148 C110 DHA C 1 2.567 -3.791 -4.923 1.00 0.00 C +HETATM 149 H10R DHA C 1 2.540 -3.521 -6.028 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.607 -2.599 -3.970 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.918 -2.787 -3.104 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.146 -1.736 -4.537 1.00 0.00 H +HETATM 153 C18 DHA C 1 3.962 -2.262 -3.336 1.00 0.00 C +HETATM 154 H8R DHA C 1 4.370 -3.040 -2.783 1.00 0.00 H +HETATM 155 C17 DHA C 1 4.792 -1.253 -3.574 1.00 0.00 C +HETATM 156 H7R DHA C 1 5.767 -1.334 -3.204 1.00 0.00 H +HETATM 157 C16 DHA C 1 4.464 0.047 -4.214 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.489 -0.097 -4.699 1.00 0.00 H +HETATM 159 H6S DHA C 1 5.069 0.143 -5.078 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.692 1.197 -3.302 1.00 0.00 C +HETATM 161 H5R DHA C 1 5.520 1.206 -2.593 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.814 2.163 -3.228 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.970 2.207 -3.966 1.00 0.00 H +HETATM 164 C13 DHA C 1 3.798 3.382 -2.346 1.00 0.00 C +HETATM 165 H3R DHA C 1 2.785 3.753 -1.979 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.132 4.156 -3.038 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.738 3.234 -1.100 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.925 4.198 -0.646 1.00 0.00 H +HETATM 169 H2S DHA C 1 5.792 2.825 -1.219 1.00 0.00 H +HETATM 170 C117 DHA C 1 -2.298 -4.301 -1.789 1.00 0.00 C +HETATM 171 H17R DHA C 1 -2.608 -3.652 -0.986 1.00 0.00 H +HETATM 172 C118 DHA C 1 -3.159 -5.528 -2.049 1.00 0.00 C +HETATM 173 H18R DHA C 1 -2.518 -6.285 -2.467 1.00 0.00 H +HETATM 174 H18S DHA C 1 -3.516 -5.988 -0.998 1.00 0.00 H +HETATM 175 C119 DHA C 1 -4.430 -5.202 -2.871 1.00 0.00 C +HETATM 176 H19R DHA C 1 -5.133 -4.675 -2.270 1.00 0.00 H +HETATM 177 C120 DHA C 1 -4.602 -5.425 -4.196 1.00 0.00 C +HETATM 178 H20R DHA C 1 -5.551 -5.058 -4.638 1.00 0.00 H +HETATM 179 C121 DHA C 1 -3.568 -6.172 -5.098 1.00 0.00 C +HETATM 180 H21R DHA C 1 -2.897 -5.429 -5.457 1.00 0.00 H +HETATM 181 H21S DHA C 1 -2.994 -6.866 -4.466 1.00 0.00 H +HETATM 182 C122 DHA C 1 -4.286 -6.750 -6.372 1.00 0.00 C +HETATM 183 H22R DHA C 1 -5.014 -7.625 -6.146 1.00 0.00 H +HETATM 184 H22S DHA C 1 -3.464 -7.150 -6.893 1.00 0.00 H +HETATM 185 H22T DHA C 1 -4.765 -5.915 -6.951 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.446 0.100 0.723 1.00 0.00 C +HETATM 187 HX SPM C 2 2.720 -0.475 0.202 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.778 -0.720 0.991 1.00 0.00 C +HETATM 189 HA SPM C 2 5.650 -0.009 0.877 1.00 0.00 H +HETATM 190 HB SPM C 2 4.895 -1.216 1.928 1.00 0.00 H +HETATM 191 O31 SPM C 2 4.809 -1.692 -0.091 1.00 0.00 O +HETATM 192 P31 SPM C 2 4.035 -3.148 0.052 1.00 0.00 P +HETATM 193 O32 SPM C 2 2.628 -2.834 -0.614 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.441 -2.937 0.089 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.728 -2.279 -0.386 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.457 -2.629 1.144 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.898 -4.412 -0.046 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.362 -4.753 -0.981 1.00 0.00 H +HETATM 199 H2B SPM C 2 -0.206 -4.315 -0.118 1.00 0.00 H +HETATM 200 N31 SPM C 2 1.177 -5.472 0.942 1.00 0.00 N +HETATM 201 C33 SPM C 2 2.530 -6.019 0.840 1.00 0.00 C +HETATM 202 H3A SPM C 2 2.785 -6.563 -0.157 1.00 0.00 H +HETATM 203 H3B SPM C 2 3.136 -5.158 0.870 1.00 0.00 H +HETATM 204 H3C SPM C 2 2.756 -6.651 1.724 1.00 0.00 H +HETATM 205 C34 SPM C 2 0.951 -4.918 2.294 1.00 0.00 C +HETATM 206 H4A SPM C 2 1.387 -5.654 2.932 1.00 0.00 H +HETATM 207 H4B SPM C 2 1.610 -4.027 2.376 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.163 -4.638 2.390 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.271 -6.617 0.867 1.00 0.00 C +HETATM 210 H5A SPM C 2 0.780 -7.399 1.391 1.00 0.00 H +HETATM 211 H5B SPM C 2 -0.681 -6.482 1.413 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.069 -6.987 -0.159 1.00 0.00 H +HETATM 213 O33 SPM C 2 3.705 -3.320 1.480 1.00 0.00 O +HETATM 214 O34 SPM C 2 4.631 -4.288 -0.687 1.00 0.00 O +HETATM 215 N11 SPM C 2 3.752 1.170 -0.251 1.00 0.00 N +HETATM 216 H11 SPM C 2 3.936 0.846 -1.190 1.00 0.00 H +HETATM 217 C11 SPM C 2 4.043 2.448 0.000 1.00 0.00 C +HETATM 218 O12 SPM C 2 3.508 3.038 0.857 1.00 0.00 O +HETATM 219 C1 SPM C 2 2.765 0.505 2.022 1.00 0.00 C +HETATM 220 HR SPM C 2 3.287 1.213 2.598 1.00 0.00 H +HETATM 221 O22 SPM C 2 1.558 1.156 1.762 1.00 0.00 O +HETATM 222 H22 SPM C 2 1.886 2.044 1.451 1.00 0.00 H +TER 223 SPM C 2 +HETATM 224 C116 SA D 1 6.285 6.707 1.798 1.00 0.00 C +HETATM 225 H16R SA D 1 6.186 7.189 2.751 1.00 0.00 H +HETATM 226 H16S SA D 1 5.298 6.514 1.297 1.00 0.00 H +HETATM 227 H16T SA D 1 6.904 7.339 1.164 1.00 0.00 H +HETATM 228 C115 SA D 1 6.913 5.336 1.968 1.00 0.00 C +HETATM 229 H15R SA D 1 7.972 5.288 2.219 1.00 0.00 H +HETATM 230 H15S SA D 1 6.824 4.844 1.016 1.00 0.00 H +HETATM 231 C114 SA D 1 6.092 4.607 3.081 1.00 0.00 C +HETATM 232 H14R SA D 1 5.031 4.734 2.886 1.00 0.00 H +HETATM 233 H14S SA D 1 6.303 5.100 4.047 1.00 0.00 H +HETATM 234 C113 SA D 1 6.370 3.075 3.271 1.00 0.00 C +HETATM 235 H13R SA D 1 7.399 2.808 3.583 1.00 0.00 H +HETATM 236 H13S SA D 1 6.267 2.528 2.305 1.00 0.00 H +HETATM 237 C112 SA D 1 5.382 2.416 4.241 1.00 0.00 C +HETATM 238 H12R SA D 1 4.394 2.777 3.873 1.00 0.00 H +HETATM 239 H12S SA D 1 5.551 2.782 5.205 1.00 0.00 H +HETATM 240 C111 SA D 1 5.427 0.872 4.248 1.00 0.00 C +HETATM 241 H11R SA D 1 5.477 0.401 3.273 1.00 0.00 H +HETATM 242 H11S SA D 1 4.406 0.611 4.503 1.00 0.00 H +HETATM 243 C110 SA D 1 6.470 0.205 5.114 1.00 0.00 C +HETATM 244 H10R SA D 1 6.314 0.327 6.219 1.00 0.00 H +HETATM 245 H10S SA D 1 7.451 0.566 4.825 1.00 0.00 H +HETATM 246 C19 SA D 1 6.459 -1.400 5.002 1.00 0.00 C +HETATM 247 H9R SA D 1 7.133 -1.794 5.750 1.00 0.00 H +HETATM 248 H9S SA D 1 6.890 -1.833 4.089 1.00 0.00 H +HETATM 249 C18 SA D 1 5.039 -2.010 5.155 1.00 0.00 C +HETATM 250 H8R SA D 1 5.160 -3.086 5.090 1.00 0.00 H +HETATM 251 H8S SA D 1 4.412 -1.603 4.340 1.00 0.00 H +HETATM 252 C17 SA D 1 4.248 -1.757 6.436 1.00 0.00 C +HETATM 253 H7R SA D 1 4.139 -0.677 6.508 1.00 0.00 H +HETATM 254 H7S SA D 1 4.841 -2.055 7.263 1.00 0.00 H +HETATM 255 C16 SA D 1 2.892 -2.515 6.462 1.00 0.00 C +HETATM 256 H6R SA D 1 2.681 -2.874 7.439 1.00 0.00 H +HETATM 257 H6S SA D 1 3.043 -3.415 5.884 1.00 0.00 H +HETATM 258 C15 SA D 1 1.641 -1.802 6.172 1.00 0.00 C +HETATM 259 H5R SA D 1 0.957 -2.343 6.704 1.00 0.00 H +HETATM 260 H5S SA D 1 1.645 -0.769 6.544 1.00 0.00 H +HETATM 261 C14 SA D 1 1.294 -1.873 4.713 1.00 0.00 C +HETATM 262 H4R SA D 1 1.598 -2.804 4.197 1.00 0.00 H +HETATM 263 H4S SA D 1 0.257 -1.914 4.631 1.00 0.00 H +HETATM 264 C13 SA D 1 1.759 -0.655 3.911 1.00 0.00 C +HETATM 265 H3R SA D 1 1.426 0.297 4.256 1.00 0.00 H +HETATM 266 C12 SA D 1 2.425 -0.694 2.795 1.00 0.00 C +HETATM 267 H2R SA D 1 2.810 -1.689 2.380 1.00 0.00 H +TER 268 SA D 1 +ENDMDL +MODEL 4 +HETATM 1 C116 AR A 1 -5.348 2.377 -2.424 1.00 0.00 C +HETATM 2 H16R AR A 1 -6.196 3.073 -2.371 1.00 0.00 H +HETATM 3 H16S AR A 1 -4.886 2.273 -1.456 1.00 0.00 H +HETATM 4 C115 AR A 1 -5.761 1.048 -3.243 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.287 1.331 -4.143 1.00 0.00 H +HETATM 6 C114 AR A 1 -5.603 -0.216 -2.847 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.076 -1.025 -3.468 1.00 0.00 H +HETATM 8 C113 AR A 1 -4.919 -0.691 -1.605 1.00 0.00 C +HETATM 9 H13R AR A 1 -3.855 -0.266 -1.658 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.808 -1.754 -1.498 1.00 0.00 H +HETATM 11 C112 AR A 1 -5.672 -0.176 -0.382 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.239 0.779 -0.076 1.00 0.00 H +HETATM 13 C111 AR A 1 -6.616 -0.815 0.335 1.00 0.00 C +HETATM 14 H11R AR A 1 -6.997 -0.280 1.277 1.00 0.00 H +HETATM 15 C110 AR A 1 -7.255 -2.111 -0.025 1.00 0.00 C +HETATM 16 H10R AR A 1 -7.366 -2.145 -1.105 1.00 0.00 H +HETATM 17 H10S AR A 1 -8.329 -2.021 0.354 1.00 0.00 H +HETATM 18 C19 AR A 1 -6.599 -3.445 0.280 1.00 0.00 C +HETATM 19 H9R AR A 1 -6.640 -4.121 -0.560 1.00 0.00 H +HETATM 20 C18 AR A 1 -6.197 -3.812 1.470 1.00 0.00 C +HETATM 21 H8R AR A 1 -5.711 -4.775 1.639 1.00 0.00 H +HETATM 22 C17 AR A 1 -6.356 -2.981 2.781 1.00 0.00 C +HETATM 23 H7R AR A 1 -6.529 -3.572 3.632 1.00 0.00 H +HETATM 24 H7S AR A 1 -7.169 -2.272 2.686 1.00 0.00 H +HETATM 25 C16 AR A 1 -5.222 -2.018 3.230 1.00 0.00 C +HETATM 26 H6R AR A 1 -5.469 -1.324 4.085 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.998 -1.926 2.820 1.00 0.00 C +HETATM 28 H5R AR A 1 -3.252 -1.145 3.271 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.361 -2.777 1.774 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.725 -2.548 0.865 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.574 -3.843 1.923 1.00 0.00 H +HETATM 32 C13 AR A 1 -1.909 -2.677 1.789 1.00 0.00 C +HETATM 33 H3R AR A 1 -1.620 -3.449 1.080 1.00 0.00 H +HETATM 34 H3S AR A 1 -1.564 -3.055 2.801 1.00 0.00 H +HETATM 35 C12 AR A 1 -1.202 -1.328 1.533 1.00 0.00 C +HETATM 36 H2R AR A 1 -0.178 -1.479 1.665 1.00 0.00 H +HETATM 37 H2S AR A 1 -1.459 -0.627 2.316 1.00 0.00 H +HETATM 38 C117 AR A 1 -4.274 3.018 -3.365 1.00 0.00 C +HETATM 39 H17R AR A 1 -3.368 2.548 -3.122 1.00 0.00 H +HETATM 40 H17S AR A 1 -4.411 2.785 -4.429 1.00 0.00 H +HETATM 41 C118 AR A 1 -4.182 4.534 -3.119 1.00 0.00 C +HETATM 42 H18R AR A 1 -5.032 5.045 -3.566 1.00 0.00 H +HETATM 43 H18S AR A 1 -4.166 4.728 -1.989 1.00 0.00 H +HETATM 44 C119 AR A 1 -2.835 5.066 -3.678 1.00 0.00 C +HETATM 45 H19R AR A 1 -1.989 4.439 -3.273 1.00 0.00 H +HETATM 46 H19S AR A 1 -2.824 4.865 -4.772 1.00 0.00 H +HETATM 47 C120 AR A 1 -2.491 6.498 -3.150 1.00 0.00 C +HETATM 48 H20R AR A 1 -1.646 6.972 -3.639 1.00 0.00 H +HETATM 49 H20S AR A 1 -2.159 6.394 -2.126 1.00 0.00 H +HETATM 50 H20T AR A 1 -3.351 7.096 -3.156 1.00 0.00 H +HETATM 51 C2 SPM A 2 -0.710 1.252 -1.360 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.659 1.109 -1.904 1.00 0.00 H +HETATM 53 C3 SPM A 2 0.442 0.568 -2.073 1.00 0.00 C +HETATM 54 HA SPM A 2 0.600 -0.443 -1.637 1.00 0.00 H +HETATM 55 HB SPM A 2 1.421 0.907 -1.867 1.00 0.00 H +HETATM 56 O31 SPM A 2 0.176 0.385 -3.479 1.00 0.00 O +HETATM 57 P31 SPM A 2 0.262 1.539 -4.527 1.00 0.00 P +HETATM 58 O32 SPM A 2 -1.356 1.883 -4.698 1.00 0.00 O +HETATM 59 C31 SPM A 2 -2.192 1.172 -5.624 1.00 0.00 C +HETATM 60 H1A SPM A 2 -1.515 0.819 -6.425 1.00 0.00 H +HETATM 61 H1B SPM A 2 -2.954 1.921 -5.991 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.747 -0.015 -4.871 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.767 0.033 -4.487 1.00 0.00 H +HETATM 64 H2B SPM A 2 -2.083 -0.026 -3.982 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.404 -1.322 -5.317 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.797 -1.642 -6.669 1.00 0.00 C +HETATM 67 H3A SPM A 2 -3.793 -1.197 -6.810 1.00 0.00 H +HETATM 68 H3B SPM A 2 -2.146 -1.237 -7.454 1.00 0.00 H +HETATM 69 H3C SPM A 2 -2.809 -2.698 -6.763 1.00 0.00 H +HETATM 70 C34 SPM A 2 -0.981 -1.562 -5.235 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.898 -2.586 -5.532 1.00 0.00 H +HETATM 72 H4B SPM A 2 -0.462 -0.918 -5.883 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.599 -1.419 -4.225 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.943 -2.151 -4.215 1.00 0.00 C +HETATM 75 H5A SPM A 2 -2.476 -1.676 -3.279 1.00 0.00 H +HETATM 76 H5B SPM A 2 -4.082 -2.207 -4.060 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.503 -3.147 -4.212 1.00 0.00 H +HETATM 78 O33 SPM A 2 0.715 0.839 -5.758 1.00 0.00 O +HETATM 79 O34 SPM A 2 0.943 2.670 -3.955 1.00 0.00 O +HETATM 80 N11 SPM A 2 -1.000 0.518 -0.027 1.00 0.00 N +HETATM 81 H11 SPM A 2 -0.607 1.027 0.765 1.00 0.00 H +HETATM 82 C11 SPM A 2 -1.438 -0.714 0.172 1.00 0.00 C +HETATM 83 O12 SPM A 2 -1.665 -1.362 -0.781 1.00 0.00 O +HETATM 84 C1 SPM A 2 -0.646 2.837 -1.168 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.532 3.356 -2.086 1.00 0.00 H +HETATM 86 O22 SPM A 2 0.478 3.136 -0.349 1.00 0.00 O +HETATM 87 H22 SPM A 2 0.953 3.922 -0.701 1.00 0.00 H +TER 88 SPM A 2 +HETATM 89 C116 SA B 1 0.653 6.919 1.203 1.00 0.00 C +HETATM 90 H16R SA B 1 0.541 7.658 1.960 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.255 6.566 0.807 1.00 0.00 H +HETATM 92 H16T SA B 1 1.163 7.417 0.384 1.00 0.00 H +HETATM 93 C115 SA B 1 1.559 5.807 1.720 1.00 0.00 C +HETATM 94 H15R SA B 1 2.412 6.249 2.188 1.00 0.00 H +HETATM 95 H15S SA B 1 1.805 5.114 0.910 1.00 0.00 H +HETATM 96 C114 SA B 1 0.702 5.075 2.776 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.242 4.723 2.239 1.00 0.00 H +HETATM 98 H14S SA B 1 0.356 5.891 3.493 1.00 0.00 H +HETATM 99 C113 SA B 1 1.398 3.938 3.418 1.00 0.00 C +HETATM 100 H13R SA B 1 2.322 4.360 3.827 1.00 0.00 H +HETATM 101 H13S SA B 1 1.671 3.303 2.601 1.00 0.00 H +HETATM 102 C112 SA B 1 0.779 3.252 4.623 1.00 0.00 C +HETATM 103 H12R SA B 1 0.618 3.900 5.444 1.00 0.00 H +HETATM 104 H12S SA B 1 1.437 2.491 4.823 1.00 0.00 H +HETATM 105 C111 SA B 1 -0.531 2.552 4.274 1.00 0.00 C +HETATM 106 H11R SA B 1 -0.324 1.910 3.425 1.00 0.00 H +HETATM 107 H11S SA B 1 -1.214 3.258 4.017 1.00 0.00 H +HETATM 108 C110 SA B 1 -1.035 1.709 5.478 1.00 0.00 C +HETATM 109 H10R SA B 1 -1.522 2.392 6.254 1.00 0.00 H +HETATM 110 H10S SA B 1 -0.088 1.444 5.999 1.00 0.00 H +HETATM 111 C19 SA B 1 -1.902 0.441 5.154 1.00 0.00 C +HETATM 112 H9R SA B 1 -1.752 -0.192 6.024 1.00 0.00 H +HETATM 113 H9S SA B 1 -1.453 -0.078 4.280 1.00 0.00 H +HETATM 114 C18 SA B 1 -3.429 0.713 5.092 1.00 0.00 C +HETATM 115 H8R SA B 1 -3.712 0.870 6.159 1.00 0.00 H +HETATM 116 H8S SA B 1 -3.898 -0.237 4.771 1.00 0.00 H +HETATM 117 C17 SA B 1 -3.920 1.857 4.278 1.00 0.00 C +HETATM 118 H7R SA B 1 -3.312 2.798 4.458 1.00 0.00 H +HETATM 119 H7S SA B 1 -4.991 2.144 4.498 1.00 0.00 H +HETATM 120 C16 SA B 1 -3.820 1.588 2.726 1.00 0.00 C +HETATM 121 H6R SA B 1 -4.482 0.712 2.550 1.00 0.00 H +HETATM 122 H6S SA B 1 -2.769 1.271 2.466 1.00 0.00 H +HETATM 123 C15 SA B 1 -4.277 2.723 1.779 1.00 0.00 C +HETATM 124 H5R SA B 1 -5.247 3.104 2.074 1.00 0.00 H +HETATM 125 H5S SA B 1 -4.483 2.246 0.818 1.00 0.00 H +HETATM 126 C14 SA B 1 -3.271 3.819 1.419 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.963 4.261 2.385 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.828 4.563 0.875 1.00 0.00 H +HETATM 129 C13 SA B 1 -2.036 3.361 0.744 1.00 0.00 C +HETATM 130 H3R SA B 1 -1.361 2.827 1.336 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.792 3.584 -0.558 1.00 0.00 C +HETATM 132 H2R SA B 1 -2.433 4.182 -1.165 1.00 0.00 H +TER 133 SA B 1 +HETATM 134 C116 DHA C 1 -1.067 -3.871 -2.372 1.00 0.00 C +HETATM 135 H16R DHA C 1 -0.489 -2.960 -2.152 1.00 0.00 H +HETATM 136 C115 DHA C 1 -0.431 -4.620 -3.564 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.126 -3.818 -4.085 1.00 0.00 H +HETATM 138 H15S DHA C 1 -1.057 -4.995 -4.307 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.523 -5.746 -3.139 1.00 0.00 C +HETATM 140 H14R DHA C 1 0.014 -6.611 -2.744 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.877 -5.680 -3.173 1.00 0.00 C +HETATM 142 H13R DHA C 1 2.382 -6.576 -2.794 1.00 0.00 H +HETATM 143 C112 DHA C 1 2.821 -4.608 -3.734 1.00 0.00 C +HETATM 144 H12R DHA C 1 3.728 -5.033 -4.133 1.00 0.00 H +HETATM 145 H12S DHA C 1 3.206 -3.998 -2.889 1.00 0.00 H +HETATM 146 C111 DHA C 1 2.303 -3.663 -4.841 1.00 0.00 C +HETATM 147 H11R DHA C 1 1.927 -4.193 -5.633 1.00 0.00 H +HETATM 148 C110 DHA C 1 2.203 -2.353 -4.792 1.00 0.00 C +HETATM 149 H10R DHA C 1 1.674 -1.810 -5.538 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.737 -1.518 -3.562 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.118 -1.791 -2.761 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.512 -0.448 -3.649 1.00 0.00 H +HETATM 153 C18 DHA C 1 4.136 -1.791 -3.147 1.00 0.00 C +HETATM 154 H8R DHA C 1 4.227 -2.627 -2.418 1.00 0.00 H +HETATM 155 C17 DHA C 1 5.161 -1.067 -3.498 1.00 0.00 C +HETATM 156 H7R DHA C 1 6.104 -1.218 -2.967 1.00 0.00 H +HETATM 157 C16 DHA C 1 5.181 0.197 -4.347 1.00 0.00 C +HETATM 158 H6R DHA C 1 4.389 0.067 -4.999 1.00 0.00 H +HETATM 159 H6S DHA C 1 6.085 0.379 -4.999 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.902 1.362 -3.427 1.00 0.00 C +HETATM 161 H5R DHA C 1 5.711 1.671 -2.754 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.791 2.065 -3.530 1.00 0.00 C +HETATM 163 H4R DHA C 1 3.078 1.700 -4.321 1.00 0.00 H +HETATM 164 C13 DHA C 1 3.500 3.324 -2.679 1.00 0.00 C +HETATM 165 H3R DHA C 1 2.470 3.396 -2.372 1.00 0.00 H +HETATM 166 H3S DHA C 1 3.630 4.212 -3.334 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.449 3.499 -1.470 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.440 4.573 -1.287 1.00 0.00 H +HETATM 169 H2S DHA C 1 5.524 3.273 -1.677 1.00 0.00 H +HETATM 170 C117 DHA C 1 -2.016 -4.330 -1.572 1.00 0.00 C +HETATM 171 H17R DHA C 1 -2.339 -3.687 -0.805 1.00 0.00 H +HETATM 172 C118 DHA C 1 -2.975 -5.440 -1.910 1.00 0.00 C +HETATM 173 H18R DHA C 1 -2.426 -6.277 -2.423 1.00 0.00 H +HETATM 174 H18S DHA C 1 -3.436 -5.841 -1.047 1.00 0.00 H +HETATM 175 C119 DHA C 1 -4.060 -4.890 -2.796 1.00 0.00 C +HETATM 176 H19R DHA C 1 -4.774 -4.305 -2.226 1.00 0.00 H +HETATM 177 C120 DHA C 1 -4.372 -5.221 -4.048 1.00 0.00 C +HETATM 178 H20R DHA C 1 -5.409 -4.926 -4.340 1.00 0.00 H +HETATM 179 C121 DHA C 1 -3.614 -6.114 -4.988 1.00 0.00 C +HETATM 180 H21R DHA C 1 -3.434 -5.460 -5.901 1.00 0.00 H +HETATM 181 H21S DHA C 1 -2.699 -6.452 -4.588 1.00 0.00 H +HETATM 182 C122 DHA C 1 -4.349 -7.238 -5.490 1.00 0.00 C +HETATM 183 H22R DHA C 1 -4.456 -7.996 -4.713 1.00 0.00 H +HETATM 184 H22S DHA C 1 -3.861 -7.850 -6.287 1.00 0.00 H +HETATM 185 H22T DHA C 1 -5.432 -7.002 -5.721 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.690 0.276 0.528 1.00 0.00 C +HETATM 187 HX SPM C 2 3.047 -0.371 -0.037 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.832 -0.681 1.031 1.00 0.00 C +HETATM 189 HA SPM C 2 5.795 -0.144 1.087 1.00 0.00 H +HETATM 190 HB SPM C 2 4.698 -1.139 2.057 1.00 0.00 H +HETATM 191 O31 SPM C 2 5.039 -1.746 0.039 1.00 0.00 O +HETATM 192 P31 SPM C 2 4.261 -3.148 0.238 1.00 0.00 P +HETATM 193 O32 SPM C 2 2.844 -2.913 -0.486 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.596 -2.999 0.102 1.00 0.00 C +HETATM 195 H1A SPM C 2 1.008 -2.225 -0.407 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.625 -2.647 1.146 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.944 -4.313 -0.061 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.130 -4.546 -1.145 1.00 0.00 H +HETATM 199 H2B SPM C 2 -0.085 -4.217 0.181 1.00 0.00 H +HETATM 200 N31 SPM C 2 1.377 -5.524 0.706 1.00 0.00 N +HETATM 201 C33 SPM C 2 2.646 -5.988 0.182 1.00 0.00 C +HETATM 202 H3A SPM C 2 2.806 -5.512 -0.796 1.00 0.00 H +HETATM 203 H3B SPM C 2 3.351 -5.695 0.898 1.00 0.00 H +HETATM 204 H3C SPM C 2 2.614 -7.072 0.125 1.00 0.00 H +HETATM 205 C34 SPM C 2 1.445 -5.227 2.165 1.00 0.00 C +HETATM 206 H4A SPM C 2 1.714 -6.143 2.670 1.00 0.00 H +HETATM 207 H4B SPM C 2 2.178 -4.460 2.358 1.00 0.00 H +HETATM 208 H4C SPM C 2 0.475 -4.936 2.493 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.422 -6.569 0.424 1.00 0.00 C +HETATM 210 H5A SPM C 2 0.649 -7.509 0.969 1.00 0.00 H +HETATM 211 H5B SPM C 2 -0.512 -6.189 0.787 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.277 -6.791 -0.656 1.00 0.00 H +HETATM 213 O33 SPM C 2 3.937 -3.442 1.669 1.00 0.00 O +HETATM 214 O34 SPM C 2 4.845 -4.197 -0.596 1.00 0.00 O +HETATM 215 N11 SPM C 2 4.131 1.282 -0.419 1.00 0.00 N +HETATM 216 H11 SPM C 2 4.406 0.949 -1.290 1.00 0.00 H +HETATM 217 C11 SPM C 2 3.943 2.605 -0.311 1.00 0.00 C +HETATM 218 O12 SPM C 2 3.561 3.075 0.722 1.00 0.00 O +HETATM 219 C1 SPM C 2 2.713 0.665 1.705 1.00 0.00 C +HETATM 220 HR SPM C 2 3.091 1.425 2.295 1.00 0.00 H +HETATM 221 O22 SPM C 2 1.497 1.086 1.249 1.00 0.00 O +HETATM 222 H22 SPM C 2 1.780 1.896 0.710 1.00 0.00 H +TER 223 SPM C 2 +HETATM 224 C116 SA D 1 6.843 6.430 0.958 1.00 0.00 C +HETATM 225 H16R SA D 1 7.420 7.108 1.597 1.00 0.00 H +HETATM 226 H16S SA D 1 5.841 6.742 1.122 1.00 0.00 H +HETATM 227 H16T SA D 1 7.048 6.725 -0.028 1.00 0.00 H +HETATM 228 C115 SA D 1 7.081 4.954 1.195 1.00 0.00 C +HETATM 229 H15R SA D 1 8.183 4.732 1.163 1.00 0.00 H +HETATM 230 H15S SA D 1 6.593 4.368 0.482 1.00 0.00 H +HETATM 231 C114 SA D 1 6.480 4.557 2.528 1.00 0.00 C +HETATM 232 H14R SA D 1 5.455 4.831 2.483 1.00 0.00 H +HETATM 233 H14S SA D 1 6.854 5.020 3.443 1.00 0.00 H +HETATM 234 C113 SA D 1 6.545 3.025 2.706 1.00 0.00 C +HETATM 235 H13R SA D 1 7.565 2.698 2.768 1.00 0.00 H +HETATM 236 H13S SA D 1 6.184 2.450 1.853 1.00 0.00 H +HETATM 237 C112 SA D 1 5.763 2.634 4.014 1.00 0.00 C +HETATM 238 H12R SA D 1 4.808 3.232 4.011 1.00 0.00 H +HETATM 239 H12S SA D 1 6.290 2.948 4.969 1.00 0.00 H +HETATM 240 C111 SA D 1 5.305 1.166 4.118 1.00 0.00 C +HETATM 241 H11R SA D 1 4.953 0.808 3.167 1.00 0.00 H +HETATM 242 H11S SA D 1 4.474 1.120 4.871 1.00 0.00 H +HETATM 243 C110 SA D 1 6.323 0.199 4.790 1.00 0.00 C +HETATM 244 H10R SA D 1 6.393 0.471 5.826 1.00 0.00 H +HETATM 245 H10S SA D 1 7.330 0.321 4.346 1.00 0.00 H +HETATM 246 C19 SA D 1 6.121 -1.371 4.634 1.00 0.00 C +HETATM 247 H9R SA D 1 6.781 -1.883 5.331 1.00 0.00 H +HETATM 248 H9S SA D 1 6.406 -1.707 3.655 1.00 0.00 H +HETATM 249 C18 SA D 1 4.681 -1.928 4.833 1.00 0.00 C +HETATM 250 H8R SA D 1 4.727 -2.967 5.064 1.00 0.00 H +HETATM 251 H8S SA D 1 4.239 -1.830 3.858 1.00 0.00 H +HETATM 252 C17 SA D 1 3.871 -1.440 5.978 1.00 0.00 C +HETATM 253 H7R SA D 1 3.505 -0.447 5.771 1.00 0.00 H +HETATM 254 H7S SA D 1 4.503 -1.355 6.853 1.00 0.00 H +HETATM 255 C16 SA D 1 2.618 -2.302 6.389 1.00 0.00 C +HETATM 256 H6R SA D 1 2.591 -2.360 7.522 1.00 0.00 H +HETATM 257 H6S SA D 1 2.683 -3.357 6.104 1.00 0.00 H +HETATM 258 C15 SA D 1 1.279 -1.728 5.863 1.00 0.00 C +HETATM 259 H5R SA D 1 0.410 -2.274 6.305 1.00 0.00 H +HETATM 260 H5S SA D 1 1.117 -0.794 6.328 1.00 0.00 H +HETATM 261 C14 SA D 1 1.119 -1.652 4.301 1.00 0.00 C +HETATM 262 H4R SA D 1 1.685 -2.483 3.799 1.00 0.00 H +HETATM 263 H4S SA D 1 0.028 -1.799 4.056 1.00 0.00 H +HETATM 264 C13 SA D 1 1.544 -0.392 3.644 1.00 0.00 C +HETATM 265 H3R SA D 1 1.216 0.596 4.010 1.00 0.00 H +HETATM 266 C12 SA D 1 2.388 -0.490 2.620 1.00 0.00 C +HETATM 267 H2R SA D 1 2.673 -1.489 2.295 1.00 0.00 H +TER 268 SA D 1 +ENDMDL +MODEL 5 +HETATM 1 C116 AR A 1 -5.953 1.989 -2.330 1.00 0.00 C +HETATM 2 H16R AR A 1 -6.814 2.671 -2.510 1.00 0.00 H +HETATM 3 H16S AR A 1 -5.869 1.827 -1.282 1.00 0.00 H +HETATM 4 C115 AR A 1 -6.279 0.599 -2.867 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.961 0.639 -3.758 1.00 0.00 H +HETATM 6 C114 AR A 1 -5.724 -0.513 -2.451 1.00 0.00 C +HETATM 7 H14R AR A 1 -5.907 -1.396 -2.998 1.00 0.00 H +HETATM 8 C113 AR A 1 -4.927 -0.665 -1.156 1.00 0.00 C +HETATM 9 H13R AR A 1 -4.067 -0.014 -1.037 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.663 -1.687 -0.966 1.00 0.00 H +HETATM 11 C112 AR A 1 -5.820 -0.307 -0.003 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.545 0.696 0.402 1.00 0.00 H +HETATM 13 C111 AR A 1 -6.913 -0.904 0.420 1.00 0.00 C +HETATM 14 H11R AR A 1 -7.428 -0.539 1.326 1.00 0.00 H +HETATM 15 C110 AR A 1 -7.483 -2.205 -0.074 1.00 0.00 C +HETATM 16 H10R AR A 1 -7.834 -2.033 -1.066 1.00 0.00 H +HETATM 17 H10S AR A 1 -8.376 -2.487 0.504 1.00 0.00 H +HETATM 18 C19 AR A 1 -6.523 -3.398 0.070 1.00 0.00 C +HETATM 19 H9R AR A 1 -6.438 -4.043 -0.734 1.00 0.00 H +HETATM 20 C18 AR A 1 -5.931 -3.772 1.179 1.00 0.00 C +HETATM 21 H8R AR A 1 -5.236 -4.594 1.208 1.00 0.00 H +HETATM 22 C17 AR A 1 -5.980 -2.991 2.477 1.00 0.00 C +HETATM 23 H7R AR A 1 -5.846 -3.733 3.312 1.00 0.00 H +HETATM 24 H7S AR A 1 -7.028 -2.684 2.634 1.00 0.00 H +HETATM 25 C16 AR A 1 -4.973 -1.883 2.606 1.00 0.00 C +HETATM 26 H6R AR A 1 -5.341 -1.044 3.141 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.741 -1.777 2.075 1.00 0.00 C +HETATM 28 H5R AR A 1 -3.223 -0.856 2.244 1.00 0.00 H +HETATM 29 C14 AR A 1 -2.826 -2.906 1.550 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.016 -3.008 0.513 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.006 -3.817 2.051 1.00 0.00 H +HETATM 32 C13 AR A 1 -1.366 -2.658 1.714 1.00 0.00 C +HETATM 33 H3R AR A 1 -1.027 -3.391 1.037 1.00 0.00 H +HETATM 34 H3S AR A 1 -1.088 -2.912 2.718 1.00 0.00 H +HETATM 35 C12 AR A 1 -0.818 -1.140 1.407 1.00 0.00 C +HETATM 36 H2R AR A 1 0.240 -1.130 1.463 1.00 0.00 H +HETATM 37 H2S AR A 1 -1.285 -0.485 2.184 1.00 0.00 H +HETATM 38 C117 AR A 1 -4.690 2.531 -3.050 1.00 0.00 C +HETATM 39 H17R AR A 1 -3.798 1.888 -2.914 1.00 0.00 H +HETATM 40 H17S AR A 1 -4.901 2.611 -4.120 1.00 0.00 H +HETATM 41 C118 AR A 1 -4.391 3.987 -2.565 1.00 0.00 C +HETATM 42 H18R AR A 1 -5.246 4.683 -2.722 1.00 0.00 H +HETATM 43 H18S AR A 1 -4.189 4.003 -1.512 1.00 0.00 H +HETATM 44 C119 AR A 1 -3.147 4.675 -3.290 1.00 0.00 C +HETATM 45 H19R AR A 1 -2.220 4.146 -3.049 1.00 0.00 H +HETATM 46 H19S AR A 1 -3.394 4.529 -4.370 1.00 0.00 H +HETATM 47 C120 AR A 1 -3.091 6.186 -2.998 1.00 0.00 C +HETATM 48 H20R AR A 1 -2.071 6.434 -3.385 1.00 0.00 H +HETATM 49 H20S AR A 1 -3.107 6.364 -1.945 1.00 0.00 H +HETATM 50 H20T AR A 1 -3.839 6.858 -3.473 1.00 0.00 H +HETATM 51 C2 SPM A 2 -0.403 1.417 -1.523 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.391 1.189 -1.977 1.00 0.00 H +HETATM 53 C3 SPM A 2 0.811 0.935 -2.361 1.00 0.00 C +HETATM 54 HA SPM A 2 1.289 -0.003 -1.980 1.00 0.00 H +HETATM 55 HB SPM A 2 1.573 1.709 -2.385 1.00 0.00 H +HETATM 56 O31 SPM A 2 0.433 0.682 -3.712 1.00 0.00 O +HETATM 57 P31 SPM A 2 0.071 1.878 -4.769 1.00 0.00 P +HETATM 58 O32 SPM A 2 -1.490 1.960 -4.672 1.00 0.00 O +HETATM 59 C31 SPM A 2 -2.316 1.029 -5.268 1.00 0.00 C +HETATM 60 H1A SPM A 2 -1.905 0.663 -6.293 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.261 1.544 -5.451 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.498 -0.131 -4.264 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.466 -0.033 -3.755 1.00 0.00 H +HETATM 64 H2B SPM A 2 -1.703 0.000 -3.612 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.335 -1.485 -4.788 1.00 0.00 N +HETATM 66 C33 SPM A 2 -3.162 -1.698 -5.988 1.00 0.00 C +HETATM 67 H3A SPM A 2 -4.170 -1.468 -5.654 1.00 0.00 H +HETATM 68 H3B SPM A 2 -2.796 -1.164 -6.887 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.109 -2.729 -6.191 1.00 0.00 H +HETATM 70 C34 SPM A 2 -0.871 -1.697 -5.150 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.688 -2.704 -5.540 1.00 0.00 H +HETATM 72 H4B SPM A 2 -0.575 -0.997 -5.990 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.297 -1.407 -4.288 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.709 -2.340 -3.623 1.00 0.00 C +HETATM 75 H5A SPM A 2 -2.109 -1.998 -2.727 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.763 -2.169 -3.373 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.430 -3.428 -3.909 1.00 0.00 H +HETATM 78 O33 SPM A 2 0.360 1.328 -6.095 1.00 0.00 O +HETATM 79 O34 SPM A 2 0.673 3.183 -4.374 1.00 0.00 O +HETATM 80 N11 SPM A 2 -0.358 0.550 -0.306 1.00 0.00 N +HETATM 81 H11 SPM A 2 0.022 1.048 0.478 1.00 0.00 H +HETATM 82 C11 SPM A 2 -1.030 -0.554 -0.019 1.00 0.00 C +HETATM 83 O12 SPM A 2 -1.590 -1.238 -0.892 1.00 0.00 O +HETATM 84 C1 SPM A 2 -0.336 2.920 -1.154 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.008 3.547 -1.991 1.00 0.00 H +HETATM 86 O22 SPM A 2 0.645 2.976 -0.155 1.00 0.00 O +HETATM 87 H22 SPM A 2 0.657 3.853 0.282 1.00 0.00 H +TER 88 SPM A 2 +HETATM 89 C116 SA B 1 -0.078 7.188 0.857 1.00 0.00 C +HETATM 90 H16R SA B 1 -0.699 7.811 1.501 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.758 6.580 0.290 1.00 0.00 H +HETATM 92 H16T SA B 1 0.440 7.849 0.117 1.00 0.00 H +HETATM 93 C115 SA B 1 0.932 6.264 1.598 1.00 0.00 C +HETATM 94 H15R SA B 1 1.685 6.860 2.100 1.00 0.00 H +HETATM 95 H15S SA B 1 1.451 5.706 0.826 1.00 0.00 H +HETATM 96 C114 SA B 1 0.268 5.442 2.707 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.644 4.929 2.202 1.00 0.00 H +HETATM 98 H14S SA B 1 0.001 6.141 3.464 1.00 0.00 H +HETATM 99 C113 SA B 1 1.240 4.271 3.209 1.00 0.00 C +HETATM 100 H13R SA B 1 2.031 4.906 3.589 1.00 0.00 H +HETATM 101 H13S SA B 1 1.571 3.640 2.430 1.00 0.00 H +HETATM 102 C112 SA B 1 0.730 3.405 4.399 1.00 0.00 C +HETATM 103 H12R SA B 1 0.444 4.069 5.150 1.00 0.00 H +HETATM 104 H12S SA B 1 1.572 2.817 4.727 1.00 0.00 H +HETATM 105 C111 SA B 1 -0.502 2.513 4.115 1.00 0.00 C +HETATM 106 H11R SA B 1 -0.274 1.724 3.418 1.00 0.00 H +HETATM 107 H11S SA B 1 -1.266 3.203 3.688 1.00 0.00 H +HETATM 108 C110 SA B 1 -1.012 1.741 5.386 1.00 0.00 C +HETATM 109 H10R SA B 1 -1.409 2.502 5.988 1.00 0.00 H +HETATM 110 H10S SA B 1 -0.129 1.153 5.804 1.00 0.00 H +HETATM 111 C19 SA B 1 -2.270 0.873 5.052 1.00 0.00 C +HETATM 112 H9R SA B 1 -2.271 0.083 5.840 1.00 0.00 H +HETATM 113 H9S SA B 1 -2.235 0.298 4.127 1.00 0.00 H +HETATM 114 C18 SA B 1 -3.577 1.664 5.268 1.00 0.00 C +HETATM 115 H8R SA B 1 -3.421 2.329 6.172 1.00 0.00 H +HETATM 116 H8S SA B 1 -4.294 0.827 5.462 1.00 0.00 H +HETATM 117 C17 SA B 1 -4.039 2.645 4.127 1.00 0.00 C +HETATM 118 H7R SA B 1 -3.391 3.433 4.068 1.00 0.00 H +HETATM 119 H7S SA B 1 -4.979 3.130 4.481 1.00 0.00 H +HETATM 120 C16 SA B 1 -4.111 2.012 2.727 1.00 0.00 C +HETATM 121 H6R SA B 1 -4.868 1.260 2.778 1.00 0.00 H +HETATM 122 H6S SA B 1 -3.154 1.488 2.504 1.00 0.00 H +HETATM 123 C15 SA B 1 -4.302 2.916 1.524 1.00 0.00 C +HETATM 124 H5R SA B 1 -5.217 3.596 1.653 1.00 0.00 H +HETATM 125 H5S SA B 1 -4.528 2.340 0.588 1.00 0.00 H +HETATM 126 C14 SA B 1 -3.165 3.922 1.244 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.709 4.382 2.113 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.534 4.706 0.611 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.988 3.225 0.658 1.00 0.00 C +HETATM 130 H3R SA B 1 -1.465 2.471 1.285 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.561 3.493 -0.550 1.00 0.00 C +HETATM 132 H2R SA B 1 -2.123 4.319 -1.045 1.00 0.00 H +TER 133 SA B 1 +HETATM 134 C116 DHA C 1 -0.826 -4.447 -2.319 1.00 0.00 C +HETATM 135 H16R DHA C 1 -0.204 -3.592 -2.094 1.00 0.00 H +HETATM 136 C115 DHA C 1 -0.480 -5.110 -3.676 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.048 -4.416 -4.358 1.00 0.00 H +HETATM 138 H15S DHA C 1 -1.366 -5.439 -4.276 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.546 -6.221 -3.583 1.00 0.00 C +HETATM 140 H14R DHA C 1 0.028 -7.249 -3.494 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.841 -6.016 -3.373 1.00 0.00 C +HETATM 142 H13R DHA C 1 2.442 -6.949 -3.276 1.00 0.00 H +HETATM 143 C112 DHA C 1 2.626 -4.702 -3.473 1.00 0.00 C +HETATM 144 H12R DHA C 1 3.583 -5.031 -3.163 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.394 -3.960 -2.671 1.00 0.00 H +HETATM 146 C111 DHA C 1 2.554 -4.021 -4.882 1.00 0.00 C +HETATM 147 H11R DHA C 1 2.559 -4.615 -5.710 1.00 0.00 H +HETATM 148 C110 DHA C 1 2.561 -2.690 -5.095 1.00 0.00 C +HETATM 149 H10R DHA C 1 2.570 -2.304 -6.080 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.649 -1.619 -4.064 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.876 -1.849 -3.350 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.425 -0.730 -4.469 1.00 0.00 H +HETATM 153 C18 DHA C 1 4.017 -1.662 -3.412 1.00 0.00 C +HETATM 154 H8R DHA C 1 4.067 -2.509 -2.737 1.00 0.00 H +HETATM 155 C17 DHA C 1 5.037 -0.777 -3.498 1.00 0.00 C +HETATM 156 H7R DHA C 1 5.946 -0.900 -2.933 1.00 0.00 H +HETATM 157 C16 DHA C 1 4.987 0.491 -4.290 1.00 0.00 C +HETATM 158 H6R DHA C 1 4.150 0.333 -5.012 1.00 0.00 H +HETATM 159 H6S DHA C 1 5.939 0.677 -4.759 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.831 1.678 -3.379 1.00 0.00 C +HETATM 161 H5R DHA C 1 5.651 2.013 -2.749 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.761 2.467 -3.460 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.983 2.169 -4.161 1.00 0.00 H +HETATM 164 C13 DHA C 1 3.507 3.741 -2.701 1.00 0.00 C +HETATM 165 H3R DHA C 1 2.418 3.829 -2.443 1.00 0.00 H +HETATM 166 H3S DHA C 1 3.789 4.638 -3.235 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.286 3.786 -1.391 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.148 4.770 -0.926 1.00 0.00 H +HETATM 169 H2S DHA C 1 5.306 3.503 -1.516 1.00 0.00 H +HETATM 170 C117 DHA C 1 -1.840 -4.803 -1.512 1.00 0.00 C +HETATM 171 H17R DHA C 1 -1.868 -4.211 -0.606 1.00 0.00 H +HETATM 172 C118 DHA C 1 -2.916 -5.838 -1.741 1.00 0.00 C +HETATM 173 H18R DHA C 1 -2.427 -6.572 -2.324 1.00 0.00 H +HETATM 174 H18S DHA C 1 -3.417 -6.242 -0.899 1.00 0.00 H +HETATM 175 C119 DHA C 1 -3.968 -5.136 -2.584 1.00 0.00 C +HETATM 176 H19R DHA C 1 -4.464 -4.367 -2.065 1.00 0.00 H +HETATM 177 C120 DHA C 1 -4.432 -5.421 -3.820 1.00 0.00 C +HETATM 178 H20R DHA C 1 -5.305 -4.894 -4.245 1.00 0.00 H +HETATM 179 C121 DHA C 1 -4.026 -6.569 -4.672 1.00 0.00 C +HETATM 180 H21R DHA C 1 -3.552 -6.236 -5.587 1.00 0.00 H +HETATM 181 H21S DHA C 1 -3.430 -7.269 -4.120 1.00 0.00 H +HETATM 182 C122 DHA C 1 -5.239 -7.318 -5.153 1.00 0.00 C +HETATM 183 H22R DHA C 1 -6.024 -7.360 -4.401 1.00 0.00 H +HETATM 184 H22S DHA C 1 -4.977 -8.334 -5.452 1.00 0.00 H +HETATM 185 H22T DHA C 1 -5.682 -6.939 -6.100 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.515 0.418 0.453 1.00 0.00 C +HETATM 187 HX SPM C 2 2.833 -0.233 -0.040 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.863 -0.301 0.628 1.00 0.00 C +HETATM 189 HA SPM C 2 5.764 0.450 0.570 1.00 0.00 H +HETATM 190 HB SPM C 2 4.973 -0.772 1.649 1.00 0.00 H +HETATM 191 O31 SPM C 2 5.076 -1.384 -0.340 1.00 0.00 O +HETATM 192 P31 SPM C 2 4.533 -2.825 -0.002 1.00 0.00 P +HETATM 193 O32 SPM C 2 3.056 -2.995 -0.549 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.912 -3.091 0.269 1.00 0.00 C +HETATM 195 H1A SPM C 2 1.068 -2.477 -0.184 1.00 0.00 H +HETATM 196 H1B SPM C 2 2.029 -2.722 1.270 1.00 0.00 H +HETATM 197 C32 SPM C 2 1.420 -4.532 0.011 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.570 -4.778 -1.033 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.390 -4.670 0.251 1.00 0.00 H +HETATM 200 N31 SPM C 2 2.113 -5.607 0.679 1.00 0.00 N +HETATM 201 C33 SPM C 2 3.318 -6.077 -0.084 1.00 0.00 C +HETATM 202 H3A SPM C 2 3.088 -6.086 -1.131 1.00 0.00 H +HETATM 203 H3B SPM C 2 4.162 -5.404 0.107 1.00 0.00 H +HETATM 204 H3C SPM C 2 3.510 -7.092 0.315 1.00 0.00 H +HETATM 205 C34 SPM C 2 2.250 -5.329 2.104 1.00 0.00 C +HETATM 206 H4A SPM C 2 2.800 -6.125 2.699 1.00 0.00 H +HETATM 207 H4B SPM C 2 2.782 -4.416 2.266 1.00 0.00 H +HETATM 208 H4C SPM C 2 1.210 -5.193 2.467 1.00 0.00 H +HETATM 209 C35 SPM C 2 1.147 -6.758 0.691 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.551 -7.361 1.527 1.00 0.00 H +HETATM 211 H5B SPM C 2 0.114 -6.326 0.949 1.00 0.00 H +HETATM 212 H5C SPM C 2 1.156 -7.229 -0.291 1.00 0.00 H +HETATM 213 O33 SPM C 2 4.392 -3.073 1.460 1.00 0.00 O +HETATM 214 O34 SPM C 2 5.242 -3.780 -0.800 1.00 0.00 O +HETATM 215 N11 SPM C 2 3.663 1.502 -0.552 1.00 0.00 N +HETATM 216 H11 SPM C 2 3.797 1.120 -1.479 1.00 0.00 H +HETATM 217 C11 SPM C 2 3.698 2.852 -0.351 1.00 0.00 C +HETATM 218 O12 SPM C 2 3.371 3.284 0.714 1.00 0.00 O +HETATM 219 C1 SPM C 2 2.857 0.727 1.826 1.00 0.00 C +HETATM 220 HR SPM C 2 3.480 1.409 2.398 1.00 0.00 H +HETATM 221 O22 SPM C 2 1.568 1.272 1.730 1.00 0.00 O +HETATM 222 H22 SPM C 2 1.751 2.168 1.381 1.00 0.00 H +TER 223 SPM C 2 +HETATM 224 C116 SA D 1 6.661 6.183 1.793 1.00 0.00 C +HETATM 225 H16R SA D 1 7.085 6.851 2.566 1.00 0.00 H +HETATM 226 H16S SA D 1 5.612 6.459 1.524 1.00 0.00 H +HETATM 227 H16T SA D 1 7.358 6.097 0.878 1.00 0.00 H +HETATM 228 C115 SA D 1 6.817 4.783 2.277 1.00 0.00 C +HETATM 229 H15R SA D 1 7.757 4.666 2.716 1.00 0.00 H +HETATM 230 H15S SA D 1 6.795 4.151 1.348 1.00 0.00 H +HETATM 231 C114 SA D 1 5.682 4.401 3.313 1.00 0.00 C +HETATM 232 H14R SA D 1 4.658 4.486 2.843 1.00 0.00 H +HETATM 233 H14S SA D 1 5.685 5.129 4.191 1.00 0.00 H +HETATM 234 C113 SA D 1 5.821 2.936 3.715 1.00 0.00 C +HETATM 235 H13R SA D 1 6.728 2.673 4.243 1.00 0.00 H +HETATM 236 H13S SA D 1 5.775 2.435 2.824 1.00 0.00 H +HETATM 237 C112 SA D 1 4.611 2.508 4.557 1.00 0.00 C +HETATM 238 H12R SA D 1 3.687 2.908 4.196 1.00 0.00 H +HETATM 239 H12S SA D 1 4.799 3.044 5.464 1.00 0.00 H +HETATM 240 C111 SA D 1 4.395 1.043 4.878 1.00 0.00 C +HETATM 241 H11R SA D 1 4.722 0.544 4.036 1.00 0.00 H +HETATM 242 H11S SA D 1 3.342 0.867 5.029 1.00 0.00 H +HETATM 243 C110 SA D 1 5.174 0.529 6.065 1.00 0.00 C +HETATM 244 H10R SA D 1 4.567 0.487 7.016 1.00 0.00 H +HETATM 245 H10S SA D 1 5.898 1.312 6.282 1.00 0.00 H +HETATM 246 C19 SA D 1 5.775 -0.899 5.994 1.00 0.00 C +HETATM 247 H9R SA D 1 6.443 -1.000 6.834 1.00 0.00 H +HETATM 248 H9S SA D 1 6.403 -1.010 5.134 1.00 0.00 H +HETATM 249 C18 SA D 1 4.774 -2.038 5.977 1.00 0.00 C +HETATM 250 H8R SA D 1 5.346 -2.941 5.770 1.00 0.00 H +HETATM 251 H8S SA D 1 4.165 -1.978 5.047 1.00 0.00 H +HETATM 252 C17 SA D 1 3.733 -2.207 7.065 1.00 0.00 C +HETATM 253 H7R SA D 1 3.509 -1.191 7.440 1.00 0.00 H +HETATM 254 H7S SA D 1 4.187 -2.747 7.819 1.00 0.00 H +HETATM 255 C16 SA D 1 2.476 -2.944 6.630 1.00 0.00 C +HETATM 256 H6R SA D 1 1.929 -3.241 7.441 1.00 0.00 H +HETATM 257 H6S SA D 1 2.745 -3.886 6.032 1.00 0.00 H +HETATM 258 C15 SA D 1 1.537 -2.012 5.857 1.00 0.00 C +HETATM 259 H5R SA D 1 0.561 -2.421 6.237 1.00 0.00 H +HETATM 260 H5S SA D 1 1.651 -1.037 6.293 1.00 0.00 H +HETATM 261 C14 SA D 1 1.620 -2.123 4.321 1.00 0.00 C +HETATM 262 H4R SA D 1 2.394 -2.961 4.065 1.00 0.00 H +HETATM 263 H4S SA D 1 0.629 -2.414 3.963 1.00 0.00 H +HETATM 264 C13 SA D 1 1.878 -0.750 3.718 1.00 0.00 C +HETATM 265 H3R SA D 1 1.327 0.120 4.094 1.00 0.00 H +HETATM 266 C12 SA D 1 2.677 -0.555 2.640 1.00 0.00 C +HETATM 267 H2R SA D 1 3.025 -1.444 2.177 1.00 0.00 H +TER 268 SA D 1 +ENDMDL +CONECT 1 2 3 4 38 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 5 6 +CONECT 5 4 +CONECT 6 4 7 8 +CONECT 7 6 +CONECT 8 6 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 +CONECT 12 11 +CONECT 13 11 14 15 +CONECT 14 13 +CONECT 15 13 16 17 18 +CONECT 16 15 +CONECT 17 15 +CONECT 18 15 19 20 +CONECT 19 18 +CONECT 20 18 21 22 +CONECT 21 20 +CONECT 22 20 23 24 25 +CONECT 23 22 +CONECT 24 22 +CONECT 25 22 26 27 +CONECT 26 25 +CONECT 27 25 28 29 +CONECT 28 27 +CONECT 29 27 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 82 +CONECT 36 35 +CONECT 37 35 +CONECT 38 1 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 +CONECT 51 52 53 80 84 +CONECT 52 51 +CONECT 53 51 54 55 56 +CONECT 54 53 +CONECT 55 53 +CONECT 56 53 57 +CONECT 57 56 58 78 79 +CONECT 58 57 59 +CONECT 59 58 60 61 62 +CONECT 60 59 +CONECT 61 59 +CONECT 62 59 63 64 65 +CONECT 63 62 +CONECT 64 62 +CONECT 65 62 66 70 74 +CONECT 66 65 67 68 69 +CONECT 67 66 +CONECT 68 66 +CONECT 69 66 +CONECT 70 65 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 70 +CONECT 74 65 75 76 77 +CONECT 75 74 +CONECT 76 74 +CONECT 77 74 +CONECT 78 57 +CONECT 79 57 +CONECT 80 51 81 82 +CONECT 81 80 +CONECT 82 35 80 83 +CONECT 83 82 +CONECT 84 51 85 86 131 +CONECT 85 84 +CONECT 86 84 87 +CONECT 87 86 +CONECT 89 90 91 92 93 +CONECT 90 89 +CONECT 91 89 +CONECT 92 89 +CONECT 93 89 94 95 96 +CONECT 94 93 +CONECT 95 93 +CONECT 96 93 97 98 99 +CONECT 97 96 +CONECT 98 96 +CONECT 99 96 100 101 102 +CONECT 100 99 +CONECT 101 99 +CONECT 102 99 103 104 105 +CONECT 103 102 +CONECT 104 102 +CONECT 105 102 106 107 108 +CONECT 106 105 +CONECT 107 105 +CONECT 108 105 109 110 111 +CONECT 109 108 +CONECT 110 108 +CONECT 111 108 112 113 114 +CONECT 112 111 +CONECT 113 111 +CONECT 114 111 115 116 117 +CONECT 115 114 +CONECT 116 114 +CONECT 117 114 118 119 120 +CONECT 118 117 +CONECT 119 117 +CONECT 120 117 121 122 123 +CONECT 121 120 +CONECT 122 120 +CONECT 123 120 124 125 126 +CONECT 124 123 +CONECT 125 123 +CONECT 126 123 127 128 129 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 130 131 +CONECT 130 129 +CONECT 131 84 129 132 +CONECT 132 131 +CONECT 134 135 136 170 +CONECT 135 134 +CONECT 136 134 137 138 139 +CONECT 137 136 +CONECT 138 136 +CONECT 139 136 140 141 +CONECT 140 139 +CONECT 141 139 142 143 +CONECT 142 141 +CONECT 143 141 144 145 146 +CONECT 144 143 +CONECT 145 143 +CONECT 146 143 147 148 +CONECT 147 146 +CONECT 148 146 149 150 +CONECT 149 148 +CONECT 150 148 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 +CONECT 154 153 +CONECT 155 153 156 157 +CONECT 156 155 +CONECT 157 155 158 159 160 +CONECT 158 157 +CONECT 159 157 +CONECT 160 157 161 162 +CONECT 161 160 +CONECT 162 160 163 164 +CONECT 163 162 +CONECT 164 162 165 166 167 +CONECT 165 164 +CONECT 166 164 +CONECT 167 164 168 169 217 +CONECT 168 167 +CONECT 169 167 +CONECT 170 134 171 172 +CONECT 171 170 +CONECT 172 170 173 174 175 +CONECT 173 172 +CONECT 174 172 +CONECT 175 172 176 177 +CONECT 176 175 +CONECT 177 175 178 179 +CONECT 178 177 +CONECT 179 177 180 181 182 +CONECT 180 179 +CONECT 181 179 +CONECT 182 179 183 184 185 +CONECT 183 182 +CONECT 184 182 +CONECT 185 182 +CONECT 186 187 188 215 219 +CONECT 187 186 +CONECT 188 186 189 190 191 +CONECT 189 188 +CONECT 190 188 +CONECT 191 188 192 +CONECT 192 191 193 213 214 +CONECT 193 192 194 +CONECT 194 193 195 196 197 +CONECT 195 194 +CONECT 196 194 +CONECT 197 194 198 199 200 +CONECT 198 197 +CONECT 199 197 +CONECT 200 197 201 205 209 +CONECT 201 200 202 203 204 +CONECT 202 201 +CONECT 203 201 +CONECT 204 201 +CONECT 205 200 206 207 208 +CONECT 206 205 +CONECT 207 205 +CONECT 208 205 +CONECT 209 200 210 211 212 +CONECT 210 209 +CONECT 211 209 +CONECT 212 209 +CONECT 213 192 +CONECT 214 192 +CONECT 215 186 216 217 +CONECT 216 215 +CONECT 217 167 215 218 +CONECT 218 217 +CONECT 219 186 220 221 266 +CONECT 220 219 +CONECT 221 219 222 +CONECT 222 221 +CONECT 224 225 226 227 228 +CONECT 225 224 +CONECT 226 224 +CONECT 227 224 +CONECT 228 224 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 231 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 247 248 249 +CONECT 247 246 +CONECT 248 246 +CONECT 249 246 250 251 252 +CONECT 250 249 +CONECT 251 249 +CONECT 252 249 253 254 255 +CONECT 253 252 +CONECT 254 252 +CONECT 255 252 256 257 258 +CONECT 256 255 +CONECT 257 255 +CONECT 258 255 259 260 261 +CONECT 259 258 +CONECT 260 258 +CONECT 261 258 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 +CONECT 265 264 +CONECT 266 219 264 267 +CONECT 267 266 +END diff --git a/amber/test/cases/lipid.06/test.0.leap b/amber/test/cases/lipid.06/test.0.leap new file mode 100644 index 00000000..15c2f7cc --- /dev/null +++ b/amber/test/cases/lipid.06/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.lipid21 +chain_1 = sequence { LAL PGR MY } +chain_2 = sequence { PA PGS ST } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.06/test.json b/amber/test/cases/lipid.06/test.json new file mode 100644 index 00000000..662ce997 --- /dev/null +++ b/amber/test/cases/lipid.06/test.json @@ -0,0 +1,10 @@ +[ + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/lipid.06/test.pdb b/amber/test/cases/lipid.06/test.pdb new file mode 100644 index 00000000..26fcc211 --- /dev/null +++ b/amber/test/cases/lipid.06/test.pdb @@ -0,0 +1,1431 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 H12T LAL A 1 1.943 2.380 5.991 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.848 1.826 5.958 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.046 0.983 6.630 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.730 1.954 6.243 1.00 0.00 H +HETATM 5 C111 LAL A 1 3.064 1.286 4.557 1.00 0.00 C +HETATM 6 H11R LAL A 1 4.270 1.071 4.376 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.687 1.839 3.615 1.00 0.00 H +HETATM 8 C110 LAL A 1 2.634 -0.184 4.767 1.00 0.00 C +HETATM 9 H10R LAL A 1 2.547 -0.769 5.636 1.00 0.00 H +HETATM 10 H10S LAL A 1 3.457 -0.885 4.766 1.00 0.00 H +HETATM 11 C19 LAL A 1 1.934 -0.940 3.670 1.00 0.00 C +HETATM 12 H9R LAL A 1 2.482 -0.839 2.645 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.996 -0.471 3.392 1.00 0.00 H +HETATM 14 C18 LAL A 1 1.653 -2.406 3.827 1.00 0.00 C +HETATM 15 H8R LAL A 1 1.194 -2.456 4.711 1.00 0.00 H +HETATM 16 H8S LAL A 1 2.652 -2.894 4.067 1.00 0.00 H +HETATM 17 C17 LAL A 1 0.695 -3.006 2.680 1.00 0.00 C +HETATM 18 H7R LAL A 1 1.437 -2.859 2.007 1.00 0.00 H +HETATM 19 H7S LAL A 1 -0.209 -2.276 2.711 1.00 0.00 H +HETATM 20 C16 LAL A 1 0.383 -4.431 2.717 1.00 0.00 C +HETATM 21 H6R LAL A 1 0.325 -4.843 3.729 1.00 0.00 H +HETATM 22 H6S LAL A 1 1.104 -5.376 2.481 1.00 0.00 H +HETATM 23 C15 LAL A 1 -0.862 -4.887 1.966 1.00 0.00 C +HETATM 24 H5R LAL A 1 -1.471 -4.397 2.817 1.00 0.00 H +HETATM 25 H5S LAL A 1 -0.898 -5.974 1.875 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.820 -4.366 0.398 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.438 -5.294 -0.171 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.376 -3.347 0.178 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.175 -4.164 -0.204 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.665 -5.123 0.279 1.00 0.00 H +HETATM 31 H3S LAL A 1 -2.190 -4.508 -1.366 1.00 0.00 H +HETATM 32 C12 LAL A 1 -3.182 -3.086 0.312 1.00 0.00 C +HETATM 33 H2R LAL A 1 -3.315 -2.802 1.272 1.00 0.00 H +HETATM 34 H2S LAL A 1 -4.218 -3.102 0.107 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.532 -1.804 0.154 1.00 0.00 C +HETATM 36 O12 PGR A 2 -1.655 -1.687 -0.620 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.008 -0.844 0.992 1.00 0.00 O +HETATM 38 C1 PGR A 2 -2.735 0.560 0.395 1.00 0.00 C +HETATM 39 HR PGR A 2 -2.780 0.773 -0.818 1.00 0.00 H +HETATM 40 HS PGR A 2 -1.842 0.769 1.028 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.800 1.598 0.886 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.518 1.935 1.918 1.00 0.00 H +HETATM 43 C3 PGR A 2 -5.213 1.100 0.419 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.957 1.959 -0.003 1.00 0.00 H +HETATM 45 HB PGR A 2 -5.637 0.852 1.354 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.314 -0.036 -0.412 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.735 -0.719 -0.603 1.00 0.00 P +HETATM 48 O32 PGR A 2 -7.240 -0.956 0.906 1.00 0.00 O +HETATM 49 C31 PGR A 2 -6.535 -1.800 1.886 1.00 0.00 C +HETATM 50 H1A PGR A 2 -6.708 -1.236 2.825 1.00 0.00 H +HETATM 51 H1B PGR A 2 -5.394 -2.086 1.746 1.00 0.00 H +HETATM 52 C32 PGR A 2 -7.041 -3.247 2.081 1.00 0.00 C +HETATM 53 H2A PGR A 2 -7.968 -3.337 2.255 1.00 0.00 H +HETATM 54 O35 PGR A 2 -6.086 -3.735 3.107 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.905 -4.574 2.753 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.776 -4.161 0.811 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.411 -3.641 0.013 1.00 0.00 H +HETATM 58 H3B PGR A 2 -5.979 -4.128 0.127 1.00 0.00 H +HETATM 59 O33 PGR A 2 -6.596 -2.005 -1.191 1.00 0.00 O +HETATM 60 O34 PGR A 2 -7.713 0.108 -1.204 1.00 0.00 O +HETATM 61 O21 PGR A 2 -3.260 2.876 0.476 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.521 4.068 1.023 1.00 0.00 C +HETATM 63 O22 PGR A 2 -4.362 4.083 1.840 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.716 -5.507 1.002 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.620 -6.011 0.115 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.452 -5.158 6.510 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.354 -5.651 6.298 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.287 -5.813 6.930 1.00 0.00 H +HETATM 69 H14S MY A 3 -2.427 -6.592 5.923 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.045 -4.486 5.581 1.00 0.00 C +HETATM 71 H13R MY A 3 -3.984 -4.280 6.156 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.272 -4.430 4.508 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.203 -3.161 5.968 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.009 -2.868 5.687 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.320 -3.253 7.072 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.802 -1.843 5.406 1.00 0.00 C +HETATM 77 H11R MY A 3 -4.026 -1.712 5.527 1.00 0.00 H +HETATM 78 H11S MY A 3 -2.787 -2.268 4.244 1.00 0.00 H +HETATM 79 C110 MY A 3 -1.933 -0.548 5.552 1.00 0.00 C +HETATM 80 H10R MY A 3 -0.843 -0.696 5.423 1.00 0.00 H +HETATM 81 H10S MY A 3 -2.187 -0.378 6.716 1.00 0.00 H +HETATM 82 C19 MY A 3 -2.306 0.653 4.683 1.00 0.00 C +HETATM 83 H9R MY A 3 -3.340 1.079 4.607 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.461 0.086 3.814 1.00 0.00 H +HETATM 85 C18 MY A 3 -1.294 1.645 4.888 1.00 0.00 C +HETATM 86 H8R MY A 3 -0.173 1.342 4.599 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.270 1.789 5.979 1.00 0.00 H +HETATM 88 C17 MY A 3 -1.341 2.819 3.882 1.00 0.00 C +HETATM 89 H7R MY A 3 -2.504 3.126 3.938 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.339 2.482 2.832 1.00 0.00 H +HETATM 91 C16 MY A 3 -0.481 4.029 4.312 1.00 0.00 C +HETATM 92 H6R MY A 3 0.467 3.753 4.804 1.00 0.00 H +HETATM 93 H6S MY A 3 -1.067 4.755 5.006 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.382 4.959 3.080 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.138 4.329 2.350 1.00 0.00 H +HETATM 96 H5S MY A 3 0.286 5.935 2.992 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.782 5.615 3.011 1.00 0.00 C +HETATM 98 H4R MY A 3 -1.888 6.719 3.512 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.756 5.183 3.255 1.00 0.00 H +HETATM 100 C13 MY A 3 -2.207 6.287 1.608 1.00 0.00 C +HETATM 101 H3R MY A 3 -1.394 6.831 1.300 1.00 0.00 H +HETATM 102 H3S MY A 3 -2.861 7.060 1.626 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.699 5.222 0.419 1.00 0.00 C +HETATM 104 H2R MY A 3 -2.761 5.550 -0.575 1.00 0.00 H +HETATM 105 H2S MY A 3 -1.727 4.715 0.253 1.00 0.00 H +TER 106 MY A 3 +HETATM 107 C116 PA B 1 0.213 5.487 -3.716 1.00 0.00 C +HETATM 108 H16R PA B 1 0.382 5.989 -4.863 1.00 0.00 H +HETATM 109 H16S PA B 1 0.713 4.623 -3.248 1.00 0.00 H +HETATM 110 H16T PA B 1 0.702 6.231 -3.093 1.00 0.00 H +HETATM 111 C115 PA B 1 -1.283 5.451 -3.068 1.00 0.00 C +HETATM 112 H15R PA B 1 -1.679 6.557 -2.978 1.00 0.00 H +HETATM 113 H15S PA B 1 -1.228 5.695 -1.888 1.00 0.00 H +HETATM 114 C114 PA B 1 -2.404 4.441 -3.715 1.00 0.00 C +HETATM 115 H14R PA B 1 -2.710 3.799 -2.835 1.00 0.00 H +HETATM 116 H14S PA B 1 -1.675 3.968 -4.519 1.00 0.00 H +HETATM 117 C113 PA B 1 -3.776 4.912 -4.257 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.458 4.763 -5.258 1.00 0.00 H +HETATM 119 H13S PA B 1 -3.703 5.882 -4.306 1.00 0.00 H +HETATM 120 C112 PA B 1 -4.824 4.199 -3.402 1.00 0.00 C +HETATM 121 H12R PA B 1 -5.764 4.572 -3.900 1.00 0.00 H +HETATM 122 H12S PA B 1 -4.659 4.347 -2.233 1.00 0.00 H +HETATM 123 C111 PA B 1 -5.346 2.820 -3.842 1.00 0.00 C +HETATM 124 H11R PA B 1 -5.144 2.375 -4.795 1.00 0.00 H +HETATM 125 H11S PA B 1 -6.229 2.640 -3.076 1.00 0.00 H +HETATM 126 C110 PA B 1 -4.259 1.730 -3.726 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.506 1.942 -2.925 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.478 1.603 -4.553 1.00 0.00 H +HETATM 129 C19 PA B 1 -4.768 0.212 -3.830 1.00 0.00 C +HETATM 130 H9R PA B 1 -5.515 0.079 -4.608 1.00 0.00 H +HETATM 131 H9S PA B 1 -5.198 0.221 -2.825 1.00 0.00 H +HETATM 132 C18 PA B 1 -3.689 -0.799 -3.860 1.00 0.00 C +HETATM 133 H8R PA B 1 -4.039 -1.944 -3.887 1.00 0.00 H +HETATM 134 H8S PA B 1 -3.099 -0.743 -2.701 1.00 0.00 H +HETATM 135 C17 PA B 1 -2.554 -0.798 -4.899 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.990 0.022 -5.292 1.00 0.00 H +HETATM 137 H7S PA B 1 -2.891 -0.854 -6.047 1.00 0.00 H +HETATM 138 C16 PA B 1 -1.810 -2.104 -4.887 1.00 0.00 C +HETATM 139 H6R PA B 1 -1.938 -2.410 -5.790 1.00 0.00 H +HETATM 140 H6S PA B 1 -2.279 -2.740 -4.267 1.00 0.00 H +HETATM 141 C15 PA B 1 -0.152 -1.694 -5.085 1.00 0.00 C +HETATM 142 H5R PA B 1 0.360 -2.778 -5.086 1.00 0.00 H +HETATM 143 H5S PA B 1 0.094 -1.061 -4.064 1.00 0.00 H +HETATM 144 C14 PA B 1 0.338 -0.962 -6.420 1.00 0.00 C +HETATM 145 H4R PA B 1 -0.328 -0.126 -6.528 1.00 0.00 H +HETATM 146 H4S PA B 1 0.159 -1.665 -7.299 1.00 0.00 H +HETATM 147 C13 PA B 1 1.667 -0.283 -6.460 1.00 0.00 C +HETATM 148 H3R PA B 1 2.092 -0.234 -7.413 1.00 0.00 H +HETATM 149 H3S PA B 1 2.269 -0.991 -6.270 1.00 0.00 H +HETATM 150 C12 PA B 1 1.868 0.730 -5.333 1.00 0.00 C +HETATM 151 H2R PA B 1 1.136 1.475 -5.446 1.00 0.00 H +HETATM 152 H2S PA B 1 1.393 0.712 -4.054 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.110 1.718 -5.519 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.081 1.496 -5.897 1.00 0.00 O +HETATM 155 O11 PGS B 2 2.871 3.067 -5.142 1.00 0.00 O +HETATM 156 C1 PGS B 2 4.141 3.558 -4.198 1.00 0.00 C +HETATM 157 HR PGS B 2 5.166 3.336 -4.260 1.00 0.00 H +HETATM 158 HS PGS B 2 3.999 4.599 -4.024 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.695 3.009 -2.773 1.00 0.00 C +HETATM 160 HX PGS B 2 2.716 3.262 -2.378 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.364 3.683 -1.507 1.00 0.00 C +HETATM 162 HA PGS B 2 4.768 3.018 -0.775 1.00 0.00 H +HETATM 163 HB PGS B 2 5.347 4.123 -2.060 1.00 0.00 H +HETATM 164 O31 PGS B 2 3.545 4.740 -0.994 1.00 0.00 O +HETATM 165 P31 PGS B 2 2.744 4.725 0.307 1.00 0.00 P +HETATM 166 O32 PGS B 2 1.727 3.524 -0.054 1.00 0.00 O +HETATM 167 C31 PGS B 2 1.679 2.119 0.497 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.641 2.144 1.574 1.00 0.00 H +HETATM 169 H1B PGS B 2 2.917 1.956 0.355 1.00 0.00 H +HETATM 170 C32 PGS B 2 1.027 0.930 -0.464 1.00 0.00 C +HETATM 171 H2A PGS B 2 0.359 0.708 0.273 1.00 0.00 H +HETATM 172 O35 PGS B 2 2.034 -0.004 -0.721 1.00 0.00 O +HETATM 173 HO5A PGS B 2 1.053 -0.599 -0.247 1.00 0.00 H +HETATM 174 C33 PGS B 2 0.002 1.567 -1.466 1.00 0.00 C +HETATM 175 H3A PGS B 2 -0.652 2.167 -1.233 1.00 0.00 H +HETATM 176 H3B PGS B 2 0.713 2.045 -2.136 1.00 0.00 H +HETATM 177 O33 PGS B 2 2.118 5.945 0.431 1.00 0.00 O +HETATM 178 O34 PGS B 2 3.799 4.298 1.181 1.00 0.00 O +HETATM 179 O21 PGS B 2 3.727 1.592 -2.634 1.00 0.00 O +HETATM 180 C21 PGS B 2 4.931 0.994 -2.660 1.00 0.00 C +HETATM 181 O22 PGS B 2 6.026 1.569 -2.938 1.00 0.00 O +HETATM 182 O36 PGS B 2 -0.750 0.645 -2.267 1.00 0.00 O +HETATM 183 HO6A PGS B 2 -0.097 0.527 -2.777 1.00 0.00 H +TER 184 PGS B 2 +HETATM 185 C118 ST C 1 7.399 4.021 1.092 1.00 0.00 C +HETATM 186 H18R ST C 1 7.078 4.219 0.182 1.00 0.00 H +HETATM 187 H18S ST C 1 8.364 4.367 1.027 1.00 0.00 H +HETATM 188 H18T ST C 1 6.845 4.451 1.899 1.00 0.00 H +HETATM 189 C117 ST C 1 7.262 2.538 1.176 1.00 0.00 C +HETATM 190 H17R ST C 1 8.068 2.081 0.708 1.00 0.00 H +HETATM 191 H17S ST C 1 6.256 2.248 0.638 1.00 0.00 H +HETATM 192 C116 ST C 1 6.879 1.709 2.371 1.00 0.00 C +HETATM 193 H16R ST C 1 5.754 1.805 2.629 1.00 0.00 H +HETATM 194 H16S ST C 1 7.669 1.660 3.112 1.00 0.00 H +HETATM 195 C115 ST C 1 6.690 0.131 2.047 1.00 0.00 C +HETATM 196 H15R ST C 1 6.598 -0.529 2.945 1.00 0.00 H +HETATM 197 H15S ST C 1 7.536 -0.634 1.777 1.00 0.00 H +HETATM 198 C114 ST C 1 5.565 -0.177 1.143 1.00 0.00 C +HETATM 199 H14R ST C 1 5.597 -0.522 0.068 1.00 0.00 H +HETATM 200 H14S ST C 1 4.781 0.467 1.331 1.00 0.00 H +HETATM 201 C113 ST C 1 4.932 -1.579 1.444 1.00 0.00 C +HETATM 202 H13R ST C 1 4.493 -1.684 2.529 1.00 0.00 H +HETATM 203 H13S ST C 1 3.859 -1.418 0.885 1.00 0.00 H +HETATM 204 C112 ST C 1 5.883 -2.637 1.044 1.00 0.00 C +HETATM 205 H12R ST C 1 7.075 -2.405 1.297 1.00 0.00 H +HETATM 206 H12S ST C 1 5.695 -2.619 0.114 1.00 0.00 H +HETATM 207 C111 ST C 1 5.456 -4.031 1.258 1.00 0.00 C +HETATM 208 H11R ST C 1 5.470 -4.018 2.359 1.00 0.00 H +HETATM 209 H11S ST C 1 6.183 -5.028 1.218 1.00 0.00 H +HETATM 210 C110 ST C 1 4.046 -4.619 1.145 1.00 0.00 C +HETATM 211 H10R ST C 1 3.343 -3.754 1.639 1.00 0.00 H +HETATM 212 H10S ST C 1 3.986 -5.522 1.948 1.00 0.00 H +HETATM 213 C19 ST C 1 3.677 -4.821 -0.250 1.00 0.00 C +HETATM 214 H9R ST C 1 3.018 -5.757 -0.413 1.00 0.00 H +HETATM 215 H9S ST C 1 4.463 -4.728 -0.980 1.00 0.00 H +HETATM 216 C18 ST C 1 2.657 -3.644 -0.807 1.00 0.00 C +HETATM 217 H8R ST C 1 3.133 -2.454 -0.658 1.00 0.00 H +HETATM 218 H8S ST C 1 1.858 -3.247 -0.179 1.00 0.00 H +HETATM 219 C17 ST C 1 1.801 -3.904 -2.119 1.00 0.00 C +HETATM 220 H7R ST C 1 1.038 -3.024 -2.371 1.00 0.00 H +HETATM 221 H7S ST C 1 0.991 -4.583 -1.824 1.00 0.00 H +HETATM 222 C16 ST C 1 2.658 -4.328 -3.521 1.00 0.00 C +HETATM 223 H6R ST C 1 2.091 -4.943 -4.341 1.00 0.00 H +HETATM 224 H6S ST C 1 3.410 -4.903 -2.973 1.00 0.00 H +HETATM 225 C15 ST C 1 3.320 -3.083 -4.174 1.00 0.00 C +HETATM 226 H5R ST C 1 2.539 -2.258 -3.901 1.00 0.00 H +HETATM 227 H5S ST C 1 3.637 -2.992 -5.187 1.00 0.00 H +HETATM 228 C14 ST C 1 4.708 -2.747 -3.603 1.00 0.00 C +HETATM 229 H4R ST C 1 5.440 -3.406 -4.144 1.00 0.00 H +HETATM 230 H4S ST C 1 4.883 -3.337 -2.683 1.00 0.00 H +HETATM 231 C13 ST C 1 5.364 -1.405 -3.755 1.00 0.00 C +HETATM 232 H3R ST C 1 5.196 -0.960 -4.766 1.00 0.00 H +HETATM 233 H3S ST C 1 6.395 -1.352 -3.734 1.00 0.00 H +HETATM 234 C12 ST C 1 4.693 -0.575 -2.611 1.00 0.00 C +HETATM 235 H2R ST C 1 3.601 -0.722 -2.851 1.00 0.00 H +HETATM 236 H2S ST C 1 4.986 -0.764 -1.575 1.00 0.00 H +TER 237 ST C 1 +ENDMDL +MODEL 2 +HETATM 1 H12T LAL A 1 4.801 1.604 6.936 1.00 0.00 H +HETATM 2 C112 LAL A 1 4.598 1.928 5.946 1.00 0.00 C +HETATM 3 H12R LAL A 1 5.454 1.508 5.314 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.712 3.061 5.776 1.00 0.00 H +HETATM 5 C111 LAL A 1 3.280 1.436 5.282 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.228 1.807 4.217 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.420 1.565 5.951 1.00 0.00 H +HETATM 8 C110 LAL A 1 3.194 -0.041 5.092 1.00 0.00 C +HETATM 9 H10R LAL A 1 3.096 -0.386 6.052 1.00 0.00 H +HETATM 10 H10S LAL A 1 4.109 -0.298 4.614 1.00 0.00 H +HETATM 11 C19 LAL A 1 2.210 -0.399 4.031 1.00 0.00 C +HETATM 12 H9R LAL A 1 2.535 0.036 3.050 1.00 0.00 H +HETATM 13 H9S LAL A 1 1.224 0.079 4.378 1.00 0.00 H +HETATM 14 C18 LAL A 1 2.135 -1.953 4.000 1.00 0.00 C +HETATM 15 H8R LAL A 1 2.137 -2.340 5.150 1.00 0.00 H +HETATM 16 H8S LAL A 1 3.040 -2.318 3.564 1.00 0.00 H +HETATM 17 C17 LAL A 1 0.904 -2.545 3.389 1.00 0.00 C +HETATM 18 H7R LAL A 1 1.074 -2.211 2.358 1.00 0.00 H +HETATM 19 H7S LAL A 1 -0.021 -2.017 3.738 1.00 0.00 H +HETATM 20 C16 LAL A 1 0.767 -4.071 3.184 1.00 0.00 C +HETATM 21 H6R LAL A 1 0.855 -4.567 4.238 1.00 0.00 H +HETATM 22 H6S LAL A 1 1.647 -4.354 2.528 1.00 0.00 H +HETATM 23 C15 LAL A 1 -0.484 -4.645 2.550 1.00 0.00 C +HETATM 24 H5R LAL A 1 -1.215 -4.027 3.088 1.00 0.00 H +HETATM 25 H5S LAL A 1 -0.642 -5.703 2.911 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.717 -4.486 0.939 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.112 -5.191 0.270 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.344 -3.477 0.767 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.158 -4.550 0.312 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.709 -5.187 1.009 1.00 0.00 H +HETATM 31 H3S LAL A 1 -2.305 -4.864 -0.684 1.00 0.00 H +HETATM 32 C12 LAL A 1 -3.004 -3.159 0.450 1.00 0.00 C +HETATM 33 H2R LAL A 1 -3.448 -3.108 1.443 1.00 0.00 H +HETATM 34 H2S LAL A 1 -3.820 -3.293 -0.183 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.351 -1.937 0.123 1.00 0.00 C +HETATM 36 O12 PGR A 2 -1.491 -1.792 -0.746 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.806 -1.016 0.932 1.00 0.00 O +HETATM 38 C1 PGR A 2 -2.621 0.393 0.457 1.00 0.00 C +HETATM 39 HR PGR A 2 -2.773 0.451 -0.536 1.00 0.00 H +HETATM 40 HS PGR A 2 -1.744 0.854 0.752 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.828 1.328 0.968 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.070 1.163 2.077 1.00 0.00 H +HETATM 43 C3 PGR A 2 -5.243 0.958 0.331 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.442 1.727 -0.321 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.015 1.153 1.121 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.441 -0.369 -0.284 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.896 -1.022 -0.164 1.00 0.00 P +HETATM 48 O32 PGR A 2 -6.962 -1.369 1.352 1.00 0.00 O +HETATM 49 C31 PGR A 2 -6.039 -2.217 2.053 1.00 0.00 C +HETATM 50 H1A PGR A 2 -5.787 -1.695 3.007 1.00 0.00 H +HETATM 51 H1B PGR A 2 -5.149 -2.179 1.433 1.00 0.00 H +HETATM 52 C32 PGR A 2 -6.604 -3.571 2.454 1.00 0.00 C +HETATM 53 H2A PGR A 2 -7.681 -3.337 2.834 1.00 0.00 H +HETATM 54 O35 PGR A 2 -5.741 -4.063 3.383 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.669 -5.029 3.280 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.678 -4.583 1.298 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.299 -4.024 0.623 1.00 0.00 H +HETATM 58 H3B PGR A 2 -5.665 -4.564 0.686 1.00 0.00 H +HETATM 59 O33 PGR A 2 -6.837 -2.297 -0.946 1.00 0.00 O +HETATM 60 O34 PGR A 2 -7.903 0.014 -0.509 1.00 0.00 O +HETATM 61 O21 PGR A 2 -3.372 2.724 0.725 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.891 3.756 1.315 1.00 0.00 C +HETATM 63 O22 PGR A 2 -4.731 3.666 2.113 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.988 -5.985 1.619 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -7.101 -6.343 0.666 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.838 -5.784 6.438 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.864 -5.614 6.567 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.329 -5.537 7.555 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.423 -6.610 6.235 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.429 -4.459 5.680 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.488 -4.195 5.836 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.305 -4.597 4.613 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.524 -3.216 5.878 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.462 -3.299 5.844 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.691 -2.662 6.867 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.800 -2.140 4.892 1.00 0.00 C +HETATM 77 H11R MY A 3 -3.936 -1.897 4.777 1.00 0.00 H +HETATM 78 H11S MY A 3 -2.542 -2.531 3.891 1.00 0.00 H +HETATM 79 C110 MY A 3 -2.154 -0.786 5.224 1.00 0.00 C +HETATM 80 H10R MY A 3 -1.190 -0.811 5.848 1.00 0.00 H +HETATM 81 H10S MY A 3 -2.704 -0.298 6.076 1.00 0.00 H +HETATM 82 C19 MY A 3 -2.058 0.224 4.053 1.00 0.00 C +HETATM 83 H9R MY A 3 -3.024 0.347 3.618 1.00 0.00 H +HETATM 84 H9S MY A 3 -1.643 -0.328 3.355 1.00 0.00 H +HETATM 85 C18 MY A 3 -1.247 1.435 4.555 1.00 0.00 C +HETATM 86 H8R MY A 3 -0.355 1.252 5.174 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.834 2.028 5.180 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.791 2.210 3.246 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.606 2.599 2.668 1.00 0.00 H +HETATM 90 H7S MY A 3 -0.069 1.663 2.588 1.00 0.00 H +HETATM 91 C16 MY A 3 0.010 3.421 3.719 1.00 0.00 C +HETATM 92 H6R MY A 3 1.054 3.118 3.567 1.00 0.00 H +HETATM 93 H6S MY A 3 -0.138 3.637 4.739 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.309 4.585 2.731 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.302 4.279 1.647 1.00 0.00 H +HETATM 96 H5S MY A 3 0.311 5.431 2.744 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.691 5.323 3.089 1.00 0.00 C +HETATM 98 H4R MY A 3 -1.622 5.970 3.977 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.363 4.595 3.513 1.00 0.00 H +HETATM 100 C13 MY A 3 -2.678 5.886 2.024 1.00 0.00 C +HETATM 101 H3R MY A 3 -2.234 6.872 1.638 1.00 0.00 H +HETATM 102 H3S MY A 3 -3.601 6.227 2.573 1.00 0.00 H +HETATM 103 C12 MY A 3 -3.053 4.959 0.872 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.618 5.598 0.195 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.112 4.520 0.440 1.00 0.00 H +TER 106 MY A 3 +HETATM 107 C116 PA B 1 -0.289 5.978 -4.660 1.00 0.00 C +HETATM 108 H16R PA B 1 -1.091 6.644 -5.079 1.00 0.00 H +HETATM 109 H16S PA B 1 -0.208 4.997 -5.170 1.00 0.00 H +HETATM 110 H16T PA B 1 0.685 6.496 -4.826 1.00 0.00 H +HETATM 111 C115 PA B 1 -0.505 5.633 -3.259 1.00 0.00 C +HETATM 112 H15R PA B 1 -0.992 6.577 -2.710 1.00 0.00 H +HETATM 113 H15S PA B 1 0.495 5.298 -2.912 1.00 0.00 H +HETATM 114 C114 PA B 1 -1.478 4.430 -3.032 1.00 0.00 C +HETATM 115 H14R PA B 1 -1.394 4.305 -1.961 1.00 0.00 H +HETATM 116 H14S PA B 1 -1.162 3.509 -3.499 1.00 0.00 H +HETATM 117 C113 PA B 1 -2.940 4.813 -3.547 1.00 0.00 C +HETATM 118 H13R PA B 1 -2.939 4.544 -4.566 1.00 0.00 H +HETATM 119 H13S PA B 1 -3.313 5.794 -3.722 1.00 0.00 H +HETATM 120 C112 PA B 1 -4.081 4.369 -2.566 1.00 0.00 C +HETATM 121 H12R PA B 1 -4.630 5.292 -2.581 1.00 0.00 H +HETATM 122 H12S PA B 1 -3.641 4.369 -1.621 1.00 0.00 H +HETATM 123 C111 PA B 1 -4.847 3.095 -3.004 1.00 0.00 C +HETATM 124 H11R PA B 1 -5.295 3.433 -3.949 1.00 0.00 H +HETATM 125 H11S PA B 1 -5.678 2.967 -2.340 1.00 0.00 H +HETATM 126 C110 PA B 1 -4.005 1.842 -3.317 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.279 1.654 -2.541 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.496 1.995 -4.269 1.00 0.00 H +HETATM 129 C19 PA B 1 -4.804 0.649 -3.747 1.00 0.00 C +HETATM 130 H9R PA B 1 -5.565 0.917 -4.586 1.00 0.00 H +HETATM 131 H9S PA B 1 -5.386 0.324 -2.848 1.00 0.00 H +HETATM 132 C18 PA B 1 -3.976 -0.716 -3.952 1.00 0.00 C +HETATM 133 H8R PA B 1 -4.485 -1.463 -4.578 1.00 0.00 H +HETATM 134 H8S PA B 1 -4.060 -1.359 -3.107 1.00 0.00 H +HETATM 135 C17 PA B 1 -2.576 -0.391 -4.680 1.00 0.00 C +HETATM 136 H7R PA B 1 -2.195 0.511 -4.127 1.00 0.00 H +HETATM 137 H7S PA B 1 -2.518 -0.574 -5.707 1.00 0.00 H +HETATM 138 C16 PA B 1 -1.626 -1.473 -4.311 1.00 0.00 C +HETATM 139 H6R PA B 1 -1.714 -2.174 -4.954 1.00 0.00 H +HETATM 140 H6S PA B 1 -1.904 -1.616 -3.253 1.00 0.00 H +HETATM 141 C15 PA B 1 -0.211 -0.809 -4.441 1.00 0.00 C +HETATM 142 H5R PA B 1 0.520 -1.556 -4.094 1.00 0.00 H +HETATM 143 H5S PA B 1 -0.115 0.176 -4.031 1.00 0.00 H +HETATM 144 C14 PA B 1 0.340 -0.700 -5.834 1.00 0.00 C +HETATM 145 H4R PA B 1 -0.297 -0.072 -6.395 1.00 0.00 H +HETATM 146 H4S PA B 1 0.421 -1.689 -6.384 1.00 0.00 H +HETATM 147 C13 PA B 1 1.751 -0.008 -5.944 1.00 0.00 C +HETATM 148 H3R PA B 1 2.137 -0.359 -6.915 1.00 0.00 H +HETATM 149 H3S PA B 1 2.463 -0.445 -5.191 1.00 0.00 H +HETATM 150 C12 PA B 1 1.793 1.482 -5.855 1.00 0.00 C +HETATM 151 H2R PA B 1 1.416 1.811 -6.877 1.00 0.00 H +HETATM 152 H2S PA B 1 1.170 1.865 -4.981 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.172 2.128 -5.774 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.241 1.595 -6.021 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.130 3.315 -5.130 1.00 0.00 O +HETATM 156 C1 PGS B 2 4.111 3.709 -4.242 1.00 0.00 C +HETATM 157 HR PGS B 2 5.127 3.516 -4.665 1.00 0.00 H +HETATM 158 HS PGS B 2 3.968 4.715 -4.251 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.909 3.122 -2.713 1.00 0.00 C +HETATM 160 HX PGS B 2 2.928 3.209 -2.565 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.719 3.941 -1.710 1.00 0.00 C +HETATM 162 HA PGS B 2 5.182 3.331 -0.926 1.00 0.00 H +HETATM 163 HB PGS B 2 5.510 4.435 -2.226 1.00 0.00 H +HETATM 164 O31 PGS B 2 3.659 4.751 -1.107 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.138 4.410 0.443 1.00 0.00 P +HETATM 166 O32 PGS B 2 1.975 3.371 0.205 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.227 1.891 0.262 1.00 0.00 C +HETATM 168 H1A PGS B 2 2.378 1.762 1.425 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.263 1.785 -0.260 1.00 0.00 H +HETATM 170 C32 PGS B 2 1.044 1.202 -0.401 1.00 0.00 C +HETATM 171 H2A PGS B 2 0.370 1.043 0.294 1.00 0.00 H +HETATM 172 O35 PGS B 2 1.502 0.067 -1.193 1.00 0.00 O +HETATM 173 HO5A PGS B 2 0.773 -0.371 -1.463 1.00 0.00 H +HETATM 174 C33 PGS B 2 0.194 2.117 -1.417 1.00 0.00 C +HETATM 175 H3A PGS B 2 -0.054 3.014 -0.959 1.00 0.00 H +HETATM 176 H3B PGS B 2 0.971 2.351 -2.180 1.00 0.00 H +HETATM 177 O33 PGS B 2 2.601 5.706 0.927 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.280 3.582 1.104 1.00 0.00 O +HETATM 179 O21 PGS B 2 4.255 1.711 -2.632 1.00 0.00 O +HETATM 180 C21 PGS B 2 5.415 1.126 -2.913 1.00 0.00 C +HETATM 181 O22 PGS B 2 6.395 1.719 -3.390 1.00 0.00 O +HETATM 182 O36 PGS B 2 -0.860 1.303 -1.685 1.00 0.00 O +HETATM 183 HO6A PGS B 2 -0.618 0.567 -2.240 1.00 0.00 H +TER 184 PGS B 2 +HETATM 185 C118 ST C 1 7.337 4.370 0.896 1.00 0.00 C +HETATM 186 H18R ST C 1 7.315 4.722 -0.135 1.00 0.00 H +HETATM 187 H18S ST C 1 8.154 4.931 1.242 1.00 0.00 H +HETATM 188 H18T ST C 1 6.435 4.855 1.154 1.00 0.00 H +HETATM 189 C117 ST C 1 7.354 2.817 1.069 1.00 0.00 C +HETATM 190 H17R ST C 1 8.457 2.558 1.000 1.00 0.00 H +HETATM 191 H17S ST C 1 6.824 2.388 0.219 1.00 0.00 H +HETATM 192 C116 ST C 1 6.951 2.225 2.371 1.00 0.00 C +HETATM 193 H16R ST C 1 6.131 2.863 2.785 1.00 0.00 H +HETATM 194 H16S ST C 1 7.928 2.226 2.984 1.00 0.00 H +HETATM 195 C115 ST C 1 6.620 0.744 2.270 1.00 0.00 C +HETATM 196 H15R ST C 1 6.234 0.358 3.263 1.00 0.00 H +HETATM 197 H15S ST C 1 7.532 0.139 2.060 1.00 0.00 H +HETATM 198 C114 ST C 1 5.518 0.291 1.257 1.00 0.00 C +HETATM 199 H14R ST C 1 5.799 0.578 0.118 1.00 0.00 H +HETATM 200 H14S ST C 1 4.676 0.856 1.477 1.00 0.00 H +HETATM 201 C113 ST C 1 5.259 -1.182 1.566 1.00 0.00 C +HETATM 202 H13R ST C 1 5.114 -1.398 2.684 1.00 0.00 H +HETATM 203 H13S ST C 1 4.281 -1.296 1.040 1.00 0.00 H +HETATM 204 C112 ST C 1 6.099 -2.266 0.744 1.00 0.00 C +HETATM 205 H12R ST C 1 7.150 -2.297 0.677 1.00 0.00 H +HETATM 206 H12S ST C 1 5.693 -2.188 -0.187 1.00 0.00 H +HETATM 207 C111 ST C 1 5.814 -3.683 1.084 1.00 0.00 C +HETATM 208 H11R ST C 1 6.168 -3.910 2.089 1.00 0.00 H +HETATM 209 H11S ST C 1 6.431 -4.164 0.347 1.00 0.00 H +HETATM 210 C110 ST C 1 4.386 -4.197 1.110 1.00 0.00 C +HETATM 211 H10R ST C 1 3.811 -3.957 1.947 1.00 0.00 H +HETATM 212 H10S ST C 1 4.575 -5.264 1.279 1.00 0.00 H +HETATM 213 C19 ST C 1 3.494 -4.148 -0.162 1.00 0.00 C +HETATM 214 H9R ST C 1 2.898 -5.163 0.237 1.00 0.00 H +HETATM 215 H9S ST C 1 4.139 -4.505 -1.064 1.00 0.00 H +HETATM 216 C18 ST C 1 2.554 -3.060 -0.614 1.00 0.00 C +HETATM 217 H8R ST C 1 3.206 -2.264 -0.980 1.00 0.00 H +HETATM 218 H8S ST C 1 2.021 -2.721 0.198 1.00 0.00 H +HETATM 219 C17 ST C 1 1.728 -3.348 -1.760 1.00 0.00 C +HETATM 220 H7R ST C 1 0.787 -2.799 -1.909 1.00 0.00 H +HETATM 221 H7S ST C 1 1.187 -4.319 -1.600 1.00 0.00 H +HETATM 222 C16 ST C 1 2.405 -3.633 -3.071 1.00 0.00 C +HETATM 223 H6R ST C 1 1.581 -3.802 -3.783 1.00 0.00 H +HETATM 224 H6S ST C 1 2.977 -4.591 -2.951 1.00 0.00 H +HETATM 225 C15 ST C 1 3.214 -2.511 -3.573 1.00 0.00 C +HETATM 226 H5R ST C 1 2.698 -1.575 -3.138 1.00 0.00 H +HETATM 227 H5S ST C 1 3.049 -2.438 -4.675 1.00 0.00 H +HETATM 228 C14 ST C 1 4.703 -2.623 -3.397 1.00 0.00 C +HETATM 229 H4R ST C 1 5.009 -3.284 -4.273 1.00 0.00 H +HETATM 230 H4S ST C 1 5.091 -3.135 -2.428 1.00 0.00 H +HETATM 231 C13 ST C 1 5.294 -1.233 -3.728 1.00 0.00 C +HETATM 232 H3R ST C 1 4.933 -0.749 -4.672 1.00 0.00 H +HETATM 233 H3S ST C 1 6.394 -1.250 -4.063 1.00 0.00 H +HETATM 234 C12 ST C 1 5.352 -0.335 -2.543 1.00 0.00 C +HETATM 235 H2R ST C 1 4.609 -0.639 -1.833 1.00 0.00 H +HETATM 236 H2S ST C 1 6.287 -0.519 -1.998 1.00 0.00 H +TER 237 ST C 1 +ENDMDL +MODEL 3 +HETATM 1 H12T LAL A 1 4.995 1.787 6.692 1.00 0.00 H +HETATM 2 C112 LAL A 1 5.225 1.685 5.609 1.00 0.00 C +HETATM 3 H12R LAL A 1 5.948 0.917 5.484 1.00 0.00 H +HETATM 4 H12S LAL A 1 5.625 2.620 5.277 1.00 0.00 H +HETATM 5 C111 LAL A 1 4.200 1.149 4.605 1.00 0.00 C +HETATM 6 H11R LAL A 1 4.650 0.997 3.637 1.00 0.00 H +HETATM 7 H11S LAL A 1 3.350 1.847 4.604 1.00 0.00 H +HETATM 8 C110 LAL A 1 3.771 -0.334 4.906 1.00 0.00 C +HETATM 9 H10R LAL A 1 3.414 -0.367 5.954 1.00 0.00 H +HETATM 10 H10S LAL A 1 4.626 -1.010 4.899 1.00 0.00 H +HETATM 11 C19 LAL A 1 2.681 -0.795 3.958 1.00 0.00 C +HETATM 12 H9R LAL A 1 2.889 -0.541 2.952 1.00 0.00 H +HETATM 13 H9S LAL A 1 1.801 -0.198 4.264 1.00 0.00 H +HETATM 14 C18 LAL A 1 2.186 -2.220 4.136 1.00 0.00 C +HETATM 15 H8R LAL A 1 1.982 -2.424 5.127 1.00 0.00 H +HETATM 16 H8S LAL A 1 3.047 -2.888 3.854 1.00 0.00 H +HETATM 17 C17 LAL A 1 1.066 -2.579 3.161 1.00 0.00 C +HETATM 18 H7R LAL A 1 1.394 -2.337 2.201 1.00 0.00 H +HETATM 19 H7S LAL A 1 0.217 -2.016 3.435 1.00 0.00 H +HETATM 20 C16 LAL A 1 0.650 -4.069 3.274 1.00 0.00 C +HETATM 21 H6R LAL A 1 0.307 -4.192 4.346 1.00 0.00 H +HETATM 22 H6S LAL A 1 1.562 -4.699 3.207 1.00 0.00 H +HETATM 23 C15 LAL A 1 -0.423 -4.547 2.279 1.00 0.00 C +HETATM 24 H5R LAL A 1 -1.350 -4.131 2.684 1.00 0.00 H +HETATM 25 H5S LAL A 1 -0.661 -5.526 2.409 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.255 -4.167 0.768 1.00 0.00 C +HETATM 27 H4R LAL A 1 0.506 -4.672 0.242 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.138 -3.083 0.754 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.610 -4.226 0.033 1.00 0.00 C +HETATM 30 H3R LAL A 1 -1.981 -5.264 0.193 1.00 0.00 H +HETATM 31 H3S LAL A 1 -1.391 -4.172 -1.068 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.707 -3.237 0.328 1.00 0.00 C +HETATM 33 H2R LAL A 1 -3.149 -3.478 1.349 1.00 0.00 H +HETATM 34 H2S LAL A 1 -3.573 -3.248 -0.270 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.175 -1.837 0.240 1.00 0.00 C +HETATM 36 O12 PGR A 2 -1.364 -1.541 -0.560 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.780 -0.954 1.023 1.00 0.00 O +HETATM 38 C1 PGR A 2 -2.723 0.503 0.765 1.00 0.00 C +HETATM 39 HR PGR A 2 -2.658 0.653 -0.386 1.00 0.00 H +HETATM 40 HS PGR A 2 -1.716 0.769 1.153 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.908 1.233 1.391 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.105 1.017 2.453 1.00 0.00 H +HETATM 43 C3 PGR A 2 -5.257 1.185 0.605 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.395 2.111 0.112 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.076 1.041 1.349 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.382 0.107 -0.302 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.883 -0.381 -0.745 1.00 0.00 P +HETATM 48 O32 PGR A 2 -7.462 -0.769 0.759 1.00 0.00 O +HETATM 49 C31 PGR A 2 -6.630 -1.588 1.596 1.00 0.00 C +HETATM 50 H1A PGR A 2 -6.478 -1.183 2.595 1.00 0.00 H +HETATM 51 H1B PGR A 2 -5.655 -1.739 1.165 1.00 0.00 H +HETATM 52 C32 PGR A 2 -7.220 -2.943 1.759 1.00 0.00 C +HETATM 53 H2A PGR A 2 -8.299 -2.916 1.611 1.00 0.00 H +HETATM 54 O35 PGR A 2 -6.759 -3.349 3.048 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -7.069 -4.217 3.030 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.526 -3.859 0.668 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.015 -3.672 -0.323 1.00 0.00 H +HETATM 58 H3B PGR A 2 -5.494 -3.648 0.524 1.00 0.00 H +HETATM 59 O33 PGR A 2 -6.684 -1.582 -1.562 1.00 0.00 O +HETATM 60 O34 PGR A 2 -7.598 0.770 -1.373 1.00 0.00 O +HETATM 61 O21 PGR A 2 -3.539 2.603 1.320 1.00 0.00 O +HETATM 62 C21 PGR A 2 -4.013 3.501 2.127 1.00 0.00 C +HETATM 63 O22 PGR A 2 -4.780 3.267 3.026 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.644 -5.255 1.005 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.474 -5.734 0.180 1.00 0.00 H +HETATM 66 H14T MY A 3 -2.010 -5.055 4.687 1.00 0.00 H +HETATM 67 C114 MY A 3 -3.134 -5.019 5.045 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.301 -5.149 6.147 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.573 -5.841 4.519 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.745 -3.735 4.550 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.719 -3.534 4.948 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.821 -3.842 3.435 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.884 -2.471 4.801 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.829 -2.609 4.474 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.785 -2.379 5.888 1.00 0.00 H +HETATM 76 C111 MY A 3 -3.616 -1.132 4.277 1.00 0.00 C +HETATM 77 H11R MY A 3 -4.602 -1.117 4.555 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.658 -1.117 3.200 1.00 0.00 H +HETATM 79 C110 MY A 3 -2.933 0.093 4.815 1.00 0.00 C +HETATM 80 H10R MY A 3 -3.105 0.119 5.828 1.00 0.00 H +HETATM 81 H10S MY A 3 -3.411 0.999 4.349 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.456 -0.113 4.489 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.438 -0.233 3.404 1.00 0.00 H +HETATM 84 H9S MY A 3 -1.069 -0.937 5.138 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.668 1.144 4.800 1.00 0.00 C +HETATM 86 H8R MY A 3 0.173 0.784 5.421 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.255 1.855 5.303 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.146 1.737 3.476 1.00 0.00 C +HETATM 89 H7R MY A 3 -0.877 1.923 2.733 1.00 0.00 H +HETATM 90 H7S MY A 3 0.554 1.090 3.000 1.00 0.00 H +HETATM 91 C16 MY A 3 0.534 3.137 3.742 1.00 0.00 C +HETATM 92 H6R MY A 3 1.462 3.224 3.209 1.00 0.00 H +HETATM 93 H6S MY A 3 0.797 3.373 4.788 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.283 4.214 3.093 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.403 4.025 2.001 1.00 0.00 H +HETATM 96 H5S MY A 3 0.256 5.138 3.172 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.623 4.488 3.742 1.00 0.00 C +HETATM 98 H4R MY A 3 -1.543 4.837 4.791 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.209 3.604 3.860 1.00 0.00 H +HETATM 100 C13 MY A 3 -2.524 5.505 2.986 1.00 0.00 C +HETATM 101 H3R MY A 3 -2.008 6.295 2.506 1.00 0.00 H +HETATM 102 H3S MY A 3 -3.169 5.902 3.757 1.00 0.00 H +HETATM 103 C12 MY A 3 -3.449 4.897 1.825 1.00 0.00 C +HETATM 104 H2R MY A 3 -4.209 5.607 1.428 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.686 4.773 1.028 1.00 0.00 H +TER 106 MY A 3 +HETATM 107 C116 PA B 1 -0.377 4.873 -4.423 1.00 0.00 C +HETATM 108 H16R PA B 1 -1.242 5.304 -4.869 1.00 0.00 H +HETATM 109 H16S PA B 1 -0.361 3.974 -4.993 1.00 0.00 H +HETATM 110 H16T PA B 1 0.542 5.331 -4.715 1.00 0.00 H +HETATM 111 C115 PA B 1 -0.640 4.746 -2.932 1.00 0.00 C +HETATM 112 H15R PA B 1 -0.881 5.734 -2.571 1.00 0.00 H +HETATM 113 H15S PA B 1 0.204 4.358 -2.445 1.00 0.00 H +HETATM 114 C114 PA B 1 -1.823 3.897 -2.444 1.00 0.00 C +HETATM 115 H14R PA B 1 -1.795 3.867 -1.317 1.00 0.00 H +HETATM 116 H14S PA B 1 -1.775 2.845 -2.804 1.00 0.00 H +HETATM 117 C113 PA B 1 -3.178 4.381 -2.947 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.338 4.324 -3.969 1.00 0.00 H +HETATM 119 H13S PA B 1 -3.404 5.470 -2.778 1.00 0.00 H +HETATM 120 C112 PA B 1 -4.407 3.799 -2.201 1.00 0.00 C +HETATM 121 H12R PA B 1 -5.215 4.461 -1.940 1.00 0.00 H +HETATM 122 H12S PA B 1 -4.001 3.342 -1.301 1.00 0.00 H +HETATM 123 C111 PA B 1 -5.036 2.726 -3.065 1.00 0.00 C +HETATM 124 H11R PA B 1 -5.377 3.187 -3.968 1.00 0.00 H +HETATM 125 H11S PA B 1 -5.965 2.332 -2.592 1.00 0.00 H +HETATM 126 C110 PA B 1 -4.106 1.514 -3.284 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.543 1.274 -2.439 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.469 1.808 -4.035 1.00 0.00 H +HETATM 129 C19 PA B 1 -4.673 0.183 -3.823 1.00 0.00 C +HETATM 130 H9R PA B 1 -4.922 0.085 -4.860 1.00 0.00 H +HETATM 131 H9S PA B 1 -5.510 -0.161 -3.243 1.00 0.00 H +HETATM 132 C18 PA B 1 -3.551 -0.806 -3.615 1.00 0.00 C +HETATM 133 H8R PA B 1 -3.946 -1.807 -3.867 1.00 0.00 H +HETATM 134 H8S PA B 1 -3.300 -0.917 -2.570 1.00 0.00 H +HETATM 135 C17 PA B 1 -2.341 -0.450 -4.476 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.796 0.487 -4.153 1.00 0.00 H +HETATM 137 H7S PA B 1 -2.716 -0.148 -5.468 1.00 0.00 H +HETATM 138 C16 PA B 1 -1.399 -1.615 -4.602 1.00 0.00 C +HETATM 139 H6R PA B 1 -1.721 -2.429 -5.414 1.00 0.00 H +HETATM 140 H6S PA B 1 -1.614 -2.012 -3.557 1.00 0.00 H +HETATM 141 C15 PA B 1 0.039 -1.121 -4.872 1.00 0.00 C +HETATM 142 H5R PA B 1 0.602 -1.976 -4.898 1.00 0.00 H +HETATM 143 H5S PA B 1 0.427 -0.504 -4.048 1.00 0.00 H +HETATM 144 C14 PA B 1 0.405 -0.367 -6.171 1.00 0.00 C +HETATM 145 H4R PA B 1 -0.304 0.399 -6.445 1.00 0.00 H +HETATM 146 H4S PA B 1 0.451 -1.106 -6.975 1.00 0.00 H +HETATM 147 C13 PA B 1 1.727 0.394 -6.141 1.00 0.00 C +HETATM 148 H3R PA B 1 1.994 0.656 -7.210 1.00 0.00 H +HETATM 149 H3S PA B 1 2.446 -0.271 -5.585 1.00 0.00 H +HETATM 150 C12 PA B 1 1.621 1.674 -5.346 1.00 0.00 C +HETATM 151 H2R PA B 1 0.887 2.337 -5.824 1.00 0.00 H +HETATM 152 H2S PA B 1 1.074 1.425 -4.362 1.00 0.00 H +HETATM 153 C11 PGS B 2 2.965 2.326 -5.037 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.011 1.816 -5.258 1.00 0.00 O +HETATM 155 O11 PGS B 2 2.837 3.610 -4.711 1.00 0.00 O +HETATM 156 C1 PGS B 2 3.874 4.209 -3.810 1.00 0.00 C +HETATM 157 HR PGS B 2 4.787 4.091 -4.313 1.00 0.00 H +HETATM 158 HS PGS B 2 3.596 5.248 -3.824 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.959 3.503 -2.431 1.00 0.00 C +HETATM 160 HX PGS B 2 2.915 3.617 -1.975 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.847 4.148 -1.394 1.00 0.00 C +HETATM 162 HA PGS B 2 5.441 3.453 -0.760 1.00 0.00 H +HETATM 163 HB PGS B 2 5.562 4.800 -1.924 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.046 4.969 -0.472 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.453 4.239 0.878 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.349 3.194 0.309 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.239 1.743 0.581 1.00 0.00 C +HETATM 168 H1A PGS B 2 2.404 1.577 1.673 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.196 1.393 0.136 1.00 0.00 H +HETATM 170 C32 PGS B 2 1.009 0.984 0.083 1.00 0.00 C +HETATM 171 H2A PGS B 2 0.086 1.335 0.655 1.00 0.00 H +HETATM 172 O35 PGS B 2 1.019 -0.407 0.488 1.00 0.00 O +HETATM 173 HO5A PGS B 2 0.297 -0.888 0.064 1.00 0.00 H +HETATM 174 C33 PGS B 2 1.050 1.083 -1.441 1.00 0.00 C +HETATM 175 H3A PGS B 2 1.281 2.169 -1.712 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.775 0.470 -1.894 1.00 0.00 H +HETATM 177 O33 PGS B 2 2.698 5.130 1.783 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.532 3.426 1.435 1.00 0.00 O +HETATM 179 O21 PGS B 2 4.162 2.074 -2.365 1.00 0.00 O +HETATM 180 C21 PGS B 2 5.329 1.477 -2.698 1.00 0.00 C +HETATM 181 O22 PGS B 2 6.314 2.074 -3.018 1.00 0.00 O +HETATM 182 O36 PGS B 2 -0.186 0.700 -1.981 1.00 0.00 O +HETATM 183 HO6A PGS B 2 -0.569 -0.142 -1.672 1.00 0.00 H +TER 184 PGS B 2 +HETATM 185 C118 ST C 1 8.488 3.538 1.168 1.00 0.00 C +HETATM 186 H18R ST C 1 8.827 3.843 0.190 1.00 0.00 H +HETATM 187 H18S ST C 1 9.240 3.630 2.025 1.00 0.00 H +HETATM 188 H18T ST C 1 7.591 4.179 1.371 1.00 0.00 H +HETATM 189 C117 ST C 1 7.932 2.067 1.138 1.00 0.00 C +HETATM 190 H17R ST C 1 8.610 1.290 0.768 1.00 0.00 H +HETATM 191 H17S ST C 1 7.135 2.149 0.367 1.00 0.00 H +HETATM 192 C116 ST C 1 7.327 1.539 2.408 1.00 0.00 C +HETATM 193 H16R ST C 1 6.348 2.108 2.474 1.00 0.00 H +HETATM 194 H16S ST C 1 7.899 1.815 3.327 1.00 0.00 H +HETATM 195 C115 ST C 1 6.920 0.069 2.263 1.00 0.00 C +HETATM 196 H15R ST C 1 6.356 -0.141 3.148 1.00 0.00 H +HETATM 197 H15S ST C 1 7.836 -0.529 2.183 1.00 0.00 H +HETATM 198 C114 ST C 1 5.922 -0.091 1.123 1.00 0.00 C +HETATM 199 H14R ST C 1 6.347 0.043 0.200 1.00 0.00 H +HETATM 200 H14S ST C 1 5.176 0.724 1.232 1.00 0.00 H +HETATM 201 C113 ST C 1 5.112 -1.336 1.051 1.00 0.00 C +HETATM 202 H13R ST C 1 4.774 -1.547 2.069 1.00 0.00 H +HETATM 203 H13S ST C 1 4.208 -1.386 0.489 1.00 0.00 H +HETATM 204 C112 ST C 1 5.949 -2.469 0.509 1.00 0.00 C +HETATM 205 H12R ST C 1 6.968 -2.347 0.535 1.00 0.00 H +HETATM 206 H12S ST C 1 5.834 -2.450 -0.594 1.00 0.00 H +HETATM 207 C111 ST C 1 5.529 -3.810 1.113 1.00 0.00 C +HETATM 208 H11R ST C 1 5.813 -3.789 2.136 1.00 0.00 H +HETATM 209 H11S ST C 1 6.268 -4.569 0.695 1.00 0.00 H +HETATM 210 C110 ST C 1 4.129 -4.227 0.946 1.00 0.00 C +HETATM 211 H10R ST C 1 3.431 -3.507 1.421 1.00 0.00 H +HETATM 212 H10S ST C 1 3.891 -5.086 1.570 1.00 0.00 H +HETATM 213 C19 ST C 1 3.575 -4.548 -0.387 1.00 0.00 C +HETATM 214 H9R ST C 1 2.764 -5.353 -0.265 1.00 0.00 H +HETATM 215 H9S ST C 1 4.356 -5.135 -0.982 1.00 0.00 H +HETATM 216 C18 ST C 1 3.078 -3.267 -1.079 1.00 0.00 C +HETATM 217 H8R ST C 1 3.923 -2.688 -1.443 1.00 0.00 H +HETATM 218 H8S ST C 1 2.504 -2.612 -0.403 1.00 0.00 H +HETATM 219 C17 ST C 1 2.115 -3.527 -2.164 1.00 0.00 C +HETATM 220 H7R ST C 1 1.519 -2.616 -2.326 1.00 0.00 H +HETATM 221 H7S ST C 1 1.547 -4.402 -1.812 1.00 0.00 H +HETATM 222 C16 ST C 1 2.900 -3.742 -3.445 1.00 0.00 C +HETATM 223 H6R ST C 1 2.145 -4.114 -4.210 1.00 0.00 H +HETATM 224 H6S ST C 1 3.552 -4.578 -3.321 1.00 0.00 H +HETATM 225 C15 ST C 1 3.570 -2.446 -3.978 1.00 0.00 C +HETATM 226 H5R ST C 1 2.955 -1.592 -3.587 1.00 0.00 H +HETATM 227 H5S ST C 1 3.367 -2.539 -5.086 1.00 0.00 H +HETATM 228 C14 ST C 1 5.067 -2.206 -3.697 1.00 0.00 C +HETATM 229 H4R ST C 1 5.722 -2.779 -4.346 1.00 0.00 H +HETATM 230 H4S ST C 1 5.321 -2.531 -2.689 1.00 0.00 H +HETATM 231 C13 ST C 1 5.620 -0.837 -3.767 1.00 0.00 C +HETATM 232 H3R ST C 1 5.284 -0.277 -4.660 1.00 0.00 H +HETATM 233 H3S ST C 1 6.737 -0.894 -3.887 1.00 0.00 H +HETATM 234 C12 ST C 1 5.307 -0.014 -2.484 1.00 0.00 C +HETATM 235 H2R ST C 1 4.318 -0.199 -2.105 1.00 0.00 H +HETATM 236 H2S ST C 1 6.049 -0.285 -1.768 1.00 0.00 H +TER 237 ST C 1 +ENDMDL +MODEL 4 +HETATM 1 H12T LAL A 1 3.946 1.107 7.245 1.00 0.00 H +HETATM 2 C112 LAL A 1 4.358 1.314 6.274 1.00 0.00 C +HETATM 3 H12R LAL A 1 5.333 0.758 6.086 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.569 2.361 6.038 1.00 0.00 H +HETATM 5 C111 LAL A 1 3.278 0.948 5.235 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.572 1.044 4.247 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.422 1.635 5.374 1.00 0.00 H +HETATM 8 C110 LAL A 1 2.762 -0.508 5.392 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.904 -0.478 6.234 1.00 0.00 H +HETATM 10 H10S LAL A 1 3.542 -1.258 5.691 1.00 0.00 H +HETATM 11 C19 LAL A 1 1.979 -1.025 4.144 1.00 0.00 C +HETATM 12 H9R LAL A 1 2.594 -0.723 3.335 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.963 -0.619 3.998 1.00 0.00 H +HETATM 14 C18 LAL A 1 1.743 -2.560 4.146 1.00 0.00 C +HETATM 15 H8R LAL A 1 1.240 -2.863 5.027 1.00 0.00 H +HETATM 16 H8S LAL A 1 2.663 -3.179 4.088 1.00 0.00 H +HETATM 17 C17 LAL A 1 0.843 -2.982 3.039 1.00 0.00 C +HETATM 18 H7R LAL A 1 1.361 -2.565 2.112 1.00 0.00 H +HETATM 19 H7S LAL A 1 -0.050 -2.370 3.135 1.00 0.00 H +HETATM 20 C16 LAL A 1 0.450 -4.442 2.875 1.00 0.00 C +HETATM 21 H6R LAL A 1 -0.019 -4.824 3.844 1.00 0.00 H +HETATM 22 H6S LAL A 1 1.351 -4.987 2.710 1.00 0.00 H +HETATM 23 C15 LAL A 1 -0.547 -4.801 1.808 1.00 0.00 C +HETATM 24 H5R LAL A 1 -1.460 -4.289 2.063 1.00 0.00 H +HETATM 25 H5S LAL A 1 -0.907 -5.801 1.926 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.359 -4.531 0.326 1.00 0.00 C +HETATM 27 H4R LAL A 1 0.151 -5.430 -0.147 1.00 0.00 H +HETATM 28 H4S LAL A 1 0.346 -3.662 0.212 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.527 -4.193 -0.637 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.193 -5.072 -0.811 1.00 0.00 H +HETATM 31 H3S LAL A 1 -1.146 -3.795 -1.609 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.483 -3.043 -0.124 1.00 0.00 C +HETATM 33 H2R LAL A 1 -2.879 -3.224 0.870 1.00 0.00 H +HETATM 34 H2S LAL A 1 -3.273 -2.877 -0.829 1.00 0.00 H +HETATM 35 C11 PGR A 2 -1.882 -1.683 -0.021 1.00 0.00 C +HETATM 36 O12 PGR A 2 -0.909 -1.342 -0.682 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.501 -0.911 0.918 1.00 0.00 O +HETATM 38 C1 PGR A 2 -2.243 0.521 0.893 1.00 0.00 C +HETATM 39 HR PGR A 2 -2.311 0.797 -0.145 1.00 0.00 H +HETATM 40 HS PGR A 2 -1.225 0.728 1.317 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.316 1.330 1.668 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.325 0.959 2.637 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.765 1.228 1.117 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.000 2.088 0.552 1.00 0.00 H +HETATM 45 HB PGR A 2 -5.390 1.095 1.968 1.00 0.00 H +HETATM 46 O31 PGR A 2 -4.909 0.075 0.232 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.363 -0.476 -0.102 1.00 0.00 P +HETATM 48 O32 PGR A 2 -6.788 -1.087 1.338 1.00 0.00 O +HETATM 49 C31 PGR A 2 -6.156 -2.282 1.899 1.00 0.00 C +HETATM 50 H1A PGR A 2 -6.431 -2.174 2.918 1.00 0.00 H +HETATM 51 H1B PGR A 2 -5.116 -2.110 1.661 1.00 0.00 H +HETATM 52 C32 PGR A 2 -6.821 -3.597 1.305 1.00 0.00 C +HETATM 53 H2A PGR A 2 -7.717 -3.316 0.823 1.00 0.00 H +HETATM 54 O35 PGR A 2 -7.261 -4.429 2.409 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -6.489 -4.690 2.890 1.00 0.00 H +HETATM 56 C33 PGR A 2 -5.917 -4.450 0.369 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.490 -5.383 0.190 1.00 0.00 H +HETATM 58 H3B PGR A 2 -5.743 -3.954 -0.613 1.00 0.00 H +HETATM 59 O33 PGR A 2 -6.290 -1.704 -0.984 1.00 0.00 O +HETATM 60 O34 PGR A 2 -7.327 0.565 -0.504 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.780 2.674 1.623 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.316 3.549 2.551 1.00 0.00 C +HETATM 63 O22 PGR A 2 -3.976 3.200 3.479 1.00 0.00 O +HETATM 64 O36 PGR A 2 -4.649 -4.871 0.930 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -3.972 -4.293 0.488 1.00 0.00 H +HETATM 66 H14T MY A 3 -2.539 -5.271 4.453 1.00 0.00 H +HETATM 67 C114 MY A 3 -3.461 -4.910 4.967 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.250 -4.948 6.040 1.00 0.00 H +HETATM 69 H14S MY A 3 -4.313 -5.534 4.736 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.842 -3.490 4.504 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.883 -3.329 4.644 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.560 -3.350 3.474 1.00 0.00 H +HETATM 73 C112 MY A 3 -3.174 -2.322 5.208 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.057 -2.416 4.952 1.00 0.00 H +HETATM 75 H12S MY A 3 -3.388 -2.494 6.223 1.00 0.00 H +HETATM 76 C111 MY A 3 -3.781 -1.006 4.708 1.00 0.00 C +HETATM 77 H11R MY A 3 -4.887 -0.969 5.009 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.707 -0.884 3.646 1.00 0.00 H +HETATM 79 C110 MY A 3 -2.931 0.221 5.363 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.953 0.219 6.442 1.00 0.00 H +HETATM 81 H10S MY A 3 -3.523 1.059 5.028 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.519 0.352 4.767 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.617 0.286 3.714 1.00 0.00 H +HETATM 84 H9S MY A 3 -0.988 -0.511 5.025 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.630 1.538 5.086 1.00 0.00 C +HETATM 86 H8R MY A 3 0.092 1.290 5.758 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.387 2.219 5.540 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.034 2.128 3.778 1.00 0.00 C +HETATM 89 H7R MY A 3 -0.794 2.330 3.013 1.00 0.00 H +HETATM 90 H7S MY A 3 0.577 1.310 3.360 1.00 0.00 H +HETATM 91 C16 MY A 3 0.793 3.397 3.937 1.00 0.00 C +HETATM 92 H6R MY A 3 1.658 3.349 3.222 1.00 0.00 H +HETATM 93 H6S MY A 3 1.028 3.592 4.960 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.047 4.618 3.472 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.255 4.503 2.402 1.00 0.00 H +HETATM 96 H5S MY A 3 0.505 5.632 3.494 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.346 4.870 4.329 1.00 0.00 C +HETATM 98 H4R MY A 3 -1.050 5.265 5.341 1.00 0.00 H +HETATM 99 H4S MY A 3 -1.949 3.943 4.526 1.00 0.00 H +HETATM 100 C13 MY A 3 -2.463 5.667 3.613 1.00 0.00 C +HETATM 101 H3R MY A 3 -2.071 6.627 3.417 1.00 0.00 H +HETATM 102 H3S MY A 3 -3.373 5.779 4.231 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.943 5.004 2.310 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.712 5.600 1.881 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.182 4.984 1.586 1.00 0.00 H +TER 106 MY A 3 +HETATM 107 C116 PA B 1 0.398 4.968 -3.302 1.00 0.00 C +HETATM 108 H16R PA B 1 -0.347 5.578 -3.914 1.00 0.00 H +HETATM 109 H16S PA B 1 0.398 4.008 -3.713 1.00 0.00 H +HETATM 110 H16T PA B 1 1.281 5.459 -3.585 1.00 0.00 H +HETATM 111 C115 PA B 1 0.174 5.002 -1.727 1.00 0.00 C +HETATM 112 H15R PA B 1 0.308 6.000 -1.317 1.00 0.00 H +HETATM 113 H15S PA B 1 0.998 4.377 -1.350 1.00 0.00 H +HETATM 114 C114 PA B 1 -1.175 4.399 -1.253 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.985 4.208 -0.206 1.00 0.00 H +HETATM 116 H14S PA B 1 -1.293 3.358 -1.694 1.00 0.00 H +HETATM 117 C113 PA B 1 -2.425 5.262 -1.453 1.00 0.00 C +HETATM 118 H13R PA B 1 -2.556 5.582 -2.528 1.00 0.00 H +HETATM 119 H13S PA B 1 -2.344 6.183 -0.855 1.00 0.00 H +HETATM 120 C112 PA B 1 -3.735 4.511 -1.102 1.00 0.00 C +HETATM 121 H12R PA B 1 -4.419 5.178 -0.710 1.00 0.00 H +HETATM 122 H12S PA B 1 -3.518 3.808 -0.374 1.00 0.00 H +HETATM 123 C111 PA B 1 -4.410 3.760 -2.200 1.00 0.00 C +HETATM 124 H11R PA B 1 -4.628 4.305 -3.146 1.00 0.00 H +HETATM 125 H11S PA B 1 -5.354 3.420 -1.824 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.614 2.536 -2.671 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.024 2.069 -1.810 1.00 0.00 H +HETATM 128 H10S PA B 1 -2.910 2.902 -3.386 1.00 0.00 H +HETATM 129 C19 PA B 1 -4.524 1.378 -3.267 1.00 0.00 C +HETATM 130 H9R PA B 1 -5.066 1.769 -4.135 1.00 0.00 H +HETATM 131 H9S PA B 1 -5.414 1.239 -2.575 1.00 0.00 H +HETATM 132 C18 PA B 1 -3.884 0.010 -3.414 1.00 0.00 C +HETATM 133 H8R PA B 1 -4.699 -0.666 -3.709 1.00 0.00 H +HETATM 134 H8S PA B 1 -3.662 -0.450 -2.403 1.00 0.00 H +HETATM 135 C17 PA B 1 -2.578 -0.021 -4.322 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.913 0.846 -4.041 1.00 0.00 H +HETATM 137 H7S PA B 1 -2.909 0.126 -5.321 1.00 0.00 H +HETATM 138 C16 PA B 1 -1.915 -1.411 -4.210 1.00 0.00 C +HETATM 139 H6R PA B 1 -2.412 -2.239 -4.803 1.00 0.00 H +HETATM 140 H6S PA B 1 -2.078 -1.644 -3.078 1.00 0.00 H +HETATM 141 C15 PA B 1 -0.396 -1.290 -4.497 1.00 0.00 C +HETATM 142 H5R PA B 1 0.129 -2.255 -4.340 1.00 0.00 H +HETATM 143 H5S PA B 1 -0.238 -0.710 -3.566 1.00 0.00 H +HETATM 144 C14 PA B 1 0.045 -0.675 -5.850 1.00 0.00 C +HETATM 145 H4R PA B 1 -0.730 -0.034 -6.226 1.00 0.00 H +HETATM 146 H4S PA B 1 0.083 -1.561 -6.437 1.00 0.00 H +HETATM 147 C13 PA B 1 1.468 0.008 -5.868 1.00 0.00 C +HETATM 148 H3R PA B 1 1.866 0.134 -6.970 1.00 0.00 H +HETATM 149 H3S PA B 1 2.191 -0.691 -5.462 1.00 0.00 H +HETATM 150 C12 PA B 1 1.502 1.350 -5.136 1.00 0.00 C +HETATM 151 H2R PA B 1 0.878 2.026 -5.775 1.00 0.00 H +HETATM 152 H2S PA B 1 0.958 1.306 -4.209 1.00 0.00 H +HETATM 153 C11 PGS B 2 2.856 1.832 -4.820 1.00 0.00 C +HETATM 154 O12 PGS B 2 3.868 1.149 -4.994 1.00 0.00 O +HETATM 155 O11 PGS B 2 2.890 3.145 -4.326 1.00 0.00 O +HETATM 156 C1 PGS B 2 4.074 3.543 -3.502 1.00 0.00 C +HETATM 157 HR PGS B 2 4.970 3.257 -4.050 1.00 0.00 H +HETATM 158 HS PGS B 2 3.893 4.604 -3.433 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.969 3.035 -2.066 1.00 0.00 C +HETATM 160 HX PGS B 2 2.969 3.278 -1.775 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.958 3.756 -1.132 1.00 0.00 C +HETATM 162 HA PGS B 2 5.328 3.000 -0.418 1.00 0.00 H +HETATM 163 HB PGS B 2 5.828 4.090 -1.655 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.246 4.728 -0.330 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.474 4.174 1.008 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.380 3.165 0.553 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.503 1.760 0.810 1.00 0.00 C +HETATM 168 H1A PGS B 2 2.444 1.592 1.885 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.371 1.354 0.325 1.00 0.00 H +HETATM 170 C32 PGS B 2 1.199 1.203 0.214 1.00 0.00 C +HETATM 171 H2A PGS B 2 0.310 1.662 0.698 1.00 0.00 H +HETATM 172 O35 PGS B 2 1.206 -0.183 0.594 1.00 0.00 O +HETATM 173 HO5A PGS B 2 0.528 -0.654 0.056 1.00 0.00 H +HETATM 174 C33 PGS B 2 1.034 1.155 -1.298 1.00 0.00 C +HETATM 175 H3A PGS B 2 1.401 2.034 -1.783 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.626 0.296 -1.696 1.00 0.00 H +HETATM 177 O33 PGS B 2 2.601 5.212 1.522 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.496 3.477 1.819 1.00 0.00 O +HETATM 179 O21 PGS B 2 4.182 1.642 -2.038 1.00 0.00 O +HETATM 180 C21 PGS B 2 5.442 1.145 -2.294 1.00 0.00 C +HETATM 181 O22 PGS B 2 6.411 1.744 -2.667 1.00 0.00 O +HETATM 182 O36 PGS B 2 -0.307 1.122 -1.796 1.00 0.00 O +HETATM 183 HO6A PGS B 2 -0.760 0.258 -1.537 1.00 0.00 H +TER 184 PGS B 2 +HETATM 185 C118 ST C 1 8.186 3.079 0.665 1.00 0.00 C +HETATM 186 H18R ST C 1 8.457 3.313 -0.363 1.00 0.00 H +HETATM 187 H18S ST C 1 9.063 3.163 1.290 1.00 0.00 H +HETATM 188 H18T ST C 1 7.387 3.839 0.944 1.00 0.00 H +HETATM 189 C117 ST C 1 7.571 1.669 0.740 1.00 0.00 C +HETATM 190 H17R ST C 1 8.278 0.982 0.402 1.00 0.00 H +HETATM 191 H17S ST C 1 6.747 1.613 0.031 1.00 0.00 H +HETATM 192 C116 ST C 1 7.158 1.289 2.199 1.00 0.00 C +HETATM 193 H16R ST C 1 6.408 2.009 2.427 1.00 0.00 H +HETATM 194 H16S ST C 1 8.011 1.401 2.848 1.00 0.00 H +HETATM 195 C115 ST C 1 6.612 -0.192 2.366 1.00 0.00 C +HETATM 196 H15R ST C 1 6.583 -0.523 3.401 1.00 0.00 H +HETATM 197 H15S ST C 1 7.283 -0.793 1.824 1.00 0.00 H +HETATM 198 C114 ST C 1 5.207 -0.352 1.742 1.00 0.00 C +HETATM 199 H14R ST C 1 5.148 0.104 0.707 1.00 0.00 H +HETATM 200 H14S ST C 1 4.472 0.275 2.346 1.00 0.00 H +HETATM 201 C113 ST C 1 4.607 -1.792 1.760 1.00 0.00 C +HETATM 202 H13R ST C 1 4.414 -2.216 2.748 1.00 0.00 H +HETATM 203 H13S ST C 1 3.620 -1.692 1.281 1.00 0.00 H +HETATM 204 C112 ST C 1 5.442 -2.800 0.925 1.00 0.00 C +HETATM 205 H12R ST C 1 6.529 -2.749 1.197 1.00 0.00 H +HETATM 206 H12S ST C 1 5.378 -2.591 -0.158 1.00 0.00 H +HETATM 207 C111 ST C 1 4.929 -4.208 1.316 1.00 0.00 C +HETATM 208 H11R ST C 1 4.853 -4.351 2.419 1.00 0.00 H +HETATM 209 H11S ST C 1 5.476 -4.989 0.821 1.00 0.00 H +HETATM 210 C110 ST C 1 3.455 -4.446 0.896 1.00 0.00 C +HETATM 211 H10R ST C 1 2.853 -3.710 1.424 1.00 0.00 H +HETATM 212 H10S ST C 1 3.144 -5.427 1.145 1.00 0.00 H +HETATM 213 C19 ST C 1 3.133 -4.372 -0.618 1.00 0.00 C +HETATM 214 H9R ST C 1 2.364 -5.100 -0.900 1.00 0.00 H +HETATM 215 H9S ST C 1 4.016 -4.656 -1.175 1.00 0.00 H +HETATM 216 C18 ST C 1 2.687 -3.040 -1.166 1.00 0.00 C +HETATM 217 H8R ST C 1 3.399 -2.247 -1.199 1.00 0.00 H +HETATM 218 H8S ST C 1 2.007 -2.655 -0.419 1.00 0.00 H +HETATM 219 C17 ST C 1 1.876 -3.006 -2.471 1.00 0.00 C +HETATM 220 H7R ST C 1 1.400 -2.030 -2.659 1.00 0.00 H +HETATM 221 H7S ST C 1 1.052 -3.745 -2.327 1.00 0.00 H +HETATM 222 C16 ST C 1 2.694 -3.400 -3.705 1.00 0.00 C +HETATM 223 H6R ST C 1 1.977 -3.426 -4.466 1.00 0.00 H +HETATM 224 H6S ST C 1 3.154 -4.358 -3.657 1.00 0.00 H +HETATM 225 C15 ST C 1 3.733 -2.283 -4.077 1.00 0.00 C +HETATM 226 H5R ST C 1 3.331 -1.344 -3.713 1.00 0.00 H +HETATM 227 H5S ST C 1 3.915 -2.211 -5.137 1.00 0.00 H +HETATM 228 C14 ST C 1 5.182 -2.475 -3.467 1.00 0.00 C +HETATM 229 H4R ST C 1 5.792 -3.034 -4.147 1.00 0.00 H +HETATM 230 H4S ST C 1 5.154 -3.058 -2.512 1.00 0.00 H +HETATM 231 C13 ST C 1 5.897 -1.121 -3.312 1.00 0.00 C +HETATM 232 H3R ST C 1 5.747 -0.402 -4.193 1.00 0.00 H +HETATM 233 H3S ST C 1 6.989 -1.273 -3.312 1.00 0.00 H +HETATM 234 C12 ST C 1 5.462 -0.357 -2.088 1.00 0.00 C +HETATM 235 H2R ST C 1 4.447 -0.669 -1.715 1.00 0.00 H +HETATM 236 H2S ST C 1 6.165 -0.531 -1.218 1.00 0.00 H +TER 237 ST C 1 +ENDMDL +MODEL 5 +HETATM 1 H12T LAL A 1 3.370 -0.139 7.946 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.740 0.413 7.066 1.00 0.00 C +HETATM 3 H12R LAL A 1 4.800 0.179 6.878 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.718 1.487 7.373 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.852 0.334 5.907 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.188 1.055 5.138 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.846 0.774 6.248 1.00 0.00 H +HETATM 8 C110 LAL A 1 2.664 -1.106 5.515 1.00 0.00 C +HETATM 9 H10R LAL A 1 2.344 -1.744 6.372 1.00 0.00 H +HETATM 10 H10S LAL A 1 3.637 -1.546 5.280 1.00 0.00 H +HETATM 11 C19 LAL A 1 1.769 -1.339 4.317 1.00 0.00 C +HETATM 12 H9R LAL A 1 2.345 -0.996 3.427 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.842 -0.773 4.294 1.00 0.00 H +HETATM 14 C18 LAL A 1 1.392 -2.889 4.162 1.00 0.00 C +HETATM 15 H8R LAL A 1 0.872 -3.328 5.048 1.00 0.00 H +HETATM 16 H8S LAL A 1 2.258 -3.532 3.969 1.00 0.00 H +HETATM 17 C17 LAL A 1 0.293 -3.074 3.105 1.00 0.00 C +HETATM 18 H7R LAL A 1 0.698 -2.635 2.164 1.00 0.00 H +HETATM 19 H7S LAL A 1 -0.655 -2.507 3.321 1.00 0.00 H +HETATM 20 C16 LAL A 1 -0.078 -4.598 2.929 1.00 0.00 C +HETATM 21 H6R LAL A 1 -0.569 -4.943 3.789 1.00 0.00 H +HETATM 22 H6S LAL A 1 0.832 -5.076 2.502 1.00 0.00 H +HETATM 23 C15 LAL A 1 -1.265 -4.558 1.902 1.00 0.00 C +HETATM 24 H5R LAL A 1 -1.862 -3.659 2.121 1.00 0.00 H +HETATM 25 H5S LAL A 1 -1.927 -5.440 2.079 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.752 -4.486 0.484 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.304 -5.389 0.163 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.032 -3.750 0.558 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.749 -3.985 -0.638 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.426 -4.843 -0.928 1.00 0.00 H +HETATM 31 H3S LAL A 1 -1.194 -3.743 -1.503 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.579 -2.707 -0.254 1.00 0.00 C +HETATM 33 H2R LAL A 1 -3.258 -2.956 0.611 1.00 0.00 H +HETATM 34 H2S LAL A 1 -3.220 -2.403 -1.068 1.00 0.00 H +HETATM 35 C11 PGR A 2 -1.764 -1.549 0.149 1.00 0.00 C +HETATM 36 O12 PGR A 2 -0.668 -1.339 -0.269 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.405 -0.816 1.035 1.00 0.00 O +HETATM 38 C1 PGR A 2 -2.155 0.622 0.772 1.00 0.00 C +HETATM 39 HR PGR A 2 -2.019 0.802 -0.298 1.00 0.00 H +HETATM 40 HS PGR A 2 -1.219 0.911 1.210 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.407 1.334 1.285 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.532 1.073 2.310 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.722 1.087 0.497 1.00 0.00 C +HETATM 44 HA PGR A 2 -4.709 1.497 -0.570 1.00 0.00 H +HETATM 45 HB PGR A 2 -5.665 1.422 1.006 1.00 0.00 H +HETATM 46 O31 PGR A 2 -4.815 -0.321 0.288 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.177 -1.039 -0.304 1.00 0.00 P +HETATM 48 O32 PGR A 2 -6.765 -1.601 1.099 1.00 0.00 O +HETATM 49 C31 PGR A 2 -6.009 -2.502 2.047 1.00 0.00 C +HETATM 50 H1A PGR A 2 -5.969 -2.127 3.119 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.915 -2.532 1.833 1.00 0.00 H +HETATM 52 C32 PGR A 2 -6.610 -3.904 1.999 1.00 0.00 C +HETATM 53 H2A PGR A 2 -7.690 -3.909 1.788 1.00 0.00 H +HETATM 54 O35 PGR A 2 -6.505 -4.375 3.307 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.624 -4.788 3.277 1.00 0.00 H +HETATM 56 C33 PGR A 2 -5.941 -4.922 1.030 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.311 -5.933 1.161 1.00 0.00 H +HETATM 58 H3B PGR A 2 -6.255 -4.583 -0.008 1.00 0.00 H +HETATM 59 O33 PGR A 2 -5.710 -2.192 -0.997 1.00 0.00 O +HETATM 60 O34 PGR A 2 -7.144 -0.102 -0.913 1.00 0.00 O +HETATM 61 O21 PGR A 2 -3.063 2.634 1.181 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.403 3.556 2.097 1.00 0.00 C +HETATM 63 O22 PGR A 2 -3.758 3.302 3.138 1.00 0.00 O +HETATM 64 O36 PGR A 2 -4.522 -4.917 1.035 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -4.267 -4.132 0.613 1.00 0.00 H +HETATM 66 H14T MY A 3 -2.327 -5.342 5.428 1.00 0.00 H +HETATM 67 C114 MY A 3 -3.236 -5.109 5.898 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.064 -4.865 6.956 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.922 -5.952 5.759 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.923 -3.952 5.164 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.975 -3.784 5.383 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.951 -4.123 4.083 1.00 0.00 H +HETATM 73 C112 MY A 3 -3.167 -2.641 5.530 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.071 -2.775 5.107 1.00 0.00 H +HETATM 75 H12S MY A 3 -3.119 -2.518 6.587 1.00 0.00 H +HETATM 76 C111 MY A 3 -3.857 -1.366 4.921 1.00 0.00 C +HETATM 77 H11R MY A 3 -4.895 -1.319 5.244 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.768 -1.528 3.845 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.095 -0.039 5.270 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.790 -0.058 6.338 1.00 0.00 H +HETATM 81 H10S MY A 3 -3.698 0.828 4.968 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.753 0.078 4.534 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.876 -0.061 3.455 1.00 0.00 H +HETATM 84 H9S MY A 3 -1.168 -0.753 4.944 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.992 1.420 4.831 1.00 0.00 C +HETATM 86 H8R MY A 3 -0.263 1.266 5.688 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.714 2.191 5.116 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.199 1.852 3.570 1.00 0.00 C +HETATM 89 H7R MY A 3 -0.970 2.081 2.801 1.00 0.00 H +HETATM 90 H7S MY A 3 0.514 1.112 3.227 1.00 0.00 H +HETATM 91 C16 MY A 3 0.556 3.153 3.846 1.00 0.00 C +HETATM 92 H6R MY A 3 1.539 3.048 3.501 1.00 0.00 H +HETATM 93 H6S MY A 3 0.604 3.391 4.895 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.091 4.371 3.038 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.357 4.010 2.045 1.00 0.00 H +HETATM 96 H5S MY A 3 0.668 5.115 2.865 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.291 5.016 3.839 1.00 0.00 C +HETATM 98 H4R MY A 3 -0.821 5.702 4.488 1.00 0.00 H +HETATM 99 H4S MY A 3 -1.866 4.321 4.487 1.00 0.00 H +HETATM 100 C13 MY A 3 -2.288 5.706 2.895 1.00 0.00 C +HETATM 101 H3R MY A 3 -1.768 6.650 2.643 1.00 0.00 H +HETATM 102 H3S MY A 3 -3.023 6.060 3.547 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.929 5.036 1.702 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.830 5.555 1.282 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.217 4.891 0.919 1.00 0.00 H +TER 106 MY A 3 +HETATM 107 C116 PA B 1 1.161 5.507 -3.151 1.00 0.00 C +HETATM 108 H16R PA B 1 0.724 6.458 -3.468 1.00 0.00 H +HETATM 109 H16S PA B 1 0.927 4.722 -3.859 1.00 0.00 H +HETATM 110 H16T PA B 1 2.174 5.738 -3.171 1.00 0.00 H +HETATM 111 C115 PA B 1 0.639 5.175 -1.821 1.00 0.00 C +HETATM 112 H15R PA B 1 0.697 5.977 -1.120 1.00 0.00 H +HETATM 113 H15S PA B 1 1.318 4.425 -1.514 1.00 0.00 H +HETATM 114 C114 PA B 1 -0.735 4.507 -1.807 1.00 0.00 C +HETATM 115 H14R PA B 1 -1.123 4.247 -0.763 1.00 0.00 H +HETATM 116 H14S PA B 1 -0.725 3.573 -2.381 1.00 0.00 H +HETATM 117 C113 PA B 1 -1.716 5.454 -2.523 1.00 0.00 C +HETATM 118 H13R PA B 1 -1.633 5.478 -3.689 1.00 0.00 H +HETATM 119 H13S PA B 1 -1.588 6.482 -2.158 1.00 0.00 H +HETATM 120 C112 PA B 1 -3.196 5.195 -2.211 1.00 0.00 C +HETATM 121 H12R PA B 1 -3.757 6.094 -2.469 1.00 0.00 H +HETATM 122 H12S PA B 1 -3.362 5.105 -1.120 1.00 0.00 H +HETATM 123 C111 PA B 1 -4.030 4.123 -2.971 1.00 0.00 C +HETATM 124 H11R PA B 1 -4.145 4.407 -3.965 1.00 0.00 H +HETATM 125 H11S PA B 1 -5.030 4.047 -2.597 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.396 2.701 -2.992 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.239 2.437 -1.959 1.00 0.00 H +HETATM 128 H10S PA B 1 -2.460 2.653 -3.512 1.00 0.00 H +HETATM 129 C19 PA B 1 -4.320 1.586 -3.588 1.00 0.00 C +HETATM 130 H9R PA B 1 -4.714 1.967 -4.498 1.00 0.00 H +HETATM 131 H9S PA B 1 -5.124 1.566 -2.888 1.00 0.00 H +HETATM 132 C18 PA B 1 -3.608 0.185 -3.792 1.00 0.00 C +HETATM 133 H8R PA B 1 -4.316 -0.526 -4.249 1.00 0.00 H +HETATM 134 H8S PA B 1 -3.318 -0.272 -2.862 1.00 0.00 H +HETATM 135 C17 PA B 1 -2.306 0.371 -4.620 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.645 1.048 -4.069 1.00 0.00 H +HETATM 137 H7S PA B 1 -2.432 0.924 -5.545 1.00 0.00 H +HETATM 138 C16 PA B 1 -1.683 -0.982 -4.943 1.00 0.00 C +HETATM 139 H6R PA B 1 -2.146 -1.663 -5.707 1.00 0.00 H +HETATM 140 H6S PA B 1 -1.804 -1.608 -3.974 1.00 0.00 H +HETATM 141 C15 PA B 1 -0.161 -0.963 -5.079 1.00 0.00 C +HETATM 142 H5R PA B 1 0.231 -1.970 -5.186 1.00 0.00 H +HETATM 143 H5S PA B 1 0.123 -0.650 -4.107 1.00 0.00 H +HETATM 144 C14 PA B 1 0.439 -0.137 -6.248 1.00 0.00 C +HETATM 145 H4R PA B 1 0.116 0.876 -6.278 1.00 0.00 H +HETATM 146 H4S PA B 1 0.291 -0.603 -7.210 1.00 0.00 H +HETATM 147 C13 PA B 1 1.944 0.194 -6.198 1.00 0.00 C +HETATM 148 H3R PA B 1 2.140 0.738 -7.099 1.00 0.00 H +HETATM 149 H3S PA B 1 2.493 -0.775 -6.189 1.00 0.00 H +HETATM 150 C12 PA B 1 2.107 1.026 -4.891 1.00 0.00 C +HETATM 151 H2R PA B 1 1.265 1.716 -4.817 1.00 0.00 H +HETATM 152 H2S PA B 1 2.116 0.350 -4.052 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.392 1.825 -4.802 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.481 1.324 -5.109 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.256 3.120 -4.468 1.00 0.00 O +HETATM 156 C1 PGS B 2 4.272 3.671 -3.640 1.00 0.00 C +HETATM 157 HR PGS B 2 5.261 3.328 -4.053 1.00 0.00 H +HETATM 158 HS PGS B 2 4.345 4.771 -3.727 1.00 0.00 H +HETATM 159 C2 PGS B 2 4.137 3.233 -2.153 1.00 0.00 C +HETATM 160 HX PGS B 2 3.150 3.465 -1.854 1.00 0.00 H +HETATM 161 C3 PGS B 2 5.040 4.026 -1.059 1.00 0.00 C +HETATM 162 HA PGS B 2 5.463 3.399 -0.263 1.00 0.00 H +HETATM 163 HB PGS B 2 5.896 4.439 -1.532 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.243 5.097 -0.498 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.450 4.843 0.882 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.523 3.541 0.440 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.698 2.144 0.901 1.00 0.00 C +HETATM 168 H1A PGS B 2 2.599 2.145 2.007 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.701 1.735 0.561 1.00 0.00 H +HETATM 170 C32 PGS B 2 1.469 1.350 0.392 1.00 0.00 C +HETATM 171 H2A PGS B 2 0.535 1.802 0.722 1.00 0.00 H +HETATM 172 O35 PGS B 2 1.485 -0.001 0.947 1.00 0.00 O +HETATM 173 HO5A PGS B 2 0.983 -0.677 0.429 1.00 0.00 H +HETATM 174 C33 PGS B 2 1.495 1.274 -1.212 1.00 0.00 C +HETATM 175 H3A PGS B 2 1.533 2.277 -1.561 1.00 0.00 H +HETATM 176 H3B PGS B 2 2.312 0.597 -1.445 1.00 0.00 H +HETATM 177 O33 PGS B 2 2.635 6.001 1.174 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.413 4.328 1.856 1.00 0.00 O +HETATM 179 O21 PGS B 2 4.264 1.766 -2.083 1.00 0.00 O +HETATM 180 C21 PGS B 2 5.485 1.215 -2.132 1.00 0.00 C +HETATM 181 O22 PGS B 2 6.441 1.878 -2.418 1.00 0.00 O +HETATM 182 O36 PGS B 2 0.252 0.726 -1.637 1.00 0.00 O +HETATM 183 HO6A PGS B 2 0.278 -0.252 -1.479 1.00 0.00 H +TER 184 PGS B 2 +HETATM 185 C118 ST C 1 7.330 2.650 1.606 1.00 0.00 C +HETATM 186 H18R ST C 1 7.479 3.082 0.623 1.00 0.00 H +HETATM 187 H18S ST C 1 8.164 2.837 2.213 1.00 0.00 H +HETATM 188 H18T ST C 1 6.582 3.137 2.166 1.00 0.00 H +HETATM 189 C117 ST C 1 6.957 1.200 1.450 1.00 0.00 C +HETATM 190 H17R ST C 1 7.517 0.704 0.645 1.00 0.00 H +HETATM 191 H17S ST C 1 5.940 1.140 1.062 1.00 0.00 H +HETATM 192 C116 ST C 1 7.108 0.367 2.719 1.00 0.00 C +HETATM 193 H16R ST C 1 6.693 0.939 3.565 1.00 0.00 H +HETATM 194 H16S ST C 1 8.151 0.163 2.863 1.00 0.00 H +HETATM 195 C115 ST C 1 6.552 -1.073 2.627 1.00 0.00 C +HETATM 196 H15R ST C 1 6.607 -1.335 3.612 1.00 0.00 H +HETATM 197 H15S ST C 1 7.046 -1.793 1.974 1.00 0.00 H +HETATM 198 C114 ST C 1 5.021 -1.023 2.129 1.00 0.00 C +HETATM 199 H14R ST C 1 4.922 -0.671 1.122 1.00 0.00 H +HETATM 200 H14S ST C 1 4.458 -0.521 2.927 1.00 0.00 H +HETATM 201 C113 ST C 1 4.576 -2.500 2.236 1.00 0.00 C +HETATM 202 H13R ST C 1 4.719 -2.821 3.225 1.00 0.00 H +HETATM 203 H13S ST C 1 3.485 -2.583 2.001 1.00 0.00 H +HETATM 204 C112 ST C 1 5.174 -3.409 1.234 1.00 0.00 C +HETATM 205 H12R ST C 1 6.145 -3.525 1.701 1.00 0.00 H +HETATM 206 H12S ST C 1 5.274 -3.036 0.198 1.00 0.00 H +HETATM 207 C111 ST C 1 4.579 -4.840 1.303 1.00 0.00 C +HETATM 208 H11R ST C 1 4.573 -5.155 2.285 1.00 0.00 H +HETATM 209 H11S ST C 1 5.267 -5.568 0.725 1.00 0.00 H +HETATM 210 C110 ST C 1 3.091 -4.970 0.734 1.00 0.00 C +HETATM 211 H10R ST C 1 2.403 -4.270 1.330 1.00 0.00 H +HETATM 212 H10S ST C 1 2.776 -6.041 0.899 1.00 0.00 H +HETATM 213 C19 ST C 1 2.811 -4.768 -0.745 1.00 0.00 C +HETATM 214 H9R ST C 1 1.912 -5.309 -1.041 1.00 0.00 H +HETATM 215 H9S ST C 1 3.690 -5.225 -1.327 1.00 0.00 H +HETATM 216 C18 ST C 1 2.764 -3.325 -1.240 1.00 0.00 C +HETATM 217 H8R ST C 1 3.749 -2.928 -1.209 1.00 0.00 H +HETATM 218 H8S ST C 1 2.124 -2.716 -0.648 1.00 0.00 H +HETATM 219 C17 ST C 1 2.173 -3.217 -2.656 1.00 0.00 C +HETATM 220 H7R ST C 1 1.790 -2.156 -2.726 1.00 0.00 H +HETATM 221 H7S ST C 1 1.295 -3.856 -2.808 1.00 0.00 H +HETATM 222 C16 ST C 1 3.182 -3.504 -3.867 1.00 0.00 C +HETATM 223 H6R ST C 1 2.634 -3.863 -4.700 1.00 0.00 H +HETATM 224 H6S ST C 1 3.812 -4.258 -3.449 1.00 0.00 H +HETATM 225 C15 ST C 1 4.046 -2.280 -4.224 1.00 0.00 C +HETATM 226 H5R ST C 1 3.547 -1.316 -3.921 1.00 0.00 H +HETATM 227 H5S ST C 1 4.167 -2.224 -5.287 1.00 0.00 H +HETATM 228 C14 ST C 1 5.509 -2.334 -3.547 1.00 0.00 C +HETATM 229 H4R ST C 1 6.182 -2.712 -4.354 1.00 0.00 H +HETATM 230 H4S ST C 1 5.493 -2.985 -2.687 1.00 0.00 H +HETATM 231 C13 ST C 1 6.040 -0.885 -3.182 1.00 0.00 C +HETATM 232 H3R ST C 1 5.898 -0.293 -4.114 1.00 0.00 H +HETATM 233 H3S ST C 1 7.170 -1.040 -2.979 1.00 0.00 H +HETATM 234 C12 ST C 1 5.386 -0.265 -1.966 1.00 0.00 C +HETATM 235 H2R ST C 1 4.366 -0.624 -1.929 1.00 0.00 H +HETATM 236 H2S ST C 1 5.855 -0.543 -1.107 1.00 0.00 H +TER 237 ST C 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 4 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 +CONECT 36 35 +CONECT 37 35 38 +CONECT 38 37 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 61 +CONECT 42 41 +CONECT 43 41 44 45 46 +CONECT 44 43 +CONECT 45 43 +CONECT 46 43 47 +CONECT 47 46 48 59 60 +CONECT 48 47 49 +CONECT 49 48 50 51 52 +CONECT 50 49 +CONECT 51 49 +CONECT 52 49 53 54 56 +CONECT 53 52 +CONECT 54 52 55 +CONECT 55 54 +CONECT 56 52 57 58 64 +CONECT 57 56 +CONECT 58 56 +CONECT 59 47 +CONECT 60 47 +CONECT 61 41 62 +CONECT 62 61 63 103 +CONECT 63 62 +CONECT 64 56 65 +CONECT 65 64 +CONECT 66 67 +CONECT 67 66 68 69 70 +CONECT 68 67 +CONECT 69 67 +CONECT 70 67 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 70 74 75 76 +CONECT 74 73 +CONECT 75 73 +CONECT 76 73 77 78 79 +CONECT 77 76 +CONECT 78 76 +CONECT 79 76 80 81 82 +CONECT 80 79 +CONECT 81 79 +CONECT 82 79 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 86 87 88 +CONECT 86 85 +CONECT 87 85 +CONECT 88 85 89 90 91 +CONECT 89 88 +CONECT 90 88 +CONECT 91 88 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 62 100 104 105 +CONECT 104 103 +CONECT 105 103 +CONECT 107 108 109 110 111 +CONECT 108 107 +CONECT 109 107 +CONECT 110 107 +CONECT 111 107 112 113 114 +CONECT 112 111 +CONECT 113 111 +CONECT 114 111 115 116 117 +CONECT 115 114 +CONECT 116 114 +CONECT 117 114 118 119 120 +CONECT 118 117 +CONECT 119 117 +CONECT 120 117 121 122 123 +CONECT 121 120 +CONECT 122 120 +CONECT 123 120 124 125 126 +CONECT 124 123 +CONECT 125 123 +CONECT 126 123 127 128 129 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 134 135 +CONECT 133 132 +CONECT 134 132 +CONECT 135 132 136 137 138 +CONECT 136 135 +CONECT 137 135 +CONECT 138 135 139 140 141 +CONECT 139 138 +CONECT 140 138 +CONECT 141 138 142 143 144 +CONECT 142 141 +CONECT 143 141 +CONECT 144 141 145 146 147 +CONECT 145 144 +CONECT 146 144 +CONECT 147 144 148 149 150 +CONECT 148 147 +CONECT 149 147 +CONECT 150 147 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 +CONECT 154 153 +CONECT 155 153 156 +CONECT 156 155 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 179 +CONECT 160 159 +CONECT 161 159 162 163 164 +CONECT 162 161 +CONECT 163 161 +CONECT 164 161 165 +CONECT 165 164 166 177 178 +CONECT 166 165 167 +CONECT 167 166 168 169 170 +CONECT 168 167 +CONECT 169 167 +CONECT 170 167 171 172 174 +CONECT 171 170 +CONECT 172 170 173 +CONECT 173 172 +CONECT 174 170 175 176 182 +CONECT 175 174 +CONECT 176 174 +CONECT 177 165 +CONECT 178 165 +CONECT 179 159 180 +CONECT 180 179 181 234 +CONECT 181 180 +CONECT 182 174 183 +CONECT 183 182 +CONECT 185 186 187 188 189 +CONECT 186 185 +CONECT 187 185 +CONECT 188 185 +CONECT 189 185 190 191 192 +CONECT 190 189 +CONECT 191 189 +CONECT 192 189 193 194 195 +CONECT 193 192 +CONECT 194 192 +CONECT 195 192 196 197 198 +CONECT 196 195 +CONECT 197 195 +CONECT 198 195 199 200 201 +CONECT 199 198 +CONECT 200 198 +CONECT 201 198 202 203 204 +CONECT 202 201 +CONECT 203 201 +CONECT 204 201 205 206 207 +CONECT 205 204 +CONECT 206 204 +CONECT 207 204 208 209 210 +CONECT 208 207 +CONECT 209 207 +CONECT 210 207 211 212 213 +CONECT 211 210 +CONECT 212 210 +CONECT 213 210 214 215 216 +CONECT 214 213 +CONECT 215 213 +CONECT 216 213 217 218 219 +CONECT 217 216 +CONECT 218 216 +CONECT 219 216 220 221 222 +CONECT 220 219 +CONECT 221 219 +CONECT 222 219 223 224 225 +CONECT 223 222 +CONECT 224 222 +CONECT 225 222 226 227 228 +CONECT 226 225 +CONECT 227 225 +CONECT 228 225 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 180 231 235 236 +CONECT 235 234 +CONECT 236 234 +END diff --git a/amber/test/cases/nucleic.01/test.0.leap b/amber/test/cases/nucleic.01/test.0.leap new file mode 100644 index 00000000..e4a014ee --- /dev/null +++ b/amber/test/cases/nucleic.01/test.0.leap @@ -0,0 +1,16 @@ +source leaprc.DNA.OL15 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.1.leap b/amber/test/cases/nucleic.01/test.1.leap new file mode 100644 index 00000000..424af5cf --- /dev/null +++ b/amber/test/cases/nucleic.01/test.1.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.DNA.bsc0 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.10.leap b/amber/test/cases/nucleic.01/test.10.leap new file mode 100644 index 00000000..51866283 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.10.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.11.leap b/amber/test/cases/nucleic.01/test.11.leap new file mode 100644 index 00000000..09339717 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.11.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.12.leap b/amber/test/cases/nucleic.01/test.12.leap new file mode 100644 index 00000000..868ec53b --- /dev/null +++ b/amber/test/cases/nucleic.01/test.12.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.13.leap b/amber/test/cases/nucleic.01/test.13.leap new file mode 100644 index 00000000..0b4f9d78 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.13.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.14.leap b/amber/test/cases/nucleic.01/test.14.leap new file mode 100644 index 00000000..ab51a7c1 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.14.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.15.leap b/amber/test/cases/nucleic.01/test.15.leap new file mode 100644 index 00000000..54f678bc --- /dev/null +++ b/amber/test/cases/nucleic.01/test.15.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.16.leap b/amber/test/cases/nucleic.01/test.16.leap new file mode 100644 index 00000000..35ed9990 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.16.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.17.leap b/amber/test/cases/nucleic.01/test.17.leap new file mode 100644 index 00000000..a9ea84b1 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.17.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.18.leap b/amber/test/cases/nucleic.01/test.18.leap new file mode 100644 index 00000000..c0c16271 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.18.leap @@ -0,0 +1,16 @@ +source leaprc.ffPM3 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.19.leap b/amber/test/cases/nucleic.01/test.19.leap new file mode 100644 index 00000000..a73c8aa5 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.19.leap @@ -0,0 +1,16 @@ +source leaprc.RNA.ROC +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.2.leap b/amber/test/cases/nucleic.01/test.2.leap new file mode 100644 index 00000000..7d1c4bf1 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.2.leap @@ -0,0 +1,16 @@ +source leaprc.DNA.bsc1 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.3.leap b/amber/test/cases/nucleic.01/test.3.leap new file mode 100644 index 00000000..4825b2df --- /dev/null +++ b/amber/test/cases/nucleic.01/test.3.leap @@ -0,0 +1,16 @@ +source leaprc.DNA.OL21 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.4.leap b/amber/test/cases/nucleic.01/test.4.leap new file mode 100644 index 00000000..55af44d7 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.4.leap @@ -0,0 +1,16 @@ +source leaprc.ffAM1 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.5.leap b/amber/test/cases/nucleic.01/test.5.leap new file mode 100644 index 00000000..653476ca --- /dev/null +++ b/amber/test/cases/nucleic.01/test.5.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.6.leap b/amber/test/cases/nucleic.01/test.6.leap new file mode 100644 index 00000000..f0e36c1b --- /dev/null +++ b/amber/test/cases/nucleic.01/test.6.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.7.leap b/amber/test/cases/nucleic.01/test.7.leap new file mode 100644 index 00000000..c7066f4e --- /dev/null +++ b/amber/test/cases/nucleic.01/test.7.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.8.leap b/amber/test/cases/nucleic.01/test.8.leap new file mode 100644 index 00000000..ec1d4346 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.8.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.9.leap b/amber/test/cases/nucleic.01/test.9.leap new file mode 100644 index 00000000..5dc8a4f3 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.9.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { DA5 DA DA DC DG DT DA DA3 } +chain_2 = sequence { DA5 DA DA3 } +chain_3 = sequence { DC5 DC DC3 } +chain_4 = sequence { DG5 DG DG3 } +chain_5 = sequence { DT5 DT DT3 } +chain_6 = sequence { DAN } +chain_7 = sequence { DCN } +chain_8 = sequence { DGN } +chain_9 = sequence { DTN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.01/test.json b/amber/test/cases/nucleic.01/test.json new file mode 100644 index 00000000..5b870f1d --- /dev/null +++ b/amber/test/cases/nucleic.01/test.json @@ -0,0 +1,162 @@ +[ + [ + [ + "leaprc.DNA.OL15" + ], + [ + "DNA.OL15.xml" + ] + ], + [ + [ + "oldff/leaprc.DNA.bsc0" + ], + [ + "DNA.bsc0.xml" + ] + ], + [ + [ + "leaprc.DNA.bsc1" + ], + [ + "DNA.bsc1.xml" + ] + ], + [ + [ + "leaprc.DNA.OL21" + ], + [ + "DNA.OL21.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/nucleic.01/test.pdb b/amber/test/cases/nucleic.01/test.pdb new file mode 100644 index 00000000..4ff45de2 --- /dev/null +++ b/amber/test/cases/nucleic.01/test.pdb @@ -0,0 +1,3950 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 HO5' DA A 1 -10.151 -9.946 5.254 1.00 0.00 H +ATOM 2 O5' DA A 1 -11.011 -9.434 5.529 1.00 0.00 O +ATOM 3 C5' DA A 1 -11.164 -8.091 5.083 1.00 0.00 C +ATOM 4 H5' DA A 1 -10.611 -7.432 5.731 1.00 0.00 H +ATOM 5 H5'' DA A 1 -12.240 -7.934 5.188 1.00 0.00 H +ATOM 6 C4' DA A 1 -10.833 -7.789 3.634 1.00 0.00 C +ATOM 7 H4' DA A 1 -11.614 -7.115 3.257 1.00 0.00 H +ATOM 8 O4' DA A 1 -9.525 -7.211 3.630 1.00 0.00 O +ATOM 9 C1' DA A 1 -9.167 -7.066 2.168 1.00 0.00 C +ATOM 10 H1' DA A 1 -9.694 -6.116 1.822 1.00 0.00 H +ATOM 11 N9 DA A 1 -7.618 -6.999 2.096 1.00 0.00 N +ATOM 12 C8 DA A 1 -6.714 -6.152 2.637 1.00 0.00 C +ATOM 13 H8 DA A 1 -7.160 -5.574 3.292 1.00 0.00 H +ATOM 14 N7 DA A 1 -5.471 -6.212 2.360 1.00 0.00 N +ATOM 15 C5 DA A 1 -5.490 -7.040 1.268 1.00 0.00 C +ATOM 16 C6 DA A 1 -4.595 -7.549 0.317 1.00 0.00 C +ATOM 17 N6 DA A 1 -3.305 -7.045 0.290 1.00 0.00 N +ATOM 18 H61 DA A 1 -2.868 -7.043 -0.578 1.00 0.00 H +ATOM 19 H62 DA A 1 -2.990 -6.302 0.876 1.00 0.00 H +ATOM 20 N1 DA A 1 -4.898 -8.325 -0.774 1.00 0.00 N +ATOM 21 C2 DA A 1 -6.226 -8.740 -0.830 1.00 0.00 C +ATOM 22 H2 DA A 1 -6.367 -9.275 -1.693 1.00 0.00 H +ATOM 23 N3 DA A 1 -7.198 -8.449 -0.022 1.00 0.00 N +ATOM 24 C4 DA A 1 -6.890 -7.538 1.013 1.00 0.00 C +ATOM 25 C3' DA A 1 -10.870 -8.854 2.550 1.00 0.00 C +ATOM 26 H3' DA A 1 -10.696 -9.750 3.021 1.00 0.00 H +ATOM 27 C2' DA A 1 -9.770 -8.326 1.684 1.00 0.00 C +ATOM 28 H2' DA A 1 -9.016 -9.269 1.337 1.00 0.00 H +ATOM 29 H2'' DA A 1 -10.318 -7.947 0.837 1.00 0.00 H +ATOM 30 O3' DA A 1 -12.063 -9.234 1.718 1.00 0.00 O +ATOM 31 P DA A 2 -13.631 -8.655 1.792 1.00 0.00 P +ATOM 32 OP1 DA A 2 -14.085 -8.170 3.107 1.00 0.00 O +ATOM 33 OP2 DA A 2 -14.406 -9.823 1.199 1.00 0.00 O +ATOM 34 O5' DA A 2 -13.640 -7.499 0.627 1.00 0.00 O +ATOM 35 C5' DA A 2 -12.904 -6.345 0.745 1.00 0.00 C +ATOM 36 H5' DA A 2 -12.017 -6.862 0.974 1.00 0.00 H +ATOM 37 H5'' DA A 2 -13.175 -5.724 1.484 1.00 0.00 H +ATOM 38 C4' DA A 2 -13.206 -5.535 -0.550 1.00 0.00 C +ATOM 39 H4' DA A 2 -13.932 -6.249 -1.001 1.00 0.00 H +ATOM 40 O4' DA A 2 -13.787 -4.297 -0.341 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.482 -3.386 -1.425 1.00 0.00 C +ATOM 42 H1' DA A 2 -14.209 -3.502 -2.219 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.221 -1.946 -1.020 1.00 0.00 N +ATOM 44 C8 DA A 2 -12.467 -1.457 0.105 1.00 0.00 C +ATOM 45 H8 DA A 2 -12.071 -2.271 0.738 1.00 0.00 H +ATOM 46 N7 DA A 2 -12.357 -0.145 0.178 1.00 0.00 N +ATOM 47 C5 DA A 2 -12.741 0.212 -1.140 1.00 0.00 C +ATOM 48 C6 DA A 2 -12.847 1.413 -1.798 1.00 0.00 C +ATOM 49 N6 DA A 2 -12.174 2.556 -1.468 1.00 0.00 N +ATOM 50 H61 DA A 2 -12.126 3.158 -2.254 1.00 0.00 H +ATOM 51 H62 DA A 2 -11.426 2.326 -0.895 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.484 1.601 -2.971 1.00 0.00 N +ATOM 53 C2 DA A 2 -13.863 0.468 -3.556 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.125 0.329 -4.512 1.00 0.00 H +ATOM 55 N3 DA A 2 -13.847 -0.842 -3.019 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.326 -0.830 -1.853 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.225 -5.494 -1.641 1.00 0.00 C +ATOM 58 H3' DA A 2 -11.180 -5.923 -1.393 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.208 -4.103 -1.995 1.00 0.00 C +ATOM 60 H2' DA A 2 -11.372 -3.708 -1.588 1.00 0.00 H +ATOM 61 H2'' DA A 2 -12.006 -3.871 -2.986 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.691 -6.211 -2.812 1.00 0.00 O +ATOM 63 P DA A 3 -11.781 -6.455 -4.253 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.966 -5.147 -5.011 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.236 -7.748 -4.834 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.230 -6.564 -3.900 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.307 -5.568 -3.701 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.588 -5.592 -4.525 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.812 -4.644 -3.555 1.00 0.00 H +ATOM 70 C4' DA A 3 -8.449 -5.702 -2.465 1.00 0.00 C +ATOM 71 H4' DA A 3 -9.061 -6.142 -1.779 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.200 -6.346 -2.927 1.00 0.00 O +ATOM 73 C1' DA A 3 -6.054 -5.634 -2.664 1.00 0.00 C +ATOM 74 H1' DA A 3 -5.609 -6.127 -1.805 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.030 -5.576 -3.613 1.00 0.00 N +ATOM 76 C8 DA A 3 -5.046 -5.466 -5.019 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.884 -5.202 -5.423 1.00 0.00 H +ATOM 78 N7 DA A 3 -4.010 -5.204 -5.690 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.055 -5.061 -4.639 1.00 0.00 C +ATOM 80 C6 DA A 3 -1.754 -4.797 -4.526 1.00 0.00 C +ATOM 81 N6 DA A 3 -1.054 -4.266 -5.371 1.00 0.00 N +ATOM 82 H61 DA A 3 -0.386 -3.810 -4.776 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.681 -3.804 -6.081 1.00 0.00 H +ATOM 84 N1 DA A 3 -1.121 -4.910 -3.296 1.00 0.00 N +ATOM 85 C2 DA A 3 -1.735 -5.273 -2.363 1.00 0.00 C +ATOM 86 H2 DA A 3 -1.179 -5.458 -1.428 1.00 0.00 H +ATOM 87 N3 DA A 3 -3.077 -5.503 -2.188 1.00 0.00 N +ATOM 88 C4 DA A 3 -3.665 -5.371 -3.356 1.00 0.00 C +ATOM 89 C3' DA A 3 -7.907 -4.437 -1.734 1.00 0.00 C +ATOM 90 H3' DA A 3 -8.482 -3.752 -1.952 1.00 0.00 H +ATOM 91 C2' DA A 3 -6.555 -4.130 -2.400 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.941 -3.705 -3.364 1.00 0.00 H +ATOM 93 H2'' DA A 3 -5.998 -3.399 -1.705 1.00 0.00 H +ATOM 94 O3' DA A 3 -7.693 -4.564 -0.279 1.00 0.00 O +ATOM 95 P DC A 4 -8.545 -3.532 0.710 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.630 -4.108 2.087 1.00 0.00 O +ATOM 97 OP2 DC A 4 -9.725 -3.030 -0.012 1.00 0.00 O +ATOM 98 O5' DC A 4 -7.512 -2.309 0.937 1.00 0.00 O +ATOM 99 C5' DC A 4 -7.284 -1.343 -0.038 1.00 0.00 C +ATOM 100 H5' DC A 4 -6.228 -0.854 0.327 1.00 0.00 H +ATOM 101 H5'' DC A 4 -7.023 -1.856 -0.903 1.00 0.00 H +ATOM 102 C4' DC A 4 -8.374 -0.194 -0.012 1.00 0.00 C +ATOM 103 H4' DC A 4 -9.105 -0.609 -0.708 1.00 0.00 H +ATOM 104 O4' DC A 4 -9.028 -0.018 1.198 1.00 0.00 O +ATOM 105 C1' DC A 4 -8.604 1.151 1.715 1.00 0.00 C +ATOM 106 H1' DC A 4 -9.354 1.843 1.947 1.00 0.00 H +ATOM 107 N1 DC A 4 -7.785 1.038 2.979 1.00 0.00 N +ATOM 108 C6 DC A 4 -6.405 0.589 2.905 1.00 0.00 C +ATOM 109 H6 DC A 4 -6.107 0.685 1.842 1.00 0.00 H +ATOM 110 C5 DC A 4 -5.846 -0.066 3.944 1.00 0.00 C +ATOM 111 H5 DC A 4 -4.829 -0.437 3.824 1.00 0.00 H +ATOM 112 C4 DC A 4 -6.689 -0.026 5.056 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.187 -0.365 6.188 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.145 -0.365 6.099 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.713 -0.080 7.035 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.816 0.530 5.301 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.452 1.133 4.184 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.487 1.645 4.465 1.00 0.00 O +ATOM 119 C3' DC A 4 -8.145 1.179 -0.620 1.00 0.00 C +ATOM 120 H3' DC A 4 -7.176 0.959 -1.107 1.00 0.00 H +ATOM 121 C2' DC A 4 -7.967 2.024 0.624 1.00 0.00 C +ATOM 122 H2' DC A 4 -6.985 2.157 0.770 1.00 0.00 H +ATOM 123 H2'' DC A 4 -8.389 3.000 0.467 1.00 0.00 H +ATOM 124 O3' DC A 4 -9.156 1.789 -1.471 1.00 0.00 O +ATOM 125 P DG A 5 -9.298 1.319 -2.985 1.00 0.00 P +ATOM 126 OP1 DG A 5 -9.641 2.654 -3.654 1.00 0.00 O +ATOM 127 OP2 DG A 5 -10.322 0.301 -2.907 1.00 0.00 O +ATOM 128 O5' DG A 5 -7.947 0.514 -3.575 1.00 0.00 O +ATOM 129 C5' DG A 5 -6.697 1.223 -3.961 1.00 0.00 C +ATOM 130 H5' DG A 5 -6.071 1.271 -3.236 1.00 0.00 H +ATOM 131 H5'' DG A 5 -6.756 2.389 -4.179 1.00 0.00 H +ATOM 132 C4' DG A 5 -5.997 0.263 -4.959 1.00 0.00 C +ATOM 133 H4' DG A 5 -5.775 -0.656 -4.573 1.00 0.00 H +ATOM 134 O4' DG A 5 -6.934 0.134 -5.934 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.602 1.140 -6.976 1.00 0.00 C +ATOM 136 H1' DG A 5 -6.618 0.428 -7.891 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.697 2.227 -7.259 1.00 0.00 N +ATOM 138 C8 DG A 5 -7.512 3.543 -7.566 1.00 0.00 C +ATOM 139 H8 DG A 5 -6.531 3.978 -7.569 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.552 4.295 -7.524 1.00 0.00 N +ATOM 141 C5 DG A 5 -9.517 3.401 -7.018 1.00 0.00 C +ATOM 142 C6 DG A 5 -10.926 3.517 -6.537 1.00 0.00 C +ATOM 143 O6 DG A 5 -11.678 4.500 -6.489 1.00 0.00 O +ATOM 144 N1 DG A 5 -11.292 2.349 -5.944 1.00 0.00 N +ATOM 145 H1 DG A 5 -11.682 2.521 -5.095 1.00 0.00 H +ATOM 146 C2 DG A 5 -10.694 1.190 -6.108 1.00 0.00 C +ATOM 147 N2 DG A 5 -11.246 0.251 -5.411 1.00 0.00 N +ATOM 148 H21 DG A 5 -11.249 0.344 -4.421 1.00 0.00 H +ATOM 149 H22 DG A 5 -10.640 -0.580 -5.482 1.00 0.00 H +ATOM 150 N3 DG A 5 -9.607 0.897 -6.726 1.00 0.00 N +ATOM 151 C4 DG A 5 -9.007 2.086 -6.986 1.00 0.00 C +ATOM 152 C3' DG A 5 -4.624 0.716 -5.610 1.00 0.00 C +ATOM 153 H3' DG A 5 -4.102 1.293 -4.857 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.222 1.712 -6.665 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.037 2.697 -6.350 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.623 1.551 -7.465 1.00 0.00 H +ATOM 157 O3' DG A 5 -3.993 -0.158 -6.362 1.00 0.00 O +ATOM 158 P DT A 6 -3.738 -1.732 -6.093 1.00 0.00 P +ATOM 159 OP1 DT A 6 -2.386 -2.234 -6.470 1.00 0.00 O +ATOM 160 OP2 DT A 6 -4.958 -2.389 -6.601 1.00 0.00 O +ATOM 161 O5' DT A 6 -3.799 -1.968 -4.519 1.00 0.00 O +ATOM 162 C5' DT A 6 -2.742 -1.453 -3.624 1.00 0.00 C +ATOM 163 H5' DT A 6 -2.195 -2.363 -3.595 1.00 0.00 H +ATOM 164 H5'' DT A 6 -2.243 -0.366 -4.111 1.00 0.00 H +ATOM 165 C4' DT A 6 -3.421 -1.189 -2.314 1.00 0.00 C +ATOM 166 H4' DT A 6 -4.311 -0.342 -2.420 1.00 0.00 H +ATOM 167 O4' DT A 6 -3.510 -2.205 -1.327 1.00 0.00 O +ATOM 168 C1' DT A 6 -3.356 -1.601 -0.100 1.00 0.00 C +ATOM 169 H1' DT A 6 -4.322 -0.992 0.114 1.00 0.00 H +ATOM 170 N1 DT A 6 -3.261 -2.616 1.053 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.315 -2.725 1.949 1.00 0.00 C +ATOM 172 H6 DT A 6 -5.125 -2.196 1.899 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.043 -3.404 3.091 1.00 0.00 C +ATOM 174 C7 DT A 6 -4.956 -3.393 4.256 1.00 0.00 C +ATOM 175 H71 DT A 6 -6.023 -3.220 3.855 1.00 0.00 H +ATOM 176 H72 DT A 6 -5.145 -4.389 4.726 1.00 0.00 H +ATOM 177 H73 DT A 6 -4.790 -2.344 4.751 1.00 0.00 H +ATOM 178 C4 DT A 6 -2.948 -4.410 3.147 1.00 0.00 C +ATOM 179 O4 DT A 6 -2.866 -5.300 3.965 1.00 0.00 O +ATOM 180 N3 DT A 6 -2.199 -4.454 2.127 1.00 0.00 N +ATOM 181 H3 DT A 6 -1.326 -5.130 2.118 1.00 0.00 H +ATOM 182 C2 DT A 6 -2.166 -3.508 1.083 1.00 0.00 C +ATOM 183 O2 DT A 6 -1.327 -3.710 0.129 1.00 0.00 O +ATOM 184 C3' DT A 6 -2.217 -0.411 -1.657 1.00 0.00 C +ATOM 185 H3' DT A 6 -1.283 -0.354 -2.103 1.00 0.00 H +ATOM 186 C2' DT A 6 -2.215 -0.726 -0.203 1.00 0.00 C +ATOM 187 H2' DT A 6 -1.266 -1.177 0.041 1.00 0.00 H +ATOM 188 H2'' DT A 6 -2.197 0.151 0.604 1.00 0.00 H +ATOM 189 O3' DT A 6 -2.421 1.066 -1.723 1.00 0.00 O +ATOM 190 P DA A 7 -3.401 2.063 -1.025 1.00 0.00 P +ATOM 191 OP1 DA A 7 -2.855 2.988 0.032 1.00 0.00 O +ATOM 192 OP2 DA A 7 -4.505 1.205 -0.652 1.00 0.00 O +ATOM 193 O5' DA A 7 -3.857 2.960 -2.323 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.001 3.861 -3.033 1.00 0.00 C +ATOM 195 H5' DA A 7 -2.940 4.823 -2.630 1.00 0.00 H +ATOM 196 H5'' DA A 7 -1.929 3.444 -3.074 1.00 0.00 H +ATOM 197 C4' DA A 7 -3.727 4.027 -4.400 1.00 0.00 C +ATOM 198 H4' DA A 7 -3.192 3.303 -4.992 1.00 0.00 H +ATOM 199 O4' DA A 7 -5.120 4.023 -4.160 1.00 0.00 O +ATOM 200 C1' DA A 7 -5.483 5.359 -3.892 1.00 0.00 C +ATOM 201 H1' DA A 7 -6.201 5.424 -4.651 1.00 0.00 H +ATOM 202 N9 DA A 7 -5.917 5.678 -2.527 1.00 0.00 N +ATOM 203 C8 DA A 7 -6.489 4.744 -1.745 1.00 0.00 C +ATOM 204 H8 DA A 7 -6.639 3.746 -2.258 1.00 0.00 H +ATOM 205 N7 DA A 7 -7.004 5.276 -0.707 1.00 0.00 N +ATOM 206 C5 DA A 7 -6.611 6.632 -0.752 1.00 0.00 C +ATOM 207 C6 DA A 7 -6.546 7.653 0.180 1.00 0.00 C +ATOM 208 N6 DA A 7 -6.957 7.615 1.379 1.00 0.00 N +ATOM 209 H61 DA A 7 -6.680 8.274 1.855 1.00 0.00 H +ATOM 210 H62 DA A 7 -7.030 6.636 1.751 1.00 0.00 H +ATOM 211 N1 DA A 7 -6.089 8.871 -0.085 1.00 0.00 N +ATOM 212 C2 DA A 7 -5.406 8.927 -1.214 1.00 0.00 C +ATOM 213 H2 DA A 7 -5.260 9.922 -1.611 1.00 0.00 H +ATOM 214 N3 DA A 7 -5.269 8.080 -2.219 1.00 0.00 N +ATOM 215 C4 DA A 7 -5.844 6.900 -1.885 1.00 0.00 C +ATOM 216 C3' DA A 7 -3.473 5.313 -5.307 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.434 5.644 -5.418 1.00 0.00 H +ATOM 218 C2' DA A 7 -4.393 6.185 -4.581 1.00 0.00 C +ATOM 219 H2' DA A 7 -3.713 6.583 -3.815 1.00 0.00 H +ATOM 220 H2'' DA A 7 -4.866 7.121 -5.041 1.00 0.00 H +ATOM 221 O3' DA A 7 -4.041 5.086 -6.549 1.00 0.00 O +ATOM 222 P DA A 8 -3.841 5.983 -7.810 1.00 0.00 P +ATOM 223 OP1 DA A 8 -3.234 7.316 -7.401 1.00 0.00 O +ATOM 224 OP2 DA A 8 -5.041 6.022 -8.711 1.00 0.00 O +ATOM 225 O5' DA A 8 -2.752 5.177 -8.655 1.00 0.00 O +ATOM 226 C5' DA A 8 -1.418 4.879 -8.143 1.00 0.00 C +ATOM 227 H5' DA A 8 -1.010 5.504 -7.466 1.00 0.00 H +ATOM 228 H5'' DA A 8 -1.435 3.948 -7.541 1.00 0.00 H +ATOM 229 C4' DA A 8 -0.310 4.819 -9.249 1.00 0.00 C +ATOM 230 H4' DA A 8 -0.594 5.706 -9.943 1.00 0.00 H +ATOM 231 O4' DA A 8 0.888 5.096 -8.707 1.00 0.00 O +ATOM 232 C1' DA A 8 1.568 3.883 -8.434 1.00 0.00 C +ATOM 233 H1' DA A 8 2.651 4.114 -8.593 1.00 0.00 H +ATOM 234 N9 DA A 8 1.402 3.695 -6.867 1.00 0.00 N +ATOM 235 C8 DA A 8 1.889 4.486 -5.974 1.00 0.00 C +ATOM 236 H8 DA A 8 2.563 5.346 -6.162 1.00 0.00 H +ATOM 237 N7 DA A 8 1.639 4.196 -4.784 1.00 0.00 N +ATOM 238 C5 DA A 8 0.730 3.049 -4.869 1.00 0.00 C +ATOM 239 C6 DA A 8 0.175 2.079 -4.092 1.00 0.00 C +ATOM 240 N6 DA A 8 0.218 2.335 -2.683 1.00 0.00 N +ATOM 241 H61 DA A 8 0.435 3.271 -2.326 1.00 0.00 H +ATOM 242 H62 DA A 8 -0.426 1.827 -2.191 1.00 0.00 H +ATOM 243 N1 DA A 8 -0.501 1.086 -4.489 1.00 0.00 N +ATOM 244 C2 DA A 8 -0.631 0.992 -5.837 1.00 0.00 C +ATOM 245 H2 DA A 8 -1.029 0.171 -6.156 1.00 0.00 H +ATOM 246 N3 DA A 8 -0.193 1.815 -6.776 1.00 0.00 N +ATOM 247 C4 DA A 8 0.637 2.752 -6.223 1.00 0.00 C +ATOM 248 C3' DA A 8 -0.192 3.536 -10.052 1.00 0.00 C +ATOM 249 H3' DA A 8 -1.001 2.900 -9.822 1.00 0.00 H +ATOM 250 C2' DA A 8 1.046 2.808 -9.431 1.00 0.00 C +ATOM 251 H2' DA A 8 0.904 1.915 -8.812 1.00 0.00 H +ATOM 252 H2'' DA A 8 1.809 2.722 -10.242 1.00 0.00 H +ATOM 253 O3' DA A 8 -0.120 3.657 -11.516 1.00 0.00 O +ATOM 254 HO3' DA A 8 -0.443 4.480 -12.033 1.00 0.00 H +TER 255 DA A 8 +ATOM 256 HO5' DA B 1 -6.772 -0.484 10.746 1.00 0.00 H +ATOM 257 O5' DA B 1 -7.094 0.169 11.405 1.00 0.00 O +ATOM 258 C5' DA B 1 -6.303 1.270 11.049 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.283 0.838 11.135 1.00 0.00 H +ATOM 260 H5'' DA B 1 -6.453 2.123 11.736 1.00 0.00 H +ATOM 261 C4' DA B 1 -6.504 1.884 9.611 1.00 0.00 C +ATOM 262 H4' DA B 1 -7.543 2.044 9.310 1.00 0.00 H +ATOM 263 O4' DA B 1 -5.741 1.118 8.687 1.00 0.00 O +ATOM 264 C1' DA B 1 -4.454 1.561 8.634 1.00 0.00 C +ATOM 265 H1' DA B 1 -3.884 0.912 9.172 1.00 0.00 H +ATOM 266 N9 DA B 1 -3.915 1.615 7.161 1.00 0.00 N +ATOM 267 C8 DA B 1 -3.877 2.624 6.209 1.00 0.00 C +ATOM 268 H8 DA B 1 -4.171 3.644 6.560 1.00 0.00 H +ATOM 269 N7 DA B 1 -3.459 2.307 4.985 1.00 0.00 N +ATOM 270 C5 DA B 1 -2.994 1.029 5.258 1.00 0.00 C +ATOM 271 C6 DA B 1 -2.387 0.136 4.425 1.00 0.00 C +ATOM 272 N6 DA B 1 -2.117 0.326 3.156 1.00 0.00 N +ATOM 273 H61 DA B 1 -1.769 -0.538 2.562 1.00 0.00 H +ATOM 274 H62 DA B 1 -2.490 1.275 2.897 1.00 0.00 H +ATOM 275 N1 DA B 1 -2.152 -1.157 4.865 1.00 0.00 N +ATOM 276 C2 DA B 1 -2.516 -1.502 6.027 1.00 0.00 C +ATOM 277 H2 DA B 1 -2.371 -2.461 6.259 1.00 0.00 H +ATOM 278 N3 DA B 1 -3.074 -0.704 6.964 1.00 0.00 N +ATOM 279 C4 DA B 1 -3.283 0.567 6.495 1.00 0.00 C +ATOM 280 C3' DA B 1 -5.936 3.186 9.497 1.00 0.00 C +ATOM 281 H3' DA B 1 -6.374 3.724 8.748 1.00 0.00 H +ATOM 282 C2' DA B 1 -4.421 3.004 9.111 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.010 3.826 8.618 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.844 2.969 9.949 1.00 0.00 H +ATOM 285 O3' DA B 1 -6.118 4.161 10.556 1.00 0.00 O +ATOM 286 P DA B 2 -7.511 4.981 10.876 1.00 0.00 P +ATOM 287 OP1 DA B 2 -7.473 5.381 12.293 1.00 0.00 O +ATOM 288 OP2 DA B 2 -8.666 4.333 10.309 1.00 0.00 O +ATOM 289 O5' DA B 2 -7.363 6.409 10.101 1.00 0.00 O +ATOM 290 C5' DA B 2 -7.278 6.351 8.678 1.00 0.00 C +ATOM 291 H5' DA B 2 -7.429 5.215 8.359 1.00 0.00 H +ATOM 292 H5'' DA B 2 -8.175 6.819 8.592 1.00 0.00 H +ATOM 293 C4' DA B 2 -6.053 6.886 7.989 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.131 6.806 8.627 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.850 6.190 6.735 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.065 7.091 5.868 1.00 0.00 C +ATOM 297 H1' DA B 2 -4.041 6.985 6.264 1.00 0.00 H +ATOM 298 N9 DA B 2 -5.001 6.415 4.536 1.00 0.00 N +ATOM 299 C8 DA B 2 -5.614 5.260 4.147 1.00 0.00 C +ATOM 300 H8 DA B 2 -6.358 4.564 4.690 1.00 0.00 H +ATOM 301 N7 DA B 2 -5.359 4.990 2.926 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.408 6.033 2.524 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.724 6.260 1.202 1.00 0.00 C +ATOM 304 N6 DA B 2 -3.649 5.577 0.123 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.743 5.663 -0.322 1.00 0.00 H +ATOM 306 H62 DA B 2 -4.031 4.732 0.472 1.00 0.00 H +ATOM 307 N1 DA B 2 -2.985 7.315 1.211 1.00 0.00 N +ATOM 308 C2 DA B 2 -2.875 8.135 2.330 1.00 0.00 C +ATOM 309 H2 DA B 2 -2.239 9.108 2.194 1.00 0.00 H +ATOM 310 N3 DA B 2 -3.541 8.070 3.367 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.317 6.953 3.455 1.00 0.00 C +ATOM 312 C3' DA B 2 -6.239 8.341 7.613 1.00 0.00 C +ATOM 313 H3' DA B 2 -7.162 8.984 7.771 1.00 0.00 H +ATOM 314 C2' DA B 2 -5.804 8.428 6.113 1.00 0.00 C +ATOM 315 H2' DA B 2 -6.525 8.429 5.449 1.00 0.00 H +ATOM 316 H2'' DA B 2 -5.062 9.123 5.851 1.00 0.00 H +ATOM 317 O3' DA B 2 -5.213 9.015 8.426 1.00 0.00 O +ATOM 318 P DA B 3 -4.794 10.596 8.324 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.586 11.123 9.670 1.00 0.00 O +ATOM 320 OP2 DA B 3 -5.849 11.191 7.497 1.00 0.00 O +ATOM 321 O5' DA B 3 -3.404 10.650 7.558 1.00 0.00 O +ATOM 322 C5' DA B 3 -2.536 9.521 7.273 1.00 0.00 C +ATOM 323 H5' DA B 3 -2.239 9.197 8.364 1.00 0.00 H +ATOM 324 H5'' DA B 3 -2.988 8.783 6.549 1.00 0.00 H +ATOM 325 C4' DA B 3 -1.034 9.779 6.975 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.744 10.526 7.609 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.242 8.521 7.258 1.00 0.00 O +ATOM 328 C1' DA B 3 0.232 8.015 6.051 1.00 0.00 C +ATOM 329 H1' DA B 3 1.279 7.572 6.316 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.645 7.095 5.429 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.460 6.201 6.196 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.921 6.505 7.059 1.00 0.00 H +ATOM 333 N7 DA B 3 -2.023 5.320 5.430 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.282 5.271 4.274 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.264 4.445 3.053 1.00 0.00 C +ATOM 336 N6 DA B 3 -2.172 3.564 2.738 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.261 3.254 1.773 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.926 3.309 3.408 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.385 4.679 2.092 1.00 0.00 N +ATOM 340 C2 DA B 3 0.435 5.712 2.415 1.00 0.00 C +ATOM 341 H2 DA B 3 1.238 5.732 1.589 1.00 0.00 H +ATOM 342 N3 DA B 3 0.459 6.635 3.383 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.496 6.344 4.234 1.00 0.00 C +ATOM 344 C3' DA B 3 -0.825 10.308 5.595 1.00 0.00 C +ATOM 345 H3' DA B 3 -1.633 10.179 4.932 1.00 0.00 H +ATOM 346 C2' DA B 3 0.269 9.313 5.031 1.00 0.00 C +ATOM 347 H2' DA B 3 0.383 9.087 4.003 1.00 0.00 H +ATOM 348 H2'' DA B 3 1.250 9.813 5.399 1.00 0.00 H +ATOM 349 O3' DA B 3 -0.331 11.686 5.664 1.00 0.00 O +ATOM 350 HO3' DA B 3 -0.120 11.939 4.846 1.00 0.00 H +TER 351 DA B 3 +ATOM 352 HO5' DC C 1 1.867 3.448 0.455 1.00 0.00 H +ATOM 353 O5' DC C 1 2.345 4.220 0.303 1.00 0.00 O +ATOM 354 C5' DC C 1 3.737 4.380 0.747 1.00 0.00 C +ATOM 355 H5' DC C 1 4.089 3.844 1.607 1.00 0.00 H +ATOM 356 H5'' DC C 1 4.033 5.384 0.865 1.00 0.00 H +ATOM 357 C4' DC C 1 4.623 3.720 -0.241 1.00 0.00 C +ATOM 358 H4' DC C 1 5.683 3.939 -0.057 1.00 0.00 H +ATOM 359 O4' DC C 1 4.363 2.308 -0.263 1.00 0.00 O +ATOM 360 C1' DC C 1 3.930 1.863 -1.485 1.00 0.00 C +ATOM 361 H1' DC C 1 4.924 1.585 -1.957 1.00 0.00 H +ATOM 362 N1 DC C 1 2.854 0.808 -1.484 1.00 0.00 N +ATOM 363 C6 DC C 1 2.043 0.664 -0.443 1.00 0.00 C +ATOM 364 H6 DC C 1 1.805 1.539 0.130 1.00 0.00 H +ATOM 365 C5 DC C 1 1.252 -0.443 -0.329 1.00 0.00 C +ATOM 366 H5 DC C 1 0.701 -0.826 0.561 1.00 0.00 H +ATOM 367 C4 DC C 1 1.322 -1.386 -1.366 1.00 0.00 C +ATOM 368 N4 DC C 1 0.481 -2.365 -1.432 1.00 0.00 N +ATOM 369 H41 DC C 1 0.477 -2.633 -2.374 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.289 -2.640 -0.861 1.00 0.00 H +ATOM 371 N3 DC C 1 2.046 -1.228 -2.378 1.00 0.00 N +ATOM 372 C2 DC C 1 2.859 -0.065 -2.520 1.00 0.00 C +ATOM 373 O2 DC C 1 3.397 0.142 -3.641 1.00 0.00 O +ATOM 374 C3' DC C 1 4.329 4.154 -1.737 1.00 0.00 C +ATOM 375 H3' DC C 1 3.667 5.171 -1.717 1.00 0.00 H +ATOM 376 C2' DC C 1 3.448 3.055 -2.286 1.00 0.00 C +ATOM 377 H2' DC C 1 2.357 3.445 -1.968 1.00 0.00 H +ATOM 378 H2'' DC C 1 3.444 3.043 -3.376 1.00 0.00 H +ATOM 379 O3' DC C 1 5.546 4.219 -2.451 1.00 0.00 O +ATOM 380 P DC C 2 6.286 5.660 -2.811 1.00 0.00 P +ATOM 381 OP1 DC C 2 7.553 5.399 -3.535 1.00 0.00 O +ATOM 382 OP2 DC C 2 6.133 6.583 -1.671 1.00 0.00 O +ATOM 383 O5' DC C 2 5.326 6.392 -3.991 1.00 0.00 O +ATOM 384 C5' DC C 2 5.054 7.803 -4.013 1.00 0.00 C +ATOM 385 H5' DC C 2 6.012 8.315 -3.791 1.00 0.00 H +ATOM 386 H5'' DC C 2 4.356 8.110 -3.310 1.00 0.00 H +ATOM 387 C4' DC C 2 4.326 8.097 -5.412 1.00 0.00 C +ATOM 388 H4' DC C 2 4.841 7.639 -6.026 1.00 0.00 H +ATOM 389 O4' DC C 2 2.951 7.601 -5.388 1.00 0.00 O +ATOM 390 C1' DC C 2 2.174 8.697 -5.054 1.00 0.00 C +ATOM 391 H1' DC C 2 1.456 8.788 -5.888 1.00 0.00 H +ATOM 392 N1 DC C 2 1.303 8.247 -3.845 1.00 0.00 N +ATOM 393 C6 DC C 2 1.672 7.173 -3.149 1.00 0.00 C +ATOM 394 H6 DC C 2 2.586 6.427 -3.267 1.00 0.00 H +ATOM 395 C5 DC C 2 0.916 6.827 -2.018 1.00 0.00 C +ATOM 396 H5 DC C 2 1.492 5.962 -1.502 1.00 0.00 H +ATOM 397 C4 DC C 2 0.007 7.684 -1.493 1.00 0.00 C +ATOM 398 N4 DC C 2 -0.567 7.498 -0.260 1.00 0.00 N +ATOM 399 H41 DC C 2 0.026 6.530 0.038 1.00 0.00 H +ATOM 400 H42 DC C 2 -1.423 7.691 0.206 1.00 0.00 H +ATOM 401 N3 DC C 2 -0.175 8.909 -1.996 1.00 0.00 N +ATOM 402 C2 DC C 2 0.367 9.126 -3.273 1.00 0.00 C +ATOM 403 O2 DC C 2 0.194 10.160 -3.768 1.00 0.00 O +ATOM 404 C3' DC C 2 4.237 9.632 -5.627 1.00 0.00 C +ATOM 405 H3' DC C 2 5.112 10.104 -5.124 1.00 0.00 H +ATOM 406 C2' DC C 2 2.957 9.979 -4.850 1.00 0.00 C +ATOM 407 H2' DC C 2 2.988 10.309 -3.800 1.00 0.00 H +ATOM 408 H2'' DC C 2 2.277 10.570 -5.450 1.00 0.00 H +ATOM 409 O3' DC C 2 4.482 9.954 -7.038 1.00 0.00 O +ATOM 410 P DC C 3 5.848 10.570 -7.658 1.00 0.00 P +ATOM 411 OP1 DC C 3 6.853 11.253 -6.723 1.00 0.00 O +ATOM 412 OP2 DC C 3 5.525 11.284 -8.928 1.00 0.00 O +ATOM 413 O5' DC C 3 6.425 9.066 -7.973 1.00 0.00 O +ATOM 414 C5' DC C 3 7.450 8.527 -7.128 1.00 0.00 C +ATOM 415 H5' DC C 3 8.348 9.120 -7.266 1.00 0.00 H +ATOM 416 H5'' DC C 3 7.054 8.626 -5.990 1.00 0.00 H +ATOM 417 C4' DC C 3 7.696 7.007 -7.201 1.00 0.00 C +ATOM 418 H4' DC C 3 8.484 6.881 -6.405 1.00 0.00 H +ATOM 419 O4' DC C 3 6.762 6.136 -6.797 1.00 0.00 O +ATOM 420 C1' DC C 3 7.203 4.807 -6.860 1.00 0.00 C +ATOM 421 H1' DC C 3 7.473 4.705 -5.797 1.00 0.00 H +ATOM 422 N1 DC C 3 5.985 3.819 -6.749 1.00 0.00 N +ATOM 423 C6 DC C 3 5.784 3.255 -5.582 1.00 0.00 C +ATOM 424 H6 DC C 3 6.389 3.601 -4.692 1.00 0.00 H +ATOM 425 C5 DC C 3 4.931 2.242 -5.460 1.00 0.00 C +ATOM 426 H5 DC C 3 4.836 1.916 -4.395 1.00 0.00 H +ATOM 427 C4 DC C 3 4.107 1.954 -6.585 1.00 0.00 C +ATOM 428 N4 DC C 3 3.274 0.997 -6.465 1.00 0.00 N +ATOM 429 H41 DC C 3 3.000 0.830 -5.571 1.00 0.00 H +ATOM 430 H42 DC C 3 2.590 0.886 -7.199 1.00 0.00 H +ATOM 431 N3 DC C 3 4.355 2.504 -7.777 1.00 0.00 N +ATOM 432 C2 DC C 3 5.377 3.381 -7.957 1.00 0.00 C +ATOM 433 O2 DC C 3 5.619 3.772 -9.100 1.00 0.00 O +ATOM 434 C3' DC C 3 8.320 6.165 -8.414 1.00 0.00 C +ATOM 435 H3' DC C 3 7.842 6.314 -9.269 1.00 0.00 H +ATOM 436 C2' DC C 3 8.442 4.687 -7.901 1.00 0.00 C +ATOM 437 H2' DC C 3 7.985 4.034 -8.790 1.00 0.00 H +ATOM 438 H2'' DC C 3 9.417 4.458 -7.304 1.00 0.00 H +ATOM 439 O3' DC C 3 9.728 6.315 -8.767 1.00 0.00 O +ATOM 440 HO3' DC C 3 10.143 5.397 -8.533 1.00 0.00 H +TER 441 DC C 3 +ATOM 442 HO5' DG D 1 0.248 -5.850 9.757 1.00 0.00 H +ATOM 443 O5' DG D 1 0.973 -5.756 9.144 1.00 0.00 O +ATOM 444 C5' DG D 1 0.512 -4.696 8.289 1.00 0.00 C +ATOM 445 H5' DG D 1 0.561 -3.824 8.784 1.00 0.00 H +ATOM 446 H5'' DG D 1 -0.508 -4.884 7.839 1.00 0.00 H +ATOM 447 C4' DG D 1 1.374 -4.579 7.048 1.00 0.00 C +ATOM 448 H4' DG D 1 2.442 -4.391 7.250 1.00 0.00 H +ATOM 449 O4' DG D 1 1.567 -5.713 6.254 1.00 0.00 O +ATOM 450 C1' DG D 1 0.834 -5.570 5.113 1.00 0.00 C +ATOM 451 H1' DG D 1 1.404 -5.293 4.479 1.00 0.00 H +ATOM 452 N9 DG D 1 0.063 -6.756 4.798 1.00 0.00 N +ATOM 453 C8 DG D 1 -0.639 -7.575 5.607 1.00 0.00 C +ATOM 454 H8 DG D 1 -0.691 -7.463 6.678 1.00 0.00 H +ATOM 455 N7 DG D 1 -1.150 -8.603 5.044 1.00 0.00 N +ATOM 456 C5 DG D 1 -0.700 -8.496 3.617 1.00 0.00 C +ATOM 457 C6 DG D 1 -0.861 -9.323 2.467 1.00 0.00 C +ATOM 458 O6 DG D 1 -1.150 -10.557 2.512 1.00 0.00 O +ATOM 459 N1 DG D 1 -0.519 -8.700 1.256 1.00 0.00 N +ATOM 460 H1 DG D 1 -0.684 -9.072 0.394 1.00 0.00 H +ATOM 461 C2 DG D 1 -0.046 -7.399 1.270 1.00 0.00 C +ATOM 462 N2 DG D 1 0.258 -6.899 0.088 1.00 0.00 N +ATOM 463 H21 DG D 1 0.702 -5.986 0.357 1.00 0.00 H +ATOM 464 H22 DG D 1 -0.245 -7.475 -0.668 1.00 0.00 H +ATOM 465 N3 DG D 1 0.166 -6.583 2.343 1.00 0.00 N +ATOM 466 C4 DG D 1 -0.130 -7.231 3.507 1.00 0.00 C +ATOM 467 C3' DG D 1 0.859 -3.399 6.207 1.00 0.00 C +ATOM 468 H3' DG D 1 0.247 -2.507 6.592 1.00 0.00 H +ATOM 469 C2' DG D 1 -0.027 -4.319 5.304 1.00 0.00 C +ATOM 470 H2' DG D 1 -0.916 -4.536 5.693 1.00 0.00 H +ATOM 471 H2'' DG D 1 -0.167 -3.698 4.170 1.00 0.00 H +ATOM 472 O3' DG D 1 1.750 -2.843 5.283 1.00 0.00 O +ATOM 473 P DG D 2 2.730 -1.632 5.655 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.425 -1.469 4.415 1.00 0.00 O +ATOM 475 OP2 DG D 2 3.486 -1.937 6.907 1.00 0.00 O +ATOM 476 O5' DG D 2 1.943 -0.323 5.929 1.00 0.00 O +ATOM 477 C5' DG D 2 1.564 0.701 4.892 1.00 0.00 C +ATOM 478 H5' DG D 2 1.055 0.121 4.098 1.00 0.00 H +ATOM 479 H5'' DG D 2 2.526 0.995 4.401 1.00 0.00 H +ATOM 480 C4' DG D 2 0.776 1.849 5.431 1.00 0.00 C +ATOM 481 H4' DG D 2 0.425 2.264 4.552 1.00 0.00 H +ATOM 482 O4' DG D 2 -0.240 1.375 6.209 1.00 0.00 O +ATOM 483 C1' DG D 2 0.026 1.848 7.420 1.00 0.00 C +ATOM 484 H1' DG D 2 -0.871 2.195 7.946 1.00 0.00 H +ATOM 485 N9 DG D 2 0.309 0.796 8.376 1.00 0.00 N +ATOM 486 C8 DG D 2 -0.505 0.083 9.084 1.00 0.00 C +ATOM 487 H8 DG D 2 -1.672 0.175 9.036 1.00 0.00 H +ATOM 488 N7 DG D 2 0.003 -0.817 9.905 1.00 0.00 N +ATOM 489 C5 DG D 2 1.420 -0.564 9.722 1.00 0.00 C +ATOM 490 C6 DG D 2 2.655 -1.146 10.284 1.00 0.00 C +ATOM 491 O6 DG D 2 2.784 -1.911 11.199 1.00 0.00 O +ATOM 492 N1 DG D 2 3.735 -0.524 9.713 1.00 0.00 N +ATOM 493 H1 DG D 2 4.402 -1.066 9.844 1.00 0.00 H +ATOM 494 C2 DG D 2 3.655 0.295 8.735 1.00 0.00 C +ATOM 495 N2 DG D 2 4.824 0.674 8.088 1.00 0.00 N +ATOM 496 H21 DG D 2 5.504 -0.113 7.992 1.00 0.00 H +ATOM 497 H22 DG D 2 4.666 1.341 7.475 1.00 0.00 H +ATOM 498 N3 DG D 2 2.684 0.998 8.340 1.00 0.00 N +ATOM 499 C4 DG D 2 1.555 0.430 8.888 1.00 0.00 C +ATOM 500 C3' DG D 2 1.672 2.897 6.153 1.00 0.00 C +ATOM 501 H3' DG D 2 2.589 2.551 6.588 1.00 0.00 H +ATOM 502 C2' DG D 2 0.855 3.111 7.348 1.00 0.00 C +ATOM 503 H2' DG D 2 1.693 3.217 8.115 1.00 0.00 H +ATOM 504 H2'' DG D 2 0.172 4.035 7.142 1.00 0.00 H +ATOM 505 O3' DG D 2 2.083 4.128 5.473 1.00 0.00 O +ATOM 506 P DG D 3 3.093 5.167 6.219 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.452 4.517 6.398 1.00 0.00 O +ATOM 508 OP2 DG D 3 2.407 5.795 7.411 1.00 0.00 O +ATOM 509 O5' DG D 3 3.294 6.317 5.155 1.00 0.00 O +ATOM 510 C5' DG D 3 4.177 6.089 3.986 1.00 0.00 C +ATOM 511 H5' DG D 3 4.436 5.036 3.638 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.375 6.348 3.195 1.00 0.00 H +ATOM 513 C4' DG D 3 5.540 6.882 3.952 1.00 0.00 C +ATOM 514 H4' DG D 3 5.459 7.977 4.100 1.00 0.00 H +ATOM 515 O4' DG D 3 6.443 6.175 4.897 1.00 0.00 O +ATOM 516 C1' DG D 3 7.111 5.147 4.164 1.00 0.00 C +ATOM 517 H1' DG D 3 8.122 5.598 4.242 1.00 0.00 H +ATOM 518 N9 DG D 3 7.021 3.741 4.813 1.00 0.00 N +ATOM 519 C8 DG D 3 7.536 3.628 6.164 1.00 0.00 C +ATOM 520 H8 DG D 3 7.978 4.468 6.596 1.00 0.00 H +ATOM 521 N7 DG D 3 7.446 2.437 6.648 1.00 0.00 N +ATOM 522 C5 DG D 3 6.814 1.803 5.539 1.00 0.00 C +ATOM 523 C6 DG D 3 6.405 0.386 5.456 1.00 0.00 C +ATOM 524 O6 DG D 3 6.711 -0.565 6.334 1.00 0.00 O +ATOM 525 N1 DG D 3 5.563 0.101 4.477 1.00 0.00 N +ATOM 526 H1 DG D 3 5.003 -0.808 4.331 1.00 0.00 H +ATOM 527 C2 DG D 3 5.234 0.993 3.415 1.00 0.00 C +ATOM 528 N2 DG D 3 4.527 0.561 2.435 1.00 0.00 N +ATOM 529 H21 DG D 3 4.254 -0.362 2.425 1.00 0.00 H +ATOM 530 H22 DG D 3 4.416 1.298 1.684 1.00 0.00 H +ATOM 531 N3 DG D 3 5.756 2.247 3.375 1.00 0.00 N +ATOM 532 C4 DG D 3 6.419 2.606 4.545 1.00 0.00 C +ATOM 533 C3' DG D 3 6.258 6.690 2.585 1.00 0.00 C +ATOM 534 H3' DG D 3 5.580 6.872 1.849 1.00 0.00 H +ATOM 535 C2' DG D 3 6.694 5.253 2.620 1.00 0.00 C +ATOM 536 H2' DG D 3 5.834 4.687 2.293 1.00 0.00 H +ATOM 537 H2'' DG D 3 7.436 5.108 1.814 1.00 0.00 H +ATOM 538 O3' DG D 3 7.500 7.472 2.557 1.00 0.00 O +ATOM 539 HO3' DG D 3 7.082 8.172 2.183 1.00 0.00 H +TER 540 DG D 3 +ATOM 541 HO5' DT E 1 -0.727 -8.778 -1.110 1.00 0.00 H +ATOM 542 O5' DT E 1 -0.130 -9.123 -1.750 1.00 0.00 O +ATOM 543 C5' DT E 1 -0.581 -8.508 -3.042 1.00 0.00 C +ATOM 544 H5' DT E 1 0.271 -7.751 -3.256 1.00 0.00 H +ATOM 545 H5'' DT E 1 -1.537 -8.078 -2.887 1.00 0.00 H +ATOM 546 C4' DT E 1 -0.861 -9.360 -4.269 1.00 0.00 C +ATOM 547 H4' DT E 1 -1.348 -10.207 -3.900 1.00 0.00 H +ATOM 548 O4' DT E 1 -1.795 -8.538 -4.964 1.00 0.00 O +ATOM 549 C1' DT E 1 -1.464 -8.633 -6.285 1.00 0.00 C +ATOM 550 H1' DT E 1 -1.812 -9.660 -6.509 1.00 0.00 H +ATOM 551 N1 DT E 1 -2.093 -7.675 -7.216 1.00 0.00 N +ATOM 552 C6 DT E 1 -1.458 -6.499 -7.594 1.00 0.00 C +ATOM 553 H6 DT E 1 -0.494 -6.192 -7.155 1.00 0.00 H +ATOM 554 C5 DT E 1 -2.000 -5.773 -8.603 1.00 0.00 C +ATOM 555 C7 DT E 1 -1.372 -4.378 -8.942 1.00 0.00 C +ATOM 556 H71 DT E 1 -1.317 -4.162 -9.995 1.00 0.00 H +ATOM 557 H72 DT E 1 -1.834 -3.310 -8.485 1.00 0.00 H +ATOM 558 H73 DT E 1 -0.169 -4.429 -8.658 1.00 0.00 H +ATOM 559 C4 DT E 1 -3.302 -6.088 -9.168 1.00 0.00 C +ATOM 560 O4 DT E 1 -3.666 -5.698 -10.217 1.00 0.00 O +ATOM 561 N3 DT E 1 -3.893 -7.225 -8.657 1.00 0.00 N +ATOM 562 H3 DT E 1 -4.809 -7.454 -8.804 1.00 0.00 H +ATOM 563 C2 DT E 1 -3.286 -8.084 -7.809 1.00 0.00 C +ATOM 564 O2 DT E 1 -3.958 -9.134 -7.591 1.00 0.00 O +ATOM 565 C3' DT E 1 0.419 -9.608 -5.176 1.00 0.00 C +ATOM 566 H3' DT E 1 1.378 -9.394 -4.710 1.00 0.00 H +ATOM 567 C2' DT E 1 0.045 -8.651 -6.286 1.00 0.00 C +ATOM 568 H2' DT E 1 0.505 -7.661 -5.783 1.00 0.00 H +ATOM 569 H2'' DT E 1 0.360 -8.962 -7.117 1.00 0.00 H +ATOM 570 O3' DT E 1 0.414 -10.924 -5.732 1.00 0.00 O +ATOM 571 P DT E 2 1.861 -11.625 -6.136 1.00 0.00 P +ATOM 572 OP1 DT E 2 1.502 -12.782 -6.948 1.00 0.00 O +ATOM 573 OP2 DT E 2 2.658 -11.804 -4.900 1.00 0.00 O +ATOM 574 O5' DT E 2 2.546 -10.494 -7.095 1.00 0.00 O +ATOM 575 C5' DT E 2 3.498 -9.409 -6.695 1.00 0.00 C +ATOM 576 H5' DT E 2 3.171 -8.908 -5.906 1.00 0.00 H +ATOM 577 H5'' DT E 2 4.521 -9.844 -6.539 1.00 0.00 H +ATOM 578 C4' DT E 2 3.511 -8.502 -7.905 1.00 0.00 C +ATOM 579 H4' DT E 2 3.399 -8.984 -8.710 1.00 0.00 H +ATOM 580 O4' DT E 2 2.518 -7.527 -7.886 1.00 0.00 O +ATOM 581 C1' DT E 2 3.218 -6.373 -8.359 1.00 0.00 C +ATOM 582 H1' DT E 2 3.403 -6.365 -9.472 1.00 0.00 H +ATOM 583 N1 DT E 2 2.425 -5.093 -8.146 1.00 0.00 N +ATOM 584 C6 DT E 2 2.273 -4.497 -6.848 1.00 0.00 C +ATOM 585 H6 DT E 2 2.426 -4.990 -5.850 1.00 0.00 H +ATOM 586 C5 DT E 2 2.061 -3.072 -6.807 1.00 0.00 C +ATOM 587 C7 DT E 2 1.949 -2.401 -5.434 1.00 0.00 C +ATOM 588 H71 DT E 2 2.533 -1.460 -5.439 1.00 0.00 H +ATOM 589 H72 DT E 2 0.936 -2.210 -5.186 1.00 0.00 H +ATOM 590 H73 DT E 2 2.415 -3.130 -4.713 1.00 0.00 H +ATOM 591 C4 DT E 2 1.942 -2.185 -7.967 1.00 0.00 C +ATOM 592 O4 DT E 2 1.776 -0.986 -8.011 1.00 0.00 O +ATOM 593 N3 DT E 2 1.996 -2.999 -9.159 1.00 0.00 N +ATOM 594 H3 DT E 2 1.940 -2.487 -10.000 1.00 0.00 H +ATOM 595 C2 DT E 2 2.142 -4.402 -9.311 1.00 0.00 C +ATOM 596 O2 DT E 2 2.110 -4.820 -10.515 1.00 0.00 O +ATOM 597 C3' DT E 2 4.935 -7.678 -7.994 1.00 0.00 C +ATOM 598 H3' DT E 2 5.574 -8.213 -7.232 1.00 0.00 H +ATOM 599 C2' DT E 2 4.417 -6.325 -7.530 1.00 0.00 C +ATOM 600 H2' DT E 2 4.067 -6.503 -6.507 1.00 0.00 H +ATOM 601 H2'' DT E 2 5.007 -5.468 -7.837 1.00 0.00 H +ATOM 602 O3' DT E 2 5.464 -7.817 -9.241 1.00 0.00 O +ATOM 603 P DT E 3 7.038 -7.895 -9.628 1.00 0.00 P +ATOM 604 OP1 DT E 3 7.198 -8.566 -10.921 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.807 -8.443 -8.481 1.00 0.00 O +ATOM 606 O5' DT E 3 7.366 -6.305 -9.716 1.00 0.00 O +ATOM 607 C5' DT E 3 7.824 -5.476 -8.566 1.00 0.00 C +ATOM 608 H5' DT E 3 7.472 -6.049 -7.793 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.962 -5.423 -8.698 1.00 0.00 H +ATOM 610 C4' DT E 3 7.210 -4.030 -8.545 1.00 0.00 C +ATOM 611 H4' DT E 3 6.211 -4.140 -8.844 1.00 0.00 H +ATOM 612 O4' DT E 3 7.172 -3.650 -7.206 1.00 0.00 O +ATOM 613 C1' DT E 3 7.088 -2.290 -7.201 1.00 0.00 C +ATOM 614 H1' DT E 3 6.057 -1.962 -7.257 1.00 0.00 H +ATOM 615 N1 DT E 3 7.805 -1.882 -5.963 1.00 0.00 N +ATOM 616 C6 DT E 3 7.100 -1.111 -4.968 1.00 0.00 C +ATOM 617 H6 DT E 3 6.007 -0.596 -5.238 1.00 0.00 H +ATOM 618 C5 DT E 3 7.707 -0.811 -3.721 1.00 0.00 C +ATOM 619 C7 DT E 3 7.080 0.140 -2.726 1.00 0.00 C +ATOM 620 H71 DT E 3 6.873 1.044 -3.170 1.00 0.00 H +ATOM 621 H72 DT E 3 7.713 -0.034 -1.749 1.00 0.00 H +ATOM 622 H73 DT E 3 5.998 -0.350 -2.574 1.00 0.00 H +ATOM 623 C4 DT E 3 9.100 -1.077 -3.452 1.00 0.00 C +ATOM 624 O4 DT E 3 9.753 -0.932 -2.627 1.00 0.00 O +ATOM 625 N3 DT E 3 9.644 -1.733 -4.557 1.00 0.00 N +ATOM 626 H3 DT E 3 10.588 -1.787 -4.384 1.00 0.00 H +ATOM 627 C2 DT E 3 9.166 -1.947 -5.741 1.00 0.00 C +ATOM 628 O2 DT E 3 10.005 -2.420 -6.463 1.00 0.00 O +ATOM 629 C3' DT E 3 8.131 -3.060 -9.243 1.00 0.00 C +ATOM 630 H3' DT E 3 9.187 -3.510 -9.034 1.00 0.00 H +ATOM 631 C2' DT E 3 7.732 -1.725 -8.502 1.00 0.00 C +ATOM 632 H2' DT E 3 8.654 -1.147 -8.451 1.00 0.00 H +ATOM 633 H2'' DT E 3 7.002 -1.200 -9.148 1.00 0.00 H +ATOM 634 O3' DT E 3 7.947 -3.144 -10.631 1.00 0.00 O +ATOM 635 HO3' DT E 3 7.222 -2.550 -10.709 1.00 0.00 H +TER 636 DT E 3 +HETATM 637 HO5' DAN F 1 9.354 -3.797 3.387 1.00 0.00 H +HETATM 638 O5' DAN F 1 8.632 -4.379 3.575 1.00 0.00 O +HETATM 639 C5' DAN F 1 7.737 -3.603 4.343 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.737 -2.740 3.800 1.00 0.00 H +HETATM 641 H5'' DAN F 1 8.149 -3.586 5.440 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.308 -3.997 4.518 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.863 -3.401 5.281 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.577 -3.685 3.265 1.00 0.00 O +HETATM 645 C1' DAN F 1 4.402 -4.523 3.466 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.020 -4.044 4.253 1.00 0.00 H +HETATM 647 N9 DAN F 1 3.534 -4.594 2.242 1.00 0.00 N +HETATM 648 C8 DAN F 1 2.318 -3.906 2.126 1.00 0.00 C +HETATM 649 H8 DAN F 1 2.015 -3.199 2.869 1.00 0.00 H +HETATM 650 N7 DAN F 1 1.894 -3.977 0.818 1.00 0.00 N +HETATM 651 C5 DAN F 1 2.797 -4.806 0.216 1.00 0.00 C +HETATM 652 C6 DAN F 1 2.981 -5.290 -1.166 1.00 0.00 C +HETATM 653 N6 DAN F 1 2.293 -5.042 -2.101 1.00 0.00 N +HETATM 654 H61 DAN F 1 2.538 -5.424 -2.934 1.00 0.00 H +HETATM 655 H62 DAN F 1 1.422 -4.327 -1.904 1.00 0.00 H +HETATM 656 N1 DAN F 1 4.014 -6.126 -1.496 1.00 0.00 N +HETATM 657 C2 DAN F 1 4.821 -6.588 -0.480 1.00 0.00 C +HETATM 658 H2 DAN F 1 5.642 -7.038 -1.145 1.00 0.00 H +HETATM 659 N3 DAN F 1 4.962 -6.085 0.651 1.00 0.00 N +HETATM 660 C4 DAN F 1 3.885 -5.189 1.077 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.157 -5.528 4.705 1.00 0.00 C +HETATM 662 H3' DAN F 1 6.843 -6.160 4.056 1.00 0.00 H +HETATM 663 C2' DAN F 1 4.813 -5.886 3.966 1.00 0.00 C +HETATM 664 H2' DAN F 1 4.979 -6.588 3.075 1.00 0.00 H +HETATM 665 H2'' DAN F 1 3.952 -6.173 4.552 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.305 -6.041 6.075 1.00 0.00 O +HETATM 667 HO3' DAN F 1 5.724 -6.760 6.088 1.00 0.00 H +TER 668 DAN F 1 +HETATM 669 HO5' DCN G 1 16.163 8.498 -0.408 1.00 0.00 H +HETATM 670 O5' DCN G 1 15.341 8.970 0.001 1.00 0.00 O +HETATM 671 C5' DCN G 1 14.184 8.100 -0.241 1.00 0.00 C +HETATM 672 H5' DCN G 1 14.778 7.065 -0.053 1.00 0.00 H +HETATM 673 H5'' DCN G 1 14.196 8.115 -1.308 1.00 0.00 H +HETATM 674 C4' DCN G 1 12.944 8.329 0.653 1.00 0.00 C +HETATM 675 H4' DCN G 1 12.623 9.339 0.736 1.00 0.00 H +HETATM 676 O4' DCN G 1 11.761 7.784 -0.081 1.00 0.00 O +HETATM 677 C1' DCN G 1 10.860 7.091 0.769 1.00 0.00 C +HETATM 678 H1' DCN G 1 9.970 7.655 0.861 1.00 0.00 H +HETATM 679 N1 DCN G 1 10.529 5.746 0.339 1.00 0.00 N +HETATM 680 C6 DCN G 1 9.158 5.498 -0.044 1.00 0.00 C +HETATM 681 H6 DCN G 1 8.624 6.360 -0.230 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.837 4.308 -0.530 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.785 3.995 -0.950 1.00 0.00 H +HETATM 684 C4 DCN G 1 9.910 3.257 -0.498 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.515 2.163 -1.135 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.225 1.464 -1.059 1.00 0.00 H +HETATM 687 H42 DCN G 1 8.718 2.019 -1.710 1.00 0.00 H +HETATM 688 N3 DCN G 1 11.209 3.528 -0.253 1.00 0.00 N +HETATM 689 C2 DCN G 1 11.485 4.740 0.268 1.00 0.00 C +HETATM 690 O2 DCN G 1 12.581 4.817 0.706 1.00 0.00 O +HETATM 691 C3' DCN G 1 12.938 7.649 2.030 1.00 0.00 C +HETATM 692 H3' DCN G 1 13.674 6.961 2.209 1.00 0.00 H +HETATM 693 C2' DCN G 1 11.422 7.146 2.164 1.00 0.00 C +HETATM 694 H2' DCN G 1 11.350 6.164 2.554 1.00 0.00 H +HETATM 695 H2'' DCN G 1 11.144 8.048 2.737 1.00 0.00 H +HETATM 696 O3' DCN G 1 13.353 8.611 3.088 1.00 0.00 O +HETATM 697 HO3' DCN G 1 13.062 8.420 4.049 1.00 0.00 H +TER 698 DCN G 1 +HETATM 699 HO5' DGN H 1 8.879 0.340 15.215 1.00 0.00 H +HETATM 700 O5' DGN H 1 9.429 1.270 14.907 1.00 0.00 O +HETATM 701 C5' DGN H 1 9.152 1.180 13.475 1.00 0.00 C +HETATM 702 H5' DGN H 1 9.686 0.254 13.178 1.00 0.00 H +HETATM 703 H5'' DGN H 1 9.489 2.044 12.787 1.00 0.00 H +HETATM 704 C4' DGN H 1 7.660 0.944 13.008 1.00 0.00 C +HETATM 705 H4' DGN H 1 7.128 1.846 13.276 1.00 0.00 H +HETATM 706 O4' DGN H 1 7.608 1.084 11.590 1.00 0.00 O +HETATM 707 C1' DGN H 1 6.885 0.063 10.958 1.00 0.00 C +HETATM 708 H1' DGN H 1 6.176 0.394 10.321 1.00 0.00 H +HETATM 709 N9 DGN H 1 7.892 -0.863 10.366 1.00 0.00 N +HETATM 710 C8 DGN H 1 9.269 -0.726 10.278 1.00 0.00 C +HETATM 711 H8 DGN H 1 9.767 0.031 10.803 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.838 -1.743 9.663 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.779 -2.526 9.107 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.805 -3.763 8.420 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.729 -4.399 7.977 1.00 0.00 O +HETATM 716 N1 DGN H 1 7.543 -4.176 8.093 1.00 0.00 N +HETATM 717 H1 DGN H 1 7.620 -4.755 7.201 1.00 0.00 H +HETATM 718 C2 DGN H 1 6.377 -3.523 8.519 1.00 0.00 C +HETATM 719 N2 DGN H 1 5.320 -3.836 7.778 1.00 0.00 N +HETATM 720 H21 DGN H 1 5.243 -4.612 7.095 1.00 0.00 H +HETATM 721 H22 DGN H 1 4.742 -3.089 7.559 1.00 0.00 H +HETATM 722 N3 DGN H 1 6.294 -2.480 9.247 1.00 0.00 N +HETATM 723 C4 DGN H 1 7.570 -1.985 9.615 1.00 0.00 C +HETATM 724 C3' DGN H 1 7.002 -0.370 13.399 1.00 0.00 C +HETATM 725 H3' DGN H 1 7.641 -1.260 13.632 1.00 0.00 H +HETATM 726 C2' DGN H 1 6.099 -0.584 12.233 1.00 0.00 C +HETATM 727 H2' DGN H 1 5.938 -1.588 12.078 1.00 0.00 H +HETATM 728 H2'' DGN H 1 5.291 0.086 12.325 1.00 0.00 H +HETATM 729 O3' DGN H 1 6.192 -0.155 14.663 1.00 0.00 O +HETATM 730 HO3' DGN H 1 5.537 0.455 14.381 1.00 0.00 H +TER 731 DGN H 1 +HETATM 732 HO5' DTN I 1 13.445 -5.542 1.119 1.00 0.00 H +HETATM 733 O5' DTN I 1 13.801 -5.454 0.318 1.00 0.00 O +HETATM 734 C5' DTN I 1 12.500 -4.920 -0.403 1.00 0.00 C +HETATM 735 H5' DTN I 1 12.438 -5.245 -1.342 1.00 0.00 H +HETATM 736 H5'' DTN I 1 12.583 -3.824 -0.426 1.00 0.00 H +HETATM 737 C4' DTN I 1 11.235 -5.513 0.237 1.00 0.00 C +HETATM 738 H4' DTN I 1 11.220 -5.640 1.347 1.00 0.00 H +HETATM 739 O4' DTN I 1 10.123 -4.653 -0.120 1.00 0.00 O +HETATM 740 C1' DTN I 1 8.925 -5.256 0.148 1.00 0.00 C +HETATM 741 H1' DTN I 1 8.783 -4.894 1.155 1.00 0.00 H +HETATM 742 N1 DTN I 1 7.899 -4.619 -0.663 1.00 0.00 N +HETATM 743 C6 DTN I 1 6.982 -3.769 -0.121 1.00 0.00 C +HETATM 744 H6 DTN I 1 7.014 -3.344 0.890 1.00 0.00 H +HETATM 745 C5 DTN I 1 6.019 -3.176 -0.912 1.00 0.00 C +HETATM 746 C7 DTN I 1 4.934 -2.238 -0.206 1.00 0.00 C +HETATM 747 H71 DTN I 1 5.009 -2.302 0.845 1.00 0.00 H +HETATM 748 H72 DTN I 1 4.659 -1.265 -0.745 1.00 0.00 H +HETATM 749 H73 DTN I 1 3.903 -2.630 -0.603 1.00 0.00 H +HETATM 750 C4 DTN I 1 6.042 -3.375 -2.297 1.00 0.00 C +HETATM 751 O4 DTN I 1 5.099 -2.984 -3.045 1.00 0.00 O +HETATM 752 N3 DTN I 1 6.881 -4.216 -2.762 1.00 0.00 N +HETATM 753 H3 DTN I 1 6.751 -4.484 -3.769 1.00 0.00 H +HETATM 754 C2 DTN I 1 7.983 -4.846 -2.185 1.00 0.00 C +HETATM 755 O2 DTN I 1 8.875 -5.388 -2.799 1.00 0.00 O +HETATM 756 C3' DTN I 1 10.689 -6.871 -0.430 1.00 0.00 C +HETATM 757 H3' DTN I 1 11.056 -6.943 -1.305 1.00 0.00 H +HETATM 758 C2' DTN I 1 9.201 -6.744 -0.056 1.00 0.00 C +HETATM 759 H2' DTN I 1 8.747 -7.388 -0.866 1.00 0.00 H +HETATM 760 H2'' DTN I 1 8.962 -7.430 0.818 1.00 0.00 H +HETATM 761 O3' DTN I 1 11.305 -8.008 0.303 1.00 0.00 O +HETATM 762 HO3' DTN I 1 11.130 -8.051 1.200 1.00 0.00 H +TER 763 DTN I 1 +ENDMDL +MODEL 2 +ATOM 1 HO5' DA A 1 -9.943 -9.266 5.421 1.00 0.00 H +ATOM 2 O5' DA A 1 -10.915 -9.216 5.548 1.00 0.00 O +ATOM 3 C5' DA A 1 -11.349 -7.963 4.964 1.00 0.00 C +ATOM 4 H5' DA A 1 -11.112 -7.122 5.594 1.00 0.00 H +ATOM 5 H5'' DA A 1 -12.443 -8.044 4.789 1.00 0.00 H +ATOM 6 C4' DA A 1 -10.949 -7.585 3.554 1.00 0.00 C +ATOM 7 H4' DA A 1 -11.535 -6.696 3.137 1.00 0.00 H +ATOM 8 O4' DA A 1 -9.553 -7.423 3.414 1.00 0.00 O +ATOM 9 C1' DA A 1 -9.273 -7.201 1.951 1.00 0.00 C +ATOM 10 H1' DA A 1 -9.593 -6.122 1.692 1.00 0.00 H +ATOM 11 N9 DA A 1 -7.760 -7.224 1.747 1.00 0.00 N +ATOM 12 C8 DA A 1 -6.868 -6.418 2.392 1.00 0.00 C +ATOM 13 H8 DA A 1 -7.182 -5.913 3.223 1.00 0.00 H +ATOM 14 N7 DA A 1 -5.617 -6.401 2.003 1.00 0.00 N +ATOM 15 C5 DA A 1 -5.695 -7.222 0.972 1.00 0.00 C +ATOM 16 C6 DA A 1 -4.778 -7.799 0.063 1.00 0.00 C +ATOM 17 N6 DA A 1 -3.535 -7.363 -0.128 1.00 0.00 N +ATOM 18 H61 DA A 1 -3.166 -7.410 -1.059 1.00 0.00 H +ATOM 19 H62 DA A 1 -3.278 -6.529 0.220 1.00 0.00 H +ATOM 20 N1 DA A 1 -5.029 -8.645 -0.919 1.00 0.00 N +ATOM 21 C2 DA A 1 -6.283 -8.964 -1.029 1.00 0.00 C +ATOM 22 H2 DA A 1 -6.419 -9.670 -1.920 1.00 0.00 H +ATOM 23 N3 DA A 1 -7.283 -8.604 -0.244 1.00 0.00 N +ATOM 24 C4 DA A 1 -6.986 -7.764 0.772 1.00 0.00 C +ATOM 25 C3' DA A 1 -11.259 -8.680 2.436 1.00 0.00 C +ATOM 26 H3' DA A 1 -11.007 -9.668 2.835 1.00 0.00 H +ATOM 27 C2' DA A 1 -10.152 -8.313 1.318 1.00 0.00 C +ATOM 28 H2' DA A 1 -9.512 -9.090 1.183 1.00 0.00 H +ATOM 29 H2'' DA A 1 -10.454 -8.029 0.396 1.00 0.00 H +ATOM 30 O3' DA A 1 -12.465 -8.806 1.680 1.00 0.00 O +ATOM 31 P DA A 2 -13.901 -8.091 1.935 1.00 0.00 P +ATOM 32 OP1 DA A 2 -13.916 -7.216 3.161 1.00 0.00 O +ATOM 33 OP2 DA A 2 -15.016 -9.068 1.756 1.00 0.00 O +ATOM 34 O5' DA A 2 -13.936 -7.112 0.614 1.00 0.00 O +ATOM 35 C5' DA A 2 -12.878 -6.354 0.157 1.00 0.00 C +ATOM 36 H5' DA A 2 -12.098 -7.027 -0.265 1.00 0.00 H +ATOM 37 H5'' DA A 2 -12.414 -5.721 0.962 1.00 0.00 H +ATOM 38 C4' DA A 2 -13.319 -5.450 -0.807 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.214 -5.796 -1.347 1.00 0.00 H +ATOM 40 O4' DA A 2 -13.756 -4.130 -0.404 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.503 -3.186 -1.432 1.00 0.00 C +ATOM 42 H1' DA A 2 -14.496 -3.024 -1.845 1.00 0.00 H +ATOM 43 N9 DA A 2 -12.863 -1.878 -0.997 1.00 0.00 N +ATOM 44 C8 DA A 2 -12.065 -1.585 0.083 1.00 0.00 C +ATOM 45 H8 DA A 2 -11.745 -2.250 0.806 1.00 0.00 H +ATOM 46 N7 DA A 2 -11.904 -0.271 0.291 1.00 0.00 N +ATOM 47 C5 DA A 2 -12.523 0.281 -0.796 1.00 0.00 C +ATOM 48 C6 DA A 2 -12.499 1.604 -1.313 1.00 0.00 C +ATOM 49 N6 DA A 2 -11.805 2.583 -0.731 1.00 0.00 N +ATOM 50 H61 DA A 2 -11.594 3.264 -1.462 1.00 0.00 H +ATOM 51 H62 DA A 2 -11.050 2.193 -0.273 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.267 1.874 -2.394 1.00 0.00 N +ATOM 53 C2 DA A 2 -13.867 0.847 -2.962 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.443 1.201 -3.859 1.00 0.00 H +ATOM 55 N3 DA A 2 -13.995 -0.393 -2.614 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.224 -0.646 -1.534 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.238 -5.174 -1.845 1.00 0.00 C +ATOM 58 H3' DA A 2 -11.283 -5.067 -1.348 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.630 -3.808 -2.450 1.00 0.00 C +ATOM 60 H2' DA A 2 -11.802 -3.206 -2.588 1.00 0.00 H +ATOM 61 H2'' DA A 2 -13.247 -3.868 -3.359 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.353 -6.281 -2.720 1.00 0.00 O +ATOM 63 P DA A 3 -11.666 -6.483 -4.156 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.998 -5.283 -4.929 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.186 -7.788 -4.645 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.058 -6.557 -3.829 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.251 -5.390 -3.572 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.857 -5.014 -4.522 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.925 -4.560 -3.318 1.00 0.00 H +ATOM 70 C4' DA A 3 -8.177 -5.620 -2.546 1.00 0.00 C +ATOM 71 H4' DA A 3 -8.637 -6.237 -1.817 1.00 0.00 H +ATOM 72 O4' DA A 3 -6.937 -6.226 -3.062 1.00 0.00 O +ATOM 73 C1' DA A 3 -5.842 -5.472 -2.586 1.00 0.00 C +ATOM 74 H1' DA A 3 -5.492 -5.847 -1.671 1.00 0.00 H +ATOM 75 N9 DA A 3 -4.746 -5.430 -3.637 1.00 0.00 N +ATOM 76 C8 DA A 3 -4.931 -5.441 -4.966 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.894 -5.694 -5.465 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.865 -5.094 -5.596 1.00 0.00 N +ATOM 79 C5 DA A 3 -2.922 -5.026 -4.522 1.00 0.00 C +ATOM 80 C6 DA A 3 -1.655 -4.472 -4.380 1.00 0.00 C +ATOM 81 N6 DA A 3 -0.923 -3.775 -5.273 1.00 0.00 N +ATOM 82 H61 DA A 3 -0.235 -3.206 -4.924 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.569 -3.326 -5.947 1.00 0.00 H +ATOM 84 N1 DA A 3 -0.991 -4.424 -3.252 1.00 0.00 N +ATOM 85 C2 DA A 3 -1.574 -4.947 -2.207 1.00 0.00 C +ATOM 86 H2 DA A 3 -0.882 -4.861 -1.382 1.00 0.00 H +ATOM 87 N3 DA A 3 -2.882 -5.468 -2.139 1.00 0.00 N +ATOM 88 C4 DA A 3 -3.393 -5.477 -3.357 1.00 0.00 C +ATOM 89 C3' DA A 3 -7.786 -4.277 -1.873 1.00 0.00 C +ATOM 90 H3' DA A 3 -8.504 -3.463 -2.182 1.00 0.00 H +ATOM 91 C2' DA A 3 -6.356 -4.024 -2.473 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.616 -3.550 -3.438 1.00 0.00 H +ATOM 93 H2'' DA A 3 -5.790 -3.337 -1.835 1.00 0.00 H +ATOM 94 O3' DA A 3 -7.694 -4.295 -0.382 1.00 0.00 O +ATOM 95 P DC A 4 -8.626 -3.374 0.506 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.855 -4.079 1.765 1.00 0.00 O +ATOM 97 OP2 DC A 4 -9.818 -3.099 -0.325 1.00 0.00 O +ATOM 98 O5' DC A 4 -7.807 -2.019 0.776 1.00 0.00 O +ATOM 99 C5' DC A 4 -7.599 -0.933 -0.167 1.00 0.00 C +ATOM 100 H5' DC A 4 -6.526 -0.622 0.050 1.00 0.00 H +ATOM 101 H5'' DC A 4 -7.540 -1.439 -1.078 1.00 0.00 H +ATOM 102 C4' DC A 4 -8.527 0.180 -0.163 1.00 0.00 C +ATOM 103 H4' DC A 4 -9.425 -0.084 -0.791 1.00 0.00 H +ATOM 104 O4' DC A 4 -8.997 0.397 1.176 1.00 0.00 O +ATOM 105 C1' DC A 4 -8.414 1.564 1.710 1.00 0.00 C +ATOM 106 H1' DC A 4 -9.174 2.230 1.916 1.00 0.00 H +ATOM 107 N1 DC A 4 -7.746 1.246 2.975 1.00 0.00 N +ATOM 108 C6 DC A 4 -6.575 0.544 2.974 1.00 0.00 C +ATOM 109 H6 DC A 4 -6.045 0.422 2.034 1.00 0.00 H +ATOM 110 C5 DC A 4 -6.102 -0.021 4.146 1.00 0.00 C +ATOM 111 H5 DC A 4 -5.153 -0.583 4.108 1.00 0.00 H +ATOM 112 C4 DC A 4 -6.719 0.400 5.348 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.546 -0.316 6.369 1.00 0.00 N +ATOM 114 H41 DC A 4 -6.137 -1.162 6.117 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.872 0.177 7.095 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.608 1.350 5.399 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.148 1.838 4.195 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.170 2.561 4.221 1.00 0.00 O +ATOM 119 C3' DC A 4 -7.999 1.516 -0.587 1.00 0.00 C +ATOM 120 H3' DC A 4 -7.070 1.371 -1.065 1.00 0.00 H +ATOM 121 C2' DC A 4 -7.535 2.277 0.605 1.00 0.00 C +ATOM 122 H2' DC A 4 -6.577 2.055 0.832 1.00 0.00 H +ATOM 123 H2'' DC A 4 -7.702 3.355 0.431 1.00 0.00 H +ATOM 124 O3' DC A 4 -8.820 2.363 -1.457 1.00 0.00 O +ATOM 125 P DG A 5 -9.154 2.172 -3.030 1.00 0.00 P +ATOM 126 OP1 DG A 5 -8.923 3.427 -3.809 1.00 0.00 O +ATOM 127 OP2 DG A 5 -10.520 1.563 -3.065 1.00 0.00 O +ATOM 128 O5' DG A 5 -8.202 1.005 -3.576 1.00 0.00 O +ATOM 129 C5' DG A 5 -6.833 1.089 -3.748 1.00 0.00 C +ATOM 130 H5' DG A 5 -6.235 0.704 -2.939 1.00 0.00 H +ATOM 131 H5'' DG A 5 -6.754 2.106 -4.085 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.386 0.116 -4.913 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.329 -0.958 -4.563 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.226 0.215 -6.022 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.671 1.046 -7.041 1.00 0.00 C +ATOM 136 H1' DG A 5 -6.472 0.404 -7.896 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.879 2.033 -7.241 1.00 0.00 N +ATOM 138 C8 DG A 5 -7.820 3.345 -7.628 1.00 0.00 C +ATOM 139 H8 DG A 5 -6.852 3.804 -7.962 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.935 3.984 -7.698 1.00 0.00 N +ATOM 141 C5 DG A 5 -9.767 3.045 -7.050 1.00 0.00 C +ATOM 142 C6 DG A 5 -11.126 3.248 -6.536 1.00 0.00 C +ATOM 143 O6 DG A 5 -11.908 4.199 -6.533 1.00 0.00 O +ATOM 144 N1 DG A 5 -11.520 2.118 -5.833 1.00 0.00 N +ATOM 145 H1 DG A 5 -11.419 2.330 -4.868 1.00 0.00 H +ATOM 146 C2 DG A 5 -10.961 0.908 -6.035 1.00 0.00 C +ATOM 147 N2 DG A 5 -11.445 -0.055 -5.249 1.00 0.00 N +ATOM 148 H21 DG A 5 -11.604 0.289 -4.290 1.00 0.00 H +ATOM 149 H22 DG A 5 -10.761 -0.740 -5.095 1.00 0.00 H +ATOM 150 N3 DG A 5 -9.863 0.613 -6.610 1.00 0.00 N +ATOM 151 C4 DG A 5 -9.216 1.775 -6.962 1.00 0.00 C +ATOM 152 C3' DG A 5 -5.019 0.635 -5.352 1.00 0.00 C +ATOM 153 H3' DG A 5 -4.577 1.062 -4.475 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.461 1.689 -6.425 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.686 2.674 -5.864 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.671 1.945 -7.033 1.00 0.00 H +ATOM 157 O3' DG A 5 -4.102 -0.229 -5.992 1.00 0.00 O +ATOM 158 P DT A 6 -4.009 -1.804 -5.828 1.00 0.00 P +ATOM 159 OP1 DT A 6 -2.776 -2.326 -6.542 1.00 0.00 O +ATOM 160 OP2 DT A 6 -5.325 -2.305 -6.188 1.00 0.00 O +ATOM 161 O5' DT A 6 -3.853 -1.990 -4.289 1.00 0.00 O +ATOM 162 C5' DT A 6 -2.894 -1.273 -3.579 1.00 0.00 C +ATOM 163 H5' DT A 6 -1.951 -1.782 -3.396 1.00 0.00 H +ATOM 164 H5'' DT A 6 -2.740 -0.346 -4.014 1.00 0.00 H +ATOM 165 C4' DT A 6 -3.277 -0.975 -2.073 1.00 0.00 C +ATOM 166 H4' DT A 6 -4.278 -0.559 -2.200 1.00 0.00 H +ATOM 167 O4' DT A 6 -3.562 -2.067 -1.149 1.00 0.00 O +ATOM 168 C1' DT A 6 -3.500 -1.617 0.167 1.00 0.00 C +ATOM 169 H1' DT A 6 -4.398 -1.014 0.315 1.00 0.00 H +ATOM 170 N1 DT A 6 -3.504 -2.691 1.151 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.452 -2.725 2.179 1.00 0.00 C +ATOM 172 H6 DT A 6 -5.317 -2.188 1.933 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.445 -3.649 3.227 1.00 0.00 C +ATOM 174 C7 DT A 6 -5.588 -3.681 4.212 1.00 0.00 C +ATOM 175 H71 DT A 6 -5.750 -4.754 4.439 1.00 0.00 H +ATOM 176 H72 DT A 6 -5.175 -3.144 5.075 1.00 0.00 H +ATOM 177 H73 DT A 6 -6.461 -3.230 3.825 1.00 0.00 H +ATOM 178 C4 DT A 6 -3.289 -4.591 3.380 1.00 0.00 C +ATOM 179 O4 DT A 6 -3.163 -5.348 4.329 1.00 0.00 O +ATOM 180 N3 DT A 6 -2.319 -4.341 2.469 1.00 0.00 N +ATOM 181 H3 DT A 6 -1.562 -4.995 2.391 1.00 0.00 H +ATOM 182 C2 DT A 6 -2.399 -3.578 1.249 1.00 0.00 C +ATOM 183 O2 DT A 6 -1.472 -3.660 0.487 1.00 0.00 O +ATOM 184 C3' DT A 6 -2.209 -0.141 -1.285 1.00 0.00 C +ATOM 185 H3' DT A 6 -1.278 -0.324 -1.787 1.00 0.00 H +ATOM 186 C2' DT A 6 -2.241 -0.686 0.175 1.00 0.00 C +ATOM 187 H2' DT A 6 -1.357 -1.271 0.428 1.00 0.00 H +ATOM 188 H2'' DT A 6 -2.200 0.212 0.814 1.00 0.00 H +ATOM 189 O3' DT A 6 -2.297 1.314 -1.267 1.00 0.00 O +ATOM 190 P DA A 7 -3.591 2.116 -0.690 1.00 0.00 P +ATOM 191 OP1 DA A 7 -3.109 3.037 0.336 1.00 0.00 O +ATOM 192 OP2 DA A 7 -4.579 1.080 -0.274 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.127 2.899 -2.071 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.450 3.904 -2.784 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.172 4.789 -2.216 1.00 0.00 H +ATOM 196 H5'' DA A 7 -2.451 3.431 -3.040 1.00 0.00 H +ATOM 197 C4' DA A 7 -4.183 4.229 -4.079 1.00 0.00 C +ATOM 198 H4' DA A 7 -4.112 3.357 -4.755 1.00 0.00 H +ATOM 199 O4' DA A 7 -5.557 4.532 -3.875 1.00 0.00 O +ATOM 200 C1' DA A 7 -5.584 5.996 -3.835 1.00 0.00 C +ATOM 201 H1' DA A 7 -6.117 6.425 -4.645 1.00 0.00 H +ATOM 202 N9 DA A 7 -6.248 6.431 -2.535 1.00 0.00 N +ATOM 203 C8 DA A 7 -7.204 5.707 -1.828 1.00 0.00 C +ATOM 204 H8 DA A 7 -7.743 4.861 -2.349 1.00 0.00 H +ATOM 205 N7 DA A 7 -7.396 6.155 -0.583 1.00 0.00 N +ATOM 206 C5 DA A 7 -6.529 7.263 -0.495 1.00 0.00 C +ATOM 207 C6 DA A 7 -6.250 8.177 0.537 1.00 0.00 C +ATOM 208 N6 DA A 7 -6.671 8.067 1.798 1.00 0.00 N +ATOM 209 H61 DA A 7 -6.191 8.630 2.458 1.00 0.00 H +ATOM 210 H62 DA A 7 -7.042 7.146 1.954 1.00 0.00 H +ATOM 211 N1 DA A 7 -5.447 9.193 0.336 1.00 0.00 N +ATOM 212 C2 DA A 7 -4.864 9.269 -0.845 1.00 0.00 C +ATOM 213 H2 DA A 7 -4.062 9.965 -0.952 1.00 0.00 H +ATOM 214 N3 DA A 7 -4.973 8.442 -1.890 1.00 0.00 N +ATOM 215 C4 DA A 7 -5.814 7.401 -1.663 1.00 0.00 C +ATOM 216 C3' DA A 7 -3.631 5.429 -4.861 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.540 5.447 -4.792 1.00 0.00 H +ATOM 218 C2' DA A 7 -4.143 6.602 -4.048 1.00 0.00 C +ATOM 219 H2' DA A 7 -3.682 6.617 -3.084 1.00 0.00 H +ATOM 220 H2'' DA A 7 -4.220 7.605 -4.494 1.00 0.00 H +ATOM 221 O3' DA A 7 -4.302 5.573 -6.165 1.00 0.00 O +ATOM 222 P DA A 8 -3.698 6.595 -7.323 1.00 0.00 P +ATOM 223 OP1 DA A 8 -3.017 7.663 -6.634 1.00 0.00 O +ATOM 224 OP2 DA A 8 -4.764 6.952 -8.268 1.00 0.00 O +ATOM 225 O5' DA A 8 -2.590 5.721 -8.149 1.00 0.00 O +ATOM 226 C5' DA A 8 -1.321 5.463 -7.652 1.00 0.00 C +ATOM 227 H5' DA A 8 -0.962 6.335 -7.118 1.00 0.00 H +ATOM 228 H5'' DA A 8 -1.327 4.544 -7.084 1.00 0.00 H +ATOM 229 C4' DA A 8 -0.301 5.366 -8.768 1.00 0.00 C +ATOM 230 H4' DA A 8 -0.646 6.278 -9.347 1.00 0.00 H +ATOM 231 O4' DA A 8 1.018 5.525 -8.424 1.00 0.00 O +ATOM 232 C1' DA A 8 1.481 4.183 -8.121 1.00 0.00 C +ATOM 233 H1' DA A 8 2.566 4.120 -8.223 1.00 0.00 H +ATOM 234 N9 DA A 8 1.254 3.857 -6.699 1.00 0.00 N +ATOM 235 C8 DA A 8 2.030 4.422 -5.673 1.00 0.00 C +ATOM 236 H8 DA A 8 2.810 5.138 -5.922 1.00 0.00 H +ATOM 237 N7 DA A 8 1.694 3.969 -4.463 1.00 0.00 N +ATOM 238 C5 DA A 8 0.771 2.949 -4.715 1.00 0.00 C +ATOM 239 C6 DA A 8 -0.045 2.099 -4.000 1.00 0.00 C +ATOM 240 N6 DA A 8 -0.000 2.026 -2.669 1.00 0.00 N +ATOM 241 H61 DA A 8 0.545 2.674 -2.218 1.00 0.00 H +ATOM 242 H62 DA A 8 -0.717 1.469 -2.180 1.00 0.00 H +ATOM 243 N1 DA A 8 -0.954 1.363 -4.491 1.00 0.00 N +ATOM 244 C2 DA A 8 -1.094 1.326 -5.834 1.00 0.00 C +ATOM 245 H2 DA A 8 -1.897 0.622 -6.182 1.00 0.00 H +ATOM 246 N3 DA A 8 -0.507 2.127 -6.684 1.00 0.00 N +ATOM 247 C4 DA A 8 0.451 2.952 -6.103 1.00 0.00 C +ATOM 248 C3' DA A 8 -0.405 4.079 -9.609 1.00 0.00 C +ATOM 249 H3' DA A 8 -1.338 3.516 -9.365 1.00 0.00 H +ATOM 250 C2' DA A 8 0.838 3.318 -9.239 1.00 0.00 C +ATOM 251 H2' DA A 8 0.583 2.328 -8.847 1.00 0.00 H +ATOM 252 H2'' DA A 8 1.596 3.255 -10.006 1.00 0.00 H +ATOM 253 O3' DA A 8 -0.419 4.379 -10.911 1.00 0.00 O +ATOM 254 HO3' DA A 8 -1.080 5.028 -11.023 1.00 0.00 H +TER 255 DA A 8 +ATOM 256 HO5' DA B 1 -7.035 -0.063 11.238 1.00 0.00 H +ATOM 257 O5' DA B 1 -7.154 0.683 11.857 1.00 0.00 O +ATOM 258 C5' DA B 1 -6.217 1.603 11.325 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.302 1.019 11.183 1.00 0.00 H +ATOM 260 H5'' DA B 1 -5.978 2.383 12.029 1.00 0.00 H +ATOM 261 C4' DA B 1 -6.675 2.179 9.976 1.00 0.00 C +ATOM 262 H4' DA B 1 -7.745 2.139 9.835 1.00 0.00 H +ATOM 263 O4' DA B 1 -5.946 1.517 8.919 1.00 0.00 O +ATOM 264 C1' DA B 1 -4.670 2.060 8.665 1.00 0.00 C +ATOM 265 H1' DA B 1 -3.933 1.532 9.214 1.00 0.00 H +ATOM 266 N9 DA B 1 -4.326 2.024 7.197 1.00 0.00 N +ATOM 267 C8 DA B 1 -4.488 2.997 6.278 1.00 0.00 C +ATOM 268 H8 DA B 1 -5.065 3.883 6.584 1.00 0.00 H +ATOM 269 N7 DA B 1 -4.025 2.716 5.159 1.00 0.00 N +ATOM 270 C5 DA B 1 -3.425 1.423 5.316 1.00 0.00 C +ATOM 271 C6 DA B 1 -2.682 0.504 4.545 1.00 0.00 C +ATOM 272 N6 DA B 1 -2.340 0.628 3.265 1.00 0.00 N +ATOM 273 H61 DA B 1 -1.675 0.016 3.033 1.00 0.00 H +ATOM 274 H62 DA B 1 -2.734 1.377 2.694 1.00 0.00 H +ATOM 275 N1 DA B 1 -2.240 -0.624 5.096 1.00 0.00 N +ATOM 276 C2 DA B 1 -2.390 -0.801 6.399 1.00 0.00 C +ATOM 277 H2 DA B 1 -2.009 -1.720 6.760 1.00 0.00 H +ATOM 278 N3 DA B 1 -2.991 0.027 7.270 1.00 0.00 N +ATOM 279 C4 DA B 1 -3.551 1.045 6.627 1.00 0.00 C +ATOM 280 C3' DA B 1 -6.192 3.651 9.797 1.00 0.00 C +ATOM 281 H3' DA B 1 -6.584 4.168 8.944 1.00 0.00 H +ATOM 282 C2' DA B 1 -4.727 3.469 9.440 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.405 4.331 8.872 1.00 0.00 H +ATOM 284 H2'' DA B 1 -4.217 3.255 10.347 1.00 0.00 H +ATOM 285 O3' DA B 1 -6.529 4.408 10.929 1.00 0.00 O +ATOM 286 P DA B 2 -7.807 5.395 11.076 1.00 0.00 P +ATOM 287 OP1 DA B 2 -7.713 5.962 12.407 1.00 0.00 O +ATOM 288 OP2 DA B 2 -9.105 4.752 10.662 1.00 0.00 O +ATOM 289 O5' DA B 2 -7.700 6.589 9.990 1.00 0.00 O +ATOM 290 C5' DA B 2 -7.631 6.391 8.538 1.00 0.00 C +ATOM 291 H5' DA B 2 -7.801 5.360 8.288 1.00 0.00 H +ATOM 292 H5'' DA B 2 -8.462 7.036 8.095 1.00 0.00 H +ATOM 293 C4' DA B 2 -6.224 6.851 8.015 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.409 6.516 8.630 1.00 0.00 H +ATOM 295 O4' DA B 2 -6.042 6.155 6.846 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.024 6.899 6.106 1.00 0.00 C +ATOM 297 H1' DA B 2 -4.024 6.757 6.525 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.911 6.338 4.766 1.00 0.00 N +ATOM 299 C8 DA B 2 -5.635 5.339 4.121 1.00 0.00 C +ATOM 300 H8 DA B 2 -6.454 4.796 4.551 1.00 0.00 H +ATOM 301 N7 DA B 2 -5.309 5.230 2.859 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.286 6.115 2.679 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.489 6.451 1.568 1.00 0.00 C +ATOM 304 N6 DA B 2 -3.423 5.794 0.421 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.613 6.010 -0.153 1.00 0.00 H +ATOM 306 H62 DA B 2 -3.660 4.706 0.489 1.00 0.00 H +ATOM 307 N1 DA B 2 -2.671 7.497 1.648 1.00 0.00 N +ATOM 308 C2 DA B 2 -2.516 8.064 2.789 1.00 0.00 C +ATOM 309 H2 DA B 2 -1.885 8.878 2.781 1.00 0.00 H +ATOM 310 N3 DA B 2 -3.129 7.877 3.937 1.00 0.00 N +ATOM 311 C4 DA B 2 -3.998 6.835 3.799 1.00 0.00 C +ATOM 312 C3' DA B 2 -6.047 8.329 7.686 1.00 0.00 C +ATOM 313 H3' DA B 2 -7.010 8.845 7.802 1.00 0.00 H +ATOM 314 C2' DA B 2 -5.733 8.252 6.141 1.00 0.00 C +ATOM 315 H2' DA B 2 -6.636 8.361 5.582 1.00 0.00 H +ATOM 316 H2'' DA B 2 -5.084 9.131 5.834 1.00 0.00 H +ATOM 317 O3' DA B 2 -5.161 8.951 8.542 1.00 0.00 O +ATOM 318 P DA B 3 -4.540 10.410 8.378 1.00 0.00 P +ATOM 319 OP1 DA B 3 -3.774 10.690 9.584 1.00 0.00 O +ATOM 320 OP2 DA B 3 -5.660 11.399 8.100 1.00 0.00 O +ATOM 321 O5' DA B 3 -3.482 10.411 7.165 1.00 0.00 O +ATOM 322 C5' DA B 3 -2.545 9.438 7.087 1.00 0.00 C +ATOM 323 H5' DA B 3 -2.751 8.569 7.699 1.00 0.00 H +ATOM 324 H5'' DA B 3 -2.673 9.031 6.038 1.00 0.00 H +ATOM 325 C4' DA B 3 -1.073 9.933 7.270 1.00 0.00 C +ATOM 326 H4' DA B 3 -1.087 10.678 8.051 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.164 8.877 7.599 1.00 0.00 O +ATOM 328 C1' DA B 3 0.471 8.390 6.372 1.00 0.00 C +ATOM 329 H1' DA B 3 1.456 7.981 6.385 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.322 7.208 5.892 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.127 6.397 6.602 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.479 6.586 7.650 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.746 5.376 5.993 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.109 5.539 4.719 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.250 4.930 3.435 1.00 0.00 C +ATOM 336 N6 DA B 3 -2.143 4.009 3.075 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.218 3.648 2.107 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.753 3.725 3.850 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.421 5.240 2.438 1.00 0.00 N +ATOM 340 C2 DA B 3 0.407 6.276 2.521 1.00 0.00 C +ATOM 341 H2 DA B 3 1.048 6.581 1.733 1.00 0.00 H +ATOM 342 N3 DA B 3 0.541 6.977 3.638 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.143 6.483 4.732 1.00 0.00 C +ATOM 344 C3' DA B 3 -0.536 10.790 6.035 1.00 0.00 C +ATOM 345 H3' DA B 3 -1.244 11.143 5.348 1.00 0.00 H +ATOM 346 C2' DA B 3 0.332 9.664 5.482 1.00 0.00 C +ATOM 347 H2' DA B 3 -0.124 9.515 4.547 1.00 0.00 H +ATOM 348 H2'' DA B 3 1.305 10.088 5.433 1.00 0.00 H +ATOM 349 O3' DA B 3 0.390 11.730 6.561 1.00 0.00 O +ATOM 350 HO3' DA B 3 0.439 12.405 5.845 1.00 0.00 H +TER 351 DA B 3 +ATOM 352 HO5' DC C 1 2.170 3.087 0.909 1.00 0.00 H +ATOM 353 O5' DC C 1 2.373 3.988 0.723 1.00 0.00 O +ATOM 354 C5' DC C 1 3.756 4.162 0.922 1.00 0.00 C +ATOM 355 H5' DC C 1 4.042 3.789 1.953 1.00 0.00 H +ATOM 356 H5'' DC C 1 3.961 5.210 0.855 1.00 0.00 H +ATOM 357 C4' DC C 1 4.646 3.506 -0.207 1.00 0.00 C +ATOM 358 H4' DC C 1 5.642 3.751 0.101 1.00 0.00 H +ATOM 359 O4' DC C 1 4.546 2.065 -0.142 1.00 0.00 O +ATOM 360 C1' DC C 1 4.056 1.648 -1.448 1.00 0.00 C +ATOM 361 H1' DC C 1 4.922 1.248 -2.011 1.00 0.00 H +ATOM 362 N1 DC C 1 3.040 0.608 -1.286 1.00 0.00 N +ATOM 363 C6 DC C 1 2.322 0.380 -0.138 1.00 0.00 C +ATOM 364 H6 DC C 1 2.329 1.131 0.616 1.00 0.00 H +ATOM 365 C5 DC C 1 1.454 -0.618 -0.067 1.00 0.00 C +ATOM 366 H5 DC C 1 0.942 -0.808 0.769 1.00 0.00 H +ATOM 367 C4 DC C 1 1.246 -1.406 -1.271 1.00 0.00 C +ATOM 368 N4 DC C 1 0.418 -2.397 -1.419 1.00 0.00 N +ATOM 369 H41 DC C 1 0.211 -2.590 -2.330 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.051 -2.767 -0.706 1.00 0.00 H +ATOM 371 N3 DC C 1 1.892 -1.103 -2.400 1.00 0.00 N +ATOM 372 C2 DC C 1 2.693 -0.053 -2.405 1.00 0.00 C +ATOM 373 O2 DC C 1 3.290 0.186 -3.488 1.00 0.00 O +ATOM 374 C3' DC C 1 4.441 3.951 -1.608 1.00 0.00 C +ATOM 375 H3' DC C 1 3.943 4.896 -1.692 1.00 0.00 H +ATOM 376 C2' DC C 1 3.480 2.909 -2.136 1.00 0.00 C +ATOM 377 H2' DC C 1 2.427 3.217 -1.868 1.00 0.00 H +ATOM 378 H2'' DC C 1 3.557 3.020 -3.203 1.00 0.00 H +ATOM 379 O3' DC C 1 5.639 3.912 -2.494 1.00 0.00 O +ATOM 380 P DC C 2 6.347 5.185 -3.035 1.00 0.00 P +ATOM 381 OP1 DC C 2 7.585 4.797 -3.792 1.00 0.00 O +ATOM 382 OP2 DC C 2 6.526 6.042 -1.842 1.00 0.00 O +ATOM 383 O5' DC C 2 5.320 5.883 -4.072 1.00 0.00 O +ATOM 384 C5' DC C 2 5.399 7.284 -4.314 1.00 0.00 C +ATOM 385 H5' DC C 2 6.384 7.621 -4.380 1.00 0.00 H +ATOM 386 H5'' DC C 2 5.019 7.851 -3.420 1.00 0.00 H +ATOM 387 C4' DC C 2 4.668 7.793 -5.528 1.00 0.00 C +ATOM 388 H4' DC C 2 5.046 7.330 -6.455 1.00 0.00 H +ATOM 389 O4' DC C 2 3.315 7.527 -5.358 1.00 0.00 O +ATOM 390 C1' DC C 2 2.609 8.587 -4.860 1.00 0.00 C +ATOM 391 H1' DC C 2 1.814 8.794 -5.609 1.00 0.00 H +ATOM 392 N1 DC C 2 2.119 8.206 -3.567 1.00 0.00 N +ATOM 393 C6 DC C 2 2.355 6.961 -3.030 1.00 0.00 C +ATOM 394 H6 DC C 2 2.959 6.171 -3.529 1.00 0.00 H +ATOM 395 C5 DC C 2 1.564 6.535 -1.991 1.00 0.00 C +ATOM 396 H5 DC C 2 1.772 5.507 -1.539 1.00 0.00 H +ATOM 397 C4 DC C 2 0.552 7.428 -1.577 1.00 0.00 C +ATOM 398 N4 DC C 2 -0.397 7.079 -0.687 1.00 0.00 N +ATOM 399 H41 DC C 2 -0.303 6.341 -0.009 1.00 0.00 H +ATOM 400 H42 DC C 2 -1.097 7.797 -0.426 1.00 0.00 H +ATOM 401 N3 DC C 2 0.384 8.635 -1.924 1.00 0.00 N +ATOM 402 C2 DC C 2 1.249 9.058 -2.814 1.00 0.00 C +ATOM 403 O2 DC C 2 1.208 10.221 -3.143 1.00 0.00 O +ATOM 404 C3' DC C 2 4.876 9.338 -5.563 1.00 0.00 C +ATOM 405 H3' DC C 2 5.849 9.595 -5.024 1.00 0.00 H +ATOM 406 C2' DC C 2 3.620 9.773 -4.854 1.00 0.00 C +ATOM 407 H2' DC C 2 3.900 9.965 -3.761 1.00 0.00 H +ATOM 408 H2'' DC C 2 3.112 10.628 -5.298 1.00 0.00 H +ATOM 409 O3' DC C 2 4.829 9.909 -6.932 1.00 0.00 O +ATOM 410 P DC C 3 6.178 10.251 -7.704 1.00 0.00 P +ATOM 411 OP1 DC C 3 7.149 10.788 -6.801 1.00 0.00 O +ATOM 412 OP2 DC C 3 5.797 11.013 -8.924 1.00 0.00 O +ATOM 413 O5' DC C 3 6.645 8.718 -8.122 1.00 0.00 O +ATOM 414 C5' DC C 3 7.506 7.888 -7.314 1.00 0.00 C +ATOM 415 H5' DC C 3 8.420 8.397 -7.106 1.00 0.00 H +ATOM 416 H5'' DC C 3 6.972 7.957 -6.329 1.00 0.00 H +ATOM 417 C4' DC C 3 7.791 6.354 -7.367 1.00 0.00 C +ATOM 418 H4' DC C 3 8.471 6.265 -6.623 1.00 0.00 H +ATOM 419 O4' DC C 3 6.631 5.572 -7.180 1.00 0.00 O +ATOM 420 C1' DC C 3 7.119 4.234 -7.182 1.00 0.00 C +ATOM 421 H1' DC C 3 7.713 4.208 -6.252 1.00 0.00 H +ATOM 422 N1 DC C 3 5.970 3.253 -7.038 1.00 0.00 N +ATOM 423 C6 DC C 3 5.683 2.866 -5.794 1.00 0.00 C +ATOM 424 H6 DC C 3 6.261 3.295 -4.964 1.00 0.00 H +ATOM 425 C5 DC C 3 4.693 1.999 -5.577 1.00 0.00 C +ATOM 426 H5 DC C 3 4.414 1.913 -4.616 1.00 0.00 H +ATOM 427 C4 DC C 3 3.900 1.493 -6.631 1.00 0.00 C +ATOM 428 N4 DC C 3 3.003 0.592 -6.357 1.00 0.00 N +ATOM 429 H41 DC C 3 2.924 0.253 -5.431 1.00 0.00 H +ATOM 430 H42 DC C 3 2.326 0.235 -7.120 1.00 0.00 H +ATOM 431 N3 DC C 3 4.136 1.894 -7.831 1.00 0.00 N +ATOM 432 C2 DC C 3 5.202 2.706 -8.087 1.00 0.00 C +ATOM 433 O2 DC C 3 5.464 2.939 -9.243 1.00 0.00 O +ATOM 434 C3' DC C 3 8.469 5.779 -8.699 1.00 0.00 C +ATOM 435 H3' DC C 3 7.899 6.093 -9.571 1.00 0.00 H +ATOM 436 C2' DC C 3 7.916 4.329 -8.563 1.00 0.00 C +ATOM 437 H2' DC C 3 7.366 4.054 -9.588 1.00 0.00 H +ATOM 438 H2'' DC C 3 8.790 3.575 -8.423 1.00 0.00 H +ATOM 439 O3' DC C 3 9.937 5.904 -8.856 1.00 0.00 O +ATOM 440 HO3' DC C 3 10.138 5.420 -9.682 1.00 0.00 H +TER 441 DC C 3 +ATOM 442 HO5' DG D 1 1.495 -6.375 8.220 1.00 0.00 H +ATOM 443 O5' DG D 1 1.046 -5.877 8.888 1.00 0.00 O +ATOM 444 C5' DG D 1 0.722 -4.634 8.232 1.00 0.00 C +ATOM 445 H5' DG D 1 0.942 -3.711 8.820 1.00 0.00 H +ATOM 446 H5'' DG D 1 -0.332 -4.635 7.943 1.00 0.00 H +ATOM 447 C4' DG D 1 1.546 -4.327 6.924 1.00 0.00 C +ATOM 448 H4' DG D 1 2.598 -3.991 7.146 1.00 0.00 H +ATOM 449 O4' DG D 1 1.409 -5.410 6.065 1.00 0.00 O +ATOM 450 C1' DG D 1 0.599 -5.082 4.932 1.00 0.00 C +ATOM 451 H1' DG D 1 1.327 -5.010 4.037 1.00 0.00 H +ATOM 452 N9 DG D 1 -0.247 -6.409 4.706 1.00 0.00 N +ATOM 453 C8 DG D 1 -0.441 -7.411 5.589 1.00 0.00 C +ATOM 454 H8 DG D 1 -0.202 -7.297 6.613 1.00 0.00 H +ATOM 455 N7 DG D 1 -0.858 -8.478 5.084 1.00 0.00 N +ATOM 456 C5 DG D 1 -0.862 -8.268 3.634 1.00 0.00 C +ATOM 457 C6 DG D 1 -1.175 -9.073 2.486 1.00 0.00 C +ATOM 458 O6 DG D 1 -1.670 -10.232 2.401 1.00 0.00 O +ATOM 459 N1 DG D 1 -0.939 -8.462 1.240 1.00 0.00 N +ATOM 460 H1 DG D 1 -1.136 -8.918 0.406 1.00 0.00 H +ATOM 461 C2 DG D 1 -0.365 -7.211 1.239 1.00 0.00 C +ATOM 462 N2 DG D 1 0.013 -6.872 0.025 1.00 0.00 N +ATOM 463 H21 DG D 1 0.412 -6.019 0.013 1.00 0.00 H +ATOM 464 H22 DG D 1 0.019 -7.626 -0.780 1.00 0.00 H +ATOM 465 N3 DG D 1 -0.159 -6.473 2.286 1.00 0.00 N +ATOM 466 C4 DG D 1 -0.437 -7.000 3.459 1.00 0.00 C +ATOM 467 C3' DG D 1 0.878 -3.148 6.203 1.00 0.00 C +ATOM 468 H3' DG D 1 0.498 -2.501 6.898 1.00 0.00 H +ATOM 469 C2' DG D 1 -0.167 -3.839 5.343 1.00 0.00 C +ATOM 470 H2' DG D 1 -0.966 -4.001 6.004 1.00 0.00 H +ATOM 471 H2'' DG D 1 -0.463 -3.216 4.469 1.00 0.00 H +ATOM 472 O3' DG D 1 1.513 -2.374 5.186 1.00 0.00 O +ATOM 473 P DG D 2 2.744 -1.346 5.420 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.409 -1.307 4.108 1.00 0.00 O +ATOM 475 OP2 DG D 2 3.529 -1.801 6.550 1.00 0.00 O +ATOM 476 O5' DG D 2 1.990 0.081 5.756 1.00 0.00 O +ATOM 477 C5' DG D 2 1.544 0.922 4.768 1.00 0.00 C +ATOM 478 H5' DG D 2 0.787 0.422 4.164 1.00 0.00 H +ATOM 479 H5'' DG D 2 2.432 1.172 4.112 1.00 0.00 H +ATOM 480 C4' DG D 2 0.877 2.177 5.394 1.00 0.00 C +ATOM 481 H4' DG D 2 0.400 2.747 4.575 1.00 0.00 H +ATOM 482 O4' DG D 2 -0.228 1.791 6.211 1.00 0.00 O +ATOM 483 C1' DG D 2 -0.064 2.089 7.610 1.00 0.00 C +ATOM 484 H1' DG D 2 -1.043 2.259 8.008 1.00 0.00 H +ATOM 485 N9 DG D 2 0.324 0.893 8.399 1.00 0.00 N +ATOM 486 C8 DG D 2 -0.567 0.135 9.068 1.00 0.00 C +ATOM 487 H8 DG D 2 -1.614 0.378 9.026 1.00 0.00 H +ATOM 488 N7 DG D 2 -0.092 -0.863 9.737 1.00 0.00 N +ATOM 489 C5 DG D 2 1.284 -0.690 9.530 1.00 0.00 C +ATOM 490 C6 DG D 2 2.475 -1.409 9.958 1.00 0.00 C +ATOM 491 O6 DG D 2 2.470 -2.356 10.744 1.00 0.00 O +ATOM 492 N1 DG D 2 3.606 -0.977 9.468 1.00 0.00 N +ATOM 493 H1 DG D 2 4.464 -1.548 9.473 1.00 0.00 H +ATOM 494 C2 DG D 2 3.812 0.185 8.875 1.00 0.00 C +ATOM 495 N2 DG D 2 4.946 0.385 8.229 1.00 0.00 N +ATOM 496 H21 DG D 2 5.502 -0.396 7.959 1.00 0.00 H +ATOM 497 H22 DG D 2 4.833 1.098 7.568 1.00 0.00 H +ATOM 498 N3 DG D 2 2.820 0.996 8.677 1.00 0.00 N +ATOM 499 C4 DG D 2 1.560 0.521 8.873 1.00 0.00 C +ATOM 500 C3' DG D 2 1.713 3.144 6.264 1.00 0.00 C +ATOM 501 H3' DG D 2 2.626 2.683 6.592 1.00 0.00 H +ATOM 502 C2' DG D 2 0.794 3.320 7.522 1.00 0.00 C +ATOM 503 H2' DG D 2 1.333 3.477 8.420 1.00 0.00 H +ATOM 504 H2'' DG D 2 0.182 4.170 7.443 1.00 0.00 H +ATOM 505 O3' DG D 2 1.962 4.467 5.833 1.00 0.00 O +ATOM 506 P DG D 3 3.100 5.410 6.480 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.274 4.460 6.730 1.00 0.00 O +ATOM 508 OP2 DG D 3 2.507 6.239 7.605 1.00 0.00 O +ATOM 509 O5' DG D 3 3.494 6.530 5.283 1.00 0.00 O +ATOM 510 C5' DG D 3 4.181 6.169 4.020 1.00 0.00 C +ATOM 511 H5' DG D 3 4.265 5.077 3.883 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.606 6.400 3.046 1.00 0.00 H +ATOM 513 C4' DG D 3 5.634 6.772 4.041 1.00 0.00 C +ATOM 514 H4' DG D 3 5.586 7.739 4.384 1.00 0.00 H +ATOM 515 O4' DG D 3 6.465 6.024 5.037 1.00 0.00 O +ATOM 516 C1' DG D 3 7.275 5.061 4.460 1.00 0.00 C +ATOM 517 H1' DG D 3 8.286 5.459 4.560 1.00 0.00 H +ATOM 518 N9 DG D 3 7.281 3.740 5.176 1.00 0.00 N +ATOM 519 C8 DG D 3 7.939 3.505 6.270 1.00 0.00 C +ATOM 520 H8 DG D 3 8.350 4.214 6.899 1.00 0.00 H +ATOM 521 N7 DG D 3 7.993 2.278 6.604 1.00 0.00 N +ATOM 522 C5 DG D 3 7.143 1.704 5.729 1.00 0.00 C +ATOM 523 C6 DG D 3 6.592 0.364 5.646 1.00 0.00 C +ATOM 524 O6 DG D 3 6.939 -0.645 6.338 1.00 0.00 O +ATOM 525 N1 DG D 3 5.722 0.127 4.629 1.00 0.00 N +ATOM 526 H1 DG D 3 5.200 -0.709 4.468 1.00 0.00 H +ATOM 527 C2 DG D 3 5.372 1.054 3.755 1.00 0.00 C +ATOM 528 N2 DG D 3 4.416 0.793 2.882 1.00 0.00 N +ATOM 529 H21 DG D 3 3.911 -0.110 2.877 1.00 0.00 H +ATOM 530 H22 DG D 3 4.138 1.481 2.132 1.00 0.00 H +ATOM 531 N3 DG D 3 5.900 2.308 3.713 1.00 0.00 N +ATOM 532 C4 DG D 3 6.649 2.616 4.818 1.00 0.00 C +ATOM 533 C3' DG D 3 6.380 6.543 2.719 1.00 0.00 C +ATOM 534 H3' DG D 3 5.862 6.463 1.780 1.00 0.00 H +ATOM 535 C2' DG D 3 6.924 5.097 2.928 1.00 0.00 C +ATOM 536 H2' DG D 3 6.088 4.455 2.596 1.00 0.00 H +ATOM 537 H2'' DG D 3 7.785 4.923 2.292 1.00 0.00 H +ATOM 538 O3' DG D 3 7.569 7.320 2.607 1.00 0.00 O +ATOM 539 HO3' DG D 3 8.214 6.795 2.070 1.00 0.00 H +TER 540 DG D 3 +ATOM 541 HO5' DT E 1 0.306 -8.719 -0.952 1.00 0.00 H +ATOM 542 O5' DT E 1 0.124 -9.144 -1.757 1.00 0.00 O +ATOM 543 C5' DT E 1 -0.271 -8.359 -2.818 1.00 0.00 C +ATOM 544 H5' DT E 1 0.401 -7.529 -3.149 1.00 0.00 H +ATOM 545 H5'' DT E 1 -1.127 -7.783 -2.575 1.00 0.00 H +ATOM 546 C4' DT E 1 -0.663 -9.166 -4.062 1.00 0.00 C +ATOM 547 H4' DT E 1 -1.192 -10.128 -3.865 1.00 0.00 H +ATOM 548 O4' DT E 1 -1.570 -8.403 -4.866 1.00 0.00 O +ATOM 549 C1' DT E 1 -1.246 -8.704 -6.223 1.00 0.00 C +ATOM 550 H1' DT E 1 -1.368 -9.723 -6.422 1.00 0.00 H +ATOM 551 N1 DT E 1 -2.139 -7.882 -7.091 1.00 0.00 N +ATOM 552 C6 DT E 1 -1.699 -6.629 -7.432 1.00 0.00 C +ATOM 553 H6 DT E 1 -0.929 -6.180 -6.838 1.00 0.00 H +ATOM 554 C5 DT E 1 -2.231 -5.939 -8.448 1.00 0.00 C +ATOM 555 C7 DT E 1 -1.594 -4.643 -8.941 1.00 0.00 C +ATOM 556 H71 DT E 1 -1.347 -4.643 -9.948 1.00 0.00 H +ATOM 557 H72 DT E 1 -2.293 -3.892 -8.770 1.00 0.00 H +ATOM 558 H73 DT E 1 -0.783 -4.270 -8.266 1.00 0.00 H +ATOM 559 C4 DT E 1 -3.374 -6.476 -9.209 1.00 0.00 C +ATOM 560 O4 DT E 1 -3.848 -6.122 -10.314 1.00 0.00 O +ATOM 561 N3 DT E 1 -3.909 -7.637 -8.608 1.00 0.00 N +ATOM 562 H3 DT E 1 -4.812 -7.885 -8.860 1.00 0.00 H +ATOM 563 C2 DT E 1 -3.282 -8.454 -7.650 1.00 0.00 C +ATOM 564 O2 DT E 1 -3.665 -9.595 -7.250 1.00 0.00 O +ATOM 565 C3' DT E 1 0.525 -9.441 -4.982 1.00 0.00 C +ATOM 566 H3' DT E 1 1.500 -9.281 -4.542 1.00 0.00 H +ATOM 567 C2' DT E 1 0.283 -8.511 -6.239 1.00 0.00 C +ATOM 568 H2' DT E 1 0.600 -7.476 -6.102 1.00 0.00 H +ATOM 569 H2'' DT E 1 0.559 -8.983 -7.143 1.00 0.00 H +ATOM 570 O3' DT E 1 0.436 -10.796 -5.581 1.00 0.00 O +ATOM 571 P DT E 2 1.737 -11.623 -6.097 1.00 0.00 P +ATOM 572 OP1 DT E 2 1.220 -12.830 -6.745 1.00 0.00 O +ATOM 573 OP2 DT E 2 2.613 -11.876 -4.954 1.00 0.00 O +ATOM 574 O5' DT E 2 2.501 -10.618 -7.217 1.00 0.00 O +ATOM 575 C5' DT E 2 3.432 -9.596 -6.880 1.00 0.00 C +ATOM 576 H5' DT E 2 3.053 -9.039 -6.030 1.00 0.00 H +ATOM 577 H5'' DT E 2 4.459 -9.966 -6.589 1.00 0.00 H +ATOM 578 C4' DT E 2 3.685 -8.619 -8.032 1.00 0.00 C +ATOM 579 H4' DT E 2 3.598 -9.163 -8.922 1.00 0.00 H +ATOM 580 O4' DT E 2 2.655 -7.585 -8.144 1.00 0.00 O +ATOM 581 C1' DT E 2 3.221 -6.333 -8.512 1.00 0.00 C +ATOM 582 H1' DT E 2 3.661 -6.364 -9.510 1.00 0.00 H +ATOM 583 N1 DT E 2 2.495 -5.047 -8.260 1.00 0.00 N +ATOM 584 C6 DT E 2 2.380 -4.509 -6.991 1.00 0.00 C +ATOM 585 H6 DT E 2 2.686 -4.975 -6.110 1.00 0.00 H +ATOM 586 C5 DT E 2 2.060 -3.217 -6.852 1.00 0.00 C +ATOM 587 C7 DT E 2 2.164 -2.542 -5.453 1.00 0.00 C +ATOM 588 H71 DT E 2 3.169 -2.109 -5.395 1.00 0.00 H +ATOM 589 H72 DT E 2 1.285 -1.964 -5.267 1.00 0.00 H +ATOM 590 H73 DT E 2 2.048 -3.266 -4.656 1.00 0.00 H +ATOM 591 C4 DT E 2 1.860 -2.339 -7.997 1.00 0.00 C +ATOM 592 O4 DT E 2 1.328 -1.257 -8.001 1.00 0.00 O +ATOM 593 N3 DT E 2 2.045 -2.878 -9.241 1.00 0.00 N +ATOM 594 H3 DT E 2 1.543 -2.369 -9.937 1.00 0.00 H +ATOM 595 C2 DT E 2 2.245 -4.232 -9.419 1.00 0.00 C +ATOM 596 O2 DT E 2 2.230 -4.708 -10.544 1.00 0.00 O +ATOM 597 C3' DT E 2 5.012 -7.785 -7.854 1.00 0.00 C +ATOM 598 H3' DT E 2 5.659 -8.179 -7.027 1.00 0.00 H +ATOM 599 C2' DT E 2 4.419 -6.430 -7.548 1.00 0.00 C +ATOM 600 H2' DT E 2 4.030 -6.397 -6.512 1.00 0.00 H +ATOM 601 H2'' DT E 2 5.004 -5.567 -7.717 1.00 0.00 H +ATOM 602 O3' DT E 2 5.762 -7.745 -9.120 1.00 0.00 O +ATOM 603 P DT E 3 7.321 -7.908 -9.078 1.00 0.00 P +ATOM 604 OP1 DT E 3 7.734 -8.458 -10.401 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.815 -8.571 -7.824 1.00 0.00 O +ATOM 606 O5' DT E 3 8.018 -6.425 -9.111 1.00 0.00 O +ATOM 607 C5' DT E 3 7.913 -5.499 -8.070 1.00 0.00 C +ATOM 608 H5' DT E 3 7.250 -5.984 -7.332 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.967 -5.266 -7.700 1.00 0.00 H +ATOM 610 C4' DT E 3 7.300 -4.103 -8.336 1.00 0.00 C +ATOM 611 H4' DT E 3 6.322 -4.236 -8.740 1.00 0.00 H +ATOM 612 O4' DT E 3 7.106 -3.453 -7.091 1.00 0.00 O +ATOM 613 C1' DT E 3 7.014 -2.057 -7.219 1.00 0.00 C +ATOM 614 H1' DT E 3 5.959 -1.734 -7.098 1.00 0.00 H +ATOM 615 N1 DT E 3 7.868 -1.447 -6.249 1.00 0.00 N +ATOM 616 C6 DT E 3 7.131 -0.890 -5.219 1.00 0.00 C +ATOM 617 H6 DT E 3 6.017 -0.976 -5.306 1.00 0.00 H +ATOM 618 C5 DT E 3 7.690 -0.395 -4.145 1.00 0.00 C +ATOM 619 C7 DT E 3 6.865 0.025 -2.948 1.00 0.00 C +ATOM 620 H71 DT E 3 5.832 -0.218 -3.206 1.00 0.00 H +ATOM 621 H72 DT E 3 6.879 1.073 -2.875 1.00 0.00 H +ATOM 622 H73 DT E 3 7.216 -0.614 -2.126 1.00 0.00 H +ATOM 623 C4 DT E 3 9.139 -0.324 -4.007 1.00 0.00 C +ATOM 624 O4 DT E 3 9.797 0.165 -3.062 1.00 0.00 O +ATOM 625 N3 DT E 3 9.810 -0.971 -5.071 1.00 0.00 N +ATOM 626 H3 DT E 3 10.844 -0.945 -5.017 1.00 0.00 H +ATOM 627 C2 DT E 3 9.259 -1.550 -6.190 1.00 0.00 C +ATOM 628 O2 DT E 3 9.984 -2.065 -7.001 1.00 0.00 O +ATOM 629 C3' DT E 3 8.047 -3.170 -9.226 1.00 0.00 C +ATOM 630 H3' DT E 3 9.169 -3.189 -8.955 1.00 0.00 H +ATOM 631 C2' DT E 3 7.389 -1.874 -8.756 1.00 0.00 C +ATOM 632 H2' DT E 3 8.019 -0.984 -8.826 1.00 0.00 H +ATOM 633 H2'' DT E 3 6.447 -1.558 -9.395 1.00 0.00 H +ATOM 634 O3' DT E 3 7.727 -3.431 -10.604 1.00 0.00 O +ATOM 635 HO3' DT E 3 7.242 -4.271 -10.606 1.00 0.00 H +TER 636 DT E 3 +HETATM 637 HO5' DAN F 1 9.327 -4.827 3.264 1.00 0.00 H +HETATM 638 O5' DAN F 1 8.774 -4.954 4.033 1.00 0.00 O +HETATM 639 C5' DAN F 1 8.094 -3.839 4.405 1.00 0.00 C +HETATM 640 H5' DAN F 1 8.142 -3.069 3.681 1.00 0.00 H +HETATM 641 H5'' DAN F 1 8.498 -3.443 5.382 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.585 -4.216 4.601 1.00 0.00 C +HETATM 643 H4' DAN F 1 6.327 -3.509 5.447 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.839 -3.922 3.413 1.00 0.00 O +HETATM 645 C1' DAN F 1 4.493 -4.341 3.610 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.004 -3.546 4.249 1.00 0.00 H +HETATM 647 N9 DAN F 1 3.668 -4.424 2.308 1.00 0.00 N +HETATM 648 C8 DAN F 1 2.537 -3.688 2.139 1.00 0.00 C +HETATM 649 H8 DAN F 1 2.166 -2.921 2.863 1.00 0.00 H +HETATM 650 N7 DAN F 1 2.004 -3.802 0.977 1.00 0.00 N +HETATM 651 C5 DAN F 1 2.729 -4.764 0.351 1.00 0.00 C +HETATM 652 C6 DAN F 1 2.719 -5.398 -0.938 1.00 0.00 C +HETATM 653 N6 DAN F 1 1.851 -5.329 -1.842 1.00 0.00 N +HETATM 654 H61 DAN F 1 2.120 -5.906 -2.608 1.00 0.00 H +HETATM 655 H62 DAN F 1 1.247 -4.547 -1.818 1.00 0.00 H +HETATM 656 N1 DAN F 1 3.723 -6.282 -1.300 1.00 0.00 N +HETATM 657 C2 DAN F 1 4.543 -6.597 -0.364 1.00 0.00 C +HETATM 658 H2 DAN F 1 5.239 -7.360 -0.624 1.00 0.00 H +HETATM 659 N3 DAN F 1 4.752 -6.060 0.836 1.00 0.00 N +HETATM 660 C4 DAN F 1 3.851 -5.112 1.159 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.144 -5.602 4.884 1.00 0.00 C +HETATM 662 H3' DAN F 1 6.669 -6.275 4.214 1.00 0.00 H +HETATM 663 C2' DAN F 1 4.711 -5.617 4.353 1.00 0.00 C +HETATM 664 H2' DAN F 1 4.633 -6.512 3.738 1.00 0.00 H +HETATM 665 H2'' DAN F 1 4.015 -5.673 5.241 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.217 -5.841 6.272 1.00 0.00 O +HETATM 667 HO3' DAN F 1 5.764 -6.627 6.502 1.00 0.00 H +TER 668 DAN F 1 +HETATM 669 HO5' DCN G 1 15.736 8.443 0.328 1.00 0.00 H +HETATM 670 O5' DCN G 1 15.148 9.193 0.110 1.00 0.00 O +HETATM 671 C5' DCN G 1 13.946 8.682 -0.331 1.00 0.00 C +HETATM 672 H5' DCN G 1 13.923 7.616 -0.199 1.00 0.00 H +HETATM 673 H5'' DCN G 1 13.781 8.904 -1.410 1.00 0.00 H +HETATM 674 C4' DCN G 1 12.727 8.985 0.611 1.00 0.00 C +HETATM 675 H4' DCN G 1 12.725 10.065 0.703 1.00 0.00 H +HETATM 676 O4' DCN G 1 11.586 8.496 0.084 1.00 0.00 O +HETATM 677 C1' DCN G 1 10.874 7.667 0.892 1.00 0.00 C +HETATM 678 H1' DCN G 1 9.823 7.960 0.979 1.00 0.00 H +HETATM 679 N1 DCN G 1 10.692 6.305 0.315 1.00 0.00 N +HETATM 680 C6 DCN G 1 9.423 5.964 -0.017 1.00 0.00 C +HETATM 681 H6 DCN G 1 8.534 6.610 -0.101 1.00 0.00 H +HETATM 682 C5 DCN G 1 9.210 4.691 -0.435 1.00 0.00 C +HETATM 683 H5 DCN G 1 8.135 4.435 -0.619 1.00 0.00 H +HETATM 684 C4 DCN G 1 10.264 3.758 -0.445 1.00 0.00 C +HETATM 685 N4 DCN G 1 10.001 2.525 -0.644 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.729 1.832 -0.627 1.00 0.00 H +HETATM 687 H42 DCN G 1 9.014 2.272 -1.024 1.00 0.00 H +HETATM 688 N3 DCN G 1 11.485 4.111 -0.102 1.00 0.00 N +HETATM 689 C2 DCN G 1 11.663 5.376 0.315 1.00 0.00 C +HETATM 690 O2 DCN G 1 12.835 5.620 0.603 1.00 0.00 O +HETATM 691 C3' DCN G 1 12.771 8.350 2.061 1.00 0.00 C +HETATM 692 H3' DCN G 1 13.461 7.603 1.968 1.00 0.00 H +HETATM 693 C2' DCN G 1 11.485 7.691 2.311 1.00 0.00 C +HETATM 694 H2' DCN G 1 11.490 6.587 2.698 1.00 0.00 H +HETATM 695 H2'' DCN G 1 10.896 8.389 2.952 1.00 0.00 H +HETATM 696 O3' DCN G 1 13.157 9.344 3.100 1.00 0.00 O +HETATM 697 HO3' DCN G 1 12.730 9.202 3.989 1.00 0.00 H +TER 698 DCN G 1 +HETATM 699 HO5' DGN H 1 9.415 1.443 14.305 1.00 0.00 H +HETATM 700 O5' DGN H 1 10.128 2.080 13.894 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.147 1.792 12.480 1.00 0.00 C +HETATM 702 H5' DGN H 1 10.779 0.960 12.228 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.381 2.618 11.823 1.00 0.00 H +HETATM 704 C4' DGN H 1 8.617 1.565 12.170 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.038 2.438 12.407 1.00 0.00 H +HETATM 706 O4' DGN H 1 8.375 1.472 10.749 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.479 0.379 10.454 1.00 0.00 C +HETATM 708 H1' DGN H 1 6.758 0.625 9.682 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.306 -0.731 9.919 1.00 0.00 N +HETATM 710 C8 DGN H 1 9.650 -0.955 10.170 1.00 0.00 C +HETATM 711 H8 DGN H 1 10.297 -0.360 10.666 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.977 -2.140 9.934 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.855 -2.774 9.312 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.635 -4.103 8.805 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.339 -5.085 8.833 1.00 0.00 O +HETATM 716 N1 DGN H 1 7.394 -4.215 8.218 1.00 0.00 N +HETATM 717 H1 DGN H 1 7.193 -5.028 7.636 1.00 0.00 H +HETATM 718 C2 DGN H 1 6.411 -3.263 8.179 1.00 0.00 C +HETATM 719 N2 DGN H 1 5.293 -3.694 7.659 1.00 0.00 N +HETATM 720 H21 DGN H 1 5.329 -4.500 7.080 1.00 0.00 H +HETATM 721 H22 DGN H 1 4.633 -2.871 7.496 1.00 0.00 H +HETATM 722 N3 DGN H 1 6.478 -2.128 8.827 1.00 0.00 N +HETATM 723 C4 DGN H 1 7.786 -1.857 9.247 1.00 0.00 C +HETATM 724 C3' DGN H 1 7.988 0.307 12.861 1.00 0.00 C +HETATM 725 H3' DGN H 1 8.781 -0.485 12.931 1.00 0.00 H +HETATM 726 C2' DGN H 1 6.897 -0.006 11.786 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.506 -1.016 11.698 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.028 0.572 11.925 1.00 0.00 H +HETATM 729 O3' DGN H 1 7.318 0.628 14.171 1.00 0.00 O +HETATM 730 HO3' DGN H 1 6.376 0.523 13.987 1.00 0.00 H +TER 731 DGN H 1 +HETATM 732 HO5' DTN I 1 14.082 -5.849 -1.002 1.00 0.00 H +HETATM 733 O5' DTN I 1 13.674 -5.806 -0.138 1.00 0.00 O +HETATM 734 C5' DTN I 1 12.363 -5.428 -0.379 1.00 0.00 C +HETATM 735 H5' DTN I 1 12.045 -5.858 -1.354 1.00 0.00 H +HETATM 736 H5'' DTN I 1 12.347 -4.318 -0.451 1.00 0.00 H +HETATM 737 C4' DTN I 1 11.188 -5.811 0.586 1.00 0.00 C +HETATM 738 H4' DTN I 1 11.496 -5.667 1.627 1.00 0.00 H +HETATM 739 O4' DTN I 1 10.170 -4.864 0.393 1.00 0.00 O +HETATM 740 C1' DTN I 1 8.900 -5.382 0.708 1.00 0.00 C +HETATM 741 H1' DTN I 1 8.516 -5.076 1.658 1.00 0.00 H +HETATM 742 N1 DTN I 1 7.974 -4.829 -0.390 1.00 0.00 N +HETATM 743 C6 DTN I 1 6.873 -3.914 -0.045 1.00 0.00 C +HETATM 744 H6 DTN I 1 6.698 -3.767 1.049 1.00 0.00 H +HETATM 745 C5 DTN I 1 6.079 -3.231 -0.969 1.00 0.00 C +HETATM 746 C7 DTN I 1 4.992 -2.403 -0.563 1.00 0.00 C +HETATM 747 H71 DTN I 1 4.844 -2.412 0.441 1.00 0.00 H +HETATM 748 H72 DTN I 1 5.062 -1.331 -1.014 1.00 0.00 H +HETATM 749 H73 DTN I 1 4.047 -2.824 -0.968 1.00 0.00 H +HETATM 750 C4 DTN I 1 6.376 -3.443 -2.336 1.00 0.00 C +HETATM 751 O4 DTN I 1 5.782 -2.923 -3.283 1.00 0.00 O +HETATM 752 N3 DTN I 1 7.427 -4.347 -2.648 1.00 0.00 N +HETATM 753 H3 DTN I 1 7.565 -4.487 -3.671 1.00 0.00 H +HETATM 754 C2 DTN I 1 8.316 -4.867 -1.751 1.00 0.00 C +HETATM 755 O2 DTN I 1 9.246 -5.431 -2.222 1.00 0.00 O +HETATM 756 C3' DTN I 1 10.485 -7.157 0.302 1.00 0.00 C +HETATM 757 H3' DTN I 1 10.437 -7.204 -0.836 1.00 0.00 H +HETATM 758 C2' DTN I 1 9.061 -6.902 0.749 1.00 0.00 C +HETATM 759 H2' DTN I 1 8.344 -7.419 0.085 1.00 0.00 H +HETATM 760 H2'' DTN I 1 8.980 -7.292 1.712 1.00 0.00 H +HETATM 761 O3' DTN I 1 11.034 -8.404 0.745 1.00 0.00 O +HETATM 762 HO3' DTN I 1 11.490 -8.732 -0.046 1.00 0.00 H +TER 763 DTN I 1 +ENDMDL +MODEL 3 +ATOM 1 HO5' DA A 1 -9.874 -9.709 4.989 1.00 0.00 H +ATOM 2 O5' DA A 1 -10.781 -9.814 4.925 1.00 0.00 O +ATOM 3 C5' DA A 1 -11.360 -8.608 4.460 1.00 0.00 C +ATOM 4 H5' DA A 1 -11.134 -7.839 5.255 1.00 0.00 H +ATOM 5 H5'' DA A 1 -12.463 -8.729 4.431 1.00 0.00 H +ATOM 6 C4' DA A 1 -10.858 -8.051 3.133 1.00 0.00 C +ATOM 7 H4' DA A 1 -11.400 -7.093 2.962 1.00 0.00 H +ATOM 8 O4' DA A 1 -9.510 -7.689 2.983 1.00 0.00 O +ATOM 9 C1' DA A 1 -9.396 -7.134 1.598 1.00 0.00 C +ATOM 10 H1' DA A 1 -9.867 -6.157 1.570 1.00 0.00 H +ATOM 11 N9 DA A 1 -7.900 -6.979 1.489 1.00 0.00 N +ATOM 12 C8 DA A 1 -7.232 -6.018 2.171 1.00 0.00 C +ATOM 13 H8 DA A 1 -7.675 -5.345 2.800 1.00 0.00 H +ATOM 14 N7 DA A 1 -5.988 -5.858 1.856 1.00 0.00 N +ATOM 15 C5 DA A 1 -5.813 -6.908 0.944 1.00 0.00 C +ATOM 16 C6 DA A 1 -4.711 -7.339 0.144 1.00 0.00 C +ATOM 17 N6 DA A 1 -3.561 -6.667 0.058 1.00 0.00 N +ATOM 18 H61 DA A 1 -3.126 -6.814 -0.854 1.00 0.00 H +ATOM 19 H62 DA A 1 -3.525 -5.739 0.524 1.00 0.00 H +ATOM 20 N1 DA A 1 -4.808 -8.335 -0.771 1.00 0.00 N +ATOM 21 C2 DA A 1 -6.013 -8.773 -0.995 1.00 0.00 C +ATOM 22 H2 DA A 1 -5.971 -9.626 -1.657 1.00 0.00 H +ATOM 23 N3 DA A 1 -7.122 -8.585 -0.254 1.00 0.00 N +ATOM 24 C4 DA A 1 -6.994 -7.592 0.639 1.00 0.00 C +ATOM 25 C3' DA A 1 -11.184 -8.908 1.858 1.00 0.00 C +ATOM 26 H3' DA A 1 -10.797 -9.972 1.969 1.00 0.00 H +ATOM 27 C2' DA A 1 -10.233 -8.202 0.812 1.00 0.00 C +ATOM 28 H2' DA A 1 -9.586 -9.067 0.660 1.00 0.00 H +ATOM 29 H2'' DA A 1 -10.621 -7.785 -0.173 1.00 0.00 H +ATOM 30 O3' DA A 1 -12.505 -9.103 1.303 1.00 0.00 O +ATOM 31 P DA A 2 -13.853 -8.187 1.424 1.00 0.00 P +ATOM 32 OP1 DA A 2 -13.794 -7.557 2.707 1.00 0.00 O +ATOM 33 OP2 DA A 2 -15.009 -9.097 1.125 1.00 0.00 O +ATOM 34 O5' DA A 2 -13.698 -7.167 0.234 1.00 0.00 O +ATOM 35 C5' DA A 2 -13.149 -5.856 0.359 1.00 0.00 C +ATOM 36 H5' DA A 2 -12.103 -5.859 0.572 1.00 0.00 H +ATOM 37 H5'' DA A 2 -13.704 -5.429 1.231 1.00 0.00 H +ATOM 38 C4' DA A 2 -13.429 -5.065 -0.936 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.196 -5.530 -1.472 1.00 0.00 H +ATOM 40 O4' DA A 2 -13.765 -3.706 -0.580 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.486 -2.836 -1.625 1.00 0.00 C +ATOM 42 H1' DA A 2 -14.280 -2.725 -2.352 1.00 0.00 H +ATOM 43 N9 DA A 2 -12.930 -1.531 -1.207 1.00 0.00 N +ATOM 44 C8 DA A 2 -11.939 -1.398 -0.285 1.00 0.00 C +ATOM 45 H8 DA A 2 -11.487 -2.241 0.256 1.00 0.00 H +ATOM 46 N7 DA A 2 -11.692 -0.134 0.009 1.00 0.00 N +ATOM 47 C5 DA A 2 -12.499 0.567 -0.838 1.00 0.00 C +ATOM 48 C6 DA A 2 -12.639 1.961 -1.160 1.00 0.00 C +ATOM 49 N6 DA A 2 -11.779 2.878 -0.673 1.00 0.00 N +ATOM 50 H61 DA A 2 -11.668 3.616 -1.258 1.00 0.00 H +ATOM 51 H62 DA A 2 -10.891 2.476 -0.332 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.489 2.408 -2.166 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.162 1.493 -2.816 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.613 1.878 -3.760 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.219 0.164 -2.577 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.276 -0.258 -1.642 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.221 -4.965 -1.915 1.00 0.00 C +ATOM 58 H3' DA A 2 -11.255 -5.147 -1.421 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.415 -3.629 -2.433 1.00 0.00 C +ATOM 60 H2' DA A 2 -11.516 -3.116 -2.320 1.00 0.00 H +ATOM 61 H2'' DA A 2 -12.664 -3.596 -3.446 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.347 -5.969 -2.873 1.00 0.00 O +ATOM 63 P DA A 3 -11.534 -6.420 -4.248 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.901 -5.398 -5.274 1.00 0.00 O +ATOM 65 OP2 DA A 3 -11.911 -7.821 -4.578 1.00 0.00 O +ATOM 66 O5' DA A 3 -9.864 -6.416 -3.834 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.083 -5.241 -3.542 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.908 -4.771 -4.553 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.677 -4.580 -2.893 1.00 0.00 H +ATOM 70 C4' DA A 3 -7.777 -5.644 -2.876 1.00 0.00 C +ATOM 71 H4' DA A 3 -8.016 -6.305 -2.020 1.00 0.00 H +ATOM 72 O4' DA A 3 -6.689 -6.060 -3.696 1.00 0.00 O +ATOM 73 C1' DA A 3 -5.453 -5.717 -3.055 1.00 0.00 C +ATOM 74 H1' DA A 3 -5.228 -6.540 -2.404 1.00 0.00 H +ATOM 75 N9 DA A 3 -4.371 -5.472 -4.063 1.00 0.00 N +ATOM 76 C8 DA A 3 -4.536 -4.954 -5.310 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.534 -4.842 -5.756 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.405 -4.694 -5.809 1.00 0.00 N +ATOM 79 C5 DA A 3 -2.494 -4.757 -4.712 1.00 0.00 C +ATOM 80 C6 DA A 3 -1.159 -4.382 -4.453 1.00 0.00 C +ATOM 81 N6 DA A 3 -0.345 -3.652 -5.202 1.00 0.00 N +ATOM 82 H61 DA A 3 0.392 -3.162 -4.690 1.00 0.00 H +ATOM 83 H62 DA A 3 -0.944 -3.006 -5.794 1.00 0.00 H +ATOM 84 N1 DA A 3 -0.585 -4.616 -3.262 1.00 0.00 N +ATOM 85 C2 DA A 3 -1.302 -5.242 -2.335 1.00 0.00 C +ATOM 86 H2 DA A 3 -0.907 -5.398 -1.338 1.00 0.00 H +ATOM 87 N3 DA A 3 -2.538 -5.680 -2.512 1.00 0.00 N +ATOM 88 C4 DA A 3 -3.069 -5.354 -3.679 1.00 0.00 C +ATOM 89 C3' DA A 3 -7.302 -4.355 -2.181 1.00 0.00 C +ATOM 90 H3' DA A 3 -7.611 -3.454 -2.731 1.00 0.00 H +ATOM 91 C2' DA A 3 -5.752 -4.446 -2.311 1.00 0.00 C +ATOM 92 H2' DA A 3 -5.323 -3.615 -2.907 1.00 0.00 H +ATOM 93 H2'' DA A 3 -5.143 -4.481 -1.387 1.00 0.00 H +ATOM 94 O3' DA A 3 -7.700 -4.532 -0.813 1.00 0.00 O +ATOM 95 P DC A 4 -8.656 -3.395 -0.087 1.00 0.00 P +ATOM 96 OP1 DC A 4 -9.229 -3.937 1.151 1.00 0.00 O +ATOM 97 OP2 DC A 4 -9.600 -2.946 -1.130 1.00 0.00 O +ATOM 98 O5' DC A 4 -7.615 -2.228 0.331 1.00 0.00 O +ATOM 99 C5' DC A 4 -7.276 -1.196 -0.498 1.00 0.00 C +ATOM 100 H5' DC A 4 -6.358 -0.763 -0.185 1.00 0.00 H +ATOM 101 H5'' DC A 4 -7.112 -1.468 -1.499 1.00 0.00 H +ATOM 102 C4' DC A 4 -8.313 -0.045 -0.379 1.00 0.00 C +ATOM 103 H4' DC A 4 -9.084 -0.460 -0.950 1.00 0.00 H +ATOM 104 O4' DC A 4 -8.714 0.022 1.014 1.00 0.00 O +ATOM 105 C1' DC A 4 -8.424 1.316 1.644 1.00 0.00 C +ATOM 106 H1' DC A 4 -9.331 1.941 1.813 1.00 0.00 H +ATOM 107 N1 DC A 4 -7.738 1.096 2.934 1.00 0.00 N +ATOM 108 C6 DC A 4 -6.452 0.551 2.903 1.00 0.00 C +ATOM 109 H6 DC A 4 -5.881 0.513 1.976 1.00 0.00 H +ATOM 110 C5 DC A 4 -6.024 -0.073 4.056 1.00 0.00 C +ATOM 111 H5 DC A 4 -5.121 -0.636 4.136 1.00 0.00 H +ATOM 112 C4 DC A 4 -6.898 0.007 5.272 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.549 -0.519 6.431 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.669 -0.947 6.520 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.980 -0.063 7.288 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.917 0.858 5.333 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.398 1.376 4.169 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.537 1.900 4.176 1.00 0.00 O +ATOM 119 C3' DC A 4 -7.951 1.392 -0.793 1.00 0.00 C +ATOM 120 H3' DC A 4 -7.045 1.299 -1.407 1.00 0.00 H +ATOM 121 C2' DC A 4 -7.644 2.007 0.554 1.00 0.00 C +ATOM 122 H2' DC A 4 -6.562 1.855 0.708 1.00 0.00 H +ATOM 123 H2'' DC A 4 -7.941 3.081 0.670 1.00 0.00 H +ATOM 124 O3' DC A 4 -9.061 2.115 -1.331 1.00 0.00 O +ATOM 125 P DG A 5 -9.316 2.229 -2.966 1.00 0.00 P +ATOM 126 OP1 DG A 5 -9.093 3.637 -3.420 1.00 0.00 O +ATOM 127 OP2 DG A 5 -10.693 1.765 -3.178 1.00 0.00 O +ATOM 128 O5' DG A 5 -8.287 1.189 -3.619 1.00 0.00 O +ATOM 129 C5' DG A 5 -6.997 1.575 -4.033 1.00 0.00 C +ATOM 130 H5' DG A 5 -6.358 1.647 -3.227 1.00 0.00 H +ATOM 131 H5'' DG A 5 -7.091 2.547 -4.506 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.258 0.576 -5.072 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.170 -0.401 -4.699 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.000 0.568 -6.246 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.563 1.463 -7.237 1.00 0.00 C +ATOM 136 H1' DG A 5 -6.351 0.889 -8.104 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.671 2.508 -7.406 1.00 0.00 N +ATOM 138 C8 DG A 5 -7.583 3.890 -7.322 1.00 0.00 C +ATOM 139 H8 DG A 5 -6.675 4.484 -7.484 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.740 4.462 -7.193 1.00 0.00 N +ATOM 141 C5 DG A 5 -9.617 3.427 -6.878 1.00 0.00 C +ATOM 142 C6 DG A 5 -10.938 3.364 -6.370 1.00 0.00 C +ATOM 143 O6 DG A 5 -11.760 4.249 -6.224 1.00 0.00 O +ATOM 144 N1 DG A 5 -11.287 2.113 -5.872 1.00 0.00 N +ATOM 145 H1 DG A 5 -11.659 2.135 -4.913 1.00 0.00 H +ATOM 146 C2 DG A 5 -10.620 0.996 -6.203 1.00 0.00 C +ATOM 147 N2 DG A 5 -10.842 -0.151 -5.584 1.00 0.00 N +ATOM 148 H21 DG A 5 -10.889 -0.106 -4.525 1.00 0.00 H +ATOM 149 H22 DG A 5 -10.295 -0.886 -5.942 1.00 0.00 H +ATOM 150 N3 DG A 5 -9.551 1.020 -6.974 1.00 0.00 N +ATOM 151 C4 DG A 5 -9.030 2.230 -7.180 1.00 0.00 C +ATOM 152 C3' DG A 5 -4.893 1.046 -5.647 1.00 0.00 C +ATOM 153 H3' DG A 5 -4.309 1.481 -4.768 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.304 2.056 -6.638 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.523 2.937 -6.105 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.611 2.235 -7.461 1.00 0.00 H +ATOM 157 O3' DG A 5 -4.073 0.118 -6.399 1.00 0.00 O +ATOM 158 P DT A 6 -3.945 -1.461 -6.041 1.00 0.00 P +ATOM 159 OP1 DT A 6 -2.563 -1.847 -6.421 1.00 0.00 O +ATOM 160 OP2 DT A 6 -5.100 -2.233 -6.571 1.00 0.00 O +ATOM 161 O5' DT A 6 -4.045 -1.512 -4.429 1.00 0.00 O +ATOM 162 C5' DT A 6 -2.995 -0.965 -3.658 1.00 0.00 C +ATOM 163 H5' DT A 6 -2.028 -1.452 -3.895 1.00 0.00 H +ATOM 164 H5'' DT A 6 -2.882 0.147 -3.853 1.00 0.00 H +ATOM 165 C4' DT A 6 -3.397 -0.858 -2.208 1.00 0.00 C +ATOM 166 H4' DT A 6 -4.390 -0.381 -2.257 1.00 0.00 H +ATOM 167 O4' DT A 6 -3.434 -2.079 -1.525 1.00 0.00 O +ATOM 168 C1' DT A 6 -3.412 -1.618 -0.167 1.00 0.00 C +ATOM 169 H1' DT A 6 -4.244 -0.920 -0.109 1.00 0.00 H +ATOM 170 N1 DT A 6 -3.458 -2.529 1.008 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.589 -2.418 1.794 1.00 0.00 C +ATOM 172 H6 DT A 6 -5.503 -1.909 1.371 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.574 -3.165 2.984 1.00 0.00 C +ATOM 174 C7 DT A 6 -5.839 -3.213 3.863 1.00 0.00 C +ATOM 175 H71 DT A 6 -5.849 -4.243 4.094 1.00 0.00 H +ATOM 176 H72 DT A 6 -5.677 -2.670 4.778 1.00 0.00 H +ATOM 177 H73 DT A 6 -6.736 -2.917 3.383 1.00 0.00 H +ATOM 178 C4 DT A 6 -3.464 -4.060 3.348 1.00 0.00 C +ATOM 179 O4 DT A 6 -3.295 -4.727 4.400 1.00 0.00 O +ATOM 180 N3 DT A 6 -2.474 -4.168 2.408 1.00 0.00 N +ATOM 181 H3 DT A 6 -1.800 -4.942 2.570 1.00 0.00 H +ATOM 182 C2 DT A 6 -2.406 -3.430 1.281 1.00 0.00 C +ATOM 183 O2 DT A 6 -1.314 -3.493 0.714 1.00 0.00 O +ATOM 184 C3' DT A 6 -2.332 -0.020 -1.391 1.00 0.00 C +ATOM 185 H3' DT A 6 -1.418 -0.381 -1.782 1.00 0.00 H +ATOM 186 C2' DT A 6 -2.288 -0.595 0.029 1.00 0.00 C +ATOM 187 H2' DT A 6 -1.324 -0.962 0.277 1.00 0.00 H +ATOM 188 H2'' DT A 6 -2.664 0.060 0.870 1.00 0.00 H +ATOM 189 O3' DT A 6 -2.462 1.382 -1.404 1.00 0.00 O +ATOM 190 P DA A 7 -3.697 2.207 -0.933 1.00 0.00 P +ATOM 191 OP1 DA A 7 -3.155 3.183 0.027 1.00 0.00 O +ATOM 192 OP2 DA A 7 -4.692 1.246 -0.418 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.160 2.886 -2.275 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.572 4.101 -2.749 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.811 4.928 -2.045 1.00 0.00 H +ATOM 196 H5'' DA A 7 -2.544 4.088 -2.990 1.00 0.00 H +ATOM 197 C4' DA A 7 -4.170 4.357 -4.151 1.00 0.00 C +ATOM 198 H4' DA A 7 -3.901 3.523 -4.790 1.00 0.00 H +ATOM 199 O4' DA A 7 -5.543 4.532 -3.974 1.00 0.00 O +ATOM 200 C1' DA A 7 -5.836 5.937 -3.736 1.00 0.00 C +ATOM 201 H1' DA A 7 -6.629 6.374 -4.384 1.00 0.00 H +ATOM 202 N9 DA A 7 -6.272 6.029 -2.293 1.00 0.00 N +ATOM 203 C8 DA A 7 -6.587 4.987 -1.470 1.00 0.00 C +ATOM 204 H8 DA A 7 -6.677 3.975 -1.817 1.00 0.00 H +ATOM 205 N7 DA A 7 -6.892 5.368 -0.217 1.00 0.00 N +ATOM 206 C5 DA A 7 -6.756 6.703 -0.235 1.00 0.00 C +ATOM 207 C6 DA A 7 -6.635 7.637 0.743 1.00 0.00 C +ATOM 208 N6 DA A 7 -6.919 7.371 1.967 1.00 0.00 N +ATOM 209 H61 DA A 7 -6.823 8.156 2.631 1.00 0.00 H +ATOM 210 H62 DA A 7 -7.004 6.373 2.220 1.00 0.00 H +ATOM 211 N1 DA A 7 -6.243 8.843 0.598 1.00 0.00 N +ATOM 212 C2 DA A 7 -5.935 9.190 -0.660 1.00 0.00 C +ATOM 213 H2 DA A 7 -5.629 10.191 -0.639 1.00 0.00 H +ATOM 214 N3 DA A 7 -6.040 8.472 -1.797 1.00 0.00 N +ATOM 215 C4 DA A 7 -6.373 7.165 -1.453 1.00 0.00 C +ATOM 216 C3' DA A 7 -3.732 5.617 -4.904 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.613 5.681 -5.039 1.00 0.00 H +ATOM 218 C2' DA A 7 -4.485 6.667 -4.113 1.00 0.00 C +ATOM 219 H2' DA A 7 -3.918 6.860 -3.141 1.00 0.00 H +ATOM 220 H2'' DA A 7 -4.630 7.551 -4.724 1.00 0.00 H +ATOM 221 O3' DA A 7 -4.354 5.442 -6.210 1.00 0.00 O +ATOM 222 P DA A 8 -3.982 6.411 -7.527 1.00 0.00 P +ATOM 223 OP1 DA A 8 -3.322 7.661 -7.042 1.00 0.00 O +ATOM 224 OP2 DA A 8 -5.206 6.597 -8.361 1.00 0.00 O +ATOM 225 O5' DA A 8 -2.954 5.454 -8.310 1.00 0.00 O +ATOM 226 C5' DA A 8 -1.569 5.300 -7.889 1.00 0.00 C +ATOM 227 H5' DA A 8 -1.307 6.155 -7.192 1.00 0.00 H +ATOM 228 H5'' DA A 8 -1.507 4.341 -7.474 1.00 0.00 H +ATOM 229 C4' DA A 8 -0.646 5.377 -9.055 1.00 0.00 C +ATOM 230 H4' DA A 8 -0.923 6.262 -9.614 1.00 0.00 H +ATOM 231 O4' DA A 8 0.699 5.476 -8.593 1.00 0.00 O +ATOM 232 C1' DA A 8 1.234 4.207 -8.505 1.00 0.00 C +ATOM 233 H1' DA A 8 2.303 4.260 -8.709 1.00 0.00 H +ATOM 234 N9 DA A 8 1.238 3.805 -7.046 1.00 0.00 N +ATOM 235 C8 DA A 8 2.040 4.343 -6.082 1.00 0.00 C +ATOM 236 H8 DA A 8 2.758 5.133 -6.235 1.00 0.00 H +ATOM 237 N7 DA A 8 1.544 4.236 -4.890 1.00 0.00 N +ATOM 238 C5 DA A 8 0.476 3.373 -5.035 1.00 0.00 C +ATOM 239 C6 DA A 8 -0.355 2.687 -4.121 1.00 0.00 C +ATOM 240 N6 DA A 8 -0.324 2.834 -2.815 1.00 0.00 N +ATOM 241 H61 DA A 8 0.411 3.351 -2.362 1.00 0.00 H +ATOM 242 H62 DA A 8 -1.131 2.378 -2.318 1.00 0.00 H +ATOM 243 N1 DA A 8 -1.206 1.716 -4.555 1.00 0.00 N +ATOM 244 C2 DA A 8 -1.234 1.539 -5.820 1.00 0.00 C +ATOM 245 H2 DA A 8 -1.866 0.772 -6.202 1.00 0.00 H +ATOM 246 N3 DA A 8 -0.562 2.128 -6.789 1.00 0.00 N +ATOM 247 C4 DA A 8 0.333 2.972 -6.316 1.00 0.00 C +ATOM 248 C3' DA A 8 -0.733 4.150 -9.987 1.00 0.00 C +ATOM 249 H3' DA A 8 -1.677 3.632 -9.872 1.00 0.00 H +ATOM 250 C2' DA A 8 0.544 3.359 -9.582 1.00 0.00 C +ATOM 251 H2' DA A 8 0.241 2.437 -9.073 1.00 0.00 H +ATOM 252 H2'' DA A 8 1.105 3.114 -10.457 1.00 0.00 H +ATOM 253 O3' DA A 8 -0.524 4.645 -11.344 1.00 0.00 O +ATOM 254 HO3' DA A 8 -0.659 3.959 -11.976 1.00 0.00 H +TER 255 DA A 8 +ATOM 256 HO5' DA B 1 -6.516 -0.545 11.240 1.00 0.00 H +ATOM 257 O5' DA B 1 -6.882 0.221 11.717 1.00 0.00 O +ATOM 258 C5' DA B 1 -6.186 1.392 11.346 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.182 1.150 11.329 1.00 0.00 H +ATOM 260 H5'' DA B 1 -6.495 2.254 11.961 1.00 0.00 H +ATOM 261 C4' DA B 1 -6.484 1.841 9.904 1.00 0.00 C +ATOM 262 H4' DA B 1 -7.560 1.876 9.865 1.00 0.00 H +ATOM 263 O4' DA B 1 -5.831 1.057 8.840 1.00 0.00 O +ATOM 264 C1' DA B 1 -4.582 1.633 8.478 1.00 0.00 C +ATOM 265 H1' DA B 1 -3.779 1.029 8.918 1.00 0.00 H +ATOM 266 N9 DA B 1 -4.151 1.760 6.962 1.00 0.00 N +ATOM 267 C8 DA B 1 -4.179 2.836 6.117 1.00 0.00 C +ATOM 268 H8 DA B 1 -4.644 3.700 6.459 1.00 0.00 H +ATOM 269 N7 DA B 1 -3.590 2.726 4.946 1.00 0.00 N +ATOM 270 C5 DA B 1 -3.156 1.417 5.030 1.00 0.00 C +ATOM 271 C6 DA B 1 -2.267 0.593 4.239 1.00 0.00 C +ATOM 272 N6 DA B 1 -1.623 0.874 3.139 1.00 0.00 N +ATOM 273 H61 DA B 1 -1.147 0.095 2.807 1.00 0.00 H +ATOM 274 H62 DA B 1 -1.485 1.851 2.765 1.00 0.00 H +ATOM 275 N1 DA B 1 -2.064 -0.715 4.574 1.00 0.00 N +ATOM 276 C2 DA B 1 -2.623 -1.176 5.686 1.00 0.00 C +ATOM 277 H2 DA B 1 -2.578 -2.251 5.905 1.00 0.00 H +ATOM 278 N3 DA B 1 -3.337 -0.526 6.579 1.00 0.00 N +ATOM 279 C4 DA B 1 -3.532 0.771 6.217 1.00 0.00 C +ATOM 280 C3' DA B 1 -6.018 3.281 9.627 1.00 0.00 C +ATOM 281 H3' DA B 1 -6.507 3.710 8.746 1.00 0.00 H +ATOM 282 C2' DA B 1 -4.610 3.075 9.132 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.356 3.903 8.456 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.868 3.142 9.878 1.00 0.00 H +ATOM 285 O3' DA B 1 -6.100 4.260 10.674 1.00 0.00 O +ATOM 286 P DA B 2 -7.520 5.002 10.945 1.00 0.00 P +ATOM 287 OP1 DA B 2 -7.434 5.359 12.429 1.00 0.00 O +ATOM 288 OP2 DA B 2 -8.683 4.227 10.507 1.00 0.00 O +ATOM 289 O5' DA B 2 -7.436 6.334 10.048 1.00 0.00 O +ATOM 290 C5' DA B 2 -7.354 6.301 8.611 1.00 0.00 C +ATOM 291 H5' DA B 2 -7.439 5.252 8.416 1.00 0.00 H +ATOM 292 H5'' DA B 2 -8.204 6.808 8.056 1.00 0.00 H +ATOM 293 C4' DA B 2 -5.913 6.759 8.210 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.285 6.498 9.092 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.474 5.997 7.214 1.00 0.00 O +ATOM 296 C1' DA B 2 -4.810 6.886 6.327 1.00 0.00 C +ATOM 297 H1' DA B 2 -3.745 6.955 6.641 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.802 6.317 4.975 1.00 0.00 N +ATOM 299 C8 DA B 2 -5.476 5.254 4.420 1.00 0.00 C +ATOM 300 H8 DA B 2 -5.942 4.441 4.914 1.00 0.00 H +ATOM 301 N7 DA B 2 -5.231 5.105 3.124 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.374 6.146 2.803 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.682 6.546 1.657 1.00 0.00 C +ATOM 304 N6 DA B 2 -3.772 5.888 0.508 1.00 0.00 N +ATOM 305 H61 DA B 2 -3.030 6.085 -0.068 1.00 0.00 H +ATOM 306 H62 DA B 2 -4.059 4.869 0.453 1.00 0.00 H +ATOM 307 N1 DA B 2 -2.973 7.644 1.676 1.00 0.00 N +ATOM 308 C2 DA B 2 -2.926 8.336 2.817 1.00 0.00 C +ATOM 309 H2 DA B 2 -2.253 9.198 2.763 1.00 0.00 H +ATOM 310 N3 DA B 2 -3.456 8.078 3.989 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.172 6.924 3.912 1.00 0.00 C +ATOM 312 C3' DA B 2 -5.849 8.272 7.890 1.00 0.00 C +ATOM 313 H3' DA B 2 -6.831 8.717 7.975 1.00 0.00 H +ATOM 314 C2' DA B 2 -5.582 8.260 6.380 1.00 0.00 C +ATOM 315 H2' DA B 2 -6.506 8.239 5.778 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.900 9.069 6.063 1.00 0.00 H +ATOM 317 O3' DA B 2 -4.923 8.915 8.812 1.00 0.00 O +ATOM 318 P DA B 3 -4.482 10.427 8.687 1.00 0.00 P +ATOM 319 OP1 DA B 3 -3.703 10.818 9.861 1.00 0.00 O +ATOM 320 OP2 DA B 3 -5.596 11.273 8.248 1.00 0.00 O +ATOM 321 O5' DA B 3 -3.409 10.344 7.509 1.00 0.00 O +ATOM 322 C5' DA B 3 -2.374 9.429 7.513 1.00 0.00 C +ATOM 323 H5' DA B 3 -2.287 9.200 8.526 1.00 0.00 H +ATOM 324 H5'' DA B 3 -2.706 8.514 7.037 1.00 0.00 H +ATOM 325 C4' DA B 3 -1.072 9.872 6.823 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.705 10.770 7.316 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.120 8.848 7.055 1.00 0.00 O +ATOM 328 C1' DA B 3 0.286 8.353 5.847 1.00 0.00 C +ATOM 329 H1' DA B 3 1.416 8.215 5.837 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.328 7.062 5.508 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.160 6.302 6.305 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.415 6.434 7.337 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.797 5.420 5.578 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.111 5.444 4.282 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.221 4.881 2.978 1.00 0.00 C +ATOM 336 N6 DA B 3 -1.999 3.851 2.628 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.021 3.569 1.594 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.794 3.504 3.153 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.429 5.270 1.910 1.00 0.00 N +ATOM 340 C2 DA B 3 0.513 6.160 2.123 1.00 0.00 C +ATOM 341 H2 DA B 3 1.023 6.531 1.213 1.00 0.00 H +ATOM 342 N3 DA B 3 0.708 6.810 3.287 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.141 6.420 4.298 1.00 0.00 C +ATOM 344 C3' DA B 3 -1.129 10.306 5.364 1.00 0.00 C +ATOM 345 H3' DA B 3 -2.062 10.019 4.905 1.00 0.00 H +ATOM 346 C2' DA B 3 0.060 9.495 4.876 1.00 0.00 C +ATOM 347 H2' DA B 3 -0.238 9.115 3.949 1.00 0.00 H +ATOM 348 H2'' DA B 3 0.928 10.107 4.917 1.00 0.00 H +ATOM 349 O3' DA B 3 -0.994 11.663 5.131 1.00 0.00 O +ATOM 350 HO3' DA B 3 -1.810 12.189 5.413 1.00 0.00 H +TER 351 DA B 3 +ATOM 352 HO5' DC C 1 2.412 5.122 -0.446 1.00 0.00 H +ATOM 353 O5' DC C 1 2.413 4.650 0.356 1.00 0.00 O +ATOM 354 C5' DC C 1 3.836 4.524 0.651 1.00 0.00 C +ATOM 355 H5' DC C 1 4.108 4.181 1.684 1.00 0.00 H +ATOM 356 H5'' DC C 1 4.266 5.446 0.533 1.00 0.00 H +ATOM 357 C4' DC C 1 4.433 3.575 -0.347 1.00 0.00 C +ATOM 358 H4' DC C 1 5.527 3.613 -0.202 1.00 0.00 H +ATOM 359 O4' DC C 1 3.829 2.329 -0.248 1.00 0.00 O +ATOM 360 C1' DC C 1 3.569 1.782 -1.575 1.00 0.00 C +ATOM 361 H1' DC C 1 4.512 1.533 -1.973 1.00 0.00 H +ATOM 362 N1 DC C 1 2.628 0.655 -1.563 1.00 0.00 N +ATOM 363 C6 DC C 1 2.186 0.164 -0.345 1.00 0.00 C +ATOM 364 H6 DC C 1 2.512 0.550 0.691 1.00 0.00 H +ATOM 365 C5 DC C 1 1.470 -0.983 -0.346 1.00 0.00 C +ATOM 366 H5 DC C 1 1.180 -1.275 0.635 1.00 0.00 H +ATOM 367 C4 DC C 1 1.239 -1.607 -1.534 1.00 0.00 C +ATOM 368 N4 DC C 1 0.332 -2.588 -1.551 1.00 0.00 N +ATOM 369 H41 DC C 1 -0.117 -2.750 -2.469 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.191 -2.847 -0.722 1.00 0.00 H +ATOM 371 N3 DC C 1 1.680 -1.229 -2.718 1.00 0.00 N +ATOM 372 C2 DC C 1 2.433 -0.112 -2.780 1.00 0.00 C +ATOM 373 O2 DC C 1 2.996 0.100 -3.872 1.00 0.00 O +ATOM 374 C3' DC C 1 4.237 4.036 -1.817 1.00 0.00 C +ATOM 375 H3' DC C 1 3.818 4.999 -1.971 1.00 0.00 H +ATOM 376 C2' DC C 1 3.184 3.116 -2.326 1.00 0.00 C +ATOM 377 H2' DC C 1 2.168 3.309 -1.986 1.00 0.00 H +ATOM 378 H2'' DC C 1 3.194 2.921 -3.349 1.00 0.00 H +ATOM 379 O3' DC C 1 5.351 3.857 -2.565 1.00 0.00 O +ATOM 380 P DC C 2 6.433 4.952 -2.876 1.00 0.00 P +ATOM 381 OP1 DC C 2 7.602 4.216 -3.465 1.00 0.00 O +ATOM 382 OP2 DC C 2 6.675 5.894 -1.739 1.00 0.00 O +ATOM 383 O5' DC C 2 5.815 5.839 -4.076 1.00 0.00 O +ATOM 384 C5' DC C 2 5.209 7.124 -3.857 1.00 0.00 C +ATOM 385 H5' DC C 2 5.894 7.863 -3.500 1.00 0.00 H +ATOM 386 H5'' DC C 2 4.486 7.127 -3.069 1.00 0.00 H +ATOM 387 C4' DC C 2 4.567 7.662 -5.163 1.00 0.00 C +ATOM 388 H4' DC C 2 5.042 7.088 -5.926 1.00 0.00 H +ATOM 389 O4' DC C 2 3.162 7.398 -5.273 1.00 0.00 O +ATOM 390 C1' DC C 2 2.450 8.504 -4.730 1.00 0.00 C +ATOM 391 H1' DC C 2 1.807 8.971 -5.392 1.00 0.00 H +ATOM 392 N1 DC C 2 1.583 8.043 -3.580 1.00 0.00 N +ATOM 393 C6 DC C 2 1.668 6.776 -3.116 1.00 0.00 C +ATOM 394 H6 DC C 2 2.461 6.157 -3.483 1.00 0.00 H +ATOM 395 C5 DC C 2 0.855 6.287 -2.169 1.00 0.00 C +ATOM 396 H5 DC C 2 1.044 5.361 -1.696 1.00 0.00 H +ATOM 397 C4 DC C 2 -0.129 7.199 -1.649 1.00 0.00 C +ATOM 398 N4 DC C 2 -0.849 6.951 -0.608 1.00 0.00 N +ATOM 399 H41 DC C 2 -0.550 6.187 -0.023 1.00 0.00 H +ATOM 400 H42 DC C 2 -1.494 7.611 -0.183 1.00 0.00 H +ATOM 401 N3 DC C 2 -0.288 8.419 -2.115 1.00 0.00 N +ATOM 402 C2 DC C 2 0.565 8.912 -3.030 1.00 0.00 C +ATOM 403 O2 DC C 2 0.484 10.066 -3.379 1.00 0.00 O +ATOM 404 C3' DC C 2 4.727 9.251 -5.165 1.00 0.00 C +ATOM 405 H3' DC C 2 5.644 9.493 -4.536 1.00 0.00 H +ATOM 406 C2' DC C 2 3.457 9.561 -4.339 1.00 0.00 C +ATOM 407 H2' DC C 2 3.646 9.443 -3.251 1.00 0.00 H +ATOM 408 H2'' DC C 2 3.052 10.515 -4.444 1.00 0.00 H +ATOM 409 O3' DC C 2 4.706 9.873 -6.455 1.00 0.00 O +ATOM 410 P DC C 3 6.183 10.137 -7.185 1.00 0.00 P +ATOM 411 OP1 DC C 3 7.089 10.739 -6.146 1.00 0.00 O +ATOM 412 OP2 DC C 3 6.034 10.997 -8.390 1.00 0.00 O +ATOM 413 O5' DC C 3 6.712 8.641 -7.590 1.00 0.00 O +ATOM 414 C5' DC C 3 7.794 7.996 -6.864 1.00 0.00 C +ATOM 415 H5' DC C 3 8.715 8.502 -6.832 1.00 0.00 H +ATOM 416 H5'' DC C 3 7.402 7.941 -5.812 1.00 0.00 H +ATOM 417 C4' DC C 3 7.988 6.556 -7.298 1.00 0.00 C +ATOM 418 H4' DC C 3 8.817 6.069 -6.784 1.00 0.00 H +ATOM 419 O4' DC C 3 6.887 5.707 -6.979 1.00 0.00 O +ATOM 420 C1' DC C 3 7.058 4.536 -7.760 1.00 0.00 C +ATOM 421 H1' DC C 3 7.966 4.081 -7.379 1.00 0.00 H +ATOM 422 N1 DC C 3 5.839 3.662 -7.407 1.00 0.00 N +ATOM 423 C6 DC C 3 5.722 3.228 -6.131 1.00 0.00 C +ATOM 424 H6 DC C 3 6.418 3.549 -5.391 1.00 0.00 H +ATOM 425 C5 DC C 3 4.829 2.246 -5.801 1.00 0.00 C +ATOM 426 H5 DC C 3 4.643 1.807 -4.774 1.00 0.00 H +ATOM 427 C4 DC C 3 4.020 1.732 -6.813 1.00 0.00 C +ATOM 428 N4 DC C 3 3.194 0.779 -6.519 1.00 0.00 N +ATOM 429 H41 DC C 3 3.014 0.506 -5.615 1.00 0.00 H +ATOM 430 H42 DC C 3 2.611 0.367 -7.261 1.00 0.00 H +ATOM 431 N3 DC C 3 4.113 2.088 -8.044 1.00 0.00 N +ATOM 432 C2 DC C 3 5.046 3.015 -8.406 1.00 0.00 C +ATOM 433 O2 DC C 3 5.223 3.193 -9.607 1.00 0.00 O +ATOM 434 C3' DC C 3 8.162 6.377 -8.843 1.00 0.00 C +ATOM 435 H3' DC C 3 7.626 7.235 -9.289 1.00 0.00 H +ATOM 436 C2' DC C 3 7.351 5.148 -9.110 1.00 0.00 C +ATOM 437 H2' DC C 3 6.398 5.373 -9.708 1.00 0.00 H +ATOM 438 H2'' DC C 3 8.012 4.477 -9.735 1.00 0.00 H +ATOM 439 O3' DC C 3 9.479 6.285 -9.210 1.00 0.00 O +ATOM 440 HO3' DC C 3 9.958 5.670 -8.650 1.00 0.00 H +TER 441 DC C 3 +ATOM 442 HO5' DG D 1 -0.268 -4.581 9.038 1.00 0.00 H +ATOM 443 O5' DG D 1 0.300 -5.166 8.604 1.00 0.00 O +ATOM 444 C5' DG D 1 1.474 -4.516 8.405 1.00 0.00 C +ATOM 445 H5' DG D 1 2.252 -5.161 8.742 1.00 0.00 H +ATOM 446 H5'' DG D 1 1.437 -3.555 8.963 1.00 0.00 H +ATOM 447 C4' DG D 1 1.676 -4.166 6.885 1.00 0.00 C +ATOM 448 H4' DG D 1 2.756 -3.961 6.754 1.00 0.00 H +ATOM 449 O4' DG D 1 1.551 -5.431 6.261 1.00 0.00 O +ATOM 450 C1' DG D 1 0.594 -5.217 5.258 1.00 0.00 C +ATOM 451 H1' DG D 1 1.164 -4.979 4.432 1.00 0.00 H +ATOM 452 N9 DG D 1 -0.054 -6.498 5.026 1.00 0.00 N +ATOM 453 C8 DG D 1 -0.531 -7.374 5.974 1.00 0.00 C +ATOM 454 H8 DG D 1 -0.473 -7.026 7.035 1.00 0.00 H +ATOM 455 N7 DG D 1 -1.112 -8.472 5.450 1.00 0.00 N +ATOM 456 C5 DG D 1 -1.001 -8.207 4.083 1.00 0.00 C +ATOM 457 C6 DG D 1 -1.465 -8.847 2.903 1.00 0.00 C +ATOM 458 O6 DG D 1 -2.112 -9.914 2.784 1.00 0.00 O +ATOM 459 N1 DG D 1 -1.002 -8.294 1.688 1.00 0.00 N +ATOM 460 H1 DG D 1 -1.103 -8.812 0.793 1.00 0.00 H +ATOM 461 C2 DG D 1 -0.379 -7.101 1.569 1.00 0.00 C +ATOM 462 N2 DG D 1 0.053 -6.668 0.435 1.00 0.00 N +ATOM 463 H21 DG D 1 0.479 -5.767 0.421 1.00 0.00 H +ATOM 464 H22 DG D 1 -0.117 -7.368 -0.337 1.00 0.00 H +ATOM 465 N3 DG D 1 -0.090 -6.388 2.637 1.00 0.00 N +ATOM 466 C4 DG D 1 -0.364 -7.006 3.827 1.00 0.00 C +ATOM 467 C3' DG D 1 0.732 -3.206 6.197 1.00 0.00 C +ATOM 468 H3' DG D 1 0.237 -2.495 6.897 1.00 0.00 H +ATOM 469 C2' DG D 1 -0.370 -4.144 5.678 1.00 0.00 C +ATOM 470 H2' DG D 1 -1.056 -4.557 6.484 1.00 0.00 H +ATOM 471 H2'' DG D 1 -0.974 -3.682 4.945 1.00 0.00 H +ATOM 472 O3' DG D 1 1.407 -2.402 5.181 1.00 0.00 O +ATOM 473 P DG D 2 2.629 -1.292 5.363 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.263 -1.330 4.022 1.00 0.00 O +ATOM 475 OP2 DG D 2 3.429 -1.788 6.492 1.00 0.00 O +ATOM 476 O5' DG D 2 2.040 0.225 5.671 1.00 0.00 O +ATOM 477 C5' DG D 2 1.618 1.162 4.651 1.00 0.00 C +ATOM 478 H5' DG D 2 0.859 0.869 3.956 1.00 0.00 H +ATOM 479 H5'' DG D 2 2.461 1.554 4.039 1.00 0.00 H +ATOM 480 C4' DG D 2 0.995 2.338 5.434 1.00 0.00 C +ATOM 481 H4' DG D 2 0.491 2.997 4.684 1.00 0.00 H +ATOM 482 O4' DG D 2 -0.093 1.810 6.138 1.00 0.00 O +ATOM 483 C1' DG D 2 0.141 2.101 7.546 1.00 0.00 C +ATOM 484 H1' DG D 2 -0.740 2.499 8.046 1.00 0.00 H +ATOM 485 N9 DG D 2 0.391 0.864 8.272 1.00 0.00 N +ATOM 486 C8 DG D 2 -0.556 0.031 8.722 1.00 0.00 C +ATOM 487 H8 DG D 2 -1.602 0.297 8.465 1.00 0.00 H +ATOM 488 N7 DG D 2 -0.134 -0.944 9.519 1.00 0.00 N +ATOM 489 C5 DG D 2 1.233 -0.778 9.467 1.00 0.00 C +ATOM 490 C6 DG D 2 2.317 -1.514 10.078 1.00 0.00 C +ATOM 491 O6 DG D 2 2.274 -2.413 10.904 1.00 0.00 O +ATOM 492 N1 DG D 2 3.518 -1.180 9.512 1.00 0.00 N +ATOM 493 H1 DG D 2 4.228 -1.830 9.674 1.00 0.00 H +ATOM 494 C2 DG D 2 3.758 0.004 8.856 1.00 0.00 C +ATOM 495 N2 DG D 2 4.985 0.400 8.656 1.00 0.00 N +ATOM 496 H21 DG D 2 5.710 -0.202 8.250 1.00 0.00 H +ATOM 497 H22 DG D 2 4.835 1.380 8.249 1.00 0.00 H +ATOM 498 N3 DG D 2 2.852 0.901 8.549 1.00 0.00 N +ATOM 499 C4 DG D 2 1.596 0.379 8.732 1.00 0.00 C +ATOM 500 C3' DG D 2 1.834 3.205 6.421 1.00 0.00 C +ATOM 501 H3' DG D 2 2.781 2.720 6.760 1.00 0.00 H +ATOM 502 C2' DG D 2 1.049 3.234 7.697 1.00 0.00 C +ATOM 503 H2' DG D 2 1.686 3.301 8.586 1.00 0.00 H +ATOM 504 H2'' DG D 2 0.488 4.196 7.596 1.00 0.00 H +ATOM 505 O3' DG D 2 2.182 4.529 5.930 1.00 0.00 O +ATOM 506 P DG D 3 2.985 5.579 6.894 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.187 5.028 7.617 1.00 0.00 O +ATOM 508 OP2 DG D 3 2.011 6.254 7.750 1.00 0.00 O +ATOM 509 O5' DG D 3 3.529 6.577 5.930 1.00 0.00 O +ATOM 510 C5' DG D 3 4.086 6.207 4.588 1.00 0.00 C +ATOM 511 H5' DG D 3 4.022 5.134 4.479 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.424 6.642 3.815 1.00 0.00 H +ATOM 513 C4' DG D 3 5.512 6.830 4.495 1.00 0.00 C +ATOM 514 H4' DG D 3 5.490 7.850 4.824 1.00 0.00 H +ATOM 515 O4' DG D 3 6.289 6.021 5.438 1.00 0.00 O +ATOM 516 C1' DG D 3 7.183 5.148 4.720 1.00 0.00 C +ATOM 517 H1' DG D 3 8.121 5.680 4.552 1.00 0.00 H +ATOM 518 N9 DG D 3 7.205 3.772 5.427 1.00 0.00 N +ATOM 519 C8 DG D 3 7.871 3.504 6.563 1.00 0.00 C +ATOM 520 H8 DG D 3 8.480 4.307 7.056 1.00 0.00 H +ATOM 521 N7 DG D 3 7.926 2.220 6.921 1.00 0.00 N +ATOM 522 C5 DG D 3 7.096 1.601 5.961 1.00 0.00 C +ATOM 523 C6 DG D 3 6.583 0.266 5.824 1.00 0.00 C +ATOM 524 O6 DG D 3 6.690 -0.614 6.642 1.00 0.00 O +ATOM 525 N1 DG D 3 5.743 0.046 4.740 1.00 0.00 N +ATOM 526 H1 DG D 3 5.324 -0.865 4.675 1.00 0.00 H +ATOM 527 C2 DG D 3 5.457 1.018 3.846 1.00 0.00 C +ATOM 528 N2 DG D 3 4.797 0.644 2.853 1.00 0.00 N +ATOM 529 H21 DG D 3 4.275 -0.161 3.099 1.00 0.00 H +ATOM 530 H22 DG D 3 4.629 1.279 2.100 1.00 0.00 H +ATOM 531 N3 DG D 3 5.893 2.244 3.904 1.00 0.00 N +ATOM 532 C4 DG D 3 6.614 2.550 5.036 1.00 0.00 C +ATOM 533 C3' DG D 3 6.253 6.633 3.148 1.00 0.00 C +ATOM 534 H3' DG D 3 5.645 6.790 2.242 1.00 0.00 H +ATOM 535 C2' DG D 3 6.610 5.155 3.314 1.00 0.00 C +ATOM 536 H2' DG D 3 5.732 4.520 3.226 1.00 0.00 H +ATOM 537 H2'' DG D 3 7.313 5.038 2.490 1.00 0.00 H +ATOM 538 O3' DG D 3 7.436 7.467 3.110 1.00 0.00 O +ATOM 539 HO3' DG D 3 7.159 8.282 2.727 1.00 0.00 H +TER 540 DG D 3 +ATOM 541 HO5' DT E 1 0.486 -8.670 -0.857 1.00 0.00 H +ATOM 542 O5' DT E 1 0.104 -9.341 -1.482 1.00 0.00 O +ATOM 543 C5' DT E 1 -0.509 -8.595 -2.562 1.00 0.00 C +ATOM 544 H5' DT E 1 0.170 -7.768 -2.865 1.00 0.00 H +ATOM 545 H5'' DT E 1 -1.449 -8.169 -2.207 1.00 0.00 H +ATOM 546 C4' DT E 1 -0.735 -9.343 -3.908 1.00 0.00 C +ATOM 547 H4' DT E 1 -1.080 -10.288 -3.619 1.00 0.00 H +ATOM 548 O4' DT E 1 -1.672 -8.574 -4.772 1.00 0.00 O +ATOM 549 C1' DT E 1 -1.149 -8.676 -6.122 1.00 0.00 C +ATOM 550 H1' DT E 1 -1.339 -9.731 -6.389 1.00 0.00 H +ATOM 551 N1 DT E 1 -1.761 -7.674 -7.107 1.00 0.00 N +ATOM 552 C6 DT E 1 -1.234 -6.393 -7.347 1.00 0.00 C +ATOM 553 H6 DT E 1 -0.550 -5.942 -6.572 1.00 0.00 H +ATOM 554 C5 DT E 1 -1.708 -5.588 -8.318 1.00 0.00 C +ATOM 555 C7 DT E 1 -1.158 -4.163 -8.432 1.00 0.00 C +ATOM 556 H71 DT E 1 -0.942 -4.034 -9.479 1.00 0.00 H +ATOM 557 H72 DT E 1 -1.946 -3.426 -8.219 1.00 0.00 H +ATOM 558 H73 DT E 1 -0.310 -3.960 -7.751 1.00 0.00 H +ATOM 559 C4 DT E 1 -2.760 -6.065 -9.208 1.00 0.00 C +ATOM 560 O4 DT E 1 -3.153 -5.516 -10.196 1.00 0.00 O +ATOM 561 N3 DT E 1 -3.234 -7.364 -8.965 1.00 0.00 N +ATOM 562 H3 DT E 1 -4.125 -7.541 -9.372 1.00 0.00 H +ATOM 563 C2 DT E 1 -2.740 -8.192 -7.964 1.00 0.00 C +ATOM 564 O2 DT E 1 -3.246 -9.319 -7.828 1.00 0.00 O +ATOM 565 C3' DT E 1 0.609 -9.580 -4.696 1.00 0.00 C +ATOM 566 H3' DT E 1 1.507 -9.326 -4.166 1.00 0.00 H +ATOM 567 C2' DT E 1 0.353 -8.544 -5.837 1.00 0.00 C +ATOM 568 H2' DT E 1 0.580 -7.446 -5.568 1.00 0.00 H +ATOM 569 H2'' DT E 1 0.831 -8.786 -6.809 1.00 0.00 H +ATOM 570 O3' DT E 1 0.573 -10.897 -5.272 1.00 0.00 O +ATOM 571 P DT E 2 1.763 -11.694 -6.066 1.00 0.00 P +ATOM 572 OP1 DT E 2 1.233 -12.890 -6.725 1.00 0.00 O +ATOM 573 OP2 DT E 2 2.823 -12.054 -5.148 1.00 0.00 O +ATOM 574 O5' DT E 2 2.470 -10.717 -7.176 1.00 0.00 O +ATOM 575 C5' DT E 2 3.487 -9.811 -6.785 1.00 0.00 C +ATOM 576 H5' DT E 2 3.221 -9.258 -5.892 1.00 0.00 H +ATOM 577 H5'' DT E 2 4.390 -10.355 -6.565 1.00 0.00 H +ATOM 578 C4' DT E 2 3.749 -8.750 -7.933 1.00 0.00 C +ATOM 579 H4' DT E 2 3.592 -9.173 -8.889 1.00 0.00 H +ATOM 580 O4' DT E 2 2.747 -7.764 -7.817 1.00 0.00 O +ATOM 581 C1' DT E 2 3.336 -6.506 -8.221 1.00 0.00 C +ATOM 582 H1' DT E 2 3.625 -6.522 -9.329 1.00 0.00 H +ATOM 583 N1 DT E 2 2.515 -5.337 -7.901 1.00 0.00 N +ATOM 584 C6 DT E 2 2.804 -4.603 -6.776 1.00 0.00 C +ATOM 585 H6 DT E 2 3.253 -5.045 -5.936 1.00 0.00 H +ATOM 586 C5 DT E 2 2.580 -3.287 -6.771 1.00 0.00 C +ATOM 587 C7 DT E 2 2.938 -2.415 -5.629 1.00 0.00 C +ATOM 588 H71 DT E 2 3.648 -1.526 -5.884 1.00 0.00 H +ATOM 589 H72 DT E 2 1.987 -2.065 -5.350 1.00 0.00 H +ATOM 590 H73 DT E 2 3.440 -2.972 -4.796 1.00 0.00 H +ATOM 591 C4 DT E 2 2.017 -2.586 -7.938 1.00 0.00 C +ATOM 592 O4 DT E 2 1.813 -1.398 -8.166 1.00 0.00 O +ATOM 593 N3 DT E 2 1.836 -3.388 -8.975 1.00 0.00 N +ATOM 594 H3 DT E 2 1.351 -2.869 -9.749 1.00 0.00 H +ATOM 595 C2 DT E 2 1.988 -4.698 -9.055 1.00 0.00 C +ATOM 596 O2 DT E 2 1.888 -5.278 -10.128 1.00 0.00 O +ATOM 597 C3' DT E 2 5.127 -8.075 -7.926 1.00 0.00 C +ATOM 598 H3' DT E 2 5.779 -8.525 -7.198 1.00 0.00 H +ATOM 599 C2' DT E 2 4.659 -6.658 -7.435 1.00 0.00 C +ATOM 600 H2' DT E 2 4.471 -6.681 -6.339 1.00 0.00 H +ATOM 601 H2'' DT E 2 5.330 -5.897 -7.790 1.00 0.00 H +ATOM 602 O3' DT E 2 5.792 -8.013 -9.247 1.00 0.00 O +ATOM 603 P DT E 3 7.421 -7.894 -9.622 1.00 0.00 P +ATOM 604 OP1 DT E 3 7.664 -8.263 -11.022 1.00 0.00 O +ATOM 605 OP2 DT E 3 8.115 -8.751 -8.617 1.00 0.00 O +ATOM 606 O5' DT E 3 7.845 -6.222 -9.508 1.00 0.00 O +ATOM 607 C5' DT E 3 7.934 -5.530 -8.197 1.00 0.00 C +ATOM 608 H5' DT E 3 7.497 -6.136 -7.412 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.972 -5.491 -7.915 1.00 0.00 H +ATOM 610 C4' DT E 3 7.344 -4.174 -8.308 1.00 0.00 C +ATOM 611 H4' DT E 3 6.451 -4.169 -8.977 1.00 0.00 H +ATOM 612 O4' DT E 3 6.761 -3.750 -7.014 1.00 0.00 O +ATOM 613 C1' DT E 3 6.911 -2.382 -6.785 1.00 0.00 C +ATOM 614 H1' DT E 3 5.977 -1.924 -6.807 1.00 0.00 H +ATOM 615 N1 DT E 3 7.564 -2.010 -5.486 1.00 0.00 N +ATOM 616 C6 DT E 3 6.955 -1.050 -4.617 1.00 0.00 C +ATOM 617 H6 DT E 3 5.939 -0.679 -4.860 1.00 0.00 H +ATOM 618 C5 DT E 3 7.539 -0.558 -3.482 1.00 0.00 C +ATOM 619 C7 DT E 3 6.789 0.414 -2.505 1.00 0.00 C +ATOM 620 H71 DT E 3 5.772 0.208 -2.658 1.00 0.00 H +ATOM 621 H72 DT E 3 6.966 1.476 -2.616 1.00 0.00 H +ATOM 622 H73 DT E 3 7.051 0.132 -1.470 1.00 0.00 H +ATOM 623 C4 DT E 3 8.892 -1.015 -3.190 1.00 0.00 C +ATOM 624 O4 DT E 3 9.597 -0.479 -2.322 1.00 0.00 O +ATOM 625 N3 DT E 3 9.412 -2.013 -3.941 1.00 0.00 N +ATOM 626 H3 DT E 3 10.201 -2.372 -3.563 1.00 0.00 H +ATOM 627 C2 DT E 3 8.887 -2.481 -5.146 1.00 0.00 C +ATOM 628 O2 DT E 3 9.581 -3.288 -5.790 1.00 0.00 O +ATOM 629 C3' DT E 3 8.241 -3.007 -8.665 1.00 0.00 C +ATOM 630 H3' DT E 3 9.220 -3.184 -8.328 1.00 0.00 H +ATOM 631 C2' DT E 3 7.630 -1.781 -7.971 1.00 0.00 C +ATOM 632 H2' DT E 3 8.354 -1.046 -7.799 1.00 0.00 H +ATOM 633 H2'' DT E 3 6.830 -1.379 -8.702 1.00 0.00 H +ATOM 634 O3' DT E 3 8.227 -2.674 -10.053 1.00 0.00 O +ATOM 635 HO3' DT E 3 9.046 -2.234 -10.176 1.00 0.00 H +TER 636 DT E 3 +HETATM 637 HO5' DAN F 1 8.015 -4.869 3.146 1.00 0.00 H +HETATM 638 O5' DAN F 1 8.573 -4.518 3.804 1.00 0.00 O +HETATM 639 C5' DAN F 1 7.636 -3.655 4.527 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.573 -2.650 4.088 1.00 0.00 H +HETATM 641 H5'' DAN F 1 8.068 -3.393 5.432 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.173 -4.096 4.604 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.639 -3.471 5.310 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.498 -3.905 3.400 1.00 0.00 O +HETATM 645 C1' DAN F 1 4.286 -4.589 3.539 1.00 0.00 C +HETATM 646 H1' DAN F 1 3.639 -4.068 4.191 1.00 0.00 H +HETATM 647 N9 DAN F 1 3.492 -4.618 2.239 1.00 0.00 N +HETATM 648 C8 DAN F 1 2.272 -4.081 1.963 1.00 0.00 C +HETATM 649 H8 DAN F 1 1.673 -3.631 2.772 1.00 0.00 H +HETATM 650 N7 DAN F 1 1.888 -4.175 0.712 1.00 0.00 N +HETATM 651 C5 DAN F 1 2.843 -5.018 0.133 1.00 0.00 C +HETATM 652 C6 DAN F 1 3.186 -5.377 -1.198 1.00 0.00 C +HETATM 653 N6 DAN F 1 2.564 -4.907 -2.247 1.00 0.00 N +HETATM 654 H61 DAN F 1 3.012 -5.028 -3.130 1.00 0.00 H +HETATM 655 H62 DAN F 1 1.704 -4.358 -2.078 1.00 0.00 H +HETATM 656 N1 DAN F 1 4.300 -6.073 -1.447 1.00 0.00 N +HETATM 657 C2 DAN F 1 5.083 -6.368 -0.392 1.00 0.00 C +HETATM 658 H2 DAN F 1 5.953 -6.935 -0.608 1.00 0.00 H +HETATM 659 N3 DAN F 1 4.995 -5.940 0.839 1.00 0.00 N +HETATM 660 C4 DAN F 1 3.854 -5.273 1.028 1.00 0.00 C +HETATM 661 C3' DAN F 1 5.987 -5.621 4.959 1.00 0.00 C +HETATM 662 H3' DAN F 1 6.804 -6.203 4.561 1.00 0.00 H +HETATM 663 C2' DAN F 1 4.682 -5.923 4.186 1.00 0.00 C +HETATM 664 H2' DAN F 1 4.859 -6.733 3.415 1.00 0.00 H +HETATM 665 H2'' DAN F 1 3.848 -6.162 4.904 1.00 0.00 H +HETATM 666 O3' DAN F 1 5.784 -5.842 6.361 1.00 0.00 O +HETATM 667 HO3' DAN F 1 6.557 -5.447 6.853 1.00 0.00 H +TER 668 DAN F 1 +HETATM 669 HO5' DCN G 1 13.569 10.838 2.214 1.00 0.00 H +HETATM 670 O5' DCN G 1 13.987 10.232 1.654 1.00 0.00 O +HETATM 671 C5' DCN G 1 13.004 9.472 0.906 1.00 0.00 C +HETATM 672 H5' DCN G 1 13.468 8.749 0.276 1.00 0.00 H +HETATM 673 H5'' DCN G 1 12.484 10.136 0.317 1.00 0.00 H +HETATM 674 C4' DCN G 1 12.000 8.728 1.761 1.00 0.00 C +HETATM 675 H4' DCN G 1 11.283 9.473 2.221 1.00 0.00 H +HETATM 676 O4' DCN G 1 11.187 8.013 0.835 1.00 0.00 O +HETATM 677 C1' DCN G 1 10.463 7.008 1.594 1.00 0.00 C +HETATM 678 H1' DCN G 1 9.526 7.446 1.769 1.00 0.00 H +HETATM 679 N1 DCN G 1 10.321 5.736 0.887 1.00 0.00 N +HETATM 680 C6 DCN G 1 9.145 5.344 0.336 1.00 0.00 C +HETATM 681 H6 DCN G 1 8.377 6.049 0.291 1.00 0.00 H +HETATM 682 C5 DCN G 1 9.006 4.073 -0.071 1.00 0.00 C +HETATM 683 H5 DCN G 1 8.024 3.728 -0.462 1.00 0.00 H +HETATM 684 C4 DCN G 1 10.066 3.195 -0.149 1.00 0.00 C +HETATM 685 N4 DCN G 1 10.002 2.070 -0.802 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.871 1.637 -1.019 1.00 0.00 H +HETATM 687 H42 DCN G 1 9.171 1.920 -1.335 1.00 0.00 H +HETATM 688 N3 DCN G 1 11.260 3.641 0.160 1.00 0.00 N +HETATM 689 C2 DCN G 1 11.443 4.917 0.630 1.00 0.00 C +HETATM 690 O2 DCN G 1 12.597 5.256 0.881 1.00 0.00 O +HETATM 691 C3' DCN G 1 12.418 7.579 2.766 1.00 0.00 C +HETATM 692 H3' DCN G 1 13.211 7.008 2.293 1.00 0.00 H +HETATM 693 C2' DCN G 1 11.116 6.895 2.955 1.00 0.00 C +HETATM 694 H2' DCN G 1 11.287 5.832 3.270 1.00 0.00 H +HETATM 695 H2'' DCN G 1 10.563 7.406 3.789 1.00 0.00 H +HETATM 696 O3' DCN G 1 12.797 8.114 4.097 1.00 0.00 O +HETATM 697 HO3' DCN G 1 13.350 7.457 4.491 1.00 0.00 H +TER 698 DCN G 1 +HETATM 699 HO5' DGN H 1 10.721 0.967 14.502 1.00 0.00 H +HETATM 700 O5' DGN H 1 10.730 1.683 13.898 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.302 1.233 12.660 1.00 0.00 C +HETATM 702 H5' DGN H 1 10.580 0.184 12.561 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.791 1.836 11.871 1.00 0.00 H +HETATM 704 C4' DGN H 1 8.745 1.372 12.434 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.420 2.283 12.880 1.00 0.00 H +HETATM 706 O4' DGN H 1 8.593 1.436 10.978 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.627 0.404 10.751 1.00 0.00 C +HETATM 708 H1' DGN H 1 7.000 0.640 9.893 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.278 -0.940 10.405 1.00 0.00 N +HETATM 710 C8 DGN H 1 9.638 -1.232 10.286 1.00 0.00 C +HETATM 711 H8 DGN H 1 10.300 -0.336 10.423 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.927 -2.463 9.878 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.640 -2.941 9.574 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.334 -4.224 9.051 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.005 -5.208 8.868 1.00 0.00 O +HETATM 716 N1 DGN H 1 7.039 -4.348 8.591 1.00 0.00 N +HETATM 717 H1 DGN H 1 6.854 -4.963 7.812 1.00 0.00 H +HETATM 718 C2 DGN H 1 6.162 -3.349 8.678 1.00 0.00 C +HETATM 719 N2 DGN H 1 4.991 -3.392 8.009 1.00 0.00 N +HETATM 720 H21 DGN H 1 4.854 -4.200 7.418 1.00 0.00 H +HETATM 721 H22 DGN H 1 4.526 -2.522 7.598 1.00 0.00 H +HETATM 722 N3 DGN H 1 6.329 -2.243 9.437 1.00 0.00 N +HETATM 723 C4 DGN H 1 7.645 -2.027 9.876 1.00 0.00 C +HETATM 724 C3' DGN H 1 7.771 0.362 13.078 1.00 0.00 C +HETATM 725 H3' DGN H 1 8.245 -0.607 13.246 1.00 0.00 H +HETATM 726 C2' DGN H 1 6.755 0.247 11.945 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.360 -0.732 11.957 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.041 0.993 12.126 1.00 0.00 H +HETATM 729 O3' DGN H 1 7.126 0.717 14.251 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.850 1.135 14.724 1.00 0.00 H +TER 731 DGN H 1 +HETATM 732 HO5' DTN I 1 14.321 -6.896 -0.421 1.00 0.00 H +HETATM 733 O5' DTN I 1 13.512 -7.130 0.077 1.00 0.00 O +HETATM 734 C5' DTN I 1 12.409 -6.278 -0.212 1.00 0.00 C +HETATM 735 H5' DTN I 1 12.115 -6.431 -1.236 1.00 0.00 H +HETATM 736 H5'' DTN I 1 12.889 -5.276 -0.190 1.00 0.00 H +HETATM 737 C4' DTN I 1 11.135 -6.262 0.610 1.00 0.00 C +HETATM 738 H4' DTN I 1 11.354 -6.276 1.660 1.00 0.00 H +HETATM 739 O4' DTN I 1 10.335 -5.102 0.156 1.00 0.00 O +HETATM 740 C1' DTN I 1 9.024 -5.332 0.655 1.00 0.00 C +HETATM 741 H1' DTN I 1 8.975 -4.842 1.639 1.00 0.00 H +HETATM 742 N1 DTN I 1 7.910 -4.781 -0.163 1.00 0.00 N +HETATM 743 C6 DTN I 1 7.181 -3.788 0.413 1.00 0.00 C +HETATM 744 H6 DTN I 1 7.155 -3.563 1.478 1.00 0.00 H +HETATM 745 C5 DTN I 1 6.315 -3.068 -0.382 1.00 0.00 C +HETATM 746 C7 DTN I 1 5.358 -2.065 0.241 1.00 0.00 C +HETATM 747 H71 DTN I 1 5.585 -1.795 1.214 1.00 0.00 H +HETATM 748 H72 DTN I 1 5.429 -1.147 -0.436 1.00 0.00 H +HETATM 749 H73 DTN I 1 4.372 -2.438 0.140 1.00 0.00 H +HETATM 750 C4 DTN I 1 6.192 -3.369 -1.816 1.00 0.00 C +HETATM 751 O4 DTN I 1 5.380 -2.886 -2.606 1.00 0.00 O +HETATM 752 N3 DTN I 1 7.096 -4.266 -2.312 1.00 0.00 N +HETATM 753 H3 DTN I 1 6.997 -4.511 -3.259 1.00 0.00 H +HETATM 754 C2 DTN I 1 7.831 -5.036 -1.543 1.00 0.00 C +HETATM 755 O2 DTN I 1 8.477 -5.914 -2.108 1.00 0.00 O +HETATM 756 C3' DTN I 1 10.204 -7.472 0.435 1.00 0.00 C +HETATM 757 H3' DTN I 1 10.176 -7.709 -0.670 1.00 0.00 H +HETATM 758 C2' DTN I 1 8.876 -6.821 0.824 1.00 0.00 C +HETATM 759 H2' DTN I 1 8.077 -7.322 0.317 1.00 0.00 H +HETATM 760 H2'' DTN I 1 8.695 -6.885 1.898 1.00 0.00 H +HETATM 761 O3' DTN I 1 10.582 -8.630 1.241 1.00 0.00 O +HETATM 762 HO3' DTN I 1 11.361 -9.055 0.826 1.00 0.00 H +TER 763 DTN I 1 +ENDMDL +MODEL 4 +ATOM 1 HO5' DA A 1 -9.740 -10.650 4.441 1.00 0.00 H +ATOM 2 O5' DA A 1 -10.181 -10.346 5.237 1.00 0.00 O +ATOM 3 C5' DA A 1 -10.905 -9.113 4.880 1.00 0.00 C +ATOM 4 H5' DA A 1 -10.483 -8.382 5.615 1.00 0.00 H +ATOM 5 H5'' DA A 1 -11.975 -9.200 4.984 1.00 0.00 H +ATOM 6 C4' DA A 1 -10.585 -8.375 3.548 1.00 0.00 C +ATOM 7 H4' DA A 1 -11.228 -7.502 3.394 1.00 0.00 H +ATOM 8 O4' DA A 1 -9.246 -7.867 3.414 1.00 0.00 O +ATOM 9 C1' DA A 1 -8.959 -7.523 2.060 1.00 0.00 C +ATOM 10 H1' DA A 1 -9.457 -6.580 1.759 1.00 0.00 H +ATOM 11 N9 DA A 1 -7.508 -7.352 1.824 1.00 0.00 N +ATOM 12 C8 DA A 1 -6.824 -6.321 2.456 1.00 0.00 C +ATOM 13 H8 DA A 1 -7.245 -5.609 3.186 1.00 0.00 H +ATOM 14 N7 DA A 1 -5.571 -6.296 2.189 1.00 0.00 N +ATOM 15 C5 DA A 1 -5.470 -7.205 1.107 1.00 0.00 C +ATOM 16 C6 DA A 1 -4.424 -7.507 0.220 1.00 0.00 C +ATOM 17 N6 DA A 1 -3.226 -6.924 0.223 1.00 0.00 N +ATOM 18 H61 DA A 1 -2.722 -6.797 -0.638 1.00 0.00 H +ATOM 19 H62 DA A 1 -2.956 -6.342 1.014 1.00 0.00 H +ATOM 20 N1 DA A 1 -4.650 -8.158 -0.924 1.00 0.00 N +ATOM 21 C2 DA A 1 -5.900 -8.514 -1.175 1.00 0.00 C +ATOM 22 H2 DA A 1 -6.127 -8.870 -2.132 1.00 0.00 H +ATOM 23 N3 DA A 1 -6.942 -8.461 -0.341 1.00 0.00 N +ATOM 24 C4 DA A 1 -6.663 -7.702 0.782 1.00 0.00 C +ATOM 25 C3' DA A 1 -10.691 -9.245 2.336 1.00 0.00 C +ATOM 26 H3' DA A 1 -10.329 -10.132 2.654 1.00 0.00 H +ATOM 27 C2' DA A 1 -9.655 -8.706 1.294 1.00 0.00 C +ATOM 28 H2' DA A 1 -8.925 -9.509 1.080 1.00 0.00 H +ATOM 29 H2'' DA A 1 -10.209 -8.346 0.413 1.00 0.00 H +ATOM 30 O3' DA A 1 -11.926 -9.582 1.782 1.00 0.00 O +ATOM 31 P DA A 2 -13.306 -8.635 1.788 1.00 0.00 P +ATOM 32 OP1 DA A 2 -13.579 -7.949 3.089 1.00 0.00 O +ATOM 33 OP2 DA A 2 -14.379 -9.512 1.298 1.00 0.00 O +ATOM 34 O5' DA A 2 -13.059 -7.562 0.674 1.00 0.00 O +ATOM 35 C5' DA A 2 -12.470 -6.253 0.959 1.00 0.00 C +ATOM 36 H5' DA A 2 -11.378 -6.308 1.056 1.00 0.00 H +ATOM 37 H5'' DA A 2 -12.940 -5.840 1.912 1.00 0.00 H +ATOM 38 C4' DA A 2 -12.913 -5.215 -0.217 1.00 0.00 C +ATOM 39 H4' DA A 2 -13.803 -5.686 -0.623 1.00 0.00 H +ATOM 40 O4' DA A 2 -13.281 -3.952 0.288 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.259 -3.096 -0.818 1.00 0.00 C +ATOM 42 H1' DA A 2 -14.283 -3.095 -1.225 1.00 0.00 H +ATOM 43 N9 DA A 2 -12.869 -1.683 -0.431 1.00 0.00 N +ATOM 44 C8 DA A 2 -11.990 -1.225 0.488 1.00 0.00 C +ATOM 45 H8 DA A 2 -11.462 -1.866 1.109 1.00 0.00 H +ATOM 46 N7 DA A 2 -11.804 0.092 0.448 1.00 0.00 N +ATOM 47 C5 DA A 2 -12.463 0.518 -0.628 1.00 0.00 C +ATOM 48 C6 DA A 2 -12.607 1.741 -1.345 1.00 0.00 C +ATOM 49 N6 DA A 2 -11.975 2.863 -1.048 1.00 0.00 N +ATOM 50 H61 DA A 2 -11.860 3.548 -1.738 1.00 0.00 H +ATOM 51 H62 DA A 2 -11.143 2.746 -0.546 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.560 1.852 -2.250 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.219 0.780 -2.620 1.00 0.00 C +ATOM 54 H2 DA A 2 -15.005 0.986 -3.328 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.207 -0.468 -2.101 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.210 -0.543 -1.146 1.00 0.00 C +ATOM 57 C3' DA A 2 -11.967 -5.046 -1.493 1.00 0.00 C +ATOM 58 H3' DA A 2 -10.913 -5.105 -1.191 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.219 -3.623 -1.857 1.00 0.00 C +ATOM 60 H2' DA A 2 -11.313 -3.013 -1.884 1.00 0.00 H +ATOM 61 H2'' DA A 2 -12.676 -3.562 -2.842 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.252 -5.987 -2.535 1.00 0.00 O +ATOM 63 P DA A 3 -11.435 -6.183 -3.953 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.668 -5.044 -4.851 1.00 0.00 O +ATOM 65 OP2 DA A 3 -11.898 -7.501 -4.567 1.00 0.00 O +ATOM 66 O5' DA A 3 -9.816 -6.360 -3.590 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.104 -5.227 -3.433 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.572 -4.973 -4.338 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.741 -4.384 -3.208 1.00 0.00 H +ATOM 70 C4' DA A 3 -8.133 -5.472 -2.249 1.00 0.00 C +ATOM 71 H4' DA A 3 -8.630 -6.071 -1.500 1.00 0.00 H +ATOM 72 O4' DA A 3 -6.995 -6.175 -2.848 1.00 0.00 O +ATOM 73 C1' DA A 3 -5.811 -5.370 -2.509 1.00 0.00 C +ATOM 74 H1' DA A 3 -5.372 -5.684 -1.567 1.00 0.00 H +ATOM 75 N9 DA A 3 -4.729 -5.515 -3.570 1.00 0.00 N +ATOM 76 C8 DA A 3 -5.027 -5.391 -4.901 1.00 0.00 C +ATOM 77 H8 DA A 3 -6.045 -5.487 -5.146 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.919 -5.102 -5.567 1.00 0.00 N +ATOM 79 C5 DA A 3 -2.923 -4.888 -4.624 1.00 0.00 C +ATOM 80 C6 DA A 3 -1.601 -4.351 -4.638 1.00 0.00 C +ATOM 81 N6 DA A 3 -1.052 -3.772 -5.680 1.00 0.00 N +ATOM 82 H61 DA A 3 -0.225 -3.295 -5.537 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.708 -3.262 -6.266 1.00 0.00 H +ATOM 84 N1 DA A 3 -0.907 -4.312 -3.549 1.00 0.00 N +ATOM 85 C2 DA A 3 -1.452 -4.718 -2.420 1.00 0.00 C +ATOM 86 H2 DA A 3 -0.795 -4.671 -1.494 1.00 0.00 H +ATOM 87 N3 DA A 3 -2.667 -5.271 -2.276 1.00 0.00 N +ATOM 88 C4 DA A 3 -3.362 -5.252 -3.412 1.00 0.00 C +ATOM 89 C3' DA A 3 -7.598 -4.099 -1.840 1.00 0.00 C +ATOM 90 H3' DA A 3 -8.180 -3.203 -2.116 1.00 0.00 H +ATOM 91 C2' DA A 3 -6.242 -3.968 -2.410 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.213 -3.462 -3.396 1.00 0.00 H +ATOM 93 H2'' DA A 3 -5.631 -3.321 -1.828 1.00 0.00 H +ATOM 94 O3' DA A 3 -7.534 -4.185 -0.362 1.00 0.00 O +ATOM 95 P DC A 4 -8.504 -3.287 0.545 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.661 -4.042 1.813 1.00 0.00 O +ATOM 97 OP2 DC A 4 -9.705 -2.824 -0.206 1.00 0.00 O +ATOM 98 O5' DC A 4 -7.609 -1.985 0.952 1.00 0.00 O +ATOM 99 C5' DC A 4 -7.340 -0.967 0.018 1.00 0.00 C +ATOM 100 H5' DC A 4 -6.418 -0.475 0.289 1.00 0.00 H +ATOM 101 H5'' DC A 4 -7.309 -1.419 -0.985 1.00 0.00 H +ATOM 102 C4' DC A 4 -8.414 0.093 -0.103 1.00 0.00 C +ATOM 103 H4' DC A 4 -9.174 -0.201 -0.805 1.00 0.00 H +ATOM 104 O4' DC A 4 -8.977 0.321 1.150 1.00 0.00 O +ATOM 105 C1' DC A 4 -8.485 1.598 1.636 1.00 0.00 C +ATOM 106 H1' DC A 4 -9.319 2.144 1.965 1.00 0.00 H +ATOM 107 N1 DC A 4 -7.760 1.322 2.937 1.00 0.00 N +ATOM 108 C6 DC A 4 -6.531 0.634 2.843 1.00 0.00 C +ATOM 109 H6 DC A 4 -6.066 0.369 1.909 1.00 0.00 H +ATOM 110 C5 DC A 4 -5.982 0.108 3.914 1.00 0.00 C +ATOM 111 H5 DC A 4 -5.042 -0.437 3.811 1.00 0.00 H +ATOM 112 C4 DC A 4 -6.649 0.370 5.145 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.309 -0.204 6.237 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.530 -0.822 6.171 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.649 0.201 7.066 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.727 1.064 5.255 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.327 1.532 4.160 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.281 2.200 4.233 1.00 0.00 O +ATOM 119 C3' DC A 4 -7.956 1.375 -0.704 1.00 0.00 C +ATOM 120 H3' DC A 4 -6.998 1.220 -1.173 1.00 0.00 H +ATOM 121 C2' DC A 4 -7.652 2.225 0.554 1.00 0.00 C +ATOM 122 H2' DC A 4 -6.598 2.160 0.795 1.00 0.00 H +ATOM 123 H2'' DC A 4 -7.924 3.236 0.379 1.00 0.00 H +ATOM 124 O3' DC A 4 -8.981 2.035 -1.378 1.00 0.00 O +ATOM 125 P DG A 5 -9.272 1.922 -2.942 1.00 0.00 P +ATOM 126 OP1 DG A 5 -9.400 3.272 -3.516 1.00 0.00 O +ATOM 127 OP2 DG A 5 -10.544 1.145 -3.144 1.00 0.00 O +ATOM 128 O5' DG A 5 -8.154 1.041 -3.671 1.00 0.00 O +ATOM 129 C5' DG A 5 -6.929 1.503 -4.271 1.00 0.00 C +ATOM 130 H5' DG A 5 -6.177 1.532 -3.505 1.00 0.00 H +ATOM 131 H5'' DG A 5 -6.999 2.565 -4.588 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.518 0.613 -5.463 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.641 -0.375 -5.032 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.273 0.824 -6.595 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.762 1.930 -7.370 1.00 0.00 C +ATOM 136 H1' DG A 5 -6.571 1.649 -8.401 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.624 3.076 -7.088 1.00 0.00 N +ATOM 138 C8 DG A 5 -7.366 4.421 -6.983 1.00 0.00 C +ATOM 139 H8 DG A 5 -6.373 4.829 -7.151 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.367 5.189 -6.725 1.00 0.00 N +ATOM 141 C5 DG A 5 -9.364 4.227 -6.505 1.00 0.00 C +ATOM 142 C6 DG A 5 -10.735 4.334 -5.987 1.00 0.00 C +ATOM 143 O6 DG A 5 -11.423 5.299 -5.738 1.00 0.00 O +ATOM 144 N1 DG A 5 -11.338 3.062 -5.798 1.00 0.00 N +ATOM 145 H1 DG A 5 -11.648 2.813 -4.928 1.00 0.00 H +ATOM 146 C2 DG A 5 -10.859 1.859 -6.393 1.00 0.00 C +ATOM 147 N2 DG A 5 -11.148 0.727 -5.855 1.00 0.00 N +ATOM 148 H21 DG A 5 -11.223 0.790 -4.884 1.00 0.00 H +ATOM 149 H22 DG A 5 -10.502 -0.042 -6.124 1.00 0.00 H +ATOM 150 N3 DG A 5 -9.760 1.886 -7.178 1.00 0.00 N +ATOM 151 C4 DG A 5 -8.997 2.983 -6.990 1.00 0.00 C +ATOM 152 C3' DG A 5 -5.078 0.919 -5.921 1.00 0.00 C +ATOM 153 H3' DG A 5 -4.383 1.240 -5.128 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.316 2.103 -6.821 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.353 3.069 -6.328 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.541 2.247 -7.678 1.00 0.00 H +ATOM 157 O3' DG A 5 -4.378 -0.107 -6.628 1.00 0.00 O +ATOM 158 P DT A 6 -4.257 -1.573 -6.096 1.00 0.00 P +ATOM 159 OP1 DT A 6 -2.989 -2.170 -6.578 1.00 0.00 O +ATOM 160 OP2 DT A 6 -5.507 -2.330 -6.374 1.00 0.00 O +ATOM 161 O5' DT A 6 -4.129 -1.381 -4.471 1.00 0.00 O +ATOM 162 C5' DT A 6 -2.935 -1.064 -3.854 1.00 0.00 C +ATOM 163 H5' DT A 6 -2.135 -1.804 -3.760 1.00 0.00 H +ATOM 164 H5'' DT A 6 -2.667 -0.244 -4.443 1.00 0.00 H +ATOM 165 C4' DT A 6 -3.318 -0.640 -2.382 1.00 0.00 C +ATOM 166 H4' DT A 6 -4.329 -0.217 -2.358 1.00 0.00 H +ATOM 167 O4' DT A 6 -3.363 -1.768 -1.480 1.00 0.00 O +ATOM 168 C1' DT A 6 -3.353 -1.214 -0.124 1.00 0.00 C +ATOM 169 H1' DT A 6 -4.238 -0.597 -0.069 1.00 0.00 H +ATOM 170 N1 DT A 6 -3.389 -2.239 0.987 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.365 -2.258 1.948 1.00 0.00 C +ATOM 172 H6 DT A 6 -5.194 -1.618 1.976 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.316 -3.131 3.001 1.00 0.00 C +ATOM 174 C7 DT A 6 -5.462 -3.173 4.057 1.00 0.00 C +ATOM 175 H71 DT A 6 -5.548 -4.230 4.367 1.00 0.00 H +ATOM 176 H72 DT A 6 -5.174 -2.592 4.987 1.00 0.00 H +ATOM 177 H73 DT A 6 -6.454 -2.875 3.713 1.00 0.00 H +ATOM 178 C4 DT A 6 -3.266 -4.148 3.043 1.00 0.00 C +ATOM 179 O4 DT A 6 -3.098 -4.968 3.940 1.00 0.00 O +ATOM 180 N3 DT A 6 -2.378 -4.177 2.003 1.00 0.00 N +ATOM 181 H3 DT A 6 -1.639 -4.872 2.009 1.00 0.00 H +ATOM 182 C2 DT A 6 -2.364 -3.202 1.001 1.00 0.00 C +ATOM 183 O2 DT A 6 -1.380 -3.238 0.324 1.00 0.00 O +ATOM 184 C3' DT A 6 -2.229 0.265 -1.729 1.00 0.00 C +ATOM 185 H3' DT A 6 -1.282 0.087 -2.162 1.00 0.00 H +ATOM 186 C2' DT A 6 -2.197 -0.270 -0.254 1.00 0.00 C +ATOM 187 H2' DT A 6 -1.261 -0.697 -0.105 1.00 0.00 H +ATOM 188 H2'' DT A 6 -2.349 0.487 0.541 1.00 0.00 H +ATOM 189 O3' DT A 6 -2.392 1.669 -1.693 1.00 0.00 O +ATOM 190 P DA A 7 -3.643 2.455 -0.981 1.00 0.00 P +ATOM 191 OP1 DA A 7 -3.062 3.442 -0.021 1.00 0.00 O +ATOM 192 OP2 DA A 7 -4.623 1.437 -0.540 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.187 3.120 -2.337 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.605 4.361 -2.818 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.826 5.202 -2.221 1.00 0.00 H +ATOM 196 H5'' DA A 7 -2.498 4.226 -2.789 1.00 0.00 H +ATOM 197 C4' DA A 7 -4.085 4.462 -4.341 1.00 0.00 C +ATOM 198 H4' DA A 7 -3.717 3.607 -4.852 1.00 0.00 H +ATOM 199 O4' DA A 7 -5.471 4.569 -4.375 1.00 0.00 O +ATOM 200 C1' DA A 7 -5.961 5.858 -4.124 1.00 0.00 C +ATOM 201 H1' DA A 7 -6.844 6.079 -4.792 1.00 0.00 H +ATOM 202 N9 DA A 7 -6.414 5.999 -2.680 1.00 0.00 N +ATOM 203 C8 DA A 7 -6.647 4.871 -1.826 1.00 0.00 C +ATOM 204 H8 DA A 7 -6.513 3.827 -2.165 1.00 0.00 H +ATOM 205 N7 DA A 7 -6.902 5.301 -0.627 1.00 0.00 N +ATOM 206 C5 DA A 7 -6.928 6.687 -0.699 1.00 0.00 C +ATOM 207 C6 DA A 7 -7.123 7.703 0.273 1.00 0.00 C +ATOM 208 N6 DA A 7 -7.361 7.392 1.533 1.00 0.00 N +ATOM 209 H61 DA A 7 -7.247 8.179 2.192 1.00 0.00 H +ATOM 210 H62 DA A 7 -7.139 6.479 1.904 1.00 0.00 H +ATOM 211 N1 DA A 7 -7.260 9.022 -0.067 1.00 0.00 N +ATOM 212 C2 DA A 7 -7.087 9.281 -1.333 1.00 0.00 C +ATOM 213 H2 DA A 7 -7.045 10.326 -1.551 1.00 0.00 H +ATOM 214 N3 DA A 7 -6.784 8.440 -2.336 1.00 0.00 N +ATOM 215 C4 DA A 7 -6.684 7.112 -1.958 1.00 0.00 C +ATOM 216 C3' DA A 7 -3.757 5.780 -5.135 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.745 6.111 -4.822 1.00 0.00 H +ATOM 218 C2' DA A 7 -4.736 6.722 -4.458 1.00 0.00 C +ATOM 219 H2' DA A 7 -4.286 7.077 -3.476 1.00 0.00 H +ATOM 220 H2'' DA A 7 -4.943 7.522 -5.106 1.00 0.00 H +ATOM 221 O3' DA A 7 -3.928 5.584 -6.550 1.00 0.00 O +ATOM 222 P DA A 8 -3.540 6.691 -7.655 1.00 0.00 P +ATOM 223 OP1 DA A 8 -2.734 7.705 -7.038 1.00 0.00 O +ATOM 224 OP2 DA A 8 -4.812 7.088 -8.315 1.00 0.00 O +ATOM 225 O5' DA A 8 -2.605 5.999 -8.771 1.00 0.00 O +ATOM 226 C5' DA A 8 -1.349 5.542 -8.280 1.00 0.00 C +ATOM 227 H5' DA A 8 -0.975 6.214 -7.543 1.00 0.00 H +ATOM 228 H5'' DA A 8 -1.497 4.574 -7.827 1.00 0.00 H +ATOM 229 C4' DA A 8 -0.309 5.325 -9.448 1.00 0.00 C +ATOM 230 H4' DA A 8 -0.497 6.001 -10.235 1.00 0.00 H +ATOM 231 O4' DA A 8 1.031 5.487 -9.039 1.00 0.00 O +ATOM 232 C1' DA A 8 1.513 4.229 -8.578 1.00 0.00 C +ATOM 233 H1' DA A 8 2.587 4.132 -8.653 1.00 0.00 H +ATOM 234 N9 DA A 8 1.211 4.081 -7.130 1.00 0.00 N +ATOM 235 C8 DA A 8 1.996 4.579 -6.053 1.00 0.00 C +ATOM 236 H8 DA A 8 2.859 5.266 -6.273 1.00 0.00 H +ATOM 237 N7 DA A 8 1.591 4.178 -4.886 1.00 0.00 N +ATOM 238 C5 DA A 8 0.508 3.426 -5.142 1.00 0.00 C +ATOM 239 C6 DA A 8 -0.296 2.622 -4.295 1.00 0.00 C +ATOM 240 N6 DA A 8 -0.255 2.700 -3.022 1.00 0.00 N +ATOM 241 H61 DA A 8 0.260 3.448 -2.545 1.00 0.00 H +ATOM 242 H62 DA A 8 -0.809 1.995 -2.547 1.00 0.00 H +ATOM 243 N1 DA A 8 -1.142 1.767 -4.785 1.00 0.00 N +ATOM 244 C2 DA A 8 -1.284 1.767 -6.066 1.00 0.00 C +ATOM 245 H2 DA A 8 -2.055 1.126 -6.405 1.00 0.00 H +ATOM 246 N3 DA A 8 -0.718 2.443 -7.013 1.00 0.00 N +ATOM 247 C4 DA A 8 0.275 3.293 -6.495 1.00 0.00 C +ATOM 248 C3' DA A 8 -0.359 3.929 -10.078 1.00 0.00 C +ATOM 249 H3' DA A 8 -1.191 3.382 -9.699 1.00 0.00 H +ATOM 250 C2' DA A 8 0.971 3.362 -9.661 1.00 0.00 C +ATOM 251 H2' DA A 8 0.905 2.289 -9.407 1.00 0.00 H +ATOM 252 H2'' DA A 8 1.607 3.287 -10.506 1.00 0.00 H +ATOM 253 O3' DA A 8 -0.341 3.993 -11.552 1.00 0.00 O +ATOM 254 HO3' DA A 8 -0.587 3.142 -11.880 1.00 0.00 H +TER 255 DA A 8 +ATOM 256 HO5' DA B 1 -6.860 -0.184 10.959 1.00 0.00 H +ATOM 257 O5' DA B 1 -6.915 0.430 11.687 1.00 0.00 O +ATOM 258 C5' DA B 1 -6.416 1.735 11.349 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.421 2.016 11.703 1.00 0.00 H +ATOM 260 H5'' DA B 1 -7.108 2.364 11.881 1.00 0.00 H +ATOM 261 C4' DA B 1 -6.604 2.192 9.871 1.00 0.00 C +ATOM 262 H4' DA B 1 -7.642 2.189 9.627 1.00 0.00 H +ATOM 263 O4' DA B 1 -5.922 1.298 8.943 1.00 0.00 O +ATOM 264 C1' DA B 1 -4.636 1.813 8.692 1.00 0.00 C +ATOM 265 H1' DA B 1 -3.970 1.196 9.275 1.00 0.00 H +ATOM 266 N9 DA B 1 -4.278 1.923 7.295 1.00 0.00 N +ATOM 267 C8 DA B 1 -4.401 3.020 6.504 1.00 0.00 C +ATOM 268 H8 DA B 1 -4.972 3.933 6.787 1.00 0.00 H +ATOM 269 N7 DA B 1 -4.110 2.812 5.243 1.00 0.00 N +ATOM 270 C5 DA B 1 -3.392 1.565 5.280 1.00 0.00 C +ATOM 271 C6 DA B 1 -2.690 0.718 4.369 1.00 0.00 C +ATOM 272 N6 DA B 1 -2.384 1.101 3.148 1.00 0.00 N +ATOM 273 H61 DA B 1 -1.808 0.448 2.610 1.00 0.00 H +ATOM 274 H62 DA B 1 -2.919 1.850 2.747 1.00 0.00 H +ATOM 275 N1 DA B 1 -2.303 -0.447 4.804 1.00 0.00 N +ATOM 276 C2 DA B 1 -2.543 -0.864 6.040 1.00 0.00 C +ATOM 277 H2 DA B 1 -2.184 -1.878 6.239 1.00 0.00 H +ATOM 278 N3 DA B 1 -3.154 -0.194 7.000 1.00 0.00 N +ATOM 279 C4 DA B 1 -3.610 0.982 6.534 1.00 0.00 C +ATOM 280 C3' DA B 1 -6.010 3.611 9.604 1.00 0.00 C +ATOM 281 H3' DA B 1 -6.338 3.991 8.663 1.00 0.00 H +ATOM 282 C2' DA B 1 -4.532 3.181 9.449 1.00 0.00 C +ATOM 283 H2' DA B 1 -3.992 3.965 8.881 1.00 0.00 H +ATOM 284 H2'' DA B 1 -4.041 3.091 10.384 1.00 0.00 H +ATOM 285 O3' DA B 1 -6.140 4.607 10.573 1.00 0.00 O +ATOM 286 P DA B 2 -7.633 5.208 10.917 1.00 0.00 P +ATOM 287 OP1 DA B 2 -7.619 5.802 12.222 1.00 0.00 O +ATOM 288 OP2 DA B 2 -8.679 4.221 10.478 1.00 0.00 O +ATOM 289 O5' DA B 2 -7.801 6.460 9.833 1.00 0.00 O +ATOM 290 C5' DA B 2 -7.736 6.244 8.389 1.00 0.00 C +ATOM 291 H5' DA B 2 -7.905 5.243 8.057 1.00 0.00 H +ATOM 292 H5'' DA B 2 -8.361 6.922 7.794 1.00 0.00 H +ATOM 293 C4' DA B 2 -6.316 6.675 7.981 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.482 6.303 8.523 1.00 0.00 H +ATOM 295 O4' DA B 2 -6.083 6.103 6.714 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.061 6.824 6.024 1.00 0.00 C +ATOM 297 H1' DA B 2 -4.119 6.516 6.505 1.00 0.00 H +ATOM 298 N9 DA B 2 -5.056 6.579 4.594 1.00 0.00 N +ATOM 299 C8 DA B 2 -5.713 5.533 3.937 1.00 0.00 C +ATOM 300 H8 DA B 2 -6.403 4.854 4.397 1.00 0.00 H +ATOM 301 N7 DA B 2 -5.424 5.445 2.676 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.526 6.504 2.458 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.743 6.937 1.364 1.00 0.00 C +ATOM 304 N6 DA B 2 -3.557 6.284 0.185 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.803 6.584 -0.489 1.00 0.00 H +ATOM 306 H62 DA B 2 -3.901 5.374 0.077 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.048 8.044 1.367 1.00 0.00 N +ATOM 308 C2 DA B 2 -2.985 8.698 2.571 1.00 0.00 C +ATOM 309 H2 DA B 2 -2.242 9.551 2.673 1.00 0.00 H +ATOM 310 N3 DA B 2 -3.573 8.377 3.744 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.260 7.221 3.625 1.00 0.00 C +ATOM 312 C3' DA B 2 -6.059 8.218 7.813 1.00 0.00 C +ATOM 313 H3' DA B 2 -6.949 8.792 7.766 1.00 0.00 H +ATOM 314 C2' DA B 2 -5.471 8.266 6.392 1.00 0.00 C +ATOM 315 H2' DA B 2 -6.201 8.760 5.738 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.614 8.939 6.276 1.00 0.00 H +ATOM 317 O3' DA B 2 -5.064 8.730 8.701 1.00 0.00 O +ATOM 318 P DA B 3 -4.629 10.288 8.740 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.264 10.592 10.126 1.00 0.00 O +ATOM 320 OP2 DA B 3 -5.673 11.066 8.106 1.00 0.00 O +ATOM 321 O5' DA B 3 -3.277 10.448 7.906 1.00 0.00 O +ATOM 322 C5' DA B 3 -2.331 9.442 7.825 1.00 0.00 C +ATOM 323 H5' DA B 3 -2.254 8.953 8.810 1.00 0.00 H +ATOM 324 H5'' DA B 3 -2.647 8.714 7.094 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.954 10.008 7.404 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.684 10.766 8.125 1.00 0.00 H +ATOM 327 O4' DA B 3 0.065 9.040 7.543 1.00 0.00 O +ATOM 328 C1' DA B 3 0.436 8.572 6.254 1.00 0.00 C +ATOM 329 H1' DA B 3 1.449 8.204 6.365 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.446 7.465 5.828 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.238 6.619 6.587 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.333 6.811 7.648 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.981 5.765 5.923 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.424 5.862 4.648 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.500 5.106 3.480 1.00 0.00 C +ATOM 336 N6 DA B 3 -2.283 4.091 3.255 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.257 3.682 2.305 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.755 3.679 4.088 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.752 5.338 2.454 1.00 0.00 N +ATOM 340 C2 DA B 3 0.098 6.321 2.460 1.00 0.00 C +ATOM 341 H2 DA B 3 0.728 6.476 1.572 1.00 0.00 H +ATOM 342 N3 DA B 3 0.305 7.161 3.515 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.419 6.821 4.602 1.00 0.00 C +ATOM 344 C3' DA B 3 -0.905 10.601 5.993 1.00 0.00 C +ATOM 345 H3' DA B 3 -1.746 10.357 5.461 1.00 0.00 H +ATOM 346 C2' DA B 3 0.278 9.776 5.425 1.00 0.00 C +ATOM 347 H2' DA B 3 0.182 9.500 4.364 1.00 0.00 H +ATOM 348 H2'' DA B 3 1.241 10.312 5.463 1.00 0.00 H +ATOM 349 O3' DA B 3 -0.677 12.035 6.001 1.00 0.00 O +ATOM 350 HO3' DA B 3 -1.215 12.531 6.635 1.00 0.00 H +TER 351 DA B 3 +ATOM 352 HO5' DC C 1 2.087 4.912 -0.140 1.00 0.00 H +ATOM 353 O5' DC C 1 2.645 5.670 0.033 1.00 0.00 O +ATOM 354 C5' DC C 1 3.921 5.167 0.353 1.00 0.00 C +ATOM 355 H5' DC C 1 3.894 4.934 1.412 1.00 0.00 H +ATOM 356 H5'' DC C 1 4.640 6.000 0.357 1.00 0.00 H +ATOM 357 C4' DC C 1 4.548 4.063 -0.495 1.00 0.00 C +ATOM 358 H4' DC C 1 5.620 4.014 -0.326 1.00 0.00 H +ATOM 359 O4' DC C 1 4.055 2.762 -0.227 1.00 0.00 O +ATOM 360 C1' DC C 1 3.664 2.206 -1.480 1.00 0.00 C +ATOM 361 H1' DC C 1 4.595 1.894 -1.925 1.00 0.00 H +ATOM 362 N1 DC C 1 2.740 1.028 -1.481 1.00 0.00 N +ATOM 363 C6 DC C 1 2.077 0.643 -0.327 1.00 0.00 C +ATOM 364 H6 DC C 1 2.208 1.305 0.579 1.00 0.00 H +ATOM 365 C5 DC C 1 1.326 -0.509 -0.338 1.00 0.00 C +ATOM 366 H5 DC C 1 0.820 -0.888 0.539 1.00 0.00 H +ATOM 367 C4 DC C 1 1.162 -1.142 -1.578 1.00 0.00 C +ATOM 368 N4 DC C 1 0.339 -2.148 -1.654 1.00 0.00 N +ATOM 369 H41 DC C 1 0.116 -2.454 -2.586 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.158 -2.438 -0.830 1.00 0.00 H +ATOM 371 N3 DC C 1 1.792 -0.757 -2.671 1.00 0.00 N +ATOM 372 C2 DC C 1 2.631 0.269 -2.644 1.00 0.00 C +ATOM 373 O2 DC C 1 3.297 0.482 -3.637 1.00 0.00 O +ATOM 374 C3' DC C 1 4.295 4.513 -1.920 1.00 0.00 C +ATOM 375 H3' DC C 1 3.822 5.502 -2.069 1.00 0.00 H +ATOM 376 C2' DC C 1 3.177 3.438 -2.269 1.00 0.00 C +ATOM 377 H2' DC C 1 2.234 3.860 -1.947 1.00 0.00 H +ATOM 378 H2'' DC C 1 3.136 3.155 -3.289 1.00 0.00 H +ATOM 379 O3' DC C 1 5.433 4.290 -2.712 1.00 0.00 O +ATOM 380 P DC C 2 6.417 5.444 -3.055 1.00 0.00 P +ATOM 381 OP1 DC C 2 7.754 4.941 -3.487 1.00 0.00 O +ATOM 382 OP2 DC C 2 6.398 6.417 -1.955 1.00 0.00 O +ATOM 383 O5' DC C 2 5.750 6.240 -4.211 1.00 0.00 O +ATOM 384 C5' DC C 2 5.219 7.542 -4.141 1.00 0.00 C +ATOM 385 H5' DC C 2 6.065 8.172 -3.978 1.00 0.00 H +ATOM 386 H5'' DC C 2 4.619 7.619 -3.248 1.00 0.00 H +ATOM 387 C4' DC C 2 4.590 8.032 -5.442 1.00 0.00 C +ATOM 388 H4' DC C 2 5.217 7.608 -6.220 1.00 0.00 H +ATOM 389 O4' DC C 2 3.265 7.489 -5.623 1.00 0.00 O +ATOM 390 C1' DC C 2 2.248 8.433 -5.366 1.00 0.00 C +ATOM 391 H1' DC C 2 1.581 8.459 -6.231 1.00 0.00 H +ATOM 392 N1 DC C 2 1.432 8.117 -4.133 1.00 0.00 N +ATOM 393 C6 DC C 2 1.580 6.929 -3.449 1.00 0.00 C +ATOM 394 H6 DC C 2 2.292 6.220 -3.776 1.00 0.00 H +ATOM 395 C5 DC C 2 0.632 6.573 -2.505 1.00 0.00 C +ATOM 396 H5 DC C 2 0.607 5.584 -2.001 1.00 0.00 H +ATOM 397 C4 DC C 2 -0.347 7.541 -2.193 1.00 0.00 C +ATOM 398 N4 DC C 2 -1.055 7.390 -1.136 1.00 0.00 N +ATOM 399 H41 DC C 2 -0.715 6.701 -0.500 1.00 0.00 H +ATOM 400 H42 DC C 2 -1.697 8.007 -0.818 1.00 0.00 H +ATOM 401 N3 DC C 2 -0.433 8.733 -2.835 1.00 0.00 N +ATOM 402 C2 DC C 2 0.439 9.049 -3.810 1.00 0.00 C +ATOM 403 O2 DC C 2 0.282 10.125 -4.401 1.00 0.00 O +ATOM 404 C3' DC C 2 4.439 9.547 -5.556 1.00 0.00 C +ATOM 405 H3' DC C 2 5.024 9.972 -4.839 1.00 0.00 H +ATOM 406 C2' DC C 2 3.005 9.781 -5.170 1.00 0.00 C +ATOM 407 H2' DC C 2 3.021 10.161 -4.143 1.00 0.00 H +ATOM 408 H2'' DC C 2 2.505 10.660 -5.612 1.00 0.00 H +ATOM 409 O3' DC C 2 4.675 10.047 -6.955 1.00 0.00 O +ATOM 410 P DC C 3 6.158 10.364 -7.558 1.00 0.00 P +ATOM 411 OP1 DC C 3 6.991 10.777 -6.400 1.00 0.00 O +ATOM 412 OP2 DC C 3 6.038 11.309 -8.742 1.00 0.00 O +ATOM 413 O5' DC C 3 6.706 9.001 -8.117 1.00 0.00 O +ATOM 414 C5' DC C 3 7.631 8.142 -7.387 1.00 0.00 C +ATOM 415 H5' DC C 3 8.571 8.683 -7.376 1.00 0.00 H +ATOM 416 H5'' DC C 3 7.306 8.137 -6.328 1.00 0.00 H +ATOM 417 C4' DC C 3 7.845 6.677 -7.857 1.00 0.00 C +ATOM 418 H4' DC C 3 8.822 6.370 -7.639 1.00 0.00 H +ATOM 419 O4' DC C 3 6.963 5.717 -7.268 1.00 0.00 O +ATOM 420 C1' DC C 3 6.771 4.688 -8.260 1.00 0.00 C +ATOM 421 H1' DC C 3 7.703 4.253 -8.482 1.00 0.00 H +ATOM 422 N1 DC C 3 5.732 3.710 -7.829 1.00 0.00 N +ATOM 423 C6 DC C 3 5.516 3.583 -6.454 1.00 0.00 C +ATOM 424 H6 DC C 3 5.899 4.287 -5.718 1.00 0.00 H +ATOM 425 C5 DC C 3 4.756 2.601 -5.967 1.00 0.00 C +ATOM 426 H5 DC C 3 4.635 2.604 -4.910 1.00 0.00 H +ATOM 427 C4 DC C 3 4.256 1.644 -6.850 1.00 0.00 C +ATOM 428 N4 DC C 3 3.585 0.632 -6.415 1.00 0.00 N +ATOM 429 H41 DC C 3 3.349 0.682 -5.421 1.00 0.00 H +ATOM 430 H42 DC C 3 3.111 0.034 -7.077 1.00 0.00 H +ATOM 431 N3 DC C 3 4.492 1.729 -8.176 1.00 0.00 N +ATOM 432 C2 DC C 3 5.218 2.752 -8.688 1.00 0.00 C +ATOM 433 O2 DC C 3 5.429 2.828 -9.929 1.00 0.00 O +ATOM 434 C3' DC C 3 7.760 6.499 -9.366 1.00 0.00 C +ATOM 435 H3' DC C 3 7.611 7.503 -9.838 1.00 0.00 H +ATOM 436 C2' DC C 3 6.556 5.597 -9.391 1.00 0.00 C +ATOM 437 H2' DC C 3 5.647 6.206 -9.273 1.00 0.00 H +ATOM 438 H2'' DC C 3 6.361 5.081 -10.331 1.00 0.00 H +ATOM 439 O3' DC C 3 8.814 5.877 -10.039 1.00 0.00 O +ATOM 440 HO3' DC C 3 9.275 5.345 -9.356 1.00 0.00 H +TER 441 DC C 3 +ATOM 442 HO5' DG D 1 -0.620 -5.780 8.070 1.00 0.00 H +ATOM 443 O5' DG D 1 0.197 -5.528 8.530 1.00 0.00 O +ATOM 444 C5' DG D 1 0.441 -4.227 8.159 1.00 0.00 C +ATOM 445 H5' DG D 1 1.035 -3.796 8.899 1.00 0.00 H +ATOM 446 H5'' DG D 1 -0.464 -3.786 8.301 1.00 0.00 H +ATOM 447 C4' DG D 1 1.117 -3.952 6.827 1.00 0.00 C +ATOM 448 H4' DG D 1 2.156 -3.715 7.014 1.00 0.00 H +ATOM 449 O4' DG D 1 1.161 -5.023 5.865 1.00 0.00 O +ATOM 450 C1' DG D 1 0.181 -4.899 4.835 1.00 0.00 C +ATOM 451 H1' DG D 1 0.803 -4.633 3.919 1.00 0.00 H +ATOM 452 N9 DG D 1 -0.550 -6.184 4.608 1.00 0.00 N +ATOM 453 C8 DG D 1 -1.091 -6.993 5.580 1.00 0.00 C +ATOM 454 H8 DG D 1 -1.092 -6.768 6.660 1.00 0.00 H +ATOM 455 N7 DG D 1 -1.500 -8.176 5.145 1.00 0.00 N +ATOM 456 C5 DG D 1 -1.151 -8.116 3.767 1.00 0.00 C +ATOM 457 C6 DG D 1 -1.136 -9.102 2.733 1.00 0.00 C +ATOM 458 O6 DG D 1 -1.489 -10.272 2.702 1.00 0.00 O +ATOM 459 N1 DG D 1 -0.708 -8.683 1.466 1.00 0.00 N +ATOM 460 H1 DG D 1 -0.856 -9.319 0.724 1.00 0.00 H +ATOM 461 C2 DG D 1 -0.264 -7.432 1.268 1.00 0.00 C +ATOM 462 N2 DG D 1 0.128 -7.156 0.069 1.00 0.00 N +ATOM 463 H21 DG D 1 0.405 -6.201 -0.095 1.00 0.00 H +ATOM 464 H22 DG D 1 0.058 -7.914 -0.648 1.00 0.00 H +ATOM 465 N3 DG D 1 -0.342 -6.443 2.141 1.00 0.00 N +ATOM 466 C4 DG D 1 -0.729 -6.861 3.394 1.00 0.00 C +ATOM 467 C3' DG D 1 0.482 -2.859 5.961 1.00 0.00 C +ATOM 468 H3' DG D 1 0.048 -2.030 6.547 1.00 0.00 H +ATOM 469 C2' DG D 1 -0.613 -3.710 5.226 1.00 0.00 C +ATOM 470 H2' DG D 1 -1.368 -3.929 5.940 1.00 0.00 H +ATOM 471 H2'' DG D 1 -0.964 -3.277 4.319 1.00 0.00 H +ATOM 472 O3' DG D 1 1.374 -2.357 4.974 1.00 0.00 O +ATOM 473 P DG D 2 2.453 -1.251 5.189 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.058 -1.094 3.866 1.00 0.00 O +ATOM 475 OP2 DG D 2 3.329 -1.762 6.329 1.00 0.00 O +ATOM 476 O5' DG D 2 1.746 0.077 5.741 1.00 0.00 O +ATOM 477 C5' DG D 2 1.365 1.138 4.922 1.00 0.00 C +ATOM 478 H5' DG D 2 0.564 0.863 4.283 1.00 0.00 H +ATOM 479 H5'' DG D 2 2.210 1.435 4.298 1.00 0.00 H +ATOM 480 C4' DG D 2 0.743 2.391 5.664 1.00 0.00 C +ATOM 481 H4' DG D 2 0.389 2.960 4.834 1.00 0.00 H +ATOM 482 O4' DG D 2 -0.357 2.124 6.483 1.00 0.00 O +ATOM 483 C1' DG D 2 -0.071 2.293 7.877 1.00 0.00 C +ATOM 484 H1' DG D 2 -0.882 2.761 8.358 1.00 0.00 H +ATOM 485 N9 DG D 2 0.288 0.994 8.508 1.00 0.00 N +ATOM 486 C8 DG D 2 -0.500 -0.041 9.043 1.00 0.00 C +ATOM 487 H8 DG D 2 -1.582 -0.085 8.937 1.00 0.00 H +ATOM 488 N7 DG D 2 0.090 -1.041 9.658 1.00 0.00 N +ATOM 489 C5 DG D 2 1.437 -0.714 9.455 1.00 0.00 C +ATOM 490 C6 DG D 2 2.634 -1.396 9.932 1.00 0.00 C +ATOM 491 O6 DG D 2 2.667 -2.345 10.721 1.00 0.00 O +ATOM 492 N1 DG D 2 3.741 -0.858 9.376 1.00 0.00 N +ATOM 493 H1 DG D 2 4.528 -1.423 9.245 1.00 0.00 H +ATOM 494 C2 DG D 2 3.732 0.299 8.708 1.00 0.00 C +ATOM 495 N2 DG D 2 4.797 0.530 8.042 1.00 0.00 N +ATOM 496 H21 DG D 2 5.442 -0.243 7.849 1.00 0.00 H +ATOM 497 H22 DG D 2 4.737 1.332 7.379 1.00 0.00 H +ATOM 498 N3 DG D 2 2.740 1.108 8.555 1.00 0.00 N +ATOM 499 C4 DG D 2 1.561 0.520 8.844 1.00 0.00 C +ATOM 500 C3' DG D 2 1.714 3.284 6.522 1.00 0.00 C +ATOM 501 H3' DG D 2 2.663 2.759 6.570 1.00 0.00 H +ATOM 502 C2' DG D 2 1.003 3.374 7.868 1.00 0.00 C +ATOM 503 H2' DG D 2 1.629 3.465 8.752 1.00 0.00 H +ATOM 504 H2'' DG D 2 0.460 4.268 7.845 1.00 0.00 H +ATOM 505 O3' DG D 2 1.936 4.639 6.121 1.00 0.00 O +ATOM 506 P DG D 3 2.933 5.540 6.945 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.140 4.790 7.305 1.00 0.00 O +ATOM 508 OP2 DG D 3 2.154 6.319 7.955 1.00 0.00 O +ATOM 509 O5' DG D 3 3.408 6.573 5.845 1.00 0.00 O +ATOM 510 C5' DG D 3 3.976 6.167 4.542 1.00 0.00 C +ATOM 511 H5' DG D 3 3.892 5.103 4.433 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.316 6.657 3.785 1.00 0.00 H +ATOM 513 C4' DG D 3 5.447 6.517 4.515 1.00 0.00 C +ATOM 514 H4' DG D 3 5.584 7.555 4.756 1.00 0.00 H +ATOM 515 O4' DG D 3 6.176 5.545 5.319 1.00 0.00 O +ATOM 516 C1' DG D 3 7.017 4.739 4.471 1.00 0.00 C +ATOM 517 H1' DG D 3 8.042 5.195 4.447 1.00 0.00 H +ATOM 518 N9 DG D 3 7.088 3.346 5.045 1.00 0.00 N +ATOM 519 C8 DG D 3 7.910 3.015 6.058 1.00 0.00 C +ATOM 520 H8 DG D 3 8.447 3.784 6.552 1.00 0.00 H +ATOM 521 N7 DG D 3 7.923 1.738 6.383 1.00 0.00 N +ATOM 522 C5 DG D 3 7.029 1.153 5.473 1.00 0.00 C +ATOM 523 C6 DG D 3 6.521 -0.243 5.246 1.00 0.00 C +ATOM 524 O6 DG D 3 6.794 -1.238 5.963 1.00 0.00 O +ATOM 525 N1 DG D 3 5.626 -0.281 4.179 1.00 0.00 N +ATOM 526 H1 DG D 3 5.168 -1.201 4.125 1.00 0.00 H +ATOM 527 C2 DG D 3 5.270 0.736 3.386 1.00 0.00 C +ATOM 528 N2 DG D 3 4.440 0.552 2.421 1.00 0.00 N +ATOM 529 H21 DG D 3 3.875 -0.322 2.537 1.00 0.00 H +ATOM 530 H22 DG D 3 4.096 1.329 1.846 1.00 0.00 H +ATOM 531 N3 DG D 3 5.699 1.958 3.593 1.00 0.00 N +ATOM 532 C4 DG D 3 6.576 2.142 4.620 1.00 0.00 C +ATOM 533 C3' DG D 3 5.991 6.397 3.070 1.00 0.00 C +ATOM 534 H3' DG D 3 5.225 6.669 2.368 1.00 0.00 H +ATOM 535 C2' DG D 3 6.330 4.884 3.080 1.00 0.00 C +ATOM 536 H2' DG D 3 5.453 4.155 3.083 1.00 0.00 H +ATOM 537 H2'' DG D 3 6.986 4.633 2.261 1.00 0.00 H +ATOM 538 O3' DG D 3 7.199 7.151 2.729 1.00 0.00 O +ATOM 539 HO3' DG D 3 7.320 6.983 1.794 1.00 0.00 H +TER 540 DG D 3 +ATOM 541 HO5' DT E 1 0.030 -8.987 -0.997 1.00 0.00 H +ATOM 542 O5' DT E 1 -0.151 -9.532 -1.804 1.00 0.00 O +ATOM 543 C5' DT E 1 -0.563 -8.608 -2.783 1.00 0.00 C +ATOM 544 H5' DT E 1 0.326 -7.903 -2.810 1.00 0.00 H +ATOM 545 H5'' DT E 1 -1.488 -7.964 -2.574 1.00 0.00 H +ATOM 546 C4' DT E 1 -0.800 -9.139 -4.203 1.00 0.00 C +ATOM 547 H4' DT E 1 -1.235 -10.120 -4.093 1.00 0.00 H +ATOM 548 O4' DT E 1 -1.691 -8.326 -4.969 1.00 0.00 O +ATOM 549 C1' DT E 1 -1.383 -8.357 -6.264 1.00 0.00 C +ATOM 550 H1' DT E 1 -1.794 -9.332 -6.693 1.00 0.00 H +ATOM 551 N1 DT E 1 -2.020 -7.377 -7.164 1.00 0.00 N +ATOM 552 C6 DT E 1 -1.428 -6.242 -7.630 1.00 0.00 C +ATOM 553 H6 DT E 1 -0.616 -5.865 -7.008 1.00 0.00 H +ATOM 554 C5 DT E 1 -1.933 -5.514 -8.662 1.00 0.00 C +ATOM 555 C7 DT E 1 -1.353 -4.179 -9.001 1.00 0.00 C +ATOM 556 H71 DT E 1 -0.738 -4.271 -9.869 1.00 0.00 H +ATOM 557 H72 DT E 1 -2.099 -3.421 -9.272 1.00 0.00 H +ATOM 558 H73 DT E 1 -0.736 -3.831 -8.175 1.00 0.00 H +ATOM 559 C4 DT E 1 -3.248 -5.846 -9.220 1.00 0.00 C +ATOM 560 O4 DT E 1 -3.823 -5.265 -10.157 1.00 0.00 O +ATOM 561 N3 DT E 1 -3.876 -6.927 -8.587 1.00 0.00 N +ATOM 562 H3 DT E 1 -4.792 -7.245 -8.793 1.00 0.00 H +ATOM 563 C2 DT E 1 -3.216 -7.765 -7.639 1.00 0.00 C +ATOM 564 O2 DT E 1 -3.809 -8.857 -7.487 1.00 0.00 O +ATOM 565 C3' DT E 1 0.473 -9.255 -4.975 1.00 0.00 C +ATOM 566 H3' DT E 1 1.390 -9.104 -4.298 1.00 0.00 H +ATOM 567 C2' DT E 1 0.160 -8.284 -6.133 1.00 0.00 C +ATOM 568 H2' DT E 1 0.461 -7.258 -5.787 1.00 0.00 H +ATOM 569 H2'' DT E 1 0.627 -8.725 -7.014 1.00 0.00 H +ATOM 570 O3' DT E 1 0.416 -10.538 -5.617 1.00 0.00 O +ATOM 571 P DT E 2 1.759 -11.453 -6.006 1.00 0.00 P +ATOM 572 OP1 DT E 2 1.225 -12.674 -6.607 1.00 0.00 O +ATOM 573 OP2 DT E 2 2.746 -11.628 -4.912 1.00 0.00 O +ATOM 574 O5' DT E 2 2.485 -10.547 -7.162 1.00 0.00 O +ATOM 575 C5' DT E 2 3.572 -9.610 -6.972 1.00 0.00 C +ATOM 576 H5' DT E 2 3.499 -9.187 -5.993 1.00 0.00 H +ATOM 577 H5'' DT E 2 4.509 -10.228 -7.091 1.00 0.00 H +ATOM 578 C4' DT E 2 3.727 -8.536 -8.108 1.00 0.00 C +ATOM 579 H4' DT E 2 3.616 -9.066 -9.100 1.00 0.00 H +ATOM 580 O4' DT E 2 2.721 -7.556 -7.991 1.00 0.00 O +ATOM 581 C1' DT E 2 3.215 -6.314 -8.475 1.00 0.00 C +ATOM 582 H1' DT E 2 3.395 -6.390 -9.482 1.00 0.00 H +ATOM 583 N1 DT E 2 2.451 -5.071 -8.215 1.00 0.00 N +ATOM 584 C6 DT E 2 2.278 -4.510 -7.017 1.00 0.00 C +ATOM 585 H6 DT E 2 2.332 -5.102 -6.076 1.00 0.00 H +ATOM 586 C5 DT E 2 2.082 -3.191 -6.888 1.00 0.00 C +ATOM 587 C7 DT E 2 1.958 -2.685 -5.448 1.00 0.00 C +ATOM 588 H71 DT E 2 2.934 -2.307 -5.134 1.00 0.00 H +ATOM 589 H72 DT E 2 1.260 -1.854 -5.469 1.00 0.00 H +ATOM 590 H73 DT E 2 1.637 -3.462 -4.763 1.00 0.00 H +ATOM 591 C4 DT E 2 2.045 -2.257 -7.988 1.00 0.00 C +ATOM 592 O4 DT E 2 2.204 -1.032 -8.090 1.00 0.00 O +ATOM 593 N3 DT E 2 1.953 -2.880 -9.150 1.00 0.00 N +ATOM 594 H3 DT E 2 1.610 -2.197 -9.895 1.00 0.00 H +ATOM 595 C2 DT E 2 2.198 -4.248 -9.325 1.00 0.00 C +ATOM 596 O2 DT E 2 2.057 -4.791 -10.458 1.00 0.00 O +ATOM 597 C3' DT E 2 4.970 -7.740 -8.044 1.00 0.00 C +ATOM 598 H3' DT E 2 5.554 -8.120 -7.195 1.00 0.00 H +ATOM 599 C2' DT E 2 4.517 -6.287 -7.747 1.00 0.00 C +ATOM 600 H2' DT E 2 4.317 -6.314 -6.633 1.00 0.00 H +ATOM 601 H2'' DT E 2 5.188 -5.507 -8.028 1.00 0.00 H +ATOM 602 O3' DT E 2 5.628 -7.788 -9.405 1.00 0.00 O +ATOM 603 P DT E 3 7.229 -7.661 -9.627 1.00 0.00 P +ATOM 604 OP1 DT E 3 7.423 -7.964 -11.077 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.913 -8.539 -8.654 1.00 0.00 O +ATOM 606 O5' DT E 3 7.473 -6.090 -9.468 1.00 0.00 O +ATOM 607 C5' DT E 3 7.800 -5.461 -8.156 1.00 0.00 C +ATOM 608 H5' DT E 3 7.296 -6.107 -7.385 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.894 -5.543 -7.941 1.00 0.00 H +ATOM 610 C4' DT E 3 7.257 -3.981 -8.082 1.00 0.00 C +ATOM 611 H4' DT E 3 6.433 -3.942 -8.805 1.00 0.00 H +ATOM 612 O4' DT E 3 6.746 -3.735 -6.754 1.00 0.00 O +ATOM 613 C1' DT E 3 6.721 -2.369 -6.549 1.00 0.00 C +ATOM 614 H1' DT E 3 5.648 -2.022 -6.576 1.00 0.00 H +ATOM 615 N1 DT E 3 7.279 -2.064 -5.215 1.00 0.00 N +ATOM 616 C6 DT E 3 6.650 -1.221 -4.370 1.00 0.00 C +ATOM 617 H6 DT E 3 5.691 -0.802 -4.690 1.00 0.00 H +ATOM 618 C5 DT E 3 7.128 -0.797 -3.188 1.00 0.00 C +ATOM 619 C7 DT E 3 6.406 0.312 -2.481 1.00 0.00 C +ATOM 620 H71 DT E 3 5.847 0.924 -3.221 1.00 0.00 H +ATOM 621 H72 DT E 3 6.986 1.065 -1.953 1.00 0.00 H +ATOM 622 H73 DT E 3 5.672 -0.105 -1.797 1.00 0.00 H +ATOM 623 C4 DT E 3 8.468 -1.262 -2.755 1.00 0.00 C +ATOM 624 O4 DT E 3 9.061 -0.940 -1.765 1.00 0.00 O +ATOM 625 N3 DT E 3 8.944 -2.276 -3.533 1.00 0.00 N +ATOM 626 H3 DT E 3 9.720 -2.792 -3.184 1.00 0.00 H +ATOM 627 C2 DT E 3 8.530 -2.559 -4.845 1.00 0.00 C +ATOM 628 O2 DT E 3 9.366 -3.042 -5.575 1.00 0.00 O +ATOM 629 C3' DT E 3 8.149 -2.790 -8.475 1.00 0.00 C +ATOM 630 H3' DT E 3 9.118 -2.979 -7.993 1.00 0.00 H +ATOM 631 C2' DT E 3 7.404 -1.676 -7.720 1.00 0.00 C +ATOM 632 H2' DT E 3 8.066 -0.918 -7.416 1.00 0.00 H +ATOM 633 H2'' DT E 3 6.574 -1.388 -8.342 1.00 0.00 H +ATOM 634 O3' DT E 3 8.329 -2.568 -9.857 1.00 0.00 O +ATOM 635 HO3' DT E 3 7.479 -2.736 -10.265 1.00 0.00 H +TER 636 DT E 3 +HETATM 637 HO5' DAN F 1 7.946 -5.692 3.531 1.00 0.00 H +HETATM 638 O5' DAN F 1 8.478 -5.089 4.062 1.00 0.00 O +HETATM 639 C5' DAN F 1 7.563 -4.098 4.536 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.706 -3.182 3.958 1.00 0.00 H +HETATM 641 H5'' DAN F 1 7.832 -3.685 5.455 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.043 -4.272 4.568 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.702 -3.610 5.395 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.443 -3.772 3.383 1.00 0.00 O +HETATM 645 C1' DAN F 1 4.073 -4.207 3.487 1.00 0.00 C +HETATM 646 H1' DAN F 1 3.553 -3.470 4.112 1.00 0.00 H +HETATM 647 N9 DAN F 1 3.470 -4.214 2.119 1.00 0.00 N +HETATM 648 C8 DAN F 1 2.592 -3.261 1.612 1.00 0.00 C +HETATM 649 H8 DAN F 1 2.203 -2.395 2.158 1.00 0.00 H +HETATM 650 N7 DAN F 1 2.279 -3.445 0.351 1.00 0.00 N +HETATM 651 C5 DAN F 1 3.029 -4.557 -0.027 1.00 0.00 C +HETATM 652 C6 DAN F 1 3.121 -5.330 -1.198 1.00 0.00 C +HETATM 653 N6 DAN F 1 2.416 -5.056 -2.293 1.00 0.00 N +HETATM 654 H61 DAN F 1 2.282 -5.725 -3.075 1.00 0.00 H +HETATM 655 H62 DAN F 1 1.981 -4.108 -2.330 1.00 0.00 H +HETATM 656 N1 DAN F 1 3.879 -6.405 -1.240 1.00 0.00 N +HETATM 657 C2 DAN F 1 4.574 -6.730 -0.068 1.00 0.00 C +HETATM 658 H2 DAN F 1 5.122 -7.655 -0.053 1.00 0.00 H +HETATM 659 N3 DAN F 1 4.598 -6.107 1.112 1.00 0.00 N +HETATM 660 C4 DAN F 1 3.722 -5.011 1.049 1.00 0.00 C +HETATM 661 C3' DAN F 1 5.564 -5.692 4.869 1.00 0.00 C +HETATM 662 H3' DAN F 1 6.106 -6.428 4.251 1.00 0.00 H +HETATM 663 C2' DAN F 1 4.106 -5.539 4.260 1.00 0.00 C +HETATM 664 H2' DAN F 1 3.945 -6.445 3.633 1.00 0.00 H +HETATM 665 H2'' DAN F 1 3.457 -5.538 5.070 1.00 0.00 H +HETATM 666 O3' DAN F 1 5.633 -5.979 6.252 1.00 0.00 O +HETATM 667 HO3' DAN F 1 5.532 -6.934 6.383 1.00 0.00 H +TER 668 DAN F 1 +HETATM 669 HO5' DCN G 1 14.094 10.170 2.207 1.00 0.00 H +HETATM 670 O5' DCN G 1 14.635 9.468 1.916 1.00 0.00 O +HETATM 671 C5' DCN G 1 13.592 8.576 1.425 1.00 0.00 C +HETATM 672 H5' DCN G 1 14.002 7.541 1.156 1.00 0.00 H +HETATM 673 H5'' DCN G 1 13.259 9.047 0.558 1.00 0.00 H +HETATM 674 C4' DCN G 1 12.255 8.360 2.198 1.00 0.00 C +HETATM 675 H4' DCN G 1 11.985 9.404 2.547 1.00 0.00 H +HETATM 676 O4' DCN G 1 11.230 7.989 1.274 1.00 0.00 O +HETATM 677 C1' DCN G 1 10.310 7.016 1.918 1.00 0.00 C +HETATM 678 H1' DCN G 1 9.351 7.414 2.047 1.00 0.00 H +HETATM 679 N1 DCN G 1 10.143 5.794 1.088 1.00 0.00 N +HETATM 680 C6 DCN G 1 8.968 5.633 0.424 1.00 0.00 C +HETATM 681 H6 DCN G 1 8.286 6.404 0.377 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.604 4.466 -0.159 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.634 4.343 -0.642 1.00 0.00 H +HETATM 684 C4 DCN G 1 9.595 3.449 -0.113 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.180 2.218 -0.455 1.00 0.00 N +HETATM 686 H41 DCN G 1 9.880 1.444 -0.494 1.00 0.00 H +HETATM 687 H42 DCN G 1 8.168 2.097 -0.654 1.00 0.00 H +HETATM 688 N3 DCN G 1 10.841 3.673 0.311 1.00 0.00 N +HETATM 689 C2 DCN G 1 11.150 4.893 0.879 1.00 0.00 C +HETATM 690 O2 DCN G 1 12.311 5.002 1.260 1.00 0.00 O +HETATM 691 C3' DCN G 1 12.278 7.416 3.406 1.00 0.00 C +HETATM 692 H3' DCN G 1 13.171 6.663 3.309 1.00 0.00 H +HETATM 693 C2' DCN G 1 10.868 6.836 3.353 1.00 0.00 C +HETATM 694 H2' DCN G 1 10.851 5.821 3.572 1.00 0.00 H +HETATM 695 H2'' DCN G 1 10.173 7.394 3.977 1.00 0.00 H +HETATM 696 O3' DCN G 1 12.526 8.064 4.696 1.00 0.00 O +HETATM 697 HO3' DCN G 1 11.836 8.713 4.765 1.00 0.00 H +TER 698 DCN G 1 +HETATM 699 HO5' DGN H 1 9.905 2.549 13.991 1.00 0.00 H +HETATM 700 O5' DGN H 1 10.235 1.664 13.782 1.00 0.00 O +HETATM 701 C5' DGN H 1 9.937 1.384 12.409 1.00 0.00 C +HETATM 702 H5' DGN H 1 10.051 0.301 12.311 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.654 1.835 11.643 1.00 0.00 H +HETATM 704 C4' DGN H 1 8.502 1.695 11.925 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.236 2.753 12.209 1.00 0.00 H +HETATM 706 O4' DGN H 1 8.406 1.669 10.468 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.424 0.705 10.052 1.00 0.00 C +HETATM 708 H1' DGN H 1 6.857 1.155 9.207 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.098 -0.631 9.660 1.00 0.00 N +HETATM 710 C8 DGN H 1 9.448 -0.854 9.778 1.00 0.00 C +HETATM 711 H8 DGN H 1 10.061 -0.089 10.144 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.765 -2.116 9.647 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.539 -2.703 9.203 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.230 -4.072 8.843 1.00 0.00 C +HETATM 715 O6 DGN H 1 8.984 -5.019 8.945 1.00 0.00 O +HETATM 716 N1 DGN H 1 6.992 -4.216 8.278 1.00 0.00 N +HETATM 717 H1 DGN H 1 6.731 -5.079 7.759 1.00 0.00 H +HETATM 718 C2 DGN H 1 6.089 -3.210 8.331 1.00 0.00 C +HETATM 719 N2 DGN H 1 4.894 -3.547 7.927 1.00 0.00 N +HETATM 720 H21 DGN H 1 4.756 -4.491 7.461 1.00 0.00 H +HETATM 721 H22 DGN H 1 4.273 -2.794 7.568 1.00 0.00 H +HETATM 722 N3 DGN H 1 6.242 -2.053 8.851 1.00 0.00 N +HETATM 723 C4 DGN H 1 7.547 -1.775 9.158 1.00 0.00 C +HETATM 724 C3' DGN H 1 7.397 0.816 12.441 1.00 0.00 C +HETATM 725 H3' DGN H 1 7.795 -0.204 12.642 1.00 0.00 H +HETATM 726 C2' DGN H 1 6.473 0.709 11.212 1.00 0.00 C +HETATM 727 H2' DGN H 1 5.881 -0.251 11.278 1.00 0.00 H +HETATM 728 H2'' DGN H 1 5.798 1.561 11.152 1.00 0.00 H +HETATM 729 O3' DGN H 1 6.740 1.317 13.526 1.00 0.00 O +HETATM 730 HO3' DGN H 1 6.480 2.259 13.381 1.00 0.00 H +TER 731 DGN H 1 +HETATM 732 HO5' DTN I 1 13.204 -6.252 1.284 1.00 0.00 H +HETATM 733 O5' DTN I 1 13.006 -6.921 0.578 1.00 0.00 O +HETATM 734 C5' DTN I 1 11.900 -6.414 -0.222 1.00 0.00 C +HETATM 735 H5' DTN I 1 11.812 -7.025 -1.140 1.00 0.00 H +HETATM 736 H5'' DTN I 1 12.101 -5.343 -0.455 1.00 0.00 H +HETATM 737 C4' DTN I 1 10.543 -6.423 0.463 1.00 0.00 C +HETATM 738 H4' DTN I 1 10.814 -6.409 1.505 1.00 0.00 H +HETATM 739 O4' DTN I 1 9.761 -5.295 0.001 1.00 0.00 O +HETATM 740 C1' DTN I 1 8.514 -5.530 0.623 1.00 0.00 C +HETATM 741 H1' DTN I 1 8.605 -5.073 1.654 1.00 0.00 H +HETATM 742 N1 DTN I 1 7.496 -4.809 -0.104 1.00 0.00 N +HETATM 743 C6 DTN I 1 6.952 -3.702 0.475 1.00 0.00 C +HETATM 744 H6 DTN I 1 7.069 -3.667 1.483 1.00 0.00 H +HETATM 745 C5 DTN I 1 6.089 -2.862 -0.176 1.00 0.00 C +HETATM 746 C7 DTN I 1 5.306 -1.827 0.618 1.00 0.00 C +HETATM 747 H71 DTN I 1 5.148 -2.179 1.677 1.00 0.00 H +HETATM 748 H72 DTN I 1 5.885 -0.923 0.678 1.00 0.00 H +HETATM 749 H73 DTN I 1 4.379 -1.515 0.103 1.00 0.00 H +HETATM 750 C4 DTN I 1 5.718 -3.211 -1.554 1.00 0.00 C +HETATM 751 O4 DTN I 1 5.017 -2.614 -2.288 1.00 0.00 O +HETATM 752 N3 DTN I 1 6.440 -4.239 -2.124 1.00 0.00 N +HETATM 753 H3 DTN I 1 6.128 -4.484 -3.042 1.00 0.00 H +HETATM 754 C2 DTN I 1 7.294 -5.063 -1.469 1.00 0.00 C +HETATM 755 O2 DTN I 1 7.816 -5.916 -2.157 1.00 0.00 O +HETATM 756 C3' DTN I 1 9.591 -7.663 0.284 1.00 0.00 C +HETATM 757 H3' DTN I 1 9.462 -7.903 -0.808 1.00 0.00 H +HETATM 758 C2' DTN I 1 8.265 -7.053 0.811 1.00 0.00 C +HETATM 759 H2' DTN I 1 7.456 -7.415 0.277 1.00 0.00 H +HETATM 760 H2'' DTN I 1 8.118 -7.259 1.897 1.00 0.00 H +HETATM 761 O3' DTN I 1 9.903 -8.968 0.904 1.00 0.00 O +HETATM 762 HO3' DTN I 1 9.315 -9.692 0.548 1.00 0.00 H +TER 763 DTN I 1 +ENDMDL +MODEL 5 +ATOM 1 HO5' DA A 1 -9.703 -10.857 3.818 1.00 0.00 H +ATOM 2 O5' DA A 1 -10.250 -10.725 4.610 1.00 0.00 O +ATOM 3 C5' DA A 1 -10.687 -9.356 4.620 1.00 0.00 C +ATOM 4 H5' DA A 1 -10.003 -8.896 5.406 1.00 0.00 H +ATOM 5 H5'' DA A 1 -11.775 -9.359 4.889 1.00 0.00 H +ATOM 6 C4' DA A 1 -10.602 -8.614 3.307 1.00 0.00 C +ATOM 7 H4' DA A 1 -11.352 -7.797 3.243 1.00 0.00 H +ATOM 8 O4' DA A 1 -9.348 -7.941 3.147 1.00 0.00 O +ATOM 9 C1' DA A 1 -9.014 -7.532 1.854 1.00 0.00 C +ATOM 10 H1' DA A 1 -9.320 -6.527 1.645 1.00 0.00 H +ATOM 11 N9 DA A 1 -7.507 -7.595 1.709 1.00 0.00 N +ATOM 12 C8 DA A 1 -6.668 -6.929 2.515 1.00 0.00 C +ATOM 13 H8 DA A 1 -7.004 -6.454 3.331 1.00 0.00 H +ATOM 14 N7 DA A 1 -5.433 -6.895 2.130 1.00 0.00 N +ATOM 15 C5 DA A 1 -5.516 -7.566 0.908 1.00 0.00 C +ATOM 16 C6 DA A 1 -4.561 -7.837 -0.024 1.00 0.00 C +ATOM 17 N6 DA A 1 -3.308 -7.448 -0.003 1.00 0.00 N +ATOM 18 H61 DA A 1 -2.837 -7.565 -0.834 1.00 0.00 H +ATOM 19 H62 DA A 1 -3.165 -6.593 0.580 1.00 0.00 H +ATOM 20 N1 DA A 1 -4.850 -8.468 -1.120 1.00 0.00 N +ATOM 21 C2 DA A 1 -6.115 -8.815 -1.309 1.00 0.00 C +ATOM 22 H2 DA A 1 -6.385 -9.168 -2.266 1.00 0.00 H +ATOM 23 N3 DA A 1 -7.187 -8.633 -0.556 1.00 0.00 N +ATOM 24 C4 DA A 1 -6.818 -7.979 0.613 1.00 0.00 C +ATOM 25 C3' DA A 1 -10.607 -9.490 2.038 1.00 0.00 C +ATOM 26 H3' DA A 1 -9.959 -10.401 2.113 1.00 0.00 H +ATOM 27 C2' DA A 1 -9.920 -8.480 1.065 1.00 0.00 C +ATOM 28 H2' DA A 1 -9.373 -9.110 0.414 1.00 0.00 H +ATOM 29 H2'' DA A 1 -10.687 -7.912 0.491 1.00 0.00 H +ATOM 30 O3' DA A 1 -11.911 -9.872 1.464 1.00 0.00 O +ATOM 31 P DA A 2 -13.396 -8.993 1.618 1.00 0.00 P +ATOM 32 OP1 DA A 2 -13.565 -8.445 2.979 1.00 0.00 O +ATOM 33 OP2 DA A 2 -14.384 -9.937 1.055 1.00 0.00 O +ATOM 34 O5' DA A 2 -13.273 -7.803 0.558 1.00 0.00 O +ATOM 35 C5' DA A 2 -12.887 -6.478 0.824 1.00 0.00 C +ATOM 36 H5' DA A 2 -11.793 -6.456 0.936 1.00 0.00 H +ATOM 37 H5'' DA A 2 -13.369 -6.225 1.812 1.00 0.00 H +ATOM 38 C4' DA A 2 -13.242 -5.437 -0.176 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.167 -5.759 -0.745 1.00 0.00 H +ATOM 40 O4' DA A 2 -13.495 -4.208 0.461 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.355 -3.208 -0.499 1.00 0.00 C +ATOM 42 H1' DA A 2 -14.332 -3.070 -0.993 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.034 -1.905 0.103 1.00 0.00 N +ATOM 44 C8 DA A 2 -12.096 -1.601 1.090 1.00 0.00 C +ATOM 45 H8 DA A 2 -11.589 -2.368 1.680 1.00 0.00 H +ATOM 46 N7 DA A 2 -11.886 -0.352 1.278 1.00 0.00 N +ATOM 47 C5 DA A 2 -12.514 0.261 0.166 1.00 0.00 C +ATOM 48 C6 DA A 2 -12.635 1.601 -0.314 1.00 0.00 C +ATOM 49 N6 DA A 2 -11.902 2.609 0.058 1.00 0.00 N +ATOM 50 H61 DA A 2 -11.705 3.252 -0.714 1.00 0.00 H +ATOM 51 H62 DA A 2 -11.091 2.324 0.525 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.600 1.900 -1.147 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.318 0.930 -1.619 1.00 0.00 C +ATOM 54 H2 DA A 2 -15.150 1.180 -2.198 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.318 -0.364 -1.418 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.353 -0.641 -0.460 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.241 -5.262 -1.220 1.00 0.00 C +ATOM 58 H3' DA A 2 -11.250 -5.455 -0.784 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.328 -3.761 -1.490 1.00 0.00 C +ATOM 60 H2' DA A 2 -11.388 -3.296 -1.340 1.00 0.00 H +ATOM 61 H2'' DA A 2 -12.690 -3.556 -2.504 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.642 -6.136 -2.265 1.00 0.00 O +ATOM 63 P DA A 3 -11.824 -6.269 -3.651 1.00 0.00 P +ATOM 64 OP1 DA A 3 -12.016 -5.116 -4.462 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.189 -7.539 -4.271 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.260 -6.380 -3.305 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.405 -5.249 -3.102 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.781 -5.136 -3.974 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.913 -4.253 -2.961 1.00 0.00 H +ATOM 70 C4' DA A 3 -8.337 -5.487 -1.990 1.00 0.00 C +ATOM 71 H4' DA A 3 -8.762 -6.132 -1.233 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.173 -5.994 -2.607 1.00 0.00 O +ATOM 73 C1' DA A 3 -6.084 -5.223 -2.248 1.00 0.00 C +ATOM 74 H1' DA A 3 -5.656 -5.541 -1.282 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.095 -5.111 -3.299 1.00 0.00 N +ATOM 76 C8 DA A 3 -5.249 -5.075 -4.640 1.00 0.00 C +ATOM 77 H8 DA A 3 -6.169 -5.166 -5.153 1.00 0.00 H +ATOM 78 N7 DA A 3 -4.171 -4.877 -5.373 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.169 -4.756 -4.347 1.00 0.00 C +ATOM 80 C6 DA A 3 -1.850 -4.288 -4.269 1.00 0.00 C +ATOM 81 N6 DA A 3 -1.322 -3.468 -5.156 1.00 0.00 N +ATOM 82 H61 DA A 3 -0.573 -2.855 -4.807 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.962 -3.118 -5.811 1.00 0.00 H +ATOM 84 N1 DA A 3 -1.122 -4.298 -3.171 1.00 0.00 N +ATOM 85 C2 DA A 3 -1.783 -4.672 -2.103 1.00 0.00 C +ATOM 86 H2 DA A 3 -1.193 -4.868 -1.313 1.00 0.00 H +ATOM 87 N3 DA A 3 -3.033 -5.085 -1.949 1.00 0.00 N +ATOM 88 C4 DA A 3 -3.703 -5.061 -3.116 1.00 0.00 C +ATOM 89 C3' DA A 3 -7.940 -4.161 -1.361 1.00 0.00 C +ATOM 90 H3' DA A 3 -8.707 -3.421 -1.549 1.00 0.00 H +ATOM 91 C2' DA A 3 -6.642 -3.771 -2.069 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.800 -3.444 -3.081 1.00 0.00 H +ATOM 93 H2'' DA A 3 -6.024 -3.111 -1.552 1.00 0.00 H +ATOM 94 O3' DA A 3 -7.624 -4.316 0.021 1.00 0.00 O +ATOM 95 P DC A 4 -8.540 -3.628 1.071 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.258 -4.302 2.334 1.00 0.00 O +ATOM 97 OP2 DC A 4 -9.932 -3.584 0.553 1.00 0.00 O +ATOM 98 O5' DC A 4 -7.908 -2.110 1.206 1.00 0.00 O +ATOM 99 C5' DC A 4 -7.706 -1.129 0.211 1.00 0.00 C +ATOM 100 H5' DC A 4 -6.659 -0.817 0.287 1.00 0.00 H +ATOM 101 H5'' DC A 4 -7.902 -1.488 -0.785 1.00 0.00 H +ATOM 102 C4' DC A 4 -8.613 0.097 0.367 1.00 0.00 C +ATOM 103 H4' DC A 4 -9.628 -0.135 -0.053 1.00 0.00 H +ATOM 104 O4' DC A 4 -8.805 0.415 1.728 1.00 0.00 O +ATOM 105 C1' DC A 4 -8.240 1.652 2.061 1.00 0.00 C +ATOM 106 H1' DC A 4 -8.979 2.412 2.267 1.00 0.00 H +ATOM 107 N1 DC A 4 -7.426 1.351 3.284 1.00 0.00 N +ATOM 108 C6 DC A 4 -6.387 0.469 3.262 1.00 0.00 C +ATOM 109 H6 DC A 4 -5.980 0.182 2.279 1.00 0.00 H +ATOM 110 C5 DC A 4 -5.941 -0.087 4.432 1.00 0.00 C +ATOM 111 H5 DC A 4 -5.233 -0.895 4.284 1.00 0.00 H +ATOM 112 C4 DC A 4 -6.741 0.216 5.610 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.274 -0.213 6.756 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.380 -0.735 6.741 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.627 0.309 7.582 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.759 1.050 5.720 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.046 1.673 4.489 1.00 0.00 C +ATOM 118 O2 DC A 4 -8.886 2.576 4.511 1.00 0.00 O +ATOM 119 C3' DC A 4 -8.052 1.376 -0.360 1.00 0.00 C +ATOM 120 H3' DC A 4 -7.265 1.125 -1.052 1.00 0.00 H +ATOM 121 C2' DC A 4 -7.476 2.137 0.842 1.00 0.00 C +ATOM 122 H2' DC A 4 -6.404 2.001 0.993 1.00 0.00 H +ATOM 123 H2'' DC A 4 -7.628 3.215 0.742 1.00 0.00 H +ATOM 124 O3' DC A 4 -9.142 2.153 -0.942 1.00 0.00 O +ATOM 125 P DG A 5 -9.603 1.963 -2.396 1.00 0.00 P +ATOM 126 OP1 DG A 5 -9.826 3.238 -3.078 1.00 0.00 O +ATOM 127 OP2 DG A 5 -10.826 1.103 -2.350 1.00 0.00 O +ATOM 128 O5' DG A 5 -8.558 1.180 -3.372 1.00 0.00 O +ATOM 129 C5' DG A 5 -7.173 1.509 -3.812 1.00 0.00 C +ATOM 130 H5' DG A 5 -6.519 1.392 -2.992 1.00 0.00 H +ATOM 131 H5'' DG A 5 -7.171 2.611 -4.126 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.777 0.733 -5.094 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.940 -0.324 -4.811 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.627 1.010 -6.214 1.00 0.00 O +ATOM 135 C1' DG A 5 -7.124 2.048 -7.012 1.00 0.00 C +ATOM 136 H1' DG A 5 -7.245 1.651 -8.093 1.00 0.00 H +ATOM 137 N9 DG A 5 -8.045 3.251 -7.000 1.00 0.00 N +ATOM 138 C8 DG A 5 -7.655 4.540 -6.863 1.00 0.00 C +ATOM 139 H8 DG A 5 -6.653 4.841 -6.984 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.576 5.386 -6.441 1.00 0.00 N +ATOM 141 C5 DG A 5 -9.720 4.529 -6.378 1.00 0.00 C +ATOM 142 C6 DG A 5 -10.953 4.673 -5.634 1.00 0.00 C +ATOM 143 O6 DG A 5 -11.671 5.673 -5.420 1.00 0.00 O +ATOM 144 N1 DG A 5 -11.564 3.474 -5.302 1.00 0.00 N +ATOM 145 H1 DG A 5 -11.528 3.355 -4.280 1.00 0.00 H +ATOM 146 C2 DG A 5 -11.168 2.278 -5.830 1.00 0.00 C +ATOM 147 N2 DG A 5 -11.379 1.185 -5.030 1.00 0.00 N +ATOM 148 H21 DG A 5 -11.231 1.402 -4.107 1.00 0.00 H +ATOM 149 H22 DG A 5 -10.929 0.314 -5.300 1.00 0.00 H +ATOM 150 N3 DG A 5 -10.247 2.228 -6.757 1.00 0.00 N +ATOM 151 C4 DG A 5 -9.410 3.288 -6.895 1.00 0.00 C +ATOM 152 C3' DG A 5 -5.410 1.039 -5.628 1.00 0.00 C +ATOM 153 H3' DG A 5 -4.811 1.384 -4.790 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.687 2.205 -6.636 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.641 3.112 -6.074 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.995 2.237 -7.497 1.00 0.00 H +ATOM 157 O3' DG A 5 -4.851 0.009 -6.435 1.00 0.00 O +ATOM 158 P DT A 6 -4.690 -1.483 -5.936 1.00 0.00 P +ATOM 159 OP1 DT A 6 -3.431 -1.935 -6.622 1.00 0.00 O +ATOM 160 OP2 DT A 6 -5.972 -2.140 -6.266 1.00 0.00 O +ATOM 161 O5' DT A 6 -4.463 -1.536 -4.311 1.00 0.00 O +ATOM 162 C5' DT A 6 -3.367 -0.883 -3.692 1.00 0.00 C +ATOM 163 H5' DT A 6 -2.432 -1.287 -3.984 1.00 0.00 H +ATOM 164 H5'' DT A 6 -3.351 0.088 -4.107 1.00 0.00 H +ATOM 165 C4' DT A 6 -3.551 -0.717 -2.138 1.00 0.00 C +ATOM 166 H4' DT A 6 -4.405 -0.076 -2.024 1.00 0.00 H +ATOM 167 O4' DT A 6 -3.614 -1.990 -1.465 1.00 0.00 O +ATOM 168 C1' DT A 6 -3.498 -1.516 -0.092 1.00 0.00 C +ATOM 169 H1' DT A 6 -4.370 -0.919 0.114 1.00 0.00 H +ATOM 170 N1 DT A 6 -3.450 -2.634 1.019 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.516 -2.832 1.875 1.00 0.00 C +ATOM 172 H6 DT A 6 -5.415 -2.177 1.904 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.375 -3.595 2.994 1.00 0.00 C +ATOM 174 C7 DT A 6 -5.478 -3.709 3.971 1.00 0.00 C +ATOM 175 H71 DT A 6 -5.493 -4.759 4.081 1.00 0.00 H +ATOM 176 H72 DT A 6 -5.274 -3.333 4.913 1.00 0.00 H +ATOM 177 H73 DT A 6 -6.394 -3.181 3.724 1.00 0.00 H +ATOM 178 C4 DT A 6 -3.140 -4.395 3.191 1.00 0.00 C +ATOM 179 O4 DT A 6 -2.981 -5.111 4.165 1.00 0.00 O +ATOM 180 N3 DT A 6 -2.162 -4.192 2.246 1.00 0.00 N +ATOM 181 H3 DT A 6 -1.217 -4.579 2.425 1.00 0.00 H +ATOM 182 C2 DT A 6 -2.344 -3.464 1.092 1.00 0.00 C +ATOM 183 O2 DT A 6 -1.402 -3.495 0.294 1.00 0.00 O +ATOM 184 C3' DT A 6 -2.333 -0.097 -1.500 1.00 0.00 C +ATOM 185 H3' DT A 6 -1.502 -0.483 -2.076 1.00 0.00 H +ATOM 186 C2' DT A 6 -2.345 -0.553 -0.058 1.00 0.00 C +ATOM 187 H2' DT A 6 -1.410 -1.033 0.114 1.00 0.00 H +ATOM 188 H2'' DT A 6 -2.522 0.310 0.573 1.00 0.00 H +ATOM 189 O3' DT A 6 -2.410 1.287 -1.694 1.00 0.00 O +ATOM 190 P DA A 7 -3.462 2.342 -1.029 1.00 0.00 P +ATOM 191 OP1 DA A 7 -2.700 3.302 -0.172 1.00 0.00 O +ATOM 192 OP2 DA A 7 -4.540 1.616 -0.451 1.00 0.00 O +ATOM 193 O5' DA A 7 -3.910 3.089 -2.368 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.191 4.033 -3.117 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.135 4.919 -2.428 1.00 0.00 H +ATOM 196 H5'' DA A 7 -2.133 3.741 -3.308 1.00 0.00 H +ATOM 197 C4' DA A 7 -3.989 4.347 -4.444 1.00 0.00 C +ATOM 198 H4' DA A 7 -3.987 3.502 -5.115 1.00 0.00 H +ATOM 199 O4' DA A 7 -5.390 4.539 -4.066 1.00 0.00 O +ATOM 200 C1' DA A 7 -5.586 5.924 -3.913 1.00 0.00 C +ATOM 201 H1' DA A 7 -6.448 6.215 -4.548 1.00 0.00 H +ATOM 202 N9 DA A 7 -5.933 6.202 -2.458 1.00 0.00 N +ATOM 203 C8 DA A 7 -6.814 5.464 -1.698 1.00 0.00 C +ATOM 204 H8 DA A 7 -7.113 4.478 -2.072 1.00 0.00 H +ATOM 205 N7 DA A 7 -7.191 6.015 -0.607 1.00 0.00 N +ATOM 206 C5 DA A 7 -6.505 7.232 -0.623 1.00 0.00 C +ATOM 207 C6 DA A 7 -6.402 8.300 0.243 1.00 0.00 C +ATOM 208 N6 DA A 7 -6.929 8.287 1.460 1.00 0.00 N +ATOM 209 H61 DA A 7 -6.439 8.724 2.215 1.00 0.00 H +ATOM 210 H62 DA A 7 -7.442 7.466 1.730 1.00 0.00 H +ATOM 211 N1 DA A 7 -5.731 9.406 -0.032 1.00 0.00 N +ATOM 212 C2 DA A 7 -5.116 9.415 -1.211 1.00 0.00 C +ATOM 213 H2 DA A 7 -4.569 10.207 -1.482 1.00 0.00 H +ATOM 214 N3 DA A 7 -5.133 8.506 -2.148 1.00 0.00 N +ATOM 215 C4 DA A 7 -5.781 7.388 -1.730 1.00 0.00 C +ATOM 216 C3' DA A 7 -3.663 5.558 -5.276 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.566 5.719 -5.351 1.00 0.00 H +ATOM 218 C2' DA A 7 -4.356 6.682 -4.447 1.00 0.00 C +ATOM 219 H2' DA A 7 -3.629 6.935 -3.656 1.00 0.00 H +ATOM 220 H2'' DA A 7 -4.635 7.547 -5.056 1.00 0.00 H +ATOM 221 O3' DA A 7 -4.293 5.454 -6.531 1.00 0.00 O +ATOM 222 P DA A 8 -4.039 6.317 -7.820 1.00 0.00 P +ATOM 223 OP1 DA A 8 -3.519 7.599 -7.358 1.00 0.00 O +ATOM 224 OP2 DA A 8 -5.312 6.457 -8.634 1.00 0.00 O +ATOM 225 O5' DA A 8 -3.002 5.575 -8.775 1.00 0.00 O +ATOM 226 C5' DA A 8 -1.701 5.281 -8.330 1.00 0.00 C +ATOM 227 H5' DA A 8 -1.273 6.009 -7.618 1.00 0.00 H +ATOM 228 H5'' DA A 8 -1.722 4.288 -7.850 1.00 0.00 H +ATOM 229 C4' DA A 8 -0.731 5.212 -9.509 1.00 0.00 C +ATOM 230 H4' DA A 8 -0.887 6.032 -10.235 1.00 0.00 H +ATOM 231 O4' DA A 8 0.595 5.409 -9.014 1.00 0.00 O +ATOM 232 C1' DA A 8 1.139 4.167 -8.638 1.00 0.00 C +ATOM 233 H1' DA A 8 2.213 4.171 -8.790 1.00 0.00 H +ATOM 234 N9 DA A 8 0.959 3.932 -7.174 1.00 0.00 N +ATOM 235 C8 DA A 8 1.629 4.533 -6.203 1.00 0.00 C +ATOM 236 H8 DA A 8 2.319 5.407 -6.419 1.00 0.00 H +ATOM 237 N7 DA A 8 1.535 4.083 -5.045 1.00 0.00 N +ATOM 238 C5 DA A 8 0.588 3.085 -5.199 1.00 0.00 C +ATOM 239 C6 DA A 8 -0.116 2.282 -4.329 1.00 0.00 C +ATOM 240 N6 DA A 8 -0.084 2.379 -2.999 1.00 0.00 N +ATOM 241 H61 DA A 8 0.483 2.995 -2.492 1.00 0.00 H +ATOM 242 H62 DA A 8 -0.776 1.870 -2.485 1.00 0.00 H +ATOM 243 N1 DA A 8 -0.999 1.377 -4.825 1.00 0.00 N +ATOM 244 C2 DA A 8 -1.174 1.228 -6.131 1.00 0.00 C +ATOM 245 H2 DA A 8 -1.836 0.425 -6.489 1.00 0.00 H +ATOM 246 N3 DA A 8 -0.616 2.069 -7.037 1.00 0.00 N +ATOM 247 C4 DA A 8 0.230 2.969 -6.514 1.00 0.00 C +ATOM 248 C3' DA A 8 -0.762 3.922 -10.269 1.00 0.00 C +ATOM 249 H3' DA A 8 -1.578 3.343 -9.912 1.00 0.00 H +ATOM 250 C2' DA A 8 0.509 3.311 -9.712 1.00 0.00 C +ATOM 251 H2' DA A 8 0.220 2.373 -9.347 1.00 0.00 H +ATOM 252 H2'' DA A 8 1.175 3.150 -10.645 1.00 0.00 H +ATOM 253 O3' DA A 8 -0.642 4.001 -11.666 1.00 0.00 O +ATOM 254 HO3' DA A 8 -0.857 3.164 -12.007 1.00 0.00 H +TER 255 DA A 8 +ATOM 256 HO5' DA B 1 -5.942 -0.090 11.398 1.00 0.00 H +ATOM 257 O5' DA B 1 -6.530 0.534 11.806 1.00 0.00 O +ATOM 258 C5' DA B 1 -6.010 1.788 11.380 1.00 0.00 C +ATOM 259 H5' DA B 1 -4.957 1.716 11.533 1.00 0.00 H +ATOM 260 H5'' DA B 1 -6.500 2.551 11.949 1.00 0.00 H +ATOM 261 C4' DA B 1 -6.343 2.047 9.917 1.00 0.00 C +ATOM 262 H4' DA B 1 -7.406 1.871 9.731 1.00 0.00 H +ATOM 263 O4' DA B 1 -5.472 1.304 9.079 1.00 0.00 O +ATOM 264 C1' DA B 1 -4.354 2.160 8.646 1.00 0.00 C +ATOM 265 H1' DA B 1 -3.407 1.802 9.105 1.00 0.00 H +ATOM 266 N9 DA B 1 -4.094 1.999 7.161 1.00 0.00 N +ATOM 267 C8 DA B 1 -4.520 2.749 6.083 1.00 0.00 C +ATOM 268 H8 DA B 1 -5.095 3.641 6.247 1.00 0.00 H +ATOM 269 N7 DA B 1 -4.019 2.425 4.962 1.00 0.00 N +ATOM 270 C5 DA B 1 -3.286 1.229 5.236 1.00 0.00 C +ATOM 271 C6 DA B 1 -2.530 0.294 4.526 1.00 0.00 C +ATOM 272 N6 DA B 1 -2.257 0.353 3.283 1.00 0.00 N +ATOM 273 H61 DA B 1 -1.901 -0.448 2.737 1.00 0.00 H +ATOM 274 H62 DA B 1 -2.491 1.188 2.809 1.00 0.00 H +ATOM 275 N1 DA B 1 -2.076 -0.844 5.114 1.00 0.00 N +ATOM 276 C2 DA B 1 -2.177 -0.913 6.423 1.00 0.00 C +ATOM 277 H2 DA B 1 -1.796 -1.889 6.792 1.00 0.00 H +ATOM 278 N3 DA B 1 -2.837 -0.101 7.281 1.00 0.00 N +ATOM 279 C4 DA B 1 -3.363 0.966 6.575 1.00 0.00 C +ATOM 280 C3' DA B 1 -6.068 3.509 9.485 1.00 0.00 C +ATOM 281 H3' DA B 1 -6.704 3.635 8.588 1.00 0.00 H +ATOM 282 C2' DA B 1 -4.653 3.575 9.075 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.364 4.280 8.375 1.00 0.00 H +ATOM 284 H2'' DA B 1 -4.038 3.804 9.942 1.00 0.00 H +ATOM 285 O3' DA B 1 -6.322 4.670 10.304 1.00 0.00 O +ATOM 286 P DA B 2 -7.824 5.242 10.666 1.00 0.00 P +ATOM 287 OP1 DA B 2 -7.874 5.738 12.074 1.00 0.00 O +ATOM 288 OP2 DA B 2 -8.875 4.271 10.228 1.00 0.00 O +ATOM 289 O5' DA B 2 -7.911 6.548 9.777 1.00 0.00 O +ATOM 290 C5' DA B 2 -7.897 6.501 8.301 1.00 0.00 C +ATOM 291 H5' DA B 2 -8.155 5.497 7.981 1.00 0.00 H +ATOM 292 H5'' DA B 2 -8.617 7.273 7.880 1.00 0.00 H +ATOM 293 C4' DA B 2 -6.544 7.000 7.785 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.841 6.673 8.545 1.00 0.00 H +ATOM 295 O4' DA B 2 -6.439 6.320 6.602 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.390 6.962 5.872 1.00 0.00 C +ATOM 297 H1' DA B 2 -4.399 6.742 6.274 1.00 0.00 H +ATOM 298 N9 DA B 2 -5.310 6.461 4.465 1.00 0.00 N +ATOM 299 C8 DA B 2 -5.738 5.211 3.988 1.00 0.00 C +ATOM 300 H8 DA B 2 -6.413 4.514 4.491 1.00 0.00 H +ATOM 301 N7 DA B 2 -5.376 4.988 2.716 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.573 6.103 2.425 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.842 6.567 1.325 1.00 0.00 C +ATOM 304 N6 DA B 2 -3.721 5.914 0.194 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.948 6.144 -0.409 1.00 0.00 H +ATOM 306 H62 DA B 2 -3.919 4.923 0.183 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.238 7.740 1.325 1.00 0.00 N +ATOM 308 C2 DA B 2 -3.331 8.496 2.394 1.00 0.00 C +ATOM 309 H2 DA B 2 -2.787 9.437 2.326 1.00 0.00 H +ATOM 310 N3 DA B 2 -3.919 8.234 3.564 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.567 7.023 3.476 1.00 0.00 C +ATOM 312 C3' DA B 2 -6.304 8.528 7.606 1.00 0.00 C +ATOM 313 H3' DA B 2 -7.282 9.107 7.795 1.00 0.00 H +ATOM 314 C2' DA B 2 -5.716 8.388 6.168 1.00 0.00 C +ATOM 315 H2' DA B 2 -6.470 8.839 5.450 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.768 8.868 6.040 1.00 0.00 H +ATOM 317 O3' DA B 2 -5.303 8.944 8.519 1.00 0.00 O +ATOM 318 P DA B 3 -4.828 10.486 8.644 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.425 10.848 10.015 1.00 0.00 O +ATOM 320 OP2 DA B 3 -5.913 11.368 8.126 1.00 0.00 O +ATOM 321 O5' DA B 3 -3.459 10.551 7.667 1.00 0.00 O +ATOM 322 C5' DA B 3 -2.502 9.462 7.461 1.00 0.00 C +ATOM 323 H5' DA B 3 -2.459 8.884 8.404 1.00 0.00 H +ATOM 324 H5'' DA B 3 -2.877 8.707 6.826 1.00 0.00 H +ATOM 325 C4' DA B 3 -1.044 9.861 7.146 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.817 10.628 7.851 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.287 8.664 7.285 1.00 0.00 O +ATOM 328 C1' DA B 3 0.192 8.181 5.984 1.00 0.00 C +ATOM 329 H1' DA B 3 1.230 7.737 6.086 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.789 7.195 5.493 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.762 6.375 6.130 1.00 0.00 C +ATOM 332 H8 DA B 3 -2.111 6.515 7.115 1.00 0.00 H +ATOM 333 N7 DA B 3 -2.203 5.417 5.352 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.481 5.504 4.216 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.469 4.851 2.979 1.00 0.00 C +ATOM 336 N6 DA B 3 -2.200 3.829 2.722 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.204 3.534 1.745 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.803 3.438 3.459 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.663 5.195 2.015 1.00 0.00 N +ATOM 340 C2 DA B 3 0.142 6.199 2.221 1.00 0.00 C +ATOM 341 H2 DA B 3 0.898 6.530 1.453 1.00 0.00 H +ATOM 342 N3 DA B 3 0.196 7.016 3.292 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.620 6.596 4.254 1.00 0.00 C +ATOM 344 C3' DA B 3 -0.844 10.398 5.703 1.00 0.00 C +ATOM 345 H3' DA B 3 -1.788 10.195 5.232 1.00 0.00 H +ATOM 346 C2' DA B 3 0.291 9.529 5.174 1.00 0.00 C +ATOM 347 H2' DA B 3 0.248 9.424 4.117 1.00 0.00 H +ATOM 348 H2'' DA B 3 1.227 10.030 5.453 1.00 0.00 H +ATOM 349 O3' DA B 3 -0.450 11.776 5.597 1.00 0.00 O +ATOM 350 HO3' DA B 3 -1.187 12.383 5.677 1.00 0.00 H +TER 351 DA B 3 +ATOM 352 HO5' DC C 1 2.257 4.404 0.176 1.00 0.00 H +ATOM 353 O5' DC C 1 2.649 5.207 0.528 1.00 0.00 O +ATOM 354 C5' DC C 1 3.955 4.960 0.939 1.00 0.00 C +ATOM 355 H5' DC C 1 3.897 4.683 1.986 1.00 0.00 H +ATOM 356 H5'' DC C 1 4.500 5.880 0.955 1.00 0.00 H +ATOM 357 C4' DC C 1 4.671 3.979 -0.056 1.00 0.00 C +ATOM 358 H4' DC C 1 5.724 3.967 0.198 1.00 0.00 H +ATOM 359 O4' DC C 1 4.127 2.669 0.028 1.00 0.00 O +ATOM 360 C1' DC C 1 3.787 2.244 -1.235 1.00 0.00 C +ATOM 361 H1' DC C 1 4.638 1.791 -1.716 1.00 0.00 H +ATOM 362 N1 DC C 1 2.682 1.227 -1.200 1.00 0.00 N +ATOM 363 C6 DC C 1 2.045 0.801 -0.012 1.00 0.00 C +ATOM 364 H6 DC C 1 2.177 1.405 0.881 1.00 0.00 H +ATOM 365 C5 DC C 1 1.255 -0.283 0.022 1.00 0.00 C +ATOM 366 H5 DC C 1 0.859 -0.602 0.985 1.00 0.00 H +ATOM 367 C4 DC C 1 1.118 -0.986 -1.245 1.00 0.00 C +ATOM 368 N4 DC C 1 0.335 -2.045 -1.420 1.00 0.00 N +ATOM 369 H41 DC C 1 0.102 -2.407 -2.348 1.00 0.00 H +ATOM 370 H42 DC C 1 0.017 -2.554 -0.568 1.00 0.00 H +ATOM 371 N3 DC C 1 1.611 -0.539 -2.353 1.00 0.00 N +ATOM 372 C2 DC C 1 2.350 0.552 -2.393 1.00 0.00 C +ATOM 373 O2 DC C 1 2.938 0.763 -3.434 1.00 0.00 O +ATOM 374 C3' DC C 1 4.543 4.445 -1.484 1.00 0.00 C +ATOM 375 H3' DC C 1 4.055 5.450 -1.502 1.00 0.00 H +ATOM 376 C2' DC C 1 3.515 3.533 -2.015 1.00 0.00 C +ATOM 377 H2' DC C 1 2.525 3.837 -1.771 1.00 0.00 H +ATOM 378 H2'' DC C 1 3.537 3.425 -3.140 1.00 0.00 H +ATOM 379 O3' DC C 1 5.709 4.222 -2.268 1.00 0.00 O +ATOM 380 P DC C 2 6.474 5.498 -2.879 1.00 0.00 P +ATOM 381 OP1 DC C 2 7.613 5.041 -3.789 1.00 0.00 O +ATOM 382 OP2 DC C 2 6.745 6.424 -1.770 1.00 0.00 O +ATOM 383 O5' DC C 2 5.324 6.092 -3.901 1.00 0.00 O +ATOM 384 C5' DC C 2 5.620 7.452 -4.362 1.00 0.00 C +ATOM 385 H5' DC C 2 6.656 7.506 -4.605 1.00 0.00 H +ATOM 386 H5'' DC C 2 5.479 8.104 -3.563 1.00 0.00 H +ATOM 387 C4' DC C 2 4.831 7.927 -5.550 1.00 0.00 C +ATOM 388 H4' DC C 2 5.288 7.521 -6.481 1.00 0.00 H +ATOM 389 O4' DC C 2 3.408 7.529 -5.469 1.00 0.00 O +ATOM 390 C1' DC C 2 2.633 8.615 -4.815 1.00 0.00 C +ATOM 391 H1' DC C 2 1.948 8.970 -5.561 1.00 0.00 H +ATOM 392 N1 DC C 2 1.813 8.217 -3.592 1.00 0.00 N +ATOM 393 C6 DC C 2 1.729 6.925 -3.211 1.00 0.00 C +ATOM 394 H6 DC C 2 2.450 6.254 -3.650 1.00 0.00 H +ATOM 395 C5 DC C 2 0.855 6.537 -2.262 1.00 0.00 C +ATOM 396 H5 DC C 2 0.962 5.564 -1.821 1.00 0.00 H +ATOM 397 C4 DC C 2 -0.112 7.514 -1.824 1.00 0.00 C +ATOM 398 N4 DC C 2 -0.998 7.187 -0.887 1.00 0.00 N +ATOM 399 H41 DC C 2 -0.785 6.323 -0.454 1.00 0.00 H +ATOM 400 H42 DC C 2 -1.784 7.846 -0.640 1.00 0.00 H +ATOM 401 N3 DC C 2 -0.113 8.729 -2.251 1.00 0.00 N +ATOM 402 C2 DC C 2 0.851 9.101 -3.142 1.00 0.00 C +ATOM 403 O2 DC C 2 0.856 10.288 -3.454 1.00 0.00 O +ATOM 404 C3' DC C 2 4.839 9.409 -5.601 1.00 0.00 C +ATOM 405 H3' DC C 2 5.822 9.705 -5.068 1.00 0.00 H +ATOM 406 C2' DC C 2 3.641 9.703 -4.632 1.00 0.00 C +ATOM 407 H2' DC C 2 4.028 9.704 -3.587 1.00 0.00 H +ATOM 408 H2'' DC C 2 3.219 10.660 -4.948 1.00 0.00 H +ATOM 409 O3' DC C 2 4.711 10.127 -6.829 1.00 0.00 O +ATOM 410 P DC C 3 6.028 10.473 -7.793 1.00 0.00 P +ATOM 411 OP1 DC C 3 7.098 11.016 -6.913 1.00 0.00 O +ATOM 412 OP2 DC C 3 5.708 11.273 -8.999 1.00 0.00 O +ATOM 413 O5' DC C 3 6.618 9.021 -8.356 1.00 0.00 O +ATOM 414 C5' DC C 3 7.741 8.488 -7.690 1.00 0.00 C +ATOM 415 H5' DC C 3 8.593 8.938 -8.091 1.00 0.00 H +ATOM 416 H5'' DC C 3 7.726 8.616 -6.645 1.00 0.00 H +ATOM 417 C4' DC C 3 7.899 6.965 -7.984 1.00 0.00 C +ATOM 418 H4' DC C 3 8.867 6.687 -7.533 1.00 0.00 H +ATOM 419 O4' DC C 3 7.005 6.091 -7.345 1.00 0.00 O +ATOM 420 C1' DC C 3 7.105 4.835 -8.072 1.00 0.00 C +ATOM 421 H1' DC C 3 8.070 4.308 -8.006 1.00 0.00 H +ATOM 422 N1 DC C 3 6.029 3.717 -7.651 1.00 0.00 N +ATOM 423 C6 DC C 3 5.625 3.706 -6.312 1.00 0.00 C +ATOM 424 H6 DC C 3 6.240 4.342 -5.616 1.00 0.00 H +ATOM 425 C5 DC C 3 4.672 2.829 -5.951 1.00 0.00 C +ATOM 426 H5 DC C 3 4.361 2.793 -4.933 1.00 0.00 H +ATOM 427 C4 DC C 3 4.109 1.920 -6.795 1.00 0.00 C +ATOM 428 N4 DC C 3 3.269 1.006 -6.401 1.00 0.00 N +ATOM 429 H41 DC C 3 2.900 0.999 -5.480 1.00 0.00 H +ATOM 430 H42 DC C 3 2.980 0.292 -7.057 1.00 0.00 H +ATOM 431 N3 DC C 3 4.680 1.825 -8.031 1.00 0.00 N +ATOM 432 C2 DC C 3 5.611 2.730 -8.487 1.00 0.00 C +ATOM 433 O2 DC C 3 6.050 2.588 -9.632 1.00 0.00 O +ATOM 434 C3' DC C 3 7.828 6.632 -9.526 1.00 0.00 C +ATOM 435 H3' DC C 3 7.229 7.320 -10.009 1.00 0.00 H +ATOM 436 C2' DC C 3 7.056 5.307 -9.536 1.00 0.00 C +ATOM 437 H2' DC C 3 5.979 5.515 -9.764 1.00 0.00 H +ATOM 438 H2'' DC C 3 7.560 4.572 -10.186 1.00 0.00 H +ATOM 439 O3' DC C 3 9.118 6.501 -10.104 1.00 0.00 O +ATOM 440 HO3' DC C 3 9.106 6.731 -11.009 1.00 0.00 H +TER 441 DC C 3 +ATOM 442 HO5' DG D 1 -0.451 -5.100 9.379 1.00 0.00 H +ATOM 443 O5' DG D 1 -0.145 -5.119 8.445 1.00 0.00 O +ATOM 444 C5' DG D 1 1.008 -4.265 8.406 1.00 0.00 C +ATOM 445 H5' DG D 1 1.817 -4.823 8.984 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.651 -3.334 8.887 1.00 0.00 H +ATOM 447 C4' DG D 1 1.522 -3.855 6.964 1.00 0.00 C +ATOM 448 H4' DG D 1 2.539 -3.521 6.998 1.00 0.00 H +ATOM 449 O4' DG D 1 1.440 -5.097 6.257 1.00 0.00 O +ATOM 450 C1' DG D 1 0.458 -4.916 5.179 1.00 0.00 C +ATOM 451 H1' DG D 1 0.864 -4.477 4.249 1.00 0.00 H +ATOM 452 N9 DG D 1 -0.130 -6.230 4.791 1.00 0.00 N +ATOM 453 C8 DG D 1 -0.773 -7.088 5.593 1.00 0.00 C +ATOM 454 H8 DG D 1 -0.899 -6.875 6.631 1.00 0.00 H +ATOM 455 N7 DG D 1 -1.016 -8.312 5.130 1.00 0.00 N +ATOM 456 C5 DG D 1 -0.632 -8.182 3.802 1.00 0.00 C +ATOM 457 C6 DG D 1 -0.673 -9.099 2.694 1.00 0.00 C +ATOM 458 O6 DG D 1 -1.004 -10.278 2.657 1.00 0.00 O +ATOM 459 N1 DG D 1 -0.163 -8.548 1.500 1.00 0.00 N +ATOM 460 H1 DG D 1 -0.273 -9.144 0.734 1.00 0.00 H +ATOM 461 C2 DG D 1 0.183 -7.234 1.297 1.00 0.00 C +ATOM 462 N2 DG D 1 0.484 -6.822 0.144 1.00 0.00 N +ATOM 463 H21 DG D 1 0.742 -5.885 0.023 1.00 0.00 H +ATOM 464 H22 DG D 1 0.397 -7.405 -0.644 1.00 0.00 H +ATOM 465 N3 DG D 1 0.233 -6.366 2.329 1.00 0.00 N +ATOM 466 C4 DG D 1 -0.127 -6.868 3.568 1.00 0.00 C +ATOM 467 C3' DG D 1 0.543 -2.894 6.231 1.00 0.00 C +ATOM 468 H3' DG D 1 0.179 -2.270 7.013 1.00 0.00 H +ATOM 469 C2' DG D 1 -0.492 -3.845 5.624 1.00 0.00 C +ATOM 470 H2' DG D 1 -1.060 -4.246 6.442 1.00 0.00 H +ATOM 471 H2'' DG D 1 -1.246 -3.510 4.884 1.00 0.00 H +ATOM 472 O3' DG D 1 1.142 -2.134 5.129 1.00 0.00 O +ATOM 473 P DG D 2 2.169 -0.968 5.377 1.00 0.00 P +ATOM 474 OP1 DG D 2 2.764 -0.714 3.989 1.00 0.00 O +ATOM 475 OP2 DG D 2 3.145 -1.449 6.373 1.00 0.00 O +ATOM 476 O5' DG D 2 1.538 0.375 5.930 1.00 0.00 O +ATOM 477 C5' DG D 2 1.060 1.426 5.082 1.00 0.00 C +ATOM 478 H5' DG D 2 0.315 1.109 4.441 1.00 0.00 H +ATOM 479 H5'' DG D 2 1.901 1.829 4.416 1.00 0.00 H +ATOM 480 C4' DG D 2 0.355 2.565 5.918 1.00 0.00 C +ATOM 481 H4' DG D 2 -0.056 3.220 5.129 1.00 0.00 H +ATOM 482 O4' DG D 2 -0.748 2.010 6.648 1.00 0.00 O +ATOM 483 C1' DG D 2 -0.466 2.043 8.061 1.00 0.00 C +ATOM 484 H1' DG D 2 -1.407 2.383 8.461 1.00 0.00 H +ATOM 485 N9 DG D 2 -0.022 0.759 8.595 1.00 0.00 N +ATOM 486 C8 DG D 2 -0.748 -0.123 9.383 1.00 0.00 C +ATOM 487 H8 DG D 2 -1.842 -0.009 9.460 1.00 0.00 H +ATOM 488 N7 DG D 2 -0.062 -1.060 9.966 1.00 0.00 N +ATOM 489 C5 DG D 2 1.259 -0.705 9.801 1.00 0.00 C +ATOM 490 C6 DG D 2 2.534 -1.335 10.259 1.00 0.00 C +ATOM 491 O6 DG D 2 2.833 -2.296 10.972 1.00 0.00 O +ATOM 492 N1 DG D 2 3.599 -0.766 9.598 1.00 0.00 N +ATOM 493 H1 DG D 2 4.515 -1.158 9.737 1.00 0.00 H +ATOM 494 C2 DG D 2 3.490 0.359 8.844 1.00 0.00 C +ATOM 495 N2 DG D 2 4.547 0.794 8.318 1.00 0.00 N +ATOM 496 H21 DG D 2 5.197 0.054 7.997 1.00 0.00 H +ATOM 497 H22 DG D 2 4.280 1.506 7.696 1.00 0.00 H +ATOM 498 N3 DG D 2 2.440 1.071 8.624 1.00 0.00 N +ATOM 499 C4 DG D 2 1.294 0.430 9.038 1.00 0.00 C +ATOM 500 C3' DG D 2 1.366 3.279 6.782 1.00 0.00 C +ATOM 501 H3' DG D 2 2.279 2.751 6.962 1.00 0.00 H +ATOM 502 C2' DG D 2 0.532 3.284 8.062 1.00 0.00 C +ATOM 503 H2' DG D 2 1.242 3.375 8.866 1.00 0.00 H +ATOM 504 H2'' DG D 2 -0.064 4.198 7.976 1.00 0.00 H +ATOM 505 O3' DG D 2 1.757 4.579 6.363 1.00 0.00 O +ATOM 506 P DG D 3 2.953 5.339 7.186 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.039 4.365 7.489 1.00 0.00 O +ATOM 508 OP2 DG D 3 2.277 6.102 8.270 1.00 0.00 O +ATOM 509 O5' DG D 3 3.334 6.478 6.084 1.00 0.00 O +ATOM 510 C5' DG D 3 3.995 6.294 4.902 1.00 0.00 C +ATOM 511 H5' DG D 3 4.209 5.214 4.822 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.439 6.551 4.041 1.00 0.00 H +ATOM 513 C4' DG D 3 5.414 6.884 4.853 1.00 0.00 C +ATOM 514 H4' DG D 3 5.473 7.855 5.242 1.00 0.00 H +ATOM 515 O4' DG D 3 6.296 5.999 5.556 1.00 0.00 O +ATOM 516 C1' DG D 3 7.180 5.247 4.757 1.00 0.00 C +ATOM 517 H1' DG D 3 8.199 5.623 4.737 1.00 0.00 H +ATOM 518 N9 DG D 3 7.356 3.847 5.300 1.00 0.00 N +ATOM 519 C8 DG D 3 8.192 3.454 6.319 1.00 0.00 C +ATOM 520 H8 DG D 3 8.869 4.085 6.849 1.00 0.00 H +ATOM 521 N7 DG D 3 8.105 2.222 6.623 1.00 0.00 N +ATOM 522 C5 DG D 3 7.150 1.722 5.685 1.00 0.00 C +ATOM 523 C6 DG D 3 6.472 0.402 5.553 1.00 0.00 C +ATOM 524 O6 DG D 3 6.554 -0.609 6.234 1.00 0.00 O +ATOM 525 N1 DG D 3 5.425 0.347 4.666 1.00 0.00 N +ATOM 526 H1 DG D 3 4.996 -0.500 4.568 1.00 0.00 H +ATOM 527 C2 DG D 3 5.164 1.380 3.835 1.00 0.00 C +ATOM 528 N2 DG D 3 4.196 1.243 2.947 1.00 0.00 N +ATOM 529 H21 DG D 3 3.615 0.413 3.130 1.00 0.00 H +ATOM 530 H22 DG D 3 3.790 2.093 2.491 1.00 0.00 H +ATOM 531 N3 DG D 3 5.783 2.577 3.873 1.00 0.00 N +ATOM 532 C4 DG D 3 6.736 2.718 4.843 1.00 0.00 C +ATOM 533 C3' DG D 3 6.144 6.885 3.470 1.00 0.00 C +ATOM 534 H3' DG D 3 5.394 7.232 2.670 1.00 0.00 H +ATOM 535 C2' DG D 3 6.639 5.438 3.325 1.00 0.00 C +ATOM 536 H2' DG D 3 5.744 4.843 3.221 1.00 0.00 H +ATOM 537 H2'' DG D 3 7.373 5.304 2.472 1.00 0.00 H +ATOM 538 O3' DG D 3 7.374 7.664 3.388 1.00 0.00 O +ATOM 539 HO3' DG D 3 8.096 7.128 3.024 1.00 0.00 H +TER 540 DG D 3 +ATOM 541 HO5' DT E 1 1.227 -8.888 -1.170 1.00 0.00 H +ATOM 542 O5' DT E 1 0.721 -9.418 -1.837 1.00 0.00 O +ATOM 543 C5' DT E 1 -0.216 -8.652 -2.516 1.00 0.00 C +ATOM 544 H5' DT E 1 0.224 -7.625 -2.598 1.00 0.00 H +ATOM 545 H5'' DT E 1 -1.171 -8.510 -1.960 1.00 0.00 H +ATOM 546 C4' DT E 1 -0.620 -9.280 -3.852 1.00 0.00 C +ATOM 547 H4' DT E 1 -1.099 -10.227 -3.687 1.00 0.00 H +ATOM 548 O4' DT E 1 -1.589 -8.378 -4.399 1.00 0.00 O +ATOM 549 C1' DT E 1 -1.301 -8.262 -5.799 1.00 0.00 C +ATOM 550 H1' DT E 1 -1.558 -9.239 -6.264 1.00 0.00 H +ATOM 551 N1 DT E 1 -1.981 -7.251 -6.648 1.00 0.00 N +ATOM 552 C6 DT E 1 -1.367 -6.102 -7.163 1.00 0.00 C +ATOM 553 H6 DT E 1 -0.411 -5.715 -6.732 1.00 0.00 H +ATOM 554 C5 DT E 1 -2.016 -5.414 -8.150 1.00 0.00 C +ATOM 555 C7 DT E 1 -1.519 -3.975 -8.508 1.00 0.00 C +ATOM 556 H71 DT E 1 -0.705 -3.966 -9.255 1.00 0.00 H +ATOM 557 H72 DT E 1 -2.482 -3.433 -8.770 1.00 0.00 H +ATOM 558 H73 DT E 1 -1.103 -3.510 -7.677 1.00 0.00 H +ATOM 559 C4 DT E 1 -3.298 -5.834 -8.731 1.00 0.00 C +ATOM 560 O4 DT E 1 -3.813 -5.467 -9.774 1.00 0.00 O +ATOM 561 N3 DT E 1 -3.892 -6.895 -8.048 1.00 0.00 N +ATOM 562 H3 DT E 1 -4.704 -7.271 -8.396 1.00 0.00 H +ATOM 563 C2 DT E 1 -3.277 -7.673 -7.108 1.00 0.00 C +ATOM 564 O2 DT E 1 -3.727 -8.815 -7.065 1.00 0.00 O +ATOM 565 C3' DT E 1 0.517 -9.407 -4.898 1.00 0.00 C +ATOM 566 H3' DT E 1 1.565 -9.395 -4.592 1.00 0.00 H +ATOM 567 C2' DT E 1 0.214 -8.145 -5.718 1.00 0.00 C +ATOM 568 H2' DT E 1 0.471 -7.263 -5.188 1.00 0.00 H +ATOM 569 H2'' DT E 1 0.599 -8.259 -6.648 1.00 0.00 H +ATOM 570 O3' DT E 1 0.247 -10.524 -5.772 1.00 0.00 O +ATOM 571 P DT E 2 1.382 -11.290 -6.702 1.00 0.00 P +ATOM 572 OP1 DT E 2 0.576 -12.061 -7.622 1.00 0.00 O +ATOM 573 OP2 DT E 2 2.353 -12.051 -5.854 1.00 0.00 O +ATOM 574 O5' DT E 2 2.196 -10.229 -7.593 1.00 0.00 O +ATOM 575 C5' DT E 2 3.208 -9.346 -7.070 1.00 0.00 C +ATOM 576 H5' DT E 2 2.892 -8.875 -6.168 1.00 0.00 H +ATOM 577 H5'' DT E 2 4.115 -9.904 -7.100 1.00 0.00 H +ATOM 578 C4' DT E 2 3.484 -8.274 -8.116 1.00 0.00 C +ATOM 579 H4' DT E 2 3.382 -8.654 -9.101 1.00 0.00 H +ATOM 580 O4' DT E 2 2.487 -7.317 -8.042 1.00 0.00 O +ATOM 581 C1' DT E 2 3.112 -6.070 -8.354 1.00 0.00 C +ATOM 582 H1' DT E 2 3.365 -6.091 -9.445 1.00 0.00 H +ATOM 583 N1 DT E 2 2.181 -4.898 -8.123 1.00 0.00 N +ATOM 584 C6 DT E 2 2.058 -4.418 -6.815 1.00 0.00 C +ATOM 585 H6 DT E 2 2.232 -5.026 -5.954 1.00 0.00 H +ATOM 586 C5 DT E 2 2.006 -3.061 -6.584 1.00 0.00 C +ATOM 587 C7 DT E 2 2.193 -2.472 -5.121 1.00 0.00 C +ATOM 588 H71 DT E 2 2.440 -1.391 -5.292 1.00 0.00 H +ATOM 589 H72 DT E 2 1.203 -2.490 -4.572 1.00 0.00 H +ATOM 590 H73 DT E 2 2.937 -3.063 -4.521 1.00 0.00 H +ATOM 591 C4 DT E 2 1.690 -2.182 -7.709 1.00 0.00 C +ATOM 592 O4 DT E 2 1.550 -0.948 -7.651 1.00 0.00 O +ATOM 593 N3 DT E 2 1.555 -2.767 -8.965 1.00 0.00 N +ATOM 594 H3 DT E 2 1.426 -2.140 -9.732 1.00 0.00 H +ATOM 595 C2 DT E 2 1.906 -4.069 -9.223 1.00 0.00 C +ATOM 596 O2 DT E 2 1.848 -4.473 -10.357 1.00 0.00 O +ATOM 597 C3' DT E 2 4.824 -7.542 -8.051 1.00 0.00 C +ATOM 598 H3' DT E 2 5.549 -8.140 -7.443 1.00 0.00 H +ATOM 599 C2' DT E 2 4.452 -6.163 -7.494 1.00 0.00 C +ATOM 600 H2' DT E 2 4.274 -6.192 -6.344 1.00 0.00 H +ATOM 601 H2'' DT E 2 5.076 -5.368 -7.791 1.00 0.00 H +ATOM 602 O3' DT E 2 5.309 -7.409 -9.425 1.00 0.00 O +ATOM 603 P DT E 3 6.926 -7.218 -9.750 1.00 0.00 P +ATOM 604 OP1 DT E 3 7.173 -7.654 -11.095 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.680 -7.886 -8.652 1.00 0.00 O +ATOM 606 O5' DT E 3 7.309 -5.651 -9.730 1.00 0.00 O +ATOM 607 C5' DT E 3 7.839 -4.929 -8.645 1.00 0.00 C +ATOM 608 H5' DT E 3 7.298 -5.094 -7.704 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.959 -5.056 -8.622 1.00 0.00 H +ATOM 610 C4' DT E 3 7.582 -3.432 -8.947 1.00 0.00 C +ATOM 611 H4' DT E 3 6.861 -3.332 -9.716 1.00 0.00 H +ATOM 612 O4' DT E 3 6.994 -2.801 -7.842 1.00 0.00 O +ATOM 613 C1' DT E 3 7.396 -1.443 -7.746 1.00 0.00 C +ATOM 614 H1' DT E 3 6.575 -0.728 -7.866 1.00 0.00 H +ATOM 615 N1 DT E 3 7.797 -1.463 -6.280 1.00 0.00 N +ATOM 616 C6 DT E 3 6.998 -0.710 -5.402 1.00 0.00 C +ATOM 617 H6 DT E 3 6.152 -0.167 -5.738 1.00 0.00 H +ATOM 618 C5 DT E 3 7.239 -0.718 -4.045 1.00 0.00 C +ATOM 619 C7 DT E 3 6.462 0.259 -3.156 1.00 0.00 C +ATOM 620 H71 DT E 3 5.821 0.925 -3.684 1.00 0.00 H +ATOM 621 H72 DT E 3 7.158 0.832 -2.467 1.00 0.00 H +ATOM 622 H73 DT E 3 5.794 -0.272 -2.579 1.00 0.00 H +ATOM 623 C4 DT E 3 8.306 -1.466 -3.474 1.00 0.00 C +ATOM 624 O4 DT E 3 8.678 -1.528 -2.256 1.00 0.00 O +ATOM 625 N3 DT E 3 9.031 -2.179 -4.427 1.00 0.00 N +ATOM 626 H3 DT E 3 9.657 -2.877 -4.014 1.00 0.00 H +ATOM 627 C2 DT E 3 8.938 -2.131 -5.805 1.00 0.00 C +ATOM 628 O2 DT E 3 9.926 -2.410 -6.453 1.00 0.00 O +ATOM 629 C3' DT E 3 8.898 -2.655 -9.210 1.00 0.00 C +ATOM 630 H3' DT E 3 9.692 -2.977 -8.600 1.00 0.00 H +ATOM 631 C2' DT E 3 8.440 -1.241 -8.882 1.00 0.00 C +ATOM 632 H2' DT E 3 9.317 -0.674 -8.513 1.00 0.00 H +ATOM 633 H2'' DT E 3 8.088 -0.838 -9.812 1.00 0.00 H +ATOM 634 O3' DT E 3 9.370 -2.562 -10.611 1.00 0.00 O +ATOM 635 HO3' DT E 3 9.999 -1.841 -10.609 1.00 0.00 H +TER 636 DT E 3 +HETATM 637 HO5' DAN F 1 8.012 -4.655 3.046 1.00 0.00 H +HETATM 638 O5' DAN F 1 8.387 -4.489 3.956 1.00 0.00 O +HETATM 639 C5' DAN F 1 7.502 -3.471 4.570 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.688 -2.499 4.130 1.00 0.00 H +HETATM 641 H5'' DAN F 1 7.890 -3.453 5.623 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.037 -3.811 4.618 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.590 -3.082 5.321 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.408 -3.518 3.368 1.00 0.00 O +HETATM 645 C1' DAN F 1 4.075 -4.005 3.665 1.00 0.00 C +HETATM 646 H1' DAN F 1 3.593 -3.180 4.297 1.00 0.00 H +HETATM 647 N9 DAN F 1 3.258 -4.053 2.460 1.00 0.00 N +HETATM 648 C8 DAN F 1 2.394 -3.080 2.029 1.00 0.00 C +HETATM 649 H8 DAN F 1 1.961 -2.356 2.711 1.00 0.00 H +HETATM 650 N7 DAN F 1 1.915 -3.324 0.845 1.00 0.00 N +HETATM 651 C5 DAN F 1 2.714 -4.397 0.454 1.00 0.00 C +HETATM 652 C6 DAN F 1 2.860 -5.044 -0.814 1.00 0.00 C +HETATM 653 N6 DAN F 1 2.303 -4.462 -1.897 1.00 0.00 N +HETATM 654 H61 DAN F 1 2.689 -4.723 -2.807 1.00 0.00 H +HETATM 655 H62 DAN F 1 1.774 -3.634 -1.714 1.00 0.00 H +HETATM 656 N1 DAN F 1 3.665 -6.081 -0.970 1.00 0.00 N +HETATM 657 C2 DAN F 1 4.412 -6.517 0.061 1.00 0.00 C +HETATM 658 H2 DAN F 1 4.967 -7.444 -0.060 1.00 0.00 H +HETATM 659 N3 DAN F 1 4.425 -5.917 1.272 1.00 0.00 N +HETATM 660 C4 DAN F 1 3.554 -4.910 1.402 1.00 0.00 C +HETATM 661 C3' DAN F 1 5.697 -5.285 5.051 1.00 0.00 C +HETATM 662 H3' DAN F 1 6.330 -5.985 4.561 1.00 0.00 H +HETATM 663 C2' DAN F 1 4.294 -5.297 4.470 1.00 0.00 C +HETATM 664 H2' DAN F 1 4.101 -6.120 3.814 1.00 0.00 H +HETATM 665 H2'' DAN F 1 3.550 -5.456 5.250 1.00 0.00 H +HETATM 666 O3' DAN F 1 5.660 -5.631 6.381 1.00 0.00 O +HETATM 667 HO3' DAN F 1 5.098 -6.404 6.602 1.00 0.00 H +TER 668 DAN F 1 +HETATM 669 HO5' DCN G 1 14.762 10.065 2.237 1.00 0.00 H +HETATM 670 O5' DCN G 1 15.000 9.324 1.617 1.00 0.00 O +HETATM 671 C5' DCN G 1 13.832 8.492 1.348 1.00 0.00 C +HETATM 672 H5' DCN G 1 14.151 7.449 1.391 1.00 0.00 H +HETATM 673 H5'' DCN G 1 13.485 8.761 0.388 1.00 0.00 H +HETATM 674 C4' DCN G 1 12.584 8.625 2.260 1.00 0.00 C +HETATM 675 H4' DCN G 1 12.440 9.685 2.608 1.00 0.00 H +HETATM 676 O4' DCN G 1 11.425 8.261 1.478 1.00 0.00 O +HETATM 677 C1' DCN G 1 10.709 7.217 2.078 1.00 0.00 C +HETATM 678 H1' DCN G 1 9.756 7.575 2.369 1.00 0.00 H +HETATM 679 N1 DCN G 1 10.469 6.052 1.163 1.00 0.00 N +HETATM 680 C6 DCN G 1 9.226 5.929 0.577 1.00 0.00 C +HETATM 681 H6 DCN G 1 8.508 6.738 0.581 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.916 4.733 0.068 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.941 4.562 -0.407 1.00 0.00 H +HETATM 684 C4 DCN G 1 9.859 3.677 0.110 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.549 2.485 -0.241 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.293 1.797 -0.347 1.00 0.00 H +HETATM 687 H42 DCN G 1 8.512 2.412 -0.384 1.00 0.00 H +HETATM 688 N3 DCN G 1 11.121 3.853 0.411 1.00 0.00 N +HETATM 689 C2 DCN G 1 11.482 5.064 0.886 1.00 0.00 C +HETATM 690 O2 DCN G 1 12.667 5.341 1.180 1.00 0.00 O +HETATM 691 C3' DCN G 1 12.619 7.737 3.462 1.00 0.00 C +HETATM 692 H3' DCN G 1 13.552 7.118 3.320 1.00 0.00 H +HETATM 693 C2' DCN G 1 11.362 6.839 3.446 1.00 0.00 C +HETATM 694 H2' DCN G 1 11.819 5.879 3.505 1.00 0.00 H +HETATM 695 H2'' DCN G 1 10.669 7.008 4.270 1.00 0.00 H +HETATM 696 O3' DCN G 1 12.776 8.481 4.699 1.00 0.00 O +HETATM 697 HO3' DCN G 1 11.987 8.976 4.899 1.00 0.00 H +TER 698 DCN G 1 +HETATM 699 HO5' DGN H 1 11.035 0.996 13.854 1.00 0.00 H +HETATM 700 O5' DGN H 1 10.085 1.329 13.821 1.00 0.00 O +HETATM 701 C5' DGN H 1 9.795 1.048 12.492 1.00 0.00 C +HETATM 702 H5' DGN H 1 10.090 0.036 12.285 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.384 1.605 11.824 1.00 0.00 H +HETATM 704 C4' DGN H 1 8.391 1.464 12.064 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.090 2.320 12.660 1.00 0.00 H +HETATM 706 O4' DGN H 1 8.247 1.774 10.680 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.324 0.806 9.987 1.00 0.00 C +HETATM 708 H1' DGN H 1 6.748 1.210 9.154 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.044 -0.367 9.488 1.00 0.00 N +HETATM 710 C8 DGN H 1 9.400 -0.541 9.488 1.00 0.00 C +HETATM 711 H8 DGN H 1 10.016 0.253 9.817 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.784 -1.766 9.237 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.588 -2.396 8.808 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.244 -3.771 8.461 1.00 0.00 C +HETATM 715 O6 DGN H 1 8.956 -4.765 8.446 1.00 0.00 O +HETATM 716 N1 DGN H 1 6.926 -4.002 8.185 1.00 0.00 N +HETATM 717 H1 DGN H 1 6.704 -4.695 7.552 1.00 0.00 H +HETATM 718 C2 DGN H 1 5.995 -3.001 8.277 1.00 0.00 C +HETATM 719 N2 DGN H 1 4.808 -3.266 7.878 1.00 0.00 N +HETATM 720 H21 DGN H 1 4.681 -3.982 7.234 1.00 0.00 H +HETATM 721 H22 DGN H 1 4.236 -2.468 7.737 1.00 0.00 H +HETATM 722 N3 DGN H 1 6.211 -1.866 8.855 1.00 0.00 N +HETATM 723 C4 DGN H 1 7.550 -1.559 9.044 1.00 0.00 C +HETATM 724 C3' DGN H 1 7.277 0.418 12.371 1.00 0.00 C +HETATM 725 H3' DGN H 1 7.649 -0.584 12.463 1.00 0.00 H +HETATM 726 C2' DGN H 1 6.367 0.464 11.151 1.00 0.00 C +HETATM 727 H2' DGN H 1 5.873 -0.529 10.989 1.00 0.00 H +HETATM 728 H2'' DGN H 1 5.568 1.250 11.189 1.00 0.00 H +HETATM 729 O3' DGN H 1 6.656 0.917 13.573 1.00 0.00 O +HETATM 730 HO3' DGN H 1 5.740 0.624 13.541 1.00 0.00 H +TER 731 DGN H 1 +HETATM 732 HO5' DTN I 1 13.589 -6.778 0.803 1.00 0.00 H +HETATM 733 O5' DTN I 1 13.151 -7.281 0.075 1.00 0.00 O +HETATM 734 C5' DTN I 1 11.958 -6.536 -0.318 1.00 0.00 C +HETATM 735 H5' DTN I 1 11.605 -6.980 -1.297 1.00 0.00 H +HETATM 736 H5'' DTN I 1 12.145 -5.466 -0.406 1.00 0.00 H +HETATM 737 C4' DTN I 1 10.799 -6.716 0.621 1.00 0.00 C +HETATM 738 H4' DTN I 1 11.027 -6.759 1.643 1.00 0.00 H +HETATM 739 O4' DTN I 1 9.942 -5.582 0.500 1.00 0.00 O +HETATM 740 C1' DTN I 1 8.619 -5.903 0.843 1.00 0.00 C +HETATM 741 H1' DTN I 1 8.469 -5.583 1.886 1.00 0.00 H +HETATM 742 N1 DTN I 1 7.700 -5.237 -0.101 1.00 0.00 N +HETATM 743 C6 DTN I 1 6.899 -4.180 0.298 1.00 0.00 C +HETATM 744 H6 DTN I 1 6.927 -3.830 1.368 1.00 0.00 H +HETATM 745 C5 DTN I 1 6.096 -3.435 -0.578 1.00 0.00 C +HETATM 746 C7 DTN I 1 5.190 -2.319 -0.082 1.00 0.00 C +HETATM 747 H71 DTN I 1 5.197 -2.232 0.927 1.00 0.00 H +HETATM 748 H72 DTN I 1 5.437 -1.338 -0.473 1.00 0.00 H +HETATM 749 H73 DTN I 1 4.169 -2.549 -0.424 1.00 0.00 H +HETATM 750 C4 DTN I 1 6.006 -3.848 -2.001 1.00 0.00 C +HETATM 751 O4 DTN I 1 5.522 -3.310 -3.010 1.00 0.00 O +HETATM 752 N3 DTN I 1 6.701 -5.015 -2.235 1.00 0.00 N +HETATM 753 H3 DTN I 1 6.662 -5.360 -3.161 1.00 0.00 H +HETATM 754 C2 DTN I 1 7.677 -5.622 -1.462 1.00 0.00 C +HETATM 755 O2 DTN I 1 8.401 -6.465 -1.946 1.00 0.00 O +HETATM 756 C3' DTN I 1 9.882 -7.898 0.362 1.00 0.00 C +HETATM 757 H3' DTN I 1 9.805 -8.063 -0.706 1.00 0.00 H +HETATM 758 C2' DTN I 1 8.512 -7.391 0.836 1.00 0.00 C +HETATM 759 H2' DTN I 1 7.674 -7.740 0.168 1.00 0.00 H +HETATM 760 H2'' DTN I 1 8.216 -7.712 1.847 1.00 0.00 H +HETATM 761 O3' DTN I 1 10.227 -9.111 1.098 1.00 0.00 O +HETATM 762 HO3' DTN I 1 10.540 -8.799 1.975 1.00 0.00 H +TER 763 DTN I 1 +ENDMDL +CONECT 637 638 +CONECT 638 637 639 +CONECT 639 638 640 641 642 +CONECT 640 639 +CONECT 641 639 +CONECT 642 639 643 644 661 +CONECT 643 642 +CONECT 644 642 645 +CONECT 645 644 646 647 663 +CONECT 646 645 +CONECT 647 645 648 660 +CONECT 648 647 649 650 +CONECT 649 648 +CONECT 650 648 651 +CONECT 651 650 652 660 +CONECT 652 651 653 656 +CONECT 653 652 654 655 +CONECT 654 653 +CONECT 655 653 +CONECT 656 652 657 +CONECT 657 656 658 659 +CONECT 658 657 +CONECT 659 657 660 +CONECT 660 647 651 659 +CONECT 661 642 662 663 666 +CONECT 662 661 +CONECT 663 645 661 664 665 +CONECT 664 663 +CONECT 665 663 +CONECT 666 661 667 +CONECT 667 666 +CONECT 669 670 +CONECT 670 669 671 +CONECT 671 670 672 673 674 +CONECT 672 671 +CONECT 673 671 +CONECT 674 671 675 676 691 +CONECT 675 674 +CONECT 676 674 677 +CONECT 677 676 678 679 693 +CONECT 678 677 +CONECT 679 677 680 689 +CONECT 680 679 681 682 +CONECT 681 680 +CONECT 682 680 683 684 +CONECT 683 682 +CONECT 684 682 685 688 +CONECT 685 684 686 687 +CONECT 686 685 +CONECT 687 685 +CONECT 688 684 689 +CONECT 689 679 688 690 +CONECT 690 689 +CONECT 691 674 692 693 696 +CONECT 692 691 +CONECT 693 677 691 694 695 +CONECT 694 693 +CONECT 695 693 +CONECT 696 691 697 +CONECT 697 696 +CONECT 699 700 +CONECT 700 699 701 +CONECT 701 700 702 703 704 +CONECT 702 701 +CONECT 703 701 +CONECT 704 701 705 706 724 +CONECT 705 704 +CONECT 706 704 707 +CONECT 707 706 708 709 726 +CONECT 708 707 +CONECT 709 707 710 723 +CONECT 710 709 711 712 +CONECT 711 710 +CONECT 712 710 713 +CONECT 713 712 714 723 +CONECT 714 713 715 716 +CONECT 715 714 +CONECT 716 714 717 718 +CONECT 717 716 +CONECT 718 716 719 722 +CONECT 719 718 720 721 +CONECT 720 719 +CONECT 721 719 +CONECT 722 718 723 +CONECT 723 709 713 722 +CONECT 724 704 725 726 729 +CONECT 725 724 +CONECT 726 707 724 727 728 +CONECT 727 726 +CONECT 728 726 +CONECT 729 724 730 +CONECT 730 729 +CONECT 732 733 +CONECT 733 732 734 +CONECT 734 733 735 736 737 +CONECT 735 734 +CONECT 736 734 +CONECT 737 734 738 739 756 +CONECT 738 737 +CONECT 739 737 740 +CONECT 740 739 741 742 758 +CONECT 741 740 +CONECT 742 740 743 754 +CONECT 743 742 744 745 +CONECT 744 743 +CONECT 745 743 746 750 +CONECT 746 745 747 748 749 +CONECT 747 746 +CONECT 748 746 +CONECT 749 746 +CONECT 750 745 751 752 +CONECT 751 750 +CONECT 752 750 753 754 +CONECT 753 752 +CONECT 754 742 752 755 +CONECT 755 754 +CONECT 756 737 757 758 761 +CONECT 757 756 +CONECT 758 740 756 759 760 +CONECT 759 758 +CONECT 760 758 +CONECT 761 756 762 +CONECT 762 761 +END diff --git a/amber/test/cases/nucleic.02/test.0.leap b/amber/test/cases/nucleic.02/test.0.leap new file mode 100644 index 00000000..7ac72ef0 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.0.leap @@ -0,0 +1,12 @@ +source leaprc.RNA.OL3 +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.1.leap b/amber/test/cases/nucleic.02/test.1.leap new file mode 100644 index 00000000..df1f6f2a --- /dev/null +++ b/amber/test/cases/nucleic.02/test.1.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.2.leap b/amber/test/cases/nucleic.02/test.2.leap new file mode 100644 index 00000000..f519e8d6 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.2.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.3.leap b/amber/test/cases/nucleic.02/test.3.leap new file mode 100644 index 00000000..139ac0b6 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.3.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.4.leap b/amber/test/cases/nucleic.02/test.4.leap new file mode 100644 index 00000000..d2ec55a3 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.4.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.5.leap b/amber/test/cases/nucleic.02/test.5.leap new file mode 100644 index 00000000..fbce5518 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.5.leap @@ -0,0 +1,12 @@ +source leaprc.RNA.ROC +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.6.leap b/amber/test/cases/nucleic.02/test.6.leap new file mode 100644 index 00000000..287c42d2 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.6.leap @@ -0,0 +1,12 @@ +source leaprc.RNA.YIL +chain_1 = sequence { A5 A A C G U A A3 } +chain_2 = sequence { A5 A A3 } +chain_3 = sequence { C5 C C3 } +chain_4 = sequence { G5 G G3 } +chain_5 = sequence { U5 U U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.02/test.json b/amber/test/cases/nucleic.02/test.json new file mode 100644 index 00000000..ce678d93 --- /dev/null +++ b/amber/test/cases/nucleic.02/test.json @@ -0,0 +1,58 @@ +[ + [ + [ + "leaprc.RNA.OL3" + ], + [ + "RNA.OL3.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] + ], + [ + [ + "leaprc.RNA.YIL" + ], + [ + "RNA.YIL.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/nucleic.02/test.pdb b/amber/test/cases/nucleic.02/test.pdb new file mode 100644 index 00000000..ef83fb3c --- /dev/null +++ b/amber/test/cases/nucleic.02/test.pdb @@ -0,0 +1,3232 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 HO5' A A 1 -15.033 -10.555 -2.801 1.00 0.00 H +ATOM 2 O5' A A 1 -15.479 -10.042 -2.048 1.00 0.00 O +ATOM 3 C5' A A 1 -15.070 -8.711 -2.438 1.00 0.00 C +ATOM 4 H5' A A 1 -15.598 -8.491 -3.260 1.00 0.00 H +ATOM 5 H5'' A A 1 -14.006 -8.569 -2.772 1.00 0.00 H +ATOM 6 C4' A A 1 -15.644 -7.571 -1.560 1.00 0.00 C +ATOM 7 H4' A A 1 -16.668 -7.835 -1.597 1.00 0.00 H +ATOM 8 O4' A A 1 -15.112 -7.701 -0.236 1.00 0.00 O +ATOM 9 C1' A A 1 -14.629 -6.454 0.229 1.00 0.00 C +ATOM 10 H1' A A 1 -14.979 -6.222 1.273 1.00 0.00 H +ATOM 11 N9 A A 1 -13.139 -6.306 0.196 1.00 0.00 N +ATOM 12 C8 A A 1 -12.178 -7.185 -0.365 1.00 0.00 C +ATOM 13 H8 A A 1 -12.301 -7.957 -0.953 1.00 0.00 H +ATOM 14 N7 A A 1 -10.997 -7.001 0.170 1.00 0.00 N +ATOM 15 C5 A A 1 -11.135 -5.795 0.888 1.00 0.00 C +ATOM 16 C6 A A 1 -10.287 -4.949 1.575 1.00 0.00 C +ATOM 17 N6 A A 1 -8.914 -5.170 1.786 1.00 0.00 N +ATOM 18 H61 A A 1 -8.459 -4.363 2.030 1.00 0.00 H +ATOM 19 H62 A A 1 -8.369 -5.771 1.107 1.00 0.00 H +ATOM 20 N1 A A 1 -10.725 -3.969 2.277 1.00 0.00 N +ATOM 21 C2 A A 1 -12.085 -3.732 2.257 1.00 0.00 C +ATOM 22 H2 A A 1 -12.281 -2.825 2.775 1.00 0.00 H +ATOM 23 N3 A A 1 -13.021 -4.446 1.725 1.00 0.00 N +ATOM 24 C4 A A 1 -12.489 -5.466 0.993 1.00 0.00 C +ATOM 25 C3' A A 1 -15.559 -6.083 -2.049 1.00 0.00 C +ATOM 26 H3' A A 1 -14.639 -5.945 -2.537 1.00 0.00 H +ATOM 27 C2' A A 1 -15.468 -5.506 -0.597 1.00 0.00 C +ATOM 28 H2' A A 1 -15.025 -4.463 -0.492 1.00 0.00 H +ATOM 29 O2' A A 1 -16.731 -5.450 0.114 1.00 0.00 O +ATOM 30 HO2' A A 1 -17.115 -4.501 -0.129 1.00 0.00 H +ATOM 31 O3' A A 1 -16.663 -5.469 -2.646 1.00 0.00 O +ATOM 32 P A A 2 -17.171 -5.744 -4.169 1.00 0.00 P +ATOM 33 OP1 A A 2 -17.996 -4.567 -4.475 1.00 0.00 O +ATOM 34 OP2 A A 2 -17.698 -7.115 -4.397 1.00 0.00 O +ATOM 35 O5' A A 2 -15.802 -5.614 -5.121 1.00 0.00 O +ATOM 36 C5' A A 2 -14.888 -4.501 -5.127 1.00 0.00 C +ATOM 37 H5' A A 2 -13.699 -4.788 -4.966 1.00 0.00 H +ATOM 38 H5'' A A 2 -15.085 -3.834 -4.193 1.00 0.00 H +ATOM 39 C4' A A 2 -14.964 -3.667 -6.356 1.00 0.00 C +ATOM 40 H4' A A 2 -16.021 -3.815 -6.847 1.00 0.00 H +ATOM 41 O4' A A 2 -14.900 -2.306 -6.118 1.00 0.00 O +ATOM 42 C1' A A 2 -13.921 -1.690 -6.979 1.00 0.00 C +ATOM 43 H1' A A 2 -14.572 -0.872 -7.473 1.00 0.00 H +ATOM 44 N9 A A 2 -12.924 -0.989 -6.058 1.00 0.00 N +ATOM 45 C8 A A 2 -13.065 -0.825 -4.666 1.00 0.00 C +ATOM 46 H8 A A 2 -13.917 -1.212 -4.102 1.00 0.00 H +ATOM 47 N7 A A 2 -12.299 0.085 -4.212 1.00 0.00 N +ATOM 48 C5 A A 2 -11.425 0.400 -5.306 1.00 0.00 C +ATOM 49 C6 A A 2 -10.288 1.221 -5.422 1.00 0.00 C +ATOM 50 N6 A A 2 -9.730 1.946 -4.446 1.00 0.00 N +ATOM 51 H61 A A 2 -8.781 2.200 -4.555 1.00 0.00 H +ATOM 52 H62 A A 2 -10.123 1.818 -3.488 1.00 0.00 H +ATOM 53 N1 A A 2 -9.806 1.431 -6.643 1.00 0.00 N +ATOM 54 C2 A A 2 -10.302 0.872 -7.618 1.00 0.00 C +ATOM 55 H2 A A 2 -9.922 1.077 -8.650 1.00 0.00 H +ATOM 56 N3 A A 2 -11.311 -0.045 -7.671 1.00 0.00 N +ATOM 57 C4 A A 2 -11.776 -0.259 -6.430 1.00 0.00 C +ATOM 58 C3' A A 2 -13.663 -3.990 -7.308 1.00 0.00 C +ATOM 59 H3' A A 2 -12.908 -4.041 -6.493 1.00 0.00 H +ATOM 60 C2' A A 2 -13.579 -2.605 -8.037 1.00 0.00 C +ATOM 61 H2' A A 2 -12.621 -2.511 -8.492 1.00 0.00 H +ATOM 62 O2' A A 2 -14.436 -2.543 -9.201 1.00 0.00 O +ATOM 63 HO2' A A 2 -14.393 -3.214 -9.697 1.00 0.00 H +ATOM 64 O3' A A 2 -13.635 -5.145 -8.170 1.00 0.00 O +ATOM 65 P A A 3 -12.269 -5.790 -8.708 1.00 0.00 P +ATOM 66 OP1 A A 3 -11.422 -4.841 -9.379 1.00 0.00 O +ATOM 67 OP2 A A 3 -12.683 -6.891 -9.639 1.00 0.00 O +ATOM 68 O5' A A 3 -11.430 -6.317 -7.366 1.00 0.00 O +ATOM 69 C5' A A 3 -10.622 -5.605 -6.552 1.00 0.00 C +ATOM 70 H5' A A 3 -11.156 -4.807 -6.226 1.00 0.00 H +ATOM 71 H5'' A A 3 -9.770 -5.444 -6.990 1.00 0.00 H +ATOM 72 C4' A A 3 -10.220 -6.438 -5.282 1.00 0.00 C +ATOM 73 H4' A A 3 -10.813 -7.265 -5.402 1.00 0.00 H +ATOM 74 O4' A A 3 -8.840 -6.627 -5.208 1.00 0.00 O +ATOM 75 C1' A A 3 -8.612 -6.974 -3.790 1.00 0.00 C +ATOM 76 H1' A A 3 -8.151 -7.967 -3.823 1.00 0.00 H +ATOM 77 N9 A A 3 -7.490 -6.143 -3.191 1.00 0.00 N +ATOM 78 C8 A A 3 -7.726 -5.081 -2.292 1.00 0.00 C +ATOM 79 H8 A A 3 -8.660 -4.798 -1.830 1.00 0.00 H +ATOM 80 N7 A A 3 -6.614 -4.579 -1.804 1.00 0.00 N +ATOM 81 C5 A A 3 -5.647 -5.188 -2.511 1.00 0.00 C +ATOM 82 C6 A A 3 -4.258 -5.043 -2.630 1.00 0.00 C +ATOM 83 N6 A A 3 -3.589 -4.311 -1.733 1.00 0.00 N +ATOM 84 H61 A A 3 -2.609 -4.108 -1.772 1.00 0.00 H +ATOM 85 H62 A A 3 -4.258 -3.932 -1.069 1.00 0.00 H +ATOM 86 N1 A A 3 -3.535 -5.776 -3.483 1.00 0.00 N +ATOM 87 C2 A A 3 -4.135 -6.709 -4.177 1.00 0.00 C +ATOM 88 H2 A A 3 -3.480 -7.382 -4.787 1.00 0.00 H +ATOM 89 N3 A A 3 -5.455 -7.018 -4.192 1.00 0.00 N +ATOM 90 C4 A A 3 -6.169 -6.152 -3.385 1.00 0.00 C +ATOM 91 C3' A A 3 -10.508 -5.659 -4.009 1.00 0.00 C +ATOM 92 H3' A A 3 -9.718 -4.858 -3.963 1.00 0.00 H +ATOM 93 C2' A A 3 -9.861 -6.888 -3.036 1.00 0.00 C +ATOM 94 H2' A A 3 -9.808 -6.557 -1.936 1.00 0.00 H +ATOM 95 O2' A A 3 -10.430 -8.148 -3.090 1.00 0.00 O +ATOM 96 HO2' A A 3 -9.899 -8.757 -2.601 1.00 0.00 H +ATOM 97 O3' A A 3 -11.755 -4.974 -3.622 1.00 0.00 O +ATOM 98 P C A 4 -11.649 -3.837 -2.607 1.00 0.00 P +ATOM 99 OP1 C A 4 -11.008 -4.335 -1.456 1.00 0.00 O +ATOM 100 OP2 C A 4 -13.017 -3.443 -2.456 1.00 0.00 O +ATOM 101 O5' C A 4 -10.742 -2.691 -3.194 1.00 0.00 O +ATOM 102 C5' C A 4 -9.688 -2.023 -2.451 1.00 0.00 C +ATOM 103 H5' C A 4 -9.188 -1.436 -3.163 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.972 -2.626 -1.986 1.00 0.00 H +ATOM 105 C4' C A 4 -10.139 -0.942 -1.329 1.00 0.00 C +ATOM 106 H4' C A 4 -10.960 -0.399 -1.690 1.00 0.00 H +ATOM 107 O4' C A 4 -10.329 -1.461 -0.185 1.00 0.00 O +ATOM 108 C1' C A 4 -10.092 -0.543 0.738 1.00 0.00 C +ATOM 109 H1' C A 4 -10.958 -0.319 1.330 1.00 0.00 H +ATOM 110 N1 C A 4 -9.058 -1.104 1.608 1.00 0.00 N +ATOM 111 C6 C A 4 -8.167 -1.947 1.155 1.00 0.00 C +ATOM 112 H6 C A 4 -8.107 -2.396 0.276 1.00 0.00 H +ATOM 113 C5 C A 4 -7.070 -2.254 2.004 1.00 0.00 C +ATOM 114 H5 C A 4 -6.417 -2.994 1.818 1.00 0.00 H +ATOM 115 C4 C A 4 -7.054 -1.737 3.279 1.00 0.00 C +ATOM 116 N4 C A 4 -6.019 -1.926 4.035 1.00 0.00 N +ATOM 117 H41 C A 4 -6.195 -1.234 4.750 1.00 0.00 H +ATOM 118 H42 C A 4 -5.210 -1.977 3.542 1.00 0.00 H +ATOM 119 N3 C A 4 -8.115 -0.972 3.768 1.00 0.00 N +ATOM 120 C2 C A 4 -9.105 -0.631 2.913 1.00 0.00 C +ATOM 121 O2 C A 4 -10.082 -0.196 3.429 1.00 0.00 O +ATOM 122 C3' C A 4 -8.951 0.078 -1.181 1.00 0.00 C +ATOM 123 H3' C A 4 -8.128 -0.442 -0.690 1.00 0.00 H +ATOM 124 C2' C A 4 -9.664 0.797 0.063 1.00 0.00 C +ATOM 125 H2' C A 4 -8.981 1.343 0.657 1.00 0.00 H +ATOM 126 O2' C A 4 -10.796 1.607 -0.190 1.00 0.00 O +ATOM 127 HO2' C A 4 -11.390 1.556 0.654 1.00 0.00 H +ATOM 128 O3' C A 4 -8.574 0.901 -2.250 1.00 0.00 O +ATOM 129 P G A 5 -7.252 1.718 -2.260 1.00 0.00 P +ATOM 130 OP1 G A 5 -6.947 2.442 -0.984 1.00 0.00 O +ATOM 131 OP2 G A 5 -7.190 2.457 -3.572 1.00 0.00 O +ATOM 132 O5' G A 5 -6.319 0.363 -2.314 1.00 0.00 O +ATOM 133 C5' G A 5 -5.475 0.033 -1.208 1.00 0.00 C +ATOM 134 H5' G A 5 -6.182 -0.319 -0.308 1.00 0.00 H +ATOM 135 H5'' G A 5 -4.896 0.954 -0.811 1.00 0.00 H +ATOM 136 C4' G A 5 -4.362 -0.997 -1.465 1.00 0.00 C +ATOM 137 H4' G A 5 -4.844 -1.971 -1.740 1.00 0.00 H +ATOM 138 O4' G A 5 -3.773 -0.542 -2.672 1.00 0.00 O +ATOM 139 C1' G A 5 -2.456 -0.220 -2.395 1.00 0.00 C +ATOM 140 H1' G A 5 -1.892 -0.631 -3.391 1.00 0.00 H +ATOM 141 N9 G A 5 -2.264 1.330 -2.560 1.00 0.00 N +ATOM 142 C8 G A 5 -2.455 2.090 -3.597 1.00 0.00 C +ATOM 143 H8 G A 5 -2.747 1.784 -4.607 1.00 0.00 H +ATOM 144 N7 G A 5 -2.167 3.344 -3.388 1.00 0.00 N +ATOM 145 C5 G A 5 -1.967 3.395 -1.990 1.00 0.00 C +ATOM 146 C6 G A 5 -1.927 4.481 -1.055 1.00 0.00 C +ATOM 147 O6 G A 5 -2.062 5.699 -1.265 1.00 0.00 O +ATOM 148 N1 G A 5 -1.732 4.123 0.258 1.00 0.00 N +ATOM 149 H1 G A 5 -1.681 4.744 0.951 1.00 0.00 H +ATOM 150 C2 G A 5 -1.583 2.792 0.599 1.00 0.00 C +ATOM 151 N2 G A 5 -1.055 2.458 1.813 1.00 0.00 N +ATOM 152 H21 G A 5 -0.779 3.183 2.387 1.00 0.00 H +ATOM 153 H22 G A 5 -0.844 1.612 1.960 1.00 0.00 H +ATOM 154 N3 G A 5 -1.802 1.711 -0.148 1.00 0.00 N +ATOM 155 C4 G A 5 -2.121 2.108 -1.560 1.00 0.00 C +ATOM 156 C3' G A 5 -3.327 -1.153 -0.378 1.00 0.00 C +ATOM 157 H3' G A 5 -3.464 -0.201 0.120 1.00 0.00 H +ATOM 158 C2' G A 5 -2.027 -1.082 -1.282 1.00 0.00 C +ATOM 159 H2' G A 5 -1.131 -0.740 -0.643 1.00 0.00 H +ATOM 160 O2' G A 5 -1.521 -2.268 -1.927 1.00 0.00 O +ATOM 161 HO2' G A 5 -2.373 -2.914 -2.177 1.00 0.00 H +ATOM 162 O3' G A 5 -3.600 -2.351 0.426 1.00 0.00 O +ATOM 163 P U A 6 -2.991 -2.554 1.833 1.00 0.00 P +ATOM 164 OP1 U A 6 -3.588 -1.657 2.713 1.00 0.00 O +ATOM 165 OP2 U A 6 -1.533 -2.614 1.704 1.00 0.00 O +ATOM 166 O5' U A 6 -3.416 -4.077 2.268 1.00 0.00 O +ATOM 167 C5' U A 6 -3.141 -4.594 3.637 1.00 0.00 C +ATOM 168 H5' U A 6 -3.819 -3.853 4.249 1.00 0.00 H +ATOM 169 H5'' U A 6 -2.196 -4.398 3.857 1.00 0.00 H +ATOM 170 C4' U A 6 -3.654 -5.997 3.793 1.00 0.00 C +ATOM 171 H4' U A 6 -4.794 -6.219 3.690 1.00 0.00 H +ATOM 172 O4' U A 6 -3.153 -6.854 2.696 1.00 0.00 O +ATOM 173 C1' U A 6 -2.108 -7.636 3.139 1.00 0.00 C +ATOM 174 H1' U A 6 -2.272 -8.587 2.619 1.00 0.00 H +ATOM 175 N1 U A 6 -0.683 -7.147 2.965 1.00 0.00 N +ATOM 176 C6 U A 6 -0.416 -6.006 2.136 1.00 0.00 C +ATOM 177 H6 U A 6 -1.169 -5.276 1.910 1.00 0.00 H +ATOM 178 C5 U A 6 0.774 -5.861 1.532 1.00 0.00 C +ATOM 179 H5 U A 6 0.819 -5.054 0.845 1.00 0.00 H +ATOM 180 C4 U A 6 1.895 -6.808 1.669 1.00 0.00 C +ATOM 181 O4 U A 6 2.940 -6.854 0.979 1.00 0.00 O +ATOM 182 N3 U A 6 1.596 -7.742 2.703 1.00 0.00 N +ATOM 183 H3 U A 6 2.430 -8.204 3.253 1.00 0.00 H +ATOM 184 C2 U A 6 0.393 -7.925 3.315 1.00 0.00 C +ATOM 185 O2 U A 6 0.284 -8.924 4.045 1.00 0.00 O +ATOM 186 C3' U A 6 -3.243 -6.668 5.120 1.00 0.00 C +ATOM 187 H3' U A 6 -2.347 -6.135 5.330 1.00 0.00 H +ATOM 188 C2' U A 6 -2.607 -7.882 4.553 1.00 0.00 C +ATOM 189 H2' U A 6 -1.772 -8.274 5.188 1.00 0.00 H +ATOM 190 O2' U A 6 -3.513 -9.023 4.400 1.00 0.00 O +ATOM 191 HO2' U A 6 -3.264 -9.827 4.903 1.00 0.00 H +ATOM 192 O3' U A 6 -4.363 -6.731 6.061 1.00 0.00 O +ATOM 193 P A A 7 -4.128 -7.144 7.567 1.00 0.00 P +ATOM 194 OP1 A A 7 -3.040 -8.190 7.613 1.00 0.00 O +ATOM 195 OP2 A A 7 -5.483 -7.460 8.104 1.00 0.00 O +ATOM 196 O5' A A 7 -3.641 -5.860 8.438 1.00 0.00 O +ATOM 197 C5' A A 7 -4.422 -4.899 9.129 1.00 0.00 C +ATOM 198 H5' A A 7 -5.375 -5.319 9.457 1.00 0.00 H +ATOM 199 H5'' A A 7 -4.729 -4.195 8.328 1.00 0.00 H +ATOM 200 C4' A A 7 -3.813 -4.238 10.342 1.00 0.00 C +ATOM 201 H4' A A 7 -3.328 -5.044 10.797 1.00 0.00 H +ATOM 202 O4' A A 7 -3.034 -3.105 9.970 1.00 0.00 O +ATOM 203 C1' A A 7 -3.805 -1.922 9.692 1.00 0.00 C +ATOM 204 H1' A A 7 -3.496 -1.084 10.291 1.00 0.00 H +ATOM 205 N9 A A 7 -3.629 -1.509 8.259 1.00 0.00 N +ATOM 206 C8 A A 7 -3.290 -2.332 7.216 1.00 0.00 C +ATOM 207 H8 A A 7 -3.086 -3.400 7.306 1.00 0.00 H +ATOM 208 N7 A A 7 -3.419 -1.780 6.018 1.00 0.00 N +ATOM 209 C5 A A 7 -3.692 -0.498 6.277 1.00 0.00 C +ATOM 210 C6 A A 7 -3.916 0.693 5.520 1.00 0.00 C +ATOM 211 N6 A A 7 -3.755 0.699 4.224 1.00 0.00 N +ATOM 212 H61 A A 7 -3.508 1.566 3.661 1.00 0.00 H +ATOM 213 H62 A A 7 -3.357 -0.264 3.983 1.00 0.00 H +ATOM 214 N1 A A 7 -4.094 1.900 6.094 1.00 0.00 N +ATOM 215 C2 A A 7 -4.079 1.885 7.457 1.00 0.00 C +ATOM 216 H2 A A 7 -4.049 2.936 7.888 1.00 0.00 H +ATOM 217 N3 A A 7 -3.956 0.924 8.283 1.00 0.00 N +ATOM 218 C4 A A 7 -3.733 -0.259 7.669 1.00 0.00 C +ATOM 219 C3' A A 7 -4.940 -3.406 11.068 1.00 0.00 C +ATOM 220 H3' A A 7 -5.781 -3.945 11.229 1.00 0.00 H +ATOM 221 C2' A A 7 -5.249 -2.192 10.184 1.00 0.00 C +ATOM 222 H2' A A 7 -5.869 -2.571 9.359 1.00 0.00 H +ATOM 223 O2' A A 7 -5.892 -1.094 10.766 1.00 0.00 O +ATOM 224 HO2' A A 7 -6.034 -0.346 10.131 1.00 0.00 H +ATOM 225 O3' A A 7 -4.610 -2.841 12.403 1.00 0.00 O +ATOM 226 P A A 8 -4.289 -3.864 13.657 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.255 -4.987 13.713 1.00 0.00 O +ATOM 228 OP2 A A 8 -4.214 -3.112 14.905 1.00 0.00 O +ATOM 229 O5' A A 8 -2.845 -4.319 13.194 1.00 0.00 O +ATOM 230 C5' A A 8 -1.735 -3.332 12.981 1.00 0.00 C +ATOM 231 H5' A A 8 -1.653 -2.838 13.994 1.00 0.00 H +ATOM 232 H5'' A A 8 -2.150 -2.877 12.065 1.00 0.00 H +ATOM 233 C4' A A 8 -0.373 -4.006 12.580 1.00 0.00 C +ATOM 234 H4' A A 8 -0.177 -4.774 13.398 1.00 0.00 H +ATOM 235 O4' A A 8 -0.375 -4.703 11.316 1.00 0.00 O +ATOM 236 C1' A A 8 0.756 -4.471 10.536 1.00 0.00 C +ATOM 237 H1' A A 8 1.238 -5.475 10.267 1.00 0.00 H +ATOM 238 N9 A A 8 0.438 -3.790 9.281 1.00 0.00 N +ATOM 239 C8 A A 8 0.155 -2.459 9.100 1.00 0.00 C +ATOM 240 H8 A A 8 0.054 -1.775 9.953 1.00 0.00 H +ATOM 241 N7 A A 8 -0.101 -2.051 7.897 1.00 0.00 N +ATOM 242 C5 A A 8 -0.101 -3.304 7.213 1.00 0.00 C +ATOM 243 C6 A A 8 -0.229 -3.608 5.859 1.00 0.00 C +ATOM 244 N6 A A 8 -0.552 -2.829 4.856 1.00 0.00 N +ATOM 245 H61 A A 8 -0.816 -3.235 3.940 1.00 0.00 H +ATOM 246 H62 A A 8 -0.811 -1.932 5.283 1.00 0.00 H +ATOM 247 N1 A A 8 0.098 -4.908 5.444 1.00 0.00 N +ATOM 248 C2 A A 8 0.411 -5.730 6.411 1.00 0.00 C +ATOM 249 H2 A A 8 0.521 -6.693 6.069 1.00 0.00 H +ATOM 250 N3 A A 8 0.466 -5.604 7.671 1.00 0.00 N +ATOM 251 C4 A A 8 0.406 -4.304 7.993 1.00 0.00 C +ATOM 252 C3' A A 8 0.784 -3.044 12.423 1.00 0.00 C +ATOM 253 H3' A A 8 0.395 -2.130 12.029 1.00 0.00 H +ATOM 254 C2' A A 8 1.721 -3.694 11.365 1.00 0.00 C +ATOM 255 H2' A A 8 2.489 -2.964 10.925 1.00 0.00 H +ATOM 256 O2' A A 8 2.652 -4.602 11.940 1.00 0.00 O +ATOM 257 HO2' A A 8 2.866 -5.148 11.228 1.00 0.00 H +ATOM 258 O3' A A 8 1.463 -2.798 13.670 1.00 0.00 O +ATOM 259 HO3' A A 8 1.664 -1.854 13.856 1.00 0.00 H +TER 260 A A 8 +ATOM 261 HO5' A B 1 3.386 5.937 7.772 1.00 0.00 H +ATOM 262 O5' A B 1 3.380 6.751 7.380 1.00 0.00 O +ATOM 263 C5' A B 1 2.262 7.091 6.588 1.00 0.00 C +ATOM 264 H5' A B 1 2.024 6.439 5.779 1.00 0.00 H +ATOM 265 H5'' A B 1 2.283 8.126 6.282 1.00 0.00 H +ATOM 266 C4' A B 1 0.851 7.126 7.280 1.00 0.00 C +ATOM 267 H4' A B 1 0.163 7.710 6.694 1.00 0.00 H +ATOM 268 O4' A B 1 0.178 5.773 7.088 1.00 0.00 O +ATOM 269 C1' A B 1 0.666 4.990 8.197 1.00 0.00 C +ATOM 270 H1' A B 1 -0.260 4.693 8.544 1.00 0.00 H +ATOM 271 N9 A B 1 1.307 3.672 7.804 1.00 0.00 N +ATOM 272 C8 A B 1 2.547 3.146 8.143 1.00 0.00 C +ATOM 273 H8 A B 1 3.210 3.678 8.782 1.00 0.00 H +ATOM 274 N7 A B 1 2.786 2.016 7.579 1.00 0.00 N +ATOM 275 C5 A B 1 1.780 1.798 6.674 1.00 0.00 C +ATOM 276 C6 A B 1 1.420 0.788 5.829 1.00 0.00 C +ATOM 277 N6 A B 1 2.266 -0.182 5.376 1.00 0.00 N +ATOM 278 H61 A B 1 1.806 -0.946 4.679 1.00 0.00 H +ATOM 279 H62 A B 1 2.794 -0.471 6.163 1.00 0.00 H +ATOM 280 N1 A B 1 0.330 0.848 5.124 1.00 0.00 N +ATOM 281 C2 A B 1 -0.471 1.772 5.320 1.00 0.00 C +ATOM 282 H2 A B 1 -1.082 1.690 4.457 1.00 0.00 H +ATOM 283 N3 A B 1 -0.336 2.820 6.095 1.00 0.00 N +ATOM 284 C4 A B 1 0.789 2.812 6.843 1.00 0.00 C +ATOM 285 C3' A B 1 0.993 7.351 8.821 1.00 0.00 C +ATOM 286 H3' A B 1 1.774 8.031 9.068 1.00 0.00 H +ATOM 287 C2' A B 1 1.276 5.899 9.254 1.00 0.00 C +ATOM 288 H2' A B 1 2.372 5.773 9.104 1.00 0.00 H +ATOM 289 O2' A B 1 0.795 5.575 10.647 1.00 0.00 O +ATOM 290 HO2' A B 1 1.187 4.786 10.783 1.00 0.00 H +ATOM 291 O3' A B 1 -0.281 7.820 9.206 1.00 0.00 O +ATOM 292 P A B 2 -0.682 9.397 9.308 1.00 0.00 P +ATOM 293 OP1 A B 2 0.574 10.091 9.602 1.00 0.00 O +ATOM 294 OP2 A B 2 -1.788 9.558 10.286 1.00 0.00 O +ATOM 295 O5' A B 2 -1.216 9.697 7.832 1.00 0.00 O +ATOM 296 C5' A B 2 -0.360 10.357 6.869 1.00 0.00 C +ATOM 297 H5' A B 2 0.582 9.639 6.755 1.00 0.00 H +ATOM 298 H5'' A B 2 -0.117 11.428 7.244 1.00 0.00 H +ATOM 299 C4' A B 2 -1.163 10.577 5.586 1.00 0.00 C +ATOM 300 H4' A B 2 -0.391 10.954 4.971 1.00 0.00 H +ATOM 301 O4' A B 2 -1.549 9.378 4.896 1.00 0.00 O +ATOM 302 C1' A B 2 -3.008 9.341 4.843 1.00 0.00 C +ATOM 303 H1' A B 2 -3.383 9.725 3.803 1.00 0.00 H +ATOM 304 N9 A B 2 -3.443 7.893 4.999 1.00 0.00 N +ATOM 305 C8 A B 2 -2.876 6.963 5.759 1.00 0.00 C +ATOM 306 H8 A B 2 -2.085 7.102 6.591 1.00 0.00 H +ATOM 307 N7 A B 2 -3.220 5.707 5.487 1.00 0.00 N +ATOM 308 C5 A B 2 -4.223 5.876 4.565 1.00 0.00 C +ATOM 309 C6 A B 2 -5.129 5.082 3.856 1.00 0.00 C +ATOM 310 N6 A B 2 -5.343 3.794 4.138 1.00 0.00 N +ATOM 311 H61 A B 2 -5.806 3.385 3.328 1.00 0.00 H +ATOM 312 H62 A B 2 -4.701 3.407 4.742 1.00 0.00 H +ATOM 313 N1 A B 2 -5.941 5.562 2.833 1.00 0.00 N +ATOM 314 C2 A B 2 -5.858 6.826 2.660 1.00 0.00 C +ATOM 315 H2 A B 2 -6.462 7.191 1.909 1.00 0.00 H +ATOM 316 N3 A B 2 -5.163 7.709 3.291 1.00 0.00 N +ATOM 317 C4 A B 2 -4.275 7.174 4.126 1.00 0.00 C +ATOM 318 C3' A B 2 -2.366 11.463 5.739 1.00 0.00 C +ATOM 319 H3' A B 2 -2.255 11.916 6.713 1.00 0.00 H +ATOM 320 C2' A B 2 -3.440 10.378 5.875 1.00 0.00 C +ATOM 321 H2' A B 2 -3.454 9.918 6.810 1.00 0.00 H +ATOM 322 O2' A B 2 -4.817 10.925 5.662 1.00 0.00 O +ATOM 323 HO2' A B 2 -5.027 10.924 4.658 1.00 0.00 H +ATOM 324 O3' A B 2 -2.645 12.332 4.648 1.00 0.00 O +ATOM 325 P A B 3 -1.691 13.442 4.100 1.00 0.00 P +ATOM 326 OP1 A B 3 -0.573 13.751 5.013 1.00 0.00 O +ATOM 327 OP2 A B 3 -2.504 14.628 3.637 1.00 0.00 O +ATOM 328 O5' A B 3 -0.992 12.803 2.833 1.00 0.00 O +ATOM 329 C5' A B 3 -1.805 12.018 1.891 1.00 0.00 C +ATOM 330 H5' A B 3 -2.685 12.732 1.771 1.00 0.00 H +ATOM 331 H5'' A B 3 -2.267 11.278 2.602 1.00 0.00 H +ATOM 332 C4' A B 3 -1.129 11.581 0.631 1.00 0.00 C +ATOM 333 H4' A B 3 -0.634 12.450 0.300 1.00 0.00 H +ATOM 334 O4' A B 3 -0.082 10.560 0.858 1.00 0.00 O +ATOM 335 C1' A B 3 -0.333 9.354 -0.037 1.00 0.00 C +ATOM 336 H1' A B 3 0.706 9.018 -0.405 1.00 0.00 H +ATOM 337 N9 A B 3 -0.783 8.160 0.705 1.00 0.00 N +ATOM 338 C8 A B 3 -2.073 7.744 0.921 1.00 0.00 C +ATOM 339 H8 A B 3 -3.078 7.996 0.384 1.00 0.00 H +ATOM 340 N7 A B 3 -2.207 6.850 1.880 1.00 0.00 N +ATOM 341 C5 A B 3 -0.811 6.648 2.216 1.00 0.00 C +ATOM 342 C6 A B 3 -0.182 5.763 3.155 1.00 0.00 C +ATOM 343 N6 A B 3 -0.721 5.012 4.029 1.00 0.00 N +ATOM 344 H61 A B 3 -0.099 4.687 4.708 1.00 0.00 H +ATOM 345 H62 A B 3 -1.824 4.984 4.128 1.00 0.00 H +ATOM 346 N1 A B 3 1.203 5.730 3.136 1.00 0.00 N +ATOM 347 C2 A B 3 1.911 6.399 2.245 1.00 0.00 C +ATOM 348 H2 A B 3 3.006 6.434 2.235 1.00 0.00 H +ATOM 349 N3 A B 3 1.500 7.320 1.497 1.00 0.00 N +ATOM 350 C4 A B 3 0.072 7.396 1.486 1.00 0.00 C +ATOM 351 C3' A B 3 -2.110 10.849 -0.286 1.00 0.00 C +ATOM 352 H3' A B 3 -2.558 10.137 0.419 1.00 0.00 H +ATOM 353 C2' A B 3 -1.263 9.957 -1.078 1.00 0.00 C +ATOM 354 H2' A B 3 -1.788 9.072 -1.537 1.00 0.00 H +ATOM 355 O2' A B 3 -0.416 10.747 -1.937 1.00 0.00 O +ATOM 356 HO2' A B 3 -0.833 11.605 -1.985 1.00 0.00 H +ATOM 357 O3' A B 3 -3.056 11.688 -0.899 1.00 0.00 O +ATOM 358 HO3' A B 3 -3.454 11.290 -1.738 1.00 0.00 H +TER 359 A B 3 +ATOM 360 HO5' C C 1 4.661 -5.595 -10.906 1.00 0.00 H +ATOM 361 O5' C C 1 4.200 -6.451 -10.758 1.00 0.00 O +ATOM 362 C5' C C 1 2.972 -6.282 -11.490 1.00 0.00 C +ATOM 363 H5' C C 1 2.513 -7.279 -11.507 1.00 0.00 H +ATOM 364 H5'' C C 1 3.376 -6.125 -12.478 1.00 0.00 H +ATOM 365 C4' C C 1 2.081 -5.079 -11.114 1.00 0.00 C +ATOM 366 H4' C C 1 1.152 -5.031 -11.690 1.00 0.00 H +ATOM 367 O4' C C 1 1.571 -5.325 -9.808 1.00 0.00 O +ATOM 368 C1' C C 1 1.061 -4.073 -9.378 1.00 0.00 C +ATOM 369 H1' C C 1 0.258 -3.848 -10.081 1.00 0.00 H +ATOM 370 N1 C C 1 0.431 -4.102 -7.969 1.00 0.00 N +ATOM 371 C6 C C 1 0.979 -3.179 -6.963 1.00 0.00 C +ATOM 372 H6 C C 1 1.883 -2.568 -7.012 1.00 0.00 H +ATOM 373 C5 C C 1 0.338 -3.189 -5.727 1.00 0.00 C +ATOM 374 H5 C C 1 0.759 -2.419 -4.987 1.00 0.00 H +ATOM 375 C4 C C 1 -0.686 -3.992 -5.482 1.00 0.00 C +ATOM 376 N4 C C 1 -1.286 -3.984 -4.309 1.00 0.00 N +ATOM 377 H41 C C 1 -2.192 -4.523 -4.193 1.00 0.00 H +ATOM 378 H42 C C 1 -1.169 -3.304 -3.651 1.00 0.00 H +ATOM 379 N3 C C 1 -1.258 -4.789 -6.408 1.00 0.00 N +ATOM 380 C2 C C 1 -0.710 -4.824 -7.678 1.00 0.00 C +ATOM 381 O2 C C 1 -1.191 -5.559 -8.521 1.00 0.00 O +ATOM 382 C3' C C 1 2.641 -3.704 -11.139 1.00 0.00 C +ATOM 383 H3' C C 1 3.781 -3.634 -11.206 1.00 0.00 H +ATOM 384 C2' C C 1 2.272 -3.208 -9.676 1.00 0.00 C +ATOM 385 H2' C C 1 3.013 -3.347 -8.911 1.00 0.00 H +ATOM 386 O2' C C 1 2.065 -1.776 -9.644 1.00 0.00 O +ATOM 387 HO2' C C 1 1.437 -1.472 -8.831 1.00 0.00 H +ATOM 388 O3' C C 1 2.076 -2.842 -12.141 1.00 0.00 O +ATOM 389 P C C 2 2.350 -2.948 -13.711 1.00 0.00 P +ATOM 390 OP1 C C 2 1.642 -4.078 -14.290 1.00 0.00 O +ATOM 391 OP2 C C 2 3.791 -2.835 -13.909 1.00 0.00 O +ATOM 392 O5' C C 2 1.680 -1.662 -14.330 1.00 0.00 O +ATOM 393 C5' C C 2 2.227 -0.325 -14.207 1.00 0.00 C +ATOM 394 H5' C C 2 3.041 -0.211 -14.880 1.00 0.00 H +ATOM 395 H5'' C C 2 2.551 -0.155 -13.286 1.00 0.00 H +ATOM 396 C4' C C 2 1.233 0.698 -14.622 1.00 0.00 C +ATOM 397 H4' C C 2 1.078 0.425 -15.625 1.00 0.00 H +ATOM 398 O4' C C 2 -0.007 0.580 -13.802 1.00 0.00 O +ATOM 399 C1' C C 2 -0.446 1.886 -13.436 1.00 0.00 C +ATOM 400 H1' C C 2 -1.533 1.949 -13.713 1.00 0.00 H +ATOM 401 N1 C C 2 -0.386 2.148 -11.968 1.00 0.00 N +ATOM 402 C6 C C 2 0.200 1.189 -11.055 1.00 0.00 C +ATOM 403 H6 C C 2 0.698 0.323 -11.409 1.00 0.00 H +ATOM 404 C5 C C 2 0.233 1.421 -9.724 1.00 0.00 C +ATOM 405 H5 C C 2 0.665 0.690 -9.010 1.00 0.00 H +ATOM 406 C4 C C 2 -0.347 2.595 -9.209 1.00 0.00 C +ATOM 407 N4 C C 2 -0.245 2.976 -8.003 1.00 0.00 N +ATOM 408 H41 C C 2 -0.577 3.918 -7.823 1.00 0.00 H +ATOM 409 H42 C C 2 0.078 2.355 -7.266 1.00 0.00 H +ATOM 410 N3 C C 2 -0.861 3.480 -10.070 1.00 0.00 N +ATOM 411 C2 C C 2 -1.077 3.198 -11.413 1.00 0.00 C +ATOM 412 O2 C C 2 -1.872 3.866 -11.995 1.00 0.00 O +ATOM 413 C3' C C 2 1.679 2.130 -14.475 1.00 0.00 C +ATOM 414 H3' C C 2 2.321 2.264 -13.622 1.00 0.00 H +ATOM 415 C2' C C 2 0.320 2.903 -14.245 1.00 0.00 C +ATOM 416 H2' C C 2 0.411 3.917 -13.658 1.00 0.00 H +ATOM 417 O2' C C 2 -0.536 3.048 -15.390 1.00 0.00 O +ATOM 418 HO2' C C 2 -0.270 2.105 -15.712 1.00 0.00 H +ATOM 419 O3' C C 2 2.289 2.503 -15.705 1.00 0.00 O +ATOM 420 P C C 3 3.482 3.632 -15.689 1.00 0.00 P +ATOM 421 OP1 C C 3 3.253 4.673 -14.634 1.00 0.00 O +ATOM 422 OP2 C C 3 3.628 4.115 -17.111 1.00 0.00 O +ATOM 423 O5' C C 3 4.755 2.855 -15.205 1.00 0.00 O +ATOM 424 C5' C C 3 5.066 2.661 -13.863 1.00 0.00 C +ATOM 425 H5' C C 3 4.924 1.428 -13.642 1.00 0.00 H +ATOM 426 H5'' C C 3 4.467 3.329 -13.331 1.00 0.00 H +ATOM 427 C4' C C 3 6.453 3.125 -13.443 1.00 0.00 C +ATOM 428 H4' C C 3 6.366 4.193 -13.746 1.00 0.00 H +ATOM 429 O4' C C 3 6.599 3.046 -11.996 1.00 0.00 O +ATOM 430 C1' C C 3 7.866 2.463 -11.713 1.00 0.00 C +ATOM 431 H1' C C 3 8.632 3.306 -11.627 1.00 0.00 H +ATOM 432 N1 C C 3 7.636 1.587 -10.472 1.00 0.00 N +ATOM 433 C6 C C 3 6.540 0.798 -10.356 1.00 0.00 C +ATOM 434 H6 C C 3 5.800 0.833 -11.211 1.00 0.00 H +ATOM 435 C5 C C 3 6.275 0.123 -9.226 1.00 0.00 C +ATOM 436 H5 C C 3 5.385 -0.504 -9.061 1.00 0.00 H +ATOM 437 C4 C C 3 7.253 0.387 -8.143 1.00 0.00 C +ATOM 438 N4 C C 3 6.885 -0.348 -7.057 1.00 0.00 N +ATOM 439 H41 C C 3 7.400 -0.054 -6.206 1.00 0.00 H +ATOM 440 H42 C C 3 6.078 -0.778 -7.020 1.00 0.00 H +ATOM 441 N3 C C 3 8.248 1.072 -8.265 1.00 0.00 N +ATOM 442 C2 C C 3 8.454 1.853 -9.418 1.00 0.00 C +ATOM 443 O2 C C 3 9.440 2.505 -9.494 1.00 0.00 O +ATOM 444 C3' C C 3 7.554 2.346 -14.110 1.00 0.00 C +ATOM 445 H3' C C 3 7.209 1.779 -14.933 1.00 0.00 H +ATOM 446 C2' C C 3 8.165 1.550 -12.950 1.00 0.00 C +ATOM 447 H2' C C 3 7.624 0.532 -12.884 1.00 0.00 H +ATOM 448 O2' C C 3 9.559 1.189 -13.079 1.00 0.00 O +ATOM 449 HO2' C C 3 9.840 0.646 -12.375 1.00 0.00 H +ATOM 450 O3' C C 3 8.433 3.315 -14.719 1.00 0.00 O +ATOM 451 HO3' C C 3 8.737 3.847 -13.956 1.00 0.00 H +TER 452 C C 3 +ATOM 453 HO5' G D 1 12.575 4.384 5.310 1.00 0.00 H +ATOM 454 O5' G D 1 12.953 5.028 4.758 1.00 0.00 O +ATOM 455 C5' G D 1 12.018 5.712 3.927 1.00 0.00 C +ATOM 456 H5' G D 1 11.675 4.822 3.290 1.00 0.00 H +ATOM 457 H5'' G D 1 12.526 6.640 3.445 1.00 0.00 H +ATOM 458 C4' G D 1 10.859 6.356 4.794 1.00 0.00 C +ATOM 459 H4' G D 1 10.212 6.872 4.118 1.00 0.00 H +ATOM 460 O4' G D 1 10.054 5.256 5.346 1.00 0.00 O +ATOM 461 C1' G D 1 9.582 5.677 6.649 1.00 0.00 C +ATOM 462 H1' G D 1 8.769 6.457 6.562 1.00 0.00 H +ATOM 463 N9 G D 1 9.069 4.410 7.279 1.00 0.00 N +ATOM 464 C8 G D 1 9.721 3.542 8.223 1.00 0.00 C +ATOM 465 H8 G D 1 10.624 3.747 8.607 1.00 0.00 H +ATOM 466 N7 G D 1 9.124 2.496 8.521 1.00 0.00 N +ATOM 467 C5 G D 1 7.950 2.629 7.893 1.00 0.00 C +ATOM 468 C6 G D 1 6.766 1.814 7.809 1.00 0.00 C +ATOM 469 O6 G D 1 6.424 0.913 8.612 1.00 0.00 O +ATOM 470 N1 G D 1 5.824 2.230 6.989 1.00 0.00 N +ATOM 471 H1 G D 1 5.021 1.668 6.989 1.00 0.00 H +ATOM 472 C2 G D 1 5.710 3.480 6.476 1.00 0.00 C +ATOM 473 N2 G D 1 4.586 3.899 6.006 1.00 0.00 N +ATOM 474 H21 G D 1 4.419 4.851 5.964 1.00 0.00 H +ATOM 475 H22 G D 1 3.862 3.288 6.066 1.00 0.00 H +ATOM 476 N3 G D 1 6.696 4.397 6.543 1.00 0.00 N +ATOM 477 C4 G D 1 7.869 3.825 7.136 1.00 0.00 C +ATOM 478 C3' G D 1 11.421 7.034 6.006 1.00 0.00 C +ATOM 479 H3' G D 1 12.600 6.896 6.008 1.00 0.00 H +ATOM 480 C2' G D 1 10.941 6.065 7.223 1.00 0.00 C +ATOM 481 H2' G D 1 11.626 5.244 7.119 1.00 0.00 H +ATOM 482 O2' G D 1 11.073 6.564 8.549 1.00 0.00 O +ATOM 483 HO2' G D 1 11.886 6.904 8.850 1.00 0.00 H +ATOM 484 O3' G D 1 10.947 8.389 6.132 1.00 0.00 O +ATOM 485 P G D 2 11.628 9.628 5.387 1.00 0.00 P +ATOM 486 OP1 G D 2 12.490 9.140 4.283 1.00 0.00 O +ATOM 487 OP2 G D 2 12.169 10.581 6.325 1.00 0.00 O +ATOM 488 O5' G D 2 10.341 10.411 4.729 1.00 0.00 O +ATOM 489 C5' G D 2 9.851 10.039 3.445 1.00 0.00 C +ATOM 490 H5' G D 2 9.402 9.040 3.421 1.00 0.00 H +ATOM 491 H5'' G D 2 10.771 9.955 2.817 1.00 0.00 H +ATOM 492 C4' G D 2 8.817 10.889 2.640 1.00 0.00 C +ATOM 493 H4' G D 2 8.503 10.457 1.800 1.00 0.00 H +ATOM 494 O4' G D 2 7.693 10.974 3.457 1.00 0.00 O +ATOM 495 C1' G D 2 7.289 12.395 3.209 1.00 0.00 C +ATOM 496 H1' G D 2 6.698 12.507 2.295 1.00 0.00 H +ATOM 497 N9 G D 2 6.341 12.703 4.330 1.00 0.00 N +ATOM 498 C8 G D 2 6.726 13.481 5.406 1.00 0.00 C +ATOM 499 H8 G D 2 7.745 13.624 5.688 1.00 0.00 H +ATOM 500 N7 G D 2 5.720 13.977 6.117 1.00 0.00 N +ATOM 501 C5 G D 2 4.510 13.577 5.388 1.00 0.00 C +ATOM 502 C6 G D 2 3.127 13.880 5.661 1.00 0.00 C +ATOM 503 O6 G D 2 2.731 14.616 6.495 1.00 0.00 O +ATOM 504 N1 G D 2 2.277 13.326 4.639 1.00 0.00 N +ATOM 505 H1 G D 2 1.241 13.215 4.740 1.00 0.00 H +ATOM 506 C2 G D 2 2.770 12.511 3.624 1.00 0.00 C +ATOM 507 N2 G D 2 1.945 11.962 2.868 1.00 0.00 N +ATOM 508 H21 G D 2 0.974 12.108 2.945 1.00 0.00 H +ATOM 509 H22 G D 2 2.229 11.325 2.243 1.00 0.00 H +ATOM 510 N3 G D 2 4.080 12.274 3.415 1.00 0.00 N +ATOM 511 C4 G D 2 4.947 12.773 4.359 1.00 0.00 C +ATOM 512 C3' G D 2 9.339 12.286 2.253 1.00 0.00 C +ATOM 513 H3' G D 2 10.324 12.570 2.235 1.00 0.00 H +ATOM 514 C2' G D 2 8.509 13.134 3.265 1.00 0.00 C +ATOM 515 H2' G D 2 9.126 12.802 4.139 1.00 0.00 H +ATOM 516 O2' G D 2 8.350 14.568 3.154 1.00 0.00 O +ATOM 517 HO2' G D 2 9.109 14.885 3.356 1.00 0.00 H +ATOM 518 O3' G D 2 8.919 12.720 0.932 1.00 0.00 O +ATOM 519 P G D 3 9.852 12.736 -0.310 1.00 0.00 P +ATOM 520 OP1 G D 3 10.886 11.765 -0.108 1.00 0.00 O +ATOM 521 OP2 G D 3 10.266 14.084 -0.612 1.00 0.00 O +ATOM 522 O5' G D 3 8.968 12.284 -1.586 1.00 0.00 O +ATOM 523 C5' G D 3 8.353 11.045 -1.641 1.00 0.00 C +ATOM 524 H5' G D 3 7.253 10.942 -1.203 1.00 0.00 H +ATOM 525 H5'' G D 3 9.005 10.340 -1.209 1.00 0.00 H +ATOM 526 C4' G D 3 7.960 10.587 -3.073 1.00 0.00 C +ATOM 527 H4' G D 3 8.859 10.835 -3.569 1.00 0.00 H +ATOM 528 O4' G D 3 7.689 9.202 -3.159 1.00 0.00 O +ATOM 529 C1' G D 3 6.787 8.881 -4.229 1.00 0.00 C +ATOM 530 H1' G D 3 7.362 8.606 -5.120 1.00 0.00 H +ATOM 531 N9 G D 3 5.823 7.762 -3.815 1.00 0.00 N +ATOM 532 C8 G D 3 5.847 6.478 -4.382 1.00 0.00 C +ATOM 533 H8 G D 3 6.571 6.062 -5.041 1.00 0.00 H +ATOM 534 N7 G D 3 4.962 5.666 -3.865 1.00 0.00 N +ATOM 535 C5 G D 3 4.211 6.402 -2.976 1.00 0.00 C +ATOM 536 C6 G D 3 3.142 6.106 -2.001 1.00 0.00 C +ATOM 537 O6 G D 3 2.616 5.041 -1.725 1.00 0.00 O +ATOM 538 N1 G D 3 2.913 7.145 -1.087 1.00 0.00 N +ATOM 539 H1 G D 3 2.306 6.951 -0.305 1.00 0.00 H +ATOM 540 C2 G D 3 3.567 8.284 -1.080 1.00 0.00 C +ATOM 541 N2 G D 3 3.509 8.937 -0.018 1.00 0.00 N +ATOM 542 H21 G D 3 2.909 8.564 0.643 1.00 0.00 H +ATOM 543 H22 G D 3 4.366 9.550 0.021 1.00 0.00 H +ATOM 544 N3 G D 3 4.575 8.581 -1.889 1.00 0.00 N +ATOM 545 C4 G D 3 4.795 7.709 -2.882 1.00 0.00 C +ATOM 546 C3' G D 3 6.559 11.211 -3.648 1.00 0.00 C +ATOM 547 H3' G D 3 5.807 11.166 -2.900 1.00 0.00 H +ATOM 548 C2' G D 3 6.074 10.228 -4.723 1.00 0.00 C +ATOM 549 H2' G D 3 4.980 9.975 -4.758 1.00 0.00 H +ATOM 550 O2' G D 3 6.635 10.373 -6.048 1.00 0.00 O +ATOM 551 HO2' G D 3 6.236 9.837 -6.514 1.00 0.00 H +ATOM 552 O3' G D 3 6.719 12.430 -4.109 1.00 0.00 O +ATOM 553 HO3' G D 3 5.861 12.655 -4.520 1.00 0.00 H +TER 554 G D 3 +ATOM 555 HO5' U E 1 4.421 -12.784 0.283 1.00 0.00 H +ATOM 556 O5' U E 1 4.918 -12.401 -0.427 1.00 0.00 O +ATOM 557 C5' U E 1 6.000 -11.595 0.113 1.00 0.00 C +ATOM 558 H5' U E 1 5.832 -10.484 0.146 1.00 0.00 H +ATOM 559 H5'' U E 1 6.818 -12.069 -0.465 1.00 0.00 H +ATOM 560 C4' U E 1 6.328 -11.737 1.590 1.00 0.00 C +ATOM 561 H4' U E 1 7.393 -11.443 1.648 1.00 0.00 H +ATOM 562 O4' U E 1 5.616 -10.925 2.453 1.00 0.00 O +ATOM 563 C1' U E 1 4.590 -11.737 3.002 1.00 0.00 C +ATOM 564 H1' U E 1 4.584 -11.316 4.094 1.00 0.00 H +ATOM 565 N1 U E 1 3.218 -11.391 2.316 1.00 0.00 N +ATOM 566 C6 U E 1 3.179 -10.486 1.297 1.00 0.00 C +ATOM 567 H6 U E 1 4.088 -9.848 1.012 1.00 0.00 H +ATOM 568 C5 U E 1 2.017 -10.331 0.611 1.00 0.00 C +ATOM 569 H5 U E 1 1.877 -9.535 -0.254 1.00 0.00 H +ATOM 570 C4 U E 1 0.767 -10.905 1.050 1.00 0.00 C +ATOM 571 O4 U E 1 -0.324 -11.028 0.471 1.00 0.00 O +ATOM 572 N3 U E 1 0.968 -11.691 2.109 1.00 0.00 N +ATOM 573 H3 U E 1 0.050 -12.226 2.349 1.00 0.00 H +ATOM 574 C2 U E 1 2.022 -11.949 2.783 1.00 0.00 C +ATOM 575 O2 U E 1 2.006 -12.892 3.646 1.00 0.00 O +ATOM 576 C3' U E 1 6.385 -13.179 2.050 1.00 0.00 C +ATOM 577 H3' U E 1 6.316 -13.788 1.187 1.00 0.00 H +ATOM 578 C2' U E 1 5.048 -13.180 2.870 1.00 0.00 C +ATOM 579 H2' U E 1 4.377 -13.736 2.351 1.00 0.00 H +ATOM 580 O2' U E 1 5.022 -13.903 4.124 1.00 0.00 O +ATOM 581 HO2' U E 1 4.202 -13.865 4.552 1.00 0.00 H +ATOM 582 O3' U E 1 7.609 -13.326 2.833 1.00 0.00 O +ATOM 583 P U E 2 9.050 -13.723 2.131 1.00 0.00 P +ATOM 584 OP1 U E 2 8.933 -15.073 1.491 1.00 0.00 O +ATOM 585 OP2 U E 2 10.137 -13.627 3.098 1.00 0.00 O +ATOM 586 O5' U E 2 9.264 -12.675 0.876 1.00 0.00 O +ATOM 587 C5' U E 2 10.014 -11.492 1.015 1.00 0.00 C +ATOM 588 H5' U E 2 11.191 -11.675 0.721 1.00 0.00 H +ATOM 589 H5'' U E 2 10.020 -11.066 2.082 1.00 0.00 H +ATOM 590 C4' U E 2 9.613 -10.218 0.156 1.00 0.00 C +ATOM 591 H4' U E 2 9.222 -10.582 -0.877 1.00 0.00 H +ATOM 592 O4' U E 2 8.550 -9.595 0.889 1.00 0.00 O +ATOM 593 C1' U E 2 8.499 -8.239 0.411 1.00 0.00 C +ATOM 594 H1' U E 2 7.905 -8.335 -0.495 1.00 0.00 H +ATOM 595 N1 U E 2 7.895 -7.291 1.374 1.00 0.00 N +ATOM 596 C6 U E 2 6.673 -6.618 1.136 1.00 0.00 C +ATOM 597 H6 U E 2 6.056 -6.815 0.291 1.00 0.00 H +ATOM 598 C5 U E 2 6.233 -5.690 2.025 1.00 0.00 C +ATOM 599 H5 U E 2 5.188 -5.351 1.803 1.00 0.00 H +ATOM 600 C4 U E 2 6.948 -5.330 3.254 1.00 0.00 C +ATOM 601 O4 U E 2 6.553 -4.648 4.124 1.00 0.00 O +ATOM 602 N3 U E 2 8.159 -6.028 3.361 1.00 0.00 N +ATOM 603 H3 U E 2 8.610 -6.093 4.226 1.00 0.00 H +ATOM 604 C2 U E 2 8.627 -6.899 2.480 1.00 0.00 C +ATOM 605 O2 U E 2 9.759 -7.447 2.774 1.00 0.00 O +ATOM 606 C3' U E 2 10.707 -9.193 0.113 1.00 0.00 C +ATOM 607 H3' U E 2 11.216 -9.102 1.000 1.00 0.00 H +ATOM 608 C2' U E 2 9.919 -7.907 -0.166 1.00 0.00 C +ATOM 609 H2' U E 2 10.353 -7.036 0.360 1.00 0.00 H +ATOM 610 O2' U E 2 9.657 -7.618 -1.563 1.00 0.00 O +ATOM 611 HO2' U E 2 8.735 -7.515 -1.582 1.00 0.00 H +ATOM 612 O3' U E 2 11.589 -9.533 -0.966 1.00 0.00 O +ATOM 613 P U E 3 13.118 -9.176 -0.985 1.00 0.00 P +ATOM 614 OP1 U E 3 13.686 -9.530 -2.391 1.00 0.00 O +ATOM 615 OP2 U E 3 13.834 -9.760 0.197 1.00 0.00 O +ATOM 616 O5' U E 3 13.210 -7.548 -0.955 1.00 0.00 O +ATOM 617 C5' U E 3 12.590 -6.810 -1.969 1.00 0.00 C +ATOM 618 H5' U E 3 12.090 -5.952 -1.418 1.00 0.00 H +ATOM 619 H5'' U E 3 11.852 -7.322 -2.470 1.00 0.00 H +ATOM 620 C4' U E 3 13.538 -6.269 -3.011 1.00 0.00 C +ATOM 621 H4' U E 3 14.049 -7.088 -3.497 1.00 0.00 H +ATOM 622 O4' U E 3 12.694 -5.585 -3.984 1.00 0.00 O +ATOM 623 C1' U E 3 13.096 -4.213 -3.798 1.00 0.00 C +ATOM 624 H1' U E 3 13.791 -4.018 -4.628 1.00 0.00 H +ATOM 625 N1 U E 3 11.837 -3.366 -3.963 1.00 0.00 N +ATOM 626 C6 U E 3 10.673 -3.539 -3.156 1.00 0.00 C +ATOM 627 H6 U E 3 10.587 -4.232 -2.451 1.00 0.00 H +ATOM 628 C5 U E 3 9.630 -2.682 -3.292 1.00 0.00 C +ATOM 629 H5 U E 3 8.795 -2.742 -2.683 1.00 0.00 H +ATOM 630 C4 U E 3 9.675 -1.638 -4.345 1.00 0.00 C +ATOM 631 O4 U E 3 8.815 -0.847 -4.564 1.00 0.00 O +ATOM 632 N3 U E 3 10.718 -1.669 -5.190 1.00 0.00 N +ATOM 633 H3 U E 3 10.601 -1.017 -6.011 1.00 0.00 H +ATOM 634 C2 U E 3 11.766 -2.483 -5.096 1.00 0.00 C +ATOM 635 O2 U E 3 12.765 -2.294 -5.854 1.00 0.00 O +ATOM 636 C3' U E 3 14.556 -5.278 -2.496 1.00 0.00 C +ATOM 637 H3' U E 3 14.983 -5.482 -1.502 1.00 0.00 H +ATOM 638 C2' U E 3 13.790 -4.061 -2.432 1.00 0.00 C +ATOM 639 H2' U E 3 12.946 -3.996 -1.661 1.00 0.00 H +ATOM 640 O2' U E 3 14.417 -2.862 -2.400 1.00 0.00 O +ATOM 641 HO2' U E 3 14.875 -2.734 -3.233 1.00 0.00 H +ATOM 642 O3' U E 3 15.824 -5.230 -3.241 1.00 0.00 O +ATOM 643 HO3' U E 3 16.523 -5.008 -2.745 1.00 0.00 H +TER 644 U E 3 +ENDMDL +MODEL 2 +ATOM 1 HO5' A A 1 -16.635 -10.386 -2.726 1.00 0.00 H +ATOM 2 O5' A A 1 -16.430 -10.096 -1.838 1.00 0.00 O +ATOM 3 C5' A A 1 -15.901 -8.850 -2.206 1.00 0.00 C +ATOM 4 H5' A A 1 -16.211 -8.519 -3.290 1.00 0.00 H +ATOM 5 H5'' A A 1 -14.756 -8.920 -2.142 1.00 0.00 H +ATOM 6 C4' A A 1 -16.345 -7.612 -1.280 1.00 0.00 C +ATOM 7 H4' A A 1 -17.424 -7.686 -0.970 1.00 0.00 H +ATOM 8 O4' A A 1 -15.545 -7.707 -0.117 1.00 0.00 O +ATOM 9 C1' A A 1 -15.303 -6.351 0.379 1.00 0.00 C +ATOM 10 H1' A A 1 -15.698 -6.151 1.367 1.00 0.00 H +ATOM 11 N9 A A 1 -13.796 -6.191 0.426 1.00 0.00 N +ATOM 12 C8 A A 1 -12.810 -7.059 -0.109 1.00 0.00 C +ATOM 13 H8 A A 1 -12.994 -7.761 -0.852 1.00 0.00 H +ATOM 14 N7 A A 1 -11.622 -6.943 0.352 1.00 0.00 N +ATOM 15 C5 A A 1 -11.728 -5.768 1.133 1.00 0.00 C +ATOM 16 C6 A A 1 -10.847 -4.923 1.917 1.00 0.00 C +ATOM 17 N6 A A 1 -9.528 -5.029 1.983 1.00 0.00 N +ATOM 18 H61 A A 1 -9.055 -4.312 2.516 1.00 0.00 H +ATOM 19 H62 A A 1 -9.121 -5.391 1.093 1.00 0.00 H +ATOM 20 N1 A A 1 -11.287 -3.823 2.550 1.00 0.00 N +ATOM 21 C2 A A 1 -12.582 -3.566 2.415 1.00 0.00 C +ATOM 22 H2 A A 1 -12.877 -2.699 3.032 1.00 0.00 H +ATOM 23 N3 A A 1 -13.605 -4.309 1.937 1.00 0.00 N +ATOM 24 C4 A A 1 -13.042 -5.362 1.231 1.00 0.00 C +ATOM 25 C3' A A 1 -16.129 -6.227 -1.879 1.00 0.00 C +ATOM 26 H3' A A 1 -15.145 -6.143 -2.349 1.00 0.00 H +ATOM 27 C2' A A 1 -16.052 -5.387 -0.573 1.00 0.00 C +ATOM 28 H2' A A 1 -15.348 -4.487 -0.654 1.00 0.00 H +ATOM 29 O2' A A 1 -17.398 -5.083 0.023 1.00 0.00 O +ATOM 30 HO2' A A 1 -17.308 -4.238 0.517 1.00 0.00 H +ATOM 31 O3' A A 1 -17.224 -5.638 -2.681 1.00 0.00 O +ATOM 32 P A A 2 -17.398 -5.907 -4.272 1.00 0.00 P +ATOM 33 OP1 A A 2 -18.323 -4.842 -4.783 1.00 0.00 O +ATOM 34 OP2 A A 2 -17.897 -7.328 -4.405 1.00 0.00 O +ATOM 35 O5' A A 2 -15.884 -5.761 -4.917 1.00 0.00 O +ATOM 36 C5' A A 2 -15.140 -4.580 -4.830 1.00 0.00 C +ATOM 37 H5' A A 2 -14.252 -4.828 -4.151 1.00 0.00 H +ATOM 38 H5'' A A 2 -15.696 -3.757 -4.251 1.00 0.00 H +ATOM 39 C4' A A 2 -14.749 -4.101 -6.178 1.00 0.00 C +ATOM 40 H4' A A 2 -15.480 -4.430 -6.846 1.00 0.00 H +ATOM 41 O4' A A 2 -14.932 -2.694 -6.042 1.00 0.00 O +ATOM 42 C1' A A 2 -13.952 -1.939 -6.746 1.00 0.00 C +ATOM 43 H1' A A 2 -14.372 -1.239 -7.371 1.00 0.00 H +ATOM 44 N9 A A 2 -13.065 -1.114 -5.888 1.00 0.00 N +ATOM 45 C8 A A 2 -13.050 -0.845 -4.561 1.00 0.00 C +ATOM 46 H8 A A 2 -13.679 -1.418 -3.842 1.00 0.00 H +ATOM 47 N7 A A 2 -12.234 0.068 -4.210 1.00 0.00 N +ATOM 48 C5 A A 2 -11.540 0.399 -5.338 1.00 0.00 C +ATOM 49 C6 A A 2 -10.461 1.255 -5.576 1.00 0.00 C +ATOM 50 N6 A A 2 -9.659 1.761 -4.729 1.00 0.00 N +ATOM 51 H61 A A 2 -8.843 2.293 -4.975 1.00 0.00 H +ATOM 52 H62 A A 2 -9.776 1.416 -3.785 1.00 0.00 H +ATOM 53 N1 A A 2 -10.085 1.433 -6.881 1.00 0.00 N +ATOM 54 C2 A A 2 -10.768 0.808 -7.876 1.00 0.00 C +ATOM 55 H2 A A 2 -10.452 1.006 -8.869 1.00 0.00 H +ATOM 56 N3 A A 2 -11.817 0.041 -7.716 1.00 0.00 N +ATOM 57 C4 A A 2 -12.161 -0.159 -6.390 1.00 0.00 C +ATOM 58 C3' A A 2 -13.409 -4.300 -6.854 1.00 0.00 C +ATOM 59 H3' A A 2 -12.634 -4.351 -6.161 1.00 0.00 H +ATOM 60 C2' A A 2 -13.390 -2.969 -7.756 1.00 0.00 C +ATOM 61 H2' A A 2 -12.352 -2.658 -7.929 1.00 0.00 H +ATOM 62 O2' A A 2 -14.286 -2.783 -8.872 1.00 0.00 O +ATOM 63 HO2' A A 2 -13.883 -3.396 -9.344 1.00 0.00 H +ATOM 64 O3' A A 2 -13.332 -5.504 -7.638 1.00 0.00 O +ATOM 65 P A A 3 -11.825 -5.964 -8.337 1.00 0.00 P +ATOM 66 OP1 A A 3 -11.240 -4.828 -8.957 1.00 0.00 O +ATOM 67 OP2 A A 3 -12.077 -7.228 -9.131 1.00 0.00 O +ATOM 68 O5' A A 3 -11.022 -6.386 -6.950 1.00 0.00 O +ATOM 69 C5' A A 3 -9.988 -5.653 -6.336 1.00 0.00 C +ATOM 70 H5' A A 3 -10.319 -4.683 -6.239 1.00 0.00 H +ATOM 71 H5'' A A 3 -9.065 -5.535 -6.900 1.00 0.00 H +ATOM 72 C4' A A 3 -9.710 -6.256 -4.940 1.00 0.00 C +ATOM 73 H4' A A 3 -10.380 -7.074 -4.866 1.00 0.00 H +ATOM 74 O4' A A 3 -8.397 -6.658 -4.796 1.00 0.00 O +ATOM 75 C1' A A 3 -8.162 -6.788 -3.363 1.00 0.00 C +ATOM 76 H1' A A 3 -7.869 -7.745 -2.961 1.00 0.00 H +ATOM 77 N9 A A 3 -7.068 -5.864 -2.916 1.00 0.00 N +ATOM 78 C8 A A 3 -7.186 -4.554 -2.420 1.00 0.00 C +ATOM 79 H8 A A 3 -8.145 -4.123 -2.317 1.00 0.00 H +ATOM 80 N7 A A 3 -6.015 -4.151 -1.902 1.00 0.00 N +ATOM 81 C5 A A 3 -5.124 -5.226 -2.135 1.00 0.00 C +ATOM 82 C6 A A 3 -3.736 -5.509 -2.001 1.00 0.00 C +ATOM 83 N6 A A 3 -2.828 -4.697 -1.530 1.00 0.00 N +ATOM 84 H61 A A 3 -2.006 -5.075 -1.294 1.00 0.00 H +ATOM 85 H62 A A 3 -2.994 -3.674 -1.362 1.00 0.00 H +ATOM 86 N1 A A 3 -3.176 -6.664 -2.296 1.00 0.00 N +ATOM 87 C2 A A 3 -3.937 -7.545 -2.906 1.00 0.00 C +ATOM 88 H2 A A 3 -3.408 -8.320 -3.366 1.00 0.00 H +ATOM 89 N3 A A 3 -5.255 -7.454 -3.077 1.00 0.00 N +ATOM 90 C4 A A 3 -5.788 -6.278 -2.669 1.00 0.00 C +ATOM 91 C3' A A 3 -10.064 -5.427 -3.693 1.00 0.00 C +ATOM 92 H3' A A 3 -9.358 -4.508 -3.626 1.00 0.00 H +ATOM 93 C2' A A 3 -9.546 -6.416 -2.641 1.00 0.00 C +ATOM 94 H2' A A 3 -9.382 -6.020 -1.595 1.00 0.00 H +ATOM 95 O2' A A 3 -10.245 -7.676 -2.532 1.00 0.00 O +ATOM 96 HO2' A A 3 -9.836 -8.491 -2.793 1.00 0.00 H +ATOM 97 O3' A A 3 -11.338 -4.922 -3.520 1.00 0.00 O +ATOM 98 P C A 4 -11.616 -3.807 -2.432 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.894 -4.134 -1.220 1.00 0.00 O +ATOM 100 OP2 C A 4 -13.064 -3.565 -2.462 1.00 0.00 O +ATOM 101 O5' C A 4 -10.806 -2.609 -3.107 1.00 0.00 O +ATOM 102 C5' C A 4 -9.849 -1.661 -2.458 1.00 0.00 C +ATOM 103 H5' C A 4 -9.318 -1.149 -3.219 1.00 0.00 H +ATOM 104 H5'' C A 4 -9.152 -2.276 -1.953 1.00 0.00 H +ATOM 105 C4' C A 4 -10.259 -0.602 -1.442 1.00 0.00 C +ATOM 106 H4' C A 4 -11.020 0.072 -1.817 1.00 0.00 H +ATOM 107 O4' C A 4 -10.748 -1.159 -0.250 1.00 0.00 O +ATOM 108 C1' C A 4 -10.374 -0.311 0.907 1.00 0.00 C +ATOM 109 H1' C A 4 -11.321 0.098 1.460 1.00 0.00 H +ATOM 110 N1 C A 4 -9.572 -1.053 1.858 1.00 0.00 N +ATOM 111 C6 C A 4 -8.746 -2.086 1.371 1.00 0.00 C +ATOM 112 H6 C A 4 -8.906 -2.503 0.365 1.00 0.00 H +ATOM 113 C5 C A 4 -7.692 -2.527 2.126 1.00 0.00 C +ATOM 114 H5 C A 4 -6.846 -3.204 1.782 1.00 0.00 H +ATOM 115 C4 C A 4 -7.540 -1.864 3.394 1.00 0.00 C +ATOM 116 N4 C A 4 -6.398 -2.032 3.895 1.00 0.00 N +ATOM 117 H41 C A 4 -6.203 -1.361 4.581 1.00 0.00 H +ATOM 118 H42 C A 4 -5.592 -2.400 3.326 1.00 0.00 H +ATOM 119 N3 C A 4 -8.415 -0.963 3.921 1.00 0.00 N +ATOM 120 C2 C A 4 -9.527 -0.648 3.189 1.00 0.00 C +ATOM 121 O2 C A 4 -10.434 0.053 3.698 1.00 0.00 O +ATOM 122 C3' C A 4 -9.056 0.226 -0.997 1.00 0.00 C +ATOM 123 H3' C A 4 -8.292 -0.474 -0.737 1.00 0.00 H +ATOM 124 C2' C A 4 -9.666 0.873 0.255 1.00 0.00 C +ATOM 125 H2' C A 4 -9.006 1.364 0.859 1.00 0.00 H +ATOM 126 O2' C A 4 -10.696 1.817 0.062 1.00 0.00 O +ATOM 127 HO2' C A 4 -10.268 2.681 0.274 1.00 0.00 H +ATOM 128 O3' C A 4 -8.666 0.998 -2.110 1.00 0.00 O +ATOM 129 P G A 5 -7.174 1.648 -2.061 1.00 0.00 P +ATOM 130 OP1 G A 5 -7.058 2.278 -0.748 1.00 0.00 O +ATOM 131 OP2 G A 5 -6.981 2.451 -3.331 1.00 0.00 O +ATOM 132 O5' G A 5 -6.159 0.385 -2.188 1.00 0.00 O +ATOM 133 C5' G A 5 -5.433 0.067 -1.108 1.00 0.00 C +ATOM 134 H5' G A 5 -6.065 -0.357 -0.324 1.00 0.00 H +ATOM 135 H5'' G A 5 -4.846 0.906 -0.799 1.00 0.00 H +ATOM 136 C4' G A 5 -4.431 -1.052 -1.396 1.00 0.00 C +ATOM 137 H4' G A 5 -5.002 -1.981 -1.401 1.00 0.00 H +ATOM 138 O4' G A 5 -3.706 -0.910 -2.635 1.00 0.00 O +ATOM 139 C1' G A 5 -2.427 -0.295 -2.450 1.00 0.00 C +ATOM 140 H1' G A 5 -1.728 -0.615 -3.260 1.00 0.00 H +ATOM 141 N9 G A 5 -2.714 1.121 -2.499 1.00 0.00 N +ATOM 142 C8 G A 5 -2.754 1.903 -3.650 1.00 0.00 C +ATOM 143 H8 G A 5 -2.819 1.474 -4.664 1.00 0.00 H +ATOM 144 N7 G A 5 -2.440 3.129 -3.438 1.00 0.00 N +ATOM 145 C5 G A 5 -2.418 3.295 -2.075 1.00 0.00 C +ATOM 146 C6 G A 5 -2.057 4.428 -1.206 1.00 0.00 C +ATOM 147 O6 G A 5 -1.794 5.582 -1.562 1.00 0.00 O +ATOM 148 N1 G A 5 -2.161 4.158 0.097 1.00 0.00 N +ATOM 149 H1 G A 5 -2.034 4.930 0.849 1.00 0.00 H +ATOM 150 C2 G A 5 -2.427 2.895 0.551 1.00 0.00 C +ATOM 151 N2 G A 5 -2.132 2.644 1.828 1.00 0.00 N +ATOM 152 H21 G A 5 -1.662 3.337 2.436 1.00 0.00 H +ATOM 153 H22 G A 5 -1.989 1.694 1.995 1.00 0.00 H +ATOM 154 N3 G A 5 -2.552 1.785 -0.183 1.00 0.00 N +ATOM 155 C4 G A 5 -2.597 2.058 -1.457 1.00 0.00 C +ATOM 156 C3' G A 5 -3.232 -1.195 -0.337 1.00 0.00 C +ATOM 157 H3' G A 5 -3.304 -0.396 0.352 1.00 0.00 H +ATOM 158 C2' G A 5 -1.933 -0.963 -1.192 1.00 0.00 C +ATOM 159 H2' G A 5 -1.331 -0.363 -0.531 1.00 0.00 H +ATOM 160 O2' G A 5 -1.101 -2.067 -1.632 1.00 0.00 O +ATOM 161 HO2' G A 5 -0.408 -1.748 -2.254 1.00 0.00 H +ATOM 162 O3' G A 5 -3.301 -2.477 0.275 1.00 0.00 O +ATOM 163 P U A 6 -3.174 -2.609 1.876 1.00 0.00 P +ATOM 164 OP1 U A 6 -3.991 -1.688 2.608 1.00 0.00 O +ATOM 165 OP2 U A 6 -1.759 -2.761 2.259 1.00 0.00 O +ATOM 166 O5' U A 6 -3.731 -4.065 2.319 1.00 0.00 O +ATOM 167 C5' U A 6 -3.590 -4.495 3.692 1.00 0.00 C +ATOM 168 H5' U A 6 -4.346 -3.905 4.270 1.00 0.00 H +ATOM 169 H5'' U A 6 -2.543 -4.217 3.991 1.00 0.00 H +ATOM 170 C4' U A 6 -3.816 -6.005 3.836 1.00 0.00 C +ATOM 171 H4' U A 6 -4.921 -6.126 3.831 1.00 0.00 H +ATOM 172 O4' U A 6 -3.320 -6.817 2.750 1.00 0.00 O +ATOM 173 C1' U A 6 -2.232 -7.620 3.249 1.00 0.00 C +ATOM 174 H1' U A 6 -2.336 -8.585 2.726 1.00 0.00 H +ATOM 175 N1 U A 6 -0.863 -6.962 3.121 1.00 0.00 N +ATOM 176 C6 U A 6 -0.637 -5.795 2.339 1.00 0.00 C +ATOM 177 H6 U A 6 -1.446 -5.196 1.905 1.00 0.00 H +ATOM 178 C5 U A 6 0.596 -5.265 2.104 1.00 0.00 C +ATOM 179 H5 U A 6 0.787 -4.338 1.572 1.00 0.00 H +ATOM 180 C4 U A 6 1.800 -6.005 2.589 1.00 0.00 C +ATOM 181 O4 U A 6 2.999 -5.787 2.456 1.00 0.00 O +ATOM 182 N3 U A 6 1.460 -7.275 3.053 1.00 0.00 N +ATOM 183 H3 U A 6 2.142 -7.798 3.413 1.00 0.00 H +ATOM 184 C2 U A 6 0.201 -7.853 3.231 1.00 0.00 C +ATOM 185 O2 U A 6 0.201 -9.081 3.438 1.00 0.00 O +ATOM 186 C3' U A 6 -3.204 -6.492 5.246 1.00 0.00 C +ATOM 187 H3' U A 6 -2.238 -5.940 5.488 1.00 0.00 H +ATOM 188 C2' U A 6 -2.665 -7.823 4.726 1.00 0.00 C +ATOM 189 H2' U A 6 -1.861 -8.078 5.384 1.00 0.00 H +ATOM 190 O2' U A 6 -3.614 -8.927 4.799 1.00 0.00 O +ATOM 191 HO2' U A 6 -3.792 -9.059 5.733 1.00 0.00 H +ATOM 192 O3' U A 6 -4.128 -6.515 6.311 1.00 0.00 O +ATOM 193 P A A 7 -3.779 -7.007 7.839 1.00 0.00 P +ATOM 194 OP1 A A 7 -2.733 -8.079 7.880 1.00 0.00 O +ATOM 195 OP2 A A 7 -5.066 -7.374 8.399 1.00 0.00 O +ATOM 196 O5' A A 7 -3.243 -5.846 8.726 1.00 0.00 O +ATOM 197 C5' A A 7 -4.126 -4.787 9.221 1.00 0.00 C +ATOM 198 H5' A A 7 -4.934 -5.312 9.724 1.00 0.00 H +ATOM 199 H5'' A A 7 -4.615 -4.327 8.387 1.00 0.00 H +ATOM 200 C4' A A 7 -3.646 -3.935 10.353 1.00 0.00 C +ATOM 201 H4' A A 7 -3.121 -4.576 11.003 1.00 0.00 H +ATOM 202 O4' A A 7 -2.879 -2.783 9.922 1.00 0.00 O +ATOM 203 C1' A A 7 -3.676 -1.657 9.631 1.00 0.00 C +ATOM 204 H1' A A 7 -3.309 -0.788 10.157 1.00 0.00 H +ATOM 205 N9 A A 7 -3.577 -1.387 8.166 1.00 0.00 N +ATOM 206 C8 A A 7 -3.291 -2.278 7.139 1.00 0.00 C +ATOM 207 H8 A A 7 -2.831 -3.258 7.365 1.00 0.00 H +ATOM 208 N7 A A 7 -3.388 -1.798 5.928 1.00 0.00 N +ATOM 209 C5 A A 7 -3.709 -0.507 6.155 1.00 0.00 C +ATOM 210 C6 A A 7 -3.936 0.655 5.326 1.00 0.00 C +ATOM 211 N6 A A 7 -4.121 0.624 4.055 1.00 0.00 N +ATOM 212 H61 A A 7 -4.500 1.380 3.508 1.00 0.00 H +ATOM 213 H62 A A 7 -3.885 -0.244 3.593 1.00 0.00 H +ATOM 214 N1 A A 7 -4.342 1.851 5.869 1.00 0.00 N +ATOM 215 C2 A A 7 -4.435 1.911 7.169 1.00 0.00 C +ATOM 216 H2 A A 7 -4.859 2.824 7.590 1.00 0.00 H +ATOM 217 N3 A A 7 -4.120 1.034 8.112 1.00 0.00 N +ATOM 218 C4 A A 7 -3.749 -0.121 7.514 1.00 0.00 C +ATOM 219 C3' A A 7 -4.744 -3.274 11.193 1.00 0.00 C +ATOM 220 H3' A A 7 -5.677 -3.931 11.239 1.00 0.00 H +ATOM 221 C2' A A 7 -5.064 -2.077 10.229 1.00 0.00 C +ATOM 222 H2' A A 7 -5.612 -2.473 9.373 1.00 0.00 H +ATOM 223 O2' A A 7 -5.766 -1.079 10.989 1.00 0.00 O +ATOM 224 HO2' A A 7 -6.071 -0.473 10.372 1.00 0.00 H +ATOM 225 O3' A A 7 -4.459 -2.825 12.531 1.00 0.00 O +ATOM 226 P A A 8 -3.904 -3.786 13.701 1.00 0.00 P +ATOM 227 OP1 A A 8 -4.881 -4.901 13.838 1.00 0.00 O +ATOM 228 OP2 A A 8 -3.576 -2.931 14.849 1.00 0.00 O +ATOM 229 O5' A A 8 -2.492 -4.429 13.220 1.00 0.00 O +ATOM 230 C5' A A 8 -1.369 -3.558 13.039 1.00 0.00 C +ATOM 231 H5' A A 8 -1.186 -3.079 14.027 1.00 0.00 H +ATOM 232 H5'' A A 8 -1.678 -2.832 12.311 1.00 0.00 H +ATOM 233 C4' A A 8 -0.171 -4.280 12.478 1.00 0.00 C +ATOM 234 H4' A A 8 -0.021 -5.170 13.024 1.00 0.00 H +ATOM 235 O4' A A 8 -0.298 -4.598 11.065 1.00 0.00 O +ATOM 236 C1' A A 8 1.007 -4.506 10.490 1.00 0.00 C +ATOM 237 H1' A A 8 1.179 -5.474 10.109 1.00 0.00 H +ATOM 238 N9 A A 8 0.821 -3.655 9.249 1.00 0.00 N +ATOM 239 C8 A A 8 0.080 -2.462 9.138 1.00 0.00 C +ATOM 240 H8 A A 8 -0.203 -1.986 10.067 1.00 0.00 H +ATOM 241 N7 A A 8 -0.163 -2.000 7.953 1.00 0.00 N +ATOM 242 C5 A A 8 0.345 -3.009 7.158 1.00 0.00 C +ATOM 243 C6 A A 8 0.148 -3.416 5.807 1.00 0.00 C +ATOM 244 N6 A A 8 -0.602 -2.746 4.921 1.00 0.00 N +ATOM 245 H61 A A 8 -0.680 -3.056 3.924 1.00 0.00 H +ATOM 246 H62 A A 8 -1.124 -1.967 5.303 1.00 0.00 H +ATOM 247 N1 A A 8 0.834 -4.452 5.279 1.00 0.00 N +ATOM 248 C2 A A 8 1.641 -5.142 6.100 1.00 0.00 C +ATOM 249 H2 A A 8 2.003 -6.082 5.659 1.00 0.00 H +ATOM 250 N3 A A 8 1.738 -4.998 7.376 1.00 0.00 N +ATOM 251 C4 A A 8 1.004 -3.982 7.898 1.00 0.00 C +ATOM 252 C3' A A 8 1.070 -3.451 12.710 1.00 0.00 C +ATOM 253 H3' A A 8 0.817 -2.387 12.556 1.00 0.00 H +ATOM 254 C2' A A 8 2.012 -4.052 11.639 1.00 0.00 C +ATOM 255 H2' A A 8 2.809 -3.351 11.196 1.00 0.00 H +ATOM 256 O2' A A 8 2.695 -5.253 12.078 1.00 0.00 O +ATOM 257 HO2' A A 8 3.243 -4.886 12.774 1.00 0.00 H +ATOM 258 O3' A A 8 1.565 -3.543 14.019 1.00 0.00 O +ATOM 259 HO3' A A 8 0.783 -3.249 14.594 1.00 0.00 H +TER 260 A A 8 +ATOM 261 HO5' A B 1 4.129 6.986 6.594 1.00 0.00 H +ATOM 262 O5' A B 1 3.394 6.579 7.077 1.00 0.00 O +ATOM 263 C5' A B 1 2.336 7.151 6.345 1.00 0.00 C +ATOM 264 H5' A B 1 2.128 6.597 5.409 1.00 0.00 H +ATOM 265 H5'' A B 1 2.547 8.101 6.280 1.00 0.00 H +ATOM 266 C4' A B 1 0.954 7.114 7.068 1.00 0.00 C +ATOM 267 H4' A B 1 0.381 7.928 6.604 1.00 0.00 H +ATOM 268 O4' A B 1 0.323 5.854 6.815 1.00 0.00 O +ATOM 269 C1' A B 1 0.292 5.154 8.037 1.00 0.00 C +ATOM 270 H1' A B 1 -0.769 5.065 8.462 1.00 0.00 H +ATOM 271 N9 A B 1 0.717 3.755 7.615 1.00 0.00 N +ATOM 272 C8 A B 1 1.951 3.210 7.922 1.00 0.00 C +ATOM 273 H8 A B 1 2.602 3.684 8.649 1.00 0.00 H +ATOM 274 N7 A B 1 2.222 2.056 7.333 1.00 0.00 N +ATOM 275 C5 A B 1 1.082 1.858 6.509 1.00 0.00 C +ATOM 276 C6 A B 1 0.719 0.825 5.576 1.00 0.00 C +ATOM 277 N6 A B 1 1.411 -0.287 5.472 1.00 0.00 N +ATOM 278 H61 A B 1 1.267 -0.890 4.680 1.00 0.00 H +ATOM 279 H62 A B 1 2.101 -0.347 6.045 1.00 0.00 H +ATOM 280 N1 A B 1 -0.403 0.970 4.881 1.00 0.00 N +ATOM 281 C2 A B 1 -1.226 2.045 5.120 1.00 0.00 C +ATOM 282 H2 A B 1 -1.974 2.179 4.330 1.00 0.00 H +ATOM 283 N3 A B 1 -0.940 3.082 5.955 1.00 0.00 N +ATOM 284 C4 A B 1 0.205 2.916 6.626 1.00 0.00 C +ATOM 285 C3' A B 1 1.111 7.434 8.532 1.00 0.00 C +ATOM 286 H3' A B 1 2.062 7.933 8.696 1.00 0.00 H +ATOM 287 C2' A B 1 1.114 5.953 9.057 1.00 0.00 C +ATOM 288 H2' A B 1 2.097 5.652 8.962 1.00 0.00 H +ATOM 289 O2' A B 1 0.729 5.684 10.433 1.00 0.00 O +ATOM 290 HO2' A B 1 0.196 4.892 10.483 1.00 0.00 H +ATOM 291 O3' A B 1 0.048 8.193 9.141 1.00 0.00 O +ATOM 292 P A B 2 -0.061 9.803 9.089 1.00 0.00 P +ATOM 293 OP1 A B 2 1.253 10.477 9.158 1.00 0.00 O +ATOM 294 OP2 A B 2 -1.083 10.274 10.126 1.00 0.00 O +ATOM 295 O5' A B 2 -0.720 10.090 7.655 1.00 0.00 O +ATOM 296 C5' A B 2 0.091 10.566 6.570 1.00 0.00 C +ATOM 297 H5' A B 2 0.991 9.953 6.390 1.00 0.00 H +ATOM 298 H5'' A B 2 0.559 11.527 6.871 1.00 0.00 H +ATOM 299 C4' A B 2 -0.689 10.694 5.267 1.00 0.00 C +ATOM 300 H4' A B 2 -0.037 11.172 4.560 1.00 0.00 H +ATOM 301 O4' A B 2 -1.076 9.363 4.809 1.00 0.00 O +ATOM 302 C1' A B 2 -2.436 9.478 4.542 1.00 0.00 C +ATOM 303 H1' A B 2 -2.591 9.868 3.574 1.00 0.00 H +ATOM 304 N9 A B 2 -3.020 8.166 4.716 1.00 0.00 N +ATOM 305 C8 A B 2 -2.672 7.056 5.477 1.00 0.00 C +ATOM 306 H8 A B 2 -1.840 7.018 6.155 1.00 0.00 H +ATOM 307 N7 A B 2 -3.224 5.889 5.204 1.00 0.00 N +ATOM 308 C5 A B 2 -4.035 6.288 4.194 1.00 0.00 C +ATOM 309 C6 A B 2 -4.861 5.516 3.261 1.00 0.00 C +ATOM 310 N6 A B 2 -5.114 4.269 3.388 1.00 0.00 N +ATOM 311 H61 A B 2 -5.506 3.725 2.581 1.00 0.00 H +ATOM 312 H62 A B 2 -4.619 3.777 4.185 1.00 0.00 H +ATOM 313 N1 A B 2 -5.405 6.048 2.168 1.00 0.00 N +ATOM 314 C2 A B 2 -5.205 7.295 1.940 1.00 0.00 C +ATOM 315 H2 A B 2 -5.780 7.631 1.110 1.00 0.00 H +ATOM 316 N3 A B 2 -4.585 8.158 2.734 1.00 0.00 N +ATOM 317 C4 A B 2 -3.909 7.543 3.765 1.00 0.00 C +ATOM 318 C3' A B 2 -1.946 11.579 5.520 1.00 0.00 C +ATOM 319 H3' A B 2 -1.898 12.238 6.406 1.00 0.00 H +ATOM 320 C2' A B 2 -2.933 10.447 5.631 1.00 0.00 C +ATOM 321 H2' A B 2 -2.794 10.044 6.589 1.00 0.00 H +ATOM 322 O2' A B 2 -4.288 10.835 5.623 1.00 0.00 O +ATOM 323 HO2' A B 2 -4.795 10.000 5.730 1.00 0.00 H +ATOM 324 O3' A B 2 -2.261 12.419 4.407 1.00 0.00 O +ATOM 325 P A B 3 -1.373 13.518 3.620 1.00 0.00 P +ATOM 326 OP1 A B 3 -0.206 13.815 4.402 1.00 0.00 O +ATOM 327 OP2 A B 3 -2.297 14.670 3.268 1.00 0.00 O +ATOM 328 O5' A B 3 -0.970 12.769 2.265 1.00 0.00 O +ATOM 329 C5' A B 3 -1.903 12.129 1.440 1.00 0.00 C +ATOM 330 H5' A B 3 -2.578 12.894 0.967 1.00 0.00 H +ATOM 331 H5'' A B 3 -2.383 11.326 2.025 1.00 0.00 H +ATOM 332 C4' A B 3 -1.070 11.493 0.236 1.00 0.00 C +ATOM 333 H4' A B 3 -0.514 12.247 -0.365 1.00 0.00 H +ATOM 334 O4' A B 3 -0.126 10.451 0.569 1.00 0.00 O +ATOM 335 C1' A B 3 -0.174 9.376 -0.298 1.00 0.00 C +ATOM 336 H1' A B 3 0.826 9.182 -0.730 1.00 0.00 H +ATOM 337 N9 A B 3 -0.638 8.240 0.477 1.00 0.00 N +ATOM 338 C8 A B 3 -1.924 7.692 0.556 1.00 0.00 C +ATOM 339 H8 A B 3 -2.796 7.988 -0.102 1.00 0.00 H +ATOM 340 N7 A B 3 -2.077 6.742 1.465 1.00 0.00 N +ATOM 341 C5 A B 3 -0.757 6.569 1.985 1.00 0.00 C +ATOM 342 C6 A B 3 -0.141 5.763 2.976 1.00 0.00 C +ATOM 343 N6 A B 3 -0.768 4.817 3.600 1.00 0.00 N +ATOM 344 H61 A B 3 -0.170 4.322 4.226 1.00 0.00 H +ATOM 345 H62 A B 3 -1.735 5.051 3.835 1.00 0.00 H +ATOM 346 N1 A B 3 1.117 5.883 3.244 1.00 0.00 N +ATOM 347 C2 A B 3 1.809 6.790 2.591 1.00 0.00 C +ATOM 348 H2 A B 3 2.871 6.844 2.851 1.00 0.00 H +ATOM 349 N3 A B 3 1.436 7.604 1.720 1.00 0.00 N +ATOM 350 C4 A B 3 0.147 7.452 1.358 1.00 0.00 C +ATOM 351 C3' A B 3 -2.059 10.821 -0.625 1.00 0.00 C +ATOM 352 H3' A B 3 -2.630 10.113 -0.089 1.00 0.00 H +ATOM 353 C2' A B 3 -1.089 9.838 -1.428 1.00 0.00 C +ATOM 354 H2' A B 3 -1.613 8.993 -1.881 1.00 0.00 H +ATOM 355 O2' A B 3 -0.241 10.546 -2.313 1.00 0.00 O +ATOM 356 HO2' A B 3 -0.411 10.161 -3.206 1.00 0.00 H +ATOM 357 O3' A B 3 -2.826 11.761 -1.456 1.00 0.00 O +ATOM 358 HO3' A B 3 -3.325 11.232 -2.060 1.00 0.00 H +TER 359 A B 3 +ATOM 360 HO5' C C 1 4.332 -5.047 -9.742 1.00 0.00 H +ATOM 361 O5' C C 1 4.367 -5.900 -10.230 1.00 0.00 O +ATOM 362 C5' C C 1 3.180 -6.020 -10.998 1.00 0.00 C +ATOM 363 H5' C C 1 2.772 -7.109 -10.946 1.00 0.00 H +ATOM 364 H5'' C C 1 3.553 -6.060 -12.064 1.00 0.00 H +ATOM 365 C4' C C 1 2.190 -4.887 -10.817 1.00 0.00 C +ATOM 366 H4' C C 1 1.383 -5.248 -11.438 1.00 0.00 H +ATOM 367 O4' C C 1 1.687 -4.963 -9.454 1.00 0.00 O +ATOM 368 C1' C C 1 0.987 -3.757 -9.291 1.00 0.00 C +ATOM 369 H1' C C 1 0.182 -3.692 -10.050 1.00 0.00 H +ATOM 370 N1 C C 1 0.500 -3.697 -7.879 1.00 0.00 N +ATOM 371 C6 C C 1 0.875 -2.753 -6.893 1.00 0.00 C +ATOM 372 H6 C C 1 1.586 -2.030 -7.086 1.00 0.00 H +ATOM 373 C5 C C 1 0.305 -2.685 -5.708 1.00 0.00 C +ATOM 374 H5 C C 1 0.519 -1.863 -4.987 1.00 0.00 H +ATOM 375 C4 C C 1 -0.706 -3.682 -5.394 1.00 0.00 C +ATOM 376 N4 C C 1 -1.266 -3.720 -4.194 1.00 0.00 N +ATOM 377 H41 C C 1 -2.058 -4.296 -4.035 1.00 0.00 H +ATOM 378 H42 C C 1 -1.121 -3.092 -3.441 1.00 0.00 H +ATOM 379 N3 C C 1 -1.114 -4.540 -6.271 1.00 0.00 N +ATOM 380 C2 C C 1 -0.594 -4.474 -7.509 1.00 0.00 C +ATOM 381 O2 C C 1 -1.095 -5.176 -8.355 1.00 0.00 O +ATOM 382 C3' C C 1 2.508 -3.395 -11.079 1.00 0.00 C +ATOM 383 H3' C C 1 3.576 -3.276 -11.241 1.00 0.00 H +ATOM 384 C2' C C 1 2.105 -2.806 -9.724 1.00 0.00 C +ATOM 385 H2' C C 1 2.996 -2.898 -9.087 1.00 0.00 H +ATOM 386 O2' C C 1 1.712 -1.426 -9.766 1.00 0.00 O +ATOM 387 HO2' C C 1 1.733 -1.035 -8.850 1.00 0.00 H +ATOM 388 O3' C C 1 1.689 -3.058 -12.127 1.00 0.00 O +ATOM 389 P C C 2 1.981 -3.109 -13.728 1.00 0.00 P +ATOM 390 OP1 C C 2 1.263 -4.292 -14.325 1.00 0.00 O +ATOM 391 OP2 C C 2 3.464 -3.105 -14.009 1.00 0.00 O +ATOM 392 O5' C C 2 1.210 -1.751 -14.133 1.00 0.00 O +ATOM 393 C5' C C 2 1.951 -0.551 -13.826 1.00 0.00 C +ATOM 394 H5' C C 2 2.868 -0.451 -14.384 1.00 0.00 H +ATOM 395 H5'' C C 2 2.143 -0.395 -12.783 1.00 0.00 H +ATOM 396 C4' C C 2 1.070 0.572 -14.262 1.00 0.00 C +ATOM 397 H4' C C 2 0.632 0.327 -15.258 1.00 0.00 H +ATOM 398 O4' C C 2 0.102 0.806 -13.264 1.00 0.00 O +ATOM 399 C1' C C 2 -0.357 2.158 -13.204 1.00 0.00 C +ATOM 400 H1' C C 2 -1.355 2.298 -13.631 1.00 0.00 H +ATOM 401 N1 C C 2 -0.423 2.463 -11.766 1.00 0.00 N +ATOM 402 C6 C C 2 0.099 1.707 -10.746 1.00 0.00 C +ATOM 403 H6 C C 2 0.571 0.717 -11.024 1.00 0.00 H +ATOM 404 C5 C C 2 0.139 2.185 -9.472 1.00 0.00 C +ATOM 405 H5 C C 2 0.537 1.548 -8.751 1.00 0.00 H +ATOM 406 C4 C C 2 -0.383 3.469 -9.230 1.00 0.00 C +ATOM 407 N4 C C 2 -0.237 3.910 -8.060 1.00 0.00 N +ATOM 408 H41 C C 2 -0.718 4.752 -7.773 1.00 0.00 H +ATOM 409 H42 C C 2 0.292 3.421 -7.405 1.00 0.00 H +ATOM 410 N3 C C 2 -1.057 4.124 -10.115 1.00 0.00 N +ATOM 411 C2 C C 2 -1.053 3.650 -11.377 1.00 0.00 C +ATOM 412 O2 C C 2 -1.833 4.182 -12.196 1.00 0.00 O +ATOM 413 C3' C C 2 1.846 1.889 -14.279 1.00 0.00 C +ATOM 414 H3' C C 2 2.435 1.796 -13.358 1.00 0.00 H +ATOM 415 C2' C C 2 0.628 2.927 -14.064 1.00 0.00 C +ATOM 416 H2' C C 2 0.914 3.891 -13.699 1.00 0.00 H +ATOM 417 O2' C C 2 -0.045 3.092 -15.277 1.00 0.00 O +ATOM 418 HO2' C C 2 -0.827 3.643 -15.166 1.00 0.00 H +ATOM 419 O3' C C 2 2.714 2.029 -15.426 1.00 0.00 O +ATOM 420 P C C 3 3.435 3.349 -15.937 1.00 0.00 P +ATOM 421 OP1 C C 3 2.840 4.583 -15.320 1.00 0.00 O +ATOM 422 OP2 C C 3 3.597 3.273 -17.389 1.00 0.00 O +ATOM 423 O5' C C 3 4.923 3.298 -15.410 1.00 0.00 O +ATOM 424 C5' C C 3 5.226 3.204 -14.013 1.00 0.00 C +ATOM 425 H5' C C 3 4.891 2.234 -13.672 1.00 0.00 H +ATOM 426 H5'' C C 3 4.533 3.959 -13.529 1.00 0.00 H +ATOM 427 C4' C C 3 6.752 3.438 -13.811 1.00 0.00 C +ATOM 428 H4' C C 3 6.868 4.470 -14.123 1.00 0.00 H +ATOM 429 O4' C C 3 7.047 3.327 -12.402 1.00 0.00 O +ATOM 430 C1' C C 3 7.977 2.232 -12.211 1.00 0.00 C +ATOM 431 H1' C C 3 8.980 2.558 -12.181 1.00 0.00 H +ATOM 432 N1 C C 3 7.581 1.410 -10.972 1.00 0.00 N +ATOM 433 C6 C C 3 6.324 1.274 -10.568 1.00 0.00 C +ATOM 434 H6 C C 3 5.486 1.606 -11.218 1.00 0.00 H +ATOM 435 C5 C C 3 6.026 0.686 -9.373 1.00 0.00 C +ATOM 436 H5 C C 3 5.033 0.556 -9.104 1.00 0.00 H +ATOM 437 C4 C C 3 7.108 0.168 -8.610 1.00 0.00 C +ATOM 438 N4 C C 3 6.913 -0.476 -7.491 1.00 0.00 N +ATOM 439 H41 C C 3 7.704 -0.780 -6.920 1.00 0.00 H +ATOM 440 H42 C C 3 5.945 -0.745 -7.244 1.00 0.00 H +ATOM 441 N3 C C 3 8.372 0.368 -8.988 1.00 0.00 N +ATOM 442 C2 C C 3 8.597 1.132 -10.075 1.00 0.00 C +ATOM 443 O2 C C 3 9.766 1.548 -10.302 1.00 0.00 O +ATOM 444 C3' C C 3 7.704 2.585 -14.562 1.00 0.00 C +ATOM 445 H3' C C 3 7.074 2.194 -15.430 1.00 0.00 H +ATOM 446 C2' C C 3 7.805 1.534 -13.513 1.00 0.00 C +ATOM 447 H2' C C 3 6.870 0.870 -13.535 1.00 0.00 H +ATOM 448 O2' C C 3 8.894 0.653 -13.741 1.00 0.00 O +ATOM 449 HO2' C C 3 8.926 0.099 -12.857 1.00 0.00 H +ATOM 450 O3' C C 3 8.817 3.402 -14.883 1.00 0.00 O +ATOM 451 HO3' C C 3 8.997 3.952 -14.128 1.00 0.00 H +TER 452 C C 3 +ATOM 453 HO5' G D 1 12.821 5.164 5.065 1.00 0.00 H +ATOM 454 O5' G D 1 12.641 4.771 4.188 1.00 0.00 O +ATOM 455 C5' G D 1 11.520 5.441 3.604 1.00 0.00 C +ATOM 456 H5' G D 1 11.102 4.807 2.812 1.00 0.00 H +ATOM 457 H5'' G D 1 12.059 6.208 3.017 1.00 0.00 H +ATOM 458 C4' G D 1 10.449 6.146 4.583 1.00 0.00 C +ATOM 459 H4' G D 1 9.965 6.911 3.994 1.00 0.00 H +ATOM 460 O4' G D 1 9.554 5.210 5.010 1.00 0.00 O +ATOM 461 C1' G D 1 9.318 5.448 6.363 1.00 0.00 C +ATOM 462 H1' G D 1 8.545 6.218 6.401 1.00 0.00 H +ATOM 463 N9 G D 1 8.914 4.262 7.105 1.00 0.00 N +ATOM 464 C8 G D 1 9.612 3.332 7.875 1.00 0.00 C +ATOM 465 H8 G D 1 10.725 3.372 7.989 1.00 0.00 H +ATOM 466 N7 G D 1 8.912 2.504 8.532 1.00 0.00 N +ATOM 467 C5 G D 1 7.582 2.791 8.141 1.00 0.00 C +ATOM 468 C6 G D 1 6.302 2.166 8.304 1.00 0.00 C +ATOM 469 O6 G D 1 6.047 1.162 9.055 1.00 0.00 O +ATOM 470 N1 G D 1 5.214 2.655 7.519 1.00 0.00 N +ATOM 471 H1 G D 1 4.311 2.222 7.586 1.00 0.00 H +ATOM 472 C2 G D 1 5.406 3.703 6.714 1.00 0.00 C +ATOM 473 N2 G D 1 4.326 4.140 6.088 1.00 0.00 N +ATOM 474 H21 G D 1 4.379 5.110 5.683 1.00 0.00 H +ATOM 475 H22 G D 1 3.417 3.741 6.305 1.00 0.00 H +ATOM 476 N3 G D 1 6.566 4.289 6.503 1.00 0.00 N +ATOM 477 C4 G D 1 7.634 3.847 7.280 1.00 0.00 C +ATOM 478 C3' G D 1 11.079 6.960 5.756 1.00 0.00 C +ATOM 479 H3' G D 1 12.182 6.891 5.671 1.00 0.00 H +ATOM 480 C2' G D 1 10.621 6.004 6.896 1.00 0.00 C +ATOM 481 H2' G D 1 11.334 5.227 6.988 1.00 0.00 H +ATOM 482 O2' G D 1 10.500 6.694 8.162 1.00 0.00 O +ATOM 483 HO2' G D 1 11.369 6.712 8.488 1.00 0.00 H +ATOM 484 O3' G D 1 10.694 8.296 5.941 1.00 0.00 O +ATOM 485 P G D 2 11.468 9.516 5.215 1.00 0.00 P +ATOM 486 OP1 G D 2 12.485 8.987 4.309 1.00 0.00 O +ATOM 487 OP2 G D 2 11.893 10.411 6.306 1.00 0.00 O +ATOM 488 O5' G D 2 10.335 10.235 4.298 1.00 0.00 O +ATOM 489 C5' G D 2 9.896 9.633 3.051 1.00 0.00 C +ATOM 490 H5' G D 2 9.236 8.771 3.169 1.00 0.00 H +ATOM 491 H5'' G D 2 10.718 9.380 2.527 1.00 0.00 H +ATOM 492 C4' G D 2 9.010 10.540 2.257 1.00 0.00 C +ATOM 493 H4' G D 2 8.653 10.074 1.341 1.00 0.00 H +ATOM 494 O4' G D 2 7.822 10.838 3.033 1.00 0.00 O +ATOM 495 C1' G D 2 7.515 12.213 2.857 1.00 0.00 C +ATOM 496 H1' G D 2 7.108 12.470 1.892 1.00 0.00 H +ATOM 497 N9 G D 2 6.633 12.762 3.934 1.00 0.00 N +ATOM 498 C8 G D 2 7.079 13.537 4.955 1.00 0.00 C +ATOM 499 H8 G D 2 8.067 13.590 5.303 1.00 0.00 H +ATOM 500 N7 G D 2 6.207 14.382 5.489 1.00 0.00 N +ATOM 501 C5 G D 2 4.974 13.990 4.941 1.00 0.00 C +ATOM 502 C6 G D 2 3.634 14.420 5.173 1.00 0.00 C +ATOM 503 O6 G D 2 3.270 15.409 5.776 1.00 0.00 O +ATOM 504 N1 G D 2 2.704 13.676 4.491 1.00 0.00 N +ATOM 505 H1 G D 2 1.798 13.954 4.476 1.00 0.00 H +ATOM 506 C2 G D 2 2.997 12.773 3.496 1.00 0.00 C +ATOM 507 N2 G D 2 2.053 12.361 2.696 1.00 0.00 N +ATOM 508 H21 G D 2 1.082 12.512 2.926 1.00 0.00 H +ATOM 509 H22 G D 2 2.226 11.607 2.080 1.00 0.00 H +ATOM 510 N3 G D 2 4.255 12.449 3.115 1.00 0.00 N +ATOM 511 C4 G D 2 5.236 13.036 3.928 1.00 0.00 C +ATOM 512 C3' G D 2 9.637 11.912 1.927 1.00 0.00 C +ATOM 513 H3' G D 2 10.731 11.961 2.081 1.00 0.00 H +ATOM 514 C2' G D 2 8.966 12.804 2.985 1.00 0.00 C +ATOM 515 H2' G D 2 9.322 12.449 3.986 1.00 0.00 H +ATOM 516 O2' G D 2 9.044 14.176 2.808 1.00 0.00 O +ATOM 517 HO2' G D 2 8.806 14.511 3.629 1.00 0.00 H +ATOM 518 O3' G D 2 9.251 12.294 0.689 1.00 0.00 O +ATOM 519 P G D 3 10.171 12.282 -0.626 1.00 0.00 P +ATOM 520 OP1 G D 3 11.049 11.129 -0.461 1.00 0.00 O +ATOM 521 OP2 G D 3 10.724 13.646 -0.891 1.00 0.00 O +ATOM 522 O5' G D 3 9.124 11.927 -1.774 1.00 0.00 O +ATOM 523 C5' G D 3 8.434 10.731 -1.874 1.00 0.00 C +ATOM 524 H5' G D 3 7.614 10.796 -1.234 1.00 0.00 H +ATOM 525 H5'' G D 3 9.063 9.915 -1.544 1.00 0.00 H +ATOM 526 C4' G D 3 7.939 10.371 -3.314 1.00 0.00 C +ATOM 527 H4' G D 3 8.618 10.728 -4.038 1.00 0.00 H +ATOM 528 O4' G D 3 7.717 9.017 -3.419 1.00 0.00 O +ATOM 529 C1' G D 3 6.788 8.732 -4.488 1.00 0.00 C +ATOM 530 H1' G D 3 7.433 8.429 -5.343 1.00 0.00 H +ATOM 531 N9 G D 3 5.829 7.665 -4.203 1.00 0.00 N +ATOM 532 C8 G D 3 5.733 6.454 -4.911 1.00 0.00 C +ATOM 533 H8 G D 3 6.256 6.155 -5.815 1.00 0.00 H +ATOM 534 N7 G D 3 4.808 5.663 -4.455 1.00 0.00 N +ATOM 535 C5 G D 3 4.335 6.284 -3.294 1.00 0.00 C +ATOM 536 C6 G D 3 3.535 5.833 -2.190 1.00 0.00 C +ATOM 537 O6 G D 3 3.145 4.716 -1.955 1.00 0.00 O +ATOM 538 N1 G D 3 3.339 6.734 -1.191 1.00 0.00 N +ATOM 539 H1 G D 3 2.854 6.281 -0.453 1.00 0.00 H +ATOM 540 C2 G D 3 3.969 7.902 -1.126 1.00 0.00 C +ATOM 541 N2 G D 3 3.636 8.643 -0.156 1.00 0.00 N +ATOM 542 H21 G D 3 2.874 8.452 0.415 1.00 0.00 H +ATOM 543 H22 G D 3 4.017 9.627 -0.208 1.00 0.00 H +ATOM 544 N3 G D 3 4.852 8.315 -1.996 1.00 0.00 N +ATOM 545 C4 G D 3 4.932 7.493 -3.134 1.00 0.00 C +ATOM 546 C3' G D 3 6.627 11.021 -3.718 1.00 0.00 C +ATOM 547 H3' G D 3 5.939 11.057 -2.886 1.00 0.00 H +ATOM 548 C2' G D 3 6.136 10.124 -4.864 1.00 0.00 C +ATOM 549 H2' G D 3 5.052 10.069 -4.936 1.00 0.00 H +ATOM 550 O2' G D 3 6.806 10.312 -6.144 1.00 0.00 O +ATOM 551 HO2' G D 3 6.886 9.570 -6.642 1.00 0.00 H +ATOM 552 O3' G D 3 6.610 12.445 -4.054 1.00 0.00 O +ATOM 553 HO3' G D 3 7.424 12.739 -4.497 1.00 0.00 H +TER 554 G D 3 +ATOM 555 HO5' U E 1 4.178 -11.941 -1.102 1.00 0.00 H +ATOM 556 O5' U E 1 4.528 -12.268 -0.308 1.00 0.00 O +ATOM 557 C5' U E 1 5.683 -11.459 0.129 1.00 0.00 C +ATOM 558 H5' U E 1 5.308 -10.500 0.031 1.00 0.00 H +ATOM 559 H5'' U E 1 6.558 -11.746 -0.512 1.00 0.00 H +ATOM 560 C4' U E 1 6.140 -11.552 1.564 1.00 0.00 C +ATOM 561 H4' U E 1 7.171 -11.259 1.630 1.00 0.00 H +ATOM 562 O4' U E 1 5.377 -10.844 2.487 1.00 0.00 O +ATOM 563 C1' U E 1 4.350 -11.663 2.998 1.00 0.00 C +ATOM 564 H1' U E 1 4.191 -11.306 3.996 1.00 0.00 H +ATOM 565 N1 U E 1 3.078 -11.471 2.271 1.00 0.00 N +ATOM 566 C6 U E 1 2.843 -10.211 1.596 1.00 0.00 C +ATOM 567 H6 U E 1 3.554 -9.491 1.715 1.00 0.00 H +ATOM 568 C5 U E 1 1.806 -10.035 0.718 1.00 0.00 C +ATOM 569 H5 U E 1 1.683 -9.170 0.155 1.00 0.00 H +ATOM 570 C4 U E 1 0.861 -11.109 0.469 1.00 0.00 C +ATOM 571 O4 U E 1 0.031 -11.135 -0.454 1.00 0.00 O +ATOM 572 N3 U E 1 1.043 -12.253 1.171 1.00 0.00 N +ATOM 573 H3 U E 1 0.265 -12.843 1.111 1.00 0.00 H +ATOM 574 C2 U E 1 2.069 -12.456 2.120 1.00 0.00 C +ATOM 575 O2 U E 1 1.984 -13.409 2.886 1.00 0.00 O +ATOM 576 C3' U E 1 6.175 -13.003 2.062 1.00 0.00 C +ATOM 577 H3' U E 1 5.912 -13.714 1.328 1.00 0.00 H +ATOM 578 C2' U E 1 5.025 -13.065 3.133 1.00 0.00 C +ATOM 579 H2' U E 1 4.299 -13.784 2.967 1.00 0.00 H +ATOM 580 O2' U E 1 5.367 -13.259 4.545 1.00 0.00 O +ATOM 581 HO2' U E 1 4.482 -13.459 4.977 1.00 0.00 H +ATOM 582 O3' U E 1 7.418 -13.272 2.741 1.00 0.00 O +ATOM 583 P U E 2 8.665 -13.945 1.958 1.00 0.00 P +ATOM 584 OP1 U E 2 8.248 -15.117 1.214 1.00 0.00 O +ATOM 585 OP2 U E 2 9.756 -14.159 2.947 1.00 0.00 O +ATOM 586 O5' U E 2 9.147 -12.789 0.888 1.00 0.00 O +ATOM 587 C5' U E 2 10.035 -11.627 1.207 1.00 0.00 C +ATOM 588 H5' U E 2 11.079 -11.990 1.124 1.00 0.00 H +ATOM 589 H5'' U E 2 9.756 -11.377 2.218 1.00 0.00 H +ATOM 590 C4' U E 2 9.788 -10.398 0.240 1.00 0.00 C +ATOM 591 H4' U E 2 9.616 -10.800 -0.787 1.00 0.00 H +ATOM 592 O4' U E 2 8.697 -9.694 0.735 1.00 0.00 O +ATOM 593 C1' U E 2 8.745 -8.394 0.095 1.00 0.00 C +ATOM 594 H1' U E 2 8.018 -8.376 -0.660 1.00 0.00 H +ATOM 595 N1 U E 2 8.233 -7.400 1.236 1.00 0.00 N +ATOM 596 C6 U E 2 6.916 -7.113 1.409 1.00 0.00 C +ATOM 597 H6 U E 2 6.139 -7.572 0.765 1.00 0.00 H +ATOM 598 C5 U E 2 6.443 -6.422 2.426 1.00 0.00 C +ATOM 599 H5 U E 2 5.328 -6.222 2.625 1.00 0.00 H +ATOM 600 C4 U E 2 7.374 -5.917 3.437 1.00 0.00 C +ATOM 601 O4 U E 2 7.199 -5.208 4.418 1.00 0.00 O +ATOM 602 N3 U E 2 8.692 -6.215 3.205 1.00 0.00 N +ATOM 603 H3 U E 2 9.390 -6.198 3.958 1.00 0.00 H +ATOM 604 C2 U E 2 9.146 -7.001 2.165 1.00 0.00 C +ATOM 605 O2 U E 2 10.350 -7.303 2.240 1.00 0.00 O +ATOM 606 C3' U E 2 10.926 -9.380 0.174 1.00 0.00 C +ATOM 607 H3' U E 2 11.179 -9.136 1.201 1.00 0.00 H +ATOM 608 C2' U E 2 10.125 -8.266 -0.594 1.00 0.00 C +ATOM 609 H2' U E 2 10.475 -7.276 -0.387 1.00 0.00 H +ATOM 610 O2' U E 2 9.793 -8.518 -1.961 1.00 0.00 O +ATOM 611 HO2' U E 2 9.003 -7.994 -2.140 1.00 0.00 H +ATOM 612 O3' U E 2 12.059 -9.814 -0.542 1.00 0.00 O +ATOM 613 P U E 3 13.470 -9.038 -0.469 1.00 0.00 P +ATOM 614 OP1 U E 3 14.197 -9.413 -1.721 1.00 0.00 O +ATOM 615 OP2 U E 3 14.124 -9.221 0.825 1.00 0.00 O +ATOM 616 O5' U E 3 13.228 -7.459 -0.567 1.00 0.00 O +ATOM 617 C5' U E 3 12.683 -6.818 -1.797 1.00 0.00 C +ATOM 618 H5' U E 3 12.083 -6.023 -1.468 1.00 0.00 H +ATOM 619 H5'' U E 3 12.089 -7.569 -2.283 1.00 0.00 H +ATOM 620 C4' U E 3 13.775 -6.304 -2.727 1.00 0.00 C +ATOM 621 H4' U E 3 14.349 -7.175 -3.256 1.00 0.00 H +ATOM 622 O4' U E 3 13.131 -5.548 -3.736 1.00 0.00 O +ATOM 623 C1' U E 3 13.419 -4.136 -3.517 1.00 0.00 C +ATOM 624 H1' U E 3 14.268 -3.974 -4.173 1.00 0.00 H +ATOM 625 N1 U E 3 12.203 -3.263 -3.909 1.00 0.00 N +ATOM 626 C6 U E 3 10.983 -3.521 -3.315 1.00 0.00 C +ATOM 627 H6 U E 3 10.841 -4.296 -2.557 1.00 0.00 H +ATOM 628 C5 U E 3 9.863 -2.852 -3.735 1.00 0.00 C +ATOM 629 H5 U E 3 8.934 -2.986 -3.218 1.00 0.00 H +ATOM 630 C4 U E 3 9.857 -1.963 -4.882 1.00 0.00 C +ATOM 631 O4 U E 3 8.960 -1.333 -5.253 1.00 0.00 O +ATOM 632 N3 U E 3 11.142 -1.796 -5.395 1.00 0.00 N +ATOM 633 H3 U E 3 11.314 -1.151 -6.105 1.00 0.00 H +ATOM 634 C2 U E 3 12.284 -2.449 -4.996 1.00 0.00 C +ATOM 635 O2 U E 3 13.334 -2.268 -5.646 1.00 0.00 O +ATOM 636 C3' U E 3 14.787 -5.328 -2.042 1.00 0.00 C +ATOM 637 H3' U E 3 15.051 -5.768 -1.029 1.00 0.00 H +ATOM 638 C2' U E 3 13.992 -3.965 -2.096 1.00 0.00 C +ATOM 639 H2' U E 3 13.181 -3.891 -1.367 1.00 0.00 H +ATOM 640 O2' U E 3 14.676 -2.771 -1.855 1.00 0.00 O +ATOM 641 HO2' U E 3 14.753 -2.487 -0.956 1.00 0.00 H +ATOM 642 O3' U E 3 15.963 -5.259 -2.827 1.00 0.00 O +ATOM 643 HO3' U E 3 16.434 -6.080 -2.855 1.00 0.00 H +TER 644 U E 3 +ENDMDL +MODEL 3 +ATOM 1 HO5' A A 1 -16.659 -10.460 -0.438 1.00 0.00 H +ATOM 2 O5' A A 1 -17.376 -9.919 -0.894 1.00 0.00 O +ATOM 3 C5' A A 1 -16.733 -8.938 -1.695 1.00 0.00 C +ATOM 4 H5' A A 1 -16.905 -9.106 -2.749 1.00 0.00 H +ATOM 5 H5'' A A 1 -15.689 -8.964 -1.772 1.00 0.00 H +ATOM 6 C4' A A 1 -17.152 -7.467 -1.371 1.00 0.00 C +ATOM 7 H4' A A 1 -18.225 -7.297 -1.374 1.00 0.00 H +ATOM 8 O4' A A 1 -16.653 -7.218 -0.049 1.00 0.00 O +ATOM 9 C1' A A 1 -16.016 -5.920 -0.021 1.00 0.00 C +ATOM 10 H1' A A 1 -16.374 -5.429 0.852 1.00 0.00 H +ATOM 11 N9 A A 1 -14.492 -5.949 -0.049 1.00 0.00 N +ATOM 12 C8 A A 1 -13.682 -6.760 -0.785 1.00 0.00 C +ATOM 13 H8 A A 1 -14.021 -7.325 -1.672 1.00 0.00 H +ATOM 14 N7 A A 1 -12.453 -6.849 -0.308 1.00 0.00 N +ATOM 15 C5 A A 1 -12.398 -5.894 0.701 1.00 0.00 C +ATOM 16 C6 A A 1 -11.354 -5.341 1.504 1.00 0.00 C +ATOM 17 N6 A A 1 -10.062 -5.468 1.332 1.00 0.00 N +ATOM 18 H61 A A 1 -9.568 -4.772 1.949 1.00 0.00 H +ATOM 19 H62 A A 1 -9.905 -5.452 0.308 1.00 0.00 H +ATOM 20 N1 A A 1 -11.722 -4.518 2.526 1.00 0.00 N +ATOM 21 C2 A A 1 -12.972 -4.159 2.700 1.00 0.00 C +ATOM 22 H2 A A 1 -13.202 -3.516 3.530 1.00 0.00 H +ATOM 23 N3 A A 1 -14.051 -4.615 1.976 1.00 0.00 N +ATOM 24 C4 A A 1 -13.673 -5.377 0.889 1.00 0.00 C +ATOM 25 C3' A A 1 -16.621 -6.407 -2.292 1.00 0.00 C +ATOM 26 H3' A A 1 -15.580 -6.670 -2.686 1.00 0.00 H +ATOM 27 C2' A A 1 -16.506 -5.224 -1.352 1.00 0.00 C +ATOM 28 H2' A A 1 -15.788 -4.476 -1.719 1.00 0.00 H +ATOM 29 O2' A A 1 -17.740 -4.630 -1.099 1.00 0.00 O +ATOM 30 HO2' A A 1 -18.105 -4.132 -1.823 1.00 0.00 H +ATOM 31 O3' A A 1 -17.505 -5.994 -3.337 1.00 0.00 O +ATOM 32 P A A 2 -17.296 -6.152 -4.883 1.00 0.00 P +ATOM 33 OP1 A A 2 -17.905 -4.938 -5.544 1.00 0.00 O +ATOM 34 OP2 A A 2 -17.872 -7.496 -5.174 1.00 0.00 O +ATOM 35 O5' A A 2 -15.703 -6.171 -5.031 1.00 0.00 O +ATOM 36 C5' A A 2 -14.825 -5.015 -4.888 1.00 0.00 C +ATOM 37 H5' A A 2 -13.897 -5.468 -4.665 1.00 0.00 H +ATOM 38 H5'' A A 2 -15.054 -4.478 -3.999 1.00 0.00 H +ATOM 39 C4' A A 2 -14.560 -4.133 -6.171 1.00 0.00 C +ATOM 40 H4' A A 2 -15.301 -4.366 -6.884 1.00 0.00 H +ATOM 41 O4' A A 2 -14.446 -2.716 -5.942 1.00 0.00 O +ATOM 42 C1' A A 2 -13.611 -1.989 -6.800 1.00 0.00 C +ATOM 43 H1' A A 2 -14.283 -1.446 -7.433 1.00 0.00 H +ATOM 44 N9 A A 2 -12.688 -1.114 -6.055 1.00 0.00 N +ATOM 45 C8 A A 2 -12.625 -0.924 -4.692 1.00 0.00 C +ATOM 46 H8 A A 2 -13.204 -1.439 -3.997 1.00 0.00 H +ATOM 47 N7 A A 2 -11.786 0.048 -4.369 1.00 0.00 N +ATOM 48 C5 A A 2 -11.039 0.212 -5.572 1.00 0.00 C +ATOM 49 C6 A A 2 -9.886 0.906 -5.965 1.00 0.00 C +ATOM 50 N6 A A 2 -9.102 1.593 -5.175 1.00 0.00 N +ATOM 51 H61 A A 2 -8.132 1.817 -5.474 1.00 0.00 H +ATOM 52 H62 A A 2 -9.271 1.488 -4.137 1.00 0.00 H +ATOM 53 N1 A A 2 -9.482 0.918 -7.268 1.00 0.00 N +ATOM 54 C2 A A 2 -10.125 0.250 -8.123 1.00 0.00 C +ATOM 55 H2 A A 2 -9.623 0.368 -9.057 1.00 0.00 H +ATOM 56 N3 A A 2 -11.343 -0.369 -7.967 1.00 0.00 N +ATOM 57 C4 A A 2 -11.666 -0.406 -6.611 1.00 0.00 C +ATOM 58 C3' A A 2 -13.247 -4.464 -6.871 1.00 0.00 C +ATOM 59 H3' A A 2 -12.389 -4.500 -6.195 1.00 0.00 H +ATOM 60 C2' A A 2 -13.095 -3.120 -7.696 1.00 0.00 C +ATOM 61 H2' A A 2 -12.060 -2.933 -7.977 1.00 0.00 H +ATOM 62 O2' A A 2 -13.897 -3.176 -8.900 1.00 0.00 O +ATOM 63 HO2' A A 2 -13.247 -3.624 -9.494 1.00 0.00 H +ATOM 64 O3' A A 2 -13.284 -5.649 -7.718 1.00 0.00 O +ATOM 65 P A A 3 -11.996 -6.484 -8.213 1.00 0.00 P +ATOM 66 OP1 A A 3 -11.186 -5.562 -9.055 1.00 0.00 O +ATOM 67 OP2 A A 3 -12.454 -7.813 -8.745 1.00 0.00 O +ATOM 68 O5' A A 3 -11.171 -6.802 -6.829 1.00 0.00 O +ATOM 69 C5' A A 3 -10.129 -5.942 -6.400 1.00 0.00 C +ATOM 70 H5' A A 3 -10.458 -4.894 -6.329 1.00 0.00 H +ATOM 71 H5'' A A 3 -9.444 -5.907 -7.199 1.00 0.00 H +ATOM 72 C4' A A 3 -9.394 -6.574 -5.168 1.00 0.00 C +ATOM 73 H4' A A 3 -9.794 -7.543 -4.932 1.00 0.00 H +ATOM 74 O4' A A 3 -7.944 -6.597 -5.176 1.00 0.00 O +ATOM 75 C1' A A 3 -7.529 -6.905 -3.830 1.00 0.00 C +ATOM 76 H1' A A 3 -7.169 -7.955 -3.796 1.00 0.00 H +ATOM 77 N9 A A 3 -6.356 -6.058 -3.535 1.00 0.00 N +ATOM 78 C8 A A 3 -6.140 -4.707 -3.597 1.00 0.00 C +ATOM 79 H8 A A 3 -6.886 -3.968 -3.999 1.00 0.00 H +ATOM 80 N7 A A 3 -4.995 -4.279 -3.137 1.00 0.00 N +ATOM 81 C5 A A 3 -4.363 -5.412 -2.709 1.00 0.00 C +ATOM 82 C6 A A 3 -3.057 -5.690 -2.240 1.00 0.00 C +ATOM 83 N6 A A 3 -2.215 -4.758 -1.909 1.00 0.00 N +ATOM 84 H61 A A 3 -1.296 -5.006 -1.538 1.00 0.00 H +ATOM 85 H62 A A 3 -2.539 -3.827 -1.829 1.00 0.00 H +ATOM 86 N1 A A 3 -2.592 -6.958 -2.059 1.00 0.00 N +ATOM 87 C2 A A 3 -3.528 -7.911 -2.283 1.00 0.00 C +ATOM 88 H2 A A 3 -3.266 -8.923 -2.043 1.00 0.00 H +ATOM 89 N3 A A 3 -4.814 -7.763 -2.711 1.00 0.00 N +ATOM 90 C4 A A 3 -5.149 -6.498 -3.004 1.00 0.00 C +ATOM 91 C3' A A 3 -9.620 -5.862 -3.802 1.00 0.00 C +ATOM 92 H3' A A 3 -9.027 -4.887 -3.887 1.00 0.00 H +ATOM 93 C2' A A 3 -8.709 -6.662 -2.878 1.00 0.00 C +ATOM 94 H2' A A 3 -8.468 -5.999 -1.951 1.00 0.00 H +ATOM 95 O2' A A 3 -9.249 -7.971 -2.584 1.00 0.00 O +ATOM 96 HO2' A A 3 -9.964 -7.819 -1.976 1.00 0.00 H +ATOM 97 O3' A A 3 -10.934 -5.432 -3.510 1.00 0.00 O +ATOM 98 P C A 4 -11.196 -4.263 -2.427 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.371 -4.477 -1.262 1.00 0.00 O +ATOM 100 OP2 C A 4 -12.709 -4.113 -2.240 1.00 0.00 O +ATOM 101 O5' C A 4 -10.573 -3.011 -3.239 1.00 0.00 O +ATOM 102 C5' C A 4 -9.697 -2.062 -2.594 1.00 0.00 C +ATOM 103 H5' C A 4 -9.300 -1.408 -3.413 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.834 -2.562 -2.220 1.00 0.00 H +ATOM 105 C4' C A 4 -10.252 -1.120 -1.517 1.00 0.00 C +ATOM 106 H4' C A 4 -11.143 -0.679 -1.924 1.00 0.00 H +ATOM 107 O4' C A 4 -10.508 -1.639 -0.204 1.00 0.00 O +ATOM 108 C1' C A 4 -10.297 -0.541 0.758 1.00 0.00 C +ATOM 109 H1' C A 4 -11.209 -0.206 1.279 1.00 0.00 H +ATOM 110 N1 C A 4 -9.306 -0.991 1.778 1.00 0.00 N +ATOM 111 C6 C A 4 -8.229 -1.731 1.506 1.00 0.00 C +ATOM 112 H6 C A 4 -8.160 -2.128 0.525 1.00 0.00 H +ATOM 113 C5 C A 4 -7.153 -1.868 2.335 1.00 0.00 C +ATOM 114 H5 C A 4 -6.208 -2.349 1.991 1.00 0.00 H +ATOM 115 C4 C A 4 -7.333 -1.291 3.584 1.00 0.00 C +ATOM 116 N4 C A 4 -6.283 -1.171 4.310 1.00 0.00 N +ATOM 117 H41 C A 4 -6.396 -0.528 5.073 1.00 0.00 H +ATOM 118 H42 C A 4 -5.396 -1.480 3.965 1.00 0.00 H +ATOM 119 N3 C A 4 -8.488 -0.688 3.977 1.00 0.00 N +ATOM 120 C2 C A 4 -9.466 -0.485 3.081 1.00 0.00 C +ATOM 121 O2 C A 4 -10.492 0.072 3.451 1.00 0.00 O +ATOM 122 C3' C A 4 -9.285 0.025 -1.217 1.00 0.00 C +ATOM 123 H3' C A 4 -8.327 -0.448 -0.934 1.00 0.00 H +ATOM 124 C2' C A 4 -9.892 0.767 -0.025 1.00 0.00 C +ATOM 125 H2' C A 4 -9.183 1.120 0.633 1.00 0.00 H +ATOM 126 O2' C A 4 -11.058 1.628 -0.064 1.00 0.00 O +ATOM 127 HO2' C A 4 -11.092 2.030 -0.923 1.00 0.00 H +ATOM 128 O3' C A 4 -8.912 1.020 -2.283 1.00 0.00 O +ATOM 129 P G A 5 -7.505 1.644 -2.077 1.00 0.00 P +ATOM 130 OP1 G A 5 -7.412 2.143 -0.706 1.00 0.00 O +ATOM 131 OP2 G A 5 -7.349 2.644 -3.147 1.00 0.00 O +ATOM 132 O5' G A 5 -6.350 0.507 -2.337 1.00 0.00 O +ATOM 133 C5' G A 5 -5.595 0.101 -1.345 1.00 0.00 C +ATOM 134 H5' G A 5 -6.212 -0.310 -0.532 1.00 0.00 H +ATOM 135 H5'' G A 5 -4.927 0.906 -1.012 1.00 0.00 H +ATOM 136 C4' G A 5 -4.690 -1.113 -1.692 1.00 0.00 C +ATOM 137 H4' G A 5 -5.305 -2.002 -1.762 1.00 0.00 H +ATOM 138 O4' G A 5 -3.937 -0.850 -2.899 1.00 0.00 O +ATOM 139 C1' G A 5 -2.599 -0.365 -2.584 1.00 0.00 C +ATOM 140 H1' G A 5 -1.904 -0.555 -3.358 1.00 0.00 H +ATOM 141 N9 G A 5 -2.782 1.133 -2.694 1.00 0.00 N +ATOM 142 C8 G A 5 -3.379 1.849 -3.677 1.00 0.00 C +ATOM 143 H8 G A 5 -3.813 1.344 -4.556 1.00 0.00 H +ATOM 144 N7 G A 5 -3.310 3.167 -3.560 1.00 0.00 N +ATOM 145 C5 G A 5 -2.625 3.352 -2.365 1.00 0.00 C +ATOM 146 C6 G A 5 -2.326 4.520 -1.648 1.00 0.00 C +ATOM 147 O6 G A 5 -2.446 5.748 -1.947 1.00 0.00 O +ATOM 148 N1 G A 5 -1.814 4.255 -0.405 1.00 0.00 N +ATOM 149 H1 G A 5 -1.646 5.007 0.237 1.00 0.00 H +ATOM 150 C2 G A 5 -1.608 3.030 0.070 1.00 0.00 C +ATOM 151 N2 G A 5 -1.029 2.967 1.292 1.00 0.00 N +ATOM 152 H21 G A 5 -0.727 3.818 1.795 1.00 0.00 H +ATOM 153 H22 G A 5 -0.762 2.031 1.641 1.00 0.00 H +ATOM 154 N3 G A 5 -1.881 1.896 -0.550 1.00 0.00 N +ATOM 155 C4 G A 5 -2.399 2.106 -1.777 1.00 0.00 C +ATOM 156 C3' G A 5 -3.682 -1.274 -0.546 1.00 0.00 C +ATOM 157 H3' G A 5 -3.711 -0.398 0.081 1.00 0.00 H +ATOM 158 C2' G A 5 -2.307 -1.053 -1.238 1.00 0.00 C +ATOM 159 H2' G A 5 -1.597 -0.425 -0.723 1.00 0.00 H +ATOM 160 O2' G A 5 -1.694 -2.164 -1.814 1.00 0.00 O +ATOM 161 HO2' G A 5 -1.384 -2.639 -1.066 1.00 0.00 H +ATOM 162 O3' G A 5 -3.839 -2.413 0.268 1.00 0.00 O +ATOM 163 P U A 6 -3.124 -2.523 1.740 1.00 0.00 P +ATOM 164 OP1 U A 6 -3.939 -1.580 2.589 1.00 0.00 O +ATOM 165 OP2 U A 6 -1.646 -2.371 1.683 1.00 0.00 O +ATOM 166 O5' U A 6 -3.533 -4.099 2.291 1.00 0.00 O +ATOM 167 C5' U A 6 -3.266 -4.353 3.686 1.00 0.00 C +ATOM 168 H5' U A 6 -3.839 -3.644 4.239 1.00 0.00 H +ATOM 169 H5'' U A 6 -2.220 -4.165 3.893 1.00 0.00 H +ATOM 170 C4' U A 6 -3.700 -5.808 4.025 1.00 0.00 C +ATOM 171 H4' U A 6 -4.799 -5.836 4.234 1.00 0.00 H +ATOM 172 O4' U A 6 -3.443 -6.756 2.968 1.00 0.00 O +ATOM 173 C1' U A 6 -2.250 -7.444 3.260 1.00 0.00 C +ATOM 174 H1' U A 6 -2.309 -8.457 2.845 1.00 0.00 H +ATOM 175 N1 U A 6 -0.872 -6.894 2.953 1.00 0.00 N +ATOM 176 C6 U A 6 -0.885 -5.898 2.016 1.00 0.00 C +ATOM 177 H6 U A 6 -1.753 -5.336 1.644 1.00 0.00 H +ATOM 178 C5 U A 6 0.312 -5.434 1.544 1.00 0.00 C +ATOM 179 H5 U A 6 0.235 -4.704 0.797 1.00 0.00 H +ATOM 180 C4 U A 6 1.571 -5.839 2.014 1.00 0.00 C +ATOM 181 O4 U A 6 2.661 -5.492 1.517 1.00 0.00 O +ATOM 182 N3 U A 6 1.540 -6.773 3.038 1.00 0.00 N +ATOM 183 H3 U A 6 2.435 -7.065 3.458 1.00 0.00 H +ATOM 184 C2 U A 6 0.377 -7.378 3.502 1.00 0.00 C +ATOM 185 O2 U A 6 0.428 -8.397 4.107 1.00 0.00 O +ATOM 186 C3' U A 6 -3.004 -6.370 5.286 1.00 0.00 C +ATOM 187 H3' U A 6 -2.225 -5.687 5.551 1.00 0.00 H +ATOM 188 C2' U A 6 -2.438 -7.784 4.756 1.00 0.00 C +ATOM 189 H2' U A 6 -1.430 -8.042 5.284 1.00 0.00 H +ATOM 190 O2' U A 6 -3.292 -8.903 4.780 1.00 0.00 O +ATOM 191 HO2' U A 6 -3.090 -9.406 5.596 1.00 0.00 H +ATOM 192 O3' U A 6 -3.979 -6.499 6.302 1.00 0.00 O +ATOM 193 P A A 7 -3.706 -7.046 7.784 1.00 0.00 P +ATOM 194 OP1 A A 7 -2.497 -7.878 7.851 1.00 0.00 O +ATOM 195 OP2 A A 7 -5.024 -7.507 8.339 1.00 0.00 O +ATOM 196 O5' A A 7 -3.306 -5.758 8.667 1.00 0.00 O +ATOM 197 C5' A A 7 -4.323 -5.002 9.318 1.00 0.00 C +ATOM 198 H5' A A 7 -4.933 -5.706 9.870 1.00 0.00 H +ATOM 199 H5'' A A 7 -4.870 -4.469 8.551 1.00 0.00 H +ATOM 200 C4' A A 7 -3.700 -3.998 10.341 1.00 0.00 C +ATOM 201 H4' A A 7 -3.142 -4.631 11.044 1.00 0.00 H +ATOM 202 O4' A A 7 -2.976 -2.809 9.915 1.00 0.00 O +ATOM 203 C1' A A 7 -3.918 -1.849 9.553 1.00 0.00 C +ATOM 204 H1' A A 7 -3.654 -0.968 10.127 1.00 0.00 H +ATOM 205 N9 A A 7 -3.856 -1.634 8.093 1.00 0.00 N +ATOM 206 C8 A A 7 -3.304 -2.401 7.071 1.00 0.00 C +ATOM 207 H8 A A 7 -2.950 -3.434 7.318 1.00 0.00 H +ATOM 208 N7 A A 7 -3.248 -1.827 5.930 1.00 0.00 N +ATOM 209 C5 A A 7 -3.810 -0.613 6.163 1.00 0.00 C +ATOM 210 C6 A A 7 -3.913 0.567 5.378 1.00 0.00 C +ATOM 211 N6 A A 7 -3.731 0.715 4.059 1.00 0.00 N +ATOM 212 H61 A A 7 -4.220 1.471 3.554 1.00 0.00 H +ATOM 213 H62 A A 7 -3.319 -0.074 3.569 1.00 0.00 H +ATOM 214 N1 A A 7 -4.351 1.688 5.886 1.00 0.00 N +ATOM 215 C2 A A 7 -4.616 1.687 7.150 1.00 0.00 C +ATOM 216 H2 A A 7 -4.870 2.703 7.443 1.00 0.00 H +ATOM 217 N3 A A 7 -4.551 0.740 8.055 1.00 0.00 N +ATOM 218 C4 A A 7 -4.109 -0.417 7.465 1.00 0.00 C +ATOM 219 C3' A A 7 -4.838 -3.392 11.137 1.00 0.00 C +ATOM 220 H3' A A 7 -5.636 -4.138 11.197 1.00 0.00 H +ATOM 221 C2' A A 7 -5.310 -2.301 10.138 1.00 0.00 C +ATOM 222 H2' A A 7 -5.835 -2.887 9.404 1.00 0.00 H +ATOM 223 O2' A A 7 -6.109 -1.246 10.632 1.00 0.00 O +ATOM 224 HO2' A A 7 -6.201 -0.465 9.991 1.00 0.00 H +ATOM 225 O3' A A 7 -4.575 -2.744 12.419 1.00 0.00 O +ATOM 226 P A A 8 -3.875 -3.489 13.658 1.00 0.00 P +ATOM 227 OP1 A A 8 -4.721 -4.622 14.027 1.00 0.00 O +ATOM 228 OP2 A A 8 -3.472 -2.506 14.658 1.00 0.00 O +ATOM 229 O5' A A 8 -2.443 -4.136 13.207 1.00 0.00 O +ATOM 230 C5' A A 8 -1.345 -3.301 12.825 1.00 0.00 C +ATOM 231 H5' A A 8 -1.131 -2.609 13.647 1.00 0.00 H +ATOM 232 H5'' A A 8 -1.461 -2.707 11.917 1.00 0.00 H +ATOM 233 C4' A A 8 -0.125 -4.163 12.509 1.00 0.00 C +ATOM 234 H4' A A 8 -0.129 -4.892 13.256 1.00 0.00 H +ATOM 235 O4' A A 8 -0.350 -4.860 11.270 1.00 0.00 O +ATOM 236 C1' A A 8 0.804 -4.879 10.471 1.00 0.00 C +ATOM 237 H1' A A 8 1.070 -5.866 10.030 1.00 0.00 H +ATOM 238 N9 A A 8 0.604 -3.944 9.269 1.00 0.00 N +ATOM 239 C8 A A 8 0.141 -2.659 9.295 1.00 0.00 C +ATOM 240 H8 A A 8 -0.217 -2.178 10.234 1.00 0.00 H +ATOM 241 N7 A A 8 -0.136 -2.192 8.105 1.00 0.00 N +ATOM 242 C5 A A 8 0.295 -3.241 7.250 1.00 0.00 C +ATOM 243 C6 A A 8 0.386 -3.474 5.828 1.00 0.00 C +ATOM 244 N6 A A 8 0.139 -2.589 4.890 1.00 0.00 N +ATOM 245 H61 A A 8 0.092 -3.005 3.957 1.00 0.00 H +ATOM 246 H62 A A 8 -0.458 -1.777 5.151 1.00 0.00 H +ATOM 247 N1 A A 8 0.897 -4.593 5.299 1.00 0.00 N +ATOM 248 C2 A A 8 1.340 -5.490 6.181 1.00 0.00 C +ATOM 249 H2 A A 8 1.760 -6.255 5.699 1.00 0.00 H +ATOM 250 N3 A A 8 1.383 -5.525 7.487 1.00 0.00 N +ATOM 251 C4 A A 8 0.777 -4.344 7.945 1.00 0.00 C +ATOM 252 C3' A A 8 1.221 -3.548 12.475 1.00 0.00 C +ATOM 253 H3' A A 8 1.063 -2.517 11.997 1.00 0.00 H +ATOM 254 C2' A A 8 1.902 -4.592 11.542 1.00 0.00 C +ATOM 255 H2' A A 8 2.661 -4.095 10.960 1.00 0.00 H +ATOM 256 O2' A A 8 2.465 -5.757 12.180 1.00 0.00 O +ATOM 257 HO2' A A 8 3.398 -5.488 12.249 1.00 0.00 H +ATOM 258 O3' A A 8 1.820 -3.404 13.800 1.00 0.00 O +ATOM 259 HO3' A A 8 1.156 -2.987 14.362 1.00 0.00 H +TER 260 A A 8 +ATOM 261 HO5' A B 1 3.629 6.379 6.310 1.00 0.00 H +ATOM 262 O5' A B 1 3.058 6.662 7.044 1.00 0.00 O +ATOM 263 C5' A B 1 2.083 7.518 6.541 1.00 0.00 C +ATOM 264 H5' A B 1 1.962 7.178 5.592 1.00 0.00 H +ATOM 265 H5'' A B 1 2.561 8.475 6.392 1.00 0.00 H +ATOM 266 C4' A B 1 0.710 7.581 7.247 1.00 0.00 C +ATOM 267 H4' A B 1 0.104 8.242 6.700 1.00 0.00 H +ATOM 268 O4' A B 1 0.028 6.374 7.061 1.00 0.00 O +ATOM 269 C1' A B 1 0.164 5.553 8.160 1.00 0.00 C +ATOM 270 H1' A B 1 -0.843 5.382 8.556 1.00 0.00 H +ATOM 271 N9 A B 1 0.829 4.339 7.711 1.00 0.00 N +ATOM 272 C8 A B 1 2.076 3.842 8.103 1.00 0.00 C +ATOM 273 H8 A B 1 2.671 4.508 8.709 1.00 0.00 H +ATOM 274 N7 A B 1 2.462 2.750 7.485 1.00 0.00 N +ATOM 275 C5 A B 1 1.357 2.429 6.663 1.00 0.00 C +ATOM 276 C6 A B 1 0.950 1.312 5.906 1.00 0.00 C +ATOM 277 N6 A B 1 1.683 0.341 5.612 1.00 0.00 N +ATOM 278 H61 A B 1 1.273 -0.375 5.138 1.00 0.00 H +ATOM 279 H62 A B 1 2.646 0.330 5.931 1.00 0.00 H +ATOM 280 N1 A B 1 -0.289 1.297 5.380 1.00 0.00 N +ATOM 281 C2 A B 1 -1.132 2.243 5.658 1.00 0.00 C +ATOM 282 H2 A B 1 -2.068 2.322 5.083 1.00 0.00 H +ATOM 283 N3 A B 1 -0.935 3.312 6.375 1.00 0.00 N +ATOM 284 C4 A B 1 0.315 3.328 6.920 1.00 0.00 C +ATOM 285 C3' A B 1 0.802 7.821 8.763 1.00 0.00 C +ATOM 286 H3' A B 1 1.772 8.246 8.967 1.00 0.00 H +ATOM 287 C2' A B 1 0.915 6.413 9.236 1.00 0.00 C +ATOM 288 H2' A B 1 2.012 6.256 9.316 1.00 0.00 H +ATOM 289 O2' A B 1 0.268 6.183 10.449 1.00 0.00 O +ATOM 290 HO2' A B 1 -0.424 6.858 10.642 1.00 0.00 H +ATOM 291 O3' A B 1 -0.183 8.684 9.367 1.00 0.00 O +ATOM 292 P A B 2 -0.111 10.290 9.033 1.00 0.00 P +ATOM 293 OP1 A B 2 1.293 10.710 9.090 1.00 0.00 O +ATOM 294 OP2 A B 2 -1.098 10.990 9.934 1.00 0.00 O +ATOM 295 O5' A B 2 -0.560 10.334 7.550 1.00 0.00 O +ATOM 296 C5' A B 2 0.244 10.795 6.495 1.00 0.00 C +ATOM 297 H5' A B 2 1.194 10.182 6.463 1.00 0.00 H +ATOM 298 H5'' A B 2 0.612 11.769 6.844 1.00 0.00 H +ATOM 299 C4' A B 2 -0.562 10.815 5.166 1.00 0.00 C +ATOM 300 H4' A B 2 0.052 11.392 4.450 1.00 0.00 H +ATOM 301 O4' A B 2 -0.981 9.591 4.552 1.00 0.00 O +ATOM 302 C1' A B 2 -2.460 9.647 4.434 1.00 0.00 C +ATOM 303 H1' A B 2 -2.748 10.016 3.485 1.00 0.00 H +ATOM 304 N9 A B 2 -3.208 8.357 4.536 1.00 0.00 N +ATOM 305 C8 A B 2 -2.790 7.207 5.197 1.00 0.00 C +ATOM 306 H8 A B 2 -2.152 7.234 6.099 1.00 0.00 H +ATOM 307 N7 A B 2 -3.306 6.079 4.675 1.00 0.00 N +ATOM 308 C5 A B 2 -4.074 6.512 3.535 1.00 0.00 C +ATOM 309 C6 A B 2 -4.867 5.901 2.605 1.00 0.00 C +ATOM 310 N6 A B 2 -5.026 4.575 2.377 1.00 0.00 N +ATOM 311 H61 A B 2 -5.674 4.364 1.621 1.00 0.00 H +ATOM 312 H62 A B 2 -4.504 3.858 2.832 1.00 0.00 H +ATOM 313 N1 A B 2 -5.491 6.624 1.620 1.00 0.00 N +ATOM 314 C2 A B 2 -5.354 7.942 1.688 1.00 0.00 C +ATOM 315 H2 A B 2 -5.820 8.532 0.831 1.00 0.00 H +ATOM 316 N3 A B 2 -4.672 8.684 2.570 1.00 0.00 N +ATOM 317 C4 A B 2 -4.021 7.910 3.446 1.00 0.00 C +ATOM 318 C3' A B 2 -1.880 11.656 5.309 1.00 0.00 C +ATOM 319 H3' A B 2 -1.830 12.447 6.143 1.00 0.00 H +ATOM 320 C2' A B 2 -2.968 10.565 5.508 1.00 0.00 C +ATOM 321 H2' A B 2 -2.870 10.026 6.491 1.00 0.00 H +ATOM 322 O2' A B 2 -4.294 11.035 5.501 1.00 0.00 O +ATOM 323 HO2' A B 2 -4.820 10.284 5.219 1.00 0.00 H +ATOM 324 O3' A B 2 -2.204 12.480 4.139 1.00 0.00 O +ATOM 325 P A B 3 -1.186 13.479 3.372 1.00 0.00 P +ATOM 326 OP1 A B 3 -0.043 13.888 4.270 1.00 0.00 O +ATOM 327 OP2 A B 3 -2.012 14.639 2.874 1.00 0.00 O +ATOM 328 O5' A B 3 -0.647 12.654 2.152 1.00 0.00 O +ATOM 329 C5' A B 3 -1.493 12.130 1.123 1.00 0.00 C +ATOM 330 H5' A B 3 -2.016 12.859 0.554 1.00 0.00 H +ATOM 331 H5'' A B 3 -2.198 11.452 1.644 1.00 0.00 H +ATOM 332 C4' A B 3 -0.818 11.260 0.125 1.00 0.00 C +ATOM 333 H4' A B 3 -0.072 11.853 -0.486 1.00 0.00 H +ATOM 334 O4' A B 3 0.065 10.331 0.706 1.00 0.00 O +ATOM 335 C1' A B 3 0.260 9.254 -0.249 1.00 0.00 C +ATOM 336 H1' A B 3 1.251 9.184 -0.628 1.00 0.00 H +ATOM 337 N9 A B 3 -0.189 8.148 0.600 1.00 0.00 N +ATOM 338 C8 A B 3 -1.420 7.609 0.687 1.00 0.00 C +ATOM 339 H8 A B 3 -2.264 7.787 -0.003 1.00 0.00 H +ATOM 340 N7 A B 3 -1.537 6.721 1.536 1.00 0.00 N +ATOM 341 C5 A B 3 -0.237 6.507 2.018 1.00 0.00 C +ATOM 342 C6 A B 3 0.392 5.744 3.016 1.00 0.00 C +ATOM 343 N6 A B 3 -0.245 5.024 3.837 1.00 0.00 N +ATOM 344 H61 A B 3 0.223 4.456 4.467 1.00 0.00 H +ATOM 345 H62 A B 3 -1.262 5.027 3.896 1.00 0.00 H +ATOM 346 N1 A B 3 1.708 5.733 3.282 1.00 0.00 N +ATOM 347 C2 A B 3 2.416 6.654 2.538 1.00 0.00 C +ATOM 348 H2 A B 3 3.449 6.733 2.810 1.00 0.00 H +ATOM 349 N3 A B 3 1.965 7.522 1.613 1.00 0.00 N +ATOM 350 C4 A B 3 0.619 7.364 1.381 1.00 0.00 C +ATOM 351 C3' A B 3 -1.789 10.550 -0.764 1.00 0.00 C +ATOM 352 H3' A B 3 -2.421 9.998 -0.129 1.00 0.00 H +ATOM 353 C2' A B 3 -0.707 9.572 -1.441 1.00 0.00 C +ATOM 354 H2' A B 3 -1.189 8.634 -1.776 1.00 0.00 H +ATOM 355 O2' A B 3 0.171 10.165 -2.384 1.00 0.00 O +ATOM 356 HO2' A B 3 0.814 9.527 -2.669 1.00 0.00 H +ATOM 357 O3' A B 3 -2.502 11.451 -1.629 1.00 0.00 O +ATOM 358 HO3' A B 3 -3.368 11.080 -1.861 1.00 0.00 H +TER 359 A B 3 +ATOM 360 HO5' C C 1 3.311 -6.242 -10.090 1.00 0.00 H +ATOM 361 O5' C C 1 3.449 -6.756 -10.875 1.00 0.00 O +ATOM 362 C5' C C 1 2.236 -6.347 -11.497 1.00 0.00 C +ATOM 363 H5' C C 1 1.427 -7.076 -11.474 1.00 0.00 H +ATOM 364 H5'' C C 1 2.528 -6.104 -12.499 1.00 0.00 H +ATOM 365 C4' C C 1 1.567 -5.063 -11.071 1.00 0.00 C +ATOM 366 H4' C C 1 0.714 -4.910 -11.736 1.00 0.00 H +ATOM 367 O4' C C 1 0.940 -5.196 -9.804 1.00 0.00 O +ATOM 368 C1' C C 1 0.803 -3.818 -9.418 1.00 0.00 C +ATOM 369 H1' C C 1 0.029 -3.465 -10.105 1.00 0.00 H +ATOM 370 N1 C C 1 0.195 -3.599 -8.076 1.00 0.00 N +ATOM 371 C6 C C 1 0.790 -2.915 -7.060 1.00 0.00 C +ATOM 372 H6 C C 1 1.763 -2.394 -7.256 1.00 0.00 H +ATOM 373 C5 C C 1 0.222 -2.767 -5.822 1.00 0.00 C +ATOM 374 H5 C C 1 0.742 -2.152 -5.044 1.00 0.00 H +ATOM 375 C4 C C 1 -1.109 -3.249 -5.701 1.00 0.00 C +ATOM 376 N4 C C 1 -1.702 -3.055 -4.546 1.00 0.00 N +ATOM 377 H41 C C 1 -2.580 -3.334 -4.493 1.00 0.00 H +ATOM 378 H42 C C 1 -1.211 -2.679 -3.785 1.00 0.00 H +ATOM 379 N3 C C 1 -1.777 -3.783 -6.683 1.00 0.00 N +ATOM 380 C2 C C 1 -1.106 -4.010 -7.885 1.00 0.00 C +ATOM 381 O2 C C 1 -1.744 -4.467 -8.856 1.00 0.00 O +ATOM 382 C3' C C 1 2.395 -3.745 -11.112 1.00 0.00 C +ATOM 383 H3' C C 1 3.463 -4.023 -11.279 1.00 0.00 H +ATOM 384 C2' C C 1 2.212 -3.242 -9.702 1.00 0.00 C +ATOM 385 H2' C C 1 2.962 -3.740 -9.094 1.00 0.00 H +ATOM 386 O2' C C 1 2.397 -1.776 -9.677 1.00 0.00 O +ATOM 387 HO2' C C 1 1.951 -1.526 -8.849 1.00 0.00 H +ATOM 388 O3' C C 1 1.945 -2.858 -12.222 1.00 0.00 O +ATOM 389 P C C 2 2.195 -3.265 -13.762 1.00 0.00 P +ATOM 390 OP1 C C 2 1.388 -4.416 -14.201 1.00 0.00 O +ATOM 391 OP2 C C 2 3.605 -3.231 -14.096 1.00 0.00 O +ATOM 392 O5' C C 2 1.493 -2.033 -14.545 1.00 0.00 O +ATOM 393 C5' C C 2 1.928 -0.684 -14.254 1.00 0.00 C +ATOM 394 H5' C C 2 2.892 -0.533 -14.723 1.00 0.00 H +ATOM 395 H5'' C C 2 2.094 -0.538 -13.118 1.00 0.00 H +ATOM 396 C4' C C 2 0.959 0.434 -14.734 1.00 0.00 C +ATOM 397 H4' C C 2 0.476 0.168 -15.654 1.00 0.00 H +ATOM 398 O4' C C 2 -0.129 0.388 -13.798 1.00 0.00 O +ATOM 399 C1' C C 2 -0.502 1.711 -13.599 1.00 0.00 C +ATOM 400 H1' C C 2 -1.550 1.815 -13.842 1.00 0.00 H +ATOM 401 N1 C C 2 -0.269 2.135 -12.232 1.00 0.00 N +ATOM 402 C6 C C 2 0.501 1.393 -11.368 1.00 0.00 C +ATOM 403 H6 C C 2 0.880 0.450 -11.623 1.00 0.00 H +ATOM 404 C5 C C 2 0.776 1.811 -10.127 1.00 0.00 C +ATOM 405 H5 C C 2 1.408 1.222 -9.418 1.00 0.00 H +ATOM 406 C4 C C 2 0.122 2.972 -9.609 1.00 0.00 C +ATOM 407 N4 C C 2 0.199 3.368 -8.347 1.00 0.00 N +ATOM 408 H41 C C 2 -0.414 4.052 -8.132 1.00 0.00 H +ATOM 409 H42 C C 2 0.717 2.873 -7.610 1.00 0.00 H +ATOM 410 N3 C C 2 -0.650 3.709 -10.422 1.00 0.00 N +ATOM 411 C2 C C 2 -0.826 3.348 -11.769 1.00 0.00 C +ATOM 412 O2 C C 2 -1.568 4.053 -12.400 1.00 0.00 O +ATOM 413 C3' C C 2 1.519 1.904 -14.876 1.00 0.00 C +ATOM 414 H3' C C 2 2.170 2.161 -14.017 1.00 0.00 H +ATOM 415 C2' C C 2 0.199 2.625 -14.683 1.00 0.00 C +ATOM 416 H2' C C 2 0.462 3.619 -14.358 1.00 0.00 H +ATOM 417 O2' C C 2 -0.579 2.670 -15.867 1.00 0.00 O +ATOM 418 HO2' C C 2 -1.508 2.944 -15.548 1.00 0.00 H +ATOM 419 O3' C C 2 2.244 2.088 -16.120 1.00 0.00 O +ATOM 420 P C C 3 3.133 3.403 -16.341 1.00 0.00 P +ATOM 421 OP1 C C 3 2.424 4.609 -15.899 1.00 0.00 O +ATOM 422 OP2 C C 3 3.430 3.366 -17.813 1.00 0.00 O +ATOM 423 O5' C C 3 4.588 3.319 -15.664 1.00 0.00 O +ATOM 424 C5' C C 3 4.752 3.570 -14.226 1.00 0.00 C +ATOM 425 H5' C C 3 4.307 2.836 -13.580 1.00 0.00 H +ATOM 426 H5'' C C 3 4.386 4.579 -13.941 1.00 0.00 H +ATOM 427 C4' C C 3 6.243 3.546 -13.938 1.00 0.00 C +ATOM 428 H4' C C 3 6.543 4.591 -14.123 1.00 0.00 H +ATOM 429 O4' C C 3 6.435 3.315 -12.596 1.00 0.00 O +ATOM 430 C1' C C 3 7.490 2.488 -12.253 1.00 0.00 C +ATOM 431 H1' C C 3 8.392 3.160 -12.168 1.00 0.00 H +ATOM 432 N1 C C 3 7.353 1.706 -10.971 1.00 0.00 N +ATOM 433 C6 C C 3 6.241 0.895 -10.785 1.00 0.00 C +ATOM 434 H6 C C 3 5.480 0.854 -11.527 1.00 0.00 H +ATOM 435 C5 C C 3 5.968 0.295 -9.614 1.00 0.00 C +ATOM 436 H5 C C 3 5.008 -0.215 -9.542 1.00 0.00 H +ATOM 437 C4 C C 3 7.010 0.426 -8.626 1.00 0.00 C +ATOM 438 N4 C C 3 6.927 -0.171 -7.465 1.00 0.00 N +ATOM 439 H41 C C 3 7.802 -0.171 -6.972 1.00 0.00 H +ATOM 440 H42 C C 3 6.131 -0.592 -7.149 1.00 0.00 H +ATOM 441 N3 C C 3 8.179 1.027 -8.843 1.00 0.00 N +ATOM 442 C2 C C 3 8.365 1.751 -9.990 1.00 0.00 C +ATOM 443 O2 C C 3 9.396 2.377 -10.237 1.00 0.00 O +ATOM 444 C3' C C 3 7.222 2.559 -14.643 1.00 0.00 C +ATOM 445 H3' C C 3 6.644 2.079 -15.355 1.00 0.00 H +ATOM 446 C2' C C 3 7.633 1.553 -13.461 1.00 0.00 C +ATOM 447 H2' C C 3 6.957 0.751 -13.384 1.00 0.00 H +ATOM 448 O2' C C 3 8.926 0.928 -13.442 1.00 0.00 O +ATOM 449 HO2' C C 3 8.951 0.280 -12.768 1.00 0.00 H +ATOM 450 O3' C C 3 8.281 3.226 -15.295 1.00 0.00 O +ATOM 451 HO3' C C 3 8.427 4.136 -14.949 1.00 0.00 H +TER 452 C C 3 +ATOM 453 HO5' G D 1 13.073 5.201 5.132 1.00 0.00 H +ATOM 454 O5' G D 1 12.623 4.635 4.535 1.00 0.00 O +ATOM 455 C5' G D 1 11.677 5.338 3.706 1.00 0.00 C +ATOM 456 H5' G D 1 11.171 4.634 3.118 1.00 0.00 H +ATOM 457 H5'' G D 1 12.147 6.122 3.171 1.00 0.00 H +ATOM 458 C4' G D 1 10.626 6.061 4.607 1.00 0.00 C +ATOM 459 H4' G D 1 9.915 6.643 4.029 1.00 0.00 H +ATOM 460 O4' G D 1 9.824 5.069 5.296 1.00 0.00 O +ATOM 461 C1' G D 1 9.579 5.649 6.588 1.00 0.00 C +ATOM 462 H1' G D 1 8.804 6.450 6.519 1.00 0.00 H +ATOM 463 N9 G D 1 9.019 4.617 7.526 1.00 0.00 N +ATOM 464 C8 G D 1 9.653 4.011 8.560 1.00 0.00 C +ATOM 465 H8 G D 1 10.644 4.214 8.801 1.00 0.00 H +ATOM 466 N7 G D 1 8.907 3.107 9.186 1.00 0.00 N +ATOM 467 C5 G D 1 7.661 3.165 8.553 1.00 0.00 C +ATOM 468 C6 G D 1 6.418 2.457 8.716 1.00 0.00 C +ATOM 469 O6 G D 1 6.129 1.599 9.560 1.00 0.00 O +ATOM 470 N1 G D 1 5.467 2.798 7.709 1.00 0.00 N +ATOM 471 H1 G D 1 4.474 2.506 7.782 1.00 0.00 H +ATOM 472 C2 G D 1 5.662 3.722 6.688 1.00 0.00 C +ATOM 473 N2 G D 1 4.673 4.077 5.968 1.00 0.00 N +ATOM 474 H21 G D 1 4.744 4.905 5.359 1.00 0.00 H +ATOM 475 H22 G D 1 3.718 3.799 6.222 1.00 0.00 H +ATOM 476 N3 G D 1 6.854 4.378 6.586 1.00 0.00 N +ATOM 477 C4 G D 1 7.807 4.046 7.461 1.00 0.00 C +ATOM 478 C3' G D 1 11.346 6.904 5.737 1.00 0.00 C +ATOM 479 H3' G D 1 12.468 6.837 5.624 1.00 0.00 H +ATOM 480 C2' G D 1 10.942 6.225 7.002 1.00 0.00 C +ATOM 481 H2' G D 1 11.517 5.336 6.882 1.00 0.00 H +ATOM 482 O2' G D 1 11.269 6.827 8.239 1.00 0.00 O +ATOM 483 HO2' G D 1 10.651 7.498 8.384 1.00 0.00 H +ATOM 484 O3' G D 1 10.794 8.170 5.693 1.00 0.00 O +ATOM 485 P G D 2 11.498 9.361 4.883 1.00 0.00 P +ATOM 486 OP1 G D 2 12.578 8.848 3.918 1.00 0.00 O +ATOM 487 OP2 G D 2 11.850 10.375 5.931 1.00 0.00 O +ATOM 488 O5' G D 2 10.280 9.996 4.026 1.00 0.00 O +ATOM 489 C5' G D 2 9.756 9.422 2.833 1.00 0.00 C +ATOM 490 H5' G D 2 9.187 8.582 3.200 1.00 0.00 H +ATOM 491 H5'' G D 2 10.652 9.069 2.199 1.00 0.00 H +ATOM 492 C4' G D 2 8.881 10.502 2.014 1.00 0.00 C +ATOM 493 H4' G D 2 8.497 10.099 1.064 1.00 0.00 H +ATOM 494 O4' G D 2 7.635 10.778 2.646 1.00 0.00 O +ATOM 495 C1' G D 2 7.512 12.169 2.761 1.00 0.00 C +ATOM 496 H1' G D 2 6.989 12.608 1.922 1.00 0.00 H +ATOM 497 N9 G D 2 6.684 12.632 3.916 1.00 0.00 N +ATOM 498 C8 G D 2 7.141 13.303 5.001 1.00 0.00 C +ATOM 499 H8 G D 2 8.211 13.331 5.307 1.00 0.00 H +ATOM 500 N7 G D 2 6.213 13.835 5.754 1.00 0.00 N +ATOM 501 C5 G D 2 5.000 13.400 5.073 1.00 0.00 C +ATOM 502 C6 G D 2 3.605 13.628 5.282 1.00 0.00 C +ATOM 503 O6 G D 2 3.078 14.390 6.081 1.00 0.00 O +ATOM 504 N1 G D 2 2.737 12.985 4.430 1.00 0.00 N +ATOM 505 H1 G D 2 1.749 13.164 4.520 1.00 0.00 H +ATOM 506 C2 G D 2 3.169 12.182 3.427 1.00 0.00 C +ATOM 507 N2 G D 2 2.276 11.702 2.699 1.00 0.00 N +ATOM 508 H21 G D 2 1.298 11.835 2.817 1.00 0.00 H +ATOM 509 H22 G D 2 2.589 11.159 1.931 1.00 0.00 H +ATOM 510 N3 G D 2 4.442 11.980 3.118 1.00 0.00 N +ATOM 511 C4 G D 2 5.345 12.614 3.958 1.00 0.00 C +ATOM 512 C3' G D 2 9.708 11.787 1.709 1.00 0.00 C +ATOM 513 H3' G D 2 10.808 11.631 1.940 1.00 0.00 H +ATOM 514 C2' G D 2 8.982 12.604 2.799 1.00 0.00 C +ATOM 515 H2' G D 2 9.489 12.247 3.718 1.00 0.00 H +ATOM 516 O2' G D 2 9.168 14.071 2.786 1.00 0.00 O +ATOM 517 HO2' G D 2 9.964 14.186 2.332 1.00 0.00 H +ATOM 518 O3' G D 2 9.494 12.241 0.382 1.00 0.00 O +ATOM 519 P G D 3 10.654 12.360 -0.787 1.00 0.00 P +ATOM 520 OP1 G D 3 11.799 11.443 -0.582 1.00 0.00 O +ATOM 521 OP2 G D 3 10.959 13.814 -1.118 1.00 0.00 O +ATOM 522 O5' G D 3 9.878 11.724 -2.064 1.00 0.00 O +ATOM 523 C5' G D 3 9.291 10.478 -1.986 1.00 0.00 C +ATOM 524 H5' G D 3 8.455 10.417 -1.266 1.00 0.00 H +ATOM 525 H5'' G D 3 10.028 9.731 -1.686 1.00 0.00 H +ATOM 526 C4' G D 3 8.799 9.900 -3.286 1.00 0.00 C +ATOM 527 H4' G D 3 9.731 9.781 -3.832 1.00 0.00 H +ATOM 528 O4' G D 3 8.143 8.657 -3.019 1.00 0.00 O +ATOM 529 C1' G D 3 7.397 8.382 -4.187 1.00 0.00 C +ATOM 530 H1' G D 3 8.056 7.933 -4.898 1.00 0.00 H +ATOM 531 N9 G D 3 6.268 7.443 -4.140 1.00 0.00 N +ATOM 532 C8 G D 3 6.093 6.233 -4.752 1.00 0.00 C +ATOM 533 H8 G D 3 6.676 5.927 -5.534 1.00 0.00 H +ATOM 534 N7 G D 3 5.121 5.418 -4.325 1.00 0.00 N +ATOM 535 C5 G D 3 4.560 6.160 -3.295 1.00 0.00 C +ATOM 536 C6 G D 3 3.460 5.899 -2.395 1.00 0.00 C +ATOM 537 O6 G D 3 2.735 4.890 -2.333 1.00 0.00 O +ATOM 538 N1 G D 3 3.341 6.799 -1.375 1.00 0.00 N +ATOM 539 H1 G D 3 2.485 6.642 -0.780 1.00 0.00 H +ATOM 540 C2 G D 3 3.966 8.008 -1.388 1.00 0.00 C +ATOM 541 N2 G D 3 3.622 8.786 -0.384 1.00 0.00 N +ATOM 542 H21 G D 3 2.999 8.333 0.373 1.00 0.00 H +ATOM 543 H22 G D 3 4.222 9.521 -0.198 1.00 0.00 H +ATOM 544 N3 G D 3 4.998 8.385 -2.182 1.00 0.00 N +ATOM 545 C4 G D 3 5.291 7.394 -3.105 1.00 0.00 C +ATOM 546 C3' G D 3 7.656 10.691 -4.012 1.00 0.00 C +ATOM 547 H3' G D 3 7.033 11.008 -3.172 1.00 0.00 H +ATOM 548 C2' G D 3 6.997 9.628 -4.902 1.00 0.00 C +ATOM 549 H2' G D 3 5.865 9.719 -4.877 1.00 0.00 H +ATOM 550 O2' G D 3 7.423 9.561 -6.250 1.00 0.00 O +ATOM 551 HO2' G D 3 7.110 8.754 -6.678 1.00 0.00 H +ATOM 552 O3' G D 3 8.085 11.818 -4.789 1.00 0.00 O +ATOM 553 HO3' G D 3 8.819 11.655 -5.319 1.00 0.00 H +TER 554 G D 3 +ATOM 555 HO5' U E 1 4.197 -11.862 -1.128 1.00 0.00 H +ATOM 556 O5' U E 1 4.634 -12.199 -0.353 1.00 0.00 O +ATOM 557 C5' U E 1 5.755 -11.398 -0.013 1.00 0.00 C +ATOM 558 H5' U E 1 5.518 -10.392 -0.148 1.00 0.00 H +ATOM 559 H5'' U E 1 6.511 -11.601 -0.675 1.00 0.00 H +ATOM 560 C4' U E 1 6.266 -11.527 1.430 1.00 0.00 C +ATOM 561 H4' U E 1 7.272 -11.112 1.465 1.00 0.00 H +ATOM 562 O4' U E 1 5.487 -10.683 2.321 1.00 0.00 O +ATOM 563 C1' U E 1 4.421 -11.534 2.819 1.00 0.00 C +ATOM 564 H1' U E 1 4.275 -11.303 3.893 1.00 0.00 H +ATOM 565 N1 U E 1 3.132 -11.268 2.141 1.00 0.00 N +ATOM 566 C6 U E 1 3.014 -10.042 1.461 1.00 0.00 C +ATOM 567 H6 U E 1 3.861 -9.324 1.477 1.00 0.00 H +ATOM 568 C5 U E 1 1.999 -9.891 0.611 1.00 0.00 C +ATOM 569 H5 U E 1 1.924 -8.968 0.014 1.00 0.00 H +ATOM 570 C4 U E 1 0.980 -10.950 0.286 1.00 0.00 C +ATOM 571 O4 U E 1 -0.012 -10.833 -0.392 1.00 0.00 O +ATOM 572 N3 U E 1 1.124 -12.051 1.105 1.00 0.00 N +ATOM 573 H3 U E 1 0.256 -12.508 1.287 1.00 0.00 H +ATOM 574 C2 U E 1 2.104 -12.205 2.112 1.00 0.00 C +ATOM 575 O2 U E 1 1.913 -13.195 2.834 1.00 0.00 O +ATOM 576 C3' U E 1 6.318 -12.987 2.036 1.00 0.00 C +ATOM 577 H3' U E 1 6.280 -13.618 1.179 1.00 0.00 H +ATOM 578 C2' U E 1 4.959 -13.015 2.749 1.00 0.00 C +ATOM 579 H2' U E 1 4.363 -13.679 2.128 1.00 0.00 H +ATOM 580 O2' U E 1 4.969 -13.464 4.089 1.00 0.00 O +ATOM 581 HO2' U E 1 4.607 -14.368 4.110 1.00 0.00 H +ATOM 582 O3' U E 1 7.595 -13.157 2.779 1.00 0.00 O +ATOM 583 P U E 2 8.898 -13.737 2.147 1.00 0.00 P +ATOM 584 OP1 U E 2 8.584 -15.029 1.489 1.00 0.00 O +ATOM 585 OP2 U E 2 9.959 -13.687 3.200 1.00 0.00 O +ATOM 586 O5' U E 2 9.286 -12.686 0.938 1.00 0.00 O +ATOM 587 C5' U E 2 10.074 -11.440 1.279 1.00 0.00 C +ATOM 588 H5' U E 2 11.094 -11.693 1.347 1.00 0.00 H +ATOM 589 H5'' U E 2 9.745 -11.127 2.333 1.00 0.00 H +ATOM 590 C4' U E 2 9.838 -10.279 0.297 1.00 0.00 C +ATOM 591 H4' U E 2 9.545 -10.736 -0.648 1.00 0.00 H +ATOM 592 O4' U E 2 8.757 -9.453 0.828 1.00 0.00 O +ATOM 593 C1' U E 2 8.805 -8.201 0.219 1.00 0.00 C +ATOM 594 H1' U E 2 8.194 -8.421 -0.660 1.00 0.00 H +ATOM 595 N1 U E 2 8.210 -7.110 1.035 1.00 0.00 N +ATOM 596 C6 U E 2 7.118 -6.386 0.471 1.00 0.00 C +ATOM 597 H6 U E 2 6.812 -6.557 -0.582 1.00 0.00 H +ATOM 598 C5 U E 2 6.468 -5.453 1.192 1.00 0.00 C +ATOM 599 H5 U E 2 5.610 -4.946 0.866 1.00 0.00 H +ATOM 600 C4 U E 2 6.848 -5.228 2.594 1.00 0.00 C +ATOM 601 O4 U E 2 6.148 -4.605 3.405 1.00 0.00 O +ATOM 602 N3 U E 2 7.971 -5.904 3.034 1.00 0.00 N +ATOM 603 H3 U E 2 8.120 -5.949 4.025 1.00 0.00 H +ATOM 604 C2 U E 2 8.621 -6.879 2.279 1.00 0.00 C +ATOM 605 O2 U E 2 9.657 -7.410 2.825 1.00 0.00 O +ATOM 606 C3' U E 2 10.970 -9.285 0.057 1.00 0.00 C +ATOM 607 H3' U E 2 11.527 -9.185 0.951 1.00 0.00 H +ATOM 608 C2' U E 2 10.191 -7.948 -0.381 1.00 0.00 C +ATOM 609 H2' U E 2 10.765 -7.191 0.183 1.00 0.00 H +ATOM 610 O2' U E 2 10.035 -7.630 -1.788 1.00 0.00 O +ATOM 611 HO2' U E 2 9.129 -7.834 -2.043 1.00 0.00 H +ATOM 612 O3' U E 2 11.957 -9.809 -0.833 1.00 0.00 O +ATOM 613 P U E 3 13.580 -9.318 -0.972 1.00 0.00 P +ATOM 614 OP1 U E 3 14.042 -9.845 -2.293 1.00 0.00 O +ATOM 615 OP2 U E 3 14.314 -9.814 0.179 1.00 0.00 O +ATOM 616 O5' U E 3 13.586 -7.730 -0.902 1.00 0.00 O +ATOM 617 C5' U E 3 13.175 -6.976 -1.992 1.00 0.00 C +ATOM 618 H5' U E 3 12.676 -6.136 -1.616 1.00 0.00 H +ATOM 619 H5'' U E 3 12.474 -7.544 -2.618 1.00 0.00 H +ATOM 620 C4' U E 3 14.390 -6.536 -2.876 1.00 0.00 C +ATOM 621 H4' U E 3 14.944 -7.420 -3.012 1.00 0.00 H +ATOM 622 O4' U E 3 13.890 -6.014 -4.030 1.00 0.00 O +ATOM 623 C1' U E 3 13.845 -4.573 -3.812 1.00 0.00 C +ATOM 624 H1' U E 3 14.514 -4.103 -4.479 1.00 0.00 H +ATOM 625 N1 U E 3 12.511 -4.118 -4.266 1.00 0.00 N +ATOM 626 C6 U E 3 11.299 -4.295 -3.641 1.00 0.00 C +ATOM 627 H6 U E 3 11.249 -4.799 -2.697 1.00 0.00 H +ATOM 628 C5 U E 3 10.135 -3.756 -4.050 1.00 0.00 C +ATOM 629 H5 U E 3 9.178 -3.866 -3.483 1.00 0.00 H +ATOM 630 C4 U E 3 10.055 -2.979 -5.245 1.00 0.00 C +ATOM 631 O4 U E 3 9.039 -2.623 -5.797 1.00 0.00 O +ATOM 632 N3 U E 3 11.268 -2.837 -5.855 1.00 0.00 N +ATOM 633 H3 U E 3 11.321 -2.358 -6.775 1.00 0.00 H +ATOM 634 C2 U E 3 12.474 -3.330 -5.411 1.00 0.00 C +ATOM 635 O2 U E 3 13.468 -3.106 -6.101 1.00 0.00 O +ATOM 636 C3' U E 3 15.226 -5.467 -2.258 1.00 0.00 C +ATOM 637 H3' U E 3 15.463 -5.747 -1.251 1.00 0.00 H +ATOM 638 C2' U E 3 14.400 -4.214 -2.350 1.00 0.00 C +ATOM 639 H2' U E 3 13.569 -4.449 -1.617 1.00 0.00 H +ATOM 640 O2' U E 3 15.051 -2.939 -2.187 1.00 0.00 O +ATOM 641 HO2' U E 3 14.369 -2.288 -2.383 1.00 0.00 H +ATOM 642 O3' U E 3 16.478 -5.411 -3.053 1.00 0.00 O +ATOM 643 HO3' U E 3 17.225 -5.901 -2.602 1.00 0.00 H +TER 644 U E 3 +ENDMDL +MODEL 4 +ATOM 1 HO5' A A 1 -16.956 -10.413 -0.797 1.00 0.00 H +ATOM 2 O5' A A 1 -17.335 -10.414 -1.662 1.00 0.00 O +ATOM 3 C5' A A 1 -16.755 -9.308 -2.483 1.00 0.00 C +ATOM 4 H5' A A 1 -17.095 -9.248 -3.533 1.00 0.00 H +ATOM 5 H5'' A A 1 -15.650 -9.494 -2.502 1.00 0.00 H +ATOM 6 C4' A A 1 -17.047 -7.894 -1.939 1.00 0.00 C +ATOM 7 H4' A A 1 -18.049 -7.801 -1.698 1.00 0.00 H +ATOM 8 O4' A A 1 -16.387 -7.644 -0.745 1.00 0.00 O +ATOM 9 C1' A A 1 -15.956 -6.269 -0.737 1.00 0.00 C +ATOM 10 H1' A A 1 -16.593 -5.876 0.090 1.00 0.00 H +ATOM 11 N9 A A 1 -14.516 -6.210 -0.465 1.00 0.00 N +ATOM 12 C8 A A 1 -13.495 -6.898 -1.054 1.00 0.00 C +ATOM 13 H8 A A 1 -13.508 -7.551 -1.958 1.00 0.00 H +ATOM 14 N7 A A 1 -12.364 -6.773 -0.541 1.00 0.00 N +ATOM 15 C5 A A 1 -12.601 -5.855 0.553 1.00 0.00 C +ATOM 16 C6 A A 1 -11.801 -5.129 1.471 1.00 0.00 C +ATOM 17 N6 A A 1 -10.469 -5.078 1.254 1.00 0.00 N +ATOM 18 H61 A A 1 -9.997 -4.455 1.934 1.00 0.00 H +ATOM 19 H62 A A 1 -10.202 -5.299 0.283 1.00 0.00 H +ATOM 20 N1 A A 1 -12.245 -4.378 2.480 1.00 0.00 N +ATOM 21 C2 A A 1 -13.582 -4.286 2.476 1.00 0.00 C +ATOM 22 H2 A A 1 -14.001 -3.706 3.266 1.00 0.00 H +ATOM 23 N3 A A 1 -14.517 -4.755 1.581 1.00 0.00 N +ATOM 24 C4 A A 1 -13.892 -5.558 0.631 1.00 0.00 C +ATOM 25 C3' A A 1 -16.648 -6.773 -2.953 1.00 0.00 C +ATOM 26 H3' A A 1 -15.703 -6.979 -3.453 1.00 0.00 H +ATOM 27 C2' A A 1 -16.522 -5.580 -2.048 1.00 0.00 C +ATOM 28 H2' A A 1 -15.725 -4.912 -2.422 1.00 0.00 H +ATOM 29 O2' A A 1 -17.792 -4.928 -1.688 1.00 0.00 O +ATOM 30 HO2' A A 1 -18.181 -4.630 -2.521 1.00 0.00 H +ATOM 31 O3' A A 1 -17.720 -6.476 -3.899 1.00 0.00 O +ATOM 32 P A A 2 -17.539 -6.781 -5.474 1.00 0.00 P +ATOM 33 OP1 A A 2 -18.240 -5.757 -6.242 1.00 0.00 O +ATOM 34 OP2 A A 2 -17.981 -8.204 -5.728 1.00 0.00 O +ATOM 35 O5' A A 2 -15.950 -6.631 -5.797 1.00 0.00 O +ATOM 36 C5' A A 2 -15.186 -5.422 -5.571 1.00 0.00 C +ATOM 37 H5' A A 2 -14.332 -5.692 -5.017 1.00 0.00 H +ATOM 38 H5'' A A 2 -15.704 -4.635 -5.002 1.00 0.00 H +ATOM 39 C4' A A 2 -14.610 -4.744 -6.862 1.00 0.00 C +ATOM 40 H4' A A 2 -15.267 -4.900 -7.748 1.00 0.00 H +ATOM 41 O4' A A 2 -14.572 -3.339 -6.517 1.00 0.00 O +ATOM 42 C1' A A 2 -13.647 -2.601 -7.316 1.00 0.00 C +ATOM 43 H1' A A 2 -14.091 -1.800 -7.862 1.00 0.00 H +ATOM 44 N9 A A 2 -12.599 -2.012 -6.437 1.00 0.00 N +ATOM 45 C8 A A 2 -12.615 -1.965 -5.082 1.00 0.00 C +ATOM 46 H8 A A 2 -13.185 -2.585 -4.517 1.00 0.00 H +ATOM 47 N7 A A 2 -11.992 -0.974 -4.541 1.00 0.00 N +ATOM 48 C5 A A 2 -11.409 -0.279 -5.650 1.00 0.00 C +ATOM 49 C6 A A 2 -10.500 0.797 -5.708 1.00 0.00 C +ATOM 50 N6 A A 2 -10.112 1.435 -4.595 1.00 0.00 N +ATOM 51 H61 A A 2 -9.288 2.020 -4.539 1.00 0.00 H +ATOM 52 H62 A A 2 -10.311 0.951 -3.734 1.00 0.00 H +ATOM 53 N1 A A 2 -10.119 1.251 -6.966 1.00 0.00 N +ATOM 54 C2 A A 2 -10.612 0.599 -8.022 1.00 0.00 C +ATOM 55 H2 A A 2 -10.242 1.035 -8.878 1.00 0.00 H +ATOM 56 N3 A A 2 -11.415 -0.450 -8.077 1.00 0.00 N +ATOM 57 C4 A A 2 -11.797 -0.877 -6.821 1.00 0.00 C +ATOM 58 C3' A A 2 -13.254 -5.074 -7.356 1.00 0.00 C +ATOM 59 H3' A A 2 -12.480 -5.045 -6.553 1.00 0.00 H +ATOM 60 C2' A A 2 -13.092 -3.746 -8.202 1.00 0.00 C +ATOM 61 H2' A A 2 -12.068 -3.686 -8.472 1.00 0.00 H +ATOM 62 O2' A A 2 -13.856 -3.646 -9.422 1.00 0.00 O +ATOM 63 HO2' A A 2 -13.538 -2.872 -9.885 1.00 0.00 H +ATOM 64 O3' A A 2 -13.230 -6.293 -8.126 1.00 0.00 O +ATOM 65 P A A 3 -11.902 -7.039 -8.682 1.00 0.00 P +ATOM 66 OP1 A A 3 -11.152 -6.185 -9.578 1.00 0.00 O +ATOM 67 OP2 A A 3 -12.316 -8.346 -9.265 1.00 0.00 O +ATOM 68 O5' A A 3 -10.856 -7.308 -7.452 1.00 0.00 O +ATOM 69 C5' A A 3 -9.941 -6.265 -6.868 1.00 0.00 C +ATOM 70 H5' A A 3 -10.398 -5.338 -6.500 1.00 0.00 H +ATOM 71 H5'' A A 3 -9.144 -6.022 -7.562 1.00 0.00 H +ATOM 72 C4' A A 3 -9.297 -6.814 -5.597 1.00 0.00 C +ATOM 73 H4' A A 3 -9.815 -7.723 -5.260 1.00 0.00 H +ATOM 74 O4' A A 3 -7.844 -7.030 -5.676 1.00 0.00 O +ATOM 75 C1' A A 3 -7.347 -7.152 -4.301 1.00 0.00 C +ATOM 76 H1' A A 3 -7.138 -8.192 -4.053 1.00 0.00 H +ATOM 77 N9 A A 3 -6.177 -6.286 -3.933 1.00 0.00 N +ATOM 78 C8 A A 3 -5.903 -4.993 -4.325 1.00 0.00 C +ATOM 79 H8 A A 3 -6.555 -4.417 -4.991 1.00 0.00 H +ATOM 80 N7 A A 3 -4.802 -4.487 -3.822 1.00 0.00 N +ATOM 81 C5 A A 3 -4.436 -5.537 -2.980 1.00 0.00 C +ATOM 82 C6 A A 3 -3.451 -5.698 -2.030 1.00 0.00 C +ATOM 83 N6 A A 3 -2.668 -4.730 -1.569 1.00 0.00 N +ATOM 84 H61 A A 3 -2.404 -4.617 -0.617 1.00 0.00 H +ATOM 85 H62 A A 3 -2.841 -3.723 -1.792 1.00 0.00 H +ATOM 86 N1 A A 3 -3.312 -6.839 -1.349 1.00 0.00 N +ATOM 87 C2 A A 3 -4.208 -7.784 -1.532 1.00 0.00 C +ATOM 88 H2 A A 3 -4.018 -8.636 -0.905 1.00 0.00 H +ATOM 89 N3 A A 3 -5.164 -7.926 -2.473 1.00 0.00 N +ATOM 90 C4 A A 3 -5.212 -6.694 -3.117 1.00 0.00 C +ATOM 91 C3' A A 3 -9.410 -5.900 -4.366 1.00 0.00 C +ATOM 92 H3' A A 3 -8.967 -4.935 -4.525 1.00 0.00 H +ATOM 93 C2' A A 3 -8.593 -6.838 -3.432 1.00 0.00 C +ATOM 94 H2' A A 3 -8.295 -6.265 -2.539 1.00 0.00 H +ATOM 95 O2' A A 3 -9.063 -8.166 -3.041 1.00 0.00 O +ATOM 96 HO2' A A 3 -9.713 -8.437 -3.679 1.00 0.00 H +ATOM 97 O3' A A 3 -10.727 -5.669 -3.853 1.00 0.00 O +ATOM 98 P C A 4 -10.936 -4.498 -2.718 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.184 -4.928 -1.558 1.00 0.00 O +ATOM 100 OP2 C A 4 -12.349 -4.219 -2.642 1.00 0.00 O +ATOM 101 O5' C A 4 -10.217 -3.216 -3.337 1.00 0.00 O +ATOM 102 C5' C A 4 -9.465 -2.234 -2.533 1.00 0.00 C +ATOM 103 H5' C A 4 -8.689 -1.664 -3.099 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.817 -2.822 -1.893 1.00 0.00 H +ATOM 105 C4' C A 4 -10.341 -1.359 -1.598 1.00 0.00 C +ATOM 106 H4' C A 4 -11.139 -1.007 -2.137 1.00 0.00 H +ATOM 107 O4' C A 4 -10.813 -2.094 -0.398 1.00 0.00 O +ATOM 108 C1' C A 4 -10.630 -1.157 0.780 1.00 0.00 C +ATOM 109 H1' C A 4 -11.586 -1.204 1.399 1.00 0.00 H +ATOM 110 N1 C A 4 -9.509 -1.543 1.717 1.00 0.00 N +ATOM 111 C6 C A 4 -8.354 -2.140 1.259 1.00 0.00 C +ATOM 112 H6 C A 4 -8.220 -2.436 0.203 1.00 0.00 H +ATOM 113 C5 C A 4 -7.265 -2.229 2.035 1.00 0.00 C +ATOM 114 H5 C A 4 -6.299 -2.609 1.608 1.00 0.00 H +ATOM 115 C4 C A 4 -7.367 -1.691 3.346 1.00 0.00 C +ATOM 116 N4 C A 4 -6.322 -1.945 4.074 1.00 0.00 N +ATOM 117 H41 C A 4 -6.187 -1.673 5.007 1.00 0.00 H +ATOM 118 H42 C A 4 -5.470 -2.022 3.477 1.00 0.00 H +ATOM 119 N3 C A 4 -8.483 -1.226 3.820 1.00 0.00 N +ATOM 120 C2 C A 4 -9.604 -1.225 3.035 1.00 0.00 C +ATOM 121 O2 C A 4 -10.707 -0.908 3.601 1.00 0.00 O +ATOM 122 C3' C A 4 -9.532 -0.149 -0.959 1.00 0.00 C +ATOM 123 H3' C A 4 -8.522 -0.613 -0.626 1.00 0.00 H +ATOM 124 C2' C A 4 -10.437 0.272 0.220 1.00 0.00 C +ATOM 125 H2' C A 4 -9.838 0.973 0.807 1.00 0.00 H +ATOM 126 O2' C A 4 -11.722 0.923 0.207 1.00 0.00 O +ATOM 127 HO2' C A 4 -11.983 1.135 -0.710 1.00 0.00 H +ATOM 128 O3' C A 4 -9.261 0.920 -1.828 1.00 0.00 O +ATOM 129 P G A 5 -7.930 1.740 -1.657 1.00 0.00 P +ATOM 130 OP1 G A 5 -7.941 2.128 -0.219 1.00 0.00 O +ATOM 131 OP2 G A 5 -7.931 2.771 -2.731 1.00 0.00 O +ATOM 132 O5' G A 5 -6.702 0.717 -1.939 1.00 0.00 O +ATOM 133 C5' G A 5 -5.703 0.479 -1.048 1.00 0.00 C +ATOM 134 H5' G A 5 -6.144 0.292 -0.059 1.00 0.00 H +ATOM 135 H5'' G A 5 -5.073 1.383 -0.894 1.00 0.00 H +ATOM 136 C4' G A 5 -4.869 -0.708 -1.503 1.00 0.00 C +ATOM 137 H4' G A 5 -5.450 -1.630 -1.627 1.00 0.00 H +ATOM 138 O4' G A 5 -4.435 -0.514 -2.849 1.00 0.00 O +ATOM 139 C1' G A 5 -3.028 -0.190 -2.784 1.00 0.00 C +ATOM 140 H1' G A 5 -2.567 -0.468 -3.749 1.00 0.00 H +ATOM 141 N9 G A 5 -2.873 1.292 -2.748 1.00 0.00 N +ATOM 142 C8 G A 5 -3.213 2.097 -3.815 1.00 0.00 C +ATOM 143 H8 G A 5 -3.692 1.749 -4.716 1.00 0.00 H +ATOM 144 N7 G A 5 -2.892 3.320 -3.699 1.00 0.00 N +ATOM 145 C5 G A 5 -2.479 3.449 -2.349 1.00 0.00 C +ATOM 146 C6 G A 5 -2.139 4.598 -1.543 1.00 0.00 C +ATOM 147 O6 G A 5 -2.215 5.817 -1.850 1.00 0.00 O +ATOM 148 N1 G A 5 -1.835 4.365 -0.249 1.00 0.00 N +ATOM 149 H1 G A 5 -1.546 5.247 0.191 1.00 0.00 H +ATOM 150 C2 G A 5 -1.898 3.116 0.303 1.00 0.00 C +ATOM 151 N2 G A 5 -1.301 2.988 1.493 1.00 0.00 N +ATOM 152 H21 G A 5 -0.914 3.750 1.947 1.00 0.00 H +ATOM 153 H22 G A 5 -1.263 2.028 1.839 1.00 0.00 H +ATOM 154 N3 G A 5 -2.209 2.026 -0.438 1.00 0.00 N +ATOM 155 C4 G A 5 -2.524 2.248 -1.718 1.00 0.00 C +ATOM 156 C3' G A 5 -3.626 -0.991 -0.600 1.00 0.00 C +ATOM 157 H3' G A 5 -3.565 -0.223 0.179 1.00 0.00 H +ATOM 158 C2' G A 5 -2.437 -0.934 -1.564 1.00 0.00 C +ATOM 159 H2' G A 5 -1.637 -0.299 -1.099 1.00 0.00 H +ATOM 160 O2' G A 5 -1.925 -2.125 -1.991 1.00 0.00 O +ATOM 161 HO2' G A 5 -1.411 -1.993 -2.788 1.00 0.00 H +ATOM 162 O3' G A 5 -3.741 -2.242 0.165 1.00 0.00 O +ATOM 163 P U A 6 -3.255 -2.393 1.694 1.00 0.00 P +ATOM 164 OP1 U A 6 -4.048 -1.437 2.451 1.00 0.00 O +ATOM 165 OP2 U A 6 -1.788 -2.377 1.789 1.00 0.00 O +ATOM 166 O5' U A 6 -3.776 -3.772 2.216 1.00 0.00 O +ATOM 167 C5' U A 6 -3.442 -4.365 3.513 1.00 0.00 C +ATOM 168 H5' U A 6 -3.980 -3.835 4.296 1.00 0.00 H +ATOM 169 H5'' U A 6 -2.394 -4.285 3.696 1.00 0.00 H +ATOM 170 C4' U A 6 -3.841 -5.858 3.588 1.00 0.00 C +ATOM 171 H4' U A 6 -4.893 -5.971 3.604 1.00 0.00 H +ATOM 172 O4' U A 6 -3.421 -6.570 2.455 1.00 0.00 O +ATOM 173 C1' U A 6 -2.419 -7.500 2.677 1.00 0.00 C +ATOM 174 H1' U A 6 -2.567 -8.333 2.008 1.00 0.00 H +ATOM 175 N1 U A 6 -1.099 -6.885 2.349 1.00 0.00 N +ATOM 176 C6 U A 6 -0.963 -5.771 1.591 1.00 0.00 C +ATOM 177 H6 U A 6 -1.901 -5.273 1.258 1.00 0.00 H +ATOM 178 C5 U A 6 0.233 -5.270 1.165 1.00 0.00 C +ATOM 179 H5 U A 6 0.297 -4.373 0.592 1.00 0.00 H +ATOM 180 C4 U A 6 1.455 -5.925 1.475 1.00 0.00 C +ATOM 181 O4 U A 6 2.599 -5.530 1.251 1.00 0.00 O +ATOM 182 N3 U A 6 1.245 -7.146 2.045 1.00 0.00 N +ATOM 183 H3 U A 6 2.044 -7.604 2.331 1.00 0.00 H +ATOM 184 C2 U A 6 0.036 -7.679 2.459 1.00 0.00 C +ATOM 185 O2 U A 6 0.060 -8.845 2.878 1.00 0.00 O +ATOM 186 C3' U A 6 -3.174 -6.594 4.752 1.00 0.00 C +ATOM 187 H3' U A 6 -2.239 -6.099 4.971 1.00 0.00 H +ATOM 188 C2' U A 6 -2.722 -7.916 4.132 1.00 0.00 C +ATOM 189 H2' U A 6 -1.756 -8.291 4.539 1.00 0.00 H +ATOM 190 O2' U A 6 -3.684 -8.921 3.917 1.00 0.00 O +ATOM 191 HO2' U A 6 -4.548 -8.562 3.977 1.00 0.00 H +ATOM 192 O3' U A 6 -4.039 -6.768 5.887 1.00 0.00 O +ATOM 193 P A A 7 -3.510 -7.288 7.298 1.00 0.00 P +ATOM 194 OP1 A A 7 -2.175 -7.914 7.212 1.00 0.00 O +ATOM 195 OP2 A A 7 -4.577 -8.066 7.952 1.00 0.00 O +ATOM 196 O5' A A 7 -3.255 -6.009 8.261 1.00 0.00 O +ATOM 197 C5' A A 7 -4.264 -5.171 8.799 1.00 0.00 C +ATOM 198 H5' A A 7 -5.134 -5.783 9.060 1.00 0.00 H +ATOM 199 H5'' A A 7 -4.616 -4.541 7.979 1.00 0.00 H +ATOM 200 C4' A A 7 -3.671 -4.358 9.940 1.00 0.00 C +ATOM 201 H4' A A 7 -3.083 -5.084 10.480 1.00 0.00 H +ATOM 202 O4' A A 7 -2.865 -3.257 9.553 1.00 0.00 O +ATOM 203 C1' A A 7 -3.735 -2.151 9.394 1.00 0.00 C +ATOM 204 H1' A A 7 -3.439 -1.364 10.125 1.00 0.00 H +ATOM 205 N9 A A 7 -3.741 -1.670 8.001 1.00 0.00 N +ATOM 206 C8 A A 7 -3.332 -2.412 6.911 1.00 0.00 C +ATOM 207 H8 A A 7 -3.094 -3.450 7.024 1.00 0.00 H +ATOM 208 N7 A A 7 -3.376 -1.719 5.751 1.00 0.00 N +ATOM 209 C5 A A 7 -3.852 -0.516 6.115 1.00 0.00 C +ATOM 210 C6 A A 7 -4.153 0.654 5.380 1.00 0.00 C +ATOM 211 N6 A A 7 -3.982 0.774 4.062 1.00 0.00 N +ATOM 212 H61 A A 7 -4.640 1.326 3.543 1.00 0.00 H +ATOM 213 H62 A A 7 -3.695 -0.126 3.572 1.00 0.00 H +ATOM 214 N1 A A 7 -4.752 1.712 5.977 1.00 0.00 N +ATOM 215 C2 A A 7 -4.894 1.651 7.307 1.00 0.00 C +ATOM 216 H2 A A 7 -5.317 2.442 7.872 1.00 0.00 H +ATOM 217 N3 A A 7 -4.579 0.659 8.157 1.00 0.00 N +ATOM 218 C4 A A 7 -4.080 -0.438 7.493 1.00 0.00 C +ATOM 219 C3' A A 7 -4.818 -3.755 10.843 1.00 0.00 C +ATOM 220 H3' A A 7 -5.661 -4.385 10.905 1.00 0.00 H +ATOM 221 C2' A A 7 -5.119 -2.582 9.838 1.00 0.00 C +ATOM 222 H2' A A 7 -5.679 -3.009 8.976 1.00 0.00 H +ATOM 223 O2' A A 7 -5.915 -1.476 10.425 1.00 0.00 O +ATOM 224 HO2' A A 7 -6.314 -1.020 9.682 1.00 0.00 H +ATOM 225 O3' A A 7 -4.511 -3.143 12.160 1.00 0.00 O +ATOM 226 P A A 8 -4.114 -4.152 13.373 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.058 -5.299 13.592 1.00 0.00 O +ATOM 228 OP2 A A 8 -3.838 -3.299 14.580 1.00 0.00 O +ATOM 229 O5' A A 8 -2.635 -4.773 13.018 1.00 0.00 O +ATOM 230 C5' A A 8 -1.554 -3.858 12.739 1.00 0.00 C +ATOM 231 H5' A A 8 -1.393 -3.270 13.624 1.00 0.00 H +ATOM 232 H5'' A A 8 -1.877 -3.136 12.026 1.00 0.00 H +ATOM 233 C4' A A 8 -0.241 -4.361 12.177 1.00 0.00 C +ATOM 234 H4' A A 8 0.020 -5.139 12.804 1.00 0.00 H +ATOM 235 O4' A A 8 -0.221 -4.850 10.804 1.00 0.00 O +ATOM 236 C1' A A 8 0.833 -4.293 10.080 1.00 0.00 C +ATOM 237 H1' A A 8 1.317 -5.079 9.596 1.00 0.00 H +ATOM 238 N9 A A 8 0.339 -3.429 8.980 1.00 0.00 N +ATOM 239 C8 A A 8 0.465 -2.066 8.842 1.00 0.00 C +ATOM 240 H8 A A 8 0.732 -1.556 9.740 1.00 0.00 H +ATOM 241 N7 A A 8 0.216 -1.549 7.600 1.00 0.00 N +ATOM 242 C5 A A 8 0.093 -2.759 6.853 1.00 0.00 C +ATOM 243 C6 A A 8 -0.129 -3.119 5.519 1.00 0.00 C +ATOM 244 N6 A A 8 -0.451 -2.202 4.595 1.00 0.00 N +ATOM 245 H61 A A 8 -0.702 -2.678 3.730 1.00 0.00 H +ATOM 246 H62 A A 8 -0.815 -1.314 4.864 1.00 0.00 H +ATOM 247 N1 A A 8 -0.201 -4.375 5.097 1.00 0.00 N +ATOM 248 C2 A A 8 -0.105 -5.314 5.979 1.00 0.00 C +ATOM 249 H2 A A 8 -0.225 -6.344 5.607 1.00 0.00 H +ATOM 250 N3 A A 8 0.151 -5.160 7.277 1.00 0.00 N +ATOM 251 C4 A A 8 0.153 -3.858 7.671 1.00 0.00 C +ATOM 252 C3' A A 8 0.821 -3.259 12.250 1.00 0.00 C +ATOM 253 H3' A A 8 0.448 -2.287 11.979 1.00 0.00 H +ATOM 254 C2' A A 8 1.827 -3.776 11.145 1.00 0.00 C +ATOM 255 H2' A A 8 2.402 -2.911 10.779 1.00 0.00 H +ATOM 256 O2' A A 8 2.757 -4.728 11.632 1.00 0.00 O +ATOM 257 HO2' A A 8 3.445 -4.256 12.162 1.00 0.00 H +ATOM 258 O3' A A 8 1.562 -3.224 13.542 1.00 0.00 O +ATOM 259 HO3' A A 8 0.933 -3.223 14.234 1.00 0.00 H +TER 260 A A 8 +ATOM 261 HO5' A B 1 3.104 5.973 8.492 1.00 0.00 H +ATOM 262 O5' A B 1 3.395 6.779 7.992 1.00 0.00 O +ATOM 263 C5' A B 1 2.435 7.253 7.023 1.00 0.00 C +ATOM 264 H5' A B 1 2.354 6.345 6.478 1.00 0.00 H +ATOM 265 H5'' A B 1 2.887 8.008 6.383 1.00 0.00 H +ATOM 266 C4' A B 1 1.064 7.788 7.492 1.00 0.00 C +ATOM 267 H4' A B 1 0.879 8.680 6.940 1.00 0.00 H +ATOM 268 O4' A B 1 0.224 6.737 7.026 1.00 0.00 O +ATOM 269 C1' A B 1 0.171 5.855 8.134 1.00 0.00 C +ATOM 270 H1' A B 1 -0.807 5.733 8.393 1.00 0.00 H +ATOM 271 N9 A B 1 0.713 4.509 7.670 1.00 0.00 N +ATOM 272 C8 A B 1 1.980 3.959 7.809 1.00 0.00 C +ATOM 273 H8 A B 1 2.740 4.311 8.474 1.00 0.00 H +ATOM 274 N7 A B 1 2.235 2.829 7.123 1.00 0.00 N +ATOM 275 C5 A B 1 1.041 2.626 6.395 1.00 0.00 C +ATOM 276 C6 A B 1 0.702 1.745 5.378 1.00 0.00 C +ATOM 277 N6 A B 1 1.452 0.822 4.828 1.00 0.00 N +ATOM 278 H61 A B 1 0.949 0.196 4.217 1.00 0.00 H +ATOM 279 H62 A B 1 2.319 0.546 5.221 1.00 0.00 H +ATOM 280 N1 A B 1 -0.572 1.802 4.823 1.00 0.00 N +ATOM 281 C2 A B 1 -1.289 2.859 5.238 1.00 0.00 C +ATOM 282 H2 A B 1 -2.312 2.969 4.855 1.00 0.00 H +ATOM 283 N3 A B 1 -1.050 3.790 6.165 1.00 0.00 N +ATOM 284 C4 A B 1 0.154 3.634 6.736 1.00 0.00 C +ATOM 285 C3' A B 1 0.939 8.031 9.036 1.00 0.00 C +ATOM 286 H3' A B 1 1.890 8.506 9.408 1.00 0.00 H +ATOM 287 C2' A B 1 0.792 6.502 9.415 1.00 0.00 C +ATOM 288 H2' A B 1 1.845 6.108 9.574 1.00 0.00 H +ATOM 289 O2' A B 1 -0.032 6.285 10.579 1.00 0.00 O +ATOM 290 HO2' A B 1 -0.021 7.122 11.000 1.00 0.00 H +ATOM 291 O3' A B 1 -0.116 8.839 9.404 1.00 0.00 O +ATOM 292 P A B 2 -0.332 10.404 8.913 1.00 0.00 P +ATOM 293 OP1 A B 2 0.972 11.115 9.004 1.00 0.00 O +ATOM 294 OP2 A B 2 -1.399 10.901 9.825 1.00 0.00 O +ATOM 295 O5' A B 2 -0.824 10.404 7.374 1.00 0.00 O +ATOM 296 C5' A B 2 -0.142 10.933 6.311 1.00 0.00 C +ATOM 297 H5' A B 2 0.915 10.598 6.255 1.00 0.00 H +ATOM 298 H5'' A B 2 -0.036 11.974 6.505 1.00 0.00 H +ATOM 299 C4' A B 2 -0.931 10.860 4.981 1.00 0.00 C +ATOM 300 H4' A B 2 -0.242 11.088 4.184 1.00 0.00 H +ATOM 301 O4' A B 2 -1.489 9.610 4.630 1.00 0.00 O +ATOM 302 C1' A B 2 -2.841 9.676 4.245 1.00 0.00 C +ATOM 303 H1' A B 2 -2.966 10.159 3.205 1.00 0.00 H +ATOM 304 N9 A B 2 -3.517 8.316 4.362 1.00 0.00 N +ATOM 305 C8 A B 2 -3.208 7.324 5.271 1.00 0.00 C +ATOM 306 H8 A B 2 -2.710 7.564 6.183 1.00 0.00 H +ATOM 307 N7 A B 2 -3.495 6.137 4.840 1.00 0.00 N +ATOM 308 C5 A B 2 -4.118 6.312 3.587 1.00 0.00 C +ATOM 309 C6 A B 2 -4.667 5.459 2.578 1.00 0.00 C +ATOM 310 N6 A B 2 -4.829 4.120 2.706 1.00 0.00 N +ATOM 311 H61 A B 2 -5.398 3.693 1.985 1.00 0.00 H +ATOM 312 H62 A B 2 -4.587 3.661 3.568 1.00 0.00 H +ATOM 313 N1 A B 2 -5.105 6.019 1.465 1.00 0.00 N +ATOM 314 C2 A B 2 -5.003 7.367 1.291 1.00 0.00 C +ATOM 315 H2 A B 2 -5.348 7.692 0.361 1.00 0.00 H +ATOM 316 N3 A B 2 -4.485 8.256 2.180 1.00 0.00 N +ATOM 317 C4 A B 2 -4.140 7.631 3.321 1.00 0.00 C +ATOM 318 C3' A B 2 -2.174 11.797 5.011 1.00 0.00 C +ATOM 319 H3' A B 2 -2.214 12.412 5.878 1.00 0.00 H +ATOM 320 C2' A B 2 -3.339 10.825 5.167 1.00 0.00 C +ATOM 321 H2' A B 2 -3.301 10.446 6.152 1.00 0.00 H +ATOM 322 O2' A B 2 -4.675 11.304 4.923 1.00 0.00 O +ATOM 323 HO2' A B 2 -4.954 10.781 4.125 1.00 0.00 H +ATOM 324 O3' A B 2 -2.327 12.573 3.804 1.00 0.00 O +ATOM 325 P A B 3 -1.095 13.521 3.234 1.00 0.00 P +ATOM 326 OP1 A B 3 0.033 13.669 4.187 1.00 0.00 O +ATOM 327 OP2 A B 3 -1.701 14.722 2.583 1.00 0.00 O +ATOM 328 O5' A B 3 -0.425 12.652 2.051 1.00 0.00 O +ATOM 329 C5' A B 3 -1.280 12.088 1.070 1.00 0.00 C +ATOM 330 H5' A B 3 -2.075 12.735 0.751 1.00 0.00 H +ATOM 331 H5'' A B 3 -1.741 11.265 1.668 1.00 0.00 H +ATOM 332 C4' A B 3 -0.480 11.545 -0.103 1.00 0.00 C +ATOM 333 H4' A B 3 0.065 12.379 -0.567 1.00 0.00 H +ATOM 334 O4' A B 3 0.373 10.575 0.420 1.00 0.00 O +ATOM 335 C1' A B 3 0.414 9.493 -0.443 1.00 0.00 C +ATOM 336 H1' A B 3 1.407 9.245 -0.666 1.00 0.00 H +ATOM 337 N9 A B 3 -0.113 8.355 0.335 1.00 0.00 N +ATOM 338 C8 A B 3 -1.349 7.804 0.289 1.00 0.00 C +ATOM 339 H8 A B 3 -2.008 7.951 -0.576 1.00 0.00 H +ATOM 340 N7 A B 3 -1.617 7.086 1.337 1.00 0.00 N +ATOM 341 C5 A B 3 -0.467 7.163 2.038 1.00 0.00 C +ATOM 342 C6 A B 3 -0.006 6.545 3.159 1.00 0.00 C +ATOM 343 N6 A B 3 -0.731 5.720 3.880 1.00 0.00 N +ATOM 344 H61 A B 3 -0.251 5.396 4.719 1.00 0.00 H +ATOM 345 H62 A B 3 -1.755 5.707 3.748 1.00 0.00 H +ATOM 346 N1 A B 3 1.276 6.590 3.562 1.00 0.00 N +ATOM 347 C2 A B 3 2.097 7.376 2.924 1.00 0.00 C +ATOM 348 H2 A B 3 3.117 7.398 3.332 1.00 0.00 H +ATOM 349 N3 A B 3 1.826 8.030 1.810 1.00 0.00 N +ATOM 350 C4 A B 3 0.476 7.874 1.404 1.00 0.00 C +ATOM 351 C3' A B 3 -1.389 10.787 -1.063 1.00 0.00 C +ATOM 352 H3' A B 3 -2.150 10.243 -0.561 1.00 0.00 H +ATOM 353 C2' A B 3 -0.336 9.878 -1.735 1.00 0.00 C +ATOM 354 H2' A B 3 -0.864 8.971 -2.056 1.00 0.00 H +ATOM 355 O2' A B 3 0.561 10.428 -2.636 1.00 0.00 O +ATOM 356 HO2' A B 3 1.106 9.719 -2.968 1.00 0.00 H +ATOM 357 O3' A B 3 -2.067 11.599 -1.970 1.00 0.00 O +ATOM 358 HO3' A B 3 -2.931 11.653 -1.554 1.00 0.00 H +TER 359 A B 3 +ATOM 360 HO5' C C 1 2.386 -6.529 -10.305 1.00 0.00 H +ATOM 361 O5' C C 1 2.315 -6.637 -11.260 1.00 0.00 O +ATOM 362 C5' C C 1 1.049 -6.105 -11.738 1.00 0.00 C +ATOM 363 H5' C C 1 0.283 -6.851 -11.500 1.00 0.00 H +ATOM 364 H5'' C C 1 1.197 -6.137 -12.791 1.00 0.00 H +ATOM 365 C4' C C 1 0.563 -4.724 -11.290 1.00 0.00 C +ATOM 366 H4' C C 1 -0.208 -4.428 -12.026 1.00 0.00 H +ATOM 367 O4' C C 1 -0.065 -4.715 -10.062 1.00 0.00 O +ATOM 368 C1' C C 1 -0.003 -3.341 -9.704 1.00 0.00 C +ATOM 369 H1' C C 1 -0.581 -2.732 -10.441 1.00 0.00 H +ATOM 370 N1 C C 1 -0.666 -3.090 -8.429 1.00 0.00 N +ATOM 371 C6 C C 1 0.051 -2.573 -7.405 1.00 0.00 C +ATOM 372 H6 C C 1 1.071 -2.164 -7.578 1.00 0.00 H +ATOM 373 C5 C C 1 -0.542 -2.388 -6.169 1.00 0.00 C +ATOM 374 H5 C C 1 -0.025 -1.811 -5.350 1.00 0.00 H +ATOM 375 C4 C C 1 -1.913 -2.919 -6.100 1.00 0.00 C +ATOM 376 N4 C C 1 -2.476 -2.849 -4.953 1.00 0.00 N +ATOM 377 H41 C C 1 -3.419 -3.175 -4.874 1.00 0.00 H +ATOM 378 H42 C C 1 -1.943 -2.475 -4.164 1.00 0.00 H +ATOM 379 N3 C C 1 -2.564 -3.389 -7.081 1.00 0.00 N +ATOM 380 C2 C C 1 -2.034 -3.411 -8.304 1.00 0.00 C +ATOM 381 O2 C C 1 -2.748 -3.709 -9.261 1.00 0.00 O +ATOM 382 C3' C C 1 1.725 -3.679 -11.266 1.00 0.00 C +ATOM 383 H3' C C 1 2.756 -4.066 -11.339 1.00 0.00 H +ATOM 384 C2' C C 1 1.434 -2.989 -9.935 1.00 0.00 C +ATOM 385 H2' C C 1 1.900 -3.561 -9.077 1.00 0.00 H +ATOM 386 O2' C C 1 1.571 -1.601 -9.958 1.00 0.00 O +ATOM 387 HO2' C C 1 1.638 -1.202 -9.138 1.00 0.00 H +ATOM 388 O3' C C 1 1.411 -2.817 -12.459 1.00 0.00 O +ATOM 389 P C C 2 1.642 -3.112 -14.014 1.00 0.00 P +ATOM 390 OP1 C C 2 0.723 -4.189 -14.529 1.00 0.00 O +ATOM 391 OP2 C C 2 3.111 -3.290 -14.331 1.00 0.00 O +ATOM 392 O5' C C 2 1.163 -1.660 -14.659 1.00 0.00 O +ATOM 393 C5' C C 2 1.833 -0.449 -14.264 1.00 0.00 C +ATOM 394 H5' C C 2 2.859 -0.412 -14.618 1.00 0.00 H +ATOM 395 H5'' C C 2 1.844 -0.389 -13.166 1.00 0.00 H +ATOM 396 C4' C C 2 1.053 0.654 -14.863 1.00 0.00 C +ATOM 397 H4' C C 2 0.754 0.378 -15.848 1.00 0.00 H +ATOM 398 O4' C C 2 -0.125 0.795 -14.055 1.00 0.00 O +ATOM 399 C1' C C 2 -0.324 2.190 -13.741 1.00 0.00 C +ATOM 400 H1' C C 2 -1.316 2.449 -13.920 1.00 0.00 H +ATOM 401 N1 C C 2 -0.107 2.514 -12.310 1.00 0.00 N +ATOM 402 C6 C C 2 0.347 1.534 -11.420 1.00 0.00 C +ATOM 403 H6 C C 2 0.366 0.526 -11.671 1.00 0.00 H +ATOM 404 C5 C C 2 0.560 1.856 -10.070 1.00 0.00 C +ATOM 405 H5 C C 2 0.877 1.173 -9.360 1.00 0.00 H +ATOM 406 C4 C C 2 0.117 3.094 -9.611 1.00 0.00 C +ATOM 407 N4 C C 2 0.088 3.437 -8.373 1.00 0.00 N +ATOM 408 H41 C C 2 -0.389 4.341 -8.117 1.00 0.00 H +ATOM 409 H42 C C 2 0.616 2.808 -7.693 1.00 0.00 H +ATOM 410 N3 C C 2 -0.361 4.021 -10.432 1.00 0.00 N +ATOM 411 C2 C C 2 -0.534 3.725 -11.735 1.00 0.00 C +ATOM 412 O2 C C 2 -0.954 4.593 -12.484 1.00 0.00 O +ATOM 413 C3' C C 2 1.794 1.981 -14.861 1.00 0.00 C +ATOM 414 H3' C C 2 2.397 2.208 -14.002 1.00 0.00 H +ATOM 415 C2' C C 2 0.548 2.935 -14.744 1.00 0.00 C +ATOM 416 H2' C C 2 0.828 3.910 -14.398 1.00 0.00 H +ATOM 417 O2' C C 2 -0.176 2.981 -15.932 1.00 0.00 O +ATOM 418 HO2' C C 2 -0.952 3.438 -15.779 1.00 0.00 H +ATOM 419 O3' C C 2 2.561 2.141 -16.036 1.00 0.00 O +ATOM 420 P C C 3 3.486 3.410 -16.399 1.00 0.00 P +ATOM 421 OP1 C C 3 2.947 4.610 -15.733 1.00 0.00 O +ATOM 422 OP2 C C 3 3.781 3.398 -17.833 1.00 0.00 O +ATOM 423 O5' C C 3 4.912 3.254 -15.720 1.00 0.00 O +ATOM 424 C5' C C 3 5.161 3.342 -14.323 1.00 0.00 C +ATOM 425 H5' C C 3 4.826 2.498 -13.795 1.00 0.00 H +ATOM 426 H5'' C C 3 4.543 4.098 -13.885 1.00 0.00 H +ATOM 427 C4' C C 3 6.582 3.781 -13.905 1.00 0.00 C +ATOM 428 H4' C C 3 6.660 4.833 -14.202 1.00 0.00 H +ATOM 429 O4' C C 3 6.674 3.623 -12.494 1.00 0.00 O +ATOM 430 C1' C C 3 7.676 2.612 -12.269 1.00 0.00 C +ATOM 431 H1' C C 3 8.741 2.999 -12.100 1.00 0.00 H +ATOM 432 N1 C C 3 7.294 1.704 -11.112 1.00 0.00 N +ATOM 433 C6 C C 3 6.019 1.149 -11.032 1.00 0.00 C +ATOM 434 H6 C C 3 5.298 1.336 -11.824 1.00 0.00 H +ATOM 435 C5 C C 3 5.604 0.436 -9.908 1.00 0.00 C +ATOM 436 H5 C C 3 4.638 -0.083 -9.891 1.00 0.00 H +ATOM 437 C4 C C 3 6.567 0.362 -8.837 1.00 0.00 C +ATOM 438 N4 C C 3 6.293 -0.212 -7.705 1.00 0.00 N +ATOM 439 H41 C C 3 7.010 -0.064 -7.010 1.00 0.00 H +ATOM 440 H42 C C 3 5.321 -0.441 -7.537 1.00 0.00 H +ATOM 441 N3 C C 3 7.690 1.015 -8.895 1.00 0.00 N +ATOM 442 C2 C C 3 8.138 1.649 -9.969 1.00 0.00 C +ATOM 443 O2 C C 3 9.266 2.286 -9.996 1.00 0.00 O +ATOM 444 C3' C C 3 7.591 2.922 -14.590 1.00 0.00 C +ATOM 445 H3' C C 3 7.146 2.596 -15.520 1.00 0.00 H +ATOM 446 C2' C C 3 7.723 1.789 -13.606 1.00 0.00 C +ATOM 447 H2' C C 3 6.771 1.217 -13.718 1.00 0.00 H +ATOM 448 O2' C C 3 8.858 1.026 -13.721 1.00 0.00 O +ATOM 449 HO2' C C 3 8.801 0.389 -14.452 1.00 0.00 H +ATOM 450 O3' C C 3 8.820 3.652 -14.838 1.00 0.00 O +ATOM 451 HO3' C C 3 9.365 3.059 -15.287 1.00 0.00 H +TER 452 C C 3 +ATOM 453 HO5' G D 1 13.859 4.073 4.241 1.00 0.00 H +ATOM 454 O5' G D 1 13.358 4.700 4.731 1.00 0.00 O +ATOM 455 C5' G D 1 12.306 5.129 3.898 1.00 0.00 C +ATOM 456 H5' G D 1 11.758 4.372 3.376 1.00 0.00 H +ATOM 457 H5'' G D 1 12.720 5.717 3.043 1.00 0.00 H +ATOM 458 C4' G D 1 11.284 6.100 4.585 1.00 0.00 C +ATOM 459 H4' G D 1 10.955 6.868 3.865 1.00 0.00 H +ATOM 460 O4' G D 1 10.121 5.355 4.928 1.00 0.00 O +ATOM 461 C1' G D 1 9.735 5.701 6.310 1.00 0.00 C +ATOM 462 H1' G D 1 9.060 6.558 6.352 1.00 0.00 H +ATOM 463 N9 G D 1 9.074 4.541 7.059 1.00 0.00 N +ATOM 464 C8 G D 1 9.567 3.761 8.100 1.00 0.00 C +ATOM 465 H8 G D 1 10.653 3.792 8.404 1.00 0.00 H +ATOM 466 N7 G D 1 8.779 2.951 8.699 1.00 0.00 N +ATOM 467 C5 G D 1 7.592 3.163 8.002 1.00 0.00 C +ATOM 468 C6 G D 1 6.224 2.651 8.267 1.00 0.00 C +ATOM 469 O6 G D 1 5.782 1.932 9.182 1.00 0.00 O +ATOM 470 N1 G D 1 5.325 2.987 7.276 1.00 0.00 N +ATOM 471 H1 G D 1 4.426 2.511 7.347 1.00 0.00 H +ATOM 472 C2 G D 1 5.583 3.900 6.353 1.00 0.00 C +ATOM 473 N2 G D 1 4.555 4.309 5.663 1.00 0.00 N +ATOM 474 H21 G D 1 4.669 5.050 5.018 1.00 0.00 H +ATOM 475 H22 G D 1 3.636 3.983 5.859 1.00 0.00 H +ATOM 476 N3 G D 1 6.766 4.533 6.140 1.00 0.00 N +ATOM 477 C4 G D 1 7.757 4.096 6.967 1.00 0.00 C +ATOM 478 C3' G D 1 11.708 6.895 5.830 1.00 0.00 C +ATOM 479 H3' G D 1 12.835 6.891 5.809 1.00 0.00 H +ATOM 480 C2' G D 1 11.094 5.982 6.939 1.00 0.00 C +ATOM 481 H2' G D 1 11.628 5.047 7.024 1.00 0.00 H +ATOM 482 O2' G D 1 11.113 6.465 8.238 1.00 0.00 O +ATOM 483 HO2' G D 1 10.502 7.214 8.160 1.00 0.00 H +ATOM 484 O3' G D 1 11.355 8.298 5.752 1.00 0.00 O +ATOM 485 P G D 2 12.006 9.351 4.745 1.00 0.00 P +ATOM 486 OP1 G D 2 12.853 8.691 3.758 1.00 0.00 O +ATOM 487 OP2 G D 2 12.660 10.367 5.654 1.00 0.00 O +ATOM 488 O5' G D 2 10.679 9.883 3.952 1.00 0.00 O +ATOM 489 C5' G D 2 10.181 9.289 2.739 1.00 0.00 C +ATOM 490 H5' G D 2 9.625 8.366 2.948 1.00 0.00 H +ATOM 491 H5'' G D 2 11.006 9.125 2.057 1.00 0.00 H +ATOM 492 C4' G D 2 9.190 10.118 1.982 1.00 0.00 C +ATOM 493 H4' G D 2 9.016 9.555 1.095 1.00 0.00 H +ATOM 494 O4' G D 2 7.931 10.274 2.705 1.00 0.00 O +ATOM 495 C1' G D 2 7.751 11.718 2.847 1.00 0.00 C +ATOM 496 H1' G D 2 7.131 11.967 1.949 1.00 0.00 H +ATOM 497 N9 G D 2 6.881 12.075 3.997 1.00 0.00 N +ATOM 498 C8 G D 2 7.332 12.609 5.148 1.00 0.00 C +ATOM 499 H8 G D 2 8.318 12.307 5.438 1.00 0.00 H +ATOM 500 N7 G D 2 6.494 13.415 5.807 1.00 0.00 N +ATOM 501 C5 G D 2 5.321 13.322 5.052 1.00 0.00 C +ATOM 502 C6 G D 2 3.946 13.824 5.240 1.00 0.00 C +ATOM 503 O6 G D 2 3.551 14.687 6.019 1.00 0.00 O +ATOM 504 N1 G D 2 3.048 13.281 4.366 1.00 0.00 N +ATOM 505 H1 G D 2 2.046 13.370 4.513 1.00 0.00 H +ATOM 506 C2 G D 2 3.369 12.405 3.360 1.00 0.00 C +ATOM 507 N2 G D 2 2.430 12.076 2.563 1.00 0.00 N +ATOM 508 H21 G D 2 1.452 12.249 2.662 1.00 0.00 H +ATOM 509 H22 G D 2 2.723 11.512 1.764 1.00 0.00 H +ATOM 510 N3 G D 2 4.615 11.980 3.058 1.00 0.00 N +ATOM 511 C4 G D 2 5.502 12.435 4.022 1.00 0.00 C +ATOM 512 C3' G D 2 9.702 11.516 1.601 1.00 0.00 C +ATOM 513 H3' G D 2 10.829 11.544 1.653 1.00 0.00 H +ATOM 514 C2' G D 2 9.137 12.433 2.693 1.00 0.00 C +ATOM 515 H2' G D 2 9.643 12.342 3.627 1.00 0.00 H +ATOM 516 O2' G D 2 8.946 13.832 2.496 1.00 0.00 O +ATOM 517 HO2' G D 2 8.487 14.162 3.319 1.00 0.00 H +ATOM 518 O3' G D 2 9.154 12.012 0.351 1.00 0.00 O +ATOM 519 P G D 3 10.026 11.996 -0.935 1.00 0.00 P +ATOM 520 OP1 G D 3 11.131 10.991 -0.723 1.00 0.00 O +ATOM 521 OP2 G D 3 10.333 13.409 -1.339 1.00 0.00 O +ATOM 522 O5' G D 3 9.040 11.427 -2.057 1.00 0.00 O +ATOM 523 C5' G D 3 8.402 10.199 -2.061 1.00 0.00 C +ATOM 524 H5' G D 3 7.407 10.364 -1.597 1.00 0.00 H +ATOM 525 H5'' G D 3 8.962 9.398 -1.494 1.00 0.00 H +ATOM 526 C4' G D 3 8.195 9.674 -3.466 1.00 0.00 C +ATOM 527 H4' G D 3 9.068 9.768 -4.054 1.00 0.00 H +ATOM 528 O4' G D 3 7.924 8.300 -3.372 1.00 0.00 O +ATOM 529 C1' G D 3 7.022 7.875 -4.352 1.00 0.00 C +ATOM 530 H1' G D 3 7.701 7.294 -4.954 1.00 0.00 H +ATOM 531 N9 G D 3 5.970 6.959 -3.917 1.00 0.00 N +ATOM 532 C8 G D 3 5.873 5.637 -4.365 1.00 0.00 C +ATOM 533 H8 G D 3 6.426 5.264 -5.213 1.00 0.00 H +ATOM 534 N7 G D 3 5.076 4.904 -3.680 1.00 0.00 N +ATOM 535 C5 G D 3 4.599 5.746 -2.651 1.00 0.00 C +ATOM 536 C6 G D 3 3.760 5.565 -1.518 1.00 0.00 C +ATOM 537 O6 G D 3 3.020 4.605 -1.218 1.00 0.00 O +ATOM 538 N1 G D 3 3.724 6.498 -0.553 1.00 0.00 N +ATOM 539 H1 G D 3 3.014 6.414 0.144 1.00 0.00 H +ATOM 540 C2 G D 3 4.325 7.698 -0.796 1.00 0.00 C +ATOM 541 N2 G D 3 3.992 8.684 0.065 1.00 0.00 N +ATOM 542 H21 G D 3 3.243 8.575 0.698 1.00 0.00 H +ATOM 543 H22 G D 3 4.180 9.641 -0.381 1.00 0.00 H +ATOM 544 N3 G D 3 5.076 8.012 -1.889 1.00 0.00 N +ATOM 545 C4 G D 3 5.182 6.965 -2.771 1.00 0.00 C +ATOM 546 C3' G D 3 7.071 10.300 -4.276 1.00 0.00 C +ATOM 547 H3' G D 3 6.256 10.516 -3.577 1.00 0.00 H +ATOM 548 C2' G D 3 6.644 9.116 -5.180 1.00 0.00 C +ATOM 549 H2' G D 3 5.575 9.169 -5.175 1.00 0.00 H +ATOM 550 O2' G D 3 7.244 8.996 -6.473 1.00 0.00 O +ATOM 551 HO2' G D 3 7.757 8.200 -6.567 1.00 0.00 H +ATOM 552 O3' G D 3 7.365 11.453 -4.973 1.00 0.00 O +ATOM 553 HO3' G D 3 8.053 11.396 -5.654 1.00 0.00 H +TER 554 G D 3 +ATOM 555 HO5' U E 1 4.558 -12.502 -1.353 1.00 0.00 H +ATOM 556 O5' U E 1 4.941 -12.605 -0.463 1.00 0.00 O +ATOM 557 C5' U E 1 5.667 -11.448 -0.127 1.00 0.00 C +ATOM 558 H5' U E 1 4.999 -10.617 -0.187 1.00 0.00 H +ATOM 559 H5'' U E 1 6.416 -11.251 -0.856 1.00 0.00 H +ATOM 560 C4' U E 1 6.331 -11.513 1.308 1.00 0.00 C +ATOM 561 H4' U E 1 7.249 -10.928 1.254 1.00 0.00 H +ATOM 562 O4' U E 1 5.472 -10.912 2.292 1.00 0.00 O +ATOM 563 C1' U E 1 4.487 -11.793 2.748 1.00 0.00 C +ATOM 564 H1' U E 1 4.301 -11.562 3.749 1.00 0.00 H +ATOM 565 N1 U E 1 3.208 -11.620 1.956 1.00 0.00 N +ATOM 566 C6 U E 1 3.000 -10.375 1.357 1.00 0.00 C +ATOM 567 H6 U E 1 3.783 -9.533 1.461 1.00 0.00 H +ATOM 568 C5 U E 1 1.944 -10.193 0.529 1.00 0.00 C +ATOM 569 H5 U E 1 1.781 -9.209 0.189 1.00 0.00 H +ATOM 570 C4 U E 1 0.960 -11.200 0.294 1.00 0.00 C +ATOM 571 O4 U E 1 0.048 -11.176 -0.485 1.00 0.00 O +ATOM 572 N3 U E 1 1.081 -12.307 1.099 1.00 0.00 N +ATOM 573 H3 U E 1 0.296 -12.915 1.249 1.00 0.00 H +ATOM 574 C2 U E 1 2.193 -12.615 1.883 1.00 0.00 C +ATOM 575 O2 U E 1 2.139 -13.624 2.571 1.00 0.00 O +ATOM 576 C3' U E 1 6.574 -12.893 1.894 1.00 0.00 C +ATOM 577 H3' U E 1 6.606 -13.620 1.110 1.00 0.00 H +ATOM 578 C2' U E 1 5.212 -13.135 2.633 1.00 0.00 C +ATOM 579 H2' U E 1 4.625 -13.764 2.010 1.00 0.00 H +ATOM 580 O2' U E 1 5.329 -13.611 3.991 1.00 0.00 O +ATOM 581 HO2' U E 1 4.607 -13.103 4.371 1.00 0.00 H +ATOM 582 O3' U E 1 7.730 -13.117 2.692 1.00 0.00 O +ATOM 583 P U E 2 9.183 -13.467 1.982 1.00 0.00 P +ATOM 584 OP1 U E 2 9.055 -14.741 1.197 1.00 0.00 O +ATOM 585 OP2 U E 2 10.213 -13.377 3.062 1.00 0.00 O +ATOM 586 O5' U E 2 9.413 -12.280 0.974 1.00 0.00 O +ATOM 587 C5' U E 2 10.138 -11.028 1.351 1.00 0.00 C +ATOM 588 H5' U E 2 11.163 -11.264 1.415 1.00 0.00 H +ATOM 589 H5'' U E 2 9.794 -10.705 2.357 1.00 0.00 H +ATOM 590 C4' U E 2 9.901 -9.978 0.256 1.00 0.00 C +ATOM 591 H4' U E 2 9.663 -10.383 -0.738 1.00 0.00 H +ATOM 592 O4' U E 2 8.825 -9.072 0.679 1.00 0.00 O +ATOM 593 C1' U E 2 8.930 -7.916 -0.146 1.00 0.00 C +ATOM 594 H1' U E 2 8.247 -8.075 -1.018 1.00 0.00 H +ATOM 595 N1 U E 2 8.344 -6.799 0.705 1.00 0.00 N +ATOM 596 C6 U E 2 6.997 -6.368 0.479 1.00 0.00 C +ATOM 597 H6 U E 2 6.460 -6.769 -0.400 1.00 0.00 H +ATOM 598 C5 U E 2 6.342 -5.493 1.319 1.00 0.00 C +ATOM 599 H5 U E 2 5.349 -5.135 1.125 1.00 0.00 H +ATOM 600 C4 U E 2 7.071 -4.899 2.405 1.00 0.00 C +ATOM 601 O4 U E 2 6.688 -4.117 3.271 1.00 0.00 O +ATOM 602 N3 U E 2 8.402 -5.296 2.567 1.00 0.00 N +ATOM 603 H3 U E 2 8.961 -4.865 3.287 1.00 0.00 H +ATOM 604 C2 U E 2 9.056 -6.293 1.843 1.00 0.00 C +ATOM 605 O2 U E 2 10.132 -6.690 2.140 1.00 0.00 O +ATOM 606 C3' U E 2 11.114 -9.065 0.005 1.00 0.00 C +ATOM 607 H3' U E 2 11.633 -8.829 0.972 1.00 0.00 H +ATOM 608 C2' U E 2 10.334 -7.879 -0.673 1.00 0.00 C +ATOM 609 H2' U E 2 10.737 -6.872 -0.460 1.00 0.00 H +ATOM 610 O2' U E 2 10.126 -8.008 -2.044 1.00 0.00 O +ATOM 611 HO2' U E 2 9.312 -7.636 -2.353 1.00 0.00 H +ATOM 612 O3' U E 2 12.119 -9.688 -0.838 1.00 0.00 O +ATOM 613 P U E 3 13.624 -9.056 -1.068 1.00 0.00 P +ATOM 614 OP1 U E 3 14.291 -9.448 -2.331 1.00 0.00 O +ATOM 615 OP2 U E 3 14.315 -9.273 0.227 1.00 0.00 O +ATOM 616 O5' U E 3 13.400 -7.479 -1.131 1.00 0.00 O +ATOM 617 C5' U E 3 12.892 -6.918 -2.270 1.00 0.00 C +ATOM 618 H5' U E 3 12.091 -6.216 -1.934 1.00 0.00 H +ATOM 619 H5'' U E 3 12.462 -7.637 -2.972 1.00 0.00 H +ATOM 620 C4' U E 3 13.869 -6.160 -3.121 1.00 0.00 C +ATOM 621 H4' U E 3 14.577 -6.894 -3.508 1.00 0.00 H +ATOM 622 O4' U E 3 13.252 -5.387 -4.167 1.00 0.00 O +ATOM 623 C1' U E 3 13.031 -4.071 -3.680 1.00 0.00 C +ATOM 624 H1' U E 3 13.646 -3.411 -4.285 1.00 0.00 H +ATOM 625 N1 U E 3 11.642 -3.590 -3.934 1.00 0.00 N +ATOM 626 C6 U E 3 10.609 -3.740 -3.087 1.00 0.00 C +ATOM 627 H6 U E 3 10.779 -4.398 -2.239 1.00 0.00 H +ATOM 628 C5 U E 3 9.464 -3.049 -3.190 1.00 0.00 C +ATOM 629 H5 U E 3 8.730 -3.196 -2.406 1.00 0.00 H +ATOM 630 C4 U E 3 9.236 -2.124 -4.369 1.00 0.00 C +ATOM 631 O4 U E 3 8.279 -1.330 -4.435 1.00 0.00 O +ATOM 632 N3 U E 3 10.235 -2.152 -5.308 1.00 0.00 N +ATOM 633 H3 U E 3 10.073 -1.599 -6.081 1.00 0.00 H +ATOM 634 C2 U E 3 11.452 -2.834 -5.120 1.00 0.00 C +ATOM 635 O2 U E 3 12.256 -2.756 -6.005 1.00 0.00 O +ATOM 636 C3' U E 3 14.689 -5.118 -2.390 1.00 0.00 C +ATOM 637 H3' U E 3 15.073 -5.479 -1.389 1.00 0.00 H +ATOM 638 C2' U E 3 13.642 -4.027 -2.272 1.00 0.00 C +ATOM 639 H2' U E 3 12.935 -4.402 -1.491 1.00 0.00 H +ATOM 640 O2' U E 3 14.235 -2.785 -1.882 1.00 0.00 O +ATOM 641 HO2' U E 3 14.753 -2.891 -1.162 1.00 0.00 H +ATOM 642 O3' U E 3 15.864 -4.819 -3.142 1.00 0.00 O +ATOM 643 HO3' U E 3 16.178 -5.605 -3.448 1.00 0.00 H +TER 644 U E 3 +ENDMDL +MODEL 5 +ATOM 1 HO5' A A 1 -16.958 -10.855 -1.454 1.00 0.00 H +ATOM 2 O5' A A 1 -17.571 -10.217 -1.848 1.00 0.00 O +ATOM 3 C5' A A 1 -16.777 -9.064 -2.385 1.00 0.00 C +ATOM 4 H5' A A 1 -16.622 -9.049 -3.495 1.00 0.00 H +ATOM 5 H5'' A A 1 -15.723 -9.027 -2.056 1.00 0.00 H +ATOM 6 C4' A A 1 -17.273 -7.607 -2.032 1.00 0.00 C +ATOM 7 H4' A A 1 -18.366 -7.483 -2.138 1.00 0.00 H +ATOM 8 O4' A A 1 -16.941 -7.368 -0.650 1.00 0.00 O +ATOM 9 C1' A A 1 -16.309 -6.061 -0.556 1.00 0.00 C +ATOM 10 H1' A A 1 -16.746 -5.529 0.300 1.00 0.00 H +ATOM 11 N9 A A 1 -14.834 -6.166 -0.348 1.00 0.00 N +ATOM 12 C8 A A 1 -14.009 -7.014 -1.043 1.00 0.00 C +ATOM 13 H8 A A 1 -14.324 -7.459 -1.975 1.00 0.00 H +ATOM 14 N7 A A 1 -12.732 -6.953 -0.729 1.00 0.00 N +ATOM 15 C5 A A 1 -12.735 -5.992 0.348 1.00 0.00 C +ATOM 16 C6 A A 1 -11.712 -5.408 1.119 1.00 0.00 C +ATOM 17 N6 A A 1 -10.458 -5.632 1.069 1.00 0.00 N +ATOM 18 H61 A A 1 -9.761 -5.096 1.528 1.00 0.00 H +ATOM 19 H62 A A 1 -10.159 -5.801 0.098 1.00 0.00 H +ATOM 20 N1 A A 1 -12.034 -4.762 2.217 1.00 0.00 N +ATOM 21 C2 A A 1 -13.291 -4.351 2.344 1.00 0.00 C +ATOM 22 H2 A A 1 -13.490 -3.724 3.194 1.00 0.00 H +ATOM 23 N3 A A 1 -14.356 -4.657 1.573 1.00 0.00 N +ATOM 24 C4 A A 1 -14.001 -5.529 0.573 1.00 0.00 C +ATOM 25 C3' A A 1 -16.714 -6.448 -2.841 1.00 0.00 C +ATOM 26 H3' A A 1 -15.605 -6.624 -3.059 1.00 0.00 H +ATOM 27 C2' A A 1 -16.707 -5.299 -1.819 1.00 0.00 C +ATOM 28 H2' A A 1 -15.883 -4.605 -2.084 1.00 0.00 H +ATOM 29 O2' A A 1 -17.985 -4.673 -1.471 1.00 0.00 O +ATOM 30 HO2' A A 1 -17.856 -4.253 -0.610 1.00 0.00 H +ATOM 31 O3' A A 1 -17.325 -6.004 -4.001 1.00 0.00 O +ATOM 32 P A A 2 -17.349 -6.729 -5.453 1.00 0.00 P +ATOM 33 OP1 A A 2 -18.026 -5.859 -6.442 1.00 0.00 O +ATOM 34 OP2 A A 2 -17.877 -8.122 -5.154 1.00 0.00 O +ATOM 35 O5' A A 2 -15.750 -6.922 -5.896 1.00 0.00 O +ATOM 36 C5' A A 2 -14.797 -5.908 -5.735 1.00 0.00 C +ATOM 37 H5' A A 2 -13.856 -6.411 -5.511 1.00 0.00 H +ATOM 38 H5'' A A 2 -15.080 -5.381 -4.810 1.00 0.00 H +ATOM 39 C4' A A 2 -14.639 -4.993 -6.943 1.00 0.00 C +ATOM 40 H4' A A 2 -15.400 -5.292 -7.691 1.00 0.00 H +ATOM 41 O4' A A 2 -14.965 -3.626 -6.699 1.00 0.00 O +ATOM 42 C1' A A 2 -13.995 -2.792 -7.337 1.00 0.00 C +ATOM 43 H1' A A 2 -14.448 -1.952 -7.899 1.00 0.00 H +ATOM 44 N9 A A 2 -13.283 -2.119 -6.184 1.00 0.00 N +ATOM 45 C8 A A 2 -13.369 -2.314 -4.806 1.00 0.00 C +ATOM 46 H8 A A 2 -14.098 -3.035 -4.463 1.00 0.00 H +ATOM 47 N7 A A 2 -12.675 -1.387 -4.153 1.00 0.00 N +ATOM 48 C5 A A 2 -11.971 -0.697 -5.169 1.00 0.00 C +ATOM 49 C6 A A 2 -11.024 0.334 -5.113 1.00 0.00 C +ATOM 50 N6 A A 2 -10.604 0.910 -4.012 1.00 0.00 N +ATOM 51 H61 A A 2 -9.820 1.594 -4.007 1.00 0.00 H +ATOM 52 H62 A A 2 -10.562 0.334 -3.158 1.00 0.00 H +ATOM 53 N1 A A 2 -10.544 0.872 -6.258 1.00 0.00 N +ATOM 54 C2 A A 2 -10.917 0.340 -7.390 1.00 0.00 C +ATOM 55 H2 A A 2 -10.502 0.621 -8.319 1.00 0.00 H +ATOM 56 N3 A A 2 -11.862 -0.602 -7.597 1.00 0.00 N +ATOM 57 C4 A A 2 -12.349 -1.128 -6.420 1.00 0.00 C +ATOM 58 C3' A A 2 -13.256 -5.064 -7.644 1.00 0.00 C +ATOM 59 H3' A A 2 -12.499 -4.873 -6.831 1.00 0.00 H +ATOM 60 C2' A A 2 -13.234 -3.687 -8.415 1.00 0.00 C +ATOM 61 H2' A A 2 -12.196 -3.306 -8.581 1.00 0.00 H +ATOM 62 O2' A A 2 -14.173 -3.441 -9.469 1.00 0.00 O +ATOM 63 HO2' A A 2 -13.638 -3.118 -10.219 1.00 0.00 H +ATOM 64 O3' A A 2 -13.077 -6.273 -8.519 1.00 0.00 O +ATOM 65 P A A 3 -11.624 -6.718 -9.087 1.00 0.00 P +ATOM 66 OP1 A A 3 -10.995 -5.650 -9.919 1.00 0.00 O +ATOM 67 OP2 A A 3 -11.957 -8.016 -9.701 1.00 0.00 O +ATOM 68 O5' A A 3 -10.648 -7.020 -7.839 1.00 0.00 O +ATOM 69 C5' A A 3 -9.863 -6.081 -7.173 1.00 0.00 C +ATOM 70 H5' A A 3 -10.562 -5.314 -6.873 1.00 0.00 H +ATOM 71 H5'' A A 3 -9.135 -5.751 -7.925 1.00 0.00 H +ATOM 72 C4' A A 3 -9.109 -6.615 -5.947 1.00 0.00 C +ATOM 73 H4' A A 3 -9.368 -7.672 -5.805 1.00 0.00 H +ATOM 74 O4' A A 3 -7.664 -6.497 -6.001 1.00 0.00 O +ATOM 75 C1' A A 3 -7.139 -6.815 -4.684 1.00 0.00 C +ATOM 76 H1' A A 3 -6.682 -7.819 -4.597 1.00 0.00 H +ATOM 77 N9 A A 3 -6.028 -5.932 -4.232 1.00 0.00 N +ATOM 78 C8 A A 3 -6.088 -4.524 -4.155 1.00 0.00 C +ATOM 79 H8 A A 3 -6.865 -3.931 -4.607 1.00 0.00 H +ATOM 80 N7 A A 3 -4.985 -4.023 -3.680 1.00 0.00 N +ATOM 81 C5 A A 3 -4.268 -5.149 -3.202 1.00 0.00 C +ATOM 82 C6 A A 3 -3.011 -5.256 -2.506 1.00 0.00 C +ATOM 83 N6 A A 3 -2.207 -4.337 -2.056 1.00 0.00 N +ATOM 84 H61 A A 3 -1.400 -4.747 -1.567 1.00 0.00 H +ATOM 85 H62 A A 3 -2.440 -3.294 -2.058 1.00 0.00 H +ATOM 86 N1 A A 3 -2.520 -6.486 -2.148 1.00 0.00 N +ATOM 87 C2 A A 3 -3.215 -7.525 -2.583 1.00 0.00 C +ATOM 88 H2 A A 3 -2.775 -8.444 -2.150 1.00 0.00 H +ATOM 89 N3 A A 3 -4.315 -7.534 -3.347 1.00 0.00 N +ATOM 90 C4 A A 3 -4.849 -6.278 -3.569 1.00 0.00 C +ATOM 91 C3' A A 3 -9.316 -5.948 -4.628 1.00 0.00 C +ATOM 92 H3' A A 3 -8.846 -4.927 -4.808 1.00 0.00 H +ATOM 93 C2' A A 3 -8.367 -6.780 -3.757 1.00 0.00 C +ATOM 94 H2' A A 3 -8.151 -6.251 -2.765 1.00 0.00 H +ATOM 95 O2' A A 3 -8.823 -8.142 -3.545 1.00 0.00 O +ATOM 96 HO2' A A 3 -9.786 -8.211 -3.612 1.00 0.00 H +ATOM 97 O3' A A 3 -10.622 -5.872 -4.082 1.00 0.00 O +ATOM 98 P C A 4 -10.837 -4.857 -2.875 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.122 -5.299 -1.679 1.00 0.00 O +ATOM 100 OP2 C A 4 -12.285 -4.660 -2.848 1.00 0.00 O +ATOM 101 O5' C A 4 -10.178 -3.501 -3.465 1.00 0.00 O +ATOM 102 C5' C A 4 -9.279 -2.653 -2.814 1.00 0.00 C +ATOM 103 H5' C A 4 -9.009 -1.984 -3.606 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.392 -3.168 -2.443 1.00 0.00 H +ATOM 105 C4' C A 4 -9.950 -1.941 -1.625 1.00 0.00 C +ATOM 106 H4' C A 4 -10.882 -1.503 -1.990 1.00 0.00 H +ATOM 107 O4' C A 4 -10.270 -2.732 -0.454 1.00 0.00 O +ATOM 108 C1' C A 4 -10.175 -1.883 0.662 1.00 0.00 C +ATOM 109 H1' C A 4 -11.200 -1.728 1.034 1.00 0.00 H +ATOM 110 N1 C A 4 -9.306 -2.270 1.849 1.00 0.00 N +ATOM 111 C6 C A 4 -7.981 -2.534 1.538 1.00 0.00 C +ATOM 112 H6 C A 4 -7.629 -2.732 0.512 1.00 0.00 H +ATOM 113 C5 C A 4 -7.069 -2.612 2.564 1.00 0.00 C +ATOM 114 H5 C A 4 -6.071 -2.950 2.359 1.00 0.00 H +ATOM 115 C4 C A 4 -7.580 -2.319 3.906 1.00 0.00 C +ATOM 116 N4 C A 4 -6.801 -2.361 4.943 1.00 0.00 N +ATOM 117 H41 C A 4 -7.275 -2.161 5.806 1.00 0.00 H +ATOM 118 H42 C A 4 -5.752 -2.282 4.876 1.00 0.00 H +ATOM 119 N3 C A 4 -8.807 -1.977 4.208 1.00 0.00 N +ATOM 120 C2 C A 4 -9.705 -1.973 3.164 1.00 0.00 C +ATOM 121 O2 C A 4 -10.825 -1.407 3.382 1.00 0.00 O +ATOM 122 C3' C A 4 -8.990 -0.942 -1.141 1.00 0.00 C +ATOM 123 H3' C A 4 -8.104 -1.504 -0.863 1.00 0.00 H +ATOM 124 C2' C A 4 -9.786 -0.510 0.120 1.00 0.00 C +ATOM 125 H2' C A 4 -9.048 -0.115 0.860 1.00 0.00 H +ATOM 126 O2' C A 4 -10.924 0.292 -0.125 1.00 0.00 O +ATOM 127 HO2' C A 4 -11.622 -0.327 -0.490 1.00 0.00 H +ATOM 128 O3' C A 4 -8.891 0.054 -2.175 1.00 0.00 O +ATOM 129 P G A 5 -7.780 1.138 -2.249 1.00 0.00 P +ATOM 130 OP1 G A 5 -7.878 1.739 -0.903 1.00 0.00 O +ATOM 131 OP2 G A 5 -8.111 1.971 -3.424 1.00 0.00 O +ATOM 132 O5' G A 5 -6.383 0.407 -2.422 1.00 0.00 O +ATOM 133 C5' G A 5 -5.447 0.236 -1.363 1.00 0.00 C +ATOM 134 H5' G A 5 -5.934 -0.180 -0.426 1.00 0.00 H +ATOM 135 H5'' G A 5 -4.983 1.202 -1.242 1.00 0.00 H +ATOM 136 C4' G A 5 -4.479 -0.837 -1.854 1.00 0.00 C +ATOM 137 H4' G A 5 -5.000 -1.852 -1.868 1.00 0.00 H +ATOM 138 O4' G A 5 -3.988 -0.522 -3.175 1.00 0.00 O +ATOM 139 C1' G A 5 -2.720 0.057 -3.067 1.00 0.00 C +ATOM 140 H1' G A 5 -2.089 -0.173 -3.945 1.00 0.00 H +ATOM 141 N9 G A 5 -2.896 1.530 -3.107 1.00 0.00 N +ATOM 142 C8 G A 5 -3.482 2.202 -4.078 1.00 0.00 C +ATOM 143 H8 G A 5 -3.922 1.669 -4.835 1.00 0.00 H +ATOM 144 N7 G A 5 -3.487 3.487 -4.013 1.00 0.00 N +ATOM 145 C5 G A 5 -2.979 3.669 -2.750 1.00 0.00 C +ATOM 146 C6 G A 5 -2.707 4.932 -2.034 1.00 0.00 C +ATOM 147 O6 G A 5 -2.942 6.089 -2.251 1.00 0.00 O +ATOM 148 N1 G A 5 -2.077 4.757 -0.842 1.00 0.00 N +ATOM 149 H1 G A 5 -2.097 5.577 -0.182 1.00 0.00 H +ATOM 150 C2 G A 5 -1.689 3.548 -0.380 1.00 0.00 C +ATOM 151 N2 G A 5 -1.092 3.443 0.779 1.00 0.00 N +ATOM 152 H21 G A 5 -1.121 4.216 1.389 1.00 0.00 H +ATOM 153 H22 G A 5 -1.087 2.498 1.133 1.00 0.00 H +ATOM 154 N3 G A 5 -1.889 2.422 -0.996 1.00 0.00 N +ATOM 155 C4 G A 5 -2.564 2.551 -2.195 1.00 0.00 C +ATOM 156 C3' G A 5 -3.281 -0.929 -0.883 1.00 0.00 C +ATOM 157 H3' G A 5 -3.248 -0.066 -0.213 1.00 0.00 H +ATOM 158 C2' G A 5 -2.103 -0.621 -1.833 1.00 0.00 C +ATOM 159 H2' G A 5 -1.370 0.055 -1.435 1.00 0.00 H +ATOM 160 O2' G A 5 -1.498 -1.766 -2.482 1.00 0.00 O +ATOM 161 HO2' G A 5 -1.305 -1.446 -3.355 1.00 0.00 H +ATOM 162 O3' G A 5 -3.117 -2.133 -0.160 1.00 0.00 O +ATOM 163 P U A 6 -2.882 -2.264 1.409 1.00 0.00 P +ATOM 164 OP1 U A 6 -3.532 -1.076 2.056 1.00 0.00 O +ATOM 165 OP2 U A 6 -1.427 -2.395 1.680 1.00 0.00 O +ATOM 166 O5' U A 6 -3.612 -3.668 1.842 1.00 0.00 O +ATOM 167 C5' U A 6 -3.499 -4.107 3.195 1.00 0.00 C +ATOM 168 H5' U A 6 -4.130 -3.593 3.887 1.00 0.00 H +ATOM 169 H5'' U A 6 -2.414 -4.048 3.399 1.00 0.00 H +ATOM 170 C4' U A 6 -3.819 -5.649 3.354 1.00 0.00 C +ATOM 171 H4' U A 6 -4.920 -5.755 3.445 1.00 0.00 H +ATOM 172 O4' U A 6 -3.431 -6.257 2.140 1.00 0.00 O +ATOM 173 C1' U A 6 -2.486 -7.265 2.422 1.00 0.00 C +ATOM 174 H1' U A 6 -2.509 -8.120 1.717 1.00 0.00 H +ATOM 175 N1 U A 6 -1.106 -6.710 2.360 1.00 0.00 N +ATOM 176 C6 U A 6 -0.877 -5.684 1.435 1.00 0.00 C +ATOM 177 H6 U A 6 -1.689 -5.107 1.001 1.00 0.00 H +ATOM 178 C5 U A 6 0.387 -5.329 1.058 1.00 0.00 C +ATOM 179 H5 U A 6 0.520 -4.533 0.372 1.00 0.00 H +ATOM 180 C4 U A 6 1.518 -6.010 1.611 1.00 0.00 C +ATOM 181 O4 U A 6 2.729 -5.864 1.315 1.00 0.00 O +ATOM 182 N3 U A 6 1.222 -7.168 2.271 1.00 0.00 N +ATOM 183 H3 U A 6 2.008 -7.684 2.689 1.00 0.00 H +ATOM 184 C2 U A 6 -0.012 -7.613 2.584 1.00 0.00 C +ATOM 185 O2 U A 6 -0.077 -8.818 2.943 1.00 0.00 O +ATOM 186 C3' U A 6 -3.181 -6.376 4.548 1.00 0.00 C +ATOM 187 H3' U A 6 -2.284 -5.853 4.768 1.00 0.00 H +ATOM 188 C2' U A 6 -2.840 -7.703 3.807 1.00 0.00 C +ATOM 189 H2' U A 6 -1.980 -8.247 4.320 1.00 0.00 H +ATOM 190 O2' U A 6 -3.876 -8.650 3.625 1.00 0.00 O +ATOM 191 HO2' U A 6 -4.227 -8.884 4.516 1.00 0.00 H +ATOM 192 O3' U A 6 -4.003 -6.337 5.774 1.00 0.00 O +ATOM 193 P A A 7 -3.479 -7.023 7.096 1.00 0.00 P +ATOM 194 OP1 A A 7 -2.132 -7.559 6.907 1.00 0.00 O +ATOM 195 OP2 A A 7 -4.525 -7.913 7.648 1.00 0.00 O +ATOM 196 O5' A A 7 -3.295 -5.801 8.106 1.00 0.00 O +ATOM 197 C5' A A 7 -4.352 -5.212 8.895 1.00 0.00 C +ATOM 198 H5' A A 7 -4.867 -6.066 9.459 1.00 0.00 H +ATOM 199 H5'' A A 7 -4.912 -4.632 8.163 1.00 0.00 H +ATOM 200 C4' A A 7 -3.904 -4.221 10.023 1.00 0.00 C +ATOM 201 H4' A A 7 -3.330 -4.918 10.667 1.00 0.00 H +ATOM 202 O4' A A 7 -3.133 -3.142 9.498 1.00 0.00 O +ATOM 203 C1' A A 7 -4.095 -2.011 9.345 1.00 0.00 C +ATOM 204 H1' A A 7 -3.621 -1.202 9.917 1.00 0.00 H +ATOM 205 N9 A A 7 -4.095 -1.653 7.865 1.00 0.00 N +ATOM 206 C8 A A 7 -3.785 -2.492 6.791 1.00 0.00 C +ATOM 207 H8 A A 7 -3.457 -3.533 6.753 1.00 0.00 H +ATOM 208 N7 A A 7 -3.936 -1.891 5.679 1.00 0.00 N +ATOM 209 C5 A A 7 -4.160 -0.577 6.011 1.00 0.00 C +ATOM 210 C6 A A 7 -4.419 0.603 5.303 1.00 0.00 C +ATOM 211 N6 A A 7 -4.360 0.731 4.003 1.00 0.00 N +ATOM 212 H61 A A 7 -4.620 1.562 3.636 1.00 0.00 H +ATOM 213 H62 A A 7 -3.925 0.047 3.403 1.00 0.00 H +ATOM 214 N1 A A 7 -4.790 1.730 5.859 1.00 0.00 N +ATOM 215 C2 A A 7 -4.810 1.726 7.191 1.00 0.00 C +ATOM 216 H2 A A 7 -5.027 2.681 7.614 1.00 0.00 H +ATOM 217 N3 A A 7 -4.577 0.769 8.035 1.00 0.00 N +ATOM 218 C4 A A 7 -4.267 -0.381 7.369 1.00 0.00 C +ATOM 219 C3' A A 7 -4.997 -3.505 10.912 1.00 0.00 C +ATOM 220 H3' A A 7 -5.774 -4.277 11.039 1.00 0.00 H +ATOM 221 C2' A A 7 -5.469 -2.456 9.918 1.00 0.00 C +ATOM 222 H2' A A 7 -6.099 -3.010 9.199 1.00 0.00 H +ATOM 223 O2' A A 7 -6.300 -1.408 10.458 1.00 0.00 O +ATOM 224 HO2' A A 7 -6.939 -1.966 11.008 1.00 0.00 H +ATOM 225 O3' A A 7 -4.692 -2.991 12.204 1.00 0.00 O +ATOM 226 P A A 8 -4.108 -3.829 13.455 1.00 0.00 P +ATOM 227 OP1 A A 8 -4.724 -5.203 13.565 1.00 0.00 O +ATOM 228 OP2 A A 8 -4.134 -2.875 14.625 1.00 0.00 O +ATOM 229 O5' A A 8 -2.622 -4.032 12.918 1.00 0.00 O +ATOM 230 C5' A A 8 -1.794 -2.871 12.712 1.00 0.00 C +ATOM 231 H5' A A 8 -1.649 -2.296 13.648 1.00 0.00 H +ATOM 232 H5'' A A 8 -2.301 -2.237 12.007 1.00 0.00 H +ATOM 233 C4' A A 8 -0.394 -3.191 12.180 1.00 0.00 C +ATOM 234 H4' A A 8 0.053 -3.924 12.702 1.00 0.00 H +ATOM 235 O4' A A 8 -0.538 -3.638 10.839 1.00 0.00 O +ATOM 236 C1' A A 8 0.473 -3.127 10.120 1.00 0.00 C +ATOM 237 H1' A A 8 1.078 -3.967 9.735 1.00 0.00 H +ATOM 238 N9 A A 8 0.079 -2.396 8.865 1.00 0.00 N +ATOM 239 C8 A A 8 -0.703 -1.256 8.708 1.00 0.00 C +ATOM 240 H8 A A 8 -1.050 -0.605 9.490 1.00 0.00 H +ATOM 241 N7 A A 8 -0.900 -0.940 7.441 1.00 0.00 N +ATOM 242 C5 A A 8 -0.415 -2.060 6.763 1.00 0.00 C +ATOM 243 C6 A A 8 -0.296 -2.483 5.410 1.00 0.00 C +ATOM 244 N6 A A 8 -0.901 -1.835 4.416 1.00 0.00 N +ATOM 245 H61 A A 8 -0.922 -2.241 3.510 1.00 0.00 H +ATOM 246 H62 A A 8 -1.468 -1.091 4.693 1.00 0.00 H +ATOM 247 N1 A A 8 0.555 -3.459 5.044 1.00 0.00 N +ATOM 248 C2 A A 8 1.111 -4.128 6.019 1.00 0.00 C +ATOM 249 H2 A A 8 1.668 -4.999 5.745 1.00 0.00 H +ATOM 250 N3 A A 8 1.050 -3.941 7.335 1.00 0.00 N +ATOM 251 C4 A A 8 0.344 -2.830 7.614 1.00 0.00 C +ATOM 252 C3' A A 8 0.437 -1.921 12.154 1.00 0.00 C +ATOM 253 H3' A A 8 -0.008 -1.062 11.727 1.00 0.00 H +ATOM 254 C2' A A 8 1.395 -2.390 11.056 1.00 0.00 C +ATOM 255 H2' A A 8 1.844 -1.487 10.558 1.00 0.00 H +ATOM 256 O2' A A 8 2.347 -3.324 11.552 1.00 0.00 O +ATOM 257 HO2' A A 8 2.854 -3.717 10.833 1.00 0.00 H +ATOM 258 O3' A A 8 0.934 -1.642 13.515 1.00 0.00 O +ATOM 259 HO3' A A 8 0.179 -1.375 13.986 1.00 0.00 H +TER 260 A A 8 +ATOM 261 HO5' A B 1 2.831 6.929 7.762 1.00 0.00 H +ATOM 262 O5' A B 1 3.053 6.689 6.845 1.00 0.00 O +ATOM 263 C5' A B 1 2.178 7.393 6.048 1.00 0.00 C +ATOM 264 H5' A B 1 2.197 7.023 5.035 1.00 0.00 H +ATOM 265 H5'' A B 1 2.539 8.399 6.007 1.00 0.00 H +ATOM 266 C4' A B 1 0.712 7.369 6.530 1.00 0.00 C +ATOM 267 H4' A B 1 0.105 8.180 6.067 1.00 0.00 H +ATOM 268 O4' A B 1 0.080 6.128 6.096 1.00 0.00 O +ATOM 269 C1' A B 1 0.016 5.229 7.158 1.00 0.00 C +ATOM 270 H1' A B 1 -1.024 4.958 7.298 1.00 0.00 H +ATOM 271 N9 A B 1 0.847 4.040 6.779 1.00 0.00 N +ATOM 272 C8 A B 1 2.101 3.616 7.154 1.00 0.00 C +ATOM 273 H8 A B 1 2.733 4.236 7.753 1.00 0.00 H +ATOM 274 N7 A B 1 2.537 2.518 6.591 1.00 0.00 N +ATOM 275 C5 A B 1 1.378 2.187 5.798 1.00 0.00 C +ATOM 276 C6 A B 1 0.975 1.131 4.963 1.00 0.00 C +ATOM 277 N6 A B 1 1.679 0.037 4.837 1.00 0.00 N +ATOM 278 H61 A B 1 1.192 -0.707 4.293 1.00 0.00 H +ATOM 279 H62 A B 1 2.362 -0.250 5.544 1.00 0.00 H +ATOM 280 N1 A B 1 -0.149 1.200 4.252 1.00 0.00 N +ATOM 281 C2 A B 1 -0.946 2.188 4.330 1.00 0.00 C +ATOM 282 H2 A B 1 -1.732 2.189 3.619 1.00 0.00 H +ATOM 283 N3 A B 1 -0.753 3.227 5.109 1.00 0.00 N +ATOM 284 C4 A B 1 0.426 3.114 5.904 1.00 0.00 C +ATOM 285 C3' A B 1 0.579 7.467 8.049 1.00 0.00 C +ATOM 286 H3' A B 1 1.523 7.878 8.413 1.00 0.00 H +ATOM 287 C2' A B 1 0.483 5.974 8.450 1.00 0.00 C +ATOM 288 H2' A B 1 1.510 5.666 8.655 1.00 0.00 H +ATOM 289 O2' A B 1 -0.285 5.672 9.606 1.00 0.00 O +ATOM 290 HO2' A B 1 -1.248 5.676 9.467 1.00 0.00 H +ATOM 291 O3' A B 1 -0.630 8.181 8.429 1.00 0.00 O +ATOM 292 P A B 2 -0.690 9.816 8.559 1.00 0.00 P +ATOM 293 OP1 A B 2 0.708 10.204 8.920 1.00 0.00 O +ATOM 294 OP2 A B 2 -1.895 10.161 9.372 1.00 0.00 O +ATOM 295 O5' A B 2 -0.948 10.368 7.071 1.00 0.00 O +ATOM 296 C5' A B 2 0.091 10.792 6.146 1.00 0.00 C +ATOM 297 H5' A B 2 1.017 10.211 6.112 1.00 0.00 H +ATOM 298 H5'' A B 2 0.418 11.834 6.472 1.00 0.00 H +ATOM 299 C4' A B 2 -0.559 11.072 4.752 1.00 0.00 C +ATOM 300 H4' A B 2 0.293 11.395 4.119 1.00 0.00 H +ATOM 301 O4' A B 2 -1.014 9.913 4.070 1.00 0.00 O +ATOM 302 C1' A B 2 -2.405 9.914 3.966 1.00 0.00 C +ATOM 303 H1' A B 2 -2.734 10.153 2.986 1.00 0.00 H +ATOM 304 N9 A B 2 -2.830 8.557 4.312 1.00 0.00 N +ATOM 305 C8 A B 2 -2.673 7.695 5.345 1.00 0.00 C +ATOM 306 H8 A B 2 -2.090 7.956 6.203 1.00 0.00 H +ATOM 307 N7 A B 2 -3.281 6.530 5.259 1.00 0.00 N +ATOM 308 C5 A B 2 -3.810 6.594 3.956 1.00 0.00 C +ATOM 309 C6 A B 2 -4.465 5.723 3.053 1.00 0.00 C +ATOM 310 N6 A B 2 -4.790 4.486 3.220 1.00 0.00 N +ATOM 311 H61 A B 2 -5.218 3.956 2.463 1.00 0.00 H +ATOM 312 H62 A B 2 -4.465 4.084 4.048 1.00 0.00 H +ATOM 313 N1 A B 2 -4.938 6.107 1.874 1.00 0.00 N +ATOM 314 C2 A B 2 -4.714 7.356 1.576 1.00 0.00 C +ATOM 315 H2 A B 2 -4.978 7.666 0.628 1.00 0.00 H +ATOM 316 N3 A B 2 -4.133 8.309 2.326 1.00 0.00 N +ATOM 317 C4 A B 2 -3.647 7.846 3.459 1.00 0.00 C +ATOM 318 C3' A B 2 -1.821 12.022 4.869 1.00 0.00 C +ATOM 319 H3' A B 2 -1.691 12.542 5.845 1.00 0.00 H +ATOM 320 C2' A B 2 -2.917 10.950 4.927 1.00 0.00 C +ATOM 321 H2' A B 2 -2.958 10.496 5.946 1.00 0.00 H +ATOM 322 O2' A B 2 -4.269 11.351 4.740 1.00 0.00 O +ATOM 323 HO2' A B 2 -4.279 12.165 4.218 1.00 0.00 H +ATOM 324 O3' A B 2 -2.060 12.894 3.752 1.00 0.00 O +ATOM 325 P A B 3 -0.866 13.807 3.112 1.00 0.00 P +ATOM 326 OP1 A B 3 0.190 13.955 4.114 1.00 0.00 O +ATOM 327 OP2 A B 3 -1.390 15.077 2.559 1.00 0.00 O +ATOM 328 O5' A B 3 -0.308 12.923 1.915 1.00 0.00 O +ATOM 329 C5' A B 3 -1.128 12.195 1.024 1.00 0.00 C +ATOM 330 H5' A B 3 -2.038 12.790 0.877 1.00 0.00 H +ATOM 331 H5'' A B 3 -1.417 11.287 1.502 1.00 0.00 H +ATOM 332 C4' A B 3 -0.387 11.927 -0.288 1.00 0.00 C +ATOM 333 H4' A B 3 0.076 12.809 -0.767 1.00 0.00 H +ATOM 334 O4' A B 3 0.515 10.873 0.046 1.00 0.00 O +ATOM 335 C1' A B 3 0.298 9.877 -0.907 1.00 0.00 C +ATOM 336 H1' A B 3 1.182 9.482 -1.343 1.00 0.00 H +ATOM 337 N9 A B 3 -0.168 8.758 -0.057 1.00 0.00 N +ATOM 338 C8 A B 3 -1.391 8.123 -0.173 1.00 0.00 C +ATOM 339 H8 A B 3 -2.126 8.261 -0.950 1.00 0.00 H +ATOM 340 N7 A B 3 -1.644 7.257 0.809 1.00 0.00 N +ATOM 341 C5 A B 3 -0.486 7.254 1.541 1.00 0.00 C +ATOM 342 C6 A B 3 -0.040 6.457 2.587 1.00 0.00 C +ATOM 343 N6 A B 3 -0.793 5.552 3.158 1.00 0.00 N +ATOM 344 H61 A B 3 -0.349 5.019 3.915 1.00 0.00 H +ATOM 345 H62 A B 3 -1.765 5.489 2.879 1.00 0.00 H +ATOM 346 N1 A B 3 1.248 6.451 2.998 1.00 0.00 N +ATOM 347 C2 A B 3 2.019 7.384 2.440 1.00 0.00 C +ATOM 348 H2 A B 3 3.108 7.391 2.705 1.00 0.00 H +ATOM 349 N3 A B 3 1.700 8.235 1.476 1.00 0.00 N +ATOM 350 C4 A B 3 0.443 8.160 1.045 1.00 0.00 C +ATOM 351 C3' A B 3 -1.429 11.382 -1.257 1.00 0.00 C +ATOM 352 H3' A B 3 -2.127 10.663 -0.814 1.00 0.00 H +ATOM 353 C2' A B 3 -0.563 10.382 -2.067 1.00 0.00 C +ATOM 354 H2' A B 3 -1.186 9.523 -2.439 1.00 0.00 H +ATOM 355 O2' A B 3 0.158 10.891 -3.157 1.00 0.00 O +ATOM 356 HO2' A B 3 0.750 10.217 -3.316 1.00 0.00 H +ATOM 357 O3' A B 3 -2.152 12.399 -1.998 1.00 0.00 O +ATOM 358 HO3' A B 3 -1.557 12.944 -2.522 1.00 0.00 H +TER 359 A B 3 +ATOM 360 HO5' C C 1 3.793 -6.601 -11.282 1.00 0.00 H +ATOM 361 O5' C C 1 3.639 -5.677 -11.185 1.00 0.00 O +ATOM 362 C5' C C 1 2.458 -5.390 -11.904 1.00 0.00 C +ATOM 363 H5' C C 1 1.912 -6.356 -11.820 1.00 0.00 H +ATOM 364 H5'' C C 1 2.692 -5.283 -12.964 1.00 0.00 H +ATOM 365 C4' C C 1 1.567 -4.263 -11.459 1.00 0.00 C +ATOM 366 H4' C C 1 0.584 -4.215 -12.085 1.00 0.00 H +ATOM 367 O4' C C 1 1.106 -4.459 -10.108 1.00 0.00 O +ATOM 368 C1' C C 1 0.619 -3.136 -9.870 1.00 0.00 C +ATOM 369 H1' C C 1 -0.129 -2.927 -10.643 1.00 0.00 H +ATOM 370 N1 C C 1 -0.150 -3.062 -8.567 1.00 0.00 N +ATOM 371 C6 C C 1 0.640 -2.840 -7.432 1.00 0.00 C +ATOM 372 H6 C C 1 1.693 -2.552 -7.553 1.00 0.00 H +ATOM 373 C5 C C 1 0.030 -2.899 -6.233 1.00 0.00 C +ATOM 374 H5 C C 1 0.625 -2.697 -5.326 1.00 0.00 H +ATOM 375 C4 C C 1 -1.383 -3.163 -6.128 1.00 0.00 C +ATOM 376 N4 C C 1 -1.993 -3.223 -4.943 1.00 0.00 N +ATOM 377 H41 C C 1 -3.037 -3.291 -4.943 1.00 0.00 H +ATOM 378 H42 C C 1 -1.622 -2.830 -4.099 1.00 0.00 H +ATOM 379 N3 C C 1 -2.096 -3.436 -7.207 1.00 0.00 N +ATOM 380 C2 C C 1 -1.504 -3.472 -8.397 1.00 0.00 C +ATOM 381 O2 C C 1 -2.081 -3.863 -9.411 1.00 0.00 O +ATOM 382 C3' C C 1 2.183 -2.878 -11.654 1.00 0.00 C +ATOM 383 H3' C C 1 3.280 -2.934 -11.810 1.00 0.00 H +ATOM 384 C2' C C 1 1.785 -2.297 -10.293 1.00 0.00 C +ATOM 385 H2' C C 1 2.535 -2.585 -9.672 1.00 0.00 H +ATOM 386 O2' C C 1 1.596 -0.885 -10.354 1.00 0.00 O +ATOM 387 HO2' C C 1 1.456 -0.485 -9.506 1.00 0.00 H +ATOM 388 O3' C C 1 1.602 -2.286 -12.771 1.00 0.00 O +ATOM 389 P C C 2 2.079 -2.398 -14.325 1.00 0.00 P +ATOM 390 OP1 C C 2 1.538 -3.648 -14.926 1.00 0.00 O +ATOM 391 OP2 C C 2 3.527 -2.268 -14.328 1.00 0.00 O +ATOM 392 O5' C C 2 1.454 -1.058 -15.075 1.00 0.00 O +ATOM 393 C5' C C 2 1.958 0.246 -14.853 1.00 0.00 C +ATOM 394 H5' C C 2 2.913 0.330 -15.377 1.00 0.00 H +ATOM 395 H5'' C C 2 2.308 0.416 -13.808 1.00 0.00 H +ATOM 396 C4' C C 2 0.908 1.270 -15.189 1.00 0.00 C +ATOM 397 H4' C C 2 0.587 1.153 -16.191 1.00 0.00 H +ATOM 398 O4' C C 2 -0.240 1.131 -14.360 1.00 0.00 O +ATOM 399 C1' C C 2 -0.631 2.481 -13.959 1.00 0.00 C +ATOM 400 H1' C C 2 -1.725 2.639 -14.095 1.00 0.00 H +ATOM 401 N1 C C 2 -0.431 2.724 -12.475 1.00 0.00 N +ATOM 402 C6 C C 2 0.123 1.773 -11.676 1.00 0.00 C +ATOM 403 H6 C C 2 0.338 0.822 -12.058 1.00 0.00 H +ATOM 404 C5 C C 2 0.202 2.061 -10.349 1.00 0.00 C +ATOM 405 H5 C C 2 0.672 1.251 -9.704 1.00 0.00 H +ATOM 406 C4 C C 2 -0.285 3.294 -9.846 1.00 0.00 C +ATOM 407 N4 C C 2 -0.251 3.594 -8.561 1.00 0.00 N +ATOM 408 H41 C C 2 -0.668 4.444 -8.213 1.00 0.00 H +ATOM 409 H42 C C 2 0.038 2.890 -7.896 1.00 0.00 H +ATOM 410 N3 C C 2 -0.961 4.079 -10.553 1.00 0.00 N +ATOM 411 C2 C C 2 -1.055 3.842 -11.900 1.00 0.00 C +ATOM 412 O2 C C 2 -1.646 4.667 -12.611 1.00 0.00 O +ATOM 413 C3' C C 2 1.380 2.638 -15.082 1.00 0.00 C +ATOM 414 H3' C C 2 1.892 2.759 -14.154 1.00 0.00 H +ATOM 415 C2' C C 2 0.095 3.463 -15.005 1.00 0.00 C +ATOM 416 H2' C C 2 0.350 4.427 -14.522 1.00 0.00 H +ATOM 417 O2' C C 2 -0.602 3.579 -16.243 1.00 0.00 O +ATOM 418 HO2' C C 2 -0.584 4.534 -16.456 1.00 0.00 H +ATOM 419 O3' C C 2 2.256 2.938 -16.114 1.00 0.00 O +ATOM 420 P C C 3 3.143 4.303 -16.196 1.00 0.00 P +ATOM 421 OP1 C C 3 2.600 5.379 -15.391 1.00 0.00 O +ATOM 422 OP2 C C 3 3.473 4.469 -17.679 1.00 0.00 O +ATOM 423 O5' C C 3 4.589 3.812 -15.597 1.00 0.00 O +ATOM 424 C5' C C 3 4.720 3.318 -14.320 1.00 0.00 C +ATOM 425 H5' C C 3 4.531 2.207 -14.374 1.00 0.00 H +ATOM 426 H5'' C C 3 4.079 3.799 -13.568 1.00 0.00 H +ATOM 427 C4' C C 3 6.155 3.429 -13.875 1.00 0.00 C +ATOM 428 H4' C C 3 6.537 4.477 -14.054 1.00 0.00 H +ATOM 429 O4' C C 3 6.298 3.130 -12.516 1.00 0.00 O +ATOM 430 C1' C C 3 7.568 2.407 -12.399 1.00 0.00 C +ATOM 431 H1' C C 3 8.404 3.099 -12.453 1.00 0.00 H +ATOM 432 N1 C C 3 7.467 1.683 -11.063 1.00 0.00 N +ATOM 433 C6 C C 3 6.248 1.036 -10.696 1.00 0.00 C +ATOM 434 H6 C C 3 5.434 1.013 -11.454 1.00 0.00 H +ATOM 435 C5 C C 3 6.070 0.461 -9.496 1.00 0.00 C +ATOM 436 H5 C C 3 5.149 -0.140 -9.262 1.00 0.00 H +ATOM 437 C4 C C 3 7.147 0.550 -8.569 1.00 0.00 C +ATOM 438 N4 C C 3 6.965 0.131 -7.320 1.00 0.00 N +ATOM 439 H41 C C 3 7.708 0.122 -6.601 1.00 0.00 H +ATOM 440 H42 C C 3 6.036 -0.094 -6.976 1.00 0.00 H +ATOM 441 N3 C C 3 8.322 1.068 -8.888 1.00 0.00 N +ATOM 442 C2 C C 3 8.571 1.621 -10.133 1.00 0.00 C +ATOM 443 O2 C C 3 9.741 1.972 -10.379 1.00 0.00 O +ATOM 444 C3' C C 3 7.082 2.580 -14.689 1.00 0.00 C +ATOM 445 H3' C C 3 6.554 2.019 -15.501 1.00 0.00 H +ATOM 446 C2' C C 3 7.582 1.516 -13.619 1.00 0.00 C +ATOM 447 H2' C C 3 6.829 0.693 -13.495 1.00 0.00 H +ATOM 448 O2' C C 3 8.798 0.827 -13.926 1.00 0.00 O +ATOM 449 HO2' C C 3 8.549 0.095 -14.466 1.00 0.00 H +ATOM 450 O3' C C 3 8.178 3.422 -15.129 1.00 0.00 O +ATOM 451 HO3' C C 3 8.816 2.874 -15.572 1.00 0.00 H +TER 452 C C 3 +ATOM 453 HO5' G D 1 12.527 4.227 6.216 1.00 0.00 H +ATOM 454 O5' G D 1 13.267 4.581 5.687 1.00 0.00 O +ATOM 455 C5' G D 1 12.852 5.475 4.691 1.00 0.00 C +ATOM 456 H5' G D 1 12.572 4.953 3.781 1.00 0.00 H +ATOM 457 H5'' G D 1 13.742 6.040 4.448 1.00 0.00 H +ATOM 458 C4' G D 1 11.755 6.545 5.025 1.00 0.00 C +ATOM 459 H4' G D 1 11.697 7.305 4.186 1.00 0.00 H +ATOM 460 O4' G D 1 10.500 5.852 5.113 1.00 0.00 O +ATOM 461 C1' G D 1 9.964 6.004 6.416 1.00 0.00 C +ATOM 462 H1' G D 1 9.203 6.779 6.456 1.00 0.00 H +ATOM 463 N9 G D 1 9.299 4.790 7.089 1.00 0.00 N +ATOM 464 C8 G D 1 9.962 3.854 7.845 1.00 0.00 C +ATOM 465 H8 G D 1 11.041 3.982 8.179 1.00 0.00 H +ATOM 466 N7 G D 1 9.205 2.830 8.197 1.00 0.00 N +ATOM 467 C5 G D 1 8.028 3.034 7.511 1.00 0.00 C +ATOM 468 C6 G D 1 6.843 2.233 7.406 1.00 0.00 C +ATOM 469 O6 G D 1 6.572 1.127 7.994 1.00 0.00 O +ATOM 470 N1 G D 1 5.927 2.708 6.491 1.00 0.00 N +ATOM 471 H1 G D 1 5.065 2.221 6.402 1.00 0.00 H +ATOM 472 C2 G D 1 5.987 3.964 5.961 1.00 0.00 C +ATOM 473 N2 G D 1 4.922 4.448 5.447 1.00 0.00 N +ATOM 474 H21 G D 1 4.817 5.483 5.360 1.00 0.00 H +ATOM 475 H22 G D 1 4.200 3.836 5.169 1.00 0.00 H +ATOM 476 N3 G D 1 7.040 4.812 6.119 1.00 0.00 N +ATOM 477 C4 G D 1 8.078 4.247 6.819 1.00 0.00 C +ATOM 478 C3' G D 1 12.033 7.329 6.289 1.00 0.00 C +ATOM 479 H3' G D 1 13.143 7.285 6.346 1.00 0.00 H +ATOM 480 C2' G D 1 11.301 6.363 7.169 1.00 0.00 C +ATOM 481 H2' G D 1 11.867 5.485 7.247 1.00 0.00 H +ATOM 482 O2' G D 1 10.954 6.829 8.467 1.00 0.00 O +ATOM 483 HO2' G D 1 10.406 6.184 8.843 1.00 0.00 H +ATOM 484 O3' G D 1 11.414 8.566 6.079 1.00 0.00 O +ATOM 485 P G D 2 12.158 9.871 5.547 1.00 0.00 P +ATOM 486 OP1 G D 2 13.328 9.475 4.711 1.00 0.00 O +ATOM 487 OP2 G D 2 12.338 10.804 6.667 1.00 0.00 O +ATOM 488 O5' G D 2 11.040 10.385 4.450 1.00 0.00 O +ATOM 489 C5' G D 2 10.408 9.558 3.495 1.00 0.00 C +ATOM 490 H5' G D 2 9.968 8.833 4.077 1.00 0.00 H +ATOM 491 H5'' G D 2 11.134 9.029 2.940 1.00 0.00 H +ATOM 492 C4' G D 2 9.466 10.339 2.487 1.00 0.00 C +ATOM 493 H4' G D 2 9.381 9.840 1.518 1.00 0.00 H +ATOM 494 O4' G D 2 8.180 10.563 3.012 1.00 0.00 O +ATOM 495 C1' G D 2 7.813 11.891 2.863 1.00 0.00 C +ATOM 496 H1' G D 2 7.335 11.928 1.886 1.00 0.00 H +ATOM 497 N9 G D 2 6.812 12.384 3.872 1.00 0.00 N +ATOM 498 C8 G D 2 7.126 12.919 5.107 1.00 0.00 C +ATOM 499 H8 G D 2 7.990 12.707 5.574 1.00 0.00 H +ATOM 500 N7 G D 2 6.168 13.571 5.685 1.00 0.00 N +ATOM 501 C5 G D 2 5.103 13.531 4.803 1.00 0.00 C +ATOM 502 C6 G D 2 3.727 13.946 4.962 1.00 0.00 C +ATOM 503 O6 G D 2 3.198 14.649 5.835 1.00 0.00 O +ATOM 504 N1 G D 2 2.977 13.615 3.885 1.00 0.00 N +ATOM 505 H1 G D 2 1.950 13.751 3.945 1.00 0.00 H +ATOM 506 C2 G D 2 3.334 12.792 2.926 1.00 0.00 C +ATOM 507 N2 G D 2 2.417 12.259 2.187 1.00 0.00 N +ATOM 508 H21 G D 2 1.475 12.459 2.270 1.00 0.00 H +ATOM 509 H22 G D 2 2.663 11.425 1.605 1.00 0.00 H +ATOM 510 N3 G D 2 4.595 12.327 2.737 1.00 0.00 N +ATOM 511 C4 G D 2 5.463 12.741 3.692 1.00 0.00 C +ATOM 512 C3' G D 2 10.014 11.745 1.958 1.00 0.00 C +ATOM 513 H3' G D 2 11.042 12.004 2.094 1.00 0.00 H +ATOM 514 C2' G D 2 9.186 12.642 2.916 1.00 0.00 C +ATOM 515 H2' G D 2 9.654 12.570 3.910 1.00 0.00 H +ATOM 516 O2' G D 2 9.088 14.042 2.598 1.00 0.00 O +ATOM 517 HO2' G D 2 8.524 14.169 1.825 1.00 0.00 H +ATOM 518 O3' G D 2 9.756 12.008 0.538 1.00 0.00 O +ATOM 519 P G D 3 10.757 11.647 -0.648 1.00 0.00 P +ATOM 520 OP1 G D 3 11.558 10.494 -0.228 1.00 0.00 O +ATOM 521 OP2 G D 3 11.536 12.884 -0.936 1.00 0.00 O +ATOM 522 O5' G D 3 9.936 11.295 -1.942 1.00 0.00 O +ATOM 523 C5' G D 3 9.136 10.137 -1.821 1.00 0.00 C +ATOM 524 H5' G D 3 8.175 10.337 -1.278 1.00 0.00 H +ATOM 525 H5'' G D 3 9.678 9.313 -1.299 1.00 0.00 H +ATOM 526 C4' G D 3 8.843 9.550 -3.206 1.00 0.00 C +ATOM 527 H4' G D 3 9.757 9.502 -3.720 1.00 0.00 H +ATOM 528 O4' G D 3 8.270 8.317 -3.043 1.00 0.00 O +ATOM 529 C1' G D 3 7.296 8.042 -4.014 1.00 0.00 C +ATOM 530 H1' G D 3 7.816 7.741 -4.898 1.00 0.00 H +ATOM 531 N9 G D 3 6.247 7.068 -3.619 1.00 0.00 N +ATOM 532 C8 G D 3 5.885 5.841 -4.208 1.00 0.00 C +ATOM 533 H8 G D 3 6.371 5.431 -5.104 1.00 0.00 H +ATOM 534 N7 G D 3 4.923 5.215 -3.635 1.00 0.00 N +ATOM 535 C5 G D 3 4.562 6.090 -2.655 1.00 0.00 C +ATOM 536 C6 G D 3 3.503 5.951 -1.684 1.00 0.00 C +ATOM 537 O6 G D 3 2.647 5.095 -1.539 1.00 0.00 O +ATOM 538 N1 G D 3 3.460 7.017 -0.844 1.00 0.00 N +ATOM 539 H1 G D 3 2.658 7.107 -0.198 1.00 0.00 H +ATOM 540 C2 G D 3 4.291 8.083 -0.900 1.00 0.00 C +ATOM 541 N2 G D 3 4.265 8.924 0.080 1.00 0.00 N +ATOM 542 H21 G D 3 3.612 8.742 0.824 1.00 0.00 H +ATOM 543 H22 G D 3 4.949 9.670 0.172 1.00 0.00 H +ATOM 544 N3 G D 3 5.218 8.268 -1.812 1.00 0.00 N +ATOM 545 C4 G D 3 5.336 7.216 -2.644 1.00 0.00 C +ATOM 546 C3' G D 3 7.841 10.415 -3.985 1.00 0.00 C +ATOM 547 H3' G D 3 7.367 11.158 -3.313 1.00 0.00 H +ATOM 548 C2' G D 3 6.756 9.425 -4.414 1.00 0.00 C +ATOM 549 H2' G D 3 5.789 9.737 -3.932 1.00 0.00 H +ATOM 550 O2' G D 3 6.500 9.404 -5.810 1.00 0.00 O +ATOM 551 HO2' G D 3 6.232 10.278 -6.026 1.00 0.00 H +ATOM 552 O3' G D 3 8.514 11.159 -5.095 1.00 0.00 O +ATOM 553 HO3' G D 3 7.903 11.236 -5.817 1.00 0.00 H +TER 554 G D 3 +ATOM 555 HO5' U E 1 4.365 -11.853 -0.297 1.00 0.00 H +ATOM 556 O5' U E 1 5.146 -12.367 -0.485 1.00 0.00 O +ATOM 557 C5' U E 1 6.188 -11.567 -0.034 1.00 0.00 C +ATOM 558 H5' U E 1 5.911 -10.536 -0.313 1.00 0.00 H +ATOM 559 H5'' U E 1 7.051 -11.805 -0.603 1.00 0.00 H +ATOM 560 C4' U E 1 6.503 -11.725 1.443 1.00 0.00 C +ATOM 561 H4' U E 1 7.410 -11.222 1.613 1.00 0.00 H +ATOM 562 O4' U E 1 5.592 -11.120 2.400 1.00 0.00 O +ATOM 563 C1' U E 1 4.540 -12.008 2.738 1.00 0.00 C +ATOM 564 H1' U E 1 4.278 -11.967 3.843 1.00 0.00 H +ATOM 565 N1 U E 1 3.269 -11.742 2.025 1.00 0.00 N +ATOM 566 C6 U E 1 3.116 -10.621 1.252 1.00 0.00 C +ATOM 567 H6 U E 1 4.036 -10.134 0.916 1.00 0.00 H +ATOM 568 C5 U E 1 1.891 -10.287 0.728 1.00 0.00 C +ATOM 569 H5 U E 1 1.964 -9.396 0.094 1.00 0.00 H +ATOM 570 C4 U E 1 0.711 -11.056 0.776 1.00 0.00 C +ATOM 571 O4 U E 1 -0.329 -10.940 0.103 1.00 0.00 O +ATOM 572 N3 U E 1 0.894 -12.125 1.650 1.00 0.00 N +ATOM 573 H3 U E 1 0.090 -12.442 2.023 1.00 0.00 H +ATOM 574 C2 U E 1 2.065 -12.400 2.378 1.00 0.00 C +ATOM 575 O2 U E 1 2.011 -13.352 3.132 1.00 0.00 O +ATOM 576 C3' U E 1 6.609 -13.159 1.867 1.00 0.00 C +ATOM 577 H3' U E 1 6.650 -13.878 1.103 1.00 0.00 H +ATOM 578 C2' U E 1 5.198 -13.391 2.479 1.00 0.00 C +ATOM 579 H2' U E 1 4.571 -13.929 1.775 1.00 0.00 H +ATOM 580 O2' U E 1 5.200 -14.140 3.659 1.00 0.00 O +ATOM 581 HO2' U E 1 4.467 -13.739 4.216 1.00 0.00 H +ATOM 582 O3' U E 1 7.796 -13.348 2.592 1.00 0.00 O +ATOM 583 P U E 2 9.140 -13.737 1.772 1.00 0.00 P +ATOM 584 OP1 U E 2 8.918 -14.930 1.010 1.00 0.00 O +ATOM 585 OP2 U E 2 10.299 -13.715 2.727 1.00 0.00 O +ATOM 586 O5' U E 2 9.260 -12.514 0.771 1.00 0.00 O +ATOM 587 C5' U E 2 10.135 -11.328 0.938 1.00 0.00 C +ATOM 588 H5' U E 2 11.155 -11.586 0.895 1.00 0.00 H +ATOM 589 H5'' U E 2 9.886 -10.967 1.909 1.00 0.00 H +ATOM 590 C4' U E 2 9.828 -10.219 -0.089 1.00 0.00 C +ATOM 591 H4' U E 2 9.698 -10.770 -1.103 1.00 0.00 H +ATOM 592 O4' U E 2 8.608 -9.630 0.311 1.00 0.00 O +ATOM 593 C1' U E 2 8.498 -8.265 -0.177 1.00 0.00 C +ATOM 594 H1' U E 2 7.708 -8.254 -0.974 1.00 0.00 H +ATOM 595 N1 U E 2 8.114 -7.342 0.996 1.00 0.00 N +ATOM 596 C6 U E 2 6.899 -6.689 0.997 1.00 0.00 C +ATOM 597 H6 U E 2 6.297 -6.832 0.144 1.00 0.00 H +ATOM 598 C5 U E 2 6.523 -5.814 2.006 1.00 0.00 C +ATOM 599 H5 U E 2 5.609 -5.182 1.913 1.00 0.00 H +ATOM 600 C4 U E 2 7.376 -5.686 3.150 1.00 0.00 C +ATOM 601 O4 U E 2 7.233 -5.030 4.137 1.00 0.00 O +ATOM 602 N3 U E 2 8.501 -6.416 3.138 1.00 0.00 N +ATOM 603 H3 U E 2 9.045 -6.332 3.969 1.00 0.00 H +ATOM 604 C2 U E 2 8.969 -7.255 2.164 1.00 0.00 C +ATOM 605 O2 U E 2 10.083 -7.702 2.408 1.00 0.00 O +ATOM 606 C3' U E 2 10.811 -9.028 -0.402 1.00 0.00 C +ATOM 607 H3' U E 2 11.281 -8.630 0.518 1.00 0.00 H +ATOM 608 C2' U E 2 9.823 -7.984 -0.996 1.00 0.00 C +ATOM 609 H2' U E 2 10.157 -6.944 -0.756 1.00 0.00 H +ATOM 610 O2' U E 2 9.475 -8.275 -2.330 1.00 0.00 O +ATOM 611 HO2' U E 2 9.087 -7.471 -2.675 1.00 0.00 H +ATOM 612 O3' U E 2 11.833 -9.621 -1.249 1.00 0.00 O +ATOM 613 P U E 3 13.318 -9.023 -1.248 1.00 0.00 P +ATOM 614 OP1 U E 3 13.960 -9.526 -2.484 1.00 0.00 O +ATOM 615 OP2 U E 3 13.862 -9.478 0.010 1.00 0.00 O +ATOM 616 O5' U E 3 13.316 -7.376 -1.204 1.00 0.00 O +ATOM 617 C5' U E 3 12.573 -6.589 -2.157 1.00 0.00 C +ATOM 618 H5' U E 3 11.744 -5.964 -1.638 1.00 0.00 H +ATOM 619 H5'' U E 3 12.032 -7.181 -2.910 1.00 0.00 H +ATOM 620 C4' U E 3 13.435 -5.590 -2.910 1.00 0.00 C +ATOM 621 H4' U E 3 14.270 -6.131 -3.369 1.00 0.00 H +ATOM 622 O4' U E 3 12.710 -4.798 -3.888 1.00 0.00 O +ATOM 623 C1' U E 3 12.715 -3.449 -3.515 1.00 0.00 C +ATOM 624 H1' U E 3 13.487 -3.038 -4.040 1.00 0.00 H +ATOM 625 N1 U E 3 11.520 -2.713 -3.956 1.00 0.00 N +ATOM 626 C6 U E 3 10.327 -2.745 -3.314 1.00 0.00 C +ATOM 627 H6 U E 3 10.294 -3.440 -2.479 1.00 0.00 H +ATOM 628 C5 U E 3 9.235 -1.989 -3.620 1.00 0.00 C +ATOM 629 H5 U E 3 8.365 -2.170 -3.073 1.00 0.00 H +ATOM 630 C4 U E 3 9.303 -1.018 -4.680 1.00 0.00 C +ATOM 631 O4 U E 3 8.438 -0.172 -4.972 1.00 0.00 O +ATOM 632 N3 U E 3 10.478 -1.124 -5.467 1.00 0.00 N +ATOM 633 H3 U E 3 10.516 -0.594 -6.256 1.00 0.00 H +ATOM 634 C2 U E 3 11.645 -1.910 -5.130 1.00 0.00 C +ATOM 635 O2 U E 3 12.552 -1.945 -5.931 1.00 0.00 O +ATOM 636 C3' U E 3 14.193 -4.521 -1.992 1.00 0.00 C +ATOM 637 H3' U E 3 14.250 -4.832 -0.950 1.00 0.00 H +ATOM 638 C2' U E 3 13.164 -3.339 -2.070 1.00 0.00 C +ATOM 639 H2' U E 3 12.265 -3.573 -1.524 1.00 0.00 H +ATOM 640 O2' U E 3 13.607 -2.087 -1.696 1.00 0.00 O +ATOM 641 HO2' U E 3 14.040 -2.245 -0.898 1.00 0.00 H +ATOM 642 O3' U E 3 15.491 -4.197 -2.593 1.00 0.00 O +ATOM 643 HO3' U E 3 16.036 -4.860 -2.166 1.00 0.00 H +TER 644 U E 3 +ENDMDL +END diff --git a/amber/test/cases/nucleic.03/test.0.leap b/amber/test/cases/nucleic.03/test.0.leap new file mode 100644 index 00000000..e271d335 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.0.leap @@ -0,0 +1,15 @@ +source leaprc.RNA.OL3 +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.1.leap b/amber/test/cases/nucleic.03/test.1.leap new file mode 100644 index 00000000..9dc35aeb --- /dev/null +++ b/amber/test/cases/nucleic.03/test.1.leap @@ -0,0 +1,15 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.10.leap b/amber/test/cases/nucleic.03/test.10.leap new file mode 100644 index 00000000..b92167fa --- /dev/null +++ b/amber/test/cases/nucleic.03/test.10.leap @@ -0,0 +1,16 @@ +source leaprc.ffPM3 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.2.leap b/amber/test/cases/nucleic.03/test.2.leap new file mode 100644 index 00000000..f4110dc8 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.2.leap @@ -0,0 +1,15 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.3.leap b/amber/test/cases/nucleic.03/test.3.leap new file mode 100644 index 00000000..67016a40 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.3.leap @@ -0,0 +1,15 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.4.leap b/amber/test/cases/nucleic.03/test.4.leap new file mode 100644 index 00000000..f3ee7be3 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.4.leap @@ -0,0 +1,15 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.5.leap b/amber/test/cases/nucleic.03/test.5.leap new file mode 100644 index 00000000..e7157267 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.5.leap @@ -0,0 +1,15 @@ +source leaprc.RNA.ROC +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.6.leap b/amber/test/cases/nucleic.03/test.6.leap new file mode 100644 index 00000000..c3126832 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.6.leap @@ -0,0 +1,15 @@ +source leaprc.RNA.YIL +chain_1 = sequence { AN } +chain_2 = sequence { CN } +chain_3 = sequence { GN } +chain_4 = sequence { UN } +chain_5 = sequence { OHE A3 } +chain_6 = sequence { OHE C3 } +chain_7 = sequence { OHE G3 } +chain_8 = sequence { OHE U3 } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.7.leap b/amber/test/cases/nucleic.03/test.7.leap new file mode 100644 index 00000000..ceb38ca9 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.7.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.8.leap b/amber/test/cases/nucleic.03/test.8.leap new file mode 100644 index 00000000..7bd937b9 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.8.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.9.leap b/amber/test/cases/nucleic.03/test.9.leap new file mode 100644 index 00000000..92b4832b --- /dev/null +++ b/amber/test/cases/nucleic.03/test.9.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.json b/amber/test/cases/nucleic.03/test.json new file mode 100644 index 00000000..ce678d93 --- /dev/null +++ b/amber/test/cases/nucleic.03/test.json @@ -0,0 +1,58 @@ +[ + [ + [ + "leaprc.RNA.OL3" + ], + [ + "RNA.OL3.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] + ], + [ + [ + "leaprc.RNA.YIL" + ], + [ + "RNA.YIL.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/nucleic.03/test.pdb b/amber/test/cases/nucleic.03/test.pdb new file mode 100644 index 00000000..e5eeffef --- /dev/null +++ b/amber/test/cases/nucleic.03/test.pdb @@ -0,0 +1,1508 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 HO5' AN A 1 -1.653 11.289 -4.253 1.00 0.00 H +HETATM 2 O5' AN A 1 -2.043 10.740 -4.895 1.00 0.00 O +HETATM 3 C5' AN A 1 -2.140 9.367 -4.589 1.00 0.00 C +HETATM 4 H5' AN A 1 -1.685 9.048 -3.703 1.00 0.00 H +HETATM 5 H5'' AN A 1 -1.839 9.145 -5.510 1.00 0.00 H +HETATM 6 C4' AN A 1 -3.520 8.932 -4.258 1.00 0.00 C +HETATM 7 H4' AN A 1 -4.366 9.076 -4.959 1.00 0.00 H +HETATM 8 O4' AN A 1 -3.473 7.574 -4.405 1.00 0.00 O +HETATM 9 C1' AN A 1 -4.208 6.911 -3.270 1.00 0.00 C +HETATM 10 H1' AN A 1 -4.635 6.063 -3.544 1.00 0.00 H +HETATM 11 N9 AN A 1 -3.201 6.260 -2.326 1.00 0.00 N +HETATM 12 C8 AN A 1 -1.811 6.434 -2.340 1.00 0.00 C +HETATM 13 H8 AN A 1 -1.327 7.138 -2.938 1.00 0.00 H +HETATM 14 N7 AN A 1 -1.170 5.789 -1.406 1.00 0.00 N +HETATM 15 C5 AN A 1 -2.240 4.940 -0.917 1.00 0.00 C +HETATM 16 C6 AN A 1 -2.291 4.025 0.130 1.00 0.00 C +HETATM 17 N6 AN A 1 -1.200 3.596 0.872 1.00 0.00 N +HETATM 18 H61 AN A 1 -1.372 2.859 1.635 1.00 0.00 H +HETATM 19 H62 AN A 1 -0.208 3.946 0.616 1.00 0.00 H +HETATM 20 N1 AN A 1 -3.397 3.480 0.509 1.00 0.00 N +HETATM 21 C2 AN A 1 -4.523 3.816 -0.056 1.00 0.00 C +HETATM 22 H2 AN A 1 -5.344 3.379 0.471 1.00 0.00 H +HETATM 23 N3 AN A 1 -4.624 4.600 -1.174 1.00 0.00 N +HETATM 24 C4 AN A 1 -3.445 5.223 -1.436 1.00 0.00 C +HETATM 25 C3' AN A 1 -4.093 9.245 -2.809 1.00 0.00 C +HETATM 26 H3' AN A 1 -3.226 9.212 -2.155 1.00 0.00 H +HETATM 27 C2' AN A 1 -5.008 8.063 -2.633 1.00 0.00 C +HETATM 28 H2' AN A 1 -5.021 7.688 -1.667 1.00 0.00 H +HETATM 29 O2' AN A 1 -6.132 7.978 -3.282 1.00 0.00 O +HETATM 30 HO2' AN A 1 -7.074 7.727 -2.754 1.00 0.00 H +HETATM 31 O3' AN A 1 -4.573 10.484 -2.694 1.00 0.00 O +HETATM 32 HO3' AN A 1 -4.071 11.234 -2.705 1.00 0.00 H +TER 33 AN A 1 +HETATM 34 HO5' CN B 1 -11.233 -1.320 -8.400 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.491 -1.864 -8.604 1.00 0.00 O +HETATM 36 C5' CN B 1 -9.750 -0.662 -8.555 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.791 -0.133 -7.686 1.00 0.00 H +HETATM 38 H5'' CN B 1 -9.946 -0.107 -9.572 1.00 0.00 H +HETATM 39 C4' CN B 1 -8.116 -0.973 -8.544 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.735 -0.113 -8.841 1.00 0.00 H +HETATM 41 O4' CN B 1 -7.558 -1.254 -7.280 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.186 -1.453 -7.422 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.648 -0.486 -7.590 1.00 0.00 H +HETATM 44 N1 CN B 1 -5.554 -2.176 -6.195 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.781 -1.427 -5.462 1.00 0.00 C +HETATM 46 H6 CN B 1 -4.722 -0.346 -5.635 1.00 0.00 H +HETATM 47 C5 CN B 1 -4.281 -1.874 -4.379 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.758 -1.257 -3.643 1.00 0.00 H +HETATM 49 C4 CN B 1 -4.482 -3.277 -4.164 1.00 0.00 C +HETATM 50 N4 CN B 1 -3.980 -3.846 -3.051 1.00 0.00 N +HETATM 51 H41 CN B 1 -4.356 -4.749 -2.992 1.00 0.00 H +HETATM 52 H42 CN B 1 -3.700 -3.424 -2.169 1.00 0.00 H +HETATM 53 N3 CN B 1 -5.332 -4.075 -4.803 1.00 0.00 N +HETATM 54 C2 CN B 1 -5.814 -3.555 -5.925 1.00 0.00 C +HETATM 55 O2 CN B 1 -6.675 -4.168 -6.585 1.00 0.00 O +HETATM 56 C3' CN B 1 -7.522 -1.863 -9.474 1.00 0.00 C +HETATM 57 H3' CN B 1 -7.893 -2.897 -9.258 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.138 -2.060 -8.896 1.00 0.00 C +HETATM 59 H2' CN B 1 -5.913 -3.127 -8.828 1.00 0.00 H +HETATM 60 O2' CN B 1 -4.988 -1.383 -9.540 1.00 0.00 O +HETATM 61 HO2' CN B 1 -4.757 -1.674 -10.446 1.00 0.00 H +HETATM 62 O3' CN B 1 -7.503 -1.467 -10.850 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.125 -1.765 -11.086 1.00 0.00 H +TER 64 CN B 1 +HETATM 65 HO5' GN C 1 -3.180 -2.490 -1.334 1.00 0.00 H +HETATM 66 O5' GN C 1 -2.459 -2.495 -0.788 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.817 -3.106 0.440 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.968 -2.613 0.492 1.00 0.00 H +HETATM 69 H5'' GN C 1 -2.155 -2.693 1.397 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.085 -4.673 0.339 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.474 -5.064 -0.522 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.867 -5.241 1.569 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.932 -6.077 1.921 1.00 0.00 C +HETATM 74 H1' GN C 1 -3.933 -6.997 1.315 1.00 0.00 H +HETATM 75 N9 GN C 1 -3.850 -6.521 3.337 1.00 0.00 N +HETATM 76 C8 GN C 1 -4.078 -7.780 3.830 1.00 0.00 C +HETATM 77 H8 GN C 1 -4.286 -8.674 3.325 1.00 0.00 H +HETATM 78 N7 GN C 1 -3.999 -7.845 5.079 1.00 0.00 N +HETATM 79 C5 GN C 1 -3.819 -6.511 5.555 1.00 0.00 C +HETATM 80 C6 GN C 1 -3.997 -5.878 6.840 1.00 0.00 C +HETATM 81 O6 GN C 1 -4.201 -6.397 7.943 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.985 -4.497 6.720 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.573 -3.989 7.505 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.822 -3.794 5.611 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.658 -2.538 5.562 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.600 -2.102 6.371 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.505 -2.148 4.673 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.821 -4.346 4.448 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.850 -5.758 4.425 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.717 -4.838 0.053 1.00 0.00 C +HETATM 91 H3' GN C 1 -5.327 -4.095 -0.388 1.00 0.00 H +HETATM 92 C2' GN C 1 -5.134 -5.248 1.505 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.254 -4.338 2.287 1.00 0.00 H +HETATM 94 O2' GN C 1 -6.308 -6.026 1.393 1.00 0.00 O +HETATM 95 HO2' GN C 1 -6.956 -5.684 0.883 1.00 0.00 H +HETATM 96 O3' GN C 1 -4.609 -6.060 -0.858 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.579 -6.107 -1.312 1.00 0.00 H +TER 98 GN C 1 +HETATM 99 HO5' UN D 1 -11.516 0.797 3.528 1.00 0.00 H +HETATM 100 O5' UN D 1 -10.964 1.824 3.600 1.00 0.00 O +HETATM 101 C5' UN D 1 -9.593 1.519 3.468 1.00 0.00 C +HETATM 102 H5' UN D 1 -9.129 2.496 3.152 1.00 0.00 H +HETATM 103 H5'' UN D 1 -9.438 0.932 2.659 1.00 0.00 H +HETATM 104 C4' UN D 1 -9.003 0.966 4.827 1.00 0.00 C +HETATM 105 H4' UN D 1 -9.788 0.220 5.137 1.00 0.00 H +HETATM 106 O4' UN D 1 -7.610 0.620 4.642 1.00 0.00 O +HETATM 107 C1' UN D 1 -6.826 1.418 5.550 1.00 0.00 C +HETATM 108 H1' UN D 1 -6.688 0.825 6.471 1.00 0.00 H +HETATM 109 N1 UN D 1 -5.506 1.616 4.901 1.00 0.00 N +HETATM 110 C6 UN D 1 -4.440 0.946 5.489 1.00 0.00 C +HETATM 111 H6 UN D 1 -4.679 0.377 6.387 1.00 0.00 H +HETATM 112 C5 UN D 1 -3.179 1.024 4.901 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.248 0.468 5.284 1.00 0.00 H +HETATM 114 C4 UN D 1 -2.942 1.748 3.711 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.855 1.895 3.202 1.00 0.00 O +HETATM 116 N3 UN D 1 -4.048 2.432 3.186 1.00 0.00 N +HETATM 117 H3 UN D 1 -4.140 2.741 2.189 1.00 0.00 H +HETATM 118 C2 UN D 1 -5.358 2.273 3.699 1.00 0.00 C +HETATM 119 O2 UN D 1 -6.273 2.927 3.091 1.00 0.00 O +HETATM 120 C3' UN D 1 -9.110 2.019 5.992 1.00 0.00 C +HETATM 121 H3' UN D 1 -10.021 2.609 5.880 1.00 0.00 H +HETATM 122 C2' UN D 1 -7.686 2.693 5.907 1.00 0.00 C +HETATM 123 H2' UN D 1 -7.562 3.350 5.063 1.00 0.00 H +HETATM 124 O2' UN D 1 -7.146 3.236 7.084 1.00 0.00 O +HETATM 125 HO2' UN D 1 -5.984 3.553 6.819 1.00 0.00 H +HETATM 126 O3' UN D 1 -9.402 1.380 7.202 1.00 0.00 O +HETATM 127 HO3' UN D 1 -8.569 1.325 7.733 1.00 0.00 H +TER 128 UN D 1 +HETATM 129 HOP3 OHE E 1 9.335 10.551 7.415 1.00 0.00 H +HETATM 130 OP3 OHE E 1 9.746 10.090 7.032 1.00 0.00 O +ATOM 131 P A E 2 9.839 10.586 5.542 1.00 0.00 P +ATOM 132 OP1 A E 2 10.849 9.683 4.881 1.00 0.00 O +ATOM 133 OP2 A E 2 10.151 12.089 5.641 1.00 0.00 O +ATOM 134 O5' A E 2 8.349 10.462 4.817 1.00 0.00 O +ATOM 135 C5' A E 2 7.753 9.220 4.423 1.00 0.00 C +ATOM 136 H5' A E 2 7.458 8.769 5.258 1.00 0.00 H +ATOM 137 H5'' A E 2 8.274 8.474 3.743 1.00 0.00 H +ATOM 138 C4' A E 2 6.512 9.553 3.503 1.00 0.00 C +ATOM 139 H4' A E 2 6.944 9.970 2.767 1.00 0.00 H +ATOM 140 O4' A E 2 5.852 8.272 3.289 1.00 0.00 O +ATOM 141 C1' A E 2 4.473 8.428 3.745 1.00 0.00 C +ATOM 142 H1' A E 2 3.792 8.993 3.115 1.00 0.00 H +ATOM 143 N9 A E 2 3.828 7.192 4.044 1.00 0.00 N +ATOM 144 C8 A E 2 4.029 6.221 4.934 1.00 0.00 C +ATOM 145 H8 A E 2 4.594 6.456 5.932 1.00 0.00 H +ATOM 146 N7 A E 2 3.507 5.105 4.757 1.00 0.00 N +ATOM 147 C5 A E 2 2.903 5.279 3.545 1.00 0.00 C +ATOM 148 C6 A E 2 1.918 4.432 2.827 1.00 0.00 C +ATOM 149 N6 A E 2 1.626 3.239 3.173 1.00 0.00 N +ATOM 150 H61 A E 2 0.998 2.564 2.555 1.00 0.00 H +ATOM 151 H62 A E 2 2.288 2.681 3.742 1.00 0.00 H +ATOM 152 N1 A E 2 1.467 4.848 1.644 1.00 0.00 N +ATOM 153 C2 A E 2 1.769 6.106 1.285 1.00 0.00 C +ATOM 154 H2 A E 2 1.283 6.308 0.367 1.00 0.00 H +ATOM 155 N3 A E 2 2.525 6.961 1.902 1.00 0.00 N +ATOM 156 C4 A E 2 3.032 6.516 3.058 1.00 0.00 C +ATOM 157 C3' A E 2 5.503 10.402 4.458 1.00 0.00 C +ATOM 158 H3' A E 2 6.155 10.914 5.263 1.00 0.00 H +ATOM 159 C2' A E 2 4.655 9.279 5.046 1.00 0.00 C +ATOM 160 H2' A E 2 5.091 8.620 5.696 1.00 0.00 H +ATOM 161 O2' A E 2 3.453 9.632 5.620 1.00 0.00 O +ATOM 162 HO2' A E 2 2.945 10.399 4.943 1.00 0.00 H +ATOM 163 O3' A E 2 4.752 11.266 3.608 1.00 0.00 O +ATOM 164 HO3' A E 2 4.329 10.779 2.845 1.00 0.00 H +TER 165 A E 2 +HETATM 166 HOP3 OHE F 1 -3.435 -3.713 9.906 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.698 -3.286 8.998 1.00 0.00 O +ATOM 168 P C F 2 -2.397 -1.751 8.992 1.00 0.00 P +ATOM 169 OP1 C F 2 -2.450 -1.172 10.427 1.00 0.00 O +ATOM 170 OP2 C F 2 -3.394 -1.225 7.997 1.00 0.00 O +ATOM 171 O5' C F 2 -0.985 -1.688 8.335 1.00 0.00 O +ATOM 172 C5' C F 2 -0.612 -1.929 7.006 1.00 0.00 C +ATOM 173 H5' C F 2 -1.112 -1.205 6.327 1.00 0.00 H +ATOM 174 H5'' C F 2 -0.824 -2.992 6.697 1.00 0.00 H +ATOM 175 C4' C F 2 0.889 -1.876 6.986 1.00 0.00 C +ATOM 176 H4' C F 2 1.198 -2.662 7.821 1.00 0.00 H +ATOM 177 O4' C F 2 1.259 -2.303 5.673 1.00 0.00 O +ATOM 178 C1' C F 2 1.765 -1.137 4.964 1.00 0.00 C +ATOM 179 H1' C F 2 2.826 -1.186 4.959 1.00 0.00 H +ATOM 180 N1 C F 2 1.394 -1.207 3.451 1.00 0.00 N +ATOM 181 C6 C F 2 0.424 -0.430 2.886 1.00 0.00 C +ATOM 182 H6 C F 2 -0.066 0.276 3.592 1.00 0.00 H +ATOM 183 C5 C F 2 0.115 -0.565 1.584 1.00 0.00 C +ATOM 184 H5 C F 2 -0.706 -0.144 1.115 1.00 0.00 H +ATOM 185 C4 C F 2 0.788 -1.667 0.855 1.00 0.00 C +ATOM 186 N4 C F 2 0.504 -1.923 -0.315 1.00 0.00 N +ATOM 187 H41 C F 2 1.120 -2.530 -0.888 1.00 0.00 H +ATOM 188 H42 C F 2 -0.447 -1.609 -0.737 1.00 0.00 H +ATOM 189 N3 C F 2 1.789 -2.329 1.391 1.00 0.00 N +ATOM 190 C2 C F 2 2.130 -2.135 2.728 1.00 0.00 C +ATOM 191 O2 C F 2 3.065 -2.776 3.155 1.00 0.00 O +ATOM 192 C3' C F 2 1.637 -0.576 7.273 1.00 0.00 C +ATOM 193 H3' C F 2 1.098 0.031 7.979 1.00 0.00 H +ATOM 194 C2' C F 2 1.456 0.044 5.828 1.00 0.00 C +ATOM 195 H2' C F 2 0.416 0.409 5.858 1.00 0.00 H +ATOM 196 O2' C F 2 2.421 1.070 5.696 1.00 0.00 O +ATOM 197 HO2' C F 2 2.080 2.030 6.095 1.00 0.00 H +ATOM 198 O3' C F 2 2.914 -0.864 7.733 1.00 0.00 O +ATOM 199 HO3' C F 2 3.462 -0.115 7.786 1.00 0.00 H +TER 200 C F 2 +HETATM 201 HOP3 OHE G 1 9.960 -11.548 -1.483 1.00 0.00 H +HETATM 202 OP3 OHE G 1 10.247 -12.427 -1.339 1.00 0.00 O +ATOM 203 P G G 2 9.885 -12.689 0.238 1.00 0.00 P +ATOM 204 OP1 G G 2 10.679 -11.620 0.871 1.00 0.00 O +ATOM 205 OP2 G G 2 10.149 -14.115 0.435 1.00 0.00 O +ATOM 206 O5' G G 2 8.290 -12.460 0.360 1.00 0.00 O +ATOM 207 C5' G G 2 7.752 -11.066 0.334 1.00 0.00 C +ATOM 208 H5' G G 2 8.335 -10.389 -0.363 1.00 0.00 H +ATOM 209 H5'' G G 2 8.112 -10.396 1.144 1.00 0.00 H +ATOM 210 C4' G G 2 6.268 -10.927 0.736 1.00 0.00 C +ATOM 211 H4' G G 2 6.406 -11.145 1.809 1.00 0.00 H +ATOM 212 O4' G G 2 5.795 -9.607 0.643 1.00 0.00 O +ATOM 213 C1' G G 2 4.534 -9.682 -0.023 1.00 0.00 C +ATOM 214 H1' G G 2 3.839 -9.762 0.695 1.00 0.00 H +ATOM 215 N9 G G 2 4.231 -8.394 -0.675 1.00 0.00 N +ATOM 216 C8 G G 2 3.988 -8.131 -1.984 1.00 0.00 C +ATOM 217 H8 G G 2 4.781 -8.604 -2.628 1.00 0.00 H +ATOM 218 N7 G G 2 3.534 -7.001 -2.317 1.00 0.00 N +ATOM 219 C5 G G 2 3.403 -6.411 -1.091 1.00 0.00 C +ATOM 220 C6 G G 2 2.777 -5.153 -0.797 1.00 0.00 C +ATOM 221 O6 G G 2 2.336 -4.277 -1.536 1.00 0.00 O +ATOM 222 N1 G G 2 2.714 -4.932 0.537 1.00 0.00 N +ATOM 223 H1 G G 2 2.522 -4.026 0.692 1.00 0.00 H +ATOM 224 C2 G G 2 3.010 -5.873 1.570 1.00 0.00 C +ATOM 225 N2 G G 2 2.866 -5.502 2.758 1.00 0.00 N +ATOM 226 H21 G G 2 2.676 -4.469 2.849 1.00 0.00 H +ATOM 227 H22 G G 2 2.901 -6.142 3.529 1.00 0.00 H +ATOM 228 N3 G G 2 3.519 -7.019 1.293 1.00 0.00 N +ATOM 229 C4 G G 2 3.707 -7.244 -0.104 1.00 0.00 C +ATOM 230 C3' G G 2 5.388 -11.806 -0.172 1.00 0.00 C +ATOM 231 H3' G G 2 6.147 -12.349 -0.927 1.00 0.00 H +ATOM 232 C2' G G 2 4.752 -10.785 -1.102 1.00 0.00 C +ATOM 233 H2' G G 2 5.527 -10.320 -1.673 1.00 0.00 H +ATOM 234 O2' G G 2 3.738 -11.193 -2.018 1.00 0.00 O +ATOM 235 HO2' G G 2 2.936 -10.724 -1.553 1.00 0.00 H +ATOM 236 O3' G G 2 4.438 -12.614 0.722 1.00 0.00 O +ATOM 237 HO3' G G 2 3.725 -11.948 0.506 1.00 0.00 H +TER 238 G G 2 +HETATM 239 HOP3 OHE H 1 6.967 -2.352 -12.352 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.102 -2.488 -12.456 1.00 0.00 O +ATOM 241 P U H 2 8.713 -0.943 -12.592 1.00 0.00 P +ATOM 242 OP1 U H 2 8.221 -0.360 -13.857 1.00 0.00 O +ATOM 243 OP2 U H 2 10.138 -0.997 -12.355 1.00 0.00 O +ATOM 244 O5' U H 2 8.098 -0.008 -11.407 1.00 0.00 O +ATOM 245 C5' U H 2 6.770 0.409 -11.480 1.00 0.00 C +ATOM 246 H5' U H 2 6.168 -0.582 -11.264 1.00 0.00 H +ATOM 247 H5'' U H 2 6.601 0.676 -12.561 1.00 0.00 H +ATOM 248 C4' U H 2 6.437 1.545 -10.513 1.00 0.00 C +ATOM 249 H4' U H 2 5.370 1.679 -10.812 1.00 0.00 H +ATOM 250 O4' U H 2 6.384 1.107 -9.150 1.00 0.00 O +ATOM 251 C1' U H 2 6.878 2.250 -8.401 1.00 0.00 C +ATOM 252 H1' U H 2 6.183 2.989 -8.379 1.00 0.00 H +ATOM 253 N1 U H 2 7.323 1.874 -7.005 1.00 0.00 N +ATOM 254 C6 U H 2 8.099 0.872 -6.597 1.00 0.00 C +ATOM 255 H6 U H 2 8.503 0.348 -7.381 1.00 0.00 H +ATOM 256 C5 U H 2 8.400 0.593 -5.344 1.00 0.00 C +ATOM 257 H5 U H 2 9.059 -0.232 -5.056 1.00 0.00 H +ATOM 258 C4 U H 2 7.868 1.341 -4.290 1.00 0.00 C +ATOM 259 O4 U H 2 8.072 1.093 -3.096 1.00 0.00 O +ATOM 260 N3 U H 2 7.174 2.411 -4.713 1.00 0.00 N +ATOM 261 H3 U H 2 6.818 2.870 -4.017 1.00 0.00 H +ATOM 262 C2 U H 2 6.826 2.713 -5.935 1.00 0.00 C +ATOM 263 O2 U H 2 6.154 3.698 -6.125 1.00 0.00 O +ATOM 264 C3' U H 2 7.221 2.831 -10.615 1.00 0.00 C +ATOM 265 H3' U H 2 8.005 2.755 -11.361 1.00 0.00 H +ATOM 266 C2' U H 2 7.907 2.866 -9.257 1.00 0.00 C +ATOM 267 H2' U H 2 8.640 2.122 -9.407 1.00 0.00 H +ATOM 268 O2' U H 2 8.430 4.082 -8.792 1.00 0.00 O +ATOM 269 HO2' U H 2 7.805 4.820 -8.836 1.00 0.00 H +ATOM 270 O3' U H 2 6.202 3.882 -10.919 1.00 0.00 O +ATOM 271 HO3' U H 2 5.502 3.981 -9.947 1.00 0.00 H +TER 272 U H 2 +ENDMDL +MODEL 2 +HETATM 1 HO5' AN A 1 -2.474 11.297 -3.913 1.00 0.00 H +HETATM 2 O5' AN A 1 -2.283 10.899 -4.825 1.00 0.00 O +HETATM 3 C5' AN A 1 -2.299 9.513 -4.784 1.00 0.00 C +HETATM 4 H5' AN A 1 -1.566 9.185 -4.011 1.00 0.00 H +HETATM 5 H5'' AN A 1 -2.028 8.874 -5.589 1.00 0.00 H +HETATM 6 C4' AN A 1 -3.690 8.959 -4.434 1.00 0.00 C +HETATM 7 H4' AN A 1 -4.380 9.326 -5.165 1.00 0.00 H +HETATM 8 O4' AN A 1 -3.572 7.451 -4.544 1.00 0.00 O +HETATM 9 C1' AN A 1 -4.250 6.923 -3.423 1.00 0.00 C +HETATM 10 H1' AN A 1 -4.842 6.105 -3.910 1.00 0.00 H +HETATM 11 N9 AN A 1 -3.195 6.415 -2.440 1.00 0.00 N +HETATM 12 C8 AN A 1 -1.932 6.484 -2.503 1.00 0.00 C +HETATM 13 H8 AN A 1 -1.454 7.068 -3.208 1.00 0.00 H +HETATM 14 N7 AN A 1 -1.282 5.585 -1.782 1.00 0.00 N +HETATM 15 C5 AN A 1 -2.231 5.061 -0.976 1.00 0.00 C +HETATM 16 C6 AN A 1 -2.274 4.118 0.103 1.00 0.00 C +HETATM 17 N6 AN A 1 -1.269 3.549 0.694 1.00 0.00 N +HETATM 18 H61 AN A 1 -1.586 2.934 1.432 1.00 0.00 H +HETATM 19 H62 AN A 1 -0.274 3.927 0.647 1.00 0.00 H +HETATM 20 N1 AN A 1 -3.525 3.629 0.418 1.00 0.00 N +HETATM 21 C2 AN A 1 -4.593 4.218 -0.143 1.00 0.00 C +HETATM 22 H2 AN A 1 -5.633 4.002 0.178 1.00 0.00 H +HETATM 23 N3 AN A 1 -4.700 5.064 -1.061 1.00 0.00 N +HETATM 24 C4 AN A 1 -3.489 5.485 -1.484 1.00 0.00 C +HETATM 25 C3' AN A 1 -4.384 9.372 -3.089 1.00 0.00 C +HETATM 26 H3' AN A 1 -3.720 9.461 -2.276 1.00 0.00 H +HETATM 27 C2' AN A 1 -5.213 8.036 -2.967 1.00 0.00 C +HETATM 28 H2' AN A 1 -5.341 7.806 -1.990 1.00 0.00 H +HETATM 29 O2' AN A 1 -6.382 8.016 -3.838 1.00 0.00 O +HETATM 30 HO2' AN A 1 -6.938 7.956 -3.246 1.00 0.00 H +HETATM 31 O3' AN A 1 -5.009 10.598 -3.029 1.00 0.00 O +HETATM 32 HO3' AN A 1 -5.004 11.089 -2.105 1.00 0.00 H +TER 33 AN A 1 +HETATM 34 HO5' CN B 1 -11.313 -1.576 -8.267 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.560 -1.519 -7.805 1.00 0.00 O +HETATM 36 C5' CN B 1 -9.715 -0.544 -8.469 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.860 0.429 -7.967 1.00 0.00 H +HETATM 38 H5'' CN B 1 -10.288 -0.411 -9.460 1.00 0.00 H +HETATM 39 C4' CN B 1 -8.216 -0.942 -8.608 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.757 -0.102 -9.165 1.00 0.00 H +HETATM 41 O4' CN B 1 -7.525 -0.936 -7.413 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.335 -1.662 -7.691 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.702 -0.913 -7.935 1.00 0.00 H +HETATM 44 N1 CN B 1 -5.837 -2.300 -6.498 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.752 -1.809 -5.803 1.00 0.00 C +HETATM 46 H6 CN B 1 -4.431 -0.810 -6.028 1.00 0.00 H +HETATM 47 C5 CN B 1 -4.344 -2.304 -4.594 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.711 -1.810 -3.952 1.00 0.00 H +HETATM 49 C4 CN B 1 -4.943 -3.458 -4.210 1.00 0.00 C +HETATM 50 N4 CN B 1 -4.522 -4.090 -3.096 1.00 0.00 N +HETATM 51 H41 CN B 1 -5.108 -4.740 -2.667 1.00 0.00 H +HETATM 52 H42 CN B 1 -3.765 -3.657 -2.471 1.00 0.00 H +HETATM 53 N3 CN B 1 -5.817 -4.104 -4.926 1.00 0.00 N +HETATM 54 C2 CN B 1 -6.255 -3.573 -6.077 1.00 0.00 C +HETATM 55 O2 CN B 1 -7.083 -4.173 -6.781 1.00 0.00 O +HETATM 56 C3' CN B 1 -7.922 -2.277 -9.247 1.00 0.00 C +HETATM 57 H3' CN B 1 -8.452 -3.070 -8.721 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.396 -2.468 -8.980 1.00 0.00 C +HETATM 59 H2' CN B 1 -6.024 -3.476 -8.868 1.00 0.00 H +HETATM 60 O2' CN B 1 -5.579 -1.770 -9.945 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.021 -1.767 -10.736 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.443 -2.371 -10.566 1.00 0.00 O +HETATM 63 HO3' CN B 1 -9.409 -2.052 -10.980 1.00 0.00 H +TER 64 CN B 1 +HETATM 65 HO5' GN C 1 -3.699 -2.723 -1.755 1.00 0.00 H +HETATM 66 O5' GN C 1 -2.955 -2.544 -1.025 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.872 -3.156 0.229 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.574 -2.715 0.853 1.00 0.00 H +HETATM 69 H5'' GN C 1 -1.872 -3.147 0.653 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.217 -4.615 0.115 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.763 -5.003 -0.790 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.730 -5.322 1.248 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.860 -6.009 1.813 1.00 0.00 C +HETATM 74 H1' GN C 1 -3.979 -6.922 1.221 1.00 0.00 H +HETATM 75 N9 GN C 1 -3.802 -6.345 3.293 1.00 0.00 N +HETATM 76 C8 GN C 1 -3.829 -7.590 3.785 1.00 0.00 C +HETATM 77 H8 GN C 1 -4.029 -8.510 3.190 1.00 0.00 H +HETATM 78 N7 GN C 1 -4.023 -7.640 5.106 1.00 0.00 N +HETATM 79 C5 GN C 1 -3.774 -6.293 5.425 1.00 0.00 C +HETATM 80 C6 GN C 1 -3.703 -5.672 6.709 1.00 0.00 C +HETATM 81 O6 GN C 1 -3.911 -6.184 7.786 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.350 -4.278 6.660 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.218 -3.806 7.507 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.320 -3.596 5.509 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.217 -2.283 5.652 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.153 -1.870 6.505 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.467 -1.825 4.867 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.508 -4.059 4.268 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.601 -5.456 4.321 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.665 -4.912 -0.084 1.00 0.00 C +HETATM 91 H3' GN C 1 -5.150 -4.055 -0.586 1.00 0.00 H +HETATM 92 C2' GN C 1 -5.087 -5.179 1.319 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.025 -4.158 1.853 1.00 0.00 H +HETATM 94 O2' GN C 1 -6.320 -5.764 1.635 1.00 0.00 O +HETATM 95 HO2' GN C 1 -7.222 -5.077 1.259 1.00 0.00 H +HETATM 96 O3' GN C 1 -4.831 -6.090 -0.900 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.406 -6.010 -1.370 1.00 0.00 H +TER 98 GN C 1 +HETATM 99 HO5' UN D 1 -10.776 2.886 3.957 1.00 0.00 H +HETATM 100 O5' UN D 1 -10.639 2.795 3.347 1.00 0.00 O +HETATM 101 C5' UN D 1 -9.337 2.221 3.390 1.00 0.00 C +HETATM 102 H5' UN D 1 -8.604 3.047 3.235 1.00 0.00 H +HETATM 103 H5'' UN D 1 -9.084 1.398 2.693 1.00 0.00 H +HETATM 104 C4' UN D 1 -8.964 1.495 4.688 1.00 0.00 C +HETATM 105 H4' UN D 1 -9.632 0.686 4.879 1.00 0.00 H +HETATM 106 O4' UN D 1 -7.651 0.938 4.606 1.00 0.00 O +HETATM 107 C1' UN D 1 -6.843 1.715 5.498 1.00 0.00 C +HETATM 108 H1' UN D 1 -6.806 1.210 6.409 1.00 0.00 H +HETATM 109 N1 UN D 1 -5.432 1.925 4.926 1.00 0.00 N +HETATM 110 C6 UN D 1 -4.316 1.559 5.671 1.00 0.00 C +HETATM 111 H6 UN D 1 -4.498 1.017 6.725 1.00 0.00 H +HETATM 112 C5 UN D 1 -3.077 1.837 5.268 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.259 1.555 5.845 1.00 0.00 H +HETATM 114 C4 UN D 1 -2.835 2.271 3.897 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.763 2.178 3.354 1.00 0.00 O +HETATM 116 N3 UN D 1 -4.035 2.623 3.226 1.00 0.00 N +HETATM 117 H3 UN D 1 -3.990 2.791 2.315 1.00 0.00 H +HETATM 118 C2 UN D 1 -5.287 2.634 3.693 1.00 0.00 C +HETATM 119 O2 UN D 1 -6.181 2.923 2.945 1.00 0.00 O +HETATM 120 C3' UN D 1 -9.005 2.567 5.832 1.00 0.00 C +HETATM 121 H3' UN D 1 -9.635 3.416 5.536 1.00 0.00 H +HETATM 122 C2' UN D 1 -7.618 3.029 5.820 1.00 0.00 C +HETATM 123 H2' UN D 1 -7.495 3.790 5.004 1.00 0.00 H +HETATM 124 O2' UN D 1 -7.226 3.596 7.090 1.00 0.00 O +HETATM 125 HO2' UN D 1 -6.737 4.542 6.724 1.00 0.00 H +HETATM 126 O3' UN D 1 -9.651 1.953 7.002 1.00 0.00 O +HETATM 127 HO3' UN D 1 -9.208 1.217 7.059 1.00 0.00 H +TER 128 UN D 1 +HETATM 129 HOP3 OHE E 1 9.621 9.769 8.061 1.00 0.00 H +HETATM 130 OP3 OHE E 1 10.033 9.379 6.820 1.00 0.00 O +ATOM 131 P A E 2 9.935 10.323 5.610 1.00 0.00 P +ATOM 132 OP1 A E 2 10.807 9.660 4.596 1.00 0.00 O +ATOM 133 OP2 A E 2 10.303 11.621 6.189 1.00 0.00 O +ATOM 134 O5' A E 2 8.310 10.338 5.201 1.00 0.00 O +ATOM 135 C5' A E 2 7.855 9.302 4.309 1.00 0.00 C +ATOM 136 H5' A E 2 7.323 8.400 4.986 1.00 0.00 H +ATOM 137 H5'' A E 2 8.543 9.010 3.576 1.00 0.00 H +ATOM 138 C4' A E 2 6.620 9.760 3.502 1.00 0.00 C +ATOM 139 H4' A E 2 6.945 10.207 2.564 1.00 0.00 H +ATOM 140 O4' A E 2 5.983 8.532 3.008 1.00 0.00 O +ATOM 141 C1' A E 2 4.603 8.520 3.343 1.00 0.00 C +ATOM 142 H1' A E 2 4.071 8.916 2.518 1.00 0.00 H +ATOM 143 N9 A E 2 4.095 7.048 3.600 1.00 0.00 N +ATOM 144 C8 A E 2 4.441 6.202 4.607 1.00 0.00 C +ATOM 145 H8 A E 2 5.187 6.440 5.381 1.00 0.00 H +ATOM 146 N7 A E 2 3.775 5.110 4.754 1.00 0.00 N +ATOM 147 C5 A E 2 2.971 5.150 3.561 1.00 0.00 C +ATOM 148 C6 A E 2 2.086 4.256 2.920 1.00 0.00 C +ATOM 149 N6 A E 2 1.751 3.048 3.425 1.00 0.00 N +ATOM 150 H61 A E 2 1.195 2.393 2.812 1.00 0.00 H +ATOM 151 H62 A E 2 2.352 2.572 4.062 1.00 0.00 H +ATOM 152 N1 A E 2 1.548 4.554 1.758 1.00 0.00 N +ATOM 153 C2 A E 2 1.824 5.687 1.194 1.00 0.00 C +ATOM 154 H2 A E 2 1.168 6.104 0.393 1.00 0.00 H +ATOM 155 N3 A E 2 2.607 6.651 1.637 1.00 0.00 N +ATOM 156 C4 A E 2 3.143 6.318 2.868 1.00 0.00 C +ATOM 157 C3' A E 2 5.575 10.621 4.287 1.00 0.00 C +ATOM 158 H3' A E 2 6.082 11.072 5.237 1.00 0.00 H +ATOM 159 C2' A E 2 4.510 9.481 4.596 1.00 0.00 C +ATOM 160 H2' A E 2 4.953 8.941 5.455 1.00 0.00 H +ATOM 161 O2' A E 2 3.258 9.866 4.990 1.00 0.00 O +ATOM 162 HO2' A E 2 2.760 9.479 4.959 1.00 0.00 H +ATOM 163 O3' A E 2 5.233 11.693 3.353 1.00 0.00 O +ATOM 164 HO3' A E 2 4.709 11.412 2.673 1.00 0.00 H +TER 165 A E 2 +HETATM 166 HOP3 OHE F 1 -2.511 -3.744 9.200 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.290 -3.234 9.827 1.00 0.00 O +ATOM 168 P C F 2 -2.171 -1.751 9.375 1.00 0.00 P +ATOM 169 OP1 C F 2 -2.309 -0.916 10.597 1.00 0.00 O +ATOM 170 OP2 C F 2 -3.119 -1.493 8.310 1.00 0.00 O +ATOM 171 O5' C F 2 -0.687 -1.713 8.844 1.00 0.00 O +ATOM 172 C5' C F 2 -0.437 -2.041 7.472 1.00 0.00 C +ATOM 173 H5' C F 2 -0.923 -1.284 6.985 1.00 0.00 H +ATOM 174 H5'' C F 2 -0.768 -3.040 7.203 1.00 0.00 H +ATOM 175 C4' C F 2 1.002 -1.908 6.973 1.00 0.00 C +ATOM 176 H4' C F 2 1.690 -2.591 7.442 1.00 0.00 H +ATOM 177 O4' C F 2 0.860 -2.167 5.604 1.00 0.00 O +ATOM 178 C1' C F 2 1.719 -1.209 4.909 1.00 0.00 C +ATOM 179 H1' C F 2 2.714 -1.507 5.115 1.00 0.00 H +ATOM 180 N1 C F 2 1.470 -1.227 3.477 1.00 0.00 N +ATOM 181 C6 C F 2 0.506 -0.345 2.967 1.00 0.00 C +ATOM 182 H6 C F 2 0.072 0.428 3.548 1.00 0.00 H +ATOM 183 C5 C F 2 0.082 -0.515 1.658 1.00 0.00 C +ATOM 184 H5 C F 2 -0.633 0.176 1.289 1.00 0.00 H +ATOM 185 C4 C F 2 0.713 -1.551 0.874 1.00 0.00 C +ATOM 186 N4 C F 2 0.312 -1.949 -0.328 1.00 0.00 N +ATOM 187 H41 C F 2 0.943 -2.650 -0.667 1.00 0.00 H +ATOM 188 H42 C F 2 -0.590 -1.690 -0.691 1.00 0.00 H +ATOM 189 N3 C F 2 1.647 -2.359 1.316 1.00 0.00 N +ATOM 190 C2 C F 2 2.021 -2.146 2.636 1.00 0.00 C +ATOM 191 O2 C F 2 2.765 -3.063 3.053 1.00 0.00 O +ATOM 192 C3' C F 2 1.641 -0.493 7.143 1.00 0.00 C +ATOM 193 H3' C F 2 1.108 0.065 7.875 1.00 0.00 H +ATOM 194 C2' C F 2 1.558 0.093 5.679 1.00 0.00 C +ATOM 195 H2' C F 2 0.611 0.488 5.544 1.00 0.00 H +ATOM 196 O2' C F 2 2.561 1.116 5.404 1.00 0.00 O +ATOM 197 HO2' C F 2 3.211 0.831 5.405 1.00 0.00 H +ATOM 198 O3' C F 2 3.012 -0.694 7.569 1.00 0.00 O +ATOM 199 HO3' C F 2 3.575 0.258 7.638 1.00 0.00 H +TER 200 C F 2 +HETATM 201 HOP3 OHE G 1 10.394 -10.787 -1.684 1.00 0.00 H +HETATM 202 OP3 OHE G 1 10.001 -11.673 -1.475 1.00 0.00 O +ATOM 203 P G G 2 9.943 -12.008 0.108 1.00 0.00 P +ATOM 204 OP1 G G 2 10.532 -10.888 0.858 1.00 0.00 O +ATOM 205 OP2 G G 2 10.496 -13.327 0.213 1.00 0.00 O +ATOM 206 O5' G G 2 8.280 -11.931 0.256 1.00 0.00 O +ATOM 207 C5' G G 2 7.626 -10.676 0.259 1.00 0.00 C +ATOM 208 H5' G G 2 7.796 -10.491 -0.823 1.00 0.00 H +ATOM 209 H5'' G G 2 8.065 -9.934 0.874 1.00 0.00 H +ATOM 210 C4' G G 2 6.185 -10.836 0.576 1.00 0.00 C +ATOM 211 H4' G G 2 6.106 -11.035 1.691 1.00 0.00 H +ATOM 212 O4' G G 2 5.498 -9.556 0.393 1.00 0.00 O +ATOM 213 C1' G G 2 4.455 -9.573 -0.533 1.00 0.00 C +ATOM 214 H1' G G 2 3.613 -9.952 -0.051 1.00 0.00 H +ATOM 215 N9 G G 2 4.091 -8.323 -1.189 1.00 0.00 N +ATOM 216 C8 G G 2 4.123 -8.058 -2.484 1.00 0.00 C +ATOM 217 H8 G G 2 4.584 -8.760 -3.116 1.00 0.00 H +ATOM 218 N7 G G 2 3.781 -6.804 -2.743 1.00 0.00 N +ATOM 219 C5 G G 2 3.445 -6.229 -1.468 1.00 0.00 C +ATOM 220 C6 G G 2 2.991 -4.980 -0.985 1.00 0.00 C +ATOM 221 O6 G G 2 2.672 -3.909 -1.563 1.00 0.00 O +ATOM 222 N1 G G 2 2.943 -4.899 0.308 1.00 0.00 N +ATOM 223 H1 G G 2 2.481 -4.013 0.649 1.00 0.00 H +ATOM 224 C2 G G 2 3.202 -5.928 1.159 1.00 0.00 C +ATOM 225 N2 G G 2 3.021 -5.740 2.444 1.00 0.00 N +ATOM 226 H21 G G 2 2.914 -4.738 2.769 1.00 0.00 H +ATOM 227 H22 G G 2 3.171 -6.508 3.101 1.00 0.00 H +ATOM 228 N3 G G 2 3.608 -7.135 0.839 1.00 0.00 N +ATOM 229 C4 G G 2 3.691 -7.195 -0.498 1.00 0.00 C +ATOM 230 C3' G G 2 5.304 -11.782 -0.236 1.00 0.00 C +ATOM 231 H3' G G 2 5.923 -12.624 -0.555 1.00 0.00 H +ATOM 232 C2' G G 2 4.926 -10.826 -1.326 1.00 0.00 C +ATOM 233 H2' G G 2 5.827 -10.699 -1.750 1.00 0.00 H +ATOM 234 O2' G G 2 3.954 -11.243 -2.333 1.00 0.00 O +ATOM 235 HO2' G G 2 3.451 -10.759 -2.368 1.00 0.00 H +ATOM 236 O3' G G 2 4.219 -12.282 0.511 1.00 0.00 O +ATOM 237 HO3' G G 2 3.628 -12.739 -0.009 1.00 0.00 H +TER 238 G G 2 +HETATM 239 HOP3 OHE H 1 8.459 -2.722 -11.875 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.993 -2.647 -11.947 1.00 0.00 O +ATOM 241 P U H 2 9.177 -1.172 -12.375 1.00 0.00 P +ATOM 242 OP1 U H 2 8.401 -1.055 -13.635 1.00 0.00 O +ATOM 243 OP2 U H 2 10.623 -0.916 -12.497 1.00 0.00 O +ATOM 244 O5' U H 2 8.572 -0.215 -11.203 1.00 0.00 O +ATOM 245 C5' U H 2 7.184 0.028 -11.060 1.00 0.00 C +ATOM 246 H5' U H 2 6.713 -0.804 -10.520 1.00 0.00 H +ATOM 247 H5'' U H 2 6.787 0.198 -12.032 1.00 0.00 H +ATOM 248 C4' U H 2 6.821 1.319 -10.292 1.00 0.00 C +ATOM 249 H4' U H 2 5.841 1.572 -10.722 1.00 0.00 H +ATOM 250 O4' U H 2 6.567 1.239 -8.826 1.00 0.00 O +ATOM 251 C1' U H 2 7.181 2.386 -8.222 1.00 0.00 C +ATOM 252 H1' U H 2 6.425 3.227 -8.350 1.00 0.00 H +ATOM 253 N1 U H 2 7.617 2.133 -6.831 1.00 0.00 N +ATOM 254 C6 U H 2 8.317 0.967 -6.506 1.00 0.00 C +ATOM 255 H6 U H 2 8.592 0.280 -7.302 1.00 0.00 H +ATOM 256 C5 U H 2 8.607 0.660 -5.199 1.00 0.00 C +ATOM 257 H5 U H 2 9.068 -0.251 -4.961 1.00 0.00 H +ATOM 258 C4 U H 2 8.089 1.493 -4.097 1.00 0.00 C +ATOM 259 O4 U H 2 8.353 1.273 -2.899 1.00 0.00 O +ATOM 260 N3 U H 2 7.304 2.525 -4.509 1.00 0.00 N +ATOM 261 H3 U H 2 6.757 3.136 -3.839 1.00 0.00 H +ATOM 262 C2 U H 2 6.950 2.845 -5.832 1.00 0.00 C +ATOM 263 O2 U H 2 6.227 3.818 -6.086 1.00 0.00 O +ATOM 264 C3' U H 2 7.842 2.448 -10.562 1.00 0.00 C +ATOM 265 H3' U H 2 8.520 2.137 -11.378 1.00 0.00 H +ATOM 266 C2' U H 2 8.441 2.607 -9.169 1.00 0.00 C +ATOM 267 H2' U H 2 8.989 1.725 -9.023 1.00 0.00 H +ATOM 268 O2' U H 2 9.234 3.717 -8.724 1.00 0.00 O +ATOM 269 HO2' U H 2 8.769 4.557 -8.842 1.00 0.00 H +ATOM 270 O3' U H 2 7.103 3.613 -10.965 1.00 0.00 O +ATOM 271 HO3' U H 2 6.472 3.139 -11.710 1.00 0.00 H +TER 272 U H 2 +ENDMDL +MODEL 3 +HETATM 1 HO5' AN A 1 -1.705 11.434 -5.123 1.00 0.00 H +HETATM 2 O5' AN A 1 -2.508 10.924 -5.301 1.00 0.00 O +HETATM 3 C5' AN A 1 -2.345 9.713 -4.639 1.00 0.00 C +HETATM 4 H5' AN A 1 -1.955 9.943 -3.587 1.00 0.00 H +HETATM 5 H5'' AN A 1 -1.455 9.176 -5.055 1.00 0.00 H +HETATM 6 C4' AN A 1 -3.606 8.828 -4.480 1.00 0.00 C +HETATM 7 H4' AN A 1 -4.348 9.250 -5.190 1.00 0.00 H +HETATM 8 O4' AN A 1 -3.259 7.412 -4.734 1.00 0.00 O +HETATM 9 C1' AN A 1 -3.955 6.537 -3.824 1.00 0.00 C +HETATM 10 H1' AN A 1 -4.578 5.753 -4.349 1.00 0.00 H +HETATM 11 N9 AN A 1 -3.046 6.070 -2.788 1.00 0.00 N +HETATM 12 C8 AN A 1 -1.653 6.428 -2.715 1.00 0.00 C +HETATM 13 H8 AN A 1 -1.209 7.228 -3.308 1.00 0.00 H +HETATM 14 N7 AN A 1 -1.037 5.964 -1.675 1.00 0.00 N +HETATM 15 C5 AN A 1 -2.056 5.118 -1.085 1.00 0.00 C +HETATM 16 C6 AN A 1 -2.082 4.322 0.063 1.00 0.00 C +HETATM 17 N6 AN A 1 -1.093 3.998 0.820 1.00 0.00 N +HETATM 18 H61 AN A 1 -1.185 3.150 1.328 1.00 0.00 H +HETATM 19 H62 AN A 1 -0.203 4.415 0.681 1.00 0.00 H +HETATM 20 N1 AN A 1 -3.195 3.645 0.415 1.00 0.00 N +HETATM 21 C2 AN A 1 -4.276 3.867 -0.293 1.00 0.00 C +HETATM 22 H2 AN A 1 -5.177 3.295 -0.012 1.00 0.00 H +HETATM 23 N3 AN A 1 -4.361 4.627 -1.349 1.00 0.00 N +HETATM 24 C4 AN A 1 -3.246 5.254 -1.678 1.00 0.00 C +HETATM 25 C3' AN A 1 -4.339 8.789 -3.114 1.00 0.00 C +HETATM 26 H3' AN A 1 -3.592 8.581 -2.320 1.00 0.00 H +HETATM 27 C2' AN A 1 -5.007 7.407 -3.177 1.00 0.00 C +HETATM 28 H2' AN A 1 -5.493 7.052 -2.231 1.00 0.00 H +HETATM 29 O2' AN A 1 -6.182 7.478 -4.108 1.00 0.00 O +HETATM 30 HO2' AN A 1 -6.724 7.870 -3.682 1.00 0.00 H +HETATM 31 O3' AN A 1 -5.070 9.958 -2.678 1.00 0.00 O +HETATM 32 HO3' AN A 1 -4.565 10.753 -2.434 1.00 0.00 H +TER 33 AN A 1 +HETATM 34 HO5' CN B 1 -10.645 -1.270 -7.881 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.607 -0.347 -7.714 1.00 0.00 O +HETATM 36 C5' CN B 1 -9.707 0.207 -8.663 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.389 1.229 -8.339 1.00 0.00 H +HETATM 38 H5'' CN B 1 -10.083 0.111 -9.674 1.00 0.00 H +HETATM 39 C4' CN B 1 -8.335 -0.592 -8.746 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.616 0.017 -9.397 1.00 0.00 H +HETATM 41 O4' CN B 1 -7.577 -0.640 -7.495 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.502 -1.540 -7.698 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.559 -0.948 -8.001 1.00 0.00 H +HETATM 44 N1 CN B 1 -6.098 -2.248 -6.428 1.00 0.00 N +HETATM 45 C6 CN B 1 -5.242 -1.574 -5.620 1.00 0.00 C +HETATM 46 H6 CN B 1 -4.971 -0.581 -5.959 1.00 0.00 H +HETATM 47 C5 CN B 1 -4.691 -2.038 -4.459 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.983 -1.409 -3.919 1.00 0.00 H +HETATM 49 C4 CN B 1 -5.082 -3.357 -4.118 1.00 0.00 C +HETATM 50 N4 CN B 1 -4.567 -3.912 -3.029 1.00 0.00 N +HETATM 51 H41 CN B 1 -4.877 -4.814 -2.761 1.00 0.00 H +HETATM 52 H42 CN B 1 -3.942 -3.357 -2.439 1.00 0.00 H +HETATM 53 N3 CN B 1 -5.968 -4.059 -4.813 1.00 0.00 N +HETATM 54 C2 CN B 1 -6.449 -3.538 -5.977 1.00 0.00 C +HETATM 55 O2 CN B 1 -7.061 -4.290 -6.675 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.351 -2.013 -9.212 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.023 -2.562 -8.595 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.883 -2.356 -8.912 1.00 0.00 C +HETATM 59 H2' CN B 1 -6.923 -3.456 -8.783 1.00 0.00 H +HETATM 60 O2' CN B 1 -5.907 -2.076 -9.907 1.00 0.00 O +HETATM 61 HO2' CN B 1 -5.034 -2.124 -9.449 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.779 -2.136 -10.579 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.631 -3.445 -10.598 1.00 0.00 H +TER 64 CN B 1 +HETATM 65 HO5' GN C 1 -3.625 -2.249 -0.976 1.00 0.00 H +HETATM 66 O5' GN C 1 -2.700 -2.818 -0.943 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.522 -3.538 0.232 1.00 0.00 C +HETATM 68 H5' GN C 1 -2.970 -2.882 1.064 1.00 0.00 H +HETATM 69 H5'' GN C 1 -1.538 -3.578 0.606 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.165 -4.926 0.217 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.698 -5.294 -0.704 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.729 -5.760 1.316 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.884 -6.302 1.947 1.00 0.00 C +HETATM 74 H1' GN C 1 -4.156 -7.171 1.371 1.00 0.00 H +HETATM 75 N9 GN C 1 -3.819 -6.582 3.345 1.00 0.00 N +HETATM 76 C8 GN C 1 -4.013 -7.821 3.874 1.00 0.00 C +HETATM 77 H8 GN C 1 -4.123 -8.725 3.232 1.00 0.00 H +HETATM 78 N7 GN C 1 -3.976 -7.801 5.156 1.00 0.00 N +HETATM 79 C5 GN C 1 -3.760 -6.451 5.496 1.00 0.00 C +HETATM 80 C6 GN C 1 -3.670 -5.807 6.754 1.00 0.00 C +HETATM 81 O6 GN C 1 -3.723 -6.277 7.909 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.583 -4.384 6.639 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.395 -3.885 7.485 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.417 -3.774 5.468 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.323 -2.429 5.463 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.236 -1.890 6.365 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.265 -1.869 4.609 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.244 -4.407 4.295 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.617 -5.718 4.415 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.757 -5.038 0.044 1.00 0.00 C +HETATM 91 H3' GN C 1 -5.248 -4.107 -0.309 1.00 0.00 H +HETATM 92 C2' GN C 1 -5.105 -5.361 1.559 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.088 -4.408 2.091 1.00 0.00 H +HETATM 94 O2' GN C 1 -6.294 -5.988 1.776 1.00 0.00 O +HETATM 95 HO2' GN C 1 -7.013 -5.353 2.083 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.049 -6.089 -0.890 1.00 0.00 O +HETATM 97 HO3' GN C 1 -4.644 -6.705 -0.686 1.00 0.00 H +TER 98 GN C 1 +HETATM 99 HO5' UN D 1 -11.063 1.702 3.394 1.00 0.00 H +HETATM 100 O5' UN D 1 -10.779 2.400 2.973 1.00 0.00 O +HETATM 101 C5' UN D 1 -9.387 2.121 3.033 1.00 0.00 C +HETATM 102 H5' UN D 1 -8.916 3.052 2.517 1.00 0.00 H +HETATM 103 H5'' UN D 1 -9.121 1.284 2.420 1.00 0.00 H +HETATM 104 C4' UN D 1 -8.895 1.877 4.386 1.00 0.00 C +HETATM 105 H4' UN D 1 -9.570 1.042 4.662 1.00 0.00 H +HETATM 106 O4' UN D 1 -7.576 1.490 4.314 1.00 0.00 O +HETATM 107 C1' UN D 1 -6.780 2.030 5.375 1.00 0.00 C +HETATM 108 H1' UN D 1 -6.743 1.473 6.281 1.00 0.00 H +HETATM 109 N1 UN D 1 -5.404 2.130 4.877 1.00 0.00 N +HETATM 110 C6 UN D 1 -4.339 1.416 5.490 1.00 0.00 C +HETATM 111 H6 UN D 1 -4.475 0.941 6.411 1.00 0.00 H +HETATM 112 C5 UN D 1 -3.073 1.308 4.972 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.441 0.693 5.531 1.00 0.00 H +HETATM 114 C4 UN D 1 -2.761 1.949 3.751 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.691 1.819 3.111 1.00 0.00 O +HETATM 116 N3 UN D 1 -3.760 2.768 3.224 1.00 0.00 N +HETATM 117 H3 UN D 1 -3.596 3.263 2.422 1.00 0.00 H +HETATM 118 C2 UN D 1 -5.025 2.865 3.715 1.00 0.00 C +HETATM 119 O2 UN D 1 -5.824 3.689 3.197 1.00 0.00 O +HETATM 120 C3' UN D 1 -9.032 3.013 5.404 1.00 0.00 C +HETATM 121 H3' UN D 1 -9.561 3.810 4.929 1.00 0.00 H +HETATM 122 C2' UN D 1 -7.552 3.342 5.601 1.00 0.00 C +HETATM 123 H2' UN D 1 -7.292 4.128 4.885 1.00 0.00 H +HETATM 124 O2' UN D 1 -7.202 3.728 6.896 1.00 0.00 O +HETATM 125 HO2' UN D 1 -7.560 3.241 7.521 1.00 0.00 H +HETATM 126 O3' UN D 1 -9.771 2.584 6.559 1.00 0.00 O +HETATM 127 HO3' UN D 1 -9.189 2.842 7.224 1.00 0.00 H +TER 128 UN D 1 +HETATM 129 HOP3 OHE E 1 8.762 9.373 7.478 1.00 0.00 H +HETATM 130 OP3 OHE E 1 9.598 9.214 6.759 1.00 0.00 O +ATOM 131 P A E 2 9.992 10.086 5.531 1.00 0.00 P +ATOM 132 OP1 A E 2 10.922 9.336 4.673 1.00 0.00 O +ATOM 133 OP2 A E 2 10.420 11.371 6.035 1.00 0.00 O +ATOM 134 O5' A E 2 8.619 10.337 4.664 1.00 0.00 O +ATOM 135 C5' A E 2 7.863 9.244 4.063 1.00 0.00 C +ATOM 136 H5' A E 2 7.637 8.564 4.830 1.00 0.00 H +ATOM 137 H5'' A E 2 8.530 8.777 3.296 1.00 0.00 H +ATOM 138 C4' A E 2 6.518 9.765 3.520 1.00 0.00 C +ATOM 139 H4' A E 2 6.817 10.392 2.687 1.00 0.00 H +ATOM 140 O4' A E 2 5.736 8.752 2.954 1.00 0.00 O +ATOM 141 C1' A E 2 4.397 8.662 3.575 1.00 0.00 C +ATOM 142 H1' A E 2 3.737 9.371 3.167 1.00 0.00 H +ATOM 143 N9 A E 2 3.880 7.316 3.722 1.00 0.00 N +ATOM 144 C8 A E 2 4.095 6.413 4.779 1.00 0.00 C +ATOM 145 H8 A E 2 4.652 6.669 5.664 1.00 0.00 H +ATOM 146 N7 A E 2 3.543 5.261 4.571 1.00 0.00 N +ATOM 147 C5 A E 2 2.844 5.347 3.396 1.00 0.00 C +ATOM 148 C6 A E 2 2.068 4.439 2.610 1.00 0.00 C +ATOM 149 N6 A E 2 1.842 3.186 2.886 1.00 0.00 N +ATOM 150 H61 A E 2 1.258 2.587 2.296 1.00 0.00 H +ATOM 151 H62 A E 2 2.176 2.732 3.735 1.00 0.00 H +ATOM 152 N1 A E 2 1.566 4.839 1.482 1.00 0.00 N +ATOM 153 C2 A E 2 2.015 6.069 1.041 1.00 0.00 C +ATOM 154 H2 A E 2 1.714 6.301 0.048 1.00 0.00 H +ATOM 155 N3 A E 2 2.741 6.976 1.598 1.00 0.00 N +ATOM 156 C4 A E 2 3.181 6.519 2.799 1.00 0.00 C +ATOM 157 C3' A E 2 5.589 10.491 4.565 1.00 0.00 C +ATOM 158 H3' A E 2 6.096 10.811 5.496 1.00 0.00 H +ATOM 159 C2' A E 2 4.662 9.339 4.918 1.00 0.00 C +ATOM 160 H2' A E 2 5.242 8.558 5.472 1.00 0.00 H +ATOM 161 O2' A E 2 3.467 9.584 5.675 1.00 0.00 O +ATOM 162 HO2' A E 2 3.009 9.168 5.583 1.00 0.00 H +ATOM 163 O3' A E 2 4.875 11.510 3.792 1.00 0.00 O +ATOM 164 HO3' A E 2 4.528 11.132 3.013 1.00 0.00 H +TER 165 A E 2 +HETATM 166 HOP3 OHE F 1 -1.906 -3.138 9.059 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.148 -2.898 9.419 1.00 0.00 O +ATOM 168 P C F 2 -2.126 -1.332 9.115 1.00 0.00 P +ATOM 169 OP1 C F 2 -2.292 -0.779 10.449 1.00 0.00 O +ATOM 170 OP2 C F 2 -3.117 -1.145 8.058 1.00 0.00 O +ATOM 171 O5' C F 2 -0.714 -1.028 8.570 1.00 0.00 O +ATOM 172 C5' C F 2 -0.399 -1.509 7.240 1.00 0.00 C +ATOM 173 H5' C F 2 -0.942 -0.961 6.528 1.00 0.00 H +ATOM 174 H5'' C F 2 -0.743 -2.546 7.239 1.00 0.00 H +ATOM 175 C4' C F 2 1.063 -1.682 6.886 1.00 0.00 C +ATOM 176 H4' C F 2 1.485 -2.292 7.734 1.00 0.00 H +ATOM 177 O4' C F 2 1.248 -2.233 5.608 1.00 0.00 O +ATOM 178 C1' C F 2 1.786 -1.271 4.693 1.00 0.00 C +ATOM 179 H1' C F 2 2.810 -1.435 4.771 1.00 0.00 H +ATOM 180 N1 C F 2 1.382 -1.533 3.294 1.00 0.00 N +ATOM 181 C6 C F 2 0.197 -1.060 2.774 1.00 0.00 C +ATOM 182 H6 C F 2 -0.470 -0.487 3.415 1.00 0.00 H +ATOM 183 C5 C F 2 -0.123 -1.214 1.478 1.00 0.00 C +ATOM 184 H5 C F 2 -1.120 -0.844 1.141 1.00 0.00 H +ATOM 185 C4 C F 2 0.633 -2.165 0.712 1.00 0.00 C +ATOM 186 N4 C F 2 0.358 -2.424 -0.541 1.00 0.00 N +ATOM 187 H41 C F 2 0.875 -3.056 -1.105 1.00 0.00 H +ATOM 188 H42 C F 2 -0.593 -2.106 -0.932 1.00 0.00 H +ATOM 189 N3 C F 2 1.749 -2.611 1.197 1.00 0.00 N +ATOM 190 C2 C F 2 2.089 -2.403 2.471 1.00 0.00 C +ATOM 191 O2 C F 2 3.090 -2.930 2.936 1.00 0.00 O +ATOM 192 C3' C F 2 1.732 -0.280 6.809 1.00 0.00 C +ATOM 193 H3' C F 2 1.187 0.456 7.451 1.00 0.00 H +ATOM 194 C2' C F 2 1.495 0.087 5.285 1.00 0.00 C +ATOM 195 H2' C F 2 0.439 0.394 5.185 1.00 0.00 H +ATOM 196 O2' C F 2 2.350 1.012 4.674 1.00 0.00 O +ATOM 197 HO2' C F 2 2.379 1.458 5.156 1.00 0.00 H +ATOM 198 O3' C F 2 3.152 -0.317 7.203 1.00 0.00 O +ATOM 199 HO3' C F 2 3.621 0.457 6.865 1.00 0.00 H +TER 200 C F 2 +HETATM 201 HOP3 OHE G 1 10.158 -10.920 -1.655 1.00 0.00 H +HETATM 202 OP3 OHE G 1 10.345 -11.854 -1.378 1.00 0.00 O +ATOM 203 P G G 2 9.880 -11.988 0.192 1.00 0.00 P +ATOM 204 OP1 G G 2 10.495 -10.939 1.019 1.00 0.00 O +ATOM 205 OP2 G G 2 10.231 -13.406 0.538 1.00 0.00 O +ATOM 206 O5' G G 2 8.296 -11.874 0.200 1.00 0.00 O +ATOM 207 C5' G G 2 7.677 -10.672 -0.082 1.00 0.00 C +ATOM 208 H5' G G 2 7.879 -10.328 -1.099 1.00 0.00 H +ATOM 209 H5'' G G 2 7.850 -10.030 0.743 1.00 0.00 H +ATOM 210 C4' G G 2 6.088 -10.918 0.052 1.00 0.00 C +ATOM 211 H4' G G 2 5.902 -11.157 1.119 1.00 0.00 H +ATOM 212 O4' G G 2 5.494 -9.676 -0.187 1.00 0.00 O +ATOM 213 C1' G G 2 4.184 -9.894 -0.787 1.00 0.00 C +ATOM 214 H1' G G 2 3.459 -10.312 -0.119 1.00 0.00 H +ATOM 215 N9 G G 2 3.726 -8.558 -1.323 1.00 0.00 N +ATOM 216 C8 G G 2 3.439 -8.262 -2.611 1.00 0.00 C +ATOM 217 H8 G G 2 3.512 -9.075 -3.316 1.00 0.00 H +ATOM 218 N7 G G 2 3.211 -7.052 -2.885 1.00 0.00 N +ATOM 219 C5 G G 2 3.128 -6.465 -1.613 1.00 0.00 C +ATOM 220 C6 G G 2 2.791 -5.120 -1.176 1.00 0.00 C +ATOM 221 O6 G G 2 2.501 -4.078 -1.830 1.00 0.00 O +ATOM 222 N1 G G 2 2.708 -5.017 0.226 1.00 0.00 N +ATOM 223 H1 G G 2 2.441 -4.139 0.695 1.00 0.00 H +ATOM 224 C2 G G 2 2.707 -6.047 1.093 1.00 0.00 C +ATOM 225 N2 G G 2 2.702 -5.770 2.346 1.00 0.00 N +ATOM 226 H21 G G 2 2.747 -4.781 2.620 1.00 0.00 H +ATOM 227 H22 G G 2 2.848 -6.575 2.966 1.00 0.00 H +ATOM 228 N3 G G 2 3.141 -7.284 0.828 1.00 0.00 N +ATOM 229 C4 G G 2 3.347 -7.438 -0.567 1.00 0.00 C +ATOM 230 C3' G G 2 5.296 -11.905 -0.822 1.00 0.00 C +ATOM 231 H3' G G 2 5.977 -12.602 -1.295 1.00 0.00 H +ATOM 232 C2' G G 2 4.599 -10.946 -1.756 1.00 0.00 C +ATOM 233 H2' G G 2 5.362 -10.630 -2.586 1.00 0.00 H +ATOM 234 O2' G G 2 3.537 -11.490 -2.573 1.00 0.00 O +ATOM 235 HO2' G G 2 3.498 -12.040 -2.398 1.00 0.00 H +ATOM 236 O3' G G 2 4.472 -12.757 -0.012 1.00 0.00 O +ATOM 237 HO3' G G 2 4.807 -13.225 0.630 1.00 0.00 H +TER 238 G G 2 +HETATM 239 HOP3 OHE H 1 8.777 -3.203 -11.789 1.00 0.00 H +HETATM 240 OP3 OHE H 1 9.607 -2.772 -11.707 1.00 0.00 O +ATOM 241 P U H 2 10.028 -1.326 -12.171 1.00 0.00 P +ATOM 242 OP1 U H 2 9.485 -1.363 -13.514 1.00 0.00 O +ATOM 243 OP2 U H 2 11.480 -1.232 -12.113 1.00 0.00 O +ATOM 244 O5' U H 2 9.265 -0.161 -11.271 1.00 0.00 O +ATOM 245 C5' U H 2 7.861 0.024 -11.316 1.00 0.00 C +ATOM 246 H5' U H 2 7.343 -0.834 -10.945 1.00 0.00 H +ATOM 247 H5'' U H 2 7.523 0.283 -12.305 1.00 0.00 H +ATOM 248 C4' U H 2 7.339 1.168 -10.358 1.00 0.00 C +ATOM 249 H4' U H 2 6.344 1.350 -10.753 1.00 0.00 H +ATOM 250 O4' U H 2 7.083 0.838 -9.052 1.00 0.00 O +ATOM 251 C1' U H 2 7.409 2.019 -8.306 1.00 0.00 C +ATOM 252 H1' U H 2 6.522 2.680 -8.387 1.00 0.00 H +ATOM 253 N1 U H 2 7.666 1.726 -6.831 1.00 0.00 N +ATOM 254 C6 U H 2 8.543 0.748 -6.437 1.00 0.00 C +ATOM 255 H6 U H 2 9.114 0.183 -7.160 1.00 0.00 H +ATOM 256 C5 U H 2 8.793 0.507 -5.093 1.00 0.00 C +ATOM 257 H5 U H 2 9.540 -0.266 -4.831 1.00 0.00 H +ATOM 258 C4 U H 2 8.122 1.305 -4.096 1.00 0.00 C +ATOM 259 O4 U H 2 8.187 1.111 -2.875 1.00 0.00 O +ATOM 260 N3 U H 2 7.272 2.252 -4.523 1.00 0.00 N +ATOM 261 H3 U H 2 6.570 2.708 -3.906 1.00 0.00 H +ATOM 262 C2 U H 2 6.942 2.395 -5.877 1.00 0.00 C +ATOM 263 O2 U H 2 5.939 3.178 -6.144 1.00 0.00 O +ATOM 264 C3' U H 2 8.142 2.380 -10.496 1.00 0.00 C +ATOM 265 H3' U H 2 8.987 2.174 -11.231 1.00 0.00 H +ATOM 266 C2' U H 2 8.667 2.509 -9.065 1.00 0.00 C +ATOM 267 H2' U H 2 9.400 1.695 -8.995 1.00 0.00 H +ATOM 268 O2' U H 2 9.024 3.766 -8.543 1.00 0.00 O +ATOM 269 HO2' U H 2 8.237 4.317 -8.602 1.00 0.00 H +ATOM 270 O3' U H 2 7.329 3.449 -10.839 1.00 0.00 O +ATOM 271 HO3' U H 2 7.165 3.330 -11.657 1.00 0.00 H +TER 272 U H 2 +ENDMDL +MODEL 4 +HETATM 1 HO5' AN A 1 -1.961 11.307 -5.304 1.00 0.00 H +HETATM 2 O5' AN A 1 -2.354 10.531 -5.783 1.00 0.00 O +HETATM 3 C5' AN A 1 -2.206 9.240 -5.035 1.00 0.00 C +HETATM 4 H5' AN A 1 -1.698 9.284 -4.091 1.00 0.00 H +HETATM 5 H5'' AN A 1 -1.713 8.448 -5.653 1.00 0.00 H +HETATM 6 C4' AN A 1 -3.538 8.447 -4.789 1.00 0.00 C +HETATM 7 H4' AN A 1 -4.356 8.491 -5.504 1.00 0.00 H +HETATM 8 O4' AN A 1 -3.137 7.065 -4.595 1.00 0.00 O +HETATM 9 C1' AN A 1 -3.793 6.426 -3.499 1.00 0.00 C +HETATM 10 H1' AN A 1 -4.345 5.552 -3.859 1.00 0.00 H +HETATM 11 N9 AN A 1 -2.779 5.888 -2.595 1.00 0.00 N +HETATM 12 C8 AN A 1 -1.485 6.159 -2.527 1.00 0.00 C +HETATM 13 H8 AN A 1 -0.973 6.882 -3.105 1.00 0.00 H +HETATM 14 N7 AN A 1 -0.846 5.488 -1.605 1.00 0.00 N +HETATM 15 C5 AN A 1 -1.908 4.777 -1.024 1.00 0.00 C +HETATM 16 C6 AN A 1 -1.981 3.777 0.012 1.00 0.00 C +HETATM 17 N6 AN A 1 -0.969 3.433 0.757 1.00 0.00 N +HETATM 18 H61 AN A 1 -1.207 2.828 1.552 1.00 0.00 H +HETATM 19 H62 AN A 1 -0.142 3.939 0.836 1.00 0.00 H +HETATM 20 N1 AN A 1 -3.157 3.116 0.215 1.00 0.00 N +HETATM 21 C2 AN A 1 -4.184 3.481 -0.530 1.00 0.00 C +HETATM 22 H2 AN A 1 -5.130 2.945 -0.247 1.00 0.00 H +HETATM 23 N3 AN A 1 -4.243 4.367 -1.508 1.00 0.00 N +HETATM 24 C4 AN A 1 -3.060 4.930 -1.740 1.00 0.00 C +HETATM 25 C3' AN A 1 -4.101 8.733 -3.311 1.00 0.00 C +HETATM 26 H3' AN A 1 -3.350 8.998 -2.511 1.00 0.00 H +HETATM 27 C2' AN A 1 -4.853 7.419 -2.971 1.00 0.00 C +HETATM 28 H2' AN A 1 -4.973 7.350 -1.852 1.00 0.00 H +HETATM 29 O2' AN A 1 -6.067 7.025 -3.532 1.00 0.00 O +HETATM 30 HO2' AN A 1 -6.757 7.206 -3.105 1.00 0.00 H +HETATM 31 O3' AN A 1 -5.005 9.801 -3.192 1.00 0.00 O +HETATM 32 HO3' AN A 1 -4.575 10.631 -3.497 1.00 0.00 H +TER 33 AN A 1 +HETATM 34 HO5' CN B 1 -10.541 -1.657 -8.216 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.848 -0.747 -8.054 1.00 0.00 O +HETATM 36 C5' CN B 1 -9.906 0.123 -8.627 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.882 1.092 -8.150 1.00 0.00 H +HETATM 38 H5'' CN B 1 -10.163 0.229 -9.673 1.00 0.00 H +HETATM 39 C4' CN B 1 -8.413 -0.494 -8.547 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.892 0.240 -9.195 1.00 0.00 H +HETATM 41 O4' CN B 1 -7.923 -0.720 -7.233 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.710 -1.425 -7.472 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.886 -0.730 -7.386 1.00 0.00 H +HETATM 44 N1 CN B 1 -6.429 -2.261 -6.236 1.00 0.00 N +HETATM 45 C6 CN B 1 -5.648 -1.671 -5.252 1.00 0.00 C +HETATM 46 H6 CN B 1 -5.222 -0.657 -5.359 1.00 0.00 H +HETATM 47 C5 CN B 1 -5.299 -2.269 -4.114 1.00 0.00 C +HETATM 48 H5 CN B 1 -4.542 -1.815 -3.495 1.00 0.00 H +HETATM 49 C4 CN B 1 -5.818 -3.587 -3.979 1.00 0.00 C +HETATM 50 N4 CN B 1 -5.339 -4.246 -2.973 1.00 0.00 N +HETATM 51 H41 CN B 1 -5.578 -5.173 -2.813 1.00 0.00 H +HETATM 52 H42 CN B 1 -4.503 -3.889 -2.541 1.00 0.00 H +HETATM 53 N3 CN B 1 -6.624 -4.183 -4.872 1.00 0.00 N +HETATM 54 C2 CN B 1 -6.838 -3.556 -6.106 1.00 0.00 C +HETATM 55 O2 CN B 1 -7.420 -4.170 -6.955 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.203 -1.826 -9.274 1.00 0.00 C +HETATM 57 H3' CN B 1 -8.836 -2.532 -8.765 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.708 -2.077 -8.828 1.00 0.00 C +HETATM 59 H2' CN B 1 -6.445 -3.144 -8.728 1.00 0.00 H +HETATM 60 O2' CN B 1 -5.692 -1.464 -9.688 1.00 0.00 O +HETATM 61 HO2' CN B 1 -4.844 -1.904 -9.486 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.433 -1.775 -10.669 1.00 0.00 O +HETATM 63 HO3' CN B 1 -9.403 -1.207 -11.001 1.00 0.00 H +TER 64 CN B 1 +HETATM 65 HO5' GN C 1 -2.449 -3.739 -1.614 1.00 0.00 H +HETATM 66 O5' GN C 1 -3.026 -3.036 -1.118 1.00 0.00 O +HETATM 67 C5' GN C 1 -3.122 -3.603 0.178 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.970 -3.262 0.702 1.00 0.00 H +HETATM 69 H5'' GN C 1 -2.218 -3.317 0.771 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.347 -5.102 0.274 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.816 -5.658 -0.534 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.833 -5.636 1.420 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.836 -6.476 1.926 1.00 0.00 C +HETATM 74 H1' GN C 1 -3.743 -7.420 1.370 1.00 0.00 H +HETATM 75 N9 GN C 1 -3.761 -6.744 3.404 1.00 0.00 N +HETATM 76 C8 GN C 1 -3.772 -7.964 4.027 1.00 0.00 C +HETATM 77 H8 GN C 1 -3.756 -8.871 3.401 1.00 0.00 H +HETATM 78 N7 GN C 1 -3.949 -7.928 5.350 1.00 0.00 N +HETATM 79 C5 GN C 1 -3.918 -6.524 5.592 1.00 0.00 C +HETATM 80 C6 GN C 1 -3.959 -5.815 6.828 1.00 0.00 C +HETATM 81 O6 GN C 1 -4.166 -6.304 7.923 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.841 -4.468 6.648 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.759 -3.946 7.466 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.651 -3.840 5.451 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.633 -2.577 5.549 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.635 -2.146 6.486 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.661 -2.066 4.697 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.648 -4.420 4.276 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.738 -5.811 4.450 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.881 -5.423 0.109 1.00 0.00 C +HETATM 91 H3' GN C 1 -5.581 -4.618 -0.188 1.00 0.00 H +HETATM 92 C2' GN C 1 -5.208 -5.899 1.478 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.597 -5.036 2.071 1.00 0.00 H +HETATM 94 O2' GN C 1 -6.212 -6.914 1.650 1.00 0.00 O +HETATM 95 HO2' GN C 1 -7.028 -6.447 1.441 1.00 0.00 H +HETATM 96 O3' GN C 1 -4.987 -6.385 -0.963 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.297 -6.024 -1.648 1.00 0.00 H +TER 98 GN C 1 +HETATM 99 HO5' UN D 1 -11.201 1.357 2.293 1.00 0.00 H +HETATM 100 O5' UN D 1 -10.669 2.022 2.969 1.00 0.00 O +HETATM 101 C5' UN D 1 -9.269 1.810 3.125 1.00 0.00 C +HETATM 102 H5' UN D 1 -8.750 2.597 2.687 1.00 0.00 H +HETATM 103 H5'' UN D 1 -8.985 0.975 2.590 1.00 0.00 H +HETATM 104 C4' UN D 1 -8.891 1.567 4.694 1.00 0.00 C +HETATM 105 H4' UN D 1 -9.622 0.773 5.004 1.00 0.00 H +HETATM 106 O4' UN D 1 -7.469 1.091 4.701 1.00 0.00 O +HETATM 107 C1' UN D 1 -6.708 2.104 5.335 1.00 0.00 C +HETATM 108 H1' UN D 1 -6.721 1.876 6.353 1.00 0.00 H +HETATM 109 N1 UN D 1 -5.336 2.122 4.825 1.00 0.00 N +HETATM 110 C6 UN D 1 -4.335 1.585 5.615 1.00 0.00 C +HETATM 111 H6 UN D 1 -4.624 1.285 6.573 1.00 0.00 H +HETATM 112 C5 UN D 1 -3.062 1.569 5.184 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.304 1.122 5.796 1.00 0.00 H +HETATM 114 C4 UN D 1 -2.619 1.962 3.826 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.507 1.956 3.352 1.00 0.00 O +HETATM 116 N3 UN D 1 -3.788 2.380 3.102 1.00 0.00 N +HETATM 117 H3 UN D 1 -3.688 2.628 2.167 1.00 0.00 H +HETATM 118 C2 UN D 1 -5.043 2.495 3.545 1.00 0.00 C +HETATM 119 O2 UN D 1 -5.915 2.888 2.729 1.00 0.00 O +HETATM 120 C3' UN D 1 -8.997 2.789 5.598 1.00 0.00 C +HETATM 121 H3' UN D 1 -9.901 3.346 5.328 1.00 0.00 H +HETATM 122 C2' UN D 1 -7.609 3.420 5.395 1.00 0.00 C +HETATM 123 H2' UN D 1 -7.591 3.747 4.283 1.00 0.00 H +HETATM 124 O2' UN D 1 -7.145 4.382 6.288 1.00 0.00 O +HETATM 125 HO2' UN D 1 -7.293 4.006 7.136 1.00 0.00 H +HETATM 126 O3' UN D 1 -9.213 2.406 6.985 1.00 0.00 O +HETATM 127 HO3' UN D 1 -8.343 2.218 7.298 1.00 0.00 H +TER 128 UN D 1 +HETATM 129 HOP3 OHE E 1 9.416 10.813 7.181 1.00 0.00 H +HETATM 130 OP3 OHE E 1 9.755 10.122 7.073 1.00 0.00 O +ATOM 131 P A E 2 10.278 9.933 5.494 1.00 0.00 P +ATOM 132 OP1 A E 2 10.700 8.492 5.260 1.00 0.00 O +ATOM 133 OP2 A E 2 11.161 11.036 4.989 1.00 0.00 O +ATOM 134 O5' A E 2 8.751 10.063 4.917 1.00 0.00 O +ATOM 135 C5' A E 2 7.966 8.925 4.682 1.00 0.00 C +ATOM 136 H5' A E 2 7.932 8.336 5.657 1.00 0.00 H +ATOM 137 H5'' A E 2 8.426 8.256 4.020 1.00 0.00 H +ATOM 138 C4' A E 2 6.580 9.246 4.140 1.00 0.00 C +ATOM 139 H4' A E 2 6.740 9.829 3.219 1.00 0.00 H +ATOM 140 O4' A E 2 5.811 8.059 3.790 1.00 0.00 O +ATOM 141 C1' A E 2 4.486 8.149 4.253 1.00 0.00 C +ATOM 142 H1' A E 2 4.020 8.899 3.537 1.00 0.00 H +ATOM 143 N9 A E 2 3.701 6.872 4.153 1.00 0.00 N +ATOM 144 C8 A E 2 3.616 6.010 5.215 1.00 0.00 C +ATOM 145 H8 A E 2 4.061 6.202 6.202 1.00 0.00 H +ATOM 146 N7 A E 2 2.981 4.894 4.928 1.00 0.00 N +ATOM 147 C5 A E 2 2.597 5.039 3.568 1.00 0.00 C +ATOM 148 C6 A E 2 1.885 4.196 2.704 1.00 0.00 C +ATOM 149 N6 A E 2 1.550 2.961 2.904 1.00 0.00 N +ATOM 150 H61 A E 2 1.052 2.427 2.197 1.00 0.00 H +ATOM 151 H62 A E 2 1.894 2.525 3.712 1.00 0.00 H +ATOM 152 N1 A E 2 1.710 4.660 1.467 1.00 0.00 N +ATOM 153 C2 A E 2 2.130 5.862 1.190 1.00 0.00 C +ATOM 154 H2 A E 2 1.868 6.160 0.143 1.00 0.00 H +ATOM 155 N3 A E 2 2.869 6.790 1.840 1.00 0.00 N +ATOM 156 C4 A E 2 3.040 6.263 3.084 1.00 0.00 C +ATOM 157 C3' A E 2 5.603 9.956 5.143 1.00 0.00 C +ATOM 158 H3' A E 2 6.066 10.461 5.975 1.00 0.00 H +ATOM 159 C2' A E 2 4.614 8.847 5.573 1.00 0.00 C +ATOM 160 H2' A E 2 5.023 8.135 6.269 1.00 0.00 H +ATOM 161 O2' A E 2 3.384 9.251 6.229 1.00 0.00 O +ATOM 162 HO2' A E 2 2.908 9.533 5.580 1.00 0.00 H +ATOM 163 O3' A E 2 4.929 11.012 4.390 1.00 0.00 O +ATOM 164 HO3' A E 2 4.556 10.529 3.646 1.00 0.00 H +TER 165 A E 2 +HETATM 166 HOP3 OHE F 1 -1.771 -3.561 9.563 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.372 -3.426 9.325 1.00 0.00 O +ATOM 168 P C F 2 -2.380 -1.870 9.079 1.00 0.00 P +ATOM 169 OP1 C F 2 -2.512 -1.239 10.360 1.00 0.00 O +ATOM 170 OP2 C F 2 -3.438 -1.607 8.113 1.00 0.00 O +ATOM 171 O5' C F 2 -1.008 -1.553 8.336 1.00 0.00 O +ATOM 172 C5' C F 2 -0.796 -1.849 6.999 1.00 0.00 C +ATOM 173 H5' C F 2 -1.352 -1.182 6.378 1.00 0.00 H +ATOM 174 H5'' C F 2 -1.316 -2.764 6.748 1.00 0.00 H +ATOM 175 C4' C F 2 0.677 -1.964 6.484 1.00 0.00 C +ATOM 176 H4' C F 2 1.209 -2.838 6.990 1.00 0.00 H +ATOM 177 O4' C F 2 0.651 -2.209 5.100 1.00 0.00 O +ATOM 178 C1' C F 2 1.622 -1.401 4.394 1.00 0.00 C +ATOM 179 H1' C F 2 2.618 -1.696 4.628 1.00 0.00 H +ATOM 180 N1 C F 2 1.263 -1.409 2.925 1.00 0.00 N +ATOM 181 C6 C F 2 0.298 -0.649 2.305 1.00 0.00 C +ATOM 182 H6 C F 2 0.009 0.245 2.825 1.00 0.00 H +ATOM 183 C5 C F 2 -0.187 -0.991 1.092 1.00 0.00 C +ATOM 184 H5 C F 2 -0.903 -0.400 0.569 1.00 0.00 H +ATOM 185 C4 C F 2 0.419 -2.195 0.556 1.00 0.00 C +ATOM 186 N4 C F 2 -0.097 -2.559 -0.603 1.00 0.00 N +ATOM 187 H41 C F 2 0.515 -3.148 -1.174 1.00 0.00 H +ATOM 188 H42 C F 2 -1.070 -2.361 -0.820 1.00 0.00 H +ATOM 189 N3 C F 2 1.486 -2.786 0.998 1.00 0.00 N +ATOM 190 C2 C F 2 1.996 -2.336 2.192 1.00 0.00 C +ATOM 191 O2 C F 2 3.077 -2.752 2.607 1.00 0.00 O +ATOM 192 C3' C F 2 1.571 -0.663 6.597 1.00 0.00 C +ATOM 193 H3' C F 2 1.064 0.177 7.243 1.00 0.00 H +ATOM 194 C2' C F 2 1.480 -0.083 5.145 1.00 0.00 C +ATOM 195 H2' C F 2 0.390 0.262 4.983 1.00 0.00 H +ATOM 196 O2' C F 2 2.360 0.977 4.781 1.00 0.00 O +ATOM 197 HO2' C F 2 1.909 1.579 5.009 1.00 0.00 H +ATOM 198 O3' C F 2 2.922 -0.976 7.095 1.00 0.00 O +ATOM 199 HO3' C F 2 3.407 -0.217 7.339 1.00 0.00 H +TER 200 C F 2 +HETATM 201 HOP3 OHE G 1 9.137 -14.297 -0.759 1.00 0.00 H +HETATM 202 OP3 OHE G 1 9.780 -13.596 -0.740 1.00 0.00 O +ATOM 203 P G G 2 9.791 -12.959 0.713 1.00 0.00 P +ATOM 204 OP1 G G 2 10.756 -11.853 0.733 1.00 0.00 O +ATOM 205 OP2 G G 2 10.136 -14.069 1.620 1.00 0.00 O +ATOM 206 O5' G G 2 8.219 -12.505 0.859 1.00 0.00 O +ATOM 207 C5' G G 2 7.599 -11.332 0.205 1.00 0.00 C +ATOM 208 H5' G G 2 7.710 -11.308 -0.876 1.00 0.00 H +ATOM 209 H5'' G G 2 8.153 -10.443 0.439 1.00 0.00 H +ATOM 210 C4' G G 2 6.118 -11.197 0.710 1.00 0.00 C +ATOM 211 H4' G G 2 6.087 -11.374 1.769 1.00 0.00 H +ATOM 212 O4' G G 2 5.634 -9.867 0.378 1.00 0.00 O +ATOM 213 C1' G G 2 4.400 -10.026 -0.308 1.00 0.00 C +ATOM 214 H1' G G 2 3.652 -10.207 0.404 1.00 0.00 H +ATOM 215 N9 G G 2 3.986 -8.816 -1.161 1.00 0.00 N +ATOM 216 C8 G G 2 3.880 -8.698 -2.518 1.00 0.00 C +ATOM 217 H8 G G 2 3.906 -9.547 -3.201 1.00 0.00 H +ATOM 218 N7 G G 2 3.352 -7.556 -2.977 1.00 0.00 N +ATOM 219 C5 G G 2 3.211 -6.851 -1.842 1.00 0.00 C +ATOM 220 C6 G G 2 2.669 -5.568 -1.546 1.00 0.00 C +ATOM 221 O6 G G 2 2.139 -4.752 -2.312 1.00 0.00 O +ATOM 222 N1 G G 2 2.698 -5.225 -0.211 1.00 0.00 N +ATOM 223 H1 G G 2 2.395 -4.323 0.066 1.00 0.00 H +ATOM 224 C2 G G 2 3.095 -6.074 0.746 1.00 0.00 C +ATOM 225 N2 G G 2 3.342 -5.521 1.904 1.00 0.00 N +ATOM 226 H21 G G 2 3.181 -4.520 2.053 1.00 0.00 H +ATOM 227 H22 G G 2 3.854 -6.027 2.583 1.00 0.00 H +ATOM 228 N3 G G 2 3.559 -7.313 0.560 1.00 0.00 N +ATOM 229 C4 G G 2 3.571 -7.629 -0.741 1.00 0.00 C +ATOM 230 C3' G G 2 5.242 -12.174 -0.065 1.00 0.00 C +ATOM 231 H3' G G 2 5.742 -13.022 -0.529 1.00 0.00 H +ATOM 232 C2' G G 2 4.614 -11.308 -1.146 1.00 0.00 C +ATOM 233 H2' G G 2 5.386 -10.995 -1.938 1.00 0.00 H +ATOM 234 O2' G G 2 3.422 -11.722 -1.793 1.00 0.00 O +ATOM 235 HO2' G G 2 2.834 -11.048 -1.735 1.00 0.00 H +ATOM 236 O3' G G 2 4.363 -12.703 1.009 1.00 0.00 O +ATOM 237 HO3' G G 2 3.725 -13.202 0.632 1.00 0.00 H +TER 238 G G 2 +HETATM 239 HOP3 OHE H 1 9.096 -2.452 -12.297 1.00 0.00 H +HETATM 240 OP3 OHE H 1 10.232 -2.548 -11.879 1.00 0.00 O +ATOM 241 P U H 2 10.761 -1.023 -12.196 1.00 0.00 P +ATOM 242 OP1 U H 2 10.507 -0.637 -13.567 1.00 0.00 O +ATOM 243 OP2 U H 2 12.177 -1.032 -11.666 1.00 0.00 O +ATOM 244 O5' U H 2 9.835 -0.242 -11.109 1.00 0.00 O +ATOM 245 C5' U H 2 8.445 -0.283 -11.298 1.00 0.00 C +ATOM 246 H5' U H 2 8.073 -1.324 -11.069 1.00 0.00 H +ATOM 247 H5'' U H 2 8.113 -0.110 -12.345 1.00 0.00 H +ATOM 248 C4' U H 2 7.570 0.687 -10.435 1.00 0.00 C +ATOM 249 H4' U H 2 6.585 0.603 -10.869 1.00 0.00 H +ATOM 250 O4' U H 2 7.373 0.416 -9.091 1.00 0.00 O +ATOM 251 C1' U H 2 7.314 1.689 -8.424 1.00 0.00 C +ATOM 252 H1' U H 2 6.389 2.225 -8.687 1.00 0.00 H +ATOM 253 N1 U H 2 7.507 1.524 -6.997 1.00 0.00 N +ATOM 254 C6 U H 2 8.404 0.652 -6.531 1.00 0.00 C +ATOM 255 H6 U H 2 8.880 -0.062 -7.134 1.00 0.00 H +ATOM 256 C5 U H 2 8.773 0.715 -5.219 1.00 0.00 C +ATOM 257 H5 U H 2 9.474 -0.018 -4.878 1.00 0.00 H +ATOM 258 C4 U H 2 8.061 1.458 -4.202 1.00 0.00 C +ATOM 259 O4 U H 2 8.227 1.457 -2.949 1.00 0.00 O +ATOM 260 N3 U H 2 7.079 2.276 -4.758 1.00 0.00 N +ATOM 261 H3 U H 2 6.597 2.859 -4.106 1.00 0.00 H +ATOM 262 C2 U H 2 6.801 2.359 -6.120 1.00 0.00 C +ATOM 263 O2 U H 2 5.930 3.160 -6.548 1.00 0.00 O +ATOM 264 C3' U H 2 7.996 2.141 -10.668 1.00 0.00 C +ATOM 265 H3' U H 2 8.838 2.155 -11.425 1.00 0.00 H +ATOM 266 C2' U H 2 8.409 2.397 -9.164 1.00 0.00 C +ATOM 267 H2' U H 2 9.394 1.902 -8.989 1.00 0.00 H +ATOM 268 O2' U H 2 8.591 3.859 -8.973 1.00 0.00 O +ATOM 269 HO2' U H 2 8.931 3.994 -8.119 1.00 0.00 H +ATOM 270 O3' U H 2 6.966 2.902 -11.192 1.00 0.00 O +ATOM 271 HO3' U H 2 6.821 2.498 -11.970 1.00 0.00 H +TER 272 U H 2 +ENDMDL +MODEL 5 +HETATM 1 HO5' AN A 1 -1.686 9.426 -7.246 1.00 0.00 H +HETATM 2 O5' AN A 1 -1.305 9.780 -6.202 1.00 0.00 O +HETATM 3 C5' AN A 1 -1.304 8.626 -5.265 1.00 0.00 C +HETATM 4 H5' AN A 1 -0.962 8.872 -4.301 1.00 0.00 H +HETATM 5 H5'' AN A 1 -0.638 7.855 -5.723 1.00 0.00 H +HETATM 6 C4' AN A 1 -2.730 8.072 -5.085 1.00 0.00 C +HETATM 7 H4' AN A 1 -3.399 8.389 -5.920 1.00 0.00 H +HETATM 8 O4' AN A 1 -2.741 6.573 -5.056 1.00 0.00 O +HETATM 9 C1' AN A 1 -3.466 6.155 -3.880 1.00 0.00 C +HETATM 10 H1' AN A 1 -4.185 5.347 -4.146 1.00 0.00 H +HETATM 11 N9 AN A 1 -2.483 5.589 -2.891 1.00 0.00 N +HETATM 12 C8 AN A 1 -1.132 5.744 -2.761 1.00 0.00 C +HETATM 13 H8 AN A 1 -0.490 6.247 -3.436 1.00 0.00 H +HETATM 14 N7 AN A 1 -0.608 5.120 -1.739 1.00 0.00 N +HETATM 15 C5 AN A 1 -1.708 4.541 -1.116 1.00 0.00 C +HETATM 16 C6 AN A 1 -1.893 3.748 0.081 1.00 0.00 C +HETATM 17 N6 AN A 1 -0.935 3.395 0.914 1.00 0.00 N +HETATM 18 H61 AN A 1 -1.185 2.836 1.687 1.00 0.00 H +HETATM 19 H62 AN A 1 0.020 3.691 0.770 1.00 0.00 H +HETATM 20 N1 AN A 1 -3.129 3.264 0.396 1.00 0.00 N +HETATM 21 C2 AN A 1 -4.081 3.553 -0.456 1.00 0.00 C +HETATM 22 H2 AN A 1 -5.035 3.226 -0.116 1.00 0.00 H +HETATM 23 N3 AN A 1 -4.113 4.263 -1.537 1.00 0.00 N +HETATM 24 C4 AN A 1 -2.897 4.790 -1.841 1.00 0.00 C +HETATM 25 C3' AN A 1 -3.220 8.513 -3.644 1.00 0.00 C +HETATM 26 H3' AN A 1 -2.403 8.427 -2.969 1.00 0.00 H +HETATM 27 C2' AN A 1 -4.228 7.333 -3.288 1.00 0.00 C +HETATM 28 H2' AN A 1 -4.332 7.340 -2.199 1.00 0.00 H +HETATM 29 O2' AN A 1 -5.489 7.447 -3.899 1.00 0.00 O +HETATM 30 HO2' AN A 1 -5.448 7.343 -4.435 1.00 0.00 H +HETATM 31 O3' AN A 1 -3.803 9.848 -3.479 1.00 0.00 O +HETATM 32 HO3' AN A 1 -4.819 9.763 -3.689 1.00 0.00 H +TER 33 AN A 1 +HETATM 34 HO5' CN B 1 -10.696 -0.734 -7.666 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.481 -0.722 -8.529 1.00 0.00 O +HETATM 36 C5' CN B 1 -9.340 -0.004 -8.649 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.286 0.825 -7.878 1.00 0.00 H +HETATM 38 H5'' CN B 1 -9.335 0.429 -9.701 1.00 0.00 H +HETATM 39 C4' CN B 1 -8.087 -0.881 -8.495 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.215 -0.292 -8.952 1.00 0.00 H +HETATM 41 O4' CN B 1 -7.738 -1.202 -7.178 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.533 -1.894 -7.315 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.784 -1.126 -7.425 1.00 0.00 H +HETATM 44 N1 CN B 1 -6.102 -2.638 -6.062 1.00 0.00 N +HETATM 45 C6 CN B 1 -5.128 -2.074 -5.251 1.00 0.00 C +HETATM 46 H6 CN B 1 -4.680 -1.112 -5.478 1.00 0.00 H +HETATM 47 C5 CN B 1 -4.665 -2.701 -4.128 1.00 0.00 C +HETATM 48 H5 CN B 1 -4.121 -2.217 -3.390 1.00 0.00 H +HETATM 49 C4 CN B 1 -5.119 -3.983 -3.937 1.00 0.00 C +HETATM 50 N4 CN B 1 -4.767 -4.626 -2.875 1.00 0.00 N +HETATM 51 H41 CN B 1 -5.236 -5.453 -2.540 1.00 0.00 H +HETATM 52 H42 CN B 1 -4.175 -4.153 -2.153 1.00 0.00 H +HETATM 53 N3 CN B 1 -5.968 -4.610 -4.697 1.00 0.00 N +HETATM 54 C2 CN B 1 -6.542 -3.936 -5.714 1.00 0.00 C +HETATM 55 O2 CN B 1 -7.395 -4.543 -6.356 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.001 -2.229 -9.266 1.00 0.00 C +HETATM 57 H3' CN B 1 -8.781 -2.904 -8.781 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.679 -2.512 -8.748 1.00 0.00 C +HETATM 59 H2' CN B 1 -6.595 -3.603 -8.661 1.00 0.00 H +HETATM 60 O2' CN B 1 -5.562 -1.906 -9.449 1.00 0.00 O +HETATM 61 HO2' CN B 1 -4.800 -1.938 -8.903 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.103 -2.218 -10.658 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.762 -1.788 -11.716 1.00 0.00 H +TER 64 CN B 1 +HETATM 65 HO5' GN C 1 -2.915 -1.997 -0.705 1.00 0.00 H +HETATM 66 O5' GN C 1 -3.445 -3.170 -0.855 1.00 0.00 O +HETATM 67 C5' GN C 1 -3.246 -3.879 0.332 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.942 -3.457 1.091 1.00 0.00 H +HETATM 69 H5'' GN C 1 -2.162 -3.706 0.640 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.506 -5.379 0.179 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.945 -5.813 -0.565 1.00 0.00 H +HETATM 72 O4' GN C 1 -3.080 -5.994 1.364 1.00 0.00 O +HETATM 73 C1' GN C 1 -4.105 -6.836 1.830 1.00 0.00 C +HETATM 74 H1' GN C 1 -4.115 -7.778 1.267 1.00 0.00 H +HETATM 75 N9 GN C 1 -3.998 -7.113 3.264 1.00 0.00 N +HETATM 76 C8 GN C 1 -4.024 -8.263 3.978 1.00 0.00 C +HETATM 77 H8 GN C 1 -3.984 -9.229 3.563 1.00 0.00 H +HETATM 78 N7 GN C 1 -4.020 -8.150 5.294 1.00 0.00 N +HETATM 79 C5 GN C 1 -3.975 -6.775 5.466 1.00 0.00 C +HETATM 80 C6 GN C 1 -4.099 -5.989 6.627 1.00 0.00 C +HETATM 81 O6 GN C 1 -4.186 -6.328 7.820 1.00 0.00 O +HETATM 82 N1 GN C 1 -4.071 -4.616 6.375 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.998 -4.004 7.199 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.987 -4.076 5.110 1.00 0.00 C +HETATM 85 N2 GN C 1 -4.099 -2.775 4.968 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.896 -2.165 5.789 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.978 -2.402 4.045 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.865 -4.827 3.991 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.882 -6.146 4.236 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.974 -5.751 0.010 1.00 0.00 C +HETATM 91 H3' GN C 1 -5.587 -4.937 -0.390 1.00 0.00 H +HETATM 92 C2' GN C 1 -5.452 -6.215 1.402 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.557 -5.394 2.156 1.00 0.00 H +HETATM 94 O2' GN C 1 -6.495 -7.101 1.505 1.00 0.00 O +HETATM 95 HO2' GN C 1 -7.419 -6.501 1.630 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.045 -6.853 -0.939 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.011 -7.318 -0.635 1.00 0.00 H +TER 98 GN C 1 +HETATM 99 HO5' UN D 1 -10.991 0.433 4.683 1.00 0.00 H +HETATM 100 O5' UN D 1 -11.062 1.418 3.937 1.00 0.00 O +HETATM 101 C5' UN D 1 -9.621 1.078 3.943 1.00 0.00 C +HETATM 102 H5' UN D 1 -9.189 1.688 3.084 1.00 0.00 H +HETATM 103 H5'' UN D 1 -9.607 -0.019 3.750 1.00 0.00 H +HETATM 104 C4' UN D 1 -8.844 1.341 5.282 1.00 0.00 C +HETATM 105 H4' UN D 1 -9.447 0.830 6.098 1.00 0.00 H +HETATM 106 O4' UN D 1 -7.570 0.789 5.099 1.00 0.00 O +HETATM 107 C1' UN D 1 -6.534 1.777 5.526 1.00 0.00 C +HETATM 108 H1' UN D 1 -6.480 1.687 6.600 1.00 0.00 H +HETATM 109 N1 UN D 1 -5.204 1.704 4.785 1.00 0.00 N +HETATM 110 C6 UN D 1 -4.184 1.164 5.489 1.00 0.00 C +HETATM 111 H6 UN D 1 -4.351 0.684 6.436 1.00 0.00 H +HETATM 112 C5 UN D 1 -2.918 1.044 4.954 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.121 0.656 5.586 1.00 0.00 H +HETATM 114 C4 UN D 1 -2.622 1.390 3.614 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.554 1.297 3.047 1.00 0.00 O +HETATM 116 N3 UN D 1 -3.643 2.064 3.019 1.00 0.00 N +HETATM 117 H3 UN D 1 -3.518 2.244 2.030 1.00 0.00 H +HETATM 118 C2 UN D 1 -4.957 2.038 3.428 1.00 0.00 C +HETATM 119 O2 UN D 1 -5.821 2.513 2.657 1.00 0.00 O +HETATM 120 C3' UN D 1 -8.752 2.798 5.824 1.00 0.00 C +HETATM 121 H3' UN D 1 -9.479 3.432 5.304 1.00 0.00 H +HETATM 122 C2' UN D 1 -7.344 3.077 5.356 1.00 0.00 C +HETATM 123 H2' UN D 1 -7.335 3.266 4.332 1.00 0.00 H +HETATM 124 O2' UN D 1 -6.698 4.084 6.038 1.00 0.00 O +HETATM 125 HO2' UN D 1 -6.355 3.805 6.845 1.00 0.00 H +HETATM 126 O3' UN D 1 -8.900 2.630 7.238 1.00 0.00 O +HETATM 127 HO3' UN D 1 -9.731 3.011 7.475 1.00 0.00 H +TER 128 UN D 1 +HETATM 129 HOP3 OHE E 1 9.906 9.406 6.684 1.00 0.00 H +HETATM 130 OP3 OHE E 1 9.975 9.891 6.687 1.00 0.00 O +ATOM 131 P A E 2 9.935 10.275 5.107 1.00 0.00 P +ATOM 132 OP1 A E 2 10.690 9.228 4.434 1.00 0.00 O +ATOM 133 OP2 A E 2 10.557 11.595 5.125 1.00 0.00 O +ATOM 134 O5' A E 2 8.433 10.349 4.659 1.00 0.00 O +ATOM 135 C5' A E 2 7.583 9.142 4.588 1.00 0.00 C +ATOM 136 H5' A E 2 7.637 8.616 5.530 1.00 0.00 H +ATOM 137 H5'' A E 2 7.886 8.417 3.841 1.00 0.00 H +ATOM 138 C4' A E 2 6.136 9.333 4.151 1.00 0.00 C +ATOM 139 H4' A E 2 6.188 9.953 3.265 1.00 0.00 H +ATOM 140 O4' A E 2 5.606 8.059 3.907 1.00 0.00 O +ATOM 141 C1' A E 2 4.364 8.126 4.522 1.00 0.00 C +ATOM 142 H1' A E 2 3.689 8.717 3.895 1.00 0.00 H +ATOM 143 N9 A E 2 3.595 6.848 4.419 1.00 0.00 N +ATOM 144 C8 A E 2 3.368 6.094 5.508 1.00 0.00 C +ATOM 145 H8 A E 2 3.844 6.326 6.387 1.00 0.00 H +ATOM 146 N7 A E 2 2.855 4.966 5.163 1.00 0.00 N +ATOM 147 C5 A E 2 2.656 5.031 3.784 1.00 0.00 C +ATOM 148 C6 A E 2 2.088 4.232 2.770 1.00 0.00 C +ATOM 149 N6 A E 2 1.620 3.010 2.856 1.00 0.00 N +ATOM 150 H61 A E 2 1.134 2.525 2.086 1.00 0.00 H +ATOM 151 H62 A E 2 1.801 2.507 3.710 1.00 0.00 H +ATOM 152 N1 A E 2 1.943 4.629 1.534 1.00 0.00 N +ATOM 153 C2 A E 2 2.441 5.834 1.195 1.00 0.00 C +ATOM 154 H2 A E 2 2.224 6.132 0.166 1.00 0.00 H +ATOM 155 N3 A E 2 3.081 6.640 1.972 1.00 0.00 N +ATOM 156 C4 A E 2 3.102 6.251 3.279 1.00 0.00 C +ATOM 157 C3' A E 2 5.319 9.987 5.258 1.00 0.00 C +ATOM 158 H3' A E 2 5.914 10.411 6.033 1.00 0.00 H +ATOM 159 C2' A E 2 4.546 8.773 5.876 1.00 0.00 C +ATOM 160 H2' A E 2 5.260 8.195 6.416 1.00 0.00 H +ATOM 161 O2' A E 2 3.306 9.017 6.601 1.00 0.00 O +ATOM 162 HO2' A E 2 2.746 8.560 6.350 1.00 0.00 H +ATOM 163 O3' A E 2 4.454 10.987 4.711 1.00 0.00 O +ATOM 164 HO3' A E 2 3.904 10.604 4.267 1.00 0.00 H +TER 165 A E 2 +HETATM 166 HOP3 OHE F 1 -2.886 -3.665 9.602 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.445 -3.020 9.544 1.00 0.00 O +ATOM 168 P C F 2 -2.713 -1.692 8.626 1.00 0.00 P +ATOM 169 OP1 C F 2 -3.024 -0.658 9.604 1.00 0.00 O +ATOM 170 OP2 C F 2 -3.683 -2.046 7.564 1.00 0.00 O +ATOM 171 O5' C F 2 -1.315 -1.335 7.920 1.00 0.00 O +ATOM 172 C5' C F 2 -0.971 -1.929 6.641 1.00 0.00 C +ATOM 173 H5' C F 2 -1.428 -1.304 5.774 1.00 0.00 H +ATOM 174 H5'' C F 2 -1.423 -2.911 6.556 1.00 0.00 H +ATOM 175 C4' C F 2 0.578 -2.027 6.488 1.00 0.00 C +ATOM 176 H4' C F 2 0.899 -2.758 7.296 1.00 0.00 H +ATOM 177 O4' C F 2 0.773 -2.584 5.189 1.00 0.00 O +ATOM 178 C1' C F 2 1.452 -1.701 4.301 1.00 0.00 C +ATOM 179 H1' C F 2 2.506 -1.924 4.312 1.00 0.00 H +ATOM 180 N1 C F 2 1.033 -1.807 2.902 1.00 0.00 N +ATOM 181 C6 C F 2 -0.170 -1.319 2.478 1.00 0.00 C +ATOM 182 H6 C F 2 -0.829 -0.891 3.236 1.00 0.00 H +ATOM 183 C5 C F 2 -0.517 -1.418 1.157 1.00 0.00 C +ATOM 184 H5 C F 2 -1.399 -1.058 0.793 1.00 0.00 H +ATOM 185 C4 C F 2 0.363 -2.081 0.262 1.00 0.00 C +ATOM 186 N4 C F 2 -0.106 -2.448 -0.859 1.00 0.00 N +ATOM 187 H41 C F 2 0.546 -2.775 -1.563 1.00 0.00 H +ATOM 188 H42 C F 2 -1.109 -2.491 -0.905 1.00 0.00 H +ATOM 189 N3 C F 2 1.596 -2.448 0.629 1.00 0.00 N +ATOM 190 C2 C F 2 1.925 -2.300 1.954 1.00 0.00 C +ATOM 191 O2 C F 2 3.044 -2.788 2.218 1.00 0.00 O +ATOM 192 C3' C F 2 1.486 -0.811 6.494 1.00 0.00 C +ATOM 193 H3' C F 2 1.172 0.005 7.270 1.00 0.00 H +ATOM 194 C2' C F 2 1.482 -0.333 4.977 1.00 0.00 C +ATOM 195 H2' C F 2 0.504 0.180 4.760 1.00 0.00 H +ATOM 196 O2' C F 2 2.573 0.441 4.499 1.00 0.00 O +ATOM 197 HO2' C F 2 2.267 0.738 3.972 1.00 0.00 H +ATOM 198 O3' C F 2 2.791 -1.282 6.908 1.00 0.00 O +ATOM 199 HO3' C F 2 3.226 -0.482 7.089 1.00 0.00 H +TER 200 C F 2 +HETATM 201 HOP3 OHE G 1 8.837 -14.772 -0.584 1.00 0.00 H +HETATM 202 OP3 OHE G 1 9.401 -14.187 -0.819 1.00 0.00 O +ATOM 203 P G G 2 9.707 -13.462 0.613 1.00 0.00 P +ATOM 204 OP1 G G 2 10.737 -12.409 0.328 1.00 0.00 O +ATOM 205 OP2 G G 2 9.945 -14.508 1.642 1.00 0.00 O +ATOM 206 O5' G G 2 8.310 -12.744 1.008 1.00 0.00 O +ATOM 207 C5' G G 2 7.903 -11.478 0.527 1.00 0.00 C +ATOM 208 H5' G G 2 8.011 -11.429 -0.560 1.00 0.00 H +ATOM 209 H5'' G G 2 8.524 -10.604 0.909 1.00 0.00 H +ATOM 210 C4' G G 2 6.507 -11.121 0.896 1.00 0.00 C +ATOM 211 H4' G G 2 6.433 -10.897 1.992 1.00 0.00 H +ATOM 212 O4' G G 2 6.020 -9.968 0.215 1.00 0.00 O +ATOM 213 C1' G G 2 4.644 -10.288 -0.017 1.00 0.00 C +ATOM 214 H1' G G 2 4.059 -10.227 0.968 1.00 0.00 H +ATOM 215 N9 G G 2 4.034 -9.168 -0.828 1.00 0.00 N +ATOM 216 C8 G G 2 3.690 -9.220 -2.097 1.00 0.00 C +ATOM 217 H8 G G 2 3.730 -10.194 -2.617 1.00 0.00 H +ATOM 218 N7 G G 2 3.190 -8.139 -2.602 1.00 0.00 N +ATOM 219 C5 G G 2 3.418 -7.224 -1.600 1.00 0.00 C +ATOM 220 C6 G G 2 2.953 -5.838 -1.531 1.00 0.00 C +ATOM 221 O6 G G 2 2.319 -5.186 -2.338 1.00 0.00 O +ATOM 222 N1 G G 2 3.078 -5.345 -0.237 1.00 0.00 N +ATOM 223 H1 G G 2 2.765 -4.402 -0.075 1.00 0.00 H +ATOM 224 C2 G G 2 3.532 -5.987 0.828 1.00 0.00 C +ATOM 225 N2 G G 2 3.376 -5.395 2.030 1.00 0.00 N +ATOM 226 H21 G G 2 3.225 -4.413 2.001 1.00 0.00 H +ATOM 227 H22 G G 2 3.564 -5.953 2.888 1.00 0.00 H +ATOM 228 N3 G G 2 3.986 -7.210 0.765 1.00 0.00 N +ATOM 229 C4 G G 2 3.905 -7.808 -0.473 1.00 0.00 C +ATOM 230 C3' G G 2 5.621 -12.291 0.465 1.00 0.00 C +ATOM 231 H3' G G 2 6.055 -13.164 0.015 1.00 0.00 H +ATOM 232 C2' G G 2 4.830 -11.636 -0.678 1.00 0.00 C +ATOM 233 H2' G G 2 5.589 -11.400 -1.469 1.00 0.00 H +ATOM 234 O2' G G 2 3.634 -12.246 -1.130 1.00 0.00 O +ATOM 235 HO2' G G 2 4.021 -13.362 -1.459 1.00 0.00 H +ATOM 236 O3' G G 2 4.765 -12.657 1.592 1.00 0.00 O +ATOM 237 HO3' G G 2 4.266 -13.314 1.252 1.00 0.00 H +TER 238 G G 2 +HETATM 239 HOP3 OHE H 1 10.662 -3.389 -12.989 1.00 0.00 H +HETATM 240 OP3 OHE H 1 10.443 -2.658 -11.893 1.00 0.00 O +ATOM 241 P U H 2 10.835 -1.135 -12.235 1.00 0.00 P +ATOM 242 OP1 U H 2 10.457 -0.721 -13.600 1.00 0.00 O +ATOM 243 OP2 U H 2 12.273 -0.981 -11.839 1.00 0.00 O +ATOM 244 O5' U H 2 9.864 -0.357 -11.147 1.00 0.00 O +ATOM 245 C5' U H 2 8.455 -0.536 -11.278 1.00 0.00 C +ATOM 246 H5' U H 2 8.121 -1.507 -10.815 1.00 0.00 H +ATOM 247 H5'' U H 2 8.279 -0.614 -12.352 1.00 0.00 H +ATOM 248 C4' U H 2 7.669 0.682 -10.623 1.00 0.00 C +ATOM 249 H4' U H 2 6.719 0.656 -11.290 1.00 0.00 H +ATOM 250 O4' U H 2 7.308 0.418 -9.278 1.00 0.00 O +ATOM 251 C1' U H 2 7.345 1.589 -8.623 1.00 0.00 C +ATOM 252 H1' U H 2 6.609 2.299 -8.826 1.00 0.00 H +ATOM 253 N1 U H 2 7.378 1.375 -7.189 1.00 0.00 N +ATOM 254 C6 U H 2 8.475 0.817 -6.548 1.00 0.00 C +ATOM 255 H6 U H 2 9.250 0.271 -7.066 1.00 0.00 H +ATOM 256 C5 U H 2 8.572 0.910 -5.186 1.00 0.00 C +ATOM 257 H5 U H 2 9.421 0.486 -4.720 1.00 0.00 H +ATOM 258 C4 U H 2 7.599 1.631 -4.419 1.00 0.00 C +ATOM 259 O4 U H 2 7.690 1.882 -3.231 1.00 0.00 O +ATOM 260 N3 U H 2 6.530 2.178 -5.110 1.00 0.00 N +ATOM 261 H3 U H 2 5.865 2.802 -4.648 1.00 0.00 H +ATOM 262 C2 U H 2 6.368 1.971 -6.445 1.00 0.00 C +ATOM 263 O2 U H 2 5.282 2.479 -6.835 1.00 0.00 O +ATOM 264 C3' U H 2 8.377 2.034 -10.820 1.00 0.00 C +ATOM 265 H3' U H 2 9.338 2.060 -11.351 1.00 0.00 H +ATOM 266 C2' U H 2 8.590 2.193 -9.359 1.00 0.00 C +ATOM 267 H2' U H 2 9.430 1.496 -9.071 1.00 0.00 H +ATOM 268 O2' U H 2 8.939 3.522 -8.954 1.00 0.00 O +ATOM 269 HO2' U H 2 9.087 3.492 -7.967 1.00 0.00 H +ATOM 270 O3' U H 2 7.346 2.759 -11.556 1.00 0.00 O +ATOM 271 HO3' U H 2 7.335 2.524 -12.263 1.00 0.00 H +TER 272 U H 2 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 5 6 +CONECT 4 3 +CONECT 5 3 +CONECT 6 3 7 8 25 +CONECT 7 6 +CONECT 8 6 9 +CONECT 9 8 10 11 27 +CONECT 10 9 +CONECT 11 9 12 24 +CONECT 12 11 13 14 +CONECT 13 12 +CONECT 14 12 15 +CONECT 15 14 16 24 +CONECT 16 15 17 20 +CONECT 17 16 18 19 +CONECT 18 17 +CONECT 19 17 +CONECT 20 16 21 +CONECT 21 20 22 23 +CONECT 22 21 +CONECT 23 21 24 +CONECT 24 11 15 23 +CONECT 25 6 26 27 31 +CONECT 26 25 +CONECT 27 9 25 28 29 +CONECT 28 27 +CONECT 29 27 30 +CONECT 30 29 +CONECT 31 25 32 +CONECT 32 31 +CONECT 34 35 +CONECT 35 34 36 +CONECT 36 35 37 38 39 +CONECT 37 36 +CONECT 38 36 +CONECT 39 36 40 41 56 +CONECT 40 39 +CONECT 41 39 42 +CONECT 42 41 43 44 58 +CONECT 43 42 +CONECT 44 42 45 54 +CONECT 45 44 46 47 +CONECT 46 45 +CONECT 47 45 48 49 +CONECT 48 47 +CONECT 49 47 50 53 +CONECT 50 49 51 52 +CONECT 51 50 +CONECT 52 50 +CONECT 53 49 54 +CONECT 54 44 53 55 +CONECT 55 54 +CONECT 56 39 57 58 62 +CONECT 57 56 +CONECT 58 42 56 59 60 +CONECT 59 58 +CONECT 60 58 61 +CONECT 61 60 +CONECT 62 56 63 +CONECT 63 62 +CONECT 65 66 +CONECT 66 65 67 +CONECT 67 66 68 69 70 +CONECT 68 67 +CONECT 69 67 +CONECT 70 67 71 72 90 +CONECT 71 70 +CONECT 72 70 73 +CONECT 73 72 74 75 92 +CONECT 74 73 +CONECT 75 73 76 89 +CONECT 76 75 77 78 +CONECT 77 76 +CONECT 78 76 79 +CONECT 79 78 80 89 +CONECT 80 79 81 82 +CONECT 81 80 +CONECT 82 80 83 84 +CONECT 83 82 +CONECT 84 82 85 88 +CONECT 85 84 86 87 +CONECT 86 85 +CONECT 87 85 +CONECT 88 84 89 +CONECT 89 75 79 88 +CONECT 90 70 91 92 96 +CONECT 91 90 +CONECT 92 73 90 93 94 +CONECT 93 92 +CONECT 94 92 95 +CONECT 95 94 +CONECT 96 90 97 +CONECT 97 96 +CONECT 99 100 +CONECT 100 99 101 +CONECT 101 100 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 106 120 +CONECT 105 104 +CONECT 106 104 107 +CONECT 107 106 108 109 122 +CONECT 108 107 +CONECT 109 107 110 118 +CONECT 110 109 111 112 +CONECT 111 110 +CONECT 112 110 113 114 +CONECT 113 112 +CONECT 114 112 115 116 +CONECT 115 114 +CONECT 116 114 117 118 +CONECT 117 116 +CONECT 118 109 116 119 +CONECT 119 118 +CONECT 120 104 121 122 126 +CONECT 121 120 +CONECT 122 107 120 123 124 +CONECT 123 122 +CONECT 124 122 125 +CONECT 125 124 +CONECT 126 120 127 +CONECT 127 126 +CONECT 129 130 +CONECT 130 129 131 +CONECT 131 130 +CONECT 166 167 +CONECT 167 166 168 +CONECT 168 167 +CONECT 201 202 +CONECT 202 201 203 +CONECT 203 202 +CONECT 239 240 +CONECT 240 239 241 +CONECT 241 240 +END diff --git a/amber/test/cases/protein.01/test.0.leap b/amber/test/cases/protein.01/test.0.leap new file mode 100644 index 00000000..9633fb37 --- /dev/null +++ b/amber/test/cases/protein.01/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.1.leap b/amber/test/cases/protein.01/test.1.leap new file mode 100644 index 00000000..25f23eff --- /dev/null +++ b/amber/test/cases/protein.01/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.10.leap b/amber/test/cases/protein.01/test.10.leap new file mode 100644 index 00000000..b27ea976 --- /dev/null +++ b/amber/test/cases/protein.01/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.11.leap b/amber/test/cases/protein.01/test.11.leap new file mode 100644 index 00000000..81d98589 --- /dev/null +++ b/amber/test/cases/protein.01/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.12.leap b/amber/test/cases/protein.01/test.12.leap new file mode 100644 index 00000000..39948476 --- /dev/null +++ b/amber/test/cases/protein.01/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.13.leap b/amber/test/cases/protein.01/test.13.leap new file mode 100644 index 00000000..dee1b855 --- /dev/null +++ b/amber/test/cases/protein.01/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.14.leap b/amber/test/cases/protein.01/test.14.leap new file mode 100644 index 00000000..5e0ea621 --- /dev/null +++ b/amber/test/cases/protein.01/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.15.leap b/amber/test/cases/protein.01/test.15.leap new file mode 100644 index 00000000..a6f9f23c --- /dev/null +++ b/amber/test/cases/protein.01/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.16.leap b/amber/test/cases/protein.01/test.16.leap new file mode 100644 index 00000000..07c41249 --- /dev/null +++ b/amber/test/cases/protein.01/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.17.leap b/amber/test/cases/protein.01/test.17.leap new file mode 100644 index 00000000..ea1ee264 --- /dev/null +++ b/amber/test/cases/protein.01/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.18.leap b/amber/test/cases/protein.01/test.18.leap new file mode 100644 index 00000000..5ac62de4 --- /dev/null +++ b/amber/test/cases/protein.01/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.19.leap b/amber/test/cases/protein.01/test.19.leap new file mode 100644 index 00000000..5b98f8ce --- /dev/null +++ b/amber/test/cases/protein.01/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.2.leap b/amber/test/cases/protein.01/test.2.leap new file mode 100644 index 00000000..83b4162e --- /dev/null +++ b/amber/test/cases/protein.01/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.20.leap b/amber/test/cases/protein.01/test.20.leap new file mode 100644 index 00000000..fbd1f488 --- /dev/null +++ b/amber/test/cases/protein.01/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.21.leap b/amber/test/cases/protein.01/test.21.leap new file mode 100644 index 00000000..9b4e58f7 --- /dev/null +++ b/amber/test/cases/protein.01/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.22.leap b/amber/test/cases/protein.01/test.22.leap new file mode 100644 index 00000000..2ff3ef5c --- /dev/null +++ b/amber/test/cases/protein.01/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.3.leap b/amber/test/cases/protein.01/test.3.leap new file mode 100644 index 00000000..b0003468 --- /dev/null +++ b/amber/test/cases/protein.01/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.4.leap b/amber/test/cases/protein.01/test.4.leap new file mode 100644 index 00000000..67ec6588 --- /dev/null +++ b/amber/test/cases/protein.01/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.5.leap b/amber/test/cases/protein.01/test.5.leap new file mode 100644 index 00000000..9be4b85a --- /dev/null +++ b/amber/test/cases/protein.01/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.6.leap b/amber/test/cases/protein.01/test.6.leap new file mode 100644 index 00000000..88891502 --- /dev/null +++ b/amber/test/cases/protein.01/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.7.leap b/amber/test/cases/protein.01/test.7.leap new file mode 100644 index 00000000..8fbba9bc --- /dev/null +++ b/amber/test/cases/protein.01/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.8.leap b/amber/test/cases/protein.01/test.8.leap new file mode 100644 index 00000000..3ee80294 --- /dev/null +++ b/amber/test/cases/protein.01/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.9.leap b/amber/test/cases/protein.01/test.9.leap new file mode 100644 index 00000000..4d592833 --- /dev/null +++ b/amber/test/cases/protein.01/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NALA ALA ALA ALA CALA } +chain_2 = sequence { NARG ARG ARG ARG CARG } +chain_3 = sequence { NASN ASN ASN ASN CASN } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.01/test.json b/amber/test/cases/protein.01/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.01/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.01/test.pdb b/amber/test/cases/protein.01/test.pdb new file mode 100644 index 00000000..6b5aa481 --- /dev/null +++ b/amber/test/cases/protein.01/test.pdb @@ -0,0 +1,1272 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -2.353 -3.717 9.994 1.00 0.00 N +ATOM 2 H ALA A 1 -1.608 -3.441 10.633 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.255 -4.700 9.842 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.212 -3.620 10.478 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.157 -3.072 8.704 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.132 -3.253 8.348 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.996 -3.860 7.724 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.934 -3.857 8.172 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.889 -3.354 6.782 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.715 -4.963 7.833 1.00 0.00 H +ATOM 11 C ALA A 1 -2.533 -1.596 8.783 1.00 0.00 C +ATOM 12 O ALA A 1 -3.473 -1.234 9.502 1.00 0.00 O +ATOM 13 N ALA A 2 -1.738 -0.770 8.090 1.00 0.00 N +ATOM 14 H ALA A 2 -1.110 -1.201 7.463 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.147 0.547 7.908 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.530 1.022 8.737 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.914 1.315 7.333 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.382 0.780 6.470 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.133 2.358 7.216 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.160 1.200 8.326 1.00 0.00 H +ATOM 21 C ALA A 2 -3.218 0.581 6.825 1.00 0.00 C +ATOM 22 O ALA A 2 -3.495 -0.425 6.129 1.00 0.00 O +ATOM 23 N ALA A 3 -4.009 1.626 6.857 1.00 0.00 N +ATOM 24 H ALA A 3 -3.834 2.431 7.333 1.00 0.00 H +ATOM 25 CA ALA A 3 -5.424 1.835 6.234 1.00 0.00 C +ATOM 26 HA ALA A 3 -6.126 1.116 6.643 1.00 0.00 H +ATOM 27 CB ALA A 3 -5.932 3.165 6.810 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -5.200 3.908 6.377 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -6.981 3.211 6.381 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -5.939 3.370 7.845 1.00 0.00 H +ATOM 31 C ALA A 3 -5.582 1.724 4.674 1.00 0.00 C +ATOM 32 O ALA A 3 -6.542 2.321 4.165 1.00 0.00 O +ATOM 33 N ALA A 4 -4.875 0.831 4.042 1.00 0.00 N +ATOM 34 H ALA A 4 -4.343 0.301 4.836 1.00 0.00 H +ATOM 35 CA ALA A 4 -4.856 0.577 2.583 1.00 0.00 C +ATOM 36 HA ALA A 4 -3.941 0.115 2.215 1.00 0.00 H +ATOM 37 CB ALA A 4 -5.922 -0.488 2.306 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -6.854 0.113 2.366 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -5.715 -1.041 1.366 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -5.895 -1.248 3.020 1.00 0.00 H +ATOM 41 C ALA A 4 -4.874 1.956 1.841 1.00 0.00 C +ATOM 42 O ALA A 4 -5.511 2.171 0.793 1.00 0.00 O +ATOM 43 N ALA A 5 -3.983 2.875 2.200 1.00 0.00 N +ATOM 44 H ALA A 5 -4.399 3.754 2.014 1.00 0.00 H +ATOM 45 CA ALA A 5 -2.598 2.817 2.315 1.00 0.00 C +ATOM 46 HA ALA A 5 -2.156 3.675 1.777 1.00 0.00 H +ATOM 47 CB ALA A 5 -2.071 2.836 3.723 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.373 1.834 4.049 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.978 2.842 3.922 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.637 3.537 4.381 1.00 0.00 H +ATOM 51 C ALA A 5 -1.967 1.726 1.444 1.00 0.00 C +ATOM 52 O ALA A 5 -1.541 0.698 2.002 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.089 1.774 0.181 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ARG B 1 -1.864 -1.139 -0.010 1.00 0.00 N +ATOM 56 H ARG B 1 -1.285 -1.858 0.320 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.844 -0.290 0.582 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.266 -0.866 -0.748 1.00 0.00 H +ATOM 59 CA ARG B 1 -3.150 -1.631 -0.751 1.00 0.00 C +ATOM 60 HA ARG B 1 -3.720 -2.234 0.014 1.00 0.00 H +ATOM 61 CB ARG B 1 -4.095 -0.412 -1.102 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -4.276 0.130 -0.108 1.00 0.00 H +ATOM 63 HB3 ARG B 1 -3.601 0.167 -1.772 1.00 0.00 H +ATOM 64 CG ARG B 1 -5.455 -0.965 -1.609 1.00 0.00 C +ATOM 65 HG2 ARG B 1 -5.358 -1.507 -2.506 1.00 0.00 H +ATOM 66 HG3 ARG B 1 -5.872 -1.638 -0.919 1.00 0.00 H +ATOM 67 CD ARG B 1 -6.400 0.234 -1.884 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -6.027 1.077 -1.366 1.00 0.00 H +ATOM 69 HD3 ARG B 1 -6.289 0.440 -2.947 1.00 0.00 H +ATOM 70 NE ARG B 1 -7.823 0.010 -1.428 1.00 0.00 N +ATOM 71 HE ARG B 1 -8.262 -0.855 -1.704 1.00 0.00 H +ATOM 72 CZ ARG B 1 -8.498 0.472 -0.443 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -8.144 1.472 0.167 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -7.282 1.916 0.006 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -8.617 1.854 0.967 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -9.700 0.050 -0.255 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -9.986 -0.921 -0.532 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -10.518 0.561 0.117 1.00 0.00 H +ATOM 79 C ARG B 1 -2.857 -2.533 -1.915 1.00 0.00 C +ATOM 80 O ARG B 1 -3.045 -3.732 -1.866 1.00 0.00 O +ATOM 81 N ARG B 2 -2.386 -1.887 -3.050 1.00 0.00 N +ATOM 82 H ARG B 2 -2.253 -0.962 -2.804 1.00 0.00 H +ATOM 83 CA ARG B 2 -1.429 -2.477 -4.055 1.00 0.00 C +ATOM 84 HA ARG B 2 -0.737 -3.210 -3.566 1.00 0.00 H +ATOM 85 CB ARG B 2 -2.259 -3.090 -5.238 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -3.133 -2.282 -5.437 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -1.891 -2.783 -6.210 1.00 0.00 H +ATOM 88 CG ARG B 2 -2.666 -4.511 -5.091 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -3.124 -4.665 -4.094 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -3.331 -4.608 -5.768 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.515 -5.529 -5.073 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -0.621 -5.415 -4.301 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -1.644 -6.607 -4.865 1.00 0.00 H +ATOM 94 NE ARG B 2 -1.022 -5.629 -6.487 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.729 -5.726 -7.168 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.264 -5.563 -6.851 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.219 -5.451 -5.995 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.953 -5.192 -5.022 1.00 0.00 H +ATOM 99 HH12 ARG B 2 2.146 -5.373 -6.170 1.00 0.00 H +ATOM 100 NH2 ARG B 2 0.509 -5.657 -8.151 1.00 0.00 N +ATOM 101 HH21 ARG B 2 -0.195 -5.567 -8.851 1.00 0.00 H +ATOM 102 HH22 ARG B 2 1.478 -5.751 -8.539 1.00 0.00 H +ATOM 103 C ARG B 2 -0.454 -1.462 -4.607 1.00 0.00 C +ATOM 104 O ARG B 2 0.727 -1.843 -4.661 1.00 0.00 O +ATOM 105 N ARG B 3 -0.911 -0.239 -4.628 1.00 0.00 N +ATOM 106 H ARG B 3 -1.883 -0.172 -4.763 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.148 0.991 -4.390 1.00 0.00 C +ATOM 108 HA ARG B 3 0.670 0.998 -5.308 1.00 0.00 H +ATOM 109 CB ARG B 3 -1.147 2.151 -4.507 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.626 2.268 -5.456 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -2.041 1.800 -4.111 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.707 3.570 -4.053 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.151 3.811 -4.573 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.508 4.315 -4.298 1.00 0.00 H +ATOM 115 CD ARG B 3 -0.393 3.725 -2.517 1.00 0.00 C +ATOM 116 HD2 ARG B 3 0.299 3.084 -2.196 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.158 4.835 -2.158 1.00 0.00 H +ATOM 118 NE ARG B 3 -1.689 3.521 -1.804 1.00 0.00 N +ATOM 119 HE ARG B 3 -1.715 2.612 -1.477 1.00 0.00 H +ATOM 120 CZ ARG B 3 -2.661 4.406 -1.465 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.577 5.616 -1.925 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -1.893 5.908 -2.559 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.257 6.071 -1.730 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -3.628 3.933 -0.706 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -3.543 2.956 -0.254 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -4.467 4.452 -0.584 1.00 0.00 H +ATOM 127 C ARG B 3 0.528 0.781 -3.023 1.00 0.00 C +ATOM 128 O ARG B 3 -0.410 0.489 -2.085 1.00 0.00 O +ATOM 129 N ARG B 4 1.684 0.903 -2.594 1.00 0.00 N +ATOM 130 H ARG B 4 1.912 0.819 -1.614 1.00 0.00 H +ATOM 131 CA ARG B 4 2.938 1.187 -3.401 1.00 0.00 C +ATOM 132 HA ARG B 4 3.718 1.249 -2.735 1.00 0.00 H +ATOM 133 CB ARG B 4 3.201 -0.026 -4.256 1.00 0.00 C +ATOM 134 HB2 ARG B 4 3.146 -0.979 -3.527 1.00 0.00 H +ATOM 135 HB3 ARG B 4 2.302 -0.183 -5.006 1.00 0.00 H +ATOM 136 CG ARG B 4 4.382 0.005 -5.203 1.00 0.00 C +ATOM 137 HG2 ARG B 4 4.528 -1.037 -5.346 1.00 0.00 H +ATOM 138 HG3 ARG B 4 4.123 0.511 -6.234 1.00 0.00 H +ATOM 139 CD ARG B 4 5.805 0.429 -4.619 1.00 0.00 C +ATOM 140 HD2 ARG B 4 6.025 0.331 -3.730 1.00 0.00 H +ATOM 141 HD3 ARG B 4 6.512 -0.091 -5.136 1.00 0.00 H +ATOM 142 NE ARG B 4 5.979 1.889 -4.968 1.00 0.00 N +ATOM 143 HE ARG B 4 5.571 2.480 -4.261 1.00 0.00 H +ATOM 144 CZ ARG B 4 6.262 2.424 -6.253 1.00 0.00 C +ATOM 145 NH1 ARG B 4 6.242 1.628 -7.311 1.00 0.00 N +ATOM 146 HH11 ARG B 4 6.250 0.846 -7.037 1.00 0.00 H +ATOM 147 HH12 ARG B 4 6.684 1.698 -8.333 1.00 0.00 H +ATOM 148 NH2 ARG B 4 6.561 3.674 -6.198 1.00 0.00 N +ATOM 149 HH21 ARG B 4 6.429 4.493 -6.981 1.00 0.00 H +ATOM 150 HH22 ARG B 4 6.117 4.157 -5.662 1.00 0.00 H +ATOM 151 C ARG B 4 2.850 2.579 -4.125 1.00 0.00 C +ATOM 152 O ARG B 4 2.788 2.657 -5.310 1.00 0.00 O +ATOM 153 N ARG B 5 2.754 3.692 -3.302 1.00 0.00 N +ATOM 154 H ARG B 5 2.893 3.447 -2.305 1.00 0.00 H +ATOM 155 CA ARG B 5 2.973 4.996 -3.984 1.00 0.00 C +ATOM 156 HA ARG B 5 2.555 4.989 -4.965 1.00 0.00 H +ATOM 157 CB ARG B 5 2.412 6.137 -3.053 1.00 0.00 C +ATOM 158 HB2 ARG B 5 2.751 7.086 -3.441 1.00 0.00 H +ATOM 159 HB3 ARG B 5 1.269 5.932 -3.004 1.00 0.00 H +ATOM 160 CG ARG B 5 2.661 6.413 -1.660 1.00 0.00 C +ATOM 161 HG2 ARG B 5 1.871 6.938 -1.159 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.587 5.499 -1.260 1.00 0.00 H +ATOM 163 CD ARG B 5 4.117 7.068 -1.328 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.167 7.904 -1.810 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.139 7.409 -0.253 1.00 0.00 H +ATOM 166 NE ARG B 5 5.116 6.109 -1.516 1.00 0.00 N +ATOM 167 HE ARG B 5 5.455 5.800 -2.404 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.545 5.041 -0.738 1.00 0.00 C +ATOM 169 NH1 ARG B 5 5.170 4.939 0.500 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.599 5.768 0.777 1.00 0.00 H +ATOM 171 HH12 ARG B 5 5.303 4.031 1.004 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.896 3.940 -1.263 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.064 3.726 -2.231 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.710 3.311 -0.598 1.00 0.00 H +ATOM 175 C ARG B 5 4.433 5.246 -4.379 1.00 0.00 C +ATOM 176 O ARG B 5 5.310 4.598 -3.841 1.00 0.00 O +ATOM 177 OXT ARG B 5 4.648 6.186 -5.195 1.00 0.00 O +TER 178 ARG B 5 +ATOM 179 N ASN C 1 4.676 -7.317 0.939 1.00 0.00 N +ATOM 180 H ASN C 1 5.445 -6.885 1.424 1.00 0.00 H +ATOM 181 H2 ASN C 1 4.715 -6.674 0.163 1.00 0.00 H +ATOM 182 H3 ASN C 1 4.834 -8.337 0.914 1.00 0.00 H +ATOM 183 CA ASN C 1 3.390 -6.971 1.596 1.00 0.00 C +ATOM 184 HA ASN C 1 2.655 -7.639 1.161 1.00 0.00 H +ATOM 185 CB ASN C 1 3.532 -6.821 3.082 1.00 0.00 C +ATOM 186 HB2 ASN C 1 3.747 -7.900 3.461 1.00 0.00 H +ATOM 187 HB3 ASN C 1 4.251 -6.147 3.265 1.00 0.00 H +ATOM 188 CG ASN C 1 2.176 -6.487 3.657 1.00 0.00 C +ATOM 189 OD1 ASN C 1 1.129 -6.566 3.075 1.00 0.00 O +ATOM 190 ND2 ASN C 1 2.122 -6.076 4.927 1.00 0.00 N +ATOM 191 HD21 ASN C 1 1.202 -5.659 5.246 1.00 0.00 H +ATOM 192 HD22 ASN C 1 2.864 -5.952 5.497 1.00 0.00 H +ATOM 193 C ASN C 1 3.005 -5.633 0.957 1.00 0.00 C +ATOM 194 O ASN C 1 3.935 -4.933 0.409 1.00 0.00 O +ATOM 195 N ASN C 2 1.701 -5.276 0.890 1.00 0.00 N +ATOM 196 H ASN C 2 1.099 -5.819 1.185 1.00 0.00 H +ATOM 197 CA ASN C 2 1.071 -4.097 0.364 1.00 0.00 C +ATOM 198 HA ASN C 2 1.649 -3.105 0.364 1.00 0.00 H +ATOM 199 CB ASN C 2 0.546 -4.376 -1.040 1.00 0.00 C +ATOM 200 HB2 ASN C 2 -0.120 -5.273 -1.025 1.00 0.00 H +ATOM 201 HB3 ASN C 2 -0.025 -3.564 -1.410 1.00 0.00 H +ATOM 202 CG ASN C 2 1.561 -4.528 -2.230 1.00 0.00 C +ATOM 203 OD1 ASN C 2 1.169 -4.826 -3.312 1.00 0.00 O +ATOM 204 ND2 ASN C 2 2.889 -4.389 -1.985 1.00 0.00 N +ATOM 205 HD21 ASN C 2 3.542 -4.477 -2.846 1.00 0.00 H +ATOM 206 HD22 ASN C 2 3.379 -4.180 -1.209 1.00 0.00 H +ATOM 207 C ASN C 2 -0.032 -3.581 1.366 1.00 0.00 C +ATOM 208 O ASN C 2 -1.216 -3.581 0.998 1.00 0.00 O +ATOM 209 N ASN C 3 0.339 -3.391 2.624 1.00 0.00 N +ATOM 210 H ASN C 3 -0.449 -3.585 3.287 1.00 0.00 H +ATOM 211 CA ASN C 3 1.262 -2.299 2.996 1.00 0.00 C +ATOM 212 HA ASN C 3 1.001 -1.376 2.560 1.00 0.00 H +ATOM 213 CB ASN C 3 1.244 -2.067 4.561 1.00 0.00 C +ATOM 214 HB2 ASN C 3 1.703 -2.936 5.117 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.016 -1.278 4.756 1.00 0.00 H +ATOM 216 CG ASN C 3 -0.119 -1.837 5.136 1.00 0.00 C +ATOM 217 OD1 ASN C 3 -0.615 -2.429 6.056 1.00 0.00 O +ATOM 218 ND2 ASN C 3 -0.982 -0.997 4.480 1.00 0.00 N +ATOM 219 HD21 ASN C 3 -1.987 -1.042 4.726 1.00 0.00 H +ATOM 220 HD22 ASN C 3 -0.747 -0.260 3.687 1.00 0.00 H +ATOM 221 C ASN C 3 2.747 -2.764 2.548 1.00 0.00 C +ATOM 222 O ASN C 3 3.258 -3.670 3.157 1.00 0.00 O +ATOM 223 N ASN C 4 3.487 -2.186 1.645 1.00 0.00 N +ATOM 224 H ASN C 4 4.389 -2.356 1.603 1.00 0.00 H +ATOM 225 CA ASN C 4 3.263 -0.873 0.867 1.00 0.00 C +ATOM 226 HA ASN C 4 3.955 -0.134 1.272 1.00 0.00 H +ATOM 227 CB ASN C 4 3.870 -0.956 -0.502 1.00 0.00 C +ATOM 228 HB2 ASN C 4 3.356 -1.643 -1.253 1.00 0.00 H +ATOM 229 HB3 ASN C 4 3.701 0.046 -0.868 1.00 0.00 H +ATOM 230 CG ASN C 4 5.352 -1.371 -0.493 1.00 0.00 C +ATOM 231 OD1 ASN C 4 5.746 -2.409 -0.741 1.00 0.00 O +ATOM 232 ND2 ASN C 4 6.150 -0.339 -0.046 1.00 0.00 N +ATOM 233 HD21 ASN C 4 6.913 -0.766 0.344 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.800 0.520 0.192 1.00 0.00 H +ATOM 235 C ASN C 4 1.892 -0.422 0.617 1.00 0.00 C +ATOM 236 O ASN C 4 1.020 -1.096 0.027 1.00 0.00 O +ATOM 237 N ASN C 5 1.452 0.861 0.975 1.00 0.00 N +ATOM 238 H ASN C 5 0.441 0.968 0.996 1.00 0.00 H +ATOM 239 CA ASN C 5 2.281 2.081 1.488 1.00 0.00 C +ATOM 240 HA ASN C 5 1.741 3.026 1.468 1.00 0.00 H +ATOM 241 CB ASN C 5 2.883 1.892 2.921 1.00 0.00 C +ATOM 242 HB2 ASN C 5 3.415 0.946 3.032 1.00 0.00 H +ATOM 243 HB3 ASN C 5 3.464 2.804 3.071 1.00 0.00 H +ATOM 244 CG ASN C 5 1.837 1.899 4.022 1.00 0.00 C +ATOM 245 OD1 ASN C 5 1.012 1.063 4.050 1.00 0.00 O +ATOM 246 ND2 ASN C 5 2.015 2.671 5.066 1.00 0.00 N +ATOM 247 HD21 ASN C 5 1.567 2.378 5.906 1.00 0.00 H +ATOM 248 HD22 ASN C 5 2.785 3.347 5.131 1.00 0.00 H +ATOM 249 C ASN C 5 3.317 2.369 0.405 1.00 0.00 C +ATOM 250 O ASN C 5 4.533 2.175 0.714 1.00 0.00 O +ATOM 251 OXT ASN C 5 2.857 2.817 -0.617 1.00 0.00 O +TER 252 ASN C 5 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -2.674 -3.853 10.236 1.00 0.00 N +ATOM 2 H ALA A 1 -2.047 -3.536 10.980 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.526 -4.801 10.194 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.611 -3.728 10.484 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.276 -3.205 8.978 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.270 -3.476 8.665 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.126 -3.688 7.750 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.143 -3.412 7.737 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.667 -3.171 6.881 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.097 -4.775 7.725 1.00 0.00 H +ATOM 11 C ALA A 1 -2.510 -1.691 9.082 1.00 0.00 C +ATOM 12 O ALA A 1 -3.325 -1.333 9.921 1.00 0.00 O +ATOM 13 N ALA A 2 -1.763 -0.973 8.201 1.00 0.00 N +ATOM 14 H ALA A 2 -1.013 -1.480 7.641 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.150 0.398 7.810 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.382 0.948 8.754 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.996 0.999 7.033 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.884 0.428 6.207 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.179 2.014 6.857 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.022 0.965 7.649 1.00 0.00 H +ATOM 21 C ALA A 2 -3.430 0.358 7.030 1.00 0.00 C +ATOM 22 O ALA A 2 -3.707 -0.671 6.370 1.00 0.00 O +ATOM 23 N ALA A 3 -4.233 1.459 7.126 1.00 0.00 N +ATOM 24 H ALA A 3 -3.833 2.259 7.707 1.00 0.00 H +ATOM 25 CA ALA A 3 -5.535 1.522 6.509 1.00 0.00 C +ATOM 26 HA ALA A 3 -5.967 0.624 6.863 1.00 0.00 H +ATOM 27 CB ALA A 3 -6.285 2.711 7.147 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -5.747 3.629 7.213 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -7.277 2.868 6.619 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -6.528 2.488 8.164 1.00 0.00 H +ATOM 31 C ALA A 3 -5.549 1.641 4.979 1.00 0.00 C +ATOM 32 O ALA A 3 -5.990 2.675 4.444 1.00 0.00 O +ATOM 33 N ALA A 4 -5.063 0.664 4.265 1.00 0.00 N +ATOM 34 H ALA A 4 -4.626 -0.055 4.873 1.00 0.00 H +ATOM 35 CA ALA A 4 -5.124 0.540 2.847 1.00 0.00 C +ATOM 36 HA ALA A 4 -4.219 -0.056 2.655 1.00 0.00 H +ATOM 37 CB ALA A 4 -6.321 -0.294 2.357 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -7.177 0.389 2.317 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -6.071 -0.747 1.417 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -6.623 -1.074 3.079 1.00 0.00 H +ATOM 41 C ALA A 4 -4.791 1.871 2.016 1.00 0.00 C +ATOM 42 O ALA A 4 -5.480 2.243 1.104 1.00 0.00 O +ATOM 43 N ALA A 5 -3.705 2.559 2.241 1.00 0.00 N +ATOM 44 H ALA A 5 -3.746 3.529 1.837 1.00 0.00 H +ATOM 45 CA ALA A 5 -2.357 2.087 2.532 1.00 0.00 C +ATOM 46 HA ALA A 5 -1.807 2.924 2.172 1.00 0.00 H +ATOM 47 CB ALA A 5 -2.067 1.915 4.030 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.255 0.871 4.395 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -1.089 2.244 4.236 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.766 2.623 4.582 1.00 0.00 H +ATOM 51 C ALA A 5 -1.944 0.926 1.571 1.00 0.00 C +ATOM 52 O ALA A 5 -1.651 -0.150 2.054 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.965 1.125 0.359 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ARG B 1 -1.805 -1.602 -0.109 1.00 0.00 N +ATOM 56 H ARG B 1 -1.164 -2.445 -0.095 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.858 -1.321 0.857 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.359 -0.874 -0.697 1.00 0.00 H +ATOM 59 CA ARG B 1 -3.087 -1.975 -0.721 1.00 0.00 C +ATOM 60 HA ARG B 1 -3.597 -2.693 -0.025 1.00 0.00 H +ATOM 61 CB ARG B 1 -4.015 -0.758 -0.970 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -4.139 -0.208 -0.014 1.00 0.00 H +ATOM 63 HB3 ARG B 1 -3.466 -0.186 -1.721 1.00 0.00 H +ATOM 64 CG ARG B 1 -5.408 -1.096 -1.474 1.00 0.00 C +ATOM 65 HG2 ARG B 1 -5.322 -1.746 -2.307 1.00 0.00 H +ATOM 66 HG3 ARG B 1 -5.951 -1.622 -0.685 1.00 0.00 H +ATOM 67 CD ARG B 1 -6.145 0.251 -1.777 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -5.847 0.926 -0.987 1.00 0.00 H +ATOM 69 HD3 ARG B 1 -5.821 0.687 -2.745 1.00 0.00 H +ATOM 70 NE ARG B 1 -7.623 0.133 -1.683 1.00 0.00 N +ATOM 71 HE ARG B 1 -8.069 -0.485 -2.332 1.00 0.00 H +ATOM 72 CZ ARG B 1 -8.462 0.721 -0.839 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -8.178 1.682 0.022 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -7.205 1.904 0.348 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -8.931 2.191 0.431 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -9.694 0.196 -0.706 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -9.916 -0.697 -1.023 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -10.407 0.631 -0.083 1.00 0.00 H +ATOM 79 C ARG B 1 -2.816 -2.829 -2.015 1.00 0.00 C +ATOM 80 O ARG B 1 -3.331 -3.884 -2.164 1.00 0.00 O +ATOM 81 N ARG B 2 -2.095 -2.205 -2.950 1.00 0.00 N +ATOM 82 H ARG B 2 -1.984 -1.222 -2.838 1.00 0.00 H +ATOM 83 CA ARG B 2 -1.378 -2.827 -4.076 1.00 0.00 C +ATOM 84 HA ARG B 2 -0.891 -3.708 -3.661 1.00 0.00 H +ATOM 85 CB ARG B 2 -2.359 -3.113 -5.262 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -3.208 -2.496 -5.164 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -1.877 -2.899 -6.169 1.00 0.00 H +ATOM 88 CG ARG B 2 -2.853 -4.559 -5.404 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -3.336 -4.889 -4.447 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -3.585 -4.610 -6.290 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.810 -5.575 -5.519 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -1.085 -5.508 -4.689 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -2.385 -6.545 -5.586 1.00 0.00 H +ATOM 94 NE ARG B 2 -1.109 -5.503 -6.826 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.648 -5.781 -7.692 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.207 -5.411 -7.013 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.211 -5.288 -6.172 1.00 0.00 N +ATOM 98 HH11 ARG B 2 1.039 -5.490 -5.164 1.00 0.00 H +ATOM 99 HH12 ARG B 2 2.069 -5.226 -6.514 1.00 0.00 H +ATOM 100 NH2 ARG B 2 0.570 -5.390 -8.279 1.00 0.00 N +ATOM 101 HH21 ARG B 2 -0.067 -5.537 -9.054 1.00 0.00 H +ATOM 102 HH22 ARG B 2 1.598 -5.365 -8.439 1.00 0.00 H +ATOM 103 C ARG B 2 -0.329 -1.767 -4.510 1.00 0.00 C +ATOM 104 O ARG B 2 0.826 -2.070 -4.380 1.00 0.00 O +ATOM 105 N ARG B 3 -0.791 -0.561 -4.844 1.00 0.00 N +ATOM 106 H ARG B 3 -1.788 -0.548 -5.104 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.081 0.682 -4.370 1.00 0.00 C +ATOM 108 HA ARG B 3 0.797 0.856 -5.036 1.00 0.00 H +ATOM 109 CB ARG B 3 -1.132 1.745 -4.786 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.536 1.616 -5.822 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -2.051 1.569 -4.208 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.805 3.226 -4.475 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.114 3.416 -5.147 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.583 3.929 -4.857 1.00 0.00 H +ATOM 115 CD ARG B 3 -0.524 3.555 -3.013 1.00 0.00 C +ATOM 116 HD2 ARG B 3 0.494 3.071 -2.799 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.380 4.645 -2.880 1.00 0.00 H +ATOM 118 NE ARG B 3 -1.539 3.056 -2.103 1.00 0.00 N +ATOM 119 HE ARG B 3 -1.194 2.250 -1.574 1.00 0.00 H +ATOM 120 CZ ARG B 3 -2.621 3.715 -1.646 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.852 4.963 -2.096 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.337 5.338 -2.826 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.668 5.320 -1.709 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -3.304 3.227 -0.688 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -2.918 2.373 -0.350 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -4.138 3.556 -0.367 1.00 0.00 H +ATOM 127 C ARG B 3 0.270 0.614 -2.802 1.00 0.00 C +ATOM 128 O ARG B 3 -0.614 0.248 -2.035 1.00 0.00 O +ATOM 129 N ARG B 4 1.511 0.985 -2.383 1.00 0.00 N +ATOM 130 H ARG B 4 1.415 0.977 -1.368 1.00 0.00 H +ATOM 131 CA ARG B 4 2.750 1.208 -3.127 1.00 0.00 C +ATOM 132 HA ARG B 4 3.559 1.294 -2.361 1.00 0.00 H +ATOM 133 CB ARG B 4 3.411 -0.012 -3.861 1.00 0.00 C +ATOM 134 HB2 ARG B 4 3.814 -0.668 -3.197 1.00 0.00 H +ATOM 135 HB3 ARG B 4 2.697 -0.602 -4.485 1.00 0.00 H +ATOM 136 CG ARG B 4 4.588 0.137 -4.910 1.00 0.00 C +ATOM 137 HG2 ARG B 4 4.690 -0.871 -5.158 1.00 0.00 H +ATOM 138 HG3 ARG B 4 4.217 0.645 -5.854 1.00 0.00 H +ATOM 139 CD ARG B 4 5.746 0.888 -4.270 1.00 0.00 C +ATOM 140 HD2 ARG B 4 5.515 1.040 -3.222 1.00 0.00 H +ATOM 141 HD3 ARG B 4 6.598 0.244 -4.361 1.00 0.00 H +ATOM 142 NE ARG B 4 6.023 2.212 -4.808 1.00 0.00 N +ATOM 143 HE ARG B 4 5.884 3.077 -4.223 1.00 0.00 H +ATOM 144 CZ ARG B 4 6.518 2.455 -6.008 1.00 0.00 C +ATOM 145 NH1 ARG B 4 6.824 1.591 -6.875 1.00 0.00 N +ATOM 146 HH11 ARG B 4 6.715 0.622 -6.811 1.00 0.00 H +ATOM 147 HH12 ARG B 4 7.183 2.055 -7.723 1.00 0.00 H +ATOM 148 NH2 ARG B 4 6.561 3.692 -6.441 1.00 0.00 N +ATOM 149 HH21 ARG B 4 6.750 3.814 -7.392 1.00 0.00 H +ATOM 150 HH22 ARG B 4 6.327 4.456 -5.740 1.00 0.00 H +ATOM 151 C ARG B 4 2.677 2.512 -3.935 1.00 0.00 C +ATOM 152 O ARG B 4 2.335 2.573 -5.106 1.00 0.00 O +ATOM 153 N ARG B 5 2.718 3.634 -3.165 1.00 0.00 N +ATOM 154 H ARG B 5 3.131 3.508 -2.252 1.00 0.00 H +ATOM 155 CA ARG B 5 3.076 4.956 -3.776 1.00 0.00 C +ATOM 156 HA ARG B 5 2.604 5.039 -4.762 1.00 0.00 H +ATOM 157 CB ARG B 5 2.402 6.096 -3.004 1.00 0.00 C +ATOM 158 HB2 ARG B 5 2.305 6.985 -3.583 1.00 0.00 H +ATOM 159 HB3 ARG B 5 1.340 5.800 -3.002 1.00 0.00 H +ATOM 160 CG ARG B 5 2.731 6.537 -1.546 1.00 0.00 C +ATOM 161 HG2 ARG B 5 2.071 7.326 -1.111 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.555 5.632 -0.832 1.00 0.00 H +ATOM 163 CD ARG B 5 4.139 7.124 -1.341 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.362 7.766 -2.183 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.172 7.777 -0.412 1.00 0.00 H +ATOM 166 NE ARG B 5 5.157 6.047 -1.238 1.00 0.00 N +ATOM 167 HE ARG B 5 5.605 5.780 -2.119 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.345 5.193 -0.256 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.892 5.489 0.892 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.633 6.502 0.980 1.00 0.00 H +ATOM 171 HH12 ARG B 5 5.031 4.909 1.640 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.906 4.076 -0.433 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.112 3.850 -1.387 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.787 3.386 0.277 1.00 0.00 H +ATOM 175 C ARG B 5 4.607 5.035 -4.064 1.00 0.00 C +ATOM 176 O ARG B 5 5.360 4.362 -3.263 1.00 0.00 O +ATOM 177 OXT ARG B 5 4.978 5.502 -5.145 1.00 0.00 O +TER 178 ARG B 5 +ATOM 179 N ASN C 1 4.725 -7.925 0.921 1.00 0.00 N +ATOM 180 H ASN C 1 5.255 -7.029 0.752 1.00 0.00 H +ATOM 181 H2 ASN C 1 4.620 -8.459 0.032 1.00 0.00 H +ATOM 182 H3 ASN C 1 5.277 -8.353 1.688 1.00 0.00 H +ATOM 183 CA ASN C 1 3.380 -7.499 1.525 1.00 0.00 C +ATOM 184 HA ASN C 1 2.684 -8.237 1.121 1.00 0.00 H +ATOM 185 CB ASN C 1 3.473 -7.303 3.088 1.00 0.00 C +ATOM 186 HB2 ASN C 1 3.927 -8.240 3.494 1.00 0.00 H +ATOM 187 HB3 ASN C 1 4.137 -6.435 3.304 1.00 0.00 H +ATOM 188 CG ASN C 1 2.113 -7.055 3.725 1.00 0.00 C +ATOM 189 OD1 ASN C 1 1.080 -7.260 3.139 1.00 0.00 O +ATOM 190 ND2 ASN C 1 2.101 -6.750 5.019 1.00 0.00 N +ATOM 191 HD21 ASN C 1 1.169 -6.469 5.346 1.00 0.00 H +ATOM 192 HD22 ASN C 1 2.979 -6.523 5.423 1.00 0.00 H +ATOM 193 C ASN C 1 2.969 -6.188 0.841 1.00 0.00 C +ATOM 194 O ASN C 1 3.780 -5.495 0.242 1.00 0.00 O +ATOM 195 N ASN C 2 1.694 -5.781 0.909 1.00 0.00 N +ATOM 196 H ASN C 2 1.077 -6.176 1.503 1.00 0.00 H +ATOM 197 CA ASN C 2 1.138 -4.508 0.385 1.00 0.00 C +ATOM 198 HA ASN C 2 1.996 -3.830 0.307 1.00 0.00 H +ATOM 199 CB ASN C 2 0.505 -4.566 -1.049 1.00 0.00 C +ATOM 200 HB2 ASN C 2 -0.270 -5.383 -0.974 1.00 0.00 H +ATOM 201 HB3 ASN C 2 -0.059 -3.696 -1.238 1.00 0.00 H +ATOM 202 CG ASN C 2 1.459 -4.783 -2.197 1.00 0.00 C +ATOM 203 OD1 ASN C 2 1.028 -5.181 -3.313 1.00 0.00 O +ATOM 204 ND2 ASN C 2 2.739 -4.391 -2.121 1.00 0.00 N +ATOM 205 HD21 ASN C 2 3.197 -4.501 -3.055 1.00 0.00 H +ATOM 206 HD22 ASN C 2 3.152 -4.028 -1.198 1.00 0.00 H +ATOM 207 C ASN C 2 0.052 -4.007 1.380 1.00 0.00 C +ATOM 208 O ASN C 2 -1.151 -4.004 1.082 1.00 0.00 O +ATOM 209 N ASN C 3 0.350 -3.351 2.591 1.00 0.00 N +ATOM 210 H ASN C 3 -0.452 -3.232 3.150 1.00 0.00 H +ATOM 211 CA ASN C 3 1.448 -2.629 3.164 1.00 0.00 C +ATOM 212 HA ASN C 3 1.167 -1.608 2.760 1.00 0.00 H +ATOM 213 CB ASN C 3 1.380 -2.465 4.675 1.00 0.00 C +ATOM 214 HB2 ASN C 3 1.590 -3.470 5.144 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.108 -1.659 4.979 1.00 0.00 H +ATOM 216 CG ASN C 3 -0.062 -2.104 5.218 1.00 0.00 C +ATOM 217 OD1 ASN C 3 -0.245 -2.453 6.399 1.00 0.00 O +ATOM 218 ND2 ASN C 3 -1.037 -1.590 4.539 1.00 0.00 N +ATOM 219 HD21 ASN C 3 -1.889 -1.362 5.020 1.00 0.00 H +ATOM 220 HD22 ASN C 3 -0.856 -1.008 3.694 1.00 0.00 H +ATOM 221 C ASN C 3 2.866 -2.917 2.563 1.00 0.00 C +ATOM 222 O ASN C 3 3.467 -3.981 2.963 1.00 0.00 O +ATOM 223 N ASN C 4 3.461 -2.164 1.601 1.00 0.00 N +ATOM 224 H ASN C 4 4.465 -2.507 1.456 1.00 0.00 H +ATOM 225 CA ASN C 4 3.145 -0.866 0.975 1.00 0.00 C +ATOM 226 HA ASN C 4 3.668 -0.051 1.530 1.00 0.00 H +ATOM 227 CB ASN C 4 3.744 -0.984 -0.426 1.00 0.00 C +ATOM 228 HB2 ASN C 4 3.294 -1.779 -1.037 1.00 0.00 H +ATOM 229 HB3 ASN C 4 3.489 -0.050 -0.921 1.00 0.00 H +ATOM 230 CG ASN C 4 5.172 -1.041 -0.595 1.00 0.00 C +ATOM 231 OD1 ASN C 4 5.718 -1.869 -1.238 1.00 0.00 O +ATOM 232 ND2 ASN C 4 5.859 -0.084 -0.091 1.00 0.00 N +ATOM 233 HD21 ASN C 4 6.839 -0.075 -0.285 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.309 0.651 0.278 1.00 0.00 H +ATOM 235 C ASN C 4 1.662 -0.521 0.741 1.00 0.00 C +ATOM 236 O ASN C 4 0.951 -1.284 0.086 1.00 0.00 O +ATOM 237 N ASN C 5 1.192 0.570 1.264 1.00 0.00 N +ATOM 238 H ASN C 5 0.159 0.574 1.261 1.00 0.00 H +ATOM 239 CA ASN C 5 1.829 1.893 1.552 1.00 0.00 C +ATOM 240 HA ASN C 5 0.975 2.550 1.449 1.00 0.00 H +ATOM 241 CB ASN C 5 2.388 2.034 3.045 1.00 0.00 C +ATOM 242 HB2 ASN C 5 3.343 1.599 3.140 1.00 0.00 H +ATOM 243 HB3 ASN C 5 2.494 3.052 3.349 1.00 0.00 H +ATOM 244 CG ASN C 5 1.675 1.316 4.202 1.00 0.00 C +ATOM 245 OD1 ASN C 5 0.770 0.529 4.042 1.00 0.00 O +ATOM 246 ND2 ASN C 5 2.047 1.695 5.360 1.00 0.00 N +ATOM 247 HD21 ASN C 5 1.586 1.382 6.153 1.00 0.00 H +ATOM 248 HD22 ASN C 5 2.816 2.420 5.405 1.00 0.00 H +ATOM 249 C ASN C 5 2.794 2.345 0.508 1.00 0.00 C +ATOM 250 O ASN C 5 4.033 2.174 0.705 1.00 0.00 O +ATOM 251 OXT ASN C 5 2.321 2.811 -0.533 1.00 0.00 O +TER 252 ASN C 5 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -2.560 -3.362 10.270 1.00 0.00 N +ATOM 2 H ALA A 1 -2.158 -2.671 10.918 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.187 -4.275 10.216 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.588 -3.411 10.518 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.324 -2.838 8.900 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.253 -2.946 8.609 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.230 -3.542 7.795 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.293 -3.574 8.192 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.256 -3.170 6.767 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.865 -4.574 7.671 1.00 0.00 H +ATOM 11 C ALA A 1 -2.472 -1.346 8.907 1.00 0.00 C +ATOM 12 O ALA A 1 -3.321 -0.788 9.558 1.00 0.00 O +ATOM 13 N ALA A 2 -1.667 -0.644 8.050 1.00 0.00 N +ATOM 14 H ALA A 2 -0.965 -1.091 7.480 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.000 0.725 7.638 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.083 1.387 8.530 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.806 1.256 6.808 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.823 0.736 5.820 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.739 2.360 6.612 1.00 0.00 H +ATOM 20 HB3 ALA A 2 0.102 1.036 7.263 1.00 0.00 H +ATOM 21 C ALA A 2 -3.340 0.649 6.824 1.00 0.00 C +ATOM 22 O ALA A 2 -3.608 -0.440 6.211 1.00 0.00 O +ATOM 23 N ALA A 3 -4.076 1.747 6.709 1.00 0.00 N +ATOM 24 H ALA A 3 -3.776 2.455 7.253 1.00 0.00 H +ATOM 25 CA ALA A 3 -5.434 1.800 6.217 1.00 0.00 C +ATOM 26 HA ALA A 3 -5.972 1.015 6.736 1.00 0.00 H +ATOM 27 CB ALA A 3 -5.861 3.155 6.788 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -5.109 3.961 6.457 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -6.752 3.396 6.389 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -5.965 3.026 7.894 1.00 0.00 H +ATOM 31 C ALA A 3 -5.635 1.657 4.650 1.00 0.00 C +ATOM 32 O ALA A 3 -6.580 2.180 4.016 1.00 0.00 O +ATOM 33 N ALA A 4 -4.753 0.875 4.101 1.00 0.00 N +ATOM 34 H ALA A 4 -4.224 0.246 4.703 1.00 0.00 H +ATOM 35 CA ALA A 4 -4.588 0.552 2.708 1.00 0.00 C +ATOM 36 HA ALA A 4 -3.665 0.053 2.603 1.00 0.00 H +ATOM 37 CB ALA A 4 -5.548 -0.584 2.301 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -6.568 -0.209 2.489 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -5.449 -0.948 1.284 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -5.493 -1.496 2.885 1.00 0.00 H +ATOM 41 C ALA A 4 -4.557 1.813 1.824 1.00 0.00 C +ATOM 42 O ALA A 4 -5.404 1.919 0.896 1.00 0.00 O +ATOM 43 N ALA A 5 -3.603 2.682 1.997 1.00 0.00 N +ATOM 44 H ALA A 5 -3.815 3.641 1.792 1.00 0.00 H +ATOM 45 CA ALA A 5 -2.129 2.421 2.209 1.00 0.00 C +ATOM 46 HA ALA A 5 -1.541 3.149 1.740 1.00 0.00 H +ATOM 47 CB ALA A 5 -1.825 2.371 3.695 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.144 1.396 4.177 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.765 2.407 3.718 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.171 3.292 4.257 1.00 0.00 H +ATOM 51 C ALA A 5 -1.671 1.225 1.404 1.00 0.00 C +ATOM 52 O ALA A 5 -1.503 0.087 1.974 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.728 1.343 0.173 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ARG B 1 -1.796 -1.628 -0.011 1.00 0.00 N +ATOM 56 H ARG B 1 -1.571 -2.505 0.479 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.729 -0.899 0.718 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.090 -1.396 -0.668 1.00 0.00 H +ATOM 59 CA ARG B 1 -3.091 -1.755 -0.716 1.00 0.00 C +ATOM 60 HA ARG B 1 -3.756 -2.225 -0.032 1.00 0.00 H +ATOM 61 CB ARG B 1 -3.777 -0.438 -1.152 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -3.964 0.209 -0.371 1.00 0.00 H +ATOM 63 HB3 ARG B 1 -3.279 0.089 -1.945 1.00 0.00 H +ATOM 64 CG ARG B 1 -5.245 -0.817 -1.611 1.00 0.00 C +ATOM 65 HG2 ARG B 1 -5.308 -1.471 -2.478 1.00 0.00 H +ATOM 66 HG3 ARG B 1 -5.793 -1.300 -0.797 1.00 0.00 H +ATOM 67 CD ARG B 1 -6.084 0.459 -1.965 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -5.778 1.252 -1.346 1.00 0.00 H +ATOM 69 HD3 ARG B 1 -6.046 0.742 -2.981 1.00 0.00 H +ATOM 70 NE ARG B 1 -7.593 0.253 -1.743 1.00 0.00 N +ATOM 71 HE ARG B 1 -8.042 0.083 -2.618 1.00 0.00 H +ATOM 72 CZ ARG B 1 -8.451 0.553 -0.775 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -7.964 0.978 0.343 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -7.008 1.251 0.416 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -8.516 0.949 1.126 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -9.698 0.103 -0.852 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -10.033 -0.430 -1.599 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -10.310 0.225 -0.031 1.00 0.00 H +ATOM 79 C ARG B 1 -2.854 -2.754 -1.847 1.00 0.00 C +ATOM 80 O ARG B 1 -3.308 -3.869 -1.761 1.00 0.00 O +ATOM 81 N ARG B 2 -1.963 -2.339 -2.774 1.00 0.00 N +ATOM 82 H ARG B 2 -1.548 -1.436 -2.587 1.00 0.00 H +ATOM 83 CA ARG B 2 -1.237 -3.061 -3.834 1.00 0.00 C +ATOM 84 HA ARG B 2 -0.719 -3.993 -3.413 1.00 0.00 H +ATOM 85 CB ARG B 2 -2.193 -3.492 -5.058 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -2.883 -2.688 -5.253 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -1.613 -3.396 -5.988 1.00 0.00 H +ATOM 88 CG ARG B 2 -2.870 -4.871 -5.110 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -3.469 -4.965 -4.247 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -3.491 -4.842 -5.947 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.910 -6.042 -5.146 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -1.146 -5.961 -4.324 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -2.653 -6.912 -4.934 1.00 0.00 H +ATOM 94 NE ARG B 2 -1.319 -6.319 -6.410 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.903 -6.641 -7.121 1.00 0.00 H +ATOM 96 CZ ARG B 2 -0.001 -6.146 -6.771 1.00 0.00 C +ATOM 97 NH1 ARG B 2 0.930 -5.687 -5.892 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.587 -5.665 -4.911 1.00 0.00 H +ATOM 99 HH12 ARG B 2 1.912 -5.618 -6.209 1.00 0.00 H +ATOM 100 NH2 ARG B 2 0.368 -6.334 -8.004 1.00 0.00 N +ATOM 101 HH21 ARG B 2 -0.269 -6.688 -8.708 1.00 0.00 H +ATOM 102 HH22 ARG B 2 1.312 -6.223 -8.253 1.00 0.00 H +ATOM 103 C ARG B 2 -0.047 -2.144 -4.224 1.00 0.00 C +ATOM 104 O ARG B 2 1.139 -2.441 -4.210 1.00 0.00 O +ATOM 105 N ARG B 3 -0.437 -0.917 -4.587 1.00 0.00 N +ATOM 106 H ARG B 3 -1.444 -0.881 -4.898 1.00 0.00 H +ATOM 107 CA ARG B 3 0.196 0.349 -4.246 1.00 0.00 C +ATOM 108 HA ARG B 3 0.948 0.536 -5.003 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.885 1.436 -4.313 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.466 1.300 -5.257 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -1.574 1.173 -3.481 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.493 2.922 -4.231 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.300 3.086 -4.886 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.253 3.510 -4.727 1.00 0.00 H +ATOM 115 CD ARG B 3 -0.132 3.444 -2.835 1.00 0.00 C +ATOM 116 HD2 ARG B 3 0.822 3.000 -2.448 1.00 0.00 H +ATOM 117 HD3 ARG B 3 0.110 4.501 -2.911 1.00 0.00 H +ATOM 118 NE ARG B 3 -1.300 3.189 -1.933 1.00 0.00 N +ATOM 119 HE ARG B 3 -1.285 2.287 -1.490 1.00 0.00 H +ATOM 120 CZ ARG B 3 -2.450 3.860 -1.733 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.729 4.917 -2.426 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -1.979 5.095 -3.128 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.517 5.476 -2.193 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -3.281 3.334 -0.888 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -2.968 2.665 -0.217 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -4.239 3.627 -0.817 1.00 0.00 H +ATOM 127 C ARG B 3 0.904 0.234 -2.862 1.00 0.00 C +ATOM 128 O ARG B 3 0.150 -0.003 -1.911 1.00 0.00 O +ATOM 129 N ARG B 4 2.134 0.486 -2.623 1.00 0.00 N +ATOM 130 H ARG B 4 2.430 0.781 -1.678 1.00 0.00 H +ATOM 131 CA ARG B 4 3.231 0.746 -3.486 1.00 0.00 C +ATOM 132 HA ARG B 4 4.052 0.981 -2.789 1.00 0.00 H +ATOM 133 CB ARG B 4 3.618 -0.454 -4.347 1.00 0.00 C +ATOM 134 HB2 ARG B 4 3.770 -1.351 -3.701 1.00 0.00 H +ATOM 135 HB3 ARG B 4 2.791 -0.644 -4.967 1.00 0.00 H +ATOM 136 CG ARG B 4 4.796 -0.266 -5.286 1.00 0.00 C +ATOM 137 HG2 ARG B 4 5.038 -1.296 -5.748 1.00 0.00 H +ATOM 138 HG3 ARG B 4 4.453 0.244 -6.103 1.00 0.00 H +ATOM 139 CD ARG B 4 6.012 0.274 -4.593 1.00 0.00 C +ATOM 140 HD2 ARG B 4 6.064 0.280 -3.478 1.00 0.00 H +ATOM 141 HD3 ARG B 4 6.857 -0.316 -4.970 1.00 0.00 H +ATOM 142 NE ARG B 4 6.348 1.714 -5.047 1.00 0.00 N +ATOM 143 HE ARG B 4 6.034 2.437 -4.414 1.00 0.00 H +ATOM 144 CZ ARG B 4 7.118 2.200 -5.994 1.00 0.00 C +ATOM 145 NH1 ARG B 4 7.648 1.444 -6.863 1.00 0.00 N +ATOM 146 HH11 ARG B 4 7.323 0.512 -6.923 1.00 0.00 H +ATOM 147 HH12 ARG B 4 8.044 1.895 -7.642 1.00 0.00 H +ATOM 148 NH2 ARG B 4 7.385 3.465 -6.103 1.00 0.00 N +ATOM 149 HH21 ARG B 4 8.025 3.711 -6.782 1.00 0.00 H +ATOM 150 HH22 ARG B 4 6.875 4.092 -5.513 1.00 0.00 H +ATOM 151 C ARG B 4 3.066 2.108 -4.260 1.00 0.00 C +ATOM 152 O ARG B 4 2.708 2.108 -5.444 1.00 0.00 O +ATOM 153 N ARG B 5 3.105 3.161 -3.554 1.00 0.00 N +ATOM 154 H ARG B 5 3.483 3.119 -2.593 1.00 0.00 H +ATOM 155 CA ARG B 5 3.556 4.428 -4.105 1.00 0.00 C +ATOM 156 HA ARG B 5 3.325 4.429 -5.203 1.00 0.00 H +ATOM 157 CB ARG B 5 2.834 5.659 -3.548 1.00 0.00 C +ATOM 158 HB2 ARG B 5 3.127 6.500 -4.189 1.00 0.00 H +ATOM 159 HB3 ARG B 5 1.823 5.552 -3.846 1.00 0.00 H +ATOM 160 CG ARG B 5 2.853 6.080 -2.061 1.00 0.00 C +ATOM 161 HG2 ARG B 5 2.037 6.731 -2.032 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.656 5.234 -1.461 1.00 0.00 H +ATOM 163 CD ARG B 5 4.125 6.724 -1.479 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.427 7.616 -2.067 1.00 0.00 H +ATOM 165 HD3 ARG B 5 3.940 7.057 -0.490 1.00 0.00 H +ATOM 166 NE ARG B 5 5.252 5.736 -1.358 1.00 0.00 N +ATOM 167 HE ARG B 5 5.715 5.447 -2.241 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.403 4.830 -0.420 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.794 4.906 0.728 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.328 5.736 0.883 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.997 4.177 1.431 1.00 0.00 H +ATOM 172 NH2 ARG B 5 6.160 3.805 -0.618 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.381 3.657 -1.589 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.897 2.950 -0.180 1.00 0.00 H +ATOM 175 C ARG B 5 5.129 4.484 -3.957 1.00 0.00 C +ATOM 176 O ARG B 5 5.624 3.659 -3.196 1.00 0.00 O +ATOM 177 OXT ARG B 5 5.838 5.198 -4.679 1.00 0.00 O +TER 178 ARG B 5 +ATOM 179 N ASN C 1 4.884 -7.500 1.787 1.00 0.00 N +ATOM 180 H ASN C 1 4.901 -7.600 0.775 1.00 0.00 H +ATOM 181 H2 ASN C 1 5.187 -8.308 2.272 1.00 0.00 H +ATOM 182 H3 ASN C 1 5.502 -6.758 1.964 1.00 0.00 H +ATOM 183 CA ASN C 1 3.461 -7.122 2.210 1.00 0.00 C +ATOM 184 HA ASN C 1 2.709 -7.860 2.067 1.00 0.00 H +ATOM 185 CB ASN C 1 3.506 -6.766 3.703 1.00 0.00 C +ATOM 186 HB2 ASN C 1 3.885 -7.644 4.222 1.00 0.00 H +ATOM 187 HB3 ASN C 1 4.266 -6.074 3.942 1.00 0.00 H +ATOM 188 CG ASN C 1 2.135 -6.397 4.367 1.00 0.00 C +ATOM 189 OD1 ASN C 1 1.077 -6.510 3.730 1.00 0.00 O +ATOM 190 ND2 ASN C 1 2.162 -6.115 5.653 1.00 0.00 N +ATOM 191 HD21 ASN C 1 1.375 -6.029 6.344 1.00 0.00 H +ATOM 192 HD22 ASN C 1 3.069 -6.027 6.097 1.00 0.00 H +ATOM 193 C ASN C 1 3.002 -5.895 1.314 1.00 0.00 C +ATOM 194 O ASN C 1 3.716 -5.221 0.683 1.00 0.00 O +ATOM 195 N ASN C 2 1.686 -5.591 1.248 1.00 0.00 N +ATOM 196 H ASN C 2 1.102 -6.045 1.982 1.00 0.00 H +ATOM 197 CA ASN C 2 1.104 -4.571 0.479 1.00 0.00 C +ATOM 198 HA ASN C 2 1.864 -3.725 0.367 1.00 0.00 H +ATOM 199 CB ASN C 2 0.602 -5.066 -0.864 1.00 0.00 C +ATOM 200 HB2 ASN C 2 0.099 -5.951 -0.699 1.00 0.00 H +ATOM 201 HB3 ASN C 2 -0.130 -4.356 -1.212 1.00 0.00 H +ATOM 202 CG ASN C 2 1.504 -5.319 -2.037 1.00 0.00 C +ATOM 203 OD1 ASN C 2 1.045 -5.789 -3.098 1.00 0.00 O +ATOM 204 ND2 ASN C 2 2.728 -5.004 -1.845 1.00 0.00 N +ATOM 205 HD21 ASN C 2 3.319 -5.240 -2.593 1.00 0.00 H +ATOM 206 HD22 ASN C 2 3.157 -4.783 -0.921 1.00 0.00 H +ATOM 207 C ASN C 2 -0.017 -3.965 1.346 1.00 0.00 C +ATOM 208 O ASN C 2 -1.200 -4.205 1.050 1.00 0.00 O +ATOM 209 N ASN C 3 0.193 -3.310 2.512 1.00 0.00 N +ATOM 210 H ASN C 3 -0.740 -3.256 3.012 1.00 0.00 H +ATOM 211 CA ASN C 3 1.291 -2.494 3.074 1.00 0.00 C +ATOM 212 HA ASN C 3 1.119 -1.502 2.694 1.00 0.00 H +ATOM 213 CB ASN C 3 1.068 -2.525 4.607 1.00 0.00 C +ATOM 214 HB2 ASN C 3 1.318 -3.479 5.086 1.00 0.00 H +ATOM 215 HB3 ASN C 3 1.858 -1.855 5.052 1.00 0.00 H +ATOM 216 CG ASN C 3 -0.305 -2.107 5.093 1.00 0.00 C +ATOM 217 OD1 ASN C 3 -0.644 -2.357 6.248 1.00 0.00 O +ATOM 218 ND2 ASN C 3 -1.286 -1.467 4.410 1.00 0.00 N +ATOM 219 HD21 ASN C 3 -2.108 -1.275 4.987 1.00 0.00 H +ATOM 220 HD22 ASN C 3 -1.145 -1.020 3.546 1.00 0.00 H +ATOM 221 C ASN C 3 2.668 -2.985 2.693 1.00 0.00 C +ATOM 222 O ASN C 3 3.234 -3.774 3.414 1.00 0.00 O +ATOM 223 N ASN C 4 3.419 -2.416 1.749 1.00 0.00 N +ATOM 224 H ASN C 4 4.232 -2.917 1.565 1.00 0.00 H +ATOM 225 CA ASN C 4 3.259 -1.148 0.958 1.00 0.00 C +ATOM 226 HA ASN C 4 3.823 -0.342 1.508 1.00 0.00 H +ATOM 227 CB ASN C 4 3.952 -1.247 -0.414 1.00 0.00 C +ATOM 228 HB2 ASN C 4 3.372 -1.956 -1.010 1.00 0.00 H +ATOM 229 HB3 ASN C 4 4.001 -0.263 -0.967 1.00 0.00 H +ATOM 230 CG ASN C 4 5.332 -1.789 -0.368 1.00 0.00 C +ATOM 231 OD1 ASN C 4 5.604 -2.886 -0.764 1.00 0.00 O +ATOM 232 ND2 ASN C 4 6.282 -1.015 0.169 1.00 0.00 N +ATOM 233 HD21 ASN C 4 7.277 -1.312 -0.139 1.00 0.00 H +ATOM 234 HD22 ASN C 4 6.200 -0.076 0.459 1.00 0.00 H +ATOM 235 C ASN C 4 1.885 -0.637 0.786 1.00 0.00 C +ATOM 236 O ASN C 4 1.107 -1.500 0.383 1.00 0.00 O +ATOM 237 N ASN C 5 1.539 0.645 1.034 1.00 0.00 N +ATOM 238 H ASN C 5 0.603 0.724 1.057 1.00 0.00 H +ATOM 239 CA ASN C 5 2.338 1.833 1.376 1.00 0.00 C +ATOM 240 HA ASN C 5 1.682 2.720 1.263 1.00 0.00 H +ATOM 241 CB ASN C 5 2.885 1.867 2.809 1.00 0.00 C +ATOM 242 HB2 ASN C 5 3.642 1.128 3.008 1.00 0.00 H +ATOM 243 HB3 ASN C 5 3.363 2.824 2.953 1.00 0.00 H +ATOM 244 CG ASN C 5 1.934 1.783 3.905 1.00 0.00 C +ATOM 245 OD1 ASN C 5 1.520 0.720 4.214 1.00 0.00 O +ATOM 246 ND2 ASN C 5 1.532 2.946 4.516 1.00 0.00 N +ATOM 247 HD21 ASN C 5 0.935 2.842 5.335 1.00 0.00 H +ATOM 248 HD22 ASN C 5 1.871 3.797 4.314 1.00 0.00 H +ATOM 249 C ASN C 5 3.443 2.092 0.336 1.00 0.00 C +ATOM 250 O ASN C 5 4.632 1.898 0.624 1.00 0.00 O +ATOM 251 OXT ASN C 5 3.101 2.404 -0.770 1.00 0.00 O +TER 252 ASN C 5 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -3.073 -4.011 10.074 1.00 0.00 N +ATOM 2 H ALA A 1 -2.620 -3.445 10.842 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.808 -4.979 10.092 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.105 -3.890 10.118 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.637 -3.379 8.768 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.573 -3.535 8.683 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.425 -3.925 7.591 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.473 -3.780 7.710 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.005 -3.583 6.666 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.313 -4.970 7.532 1.00 0.00 H +ATOM 11 C ALA A 1 -2.808 -1.886 8.861 1.00 0.00 C +ATOM 12 O ALA A 1 -3.754 -1.395 9.511 1.00 0.00 O +ATOM 13 N ALA A 2 -1.975 -1.022 8.279 1.00 0.00 N +ATOM 14 H ALA A 2 -1.195 -1.362 7.701 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.299 0.370 8.006 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.694 0.879 8.907 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.132 1.181 7.424 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.971 0.783 6.409 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.449 2.210 7.347 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.167 1.044 7.923 1.00 0.00 H +ATOM 21 C ALA A 2 -3.443 0.478 6.898 1.00 0.00 C +ATOM 22 O ALA A 2 -3.625 -0.522 6.160 1.00 0.00 O +ATOM 23 N ALA A 3 -4.168 1.538 6.696 1.00 0.00 N +ATOM 24 H ALA A 3 -3.956 2.341 7.250 1.00 0.00 H +ATOM 25 CA ALA A 3 -5.454 1.658 5.992 1.00 0.00 C +ATOM 26 HA ALA A 3 -6.103 0.985 6.498 1.00 0.00 H +ATOM 27 CB ALA A 3 -5.926 3.083 6.367 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -5.112 3.763 6.017 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -6.887 3.366 5.813 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -6.309 3.167 7.456 1.00 0.00 H +ATOM 31 C ALA A 3 -5.572 1.372 4.537 1.00 0.00 C +ATOM 32 O ALA A 3 -6.547 1.741 3.901 1.00 0.00 O +ATOM 33 N ALA A 4 -4.598 0.702 3.908 1.00 0.00 N +ATOM 34 H ALA A 4 -3.861 0.312 4.479 1.00 0.00 H +ATOM 35 CA ALA A 4 -4.619 0.465 2.472 1.00 0.00 C +ATOM 36 HA ALA A 4 -3.658 0.110 2.275 1.00 0.00 H +ATOM 37 CB ALA A 4 -5.595 -0.682 2.205 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -6.644 -0.503 2.502 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -5.733 -0.808 1.124 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -5.224 -1.567 2.691 1.00 0.00 H +ATOM 41 C ALA A 4 -4.755 1.718 1.591 1.00 0.00 C +ATOM 42 O ALA A 4 -5.747 1.877 0.860 1.00 0.00 O +ATOM 43 N ALA A 5 -3.903 2.761 1.657 1.00 0.00 N +ATOM 44 H ALA A 5 -4.231 3.669 1.277 1.00 0.00 H +ATOM 45 CA ALA A 5 -2.476 2.626 1.889 1.00 0.00 C +ATOM 46 HA ALA A 5 -2.006 3.523 1.391 1.00 0.00 H +ATOM 47 CB ALA A 5 -2.123 2.712 3.342 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.318 1.763 3.864 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -1.038 2.895 3.445 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.628 3.546 3.790 1.00 0.00 H +ATOM 51 C ALA A 5 -1.734 1.516 1.139 1.00 0.00 C +ATOM 52 O ALA A 5 -1.266 0.468 1.689 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.893 1.609 -0.085 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ARG B 1 -1.671 -1.118 -0.442 1.00 0.00 N +ATOM 56 H ARG B 1 -1.135 -1.866 -0.057 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.815 -0.422 0.252 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.106 -0.591 -1.076 1.00 0.00 H +ATOM 59 CA ARG B 1 -2.928 -1.643 -1.002 1.00 0.00 C +ATOM 60 HA ARG B 1 -3.302 -2.250 -0.219 1.00 0.00 H +ATOM 61 CB ARG B 1 -3.880 -0.488 -1.375 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -3.951 0.098 -0.472 1.00 0.00 H +ATOM 63 HB3 ARG B 1 -3.426 0.139 -2.165 1.00 0.00 H +ATOM 64 CG ARG B 1 -5.287 -0.958 -1.751 1.00 0.00 C +ATOM 65 HG2 ARG B 1 -5.250 -1.653 -2.599 1.00 0.00 H +ATOM 66 HG3 ARG B 1 -5.622 -1.617 -0.898 1.00 0.00 H +ATOM 67 CD ARG B 1 -6.369 0.087 -1.979 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -6.183 0.974 -1.286 1.00 0.00 H +ATOM 69 HD3 ARG B 1 -6.258 0.521 -2.992 1.00 0.00 H +ATOM 70 NE ARG B 1 -7.743 -0.367 -1.827 1.00 0.00 N +ATOM 71 HE ARG B 1 -8.038 -1.086 -2.461 1.00 0.00 H +ATOM 72 CZ ARG B 1 -8.499 -0.095 -0.822 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -8.104 0.610 0.174 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -7.246 1.126 0.118 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -8.822 0.786 0.864 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -9.695 -0.567 -0.831 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -10.005 -1.082 -1.581 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -10.312 -0.347 -0.157 1.00 0.00 H +ATOM 79 C ARG B 1 -2.591 -2.501 -2.202 1.00 0.00 C +ATOM 80 O ARG B 1 -2.719 -3.732 -2.156 1.00 0.00 O +ATOM 81 N ARG B 2 -2.254 -1.907 -3.353 1.00 0.00 N +ATOM 82 H ARG B 2 -2.297 -0.939 -3.372 1.00 0.00 H +ATOM 83 CA ARG B 2 -1.424 -2.607 -4.429 1.00 0.00 C +ATOM 84 HA ARG B 2 -1.008 -3.429 -3.907 1.00 0.00 H +ATOM 85 CB ARG B 2 -2.223 -3.250 -5.571 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -3.095 -2.498 -5.768 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -1.631 -3.376 -6.482 1.00 0.00 H +ATOM 88 CG ARG B 2 -2.920 -4.614 -5.232 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -3.682 -4.381 -4.499 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -3.487 -5.003 -6.073 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.961 -5.725 -4.855 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -1.342 -5.329 -4.122 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -2.569 -6.579 -4.425 1.00 0.00 H +ATOM 94 NE ARG B 2 -1.227 -6.214 -6.022 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.570 -7.084 -6.400 1.00 0.00 H +ATOM 96 CZ ARG B 2 -0.104 -5.764 -6.521 1.00 0.00 C +ATOM 97 NH1 ARG B 2 0.552 -4.726 -6.099 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.309 -4.332 -5.238 1.00 0.00 H +ATOM 99 HH12 ARG B 2 1.368 -4.396 -6.569 1.00 0.00 H +ATOM 100 NH2 ARG B 2 0.387 -6.393 -7.506 1.00 0.00 N +ATOM 101 HH21 ARG B 2 -0.073 -7.233 -7.930 1.00 0.00 H +ATOM 102 HH22 ARG B 2 1.312 -6.304 -7.832 1.00 0.00 H +ATOM 103 C ARG B 2 -0.195 -1.739 -4.758 1.00 0.00 C +ATOM 104 O ARG B 2 0.886 -2.116 -4.305 1.00 0.00 O +ATOM 105 N ARG B 3 -0.509 -0.481 -5.158 1.00 0.00 N +ATOM 106 H ARG B 3 -1.446 -0.405 -5.351 1.00 0.00 H +ATOM 107 CA ARG B 3 0.143 0.733 -4.678 1.00 0.00 C +ATOM 108 HA ARG B 3 1.078 0.864 -5.173 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.855 1.877 -4.900 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.054 1.954 -5.968 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -1.779 1.702 -4.310 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.357 3.326 -4.524 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.497 3.481 -5.186 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.125 4.008 -4.847 1.00 0.00 H +ATOM 115 CD ARG B 3 -0.100 3.780 -2.992 1.00 0.00 C +ATOM 116 HD2 ARG B 3 0.708 3.169 -2.497 1.00 0.00 H +ATOM 117 HD3 ARG B 3 0.210 4.860 -2.921 1.00 0.00 H +ATOM 118 NE ARG B 3 -1.293 3.462 -2.201 1.00 0.00 N +ATOM 119 HE ARG B 3 -1.196 2.687 -1.565 1.00 0.00 H +ATOM 120 CZ ARG B 3 -2.400 4.155 -2.213 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.589 5.239 -2.924 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -1.807 5.582 -3.432 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.484 5.670 -2.911 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -3.367 3.751 -1.467 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -3.139 2.956 -0.877 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -4.192 4.296 -1.272 1.00 0.00 H +ATOM 127 C ARG B 3 0.448 0.576 -3.227 1.00 0.00 C +ATOM 128 O ARG B 3 -0.534 0.379 -2.494 1.00 0.00 O +ATOM 129 N ARG B 4 1.700 0.787 -2.761 1.00 0.00 N +ATOM 130 H ARG B 4 1.772 0.761 -1.736 1.00 0.00 H +ATOM 131 CA ARG B 4 2.985 0.959 -3.445 1.00 0.00 C +ATOM 132 HA ARG B 4 3.767 1.098 -2.656 1.00 0.00 H +ATOM 133 CB ARG B 4 3.451 -0.381 -4.090 1.00 0.00 C +ATOM 134 HB2 ARG B 4 3.509 -1.206 -3.343 1.00 0.00 H +ATOM 135 HB3 ARG B 4 2.733 -0.748 -4.862 1.00 0.00 H +ATOM 136 CG ARG B 4 4.762 -0.353 -4.821 1.00 0.00 C +ATOM 137 HG2 ARG B 4 4.848 -1.349 -5.278 1.00 0.00 H +ATOM 138 HG3 ARG B 4 4.692 0.285 -5.744 1.00 0.00 H +ATOM 139 CD ARG B 4 5.944 0.062 -3.953 1.00 0.00 C +ATOM 140 HD2 ARG B 4 5.684 -0.008 -2.867 1.00 0.00 H +ATOM 141 HD3 ARG B 4 6.698 -0.664 -4.061 1.00 0.00 H +ATOM 142 NE ARG B 4 6.461 1.361 -4.322 1.00 0.00 N +ATOM 143 HE ARG B 4 6.021 2.144 -3.829 1.00 0.00 H +ATOM 144 CZ ARG B 4 7.319 1.662 -5.297 1.00 0.00 C +ATOM 145 NH1 ARG B 4 7.882 0.790 -6.022 1.00 0.00 N +ATOM 146 HH11 ARG B 4 7.766 -0.182 -5.815 1.00 0.00 H +ATOM 147 HH12 ARG B 4 8.303 1.089 -6.847 1.00 0.00 H +ATOM 148 NH2 ARG B 4 7.537 2.930 -5.545 1.00 0.00 N +ATOM 149 HH21 ARG B 4 8.301 3.323 -6.068 1.00 0.00 H +ATOM 150 HH22 ARG B 4 6.948 3.668 -5.096 1.00 0.00 H +ATOM 151 C ARG B 4 3.039 2.243 -4.246 1.00 0.00 C +ATOM 152 O ARG B 4 3.031 2.215 -5.500 1.00 0.00 O +ATOM 153 N ARG B 5 3.044 3.369 -3.560 1.00 0.00 N +ATOM 154 H ARG B 5 3.035 3.170 -2.574 1.00 0.00 H +ATOM 155 CA ARG B 5 3.717 4.595 -4.057 1.00 0.00 C +ATOM 156 HA ARG B 5 3.578 4.635 -5.140 1.00 0.00 H +ATOM 157 CB ARG B 5 3.066 5.888 -3.598 1.00 0.00 C +ATOM 158 HB2 ARG B 5 3.590 6.820 -4.001 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.097 5.979 -4.086 1.00 0.00 H +ATOM 160 CG ARG B 5 2.807 6.092 -2.114 1.00 0.00 C +ATOM 161 HG2 ARG B 5 1.865 6.555 -1.971 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.636 5.157 -1.643 1.00 0.00 H +ATOM 163 CD ARG B 5 4.019 6.701 -1.429 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.290 7.619 -1.917 1.00 0.00 H +ATOM 165 HD3 ARG B 5 3.684 7.036 -0.376 1.00 0.00 H +ATOM 166 NE ARG B 5 5.271 5.891 -1.300 1.00 0.00 N +ATOM 167 HE ARG B 5 5.655 5.684 -2.202 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.676 5.167 -0.322 1.00 0.00 C +ATOM 169 NH1 ARG B 5 5.575 5.565 0.934 1.00 0.00 N +ATOM 170 HH11 ARG B 5 5.103 6.397 1.190 1.00 0.00 H +ATOM 171 HH12 ARG B 5 6.175 5.039 1.552 1.00 0.00 H +ATOM 172 NH2 ARG B 5 6.389 4.166 -0.473 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.426 3.781 -1.428 1.00 0.00 H +ATOM 174 HH22 ARG B 5 6.199 3.447 0.255 1.00 0.00 H +ATOM 175 C ARG B 5 5.205 4.459 -3.932 1.00 0.00 C +ATOM 176 O ARG B 5 5.519 3.591 -3.070 1.00 0.00 O +ATOM 177 OXT ARG B 5 6.060 4.972 -4.696 1.00 0.00 O +TER 178 ARG B 5 +ATOM 179 N ASN C 1 3.828 -8.050 1.911 1.00 0.00 N +ATOM 180 H ASN C 1 4.005 -8.034 0.926 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.777 -9.066 2.172 1.00 0.00 H +ATOM 182 H3 ASN C 1 4.592 -7.612 2.393 1.00 0.00 H +ATOM 183 CA ASN C 1 2.488 -7.382 2.209 1.00 0.00 C +ATOM 184 HA ASN C 1 1.676 -8.015 1.795 1.00 0.00 H +ATOM 185 CB ASN C 1 2.419 -7.068 3.690 1.00 0.00 C +ATOM 186 HB2 ASN C 1 2.706 -7.962 4.218 1.00 0.00 H +ATOM 187 HB3 ASN C 1 3.159 -6.270 3.879 1.00 0.00 H +ATOM 188 CG ASN C 1 1.011 -6.536 4.080 1.00 0.00 C +ATOM 189 OD1 ASN C 1 0.005 -6.873 3.524 1.00 0.00 O +ATOM 190 ND2 ASN C 1 0.896 -5.636 5.046 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -0.066 -5.404 5.303 1.00 0.00 H +ATOM 192 HD22 ASN C 1 1.735 -5.302 5.480 1.00 0.00 H +ATOM 193 C ASN C 1 2.334 -6.122 1.369 1.00 0.00 C +ATOM 194 O ASN C 1 3.253 -5.716 0.711 1.00 0.00 O +ATOM 195 N ASN C 2 1.115 -5.510 1.316 1.00 0.00 N +ATOM 196 H ASN C 2 0.350 -5.857 1.887 1.00 0.00 H +ATOM 197 CA ASN C 2 0.904 -4.319 0.531 1.00 0.00 C +ATOM 198 HA ASN C 2 1.856 -3.746 0.396 1.00 0.00 H +ATOM 199 CB ASN C 2 0.382 -4.778 -0.947 1.00 0.00 C +ATOM 200 HB2 ASN C 2 -0.046 -5.848 -0.883 1.00 0.00 H +ATOM 201 HB3 ASN C 2 -0.430 -4.092 -1.244 1.00 0.00 H +ATOM 202 CG ASN C 2 1.323 -4.751 -2.201 1.00 0.00 C +ATOM 203 OD1 ASN C 2 0.879 -4.924 -3.354 1.00 0.00 O +ATOM 204 ND2 ASN C 2 2.604 -4.606 -2.030 1.00 0.00 N +ATOM 205 HD21 ASN C 2 3.211 -4.413 -2.856 1.00 0.00 H +ATOM 206 HD22 ASN C 2 2.999 -4.595 -1.101 1.00 0.00 H +ATOM 207 C ASN C 2 -0.137 -3.496 1.301 1.00 0.00 C +ATOM 208 O ASN C 2 -1.276 -3.563 0.909 1.00 0.00 O +ATOM 209 N ASN C 3 0.190 -2.819 2.425 1.00 0.00 N +ATOM 210 H ASN C 3 -0.643 -2.666 2.986 1.00 0.00 H +ATOM 211 CA ASN C 3 1.446 -2.200 3.003 1.00 0.00 C +ATOM 212 HA ASN C 3 1.484 -1.159 2.715 1.00 0.00 H +ATOM 213 CB ASN C 3 1.273 -2.069 4.542 1.00 0.00 C +ATOM 214 HB2 ASN C 3 1.641 -3.016 4.923 1.00 0.00 H +ATOM 215 HB3 ASN C 3 1.862 -1.249 4.854 1.00 0.00 H +ATOM 216 CG ASN C 3 -0.076 -1.827 5.068 1.00 0.00 C +ATOM 217 OD1 ASN C 3 -0.534 -2.370 6.016 1.00 0.00 O +ATOM 218 ND2 ASN C 3 -0.983 -1.057 4.430 1.00 0.00 N +ATOM 219 HD21 ASN C 3 -1.934 -1.060 4.770 1.00 0.00 H +ATOM 220 HD22 ASN C 3 -0.684 -0.400 3.731 1.00 0.00 H +ATOM 221 C ASN C 3 2.753 -2.899 2.546 1.00 0.00 C +ATOM 222 O ASN C 3 3.062 -4.014 3.035 1.00 0.00 O +ATOM 223 N ASN C 4 3.508 -2.322 1.574 1.00 0.00 N +ATOM 224 H ASN C 4 4.445 -2.742 1.514 1.00 0.00 H +ATOM 225 CA ASN C 4 3.456 -0.945 0.947 1.00 0.00 C +ATOM 226 HA ASN C 4 3.914 -0.132 1.561 1.00 0.00 H +ATOM 227 CB ASN C 4 4.280 -1.018 -0.297 1.00 0.00 C +ATOM 228 HB2 ASN C 4 3.907 -1.861 -0.924 1.00 0.00 H +ATOM 229 HB3 ASN C 4 4.269 -0.087 -0.781 1.00 0.00 H +ATOM 230 CG ASN C 4 5.736 -1.234 0.006 1.00 0.00 C +ATOM 231 OD1 ASN C 4 6.079 -2.455 0.010 1.00 0.00 O +ATOM 232 ND2 ASN C 4 6.550 -0.182 -0.024 1.00 0.00 N +ATOM 233 HD21 ASN C 4 7.560 -0.366 -0.033 1.00 0.00 H +ATOM 234 HD22 ASN C 4 6.075 0.692 -0.021 1.00 0.00 H +ATOM 235 C ASN C 4 2.047 -0.564 0.486 1.00 0.00 C +ATOM 236 O ASN C 4 1.409 -1.325 -0.297 1.00 0.00 O +ATOM 237 N ASN C 5 1.634 0.669 0.822 1.00 0.00 N +ATOM 238 H ASN C 5 0.614 0.868 0.731 1.00 0.00 H +ATOM 239 CA ASN C 5 2.305 1.983 1.187 1.00 0.00 C +ATOM 240 HA ASN C 5 1.512 2.732 1.003 1.00 0.00 H +ATOM 241 CB ASN C 5 2.738 2.036 2.701 1.00 0.00 C +ATOM 242 HB2 ASN C 5 3.421 1.207 2.917 1.00 0.00 H +ATOM 243 HB3 ASN C 5 3.369 2.955 2.797 1.00 0.00 H +ATOM 244 CG ASN C 5 1.664 2.115 3.781 1.00 0.00 C +ATOM 245 OD1 ASN C 5 1.246 1.091 4.311 1.00 0.00 O +ATOM 246 ND2 ASN C 5 1.449 3.309 4.292 1.00 0.00 N +ATOM 247 HD21 ASN C 5 0.948 3.367 5.147 1.00 0.00 H +ATOM 248 HD22 ASN C 5 1.861 4.183 4.014 1.00 0.00 H +ATOM 249 C ASN C 5 3.393 2.355 0.142 1.00 0.00 C +ATOM 250 O ASN C 5 4.619 2.144 0.310 1.00 0.00 O +ATOM 251 OXT ASN C 5 2.925 2.905 -0.898 1.00 0.00 O +TER 252 ASN C 5 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -2.764 -3.438 9.952 1.00 0.00 N +ATOM 2 H ALA A 1 -2.088 -3.234 10.638 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.986 -4.428 9.897 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.569 -2.898 10.309 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.274 -2.936 8.689 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.227 -3.156 8.658 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.012 -3.451 7.460 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.029 -3.087 7.461 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.557 -2.924 6.567 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.863 -4.512 7.360 1.00 0.00 H +ATOM 11 C ALA A 1 -2.441 -1.389 8.847 1.00 0.00 C +ATOM 12 O ALA A 1 -3.248 -0.913 9.639 1.00 0.00 O +ATOM 13 N ALA A 2 -1.605 -0.657 8.022 1.00 0.00 N +ATOM 14 H ALA A 2 -0.838 -1.206 7.454 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.020 0.710 7.590 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.307 1.155 8.527 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.875 1.576 6.922 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.714 1.103 5.911 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.295 2.538 6.823 1.00 0.00 H +ATOM 20 HB3 ALA A 2 0.073 1.641 7.482 1.00 0.00 H +ATOM 21 C ALA A 2 -3.301 0.591 6.747 1.00 0.00 C +ATOM 22 O ALA A 2 -3.498 -0.436 6.046 1.00 0.00 O +ATOM 23 N ALA A 3 -4.203 1.565 6.714 1.00 0.00 N +ATOM 24 H ALA A 3 -4.035 2.383 7.301 1.00 0.00 H +ATOM 25 CA ALA A 3 -5.527 1.552 6.149 1.00 0.00 C +ATOM 26 HA ALA A 3 -6.188 0.943 6.794 1.00 0.00 H +ATOM 27 CB ALA A 3 -5.879 3.063 6.430 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -5.453 3.716 5.666 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -6.984 3.209 6.475 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -5.508 3.345 7.421 1.00 0.00 H +ATOM 31 C ALA A 3 -5.768 1.208 4.648 1.00 0.00 C +ATOM 32 O ALA A 3 -6.873 1.464 4.154 1.00 0.00 O +ATOM 33 N ALA A 4 -4.793 0.680 3.956 1.00 0.00 N +ATOM 34 H ALA A 4 -3.976 0.373 4.524 1.00 0.00 H +ATOM 35 CA ALA A 4 -4.832 0.281 2.560 1.00 0.00 C +ATOM 36 HA ALA A 4 -3.817 -0.067 2.357 1.00 0.00 H +ATOM 37 CB ALA A 4 -5.742 -0.936 2.405 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -6.706 -0.639 2.825 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -5.824 -1.230 1.318 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -5.389 -1.827 2.920 1.00 0.00 H +ATOM 41 C ALA A 4 -5.127 1.490 1.633 1.00 0.00 C +ATOM 42 O ALA A 4 -6.162 1.496 1.006 1.00 0.00 O +ATOM 43 N ALA A 5 -4.409 2.648 1.702 1.00 0.00 N +ATOM 44 H ALA A 5 -4.851 3.494 1.290 1.00 0.00 H +ATOM 45 CA ALA A 5 -2.907 2.806 1.800 1.00 0.00 C +ATOM 46 HA ALA A 5 -2.679 3.758 1.295 1.00 0.00 H +ATOM 47 CB ALA A 5 -2.419 2.943 3.184 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.514 2.041 3.698 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -1.370 3.188 3.049 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.973 3.773 3.622 1.00 0.00 H +ATOM 51 C ALA A 5 -2.222 1.649 0.983 1.00 0.00 C +ATOM 52 O ALA A 5 -1.691 0.700 1.619 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.288 1.657 -0.268 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ARG B 1 -1.842 -1.080 -0.471 1.00 0.00 N +ATOM 56 H ARG B 1 -1.100 -1.762 -0.497 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.853 -0.692 0.488 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.470 -0.371 -1.128 1.00 0.00 H +ATOM 59 CA ARG B 1 -3.083 -1.820 -0.857 1.00 0.00 C +ATOM 60 HA ARG B 1 -3.365 -2.517 -0.041 1.00 0.00 H +ATOM 61 CB ARG B 1 -4.281 -0.857 -1.027 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -4.413 -0.318 -0.096 1.00 0.00 H +ATOM 63 HB3 ARG B 1 -4.047 -0.116 -1.761 1.00 0.00 H +ATOM 64 CG ARG B 1 -5.640 -1.566 -1.509 1.00 0.00 C +ATOM 65 HG2 ARG B 1 -5.494 -2.148 -2.377 1.00 0.00 H +ATOM 66 HG3 ARG B 1 -6.063 -2.302 -0.815 1.00 0.00 H +ATOM 67 CD ARG B 1 -6.751 -0.513 -1.805 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -6.650 0.442 -1.287 1.00 0.00 H +ATOM 69 HD3 ARG B 1 -6.756 -0.169 -2.859 1.00 0.00 H +ATOM 70 NE ARG B 1 -8.038 -1.024 -1.436 1.00 0.00 N +ATOM 71 HE ARG B 1 -8.386 -1.743 -2.074 1.00 0.00 H +ATOM 72 CZ ARG B 1 -8.711 -0.896 -0.325 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -8.405 -0.067 0.621 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -7.585 0.503 0.439 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -9.077 0.073 1.364 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -9.795 -1.577 -0.153 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -10.057 -2.286 -0.791 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -10.312 -1.418 0.700 1.00 0.00 H +ATOM 79 C ARG B 1 -2.776 -2.575 -2.168 1.00 0.00 C +ATOM 80 O ARG B 1 -2.834 -3.818 -2.098 1.00 0.00 O +ATOM 81 N ARG B 2 -2.287 -1.871 -3.189 1.00 0.00 N +ATOM 82 H ARG B 2 -2.167 -0.887 -3.125 1.00 0.00 H +ATOM 83 CA ARG B 2 -1.602 -2.556 -4.307 1.00 0.00 C +ATOM 84 HA ARG B 2 -1.112 -3.448 -3.841 1.00 0.00 H +ATOM 85 CB ARG B 2 -2.587 -2.899 -5.450 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -3.092 -1.948 -5.590 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.076 -3.073 -6.369 1.00 0.00 H +ATOM 88 CG ARG B 2 -3.561 -4.100 -5.223 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -4.224 -3.915 -4.343 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -4.134 -4.285 -6.100 1.00 0.00 H +ATOM 91 CD ARG B 2 -2.807 -5.433 -4.855 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.062 -5.257 -4.041 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -3.501 -6.145 -4.533 1.00 0.00 H +ATOM 94 NE ARG B 2 -2.082 -5.973 -6.020 1.00 0.00 N +ATOM 95 HE ARG B 2 -2.602 -6.606 -6.609 1.00 0.00 H +ATOM 96 CZ ARG B 2 -0.834 -5.630 -6.483 1.00 0.00 C +ATOM 97 NH1 ARG B 2 0.012 -4.825 -5.907 1.00 0.00 N +ATOM 98 HH11 ARG B 2 -0.107 -4.764 -4.909 1.00 0.00 H +ATOM 99 HH12 ARG B 2 0.882 -4.527 -6.287 1.00 0.00 H +ATOM 100 NH2 ARG B 2 -0.355 -6.192 -7.521 1.00 0.00 N +ATOM 101 HH21 ARG B 2 -0.882 -6.805 -8.056 1.00 0.00 H +ATOM 102 HH22 ARG B 2 0.486 -5.904 -7.928 1.00 0.00 H +ATOM 103 C ARG B 2 -0.522 -1.685 -4.895 1.00 0.00 C +ATOM 104 O ARG B 2 0.605 -2.043 -5.065 1.00 0.00 O +ATOM 105 N ARG B 3 -0.886 -0.397 -4.995 1.00 0.00 N +ATOM 106 H ARG B 3 -1.819 -0.215 -4.887 1.00 0.00 H +ATOM 107 CA ARG B 3 0.030 0.702 -4.697 1.00 0.00 C +ATOM 108 HA ARG B 3 0.781 0.703 -5.487 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.822 1.899 -4.736 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.211 1.889 -5.772 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -1.777 1.788 -4.227 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.234 3.309 -4.505 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.708 3.245 -5.021 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -0.835 4.057 -4.942 1.00 0.00 H +ATOM 115 CD ARG B 3 0.049 3.603 -3.045 1.00 0.00 C +ATOM 116 HD2 ARG B 3 0.693 2.839 -2.580 1.00 0.00 H +ATOM 117 HD3 ARG B 3 0.709 4.498 -3.037 1.00 0.00 H +ATOM 118 NE ARG B 3 -1.127 3.625 -2.193 1.00 0.00 N +ATOM 119 HE ARG B 3 -1.380 2.838 -1.584 1.00 0.00 H +ATOM 120 CZ ARG B 3 -2.075 4.548 -2.042 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.066 5.710 -2.737 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -1.294 6.004 -3.319 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -2.884 6.329 -2.708 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -3.138 4.215 -1.353 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -3.260 3.305 -0.979 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -3.776 4.872 -1.090 1.00 0.00 H +ATOM 127 C ARG B 3 0.479 0.487 -3.205 1.00 0.00 C +ATOM 128 O ARG B 3 -0.398 0.251 -2.382 1.00 0.00 O +ATOM 129 N ARG B 4 1.800 0.509 -2.882 1.00 0.00 N +ATOM 130 H ARG B 4 1.981 0.779 -1.890 1.00 0.00 H +ATOM 131 CA ARG B 4 3.048 0.716 -3.662 1.00 0.00 C +ATOM 132 HA ARG B 4 3.813 0.841 -2.836 1.00 0.00 H +ATOM 133 CB ARG B 4 3.349 -0.641 -4.492 1.00 0.00 C +ATOM 134 HB2 ARG B 4 3.269 -1.503 -3.936 1.00 0.00 H +ATOM 135 HB3 ARG B 4 2.644 -0.707 -5.305 1.00 0.00 H +ATOM 136 CG ARG B 4 4.724 -0.541 -5.164 1.00 0.00 C +ATOM 137 HG2 ARG B 4 4.874 -1.492 -5.633 1.00 0.00 H +ATOM 138 HG3 ARG B 4 4.630 0.165 -5.976 1.00 0.00 H +ATOM 139 CD ARG B 4 6.023 -0.332 -4.271 1.00 0.00 C +ATOM 140 HD2 ARG B 4 5.817 -0.519 -3.220 1.00 0.00 H +ATOM 141 HD3 ARG B 4 6.800 -1.043 -4.619 1.00 0.00 H +ATOM 142 NE ARG B 4 6.402 1.065 -4.480 1.00 0.00 N +ATOM 143 HE ARG B 4 6.088 1.776 -3.753 1.00 0.00 H +ATOM 144 CZ ARG B 4 7.196 1.535 -5.507 1.00 0.00 C +ATOM 145 NH1 ARG B 4 7.568 0.639 -6.344 1.00 0.00 N +ATOM 146 HH11 ARG B 4 7.264 -0.306 -6.315 1.00 0.00 H +ATOM 147 HH12 ARG B 4 8.088 0.996 -7.114 1.00 0.00 H +ATOM 148 NH2 ARG B 4 7.558 2.755 -5.605 1.00 0.00 N +ATOM 149 HH21 ARG B 4 8.201 3.029 -6.312 1.00 0.00 H +ATOM 150 HH22 ARG B 4 7.210 3.345 -4.871 1.00 0.00 H +ATOM 151 C ARG B 4 2.973 1.984 -4.494 1.00 0.00 C +ATOM 152 O ARG B 4 2.806 2.014 -5.663 1.00 0.00 O +ATOM 153 N ARG B 5 3.199 3.100 -3.823 1.00 0.00 N +ATOM 154 H ARG B 5 3.440 2.904 -2.814 1.00 0.00 H +ATOM 155 CA ARG B 5 3.866 4.369 -4.275 1.00 0.00 C +ATOM 156 HA ARG B 5 3.908 4.353 -5.373 1.00 0.00 H +ATOM 157 CB ARG B 5 3.181 5.731 -3.754 1.00 0.00 C +ATOM 158 HB2 ARG B 5 3.565 6.623 -4.253 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.136 5.673 -4.015 1.00 0.00 H +ATOM 160 CG ARG B 5 3.089 6.051 -2.247 1.00 0.00 C +ATOM 161 HG2 ARG B 5 2.321 6.810 -2.107 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.823 5.161 -1.604 1.00 0.00 H +ATOM 163 CD ARG B 5 4.341 6.697 -1.710 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.740 7.426 -2.396 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.104 7.146 -0.742 1.00 0.00 H +ATOM 166 NE ARG B 5 5.457 5.756 -1.570 1.00 0.00 N +ATOM 167 HE ARG B 5 6.079 5.603 -2.447 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.581 4.998 -0.492 1.00 0.00 C +ATOM 169 NH1 ARG B 5 5.164 5.326 0.716 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.702 6.159 0.824 1.00 0.00 H +ATOM 171 HH12 ARG B 5 5.513 4.778 1.460 1.00 0.00 H +ATOM 172 NH2 ARG B 5 6.200 3.827 -0.577 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.248 3.566 -1.552 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.918 3.020 -0.005 1.00 0.00 H +ATOM 175 C ARG B 5 5.302 4.215 -3.963 1.00 0.00 C +ATOM 176 O ARG B 5 5.662 3.301 -3.207 1.00 0.00 O +ATOM 177 OXT ARG B 5 6.126 4.969 -4.457 1.00 0.00 O +TER 178 ARG B 5 +ATOM 179 N ASN C 1 3.911 -8.112 1.765 1.00 0.00 N +ATOM 180 H ASN C 1 3.954 -8.476 0.844 1.00 0.00 H +ATOM 181 H2 ASN C 1 4.262 -8.826 2.371 1.00 0.00 H +ATOM 182 H3 ASN C 1 4.639 -7.403 1.667 1.00 0.00 H +ATOM 183 CA ASN C 1 2.570 -7.615 2.150 1.00 0.00 C +ATOM 184 HA ASN C 1 1.776 -8.327 1.967 1.00 0.00 H +ATOM 185 CB ASN C 1 2.482 -7.246 3.615 1.00 0.00 C +ATOM 186 HB2 ASN C 1 2.613 -8.212 4.118 1.00 0.00 H +ATOM 187 HB3 ASN C 1 3.248 -6.505 3.940 1.00 0.00 H +ATOM 188 CG ASN C 1 1.185 -6.682 4.148 1.00 0.00 C +ATOM 189 OD1 ASN C 1 0.123 -6.913 3.581 1.00 0.00 O +ATOM 190 ND2 ASN C 1 1.131 -6.000 5.266 1.00 0.00 N +ATOM 191 HD21 ASN C 1 0.290 -5.465 5.411 1.00 0.00 H +ATOM 192 HD22 ASN C 1 1.990 -5.785 5.777 1.00 0.00 H +ATOM 193 C ASN C 1 2.314 -6.433 1.255 1.00 0.00 C +ATOM 194 O ASN C 1 3.171 -6.023 0.456 1.00 0.00 O +ATOM 195 N ASN C 2 1.083 -5.809 1.232 1.00 0.00 N +ATOM 196 H ASN C 2 0.441 -6.066 1.945 1.00 0.00 H +ATOM 197 CA ASN C 2 0.684 -4.546 0.586 1.00 0.00 C +ATOM 198 HA ASN C 2 1.543 -3.920 0.436 1.00 0.00 H +ATOM 199 CB ASN C 2 0.062 -4.769 -0.801 1.00 0.00 C +ATOM 200 HB2 ASN C 2 -0.288 -5.776 -0.841 1.00 0.00 H +ATOM 201 HB3 ASN C 2 -0.671 -4.020 -1.098 1.00 0.00 H +ATOM 202 CG ASN C 2 1.086 -4.743 -1.938 1.00 0.00 C +ATOM 203 OD1 ASN C 2 0.729 -4.670 -3.103 1.00 0.00 O +ATOM 204 ND2 ASN C 2 2.416 -4.808 -1.774 1.00 0.00 N +ATOM 205 HD21 ASN C 2 2.967 -4.842 -2.567 1.00 0.00 H +ATOM 206 HD22 ASN C 2 2.802 -4.979 -0.859 1.00 0.00 H +ATOM 207 C ASN C 2 -0.288 -3.822 1.572 1.00 0.00 C +ATOM 208 O ASN C 2 -1.512 -3.768 1.306 1.00 0.00 O +ATOM 209 N ASN C 3 0.118 -3.367 2.753 1.00 0.00 N +ATOM 210 H ASN C 3 -0.645 -3.275 3.484 1.00 0.00 H +ATOM 211 CA ASN C 3 1.366 -2.569 3.109 1.00 0.00 C +ATOM 212 HA ASN C 3 1.176 -1.560 2.911 1.00 0.00 H +ATOM 213 CB ASN C 3 1.590 -2.457 4.638 1.00 0.00 C +ATOM 214 HB2 ASN C 3 2.035 -3.312 5.185 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.186 -1.540 4.860 1.00 0.00 H +ATOM 216 CG ASN C 3 0.262 -2.101 5.480 1.00 0.00 C +ATOM 217 OD1 ASN C 3 -0.030 -2.726 6.498 1.00 0.00 O +ATOM 218 ND2 ASN C 3 -0.668 -1.349 4.966 1.00 0.00 N +ATOM 219 HD21 ASN C 3 -1.575 -1.337 5.453 1.00 0.00 H +ATOM 220 HD22 ASN C 3 -0.449 -0.597 4.320 1.00 0.00 H +ATOM 221 C ASN C 3 2.581 -3.098 2.375 1.00 0.00 C +ATOM 222 O ASN C 3 3.172 -4.142 2.781 1.00 0.00 O +ATOM 223 N ASN C 4 3.176 -2.447 1.427 1.00 0.00 N +ATOM 224 H ASN C 4 3.962 -2.891 0.992 1.00 0.00 H +ATOM 225 CA ASN C 4 2.975 -1.174 0.844 1.00 0.00 C +ATOM 226 HA ASN C 4 3.554 -0.473 1.474 1.00 0.00 H +ATOM 227 CB ASN C 4 3.611 -1.210 -0.532 1.00 0.00 C +ATOM 228 HB2 ASN C 4 3.086 -1.846 -1.269 1.00 0.00 H +ATOM 229 HB3 ASN C 4 3.364 -0.250 -0.924 1.00 0.00 H +ATOM 230 CG ASN C 4 5.043 -1.284 -0.609 1.00 0.00 C +ATOM 231 OD1 ASN C 4 5.572 -2.302 -0.832 1.00 0.00 O +ATOM 232 ND2 ASN C 4 5.753 -0.180 -0.410 1.00 0.00 N +ATOM 233 HD21 ASN C 4 6.772 -0.261 -0.360 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.151 0.650 -0.198 1.00 0.00 H +ATOM 235 C ASN C 4 1.485 -0.677 0.723 1.00 0.00 C +ATOM 236 O ASN C 4 0.714 -1.470 0.221 1.00 0.00 O +ATOM 237 N ASN C 5 1.174 0.637 1.020 1.00 0.00 N +ATOM 238 H ASN C 5 0.161 0.858 0.900 1.00 0.00 H +ATOM 239 CA ASN C 5 2.021 1.845 1.277 1.00 0.00 C +ATOM 240 HA ASN C 5 1.461 2.806 1.209 1.00 0.00 H +ATOM 241 CB ASN C 5 2.603 1.846 2.706 1.00 0.00 C +ATOM 242 HB2 ASN C 5 3.322 1.030 2.842 1.00 0.00 H +ATOM 243 HB3 ASN C 5 3.118 2.841 2.929 1.00 0.00 H +ATOM 244 CG ASN C 5 1.481 1.716 3.675 1.00 0.00 C +ATOM 245 OD1 ASN C 5 0.799 0.680 3.801 1.00 0.00 O +ATOM 246 ND2 ASN C 5 1.330 2.696 4.519 1.00 0.00 N +ATOM 247 HD21 ASN C 5 0.657 2.602 5.199 1.00 0.00 H +ATOM 248 HD22 ASN C 5 1.993 3.490 4.617 1.00 0.00 H +ATOM 249 C ASN C 5 3.025 2.090 0.126 1.00 0.00 C +ATOM 250 O ASN C 5 4.274 1.965 0.318 1.00 0.00 O +ATOM 251 OXT ASN C 5 2.563 2.316 -1.022 1.00 0.00 O +TER 252 ASN C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.02/test.0.leap b/amber/test/cases/protein.02/test.0.leap new file mode 100644 index 00000000..d551fcea --- /dev/null +++ b/amber/test/cases/protein.02/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.1.leap b/amber/test/cases/protein.02/test.1.leap new file mode 100644 index 00000000..415313f4 --- /dev/null +++ b/amber/test/cases/protein.02/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.10.leap b/amber/test/cases/protein.02/test.10.leap new file mode 100644 index 00000000..3cfef6ac --- /dev/null +++ b/amber/test/cases/protein.02/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.11.leap b/amber/test/cases/protein.02/test.11.leap new file mode 100644 index 00000000..a9ffa4af --- /dev/null +++ b/amber/test/cases/protein.02/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.12.leap b/amber/test/cases/protein.02/test.12.leap new file mode 100644 index 00000000..ab384844 --- /dev/null +++ b/amber/test/cases/protein.02/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.13.leap b/amber/test/cases/protein.02/test.13.leap new file mode 100644 index 00000000..e674b262 --- /dev/null +++ b/amber/test/cases/protein.02/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.14.leap b/amber/test/cases/protein.02/test.14.leap new file mode 100644 index 00000000..de06e83d --- /dev/null +++ b/amber/test/cases/protein.02/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.15.leap b/amber/test/cases/protein.02/test.15.leap new file mode 100644 index 00000000..e118f6f8 --- /dev/null +++ b/amber/test/cases/protein.02/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.16.leap b/amber/test/cases/protein.02/test.16.leap new file mode 100644 index 00000000..342d436d --- /dev/null +++ b/amber/test/cases/protein.02/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.17.leap b/amber/test/cases/protein.02/test.17.leap new file mode 100644 index 00000000..1897700e --- /dev/null +++ b/amber/test/cases/protein.02/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.18.leap b/amber/test/cases/protein.02/test.18.leap new file mode 100644 index 00000000..0167016f --- /dev/null +++ b/amber/test/cases/protein.02/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.19.leap b/amber/test/cases/protein.02/test.19.leap new file mode 100644 index 00000000..791b59a3 --- /dev/null +++ b/amber/test/cases/protein.02/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.2.leap b/amber/test/cases/protein.02/test.2.leap new file mode 100644 index 00000000..6a254e97 --- /dev/null +++ b/amber/test/cases/protein.02/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.20.leap b/amber/test/cases/protein.02/test.20.leap new file mode 100644 index 00000000..9aebf33b --- /dev/null +++ b/amber/test/cases/protein.02/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.21.leap b/amber/test/cases/protein.02/test.21.leap new file mode 100644 index 00000000..34e6d232 --- /dev/null +++ b/amber/test/cases/protein.02/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.22.leap b/amber/test/cases/protein.02/test.22.leap new file mode 100644 index 00000000..65761b91 --- /dev/null +++ b/amber/test/cases/protein.02/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.3.leap b/amber/test/cases/protein.02/test.3.leap new file mode 100644 index 00000000..f164561a --- /dev/null +++ b/amber/test/cases/protein.02/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.4.leap b/amber/test/cases/protein.02/test.4.leap new file mode 100644 index 00000000..8d5311d0 --- /dev/null +++ b/amber/test/cases/protein.02/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.5.leap b/amber/test/cases/protein.02/test.5.leap new file mode 100644 index 00000000..99e4addc --- /dev/null +++ b/amber/test/cases/protein.02/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.6.leap b/amber/test/cases/protein.02/test.6.leap new file mode 100644 index 00000000..8b040ee9 --- /dev/null +++ b/amber/test/cases/protein.02/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.7.leap b/amber/test/cases/protein.02/test.7.leap new file mode 100644 index 00000000..0a4ea2a8 --- /dev/null +++ b/amber/test/cases/protein.02/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.8.leap b/amber/test/cases/protein.02/test.8.leap new file mode 100644 index 00000000..854c778d --- /dev/null +++ b/amber/test/cases/protein.02/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.9.leap b/amber/test/cases/protein.02/test.9.leap new file mode 100644 index 00000000..47136531 --- /dev/null +++ b/amber/test/cases/protein.02/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NASP ASP ASP ASP CASP } +chain_2 = sequence { NGLN GLN GLN GLN CGLN } +chain_3 = sequence { NGLU GLU GLU GLU CGLU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.02/test.json b/amber/test/cases/protein.02/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.02/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.02/test.pdb b/amber/test/cases/protein.02/test.pdb new file mode 100644 index 00000000..fc806ea9 --- /dev/null +++ b/amber/test/cases/protein.02/test.pdb @@ -0,0 +1,1172 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ASP A 1 -6.625 -4.562 2.008 1.00 0.00 N +ATOM 2 H ASP A 1 -6.151 -5.076 2.655 1.00 0.00 H +ATOM 3 H2 ASP A 1 -6.658 -3.547 2.233 1.00 0.00 H +ATOM 4 H3 ASP A 1 -6.060 -4.562 1.187 1.00 0.00 H +ATOM 5 CA ASP A 1 -8.055 -4.896 2.015 1.00 0.00 C +ATOM 6 HA ASP A 1 -8.164 -5.877 1.586 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.633 -4.949 3.501 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -8.489 -3.990 3.937 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -9.632 -5.147 3.610 1.00 0.00 H +ATOM 10 CG ASP A 1 -8.161 -6.160 4.254 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -8.346 -6.235 5.524 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -7.508 -7.041 3.594 1.00 0.00 O +ATOM 13 C ASP A 1 -8.760 -3.819 1.064 1.00 0.00 C +ATOM 14 O ASP A 1 -9.320 -4.137 0.023 1.00 0.00 O +ATOM 15 N ASP A 2 -8.998 -2.669 1.539 1.00 0.00 N +ATOM 16 H ASP A 2 -8.322 -2.323 2.356 1.00 0.00 H +ATOM 17 CA ASP A 2 -9.699 -1.583 0.802 1.00 0.00 C +ATOM 18 HA ASP A 2 -10.502 -1.888 0.082 1.00 0.00 H +ATOM 19 CB ASP A 2 -10.473 -0.677 1.751 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -10.093 -0.840 2.722 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -10.341 0.347 1.517 1.00 0.00 H +ATOM 22 CG ASP A 2 -11.998 -0.931 1.840 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -12.470 -1.913 1.213 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -12.684 -0.199 2.564 1.00 0.00 O +ATOM 25 C ASP A 2 -8.693 -0.792 -0.110 1.00 0.00 C +ATOM 26 O ASP A 2 -9.011 -0.052 -0.917 1.00 0.00 O +ATOM 27 N ASP A 3 -7.392 -0.945 0.330 1.00 0.00 N +ATOM 28 H ASP A 3 -7.426 -1.563 1.028 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.186 -0.031 0.081 1.00 0.00 C +ATOM 30 HA ASP A 3 -6.436 1.015 -0.197 1.00 0.00 H +ATOM 31 CB ASP A 3 -5.284 -0.177 1.318 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -4.406 -0.848 1.185 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -4.819 0.753 1.511 1.00 0.00 H +ATOM 34 CG ASP A 3 -5.905 -0.679 2.597 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -5.833 -0.103 3.658 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -6.321 -1.852 2.713 1.00 0.00 O +ATOM 37 C ASP A 3 -5.443 -0.541 -1.203 1.00 0.00 C +ATOM 38 O ASP A 3 -4.606 0.183 -1.766 1.00 0.00 O +ATOM 39 N ASP A 4 -5.808 -1.627 -1.811 1.00 0.00 N +ATOM 40 H ASP A 4 -6.822 -2.000 -1.855 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.022 -2.554 -2.766 1.00 0.00 C +ATOM 42 HA ASP A 4 -3.929 -2.365 -2.357 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.139 -4.043 -2.589 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -6.182 -4.198 -2.840 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -4.406 -4.541 -3.011 1.00 0.00 H +ATOM 46 CG ASP A 4 -4.994 -4.469 -1.029 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -4.569 -3.744 -0.176 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -5.413 -5.676 -0.687 1.00 0.00 O +ATOM 49 C ASP A 4 -4.881 -1.976 -4.227 1.00 0.00 C +ATOM 50 O ASP A 4 -5.130 -2.821 -5.168 1.00 0.00 O +ATOM 51 N ASP A 5 -4.452 -0.781 -4.328 1.00 0.00 N +ATOM 52 H ASP A 5 -4.520 -0.132 -3.551 1.00 0.00 H +ATOM 53 CA ASP A 5 -3.690 -0.292 -5.556 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.792 -1.103 -6.296 1.00 0.00 H +ATOM 55 CB ASP A 5 -4.343 0.959 -6.274 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -5.258 0.876 -5.764 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -3.878 1.863 -5.863 1.00 0.00 H +ATOM 58 CG ASP A 5 -4.650 1.018 -7.721 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.280 0.033 -8.423 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -5.359 2.005 -8.107 1.00 0.00 O +ATOM 61 C ASP A 5 -2.171 -0.198 -5.270 1.00 0.00 C +ATOM 62 O ASP A 5 -1.527 -1.285 -4.862 1.00 0.00 O +ATOM 63 OXT ASP A 5 -1.613 0.907 -5.219 1.00 0.00 O +TER 64 ASP A 5 +ATOM 65 N GLN B 1 0.124 0.654 -2.869 1.00 0.00 N +ATOM 66 H GLN B 1 -0.279 0.281 -3.785 1.00 0.00 H +ATOM 67 H2 GLN B 1 0.868 0.166 -2.349 1.00 0.00 H +ATOM 68 H3 GLN B 1 0.526 1.525 -3.230 1.00 0.00 H +ATOM 69 CA GLN B 1 -0.930 1.031 -1.926 1.00 0.00 C +ATOM 70 HA GLN B 1 -0.687 1.361 -0.912 1.00 0.00 H +ATOM 71 CB GLN B 1 -1.897 2.223 -2.462 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -1.389 2.923 -3.180 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -2.669 1.643 -3.022 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.588 2.981 -1.405 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -2.985 2.188 -0.671 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.940 3.629 -0.790 1.00 0.00 H +ATOM 77 CD GLN B 1 -3.650 3.709 -2.071 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -3.546 4.899 -2.415 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -4.771 3.022 -2.242 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -5.456 3.553 -2.579 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -4.733 1.931 -2.006 1.00 0.00 H +ATOM 82 C GLN B 1 -1.625 -0.143 -1.295 1.00 0.00 C +ATOM 83 O GLN B 1 -1.927 -0.083 -0.110 1.00 0.00 O +ATOM 84 N GLN B 2 -1.730 -1.186 -2.057 1.00 0.00 N +ATOM 85 H GLN B 2 -1.760 -0.955 -3.061 1.00 0.00 H +ATOM 86 CA GLN B 2 -1.423 -2.546 -1.536 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.294 -2.876 -1.001 1.00 0.00 H +ATOM 88 CB GLN B 2 -1.158 -3.438 -2.716 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -1.711 -3.156 -3.650 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -0.216 -3.298 -2.924 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.227 -4.916 -2.542 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.448 -5.329 -1.797 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -2.190 -5.197 -2.271 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.854 -5.586 -3.801 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -0.512 -6.712 -3.923 1.00 0.00 O +ATOM 96 NE2 GLN B 2 -0.936 -4.914 -4.985 1.00 0.00 N +ATOM 97 HE21 GLN B 2 -0.591 -5.332 -5.710 1.00 0.00 H +ATOM 98 HE22 GLN B 2 -1.220 -3.874 -4.840 1.00 0.00 H +ATOM 99 C GLN B 2 -0.140 -2.482 -0.641 1.00 0.00 C +ATOM 100 O GLN B 2 0.615 -1.577 -0.716 1.00 0.00 O +ATOM 101 N GLN B 3 0.142 -3.613 0.084 1.00 0.00 N +ATOM 102 H GLN B 3 -0.589 -4.311 0.056 1.00 0.00 H +ATOM 103 CA GLN B 3 1.519 -3.987 0.649 1.00 0.00 C +ATOM 104 HA GLN B 3 1.838 -3.076 1.244 1.00 0.00 H +ATOM 105 CB GLN B 3 1.268 -5.082 1.643 1.00 0.00 C +ATOM 106 HB2 GLN B 3 0.567 -4.683 2.373 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.771 -5.892 1.152 1.00 0.00 H +ATOM 108 CG GLN B 3 2.449 -5.807 2.314 1.00 0.00 C +ATOM 109 HG2 GLN B 3 2.825 -6.571 1.511 1.00 0.00 H +ATOM 110 HG3 GLN B 3 3.184 -5.035 2.437 1.00 0.00 H +ATOM 111 CD GLN B 3 2.072 -6.484 3.596 1.00 0.00 C +ATOM 112 OE1 GLN B 3 2.179 -7.755 3.615 1.00 0.00 O +ATOM 113 NE2 GLN B 3 1.823 -5.801 4.618 1.00 0.00 N +ATOM 114 HE21 GLN B 3 1.988 -6.240 5.457 1.00 0.00 H +ATOM 115 HE22 GLN B 3 2.007 -4.798 4.652 1.00 0.00 H +ATOM 116 C GLN B 3 2.397 -4.379 -0.578 1.00 0.00 C +ATOM 117 O GLN B 3 3.004 -5.424 -0.688 1.00 0.00 O +ATOM 118 N GLN B 4 2.503 -3.505 -1.647 1.00 0.00 N +ATOM 119 H GLN B 4 2.154 -2.615 -1.279 1.00 0.00 H +ATOM 120 CA GLN B 4 3.211 -3.587 -2.940 1.00 0.00 C +ATOM 121 HA GLN B 4 4.329 -3.763 -2.693 1.00 0.00 H +ATOM 122 CB GLN B 4 2.641 -4.668 -3.876 1.00 0.00 C +ATOM 123 HB2 GLN B 4 3.192 -5.599 -3.616 1.00 0.00 H +ATOM 124 HB3 GLN B 4 1.593 -4.711 -3.819 1.00 0.00 H +ATOM 125 CG GLN B 4 3.062 -4.414 -5.460 1.00 0.00 C +ATOM 126 HG2 GLN B 4 3.658 -3.542 -5.597 1.00 0.00 H +ATOM 127 HG3 GLN B 4 3.647 -5.228 -5.862 1.00 0.00 H +ATOM 128 CD GLN B 4 1.762 -4.092 -6.281 1.00 0.00 C +ATOM 129 OE1 GLN B 4 1.312 -5.012 -6.945 1.00 0.00 O +ATOM 130 NE2 GLN B 4 1.153 -3.006 -6.078 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.245 -3.056 -6.062 1.00 0.00 H +ATOM 132 HE22 GLN B 4 1.410 -2.320 -5.323 1.00 0.00 H +ATOM 133 C GLN B 4 3.189 -2.166 -3.549 1.00 0.00 C +ATOM 134 O GLN B 4 2.098 -1.506 -3.525 1.00 0.00 O +ATOM 135 N GLN B 5 4.214 -1.721 -4.142 1.00 0.00 N +ATOM 136 H GLN B 5 4.889 -2.475 -4.228 1.00 0.00 H +ATOM 137 CA GLN B 5 4.359 -0.542 -5.107 1.00 0.00 C +ATOM 138 HA GLN B 5 3.348 -0.251 -5.101 1.00 0.00 H +ATOM 139 CB GLN B 5 5.013 0.652 -4.490 1.00 0.00 C +ATOM 140 HB2 GLN B 5 6.109 0.538 -4.507 1.00 0.00 H +ATOM 141 HB3 GLN B 5 4.822 1.648 -4.960 1.00 0.00 H +ATOM 142 CG GLN B 5 4.727 0.799 -2.869 1.00 0.00 C +ATOM 143 HG2 GLN B 5 4.637 -0.227 -2.392 1.00 0.00 H +ATOM 144 HG3 GLN B 5 5.448 1.449 -2.524 1.00 0.00 H +ATOM 145 CD GLN B 5 3.270 1.235 -2.577 1.00 0.00 C +ATOM 146 OE1 GLN B 5 2.552 1.950 -3.234 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.769 0.766 -1.433 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.133 1.522 -1.110 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.276 0.167 -0.777 1.00 0.00 H +ATOM 150 C GLN B 5 5.000 -0.825 -6.497 1.00 0.00 C +ATOM 151 O GLN B 5 5.766 -1.834 -6.531 1.00 0.00 O +ATOM 152 OXT GLN B 5 4.723 -0.102 -7.506 1.00 0.00 O +TER 153 GLN B 5 +ATOM 154 N GLU C 1 0.385 0.051 1.540 1.00 0.00 N +ATOM 155 H GLU C 1 -0.455 -0.199 0.997 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.091 -0.394 1.356 1.00 0.00 H +ATOM 157 H3 GLU C 1 0.525 0.854 1.311 1.00 0.00 H +ATOM 158 CA GLU C 1 0.259 -0.112 2.999 1.00 0.00 C +ATOM 159 HA GLU C 1 -0.388 0.664 3.290 1.00 0.00 H +ATOM 160 CB GLU C 1 -0.498 -1.515 3.410 1.00 0.00 C +ATOM 161 HB2 GLU C 1 -1.543 -1.183 3.407 1.00 0.00 H +ATOM 162 HB3 GLU C 1 -0.162 -2.490 2.854 1.00 0.00 H +ATOM 163 CG GLU C 1 -0.386 -1.971 4.823 1.00 0.00 C +ATOM 164 HG2 GLU C 1 -0.274 -0.993 5.458 1.00 0.00 H +ATOM 165 HG3 GLU C 1 -1.347 -2.362 5.022 1.00 0.00 H +ATOM 166 CD GLU C 1 0.725 -2.860 5.208 1.00 0.00 C +ATOM 167 OE1 GLU C 1 0.618 -3.537 6.219 1.00 0.00 O +ATOM 168 OE2 GLU C 1 1.675 -3.046 4.359 1.00 0.00 O +ATOM 169 C GLU C 1 1.510 0.171 3.702 1.00 0.00 C +ATOM 170 O GLU C 1 1.471 0.577 4.953 1.00 0.00 O +ATOM 171 N GLU C 2 2.664 0.112 3.094 1.00 0.00 N +ATOM 172 H GLU C 2 2.409 -0.044 2.104 1.00 0.00 H +ATOM 173 CA GLU C 2 3.996 0.202 3.592 1.00 0.00 C +ATOM 174 HA GLU C 2 4.005 0.007 4.710 1.00 0.00 H +ATOM 175 CB GLU C 2 4.843 -1.031 3.089 1.00 0.00 C +ATOM 176 HB2 GLU C 2 5.727 -1.209 3.757 1.00 0.00 H +ATOM 177 HB3 GLU C 2 4.406 -1.978 3.210 1.00 0.00 H +ATOM 178 CG GLU C 2 5.552 -0.933 1.693 1.00 0.00 C +ATOM 179 HG2 GLU C 2 6.066 -0.048 1.399 1.00 0.00 H +ATOM 180 HG3 GLU C 2 6.390 -1.655 1.727 1.00 0.00 H +ATOM 181 CD GLU C 2 4.561 -1.386 0.610 1.00 0.00 C +ATOM 182 OE1 GLU C 2 5.089 -2.136 -0.258 1.00 0.00 O +ATOM 183 OE2 GLU C 2 3.382 -0.872 0.604 1.00 0.00 O +ATOM 184 C GLU C 2 4.612 1.545 3.290 1.00 0.00 C +ATOM 185 O GLU C 2 5.827 1.708 3.202 1.00 0.00 O +ATOM 186 N GLU C 3 3.756 2.557 3.124 1.00 0.00 N +ATOM 187 H GLU C 3 2.746 2.229 2.997 1.00 0.00 H +ATOM 188 CA GLU C 3 4.181 3.861 2.644 1.00 0.00 C +ATOM 189 HA GLU C 3 5.043 3.771 1.920 1.00 0.00 H +ATOM 190 CB GLU C 3 3.026 4.642 2.144 1.00 0.00 C +ATOM 191 HB2 GLU C 3 2.303 4.778 2.942 1.00 0.00 H +ATOM 192 HB3 GLU C 3 3.592 5.561 1.852 1.00 0.00 H +ATOM 193 CG GLU C 3 2.281 4.209 0.932 1.00 0.00 C +ATOM 194 HG2 GLU C 3 1.583 4.999 0.557 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.012 3.979 0.088 1.00 0.00 H +ATOM 196 CD GLU C 3 1.419 2.989 1.137 1.00 0.00 C +ATOM 197 OE1 GLU C 3 1.099 2.301 0.148 1.00 0.00 O +ATOM 198 OE2 GLU C 3 0.942 2.771 2.250 1.00 0.00 O +ATOM 199 C GLU C 3 4.958 4.625 3.811 1.00 0.00 C +ATOM 200 O GLU C 3 4.534 4.581 4.974 1.00 0.00 O +ATOM 201 N GLU C 4 6.012 5.400 3.482 1.00 0.00 N +ATOM 202 H GLU C 4 6.368 5.408 2.530 1.00 0.00 H +ATOM 203 CA GLU C 4 6.585 6.418 4.290 1.00 0.00 C +ATOM 204 HA GLU C 4 5.922 6.879 5.008 1.00 0.00 H +ATOM 205 CB GLU C 4 7.706 5.798 5.084 1.00 0.00 C +ATOM 206 HB2 GLU C 4 7.247 5.227 5.876 1.00 0.00 H +ATOM 207 HB3 GLU C 4 8.304 5.079 4.535 1.00 0.00 H +ATOM 208 CG GLU C 4 8.523 6.796 5.820 1.00 0.00 C +ATOM 209 HG2 GLU C 4 9.323 7.403 5.350 1.00 0.00 H +ATOM 210 HG3 GLU C 4 7.776 7.392 6.412 1.00 0.00 H +ATOM 211 CD GLU C 4 9.512 6.207 6.816 1.00 0.00 C +ATOM 212 OE1 GLU C 4 9.389 6.407 8.129 1.00 0.00 O +ATOM 213 OE2 GLU C 4 10.401 5.535 6.250 1.00 0.00 O +ATOM 214 C GLU C 4 7.101 7.596 3.370 1.00 0.00 C +ATOM 215 O GLU C 4 7.402 7.334 2.204 1.00 0.00 O +ATOM 216 N GLU C 5 7.096 8.841 3.789 1.00 0.00 N +ATOM 217 H GLU C 5 7.102 8.796 4.870 1.00 0.00 H +ATOM 218 CA GLU C 5 7.368 10.059 2.915 1.00 0.00 C +ATOM 219 HA GLU C 5 8.006 9.848 2.158 1.00 0.00 H +ATOM 220 CB GLU C 5 6.175 10.718 2.256 1.00 0.00 C +ATOM 221 HB2 GLU C 5 5.611 9.887 1.824 1.00 0.00 H +ATOM 222 HB3 GLU C 5 5.521 11.131 3.016 1.00 0.00 H +ATOM 223 CG GLU C 5 6.429 11.555 0.938 1.00 0.00 C +ATOM 224 HG2 GLU C 5 7.351 12.091 1.159 1.00 0.00 H +ATOM 225 HG3 GLU C 5 6.643 10.830 0.162 1.00 0.00 H +ATOM 226 CD GLU C 5 5.430 12.645 0.458 1.00 0.00 C +ATOM 227 OE1 GLU C 5 4.621 13.081 1.328 1.00 0.00 O +ATOM 228 OE2 GLU C 5 5.538 13.016 -0.728 1.00 0.00 O +ATOM 229 C GLU C 5 8.094 11.149 3.833 1.00 0.00 C +ATOM 230 O GLU C 5 7.754 11.282 5.001 1.00 0.00 O +ATOM 231 OXT GLU C 5 9.002 11.800 3.294 1.00 0.00 O +TER 232 GLU C 5 +ENDMDL +MODEL 2 +ATOM 1 N ASP A 1 -5.993 -4.479 1.581 1.00 0.00 N +ATOM 2 H ASP A 1 -5.304 -5.179 1.961 1.00 0.00 H +ATOM 3 H2 ASP A 1 -5.786 -3.574 1.740 1.00 0.00 H +ATOM 4 H3 ASP A 1 -5.863 -4.549 0.574 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.436 -4.811 1.694 1.00 0.00 C +ATOM 6 HA ASP A 1 -7.566 -5.620 0.994 1.00 0.00 H +ATOM 7 CB ASP A 1 -7.888 -5.261 3.169 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -7.582 -4.446 3.898 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.991 -5.403 3.108 1.00 0.00 H +ATOM 10 CG ASP A 1 -7.172 -6.478 3.717 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -7.708 -7.009 4.714 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -6.055 -6.789 3.255 1.00 0.00 O +ATOM 13 C ASP A 1 -8.418 -3.719 1.216 1.00 0.00 C +ATOM 14 O ASP A 1 -8.977 -3.928 0.183 1.00 0.00 O +ATOM 15 N ASP A 2 -8.572 -2.611 1.946 1.00 0.00 N +ATOM 16 H ASP A 2 -8.002 -2.432 2.795 1.00 0.00 H +ATOM 17 CA ASP A 2 -9.255 -1.456 1.298 1.00 0.00 C +ATOM 18 HA ASP A 2 -9.820 -1.824 0.454 1.00 0.00 H +ATOM 19 CB ASP A 2 -10.048 -0.629 2.274 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -9.449 -0.651 3.256 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -10.149 0.442 2.078 1.00 0.00 H +ATOM 22 CG ASP A 2 -11.448 -1.221 2.610 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -11.633 -2.414 2.356 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -12.298 -0.411 3.042 1.00 0.00 O +ATOM 25 C ASP A 2 -8.318 -0.506 0.451 1.00 0.00 C +ATOM 26 O ASP A 2 -8.680 0.490 -0.178 1.00 0.00 O +ATOM 27 N ASP A 3 -7.003 -0.880 0.463 1.00 0.00 N +ATOM 28 H ASP A 3 -6.872 -1.568 1.200 1.00 0.00 H +ATOM 29 CA ASP A 3 -5.883 0.038 0.204 1.00 0.00 C +ATOM 30 HA ASP A 3 -6.348 0.966 0.057 1.00 0.00 H +ATOM 31 CB ASP A 3 -4.879 0.000 1.446 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -4.019 -0.595 1.274 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -4.486 0.981 1.627 1.00 0.00 H +ATOM 34 CG ASP A 3 -5.483 -0.540 2.754 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -5.846 0.195 3.702 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -5.809 -1.726 2.772 1.00 0.00 O +ATOM 37 C ASP A 3 -5.257 -0.446 -1.173 1.00 0.00 C +ATOM 38 O ASP A 3 -4.246 0.091 -1.546 1.00 0.00 O +ATOM 39 N ASP A 4 -5.795 -1.481 -1.787 1.00 0.00 N +ATOM 40 H ASP A 4 -6.692 -1.821 -1.512 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.056 -2.307 -2.824 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.032 -2.404 -2.465 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.724 -3.716 -2.857 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -6.878 -3.568 -2.902 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -5.397 -4.257 -3.737 1.00 0.00 H +ATOM 46 CG ASP A 4 -5.474 -4.412 -1.524 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -4.549 -4.096 -0.719 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -6.138 -5.415 -1.287 1.00 0.00 O +ATOM 49 C ASP A 4 -4.855 -1.702 -4.325 1.00 0.00 C +ATOM 50 O ASP A 4 -5.061 -2.470 -5.292 1.00 0.00 O +ATOM 51 N ASP A 5 -4.436 -0.468 -4.490 1.00 0.00 N +ATOM 52 H ASP A 5 -4.490 0.209 -3.669 1.00 0.00 H +ATOM 53 CA ASP A 5 -3.700 0.021 -5.719 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.929 -0.767 -6.383 1.00 0.00 H +ATOM 55 CB ASP A 5 -4.322 1.281 -6.223 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -5.401 1.205 -5.842 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -4.054 2.172 -5.727 1.00 0.00 H +ATOM 58 CG ASP A 5 -4.430 1.469 -7.789 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.396 0.468 -8.535 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -4.522 2.663 -8.215 1.00 0.00 O +ATOM 61 C ASP A 5 -2.196 0.076 -5.456 1.00 0.00 C +ATOM 62 O ASP A 5 -1.720 -0.869 -4.899 1.00 0.00 O +ATOM 63 OXT ASP A 5 -1.500 1.111 -5.574 1.00 0.00 O +TER 64 ASP A 5 +ATOM 65 N GLN B 1 0.262 0.822 -3.481 1.00 0.00 N +ATOM 66 H GLN B 1 -0.346 0.445 -4.192 1.00 0.00 H +ATOM 67 H2 GLN B 1 1.001 0.193 -3.248 1.00 0.00 H +ATOM 68 H3 GLN B 1 0.680 1.621 -3.948 1.00 0.00 H +ATOM 69 CA GLN B 1 -0.502 1.369 -2.335 1.00 0.00 C +ATOM 70 HA GLN B 1 0.253 1.851 -1.727 1.00 0.00 H +ATOM 71 CB GLN B 1 -1.611 2.329 -2.836 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -1.264 2.986 -3.666 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -2.397 1.628 -3.081 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.245 3.248 -1.775 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -2.283 2.783 -0.784 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.686 4.147 -1.625 1.00 0.00 H +ATOM 77 CD GLN B 1 -3.586 3.703 -2.229 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -3.861 4.841 -2.638 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -4.618 2.819 -2.418 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -5.344 3.198 -2.978 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -4.415 1.794 -2.364 1.00 0.00 H +ATOM 82 C GLN B 1 -1.098 0.256 -1.541 1.00 0.00 C +ATOM 83 O GLN B 1 -1.175 0.361 -0.331 1.00 0.00 O +ATOM 84 N GLN B 2 -1.300 -0.907 -2.166 1.00 0.00 N +ATOM 85 H GLN B 2 -1.354 -0.852 -3.189 1.00 0.00 H +ATOM 86 CA GLN B 2 -1.269 -2.352 -1.636 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.112 -2.603 -1.009 1.00 0.00 H +ATOM 88 CB GLN B 2 -1.255 -3.195 -2.902 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.164 -2.837 -3.365 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -0.373 -3.081 -3.655 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.445 -4.689 -2.762 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.819 -5.064 -1.975 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -2.494 -4.731 -2.311 1.00 0.00 H +ATOM 94 CD GLN B 2 -1.446 -5.508 -4.106 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -0.751 -6.492 -4.213 1.00 0.00 O +ATOM 96 NE2 GLN B 2 -1.995 -5.055 -5.211 1.00 0.00 N +ATOM 97 HE21 GLN B 2 -1.522 -5.339 -5.967 1.00 0.00 H +ATOM 98 HE22 GLN B 2 -2.548 -4.181 -5.149 1.00 0.00 H +ATOM 99 C GLN B 2 -0.004 -2.577 -0.775 1.00 0.00 C +ATOM 100 O GLN B 2 0.878 -1.712 -0.729 1.00 0.00 O +ATOM 101 N GLN B 3 0.190 -3.778 -0.187 1.00 0.00 N +ATOM 102 H GLN B 3 -0.607 -4.382 -0.111 1.00 0.00 H +ATOM 103 CA GLN B 3 1.561 -4.217 0.231 1.00 0.00 C +ATOM 104 HA GLN B 3 1.975 -3.356 0.863 1.00 0.00 H +ATOM 105 CB GLN B 3 1.517 -5.537 1.143 1.00 0.00 C +ATOM 106 HB2 GLN B 3 0.752 -5.357 1.872 1.00 0.00 H +ATOM 107 HB3 GLN B 3 1.224 -6.510 0.715 1.00 0.00 H +ATOM 108 CG GLN B 3 2.816 -5.820 1.938 1.00 0.00 C +ATOM 109 HG2 GLN B 3 3.573 -6.257 1.337 1.00 0.00 H +ATOM 110 HG3 GLN B 3 3.072 -4.842 2.146 1.00 0.00 H +ATOM 111 CD GLN B 3 2.664 -6.642 3.242 1.00 0.00 C +ATOM 112 OE1 GLN B 3 2.874 -7.868 3.214 1.00 0.00 O +ATOM 113 NE2 GLN B 3 2.101 -6.139 4.336 1.00 0.00 N +ATOM 114 HE21 GLN B 3 2.357 -6.476 5.247 1.00 0.00 H +ATOM 115 HE22 GLN B 3 1.718 -5.140 4.374 1.00 0.00 H +ATOM 116 C GLN B 3 2.476 -4.485 -0.969 1.00 0.00 C +ATOM 117 O GLN B 3 2.743 -5.697 -1.248 1.00 0.00 O +ATOM 118 N GLN B 4 2.673 -3.521 -1.870 1.00 0.00 N +ATOM 119 H GLN B 4 2.420 -2.620 -1.507 1.00 0.00 H +ATOM 120 CA GLN B 4 3.239 -3.582 -3.171 1.00 0.00 C +ATOM 121 HA GLN B 4 4.267 -3.895 -3.023 1.00 0.00 H +ATOM 122 CB GLN B 4 2.505 -4.524 -4.141 1.00 0.00 C +ATOM 123 HB2 GLN B 4 2.691 -5.633 -3.966 1.00 0.00 H +ATOM 124 HB3 GLN B 4 1.415 -4.586 -4.038 1.00 0.00 H +ATOM 125 CG GLN B 4 2.773 -4.464 -5.623 1.00 0.00 C +ATOM 126 HG2 GLN B 4 3.544 -3.867 -5.930 1.00 0.00 H +ATOM 127 HG3 GLN B 4 2.945 -5.462 -5.961 1.00 0.00 H +ATOM 128 CD GLN B 4 1.463 -4.022 -6.256 1.00 0.00 C +ATOM 129 OE1 GLN B 4 0.802 -4.708 -7.104 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.975 -2.892 -5.990 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.043 -2.586 -6.364 1.00 0.00 H +ATOM 132 HE22 GLN B 4 1.254 -2.300 -5.119 1.00 0.00 H +ATOM 133 C GLN B 4 3.252 -2.179 -3.716 1.00 0.00 C +ATOM 134 O GLN B 4 2.242 -1.503 -3.771 1.00 0.00 O +ATOM 135 N GLN B 5 4.475 -1.761 -4.056 1.00 0.00 N +ATOM 136 H GLN B 5 5.333 -2.312 -3.881 1.00 0.00 H +ATOM 137 CA GLN B 5 4.752 -0.508 -4.924 1.00 0.00 C +ATOM 138 HA GLN B 5 3.753 -0.048 -5.319 1.00 0.00 H +ATOM 139 CB GLN B 5 5.491 0.533 -4.039 1.00 0.00 C +ATOM 140 HB2 GLN B 5 6.478 0.318 -3.954 1.00 0.00 H +ATOM 141 HB3 GLN B 5 5.397 1.518 -4.489 1.00 0.00 H +ATOM 142 CG GLN B 5 4.919 0.786 -2.628 1.00 0.00 C +ATOM 143 HG2 GLN B 5 4.879 -0.149 -2.148 1.00 0.00 H +ATOM 144 HG3 GLN B 5 5.514 1.520 -2.100 1.00 0.00 H +ATOM 145 CD GLN B 5 3.497 1.372 -2.523 1.00 0.00 C +ATOM 146 OE1 GLN B 5 2.960 2.003 -3.448 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.771 1.170 -1.446 1.00 0.00 N +ATOM 148 HE21 GLN B 5 1.993 1.818 -1.167 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.076 0.447 -0.797 1.00 0.00 H +ATOM 150 C GLN B 5 5.642 -0.747 -6.134 1.00 0.00 C +ATOM 151 O GLN B 5 6.494 -1.709 -6.117 1.00 0.00 O +ATOM 152 OXT GLN B 5 5.602 0.112 -7.048 1.00 0.00 O +TER 153 GLN B 5 +ATOM 154 N GLU C 1 0.868 0.094 1.477 1.00 0.00 N +ATOM 155 H GLU C 1 0.042 -0.270 1.032 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.723 -0.442 1.315 1.00 0.00 H +ATOM 157 H3 GLU C 1 1.050 1.029 1.267 1.00 0.00 H +ATOM 158 CA GLU C 1 0.693 -0.064 2.914 1.00 0.00 C +ATOM 159 HA GLU C 1 0.142 0.771 3.165 1.00 0.00 H +ATOM 160 CB GLU C 1 0.100 -1.481 3.169 1.00 0.00 C +ATOM 161 HB2 GLU C 1 -0.714 -1.439 2.545 1.00 0.00 H +ATOM 162 HB3 GLU C 1 0.756 -2.222 2.699 1.00 0.00 H +ATOM 163 CG GLU C 1 -0.287 -1.742 4.615 1.00 0.00 C +ATOM 164 HG2 GLU C 1 -0.416 -0.796 5.159 1.00 0.00 H +ATOM 165 HG3 GLU C 1 -1.285 -2.199 4.642 1.00 0.00 H +ATOM 166 CD GLU C 1 0.569 -2.656 5.514 1.00 0.00 C +ATOM 167 OE1 GLU C 1 0.248 -2.680 6.780 1.00 0.00 O +ATOM 168 OE2 GLU C 1 1.174 -3.557 4.934 1.00 0.00 O +ATOM 169 C GLU C 1 2.011 0.207 3.619 1.00 0.00 C +ATOM 170 O GLU C 1 1.922 0.594 4.759 1.00 0.00 O +ATOM 171 N GLU C 2 3.127 0.101 2.914 1.00 0.00 N +ATOM 172 H GLU C 2 3.049 -0.102 1.958 1.00 0.00 H +ATOM 173 CA GLU C 2 4.513 0.253 3.271 1.00 0.00 C +ATOM 174 HA GLU C 2 4.518 0.376 4.351 1.00 0.00 H +ATOM 175 CB GLU C 2 5.287 -1.009 2.895 1.00 0.00 C +ATOM 176 HB2 GLU C 2 6.244 -0.930 3.395 1.00 0.00 H +ATOM 177 HB3 GLU C 2 4.770 -1.918 3.210 1.00 0.00 H +ATOM 178 CG GLU C 2 5.617 -0.986 1.364 1.00 0.00 C +ATOM 179 HG2 GLU C 2 5.772 -0.015 0.860 1.00 0.00 H +ATOM 180 HG3 GLU C 2 6.418 -1.694 1.221 1.00 0.00 H +ATOM 181 CD GLU C 2 4.519 -1.608 0.618 1.00 0.00 C +ATOM 182 OE1 GLU C 2 4.792 -2.795 0.205 1.00 0.00 O +ATOM 183 OE2 GLU C 2 3.418 -1.018 0.494 1.00 0.00 O +ATOM 184 C GLU C 2 5.075 1.588 2.823 1.00 0.00 C +ATOM 185 O GLU C 2 6.305 1.682 2.558 1.00 0.00 O +ATOM 186 N GLU C 3 4.270 2.681 2.903 1.00 0.00 N +ATOM 187 H GLU C 3 3.334 2.576 3.355 1.00 0.00 H +ATOM 188 CA GLU C 3 4.605 4.026 2.474 1.00 0.00 C +ATOM 189 HA GLU C 3 5.186 3.976 1.498 1.00 0.00 H +ATOM 190 CB GLU C 3 3.362 4.840 2.206 1.00 0.00 C +ATOM 191 HB2 GLU C 3 2.760 4.780 3.120 1.00 0.00 H +ATOM 192 HB3 GLU C 3 3.582 5.905 2.074 1.00 0.00 H +ATOM 193 CG GLU C 3 2.403 4.655 0.952 1.00 0.00 C +ATOM 194 HG2 GLU C 3 1.673 5.473 1.020 1.00 0.00 H +ATOM 195 HG3 GLU C 3 2.912 4.611 -0.051 1.00 0.00 H +ATOM 196 CD GLU C 3 1.455 3.354 0.971 1.00 0.00 C +ATOM 197 OE1 GLU C 3 0.952 2.896 -0.040 1.00 0.00 O +ATOM 198 OE2 GLU C 3 1.428 2.738 2.052 1.00 0.00 O +ATOM 199 C GLU C 3 5.379 4.873 3.504 1.00 0.00 C +ATOM 200 O GLU C 3 5.118 4.801 4.725 1.00 0.00 O +ATOM 201 N GLU C 4 6.136 5.846 3.025 1.00 0.00 N +ATOM 202 H GLU C 4 6.110 5.988 2.025 1.00 0.00 H +ATOM 203 CA GLU C 4 6.803 7.011 3.685 1.00 0.00 C +ATOM 204 HA GLU C 4 6.067 7.410 4.436 1.00 0.00 H +ATOM 205 CB GLU C 4 8.129 6.638 4.366 1.00 0.00 C +ATOM 206 HB2 GLU C 4 8.042 5.590 4.721 1.00 0.00 H +ATOM 207 HB3 GLU C 4 8.955 7.049 3.709 1.00 0.00 H +ATOM 208 CG GLU C 4 8.388 7.314 5.781 1.00 0.00 C +ATOM 209 HG2 GLU C 4 8.512 8.387 5.540 1.00 0.00 H +ATOM 210 HG3 GLU C 4 7.553 7.109 6.424 1.00 0.00 H +ATOM 211 CD GLU C 4 9.724 6.689 6.394 1.00 0.00 C +ATOM 212 OE1 GLU C 4 9.749 6.566 7.657 1.00 0.00 O +ATOM 213 OE2 GLU C 4 10.612 6.285 5.659 1.00 0.00 O +ATOM 214 C GLU C 4 6.922 8.198 2.769 1.00 0.00 C +ATOM 215 O GLU C 4 7.057 8.026 1.562 1.00 0.00 O +ATOM 216 N GLU C 5 7.126 9.436 3.352 1.00 0.00 N +ATOM 217 H GLU C 5 7.287 9.572 4.325 1.00 0.00 H +ATOM 218 CA GLU C 5 7.476 10.613 2.560 1.00 0.00 C +ATOM 219 HA GLU C 5 7.995 10.221 1.650 1.00 0.00 H +ATOM 220 CB GLU C 5 6.184 11.241 2.067 1.00 0.00 C +ATOM 221 HB2 GLU C 5 5.359 10.620 1.764 1.00 0.00 H +ATOM 222 HB3 GLU C 5 5.775 11.697 2.964 1.00 0.00 H +ATOM 223 CG GLU C 5 6.360 12.293 0.822 1.00 0.00 C +ATOM 224 HG2 GLU C 5 7.161 13.060 1.112 1.00 0.00 H +ATOM 225 HG3 GLU C 5 6.694 11.755 -0.061 1.00 0.00 H +ATOM 226 CD GLU C 5 5.131 13.102 0.333 1.00 0.00 C +ATOM 227 OE1 GLU C 5 4.029 12.966 0.964 1.00 0.00 O +ATOM 228 OE2 GLU C 5 5.315 13.973 -0.582 1.00 0.00 O +ATOM 229 C GLU C 5 8.413 11.671 3.290 1.00 0.00 C +ATOM 230 O GLU C 5 8.106 12.102 4.454 1.00 0.00 O +ATOM 231 OXT GLU C 5 9.392 12.088 2.578 1.00 0.00 O +TER 232 GLU C 5 +ENDMDL +MODEL 3 +ATOM 1 N ASP A 1 -5.740 -4.440 2.106 1.00 0.00 N +ATOM 2 H ASP A 1 -5.373 -5.227 2.649 1.00 0.00 H +ATOM 3 H2 ASP A 1 -5.622 -3.532 2.590 1.00 0.00 H +ATOM 4 H3 ASP A 1 -5.200 -4.449 1.256 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.186 -4.826 1.866 1.00 0.00 C +ATOM 6 HA ASP A 1 -6.950 -5.549 1.101 1.00 0.00 H +ATOM 7 CB ASP A 1 -7.884 -5.615 2.941 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -8.175 -4.947 3.736 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.935 -5.912 2.558 1.00 0.00 H +ATOM 10 CG ASP A 1 -7.098 -6.876 3.359 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -7.704 -7.740 4.057 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -5.867 -6.894 3.167 1.00 0.00 O +ATOM 13 C ASP A 1 -8.033 -3.672 1.392 1.00 0.00 C +ATOM 14 O ASP A 1 -8.492 -3.672 0.256 1.00 0.00 O +ATOM 15 N ASP A 2 -8.274 -2.628 2.247 1.00 0.00 N +ATOM 16 H ASP A 2 -7.932 -2.625 3.224 1.00 0.00 H +ATOM 17 CA ASP A 2 -9.021 -1.392 1.757 1.00 0.00 C +ATOM 18 HA ASP A 2 -9.782 -1.676 1.103 1.00 0.00 H +ATOM 19 CB ASP A 2 -9.683 -0.503 2.887 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -8.986 -0.251 3.610 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -9.956 0.402 2.369 1.00 0.00 H +ATOM 22 CG ASP A 2 -11.001 -0.990 3.520 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -11.624 -1.860 2.930 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -11.380 -0.580 4.671 1.00 0.00 O +ATOM 25 C ASP A 2 -8.174 -0.499 0.787 1.00 0.00 C +ATOM 26 O ASP A 2 -8.709 0.257 0.003 1.00 0.00 O +ATOM 27 N ASP A 3 -6.866 -0.704 0.988 1.00 0.00 N +ATOM 28 H ASP A 3 -6.559 -1.465 1.646 1.00 0.00 H +ATOM 29 CA ASP A 3 -5.705 -0.033 0.510 1.00 0.00 C +ATOM 30 HA ASP A 3 -5.898 1.043 0.485 1.00 0.00 H +ATOM 31 CB ASP A 3 -4.589 -0.263 1.571 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -4.013 -1.093 1.185 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -4.017 0.691 1.631 1.00 0.00 H +ATOM 34 CG ASP A 3 -5.234 -0.629 2.968 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -5.328 0.238 3.825 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -5.464 -1.862 3.167 1.00 0.00 O +ATOM 37 C ASP A 3 -5.319 -0.432 -0.906 1.00 0.00 C +ATOM 38 O ASP A 3 -4.435 0.210 -1.435 1.00 0.00 O +ATOM 39 N ASP A 4 -5.903 -1.458 -1.517 1.00 0.00 N +ATOM 40 H ASP A 4 -6.655 -1.997 -1.057 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.218 -2.141 -2.567 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.147 -2.186 -2.320 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.574 -3.699 -2.434 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -6.663 -3.689 -2.520 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -5.043 -4.179 -3.233 1.00 0.00 H +ATOM 46 CG ASP A 4 -5.366 -4.389 -1.079 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -4.518 -3.924 -0.305 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -6.067 -5.420 -0.863 1.00 0.00 O +ATOM 49 C ASP A 4 -5.259 -1.526 -3.976 1.00 0.00 C +ATOM 50 O ASP A 4 -5.940 -2.074 -4.815 1.00 0.00 O +ATOM 51 N ASP A 5 -4.505 -0.458 -4.201 1.00 0.00 N +ATOM 52 H ASP A 5 -4.212 0.035 -3.367 1.00 0.00 H +ATOM 53 CA ASP A 5 -3.891 -0.076 -5.499 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.930 -0.864 -6.346 1.00 0.00 H +ATOM 55 CB ASP A 5 -4.638 1.128 -6.061 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -5.640 0.868 -5.849 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -4.318 1.928 -5.391 1.00 0.00 H +ATOM 58 CG ASP A 5 -4.493 1.529 -7.556 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.442 0.625 -8.420 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -4.668 2.684 -7.857 1.00 0.00 O +ATOM 61 C ASP A 5 -2.411 0.236 -5.362 1.00 0.00 C +ATOM 62 O ASP A 5 -1.721 -0.753 -4.942 1.00 0.00 O +ATOM 63 OXT ASP A 5 -1.889 1.366 -5.321 1.00 0.00 O +TER 64 ASP A 5 +ATOM 65 N GLN B 1 -0.123 0.967 -3.289 1.00 0.00 N +ATOM 66 H GLN B 1 -0.798 0.610 -3.988 1.00 0.00 H +ATOM 67 H2 GLN B 1 0.490 0.192 -3.076 1.00 0.00 H +ATOM 68 H3 GLN B 1 0.409 1.734 -3.808 1.00 0.00 H +ATOM 69 CA GLN B 1 -0.807 1.396 -2.061 1.00 0.00 C +ATOM 70 HA GLN B 1 -0.003 1.755 -1.494 1.00 0.00 H +ATOM 71 CB GLN B 1 -1.867 2.516 -2.328 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -1.409 3.283 -3.022 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -2.681 1.934 -2.715 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.399 3.323 -1.112 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -2.358 2.640 -0.257 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.708 4.123 -0.812 1.00 0.00 H +ATOM 77 CD GLN B 1 -3.878 3.803 -1.140 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -4.202 4.921 -0.823 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -4.797 2.976 -1.452 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -5.708 3.226 -1.465 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -4.477 1.983 -1.631 1.00 0.00 H +ATOM 82 C GLN B 1 -1.411 0.237 -1.390 1.00 0.00 C +ATOM 83 O GLN B 1 -1.339 0.150 -0.174 1.00 0.00 O +ATOM 84 N GLN B 2 -1.819 -0.858 -2.064 1.00 0.00 N +ATOM 85 H GLN B 2 -1.996 -0.775 -3.031 1.00 0.00 H +ATOM 86 CA GLN B 2 -1.529 -2.274 -1.596 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.323 -2.498 -0.825 1.00 0.00 H +ATOM 88 CB GLN B 2 -1.720 -3.156 -2.822 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.625 -2.839 -3.341 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -0.946 -2.838 -3.471 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.771 -4.662 -2.792 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.968 -5.032 -2.120 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -2.749 -4.983 -2.398 1.00 0.00 H +ATOM 94 CD GLN B 2 -1.700 -5.227 -4.168 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.546 -6.397 -4.335 1.00 0.00 O +ATOM 96 NE2 GLN B 2 -1.527 -4.472 -5.224 1.00 0.00 N +ATOM 97 HE21 GLN B 2 -1.404 -4.907 -6.130 1.00 0.00 H +ATOM 98 HE22 GLN B 2 -1.520 -3.426 -5.073 1.00 0.00 H +ATOM 99 C GLN B 2 -0.127 -2.406 -0.958 1.00 0.00 C +ATOM 100 O GLN B 2 0.759 -1.580 -1.183 1.00 0.00 O +ATOM 101 N GLN B 3 0.137 -3.498 -0.320 1.00 0.00 N +ATOM 102 H GLN B 3 -0.661 -4.061 -0.125 1.00 0.00 H +ATOM 103 CA GLN B 3 1.552 -3.952 -0.083 1.00 0.00 C +ATOM 104 HA GLN B 3 2.046 -3.161 0.370 1.00 0.00 H +ATOM 105 CB GLN B 3 1.424 -5.090 0.914 1.00 0.00 C +ATOM 106 HB2 GLN B 3 0.979 -4.586 1.813 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.792 -5.900 0.482 1.00 0.00 H +ATOM 108 CG GLN B 3 2.770 -5.783 1.179 1.00 0.00 C +ATOM 109 HG2 GLN B 3 2.987 -6.431 0.361 1.00 0.00 H +ATOM 110 HG3 GLN B 3 3.639 -5.142 1.455 1.00 0.00 H +ATOM 111 CD GLN B 3 2.777 -6.750 2.338 1.00 0.00 C +ATOM 112 OE1 GLN B 3 3.352 -7.825 2.281 1.00 0.00 O +ATOM 113 NE2 GLN B 3 2.174 -6.417 3.430 1.00 0.00 N +ATOM 114 HE21 GLN B 3 2.380 -6.884 4.245 1.00 0.00 H +ATOM 115 HE22 GLN B 3 1.691 -5.506 3.498 1.00 0.00 H +ATOM 116 C GLN B 3 2.229 -4.379 -1.436 1.00 0.00 C +ATOM 117 O GLN B 3 2.421 -5.583 -1.701 1.00 0.00 O +ATOM 118 N GLN B 4 2.616 -3.366 -2.196 1.00 0.00 N +ATOM 119 H GLN B 4 2.703 -2.441 -1.784 1.00 0.00 H +ATOM 120 CA GLN B 4 3.125 -3.407 -3.513 1.00 0.00 C +ATOM 121 HA GLN B 4 4.072 -3.972 -3.591 1.00 0.00 H +ATOM 122 CB GLN B 4 2.141 -4.120 -4.500 1.00 0.00 C +ATOM 123 HB2 GLN B 4 1.895 -5.080 -4.032 1.00 0.00 H +ATOM 124 HB3 GLN B 4 1.200 -3.537 -4.536 1.00 0.00 H +ATOM 125 CG GLN B 4 2.564 -4.218 -5.970 1.00 0.00 C +ATOM 126 HG2 GLN B 4 3.623 -3.928 -6.202 1.00 0.00 H +ATOM 127 HG3 GLN B 4 2.482 -5.276 -6.207 1.00 0.00 H +ATOM 128 CD GLN B 4 1.721 -3.487 -7.060 1.00 0.00 C +ATOM 129 OE1 GLN B 4 1.242 -4.087 -7.983 1.00 0.00 O +ATOM 130 NE2 GLN B 4 1.437 -2.189 -6.921 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.765 -1.837 -7.529 1.00 0.00 H +ATOM 132 HE22 GLN B 4 1.751 -1.701 -6.087 1.00 0.00 H +ATOM 133 C GLN B 4 3.436 -2.078 -4.029 1.00 0.00 C +ATOM 134 O GLN B 4 2.445 -1.326 -4.267 1.00 0.00 O +ATOM 135 N GLN B 5 4.641 -1.812 -4.493 1.00 0.00 N +ATOM 136 H GLN B 5 5.322 -2.474 -4.300 1.00 0.00 H +ATOM 137 CA GLN B 5 5.121 -0.497 -5.081 1.00 0.00 C +ATOM 138 HA GLN B 5 4.314 -0.053 -5.548 1.00 0.00 H +ATOM 139 CB GLN B 5 5.543 0.525 -4.049 1.00 0.00 C +ATOM 140 HB2 GLN B 5 6.597 0.429 -3.754 1.00 0.00 H +ATOM 141 HB3 GLN B 5 5.573 1.479 -4.533 1.00 0.00 H +ATOM 142 CG GLN B 5 4.735 0.614 -2.720 1.00 0.00 C +ATOM 143 HG2 GLN B 5 4.517 -0.355 -2.199 1.00 0.00 H +ATOM 144 HG3 GLN B 5 5.364 1.034 -1.998 1.00 0.00 H +ATOM 145 CD GLN B 5 3.479 1.441 -2.514 1.00 0.00 C +ATOM 146 OE1 GLN B 5 3.055 2.268 -3.264 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.940 1.166 -1.339 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.310 1.827 -0.926 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.288 0.471 -0.751 1.00 0.00 H +ATOM 150 C GLN B 5 6.177 -0.710 -6.229 1.00 0.00 C +ATOM 151 O GLN B 5 6.725 -1.847 -6.435 1.00 0.00 O +ATOM 152 OXT GLN B 5 6.358 0.241 -7.011 1.00 0.00 O +TER 153 GLN B 5 +ATOM 154 N GLU C 1 0.634 0.363 1.788 1.00 0.00 N +ATOM 155 H GLU C 1 -0.108 -0.014 1.244 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.418 0.028 1.275 1.00 0.00 H +ATOM 157 H3 GLU C 1 0.659 1.365 1.690 1.00 0.00 H +ATOM 158 CA GLU C 1 0.613 -0.008 3.208 1.00 0.00 C +ATOM 159 HA GLU C 1 -0.249 0.430 3.720 1.00 0.00 H +ATOM 160 CB GLU C 1 0.555 -1.574 3.423 1.00 0.00 C +ATOM 161 HB2 GLU C 1 -0.474 -1.878 3.469 1.00 0.00 H +ATOM 162 HB3 GLU C 1 1.142 -1.981 2.619 1.00 0.00 H +ATOM 163 CG GLU C 1 1.281 -1.975 4.693 1.00 0.00 C +ATOM 164 HG2 GLU C 1 2.281 -1.644 4.753 1.00 0.00 H +ATOM 165 HG3 GLU C 1 0.673 -1.505 5.506 1.00 0.00 H +ATOM 166 CD GLU C 1 1.250 -3.521 4.938 1.00 0.00 C +ATOM 167 OE1 GLU C 1 2.027 -4.044 5.767 1.00 0.00 O +ATOM 168 OE2 GLU C 1 0.644 -4.314 4.199 1.00 0.00 O +ATOM 169 C GLU C 1 1.852 0.626 3.866 1.00 0.00 C +ATOM 170 O GLU C 1 1.781 1.109 4.957 1.00 0.00 O +ATOM 171 N GLU C 2 2.977 0.499 3.171 1.00 0.00 N +ATOM 172 H GLU C 2 2.902 0.173 2.206 1.00 0.00 H +ATOM 173 CA GLU C 2 4.385 0.794 3.465 1.00 0.00 C +ATOM 174 HA GLU C 2 4.494 0.838 4.591 1.00 0.00 H +ATOM 175 CB GLU C 2 5.220 -0.312 2.878 1.00 0.00 C +ATOM 176 HB2 GLU C 2 6.275 -0.251 3.272 1.00 0.00 H +ATOM 177 HB3 GLU C 2 4.803 -1.207 3.348 1.00 0.00 H +ATOM 178 CG GLU C 2 5.367 -0.497 1.354 1.00 0.00 C +ATOM 179 HG2 GLU C 2 5.437 0.486 0.887 1.00 0.00 H +ATOM 180 HG3 GLU C 2 6.275 -1.113 1.156 1.00 0.00 H +ATOM 181 CD GLU C 2 4.214 -1.207 0.609 1.00 0.00 C +ATOM 182 OE1 GLU C 2 4.401 -2.087 -0.278 1.00 0.00 O +ATOM 183 OE2 GLU C 2 3.080 -0.676 0.725 1.00 0.00 O +ATOM 184 C GLU C 2 4.903 2.241 3.049 1.00 0.00 C +ATOM 185 O GLU C 2 6.120 2.428 3.024 1.00 0.00 O +ATOM 186 N GLU C 3 3.951 3.145 2.669 1.00 0.00 N +ATOM 187 H GLU C 3 2.956 2.927 2.797 1.00 0.00 H +ATOM 188 CA GLU C 3 4.323 4.483 2.219 1.00 0.00 C +ATOM 189 HA GLU C 3 5.086 4.387 1.426 1.00 0.00 H +ATOM 190 CB GLU C 3 3.102 5.276 1.693 1.00 0.00 C +ATOM 191 HB2 GLU C 3 2.363 5.506 2.456 1.00 0.00 H +ATOM 192 HB3 GLU C 3 3.430 6.119 1.177 1.00 0.00 H +ATOM 193 CG GLU C 3 2.438 4.488 0.526 1.00 0.00 C +ATOM 194 HG2 GLU C 3 1.752 5.081 -0.078 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.211 4.042 -0.097 1.00 0.00 H +ATOM 196 CD GLU C 3 1.527 3.308 1.018 1.00 0.00 C +ATOM 197 OE1 GLU C 3 1.051 2.570 0.053 1.00 0.00 O +ATOM 198 OE2 GLU C 3 1.292 2.894 2.156 1.00 0.00 O +ATOM 199 C GLU C 3 5.071 5.227 3.336 1.00 0.00 C +ATOM 200 O GLU C 3 4.525 5.436 4.426 1.00 0.00 O +ATOM 201 N GLU C 4 6.181 5.840 2.951 1.00 0.00 N +ATOM 202 H GLU C 4 6.424 5.731 2.019 1.00 0.00 H +ATOM 203 CA GLU C 4 6.912 6.906 3.680 1.00 0.00 C +ATOM 204 HA GLU C 4 6.328 7.231 4.525 1.00 0.00 H +ATOM 205 CB GLU C 4 8.209 6.136 4.355 1.00 0.00 C +ATOM 206 HB2 GLU C 4 7.825 5.310 5.015 1.00 0.00 H +ATOM 207 HB3 GLU C 4 8.896 5.711 3.588 1.00 0.00 H +ATOM 208 CG GLU C 4 8.960 7.074 5.309 1.00 0.00 C +ATOM 209 HG2 GLU C 4 9.409 7.793 4.638 1.00 0.00 H +ATOM 210 HG3 GLU C 4 8.350 7.681 6.004 1.00 0.00 H +ATOM 211 CD GLU C 4 10.062 6.331 6.141 1.00 0.00 C +ATOM 212 OE1 GLU C 4 9.868 6.315 7.400 1.00 0.00 O +ATOM 213 OE2 GLU C 4 11.044 5.885 5.538 1.00 0.00 O +ATOM 214 C GLU C 4 7.139 8.089 2.756 1.00 0.00 C +ATOM 215 O GLU C 4 7.200 7.838 1.521 1.00 0.00 O +ATOM 216 N GLU C 5 7.300 9.337 3.203 1.00 0.00 N +ATOM 217 H GLU C 5 7.260 9.438 4.175 1.00 0.00 H +ATOM 218 CA GLU C 5 7.501 10.520 2.383 1.00 0.00 C +ATOM 219 HA GLU C 5 8.167 10.299 1.577 1.00 0.00 H +ATOM 220 CB GLU C 5 6.084 11.058 1.978 1.00 0.00 C +ATOM 221 HB2 GLU C 5 5.528 10.291 1.380 1.00 0.00 H +ATOM 222 HB3 GLU C 5 5.522 11.221 2.867 1.00 0.00 H +ATOM 223 CG GLU C 5 6.215 12.328 1.148 1.00 0.00 C +ATOM 224 HG2 GLU C 5 7.055 12.946 1.555 1.00 0.00 H +ATOM 225 HG3 GLU C 5 6.555 11.965 0.132 1.00 0.00 H +ATOM 226 CD GLU C 5 4.899 13.149 0.807 1.00 0.00 C +ATOM 227 OE1 GLU C 5 3.926 13.196 1.587 1.00 0.00 O +ATOM 228 OE2 GLU C 5 4.966 13.843 -0.250 1.00 0.00 O +ATOM 229 C GLU C 5 8.288 11.640 3.130 1.00 0.00 C +ATOM 230 O GLU C 5 7.812 12.070 4.183 1.00 0.00 O +ATOM 231 OXT GLU C 5 9.419 11.920 2.657 1.00 0.00 O +TER 232 GLU C 5 +ENDMDL +MODEL 4 +ATOM 1 N ASP A 1 -6.317 -4.542 2.081 1.00 0.00 N +ATOM 2 H ASP A 1 -5.857 -5.376 2.472 1.00 0.00 H +ATOM 3 H2 ASP A 1 -6.108 -3.715 2.637 1.00 0.00 H +ATOM 4 H3 ASP A 1 -5.976 -4.389 1.142 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.733 -4.888 2.233 1.00 0.00 C +ATOM 6 HA ASP A 1 -7.870 -5.891 1.846 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.248 -5.014 3.668 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -7.957 -4.120 4.176 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -9.336 -5.008 3.583 1.00 0.00 H +ATOM 10 CG ASP A 1 -7.805 -6.313 4.422 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -8.510 -6.688 5.347 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -6.898 -6.967 3.927 1.00 0.00 O +ATOM 13 C ASP A 1 -8.577 -3.928 1.413 1.00 0.00 C +ATOM 14 O ASP A 1 -8.904 -4.292 0.308 1.00 0.00 O +ATOM 15 N ASP A 2 -8.953 -2.739 1.917 1.00 0.00 N +ATOM 16 H ASP A 2 -8.312 -2.314 2.645 1.00 0.00 H +ATOM 17 CA ASP A 2 -9.691 -1.734 1.075 1.00 0.00 C +ATOM 18 HA ASP A 2 -10.240 -2.161 0.321 1.00 0.00 H +ATOM 19 CB ASP A 2 -10.496 -0.805 2.009 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -9.791 -0.269 2.657 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -10.978 -0.022 1.435 1.00 0.00 H +ATOM 22 CG ASP A 2 -11.627 -1.348 2.840 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -12.304 -2.263 2.434 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -11.965 -0.800 3.875 1.00 0.00 O +ATOM 25 C ASP A 2 -8.618 -0.814 0.312 1.00 0.00 C +ATOM 26 O ASP A 2 -8.978 0.022 -0.546 1.00 0.00 O +ATOM 27 N ASP A 3 -7.313 -1.028 0.703 1.00 0.00 N +ATOM 28 H ASP A 3 -7.089 -1.794 1.363 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.143 -0.218 0.463 1.00 0.00 C +ATOM 30 HA ASP A 3 -6.349 0.806 0.496 1.00 0.00 H +ATOM 31 CB ASP A 3 -5.118 -0.624 1.528 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -4.624 -1.533 1.180 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -4.423 0.234 1.589 1.00 0.00 H +ATOM 34 CG ASP A 3 -5.703 -0.951 2.900 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -5.389 -0.177 3.817 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -6.357 -2.029 3.060 1.00 0.00 O +ATOM 37 C ASP A 3 -5.487 -0.500 -0.866 1.00 0.00 C +ATOM 38 O ASP A 3 -4.574 0.226 -1.260 1.00 0.00 O +ATOM 39 N ASP A 4 -5.928 -1.453 -1.645 1.00 0.00 N +ATOM 40 H ASP A 4 -6.728 -1.917 -1.233 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.020 -2.211 -2.564 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.091 -2.103 -2.093 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.490 -3.704 -2.549 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -6.559 -3.694 -2.665 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -5.025 -4.259 -3.419 1.00 0.00 H +ATOM 46 CG ASP A 4 -5.182 -4.387 -1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -4.228 -3.935 -0.537 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -5.759 -5.483 -0.923 1.00 0.00 O +ATOM 49 C ASP A 4 -4.816 -1.648 -3.970 1.00 0.00 C +ATOM 50 O ASP A 4 -5.017 -2.363 -4.969 1.00 0.00 O +ATOM 51 N ASP A 5 -4.451 -0.344 -4.023 1.00 0.00 N +ATOM 52 H ASP A 5 -4.206 0.088 -3.149 1.00 0.00 H +ATOM 53 CA ASP A 5 -3.997 0.298 -5.229 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.978 -0.308 -6.139 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.008 1.405 -5.510 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -5.974 1.080 -5.051 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -4.704 2.204 -4.876 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.292 1.859 -6.981 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.559 1.513 -7.953 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -6.334 2.509 -7.148 1.00 0.00 O +ATOM 61 C ASP A 5 -2.491 0.774 -5.171 1.00 0.00 C +ATOM 62 O ASP A 5 -1.647 -0.114 -4.849 1.00 0.00 O +ATOM 63 OXT ASP A 5 -2.079 1.950 -5.219 1.00 0.00 O +TER 64 ASP A 5 +ATOM 65 N GLN B 1 -0.149 1.294 -2.947 1.00 0.00 N +ATOM 66 H GLN B 1 -0.649 1.054 -3.841 1.00 0.00 H +ATOM 67 H2 GLN B 1 0.587 0.638 -2.672 1.00 0.00 H +ATOM 68 H3 GLN B 1 0.378 2.175 -3.082 1.00 0.00 H +ATOM 69 CA GLN B 1 -1.103 1.378 -1.788 1.00 0.00 C +ATOM 70 HA GLN B 1 -0.579 1.698 -0.912 1.00 0.00 H +ATOM 71 CB GLN B 1 -2.173 2.433 -2.056 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -1.660 3.286 -2.555 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -3.008 1.914 -2.545 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.851 3.070 -0.843 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -3.201 2.327 -0.119 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -2.185 3.892 -0.456 1.00 0.00 H +ATOM 77 CD GLN B 1 -4.176 3.743 -1.274 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -4.376 4.954 -1.213 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -5.120 2.936 -1.667 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -5.898 3.349 -2.145 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -5.016 1.928 -1.605 1.00 0.00 H +ATOM 82 C GLN B 1 -1.633 0.045 -1.301 1.00 0.00 C +ATOM 83 O GLN B 1 -1.741 -0.266 -0.059 1.00 0.00 O +ATOM 84 N GLN B 2 -1.763 -0.888 -2.221 1.00 0.00 N +ATOM 85 H GLN B 2 -1.595 -0.609 -3.213 1.00 0.00 H +ATOM 86 CA GLN B 2 -1.503 -2.342 -1.917 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.289 -2.644 -1.232 1.00 0.00 H +ATOM 88 CB GLN B 2 -1.626 -3.084 -3.241 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.569 -2.775 -3.707 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -0.882 -2.708 -3.929 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.647 -4.582 -3.193 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.749 -4.993 -2.685 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -2.510 -4.975 -2.656 1.00 0.00 H +ATOM 94 CD GLN B 2 -1.560 -5.148 -4.640 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -0.652 -5.944 -4.771 1.00 0.00 O +ATOM 96 NE2 GLN B 2 -2.279 -4.597 -5.654 1.00 0.00 N +ATOM 97 HE21 GLN B 2 -1.881 -4.738 -6.536 1.00 0.00 H +ATOM 98 HE22 GLN B 2 -2.890 -3.783 -5.527 1.00 0.00 H +ATOM 99 C GLN B 2 -0.082 -2.438 -1.419 1.00 0.00 C +ATOM 100 O GLN B 2 0.725 -1.528 -1.683 1.00 0.00 O +ATOM 101 N GLN B 3 0.304 -3.570 -0.840 1.00 0.00 N +ATOM 102 H GLN B 3 -0.431 -4.279 -0.700 1.00 0.00 H +ATOM 103 CA GLN B 3 1.737 -3.980 -0.649 1.00 0.00 C +ATOM 104 HA GLN B 3 2.344 -3.137 -0.240 1.00 0.00 H +ATOM 105 CB GLN B 3 1.652 -5.167 0.316 1.00 0.00 C +ATOM 106 HB2 GLN B 3 1.176 -4.769 1.150 1.00 0.00 H +ATOM 107 HB3 GLN B 3 1.080 -5.916 -0.208 1.00 0.00 H +ATOM 108 CG GLN B 3 3.003 -5.742 0.766 1.00 0.00 C +ATOM 109 HG2 GLN B 3 3.682 -5.910 -0.093 1.00 0.00 H +ATOM 110 HG3 GLN B 3 3.536 -4.923 1.358 1.00 0.00 H +ATOM 111 CD GLN B 3 2.799 -6.963 1.633 1.00 0.00 C +ATOM 112 OE1 GLN B 3 3.239 -8.101 1.361 1.00 0.00 O +ATOM 113 NE2 GLN B 3 2.148 -6.689 2.770 1.00 0.00 N +ATOM 114 HE21 GLN B 3 1.848 -7.462 3.268 1.00 0.00 H +ATOM 115 HE22 GLN B 3 1.893 -5.734 3.108 1.00 0.00 H +ATOM 116 C GLN B 3 2.494 -4.352 -2.029 1.00 0.00 C +ATOM 117 O GLN B 3 2.815 -5.534 -2.316 1.00 0.00 O +ATOM 118 N GLN B 4 2.578 -3.326 -2.895 1.00 0.00 N +ATOM 119 H GLN B 4 2.306 -2.408 -2.622 1.00 0.00 H +ATOM 120 CA GLN B 4 3.135 -3.455 -4.182 1.00 0.00 C +ATOM 121 HA GLN B 4 3.997 -4.150 -4.170 1.00 0.00 H +ATOM 122 CB GLN B 4 2.038 -4.085 -5.051 1.00 0.00 C +ATOM 123 HB2 GLN B 4 2.120 -5.147 -5.087 1.00 0.00 H +ATOM 124 HB3 GLN B 4 1.122 -3.760 -4.607 1.00 0.00 H +ATOM 125 CG GLN B 4 1.949 -3.690 -6.486 1.00 0.00 C +ATOM 126 HG2 GLN B 4 2.677 -2.879 -6.791 1.00 0.00 H +ATOM 127 HG3 GLN B 4 2.223 -4.402 -7.286 1.00 0.00 H +ATOM 128 CD GLN B 4 0.642 -3.020 -6.925 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.087 -3.317 -7.851 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.303 -1.988 -6.176 1.00 0.00 N +ATOM 131 HE21 GLN B 4 -0.471 -1.454 -6.474 1.00 0.00 H +ATOM 132 HE22 GLN B 4 0.903 -1.582 -5.463 1.00 0.00 H +ATOM 133 C GLN B 4 3.612 -2.053 -4.636 1.00 0.00 C +ATOM 134 O GLN B 4 2.771 -1.189 -4.905 1.00 0.00 O +ATOM 135 N GLN B 5 4.927 -1.838 -4.841 1.00 0.00 N +ATOM 136 H GLN B 5 5.500 -2.662 -4.661 1.00 0.00 H +ATOM 137 CA GLN B 5 5.556 -0.563 -5.215 1.00 0.00 C +ATOM 138 HA GLN B 5 4.759 0.115 -5.620 1.00 0.00 H +ATOM 139 CB GLN B 5 6.081 0.044 -3.929 1.00 0.00 C +ATOM 140 HB2 GLN B 5 6.977 -0.543 -3.660 1.00 0.00 H +ATOM 141 HB3 GLN B 5 6.392 1.040 -4.199 1.00 0.00 H +ATOM 142 CG GLN B 5 5.263 0.073 -2.664 1.00 0.00 C +ATOM 143 HG2 GLN B 5 4.957 -0.916 -2.363 1.00 0.00 H +ATOM 144 HG3 GLN B 5 5.869 0.540 -1.850 1.00 0.00 H +ATOM 145 CD GLN B 5 4.057 0.997 -2.653 1.00 0.00 C +ATOM 146 OE1 GLN B 5 3.882 1.795 -3.587 1.00 0.00 O +ATOM 147 NE2 GLN B 5 3.183 0.816 -1.599 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.482 1.570 -1.488 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.507 0.272 -0.829 1.00 0.00 H +ATOM 150 C GLN B 5 6.644 -0.756 -6.339 1.00 0.00 C +ATOM 151 O GLN B 5 7.548 -1.589 -6.053 1.00 0.00 O +ATOM 152 OXT GLN B 5 6.556 -0.112 -7.371 1.00 0.00 O +TER 153 GLN B 5 +ATOM 154 N GLU C 1 0.699 0.019 1.543 1.00 0.00 N +ATOM 155 H GLU C 1 -0.225 -0.263 1.267 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.336 -0.479 1.034 1.00 0.00 H +ATOM 157 H3 GLU C 1 0.887 1.041 1.340 1.00 0.00 H +ATOM 158 CA GLU C 1 0.876 -0.196 2.989 1.00 0.00 C +ATOM 159 HA GLU C 1 0.096 0.252 3.508 1.00 0.00 H +ATOM 160 CB GLU C 1 1.013 -1.676 3.359 1.00 0.00 C +ATOM 161 HB2 GLU C 1 0.053 -2.116 2.921 1.00 0.00 H +ATOM 162 HB3 GLU C 1 1.834 -2.100 2.723 1.00 0.00 H +ATOM 163 CG GLU C 1 1.119 -2.068 4.847 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.878 -1.541 5.345 1.00 0.00 H +ATOM 165 HG3 GLU C 1 0.122 -1.868 5.311 1.00 0.00 H +ATOM 166 CD GLU C 1 1.308 -3.600 5.091 1.00 0.00 C +ATOM 167 OE1 GLU C 1 1.342 -4.159 6.252 1.00 0.00 O +ATOM 168 OE2 GLU C 1 1.491 -4.291 4.111 1.00 0.00 O +ATOM 169 C GLU C 1 2.073 0.568 3.435 1.00 0.00 C +ATOM 170 O GLU C 1 1.920 1.374 4.429 1.00 0.00 O +ATOM 171 N GLU C 2 3.245 0.300 2.869 1.00 0.00 N +ATOM 172 H GLU C 2 3.266 -0.415 2.169 1.00 0.00 H +ATOM 173 CA GLU C 2 4.488 0.848 3.143 1.00 0.00 C +ATOM 174 HA GLU C 2 4.587 1.011 4.214 1.00 0.00 H +ATOM 175 CB GLU C 2 5.537 -0.231 2.660 1.00 0.00 C +ATOM 176 HB2 GLU C 2 6.530 0.080 2.949 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.430 -1.190 3.169 1.00 0.00 H +ATOM 178 CG GLU C 2 5.653 -0.438 1.077 1.00 0.00 C +ATOM 179 HG2 GLU C 2 5.569 0.517 0.501 1.00 0.00 H +ATOM 180 HG3 GLU C 2 6.646 -0.879 0.848 1.00 0.00 H +ATOM 181 CD GLU C 2 4.601 -1.391 0.405 1.00 0.00 C +ATOM 182 OE1 GLU C 2 5.053 -2.312 -0.300 1.00 0.00 O +ATOM 183 OE2 GLU C 2 3.407 -1.002 0.522 1.00 0.00 O +ATOM 184 C GLU C 2 4.736 2.249 2.529 1.00 0.00 C +ATOM 185 O GLU C 2 5.940 2.531 2.284 1.00 0.00 O +ATOM 186 N GLU C 3 3.738 3.096 2.163 1.00 0.00 N +ATOM 187 H GLU C 3 2.811 2.851 2.452 1.00 0.00 H +ATOM 188 CA GLU C 3 3.995 4.529 1.829 1.00 0.00 C +ATOM 189 HA GLU C 3 4.611 4.576 0.907 1.00 0.00 H +ATOM 190 CB GLU C 3 2.621 5.158 1.518 1.00 0.00 C +ATOM 191 HB2 GLU C 3 1.972 4.985 2.313 1.00 0.00 H +ATOM 192 HB3 GLU C 3 2.698 6.261 1.637 1.00 0.00 H +ATOM 193 CG GLU C 3 1.906 4.749 0.258 1.00 0.00 C +ATOM 194 HG2 GLU C 3 1.005 5.358 0.157 1.00 0.00 H +ATOM 195 HG3 GLU C 3 2.549 4.826 -0.609 1.00 0.00 H +ATOM 196 CD GLU C 3 1.352 3.295 0.304 1.00 0.00 C +ATOM 197 OE1 GLU C 3 1.332 2.676 -0.787 1.00 0.00 O +ATOM 198 OE2 GLU C 3 0.951 2.831 1.382 1.00 0.00 O +ATOM 199 C GLU C 3 4.687 5.355 2.970 1.00 0.00 C +ATOM 200 O GLU C 3 4.151 5.466 4.102 1.00 0.00 O +ATOM 201 N GLU C 4 5.812 5.896 2.565 1.00 0.00 N +ATOM 202 H GLU C 4 6.224 5.572 1.724 1.00 0.00 H +ATOM 203 CA GLU C 4 6.702 6.677 3.462 1.00 0.00 C +ATOM 204 HA GLU C 4 6.203 7.090 4.374 1.00 0.00 H +ATOM 205 CB GLU C 4 7.893 5.879 3.972 1.00 0.00 C +ATOM 206 HB2 GLU C 4 7.576 4.928 4.396 1.00 0.00 H +ATOM 207 HB3 GLU C 4 8.481 5.680 3.094 1.00 0.00 H +ATOM 208 CG GLU C 4 8.735 6.802 4.903 1.00 0.00 C +ATOM 209 HG2 GLU C 4 9.207 7.628 4.366 1.00 0.00 H +ATOM 210 HG3 GLU C 4 8.114 7.117 5.687 1.00 0.00 H +ATOM 211 CD GLU C 4 9.923 6.102 5.632 1.00 0.00 C +ATOM 212 OE1 GLU C 4 9.886 5.979 6.884 1.00 0.00 O +ATOM 213 OE2 GLU C 4 10.911 5.743 5.016 1.00 0.00 O +ATOM 214 C GLU C 4 7.099 7.957 2.754 1.00 0.00 C +ATOM 215 O GLU C 4 7.554 7.984 1.630 1.00 0.00 O +ATOM 216 N GLU C 5 6.863 9.154 3.384 1.00 0.00 N +ATOM 217 H GLU C 5 6.603 9.177 4.318 1.00 0.00 H +ATOM 218 CA GLU C 5 7.089 10.529 2.817 1.00 0.00 C +ATOM 219 HA GLU C 5 8.064 10.596 2.291 1.00 0.00 H +ATOM 220 CB GLU C 5 5.886 10.926 1.799 1.00 0.00 C +ATOM 221 HB2 GLU C 5 6.046 10.536 0.831 1.00 0.00 H +ATOM 222 HB3 GLU C 5 4.874 10.771 2.196 1.00 0.00 H +ATOM 223 CG GLU C 5 6.035 12.430 1.567 1.00 0.00 C +ATOM 224 HG2 GLU C 5 5.794 13.033 2.415 1.00 0.00 H +ATOM 225 HG3 GLU C 5 7.033 12.517 1.352 1.00 0.00 H +ATOM 226 CD GLU C 5 5.078 12.949 0.448 1.00 0.00 C +ATOM 227 OE1 GLU C 5 3.882 12.543 0.488 1.00 0.00 O +ATOM 228 OE2 GLU C 5 5.468 13.856 -0.340 1.00 0.00 O +ATOM 229 C GLU C 5 7.210 11.388 4.066 1.00 0.00 C +ATOM 230 O GLU C 5 6.582 11.060 5.090 1.00 0.00 O +ATOM 231 OXT GLU C 5 7.926 12.373 3.970 1.00 0.00 O +TER 232 GLU C 5 +ENDMDL +MODEL 5 +ATOM 1 N ASP A 1 -6.615 -4.977 1.627 1.00 0.00 N +ATOM 2 H ASP A 1 -6.024 -5.787 1.809 1.00 0.00 H +ATOM 3 H2 ASP A 1 -6.335 -4.330 2.277 1.00 0.00 H +ATOM 4 H3 ASP A 1 -6.442 -4.722 0.605 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.998 -5.473 1.777 1.00 0.00 C +ATOM 6 HA ASP A 1 -8.040 -6.367 1.181 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.350 -5.984 3.126 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -7.938 -5.381 3.956 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -9.430 -6.135 3.202 1.00 0.00 H +ATOM 10 CG ASP A 1 -7.631 -7.361 3.366 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -8.254 -8.239 4.041 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -6.490 -7.560 2.851 1.00 0.00 O +ATOM 13 C ASP A 1 -9.145 -4.551 1.300 1.00 0.00 C +ATOM 14 O ASP A 1 -9.846 -4.895 0.394 1.00 0.00 O +ATOM 15 N ASP A 2 -9.227 -3.349 1.866 1.00 0.00 N +ATOM 16 H ASP A 2 -8.630 -3.145 2.623 1.00 0.00 H +ATOM 17 CA ASP A 2 -9.850 -2.213 1.188 1.00 0.00 C +ATOM 18 HA ASP A 2 -10.620 -2.612 0.567 1.00 0.00 H +ATOM 19 CB ASP A 2 -10.478 -1.314 2.227 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -9.767 -1.177 3.120 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -10.592 -0.286 1.765 1.00 0.00 H +ATOM 22 CG ASP A 2 -11.890 -1.682 2.776 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -12.495 -2.563 2.169 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -12.345 -1.017 3.820 1.00 0.00 O +ATOM 25 C ASP A 2 -8.790 -1.485 0.312 1.00 0.00 C +ATOM 26 O ASP A 2 -9.158 -0.733 -0.580 1.00 0.00 O +ATOM 27 N ASP A 3 -7.498 -1.619 0.580 1.00 0.00 N +ATOM 28 H ASP A 3 -7.187 -2.119 1.382 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.402 -0.665 0.280 1.00 0.00 C +ATOM 30 HA ASP A 3 -6.803 0.336 0.369 1.00 0.00 H +ATOM 31 CB ASP A 3 -5.329 -0.770 1.376 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -4.685 -1.547 1.026 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -4.831 0.175 1.521 1.00 0.00 H +ATOM 34 CG ASP A 3 -5.869 -1.219 2.743 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -6.057 -0.362 3.618 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -6.143 -2.447 2.862 1.00 0.00 O +ATOM 37 C ASP A 3 -5.736 -0.917 -1.123 1.00 0.00 C +ATOM 38 O ASP A 3 -4.659 -0.354 -1.368 1.00 0.00 O +ATOM 39 N ASP A 4 -6.215 -1.864 -1.866 1.00 0.00 N +ATOM 40 H ASP A 4 -7.084 -2.343 -1.567 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.330 -2.505 -2.884 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.340 -2.505 -2.407 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.632 -4.050 -2.937 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -6.529 -4.256 -3.533 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -4.785 -4.595 -3.458 1.00 0.00 H +ATOM 46 CG ASP A 4 -5.784 -4.690 -1.563 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -4.820 -5.211 -0.970 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -6.939 -4.667 -1.060 1.00 0.00 O +ATOM 49 C ASP A 4 -5.169 -1.770 -4.248 1.00 0.00 C +ATOM 50 O ASP A 4 -5.183 -2.432 -5.351 1.00 0.00 O +ATOM 51 N ASP A 5 -4.869 -0.481 -4.230 1.00 0.00 N +ATOM 52 H ASP A 5 -4.839 -0.027 -3.373 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.223 0.265 -5.351 1.00 0.00 C +ATOM 54 HA ASP A 5 -4.069 -0.412 -6.159 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.221 1.291 -5.998 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -6.246 0.899 -5.840 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -5.362 2.233 -5.488 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.212 1.564 -7.501 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.152 1.314 -8.178 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -6.169 2.187 -8.005 1.00 0.00 O +ATOM 61 C ASP A 5 -2.789 0.702 -4.950 1.00 0.00 C +ATOM 62 O ASP A 5 -1.888 -0.172 -4.723 1.00 0.00 O +ATOM 63 OXT ASP A 5 -2.565 1.933 -4.730 1.00 0.00 O +TER 64 ASP A 5 +ATOM 65 N GLN B 1 -0.492 1.129 -2.593 1.00 0.00 N +ATOM 66 H GLN B 1 -1.031 1.312 -3.493 1.00 0.00 H +ATOM 67 H2 GLN B 1 0.024 0.276 -2.731 1.00 0.00 H +ATOM 68 H3 GLN B 1 0.082 1.973 -2.449 1.00 0.00 H +ATOM 69 CA GLN B 1 -1.379 1.199 -1.420 1.00 0.00 C +ATOM 70 HA GLN B 1 -0.837 1.612 -0.614 1.00 0.00 H +ATOM 71 CB GLN B 1 -2.570 2.117 -1.621 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -2.121 3.026 -2.097 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -3.215 1.592 -2.344 1.00 0.00 H +ATOM 74 CG GLN B 1 -3.378 2.503 -0.382 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -3.510 1.650 0.271 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -2.934 3.284 0.212 1.00 0.00 H +ATOM 77 CD GLN B 1 -4.822 2.995 -0.691 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -5.325 4.010 -0.204 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -5.521 2.368 -1.613 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -6.292 2.958 -1.915 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -5.386 1.477 -1.984 1.00 0.00 H +ATOM 82 C GLN B 1 -1.721 -0.215 -0.915 1.00 0.00 C +ATOM 83 O GLN B 1 -1.566 -0.489 0.240 1.00 0.00 O +ATOM 84 N GLN B 2 -1.948 -1.104 -1.898 1.00 0.00 N +ATOM 85 H GLN B 2 -2.190 -0.775 -2.858 1.00 0.00 H +ATOM 86 CA GLN B 2 -1.524 -2.486 -1.928 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.110 -3.108 -1.182 1.00 0.00 H +ATOM 88 CB GLN B 2 -1.675 -3.058 -3.325 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.572 -2.732 -3.733 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -0.865 -2.751 -3.925 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.674 -4.620 -3.295 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.885 -5.042 -2.689 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -2.535 -5.138 -2.876 1.00 0.00 H +ATOM 94 CD GLN B 2 -1.490 -5.150 -4.724 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -0.674 -5.964 -5.057 1.00 0.00 O +ATOM 96 NE2 GLN B 2 -2.199 -4.535 -5.701 1.00 0.00 N +ATOM 97 HE21 GLN B 2 -1.766 -4.665 -6.593 1.00 0.00 H +ATOM 98 HE22 GLN B 2 -2.973 -3.869 -5.503 1.00 0.00 H +ATOM 99 C GLN B 2 -0.055 -2.595 -1.426 1.00 0.00 C +ATOM 100 O GLN B 2 0.665 -1.634 -1.575 1.00 0.00 O +ATOM 101 N GLN B 3 0.427 -3.791 -0.899 1.00 0.00 N +ATOM 102 H GLN B 3 -0.305 -4.521 -0.762 1.00 0.00 H +ATOM 103 CA GLN B 3 1.880 -4.216 -0.612 1.00 0.00 C +ATOM 104 HA GLN B 3 2.324 -3.410 -0.051 1.00 0.00 H +ATOM 105 CB GLN B 3 1.719 -5.519 0.182 1.00 0.00 C +ATOM 106 HB2 GLN B 3 0.987 -5.535 0.952 1.00 0.00 H +ATOM 107 HB3 GLN B 3 1.396 -6.336 -0.411 1.00 0.00 H +ATOM 108 CG GLN B 3 3.059 -5.852 0.926 1.00 0.00 C +ATOM 109 HG2 GLN B 3 3.866 -6.032 0.219 1.00 0.00 H +ATOM 110 HG3 GLN B 3 3.349 -5.098 1.614 1.00 0.00 H +ATOM 111 CD GLN B 3 3.011 -7.195 1.645 1.00 0.00 C +ATOM 112 OE1 GLN B 3 3.655 -8.167 1.291 1.00 0.00 O +ATOM 113 NE2 GLN B 3 2.325 -7.271 2.822 1.00 0.00 N +ATOM 114 HE21 GLN B 3 2.016 -8.154 3.239 1.00 0.00 H +ATOM 115 HE22 GLN B 3 2.066 -6.325 3.200 1.00 0.00 H +ATOM 116 C GLN B 3 2.664 -4.426 -1.933 1.00 0.00 C +ATOM 117 O GLN B 3 2.928 -5.567 -2.362 1.00 0.00 O +ATOM 118 N GLN B 4 2.941 -3.369 -2.677 1.00 0.00 N +ATOM 119 H GLN B 4 2.710 -2.433 -2.271 1.00 0.00 H +ATOM 120 CA GLN B 4 3.412 -3.366 -4.042 1.00 0.00 C +ATOM 121 HA GLN B 4 4.244 -4.111 -4.108 1.00 0.00 H +ATOM 122 CB GLN B 4 2.148 -3.876 -4.819 1.00 0.00 C +ATOM 123 HB2 GLN B 4 2.137 -4.996 -4.808 1.00 0.00 H +ATOM 124 HB3 GLN B 4 1.218 -3.556 -4.336 1.00 0.00 H +ATOM 125 CG GLN B 4 2.042 -3.532 -6.307 1.00 0.00 C +ATOM 126 HG2 GLN B 4 2.902 -2.941 -6.631 1.00 0.00 H +ATOM 127 HG3 GLN B 4 2.101 -4.482 -6.864 1.00 0.00 H +ATOM 128 CD GLN B 4 0.777 -2.836 -6.629 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.068 -3.410 -7.296 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.585 -1.634 -6.136 1.00 0.00 N +ATOM 131 HE21 GLN B 4 -0.280 -1.238 -6.256 1.00 0.00 H +ATOM 132 HE22 GLN B 4 1.314 -1.186 -5.567 1.00 0.00 H +ATOM 133 C GLN B 4 3.774 -1.975 -4.460 1.00 0.00 C +ATOM 134 O GLN B 4 2.903 -1.087 -4.539 1.00 0.00 O +ATOM 135 N GLN B 5 5.041 -1.789 -4.825 1.00 0.00 N +ATOM 136 H GLN B 5 5.678 -2.550 -4.926 1.00 0.00 H +ATOM 137 CA GLN B 5 5.568 -0.518 -5.322 1.00 0.00 C +ATOM 138 HA GLN B 5 4.741 0.008 -5.783 1.00 0.00 H +ATOM 139 CB GLN B 5 6.090 0.392 -4.171 1.00 0.00 C +ATOM 140 HB2 GLN B 5 7.141 0.079 -4.051 1.00 0.00 H +ATOM 141 HB3 GLN B 5 6.261 1.402 -4.534 1.00 0.00 H +ATOM 142 CG GLN B 5 5.295 0.418 -2.814 1.00 0.00 C +ATOM 143 HG2 GLN B 5 4.917 -0.554 -2.662 1.00 0.00 H +ATOM 144 HG3 GLN B 5 6.042 0.648 -2.022 1.00 0.00 H +ATOM 145 CD GLN B 5 4.159 1.411 -2.690 1.00 0.00 C +ATOM 146 OE1 GLN B 5 4.052 2.463 -3.272 1.00 0.00 O +ATOM 147 NE2 GLN B 5 3.284 1.107 -1.821 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.578 1.857 -1.484 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.418 0.270 -1.311 1.00 0.00 H +ATOM 150 C GLN B 5 6.602 -0.745 -6.491 1.00 0.00 C +ATOM 151 O GLN B 5 6.978 -1.938 -6.621 1.00 0.00 O +ATOM 152 OXT GLN B 5 6.919 0.195 -7.206 1.00 0.00 O +TER 153 GLN B 5 +ATOM 154 N GLU C 1 1.013 -0.388 1.319 1.00 0.00 N +ATOM 155 H GLU C 1 0.135 -0.847 1.022 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.833 -0.781 0.761 1.00 0.00 H +ATOM 157 H3 GLU C 1 0.865 0.612 1.136 1.00 0.00 H +ATOM 158 CA GLU C 1 1.232 -0.618 2.722 1.00 0.00 C +ATOM 159 HA GLU C 1 0.356 -0.223 3.263 1.00 0.00 H +ATOM 160 CB GLU C 1 1.324 -2.154 2.832 1.00 0.00 C +ATOM 161 HB2 GLU C 1 0.403 -2.668 2.413 1.00 0.00 H +ATOM 162 HB3 GLU C 1 2.193 -2.430 2.297 1.00 0.00 H +ATOM 163 CG GLU C 1 1.438 -2.584 4.275 1.00 0.00 C +ATOM 164 HG2 GLU C 1 2.324 -2.161 4.748 1.00 0.00 H +ATOM 165 HG3 GLU C 1 0.567 -2.085 4.763 1.00 0.00 H +ATOM 166 CD GLU C 1 1.378 -4.100 4.397 1.00 0.00 C +ATOM 167 OE1 GLU C 1 1.518 -4.554 5.556 1.00 0.00 O +ATOM 168 OE2 GLU C 1 1.233 -4.831 3.414 1.00 0.00 O +ATOM 169 C GLU C 1 2.422 0.197 3.209 1.00 0.00 C +ATOM 170 O GLU C 1 2.352 0.568 4.388 1.00 0.00 O +ATOM 171 N GLU C 2 3.438 0.433 2.368 1.00 0.00 N +ATOM 172 H GLU C 2 3.341 0.242 1.339 1.00 0.00 H +ATOM 173 CA GLU C 2 4.781 0.825 2.765 1.00 0.00 C +ATOM 174 HA GLU C 2 4.822 0.855 3.783 1.00 0.00 H +ATOM 175 CB GLU C 2 5.862 -0.236 2.230 1.00 0.00 C +ATOM 176 HB2 GLU C 2 6.827 0.316 2.412 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.891 -1.164 2.865 1.00 0.00 H +ATOM 178 CG GLU C 2 5.757 -0.636 0.773 1.00 0.00 C +ATOM 179 HG2 GLU C 2 5.621 0.298 0.119 1.00 0.00 H +ATOM 180 HG3 GLU C 2 6.647 -1.219 0.492 1.00 0.00 H +ATOM 181 CD GLU C 2 4.615 -1.581 0.483 1.00 0.00 C +ATOM 182 OE1 GLU C 2 4.667 -2.777 0.868 1.00 0.00 O +ATOM 183 OE2 GLU C 2 3.636 -1.234 -0.139 1.00 0.00 O +ATOM 184 C GLU C 2 5.015 2.362 2.314 1.00 0.00 C +ATOM 185 O GLU C 2 6.170 2.896 2.133 1.00 0.00 O +ATOM 186 N GLU C 3 3.923 3.055 2.061 1.00 0.00 N +ATOM 187 H GLU C 3 3.076 2.533 2.217 1.00 0.00 H +ATOM 188 CA GLU C 3 3.870 4.480 1.873 1.00 0.00 C +ATOM 189 HA GLU C 3 4.492 4.693 1.034 1.00 0.00 H +ATOM 190 CB GLU C 3 2.450 4.941 1.657 1.00 0.00 C +ATOM 191 HB2 GLU C 3 1.893 4.612 2.512 1.00 0.00 H +ATOM 192 HB3 GLU C 3 2.409 5.958 1.728 1.00 0.00 H +ATOM 193 CG GLU C 3 1.712 4.577 0.356 1.00 0.00 C +ATOM 194 HG2 GLU C 3 0.792 5.120 0.360 1.00 0.00 H +ATOM 195 HG3 GLU C 3 2.497 4.883 -0.354 1.00 0.00 H +ATOM 196 CD GLU C 3 1.327 3.077 0.129 1.00 0.00 C +ATOM 197 OE1 GLU C 3 1.105 2.736 -1.025 1.00 0.00 O +ATOM 198 OE2 GLU C 3 1.180 2.329 1.087 1.00 0.00 O +ATOM 199 C GLU C 3 4.489 5.310 3.021 1.00 0.00 C +ATOM 200 O GLU C 3 3.979 5.293 4.138 1.00 0.00 O +ATOM 201 N GLU C 4 5.637 5.982 2.814 1.00 0.00 N +ATOM 202 H GLU C 4 6.126 6.023 1.921 1.00 0.00 H +ATOM 203 CA GLU C 4 6.259 6.883 3.807 1.00 0.00 C +ATOM 204 HA GLU C 4 5.483 7.120 4.542 1.00 0.00 H +ATOM 205 CB GLU C 4 7.406 6.063 4.559 1.00 0.00 C +ATOM 206 HB2 GLU C 4 6.854 5.440 5.220 1.00 0.00 H +ATOM 207 HB3 GLU C 4 8.180 5.624 3.915 1.00 0.00 H +ATOM 208 CG GLU C 4 8.269 6.872 5.540 1.00 0.00 C +ATOM 209 HG2 GLU C 4 8.988 7.474 5.024 1.00 0.00 H +ATOM 210 HG3 GLU C 4 7.554 7.586 6.106 1.00 0.00 H +ATOM 211 CD GLU C 4 9.134 5.985 6.529 1.00 0.00 C +ATOM 212 OE1 GLU C 4 9.308 6.528 7.648 1.00 0.00 O +ATOM 213 OE2 GLU C 4 9.689 4.933 6.138 1.00 0.00 O +ATOM 214 C GLU C 4 6.731 8.212 3.147 1.00 0.00 C +ATOM 215 O GLU C 4 7.290 8.189 2.029 1.00 0.00 O +ATOM 216 N GLU C 5 6.495 9.398 3.733 1.00 0.00 N +ATOM 217 H GLU C 5 6.443 9.402 4.756 1.00 0.00 H +ATOM 218 CA GLU C 5 6.733 10.723 3.141 1.00 0.00 C +ATOM 219 HA GLU C 5 7.552 10.495 2.422 1.00 0.00 H +ATOM 220 CB GLU C 5 5.497 11.175 2.194 1.00 0.00 C +ATOM 221 HB2 GLU C 5 5.121 10.319 1.617 1.00 0.00 H +ATOM 222 HB3 GLU C 5 4.587 11.338 2.777 1.00 0.00 H +ATOM 223 CG GLU C 5 5.754 12.504 1.389 1.00 0.00 C +ATOM 224 HG2 GLU C 5 6.334 13.164 2.099 1.00 0.00 H +ATOM 225 HG3 GLU C 5 6.260 12.255 0.470 1.00 0.00 H +ATOM 226 CD GLU C 5 4.516 13.377 0.958 1.00 0.00 C +ATOM 227 OE1 GLU C 5 3.492 13.502 1.653 1.00 0.00 O +ATOM 228 OE2 GLU C 5 4.620 14.038 -0.106 1.00 0.00 O +ATOM 229 C GLU C 5 7.339 11.827 4.068 1.00 0.00 C +ATOM 230 O GLU C 5 6.938 11.772 5.282 1.00 0.00 O +ATOM 231 OXT GLU C 5 8.253 12.642 3.719 1.00 0.00 O +TER 232 GLU C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.03/test.0.leap b/amber/test/cases/protein.03/test.0.leap new file mode 100644 index 00000000..2d28d17e --- /dev/null +++ b/amber/test/cases/protein.03/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.1.leap b/amber/test/cases/protein.03/test.1.leap new file mode 100644 index 00000000..edf66f16 --- /dev/null +++ b/amber/test/cases/protein.03/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.10.leap b/amber/test/cases/protein.03/test.10.leap new file mode 100644 index 00000000..09537176 --- /dev/null +++ b/amber/test/cases/protein.03/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.11.leap b/amber/test/cases/protein.03/test.11.leap new file mode 100644 index 00000000..04cde29b --- /dev/null +++ b/amber/test/cases/protein.03/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.12.leap b/amber/test/cases/protein.03/test.12.leap new file mode 100644 index 00000000..0f4acfd9 --- /dev/null +++ b/amber/test/cases/protein.03/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.13.leap b/amber/test/cases/protein.03/test.13.leap new file mode 100644 index 00000000..5b439188 --- /dev/null +++ b/amber/test/cases/protein.03/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.14.leap b/amber/test/cases/protein.03/test.14.leap new file mode 100644 index 00000000..1ac96ca6 --- /dev/null +++ b/amber/test/cases/protein.03/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.15.leap b/amber/test/cases/protein.03/test.15.leap new file mode 100644 index 00000000..9c5e3588 --- /dev/null +++ b/amber/test/cases/protein.03/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.16.leap b/amber/test/cases/protein.03/test.16.leap new file mode 100644 index 00000000..bc229d53 --- /dev/null +++ b/amber/test/cases/protein.03/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.17.leap b/amber/test/cases/protein.03/test.17.leap new file mode 100644 index 00000000..119964d3 --- /dev/null +++ b/amber/test/cases/protein.03/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.18.leap b/amber/test/cases/protein.03/test.18.leap new file mode 100644 index 00000000..7ec7aa0c --- /dev/null +++ b/amber/test/cases/protein.03/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.19.leap b/amber/test/cases/protein.03/test.19.leap new file mode 100644 index 00000000..25f1dcc5 --- /dev/null +++ b/amber/test/cases/protein.03/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.2.leap b/amber/test/cases/protein.03/test.2.leap new file mode 100644 index 00000000..b0a62f6a --- /dev/null +++ b/amber/test/cases/protein.03/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.20.leap b/amber/test/cases/protein.03/test.20.leap new file mode 100644 index 00000000..fb635e37 --- /dev/null +++ b/amber/test/cases/protein.03/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.21.leap b/amber/test/cases/protein.03/test.21.leap new file mode 100644 index 00000000..b3f644ad --- /dev/null +++ b/amber/test/cases/protein.03/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.22.leap b/amber/test/cases/protein.03/test.22.leap new file mode 100644 index 00000000..1bb2af03 --- /dev/null +++ b/amber/test/cases/protein.03/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.3.leap b/amber/test/cases/protein.03/test.3.leap new file mode 100644 index 00000000..00a77260 --- /dev/null +++ b/amber/test/cases/protein.03/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.4.leap b/amber/test/cases/protein.03/test.4.leap new file mode 100644 index 00000000..1713e0c3 --- /dev/null +++ b/amber/test/cases/protein.03/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.5.leap b/amber/test/cases/protein.03/test.5.leap new file mode 100644 index 00000000..20baac65 --- /dev/null +++ b/amber/test/cases/protein.03/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.6.leap b/amber/test/cases/protein.03/test.6.leap new file mode 100644 index 00000000..1841bd9a --- /dev/null +++ b/amber/test/cases/protein.03/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.7.leap b/amber/test/cases/protein.03/test.7.leap new file mode 100644 index 00000000..1757c3e5 --- /dev/null +++ b/amber/test/cases/protein.03/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.8.leap b/amber/test/cases/protein.03/test.8.leap new file mode 100644 index 00000000..c5744dac --- /dev/null +++ b/amber/test/cases/protein.03/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.9.leap b/amber/test/cases/protein.03/test.9.leap new file mode 100644 index 00000000..8347b4c3 --- /dev/null +++ b/amber/test/cases/protein.03/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NGLY GLY GLY GLY CGLY } +chain_2 = sequence { NHID HID HID HID CHID } +chain_3 = sequence { NHIE HIE HIE HIE CHIE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.03/test.json b/amber/test/cases/protein.03/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.03/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.03/test.pdb b/amber/test/cases/protein.03/test.pdb new file mode 100644 index 00000000..b0d871ce --- /dev/null +++ b/amber/test/cases/protein.03/test.pdb @@ -0,0 +1,1097 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N GLY A 1 -7.460 -4.221 -0.226 1.00 0.00 N +ATOM 2 H GLY A 1 -6.923 -3.443 0.336 1.00 0.00 H +ATOM 3 H2 GLY A 1 -6.829 -4.810 -0.730 1.00 0.00 H +ATOM 4 H3 GLY A 1 -7.757 -4.481 0.723 1.00 0.00 H +ATOM 5 CA GLY A 1 -8.589 -3.583 -1.015 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -9.500 -4.018 -1.314 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -8.831 -2.656 -0.626 1.00 0.00 H +ATOM 8 C GLY A 1 -7.964 -3.627 -2.368 1.00 0.00 C +ATOM 9 O GLY A 1 -7.574 -4.760 -2.886 1.00 0.00 O +ATOM 10 N GLY A 2 -7.520 -2.480 -2.958 1.00 0.00 N +ATOM 11 H GLY A 2 -7.629 -1.656 -2.583 1.00 0.00 H +ATOM 12 CA GLY A 2 -6.241 -2.410 -3.584 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -6.095 -3.024 -4.458 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.059 -1.473 -3.906 1.00 0.00 H +ATOM 15 C GLY A 2 -5.139 -2.808 -2.594 1.00 0.00 C +ATOM 16 O GLY A 2 -5.308 -2.251 -1.458 1.00 0.00 O +ATOM 17 N GLY A 3 -4.328 -3.744 -2.857 1.00 0.00 N +ATOM 18 H GLY A 3 -4.276 -4.061 -3.769 1.00 0.00 H +ATOM 19 CA GLY A 3 -3.257 -4.331 -1.881 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -2.628 -4.941 -2.488 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -2.768 -3.564 -1.558 1.00 0.00 H +ATOM 22 C GLY A 3 -3.768 -5.069 -0.631 1.00 0.00 C +ATOM 23 O GLY A 3 -4.828 -5.072 -0.138 1.00 0.00 O +ATOM 24 N GLY A 4 -2.648 -5.830 -0.164 1.00 0.00 N +ATOM 25 H GLY A 4 -1.629 -5.702 -0.552 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.442 -6.181 1.241 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -3.138 -7.009 1.460 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.395 -6.599 1.380 1.00 0.00 H +ATOM 29 C GLY A 4 -2.428 -5.041 2.249 1.00 0.00 C +ATOM 30 O GLY A 4 -2.166 -3.844 1.885 1.00 0.00 O +ATOM 31 N GLY A 5 -2.754 -5.476 3.441 1.00 0.00 N +ATOM 32 H GLY A 5 -2.689 -6.429 3.442 1.00 0.00 H +ATOM 33 CA GLY A 5 -3.048 -4.641 4.676 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -4.011 -4.520 4.724 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -2.950 -5.175 5.636 1.00 0.00 H +ATOM 36 C GLY A 5 -2.159 -3.359 4.678 1.00 0.00 C +ATOM 37 O GLY A 5 -1.091 -3.514 5.234 1.00 0.00 O +ATOM 38 OXT GLY A 5 -2.556 -2.228 4.520 1.00 0.00 O +TER 39 GLY A 5 +ATOM 40 N HIS B 1 -3.859 -0.255 3.391 1.00 0.00 N +ATOM 41 H HIS B 1 -4.826 0.306 3.423 1.00 0.00 H +ATOM 42 H2 HIS B 1 -3.187 0.500 3.737 1.00 0.00 H +ATOM 43 H3 HIS B 1 -3.911 -0.936 4.046 1.00 0.00 H +ATOM 44 CA HIS B 1 -3.719 -0.690 2.010 1.00 0.00 C +ATOM 45 HA HIS B 1 -2.626 -0.832 2.120 1.00 0.00 H +ATOM 46 CB HIS B 1 -4.482 -1.987 1.724 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -4.187 -2.554 0.727 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -4.230 -2.581 2.485 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.041 -1.972 1.601 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.805 -0.868 1.103 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -6.761 -0.136 0.382 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -8.114 -1.128 1.545 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -9.014 -0.553 1.240 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.204 -2.200 2.104 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -6.785 -2.786 2.341 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -6.419 -3.579 2.956 1.00 0.00 H +ATOM 57 C HIS B 1 -4.088 0.373 0.941 1.00 0.00 C +ATOM 58 O HIS B 1 -5.116 1.070 1.342 1.00 0.00 O +ATOM 59 N HIS B 2 -3.595 0.555 -0.285 1.00 0.00 N +ATOM 60 H HIS B 2 -3.980 1.423 -0.734 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.414 -0.255 -0.760 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.781 -1.191 -0.823 1.00 0.00 H +ATOM 63 CB HIS B 2 -2.280 -0.009 -2.182 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -3.088 0.251 -2.850 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -1.882 0.899 -2.417 1.00 0.00 H +ATOM 66 CG HIS B 2 -1.690 -1.233 -3.003 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -0.552 -1.929 -2.723 1.00 0.00 N +ATOM 68 HD1 HIS B 2 0.316 -1.768 -2.288 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -0.577 -3.037 -3.581 1.00 0.00 C +ATOM 70 HE1 HIS B 2 0.452 -3.659 -3.715 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -1.576 -2.945 -4.447 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.378 -1.811 -4.002 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -3.444 -1.503 -4.357 1.00 0.00 H +ATOM 74 C HIS B 2 -1.113 -0.025 0.005 1.00 0.00 C +ATOM 75 O HIS B 2 -0.593 -0.988 0.599 1.00 0.00 O +ATOM 76 N HIS B 3 -0.613 1.126 0.316 1.00 0.00 N +ATOM 77 H HIS B 3 0.242 1.069 0.774 1.00 0.00 H +ATOM 78 CA HIS B 3 -1.145 2.475 0.171 1.00 0.00 C +ATOM 79 HA HIS B 3 -2.215 2.507 0.457 1.00 0.00 H +ATOM 80 CB HIS B 3 -0.227 3.494 1.023 1.00 0.00 C +ATOM 81 HB2 HIS B 3 0.171 2.914 1.807 1.00 0.00 H +ATOM 82 HB3 HIS B 3 0.496 3.850 0.387 1.00 0.00 H +ATOM 83 CG HIS B 3 -1.132 4.445 1.707 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -0.770 5.745 1.973 1.00 0.00 N +ATOM 85 HD1 HIS B 3 0.027 6.176 1.446 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.808 6.374 2.520 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -1.734 7.386 2.733 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -2.739 5.477 2.885 1.00 0.00 N +ATOM 89 CD2 HIS B 3 -2.347 4.256 2.396 1.00 0.00 C +ATOM 90 HD2 HIS B 3 -2.815 3.283 2.510 1.00 0.00 H +ATOM 91 C HIS B 3 -1.116 2.867 -1.330 1.00 0.00 C +ATOM 92 O HIS B 3 -2.155 3.170 -1.924 1.00 0.00 O +ATOM 93 N HIS B 4 0.043 2.787 -1.896 1.00 0.00 N +ATOM 94 H HIS B 4 0.906 2.557 -1.472 1.00 0.00 H +ATOM 95 CA HIS B 4 0.449 3.429 -3.117 1.00 0.00 C +ATOM 96 HA HIS B 4 1.577 3.519 -3.009 1.00 0.00 H +ATOM 97 CB HIS B 4 0.353 2.635 -4.422 1.00 0.00 C +ATOM 98 HB2 HIS B 4 -0.712 2.296 -4.638 1.00 0.00 H +ATOM 99 HB3 HIS B 4 0.609 3.328 -5.285 1.00 0.00 H +ATOM 100 CG HIS B 4 1.052 1.378 -4.403 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.223 1.200 -3.785 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.717 1.787 -3.182 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.626 -0.103 -4.107 1.00 0.00 C +ATOM 104 HE1 HIS B 4 3.566 -0.601 -3.729 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.686 -0.730 -4.864 1.00 0.00 N +ATOM 106 CD2 HIS B 4 0.708 0.251 -5.022 1.00 0.00 C +ATOM 107 HD2 HIS B 4 -0.121 0.029 -5.651 1.00 0.00 H +ATOM 108 C HIS B 4 -0.176 4.848 -3.212 1.00 0.00 C +ATOM 109 O HIS B 4 -0.934 5.113 -4.149 1.00 0.00 O +ATOM 110 N HIS B 5 0.166 5.699 -2.221 1.00 0.00 N +ATOM 111 H HIS B 5 0.639 5.244 -1.381 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.584 6.800 -1.693 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.726 7.324 -2.533 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.981 6.248 -1.294 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.412 5.547 -2.115 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.936 5.380 -0.566 1.00 0.00 H +ATOM 117 CG HIS B 5 -3.075 7.221 -0.839 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.847 8.374 -0.047 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.032 8.940 -0.202 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.919 9.175 0.067 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.729 9.949 0.745 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -5.018 8.543 -0.407 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -4.420 7.358 -1.122 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -5.090 6.649 -1.645 1.00 0.00 H +ATOM 125 C HIS B 5 0.165 7.597 -0.639 1.00 0.00 C +ATOM 126 O HIS B 5 -0.047 8.769 -0.485 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.935 7.057 0.208 1.00 0.00 O +TER 128 HIS B 5 +ATOM 129 N HIS C 1 0.741 -1.570 5.414 1.00 0.00 N +ATOM 130 H HIS C 1 1.736 -1.352 5.625 1.00 0.00 H +ATOM 131 H2 HIS C 1 0.451 -2.568 5.673 1.00 0.00 H +ATOM 132 H3 HIS C 1 -0.091 -0.995 5.845 1.00 0.00 H +ATOM 133 CA HIS C 1 0.448 -1.394 3.938 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.708 -1.579 3.940 1.00 0.00 H +ATOM 135 CB HIS C 1 0.873 0.055 3.639 1.00 0.00 C +ATOM 136 HB2 HIS C 1 1.988 0.144 3.730 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.649 0.074 2.557 1.00 0.00 H +ATOM 138 CG HIS C 1 0.097 1.170 4.292 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.243 1.240 4.355 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -1.515 2.573 4.775 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -2.606 2.855 5.028 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -0.406 3.201 5.000 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -0.352 4.147 5.291 1.00 0.00 H +ATOM 144 CD2 HIS C 1 0.655 2.352 4.710 1.00 0.00 C +ATOM 145 HD2 HIS C 1 1.747 2.660 4.463 1.00 0.00 H +ATOM 146 C HIS C 1 1.325 -2.328 3.347 1.00 0.00 C +ATOM 147 O HIS C 1 2.426 -2.657 3.769 1.00 0.00 O +ATOM 148 N HIS C 2 0.796 -2.991 2.235 1.00 0.00 N +ATOM 149 H HIS C 2 -0.053 -2.975 1.775 1.00 0.00 H +ATOM 150 CA HIS C 2 1.547 -3.495 1.009 1.00 0.00 C +ATOM 151 HA HIS C 2 2.389 -3.961 1.564 1.00 0.00 H +ATOM 152 CB HIS C 2 0.807 -4.381 0.361 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.238 -5.004 0.878 1.00 0.00 H +ATOM 154 HB3 HIS C 2 -0.041 -3.844 -0.180 1.00 0.00 H +ATOM 155 CG HIS C 2 1.374 -5.120 -0.866 1.00 0.00 C +ATOM 156 ND1 HIS C 2 0.624 -5.989 -1.698 1.00 0.00 N +ATOM 157 CE1 HIS C 2 1.405 -6.360 -2.631 1.00 0.00 C +ATOM 158 HE1 HIS C 2 1.120 -6.921 -3.402 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.620 -5.883 -2.436 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.431 -6.043 -3.122 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.697 -5.075 -1.349 1.00 0.00 C +ATOM 162 HD2 HIS C 2 3.517 -4.391 -1.078 1.00 0.00 H +ATOM 163 C HIS C 2 2.012 -2.235 0.146 1.00 0.00 C +ATOM 164 O HIS C 2 1.884 -2.104 -1.000 1.00 0.00 O +ATOM 165 N HIS C 3 2.618 -1.339 0.909 1.00 0.00 N +ATOM 166 H HIS C 3 2.597 -1.462 1.927 1.00 0.00 H +ATOM 167 CA HIS C 3 3.402 -0.142 0.354 1.00 0.00 C +ATOM 168 HA HIS C 3 3.797 -0.272 -0.642 1.00 0.00 H +ATOM 169 CB HIS C 3 2.447 0.950 0.166 1.00 0.00 C +ATOM 170 HB2 HIS C 3 1.751 0.544 -0.594 1.00 0.00 H +ATOM 171 HB3 HIS C 3 1.961 1.368 1.072 1.00 0.00 H +ATOM 172 CG HIS C 3 2.965 2.285 -0.226 1.00 0.00 C +ATOM 173 ND1 HIS C 3 3.247 2.740 -1.483 1.00 0.00 N +ATOM 174 CE1 HIS C 3 3.819 3.957 -1.460 1.00 0.00 C +ATOM 175 HE1 HIS C 3 4.537 4.464 -2.101 1.00 0.00 H +ATOM 176 NE2 HIS C 3 3.897 4.255 -0.054 1.00 0.00 N +ATOM 177 HE2 HIS C 3 4.289 5.175 0.286 1.00 0.00 H +ATOM 178 CD2 HIS C 3 3.427 3.227 0.581 1.00 0.00 C +ATOM 179 HD2 HIS C 3 3.452 3.423 1.646 1.00 0.00 H +ATOM 180 C HIS C 3 4.460 0.209 1.437 1.00 0.00 C +ATOM 181 O HIS C 3 4.170 0.769 2.447 1.00 0.00 O +ATOM 182 N HIS C 4 5.809 -0.331 1.273 1.00 0.00 N +ATOM 183 H HIS C 4 6.494 0.288 1.926 1.00 0.00 H +ATOM 184 CA HIS C 4 6.379 -1.060 0.180 1.00 0.00 C +ATOM 185 HA HIS C 4 7.438 -1.229 0.366 1.00 0.00 H +ATOM 186 CB HIS C 4 5.886 -2.565 0.226 1.00 0.00 C +ATOM 187 HB2 HIS C 4 6.194 -2.921 1.267 1.00 0.00 H +ATOM 188 HB3 HIS C 4 4.879 -2.666 -0.137 1.00 0.00 H +ATOM 189 CG HIS C 4 6.692 -3.516 -0.727 1.00 0.00 C +ATOM 190 ND1 HIS C 4 6.094 -4.703 -1.248 1.00 0.00 N +ATOM 191 CE1 HIS C 4 6.959 -5.003 -2.286 1.00 0.00 C +ATOM 192 HE1 HIS C 4 6.523 -5.297 -3.259 1.00 0.00 H +ATOM 193 NE2 HIS C 4 8.065 -4.277 -2.286 1.00 0.00 N +ATOM 194 HE2 HIS C 4 8.695 -4.238 -3.163 1.00 0.00 H +ATOM 195 CD2 HIS C 4 7.907 -3.349 -1.303 1.00 0.00 C +ATOM 196 HD2 HIS C 4 8.489 -2.505 -1.237 1.00 0.00 H +ATOM 197 C HIS C 4 6.377 -0.567 -1.231 1.00 0.00 C +ATOM 198 O HIS C 4 5.633 -1.012 -2.114 1.00 0.00 O +ATOM 199 N HIS C 5 7.176 0.445 -1.671 1.00 0.00 N +ATOM 200 H HIS C 5 7.305 0.414 -2.694 1.00 0.00 H +ATOM 201 CA HIS C 5 7.882 1.518 -0.812 1.00 0.00 C +ATOM 202 HA HIS C 5 8.617 2.065 -1.421 1.00 0.00 H +ATOM 203 CB HIS C 5 6.837 2.579 -0.577 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.306 2.943 -1.475 1.00 0.00 H +ATOM 205 HB3 HIS C 5 6.044 2.110 -0.082 1.00 0.00 H +ATOM 206 CG HIS C 5 7.312 3.838 -0.005 1.00 0.00 C +ATOM 207 ND1 HIS C 5 7.637 5.026 -0.746 1.00 0.00 N +ATOM 208 CE1 HIS C 5 7.847 5.935 0.205 1.00 0.00 C +ATOM 209 HE1 HIS C 5 8.122 6.961 -0.032 1.00 0.00 H +ATOM 210 NE2 HIS C 5 7.763 5.452 1.425 1.00 0.00 N +ATOM 211 HE2 HIS C 5 8.158 5.918 2.233 1.00 0.00 H +ATOM 212 CD2 HIS C 5 7.344 4.154 1.277 1.00 0.00 C +ATOM 213 HD2 HIS C 5 7.080 3.449 1.979 1.00 0.00 H +ATOM 214 C HIS C 5 8.638 0.880 0.482 1.00 0.00 C +ATOM 215 O HIS C 5 8.080 1.142 1.558 1.00 0.00 O +ATOM 216 OXT HIS C 5 9.524 0.029 0.189 1.00 0.00 O +TER 217 HIS C 5 +ENDMDL +MODEL 2 +ATOM 1 N GLY A 1 -7.143 -3.951 0.208 1.00 0.00 N +ATOM 2 H GLY A 1 -6.334 -3.294 0.184 1.00 0.00 H +ATOM 3 H2 GLY A 1 -6.930 -4.904 0.025 1.00 0.00 H +ATOM 4 H3 GLY A 1 -7.431 -3.953 1.195 1.00 0.00 H +ATOM 5 CA GLY A 1 -8.144 -3.472 -0.697 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -9.111 -3.981 -0.713 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -8.098 -2.350 -0.525 1.00 0.00 H +ATOM 8 C GLY A 1 -7.677 -3.771 -2.082 1.00 0.00 C +ATOM 9 O GLY A 1 -7.436 -4.936 -2.389 1.00 0.00 O +ATOM 10 N GLY A 2 -7.224 -2.750 -2.841 1.00 0.00 N +ATOM 11 H GLY A 2 -7.235 -1.786 -2.547 1.00 0.00 H +ATOM 12 CA GLY A 2 -5.966 -2.965 -3.586 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -5.927 -3.740 -4.360 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -5.623 -2.204 -4.227 1.00 0.00 H +ATOM 15 C GLY A 2 -4.872 -3.337 -2.600 1.00 0.00 C +ATOM 16 O GLY A 2 -4.676 -2.562 -1.638 1.00 0.00 O +ATOM 17 N GLY A 3 -4.087 -4.378 -2.721 1.00 0.00 N +ATOM 18 H GLY A 3 -4.087 -4.781 -3.723 1.00 0.00 H +ATOM 19 CA GLY A 3 -2.961 -4.814 -1.914 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -2.571 -5.798 -2.240 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -1.987 -4.170 -2.046 1.00 0.00 H +ATOM 22 C GLY A 3 -3.168 -5.030 -0.410 1.00 0.00 C +ATOM 23 O GLY A 3 -4.263 -4.738 0.094 1.00 0.00 O +ATOM 24 N GLY A 4 -2.176 -5.808 0.143 1.00 0.00 N +ATOM 25 H GLY A 4 -1.338 -5.858 -0.283 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.283 -6.240 1.545 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -3.049 -7.018 1.658 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.346 -6.696 1.849 1.00 0.00 H +ATOM 29 C GLY A 4 -2.459 -5.049 2.597 1.00 0.00 C +ATOM 30 O GLY A 4 -2.191 -3.908 2.213 1.00 0.00 O +ATOM 31 N GLY A 5 -2.932 -5.351 3.793 1.00 0.00 N +ATOM 32 H GLY A 5 -2.951 -6.360 3.878 1.00 0.00 H +ATOM 33 CA GLY A 5 -3.461 -4.453 4.765 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -4.389 -3.985 4.383 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -3.733 -5.012 5.629 1.00 0.00 H +ATOM 36 C GLY A 5 -2.476 -3.415 5.225 1.00 0.00 C +ATOM 37 O GLY A 5 -1.462 -3.801 5.849 1.00 0.00 O +ATOM 38 OXT GLY A 5 -2.677 -2.230 4.846 1.00 0.00 O +TER 39 GLY A 5 +ATOM 40 N HIS B 1 -3.821 -0.129 3.392 1.00 0.00 N +ATOM 41 H HIS B 1 -4.784 0.160 3.578 1.00 0.00 H +ATOM 42 H2 HIS B 1 -3.138 0.565 3.667 1.00 0.00 H +ATOM 43 H3 HIS B 1 -3.500 -1.007 3.900 1.00 0.00 H +ATOM 44 CA HIS B 1 -3.554 -0.567 2.040 1.00 0.00 C +ATOM 45 HA HIS B 1 -2.547 -0.892 1.962 1.00 0.00 H +ATOM 46 CB HIS B 1 -4.528 -1.753 1.801 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -4.414 -2.091 0.789 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -4.203 -2.450 2.597 1.00 0.00 H +ATOM 49 CG HIS B 1 -5.988 -1.443 1.974 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.833 -0.520 1.439 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -6.616 0.283 1.026 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -8.136 -0.812 1.749 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -8.782 -0.133 1.592 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.129 -1.951 2.430 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -6.779 -2.322 2.647 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -6.457 -3.125 3.227 1.00 0.00 H +ATOM 57 C HIS B 1 -3.721 0.659 1.124 1.00 0.00 C +ATOM 58 O HIS B 1 -4.338 1.607 1.612 1.00 0.00 O +ATOM 59 N HIS B 2 -3.176 0.708 -0.029 1.00 0.00 N +ATOM 60 H HIS B 2 -3.236 1.615 -0.598 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.114 -0.222 -0.398 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.387 -1.307 -0.142 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.779 -0.018 -1.869 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -2.429 0.582 -2.521 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -0.813 0.467 -1.742 1.00 0.00 H +ATOM 66 CG HIS B 2 -1.622 -1.313 -2.625 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -0.480 -2.092 -2.732 1.00 0.00 N +ATOM 68 HD1 HIS B 2 0.338 -1.860 -2.221 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -0.703 -2.867 -3.828 1.00 0.00 C +ATOM 70 HE1 HIS B 2 0.062 -3.556 -4.318 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -1.899 -2.648 -4.394 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.514 -1.679 -3.610 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -3.413 -1.116 -3.917 1.00 0.00 H +ATOM 74 C HIS B 2 -0.931 -0.042 0.545 1.00 0.00 C +ATOM 75 O HIS B 2 -0.505 -1.003 1.277 1.00 0.00 O +ATOM 76 N HIS B 3 -0.367 1.133 0.836 1.00 0.00 N +ATOM 77 H HIS B 3 0.219 1.168 1.642 1.00 0.00 H +ATOM 78 CA HIS B 3 -0.759 2.441 0.510 1.00 0.00 C +ATOM 79 HA HIS B 3 -1.816 2.447 0.858 1.00 0.00 H +ATOM 80 CB HIS B 3 0.043 3.546 1.285 1.00 0.00 C +ATOM 81 HB2 HIS B 3 0.726 3.216 2.002 1.00 0.00 H +ATOM 82 HB3 HIS B 3 0.716 4.143 0.579 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.883 4.518 2.038 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -0.694 5.885 2.031 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -0.159 6.445 1.363 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.711 6.362 2.767 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -1.933 7.378 2.868 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -2.452 5.360 3.283 1.00 0.00 N +ATOM 89 CD2 HIS B 3 -1.969 4.137 2.763 1.00 0.00 C +ATOM 90 HD2 HIS B 3 -2.388 3.167 3.003 1.00 0.00 H +ATOM 91 C HIS B 3 -0.934 2.810 -0.989 1.00 0.00 C +ATOM 92 O HIS B 3 -2.035 2.896 -1.506 1.00 0.00 O +ATOM 93 N HIS B 4 0.163 2.902 -1.767 1.00 0.00 N +ATOM 94 H HIS B 4 1.050 2.646 -1.193 1.00 0.00 H +ATOM 95 CA HIS B 4 0.279 3.367 -3.129 1.00 0.00 C +ATOM 96 HA HIS B 4 1.374 3.480 -3.300 1.00 0.00 H +ATOM 97 CB HIS B 4 -0.004 2.235 -4.091 1.00 0.00 C +ATOM 98 HB2 HIS B 4 -1.026 1.992 -3.890 1.00 0.00 H +ATOM 99 HB3 HIS B 4 0.007 2.721 -5.092 1.00 0.00 H +ATOM 100 CG HIS B 4 0.893 1.036 -4.013 1.00 0.00 C +ATOM 101 ND1 HIS B 4 1.948 0.748 -3.176 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.185 1.311 -2.321 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.425 -0.460 -3.454 1.00 0.00 C +ATOM 104 HE1 HIS B 4 3.288 -0.901 -2.941 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.864 -0.904 -4.551 1.00 0.00 N +ATOM 106 CD2 HIS B 4 0.805 -0.008 -4.876 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.299 -0.053 -5.787 1.00 0.00 H +ATOM 108 C HIS B 4 -0.379 4.748 -3.340 1.00 0.00 C +ATOM 109 O HIS B 4 -1.057 5.040 -4.290 1.00 0.00 O +ATOM 110 N HIS B 5 -0.359 5.544 -2.365 1.00 0.00 N +ATOM 111 H HIS B 5 0.203 5.306 -1.515 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.928 6.843 -2.042 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.932 7.466 -2.966 1.00 0.00 H +ATOM 114 CB HIS B 5 -2.332 6.461 -1.494 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.740 5.753 -2.164 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -2.136 5.937 -0.546 1.00 0.00 H +ATOM 117 CG HIS B 5 -3.262 7.694 -1.360 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.987 8.876 -0.793 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.014 9.021 -0.341 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.966 9.715 -0.939 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.838 10.736 -0.609 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -5.006 9.155 -1.567 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -4.593 7.835 -1.816 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -5.112 7.119 -2.414 1.00 0.00 H +ATOM 125 C HIS B 5 -0.110 7.538 -0.884 1.00 0.00 C +ATOM 126 O HIS B 5 -0.208 8.766 -0.724 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.574 6.721 -0.184 1.00 0.00 O +TER 128 HIS B 5 +ATOM 129 N HIS C 1 0.779 -2.271 5.792 1.00 0.00 N +ATOM 130 H HIS C 1 0.799 -1.365 6.325 1.00 0.00 H +ATOM 131 H2 HIS C 1 1.631 -2.809 6.028 1.00 0.00 H +ATOM 132 H3 HIS C 1 0.046 -2.949 6.058 1.00 0.00 H +ATOM 133 CA HIS C 1 0.656 -2.045 4.315 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.440 -2.104 4.003 1.00 0.00 H +ATOM 135 CB HIS C 1 1.068 -0.558 4.073 1.00 0.00 C +ATOM 136 HB2 HIS C 1 2.149 -0.446 4.433 1.00 0.00 H +ATOM 137 HB3 HIS C 1 1.190 -0.341 3.060 1.00 0.00 H +ATOM 138 CG HIS C 1 0.229 0.546 4.600 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.215 0.633 4.575 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -1.368 1.847 5.053 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -2.325 2.417 4.897 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -0.299 2.556 5.352 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -0.184 3.556 5.538 1.00 0.00 H +ATOM 144 CD2 HIS C 1 0.728 1.774 4.937 1.00 0.00 C +ATOM 145 HD2 HIS C 1 1.780 2.053 4.754 1.00 0.00 H +ATOM 146 C HIS C 1 1.508 -2.891 3.448 1.00 0.00 C +ATOM 147 O HIS C 1 2.690 -3.061 3.648 1.00 0.00 O +ATOM 148 N HIS C 2 0.871 -3.313 2.359 1.00 0.00 N +ATOM 149 H HIS C 2 -0.112 -3.170 2.257 1.00 0.00 H +ATOM 150 CA HIS C 2 1.665 -3.526 1.119 1.00 0.00 C +ATOM 151 HA HIS C 2 2.495 -4.212 1.377 1.00 0.00 H +ATOM 152 CB HIS C 2 0.741 -4.379 0.157 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.410 -5.196 0.699 1.00 0.00 H +ATOM 154 HB3 HIS C 2 -0.221 -3.860 0.110 1.00 0.00 H +ATOM 155 CG HIS C 2 1.181 -4.736 -1.143 1.00 0.00 C +ATOM 156 ND1 HIS C 2 0.393 -5.489 -2.075 1.00 0.00 N +ATOM 157 CE1 HIS C 2 1.149 -5.619 -3.224 1.00 0.00 C +ATOM 158 HE1 HIS C 2 0.760 -6.151 -4.072 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.305 -5.010 -3.054 1.00 0.00 N +ATOM 160 HE2 HIS C 2 2.987 -5.081 -3.708 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.384 -4.545 -1.733 1.00 0.00 C +ATOM 162 HD2 HIS C 2 3.246 -4.100 -1.195 1.00 0.00 H +ATOM 163 C HIS C 2 2.172 -2.246 0.390 1.00 0.00 C +ATOM 164 O HIS C 2 1.649 -1.882 -0.689 1.00 0.00 O +ATOM 165 N HIS C 3 2.883 -1.437 1.136 1.00 0.00 N +ATOM 166 H HIS C 3 3.163 -1.894 1.945 1.00 0.00 H +ATOM 167 CA HIS C 3 3.560 -0.235 0.739 1.00 0.00 C +ATOM 168 HA HIS C 3 3.893 -0.464 -0.219 1.00 0.00 H +ATOM 169 CB HIS C 3 2.563 0.897 0.557 1.00 0.00 C +ATOM 170 HB2 HIS C 3 1.853 0.699 -0.298 1.00 0.00 H +ATOM 171 HB3 HIS C 3 2.067 0.950 1.538 1.00 0.00 H +ATOM 172 CG HIS C 3 3.158 2.184 0.188 1.00 0.00 C +ATOM 173 ND1 HIS C 3 3.087 2.624 -1.081 1.00 0.00 N +ATOM 174 CE1 HIS C 3 3.431 3.942 -1.066 1.00 0.00 C +ATOM 175 HE1 HIS C 3 3.355 4.668 -1.853 1.00 0.00 H +ATOM 176 NE2 HIS C 3 3.585 4.323 0.266 1.00 0.00 N +ATOM 177 HE2 HIS C 3 3.589 5.340 0.541 1.00 0.00 H +ATOM 178 CD2 HIS C 3 3.571 3.239 0.984 1.00 0.00 C +ATOM 179 HD2 HIS C 3 3.703 3.348 2.098 1.00 0.00 H +ATOM 180 C HIS C 3 4.828 0.056 1.653 1.00 0.00 C +ATOM 181 O HIS C 3 4.658 0.804 2.626 1.00 0.00 O +ATOM 182 N HIS C 4 6.044 -0.448 1.426 1.00 0.00 N +ATOM 183 H HIS C 4 6.845 -0.108 1.965 1.00 0.00 H +ATOM 184 CA HIS C 4 6.610 -1.317 0.290 1.00 0.00 C +ATOM 185 HA HIS C 4 7.706 -1.435 0.432 1.00 0.00 H +ATOM 186 CB HIS C 4 6.059 -2.780 0.551 1.00 0.00 C +ATOM 187 HB2 HIS C 4 6.227 -3.137 1.580 1.00 0.00 H +ATOM 188 HB3 HIS C 4 4.972 -2.748 0.335 1.00 0.00 H +ATOM 189 CG HIS C 4 6.619 -3.822 -0.349 1.00 0.00 C +ATOM 190 ND1 HIS C 4 6.050 -5.054 -0.656 1.00 0.00 N +ATOM 191 CE1 HIS C 4 6.874 -5.598 -1.582 1.00 0.00 C +ATOM 192 HE1 HIS C 4 6.675 -6.513 -2.175 1.00 0.00 H +ATOM 193 NE2 HIS C 4 7.854 -4.756 -1.902 1.00 0.00 N +ATOM 194 HE2 HIS C 4 8.480 -4.758 -2.703 1.00 0.00 H +ATOM 195 CD2 HIS C 4 7.836 -3.743 -0.972 1.00 0.00 C +ATOM 196 HD2 HIS C 4 8.611 -3.006 -0.772 1.00 0.00 H +ATOM 197 C HIS C 4 6.423 -0.655 -1.053 1.00 0.00 C +ATOM 198 O HIS C 4 5.819 -1.350 -1.959 1.00 0.00 O +ATOM 199 N HIS C 5 6.769 0.547 -1.411 1.00 0.00 N +ATOM 200 H HIS C 5 6.533 0.814 -2.374 1.00 0.00 H +ATOM 201 CA HIS C 5 7.475 1.625 -0.655 1.00 0.00 C +ATOM 202 HA HIS C 5 8.169 2.099 -1.317 1.00 0.00 H +ATOM 203 CB HIS C 5 6.477 2.717 -0.191 1.00 0.00 C +ATOM 204 HB2 HIS C 5 5.825 2.946 -1.052 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.802 2.230 0.430 1.00 0.00 H +ATOM 206 CG HIS C 5 6.935 4.046 0.274 1.00 0.00 C +ATOM 207 ND1 HIS C 5 6.556 5.245 -0.355 1.00 0.00 N +ATOM 208 CE1 HIS C 5 6.784 6.185 0.570 1.00 0.00 C +ATOM 209 HE1 HIS C 5 6.365 7.163 0.428 1.00 0.00 H +ATOM 210 NE2 HIS C 5 7.299 5.706 1.666 1.00 0.00 N +ATOM 211 HE2 HIS C 5 7.437 6.252 2.527 1.00 0.00 H +ATOM 212 CD2 HIS C 5 7.384 4.361 1.519 1.00 0.00 C +ATOM 213 HD2 HIS C 5 7.694 3.696 2.262 1.00 0.00 H +ATOM 214 C HIS C 5 8.378 1.144 0.453 1.00 0.00 C +ATOM 215 O HIS C 5 8.073 1.435 1.675 1.00 0.00 O +ATOM 216 OXT HIS C 5 9.359 0.485 0.042 1.00 0.00 O +TER 217 HIS C 5 +ENDMDL +MODEL 3 +ATOM 1 N GLY A 1 -7.265 -4.326 -0.952 1.00 0.00 N +ATOM 2 H GLY A 1 -6.255 -4.107 -0.915 1.00 0.00 H +ATOM 3 H2 GLY A 1 -7.207 -5.294 -1.346 1.00 0.00 H +ATOM 4 H3 GLY A 1 -7.733 -4.286 -0.055 1.00 0.00 H +ATOM 5 CA GLY A 1 -7.996 -3.500 -1.906 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -9.073 -3.808 -1.840 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -7.945 -2.453 -1.593 1.00 0.00 H +ATOM 8 C GLY A 1 -7.374 -3.694 -3.289 1.00 0.00 C +ATOM 9 O GLY A 1 -7.503 -4.796 -3.838 1.00 0.00 O +ATOM 10 N GLY A 2 -6.741 -2.628 -3.800 1.00 0.00 N +ATOM 11 H GLY A 2 -6.949 -1.676 -3.487 1.00 0.00 H +ATOM 12 CA GLY A 2 -5.374 -2.674 -4.185 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -5.186 -3.407 -5.015 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -4.958 -1.716 -4.516 1.00 0.00 H +ATOM 15 C GLY A 2 -4.542 -3.061 -2.950 1.00 0.00 C +ATOM 16 O GLY A 2 -4.952 -2.609 -1.845 1.00 0.00 O +ATOM 17 N GLY A 3 -3.515 -3.880 -3.113 1.00 0.00 N +ATOM 18 H GLY A 3 -3.153 -4.091 -4.032 1.00 0.00 H +ATOM 19 CA GLY A 3 -2.685 -4.170 -1.983 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -1.752 -4.714 -2.249 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -2.498 -3.159 -1.559 1.00 0.00 H +ATOM 22 C GLY A 3 -3.251 -4.947 -0.801 1.00 0.00 C +ATOM 23 O GLY A 3 -4.438 -5.080 -0.560 1.00 0.00 O +ATOM 24 N GLY A 4 -2.303 -5.551 -0.085 1.00 0.00 N +ATOM 25 H GLY A 4 -1.392 -5.596 -0.558 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.370 -6.073 1.306 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -3.295 -6.636 1.427 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.601 -6.804 1.474 1.00 0.00 H +ATOM 29 C GLY A 4 -2.276 -4.869 2.296 1.00 0.00 C +ATOM 30 O GLY A 4 -1.913 -3.742 1.986 1.00 0.00 O +ATOM 31 N GLY A 5 -2.740 -5.211 3.494 1.00 0.00 N +ATOM 32 H GLY A 5 -2.891 -6.179 3.649 1.00 0.00 H +ATOM 33 CA GLY A 5 -2.915 -4.452 4.731 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -3.924 -4.117 4.889 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -2.693 -5.179 5.527 1.00 0.00 H +ATOM 36 C GLY A 5 -1.920 -3.358 4.915 1.00 0.00 C +ATOM 37 O GLY A 5 -0.799 -3.621 5.277 1.00 0.00 O +ATOM 38 OXT GLY A 5 -2.242 -2.199 4.511 1.00 0.00 O +TER 39 GLY A 5 +ATOM 40 N HIS B 1 -3.833 -0.197 3.540 1.00 0.00 N +ATOM 41 H HIS B 1 -4.866 -0.139 3.734 1.00 0.00 H +ATOM 42 H2 HIS B 1 -3.400 0.686 3.679 1.00 0.00 H +ATOM 43 H3 HIS B 1 -3.521 -0.884 4.238 1.00 0.00 H +ATOM 44 CA HIS B 1 -3.641 -0.573 2.164 1.00 0.00 C +ATOM 45 HA HIS B 1 -2.575 -0.787 1.921 1.00 0.00 H +ATOM 46 CB HIS B 1 -4.402 -1.849 1.774 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -4.237 -2.062 0.764 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -4.145 -2.698 2.421 1.00 0.00 H +ATOM 49 CG HIS B 1 -5.941 -1.825 1.875 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.861 -0.772 1.692 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -6.596 0.227 1.574 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -8.033 -1.344 1.317 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -8.939 -0.777 1.061 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -7.934 -2.632 1.301 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -6.642 -2.943 1.662 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -6.231 -3.995 1.663 1.00 0.00 H +ATOM 57 C HIS B 1 -4.097 0.579 1.158 1.00 0.00 C +ATOM 58 O HIS B 1 -4.966 1.430 1.505 1.00 0.00 O +ATOM 59 N HIS B 2 -3.624 0.598 -0.093 1.00 0.00 N +ATOM 60 H HIS B 2 -3.932 1.383 -0.637 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.652 -0.201 -0.788 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.934 -1.235 -0.671 1.00 0.00 H +ATOM 63 CB HIS B 2 -2.692 -0.018 -2.331 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -3.763 0.077 -2.591 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -2.332 0.994 -2.613 1.00 0.00 H +ATOM 66 CG HIS B 2 -1.972 -1.084 -3.200 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -0.802 -1.641 -2.920 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -0.099 -1.285 -2.331 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -0.375 -2.388 -3.939 1.00 0.00 C +ATOM 70 HE1 HIS B 2 0.575 -2.768 -4.107 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -1.239 -2.248 -4.918 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.280 -1.380 -4.448 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -3.113 -1.019 -5.105 1.00 0.00 H +ATOM 74 C HIS B 2 -1.315 -0.094 -0.059 1.00 0.00 C +ATOM 75 O HIS B 2 -0.852 -1.118 0.504 1.00 0.00 O +ATOM 76 N HIS B 3 -0.663 1.020 0.174 1.00 0.00 N +ATOM 77 H HIS B 3 0.283 1.026 0.592 1.00 0.00 H +ATOM 78 CA HIS B 3 -1.197 2.425 -0.062 1.00 0.00 C +ATOM 79 HA HIS B 3 -2.248 2.389 0.271 1.00 0.00 H +ATOM 80 CB HIS B 3 -0.419 3.260 0.931 1.00 0.00 C +ATOM 81 HB2 HIS B 3 0.109 2.682 1.705 1.00 0.00 H +ATOM 82 HB3 HIS B 3 0.342 3.809 0.427 1.00 0.00 H +ATOM 83 CG HIS B 3 -1.184 4.248 1.671 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -0.840 5.531 1.742 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -0.201 6.040 1.151 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.761 6.123 2.489 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -1.867 7.185 2.640 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -2.715 5.216 2.891 1.00 0.00 N +ATOM 89 CD2 HIS B 3 -2.357 4.011 2.299 1.00 0.00 C +ATOM 90 HD2 HIS B 3 -2.874 3.057 2.517 1.00 0.00 H +ATOM 91 C HIS B 3 -1.162 2.827 -1.489 1.00 0.00 C +ATOM 92 O HIS B 3 -2.219 3.198 -1.937 1.00 0.00 O +ATOM 93 N HIS B 4 -0.056 2.801 -2.128 1.00 0.00 N +ATOM 94 H HIS B 4 0.771 2.451 -1.699 1.00 0.00 H +ATOM 95 CA HIS B 4 0.264 3.387 -3.511 1.00 0.00 C +ATOM 96 HA HIS B 4 1.302 3.671 -3.563 1.00 0.00 H +ATOM 97 CB HIS B 4 -0.082 2.323 -4.614 1.00 0.00 C +ATOM 98 HB2 HIS B 4 -1.144 1.998 -4.461 1.00 0.00 H +ATOM 99 HB3 HIS B 4 0.178 2.735 -5.619 1.00 0.00 H +ATOM 100 CG HIS B 4 0.847 1.151 -4.550 1.00 0.00 C +ATOM 101 ND1 HIS B 4 1.677 0.913 -3.527 1.00 0.00 N +ATOM 102 HD1 HIS B 4 1.919 1.518 -2.773 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.401 -0.159 -3.839 1.00 0.00 C +ATOM 104 HE1 HIS B 4 3.097 -0.601 -3.258 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.974 -0.702 -5.036 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.009 0.186 -5.442 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.300 0.069 -6.264 1.00 0.00 H +ATOM 108 C HIS B 4 -0.382 4.738 -3.758 1.00 0.00 C +ATOM 109 O HIS B 4 -1.059 5.111 -4.759 1.00 0.00 O +ATOM 110 N HIS B 5 -0.214 5.549 -2.686 1.00 0.00 N +ATOM 111 H HIS B 5 0.354 5.219 -1.989 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.879 6.744 -2.191 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.780 7.504 -2.903 1.00 0.00 H +ATOM 114 CB HIS B 5 -2.398 6.382 -2.001 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.834 5.793 -2.807 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -2.482 5.669 -1.185 1.00 0.00 H +ATOM 117 CG HIS B 5 -3.372 7.460 -1.789 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -3.194 8.496 -0.931 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.369 8.565 -0.379 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -4.168 9.422 -1.016 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -4.208 10.289 -0.412 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.996 9.051 -2.007 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -4.562 7.753 -2.421 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -5.032 7.181 -3.163 1.00 0.00 H +ATOM 125 C HIS B 5 -0.158 7.148 -0.859 1.00 0.00 C +ATOM 126 O HIS B 5 -0.664 8.019 -0.116 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.785 6.477 -0.459 1.00 0.00 O +TER 128 HIS B 5 +ATOM 129 N HIS C 1 0.946 -1.484 5.247 1.00 0.00 N +ATOM 130 H HIS C 1 0.680 -0.666 5.685 1.00 0.00 H +ATOM 131 H2 HIS C 1 1.943 -1.722 5.268 1.00 0.00 H +ATOM 132 H3 HIS C 1 0.433 -2.252 5.569 1.00 0.00 H +ATOM 133 CA HIS C 1 0.614 -1.338 3.871 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.448 -1.513 3.740 1.00 0.00 H +ATOM 135 CB HIS C 1 1.023 -0.017 3.282 1.00 0.00 C +ATOM 136 HB2 HIS C 1 2.065 0.273 3.258 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.602 0.032 2.336 1.00 0.00 H +ATOM 138 CG HIS C 1 0.265 1.040 4.017 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -0.949 0.890 4.678 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -1.317 2.014 5.244 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -2.164 2.236 5.864 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -0.407 2.967 4.890 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -0.328 3.902 5.161 1.00 0.00 H +ATOM 144 CD2 HIS C 1 0.585 2.329 4.151 1.00 0.00 C +ATOM 145 HD2 HIS C 1 1.464 2.812 3.738 1.00 0.00 H +ATOM 146 C HIS C 1 1.389 -2.410 3.118 1.00 0.00 C +ATOM 147 O HIS C 1 2.559 -2.623 3.454 1.00 0.00 O +ATOM 148 N HIS C 2 0.858 -3.184 2.141 1.00 0.00 N +ATOM 149 H HIS C 2 -0.129 -3.057 1.950 1.00 0.00 H +ATOM 150 CA HIS C 2 1.648 -3.521 0.994 1.00 0.00 C +ATOM 151 HA HIS C 2 2.568 -3.947 1.291 1.00 0.00 H +ATOM 152 CB HIS C 2 0.812 -4.473 0.142 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.599 -5.345 0.656 1.00 0.00 H +ATOM 154 HB3 HIS C 2 -0.234 -3.964 0.074 1.00 0.00 H +ATOM 155 CG HIS C 2 1.360 -4.860 -1.233 1.00 0.00 C +ATOM 156 ND1 HIS C 2 0.622 -5.466 -2.195 1.00 0.00 N +ATOM 157 CE1 HIS C 2 1.492 -5.713 -3.193 1.00 0.00 C +ATOM 158 HE1 HIS C 2 1.241 -6.122 -4.189 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.721 -5.161 -2.923 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.449 -5.024 -3.599 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.653 -4.591 -1.681 1.00 0.00 C +ATOM 162 HD2 HIS C 2 3.395 -3.901 -1.241 1.00 0.00 H +ATOM 163 C HIS C 2 1.948 -2.237 0.162 1.00 0.00 C +ATOM 164 O HIS C 2 1.482 -1.990 -0.959 1.00 0.00 O +ATOM 165 N HIS C 3 2.662 -1.301 0.760 1.00 0.00 N +ATOM 166 H HIS C 3 3.029 -1.605 1.652 1.00 0.00 H +ATOM 167 CA HIS C 3 3.381 -0.184 0.251 1.00 0.00 C +ATOM 168 HA HIS C 3 3.832 -0.376 -0.710 1.00 0.00 H +ATOM 169 CB HIS C 3 2.448 1.013 0.140 1.00 0.00 C +ATOM 170 HB2 HIS C 3 1.672 0.881 -0.568 1.00 0.00 H +ATOM 171 HB3 HIS C 3 1.949 1.169 1.075 1.00 0.00 H +ATOM 172 CG HIS C 3 2.879 2.408 -0.227 1.00 0.00 C +ATOM 173 ND1 HIS C 3 2.866 2.880 -1.504 1.00 0.00 N +ATOM 174 CE1 HIS C 3 3.181 4.178 -1.392 1.00 0.00 C +ATOM 175 HE1 HIS C 3 3.326 4.766 -2.284 1.00 0.00 H +ATOM 176 NE2 HIS C 3 3.164 4.586 -0.130 1.00 0.00 N +ATOM 177 HE2 HIS C 3 3.159 5.548 0.222 1.00 0.00 H +ATOM 178 CD2 HIS C 3 2.983 3.465 0.613 1.00 0.00 C +ATOM 179 HD2 HIS C 3 3.043 3.469 1.724 1.00 0.00 H +ATOM 180 C HIS C 3 4.454 0.079 1.328 1.00 0.00 C +ATOM 181 O HIS C 3 4.126 0.710 2.372 1.00 0.00 O +ATOM 182 N HIS C 4 5.654 -0.480 1.312 1.00 0.00 N +ATOM 183 H HIS C 4 6.298 -0.121 1.968 1.00 0.00 H +ATOM 184 CA HIS C 4 6.294 -1.332 0.343 1.00 0.00 C +ATOM 185 HA HIS C 4 7.288 -1.322 0.629 1.00 0.00 H +ATOM 186 CB HIS C 4 5.840 -2.793 0.551 1.00 0.00 C +ATOM 187 HB2 HIS C 4 6.039 -2.973 1.608 1.00 0.00 H +ATOM 188 HB3 HIS C 4 4.776 -2.931 0.289 1.00 0.00 H +ATOM 189 CG HIS C 4 6.619 -3.732 -0.312 1.00 0.00 C +ATOM 190 ND1 HIS C 4 6.102 -4.948 -0.783 1.00 0.00 N +ATOM 191 CE1 HIS C 4 7.146 -5.542 -1.415 1.00 0.00 C +ATOM 192 HE1 HIS C 4 7.065 -6.536 -1.857 1.00 0.00 H +ATOM 193 NE2 HIS C 4 8.255 -4.837 -1.245 1.00 0.00 N +ATOM 194 HE2 HIS C 4 9.138 -5.207 -1.445 1.00 0.00 H +ATOM 195 CD2 HIS C 4 7.957 -3.758 -0.432 1.00 0.00 C +ATOM 196 HD2 HIS C 4 8.693 -3.050 -0.061 1.00 0.00 H +ATOM 197 C HIS C 4 6.310 -0.753 -1.137 1.00 0.00 C +ATOM 198 O HIS C 4 5.858 -1.482 -1.982 1.00 0.00 O +ATOM 199 N HIS C 5 6.807 0.388 -1.553 1.00 0.00 N +ATOM 200 H HIS C 5 6.839 0.351 -2.536 1.00 0.00 H +ATOM 201 CA HIS C 5 7.388 1.548 -0.885 1.00 0.00 C +ATOM 202 HA HIS C 5 8.050 2.037 -1.572 1.00 0.00 H +ATOM 203 CB HIS C 5 6.296 2.633 -0.622 1.00 0.00 C +ATOM 204 HB2 HIS C 5 5.840 2.815 -1.511 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.510 2.225 0.062 1.00 0.00 H +ATOM 206 CG HIS C 5 6.654 3.910 0.017 1.00 0.00 C +ATOM 207 ND1 HIS C 5 6.418 5.130 -0.626 1.00 0.00 N +ATOM 208 CE1 HIS C 5 6.855 6.066 0.212 1.00 0.00 C +ATOM 209 HE1 HIS C 5 6.722 7.149 -0.086 1.00 0.00 H +ATOM 210 NE2 HIS C 5 7.140 5.532 1.402 1.00 0.00 N +ATOM 211 HE2 HIS C 5 7.479 5.992 2.221 1.00 0.00 H +ATOM 212 CD2 HIS C 5 7.005 4.188 1.327 1.00 0.00 C +ATOM 213 HD2 HIS C 5 7.112 3.382 2.074 1.00 0.00 H +ATOM 214 C HIS C 5 8.303 1.191 0.341 1.00 0.00 C +ATOM 215 O HIS C 5 7.824 1.274 1.496 1.00 0.00 O +ATOM 216 OXT HIS C 5 9.313 0.567 0.156 1.00 0.00 O +TER 217 HIS C 5 +ENDMDL +MODEL 4 +ATOM 1 N GLY A 1 -7.235 -4.256 -1.223 1.00 0.00 N +ATOM 2 H GLY A 1 -6.409 -3.791 -0.875 1.00 0.00 H +ATOM 3 H2 GLY A 1 -7.049 -5.136 -1.571 1.00 0.00 H +ATOM 4 H3 GLY A 1 -7.910 -4.299 -0.426 1.00 0.00 H +ATOM 5 CA GLY A 1 -7.937 -3.486 -2.275 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -8.902 -3.801 -2.500 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -7.860 -2.432 -2.044 1.00 0.00 H +ATOM 8 C GLY A 1 -7.044 -3.664 -3.490 1.00 0.00 C +ATOM 9 O GLY A 1 -6.745 -4.831 -3.719 1.00 0.00 O +ATOM 10 N GLY A 2 -6.452 -2.656 -4.095 1.00 0.00 N +ATOM 11 H GLY A 2 -6.802 -1.694 -3.891 1.00 0.00 H +ATOM 12 CA GLY A 2 -5.040 -2.825 -4.434 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -4.986 -3.522 -5.269 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -4.604 -1.942 -4.836 1.00 0.00 H +ATOM 15 C GLY A 2 -4.268 -3.209 -3.242 1.00 0.00 C +ATOM 16 O GLY A 2 -4.722 -2.911 -2.099 1.00 0.00 O +ATOM 17 N GLY A 3 -3.264 -3.967 -3.514 1.00 0.00 N +ATOM 18 H GLY A 3 -3.025 -4.260 -4.459 1.00 0.00 H +ATOM 19 CA GLY A 3 -2.342 -4.223 -2.380 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -1.463 -4.676 -2.794 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -2.033 -3.295 -1.945 1.00 0.00 H +ATOM 22 C GLY A 3 -2.907 -5.031 -1.216 1.00 0.00 C +ATOM 23 O GLY A 3 -4.087 -5.107 -0.859 1.00 0.00 O +ATOM 24 N GLY A 4 -1.869 -5.564 -0.490 1.00 0.00 N +ATOM 25 H GLY A 4 -0.925 -5.495 -0.791 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.068 -6.095 0.847 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.984 -6.683 0.797 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.170 -6.585 1.166 1.00 0.00 H +ATOM 29 C GLY A 4 -2.366 -4.995 1.885 1.00 0.00 C +ATOM 30 O GLY A 4 -1.967 -3.832 1.718 1.00 0.00 O +ATOM 31 N GLY A 5 -3.056 -5.252 3.077 1.00 0.00 N +ATOM 32 H GLY A 5 -3.323 -6.193 3.215 1.00 0.00 H +ATOM 33 CA GLY A 5 -3.388 -4.464 4.213 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -4.301 -3.869 4.021 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -3.560 -5.127 5.042 1.00 0.00 H +ATOM 36 C GLY A 5 -2.235 -3.492 4.674 1.00 0.00 C +ATOM 37 O GLY A 5 -1.186 -3.922 5.175 1.00 0.00 O +ATOM 38 OXT GLY A 5 -2.443 -2.294 4.357 1.00 0.00 O +TER 39 GLY A 5 +ATOM 40 N HIS B 1 -3.851 -0.473 3.050 1.00 0.00 N +ATOM 41 H HIS B 1 -4.758 -0.426 3.421 1.00 0.00 H +ATOM 42 H2 HIS B 1 -3.334 0.390 3.210 1.00 0.00 H +ATOM 43 H3 HIS B 1 -3.396 -1.224 3.589 1.00 0.00 H +ATOM 44 CA HIS B 1 -3.819 -0.853 1.594 1.00 0.00 C +ATOM 45 HA HIS B 1 -2.855 -1.047 1.292 1.00 0.00 H +ATOM 46 CB HIS B 1 -4.628 -2.070 1.285 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -4.178 -2.647 0.483 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -4.490 -2.820 2.012 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.144 -1.972 1.006 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.819 -1.061 0.219 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -6.352 -0.179 -0.161 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -8.099 -1.388 0.312 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -8.940 -0.784 -0.091 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.337 -2.504 1.009 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -7.104 -2.733 1.644 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -6.843 -3.528 2.314 1.00 0.00 H +ATOM 57 C HIS B 1 -4.224 0.337 0.641 1.00 0.00 C +ATOM 58 O HIS B 1 -5.086 1.118 1.048 1.00 0.00 O +ATOM 59 N HIS B 2 -3.625 0.559 -0.505 1.00 0.00 N +ATOM 60 H HIS B 2 -3.866 1.410 -1.077 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.551 -0.344 -1.060 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.814 -1.332 -0.844 1.00 0.00 H +ATOM 63 CB HIS B 2 -2.511 -0.044 -2.501 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -3.508 -0.052 -2.834 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -2.067 0.889 -2.627 1.00 0.00 H +ATOM 66 CG HIS B 2 -1.731 -0.980 -3.395 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -0.611 -1.649 -2.947 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -0.100 -1.547 -2.085 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -0.155 -2.350 -4.019 1.00 0.00 C +ATOM 70 HE1 HIS B 2 0.833 -2.847 -4.193 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -0.996 -2.202 -5.014 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -1.983 -1.377 -4.674 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -2.723 -0.931 -5.287 1.00 0.00 H +ATOM 74 C HIS B 2 -1.222 -0.259 -0.308 1.00 0.00 C +ATOM 75 O HIS B 2 -0.736 -1.320 0.006 1.00 0.00 O +ATOM 76 N HIS B 3 -0.612 0.922 0.091 1.00 0.00 N +ATOM 77 H HIS B 3 0.239 0.868 0.547 1.00 0.00 H +ATOM 78 CA HIS B 3 -1.128 2.348 0.049 1.00 0.00 C +ATOM 79 HA HIS B 3 -2.065 2.473 0.306 1.00 0.00 H +ATOM 80 CB HIS B 3 -0.443 3.198 1.062 1.00 0.00 C +ATOM 81 HB2 HIS B 3 0.017 2.557 1.856 1.00 0.00 H +ATOM 82 HB3 HIS B 3 0.290 3.830 0.517 1.00 0.00 H +ATOM 83 CG HIS B 3 -1.260 4.181 1.766 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -0.782 5.427 2.144 1.00 0.00 N +ATOM 85 HD1 HIS B 3 0.031 5.947 1.704 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.544 5.907 3.151 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -1.454 6.919 3.595 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -2.530 4.985 3.421 1.00 0.00 N +ATOM 89 CD2 HIS B 3 -2.320 3.938 2.512 1.00 0.00 C +ATOM 90 HD2 HIS B 3 -2.864 2.976 2.404 1.00 0.00 H +ATOM 91 C HIS B 3 -0.996 2.897 -1.340 1.00 0.00 C +ATOM 92 O HIS B 3 -2.067 3.299 -1.845 1.00 0.00 O +ATOM 93 N HIS B 4 0.224 2.975 -1.829 1.00 0.00 N +ATOM 94 H HIS B 4 0.959 2.616 -1.205 1.00 0.00 H +ATOM 95 CA HIS B 4 0.584 3.578 -3.116 1.00 0.00 C +ATOM 96 HA HIS B 4 1.658 3.792 -3.163 1.00 0.00 H +ATOM 97 CB HIS B 4 0.404 2.646 -4.400 1.00 0.00 C +ATOM 98 HB2 HIS B 4 -0.654 2.235 -4.451 1.00 0.00 H +ATOM 99 HB3 HIS B 4 0.657 3.296 -5.240 1.00 0.00 H +ATOM 100 CG HIS B 4 1.206 1.391 -4.411 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.263 1.170 -3.533 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.518 1.722 -2.744 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.742 -0.044 -3.799 1.00 0.00 C +ATOM 104 HE1 HIS B 4 3.668 -0.363 -3.323 1.00 0.00 H +ATOM 105 NE2 HIS B 4 2.109 -0.606 -4.880 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.182 0.348 -5.299 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.404 0.235 -6.116 1.00 0.00 H +ATOM 108 C HIS B 4 0.019 4.993 -3.071 1.00 0.00 C +ATOM 109 O HIS B 4 -0.470 5.493 -4.041 1.00 0.00 O +ATOM 110 N HIS B 5 0.238 5.694 -1.955 1.00 0.00 N +ATOM 111 H HIS B 5 0.811 5.205 -1.313 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.549 6.972 -1.563 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.577 7.615 -2.455 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.977 6.404 -1.316 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.251 5.782 -2.166 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.793 5.763 -0.435 1.00 0.00 H +ATOM 117 CG HIS B 5 -3.110 7.408 -1.051 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -3.050 8.506 -0.223 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.147 8.901 0.109 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -4.221 9.092 -0.151 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -4.324 10.060 0.254 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -5.062 8.583 -1.065 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -4.426 7.452 -1.536 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -4.877 6.693 -2.218 1.00 0.00 H +ATOM 125 C HIS B 5 0.038 7.591 -0.262 1.00 0.00 C +ATOM 126 O HIS B 5 -0.311 8.705 0.077 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.919 6.866 0.330 1.00 0.00 O +TER 128 HIS B 5 +ATOM 129 N HIS C 1 0.516 -1.942 5.347 1.00 0.00 N +ATOM 130 H HIS C 1 -0.054 -1.277 5.808 1.00 0.00 H +ATOM 131 H2 HIS C 1 1.471 -1.900 5.690 1.00 0.00 H +ATOM 132 H3 HIS C 1 0.066 -2.835 5.546 1.00 0.00 H +ATOM 133 CA HIS C 1 0.469 -1.755 3.864 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.539 -2.000 3.504 1.00 0.00 H +ATOM 135 CB HIS C 1 0.773 -0.287 3.417 1.00 0.00 C +ATOM 136 HB2 HIS C 1 1.832 -0.100 3.528 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.673 -0.144 2.296 1.00 0.00 H +ATOM 138 CG HIS C 1 -0.079 0.739 4.116 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.505 0.832 4.122 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -1.794 2.021 4.675 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -2.703 2.456 5.020 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -0.695 2.581 5.034 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -0.611 3.476 5.487 1.00 0.00 H +ATOM 144 CD2 HIS C 1 0.386 1.848 4.705 1.00 0.00 C +ATOM 145 HD2 HIS C 1 1.437 2.134 4.738 1.00 0.00 H +ATOM 146 C HIS C 1 1.343 -2.710 3.080 1.00 0.00 C +ATOM 147 O HIS C 1 2.490 -2.899 3.371 1.00 0.00 O +ATOM 148 N HIS C 2 0.942 -3.069 1.833 1.00 0.00 N +ATOM 149 H HIS C 2 -0.010 -2.943 1.581 1.00 0.00 H +ATOM 150 CA HIS C 2 1.868 -3.419 0.724 1.00 0.00 C +ATOM 151 HA HIS C 2 2.859 -3.816 1.003 1.00 0.00 H +ATOM 152 CB HIS C 2 1.069 -4.409 -0.094 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.909 -5.226 0.669 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.094 -3.911 -0.378 1.00 0.00 H +ATOM 155 CG HIS C 2 1.555 -4.923 -1.396 1.00 0.00 C +ATOM 156 ND1 HIS C 2 0.796 -5.813 -2.177 1.00 0.00 N +ATOM 157 CE1 HIS C 2 1.612 -6.126 -3.189 1.00 0.00 C +ATOM 158 HE1 HIS C 2 1.326 -6.723 -4.022 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.840 -5.549 -2.985 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.606 -5.479 -3.599 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.808 -4.812 -1.885 1.00 0.00 C +ATOM 162 HD2 HIS C 2 3.656 -4.240 -1.524 1.00 0.00 H +ATOM 163 C HIS C 2 2.223 -2.102 0.012 1.00 0.00 C +ATOM 164 O HIS C 2 1.772 -1.738 -1.103 1.00 0.00 O +ATOM 165 N HIS C 3 2.969 -1.272 0.790 1.00 0.00 N +ATOM 166 H HIS C 3 3.249 -1.785 1.619 1.00 0.00 H +ATOM 167 CA HIS C 3 3.614 -0.053 0.357 1.00 0.00 C +ATOM 168 HA HIS C 3 3.871 -0.070 -0.633 1.00 0.00 H +ATOM 169 CB HIS C 3 2.617 1.066 0.496 1.00 0.00 C +ATOM 170 HB2 HIS C 3 1.856 0.901 -0.208 1.00 0.00 H +ATOM 171 HB3 HIS C 3 2.098 1.042 1.419 1.00 0.00 H +ATOM 172 CG HIS C 3 3.001 2.491 0.149 1.00 0.00 C +ATOM 173 ND1 HIS C 3 3.050 3.040 -1.125 1.00 0.00 N +ATOM 174 CE1 HIS C 3 3.421 4.317 -0.919 1.00 0.00 C +ATOM 175 HE1 HIS C 3 3.651 5.038 -1.695 1.00 0.00 H +ATOM 176 NE2 HIS C 3 3.631 4.612 0.343 1.00 0.00 N +ATOM 177 HE2 HIS C 3 3.903 5.523 0.669 1.00 0.00 H +ATOM 178 CD2 HIS C 3 3.337 3.435 1.057 1.00 0.00 C +ATOM 179 HD2 HIS C 3 3.512 3.148 2.070 1.00 0.00 H +ATOM 180 C HIS C 3 4.788 0.169 1.297 1.00 0.00 C +ATOM 181 O HIS C 3 4.597 0.849 2.319 1.00 0.00 O +ATOM 182 N HIS C 4 5.988 -0.446 1.059 1.00 0.00 N +ATOM 183 H HIS C 4 6.745 -0.050 1.618 1.00 0.00 H +ATOM 184 CA HIS C 4 6.506 -1.348 -0.036 1.00 0.00 C +ATOM 185 HA HIS C 4 7.526 -1.556 0.329 1.00 0.00 H +ATOM 186 CB HIS C 4 5.811 -2.716 0.000 1.00 0.00 C +ATOM 187 HB2 HIS C 4 5.778 -3.008 1.082 1.00 0.00 H +ATOM 188 HB3 HIS C 4 4.800 -2.620 -0.373 1.00 0.00 H +ATOM 189 CG HIS C 4 6.457 -3.879 -0.659 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.921 -5.158 -0.596 1.00 0.00 N +ATOM 191 CE1 HIS C 4 6.729 -5.878 -1.332 1.00 0.00 C +ATOM 192 HE1 HIS C 4 6.585 -6.943 -1.434 1.00 0.00 H +ATOM 193 NE2 HIS C 4 7.649 -5.152 -1.963 1.00 0.00 N +ATOM 194 HE2 HIS C 4 8.356 -5.543 -2.561 1.00 0.00 H +ATOM 195 CD2 HIS C 4 7.518 -3.843 -1.517 1.00 0.00 C +ATOM 196 HD2 HIS C 4 8.283 -3.027 -1.630 1.00 0.00 H +ATOM 197 C HIS C 4 6.543 -0.684 -1.414 1.00 0.00 C +ATOM 198 O HIS C 4 5.992 -1.097 -2.428 1.00 0.00 O +ATOM 199 N HIS C 5 7.078 0.517 -1.605 1.00 0.00 N +ATOM 200 H HIS C 5 7.144 0.751 -2.533 1.00 0.00 H +ATOM 201 CA HIS C 5 7.745 1.408 -0.656 1.00 0.00 C +ATOM 202 HA HIS C 5 8.503 2.001 -1.170 1.00 0.00 H +ATOM 203 CB HIS C 5 6.691 2.454 -0.181 1.00 0.00 C +ATOM 204 HB2 HIS C 5 5.963 2.611 -1.056 1.00 0.00 H +ATOM 205 HB3 HIS C 5 6.153 2.173 0.703 1.00 0.00 H +ATOM 206 CG HIS C 5 7.347 3.752 0.092 1.00 0.00 C +ATOM 207 ND1 HIS C 5 6.880 5.002 -0.299 1.00 0.00 N +ATOM 208 CE1 HIS C 5 7.651 5.928 0.262 1.00 0.00 C +ATOM 209 HE1 HIS C 5 7.465 6.991 0.301 1.00 0.00 H +ATOM 210 NE2 HIS C 5 8.624 5.333 0.957 1.00 0.00 N +ATOM 211 HE2 HIS C 5 9.209 5.886 1.545 1.00 0.00 H +ATOM 212 CD2 HIS C 5 8.479 3.956 0.839 1.00 0.00 C +ATOM 213 HD2 HIS C 5 9.133 3.195 1.277 1.00 0.00 H +ATOM 214 C HIS C 5 8.729 0.822 0.402 1.00 0.00 C +ATOM 215 O HIS C 5 8.257 0.694 1.551 1.00 0.00 O +ATOM 216 OXT HIS C 5 9.929 0.532 0.086 1.00 0.00 O +TER 217 HIS C 5 +ENDMDL +MODEL 5 +ATOM 1 N GLY A 1 -6.479 -3.650 -1.086 1.00 0.00 N +ATOM 2 H GLY A 1 -5.476 -3.471 -1.235 1.00 0.00 H +ATOM 3 H2 GLY A 1 -6.559 -4.667 -1.052 1.00 0.00 H +ATOM 4 H3 GLY A 1 -6.799 -3.325 -0.124 1.00 0.00 H +ATOM 5 CA GLY A 1 -7.260 -3.092 -2.196 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -8.338 -3.335 -2.093 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -7.230 -2.030 -2.241 1.00 0.00 H +ATOM 8 C GLY A 1 -6.706 -3.605 -3.485 1.00 0.00 C +ATOM 9 O GLY A 1 -6.303 -4.821 -3.616 1.00 0.00 O +ATOM 10 N GLY A 2 -6.134 -2.615 -4.149 1.00 0.00 N +ATOM 11 H GLY A 2 -6.387 -1.674 -3.965 1.00 0.00 H +ATOM 12 CA GLY A 2 -4.704 -2.831 -4.571 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -4.725 -3.680 -5.280 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -4.314 -1.970 -5.180 1.00 0.00 H +ATOM 15 C GLY A 2 -3.897 -3.062 -3.327 1.00 0.00 C +ATOM 16 O GLY A 2 -4.154 -2.358 -2.305 1.00 0.00 O +ATOM 17 N GLY A 3 -3.153 -4.214 -3.359 1.00 0.00 N +ATOM 18 H GLY A 3 -3.161 -4.645 -4.234 1.00 0.00 H +ATOM 19 CA GLY A 3 -2.231 -4.631 -2.286 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -1.619 -5.421 -2.684 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -1.524 -3.810 -2.090 1.00 0.00 H +ATOM 22 C GLY A 3 -2.815 -5.135 -0.961 1.00 0.00 C +ATOM 23 O GLY A 3 -3.964 -4.826 -0.713 1.00 0.00 O +ATOM 24 N GLY A 4 -1.968 -5.819 -0.201 1.00 0.00 N +ATOM 25 H GLY A 4 -0.989 -6.031 -0.558 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.229 -6.173 1.177 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -3.007 -6.891 1.261 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.326 -6.775 1.554 1.00 0.00 H +ATOM 29 C GLY A 4 -2.461 -4.945 2.086 1.00 0.00 C +ATOM 30 O GLY A 4 -2.135 -3.834 1.797 1.00 0.00 O +ATOM 31 N GLY A 5 -3.130 -5.256 3.193 1.00 0.00 N +ATOM 32 H GLY A 5 -3.349 -6.213 3.294 1.00 0.00 H +ATOM 33 CA GLY A 5 -3.466 -4.375 4.300 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -4.251 -3.681 3.994 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -3.813 -4.872 5.216 1.00 0.00 H +ATOM 36 C GLY A 5 -2.339 -3.407 4.749 1.00 0.00 C +ATOM 37 O GLY A 5 -1.195 -3.883 4.992 1.00 0.00 O +ATOM 38 OXT GLY A 5 -2.615 -2.173 4.579 1.00 0.00 O +TER 39 GLY A 5 +ATOM 40 N HIS B 1 -3.765 -0.161 3.265 1.00 0.00 N +ATOM 41 H HIS B 1 -4.639 0.335 3.370 1.00 0.00 H +ATOM 42 H2 HIS B 1 -2.905 0.313 3.688 1.00 0.00 H +ATOM 43 H3 HIS B 1 -3.821 -1.052 3.758 1.00 0.00 H +ATOM 44 CA HIS B 1 -3.403 -0.490 1.863 1.00 0.00 C +ATOM 45 HA HIS B 1 -2.291 -0.517 1.876 1.00 0.00 H +ATOM 46 CB HIS B 1 -4.095 -1.763 1.472 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -3.631 -2.095 0.500 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -3.807 -2.396 2.209 1.00 0.00 H +ATOM 49 CG HIS B 1 -5.541 -1.770 1.443 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.335 -0.836 0.835 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.951 -0.019 0.412 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.582 -1.233 0.893 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -8.431 -0.731 0.446 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -7.662 -2.462 1.509 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -6.337 -2.773 1.918 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -6.108 -3.704 2.389 1.00 0.00 H +ATOM 57 C HIS B 1 -3.661 0.661 0.818 1.00 0.00 C +ATOM 58 O HIS B 1 -4.574 1.435 1.004 1.00 0.00 O +ATOM 59 N HIS B 2 -2.876 0.751 -0.288 1.00 0.00 N +ATOM 60 H HIS B 2 -2.995 1.585 -0.861 1.00 0.00 H +ATOM 61 CA HIS B 2 -1.902 -0.116 -0.852 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.211 -1.178 -0.774 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.584 0.130 -2.343 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -2.523 0.421 -2.786 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -0.917 0.918 -2.639 1.00 0.00 H +ATOM 66 CG HIS B 2 -1.197 -1.116 -3.082 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -0.073 -1.903 -2.749 1.00 0.00 N +ATOM 68 HD1 HIS B 2 0.628 -1.784 -2.000 1.00 0.00 H +ATOM 69 CE1 HIS B 2 0.132 -2.775 -3.780 1.00 0.00 C +ATOM 70 HE1 HIS B 2 0.946 -3.451 -3.897 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -0.936 -2.728 -4.693 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -1.619 -1.564 -4.320 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -2.417 -1.082 -4.911 1.00 0.00 H +ATOM 74 C HIS B 2 -0.701 -0.029 0.026 1.00 0.00 C +ATOM 75 O HIS B 2 -0.284 -1.055 0.493 1.00 0.00 O +ATOM 76 N HIS B 3 -0.206 1.128 0.412 1.00 0.00 N +ATOM 77 H HIS B 3 0.745 1.133 0.849 1.00 0.00 H +ATOM 78 CA HIS B 3 -0.772 2.508 0.221 1.00 0.00 C +ATOM 79 HA HIS B 3 -1.823 2.674 0.417 1.00 0.00 H +ATOM 80 CB HIS B 3 -0.070 3.457 1.223 1.00 0.00 C +ATOM 81 HB2 HIS B 3 0.508 2.780 1.954 1.00 0.00 H +ATOM 82 HB3 HIS B 3 0.599 4.130 0.682 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.953 4.148 2.143 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -0.912 5.414 2.636 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -0.526 6.226 2.123 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.939 5.517 3.470 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -2.275 6.426 3.908 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -2.627 4.389 3.606 1.00 0.00 N +ATOM 89 CD2 HIS B 3 -1.913 3.514 2.799 1.00 0.00 C +ATOM 90 HD2 HIS B 3 -2.159 2.421 2.591 1.00 0.00 H +ATOM 91 C HIS B 3 -0.683 3.025 -1.247 1.00 0.00 C +ATOM 92 O HIS B 3 -1.700 3.283 -1.823 1.00 0.00 O +ATOM 93 N HIS B 4 0.518 3.081 -1.783 1.00 0.00 N +ATOM 94 H HIS B 4 1.302 2.820 -1.207 1.00 0.00 H +ATOM 95 CA HIS B 4 0.839 4.053 -2.875 1.00 0.00 C +ATOM 96 HA HIS B 4 1.890 4.325 -2.737 1.00 0.00 H +ATOM 97 CB HIS B 4 0.845 3.310 -4.263 1.00 0.00 C +ATOM 98 HB2 HIS B 4 -0.175 3.202 -4.530 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.330 3.857 -5.132 1.00 0.00 H +ATOM 100 CG HIS B 4 1.407 1.906 -4.275 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.479 1.352 -3.541 1.00 0.00 N +ATOM 102 HD1 HIS B 4 3.018 1.818 -2.860 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.632 0.074 -3.898 1.00 0.00 C +ATOM 104 HE1 HIS B 4 3.392 -0.605 -3.350 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.793 -0.272 -4.846 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.004 0.873 -5.054 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.190 0.885 -5.776 1.00 0.00 H +ATOM 108 C HIS B 4 0.005 5.378 -2.844 1.00 0.00 C +ATOM 109 O HIS B 4 -0.443 5.925 -3.845 1.00 0.00 O +ATOM 110 N HIS B 5 -0.075 6.034 -1.684 1.00 0.00 N +ATOM 111 H HIS B 5 0.293 5.530 -0.873 1.00 0.00 H +ATOM 112 CA HIS B 5 -1.003 7.161 -1.249 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.964 8.019 -1.933 1.00 0.00 H +ATOM 114 CB HIS B 5 -2.450 6.541 -1.145 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.679 6.046 -2.146 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -2.364 5.674 -0.442 1.00 0.00 H +ATOM 117 CG HIS B 5 -3.626 7.319 -0.693 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -3.719 8.043 0.457 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.862 8.298 0.957 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -4.857 8.690 0.559 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -5.101 9.484 1.247 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -5.658 8.370 -0.462 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -4.925 7.388 -1.251 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -5.281 6.779 -2.054 1.00 0.00 H +ATOM 125 C HIS B 5 -0.486 7.707 0.081 1.00 0.00 C +ATOM 126 O HIS B 5 -1.084 8.626 0.579 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.295 7.003 0.791 1.00 0.00 O +TER 128 HIS B 5 +ATOM 129 N HIS C 1 0.579 -1.955 5.329 1.00 0.00 N +ATOM 130 H HIS C 1 -0.036 -1.373 5.899 1.00 0.00 H +ATOM 131 H2 HIS C 1 1.553 -1.956 5.578 1.00 0.00 H +ATOM 132 H3 HIS C 1 0.221 -2.842 5.564 1.00 0.00 H +ATOM 133 CA HIS C 1 0.469 -1.650 3.932 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.581 -1.743 3.704 1.00 0.00 H +ATOM 135 CB HIS C 1 0.916 -0.232 3.623 1.00 0.00 C +ATOM 136 HB2 HIS C 1 1.996 -0.103 3.771 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.619 -0.044 2.597 1.00 0.00 H +ATOM 138 CG HIS C 1 0.146 0.806 4.388 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.235 0.840 4.508 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -1.485 1.886 5.331 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -2.454 2.346 5.450 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -0.359 2.531 5.657 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -0.235 3.365 6.164 1.00 0.00 H +ATOM 144 CD2 HIS C 1 0.664 1.833 5.095 1.00 0.00 C +ATOM 145 HD2 HIS C 1 1.743 2.096 5.176 1.00 0.00 H +ATOM 146 C HIS C 1 1.378 -2.663 3.184 1.00 0.00 C +ATOM 147 O HIS C 1 2.544 -2.845 3.553 1.00 0.00 O +ATOM 148 N HIS C 2 0.905 -3.146 2.036 1.00 0.00 N +ATOM 149 H HIS C 2 -0.088 -2.993 1.820 1.00 0.00 H +ATOM 150 CA HIS C 2 1.760 -3.715 0.950 1.00 0.00 C +ATOM 151 HA HIS C 2 2.588 -4.271 1.248 1.00 0.00 H +ATOM 152 CB HIS C 2 0.992 -4.624 0.087 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.625 -5.440 0.666 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.160 -4.164 -0.312 1.00 0.00 H +ATOM 155 CG HIS C 2 1.590 -5.348 -1.031 1.00 0.00 C +ATOM 156 ND1 HIS C 2 0.881 -6.269 -1.896 1.00 0.00 N +ATOM 157 CE1 HIS C 2 1.747 -6.580 -2.854 1.00 0.00 C +ATOM 158 HE1 HIS C 2 1.566 -7.283 -3.653 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.935 -6.038 -2.599 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.785 -6.250 -3.106 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.831 -5.241 -1.511 1.00 0.00 C +ATOM 162 HD2 HIS C 2 3.564 -4.556 -1.088 1.00 0.00 H +ATOM 163 C HIS C 2 2.427 -2.533 0.142 1.00 0.00 C +ATOM 164 O HIS C 2 1.958 -2.185 -0.993 1.00 0.00 O +ATOM 165 N HIS C 3 3.245 -1.714 0.798 1.00 0.00 N +ATOM 166 H HIS C 3 3.523 -1.916 1.746 1.00 0.00 H +ATOM 167 CA HIS C 3 3.757 -0.486 0.198 1.00 0.00 C +ATOM 168 HA HIS C 3 3.996 -0.649 -0.834 1.00 0.00 H +ATOM 169 CB HIS C 3 2.662 0.512 0.302 1.00 0.00 C +ATOM 170 HB2 HIS C 3 1.886 0.364 -0.538 1.00 0.00 H +ATOM 171 HB3 HIS C 3 2.182 0.490 1.303 1.00 0.00 H +ATOM 172 CG HIS C 3 3.182 1.931 0.067 1.00 0.00 C +ATOM 173 ND1 HIS C 3 3.314 2.545 -1.175 1.00 0.00 N +ATOM 174 CE1 HIS C 3 3.570 3.834 -0.915 1.00 0.00 C +ATOM 175 HE1 HIS C 3 3.907 4.538 -1.639 1.00 0.00 H +ATOM 176 NE2 HIS C 3 3.478 4.087 0.407 1.00 0.00 N +ATOM 177 HE2 HIS C 3 3.819 4.948 0.860 1.00 0.00 H +ATOM 178 CD2 HIS C 3 3.389 2.850 1.058 1.00 0.00 C +ATOM 179 HD2 HIS C 3 3.294 2.690 2.166 1.00 0.00 H +ATOM 180 C HIS C 3 4.889 -0.164 1.149 1.00 0.00 C +ATOM 181 O HIS C 3 4.636 0.196 2.307 1.00 0.00 O +ATOM 182 N HIS C 4 6.123 -0.551 0.745 1.00 0.00 N +ATOM 183 H HIS C 4 6.833 -0.232 1.352 1.00 0.00 H +ATOM 184 CA HIS C 4 6.686 -1.388 -0.350 1.00 0.00 C +ATOM 185 HA HIS C 4 7.721 -1.301 -0.115 1.00 0.00 H +ATOM 186 CB HIS C 4 6.374 -2.844 -0.224 1.00 0.00 C +ATOM 187 HB2 HIS C 4 6.631 -3.202 0.770 1.00 0.00 H +ATOM 188 HB3 HIS C 4 5.290 -2.952 -0.418 1.00 0.00 H +ATOM 189 CG HIS C 4 7.049 -3.699 -1.230 1.00 0.00 C +ATOM 190 ND1 HIS C 4 6.666 -4.984 -1.576 1.00 0.00 N +ATOM 191 CE1 HIS C 4 7.529 -5.339 -2.588 1.00 0.00 C +ATOM 192 HE1 HIS C 4 7.626 -6.304 -3.120 1.00 0.00 H +ATOM 193 NE2 HIS C 4 8.506 -4.359 -2.749 1.00 0.00 N +ATOM 194 HE2 HIS C 4 9.284 -4.441 -3.359 1.00 0.00 H +ATOM 195 CD2 HIS C 4 8.195 -3.322 -1.856 1.00 0.00 C +ATOM 196 HD2 HIS C 4 8.842 -2.555 -1.556 1.00 0.00 H +ATOM 197 C HIS C 4 6.458 -0.735 -1.661 1.00 0.00 C +ATOM 198 O HIS C 4 5.549 -1.185 -2.351 1.00 0.00 O +ATOM 199 N HIS C 5 7.203 0.289 -2.136 1.00 0.00 N +ATOM 200 H HIS C 5 7.046 0.481 -3.112 1.00 0.00 H +ATOM 201 CA HIS C 5 7.894 1.387 -1.395 1.00 0.00 C +ATOM 202 HA HIS C 5 8.662 1.896 -2.009 1.00 0.00 H +ATOM 203 CB HIS C 5 6.797 2.428 -1.228 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.159 2.533 -2.080 1.00 0.00 H +ATOM 205 HB3 HIS C 5 6.163 2.098 -0.461 1.00 0.00 H +ATOM 206 CG HIS C 5 7.251 3.778 -0.807 1.00 0.00 C +ATOM 207 ND1 HIS C 5 6.948 4.907 -1.518 1.00 0.00 N +ATOM 208 CE1 HIS C 5 7.401 6.000 -0.891 1.00 0.00 C +ATOM 209 HE1 HIS C 5 7.266 7.023 -1.214 1.00 0.00 H +ATOM 210 NE2 HIS C 5 8.091 5.532 0.197 1.00 0.00 N +ATOM 211 HE2 HIS C 5 8.525 6.107 0.928 1.00 0.00 H +ATOM 212 CD2 HIS C 5 7.901 4.160 0.306 1.00 0.00 C +ATOM 213 HD2 HIS C 5 8.220 3.576 1.127 1.00 0.00 H +ATOM 214 C HIS C 5 8.682 0.937 -0.167 1.00 0.00 C +ATOM 215 O HIS C 5 8.324 1.221 0.992 1.00 0.00 O +ATOM 216 OXT HIS C 5 9.649 0.238 -0.448 1.00 0.00 O +TER 217 HIS C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.04/test.0.leap b/amber/test/cases/protein.04/test.0.leap new file mode 100644 index 00000000..a1b71f27 --- /dev/null +++ b/amber/test/cases/protein.04/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.1.leap b/amber/test/cases/protein.04/test.1.leap new file mode 100644 index 00000000..1d8f0038 --- /dev/null +++ b/amber/test/cases/protein.04/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.10.leap b/amber/test/cases/protein.04/test.10.leap new file mode 100644 index 00000000..2ff33e2a --- /dev/null +++ b/amber/test/cases/protein.04/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.11.leap b/amber/test/cases/protein.04/test.11.leap new file mode 100644 index 00000000..54b8c4e5 --- /dev/null +++ b/amber/test/cases/protein.04/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.12.leap b/amber/test/cases/protein.04/test.12.leap new file mode 100644 index 00000000..2758a8e2 --- /dev/null +++ b/amber/test/cases/protein.04/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.13.leap b/amber/test/cases/protein.04/test.13.leap new file mode 100644 index 00000000..f46f213b --- /dev/null +++ b/amber/test/cases/protein.04/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.14.leap b/amber/test/cases/protein.04/test.14.leap new file mode 100644 index 00000000..452b4a29 --- /dev/null +++ b/amber/test/cases/protein.04/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.15.leap b/amber/test/cases/protein.04/test.15.leap new file mode 100644 index 00000000..22b89297 --- /dev/null +++ b/amber/test/cases/protein.04/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.16.leap b/amber/test/cases/protein.04/test.16.leap new file mode 100644 index 00000000..cfa9d6b0 --- /dev/null +++ b/amber/test/cases/protein.04/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.17.leap b/amber/test/cases/protein.04/test.17.leap new file mode 100644 index 00000000..fd9380d8 --- /dev/null +++ b/amber/test/cases/protein.04/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.18.leap b/amber/test/cases/protein.04/test.18.leap new file mode 100644 index 00000000..b7766988 --- /dev/null +++ b/amber/test/cases/protein.04/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.19.leap b/amber/test/cases/protein.04/test.19.leap new file mode 100644 index 00000000..5d6630a3 --- /dev/null +++ b/amber/test/cases/protein.04/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.2.leap b/amber/test/cases/protein.04/test.2.leap new file mode 100644 index 00000000..dabdcaaf --- /dev/null +++ b/amber/test/cases/protein.04/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.20.leap b/amber/test/cases/protein.04/test.20.leap new file mode 100644 index 00000000..caac2e7f --- /dev/null +++ b/amber/test/cases/protein.04/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.21.leap b/amber/test/cases/protein.04/test.21.leap new file mode 100644 index 00000000..48b693f7 --- /dev/null +++ b/amber/test/cases/protein.04/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.22.leap b/amber/test/cases/protein.04/test.22.leap new file mode 100644 index 00000000..cea1a4c8 --- /dev/null +++ b/amber/test/cases/protein.04/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.3.leap b/amber/test/cases/protein.04/test.3.leap new file mode 100644 index 00000000..1c44b417 --- /dev/null +++ b/amber/test/cases/protein.04/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.4.leap b/amber/test/cases/protein.04/test.4.leap new file mode 100644 index 00000000..1ee3aa1e --- /dev/null +++ b/amber/test/cases/protein.04/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.5.leap b/amber/test/cases/protein.04/test.5.leap new file mode 100644 index 00000000..f3401f6d --- /dev/null +++ b/amber/test/cases/protein.04/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.6.leap b/amber/test/cases/protein.04/test.6.leap new file mode 100644 index 00000000..418dc4ec --- /dev/null +++ b/amber/test/cases/protein.04/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.7.leap b/amber/test/cases/protein.04/test.7.leap new file mode 100644 index 00000000..840aebc3 --- /dev/null +++ b/amber/test/cases/protein.04/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.8.leap b/amber/test/cases/protein.04/test.8.leap new file mode 100644 index 00000000..9a967dbe --- /dev/null +++ b/amber/test/cases/protein.04/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.9.leap b/amber/test/cases/protein.04/test.9.leap new file mode 100644 index 00000000..826ec4d3 --- /dev/null +++ b/amber/test/cases/protein.04/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NHIP HIP HIP HIP CHIP } +chain_2 = sequence { NILE ILE ILE ILE CILE } +chain_3 = sequence { NLEU LEU LEU LEU CLEU } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.04/test.json b/amber/test/cases/protein.04/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.04/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.04/test.pdb b/amber/test/cases/protein.04/test.pdb new file mode 100644 index 00000000..ec3ddba9 --- /dev/null +++ b/amber/test/cases/protein.04/test.pdb @@ -0,0 +1,1472 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N HIS A 1 -2.553 1.499 1.186 1.00 0.00 N +ATOM 2 H HIS A 1 -2.315 1.663 0.206 1.00 0.00 H +ATOM 3 H2 HIS A 1 -2.053 0.764 1.600 1.00 0.00 H +ATOM 4 H3 HIS A 1 -2.141 2.314 1.520 1.00 0.00 H +ATOM 5 CA HIS A 1 -3.954 1.488 1.403 1.00 0.00 C +ATOM 6 HA HIS A 1 -4.336 2.358 1.096 1.00 0.00 H +ATOM 7 CB HIS A 1 -4.468 1.491 2.904 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -4.806 0.304 3.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -3.703 1.955 3.431 1.00 0.00 H +ATOM 10 CG HIS A 1 -5.647 2.412 3.121 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -6.568 2.886 2.230 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -6.530 2.643 1.179 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -7.420 3.672 2.875 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -8.233 4.226 2.572 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -6.926 3.874 4.147 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.323 4.442 4.897 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -5.845 3.074 4.301 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -5.224 3.094 5.212 1.00 0.00 H +ATOM 19 C HIS A 1 -4.818 0.528 0.559 1.00 0.00 C +ATOM 20 O HIS A 1 -5.671 0.967 -0.004 1.00 0.00 O +ATOM 21 N HIS A 2 -4.686 -0.846 0.693 1.00 0.00 N +ATOM 22 H HIS A 2 -3.712 -1.112 1.177 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.237 -1.831 -0.157 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.672 -2.692 0.215 1.00 0.00 H +ATOM 25 CB HIS A 2 -6.788 -1.996 0.051 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.907 -1.725 1.091 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -7.438 -1.438 -0.565 1.00 0.00 H +ATOM 28 CG HIS A 2 -7.162 -3.371 0.022 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -8.546 -3.940 -0.009 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -9.425 -3.529 -0.142 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -8.615 -5.247 -0.181 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -9.614 -5.692 -0.220 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -7.332 -5.616 -0.577 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -7.015 -6.513 -0.966 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -6.477 -4.559 -0.337 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -5.495 -4.480 -0.566 1.00 0.00 H +ATOM 37 C HIS A 2 -4.874 -1.841 -1.686 1.00 0.00 C +ATOM 38 O HIS A 2 -4.491 -2.870 -2.165 1.00 0.00 O +ATOM 39 N HIS A 3 -4.746 -0.661 -2.265 1.00 0.00 N +ATOM 40 H HIS A 3 -5.187 0.069 -1.691 1.00 0.00 H +ATOM 41 CA HIS A 3 -3.547 -0.335 -3.090 1.00 0.00 C +ATOM 42 HA HIS A 3 -3.504 -1.112 -3.813 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.909 1.078 -3.723 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -4.717 1.574 -3.365 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.123 1.694 -3.241 1.00 0.00 H +ATOM 46 CG HIS A 3 -3.982 1.058 -5.247 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.041 1.394 -6.058 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -2.065 1.549 -5.924 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -3.532 1.497 -7.336 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -2.879 1.641 -8.223 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -4.849 1.240 -7.202 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -5.283 1.205 -8.283 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -5.190 1.100 -5.867 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -6.189 1.010 -5.424 1.00 0.00 H +ATOM 55 C HIS A 3 -2.319 -0.544 -2.144 1.00 0.00 C +ATOM 56 O HIS A 3 -2.457 -0.244 -0.996 1.00 0.00 O +ATOM 57 N HIS A 4 -1.122 -1.082 -2.368 1.00 0.00 N +ATOM 58 H HIS A 4 -0.489 -1.099 -1.735 1.00 0.00 H +ATOM 59 CA HIS A 4 -0.428 -1.289 -3.643 1.00 0.00 C +ATOM 60 HA HIS A 4 0.625 -1.641 -3.394 1.00 0.00 H +ATOM 61 CB HIS A 4 -0.966 -2.388 -4.492 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -1.194 -3.119 -3.652 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -1.946 -1.888 -4.916 1.00 0.00 H +ATOM 64 CG HIS A 4 0.069 -2.935 -5.503 1.00 0.00 C +ATOM 65 ND1 HIS A 4 0.267 -2.450 -6.784 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -0.136 -1.598 -7.295 1.00 0.00 H +ATOM 67 CE1 HIS A 4 1.568 -2.801 -7.136 1.00 0.00 C +ATOM 68 HE1 HIS A 4 2.230 -2.326 -7.950 1.00 0.00 H +ATOM 69 NE2 HIS A 4 2.050 -3.516 -6.183 1.00 0.00 N +ATOM 70 HE2 HIS A 4 3.048 -3.237 -5.924 1.00 0.00 H +ATOM 71 CD2 HIS A 4 1.019 -3.703 -5.235 1.00 0.00 C +ATOM 72 HD2 HIS A 4 1.534 -3.935 -4.246 1.00 0.00 H +ATOM 73 C HIS A 4 -0.153 0.095 -4.383 1.00 0.00 C +ATOM 74 O HIS A 4 -0.936 1.054 -4.225 1.00 0.00 O +ATOM 75 N HIS A 5 0.905 0.111 -5.119 1.00 0.00 N +ATOM 76 H HIS A 5 1.570 -0.593 -4.799 1.00 0.00 H +ATOM 77 CA HIS A 5 1.105 1.350 -6.064 1.00 0.00 C +ATOM 78 HA HIS A 5 1.282 2.205 -5.492 1.00 0.00 H +ATOM 79 CB HIS A 5 2.396 1.059 -6.914 1.00 0.00 C +ATOM 80 HB2 HIS A 5 3.142 0.568 -6.321 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.977 0.364 -7.697 1.00 0.00 H +ATOM 82 CG HIS A 5 2.775 2.231 -7.821 1.00 0.00 C +ATOM 83 ND1 HIS A 5 1.962 3.384 -8.244 1.00 0.00 N +ATOM 84 HD1 HIS A 5 0.923 3.379 -7.992 1.00 0.00 H +ATOM 85 CE1 HIS A 5 2.684 4.038 -9.047 1.00 0.00 C +ATOM 86 HE1 HIS A 5 2.503 4.892 -9.502 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.948 3.697 -8.985 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.671 3.972 -9.447 1.00 0.00 H +ATOM 89 CD2 HIS A 5 4.113 2.576 -8.274 1.00 0.00 C +ATOM 90 HD2 HIS A 5 5.008 1.943 -8.068 1.00 0.00 H +ATOM 91 C HIS A 5 -0.086 1.381 -6.958 1.00 0.00 C +ATOM 92 O HIS A 5 -0.625 2.523 -7.233 1.00 0.00 O +ATOM 93 OXT HIS A 5 -0.675 0.322 -7.320 1.00 0.00 O +TER 94 HIS A 5 +ATOM 95 N ILE B 1 3.054 -3.992 4.728 1.00 0.00 N +ATOM 96 H ILE B 1 3.367 -3.037 4.385 1.00 0.00 H +ATOM 97 H2 ILE B 1 3.613 -4.385 5.520 1.00 0.00 H +ATOM 98 H3 ILE B 1 2.256 -3.642 5.275 1.00 0.00 H +ATOM 99 CA ILE B 1 2.629 -4.983 3.606 1.00 0.00 C +ATOM 100 HA ILE B 1 3.657 -5.070 3.097 1.00 0.00 H +ATOM 101 CB ILE B 1 2.229 -6.352 4.113 1.00 0.00 C +ATOM 102 HB ILE B 1 2.998 -6.695 4.849 1.00 0.00 H +ATOM 103 CG2 ILE B 1 0.819 -6.253 4.878 1.00 0.00 C +ATOM 104 HG21 ILE B 1 0.089 -6.306 4.068 1.00 0.00 H +ATOM 105 HG22 ILE B 1 0.617 -7.085 5.562 1.00 0.00 H +ATOM 106 HG23 ILE B 1 0.729 -5.295 5.324 1.00 0.00 H +ATOM 107 CG1 ILE B 1 2.245 -7.354 3.031 1.00 0.00 C +ATOM 108 HG12 ILE B 1 1.341 -7.468 2.448 1.00 0.00 H +ATOM 109 HG13 ILE B 1 2.123 -8.332 3.643 1.00 0.00 H +ATOM 110 CD1 ILE B 1 3.364 -7.364 2.083 1.00 0.00 C +ATOM 111 HD11 ILE B 1 4.360 -7.246 2.511 1.00 0.00 H +ATOM 112 HD12 ILE B 1 3.442 -8.267 1.583 1.00 0.00 H +ATOM 113 HD13 ILE B 1 3.446 -6.666 1.273 1.00 0.00 H +ATOM 114 C ILE B 1 1.674 -4.267 2.672 1.00 0.00 C +ATOM 115 O ILE B 1 1.811 -3.081 2.456 1.00 0.00 O +ATOM 116 N ILE B 2 0.613 -4.907 2.015 1.00 0.00 N +ATOM 117 H ILE B 2 0.903 -5.968 1.786 1.00 0.00 H +ATOM 118 CA ILE B 2 -0.536 -4.237 1.209 1.00 0.00 C +ATOM 119 HA ILE B 2 0.044 -3.490 0.597 1.00 0.00 H +ATOM 120 CB ILE B 2 -1.313 -5.350 0.453 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.534 -6.040 0.081 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.019 -6.186 1.438 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -2.405 -5.654 2.309 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.910 -6.695 0.988 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -1.586 -7.077 1.672 1.00 0.00 H +ATOM 126 CG1 ILE B 2 -2.302 -4.735 -0.402 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -3.284 -4.522 0.152 1.00 0.00 H +ATOM 128 HG13 ILE B 2 -2.028 -3.775 -0.800 1.00 0.00 H +ATOM 129 CD1 ILE B 2 -2.715 -5.624 -1.796 1.00 0.00 C +ATOM 130 HD11 ILE B 2 -3.181 -6.511 -1.509 1.00 0.00 H +ATOM 131 HD12 ILE B 2 -3.113 -4.780 -2.371 1.00 0.00 H +ATOM 132 HD13 ILE B 2 -1.734 -5.893 -2.096 1.00 0.00 H +ATOM 133 C ILE B 2 -1.343 -3.240 1.872 1.00 0.00 C +ATOM 134 O ILE B 2 -2.253 -2.515 1.348 1.00 0.00 O +ATOM 135 N ILE B 3 -1.208 -3.128 3.302 1.00 0.00 N +ATOM 136 H ILE B 3 -0.340 -3.686 3.680 1.00 0.00 H +ATOM 137 CA ILE B 3 -1.602 -2.107 4.194 1.00 0.00 C +ATOM 138 HA ILE B 3 -1.643 -1.091 3.841 1.00 0.00 H +ATOM 139 CB ILE B 3 -2.905 -2.764 5.046 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.593 -3.825 5.294 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -3.035 -2.096 6.410 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -2.845 -1.045 6.515 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -3.970 -2.461 6.827 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -2.240 -2.520 7.058 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -4.252 -2.463 4.224 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -5.041 -2.253 4.969 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -4.093 -1.637 3.578 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -4.673 -3.689 3.471 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -5.606 -3.460 2.732 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -3.898 -4.215 3.025 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -5.226 -4.411 3.935 1.00 0.00 H +ATOM 152 C ILE B 3 -0.367 -1.787 5.218 1.00 0.00 C +ATOM 153 O ILE B 3 0.431 -2.691 5.487 1.00 0.00 O +ATOM 154 N ILE B 4 -0.162 -0.726 5.925 1.00 0.00 N +ATOM 155 H ILE B 4 0.301 -0.709 6.656 1.00 0.00 H +ATOM 156 CA ILE B 4 0.293 0.618 5.328 1.00 0.00 C +ATOM 157 HA ILE B 4 0.772 1.363 6.104 1.00 0.00 H +ATOM 158 CB ILE B 4 1.546 0.426 4.451 1.00 0.00 C +ATOM 159 HB ILE B 4 1.331 -0.234 3.621 1.00 0.00 H +ATOM 160 CG2 ILE B 4 2.120 1.767 3.749 1.00 0.00 C +ATOM 161 HG21 ILE B 4 2.712 2.474 4.418 1.00 0.00 H +ATOM 162 HG22 ILE B 4 2.825 1.390 3.045 1.00 0.00 H +ATOM 163 HG23 ILE B 4 1.303 2.440 3.455 1.00 0.00 H +ATOM 164 CG1 ILE B 4 2.692 -0.248 5.224 1.00 0.00 C +ATOM 165 HG12 ILE B 4 3.056 0.467 5.921 1.00 0.00 H +ATOM 166 HG13 ILE B 4 2.303 -1.158 5.803 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.873 -0.630 4.323 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.573 0.224 4.346 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.406 -1.520 4.631 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.470 -0.939 3.311 1.00 0.00 H +ATOM 171 C ILE B 4 -0.831 1.527 4.662 1.00 0.00 C +ATOM 172 O ILE B 4 -1.537 1.090 3.805 1.00 0.00 O +ATOM 173 N ILE B 5 -0.641 2.880 4.966 1.00 0.00 N +ATOM 174 H ILE B 5 -0.038 3.152 5.702 1.00 0.00 H +ATOM 175 CA ILE B 5 -1.465 3.910 4.284 1.00 0.00 C +ATOM 176 HA ILE B 5 -2.655 3.648 4.505 1.00 0.00 H +ATOM 177 CB ILE B 5 -1.044 5.135 5.205 1.00 0.00 C +ATOM 178 HB ILE B 5 -1.501 5.031 6.149 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.504 5.640 5.166 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.047 4.941 5.779 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.971 5.468 4.138 1.00 0.00 H +ATOM 182 HG23 ILE B 5 0.418 6.622 5.399 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.926 6.337 4.693 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -1.573 7.087 5.173 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.803 6.843 3.729 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -3.379 6.195 5.023 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -3.778 5.544 5.771 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -3.984 7.009 5.024 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.663 5.625 4.122 1.00 0.00 H +ATOM 190 C ILE B 5 -1.235 4.144 2.816 1.00 0.00 C +ATOM 191 O ILE B 5 -0.101 3.841 2.351 1.00 0.00 O +ATOM 192 OXT ILE B 5 -2.161 4.211 2.016 1.00 0.00 O +TER 193 ILE B 5 +ATOM 194 N LEU C 1 -0.630 6.081 0.431 1.00 0.00 N +ATOM 195 H LEU C 1 0.171 5.702 0.744 1.00 0.00 H +ATOM 196 H2 LEU C 1 -1.206 5.810 1.285 1.00 0.00 H +ATOM 197 H3 LEU C 1 -0.619 7.094 0.222 1.00 0.00 H +ATOM 198 CA LEU C 1 -1.085 5.425 -0.782 1.00 0.00 C +ATOM 199 HA LEU C 1 -2.209 5.346 -0.634 1.00 0.00 H +ATOM 200 CB LEU C 1 -0.660 6.240 -2.124 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -0.879 7.301 -1.965 1.00 0.00 H +ATOM 202 HB3 LEU C 1 0.487 6.153 -2.070 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.254 5.780 -3.378 1.00 0.00 C +ATOM 204 HG LEU C 1 -1.307 6.689 -3.855 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -0.443 4.707 -4.115 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -0.776 3.825 -3.517 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -0.710 4.501 -5.151 1.00 0.00 H +ATOM 208 HD13 LEU C 1 0.619 5.014 -4.477 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -2.742 5.211 -3.343 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.361 5.863 -2.548 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.098 5.742 -4.219 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -2.654 4.143 -2.978 1.00 0.00 H +ATOM 213 C LEU C 1 -0.634 4.002 -0.885 1.00 0.00 C +ATOM 214 O LEU C 1 -1.623 3.206 -0.937 1.00 0.00 O +ATOM 215 N LEU C 2 0.677 3.648 -0.945 1.00 0.00 N +ATOM 216 H LEU C 2 1.367 4.462 -1.195 1.00 0.00 H +ATOM 217 CA LEU C 2 1.243 2.447 -0.394 1.00 0.00 C +ATOM 218 HA LEU C 2 1.031 2.387 0.685 1.00 0.00 H +ATOM 219 CB LEU C 2 0.894 1.103 -1.100 1.00 0.00 C +ATOM 220 HB2 LEU C 2 -0.112 1.200 -1.498 1.00 0.00 H +ATOM 221 HB3 LEU C 2 1.471 0.976 -2.004 1.00 0.00 H +ATOM 222 CG LEU C 2 1.159 -0.055 -0.035 1.00 0.00 C +ATOM 223 HG LEU C 2 2.102 -0.025 0.603 1.00 0.00 H +ATOM 224 CD1 LEU C 2 0.121 -0.354 1.106 1.00 0.00 C +ATOM 225 HD11 LEU C 2 -0.901 -0.667 0.772 1.00 0.00 H +ATOM 226 HD12 LEU C 2 0.704 -1.154 1.590 1.00 0.00 H +ATOM 227 HD13 LEU C 2 0.213 0.649 1.804 1.00 0.00 H +ATOM 228 CD2 LEU C 2 1.511 -1.324 -0.707 1.00 0.00 C +ATOM 229 HD21 LEU C 2 2.059 -1.032 -1.710 1.00 0.00 H +ATOM 230 HD22 LEU C 2 2.173 -2.193 -0.347 1.00 0.00 H +ATOM 231 HD23 LEU C 2 0.692 -1.946 -1.118 1.00 0.00 H +ATOM 232 C LEU C 2 2.811 2.661 -0.440 1.00 0.00 C +ATOM 233 O LEU C 2 3.409 2.872 -1.482 1.00 0.00 O +ATOM 234 N LEU C 3 3.377 2.679 0.800 1.00 0.00 N +ATOM 235 H LEU C 3 2.803 2.426 1.521 1.00 0.00 H +ATOM 236 CA LEU C 3 4.837 3.003 1.016 1.00 0.00 C +ATOM 237 HA LEU C 3 5.108 3.557 0.124 1.00 0.00 H +ATOM 238 CB LEU C 3 4.969 3.861 2.193 1.00 0.00 C +ATOM 239 HB2 LEU C 3 4.612 3.394 3.068 1.00 0.00 H +ATOM 240 HB3 LEU C 3 6.064 4.070 2.218 1.00 0.00 H +ATOM 241 CG LEU C 3 4.276 5.232 2.256 1.00 0.00 C +ATOM 242 HG LEU C 3 4.684 5.927 1.613 1.00 0.00 H +ATOM 243 CD1 LEU C 3 2.834 5.426 1.853 1.00 0.00 C +ATOM 244 HD11 LEU C 3 2.284 4.941 2.577 1.00 0.00 H +ATOM 245 HD12 LEU C 3 2.402 6.425 1.793 1.00 0.00 H +ATOM 246 HD13 LEU C 3 2.742 4.765 0.987 1.00 0.00 H +ATOM 247 CD2 LEU C 3 4.548 5.787 3.740 1.00 0.00 C +ATOM 248 HD21 LEU C 3 3.981 5.019 4.353 1.00 0.00 H +ATOM 249 HD22 LEU C 3 5.634 6.138 3.752 1.00 0.00 H +ATOM 250 HD23 LEU C 3 3.890 6.690 3.553 1.00 0.00 H +ATOM 251 C LEU C 3 5.573 1.634 1.124 1.00 0.00 C +ATOM 252 O LEU C 3 6.066 1.163 2.141 1.00 0.00 O +ATOM 253 N LEU C 4 5.473 0.922 -0.055 1.00 0.00 N +ATOM 254 H LEU C 4 5.138 1.481 -0.676 1.00 0.00 H +ATOM 255 CA LEU C 4 5.980 -0.439 -0.286 1.00 0.00 C +ATOM 256 HA LEU C 4 7.106 -0.436 -0.259 1.00 0.00 H +ATOM 257 CB LEU C 4 5.266 -1.458 0.674 1.00 0.00 C +ATOM 258 HB2 LEU C 4 5.674 -1.143 1.589 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.269 -1.200 0.734 1.00 0.00 H +ATOM 260 CG LEU C 4 5.581 -2.921 0.430 1.00 0.00 C +ATOM 261 HG LEU C 4 6.607 -2.853 -0.079 1.00 0.00 H +ATOM 262 CD1 LEU C 4 5.991 -3.512 1.697 1.00 0.00 C +ATOM 263 HD11 LEU C 4 5.299 -3.395 2.528 1.00 0.00 H +ATOM 264 HD12 LEU C 4 6.252 -4.547 1.542 1.00 0.00 H +ATOM 265 HD13 LEU C 4 6.941 -3.015 1.927 1.00 0.00 H +ATOM 266 CD2 LEU C 4 4.588 -3.829 -0.205 1.00 0.00 C +ATOM 267 HD21 LEU C 4 4.432 -3.407 -1.252 1.00 0.00 H +ATOM 268 HD22 LEU C 4 5.011 -4.807 -0.434 1.00 0.00 H +ATOM 269 HD23 LEU C 4 3.649 -4.047 0.297 1.00 0.00 H +ATOM 270 C LEU C 4 5.708 -0.731 -1.841 1.00 0.00 C +ATOM 271 O LEU C 4 6.189 -1.754 -2.357 1.00 0.00 O +ATOM 272 N LEU C 5 4.810 -0.007 -2.538 1.00 0.00 N +ATOM 273 H LEU C 5 4.689 1.024 -2.291 1.00 0.00 H +ATOM 274 CA LEU C 5 4.534 -0.151 -3.997 1.00 0.00 C +ATOM 275 HA LEU C 5 3.684 0.582 -4.024 1.00 0.00 H +ATOM 276 CB LEU C 5 5.795 0.289 -4.747 1.00 0.00 C +ATOM 277 HB2 LEU C 5 6.483 -0.533 -4.769 1.00 0.00 H +ATOM 278 HB3 LEU C 5 5.761 0.296 -5.906 1.00 0.00 H +ATOM 279 CG LEU C 5 6.606 1.601 -4.281 1.00 0.00 C +ATOM 280 HG LEU C 5 6.690 1.453 -3.177 1.00 0.00 H +ATOM 281 CD1 LEU C 5 7.977 1.549 -5.037 1.00 0.00 C +ATOM 282 HD11 LEU C 5 7.619 1.643 -6.050 1.00 0.00 H +ATOM 283 HD12 LEU C 5 8.636 2.282 -4.570 1.00 0.00 H +ATOM 284 HD13 LEU C 5 8.807 0.609 -4.963 1.00 0.00 H +ATOM 285 CD2 LEU C 5 5.849 2.714 -4.747 1.00 0.00 C +ATOM 286 HD21 LEU C 5 4.796 2.548 -5.116 1.00 0.00 H +ATOM 287 HD22 LEU C 5 5.705 3.397 -3.923 1.00 0.00 H +ATOM 288 HD23 LEU C 5 6.265 3.390 -5.469 1.00 0.00 H +ATOM 289 C LEU C 5 3.815 -1.449 -4.552 1.00 0.00 C +ATOM 290 O LEU C 5 2.758 -1.675 -4.003 1.00 0.00 O +ATOM 291 OXT LEU C 5 4.125 -1.867 -5.650 1.00 0.00 O +TER 292 LEU C 5 +ENDMDL +MODEL 2 +ATOM 1 N HIS A 1 -2.714 1.517 1.452 1.00 0.00 N +ATOM 2 H HIS A 1 -2.434 1.405 0.458 1.00 0.00 H +ATOM 3 H2 HIS A 1 -2.369 0.786 2.043 1.00 0.00 H +ATOM 4 H3 HIS A 1 -2.309 2.348 1.825 1.00 0.00 H +ATOM 5 CA HIS A 1 -4.231 1.626 1.386 1.00 0.00 C +ATOM 6 HA HIS A 1 -4.412 2.421 0.688 1.00 0.00 H +ATOM 7 CB HIS A 1 -4.761 1.891 2.827 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -5.059 0.883 3.212 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -3.996 2.154 3.477 1.00 0.00 H +ATOM 10 CG HIS A 1 -5.901 2.793 2.975 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -7.050 2.892 2.177 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -7.420 2.224 1.526 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -7.846 3.890 2.713 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -8.882 4.148 2.519 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.130 4.507 3.654 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.452 5.246 4.253 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -5.931 3.884 3.832 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -5.200 4.139 4.600 1.00 0.00 H +ATOM 19 C HIS A 1 -4.941 0.484 0.620 1.00 0.00 C +ATOM 20 O HIS A 1 -5.868 0.877 -0.053 1.00 0.00 O +ATOM 21 N HIS A 2 -4.611 -0.756 0.610 1.00 0.00 N +ATOM 22 H HIS A 2 -3.849 -1.111 1.172 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.154 -1.907 -0.259 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.453 -2.771 0.053 1.00 0.00 H +ATOM 25 CB HIS A 2 -6.565 -2.207 -0.038 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.879 -2.005 1.038 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -7.081 -1.377 -0.506 1.00 0.00 H +ATOM 28 CG HIS A 2 -7.038 -3.581 -0.611 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -8.320 -4.005 -0.698 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -9.112 -3.604 -0.281 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -8.368 -5.264 -1.228 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -9.222 -5.922 -1.538 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -7.143 -5.630 -1.488 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -6.854 -6.516 -1.922 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -6.254 -4.612 -1.066 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -5.185 -4.542 -1.144 1.00 0.00 H +ATOM 37 C HIS A 2 -4.887 -1.763 -1.756 1.00 0.00 C +ATOM 38 O HIS A 2 -4.300 -2.678 -2.377 1.00 0.00 O +ATOM 39 N HIS A 3 -5.043 -0.539 -2.324 1.00 0.00 N +ATOM 40 H HIS A 3 -5.551 0.153 -1.802 1.00 0.00 H +ATOM 41 CA HIS A 3 -3.858 -0.117 -3.117 1.00 0.00 C +ATOM 42 HA HIS A 3 -3.757 -0.785 -4.024 1.00 0.00 H +ATOM 43 CB HIS A 3 -4.189 1.298 -3.695 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -4.984 1.821 -3.119 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.297 1.826 -3.493 1.00 0.00 H +ATOM 46 CG HIS A 3 -4.388 1.432 -5.247 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.355 1.798 -6.101 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -2.308 1.825 -5.982 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -3.906 1.837 -7.320 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -3.275 2.162 -8.151 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -5.141 1.563 -7.321 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -5.916 1.588 -8.050 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -5.512 1.385 -5.988 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -6.600 1.178 -5.674 1.00 0.00 H +ATOM 55 C HIS A 3 -2.605 -0.163 -2.188 1.00 0.00 C +ATOM 56 O HIS A 3 -2.784 0.457 -1.108 1.00 0.00 O +ATOM 57 N HIS A 4 -1.456 -0.860 -2.357 1.00 0.00 N +ATOM 58 H HIS A 4 -0.884 -0.780 -1.542 1.00 0.00 H +ATOM 59 CA HIS A 4 -0.705 -1.050 -3.622 1.00 0.00 C +ATOM 60 HA HIS A 4 0.288 -1.401 -3.406 1.00 0.00 H +ATOM 61 CB HIS A 4 -1.284 -2.217 -4.507 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -1.555 -3.079 -3.946 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -2.168 -1.981 -4.944 1.00 0.00 H +ATOM 64 CG HIS A 4 -0.305 -2.704 -5.537 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -0.163 -2.199 -6.794 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -0.664 -1.502 -7.245 1.00 0.00 H +ATOM 67 CE1 HIS A 4 1.051 -2.557 -7.294 1.00 0.00 C +ATOM 68 HE1 HIS A 4 1.383 -2.189 -8.247 1.00 0.00 H +ATOM 69 NE2 HIS A 4 1.718 -3.058 -6.288 1.00 0.00 N +ATOM 70 HE2 HIS A 4 2.746 -2.812 -6.070 1.00 0.00 H +ATOM 71 CD2 HIS A 4 0.849 -3.202 -5.205 1.00 0.00 C +ATOM 72 HD2 HIS A 4 1.285 -3.366 -4.255 1.00 0.00 H +ATOM 73 C HIS A 4 -0.433 0.292 -4.306 1.00 0.00 C +ATOM 74 O HIS A 4 -1.307 1.128 -4.273 1.00 0.00 O +ATOM 75 N HIS A 5 0.663 0.521 -5.056 1.00 0.00 N +ATOM 76 H HIS A 5 1.456 -0.208 -5.021 1.00 0.00 H +ATOM 77 CA HIS A 5 0.747 1.510 -6.172 1.00 0.00 C +ATOM 78 HA HIS A 5 0.753 2.434 -5.628 1.00 0.00 H +ATOM 79 CB HIS A 5 2.083 1.397 -6.895 1.00 0.00 C +ATOM 80 HB2 HIS A 5 2.827 1.346 -6.142 1.00 0.00 H +ATOM 81 HB3 HIS A 5 2.110 0.438 -7.389 1.00 0.00 H +ATOM 82 CG HIS A 5 2.355 2.542 -7.885 1.00 0.00 C +ATOM 83 ND1 HIS A 5 1.459 3.160 -8.718 1.00 0.00 N +ATOM 84 HD1 HIS A 5 0.363 3.058 -8.701 1.00 0.00 H +ATOM 85 CE1 HIS A 5 2.129 4.047 -9.499 1.00 0.00 C +ATOM 86 HE1 HIS A 5 1.766 4.647 -10.332 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.436 3.999 -9.079 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.190 4.472 -9.557 1.00 0.00 H +ATOM 89 CD2 HIS A 5 3.622 3.070 -8.094 1.00 0.00 C +ATOM 90 HD2 HIS A 5 4.585 2.839 -7.655 1.00 0.00 H +ATOM 91 C HIS A 5 -0.382 1.393 -7.250 1.00 0.00 C +ATOM 92 O HIS A 5 -0.914 2.515 -7.503 1.00 0.00 O +ATOM 93 OXT HIS A 5 -0.765 0.263 -7.578 1.00 0.00 O +TER 94 HIS A 5 +ATOM 95 N ILE B 1 2.620 -4.104 4.933 1.00 0.00 N +ATOM 96 H ILE B 1 3.114 -3.226 4.764 1.00 0.00 H +ATOM 97 H2 ILE B 1 3.254 -4.616 5.673 1.00 0.00 H +ATOM 98 H3 ILE B 1 1.709 -3.868 5.359 1.00 0.00 H +ATOM 99 CA ILE B 1 2.456 -4.836 3.633 1.00 0.00 C +ATOM 100 HA ILE B 1 3.397 -4.785 3.079 1.00 0.00 H +ATOM 101 CB ILE B 1 2.243 -6.375 3.932 1.00 0.00 C +ATOM 102 HB ILE B 1 3.193 -6.643 4.360 1.00 0.00 H +ATOM 103 CG2 ILE B 1 1.184 -6.499 5.003 1.00 0.00 C +ATOM 104 HG21 ILE B 1 0.241 -6.065 4.755 1.00 0.00 H +ATOM 105 HG22 ILE B 1 0.978 -7.548 5.061 1.00 0.00 H +ATOM 106 HG23 ILE B 1 1.539 -6.186 5.920 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.968 -7.201 2.651 1.00 0.00 C +ATOM 108 HG12 ILE B 1 1.073 -6.955 2.249 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.881 -8.278 2.927 1.00 0.00 H +ATOM 110 CD1 ILE B 1 3.104 -7.158 1.621 1.00 0.00 C +ATOM 111 HD11 ILE B 1 4.062 -7.297 2.028 1.00 0.00 H +ATOM 112 HD12 ILE B 1 2.888 -7.977 0.955 1.00 0.00 H +ATOM 113 HD13 ILE B 1 3.171 -6.252 0.942 1.00 0.00 H +ATOM 114 C ILE B 1 1.423 -3.982 2.928 1.00 0.00 C +ATOM 115 O ILE B 1 1.626 -2.776 2.850 1.00 0.00 O +ATOM 116 N ILE B 2 0.399 -4.532 2.284 1.00 0.00 N +ATOM 117 H ILE B 2 0.203 -5.526 2.282 1.00 0.00 H +ATOM 118 CA ILE B 2 -0.465 -3.786 1.380 1.00 0.00 C +ATOM 119 HA ILE B 2 0.099 -3.091 0.788 1.00 0.00 H +ATOM 120 CB ILE B 2 -1.146 -4.743 0.439 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.312 -5.459 0.167 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.276 -5.484 1.233 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -3.190 -4.849 1.223 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.479 -6.490 0.870 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -1.929 -5.573 2.235 1.00 0.00 H +ATOM 126 CG1 ILE B 2 -1.480 -4.077 -0.882 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -2.243 -3.291 -0.766 1.00 0.00 H +ATOM 128 HG13 ILE B 2 -0.599 -3.682 -1.281 1.00 0.00 H +ATOM 129 CD1 ILE B 2 -1.936 -5.191 -1.885 1.00 0.00 C +ATOM 130 HD11 ILE B 2 -2.235 -4.873 -2.927 1.00 0.00 H +ATOM 131 HD12 ILE B 2 -1.076 -5.871 -1.835 1.00 0.00 H +ATOM 132 HD13 ILE B 2 -2.710 -5.850 -1.517 1.00 0.00 H +ATOM 133 C ILE B 2 -1.439 -2.836 2.158 1.00 0.00 C +ATOM 134 O ILE B 2 -2.182 -2.029 1.572 1.00 0.00 O +ATOM 135 N ILE B 3 -1.449 -3.008 3.395 1.00 0.00 N +ATOM 136 H ILE B 3 -0.964 -3.734 3.830 1.00 0.00 H +ATOM 137 CA ILE B 3 -1.711 -1.917 4.404 1.00 0.00 C +ATOM 138 HA ILE B 3 -1.773 -1.000 3.873 1.00 0.00 H +ATOM 139 CB ILE B 3 -3.067 -2.199 5.198 1.00 0.00 C +ATOM 140 HB ILE B 3 -3.047 -3.132 5.710 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -3.154 -1.154 6.339 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -2.710 -0.171 6.161 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -4.172 -1.048 6.624 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -2.600 -1.507 7.162 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -4.302 -2.158 4.270 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -5.162 -1.879 4.825 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -3.951 -1.366 3.559 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -4.438 -3.406 3.531 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -5.487 -3.686 3.464 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -4.164 -3.348 2.476 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -3.919 -4.234 4.039 1.00 0.00 H +ATOM 152 C ILE B 3 -0.429 -1.853 5.169 1.00 0.00 C +ATOM 153 O ILE B 3 0.158 -2.901 5.409 1.00 0.00 O +ATOM 154 N ILE B 4 -0.018 -0.731 5.835 1.00 0.00 N +ATOM 155 H ILE B 4 0.390 -0.919 6.732 1.00 0.00 H +ATOM 156 CA ILE B 4 0.502 0.592 5.322 1.00 0.00 C +ATOM 157 HA ILE B 4 0.672 1.088 6.192 1.00 0.00 H +ATOM 158 CB ILE B 4 1.835 0.352 4.615 1.00 0.00 C +ATOM 159 HB ILE B 4 1.606 -0.262 3.667 1.00 0.00 H +ATOM 160 CG2 ILE B 4 2.472 1.678 4.053 1.00 0.00 C +ATOM 161 HG21 ILE B 4 2.755 2.271 4.928 1.00 0.00 H +ATOM 162 HG22 ILE B 4 3.296 1.470 3.473 1.00 0.00 H +ATOM 163 HG23 ILE B 4 1.647 2.188 3.433 1.00 0.00 H +ATOM 164 CG1 ILE B 4 2.903 -0.339 5.486 1.00 0.00 C +ATOM 165 HG12 ILE B 4 3.225 0.381 6.250 1.00 0.00 H +ATOM 166 HG13 ILE B 4 2.521 -1.217 5.955 1.00 0.00 H +ATOM 167 CD1 ILE B 4 4.147 -0.671 4.673 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.643 0.186 4.310 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.921 -1.049 5.388 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.986 -1.377 3.828 1.00 0.00 H +ATOM 171 C ILE B 4 -0.516 1.566 4.571 1.00 0.00 C +ATOM 172 O ILE B 4 -1.422 1.118 3.825 1.00 0.00 O +ATOM 173 N ILE B 5 -0.497 2.826 4.941 1.00 0.00 N +ATOM 174 H ILE B 5 0.232 3.195 5.542 1.00 0.00 H +ATOM 175 CA ILE B 5 -1.245 3.954 4.350 1.00 0.00 C +ATOM 176 HA ILE B 5 -2.263 3.746 4.485 1.00 0.00 H +ATOM 177 CB ILE B 5 -0.908 5.338 5.017 1.00 0.00 C +ATOM 178 HB ILE B 5 -1.190 5.180 6.078 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.582 5.507 4.919 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.066 4.756 5.480 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.770 5.292 3.868 1.00 0.00 H +ATOM 182 HG23 ILE B 5 0.965 6.507 5.168 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.749 6.644 4.611 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -1.383 7.357 5.337 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.500 6.900 3.578 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -3.264 6.417 4.638 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -3.715 6.224 5.604 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -3.796 7.312 4.382 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.548 5.565 3.925 1.00 0.00 H +ATOM 190 C ILE B 5 -1.304 4.084 2.823 1.00 0.00 C +ATOM 191 O ILE B 5 -0.183 4.011 2.222 1.00 0.00 O +ATOM 192 OXT ILE B 5 -2.362 4.070 2.236 1.00 0.00 O +TER 193 ILE B 5 +ATOM 194 N LEU C 1 -0.432 6.033 0.295 1.00 0.00 N +ATOM 195 H LEU C 1 0.536 6.066 0.216 1.00 0.00 H +ATOM 196 H2 LEU C 1 -0.505 5.258 1.063 1.00 0.00 H +ATOM 197 H3 LEU C 1 -0.919 6.869 0.581 1.00 0.00 H +ATOM 198 CA LEU C 1 -1.053 5.378 -0.880 1.00 0.00 C +ATOM 199 HA LEU C 1 -2.139 5.380 -0.814 1.00 0.00 H +ATOM 200 CB LEU C 1 -0.770 6.008 -2.232 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.127 7.020 -2.170 1.00 0.00 H +ATOM 202 HB3 LEU C 1 0.240 5.849 -2.561 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.666 5.493 -3.420 1.00 0.00 C +ATOM 204 HG LEU C 1 -1.765 6.242 -4.171 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -0.986 4.258 -4.104 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -1.011 3.407 -3.489 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.591 4.004 -4.946 1.00 0.00 H +ATOM 208 HD13 LEU C 1 0.091 4.500 -4.523 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.058 5.071 -3.040 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.581 5.886 -2.711 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.497 4.567 -3.870 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -2.936 4.261 -2.310 1.00 0.00 H +ATOM 213 C LEU C 1 -0.646 3.910 -0.850 1.00 0.00 C +ATOM 214 O LEU C 1 -1.460 3.077 -0.412 1.00 0.00 O +ATOM 215 N LEU C 2 0.610 3.611 -1.233 1.00 0.00 N +ATOM 216 H LEU C 2 1.210 4.321 -1.675 1.00 0.00 H +ATOM 217 CA LEU C 2 1.409 2.741 -0.375 1.00 0.00 C +ATOM 218 HA LEU C 2 1.049 2.817 0.617 1.00 0.00 H +ATOM 219 CB LEU C 2 1.261 1.299 -0.933 1.00 0.00 C +ATOM 220 HB2 LEU C 2 0.227 1.193 -1.202 1.00 0.00 H +ATOM 221 HB3 LEU C 2 1.836 1.132 -1.834 1.00 0.00 H +ATOM 222 CG LEU C 2 1.460 0.275 0.185 1.00 0.00 C +ATOM 223 HG LEU C 2 2.375 0.511 0.693 1.00 0.00 H +ATOM 224 CD1 LEU C 2 0.301 0.243 1.257 1.00 0.00 C +ATOM 225 HD11 LEU C 2 -0.600 0.133 0.648 1.00 0.00 H +ATOM 226 HD12 LEU C 2 0.464 -0.597 1.937 1.00 0.00 H +ATOM 227 HD13 LEU C 2 0.286 1.114 1.801 1.00 0.00 H +ATOM 228 CD2 LEU C 2 1.560 -1.149 -0.416 1.00 0.00 C +ATOM 229 HD21 LEU C 2 2.361 -0.954 -1.065 1.00 0.00 H +ATOM 230 HD22 LEU C 2 2.003 -1.924 0.291 1.00 0.00 H +ATOM 231 HD23 LEU C 2 0.726 -1.395 -1.016 1.00 0.00 H +ATOM 232 C LEU C 2 2.837 3.196 -0.286 1.00 0.00 C +ATOM 233 O LEU C 2 3.370 3.631 -1.285 1.00 0.00 O +ATOM 234 N LEU C 3 3.337 3.156 0.953 1.00 0.00 N +ATOM 235 H LEU C 3 2.734 2.838 1.732 1.00 0.00 H +ATOM 236 CA LEU C 3 4.752 3.309 1.265 1.00 0.00 C +ATOM 237 HA LEU C 3 5.165 3.889 0.489 1.00 0.00 H +ATOM 238 CB LEU C 3 4.908 3.991 2.605 1.00 0.00 C +ATOM 239 HB2 LEU C 3 4.297 3.506 3.386 1.00 0.00 H +ATOM 240 HB3 LEU C 3 5.934 3.711 2.855 1.00 0.00 H +ATOM 241 CG LEU C 3 4.786 5.547 2.563 1.00 0.00 C +ATOM 242 HG LEU C 3 5.408 5.872 1.732 1.00 0.00 H +ATOM 243 CD1 LEU C 3 3.408 6.079 2.384 1.00 0.00 C +ATOM 244 HD11 LEU C 3 2.862 5.566 3.098 1.00 0.00 H +ATOM 245 HD12 LEU C 3 3.420 7.137 2.448 1.00 0.00 H +ATOM 246 HD13 LEU C 3 3.066 5.833 1.383 1.00 0.00 H +ATOM 247 CD2 LEU C 3 5.465 6.277 3.695 1.00 0.00 C +ATOM 248 HD21 LEU C 3 4.889 5.986 4.598 1.00 0.00 H +ATOM 249 HD22 LEU C 3 6.551 5.828 3.697 1.00 0.00 H +ATOM 250 HD23 LEU C 3 5.259 7.369 3.591 1.00 0.00 H +ATOM 251 C LEU C 3 5.585 1.969 1.074 1.00 0.00 C +ATOM 252 O LEU C 3 6.649 1.813 1.595 1.00 0.00 O +ATOM 253 N LEU C 4 5.034 1.001 0.346 1.00 0.00 N +ATOM 254 H LEU C 4 4.106 1.088 0.095 1.00 0.00 H +ATOM 255 CA LEU C 4 5.679 -0.273 -0.064 1.00 0.00 C +ATOM 256 HA LEU C 4 6.836 -0.063 -0.009 1.00 0.00 H +ATOM 257 CB LEU C 4 5.156 -1.305 1.033 1.00 0.00 C +ATOM 258 HB2 LEU C 4 5.513 -1.009 2.041 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.070 -1.285 0.967 1.00 0.00 H +ATOM 260 CG LEU C 4 5.695 -2.749 1.024 1.00 0.00 C +ATOM 261 HG LEU C 4 6.536 -2.890 0.412 1.00 0.00 H +ATOM 262 CD1 LEU C 4 6.005 -3.232 2.459 1.00 0.00 C +ATOM 263 HD11 LEU C 4 5.143 -2.990 3.113 1.00 0.00 H +ATOM 264 HD12 LEU C 4 6.185 -4.324 2.619 1.00 0.00 H +ATOM 265 HD13 LEU C 4 6.884 -2.618 2.915 1.00 0.00 H +ATOM 266 CD2 LEU C 4 4.605 -3.851 0.658 1.00 0.00 C +ATOM 267 HD21 LEU C 4 4.534 -3.774 -0.457 1.00 0.00 H +ATOM 268 HD22 LEU C 4 5.052 -4.806 0.892 1.00 0.00 H +ATOM 269 HD23 LEU C 4 3.641 -3.649 1.106 1.00 0.00 H +ATOM 270 C LEU C 4 5.342 -0.612 -1.509 1.00 0.00 C +ATOM 271 O LEU C 4 5.661 -1.781 -1.866 1.00 0.00 O +ATOM 272 N LEU C 5 4.870 0.307 -2.337 1.00 0.00 N +ATOM 273 H LEU C 5 4.680 1.187 -1.856 1.00 0.00 H +ATOM 274 CA LEU C 5 4.466 0.300 -3.781 1.00 0.00 C +ATOM 275 HA LEU C 5 3.927 1.206 -3.958 1.00 0.00 H +ATOM 276 CB LEU C 5 5.721 0.499 -4.607 1.00 0.00 C +ATOM 277 HB2 LEU C 5 6.330 -0.448 -4.602 1.00 0.00 H +ATOM 278 HB3 LEU C 5 5.348 0.779 -5.622 1.00 0.00 H +ATOM 279 CG LEU C 5 6.745 1.500 -4.132 1.00 0.00 C +ATOM 280 HG LEU C 5 7.337 1.107 -3.250 1.00 0.00 H +ATOM 281 CD1 LEU C 5 7.657 1.698 -5.262 1.00 0.00 C +ATOM 282 HD11 LEU C 5 7.254 2.255 -6.084 1.00 0.00 H +ATOM 283 HD12 LEU C 5 8.529 2.293 -4.837 1.00 0.00 H +ATOM 284 HD13 LEU C 5 8.034 0.686 -5.611 1.00 0.00 H +ATOM 285 CD2 LEU C 5 6.151 2.871 -3.769 1.00 0.00 C +ATOM 286 HD21 LEU C 5 6.230 3.012 -2.664 1.00 0.00 H +ATOM 287 HD22 LEU C 5 6.799 3.774 -4.191 1.00 0.00 H +ATOM 288 HD23 LEU C 5 5.108 2.874 -4.000 1.00 0.00 H +ATOM 289 C LEU C 5 3.510 -0.807 -4.241 1.00 0.00 C +ATOM 290 O LEU C 5 2.445 -1.005 -3.700 1.00 0.00 O +ATOM 291 OXT LEU C 5 3.846 -1.437 -5.320 1.00 0.00 O +TER 292 LEU C 5 +ENDMDL +MODEL 3 +ATOM 1 N HIS A 1 -2.808 1.434 1.450 1.00 0.00 N +ATOM 2 H HIS A 1 -2.461 1.246 0.503 1.00 0.00 H +ATOM 3 H2 HIS A 1 -2.437 0.785 2.148 1.00 0.00 H +ATOM 4 H3 HIS A 1 -2.340 2.301 1.785 1.00 0.00 H +ATOM 5 CA HIS A 1 -4.184 1.771 1.481 1.00 0.00 C +ATOM 6 HA HIS A 1 -4.209 2.786 1.046 1.00 0.00 H +ATOM 7 CB HIS A 1 -4.600 1.855 2.910 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -4.818 0.834 3.181 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -3.862 2.296 3.535 1.00 0.00 H +ATOM 10 CG HIS A 1 -5.821 2.903 3.062 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -6.725 3.343 2.095 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -6.944 2.944 1.150 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -7.638 4.245 2.622 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -8.429 4.667 2.041 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.277 4.483 3.903 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.775 5.102 4.586 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -6.245 3.591 4.213 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -5.744 3.554 5.189 1.00 0.00 H +ATOM 19 C HIS A 1 -4.986 0.703 0.671 1.00 0.00 C +ATOM 20 O HIS A 1 -5.915 1.138 0.019 1.00 0.00 O +ATOM 21 N HIS A 2 -4.748 -0.636 0.808 1.00 0.00 N +ATOM 22 H HIS A 2 -3.954 -0.977 1.361 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.263 -1.699 -0.040 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.873 -2.630 0.371 1.00 0.00 H +ATOM 25 CB HIS A 2 -6.741 -1.889 0.092 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.952 -1.834 1.155 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -7.265 -1.020 -0.447 1.00 0.00 H +ATOM 28 CG HIS A 2 -7.315 -3.227 -0.449 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -8.648 -3.488 -0.654 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -9.382 -2.851 -0.396 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -8.830 -4.765 -1.092 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -9.844 -5.273 -1.257 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -7.623 -5.367 -1.113 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -7.551 -6.340 -1.416 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -6.668 -4.410 -0.665 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -5.633 -4.616 -0.489 1.00 0.00 H +ATOM 37 C HIS A 2 -4.870 -1.599 -1.501 1.00 0.00 C +ATOM 38 O HIS A 2 -4.347 -2.587 -2.008 1.00 0.00 O +ATOM 39 N HIS A 3 -4.923 -0.459 -2.210 1.00 0.00 N +ATOM 40 H HIS A 3 -5.400 0.339 -1.753 1.00 0.00 H +ATOM 41 CA HIS A 3 -3.925 -0.147 -3.184 1.00 0.00 C +ATOM 42 HA HIS A 3 -3.880 -0.896 -3.964 1.00 0.00 H +ATOM 43 CB HIS A 3 -4.301 1.229 -3.894 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -5.236 1.571 -3.460 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.556 2.043 -3.739 1.00 0.00 H +ATOM 46 CG HIS A 3 -4.429 1.142 -5.373 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.362 1.337 -6.234 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -2.392 1.540 -5.982 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -3.762 1.135 -7.507 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -3.127 1.329 -8.386 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -5.015 0.658 -7.509 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -5.605 0.500 -8.343 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -5.475 0.801 -6.198 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -6.556 0.777 -5.920 1.00 0.00 H +ATOM 55 C HIS A 3 -2.668 -0.129 -2.297 1.00 0.00 C +ATOM 56 O HIS A 3 -2.765 0.495 -1.250 1.00 0.00 O +ATOM 57 N HIS A 4 -1.574 -0.879 -2.567 1.00 0.00 N +ATOM 58 H HIS A 4 -1.081 -1.073 -1.777 1.00 0.00 H +ATOM 59 CA HIS A 4 -0.766 -1.073 -3.741 1.00 0.00 C +ATOM 60 HA HIS A 4 0.165 -1.503 -3.386 1.00 0.00 H +ATOM 61 CB HIS A 4 -1.310 -2.108 -4.732 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -1.615 -2.949 -4.239 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -2.127 -1.665 -5.369 1.00 0.00 H +ATOM 64 CG HIS A 4 -0.260 -2.655 -5.718 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -0.058 -2.290 -7.029 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -0.610 -1.543 -7.545 1.00 0.00 H +ATOM 67 CE1 HIS A 4 1.270 -2.589 -7.374 1.00 0.00 C +ATOM 68 HE1 HIS A 4 1.814 -2.266 -8.273 1.00 0.00 H +ATOM 69 NE2 HIS A 4 1.878 -3.139 -6.282 1.00 0.00 N +ATOM 70 HE2 HIS A 4 2.948 -3.063 -6.050 1.00 0.00 H +ATOM 71 CD2 HIS A 4 0.887 -3.205 -5.265 1.00 0.00 C +ATOM 72 HD2 HIS A 4 1.080 -3.383 -4.282 1.00 0.00 H +ATOM 73 C HIS A 4 -0.460 0.252 -4.432 1.00 0.00 C +ATOM 74 O HIS A 4 -1.311 1.165 -4.420 1.00 0.00 O +ATOM 75 N HIS A 5 0.681 0.444 -5.157 1.00 0.00 N +ATOM 76 H HIS A 5 1.424 -0.298 -5.078 1.00 0.00 H +ATOM 77 CA HIS A 5 0.748 1.360 -6.301 1.00 0.00 C +ATOM 78 HA HIS A 5 0.739 2.393 -5.884 1.00 0.00 H +ATOM 79 CB HIS A 5 2.130 1.263 -7.031 1.00 0.00 C +ATOM 80 HB2 HIS A 5 2.980 1.223 -6.371 1.00 0.00 H +ATOM 81 HB3 HIS A 5 2.267 0.318 -7.617 1.00 0.00 H +ATOM 82 CG HIS A 5 2.471 2.447 -7.899 1.00 0.00 C +ATOM 83 ND1 HIS A 5 1.585 3.152 -8.710 1.00 0.00 N +ATOM 84 HD1 HIS A 5 0.581 2.919 -8.779 1.00 0.00 H +ATOM 85 CE1 HIS A 5 2.176 4.284 -9.183 1.00 0.00 C +ATOM 86 HE1 HIS A 5 1.883 5.045 -9.897 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.400 4.329 -8.653 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.115 5.039 -8.759 1.00 0.00 H +ATOM 89 CD2 HIS A 5 3.600 3.254 -7.853 1.00 0.00 C +ATOM 90 HD2 HIS A 5 4.423 2.960 -7.181 1.00 0.00 H +ATOM 91 C HIS A 5 -0.432 1.229 -7.277 1.00 0.00 C +ATOM 92 O HIS A 5 -0.858 2.194 -7.937 1.00 0.00 O +ATOM 93 OXT HIS A 5 -0.912 0.135 -7.448 1.00 0.00 O +TER 94 HIS A 5 +ATOM 95 N ILE B 1 2.346 -3.988 5.330 1.00 0.00 N +ATOM 96 H ILE B 1 2.773 -3.054 5.332 1.00 0.00 H +ATOM 97 H2 ILE B 1 2.868 -4.489 6.019 1.00 0.00 H +ATOM 98 H3 ILE B 1 1.386 -3.667 5.620 1.00 0.00 H +ATOM 99 CA ILE B 1 2.136 -4.658 4.030 1.00 0.00 C +ATOM 100 HA ILE B 1 3.113 -4.646 3.503 1.00 0.00 H +ATOM 101 CB ILE B 1 1.802 -6.111 4.330 1.00 0.00 C +ATOM 102 HB ILE B 1 2.530 -6.489 5.036 1.00 0.00 H +ATOM 103 CG2 ILE B 1 0.446 -6.218 5.065 1.00 0.00 C +ATOM 104 HG21 ILE B 1 -0.452 -6.014 4.420 1.00 0.00 H +ATOM 105 HG22 ILE B 1 0.424 -7.208 5.560 1.00 0.00 H +ATOM 106 HG23 ILE B 1 0.321 -5.510 5.863 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.829 -7.040 3.132 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.946 -6.989 2.541 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.902 -8.028 3.476 1.00 0.00 H +ATOM 110 CD1 ILE B 1 3.032 -6.848 2.166 1.00 0.00 C +ATOM 111 HD11 ILE B 1 3.948 -7.018 2.700 1.00 0.00 H +ATOM 112 HD12 ILE B 1 3.045 -7.637 1.367 1.00 0.00 H +ATOM 113 HD13 ILE B 1 2.958 -5.816 1.722 1.00 0.00 H +ATOM 114 C ILE B 1 1.233 -3.824 3.192 1.00 0.00 C +ATOM 115 O ILE B 1 1.396 -2.609 3.144 1.00 0.00 O +ATOM 116 N ILE B 2 0.292 -4.381 2.422 1.00 0.00 N +ATOM 117 H ILE B 2 0.145 -5.371 2.584 1.00 0.00 H +ATOM 118 CA ILE B 2 -0.629 -3.678 1.523 1.00 0.00 C +ATOM 119 HA ILE B 2 -0.039 -2.986 0.959 1.00 0.00 H +ATOM 120 CB ILE B 2 -1.197 -4.653 0.524 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.455 -5.500 0.452 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.464 -5.388 1.082 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -3.323 -4.792 1.176 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.763 -6.120 0.316 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.307 -5.871 2.063 1.00 0.00 H +ATOM 126 CG1 ILE B 2 -1.428 -4.093 -0.931 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -2.194 -3.384 -0.987 1.00 0.00 H +ATOM 128 HG13 ILE B 2 -0.496 -3.588 -1.308 1.00 0.00 H +ATOM 129 CD1 ILE B 2 -1.615 -5.218 -1.901 1.00 0.00 C +ATOM 130 HD11 ILE B 2 -1.803 -4.776 -2.882 1.00 0.00 H +ATOM 131 HD12 ILE B 2 -0.770 -5.822 -1.933 1.00 0.00 H +ATOM 132 HD13 ILE B 2 -2.621 -5.627 -1.806 1.00 0.00 H +ATOM 133 C ILE B 2 -1.689 -2.828 2.221 1.00 0.00 C +ATOM 134 O ILE B 2 -2.271 -1.970 1.660 1.00 0.00 O +ATOM 135 N ILE B 3 -1.654 -2.985 3.517 1.00 0.00 N +ATOM 136 H ILE B 3 -1.123 -3.734 3.922 1.00 0.00 H +ATOM 137 CA ILE B 3 -1.934 -1.845 4.467 1.00 0.00 C +ATOM 138 HA ILE B 3 -1.941 -0.908 3.873 1.00 0.00 H +ATOM 139 CB ILE B 3 -3.326 -1.930 5.181 1.00 0.00 C +ATOM 140 HB ILE B 3 -3.359 -2.822 5.794 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -3.573 -0.686 6.092 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.679 0.158 5.405 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -4.496 -0.670 6.742 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -2.739 -0.630 6.803 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -4.525 -1.763 4.208 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -5.408 -1.287 4.748 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -4.125 -1.121 3.405 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -4.940 -3.186 3.600 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -5.635 -2.995 2.799 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -4.148 -3.826 3.240 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -5.458 -3.776 4.390 1.00 0.00 H +ATOM 152 C ILE B 3 -0.796 -1.784 5.513 1.00 0.00 C +ATOM 153 O ILE B 3 -0.320 -2.853 5.867 1.00 0.00 O +ATOM 154 N ILE B 4 -0.278 -0.603 6.035 1.00 0.00 N +ATOM 155 H ILE B 4 0.261 -0.765 6.885 1.00 0.00 H +ATOM 156 CA ILE B 4 0.231 0.737 5.526 1.00 0.00 C +ATOM 157 HA ILE B 4 0.631 1.288 6.418 1.00 0.00 H +ATOM 158 CB ILE B 4 1.491 0.530 4.611 1.00 0.00 C +ATOM 159 HB ILE B 4 1.040 -0.088 3.792 1.00 0.00 H +ATOM 160 CG2 ILE B 4 1.964 1.832 3.974 1.00 0.00 C +ATOM 161 HG21 ILE B 4 2.248 2.495 4.799 1.00 0.00 H +ATOM 162 HG22 ILE B 4 2.802 1.703 3.327 1.00 0.00 H +ATOM 163 HG23 ILE B 4 1.152 2.270 3.422 1.00 0.00 H +ATOM 164 CG1 ILE B 4 2.647 -0.405 5.124 1.00 0.00 C +ATOM 165 HG12 ILE B 4 2.996 -0.082 6.103 1.00 0.00 H +ATOM 166 HG13 ILE B 4 2.163 -1.384 5.245 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.838 -0.593 4.114 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.431 0.338 4.120 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.419 -1.443 4.409 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.403 -0.888 3.148 1.00 0.00 H +ATOM 171 C ILE B 4 -0.793 1.686 4.862 1.00 0.00 C +ATOM 172 O ILE B 4 -1.713 1.289 4.143 1.00 0.00 O +ATOM 173 N ILE B 5 -0.756 2.947 5.232 1.00 0.00 N +ATOM 174 H ILE B 5 0.066 3.172 5.812 1.00 0.00 H +ATOM 175 CA ILE B 5 -1.558 3.949 4.576 1.00 0.00 C +ATOM 176 HA ILE B 5 -2.611 3.646 4.734 1.00 0.00 H +ATOM 177 CB ILE B 5 -1.282 5.323 5.209 1.00 0.00 C +ATOM 178 HB ILE B 5 -1.561 5.208 6.263 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.262 5.608 5.472 1.00 0.00 C +ATOM 180 HG21 ILE B 5 0.618 5.030 6.288 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.832 5.266 4.618 1.00 0.00 H +ATOM 182 HG23 ILE B 5 0.512 6.722 5.597 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -2.157 6.429 4.589 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -1.903 7.403 5.069 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.977 6.498 3.549 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -3.643 6.082 4.780 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -3.839 5.833 5.864 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -4.141 6.916 4.370 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.847 5.172 4.172 1.00 0.00 H +ATOM 190 C ILE B 5 -1.381 4.035 3.090 1.00 0.00 C +ATOM 191 O ILE B 5 -0.300 4.058 2.510 1.00 0.00 O +ATOM 192 OXT ILE B 5 -2.409 4.086 2.357 1.00 0.00 O +TER 193 ILE B 5 +ATOM 194 N LEU C 1 -0.644 5.916 0.693 1.00 0.00 N +ATOM 195 H LEU C 1 0.365 5.972 0.837 1.00 0.00 H +ATOM 196 H2 LEU C 1 -0.994 5.286 1.426 1.00 0.00 H +ATOM 197 H3 LEU C 1 -0.870 6.864 0.823 1.00 0.00 H +ATOM 198 CA LEU C 1 -1.177 5.359 -0.536 1.00 0.00 C +ATOM 199 HA LEU C 1 -2.235 5.421 -0.474 1.00 0.00 H +ATOM 200 CB LEU C 1 -0.797 6.133 -1.812 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.049 7.193 -1.685 1.00 0.00 H +ATOM 202 HB3 LEU C 1 0.301 6.158 -1.843 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.161 5.425 -3.154 1.00 0.00 C +ATOM 204 HG LEU C 1 -1.034 6.240 -3.880 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -0.242 4.389 -3.750 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -0.486 3.394 -3.328 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -0.523 4.315 -4.767 1.00 0.00 H +ATOM 208 HD13 LEU C 1 0.871 4.631 -3.663 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -2.588 5.025 -3.205 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.132 5.736 -2.619 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -2.981 4.970 -4.209 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -2.798 4.013 -2.845 1.00 0.00 H +ATOM 213 C LEU C 1 -0.819 3.855 -0.607 1.00 0.00 C +ATOM 214 O LEU C 1 -1.686 2.948 -0.510 1.00 0.00 O +ATOM 215 N LEU C 2 0.504 3.658 -0.758 1.00 0.00 N +ATOM 216 H LEU C 2 1.061 4.385 -1.110 1.00 0.00 H +ATOM 217 CA LEU C 2 1.197 2.609 -0.131 1.00 0.00 C +ATOM 218 HA LEU C 2 0.903 2.539 0.930 1.00 0.00 H +ATOM 219 CB LEU C 2 0.970 1.304 -0.889 1.00 0.00 C +ATOM 220 HB2 LEU C 2 -0.049 1.244 -1.212 1.00 0.00 H +ATOM 221 HB3 LEU C 2 1.610 1.229 -1.804 1.00 0.00 H +ATOM 222 CG LEU C 2 1.259 0.198 0.158 1.00 0.00 C +ATOM 223 HG LEU C 2 2.079 0.426 0.843 1.00 0.00 H +ATOM 224 CD1 LEU C 2 -0.019 -0.133 0.918 1.00 0.00 C +ATOM 225 HD11 LEU C 2 -0.808 -0.627 0.308 1.00 0.00 H +ATOM 226 HD12 LEU C 2 0.165 -0.773 1.780 1.00 0.00 H +ATOM 227 HD13 LEU C 2 -0.488 0.679 1.403 1.00 0.00 H +ATOM 228 CD2 LEU C 2 1.512 -1.089 -0.592 1.00 0.00 C +ATOM 229 HD21 LEU C 2 2.367 -0.961 -1.237 1.00 0.00 H +ATOM 230 HD22 LEU C 2 1.959 -1.885 0.019 1.00 0.00 H +ATOM 231 HD23 LEU C 2 0.688 -1.462 -1.131 1.00 0.00 H +ATOM 232 C LEU C 2 2.667 2.890 -0.123 1.00 0.00 C +ATOM 233 O LEU C 2 3.325 3.028 -1.125 1.00 0.00 O +ATOM 234 N LEU C 3 3.239 2.979 1.072 1.00 0.00 N +ATOM 235 H LEU C 3 2.682 2.959 1.900 1.00 0.00 H +ATOM 236 CA LEU C 3 4.678 3.002 1.241 1.00 0.00 C +ATOM 237 HA LEU C 3 5.091 3.523 0.388 1.00 0.00 H +ATOM 238 CB LEU C 3 5.034 3.775 2.545 1.00 0.00 C +ATOM 239 HB2 LEU C 3 4.543 3.175 3.302 1.00 0.00 H +ATOM 240 HB3 LEU C 3 6.071 3.573 2.886 1.00 0.00 H +ATOM 241 CG LEU C 3 4.535 5.200 2.666 1.00 0.00 C +ATOM 242 HG LEU C 3 3.947 5.428 1.744 1.00 0.00 H +ATOM 243 CD1 LEU C 3 3.600 5.375 3.898 1.00 0.00 C +ATOM 244 HD11 LEU C 3 4.209 5.147 4.780 1.00 0.00 H +ATOM 245 HD12 LEU C 3 3.225 6.347 3.998 1.00 0.00 H +ATOM 246 HD13 LEU C 3 2.736 4.739 3.726 1.00 0.00 H +ATOM 247 CD2 LEU C 3 5.571 6.328 2.812 1.00 0.00 C +ATOM 248 HD21 LEU C 3 6.306 6.017 3.582 1.00 0.00 H +ATOM 249 HD22 LEU C 3 6.061 6.498 1.854 1.00 0.00 H +ATOM 250 HD23 LEU C 3 5.096 7.245 3.063 1.00 0.00 H +ATOM 251 C LEU C 3 5.242 1.564 1.178 1.00 0.00 C +ATOM 252 O LEU C 3 5.952 1.069 2.109 1.00 0.00 O +ATOM 253 N LEU C 4 4.935 0.837 0.122 1.00 0.00 N +ATOM 254 H LEU C 4 4.368 1.317 -0.551 1.00 0.00 H +ATOM 255 CA LEU C 4 5.636 -0.392 -0.443 1.00 0.00 C +ATOM 256 HA LEU C 4 6.763 -0.311 -0.343 1.00 0.00 H +ATOM 257 CB LEU C 4 5.247 -1.579 0.503 1.00 0.00 C +ATOM 258 HB2 LEU C 4 5.413 -1.228 1.516 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.188 -1.632 0.337 1.00 0.00 H +ATOM 260 CG LEU C 4 5.936 -2.961 0.382 1.00 0.00 C +ATOM 261 HG LEU C 4 5.546 -3.543 -0.460 1.00 0.00 H +ATOM 262 CD1 LEU C 4 7.485 -2.807 0.331 1.00 0.00 C +ATOM 263 HD11 LEU C 4 7.899 -2.351 1.242 1.00 0.00 H +ATOM 264 HD12 LEU C 4 7.963 -3.788 0.334 1.00 0.00 H +ATOM 265 HD13 LEU C 4 7.762 -2.102 -0.515 1.00 0.00 H +ATOM 266 CD2 LEU C 4 5.705 -3.721 1.715 1.00 0.00 C +ATOM 267 HD21 LEU C 4 4.637 -4.092 1.625 1.00 0.00 H +ATOM 268 HD22 LEU C 4 6.496 -4.579 1.806 1.00 0.00 H +ATOM 269 HD23 LEU C 4 5.908 -3.140 2.586 1.00 0.00 H +ATOM 270 C LEU C 4 5.346 -0.715 -1.882 1.00 0.00 C +ATOM 271 O LEU C 4 5.605 -1.862 -2.351 1.00 0.00 O +ATOM 272 N LEU C 5 4.701 0.275 -2.559 1.00 0.00 N +ATOM 273 H LEU C 5 4.540 1.147 -2.066 1.00 0.00 H +ATOM 274 CA LEU C 5 4.448 0.328 -4.038 1.00 0.00 C +ATOM 275 HA LEU C 5 3.945 1.265 -4.195 1.00 0.00 H +ATOM 276 CB LEU C 5 5.790 0.360 -4.737 1.00 0.00 C +ATOM 277 HB2 LEU C 5 6.337 -0.591 -4.737 1.00 0.00 H +ATOM 278 HB3 LEU C 5 5.566 0.645 -5.747 1.00 0.00 H +ATOM 279 CG LEU C 5 6.747 1.508 -4.382 1.00 0.00 C +ATOM 280 HG LEU C 5 7.193 1.345 -3.394 1.00 0.00 H +ATOM 281 CD1 LEU C 5 7.863 1.546 -5.433 1.00 0.00 C +ATOM 282 HD11 LEU C 5 7.518 1.855 -6.387 1.00 0.00 H +ATOM 283 HD12 LEU C 5 8.583 2.252 -5.166 1.00 0.00 H +ATOM 284 HD13 LEU C 5 8.224 0.510 -5.585 1.00 0.00 H +ATOM 285 CD2 LEU C 5 6.079 2.907 -4.340 1.00 0.00 C +ATOM 286 HD21 LEU C 5 5.309 2.911 -3.558 1.00 0.00 H +ATOM 287 HD22 LEU C 5 6.824 3.734 -4.125 1.00 0.00 H +ATOM 288 HD23 LEU C 5 5.694 3.078 -5.313 1.00 0.00 H +ATOM 289 C LEU C 5 3.558 -0.822 -4.574 1.00 0.00 C +ATOM 290 O LEU C 5 2.555 -1.152 -3.951 1.00 0.00 O +ATOM 291 OXT LEU C 5 3.856 -1.160 -5.768 1.00 0.00 O +TER 292 LEU C 5 +ENDMDL +MODEL 4 +ATOM 1 N HIS A 1 -2.778 1.549 1.650 1.00 0.00 N +ATOM 2 H HIS A 1 -2.320 1.426 0.739 1.00 0.00 H +ATOM 3 H2 HIS A 1 -2.474 0.783 2.264 1.00 0.00 H +ATOM 4 H3 HIS A 1 -2.353 2.421 1.939 1.00 0.00 H +ATOM 5 CA HIS A 1 -4.237 1.757 1.744 1.00 0.00 C +ATOM 6 HA HIS A 1 -4.554 2.657 1.314 1.00 0.00 H +ATOM 7 CB HIS A 1 -4.724 1.796 3.168 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -4.999 0.813 3.528 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -3.877 2.284 3.801 1.00 0.00 H +ATOM 10 CG HIS A 1 -5.868 2.810 3.243 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -7.136 2.647 2.696 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -7.492 1.847 2.174 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -7.956 3.689 2.969 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -9.030 3.716 2.760 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.194 4.541 3.697 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.519 5.411 4.068 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -5.916 4.011 3.922 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -5.134 4.484 4.486 1.00 0.00 H +ATOM 19 C HIS A 1 -5.045 0.762 0.906 1.00 0.00 C +ATOM 20 O HIS A 1 -6.033 1.190 0.299 1.00 0.00 O +ATOM 21 N HIS A 2 -4.680 -0.527 0.846 1.00 0.00 N +ATOM 22 H HIS A 2 -3.759 -0.657 1.181 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.371 -1.591 0.073 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.826 -2.527 0.335 1.00 0.00 H +ATOM 25 CB HIS A 2 -6.869 -1.835 0.395 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.950 -1.929 1.459 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -7.501 -1.051 -0.033 1.00 0.00 H +ATOM 28 CG HIS A 2 -7.434 -3.125 -0.160 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -8.711 -3.496 -0.116 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -9.471 -2.919 0.271 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -8.922 -4.744 -0.528 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -9.867 -5.222 -0.686 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -7.744 -5.300 -0.812 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -7.708 -6.056 -1.481 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -6.790 -4.327 -0.584 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -5.803 -4.437 -0.834 1.00 0.00 H +ATOM 37 C HIS A 2 -5.074 -1.497 -1.405 1.00 0.00 C +ATOM 38 O HIS A 2 -4.713 -2.519 -1.910 1.00 0.00 O +ATOM 39 N HIS A 3 -5.054 -0.324 -2.041 1.00 0.00 N +ATOM 40 H HIS A 3 -5.494 0.393 -1.520 1.00 0.00 H +ATOM 41 CA HIS A 3 -3.989 -0.033 -3.058 1.00 0.00 C +ATOM 42 HA HIS A 3 -3.947 -0.867 -3.781 1.00 0.00 H +ATOM 43 CB HIS A 3 -4.384 1.367 -3.767 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -5.264 1.844 -3.262 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.582 1.986 -3.422 1.00 0.00 H +ATOM 46 CG HIS A 3 -4.487 1.286 -5.230 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.521 1.560 -6.185 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -2.565 1.877 -6.048 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -4.004 1.244 -7.423 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -3.411 1.244 -8.378 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -5.306 0.945 -7.305 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -5.965 0.757 -8.122 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -5.618 0.854 -5.925 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -6.543 0.616 -5.407 1.00 0.00 H +ATOM 55 C HIS A 3 -2.731 0.085 -2.182 1.00 0.00 C +ATOM 56 O HIS A 3 -2.844 0.792 -1.209 1.00 0.00 O +ATOM 57 N HIS A 4 -1.601 -0.573 -2.422 1.00 0.00 N +ATOM 58 H HIS A 4 -1.021 -0.584 -1.545 1.00 0.00 H +ATOM 59 CA HIS A 4 -0.833 -0.751 -3.682 1.00 0.00 C +ATOM 60 HA HIS A 4 0.153 -1.040 -3.227 1.00 0.00 H +ATOM 61 CB HIS A 4 -1.458 -1.862 -4.595 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -1.946 -2.637 -4.012 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -2.238 -1.362 -5.187 1.00 0.00 H +ATOM 64 CG HIS A 4 -0.392 -2.390 -5.505 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -0.148 -2.020 -6.793 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -0.615 -1.218 -7.274 1.00 0.00 H +ATOM 67 CE1 HIS A 4 1.034 -2.439 -7.098 1.00 0.00 C +ATOM 68 HE1 HIS A 4 1.438 -2.009 -8.053 1.00 0.00 H +ATOM 69 NE2 HIS A 4 1.627 -3.096 -6.037 1.00 0.00 N +ATOM 70 HE2 HIS A 4 2.668 -3.021 -5.855 1.00 0.00 H +ATOM 71 CD2 HIS A 4 0.705 -3.107 -4.985 1.00 0.00 C +ATOM 72 HD2 HIS A 4 0.899 -3.415 -3.979 1.00 0.00 H +ATOM 73 C HIS A 4 -0.503 0.537 -4.358 1.00 0.00 C +ATOM 74 O HIS A 4 -1.271 1.496 -4.288 1.00 0.00 O +ATOM 75 N HIS A 5 0.572 0.540 -5.082 1.00 0.00 N +ATOM 76 H HIS A 5 1.388 -0.074 -4.891 1.00 0.00 H +ATOM 77 CA HIS A 5 0.684 1.537 -6.170 1.00 0.00 C +ATOM 78 HA HIS A 5 0.616 2.483 -5.651 1.00 0.00 H +ATOM 79 CB HIS A 5 2.153 1.465 -6.734 1.00 0.00 C +ATOM 80 HB2 HIS A 5 2.839 1.684 -5.967 1.00 0.00 H +ATOM 81 HB3 HIS A 5 2.477 0.447 -7.059 1.00 0.00 H +ATOM 82 CG HIS A 5 2.521 2.472 -7.836 1.00 0.00 C +ATOM 83 ND1 HIS A 5 1.599 3.404 -8.305 1.00 0.00 N +ATOM 84 HD1 HIS A 5 0.598 3.463 -8.097 1.00 0.00 H +ATOM 85 CE1 HIS A 5 2.220 4.239 -9.112 1.00 0.00 C +ATOM 86 HE1 HIS A 5 1.777 5.093 -9.617 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.495 3.992 -9.116 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.220 4.550 -9.573 1.00 0.00 H +ATOM 89 CD2 HIS A 5 3.736 2.851 -8.354 1.00 0.00 C +ATOM 90 HD2 HIS A 5 4.701 2.423 -8.064 1.00 0.00 H +ATOM 91 C HIS A 5 -0.496 1.573 -7.102 1.00 0.00 C +ATOM 92 O HIS A 5 -0.931 2.673 -7.491 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.105 0.506 -7.326 1.00 0.00 O +TER 94 HIS A 5 +ATOM 95 N ILE B 1 2.483 -3.897 5.215 1.00 0.00 N +ATOM 96 H ILE B 1 2.979 -3.116 4.756 1.00 0.00 H +ATOM 97 H2 ILE B 1 2.933 -4.360 5.936 1.00 0.00 H +ATOM 98 H3 ILE B 1 1.655 -3.512 5.653 1.00 0.00 H +ATOM 99 CA ILE B 1 2.080 -4.776 4.056 1.00 0.00 C +ATOM 100 HA ILE B 1 2.981 -4.995 3.498 1.00 0.00 H +ATOM 101 CB ILE B 1 1.448 -6.078 4.614 1.00 0.00 C +ATOM 102 HB ILE B 1 2.172 -6.543 5.237 1.00 0.00 H +ATOM 103 CG2 ILE B 1 0.125 -6.006 5.365 1.00 0.00 C +ATOM 104 HG21 ILE B 1 -0.666 -5.451 4.851 1.00 0.00 H +ATOM 105 HG22 ILE B 1 -0.287 -6.971 5.641 1.00 0.00 H +ATOM 106 HG23 ILE B 1 0.184 -5.345 6.247 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.301 -7.174 3.478 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.218 -7.190 3.116 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.616 -8.189 3.882 1.00 0.00 H +ATOM 110 CD1 ILE B 1 2.093 -7.041 2.137 1.00 0.00 C +ATOM 111 HD11 ILE B 1 3.148 -6.873 2.399 1.00 0.00 H +ATOM 112 HD12 ILE B 1 2.139 -8.027 1.671 1.00 0.00 H +ATOM 113 HD13 ILE B 1 1.776 -6.212 1.524 1.00 0.00 H +ATOM 114 C ILE B 1 1.202 -3.951 3.134 1.00 0.00 C +ATOM 115 O ILE B 1 1.508 -2.772 2.993 1.00 0.00 O +ATOM 116 N ILE B 2 0.225 -4.487 2.410 1.00 0.00 N +ATOM 117 H ILE B 2 -0.008 -5.444 2.630 1.00 0.00 H +ATOM 118 CA ILE B 2 -0.694 -3.705 1.533 1.00 0.00 C +ATOM 119 HA ILE B 2 -0.044 -3.115 0.973 1.00 0.00 H +ATOM 120 CB ILE B 2 -1.503 -4.750 0.658 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.788 -5.508 0.270 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.534 -5.521 1.483 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -3.535 -5.013 1.454 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.684 -6.535 1.142 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.096 -5.606 2.490 1.00 0.00 H +ATOM 126 CG1 ILE B 2 -1.997 -4.191 -0.680 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -2.818 -3.524 -0.456 1.00 0.00 H +ATOM 128 HG13 ILE B 2 -1.190 -3.640 -1.140 1.00 0.00 H +ATOM 129 CD1 ILE B 2 -2.541 -5.367 -1.540 1.00 0.00 C +ATOM 130 HD11 ILE B 2 -2.755 -5.039 -2.592 1.00 0.00 H +ATOM 131 HD12 ILE B 2 -1.916 -6.264 -1.601 1.00 0.00 H +ATOM 132 HD13 ILE B 2 -3.518 -5.693 -1.140 1.00 0.00 H +ATOM 133 C ILE B 2 -1.541 -2.648 2.322 1.00 0.00 C +ATOM 134 O ILE B 2 -2.189 -1.776 1.770 1.00 0.00 O +ATOM 135 N ILE B 3 -1.650 -2.774 3.630 1.00 0.00 N +ATOM 136 H ILE B 3 -1.136 -3.526 4.085 1.00 0.00 H +ATOM 137 CA ILE B 3 -1.926 -1.729 4.564 1.00 0.00 C +ATOM 138 HA ILE B 3 -1.875 -0.833 4.032 1.00 0.00 H +ATOM 139 CB ILE B 3 -3.289 -1.885 5.230 1.00 0.00 C +ATOM 140 HB ILE B 3 -3.267 -2.803 5.869 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -3.534 -0.688 6.187 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.513 0.295 5.680 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -4.468 -0.808 6.687 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -2.784 -0.687 6.989 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -4.501 -1.846 4.338 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -5.450 -1.568 4.965 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -4.338 -1.014 3.575 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -4.837 -3.180 3.659 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -5.933 -3.253 3.559 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -4.435 -3.271 2.640 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -4.543 -4.000 4.298 1.00 0.00 H +ATOM 152 C ILE B 3 -0.596 -1.685 5.541 1.00 0.00 C +ATOM 153 O ILE B 3 -0.073 -2.744 5.771 1.00 0.00 O +ATOM 154 N ILE B 4 -0.114 -0.596 6.103 1.00 0.00 N +ATOM 155 H ILE B 4 0.435 -0.985 6.890 1.00 0.00 H +ATOM 156 CA ILE B 4 0.493 0.654 5.486 1.00 0.00 C +ATOM 157 HA ILE B 4 0.916 1.261 6.204 1.00 0.00 H +ATOM 158 CB ILE B 4 1.722 0.267 4.599 1.00 0.00 C +ATOM 159 HB ILE B 4 1.480 -0.586 3.926 1.00 0.00 H +ATOM 160 CG2 ILE B 4 2.152 1.419 3.617 1.00 0.00 C +ATOM 161 HG21 ILE B 4 2.469 2.352 4.183 1.00 0.00 H +ATOM 162 HG22 ILE B 4 2.888 1.074 2.832 1.00 0.00 H +ATOM 163 HG23 ILE B 4 1.250 1.731 3.021 1.00 0.00 H +ATOM 164 CG1 ILE B 4 3.000 -0.175 5.409 1.00 0.00 C +ATOM 165 HG12 ILE B 4 3.416 0.615 5.967 1.00 0.00 H +ATOM 166 HG13 ILE B 4 2.650 -1.013 6.035 1.00 0.00 H +ATOM 167 CD1 ILE B 4 4.130 -0.806 4.596 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.687 -0.151 3.886 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.930 -1.208 5.170 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.690 -1.654 4.023 1.00 0.00 H +ATOM 171 C ILE B 4 -0.499 1.621 4.928 1.00 0.00 C +ATOM 172 O ILE B 4 -1.422 1.304 4.198 1.00 0.00 O +ATOM 173 N ILE B 5 -0.204 2.933 5.010 1.00 0.00 N +ATOM 174 H ILE B 5 0.644 3.215 5.486 1.00 0.00 H +ATOM 175 CA ILE B 5 -0.961 4.047 4.520 1.00 0.00 C +ATOM 176 HA ILE B 5 -1.972 3.951 4.930 1.00 0.00 H +ATOM 177 CB ILE B 5 -0.463 5.382 5.232 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.483 5.276 6.355 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.986 5.765 4.919 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.634 4.948 5.120 1.00 0.00 H +ATOM 181 HG22 ILE B 5 1.113 5.985 3.878 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.289 6.638 5.483 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.407 6.518 4.794 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -1.073 7.376 5.473 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.169 6.906 3.784 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.938 6.488 4.954 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -3.283 6.289 6.013 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -3.397 7.383 4.578 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.441 5.787 4.271 1.00 0.00 H +ATOM 190 C ILE B 5 -1.103 4.068 3.020 1.00 0.00 C +ATOM 191 O ILE B 5 -0.048 4.021 2.363 1.00 0.00 O +ATOM 192 OXT ILE B 5 -2.173 4.145 2.367 1.00 0.00 O +TER 193 ILE B 5 +ATOM 194 N LEU C 1 -1.071 6.045 0.613 1.00 0.00 N +ATOM 195 H LEU C 1 -0.086 6.118 0.826 1.00 0.00 H +ATOM 196 H2 LEU C 1 -1.562 5.410 1.307 1.00 0.00 H +ATOM 197 H3 LEU C 1 -1.494 6.957 0.629 1.00 0.00 H +ATOM 198 CA LEU C 1 -1.277 5.450 -0.724 1.00 0.00 C +ATOM 199 HA LEU C 1 -2.395 5.306 -0.853 1.00 0.00 H +ATOM 200 CB LEU C 1 -0.702 6.317 -1.790 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.136 7.246 -1.644 1.00 0.00 H +ATOM 202 HB3 LEU C 1 0.375 6.311 -1.640 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.009 6.004 -3.220 1.00 0.00 C +ATOM 204 HG LEU C 1 -0.916 6.910 -3.826 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -0.005 4.957 -3.801 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -0.192 3.978 -3.438 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -0.131 4.981 -4.868 1.00 0.00 H +ATOM 208 HD13 LEU C 1 1.001 5.136 -3.636 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -2.426 5.528 -3.440 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.106 6.253 -2.981 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -2.694 5.398 -4.475 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -2.612 4.618 -2.903 1.00 0.00 H +ATOM 213 C LEU C 1 -0.772 3.995 -0.725 1.00 0.00 C +ATOM 214 O LEU C 1 -1.624 3.096 -0.499 1.00 0.00 O +ATOM 215 N LEU C 2 0.484 3.698 -0.964 1.00 0.00 N +ATOM 216 H LEU C 2 1.113 4.442 -1.244 1.00 0.00 H +ATOM 217 CA LEU C 2 1.287 2.783 -0.187 1.00 0.00 C +ATOM 218 HA LEU C 2 1.056 2.725 0.865 1.00 0.00 H +ATOM 219 CB LEU C 2 1.131 1.270 -0.782 1.00 0.00 C +ATOM 220 HB2 LEU C 2 0.268 1.030 -1.373 1.00 0.00 H +ATOM 221 HB3 LEU C 2 1.932 1.068 -1.539 1.00 0.00 H +ATOM 222 CG LEU C 2 1.234 0.154 0.288 1.00 0.00 C +ATOM 223 HG LEU C 2 1.960 0.451 1.026 1.00 0.00 H +ATOM 224 CD1 LEU C 2 -0.041 0.101 1.129 1.00 0.00 C +ATOM 225 HD11 LEU C 2 -0.907 -0.043 0.511 1.00 0.00 H +ATOM 226 HD12 LEU C 2 0.123 -0.785 1.770 1.00 0.00 H +ATOM 227 HD13 LEU C 2 -0.126 1.013 1.769 1.00 0.00 H +ATOM 228 CD2 LEU C 2 1.498 -1.237 -0.266 1.00 0.00 C +ATOM 229 HD21 LEU C 2 2.390 -1.262 -0.903 1.00 0.00 H +ATOM 230 HD22 LEU C 2 1.507 -1.895 0.608 1.00 0.00 H +ATOM 231 HD23 LEU C 2 0.636 -1.493 -0.890 1.00 0.00 H +ATOM 232 C LEU C 2 2.785 3.188 -0.162 1.00 0.00 C +ATOM 233 O LEU C 2 3.526 3.371 -1.150 1.00 0.00 O +ATOM 234 N LEU C 3 3.330 3.093 1.111 1.00 0.00 N +ATOM 235 H LEU C 3 2.700 3.271 1.896 1.00 0.00 H +ATOM 236 CA LEU C 3 4.744 3.177 1.290 1.00 0.00 C +ATOM 237 HA LEU C 3 5.187 3.768 0.473 1.00 0.00 H +ATOM 238 CB LEU C 3 5.161 3.836 2.648 1.00 0.00 C +ATOM 239 HB2 LEU C 3 5.018 3.117 3.470 1.00 0.00 H +ATOM 240 HB3 LEU C 3 6.245 4.116 2.640 1.00 0.00 H +ATOM 241 CG LEU C 3 4.480 5.181 3.054 1.00 0.00 C +ATOM 242 HG LEU C 3 3.402 5.185 3.097 1.00 0.00 H +ATOM 243 CD1 LEU C 3 4.820 5.391 4.523 1.00 0.00 C +ATOM 244 HD11 LEU C 3 5.909 5.475 4.658 1.00 0.00 H +ATOM 245 HD12 LEU C 3 4.359 6.268 4.876 1.00 0.00 H +ATOM 246 HD13 LEU C 3 4.534 4.549 5.161 1.00 0.00 H +ATOM 247 CD2 LEU C 3 4.876 6.369 2.197 1.00 0.00 C +ATOM 248 HD21 LEU C 3 5.950 6.229 1.930 1.00 0.00 H +ATOM 249 HD22 LEU C 3 4.454 6.337 1.199 1.00 0.00 H +ATOM 250 HD23 LEU C 3 4.835 7.401 2.679 1.00 0.00 H +ATOM 251 C LEU C 3 5.443 1.824 1.144 1.00 0.00 C +ATOM 252 O LEU C 3 6.407 1.506 1.877 1.00 0.00 O +ATOM 253 N LEU C 4 4.950 0.996 0.240 1.00 0.00 N +ATOM 254 H LEU C 4 4.044 1.309 -0.115 1.00 0.00 H +ATOM 255 CA LEU C 4 5.467 -0.345 -0.114 1.00 0.00 C +ATOM 256 HA LEU C 4 6.609 -0.313 -0.167 1.00 0.00 H +ATOM 257 CB LEU C 4 5.053 -1.385 0.973 1.00 0.00 C +ATOM 258 HB2 LEU C 4 5.563 -1.047 1.884 1.00 0.00 H +ATOM 259 HB3 LEU C 4 3.944 -1.331 1.057 1.00 0.00 H +ATOM 260 CG LEU C 4 5.450 -2.822 0.876 1.00 0.00 C +ATOM 261 HG LEU C 4 5.199 -3.338 -0.054 1.00 0.00 H +ATOM 262 CD1 LEU C 4 6.922 -3.021 1.292 1.00 0.00 C +ATOM 263 HD11 LEU C 4 7.136 -2.686 2.276 1.00 0.00 H +ATOM 264 HD12 LEU C 4 7.220 -4.048 1.123 1.00 0.00 H +ATOM 265 HD13 LEU C 4 7.447 -2.408 0.587 1.00 0.00 H +ATOM 266 CD2 LEU C 4 4.628 -3.545 1.948 1.00 0.00 C +ATOM 267 HD21 LEU C 4 3.600 -3.650 1.569 1.00 0.00 H +ATOM 268 HD22 LEU C 4 5.039 -4.538 2.058 1.00 0.00 H +ATOM 269 HD23 LEU C 4 4.695 -3.023 2.917 1.00 0.00 H +ATOM 270 C LEU C 4 5.165 -0.744 -1.583 1.00 0.00 C +ATOM 271 O LEU C 4 5.180 -1.945 -1.931 1.00 0.00 O +ATOM 272 N LEU C 5 4.773 0.181 -2.426 1.00 0.00 N +ATOM 273 H LEU C 5 4.479 1.044 -2.002 1.00 0.00 H +ATOM 274 CA LEU C 5 4.668 0.115 -3.941 1.00 0.00 C +ATOM 275 HA LEU C 5 4.353 1.108 -4.260 1.00 0.00 H +ATOM 276 CB LEU C 5 6.092 -0.219 -4.534 1.00 0.00 C +ATOM 277 HB2 LEU C 5 6.460 -1.139 -4.169 1.00 0.00 H +ATOM 278 HB3 LEU C 5 6.087 -0.261 -5.590 1.00 0.00 H +ATOM 279 CG LEU C 5 7.140 0.861 -4.134 1.00 0.00 C +ATOM 280 HG LEU C 5 6.903 1.158 -3.118 1.00 0.00 H +ATOM 281 CD1 LEU C 5 8.622 0.495 -4.141 1.00 0.00 C +ATOM 282 HD11 LEU C 5 8.976 0.294 -5.192 1.00 0.00 H +ATOM 283 HD12 LEU C 5 9.140 1.370 -3.799 1.00 0.00 H +ATOM 284 HD13 LEU C 5 8.788 -0.367 -3.507 1.00 0.00 H +ATOM 285 CD2 LEU C 5 6.986 2.009 -5.116 1.00 0.00 C +ATOM 286 HD21 LEU C 5 5.943 2.252 -5.035 1.00 0.00 H +ATOM 287 HD22 LEU C 5 7.699 2.817 -4.874 1.00 0.00 H +ATOM 288 HD23 LEU C 5 7.190 1.733 -6.153 1.00 0.00 H +ATOM 289 C LEU C 5 3.516 -0.865 -4.331 1.00 0.00 C +ATOM 290 O LEU C 5 2.486 -0.774 -3.640 1.00 0.00 O +ATOM 291 OXT LEU C 5 3.634 -1.492 -5.400 1.00 0.00 O +TER 292 LEU C 5 +ENDMDL +MODEL 5 +ATOM 1 N HIS A 1 -2.810 1.451 1.629 1.00 0.00 N +ATOM 2 H HIS A 1 -2.512 1.338 0.658 1.00 0.00 H +ATOM 3 H2 HIS A 1 -2.574 0.761 2.275 1.00 0.00 H +ATOM 4 H3 HIS A 1 -2.313 2.232 1.988 1.00 0.00 H +ATOM 5 CA HIS A 1 -4.193 1.884 1.700 1.00 0.00 C +ATOM 6 HA HIS A 1 -4.256 2.840 1.201 1.00 0.00 H +ATOM 7 CB HIS A 1 -4.688 2.036 3.082 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -4.867 1.103 3.596 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -3.942 2.681 3.644 1.00 0.00 H +ATOM 10 CG HIS A 1 -6.023 2.812 3.109 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -6.394 3.903 2.257 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -5.758 4.404 1.580 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -7.460 4.534 2.812 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -8.023 5.392 2.444 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.799 3.831 3.927 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -8.360 4.125 4.707 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -6.892 2.829 4.134 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.818 2.213 5.030 1.00 0.00 H +ATOM 19 C HIS A 1 -5.020 0.957 0.809 1.00 0.00 C +ATOM 20 O HIS A 1 -5.840 1.395 0.031 1.00 0.00 O +ATOM 21 N HIS A 2 -4.914 -0.326 0.918 1.00 0.00 N +ATOM 22 H HIS A 2 -4.148 -0.630 1.469 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.572 -1.360 0.131 1.00 0.00 C +ATOM 24 HA HIS A 2 -5.165 -2.287 0.583 1.00 0.00 H +ATOM 25 CB HIS A 2 -7.141 -1.513 0.404 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -7.371 -1.457 1.442 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -7.522 -0.637 -0.130 1.00 0.00 H +ATOM 28 CG HIS A 2 -7.751 -2.885 -0.028 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -9.126 -3.121 -0.238 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -9.830 -2.404 -0.238 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -9.281 -4.457 -0.371 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -10.186 -4.957 -0.451 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -8.068 -5.114 -0.268 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -7.997 -6.137 -0.391 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -7.083 -4.143 -0.130 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.078 -4.359 0.045 1.00 0.00 H +ATOM 37 C HIS A 2 -5.061 -1.472 -1.343 1.00 0.00 C +ATOM 38 O HIS A 2 -4.378 -2.433 -1.702 1.00 0.00 O +ATOM 39 N HIS A 3 -5.152 -0.371 -2.074 1.00 0.00 N +ATOM 40 H HIS A 3 -5.619 0.375 -1.603 1.00 0.00 H +ATOM 41 CA HIS A 3 -4.040 0.063 -3.033 1.00 0.00 C +ATOM 42 HA HIS A 3 -3.761 -0.746 -3.702 1.00 0.00 H +ATOM 43 CB HIS A 3 -4.582 1.330 -3.731 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -5.612 1.520 -3.485 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.886 2.140 -3.462 1.00 0.00 H +ATOM 46 CG HIS A 3 -4.543 1.248 -5.217 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.417 1.237 -6.024 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -2.461 1.329 -5.723 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -3.821 1.099 -7.274 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -3.169 1.062 -8.174 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -5.154 0.964 -7.318 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -5.737 0.830 -8.173 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -5.619 1.065 -6.052 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -6.710 1.047 -5.706 1.00 0.00 H +ATOM 55 C HIS A 3 -2.789 0.252 -2.120 1.00 0.00 C +ATOM 56 O HIS A 3 -2.890 0.798 -1.008 1.00 0.00 O +ATOM 57 N HIS A 4 -1.632 -0.304 -2.312 1.00 0.00 N +ATOM 58 H HIS A 4 -1.044 -0.317 -1.511 1.00 0.00 H +ATOM 59 CA HIS A 4 -0.830 -0.545 -3.583 1.00 0.00 C +ATOM 60 HA HIS A 4 0.089 -0.816 -3.133 1.00 0.00 H +ATOM 61 CB HIS A 4 -1.355 -1.642 -4.389 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -1.773 -2.400 -3.740 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -2.134 -1.216 -4.980 1.00 0.00 H +ATOM 64 CG HIS A 4 -0.304 -2.260 -5.255 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -0.131 -2.091 -6.610 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -0.680 -1.384 -7.130 1.00 0.00 H +ATOM 67 CE1 HIS A 4 0.966 -2.643 -6.973 1.00 0.00 C +ATOM 68 HE1 HIS A 4 1.359 -2.663 -7.993 1.00 0.00 H +ATOM 69 NE2 HIS A 4 1.557 -3.215 -5.889 1.00 0.00 N +ATOM 70 HE2 HIS A 4 2.541 -3.241 -5.781 1.00 0.00 H +ATOM 71 CD2 HIS A 4 0.745 -2.990 -4.777 1.00 0.00 C +ATOM 72 HD2 HIS A 4 1.011 -3.115 -3.678 1.00 0.00 H +ATOM 73 C HIS A 4 -0.497 0.748 -4.316 1.00 0.00 C +ATOM 74 O HIS A 4 -1.360 1.609 -4.314 1.00 0.00 O +ATOM 75 N HIS A 5 0.608 0.856 -5.024 1.00 0.00 N +ATOM 76 H HIS A 5 1.439 0.148 -4.863 1.00 0.00 H +ATOM 77 CA HIS A 5 0.648 1.719 -6.153 1.00 0.00 C +ATOM 78 HA HIS A 5 0.738 2.725 -5.722 1.00 0.00 H +ATOM 79 CB HIS A 5 2.073 1.658 -6.733 1.00 0.00 C +ATOM 80 HB2 HIS A 5 2.819 1.727 -5.952 1.00 0.00 H +ATOM 81 HB3 HIS A 5 2.236 0.720 -7.274 1.00 0.00 H +ATOM 82 CG HIS A 5 2.389 2.755 -7.754 1.00 0.00 C +ATOM 83 ND1 HIS A 5 1.487 3.506 -8.489 1.00 0.00 N +ATOM 84 HD1 HIS A 5 0.460 3.288 -8.447 1.00 0.00 H +ATOM 85 CE1 HIS A 5 2.135 4.338 -9.327 1.00 0.00 C +ATOM 86 HE1 HIS A 5 1.619 5.054 -10.000 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.468 4.142 -9.097 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.132 4.422 -9.758 1.00 0.00 H +ATOM 89 CD2 HIS A 5 3.649 3.132 -8.143 1.00 0.00 C +ATOM 90 HD2 HIS A 5 4.623 2.765 -7.825 1.00 0.00 H +ATOM 91 C HIS A 5 -0.485 1.539 -7.142 1.00 0.00 C +ATOM 92 O HIS A 5 -0.892 2.617 -7.613 1.00 0.00 O +ATOM 93 OXT HIS A 5 -0.939 0.399 -7.331 1.00 0.00 O +TER 94 HIS A 5 +ATOM 95 N ILE B 1 2.067 -4.101 5.400 1.00 0.00 N +ATOM 96 H ILE B 1 2.592 -3.240 5.305 1.00 0.00 H +ATOM 97 H2 ILE B 1 2.595 -4.717 6.002 1.00 0.00 H +ATOM 98 H3 ILE B 1 1.101 -3.893 5.728 1.00 0.00 H +ATOM 99 CA ILE B 1 1.921 -4.765 4.086 1.00 0.00 C +ATOM 100 HA ILE B 1 2.924 -4.867 3.750 1.00 0.00 H +ATOM 101 CB ILE B 1 1.396 -6.228 4.357 1.00 0.00 C +ATOM 102 HB ILE B 1 2.051 -6.588 5.151 1.00 0.00 H +ATOM 103 CG2 ILE B 1 -0.069 -6.243 4.977 1.00 0.00 C +ATOM 104 HG21 ILE B 1 -0.835 -6.403 4.187 1.00 0.00 H +ATOM 105 HG22 ILE B 1 -0.247 -7.085 5.681 1.00 0.00 H +ATOM 106 HG23 ILE B 1 -0.284 -5.340 5.492 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.673 -7.171 3.166 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.842 -7.149 2.479 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.754 -8.205 3.538 1.00 0.00 H +ATOM 110 CD1 ILE B 1 2.945 -6.815 2.330 1.00 0.00 C +ATOM 111 HD11 ILE B 1 3.745 -6.641 3.029 1.00 0.00 H +ATOM 112 HD12 ILE B 1 3.109 -7.741 1.729 1.00 0.00 H +ATOM 113 HD13 ILE B 1 2.839 -5.980 1.683 1.00 0.00 H +ATOM 114 C ILE B 1 1.075 -3.938 3.087 1.00 0.00 C +ATOM 115 O ILE B 1 1.259 -2.744 3.035 1.00 0.00 O +ATOM 116 N ILE B 2 0.047 -4.492 2.422 1.00 0.00 N +ATOM 117 H ILE B 2 -0.039 -5.505 2.442 1.00 0.00 H +ATOM 118 CA ILE B 2 -0.827 -3.712 1.479 1.00 0.00 C +ATOM 119 HA ILE B 2 -0.134 -3.221 0.832 1.00 0.00 H +ATOM 120 CB ILE B 2 -1.620 -4.675 0.566 1.00 0.00 C +ATOM 121 HB ILE B 2 -1.123 -5.669 0.579 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -3.030 -4.940 1.031 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -3.654 -4.061 0.922 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -3.468 -5.792 0.622 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.847 -5.181 2.161 1.00 0.00 H +ATOM 126 CG1 ILE B 2 -1.733 -4.072 -0.872 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -2.236 -3.126 -0.918 1.00 0.00 H +ATOM 128 HG13 ILE B 2 -0.744 -3.879 -1.148 1.00 0.00 H +ATOM 129 CD1 ILE B 2 -2.266 -5.004 -1.892 1.00 0.00 C +ATOM 130 HD11 ILE B 2 -2.281 -4.520 -2.805 1.00 0.00 H +ATOM 131 HD12 ILE B 2 -1.695 -5.934 -1.933 1.00 0.00 H +ATOM 132 HD13 ILE B 2 -3.302 -5.217 -1.626 1.00 0.00 H +ATOM 133 C ILE B 2 -1.704 -2.620 2.195 1.00 0.00 C +ATOM 134 O ILE B 2 -2.392 -1.766 1.642 1.00 0.00 O +ATOM 135 N ILE B 3 -1.685 -2.719 3.522 1.00 0.00 N +ATOM 136 H ILE B 3 -1.161 -3.493 3.872 1.00 0.00 H +ATOM 137 CA ILE B 3 -1.994 -1.656 4.493 1.00 0.00 C +ATOM 138 HA ILE B 3 -2.076 -0.770 3.952 1.00 0.00 H +ATOM 139 CB ILE B 3 -3.311 -1.893 5.274 1.00 0.00 C +ATOM 140 HB ILE B 3 -3.331 -2.922 5.627 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -3.543 -0.958 6.436 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.555 0.112 6.068 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -4.564 -1.130 6.822 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -2.951 -1.152 7.323 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -4.517 -1.693 4.261 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -5.350 -1.086 4.668 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -4.141 -1.132 3.380 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -5.066 -3.024 3.672 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -5.922 -2.747 3.117 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -4.374 -3.441 2.972 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -5.397 -3.764 4.399 1.00 0.00 H +ATOM 152 C ILE B 3 -0.778 -1.553 5.475 1.00 0.00 C +ATOM 153 O ILE B 3 -0.263 -2.567 5.919 1.00 0.00 O +ATOM 154 N ILE B 4 -0.434 -0.413 6.041 1.00 0.00 N +ATOM 155 H ILE B 4 0.054 -0.611 6.909 1.00 0.00 H +ATOM 156 CA ILE B 4 0.210 0.784 5.448 1.00 0.00 C +ATOM 157 HA ILE B 4 0.547 1.312 6.301 1.00 0.00 H +ATOM 158 CB ILE B 4 1.410 0.344 4.571 1.00 0.00 C +ATOM 159 HB ILE B 4 0.980 -0.321 3.851 1.00 0.00 H +ATOM 160 CG2 ILE B 4 2.103 1.517 3.893 1.00 0.00 C +ATOM 161 HG21 ILE B 4 2.670 2.137 4.575 1.00 0.00 H +ATOM 162 HG22 ILE B 4 2.787 1.232 3.083 1.00 0.00 H +ATOM 163 HG23 ILE B 4 1.353 2.183 3.485 1.00 0.00 H +ATOM 164 CG1 ILE B 4 2.465 -0.419 5.399 1.00 0.00 C +ATOM 165 HG12 ILE B 4 2.914 0.271 6.145 1.00 0.00 H +ATOM 166 HG13 ILE B 4 2.025 -1.219 5.928 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.501 -1.080 4.539 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.314 -0.382 4.360 1.00 0.00 H +ATOM 169 HD12 ILE B 4 3.952 -2.006 4.971 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.102 -1.364 3.598 1.00 0.00 H +ATOM 171 C ILE B 4 -0.671 1.788 4.797 1.00 0.00 C +ATOM 172 O ILE B 4 -1.679 1.436 4.168 1.00 0.00 O +ATOM 173 N ILE B 5 -0.418 3.079 4.825 1.00 0.00 N +ATOM 174 H ILE B 5 0.509 3.341 5.264 1.00 0.00 H +ATOM 175 CA ILE B 5 -1.111 4.201 4.205 1.00 0.00 C +ATOM 176 HA ILE B 5 -2.120 4.084 4.522 1.00 0.00 H +ATOM 177 CB ILE B 5 -0.579 5.484 4.777 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.682 5.332 5.847 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.904 5.858 4.415 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.506 4.947 4.391 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.928 6.427 3.451 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.228 6.588 5.244 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.407 6.731 4.450 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -1.099 7.596 4.997 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.338 6.925 3.341 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.881 6.540 4.896 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -2.990 6.079 5.886 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -3.455 7.505 4.774 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.426 5.903 4.212 1.00 0.00 H +ATOM 190 C ILE B 5 -1.240 4.072 2.673 1.00 0.00 C +ATOM 191 O ILE B 5 -0.183 4.057 2.022 1.00 0.00 O +ATOM 192 OXT ILE B 5 -2.316 4.151 2.035 1.00 0.00 O +TER 193 ILE B 5 +ATOM 194 N LEU C 1 -1.073 5.986 0.231 1.00 0.00 N +ATOM 195 H LEU C 1 -0.128 5.876 0.574 1.00 0.00 H +ATOM 196 H2 LEU C 1 -1.676 5.499 0.869 1.00 0.00 H +ATOM 197 H3 LEU C 1 -1.414 6.903 0.224 1.00 0.00 H +ATOM 198 CA LEU C 1 -1.195 5.258 -1.112 1.00 0.00 C +ATOM 199 HA LEU C 1 -2.251 5.076 -1.357 1.00 0.00 H +ATOM 200 CB LEU C 1 -0.497 6.174 -2.225 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -0.951 7.154 -2.123 1.00 0.00 H +ATOM 202 HB3 LEU C 1 0.558 6.208 -2.061 1.00 0.00 H +ATOM 203 CG LEU C 1 -0.690 5.885 -3.716 1.00 0.00 C +ATOM 204 HG LEU C 1 -0.396 6.772 -4.271 1.00 0.00 H +ATOM 205 CD1 LEU C 1 0.285 4.839 -4.181 1.00 0.00 C +ATOM 206 HD11 LEU C 1 0.030 3.807 -3.841 1.00 0.00 H +ATOM 207 HD12 LEU C 1 0.207 4.674 -5.225 1.00 0.00 H +ATOM 208 HD13 LEU C 1 1.330 5.050 -3.985 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -2.092 5.492 -4.102 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -2.679 6.353 -3.911 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -2.038 5.293 -5.197 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -2.524 4.561 -3.651 1.00 0.00 H +ATOM 213 C LEU C 1 -0.646 3.823 -1.039 1.00 0.00 C +ATOM 214 O LEU C 1 -1.419 2.900 -0.689 1.00 0.00 O +ATOM 215 N LEU C 2 0.677 3.635 -1.175 1.00 0.00 N +ATOM 216 H LEU C 2 1.284 4.256 -1.666 1.00 0.00 H +ATOM 217 CA LEU C 2 1.414 2.635 -0.347 1.00 0.00 C +ATOM 218 HA LEU C 2 0.950 2.597 0.591 1.00 0.00 H +ATOM 219 CB LEU C 2 1.441 1.249 -0.931 1.00 0.00 C +ATOM 220 HB2 LEU C 2 0.659 1.138 -1.596 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.424 1.244 -1.414 1.00 0.00 H +ATOM 222 CG LEU C 2 1.376 0.209 0.254 1.00 0.00 C +ATOM 223 HG LEU C 2 2.263 0.386 0.895 1.00 0.00 H +ATOM 224 CD1 LEU C 2 0.051 0.218 1.054 1.00 0.00 C +ATOM 225 HD11 LEU C 2 -0.765 0.221 0.362 1.00 0.00 H +ATOM 226 HD12 LEU C 2 0.072 -0.721 1.662 1.00 0.00 H +ATOM 227 HD13 LEU C 2 -0.087 1.134 1.682 1.00 0.00 H +ATOM 228 CD2 LEU C 2 1.463 -1.186 -0.253 1.00 0.00 C +ATOM 229 HD21 LEU C 2 2.319 -1.523 -0.804 1.00 0.00 H +ATOM 230 HD22 LEU C 2 1.522 -1.797 0.619 1.00 0.00 H +ATOM 231 HD23 LEU C 2 0.587 -1.359 -0.864 1.00 0.00 H +ATOM 232 C LEU C 2 2.803 3.285 -0.017 1.00 0.00 C +ATOM 233 O LEU C 2 3.160 4.280 -0.649 1.00 0.00 O +ATOM 234 N LEU C 3 3.424 2.801 1.067 1.00 0.00 N +ATOM 235 H LEU C 3 2.971 2.050 1.669 1.00 0.00 H +ATOM 236 CA LEU C 3 4.837 3.020 1.258 1.00 0.00 C +ATOM 237 HA LEU C 3 5.205 3.738 0.491 1.00 0.00 H +ATOM 238 CB LEU C 3 5.053 3.636 2.624 1.00 0.00 C +ATOM 239 HB2 LEU C 3 4.559 2.846 3.240 1.00 0.00 H +ATOM 240 HB3 LEU C 3 6.146 3.780 2.880 1.00 0.00 H +ATOM 241 CG LEU C 3 4.369 4.989 2.898 1.00 0.00 C +ATOM 242 HG LEU C 3 3.279 4.883 2.618 1.00 0.00 H +ATOM 243 CD1 LEU C 3 4.490 5.264 4.408 1.00 0.00 C +ATOM 244 HD11 LEU C 3 5.501 5.707 4.636 1.00 0.00 H +ATOM 245 HD12 LEU C 3 3.881 6.149 4.654 1.00 0.00 H +ATOM 246 HD13 LEU C 3 4.117 4.438 4.984 1.00 0.00 H +ATOM 247 CD2 LEU C 3 4.903 6.212 2.035 1.00 0.00 C +ATOM 248 HD21 LEU C 3 5.963 6.165 2.036 1.00 0.00 H +ATOM 249 HD22 LEU C 3 4.643 5.965 0.990 1.00 0.00 H +ATOM 250 HD23 LEU C 3 4.458 7.228 2.309 1.00 0.00 H +ATOM 251 C LEU C 3 5.616 1.687 1.060 1.00 0.00 C +ATOM 252 O LEU C 3 6.686 1.526 1.613 1.00 0.00 O +ATOM 253 N LEU C 4 4.933 0.798 0.373 1.00 0.00 N +ATOM 254 H LEU C 4 4.021 1.023 -0.025 1.00 0.00 H +ATOM 255 CA LEU C 4 5.382 -0.632 0.030 1.00 0.00 C +ATOM 256 HA LEU C 4 6.477 -0.551 0.048 1.00 0.00 H +ATOM 257 CB LEU C 4 4.939 -1.621 1.129 1.00 0.00 C +ATOM 258 HB2 LEU C 4 5.379 -1.262 2.115 1.00 0.00 H +ATOM 259 HB3 LEU C 4 3.834 -1.702 1.169 1.00 0.00 H +ATOM 260 CG LEU C 4 5.411 -3.044 0.828 1.00 0.00 C +ATOM 261 HG LEU C 4 4.873 -3.400 0.070 1.00 0.00 H +ATOM 262 CD1 LEU C 4 6.842 -3.162 0.476 1.00 0.00 C +ATOM 263 HD11 LEU C 4 7.403 -2.469 1.068 1.00 0.00 H +ATOM 264 HD12 LEU C 4 7.261 -4.169 0.555 1.00 0.00 H +ATOM 265 HD13 LEU C 4 7.070 -2.856 -0.589 1.00 0.00 H +ATOM 266 CD2 LEU C 4 5.098 -3.877 2.065 1.00 0.00 C +ATOM 267 HD21 LEU C 4 4.048 -3.807 2.386 1.00 0.00 H +ATOM 268 HD22 LEU C 4 5.339 -4.955 1.796 1.00 0.00 H +ATOM 269 HD23 LEU C 4 5.818 -3.577 2.870 1.00 0.00 H +ATOM 270 C LEU C 4 4.906 -1.059 -1.421 1.00 0.00 C +ATOM 271 O LEU C 4 4.757 -2.174 -1.876 1.00 0.00 O +ATOM 272 N LEU C 5 4.708 0.015 -2.179 1.00 0.00 N +ATOM 273 H LEU C 5 4.835 0.938 -1.849 1.00 0.00 H +ATOM 274 CA LEU C 5 4.531 0.091 -3.677 1.00 0.00 C +ATOM 275 HA LEU C 5 4.312 1.129 -3.873 1.00 0.00 H +ATOM 276 CB LEU C 5 5.780 -0.252 -4.566 1.00 0.00 C +ATOM 277 HB2 LEU C 5 5.892 -1.336 -4.583 1.00 0.00 H +ATOM 278 HB3 LEU C 5 5.647 -0.007 -5.643 1.00 0.00 H +ATOM 279 CG LEU C 5 7.266 0.312 -4.160 1.00 0.00 C +ATOM 280 HG LEU C 5 7.481 0.055 -3.127 1.00 0.00 H +ATOM 281 CD1 LEU C 5 8.294 -0.250 -5.159 1.00 0.00 C +ATOM 282 HD11 LEU C 5 8.038 0.234 -6.124 1.00 0.00 H +ATOM 283 HD12 LEU C 5 9.328 0.041 -4.892 1.00 0.00 H +ATOM 284 HD13 LEU C 5 8.223 -1.318 -5.104 1.00 0.00 H +ATOM 285 CD2 LEU C 5 7.101 1.838 -4.277 1.00 0.00 C +ATOM 286 HD21 LEU C 5 6.417 2.195 -3.553 1.00 0.00 H +ATOM 287 HD22 LEU C 5 8.039 2.286 -4.100 1.00 0.00 H +ATOM 288 HD23 LEU C 5 6.908 1.932 -5.291 1.00 0.00 H +ATOM 289 C LEU C 5 3.224 -0.624 -4.107 1.00 0.00 C +ATOM 290 O LEU C 5 2.301 -0.669 -3.312 1.00 0.00 O +ATOM 291 OXT LEU C 5 2.979 -0.899 -5.284 1.00 0.00 O +TER 292 LEU C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.05/test.0.leap b/amber/test/cases/protein.05/test.0.leap new file mode 100644 index 00000000..87e75bd5 --- /dev/null +++ b/amber/test/cases/protein.05/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.1.leap b/amber/test/cases/protein.05/test.1.leap new file mode 100644 index 00000000..c8689245 --- /dev/null +++ b/amber/test/cases/protein.05/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.10.leap b/amber/test/cases/protein.05/test.10.leap new file mode 100644 index 00000000..f07ec479 --- /dev/null +++ b/amber/test/cases/protein.05/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.11.leap b/amber/test/cases/protein.05/test.11.leap new file mode 100644 index 00000000..0c50b832 --- /dev/null +++ b/amber/test/cases/protein.05/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.12.leap b/amber/test/cases/protein.05/test.12.leap new file mode 100644 index 00000000..14d0cf79 --- /dev/null +++ b/amber/test/cases/protein.05/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.13.leap b/amber/test/cases/protein.05/test.13.leap new file mode 100644 index 00000000..c1d99449 --- /dev/null +++ b/amber/test/cases/protein.05/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.14.leap b/amber/test/cases/protein.05/test.14.leap new file mode 100644 index 00000000..f52e3db6 --- /dev/null +++ b/amber/test/cases/protein.05/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.15.leap b/amber/test/cases/protein.05/test.15.leap new file mode 100644 index 00000000..9bf7f51d --- /dev/null +++ b/amber/test/cases/protein.05/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.16.leap b/amber/test/cases/protein.05/test.16.leap new file mode 100644 index 00000000..bee507d0 --- /dev/null +++ b/amber/test/cases/protein.05/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.17.leap b/amber/test/cases/protein.05/test.17.leap new file mode 100644 index 00000000..c4610f29 --- /dev/null +++ b/amber/test/cases/protein.05/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.18.leap b/amber/test/cases/protein.05/test.18.leap new file mode 100644 index 00000000..49dc5861 --- /dev/null +++ b/amber/test/cases/protein.05/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.19.leap b/amber/test/cases/protein.05/test.19.leap new file mode 100644 index 00000000..5e5f86ea --- /dev/null +++ b/amber/test/cases/protein.05/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.2.leap b/amber/test/cases/protein.05/test.2.leap new file mode 100644 index 00000000..2ce2f1ff --- /dev/null +++ b/amber/test/cases/protein.05/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.20.leap b/amber/test/cases/protein.05/test.20.leap new file mode 100644 index 00000000..0951ccca --- /dev/null +++ b/amber/test/cases/protein.05/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.21.leap b/amber/test/cases/protein.05/test.21.leap new file mode 100644 index 00000000..2477b533 --- /dev/null +++ b/amber/test/cases/protein.05/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.22.leap b/amber/test/cases/protein.05/test.22.leap new file mode 100644 index 00000000..4bdc94c3 --- /dev/null +++ b/amber/test/cases/protein.05/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.3.leap b/amber/test/cases/protein.05/test.3.leap new file mode 100644 index 00000000..f6130a58 --- /dev/null +++ b/amber/test/cases/protein.05/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.4.leap b/amber/test/cases/protein.05/test.4.leap new file mode 100644 index 00000000..3e827231 --- /dev/null +++ b/amber/test/cases/protein.05/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.5.leap b/amber/test/cases/protein.05/test.5.leap new file mode 100644 index 00000000..28884d52 --- /dev/null +++ b/amber/test/cases/protein.05/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.6.leap b/amber/test/cases/protein.05/test.6.leap new file mode 100644 index 00000000..2033ebeb --- /dev/null +++ b/amber/test/cases/protein.05/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.7.leap b/amber/test/cases/protein.05/test.7.leap new file mode 100644 index 00000000..9e51735b --- /dev/null +++ b/amber/test/cases/protein.05/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.8.leap b/amber/test/cases/protein.05/test.8.leap new file mode 100644 index 00000000..f5dbc63c --- /dev/null +++ b/amber/test/cases/protein.05/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.9.leap b/amber/test/cases/protein.05/test.9.leap new file mode 100644 index 00000000..408d4e4f --- /dev/null +++ b/amber/test/cases/protein.05/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NLYS LYS LYS LYS CLYS } +chain_2 = sequence { NMET MET MET MET CMET } +chain_3 = sequence { NPHE PHE PHE PHE CPHE } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.05/test.json b/amber/test/cases/protein.05/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.05/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.05/test.pdb b/amber/test/cases/protein.05/test.pdb new file mode 100644 index 00000000..a1d2a466 --- /dev/null +++ b/amber/test/cases/protein.05/test.pdb @@ -0,0 +1,1547 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N LYS A 1 -5.856 -4.499 1.767 1.00 0.00 N +ATOM 2 H LYS A 1 -5.744 -5.195 1.035 1.00 0.00 H +ATOM 3 H2 LYS A 1 -6.085 -4.759 2.637 1.00 0.00 H +ATOM 4 H3 LYS A 1 -4.950 -4.367 1.793 1.00 0.00 H +ATOM 5 CA LYS A 1 -6.630 -3.234 1.368 1.00 0.00 C +ATOM 6 HA LYS A 1 -7.636 -3.443 0.984 1.00 0.00 H +ATOM 7 CB LYS A 1 -6.945 -2.586 2.709 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -7.180 -3.246 3.427 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -5.968 -2.128 3.190 1.00 0.00 H +ATOM 10 CG LYS A 1 -8.153 -1.480 2.514 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -7.860 -0.537 2.077 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.916 -1.733 1.776 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.770 -1.068 3.791 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.187 -1.963 4.043 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.110 -0.654 4.566 1.00 0.00 H +ATOM 16 CE LYS A 1 -9.778 0.096 3.696 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -9.187 0.999 3.456 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -10.444 0.108 2.651 1.00 0.00 H +ATOM 19 NZ LYS A 1 -10.453 0.438 5.013 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -11.427 0.047 5.075 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -9.896 0.050 5.855 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -10.348 1.644 5.045 1.00 0.00 H +ATOM 23 C LYS A 1 -5.938 -2.246 0.452 1.00 0.00 C +ATOM 24 O LYS A 1 -5.220 -1.386 0.973 1.00 0.00 O +ATOM 25 N LYS A 2 -6.127 -2.368 -0.863 1.00 0.00 N +ATOM 26 H LYS A 2 -6.794 -3.059 -1.162 1.00 0.00 H +ATOM 27 CA LYS A 2 -5.310 -1.521 -1.885 1.00 0.00 C +ATOM 28 HA LYS A 2 -4.198 -1.408 -1.859 1.00 0.00 H +ATOM 29 CB LYS A 2 -5.049 -2.484 -3.112 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -4.464 -3.481 -2.850 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -5.946 -2.841 -3.451 1.00 0.00 H +ATOM 32 CG LYS A 2 -4.082 -1.912 -4.152 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -4.149 -0.996 -4.507 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -3.214 -2.124 -3.827 1.00 0.00 H +ATOM 35 CD LYS A 2 -4.324 -2.620 -5.522 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -4.575 -3.588 -5.212 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.078 -2.133 -6.215 1.00 0.00 H +ATOM 38 CE LYS A 2 -2.879 -2.480 -6.339 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.194 -2.840 -7.393 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -2.625 -1.414 -6.429 1.00 0.00 H +ATOM 41 NZ LYS A 2 -1.855 -3.238 -5.768 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -2.132 -4.136 -5.627 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -1.048 -2.967 -6.091 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -1.768 -3.210 -4.638 1.00 0.00 H +ATOM 45 C LYS A 2 -5.938 -0.126 -2.252 1.00 0.00 C +ATOM 46 O LYS A 2 -6.719 0.017 -3.200 1.00 0.00 O +ATOM 47 N LYS A 3 -5.505 0.881 -1.481 1.00 0.00 N +ATOM 48 H LYS A 3 -4.934 0.540 -0.813 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.305 2.397 -1.983 1.00 0.00 C +ATOM 50 HA LYS A 3 -6.156 2.495 -2.681 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.302 3.328 -0.723 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -6.300 3.778 -0.537 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -5.006 2.665 0.202 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.393 4.562 -0.811 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.223 4.304 -0.603 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -4.598 4.942 -1.765 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.692 5.515 0.459 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -5.659 5.993 0.339 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -4.700 4.905 1.388 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.543 6.562 0.769 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -3.854 6.975 1.758 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.749 5.780 0.869 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.255 7.456 -0.424 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -3.974 7.848 -0.729 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.511 8.051 -0.309 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -2.790 7.215 -1.229 1.00 0.00 H +ATOM 67 C LYS A 3 -4.122 2.350 -2.924 1.00 0.00 C +ATOM 68 O LYS A 3 -3.538 1.302 -2.969 1.00 0.00 O +ATOM 69 N LYS A 4 -3.778 3.487 -3.421 1.00 0.00 N +ATOM 70 H LYS A 4 -4.275 4.433 -3.492 1.00 0.00 H +ATOM 71 CA LYS A 4 -2.359 3.792 -3.966 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.910 2.848 -4.035 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.551 4.488 -5.352 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -3.125 3.692 -5.776 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.007 5.413 -5.323 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.385 4.767 -6.210 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.228 3.712 -6.753 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.628 5.252 -7.199 1.00 0.00 H +ATOM 79 CD LYS A 4 -0.099 5.585 -5.811 1.00 0.00 C +ATOM 80 HD2 LYS A 4 0.324 5.848 -6.748 1.00 0.00 H +ATOM 81 HD3 LYS A 4 -0.566 6.377 -5.116 1.00 0.00 H +ATOM 82 CE LYS A 4 0.864 4.736 -4.941 1.00 0.00 C +ATOM 83 HE2 LYS A 4 0.470 4.344 -3.920 1.00 0.00 H +ATOM 84 HE3 LYS A 4 1.119 3.850 -5.578 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.921 5.713 -4.527 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 1.595 6.680 -4.029 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.076 5.378 -3.566 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 2.656 5.711 -5.070 1.00 0.00 H +ATOM 89 C LYS A 4 -1.880 4.826 -2.834 1.00 0.00 C +ATOM 90 O LYS A 4 -2.399 5.837 -2.645 1.00 0.00 O +ATOM 91 N LYS A 5 -0.764 4.390 -2.120 1.00 0.00 N +ATOM 92 H LYS A 5 -0.032 3.672 -2.136 1.00 0.00 H +ATOM 93 CA LYS A 5 -0.306 5.145 -0.845 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.091 5.232 -0.252 1.00 0.00 H +ATOM 95 CB LYS A 5 0.819 4.400 0.008 1.00 0.00 C +ATOM 96 HB2 LYS A 5 0.574 3.398 0.092 1.00 0.00 H +ATOM 97 HB3 LYS A 5 1.712 4.519 -0.492 1.00 0.00 H +ATOM 98 CG LYS A 5 1.017 5.040 1.390 1.00 0.00 C +ATOM 99 HG2 LYS A 5 0.258 5.799 1.445 1.00 0.00 H +ATOM 100 HG3 LYS A 5 0.967 4.313 1.965 1.00 0.00 H +ATOM 101 CD LYS A 5 2.413 5.671 1.631 1.00 0.00 C +ATOM 102 HD2 LYS A 5 2.382 6.254 2.515 1.00 0.00 H +ATOM 103 HD3 LYS A 5 3.258 4.961 1.482 1.00 0.00 H +ATOM 104 CE LYS A 5 2.919 6.864 0.684 1.00 0.00 C +ATOM 105 HE2 LYS A 5 2.082 7.529 0.819 1.00 0.00 H +ATOM 106 HE3 LYS A 5 3.863 7.346 1.238 1.00 0.00 H +ATOM 107 NZ LYS A 5 3.037 6.802 -0.760 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 3.130 5.727 -1.190 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 2.334 7.133 -1.428 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 3.941 7.130 -1.000 1.00 0.00 H +ATOM 111 C LYS A 5 0.119 6.588 -1.181 1.00 0.00 C +ATOM 112 O LYS A 5 0.870 6.709 -2.172 1.00 0.00 O +ATOM 113 OXT LYS A 5 -0.622 7.448 -0.737 1.00 0.00 O +TER 114 LYS A 5 +ATOM 115 N MET B 1 3.226 -4.117 -1.293 1.00 0.00 N +ATOM 116 H MET B 1 2.578 -3.609 -0.795 1.00 0.00 H +ATOM 117 H2 MET B 1 3.073 -3.748 -2.240 1.00 0.00 H +ATOM 118 H3 MET B 1 4.063 -3.730 -1.159 1.00 0.00 H +ATOM 119 CA MET B 1 2.766 -5.526 -1.303 1.00 0.00 C +ATOM 120 HA MET B 1 3.403 -6.104 -2.089 1.00 0.00 H +ATOM 121 CB MET B 1 2.946 -6.310 0.061 1.00 0.00 C +ATOM 122 HB2 MET B 1 2.606 -7.317 -0.147 1.00 0.00 H +ATOM 123 HB3 MET B 1 3.988 -6.279 0.394 1.00 0.00 H +ATOM 124 CG MET B 1 2.352 -5.841 1.336 1.00 0.00 C +ATOM 125 HG2 MET B 1 2.513 -6.468 2.226 1.00 0.00 H +ATOM 126 HG3 MET B 1 2.688 -4.956 1.720 1.00 0.00 H +ATOM 127 SD MET B 1 0.495 -5.693 1.526 1.00 0.00 S +ATOM 128 CE MET B 1 0.344 -6.168 3.307 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.609 -5.380 4.019 1.00 0.00 H +ATOM 130 HE2 MET B 1 -0.916 -6.282 3.440 1.00 0.00 H +ATOM 131 HE3 MET B 1 0.866 -7.274 3.573 1.00 0.00 H +ATOM 132 C MET B 1 1.386 -5.540 -2.029 1.00 0.00 C +ATOM 133 O MET B 1 1.290 -4.987 -3.160 1.00 0.00 O +ATOM 134 N MET B 2 0.284 -6.133 -1.554 1.00 0.00 N +ATOM 135 H MET B 2 0.503 -6.567 -0.607 1.00 0.00 H +ATOM 136 CA MET B 2 -1.043 -6.090 -2.096 1.00 0.00 C +ATOM 137 HA MET B 2 -0.953 -6.518 -3.054 1.00 0.00 H +ATOM 138 CB MET B 2 -1.887 -7.062 -1.243 1.00 0.00 C +ATOM 139 HB2 MET B 2 -1.409 -7.975 -1.517 1.00 0.00 H +ATOM 140 HB3 MET B 2 -1.784 -6.620 -0.203 1.00 0.00 H +ATOM 141 CG MET B 2 -3.275 -7.375 -1.607 1.00 0.00 C +ATOM 142 HG2 MET B 2 -3.332 -7.534 -2.613 1.00 0.00 H +ATOM 143 HG3 MET B 2 -3.606 -8.411 -1.174 1.00 0.00 H +ATOM 144 SD MET B 2 -4.451 -6.022 -1.141 1.00 0.00 S +ATOM 145 CE MET B 2 -5.926 -6.766 -1.899 1.00 0.00 C +ATOM 146 HE1 MET B 2 -6.093 -7.801 -1.811 1.00 0.00 H +ATOM 147 HE2 MET B 2 -6.804 -6.288 -1.684 1.00 0.00 H +ATOM 148 HE3 MET B 2 -5.889 -6.871 -3.107 1.00 0.00 H +ATOM 149 C MET B 2 -1.591 -4.618 -2.107 1.00 0.00 C +ATOM 150 O MET B 2 -2.010 -4.206 -3.148 1.00 0.00 O +ATOM 151 N MET B 3 -1.263 -3.986 -0.988 1.00 0.00 N +ATOM 152 H MET B 3 -0.627 -4.482 -0.457 1.00 0.00 H +ATOM 153 CA MET B 3 -1.276 -2.555 -0.876 1.00 0.00 C +ATOM 154 HA MET B 3 -1.571 -2.003 -1.762 1.00 0.00 H +ATOM 155 CB MET B 3 -2.174 -2.188 0.291 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.343 -1.100 0.384 1.00 0.00 H +ATOM 157 HB3 MET B 3 -3.094 -2.777 0.294 1.00 0.00 H +ATOM 158 CG MET B 3 -1.545 -2.552 1.634 1.00 0.00 C +ATOM 159 HG2 MET B 3 -0.835 -3.432 1.532 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.184 -1.628 2.095 1.00 0.00 H +ATOM 161 SD MET B 3 -2.704 -3.208 2.870 1.00 0.00 S +ATOM 162 CE MET B 3 -1.806 -2.984 4.462 1.00 0.00 C +ATOM 163 HE1 MET B 3 -1.029 -3.711 4.475 1.00 0.00 H +ATOM 164 HE2 MET B 3 -1.549 -2.069 4.533 1.00 0.00 H +ATOM 165 HE3 MET B 3 -2.529 -3.240 5.292 1.00 0.00 H +ATOM 166 C MET B 3 0.194 -1.983 -0.623 1.00 0.00 C +ATOM 167 O MET B 3 0.898 -2.794 -0.139 1.00 0.00 O +ATOM 168 N MET B 4 0.710 -0.780 -0.876 1.00 0.00 N +ATOM 169 H MET B 4 1.724 -0.818 -0.924 1.00 0.00 H +ATOM 170 CA MET B 4 -0.010 0.427 -1.406 1.00 0.00 C +ATOM 171 HA MET B 4 0.761 1.261 -1.496 1.00 0.00 H +ATOM 172 CB MET B 4 -0.682 0.376 -2.828 1.00 0.00 C +ATOM 173 HB2 MET B 4 -1.631 -0.079 -2.701 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.013 1.357 -2.994 1.00 0.00 H +ATOM 175 CG MET B 4 0.175 -0.094 -3.846 1.00 0.00 C +ATOM 176 HG2 MET B 4 -0.332 0.125 -4.792 1.00 0.00 H +ATOM 177 HG3 MET B 4 1.147 0.465 -3.889 1.00 0.00 H +ATOM 178 SD MET B 4 0.498 -1.918 -3.995 1.00 0.00 S +ATOM 179 CE MET B 4 1.463 -1.905 -5.441 1.00 0.00 C +ATOM 180 HE1 MET B 4 2.400 -1.177 -5.442 1.00 0.00 H +ATOM 181 HE2 MET B 4 1.920 -2.816 -5.541 1.00 0.00 H +ATOM 182 HE3 MET B 4 0.792 -1.674 -6.348 1.00 0.00 H +ATOM 183 C MET B 4 -0.930 1.119 -0.305 1.00 0.00 C +ATOM 184 O MET B 4 -1.829 1.883 -0.598 1.00 0.00 O +ATOM 185 N MET B 5 -0.770 0.896 0.943 1.00 0.00 N +ATOM 186 H MET B 5 -0.081 0.253 1.297 1.00 0.00 H +ATOM 187 CA MET B 5 -1.488 1.516 2.042 1.00 0.00 C +ATOM 188 HA MET B 5 -1.635 2.546 2.293 1.00 0.00 H +ATOM 189 CB MET B 5 -2.944 0.989 2.069 1.00 0.00 C +ATOM 190 HB2 MET B 5 -3.469 0.915 1.125 1.00 0.00 H +ATOM 191 HB3 MET B 5 -2.794 0.006 2.308 1.00 0.00 H +ATOM 192 CG MET B 5 -3.831 1.794 3.000 1.00 0.00 C +ATOM 193 HG2 MET B 5 -3.483 1.516 3.977 1.00 0.00 H +ATOM 194 HG3 MET B 5 -3.688 2.742 2.775 1.00 0.00 H +ATOM 195 SD MET B 5 -5.619 1.534 2.792 1.00 0.00 S +ATOM 196 CE MET B 5 -6.273 3.168 3.421 1.00 0.00 C +ATOM 197 HE1 MET B 5 -6.286 3.771 2.724 1.00 0.00 H +ATOM 198 HE2 MET B 5 -7.086 2.984 3.991 1.00 0.00 H +ATOM 199 HE3 MET B 5 -5.442 3.471 3.889 1.00 0.00 H +ATOM 200 C MET B 5 -0.835 1.372 3.481 1.00 0.00 C +ATOM 201 O MET B 5 -0.303 0.210 3.682 1.00 0.00 O +ATOM 202 OXT MET B 5 -1.077 2.192 4.432 1.00 0.00 O +TER 203 MET B 5 +ATOM 204 N PHE C 1 -0.492 0.504 6.496 1.00 0.00 N +ATOM 205 H PHE C 1 -0.469 1.466 6.241 1.00 0.00 H +ATOM 206 H2 PHE C 1 -0.785 0.328 7.379 1.00 0.00 H +ATOM 207 H3 PHE C 1 -1.246 0.056 5.966 1.00 0.00 H +ATOM 208 CA PHE C 1 0.881 -0.013 6.428 1.00 0.00 C +ATOM 209 HA PHE C 1 1.345 0.223 5.457 1.00 0.00 H +ATOM 210 CB PHE C 1 1.842 0.814 7.353 1.00 0.00 C +ATOM 211 HB2 PHE C 1 1.212 1.283 8.153 1.00 0.00 H +ATOM 212 HB3 PHE C 1 2.598 0.148 7.869 1.00 0.00 H +ATOM 213 CG PHE C 1 2.435 2.027 6.753 1.00 0.00 C +ATOM 214 CD1 PHE C 1 1.553 3.016 6.177 1.00 0.00 C +ATOM 215 HD1 PHE C 1 0.503 2.875 6.265 1.00 0.00 H +ATOM 216 CE1 PHE C 1 2.040 4.168 5.545 1.00 0.00 C +ATOM 217 HE1 PHE C 1 1.556 5.118 5.079 1.00 0.00 H +ATOM 218 CZ PHE C 1 3.433 4.278 5.317 1.00 0.00 C +ATOM 219 HZ PHE C 1 4.072 5.059 4.855 1.00 0.00 H +ATOM 220 CE2 PHE C 1 4.321 3.286 5.843 1.00 0.00 C +ATOM 221 HE2 PHE C 1 5.396 3.400 5.848 1.00 0.00 H +ATOM 222 CD2 PHE C 1 3.824 2.155 6.578 1.00 0.00 C +ATOM 223 HD2 PHE C 1 4.462 1.524 7.046 1.00 0.00 H +ATOM 224 C PHE C 1 0.857 -1.582 6.638 1.00 0.00 C +ATOM 225 O PHE C 1 -0.050 -2.042 7.338 1.00 0.00 O +ATOM 226 N PHE C 2 1.857 -2.265 6.107 1.00 0.00 N +ATOM 227 H PHE C 2 1.825 -3.297 6.485 1.00 0.00 H +ATOM 228 CA PHE C 2 2.843 -1.867 5.085 1.00 0.00 C +ATOM 229 HA PHE C 2 2.891 -0.680 5.189 1.00 0.00 H +ATOM 230 CB PHE C 2 4.125 -2.483 5.260 1.00 0.00 C +ATOM 231 HB2 PHE C 2 4.936 -1.703 4.797 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.522 -2.367 6.269 1.00 0.00 H +ATOM 233 CG PHE C 2 4.220 -4.100 4.863 1.00 0.00 C +ATOM 234 CD1 PHE C 2 4.790 -4.395 3.705 1.00 0.00 C +ATOM 235 HD1 PHE C 2 5.274 -3.621 3.095 1.00 0.00 H +ATOM 236 CE1 PHE C 2 4.847 -5.827 3.363 1.00 0.00 C +ATOM 237 HE1 PHE C 2 5.472 -6.145 2.555 1.00 0.00 H +ATOM 238 CZ PHE C 2 4.273 -6.841 4.229 1.00 0.00 C +ATOM 239 HZ PHE C 2 4.403 -7.853 3.891 1.00 0.00 H +ATOM 240 CE2 PHE C 2 3.707 -6.340 5.341 1.00 0.00 C +ATOM 241 HE2 PHE C 2 3.150 -6.920 6.087 1.00 0.00 H +ATOM 242 CD2 PHE C 2 3.625 -4.971 5.782 1.00 0.00 C +ATOM 243 HD2 PHE C 2 3.195 -4.525 6.591 1.00 0.00 H +ATOM 244 C PHE C 2 2.106 -2.041 3.703 1.00 0.00 C +ATOM 245 O PHE C 2 1.462 -3.102 3.383 1.00 0.00 O +ATOM 246 N PHE C 3 1.938 -0.991 2.797 1.00 0.00 N +ATOM 247 H PHE C 3 1.135 -1.252 2.206 1.00 0.00 H +ATOM 248 CA PHE C 3 3.055 -0.191 2.096 1.00 0.00 C +ATOM 249 HA PHE C 3 2.441 0.483 1.515 1.00 0.00 H +ATOM 250 CB PHE C 3 3.645 0.793 3.147 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.009 1.587 3.587 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.301 0.358 3.911 1.00 0.00 H +ATOM 253 CG PHE C 3 4.737 1.677 2.336 1.00 0.00 C +ATOM 254 CD1 PHE C 3 4.141 2.526 1.341 1.00 0.00 C +ATOM 255 HD1 PHE C 3 3.062 2.716 1.214 1.00 0.00 H +ATOM 256 CE1 PHE C 3 5.079 3.299 0.559 1.00 0.00 C +ATOM 257 HE1 PHE C 3 4.874 3.913 -0.310 1.00 0.00 H +ATOM 258 CZ PHE C 3 6.411 3.268 0.788 1.00 0.00 C +ATOM 259 HZ PHE C 3 7.129 3.930 0.307 1.00 0.00 H +ATOM 260 CE2 PHE C 3 6.922 2.539 1.891 1.00 0.00 C +ATOM 261 HE2 PHE C 3 7.948 2.483 2.019 1.00 0.00 H +ATOM 262 CD2 PHE C 3 6.025 1.837 2.746 1.00 0.00 C +ATOM 263 HD2 PHE C 3 6.279 1.238 3.583 1.00 0.00 H +ATOM 264 C PHE C 3 3.925 -0.867 1.042 1.00 0.00 C +ATOM 265 O PHE C 3 3.676 -2.059 0.665 1.00 0.00 O +ATOM 266 N PHE C 4 4.885 -0.133 0.369 1.00 0.00 N +ATOM 267 H PHE C 4 5.335 0.661 0.738 1.00 0.00 H +ATOM 268 CA PHE C 4 5.278 -0.364 -1.026 1.00 0.00 C +ATOM 269 HA PHE C 4 5.935 0.462 -1.333 1.00 0.00 H +ATOM 270 CB PHE C 4 6.305 -1.408 -1.153 1.00 0.00 C +ATOM 271 HB2 PHE C 4 5.787 -2.360 -0.883 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.613 -1.604 -2.217 1.00 0.00 H +ATOM 273 CG PHE C 4 7.309 -1.468 -0.066 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.400 -0.616 0.071 1.00 0.00 C +ATOM 275 HD1 PHE C 4 8.641 0.022 -0.614 1.00 0.00 H +ATOM 276 CE1 PHE C 4 9.194 -0.614 1.234 1.00 0.00 C +ATOM 277 HE1 PHE C 4 10.036 0.156 1.261 1.00 0.00 H +ATOM 278 CZ PHE C 4 8.971 -1.512 2.265 1.00 0.00 C +ATOM 279 HZ PHE C 4 9.718 -1.644 3.003 1.00 0.00 H +ATOM 280 CE2 PHE C 4 7.893 -2.378 2.139 1.00 0.00 C +ATOM 281 HE2 PHE C 4 7.604 -2.886 2.967 1.00 0.00 H +ATOM 282 CD2 PHE C 4 7.046 -2.291 1.097 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.996 -2.774 0.988 1.00 0.00 H +ATOM 284 C PHE C 4 4.145 -0.445 -2.021 1.00 0.00 C +ATOM 285 O PHE C 4 3.631 -1.490 -2.253 1.00 0.00 O +ATOM 286 N PHE C 5 3.655 0.766 -2.635 1.00 0.00 N +ATOM 287 H PHE C 5 2.984 0.552 -3.181 1.00 0.00 H +ATOM 288 CA PHE C 5 4.127 2.154 -2.549 1.00 0.00 C +ATOM 289 HA PHE C 5 4.649 2.208 -1.722 1.00 0.00 H +ATOM 290 CB PHE C 5 5.143 2.472 -3.759 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.509 2.581 -4.631 1.00 0.00 H +ATOM 292 HB3 PHE C 5 5.640 3.468 -3.730 1.00 0.00 H +ATOM 293 CG PHE C 5 6.270 1.636 -4.074 1.00 0.00 C +ATOM 294 CD1 PHE C 5 7.593 1.907 -3.593 1.00 0.00 C +ATOM 295 HD1 PHE C 5 7.770 2.858 -3.222 1.00 0.00 H +ATOM 296 CE1 PHE C 5 8.585 0.978 -3.831 1.00 0.00 C +ATOM 297 HE1 PHE C 5 9.574 1.152 -3.292 1.00 0.00 H +ATOM 298 CZ PHE C 5 8.376 -0.196 -4.632 1.00 0.00 C +ATOM 299 HZ PHE C 5 9.217 -0.888 -4.766 1.00 0.00 H +ATOM 300 CE2 PHE C 5 7.116 -0.424 -5.137 1.00 0.00 C +ATOM 301 HE2 PHE C 5 6.808 -1.293 -5.644 1.00 0.00 H +ATOM 302 CD2 PHE C 5 6.025 0.318 -4.702 1.00 0.00 C +ATOM 303 HD2 PHE C 5 5.041 -0.079 -4.929 1.00 0.00 H +ATOM 304 C PHE C 5 2.953 3.177 -2.682 1.00 0.00 C +ATOM 305 O PHE C 5 1.857 2.823 -2.994 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.289 4.350 -2.389 1.00 0.00 O +TER 307 PHE C 5 +ENDMDL +MODEL 2 +ATOM 1 N LYS A 1 -5.703 -4.409 1.558 1.00 0.00 N +ATOM 2 H LYS A 1 -5.417 -4.885 0.694 1.00 0.00 H +ATOM 3 H2 LYS A 1 -6.071 -5.143 2.090 1.00 0.00 H +ATOM 4 H3 LYS A 1 -4.899 -3.886 1.980 1.00 0.00 H +ATOM 5 CA LYS A 1 -6.642 -3.362 1.331 1.00 0.00 C +ATOM 6 HA LYS A 1 -7.436 -3.804 0.725 1.00 0.00 H +ATOM 7 CB LYS A 1 -7.262 -2.709 2.544 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -7.728 -3.487 3.205 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -6.460 -2.154 3.112 1.00 0.00 H +ATOM 10 CG LYS A 1 -8.341 -1.702 2.097 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -7.832 -0.880 1.691 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.963 -2.177 1.429 1.00 0.00 H +ATOM 13 CD LYS A 1 -9.104 -1.221 3.345 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.586 -2.014 3.855 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.525 -0.707 4.123 1.00 0.00 H +ATOM 16 CE LYS A 1 -10.277 -0.358 2.977 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -10.023 0.346 2.198 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -11.127 -0.970 2.620 1.00 0.00 H +ATOM 19 NZ LYS A 1 -10.726 0.397 4.143 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -10.678 -0.170 5.031 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -10.125 1.190 4.361 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -11.624 0.642 4.054 1.00 0.00 H +ATOM 23 C LYS A 1 -5.969 -2.281 0.481 1.00 0.00 C +ATOM 24 O LYS A 1 -5.078 -1.604 0.986 1.00 0.00 O +ATOM 25 N LYS A 2 -6.130 -2.369 -0.865 1.00 0.00 N +ATOM 26 H LYS A 2 -6.928 -2.855 -1.323 1.00 0.00 H +ATOM 27 CA LYS A 2 -5.394 -1.549 -1.792 1.00 0.00 C +ATOM 28 HA LYS A 2 -4.410 -1.306 -1.539 1.00 0.00 H +ATOM 29 CB LYS A 2 -5.295 -2.303 -3.150 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -5.457 -3.361 -3.162 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -6.258 -2.031 -3.703 1.00 0.00 H +ATOM 32 CG LYS A 2 -4.041 -1.935 -3.909 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -4.128 -0.843 -4.136 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -3.205 -2.212 -3.283 1.00 0.00 H +ATOM 35 CD LYS A 2 -4.056 -2.749 -5.272 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -3.986 -3.874 -4.984 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.005 -2.724 -5.777 1.00 0.00 H +ATOM 38 CE LYS A 2 -2.961 -2.235 -6.126 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.239 -2.361 -7.123 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -2.711 -1.113 -6.056 1.00 0.00 H +ATOM 41 NZ LYS A 2 -1.740 -3.106 -5.910 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -1.946 -4.120 -6.015 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -0.854 -2.858 -6.515 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -1.366 -3.183 -4.983 1.00 0.00 H +ATOM 45 C LYS A 2 -6.102 -0.114 -1.961 1.00 0.00 C +ATOM 46 O LYS A 2 -7.248 -0.128 -2.370 1.00 0.00 O +ATOM 47 N LYS A 3 -5.288 0.923 -1.601 1.00 0.00 N +ATOM 48 H LYS A 3 -4.449 0.692 -1.167 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.308 2.254 -2.265 1.00 0.00 C +ATOM 50 HA LYS A 3 -6.111 2.421 -2.954 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.489 3.350 -1.193 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -6.344 3.927 -1.401 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -5.456 2.865 -0.253 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.445 4.438 -0.893 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.544 3.827 -0.705 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -4.334 5.112 -1.739 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.893 5.272 0.396 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -5.888 5.806 0.306 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -4.905 4.619 1.324 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.832 6.415 0.730 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -4.114 7.190 1.499 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -3.114 5.966 1.391 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.230 6.998 -0.429 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -3.515 8.022 -0.465 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.227 7.104 -0.354 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -3.342 6.626 -1.368 1.00 0.00 H +ATOM 67 C LYS A 3 -3.979 2.295 -3.134 1.00 0.00 C +ATOM 68 O LYS A 3 -3.396 1.258 -3.454 1.00 0.00 O +ATOM 69 N LYS A 4 -3.505 3.491 -3.563 1.00 0.00 N +ATOM 70 H LYS A 4 -4.216 4.234 -3.402 1.00 0.00 H +ATOM 71 CA LYS A 4 -2.057 3.729 -3.839 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.541 2.762 -3.970 1.00 0.00 H +ATOM 73 CB LYS A 4 -1.908 4.556 -5.160 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.456 4.069 -5.962 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -2.297 5.589 -5.090 1.00 0.00 H +ATOM 76 CG LYS A 4 -0.492 4.487 -5.725 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -0.151 3.416 -5.685 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -0.570 4.866 -6.715 1.00 0.00 H +ATOM 79 CD LYS A 4 0.545 5.463 -5.132 1.00 0.00 C +ATOM 80 HD2 LYS A 4 1.053 6.031 -5.937 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.073 6.153 -4.505 1.00 0.00 H +ATOM 82 CE LYS A 4 1.586 4.684 -4.319 1.00 0.00 C +ATOM 83 HE2 LYS A 4 0.969 4.242 -3.507 1.00 0.00 H +ATOM 84 HE3 LYS A 4 2.119 3.831 -4.869 1.00 0.00 H +ATOM 85 NZ LYS A 4 2.711 5.461 -3.770 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 2.466 6.117 -2.896 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 3.243 4.840 -3.234 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 3.257 5.885 -4.459 1.00 0.00 H +ATOM 89 C LYS A 4 -1.595 4.633 -2.696 1.00 0.00 C +ATOM 90 O LYS A 4 -2.211 5.729 -2.440 1.00 0.00 O +ATOM 91 N LYS A 5 -0.621 4.249 -1.840 1.00 0.00 N +ATOM 92 H LYS A 5 -0.104 3.365 -2.162 1.00 0.00 H +ATOM 93 CA LYS A 5 -0.182 5.007 -0.655 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.019 5.049 0.028 1.00 0.00 H +ATOM 95 CB LYS A 5 0.848 4.315 0.189 1.00 0.00 C +ATOM 96 HB2 LYS A 5 0.535 3.262 0.330 1.00 0.00 H +ATOM 97 HB3 LYS A 5 1.806 4.343 -0.237 1.00 0.00 H +ATOM 98 CG LYS A 5 1.002 4.875 1.658 1.00 0.00 C +ATOM 99 HG2 LYS A 5 0.133 5.280 1.984 1.00 0.00 H +ATOM 100 HG3 LYS A 5 1.181 3.947 2.227 1.00 0.00 H +ATOM 101 CD LYS A 5 2.311 5.671 1.992 1.00 0.00 C +ATOM 102 HD2 LYS A 5 2.264 5.839 3.044 1.00 0.00 H +ATOM 103 HD3 LYS A 5 3.137 5.044 1.720 1.00 0.00 H +ATOM 104 CE LYS A 5 2.502 7.075 1.396 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.563 7.560 1.246 1.00 0.00 H +ATOM 106 HE3 LYS A 5 3.205 7.732 1.962 1.00 0.00 H +ATOM 107 NZ LYS A 5 3.129 6.967 0.063 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 2.574 6.493 -0.645 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 3.456 7.838 -0.294 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 4.106 6.519 0.041 1.00 0.00 H +ATOM 111 C LYS A 5 0.184 6.474 -0.964 1.00 0.00 C +ATOM 112 O LYS A 5 1.199 6.611 -1.738 1.00 0.00 O +ATOM 113 OXT LYS A 5 -0.570 7.276 -0.435 1.00 0.00 O +TER 114 LYS A 5 +ATOM 115 N MET B 1 3.382 -4.321 -0.785 1.00 0.00 N +ATOM 116 H MET B 1 2.853 -4.052 0.072 1.00 0.00 H +ATOM 117 H2 MET B 1 3.180 -3.593 -1.525 1.00 0.00 H +ATOM 118 H3 MET B 1 4.298 -4.144 -0.495 1.00 0.00 H +ATOM 119 CA MET B 1 2.827 -5.688 -1.059 1.00 0.00 C +ATOM 120 HA MET B 1 3.534 -6.274 -1.752 1.00 0.00 H +ATOM 121 CB MET B 1 2.900 -6.715 0.168 1.00 0.00 C +ATOM 122 HB2 MET B 1 2.470 -7.679 -0.124 1.00 0.00 H +ATOM 123 HB3 MET B 1 4.036 -6.790 0.426 1.00 0.00 H +ATOM 124 CG MET B 1 2.130 -6.218 1.420 1.00 0.00 C +ATOM 125 HG2 MET B 1 2.505 -6.931 2.273 1.00 0.00 H +ATOM 126 HG3 MET B 1 2.469 -5.288 1.744 1.00 0.00 H +ATOM 127 SD MET B 1 0.333 -6.529 1.485 1.00 0.00 S +ATOM 128 CE MET B 1 -0.194 -5.829 3.101 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.353 -4.988 3.343 1.00 0.00 H +ATOM 130 HE2 MET B 1 -1.271 -5.489 2.996 1.00 0.00 H +ATOM 131 HE3 MET B 1 -0.110 -6.768 3.722 1.00 0.00 H +ATOM 132 C MET B 1 1.541 -5.492 -1.853 1.00 0.00 C +ATOM 133 O MET B 1 1.468 -4.602 -2.702 1.00 0.00 O +ATOM 134 N MET B 2 0.512 -6.273 -1.595 1.00 0.00 N +ATOM 135 H MET B 2 0.554 -7.031 -0.955 1.00 0.00 H +ATOM 136 CA MET B 2 -0.838 -6.198 -2.214 1.00 0.00 C +ATOM 137 HA MET B 2 -0.845 -6.595 -3.270 1.00 0.00 H +ATOM 138 CB MET B 2 -1.816 -7.156 -1.539 1.00 0.00 C +ATOM 139 HB2 MET B 2 -1.549 -8.191 -1.795 1.00 0.00 H +ATOM 140 HB3 MET B 2 -1.741 -7.048 -0.377 1.00 0.00 H +ATOM 141 CG MET B 2 -3.281 -7.071 -1.931 1.00 0.00 C +ATOM 142 HG2 MET B 2 -3.392 -6.829 -3.025 1.00 0.00 H +ATOM 143 HG3 MET B 2 -3.641 -8.088 -1.936 1.00 0.00 H +ATOM 144 SD MET B 2 -4.281 -5.897 -0.930 1.00 0.00 S +ATOM 145 CE MET B 2 -5.763 -5.851 -2.046 1.00 0.00 C +ATOM 146 HE1 MET B 2 -6.246 -6.801 -1.822 1.00 0.00 H +ATOM 147 HE2 MET B 2 -6.417 -5.058 -1.844 1.00 0.00 H +ATOM 148 HE3 MET B 2 -5.527 -5.734 -3.011 1.00 0.00 H +ATOM 149 C MET B 2 -1.435 -4.747 -2.145 1.00 0.00 C +ATOM 150 O MET B 2 -1.828 -4.167 -3.192 1.00 0.00 O +ATOM 151 N MET B 3 -1.267 -4.126 -1.014 1.00 0.00 N +ATOM 152 H MET B 3 -0.745 -4.673 -0.357 1.00 0.00 H +ATOM 153 CA MET B 3 -1.225 -2.728 -0.836 1.00 0.00 C +ATOM 154 HA MET B 3 -1.643 -2.460 -1.722 1.00 0.00 H +ATOM 155 CB MET B 3 -2.264 -2.378 0.201 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.436 -1.354 0.212 1.00 0.00 H +ATOM 157 HB3 MET B 3 -3.137 -2.916 -0.005 1.00 0.00 H +ATOM 158 CG MET B 3 -1.811 -2.747 1.634 1.00 0.00 C +ATOM 159 HG2 MET B 3 -1.073 -3.550 1.491 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.257 -1.928 2.124 1.00 0.00 H +ATOM 161 SD MET B 3 -3.020 -3.412 2.827 1.00 0.00 S +ATOM 162 CE MET B 3 -2.159 -2.985 4.379 1.00 0.00 C +ATOM 163 HE1 MET B 3 -2.732 -2.213 4.864 1.00 0.00 H +ATOM 164 HE2 MET B 3 -2.138 -3.807 5.025 1.00 0.00 H +ATOM 165 HE3 MET B 3 -1.147 -2.784 4.177 1.00 0.00 H +ATOM 166 C MET B 3 0.204 -2.223 -0.624 1.00 0.00 C +ATOM 167 O MET B 3 1.087 -3.060 -0.212 1.00 0.00 O +ATOM 168 N MET B 4 0.637 -0.979 -0.975 1.00 0.00 N +ATOM 169 H MET B 4 1.671 -0.852 -1.083 1.00 0.00 H +ATOM 170 CA MET B 4 -0.110 0.221 -1.289 1.00 0.00 C +ATOM 171 HA MET B 4 0.665 0.951 -1.106 1.00 0.00 H +ATOM 172 CB MET B 4 -0.496 0.155 -2.811 1.00 0.00 C +ATOM 173 HB2 MET B 4 -1.264 -0.616 -2.984 1.00 0.00 H +ATOM 174 HB3 MET B 4 -0.946 1.107 -3.048 1.00 0.00 H +ATOM 175 CG MET B 4 0.575 -0.176 -3.843 1.00 0.00 C +ATOM 176 HG2 MET B 4 0.448 0.356 -4.772 1.00 0.00 H +ATOM 177 HG3 MET B 4 1.504 -0.011 -3.356 1.00 0.00 H +ATOM 178 SD MET B 4 0.583 -1.906 -4.201 1.00 0.00 S +ATOM 179 CE MET B 4 2.127 -2.037 -5.138 1.00 0.00 C +ATOM 180 HE1 MET B 4 2.830 -1.437 -4.667 1.00 0.00 H +ATOM 181 HE2 MET B 4 2.496 -3.079 -4.967 1.00 0.00 H +ATOM 182 HE3 MET B 4 2.078 -1.708 -6.171 1.00 0.00 H +ATOM 183 C MET B 4 -1.203 0.748 -0.284 1.00 0.00 C +ATOM 184 O MET B 4 -2.247 1.298 -0.713 1.00 0.00 O +ATOM 185 N MET B 5 -0.969 0.539 1.068 1.00 0.00 N +ATOM 186 H MET B 5 -0.172 0.031 1.443 1.00 0.00 H +ATOM 187 CA MET B 5 -1.758 1.296 2.047 1.00 0.00 C +ATOM 188 HA MET B 5 -1.857 2.397 1.767 1.00 0.00 H +ATOM 189 CB MET B 5 -3.220 0.802 2.073 1.00 0.00 C +ATOM 190 HB2 MET B 5 -3.677 0.669 1.015 1.00 0.00 H +ATOM 191 HB3 MET B 5 -3.221 -0.175 2.546 1.00 0.00 H +ATOM 192 CG MET B 5 -4.136 1.694 2.973 1.00 0.00 C +ATOM 193 HG2 MET B 5 -3.687 1.750 3.979 1.00 0.00 H +ATOM 194 HG3 MET B 5 -4.223 2.710 2.561 1.00 0.00 H +ATOM 195 SD MET B 5 -5.790 1.200 3.328 1.00 0.00 S +ATOM 196 CE MET B 5 -6.372 2.749 4.124 1.00 0.00 C +ATOM 197 HE1 MET B 5 -5.888 3.557 3.619 1.00 0.00 H +ATOM 198 HE2 MET B 5 -7.403 2.810 4.064 1.00 0.00 H +ATOM 199 HE3 MET B 5 -6.177 2.702 5.168 1.00 0.00 H +ATOM 200 C MET B 5 -1.075 1.156 3.415 1.00 0.00 C +ATOM 201 O MET B 5 -0.630 0.021 3.732 1.00 0.00 O +ATOM 202 OXT MET B 5 -0.967 2.196 4.159 1.00 0.00 O +TER 203 MET B 5 +ATOM 204 N PHE C 1 -0.689 0.596 6.376 1.00 0.00 N +ATOM 205 H PHE C 1 -0.766 1.447 5.750 1.00 0.00 H +ATOM 206 H2 PHE C 1 -1.000 0.742 7.321 1.00 0.00 H +ATOM 207 H3 PHE C 1 -1.296 -0.141 5.972 1.00 0.00 H +ATOM 208 CA PHE C 1 0.688 0.078 6.211 1.00 0.00 C +ATOM 209 HA PHE C 1 0.942 0.210 5.156 1.00 0.00 H +ATOM 210 CB PHE C 1 1.671 0.834 7.111 1.00 0.00 C +ATOM 211 HB2 PHE C 1 1.036 1.201 7.957 1.00 0.00 H +ATOM 212 HB3 PHE C 1 2.423 0.119 7.464 1.00 0.00 H +ATOM 213 CG PHE C 1 2.356 2.151 6.596 1.00 0.00 C +ATOM 214 CD1 PHE C 1 1.581 3.232 6.063 1.00 0.00 C +ATOM 215 HD1 PHE C 1 0.505 3.290 6.160 1.00 0.00 H +ATOM 216 CE1 PHE C 1 2.206 4.352 5.517 1.00 0.00 C +ATOM 217 HE1 PHE C 1 1.510 5.141 5.242 1.00 0.00 H +ATOM 218 CZ PHE C 1 3.649 4.391 5.511 1.00 0.00 C +ATOM 219 HZ PHE C 1 4.076 5.361 5.216 1.00 0.00 H +ATOM 220 CE2 PHE C 1 4.396 3.377 6.138 1.00 0.00 C +ATOM 221 HE2 PHE C 1 5.488 3.419 6.114 1.00 0.00 H +ATOM 222 CD2 PHE C 1 3.733 2.225 6.564 1.00 0.00 C +ATOM 223 HD2 PHE C 1 4.433 1.462 7.039 1.00 0.00 H +ATOM 224 C PHE C 1 0.783 -1.435 6.377 1.00 0.00 C +ATOM 225 O PHE C 1 -0.161 -2.018 6.863 1.00 0.00 O +ATOM 226 N PHE C 2 1.834 -2.041 5.908 1.00 0.00 N +ATOM 227 H PHE C 2 1.951 -3.021 6.166 1.00 0.00 H +ATOM 228 CA PHE C 2 2.717 -1.527 4.864 1.00 0.00 C +ATOM 229 HA PHE C 2 2.806 -0.471 4.801 1.00 0.00 H +ATOM 230 CB PHE C 2 4.131 -2.053 5.064 1.00 0.00 C +ATOM 231 HB2 PHE C 2 4.875 -1.521 4.344 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.516 -1.589 5.966 1.00 0.00 H +ATOM 233 CG PHE C 2 4.187 -3.539 4.982 1.00 0.00 C +ATOM 234 CD1 PHE C 2 4.493 -4.139 3.735 1.00 0.00 C +ATOM 235 HD1 PHE C 2 4.765 -3.514 2.939 1.00 0.00 H +ATOM 236 CE1 PHE C 2 4.565 -5.525 3.526 1.00 0.00 C +ATOM 237 HE1 PHE C 2 4.796 -5.887 2.524 1.00 0.00 H +ATOM 238 CZ PHE C 2 4.231 -6.391 4.633 1.00 0.00 C +ATOM 239 HZ PHE C 2 4.325 -7.433 4.547 1.00 0.00 H +ATOM 240 CE2 PHE C 2 3.949 -5.777 5.860 1.00 0.00 C +ATOM 241 HE2 PHE C 2 3.798 -6.340 6.754 1.00 0.00 H +ATOM 242 CD2 PHE C 2 3.978 -4.404 6.094 1.00 0.00 C +ATOM 243 HD2 PHE C 2 3.929 -3.912 7.065 1.00 0.00 H +ATOM 244 C PHE C 2 2.033 -1.820 3.459 1.00 0.00 C +ATOM 245 O PHE C 2 1.441 -2.791 3.225 1.00 0.00 O +ATOM 246 N PHE C 3 2.072 -0.943 2.446 1.00 0.00 N +ATOM 247 H PHE C 3 1.472 -1.268 1.699 1.00 0.00 H +ATOM 248 CA PHE C 3 3.074 -0.022 1.810 1.00 0.00 C +ATOM 249 HA PHE C 3 2.498 0.681 1.123 1.00 0.00 H +ATOM 250 CB PHE C 3 3.728 0.929 2.819 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.035 1.527 3.363 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.231 0.322 3.574 1.00 0.00 H +ATOM 253 CG PHE C 3 4.846 1.813 2.232 1.00 0.00 C +ATOM 254 CD1 PHE C 3 4.555 2.660 1.126 1.00 0.00 C +ATOM 255 HD1 PHE C 3 3.510 2.801 0.774 1.00 0.00 H +ATOM 256 CE1 PHE C 3 5.624 3.277 0.509 1.00 0.00 C +ATOM 257 HE1 PHE C 3 5.462 4.012 -0.268 1.00 0.00 H +ATOM 258 CZ PHE C 3 6.898 3.157 0.917 1.00 0.00 C +ATOM 259 HZ PHE C 3 7.687 3.732 0.539 1.00 0.00 H +ATOM 260 CE2 PHE C 3 7.252 2.222 1.909 1.00 0.00 C +ATOM 261 HE2 PHE C 3 8.263 2.116 2.267 1.00 0.00 H +ATOM 262 CD2 PHE C 3 6.204 1.534 2.566 1.00 0.00 C +ATOM 263 HD2 PHE C 3 6.417 0.813 3.284 1.00 0.00 H +ATOM 264 C PHE C 3 3.971 -0.896 0.925 1.00 0.00 C +ATOM 265 O PHE C 3 3.679 -2.130 0.774 1.00 0.00 O +ATOM 266 N PHE C 4 4.955 -0.256 0.277 1.00 0.00 N +ATOM 267 H PHE C 4 5.257 0.682 0.479 1.00 0.00 H +ATOM 268 CA PHE C 4 5.459 -0.774 -0.999 1.00 0.00 C +ATOM 269 HA PHE C 4 6.267 -0.139 -1.389 1.00 0.00 H +ATOM 270 CB PHE C 4 6.335 -2.040 -0.966 1.00 0.00 C +ATOM 271 HB2 PHE C 4 5.683 -2.931 -0.956 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.825 -1.998 -1.915 1.00 0.00 H +ATOM 273 CG PHE C 4 7.266 -2.209 0.271 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.213 -1.240 0.467 1.00 0.00 C +ATOM 275 HD1 PHE C 4 8.414 -0.503 -0.135 1.00 0.00 H +ATOM 276 CE1 PHE C 4 9.065 -1.312 1.614 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.906 -0.610 1.834 1.00 0.00 H +ATOM 278 CZ PHE C 4 8.835 -2.356 2.580 1.00 0.00 C +ATOM 279 HZ PHE C 4 9.483 -2.601 3.471 1.00 0.00 H +ATOM 280 CE2 PHE C 4 7.786 -3.271 2.404 1.00 0.00 C +ATOM 281 HE2 PHE C 4 7.684 -4.084 3.073 1.00 0.00 H +ATOM 282 CD2 PHE C 4 7.015 -3.283 1.197 1.00 0.00 C +ATOM 283 HD2 PHE C 4 6.231 -4.041 1.015 1.00 0.00 H +ATOM 284 C PHE C 4 4.260 -0.812 -2.052 1.00 0.00 C +ATOM 285 O PHE C 4 3.722 -1.866 -2.260 1.00 0.00 O +ATOM 286 N PHE C 5 3.865 0.319 -2.498 1.00 0.00 N +ATOM 287 H PHE C 5 3.333 0.194 -3.349 1.00 0.00 H +ATOM 288 CA PHE C 5 4.343 1.666 -2.358 1.00 0.00 C +ATOM 289 HA PHE C 5 4.932 1.772 -1.475 1.00 0.00 H +ATOM 290 CB PHE C 5 5.272 2.123 -3.459 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.782 2.274 -4.353 1.00 0.00 H +ATOM 292 HB3 PHE C 5 5.548 3.043 -3.147 1.00 0.00 H +ATOM 293 CG PHE C 5 6.537 1.317 -3.736 1.00 0.00 C +ATOM 294 CD1 PHE C 5 7.698 1.647 -2.986 1.00 0.00 C +ATOM 295 HD1 PHE C 5 7.623 2.402 -2.271 1.00 0.00 H +ATOM 296 CE1 PHE C 5 8.789 0.640 -2.983 1.00 0.00 C +ATOM 297 HE1 PHE C 5 9.649 0.773 -2.463 1.00 0.00 H +ATOM 298 CZ PHE C 5 8.652 -0.550 -3.672 1.00 0.00 C +ATOM 299 HZ PHE C 5 9.440 -1.282 -3.702 1.00 0.00 H +ATOM 300 CE2 PHE C 5 7.587 -0.729 -4.457 1.00 0.00 C +ATOM 301 HE2 PHE C 5 7.580 -1.621 -5.063 1.00 0.00 H +ATOM 302 CD2 PHE C 5 6.477 0.129 -4.453 1.00 0.00 C +ATOM 303 HD2 PHE C 5 5.582 -0.200 -4.926 1.00 0.00 H +ATOM 304 C PHE C 5 3.256 2.736 -2.113 1.00 0.00 C +ATOM 305 O PHE C 5 2.110 2.431 -2.333 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.658 3.922 -1.709 1.00 0.00 O +TER 307 PHE C 5 +ENDMDL +MODEL 3 +ATOM 1 N LYS A 1 -5.834 -4.369 1.629 1.00 0.00 N +ATOM 2 H LYS A 1 -5.167 -4.704 0.905 1.00 0.00 H +ATOM 3 H2 LYS A 1 -6.448 -5.106 1.794 1.00 0.00 H +ATOM 4 H3 LYS A 1 -5.435 -4.089 2.508 1.00 0.00 H +ATOM 5 CA LYS A 1 -6.728 -3.222 1.143 1.00 0.00 C +ATOM 6 HA LYS A 1 -7.462 -3.602 0.512 1.00 0.00 H +ATOM 7 CB LYS A 1 -7.421 -2.569 2.324 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -8.137 -3.302 2.688 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -6.597 -2.376 2.972 1.00 0.00 H +ATOM 10 CG LYS A 1 -8.097 -1.230 2.041 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -7.421 -0.448 1.643 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.846 -1.372 1.198 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.679 -0.595 3.252 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.401 -1.370 3.675 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -7.907 -0.402 3.981 1.00 0.00 H +ATOM 16 CE LYS A 1 -9.470 0.640 3.003 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -8.723 1.303 2.529 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -10.234 0.444 2.248 1.00 0.00 H +ATOM 19 NZ LYS A 1 -9.980 1.176 4.292 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -10.324 0.454 4.863 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -9.253 1.642 4.804 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -10.748 1.850 4.229 1.00 0.00 H +ATOM 23 C LYS A 1 -5.893 -2.200 0.313 1.00 0.00 C +ATOM 24 O LYS A 1 -4.955 -1.580 0.780 1.00 0.00 O +ATOM 25 N LYS A 2 -6.032 -2.099 -1.027 1.00 0.00 N +ATOM 26 H LYS A 2 -6.809 -2.529 -1.418 1.00 0.00 H +ATOM 27 CA LYS A 2 -5.229 -1.350 -1.930 1.00 0.00 C +ATOM 28 HA LYS A 2 -4.205 -1.363 -1.580 1.00 0.00 H +ATOM 29 CB LYS A 2 -5.132 -2.208 -3.277 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -4.717 -3.202 -3.216 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -6.142 -2.262 -3.662 1.00 0.00 H +ATOM 32 CG LYS A 2 -4.112 -1.647 -4.297 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -4.397 -0.548 -4.444 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -3.122 -1.785 -3.885 1.00 0.00 H +ATOM 35 CD LYS A 2 -4.086 -2.415 -5.636 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -4.074 -3.488 -5.355 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -4.980 -2.110 -6.179 1.00 0.00 H +ATOM 38 CE LYS A 2 -2.796 -1.996 -6.322 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -2.919 -1.777 -7.422 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -2.440 -1.049 -5.934 1.00 0.00 H +ATOM 41 NZ LYS A 2 -1.675 -3.007 -6.189 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -1.673 -3.844 -6.839 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -0.761 -2.536 -6.305 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -1.629 -3.436 -5.285 1.00 0.00 H +ATOM 45 C LYS A 2 -5.638 0.078 -2.334 1.00 0.00 C +ATOM 46 O LYS A 2 -6.780 0.299 -2.687 1.00 0.00 O +ATOM 47 N LYS A 3 -4.671 1.002 -2.438 1.00 0.00 N +ATOM 48 H LYS A 3 -3.709 0.762 -2.194 1.00 0.00 H +ATOM 49 CA LYS A 3 -4.800 2.356 -3.099 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.591 2.307 -3.922 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.168 3.472 -2.087 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.407 4.371 -2.632 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -6.160 3.300 -1.680 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.202 3.883 -0.923 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -4.134 2.981 -0.365 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -3.277 4.169 -1.352 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.722 5.068 -0.037 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -5.381 5.758 -0.610 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -5.368 4.623 0.732 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.645 5.934 0.657 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -4.138 6.433 1.484 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.903 5.255 1.056 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.034 6.955 -0.322 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -3.646 7.815 -0.460 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.215 7.303 0.128 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -2.645 6.688 -1.207 1.00 0.00 H +ATOM 67 C LYS A 3 -3.449 2.543 -3.849 1.00 0.00 C +ATOM 68 O LYS A 3 -2.733 1.602 -4.172 1.00 0.00 O +ATOM 69 N LYS A 4 -3.109 3.851 -4.049 1.00 0.00 N +ATOM 70 H LYS A 4 -3.739 4.604 -3.845 1.00 0.00 H +ATOM 71 CA LYS A 4 -1.711 4.148 -4.350 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.131 3.213 -4.439 1.00 0.00 H +ATOM 73 CB LYS A 4 -1.581 4.970 -5.639 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.217 4.497 -6.483 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -1.998 5.978 -5.481 1.00 0.00 H +ATOM 76 CG LYS A 4 -0.083 4.997 -6.021 1.00 0.00 C +ATOM 77 HG2 LYS A 4 0.296 3.998 -6.187 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -0.021 5.555 -7.002 1.00 0.00 H +ATOM 79 CD LYS A 4 0.973 5.774 -5.181 1.00 0.00 C +ATOM 80 HD2 LYS A 4 1.548 6.440 -5.820 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.428 6.272 -4.401 1.00 0.00 H +ATOM 82 CE LYS A 4 1.928 4.769 -4.511 1.00 0.00 C +ATOM 83 HE2 LYS A 4 1.384 3.959 -4.171 1.00 0.00 H +ATOM 84 HE3 LYS A 4 2.689 4.412 -5.239 1.00 0.00 H +ATOM 85 NZ LYS A 4 2.711 5.388 -3.389 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 2.159 5.467 -2.548 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 3.491 4.819 -2.980 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 3.173 6.294 -3.621 1.00 0.00 H +ATOM 89 C LYS A 4 -1.296 4.803 -3.056 1.00 0.00 C +ATOM 90 O LYS A 4 -1.774 5.860 -2.711 1.00 0.00 O +ATOM 91 N LYS A 5 -0.327 4.237 -2.311 1.00 0.00 N +ATOM 92 H LYS A 5 0.113 3.322 -2.606 1.00 0.00 H +ATOM 93 CA LYS A 5 -0.154 4.746 -0.955 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.174 4.811 -0.499 1.00 0.00 H +ATOM 95 CB LYS A 5 0.546 3.734 -0.032 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -0.084 2.838 -0.057 1.00 0.00 H +ATOM 97 HB3 LYS A 5 1.592 3.474 -0.330 1.00 0.00 H +ATOM 98 CG LYS A 5 0.471 4.080 1.493 1.00 0.00 C +ATOM 99 HG2 LYS A 5 0.082 5.041 1.751 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -0.164 3.343 2.000 1.00 0.00 H +ATOM 101 CD LYS A 5 1.726 3.953 2.315 1.00 0.00 C +ATOM 102 HD2 LYS A 5 1.437 3.864 3.348 1.00 0.00 H +ATOM 103 HD3 LYS A 5 2.292 3.131 1.926 1.00 0.00 H +ATOM 104 CE LYS A 5 2.719 5.092 2.224 1.00 0.00 C +ATOM 105 HE2 LYS A 5 2.114 6.045 2.516 1.00 0.00 H +ATOM 106 HE3 LYS A 5 3.464 4.914 3.026 1.00 0.00 H +ATOM 107 NZ LYS A 5 3.273 5.269 0.895 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 2.425 5.723 0.385 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 4.083 5.858 0.799 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 3.486 4.462 0.348 1.00 0.00 H +ATOM 111 C LYS A 5 0.375 6.157 -0.864 1.00 0.00 C +ATOM 112 O LYS A 5 1.606 6.249 -1.100 1.00 0.00 O +ATOM 113 OXT LYS A 5 -0.398 7.059 -0.486 1.00 0.00 O +TER 114 LYS A 5 +ATOM 115 N MET B 1 3.298 -4.616 -1.061 1.00 0.00 N +ATOM 116 H MET B 1 2.722 -3.981 -0.503 1.00 0.00 H +ATOM 117 H2 MET B 1 3.374 -4.208 -1.994 1.00 0.00 H +ATOM 118 H3 MET B 1 4.214 -4.652 -0.670 1.00 0.00 H +ATOM 119 CA MET B 1 2.682 -5.955 -1.204 1.00 0.00 C +ATOM 120 HA MET B 1 3.460 -6.581 -1.695 1.00 0.00 H +ATOM 121 CB MET B 1 2.513 -6.604 0.216 1.00 0.00 C +ATOM 122 HB2 MET B 1 2.160 -7.619 0.108 1.00 0.00 H +ATOM 123 HB3 MET B 1 3.486 -6.800 0.605 1.00 0.00 H +ATOM 124 CG MET B 1 1.600 -5.970 1.257 1.00 0.00 C +ATOM 125 HG2 MET B 1 2.031 -6.307 2.166 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.636 -4.906 1.242 1.00 0.00 H +ATOM 127 SD MET B 1 -0.146 -6.467 1.155 1.00 0.00 S +ATOM 128 CE MET B 1 -0.577 -6.493 2.855 1.00 0.00 C +ATOM 129 HE1 MET B 1 -0.889 -5.563 3.279 1.00 0.00 H +ATOM 130 HE2 MET B 1 -1.343 -7.201 2.923 1.00 0.00 H +ATOM 131 HE3 MET B 1 0.296 -6.937 3.434 1.00 0.00 H +ATOM 132 C MET B 1 1.452 -5.850 -2.107 1.00 0.00 C +ATOM 133 O MET B 1 1.387 -5.093 -3.036 1.00 0.00 O +ATOM 134 N MET B 2 0.351 -6.543 -1.822 1.00 0.00 N +ATOM 135 H MET B 2 0.176 -7.116 -0.992 1.00 0.00 H +ATOM 136 CA MET B 2 -0.880 -6.206 -2.605 1.00 0.00 C +ATOM 137 HA MET B 2 -0.668 -6.538 -3.584 1.00 0.00 H +ATOM 138 CB MET B 2 -2.043 -7.157 -2.073 1.00 0.00 C +ATOM 139 HB2 MET B 2 -1.731 -8.133 -2.422 1.00 0.00 H +ATOM 140 HB3 MET B 2 -2.107 -7.162 -1.010 1.00 0.00 H +ATOM 141 CG MET B 2 -3.476 -6.809 -2.557 1.00 0.00 C +ATOM 142 HG2 MET B 2 -3.406 -6.478 -3.550 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.096 -7.716 -2.661 1.00 0.00 H +ATOM 144 SD MET B 2 -4.279 -5.564 -1.583 1.00 0.00 S +ATOM 145 CE MET B 2 -5.778 -5.670 -2.555 1.00 0.00 C +ATOM 146 HE1 MET B 2 -6.044 -6.723 -2.440 1.00 0.00 H +ATOM 147 HE2 MET B 2 -6.536 -5.071 -2.239 1.00 0.00 H +ATOM 148 HE3 MET B 2 -5.570 -5.450 -3.665 1.00 0.00 H +ATOM 149 C MET B 2 -1.326 -4.770 -2.639 1.00 0.00 C +ATOM 150 O MET B 2 -1.754 -4.240 -3.680 1.00 0.00 O +ATOM 151 N MET B 3 -1.112 -4.090 -1.548 1.00 0.00 N +ATOM 152 H MET B 3 -1.000 -4.713 -0.793 1.00 0.00 H +ATOM 153 CA MET B 3 -1.282 -2.701 -1.206 1.00 0.00 C +ATOM 154 HA MET B 3 -1.633 -2.145 -2.032 1.00 0.00 H +ATOM 155 CB MET B 3 -2.317 -2.598 -0.054 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.746 -1.593 0.106 1.00 0.00 H +ATOM 157 HB3 MET B 3 -3.194 -3.221 -0.297 1.00 0.00 H +ATOM 158 CG MET B 3 -1.773 -2.979 1.311 1.00 0.00 C +ATOM 159 HG2 MET B 3 -1.149 -3.816 1.109 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.162 -2.154 1.620 1.00 0.00 H +ATOM 161 SD MET B 3 -3.040 -3.341 2.574 1.00 0.00 S +ATOM 162 CE MET B 3 -2.340 -2.248 3.897 1.00 0.00 C +ATOM 163 HE1 MET B 3 -2.057 -1.309 3.481 1.00 0.00 H +ATOM 164 HE2 MET B 3 -3.070 -2.011 4.670 1.00 0.00 H +ATOM 165 HE3 MET B 3 -1.436 -2.704 4.330 1.00 0.00 H +ATOM 166 C MET B 3 0.216 -2.232 -0.854 1.00 0.00 C +ATOM 167 O MET B 3 0.998 -3.046 -0.386 1.00 0.00 O +ATOM 168 N MET B 4 0.599 -1.002 -0.928 1.00 0.00 N +ATOM 169 H MET B 4 1.598 -0.808 -0.790 1.00 0.00 H +ATOM 170 CA MET B 4 -0.244 0.076 -1.419 1.00 0.00 C +ATOM 171 HA MET B 4 0.534 0.823 -1.435 1.00 0.00 H +ATOM 172 CB MET B 4 -0.549 0.144 -2.889 1.00 0.00 C +ATOM 173 HB2 MET B 4 -1.456 -0.360 -3.143 1.00 0.00 H +ATOM 174 HB3 MET B 4 -0.608 1.210 -3.056 1.00 0.00 H +ATOM 175 CG MET B 4 0.559 -0.216 -3.852 1.00 0.00 C +ATOM 176 HG2 MET B 4 0.683 0.467 -4.710 1.00 0.00 H +ATOM 177 HG3 MET B 4 1.489 -0.180 -3.392 1.00 0.00 H +ATOM 178 SD MET B 4 0.731 -1.988 -4.456 1.00 0.00 S +ATOM 179 CE MET B 4 2.184 -1.720 -5.432 1.00 0.00 C +ATOM 180 HE1 MET B 4 3.012 -1.180 -4.865 1.00 0.00 H +ATOM 181 HE2 MET B 4 2.688 -2.594 -5.848 1.00 0.00 H +ATOM 182 HE3 MET B 4 2.015 -1.130 -6.350 1.00 0.00 H +ATOM 183 C MET B 4 -1.434 0.559 -0.574 1.00 0.00 C +ATOM 184 O MET B 4 -2.339 1.093 -1.169 1.00 0.00 O +ATOM 185 N MET B 5 -1.357 0.385 0.780 1.00 0.00 N +ATOM 186 H MET B 5 -0.685 -0.245 1.239 1.00 0.00 H +ATOM 187 CA MET B 5 -2.053 1.387 1.701 1.00 0.00 C +ATOM 188 HA MET B 5 -1.947 2.440 1.284 1.00 0.00 H +ATOM 189 CB MET B 5 -3.580 1.088 1.787 1.00 0.00 C +ATOM 190 HB2 MET B 5 -3.992 1.044 0.821 1.00 0.00 H +ATOM 191 HB3 MET B 5 -3.704 0.145 2.272 1.00 0.00 H +ATOM 192 CG MET B 5 -4.365 2.161 2.589 1.00 0.00 C +ATOM 193 HG2 MET B 5 -4.215 1.958 3.572 1.00 0.00 H +ATOM 194 HG3 MET B 5 -3.971 3.164 2.258 1.00 0.00 H +ATOM 195 SD MET B 5 -6.092 1.977 2.429 1.00 0.00 S +ATOM 196 CE MET B 5 -6.663 2.994 3.872 1.00 0.00 C +ATOM 197 HE1 MET B 5 -6.434 4.004 3.800 1.00 0.00 H +ATOM 198 HE2 MET B 5 -7.704 2.919 4.008 1.00 0.00 H +ATOM 199 HE3 MET B 5 -6.277 2.572 4.768 1.00 0.00 H +ATOM 200 C MET B 5 -1.507 1.343 3.100 1.00 0.00 C +ATOM 201 O MET B 5 -0.573 0.497 3.395 1.00 0.00 O +ATOM 202 OXT MET B 5 -1.835 2.266 3.860 1.00 0.00 O +TER 203 MET B 5 +ATOM 204 N PHE C 1 -0.635 0.853 6.004 1.00 0.00 N +ATOM 205 H PHE C 1 -0.617 1.859 6.174 1.00 0.00 H +ATOM 206 H2 PHE C 1 -1.270 0.519 6.759 1.00 0.00 H +ATOM 207 H3 PHE C 1 -1.064 0.710 5.061 1.00 0.00 H +ATOM 208 CA PHE C 1 0.715 0.274 6.052 1.00 0.00 C +ATOM 209 HA PHE C 1 1.121 0.531 5.078 1.00 0.00 H +ATOM 210 CB PHE C 1 1.542 0.946 7.129 1.00 0.00 C +ATOM 211 HB2 PHE C 1 0.817 1.226 7.885 1.00 0.00 H +ATOM 212 HB3 PHE C 1 2.277 0.230 7.503 1.00 0.00 H +ATOM 213 CG PHE C 1 2.318 2.198 6.604 1.00 0.00 C +ATOM 214 CD1 PHE C 1 1.720 3.372 6.156 1.00 0.00 C +ATOM 215 HD1 PHE C 1 0.631 3.509 6.237 1.00 0.00 H +ATOM 216 CE1 PHE C 1 2.535 4.457 5.853 1.00 0.00 C +ATOM 217 HE1 PHE C 1 2.125 5.456 5.674 1.00 0.00 H +ATOM 218 CZ PHE C 1 3.960 4.361 5.790 1.00 0.00 C +ATOM 219 HZ PHE C 1 4.542 5.240 5.655 1.00 0.00 H +ATOM 220 CE2 PHE C 1 4.543 3.149 6.142 1.00 0.00 C +ATOM 221 HE2 PHE C 1 5.663 3.131 6.242 1.00 0.00 H +ATOM 222 CD2 PHE C 1 3.728 2.066 6.583 1.00 0.00 C +ATOM 223 HD2 PHE C 1 4.148 1.191 7.018 1.00 0.00 H +ATOM 224 C PHE C 1 0.676 -1.214 6.174 1.00 0.00 C +ATOM 225 O PHE C 1 -0.141 -1.749 6.834 1.00 0.00 O +ATOM 226 N PHE C 2 1.674 -1.875 5.562 1.00 0.00 N +ATOM 227 H PHE C 2 1.768 -2.835 5.820 1.00 0.00 H +ATOM 228 CA PHE C 2 2.590 -1.469 4.503 1.00 0.00 C +ATOM 229 HA PHE C 2 2.746 -0.396 4.613 1.00 0.00 H +ATOM 230 CB PHE C 2 3.959 -2.098 4.493 1.00 0.00 C +ATOM 231 HB2 PHE C 2 4.384 -1.934 3.555 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.591 -1.583 5.234 1.00 0.00 H +ATOM 233 CG PHE C 2 3.996 -3.594 4.886 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.795 -4.680 3.945 1.00 0.00 C +ATOM 235 HD1 PHE C 2 3.579 -4.449 2.875 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.885 -6.063 4.327 1.00 0.00 C +ATOM 237 HE1 PHE C 2 3.676 -6.922 3.719 1.00 0.00 H +ATOM 238 CZ PHE C 2 4.324 -6.375 5.628 1.00 0.00 C +ATOM 239 HZ PHE C 2 4.533 -7.420 6.002 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.498 -5.368 6.542 1.00 0.00 C +ATOM 241 HE2 PHE C 2 4.927 -5.561 7.533 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.278 -4.025 6.201 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.376 -3.354 6.989 1.00 0.00 H +ATOM 244 C PHE C 2 1.887 -1.505 3.142 1.00 0.00 C +ATOM 245 O PHE C 2 1.030 -2.337 3.019 1.00 0.00 O +ATOM 246 N PHE C 3 2.085 -0.561 2.209 1.00 0.00 N +ATOM 247 H PHE C 3 1.430 -0.610 1.485 1.00 0.00 H +ATOM 248 CA PHE C 3 3.256 0.088 1.682 1.00 0.00 C +ATOM 249 HA PHE C 3 2.825 0.831 1.001 1.00 0.00 H +ATOM 250 CB PHE C 3 3.996 0.911 2.776 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.276 1.447 3.380 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.428 0.191 3.473 1.00 0.00 H +ATOM 253 CG PHE C 3 5.149 1.800 2.267 1.00 0.00 C +ATOM 254 CD1 PHE C 3 4.989 2.517 1.069 1.00 0.00 C +ATOM 255 HD1 PHE C 3 4.003 2.429 0.586 1.00 0.00 H +ATOM 256 CE1 PHE C 3 6.089 3.144 0.368 1.00 0.00 C +ATOM 257 HE1 PHE C 3 5.955 3.654 -0.577 1.00 0.00 H +ATOM 258 CZ PHE C 3 7.360 3.131 0.925 1.00 0.00 C +ATOM 259 HZ PHE C 3 8.210 3.705 0.529 1.00 0.00 H +ATOM 260 CE2 PHE C 3 7.458 2.376 2.129 1.00 0.00 C +ATOM 261 HE2 PHE C 3 8.445 2.302 2.543 1.00 0.00 H +ATOM 262 CD2 PHE C 3 6.381 1.841 2.871 1.00 0.00 C +ATOM 263 HD2 PHE C 3 6.519 1.218 3.724 1.00 0.00 H +ATOM 264 C PHE C 3 4.061 -0.928 0.824 1.00 0.00 C +ATOM 265 O PHE C 3 3.672 -2.113 0.613 1.00 0.00 O +ATOM 266 N PHE C 4 5.070 -0.442 0.092 1.00 0.00 N +ATOM 267 H PHE C 4 5.356 0.490 0.335 1.00 0.00 H +ATOM 268 CA PHE C 4 5.558 -0.975 -1.141 1.00 0.00 C +ATOM 269 HA PHE C 4 6.167 -0.271 -1.678 1.00 0.00 H +ATOM 270 CB PHE C 4 6.388 -2.306 -0.877 1.00 0.00 C +ATOM 271 HB2 PHE C 4 5.752 -3.126 -0.564 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.811 -2.648 -1.766 1.00 0.00 H +ATOM 273 CG PHE C 4 7.407 -2.082 0.206 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.708 -1.776 -0.100 1.00 0.00 C +ATOM 275 HD1 PHE C 4 8.988 -1.824 -1.176 1.00 0.00 H +ATOM 276 CE1 PHE C 4 9.601 -1.491 0.904 1.00 0.00 C +ATOM 277 HE1 PHE C 4 10.565 -1.403 0.632 1.00 0.00 H +ATOM 278 CZ PHE C 4 9.242 -1.461 2.293 1.00 0.00 C +ATOM 279 HZ PHE C 4 9.979 -1.326 3.021 1.00 0.00 H +ATOM 280 CE2 PHE C 4 7.926 -1.852 2.664 1.00 0.00 C +ATOM 281 HE2 PHE C 4 7.748 -1.959 3.745 1.00 0.00 H +ATOM 282 CD2 PHE C 4 7.029 -2.153 1.556 1.00 0.00 C +ATOM 283 HD2 PHE C 4 6.092 -2.601 1.860 1.00 0.00 H +ATOM 284 C PHE C 4 4.429 -1.132 -2.209 1.00 0.00 C +ATOM 285 O PHE C 4 3.938 -2.265 -2.412 1.00 0.00 O +ATOM 286 N PHE C 5 3.819 0.009 -2.614 1.00 0.00 N +ATOM 287 H PHE C 5 3.138 -0.119 -3.341 1.00 0.00 H +ATOM 288 CA PHE C 5 4.332 1.452 -2.534 1.00 0.00 C +ATOM 289 HA PHE C 5 4.924 1.466 -1.552 1.00 0.00 H +ATOM 290 CB PHE C 5 5.242 1.843 -3.696 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.739 1.647 -4.654 1.00 0.00 H +ATOM 292 HB3 PHE C 5 5.417 2.879 -3.777 1.00 0.00 H +ATOM 293 CG PHE C 5 6.575 1.113 -3.864 1.00 0.00 C +ATOM 294 CD1 PHE C 5 7.690 1.595 -3.115 1.00 0.00 C +ATOM 295 HD1 PHE C 5 7.545 2.556 -2.604 1.00 0.00 H +ATOM 296 CE1 PHE C 5 8.934 0.994 -3.251 1.00 0.00 C +ATOM 297 HE1 PHE C 5 9.738 1.470 -2.774 1.00 0.00 H +ATOM 298 CZ PHE C 5 9.066 -0.216 -3.954 1.00 0.00 C +ATOM 299 HZ PHE C 5 10.001 -0.720 -4.048 1.00 0.00 H +ATOM 300 CE2 PHE C 5 7.930 -0.733 -4.640 1.00 0.00 C +ATOM 301 HE2 PHE C 5 8.032 -1.502 -5.344 1.00 0.00 H +ATOM 302 CD2 PHE C 5 6.683 -0.099 -4.651 1.00 0.00 C +ATOM 303 HD2 PHE C 5 5.855 -0.546 -5.180 1.00 0.00 H +ATOM 304 C PHE C 5 3.265 2.533 -2.249 1.00 0.00 C +ATOM 305 O PHE C 5 2.074 2.197 -2.470 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.704 3.638 -1.772 1.00 0.00 O +TER 307 PHE C 5 +ENDMDL +MODEL 4 +ATOM 1 N LYS A 1 -6.320 -4.069 1.573 1.00 0.00 N +ATOM 2 H LYS A 1 -5.963 -4.463 0.786 1.00 0.00 H +ATOM 3 H2 LYS A 1 -7.031 -4.712 1.994 1.00 0.00 H +ATOM 4 H3 LYS A 1 -5.536 -3.940 2.218 1.00 0.00 H +ATOM 5 CA LYS A 1 -7.059 -2.799 1.274 1.00 0.00 C +ATOM 6 HA LYS A 1 -7.851 -2.957 0.488 1.00 0.00 H +ATOM 7 CB LYS A 1 -7.746 -2.060 2.487 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -8.143 -2.789 3.171 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -6.984 -1.444 3.033 1.00 0.00 H +ATOM 10 CG LYS A 1 -8.906 -1.143 2.207 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.684 -0.376 1.477 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -9.707 -1.733 1.804 1.00 0.00 H +ATOM 13 CD LYS A 1 -9.485 -0.506 3.541 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -10.015 -1.271 4.007 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.728 -0.236 4.260 1.00 0.00 H +ATOM 16 CE LYS A 1 -10.381 0.674 3.209 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -9.683 1.441 2.769 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -11.094 0.391 2.487 1.00 0.00 H +ATOM 19 NZ LYS A 1 -11.037 1.238 4.403 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -11.657 0.536 4.850 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -10.345 1.312 5.134 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -11.526 2.092 4.247 1.00 0.00 H +ATOM 23 C LYS A 1 -6.151 -1.876 0.492 1.00 0.00 C +ATOM 24 O LYS A 1 -5.027 -1.633 0.923 1.00 0.00 O +ATOM 25 N LYS A 2 -6.469 -1.434 -0.775 1.00 0.00 N +ATOM 26 H LYS A 2 -7.451 -1.309 -0.965 1.00 0.00 H +ATOM 27 CA LYS A 2 -5.494 -0.812 -1.776 1.00 0.00 C +ATOM 28 HA LYS A 2 -4.540 -0.671 -1.240 1.00 0.00 H +ATOM 29 CB LYS A 2 -5.217 -1.905 -2.897 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -4.837 -2.750 -2.312 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -6.130 -2.125 -3.416 1.00 0.00 H +ATOM 32 CG LYS A 2 -4.076 -1.575 -3.856 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -3.905 -0.562 -3.909 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -3.171 -2.029 -3.385 1.00 0.00 H +ATOM 35 CD LYS A 2 -4.208 -1.975 -5.344 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -4.579 -2.981 -5.465 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -4.916 -1.323 -5.944 1.00 0.00 H +ATOM 38 CE LYS A 2 -2.893 -1.900 -6.128 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.035 -1.748 -7.187 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -2.323 -1.019 -5.853 1.00 0.00 H +ATOM 41 NZ LYS A 2 -2.086 -3.196 -5.917 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -2.685 -3.918 -5.562 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -1.591 -3.545 -6.729 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -1.367 -3.116 -5.163 1.00 0.00 H +ATOM 45 C LYS A 2 -5.840 0.576 -2.334 1.00 0.00 C +ATOM 46 O LYS A 2 -6.980 0.966 -2.500 1.00 0.00 O +ATOM 47 N LYS A 3 -4.814 1.361 -2.739 1.00 0.00 N +ATOM 48 H LYS A 3 -3.851 1.089 -2.570 1.00 0.00 H +ATOM 49 CA LYS A 3 -4.876 2.628 -3.550 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.604 2.486 -4.326 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.289 3.807 -2.657 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.390 4.676 -3.346 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -6.359 3.634 -2.301 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.446 4.200 -1.463 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -4.859 3.493 -0.678 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -3.398 3.980 -1.686 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.655 5.666 -1.022 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.668 6.258 -1.977 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -5.678 5.765 -0.445 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.520 6.221 -0.114 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -3.903 6.308 0.924 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.889 5.391 0.043 1.00 0.00 H +ATOM 63 NZ LYS A 3 -2.891 7.509 -0.552 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -3.604 8.298 -0.486 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.107 7.774 -0.040 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -2.626 7.514 -1.564 1.00 0.00 H +ATOM 67 C LYS A 3 -3.489 2.773 -4.306 1.00 0.00 C +ATOM 68 O LYS A 3 -2.810 1.782 -4.473 1.00 0.00 O +ATOM 69 N LYS A 4 -2.951 3.977 -4.539 1.00 0.00 N +ATOM 70 H LYS A 4 -3.605 4.768 -4.613 1.00 0.00 H +ATOM 71 CA LYS A 4 -1.472 4.295 -4.413 1.00 0.00 C +ATOM 72 HA LYS A 4 -0.879 3.406 -4.452 1.00 0.00 H +ATOM 73 CB LYS A 4 -1.064 5.085 -5.683 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -1.492 4.646 -6.565 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -1.567 6.030 -5.729 1.00 0.00 H +ATOM 76 CG LYS A 4 0.403 5.058 -5.985 1.00 0.00 C +ATOM 77 HG2 LYS A 4 0.727 4.010 -6.001 1.00 0.00 H +ATOM 78 HG3 LYS A 4 0.424 5.448 -7.010 1.00 0.00 H +ATOM 79 CD LYS A 4 1.339 5.868 -5.113 1.00 0.00 C +ATOM 80 HD2 LYS A 4 2.024 6.486 -5.659 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.788 6.605 -4.533 1.00 0.00 H +ATOM 82 CE LYS A 4 2.290 4.954 -4.309 1.00 0.00 C +ATOM 83 HE2 LYS A 4 1.831 4.056 -3.917 1.00 0.00 H +ATOM 84 HE3 LYS A 4 3.088 4.606 -4.988 1.00 0.00 H +ATOM 85 NZ LYS A 4 2.897 5.691 -3.170 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 2.116 6.185 -2.697 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 3.196 5.056 -2.436 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 3.616 6.396 -3.461 1.00 0.00 H +ATOM 89 C LYS A 4 -1.227 4.992 -3.125 1.00 0.00 C +ATOM 90 O LYS A 4 -1.918 5.971 -2.864 1.00 0.00 O +ATOM 91 N LYS A 5 -0.299 4.442 -2.317 1.00 0.00 N +ATOM 92 H LYS A 5 0.266 3.695 -2.636 1.00 0.00 H +ATOM 93 CA LYS A 5 -0.215 4.878 -0.940 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.147 5.031 -0.411 1.00 0.00 H +ATOM 95 CB LYS A 5 0.574 3.937 -0.027 1.00 0.00 C +ATOM 96 HB2 LYS A 5 0.238 2.938 -0.214 1.00 0.00 H +ATOM 97 HB3 LYS A 5 1.595 3.843 -0.334 1.00 0.00 H +ATOM 98 CG LYS A 5 0.482 4.137 1.563 1.00 0.00 C +ATOM 99 HG2 LYS A 5 0.034 5.086 1.818 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -0.148 3.342 2.059 1.00 0.00 H +ATOM 101 CD LYS A 5 1.870 4.210 2.237 1.00 0.00 C +ATOM 102 HD2 LYS A 5 1.803 4.167 3.295 1.00 0.00 H +ATOM 103 HD3 LYS A 5 2.471 3.355 1.969 1.00 0.00 H +ATOM 104 CE LYS A 5 2.644 5.521 1.882 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.897 6.318 1.934 1.00 0.00 H +ATOM 106 HE3 LYS A 5 3.330 5.738 2.658 1.00 0.00 H +ATOM 107 NZ LYS A 5 3.322 5.600 0.587 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 2.774 6.156 -0.008 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 4.275 5.887 0.811 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 3.273 4.734 0.116 1.00 0.00 H +ATOM 111 C LYS A 5 0.282 6.317 -0.680 1.00 0.00 C +ATOM 112 O LYS A 5 1.404 6.534 -1.233 1.00 0.00 O +ATOM 113 OXT LYS A 5 -0.344 7.088 0.083 1.00 0.00 O +TER 114 LYS A 5 +ATOM 115 N MET B 1 3.290 -4.179 -1.343 1.00 0.00 N +ATOM 116 H MET B 1 2.694 -3.659 -0.696 1.00 0.00 H +ATOM 117 H2 MET B 1 3.262 -3.581 -2.160 1.00 0.00 H +ATOM 118 H3 MET B 1 4.188 -4.098 -0.930 1.00 0.00 H +ATOM 119 CA MET B 1 2.829 -5.528 -1.732 1.00 0.00 C +ATOM 120 HA MET B 1 3.535 -5.901 -2.431 1.00 0.00 H +ATOM 121 CB MET B 1 2.860 -6.372 -0.444 1.00 0.00 C +ATOM 122 HB2 MET B 1 2.513 -7.430 -0.676 1.00 0.00 H +ATOM 123 HB3 MET B 1 3.910 -6.476 -0.101 1.00 0.00 H +ATOM 124 CG MET B 1 2.014 -5.883 0.733 1.00 0.00 C +ATOM 125 HG2 MET B 1 2.582 -5.625 1.610 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.595 -4.910 0.462 1.00 0.00 H +ATOM 127 SD MET B 1 0.778 -7.059 1.238 1.00 0.00 S +ATOM 128 CE MET B 1 0.270 -6.243 2.754 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.196 -5.207 2.486 1.00 0.00 H +ATOM 130 HE2 MET B 1 -0.586 -6.678 3.187 1.00 0.00 H +ATOM 131 HE3 MET B 1 1.193 -6.437 3.437 1.00 0.00 H +ATOM 132 C MET B 1 1.464 -5.479 -2.406 1.00 0.00 C +ATOM 133 O MET B 1 1.257 -4.665 -3.303 1.00 0.00 O +ATOM 134 N MET B 2 0.434 -6.138 -1.894 1.00 0.00 N +ATOM 135 H MET B 2 0.521 -6.882 -1.177 1.00 0.00 H +ATOM 136 CA MET B 2 -0.965 -6.013 -2.390 1.00 0.00 C +ATOM 137 HA MET B 2 -0.868 -6.351 -3.415 1.00 0.00 H +ATOM 138 CB MET B 2 -1.839 -7.104 -1.641 1.00 0.00 C +ATOM 139 HB2 MET B 2 -1.440 -8.069 -1.943 1.00 0.00 H +ATOM 140 HB3 MET B 2 -1.604 -7.012 -0.558 1.00 0.00 H +ATOM 141 CG MET B 2 -3.286 -7.070 -1.849 1.00 0.00 C +ATOM 142 HG2 MET B 2 -3.469 -7.041 -2.939 1.00 0.00 H +ATOM 143 HG3 MET B 2 -3.779 -7.963 -1.446 1.00 0.00 H +ATOM 144 SD MET B 2 -4.341 -5.716 -1.086 1.00 0.00 S +ATOM 145 CE MET B 2 -5.956 -6.433 -1.485 1.00 0.00 C +ATOM 146 HE1 MET B 2 -6.179 -7.277 -0.952 1.00 0.00 H +ATOM 147 HE2 MET B 2 -6.707 -5.704 -1.373 1.00 0.00 H +ATOM 148 HE3 MET B 2 -5.893 -6.656 -2.602 1.00 0.00 H +ATOM 149 C MET B 2 -1.462 -4.607 -2.340 1.00 0.00 C +ATOM 150 O MET B 2 -2.112 -4.183 -3.300 1.00 0.00 O +ATOM 151 N MET B 3 -1.066 -3.915 -1.301 1.00 0.00 N +ATOM 152 H MET B 3 -0.711 -4.497 -0.521 1.00 0.00 H +ATOM 153 CA MET B 3 -1.160 -2.487 -1.045 1.00 0.00 C +ATOM 154 HA MET B 3 -1.510 -2.050 -2.007 1.00 0.00 H +ATOM 155 CB MET B 3 -2.258 -2.295 0.041 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.582 -1.279 0.112 1.00 0.00 H +ATOM 157 HB3 MET B 3 -3.138 -2.883 -0.230 1.00 0.00 H +ATOM 158 CG MET B 3 -1.799 -2.747 1.398 1.00 0.00 C +ATOM 159 HG2 MET B 3 -0.946 -3.492 1.232 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.342 -1.920 1.851 1.00 0.00 H +ATOM 161 SD MET B 3 -3.092 -3.375 2.529 1.00 0.00 S +ATOM 162 CE MET B 3 -2.713 -2.562 4.060 1.00 0.00 C +ATOM 163 HE1 MET B 3 -2.766 -1.473 3.944 1.00 0.00 H +ATOM 164 HE2 MET B 3 -3.491 -2.834 4.805 1.00 0.00 H +ATOM 165 HE3 MET B 3 -1.755 -2.800 4.417 1.00 0.00 H +ATOM 166 C MET B 3 0.252 -1.959 -0.924 1.00 0.00 C +ATOM 167 O MET B 3 1.226 -2.714 -0.778 1.00 0.00 O +ATOM 168 N MET B 4 0.544 -0.674 -1.137 1.00 0.00 N +ATOM 169 H MET B 4 1.481 -0.467 -0.844 1.00 0.00 H +ATOM 170 CA MET B 4 -0.254 0.472 -1.723 1.00 0.00 C +ATOM 171 HA MET B 4 0.437 1.368 -1.806 1.00 0.00 H +ATOM 172 CB MET B 4 -0.598 0.378 -3.202 1.00 0.00 C +ATOM 173 HB2 MET B 4 -1.534 -0.115 -3.396 1.00 0.00 H +ATOM 174 HB3 MET B 4 -0.710 1.404 -3.489 1.00 0.00 H +ATOM 175 CG MET B 4 0.445 -0.230 -4.137 1.00 0.00 C +ATOM 176 HG2 MET B 4 0.295 0.182 -5.126 1.00 0.00 H +ATOM 177 HG3 MET B 4 1.421 -0.106 -3.781 1.00 0.00 H +ATOM 178 SD MET B 4 0.323 -1.915 -4.407 1.00 0.00 S +ATOM 179 CE MET B 4 1.871 -2.312 -5.313 1.00 0.00 C +ATOM 180 HE1 MET B 4 2.767 -2.237 -4.740 1.00 0.00 H +ATOM 181 HE2 MET B 4 1.751 -3.366 -5.625 1.00 0.00 H +ATOM 182 HE3 MET B 4 1.856 -1.614 -6.210 1.00 0.00 H +ATOM 183 C MET B 4 -1.417 1.047 -0.819 1.00 0.00 C +ATOM 184 O MET B 4 -2.471 1.615 -1.304 1.00 0.00 O +ATOM 185 N MET B 5 -1.307 0.812 0.491 1.00 0.00 N +ATOM 186 H MET B 5 -0.625 0.146 0.826 1.00 0.00 H +ATOM 187 CA MET B 5 -2.075 1.544 1.541 1.00 0.00 C +ATOM 188 HA MET B 5 -2.088 2.585 1.327 1.00 0.00 H +ATOM 189 CB MET B 5 -3.501 1.057 1.530 1.00 0.00 C +ATOM 190 HB2 MET B 5 -3.774 0.897 0.465 1.00 0.00 H +ATOM 191 HB3 MET B 5 -3.525 0.022 1.964 1.00 0.00 H +ATOM 192 CG MET B 5 -4.527 1.979 2.167 1.00 0.00 C +ATOM 193 HG2 MET B 5 -4.429 1.930 3.268 1.00 0.00 H +ATOM 194 HG3 MET B 5 -4.239 3.000 1.921 1.00 0.00 H +ATOM 195 SD MET B 5 -6.175 1.870 1.600 1.00 0.00 S +ATOM 196 CE MET B 5 -6.738 3.567 1.659 1.00 0.00 C +ATOM 197 HE1 MET B 5 -5.991 4.318 1.379 1.00 0.00 H +ATOM 198 HE2 MET B 5 -7.724 3.745 1.215 1.00 0.00 H +ATOM 199 HE3 MET B 5 -7.009 3.796 2.707 1.00 0.00 H +ATOM 200 C MET B 5 -1.482 1.386 2.922 1.00 0.00 C +ATOM 201 O MET B 5 -0.426 0.737 3.073 1.00 0.00 O +ATOM 202 OXT MET B 5 -2.031 1.939 3.875 1.00 0.00 O +TER 203 MET B 5 +ATOM 204 N PHE C 1 -0.548 0.703 5.954 1.00 0.00 N +ATOM 205 H PHE C 1 -0.363 1.676 6.016 1.00 0.00 H +ATOM 206 H2 PHE C 1 -0.934 0.294 6.780 1.00 0.00 H +ATOM 207 H3 PHE C 1 -1.165 0.513 5.136 1.00 0.00 H +ATOM 208 CA PHE C 1 0.813 0.116 5.709 1.00 0.00 C +ATOM 209 HA PHE C 1 1.006 0.507 4.762 1.00 0.00 H +ATOM 210 CB PHE C 1 1.910 0.672 6.642 1.00 0.00 C +ATOM 211 HB2 PHE C 1 1.655 0.606 7.731 1.00 0.00 H +ATOM 212 HB3 PHE C 1 2.715 -0.014 6.530 1.00 0.00 H +ATOM 213 CG PHE C 1 2.356 2.100 6.351 1.00 0.00 C +ATOM 214 CD1 PHE C 1 1.426 3.145 6.284 1.00 0.00 C +ATOM 215 HD1 PHE C 1 0.443 2.945 6.522 1.00 0.00 H +ATOM 216 CE1 PHE C 1 1.829 4.502 5.925 1.00 0.00 C +ATOM 217 HE1 PHE C 1 1.104 5.291 5.914 1.00 0.00 H +ATOM 218 CZ PHE C 1 3.221 4.666 5.866 1.00 0.00 C +ATOM 219 HZ PHE C 1 3.606 5.686 5.787 1.00 0.00 H +ATOM 220 CE2 PHE C 1 4.161 3.630 5.880 1.00 0.00 C +ATOM 221 HE2 PHE C 1 5.177 3.847 5.836 1.00 0.00 H +ATOM 222 CD2 PHE C 1 3.703 2.297 6.079 1.00 0.00 C +ATOM 223 HD2 PHE C 1 4.388 1.526 6.192 1.00 0.00 H +ATOM 224 C PHE C 1 0.627 -1.451 5.613 1.00 0.00 C +ATOM 225 O PHE C 1 -0.331 -1.890 6.265 1.00 0.00 O +ATOM 226 N PHE C 2 1.393 -2.276 4.919 1.00 0.00 N +ATOM 227 H PHE C 2 1.033 -3.194 4.559 1.00 0.00 H +ATOM 228 CA PHE C 2 2.493 -1.778 4.028 1.00 0.00 C +ATOM 229 HA PHE C 2 2.743 -0.860 4.395 1.00 0.00 H +ATOM 230 CB PHE C 2 3.770 -2.676 4.002 1.00 0.00 C +ATOM 231 HB2 PHE C 2 4.253 -2.595 3.094 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.497 -2.323 4.686 1.00 0.00 H +ATOM 233 CG PHE C 2 3.695 -4.182 4.287 1.00 0.00 C +ATOM 234 CD1 PHE C 2 4.215 -5.121 3.288 1.00 0.00 C +ATOM 235 HD1 PHE C 2 4.551 -4.818 2.289 1.00 0.00 H +ATOM 236 CE1 PHE C 2 4.227 -6.483 3.651 1.00 0.00 C +ATOM 237 HE1 PHE C 2 4.704 -7.221 3.037 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.754 -6.922 4.884 1.00 0.00 C +ATOM 239 HZ PHE C 2 3.762 -8.022 5.091 1.00 0.00 H +ATOM 240 CE2 PHE C 2 3.310 -6.018 5.871 1.00 0.00 C +ATOM 241 HE2 PHE C 2 3.098 -6.266 6.912 1.00 0.00 H +ATOM 242 CD2 PHE C 2 3.266 -4.619 5.574 1.00 0.00 C +ATOM 243 HD2 PHE C 2 3.000 -3.954 6.359 1.00 0.00 H +ATOM 244 C PHE C 2 1.843 -1.577 2.655 1.00 0.00 C +ATOM 245 O PHE C 2 1.134 -2.515 2.225 1.00 0.00 O +ATOM 246 N PHE C 3 1.970 -0.391 2.004 1.00 0.00 N +ATOM 247 H PHE C 3 1.291 -0.316 1.244 1.00 0.00 H +ATOM 248 CA PHE C 3 3.298 0.179 1.684 1.00 0.00 C +ATOM 249 HA PHE C 3 2.940 0.975 1.093 1.00 0.00 H +ATOM 250 CB PHE C 3 4.109 0.832 2.860 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.382 1.235 3.513 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.518 0.030 3.456 1.00 0.00 H +ATOM 253 CG PHE C 3 5.242 1.788 2.575 1.00 0.00 C +ATOM 254 CD1 PHE C 3 5.250 2.703 1.573 1.00 0.00 C +ATOM 255 HD1 PHE C 3 4.368 2.848 0.909 1.00 0.00 H +ATOM 256 CE1 PHE C 3 6.432 3.452 1.320 1.00 0.00 C +ATOM 257 HE1 PHE C 3 6.661 4.080 0.463 1.00 0.00 H +ATOM 258 CZ PHE C 3 7.583 3.284 2.089 1.00 0.00 C +ATOM 259 HZ PHE C 3 8.491 3.887 2.012 1.00 0.00 H +ATOM 260 CE2 PHE C 3 7.617 2.383 3.113 1.00 0.00 C +ATOM 261 HE2 PHE C 3 8.468 2.351 3.722 1.00 0.00 H +ATOM 262 CD2 PHE C 3 6.378 1.636 3.376 1.00 0.00 C +ATOM 263 HD2 PHE C 3 6.365 0.953 4.140 1.00 0.00 H +ATOM 264 C PHE C 3 4.132 -0.739 0.724 1.00 0.00 C +ATOM 265 O PHE C 3 3.777 -1.870 0.411 1.00 0.00 O +ATOM 266 N PHE C 4 5.224 -0.189 0.161 1.00 0.00 N +ATOM 267 H PHE C 4 5.466 0.746 0.518 1.00 0.00 H +ATOM 268 CA PHE C 4 5.863 -0.714 -1.098 1.00 0.00 C +ATOM 269 HA PHE C 4 6.617 0.004 -1.422 1.00 0.00 H +ATOM 270 CB PHE C 4 6.533 -2.059 -0.806 1.00 0.00 C +ATOM 271 HB2 PHE C 4 5.850 -2.873 -0.685 1.00 0.00 H +ATOM 272 HB3 PHE C 4 7.085 -2.427 -1.691 1.00 0.00 H +ATOM 273 CG PHE C 4 7.494 -1.929 0.367 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.730 -1.349 0.245 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.029 -1.037 -0.692 1.00 0.00 H +ATOM 276 CE1 PHE C 4 9.514 -1.087 1.375 1.00 0.00 C +ATOM 277 HE1 PHE C 4 10.361 -0.464 1.200 1.00 0.00 H +ATOM 278 CZ PHE C 4 9.050 -1.465 2.668 1.00 0.00 C +ATOM 279 HZ PHE C 4 9.636 -1.206 3.510 1.00 0.00 H +ATOM 280 CE2 PHE C 4 7.814 -2.090 2.777 1.00 0.00 C +ATOM 281 HE2 PHE C 4 7.454 -2.282 3.743 1.00 0.00 H +ATOM 282 CD2 PHE C 4 7.091 -2.380 1.651 1.00 0.00 C +ATOM 283 HD2 PHE C 4 6.133 -2.845 1.698 1.00 0.00 H +ATOM 284 C PHE C 4 4.755 -0.707 -2.173 1.00 0.00 C +ATOM 285 O PHE C 4 4.364 -1.762 -2.571 1.00 0.00 O +ATOM 286 N PHE C 5 4.135 0.420 -2.602 1.00 0.00 N +ATOM 287 H PHE C 5 3.389 0.413 -3.258 1.00 0.00 H +ATOM 288 CA PHE C 5 4.622 1.795 -2.351 1.00 0.00 C +ATOM 289 HA PHE C 5 5.290 1.985 -1.500 1.00 0.00 H +ATOM 290 CB PHE C 5 5.325 2.183 -3.663 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.658 1.897 -4.501 1.00 0.00 H +ATOM 292 HB3 PHE C 5 5.571 3.274 -3.677 1.00 0.00 H +ATOM 293 CG PHE C 5 6.656 1.454 -3.767 1.00 0.00 C +ATOM 294 CD1 PHE C 5 7.794 2.047 -3.231 1.00 0.00 C +ATOM 295 HD1 PHE C 5 7.736 3.020 -2.762 1.00 0.00 H +ATOM 296 CE1 PHE C 5 9.023 1.285 -3.174 1.00 0.00 C +ATOM 297 HE1 PHE C 5 9.931 1.725 -2.745 1.00 0.00 H +ATOM 298 CZ PHE C 5 9.080 0.014 -3.682 1.00 0.00 C +ATOM 299 HZ PHE C 5 10.046 -0.426 -3.673 1.00 0.00 H +ATOM 300 CE2 PHE C 5 7.946 -0.551 -4.282 1.00 0.00 C +ATOM 301 HE2 PHE C 5 7.914 -1.521 -4.743 1.00 0.00 H +ATOM 302 CD2 PHE C 5 6.721 0.106 -4.275 1.00 0.00 C +ATOM 303 HD2 PHE C 5 5.837 -0.333 -4.731 1.00 0.00 H +ATOM 304 C PHE C 5 3.435 2.750 -1.935 1.00 0.00 C +ATOM 305 O PHE C 5 2.260 2.419 -2.206 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.772 3.825 -1.378 1.00 0.00 O +TER 307 PHE C 5 +ENDMDL +MODEL 5 +ATOM 1 N LYS A 1 -5.888 -4.200 1.462 1.00 0.00 N +ATOM 2 H LYS A 1 -5.941 -4.843 0.682 1.00 0.00 H +ATOM 3 H2 LYS A 1 -6.145 -4.574 2.357 1.00 0.00 H +ATOM 4 H3 LYS A 1 -4.869 -3.999 1.556 1.00 0.00 H +ATOM 5 CA LYS A 1 -6.685 -2.962 1.232 1.00 0.00 C +ATOM 6 HA LYS A 1 -7.636 -3.122 0.752 1.00 0.00 H +ATOM 7 CB LYS A 1 -7.030 -2.215 2.515 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -7.470 -2.901 3.264 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -6.266 -1.648 2.888 1.00 0.00 H +ATOM 10 CG LYS A 1 -8.036 -1.040 2.283 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -7.736 -0.386 1.452 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.933 -1.589 1.905 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.302 -0.329 3.621 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -8.543 -1.046 4.392 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -7.369 0.220 3.851 1.00 0.00 H +ATOM 16 CE LYS A 1 -9.626 0.556 3.410 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -9.475 1.244 2.540 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -10.350 -0.139 3.091 1.00 0.00 H +ATOM 19 NZ LYS A 1 -10.127 1.310 4.588 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -9.936 0.731 5.407 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -9.725 2.257 4.717 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -11.097 1.393 4.459 1.00 0.00 H +ATOM 23 C LYS A 1 -5.881 -2.076 0.316 1.00 0.00 C +ATOM 24 O LYS A 1 -4.718 -2.119 0.529 1.00 0.00 O +ATOM 25 N LYS A 2 -6.397 -1.284 -0.643 1.00 0.00 N +ATOM 26 H LYS A 2 -7.398 -1.179 -0.739 1.00 0.00 H +ATOM 27 CA LYS A 2 -5.543 -0.638 -1.670 1.00 0.00 C +ATOM 28 HA LYS A 2 -4.528 -0.656 -1.214 1.00 0.00 H +ATOM 29 CB LYS A 2 -5.341 -1.680 -2.883 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -5.182 -2.657 -2.438 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -6.280 -1.754 -3.394 1.00 0.00 H +ATOM 32 CG LYS A 2 -4.288 -1.468 -4.016 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -4.419 -0.462 -4.422 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -3.393 -1.378 -3.462 1.00 0.00 H +ATOM 35 CD LYS A 2 -4.371 -2.689 -4.981 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -4.056 -3.550 -4.359 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.424 -2.806 -5.227 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.418 -2.682 -6.173 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.709 -3.486 -6.890 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.603 -1.704 -6.703 1.00 0.00 H +ATOM 41 NZ LYS A 2 -2.076 -2.929 -5.718 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -1.393 -2.992 -6.438 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -1.821 -2.128 -5.224 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -2.102 -3.749 -5.071 1.00 0.00 H +ATOM 45 C LYS A 2 -5.986 0.809 -2.189 1.00 0.00 C +ATOM 46 O LYS A 2 -7.158 1.018 -2.321 1.00 0.00 O +ATOM 47 N LYS A 3 -5.029 1.663 -2.399 1.00 0.00 N +ATOM 48 H LYS A 3 -4.110 1.335 -1.971 1.00 0.00 H +ATOM 49 CA LYS A 3 -4.964 2.780 -3.346 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.717 2.703 -4.165 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.445 4.026 -2.527 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.353 4.930 -3.258 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -6.480 3.848 -2.246 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.622 4.438 -1.222 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -4.790 3.763 -0.399 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -3.530 4.412 -1.482 1.00 0.00 H +ATOM 57 CD LYS A 3 -5.097 5.823 -0.767 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -5.261 6.443 -1.664 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -6.002 5.710 -0.221 1.00 0.00 H +ATOM 60 CE LYS A 3 -4.035 6.511 0.091 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -4.542 6.831 0.907 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -3.183 5.843 0.444 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.318 7.697 -0.615 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -3.932 8.412 -0.909 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.580 7.965 0.025 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -2.687 7.344 -1.320 1.00 0.00 H +ATOM 67 C LYS A 3 -3.546 2.907 -3.966 1.00 0.00 C +ATOM 68 O LYS A 3 -2.944 1.877 -4.307 1.00 0.00 O +ATOM 69 N LYS A 4 -3.088 4.073 -4.282 1.00 0.00 N +ATOM 70 H LYS A 4 -3.646 4.872 -4.248 1.00 0.00 H +ATOM 71 CA LYS A 4 -1.635 4.295 -4.178 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.249 3.338 -4.017 1.00 0.00 H +ATOM 73 CB LYS A 4 -1.028 4.966 -5.464 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -1.405 4.384 -6.303 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -1.516 5.968 -5.622 1.00 0.00 H +ATOM 76 CG LYS A 4 0.471 4.996 -5.445 1.00 0.00 C +ATOM 77 HG2 LYS A 4 0.742 4.027 -5.077 1.00 0.00 H +ATOM 78 HG3 LYS A 4 0.795 5.070 -6.497 1.00 0.00 H +ATOM 79 CD LYS A 4 1.164 6.011 -4.583 1.00 0.00 C +ATOM 80 HD2 LYS A 4 1.571 6.814 -5.235 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.464 6.512 -3.901 1.00 0.00 H +ATOM 82 CE LYS A 4 2.473 5.481 -3.920 1.00 0.00 C +ATOM 83 HE2 LYS A 4 2.239 4.511 -3.531 1.00 0.00 H +ATOM 84 HE3 LYS A 4 3.251 5.461 -4.701 1.00 0.00 H +ATOM 85 NZ LYS A 4 2.965 6.313 -2.675 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 2.157 6.538 -2.094 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 3.486 5.689 -2.120 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 3.407 7.169 -3.009 1.00 0.00 H +ATOM 89 C LYS A 4 -1.419 5.091 -2.898 1.00 0.00 C +ATOM 90 O LYS A 4 -2.183 6.012 -2.656 1.00 0.00 O +ATOM 91 N LYS A 5 -0.601 4.637 -1.980 1.00 0.00 N +ATOM 92 H LYS A 5 0.088 3.902 -2.109 1.00 0.00 H +ATOM 93 CA LYS A 5 -0.533 5.182 -0.577 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.539 5.260 -0.243 1.00 0.00 H +ATOM 95 CB LYS A 5 0.206 4.201 0.269 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -0.141 3.140 0.217 1.00 0.00 H +ATOM 97 HB3 LYS A 5 1.201 4.125 0.013 1.00 0.00 H +ATOM 98 CG LYS A 5 0.009 4.636 1.813 1.00 0.00 C +ATOM 99 HG2 LYS A 5 0.056 5.743 1.915 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -0.961 4.231 2.176 1.00 0.00 H +ATOM 101 CD LYS A 5 1.128 4.247 2.787 1.00 0.00 C +ATOM 102 HD2 LYS A 5 0.684 4.345 3.801 1.00 0.00 H +ATOM 103 HD3 LYS A 5 1.294 3.188 2.602 1.00 0.00 H +ATOM 104 CE LYS A 5 2.296 5.223 2.754 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.994 6.089 3.203 1.00 0.00 H +ATOM 106 HE3 LYS A 5 3.200 4.895 3.276 1.00 0.00 H +ATOM 107 NZ LYS A 5 2.689 5.661 1.356 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 2.022 6.228 0.902 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 3.478 6.270 1.350 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.753 4.909 0.691 1.00 0.00 H +ATOM 111 C LYS A 5 0.066 6.569 -0.469 1.00 0.00 C +ATOM 112 O LYS A 5 1.321 6.583 -0.711 1.00 0.00 O +ATOM 113 OXT LYS A 5 -0.578 7.516 -0.108 1.00 0.00 O +TER 114 LYS A 5 +ATOM 115 N MET B 1 3.405 -3.940 -1.267 1.00 0.00 N +ATOM 116 H MET B 1 2.685 -3.409 -0.795 1.00 0.00 H +ATOM 117 H2 MET B 1 3.550 -3.469 -2.147 1.00 0.00 H +ATOM 118 H3 MET B 1 4.271 -3.831 -0.837 1.00 0.00 H +ATOM 119 CA MET B 1 3.046 -5.307 -1.464 1.00 0.00 C +ATOM 120 HA MET B 1 3.811 -5.715 -2.113 1.00 0.00 H +ATOM 121 CB MET B 1 3.042 -6.078 -0.127 1.00 0.00 C +ATOM 122 HB2 MET B 1 2.845 -7.123 -0.235 1.00 0.00 H +ATOM 123 HB3 MET B 1 4.086 -6.067 0.137 1.00 0.00 H +ATOM 124 CG MET B 1 2.142 -5.537 1.020 1.00 0.00 C +ATOM 125 HG2 MET B 1 2.733 -5.455 1.938 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.730 -4.589 0.725 1.00 0.00 H +ATOM 127 SD MET B 1 0.797 -6.684 1.391 1.00 0.00 S +ATOM 128 CE MET B 1 0.306 -6.200 3.093 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.865 -5.306 3.392 1.00 0.00 H +ATOM 130 HE2 MET B 1 -0.740 -5.964 3.208 1.00 0.00 H +ATOM 131 HE3 MET B 1 0.566 -6.971 3.822 1.00 0.00 H +ATOM 132 C MET B 1 1.773 -5.374 -2.307 1.00 0.00 C +ATOM 133 O MET B 1 1.828 -4.730 -3.372 1.00 0.00 O +ATOM 134 N MET B 2 0.746 -6.108 -1.875 1.00 0.00 N +ATOM 135 H MET B 2 0.778 -6.873 -1.199 1.00 0.00 H +ATOM 136 CA MET B 2 -0.590 -5.877 -2.517 1.00 0.00 C +ATOM 137 HA MET B 2 -0.598 -6.209 -3.587 1.00 0.00 H +ATOM 138 CB MET B 2 -1.617 -6.866 -1.874 1.00 0.00 C +ATOM 139 HB2 MET B 2 -1.384 -7.787 -2.328 1.00 0.00 H +ATOM 140 HB3 MET B 2 -1.458 -6.843 -0.775 1.00 0.00 H +ATOM 141 CG MET B 2 -3.162 -6.595 -2.162 1.00 0.00 C +ATOM 142 HG2 MET B 2 -3.263 -6.371 -3.279 1.00 0.00 H +ATOM 143 HG3 MET B 2 -3.663 -7.596 -2.082 1.00 0.00 H +ATOM 144 SD MET B 2 -4.135 -5.402 -1.131 1.00 0.00 S +ATOM 145 CE MET B 2 -5.744 -5.863 -1.778 1.00 0.00 C +ATOM 146 HE1 MET B 2 -5.862 -6.921 -1.716 1.00 0.00 H +ATOM 147 HE2 MET B 2 -6.554 -5.498 -1.129 1.00 0.00 H +ATOM 148 HE3 MET B 2 -5.860 -5.591 -2.825 1.00 0.00 H +ATOM 149 C MET B 2 -0.978 -4.378 -2.292 1.00 0.00 C +ATOM 150 O MET B 2 -1.681 -3.771 -3.142 1.00 0.00 O +ATOM 151 N MET B 3 -0.469 -3.710 -1.256 1.00 0.00 N +ATOM 152 H MET B 3 0.008 -4.231 -0.511 1.00 0.00 H +ATOM 153 CA MET B 3 -0.749 -2.289 -0.978 1.00 0.00 C +ATOM 154 HA MET B 3 -1.129 -1.789 -1.856 1.00 0.00 H +ATOM 155 CB MET B 3 -1.896 -2.380 0.069 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.336 -1.388 0.343 1.00 0.00 H +ATOM 157 HB3 MET B 3 -2.762 -2.989 -0.340 1.00 0.00 H +ATOM 158 CG MET B 3 -1.410 -3.012 1.355 1.00 0.00 C +ATOM 159 HG2 MET B 3 -0.806 -3.894 1.190 1.00 0.00 H +ATOM 160 HG3 MET B 3 -0.778 -2.282 1.819 1.00 0.00 H +ATOM 161 SD MET B 3 -2.707 -3.375 2.556 1.00 0.00 S +ATOM 162 CE MET B 3 -1.869 -3.168 4.170 1.00 0.00 C +ATOM 163 HE1 MET B 3 -1.849 -2.082 4.469 1.00 0.00 H +ATOM 164 HE2 MET B 3 -2.456 -3.760 4.848 1.00 0.00 H +ATOM 165 HE3 MET B 3 -0.908 -3.618 4.197 1.00 0.00 H +ATOM 166 C MET B 3 0.581 -1.609 -0.509 1.00 0.00 C +ATOM 167 O MET B 3 1.405 -2.179 0.195 1.00 0.00 O +ATOM 168 N MET B 4 0.744 -0.264 -0.760 1.00 0.00 N +ATOM 169 H MET B 4 1.556 0.146 -0.413 1.00 0.00 H +ATOM 170 CA MET B 4 -0.162 0.722 -1.382 1.00 0.00 C +ATOM 171 HA MET B 4 0.465 1.555 -1.193 1.00 0.00 H +ATOM 172 CB MET B 4 -0.556 0.489 -2.899 1.00 0.00 C +ATOM 173 HB2 MET B 4 -1.496 -0.030 -3.149 1.00 0.00 H +ATOM 174 HB3 MET B 4 -0.715 1.455 -3.292 1.00 0.00 H +ATOM 175 CG MET B 4 0.511 -0.006 -3.813 1.00 0.00 C +ATOM 176 HG2 MET B 4 0.296 0.641 -4.692 1.00 0.00 H +ATOM 177 HG3 MET B 4 1.495 0.304 -3.438 1.00 0.00 H +ATOM 178 SD MET B 4 0.586 -1.739 -4.410 1.00 0.00 S +ATOM 179 CE MET B 4 2.306 -1.630 -5.088 1.00 0.00 C +ATOM 180 HE1 MET B 4 3.004 -1.200 -4.366 1.00 0.00 H +ATOM 181 HE2 MET B 4 2.512 -2.649 -5.418 1.00 0.00 H +ATOM 182 HE3 MET B 4 2.141 -0.968 -5.931 1.00 0.00 H +ATOM 183 C MET B 4 -1.409 1.017 -0.577 1.00 0.00 C +ATOM 184 O MET B 4 -2.427 1.545 -1.043 1.00 0.00 O +ATOM 185 N MET B 5 -1.315 0.921 0.744 1.00 0.00 N +ATOM 186 H MET B 5 -0.566 0.362 1.177 1.00 0.00 H +ATOM 187 CA MET B 5 -2.252 1.344 1.844 1.00 0.00 C +ATOM 188 HA MET B 5 -2.273 2.398 1.846 1.00 0.00 H +ATOM 189 CB MET B 5 -3.701 0.823 1.679 1.00 0.00 C +ATOM 190 HB2 MET B 5 -3.892 0.765 0.605 1.00 0.00 H +ATOM 191 HB3 MET B 5 -3.886 -0.171 2.186 1.00 0.00 H +ATOM 192 CG MET B 5 -4.637 1.900 2.219 1.00 0.00 C +ATOM 193 HG2 MET B 5 -4.599 2.010 3.295 1.00 0.00 H +ATOM 194 HG3 MET B 5 -4.271 2.885 1.768 1.00 0.00 H +ATOM 195 SD MET B 5 -6.249 1.729 1.590 1.00 0.00 S +ATOM 196 CE MET B 5 -6.983 3.100 2.581 1.00 0.00 C +ATOM 197 HE1 MET B 5 -6.456 4.024 2.322 1.00 0.00 H +ATOM 198 HE2 MET B 5 -7.988 3.107 2.233 1.00 0.00 H +ATOM 199 HE3 MET B 5 -7.133 2.795 3.590 1.00 0.00 H +ATOM 200 C MET B 5 -1.578 1.110 3.161 1.00 0.00 C +ATOM 201 O MET B 5 -0.287 1.085 3.126 1.00 0.00 O +ATOM 202 OXT MET B 5 -2.246 1.081 4.230 1.00 0.00 O +TER 203 MET B 5 +ATOM 204 N PHE C 1 -0.817 1.037 6.317 1.00 0.00 N +ATOM 205 H PHE C 1 -0.933 1.998 5.960 1.00 0.00 H +ATOM 206 H2 PHE C 1 -1.186 0.978 7.235 1.00 0.00 H +ATOM 207 H3 PHE C 1 -1.516 0.611 5.702 1.00 0.00 H +ATOM 208 CA PHE C 1 0.461 0.417 6.128 1.00 0.00 C +ATOM 209 HA PHE C 1 0.753 0.587 5.060 1.00 0.00 H +ATOM 210 CB PHE C 1 1.517 1.021 7.091 1.00 0.00 C +ATOM 211 HB2 PHE C 1 1.043 1.078 8.103 1.00 0.00 H +ATOM 212 HB3 PHE C 1 2.290 0.267 7.158 1.00 0.00 H +ATOM 213 CG PHE C 1 2.034 2.445 6.676 1.00 0.00 C +ATOM 214 CD1 PHE C 1 1.169 3.492 7.017 1.00 0.00 C +ATOM 215 HD1 PHE C 1 0.255 3.313 7.551 1.00 0.00 H +ATOM 216 CE1 PHE C 1 1.492 4.848 6.629 1.00 0.00 C +ATOM 217 HE1 PHE C 1 0.886 5.652 6.856 1.00 0.00 H +ATOM 218 CZ PHE C 1 2.772 5.045 6.045 1.00 0.00 C +ATOM 219 HZ PHE C 1 3.083 6.001 5.895 1.00 0.00 H +ATOM 220 CE2 PHE C 1 3.596 4.012 5.614 1.00 0.00 C +ATOM 221 HE2 PHE C 1 4.532 4.143 5.131 1.00 0.00 H +ATOM 222 CD2 PHE C 1 3.264 2.700 6.000 1.00 0.00 C +ATOM 223 HD2 PHE C 1 4.001 1.955 5.815 1.00 0.00 H +ATOM 224 C PHE C 1 0.327 -1.068 6.339 1.00 0.00 C +ATOM 225 O PHE C 1 -0.695 -1.454 6.913 1.00 0.00 O +ATOM 226 N PHE C 2 1.330 -1.910 6.071 1.00 0.00 N +ATOM 227 H PHE C 2 1.118 -2.872 6.276 1.00 0.00 H +ATOM 228 CA PHE C 2 2.406 -1.631 5.125 1.00 0.00 C +ATOM 229 HA PHE C 2 2.590 -0.575 5.238 1.00 0.00 H +ATOM 230 CB PHE C 2 3.533 -2.559 5.521 1.00 0.00 C +ATOM 231 HB2 PHE C 2 4.462 -2.227 5.110 1.00 0.00 H +ATOM 232 HB3 PHE C 2 3.571 -2.470 6.554 1.00 0.00 H +ATOM 233 CG PHE C 2 3.298 -4.029 5.305 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.945 -4.608 4.198 1.00 0.00 C +ATOM 235 HD1 PHE C 2 4.594 -3.994 3.598 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.906 -6.005 3.947 1.00 0.00 C +ATOM 237 HE1 PHE C 2 4.349 -6.504 3.099 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.258 -6.831 4.819 1.00 0.00 C +ATOM 239 HZ PHE C 2 3.220 -7.904 4.671 1.00 0.00 H +ATOM 240 CE2 PHE C 2 2.495 -6.241 5.864 1.00 0.00 C +ATOM 241 HE2 PHE C 2 2.085 -6.899 6.581 1.00 0.00 H +ATOM 242 CD2 PHE C 2 2.594 -4.840 6.143 1.00 0.00 C +ATOM 243 HD2 PHE C 2 2.004 -4.494 6.993 1.00 0.00 H +ATOM 244 C PHE C 2 1.837 -1.803 3.647 1.00 0.00 C +ATOM 245 O PHE C 2 1.105 -2.751 3.375 1.00 0.00 O +ATOM 246 N PHE C 3 2.075 -0.992 2.655 1.00 0.00 N +ATOM 247 H PHE C 3 1.470 -1.228 1.910 1.00 0.00 H +ATOM 248 CA PHE C 3 3.177 -0.158 2.244 1.00 0.00 C +ATOM 249 HA PHE C 3 2.656 0.579 1.584 1.00 0.00 H +ATOM 250 CB PHE C 3 3.730 0.655 3.426 1.00 0.00 C +ATOM 251 HB2 PHE C 3 2.869 1.251 3.807 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.143 0.003 4.115 1.00 0.00 H +ATOM 253 CG PHE C 3 4.749 1.679 3.032 1.00 0.00 C +ATOM 254 CD1 PHE C 3 4.516 2.649 2.032 1.00 0.00 C +ATOM 255 HD1 PHE C 3 3.615 2.835 1.587 1.00 0.00 H +ATOM 256 CE1 PHE C 3 5.600 3.301 1.422 1.00 0.00 C +ATOM 257 HE1 PHE C 3 5.439 3.850 0.485 1.00 0.00 H +ATOM 258 CZ PHE C 3 6.924 3.067 1.876 1.00 0.00 C +ATOM 259 HZ PHE C 3 7.676 3.705 1.460 1.00 0.00 H +ATOM 260 CE2 PHE C 3 7.185 2.188 2.983 1.00 0.00 C +ATOM 261 HE2 PHE C 3 8.200 2.081 3.328 1.00 0.00 H +ATOM 262 CD2 PHE C 3 6.048 1.495 3.499 1.00 0.00 C +ATOM 263 HD2 PHE C 3 6.255 0.995 4.414 1.00 0.00 H +ATOM 264 C PHE C 3 4.173 -0.866 1.301 1.00 0.00 C +ATOM 265 O PHE C 3 4.201 -2.075 1.190 1.00 0.00 O +ATOM 266 N PHE C 4 4.944 -0.111 0.525 1.00 0.00 N +ATOM 267 H PHE C 4 4.998 0.857 0.808 1.00 0.00 H +ATOM 268 CA PHE C 4 5.450 -0.299 -0.823 1.00 0.00 C +ATOM 269 HA PHE C 4 6.127 0.469 -1.118 1.00 0.00 H +ATOM 270 CB PHE C 4 6.388 -1.475 -0.951 1.00 0.00 C +ATOM 271 HB2 PHE C 4 5.823 -2.389 -1.097 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.925 -1.296 -1.814 1.00 0.00 H +ATOM 273 CG PHE C 4 7.296 -1.671 0.301 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.209 -0.690 0.734 1.00 0.00 C +ATOM 275 HD1 PHE C 4 8.320 0.240 0.169 1.00 0.00 H +ATOM 276 CE1 PHE C 4 8.891 -0.820 1.931 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.647 -0.091 2.247 1.00 0.00 H +ATOM 278 CZ PHE C 4 8.717 -2.010 2.664 1.00 0.00 C +ATOM 279 HZ PHE C 4 9.312 -2.191 3.556 1.00 0.00 H +ATOM 280 CE2 PHE C 4 7.803 -3.023 2.211 1.00 0.00 C +ATOM 281 HE2 PHE C 4 7.609 -3.939 2.741 1.00 0.00 H +ATOM 282 CD2 PHE C 4 7.144 -2.793 1.020 1.00 0.00 C +ATOM 283 HD2 PHE C 4 6.492 -3.497 0.643 1.00 0.00 H +ATOM 284 C PHE C 4 4.281 -0.330 -1.797 1.00 0.00 C +ATOM 285 O PHE C 4 3.779 -1.372 -2.168 1.00 0.00 O +ATOM 286 N PHE C 5 3.837 0.858 -2.289 1.00 0.00 N +ATOM 287 H PHE C 5 3.178 0.839 -3.032 1.00 0.00 H +ATOM 288 CA PHE C 5 4.354 2.152 -2.008 1.00 0.00 C +ATOM 289 HA PHE C 5 5.126 2.184 -1.263 1.00 0.00 H +ATOM 290 CB PHE C 5 5.038 2.702 -3.212 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.330 2.945 -3.915 1.00 0.00 H +ATOM 292 HB3 PHE C 5 5.448 3.656 -2.929 1.00 0.00 H +ATOM 293 CG PHE C 5 6.187 1.864 -3.703 1.00 0.00 C +ATOM 294 CD1 PHE C 5 7.481 2.011 -3.133 1.00 0.00 C +ATOM 295 HD1 PHE C 5 7.606 2.746 -2.426 1.00 0.00 H +ATOM 296 CE1 PHE C 5 8.542 1.284 -3.728 1.00 0.00 C +ATOM 297 HE1 PHE C 5 9.553 1.349 -3.384 1.00 0.00 H +ATOM 298 CZ PHE C 5 8.266 0.375 -4.778 1.00 0.00 C +ATOM 299 HZ PHE C 5 9.013 -0.244 -5.179 1.00 0.00 H +ATOM 300 CE2 PHE C 5 6.975 0.293 -5.310 1.00 0.00 C +ATOM 301 HE2 PHE C 5 6.819 -0.283 -6.170 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.923 1.053 -4.776 1.00 0.00 C +ATOM 303 HD2 PHE C 5 4.948 0.944 -5.192 1.00 0.00 H +ATOM 304 C PHE C 5 3.232 3.083 -1.557 1.00 0.00 C +ATOM 305 O PHE C 5 2.121 2.942 -2.104 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.480 4.003 -0.780 1.00 0.00 O +TER 307 PHE C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.06/test.0.leap b/amber/test/cases/protein.06/test.0.leap new file mode 100644 index 00000000..32fc3aa0 --- /dev/null +++ b/amber/test/cases/protein.06/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.1.leap b/amber/test/cases/protein.06/test.1.leap new file mode 100644 index 00000000..dac5bc5f --- /dev/null +++ b/amber/test/cases/protein.06/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.10.leap b/amber/test/cases/protein.06/test.10.leap new file mode 100644 index 00000000..d3a17d59 --- /dev/null +++ b/amber/test/cases/protein.06/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.11.leap b/amber/test/cases/protein.06/test.11.leap new file mode 100644 index 00000000..b6c00a57 --- /dev/null +++ b/amber/test/cases/protein.06/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.12.leap b/amber/test/cases/protein.06/test.12.leap new file mode 100644 index 00000000..d732293a --- /dev/null +++ b/amber/test/cases/protein.06/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.13.leap b/amber/test/cases/protein.06/test.13.leap new file mode 100644 index 00000000..3fa4e79b --- /dev/null +++ b/amber/test/cases/protein.06/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.14.leap b/amber/test/cases/protein.06/test.14.leap new file mode 100644 index 00000000..b630b6d9 --- /dev/null +++ b/amber/test/cases/protein.06/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.15.leap b/amber/test/cases/protein.06/test.15.leap new file mode 100644 index 00000000..933f13ae --- /dev/null +++ b/amber/test/cases/protein.06/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.16.leap b/amber/test/cases/protein.06/test.16.leap new file mode 100644 index 00000000..c9069e39 --- /dev/null +++ b/amber/test/cases/protein.06/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.17.leap b/amber/test/cases/protein.06/test.17.leap new file mode 100644 index 00000000..b9e3b308 --- /dev/null +++ b/amber/test/cases/protein.06/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.18.leap b/amber/test/cases/protein.06/test.18.leap new file mode 100644 index 00000000..c4a58070 --- /dev/null +++ b/amber/test/cases/protein.06/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.19.leap b/amber/test/cases/protein.06/test.19.leap new file mode 100644 index 00000000..f8693287 --- /dev/null +++ b/amber/test/cases/protein.06/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.2.leap b/amber/test/cases/protein.06/test.2.leap new file mode 100644 index 00000000..0e898c37 --- /dev/null +++ b/amber/test/cases/protein.06/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.20.leap b/amber/test/cases/protein.06/test.20.leap new file mode 100644 index 00000000..d1fb5e57 --- /dev/null +++ b/amber/test/cases/protein.06/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.21.leap b/amber/test/cases/protein.06/test.21.leap new file mode 100644 index 00000000..f61c3f8f --- /dev/null +++ b/amber/test/cases/protein.06/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.22.leap b/amber/test/cases/protein.06/test.22.leap new file mode 100644 index 00000000..268797eb --- /dev/null +++ b/amber/test/cases/protein.06/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.3.leap b/amber/test/cases/protein.06/test.3.leap new file mode 100644 index 00000000..c8f772f3 --- /dev/null +++ b/amber/test/cases/protein.06/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.4.leap b/amber/test/cases/protein.06/test.4.leap new file mode 100644 index 00000000..eb83a51f --- /dev/null +++ b/amber/test/cases/protein.06/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.5.leap b/amber/test/cases/protein.06/test.5.leap new file mode 100644 index 00000000..d0c30a42 --- /dev/null +++ b/amber/test/cases/protein.06/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.6.leap b/amber/test/cases/protein.06/test.6.leap new file mode 100644 index 00000000..503323fa --- /dev/null +++ b/amber/test/cases/protein.06/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.7.leap b/amber/test/cases/protein.06/test.7.leap new file mode 100644 index 00000000..4f8a9702 --- /dev/null +++ b/amber/test/cases/protein.06/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.8.leap b/amber/test/cases/protein.06/test.8.leap new file mode 100644 index 00000000..9dc34a32 --- /dev/null +++ b/amber/test/cases/protein.06/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.9.leap b/amber/test/cases/protein.06/test.9.leap new file mode 100644 index 00000000..17fa5fbe --- /dev/null +++ b/amber/test/cases/protein.06/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NPRO PRO PRO PRO CPRO } +chain_2 = sequence { NSER SER SER SER CSER } +chain_3 = sequence { NTHR THR THR THR CTHR } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.06/test.json b/amber/test/cases/protein.06/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.06/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.06/test.pdb b/amber/test/cases/protein.06/test.pdb new file mode 100644 index 00000000..fa3b8595 --- /dev/null +++ b/amber/test/cases/protein.06/test.pdb @@ -0,0 +1,1047 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N PRO A 1 2.091 1.320 2.077 1.00 0.00 N +ATOM 2 H2 PRO A 1 1.837 0.327 2.271 1.00 0.00 H +ATOM 3 H3 PRO A 1 2.253 1.449 3.044 1.00 0.00 H +ATOM 4 CD PRO A 1 3.118 1.219 1.044 1.00 0.00 C +ATOM 5 HD2 PRO A 1 3.673 0.242 0.920 1.00 0.00 H +ATOM 6 HD3 PRO A 1 3.978 2.030 1.029 1.00 0.00 H +ATOM 7 CG PRO A 1 2.639 1.289 -0.348 1.00 0.00 C +ATOM 8 HG2 PRO A 1 2.812 0.173 -0.913 1.00 0.00 H +ATOM 9 HG3 PRO A 1 3.281 2.043 -1.030 1.00 0.00 H +ATOM 10 CB PRO A 1 1.117 1.746 -0.133 1.00 0.00 C +ATOM 11 HB2 PRO A 1 0.502 0.875 -0.421 1.00 0.00 H +ATOM 12 HB3 PRO A 1 0.770 2.599 -0.778 1.00 0.00 H +ATOM 13 CA PRO A 1 1.058 1.974 1.348 1.00 0.00 C +ATOM 14 HA PRO A 1 1.097 3.082 1.484 1.00 0.00 H +ATOM 15 C PRO A 1 -0.289 1.603 1.879 1.00 0.00 C +ATOM 16 O PRO A 1 -0.660 0.448 1.984 1.00 0.00 O +ATOM 17 N PRO A 2 -1.205 2.621 1.989 1.00 0.00 N +ATOM 18 CD PRO A 2 -0.894 4.075 2.132 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -0.475 4.178 1.058 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -0.080 4.317 2.792 1.00 0.00 H +ATOM 21 CG PRO A 2 -2.208 4.860 2.583 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -2.353 5.796 2.102 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -1.890 4.807 3.583 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.362 3.920 2.205 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.847 4.404 1.314 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -4.070 3.846 2.914 1.00 0.00 H +ATOM 27 CA PRO A 2 -2.742 2.594 1.783 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.059 1.887 2.471 1.00 0.00 H +ATOM 29 C PRO A 2 -2.922 2.206 0.323 1.00 0.00 C +ATOM 30 O PRO A 2 -2.018 1.476 -0.306 1.00 0.00 O +ATOM 31 N PRO A 3 -4.095 2.475 -0.241 1.00 0.00 N +ATOM 32 CD PRO A 3 -5.440 2.623 0.422 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -5.470 2.608 1.549 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -6.166 1.834 0.015 1.00 0.00 H +ATOM 35 CG PRO A 3 -6.008 3.901 -0.377 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -5.606 4.800 -0.020 1.00 0.00 H +ATOM 37 HG3 PRO A 3 -6.977 3.708 -0.608 1.00 0.00 H +ATOM 38 CB PRO A 3 -5.412 3.708 -1.789 1.00 0.00 C +ATOM 39 HB2 PRO A 3 -5.253 4.690 -2.344 1.00 0.00 H +ATOM 40 HB3 PRO A 3 -6.003 3.164 -2.538 1.00 0.00 H +ATOM 41 CA PRO A 3 -3.982 3.154 -1.584 1.00 0.00 C +ATOM 42 HA PRO A 3 -4.055 2.370 -2.390 1.00 0.00 H +ATOM 43 C PRO A 3 -2.817 4.096 -1.818 1.00 0.00 C +ATOM 44 O PRO A 3 -2.730 5.012 -1.027 1.00 0.00 O +ATOM 45 N PRO A 4 -1.903 3.854 -2.818 1.00 0.00 N +ATOM 46 CD PRO A 4 -1.896 3.036 -3.960 1.00 0.00 C +ATOM 47 HD2 PRO A 4 -2.927 2.866 -4.420 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -2.077 2.094 -3.611 1.00 0.00 H +ATOM 49 CG PRO A 4 -0.730 3.137 -4.754 1.00 0.00 C +ATOM 50 HG2 PRO A 4 -0.963 4.026 -5.479 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.346 2.321 -5.271 1.00 0.00 H +ATOM 52 CB PRO A 4 0.252 3.720 -3.743 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.993 4.427 -4.248 1.00 0.00 H +ATOM 54 HB3 PRO A 4 0.690 2.990 -3.186 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.615 4.482 -2.800 1.00 0.00 C +ATOM 56 HA PRO A 4 -0.188 4.449 -1.771 1.00 0.00 H +ATOM 57 C PRO A 4 -0.643 6.071 -2.920 1.00 0.00 C +ATOM 58 O PRO A 4 -1.478 6.693 -3.552 1.00 0.00 O +ATOM 59 N PRO A 5 0.412 6.766 -2.399 1.00 0.00 N +ATOM 60 CD PRO A 5 0.502 8.209 -2.461 1.00 0.00 C +ATOM 61 HD2 PRO A 5 -0.335 8.582 -2.053 1.00 0.00 H +ATOM 62 HD3 PRO A 5 0.274 8.558 -3.498 1.00 0.00 H +ATOM 63 CG PRO A 5 1.660 8.551 -1.638 1.00 0.00 C +ATOM 64 HG2 PRO A 5 1.490 8.725 -0.587 1.00 0.00 H +ATOM 65 HG3 PRO A 5 2.298 9.508 -1.804 1.00 0.00 H +ATOM 66 CB PRO A 5 2.650 7.349 -1.861 1.00 0.00 C +ATOM 67 HB2 PRO A 5 3.416 7.208 -1.139 1.00 0.00 H +ATOM 68 HB3 PRO A 5 3.041 7.181 -2.900 1.00 0.00 H +ATOM 69 CA PRO A 5 1.623 6.277 -1.733 1.00 0.00 C +ATOM 70 HA PRO A 5 2.061 5.590 -2.357 1.00 0.00 H +ATOM 71 C PRO A 5 1.392 5.722 -0.362 1.00 0.00 C +ATOM 72 O PRO A 5 0.756 6.380 0.399 1.00 0.00 O +ATOM 73 OXT PRO A 5 1.948 4.544 -0.216 1.00 0.00 O +TER 74 PRO A 5 +ATOM 75 N SER B 1 -2.288 -1.724 1.779 1.00 0.00 N +ATOM 76 H SER B 1 -1.619 -0.982 1.993 1.00 0.00 H +ATOM 77 H2 SER B 1 -2.324 -2.470 2.407 1.00 0.00 H +ATOM 78 H3 SER B 1 -3.185 -1.381 1.831 1.00 0.00 H +ATOM 79 CA SER B 1 -2.015 -2.284 0.453 1.00 0.00 C +ATOM 80 HA SER B 1 -2.230 -1.553 -0.271 1.00 0.00 H +ATOM 81 CB SER B 1 -0.659 -2.875 0.484 1.00 0.00 C +ATOM 82 HB2 SER B 1 0.089 -2.096 0.446 1.00 0.00 H +ATOM 83 HB3 SER B 1 -0.445 -3.237 1.552 1.00 0.00 H +ATOM 84 OG SER B 1 -0.393 -3.634 -0.664 1.00 0.00 O +ATOM 85 HG SER B 1 -0.451 -3.168 -1.868 1.00 0.00 H +ATOM 86 C SER B 1 -3.011 -3.304 0.093 1.00 0.00 C +ATOM 87 O SER B 1 -3.062 -4.373 0.647 1.00 0.00 O +ATOM 88 N SER B 2 -3.793 -3.193 -0.978 1.00 0.00 N +ATOM 89 H SER B 2 -4.477 -3.827 -1.209 1.00 0.00 H +ATOM 90 CA SER B 2 -4.250 -1.991 -1.658 1.00 0.00 C +ATOM 91 HA SER B 2 -5.063 -2.468 -2.253 1.00 0.00 H +ATOM 92 CB SER B 2 -5.076 -1.048 -0.856 1.00 0.00 C +ATOM 93 HB2 SER B 2 -5.504 0.079 -1.022 1.00 0.00 H +ATOM 94 HB3 SER B 2 -6.216 -1.222 -0.675 1.00 0.00 H +ATOM 95 OG SER B 2 -4.560 -0.614 0.337 1.00 0.00 O +ATOM 96 HG SER B 2 -3.677 -0.942 0.472 1.00 0.00 H +ATOM 97 C SER B 2 -3.181 -1.292 -2.478 1.00 0.00 C +ATOM 98 O SER B 2 -3.361 -0.086 -2.954 1.00 0.00 O +ATOM 99 N SER B 3 -1.962 -1.831 -2.644 1.00 0.00 N +ATOM 100 H SER B 3 -1.830 -2.707 -2.103 1.00 0.00 H +ATOM 101 CA SER B 3 -0.940 -1.221 -3.542 1.00 0.00 C +ATOM 102 HA SER B 3 -1.491 -0.565 -4.328 1.00 0.00 H +ATOM 103 CB SER B 3 -0.091 -0.136 -2.838 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.227 0.458 -3.667 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.721 0.494 -2.185 1.00 0.00 H +ATOM 106 OG SER B 3 0.937 -0.920 -2.158 1.00 0.00 O +ATOM 107 HG SER B 3 1.170 -0.431 -1.416 1.00 0.00 H +ATOM 108 C SER B 3 -0.216 -2.166 -4.481 1.00 0.00 C +ATOM 109 O SER B 3 0.943 -2.006 -4.929 1.00 0.00 O +ATOM 110 N SER B 4 -0.940 -3.242 -4.798 1.00 0.00 N +ATOM 111 H SER B 4 -1.932 -3.254 -4.408 1.00 0.00 H +ATOM 112 CA SER B 4 -0.564 -4.325 -5.750 1.00 0.00 C +ATOM 113 HA SER B 4 0.113 -3.898 -6.398 1.00 0.00 H +ATOM 114 CB SER B 4 0.082 -5.630 -5.160 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.870 -6.149 -4.628 1.00 0.00 H +ATOM 116 HB3 SER B 4 0.407 -6.338 -5.867 1.00 0.00 H +ATOM 117 OG SER B 4 1.150 -5.414 -4.319 1.00 0.00 O +ATOM 118 HG SER B 4 1.518 -6.386 -4.345 1.00 0.00 H +ATOM 119 C SER B 4 -1.844 -4.813 -6.445 1.00 0.00 C +ATOM 120 O SER B 4 -2.072 -6.039 -6.725 1.00 0.00 O +ATOM 121 N SER B 5 -2.620 -3.839 -6.803 1.00 0.00 N +ATOM 122 H SER B 5 -2.219 -2.960 -6.530 1.00 0.00 H +ATOM 123 CA SER B 5 -4.153 -3.864 -6.841 1.00 0.00 C +ATOM 124 HA SER B 5 -4.722 -4.802 -7.027 1.00 0.00 H +ATOM 125 CB SER B 5 -4.698 -3.358 -5.517 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.683 -2.204 -5.515 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.762 -3.801 -5.223 1.00 0.00 H +ATOM 128 OG SER B 5 -3.940 -3.784 -4.353 1.00 0.00 O +ATOM 129 HG SER B 5 -4.142 -3.351 -3.446 1.00 0.00 H +ATOM 130 C SER B 5 -4.791 -2.779 -7.872 1.00 0.00 C +ATOM 131 O SER B 5 -3.912 -1.866 -8.247 1.00 0.00 O +ATOM 132 OXT SER B 5 -5.973 -2.929 -8.141 1.00 0.00 O +TER 133 SER B 5 +ATOM 134 N THR C 1 1.582 -3.630 -2.492 1.00 0.00 N +ATOM 135 H THR C 1 0.825 -3.953 -1.875 1.00 0.00 H +ATOM 136 H2 THR C 1 1.514 -3.838 -3.458 1.00 0.00 H +ATOM 137 H3 THR C 1 1.814 -2.724 -2.421 1.00 0.00 H +ATOM 138 CA THR C 1 2.831 -4.332 -2.029 1.00 0.00 C +ATOM 139 HA THR C 1 2.994 -5.339 -2.409 1.00 0.00 H +ATOM 140 CB THR C 1 4.192 -3.553 -2.294 1.00 0.00 C +ATOM 141 HB THR C 1 4.340 -3.655 -3.422 1.00 0.00 H +ATOM 142 CG2 THR C 1 4.106 -2.035 -2.056 1.00 0.00 C +ATOM 143 HG21 THR C 1 3.558 -1.350 -2.724 1.00 0.00 H +ATOM 144 HG22 THR C 1 3.583 -1.863 -1.008 1.00 0.00 H +ATOM 145 HG23 THR C 1 4.997 -1.339 -1.912 1.00 0.00 H +ATOM 146 OG1 THR C 1 5.238 -4.243 -1.633 1.00 0.00 O +ATOM 147 HG1 THR C 1 5.360 -3.862 -0.776 1.00 0.00 H +ATOM 148 C THR C 1 2.662 -4.727 -0.633 1.00 0.00 C +ATOM 149 O THR C 1 2.487 -5.957 -0.342 1.00 0.00 O +ATOM 150 N THR C 2 2.738 -3.822 0.250 1.00 0.00 N +ATOM 151 H THR C 2 3.078 -2.995 -0.011 1.00 0.00 H +ATOM 152 CA THR C 2 2.518 -4.179 1.685 1.00 0.00 C +ATOM 153 HA THR C 2 1.681 -4.992 1.739 1.00 0.00 H +ATOM 154 CB THR C 2 3.789 -4.822 2.275 1.00 0.00 C +ATOM 155 HB THR C 2 4.061 -5.752 1.794 1.00 0.00 H +ATOM 156 CG2 THR C 2 5.066 -4.094 2.158 1.00 0.00 C +ATOM 157 HG21 THR C 2 5.164 -3.230 2.872 1.00 0.00 H +ATOM 158 HG22 THR C 2 5.878 -4.566 2.772 1.00 0.00 H +ATOM 159 HG23 THR C 2 5.507 -4.046 1.243 1.00 0.00 H +ATOM 160 OG1 THR C 2 3.576 -5.113 3.694 1.00 0.00 O +ATOM 161 HG1 THR C 2 3.532 -4.312 4.221 1.00 0.00 H +ATOM 162 C THR C 2 2.046 -2.936 2.371 1.00 0.00 C +ATOM 163 O THR C 2 2.221 -1.759 1.999 1.00 0.00 O +ATOM 164 N THR C 3 1.287 -3.181 3.585 1.00 0.00 N +ATOM 165 H THR C 3 1.158 -4.083 3.922 1.00 0.00 H +ATOM 166 CA THR C 3 0.862 -2.066 4.501 1.00 0.00 C +ATOM 167 HA THR C 3 0.729 -1.331 3.836 1.00 0.00 H +ATOM 168 CB THR C 3 -0.585 -2.298 5.113 1.00 0.00 C +ATOM 169 HB THR C 3 -0.195 -3.167 5.764 1.00 0.00 H +ATOM 170 CG2 THR C 3 -1.251 -1.163 5.847 1.00 0.00 C +ATOM 171 HG21 THR C 3 -1.283 -0.488 5.077 1.00 0.00 H +ATOM 172 HG22 THR C 3 -2.273 -1.255 6.441 1.00 0.00 H +ATOM 173 HG23 THR C 3 -0.573 -0.804 6.582 1.00 0.00 H +ATOM 174 OG1 THR C 3 -1.607 -2.620 4.271 1.00 0.00 O +ATOM 175 HG1 THR C 3 -1.832 -1.738 4.014 1.00 0.00 H +ATOM 176 C THR C 3 2.075 -1.770 5.391 1.00 0.00 C +ATOM 177 O THR C 3 1.962 -1.823 6.647 1.00 0.00 O +ATOM 178 N THR C 4 3.204 -1.503 4.810 1.00 0.00 N +ATOM 179 H THR C 4 3.170 -1.567 3.805 1.00 0.00 H +ATOM 180 CA THR C 4 4.316 -0.780 5.381 1.00 0.00 C +ATOM 181 HA THR C 4 4.352 -0.954 6.438 1.00 0.00 H +ATOM 182 CB THR C 4 5.633 -1.215 4.883 1.00 0.00 C +ATOM 183 HB THR C 4 5.751 -2.295 4.873 1.00 0.00 H +ATOM 184 CG2 THR C 4 6.189 -0.852 3.468 1.00 0.00 C +ATOM 185 HG21 THR C 4 6.723 -1.627 3.012 1.00 0.00 H +ATOM 186 HG22 THR C 4 5.367 -0.764 2.799 1.00 0.00 H +ATOM 187 HG23 THR C 4 6.597 0.139 3.402 1.00 0.00 H +ATOM 188 OG1 THR C 4 6.650 -0.778 5.758 1.00 0.00 O +ATOM 189 HG1 THR C 4 7.362 -1.512 5.966 1.00 0.00 H +ATOM 190 C THR C 4 4.001 0.782 5.136 1.00 0.00 C +ATOM 191 O THR C 4 4.158 1.315 4.068 1.00 0.00 O +ATOM 192 N THR C 5 3.322 1.442 6.136 1.00 0.00 N +ATOM 193 H THR C 5 3.192 1.022 7.007 1.00 0.00 H +ATOM 194 CA THR C 5 2.392 2.551 5.963 1.00 0.00 C +ATOM 195 HA THR C 5 2.600 3.115 5.174 1.00 0.00 H +ATOM 196 CB THR C 5 0.957 2.061 5.677 1.00 0.00 C +ATOM 197 HB THR C 5 0.747 1.341 6.563 1.00 0.00 H +ATOM 198 CG2 THR C 5 0.036 3.205 5.637 1.00 0.00 C +ATOM 199 HG21 THR C 5 -0.601 3.502 6.477 1.00 0.00 H +ATOM 200 HG22 THR C 5 0.518 4.109 5.211 1.00 0.00 H +ATOM 201 HG23 THR C 5 -0.777 2.683 5.026 1.00 0.00 H +ATOM 202 OG1 THR C 5 0.950 1.292 4.552 1.00 0.00 O +ATOM 203 HG1 THR C 5 1.115 1.839 3.794 1.00 0.00 H +ATOM 204 C THR C 5 2.503 3.296 7.337 1.00 0.00 C +ATOM 205 O THR C 5 2.478 2.615 8.370 1.00 0.00 O +ATOM 206 OXT THR C 5 2.497 4.489 7.179 1.00 0.00 O +TER 207 THR C 5 +ENDMDL +MODEL 2 +ATOM 1 N PRO A 1 2.179 1.430 2.497 1.00 0.00 N +ATOM 2 H2 PRO A 1 1.801 0.522 2.749 1.00 0.00 H +ATOM 3 H3 PRO A 1 2.342 2.090 3.341 1.00 0.00 H +ATOM 4 CD PRO A 1 3.409 1.440 1.649 1.00 0.00 C +ATOM 5 HD2 PRO A 1 4.033 0.530 1.830 1.00 0.00 H +ATOM 6 HD3 PRO A 1 3.863 2.346 1.874 1.00 0.00 H +ATOM 7 CG PRO A 1 3.083 1.611 0.135 1.00 0.00 C +ATOM 8 HG2 PRO A 1 3.492 0.670 -0.401 1.00 0.00 H +ATOM 9 HG3 PRO A 1 3.606 2.493 -0.242 1.00 0.00 H +ATOM 10 CB PRO A 1 1.571 1.635 0.218 1.00 0.00 C +ATOM 11 HB2 PRO A 1 1.084 0.636 0.134 1.00 0.00 H +ATOM 12 HB3 PRO A 1 1.292 2.451 -0.427 1.00 0.00 H +ATOM 13 CA PRO A 1 1.220 2.073 1.660 1.00 0.00 C +ATOM 14 HA PRO A 1 1.336 3.111 1.756 1.00 0.00 H +ATOM 15 C PRO A 1 -0.368 1.794 2.059 1.00 0.00 C +ATOM 16 O PRO A 1 -0.632 0.645 2.227 1.00 0.00 O +ATOM 17 N PRO A 2 -1.240 2.787 2.047 1.00 0.00 N +ATOM 18 CD PRO A 2 -0.807 4.159 1.962 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -0.761 4.274 0.803 1.00 0.00 H +ATOM 20 HD3 PRO A 2 0.224 4.514 2.306 1.00 0.00 H +ATOM 21 CG PRO A 2 -1.952 4.836 2.691 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -2.032 5.865 2.402 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -1.876 4.587 3.791 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.169 4.054 2.181 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.685 4.467 1.356 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -3.917 4.111 2.930 1.00 0.00 H +ATOM 27 CA PRO A 2 -2.674 2.682 1.868 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.107 1.889 2.483 1.00 0.00 H +ATOM 29 C PRO A 2 -2.926 2.260 0.400 1.00 0.00 C +ATOM 30 O PRO A 2 -2.112 1.671 -0.334 1.00 0.00 O +ATOM 31 N PRO A 3 -4.135 2.507 -0.262 1.00 0.00 N +ATOM 32 CD PRO A 3 -5.462 2.563 0.306 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -5.410 2.805 1.272 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -5.974 1.549 0.148 1.00 0.00 H +ATOM 35 CG PRO A 3 -6.293 3.535 -0.524 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -6.120 4.548 -0.184 1.00 0.00 H +ATOM 37 HG3 PRO A 3 -7.361 3.505 -0.735 1.00 0.00 H +ATOM 38 CB PRO A 3 -5.609 3.349 -1.887 1.00 0.00 C +ATOM 39 HB2 PRO A 3 -5.570 4.203 -2.518 1.00 0.00 H +ATOM 40 HB3 PRO A 3 -6.015 2.564 -2.438 1.00 0.00 H +ATOM 41 CA PRO A 3 -4.092 2.973 -1.665 1.00 0.00 C +ATOM 42 HA PRO A 3 -3.864 2.190 -2.312 1.00 0.00 H +ATOM 43 C PRO A 3 -3.089 4.069 -1.813 1.00 0.00 C +ATOM 44 O PRO A 3 -3.258 5.098 -1.181 1.00 0.00 O +ATOM 45 N PRO A 4 -2.039 3.845 -2.673 1.00 0.00 N +ATOM 46 CD PRO A 4 -1.937 2.790 -3.732 1.00 0.00 C +ATOM 47 HD2 PRO A 4 -2.718 3.098 -4.447 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -1.881 1.915 -3.209 1.00 0.00 H +ATOM 49 CG PRO A 4 -0.655 3.133 -4.463 1.00 0.00 C +ATOM 50 HG2 PRO A 4 -0.751 3.604 -5.394 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.163 2.167 -4.701 1.00 0.00 H +ATOM 52 CB PRO A 4 0.252 3.834 -3.414 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.973 4.529 -3.923 1.00 0.00 H +ATOM 54 HB3 PRO A 4 0.873 3.065 -2.991 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.816 4.479 -2.452 1.00 0.00 C +ATOM 56 HA PRO A 4 -0.613 4.304 -1.456 1.00 0.00 H +ATOM 57 C PRO A 4 -0.726 6.001 -2.762 1.00 0.00 C +ATOM 58 O PRO A 4 -1.647 6.506 -3.436 1.00 0.00 O +ATOM 59 N PRO A 5 0.231 6.726 -2.132 1.00 0.00 N +ATOM 60 CD PRO A 5 0.360 8.150 -2.341 1.00 0.00 C +ATOM 61 HD2 PRO A 5 -0.510 8.756 -2.055 1.00 0.00 H +ATOM 62 HD3 PRO A 5 0.511 8.183 -3.447 1.00 0.00 H +ATOM 63 CG PRO A 5 1.597 8.592 -1.664 1.00 0.00 C +ATOM 64 HG2 PRO A 5 1.344 8.963 -0.721 1.00 0.00 H +ATOM 65 HG3 PRO A 5 2.070 9.442 -2.147 1.00 0.00 H +ATOM 66 CB PRO A 5 2.538 7.379 -1.548 1.00 0.00 C +ATOM 67 HB2 PRO A 5 3.218 7.456 -0.602 1.00 0.00 H +ATOM 68 HB3 PRO A 5 3.092 7.136 -2.482 1.00 0.00 H +ATOM 69 CA PRO A 5 1.530 6.275 -1.518 1.00 0.00 C +ATOM 70 HA PRO A 5 1.882 5.341 -1.952 1.00 0.00 H +ATOM 71 C PRO A 5 1.367 5.760 -0.131 1.00 0.00 C +ATOM 72 O PRO A 5 0.652 6.500 0.657 1.00 0.00 O +ATOM 73 OXT PRO A 5 1.804 4.648 0.214 1.00 0.00 O +TER 74 PRO A 5 +ATOM 75 N SER B 1 -2.264 -1.778 1.790 1.00 0.00 N +ATOM 76 H SER B 1 -1.660 -0.993 1.908 1.00 0.00 H +ATOM 77 H2 SER B 1 -2.101 -2.468 2.475 1.00 0.00 H +ATOM 78 H3 SER B 1 -3.194 -1.427 1.892 1.00 0.00 H +ATOM 79 CA SER B 1 -2.084 -2.291 0.420 1.00 0.00 C +ATOM 80 HA SER B 1 -2.176 -1.443 -0.175 1.00 0.00 H +ATOM 81 CB SER B 1 -0.653 -2.802 0.203 1.00 0.00 C +ATOM 82 HB2 SER B 1 0.101 -2.006 0.142 1.00 0.00 H +ATOM 83 HB3 SER B 1 -0.462 -3.432 1.125 1.00 0.00 H +ATOM 84 OG SER B 1 -0.696 -3.411 -1.060 1.00 0.00 O +ATOM 85 HG SER B 1 -0.216 -2.874 -1.806 1.00 0.00 H +ATOM 86 C SER B 1 -3.086 -3.277 0.003 1.00 0.00 C +ATOM 87 O SER B 1 -3.059 -4.376 0.626 1.00 0.00 O +ATOM 88 N SER B 2 -3.905 -3.205 -1.041 1.00 0.00 N +ATOM 89 H SER B 2 -4.545 -3.997 -1.407 1.00 0.00 H +ATOM 90 CA SER B 2 -4.235 -1.909 -1.691 1.00 0.00 C +ATOM 91 HA SER B 2 -5.019 -2.350 -2.385 1.00 0.00 H +ATOM 92 CB SER B 2 -5.158 -1.050 -0.732 1.00 0.00 C +ATOM 93 HB2 SER B 2 -5.512 -0.134 -1.349 1.00 0.00 H +ATOM 94 HB3 SER B 2 -6.105 -1.456 -0.647 1.00 0.00 H +ATOM 95 OG SER B 2 -4.768 -0.821 0.594 1.00 0.00 O +ATOM 96 HG SER B 2 -4.502 0.075 0.686 1.00 0.00 H +ATOM 97 C SER B 2 -3.326 -1.092 -2.540 1.00 0.00 C +ATOM 98 O SER B 2 -3.748 -0.067 -3.079 1.00 0.00 O +ATOM 99 N SER B 3 -2.057 -1.439 -2.616 1.00 0.00 N +ATOM 100 H SER B 3 -1.739 -2.297 -2.106 1.00 0.00 H +ATOM 101 CA SER B 3 -1.054 -0.879 -3.612 1.00 0.00 C +ATOM 102 HA SER B 3 -1.516 -0.316 -4.397 1.00 0.00 H +ATOM 103 CB SER B 3 -0.075 -0.028 -2.790 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.423 0.650 -3.413 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.623 0.575 -2.018 1.00 0.00 H +ATOM 106 OG SER B 3 0.761 -0.839 -2.017 1.00 0.00 O +ATOM 107 HG SER B 3 0.890 -0.550 -1.228 1.00 0.00 H +ATOM 108 C SER B 3 -0.321 -1.904 -4.488 1.00 0.00 C +ATOM 109 O SER B 3 0.615 -1.604 -5.177 1.00 0.00 O +ATOM 110 N SER B 4 -0.818 -3.159 -4.543 1.00 0.00 N +ATOM 111 H SER B 4 -1.585 -3.406 -3.813 1.00 0.00 H +ATOM 112 CA SER B 4 -0.578 -4.077 -5.739 1.00 0.00 C +ATOM 113 HA SER B 4 0.018 -3.617 -6.490 1.00 0.00 H +ATOM 114 CB SER B 4 0.301 -5.340 -5.334 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.146 -5.933 -4.501 1.00 0.00 H +ATOM 116 HB3 SER B 4 0.349 -6.050 -6.147 1.00 0.00 H +ATOM 117 OG SER B 4 1.597 -4.991 -4.839 1.00 0.00 O +ATOM 118 HG SER B 4 1.322 -4.223 -4.700 1.00 0.00 H +ATOM 119 C SER B 4 -1.844 -4.507 -6.361 1.00 0.00 C +ATOM 120 O SER B 4 -2.050 -5.663 -6.735 1.00 0.00 O +ATOM 121 N SER B 5 -2.743 -3.528 -6.502 1.00 0.00 N +ATOM 122 H SER B 5 -2.333 -2.688 -6.515 1.00 0.00 H +ATOM 123 CA SER B 5 -4.231 -3.631 -6.445 1.00 0.00 C +ATOM 124 HA SER B 5 -4.594 -4.574 -6.560 1.00 0.00 H +ATOM 125 CB SER B 5 -4.722 -3.120 -5.106 1.00 0.00 C +ATOM 126 HB2 SER B 5 -5.085 -2.092 -5.129 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.757 -3.453 -5.045 1.00 0.00 H +ATOM 128 OG SER B 5 -3.972 -3.668 -4.052 1.00 0.00 O +ATOM 129 HG SER B 5 -3.812 -3.259 -3.781 1.00 0.00 H +ATOM 130 C SER B 5 -4.818 -2.831 -7.615 1.00 0.00 C +ATOM 131 O SER B 5 -4.579 -1.653 -7.691 1.00 0.00 O +ATOM 132 OXT SER B 5 -5.638 -3.440 -8.369 1.00 0.00 O +TER 133 SER B 5 +ATOM 134 N THR C 1 1.749 -3.581 -2.517 1.00 0.00 N +ATOM 135 H THR C 1 0.892 -4.097 -2.277 1.00 0.00 H +ATOM 136 H2 THR C 1 1.685 -3.366 -3.544 1.00 0.00 H +ATOM 137 H3 THR C 1 1.682 -2.736 -2.049 1.00 0.00 H +ATOM 138 CA THR C 1 3.004 -4.303 -2.154 1.00 0.00 C +ATOM 139 HA THR C 1 3.002 -5.195 -2.869 1.00 0.00 H +ATOM 140 CB THR C 1 4.148 -3.366 -2.480 1.00 0.00 C +ATOM 141 HB THR C 1 4.219 -3.340 -3.566 1.00 0.00 H +ATOM 142 CG2 THR C 1 4.041 -1.869 -1.924 1.00 0.00 C +ATOM 143 HG21 THR C 1 3.167 -1.360 -2.343 1.00 0.00 H +ATOM 144 HG22 THR C 1 3.886 -1.826 -0.839 1.00 0.00 H +ATOM 145 HG23 THR C 1 4.991 -1.456 -2.355 1.00 0.00 H +ATOM 146 OG1 THR C 1 5.377 -3.948 -1.946 1.00 0.00 O +ATOM 147 HG1 THR C 1 5.954 -4.304 -2.572 1.00 0.00 H +ATOM 148 C THR C 1 2.752 -4.886 -0.756 1.00 0.00 C +ATOM 149 O THR C 1 2.396 -6.083 -0.702 1.00 0.00 O +ATOM 150 N THR C 2 2.917 -4.139 0.301 1.00 0.00 N +ATOM 151 H THR C 2 3.426 -3.227 0.287 1.00 0.00 H +ATOM 152 CA THR C 2 2.542 -4.408 1.739 1.00 0.00 C +ATOM 153 HA THR C 2 1.600 -4.893 1.689 1.00 0.00 H +ATOM 154 CB THR C 2 3.604 -5.266 2.435 1.00 0.00 C +ATOM 155 HB THR C 2 3.753 -6.128 1.818 1.00 0.00 H +ATOM 156 CG2 THR C 2 4.989 -4.552 2.738 1.00 0.00 C +ATOM 157 HG21 THR C 2 4.677 -3.731 3.463 1.00 0.00 H +ATOM 158 HG22 THR C 2 5.649 -5.307 3.136 1.00 0.00 H +ATOM 159 HG23 THR C 2 5.399 -4.324 1.826 1.00 0.00 H +ATOM 160 OG1 THR C 2 3.046 -5.736 3.688 1.00 0.00 O +ATOM 161 HG1 THR C 2 3.141 -4.754 4.346 1.00 0.00 H +ATOM 162 C THR C 2 2.195 -3.172 2.463 1.00 0.00 C +ATOM 163 O THR C 2 2.384 -2.067 2.022 1.00 0.00 O +ATOM 164 N THR C 3 1.687 -3.376 3.702 1.00 0.00 N +ATOM 165 H THR C 3 1.576 -4.385 4.026 1.00 0.00 H +ATOM 166 CA THR C 3 1.168 -2.189 4.382 1.00 0.00 C +ATOM 167 HA THR C 3 0.980 -1.433 3.748 1.00 0.00 H +ATOM 168 CB THR C 3 -0.189 -2.514 5.144 1.00 0.00 C +ATOM 169 HB THR C 3 -0.123 -3.403 5.834 1.00 0.00 H +ATOM 170 CG2 THR C 3 -0.698 -1.309 5.922 1.00 0.00 C +ATOM 171 HG21 THR C 3 -0.699 -0.427 5.308 1.00 0.00 H +ATOM 172 HG22 THR C 3 -1.724 -1.623 6.339 1.00 0.00 H +ATOM 173 HG23 THR C 3 -0.074 -1.231 6.869 1.00 0.00 H +ATOM 174 OG1 THR C 3 -1.053 -2.698 4.115 1.00 0.00 O +ATOM 175 HG1 THR C 3 -1.384 -3.602 4.222 1.00 0.00 H +ATOM 176 C THR C 3 2.225 -1.648 5.391 1.00 0.00 C +ATOM 177 O THR C 3 2.188 -1.973 6.570 1.00 0.00 O +ATOM 178 N THR C 4 3.200 -0.914 4.847 1.00 0.00 N +ATOM 179 H THR C 4 3.280 -0.770 3.851 1.00 0.00 H +ATOM 180 CA THR C 4 4.328 -0.317 5.552 1.00 0.00 C +ATOM 181 HA THR C 4 4.284 -0.476 6.549 1.00 0.00 H +ATOM 182 CB THR C 4 5.665 -0.912 5.034 1.00 0.00 C +ATOM 183 HB THR C 4 5.645 -1.938 5.441 1.00 0.00 H +ATOM 184 CG2 THR C 4 5.851 -1.079 3.500 1.00 0.00 C +ATOM 185 HG21 THR C 4 6.706 -1.710 3.271 1.00 0.00 H +ATOM 186 HG22 THR C 4 5.036 -1.493 2.943 1.00 0.00 H +ATOM 187 HG23 THR C 4 6.054 -0.085 3.146 1.00 0.00 H +ATOM 188 OG1 THR C 4 6.867 -0.407 5.519 1.00 0.00 O +ATOM 189 HG1 THR C 4 7.140 -0.718 6.116 1.00 0.00 H +ATOM 190 C THR C 4 4.249 1.220 5.432 1.00 0.00 C +ATOM 191 O THR C 4 4.559 1.853 4.399 1.00 0.00 O +ATOM 192 N THR C 5 3.604 1.773 6.465 1.00 0.00 N +ATOM 193 H THR C 5 3.540 1.360 7.342 1.00 0.00 H +ATOM 194 CA THR C 5 2.673 2.898 6.314 1.00 0.00 C +ATOM 195 HA THR C 5 2.965 3.549 5.495 1.00 0.00 H +ATOM 196 CB THR C 5 1.175 2.506 6.196 1.00 0.00 C +ATOM 197 HB THR C 5 0.842 1.828 6.879 1.00 0.00 H +ATOM 198 CG2 THR C 5 0.225 3.657 6.115 1.00 0.00 C +ATOM 199 HG21 THR C 5 0.043 4.067 7.067 1.00 0.00 H +ATOM 200 HG22 THR C 5 0.652 4.433 5.358 1.00 0.00 H +ATOM 201 HG23 THR C 5 -0.711 3.263 5.836 1.00 0.00 H +ATOM 202 OG1 THR C 5 0.958 1.914 4.968 1.00 0.00 O +ATOM 203 HG1 THR C 5 1.168 2.428 4.348 1.00 0.00 H +ATOM 204 C THR C 5 2.892 3.649 7.571 1.00 0.00 C +ATOM 205 O THR C 5 2.724 3.067 8.663 1.00 0.00 O +ATOM 206 OXT THR C 5 3.049 4.940 7.482 1.00 0.00 O +TER 207 THR C 5 +ENDMDL +MODEL 3 +ATOM 1 N PRO A 1 2.109 1.240 2.459 1.00 0.00 N +ATOM 2 H2 PRO A 1 2.084 0.209 2.649 1.00 0.00 H +ATOM 3 H3 PRO A 1 2.122 1.680 3.389 1.00 0.00 H +ATOM 4 CD PRO A 1 3.310 1.541 1.649 1.00 0.00 C +ATOM 5 HD2 PRO A 1 3.995 0.669 1.631 1.00 0.00 H +ATOM 6 HD3 PRO A 1 3.808 2.360 2.144 1.00 0.00 H +ATOM 7 CG PRO A 1 2.970 1.740 0.189 1.00 0.00 C +ATOM 8 HG2 PRO A 1 3.523 0.979 -0.367 1.00 0.00 H +ATOM 9 HG3 PRO A 1 3.252 2.762 -0.012 1.00 0.00 H +ATOM 10 CB PRO A 1 1.447 1.549 0.199 1.00 0.00 C +ATOM 11 HB2 PRO A 1 1.086 0.552 -0.139 1.00 0.00 H +ATOM 12 HB3 PRO A 1 1.008 2.230 -0.453 1.00 0.00 H +ATOM 13 CA PRO A 1 1.099 1.868 1.656 1.00 0.00 C +ATOM 14 HA PRO A 1 1.184 2.932 1.664 1.00 0.00 H +ATOM 15 C PRO A 1 -0.277 1.427 2.006 1.00 0.00 C +ATOM 16 O PRO A 1 -0.520 0.200 1.979 1.00 0.00 O +ATOM 17 N PRO A 2 -1.240 2.318 2.345 1.00 0.00 N +ATOM 18 CD PRO A 2 -0.894 3.727 2.449 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -0.723 4.159 1.475 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -0.041 3.823 3.149 1.00 0.00 H +ATOM 21 CG PRO A 2 -2.040 4.358 3.195 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -1.985 5.383 3.011 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -1.976 4.360 4.204 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.258 3.563 2.714 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.737 4.171 1.969 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -3.958 3.269 3.483 1.00 0.00 H +ATOM 27 CA PRO A 2 -2.722 2.226 2.095 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.196 1.448 2.612 1.00 0.00 H +ATOM 29 C PRO A 2 -2.962 2.127 0.551 1.00 0.00 C +ATOM 30 O PRO A 2 -2.063 1.759 -0.194 1.00 0.00 O +ATOM 31 N PRO A 3 -4.091 2.514 -0.063 1.00 0.00 N +ATOM 32 CD PRO A 3 -5.399 2.665 0.454 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -5.441 3.299 1.410 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -5.926 1.725 0.587 1.00 0.00 H +ATOM 35 CG PRO A 3 -6.206 3.358 -0.644 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -6.192 4.464 -0.552 1.00 0.00 H +ATOM 37 HG3 PRO A 3 -7.202 2.963 -0.726 1.00 0.00 H +ATOM 38 CB PRO A 3 -5.574 2.933 -1.995 1.00 0.00 C +ATOM 39 HB2 PRO A 3 -5.535 3.773 -2.749 1.00 0.00 H +ATOM 40 HB3 PRO A 3 -6.031 1.982 -2.258 1.00 0.00 H +ATOM 41 CA PRO A 3 -4.079 2.796 -1.546 1.00 0.00 C +ATOM 42 HA PRO A 3 -3.638 1.851 -1.909 1.00 0.00 H +ATOM 43 C PRO A 3 -3.063 4.003 -1.726 1.00 0.00 C +ATOM 44 O PRO A 3 -3.252 5.043 -1.141 1.00 0.00 O +ATOM 45 N PRO A 4 -2.079 3.816 -2.655 1.00 0.00 N +ATOM 46 CD PRO A 4 -2.026 2.932 -3.777 1.00 0.00 C +ATOM 47 HD2 PRO A 4 -3.021 2.760 -4.162 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -1.708 2.002 -3.609 1.00 0.00 H +ATOM 49 CG PRO A 4 -1.161 3.597 -4.836 1.00 0.00 C +ATOM 50 HG2 PRO A 4 -1.730 4.369 -5.259 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.821 2.899 -5.665 1.00 0.00 H +ATOM 52 CB PRO A 4 -0.029 4.136 -3.925 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.526 5.001 -4.386 1.00 0.00 H +ATOM 54 HB3 PRO A 4 0.673 3.334 -3.673 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.833 4.570 -2.641 1.00 0.00 C +ATOM 56 HA PRO A 4 -0.393 4.357 -1.718 1.00 0.00 H +ATOM 57 C PRO A 4 -0.996 6.156 -2.551 1.00 0.00 C +ATOM 58 O PRO A 4 -1.817 6.767 -3.181 1.00 0.00 O +ATOM 59 N PRO A 5 0.066 6.782 -2.116 1.00 0.00 N +ATOM 60 CD PRO A 5 0.177 8.238 -2.186 1.00 0.00 C +ATOM 61 HD2 PRO A 5 -0.517 8.894 -1.713 1.00 0.00 H +ATOM 62 HD3 PRO A 5 0.109 8.608 -3.231 1.00 0.00 H +ATOM 63 CG PRO A 5 1.599 8.568 -1.668 1.00 0.00 C +ATOM 64 HG2 PRO A 5 1.531 8.786 -0.662 1.00 0.00 H +ATOM 65 HG3 PRO A 5 2.008 9.415 -2.169 1.00 0.00 H +ATOM 66 CB PRO A 5 2.413 7.364 -1.760 1.00 0.00 C +ATOM 67 HB2 PRO A 5 3.093 7.188 -0.925 1.00 0.00 H +ATOM 68 HB3 PRO A 5 3.007 7.315 -2.707 1.00 0.00 H +ATOM 69 CA PRO A 5 1.344 6.244 -1.648 1.00 0.00 C +ATOM 70 HA PRO A 5 1.551 5.332 -2.237 1.00 0.00 H +ATOM 71 C PRO A 5 1.266 5.827 -0.140 1.00 0.00 C +ATOM 72 O PRO A 5 0.853 6.630 0.782 1.00 0.00 O +ATOM 73 OXT PRO A 5 1.536 4.613 0.058 1.00 0.00 O +TER 74 PRO A 5 +ATOM 75 N SER B 1 -2.217 -2.174 1.829 1.00 0.00 N +ATOM 76 H SER B 1 -1.467 -1.488 1.978 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.996 -2.880 2.547 1.00 0.00 H +ATOM 78 H3 SER B 1 -3.076 -1.625 1.942 1.00 0.00 H +ATOM 79 CA SER B 1 -2.096 -2.564 0.454 1.00 0.00 C +ATOM 80 HA SER B 1 -2.233 -1.711 -0.158 1.00 0.00 H +ATOM 81 CB SER B 1 -0.607 -3.114 0.186 1.00 0.00 C +ATOM 82 HB2 SER B 1 0.161 -2.399 0.457 1.00 0.00 H +ATOM 83 HB3 SER B 1 -0.448 -3.837 0.995 1.00 0.00 H +ATOM 84 OG SER B 1 -0.422 -3.813 -1.035 1.00 0.00 O +ATOM 85 HG SER B 1 -0.391 -4.688 -0.782 1.00 0.00 H +ATOM 86 C SER B 1 -3.047 -3.638 0.140 1.00 0.00 C +ATOM 87 O SER B 1 -3.311 -4.684 0.788 1.00 0.00 O +ATOM 88 N SER B 2 -3.935 -3.379 -0.895 1.00 0.00 N +ATOM 89 H SER B 2 -4.167 -4.285 -1.379 1.00 0.00 H +ATOM 90 CA SER B 2 -4.340 -2.175 -1.597 1.00 0.00 C +ATOM 91 HA SER B 2 -4.933 -2.583 -2.440 1.00 0.00 H +ATOM 92 CB SER B 2 -5.272 -1.334 -0.655 1.00 0.00 C +ATOM 93 HB2 SER B 2 -5.446 -0.382 -1.151 1.00 0.00 H +ATOM 94 HB3 SER B 2 -6.171 -1.920 -0.536 1.00 0.00 H +ATOM 95 OG SER B 2 -4.735 -1.147 0.670 1.00 0.00 O +ATOM 96 HG SER B 2 -4.035 -0.456 0.619 1.00 0.00 H +ATOM 97 C SER B 2 -3.278 -1.353 -2.387 1.00 0.00 C +ATOM 98 O SER B 2 -3.464 -0.189 -2.716 1.00 0.00 O +ATOM 99 N SER B 3 -2.105 -1.879 -2.781 1.00 0.00 N +ATOM 100 H SER B 3 -2.085 -2.875 -2.620 1.00 0.00 H +ATOM 101 CA SER B 3 -1.075 -1.117 -3.597 1.00 0.00 C +ATOM 102 HA SER B 3 -1.529 -0.316 -4.194 1.00 0.00 H +ATOM 103 CB SER B 3 -0.115 -0.276 -2.707 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.376 0.434 -3.339 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.592 0.295 -1.929 1.00 0.00 H +ATOM 106 OG SER B 3 0.764 -1.041 -1.993 1.00 0.00 O +ATOM 107 HG SER B 3 0.188 -1.591 -1.320 1.00 0.00 H +ATOM 108 C SER B 3 -0.305 -2.041 -4.576 1.00 0.00 C +ATOM 109 O SER B 3 0.698 -1.588 -5.120 1.00 0.00 O +ATOM 110 N SER B 4 -0.818 -3.184 -4.799 1.00 0.00 N +ATOM 111 H SER B 4 -1.754 -3.338 -4.519 1.00 0.00 H +ATOM 112 CA SER B 4 -0.381 -4.022 -5.934 1.00 0.00 C +ATOM 113 HA SER B 4 0.246 -3.484 -6.622 1.00 0.00 H +ATOM 114 CB SER B 4 0.486 -5.298 -5.488 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.161 -5.882 -4.817 1.00 0.00 H +ATOM 116 HB3 SER B 4 0.657 -5.883 -6.432 1.00 0.00 H +ATOM 117 OG SER B 4 1.694 -5.070 -4.936 1.00 0.00 O +ATOM 118 HG SER B 4 2.395 -4.252 -5.738 1.00 0.00 H +ATOM 119 C SER B 4 -1.661 -4.469 -6.669 1.00 0.00 C +ATOM 120 O SER B 4 -1.932 -5.703 -6.878 1.00 0.00 O +ATOM 121 N SER B 5 -2.588 -3.479 -6.895 1.00 0.00 N +ATOM 122 H SER B 5 -2.396 -2.523 -6.954 1.00 0.00 H +ATOM 123 CA SER B 5 -4.052 -3.680 -6.775 1.00 0.00 C +ATOM 124 HA SER B 5 -4.372 -4.647 -6.760 1.00 0.00 H +ATOM 125 CB SER B 5 -4.538 -3.139 -5.436 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.309 -2.119 -5.380 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.638 -3.219 -5.389 1.00 0.00 H +ATOM 128 OG SER B 5 -3.848 -3.747 -4.270 1.00 0.00 O +ATOM 129 HG SER B 5 -4.908 -4.626 -4.248 1.00 0.00 H +ATOM 130 C SER B 5 -4.947 -2.935 -7.802 1.00 0.00 C +ATOM 131 O SER B 5 -4.461 -1.880 -8.286 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.087 -3.380 -8.062 1.00 0.00 O +TER 133 SER B 5 +ATOM 134 N THR C 1 1.687 -3.647 -2.678 1.00 0.00 N +ATOM 135 H THR C 1 1.024 -4.254 -2.263 1.00 0.00 H +ATOM 136 H2 THR C 1 1.620 -3.879 -3.638 1.00 0.00 H +ATOM 137 H3 THR C 1 1.507 -2.636 -2.599 1.00 0.00 H +ATOM 138 CA THR C 1 2.983 -3.977 -2.182 1.00 0.00 C +ATOM 139 HA THR C 1 3.331 -4.881 -2.729 1.00 0.00 H +ATOM 140 CB THR C 1 4.037 -2.907 -2.521 1.00 0.00 C +ATOM 141 HB THR C 1 3.798 -2.568 -3.569 1.00 0.00 H +ATOM 142 CG2 THR C 1 4.133 -1.680 -1.679 1.00 0.00 C +ATOM 143 HG21 THR C 1 3.193 -1.065 -1.748 1.00 0.00 H +ATOM 144 HG22 THR C 1 4.361 -1.996 -0.668 1.00 0.00 H +ATOM 145 HG23 THR C 1 4.927 -1.054 -2.120 1.00 0.00 H +ATOM 146 OG1 THR C 1 5.260 -3.527 -2.418 1.00 0.00 O +ATOM 147 HG1 THR C 1 5.435 -4.157 -3.194 1.00 0.00 H +ATOM 148 C THR C 1 2.941 -4.484 -0.727 1.00 0.00 C +ATOM 149 O THR C 1 2.897 -5.715 -0.510 1.00 0.00 O +ATOM 150 N THR C 2 2.780 -3.633 0.299 1.00 0.00 N +ATOM 151 H THR C 2 2.785 -2.669 0.021 1.00 0.00 H +ATOM 152 CA THR C 2 2.507 -4.005 1.703 1.00 0.00 C +ATOM 153 HA THR C 2 1.671 -4.716 1.675 1.00 0.00 H +ATOM 154 CB THR C 2 3.628 -4.794 2.402 1.00 0.00 C +ATOM 155 HB THR C 2 3.821 -5.720 1.834 1.00 0.00 H +ATOM 156 CG2 THR C 2 4.918 -4.006 2.422 1.00 0.00 C +ATOM 157 HG21 THR C 2 4.683 -3.199 3.189 1.00 0.00 H +ATOM 158 HG22 THR C 2 5.650 -4.721 2.892 1.00 0.00 H +ATOM 159 HG23 THR C 2 5.271 -3.497 1.507 1.00 0.00 H +ATOM 160 OG1 THR C 2 3.324 -5.170 3.725 1.00 0.00 O +ATOM 161 HG1 THR C 2 3.390 -4.546 4.164 1.00 0.00 H +ATOM 162 C THR C 2 1.999 -2.751 2.472 1.00 0.00 C +ATOM 163 O THR C 2 2.068 -1.684 1.879 1.00 0.00 O +ATOM 164 N THR C 3 1.561 -2.927 3.652 1.00 0.00 N +ATOM 165 H THR C 3 1.637 -3.908 3.966 1.00 0.00 H +ATOM 166 CA THR C 3 1.001 -1.914 4.563 1.00 0.00 C +ATOM 167 HA THR C 3 0.712 -1.015 4.015 1.00 0.00 H +ATOM 168 CB THR C 3 -0.258 -2.541 5.169 1.00 0.00 C +ATOM 169 HB THR C 3 0.011 -3.399 5.820 1.00 0.00 H +ATOM 170 CG2 THR C 3 -1.046 -1.522 5.912 1.00 0.00 C +ATOM 171 HG21 THR C 3 -1.186 -0.588 5.310 1.00 0.00 H +ATOM 172 HG22 THR C 3 -2.082 -1.863 6.171 1.00 0.00 H +ATOM 173 HG23 THR C 3 -0.600 -1.421 6.919 1.00 0.00 H +ATOM 174 OG1 THR C 3 -1.153 -2.956 4.097 1.00 0.00 O +ATOM 175 HG1 THR C 3 -0.931 -3.793 3.607 1.00 0.00 H +ATOM 176 C THR C 3 2.110 -1.345 5.491 1.00 0.00 C +ATOM 177 O THR C 3 2.024 -1.512 6.717 1.00 0.00 O +ATOM 178 N THR C 4 3.281 -0.889 4.929 1.00 0.00 N +ATOM 179 H THR C 4 3.248 -0.738 3.915 1.00 0.00 H +ATOM 180 CA THR C 4 4.384 -0.272 5.664 1.00 0.00 C +ATOM 181 HA THR C 4 4.277 -0.477 6.733 1.00 0.00 H +ATOM 182 CB THR C 4 5.715 -0.824 5.186 1.00 0.00 C +ATOM 183 HB THR C 4 5.735 -1.897 5.300 1.00 0.00 H +ATOM 184 CG2 THR C 4 6.206 -0.606 3.717 1.00 0.00 C +ATOM 185 HG21 THR C 4 7.198 -0.986 3.604 1.00 0.00 H +ATOM 186 HG22 THR C 4 5.505 -0.959 3.030 1.00 0.00 H +ATOM 187 HG23 THR C 4 6.275 0.477 3.553 1.00 0.00 H +ATOM 188 OG1 THR C 4 6.697 -0.240 6.028 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.364 -0.275 7.226 1.00 0.00 H +ATOM 190 C THR C 4 4.030 1.169 5.531 1.00 0.00 C +ATOM 191 O THR C 4 4.299 1.781 4.483 1.00 0.00 O +ATOM 192 N THR C 5 3.311 1.736 6.573 1.00 0.00 N +ATOM 193 H THR C 5 3.100 1.205 7.381 1.00 0.00 H +ATOM 194 CA THR C 5 2.335 2.793 6.331 1.00 0.00 C +ATOM 195 HA THR C 5 2.688 3.329 5.456 1.00 0.00 H +ATOM 196 CB THR C 5 0.976 2.092 6.180 1.00 0.00 C +ATOM 197 HB THR C 5 0.776 1.326 6.967 1.00 0.00 H +ATOM 198 CG2 THR C 5 -0.308 2.968 6.088 1.00 0.00 C +ATOM 199 HG21 THR C 5 -0.326 3.471 7.033 1.00 0.00 H +ATOM 200 HG22 THR C 5 -0.053 3.756 5.369 1.00 0.00 H +ATOM 201 HG23 THR C 5 -1.274 2.543 5.825 1.00 0.00 H +ATOM 202 OG1 THR C 5 0.936 1.363 4.990 1.00 0.00 O +ATOM 203 HG1 THR C 5 0.918 2.008 4.113 1.00 0.00 H +ATOM 204 C THR C 5 2.287 3.718 7.530 1.00 0.00 C +ATOM 205 O THR C 5 2.025 3.149 8.592 1.00 0.00 O +ATOM 206 OXT THR C 5 2.475 4.931 7.278 1.00 0.00 O +TER 207 THR C 5 +ENDMDL +MODEL 4 +ATOM 1 N PRO A 1 2.081 1.081 2.329 1.00 0.00 N +ATOM 2 H2 PRO A 1 1.776 0.139 2.267 1.00 0.00 H +ATOM 3 H3 PRO A 1 2.326 1.282 3.299 1.00 0.00 H +ATOM 4 CD PRO A 1 3.169 1.401 1.487 1.00 0.00 C +ATOM 5 HD2 PRO A 1 3.832 0.587 1.328 1.00 0.00 H +ATOM 6 HD3 PRO A 1 3.699 2.287 1.891 1.00 0.00 H +ATOM 7 CG PRO A 1 2.645 1.812 0.136 1.00 0.00 C +ATOM 8 HG2 PRO A 1 2.874 1.047 -0.538 1.00 0.00 H +ATOM 9 HG3 PRO A 1 3.111 2.684 -0.332 1.00 0.00 H +ATOM 10 CB PRO A 1 1.137 1.893 0.300 1.00 0.00 C +ATOM 11 HB2 PRO A 1 0.692 0.970 -0.106 1.00 0.00 H +ATOM 12 HB3 PRO A 1 0.735 2.754 -0.184 1.00 0.00 H +ATOM 13 CA PRO A 1 1.024 1.963 1.769 1.00 0.00 C +ATOM 14 HA PRO A 1 1.194 2.976 2.123 1.00 0.00 H +ATOM 15 C PRO A 1 -0.394 1.558 2.096 1.00 0.00 C +ATOM 16 O PRO A 1 -0.705 0.377 2.189 1.00 0.00 O +ATOM 17 N PRO A 2 -1.361 2.501 2.228 1.00 0.00 N +ATOM 18 CD PRO A 2 -1.033 3.911 2.375 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -0.946 4.270 1.418 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -0.105 4.200 2.767 1.00 0.00 H +ATOM 21 CG PRO A 2 -2.241 4.503 3.113 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -2.144 5.578 3.196 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -2.326 4.091 4.118 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.354 3.825 2.287 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.544 4.492 1.422 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -4.300 3.780 2.847 1.00 0.00 H +ATOM 27 CA PRO A 2 -2.804 2.449 1.914 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.329 1.629 2.373 1.00 0.00 H +ATOM 29 C PRO A 2 -3.077 2.171 0.434 1.00 0.00 C +ATOM 30 O PRO A 2 -2.133 1.679 -0.206 1.00 0.00 O +ATOM 31 N PRO A 3 -4.272 2.487 -0.109 1.00 0.00 N +ATOM 32 CD PRO A 3 -5.586 2.551 0.502 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -5.664 2.785 1.537 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -5.849 1.531 0.440 1.00 0.00 H +ATOM 35 CG PRO A 3 -6.396 3.424 -0.449 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -6.145 4.488 -0.226 1.00 0.00 H +ATOM 37 HG3 PRO A 3 -7.536 3.273 -0.289 1.00 0.00 H +ATOM 38 CB PRO A 3 -5.908 3.240 -1.908 1.00 0.00 C +ATOM 39 HB2 PRO A 3 -5.909 4.106 -2.477 1.00 0.00 H +ATOM 40 HB3 PRO A 3 -6.471 2.417 -2.395 1.00 0.00 H +ATOM 41 CA PRO A 3 -4.392 2.808 -1.550 1.00 0.00 C +ATOM 42 HA PRO A 3 -4.038 2.015 -2.147 1.00 0.00 H +ATOM 43 C PRO A 3 -3.338 3.973 -1.857 1.00 0.00 C +ATOM 44 O PRO A 3 -3.490 5.082 -1.295 1.00 0.00 O +ATOM 45 N PRO A 4 -2.221 3.653 -2.604 1.00 0.00 N +ATOM 46 CD PRO A 4 -2.149 2.522 -3.542 1.00 0.00 C +ATOM 47 HD2 PRO A 4 -3.031 2.482 -4.246 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -2.002 1.547 -2.982 1.00 0.00 H +ATOM 49 CG PRO A 4 -0.908 2.740 -4.400 1.00 0.00 C +ATOM 50 HG2 PRO A 4 -1.135 3.234 -5.341 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.571 1.780 -4.558 1.00 0.00 H +ATOM 52 CB PRO A 4 0.005 3.469 -3.433 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.730 4.072 -3.918 1.00 0.00 H +ATOM 54 HB3 PRO A 4 0.639 2.868 -2.726 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.926 4.306 -2.543 1.00 0.00 C +ATOM 56 HA PRO A 4 -0.558 4.175 -1.474 1.00 0.00 H +ATOM 57 C PRO A 4 -0.830 5.868 -2.873 1.00 0.00 C +ATOM 58 O PRO A 4 -1.599 6.340 -3.698 1.00 0.00 O +ATOM 59 N PRO A 5 0.249 6.595 -2.448 1.00 0.00 N +ATOM 60 CD PRO A 5 0.419 7.977 -2.840 1.00 0.00 C +ATOM 61 HD2 PRO A 5 -0.543 8.465 -2.880 1.00 0.00 H +ATOM 62 HD3 PRO A 5 0.909 8.003 -3.829 1.00 0.00 H +ATOM 63 CG PRO A 5 1.332 8.647 -1.839 1.00 0.00 C +ATOM 64 HG2 PRO A 5 0.814 8.950 -0.928 1.00 0.00 H +ATOM 65 HG3 PRO A 5 1.928 9.446 -2.291 1.00 0.00 H +ATOM 66 CB PRO A 5 2.267 7.455 -1.490 1.00 0.00 C +ATOM 67 HB2 PRO A 5 2.563 7.670 -0.509 1.00 0.00 H +ATOM 68 HB3 PRO A 5 3.079 7.465 -2.275 1.00 0.00 H +ATOM 69 CA PRO A 5 1.340 6.216 -1.578 1.00 0.00 C +ATOM 70 HA PRO A 5 1.843 5.287 -2.009 1.00 0.00 H +ATOM 71 C PRO A 5 0.886 5.790 -0.171 1.00 0.00 C +ATOM 72 O PRO A 5 -0.142 6.332 0.222 1.00 0.00 O +ATOM 73 OXT PRO A 5 1.675 5.130 0.520 1.00 0.00 O +TER 74 PRO A 5 +ATOM 75 N SER B 1 -2.185 -1.958 1.691 1.00 0.00 N +ATOM 76 H SER B 1 -1.530 -1.189 1.882 1.00 0.00 H +ATOM 77 H2 SER B 1 -2.051 -2.673 2.406 1.00 0.00 H +ATOM 78 H3 SER B 1 -3.106 -1.566 1.724 1.00 0.00 H +ATOM 79 CA SER B 1 -2.030 -2.479 0.341 1.00 0.00 C +ATOM 80 HA SER B 1 -2.131 -1.600 -0.314 1.00 0.00 H +ATOM 81 CB SER B 1 -0.671 -3.206 0.229 1.00 0.00 C +ATOM 82 HB2 SER B 1 0.115 -2.449 0.371 1.00 0.00 H +ATOM 83 HB3 SER B 1 -0.755 -3.983 1.056 1.00 0.00 H +ATOM 84 OG SER B 1 -0.532 -3.862 -1.035 1.00 0.00 O +ATOM 85 HG SER B 1 -1.220 -4.542 -1.096 1.00 0.00 H +ATOM 86 C SER B 1 -3.032 -3.533 0.153 1.00 0.00 C +ATOM 87 O SER B 1 -3.402 -4.321 1.004 1.00 0.00 O +ATOM 88 N SER B 2 -3.813 -3.547 -0.903 1.00 0.00 N +ATOM 89 H SER B 2 -4.379 -4.407 -1.019 1.00 0.00 H +ATOM 90 CA SER B 2 -4.396 -2.360 -1.620 1.00 0.00 C +ATOM 91 HA SER B 2 -5.098 -2.804 -2.307 1.00 0.00 H +ATOM 92 CB SER B 2 -5.124 -1.382 -0.678 1.00 0.00 C +ATOM 93 HB2 SER B 2 -5.517 -0.447 -1.136 1.00 0.00 H +ATOM 94 HB3 SER B 2 -5.919 -1.925 -0.124 1.00 0.00 H +ATOM 95 OG SER B 2 -4.320 -0.786 0.341 1.00 0.00 O +ATOM 96 HG SER B 2 -4.814 -0.703 1.155 1.00 0.00 H +ATOM 97 C SER B 2 -3.388 -1.549 -2.452 1.00 0.00 C +ATOM 98 O SER B 2 -3.606 -0.410 -2.877 1.00 0.00 O +ATOM 99 N SER B 3 -2.118 -2.045 -2.653 1.00 0.00 N +ATOM 100 H SER B 3 -1.773 -2.868 -2.221 1.00 0.00 H +ATOM 101 CA SER B 3 -1.092 -1.238 -3.397 1.00 0.00 C +ATOM 102 HA SER B 3 -1.548 -0.576 -4.099 1.00 0.00 H +ATOM 103 CB SER B 3 -0.192 -0.404 -2.392 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.324 0.386 -2.941 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.932 -0.046 -1.648 1.00 0.00 H +ATOM 106 OG SER B 3 0.834 -1.104 -1.593 1.00 0.00 O +ATOM 107 HG SER B 3 0.253 -1.581 -0.898 1.00 0.00 H +ATOM 108 C SER B 3 -0.173 -2.174 -4.367 1.00 0.00 C +ATOM 109 O SER B 3 0.989 -1.888 -4.749 1.00 0.00 O +ATOM 110 N SER B 4 -0.911 -3.225 -4.832 1.00 0.00 N +ATOM 111 H SER B 4 -1.695 -3.458 -4.313 1.00 0.00 H +ATOM 112 CA SER B 4 -0.625 -4.258 -5.816 1.00 0.00 C +ATOM 113 HA SER B 4 0.092 -3.856 -6.447 1.00 0.00 H +ATOM 114 CB SER B 4 0.119 -5.485 -5.141 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.471 -5.651 -4.290 1.00 0.00 H +ATOM 116 HB3 SER B 4 0.122 -6.271 -5.827 1.00 0.00 H +ATOM 117 OG SER B 4 1.400 -5.216 -4.677 1.00 0.00 O +ATOM 118 HG SER B 4 1.708 -5.274 -4.193 1.00 0.00 H +ATOM 119 C SER B 4 -1.910 -4.696 -6.571 1.00 0.00 C +ATOM 120 O SER B 4 -2.082 -5.904 -6.861 1.00 0.00 O +ATOM 121 N SER B 5 -2.763 -3.649 -6.722 1.00 0.00 N +ATOM 122 H SER B 5 -2.376 -2.782 -6.368 1.00 0.00 H +ATOM 123 CA SER B 5 -4.306 -3.839 -6.745 1.00 0.00 C +ATOM 124 HA SER B 5 -4.557 -4.885 -6.877 1.00 0.00 H +ATOM 125 CB SER B 5 -4.805 -3.491 -5.335 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.722 -2.426 -5.194 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.796 -3.932 -5.168 1.00 0.00 H +ATOM 128 OG SER B 5 -3.912 -4.036 -4.339 1.00 0.00 O +ATOM 129 HG SER B 5 -3.821 -4.828 -4.425 1.00 0.00 H +ATOM 130 C SER B 5 -4.972 -2.979 -7.745 1.00 0.00 C +ATOM 131 O SER B 5 -4.320 -2.163 -8.413 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.157 -3.200 -7.908 1.00 0.00 O +TER 133 SER B 5 +ATOM 134 N THR C 1 1.747 -3.547 -2.510 1.00 0.00 N +ATOM 135 H THR C 1 1.033 -4.155 -2.094 1.00 0.00 H +ATOM 136 H2 THR C 1 1.744 -3.560 -3.523 1.00 0.00 H +ATOM 137 H3 THR C 1 1.717 -2.567 -2.349 1.00 0.00 H +ATOM 138 CA THR C 1 3.059 -4.083 -2.306 1.00 0.00 C +ATOM 139 HA THR C 1 3.200 -5.001 -2.958 1.00 0.00 H +ATOM 140 CB THR C 1 4.105 -3.042 -2.531 1.00 0.00 C +ATOM 141 HB THR C 1 4.343 -3.000 -3.616 1.00 0.00 H +ATOM 142 CG2 THR C 1 3.815 -1.585 -2.173 1.00 0.00 C +ATOM 143 HG21 THR C 1 2.961 -1.166 -2.686 1.00 0.00 H +ATOM 144 HG22 THR C 1 3.766 -1.379 -1.091 1.00 0.00 H +ATOM 145 HG23 THR C 1 4.628 -0.928 -2.520 1.00 0.00 H +ATOM 146 OG1 THR C 1 5.370 -3.410 -1.896 1.00 0.00 O +ATOM 147 HG1 THR C 1 5.624 -2.805 -1.220 1.00 0.00 H +ATOM 148 C THR C 1 2.983 -4.639 -0.881 1.00 0.00 C +ATOM 149 O THR C 1 2.866 -5.894 -0.720 1.00 0.00 O +ATOM 150 N THR C 2 3.010 -3.743 0.125 1.00 0.00 N +ATOM 151 H THR C 2 3.359 -2.803 -0.044 1.00 0.00 H +ATOM 152 CA THR C 2 2.864 -4.100 1.485 1.00 0.00 C +ATOM 153 HA THR C 2 2.131 -4.900 1.646 1.00 0.00 H +ATOM 154 CB THR C 2 4.178 -4.618 1.971 1.00 0.00 C +ATOM 155 HB THR C 2 4.361 -5.572 1.471 1.00 0.00 H +ATOM 156 CG2 THR C 2 5.443 -3.624 1.959 1.00 0.00 C +ATOM 157 HG21 THR C 2 5.524 -3.175 2.916 1.00 0.00 H +ATOM 158 HG22 THR C 2 6.316 -4.270 1.966 1.00 0.00 H +ATOM 159 HG23 THR C 2 5.522 -2.969 1.088 1.00 0.00 H +ATOM 160 OG1 THR C 2 4.107 -5.006 3.294 1.00 0.00 O +ATOM 161 HG1 THR C 2 3.182 -5.281 3.492 1.00 0.00 H +ATOM 162 C THR C 2 2.394 -2.883 2.275 1.00 0.00 C +ATOM 163 O THR C 2 2.601 -1.737 1.880 1.00 0.00 O +ATOM 164 N THR C 3 1.635 -3.215 3.339 1.00 0.00 N +ATOM 165 H THR C 3 1.656 -4.215 3.601 1.00 0.00 H +ATOM 166 CA THR C 3 1.025 -2.312 4.259 1.00 0.00 C +ATOM 167 HA THR C 3 0.646 -1.482 3.745 1.00 0.00 H +ATOM 168 CB THR C 3 -0.306 -2.899 4.837 1.00 0.00 C +ATOM 169 HB THR C 3 -0.076 -3.736 5.569 1.00 0.00 H +ATOM 170 CG2 THR C 3 -1.250 -1.892 5.568 1.00 0.00 C +ATOM 171 HG21 THR C 3 -1.146 -0.937 5.102 1.00 0.00 H +ATOM 172 HG22 THR C 3 -2.243 -2.198 5.572 1.00 0.00 H +ATOM 173 HG23 THR C 3 -0.979 -1.654 6.578 1.00 0.00 H +ATOM 174 OG1 THR C 3 -1.111 -3.317 3.754 1.00 0.00 O +ATOM 175 HG1 THR C 3 -1.046 -4.266 3.689 1.00 0.00 H +ATOM 176 C THR C 3 2.093 -1.806 5.303 1.00 0.00 C +ATOM 177 O THR C 3 1.879 -2.015 6.490 1.00 0.00 O +ATOM 178 N THR C 4 3.197 -1.180 4.810 1.00 0.00 N +ATOM 179 H THR C 4 3.289 -1.189 3.792 1.00 0.00 H +ATOM 180 CA THR C 4 4.119 -0.367 5.643 1.00 0.00 C +ATOM 181 HA THR C 4 3.773 -0.608 6.662 1.00 0.00 H +ATOM 182 CB THR C 4 5.575 -0.609 5.325 1.00 0.00 C +ATOM 183 HB THR C 4 5.789 -1.603 5.318 1.00 0.00 H +ATOM 184 CG2 THR C 4 6.038 -0.235 3.852 1.00 0.00 C +ATOM 185 HG21 THR C 4 7.107 -0.547 3.789 1.00 0.00 H +ATOM 186 HG22 THR C 4 5.420 -0.763 3.068 1.00 0.00 H +ATOM 187 HG23 THR C 4 6.010 0.799 3.813 1.00 0.00 H +ATOM 188 OG1 THR C 4 6.577 0.017 6.144 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.939 0.551 6.245 1.00 0.00 H +ATOM 190 C THR C 4 3.653 1.086 5.472 1.00 0.00 C +ATOM 191 O THR C 4 3.792 1.582 4.347 1.00 0.00 O +ATOM 192 N THR C 5 3.077 1.642 6.541 1.00 0.00 N +ATOM 193 H THR C 5 3.118 1.146 7.389 1.00 0.00 H +ATOM 194 CA THR C 5 1.930 2.624 6.450 1.00 0.00 C +ATOM 195 HA THR C 5 2.069 3.383 5.653 1.00 0.00 H +ATOM 196 CB THR C 5 0.617 1.852 6.107 1.00 0.00 C +ATOM 197 HB THR C 5 0.357 1.130 6.848 1.00 0.00 H +ATOM 198 CG2 THR C 5 -0.526 2.897 5.895 1.00 0.00 C +ATOM 199 HG21 THR C 5 -0.864 3.189 6.904 1.00 0.00 H +ATOM 200 HG22 THR C 5 -0.174 3.763 5.333 1.00 0.00 H +ATOM 201 HG23 THR C 5 -1.380 2.391 5.353 1.00 0.00 H +ATOM 202 OG1 THR C 5 0.719 1.239 4.796 1.00 0.00 O +ATOM 203 HG1 THR C 5 0.535 1.983 4.145 1.00 0.00 H +ATOM 204 C THR C 5 1.818 3.226 7.837 1.00 0.00 C +ATOM 205 O THR C 5 1.937 2.482 8.813 1.00 0.00 O +ATOM 206 OXT THR C 5 1.532 4.381 7.899 1.00 0.00 O +TER 207 THR C 5 +ENDMDL +MODEL 5 +ATOM 1 N PRO A 1 1.852 1.150 2.419 1.00 0.00 N +ATOM 2 H2 PRO A 1 1.562 0.182 2.257 1.00 0.00 H +ATOM 3 H3 PRO A 1 2.024 1.347 3.398 1.00 0.00 H +ATOM 4 CD PRO A 1 3.100 1.523 1.711 1.00 0.00 C +ATOM 5 HD2 PRO A 1 3.662 0.603 1.449 1.00 0.00 H +ATOM 6 HD3 PRO A 1 3.708 2.205 2.360 1.00 0.00 H +ATOM 7 CG PRO A 1 2.781 2.259 0.439 1.00 0.00 C +ATOM 8 HG2 PRO A 1 3.366 1.907 -0.456 1.00 0.00 H +ATOM 9 HG3 PRO A 1 2.953 3.290 0.528 1.00 0.00 H +ATOM 10 CB PRO A 1 1.246 2.058 0.335 1.00 0.00 C +ATOM 11 HB2 PRO A 1 0.984 1.108 -0.109 1.00 0.00 H +ATOM 12 HB3 PRO A 1 0.729 2.910 -0.188 1.00 0.00 H +ATOM 13 CA PRO A 1 0.855 2.083 1.857 1.00 0.00 C +ATOM 14 HA PRO A 1 1.105 3.040 2.257 1.00 0.00 H +ATOM 15 C PRO A 1 -0.580 1.619 2.096 1.00 0.00 C +ATOM 16 O PRO A 1 -0.925 0.460 2.061 1.00 0.00 O +ATOM 17 N PRO A 2 -1.490 2.603 2.074 1.00 0.00 N +ATOM 18 CD PRO A 2 -1.319 4.033 2.126 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -1.152 4.423 1.132 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -0.503 4.299 2.722 1.00 0.00 H +ATOM 21 CG PRO A 2 -2.619 4.490 2.813 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -2.889 5.485 2.550 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -2.399 4.328 3.872 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.643 3.444 2.418 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -4.305 3.922 1.705 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -4.049 3.006 3.233 1.00 0.00 H +ATOM 27 CA PRO A 2 -2.915 2.304 1.745 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.130 1.381 2.297 1.00 0.00 H +ATOM 29 C PRO A 2 -3.154 2.128 0.247 1.00 0.00 C +ATOM 30 O PRO A 2 -2.171 1.930 -0.426 1.00 0.00 O +ATOM 31 N PRO A 3 -4.385 2.190 -0.331 1.00 0.00 N +ATOM 32 CD PRO A 3 -5.662 1.990 0.323 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -5.654 2.056 1.404 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -6.088 1.038 -0.008 1.00 0.00 H +ATOM 35 CG PRO A 3 -6.548 2.980 -0.322 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -6.267 3.967 0.057 1.00 0.00 H +ATOM 37 HG3 PRO A 3 -7.580 2.696 -0.318 1.00 0.00 H +ATOM 38 CB PRO A 3 -6.126 2.894 -1.770 1.00 0.00 C +ATOM 39 HB2 PRO A 3 -6.358 3.860 -2.330 1.00 0.00 H +ATOM 40 HB3 PRO A 3 -6.649 2.092 -2.317 1.00 0.00 H +ATOM 41 CA PRO A 3 -4.586 2.646 -1.667 1.00 0.00 C +ATOM 42 HA PRO A 3 -4.407 1.858 -2.409 1.00 0.00 H +ATOM 43 C PRO A 3 -3.689 3.864 -1.977 1.00 0.00 C +ATOM 44 O PRO A 3 -3.776 4.948 -1.440 1.00 0.00 O +ATOM 45 N PRO A 4 -2.662 3.727 -2.844 1.00 0.00 N +ATOM 46 CD PRO A 4 -2.431 2.543 -3.710 1.00 0.00 C +ATOM 47 HD2 PRO A 4 -3.135 2.478 -4.525 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -2.463 1.676 -3.041 1.00 0.00 H +ATOM 49 CG PRO A 4 -0.974 2.668 -4.328 1.00 0.00 C +ATOM 50 HG2 PRO A 4 -0.878 3.187 -5.261 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.552 1.719 -4.517 1.00 0.00 H +ATOM 52 CB PRO A 4 -0.253 3.375 -3.174 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.650 3.891 -3.510 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -0.050 2.658 -2.423 1.00 0.00 H +ATOM 55 CA PRO A 4 -1.307 4.292 -2.489 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.179 4.253 -1.420 1.00 0.00 H +ATOM 57 C PRO A 4 -1.172 5.721 -3.011 1.00 0.00 C +ATOM 58 O PRO A 4 -1.831 6.067 -3.979 1.00 0.00 O +ATOM 59 N PRO A 5 -0.261 6.541 -2.463 1.00 0.00 N +ATOM 60 CD PRO A 5 0.078 7.765 -3.167 1.00 0.00 C +ATOM 61 HD2 PRO A 5 -0.894 8.399 -3.231 1.00 0.00 H +ATOM 62 HD3 PRO A 5 0.598 7.425 -3.971 1.00 0.00 H +ATOM 63 CG PRO A 5 1.123 8.448 -2.290 1.00 0.00 C +ATOM 64 HG2 PRO A 5 0.551 8.797 -1.419 1.00 0.00 H +ATOM 65 HG3 PRO A 5 1.777 9.214 -2.786 1.00 0.00 H +ATOM 66 CB PRO A 5 1.894 7.267 -1.757 1.00 0.00 C +ATOM 67 HB2 PRO A 5 2.472 7.492 -0.882 1.00 0.00 H +ATOM 68 HB3 PRO A 5 2.540 6.953 -2.544 1.00 0.00 H +ATOM 69 CA PRO A 5 0.733 6.281 -1.480 1.00 0.00 C +ATOM 70 HA PRO A 5 1.150 5.234 -1.654 1.00 0.00 H +ATOM 71 C PRO A 5 0.315 6.348 0.006 1.00 0.00 C +ATOM 72 O PRO A 5 -0.736 7.005 0.331 1.00 0.00 O +ATOM 73 OXT PRO A 5 1.080 5.664 0.745 1.00 0.00 O +TER 74 PRO A 5 +ATOM 75 N SER B 1 -1.663 -2.265 1.808 1.00 0.00 N +ATOM 76 H SER B 1 -0.938 -1.539 1.907 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.614 -2.964 2.560 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.621 -1.886 1.896 1.00 0.00 H +ATOM 79 CA SER B 1 -1.529 -2.931 0.486 1.00 0.00 C +ATOM 80 HA SER B 1 -1.647 -2.057 -0.130 1.00 0.00 H +ATOM 81 CB SER B 1 -0.204 -3.690 0.298 1.00 0.00 C +ATOM 82 HB2 SER B 1 0.594 -2.881 0.435 1.00 0.00 H +ATOM 83 HB3 SER B 1 -0.046 -4.439 1.050 1.00 0.00 H +ATOM 84 OG SER B 1 -0.091 -4.236 -0.998 1.00 0.00 O +ATOM 85 HG SER B 1 -0.690 -4.937 -0.941 1.00 0.00 H +ATOM 86 C SER B 1 -2.668 -4.006 0.228 1.00 0.00 C +ATOM 87 O SER B 1 -2.684 -4.940 0.983 1.00 0.00 O +ATOM 88 N SER B 2 -3.578 -3.843 -0.671 1.00 0.00 N +ATOM 89 H SER B 2 -4.130 -4.644 -0.931 1.00 0.00 H +ATOM 90 CA SER B 2 -4.108 -2.528 -1.226 1.00 0.00 C +ATOM 91 HA SER B 2 -4.885 -2.897 -1.917 1.00 0.00 H +ATOM 92 CB SER B 2 -4.897 -1.796 -0.140 1.00 0.00 C +ATOM 93 HB2 SER B 2 -5.534 -0.950 -0.558 1.00 0.00 H +ATOM 94 HB3 SER B 2 -5.626 -2.509 0.348 1.00 0.00 H +ATOM 95 OG SER B 2 -4.006 -1.287 0.849 1.00 0.00 O +ATOM 96 HG SER B 2 -3.536 -0.503 0.581 1.00 0.00 H +ATOM 97 C SER B 2 -3.182 -1.623 -2.081 1.00 0.00 C +ATOM 98 O SER B 2 -3.603 -0.589 -2.485 1.00 0.00 O +ATOM 99 N SER B 3 -1.960 -2.001 -2.489 1.00 0.00 N +ATOM 100 H SER B 3 -1.803 -3.032 -2.230 1.00 0.00 H +ATOM 101 CA SER B 3 -0.971 -1.243 -3.309 1.00 0.00 C +ATOM 102 HA SER B 3 -1.653 -0.667 -3.908 1.00 0.00 H +ATOM 103 CB SER B 3 -0.041 -0.344 -2.356 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.715 0.137 -3.035 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.551 0.564 -1.784 1.00 0.00 H +ATOM 106 OG SER B 3 0.719 -1.158 -1.450 1.00 0.00 O +ATOM 107 HG SER B 3 0.218 -1.922 -1.241 1.00 0.00 H +ATOM 108 C SER B 3 -0.300 -2.023 -4.398 1.00 0.00 C +ATOM 109 O SER B 3 0.797 -1.866 -4.761 1.00 0.00 O +ATOM 110 N SER B 4 -0.843 -3.200 -4.650 1.00 0.00 N +ATOM 111 H SER B 4 -1.887 -3.019 -4.531 1.00 0.00 H +ATOM 112 CA SER B 4 -0.556 -4.339 -5.697 1.00 0.00 C +ATOM 113 HA SER B 4 -0.120 -3.906 -6.561 1.00 0.00 H +ATOM 114 CB SER B 4 0.409 -5.463 -5.080 1.00 0.00 C +ATOM 115 HB2 SER B 4 0.172 -6.586 -5.077 1.00 0.00 H +ATOM 116 HB3 SER B 4 0.799 -5.975 -5.953 1.00 0.00 H +ATOM 117 OG SER B 4 1.703 -4.811 -4.869 1.00 0.00 O +ATOM 118 HG SER B 4 0.604 -6.311 -6.067 1.00 0.00 H +ATOM 119 C SER B 4 -1.896 -4.762 -6.223 1.00 0.00 C +ATOM 120 O SER B 4 -2.047 -5.928 -6.159 1.00 0.00 O +ATOM 121 N SER B 5 -2.781 -3.827 -6.611 1.00 0.00 N +ATOM 122 H SER B 5 -2.324 -2.881 -6.850 1.00 0.00 H +ATOM 123 CA SER B 5 -4.306 -3.870 -6.644 1.00 0.00 C +ATOM 124 HA SER B 5 -4.613 -4.936 -6.505 1.00 0.00 H +ATOM 125 CB SER B 5 -4.769 -2.948 -5.486 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.473 -1.896 -5.778 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.829 -2.990 -5.328 1.00 0.00 H +ATOM 128 OG SER B 5 -4.091 -3.334 -4.304 1.00 0.00 O +ATOM 129 HG SER B 5 -4.590 -2.709 -3.557 1.00 0.00 H +ATOM 130 C SER B 5 -4.810 -3.291 -7.977 1.00 0.00 C +ATOM 131 O SER B 5 -4.554 -2.124 -8.324 1.00 0.00 O +ATOM 132 OXT SER B 5 -5.571 -4.031 -8.605 1.00 0.00 O +TER 133 SER B 5 +ATOM 134 N THR C 1 1.754 -3.573 -2.713 1.00 0.00 N +ATOM 135 H THR C 1 1.212 -4.228 -2.206 1.00 0.00 H +ATOM 136 H2 THR C 1 1.532 -3.611 -3.695 1.00 0.00 H +ATOM 137 H3 THR C 1 1.543 -2.704 -2.196 1.00 0.00 H +ATOM 138 CA THR C 1 3.170 -4.014 -2.508 1.00 0.00 C +ATOM 139 HA THR C 1 3.337 -4.843 -3.140 1.00 0.00 H +ATOM 140 CB THR C 1 4.193 -2.984 -3.045 1.00 0.00 C +ATOM 141 HB THR C 1 4.248 -3.134 -4.189 1.00 0.00 H +ATOM 142 CG2 THR C 1 3.977 -1.515 -2.722 1.00 0.00 C +ATOM 143 HG21 THR C 1 3.057 -1.077 -3.150 1.00 0.00 H +ATOM 144 HG22 THR C 1 3.982 -1.257 -1.662 1.00 0.00 H +ATOM 145 HG23 THR C 1 4.759 -0.874 -3.163 1.00 0.00 H +ATOM 146 OG1 THR C 1 5.379 -3.417 -2.512 1.00 0.00 O +ATOM 147 HG1 THR C 1 6.085 -3.350 -3.235 1.00 0.00 H +ATOM 148 C THR C 1 3.294 -4.461 -1.051 1.00 0.00 C +ATOM 149 O THR C 1 3.489 -5.655 -0.770 1.00 0.00 O +ATOM 150 N THR C 2 3.165 -3.540 -0.092 1.00 0.00 N +ATOM 151 H THR C 2 3.101 -2.572 -0.326 1.00 0.00 H +ATOM 152 CA THR C 2 3.106 -3.883 1.341 1.00 0.00 C +ATOM 153 HA THR C 2 2.374 -4.679 1.329 1.00 0.00 H +ATOM 154 CB THR C 2 4.331 -4.591 1.869 1.00 0.00 C +ATOM 155 HB THR C 2 4.372 -5.643 1.498 1.00 0.00 H +ATOM 156 CG2 THR C 2 5.576 -3.732 1.548 1.00 0.00 C +ATOM 157 HG21 THR C 2 5.447 -2.712 1.927 1.00 0.00 H +ATOM 158 HG22 THR C 2 6.397 -3.971 2.211 1.00 0.00 H +ATOM 159 HG23 THR C 2 5.826 -3.801 0.457 1.00 0.00 H +ATOM 160 OG1 THR C 2 4.261 -4.692 3.233 1.00 0.00 O +ATOM 161 HG1 THR C 2 4.011 -3.886 3.463 1.00 0.00 H +ATOM 162 C THR C 2 2.537 -2.790 2.253 1.00 0.00 C +ATOM 163 O THR C 2 2.480 -1.597 1.935 1.00 0.00 O +ATOM 164 N THR C 3 2.043 -3.107 3.452 1.00 0.00 N +ATOM 165 H THR C 3 2.271 -4.048 3.778 1.00 0.00 H +ATOM 166 CA THR C 3 1.253 -2.239 4.286 1.00 0.00 C +ATOM 167 HA THR C 3 0.890 -1.391 3.681 1.00 0.00 H +ATOM 168 CB THR C 3 0.037 -2.902 4.940 1.00 0.00 C +ATOM 169 HB THR C 3 0.279 -3.669 5.718 1.00 0.00 H +ATOM 170 CG2 THR C 3 -0.915 -1.881 5.614 1.00 0.00 C +ATOM 171 HG21 THR C 3 -1.280 -1.160 4.939 1.00 0.00 H +ATOM 172 HG22 THR C 3 -1.665 -2.379 6.105 1.00 0.00 H +ATOM 173 HG23 THR C 3 -0.412 -1.315 6.369 1.00 0.00 H +ATOM 174 OG1 THR C 3 -0.526 -3.565 3.813 1.00 0.00 O +ATOM 175 HG1 THR C 3 0.199 -4.190 3.583 1.00 0.00 H +ATOM 176 C THR C 3 2.235 -1.778 5.420 1.00 0.00 C +ATOM 177 O THR C 3 2.006 -1.904 6.637 1.00 0.00 O +ATOM 178 N THR C 4 3.323 -1.138 5.019 1.00 0.00 N +ATOM 179 H THR C 4 3.536 -1.137 4.027 1.00 0.00 H +ATOM 180 CA THR C 4 4.077 -0.130 5.814 1.00 0.00 C +ATOM 181 HA THR C 4 4.197 -0.328 6.801 1.00 0.00 H +ATOM 182 CB THR C 4 5.558 -0.029 5.257 1.00 0.00 C +ATOM 183 HB THR C 4 5.982 -0.885 5.288 1.00 0.00 H +ATOM 184 CG2 THR C 4 6.037 0.198 3.728 1.00 0.00 C +ATOM 185 HG21 THR C 4 7.051 -0.068 3.384 1.00 0.00 H +ATOM 186 HG22 THR C 4 5.416 -0.286 3.117 1.00 0.00 H +ATOM 187 HG23 THR C 4 5.600 1.130 3.544 1.00 0.00 H +ATOM 188 OG1 THR C 4 6.440 0.409 6.572 1.00 0.00 O +ATOM 189 HG1 THR C 4 4.994 -0.837 5.086 1.00 0.00 H +ATOM 190 C THR C 4 3.297 1.197 5.740 1.00 0.00 C +ATOM 191 O THR C 4 3.430 1.723 4.610 1.00 0.00 O +ATOM 192 N THR C 5 2.541 1.424 6.810 1.00 0.00 N +ATOM 193 H THR C 5 2.536 0.786 7.497 1.00 0.00 H +ATOM 194 CA THR C 5 1.481 2.325 6.689 1.00 0.00 C +ATOM 195 HA THR C 5 1.892 3.118 6.080 1.00 0.00 H +ATOM 196 CB THR C 5 0.282 1.654 6.097 1.00 0.00 C +ATOM 197 HB THR C 5 0.052 0.868 6.801 1.00 0.00 H +ATOM 198 CG2 THR C 5 -0.811 2.609 5.925 1.00 0.00 C +ATOM 199 HG21 THR C 5 -1.154 2.852 6.936 1.00 0.00 H +ATOM 200 HG22 THR C 5 -0.400 3.433 5.305 1.00 0.00 H +ATOM 201 HG23 THR C 5 -1.625 2.141 5.321 1.00 0.00 H +ATOM 202 OG1 THR C 5 0.513 1.086 4.810 1.00 0.00 O +ATOM 203 HG1 THR C 5 0.718 1.724 4.149 1.00 0.00 H +ATOM 204 C THR C 5 1.216 2.923 8.054 1.00 0.00 C +ATOM 205 O THR C 5 1.043 2.091 9.000 1.00 0.00 O +ATOM 206 OXT THR C 5 0.991 4.155 8.046 1.00 0.00 O +TER 207 THR C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.07/test.0.leap b/amber/test/cases/protein.07/test.0.leap new file mode 100644 index 00000000..98c7dbb7 --- /dev/null +++ b/amber/test/cases/protein.07/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.1.leap b/amber/test/cases/protein.07/test.1.leap new file mode 100644 index 00000000..e722e8cd --- /dev/null +++ b/amber/test/cases/protein.07/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.10.leap b/amber/test/cases/protein.07/test.10.leap new file mode 100644 index 00000000..46d4f52c --- /dev/null +++ b/amber/test/cases/protein.07/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.11.leap b/amber/test/cases/protein.07/test.11.leap new file mode 100644 index 00000000..52b839f2 --- /dev/null +++ b/amber/test/cases/protein.07/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.12.leap b/amber/test/cases/protein.07/test.12.leap new file mode 100644 index 00000000..e3b2f2a1 --- /dev/null +++ b/amber/test/cases/protein.07/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.13.leap b/amber/test/cases/protein.07/test.13.leap new file mode 100644 index 00000000..7258c103 --- /dev/null +++ b/amber/test/cases/protein.07/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.14.leap b/amber/test/cases/protein.07/test.14.leap new file mode 100644 index 00000000..a9da8e3c --- /dev/null +++ b/amber/test/cases/protein.07/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.15.leap b/amber/test/cases/protein.07/test.15.leap new file mode 100644 index 00000000..7b68a909 --- /dev/null +++ b/amber/test/cases/protein.07/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.16.leap b/amber/test/cases/protein.07/test.16.leap new file mode 100644 index 00000000..8a13809b --- /dev/null +++ b/amber/test/cases/protein.07/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.17.leap b/amber/test/cases/protein.07/test.17.leap new file mode 100644 index 00000000..4b7ec0c2 --- /dev/null +++ b/amber/test/cases/protein.07/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.18.leap b/amber/test/cases/protein.07/test.18.leap new file mode 100644 index 00000000..4b4c63e2 --- /dev/null +++ b/amber/test/cases/protein.07/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.19.leap b/amber/test/cases/protein.07/test.19.leap new file mode 100644 index 00000000..86e63a6f --- /dev/null +++ b/amber/test/cases/protein.07/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.2.leap b/amber/test/cases/protein.07/test.2.leap new file mode 100644 index 00000000..e3821b03 --- /dev/null +++ b/amber/test/cases/protein.07/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.20.leap b/amber/test/cases/protein.07/test.20.leap new file mode 100644 index 00000000..67fe41da --- /dev/null +++ b/amber/test/cases/protein.07/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.21.leap b/amber/test/cases/protein.07/test.21.leap new file mode 100644 index 00000000..9cabfbf4 --- /dev/null +++ b/amber/test/cases/protein.07/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.22.leap b/amber/test/cases/protein.07/test.22.leap new file mode 100644 index 00000000..89c02001 --- /dev/null +++ b/amber/test/cases/protein.07/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.3.leap b/amber/test/cases/protein.07/test.3.leap new file mode 100644 index 00000000..71768b02 --- /dev/null +++ b/amber/test/cases/protein.07/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.4.leap b/amber/test/cases/protein.07/test.4.leap new file mode 100644 index 00000000..e74c0075 --- /dev/null +++ b/amber/test/cases/protein.07/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.5.leap b/amber/test/cases/protein.07/test.5.leap new file mode 100644 index 00000000..71fa6526 --- /dev/null +++ b/amber/test/cases/protein.07/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.6.leap b/amber/test/cases/protein.07/test.6.leap new file mode 100644 index 00000000..df3c1d55 --- /dev/null +++ b/amber/test/cases/protein.07/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.7.leap b/amber/test/cases/protein.07/test.7.leap new file mode 100644 index 00000000..54683c1e --- /dev/null +++ b/amber/test/cases/protein.07/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.8.leap b/amber/test/cases/protein.07/test.8.leap new file mode 100644 index 00000000..0b48b9c7 --- /dev/null +++ b/amber/test/cases/protein.07/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.9.leap b/amber/test/cases/protein.07/test.9.leap new file mode 100644 index 00000000..8490d44c --- /dev/null +++ b/amber/test/cases/protein.07/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NTRP TRP TRP TRP CTRP } +chain_2 = sequence { NTYR TYR TYR TYR CTYR } +chain_3 = sequence { NVAL VAL VAL VAL CVAL } +test_case = sequence { chain_1 chain_2 chain_3 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.07/test.json b/amber/test/cases/protein.07/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.07/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.07/test.pdb b/amber/test/cases/protein.07/test.pdb new file mode 100644 index 00000000..64de24e8 --- /dev/null +++ b/amber/test/cases/protein.07/test.pdb @@ -0,0 +1,1597 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N TRP A 1 -4.386 0.273 1.376 1.00 0.00 N +ATOM 2 H TRP A 1 -3.556 0.107 1.645 1.00 0.00 H +ATOM 3 H2 TRP A 1 -4.589 1.210 1.594 1.00 0.00 H +ATOM 4 H3 TRP A 1 -4.566 0.261 0.345 1.00 0.00 H +ATOM 5 CA TRP A 1 -5.542 -0.452 2.000 1.00 0.00 C +ATOM 6 HA TRP A 1 -5.356 -0.511 3.085 1.00 0.00 H +ATOM 7 CB TRP A 1 -6.926 0.244 1.621 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -7.457 -0.055 0.699 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -7.607 0.162 2.459 1.00 0.00 H +ATOM 10 CG TRP A 1 -6.868 1.725 1.466 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -7.051 2.343 0.337 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -7.073 1.838 -0.635 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.766 3.672 0.433 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -6.710 4.200 -0.418 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.296 3.999 1.686 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -5.807 5.156 2.312 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -5.704 6.181 1.887 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -5.376 5.135 3.656 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -4.703 5.943 4.065 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.610 4.040 4.427 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -5.323 4.004 5.421 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -6.147 2.827 3.705 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -6.337 2.005 4.269 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -6.481 2.851 2.449 1.00 0.00 C +ATOM 25 C TRP A 1 -5.413 -1.909 1.530 1.00 0.00 C +ATOM 26 O TRP A 1 -4.297 -2.458 1.647 1.00 0.00 O +ATOM 27 N TRP A 2 -6.356 -2.578 0.977 1.00 0.00 N +ATOM 28 H TRP A 2 -7.232 -2.039 0.965 1.00 0.00 H +ATOM 29 CA TRP A 2 -6.371 -3.801 0.235 1.00 0.00 C +ATOM 30 HA TRP A 2 -5.406 -3.955 -0.354 1.00 0.00 H +ATOM 31 CB TRP A 2 -6.350 -5.077 1.158 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -7.082 -5.929 0.782 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -5.357 -5.558 1.290 1.00 0.00 H +ATOM 34 CG TRP A 2 -6.468 -4.847 2.647 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -7.608 -4.641 3.288 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -8.620 -4.684 2.838 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -7.317 -4.328 4.615 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -8.001 -4.189 5.399 1.00 0.00 H +ATOM 39 CE2 TRP A 2 -6.009 -4.430 4.899 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 -5.273 -4.475 6.192 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 -5.811 -4.363 7.083 1.00 0.00 H +ATOM 42 CH2 TRP A 2 -3.937 -4.641 6.079 1.00 0.00 C +ATOM 43 HH2 TRP A 2 -3.241 -4.517 6.873 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 -3.271 -4.884 4.800 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 -2.160 -5.065 4.864 1.00 0.00 H +ATOM 46 CE3 TRP A 2 -3.965 -4.817 3.621 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -3.366 -4.973 2.697 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -5.452 -4.741 3.622 1.00 0.00 C +ATOM 49 C TRP A 2 -7.584 -3.827 -0.789 1.00 0.00 C +ATOM 50 O TRP A 2 -8.615 -4.058 -0.434 1.00 0.00 O +ATOM 51 N TRP A 3 -7.330 -3.588 -2.244 1.00 0.00 N +ATOM 52 H TRP A 3 -8.026 -4.076 -2.792 1.00 0.00 H +ATOM 53 CA TRP A 3 -6.896 -2.422 -2.782 1.00 0.00 C +ATOM 54 HA TRP A 3 -6.665 -2.738 -3.793 1.00 0.00 H +ATOM 55 CB TRP A 3 -8.013 -1.348 -2.847 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -8.613 -1.710 -3.507 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -8.554 -1.674 -1.943 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.716 -0.020 -3.275 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.068 1.115 -2.659 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.526 1.181 -1.714 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.561 2.109 -3.501 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -7.631 3.026 -3.253 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -6.925 1.759 -4.534 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.362 2.544 -5.553 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -6.164 3.597 -5.446 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -5.607 1.728 -6.539 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.120 2.362 -7.285 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.657 0.279 -6.412 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -5.274 -0.366 -7.101 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.279 -0.373 -5.444 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -6.418 -1.433 -5.373 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.923 0.299 -4.454 1.00 0.00 C +ATOM 73 C TRP A 3 -5.563 -1.833 -2.163 1.00 0.00 C +ATOM 74 O TRP A 3 -5.678 -0.993 -1.226 1.00 0.00 O +ATOM 75 N TRP A 4 -4.438 -2.291 -2.593 1.00 0.00 N +ATOM 76 H TRP A 4 -4.489 -2.605 -3.577 1.00 0.00 H +ATOM 77 CA TRP A 4 -3.223 -1.983 -1.867 1.00 0.00 C +ATOM 78 HA TRP A 4 -3.166 -2.162 -0.885 1.00 0.00 H +ATOM 79 CB TRP A 4 -2.092 -3.028 -2.185 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -2.422 -3.625 -3.005 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -1.294 -2.461 -2.376 1.00 0.00 H +ATOM 82 CG TRP A 4 -1.784 -4.086 -1.109 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -1.826 -3.950 0.255 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -2.226 -3.161 0.848 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -1.153 -5.022 0.788 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -1.162 -5.215 1.815 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -0.957 -5.966 -0.153 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -0.560 -7.283 0.049 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -0.410 -7.639 1.161 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -0.420 -8.127 -1.091 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -0.210 -9.216 -1.113 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -0.844 -7.617 -2.365 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -0.867 -8.172 -3.262 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -1.310 -6.252 -2.448 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -1.669 -5.916 -3.423 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -1.351 -5.406 -1.339 1.00 0.00 C +ATOM 97 C TRP A 4 -2.673 -0.573 -1.774 1.00 0.00 C +ATOM 98 O TRP A 4 -2.895 0.046 -0.797 1.00 0.00 O +ATOM 99 N TRP A 5 -2.378 0.063 -2.915 1.00 0.00 N +ATOM 100 H TRP A 5 -2.082 1.041 -2.670 1.00 0.00 H +ATOM 101 CA TRP A 5 -2.649 0.007 -4.400 1.00 0.00 C +ATOM 102 HA TRP A 5 -3.692 0.169 -4.471 1.00 0.00 H +ATOM 103 CB TRP A 5 -1.691 1.025 -5.041 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -0.651 0.815 -4.598 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -1.687 1.066 -6.218 1.00 0.00 H +ATOM 106 CG TRP A 5 -2.106 2.543 -4.683 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.200 3.015 -4.247 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -4.177 2.392 -4.134 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -3.128 4.446 -4.084 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -4.046 4.880 -3.807 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -1.880 4.844 -4.165 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -1.232 6.072 -3.923 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -1.715 6.936 -3.472 1.00 0.00 H +ATOM 114 CH2 TRP A 5 0.142 6.259 -4.246 1.00 0.00 C +ATOM 115 HH2 TRP A 5 0.709 7.182 -4.235 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 0.916 5.158 -4.680 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 2.066 5.111 -4.803 1.00 0.00 H +ATOM 118 CE3 TRP A 5 0.258 3.872 -4.928 1.00 0.00 C +ATOM 119 HE3 TRP A 5 0.768 3.193 -5.432 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -1.113 3.695 -4.690 1.00 0.00 C +ATOM 121 C TRP A 5 -2.579 -1.372 -4.983 1.00 0.00 C +ATOM 122 O TRP A 5 -1.528 -1.890 -5.430 1.00 0.00 O +ATOM 123 OXT TRP A 5 -3.700 -2.103 -5.134 1.00 0.00 O +TER 124 TRP A 5 +ATOM 125 N TYR B 1 0.181 5.529 -1.247 1.00 0.00 N +ATOM 126 H TYR B 1 -0.069 6.716 -1.165 1.00 0.00 H +ATOM 127 H2 TYR B 1 -0.115 5.194 -2.041 1.00 0.00 H +ATOM 128 H3 TYR B 1 1.144 5.684 -1.547 1.00 0.00 H +ATOM 129 CA TYR B 1 0.087 4.537 -0.174 1.00 0.00 C +ATOM 130 HA TYR B 1 0.835 4.712 0.568 1.00 0.00 H +ATOM 131 CB TYR B 1 -1.195 4.752 0.662 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.313 4.067 1.537 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -1.088 5.811 1.053 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.497 4.759 -0.179 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.994 3.511 -0.653 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.583 2.548 -0.478 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -4.133 3.494 -1.440 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -4.466 2.619 -1.939 1.00 0.00 H +ATOM 139 CZ TYR B 1 -4.899 4.609 -1.666 1.00 0.00 C +ATOM 140 OH TYR B 1 -6.072 4.526 -2.341 1.00 0.00 O +ATOM 141 HH TYR B 1 -6.263 3.706 -2.321 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -4.409 5.877 -1.221 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -5.072 6.898 -1.314 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -3.131 5.941 -0.569 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.796 7.005 -0.408 1.00 0.00 H +ATOM 146 C TYR B 1 0.007 3.134 -0.787 1.00 0.00 C +ATOM 147 O TYR B 1 -0.138 3.085 -1.969 1.00 0.00 O +ATOM 148 N TYR B 2 0.304 2.120 -0.012 1.00 0.00 N +ATOM 149 H TYR B 2 0.613 2.271 0.983 1.00 0.00 H +ATOM 150 CA TYR B 2 0.180 0.675 -0.645 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.576 0.698 -1.315 1.00 0.00 H +ATOM 152 CB TYR B 2 1.383 0.581 -1.654 1.00 0.00 C +ATOM 153 HB2 TYR B 2 1.383 1.231 -2.591 1.00 0.00 H +ATOM 154 HB3 TYR B 2 2.173 0.858 -0.993 1.00 0.00 H +ATOM 155 CG TYR B 2 1.748 -0.801 -2.108 1.00 0.00 C +ATOM 156 CD1 TYR B 2 1.019 -1.445 -3.212 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.160 -0.829 -3.665 1.00 0.00 H +ATOM 158 CE1 TYR B 2 1.278 -2.730 -3.541 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.721 -3.145 -4.355 1.00 0.00 H +ATOM 160 CZ TYR B 2 2.306 -3.396 -2.912 1.00 0.00 C +ATOM 161 OH TYR B 2 2.555 -4.739 -3.176 1.00 0.00 O +ATOM 162 HH TYR B 2 3.305 -5.379 -2.678 1.00 0.00 H +ATOM 163 CE2 TYR B 2 3.142 -2.796 -1.913 1.00 0.00 C +ATOM 164 HE2 TYR B 2 3.803 -3.341 -1.387 1.00 0.00 H +ATOM 165 CD2 TYR B 2 2.807 -1.431 -1.552 1.00 0.00 C +ATOM 166 HD2 TYR B 2 3.230 -0.882 -0.794 1.00 0.00 H +ATOM 167 C TYR B 2 -0.001 -0.471 0.303 1.00 0.00 C +ATOM 168 O TYR B 2 -0.048 -1.654 -0.125 1.00 0.00 O +ATOM 169 N TYR B 3 -0.180 -0.442 1.618 1.00 0.00 N +ATOM 170 H TYR B 3 -0.423 -1.298 2.039 1.00 0.00 H +ATOM 171 CA TYR B 3 0.295 0.540 2.607 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.104 1.480 2.611 1.00 0.00 H +ATOM 173 CB TYR B 3 -0.016 -0.037 3.996 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.393 0.498 4.730 1.00 0.00 H +ATOM 175 HB3 TYR B 3 0.409 -1.086 4.066 1.00 0.00 H +ATOM 176 CG TYR B 3 -1.540 -0.171 4.261 1.00 0.00 C +ATOM 177 CD1 TYR B 3 -2.146 -1.385 4.116 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -1.726 -2.270 3.751 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -3.602 -1.298 4.504 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -4.304 -2.247 4.440 1.00 0.00 H +ATOM 181 CZ TYR B 3 -4.274 -0.121 4.994 1.00 0.00 C +ATOM 182 OH TYR B 3 -5.660 -0.114 5.317 1.00 0.00 O +ATOM 183 HH TYR B 3 -6.001 -0.797 5.603 1.00 0.00 H +ATOM 184 CE2 TYR B 3 -3.494 1.059 4.951 1.00 0.00 C +ATOM 185 HE2 TYR B 3 -3.920 2.008 5.280 1.00 0.00 H +ATOM 186 CD2 TYR B 3 -2.256 1.069 4.463 1.00 0.00 C +ATOM 187 HD2 TYR B 3 -1.661 1.883 4.489 1.00 0.00 H +ATOM 188 C TYR B 3 1.840 0.606 2.508 1.00 0.00 C +ATOM 189 O TYR B 3 2.406 0.392 1.374 1.00 0.00 O +ATOM 190 N TYR B 4 2.611 0.785 3.574 1.00 0.00 N +ATOM 191 H TYR B 4 2.095 1.087 4.429 1.00 0.00 H +ATOM 192 CA TYR B 4 3.997 0.837 3.556 1.00 0.00 C +ATOM 193 HA TYR B 4 4.122 1.442 4.525 1.00 0.00 H +ATOM 194 CB TYR B 4 4.656 -0.584 3.442 1.00 0.00 C +ATOM 195 HB2 TYR B 4 5.343 -0.632 2.655 1.00 0.00 H +ATOM 196 HB3 TYR B 4 5.294 -0.722 4.234 1.00 0.00 H +ATOM 197 CG TYR B 4 3.658 -1.767 3.416 1.00 0.00 C +ATOM 198 CD1 TYR B 4 3.264 -2.185 2.065 1.00 0.00 C +ATOM 199 HD1 TYR B 4 3.558 -1.774 1.175 1.00 0.00 H +ATOM 200 CE1 TYR B 4 2.010 -2.998 1.920 1.00 0.00 C +ATOM 201 HE1 TYR B 4 1.543 -3.181 1.019 1.00 0.00 H +ATOM 202 CZ TYR B 4 1.444 -3.522 3.134 1.00 0.00 C +ATOM 203 OH TYR B 4 0.482 -4.491 3.034 1.00 0.00 O +ATOM 204 HH TYR B 4 0.128 -4.740 2.131 1.00 0.00 H +ATOM 205 CE2 TYR B 4 1.942 -3.121 4.457 1.00 0.00 C +ATOM 206 HE2 TYR B 4 1.314 -3.753 5.175 1.00 0.00 H +ATOM 207 CD2 TYR B 4 3.036 -2.349 4.462 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.342 -1.908 5.465 1.00 0.00 H +ATOM 209 C TYR B 4 4.528 1.868 2.544 1.00 0.00 C +ATOM 210 O TYR B 4 5.326 1.618 1.660 1.00 0.00 O +ATOM 211 N TYR B 5 4.013 3.133 2.541 1.00 0.00 N +ATOM 212 H TYR B 5 4.033 3.740 1.769 1.00 0.00 H +ATOM 213 CA TYR B 5 3.286 3.776 3.624 1.00 0.00 C +ATOM 214 HA TYR B 5 3.736 3.493 4.599 1.00 0.00 H +ATOM 215 CB TYR B 5 3.630 5.317 3.455 1.00 0.00 C +ATOM 216 HB2 TYR B 5 3.410 5.870 4.329 1.00 0.00 H +ATOM 217 HB3 TYR B 5 4.628 5.477 3.293 1.00 0.00 H +ATOM 218 CG TYR B 5 2.810 6.035 2.385 1.00 0.00 C +ATOM 219 CD1 TYR B 5 1.576 6.864 2.708 1.00 0.00 C +ATOM 220 HD1 TYR B 5 1.115 6.538 3.773 1.00 0.00 H +ATOM 221 CE1 TYR B 5 0.969 7.593 1.736 1.00 0.00 C +ATOM 222 HE1 TYR B 5 0.014 8.233 1.764 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.610 7.785 0.478 1.00 0.00 C +ATOM 224 OH TYR B 5 0.791 8.152 -0.525 1.00 0.00 O +ATOM 225 HH TYR B 5 1.195 8.098 -1.344 1.00 0.00 H +ATOM 226 CE2 TYR B 5 2.876 7.188 0.203 1.00 0.00 C +ATOM 227 HE2 TYR B 5 3.373 7.278 -0.620 1.00 0.00 H +ATOM 228 CD2 TYR B 5 3.472 6.261 1.121 1.00 0.00 C +ATOM 229 HD2 TYR B 5 4.467 5.901 0.916 1.00 0.00 H +ATOM 230 C TYR B 5 1.755 3.423 3.736 1.00 0.00 C +ATOM 231 O TYR B 5 1.287 2.949 4.747 1.00 0.00 O +ATOM 232 OXT TYR B 5 1.061 3.661 2.658 1.00 0.00 O +TER 233 TYR B 5 +ATOM 234 N VAL C 1 2.056 -5.660 -0.670 1.00 0.00 N +ATOM 235 H VAL C 1 2.209 -5.071 -1.479 1.00 0.00 H +ATOM 236 H2 VAL C 1 1.201 -5.120 -0.227 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.899 -6.471 -0.972 1.00 0.00 H +ATOM 238 CA VAL C 1 3.209 -5.738 0.171 1.00 0.00 C +ATOM 239 HA VAL C 1 3.530 -4.654 0.444 1.00 0.00 H +ATOM 240 CB VAL C 1 2.930 -6.467 1.518 1.00 0.00 C +ATOM 241 HB VAL C 1 2.168 -5.831 1.773 1.00 0.00 H +ATOM 242 CG1 VAL C 1 2.713 -7.881 1.344 1.00 0.00 C +ATOM 243 HG11 VAL C 1 3.635 -8.507 1.171 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.245 -8.388 2.229 1.00 0.00 H +ATOM 245 HG13 VAL C 1 2.164 -8.119 0.435 1.00 0.00 H +ATOM 246 CG2 VAL C 1 4.117 -6.190 2.531 1.00 0.00 C +ATOM 247 HG21 VAL C 1 4.375 -5.125 2.724 1.00 0.00 H +ATOM 248 HG22 VAL C 1 3.746 -6.599 3.424 1.00 0.00 H +ATOM 249 HG23 VAL C 1 5.000 -6.682 2.321 1.00 0.00 H +ATOM 250 C VAL C 1 4.468 -6.122 -0.674 1.00 0.00 C +ATOM 251 O VAL C 1 5.162 -7.055 -0.226 1.00 0.00 O +ATOM 252 N VAL C 2 4.926 -5.358 -1.670 1.00 0.00 N +ATOM 253 H VAL C 2 4.218 -4.866 -2.282 1.00 0.00 H +ATOM 254 CA VAL C 2 6.235 -4.854 -1.797 1.00 0.00 C +ATOM 255 HA VAL C 2 7.084 -5.463 -1.262 1.00 0.00 H +ATOM 256 CB VAL C 2 6.640 -4.617 -3.304 1.00 0.00 C +ATOM 257 HB VAL C 2 6.456 -5.587 -3.773 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.076 -3.405 -4.061 1.00 0.00 C +ATOM 259 HG11 VAL C 2 6.677 -2.538 -3.787 1.00 0.00 H +ATOM 260 HG12 VAL C 2 6.083 -3.573 -5.126 1.00 0.00 H +ATOM 261 HG13 VAL C 2 5.106 -3.351 -3.678 1.00 0.00 H +ATOM 262 CG2 VAL C 2 8.217 -4.650 -3.416 1.00 0.00 C +ATOM 263 HG21 VAL C 2 8.675 -5.695 -3.161 1.00 0.00 H +ATOM 264 HG22 VAL C 2 8.585 -4.521 -4.300 1.00 0.00 H +ATOM 265 HG23 VAL C 2 8.636 -3.794 -3.030 1.00 0.00 H +ATOM 266 C VAL C 2 6.325 -3.589 -0.916 1.00 0.00 C +ATOM 267 O VAL C 2 5.907 -3.634 0.200 1.00 0.00 O +ATOM 268 N VAL C 3 6.934 -2.481 -1.348 1.00 0.00 N +ATOM 269 H VAL C 3 7.341 -2.399 -2.196 1.00 0.00 H +ATOM 270 CA VAL C 3 6.847 -1.186 -0.539 1.00 0.00 C +ATOM 271 HA VAL C 3 6.026 -1.191 0.103 1.00 0.00 H +ATOM 272 CB VAL C 3 8.176 -0.908 0.251 1.00 0.00 C +ATOM 273 HB VAL C 3 8.464 -1.832 0.604 1.00 0.00 H +ATOM 274 CG1 VAL C 3 9.312 -0.464 -0.733 1.00 0.00 C +ATOM 275 HG11 VAL C 3 8.992 0.588 -0.924 1.00 0.00 H +ATOM 276 HG12 VAL C 3 10.348 -0.395 -0.205 1.00 0.00 H +ATOM 277 HG13 VAL C 3 9.303 -1.191 -1.698 1.00 0.00 H +ATOM 278 CG2 VAL C 3 8.114 -0.045 1.405 1.00 0.00 C +ATOM 279 HG21 VAL C 3 7.296 -0.396 2.120 1.00 0.00 H +ATOM 280 HG22 VAL C 3 8.986 0.157 1.991 1.00 0.00 H +ATOM 281 HG23 VAL C 3 7.971 0.945 0.893 1.00 0.00 H +ATOM 282 C VAL C 3 6.603 0.037 -1.443 1.00 0.00 C +ATOM 283 O VAL C 3 6.734 -0.120 -2.701 1.00 0.00 O +ATOM 284 N VAL C 4 6.086 1.142 -0.931 1.00 0.00 N +ATOM 285 H VAL C 4 5.861 0.929 0.000 1.00 0.00 H +ATOM 286 CA VAL C 4 5.961 2.351 -1.743 1.00 0.00 C +ATOM 287 HA VAL C 4 6.421 2.230 -2.708 1.00 0.00 H +ATOM 288 CB VAL C 4 4.504 2.689 -2.159 1.00 0.00 C +ATOM 289 HB VAL C 4 4.180 1.673 -2.369 1.00 0.00 H +ATOM 290 CG1 VAL C 4 3.514 3.321 -1.220 1.00 0.00 C +ATOM 291 HG11 VAL C 4 4.023 4.060 -0.773 1.00 0.00 H +ATOM 292 HG12 VAL C 4 2.576 3.591 -1.722 1.00 0.00 H +ATOM 293 HG13 VAL C 4 3.300 2.591 -0.482 1.00 0.00 H +ATOM 294 CG2 VAL C 4 4.352 3.367 -3.586 1.00 0.00 C +ATOM 295 HG21 VAL C 4 4.671 2.624 -4.152 1.00 0.00 H +ATOM 296 HG22 VAL C 4 3.452 3.822 -3.669 1.00 0.00 H +ATOM 297 HG23 VAL C 4 4.915 4.295 -3.258 1.00 0.00 H +ATOM 298 C VAL C 4 6.547 3.677 -0.951 1.00 0.00 C +ATOM 299 O VAL C 4 6.194 4.835 -1.449 1.00 0.00 O +ATOM 300 N VAL C 5 7.294 3.510 0.099 1.00 0.00 N +ATOM 301 H VAL C 5 7.458 2.496 0.357 1.00 0.00 H +ATOM 302 CA VAL C 5 8.078 4.530 0.744 1.00 0.00 C +ATOM 303 HA VAL C 5 7.942 5.461 0.112 1.00 0.00 H +ATOM 304 CB VAL C 5 7.423 4.837 2.114 1.00 0.00 C +ATOM 305 HB VAL C 5 6.328 4.967 1.825 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.640 3.694 3.092 1.00 0.00 C +ATOM 307 HG11 VAL C 5 8.658 3.456 3.322 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.960 3.742 3.978 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.538 2.634 2.733 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.854 6.146 2.803 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.680 6.960 2.061 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.196 6.360 3.726 1.00 0.00 H +ATOM 313 HG23 VAL C 5 8.852 6.010 3.243 1.00 0.00 H +ATOM 314 C VAL C 5 9.553 4.106 0.886 1.00 0.00 C +ATOM 315 O VAL C 5 9.926 2.947 0.572 1.00 0.00 O +ATOM 316 OXT VAL C 5 10.263 5.060 1.175 1.00 0.00 O +TER 317 VAL C 5 +ENDMDL +MODEL 2 +ATOM 1 N TRP A 1 -4.240 0.117 1.552 1.00 0.00 N +ATOM 2 H TRP A 1 -3.532 -0.444 1.815 1.00 0.00 H +ATOM 3 H2 TRP A 1 -4.004 0.985 2.037 1.00 0.00 H +ATOM 4 H3 TRP A 1 -4.247 0.237 0.557 1.00 0.00 H +ATOM 5 CA TRP A 1 -5.509 -0.530 2.013 1.00 0.00 C +ATOM 6 HA TRP A 1 -5.361 -0.868 3.020 1.00 0.00 H +ATOM 7 CB TRP A 1 -6.869 0.255 1.700 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -7.226 -0.000 0.745 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -7.656 -0.205 2.319 1.00 0.00 H +ATOM 10 CG TRP A 1 -6.805 1.724 1.631 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -7.115 2.363 0.507 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -7.259 1.899 -0.432 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.861 3.702 0.730 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -6.807 4.468 0.023 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.479 3.930 1.944 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -5.949 5.125 2.509 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -5.720 5.871 1.802 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -5.535 5.131 3.854 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -5.068 5.998 4.340 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.765 3.908 4.576 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -5.558 3.863 5.593 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -6.181 2.743 4.007 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -6.363 1.897 4.701 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -6.498 2.688 2.641 1.00 0.00 C +ATOM 25 C TRP A 1 -5.431 -1.890 1.345 1.00 0.00 C +ATOM 26 O TRP A 1 -4.383 -2.451 1.365 1.00 0.00 O +ATOM 27 N TRP A 2 -6.537 -2.463 0.866 1.00 0.00 N +ATOM 28 H TRP A 2 -7.420 -1.993 1.013 1.00 0.00 H +ATOM 29 CA TRP A 2 -6.527 -3.644 -0.028 1.00 0.00 C +ATOM 30 HA TRP A 2 -5.489 -3.797 -0.381 1.00 0.00 H +ATOM 31 CB TRP A 2 -6.763 -4.952 0.747 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -7.637 -5.431 0.455 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -5.939 -5.583 0.441 1.00 0.00 H +ATOM 34 CG TRP A 2 -6.582 -4.917 2.251 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -7.572 -4.723 3.152 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -8.633 -4.667 2.949 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -7.075 -4.653 4.417 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -7.658 -4.627 5.286 1.00 0.00 H +ATOM 39 CE2 TRP A 2 -5.706 -4.823 4.432 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 -4.831 -4.874 5.494 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 -5.104 -4.604 6.444 1.00 0.00 H +ATOM 42 CH2 TRP A 2 -3.421 -4.919 5.164 1.00 0.00 C +ATOM 43 HH2 TRP A 2 -2.708 -4.829 5.986 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 -3.018 -5.118 3.848 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 -1.958 -5.334 3.593 1.00 0.00 H +ATOM 46 CE3 TRP A 2 -4.014 -5.251 2.813 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -3.688 -5.445 1.809 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -5.366 -5.058 3.052 1.00 0.00 C +ATOM 49 C TRP A 2 -7.542 -3.452 -1.080 1.00 0.00 C +ATOM 50 O TRP A 2 -8.724 -3.588 -0.859 1.00 0.00 O +ATOM 51 N TRP A 3 -7.139 -3.201 -2.389 1.00 0.00 N +ATOM 52 H TRP A 3 -7.789 -3.498 -3.092 1.00 0.00 H +ATOM 53 CA TRP A 3 -6.544 -1.954 -2.843 1.00 0.00 C +ATOM 54 HA TRP A 3 -6.137 -2.146 -3.798 1.00 0.00 H +ATOM 55 CB TRP A 3 -7.681 -0.929 -2.980 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -8.508 -1.469 -3.551 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -8.112 -0.724 -1.981 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.534 0.380 -3.677 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -7.812 1.589 -3.228 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.220 1.880 -2.278 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.302 2.530 -4.094 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -7.151 3.496 -3.930 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -6.720 2.002 -5.200 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -5.916 2.408 -6.292 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -5.523 3.369 -6.401 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -5.212 1.507 -7.103 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -4.384 1.913 -7.746 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.524 0.097 -7.029 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -5.140 -0.567 -7.711 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.324 -0.308 -5.859 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -6.444 -1.363 -5.658 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.860 0.614 -4.934 1.00 0.00 C +ATOM 73 C TRP A 3 -5.339 -1.412 -2.057 1.00 0.00 C +ATOM 74 O TRP A 3 -5.485 -0.549 -1.202 1.00 0.00 O +ATOM 75 N TRP A 4 -4.260 -2.116 -2.236 1.00 0.00 N +ATOM 76 H TRP A 4 -4.303 -2.754 -3.094 1.00 0.00 H +ATOM 77 CA TRP A 4 -3.000 -1.855 -1.601 1.00 0.00 C +ATOM 78 HA TRP A 4 -3.246 -1.848 -0.576 1.00 0.00 H +ATOM 79 CB TRP A 4 -1.895 -2.908 -1.980 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -2.265 -3.518 -2.889 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -1.003 -2.425 -2.409 1.00 0.00 H +ATOM 82 CG TRP A 4 -1.637 -4.039 -0.982 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -1.724 -3.909 0.351 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -2.017 -2.938 0.817 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -1.227 -5.060 0.986 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -1.062 -5.211 1.923 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -0.805 -5.987 0.054 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -0.366 -7.343 0.142 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -0.272 -7.773 1.081 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -0.048 -8.020 -1.067 1.00 0.00 C +ATOM 91 HH2 TRP A 4 0.435 -9.031 -1.013 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -0.144 -7.345 -2.334 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 0.063 -7.912 -3.218 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -0.696 -6.035 -2.349 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -0.966 -5.501 -3.260 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -0.995 -5.318 -1.191 1.00 0.00 C +ATOM 97 C TRP A 4 -2.573 -0.359 -1.746 1.00 0.00 C +ATOM 98 O TRP A 4 -2.603 0.261 -0.693 1.00 0.00 O +ATOM 99 N TRP A 5 -2.187 0.119 -2.952 1.00 0.00 N +ATOM 100 H TRP A 5 -1.707 1.000 -2.875 1.00 0.00 H +ATOM 101 CA TRP A 5 -2.683 -0.213 -4.282 1.00 0.00 C +ATOM 102 HA TRP A 5 -3.812 -0.229 -4.433 1.00 0.00 H +ATOM 103 CB TRP A 5 -2.075 0.802 -5.235 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -1.004 0.744 -5.349 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -2.582 0.679 -6.108 1.00 0.00 H +ATOM 106 CG TRP A 5 -2.289 2.236 -4.862 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.446 2.765 -4.258 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -4.363 2.123 -4.014 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -3.356 4.120 -4.164 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -4.176 4.707 -3.960 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -2.170 4.572 -4.563 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -1.617 5.872 -4.759 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.217 6.801 -4.507 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -0.318 6.017 -5.265 1.00 0.00 C +ATOM 115 HH2 TRP A 5 0.046 7.006 -5.363 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 0.467 4.910 -5.463 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 1.473 4.989 -5.883 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -0.038 3.632 -5.259 1.00 0.00 C +ATOM 119 HE3 TRP A 5 0.573 2.713 -5.472 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -1.409 3.413 -5.000 1.00 0.00 C +ATOM 121 C TRP A 5 -2.503 -1.666 -4.850 1.00 0.00 C +ATOM 122 O TRP A 5 -1.444 -2.112 -5.337 1.00 0.00 O +ATOM 123 OXT TRP A 5 -3.568 -2.327 -4.849 1.00 0.00 O +TER 124 TRP A 5 +ATOM 125 N TYR B 1 -0.213 5.394 -0.998 1.00 0.00 N +ATOM 126 H TYR B 1 -0.323 6.239 -0.596 1.00 0.00 H +ATOM 127 H2 TYR B 1 -0.975 5.094 -1.532 1.00 0.00 H +ATOM 128 H3 TYR B 1 0.609 5.451 -1.621 1.00 0.00 H +ATOM 129 CA TYR B 1 -0.240 4.427 0.058 1.00 0.00 C +ATOM 130 HA TYR B 1 0.563 4.583 0.771 1.00 0.00 H +ATOM 131 CB TYR B 1 -1.537 4.576 0.819 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.660 3.774 1.552 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -1.472 5.444 1.430 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.792 4.666 0.055 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -3.352 3.398 -0.253 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.841 2.457 0.099 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -4.526 3.373 -0.986 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -5.055 2.470 -1.261 1.00 0.00 H +ATOM 139 CZ TYR B 1 -5.089 4.521 -1.416 1.00 0.00 C +ATOM 140 OH TYR B 1 -6.233 4.425 -2.156 1.00 0.00 O +ATOM 141 HH TYR B 1 -6.311 3.625 -2.586 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -4.463 5.801 -1.177 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -4.957 6.724 -1.674 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -3.355 5.877 -0.363 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.960 6.898 -0.159 1.00 0.00 H +ATOM 146 C TYR B 1 -0.205 3.060 -0.546 1.00 0.00 C +ATOM 147 O TYR B 1 -0.667 2.980 -1.707 1.00 0.00 O +ATOM 148 N TYR B 2 0.279 1.935 0.028 1.00 0.00 N +ATOM 149 H TYR B 2 0.721 2.056 0.931 1.00 0.00 H +ATOM 150 CA TYR B 2 0.403 0.661 -0.610 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.435 0.648 -1.297 1.00 0.00 H +ATOM 152 CB TYR B 2 1.723 0.617 -1.504 1.00 0.00 C +ATOM 153 HB2 TYR B 2 1.493 1.417 -2.180 1.00 0.00 H +ATOM 154 HB3 TYR B 2 2.572 0.912 -0.834 1.00 0.00 H +ATOM 155 CG TYR B 2 1.952 -0.718 -2.145 1.00 0.00 C +ATOM 156 CD1 TYR B 2 1.193 -1.250 -3.223 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.407 -0.633 -3.576 1.00 0.00 H +ATOM 158 CE1 TYR B 2 1.438 -2.594 -3.534 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.766 -2.881 -4.308 1.00 0.00 H +ATOM 160 CZ TYR B 2 2.467 -3.364 -2.928 1.00 0.00 C +ATOM 161 OH TYR B 2 2.636 -4.658 -3.219 1.00 0.00 O +ATOM 162 HH TYR B 2 3.433 -5.106 -2.809 1.00 0.00 H +ATOM 163 CE2 TYR B 2 3.331 -2.722 -1.973 1.00 0.00 C +ATOM 164 HE2 TYR B 2 4.149 -3.174 -1.468 1.00 0.00 H +ATOM 165 CD2 TYR B 2 3.040 -1.434 -1.557 1.00 0.00 C +ATOM 166 HD2 TYR B 2 3.592 -0.897 -0.809 1.00 0.00 H +ATOM 167 C TYR B 2 0.251 -0.593 0.357 1.00 0.00 C +ATOM 168 O TYR B 2 0.252 -1.723 -0.106 1.00 0.00 O +ATOM 169 N TYR B 3 -0.148 -0.455 1.637 1.00 0.00 N +ATOM 170 H TYR B 3 -0.330 -1.393 1.927 1.00 0.00 H +ATOM 171 CA TYR B 3 0.443 0.414 2.683 1.00 0.00 C +ATOM 172 HA TYR B 3 0.089 1.430 2.751 1.00 0.00 H +ATOM 173 CB TYR B 3 0.116 -0.212 4.092 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.522 0.494 4.821 1.00 0.00 H +ATOM 175 HB3 TYR B 3 0.630 -1.192 4.236 1.00 0.00 H +ATOM 176 CG TYR B 3 -1.400 -0.239 4.433 1.00 0.00 C +ATOM 177 CD1 TYR B 3 -2.104 -1.413 4.251 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -1.657 -2.372 3.958 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -3.448 -1.455 4.506 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -3.960 -2.387 4.343 1.00 0.00 H +ATOM 181 CZ TYR B 3 -4.061 -0.348 5.098 1.00 0.00 C +ATOM 182 OH TYR B 3 -5.406 -0.378 5.247 1.00 0.00 O +ATOM 183 HH TYR B 3 -5.779 -1.172 4.962 1.00 0.00 H +ATOM 184 CE2 TYR B 3 -3.434 0.917 5.102 1.00 0.00 C +ATOM 185 HE2 TYR B 3 -3.961 1.808 5.393 1.00 0.00 H +ATOM 186 CD2 TYR B 3 -2.076 0.959 4.880 1.00 0.00 C +ATOM 187 HD2 TYR B 3 -1.567 1.868 4.987 1.00 0.00 H +ATOM 188 C TYR B 3 2.003 0.425 2.546 1.00 0.00 C +ATOM 189 O TYR B 3 2.638 0.241 1.525 1.00 0.00 O +ATOM 190 N TYR B 4 2.700 0.668 3.649 1.00 0.00 N +ATOM 191 H TYR B 4 2.261 0.926 4.488 1.00 0.00 H +ATOM 192 CA TYR B 4 4.094 0.535 3.754 1.00 0.00 C +ATOM 193 HA TYR B 4 4.383 0.817 4.766 1.00 0.00 H +ATOM 194 CB TYR B 4 4.638 -0.928 3.498 1.00 0.00 C +ATOM 195 HB2 TYR B 4 5.264 -1.020 2.536 1.00 0.00 H +ATOM 196 HB3 TYR B 4 5.312 -1.207 4.287 1.00 0.00 H +ATOM 197 CG TYR B 4 3.594 -2.100 3.460 1.00 0.00 C +ATOM 198 CD1 TYR B 4 3.002 -2.496 2.236 1.00 0.00 C +ATOM 199 HD1 TYR B 4 3.297 -2.065 1.245 1.00 0.00 H +ATOM 200 CE1 TYR B 4 1.745 -3.216 2.261 1.00 0.00 C +ATOM 201 HE1 TYR B 4 1.369 -3.514 1.346 1.00 0.00 H +ATOM 202 CZ TYR B 4 1.387 -3.934 3.449 1.00 0.00 C +ATOM 203 OH TYR B 4 0.322 -4.841 3.396 1.00 0.00 O +ATOM 204 HH TYR B 4 0.215 -5.144 2.467 1.00 0.00 H +ATOM 205 CE2 TYR B 4 2.059 -3.613 4.707 1.00 0.00 C +ATOM 206 HE2 TYR B 4 1.711 -4.173 5.591 1.00 0.00 H +ATOM 207 CD2 TYR B 4 3.113 -2.652 4.642 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.478 -2.426 5.608 1.00 0.00 H +ATOM 209 C TYR B 4 4.804 1.612 2.798 1.00 0.00 C +ATOM 210 O TYR B 4 5.582 1.271 1.959 1.00 0.00 O +ATOM 211 N TYR B 5 4.343 2.874 2.755 1.00 0.00 N +ATOM 212 H TYR B 5 4.669 3.208 1.886 1.00 0.00 H +ATOM 213 CA TYR B 5 3.310 3.643 3.584 1.00 0.00 C +ATOM 214 HA TYR B 5 3.448 3.234 4.613 1.00 0.00 H +ATOM 215 CB TYR B 5 3.695 5.114 3.722 1.00 0.00 C +ATOM 216 HB2 TYR B 5 3.342 5.383 4.737 1.00 0.00 H +ATOM 217 HB3 TYR B 5 4.761 5.284 3.697 1.00 0.00 H +ATOM 218 CG TYR B 5 2.975 5.924 2.676 1.00 0.00 C +ATOM 219 CD1 TYR B 5 1.686 6.478 2.972 1.00 0.00 C +ATOM 220 HD1 TYR B 5 1.283 6.172 3.881 1.00 0.00 H +ATOM 221 CE1 TYR B 5 0.929 7.138 2.006 1.00 0.00 C +ATOM 222 HE1 TYR B 5 -0.090 7.527 2.273 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.477 7.327 0.714 1.00 0.00 C +ATOM 224 OH TYR B 5 0.616 7.908 -0.217 1.00 0.00 O +ATOM 225 HH TYR B 5 1.008 7.877 -1.075 1.00 0.00 H +ATOM 226 CE2 TYR B 5 2.740 6.691 0.368 1.00 0.00 C +ATOM 227 HE2 TYR B 5 3.125 6.800 -0.618 1.00 0.00 H +ATOM 228 CD2 TYR B 5 3.454 5.989 1.356 1.00 0.00 C +ATOM 229 HD2 TYR B 5 4.357 5.495 1.148 1.00 0.00 H +ATOM 230 C TYR B 5 1.856 3.442 3.030 1.00 0.00 C +ATOM 231 O TYR B 5 0.887 3.395 3.829 1.00 0.00 O +ATOM 232 OXT TYR B 5 1.702 3.172 1.837 1.00 0.00 O +TER 233 TYR B 5 +ATOM 234 N VAL C 1 2.135 -5.868 -0.806 1.00 0.00 N +ATOM 235 H VAL C 1 2.412 -5.773 -1.712 1.00 0.00 H +ATOM 236 H2 VAL C 1 1.504 -5.024 -0.716 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.580 -6.636 -0.738 1.00 0.00 H +ATOM 238 CA VAL C 1 3.265 -5.824 0.156 1.00 0.00 C +ATOM 239 HA VAL C 1 3.360 -4.744 0.408 1.00 0.00 H +ATOM 240 CB VAL C 1 2.902 -6.541 1.442 1.00 0.00 C +ATOM 241 HB VAL C 1 1.982 -6.028 1.717 1.00 0.00 H +ATOM 242 CG1 VAL C 1 2.752 -8.043 1.462 1.00 0.00 C +ATOM 243 HG11 VAL C 1 3.688 -8.644 1.359 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.225 -8.358 2.377 1.00 0.00 H +ATOM 245 HG13 VAL C 1 2.117 -8.406 0.611 1.00 0.00 H +ATOM 246 CG2 VAL C 1 3.923 -6.212 2.540 1.00 0.00 C +ATOM 247 HG21 VAL C 1 4.095 -5.173 2.546 1.00 0.00 H +ATOM 248 HG22 VAL C 1 3.532 -6.452 3.540 1.00 0.00 H +ATOM 249 HG23 VAL C 1 4.844 -6.777 2.376 1.00 0.00 H +ATOM 250 C VAL C 1 4.584 -6.164 -0.487 1.00 0.00 C +ATOM 251 O VAL C 1 5.201 -7.118 -0.168 1.00 0.00 O +ATOM 252 N VAL C 2 4.990 -5.393 -1.573 1.00 0.00 N +ATOM 253 H VAL C 2 4.309 -4.828 -2.073 1.00 0.00 H +ATOM 254 CA VAL C 2 6.393 -4.893 -1.748 1.00 0.00 C +ATOM 255 HA VAL C 2 7.100 -5.501 -1.285 1.00 0.00 H +ATOM 256 CB VAL C 2 6.745 -4.748 -3.306 1.00 0.00 C +ATOM 257 HB VAL C 2 6.529 -5.665 -3.851 1.00 0.00 H +ATOM 258 CG1 VAL C 2 5.938 -3.676 -3.971 1.00 0.00 C +ATOM 259 HG11 VAL C 2 6.001 -2.678 -3.571 1.00 0.00 H +ATOM 260 HG12 VAL C 2 6.307 -3.525 -4.963 1.00 0.00 H +ATOM 261 HG13 VAL C 2 4.916 -3.974 -3.975 1.00 0.00 H +ATOM 262 CG2 VAL C 2 8.212 -4.450 -3.380 1.00 0.00 C +ATOM 263 HG21 VAL C 2 8.761 -5.261 -3.078 1.00 0.00 H +ATOM 264 HG22 VAL C 2 8.621 -4.238 -4.328 1.00 0.00 H +ATOM 265 HG23 VAL C 2 8.445 -3.576 -2.762 1.00 0.00 H +ATOM 266 C VAL C 2 6.489 -3.699 -0.743 1.00 0.00 C +ATOM 267 O VAL C 2 6.130 -3.984 0.391 1.00 0.00 O +ATOM 268 N VAL C 3 6.817 -2.486 -1.206 1.00 0.00 N +ATOM 269 H VAL C 3 6.815 -2.375 -2.175 1.00 0.00 H +ATOM 270 CA VAL C 3 6.816 -1.222 -0.406 1.00 0.00 C +ATOM 271 HA VAL C 3 6.079 -1.288 0.382 1.00 0.00 H +ATOM 272 CB VAL C 3 8.126 -1.308 0.466 1.00 0.00 C +ATOM 273 HB VAL C 3 8.289 -2.381 0.785 1.00 0.00 H +ATOM 274 CG1 VAL C 3 9.267 -0.897 -0.430 1.00 0.00 C +ATOM 275 HG11 VAL C 3 9.110 0.132 -0.682 1.00 0.00 H +ATOM 276 HG12 VAL C 3 10.159 -1.097 0.182 1.00 0.00 H +ATOM 277 HG13 VAL C 3 9.397 -1.516 -1.224 1.00 0.00 H +ATOM 278 CG2 VAL C 3 8.144 -0.411 1.701 1.00 0.00 C +ATOM 279 HG21 VAL C 3 7.419 -0.784 2.439 1.00 0.00 H +ATOM 280 HG22 VAL C 3 9.081 -0.373 2.323 1.00 0.00 H +ATOM 281 HG23 VAL C 3 8.039 0.639 1.530 1.00 0.00 H +ATOM 282 C VAL C 3 6.686 -0.035 -1.364 1.00 0.00 C +ATOM 283 O VAL C 3 6.887 -0.277 -2.588 1.00 0.00 O +ATOM 284 N VAL C 4 6.442 1.191 -0.887 1.00 0.00 N +ATOM 285 H VAL C 4 6.143 1.217 0.155 1.00 0.00 H +ATOM 286 CA VAL C 4 6.435 2.478 -1.687 1.00 0.00 C +ATOM 287 HA VAL C 4 7.133 2.324 -2.526 1.00 0.00 H +ATOM 288 CB VAL C 4 5.037 2.642 -2.283 1.00 0.00 C +ATOM 289 HB VAL C 4 4.731 1.636 -2.579 1.00 0.00 H +ATOM 290 CG1 VAL C 4 4.074 3.038 -1.230 1.00 0.00 C +ATOM 291 HG11 VAL C 4 4.315 4.031 -0.847 1.00 0.00 H +ATOM 292 HG12 VAL C 4 3.075 2.989 -1.656 1.00 0.00 H +ATOM 293 HG13 VAL C 4 4.101 2.214 -0.481 1.00 0.00 H +ATOM 294 CG2 VAL C 4 4.990 3.588 -3.464 1.00 0.00 C +ATOM 295 HG21 VAL C 4 5.679 3.322 -4.296 1.00 0.00 H +ATOM 296 HG22 VAL C 4 3.919 3.542 -3.819 1.00 0.00 H +ATOM 297 HG23 VAL C 4 5.186 4.579 -3.115 1.00 0.00 H +ATOM 298 C VAL C 4 6.842 3.671 -0.786 1.00 0.00 C +ATOM 299 O VAL C 4 6.710 4.816 -1.221 1.00 0.00 O +ATOM 300 N VAL C 5 7.513 3.400 0.322 1.00 0.00 N +ATOM 301 H VAL C 5 7.678 2.449 0.454 1.00 0.00 H +ATOM 302 CA VAL C 5 8.339 4.348 1.140 1.00 0.00 C +ATOM 303 HA VAL C 5 8.695 5.239 0.592 1.00 0.00 H +ATOM 304 CB VAL C 5 7.355 4.791 2.304 1.00 0.00 C +ATOM 305 HB VAL C 5 6.341 4.676 1.899 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.532 3.819 3.504 1.00 0.00 C +ATOM 307 HG11 VAL C 5 8.481 3.828 4.036 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.740 4.001 4.324 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.433 2.837 3.246 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.705 6.206 2.737 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.650 6.823 1.866 1.00 0.00 H +ATOM 312 HG22 VAL C 5 6.904 6.671 3.400 1.00 0.00 H +ATOM 313 HG23 VAL C 5 8.672 6.285 3.240 1.00 0.00 H +ATOM 314 C VAL C 5 9.729 3.774 1.529 1.00 0.00 C +ATOM 315 O VAL C 5 9.908 2.480 1.490 1.00 0.00 O +ATOM 316 OXT VAL C 5 10.628 4.650 1.765 1.00 0.00 O +TER 317 VAL C 5 +ENDMDL +MODEL 3 +ATOM 1 N TRP A 1 -4.780 0.161 1.618 1.00 0.00 N +ATOM 2 H TRP A 1 -4.000 -0.458 1.547 1.00 0.00 H +ATOM 3 H2 TRP A 1 -4.410 0.922 2.179 1.00 0.00 H +ATOM 4 H3 TRP A 1 -4.908 0.515 0.677 1.00 0.00 H +ATOM 5 CA TRP A 1 -5.996 -0.667 1.979 1.00 0.00 C +ATOM 6 HA TRP A 1 -5.956 -0.759 3.086 1.00 0.00 H +ATOM 7 CB TRP A 1 -7.343 0.000 1.872 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -7.868 -0.435 0.987 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -8.009 -0.375 2.689 1.00 0.00 H +ATOM 10 CG TRP A 1 -7.299 1.521 1.801 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -7.354 2.265 0.666 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -7.446 1.821 -0.292 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -7.064 3.550 0.921 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -6.990 4.244 0.190 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.867 3.784 2.284 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -6.479 4.983 2.908 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -6.142 5.824 2.355 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.442 4.962 4.341 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -6.169 5.876 4.815 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -6.640 3.785 5.050 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -6.455 3.795 6.136 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -6.927 2.606 4.337 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -7.016 1.600 4.828 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -7.047 2.555 2.871 1.00 0.00 C +ATOM 25 C TRP A 1 -5.769 -2.083 1.436 1.00 0.00 C +ATOM 26 O TRP A 1 -4.599 -2.543 1.498 1.00 0.00 O +ATOM 27 N TRP A 2 -6.806 -2.606 0.815 1.00 0.00 N +ATOM 28 H TRP A 2 -7.694 -2.019 0.879 1.00 0.00 H +ATOM 29 CA TRP A 2 -6.750 -3.790 -0.063 1.00 0.00 C +ATOM 30 HA TRP A 2 -5.803 -3.715 -0.552 1.00 0.00 H +ATOM 31 CB TRP A 2 -6.697 -5.116 0.794 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -7.697 -5.583 0.745 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -6.011 -5.744 0.307 1.00 0.00 H +ATOM 34 CG TRP A 2 -6.396 -4.927 2.297 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -7.284 -4.562 3.203 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -8.273 -4.199 2.947 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -6.731 -4.561 4.445 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -7.201 -4.383 5.307 1.00 0.00 H +ATOM 39 CE2 TRP A 2 -5.390 -5.037 4.457 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 -4.379 -5.207 5.366 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 -4.502 -4.777 6.366 1.00 0.00 H +ATOM 42 CH2 TRP A 2 -3.063 -5.562 5.000 1.00 0.00 C +ATOM 43 HH2 TRP A 2 -2.238 -5.758 5.733 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 -2.799 -5.858 3.665 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 -1.880 -6.050 3.302 1.00 0.00 H +ATOM 46 CE3 TRP A 2 -3.849 -5.640 2.745 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -3.627 -5.798 1.662 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -5.176 -5.214 3.058 1.00 0.00 C +ATOM 49 C TRP A 2 -7.822 -3.843 -1.223 1.00 0.00 C +ATOM 50 O TRP A 2 -8.770 -4.644 -1.214 1.00 0.00 O +ATOM 51 N TRP A 3 -7.851 -3.019 -2.303 1.00 0.00 N +ATOM 52 H TRP A 3 -8.735 -3.236 -2.741 1.00 0.00 H +ATOM 53 CA TRP A 3 -7.059 -1.931 -2.820 1.00 0.00 C +ATOM 54 HA TRP A 3 -6.708 -2.198 -3.809 1.00 0.00 H +ATOM 55 CB TRP A 3 -8.057 -0.837 -3.161 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -8.638 -1.265 -4.016 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -8.702 -0.520 -2.356 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.415 0.440 -3.613 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -7.540 1.611 -3.043 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.157 1.665 -2.175 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -6.891 2.619 -3.840 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -6.718 3.597 -3.486 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -6.291 2.027 -4.938 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -5.528 2.596 -5.925 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -5.387 3.659 -5.856 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -4.875 1.724 -6.859 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -4.147 2.090 -7.524 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.173 0.325 -6.812 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -4.697 -0.390 -7.451 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.111 -0.131 -5.827 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -6.215 -1.219 -5.938 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.628 0.659 -4.820 1.00 0.00 C +ATOM 73 C TRP A 3 -5.939 -1.403 -1.936 1.00 0.00 C +ATOM 74 O TRP A 3 -6.046 -0.624 -0.974 1.00 0.00 O +ATOM 75 N TRP A 4 -4.759 -1.928 -2.283 1.00 0.00 N +ATOM 76 H TRP A 4 -4.706 -2.409 -3.233 1.00 0.00 H +ATOM 77 CA TRP A 4 -3.519 -1.728 -1.491 1.00 0.00 C +ATOM 78 HA TRP A 4 -3.695 -1.897 -0.424 1.00 0.00 H +ATOM 79 CB TRP A 4 -2.468 -2.758 -1.906 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -2.837 -3.235 -2.891 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -1.536 -2.278 -2.278 1.00 0.00 H +ATOM 82 CG TRP A 4 -1.995 -3.756 -0.867 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -1.838 -3.470 0.457 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -1.936 -2.443 0.824 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -1.278 -4.526 1.119 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -0.915 -4.507 2.071 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -1.078 -5.541 0.270 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -0.677 -6.870 0.487 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -0.501 -7.192 1.517 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -0.594 -7.822 -0.563 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -0.378 -8.850 -0.311 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -0.783 -7.347 -1.871 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -0.642 -8.007 -2.617 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -1.156 -6.005 -2.065 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -1.310 -5.703 -3.108 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -1.397 -5.093 -1.031 1.00 0.00 C +ATOM 97 C TRP A 4 -3.076 -0.308 -1.474 1.00 0.00 C +ATOM 98 O TRP A 4 -2.883 0.166 -0.383 1.00 0.00 O +ATOM 99 N TRP A 5 -2.619 0.341 -2.536 1.00 0.00 N +ATOM 100 H TRP A 5 -2.242 1.276 -2.252 1.00 0.00 H +ATOM 101 CA TRP A 5 -2.813 0.145 -4.010 1.00 0.00 C +ATOM 102 HA TRP A 5 -3.796 0.536 -4.212 1.00 0.00 H +ATOM 103 CB TRP A 5 -1.814 1.106 -4.632 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -0.889 0.713 -4.276 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -1.875 0.946 -5.710 1.00 0.00 H +ATOM 106 CG TRP A 5 -1.901 2.581 -4.377 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.066 3.206 -4.004 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -3.999 2.711 -3.807 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.846 4.535 -3.882 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -3.596 5.216 -3.650 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -1.530 4.873 -4.112 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -0.907 6.075 -4.117 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -1.522 6.954 -3.965 1.00 0.00 H +ATOM 114 CH2 TRP A 5 0.472 6.043 -4.201 1.00 0.00 C +ATOM 115 HH2 TRP A 5 0.974 7.022 -4.140 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 1.188 4.888 -4.431 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 2.299 4.916 -4.642 1.00 0.00 H +ATOM 118 CE3 TRP A 5 0.483 3.654 -4.407 1.00 0.00 C +ATOM 119 HE3 TRP A 5 0.949 2.728 -4.567 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -0.904 3.636 -4.319 1.00 0.00 C +ATOM 121 C TRP A 5 -2.768 -1.313 -4.592 1.00 0.00 C +ATOM 122 O TRP A 5 -1.678 -1.887 -4.815 1.00 0.00 O +ATOM 123 OXT TRP A 5 -3.889 -1.861 -4.777 1.00 0.00 O +TER 124 TRP A 5 +ATOM 125 N TYR B 1 -0.485 5.231 -1.093 1.00 0.00 N +ATOM 126 H TYR B 1 -0.146 6.101 -0.841 1.00 0.00 H +ATOM 127 H2 TYR B 1 -1.507 5.383 -1.240 1.00 0.00 H +ATOM 128 H3 TYR B 1 0.022 4.876 -1.906 1.00 0.00 H +ATOM 129 CA TYR B 1 -0.241 4.276 0.001 1.00 0.00 C +ATOM 130 HA TYR B 1 0.780 4.422 0.404 1.00 0.00 H +ATOM 131 CB TYR B 1 -1.237 4.390 1.124 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.214 3.550 1.845 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -1.086 5.311 1.695 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.612 4.447 0.576 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -3.267 3.313 0.133 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.870 2.359 0.413 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -4.394 3.350 -0.689 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -4.891 2.486 -0.934 1.00 0.00 H +ATOM 139 CZ TYR B 1 -4.866 4.639 -1.120 1.00 0.00 C +ATOM 140 OH TYR B 1 -5.943 4.718 -1.957 1.00 0.00 O +ATOM 141 HH TYR B 1 -5.917 4.028 -2.645 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -4.287 5.829 -0.637 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -4.564 6.759 -1.064 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -3.171 5.704 0.271 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.688 6.608 0.686 1.00 0.00 H +ATOM 146 C TYR B 1 -0.394 2.879 -0.513 1.00 0.00 C +ATOM 147 O TYR B 1 -1.020 2.709 -1.530 1.00 0.00 O +ATOM 148 N TYR B 2 0.338 1.894 0.024 1.00 0.00 N +ATOM 149 H TYR B 2 0.948 2.113 0.819 1.00 0.00 H +ATOM 150 CA TYR B 2 0.452 0.529 -0.532 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.437 0.387 -1.124 1.00 0.00 H +ATOM 152 CB TYR B 2 1.521 0.573 -1.575 1.00 0.00 C +ATOM 153 HB2 TYR B 2 1.211 1.259 -2.358 1.00 0.00 H +ATOM 154 HB3 TYR B 2 2.381 1.058 -1.120 1.00 0.00 H +ATOM 155 CG TYR B 2 2.002 -0.766 -2.077 1.00 0.00 C +ATOM 156 CD1 TYR B 2 1.125 -1.521 -2.939 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.160 -1.085 -3.131 1.00 0.00 H +ATOM 158 CE1 TYR B 2 1.503 -2.763 -3.387 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.827 -3.370 -3.948 1.00 0.00 H +ATOM 160 CZ TYR B 2 2.792 -3.164 -3.110 1.00 0.00 C +ATOM 161 OH TYR B 2 3.102 -4.505 -3.240 1.00 0.00 O +ATOM 162 HH TYR B 2 3.873 -4.707 -2.691 1.00 0.00 H +ATOM 163 CE2 TYR B 2 3.720 -2.376 -2.398 1.00 0.00 C +ATOM 164 HE2 TYR B 2 4.715 -2.703 -2.294 1.00 0.00 H +ATOM 165 CD2 TYR B 2 3.270 -1.213 -1.783 1.00 0.00 C +ATOM 166 HD2 TYR B 2 4.026 -0.673 -1.144 1.00 0.00 H +ATOM 167 C TYR B 2 0.306 -0.662 0.427 1.00 0.00 C +ATOM 168 O TYR B 2 0.461 -1.794 -0.068 1.00 0.00 O +ATOM 169 N TYR B 3 -0.071 -0.604 1.717 1.00 0.00 N +ATOM 170 H TYR B 3 -0.040 -1.515 2.177 1.00 0.00 H +ATOM 171 CA TYR B 3 0.317 0.414 2.803 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.076 1.406 2.484 1.00 0.00 H +ATOM 173 CB TYR B 3 -0.143 -0.022 4.195 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.123 0.673 4.992 1.00 0.00 H +ATOM 175 HB3 TYR B 3 0.443 -0.915 4.261 1.00 0.00 H +ATOM 176 CG TYR B 3 -1.593 -0.280 4.263 1.00 0.00 C +ATOM 177 CD1 TYR B 3 -2.129 -1.628 4.242 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -1.515 -2.509 4.044 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -3.499 -1.703 4.533 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -3.880 -2.681 4.393 1.00 0.00 H +ATOM 181 CZ TYR B 3 -4.279 -0.596 5.009 1.00 0.00 C +ATOM 182 OH TYR B 3 -5.600 -0.693 5.075 1.00 0.00 O +ATOM 183 HH TYR B 3 -5.906 -1.561 4.711 1.00 0.00 H +ATOM 184 CE2 TYR B 3 -3.785 0.681 4.928 1.00 0.00 C +ATOM 185 HE2 TYR B 3 -4.379 1.508 5.063 1.00 0.00 H +ATOM 186 CD2 TYR B 3 -2.384 0.821 4.540 1.00 0.00 C +ATOM 187 HD2 TYR B 3 -1.914 1.817 4.493 1.00 0.00 H +ATOM 188 C TYR B 3 1.824 0.550 2.815 1.00 0.00 C +ATOM 189 O TYR B 3 2.425 0.383 1.766 1.00 0.00 O +ATOM 190 N TYR B 4 2.456 0.937 3.906 1.00 0.00 N +ATOM 191 H TYR B 4 1.866 1.434 4.597 1.00 0.00 H +ATOM 192 CA TYR B 4 3.933 0.941 4.036 1.00 0.00 C +ATOM 193 HA TYR B 4 4.136 1.625 4.958 1.00 0.00 H +ATOM 194 CB TYR B 4 4.583 -0.475 4.137 1.00 0.00 C +ATOM 195 HB2 TYR B 4 5.455 -0.543 3.465 1.00 0.00 H +ATOM 196 HB3 TYR B 4 5.063 -0.513 5.092 1.00 0.00 H +ATOM 197 CG TYR B 4 3.707 -1.703 4.002 1.00 0.00 C +ATOM 198 CD1 TYR B 4 3.285 -2.031 2.708 1.00 0.00 C +ATOM 199 HD1 TYR B 4 3.698 -1.593 1.854 1.00 0.00 H +ATOM 200 CE1 TYR B 4 2.174 -2.886 2.507 1.00 0.00 C +ATOM 201 HE1 TYR B 4 1.857 -3.230 1.443 1.00 0.00 H +ATOM 202 CZ TYR B 4 1.507 -3.489 3.591 1.00 0.00 C +ATOM 203 OH TYR B 4 0.537 -4.411 3.367 1.00 0.00 O +ATOM 204 HH TYR B 4 0.622 -4.706 2.467 1.00 0.00 H +ATOM 205 CE2 TYR B 4 1.988 -3.207 4.882 1.00 0.00 C +ATOM 206 HE2 TYR B 4 1.391 -3.656 5.694 1.00 0.00 H +ATOM 207 CD2 TYR B 4 3.078 -2.328 5.085 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.200 -1.940 6.089 1.00 0.00 H +ATOM 209 C TYR B 4 4.535 1.864 2.841 1.00 0.00 C +ATOM 210 O TYR B 4 5.294 1.364 1.998 1.00 0.00 O +ATOM 211 N TYR B 5 4.063 3.096 2.650 1.00 0.00 N +ATOM 212 H TYR B 5 4.138 3.514 1.719 1.00 0.00 H +ATOM 213 CA TYR B 5 3.262 3.863 3.604 1.00 0.00 C +ATOM 214 HA TYR B 5 3.496 3.587 4.634 1.00 0.00 H +ATOM 215 CB TYR B 5 3.503 5.352 3.458 1.00 0.00 C +ATOM 216 HB2 TYR B 5 3.098 5.758 4.334 1.00 0.00 H +ATOM 217 HB3 TYR B 5 4.602 5.574 3.584 1.00 0.00 H +ATOM 218 CG TYR B 5 2.811 6.059 2.262 1.00 0.00 C +ATOM 219 CD1 TYR B 5 1.526 6.705 2.492 1.00 0.00 C +ATOM 220 HD1 TYR B 5 1.106 6.693 3.433 1.00 0.00 H +ATOM 221 CE1 TYR B 5 0.810 7.330 1.413 1.00 0.00 C +ATOM 222 HE1 TYR B 5 -0.199 7.808 1.594 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.395 7.256 0.172 1.00 0.00 C +ATOM 224 OH TYR B 5 0.781 7.735 -0.912 1.00 0.00 O +ATOM 225 HH TYR B 5 1.532 8.115 -1.462 1.00 0.00 H +ATOM 226 CE2 TYR B 5 2.654 6.642 -0.049 1.00 0.00 C +ATOM 227 HE2 TYR B 5 2.961 6.539 -1.081 1.00 0.00 H +ATOM 228 CD2 TYR B 5 3.367 6.059 0.986 1.00 0.00 C +ATOM 229 HD2 TYR B 5 4.240 5.454 0.690 1.00 0.00 H +ATOM 230 C TYR B 5 1.769 3.559 3.432 1.00 0.00 C +ATOM 231 O TYR B 5 1.017 3.379 4.424 1.00 0.00 O +ATOM 232 OXT TYR B 5 1.421 3.436 2.255 1.00 0.00 O +TER 233 TYR B 5 +ATOM 234 N VAL C 1 2.114 -5.025 -0.694 1.00 0.00 N +ATOM 235 H VAL C 1 2.571 -4.612 -1.543 1.00 0.00 H +ATOM 236 H2 VAL C 1 1.544 -4.364 -0.123 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.517 -5.799 -0.998 1.00 0.00 H +ATOM 238 CA VAL C 1 3.228 -5.571 0.085 1.00 0.00 C +ATOM 239 HA VAL C 1 3.655 -4.665 0.499 1.00 0.00 H +ATOM 240 CB VAL C 1 2.788 -6.304 1.374 1.00 0.00 C +ATOM 241 HB VAL C 1 1.878 -5.912 1.806 1.00 0.00 H +ATOM 242 CG1 VAL C 1 2.476 -7.775 1.153 1.00 0.00 C +ATOM 243 HG11 VAL C 1 3.442 -8.324 1.131 1.00 0.00 H +ATOM 244 HG12 VAL C 1 1.900 -8.228 1.991 1.00 0.00 H +ATOM 245 HG13 VAL C 1 1.957 -7.895 0.216 1.00 0.00 H +ATOM 246 CG2 VAL C 1 3.797 -6.089 2.560 1.00 0.00 C +ATOM 247 HG21 VAL C 1 3.836 -5.070 2.890 1.00 0.00 H +ATOM 248 HG22 VAL C 1 3.393 -6.674 3.343 1.00 0.00 H +ATOM 249 HG23 VAL C 1 4.744 -6.433 2.132 1.00 0.00 H +ATOM 250 C VAL C 1 4.397 -6.123 -0.643 1.00 0.00 C +ATOM 251 O VAL C 1 4.798 -7.263 -0.461 1.00 0.00 O +ATOM 252 N VAL C 2 5.081 -5.278 -1.381 1.00 0.00 N +ATOM 253 H VAL C 2 4.539 -4.573 -1.884 1.00 0.00 H +ATOM 254 CA VAL C 2 6.493 -5.073 -1.133 1.00 0.00 C +ATOM 255 HA VAL C 2 6.890 -5.902 -0.563 1.00 0.00 H +ATOM 256 CB VAL C 2 7.301 -5.230 -2.480 1.00 0.00 C +ATOM 257 HB VAL C 2 7.285 -6.236 -2.805 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.764 -4.277 -3.567 1.00 0.00 C +ATOM 259 HG11 VAL C 2 6.477 -3.257 -3.231 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.507 -4.177 -4.353 1.00 0.00 H +ATOM 261 HG13 VAL C 2 5.778 -4.733 -3.890 1.00 0.00 H +ATOM 262 CG2 VAL C 2 8.828 -4.969 -2.263 1.00 0.00 C +ATOM 263 HG21 VAL C 2 9.269 -5.711 -1.579 1.00 0.00 H +ATOM 264 HG22 VAL C 2 9.356 -5.008 -3.256 1.00 0.00 H +ATOM 265 HG23 VAL C 2 9.013 -3.981 -1.689 1.00 0.00 H +ATOM 266 C VAL C 2 6.778 -3.849 -0.209 1.00 0.00 C +ATOM 267 O VAL C 2 6.535 -4.063 0.974 1.00 0.00 O +ATOM 268 N VAL C 3 6.910 -2.592 -0.673 1.00 0.00 N +ATOM 269 H VAL C 3 6.885 -2.421 -1.664 1.00 0.00 H +ATOM 270 CA VAL C 3 6.915 -1.234 0.024 1.00 0.00 C +ATOM 271 HA VAL C 3 6.152 -1.361 0.727 1.00 0.00 H +ATOM 272 CB VAL C 3 8.261 -1.116 0.807 1.00 0.00 C +ATOM 273 HB VAL C 3 8.563 -2.136 1.078 1.00 0.00 H +ATOM 274 CG1 VAL C 3 9.283 -0.454 -0.162 1.00 0.00 C +ATOM 275 HG11 VAL C 3 9.199 0.600 -0.339 1.00 0.00 H +ATOM 276 HG12 VAL C 3 10.287 -0.450 0.272 1.00 0.00 H +ATOM 277 HG13 VAL C 3 9.323 -1.069 -1.099 1.00 0.00 H +ATOM 278 CG2 VAL C 3 8.165 -0.346 2.071 1.00 0.00 C +ATOM 279 HG21 VAL C 3 7.492 -0.721 2.851 1.00 0.00 H +ATOM 280 HG22 VAL C 3 9.133 -0.153 2.460 1.00 0.00 H +ATOM 281 HG23 VAL C 3 7.638 0.624 1.898 1.00 0.00 H +ATOM 282 C VAL C 3 6.663 -0.079 -0.989 1.00 0.00 C +ATOM 283 O VAL C 3 6.661 -0.353 -2.187 1.00 0.00 O +ATOM 284 N VAL C 4 6.462 1.155 -0.568 1.00 0.00 N +ATOM 285 H VAL C 4 6.373 1.213 0.441 1.00 0.00 H +ATOM 286 CA VAL C 4 6.254 2.299 -1.543 1.00 0.00 C +ATOM 287 HA VAL C 4 6.824 2.124 -2.448 1.00 0.00 H +ATOM 288 CB VAL C 4 4.833 2.457 -2.053 1.00 0.00 C +ATOM 289 HB VAL C 4 4.484 1.448 -2.170 1.00 0.00 H +ATOM 290 CG1 VAL C 4 3.811 3.266 -1.181 1.00 0.00 C +ATOM 291 HG11 VAL C 4 4.176 4.325 -1.050 1.00 0.00 H +ATOM 292 HG12 VAL C 4 2.874 3.163 -1.725 1.00 0.00 H +ATOM 293 HG13 VAL C 4 3.585 2.788 -0.214 1.00 0.00 H +ATOM 294 CG2 VAL C 4 4.805 2.925 -3.522 1.00 0.00 C +ATOM 295 HG21 VAL C 4 5.310 2.146 -4.099 1.00 0.00 H +ATOM 296 HG22 VAL C 4 3.790 3.055 -3.900 1.00 0.00 H +ATOM 297 HG23 VAL C 4 5.368 3.825 -3.658 1.00 0.00 H +ATOM 298 C VAL C 4 6.849 3.540 -0.970 1.00 0.00 C +ATOM 299 O VAL C 4 6.623 4.616 -1.522 1.00 0.00 O +ATOM 300 N VAL C 5 7.575 3.421 0.134 1.00 0.00 N +ATOM 301 H VAL C 5 7.620 2.430 0.452 1.00 0.00 H +ATOM 302 CA VAL C 5 8.228 4.437 0.981 1.00 0.00 C +ATOM 303 HA VAL C 5 8.531 5.269 0.347 1.00 0.00 H +ATOM 304 CB VAL C 5 7.272 5.004 2.038 1.00 0.00 C +ATOM 305 HB VAL C 5 6.323 4.912 1.479 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.295 4.099 3.229 1.00 0.00 C +ATOM 307 HG11 VAL C 5 8.195 4.228 3.861 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.415 4.314 3.879 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.085 3.075 2.961 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.384 6.488 2.363 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.087 7.000 1.447 1.00 0.00 H +ATOM 312 HG22 VAL C 5 6.681 6.755 3.197 1.00 0.00 H +ATOM 313 HG23 VAL C 5 8.404 6.787 2.650 1.00 0.00 H +ATOM 314 C VAL C 5 9.579 3.996 1.577 1.00 0.00 C +ATOM 315 O VAL C 5 9.607 2.776 1.929 1.00 0.00 O +ATOM 316 OXT VAL C 5 10.427 4.859 1.752 1.00 0.00 O +TER 317 VAL C 5 +ENDMDL +MODEL 4 +ATOM 1 N TRP A 1 -4.267 0.418 1.517 1.00 0.00 N +ATOM 2 H TRP A 1 -3.471 0.020 2.003 1.00 0.00 H +ATOM 3 H2 TRP A 1 -4.387 1.429 1.786 1.00 0.00 H +ATOM 4 H3 TRP A 1 -4.184 0.318 0.550 1.00 0.00 H +ATOM 5 CA TRP A 1 -5.527 -0.351 1.978 1.00 0.00 C +ATOM 6 HA TRP A 1 -5.520 -0.464 3.001 1.00 0.00 H +ATOM 7 CB TRP A 1 -6.847 0.378 1.651 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -7.079 0.269 0.591 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -7.644 0.019 2.330 1.00 0.00 H +ATOM 10 CG TRP A 1 -6.796 1.847 1.865 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -6.595 2.714 0.877 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -6.528 2.482 -0.233 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.405 3.991 1.440 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -6.158 4.790 0.920 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.426 3.930 2.822 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -6.286 4.965 3.776 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -6.048 6.012 3.474 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.211 4.549 5.122 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -6.107 5.382 5.802 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -6.537 3.226 5.499 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -6.673 2.886 6.561 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -6.765 2.268 4.488 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -6.902 1.246 4.721 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -6.714 2.597 3.145 1.00 0.00 C +ATOM 25 C TRP A 1 -5.350 -1.751 1.463 1.00 0.00 C +ATOM 26 O TRP A 1 -4.323 -2.414 1.744 1.00 0.00 O +ATOM 27 N TRP A 2 -6.318 -2.256 0.603 1.00 0.00 N +ATOM 28 H TRP A 2 -7.013 -1.570 0.304 1.00 0.00 H +ATOM 29 CA TRP A 2 -6.344 -3.644 0.109 1.00 0.00 C +ATOM 30 HA TRP A 2 -5.273 -4.036 -0.011 1.00 0.00 H +ATOM 31 CB TRP A 2 -7.064 -4.645 1.139 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -8.177 -4.376 1.286 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -6.959 -5.702 0.780 1.00 0.00 H +ATOM 34 CG TRP A 2 -6.470 -4.725 2.438 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -6.830 -3.938 3.518 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -7.663 -3.259 3.543 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -5.876 -4.133 4.454 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -5.818 -3.705 5.365 1.00 0.00 H +ATOM 39 CE2 TRP A 2 -4.918 -5.021 4.003 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 -3.715 -5.470 4.577 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 -3.429 -5.212 5.609 1.00 0.00 H +ATOM 42 CH2 TRP A 2 -2.945 -6.470 3.891 1.00 0.00 C +ATOM 43 HH2 TRP A 2 -2.096 -6.927 4.368 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 -3.461 -7.051 2.764 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 -2.953 -7.966 2.402 1.00 0.00 H +ATOM 46 CE3 TRP A 2 -4.551 -6.422 2.095 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -4.860 -6.824 1.176 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -5.281 -5.420 2.786 1.00 0.00 C +ATOM 49 C TRP A 2 -6.868 -3.927 -1.321 1.00 0.00 C +ATOM 50 O TRP A 2 -7.168 -5.063 -1.710 1.00 0.00 O +ATOM 51 N TRP A 3 -6.937 -3.100 -2.325 1.00 0.00 N +ATOM 52 H TRP A 3 -7.224 -3.667 -3.137 1.00 0.00 H +ATOM 53 CA TRP A 3 -6.708 -1.694 -2.554 1.00 0.00 C +ATOM 54 HA TRP A 3 -6.347 -1.714 -3.655 1.00 0.00 H +ATOM 55 CB TRP A 3 -7.960 -0.774 -2.569 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -8.694 -1.344 -3.171 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -8.226 -0.696 -1.520 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.682 0.554 -3.229 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -7.908 1.734 -2.627 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.217 1.804 -1.539 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.407 2.774 -3.391 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -7.307 3.706 -2.995 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.004 2.327 -4.647 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.520 3.032 -5.787 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -6.362 4.118 -5.767 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -5.947 2.318 -6.853 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.363 2.756 -7.640 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.980 0.925 -6.764 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -5.481 0.313 -7.510 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.414 0.225 -5.571 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -6.228 -0.820 -5.421 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -7.028 0.896 -4.518 1.00 0.00 C +ATOM 73 C TRP A 3 -5.455 -1.116 -1.901 1.00 0.00 C +ATOM 74 O TRP A 3 -5.501 -0.143 -1.167 1.00 0.00 O +ATOM 75 N TRP A 4 -4.378 -1.943 -2.011 1.00 0.00 N +ATOM 76 H TRP A 4 -4.275 -2.647 -2.727 1.00 0.00 H +ATOM 77 CA TRP A 4 -3.146 -1.809 -1.385 1.00 0.00 C +ATOM 78 HA TRP A 4 -3.387 -1.859 -0.339 1.00 0.00 H +ATOM 79 CB TRP A 4 -2.264 -3.036 -1.726 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -2.663 -3.511 -2.559 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -1.319 -2.667 -2.010 1.00 0.00 H +ATOM 82 CG TRP A 4 -2.023 -4.003 -0.645 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -1.716 -3.765 0.700 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -1.617 -2.854 1.180 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -1.478 -4.961 1.268 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -1.315 -5.072 2.278 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -1.460 -5.995 0.346 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -1.142 -7.382 0.439 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -0.912 -7.744 1.448 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -1.274 -8.272 -0.645 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.101 -9.310 -0.567 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -1.553 -7.714 -1.894 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -1.715 -8.365 -2.770 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -1.860 -6.345 -1.953 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -2.197 -5.934 -2.866 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -1.782 -5.457 -0.883 1.00 0.00 C +ATOM 97 C TRP A 4 -2.506 -0.434 -1.566 1.00 0.00 C +ATOM 98 O TRP A 4 -2.386 0.164 -0.515 1.00 0.00 O +ATOM 99 N TRP A 5 -2.185 0.214 -2.691 1.00 0.00 N +ATOM 100 H TRP A 5 -1.842 1.102 -2.466 1.00 0.00 H +ATOM 101 CA TRP A 5 -2.617 -0.005 -4.082 1.00 0.00 C +ATOM 102 HA TRP A 5 -3.709 0.365 -4.156 1.00 0.00 H +ATOM 103 CB TRP A 5 -1.775 0.895 -4.988 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -0.744 0.593 -4.937 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -2.118 0.638 -5.991 1.00 0.00 H +ATOM 106 CG TRP A 5 -2.008 2.370 -4.805 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.176 2.986 -4.596 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -4.064 2.354 -4.582 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -3.030 4.328 -4.402 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -3.810 5.006 -4.379 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -1.713 4.715 -4.511 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -1.036 5.964 -4.411 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -1.581 6.851 -4.275 1.00 0.00 H +ATOM 114 CH2 TRP A 5 0.323 5.987 -4.550 1.00 0.00 C +ATOM 115 HH2 TRP A 5 0.799 6.979 -4.482 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 1.039 4.796 -4.800 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 2.096 4.919 -5.030 1.00 0.00 H +ATOM 118 CE3 TRP A 5 0.365 3.555 -4.851 1.00 0.00 C +ATOM 119 HE3 TRP A 5 0.890 2.562 -5.041 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -1.059 3.476 -4.740 1.00 0.00 C +ATOM 121 C TRP A 5 -2.682 -1.473 -4.494 1.00 0.00 C +ATOM 122 O TRP A 5 -1.636 -2.086 -4.728 1.00 0.00 O +ATOM 123 OXT TRP A 5 -3.860 -1.961 -4.575 1.00 0.00 O +TER 124 TRP A 5 +ATOM 125 N TYR B 1 -0.050 4.636 -1.635 1.00 0.00 N +ATOM 126 H TYR B 1 -0.521 5.505 -1.404 1.00 0.00 H +ATOM 127 H2 TYR B 1 -0.484 4.271 -2.455 1.00 0.00 H +ATOM 128 H3 TYR B 1 0.900 4.898 -1.757 1.00 0.00 H +ATOM 129 CA TYR B 1 -0.028 3.753 -0.445 1.00 0.00 C +ATOM 130 HA TYR B 1 0.956 3.853 0.053 1.00 0.00 H +ATOM 131 CB TYR B 1 -1.253 3.997 0.485 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.289 3.177 1.143 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -1.109 4.817 1.198 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.571 4.275 -0.129 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -3.187 3.295 -1.011 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.747 2.347 -1.212 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -4.429 3.567 -1.587 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -4.908 2.799 -2.118 1.00 0.00 H +ATOM 139 CZ TYR B 1 -5.099 4.789 -1.367 1.00 0.00 C +ATOM 140 OH TYR B 1 -6.316 5.007 -1.883 1.00 0.00 O +ATOM 141 HH TYR B 1 -6.853 4.219 -1.989 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -4.518 5.730 -0.514 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -5.056 6.638 -0.400 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -3.276 5.452 0.133 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.780 6.172 0.743 1.00 0.00 H +ATOM 146 C TYR B 1 -0.014 2.327 -0.970 1.00 0.00 C +ATOM 147 O TYR B 1 -0.371 2.083 -2.082 1.00 0.00 O +ATOM 148 N TYR B 2 0.548 1.389 -0.212 1.00 0.00 N +ATOM 149 H TYR B 2 0.995 1.663 0.647 1.00 0.00 H +ATOM 150 CA TYR B 2 0.726 0.018 -0.749 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.068 -0.256 -1.463 1.00 0.00 H +ATOM 152 CB TYR B 2 2.024 0.011 -1.629 1.00 0.00 C +ATOM 153 HB2 TYR B 2 2.012 0.831 -2.257 1.00 0.00 H +ATOM 154 HB3 TYR B 2 2.797 0.214 -1.002 1.00 0.00 H +ATOM 155 CG TYR B 2 2.231 -1.231 -2.430 1.00 0.00 C +ATOM 156 CD1 TYR B 2 1.156 -1.779 -3.151 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.222 -1.297 -3.244 1.00 0.00 H +ATOM 158 CE1 TYR B 2 1.248 -3.062 -3.665 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.456 -3.608 -4.164 1.00 0.00 H +ATOM 160 CZ TYR B 2 2.462 -3.776 -3.527 1.00 0.00 C +ATOM 161 OH TYR B 2 2.369 -5.043 -3.906 1.00 0.00 O +ATOM 162 HH TYR B 2 3.172 -5.503 -4.109 1.00 0.00 H +ATOM 163 CE2 TYR B 2 3.546 -3.191 -2.905 1.00 0.00 C +ATOM 164 HE2 TYR B 2 4.513 -3.679 -3.073 1.00 0.00 H +ATOM 165 CD2 TYR B 2 3.392 -1.938 -2.332 1.00 0.00 C +ATOM 166 HD2 TYR B 2 4.338 -1.574 -1.815 1.00 0.00 H +ATOM 167 C TYR B 2 0.604 -1.111 0.283 1.00 0.00 C +ATOM 168 O TYR B 2 0.822 -2.261 -0.087 1.00 0.00 O +ATOM 169 N TYR B 3 0.222 -0.955 1.586 1.00 0.00 N +ATOM 170 H TYR B 3 0.306 -1.854 2.046 1.00 0.00 H +ATOM 171 CA TYR B 3 0.550 0.196 2.477 1.00 0.00 C +ATOM 172 HA TYR B 3 0.100 1.130 2.258 1.00 0.00 H +ATOM 173 CB TYR B 3 0.004 -0.062 3.905 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.228 0.813 4.494 1.00 0.00 H +ATOM 175 HB3 TYR B 3 0.511 -0.905 4.358 1.00 0.00 H +ATOM 176 CG TYR B 3 -1.444 -0.189 4.050 1.00 0.00 C +ATOM 177 CD1 TYR B 3 -1.907 -1.530 3.833 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -1.202 -2.310 3.548 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -3.233 -1.912 4.237 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -3.511 -2.911 4.246 1.00 0.00 H +ATOM 181 CZ TYR B 3 -4.121 -0.866 4.666 1.00 0.00 C +ATOM 182 OH TYR B 3 -5.408 -1.211 5.031 1.00 0.00 O +ATOM 183 HH TYR B 3 -5.668 -2.170 5.073 1.00 0.00 H +ATOM 184 CE2 TYR B 3 -3.655 0.492 4.684 1.00 0.00 C +ATOM 185 HE2 TYR B 3 -4.367 1.257 4.947 1.00 0.00 H +ATOM 186 CD2 TYR B 3 -2.303 0.848 4.509 1.00 0.00 C +ATOM 187 HD2 TYR B 3 -1.939 1.846 4.681 1.00 0.00 H +ATOM 188 C TYR B 3 2.103 0.443 2.423 1.00 0.00 C +ATOM 189 O TYR B 3 2.777 0.387 1.443 1.00 0.00 O +ATOM 190 N TYR B 4 2.689 0.756 3.619 1.00 0.00 N +ATOM 191 H TYR B 4 2.033 0.903 4.427 1.00 0.00 H +ATOM 192 CA TYR B 4 4.115 0.953 3.813 1.00 0.00 C +ATOM 193 HA TYR B 4 4.264 1.340 4.797 1.00 0.00 H +ATOM 194 CB TYR B 4 4.777 -0.439 3.803 1.00 0.00 C +ATOM 195 HB2 TYR B 4 5.409 -0.463 2.923 1.00 0.00 H +ATOM 196 HB3 TYR B 4 5.436 -0.457 4.616 1.00 0.00 H +ATOM 197 CG TYR B 4 3.823 -1.641 3.856 1.00 0.00 C +ATOM 198 CD1 TYR B 4 3.376 -2.279 2.678 1.00 0.00 C +ATOM 199 HD1 TYR B 4 3.741 -2.012 1.656 1.00 0.00 H +ATOM 200 CE1 TYR B 4 2.417 -3.310 2.683 1.00 0.00 C +ATOM 201 HE1 TYR B 4 2.142 -3.686 1.711 1.00 0.00 H +ATOM 202 CZ TYR B 4 1.772 -3.635 3.869 1.00 0.00 C +ATOM 203 OH TYR B 4 0.692 -4.476 3.691 1.00 0.00 O +ATOM 204 HH TYR B 4 0.468 -4.631 2.768 1.00 0.00 H +ATOM 205 CE2 TYR B 4 2.071 -2.943 5.049 1.00 0.00 C +ATOM 206 HE2 TYR B 4 1.434 -3.069 5.870 1.00 0.00 H +ATOM 207 CD2 TYR B 4 3.128 -2.004 5.012 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.296 -1.337 5.896 1.00 0.00 H +ATOM 209 C TYR B 4 4.809 1.994 2.857 1.00 0.00 C +ATOM 210 O TYR B 4 5.742 1.689 2.069 1.00 0.00 O +ATOM 211 N TYR B 5 4.215 3.218 2.696 1.00 0.00 N +ATOM 212 H TYR B 5 4.533 3.726 1.905 1.00 0.00 H +ATOM 213 CA TYR B 5 3.124 3.863 3.507 1.00 0.00 C +ATOM 214 HA TYR B 5 3.280 3.709 4.610 1.00 0.00 H +ATOM 215 CB TYR B 5 3.302 5.397 3.212 1.00 0.00 C +ATOM 216 HB2 TYR B 5 3.072 5.893 4.146 1.00 0.00 H +ATOM 217 HB3 TYR B 5 4.326 5.643 2.988 1.00 0.00 H +ATOM 218 CG TYR B 5 2.564 6.056 2.053 1.00 0.00 C +ATOM 219 CD1 TYR B 5 1.330 6.685 2.321 1.00 0.00 C +ATOM 220 HD1 TYR B 5 0.995 6.709 3.330 1.00 0.00 H +ATOM 221 CE1 TYR B 5 0.536 7.179 1.278 1.00 0.00 C +ATOM 222 HE1 TYR B 5 -0.381 7.635 1.514 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.065 7.202 -0.039 1.00 0.00 C +ATOM 224 OH TYR B 5 0.293 7.552 -1.140 1.00 0.00 O +ATOM 225 HH TYR B 5 0.722 7.257 -1.976 1.00 0.00 H +ATOM 226 CE2 TYR B 5 2.299 6.576 -0.313 1.00 0.00 C +ATOM 227 HE2 TYR B 5 2.641 6.377 -1.320 1.00 0.00 H +ATOM 228 CD2 TYR B 5 3.066 6.012 0.726 1.00 0.00 C +ATOM 229 HD2 TYR B 5 4.018 5.566 0.412 1.00 0.00 H +ATOM 230 C TYR B 5 1.649 3.420 3.206 1.00 0.00 C +ATOM 231 O TYR B 5 0.855 3.340 4.215 1.00 0.00 O +ATOM 232 OXT TYR B 5 1.303 3.210 2.011 1.00 0.00 O +TER 233 TYR B 5 +ATOM 234 N VAL C 1 1.481 -6.231 -1.285 1.00 0.00 N +ATOM 235 H VAL C 1 1.590 -5.656 -2.135 1.00 0.00 H +ATOM 236 H2 VAL C 1 0.536 -6.147 -1.018 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.539 -7.207 -1.485 1.00 0.00 H +ATOM 238 CA VAL C 1 2.385 -5.761 -0.283 1.00 0.00 C +ATOM 239 HA VAL C 1 2.251 -4.718 -0.258 1.00 0.00 H +ATOM 240 CB VAL C 1 2.243 -6.458 1.078 1.00 0.00 C +ATOM 241 HB VAL C 1 1.327 -6.095 1.579 1.00 0.00 H +ATOM 242 CG1 VAL C 1 2.154 -7.959 0.959 1.00 0.00 C +ATOM 243 HG11 VAL C 1 3.072 -8.301 0.538 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.012 -8.426 1.896 1.00 0.00 H +ATOM 245 HG13 VAL C 1 1.260 -8.241 0.310 1.00 0.00 H +ATOM 246 CG2 VAL C 1 3.500 -6.225 1.941 1.00 0.00 C +ATOM 247 HG21 VAL C 1 3.818 -5.201 2.040 1.00 0.00 H +ATOM 248 HG22 VAL C 1 3.331 -6.585 3.035 1.00 0.00 H +ATOM 249 HG23 VAL C 1 4.319 -6.799 1.485 1.00 0.00 H +ATOM 250 C VAL C 1 3.792 -5.938 -0.870 1.00 0.00 C +ATOM 251 O VAL C 1 4.159 -6.970 -1.352 1.00 0.00 O +ATOM 252 N VAL C 2 4.555 -4.854 -0.723 1.00 0.00 N +ATOM 253 H VAL C 2 4.193 -3.952 -0.396 1.00 0.00 H +ATOM 254 CA VAL C 2 5.984 -4.901 -0.305 1.00 0.00 C +ATOM 255 HA VAL C 2 5.940 -5.626 0.475 1.00 0.00 H +ATOM 256 CB VAL C 2 6.981 -5.565 -1.312 1.00 0.00 C +ATOM 257 HB VAL C 2 6.755 -6.617 -1.492 1.00 0.00 H +ATOM 258 CG1 VAL C 2 7.030 -4.847 -2.662 1.00 0.00 C +ATOM 259 HG11 VAL C 2 7.126 -3.798 -2.507 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.909 -5.168 -3.205 1.00 0.00 H +ATOM 261 HG13 VAL C 2 6.149 -5.168 -3.192 1.00 0.00 H +ATOM 262 CG2 VAL C 2 8.404 -5.673 -0.621 1.00 0.00 C +ATOM 263 HG21 VAL C 2 8.457 -5.778 0.431 1.00 0.00 H +ATOM 264 HG22 VAL C 2 9.021 -6.358 -1.202 1.00 0.00 H +ATOM 265 HG23 VAL C 2 8.938 -4.661 -0.662 1.00 0.00 H +ATOM 266 C VAL C 2 6.377 -3.521 0.326 1.00 0.00 C +ATOM 267 O VAL C 2 6.271 -3.452 1.526 1.00 0.00 O +ATOM 268 N VAL C 3 6.704 -2.456 -0.370 1.00 0.00 N +ATOM 269 H VAL C 3 6.773 -2.527 -1.405 1.00 0.00 H +ATOM 270 CA VAL C 3 6.959 -1.100 0.083 1.00 0.00 C +ATOM 271 HA VAL C 3 6.258 -0.972 0.852 1.00 0.00 H +ATOM 272 CB VAL C 3 8.491 -0.987 0.665 1.00 0.00 C +ATOM 273 HB VAL C 3 8.897 -1.986 0.894 1.00 0.00 H +ATOM 274 CG1 VAL C 3 9.396 -0.180 -0.193 1.00 0.00 C +ATOM 275 HG11 VAL C 3 9.091 0.900 -0.158 1.00 0.00 H +ATOM 276 HG12 VAL C 3 10.416 -0.319 0.121 1.00 0.00 H +ATOM 277 HG13 VAL C 3 9.398 -0.648 -1.168 1.00 0.00 H +ATOM 278 CG2 VAL C 3 8.443 -0.235 1.952 1.00 0.00 C +ATOM 279 HG21 VAL C 3 7.963 -0.843 2.647 1.00 0.00 H +ATOM 280 HG22 VAL C 3 9.432 0.083 2.341 1.00 0.00 H +ATOM 281 HG23 VAL C 3 7.844 0.638 1.858 1.00 0.00 H +ATOM 282 C VAL C 3 6.718 -0.050 -1.052 1.00 0.00 C +ATOM 283 O VAL C 3 6.906 -0.454 -2.238 1.00 0.00 O +ATOM 284 N VAL C 4 6.364 1.199 -0.623 1.00 0.00 N +ATOM 285 H VAL C 4 6.371 1.454 0.350 1.00 0.00 H +ATOM 286 CA VAL C 4 6.086 2.318 -1.554 1.00 0.00 C +ATOM 287 HA VAL C 4 6.706 2.095 -2.429 1.00 0.00 H +ATOM 288 CB VAL C 4 4.631 2.335 -2.024 1.00 0.00 C +ATOM 289 HB VAL C 4 4.428 1.292 -2.293 1.00 0.00 H +ATOM 290 CG1 VAL C 4 3.684 2.698 -0.897 1.00 0.00 C +ATOM 291 HG11 VAL C 4 3.933 3.605 -0.366 1.00 0.00 H +ATOM 292 HG12 VAL C 4 2.763 2.871 -1.390 1.00 0.00 H +ATOM 293 HG13 VAL C 4 3.678 1.902 -0.170 1.00 0.00 H +ATOM 294 CG2 VAL C 4 4.345 3.270 -3.261 1.00 0.00 C +ATOM 295 HG21 VAL C 4 5.191 3.092 -3.939 1.00 0.00 H +ATOM 296 HG22 VAL C 4 3.437 2.930 -3.712 1.00 0.00 H +ATOM 297 HG23 VAL C 4 4.248 4.301 -2.915 1.00 0.00 H +ATOM 298 C VAL C 4 6.589 3.700 -0.999 1.00 0.00 C +ATOM 299 O VAL C 4 6.312 4.753 -1.580 1.00 0.00 O +ATOM 300 N VAL C 5 7.392 3.621 0.074 1.00 0.00 N +ATOM 301 H VAL C 5 7.659 2.753 0.476 1.00 0.00 H +ATOM 302 CA VAL C 5 8.108 4.827 0.691 1.00 0.00 C +ATOM 303 HA VAL C 5 8.058 5.523 -0.179 1.00 0.00 H +ATOM 304 CB VAL C 5 7.300 5.515 1.819 1.00 0.00 C +ATOM 305 HB VAL C 5 6.216 5.463 1.604 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.418 4.863 3.206 1.00 0.00 C +ATOM 307 HG11 VAL C 5 8.496 4.789 3.418 1.00 0.00 H +ATOM 308 HG12 VAL C 5 7.150 5.571 3.931 1.00 0.00 H +ATOM 309 HG13 VAL C 5 6.816 3.901 3.217 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.566 7.056 1.794 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.253 7.447 0.855 1.00 0.00 H +ATOM 312 HG22 VAL C 5 6.915 7.520 2.598 1.00 0.00 H +ATOM 313 HG23 VAL C 5 8.627 7.301 1.966 1.00 0.00 H +ATOM 314 C VAL C 5 9.562 4.562 1.006 1.00 0.00 C +ATOM 315 O VAL C 5 9.769 3.372 1.267 1.00 0.00 O +ATOM 316 OXT VAL C 5 10.436 5.509 0.938 1.00 0.00 O +TER 317 VAL C 5 +ENDMDL +MODEL 5 +ATOM 1 N TRP A 1 -4.006 0.040 1.535 1.00 0.00 N +ATOM 2 H TRP A 1 -3.332 -0.678 1.827 1.00 0.00 H +ATOM 3 H2 TRP A 1 -3.945 0.874 2.150 1.00 0.00 H +ATOM 4 H3 TRP A 1 -3.913 0.193 0.537 1.00 0.00 H +ATOM 5 CA TRP A 1 -5.331 -0.659 1.813 1.00 0.00 C +ATOM 6 HA TRP A 1 -5.231 -0.897 2.842 1.00 0.00 H +ATOM 7 CB TRP A 1 -6.596 0.293 1.643 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -6.934 0.146 0.640 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -7.396 -0.099 2.290 1.00 0.00 H +ATOM 10 CG TRP A 1 -6.305 1.713 1.897 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -5.895 2.595 0.923 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -5.792 2.319 -0.145 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -5.386 3.735 1.538 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -4.893 4.516 1.043 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -5.705 3.734 2.884 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -5.448 4.597 4.025 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -4.907 5.486 3.842 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -5.687 4.161 5.364 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -5.534 4.839 6.179 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -6.164 2.891 5.634 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -6.201 2.564 6.645 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -6.382 2.029 4.481 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -6.785 1.030 4.545 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -6.206 2.438 3.119 1.00 0.00 C +ATOM 25 C TRP A 1 -5.393 -1.988 1.155 1.00 0.00 C +ATOM 26 O TRP A 1 -4.414 -2.691 1.362 1.00 0.00 O +ATOM 27 N TRP A 2 -6.415 -2.409 0.408 1.00 0.00 N +ATOM 28 H TRP A 2 -7.079 -1.685 0.076 1.00 0.00 H +ATOM 29 CA TRP A 2 -6.553 -3.771 -0.158 1.00 0.00 C +ATOM 30 HA TRP A 2 -5.556 -4.128 -0.373 1.00 0.00 H +ATOM 31 CB TRP A 2 -7.255 -4.672 0.900 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -8.277 -4.247 1.084 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -7.304 -5.684 0.637 1.00 0.00 H +ATOM 34 CG TRP A 2 -6.574 -4.753 2.231 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -6.918 -3.990 3.320 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -7.778 -3.296 3.287 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -5.911 -4.134 4.233 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -5.815 -3.614 5.108 1.00 0.00 H +ATOM 39 CE2 TRP A 2 -4.991 -5.089 3.905 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 -3.870 -5.548 4.492 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 -3.556 -5.156 5.408 1.00 0.00 H +ATOM 42 CH2 TRP A 2 -3.141 -6.600 3.907 1.00 0.00 C +ATOM 43 HH2 TRP A 2 -2.186 -6.883 4.367 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 -3.634 -7.184 2.719 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 -3.063 -7.994 2.308 1.00 0.00 H +ATOM 46 CE3 TRP A 2 -4.732 -6.625 2.040 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -4.937 -7.021 1.153 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -5.468 -5.563 2.612 1.00 0.00 C +ATOM 49 C TRP A 2 -7.219 -3.772 -1.560 1.00 0.00 C +ATOM 50 O TRP A 2 -8.291 -4.442 -1.587 1.00 0.00 O +ATOM 51 N TRP A 3 -6.919 -2.995 -2.604 1.00 0.00 N +ATOM 52 H TRP A 3 -7.242 -3.301 -3.483 1.00 0.00 H +ATOM 53 CA TRP A 3 -6.462 -1.615 -2.590 1.00 0.00 C +ATOM 54 HA TRP A 3 -6.271 -1.504 -3.701 1.00 0.00 H +ATOM 55 CB TRP A 3 -7.610 -0.584 -2.347 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -8.360 -0.971 -3.004 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.990 -0.769 -1.383 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.420 0.846 -2.603 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -7.645 1.864 -1.731 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.112 1.812 -0.731 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.421 3.080 -2.366 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -7.268 4.013 -1.943 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.001 2.868 -3.622 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.587 3.729 -4.618 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -6.646 4.800 -4.463 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -6.235 3.267 -5.865 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.845 3.991 -6.578 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -6.202 1.878 -6.102 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -5.788 1.438 -6.988 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.609 0.958 -5.135 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -6.543 -0.072 -5.352 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.973 1.456 -3.851 1.00 0.00 C +ATOM 73 C TRP A 3 -5.115 -1.235 -1.949 1.00 0.00 C +ATOM 74 O TRP A 3 -5.047 -0.302 -1.225 1.00 0.00 O +ATOM 75 N TRP A 4 -4.083 -2.097 -2.125 1.00 0.00 N +ATOM 76 H TRP A 4 -4.195 -2.595 -2.996 1.00 0.00 H +ATOM 77 CA TRP A 4 -2.765 -1.944 -1.477 1.00 0.00 C +ATOM 78 HA TRP A 4 -2.952 -2.018 -0.436 1.00 0.00 H +ATOM 79 CB TRP A 4 -1.705 -2.983 -1.884 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -1.736 -3.203 -2.973 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -0.737 -2.590 -1.577 1.00 0.00 H +ATOM 82 CG TRP A 4 -1.772 -4.186 -1.019 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -1.884 -4.161 0.315 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -1.945 -3.270 0.917 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -1.901 -5.449 0.813 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -2.059 -5.655 1.793 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -1.793 -6.393 -0.158 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -1.598 -7.822 -0.170 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -1.335 -8.394 0.749 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -1.614 -8.462 -1.378 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.492 -9.538 -1.381 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -1.648 -7.771 -2.612 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -1.505 -8.247 -3.505 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -1.639 -6.386 -2.560 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -1.657 -5.841 -3.489 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -1.697 -5.643 -1.351 1.00 0.00 C +ATOM 97 C TRP A 4 -2.210 -0.543 -1.685 1.00 0.00 C +ATOM 98 O TRP A 4 -1.800 -0.000 -0.670 1.00 0.00 O +ATOM 99 N TRP A 5 -2.205 0.121 -2.822 1.00 0.00 N +ATOM 100 H TRP A 5 -1.552 0.868 -2.677 1.00 0.00 H +ATOM 101 CA TRP A 5 -2.886 -0.043 -4.121 1.00 0.00 C +ATOM 102 HA TRP A 5 -3.826 0.475 -4.001 1.00 0.00 H +ATOM 103 CB TRP A 5 -1.941 0.758 -5.152 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -0.928 0.381 -4.978 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -2.317 0.475 -6.136 1.00 0.00 H +ATOM 106 CG TRP A 5 -2.017 2.297 -5.100 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.190 2.927 -4.856 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -4.098 2.414 -4.809 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.926 4.248 -4.575 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -3.750 4.918 -4.367 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -1.555 4.613 -4.668 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -0.919 5.847 -4.538 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -1.480 6.742 -4.414 1.00 0.00 H +ATOM 114 CH2 TRP A 5 0.470 5.792 -4.465 1.00 0.00 C +ATOM 115 HH2 TRP A 5 1.151 6.648 -4.367 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 1.162 4.545 -4.639 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 2.207 4.651 -4.841 1.00 0.00 H +ATOM 118 CE3 TRP A 5 0.457 3.336 -4.942 1.00 0.00 C +ATOM 119 HE3 TRP A 5 0.990 2.441 -5.259 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -0.944 3.294 -4.975 1.00 0.00 C +ATOM 121 C TRP A 5 -3.124 -1.416 -4.741 1.00 0.00 C +ATOM 122 O TRP A 5 -2.098 -2.131 -4.951 1.00 0.00 O +ATOM 123 OXT TRP A 5 -4.321 -1.777 -4.895 1.00 0.00 O +TER 124 TRP A 5 +ATOM 125 N TYR B 1 0.315 4.460 -1.515 1.00 0.00 N +ATOM 126 H TYR B 1 0.485 5.333 -1.135 1.00 0.00 H +ATOM 127 H2 TYR B 1 -0.624 4.452 -1.987 1.00 0.00 H +ATOM 128 H3 TYR B 1 1.056 4.309 -2.178 1.00 0.00 H +ATOM 129 CA TYR B 1 0.287 3.388 -0.524 1.00 0.00 C +ATOM 130 HA TYR B 1 1.135 3.518 0.031 1.00 0.00 H +ATOM 131 CB TYR B 1 -1.019 3.393 0.409 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.148 2.366 0.759 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -0.703 3.990 1.275 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.299 4.004 -0.177 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -3.082 3.370 -1.144 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.798 2.413 -1.561 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -4.181 3.901 -1.742 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -4.759 3.315 -2.453 1.00 0.00 H +ATOM 139 CZ TYR B 1 -4.596 5.194 -1.447 1.00 0.00 C +ATOM 140 OH TYR B 1 -5.737 5.622 -2.019 1.00 0.00 O +ATOM 141 HH TYR B 1 -6.155 4.866 -2.480 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -3.875 5.932 -0.486 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -4.210 6.928 -0.172 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -2.715 5.299 0.113 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.053 5.839 0.754 1.00 0.00 H +ATOM 146 C TYR B 1 0.466 2.042 -1.241 1.00 0.00 C +ATOM 147 O TYR B 1 -0.038 1.870 -2.374 1.00 0.00 O +ATOM 148 N TYR B 2 1.272 1.164 -0.691 1.00 0.00 N +ATOM 149 H TYR B 2 1.860 1.409 0.135 1.00 0.00 H +ATOM 150 CA TYR B 2 1.307 -0.238 -1.135 1.00 0.00 C +ATOM 151 HA TYR B 2 0.440 -0.249 -1.747 1.00 0.00 H +ATOM 152 CB TYR B 2 2.444 -0.535 -2.130 1.00 0.00 C +ATOM 153 HB2 TYR B 2 2.546 0.296 -2.895 1.00 0.00 H +ATOM 154 HB3 TYR B 2 3.334 -0.664 -1.503 1.00 0.00 H +ATOM 155 CG TYR B 2 2.268 -1.816 -2.913 1.00 0.00 C +ATOM 156 CD1 TYR B 2 1.042 -2.060 -3.576 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.253 -1.343 -3.622 1.00 0.00 H +ATOM 158 CE1 TYR B 2 0.809 -3.340 -4.120 1.00 0.00 C +ATOM 159 HE1 TYR B 2 -0.145 -3.545 -4.484 1.00 0.00 H +ATOM 160 CZ TYR B 2 1.885 -4.229 -4.252 1.00 0.00 C +ATOM 161 OH TYR B 2 1.687 -5.524 -4.620 1.00 0.00 O +ATOM 162 HH TYR B 2 2.408 -6.089 -4.481 1.00 0.00 H +ATOM 163 CE2 TYR B 2 3.091 -3.974 -3.673 1.00 0.00 C +ATOM 164 HE2 TYR B 2 3.916 -4.589 -3.814 1.00 0.00 H +ATOM 165 CD2 TYR B 2 3.289 -2.778 -2.962 1.00 0.00 C +ATOM 166 HD2 TYR B 2 4.274 -2.667 -2.530 1.00 0.00 H +ATOM 167 C TYR B 2 1.123 -1.283 -0.030 1.00 0.00 C +ATOM 168 O TYR B 2 1.202 -2.460 -0.233 1.00 0.00 O +ATOM 169 N TYR B 3 0.629 -1.027 1.185 1.00 0.00 N +ATOM 170 H TYR B 3 0.414 -1.864 1.742 1.00 0.00 H +ATOM 171 CA TYR B 3 0.819 0.136 2.046 1.00 0.00 C +ATOM 172 HA TYR B 3 0.279 0.951 1.585 1.00 0.00 H +ATOM 173 CB TYR B 3 0.140 -0.083 3.497 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.264 0.893 4.018 1.00 0.00 H +ATOM 175 HB3 TYR B 3 0.704 -0.809 4.006 1.00 0.00 H +ATOM 176 CG TYR B 3 -1.349 -0.321 3.699 1.00 0.00 C +ATOM 177 CD1 TYR B 3 -1.770 -1.611 3.446 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -1.061 -2.388 3.229 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -3.039 -1.949 3.988 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -3.342 -2.993 3.959 1.00 0.00 H +ATOM 181 CZ TYR B 3 -3.835 -1.001 4.651 1.00 0.00 C +ATOM 182 OH TYR B 3 -5.085 -1.404 5.072 1.00 0.00 O +ATOM 183 HH TYR B 3 -5.217 -2.218 5.472 1.00 0.00 H +ATOM 184 CE2 TYR B 3 -3.342 0.312 4.906 1.00 0.00 C +ATOM 185 HE2 TYR B 3 -3.885 1.013 5.481 1.00 0.00 H +ATOM 186 CD2 TYR B 3 -2.125 0.683 4.322 1.00 0.00 C +ATOM 187 HD2 TYR B 3 -1.753 1.691 4.434 1.00 0.00 H +ATOM 188 C TYR B 3 2.324 0.510 2.275 1.00 0.00 C +ATOM 189 O TYR B 3 3.121 0.305 1.378 1.00 0.00 O +ATOM 190 N TYR B 4 2.736 0.845 3.479 1.00 0.00 N +ATOM 191 H TYR B 4 2.019 1.053 4.110 1.00 0.00 H +ATOM 192 CA TYR B 4 4.075 1.080 4.000 1.00 0.00 C +ATOM 193 HA TYR B 4 3.866 1.486 4.972 1.00 0.00 H +ATOM 194 CB TYR B 4 4.846 -0.240 4.207 1.00 0.00 C +ATOM 195 HB2 TYR B 4 5.566 -0.298 3.382 1.00 0.00 H +ATOM 196 HB3 TYR B 4 5.364 -0.160 5.126 1.00 0.00 H +ATOM 197 CG TYR B 4 3.881 -1.442 4.203 1.00 0.00 C +ATOM 198 CD1 TYR B 4 3.750 -2.183 2.993 1.00 0.00 C +ATOM 199 HD1 TYR B 4 4.226 -1.840 2.081 1.00 0.00 H +ATOM 200 CE1 TYR B 4 2.904 -3.278 2.881 1.00 0.00 C +ATOM 201 HE1 TYR B 4 2.931 -3.824 2.034 1.00 0.00 H +ATOM 202 CZ TYR B 4 2.008 -3.543 3.928 1.00 0.00 C +ATOM 203 OH TYR B 4 0.953 -4.271 3.592 1.00 0.00 O +ATOM 204 HH TYR B 4 1.166 -5.189 3.347 1.00 0.00 H +ATOM 205 CE2 TYR B 4 2.029 -2.726 5.153 1.00 0.00 C +ATOM 206 HE2 TYR B 4 1.233 -2.871 5.869 1.00 0.00 H +ATOM 207 CD2 TYR B 4 3.043 -1.740 5.277 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.128 -1.078 6.124 1.00 0.00 H +ATOM 209 C TYR B 4 4.735 2.155 3.095 1.00 0.00 C +ATOM 210 O TYR B 4 5.687 1.878 2.399 1.00 0.00 O +ATOM 211 N TYR B 5 4.284 3.411 3.054 1.00 0.00 N +ATOM 212 H TYR B 5 4.741 3.952 2.387 1.00 0.00 H +ATOM 213 CA TYR B 5 3.131 4.027 3.686 1.00 0.00 C +ATOM 214 HA TYR B 5 3.141 3.890 4.704 1.00 0.00 H +ATOM 215 CB TYR B 5 3.224 5.567 3.585 1.00 0.00 C +ATOM 216 HB2 TYR B 5 2.668 5.968 4.422 1.00 0.00 H +ATOM 217 HB3 TYR B 5 4.244 5.929 3.704 1.00 0.00 H +ATOM 218 CG TYR B 5 2.537 6.176 2.392 1.00 0.00 C +ATOM 219 CD1 TYR B 5 1.176 6.426 2.487 1.00 0.00 C +ATOM 220 HD1 TYR B 5 0.656 6.343 3.408 1.00 0.00 H +ATOM 221 CE1 TYR B 5 0.467 6.862 1.384 1.00 0.00 C +ATOM 222 HE1 TYR B 5 -0.565 7.094 1.439 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.075 6.955 0.132 1.00 0.00 C +ATOM 224 OH TYR B 5 0.378 7.277 -1.006 1.00 0.00 O +ATOM 225 HH TYR B 5 0.887 7.243 -1.787 1.00 0.00 H +ATOM 226 CE2 TYR B 5 2.488 6.768 0.104 1.00 0.00 C +ATOM 227 HE2 TYR B 5 2.924 6.773 -0.879 1.00 0.00 H +ATOM 228 CD2 TYR B 5 3.240 6.363 1.204 1.00 0.00 C +ATOM 229 HD2 TYR B 5 4.272 6.011 1.141 1.00 0.00 H +ATOM 230 C TYR B 5 1.723 3.589 3.198 1.00 0.00 C +ATOM 231 O TYR B 5 0.731 3.624 3.944 1.00 0.00 O +ATOM 232 OXT TYR B 5 1.579 3.174 1.999 1.00 0.00 O +TER 233 TYR B 5 +ATOM 234 N VAL C 1 1.196 -5.189 -1.641 1.00 0.00 N +ATOM 235 H VAL C 1 1.525 -4.316 -2.090 1.00 0.00 H +ATOM 236 H2 VAL C 1 0.212 -5.040 -1.362 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.343 -5.954 -2.209 1.00 0.00 H +ATOM 238 CA VAL C 1 1.996 -5.426 -0.442 1.00 0.00 C +ATOM 239 HA VAL C 1 1.726 -4.660 0.281 1.00 0.00 H +ATOM 240 CB VAL C 1 1.579 -6.679 0.320 1.00 0.00 C +ATOM 241 HB VAL C 1 0.562 -6.468 0.710 1.00 0.00 H +ATOM 242 CG1 VAL C 1 1.620 -8.027 -0.463 1.00 0.00 C +ATOM 243 HG11 VAL C 1 2.640 -8.257 -0.752 1.00 0.00 H +ATOM 244 HG12 VAL C 1 1.218 -8.809 0.158 1.00 0.00 H +ATOM 245 HG13 VAL C 1 1.009 -7.944 -1.416 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.462 -6.860 1.548 1.00 0.00 C +ATOM 247 HG21 VAL C 1 2.366 -6.015 2.245 1.00 0.00 H +ATOM 248 HG22 VAL C 1 2.132 -7.781 2.017 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.499 -6.977 1.174 1.00 0.00 H +ATOM 250 C VAL C 1 3.508 -5.427 -0.804 1.00 0.00 C +ATOM 251 O VAL C 1 4.024 -6.399 -1.404 1.00 0.00 O +ATOM 252 N VAL C 2 4.185 -4.376 -0.409 1.00 0.00 N +ATOM 253 H VAL C 2 3.664 -3.599 -0.162 1.00 0.00 H +ATOM 254 CA VAL C 2 5.585 -4.476 0.124 1.00 0.00 C +ATOM 255 HA VAL C 2 5.399 -5.223 0.900 1.00 0.00 H +ATOM 256 CB VAL C 2 6.668 -4.925 -1.022 1.00 0.00 C +ATOM 257 HB VAL C 2 6.551 -6.035 -1.261 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.629 -4.140 -2.377 1.00 0.00 C +ATOM 259 HG11 VAL C 2 6.809 -3.046 -2.245 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.315 -4.619 -3.022 1.00 0.00 H +ATOM 261 HG13 VAL C 2 5.671 -4.234 -2.841 1.00 0.00 H +ATOM 262 CG2 VAL C 2 7.971 -4.841 -0.356 1.00 0.00 C +ATOM 263 HG21 VAL C 2 7.933 -5.481 0.535 1.00 0.00 H +ATOM 264 HG22 VAL C 2 8.725 -5.299 -0.948 1.00 0.00 H +ATOM 265 HG23 VAL C 2 8.286 -3.818 -0.067 1.00 0.00 H +ATOM 266 C VAL C 2 5.963 -3.173 0.851 1.00 0.00 C +ATOM 267 O VAL C 2 6.212 -3.203 2.027 1.00 0.00 O +ATOM 268 N VAL C 3 6.079 -2.065 0.078 1.00 0.00 N +ATOM 269 H VAL C 3 5.874 -2.191 -0.879 1.00 0.00 H +ATOM 270 CA VAL C 3 6.490 -0.721 0.460 1.00 0.00 C +ATOM 271 HA VAL C 3 6.022 -0.372 1.319 1.00 0.00 H +ATOM 272 CB VAL C 3 7.994 -0.726 0.667 1.00 0.00 C +ATOM 273 HB VAL C 3 8.308 -1.629 1.119 1.00 0.00 H +ATOM 274 CG1 VAL C 3 8.894 -0.665 -0.575 1.00 0.00 C +ATOM 275 HG11 VAL C 3 8.990 0.304 -0.892 1.00 0.00 H +ATOM 276 HG12 VAL C 3 9.870 -0.934 -0.342 1.00 0.00 H +ATOM 277 HG13 VAL C 3 8.672 -1.350 -1.399 1.00 0.00 H +ATOM 278 CG2 VAL C 3 8.443 0.359 1.587 1.00 0.00 C +ATOM 279 HG21 VAL C 3 7.795 0.284 2.505 1.00 0.00 H +ATOM 280 HG22 VAL C 3 9.438 0.175 1.807 1.00 0.00 H +ATOM 281 HG23 VAL C 3 8.359 1.387 1.125 1.00 0.00 H +ATOM 282 C VAL C 3 6.196 0.290 -0.686 1.00 0.00 C +ATOM 283 O VAL C 3 5.923 -0.113 -1.843 1.00 0.00 O +ATOM 284 N VAL C 4 6.231 1.579 -0.379 1.00 0.00 N +ATOM 285 H VAL C 4 6.343 1.720 0.619 1.00 0.00 H +ATOM 286 CA VAL C 4 6.144 2.662 -1.358 1.00 0.00 C +ATOM 287 HA VAL C 4 6.795 2.358 -2.213 1.00 0.00 H +ATOM 288 CB VAL C 4 4.651 2.806 -1.770 1.00 0.00 C +ATOM 289 HB VAL C 4 4.318 1.794 -2.047 1.00 0.00 H +ATOM 290 CG1 VAL C 4 3.764 3.249 -0.668 1.00 0.00 C +ATOM 291 HG11 VAL C 4 4.118 4.208 -0.194 1.00 0.00 H +ATOM 292 HG12 VAL C 4 2.801 3.510 -1.120 1.00 0.00 H +ATOM 293 HG13 VAL C 4 3.632 2.416 0.048 1.00 0.00 H +ATOM 294 CG2 VAL C 4 4.360 3.526 -3.094 1.00 0.00 C +ATOM 295 HG21 VAL C 4 5.228 3.413 -3.704 1.00 0.00 H +ATOM 296 HG22 VAL C 4 3.535 3.101 -3.567 1.00 0.00 H +ATOM 297 HG23 VAL C 4 4.063 4.578 -2.883 1.00 0.00 H +ATOM 298 C VAL C 4 6.732 4.022 -0.929 1.00 0.00 C +ATOM 299 O VAL C 4 6.342 5.108 -1.439 1.00 0.00 O +ATOM 300 N VAL C 5 7.694 3.954 0.026 1.00 0.00 N +ATOM 301 H VAL C 5 7.936 3.019 0.342 1.00 0.00 H +ATOM 302 CA VAL C 5 8.297 5.102 0.681 1.00 0.00 C +ATOM 303 HA VAL C 5 8.340 5.940 -0.035 1.00 0.00 H +ATOM 304 CB VAL C 5 7.442 5.635 1.910 1.00 0.00 C +ATOM 305 HB VAL C 5 6.441 5.674 1.615 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.592 4.711 3.112 1.00 0.00 C +ATOM 307 HG11 VAL C 5 8.606 4.844 3.445 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.908 5.016 3.837 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.517 3.701 2.797 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.827 7.062 2.269 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.889 7.754 1.420 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.091 7.521 2.974 1.00 0.00 H +ATOM 313 HG23 VAL C 5 8.807 7.021 2.649 1.00 0.00 H +ATOM 314 C VAL C 5 9.776 4.848 1.130 1.00 0.00 C +ATOM 315 O VAL C 5 10.135 3.643 1.203 1.00 0.00 O +ATOM 316 OXT VAL C 5 10.542 5.857 1.140 1.00 0.00 O +TER 317 VAL C 5 +ENDMDL +END diff --git a/amber/test/cases/protein.08/test.0.leap b/amber/test/cases/protein.08/test.0.leap new file mode 100644 index 00000000..4e7c266f --- /dev/null +++ b/amber/test/cases/protein.08/test.0.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.1.leap b/amber/test/cases/protein.08/test.1.leap new file mode 100644 index 00000000..1a23580c --- /dev/null +++ b/amber/test/cases/protein.08/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.ffAM1 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.10.leap b/amber/test/cases/protein.08/test.10.leap new file mode 100644 index 00000000..262d5e79 --- /dev/null +++ b/amber/test/cases/protein.08/test.10.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.11.leap b/amber/test/cases/protein.08/test.11.leap new file mode 100644 index 00000000..e3aff83c --- /dev/null +++ b/amber/test/cases/protein.08/test.11.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.12.leap b/amber/test/cases/protein.08/test.12.leap new file mode 100644 index 00000000..90a06a3b --- /dev/null +++ b/amber/test/cases/protein.08/test.12.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.13.leap b/amber/test/cases/protein.08/test.13.leap new file mode 100644 index 00000000..06ec1cd4 --- /dev/null +++ b/amber/test/cases/protein.08/test.13.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.14.leap b/amber/test/cases/protein.08/test.14.leap new file mode 100644 index 00000000..86d9677f --- /dev/null +++ b/amber/test/cases/protein.08/test.14.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.15.leap b/amber/test/cases/protein.08/test.15.leap new file mode 100644 index 00000000..89b76720 --- /dev/null +++ b/amber/test/cases/protein.08/test.15.leap @@ -0,0 +1,10 @@ +source leaprc.ffPM3 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.16.leap b/amber/test/cases/protein.08/test.16.leap new file mode 100644 index 00000000..8abf5a31 --- /dev/null +++ b/amber/test/cases/protein.08/test.16.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.17.leap b/amber/test/cases/protein.08/test.17.leap new file mode 100644 index 00000000..f5f39680 --- /dev/null +++ b/amber/test/cases/protein.08/test.17.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.18.leap b/amber/test/cases/protein.08/test.18.leap new file mode 100644 index 00000000..e9a145bf --- /dev/null +++ b/amber/test/cases/protein.08/test.18.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.19.leap b/amber/test/cases/protein.08/test.19.leap new file mode 100644 index 00000000..49b64fe7 --- /dev/null +++ b/amber/test/cases/protein.08/test.19.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.2.leap b/amber/test/cases/protein.08/test.2.leap new file mode 100644 index 00000000..1a62d251 --- /dev/null +++ b/amber/test/cases/protein.08/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.20.leap b/amber/test/cases/protein.08/test.20.leap new file mode 100644 index 00000000..079d5cfb --- /dev/null +++ b/amber/test/cases/protein.08/test.20.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.21.leap b/amber/test/cases/protein.08/test.21.leap new file mode 100644 index 00000000..28214954 --- /dev/null +++ b/amber/test/cases/protein.08/test.21.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.22.leap b/amber/test/cases/protein.08/test.22.leap new file mode 100644 index 00000000..652357d6 --- /dev/null +++ b/amber/test/cases/protein.08/test.22.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.3.leap b/amber/test/cases/protein.08/test.3.leap new file mode 100644 index 00000000..3070c071 --- /dev/null +++ b/amber/test/cases/protein.08/test.3.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.4.leap b/amber/test/cases/protein.08/test.4.leap new file mode 100644 index 00000000..edde76b5 --- /dev/null +++ b/amber/test/cases/protein.08/test.4.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.5.leap b/amber/test/cases/protein.08/test.5.leap new file mode 100644 index 00000000..7a9ce958 --- /dev/null +++ b/amber/test/cases/protein.08/test.5.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.6.leap b/amber/test/cases/protein.08/test.6.leap new file mode 100644 index 00000000..84e8054c --- /dev/null +++ b/amber/test/cases/protein.08/test.6.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.7.leap b/amber/test/cases/protein.08/test.7.leap new file mode 100644 index 00000000..d9dae1cd --- /dev/null +++ b/amber/test/cases/protein.08/test.7.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.8.leap b/amber/test/cases/protein.08/test.8.leap new file mode 100644 index 00000000..935d4f0d --- /dev/null +++ b/amber/test/cases/protein.08/test.8.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.9.leap b/amber/test/cases/protein.08/test.9.leap new file mode 100644 index 00000000..d53183bd --- /dev/null +++ b/amber/test/cases/protein.08/test.9.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { ACE CYS CYS CYS NME } +chain_2 = sequence { ACE CYS CYS CYS NHE } +set chain_1 tail null +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.08/test.json b/amber/test/cases/protein.08/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.08/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.08/test.pdb b/amber/test/cases/protein.08/test.pdb new file mode 100644 index 00000000..eda84c44 --- /dev/null +++ b/amber/test/cases/protein.08/test.pdb @@ -0,0 +1,482 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 H1 ACE A 1 -5.192 -4.472 0.105 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -4.308 -3.874 -0.017 1.00 0.00 C +HETATM 3 H2 ACE A 1 -4.727 -2.990 -0.598 1.00 0.00 H +HETATM 4 H3 ACE A 1 -3.493 -4.217 -0.596 1.00 0.00 H +HETATM 5 C ACE A 1 -3.679 -3.543 1.321 1.00 0.00 C +HETATM 6 O ACE A 1 -4.231 -2.784 2.048 1.00 0.00 O +ATOM 7 N CYS A 2 -2.486 -4.123 1.544 1.00 0.00 N +ATOM 8 H CYS A 2 -2.137 -4.842 0.920 1.00 0.00 H +ATOM 9 CA CYS A 2 -1.578 -3.600 2.576 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.128 -3.721 3.537 1.00 0.00 H +ATOM 11 CB CYS A 2 -0.451 -4.663 2.654 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -0.964 -5.563 2.887 1.00 0.00 H +ATOM 13 HB3 CYS A 2 0.027 -4.772 1.481 1.00 0.00 H +ATOM 14 SG CYS A 2 0.802 -4.126 3.896 1.00 0.00 S +ATOM 15 HG CYS A 2 1.518 -3.160 3.239 1.00 0.00 H +ATOM 16 C CYS A 2 -1.133 -2.120 2.389 1.00 0.00 C +ATOM 17 O CYS A 2 -0.623 -1.747 1.317 1.00 0.00 O +ATOM 18 N CYS A 3 -1.355 -1.254 3.352 1.00 0.00 N +ATOM 19 H CYS A 3 -1.724 -1.784 4.136 1.00 0.00 H +ATOM 20 CA CYS A 3 -0.950 0.180 3.402 1.00 0.00 C +ATOM 21 HA CYS A 3 -1.304 0.733 2.433 1.00 0.00 H +ATOM 22 CB CYS A 3 -1.538 0.893 4.657 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -2.384 0.417 5.044 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -0.669 0.762 5.389 1.00 0.00 H +ATOM 25 SG CYS A 3 -1.736 2.651 4.129 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.916 2.430 3.619 1.00 0.00 H +ATOM 27 C CYS A 3 0.532 0.541 3.371 1.00 0.00 C +ATOM 28 O CYS A 3 1.383 -0.302 3.808 1.00 0.00 O +ATOM 29 N CYS A 4 0.882 1.696 2.838 1.00 0.00 N +ATOM 30 H CYS A 4 0.088 2.257 2.645 1.00 0.00 H +ATOM 31 CA CYS A 4 2.301 2.243 2.635 1.00 0.00 C +ATOM 32 HA CYS A 4 2.904 2.142 3.518 1.00 0.00 H +ATOM 33 CB CYS A 4 2.879 1.407 1.475 1.00 0.00 C +ATOM 34 HB2 CYS A 4 3.011 0.471 1.889 1.00 0.00 H +ATOM 35 HB3 CYS A 4 2.285 1.358 0.498 1.00 0.00 H +ATOM 36 SG CYS A 4 4.559 1.998 0.995 1.00 0.00 S +ATOM 37 HG CYS A 4 5.147 1.682 2.129 1.00 0.00 H +ATOM 38 C CYS A 4 2.307 3.685 2.234 1.00 0.00 C +ATOM 39 O CYS A 4 3.197 4.451 2.620 1.00 0.00 O +HETATM 40 N NME A 5 1.209 4.144 1.597 1.00 0.00 N +HETATM 41 H NME A 5 0.552 3.306 1.282 1.00 0.00 H +HETATM 42 C NME A 5 0.952 5.551 1.233 1.00 0.00 C +HETATM 43 H1 NME A 5 0.103 5.463 0.541 1.00 0.00 H +HETATM 44 H2 NME A 5 0.590 6.079 2.140 1.00 0.00 H +HETATM 45 H3 NME A 5 1.833 5.799 0.662 1.00 0.00 H +TER 46 NME A 5 +HETATM 47 H1 ACE B 1 -0.802 -5.513 -3.727 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -1.427 -5.801 -2.919 1.00 0.00 C +HETATM 49 H2 ACE B 1 -1.193 -6.803 -2.649 1.00 0.00 H +HETATM 50 H3 ACE B 1 -2.379 -5.558 -3.333 1.00 0.00 H +HETATM 51 C ACE B 1 -0.855 -4.910 -1.871 1.00 0.00 C +HETATM 52 O ACE B 1 -1.065 -5.131 -0.721 1.00 0.00 O +ATOM 53 N CYS B 2 -0.368 -3.739 -2.347 1.00 0.00 N +ATOM 54 H CYS B 2 -0.557 -3.666 -3.288 1.00 0.00 H +ATOM 55 CA CYS B 2 0.098 -2.588 -1.602 1.00 0.00 C +ATOM 56 HA CYS B 2 -0.121 -2.673 -0.565 1.00 0.00 H +ATOM 57 CB CYS B 2 1.665 -2.618 -1.690 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.089 -3.451 -1.071 1.00 0.00 H +ATOM 59 HB3 CYS B 2 2.074 -2.711 -2.689 1.00 0.00 H +ATOM 60 SG CYS B 2 2.225 -1.016 -0.977 1.00 0.00 S +ATOM 61 HG CYS B 2 1.854 -1.393 0.255 1.00 0.00 H +ATOM 62 C CYS B 2 -0.582 -1.316 -2.077 1.00 0.00 C +ATOM 63 O CYS B 2 -0.540 -1.003 -3.273 1.00 0.00 O +ATOM 64 N CYS B 3 -1.170 -0.611 -1.152 1.00 0.00 N +ATOM 65 H CYS B 3 -1.113 -0.821 -0.113 1.00 0.00 H +ATOM 66 CA CYS B 3 -1.490 0.777 -1.420 1.00 0.00 C +ATOM 67 HA CYS B 3 -2.083 0.869 -2.369 1.00 0.00 H +ATOM 68 CB CYS B 3 -2.693 1.216 -0.477 1.00 0.00 C +ATOM 69 HB2 CYS B 3 -3.467 0.380 -0.412 1.00 0.00 H +ATOM 70 HB3 CYS B 3 -2.257 1.463 0.485 1.00 0.00 H +ATOM 71 SG CYS B 3 -3.451 2.761 -1.045 1.00 0.00 S +ATOM 72 HG CYS B 3 -2.364 3.456 -0.823 1.00 0.00 H +ATOM 73 C CYS B 3 -0.325 1.752 -1.265 1.00 0.00 C +ATOM 74 O CYS B 3 -0.031 2.321 -0.167 1.00 0.00 O +ATOM 75 N CYS B 4 0.471 1.916 -2.326 1.00 0.00 N +ATOM 76 H CYS B 4 0.280 1.501 -3.214 1.00 0.00 H +ATOM 77 CA CYS B 4 1.888 2.406 -2.300 1.00 0.00 C +ATOM 78 HA CYS B 4 2.295 1.814 -1.447 1.00 0.00 H +ATOM 79 CB CYS B 4 2.779 2.027 -3.390 1.00 0.00 C +ATOM 80 HB2 CYS B 4 2.539 1.009 -3.730 1.00 0.00 H +ATOM 81 HB3 CYS B 4 2.583 2.505 -4.371 1.00 0.00 H +ATOM 82 SG CYS B 4 4.520 2.112 -3.008 1.00 0.00 S +ATOM 83 HG CYS B 4 4.446 1.770 -1.732 1.00 0.00 H +ATOM 84 C CYS B 4 1.876 3.927 -2.018 1.00 0.00 C +ATOM 85 O CYS B 4 0.988 4.618 -2.488 1.00 0.00 O +HETATM 86 N NH2 B 5 2.968 4.428 -1.450 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 3.521 3.678 -1.077 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 2.975 5.423 -1.279 1.00 0.00 H +TER 89 NH2 B 5 +ENDMDL +MODEL 2 +HETATM 1 H1 ACE A 1 -3.424 -4.494 -1.218 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -4.061 -4.254 -0.332 1.00 0.00 C +HETATM 3 H2 ACE A 1 -4.523 -5.201 -0.144 1.00 0.00 H +HETATM 4 H3 ACE A 1 -4.829 -3.558 -0.780 1.00 0.00 H +HETATM 5 C ACE A 1 -3.413 -3.720 0.949 1.00 0.00 C +HETATM 6 O ACE A 1 -4.023 -2.937 1.714 1.00 0.00 O +ATOM 7 N CYS A 2 -2.175 -4.116 1.232 1.00 0.00 N +ATOM 8 H CYS A 2 -1.798 -4.636 0.474 1.00 0.00 H +ATOM 9 CA CYS A 2 -1.539 -3.663 2.430 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.184 -3.748 3.291 1.00 0.00 H +ATOM 11 CB CYS A 2 -0.275 -4.477 2.861 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -0.597 -5.490 2.963 1.00 0.00 H +ATOM 13 HB3 CYS A 2 0.496 -4.470 2.066 1.00 0.00 H +ATOM 14 SG CYS A 2 0.568 -3.671 4.313 1.00 0.00 S +ATOM 15 HG CYS A 2 0.865 -2.460 3.789 1.00 0.00 H +ATOM 16 C CYS A 2 -1.242 -2.124 2.260 1.00 0.00 C +ATOM 17 O CYS A 2 -0.712 -1.637 1.257 1.00 0.00 O +ATOM 18 N CYS A 3 -1.497 -1.420 3.304 1.00 0.00 N +ATOM 19 H CYS A 3 -1.795 -1.922 4.108 1.00 0.00 H +ATOM 20 CA CYS A 3 -1.260 0.101 3.387 1.00 0.00 C +ATOM 21 HA CYS A 3 -1.512 0.656 2.428 1.00 0.00 H +ATOM 22 CB CYS A 3 -2.251 0.609 4.495 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.212 0.517 4.093 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.136 0.043 5.431 1.00 0.00 H +ATOM 25 SG CYS A 3 -1.976 2.351 4.810 1.00 0.00 S +ATOM 26 HG CYS A 3 -3.310 2.639 5.039 1.00 0.00 H +ATOM 27 C CYS A 3 0.216 0.465 3.583 1.00 0.00 C +ATOM 28 O CYS A 3 1.036 -0.241 4.276 1.00 0.00 O +ATOM 29 N CYS A 4 0.626 1.382 2.722 1.00 0.00 N +ATOM 30 H CYS A 4 -0.011 1.941 2.116 1.00 0.00 H +ATOM 31 CA CYS A 4 2.035 1.943 2.732 1.00 0.00 C +ATOM 32 HA CYS A 4 2.427 1.850 3.703 1.00 0.00 H +ATOM 33 CB CYS A 4 2.831 0.972 1.814 1.00 0.00 C +ATOM 34 HB2 CYS A 4 3.072 0.087 2.394 1.00 0.00 H +ATOM 35 HB3 CYS A 4 2.159 0.652 0.993 1.00 0.00 H +ATOM 36 SG CYS A 4 4.367 1.690 1.088 1.00 0.00 S +ATOM 37 HG CYS A 4 5.017 1.716 2.217 1.00 0.00 H +ATOM 38 C CYS A 4 2.088 3.435 2.413 1.00 0.00 C +ATOM 39 O CYS A 4 2.814 4.128 3.088 1.00 0.00 O +HETATM 40 N NME A 5 1.260 4.032 1.531 1.00 0.00 N +HETATM 41 H NME A 5 0.619 3.389 1.029 1.00 0.00 H +HETATM 42 C NME A 5 1.269 5.451 1.217 1.00 0.00 C +HETATM 43 H1 NME A 5 0.258 5.938 1.230 1.00 0.00 H +HETATM 44 H2 NME A 5 1.979 5.973 1.920 1.00 0.00 H +HETATM 45 H3 NME A 5 1.757 5.659 0.269 1.00 0.00 H +TER 46 NME A 5 +HETATM 47 H1 ACE B 1 -2.508 -6.103 -3.139 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -1.518 -5.823 -3.399 1.00 0.00 C +HETATM 49 H2 ACE B 1 -1.647 -5.165 -4.262 1.00 0.00 H +HETATM 50 H3 ACE B 1 -0.852 -6.614 -3.525 1.00 0.00 H +HETATM 51 C ACE B 1 -0.981 -4.951 -2.289 1.00 0.00 C +HETATM 52 O ACE B 1 -1.006 -5.244 -1.137 1.00 0.00 O +ATOM 53 N CYS B 2 -0.493 -3.798 -2.725 1.00 0.00 N +ATOM 54 H CYS B 2 -0.450 -3.541 -3.672 1.00 0.00 H +ATOM 55 CA CYS B 2 -0.168 -2.672 -1.767 1.00 0.00 C +ATOM 56 HA CYS B 2 -0.707 -2.831 -0.855 1.00 0.00 H +ATOM 57 CB CYS B 2 1.376 -2.689 -1.571 1.00 0.00 C +ATOM 58 HB2 CYS B 2 1.643 -3.696 -1.195 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.829 -2.486 -2.522 1.00 0.00 H +ATOM 60 SG CYS B 2 1.913 -1.410 -0.399 1.00 0.00 S +ATOM 61 HG CYS B 2 0.867 -1.773 0.425 1.00 0.00 H +ATOM 62 C CYS B 2 -0.705 -1.321 -2.266 1.00 0.00 C +ATOM 63 O CYS B 2 -0.402 -0.957 -3.419 1.00 0.00 O +ATOM 64 N CYS B 3 -1.421 -0.607 -1.404 1.00 0.00 N +ATOM 65 H CYS B 3 -1.562 -1.021 -0.532 1.00 0.00 H +ATOM 66 CA CYS B 3 -1.661 0.831 -1.396 1.00 0.00 C +ATOM 67 HA CYS B 3 -2.155 1.078 -2.428 1.00 0.00 H +ATOM 68 CB CYS B 3 -2.796 1.089 -0.373 1.00 0.00 C +ATOM 69 HB2 CYS B 3 -3.708 0.553 -0.775 1.00 0.00 H +ATOM 70 HB3 CYS B 3 -2.529 0.530 0.536 1.00 0.00 H +ATOM 71 SG CYS B 3 -3.140 2.782 -0.069 1.00 0.00 S +ATOM 72 HG CYS B 3 -1.986 3.128 0.570 1.00 0.00 H +ATOM 73 C CYS B 3 -0.492 1.711 -1.067 1.00 0.00 C +ATOM 74 O CYS B 3 -0.245 2.102 0.089 1.00 0.00 O +ATOM 75 N CYS B 4 0.420 1.837 -2.078 1.00 0.00 N +ATOM 76 H CYS B 4 0.283 1.453 -2.930 1.00 0.00 H +ATOM 77 CA CYS B 4 1.805 2.242 -1.967 1.00 0.00 C +ATOM 78 HA CYS B 4 2.116 1.885 -0.983 1.00 0.00 H +ATOM 79 CB CYS B 4 2.506 1.438 -3.024 1.00 0.00 C +ATOM 80 HB2 CYS B 4 2.130 0.491 -3.232 1.00 0.00 H +ATOM 81 HB3 CYS B 4 2.361 1.938 -4.045 1.00 0.00 H +ATOM 82 SG CYS B 4 4.245 1.186 -2.682 1.00 0.00 S +ATOM 83 HG CYS B 4 4.122 0.130 -1.789 1.00 0.00 H +ATOM 84 C CYS B 4 2.106 3.763 -2.045 1.00 0.00 C +ATOM 85 O CYS B 4 1.455 4.543 -2.710 1.00 0.00 O +HETATM 86 N NH2 B 5 3.157 4.182 -1.353 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 3.642 3.418 -0.795 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.371 5.124 -1.438 1.00 0.00 H +TER 89 NH2 B 5 +ENDMDL +MODEL 3 +HETATM 1 H1 ACE A 1 -4.858 -4.099 -0.488 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -3.846 -3.797 -0.584 1.00 0.00 C +HETATM 3 H2 ACE A 1 -3.701 -3.057 -1.315 1.00 0.00 H +HETATM 4 H3 ACE A 1 -3.253 -4.672 -0.906 1.00 0.00 H +HETATM 5 C ACE A 1 -3.186 -3.320 0.710 1.00 0.00 C +HETATM 6 O ACE A 1 -3.603 -2.212 1.104 1.00 0.00 O +ATOM 7 N CYS A 2 -2.213 -4.058 1.195 1.00 0.00 N +ATOM 8 H CYS A 2 -2.001 -4.885 0.770 1.00 0.00 H +ATOM 9 CA CYS A 2 -1.515 -3.612 2.396 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.203 -3.673 3.264 1.00 0.00 H +ATOM 11 CB CYS A 2 -0.256 -4.469 2.731 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -0.568 -5.473 2.788 1.00 0.00 H +ATOM 13 HB3 CYS A 2 0.552 -4.258 2.115 1.00 0.00 H +ATOM 14 SG CYS A 2 0.195 -3.988 4.386 1.00 0.00 S +ATOM 15 HG CYS A 2 0.900 -2.890 4.067 1.00 0.00 H +ATOM 16 C CYS A 2 -1.081 -2.117 2.290 1.00 0.00 C +ATOM 17 O CYS A 2 -0.617 -1.640 1.272 1.00 0.00 O +ATOM 18 N CYS A 3 -1.524 -1.287 3.229 1.00 0.00 N +ATOM 19 H CYS A 3 -1.913 -1.608 4.072 1.00 0.00 H +ATOM 20 CA CYS A 3 -1.174 0.138 3.116 1.00 0.00 C +ATOM 21 HA CYS A 3 -1.512 0.449 2.159 1.00 0.00 H +ATOM 22 CB CYS A 3 -2.034 0.953 4.112 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.041 0.746 3.846 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -1.888 0.489 5.024 1.00 0.00 H +ATOM 25 SG CYS A 3 -1.666 2.767 4.277 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.877 2.998 4.886 1.00 0.00 H +ATOM 27 C CYS A 3 0.296 0.467 3.335 1.00 0.00 C +ATOM 28 O CYS A 3 0.951 -0.045 4.324 1.00 0.00 O +ATOM 29 N CYS A 4 0.905 1.319 2.571 1.00 0.00 N +ATOM 30 H CYS A 4 0.353 1.624 1.816 1.00 0.00 H +ATOM 31 CA CYS A 4 2.168 2.036 2.833 1.00 0.00 C +ATOM 32 HA CYS A 4 2.540 1.725 3.831 1.00 0.00 H +ATOM 33 CB CYS A 4 3.176 1.482 1.767 1.00 0.00 C +ATOM 34 HB2 CYS A 4 3.655 0.566 2.211 1.00 0.00 H +ATOM 35 HB3 CYS A 4 2.622 1.109 0.910 1.00 0.00 H +ATOM 36 SG CYS A 4 4.560 2.692 1.334 1.00 0.00 S +ATOM 37 HG CYS A 4 5.032 2.700 2.607 1.00 0.00 H +ATOM 38 C CYS A 4 1.984 3.587 2.828 1.00 0.00 C +ATOM 39 O CYS A 4 2.628 4.295 3.609 1.00 0.00 O +HETATM 40 N NME A 5 0.932 4.109 2.183 1.00 0.00 N +HETATM 41 H NME A 5 0.191 3.604 1.738 1.00 0.00 H +HETATM 42 C NME A 5 0.712 5.543 2.138 1.00 0.00 C +HETATM 43 H1 NME A 5 -0.201 5.719 1.457 1.00 0.00 H +HETATM 44 H2 NME A 5 0.337 5.850 3.111 1.00 0.00 H +HETATM 45 H3 NME A 5 1.564 5.985 1.754 1.00 0.00 H +TER 46 NME A 5 +HETATM 47 H1 ACE B 1 -1.654 -6.445 -4.773 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -1.116 -5.529 -4.793 1.00 0.00 C +HETATM 49 H2 ACE B 1 -1.568 -4.893 -5.442 1.00 0.00 H +HETATM 50 H3 ACE B 1 -0.165 -5.685 -5.212 1.00 0.00 H +HETATM 51 C ACE B 1 -0.849 -4.833 -3.440 1.00 0.00 C +HETATM 52 O ACE B 1 -0.801 -5.436 -2.395 1.00 0.00 O +ATOM 53 N CYS B 2 -0.563 -3.550 -3.571 1.00 0.00 N +ATOM 54 H CYS B 2 -0.705 -3.077 -4.427 1.00 0.00 H +ATOM 55 CA CYS B 2 -0.283 -2.798 -2.310 1.00 0.00 C +ATOM 56 HA CYS B 2 -0.836 -3.187 -1.432 1.00 0.00 H +ATOM 57 CB CYS B 2 1.293 -2.874 -2.089 1.00 0.00 C +ATOM 58 HB2 CYS B 2 1.617 -3.918 -2.071 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.718 -2.352 -2.916 1.00 0.00 H +ATOM 60 SG CYS B 2 1.733 -1.958 -0.608 1.00 0.00 S +ATOM 61 HG CYS B 2 0.667 -2.345 0.162 1.00 0.00 H +ATOM 62 C CYS B 2 -0.845 -1.382 -2.547 1.00 0.00 C +ATOM 63 O CYS B 2 -0.540 -0.748 -3.558 1.00 0.00 O +ATOM 64 N CYS B 3 -1.606 -0.781 -1.635 1.00 0.00 N +ATOM 65 H CYS B 3 -1.783 -1.273 -0.797 1.00 0.00 H +ATOM 66 CA CYS B 3 -1.747 0.683 -1.544 1.00 0.00 C +ATOM 67 HA CYS B 3 -1.931 1.201 -2.488 1.00 0.00 H +ATOM 68 CB CYS B 3 -2.923 1.012 -0.608 1.00 0.00 C +ATOM 69 HB2 CYS B 3 -3.865 0.442 -0.797 1.00 0.00 H +ATOM 70 HB3 CYS B 3 -2.803 0.869 0.460 1.00 0.00 H +ATOM 71 SG CYS B 3 -3.245 2.709 -0.998 1.00 0.00 S +ATOM 72 HG CYS B 3 -1.948 3.204 -1.007 1.00 0.00 H +ATOM 73 C CYS B 3 -0.390 1.384 -1.075 1.00 0.00 C +ATOM 74 O CYS B 3 -0.219 1.872 0.017 1.00 0.00 O +ATOM 75 N CYS B 4 0.541 1.376 -1.978 1.00 0.00 N +ATOM 76 H CYS B 4 0.395 0.898 -2.807 1.00 0.00 H +ATOM 77 CA CYS B 4 1.857 1.934 -1.831 1.00 0.00 C +ATOM 78 HA CYS B 4 2.322 1.530 -0.961 1.00 0.00 H +ATOM 79 CB CYS B 4 2.589 1.432 -3.083 1.00 0.00 C +ATOM 80 HB2 CYS B 4 2.323 0.396 -3.265 1.00 0.00 H +ATOM 81 HB3 CYS B 4 2.110 1.922 -3.981 1.00 0.00 H +ATOM 82 SG CYS B 4 4.333 1.820 -3.026 1.00 0.00 S +ATOM 83 HG CYS B 4 4.655 1.318 -1.783 1.00 0.00 H +ATOM 84 C CYS B 4 1.760 3.439 -1.697 1.00 0.00 C +ATOM 85 O CYS B 4 0.675 4.070 -1.953 1.00 0.00 O +HETATM 86 N NH2 B 5 2.792 4.170 -1.360 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 3.709 3.805 -1.266 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 2.666 5.140 -1.400 1.00 0.00 H +TER 89 NH2 B 5 +ENDMDL +MODEL 4 +HETATM 1 H1 ACE A 1 -3.541 -2.881 -1.365 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -3.905 -3.595 -0.708 1.00 0.00 C +HETATM 3 H2 ACE A 1 -3.670 -4.602 -0.984 1.00 0.00 H +HETATM 4 H3 ACE A 1 -5.005 -3.391 -0.637 1.00 0.00 H +HETATM 5 C ACE A 1 -3.224 -3.346 0.647 1.00 0.00 C +HETATM 6 O ACE A 1 -3.745 -2.510 1.399 1.00 0.00 O +ATOM 7 N CYS A 2 -2.097 -3.957 1.000 1.00 0.00 N +ATOM 8 H CYS A 2 -1.588 -4.508 0.289 1.00 0.00 H +ATOM 9 CA CYS A 2 -1.207 -3.446 2.151 1.00 0.00 C +ATOM 10 HA CYS A 2 -1.853 -3.534 3.073 1.00 0.00 H +ATOM 11 CB CYS A 2 0.061 -4.236 2.437 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -0.065 -5.277 2.122 1.00 0.00 H +ATOM 13 HB3 CYS A 2 0.885 -3.757 1.887 1.00 0.00 H +ATOM 14 SG CYS A 2 0.277 -4.234 4.293 1.00 0.00 S +ATOM 15 HG CYS A 2 0.985 -3.075 4.389 1.00 0.00 H +ATOM 16 C CYS A 2 -0.944 -1.939 2.014 1.00 0.00 C +ATOM 17 O CYS A 2 -0.303 -1.526 1.041 1.00 0.00 O +ATOM 18 N CYS A 3 -1.382 -1.177 2.995 1.00 0.00 N +ATOM 19 H CYS A 3 -1.959 -1.634 3.689 1.00 0.00 H +ATOM 20 CA CYS A 3 -1.219 0.208 3.075 1.00 0.00 C +ATOM 21 HA CYS A 3 -1.530 0.617 2.153 1.00 0.00 H +ATOM 22 CB CYS A 3 -2.108 0.692 4.186 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.118 0.292 4.003 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -1.755 0.238 5.108 1.00 0.00 H +ATOM 25 SG CYS A 3 -2.102 2.514 4.151 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.877 2.715 3.123 1.00 0.00 H +ATOM 27 C CYS A 3 0.328 0.548 3.196 1.00 0.00 C +ATOM 28 O CYS A 3 1.024 -0.178 3.929 1.00 0.00 O +ATOM 29 N CYS A 4 0.739 1.554 2.481 1.00 0.00 N +ATOM 30 H CYS A 4 0.188 1.796 1.678 1.00 0.00 H +ATOM 31 CA CYS A 4 2.169 1.830 2.392 1.00 0.00 C +ATOM 32 HA CYS A 4 2.611 1.718 3.353 1.00 0.00 H +ATOM 33 CB CYS A 4 2.811 0.833 1.323 1.00 0.00 C +ATOM 34 HB2 CYS A 4 2.989 -0.112 1.831 1.00 0.00 H +ATOM 35 HB3 CYS A 4 2.138 0.680 0.465 1.00 0.00 H +ATOM 36 SG CYS A 4 4.451 1.261 0.799 1.00 0.00 S +ATOM 37 HG CYS A 4 4.945 1.598 1.981 1.00 0.00 H +ATOM 38 C CYS A 4 2.452 3.310 2.065 1.00 0.00 C +ATOM 39 O CYS A 4 3.591 3.700 2.275 1.00 0.00 O +HETATM 40 N NME A 5 1.509 3.991 1.448 1.00 0.00 N +HETATM 41 H NME A 5 0.797 3.433 1.060 1.00 0.00 H +HETATM 42 C NME A 5 1.487 5.480 1.262 1.00 0.00 C +HETATM 43 H1 NME A 5 0.828 5.727 0.466 1.00 0.00 H +HETATM 44 H2 NME A 5 1.043 5.971 2.169 1.00 0.00 H +HETATM 45 H3 NME A 5 2.440 5.852 1.087 1.00 0.00 H +TER 46 NME A 5 +HETATM 47 H1 ACE B 1 -0.693 -7.241 -2.448 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.679 -6.485 -3.122 1.00 0.00 C +HETATM 49 H2 ACE B 1 -1.595 -6.523 -3.673 1.00 0.00 H +HETATM 50 H3 ACE B 1 0.200 -6.561 -3.811 1.00 0.00 H +HETATM 51 C ACE B 1 -0.563 -5.303 -2.226 1.00 0.00 C +HETATM 52 O ACE B 1 -0.720 -5.452 -0.983 1.00 0.00 O +ATOM 53 N CYS B 2 -0.187 -4.150 -2.753 1.00 0.00 N +ATOM 54 H CYS B 2 -0.043 -4.017 -3.725 1.00 0.00 H +ATOM 55 CA CYS B 2 0.194 -3.023 -1.929 1.00 0.00 C +ATOM 56 HA CYS B 2 -0.145 -3.156 -0.923 1.00 0.00 H +ATOM 57 CB CYS B 2 1.758 -2.888 -1.778 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.137 -3.770 -1.242 1.00 0.00 H +ATOM 59 HB3 CYS B 2 2.169 -2.963 -2.785 1.00 0.00 H +ATOM 60 SG CYS B 2 2.270 -1.458 -0.852 1.00 0.00 S +ATOM 61 HG CYS B 2 1.488 -1.699 0.308 1.00 0.00 H +ATOM 62 C CYS B 2 -0.444 -1.780 -2.481 1.00 0.00 C +ATOM 63 O CYS B 2 -0.266 -1.418 -3.612 1.00 0.00 O +ATOM 64 N CYS B 3 -1.027 -1.010 -1.586 1.00 0.00 N +ATOM 65 H CYS B 3 -0.952 -1.396 -0.711 1.00 0.00 H +ATOM 66 CA CYS B 3 -1.372 0.339 -1.808 1.00 0.00 C +ATOM 67 HA CYS B 3 -1.756 0.440 -2.820 1.00 0.00 H +ATOM 68 CB CYS B 3 -2.553 0.704 -0.926 1.00 0.00 C +ATOM 69 HB2 CYS B 3 -3.465 0.115 -1.278 1.00 0.00 H +ATOM 70 HB3 CYS B 3 -2.280 0.446 0.124 1.00 0.00 H +ATOM 71 SG CYS B 3 -2.983 2.504 -0.873 1.00 0.00 S +ATOM 72 HG CYS B 3 -1.795 2.887 -0.370 1.00 0.00 H +ATOM 73 C CYS B 3 -0.129 1.304 -1.484 1.00 0.00 C +ATOM 74 O CYS B 3 -0.167 2.050 -0.458 1.00 0.00 O +ATOM 75 N CYS B 4 0.878 1.333 -2.348 1.00 0.00 N +ATOM 76 H CYS B 4 0.842 0.619 -2.989 1.00 0.00 H +ATOM 77 CA CYS B 4 2.071 2.155 -2.178 1.00 0.00 C +ATOM 78 HA CYS B 4 2.522 2.042 -1.198 1.00 0.00 H +ATOM 79 CB CYS B 4 2.983 1.669 -3.246 1.00 0.00 C +ATOM 80 HB2 CYS B 4 2.828 0.581 -3.436 1.00 0.00 H +ATOM 81 HB3 CYS B 4 2.642 2.160 -4.130 1.00 0.00 H +ATOM 82 SG CYS B 4 4.785 1.802 -2.988 1.00 0.00 S +ATOM 83 HG CYS B 4 4.887 0.961 -1.920 1.00 0.00 H +ATOM 84 C CYS B 4 1.834 3.624 -2.221 1.00 0.00 C +ATOM 85 O CYS B 4 0.830 4.044 -2.808 1.00 0.00 O +HETATM 86 N NH2 B 5 2.769 4.377 -1.710 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 3.680 3.971 -1.513 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 2.770 5.402 -1.756 1.00 0.00 H +TER 89 NH2 B 5 +ENDMDL +MODEL 5 +HETATM 1 H1 ACE A 1 -3.360 -4.437 -0.902 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -3.948 -3.850 -0.239 1.00 0.00 C +HETATM 3 H2 ACE A 1 -4.581 -4.575 0.290 1.00 0.00 H +HETATM 4 H3 ACE A 1 -4.578 -3.138 -0.742 1.00 0.00 H +HETATM 5 C ACE A 1 -3.173 -3.149 0.807 1.00 0.00 C +HETATM 6 O ACE A 1 -3.583 -2.028 1.147 1.00 0.00 O +ATOM 7 N CYS A 2 -2.143 -3.772 1.282 1.00 0.00 N +ATOM 8 H CYS A 2 -1.946 -4.688 0.842 1.00 0.00 H +ATOM 9 CA CYS A 2 -1.170 -3.305 2.208 1.00 0.00 C +ATOM 10 HA CYS A 2 -1.726 -3.418 3.164 1.00 0.00 H +ATOM 11 CB CYS A 2 -0.031 -4.358 2.317 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -0.497 -5.317 2.731 1.00 0.00 H +ATOM 13 HB3 CYS A 2 0.511 -4.480 1.420 1.00 0.00 H +ATOM 14 SG CYS A 2 1.088 -3.815 3.616 1.00 0.00 S +ATOM 15 HG CYS A 2 2.117 -3.348 2.920 1.00 0.00 H +ATOM 16 C CYS A 2 -0.707 -1.786 2.004 1.00 0.00 C +ATOM 17 O CYS A 2 -0.205 -1.376 0.964 1.00 0.00 O +ATOM 18 N CYS A 3 -0.846 -1.071 3.135 1.00 0.00 N +ATOM 19 H CYS A 3 -1.428 -1.408 3.914 1.00 0.00 H +ATOM 20 CA CYS A 3 -0.598 0.389 3.024 1.00 0.00 C +ATOM 21 HA CYS A 3 -0.923 0.871 2.098 1.00 0.00 H +ATOM 22 CB CYS A 3 -1.318 1.086 4.189 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -2.225 0.638 4.367 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -0.670 1.047 5.092 1.00 0.00 H +ATOM 25 SG CYS A 3 -1.461 2.900 3.856 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.079 2.925 2.651 1.00 0.00 H +ATOM 27 C CYS A 3 0.843 0.831 2.937 1.00 0.00 C +ATOM 28 O CYS A 3 1.587 0.479 3.865 1.00 0.00 O +ATOM 29 N CYS A 4 1.292 1.584 1.947 1.00 0.00 N +ATOM 30 H CYS A 4 0.596 1.811 1.245 1.00 0.00 H +ATOM 31 CA CYS A 4 2.685 1.905 1.763 1.00 0.00 C +ATOM 32 HA CYS A 4 3.130 2.135 2.756 1.00 0.00 H +ATOM 33 CB CYS A 4 3.273 0.686 1.065 1.00 0.00 C +ATOM 34 HB2 CYS A 4 3.220 -0.182 1.645 1.00 0.00 H +ATOM 35 HB3 CYS A 4 2.703 0.421 0.142 1.00 0.00 H +ATOM 36 SG CYS A 4 4.964 0.858 0.718 1.00 0.00 S +ATOM 37 HG CYS A 4 5.027 2.182 0.835 1.00 0.00 H +ATOM 38 C CYS A 4 2.963 3.161 0.909 1.00 0.00 C +ATOM 39 O CYS A 4 4.016 3.776 0.963 1.00 0.00 O +HETATM 40 N NME A 5 2.001 3.431 -0.026 1.00 0.00 N +HETATM 41 H NME A 5 1.138 2.897 -0.056 1.00 0.00 H +HETATM 42 C NME A 5 1.874 4.644 -0.764 1.00 0.00 C +HETATM 43 H1 NME A 5 1.350 4.583 -1.710 1.00 0.00 H +HETATM 44 H2 NME A 5 1.349 5.317 -0.075 1.00 0.00 H +HETATM 45 H3 NME A 5 2.857 5.072 -0.920 1.00 0.00 H +TER 46 NME A 5 +HETATM 47 H1 ACE B 1 -1.602 -7.880 -1.771 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -1.248 -6.985 -2.367 1.00 0.00 C +HETATM 49 H2 ACE B 1 -1.949 -6.662 -3.065 1.00 0.00 H +HETATM 50 H3 ACE B 1 -0.391 -7.248 -2.918 1.00 0.00 H +HETATM 51 C ACE B 1 -0.947 -5.832 -1.461 1.00 0.00 C +HETATM 52 O ACE B 1 -1.092 -5.864 -0.284 1.00 0.00 O +ATOM 53 N CYS B 2 -0.505 -4.759 -2.129 1.00 0.00 N +ATOM 54 H CYS B 2 -0.639 -4.749 -3.123 1.00 0.00 H +ATOM 55 CA CYS B 2 0.035 -3.557 -1.520 1.00 0.00 C +ATOM 56 HA CYS B 2 -0.417 -3.494 -0.505 1.00 0.00 H +ATOM 57 CB CYS B 2 1.585 -3.713 -1.277 1.00 0.00 C +ATOM 58 HB2 CYS B 2 1.935 -4.494 -0.531 1.00 0.00 H +ATOM 59 HB3 CYS B 2 2.131 -4.029 -2.189 1.00 0.00 H +ATOM 60 SG CYS B 2 2.333 -2.167 -0.726 1.00 0.00 S +ATOM 61 HG CYS B 2 1.435 -1.738 0.131 1.00 0.00 H +ATOM 62 C CYS B 2 -0.448 -2.395 -2.359 1.00 0.00 C +ATOM 63 O CYS B 2 -0.267 -2.367 -3.544 1.00 0.00 O +ATOM 64 N CYS B 3 -1.084 -1.500 -1.632 1.00 0.00 N +ATOM 65 H CYS B 3 -1.181 -1.579 -0.647 1.00 0.00 H +ATOM 66 CA CYS B 3 -1.230 -0.148 -2.056 1.00 0.00 C +ATOM 67 HA CYS B 3 -1.462 -0.182 -3.220 1.00 0.00 H +ATOM 68 CB CYS B 3 -2.561 0.342 -1.498 1.00 0.00 C +ATOM 69 HB2 CYS B 3 -3.432 -0.152 -1.957 1.00 0.00 H +ATOM 70 HB3 CYS B 3 -2.508 0.152 -0.427 1.00 0.00 H +ATOM 71 SG CYS B 3 -2.770 2.120 -1.436 1.00 0.00 S +ATOM 72 HG CYS B 3 -1.970 2.288 -0.338 1.00 0.00 H +ATOM 73 C CYS B 3 -0.015 0.723 -1.852 1.00 0.00 C +ATOM 74 O CYS B 3 0.117 1.360 -0.828 1.00 0.00 O +ATOM 75 N CYS B 4 0.961 0.589 -2.757 1.00 0.00 N +ATOM 76 H CYS B 4 0.689 -0.069 -3.507 1.00 0.00 H +ATOM 77 CA CYS B 4 2.335 1.229 -2.773 1.00 0.00 C +ATOM 78 HA CYS B 4 2.554 1.545 -1.825 1.00 0.00 H +ATOM 79 CB CYS B 4 3.272 0.161 -3.307 1.00 0.00 C +ATOM 80 HB2 CYS B 4 3.061 -0.809 -2.922 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.187 0.056 -4.345 1.00 0.00 H +ATOM 82 SG CYS B 4 4.973 0.499 -2.785 1.00 0.00 S +ATOM 83 HG CYS B 4 5.002 -0.026 -1.514 1.00 0.00 H +ATOM 84 C CYS B 4 2.356 2.569 -3.530 1.00 0.00 C +ATOM 85 O CYS B 4 1.339 2.855 -4.145 1.00 0.00 O +HETATM 86 N NH2 B 5 3.440 3.308 -3.481 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 4.282 3.020 -2.999 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.426 4.189 -3.910 1.00 0.00 H +TER 89 NH2 B 5 +ENDMDL +CONECT 1 2 +CONECT 2 5 1 3 4 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 +CONECT 6 5 +CONECT 7 5 +CONECT 38 40 +CONECT 40 38 42 41 +CONECT 41 40 +CONECT 42 43 44 45 40 +CONECT 43 42 +CONECT 44 42 +CONECT 45 42 +CONECT 47 48 +CONECT 48 51 47 49 50 +CONECT 49 48 +CONECT 50 48 +CONECT 51 48 52 53 +CONECT 52 51 +CONECT 53 51 +CONECT 84 86 +CONECT 86 84 87 88 +CONECT 87 86 +CONECT 88 86 +END diff --git a/amber/test/cases/protein.09/test.0.leap b/amber/test/cases/protein.09/test.0.leap new file mode 100644 index 00000000..a8b5f627 --- /dev/null +++ b/amber/test/cases/protein.09/test.0.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.1.leap b/amber/test/cases/protein.09/test.1.leap new file mode 100644 index 00000000..63e0b662 --- /dev/null +++ b/amber/test/cases/protein.09/test.1.leap @@ -0,0 +1,12 @@ +source leaprc.ffAM1 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.10.leap b/amber/test/cases/protein.09/test.10.leap new file mode 100644 index 00000000..cbaf4f04 --- /dev/null +++ b/amber/test/cases/protein.09/test.10.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.11.leap b/amber/test/cases/protein.09/test.11.leap new file mode 100644 index 00000000..99ce0fa4 --- /dev/null +++ b/amber/test/cases/protein.09/test.11.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.12.leap b/amber/test/cases/protein.09/test.12.leap new file mode 100644 index 00000000..9fb976c2 --- /dev/null +++ b/amber/test/cases/protein.09/test.12.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.13.leap b/amber/test/cases/protein.09/test.13.leap new file mode 100644 index 00000000..bb8668cb --- /dev/null +++ b/amber/test/cases/protein.09/test.13.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.14.leap b/amber/test/cases/protein.09/test.14.leap new file mode 100644 index 00000000..104ca0de --- /dev/null +++ b/amber/test/cases/protein.09/test.14.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.15.leap b/amber/test/cases/protein.09/test.15.leap new file mode 100644 index 00000000..5f9ff8ce --- /dev/null +++ b/amber/test/cases/protein.09/test.15.leap @@ -0,0 +1,12 @@ +source leaprc.ffPM3 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.16.leap b/amber/test/cases/protein.09/test.16.leap new file mode 100644 index 00000000..33bf9bf6 --- /dev/null +++ b/amber/test/cases/protein.09/test.16.leap @@ -0,0 +1,12 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.17.leap b/amber/test/cases/protein.09/test.17.leap new file mode 100644 index 00000000..6f5ddd40 --- /dev/null +++ b/amber/test/cases/protein.09/test.17.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.18.leap b/amber/test/cases/protein.09/test.18.leap new file mode 100644 index 00000000..c3351802 --- /dev/null +++ b/amber/test/cases/protein.09/test.18.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.19.leap b/amber/test/cases/protein.09/test.19.leap new file mode 100644 index 00000000..fab1fcef --- /dev/null +++ b/amber/test/cases/protein.09/test.19.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.2.leap b/amber/test/cases/protein.09/test.2.leap new file mode 100644 index 00000000..1462734e --- /dev/null +++ b/amber/test/cases/protein.09/test.2.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.20.leap b/amber/test/cases/protein.09/test.20.leap new file mode 100644 index 00000000..339f49b6 --- /dev/null +++ b/amber/test/cases/protein.09/test.20.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.21.leap b/amber/test/cases/protein.09/test.21.leap new file mode 100644 index 00000000..38e81216 --- /dev/null +++ b/amber/test/cases/protein.09/test.21.leap @@ -0,0 +1,12 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.3.leap b/amber/test/cases/protein.09/test.3.leap new file mode 100644 index 00000000..42c25a77 --- /dev/null +++ b/amber/test/cases/protein.09/test.3.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.4.leap b/amber/test/cases/protein.09/test.4.leap new file mode 100644 index 00000000..7311f0c1 --- /dev/null +++ b/amber/test/cases/protein.09/test.4.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.5.leap b/amber/test/cases/protein.09/test.5.leap new file mode 100644 index 00000000..65d0c99e --- /dev/null +++ b/amber/test/cases/protein.09/test.5.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.6.leap b/amber/test/cases/protein.09/test.6.leap new file mode 100644 index 00000000..fc7893b6 --- /dev/null +++ b/amber/test/cases/protein.09/test.6.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.7.leap b/amber/test/cases/protein.09/test.7.leap new file mode 100644 index 00000000..3382db72 --- /dev/null +++ b/amber/test/cases/protein.09/test.7.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.8.leap b/amber/test/cases/protein.09/test.8.leap new file mode 100644 index 00000000..2e33f204 --- /dev/null +++ b/amber/test/cases/protein.09/test.8.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.9.leap b/amber/test/cases/protein.09/test.9.leap new file mode 100644 index 00000000..19e8fdfe --- /dev/null +++ b/amber/test/cases/protein.09/test.9.leap @@ -0,0 +1,12 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NCYX ALA CCYX } +chain_2 = sequence { NALA ALA CYX ALA CALA } +chain_3 = sequence { NALA ALA CYX ALA CALA } +test_case = sequence { chain_1 chain_2 chain_3 } +bond test_case.1.SG test_case.6.SG +bond test_case.3.SG test_case.11.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.09/test.json b/amber/test/cases/protein.09/test.json new file mode 100644 index 00000000..2fda1769 --- /dev/null +++ b/amber/test/cases/protein.09/test.json @@ -0,0 +1,178 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.09/test.pdb b/amber/test/cases/protein.09/test.pdb new file mode 100644 index 00000000..26ea6850 --- /dev/null +++ b/amber/test/cases/protein.09/test.pdb @@ -0,0 +1,726 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N CYS A 1 3.405 1.486 0.812 1.00 0.00 N +ATOM 2 H CYS A 1 2.492 1.505 0.549 1.00 0.00 H +ATOM 3 H2 CYS A 1 3.521 1.010 0.015 1.00 0.00 H +ATOM 4 H3 CYS A 1 3.639 0.668 1.395 1.00 0.00 H +ATOM 5 CA CYS A 1 3.875 2.865 1.042 1.00 0.00 C +ATOM 6 HA CYS A 1 4.396 3.430 0.127 1.00 0.00 H +ATOM 7 CB CYS A 1 4.924 2.786 1.891 1.00 0.00 C +ATOM 8 HB2 CYS A 1 5.751 1.995 1.608 1.00 0.00 H +ATOM 9 HB3 CYS A 1 5.436 3.826 1.734 1.00 0.00 H +ATOM 10 SG CYS A 1 4.923 2.274 3.692 1.00 0.00 S +ATOM 11 C CYS A 1 2.592 3.784 1.492 1.00 0.00 C +ATOM 12 O CYS A 1 2.631 4.080 2.741 1.00 0.00 O +ATOM 13 N ALA A 2 1.839 4.475 0.623 1.00 0.00 N +ATOM 14 H ALA A 2 1.009 5.387 1.221 1.00 0.00 H +ATOM 15 CA ALA A 2 2.090 4.702 -0.894 1.00 0.00 C +ATOM 16 HA ALA A 2 1.092 5.180 -1.128 1.00 0.00 H +ATOM 17 CB ALA A 2 3.293 5.406 -1.174 1.00 0.00 C +ATOM 18 HB1 ALA A 2 4.043 4.693 -1.294 1.00 0.00 H +ATOM 19 HB2 ALA A 2 3.562 5.851 -2.215 1.00 0.00 H +ATOM 20 HB3 ALA A 2 3.712 6.304 -0.553 1.00 0.00 H +ATOM 21 C ALA A 2 1.784 3.350 -1.712 1.00 0.00 C +ATOM 22 O ALA A 2 2.848 2.586 -1.903 1.00 0.00 O +ATOM 23 N CYS A 3 0.533 2.870 -1.652 1.00 0.00 N +ATOM 24 H CYS A 3 -0.272 3.390 -1.250 1.00 0.00 H +ATOM 25 CA CYS A 3 0.141 1.409 -1.692 1.00 0.00 C +ATOM 26 HA CYS A 3 0.827 0.608 -1.733 1.00 0.00 H +ATOM 27 CB CYS A 3 -0.968 1.111 -2.847 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.553 1.354 -3.885 1.00 0.00 H +ATOM 29 HB3 CYS A 3 -1.925 1.622 -2.674 1.00 0.00 H +ATOM 30 SG CYS A 3 -1.400 -0.642 -3.234 1.00 0.00 S +ATOM 31 C CYS A 3 -0.101 1.129 -0.235 1.00 0.00 C +ATOM 32 O CYS A 3 -1.251 0.615 0.003 1.00 0.00 O +ATOM 33 OXT CYS A 3 0.746 1.335 0.600 1.00 0.00 O +TER 34 CYS A 3 +ATOM 35 N ALA B 1 -3.685 0.045 -0.871 1.00 0.00 N +ATOM 36 H ALA B 1 -4.503 0.293 -0.382 1.00 0.00 H +ATOM 37 H2 ALA B 1 -4.311 -0.269 -1.562 1.00 0.00 H +ATOM 38 H3 ALA B 1 -2.748 0.400 -0.977 1.00 0.00 H +ATOM 39 CA ALA B 1 -3.670 -0.509 0.617 1.00 0.00 C +ATOM 40 HA ALA B 1 -3.128 0.198 1.236 1.00 0.00 H +ATOM 41 CB ALA B 1 -5.333 -0.737 1.004 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -5.701 0.121 0.418 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -5.476 -0.686 2.227 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -5.655 -1.694 0.661 1.00 0.00 H +ATOM 45 C ALA B 1 -2.944 -1.803 0.821 1.00 0.00 C +ATOM 46 O ALA B 1 -2.968 -2.699 -0.082 1.00 0.00 O +ATOM 47 N ALA B 2 -2.193 -1.851 1.894 1.00 0.00 N +ATOM 48 H ALA B 2 -1.753 -2.751 1.806 1.00 0.00 H +ATOM 49 CA ALA B 2 -1.722 -0.935 2.755 1.00 0.00 C +ATOM 50 HA ALA B 2 -1.629 0.059 2.444 1.00 0.00 H +ATOM 51 CB ALA B 2 -2.734 -0.906 3.973 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -2.358 -0.215 4.716 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -3.520 -0.393 3.657 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -2.991 -1.872 4.276 1.00 0.00 H +ATOM 55 C ALA B 2 -0.388 -1.419 3.326 1.00 0.00 C +ATOM 56 O ALA B 2 -0.043 -2.533 3.388 1.00 0.00 O +ATOM 57 N CYS B 3 0.642 -0.600 3.850 1.00 0.00 N +ATOM 58 H CYS B 3 1.263 -1.304 4.189 1.00 0.00 H +ATOM 59 CA CYS B 3 0.893 0.765 3.659 1.00 0.00 C +ATOM 60 HA CYS B 3 1.230 0.850 2.746 1.00 0.00 H +ATOM 61 CB CYS B 3 2.189 1.252 4.381 1.00 0.00 C +ATOM 62 HB2 CYS B 3 2.027 0.991 5.390 1.00 0.00 H +ATOM 63 HB3 CYS B 3 2.432 2.362 4.172 1.00 0.00 H +ATOM 64 SG CYS B 3 3.700 0.675 3.799 1.00 0.00 S +ATOM 65 C CYS B 3 -0.253 1.797 3.965 1.00 0.00 C +ATOM 66 O CYS B 3 -0.828 1.719 5.075 1.00 0.00 O +ATOM 67 N ALA B 4 -0.579 2.573 3.006 1.00 0.00 N +ATOM 68 H ALA B 4 -0.080 2.364 2.184 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.474 3.737 3.080 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.288 3.470 3.571 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.755 4.874 3.692 1.00 0.00 C +ATOM 72 HB1 ALA B 4 0.069 5.045 3.194 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -1.468 5.821 3.890 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.788 4.731 4.848 1.00 0.00 H +ATOM 75 C ALA B 4 -1.939 4.336 1.682 1.00 0.00 C +ATOM 76 O ALA B 4 -1.242 4.110 0.693 1.00 0.00 O +ATOM 77 N ALA B 5 -3.045 4.657 1.732 1.00 0.00 N +ATOM 78 H ALA B 5 -3.738 4.915 2.556 1.00 0.00 H +ATOM 79 CA ALA B 5 -4.122 4.620 0.600 1.00 0.00 C +ATOM 80 HA ALA B 5 -4.916 5.028 1.116 1.00 0.00 H +ATOM 81 CB ALA B 5 -3.541 5.520 -0.577 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -2.689 5.363 -1.090 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -4.358 5.361 -1.229 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.833 6.612 -0.266 1.00 0.00 H +ATOM 85 C ALA B 5 -4.272 3.073 0.202 1.00 0.00 C +ATOM 86 O ALA B 5 -4.588 2.335 1.083 1.00 0.00 O +ATOM 87 OXT ALA B 5 -4.106 2.893 -0.981 1.00 0.00 O +TER 88 ALA B 5 +ATOM 89 N ALA C 1 -0.376 -5.657 -3.561 1.00 0.00 N +ATOM 90 H ALA C 1 0.581 -5.236 -3.372 1.00 0.00 H +ATOM 91 H2 ALA C 1 -0.498 -5.216 -4.399 1.00 0.00 H +ATOM 92 H3 ALA C 1 -0.377 -6.612 -4.001 1.00 0.00 H +ATOM 93 CA ALA C 1 -1.303 -5.306 -2.519 1.00 0.00 C +ATOM 94 HA ALA C 1 -1.280 -4.360 -2.112 1.00 0.00 H +ATOM 95 CB ALA C 1 -2.769 -5.586 -2.637 1.00 0.00 C +ATOM 96 HB1 ALA C 1 -3.214 -6.607 -2.719 1.00 0.00 H +ATOM 97 HB2 ALA C 1 -3.327 -5.215 -1.753 1.00 0.00 H +ATOM 98 HB3 ALA C 1 -3.216 -5.218 -3.562 1.00 0.00 H +ATOM 99 C ALA C 1 -0.822 -6.051 -1.143 1.00 0.00 C +ATOM 100 O ALA C 1 -0.226 -7.056 -1.293 1.00 0.00 O +ATOM 101 N ALA C 2 -1.185 -5.524 0.052 1.00 0.00 N +ATOM 102 H ALA C 2 -1.510 -4.605 0.070 1.00 0.00 H +ATOM 103 CA ALA C 2 -0.502 -5.811 1.322 1.00 0.00 C +ATOM 104 HA ALA C 2 -0.286 -6.832 1.470 1.00 0.00 H +ATOM 105 CB ALA C 2 -1.221 -5.297 2.501 1.00 0.00 C +ATOM 106 HB1 ALA C 2 -1.767 -6.284 2.672 1.00 0.00 H +ATOM 107 HB2 ALA C 2 -0.873 -5.576 3.489 1.00 0.00 H +ATOM 108 HB3 ALA C 2 -2.097 -4.780 2.277 1.00 0.00 H +ATOM 109 C ALA C 2 0.853 -5.025 1.099 1.00 0.00 C +ATOM 110 O ALA C 2 1.818 -5.656 0.833 1.00 0.00 O +ATOM 111 N CYS C 3 0.904 -3.697 0.962 1.00 0.00 N +ATOM 112 H CYS C 3 0.317 -3.269 1.415 1.00 0.00 H +ATOM 113 CA CYS C 3 1.290 -3.036 -0.329 1.00 0.00 C +ATOM 114 HA CYS C 3 1.440 -3.768 -1.147 1.00 0.00 H +ATOM 115 CB CYS C 3 0.049 -2.286 -0.935 1.00 0.00 C +ATOM 116 HB2 CYS C 3 -0.710 -2.834 -0.790 1.00 0.00 H +ATOM 117 HB3 CYS C 3 -0.352 -1.521 -0.364 1.00 0.00 H +ATOM 118 SG CYS C 3 0.373 -1.652 -2.581 1.00 0.00 S +ATOM 119 C CYS C 3 2.465 -2.013 -0.261 1.00 0.00 C +ATOM 120 O CYS C 3 2.563 -1.027 0.525 1.00 0.00 O +ATOM 121 N ALA C 4 3.338 -2.039 -1.335 1.00 0.00 N +ATOM 122 H ALA C 4 3.146 -2.868 -1.998 1.00 0.00 H +ATOM 123 CA ALA C 4 4.043 -0.905 -2.062 1.00 0.00 C +ATOM 124 HA ALA C 4 3.506 -0.072 -1.599 1.00 0.00 H +ATOM 125 CB ALA C 4 5.458 -0.791 -1.632 1.00 0.00 C +ATOM 126 HB1 ALA C 4 6.021 -1.736 -2.094 1.00 0.00 H +ATOM 127 HB2 ALA C 4 5.967 -0.081 -2.130 1.00 0.00 H +ATOM 128 HB3 ALA C 4 5.827 -0.815 -0.402 1.00 0.00 H +ATOM 129 C ALA C 4 3.841 -0.928 -3.579 1.00 0.00 C +ATOM 130 O ALA C 4 3.714 0.019 -4.211 1.00 0.00 O +ATOM 131 N ALA C 5 3.487 -2.204 -4.105 1.00 0.00 N +ATOM 132 H ALA C 5 3.491 -3.006 -3.431 1.00 0.00 H +ATOM 133 CA ALA C 5 2.507 -2.537 -5.176 1.00 0.00 C +ATOM 134 HA ALA C 5 1.855 -1.595 -5.404 1.00 0.00 H +ATOM 135 CB ALA C 5 3.108 -2.752 -6.517 1.00 0.00 C +ATOM 136 HB1 ALA C 5 2.362 -3.038 -7.186 1.00 0.00 H +ATOM 137 HB2 ALA C 5 3.850 -2.109 -7.008 1.00 0.00 H +ATOM 138 HB3 ALA C 5 3.687 -3.625 -6.409 1.00 0.00 H +ATOM 139 C ALA C 5 1.547 -3.598 -4.740 1.00 0.00 C +ATOM 140 O ALA C 5 0.516 -3.996 -5.405 1.00 0.00 O +ATOM 141 OXT ALA C 5 1.849 -4.207 -3.681 1.00 0.00 O +TER 142 ALA C 5 +ENDMDL +MODEL 2 +ATOM 1 N CYS A 1 3.238 1.177 0.614 1.00 0.00 N +ATOM 2 H CYS A 1 4.044 0.634 0.904 1.00 0.00 H +ATOM 3 H2 CYS A 1 2.477 1.162 1.276 1.00 0.00 H +ATOM 4 H3 CYS A 1 2.785 0.989 -0.268 1.00 0.00 H +ATOM 5 CA CYS A 1 3.789 2.630 0.547 1.00 0.00 C +ATOM 6 HA CYS A 1 3.967 2.981 -0.453 1.00 0.00 H +ATOM 7 CB CYS A 1 5.034 2.686 1.460 1.00 0.00 C +ATOM 8 HB2 CYS A 1 5.669 2.060 0.954 1.00 0.00 H +ATOM 9 HB3 CYS A 1 5.606 3.583 1.058 1.00 0.00 H +ATOM 10 SG CYS A 1 5.104 2.300 3.209 1.00 0.00 S +ATOM 11 C CYS A 1 2.677 3.613 1.079 1.00 0.00 C +ATOM 12 O CYS A 1 2.660 3.881 2.175 1.00 0.00 O +ATOM 13 N ALA A 2 1.912 4.311 0.242 1.00 0.00 N +ATOM 14 H ALA A 2 1.205 4.602 0.715 1.00 0.00 H +ATOM 15 CA ALA A 2 1.800 4.219 -1.220 1.00 0.00 C +ATOM 16 HA ALA A 2 0.877 4.751 -1.592 1.00 0.00 H +ATOM 17 CB ALA A 2 2.899 5.033 -1.928 1.00 0.00 C +ATOM 18 HB1 ALA A 2 3.979 4.789 -1.944 1.00 0.00 H +ATOM 19 HB2 ALA A 2 2.623 5.215 -2.928 1.00 0.00 H +ATOM 20 HB3 ALA A 2 2.966 5.968 -1.482 1.00 0.00 H +ATOM 21 C ALA A 2 1.606 2.814 -1.725 1.00 0.00 C +ATOM 22 O ALA A 2 2.535 2.058 -1.792 1.00 0.00 O +ATOM 23 N CYS A 3 0.350 2.431 -1.815 1.00 0.00 N +ATOM 24 H CYS A 3 -0.340 3.131 -1.539 1.00 0.00 H +ATOM 25 CA CYS A 3 -0.059 1.105 -1.515 1.00 0.00 C +ATOM 26 HA CYS A 3 0.818 0.516 -1.694 1.00 0.00 H +ATOM 27 CB CYS A 3 -1.071 0.625 -2.549 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.713 1.007 -3.515 1.00 0.00 H +ATOM 29 HB3 CYS A 3 -1.993 1.041 -2.200 1.00 0.00 H +ATOM 30 SG CYS A 3 -1.691 -1.114 -2.487 1.00 0.00 S +ATOM 31 C CYS A 3 -0.333 0.981 -0.019 1.00 0.00 C +ATOM 32 O CYS A 3 -1.322 0.283 0.366 1.00 0.00 O +ATOM 33 OXT CYS A 3 0.412 1.564 0.771 1.00 0.00 O +TER 34 CYS A 3 +ATOM 35 N ALA B 1 -3.843 0.043 -0.133 1.00 0.00 N +ATOM 36 H ALA B 1 -4.805 -0.181 -0.692 1.00 0.00 H +ATOM 37 H2 ALA B 1 -2.979 0.040 -0.562 1.00 0.00 H +ATOM 38 H3 ALA B 1 -3.974 1.040 -0.109 1.00 0.00 H +ATOM 39 CA ALA B 1 -3.816 -0.595 1.230 1.00 0.00 C +ATOM 40 HA ALA B 1 -3.476 -0.001 2.001 1.00 0.00 H +ATOM 41 CB ALA B 1 -5.255 -0.866 1.657 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -5.660 0.153 1.683 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -5.444 -1.214 2.600 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -5.751 -1.305 0.703 1.00 0.00 H +ATOM 45 C ALA B 1 -2.947 -1.841 1.328 1.00 0.00 C +ATOM 46 O ALA B 1 -3.072 -2.731 0.563 1.00 0.00 O +ATOM 47 N ALA B 2 -1.920 -1.898 2.140 1.00 0.00 N +ATOM 48 H ALA B 2 -1.478 -2.815 2.103 1.00 0.00 H +ATOM 49 CA ALA B 2 -1.419 -1.047 3.276 1.00 0.00 C +ATOM 50 HA ALA B 2 -1.523 0.022 2.991 1.00 0.00 H +ATOM 51 CB ALA B 2 -2.279 -1.308 4.500 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -1.813 -0.786 5.330 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -3.341 -0.996 4.370 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -2.266 -2.339 4.711 1.00 0.00 H +ATOM 55 C ALA B 2 0.071 -1.221 3.583 1.00 0.00 C +ATOM 56 O ALA B 2 0.441 -2.372 3.429 1.00 0.00 O +ATOM 57 N CYS B 3 0.858 -0.399 4.121 1.00 0.00 N +ATOM 58 H CYS B 3 1.821 -0.749 4.474 1.00 0.00 H +ATOM 59 CA CYS B 3 1.079 0.980 3.673 1.00 0.00 C +ATOM 60 HA CYS B 3 1.295 0.859 2.637 1.00 0.00 H +ATOM 61 CB CYS B 3 2.350 1.529 4.377 1.00 0.00 C +ATOM 62 HB2 CYS B 3 2.339 1.483 5.448 1.00 0.00 H +ATOM 63 HB3 CYS B 3 2.450 2.624 4.198 1.00 0.00 H +ATOM 64 SG CYS B 3 3.852 0.763 3.641 1.00 0.00 S +ATOM 65 C CYS B 3 -0.129 2.001 3.900 1.00 0.00 C +ATOM 66 O CYS B 3 -0.514 2.219 4.989 1.00 0.00 O +ATOM 67 N ALA B 4 -0.402 2.877 2.923 1.00 0.00 N +ATOM 68 H ALA B 4 0.039 2.602 2.000 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.395 3.798 2.947 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.222 3.431 3.536 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.903 5.161 3.549 1.00 0.00 C +ATOM 72 HB1 ALA B 4 0.114 5.190 3.059 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -1.513 5.917 3.223 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.839 5.071 4.620 1.00 0.00 H +ATOM 75 C ALA B 4 -1.951 4.059 1.558 1.00 0.00 C +ATOM 76 O ALA B 4 -1.286 3.806 0.566 1.00 0.00 O +ATOM 77 N ALA B 5 -3.134 4.665 1.479 1.00 0.00 N +ATOM 78 H ALA B 5 -3.676 4.748 2.240 1.00 0.00 H +ATOM 79 CA ALA B 5 -3.944 4.588 0.221 1.00 0.00 C +ATOM 80 HA ALA B 5 -4.804 5.131 0.628 1.00 0.00 H +ATOM 81 CB ALA B 5 -3.380 5.527 -0.810 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -2.408 5.225 -1.097 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -4.034 5.482 -1.693 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.293 6.458 -0.385 1.00 0.00 H +ATOM 85 C ALA B 5 -4.334 3.140 -0.194 1.00 0.00 C +ATOM 86 O ALA B 5 -5.037 2.402 0.444 1.00 0.00 O +ATOM 87 OXT ALA B 5 -3.839 2.580 -1.248 1.00 0.00 O +TER 88 ALA B 5 +ATOM 89 N ALA C 1 -0.101 -6.317 -3.327 1.00 0.00 N +ATOM 90 H ALA C 1 0.722 -6.813 -2.979 1.00 0.00 H +ATOM 91 H2 ALA C 1 0.292 -5.829 -4.097 1.00 0.00 H +ATOM 92 H3 ALA C 1 -0.694 -7.096 -3.517 1.00 0.00 H +ATOM 93 CA ALA C 1 -0.648 -5.488 -2.233 1.00 0.00 C +ATOM 94 HA ALA C 1 0.090 -4.717 -2.082 1.00 0.00 H +ATOM 95 CB ALA C 1 -2.015 -4.846 -2.554 1.00 0.00 C +ATOM 96 HB1 ALA C 1 -2.809 -5.535 -2.614 1.00 0.00 H +ATOM 97 HB2 ALA C 1 -2.308 -4.121 -1.875 1.00 0.00 H +ATOM 98 HB3 ALA C 1 -1.997 -4.320 -3.554 1.00 0.00 H +ATOM 99 C ALA C 1 -0.767 -6.281 -0.894 1.00 0.00 C +ATOM 100 O ALA C 1 -0.636 -7.466 -0.991 1.00 0.00 O +ATOM 101 N ALA C 2 -0.965 -5.624 0.275 1.00 0.00 N +ATOM 102 H ALA C 2 -1.393 -4.683 0.272 1.00 0.00 H +ATOM 103 CA ALA C 2 -0.054 -5.948 1.369 1.00 0.00 C +ATOM 104 HA ALA C 2 0.129 -7.035 1.347 1.00 0.00 H +ATOM 105 CB ALA C 2 -0.757 -5.623 2.617 1.00 0.00 C +ATOM 106 HB1 ALA C 2 -1.517 -6.386 2.734 1.00 0.00 H +ATOM 107 HB2 ALA C 2 0.022 -5.681 3.415 1.00 0.00 H +ATOM 108 HB3 ALA C 2 -1.323 -4.691 2.641 1.00 0.00 H +ATOM 109 C ALA C 2 1.281 -5.241 1.172 1.00 0.00 C +ATOM 110 O ALA C 2 2.205 -5.953 0.759 1.00 0.00 O +ATOM 111 N CYS C 3 1.133 -3.920 1.128 1.00 0.00 N +ATOM 112 H CYS C 3 0.405 -3.460 1.698 1.00 0.00 H +ATOM 113 CA CYS C 3 1.414 -3.350 -0.153 1.00 0.00 C +ATOM 114 HA CYS C 3 1.431 -4.090 -0.917 1.00 0.00 H +ATOM 115 CB CYS C 3 0.198 -2.526 -0.636 1.00 0.00 C +ATOM 116 HB2 CYS C 3 -0.636 -3.156 -0.425 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.089 -1.676 0.001 1.00 0.00 H +ATOM 118 SG CYS C 3 0.118 -2.069 -2.307 1.00 0.00 S +ATOM 119 C CYS C 3 2.676 -2.492 -0.249 1.00 0.00 C +ATOM 120 O CYS C 3 2.882 -1.600 0.595 1.00 0.00 O +ATOM 121 N ALA C 4 3.424 -2.774 -1.358 1.00 0.00 N +ATOM 122 H ALA C 4 2.986 -3.515 -1.927 1.00 0.00 H +ATOM 123 CA ALA C 4 4.078 -1.679 -2.073 1.00 0.00 C +ATOM 124 HA ALA C 4 3.839 -0.694 -1.626 1.00 0.00 H +ATOM 125 CB ALA C 4 5.620 -1.888 -1.827 1.00 0.00 C +ATOM 126 HB1 ALA C 4 6.152 -2.710 -2.250 1.00 0.00 H +ATOM 127 HB2 ALA C 4 6.127 -0.875 -1.770 1.00 0.00 H +ATOM 128 HB3 ALA C 4 5.675 -2.220 -0.747 1.00 0.00 H +ATOM 129 C ALA C 4 3.823 -1.506 -3.504 1.00 0.00 C +ATOM 130 O ALA C 4 3.546 -0.366 -3.993 1.00 0.00 O +ATOM 131 N ALA C 5 3.610 -2.688 -4.189 1.00 0.00 N +ATOM 132 H ALA C 5 3.712 -3.529 -3.694 1.00 0.00 H +ATOM 133 CA ALA C 5 2.339 -2.765 -4.952 1.00 0.00 C +ATOM 134 HA ALA C 5 1.661 -1.930 -4.733 1.00 0.00 H +ATOM 135 CB ALA C 5 2.897 -2.855 -6.365 1.00 0.00 C +ATOM 136 HB1 ALA C 5 2.106 -2.957 -7.110 1.00 0.00 H +ATOM 137 HB2 ALA C 5 3.280 -1.884 -6.549 1.00 0.00 H +ATOM 138 HB3 ALA C 5 3.513 -3.730 -6.539 1.00 0.00 H +ATOM 139 C ALA C 5 1.478 -4.032 -4.553 1.00 0.00 C +ATOM 140 O ALA C 5 0.535 -4.350 -5.240 1.00 0.00 O +ATOM 141 OXT ALA C 5 1.882 -4.691 -3.544 1.00 0.00 O +TER 142 ALA C 5 +ENDMDL +MODEL 3 +ATOM 1 N CYS A 1 2.858 0.814 0.165 1.00 0.00 N +ATOM 2 H CYS A 1 2.487 0.484 1.029 1.00 0.00 H +ATOM 3 H2 CYS A 1 2.010 0.849 -0.369 1.00 0.00 H +ATOM 4 H3 CYS A 1 3.433 0.116 -0.300 1.00 0.00 H +ATOM 5 CA CYS A 1 3.337 2.193 0.348 1.00 0.00 C +ATOM 6 HA CYS A 1 3.690 2.540 -0.601 1.00 0.00 H +ATOM 7 CB CYS A 1 4.616 2.237 1.099 1.00 0.00 C +ATOM 8 HB2 CYS A 1 5.362 1.663 0.524 1.00 0.00 H +ATOM 9 HB3 CYS A 1 4.910 3.385 0.969 1.00 0.00 H +ATOM 10 SG CYS A 1 4.740 2.036 2.898 1.00 0.00 S +ATOM 11 C CYS A 1 2.254 3.175 0.910 1.00 0.00 C +ATOM 12 O CYS A 1 2.172 3.259 2.114 1.00 0.00 O +ATOM 13 N ALA A 2 1.661 4.133 0.098 1.00 0.00 N +ATOM 14 H ALA A 2 0.984 4.625 0.634 1.00 0.00 H +ATOM 15 CA ALA A 2 1.544 4.242 -1.385 1.00 0.00 C +ATOM 16 HA ALA A 2 0.641 4.823 -1.697 1.00 0.00 H +ATOM 17 CB ALA A 2 2.730 4.905 -1.931 1.00 0.00 C +ATOM 18 HB1 ALA A 2 3.633 4.468 -1.431 1.00 0.00 H +ATOM 19 HB2 ALA A 2 2.818 4.619 -2.952 1.00 0.00 H +ATOM 20 HB3 ALA A 2 2.602 6.027 -1.785 1.00 0.00 H +ATOM 21 C ALA A 2 1.235 2.832 -1.934 1.00 0.00 C +ATOM 22 O ALA A 2 2.240 2.139 -2.275 1.00 0.00 O +ATOM 23 N CYS A 3 -0.004 2.366 -1.922 1.00 0.00 N +ATOM 24 H CYS A 3 -0.794 2.941 -1.640 1.00 0.00 H +ATOM 25 CA CYS A 3 -0.198 0.906 -1.738 1.00 0.00 C +ATOM 26 HA CYS A 3 0.716 0.391 -1.964 1.00 0.00 H +ATOM 27 CB CYS A 3 -1.249 0.489 -2.698 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -1.012 0.893 -3.705 1.00 0.00 H +ATOM 29 HB3 CYS A 3 -2.256 0.934 -2.423 1.00 0.00 H +ATOM 30 SG CYS A 3 -1.726 -1.267 -2.810 1.00 0.00 S +ATOM 31 C CYS A 3 -0.511 0.727 -0.186 1.00 0.00 C +ATOM 32 O CYS A 3 -1.336 -0.147 0.201 1.00 0.00 O +ATOM 33 OXT CYS A 3 0.416 1.151 0.537 1.00 0.00 O +TER 34 CYS A 3 +ATOM 35 N ALA B 1 -3.975 -0.111 -0.168 1.00 0.00 N +ATOM 36 H ALA B 1 -4.172 -0.896 -0.815 1.00 0.00 H +ATOM 37 H2 ALA B 1 -3.032 0.103 -0.408 1.00 0.00 H +ATOM 38 H3 ALA B 1 -4.617 0.689 -0.276 1.00 0.00 H +ATOM 39 CA ALA B 1 -3.946 -0.495 1.304 1.00 0.00 C +ATOM 40 HA ALA B 1 -3.544 0.317 1.736 1.00 0.00 H +ATOM 41 CB ALA B 1 -5.393 -0.683 1.871 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -5.687 0.259 2.089 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -5.328 -1.210 2.793 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -6.241 -1.170 1.228 1.00 0.00 H +ATOM 45 C ALA B 1 -3.172 -1.832 1.520 1.00 0.00 C +ATOM 46 O ALA B 1 -3.383 -2.699 0.636 1.00 0.00 O +ATOM 47 N ALA B 2 -2.414 -1.918 2.624 1.00 0.00 N +ATOM 48 H ALA B 2 -2.106 -2.802 2.964 1.00 0.00 H +ATOM 49 CA ALA B 2 -1.695 -0.828 3.277 1.00 0.00 C +ATOM 50 HA ALA B 2 -1.393 -0.060 2.520 1.00 0.00 H +ATOM 51 CB ALA B 2 -2.672 -0.078 4.300 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -2.023 0.423 5.046 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -3.304 0.674 3.731 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -3.242 -0.842 4.909 1.00 0.00 H +ATOM 55 C ALA B 2 -0.435 -1.359 3.923 1.00 0.00 C +ATOM 56 O ALA B 2 -0.336 -2.544 4.231 1.00 0.00 O +ATOM 57 N CYS B 3 0.600 -0.582 4.137 1.00 0.00 N +ATOM 58 H CYS B 3 1.414 -0.957 4.568 1.00 0.00 H +ATOM 59 CA CYS B 3 0.876 0.751 3.576 1.00 0.00 C +ATOM 60 HA CYS B 3 0.914 0.708 2.448 1.00 0.00 H +ATOM 61 CB CYS B 3 2.225 1.132 4.203 1.00 0.00 C +ATOM 62 HB2 CYS B 3 2.177 0.850 5.233 1.00 0.00 H +ATOM 63 HB3 CYS B 3 2.311 2.252 4.256 1.00 0.00 H +ATOM 64 SG CYS B 3 3.657 0.349 3.415 1.00 0.00 S +ATOM 65 C CYS B 3 -0.092 1.915 3.919 1.00 0.00 C +ATOM 66 O CYS B 3 -0.301 2.229 5.056 1.00 0.00 O +ATOM 67 N ALA B 4 -0.404 2.678 2.924 1.00 0.00 N +ATOM 68 H ALA B 4 -0.075 2.397 2.015 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.235 3.913 2.971 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.110 3.846 3.642 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.312 5.104 3.358 1.00 0.00 C +ATOM 72 HB1 ALA B 4 0.205 5.626 2.494 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -0.954 5.895 3.743 1.00 0.00 H +ATOM 74 HB3 ALA B 4 0.346 4.773 4.198 1.00 0.00 H +ATOM 75 C ALA B 4 -1.788 4.129 1.612 1.00 0.00 C +ATOM 76 O ALA B 4 -1.104 4.026 0.618 1.00 0.00 O +ATOM 77 N ALA B 5 -3.115 4.424 1.451 1.00 0.00 N +ATOM 78 H ALA B 5 -3.585 4.525 2.374 1.00 0.00 H +ATOM 79 CA ALA B 5 -3.905 4.417 0.239 1.00 0.00 C +ATOM 80 HA ALA B 5 -4.866 4.967 0.432 1.00 0.00 H +ATOM 81 CB ALA B 5 -3.272 5.302 -0.848 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -2.467 4.661 -1.264 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -4.014 5.482 -1.646 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -2.852 6.242 -0.436 1.00 0.00 H +ATOM 85 C ALA B 5 -4.249 2.943 -0.185 1.00 0.00 C +ATOM 86 O ALA B 5 -4.932 2.240 0.681 1.00 0.00 O +ATOM 87 OXT ALA B 5 -3.830 2.469 -1.271 1.00 0.00 O +TER 88 ALA B 5 +ATOM 89 N ALA C 1 -0.889 -5.718 -3.349 1.00 0.00 N +ATOM 90 H ALA C 1 0.059 -5.501 -3.013 1.00 0.00 H +ATOM 91 H2 ALA C 1 -1.082 -5.208 -4.179 1.00 0.00 H +ATOM 92 H3 ALA C 1 -0.921 -6.719 -3.369 1.00 0.00 H +ATOM 93 CA ALA C 1 -1.692 -5.179 -2.216 1.00 0.00 C +ATOM 94 HA ALA C 1 -1.426 -4.199 -2.062 1.00 0.00 H +ATOM 95 CB ALA C 1 -3.231 -5.161 -2.458 1.00 0.00 C +ATOM 96 HB1 ALA C 1 -3.721 -6.090 -2.623 1.00 0.00 H +ATOM 97 HB2 ALA C 1 -3.692 -4.669 -1.577 1.00 0.00 H +ATOM 98 HB3 ALA C 1 -3.345 -4.562 -3.407 1.00 0.00 H +ATOM 99 C ALA C 1 -1.254 -5.918 -0.957 1.00 0.00 C +ATOM 100 O ALA C 1 -0.627 -6.967 -1.073 1.00 0.00 O +ATOM 101 N ALA C 2 -1.262 -5.331 0.280 1.00 0.00 N +ATOM 102 H ALA C 2 -1.818 -4.506 0.388 1.00 0.00 H +ATOM 103 CA ALA C 2 -0.421 -5.654 1.431 1.00 0.00 C +ATOM 104 HA ALA C 2 -0.223 -6.755 1.492 1.00 0.00 H +ATOM 105 CB ALA C 2 -1.184 -5.319 2.721 1.00 0.00 C +ATOM 106 HB1 ALA C 2 -2.146 -5.851 2.728 1.00 0.00 H +ATOM 107 HB2 ALA C 2 -0.596 -5.702 3.581 1.00 0.00 H +ATOM 108 HB3 ALA C 2 -1.221 -4.252 2.966 1.00 0.00 H +ATOM 109 C ALA C 2 1.003 -5.142 1.290 1.00 0.00 C +ATOM 110 O ALA C 2 1.915 -5.920 1.191 1.00 0.00 O +ATOM 111 N CYS C 3 1.024 -3.819 1.080 1.00 0.00 N +ATOM 112 H CYS C 3 0.298 -3.229 1.443 1.00 0.00 H +ATOM 113 CA CYS C 3 1.331 -3.449 -0.290 1.00 0.00 C +ATOM 114 HA CYS C 3 1.256 -4.348 -0.924 1.00 0.00 H +ATOM 115 CB CYS C 3 0.336 -2.378 -0.795 1.00 0.00 C +ATOM 116 HB2 CYS C 3 -0.680 -2.439 -0.263 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.650 -1.357 -0.532 1.00 0.00 H +ATOM 118 SG CYS C 3 0.088 -2.265 -2.564 1.00 0.00 S +ATOM 119 C CYS C 3 2.773 -2.907 -0.558 1.00 0.00 C +ATOM 120 O CYS C 3 3.195 -2.021 0.139 1.00 0.00 O +ATOM 121 N ALA C 4 3.424 -3.348 -1.594 1.00 0.00 N +ATOM 122 H ALA C 4 3.020 -4.132 -2.134 1.00 0.00 H +ATOM 123 CA ALA C 4 4.470 -2.634 -2.370 1.00 0.00 C +ATOM 124 HA ALA C 4 4.821 -1.740 -1.843 1.00 0.00 H +ATOM 125 CB ALA C 4 5.695 -3.565 -2.537 1.00 0.00 C +ATOM 126 HB1 ALA C 4 5.525 -4.479 -3.095 1.00 0.00 H +ATOM 127 HB2 ALA C 4 6.406 -3.044 -3.190 1.00 0.00 H +ATOM 128 HB3 ALA C 4 6.326 -3.641 -1.586 1.00 0.00 H +ATOM 129 C ALA C 4 3.788 -2.266 -3.697 1.00 0.00 C +ATOM 130 O ALA C 4 3.251 -1.235 -3.890 1.00 0.00 O +ATOM 131 N ALA C 5 3.730 -3.313 -4.503 1.00 0.00 N +ATOM 132 H ALA C 5 4.279 -4.191 -4.383 1.00 0.00 H +ATOM 133 CA ALA C 5 2.562 -3.582 -5.406 1.00 0.00 C +ATOM 134 HA ALA C 5 2.062 -2.689 -5.767 1.00 0.00 H +ATOM 135 CB ALA C 5 3.186 -4.151 -6.687 1.00 0.00 C +ATOM 136 HB1 ALA C 5 2.512 -4.567 -7.393 1.00 0.00 H +ATOM 137 HB2 ALA C 5 3.734 -3.256 -7.114 1.00 0.00 H +ATOM 138 HB3 ALA C 5 3.811 -5.052 -6.442 1.00 0.00 H +ATOM 139 C ALA C 5 1.515 -4.500 -4.713 1.00 0.00 C +ATOM 140 O ALA C 5 0.341 -4.446 -5.239 1.00 0.00 O +ATOM 141 OXT ALA C 5 1.739 -5.037 -3.649 1.00 0.00 O +TER 142 ALA C 5 +ENDMDL +MODEL 4 +ATOM 1 N CYS A 1 2.986 1.110 0.149 1.00 0.00 N +ATOM 2 H CYS A 1 2.437 0.719 0.894 1.00 0.00 H +ATOM 3 H2 CYS A 1 2.318 1.220 -0.610 1.00 0.00 H +ATOM 4 H3 CYS A 1 3.657 0.418 -0.177 1.00 0.00 H +ATOM 5 CA CYS A 1 3.720 2.389 0.510 1.00 0.00 C +ATOM 6 HA CYS A 1 3.977 2.826 -0.471 1.00 0.00 H +ATOM 7 CB CYS A 1 4.952 1.959 1.345 1.00 0.00 C +ATOM 8 HB2 CYS A 1 5.491 1.098 0.833 1.00 0.00 H +ATOM 9 HB3 CYS A 1 5.699 2.805 1.341 1.00 0.00 H +ATOM 10 SG CYS A 1 4.795 1.661 3.189 1.00 0.00 S +ATOM 11 C CYS A 1 2.837 3.496 1.172 1.00 0.00 C +ATOM 12 O CYS A 1 2.694 3.519 2.368 1.00 0.00 O +ATOM 13 N ALA A 2 2.053 4.328 0.476 1.00 0.00 N +ATOM 14 H ALA A 2 1.437 4.735 1.138 1.00 0.00 H +ATOM 15 CA ALA A 2 1.867 4.612 -0.941 1.00 0.00 C +ATOM 16 HA ALA A 2 1.052 5.357 -1.084 1.00 0.00 H +ATOM 17 CB ALA A 2 3.053 5.302 -1.603 1.00 0.00 C +ATOM 18 HB1 ALA A 2 3.918 4.638 -1.499 1.00 0.00 H +ATOM 19 HB2 ALA A 2 2.892 5.415 -2.718 1.00 0.00 H +ATOM 20 HB3 ALA A 2 3.323 6.284 -1.126 1.00 0.00 H +ATOM 21 C ALA A 2 1.423 3.303 -1.769 1.00 0.00 C +ATOM 22 O ALA A 2 2.307 2.618 -2.288 1.00 0.00 O +ATOM 23 N CYS A 3 0.137 2.856 -1.539 1.00 0.00 N +ATOM 24 H CYS A 3 -0.449 3.469 -0.942 1.00 0.00 H +ATOM 25 CA CYS A 3 -0.091 1.416 -1.472 1.00 0.00 C +ATOM 26 HA CYS A 3 0.801 0.947 -1.809 1.00 0.00 H +ATOM 27 CB CYS A 3 -1.227 0.988 -2.435 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.980 1.477 -3.365 1.00 0.00 H +ATOM 29 HB3 CYS A 3 -2.176 1.435 -2.096 1.00 0.00 H +ATOM 30 SG CYS A 3 -1.498 -0.790 -2.816 1.00 0.00 S +ATOM 31 C CYS A 3 -0.232 0.896 -0.012 1.00 0.00 C +ATOM 32 O CYS A 3 -1.011 -0.057 0.311 1.00 0.00 O +ATOM 33 OXT CYS A 3 0.562 1.328 0.851 1.00 0.00 O +TER 34 CYS A 3 +ATOM 35 N ALA B 1 -3.555 -0.253 -0.477 1.00 0.00 N +ATOM 36 H ALA B 1 -3.864 -1.009 -1.140 1.00 0.00 H +ATOM 37 H2 ALA B 1 -2.528 -0.111 -0.519 1.00 0.00 H +ATOM 38 H3 ALA B 1 -4.034 0.607 -0.629 1.00 0.00 H +ATOM 39 CA ALA B 1 -3.828 -0.825 0.825 1.00 0.00 C +ATOM 40 HA ALA B 1 -3.397 -0.106 1.506 1.00 0.00 H +ATOM 41 CB ALA B 1 -5.322 -1.030 1.091 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -5.905 -0.184 0.751 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -5.457 -1.230 2.172 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -5.688 -1.888 0.461 1.00 0.00 H +ATOM 45 C ALA B 1 -3.107 -2.153 1.089 1.00 0.00 C +ATOM 46 O ALA B 1 -3.099 -3.026 0.174 1.00 0.00 O +ATOM 47 N ALA B 2 -2.401 -2.327 2.207 1.00 0.00 N +ATOM 48 H ALA B 2 -2.053 -3.249 2.427 1.00 0.00 H +ATOM 49 CA ALA B 2 -1.991 -1.245 3.150 1.00 0.00 C +ATOM 50 HA ALA B 2 -1.723 -0.397 2.469 1.00 0.00 H +ATOM 51 CB ALA B 2 -3.153 -0.740 4.032 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -2.731 0.098 4.578 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -3.996 -0.440 3.540 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -3.272 -1.540 4.795 1.00 0.00 H +ATOM 55 C ALA B 2 -0.801 -1.676 4.048 1.00 0.00 C +ATOM 56 O ALA B 2 -0.986 -2.742 4.641 1.00 0.00 O +ATOM 57 N CYS B 3 0.281 -0.996 4.409 1.00 0.00 N +ATOM 58 H CYS B 3 1.057 -1.455 4.886 1.00 0.00 H +ATOM 59 CA CYS B 3 0.632 0.265 3.827 1.00 0.00 C +ATOM 60 HA CYS B 3 0.623 0.032 2.760 1.00 0.00 H +ATOM 61 CB CYS B 3 2.085 0.622 4.236 1.00 0.00 C +ATOM 62 HB2 CYS B 3 2.189 0.555 5.319 1.00 0.00 H +ATOM 63 HB3 CYS B 3 2.060 1.641 3.897 1.00 0.00 H +ATOM 64 SG CYS B 3 3.579 -0.016 3.394 1.00 0.00 S +ATOM 65 C CYS B 3 -0.298 1.467 4.139 1.00 0.00 C +ATOM 66 O CYS B 3 -0.701 1.621 5.294 1.00 0.00 O +ATOM 67 N ALA B 4 -0.337 2.381 3.129 1.00 0.00 N +ATOM 68 H ALA B 4 0.213 2.181 2.300 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.252 3.562 3.106 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.193 3.313 3.542 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.715 4.666 3.978 1.00 0.00 C +ATOM 72 HB1 ALA B 4 0.275 4.930 3.562 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -1.471 5.509 3.895 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.656 4.355 4.993 1.00 0.00 H +ATOM 75 C ALA B 4 -1.615 4.143 1.707 1.00 0.00 C +ATOM 76 O ALA B 4 -0.847 4.149 0.743 1.00 0.00 O +ATOM 77 N ALA B 5 -2.923 4.422 1.564 1.00 0.00 N +ATOM 78 H ALA B 5 -3.446 4.572 2.422 1.00 0.00 H +ATOM 79 CA ALA B 5 -3.827 4.204 0.361 1.00 0.00 C +ATOM 80 HA ALA B 5 -4.783 4.626 0.591 1.00 0.00 H +ATOM 81 CB ALA B 5 -3.152 4.879 -0.833 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -2.434 4.107 -1.121 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -3.759 5.116 -1.724 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -2.696 5.850 -0.509 1.00 0.00 H +ATOM 85 C ALA B 5 -4.120 2.726 0.050 1.00 0.00 C +ATOM 86 O ALA B 5 -4.365 1.961 1.014 1.00 0.00 O +ATOM 87 OXT ALA B 5 -4.282 2.258 -1.123 1.00 0.00 O +TER 88 ALA B 5 +ATOM 89 N ALA C 1 -1.312 -5.193 -3.742 1.00 0.00 N +ATOM 90 H ALA C 1 -0.319 -5.205 -3.677 1.00 0.00 H +ATOM 91 H2 ALA C 1 -1.479 -4.403 -4.356 1.00 0.00 H +ATOM 92 H3 ALA C 1 -1.647 -5.994 -4.083 1.00 0.00 H +ATOM 93 CA ALA C 1 -1.847 -4.928 -2.367 1.00 0.00 C +ATOM 94 HA ALA C 1 -1.560 -3.893 -2.069 1.00 0.00 H +ATOM 95 CB ALA C 1 -3.383 -5.052 -2.502 1.00 0.00 C +ATOM 96 HB1 ALA C 1 -3.525 -6.037 -2.840 1.00 0.00 H +ATOM 97 HB2 ALA C 1 -3.840 -5.012 -1.518 1.00 0.00 H +ATOM 98 HB3 ALA C 1 -3.719 -4.347 -3.286 1.00 0.00 H +ATOM 99 C ALA C 1 -1.279 -5.888 -1.290 1.00 0.00 C +ATOM 100 O ALA C 1 -0.815 -6.989 -1.537 1.00 0.00 O +ATOM 101 N ALA C 2 -1.465 -5.481 -0.013 1.00 0.00 N +ATOM 102 H ALA C 2 -2.122 -4.679 0.192 1.00 0.00 H +ATOM 103 CA ALA C 2 -0.500 -5.818 1.142 1.00 0.00 C +ATOM 104 HA ALA C 2 -0.301 -6.873 1.018 1.00 0.00 H +ATOM 105 CB ALA C 2 -1.117 -5.726 2.533 1.00 0.00 C +ATOM 106 HB1 ALA C 2 -1.966 -6.440 2.572 1.00 0.00 H +ATOM 107 HB2 ALA C 2 -0.480 -6.201 3.286 1.00 0.00 H +ATOM 108 HB3 ALA C 2 -1.483 -4.738 2.796 1.00 0.00 H +ATOM 109 C ALA C 2 0.846 -5.125 1.081 1.00 0.00 C +ATOM 110 O ALA C 2 1.914 -5.775 1.092 1.00 0.00 O +ATOM 111 N CYS C 3 0.798 -3.876 0.758 1.00 0.00 N +ATOM 112 H CYS C 3 0.064 -3.392 1.230 1.00 0.00 H +ATOM 113 CA CYS C 3 1.315 -3.394 -0.535 1.00 0.00 C +ATOM 114 HA CYS C 3 1.161 -4.258 -1.163 1.00 0.00 H +ATOM 115 CB CYS C 3 0.372 -2.255 -0.968 1.00 0.00 C +ATOM 116 HB2 CYS C 3 -0.625 -2.670 -0.754 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.586 -1.328 -0.361 1.00 0.00 H +ATOM 118 SG CYS C 3 0.251 -1.768 -2.707 1.00 0.00 S +ATOM 119 C CYS C 3 2.814 -3.066 -0.515 1.00 0.00 C +ATOM 120 O CYS C 3 3.158 -1.954 -0.232 1.00 0.00 O +ATOM 121 N ALA C 4 3.661 -3.991 -0.968 1.00 0.00 N +ATOM 122 H ALA C 4 3.399 -5.013 -0.855 1.00 0.00 H +ATOM 123 CA ALA C 4 4.821 -3.499 -1.682 1.00 0.00 C +ATOM 124 HA ALA C 4 5.241 -2.625 -1.101 1.00 0.00 H +ATOM 125 CB ALA C 4 5.869 -4.550 -1.777 1.00 0.00 C +ATOM 126 HB1 ALA C 4 5.512 -5.478 -2.323 1.00 0.00 H +ATOM 127 HB2 ALA C 4 6.831 -4.058 -2.109 1.00 0.00 H +ATOM 128 HB3 ALA C 4 6.091 -4.859 -0.779 1.00 0.00 H +ATOM 129 C ALA C 4 4.454 -2.907 -3.044 1.00 0.00 C +ATOM 130 O ALA C 4 4.764 -1.718 -3.306 1.00 0.00 O +ATOM 131 N ALA C 5 3.729 -3.719 -3.803 1.00 0.00 N +ATOM 132 H ALA C 5 3.714 -4.649 -3.489 1.00 0.00 H +ATOM 133 CA ALA C 5 2.769 -3.314 -4.859 1.00 0.00 C +ATOM 134 HA ALA C 5 2.652 -2.248 -4.769 1.00 0.00 H +ATOM 135 CB ALA C 5 3.397 -3.645 -6.258 1.00 0.00 C +ATOM 136 HB1 ALA C 5 2.938 -3.104 -7.042 1.00 0.00 H +ATOM 137 HB2 ALA C 5 4.428 -3.228 -6.311 1.00 0.00 H +ATOM 138 HB3 ALA C 5 3.514 -4.698 -6.536 1.00 0.00 H +ATOM 139 C ALA C 5 1.431 -4.116 -4.527 1.00 0.00 C +ATOM 140 O ALA C 5 0.337 -3.912 -5.193 1.00 0.00 O +ATOM 141 OXT ALA C 5 1.460 -4.926 -3.538 1.00 0.00 O +TER 142 ALA C 5 +ENDMDL +MODEL 5 +ATOM 1 N CYS A 1 3.169 0.821 0.407 1.00 0.00 N +ATOM 2 H CYS A 1 2.296 0.492 0.860 1.00 0.00 H +ATOM 3 H2 CYS A 1 2.989 0.929 -0.573 1.00 0.00 H +ATOM 4 H3 CYS A 1 3.777 0.036 0.539 1.00 0.00 H +ATOM 5 CA CYS A 1 3.791 2.101 0.925 1.00 0.00 C +ATOM 6 HA CYS A 1 4.296 2.513 0.119 1.00 0.00 H +ATOM 7 CB CYS A 1 4.941 1.766 1.944 1.00 0.00 C +ATOM 8 HB2 CYS A 1 5.579 1.002 1.458 1.00 0.00 H +ATOM 9 HB3 CYS A 1 5.606 2.668 2.122 1.00 0.00 H +ATOM 10 SG CYS A 1 4.489 1.206 3.620 1.00 0.00 S +ATOM 11 C CYS A 1 2.848 3.224 1.522 1.00 0.00 C +ATOM 12 O CYS A 1 2.718 3.284 2.739 1.00 0.00 O +ATOM 13 N ALA A 2 2.230 4.099 0.737 1.00 0.00 N +ATOM 14 H ALA A 2 1.636 4.712 1.324 1.00 0.00 H +ATOM 15 CA ALA A 2 2.155 4.279 -0.720 1.00 0.00 C +ATOM 16 HA ALA A 2 1.352 5.027 -1.055 1.00 0.00 H +ATOM 17 CB ALA A 2 3.512 4.821 -1.176 1.00 0.00 C +ATOM 18 HB1 ALA A 2 4.355 4.222 -0.917 1.00 0.00 H +ATOM 19 HB2 ALA A 2 3.563 4.822 -2.272 1.00 0.00 H +ATOM 20 HB3 ALA A 2 3.654 5.791 -0.668 1.00 0.00 H +ATOM 21 C ALA A 2 1.756 3.038 -1.502 1.00 0.00 C +ATOM 22 O ALA A 2 2.597 2.330 -1.991 1.00 0.00 O +ATOM 23 N CYS A 3 0.487 2.691 -1.414 1.00 0.00 N +ATOM 24 H CYS A 3 -0.102 3.264 -0.904 1.00 0.00 H +ATOM 25 CA CYS A 3 0.008 1.260 -1.480 1.00 0.00 C +ATOM 26 HA CYS A 3 0.781 0.678 -1.800 1.00 0.00 H +ATOM 27 CB CYS A 3 -1.033 1.009 -2.546 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.617 1.431 -3.464 1.00 0.00 H +ATOM 29 HB3 CYS A 3 -1.908 1.662 -2.178 1.00 0.00 H +ATOM 30 SG CYS A 3 -1.470 -0.739 -2.770 1.00 0.00 S +ATOM 31 C CYS A 3 -0.278 0.770 -0.033 1.00 0.00 C +ATOM 32 O CYS A 3 -1.214 0.051 0.246 1.00 0.00 O +ATOM 33 OXT CYS A 3 0.598 1.107 0.825 1.00 0.00 O +TER 34 CYS A 3 +ATOM 35 N ALA B 1 -3.705 0.038 -0.637 1.00 0.00 N +ATOM 36 H ALA B 1 -4.034 -0.566 -1.342 1.00 0.00 H +ATOM 37 H2 ALA B 1 -2.682 0.035 -0.733 1.00 0.00 H +ATOM 38 H3 ALA B 1 -4.010 1.001 -0.752 1.00 0.00 H +ATOM 39 CA ALA B 1 -3.996 -0.517 0.666 1.00 0.00 C +ATOM 40 HA ALA B 1 -3.626 0.166 1.448 1.00 0.00 H +ATOM 41 CB ALA B 1 -5.526 -0.734 0.783 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -6.089 0.125 0.558 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -5.808 -1.200 1.722 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -5.870 -1.496 0.069 1.00 0.00 H +ATOM 45 C ALA B 1 -3.235 -1.894 0.806 1.00 0.00 C +ATOM 46 O ALA B 1 -3.451 -2.812 0.013 1.00 0.00 O +ATOM 47 N ALA B 2 -2.542 -2.216 1.898 1.00 0.00 N +ATOM 48 H ALA B 2 -2.347 -3.179 2.088 1.00 0.00 H +ATOM 49 CA ALA B 2 -2.166 -1.194 2.979 1.00 0.00 C +ATOM 50 HA ALA B 2 -1.757 -0.286 2.446 1.00 0.00 H +ATOM 51 CB ALA B 2 -3.423 -0.886 3.865 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -3.012 -0.171 4.546 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -4.262 -0.426 3.334 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -3.681 -1.763 4.563 1.00 0.00 H +ATOM 55 C ALA B 2 -1.080 -1.817 3.920 1.00 0.00 C +ATOM 56 O ALA B 2 -1.075 -3.077 4.085 1.00 0.00 O +ATOM 57 N CYS B 3 -0.109 -1.071 4.371 1.00 0.00 N +ATOM 58 H CYS B 3 0.585 -1.459 5.064 1.00 0.00 H +ATOM 59 CA CYS B 3 0.323 0.200 3.824 1.00 0.00 C +ATOM 60 HA CYS B 3 0.316 0.065 2.773 1.00 0.00 H +ATOM 61 CB CYS B 3 1.750 0.360 4.259 1.00 0.00 C +ATOM 62 HB2 CYS B 3 1.811 0.149 5.329 1.00 0.00 H +ATOM 63 HB3 CYS B 3 1.873 1.417 4.167 1.00 0.00 H +ATOM 64 SG CYS B 3 3.130 -0.328 3.405 1.00 0.00 S +ATOM 65 C CYS B 3 -0.454 1.453 4.185 1.00 0.00 C +ATOM 66 O CYS B 3 -1.059 1.576 5.256 1.00 0.00 O +ATOM 67 N ALA B 4 -0.480 2.343 3.190 1.00 0.00 N +ATOM 68 H ALA B 4 -0.026 2.031 2.355 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.203 3.626 3.259 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.152 3.401 3.761 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.417 4.632 4.028 1.00 0.00 C +ATOM 72 HB1 ALA B 4 0.602 4.668 3.722 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -0.991 5.560 3.815 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.437 4.362 5.104 1.00 0.00 H +ATOM 75 C ALA B 4 -1.632 4.114 1.853 1.00 0.00 C +ATOM 76 O ALA B 4 -0.745 4.221 0.976 1.00 0.00 O +ATOM 77 N ALA B 5 -2.874 4.619 1.723 1.00 0.00 N +ATOM 78 H ALA B 5 -3.381 4.808 2.560 1.00 0.00 H +ATOM 79 CA ALA B 5 -3.730 4.502 0.516 1.00 0.00 C +ATOM 80 HA ALA B 5 -4.706 4.908 0.754 1.00 0.00 H +ATOM 81 CB ALA B 5 -3.190 5.376 -0.650 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -2.369 4.823 -1.065 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -3.933 5.406 -1.448 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -2.825 6.285 -0.253 1.00 0.00 H +ATOM 85 C ALA B 5 -4.040 3.074 0.066 1.00 0.00 C +ATOM 86 O ALA B 5 -4.614 2.281 0.932 1.00 0.00 O +ATOM 87 OXT ALA B 5 -3.741 2.683 -1.069 1.00 0.00 O +TER 88 ALA B 5 +ATOM 89 N ALA C 1 -1.181 -4.783 -3.921 1.00 0.00 N +ATOM 90 H ALA C 1 -0.261 -4.639 -3.806 1.00 0.00 H +ATOM 91 H2 ALA C 1 -1.400 -4.039 -4.561 1.00 0.00 H +ATOM 92 H3 ALA C 1 -1.372 -5.622 -4.339 1.00 0.00 H +ATOM 93 CA ALA C 1 -1.883 -4.550 -2.673 1.00 0.00 C +ATOM 94 HA ALA C 1 -1.525 -3.647 -2.295 1.00 0.00 H +ATOM 95 CB ALA C 1 -3.391 -4.426 -2.956 1.00 0.00 C +ATOM 96 HB1 ALA C 1 -3.530 -5.245 -3.706 1.00 0.00 H +ATOM 97 HB2 ALA C 1 -3.993 -4.623 -2.078 1.00 0.00 H +ATOM 98 HB3 ALA C 1 -3.673 -3.477 -3.361 1.00 0.00 H +ATOM 99 C ALA C 1 -1.551 -5.678 -1.732 1.00 0.00 C +ATOM 100 O ALA C 1 -1.217 -6.804 -2.069 1.00 0.00 O +ATOM 101 N ALA C 2 -1.592 -5.317 -0.455 1.00 0.00 N +ATOM 102 H ALA C 2 -2.057 -4.453 -0.170 1.00 0.00 H +ATOM 103 CA ALA C 2 -0.749 -6.022 0.590 1.00 0.00 C +ATOM 104 HA ALA C 2 -0.705 -7.053 0.276 1.00 0.00 H +ATOM 105 CB ALA C 2 -1.519 -5.883 1.946 1.00 0.00 C +ATOM 106 HB1 ALA C 2 -2.601 -6.114 1.797 1.00 0.00 H +ATOM 107 HB2 ALA C 2 -1.042 -6.507 2.668 1.00 0.00 H +ATOM 108 HB3 ALA C 2 -1.415 -4.898 2.357 1.00 0.00 H +ATOM 109 C ALA C 2 0.681 -5.545 0.647 1.00 0.00 C +ATOM 110 O ALA C 2 1.710 -6.216 0.340 1.00 0.00 O +ATOM 111 N CYS C 3 0.832 -4.201 0.736 1.00 0.00 N +ATOM 112 H CYS C 3 0.151 -3.639 1.235 1.00 0.00 H +ATOM 113 CA CYS C 3 1.279 -3.490 -0.455 1.00 0.00 C +ATOM 114 HA CYS C 3 1.247 -4.169 -1.304 1.00 0.00 H +ATOM 115 CB CYS C 3 0.214 -2.423 -0.744 1.00 0.00 C +ATOM 116 HB2 CYS C 3 -0.843 -2.795 -0.449 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.547 -1.539 -0.144 1.00 0.00 H +ATOM 118 SG CYS C 3 0.259 -1.796 -2.406 1.00 0.00 S +ATOM 119 C CYS C 3 2.707 -2.946 -0.337 1.00 0.00 C +ATOM 120 O CYS C 3 2.954 -1.831 0.168 1.00 0.00 O +ATOM 121 N ALA C 4 3.708 -3.822 -0.594 1.00 0.00 N +ATOM 122 H ALA C 4 3.475 -4.760 -0.882 1.00 0.00 H +ATOM 123 CA ALA C 4 4.914 -3.298 -1.199 1.00 0.00 C +ATOM 124 HA ALA C 4 5.369 -2.574 -0.586 1.00 0.00 H +ATOM 125 CB ALA C 4 5.799 -4.533 -1.473 1.00 0.00 C +ATOM 126 HB1 ALA C 4 5.416 -5.262 -2.246 1.00 0.00 H +ATOM 127 HB2 ALA C 4 6.792 -4.317 -1.892 1.00 0.00 H +ATOM 128 HB3 ALA C 4 5.986 -4.957 -0.457 1.00 0.00 H +ATOM 129 C ALA C 4 4.482 -2.645 -2.526 1.00 0.00 C +ATOM 130 O ALA C 4 4.753 -1.498 -2.743 1.00 0.00 O +ATOM 131 N ALA C 5 3.727 -3.365 -3.448 1.00 0.00 N +ATOM 132 H ALA C 5 3.446 -4.346 -3.300 1.00 0.00 H +ATOM 133 CA ALA C 5 2.834 -2.773 -4.497 1.00 0.00 C +ATOM 134 HA ALA C 5 2.422 -1.773 -4.158 1.00 0.00 H +ATOM 135 CB ALA C 5 3.689 -2.624 -5.747 1.00 0.00 C +ATOM 136 HB1 ALA C 5 3.012 -2.313 -6.560 1.00 0.00 H +ATOM 137 HB2 ALA C 5 4.549 -1.949 -5.454 1.00 0.00 H +ATOM 138 HB3 ALA C 5 4.089 -3.545 -6.075 1.00 0.00 H +ATOM 139 C ALA C 5 1.585 -3.772 -4.662 1.00 0.00 C +ATOM 140 O ALA C 5 0.696 -3.601 -5.507 1.00 0.00 O +ATOM 141 OXT ALA C 5 1.616 -4.780 -3.871 1.00 0.00 O +TER 142 ALA C 5 +ENDMDL +CONECT 10 64 +CONECT 30 118 +CONECT 64 10 +CONECT 118 30 +END diff --git a/amber/test/cases/protein.10/test.0.leap b/amber/test/cases/protein.10/test.0.leap new file mode 100644 index 00000000..f1d0a067 --- /dev/null +++ b/amber/test/cases/protein.10/test.0.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.1.leap b/amber/test/cases/protein.10/test.1.leap new file mode 100644 index 00000000..efb28830 --- /dev/null +++ b/amber/test/cases/protein.10/test.1.leap @@ -0,0 +1,9 @@ +source leaprc.ffAM1 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.10.leap b/amber/test/cases/protein.10/test.10.leap new file mode 100644 index 00000000..44cafffc --- /dev/null +++ b/amber/test/cases/protein.10/test.10.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.11.leap b/amber/test/cases/protein.10/test.11.leap new file mode 100644 index 00000000..a783ab2f --- /dev/null +++ b/amber/test/cases/protein.10/test.11.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.12.leap b/amber/test/cases/protein.10/test.12.leap new file mode 100644 index 00000000..882a4e75 --- /dev/null +++ b/amber/test/cases/protein.10/test.12.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.13.leap b/amber/test/cases/protein.10/test.13.leap new file mode 100644 index 00000000..7e033240 --- /dev/null +++ b/amber/test/cases/protein.10/test.13.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.14.leap b/amber/test/cases/protein.10/test.14.leap new file mode 100644 index 00000000..36bfaa9f --- /dev/null +++ b/amber/test/cases/protein.10/test.14.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.15.leap b/amber/test/cases/protein.10/test.15.leap new file mode 100644 index 00000000..1db91159 --- /dev/null +++ b/amber/test/cases/protein.10/test.15.leap @@ -0,0 +1,9 @@ +source leaprc.ffPM3 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.16.leap b/amber/test/cases/protein.10/test.16.leap new file mode 100644 index 00000000..79790b31 --- /dev/null +++ b/amber/test/cases/protein.10/test.16.leap @@ -0,0 +1,9 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.17.leap b/amber/test/cases/protein.10/test.17.leap new file mode 100644 index 00000000..e6416536 --- /dev/null +++ b/amber/test/cases/protein.10/test.17.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.18.leap b/amber/test/cases/protein.10/test.18.leap new file mode 100644 index 00000000..f7382495 --- /dev/null +++ b/amber/test/cases/protein.10/test.18.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.19.leap b/amber/test/cases/protein.10/test.19.leap new file mode 100644 index 00000000..4bf297eb --- /dev/null +++ b/amber/test/cases/protein.10/test.19.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.2.leap b/amber/test/cases/protein.10/test.2.leap new file mode 100644 index 00000000..fc6d18a3 --- /dev/null +++ b/amber/test/cases/protein.10/test.2.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.20.leap b/amber/test/cases/protein.10/test.20.leap new file mode 100644 index 00000000..ad031eda --- /dev/null +++ b/amber/test/cases/protein.10/test.20.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.21.leap b/amber/test/cases/protein.10/test.21.leap new file mode 100644 index 00000000..54f7bae6 --- /dev/null +++ b/amber/test/cases/protein.10/test.21.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.22.leap b/amber/test/cases/protein.10/test.22.leap new file mode 100644 index 00000000..681a9a14 --- /dev/null +++ b/amber/test/cases/protein.10/test.22.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.3.leap b/amber/test/cases/protein.10/test.3.leap new file mode 100644 index 00000000..d3f6dd49 --- /dev/null +++ b/amber/test/cases/protein.10/test.3.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.4.leap b/amber/test/cases/protein.10/test.4.leap new file mode 100644 index 00000000..601f4c12 --- /dev/null +++ b/amber/test/cases/protein.10/test.4.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14ipq +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.5.leap b/amber/test/cases/protein.10/test.5.leap new file mode 100644 index 00000000..7739dd14 --- /dev/null +++ b/amber/test/cases/protein.10/test.5.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.6.leap b/amber/test/cases/protein.10/test.6.leap new file mode 100644 index 00000000..5b6f4614 --- /dev/null +++ b/amber/test/cases/protein.10/test.6.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.7.leap b/amber/test/cases/protein.10/test.7.leap new file mode 100644 index 00000000..423a299d --- /dev/null +++ b/amber/test/cases/protein.10/test.7.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.8.leap b/amber/test/cases/protein.10/test.8.leap new file mode 100644 index 00000000..1165500c --- /dev/null +++ b/amber/test/cases/protein.10/test.8.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.9.leap b/amber/test/cases/protein.10/test.9.leap new file mode 100644 index 00000000..2f9522db --- /dev/null +++ b/amber/test/cases/protein.10/test.9.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NALA ALA ASH GLH LYN ALA CALA } +chain_2 = sequence { NALA ALA ASH GLH LYN ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.10/test.json b/amber/test/cases/protein.10/test.json new file mode 100644 index 00000000..f33ee6ca --- /dev/null +++ b/amber/test/cases/protein.10/test.json @@ -0,0 +1,186 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.10/test.pdb b/amber/test/cases/protein.10/test.pdb new file mode 100644 index 00000000..fb155a02 --- /dev/null +++ b/amber/test/cases/protein.10/test.pdb @@ -0,0 +1,998 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -4.409 -3.359 0.900 1.00 0.00 N +ATOM 2 H ALA A 1 -3.814 -3.825 0.393 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.579 -3.385 1.556 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.647 -2.431 0.658 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.694 -4.005 1.276 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.423 -5.051 1.577 1.00 0.00 H +ATOM 7 CB ALA A 1 -6.593 -3.197 2.186 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -7.220 -2.443 1.678 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.941 -3.483 3.248 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.435 -3.686 2.353 1.00 0.00 H +ATOM 11 C ALA A 1 -6.448 -4.665 -0.005 1.00 0.00 C +ATOM 12 O ALA A 1 -6.726 -5.800 0.025 1.00 0.00 O +ATOM 13 N ALA A 2 -7.053 -3.807 -0.767 1.00 0.00 N +ATOM 14 H ALA A 2 -6.811 -2.849 -0.653 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.610 -4.079 -1.961 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.281 -5.116 -2.302 1.00 0.00 H +ATOM 17 CB ALA A 2 -9.098 -4.154 -1.853 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -9.268 -4.575 -2.660 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -9.385 -4.663 -0.648 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -9.459 -3.214 -1.840 1.00 0.00 H +ATOM 21 C ALA A 2 -7.038 -2.855 -2.969 1.00 0.00 C +ATOM 22 O ALA A 2 -7.877 -2.320 -3.752 1.00 0.00 O +ATOM 23 N ASP A 3 -5.908 -2.666 -2.846 1.00 0.00 N +ATOM 24 H ASP A 3 -5.098 -3.385 -2.446 1.00 0.00 H +ATOM 25 CA ASP A 3 -5.179 -1.508 -3.289 1.00 0.00 C +ATOM 26 HA ASP A 3 -5.269 -1.364 -4.373 1.00 0.00 H +ATOM 27 CB ASP A 3 -5.769 -0.224 -2.609 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -5.360 0.686 -3.213 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -6.812 -0.259 -2.783 1.00 0.00 H +ATOM 30 CG ASP A 3 -5.662 -0.112 -1.134 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -5.946 -0.979 -0.359 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -5.509 1.167 -0.777 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -5.476 1.175 0.428 1.00 0.00 H +ATOM 34 C ASP A 3 -3.834 -1.611 -2.894 1.00 0.00 C +ATOM 35 O ASP A 3 -3.389 -1.670 -1.720 1.00 0.00 O +ATOM 36 N GLU A 4 -2.929 -1.799 -3.835 1.00 0.00 N +ATOM 37 H GLU A 4 -3.029 -1.557 -4.779 1.00 0.00 H +ATOM 38 CA GLU A 4 -1.565 -2.027 -3.681 1.00 0.00 C +ATOM 39 HA GLU A 4 -1.135 -1.747 -2.802 1.00 0.00 H +ATOM 40 CB GLU A 4 -1.289 -3.583 -3.849 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -1.979 -3.996 -4.548 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -0.396 -3.821 -4.283 1.00 0.00 H +ATOM 43 CG GLU A 4 -1.124 -4.423 -2.572 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -0.733 -5.487 -2.783 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -0.367 -4.020 -1.850 1.00 0.00 H +ATOM 46 CD GLU A 4 -2.355 -4.592 -1.692 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -2.377 -4.743 -0.469 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.597 -4.576 -2.297 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.416 -4.753 -1.709 1.00 0.00 H +ATOM 50 C GLU A 4 -0.755 -1.252 -4.753 1.00 0.00 C +ATOM 51 O GLU A 4 -0.755 -1.705 -5.901 1.00 0.00 O +HETATM 52 N LYN A 5 -0.127 -0.138 -4.530 1.00 0.00 N +HETATM 53 H LYN A 5 0.464 0.009 -5.288 1.00 0.00 H +HETATM 54 CA LYN A 5 -0.248 0.871 -3.493 1.00 0.00 C +HETATM 55 HA LYN A 5 0.404 1.722 -3.924 1.00 0.00 H +HETATM 56 CB LYN A 5 -1.668 1.592 -3.607 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -1.954 1.774 -4.561 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -2.404 0.951 -2.991 1.00 0.00 H +HETATM 59 CG LYN A 5 -1.842 2.868 -2.771 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -1.525 2.554 -1.671 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.326 3.696 -3.314 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.295 3.452 -2.796 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.433 3.760 -3.811 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -3.979 2.701 -2.654 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.441 4.681 -1.949 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -2.903 4.838 -0.997 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -3.276 5.555 -2.723 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.858 4.864 -1.495 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -5.232 4.220 -0.718 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -5.441 4.932 -2.394 1.00 0.00 H +HETATM 71 C LYN A 5 0.010 0.356 -2.066 1.00 0.00 C +HETATM 72 O LYN A 5 -0.863 0.190 -1.280 1.00 0.00 O +ATOM 73 N ALA A 6 1.302 0.259 -1.695 1.00 0.00 N +ATOM 74 H ALA A 6 1.479 -0.157 -0.859 1.00 0.00 H +ATOM 75 CA ALA A 6 2.483 1.046 -2.083 1.00 0.00 C +ATOM 76 HA ALA A 6 3.078 0.650 -1.279 1.00 0.00 H +ATOM 77 CB ALA A 6 2.899 0.815 -3.469 1.00 0.00 C +ATOM 78 HB1 ALA A 6 2.926 1.523 -4.341 1.00 0.00 H +ATOM 79 HB2 ALA A 6 4.013 0.822 -3.453 1.00 0.00 H +ATOM 80 HB3 ALA A 6 2.222 -0.100 -3.885 1.00 0.00 H +ATOM 81 C ALA A 6 2.189 2.561 -1.745 1.00 0.00 C +ATOM 82 O ALA A 6 2.774 3.482 -2.254 1.00 0.00 O +ATOM 83 N ALA A 7 1.292 2.750 -0.838 1.00 0.00 N +ATOM 84 H ALA A 7 0.749 1.979 -0.462 1.00 0.00 H +ATOM 85 CA ALA A 7 0.746 3.976 0.021 1.00 0.00 C +ATOM 86 HA ALA A 7 1.428 4.162 0.789 1.00 0.00 H +ATOM 87 CB ALA A 7 0.466 5.131 -1.100 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -0.430 4.975 -1.486 1.00 0.00 H +ATOM 89 HB2 ALA A 7 0.605 6.062 -0.549 1.00 0.00 H +ATOM 90 HB3 ALA A 7 1.025 4.969 -2.039 1.00 0.00 H +ATOM 91 C ALA A 7 -0.427 3.395 0.890 1.00 0.00 C +ATOM 92 O ALA A 7 -1.471 3.941 0.807 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.378 2.245 1.112 1.00 0.00 O +TER 94 ALA A 7 +ATOM 95 N ALA B 1 -2.902 1.762 0.336 1.00 0.00 N +ATOM 96 H ALA B 1 -1.970 1.557 -0.047 1.00 0.00 H +ATOM 97 H2 ALA B 1 -2.941 2.669 0.526 1.00 0.00 H +ATOM 98 H3 ALA B 1 -3.691 1.491 -0.237 1.00 0.00 H +ATOM 99 CA ALA B 1 -2.828 1.221 1.716 1.00 0.00 C +ATOM 100 HA ALA B 1 -2.038 1.765 2.384 1.00 0.00 H +ATOM 101 CB ALA B 1 -4.194 1.349 2.399 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -4.836 0.755 1.869 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -4.405 0.994 3.473 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -4.696 2.309 2.317 1.00 0.00 H +ATOM 105 C ALA B 1 -2.375 -0.189 1.697 1.00 0.00 C +ATOM 106 O ALA B 1 -3.108 -1.166 1.952 1.00 0.00 O +ATOM 107 N ALA B 2 -1.039 -0.417 1.550 1.00 0.00 N +ATOM 108 H ALA B 2 -0.522 0.404 1.238 1.00 0.00 H +ATOM 109 CA ALA B 2 -0.428 -1.708 1.919 1.00 0.00 C +ATOM 110 HA ALA B 2 -0.969 -2.138 2.614 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.437 -2.677 0.719 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.299 -3.683 1.027 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.166 -2.565 0.020 1.00 0.00 H +ATOM 114 HB3 ALA B 2 0.401 -2.527 0.068 1.00 0.00 H +ATOM 115 C ALA B 2 1.024 -1.555 2.244 1.00 0.00 C +ATOM 116 O ALA B 2 1.717 -0.751 1.692 1.00 0.00 O +ATOM 117 N ASP B 3 1.669 -2.298 3.181 1.00 0.00 N +ATOM 118 H ASP B 3 1.020 -2.918 3.766 1.00 0.00 H +ATOM 119 CA ASP B 3 3.152 -2.361 3.623 1.00 0.00 C +ATOM 120 HA ASP B 3 3.218 -1.368 4.020 1.00 0.00 H +ATOM 121 CB ASP B 3 3.343 -3.229 4.842 1.00 0.00 C +ATOM 122 HB2 ASP B 3 3.032 -4.244 4.527 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.426 -3.125 5.193 1.00 0.00 H +ATOM 124 CG ASP B 3 2.254 -3.149 6.005 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.539 -2.871 7.129 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.050 -3.661 5.604 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.273 -3.364 6.178 1.00 0.00 H +ATOM 128 C ASP B 3 4.052 -2.668 2.543 1.00 0.00 C +ATOM 129 O ASP B 3 4.743 -3.677 2.502 1.00 0.00 O +ATOM 130 N GLU B 4 4.347 -1.771 1.581 1.00 0.00 N +ATOM 131 H GLU B 4 3.779 -1.040 1.872 1.00 0.00 H +ATOM 132 CA GLU B 4 4.774 -1.862 0.182 1.00 0.00 C +ATOM 133 HA GLU B 4 5.524 -2.641 0.060 1.00 0.00 H +ATOM 134 CB GLU B 4 3.525 -2.328 -0.626 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.145 -3.250 -0.165 1.00 0.00 H +ATOM 136 HB3 GLU B 4 2.796 -1.574 -0.704 1.00 0.00 H +ATOM 137 CG GLU B 4 3.877 -2.845 -2.025 1.00 0.00 C +ATOM 138 HG2 GLU B 4 3.795 -1.928 -2.572 1.00 0.00 H +ATOM 139 HG3 GLU B 4 4.818 -3.508 -2.005 1.00 0.00 H +ATOM 140 CD GLU B 4 2.678 -3.533 -2.677 1.00 0.00 C +ATOM 141 OE1 GLU B 4 2.710 -4.568 -3.018 1.00 0.00 O +ATOM 142 OE2 GLU B 4 1.614 -2.681 -2.851 1.00 0.00 O +ATOM 143 HE2 GLU B 4 0.935 -3.094 -2.886 1.00 0.00 H +ATOM 144 C GLU B 4 5.367 -0.747 -0.400 1.00 0.00 C +ATOM 145 O GLU B 4 5.994 -0.870 -1.500 1.00 0.00 O +HETATM 146 N LYN B 5 5.350 0.625 -0.012 1.00 0.00 N +HETATM 147 H LYN B 5 5.124 1.271 -0.836 1.00 0.00 H +HETATM 148 CA LYN B 5 5.205 1.225 1.339 1.00 0.00 C +HETATM 149 HA LYN B 5 5.607 2.211 1.358 1.00 0.00 H +HETATM 150 CB LYN B 5 3.794 1.297 1.792 1.00 0.00 C +HETATM 151 HB2 LYN B 5 3.192 1.710 1.105 1.00 0.00 H +HETATM 152 HB3 LYN B 5 3.394 0.479 2.406 1.00 0.00 H +HETATM 153 CG LYN B 5 3.673 2.429 2.893 1.00 0.00 C +HETATM 154 HG2 LYN B 5 4.513 2.530 3.646 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.585 3.342 2.435 1.00 0.00 H +HETATM 156 CD LYN B 5 2.404 2.468 3.571 1.00 0.00 C +HETATM 157 HD2 LYN B 5 1.760 1.946 2.937 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.377 1.696 4.500 1.00 0.00 H +HETATM 159 CE LYN B 5 1.767 3.719 3.963 1.00 0.00 C +HETATM 160 HE2 LYN B 5 2.249 4.051 4.969 1.00 0.00 H +HETATM 161 HE3 LYN B 5 1.531 4.472 3.340 1.00 0.00 H +HETATM 162 NZ LYN B 5 0.318 3.363 4.183 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 -0.371 3.652 3.566 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 0.020 3.974 4.874 1.00 0.00 H +HETATM 165 C LYN B 5 6.247 0.630 2.390 1.00 0.00 C +HETATM 166 O LYN B 5 5.786 0.010 3.284 1.00 0.00 O +ATOM 167 N ALA B 6 7.567 1.072 2.363 1.00 0.00 N +ATOM 168 H ALA B 6 8.037 0.809 3.260 1.00 0.00 H +ATOM 169 CA ALA B 6 8.593 1.552 1.380 1.00 0.00 C +ATOM 170 HA ALA B 6 9.345 2.021 1.967 1.00 0.00 H +ATOM 171 CB ALA B 6 8.987 0.569 0.322 1.00 0.00 C +ATOM 172 HB1 ALA B 6 8.808 -0.428 0.321 1.00 0.00 H +ATOM 173 HB2 ALA B 6 8.456 0.626 -0.637 1.00 0.00 H +ATOM 174 HB3 ALA B 6 10.068 0.855 -0.026 1.00 0.00 H +ATOM 175 C ALA B 6 8.093 2.904 0.869 1.00 0.00 C +ATOM 176 O ALA B 6 8.314 3.033 -0.330 1.00 0.00 O +ATOM 177 N ALA B 7 7.517 3.781 1.507 1.00 0.00 N +ATOM 178 H ALA B 7 7.663 3.576 2.411 1.00 0.00 H +ATOM 179 CA ALA B 7 7.100 5.142 1.291 1.00 0.00 C +ATOM 180 HA ALA B 7 7.921 5.557 0.627 1.00 0.00 H +ATOM 181 CB ALA B 7 5.769 5.125 0.586 1.00 0.00 C +ATOM 182 HB1 ALA B 7 5.143 5.005 1.287 1.00 0.00 H +ATOM 183 HB2 ALA B 7 5.495 6.075 0.161 1.00 0.00 H +ATOM 184 HB3 ALA B 7 5.681 4.316 -0.264 1.00 0.00 H +ATOM 185 C ALA B 7 7.092 6.050 2.632 1.00 0.00 C +ATOM 186 O ALA B 7 6.494 5.561 3.648 1.00 0.00 O +ATOM 187 OXT ALA B 7 7.621 7.081 2.557 1.00 0.00 O +TER 188 ALA B 7 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -4.027 -3.192 0.409 1.00 0.00 N +ATOM 2 H ALA A 1 -3.529 -3.411 -0.466 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.282 -3.010 1.071 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.629 -2.475 0.111 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.850 -4.257 0.854 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.179 -5.041 0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.494 -4.015 2.227 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.331 -3.257 2.095 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.796 -3.501 3.052 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.887 -4.933 2.634 1.00 0.00 H +ATOM 11 C ALA A 1 -5.892 -4.637 -0.183 1.00 0.00 C +ATOM 12 O ALA A 1 -5.710 -5.770 -0.805 1.00 0.00 O +ATOM 13 N ALA A 2 -6.848 -3.788 -0.579 1.00 0.00 N +ATOM 14 H ALA A 2 -6.962 -2.870 -0.127 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.532 -3.980 -1.872 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.425 -5.019 -2.211 1.00 0.00 H +ATOM 17 CB ALA A 2 -9.079 -3.770 -1.732 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -9.576 -3.928 -2.620 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -9.458 -4.315 -0.787 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -9.231 -2.824 -1.378 1.00 0.00 H +ATOM 21 C ALA A 2 -6.965 -3.035 -3.017 1.00 0.00 C +ATOM 22 O ALA A 2 -7.789 -2.597 -3.806 1.00 0.00 O +ATOM 23 N ASP A 3 -5.801 -2.646 -3.008 1.00 0.00 N +ATOM 24 H ASP A 3 -5.116 -3.153 -2.412 1.00 0.00 H +ATOM 25 CA ASP A 3 -5.125 -1.406 -3.537 1.00 0.00 C +ATOM 26 HA ASP A 3 -5.228 -1.296 -4.605 1.00 0.00 H +ATOM 27 CB ASP A 3 -5.775 -0.228 -2.860 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -5.361 0.700 -3.202 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -6.848 -0.163 -2.987 1.00 0.00 H +ATOM 30 CG ASP A 3 -5.736 -0.103 -1.268 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -6.068 -0.897 -0.416 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -5.095 1.007 -0.811 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -4.915 0.983 0.237 1.00 0.00 H +ATOM 34 C ASP A 3 -3.572 -1.380 -3.158 1.00 0.00 C +ATOM 35 O ASP A 3 -3.156 -1.246 -2.004 1.00 0.00 O +ATOM 36 N GLU A 4 -2.683 -1.597 -4.178 1.00 0.00 N +ATOM 37 H GLU A 4 -3.163 -1.877 -5.057 1.00 0.00 H +ATOM 38 CA GLU A 4 -1.266 -1.872 -3.905 1.00 0.00 C +ATOM 39 HA GLU A 4 -0.942 -1.625 -2.958 1.00 0.00 H +ATOM 40 CB GLU A 4 -1.016 -3.442 -4.096 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -1.808 -3.733 -4.742 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -0.043 -3.489 -4.516 1.00 0.00 H +ATOM 43 CG GLU A 4 -0.982 -4.338 -2.882 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -0.667 -5.251 -3.242 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -0.198 -3.934 -2.272 1.00 0.00 H +ATOM 46 CD GLU A 4 -2.212 -4.491 -1.960 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -2.240 -4.790 -0.726 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.435 -4.153 -2.503 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.290 -4.273 -1.931 1.00 0.00 H +ATOM 50 C GLU A 4 -0.468 -1.017 -4.927 1.00 0.00 C +ATOM 51 O GLU A 4 -0.484 -1.451 -6.094 1.00 0.00 O +HETATM 52 N LYN A 5 0.075 0.171 -4.603 1.00 0.00 N +HETATM 53 H LYN A 5 0.777 0.362 -5.343 1.00 0.00 H +HETATM 54 CA LYN A 5 -0.034 1.075 -3.504 1.00 0.00 C +HETATM 55 HA LYN A 5 0.686 1.895 -3.684 1.00 0.00 H +HETATM 56 CB LYN A 5 -1.376 1.850 -3.673 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -1.703 1.979 -4.664 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -2.284 1.237 -3.305 1.00 0.00 H +HETATM 59 CG LYN A 5 -1.410 3.134 -2.922 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -1.120 3.209 -1.928 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -0.649 3.868 -3.338 1.00 0.00 H +HETATM 62 CD LYN A 5 -2.729 3.831 -3.167 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -2.964 4.231 -4.203 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -3.521 3.381 -2.705 1.00 0.00 H +HETATM 65 CE LYN A 5 -2.727 5.179 -2.446 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -2.595 5.081 -1.355 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.080 5.888 -2.841 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.049 5.843 -2.520 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -3.921 6.736 -2.928 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.245 6.080 -1.532 1.00 0.00 H +HETATM 71 C LYN A 5 0.208 0.506 -2.084 1.00 0.00 C +HETATM 72 O LYN A 5 -0.754 0.163 -1.301 1.00 0.00 O +ATOM 73 N ALA A 6 1.425 0.435 -1.604 1.00 0.00 N +ATOM 74 H ALA A 6 1.535 -0.081 -0.754 1.00 0.00 H +ATOM 75 CA ALA A 6 2.670 1.222 -1.928 1.00 0.00 C +ATOM 76 HA ALA A 6 3.259 0.865 -1.096 1.00 0.00 H +ATOM 77 CB ALA A 6 3.266 0.802 -3.189 1.00 0.00 C +ATOM 78 HB1 ALA A 6 4.387 0.889 -3.332 1.00 0.00 H +ATOM 79 HB2 ALA A 6 2.856 -0.208 -3.345 1.00 0.00 H +ATOM 80 HB3 ALA A 6 2.817 1.418 -3.946 1.00 0.00 H +ATOM 81 C ALA A 6 2.583 2.755 -1.622 1.00 0.00 C +ATOM 82 O ALA A 6 3.604 3.540 -1.680 1.00 0.00 O +ATOM 83 N ALA A 7 1.405 3.048 -1.089 1.00 0.00 N +ATOM 84 H ALA A 7 0.784 2.314 -1.052 1.00 0.00 H +ATOM 85 CA ALA A 7 1.051 3.937 -0.103 1.00 0.00 C +ATOM 86 HA ALA A 7 1.913 3.733 0.617 1.00 0.00 H +ATOM 87 CB ALA A 7 0.902 5.399 -0.628 1.00 0.00 C +ATOM 88 HB1 ALA A 7 0.183 5.318 -1.418 1.00 0.00 H +ATOM 89 HB2 ALA A 7 0.480 5.991 0.205 1.00 0.00 H +ATOM 90 HB3 ALA A 7 1.767 5.859 -1.049 1.00 0.00 H +ATOM 91 C ALA A 7 -0.344 3.386 0.545 1.00 0.00 C +ATOM 92 O ALA A 7 -1.410 4.075 0.602 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.238 2.228 0.959 1.00 0.00 O +TER 94 ALA A 7 +ATOM 95 N ALA B 1 -2.764 1.713 0.359 1.00 0.00 N +ATOM 96 H ALA B 1 -1.970 1.184 -0.073 1.00 0.00 H +ATOM 97 H2 ALA B 1 -2.563 2.665 0.349 1.00 0.00 H +ATOM 98 H3 ALA B 1 -3.665 1.530 -0.139 1.00 0.00 H +ATOM 99 CA ALA B 1 -2.860 1.243 1.741 1.00 0.00 C +ATOM 100 HA ALA B 1 -2.033 1.750 2.168 1.00 0.00 H +ATOM 101 CB ALA B 1 -4.216 1.533 2.351 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -5.058 0.961 1.909 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -4.160 1.397 3.400 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -4.437 2.682 2.253 1.00 0.00 H +ATOM 105 C ALA B 1 -2.335 -0.189 1.777 1.00 0.00 C +ATOM 106 O ALA B 1 -3.141 -1.066 2.105 1.00 0.00 O +ATOM 107 N ALA B 2 -1.002 -0.410 1.623 1.00 0.00 N +ATOM 108 H ALA B 2 -0.372 0.354 1.681 1.00 0.00 H +ATOM 109 CA ALA B 2 -0.337 -1.626 1.815 1.00 0.00 C +ATOM 110 HA ALA B 2 -0.886 -2.131 2.675 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.415 -2.521 0.593 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.121 -3.572 0.784 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.386 -2.599 0.176 1.00 0.00 H +ATOM 114 HB3 ALA B 2 0.348 -2.347 -0.122 1.00 0.00 H +ATOM 115 C ALA B 2 1.166 -1.452 2.115 1.00 0.00 C +ATOM 116 O ALA B 2 1.842 -0.724 1.331 1.00 0.00 O +ATOM 117 N ASP B 3 1.745 -2.101 3.156 1.00 0.00 N +ATOM 118 H ASP B 3 1.216 -2.576 3.823 1.00 0.00 H +ATOM 119 CA ASP B 3 3.224 -2.008 3.464 1.00 0.00 C +ATOM 120 HA ASP B 3 3.495 -0.980 3.605 1.00 0.00 H +ATOM 121 CB ASP B 3 3.594 -2.653 4.872 1.00 0.00 C +ATOM 122 HB2 ASP B 3 3.179 -3.679 4.876 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.709 -2.485 4.957 1.00 0.00 H +ATOM 124 CG ASP B 3 2.872 -2.004 6.043 1.00 0.00 C +ATOM 125 OD1 ASP B 3 3.427 -1.386 6.976 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.517 -2.400 6.139 1.00 0.00 O +ATOM 127 HD2 ASP B 3 1.085 -2.415 6.987 1.00 0.00 H +ATOM 128 C ASP B 3 4.128 -2.531 2.286 1.00 0.00 C +ATOM 129 O ASP B 3 4.588 -3.645 2.333 1.00 0.00 O +ATOM 130 N GLU B 4 4.423 -1.599 1.300 1.00 0.00 N +ATOM 131 H GLU B 4 3.901 -0.704 1.348 1.00 0.00 H +ATOM 132 CA GLU B 4 4.976 -1.812 0.025 1.00 0.00 C +ATOM 133 HA GLU B 4 5.802 -2.452 0.089 1.00 0.00 H +ATOM 134 CB GLU B 4 3.795 -2.415 -0.808 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.377 -3.254 -0.164 1.00 0.00 H +ATOM 136 HB3 GLU B 4 3.067 -1.572 -0.834 1.00 0.00 H +ATOM 137 CG GLU B 4 4.062 -2.817 -2.281 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.552 -2.030 -2.833 1.00 0.00 H +ATOM 139 HG3 GLU B 4 4.784 -3.648 -2.227 1.00 0.00 H +ATOM 140 CD GLU B 4 2.806 -3.438 -2.830 1.00 0.00 C +ATOM 141 OE1 GLU B 4 2.580 -4.689 -2.938 1.00 0.00 O +ATOM 142 OE2 GLU B 4 1.932 -2.520 -3.361 1.00 0.00 O +ATOM 143 HE2 GLU B 4 1.255 -2.793 -3.850 1.00 0.00 H +ATOM 144 C GLU B 4 5.622 -0.432 -0.516 1.00 0.00 C +ATOM 145 O GLU B 4 6.167 -0.460 -1.588 1.00 0.00 O +HETATM 146 N LYN B 5 5.589 0.800 0.025 1.00 0.00 N +HETATM 147 H LYN B 5 6.055 1.517 -0.496 1.00 0.00 H +HETATM 148 CA LYN B 5 5.483 1.274 1.334 1.00 0.00 C +HETATM 149 HA LYN B 5 5.949 2.267 1.484 1.00 0.00 H +HETATM 150 CB LYN B 5 4.035 1.566 1.744 1.00 0.00 C +HETATM 151 HB2 LYN B 5 3.528 1.878 0.859 1.00 0.00 H +HETATM 152 HB3 LYN B 5 3.609 0.620 2.172 1.00 0.00 H +HETATM 153 CG LYN B 5 3.786 2.554 2.940 1.00 0.00 C +HETATM 154 HG2 LYN B 5 4.375 2.335 3.742 1.00 0.00 H +HETATM 155 HG3 LYN B 5 4.024 3.626 2.622 1.00 0.00 H +HETATM 156 CD LYN B 5 2.274 2.336 3.297 1.00 0.00 C +HETATM 157 HD2 LYN B 5 1.633 1.966 2.409 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.122 1.481 3.883 1.00 0.00 H +HETATM 159 CE LYN B 5 1.728 3.638 4.030 1.00 0.00 C +HETATM 160 HE2 LYN B 5 1.824 3.406 5.084 1.00 0.00 H +HETATM 161 HE3 LYN B 5 2.290 4.488 3.601 1.00 0.00 H +HETATM 162 NZ LYN B 5 0.443 3.939 3.701 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.165 3.487 2.878 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 0.383 4.977 3.737 1.00 0.00 H +HETATM 165 C LYN B 5 6.385 0.639 2.433 1.00 0.00 C +HETATM 166 O LYN B 5 5.907 -0.027 3.254 1.00 0.00 O +ATOM 167 N ALA B 6 7.724 0.809 2.424 1.00 0.00 N +ATOM 168 H ALA B 6 8.185 0.342 3.147 1.00 0.00 H +ATOM 169 CA ALA B 6 8.646 1.408 1.404 1.00 0.00 C +ATOM 170 HA ALA B 6 9.533 1.723 1.891 1.00 0.00 H +ATOM 171 CB ALA B 6 9.090 0.282 0.512 1.00 0.00 C +ATOM 172 HB1 ALA B 6 9.397 -0.556 1.127 1.00 0.00 H +ATOM 173 HB2 ALA B 6 8.298 -0.118 -0.006 1.00 0.00 H +ATOM 174 HB3 ALA B 6 9.797 0.694 -0.251 1.00 0.00 H +ATOM 175 C ALA B 6 8.219 2.694 0.656 1.00 0.00 C +ATOM 176 O ALA B 6 8.153 2.673 -0.514 1.00 0.00 O +ATOM 177 N ALA B 7 7.946 3.758 1.437 1.00 0.00 N +ATOM 178 H ALA B 7 7.968 3.624 2.452 1.00 0.00 H +ATOM 179 CA ALA B 7 7.436 5.014 1.095 1.00 0.00 C +ATOM 180 HA ALA B 7 8.040 5.473 0.306 1.00 0.00 H +ATOM 181 CB ALA B 7 5.982 4.883 0.629 1.00 0.00 C +ATOM 182 HB1 ALA B 7 5.294 4.940 1.488 1.00 0.00 H +ATOM 183 HB2 ALA B 7 5.604 5.664 -0.065 1.00 0.00 H +ATOM 184 HB3 ALA B 7 5.815 3.901 0.170 1.00 0.00 H +ATOM 185 C ALA B 7 7.511 6.050 2.315 1.00 0.00 C +ATOM 186 O ALA B 7 7.569 5.576 3.464 1.00 0.00 O +ATOM 187 OXT ALA B 7 7.558 7.226 1.998 1.00 0.00 O +TER 188 ALA B 7 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -3.702 -2.625 0.852 1.00 0.00 N +ATOM 2 H ALA A 1 -2.889 -2.860 0.307 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.355 -2.112 1.655 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.298 -2.058 0.246 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.395 -3.880 1.324 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.575 -4.556 1.585 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.204 -3.632 2.610 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.777 -2.654 2.553 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.551 -3.611 3.498 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.982 -4.415 2.819 1.00 0.00 H +ATOM 11 C ALA A 1 -5.364 -4.486 0.327 1.00 0.00 C +ATOM 12 O ALA A 1 -5.370 -5.637 0.058 1.00 0.00 O +ATOM 13 N ALA A 2 -6.377 -3.658 -0.105 1.00 0.00 N +ATOM 14 H ALA A 2 -6.231 -2.707 -0.009 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.191 -4.046 -1.271 1.00 0.00 C +ATOM 16 HA ALA A 2 -6.826 -5.053 -1.565 1.00 0.00 H +ATOM 17 CB ALA A 2 -8.640 -4.180 -0.792 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -9.180 -5.063 -1.210 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.613 -4.228 0.277 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -9.120 -3.174 -0.981 1.00 0.00 H +ATOM 21 C ALA A 2 -6.812 -3.104 -2.446 1.00 0.00 C +ATOM 22 O ALA A 2 -7.690 -2.455 -3.052 1.00 0.00 O +ATOM 23 N ASP A 3 -5.486 -2.775 -2.553 1.00 0.00 N +ATOM 24 H ASP A 3 -4.780 -3.492 -2.170 1.00 0.00 H +ATOM 25 CA ASP A 3 -5.011 -1.474 -3.091 1.00 0.00 C +ATOM 26 HA ASP A 3 -5.167 -1.671 -4.165 1.00 0.00 H +ATOM 27 CB ASP A 3 -5.725 -0.223 -2.524 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -5.119 0.529 -3.006 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -6.701 -0.161 -2.897 1.00 0.00 H +ATOM 30 CG ASP A 3 -5.562 -0.039 -0.984 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -5.954 -0.895 -0.128 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -4.920 1.101 -0.575 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -4.977 1.182 0.367 1.00 0.00 H +ATOM 34 C ASP A 3 -3.470 -1.404 -2.841 1.00 0.00 C +ATOM 35 O ASP A 3 -3.005 -1.462 -1.720 1.00 0.00 O +ATOM 36 N GLU A 4 -2.711 -1.655 -3.909 1.00 0.00 N +ATOM 37 H GLU A 4 -3.072 -1.531 -4.831 1.00 0.00 H +ATOM 38 CA GLU A 4 -1.293 -1.932 -3.842 1.00 0.00 C +ATOM 39 HA GLU A 4 -0.937 -1.568 -2.915 1.00 0.00 H +ATOM 40 CB GLU A 4 -1.135 -3.417 -3.972 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -1.865 -3.784 -4.628 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -0.143 -3.521 -4.368 1.00 0.00 H +ATOM 43 CG GLU A 4 -1.151 -4.234 -2.716 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -0.830 -5.253 -2.952 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -0.417 -3.793 -1.967 1.00 0.00 H +ATOM 46 CD GLU A 4 -2.481 -4.494 -2.068 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -2.601 -4.316 -0.848 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.522 -4.763 -2.957 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.379 -4.571 -2.560 1.00 0.00 H +ATOM 50 C GLU A 4 -0.587 -1.116 -4.958 1.00 0.00 C +ATOM 51 O GLU A 4 -0.438 -1.582 -6.102 1.00 0.00 O +HETATM 52 N LYN A 5 -0.180 0.163 -4.807 1.00 0.00 N +HETATM 53 H LYN A 5 0.295 0.521 -5.663 1.00 0.00 H +HETATM 54 CA LYN A 5 -0.400 1.122 -3.731 1.00 0.00 C +HETATM 55 HA LYN A 5 0.305 1.852 -3.951 1.00 0.00 H +HETATM 56 CB LYN A 5 -1.809 1.807 -3.921 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -2.061 1.929 -4.994 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -2.479 1.170 -3.347 1.00 0.00 H +HETATM 59 CG LYN A 5 -1.813 3.219 -3.333 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -1.295 3.068 -2.394 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.239 3.825 -4.051 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.147 3.923 -3.178 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.651 3.952 -4.108 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -3.756 3.344 -2.469 1.00 0.00 H +HETATM 65 CE LYN A 5 -2.826 5.404 -2.765 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -2.003 5.329 -2.088 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.498 6.094 -3.555 1.00 0.00 H +HETATM 68 NZ LYN A 5 -3.916 6.057 -1.996 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -3.519 6.861 -1.591 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.116 5.554 -1.179 1.00 0.00 H +HETATM 71 C LYN A 5 -0.082 0.621 -2.284 1.00 0.00 C +HETATM 72 O LYN A 5 -0.984 0.370 -1.475 1.00 0.00 O +ATOM 73 N ALA A 6 1.170 0.414 -1.882 1.00 0.00 N +ATOM 74 H ALA A 6 1.268 -0.020 -0.941 1.00 0.00 H +ATOM 75 CA ALA A 6 2.368 1.088 -2.348 1.00 0.00 C +ATOM 76 HA ALA A 6 3.162 0.807 -1.672 1.00 0.00 H +ATOM 77 CB ALA A 6 2.874 0.575 -3.700 1.00 0.00 C +ATOM 78 HB1 ALA A 6 3.932 0.632 -3.836 1.00 0.00 H +ATOM 79 HB2 ALA A 6 2.742 -0.505 -3.803 1.00 0.00 H +ATOM 80 HB3 ALA A 6 2.315 1.013 -4.516 1.00 0.00 H +ATOM 81 C ALA A 6 2.322 2.661 -2.195 1.00 0.00 C +ATOM 82 O ALA A 6 2.829 3.450 -2.973 1.00 0.00 O +ATOM 83 N ALA A 7 1.606 2.911 -1.091 1.00 0.00 N +ATOM 84 H ALA A 7 1.258 2.084 -0.602 1.00 0.00 H +ATOM 85 CA ALA A 7 1.325 4.119 -0.329 1.00 0.00 C +ATOM 86 HA ALA A 7 2.127 4.170 0.425 1.00 0.00 H +ATOM 87 CB ALA A 7 1.187 5.286 -1.246 1.00 0.00 C +ATOM 88 HB1 ALA A 7 0.595 5.084 -2.141 1.00 0.00 H +ATOM 89 HB2 ALA A 7 0.611 6.107 -0.733 1.00 0.00 H +ATOM 90 HB3 ALA A 7 2.172 5.661 -1.497 1.00 0.00 H +ATOM 91 C ALA A 7 0.097 3.757 0.543 1.00 0.00 C +ATOM 92 O ALA A 7 -0.953 4.452 0.405 1.00 0.00 O +ATOM 93 OXT ALA A 7 0.081 2.570 0.986 1.00 0.00 O +TER 94 ALA A 7 +ATOM 95 N ALA B 1 -2.398 1.988 0.484 1.00 0.00 N +ATOM 96 H ALA B 1 -1.472 1.696 0.038 1.00 0.00 H +ATOM 97 H2 ALA B 1 -2.454 3.045 0.436 1.00 0.00 H +ATOM 98 H3 ALA B 1 -3.147 1.743 -0.154 1.00 0.00 H +ATOM 99 CA ALA B 1 -2.386 1.436 1.885 1.00 0.00 C +ATOM 100 HA ALA B 1 -1.630 2.023 2.339 1.00 0.00 H +ATOM 101 CB ALA B 1 -3.779 1.667 2.577 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -4.528 0.957 2.259 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -3.631 1.492 3.634 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -4.187 2.640 2.501 1.00 0.00 H +ATOM 105 C ALA B 1 -1.979 -0.040 1.969 1.00 0.00 C +ATOM 106 O ALA B 1 -2.678 -0.896 2.580 1.00 0.00 O +ATOM 107 N ALA B 2 -0.746 -0.328 1.567 1.00 0.00 N +ATOM 108 H ALA B 2 -0.178 0.420 1.148 1.00 0.00 H +ATOM 109 CA ALA B 2 -0.054 -1.572 1.757 1.00 0.00 C +ATOM 110 HA ALA B 2 -0.513 -2.091 2.638 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.135 -2.420 0.493 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.013 -3.431 0.820 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.145 -2.341 0.077 1.00 0.00 H +ATOM 114 HB3 ALA B 2 0.687 -2.169 -0.265 1.00 0.00 H +ATOM 115 C ALA B 2 1.377 -1.353 2.196 1.00 0.00 C +ATOM 116 O ALA B 2 1.897 -0.325 1.765 1.00 0.00 O +ATOM 117 N ASP B 3 1.944 -2.163 3.074 1.00 0.00 N +ATOM 118 H ASP B 3 1.313 -2.828 3.438 1.00 0.00 H +ATOM 119 CA ASP B 3 3.290 -2.219 3.644 1.00 0.00 C +ATOM 120 HA ASP B 3 3.462 -1.314 4.116 1.00 0.00 H +ATOM 121 CB ASP B 3 3.369 -3.275 4.773 1.00 0.00 C +ATOM 122 HB2 ASP B 3 3.260 -4.258 4.340 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.342 -3.132 5.305 1.00 0.00 H +ATOM 124 CG ASP B 3 2.202 -2.965 5.843 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.294 -2.236 6.777 1.00 0.00 O +ATOM 126 OD2 ASP B 3 0.997 -3.401 5.402 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.223 -3.168 5.876 1.00 0.00 H +ATOM 128 C ASP B 3 4.398 -2.390 2.570 1.00 0.00 C +ATOM 129 O ASP B 3 5.073 -3.437 2.498 1.00 0.00 O +ATOM 130 N GLU B 4 4.512 -1.406 1.725 1.00 0.00 N +ATOM 131 H GLU B 4 3.967 -0.537 1.916 1.00 0.00 H +ATOM 132 CA GLU B 4 5.006 -1.507 0.318 1.00 0.00 C +ATOM 133 HA GLU B 4 5.816 -2.198 0.149 1.00 0.00 H +ATOM 134 CB GLU B 4 3.730 -2.008 -0.510 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.201 -2.777 0.147 1.00 0.00 H +ATOM 136 HB3 GLU B 4 3.082 -1.196 -0.582 1.00 0.00 H +ATOM 137 CG GLU B 4 4.019 -2.730 -1.862 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.323 -2.085 -2.653 1.00 0.00 H +ATOM 139 HG3 GLU B 4 4.835 -3.454 -1.705 1.00 0.00 H +ATOM 140 CD GLU B 4 2.799 -3.383 -2.543 1.00 0.00 C +ATOM 141 OE1 GLU B 4 2.813 -4.556 -2.728 1.00 0.00 O +ATOM 142 OE2 GLU B 4 1.731 -2.590 -2.850 1.00 0.00 O +ATOM 143 HE2 GLU B 4 0.997 -3.057 -3.325 1.00 0.00 H +ATOM 144 C GLU B 4 5.573 -0.231 -0.369 1.00 0.00 C +ATOM 145 O GLU B 4 5.952 -0.242 -1.542 1.00 0.00 O +HETATM 146 N LYN B 5 5.598 0.986 0.147 1.00 0.00 N +HETATM 147 H LYN B 5 5.992 1.704 -0.428 1.00 0.00 H +HETATM 148 CA LYN B 5 5.449 1.522 1.534 1.00 0.00 C +HETATM 149 HA LYN B 5 5.689 2.547 1.382 1.00 0.00 H +HETATM 150 CB LYN B 5 3.990 1.643 2.025 1.00 0.00 C +HETATM 151 HB2 LYN B 5 3.329 1.506 1.182 1.00 0.00 H +HETATM 152 HB3 LYN B 5 3.789 0.882 2.726 1.00 0.00 H +HETATM 153 CG LYN B 5 3.707 3.054 2.691 1.00 0.00 C +HETATM 154 HG2 LYN B 5 4.532 3.228 3.376 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.610 3.828 1.977 1.00 0.00 H +HETATM 156 CD LYN B 5 2.306 2.979 3.367 1.00 0.00 C +HETATM 157 HD2 LYN B 5 1.695 2.170 2.946 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.492 2.832 4.438 1.00 0.00 H +HETATM 159 CE LYN B 5 1.552 4.224 3.428 1.00 0.00 C +HETATM 160 HE2 LYN B 5 2.049 4.896 4.119 1.00 0.00 H +HETATM 161 HE3 LYN B 5 1.536 4.653 2.455 1.00 0.00 H +HETATM 162 NZ LYN B 5 0.131 3.978 3.930 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 -0.308 3.711 3.057 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.169 4.928 4.016 1.00 0.00 H +HETATM 165 C LYN B 5 6.424 1.021 2.714 1.00 0.00 C +HETATM 166 O LYN B 5 5.938 0.593 3.770 1.00 0.00 O +ATOM 167 N ALA B 6 7.757 1.059 2.662 1.00 0.00 N +ATOM 168 H ALA B 6 8.216 0.680 3.539 1.00 0.00 H +ATOM 169 CA ALA B 6 8.672 1.319 1.551 1.00 0.00 C +ATOM 170 HA ALA B 6 9.618 1.533 1.985 1.00 0.00 H +ATOM 171 CB ALA B 6 8.936 -0.041 0.859 1.00 0.00 C +ATOM 172 HB1 ALA B 6 9.257 -0.787 1.562 1.00 0.00 H +ATOM 173 HB2 ALA B 6 8.038 -0.381 0.308 1.00 0.00 H +ATOM 174 HB3 ALA B 6 9.797 0.054 0.135 1.00 0.00 H +ATOM 175 C ALA B 6 8.464 2.668 0.645 1.00 0.00 C +ATOM 176 O ALA B 6 8.900 2.773 -0.497 1.00 0.00 O +ATOM 177 N ALA B 7 7.905 3.739 1.227 1.00 0.00 N +ATOM 178 H ALA B 7 7.646 3.637 2.199 1.00 0.00 H +ATOM 179 CA ALA B 7 7.529 5.075 0.696 1.00 0.00 C +ATOM 180 HA ALA B 7 8.467 5.430 0.145 1.00 0.00 H +ATOM 181 CB ALA B 7 6.297 5.046 -0.273 1.00 0.00 C +ATOM 182 HB1 ALA B 7 5.412 4.748 0.331 1.00 0.00 H +ATOM 183 HB2 ALA B 7 6.248 6.021 -0.733 1.00 0.00 H +ATOM 184 HB3 ALA B 7 6.444 4.294 -1.067 1.00 0.00 H +ATOM 185 C ALA B 7 7.239 6.016 1.815 1.00 0.00 C +ATOM 186 O ALA B 7 6.927 5.461 2.889 1.00 0.00 O +ATOM 187 OXT ALA B 7 7.252 7.242 1.541 1.00 0.00 O +TER 188 ALA B 7 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -3.933 -2.767 1.005 1.00 0.00 N +ATOM 2 H ALA A 1 -3.607 -3.226 0.174 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.162 -2.549 1.578 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.414 -1.881 0.757 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.908 -3.644 1.711 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.315 -4.288 2.354 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.755 -2.801 2.721 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.351 -2.082 2.196 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.123 -2.351 3.527 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.431 -3.381 3.283 1.00 0.00 H +ATOM 11 C ALA A 1 -5.701 -4.415 0.649 1.00 0.00 C +ATOM 12 O ALA A 1 -5.493 -5.621 0.487 1.00 0.00 O +ATOM 13 N ALA A 2 -6.582 -3.738 -0.097 1.00 0.00 N +ATOM 14 H ALA A 2 -6.715 -2.784 0.085 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.158 -4.351 -1.294 1.00 0.00 C +ATOM 16 HA ALA A 2 -6.622 -5.256 -1.672 1.00 0.00 H +ATOM 17 CB ALA A 2 -8.658 -4.625 -0.996 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -9.087 -5.006 -1.882 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.805 -5.222 -0.134 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -9.104 -3.662 -0.853 1.00 0.00 H +ATOM 21 C ALA A 2 -6.874 -3.296 -2.395 1.00 0.00 C +ATOM 22 O ALA A 2 -7.691 -3.113 -3.288 1.00 0.00 O +ATOM 23 N ASP A 3 -5.660 -2.736 -2.313 1.00 0.00 N +ATOM 24 H ASP A 3 -5.052 -3.263 -1.652 1.00 0.00 H +ATOM 25 CA ASP A 3 -5.062 -1.680 -3.037 1.00 0.00 C +ATOM 26 HA ASP A 3 -5.339 -1.695 -4.117 1.00 0.00 H +ATOM 27 CB ASP A 3 -5.561 -0.337 -2.536 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -5.100 0.536 -3.106 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -6.626 -0.365 -2.747 1.00 0.00 H +ATOM 30 CG ASP A 3 -5.375 -0.182 -1.067 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -5.902 -0.802 -0.124 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -4.478 0.823 -0.809 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -3.977 0.811 0.036 1.00 0.00 H +ATOM 34 C ASP A 3 -3.585 -1.643 -2.798 1.00 0.00 C +ATOM 35 O ASP A 3 -3.180 -1.672 -1.642 1.00 0.00 O +ATOM 36 N GLU A 4 -2.836 -1.741 -3.869 1.00 0.00 N +ATOM 37 H GLU A 4 -3.130 -1.640 -4.814 1.00 0.00 H +ATOM 38 CA GLU A 4 -1.385 -1.879 -3.839 1.00 0.00 C +ATOM 39 HA GLU A 4 -0.911 -1.586 -2.918 1.00 0.00 H +ATOM 40 CB GLU A 4 -1.151 -3.375 -4.060 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -1.736 -3.713 -4.920 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -0.133 -3.444 -4.402 1.00 0.00 H +ATOM 43 CG GLU A 4 -1.171 -4.290 -2.772 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -0.771 -5.258 -3.061 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -0.375 -3.896 -2.057 1.00 0.00 H +ATOM 46 CD GLU A 4 -2.472 -4.562 -2.043 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -2.588 -4.508 -0.804 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.557 -4.550 -2.863 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.390 -4.495 -2.433 1.00 0.00 H +ATOM 50 C GLU A 4 -0.705 -1.018 -4.971 1.00 0.00 C +ATOM 51 O GLU A 4 -0.690 -1.352 -6.134 1.00 0.00 O +HETATM 52 N LYN A 5 -0.232 0.209 -4.699 1.00 0.00 N +HETATM 53 H LYN A 5 0.215 0.576 -5.549 1.00 0.00 H +HETATM 54 CA LYN A 5 -0.392 1.089 -3.529 1.00 0.00 C +HETATM 55 HA LYN A 5 0.186 1.976 -3.697 1.00 0.00 H +HETATM 56 CB LYN A 5 -1.854 1.633 -3.556 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -2.122 1.935 -4.623 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -2.519 0.899 -3.226 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.031 2.862 -2.715 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -1.987 2.651 -1.610 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.206 3.523 -2.906 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.378 3.525 -3.049 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.369 3.825 -4.117 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.283 2.960 -2.753 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.412 4.876 -2.263 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -3.140 4.619 -1.235 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.747 5.575 -2.800 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.746 5.416 -2.188 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.696 5.968 -1.299 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -5.363 4.675 -2.173 1.00 0.00 H +HETATM 71 C LYN A 5 0.023 0.460 -2.096 1.00 0.00 C +HETATM 72 O LYN A 5 -0.843 0.269 -1.246 1.00 0.00 O +ATOM 73 N ALA A 6 1.296 0.270 -1.829 1.00 0.00 N +ATOM 74 H ALA A 6 1.408 -0.220 -0.960 1.00 0.00 H +ATOM 75 CA ALA A 6 2.492 0.963 -2.365 1.00 0.00 C +ATOM 76 HA ALA A 6 3.315 0.477 -1.789 1.00 0.00 H +ATOM 77 CB ALA A 6 2.715 0.647 -3.796 1.00 0.00 C +ATOM 78 HB1 ALA A 6 3.805 0.444 -4.008 1.00 0.00 H +ATOM 79 HB2 ALA A 6 2.179 -0.238 -4.111 1.00 0.00 H +ATOM 80 HB3 ALA A 6 2.378 1.462 -4.431 1.00 0.00 H +ATOM 81 C ALA A 6 2.529 2.487 -2.058 1.00 0.00 C +ATOM 82 O ALA A 6 3.450 3.231 -2.398 1.00 0.00 O +ATOM 83 N ALA A 7 1.484 2.966 -1.418 1.00 0.00 N +ATOM 84 H ALA A 7 0.837 2.266 -1.128 1.00 0.00 H +ATOM 85 CA ALA A 7 1.237 4.184 -0.588 1.00 0.00 C +ATOM 86 HA ALA A 7 2.139 4.289 -0.025 1.00 0.00 H +ATOM 87 CB ALA A 7 1.022 5.414 -1.439 1.00 0.00 C +ATOM 88 HB1 ALA A 7 0.554 5.189 -2.337 1.00 0.00 H +ATOM 89 HB2 ALA A 7 0.600 6.248 -0.857 1.00 0.00 H +ATOM 90 HB3 ALA A 7 2.036 5.686 -1.741 1.00 0.00 H +ATOM 91 C ALA A 7 0.073 3.745 0.373 1.00 0.00 C +ATOM 92 O ALA A 7 -0.988 4.340 0.543 1.00 0.00 O +ATOM 93 OXT ALA A 7 0.175 2.564 0.781 1.00 0.00 O +TER 94 ALA A 7 +ATOM 95 N ALA B 1 -2.291 1.807 0.641 1.00 0.00 N +ATOM 96 H ALA B 1 -1.689 1.211 0.012 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.884 2.748 0.567 1.00 0.00 H +ATOM 98 H3 ALA B 1 -3.210 1.786 0.302 1.00 0.00 H +ATOM 99 CA ALA B 1 -2.108 1.433 2.103 1.00 0.00 C +ATOM 100 HA ALA B 1 -1.191 1.858 2.555 1.00 0.00 H +ATOM 101 CB ALA B 1 -3.324 1.940 2.848 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -4.255 1.563 2.355 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -3.412 1.540 3.890 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -3.320 3.057 2.888 1.00 0.00 H +ATOM 105 C ALA B 1 -1.893 -0.052 2.199 1.00 0.00 C +ATOM 106 O ALA B 1 -2.872 -0.779 2.413 1.00 0.00 O +ATOM 107 N ALA B 2 -0.678 -0.488 1.911 1.00 0.00 N +ATOM 108 H ALA B 2 0.051 0.223 1.830 1.00 0.00 H +ATOM 109 CA ALA B 2 -0.114 -1.871 1.849 1.00 0.00 C +ATOM 110 HA ALA B 2 -0.571 -2.505 2.472 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.382 -2.454 0.505 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.272 -3.595 0.586 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.385 -2.210 0.124 1.00 0.00 H +ATOM 114 HB3 ALA B 2 0.371 -2.150 -0.270 1.00 0.00 H +ATOM 115 C ALA B 2 1.420 -1.776 2.167 1.00 0.00 C +ATOM 116 O ALA B 2 1.973 -0.763 1.718 1.00 0.00 O +ATOM 117 N ASP B 3 2.029 -2.769 2.824 1.00 0.00 N +ATOM 118 H ASP B 3 1.475 -3.555 3.049 1.00 0.00 H +ATOM 119 CA ASP B 3 3.446 -2.642 3.345 1.00 0.00 C +ATOM 120 HA ASP B 3 3.496 -1.631 3.742 1.00 0.00 H +ATOM 121 CB ASP B 3 3.679 -3.761 4.375 1.00 0.00 C +ATOM 122 HB2 ASP B 3 3.744 -4.786 4.023 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.554 -3.595 4.930 1.00 0.00 H +ATOM 124 CG ASP B 3 2.522 -3.686 5.395 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.643 -3.099 6.464 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.430 -4.433 5.034 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.731 -4.362 5.681 1.00 0.00 H +ATOM 128 C ASP B 3 4.493 -2.800 2.237 1.00 0.00 C +ATOM 129 O ASP B 3 5.140 -3.850 2.006 1.00 0.00 O +ATOM 130 N GLU B 4 4.576 -1.746 1.419 1.00 0.00 N +ATOM 131 H GLU B 4 4.003 -0.932 1.649 1.00 0.00 H +ATOM 132 CA GLU B 4 5.053 -1.812 0.017 1.00 0.00 C +ATOM 133 HA GLU B 4 5.915 -2.451 -0.022 1.00 0.00 H +ATOM 134 CB GLU B 4 3.901 -2.519 -0.768 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.637 -3.472 -0.356 1.00 0.00 H +ATOM 136 HB3 GLU B 4 3.054 -1.906 -0.632 1.00 0.00 H +ATOM 137 CG GLU B 4 3.955 -2.825 -2.285 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.391 -1.940 -2.761 1.00 0.00 H +ATOM 139 HG3 GLU B 4 4.669 -3.640 -2.430 1.00 0.00 H +ATOM 140 CD GLU B 4 2.619 -3.335 -2.790 1.00 0.00 C +ATOM 141 OE1 GLU B 4 2.124 -4.473 -2.567 1.00 0.00 O +ATOM 142 OE2 GLU B 4 1.859 -2.460 -3.427 1.00 0.00 O +ATOM 143 HE2 GLU B 4 0.952 -2.786 -3.436 1.00 0.00 H +ATOM 144 C GLU B 4 5.553 -0.433 -0.560 1.00 0.00 C +ATOM 145 O GLU B 4 5.855 -0.432 -1.736 1.00 0.00 O +HETATM 146 N LYN B 5 5.528 0.723 0.103 1.00 0.00 N +HETATM 147 H LYN B 5 5.775 1.455 -0.580 1.00 0.00 H +HETATM 148 CA LYN B 5 5.311 1.104 1.494 1.00 0.00 C +HETATM 149 HA LYN B 5 5.490 2.178 1.299 1.00 0.00 H +HETATM 150 CB LYN B 5 3.874 1.290 2.046 1.00 0.00 C +HETATM 151 HB2 LYN B 5 3.203 1.335 1.113 1.00 0.00 H +HETATM 152 HB3 LYN B 5 3.664 0.427 2.745 1.00 0.00 H +HETATM 153 CG LYN B 5 3.551 2.600 2.890 1.00 0.00 C +HETATM 154 HG2 LYN B 5 4.199 2.526 3.766 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.828 3.492 2.303 1.00 0.00 H +HETATM 156 CD LYN B 5 2.068 2.561 3.350 1.00 0.00 C +HETATM 157 HD2 LYN B 5 1.461 2.002 2.624 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.029 2.026 4.335 1.00 0.00 H +HETATM 159 CE LYN B 5 1.588 3.993 3.640 1.00 0.00 C +HETATM 160 HE2 LYN B 5 1.954 4.363 4.667 1.00 0.00 H +HETATM 161 HE3 LYN B 5 1.852 4.717 2.878 1.00 0.00 H +HETATM 162 NZ LYN B 5 0.103 4.104 3.562 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 -0.093 3.948 2.575 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.148 5.069 3.695 1.00 0.00 H +HETATM 165 C LYN B 5 6.360 0.665 2.522 1.00 0.00 C +HETATM 166 O LYN B 5 5.971 0.160 3.628 1.00 0.00 O +ATOM 167 N ALA B 6 7.716 0.742 2.383 1.00 0.00 N +ATOM 168 H ALA B 6 8.283 0.435 3.135 1.00 0.00 H +ATOM 169 CA ALA B 6 8.583 1.158 1.285 1.00 0.00 C +ATOM 170 HA ALA B 6 9.489 1.466 1.751 1.00 0.00 H +ATOM 171 CB ALA B 6 8.971 -0.137 0.538 1.00 0.00 C +ATOM 172 HB1 ALA B 6 9.530 -0.782 1.163 1.00 0.00 H +ATOM 173 HB2 ALA B 6 8.135 -0.770 0.082 1.00 0.00 H +ATOM 174 HB3 ALA B 6 9.682 0.172 -0.275 1.00 0.00 H +ATOM 175 C ALA B 6 8.097 2.342 0.420 1.00 0.00 C +ATOM 176 O ALA B 6 8.050 2.185 -0.815 1.00 0.00 O +ATOM 177 N ALA B 7 7.570 3.391 1.071 1.00 0.00 N +ATOM 178 H ALA B 7 7.767 3.325 2.069 1.00 0.00 H +ATOM 179 CA ALA B 7 7.144 4.726 0.572 1.00 0.00 C +ATOM 180 HA ALA B 7 7.858 5.256 -0.152 1.00 0.00 H +ATOM 181 CB ALA B 7 5.778 4.629 -0.256 1.00 0.00 C +ATOM 182 HB1 ALA B 7 5.019 4.156 0.292 1.00 0.00 H +ATOM 183 HB2 ALA B 7 5.447 5.668 -0.450 1.00 0.00 H +ATOM 184 HB3 ALA B 7 5.975 4.104 -1.205 1.00 0.00 H +ATOM 185 C ALA B 7 6.899 5.589 1.780 1.00 0.00 C +ATOM 186 O ALA B 7 6.320 5.104 2.800 1.00 0.00 O +ATOM 187 OXT ALA B 7 7.543 6.661 1.696 1.00 0.00 O +TER 188 ALA B 7 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -3.639 -3.569 0.950 1.00 0.00 N +ATOM 2 H ALA A 1 -3.499 -3.770 -0.042 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.761 -3.333 1.346 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.168 -2.726 0.964 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.317 -4.659 1.665 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.506 -5.424 1.828 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.755 -4.286 3.089 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.626 -3.656 3.213 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.834 -3.862 3.535 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -4.973 -5.196 3.684 1.00 0.00 H +ATOM 11 C ALA A 1 -5.331 -5.403 0.811 1.00 0.00 C +ATOM 12 O ALA A 1 -5.401 -6.652 0.818 1.00 0.00 O +ATOM 13 N ALA A 2 -6.260 -4.529 0.225 1.00 0.00 N +ATOM 14 H ALA A 2 -6.365 -3.545 0.534 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.018 -4.838 -0.965 1.00 0.00 C +ATOM 16 HA ALA A 2 -6.522 -5.595 -1.627 1.00 0.00 H +ATOM 17 CB ALA A 2 -8.420 -5.396 -0.585 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -8.746 -5.840 -1.557 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.345 -6.116 0.217 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -9.160 -4.667 -0.329 1.00 0.00 H +ATOM 21 C ALA A 2 -7.134 -3.560 -1.815 1.00 0.00 C +ATOM 22 O ALA A 2 -8.196 -3.001 -2.055 1.00 0.00 O +ATOM 23 N ASP A 3 -5.923 -3.159 -2.046 1.00 0.00 N +ATOM 24 H ASP A 3 -5.203 -3.895 -1.945 1.00 0.00 H +ATOM 25 CA ASP A 3 -5.473 -1.918 -2.613 1.00 0.00 C +ATOM 26 HA ASP A 3 -5.805 -1.838 -3.641 1.00 0.00 H +ATOM 27 CB ASP A 3 -6.016 -0.718 -1.901 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -5.532 0.148 -2.354 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -7.061 -0.657 -1.912 1.00 0.00 H +ATOM 30 CG ASP A 3 -5.586 -0.635 -0.428 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -5.699 -1.590 0.389 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -5.022 0.524 -0.132 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -4.602 0.365 0.701 1.00 0.00 H +ATOM 34 C ASP A 3 -3.890 -1.894 -2.631 1.00 0.00 C +ATOM 35 O ASP A 3 -3.309 -2.143 -1.570 1.00 0.00 O +ATOM 36 N GLU A 4 -3.271 -1.784 -3.796 1.00 0.00 N +ATOM 37 H GLU A 4 -3.824 -1.899 -4.617 1.00 0.00 H +ATOM 38 CA GLU A 4 -1.797 -2.015 -3.879 1.00 0.00 C +ATOM 39 HA GLU A 4 -1.345 -1.801 -2.899 1.00 0.00 H +ATOM 40 CB GLU A 4 -1.571 -3.468 -4.252 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -2.322 -3.828 -4.980 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -0.618 -3.507 -4.834 1.00 0.00 H +ATOM 43 CG GLU A 4 -1.461 -4.442 -3.093 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -1.058 -5.402 -3.413 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -0.832 -4.062 -2.391 1.00 0.00 H +ATOM 46 CD GLU A 4 -2.789 -4.747 -2.325 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -2.777 -5.003 -1.122 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.896 -4.790 -3.050 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.488 -5.187 -2.489 1.00 0.00 H +ATOM 50 C GLU A 4 -1.268 -1.035 -4.968 1.00 0.00 C +ATOM 51 O GLU A 4 -1.232 -1.447 -6.125 1.00 0.00 O +HETATM 52 N LYN A 5 -0.821 0.187 -4.700 1.00 0.00 N +HETATM 53 H LYN A 5 -0.419 0.609 -5.520 1.00 0.00 H +HETATM 54 CA LYN A 5 -0.775 1.054 -3.533 1.00 0.00 C +HETATM 55 HA LYN A 5 -0.232 1.957 -3.755 1.00 0.00 H +HETATM 56 CB LYN A 5 -2.190 1.609 -3.348 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -2.745 1.653 -4.324 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -2.909 0.971 -2.805 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.208 2.972 -2.574 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -1.702 2.774 -1.636 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.678 3.792 -3.050 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.645 3.420 -2.272 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -4.296 3.496 -3.168 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.155 2.784 -1.545 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.715 4.790 -1.570 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -4.068 4.647 -0.512 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.646 5.106 -1.580 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.701 5.721 -2.042 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.178 6.567 -2.312 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -5.496 5.865 -1.398 1.00 0.00 H +HETATM 71 C LYN A 5 -0.266 0.445 -2.171 1.00 0.00 C +HETATM 72 O LYN A 5 -1.021 0.170 -1.281 1.00 0.00 O +ATOM 73 N ALA A 6 1.033 0.252 -1.961 1.00 0.00 N +ATOM 74 H ALA A 6 1.205 -0.703 -1.480 1.00 0.00 H +ATOM 75 CA ALA A 6 2.184 1.131 -2.219 1.00 0.00 C +ATOM 76 HA ALA A 6 3.000 0.691 -1.842 1.00 0.00 H +ATOM 77 CB ALA A 6 2.529 1.125 -3.681 1.00 0.00 C +ATOM 78 HB1 ALA A 6 3.563 1.379 -3.744 1.00 0.00 H +ATOM 79 HB2 ALA A 6 2.489 0.112 -4.058 1.00 0.00 H +ATOM 80 HB3 ALA A 6 1.942 1.811 -4.301 1.00 0.00 H +ATOM 81 C ALA A 6 2.134 2.485 -1.621 1.00 0.00 C +ATOM 82 O ALA A 6 2.932 3.378 -1.940 1.00 0.00 O +ATOM 83 N ALA A 7 1.165 2.678 -0.760 1.00 0.00 N +ATOM 84 H ALA A 7 0.548 1.942 -0.511 1.00 0.00 H +ATOM 85 CA ALA A 7 1.079 3.766 0.164 1.00 0.00 C +ATOM 86 HA ALA A 7 2.025 3.904 0.686 1.00 0.00 H +ATOM 87 CB ALA A 7 0.686 5.054 -0.584 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -0.263 5.025 -1.055 1.00 0.00 H +ATOM 89 HB2 ALA A 7 0.690 5.843 0.176 1.00 0.00 H +ATOM 90 HB3 ALA A 7 1.409 5.307 -1.368 1.00 0.00 H +ATOM 91 C ALA A 7 -0.066 3.257 1.047 1.00 0.00 C +ATOM 92 O ALA A 7 -1.188 3.838 0.974 1.00 0.00 O +ATOM 93 OXT ALA A 7 0.061 2.126 1.576 1.00 0.00 O +TER 94 ALA A 7 +ATOM 95 N ALA B 1 -2.624 1.563 0.924 1.00 0.00 N +ATOM 96 H ALA B 1 -1.718 1.415 0.494 1.00 0.00 H +ATOM 97 H2 ALA B 1 -2.613 2.590 1.063 1.00 0.00 H +ATOM 98 H3 ALA B 1 -3.407 1.187 0.412 1.00 0.00 H +ATOM 99 CA ALA B 1 -2.496 0.923 2.308 1.00 0.00 C +ATOM 100 HA ALA B 1 -1.829 1.511 3.015 1.00 0.00 H +ATOM 101 CB ALA B 1 -3.868 0.973 2.984 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -4.641 0.375 2.455 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -3.905 0.559 4.030 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -4.203 1.988 3.068 1.00 0.00 H +ATOM 105 C ALA B 1 -1.989 -0.492 2.052 1.00 0.00 C +ATOM 106 O ALA B 1 -2.717 -1.446 2.248 1.00 0.00 O +ATOM 107 N ALA B 2 -0.788 -0.696 1.573 1.00 0.00 N +ATOM 108 H ALA B 2 -0.167 0.104 1.334 1.00 0.00 H +ATOM 109 CA ALA B 2 -0.141 -2.018 1.604 1.00 0.00 C +ATOM 110 HA ALA B 2 -0.626 -2.719 2.367 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.281 -2.735 0.280 1.00 0.00 C +ATOM 112 HB1 ALA B 2 0.340 -2.136 -0.455 1.00 0.00 H +ATOM 113 HB2 ALA B 2 0.138 -3.768 0.363 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -1.312 -2.793 -0.131 1.00 0.00 H +ATOM 115 C ALA B 2 1.366 -1.797 1.893 1.00 0.00 C +ATOM 116 O ALA B 2 1.886 -0.735 1.702 1.00 0.00 O +ATOM 117 N ASP B 3 1.975 -2.776 2.546 1.00 0.00 N +ATOM 118 H ASP B 3 1.527 -3.760 2.735 1.00 0.00 H +ATOM 119 CA ASP B 3 3.360 -2.640 3.161 1.00 0.00 C +ATOM 120 HA ASP B 3 3.343 -1.704 3.728 1.00 0.00 H +ATOM 121 CB ASP B 3 3.518 -3.796 4.170 1.00 0.00 C +ATOM 122 HB2 ASP B 3 3.514 -4.815 3.598 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.432 -3.595 4.770 1.00 0.00 H +ATOM 124 CG ASP B 3 2.371 -3.871 5.163 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.345 -3.181 6.118 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.317 -4.589 4.755 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.552 -4.417 5.321 1.00 0.00 H +ATOM 128 C ASP B 3 4.406 -2.672 2.083 1.00 0.00 C +ATOM 129 O ASP B 3 5.063 -3.690 1.874 1.00 0.00 O +ATOM 130 N GLU B 4 4.455 -1.661 1.305 1.00 0.00 N +ATOM 131 H GLU B 4 3.845 -0.932 1.557 1.00 0.00 H +ATOM 132 CA GLU B 4 4.942 -1.626 -0.083 1.00 0.00 C +ATOM 133 HA GLU B 4 5.814 -2.295 -0.216 1.00 0.00 H +ATOM 134 CB GLU B 4 3.755 -2.079 -0.897 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.559 -3.156 -0.747 1.00 0.00 H +ATOM 136 HB3 GLU B 4 2.887 -1.452 -0.633 1.00 0.00 H +ATOM 137 CG GLU B 4 4.123 -2.051 -2.442 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.201 -1.056 -2.733 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.086 -2.543 -2.597 1.00 0.00 H +ATOM 140 CD GLU B 4 3.024 -2.748 -3.221 1.00 0.00 C +ATOM 141 OE1 GLU B 4 3.290 -3.426 -4.224 1.00 0.00 O +ATOM 142 OE2 GLU B 4 1.737 -2.520 -2.813 1.00 0.00 O +ATOM 143 HE2 GLU B 4 1.098 -3.060 -3.288 1.00 0.00 H +ATOM 144 C GLU B 4 5.422 -0.153 -0.468 1.00 0.00 C +ATOM 145 O GLU B 4 5.879 -0.030 -1.585 1.00 0.00 O +HETATM 146 N LYN B 5 5.417 0.934 0.259 1.00 0.00 N +HETATM 147 H LYN B 5 5.888 1.644 -0.256 1.00 0.00 H +HETATM 148 CA LYN B 5 5.462 1.262 1.781 1.00 0.00 C +HETATM 149 HA LYN B 5 5.617 2.325 1.994 1.00 0.00 H +HETATM 150 CB LYN B 5 4.039 1.188 2.356 1.00 0.00 C +HETATM 151 HB2 LYN B 5 3.289 1.255 1.617 1.00 0.00 H +HETATM 152 HB3 LYN B 5 3.943 0.281 2.880 1.00 0.00 H +HETATM 153 CG LYN B 5 3.778 2.280 3.444 1.00 0.00 C +HETATM 154 HG2 LYN B 5 4.533 2.260 4.291 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.672 3.259 2.995 1.00 0.00 H +HETATM 156 CD LYN B 5 2.401 2.039 4.082 1.00 0.00 C +HETATM 157 HD2 LYN B 5 1.765 1.612 3.285 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.433 1.389 4.924 1.00 0.00 H +HETATM 159 CE LYN B 5 1.769 3.393 4.518 1.00 0.00 C +HETATM 160 HE2 LYN B 5 1.940 3.578 5.588 1.00 0.00 H +HETATM 161 HE3 LYN B 5 2.058 4.210 3.876 1.00 0.00 H +HETATM 162 NZ LYN B 5 0.305 3.305 4.405 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.024 2.804 3.543 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 0.033 4.242 4.344 1.00 0.00 H +HETATM 165 C LYN B 5 6.610 0.563 2.595 1.00 0.00 C +HETATM 166 O LYN B 5 6.380 0.201 3.699 1.00 0.00 O +ATOM 167 N ALA B 6 7.868 0.342 2.079 1.00 0.00 N +ATOM 168 H ALA B 6 8.492 -0.203 2.642 1.00 0.00 H +ATOM 169 CA ALA B 6 8.524 0.776 0.820 1.00 0.00 C +ATOM 170 HA ALA B 6 9.547 1.043 1.203 1.00 0.00 H +ATOM 171 CB ALA B 6 8.641 -0.464 -0.065 1.00 0.00 C +ATOM 172 HB1 ALA B 6 7.656 -0.967 -0.088 1.00 0.00 H +ATOM 173 HB2 ALA B 6 8.780 -0.290 -1.103 1.00 0.00 H +ATOM 174 HB3 ALA B 6 9.321 -1.194 0.322 1.00 0.00 H +ATOM 175 C ALA B 6 8.138 2.111 0.084 1.00 0.00 C +ATOM 176 O ALA B 6 8.401 2.367 -1.096 1.00 0.00 O +ATOM 177 N ALA B 7 7.521 3.069 0.898 1.00 0.00 N +ATOM 178 H ALA B 7 7.269 2.832 1.856 1.00 0.00 H +ATOM 179 CA ALA B 7 7.162 4.451 0.562 1.00 0.00 C +ATOM 180 HA ALA B 7 8.010 4.921 -0.017 1.00 0.00 H +ATOM 181 CB ALA B 7 5.887 4.353 -0.370 1.00 0.00 C +ATOM 182 HB1 ALA B 7 5.067 3.820 0.106 1.00 0.00 H +ATOM 183 HB2 ALA B 7 5.576 5.305 -0.634 1.00 0.00 H +ATOM 184 HB3 ALA B 7 6.272 3.839 -1.211 1.00 0.00 H +ATOM 185 C ALA B 7 6.903 5.332 1.777 1.00 0.00 C +ATOM 186 O ALA B 7 6.258 4.743 2.685 1.00 0.00 O +ATOM 187 OXT ALA B 7 7.379 6.516 1.788 1.00 0.00 O +TER 188 ALA B 7 +ENDMDL +CONECT 50 52 +CONECT 52 50 53 54 +CONECT 53 52 +CONECT 54 52 55 56 71 +CONECT 55 54 +CONECT 56 54 57 58 59 +CONECT 57 56 +CONECT 58 56 +CONECT 59 56 60 61 62 +CONECT 60 59 +CONECT 61 59 +CONECT 62 59 63 64 65 +CONECT 63 62 +CONECT 64 62 +CONECT 65 62 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 69 70 +CONECT 69 68 +CONECT 70 68 +CONECT 71 73 54 72 +CONECT 72 71 +CONECT 73 71 +CONECT 144 146 +CONECT 146 144 147 148 +CONECT 147 146 +CONECT 148 146 149 150 165 +CONECT 149 148 +CONECT 150 148 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 162 +CONECT 160 159 +CONECT 161 159 +CONECT 162 159 163 164 +CONECT 163 162 +CONECT 164 162 +CONECT 165 167 148 166 +CONECT 166 165 +CONECT 167 165 +END diff --git a/amber/test/cases/protein.11/test.0.leap b/amber/test/cases/protein.11/test.0.leap new file mode 100644 index 00000000..b706fe6b --- /dev/null +++ b/amber/test/cases/protein.11/test.0.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.1.leap b/amber/test/cases/protein.11/test.1.leap new file mode 100644 index 00000000..919311ab --- /dev/null +++ b/amber/test/cases/protein.11/test.1.leap @@ -0,0 +1,9 @@ +source leaprc.ffAM1 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.10.leap b/amber/test/cases/protein.11/test.10.leap new file mode 100644 index 00000000..635666ec --- /dev/null +++ b/amber/test/cases/protein.11/test.10.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99bsc0 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.11.leap b/amber/test/cases/protein.11/test.11.leap new file mode 100644 index 00000000..0e46b958 --- /dev/null +++ b/amber/test/cases/protein.11/test.11.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.12.leap b/amber/test/cases/protein.11/test.12.leap new file mode 100644 index 00000000..f3c4d716 --- /dev/null +++ b/amber/test/cases/protein.11/test.12.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SBildn +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.13.leap b/amber/test/cases/protein.11/test.13.leap new file mode 100644 index 00000000..30e79ff7 --- /dev/null +++ b/amber/test/cases/protein.11/test.13.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99SBnmr +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.14.leap b/amber/test/cases/protein.11/test.14.leap new file mode 100644 index 00000000..bc01dcb8 --- /dev/null +++ b/amber/test/cases/protein.11/test.14.leap @@ -0,0 +1,9 @@ +source leaprc.ffPM3 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.15.leap b/amber/test/cases/protein.11/test.15.leap new file mode 100644 index 00000000..4edea2e8 --- /dev/null +++ b/amber/test/cases/protein.11/test.15.leap @@ -0,0 +1,9 @@ +source leaprc.protein.fb15 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.16.leap b/amber/test/cases/protein.11/test.16.leap new file mode 100644 index 00000000..33c60c38 --- /dev/null +++ b/amber/test/cases/protein.11/test.16.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff03.r1 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.17.leap b/amber/test/cases/protein.11/test.17.leap new file mode 100644 index 00000000..a47eb3c5 --- /dev/null +++ b/amber/test/cases/protein.11/test.17.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.18.leap b/amber/test/cases/protein.11/test.18.leap new file mode 100644 index 00000000..fae225d8 --- /dev/null +++ b/amber/test/cases/protein.11/test.18.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.19.leap b/amber/test/cases/protein.11/test.19.leap new file mode 100644 index 00000000..5e2b4904 --- /dev/null +++ b/amber/test/cases/protein.11/test.19.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.2.leap b/amber/test/cases/protein.11/test.2.leap new file mode 100644 index 00000000..d503f078 --- /dev/null +++ b/amber/test/cases/protein.11/test.2.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.20.leap b/amber/test/cases/protein.11/test.20.leap new file mode 100644 index 00000000..ecf6e313 --- /dev/null +++ b/amber/test/cases/protein.11/test.20.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.21.leap b/amber/test/cases/protein.11/test.21.leap new file mode 100644 index 00000000..db3ba6fc --- /dev/null +++ b/amber/test/cases/protein.11/test.21.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.3.leap b/amber/test/cases/protein.11/test.3.leap new file mode 100644 index 00000000..a9deed5c --- /dev/null +++ b/amber/test/cases/protein.11/test.3.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.4.leap b/amber/test/cases/protein.11/test.4.leap new file mode 100644 index 00000000..51f87137 --- /dev/null +++ b/amber/test/cases/protein.11/test.4.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.5.leap b/amber/test/cases/protein.11/test.5.leap new file mode 100644 index 00000000..5da6fd85 --- /dev/null +++ b/amber/test/cases/protein.11/test.5.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.6.leap b/amber/test/cases/protein.11/test.6.leap new file mode 100644 index 00000000..b8031a42 --- /dev/null +++ b/amber/test/cases/protein.11/test.6.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.7.leap b/amber/test/cases/protein.11/test.7.leap new file mode 100644 index 00000000..30ad94d1 --- /dev/null +++ b/amber/test/cases/protein.11/test.7.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.8.leap b/amber/test/cases/protein.11/test.8.leap new file mode 100644 index 00000000..118418fd --- /dev/null +++ b/amber/test/cases/protein.11/test.8.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.9.leap b/amber/test/cases/protein.11/test.9.leap new file mode 100644 index 00000000..e245e894 --- /dev/null +++ b/amber/test/cases/protein.11/test.9.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { NALA CYM CYM CYM CALA } +chain_2 = sequence { NALA CYM CYM CYM CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.11/test.json b/amber/test/cases/protein.11/test.json new file mode 100644 index 00000000..e3ff90bc --- /dev/null +++ b/amber/test/cases/protein.11/test.json @@ -0,0 +1,178 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ], + [ + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] + ], + [ + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.11/test.pdb b/amber/test/cases/protein.11/test.pdb new file mode 100644 index 00000000..9fd15411 --- /dev/null +++ b/amber/test/cases/protein.11/test.pdb @@ -0,0 +1,616 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -3.305 -4.356 2.316 1.00 0.00 N +ATOM 2 H ALA A 1 -3.444 -3.936 1.298 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.714 -3.883 3.041 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.380 -4.279 2.398 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.595 -5.650 2.172 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.210 -5.822 3.268 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.403 -6.765 1.632 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.915 -7.199 2.540 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.039 -6.560 0.783 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.731 -7.548 1.320 1.00 0.00 H +ATOM 11 C ALA A 1 -1.246 -5.512 1.551 1.00 0.00 C +ATOM 12 O ALA A 1 -0.313 -6.141 2.154 1.00 0.00 O +HETATM 13 N CYM A 2 -0.902 -4.723 0.459 1.00 0.00 N +HETATM 14 H CYM A 2 0.045 -4.856 0.225 1.00 0.00 H +HETATM 15 CA CYM A 2 -1.724 -4.001 -0.481 1.00 0.00 C +HETATM 16 HA CYM A 2 -1.127 -3.851 -1.367 1.00 0.00 H +HETATM 17 CB CYM A 2 -2.781 -4.947 -1.075 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -3.049 -4.441 -2.055 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -3.616 -5.051 -0.465 1.00 0.00 H +HETATM 20 SG CYM A 2 -2.246 -6.671 -1.362 1.00 0.00 S +HETATM 21 C CYM A 2 -2.212 -2.577 -0.075 1.00 0.00 C +HETATM 22 O CYM A 2 -1.377 -1.694 0.263 1.00 0.00 O +HETATM 23 N CYM A 3 -3.495 -2.407 -0.053 1.00 0.00 N +HETATM 24 H CYM A 3 -4.147 -3.105 -0.441 1.00 0.00 H +HETATM 25 CA CYM A 3 -4.267 -1.407 0.600 1.00 0.00 C +HETATM 26 HA CYM A 3 -4.386 -0.562 0.002 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.677 -1.919 0.610 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.368 -1.742 -0.327 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -6.254 -1.416 1.452 1.00 0.00 H +HETATM 30 SG CYM A 3 -5.798 -3.799 0.843 1.00 0.00 S +HETATM 31 C CYM A 3 -3.869 -0.892 2.088 1.00 0.00 C +HETATM 32 O CYM A 3 -4.588 -0.112 2.613 1.00 0.00 O +HETATM 33 N CYM A 4 -2.748 -1.334 2.500 1.00 0.00 N +HETATM 34 H CYM A 4 -2.050 -1.812 1.973 1.00 0.00 H +HETATM 35 CA CYM A 4 -2.245 -0.992 3.893 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.054 -1.029 4.705 1.00 0.00 H +HETATM 37 CB CYM A 4 -1.219 -2.038 4.409 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -0.795 -1.352 5.342 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -0.402 -2.490 3.693 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.326 -3.415 4.841 1.00 0.00 S +HETATM 41 C CYM A 4 -1.692 0.422 3.885 1.00 0.00 C +HETATM 42 O CYM A 4 -1.263 0.985 2.815 1.00 0.00 O +ATOM 43 N ALA A 5 -1.699 1.128 5.024 1.00 0.00 N +ATOM 44 H ALA A 5 -1.965 0.689 5.841 1.00 0.00 H +ATOM 45 CA ALA A 5 -1.195 2.532 5.368 1.00 0.00 C +ATOM 46 HA ALA A 5 -0.205 2.482 5.139 1.00 0.00 H +ATOM 47 CB ALA A 5 -2.122 3.527 4.726 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.922 3.725 5.267 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -1.654 4.464 4.725 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -2.514 3.259 3.728 1.00 0.00 H +ATOM 51 C ALA A 5 -0.968 2.540 6.883 1.00 0.00 C +ATOM 52 O ALA A 5 -0.047 3.282 7.311 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.783 1.967 7.632 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ALA B 1 -1.422 1.439 0.177 1.00 0.00 N +ATOM 56 H ALA B 1 -1.834 2.106 -0.075 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.934 1.018 0.929 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.600 0.949 -0.926 1.00 0.00 H +ATOM 59 CA ALA B 1 0.034 1.726 0.268 1.00 0.00 C +ATOM 60 HA ALA B 1 0.175 2.078 1.248 1.00 0.00 H +ATOM 61 CB ALA B 1 1.080 0.728 -0.179 1.00 0.00 C +ATOM 62 HB1 ALA B 1 0.781 0.660 -1.227 1.00 0.00 H +ATOM 63 HB2 ALA B 1 2.144 0.870 0.028 1.00 0.00 H +ATOM 64 HB3 ALA B 1 0.621 -0.077 0.311 1.00 0.00 H +ATOM 65 C ALA B 1 0.355 3.077 -0.407 1.00 0.00 C +ATOM 66 O ALA B 1 0.949 3.981 0.124 1.00 0.00 O +HETATM 67 N CYM B 2 -0.049 3.306 -1.732 1.00 0.00 N +HETATM 68 H CYM B 2 -0.094 4.282 -2.071 1.00 0.00 H +HETATM 69 CA CYM B 2 -0.536 2.292 -2.687 1.00 0.00 C +HETATM 70 HA CYM B 2 -0.469 1.333 -2.158 1.00 0.00 H +HETATM 71 CB CYM B 2 -1.896 2.728 -3.140 1.00 0.00 C +HETATM 72 HB3 CYM B 2 -2.145 2.162 -3.956 1.00 0.00 H +HETATM 73 HB2 CYM B 2 -1.755 3.706 -3.761 1.00 0.00 H +HETATM 74 SG CYM B 2 -3.127 2.899 -1.737 1.00 0.00 S +HETATM 75 C CYM B 2 0.413 1.991 -3.857 1.00 0.00 C +HETATM 76 O CYM B 2 0.385 1.020 -4.653 1.00 0.00 O +HETATM 77 N CYM B 3 1.373 3.034 -3.928 1.00 0.00 N +HETATM 78 H CYM B 3 1.383 3.879 -3.365 1.00 0.00 H +HETATM 79 CA CYM B 3 2.525 3.107 -4.818 1.00 0.00 C +HETATM 80 HA CYM B 3 2.161 3.006 -5.872 1.00 0.00 H +HETATM 81 CB CYM B 3 2.989 4.571 -4.663 1.00 0.00 C +HETATM 82 HB3 CYM B 3 3.684 4.533 -5.360 1.00 0.00 H +HETATM 83 HB2 CYM B 3 3.338 4.704 -3.711 1.00 0.00 H +HETATM 84 SG CYM B 3 1.739 5.957 -4.979 1.00 0.00 S +HETATM 85 C CYM B 3 3.646 2.045 -4.633 1.00 0.00 C +HETATM 86 O CYM B 3 3.877 1.501 -3.597 1.00 0.00 O +HETATM 87 N CYM B 4 4.384 1.792 -5.733 1.00 0.00 N +HETATM 88 H CYM B 4 4.054 1.817 -6.781 1.00 0.00 H +HETATM 89 CA CYM B 4 5.712 1.146 -5.742 1.00 0.00 C +HETATM 90 HA CYM B 4 5.579 -0.052 -5.512 1.00 0.00 H +HETATM 91 CB CYM B 4 6.182 1.127 -7.151 1.00 0.00 C +HETATM 92 HB3 CYM B 4 6.704 1.983 -7.344 1.00 0.00 H +HETATM 93 HB2 CYM B 4 5.325 1.174 -7.879 1.00 0.00 H +HETATM 94 SG CYM B 4 7.052 -0.356 -7.616 1.00 0.00 S +HETATM 95 C CYM B 4 6.775 1.683 -4.692 1.00 0.00 C +HETATM 96 O CYM B 4 7.171 2.878 -4.762 1.00 0.00 O +ATOM 97 N ALA B 5 7.238 0.731 -3.855 1.00 0.00 N +ATOM 98 H ALA B 5 7.023 -0.198 -4.221 1.00 0.00 H +ATOM 99 CA ALA B 5 8.066 1.029 -2.583 1.00 0.00 C +ATOM 100 HA ALA B 5 8.803 1.809 -2.818 1.00 0.00 H +ATOM 101 CB ALA B 5 6.973 1.392 -1.494 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.461 0.503 -1.217 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.576 1.880 -0.675 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.361 2.104 -1.804 1.00 0.00 H +ATOM 105 C ALA B 5 8.853 -0.098 -2.171 1.00 0.00 C +ATOM 106 O ALA B 5 10.133 0.142 -1.965 1.00 0.00 O +ATOM 107 OXT ALA B 5 8.258 -1.256 -2.025 1.00 0.00 O +TER 108 ALA B 5 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -3.415 -4.503 2.155 1.00 0.00 N +ATOM 2 H ALA A 1 -2.968 -3.726 2.501 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.069 -4.736 2.880 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.730 -4.417 1.224 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.502 -5.678 2.199 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.226 -5.783 3.199 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.235 -6.978 1.954 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.995 -7.061 2.708 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.634 -6.877 0.984 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.524 -7.820 2.159 1.00 0.00 H +ATOM 11 C ALA A 1 -1.169 -5.441 1.427 1.00 0.00 C +ATOM 12 O ALA A 1 -0.186 -6.014 1.908 1.00 0.00 O +HETATM 13 N CYM A 2 -1.042 -4.856 0.260 1.00 0.00 N +HETATM 14 H CYM A 2 -0.125 -5.008 -0.251 1.00 0.00 H +HETATM 15 CA CYM A 2 -1.927 -4.111 -0.631 1.00 0.00 C +HETATM 16 HA CYM A 2 -1.253 -3.892 -1.482 1.00 0.00 H +HETATM 17 CB CYM A 2 -3.175 -4.913 -1.121 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -3.655 -4.406 -1.992 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -3.865 -4.893 -0.276 1.00 0.00 H +HETATM 20 SG CYM A 2 -2.672 -6.633 -1.571 1.00 0.00 S +HETATM 21 C CYM A 2 -2.136 -2.677 -0.149 1.00 0.00 C +HETATM 22 O CYM A 2 -1.254 -1.960 0.167 1.00 0.00 O +HETATM 23 N CYM A 3 -3.428 -2.258 -0.168 1.00 0.00 N +HETATM 24 H CYM A 3 -4.137 -2.881 -0.484 1.00 0.00 H +HETATM 25 CA CYM A 3 -4.081 -1.123 0.453 1.00 0.00 C +HETATM 26 HA CYM A 3 -3.765 -0.284 -0.180 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.549 -1.458 0.293 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -5.781 -1.241 -0.781 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -6.195 -0.759 0.836 1.00 0.00 H +HETATM 30 SG CYM A 3 -5.989 -3.177 0.812 1.00 0.00 S +HETATM 31 C CYM A 3 -3.647 -0.680 1.906 1.00 0.00 C +HETATM 32 O CYM A 3 -4.135 0.329 2.333 1.00 0.00 O +HETATM 33 N CYM A 4 -2.824 -1.473 2.577 1.00 0.00 N +HETATM 34 H CYM A 4 -2.342 -2.132 1.991 1.00 0.00 H +HETATM 35 CA CYM A 4 -2.308 -1.255 3.939 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.218 -1.212 4.519 1.00 0.00 H +HETATM 37 CB CYM A 4 -1.630 -2.529 4.391 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -1.129 -2.392 5.297 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -0.783 -2.957 3.775 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.755 -3.876 4.811 1.00 0.00 S +HETATM 41 C CYM A 4 -1.440 -0.001 3.992 1.00 0.00 C +HETATM 42 O CYM A 4 -0.654 0.261 3.131 1.00 0.00 O +ATOM 43 N ALA A 5 -1.683 0.718 5.098 1.00 0.00 N +ATOM 44 H ALA A 5 -2.274 0.344 5.801 1.00 0.00 H +ATOM 45 CA ALA A 5 -0.990 1.961 5.462 1.00 0.00 C +ATOM 46 HA ALA A 5 0.086 1.744 5.339 1.00 0.00 H +ATOM 47 CB ALA A 5 -1.459 3.085 4.528 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.444 3.472 4.925 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.666 3.866 4.656 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -1.634 2.767 3.542 1.00 0.00 H +ATOM 51 C ALA A 5 -1.322 2.292 6.958 1.00 0.00 C +ATOM 52 O ALA A 5 -0.367 2.715 7.675 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.421 1.922 7.409 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ALA B 1 -1.052 0.967 -0.021 1.00 0.00 N +ATOM 56 H ALA B 1 -1.640 1.281 0.785 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.128 -0.163 0.106 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.452 1.215 -0.737 1.00 0.00 H +ATOM 59 CA ALA B 1 0.270 1.533 0.183 1.00 0.00 C +ATOM 60 HA ALA B 1 0.392 1.551 1.265 1.00 0.00 H +ATOM 61 CB ALA B 1 1.419 0.608 -0.169 1.00 0.00 C +ATOM 62 HB1 ALA B 1 1.385 -0.135 0.555 1.00 0.00 H +ATOM 63 HB2 ALA B 1 1.243 0.194 -1.105 1.00 0.00 H +ATOM 64 HB3 ALA B 1 2.385 1.136 -0.075 1.00 0.00 H +ATOM 65 C ALA B 1 0.294 3.001 -0.399 1.00 0.00 C +ATOM 66 O ALA B 1 0.470 3.951 0.330 1.00 0.00 O +HETATM 67 N CYM B 2 0.151 3.207 -1.727 1.00 0.00 N +HETATM 68 H CYM B 2 0.024 4.228 -2.001 1.00 0.00 H +HETATM 69 CA CYM B 2 -0.287 2.221 -2.782 1.00 0.00 C +HETATM 70 HA CYM B 2 -0.389 1.199 -2.372 1.00 0.00 H +HETATM 71 CB CYM B 2 -1.744 2.631 -3.209 1.00 0.00 C +HETATM 72 HB3 CYM B 2 -1.978 2.094 -4.145 1.00 0.00 H +HETATM 73 HB2 CYM B 2 -1.914 3.741 -3.369 1.00 0.00 H +HETATM 74 SG CYM B 2 -2.902 2.062 -1.898 1.00 0.00 S +HETATM 75 C CYM B 2 0.702 2.233 -3.981 1.00 0.00 C +HETATM 76 O CYM B 2 0.943 1.208 -4.586 1.00 0.00 O +HETATM 77 N CYM B 3 1.398 3.380 -4.222 1.00 0.00 N +HETATM 78 H CYM B 3 1.169 4.117 -3.636 1.00 0.00 H +HETATM 79 CA CYM B 3 2.621 3.480 -4.996 1.00 0.00 C +HETATM 80 HA CYM B 3 2.483 3.223 -6.030 1.00 0.00 H +HETATM 81 CB CYM B 3 3.008 4.871 -4.968 1.00 0.00 C +HETATM 82 HB3 CYM B 3 3.973 4.996 -5.404 1.00 0.00 H +HETATM 83 HB2 CYM B 3 3.044 5.292 -3.928 1.00 0.00 H +HETATM 84 SG CYM B 3 1.772 5.830 -5.952 1.00 0.00 S +HETATM 85 C CYM B 3 3.670 2.460 -4.490 1.00 0.00 C +HETATM 86 O CYM B 3 3.640 1.917 -3.412 1.00 0.00 O +HETATM 87 N CYM B 4 4.597 2.273 -5.385 1.00 0.00 N +HETATM 88 H CYM B 4 4.588 2.908 -6.104 1.00 0.00 H +HETATM 89 CA CYM B 4 5.649 1.288 -5.526 1.00 0.00 C +HETATM 90 HA CYM B 4 5.289 0.238 -5.268 1.00 0.00 H +HETATM 91 CB CYM B 4 6.002 1.490 -7.010 1.00 0.00 C +HETATM 92 HB3 CYM B 4 6.524 2.459 -7.272 1.00 0.00 H +HETATM 93 HB2 CYM B 4 5.132 1.524 -7.578 1.00 0.00 H +HETATM 94 SG CYM B 4 6.966 0.098 -7.607 1.00 0.00 S +HETATM 95 C CYM B 4 6.760 1.713 -4.553 1.00 0.00 C +HETATM 96 O CYM B 4 6.981 2.918 -4.299 1.00 0.00 O +ATOM 97 N ALA B 5 7.397 0.790 -3.934 1.00 0.00 N +ATOM 98 H ALA B 5 7.289 -0.169 -4.298 1.00 0.00 H +ATOM 99 CA ALA B 5 8.030 0.931 -2.676 1.00 0.00 C +ATOM 100 HA ALA B 5 8.549 1.875 -2.591 1.00 0.00 H +ATOM 101 CB ALA B 5 7.033 0.963 -1.504 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.375 0.159 -1.680 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.594 0.916 -0.518 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.525 1.963 -1.568 1.00 0.00 H +ATOM 105 C ALA B 5 9.111 -0.205 -2.486 1.00 0.00 C +ATOM 106 O ALA B 5 10.141 0.107 -1.850 1.00 0.00 O +ATOM 107 OXT ALA B 5 8.974 -1.266 -3.081 1.00 0.00 O +TER 108 ALA B 5 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -3.866 -4.454 2.148 1.00 0.00 N +ATOM 2 H ALA A 1 -3.367 -3.835 2.843 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.804 -4.672 2.417 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.912 -4.079 1.230 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.142 -5.715 2.198 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.941 -5.870 3.249 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.910 -6.976 1.770 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.908 -7.037 2.180 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.073 -6.971 0.674 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.350 -7.855 2.015 1.00 0.00 H +ATOM 11 C ALA A 1 -1.746 -5.613 1.608 1.00 0.00 C +ATOM 12 O ALA A 1 -0.851 -6.168 2.273 1.00 0.00 O +HETATM 13 N CYM A 2 -1.231 -5.071 0.513 1.00 0.00 N +HETATM 14 H CYM A 2 -0.283 -5.252 0.460 1.00 0.00 H +HETATM 15 CA CYM A 2 -1.884 -4.244 -0.549 1.00 0.00 C +HETATM 16 HA CYM A 2 -1.115 -3.959 -1.319 1.00 0.00 H +HETATM 17 CB CYM A 2 -2.941 -5.149 -1.205 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -3.214 -4.772 -2.203 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -3.871 -5.133 -0.712 1.00 0.00 H +HETATM 20 SG CYM A 2 -2.430 -6.932 -1.441 1.00 0.00 S +HETATM 21 C CYM A 2 -2.417 -2.844 -0.188 1.00 0.00 C +HETATM 22 O CYM A 2 -1.724 -1.827 0.001 1.00 0.00 O +HETATM 23 N CYM A 3 -3.779 -2.813 -0.072 1.00 0.00 N +HETATM 24 H CYM A 3 -4.255 -3.619 -0.410 1.00 0.00 H +HETATM 25 CA CYM A 3 -4.625 -1.727 0.545 1.00 0.00 C +HETATM 26 HA CYM A 3 -4.479 -0.891 -0.106 1.00 0.00 H +HETATM 27 CB CYM A 3 -6.085 -2.227 0.345 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.286 -2.028 -0.645 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -6.842 -1.703 0.949 1.00 0.00 H +HETATM 30 SG CYM A 3 -6.283 -4.051 0.616 1.00 0.00 S +HETATM 31 C CYM A 3 -4.418 -1.238 1.995 1.00 0.00 C +HETATM 32 O CYM A 3 -5.283 -0.599 2.621 1.00 0.00 O +HETATM 33 N CYM A 4 -3.180 -1.559 2.534 1.00 0.00 N +HETATM 34 H CYM A 4 -2.482 -1.916 1.886 1.00 0.00 H +HETATM 35 CA CYM A 4 -2.768 -1.385 3.938 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.582 -1.004 4.564 1.00 0.00 H +HETATM 37 CB CYM A 4 -2.056 -2.691 4.391 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -1.399 -2.469 5.266 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -1.373 -3.006 3.532 1.00 0.00 H +HETATM 40 SG CYM A 4 -3.176 -4.021 4.934 1.00 0.00 S +HETATM 41 C CYM A 4 -1.704 -0.269 3.973 1.00 0.00 C +HETATM 42 O CYM A 4 -1.009 -0.133 2.957 1.00 0.00 O +ATOM 43 N ALA A 5 -1.653 0.511 5.069 1.00 0.00 N +ATOM 44 H ALA A 5 -2.217 0.254 5.907 1.00 0.00 H +ATOM 45 CA ALA A 5 -0.900 1.737 5.226 1.00 0.00 C +ATOM 46 HA ALA A 5 0.084 1.472 4.818 1.00 0.00 H +ATOM 47 CB ALA A 5 -1.587 2.897 4.586 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.556 2.982 4.997 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.918 3.697 4.674 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -1.709 2.710 3.532 1.00 0.00 H +ATOM 51 C ALA A 5 -0.504 2.047 6.701 1.00 0.00 C +ATOM 52 O ALA A 5 0.514 2.668 7.020 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.373 1.641 7.525 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ALA B 1 -1.396 1.058 0.529 1.00 0.00 N +ATOM 56 H ALA B 1 -1.994 1.704 1.042 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.439 0.022 0.842 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.670 1.168 -0.347 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.076 1.640 0.797 1.00 0.00 C +ATOM 60 HA ALA B 1 0.028 1.811 1.867 1.00 0.00 H +ATOM 61 CB ALA B 1 1.082 0.582 0.403 1.00 0.00 C +ATOM 62 HB1 ALA B 1 0.631 -0.404 0.702 1.00 0.00 H +ATOM 63 HB2 ALA B 1 1.278 0.633 -0.697 1.00 0.00 H +ATOM 64 HB3 ALA B 1 2.009 0.708 0.896 1.00 0.00 H +ATOM 65 C ALA B 1 0.108 3.037 0.156 1.00 0.00 C +ATOM 66 O ALA B 1 0.553 3.931 0.849 1.00 0.00 O +HETATM 67 N CYM B 2 -0.112 3.203 -1.126 1.00 0.00 N +HETATM 68 H CYM B 2 -0.225 4.203 -1.273 1.00 0.00 H +HETATM 69 CA CYM B 2 -0.423 2.310 -2.225 1.00 0.00 C +HETATM 70 HA CYM B 2 -0.426 1.245 -1.902 1.00 0.00 H +HETATM 71 CB CYM B 2 -1.894 2.658 -2.725 1.00 0.00 C +HETATM 72 HB3 CYM B 2 -2.173 1.923 -3.539 1.00 0.00 H +HETATM 73 HB2 CYM B 2 -1.958 3.663 -3.078 1.00 0.00 H +HETATM 74 SG CYM B 2 -3.128 2.554 -1.363 1.00 0.00 S +HETATM 75 C CYM B 2 0.539 2.312 -3.444 1.00 0.00 C +HETATM 76 O CYM B 2 0.502 1.341 -4.273 1.00 0.00 O +HETATM 77 N CYM B 3 1.347 3.389 -3.559 1.00 0.00 N +HETATM 78 H CYM B 3 1.278 4.194 -2.951 1.00 0.00 H +HETATM 79 CA CYM B 3 2.525 3.460 -4.393 1.00 0.00 C +HETATM 80 HA CYM B 3 2.219 3.603 -5.385 1.00 0.00 H +HETATM 81 CB CYM B 3 3.093 4.898 -4.121 1.00 0.00 C +HETATM 82 HB3 CYM B 3 3.849 5.082 -4.864 1.00 0.00 H +HETATM 83 HB2 CYM B 3 3.607 4.817 -3.184 1.00 0.00 H +HETATM 84 SG CYM B 3 1.842 6.249 -4.064 1.00 0.00 S +HETATM 85 C CYM B 3 3.653 2.439 -4.260 1.00 0.00 C +HETATM 86 O CYM B 3 3.647 1.610 -3.345 1.00 0.00 O +HETATM 87 N CYM B 4 4.577 2.379 -5.233 1.00 0.00 N +HETATM 88 H CYM B 4 4.491 2.919 -6.109 1.00 0.00 H +HETATM 89 CA CYM B 4 5.681 1.427 -5.177 1.00 0.00 C +HETATM 90 HA CYM B 4 5.270 0.404 -5.016 1.00 0.00 H +HETATM 91 CB CYM B 4 6.379 1.557 -6.517 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.049 2.432 -6.522 1.00 0.00 H +HETATM 93 HB2 CYM B 4 5.738 1.838 -7.310 1.00 0.00 H +HETATM 94 SG CYM B 4 7.217 0.126 -7.213 1.00 0.00 S +HETATM 95 C CYM B 4 6.621 1.708 -3.926 1.00 0.00 C +HETATM 96 O CYM B 4 6.923 2.860 -3.562 1.00 0.00 O +ATOM 97 N ALA B 5 7.238 0.648 -3.400 1.00 0.00 N +ATOM 98 H ALA B 5 7.095 -0.234 -3.902 1.00 0.00 H +ATOM 99 CA ALA B 5 7.577 0.475 -1.958 1.00 0.00 C +ATOM 100 HA ALA B 5 7.812 1.480 -1.507 1.00 0.00 H +ATOM 101 CB ALA B 5 6.427 -0.201 -1.245 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.329 -1.291 -1.556 1.00 0.00 H +ATOM 103 HB2 ALA B 5 6.607 -0.110 -0.195 1.00 0.00 H +ATOM 104 HB3 ALA B 5 5.449 0.332 -1.502 1.00 0.00 H +ATOM 105 C ALA B 5 8.936 -0.199 -1.662 1.00 0.00 C +ATOM 106 O ALA B 5 9.863 0.464 -1.152 1.00 0.00 O +ATOM 107 OXT ALA B 5 9.079 -1.391 -1.944 1.00 0.00 O +TER 108 ALA B 5 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -3.848 -4.514 2.093 1.00 0.00 N +ATOM 2 H ALA A 1 -3.423 -3.904 2.840 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.764 -4.797 2.528 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.119 -4.061 1.258 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.006 -5.725 1.779 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.714 -6.092 2.798 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.803 -6.827 1.092 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.508 -7.268 1.826 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.260 -6.516 0.163 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.118 -7.711 0.889 1.00 0.00 H +ATOM 11 C ALA A 1 -1.599 -5.566 1.118 1.00 0.00 C +ATOM 12 O ALA A 1 -0.648 -6.128 1.611 1.00 0.00 O +HETATM 13 N CYM A 2 -1.386 -4.866 -0.020 1.00 0.00 N +HETATM 14 H CYM A 2 -0.462 -4.947 -0.428 1.00 0.00 H +HETATM 15 CA CYM A 2 -2.268 -4.018 -0.909 1.00 0.00 C +HETATM 16 HA CYM A 2 -1.522 -3.752 -1.773 1.00 0.00 H +HETATM 17 CB CYM A 2 -3.391 -4.788 -1.611 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -3.758 -4.298 -2.481 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -4.149 -4.857 -0.917 1.00 0.00 H +HETATM 20 SG CYM A 2 -2.817 -6.423 -2.212 1.00 0.00 S +HETATM 21 C CYM A 2 -2.717 -2.607 -0.378 1.00 0.00 C +HETATM 22 O CYM A 2 -1.882 -1.827 0.127 1.00 0.00 O +HETATM 23 N CYM A 3 -3.964 -2.447 -0.130 1.00 0.00 N +HETATM 24 H CYM A 3 -4.565 -3.218 -0.435 1.00 0.00 H +HETATM 25 CA CYM A 3 -4.769 -1.424 0.562 1.00 0.00 C +HETATM 26 HA CYM A 3 -4.849 -0.470 -0.034 1.00 0.00 H +HETATM 27 CB CYM A 3 -6.272 -1.980 0.564 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.685 -1.841 -0.435 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -6.925 -1.458 1.290 1.00 0.00 H +HETATM 30 SG CYM A 3 -6.423 -3.888 0.790 1.00 0.00 S +HETATM 31 C CYM A 3 -4.373 -1.140 2.027 1.00 0.00 C +HETATM 32 O CYM A 3 -5.105 -0.345 2.616 1.00 0.00 O +HETATM 33 N CYM A 4 -3.252 -1.630 2.610 1.00 0.00 N +HETATM 34 H CYM A 4 -2.730 -2.132 1.901 1.00 0.00 H +HETATM 35 CA CYM A 4 -2.725 -1.392 3.935 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.539 -1.289 4.616 1.00 0.00 H +HETATM 37 CB CYM A 4 -1.906 -2.585 4.405 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -1.296 -2.317 5.277 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -1.204 -2.851 3.613 1.00 0.00 H +HETATM 40 SG CYM A 4 -3.051 -3.913 4.781 1.00 0.00 S +HETATM 41 C CYM A 4 -1.769 -0.162 4.051 1.00 0.00 C +HETATM 42 O CYM A 4 -1.360 0.351 3.019 1.00 0.00 O +ATOM 43 N ALA A 5 -1.441 0.246 5.281 1.00 0.00 N +ATOM 44 H ALA A 5 -1.780 -0.247 6.095 1.00 0.00 H +ATOM 45 CA ALA A 5 -0.554 1.426 5.625 1.00 0.00 C +ATOM 46 HA ALA A 5 0.411 1.340 5.022 1.00 0.00 H +ATOM 47 CB ALA A 5 -1.159 2.764 5.306 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.122 2.826 5.785 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.489 3.577 5.680 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -1.151 2.861 4.190 1.00 0.00 H +ATOM 51 C ALA A 5 -0.255 1.280 7.173 1.00 0.00 C +ATOM 52 O ALA A 5 0.918 1.601 7.584 1.00 0.00 O +ATOM 53 OXT ALA A 5 -1.225 0.938 7.935 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ALA B 1 -1.507 1.121 0.177 1.00 0.00 N +ATOM 56 H ALA B 1 -2.205 1.639 0.715 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.470 0.113 0.513 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.842 1.221 -0.732 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.243 1.814 0.420 1.00 0.00 C +ATOM 60 HA ALA B 1 -0.106 1.988 1.499 1.00 0.00 H +ATOM 61 CB ALA B 1 1.014 0.941 0.004 1.00 0.00 C +ATOM 62 HB1 ALA B 1 0.969 -0.014 0.541 1.00 0.00 H +ATOM 63 HB2 ALA B 1 1.009 0.780 -1.112 1.00 0.00 H +ATOM 64 HB3 ALA B 1 1.890 1.498 0.341 1.00 0.00 H +ATOM 65 C ALA B 1 -0.245 3.189 -0.131 1.00 0.00 C +ATOM 66 O ALA B 1 -0.165 4.115 0.653 1.00 0.00 O +HETATM 67 N CYM B 2 -0.332 3.397 -1.434 1.00 0.00 N +HETATM 68 H CYM B 2 -0.311 4.360 -1.718 1.00 0.00 H +HETATM 69 CA CYM B 2 -0.583 2.427 -2.513 1.00 0.00 C +HETATM 70 HA CYM B 2 -0.298 1.415 -2.253 1.00 0.00 H +HETATM 71 CB CYM B 2 -2.047 2.508 -2.850 1.00 0.00 C +HETATM 72 HB3 CYM B 2 -2.328 1.759 -3.621 1.00 0.00 H +HETATM 73 HB2 CYM B 2 -2.271 3.518 -3.217 1.00 0.00 H +HETATM 74 SG CYM B 2 -3.324 2.340 -1.501 1.00 0.00 S +HETATM 75 C CYM B 2 0.374 2.623 -3.700 1.00 0.00 C +HETATM 76 O CYM B 2 0.307 1.870 -4.660 1.00 0.00 O +HETATM 77 N CYM B 3 1.306 3.619 -3.610 1.00 0.00 N +HETATM 78 H CYM B 3 1.336 4.283 -2.842 1.00 0.00 H +HETATM 79 CA CYM B 3 2.542 3.700 -4.408 1.00 0.00 C +HETATM 80 HA CYM B 3 2.264 3.814 -5.478 1.00 0.00 H +HETATM 81 CB CYM B 3 3.390 4.957 -4.058 1.00 0.00 C +HETATM 82 HB3 CYM B 3 4.196 4.950 -4.786 1.00 0.00 H +HETATM 83 HB2 CYM B 3 3.889 4.858 -3.103 1.00 0.00 H +HETATM 84 SG CYM B 3 2.504 6.576 -4.176 1.00 0.00 S +HETATM 85 C CYM B 3 3.396 2.429 -4.194 1.00 0.00 C +HETATM 86 O CYM B 3 3.238 1.711 -3.265 1.00 0.00 O +HETATM 87 N CYM B 4 4.404 2.215 -5.074 1.00 0.00 N +HETATM 88 H CYM B 4 4.580 2.981 -5.726 1.00 0.00 H +HETATM 89 CA CYM B 4 5.516 1.205 -5.026 1.00 0.00 C +HETATM 90 HA CYM B 4 5.121 0.191 -4.841 1.00 0.00 H +HETATM 91 CB CYM B 4 6.118 1.155 -6.492 1.00 0.00 C +HETATM 92 HB3 CYM B 4 6.553 2.123 -6.698 1.00 0.00 H +HETATM 93 HB2 CYM B 4 5.282 0.894 -7.194 1.00 0.00 H +HETATM 94 SG CYM B 4 7.204 -0.227 -6.752 1.00 0.00 S +HETATM 95 C CYM B 4 6.563 1.509 -3.922 1.00 0.00 C +HETATM 96 O CYM B 4 6.865 2.700 -3.685 1.00 0.00 O +ATOM 97 N ALA B 5 7.125 0.570 -3.124 1.00 0.00 N +ATOM 98 H ALA B 5 6.907 -0.398 -3.382 1.00 0.00 H +ATOM 99 CA ALA B 5 7.977 0.786 -1.966 1.00 0.00 C +ATOM 100 HA ALA B 5 8.604 1.652 -2.168 1.00 0.00 H +ATOM 101 CB ALA B 5 7.046 1.166 -0.746 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.437 0.271 -0.473 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.607 1.351 0.142 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.539 2.107 -0.982 1.00 0.00 H +ATOM 105 C ALA B 5 8.958 -0.455 -1.616 1.00 0.00 C +ATOM 106 O ALA B 5 10.063 -0.177 -1.118 1.00 0.00 O +ATOM 107 OXT ALA B 5 8.546 -1.652 -1.795 1.00 0.00 O +TER 108 ALA B 5 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -3.565 -4.341 2.276 1.00 0.00 N +ATOM 2 H ALA A 1 -3.006 -3.549 2.487 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.225 -4.505 3.037 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.045 -4.206 1.367 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.708 -5.512 2.266 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.304 -5.538 3.295 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.577 -6.728 2.120 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.209 -6.916 2.966 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.029 -6.776 1.114 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.972 -7.608 2.005 1.00 0.00 H +ATOM 11 C ALA A 1 -1.532 -5.479 1.257 1.00 0.00 C +ATOM 12 O ALA A 1 -0.487 -6.038 1.592 1.00 0.00 O +HETATM 13 N CYM A 2 -1.479 -4.819 0.085 1.00 0.00 N +HETATM 14 H CYM A 2 -0.778 -5.137 -0.537 1.00 0.00 H +HETATM 15 CA CYM A 2 -2.520 -3.962 -0.543 1.00 0.00 C +HETATM 16 HA CYM A 2 -2.069 -3.906 -1.560 1.00 0.00 H +HETATM 17 CB CYM A 2 -3.738 -4.709 -1.064 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -4.115 -4.263 -1.921 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -4.576 -4.573 -0.358 1.00 0.00 H +HETATM 20 SG CYM A 2 -3.416 -6.442 -1.441 1.00 0.00 S +HETATM 21 C CYM A 2 -2.765 -2.473 -0.078 1.00 0.00 C +HETATM 22 O CYM A 2 -1.832 -1.690 -0.066 1.00 0.00 O +HETATM 23 N CYM A 3 -3.983 -2.090 0.310 1.00 0.00 N +HETATM 24 H CYM A 3 -4.721 -2.733 0.106 1.00 0.00 H +HETATM 25 CA CYM A 3 -4.530 -0.990 1.001 1.00 0.00 C +HETATM 26 HA CYM A 3 -4.368 -0.108 0.320 1.00 0.00 H +HETATM 27 CB CYM A 3 -6.000 -1.438 1.103 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.530 -1.296 0.166 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -6.513 -0.692 1.780 1.00 0.00 H +HETATM 30 SG CYM A 3 -6.344 -3.208 1.504 1.00 0.00 S +HETATM 31 C CYM A 3 -3.831 -0.664 2.312 1.00 0.00 C +HETATM 32 O CYM A 3 -4.200 0.300 2.980 1.00 0.00 O +HETATM 33 N CYM A 4 -2.771 -1.320 2.672 1.00 0.00 N +HETATM 34 H CYM A 4 -2.336 -1.837 1.940 1.00 0.00 H +HETATM 35 CA CYM A 4 -2.167 -1.327 3.946 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.025 -1.217 4.650 1.00 0.00 H +HETATM 37 CB CYM A 4 -1.483 -2.719 4.245 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -0.671 -2.544 4.967 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -1.123 -3.189 3.337 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.708 -3.833 5.004 1.00 0.00 S +HETATM 41 C CYM A 4 -1.174 -0.166 4.049 1.00 0.00 C +HETATM 42 O CYM A 4 -0.611 0.197 3.040 1.00 0.00 O +ATOM 43 N ALA A 5 -1.081 0.482 5.215 1.00 0.00 N +ATOM 44 H ALA A 5 -1.531 0.077 5.938 1.00 0.00 H +ATOM 45 CA ALA A 5 -0.295 1.707 5.537 1.00 0.00 C +ATOM 46 HA ALA A 5 0.661 1.620 5.008 1.00 0.00 H +ATOM 47 CB ALA A 5 -1.069 2.971 5.046 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.078 2.977 5.485 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -0.512 3.778 5.418 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -0.987 3.017 3.940 1.00 0.00 H +ATOM 51 C ALA A 5 0.041 1.744 7.061 1.00 0.00 C +ATOM 52 O ALA A 5 1.007 2.491 7.372 1.00 0.00 O +ATOM 53 OXT ALA A 5 -0.726 1.165 7.858 1.00 0.00 O +TER 54 ALA A 5 +ATOM 55 N ALA B 1 -1.168 0.977 0.346 1.00 0.00 N +ATOM 56 H ALA B 1 -1.827 1.496 0.922 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.259 -0.042 0.492 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.477 1.203 -0.592 1.00 0.00 H +ATOM 59 CA ALA B 1 0.189 1.414 0.553 1.00 0.00 C +ATOM 60 HA ALA B 1 0.347 1.422 1.597 1.00 0.00 H +ATOM 61 CB ALA B 1 1.151 0.396 -0.051 1.00 0.00 C +ATOM 62 HB1 ALA B 1 0.869 -0.594 0.073 1.00 0.00 H +ATOM 63 HB2 ALA B 1 1.352 0.705 -1.128 1.00 0.00 H +ATOM 64 HB3 ALA B 1 2.216 0.471 0.249 1.00 0.00 H +ATOM 65 C ALA B 1 0.388 2.782 -0.041 1.00 0.00 C +ATOM 66 O ALA B 1 0.948 3.647 0.615 1.00 0.00 O +HETATM 67 N CYM B 2 0.014 3.140 -1.294 1.00 0.00 N +HETATM 68 H CYM B 2 0.183 4.107 -1.477 1.00 0.00 H +HETATM 69 CA CYM B 2 -0.518 2.306 -2.354 1.00 0.00 C +HETATM 70 HA CYM B 2 -0.734 1.271 -2.030 1.00 0.00 H +HETATM 71 CB CYM B 2 -1.849 2.973 -2.763 1.00 0.00 C +HETATM 72 HB3 CYM B 2 -2.231 2.609 -3.728 1.00 0.00 H +HETATM 73 HB2 CYM B 2 -1.708 4.039 -2.929 1.00 0.00 H +HETATM 74 SG CYM B 2 -3.078 2.645 -1.410 1.00 0.00 S +HETATM 75 C CYM B 2 0.508 2.232 -3.515 1.00 0.00 C +HETATM 76 O CYM B 2 0.452 1.200 -4.206 1.00 0.00 O +HETATM 77 N CYM B 3 1.412 3.218 -3.608 1.00 0.00 N +HETATM 78 H CYM B 3 1.219 4.034 -3.046 1.00 0.00 H +HETATM 79 CA CYM B 3 2.607 3.133 -4.434 1.00 0.00 C +HETATM 80 HA CYM B 3 2.376 2.923 -5.439 1.00 0.00 H +HETATM 81 CB CYM B 3 3.196 4.507 -4.420 1.00 0.00 C +HETATM 82 HB3 CYM B 3 4.102 4.457 -4.981 1.00 0.00 H +HETATM 83 HB2 CYM B 3 3.520 4.766 -3.434 1.00 0.00 H +HETATM 84 SG CYM B 3 2.005 5.777 -4.995 1.00 0.00 S +HETATM 85 C CYM B 3 3.543 1.966 -3.952 1.00 0.00 C +HETATM 86 O CYM B 3 3.369 1.420 -2.896 1.00 0.00 O +HETATM 87 N CYM B 4 4.522 1.657 -4.881 1.00 0.00 N +HETATM 88 H CYM B 4 4.442 2.173 -5.778 1.00 0.00 H +HETATM 89 CA CYM B 4 5.608 0.667 -4.848 1.00 0.00 C +HETATM 90 HA CYM B 4 5.009 -0.292 -4.617 1.00 0.00 H +HETATM 91 CB CYM B 4 6.120 0.724 -6.309 1.00 0.00 C +HETATM 92 HB3 CYM B 4 6.779 1.576 -6.439 1.00 0.00 H +HETATM 93 HB2 CYM B 4 5.243 0.741 -6.911 1.00 0.00 H +HETATM 94 SG CYM B 4 7.075 -0.617 -6.947 1.00 0.00 S +HETATM 95 C CYM B 4 6.653 1.054 -3.692 1.00 0.00 C +HETATM 96 O CYM B 4 7.117 2.146 -3.661 1.00 0.00 O +ATOM 97 N ALA B 5 6.921 0.157 -2.775 1.00 0.00 N +ATOM 98 H ALA B 5 6.511 -0.740 -2.772 1.00 0.00 H +ATOM 99 CA ALA B 5 7.725 0.415 -1.616 1.00 0.00 C +ATOM 100 HA ALA B 5 8.456 1.143 -1.991 1.00 0.00 H +ATOM 101 CB ALA B 5 6.741 0.830 -0.458 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.343 -0.107 -0.112 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.290 1.312 0.437 1.00 0.00 H +ATOM 104 HB3 ALA B 5 5.906 1.422 -0.819 1.00 0.00 H +ATOM 105 C ALA B 5 8.620 -0.710 -1.293 1.00 0.00 C +ATOM 106 O ALA B 5 9.822 -0.541 -1.309 1.00 0.00 O +ATOM 107 OXT ALA B 5 8.152 -1.833 -1.034 1.00 0.00 O +TER 108 ALA B 5 +ENDMDL +CONECT 11 13 +CONECT 13 11 14 15 +CONECT 14 13 +CONECT 15 13 16 17 21 +CONECT 16 15 +CONECT 17 15 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 +CONECT 21 15 22 23 +CONECT 22 21 +CONECT 23 21 24 25 +CONECT 24 23 +CONECT 25 23 26 27 31 +CONECT 26 25 +CONECT 27 25 28 29 30 +CONECT 28 27 +CONECT 29 27 +CONECT 30 27 +CONECT 31 25 32 33 +CONECT 32 31 +CONECT 33 31 34 35 +CONECT 34 33 +CONECT 35 33 36 37 41 +CONECT 36 35 +CONECT 37 35 38 39 40 +CONECT 38 37 +CONECT 39 37 +CONECT 40 37 +CONECT 41 43 35 42 +CONECT 42 41 +CONECT 43 41 +CONECT 65 67 +CONECT 67 65 68 69 +CONECT 68 67 +CONECT 69 67 70 71 75 +CONECT 70 69 +CONECT 71 69 72 73 74 +CONECT 72 71 +CONECT 73 71 +CONECT 74 71 +CONECT 75 69 76 77 +CONECT 76 75 +CONECT 77 75 78 79 +CONECT 78 77 +CONECT 79 77 80 81 85 +CONECT 80 79 +CONECT 81 79 82 83 84 +CONECT 82 81 +CONECT 83 81 +CONECT 84 81 +CONECT 85 79 86 87 +CONECT 86 85 +CONECT 87 85 88 89 +CONECT 88 87 +CONECT 89 87 90 91 95 +CONECT 90 89 +CONECT 91 89 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 +CONECT 95 97 89 96 +CONECT 96 95 +CONECT 97 95 +END diff --git a/amber/test/cases/protein.12/test.0.leap b/amber/test/cases/protein.12/test.0.leap new file mode 100644 index 00000000..c9420aea --- /dev/null +++ b/amber/test/cases/protein.12/test.0.leap @@ -0,0 +1,14 @@ +source leaprc.protein.ff15ipq +chain_1 = sequence { ACE CYX NME MTB } +chain_2 = sequence { NNLE NLE NLE NLE CNLE } +chain_3 = sequence { NASH ALA CASH } +chain_4 = sequence { NCYM ALA CCYM } +chain_5 = sequence { NGLH ALA CGLH } +chain_6 = sequence { NALA ALA CLYN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +bond test_case.2.SG test_case.4.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.1.leap b/amber/test/cases/protein.12/test.1.leap new file mode 100644 index 00000000..66400f6a --- /dev/null +++ b/amber/test/cases/protein.12/test.1.leap @@ -0,0 +1,14 @@ +source leaprc.protein.ff15ipq-vac +chain_1 = sequence { ACE CYX NME MTB } +chain_2 = sequence { NNLE NLE NLE NLE CNLE } +chain_3 = sequence { NASH ALA CASH } +chain_4 = sequence { NCYM ALA CCYM } +chain_5 = sequence { NGLH ALA CGLH } +chain_6 = sequence { NALA ALA CLYN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +bond test_case.2.SG test_case.4.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.2.leap b/amber/test/cases/protein.12/test.2.leap new file mode 100644 index 00000000..d0c66b54 --- /dev/null +++ b/amber/test/cases/protein.12/test.2.leap @@ -0,0 +1,14 @@ +source leaprc.protein.ff19ipq +chain_1 = sequence { ACE CYX NME MTB } +chain_2 = sequence { NNLE NLE NLE NLE CNLE } +chain_3 = sequence { NASH ALA CASH } +chain_4 = sequence { NCYM ALA CCYM } +chain_5 = sequence { NGLH ALA CGLH } +chain_6 = sequence { NALA ALA CLYN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +bond test_case.2.SG test_case.4.SG +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.3.leap b/amber/test/cases/protein.12/test.3.leap new file mode 100644 index 00000000..04bf58f0 --- /dev/null +++ b/amber/test/cases/protein.12/test.3.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.4.leap b/amber/test/cases/protein.12/test.4.leap new file mode 100644 index 00000000..432d76c1 --- /dev/null +++ b/amber/test/cases/protein.12/test.4.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.5.leap b/amber/test/cases/protein.12/test.5.leap new file mode 100644 index 00000000..d143d01c --- /dev/null +++ b/amber/test/cases/protein.12/test.5.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.12/test.json b/amber/test/cases/protein.12/test.json new file mode 100644 index 00000000..80f100fa --- /dev/null +++ b/amber/test/cases/protein.12/test.json @@ -0,0 +1,26 @@ +[ + [ + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] + ], + [ + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] + ], + [ + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.12/test.pdb b/amber/test/cases/protein.12/test.pdb new file mode 100644 index 00000000..ff798ea9 --- /dev/null +++ b/amber/test/cases/protein.12/test.pdb @@ -0,0 +1,1674 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +HETATM 1 H1 ACE A 1 -5.360 -2.700 -3.520 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.558 -1.977 -4.337 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.507 -1.632 -4.676 1.00 0.00 H +HETATM 4 H3 ACE A 1 -4.907 -1.845 -5.150 1.00 0.00 H +HETATM 5 C ACE A 1 -5.298 -0.667 -3.578 1.00 0.00 C +HETATM 6 O ACE A 1 -5.841 -0.516 -2.434 1.00 0.00 O +ATOM 7 N CYS A 2 -4.420 0.061 -4.068 1.00 0.00 N +ATOM 8 H CYS A 2 -3.971 -0.183 -4.804 1.00 0.00 H +ATOM 9 CA CYS A 2 -4.195 1.442 -3.707 1.00 0.00 C +ATOM 10 HA CYS A 2 -4.198 1.421 -2.435 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.065 2.109 -4.402 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -2.486 1.330 -4.404 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -2.633 2.884 -3.901 1.00 0.00 H +ATOM 14 SG CYS A 2 -3.226 2.763 -6.040 1.00 0.00 S +ATOM 15 C CYS A 2 -5.555 2.316 -3.837 1.00 0.00 C +ATOM 16 O CYS A 2 -6.574 2.182 -4.623 1.00 0.00 O +HETATM 17 N NME A 3 -5.607 3.359 -2.904 1.00 0.00 N +HETATM 18 H NME A 3 -6.619 3.502 -3.319 1.00 0.00 H +HETATM 19 C NME A 3 -4.808 3.936 -1.970 1.00 0.00 C +HETATM 20 H1 NME A 3 -5.538 4.561 -1.442 1.00 0.00 H +HETATM 21 H2 NME A 3 -4.533 3.148 -1.348 1.00 0.00 H +HETATM 22 H3 NME A 3 -3.810 4.471 -2.266 1.00 0.00 H +TER 23 NME A 3 +HETATM 24 SG MTB B 1 -3.588 1.041 -7.070 1.00 0.00 S +HETATM 25 CB MTB B 1 -5.420 0.784 -7.129 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.981 1.703 -7.080 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.841 0.215 -6.159 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -5.598 0.079 -7.940 1.00 0.00 H +TER 29 MTB B 1 +HETATM 30 N NLE C 1 -6.090 -2.613 -0.393 1.00 0.00 N +HETATM 31 H1 NLE C 1 -5.663 -3.477 -0.725 1.00 0.00 H +HETATM 32 H2 NLE C 1 -7.077 -2.725 -0.425 1.00 0.00 H +HETATM 33 H3 NLE C 1 -5.701 -2.165 -1.153 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.514 -1.914 0.773 1.00 0.00 C +HETATM 35 HA NLE C 1 -4.447 -2.027 0.498 1.00 0.00 H +HETATM 36 CB NLE C 1 -5.932 -0.503 0.827 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -5.375 -0.005 1.748 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -5.346 -0.338 -0.053 1.00 0.00 H +HETATM 39 CG NLE C 1 -7.408 -0.321 0.353 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -7.924 -1.011 0.970 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -7.815 -0.540 -0.602 1.00 0.00 H +HETATM 42 CD NLE C 1 -7.850 1.215 0.598 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -8.976 1.246 0.615 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -7.501 1.685 1.361 1.00 0.00 H +HETATM 45 CE NLE C 1 -7.309 2.155 -0.292 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -7.625 3.135 -0.147 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -6.181 2.376 -0.246 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -7.865 1.747 -1.129 1.00 0.00 H +HETATM 49 C NLE C 1 -5.548 -2.735 1.990 1.00 0.00 C +HETATM 50 O NLE C 1 -6.722 -3.021 2.589 1.00 0.00 O +HETATM 51 N NLE C 2 -4.349 -2.978 2.526 1.00 0.00 N +HETATM 52 H NLE C 2 -3.500 -3.285 1.953 1.00 0.00 H +HETATM 53 CA NLE C 2 -4.160 -3.472 3.871 1.00 0.00 C +HETATM 54 HA NLE C 2 -4.648 -4.394 4.202 1.00 0.00 H +HETATM 55 CB NLE C 2 -2.682 -3.941 3.958 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -2.271 -3.644 4.762 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -2.352 -5.009 4.075 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.532 -3.403 3.164 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.726 -3.063 3.806 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -1.700 -2.526 2.668 1.00 0.00 H +HETATM 61 CD NLE C 2 -0.931 -4.326 2.123 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -0.058 -4.820 2.319 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -1.713 -4.901 1.516 1.00 0.00 H +HETATM 64 CE NLE C 2 -0.263 -3.140 1.132 1.00 0.00 C +HETATM 65 HE1 NLE C 2 0.513 -3.504 0.378 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -1.122 -2.519 0.822 1.00 0.00 H +HETATM 67 HE3 NLE C 2 0.370 -2.791 1.907 1.00 0.00 H +HETATM 68 C NLE C 2 -4.644 -2.475 5.068 1.00 0.00 C +HETATM 69 O NLE C 2 -5.447 -2.998 5.827 1.00 0.00 O +HETATM 70 N NLE C 3 -4.319 -1.116 5.093 1.00 0.00 N +HETATM 71 H NLE C 3 -4.786 -0.721 5.816 1.00 0.00 H +HETATM 72 CA NLE C 3 -2.984 -0.631 4.786 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.167 -1.529 5.032 1.00 0.00 H +HETATM 74 CB NLE C 3 -2.920 -0.015 3.312 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -1.958 0.190 3.229 1.00 0.00 H +HETATM 76 HB3 NLE C 3 -3.181 -0.811 2.535 1.00 0.00 H +HETATM 77 CG NLE C 3 -3.762 1.261 3.179 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -3.539 1.908 4.064 1.00 0.00 H +HETATM 79 HG3 NLE C 3 -4.652 0.843 3.314 1.00 0.00 H +HETATM 80 CD NLE C 3 -3.449 2.113 1.916 1.00 0.00 C +HETATM 81 HD2 NLE C 3 -2.398 2.437 1.928 1.00 0.00 H +HETATM 82 HD3 NLE C 3 -3.759 1.474 1.016 1.00 0.00 H +HETATM 83 CE NLE C 3 -4.142 3.376 1.759 1.00 0.00 C +HETATM 84 HE1 NLE C 3 -5.135 3.330 1.604 1.00 0.00 H +HETATM 85 HE2 NLE C 3 -4.028 4.118 2.450 1.00 0.00 H +HETATM 86 HE3 NLE C 3 -3.708 3.669 0.844 1.00 0.00 H +HETATM 87 C NLE C 3 -2.829 0.414 5.854 1.00 0.00 C +HETATM 88 O NLE C 3 -3.578 0.701 6.789 1.00 0.00 O +HETATM 89 N NLE C 4 -1.618 0.958 5.700 1.00 0.00 N +HETATM 90 H NLE C 4 -0.895 0.591 5.220 1.00 0.00 H +HETATM 91 CA NLE C 4 -1.262 2.314 6.102 1.00 0.00 C +HETATM 92 HA NLE C 4 -2.064 3.076 6.581 1.00 0.00 H +HETATM 93 CB NLE C 4 -0.311 2.354 7.270 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.042 3.337 7.547 1.00 0.00 H +HETATM 95 HB3 NLE C 4 -0.976 2.012 8.090 1.00 0.00 H +HETATM 96 CG NLE C 4 1.076 1.569 7.078 1.00 0.00 C +HETATM 97 HG2 NLE C 4 2.020 2.325 7.302 1.00 0.00 H +HETATM 98 HG3 NLE C 4 1.198 1.121 6.083 1.00 0.00 H +HETATM 99 CD NLE C 4 1.360 0.529 8.108 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.291 -0.027 8.164 1.00 0.00 H +HETATM 101 HD3 NLE C 4 1.450 1.050 9.053 1.00 0.00 H +HETATM 102 CE NLE C 4 0.364 -0.656 8.226 1.00 0.00 C +HETATM 103 HE1 NLE C 4 0.812 -1.371 9.148 1.00 0.00 H +HETATM 104 HE2 NLE C 4 -0.717 -0.296 8.279 1.00 0.00 H +HETATM 105 HE3 NLE C 4 0.697 -1.244 7.367 1.00 0.00 H +HETATM 106 C NLE C 4 -0.735 3.166 4.899 1.00 0.00 C +HETATM 107 O NLE C 4 -0.506 2.507 3.892 1.00 0.00 O +HETATM 108 N NLE C 5 -0.513 4.484 5.077 1.00 0.00 N +HETATM 109 H NLE C 5 -0.294 4.959 5.872 1.00 0.00 H +HETATM 110 CA NLE C 5 -0.022 5.222 3.803 1.00 0.00 C +HETATM 111 HA NLE C 5 0.106 4.344 2.985 1.00 0.00 H +HETATM 112 CB NLE C 5 -1.185 6.147 3.461 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -2.070 5.794 3.912 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -1.223 7.138 3.557 1.00 0.00 H +HETATM 115 CG NLE C 5 -1.521 6.005 1.964 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -1.479 4.968 1.495 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -0.662 6.281 1.730 1.00 0.00 H +HETATM 118 CD NLE C 5 -2.560 6.975 1.365 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -3.636 6.707 1.586 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -2.313 7.911 1.669 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.552 7.035 -0.030 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -2.981 8.209 -0.142 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -1.603 7.075 -0.447 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -3.117 6.210 -0.583 1.00 0.00 H +HETATM 125 C NLE C 5 1.381 5.670 3.960 1.00 0.00 C +HETATM 126 O NLE C 5 1.748 6.898 3.912 1.00 0.00 O +HETATM 127 OXT NLE C 5 2.321 4.784 4.110 1.00 0.00 O +TER 128 NLE C 5 +HETATM 129 N XXX D 1 0.315 -3.398 -5.506 1.00 0.00 N +HETATM 130 H XXX D 1 0.937 -3.614 -6.111 1.00 0.00 H +HETATM 131 H2 XXX D 1 0.965 -3.678 -4.720 1.00 0.00 H +HETATM 132 H3 XXX D 1 -0.370 -4.149 -5.514 1.00 0.00 H +HETATM 133 CA XXX D 1 -0.167 -1.942 -5.540 1.00 0.00 C +HETATM 134 HA XXX D 1 0.662 -1.247 -5.386 1.00 0.00 H +HETATM 135 CB XXX D 1 -0.605 -1.563 -7.124 1.00 0.00 C +HETATM 136 HB2 XXX D 1 0.177 -0.838 -7.453 1.00 0.00 H +HETATM 137 HB3 XXX D 1 -1.618 -0.990 -7.084 1.00 0.00 H +HETATM 138 CG XXX D 1 -0.251 -2.521 -8.164 1.00 0.00 C +HETATM 139 OD1 XXX D 1 0.715 -3.202 -8.190 1.00 0.00 O +HETATM 140 OD2 XXX D 1 -1.118 -2.527 -9.106 1.00 0.00 O +HETATM 141 HD2 XXX D 1 -0.910 -3.068 -9.846 1.00 0.00 H +HETATM 142 C XXX D 1 -1.376 -1.725 -4.653 1.00 0.00 C +HETATM 143 O XXX D 1 -2.470 -2.256 -4.835 1.00 0.00 O +ATOM 144 N ALA D 2 -0.916 -1.197 -3.552 1.00 0.00 N +ATOM 145 H ALA D 2 -0.608 -0.138 -3.679 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.109 -1.778 -2.258 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.397 -1.358 -1.533 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.571 -1.590 -1.761 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.959 -0.799 -1.822 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -3.378 -1.929 -2.446 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -2.719 -1.987 -0.829 1.00 0.00 H +ATOM 152 C ALA D 2 -0.582 -3.169 -2.193 1.00 0.00 C +ATOM 153 O ALA D 2 0.489 -3.522 -2.587 1.00 0.00 O +HETATM 154 N XXX D 3 -1.236 -4.258 -1.805 1.00 0.00 N +HETATM 155 H XXX D 3 -0.679 -5.216 -1.897 1.00 0.00 H +HETATM 156 CA XXX D 3 -2.689 -4.568 -2.438 1.00 0.00 C +HETATM 157 HA XXX D 3 -2.902 -3.902 -3.211 1.00 0.00 H +HETATM 158 CB XXX D 3 -2.540 -5.874 -3.058 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -3.594 -6.171 -3.166 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -2.078 -6.522 -2.433 1.00 0.00 H +HETATM 161 CG XXX D 3 -1.860 -5.998 -4.390 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -2.411 -5.913 -5.483 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -0.441 -5.996 -4.345 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -0.096 -6.013 -5.059 1.00 0.00 H +HETATM 165 C XXX D 3 -3.912 -4.545 -1.344 1.00 0.00 C +HETATM 166 O XXX D 3 -5.023 -4.577 -1.910 1.00 0.00 O +HETATM 167 OXT XXX D 3 -3.789 -4.270 -0.168 1.00 0.00 O +TER 168 XXX D 3 +HETATM 169 N CYM E 1 2.563 2.778 -5.024 1.00 0.00 N +HETATM 170 H1 CYM E 1 2.647 2.392 -5.841 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.334 3.249 -4.715 1.00 0.00 H +HETATM 172 H3 CYM E 1 2.356 1.905 -4.285 1.00 0.00 H +HETATM 173 CA CYM E 1 1.235 3.495 -5.157 1.00 0.00 C +HETATM 174 HA CYM E 1 1.230 4.471 -5.847 1.00 0.00 H +HETATM 175 CB CYM E 1 0.465 2.603 -6.018 1.00 0.00 C +HETATM 176 HB2 CYM E 1 0.262 1.873 -5.276 1.00 0.00 H +HETATM 177 HB3 CYM E 1 -0.542 3.114 -6.233 1.00 0.00 H +HETATM 178 SG CYM E 1 1.459 2.193 -7.552 1.00 0.00 S +HETATM 179 C CYM E 1 0.523 3.865 -3.806 1.00 0.00 C +HETATM 180 O CYM E 1 -0.487 4.543 -3.892 1.00 0.00 O +ATOM 181 N ALA E 2 1.014 3.388 -2.667 1.00 0.00 N +ATOM 182 H ALA E 2 1.523 2.588 -2.822 1.00 0.00 H +ATOM 183 CA ALA E 2 0.454 3.737 -1.318 1.00 0.00 C +ATOM 184 HA ALA E 2 0.559 4.857 -1.034 1.00 0.00 H +ATOM 185 CB ALA E 2 -0.935 3.148 -1.104 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -0.828 2.324 -1.884 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -0.811 2.864 -0.279 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -1.520 3.894 -1.017 1.00 0.00 H +ATOM 189 C ALA E 2 1.379 3.134 -0.283 1.00 0.00 C +ATOM 190 O ALA E 2 1.720 3.833 0.687 1.00 0.00 O +HETATM 191 N CYM E 3 2.041 1.955 -0.428 1.00 0.00 N +HETATM 192 H CYM E 3 2.877 1.662 0.054 1.00 0.00 H +HETATM 193 CA CYM E 3 1.435 0.623 -0.648 1.00 0.00 C +HETATM 194 HA CYM E 3 0.300 0.733 -0.353 1.00 0.00 H +HETATM 195 CB CYM E 3 1.897 -0.236 -1.801 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.844 -0.304 -1.645 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.583 -1.201 -1.739 1.00 0.00 H +HETATM 198 SG CYM E 3 1.342 0.525 -3.395 1.00 0.00 S +HETATM 199 C CYM E 3 1.691 -0.250 0.628 1.00 0.00 C +HETATM 200 O CYM E 3 2.501 -1.291 0.753 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.033 0.113 1.742 1.00 0.00 O +TER 202 CYM E 3 +ATOM 203 N GLU F 1 2.167 2.336 3.035 1.00 0.00 N +ATOM 204 H GLU F 1 2.394 2.990 2.129 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.785 2.907 3.890 1.00 0.00 H +ATOM 206 H3 GLU F 1 1.408 1.736 2.873 1.00 0.00 H +ATOM 207 CA GLU F 1 3.559 1.619 3.154 1.00 0.00 C +ATOM 208 HA GLU F 1 3.938 1.119 2.284 1.00 0.00 H +ATOM 209 CB GLU F 1 4.641 2.677 3.397 1.00 0.00 C +ATOM 210 HB2 GLU F 1 4.484 3.036 4.336 1.00 0.00 H +ATOM 211 HB3 GLU F 1 5.679 2.158 3.304 1.00 0.00 H +ATOM 212 CG GLU F 1 4.758 3.841 2.295 1.00 0.00 C +ATOM 213 HG2 GLU F 1 3.721 4.136 2.027 1.00 0.00 H +ATOM 214 HG3 GLU F 1 5.404 4.491 2.745 1.00 0.00 H +ATOM 215 CD GLU F 1 5.173 3.325 0.930 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.832 2.207 0.410 1.00 0.00 O +ATOM 217 OE2 GLU F 1 5.967 4.139 0.196 1.00 0.00 O +ATOM 218 HE2 GLU F 1 6.151 3.790 -0.682 1.00 0.00 H +ATOM 219 C GLU F 1 3.611 0.561 4.247 1.00 0.00 C +ATOM 220 O GLU F 1 3.887 0.916 5.418 1.00 0.00 O +ATOM 221 N ALA F 2 3.508 -0.717 3.710 1.00 0.00 N +ATOM 222 H ALA F 2 3.206 -0.424 2.732 1.00 0.00 H +ATOM 223 CA ALA F 2 3.713 -2.033 4.261 1.00 0.00 C +ATOM 224 HA ALA F 2 4.453 -2.676 3.808 1.00 0.00 H +ATOM 225 CB ALA F 2 4.385 -1.994 5.692 1.00 0.00 C +ATOM 226 HB1 ALA F 2 5.223 -1.172 5.746 1.00 0.00 H +ATOM 227 HB2 ALA F 2 3.729 -1.436 6.513 1.00 0.00 H +ATOM 228 HB3 ALA F 2 4.415 -2.785 6.369 1.00 0.00 H +ATOM 229 C ALA F 2 2.445 -2.863 4.307 1.00 0.00 C +ATOM 230 O ALA F 2 1.508 -2.429 5.082 1.00 0.00 O +ATOM 231 N GLU F 3 2.229 -3.864 3.482 1.00 0.00 N +ATOM 232 H GLU F 3 1.304 -3.989 3.317 1.00 0.00 H +ATOM 233 CA GLU F 3 3.142 -4.551 2.708 1.00 0.00 C +ATOM 234 HA GLU F 3 3.766 -4.025 2.120 1.00 0.00 H +ATOM 235 CB GLU F 3 4.119 -5.340 3.582 1.00 0.00 C +ATOM 236 HB2 GLU F 3 4.706 -4.571 4.181 1.00 0.00 H +ATOM 237 HB3 GLU F 3 3.723 -5.974 4.318 1.00 0.00 H +ATOM 238 CG GLU F 3 5.100 -6.400 2.941 1.00 0.00 C +ATOM 239 HG2 GLU F 3 5.620 -6.827 3.669 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.778 -7.126 2.300 1.00 0.00 H +ATOM 241 CD GLU F 3 5.999 -5.765 1.883 1.00 0.00 C +ATOM 242 OE1 GLU F 3 6.806 -6.416 1.111 1.00 0.00 O +ATOM 243 OE2 GLU F 3 6.250 -4.480 2.062 1.00 0.00 O +ATOM 244 HE2 GLU F 3 7.002 -4.037 1.695 1.00 0.00 H +ATOM 245 C GLU F 3 2.530 -5.614 1.670 1.00 0.00 C +ATOM 246 O GLU F 3 1.960 -6.659 2.095 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.578 -5.382 0.396 1.00 0.00 O +TER 248 GLU F 3 +ATOM 249 N ALA G 1 3.036 -3.247 -1.078 1.00 0.00 N +ATOM 250 H ALA G 1 3.032 -4.141 -0.720 1.00 0.00 H +ATOM 251 H2 ALA G 1 2.105 -3.080 -1.529 1.00 0.00 H +ATOM 252 H3 ALA G 1 3.016 -2.620 -0.283 1.00 0.00 H +ATOM 253 CA ALA G 1 4.193 -2.950 -2.119 1.00 0.00 C +ATOM 254 HA ALA G 1 4.644 -2.086 -1.955 1.00 0.00 H +ATOM 255 CB ALA G 1 5.214 -4.255 -1.977 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.862 -3.955 -2.809 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.682 -4.555 -1.092 1.00 0.00 H +ATOM 258 HB3 ALA G 1 4.568 -5.176 -2.179 1.00 0.00 H +ATOM 259 C ALA G 1 3.657 -2.792 -3.473 1.00 0.00 C +ATOM 260 O ALA G 1 3.212 -3.731 -4.089 1.00 0.00 O +ATOM 261 N ALA G 2 3.908 -1.573 -3.864 1.00 0.00 N +ATOM 262 H ALA G 2 3.951 -0.836 -3.432 1.00 0.00 H +ATOM 263 CA ALA G 2 4.468 -1.085 -5.230 1.00 0.00 C +ATOM 264 HA ALA G 2 5.039 -2.072 -5.324 1.00 0.00 H +ATOM 265 CB ALA G 2 3.379 -0.819 -6.253 1.00 0.00 C +ATOM 266 HB1 ALA G 2 2.944 0.161 -5.823 1.00 0.00 H +ATOM 267 HB2 ALA G 2 3.736 -0.655 -7.419 1.00 0.00 H +ATOM 268 HB3 ALA G 2 2.714 -1.885 -6.490 1.00 0.00 H +ATOM 269 C ALA G 2 5.349 0.054 -4.939 1.00 0.00 C +ATOM 270 O ALA G 2 4.972 1.297 -5.111 1.00 0.00 O +HETATM 271 N LYN G 3 6.544 -0.164 -4.487 1.00 0.00 N +HETATM 272 H LYN G 3 6.873 -1.094 -4.222 1.00 0.00 H +HETATM 273 CA LYN G 3 7.423 0.783 -3.912 1.00 0.00 C +HETATM 274 HA LYN G 3 7.765 1.286 -4.762 1.00 0.00 H +HETATM 275 CB LYN G 3 6.968 1.443 -2.689 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.986 1.725 -2.786 1.00 0.00 H +HETATM 277 HB3 LYN G 3 7.537 2.270 -2.609 1.00 0.00 H +HETATM 278 CG LYN G 3 7.239 0.797 -1.329 1.00 0.00 C +HETATM 279 HG2 LYN G 3 6.787 1.671 -0.918 1.00 0.00 H +HETATM 280 HG3 LYN G 3 8.192 0.590 -1.049 1.00 0.00 H +HETATM 281 CD LYN G 3 6.278 -0.482 -1.082 1.00 0.00 C +HETATM 282 HD2 LYN G 3 6.645 -1.347 -1.804 1.00 0.00 H +HETATM 283 HD3 LYN G 3 5.151 -0.550 -1.417 1.00 0.00 H +HETATM 284 CE LYN G 3 6.098 -0.887 0.383 1.00 0.00 C +HETATM 285 HE2 LYN G 3 5.518 -1.694 0.494 1.00 0.00 H +HETATM 286 HE3 LYN G 3 5.860 -0.183 1.140 1.00 0.00 H +HETATM 287 NZ LYN G 3 7.308 -1.518 0.845 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 8.135 -1.603 0.122 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 7.238 -2.437 1.049 1.00 0.00 H +HETATM 290 C LYN G 3 8.712 -0.149 -3.740 1.00 0.00 C +HETATM 291 O LYN G 3 8.703 -1.358 -3.535 1.00 0.00 O +HETATM 292 OXT LYN G 3 9.920 0.421 -3.736 1.00 0.00 O +TER 293 LYN G 3 +ENDMDL +MODEL 2 +HETATM 1 H1 ACE A 1 -4.666 -2.809 -4.506 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.604 -2.122 -4.666 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.581 -2.723 -4.593 1.00 0.00 H +HETATM 4 H3 ACE A 1 -5.344 -1.874 -5.730 1.00 0.00 H +HETATM 5 C ACE A 1 -5.585 -0.815 -3.791 1.00 0.00 C +HETATM 6 O ACE A 1 -6.373 -0.689 -2.827 1.00 0.00 O +ATOM 7 N CYS A 2 -4.566 -0.006 -4.212 1.00 0.00 N +ATOM 8 H CYS A 2 -3.927 -0.277 -4.925 1.00 0.00 H +ATOM 9 CA CYS A 2 -4.359 1.354 -3.668 1.00 0.00 C +ATOM 10 HA CYS A 2 -4.084 1.312 -2.685 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.161 1.928 -4.459 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -2.440 1.236 -4.699 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -2.742 2.804 -3.940 1.00 0.00 H +ATOM 14 SG CYS A 2 -3.538 2.544 -6.170 1.00 0.00 S +ATOM 15 C CYS A 2 -5.608 2.289 -3.773 1.00 0.00 C +ATOM 16 O CYS A 2 -6.436 2.103 -4.671 1.00 0.00 O +HETATM 17 N NME A 3 -5.642 3.242 -2.857 1.00 0.00 N +HETATM 18 H NME A 3 -6.392 3.851 -2.945 1.00 0.00 H +HETATM 19 C NME A 3 -4.669 3.487 -1.768 1.00 0.00 C +HETATM 20 H1 NME A 3 -5.001 4.376 -1.266 1.00 0.00 H +HETATM 21 H2 NME A 3 -4.511 2.549 -1.265 1.00 0.00 H +HETATM 22 H3 NME A 3 -3.768 3.913 -2.263 1.00 0.00 H +TER 23 NME A 3 +HETATM 24 SG MTB B 1 -3.437 0.950 -7.432 1.00 0.00 S +HETATM 25 CB MTB B 1 -5.245 0.597 -7.523 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.658 1.435 -8.058 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.749 0.536 -6.543 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -5.312 -0.309 -8.007 1.00 0.00 H +TER 29 MTB B 1 +HETATM 30 N NLE C 1 -6.555 -3.274 -0.301 1.00 0.00 N +HETATM 31 H1 NLE C 1 -5.929 -3.944 -0.562 1.00 0.00 H +HETATM 32 H2 NLE C 1 -7.292 -3.795 -0.145 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.793 -2.929 -1.224 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.785 -2.492 0.753 1.00 0.00 C +HETATM 35 HA NLE C 1 -4.787 -2.566 0.395 1.00 0.00 H +HETATM 36 CB NLE C 1 -6.213 -1.049 0.777 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -5.842 -0.398 1.573 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -5.824 -0.599 -0.087 1.00 0.00 H +HETATM 39 CG NLE C 1 -7.834 -0.827 0.643 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -8.371 -1.378 1.402 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -8.291 -1.063 -0.332 1.00 0.00 H +HETATM 42 CD NLE C 1 -8.273 0.631 0.725 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -9.343 0.820 0.444 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -8.081 0.949 1.768 1.00 0.00 H +HETATM 45 CE NLE C 1 -7.429 1.572 -0.184 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -7.783 2.591 0.119 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -6.345 1.602 -0.047 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -7.644 1.259 -1.260 1.00 0.00 H +HETATM 49 C NLE C 1 -5.694 -3.069 2.114 1.00 0.00 C +HETATM 50 O NLE C 1 -6.646 -3.398 2.765 1.00 0.00 O +HETATM 51 N NLE C 2 -4.443 -3.182 2.552 1.00 0.00 N +HETATM 52 H NLE C 2 -3.721 -3.058 1.846 1.00 0.00 H +HETATM 53 CA NLE C 2 -4.046 -3.531 3.982 1.00 0.00 C +HETATM 54 HA NLE C 2 -4.671 -4.432 4.191 1.00 0.00 H +HETATM 55 CB NLE C 2 -2.615 -4.073 4.057 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -2.414 -4.320 5.088 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -2.724 -5.088 3.663 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.418 -3.407 3.363 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.508 -3.206 3.971 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -1.738 -2.400 3.113 1.00 0.00 H +HETATM 61 CD NLE C 2 -1.060 -3.994 1.980 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -0.417 -4.996 2.078 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -2.016 -4.247 1.417 1.00 0.00 H +HETATM 64 CE NLE C 2 -0.386 -2.987 1.203 1.00 0.00 C +HETATM 65 HE1 NLE C 2 0.174 -3.447 0.327 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -1.168 -2.279 0.799 1.00 0.00 H +HETATM 67 HE3 NLE C 2 0.435 -2.547 1.738 1.00 0.00 H +HETATM 68 C NLE C 2 -4.561 -2.672 5.104 1.00 0.00 C +HETATM 69 O NLE C 2 -5.468 -3.166 5.822 1.00 0.00 O +HETATM 70 N NLE C 3 -4.263 -1.399 5.335 1.00 0.00 N +HETATM 71 H NLE C 3 -4.731 -0.927 6.163 1.00 0.00 H +HETATM 72 CA NLE C 3 -3.105 -0.693 4.830 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.299 -1.369 4.792 1.00 0.00 H +HETATM 74 CB NLE C 3 -3.166 -0.194 3.343 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -2.199 0.082 2.918 1.00 0.00 H +HETATM 76 HB3 NLE C 3 -3.709 -0.796 2.715 1.00 0.00 H +HETATM 77 CG NLE C 3 -4.015 1.107 3.276 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -3.758 1.841 4.074 1.00 0.00 H +HETATM 79 HG3 NLE C 3 -5.035 0.960 3.498 1.00 0.00 H +HETATM 80 CD NLE C 3 -3.784 2.004 1.977 1.00 0.00 C +HETATM 81 HD2 NLE C 3 -2.710 2.269 1.885 1.00 0.00 H +HETATM 82 HD3 NLE C 3 -4.163 1.440 1.186 1.00 0.00 H +HETATM 83 CE NLE C 3 -4.509 3.378 1.852 1.00 0.00 C +HETATM 84 HE1 NLE C 3 -5.603 3.268 2.032 1.00 0.00 H +HETATM 85 HE2 NLE C 3 -4.113 4.132 2.513 1.00 0.00 H +HETATM 86 HE3 NLE C 3 -4.444 3.693 0.751 1.00 0.00 H +HETATM 87 C NLE C 3 -2.767 0.358 5.935 1.00 0.00 C +HETATM 88 O NLE C 3 -3.614 0.770 6.791 1.00 0.00 O +HETATM 89 N NLE C 4 -1.539 0.857 5.685 1.00 0.00 N +HETATM 90 H NLE C 4 -1.063 0.239 4.958 1.00 0.00 H +HETATM 91 CA NLE C 4 -1.207 2.254 5.992 1.00 0.00 C +HETATM 92 HA NLE C 4 -2.149 2.625 6.357 1.00 0.00 H +HETATM 93 CB NLE C 4 -0.172 2.249 7.129 1.00 0.00 C +HETATM 94 HB2 NLE C 4 -0.011 3.231 7.517 1.00 0.00 H +HETATM 95 HB3 NLE C 4 -0.538 1.658 7.976 1.00 0.00 H +HETATM 96 CG NLE C 4 1.228 1.841 6.722 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.802 2.677 6.447 1.00 0.00 H +HETATM 98 HG3 NLE C 4 1.280 1.492 5.691 1.00 0.00 H +HETATM 99 CD NLE C 4 2.103 1.012 7.671 1.00 0.00 C +HETATM 100 HD2 NLE C 4 3.106 1.072 7.401 1.00 0.00 H +HETATM 101 HD3 NLE C 4 2.085 1.462 8.688 1.00 0.00 H +HETATM 102 CE NLE C 4 1.608 -0.436 7.684 1.00 0.00 C +HETATM 103 HE1 NLE C 4 2.062 -0.961 8.468 1.00 0.00 H +HETATM 104 HE2 NLE C 4 0.558 -0.514 7.937 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.883 -0.896 6.759 1.00 0.00 H +HETATM 106 C NLE C 4 -0.810 2.981 4.678 1.00 0.00 C +HETATM 107 O NLE C 4 -0.706 2.380 3.660 1.00 0.00 O +HETATM 108 N NLE C 5 -0.525 4.272 4.785 1.00 0.00 N +HETATM 109 H NLE C 5 -0.584 4.789 5.675 1.00 0.00 H +HETATM 110 CA NLE C 5 0.189 5.006 3.724 1.00 0.00 C +HETATM 111 HA NLE C 5 0.696 4.303 2.936 1.00 0.00 H +HETATM 112 CB NLE C 5 -0.854 5.912 3.027 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.714 5.270 3.051 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -1.117 6.892 3.437 1.00 0.00 H +HETATM 115 CG NLE C 5 -0.505 6.187 1.610 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -0.339 5.261 1.006 1.00 0.00 H +HETATM 117 HG3 NLE C 5 0.512 6.530 1.666 1.00 0.00 H +HETATM 118 CD NLE C 5 -1.293 7.237 0.731 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -1.849 7.936 1.271 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -0.605 7.802 0.087 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.333 6.677 -0.251 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -2.954 6.091 0.394 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -2.935 7.494 -0.576 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -1.913 6.179 -1.037 1.00 0.00 H +HETATM 125 C NLE C 5 1.446 5.570 4.222 1.00 0.00 C +HETATM 126 O NLE C 5 1.630 6.790 4.095 1.00 0.00 O +HETATM 127 OXT NLE C 5 2.272 4.797 4.820 1.00 0.00 O +TER 128 NLE C 5 +HETATM 129 N XXX D 1 0.505 -3.061 -5.355 1.00 0.00 N +HETATM 130 H XXX D 1 1.107 -3.320 -4.588 1.00 0.00 H +HETATM 131 H2 XXX D 1 -0.251 -3.685 -5.187 1.00 0.00 H +HETATM 132 H3 XXX D 1 0.855 -3.371 -6.260 1.00 0.00 H +HETATM 133 CA XXX D 1 -0.108 -1.662 -5.441 1.00 0.00 C +HETATM 134 HA XXX D 1 0.557 -0.892 -5.056 1.00 0.00 H +HETATM 135 CB XXX D 1 -0.607 -1.193 -6.798 1.00 0.00 C +HETATM 136 HB2 XXX D 1 0.037 -0.348 -7.152 1.00 0.00 H +HETATM 137 HB3 XXX D 1 -1.612 -0.772 -6.838 1.00 0.00 H +HETATM 138 CG XXX D 1 -0.455 -2.128 -8.010 1.00 0.00 C +HETATM 139 OD1 XXX D 1 0.456 -2.947 -8.153 1.00 0.00 O +HETATM 140 OD2 XXX D 1 -1.508 -2.072 -8.814 1.00 0.00 O +HETATM 141 HD2 XXX D 1 -1.452 -2.677 -9.579 1.00 0.00 H +HETATM 142 C XXX D 1 -1.350 -1.551 -4.515 1.00 0.00 C +HETATM 143 O XXX D 1 -2.469 -2.022 -4.774 1.00 0.00 O +ATOM 144 N ALA D 2 -1.052 -1.004 -3.315 1.00 0.00 N +ATOM 145 H ALA D 2 -0.262 -0.388 -3.240 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.365 -1.823 -2.074 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.715 -1.403 -1.295 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.872 -1.763 -1.762 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -3.193 -0.764 -1.682 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -3.459 -1.996 -2.729 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -3.183 -2.300 -0.839 1.00 0.00 H +ATOM 152 C ALA D 2 -0.829 -3.273 -2.117 1.00 0.00 C +ATOM 153 O ALA D 2 0.266 -3.407 -2.577 1.00 0.00 O +HETATM 154 N XXX D 3 -1.452 -4.320 -1.579 1.00 0.00 N +HETATM 155 H XXX D 3 -0.790 -5.023 -1.280 1.00 0.00 H +HETATM 156 CA XXX D 3 -2.671 -4.888 -2.169 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.005 -4.208 -2.993 1.00 0.00 H +HETATM 158 CB XXX D 3 -2.480 -6.254 -2.847 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -3.333 -6.908 -2.699 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -1.647 -6.791 -2.436 1.00 0.00 H +HETATM 161 CG XXX D 3 -2.414 -6.021 -4.353 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.397 -6.051 -5.076 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -1.208 -5.420 -4.794 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -1.152 -5.310 -5.699 1.00 0.00 H +HETATM 165 C XXX D 3 -4.010 -4.884 -1.283 1.00 0.00 C +HETATM 166 O XXX D 3 -5.092 -5.260 -1.798 1.00 0.00 O +HETATM 167 OXT XXX D 3 -3.919 -4.434 -0.127 1.00 0.00 O +TER 168 XXX D 3 +HETATM 169 N CYM E 1 2.473 2.877 -5.024 1.00 0.00 N +HETATM 170 H1 CYM E 1 2.504 2.639 -5.964 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.436 3.000 -4.700 1.00 0.00 H +HETATM 172 H3 CYM E 1 2.219 2.054 -4.553 1.00 0.00 H +HETATM 173 CA CYM E 1 1.433 4.006 -4.938 1.00 0.00 C +HETATM 174 HA CYM E 1 1.990 4.785 -5.345 1.00 0.00 H +HETATM 175 CB CYM E 1 0.355 3.613 -5.946 1.00 0.00 C +HETATM 176 HB2 CYM E 1 -0.468 3.045 -5.504 1.00 0.00 H +HETATM 177 HB3 CYM E 1 -0.219 4.476 -6.218 1.00 0.00 H +HETATM 178 SG CYM E 1 1.069 2.761 -7.427 1.00 0.00 S +HETATM 179 C CYM E 1 0.867 4.355 -3.570 1.00 0.00 C +HETATM 180 O CYM E 1 0.312 5.422 -3.495 1.00 0.00 O +ATOM 181 N ALA E 2 1.045 3.620 -2.501 1.00 0.00 N +ATOM 182 H ALA E 2 1.537 2.789 -2.495 1.00 0.00 H +ATOM 183 CA ALA E 2 0.322 3.835 -1.240 1.00 0.00 C +ATOM 184 HA ALA E 2 0.230 4.936 -1.098 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.111 3.236 -1.233 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.024 2.168 -1.449 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.542 3.347 -0.253 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -1.773 3.590 -1.944 1.00 0.00 H +ATOM 189 C ALA E 2 1.337 3.211 -0.138 1.00 0.00 C +ATOM 190 O ALA E 2 1.562 3.774 0.914 1.00 0.00 O +HETATM 191 N CYM E 3 2.067 2.200 -0.488 1.00 0.00 N +HETATM 192 H CYM E 3 3.024 2.136 -0.205 1.00 0.00 H +HETATM 193 CA CYM E 3 1.515 0.820 -0.470 1.00 0.00 C +HETATM 194 HA CYM E 3 0.448 0.878 -0.534 1.00 0.00 H +HETATM 195 CB CYM E 3 1.800 0.043 -1.772 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.854 -0.174 -1.829 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.129 -0.805 -1.840 1.00 0.00 H +HETATM 198 SG CYM E 3 1.395 0.734 -3.438 1.00 0.00 S +HETATM 199 C CYM E 3 1.790 -0.155 0.703 1.00 0.00 C +HETATM 200 O CYM E 3 2.557 -1.155 0.569 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.347 0.087 1.851 1.00 0.00 O +TER 202 CYM E 3 +ATOM 203 N GLU F 1 2.274 2.298 3.184 1.00 0.00 N +ATOM 204 H GLU F 1 2.127 3.126 2.572 1.00 0.00 H +ATOM 205 H2 GLU F 1 2.073 2.757 4.019 1.00 0.00 H +ATOM 206 H3 GLU F 1 1.572 1.586 2.959 1.00 0.00 H +ATOM 207 CA GLU F 1 3.578 1.559 3.053 1.00 0.00 C +ATOM 208 HA GLU F 1 3.646 1.001 2.203 1.00 0.00 H +ATOM 209 CB GLU F 1 4.840 2.518 3.202 1.00 0.00 C +ATOM 210 HB2 GLU F 1 5.105 2.887 4.126 1.00 0.00 H +ATOM 211 HB3 GLU F 1 5.699 1.963 2.924 1.00 0.00 H +ATOM 212 CG GLU F 1 4.763 3.789 2.278 1.00 0.00 C +ATOM 213 HG2 GLU F 1 3.772 4.248 2.237 1.00 0.00 H +ATOM 214 HG3 GLU F 1 5.532 4.498 2.644 1.00 0.00 H +ATOM 215 CD GLU F 1 5.014 3.610 0.806 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.795 2.485 0.339 1.00 0.00 O +ATOM 217 OE2 GLU F 1 5.437 4.656 0.018 1.00 0.00 O +ATOM 218 HE2 GLU F 1 5.277 4.421 -0.888 1.00 0.00 H +ATOM 219 C GLU F 1 3.883 0.376 4.024 1.00 0.00 C +ATOM 220 O GLU F 1 4.329 0.498 5.166 1.00 0.00 O +ATOM 221 N ALA F 2 3.634 -0.807 3.461 1.00 0.00 N +ATOM 222 H ALA F 2 2.899 -0.891 2.789 1.00 0.00 H +ATOM 223 CA ALA F 2 3.955 -2.163 3.922 1.00 0.00 C +ATOM 224 HA ALA F 2 4.615 -2.525 3.056 1.00 0.00 H +ATOM 225 CB ALA F 2 4.687 -2.239 5.285 1.00 0.00 C +ATOM 226 HB1 ALA F 2 5.568 -1.741 5.260 1.00 0.00 H +ATOM 227 HB2 ALA F 2 4.178 -1.584 6.087 1.00 0.00 H +ATOM 228 HB3 ALA F 2 4.735 -3.254 5.675 1.00 0.00 H +ATOM 229 C ALA F 2 2.555 -2.936 4.031 1.00 0.00 C +ATOM 230 O ALA F 2 1.711 -2.504 4.876 1.00 0.00 O +ATOM 231 N GLU F 3 2.407 -4.142 3.419 1.00 0.00 N +ATOM 232 H GLU F 3 1.390 -4.537 3.421 1.00 0.00 H +ATOM 233 CA GLU F 3 3.231 -4.805 2.509 1.00 0.00 C +ATOM 234 HA GLU F 3 3.762 -4.032 1.970 1.00 0.00 H +ATOM 235 CB GLU F 3 4.184 -5.672 3.382 1.00 0.00 C +ATOM 236 HB2 GLU F 3 4.616 -5.035 4.210 1.00 0.00 H +ATOM 237 HB3 GLU F 3 3.681 -6.377 3.969 1.00 0.00 H +ATOM 238 CG GLU F 3 5.302 -6.317 2.531 1.00 0.00 C +ATOM 239 HG2 GLU F 3 5.965 -6.889 3.166 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.869 -7.120 2.036 1.00 0.00 H +ATOM 241 CD GLU F 3 6.192 -5.399 1.755 1.00 0.00 C +ATOM 242 OE1 GLU F 3 6.574 -5.572 0.596 1.00 0.00 O +ATOM 243 OE2 GLU F 3 6.587 -4.323 2.447 1.00 0.00 O +ATOM 244 HE2 GLU F 3 7.254 -3.752 2.054 1.00 0.00 H +ATOM 245 C GLU F 3 2.431 -5.715 1.512 1.00 0.00 C +ATOM 246 O GLU F 3 1.508 -6.464 1.967 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.554 -5.603 0.310 1.00 0.00 O +TER 248 GLU F 3 +ATOM 249 N ALA G 1 2.757 -3.489 -1.275 1.00 0.00 N +ATOM 250 H ALA G 1 2.976 -4.394 -0.931 1.00 0.00 H +ATOM 251 H2 ALA G 1 1.965 -3.569 -1.709 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.476 -2.877 -0.482 1.00 0.00 H +ATOM 253 CA ALA G 1 3.991 -2.888 -1.894 1.00 0.00 C +ATOM 254 HA ALA G 1 4.177 -1.944 -1.415 1.00 0.00 H +ATOM 255 CB ALA G 1 5.238 -3.738 -1.703 1.00 0.00 C +ATOM 256 HB1 ALA G 1 6.060 -3.309 -2.316 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.387 -3.863 -0.659 1.00 0.00 H +ATOM 258 HB3 ALA G 1 5.168 -4.748 -2.133 1.00 0.00 H +ATOM 259 C ALA G 1 3.789 -2.623 -3.397 1.00 0.00 C +ATOM 260 O ALA G 1 3.255 -3.461 -4.098 1.00 0.00 O +ATOM 261 N ALA G 2 4.164 -1.453 -3.678 1.00 0.00 N +ATOM 262 H ALA G 2 4.446 -0.830 -2.918 1.00 0.00 H +ATOM 263 CA ALA G 2 4.610 -0.960 -4.956 1.00 0.00 C +ATOM 264 HA ALA G 2 5.096 -1.684 -5.476 1.00 0.00 H +ATOM 265 CB ALA G 2 3.388 -0.625 -5.857 1.00 0.00 C +ATOM 266 HB1 ALA G 2 2.992 0.398 -5.680 1.00 0.00 H +ATOM 267 HB2 ALA G 2 3.740 -0.460 -6.896 1.00 0.00 H +ATOM 268 HB3 ALA G 2 2.661 -1.456 -5.997 1.00 0.00 H +ATOM 269 C ALA G 2 5.532 0.322 -4.605 1.00 0.00 C +ATOM 270 O ALA G 2 5.144 1.397 -4.801 1.00 0.00 O +HETATM 271 N LYN G 3 6.557 -0.005 -3.902 1.00 0.00 N +HETATM 272 H LYN G 3 6.704 -0.992 -3.665 1.00 0.00 H +HETATM 273 CA LYN G 3 7.584 0.830 -3.503 1.00 0.00 C +HETATM 274 HA LYN G 3 7.837 1.562 -4.239 1.00 0.00 H +HETATM 275 CB LYN G 3 7.382 1.615 -2.211 1.00 0.00 C +HETATM 276 HB2 LYN G 3 6.533 2.287 -2.215 1.00 0.00 H +HETATM 277 HB3 LYN G 3 8.157 2.351 -2.144 1.00 0.00 H +HETATM 278 CG LYN G 3 7.324 0.824 -0.891 1.00 0.00 C +HETATM 279 HG2 LYN G 3 7.265 1.668 -0.203 1.00 0.00 H +HETATM 280 HG3 LYN G 3 8.319 0.449 -0.770 1.00 0.00 H +HETATM 281 CD LYN G 3 6.163 -0.288 -0.858 1.00 0.00 C +HETATM 282 HD2 LYN G 3 6.358 -1.201 -1.473 1.00 0.00 H +HETATM 283 HD3 LYN G 3 5.361 0.155 -1.349 1.00 0.00 H +HETATM 284 CE LYN G 3 5.872 -0.761 0.582 1.00 0.00 C +HETATM 285 HE2 LYN G 3 5.065 -1.517 0.428 1.00 0.00 H +HETATM 286 HE3 LYN G 3 5.698 0.091 1.277 1.00 0.00 H +HETATM 287 NZ LYN G 3 6.992 -1.415 1.338 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 7.673 -1.804 0.690 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 6.731 -2.270 1.796 1.00 0.00 H +HETATM 290 C LYN G 3 8.853 -0.166 -3.235 1.00 0.00 C +HETATM 291 O LYN G 3 8.626 -1.309 -2.961 1.00 0.00 O +HETATM 292 OXT LYN G 3 10.012 0.379 -3.573 1.00 0.00 O +TER 293 LYN G 3 +ENDMDL +MODEL 3 +HETATM 1 H1 ACE A 1 -5.497 -2.850 -3.922 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.769 -1.927 -4.498 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.917 -1.990 -4.679 1.00 0.00 H +HETATM 4 H3 ACE A 1 -5.256 -1.703 -5.438 1.00 0.00 H +HETATM 5 C ACE A 1 -5.748 -0.752 -3.559 1.00 0.00 C +HETATM 6 O ACE A 1 -6.491 -0.841 -2.587 1.00 0.00 O +ATOM 7 N CYS A 2 -4.736 0.151 -3.788 1.00 0.00 N +ATOM 8 H CYS A 2 -4.213 0.093 -4.650 1.00 0.00 H +ATOM 9 CA CYS A 2 -4.608 1.467 -3.091 1.00 0.00 C +ATOM 10 HA CYS A 2 -4.516 1.331 -2.001 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.301 2.108 -3.649 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -2.511 1.343 -3.612 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -2.969 2.854 -2.959 1.00 0.00 H +ATOM 14 SG CYS A 2 -3.403 2.856 -5.336 1.00 0.00 S +ATOM 15 C CYS A 2 -5.772 2.417 -3.433 1.00 0.00 C +ATOM 16 O CYS A 2 -6.618 2.105 -4.296 1.00 0.00 O +HETATM 17 N NME A 3 -5.956 3.495 -2.715 1.00 0.00 N +HETATM 18 H NME A 3 -6.826 3.988 -2.823 1.00 0.00 H +HETATM 19 C NME A 3 -5.048 4.143 -1.709 1.00 0.00 C +HETATM 20 H1 NME A 3 -5.554 4.860 -1.104 1.00 0.00 H +HETATM 21 H2 NME A 3 -4.672 3.357 -1.027 1.00 0.00 H +HETATM 22 H3 NME A 3 -4.284 4.604 -2.330 1.00 0.00 H +TER 23 NME A 3 +HETATM 24 SG MTB B 1 -3.215 1.249 -6.566 1.00 0.00 S +HETATM 25 CB MTB B 1 -4.895 0.979 -7.141 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.245 1.880 -7.634 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.419 0.790 -6.113 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -5.093 0.133 -7.792 1.00 0.00 H +TER 29 MTB B 1 +HETATM 30 N NLE C 1 -6.468 -2.799 -0.514 1.00 0.00 N +HETATM 31 H1 NLE C 1 -5.961 -3.674 -0.726 1.00 0.00 H +HETATM 32 H2 NLE C 1 -7.419 -3.077 -0.237 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.397 -2.211 -1.411 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.792 -2.075 0.604 1.00 0.00 C +HETATM 35 HA NLE C 1 -4.758 -1.963 0.369 1.00 0.00 H +HETATM 36 CB NLE C 1 -6.281 -0.622 0.783 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -5.793 -0.305 1.685 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -5.856 -0.091 -0.134 1.00 0.00 H +HETATM 39 CG NLE C 1 -7.787 -0.322 0.838 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -8.258 -0.740 1.718 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -8.326 -0.795 0.081 1.00 0.00 H +HETATM 42 CD NLE C 1 -8.022 1.173 0.855 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -9.066 1.438 0.970 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -7.487 1.566 1.709 1.00 0.00 H +HETATM 45 CE NLE C 1 -7.489 2.042 -0.311 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -7.856 3.064 -0.283 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -6.437 2.025 -0.345 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -7.869 1.586 -1.208 1.00 0.00 H +HETATM 49 C NLE C 1 -5.699 -2.862 1.925 1.00 0.00 C +HETATM 50 O NLE C 1 -6.673 -3.055 2.616 1.00 0.00 O +HETATM 51 N NLE C 2 -4.483 -3.241 2.201 1.00 0.00 N +HETATM 52 H NLE C 2 -3.777 -3.368 1.472 1.00 0.00 H +HETATM 53 CA NLE C 2 -4.111 -3.866 3.516 1.00 0.00 C +HETATM 54 HA NLE C 2 -4.895 -4.552 3.744 1.00 0.00 H +HETATM 55 CB NLE C 2 -2.834 -4.657 3.350 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -2.552 -5.078 4.333 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -3.117 -5.460 2.655 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.662 -3.791 2.831 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.857 -3.507 3.602 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.134 -2.900 2.316 1.00 0.00 H +HETATM 61 CD NLE C 2 -0.916 -4.484 1.721 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -0.375 -5.414 2.066 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -1.582 -4.730 0.863 1.00 0.00 H +HETATM 64 CE NLE C 2 0.165 -3.519 1.198 1.00 0.00 C +HETATM 65 HE1 NLE C 2 0.635 -3.964 0.312 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -0.252 -2.568 0.926 1.00 0.00 H +HETATM 67 HE3 NLE C 2 0.876 -3.410 1.982 1.00 0.00 H +HETATM 68 C NLE C 2 -4.166 -2.886 4.725 1.00 0.00 C +HETATM 69 O NLE C 2 -4.628 -3.347 5.757 1.00 0.00 O +HETATM 70 N NLE C 3 -3.834 -1.614 4.714 1.00 0.00 N +HETATM 71 H NLE C 3 -4.208 -1.191 5.561 1.00 0.00 H +HETATM 72 CA NLE C 3 -2.564 -0.977 4.351 1.00 0.00 C +HETATM 73 HA NLE C 3 -1.777 -1.747 4.317 1.00 0.00 H +HETATM 74 CB NLE C 3 -2.711 -0.230 2.974 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -1.678 -0.040 2.541 1.00 0.00 H +HETATM 76 HB3 NLE C 3 -3.232 -0.740 2.207 1.00 0.00 H +HETATM 77 CG NLE C 3 -3.514 1.142 3.054 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -3.240 1.627 4.006 1.00 0.00 H +HETATM 79 HG3 NLE C 3 -4.545 0.873 3.070 1.00 0.00 H +HETATM 80 CD NLE C 3 -3.194 1.953 1.828 1.00 0.00 C +HETATM 81 HD2 NLE C 3 -2.150 2.058 1.709 1.00 0.00 H +HETATM 82 HD3 NLE C 3 -3.546 1.348 0.978 1.00 0.00 H +HETATM 83 CE NLE C 3 -3.756 3.368 1.825 1.00 0.00 C +HETATM 84 HE1 NLE C 3 -4.825 3.232 1.798 1.00 0.00 H +HETATM 85 HE2 NLE C 3 -3.399 3.956 2.719 1.00 0.00 H +HETATM 86 HE3 NLE C 3 -3.456 3.696 0.869 1.00 0.00 H +HETATM 87 C NLE C 3 -2.227 0.053 5.455 1.00 0.00 C +HETATM 88 O NLE C 3 -3.004 0.271 6.345 1.00 0.00 O +HETATM 89 N NLE C 4 -1.107 0.719 5.219 1.00 0.00 N +HETATM 90 H NLE C 4 -0.518 0.423 4.500 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.971 2.185 5.475 1.00 0.00 C +HETATM 92 HA NLE C 4 -1.981 2.382 5.819 1.00 0.00 H +HETATM 93 CB NLE C 4 0.003 2.455 6.618 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.128 3.527 6.793 1.00 0.00 H +HETATM 95 HB3 NLE C 4 -0.319 1.879 7.496 1.00 0.00 H +HETATM 96 CG NLE C 4 1.453 1.958 6.246 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.615 2.285 5.272 1.00 0.00 H +HETATM 98 HG3 NLE C 4 1.378 0.863 6.269 1.00 0.00 H +HETATM 99 CD NLE C 4 2.540 2.425 7.118 1.00 0.00 C +HETATM 100 HD2 NLE C 4 3.503 2.339 6.661 1.00 0.00 H +HETATM 101 HD3 NLE C 4 2.476 3.530 7.301 1.00 0.00 H +HETATM 102 CE NLE C 4 2.475 1.575 8.399 1.00 0.00 C +HETATM 103 HE1 NLE C 4 3.166 1.962 9.153 1.00 0.00 H +HETATM 104 HE2 NLE C 4 1.466 1.555 8.725 1.00 0.00 H +HETATM 105 HE3 NLE C 4 2.775 0.539 8.134 1.00 0.00 H +HETATM 106 C NLE C 4 -0.642 2.873 4.160 1.00 0.00 C +HETATM 107 O NLE C 4 -0.289 2.218 3.209 1.00 0.00 O +HETATM 108 N NLE C 5 -0.656 4.189 4.237 1.00 0.00 N +HETATM 109 H NLE C 5 -0.814 4.585 5.143 1.00 0.00 H +HETATM 110 CA NLE C 5 0.164 4.968 3.331 1.00 0.00 C +HETATM 111 HA NLE C 5 0.738 4.387 2.614 1.00 0.00 H +HETATM 112 CB NLE C 5 -0.786 5.917 2.632 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.399 5.220 1.980 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -1.370 6.434 3.390 1.00 0.00 H +HETATM 115 CG NLE C 5 -0.144 7.022 1.835 1.00 0.00 C +HETATM 116 HG2 NLE C 5 0.495 6.622 1.058 1.00 0.00 H +HETATM 117 HG3 NLE C 5 0.453 7.624 2.552 1.00 0.00 H +HETATM 118 CD NLE C 5 -1.107 8.024 1.198 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -1.504 8.633 1.947 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -0.570 8.711 0.656 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.270 7.430 0.421 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -3.104 7.222 1.127 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -2.702 8.024 -0.436 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -1.964 6.495 -0.139 1.00 0.00 H +HETATM 125 C NLE C 5 1.303 5.596 4.217 1.00 0.00 C +HETATM 126 O NLE C 5 1.159 6.659 4.889 1.00 0.00 O +HETATM 127 OXT NLE C 5 2.354 4.880 4.207 1.00 0.00 O +TER 128 NLE C 5 +HETATM 129 N XXX D 1 0.500 -2.804 -5.242 1.00 0.00 N +HETATM 130 H XXX D 1 0.838 -2.907 -4.275 1.00 0.00 H +HETATM 131 H2 XXX D 1 -0.153 -3.555 -5.342 1.00 0.00 H +HETATM 132 H3 XXX D 1 1.261 -2.832 -5.872 1.00 0.00 H +HETATM 133 CA XXX D 1 -0.240 -1.449 -5.397 1.00 0.00 C +HETATM 134 HA XXX D 1 0.303 -0.578 -5.132 1.00 0.00 H +HETATM 135 CB XXX D 1 -0.726 -1.201 -6.861 1.00 0.00 C +HETATM 136 HB2 XXX D 1 -0.463 -0.193 -7.056 1.00 0.00 H +HETATM 137 HB3 XXX D 1 -1.821 -1.203 -6.985 1.00 0.00 H +HETATM 138 CG XXX D 1 0.023 -1.991 -7.987 1.00 0.00 C +HETATM 139 OD1 XXX D 1 1.132 -2.528 -7.896 1.00 0.00 O +HETATM 140 OD2 XXX D 1 -0.592 -1.872 -9.204 1.00 0.00 O +HETATM 141 HD2 XXX D 1 -0.053 -2.191 -9.881 1.00 0.00 H +HETATM 142 C XXX D 1 -1.390 -1.383 -4.390 1.00 0.00 C +HETATM 143 O XXX D 1 -2.504 -1.696 -4.723 1.00 0.00 O +ATOM 144 N ALA D 2 -1.145 -0.874 -3.161 1.00 0.00 N +ATOM 145 H ALA D 2 -0.285 -0.424 -3.117 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.436 -1.615 -1.908 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.795 -1.038 -1.225 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.865 -1.358 -1.433 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.965 -0.275 -1.317 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -3.601 -1.783 -2.107 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -2.983 -1.752 -0.438 1.00 0.00 H +ATOM 152 C ALA D 2 -0.920 -3.041 -1.970 1.00 0.00 C +ATOM 153 O ALA D 2 0.292 -3.172 -2.287 1.00 0.00 O +HETATM 154 N XXX D 3 -1.583 -4.142 -1.615 1.00 0.00 N +HETATM 155 H XXX D 3 -0.963 -4.910 -1.454 1.00 0.00 H +HETATM 156 CA XXX D 3 -2.769 -4.561 -2.322 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.002 -3.809 -3.157 1.00 0.00 H +HETATM 158 CB XXX D 3 -2.622 -5.897 -2.984 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -3.559 -6.411 -3.148 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -2.030 -6.525 -2.322 1.00 0.00 H +HETATM 161 CG XXX D 3 -1.850 -5.745 -4.286 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -2.359 -5.903 -5.363 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -0.501 -5.455 -4.238 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -0.153 -5.147 -5.087 1.00 0.00 H +HETATM 165 C XXX D 3 -4.092 -4.476 -1.452 1.00 0.00 C +HETATM 166 O XXX D 3 -5.207 -4.748 -1.897 1.00 0.00 O +HETATM 167 OXT XXX D 3 -3.985 -3.985 -0.324 1.00 0.00 O +TER 168 XXX D 3 +HETATM 169 N CYM E 1 2.154 2.605 -5.059 1.00 0.00 N +HETATM 170 H1 CYM E 1 2.224 2.444 -6.067 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.062 2.590 -4.636 1.00 0.00 H +HETATM 172 H3 CYM E 1 1.684 1.767 -4.689 1.00 0.00 H +HETATM 173 CA CYM E 1 1.358 3.837 -4.985 1.00 0.00 C +HETATM 174 HA CYM E 1 2.028 4.639 -5.332 1.00 0.00 H +HETATM 175 CB CYM E 1 0.094 3.693 -5.927 1.00 0.00 C +HETATM 176 HB2 CYM E 1 -0.588 3.068 -5.427 1.00 0.00 H +HETATM 177 HB3 CYM E 1 -0.222 4.668 -6.184 1.00 0.00 H +HETATM 178 SG CYM E 1 0.744 2.818 -7.418 1.00 0.00 S +HETATM 179 C CYM E 1 0.827 4.222 -3.591 1.00 0.00 C +HETATM 180 O CYM E 1 0.310 5.338 -3.524 1.00 0.00 O +ATOM 181 N ALA E 2 0.962 3.405 -2.535 1.00 0.00 N +ATOM 182 H ALA E 2 1.423 2.532 -2.616 1.00 0.00 H +ATOM 183 CA ALA E 2 0.558 3.755 -1.168 1.00 0.00 C +ATOM 184 HA ALA E 2 0.593 4.802 -1.012 1.00 0.00 H +ATOM 185 CB ALA E 2 -0.929 3.537 -0.883 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.208 2.464 -0.874 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.009 3.822 0.128 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -1.476 4.184 -1.541 1.00 0.00 H +ATOM 189 C ALA E 2 1.555 3.221 -0.109 1.00 0.00 C +ATOM 190 O ALA E 2 2.065 4.052 0.708 1.00 0.00 O +HETATM 191 N CYM E 3 2.082 2.031 -0.262 1.00 0.00 N +HETATM 192 H CYM E 3 3.016 2.049 0.006 1.00 0.00 H +HETATM 193 CA CYM E 3 1.506 0.673 -0.365 1.00 0.00 C +HETATM 194 HA CYM E 3 0.481 0.832 -0.449 1.00 0.00 H +HETATM 195 CB CYM E 3 1.947 -0.235 -1.554 1.00 0.00 C +HETATM 196 HB2 CYM E 3 3.047 -0.451 -1.440 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.567 -1.205 -1.489 1.00 0.00 H +HETATM 198 SG CYM E 3 1.603 0.406 -3.267 1.00 0.00 S +HETATM 199 C CYM E 3 1.716 -0.167 0.888 1.00 0.00 C +HETATM 200 O CYM E 3 2.450 -1.202 0.856 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.181 0.115 1.980 1.00 0.00 O +TER 202 CYM E 3 +ATOM 203 N GLU F 1 2.450 2.415 2.927 1.00 0.00 N +ATOM 204 H GLU F 1 2.506 3.057 2.118 1.00 0.00 H +ATOM 205 H2 GLU F 1 2.346 3.154 3.701 1.00 0.00 H +ATOM 206 H3 GLU F 1 1.557 1.927 2.712 1.00 0.00 H +ATOM 207 CA GLU F 1 3.693 1.608 2.815 1.00 0.00 C +ATOM 208 HA GLU F 1 3.713 1.028 1.905 1.00 0.00 H +ATOM 209 CB GLU F 1 4.939 2.511 2.910 1.00 0.00 C +ATOM 210 HB2 GLU F 1 5.043 2.768 3.993 1.00 0.00 H +ATOM 211 HB3 GLU F 1 5.824 1.986 2.586 1.00 0.00 H +ATOM 212 CG GLU F 1 4.882 3.834 2.108 1.00 0.00 C +ATOM 213 HG2 GLU F 1 4.020 4.458 2.352 1.00 0.00 H +ATOM 214 HG3 GLU F 1 5.700 4.430 2.420 1.00 0.00 H +ATOM 215 CD GLU F 1 4.998 3.490 0.606 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.835 2.342 0.151 1.00 0.00 O +ATOM 217 OE2 GLU F 1 5.225 4.614 -0.113 1.00 0.00 O +ATOM 218 HE2 GLU F 1 5.044 4.431 -1.031 1.00 0.00 H +ATOM 219 C GLU F 1 3.799 0.490 3.909 1.00 0.00 C +ATOM 220 O GLU F 1 4.041 0.819 5.045 1.00 0.00 O +ATOM 221 N ALA F 2 3.692 -0.770 3.452 1.00 0.00 N +ATOM 222 H ALA F 2 3.251 -0.839 2.596 1.00 0.00 H +ATOM 223 CA ALA F 2 4.007 -1.985 4.145 1.00 0.00 C +ATOM 224 HA ALA F 2 4.745 -2.518 3.458 1.00 0.00 H +ATOM 225 CB ALA F 2 4.802 -1.984 5.473 1.00 0.00 C +ATOM 226 HB1 ALA F 2 5.674 -1.414 5.225 1.00 0.00 H +ATOM 227 HB2 ALA F 2 4.258 -1.453 6.284 1.00 0.00 H +ATOM 228 HB3 ALA F 2 4.956 -3.037 5.724 1.00 0.00 H +ATOM 229 C ALA F 2 2.792 -2.897 4.289 1.00 0.00 C +ATOM 230 O ALA F 2 1.773 -2.448 4.845 1.00 0.00 O +ATOM 231 N GLU F 3 2.776 -4.129 3.850 1.00 0.00 N +ATOM 232 H GLU F 3 1.915 -4.616 4.013 1.00 0.00 H +ATOM 233 CA GLU F 3 3.606 -4.795 2.938 1.00 0.00 C +ATOM 234 HA GLU F 3 4.074 -4.079 2.181 1.00 0.00 H +ATOM 235 CB GLU F 3 4.639 -5.602 3.772 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.414 -4.999 4.377 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.085 -6.340 4.456 1.00 0.00 H +ATOM 238 CG GLU F 3 5.499 -6.473 2.754 1.00 0.00 C +ATOM 239 HG2 GLU F 3 6.183 -7.196 3.142 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.707 -7.080 2.326 1.00 0.00 H +ATOM 241 CD GLU F 3 6.462 -5.765 1.767 1.00 0.00 C +ATOM 242 OE1 GLU F 3 7.172 -6.417 1.021 1.00 0.00 O +ATOM 243 OE2 GLU F 3 6.492 -4.468 1.815 1.00 0.00 O +ATOM 244 HE2 GLU F 3 6.905 -4.016 1.088 1.00 0.00 H +ATOM 245 C GLU F 3 2.703 -5.673 1.987 1.00 0.00 C +ATOM 246 O GLU F 3 1.748 -6.313 2.467 1.00 0.00 O +ATOM 247 OXT GLU F 3 3.053 -5.626 0.764 1.00 0.00 O +TER 248 GLU F 3 +ATOM 249 N ALA G 1 2.778 -3.449 -1.058 1.00 0.00 N +ATOM 250 H ALA G 1 2.896 -4.324 -0.442 1.00 0.00 H +ATOM 251 H2 ALA G 1 1.985 -3.760 -1.714 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.470 -2.744 -0.400 1.00 0.00 H +ATOM 253 CA ALA G 1 3.917 -2.877 -1.897 1.00 0.00 C +ATOM 254 HA ALA G 1 4.259 -1.950 -1.465 1.00 0.00 H +ATOM 255 CB ALA G 1 5.157 -3.814 -1.913 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.914 -3.406 -2.525 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.634 -4.004 -0.902 1.00 0.00 H +ATOM 258 HB3 ALA G 1 4.850 -4.791 -2.280 1.00 0.00 H +ATOM 259 C ALA G 1 3.543 -2.566 -3.345 1.00 0.00 C +ATOM 260 O ALA G 1 2.890 -3.326 -4.023 1.00 0.00 O +ATOM 261 N ALA G 2 4.176 -1.412 -3.805 1.00 0.00 N +ATOM 262 H ALA G 2 4.420 -0.740 -3.064 1.00 0.00 H +ATOM 263 CA ALA G 2 4.503 -0.939 -5.166 1.00 0.00 C +ATOM 264 HA ALA G 2 5.160 -1.742 -5.507 1.00 0.00 H +ATOM 265 CB ALA G 2 3.363 -0.734 -6.068 1.00 0.00 C +ATOM 266 HB1 ALA G 2 2.691 -0.069 -5.547 1.00 0.00 H +ATOM 267 HB2 ALA G 2 3.602 -0.417 -7.038 1.00 0.00 H +ATOM 268 HB3 ALA G 2 2.867 -1.680 -6.105 1.00 0.00 H +ATOM 269 C ALA G 2 5.287 0.400 -4.950 1.00 0.00 C +ATOM 270 O ALA G 2 4.762 1.458 -5.189 1.00 0.00 O +HETATM 271 N LYN G 3 6.445 0.101 -4.392 1.00 0.00 N +HETATM 272 H LYN G 3 6.581 -0.868 -4.150 1.00 0.00 H +HETATM 273 CA LYN G 3 7.473 0.988 -4.020 1.00 0.00 C +HETATM 274 HA LYN G 3 7.846 1.816 -4.741 1.00 0.00 H +HETATM 275 CB LYN G 3 7.177 1.711 -2.655 1.00 0.00 C +HETATM 276 HB2 LYN G 3 6.214 2.115 -2.611 1.00 0.00 H +HETATM 277 HB3 LYN G 3 7.871 2.515 -2.501 1.00 0.00 H +HETATM 278 CG LYN G 3 7.229 0.813 -1.339 1.00 0.00 C +HETATM 279 HG2 LYN G 3 7.121 1.542 -0.562 1.00 0.00 H +HETATM 280 HG3 LYN G 3 8.191 0.359 -1.196 1.00 0.00 H +HETATM 281 CD LYN G 3 6.154 -0.156 -1.173 1.00 0.00 C +HETATM 282 HD2 LYN G 3 6.436 -1.056 -1.708 1.00 0.00 H +HETATM 283 HD3 LYN G 3 5.242 0.393 -1.442 1.00 0.00 H +HETATM 284 CE LYN G 3 5.909 -0.559 0.303 1.00 0.00 C +HETATM 285 HE2 LYN G 3 5.091 -1.307 0.374 1.00 0.00 H +HETATM 286 HE3 LYN G 3 5.540 0.219 0.951 1.00 0.00 H +HETATM 287 NZ LYN G 3 7.119 -1.203 0.955 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 7.605 -1.681 0.244 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 6.677 -1.848 1.602 1.00 0.00 H +HETATM 290 C LYN G 3 8.730 0.024 -3.915 1.00 0.00 C +HETATM 291 O LYN G 3 8.535 -1.219 -3.688 1.00 0.00 O +HETATM 292 OXT LYN G 3 9.866 0.568 -3.901 1.00 0.00 O +TER 293 LYN G 3 +ENDMDL +MODEL 4 +HETATM 1 H1 ACE A 1 -5.409 -1.538 -5.671 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.932 -1.784 -4.724 1.00 0.00 C +HETATM 3 H2 ACE A 1 -5.437 -2.674 -4.339 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.974 -2.147 -4.792 1.00 0.00 H +HETATM 5 C ACE A 1 -5.732 -0.687 -3.718 1.00 0.00 C +HETATM 6 O ACE A 1 -6.335 -0.682 -2.626 1.00 0.00 O +ATOM 7 N CYS A 2 -4.885 0.325 -3.975 1.00 0.00 N +ATOM 8 H CYS A 2 -4.358 0.285 -4.872 1.00 0.00 H +ATOM 9 CA CYS A 2 -4.907 1.573 -3.287 1.00 0.00 C +ATOM 10 HA CYS A 2 -4.857 1.348 -2.239 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.630 2.340 -3.665 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -2.772 1.720 -3.694 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.382 2.926 -2.809 1.00 0.00 H +ATOM 14 SG CYS A 2 -3.841 3.414 -5.094 1.00 0.00 S +ATOM 15 C CYS A 2 -6.296 2.307 -3.477 1.00 0.00 C +ATOM 16 O CYS A 2 -7.155 1.852 -4.218 1.00 0.00 O +HETATM 17 N NME A 3 -6.555 3.520 -2.989 1.00 0.00 N +HETATM 18 H NME A 3 -7.469 3.791 -3.288 1.00 0.00 H +HETATM 19 C NME A 3 -5.810 4.254 -1.963 1.00 0.00 C +HETATM 20 H1 NME A 3 -6.510 4.940 -1.586 1.00 0.00 H +HETATM 21 H2 NME A 3 -5.496 3.676 -1.108 1.00 0.00 H +HETATM 22 H3 NME A 3 -5.045 4.850 -2.502 1.00 0.00 H +TER 23 NME A 3 +HETATM 24 SG MTB B 1 -2.849 2.418 -6.547 1.00 0.00 S +HETATM 25 CB MTB B 1 -4.180 1.355 -7.242 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.123 1.903 -7.347 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -4.375 0.486 -6.624 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -3.817 1.063 -8.253 1.00 0.00 H +TER 29 MTB B 1 +HETATM 30 N NLE C 1 -6.394 -2.366 -0.259 1.00 0.00 N +HETATM 31 H1 NLE C 1 -5.828 -3.201 -0.385 1.00 0.00 H +HETATM 32 H2 NLE C 1 -7.379 -2.611 -0.171 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.295 -1.926 -1.232 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.874 -1.530 0.839 1.00 0.00 C +HETATM 35 HA NLE C 1 -4.821 -1.211 0.575 1.00 0.00 H +HETATM 36 CB NLE C 1 -6.640 -0.219 0.947 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -6.851 0.115 2.010 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -5.985 0.405 0.395 1.00 0.00 H +HETATM 39 CG NLE C 1 -8.129 -0.329 0.450 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -8.631 -1.185 0.970 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -8.131 -0.374 -0.612 1.00 0.00 H +HETATM 42 CD NLE C 1 -8.870 1.045 0.810 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -9.791 0.941 0.320 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -8.984 1.035 1.868 1.00 0.00 H +HETATM 45 CE NLE C 1 -8.109 2.290 0.234 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -8.852 3.065 0.272 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -7.226 2.500 0.821 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -7.800 2.160 -0.811 1.00 0.00 H +HETATM 49 C NLE C 1 -5.800 -2.321 2.174 1.00 0.00 C +HETATM 50 O NLE C 1 -6.632 -2.282 3.056 1.00 0.00 O +HETATM 51 N NLE C 2 -4.802 -3.164 2.104 1.00 0.00 N +HETATM 52 H NLE C 2 -4.263 -3.359 1.191 1.00 0.00 H +HETATM 53 CA NLE C 2 -4.226 -3.936 3.257 1.00 0.00 C +HETATM 54 HA NLE C 2 -5.042 -4.462 3.691 1.00 0.00 H +HETATM 55 CB NLE C 2 -3.099 -4.839 2.688 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -2.742 -5.421 3.526 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -3.471 -5.556 2.009 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.798 -4.118 2.265 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -1.399 -3.706 3.189 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.065 -3.356 1.569 1.00 0.00 H +HETATM 61 CD NLE C 2 -0.780 -4.952 1.437 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -0.221 -5.639 2.194 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -1.270 -5.549 0.643 1.00 0.00 H +HETATM 64 CE NLE C 2 0.245 -4.015 0.650 1.00 0.00 C +HETATM 65 HE1 NLE C 2 0.834 -4.463 -0.151 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -0.291 -3.212 0.282 1.00 0.00 H +HETATM 67 HE3 NLE C 2 0.875 -3.544 1.429 1.00 0.00 H +HETATM 68 C NLE C 2 -3.671 -3.093 4.431 1.00 0.00 C +HETATM 69 O NLE C 2 -3.238 -3.659 5.434 1.00 0.00 O +HETATM 70 N NLE C 3 -3.684 -1.808 4.234 1.00 0.00 N +HETATM 71 H NLE C 3 -4.301 -1.234 4.812 1.00 0.00 H +HETATM 72 CA NLE C 3 -2.370 -1.116 4.065 1.00 0.00 C +HETATM 73 HA NLE C 3 -1.517 -1.769 4.198 1.00 0.00 H +HETATM 74 CB NLE C 3 -2.247 -0.436 2.685 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -1.268 -0.131 2.581 1.00 0.00 H +HETATM 76 HB3 NLE C 3 -2.401 -1.103 1.870 1.00 0.00 H +HETATM 77 CG NLE C 3 -3.246 0.754 2.414 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -2.917 1.510 3.111 1.00 0.00 H +HETATM 79 HG3 NLE C 3 -4.289 0.407 2.622 1.00 0.00 H +HETATM 80 CD NLE C 3 -3.081 1.236 0.980 1.00 0.00 C +HETATM 81 HD2 NLE C 3 -2.043 1.389 0.771 1.00 0.00 H +HETATM 82 HD3 NLE C 3 -3.604 0.585 0.290 1.00 0.00 H +HETATM 83 CE NLE C 3 -3.842 2.675 0.960 1.00 0.00 C +HETATM 84 HE1 NLE C 3 -4.881 2.481 1.137 1.00 0.00 H +HETATM 85 HE2 NLE C 3 -3.374 3.388 1.717 1.00 0.00 H +HETATM 86 HE3 NLE C 3 -3.620 2.987 -0.148 1.00 0.00 H +HETATM 87 C NLE C 3 -2.258 0.009 5.117 1.00 0.00 C +HETATM 88 O NLE C 3 -3.325 0.472 5.628 1.00 0.00 O +HETATM 89 N NLE C 4 -1.039 0.466 5.283 1.00 0.00 N +HETATM 90 H NLE C 4 -0.293 0.022 4.771 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.937 1.923 5.611 1.00 0.00 C +HETATM 92 HA NLE C 4 -1.892 2.250 6.042 1.00 0.00 H +HETATM 93 CB NLE C 4 0.149 2.214 6.677 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.060 3.268 6.978 1.00 0.00 H +HETATM 95 HB3 NLE C 4 -0.131 1.579 7.437 1.00 0.00 H +HETATM 96 CG NLE C 4 1.527 1.878 6.219 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.805 2.458 5.307 1.00 0.00 H +HETATM 98 HG3 NLE C 4 1.579 0.803 5.962 1.00 0.00 H +HETATM 99 CD NLE C 4 2.532 2.272 7.279 1.00 0.00 C +HETATM 100 HD2 NLE C 4 3.442 2.633 6.814 1.00 0.00 H +HETATM 101 HD3 NLE C 4 2.184 3.185 7.714 1.00 0.00 H +HETATM 102 CE NLE C 4 2.845 1.157 8.284 1.00 0.00 C +HETATM 103 HE1 NLE C 4 3.180 1.611 9.229 1.00 0.00 H +HETATM 104 HE2 NLE C 4 1.910 0.688 8.548 1.00 0.00 H +HETATM 105 HE3 NLE C 4 3.688 0.534 7.865 1.00 0.00 H +HETATM 106 C NLE C 4 -0.573 2.745 4.360 1.00 0.00 C +HETATM 107 O NLE C 4 -0.372 2.130 3.343 1.00 0.00 O +HETATM 108 N NLE C 5 -0.398 4.057 4.461 1.00 0.00 N +HETATM 109 H NLE C 5 -0.285 4.449 5.415 1.00 0.00 H +HETATM 110 CA NLE C 5 0.071 4.981 3.417 1.00 0.00 C +HETATM 111 HA NLE C 5 0.549 4.285 2.769 1.00 0.00 H +HETATM 112 CB NLE C 5 -1.164 5.691 2.792 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.825 4.916 2.467 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -1.783 6.283 3.496 1.00 0.00 H +HETATM 115 CG NLE C 5 -0.617 6.438 1.545 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -0.285 5.651 0.851 1.00 0.00 H +HETATM 117 HG3 NLE C 5 0.233 7.151 1.825 1.00 0.00 H +HETATM 118 CD NLE C 5 -1.702 7.239 0.851 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -2.055 8.019 1.566 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -1.378 7.806 0.063 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.895 6.432 0.283 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -3.389 5.766 1.026 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -3.689 6.993 -0.147 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -2.633 5.921 -0.642 1.00 0.00 H +HETATM 125 C NLE C 5 1.239 5.799 3.979 1.00 0.00 C +HETATM 126 O NLE C 5 1.084 7.000 4.410 1.00 0.00 O +HETATM 127 OXT NLE C 5 2.314 5.138 3.982 1.00 0.00 O +TER 128 NLE C 5 +HETATM 129 N XXX D 1 0.555 -2.789 -5.447 1.00 0.00 N +HETATM 130 H XXX D 1 1.062 -2.781 -4.550 1.00 0.00 H +HETATM 131 H2 XXX D 1 -0.169 -3.504 -5.494 1.00 0.00 H +HETATM 132 H3 XXX D 1 1.231 -3.063 -6.123 1.00 0.00 H +HETATM 133 CA XXX D 1 -0.045 -1.385 -5.546 1.00 0.00 C +HETATM 134 HA XXX D 1 0.687 -0.678 -5.167 1.00 0.00 H +HETATM 135 CB XXX D 1 -0.461 -1.024 -7.015 1.00 0.00 C +HETATM 136 HB2 XXX D 1 0.434 -0.644 -7.389 1.00 0.00 H +HETATM 137 HB3 XXX D 1 -1.183 -0.271 -7.052 1.00 0.00 H +HETATM 138 CG XXX D 1 -0.565 -2.234 -7.944 1.00 0.00 C +HETATM 139 OD1 XXX D 1 0.408 -2.903 -8.425 1.00 0.00 O +HETATM 140 OD2 XXX D 1 -1.852 -2.519 -8.292 1.00 0.00 O +HETATM 141 HD2 XXX D 1 -1.978 -3.408 -8.703 1.00 0.00 H +HETATM 142 C XXX D 1 -1.270 -1.227 -4.626 1.00 0.00 C +HETATM 143 O XXX D 1 -2.411 -1.482 -4.954 1.00 0.00 O +ATOM 144 N ALA D 2 -0.860 -0.907 -3.428 1.00 0.00 N +ATOM 145 H ALA D 2 -0.030 -0.359 -3.344 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.162 -1.610 -2.174 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.429 -1.208 -1.487 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.604 -1.206 -1.638 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.686 -0.116 -1.673 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -3.354 -1.606 -2.236 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -2.711 -1.606 -0.615 1.00 0.00 H +ATOM 152 C ALA D 2 -0.797 -3.112 -2.313 1.00 0.00 C +ATOM 153 O ALA D 2 0.400 -3.447 -2.502 1.00 0.00 O +HETATM 154 N XXX D 3 -1.716 -4.112 -2.284 1.00 0.00 N +HETATM 155 H XXX D 3 -1.219 -4.962 -2.355 1.00 0.00 H +HETATM 156 CA XXX D 3 -3.071 -4.189 -2.794 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.304 -3.403 -3.434 1.00 0.00 H +HETATM 158 CB XXX D 3 -3.428 -5.383 -3.754 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -4.499 -5.565 -3.935 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -2.879 -6.272 -3.445 1.00 0.00 H +HETATM 161 CG XXX D 3 -2.787 -5.137 -5.074 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.453 -5.132 -6.121 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -1.405 -4.895 -5.073 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -1.063 -4.943 -5.972 1.00 0.00 H +HETATM 165 C XXX D 3 -4.198 -4.116 -1.718 1.00 0.00 C +HETATM 166 O XXX D 3 -5.388 -4.192 -2.121 1.00 0.00 O +HETATM 167 OXT XXX D 3 -3.975 -4.029 -0.502 1.00 0.00 O +TER 168 XXX D 3 +HETATM 169 N CYM E 1 2.838 2.578 -5.260 1.00 0.00 N +HETATM 170 H1 CYM E 1 2.927 2.288 -6.231 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.767 3.037 -5.091 1.00 0.00 H +HETATM 172 H3 CYM E 1 2.653 1.814 -4.655 1.00 0.00 H +HETATM 173 CA CYM E 1 1.676 3.532 -5.246 1.00 0.00 C +HETATM 174 HA CYM E 1 1.953 4.514 -5.655 1.00 0.00 H +HETATM 175 CB CYM E 1 0.629 2.897 -6.152 1.00 0.00 C +HETATM 176 HB2 CYM E 1 0.224 2.027 -5.631 1.00 0.00 H +HETATM 177 HB3 CYM E 1 -0.154 3.570 -6.454 1.00 0.00 H +HETATM 178 SG CYM E 1 1.399 2.405 -7.693 1.00 0.00 S +HETATM 179 C CYM E 1 0.935 3.977 -3.975 1.00 0.00 C +HETATM 180 O CYM E 1 0.509 5.106 -4.094 1.00 0.00 O +ATOM 181 N ALA E 2 0.915 3.279 -2.881 1.00 0.00 N +ATOM 182 H ALA E 2 1.224 2.343 -2.956 1.00 0.00 H +ATOM 183 CA ALA E 2 0.385 3.664 -1.542 1.00 0.00 C +ATOM 184 HA ALA E 2 0.499 4.761 -1.565 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.062 3.316 -1.375 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.180 2.239 -1.445 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.355 3.698 -0.408 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -1.640 3.856 -2.073 1.00 0.00 H +ATOM 189 C ALA E 2 1.339 3.290 -0.366 1.00 0.00 C +ATOM 190 O ALA E 2 1.559 4.128 0.494 1.00 0.00 O +HETATM 191 N CYM E 3 2.009 2.163 -0.351 1.00 0.00 N +HETATM 192 H CYM E 3 3.039 2.128 -0.145 1.00 0.00 H +HETATM 193 CA CYM E 3 1.542 0.766 -0.538 1.00 0.00 C +HETATM 194 HA CYM E 3 0.434 0.831 -0.587 1.00 0.00 H +HETATM 195 CB CYM E 3 2.179 0.068 -1.748 1.00 0.00 C +HETATM 196 HB2 CYM E 3 3.223 0.285 -1.652 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.911 -0.943 -1.811 1.00 0.00 H +HETATM 198 SG CYM E 3 1.760 0.523 -3.455 1.00 0.00 S +HETATM 199 C CYM E 3 1.889 -0.167 0.677 1.00 0.00 C +HETATM 200 O CYM E 3 2.554 -1.238 0.644 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.585 0.339 1.804 1.00 0.00 O +TER 202 CYM E 3 +ATOM 203 N GLU F 1 2.803 2.524 2.602 1.00 0.00 N +ATOM 204 H GLU F 1 2.753 2.987 1.691 1.00 0.00 H +ATOM 205 H2 GLU F 1 2.682 3.333 3.275 1.00 0.00 H +ATOM 206 H3 GLU F 1 1.873 1.981 2.598 1.00 0.00 H +ATOM 207 CA GLU F 1 3.987 1.659 2.809 1.00 0.00 C +ATOM 208 HA GLU F 1 4.161 1.054 1.906 1.00 0.00 H +ATOM 209 CB GLU F 1 5.323 2.528 2.964 1.00 0.00 C +ATOM 210 HB2 GLU F 1 5.553 2.755 4.006 1.00 0.00 H +ATOM 211 HB3 GLU F 1 6.201 2.045 2.587 1.00 0.00 H +ATOM 212 CG GLU F 1 5.220 3.835 2.230 1.00 0.00 C +ATOM 213 HG2 GLU F 1 4.431 4.443 2.674 1.00 0.00 H +ATOM 214 HG3 GLU F 1 6.185 4.372 2.440 1.00 0.00 H +ATOM 215 CD GLU F 1 4.936 3.801 0.795 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.627 2.711 0.284 1.00 0.00 O +ATOM 217 OE2 GLU F 1 5.219 4.940 0.116 1.00 0.00 O +ATOM 218 HE2 GLU F 1 4.871 4.750 -0.745 1.00 0.00 H +ATOM 219 C GLU F 1 3.939 0.530 3.792 1.00 0.00 C +ATOM 220 O GLU F 1 4.303 0.776 4.935 1.00 0.00 O +ATOM 221 N ALA F 2 3.533 -0.684 3.403 1.00 0.00 N +ATOM 222 H ALA F 2 2.876 -0.531 2.601 1.00 0.00 H +ATOM 223 CA ALA F 2 3.712 -2.039 4.001 1.00 0.00 C +ATOM 224 HA ALA F 2 4.524 -2.580 3.488 1.00 0.00 H +ATOM 225 CB ALA F 2 4.123 -2.006 5.501 1.00 0.00 C +ATOM 226 HB1 ALA F 2 5.056 -1.615 5.736 1.00 0.00 H +ATOM 227 HB2 ALA F 2 3.381 -1.575 6.204 1.00 0.00 H +ATOM 228 HB3 ALA F 2 4.161 -3.050 5.901 1.00 0.00 H +ATOM 229 C ALA F 2 2.377 -2.902 3.865 1.00 0.00 C +ATOM 230 O ALA F 2 1.333 -2.421 4.301 1.00 0.00 O +ATOM 231 N GLU F 3 2.468 -4.178 3.527 1.00 0.00 N +ATOM 232 H GLU F 3 1.646 -4.838 3.552 1.00 0.00 H +ATOM 233 CA GLU F 3 3.533 -4.689 2.594 1.00 0.00 C +ATOM 234 HA GLU F 3 4.008 -3.856 2.049 1.00 0.00 H +ATOM 235 CB GLU F 3 4.556 -5.310 3.525 1.00 0.00 C +ATOM 236 HB2 GLU F 3 4.752 -4.653 4.330 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.020 -6.127 4.046 1.00 0.00 H +ATOM 238 CG GLU F 3 5.886 -5.790 2.850 1.00 0.00 C +ATOM 239 HG2 GLU F 3 6.563 -5.813 3.719 1.00 0.00 H +ATOM 240 HG3 GLU F 3 5.726 -6.749 2.379 1.00 0.00 H +ATOM 241 CD GLU F 3 6.481 -4.890 1.754 1.00 0.00 C +ATOM 242 OE1 GLU F 3 7.115 -5.308 0.795 1.00 0.00 O +ATOM 243 OE2 GLU F 3 6.436 -3.559 1.993 1.00 0.00 O +ATOM 244 HE2 GLU F 3 6.824 -3.034 1.302 1.00 0.00 H +ATOM 245 C GLU F 3 3.030 -5.752 1.528 1.00 0.00 C +ATOM 246 O GLU F 3 2.457 -6.759 2.019 1.00 0.00 O +ATOM 247 OXT GLU F 3 3.313 -5.470 0.320 1.00 0.00 O +TER 248 GLU F 3 +ATOM 249 N ALA G 1 2.884 -3.377 -1.283 1.00 0.00 N +ATOM 250 H ALA G 1 3.143 -4.118 -0.665 1.00 0.00 H +ATOM 251 H2 ALA G 1 2.184 -3.755 -1.882 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.425 -2.785 -0.569 1.00 0.00 H +ATOM 253 CA ALA G 1 4.065 -2.696 -1.990 1.00 0.00 C +ATOM 254 HA ALA G 1 4.173 -1.706 -1.545 1.00 0.00 H +ATOM 255 CB ALA G 1 5.346 -3.411 -1.670 1.00 0.00 C +ATOM 256 HB1 ALA G 1 6.222 -2.772 -1.972 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.397 -3.562 -0.594 1.00 0.00 H +ATOM 258 HB3 ALA G 1 5.339 -4.329 -2.321 1.00 0.00 H +ATOM 259 C ALA G 1 3.993 -2.441 -3.501 1.00 0.00 C +ATOM 260 O ALA G 1 3.207 -3.139 -4.160 1.00 0.00 O +ATOM 261 N ALA G 2 4.734 -1.430 -3.976 1.00 0.00 N +ATOM 262 H ALA G 2 4.935 -0.821 -3.230 1.00 0.00 H +ATOM 263 CA ALA G 2 5.094 -0.970 -5.379 1.00 0.00 C +ATOM 264 HA ALA G 2 5.714 -1.809 -5.754 1.00 0.00 H +ATOM 265 CB ALA G 2 3.873 -0.820 -6.360 1.00 0.00 C +ATOM 266 HB1 ALA G 2 2.997 -0.478 -5.845 1.00 0.00 H +ATOM 267 HB2 ALA G 2 4.107 -0.106 -7.148 1.00 0.00 H +ATOM 268 HB3 ALA G 2 3.651 -1.766 -6.777 1.00 0.00 H +ATOM 269 C ALA G 2 5.948 0.257 -5.262 1.00 0.00 C +ATOM 270 O ALA G 2 5.513 1.353 -5.739 1.00 0.00 O +HETATM 271 N LYN G 3 7.064 0.155 -4.477 1.00 0.00 N +HETATM 272 H LYN G 3 7.419 -0.737 -4.223 1.00 0.00 H +HETATM 273 CA LYN G 3 7.917 1.204 -3.837 1.00 0.00 C +HETATM 274 HA LYN G 3 8.146 2.001 -4.596 1.00 0.00 H +HETATM 275 CB LYN G 3 7.219 1.981 -2.705 1.00 0.00 C +HETATM 276 HB2 LYN G 3 6.223 2.467 -2.984 1.00 0.00 H +HETATM 277 HB3 LYN G 3 7.806 2.901 -2.598 1.00 0.00 H +HETATM 278 CG LYN G 3 7.268 1.412 -1.284 1.00 0.00 C +HETATM 279 HG2 LYN G 3 6.993 2.237 -0.554 1.00 0.00 H +HETATM 280 HG3 LYN G 3 8.325 1.016 -1.023 1.00 0.00 H +HETATM 281 CD LYN G 3 6.242 0.252 -1.110 1.00 0.00 C +HETATM 282 HD2 LYN G 3 6.398 -0.411 -1.885 1.00 0.00 H +HETATM 283 HD3 LYN G 3 5.267 0.776 -1.153 1.00 0.00 H +HETATM 284 CE LYN G 3 6.388 -0.359 0.249 1.00 0.00 C +HETATM 285 HE2 LYN G 3 5.679 -1.158 0.279 1.00 0.00 H +HETATM 286 HE3 LYN G 3 6.084 0.347 1.001 1.00 0.00 H +HETATM 287 NZ LYN G 3 7.688 -1.052 0.516 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 8.061 -1.381 -0.355 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 7.483 -1.866 1.126 1.00 0.00 H +HETATM 290 C LYN G 3 9.250 0.632 -3.443 1.00 0.00 C +HETATM 291 O LYN G 3 9.316 -0.615 -3.492 1.00 0.00 O +HETATM 292 OXT LYN G 3 10.250 1.368 -3.482 1.00 0.00 O +TER 293 LYN G 3 +ENDMDL +MODEL 5 +HETATM 1 H1 ACE A 1 -5.711 -0.831 -5.819 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -6.019 -1.290 -4.868 1.00 0.00 C +HETATM 3 H2 ACE A 1 -5.378 -2.172 -4.663 1.00 0.00 H +HETATM 4 H3 ACE A 1 -7.079 -1.520 -4.922 1.00 0.00 H +HETATM 5 C ACE A 1 -5.809 -0.151 -3.854 1.00 0.00 C +HETATM 6 O ACE A 1 -6.296 -0.233 -2.747 1.00 0.00 O +ATOM 7 N CYS A 2 -5.021 0.875 -4.246 1.00 0.00 N +ATOM 8 H CYS A 2 -4.413 0.718 -5.005 1.00 0.00 H +ATOM 9 CA CYS A 2 -4.848 2.111 -3.437 1.00 0.00 C +ATOM 10 HA CYS A 2 -4.989 1.754 -2.459 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.448 2.689 -3.796 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -2.674 1.931 -3.769 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.105 3.391 -2.996 1.00 0.00 H +ATOM 14 SG CYS A 2 -3.414 3.549 -5.410 1.00 0.00 S +ATOM 15 C CYS A 2 -5.929 3.244 -3.652 1.00 0.00 C +ATOM 16 O CYS A 2 -6.864 3.061 -4.441 1.00 0.00 O +HETATM 17 N NME A 3 -5.882 4.397 -2.925 1.00 0.00 N +HETATM 18 H NME A 3 -6.347 5.112 -3.417 1.00 0.00 H +HETATM 19 C NME A 3 -5.183 4.597 -1.691 1.00 0.00 C +HETATM 20 H1 NME A 3 -5.707 5.202 -0.956 1.00 0.00 H +HETATM 21 H2 NME A 3 -4.831 3.711 -1.218 1.00 0.00 H +HETATM 22 H3 NME A 3 -4.289 5.124 -1.981 1.00 0.00 H +TER 23 NME A 3 +HETATM 24 SG MTB B 1 -2.825 2.182 -6.766 1.00 0.00 S +HETATM 25 CB MTB B 1 -4.271 1.716 -7.683 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -4.397 2.473 -8.465 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.170 1.821 -7.081 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -4.012 0.744 -8.064 1.00 0.00 H +TER 29 MTB B 1 +HETATM 30 N NLE C 1 -6.390 -2.564 -0.567 1.00 0.00 N +HETATM 31 H1 NLE C 1 -5.698 -3.185 -0.953 1.00 0.00 H +HETATM 32 H2 NLE C 1 -7.237 -3.046 -0.324 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.583 -2.015 -1.460 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.822 -1.882 0.615 1.00 0.00 C +HETATM 35 HA NLE C 1 -4.791 -1.511 0.354 1.00 0.00 H +HETATM 36 CB NLE C 1 -6.526 -0.574 0.926 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -6.432 -0.422 2.021 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -5.830 0.146 0.502 1.00 0.00 H +HETATM 39 CG NLE C 1 -7.991 -0.365 0.627 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -8.570 -1.044 1.231 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -8.153 -0.731 -0.458 1.00 0.00 H +HETATM 42 CD NLE C 1 -8.493 1.090 0.578 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -9.448 1.170 0.148 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -8.673 1.356 1.673 1.00 0.00 H +HETATM 45 CE NLE C 1 -7.607 2.156 -0.083 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -8.125 3.131 0.118 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -6.561 2.259 0.243 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -7.645 1.956 -1.160 1.00 0.00 H +HETATM 49 C NLE C 1 -5.751 -2.735 1.827 1.00 0.00 C +HETATM 50 O NLE C 1 -6.688 -2.901 2.580 1.00 0.00 O +HETATM 51 N NLE C 2 -4.630 -3.354 1.985 1.00 0.00 N +HETATM 52 H NLE C 2 -4.001 -3.419 1.215 1.00 0.00 H +HETATM 53 CA NLE C 2 -4.110 -4.129 3.078 1.00 0.00 C +HETATM 54 HA NLE C 2 -4.990 -4.704 3.418 1.00 0.00 H +HETATM 55 CB NLE C 2 -3.037 -5.136 2.641 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -2.761 -5.562 3.595 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -3.417 -5.928 1.932 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.792 -4.356 1.990 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -1.309 -3.757 2.702 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.101 -3.697 1.117 1.00 0.00 H +HETATM 61 CD NLE C 2 -0.808 -5.368 1.385 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -0.043 -5.710 2.075 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -1.288 -6.316 1.025 1.00 0.00 H +HETATM 64 CE NLE C 2 -0.018 -4.709 0.295 1.00 0.00 C +HETATM 65 HE1 NLE C 2 0.649 -5.436 -0.194 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -0.689 -4.128 -0.460 1.00 0.00 H +HETATM 67 HE3 NLE C 2 0.487 -3.878 0.828 1.00 0.00 H +HETATM 68 C NLE C 2 -3.668 -3.356 4.388 1.00 0.00 C +HETATM 69 O NLE C 2 -3.730 -3.932 5.478 1.00 0.00 O +HETATM 70 N NLE C 3 -3.497 -2.049 4.351 1.00 0.00 N +HETATM 71 H NLE C 3 -3.849 -1.635 5.247 1.00 0.00 H +HETATM 72 CA NLE C 3 -2.169 -1.458 4.192 1.00 0.00 C +HETATM 73 HA NLE C 3 -1.397 -2.202 4.387 1.00 0.00 H +HETATM 74 CB NLE C 3 -1.968 -0.889 2.778 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -0.983 -0.528 2.859 1.00 0.00 H +HETATM 76 HB3 NLE C 3 -2.064 -1.677 2.036 1.00 0.00 H +HETATM 77 CG NLE C 3 -3.011 0.240 2.392 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -3.362 0.850 3.211 1.00 0.00 H +HETATM 79 HG3 NLE C 3 -3.908 -0.282 2.039 1.00 0.00 H +HETATM 80 CD NLE C 3 -2.505 1.206 1.290 1.00 0.00 C +HETATM 81 HD2 NLE C 3 -1.586 1.695 1.638 1.00 0.00 H +HETATM 82 HD3 NLE C 3 -2.220 0.570 0.444 1.00 0.00 H +HETATM 83 CE NLE C 3 -3.489 2.357 1.065 1.00 0.00 C +HETATM 84 HE1 NLE C 3 -4.421 1.951 0.870 1.00 0.00 H +HETATM 85 HE2 NLE C 3 -3.464 3.024 1.887 1.00 0.00 H +HETATM 86 HE3 NLE C 3 -3.280 2.883 0.153 1.00 0.00 H +HETATM 87 C NLE C 3 -2.090 -0.275 5.247 1.00 0.00 C +HETATM 88 O NLE C 3 -3.009 0.023 5.980 1.00 0.00 O +HETATM 89 N NLE C 4 -0.948 0.413 5.253 1.00 0.00 N +HETATM 90 H NLE C 4 -0.190 0.100 4.618 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.919 1.854 5.674 1.00 0.00 C +HETATM 92 HA NLE C 4 -1.970 2.258 5.780 1.00 0.00 H +HETATM 93 CB NLE C 4 -0.062 2.201 6.923 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.009 3.301 7.078 1.00 0.00 H +HETATM 95 HB3 NLE C 4 -0.522 1.898 7.844 1.00 0.00 H +HETATM 96 CG NLE C 4 1.355 1.527 6.740 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.624 1.752 5.739 1.00 0.00 H +HETATM 98 HG3 NLE C 4 1.209 0.488 6.695 1.00 0.00 H +HETATM 99 CD NLE C 4 2.490 1.928 7.672 1.00 0.00 C +HETATM 100 HD2 NLE C 4 3.428 1.623 7.225 1.00 0.00 H +HETATM 101 HD3 NLE C 4 2.567 3.010 7.722 1.00 0.00 H +HETATM 102 CE NLE C 4 2.252 1.408 9.136 1.00 0.00 C +HETATM 103 HE1 NLE C 4 3.246 1.632 9.645 1.00 0.00 H +HETATM 104 HE2 NLE C 4 1.418 1.975 9.519 1.00 0.00 H +HETATM 105 HE3 NLE C 4 2.161 0.277 9.156 1.00 0.00 H +HETATM 106 C NLE C 4 -0.428 2.644 4.435 1.00 0.00 C +HETATM 107 O NLE C 4 0.122 2.073 3.514 1.00 0.00 O +HETATM 108 N NLE C 5 -0.647 3.957 4.453 1.00 0.00 N +HETATM 109 H NLE C 5 -0.973 4.396 5.287 1.00 0.00 H +HETATM 110 CA NLE C 5 -0.131 4.849 3.449 1.00 0.00 C +HETATM 111 HA NLE C 5 0.322 4.237 2.657 1.00 0.00 H +HETATM 112 CB NLE C 5 -1.301 5.704 2.965 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -2.102 5.002 2.632 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -1.566 6.351 3.768 1.00 0.00 H +HETATM 115 CG NLE C 5 -0.830 6.456 1.692 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -0.461 5.725 0.920 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -0.010 7.106 1.970 1.00 0.00 H +HETATM 118 CD NLE C 5 -1.906 7.421 1.064 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -2.331 8.106 1.706 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -1.278 7.896 0.313 1.00 0.00 H +HETATM 121 CE NLE C 5 -3.112 6.811 0.412 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -3.644 6.246 1.110 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -3.713 7.528 -0.108 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -2.744 5.989 -0.226 1.00 0.00 H +HETATM 125 C NLE C 5 1.048 5.666 4.225 1.00 0.00 C +HETATM 126 O NLE C 5 0.573 6.504 5.052 1.00 0.00 O +HETATM 127 OXT NLE C 5 2.245 5.217 4.198 1.00 0.00 O +TER 128 NLE C 5 +HETATM 129 N XXX D 1 0.608 -1.745 -5.590 1.00 0.00 N +HETATM 130 H XXX D 1 1.096 -1.563 -4.773 1.00 0.00 H +HETATM 131 H2 XXX D 1 0.226 -2.650 -5.504 1.00 0.00 H +HETATM 132 H3 XXX D 1 1.223 -1.882 -6.366 1.00 0.00 H +HETATM 133 CA XXX D 1 -0.495 -0.714 -5.908 1.00 0.00 C +HETATM 134 HA XXX D 1 -0.078 0.321 -5.811 1.00 0.00 H +HETATM 135 CB XXX D 1 -1.028 -0.850 -7.427 1.00 0.00 C +HETATM 136 HB2 XXX D 1 -1.135 0.188 -7.819 1.00 0.00 H +HETATM 137 HB3 XXX D 1 -2.046 -1.244 -7.539 1.00 0.00 H +HETATM 138 CG XXX D 1 -0.167 -1.555 -8.510 1.00 0.00 C +HETATM 139 OD1 XXX D 1 0.794 -2.343 -8.219 1.00 0.00 O +HETATM 140 OD2 XXX D 1 -0.521 -1.421 -9.796 1.00 0.00 O +HETATM 141 HD2 XXX D 1 -0.059 -2.040 -10.371 1.00 0.00 H +HETATM 142 C XXX D 1 -1.656 -0.793 -4.907 1.00 0.00 C +HETATM 143 O XXX D 1 -2.814 -0.951 -5.236 1.00 0.00 O +ATOM 144 N ALA D 2 -1.186 -0.629 -3.652 1.00 0.00 N +ATOM 145 H ALA D 2 -0.263 -0.220 -3.738 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.587 -1.361 -2.483 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.903 -1.133 -1.680 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.962 -1.022 -2.054 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -3.072 0.037 -1.913 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -3.773 -1.337 -2.718 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -3.029 -1.406 -1.019 1.00 0.00 H +ATOM 152 C ALA D 2 -1.106 -2.783 -2.810 1.00 0.00 C +ATOM 153 O ALA D 2 0.103 -2.970 -2.837 1.00 0.00 O +HETATM 154 N XXX D 3 -1.814 -3.857 -2.973 1.00 0.00 N +HETATM 155 H XXX D 3 -1.283 -4.721 -2.858 1.00 0.00 H +HETATM 156 CA XXX D 3 -3.195 -3.835 -3.478 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.362 -2.841 -3.922 1.00 0.00 H +HETATM 158 CB XXX D 3 -3.348 -4.917 -4.622 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -4.425 -5.075 -4.710 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -2.795 -5.813 -4.169 1.00 0.00 H +HETATM 161 CG XXX D 3 -2.641 -4.633 -5.928 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.216 -4.504 -6.980 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -1.351 -4.281 -5.758 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -0.997 -3.843 -6.549 1.00 0.00 H +HETATM 165 C XXX D 3 -4.303 -3.965 -2.385 1.00 0.00 C +HETATM 166 O XXX D 3 -5.558 -4.044 -2.624 1.00 0.00 O +HETATM 167 OXT XXX D 3 -3.936 -3.866 -1.164 1.00 0.00 O +TER 168 XXX D 3 +HETATM 169 N CYM E 1 2.513 2.865 -5.403 1.00 0.00 N +HETATM 170 H1 CYM E 1 2.436 2.622 -6.387 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.425 2.958 -4.922 1.00 0.00 H +HETATM 172 H3 CYM E 1 2.033 2.004 -4.980 1.00 0.00 H +HETATM 173 CA CYM E 1 1.536 3.981 -5.310 1.00 0.00 C +HETATM 174 HA CYM E 1 1.978 4.892 -5.674 1.00 0.00 H +HETATM 175 CB CYM E 1 0.407 3.538 -6.177 1.00 0.00 C +HETATM 176 HB2 CYM E 1 0.000 2.696 -5.629 1.00 0.00 H +HETATM 177 HB3 CYM E 1 -0.389 4.289 -6.370 1.00 0.00 H +HETATM 178 SG CYM E 1 1.088 2.990 -7.802 1.00 0.00 S +HETATM 179 C CYM E 1 1.033 4.355 -3.937 1.00 0.00 C +HETATM 180 O CYM E 1 0.488 5.489 -3.925 1.00 0.00 O +ATOM 181 N ALA E 2 1.222 3.619 -2.872 1.00 0.00 N +ATOM 182 H ALA E 2 1.720 2.742 -2.994 1.00 0.00 H +ATOM 183 CA ALA E 2 0.768 3.933 -1.490 1.00 0.00 C +ATOM 184 HA ALA E 2 1.037 5.007 -1.327 1.00 0.00 H +ATOM 185 CB ALA E 2 -0.772 3.691 -1.222 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.071 2.678 -1.547 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -0.906 3.683 -0.123 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -1.539 4.379 -1.747 1.00 0.00 H +ATOM 189 C ALA E 2 1.606 3.239 -0.405 1.00 0.00 C +ATOM 190 O ALA E 2 1.669 3.681 0.717 1.00 0.00 O +HETATM 191 N CYM E 3 2.257 2.150 -0.687 1.00 0.00 N +HETATM 192 H CYM E 3 2.965 2.128 0.077 1.00 0.00 H +HETATM 193 CA CYM E 3 1.505 0.861 -0.840 1.00 0.00 C +HETATM 194 HA CYM E 3 0.445 1.100 -0.849 1.00 0.00 H +HETATM 195 CB CYM E 3 1.925 -0.016 -2.027 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.970 -0.235 -1.894 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.403 -0.942 -1.994 1.00 0.00 H +HETATM 198 SG CYM E 3 1.548 0.668 -3.675 1.00 0.00 S +HETATM 199 C CYM E 3 1.709 -0.068 0.395 1.00 0.00 C +HETATM 200 O CYM E 3 1.587 -1.336 0.260 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.979 0.403 1.517 1.00 0.00 O +TER 202 CYM E 3 +ATOM 203 N GLU F 1 2.772 2.670 2.994 1.00 0.00 N +ATOM 204 H GLU F 1 2.771 3.191 2.113 1.00 0.00 H +ATOM 205 H2 GLU F 1 2.890 3.451 3.590 1.00 0.00 H +ATOM 206 H3 GLU F 1 1.871 2.193 3.003 1.00 0.00 H +ATOM 207 CA GLU F 1 4.001 1.796 3.000 1.00 0.00 C +ATOM 208 HA GLU F 1 4.054 1.211 2.080 1.00 0.00 H +ATOM 209 CB GLU F 1 5.283 2.674 3.038 1.00 0.00 C +ATOM 210 HB2 GLU F 1 5.436 3.010 4.051 1.00 0.00 H +ATOM 211 HB3 GLU F 1 6.147 2.091 2.743 1.00 0.00 H +ATOM 212 CG GLU F 1 5.142 4.000 2.240 1.00 0.00 C +ATOM 213 HG2 GLU F 1 4.135 4.473 2.274 1.00 0.00 H +ATOM 214 HG3 GLU F 1 5.837 4.689 2.699 1.00 0.00 H +ATOM 215 CD GLU F 1 5.451 3.853 0.749 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.739 3.143 0.020 1.00 0.00 O +ATOM 217 OE2 GLU F 1 6.600 4.565 0.374 1.00 0.00 O +ATOM 218 HE2 GLU F 1 6.851 4.354 -0.530 1.00 0.00 H +ATOM 219 C GLU F 1 4.089 0.642 4.030 1.00 0.00 C +ATOM 220 O GLU F 1 4.813 0.828 5.048 1.00 0.00 O +ATOM 221 N ALA F 2 3.298 -0.429 3.724 1.00 0.00 N +ATOM 222 H ALA F 2 2.624 -0.249 2.999 1.00 0.00 H +ATOM 223 CA ALA F 2 3.352 -1.765 4.310 1.00 0.00 C +ATOM 224 HA ALA F 2 4.229 -2.262 3.986 1.00 0.00 H +ATOM 225 CB ALA F 2 3.403 -1.686 5.887 1.00 0.00 C +ATOM 226 HB1 ALA F 2 4.431 -1.380 6.071 1.00 0.00 H +ATOM 227 HB2 ALA F 2 2.887 -0.843 6.325 1.00 0.00 H +ATOM 228 HB3 ALA F 2 3.056 -2.612 6.336 1.00 0.00 H +ATOM 229 C ALA F 2 2.122 -2.597 3.967 1.00 0.00 C +ATOM 230 O ALA F 2 1.026 -2.172 4.303 1.00 0.00 O +ATOM 231 N GLU F 3 2.218 -3.812 3.416 1.00 0.00 N +ATOM 232 H GLU F 3 1.343 -4.362 3.509 1.00 0.00 H +ATOM 233 CA GLU F 3 3.384 -4.428 2.783 1.00 0.00 C +ATOM 234 HA GLU F 3 3.859 -3.659 2.197 1.00 0.00 H +ATOM 235 CB GLU F 3 4.285 -5.017 3.898 1.00 0.00 C +ATOM 236 HB2 GLU F 3 4.372 -4.327 4.768 1.00 0.00 H +ATOM 237 HB3 GLU F 3 3.858 -5.965 4.348 1.00 0.00 H +ATOM 238 CG GLU F 3 5.697 -5.230 3.304 1.00 0.00 C +ATOM 239 HG2 GLU F 3 6.310 -5.593 4.116 1.00 0.00 H +ATOM 240 HG3 GLU F 3 5.684 -5.915 2.498 1.00 0.00 H +ATOM 241 CD GLU F 3 6.397 -4.020 2.564 1.00 0.00 C +ATOM 242 OE1 GLU F 3 6.838 -4.076 1.433 1.00 0.00 O +ATOM 243 OE2 GLU F 3 6.479 -2.877 3.291 1.00 0.00 O +ATOM 244 HE2 GLU F 3 6.904 -2.147 2.888 1.00 0.00 H +ATOM 245 C GLU F 3 2.959 -5.523 1.761 1.00 0.00 C +ATOM 246 O GLU F 3 2.326 -6.487 2.288 1.00 0.00 O +ATOM 247 OXT GLU F 3 3.214 -5.505 0.494 1.00 0.00 O +TER 248 GLU F 3 +ATOM 249 N ALA G 1 2.673 -3.338 -1.298 1.00 0.00 N +ATOM 250 H ALA G 1 2.822 -4.279 -0.929 1.00 0.00 H +ATOM 251 H2 ALA G 1 1.825 -3.299 -1.880 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.340 -2.775 -0.495 1.00 0.00 H +ATOM 253 CA ALA G 1 3.902 -2.817 -1.869 1.00 0.00 C +ATOM 254 HA ALA G 1 4.129 -1.838 -1.361 1.00 0.00 H +ATOM 255 CB ALA G 1 4.985 -3.899 -1.481 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.950 -3.353 -1.684 1.00 0.00 H +ATOM 257 HB2 ALA G 1 4.940 -4.161 -0.428 1.00 0.00 H +ATOM 258 HB3 ALA G 1 4.974 -4.796 -2.066 1.00 0.00 H +ATOM 259 C ALA G 1 3.825 -2.471 -3.367 1.00 0.00 C +ATOM 260 O ALA G 1 2.847 -2.747 -3.996 1.00 0.00 O +ATOM 261 N ALA G 2 4.809 -1.794 -3.979 1.00 0.00 N +ATOM 262 H ALA G 2 5.525 -1.618 -3.276 1.00 0.00 H +ATOM 263 CA ALA G 2 4.938 -1.134 -5.238 1.00 0.00 C +ATOM 264 HA ALA G 2 5.712 -1.602 -5.784 1.00 0.00 H +ATOM 265 CB ALA G 2 3.684 -0.919 -6.109 1.00 0.00 C +ATOM 266 HB1 ALA G 2 2.934 -0.178 -5.751 1.00 0.00 H +ATOM 267 HB2 ALA G 2 4.006 -0.612 -7.092 1.00 0.00 H +ATOM 268 HB3 ALA G 2 3.208 -1.884 -6.255 1.00 0.00 H +ATOM 269 C ALA G 2 5.663 0.145 -4.920 1.00 0.00 C +ATOM 270 O ALA G 2 5.383 1.167 -5.537 1.00 0.00 O +HETATM 271 N LYN G 3 6.686 0.002 -4.066 1.00 0.00 N +HETATM 272 H LYN G 3 6.869 -0.981 -3.890 1.00 0.00 H +HETATM 273 CA LYN G 3 7.717 0.933 -3.691 1.00 0.00 C +HETATM 274 HA LYN G 3 7.732 1.648 -4.573 1.00 0.00 H +HETATM 275 CB LYN G 3 7.314 1.736 -2.491 1.00 0.00 C +HETATM 276 HB2 LYN G 3 6.453 2.267 -2.755 1.00 0.00 H +HETATM 277 HB3 LYN G 3 8.229 2.468 -2.395 1.00 0.00 H +HETATM 278 CG LYN G 3 7.033 1.046 -1.194 1.00 0.00 C +HETATM 279 HG2 LYN G 3 6.762 1.843 -0.513 1.00 0.00 H +HETATM 280 HG3 LYN G 3 7.967 0.677 -0.764 1.00 0.00 H +HETATM 281 CD LYN G 3 6.016 -0.078 -0.947 1.00 0.00 C +HETATM 282 HD2 LYN G 3 6.406 -0.959 -1.499 1.00 0.00 H +HETATM 283 HD3 LYN G 3 5.095 0.287 -1.424 1.00 0.00 H +HETATM 284 CE LYN G 3 5.718 -0.654 0.436 1.00 0.00 C +HETATM 285 HE2 LYN G 3 5.326 -1.680 0.312 1.00 0.00 H +HETATM 286 HE3 LYN G 3 4.826 -0.116 0.811 1.00 0.00 H +HETATM 287 NZ LYN G 3 6.857 -0.476 1.312 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 7.662 -0.653 0.794 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 6.740 -1.155 2.117 1.00 0.00 H +HETATM 290 C LYN G 3 9.058 0.188 -3.492 1.00 0.00 C +HETATM 291 O LYN G 3 9.023 -1.112 -3.523 1.00 0.00 O +HETATM 292 OXT LYN G 3 10.089 0.893 -3.562 1.00 0.00 O +TER 293 LYN G 3 +ENDMDL +CONECT 1 2 +CONECT 2 5 1 3 4 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 +CONECT 6 5 +CONECT 7 5 +CONECT 14 24 +CONECT 15 17 +CONECT 17 15 19 18 +CONECT 18 17 +CONECT 19 20 21 22 17 +CONECT 20 19 +CONECT 21 19 +CONECT 22 19 +CONECT 24 14 25 +CONECT 25 24 26 27 28 +CONECT 26 25 +CONECT 27 25 +CONECT 28 25 +CONECT 30 31 32 33 34 +CONECT 31 30 +CONECT 32 30 +CONECT 33 30 +CONECT 34 30 35 36 49 +CONECT 35 34 +CONECT 36 34 37 38 39 +CONECT 37 36 +CONECT 38 36 +CONECT 39 36 40 41 42 +CONECT 40 39 +CONECT 41 39 +CONECT 42 39 43 44 45 +CONECT 43 42 +CONECT 44 42 +CONECT 45 42 46 47 48 +CONECT 46 45 +CONECT 47 45 +CONECT 48 45 +CONECT 49 34 50 51 +CONECT 50 49 +CONECT 51 49 52 53 +CONECT 52 51 +CONECT 53 51 54 55 68 +CONECT 54 53 +CONECT 55 53 56 57 58 +CONECT 56 55 +CONECT 57 55 +CONECT 58 55 59 60 61 +CONECT 59 58 +CONECT 60 58 +CONECT 61 58 62 63 64 +CONECT 62 61 +CONECT 63 61 +CONECT 64 61 65 66 67 +CONECT 65 64 +CONECT 66 64 +CONECT 67 64 +CONECT 68 53 69 70 +CONECT 69 68 +CONECT 70 68 71 72 +CONECT 71 70 +CONECT 72 70 73 74 87 +CONECT 73 72 +CONECT 74 72 75 76 77 +CONECT 75 74 +CONECT 76 74 +CONECT 77 74 78 79 80 +CONECT 78 77 +CONECT 79 77 +CONECT 80 77 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 83 +CONECT 87 72 88 89 +CONECT 88 87 +CONECT 89 87 90 91 +CONECT 90 89 +CONECT 91 89 92 93 106 +CONECT 92 91 +CONECT 93 91 94 95 96 +CONECT 94 93 +CONECT 95 93 +CONECT 96 93 97 98 99 +CONECT 97 96 +CONECT 98 96 +CONECT 99 96 100 101 102 +CONECT 100 99 +CONECT 101 99 +CONECT 102 99 103 104 105 +CONECT 103 102 +CONECT 104 102 +CONECT 105 102 +CONECT 106 91 107 108 +CONECT 107 106 +CONECT 108 106 109 110 +CONECT 109 108 +CONECT 110 108 111 112 125 +CONECT 111 110 +CONECT 112 110 113 114 115 +CONECT 113 112 +CONECT 114 112 +CONECT 115 112 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 119 120 121 +CONECT 119 118 +CONECT 120 118 +CONECT 121 118 122 123 124 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 +CONECT 125 110 126 127 +CONECT 126 125 +CONECT 127 125 +CONECT 129 133 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 +CONECT 133 142 135 134 129 +CONECT 134 133 +CONECT 135 133 138 136 137 +CONECT 136 135 +CONECT 137 135 +CONECT 138 135 139 140 +CONECT 139 138 +CONECT 140 138 141 +CONECT 141 140 +CONECT 142 133 143 144 +CONECT 143 142 +CONECT 144 142 +CONECT 152 154 +CONECT 154 152 156 155 +CONECT 155 154 +CONECT 156 165 158 157 154 +CONECT 157 156 +CONECT 158 156 161 159 160 +CONECT 159 158 +CONECT 160 158 +CONECT 161 158 162 163 +CONECT 162 161 +CONECT 163 161 164 +CONECT 164 163 +CONECT 165 156 166 167 +CONECT 166 165 +CONECT 167 165 +CONECT 169 170 171 172 173 +CONECT 170 169 +CONECT 171 169 +CONECT 172 169 +CONECT 173 169 174 175 179 +CONECT 174 173 +CONECT 175 173 176 177 178 +CONECT 176 175 +CONECT 177 175 +CONECT 178 175 +CONECT 179 181 173 180 +CONECT 180 179 +CONECT 181 179 +CONECT 189 191 +CONECT 191 189 192 193 +CONECT 192 191 +CONECT 193 191 194 195 199 +CONECT 194 193 +CONECT 195 193 196 197 198 +CONECT 196 195 +CONECT 197 195 +CONECT 198 195 +CONECT 199 193 200 201 +CONECT 200 199 +CONECT 201 199 +CONECT 269 271 +CONECT 271 269 272 273 +CONECT 272 271 +CONECT 273 271 274 275 290 +CONECT 274 273 +CONECT 275 273 276 277 278 +CONECT 276 275 +CONECT 277 275 +CONECT 278 275 279 280 281 +CONECT 279 278 +CONECT 280 278 +CONECT 281 278 282 283 284 +CONECT 282 281 +CONECT 283 281 +CONECT 284 281 285 286 287 +CONECT 285 284 +CONECT 286 284 +CONECT 287 284 288 289 +CONECT 288 287 +CONECT 289 287 +CONECT 290 273 291 292 +CONECT 291 290 +CONECT 292 290 +END diff --git a/amber/test/cases/protein.13/test.0.leap b/amber/test/cases/protein.13/test.0.leap new file mode 100644 index 00000000..461e1415 --- /dev/null +++ b/amber/test/cases/protein.13/test.0.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.1.leap b/amber/test/cases/protein.13/test.1.leap new file mode 100644 index 00000000..0fa33d06 --- /dev/null +++ b/amber/test/cases/protein.13/test.1.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.2.leap b/amber/test/cases/protein.13/test.2.leap new file mode 100644 index 00000000..d214a73c --- /dev/null +++ b/amber/test/cases/protein.13/test.2.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.3.leap b/amber/test/cases/protein.13/test.3.leap new file mode 100644 index 00000000..04bf58f0 --- /dev/null +++ b/amber/test/cases/protein.13/test.3.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.4.leap b/amber/test/cases/protein.13/test.4.leap new file mode 100644 index 00000000..432d76c1 --- /dev/null +++ b/amber/test/cases/protein.13/test.4.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.5.leap b/amber/test/cases/protein.13/test.5.leap new file mode 100644 index 00000000..d143d01c --- /dev/null +++ b/amber/test/cases/protein.13/test.5.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA HYP HYP HYP CALA } +chain_2 = sequence { NALA HYP HYP HYP CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.13/test.json b/amber/test/cases/protein.13/test.json new file mode 100644 index 00000000..ebb06e7b --- /dev/null +++ b/amber/test/cases/protein.13/test.json @@ -0,0 +1,50 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.13/test.pdb b/amber/test/cases/protein.13/test.pdb new file mode 100644 index 00000000..b023cf99 --- /dev/null +++ b/amber/test/cases/protein.13/test.pdb @@ -0,0 +1,796 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -5.766 -0.618 -3.820 1.00 0.00 N +ATOM 2 H ALA A 1 -5.453 0.312 -4.081 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.313 -0.453 -3.036 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.571 -1.022 -4.500 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.543 -1.412 -3.560 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.165 -0.995 -2.547 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.914 -2.766 -2.988 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.490 -3.329 -3.859 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.138 -3.412 -2.593 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.435 -2.701 -2.156 1.00 0.00 H +ATOM 11 C ALA A 1 -3.562 -1.412 -4.743 1.00 0.00 C +ATOM 12 O ALA A 1 -3.334 -2.442 -5.334 1.00 0.00 O +HETATM 13 N HYP A 2 -2.784 -0.249 -4.876 1.00 0.00 N +HETATM 14 CD HYP A 2 -3.366 1.004 -4.585 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -2.529 1.590 -4.300 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -3.962 1.064 -3.673 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.991 1.328 -5.866 1.00 0.00 C +HETATM 18 HG HYP A 2 -3.974 2.465 -6.023 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -5.331 0.982 -5.843 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -5.643 0.898 -6.804 1.00 0.00 H +HETATM 21 CB HYP A 2 -3.221 0.611 -7.043 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -3.000 1.197 -7.839 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -3.984 -0.095 -7.476 1.00 0.00 H +HETATM 24 CA HYP A 2 -2.103 -0.114 -6.155 1.00 0.00 C +HETATM 25 HA HYP A 2 -1.998 -1.115 -6.607 1.00 0.00 H +HETATM 26 C HYP A 2 -0.685 0.646 -6.102 1.00 0.00 C +HETATM 27 O HYP A 2 -0.588 1.634 -6.752 1.00 0.00 O +HETATM 28 N HYP A 3 0.390 0.210 -5.435 1.00 0.00 N +HETATM 29 CD HYP A 3 1.660 0.890 -5.647 1.00 0.00 C +HETATM 30 HD22 HYP A 3 1.411 1.813 -5.165 1.00 0.00 H +HETATM 31 HD23 HYP A 3 1.955 0.915 -6.722 1.00 0.00 H +HETATM 32 CG HYP A 3 2.732 0.029 -4.986 1.00 0.00 C +HETATM 33 HG HYP A 3 3.449 0.595 -4.446 1.00 0.00 H +HETATM 34 OD1 HYP A 3 3.434 -0.599 -6.096 1.00 0.00 O +HETATM 35 HD1 HYP A 3 3.953 0.037 -6.631 1.00 0.00 H +HETATM 36 CB HYP A 3 2.055 -1.052 -4.161 1.00 0.00 C +HETATM 37 HB2 HYP A 3 2.368 -0.862 -3.018 1.00 0.00 H +HETATM 38 HB3 HYP A 3 2.352 -1.955 -4.539 1.00 0.00 H +HETATM 39 CA HYP A 3 0.531 -0.896 -4.459 1.00 0.00 C +HETATM 40 HA HYP A 3 0.119 -1.782 -4.813 1.00 0.00 H +HETATM 41 C HYP A 3 -0.150 -0.539 -3.219 1.00 0.00 C +HETATM 42 O HYP A 3 -0.790 0.545 -3.034 1.00 0.00 O +HETATM 43 N HYP A 4 -0.416 -1.461 -2.137 1.00 0.00 N +HETATM 44 CD HYP A 4 0.488 -2.596 -1.981 1.00 0.00 C +HETATM 45 HD22 HYP A 4 1.166 -2.484 -1.136 1.00 0.00 H +HETATM 46 HD23 HYP A 4 1.022 -2.750 -2.936 1.00 0.00 H +HETATM 47 CG HYP A 4 -0.429 -3.877 -1.659 1.00 0.00 C +HETATM 48 HG HYP A 4 0.088 -4.576 -1.026 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -0.896 -4.310 -2.963 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -1.486 -3.580 -3.239 1.00 0.00 H +HETATM 51 CB HYP A 4 -1.516 -3.147 -0.925 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -1.099 -2.957 0.084 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -2.470 -3.708 -0.855 1.00 0.00 H +HETATM 54 CA HYP A 4 -1.678 -1.809 -1.646 1.00 0.00 C +HETATM 55 HA HYP A 4 -2.301 -2.181 -2.407 1.00 0.00 H +HETATM 56 C HYP A 4 -2.509 -0.831 -0.710 1.00 0.00 C +HETATM 57 O HYP A 4 -3.217 -1.259 0.204 1.00 0.00 O +ATOM 58 N ALA A 5 -2.444 0.498 -1.043 1.00 0.00 N +ATOM 59 H ALA A 5 -1.649 0.865 -1.677 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.312 1.526 -0.470 1.00 0.00 C +ATOM 61 HA ALA A 5 -2.955 1.520 0.554 1.00 0.00 H +ATOM 62 CB ALA A 5 -3.095 2.865 -0.872 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -3.274 2.953 -1.981 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.415 3.676 -0.261 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -2.021 3.031 -0.584 1.00 0.00 H +ATOM 66 C ALA A 5 -4.897 1.081 -0.557 1.00 0.00 C +ATOM 67 O ALA A 5 -5.419 1.035 0.553 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.265 0.765 -1.692 1.00 0.00 O +TER 69 ALA A 5 +ATOM 70 N ALA B 1 -3.328 0.332 2.637 1.00 0.00 N +ATOM 71 H ALA B 1 -3.060 1.231 2.422 1.00 0.00 H +ATOM 72 H2 ALA B 1 -4.307 0.236 3.171 1.00 0.00 H +ATOM 73 H3 ALA B 1 -3.363 0.035 1.561 1.00 0.00 H +ATOM 74 CA ALA B 1 -2.291 -0.434 3.302 1.00 0.00 C +ATOM 75 HA ALA B 1 -2.050 -0.145 4.212 1.00 0.00 H +ATOM 76 CB ALA B 1 -2.804 -1.919 3.494 1.00 0.00 C +ATOM 77 HB1 ALA B 1 -3.011 -2.538 2.578 1.00 0.00 H +ATOM 78 HB2 ALA B 1 -1.951 -2.586 3.906 1.00 0.00 H +ATOM 79 HB3 ALA B 1 -3.575 -1.914 4.158 1.00 0.00 H +ATOM 80 C ALA B 1 -1.055 -0.383 2.429 1.00 0.00 C +ATOM 81 O ALA B 1 -0.752 -1.194 1.550 1.00 0.00 O +HETATM 82 N HYP B 2 -0.221 0.707 2.667 1.00 0.00 N +HETATM 83 CD HYP B 2 -0.298 1.718 3.704 1.00 0.00 C +HETATM 84 HD22 HYP B 2 0.605 1.887 4.105 1.00 0.00 H +HETATM 85 HD23 HYP B 2 -1.034 1.565 4.437 1.00 0.00 H +HETATM 86 CG HYP B 2 -0.745 3.020 2.934 1.00 0.00 C +HETATM 87 HG HYP B 2 -0.633 3.977 3.550 1.00 0.00 H +HETATM 88 OD1 HYP B 2 -2.133 2.966 2.440 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -2.583 3.467 3.326 1.00 0.00 H +HETATM 90 CB HYP B 2 0.155 2.840 1.641 1.00 0.00 C +HETATM 91 HB2 HYP B 2 1.011 3.149 1.805 1.00 0.00 H +HETATM 92 HB3 HYP B 2 -0.362 3.437 0.798 1.00 0.00 H +HETATM 93 CA HYP B 2 0.171 1.377 1.442 1.00 0.00 C +HETATM 94 HA HYP B 2 -0.613 1.144 0.740 1.00 0.00 H +HETATM 95 C HYP B 2 1.475 0.932 0.589 1.00 0.00 C +HETATM 96 O HYP B 2 1.651 1.502 -0.466 1.00 0.00 O +HETATM 97 N HYP B 3 2.328 -0.036 0.974 1.00 0.00 N +HETATM 98 CD HYP B 3 3.151 -0.687 -0.011 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.019 -0.009 -0.385 1.00 0.00 H +HETATM 100 HD23 HYP B 3 2.509 -0.869 -0.917 1.00 0.00 H +HETATM 101 CG HYP B 3 3.770 -1.902 0.656 1.00 0.00 C +HETATM 102 HG HYP B 3 4.654 -2.094 0.237 1.00 0.00 H +HETATM 103 OD1 HYP B 3 2.762 -2.974 0.451 1.00 0.00 O +HETATM 104 HD1 HYP B 3 2.585 -2.979 -0.456 1.00 0.00 H +HETATM 105 CB HYP B 3 3.857 -1.455 2.032 1.00 0.00 C +HETATM 106 HB2 HYP B 3 4.672 -0.765 2.125 1.00 0.00 H +HETATM 107 HB3 HYP B 3 3.891 -2.372 2.832 1.00 0.00 H +HETATM 108 CA HYP B 3 2.488 -0.677 2.246 1.00 0.00 C +HETATM 109 HA HYP B 3 1.686 -1.463 2.336 1.00 0.00 H +HETATM 110 C HYP B 3 2.735 0.190 3.442 1.00 0.00 C +HETATM 111 O HYP B 3 3.211 1.259 3.262 1.00 0.00 O +HETATM 112 N HYP B 4 2.354 -0.278 4.590 1.00 0.00 N +HETATM 113 CD HYP B 4 1.606 -1.505 4.941 1.00 0.00 C +HETATM 114 HD22 HYP B 4 2.278 -2.352 5.103 1.00 0.00 H +HETATM 115 HD23 HYP B 4 1.070 -1.891 4.122 1.00 0.00 H +HETATM 116 CG HYP B 4 0.757 -1.110 6.209 1.00 0.00 C +HETATM 117 HG HYP B 4 0.610 -1.993 6.795 1.00 0.00 H +HETATM 118 OD1 HYP B 4 -0.409 -0.610 5.713 1.00 0.00 O +HETATM 119 HD1 HYP B 4 -1.043 -1.188 5.274 1.00 0.00 H +HETATM 120 CB HYP B 4 1.614 -0.093 6.953 1.00 0.00 C +HETATM 121 HB2 HYP B 4 2.143 -0.466 7.793 1.00 0.00 H +HETATM 122 HB3 HYP B 4 0.930 0.634 7.502 1.00 0.00 H +HETATM 123 CA HYP B 4 2.501 0.595 5.899 1.00 0.00 C +HETATM 124 HA HYP B 4 2.199 1.495 5.574 1.00 0.00 H +HETATM 125 C HYP B 4 4.058 0.685 6.179 1.00 0.00 C +HETATM 126 O HYP B 4 4.698 -0.323 6.322 1.00 0.00 O +ATOM 127 N ALA B 5 4.497 1.946 6.517 1.00 0.00 N +ATOM 128 H ALA B 5 3.770 2.710 6.426 1.00 0.00 H +ATOM 129 CA ALA B 5 5.790 2.427 6.716 1.00 0.00 C +ATOM 130 HA ALA B 5 6.390 1.639 7.377 1.00 0.00 H +ATOM 131 CB ALA B 5 6.502 2.800 5.423 1.00 0.00 C +ATOM 132 HB1 ALA B 5 6.084 3.651 4.981 1.00 0.00 H +ATOM 133 HB2 ALA B 5 7.660 2.706 5.650 1.00 0.00 H +ATOM 134 HB3 ALA B 5 6.029 2.083 4.802 1.00 0.00 H +ATOM 135 C ALA B 5 5.548 3.688 7.584 1.00 0.00 C +ATOM 136 O ALA B 5 4.615 4.515 7.251 1.00 0.00 O +ATOM 137 OXT ALA B 5 6.204 3.748 8.633 1.00 0.00 O +TER 138 ALA B 5 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -5.444 -0.487 -3.728 1.00 0.00 N +ATOM 2 H ALA A 1 -5.047 0.079 -4.462 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.686 0.024 -2.878 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.214 -0.918 -4.235 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.390 -1.394 -3.389 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.843 -1.137 -2.562 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.881 -2.742 -2.885 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.631 -3.156 -3.595 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.042 -3.545 -2.826 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.457 -2.575 -1.964 1.00 0.00 H +ATOM 11 C ALA A 1 -3.350 -1.569 -4.513 1.00 0.00 C +ATOM 12 O ALA A 1 -3.100 -2.667 -4.910 1.00 0.00 O +HETATM 13 N HYP A 2 -2.568 -0.510 -4.989 1.00 0.00 N +HETATM 14 CD HYP A 2 -2.970 0.933 -5.036 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -2.013 1.538 -4.917 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -3.687 1.235 -4.324 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.611 1.040 -6.404 1.00 0.00 C +HETATM 18 HG HYP A 2 -3.541 2.082 -6.766 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.970 0.571 -6.205 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -5.268 0.911 -5.363 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.861 0.057 -7.248 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -2.468 0.530 -8.115 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -3.532 -0.735 -7.520 1.00 0.00 H +HETATM 24 CA HYP A 2 -1.843 -0.586 -6.279 1.00 0.00 C +HETATM 25 HA HYP A 2 -1.725 -1.596 -6.459 1.00 0.00 H +HETATM 26 C HYP A 2 -0.430 0.080 -6.389 1.00 0.00 C +HETATM 27 O HYP A 2 -0.262 0.974 -7.206 1.00 0.00 O +HETATM 28 N HYP A 3 0.606 -0.284 -5.557 1.00 0.00 N +HETATM 29 CD HYP A 3 1.949 0.194 -5.932 1.00 0.00 C +HETATM 30 HD22 HYP A 3 2.055 1.191 -5.446 1.00 0.00 H +HETATM 31 HD23 HYP A 3 2.041 0.042 -6.971 1.00 0.00 H +HETATM 32 CG HYP A 3 2.899 -0.775 -5.269 1.00 0.00 C +HETATM 33 HG HYP A 3 3.859 -0.251 -4.974 1.00 0.00 H +HETATM 34 OD1 HYP A 3 3.073 -1.837 -6.169 1.00 0.00 O +HETATM 35 HD1 HYP A 3 3.030 -2.661 -5.658 1.00 0.00 H +HETATM 36 CB HYP A 3 2.123 -1.089 -3.979 1.00 0.00 C +HETATM 37 HB2 HYP A 3 2.318 -0.232 -3.264 1.00 0.00 H +HETATM 38 HB3 HYP A 3 2.473 -1.975 -3.596 1.00 0.00 H +HETATM 39 CA HYP A 3 0.694 -1.221 -4.426 1.00 0.00 C +HETATM 40 HA HYP A 3 0.484 -2.249 -4.796 1.00 0.00 H +HETATM 41 C HYP A 3 -0.100 -0.896 -3.223 1.00 0.00 C +HETATM 42 O HYP A 3 -0.712 0.171 -3.238 1.00 0.00 O +HETATM 43 N HYP A 4 -0.335 -1.811 -2.268 1.00 0.00 N +HETATM 44 CD HYP A 4 0.296 -3.098 -2.304 1.00 0.00 C +HETATM 45 HD22 HYP A 4 1.185 -3.040 -1.709 1.00 0.00 H +HETATM 46 HD23 HYP A 4 0.455 -3.548 -3.290 1.00 0.00 H +HETATM 47 CG HYP A 4 -0.445 -4.115 -1.491 1.00 0.00 C +HETATM 48 HG HYP A 4 0.242 -4.792 -0.892 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -1.452 -4.725 -2.247 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -1.141 -4.982 -3.078 1.00 0.00 H +HETATM 51 CB HYP A 4 -1.198 -3.150 -0.532 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -0.488 -2.812 0.161 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -1.992 -3.648 -0.051 1.00 0.00 H +HETATM 54 CA HYP A 4 -1.528 -2.016 -1.454 1.00 0.00 C +HETATM 55 HA HYP A 4 -2.259 -2.393 -2.193 1.00 0.00 H +HETATM 56 C HYP A 4 -2.208 -0.896 -0.659 1.00 0.00 C +HETATM 57 O HYP A 4 -2.792 -1.148 0.405 1.00 0.00 O +ATOM 58 N ALA A 5 -2.296 0.322 -1.241 1.00 0.00 N +ATOM 59 H ALA A 5 -1.719 0.599 -2.042 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.132 1.404 -0.556 1.00 0.00 C +ATOM 61 HA ALA A 5 -2.840 1.743 0.447 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.784 2.774 -1.349 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -3.003 2.753 -2.369 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.349 3.513 -0.837 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.735 3.084 -1.268 1.00 0.00 H +ATOM 66 C ALA A 5 -4.609 1.095 -0.415 1.00 0.00 C +ATOM 67 O ALA A 5 -5.007 0.986 0.727 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.259 0.861 -1.434 1.00 0.00 O +TER 69 ALA A 5 +ATOM 70 N ALA B 1 -3.187 0.305 2.682 1.00 0.00 N +ATOM 71 H ALA B 1 -2.829 1.153 2.340 1.00 0.00 H +ATOM 72 H2 ALA B 1 -4.080 0.523 3.073 1.00 0.00 H +ATOM 73 H3 ALA B 1 -3.494 -0.313 1.930 1.00 0.00 H +ATOM 74 CA ALA B 1 -2.240 -0.462 3.588 1.00 0.00 C +ATOM 75 HA ALA B 1 -2.130 0.128 4.503 1.00 0.00 H +ATOM 76 CB ALA B 1 -2.785 -1.851 3.909 1.00 0.00 C +ATOM 77 HB1 ALA B 1 -2.805 -2.444 2.974 1.00 0.00 H +ATOM 78 HB2 ALA B 1 -2.109 -2.242 4.820 1.00 0.00 H +ATOM 79 HB3 ALA B 1 -3.860 -1.827 4.252 1.00 0.00 H +ATOM 80 C ALA B 1 -0.966 -0.453 2.810 1.00 0.00 C +ATOM 81 O ALA B 1 -0.660 -1.450 2.222 1.00 0.00 O +HETATM 82 N HYP B 2 -0.232 0.674 2.606 1.00 0.00 N +HETATM 83 CD HYP B 2 -0.320 1.895 3.416 1.00 0.00 C +HETATM 84 HD22 HYP B 2 0.736 2.096 3.741 1.00 0.00 H +HETATM 85 HD23 HYP B 2 -0.904 1.844 4.301 1.00 0.00 H +HETATM 86 CG HYP B 2 -0.689 2.954 2.466 1.00 0.00 C +HETATM 87 HG HYP B 2 -0.405 3.969 2.656 1.00 0.00 H +HETATM 88 OD1 HYP B 2 -2.080 2.912 2.279 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -2.290 3.796 1.909 1.00 0.00 H +HETATM 90 CB HYP B 2 0.171 2.528 1.232 1.00 0.00 C +HETATM 91 HB2 HYP B 2 1.075 3.026 1.227 1.00 0.00 H +HETATM 92 HB3 HYP B 2 -0.276 2.777 0.206 1.00 0.00 H +HETATM 93 CA HYP B 2 0.224 1.034 1.236 1.00 0.00 C +HETATM 94 HA HYP B 2 -0.563 0.670 0.562 1.00 0.00 H +HETATM 95 C HYP B 2 1.456 0.469 0.444 1.00 0.00 C +HETATM 96 O HYP B 2 1.545 0.973 -0.675 1.00 0.00 O +HETATM 97 N HYP B 3 2.261 -0.540 0.915 1.00 0.00 N +HETATM 98 CD HYP B 3 3.309 -1.105 0.045 1.00 0.00 C +HETATM 99 HD22 HYP B 3 3.968 -0.285 -0.170 1.00 0.00 H +HETATM 100 HD23 HYP B 3 2.809 -1.347 -0.882 1.00 0.00 H +HETATM 101 CG HYP B 3 3.993 -2.234 0.801 1.00 0.00 C +HETATM 102 HG HYP B 3 5.013 -2.447 0.618 1.00 0.00 H +HETATM 103 OD1 HYP B 3 3.150 -3.322 0.620 1.00 0.00 O +HETATM 104 HD1 HYP B 3 3.127 -3.261 -0.325 1.00 0.00 H +HETATM 105 CB HYP B 3 3.839 -1.868 2.259 1.00 0.00 C +HETATM 106 HB2 HYP B 3 4.606 -1.261 2.670 1.00 0.00 H +HETATM 107 HB3 HYP B 3 3.569 -2.714 2.899 1.00 0.00 H +HETATM 108 CA HYP B 3 2.583 -1.033 2.271 1.00 0.00 C +HETATM 109 HA HYP B 3 1.738 -1.703 2.539 1.00 0.00 H +HETATM 110 C HYP B 3 2.616 0.110 3.377 1.00 0.00 C +HETATM 111 O HYP B 3 3.099 1.181 3.030 1.00 0.00 O +HETATM 112 N HYP B 4 2.141 -0.181 4.596 1.00 0.00 N +HETATM 113 CD HYP B 4 1.475 -1.322 5.293 1.00 0.00 C +HETATM 114 HD22 HYP B 4 2.214 -1.970 5.665 1.00 0.00 H +HETATM 115 HD23 HYP B 4 0.740 -1.858 4.597 1.00 0.00 H +HETATM 116 CG HYP B 4 0.744 -0.703 6.530 1.00 0.00 C +HETATM 117 HG HYP B 4 0.356 -1.516 7.217 1.00 0.00 H +HETATM 118 OD1 HYP B 4 -0.360 -0.039 5.997 1.00 0.00 O +HETATM 119 HD1 HYP B 4 -0.282 0.900 6.291 1.00 0.00 H +HETATM 120 CB HYP B 4 1.879 0.215 6.915 1.00 0.00 C +HETATM 121 HB2 HYP B 4 2.463 -0.401 7.595 1.00 0.00 H +HETATM 122 HB3 HYP B 4 1.539 0.969 7.568 1.00 0.00 H +HETATM 123 CA HYP B 4 2.585 0.776 5.691 1.00 0.00 C +HETATM 124 HA HYP B 4 2.299 1.785 5.329 1.00 0.00 H +HETATM 125 C HYP B 4 4.102 0.763 5.884 1.00 0.00 C +HETATM 126 O HYP B 4 4.739 -0.306 5.966 1.00 0.00 O +ATOM 127 N ALA B 5 4.626 1.952 6.027 1.00 0.00 N +ATOM 128 H ALA B 5 4.146 2.808 5.901 1.00 0.00 H +ATOM 129 CA ALA B 5 5.989 2.181 6.504 1.00 0.00 C +ATOM 130 HA ALA B 5 6.344 1.377 7.217 1.00 0.00 H +ATOM 131 CB ALA B 5 6.886 2.276 5.254 1.00 0.00 C +ATOM 132 HB1 ALA B 5 6.343 2.656 4.367 1.00 0.00 H +ATOM 133 HB2 ALA B 5 7.737 2.886 5.326 1.00 0.00 H +ATOM 134 HB3 ALA B 5 7.377 1.305 5.196 1.00 0.00 H +ATOM 135 C ALA B 5 6.121 3.414 7.341 1.00 0.00 C +ATOM 136 O ALA B 5 5.482 4.454 7.018 1.00 0.00 O +ATOM 137 OXT ALA B 5 6.955 3.279 8.233 1.00 0.00 O +TER 138 ALA B 5 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -5.524 -0.331 -4.127 1.00 0.00 N +ATOM 2 H ALA A 1 -5.298 0.285 -4.896 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.660 0.404 -3.432 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.330 -0.886 -4.385 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.398 -1.199 -3.700 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.769 -0.640 -2.975 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.923 -2.465 -3.014 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.787 -2.787 -3.624 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.241 -3.354 -3.083 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.017 -2.324 -1.949 1.00 0.00 H +ATOM 11 C ALA A 1 -3.469 -1.527 -4.875 1.00 0.00 C +ATOM 12 O ALA A 1 -3.602 -2.545 -5.485 1.00 0.00 O +HETATM 13 N HYP A 2 -2.584 -0.581 -5.300 1.00 0.00 N +HETATM 14 CD HYP A 2 -2.947 0.797 -5.276 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -2.007 1.349 -5.088 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -3.668 1.092 -4.525 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.457 1.083 -6.658 1.00 0.00 C +HETATM 18 HG HYP A 2 -3.116 2.050 -7.095 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.860 0.851 -6.592 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -5.118 1.614 -6.088 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.749 -0.009 -7.536 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -2.343 0.417 -8.467 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -3.485 -0.777 -7.794 1.00 0.00 H +HETATM 24 CA HYP A 2 -1.801 -0.712 -6.525 1.00 0.00 C +HETATM 25 HA HYP A 2 -1.761 -1.749 -6.775 1.00 0.00 H +HETATM 26 C HYP A 2 -0.416 0.001 -6.527 1.00 0.00 C +HETATM 27 O HYP A 2 -0.158 0.980 -7.261 1.00 0.00 O +HETATM 28 N HYP A 3 0.605 -0.517 -5.797 1.00 0.00 N +HETATM 29 CD HYP A 3 2.005 -0.186 -6.118 1.00 0.00 C +HETATM 30 HD22 HYP A 3 2.249 0.650 -5.502 1.00 0.00 H +HETATM 31 HD23 HYP A 3 2.091 -0.071 -7.260 1.00 0.00 H +HETATM 32 CG HYP A 3 2.870 -1.361 -5.632 1.00 0.00 C +HETATM 33 HG HYP A 3 3.878 -1.038 -5.306 1.00 0.00 H +HETATM 34 OD1 HYP A 3 2.916 -2.418 -6.553 1.00 0.00 O +HETATM 35 HD1 HYP A 3 2.035 -2.682 -6.730 1.00 0.00 H +HETATM 36 CB HYP A 3 2.058 -1.792 -4.427 1.00 0.00 C +HETATM 37 HB2 HYP A 3 2.388 -1.069 -3.653 1.00 0.00 H +HETATM 38 HB3 HYP A 3 2.245 -2.794 -4.067 1.00 0.00 H +HETATM 39 CA HYP A 3 0.586 -1.568 -4.820 1.00 0.00 C +HETATM 40 HA HYP A 3 0.035 -2.338 -5.408 1.00 0.00 H +HETATM 41 C HYP A 3 -0.202 -1.251 -3.491 1.00 0.00 C +HETATM 42 O HYP A 3 -0.649 -0.150 -3.409 1.00 0.00 O +HETATM 43 N HYP A 4 -0.403 -2.172 -2.508 1.00 0.00 N +HETATM 44 CD HYP A 4 0.190 -3.489 -2.554 1.00 0.00 C +HETATM 45 HD22 HYP A 4 1.153 -3.307 -2.077 1.00 0.00 H +HETATM 46 HD23 HYP A 4 0.285 -3.972 -3.532 1.00 0.00 H +HETATM 47 CG HYP A 4 -0.597 -4.401 -1.634 1.00 0.00 C +HETATM 48 HG HYP A 4 0.011 -5.115 -1.124 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -1.613 -5.070 -2.422 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -1.214 -5.762 -2.970 1.00 0.00 H +HETATM 51 CB HYP A 4 -1.145 -3.343 -0.622 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -0.330 -2.994 0.079 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -1.985 -3.787 -0.116 1.00 0.00 H +HETATM 54 CA HYP A 4 -1.573 -2.215 -1.598 1.00 0.00 C +HETATM 55 HA HYP A 4 -2.319 -2.686 -2.209 1.00 0.00 H +HETATM 56 C HYP A 4 -2.274 -1.056 -0.884 1.00 0.00 C +HETATM 57 O HYP A 4 -2.735 -1.234 0.237 1.00 0.00 O +ATOM 58 N ALA A 5 -2.245 0.170 -1.420 1.00 0.00 N +ATOM 59 H ALA A 5 -1.534 0.439 -2.095 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.173 1.223 -0.975 1.00 0.00 C +ATOM 61 HA ALA A 5 -2.817 1.624 -0.031 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.970 2.382 -1.902 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -3.733 2.398 -2.671 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.283 3.223 -1.279 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.953 2.455 -2.203 1.00 0.00 H +ATOM 66 C ALA A 5 -4.688 0.876 -0.767 1.00 0.00 C +ATOM 67 O ALA A 5 -4.970 0.793 0.444 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.437 0.823 -1.779 1.00 0.00 O +TER 69 ALA A 5 +ATOM 70 N ALA B 1 -3.124 0.455 2.271 1.00 0.00 N +ATOM 71 H ALA B 1 -2.631 1.249 1.832 1.00 0.00 H +ATOM 72 H2 ALA B 1 -3.991 0.754 2.694 1.00 0.00 H +ATOM 73 H3 ALA B 1 -3.311 -0.212 1.576 1.00 0.00 H +ATOM 74 CA ALA B 1 -2.273 -0.244 3.219 1.00 0.00 C +ATOM 75 HA ALA B 1 -2.047 0.437 4.087 1.00 0.00 H +ATOM 76 CB ALA B 1 -2.974 -1.457 3.901 1.00 0.00 C +ATOM 77 HB1 ALA B 1 -3.268 -2.158 3.094 1.00 0.00 H +ATOM 78 HB2 ALA B 1 -2.252 -1.947 4.610 1.00 0.00 H +ATOM 79 HB3 ALA B 1 -3.745 -1.021 4.521 1.00 0.00 H +ATOM 80 C ALA B 1 -0.899 -0.539 2.563 1.00 0.00 C +ATOM 81 O ALA B 1 -0.747 -1.619 2.028 1.00 0.00 O +HETATM 82 N HYP B 2 -0.041 0.474 2.345 1.00 0.00 N +HETATM 83 CD HYP B 2 0.055 1.692 3.140 1.00 0.00 C +HETATM 84 HD22 HYP B 2 1.090 1.880 3.455 1.00 0.00 H +HETATM 85 HD23 HYP B 2 -0.579 1.696 4.067 1.00 0.00 H +HETATM 86 CG HYP B 2 -0.142 2.820 2.209 1.00 0.00 C +HETATM 87 HG HYP B 2 0.300 3.822 2.463 1.00 0.00 H +HETATM 88 OD1 HYP B 2 -1.506 2.901 1.986 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -1.919 3.371 2.744 1.00 0.00 H +HETATM 90 CB HYP B 2 0.633 2.367 0.943 1.00 0.00 C +HETATM 91 HB2 HYP B 2 1.751 2.589 1.006 1.00 0.00 H +HETATM 92 HB3 HYP B 2 0.134 2.904 0.142 1.00 0.00 H +HETATM 93 CA HYP B 2 0.321 0.801 0.895 1.00 0.00 C +HETATM 94 HA HYP B 2 -0.620 0.714 0.293 1.00 0.00 H +HETATM 95 C HYP B 2 1.354 0.023 0.073 1.00 0.00 C +HETATM 96 O HYP B 2 1.294 0.345 -1.117 1.00 0.00 O +HETATM 97 N HYP B 3 2.265 -0.845 0.522 1.00 0.00 N +HETATM 98 CD HYP B 3 3.183 -1.569 -0.456 1.00 0.00 C +HETATM 99 HD22 HYP B 3 3.848 -0.873 -0.956 1.00 0.00 H +HETATM 100 HD23 HYP B 3 2.535 -2.020 -1.232 1.00 0.00 H +HETATM 101 CG HYP B 3 3.886 -2.683 0.343 1.00 0.00 C +HETATM 102 HG HYP B 3 4.910 -2.843 0.136 1.00 0.00 H +HETATM 103 OD1 HYP B 3 3.143 -3.819 0.148 1.00 0.00 O +HETATM 104 HD1 HYP B 3 3.081 -3.943 -0.776 1.00 0.00 H +HETATM 105 CB HYP B 3 3.729 -2.257 1.805 1.00 0.00 C +HETATM 106 HB2 HYP B 3 4.610 -1.644 2.021 1.00 0.00 H +HETATM 107 HB3 HYP B 3 3.620 -3.078 2.454 1.00 0.00 H +HETATM 108 CA HYP B 3 2.481 -1.380 1.862 1.00 0.00 C +HETATM 109 HA HYP B 3 1.629 -2.053 2.126 1.00 0.00 H +HETATM 110 C HYP B 3 2.739 -0.262 2.951 1.00 0.00 C +HETATM 111 O HYP B 3 3.124 0.813 2.508 1.00 0.00 O +HETATM 112 N HYP B 4 2.518 -0.575 4.249 1.00 0.00 N +HETATM 113 CD HYP B 4 1.787 -1.751 4.678 1.00 0.00 C +HETATM 114 HD22 HYP B 4 2.471 -2.633 4.846 1.00 0.00 H +HETATM 115 HD23 HYP B 4 0.991 -2.071 3.966 1.00 0.00 H +HETATM 116 CG HYP B 4 0.999 -1.384 5.948 1.00 0.00 C +HETATM 117 HG HYP B 4 0.801 -2.214 6.614 1.00 0.00 H +HETATM 118 OD1 HYP B 4 -0.236 -0.667 5.632 1.00 0.00 O +HETATM 119 HD1 HYP B 4 0.067 0.087 5.147 1.00 0.00 H +HETATM 120 CB HYP B 4 2.042 -0.398 6.589 1.00 0.00 C +HETATM 121 HB2 HYP B 4 2.795 -0.864 7.259 1.00 0.00 H +HETATM 122 HB3 HYP B 4 1.541 0.400 7.206 1.00 0.00 H +HETATM 123 CA HYP B 4 2.687 0.304 5.404 1.00 0.00 C +HETATM 124 HA HYP B 4 2.151 1.161 5.339 1.00 0.00 H +HETATM 125 C HYP B 4 4.200 0.676 5.455 1.00 0.00 C +HETATM 126 O HYP B 4 5.127 -0.119 5.143 1.00 0.00 O +ATOM 127 N ALA B 5 4.407 1.982 5.708 1.00 0.00 N +ATOM 128 H ALA B 5 3.646 2.538 6.093 1.00 0.00 H +ATOM 129 CA ALA B 5 5.644 2.737 5.500 1.00 0.00 C +ATOM 130 HA ALA B 5 6.525 2.203 5.821 1.00 0.00 H +ATOM 131 CB ALA B 5 5.751 3.256 4.033 1.00 0.00 C +ATOM 132 HB1 ALA B 5 5.000 4.000 3.904 1.00 0.00 H +ATOM 133 HB2 ALA B 5 6.789 3.735 3.809 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.565 2.401 3.397 1.00 0.00 H +ATOM 135 C ALA B 5 5.598 3.891 6.509 1.00 0.00 C +ATOM 136 O ALA B 5 4.450 4.377 6.813 1.00 0.00 O +ATOM 137 OXT ALA B 5 6.655 4.214 7.061 1.00 0.00 O +TER 138 ALA B 5 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -5.662 -0.363 -3.736 1.00 0.00 N +ATOM 2 H ALA A 1 -5.424 0.139 -4.656 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.841 0.242 -2.997 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.504 -0.833 -3.850 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.598 -1.260 -3.377 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.895 -0.783 -2.607 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.161 -2.536 -2.739 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.823 -2.921 -3.434 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.345 -3.196 -2.493 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.705 -2.377 -1.832 1.00 0.00 H +ATOM 11 C ALA A 1 -3.671 -1.599 -4.577 1.00 0.00 C +ATOM 12 O ALA A 1 -3.732 -2.697 -5.130 1.00 0.00 O +HETATM 13 N HYP A 2 -2.754 -0.617 -5.066 1.00 0.00 N +HETATM 14 CD HYP A 2 -3.071 0.813 -5.073 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -2.170 1.470 -4.921 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -3.695 1.186 -4.308 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.768 1.123 -6.388 1.00 0.00 C +HETATM 18 HG HYP A 2 -3.519 2.196 -6.656 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -5.154 0.811 -6.193 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -5.304 0.482 -5.316 1.00 0.00 H +HETATM 21 CB HYP A 2 -3.090 0.027 -7.284 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -2.600 0.477 -8.111 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -3.928 -0.607 -7.684 1.00 0.00 H +HETATM 24 CA HYP A 2 -2.069 -0.760 -6.356 1.00 0.00 C +HETATM 25 HA HYP A 2 -2.139 -1.819 -6.688 1.00 0.00 H +HETATM 26 C HYP A 2 -0.650 -0.304 -6.553 1.00 0.00 C +HETATM 27 O HYP A 2 -0.423 0.551 -7.402 1.00 0.00 O +HETATM 28 N HYP A 3 0.431 -0.829 -5.963 1.00 0.00 N +HETATM 29 CD HYP A 3 1.814 -0.379 -6.305 1.00 0.00 C +HETATM 30 HD22 HYP A 3 2.158 0.434 -5.624 1.00 0.00 H +HETATM 31 HD23 HYP A 3 1.917 -0.142 -7.362 1.00 0.00 H +HETATM 32 CG HYP A 3 2.678 -1.561 -5.938 1.00 0.00 C +HETATM 33 HG HYP A 3 3.657 -1.213 -5.644 1.00 0.00 H +HETATM 34 OD1 HYP A 3 2.657 -2.547 -6.908 1.00 0.00 O +HETATM 35 HD1 HYP A 3 3.074 -3.342 -6.526 1.00 0.00 H +HETATM 36 CB HYP A 3 1.980 -2.108 -4.656 1.00 0.00 C +HETATM 37 HB2 HYP A 3 2.370 -1.487 -3.876 1.00 0.00 H +HETATM 38 HB3 HYP A 3 2.298 -3.178 -4.499 1.00 0.00 H +HETATM 39 CA HYP A 3 0.523 -1.778 -4.874 1.00 0.00 C +HETATM 40 HA HYP A 3 -0.032 -2.642 -5.173 1.00 0.00 H +HETATM 41 C HYP A 3 -0.140 -1.271 -3.542 1.00 0.00 C +HETATM 42 O HYP A 3 -0.465 -0.087 -3.506 1.00 0.00 O +HETATM 43 N HYP A 4 -0.321 -2.112 -2.473 1.00 0.00 N +HETATM 44 CD HYP A 4 0.302 -3.413 -2.375 1.00 0.00 C +HETATM 45 HD22 HYP A 4 1.303 -3.361 -1.852 1.00 0.00 H +HETATM 46 HD23 HYP A 4 0.430 -3.874 -3.328 1.00 0.00 H +HETATM 47 CG HYP A 4 -0.669 -4.263 -1.548 1.00 0.00 C +HETATM 48 HG HYP A 4 -0.000 -4.991 -1.000 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -1.542 -4.903 -2.464 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -1.112 -5.163 -3.248 1.00 0.00 H +HETATM 51 CB HYP A 4 -1.292 -3.250 -0.631 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -0.560 -3.110 0.198 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -2.277 -3.520 -0.215 1.00 0.00 H +HETATM 54 CA HYP A 4 -1.497 -2.076 -1.591 1.00 0.00 C +HETATM 55 HA HYP A 4 -2.344 -2.376 -2.190 1.00 0.00 H +HETATM 56 C HYP A 4 -2.052 -0.815 -0.804 1.00 0.00 C +HETATM 57 O HYP A 4 -2.664 -1.056 0.289 1.00 0.00 O +ATOM 58 N ALA A 5 -2.030 0.361 -1.376 1.00 0.00 N +ATOM 59 H ALA A 5 -1.486 0.529 -2.225 1.00 0.00 H +ATOM 60 CA ALA A 5 -2.708 1.532 -0.934 1.00 0.00 C +ATOM 61 HA ALA A 5 -2.194 1.829 -0.008 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.387 2.737 -1.789 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.973 2.755 -2.725 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -2.644 3.684 -1.249 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.403 2.663 -2.176 1.00 0.00 H +ATOM 66 C ALA A 5 -4.229 1.374 -0.695 1.00 0.00 C +ATOM 67 O ALA A 5 -4.581 1.353 0.528 1.00 0.00 O +ATOM 68 OXT ALA A 5 -4.875 1.083 -1.736 1.00 0.00 O +TER 69 ALA A 5 +ATOM 70 N ALA B 1 -2.604 0.977 2.229 1.00 0.00 N +ATOM 71 H ALA B 1 -2.071 1.834 2.069 1.00 0.00 H +ATOM 72 H2 ALA B 1 -3.528 1.243 2.472 1.00 0.00 H +ATOM 73 H3 ALA B 1 -2.757 0.485 1.347 1.00 0.00 H +ATOM 74 CA ALA B 1 -1.859 0.133 3.123 1.00 0.00 C +ATOM 75 HA ALA B 1 -1.613 0.842 3.866 1.00 0.00 H +ATOM 76 CB ALA B 1 -2.653 -1.051 3.572 1.00 0.00 C +ATOM 77 HB1 ALA B 1 -3.115 -1.574 2.735 1.00 0.00 H +ATOM 78 HB2 ALA B 1 -1.924 -1.796 3.998 1.00 0.00 H +ATOM 79 HB3 ALA B 1 -3.380 -0.848 4.367 1.00 0.00 H +ATOM 80 C ALA B 1 -0.594 -0.214 2.318 1.00 0.00 C +ATOM 81 O ALA B 1 -0.397 -1.304 1.873 1.00 0.00 O +HETATM 82 N HYP B 2 0.342 0.724 2.199 1.00 0.00 N +HETATM 83 CD HYP B 2 0.472 1.899 3.000 1.00 0.00 C +HETATM 84 HD22 HYP B 2 1.522 2.050 3.429 1.00 0.00 H +HETATM 85 HD23 HYP B 2 -0.186 1.904 3.833 1.00 0.00 H +HETATM 86 CG HYP B 2 0.249 3.095 2.073 1.00 0.00 C +HETATM 87 HG HYP B 2 0.796 4.003 2.493 1.00 0.00 H +HETATM 88 OD1 HYP B 2 -1.125 3.345 1.721 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -1.655 3.355 2.475 1.00 0.00 H +HETATM 90 CB HYP B 2 1.010 2.544 0.787 1.00 0.00 C +HETATM 91 HB2 HYP B 2 2.091 2.646 0.938 1.00 0.00 H +HETATM 92 HB3 HYP B 2 0.583 2.973 -0.112 1.00 0.00 H +HETATM 93 CA HYP B 2 0.752 1.003 0.801 1.00 0.00 C +HETATM 94 HA HYP B 2 -0.119 0.696 0.263 1.00 0.00 H +HETATM 95 C HYP B 2 1.997 0.260 0.040 1.00 0.00 C +HETATM 96 O HYP B 2 2.091 0.508 -1.156 1.00 0.00 O +HETATM 97 N HYP B 3 2.842 -0.623 0.561 1.00 0.00 N +HETATM 98 CD HYP B 3 3.855 -1.351 -0.181 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.784 -0.787 -0.227 1.00 0.00 H +HETATM 100 HD23 HYP B 3 3.612 -1.623 -1.229 1.00 0.00 H +HETATM 101 CG HYP B 3 3.934 -2.700 0.504 1.00 0.00 C +HETATM 102 HG HYP B 3 4.897 -3.045 0.201 1.00 0.00 H +HETATM 103 OD1 HYP B 3 2.851 -3.495 0.068 1.00 0.00 O +HETATM 104 HD1 HYP B 3 2.938 -3.402 -0.912 1.00 0.00 H +HETATM 105 CB HYP B 3 3.873 -2.267 1.952 1.00 0.00 C +HETATM 106 HB2 HYP B 3 4.847 -1.876 2.309 1.00 0.00 H +HETATM 107 HB3 HYP B 3 3.468 -3.078 2.526 1.00 0.00 H +HETATM 108 CA HYP B 3 2.751 -1.206 1.868 1.00 0.00 C +HETATM 109 HA HYP B 3 1.813 -1.791 2.016 1.00 0.00 H +HETATM 110 C HYP B 3 3.009 -0.265 3.000 1.00 0.00 C +HETATM 111 O HYP B 3 3.623 0.778 2.756 1.00 0.00 O +HETATM 112 N HYP B 4 2.486 -0.613 4.205 1.00 0.00 N +HETATM 113 CD HYP B 4 1.587 -1.672 4.620 1.00 0.00 C +HETATM 114 HD22 HYP B 4 2.181 -2.526 4.917 1.00 0.00 H +HETATM 115 HD23 HYP B 4 0.836 -1.985 3.875 1.00 0.00 H +HETATM 116 CG HYP B 4 0.820 -1.076 5.854 1.00 0.00 C +HETATM 117 HG HYP B 4 0.478 -1.902 6.413 1.00 0.00 H +HETATM 118 OD1 HYP B 4 -0.246 -0.324 5.517 1.00 0.00 O +HETATM 119 HD1 HYP B 4 -1.002 -0.918 5.413 1.00 0.00 H +HETATM 120 CB HYP B 4 1.902 -0.340 6.632 1.00 0.00 C +HETATM 121 HB2 HYP B 4 2.640 -1.020 7.071 1.00 0.00 H +HETATM 122 HB3 HYP B 4 1.520 0.491 7.233 1.00 0.00 H +HETATM 123 CA HYP B 4 2.571 0.309 5.380 1.00 0.00 C +HETATM 124 HA HYP B 4 2.024 1.240 5.182 1.00 0.00 H +HETATM 125 C HYP B 4 3.965 0.803 5.780 1.00 0.00 C +HETATM 126 O HYP B 4 4.896 0.058 6.115 1.00 0.00 O +ATOM 127 N ALA B 5 4.104 2.122 5.765 1.00 0.00 N +ATOM 128 H ALA B 5 3.272 2.666 5.492 1.00 0.00 H +ATOM 129 CA ALA B 5 5.199 3.009 6.156 1.00 0.00 C +ATOM 130 HA ALA B 5 5.802 2.490 6.971 1.00 0.00 H +ATOM 131 CB ALA B 5 5.977 3.201 4.853 1.00 0.00 C +ATOM 132 HB1 ALA B 5 5.371 3.800 4.169 1.00 0.00 H +ATOM 133 HB2 ALA B 5 6.842 3.906 4.970 1.00 0.00 H +ATOM 134 HB3 ALA B 5 6.199 2.275 4.344 1.00 0.00 H +ATOM 135 C ALA B 5 4.595 4.414 6.660 1.00 0.00 C +ATOM 136 O ALA B 5 3.544 4.785 6.058 1.00 0.00 O +ATOM 137 OXT ALA B 5 5.161 5.027 7.586 1.00 0.00 O +TER 138 ALA B 5 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -5.684 -0.146 -3.740 1.00 0.00 N +ATOM 2 H ALA A 1 -5.096 0.353 -4.483 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.995 0.578 -3.015 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.405 -0.562 -4.258 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.786 -1.105 -3.027 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.145 -0.441 -2.457 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.499 -2.106 -2.097 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.235 -2.727 -2.590 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.819 -2.810 -1.709 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.053 -1.526 -1.432 1.00 0.00 H +ATOM 11 C ALA A 1 -3.799 -1.847 -3.998 1.00 0.00 C +ATOM 12 O ALA A 1 -4.071 -3.018 -4.265 1.00 0.00 O +HETATM 13 N HYP A 2 -2.846 -1.179 -4.715 1.00 0.00 N +HETATM 14 CD HYP A 2 -2.912 0.245 -4.979 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -1.932 0.592 -5.102 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -3.402 0.857 -4.236 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.520 0.222 -6.378 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.957 1.067 -6.917 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.890 0.436 -6.377 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.998 1.296 -5.942 1.00 0.00 H +HETATM 21 CB HYP A 2 -3.149 -1.224 -6.978 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -2.641 -1.112 -7.984 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -3.950 -1.983 -7.115 1.00 0.00 H +HETATM 24 CA HYP A 2 -2.216 -1.763 -5.840 1.00 0.00 C +HETATM 25 HA HYP A 2 -2.282 -2.879 -5.839 1.00 0.00 H +HETATM 26 C HYP A 2 -0.724 -1.250 -6.084 1.00 0.00 C +HETATM 27 O HYP A 2 -0.527 -0.379 -6.888 1.00 0.00 O +HETATM 28 N HYP A 3 0.338 -1.776 -5.421 1.00 0.00 N +HETATM 29 CD HYP A 3 1.619 -1.368 -5.821 1.00 0.00 C +HETATM 30 HD22 HYP A 3 1.661 -0.251 -5.675 1.00 0.00 H +HETATM 31 HD23 HYP A 3 1.722 -1.542 -6.866 1.00 0.00 H +HETATM 32 CG HYP A 3 2.686 -2.135 -5.020 1.00 0.00 C +HETATM 33 HG HYP A 3 3.603 -1.583 -4.809 1.00 0.00 H +HETATM 34 OD1 HYP A 3 2.967 -3.300 -5.689 1.00 0.00 O +HETATM 35 HD1 HYP A 3 3.521 -3.861 -5.121 1.00 0.00 H +HETATM 36 CB HYP A 3 1.936 -2.339 -3.693 1.00 0.00 C +HETATM 37 HB2 HYP A 3 2.177 -1.515 -3.051 1.00 0.00 H +HETATM 38 HB3 HYP A 3 2.296 -3.205 -3.115 1.00 0.00 H +HETATM 39 CA HYP A 3 0.485 -2.352 -4.072 1.00 0.00 C +HETATM 40 HA HYP A 3 0.063 -3.373 -4.095 1.00 0.00 H +HETATM 41 C HYP A 3 -0.264 -1.596 -2.933 1.00 0.00 C +HETATM 42 O HYP A 3 -0.454 -0.372 -2.931 1.00 0.00 O +HETATM 43 N HYP A 4 -0.612 -2.228 -1.802 1.00 0.00 N +HETATM 44 CD HYP A 4 0.056 -3.448 -1.280 1.00 0.00 C +HETATM 45 HD22 HYP A 4 0.639 -3.236 -0.423 1.00 0.00 H +HETATM 46 HD23 HYP A 4 0.652 -4.025 -2.019 1.00 0.00 H +HETATM 47 CG HYP A 4 -0.920 -4.340 -0.695 1.00 0.00 C +HETATM 48 HG HYP A 4 -0.588 -5.049 0.153 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -1.690 -5.152 -1.602 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -1.193 -5.984 -1.810 1.00 0.00 H +HETATM 51 CB HYP A 4 -1.875 -3.291 -0.048 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -1.470 -3.059 0.897 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -2.894 -3.788 0.073 1.00 0.00 H +HETATM 54 CA HYP A 4 -1.890 -2.154 -1.106 1.00 0.00 C +HETATM 55 HA HYP A 4 -2.567 -2.553 -1.866 1.00 0.00 H +HETATM 56 C HYP A 4 -2.449 -0.832 -0.479 1.00 0.00 C +HETATM 57 O HYP A 4 -3.129 -0.787 0.555 1.00 0.00 O +ATOM 58 N ALA A 5 -2.153 0.333 -1.076 1.00 0.00 N +ATOM 59 H ALA A 5 -1.521 0.312 -1.875 1.00 0.00 H +ATOM 60 CA ALA A 5 -2.828 1.627 -0.811 1.00 0.00 C +ATOM 61 HA ALA A 5 -2.337 2.068 0.033 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.342 2.539 -1.964 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.944 2.233 -2.794 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -2.540 3.566 -1.632 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.308 2.438 -2.247 1.00 0.00 H +ATOM 66 C ALA A 5 -4.321 1.608 -0.536 1.00 0.00 C +ATOM 67 O ALA A 5 -4.657 2.036 0.608 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.074 1.333 -1.503 1.00 0.00 O +TER 69 ALA A 5 +ATOM 70 N ALA B 1 -2.828 1.169 2.606 1.00 0.00 N +ATOM 71 H ALA B 1 -2.484 2.057 2.214 1.00 0.00 H +ATOM 72 H2 ALA B 1 -3.581 1.404 3.265 1.00 0.00 H +ATOM 73 H3 ALA B 1 -3.195 0.670 1.761 1.00 0.00 H +ATOM 74 CA ALA B 1 -1.757 0.259 3.233 1.00 0.00 C +ATOM 75 HA ALA B 1 -1.356 0.864 4.075 1.00 0.00 H +ATOM 76 CB ALA B 1 -2.451 -1.036 3.695 1.00 0.00 C +ATOM 77 HB1 ALA B 1 -2.990 -1.482 2.840 1.00 0.00 H +ATOM 78 HB2 ALA B 1 -1.644 -1.765 3.950 1.00 0.00 H +ATOM 79 HB3 ALA B 1 -3.179 -0.846 4.537 1.00 0.00 H +ATOM 80 C ALA B 1 -0.587 0.038 2.323 1.00 0.00 C +ATOM 81 O ALA B 1 -0.481 -0.972 1.601 1.00 0.00 O +HETATM 82 N HYP B 2 0.394 1.011 2.136 1.00 0.00 N +HETATM 83 CD HYP B 2 0.623 2.203 2.905 1.00 0.00 C +HETATM 84 HD22 HYP B 2 1.639 2.257 3.267 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.049 2.260 3.835 1.00 0.00 H +HETATM 86 CG HYP B 2 0.348 3.395 2.014 1.00 0.00 C +HETATM 87 HG HYP B 2 0.659 4.328 2.507 1.00 0.00 H +HETATM 88 OD1 HYP B 2 -1.081 3.429 1.878 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -1.415 2.551 1.992 1.00 0.00 H +HETATM 90 CB HYP B 2 1.156 2.857 0.805 1.00 0.00 C +HETATM 91 HB2 HYP B 2 2.180 3.129 0.849 1.00 0.00 H +HETATM 92 HB3 HYP B 2 0.755 3.227 -0.144 1.00 0.00 H +HETATM 93 CA HYP B 2 0.871 1.321 0.775 1.00 0.00 C +HETATM 94 HA HYP B 2 0.089 1.230 0.028 1.00 0.00 H +HETATM 95 C HYP B 2 2.041 0.538 0.195 1.00 0.00 C +HETATM 96 O HYP B 2 2.315 0.835 -0.953 1.00 0.00 O +HETATM 97 N HYP B 3 2.686 -0.484 0.797 1.00 0.00 N +HETATM 98 CD HYP B 3 3.645 -1.352 0.042 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.610 -0.792 0.001 1.00 0.00 H +HETATM 100 HD23 HYP B 3 3.355 -1.621 -0.968 1.00 0.00 H +HETATM 101 CG HYP B 3 3.946 -2.601 0.778 1.00 0.00 C +HETATM 102 HG HYP B 3 4.935 -2.985 0.732 1.00 0.00 H +HETATM 103 OD1 HYP B 3 3.030 -3.631 0.510 1.00 0.00 O +HETATM 104 HD1 HYP B 3 2.858 -4.234 1.274 1.00 0.00 H +HETATM 105 CB HYP B 3 3.670 -2.186 2.162 1.00 0.00 C +HETATM 106 HB2 HYP B 3 4.640 -1.824 2.579 1.00 0.00 H +HETATM 107 HB3 HYP B 3 3.397 -3.086 2.709 1.00 0.00 H +HETATM 108 CA HYP B 3 2.607 -1.127 2.137 1.00 0.00 C +HETATM 109 HA HYP B 3 1.654 -1.661 2.248 1.00 0.00 H +HETATM 110 C HYP B 3 2.930 -0.186 3.272 1.00 0.00 C +HETATM 111 O HYP B 3 3.497 0.875 3.031 1.00 0.00 O +HETATM 112 N HYP B 4 2.449 -0.431 4.509 1.00 0.00 N +HETATM 113 CD HYP B 4 1.726 -1.597 4.938 1.00 0.00 C +HETATM 114 HD22 HYP B 4 2.397 -2.388 5.227 1.00 0.00 H +HETATM 115 HD23 HYP B 4 1.105 -1.866 4.150 1.00 0.00 H +HETATM 116 CG HYP B 4 0.859 -1.173 6.106 1.00 0.00 C +HETATM 117 HG HYP B 4 0.627 -2.081 6.741 1.00 0.00 H +HETATM 118 OD1 HYP B 4 -0.313 -0.467 5.812 1.00 0.00 O +HETATM 119 HD1 HYP B 4 -0.067 0.432 5.918 1.00 0.00 H +HETATM 120 CB HYP B 4 1.796 -0.177 6.821 1.00 0.00 C +HETATM 121 HB2 HYP B 4 2.577 -0.718 7.303 1.00 0.00 H +HETATM 122 HB3 HYP B 4 1.205 0.588 7.359 1.00 0.00 H +HETATM 123 CA HYP B 4 2.380 0.545 5.583 1.00 0.00 C +HETATM 124 HA HYP B 4 1.804 1.466 5.377 1.00 0.00 H +HETATM 125 C HYP B 4 3.776 1.091 5.909 1.00 0.00 C +HETATM 126 O HYP B 4 4.681 0.245 6.144 1.00 0.00 O +ATOM 127 N ALA B 5 3.910 2.381 5.927 1.00 0.00 N +ATOM 128 H ALA B 5 3.137 2.941 5.662 1.00 0.00 H +ATOM 129 CA ALA B 5 5.053 3.162 6.278 1.00 0.00 C +ATOM 130 HA ALA B 5 5.598 2.649 7.085 1.00 0.00 H +ATOM 131 CB ALA B 5 6.065 3.377 5.065 1.00 0.00 C +ATOM 132 HB1 ALA B 5 5.522 3.970 4.313 1.00 0.00 H +ATOM 133 HB2 ALA B 5 6.933 3.931 5.337 1.00 0.00 H +ATOM 134 HB3 ALA B 5 6.400 2.459 4.544 1.00 0.00 H +ATOM 135 C ALA B 5 4.537 4.532 6.748 1.00 0.00 C +ATOM 136 O ALA B 5 3.362 4.811 6.309 1.00 0.00 O +ATOM 137 OXT ALA B 5 5.290 5.197 7.465 1.00 0.00 O +TER 138 ALA B 5 +ENDMDL +CONECT 11 13 +CONECT 13 11 14 24 +CONECT 14 13 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 21 +CONECT 18 17 +CONECT 19 17 20 +CONECT 20 19 +CONECT 21 17 22 23 24 +CONECT 22 21 +CONECT 23 21 +CONECT 24 13 21 25 26 +CONECT 25 24 +CONECT 26 24 27 28 +CONECT 27 26 +CONECT 28 26 29 39 +CONECT 29 28 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 36 +CONECT 33 32 +CONECT 34 32 35 +CONECT 35 34 +CONECT 36 32 37 38 39 +CONECT 37 36 +CONECT 38 36 +CONECT 39 28 36 40 41 +CONECT 40 39 +CONECT 41 39 42 43 +CONECT 42 41 +CONECT 43 41 44 54 +CONECT 44 43 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 51 +CONECT 48 47 +CONECT 49 47 50 +CONECT 50 49 +CONECT 51 47 52 53 54 +CONECT 52 51 +CONECT 53 51 +CONECT 54 43 51 55 56 +CONECT 55 54 +CONECT 56 58 54 57 +CONECT 57 56 +CONECT 58 56 +CONECT 80 82 +CONECT 82 80 83 93 +CONECT 83 82 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 83 87 88 90 +CONECT 87 86 +CONECT 88 86 89 +CONECT 89 88 +CONECT 90 86 91 92 93 +CONECT 91 90 +CONECT 92 90 +CONECT 93 82 90 94 95 +CONECT 94 93 +CONECT 95 93 96 97 +CONECT 96 95 +CONECT 97 95 98 108 +CONECT 98 97 99 100 101 +CONECT 99 98 +CONECT 100 98 +CONECT 101 98 102 103 105 +CONECT 102 101 +CONECT 103 101 104 +CONECT 104 103 +CONECT 105 101 106 107 108 +CONECT 106 105 +CONECT 107 105 +CONECT 108 97 105 109 110 +CONECT 109 108 +CONECT 110 108 111 112 +CONECT 111 110 +CONECT 112 110 113 123 +CONECT 113 112 114 115 116 +CONECT 114 113 +CONECT 115 113 +CONECT 116 113 117 118 120 +CONECT 117 116 +CONECT 118 116 119 +CONECT 119 118 +CONECT 120 116 121 122 123 +CONECT 121 120 +CONECT 122 120 +CONECT 123 112 120 124 125 +CONECT 124 123 +CONECT 125 127 123 126 +CONECT 126 125 +CONECT 127 125 +END diff --git a/amber/test/cases/protein.14/test.0.leap b/amber/test/cases/protein.14/test.0.leap new file mode 100644 index 00000000..1565c7f3 --- /dev/null +++ b/amber/test/cases/protein.14/test.0.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SB +chain_1 = sequence { NALA ALA CHYP } +chain_2 = sequence { NALA ALA CHYP } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.14/test.1.leap b/amber/test/cases/protein.14/test.1.leap new file mode 100644 index 00000000..c364ae8d --- /dev/null +++ b/amber/test/cases/protein.14/test.1.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB +chain_1 = sequence { NALA ALA CHYP } +chain_2 = sequence { NALA ALA CHYP } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.14/test.2.leap b/amber/test/cases/protein.14/test.2.leap new file mode 100644 index 00000000..12c9017d --- /dev/null +++ b/amber/test/cases/protein.14/test.2.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff14SB.redq +chain_1 = sequence { NALA ALA CHYP } +chain_2 = sequence { NALA ALA CHYP } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.14/test.3.leap b/amber/test/cases/protein.14/test.3.leap new file mode 100644 index 00000000..89e4546a --- /dev/null +++ b/amber/test/cases/protein.14/test.3.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff14SBonlysc +chain_1 = sequence { NALA ALA CHYP } +chain_2 = sequence { NALA ALA CHYP } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.14/test.4.leap b/amber/test/cases/protein.14/test.4.leap new file mode 100644 index 00000000..a0aaebca --- /dev/null +++ b/amber/test/cases/protein.14/test.4.leap @@ -0,0 +1,9 @@ +source leaprc.protein.ff19SB +chain_1 = sequence { NALA ALA CHYP } +chain_2 = sequence { NALA ALA CHYP } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.14/test.json b/amber/test/cases/protein.14/test.json new file mode 100644 index 00000000..55c06c70 --- /dev/null +++ b/amber/test/cases/protein.14/test.json @@ -0,0 +1,42 @@ +[ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] + ], + [ + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.14/test.pdb b/amber/test/cases/protein.14/test.pdb new file mode 100644 index 00000000..81b0803c --- /dev/null +++ b/amber/test/cases/protein.14/test.pdb @@ -0,0 +1,436 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -5.180 -0.190 3.122 1.00 0.00 N +ATOM 2 H ALA A 1 -4.636 -0.149 2.433 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.822 0.384 3.187 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.529 -1.175 3.284 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.116 0.024 4.163 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.483 0.699 3.618 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.728 0.611 5.366 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.244 0.003 5.943 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.933 0.893 6.131 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.445 1.350 5.104 1.00 0.00 H +ATOM 11 C ALA A 1 -3.314 -1.245 4.528 1.00 0.00 C +ATOM 12 O ALA A 1 -3.327 -1.755 5.543 1.00 0.00 O +ATOM 13 N ALA A 2 -2.451 -1.648 3.508 1.00 0.00 N +ATOM 14 H ALA A 2 -2.250 -1.103 2.684 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.312 -2.470 3.539 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.991 -2.840 4.639 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.817 -3.808 2.850 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.611 -4.048 3.368 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.991 -3.377 1.927 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.871 -4.451 2.928 1.00 0.00 H +ATOM 21 C ALA A 2 -0.017 -1.936 2.810 1.00 0.00 C +ATOM 22 O ALA A 2 0.939 -2.613 2.893 1.00 0.00 O +HETATM 23 N HYP A 3 0.044 -0.667 2.287 1.00 0.00 N +HETATM 24 CD HYP A 3 1.501 -0.281 2.018 1.00 0.00 C +HETATM 25 HD22 HYP A 3 1.783 -0.504 1.123 1.00 0.00 H +HETATM 26 HD23 HYP A 3 2.160 -0.522 2.842 1.00 0.00 H +HETATM 27 CG HYP A 3 1.405 1.288 1.916 1.00 0.00 C +HETATM 28 HG HYP A 3 2.101 1.721 1.073 1.00 0.00 H +HETATM 29 OD1 HYP A 3 1.684 1.663 3.286 1.00 0.00 O +HETATM 30 HD1 HYP A 3 1.252 1.191 3.993 1.00 0.00 H +HETATM 31 CB HYP A 3 -0.001 1.589 1.336 1.00 0.00 C +HETATM 32 HB2 HYP A 3 0.240 1.354 0.385 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -0.258 2.671 1.596 1.00 0.00 H +HETATM 34 CA HYP A 3 -0.916 0.521 2.035 1.00 0.00 C +HETATM 35 HA HYP A 3 -1.121 0.930 3.074 1.00 0.00 H +HETATM 36 C HYP A 3 -2.151 0.203 1.212 1.00 0.00 C +HETATM 37 O HYP A 3 -2.166 -0.930 0.703 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.163 0.741 1.565 1.00 0.00 O +TER 39 HYP A 3 +ATOM 40 N ALA B 1 -1.228 -0.619 -1.703 1.00 0.00 N +ATOM 41 H ALA B 1 -1.340 -0.302 -0.805 1.00 0.00 H +ATOM 42 H2 ALA B 1 -2.155 -1.092 -2.065 1.00 0.00 H +ATOM 43 H3 ALA B 1 -0.975 0.213 -2.091 1.00 0.00 H +ATOM 44 CA ALA B 1 -0.172 -1.637 -1.941 1.00 0.00 C +ATOM 45 HA ALA B 1 0.771 -1.331 -1.321 1.00 0.00 H +ATOM 46 CB ALA B 1 -0.280 -2.937 -1.175 1.00 0.00 C +ATOM 47 HB1 ALA B 1 -1.185 -3.453 -1.722 1.00 0.00 H +ATOM 48 HB2 ALA B 1 0.836 -3.428 -1.405 1.00 0.00 H +ATOM 49 HB3 ALA B 1 -0.370 -2.705 -0.060 1.00 0.00 H +ATOM 50 C ALA B 1 0.384 -1.587 -3.464 1.00 0.00 C +ATOM 51 O ALA B 1 0.113 -2.424 -4.159 1.00 0.00 O +ATOM 52 N ALA B 2 1.133 -0.529 -3.734 1.00 0.00 N +ATOM 53 H ALA B 2 1.020 0.202 -3.087 1.00 0.00 H +ATOM 54 CA ALA B 2 1.787 -0.208 -4.965 1.00 0.00 C +ATOM 55 HA ALA B 2 1.701 -1.048 -5.629 1.00 0.00 H +ATOM 56 CB ALA B 2 0.843 0.746 -5.908 1.00 0.00 C +ATOM 57 HB1 ALA B 2 -0.188 0.199 -6.000 1.00 0.00 H +ATOM 58 HB2 ALA B 2 0.907 1.774 -5.522 1.00 0.00 H +ATOM 59 HB3 ALA B 2 1.512 0.809 -6.798 1.00 0.00 H +ATOM 60 C ALA B 2 2.937 0.707 -4.723 1.00 0.00 C +ATOM 61 O ALA B 2 3.870 0.611 -5.536 1.00 0.00 O +HETATM 62 N HYP B 3 3.138 1.476 -3.585 1.00 0.00 N +HETATM 63 CD HYP B 3 4.484 1.588 -3.086 1.00 0.00 C +HETATM 64 HD22 HYP B 3 5.027 2.382 -3.621 1.00 0.00 H +HETATM 65 HD23 HYP B 3 5.060 0.645 -3.005 1.00 0.00 H +HETATM 66 CG HYP B 3 4.357 2.077 -1.528 1.00 0.00 C +HETATM 67 HG HYP B 3 5.162 2.551 -1.182 1.00 0.00 H +HETATM 68 OD1 HYP B 3 4.486 0.900 -0.868 1.00 0.00 O +HETATM 69 HD1 HYP B 3 3.734 0.347 -0.786 1.00 0.00 H +HETATM 70 CB HYP B 3 2.901 2.707 -1.558 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.903 3.888 -1.892 1.00 0.00 H +HETATM 72 HB3 HYP B 3 2.779 2.752 -0.433 1.00 0.00 H +HETATM 73 CA HYP B 3 2.238 1.776 -2.377 1.00 0.00 C +HETATM 74 HA HYP B 3 2.226 0.815 -1.758 1.00 0.00 H +HETATM 75 C HYP B 3 0.850 2.325 -2.663 1.00 0.00 C +HETATM 76 O HYP B 3 0.691 3.338 -3.358 1.00 0.00 O +HETATM 77 OXT HYP B 3 -0.043 1.647 -2.187 1.00 0.00 O +TER 78 HYP B 3 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -4.862 -0.875 2.950 1.00 0.00 N +ATOM 2 H ALA A 1 -4.329 -0.558 2.271 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.666 -0.404 2.714 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.023 -1.826 2.693 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.258 -0.698 4.241 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.767 0.382 4.306 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.318 -0.688 5.371 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.578 -1.774 5.467 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.732 -0.279 6.271 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.105 0.112 5.196 1.00 0.00 H +ATOM 11 C ALA A 1 -3.138 -1.656 4.479 1.00 0.00 C +ATOM 12 O ALA A 1 -2.917 -2.066 5.644 1.00 0.00 O +ATOM 13 N ALA A 2 -2.275 -1.978 3.481 1.00 0.00 N +ATOM 14 H ALA A 2 -2.489 -1.594 2.564 1.00 0.00 H +ATOM 15 CA ALA A 2 -0.971 -2.597 3.596 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.577 -2.344 4.666 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.998 -4.138 3.564 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.778 -4.551 4.300 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.323 -4.552 2.610 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.101 -4.526 3.910 1.00 0.00 H +ATOM 21 C ALA A 2 0.002 -1.993 2.563 1.00 0.00 C +ATOM 22 O ALA A 2 0.818 -2.756 1.966 1.00 0.00 O +HETATM 23 N HYP A 3 -0.043 -0.719 2.243 1.00 0.00 N +HETATM 24 CD HYP A 3 1.158 -0.012 1.997 1.00 0.00 C +HETATM 25 HD22 HYP A 3 1.312 -0.123 0.930 1.00 0.00 H +HETATM 26 HD23 HYP A 3 2.030 -0.457 2.468 1.00 0.00 H +HETATM 27 CG HYP A 3 1.052 1.441 2.325 1.00 0.00 C +HETATM 28 HG HYP A 3 1.800 1.917 1.738 1.00 0.00 H +HETATM 29 OD1 HYP A 3 1.368 1.693 3.631 1.00 0.00 O +HETATM 30 HD1 HYP A 3 0.591 1.609 4.104 1.00 0.00 H +HETATM 31 CB HYP A 3 -0.433 1.703 1.889 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -0.444 1.770 0.821 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -0.834 2.611 2.520 1.00 0.00 H +HETATM 34 CA HYP A 3 -1.005 0.411 2.448 1.00 0.00 C +HETATM 35 HA HYP A 3 -1.043 0.556 3.573 1.00 0.00 H +HETATM 36 C HYP A 3 -2.424 0.265 1.791 1.00 0.00 C +HETATM 37 O HYP A 3 -2.747 -0.688 1.005 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.290 1.103 2.167 1.00 0.00 O +TER 39 HYP A 3 +ATOM 40 N ALA B 1 -1.423 -0.674 -1.421 1.00 0.00 N +ATOM 41 H ALA B 1 -1.749 -0.610 -0.467 1.00 0.00 H +ATOM 42 H2 ALA B 1 -2.160 -0.875 -2.082 1.00 0.00 H +ATOM 43 H3 ALA B 1 -0.902 0.114 -1.505 1.00 0.00 H +ATOM 44 CA ALA B 1 -0.514 -1.769 -1.523 1.00 0.00 C +ATOM 45 HA ALA B 1 0.331 -1.659 -0.858 1.00 0.00 H +ATOM 46 CB ALA B 1 -1.291 -2.990 -1.089 1.00 0.00 C +ATOM 47 HB1 ALA B 1 -2.266 -3.232 -1.509 1.00 0.00 H +ATOM 48 HB2 ALA B 1 -0.727 -3.958 -1.234 1.00 0.00 H +ATOM 49 HB3 ALA B 1 -1.648 -2.834 -0.109 1.00 0.00 H +ATOM 50 C ALA B 1 0.003 -1.865 -2.990 1.00 0.00 C +ATOM 51 O ALA B 1 -0.421 -2.699 -3.783 1.00 0.00 O +ATOM 52 N ALA B 2 0.771 -0.858 -3.427 1.00 0.00 N +ATOM 53 H ALA B 2 0.891 -0.036 -2.891 1.00 0.00 H +ATOM 54 CA ALA B 2 1.226 -0.546 -4.767 1.00 0.00 C +ATOM 55 HA ALA B 2 1.471 -1.528 -5.190 1.00 0.00 H +ATOM 56 CB ALA B 2 -0.021 -0.195 -5.676 1.00 0.00 C +ATOM 57 HB1 ALA B 2 -0.562 -1.123 -5.826 1.00 0.00 H +ATOM 58 HB2 ALA B 2 -0.714 0.551 -5.249 1.00 0.00 H +ATOM 59 HB3 ALA B 2 0.348 -0.139 -6.735 1.00 0.00 H +ATOM 60 C ALA B 2 2.397 0.531 -4.960 1.00 0.00 C +ATOM 61 O ALA B 2 2.912 0.486 -6.035 1.00 0.00 O +HETATM 62 N HYP B 3 2.792 1.332 -4.004 1.00 0.00 N +HETATM 63 CD HYP B 3 3.891 2.290 -4.244 1.00 0.00 C +HETATM 64 HD22 HYP B 3 3.392 3.177 -4.549 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.436 1.982 -5.128 1.00 0.00 H +HETATM 66 CG HYP B 3 4.627 2.403 -2.930 1.00 0.00 C +HETATM 67 HG HYP B 3 5.186 3.241 -2.721 1.00 0.00 H +HETATM 68 OD1 HYP B 3 5.457 1.335 -2.674 1.00 0.00 O +HETATM 69 HD1 HYP B 3 5.892 1.543 -1.793 1.00 0.00 H +HETATM 70 CB HYP B 3 3.421 2.350 -1.927 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.850 3.229 -2.131 1.00 0.00 H +HETATM 72 HB3 HYP B 3 3.742 2.208 -0.850 1.00 0.00 H +HETATM 73 CA HYP B 3 2.518 1.291 -2.591 1.00 0.00 C +HETATM 74 HA HYP B 3 2.634 0.286 -2.290 1.00 0.00 H +HETATM 75 C HYP B 3 1.119 1.648 -2.198 1.00 0.00 C +HETATM 76 O HYP B 3 0.466 2.344 -3.027 1.00 0.00 O +HETATM 77 OXT HYP B 3 0.694 1.040 -1.195 1.00 0.00 O +TER 78 HYP B 3 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -4.772 -1.254 2.696 1.00 0.00 N +ATOM 2 H ALA A 1 -4.122 -0.409 2.590 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.695 -1.088 2.634 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.215 -1.879 2.132 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.587 -1.791 4.057 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.711 -0.893 4.681 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.623 -2.889 4.461 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.510 -3.694 3.771 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.480 -3.234 5.498 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.615 -2.526 4.297 1.00 0.00 H +ATOM 11 C ALA A 1 -3.164 -2.256 4.328 1.00 0.00 C +ATOM 12 O ALA A 1 -2.815 -2.605 5.379 1.00 0.00 O +ATOM 13 N ALA A 2 -2.328 -2.270 3.306 1.00 0.00 N +ATOM 14 H ALA A 2 -2.630 -1.875 2.355 1.00 0.00 H +ATOM 15 CA ALA A 2 -0.937 -2.498 3.496 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.646 -2.049 4.480 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.768 -4.027 3.494 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.481 -4.434 4.256 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.053 -4.377 2.508 1.00 0.00 H +ATOM 20 HB3 ALA A 2 0.329 -4.280 3.772 1.00 0.00 H +ATOM 21 C ALA A 2 -0.016 -1.811 2.453 1.00 0.00 C +ATOM 22 O ALA A 2 0.731 -2.547 1.759 1.00 0.00 O +HETATM 23 N HYP A 3 0.093 -0.451 2.372 1.00 0.00 N +HETATM 24 CD HYP A 3 1.226 0.239 1.677 1.00 0.00 C +HETATM 25 HD22 HYP A 3 1.280 0.110 0.631 1.00 0.00 H +HETATM 26 HD23 HYP A 3 2.246 -0.243 1.907 1.00 0.00 H +HETATM 27 CG HYP A 3 1.203 1.695 2.065 1.00 0.00 C +HETATM 28 HG HYP A 3 1.642 2.220 1.193 1.00 0.00 H +HETATM 29 OD1 HYP A 3 1.856 2.028 3.288 1.00 0.00 O +HETATM 30 HD1 HYP A 3 1.550 1.434 4.006 1.00 0.00 H +HETATM 31 CB HYP A 3 -0.266 1.945 2.232 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -0.721 2.270 1.260 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -0.321 2.793 2.906 1.00 0.00 H +HETATM 34 CA HYP A 3 -0.789 0.630 2.828 1.00 0.00 C +HETATM 35 HA HYP A 3 -0.780 0.572 3.925 1.00 0.00 H +HETATM 36 C HYP A 3 -2.206 0.441 2.325 1.00 0.00 C +HETATM 37 O HYP A 3 -2.474 -0.290 1.313 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.144 0.781 3.035 1.00 0.00 O +TER 39 HYP A 3 +ATOM 40 N ALA B 1 -1.209 -0.442 -1.137 1.00 0.00 N +ATOM 41 H ALA B 1 -1.607 -0.301 -0.199 1.00 0.00 H +ATOM 42 H2 ALA B 1 -1.884 -0.477 -1.772 1.00 0.00 H +ATOM 43 H3 ALA B 1 -0.515 0.270 -1.438 1.00 0.00 H +ATOM 44 CA ALA B 1 -0.414 -1.700 -1.197 1.00 0.00 C +ATOM 45 HA ALA B 1 0.314 -1.684 -0.420 1.00 0.00 H +ATOM 46 CB ALA B 1 -1.315 -2.913 -0.871 1.00 0.00 C +ATOM 47 HB1 ALA B 1 -2.091 -2.935 -1.587 1.00 0.00 H +ATOM 48 HB2 ALA B 1 -0.726 -3.825 -0.911 1.00 0.00 H +ATOM 49 HB3 ALA B 1 -1.601 -2.824 0.215 1.00 0.00 H +ATOM 50 C ALA B 1 0.222 -1.954 -2.618 1.00 0.00 C +ATOM 51 O ALA B 1 -0.199 -2.860 -3.320 1.00 0.00 O +ATOM 52 N ALA B 2 1.188 -1.096 -3.023 1.00 0.00 N +ATOM 53 H ALA B 2 1.555 -0.353 -2.413 1.00 0.00 H +ATOM 54 CA ALA B 2 1.756 -1.028 -4.429 1.00 0.00 C +ATOM 55 HA ALA B 2 2.085 -2.103 -4.759 1.00 0.00 H +ATOM 56 CB ALA B 2 0.689 -0.584 -5.401 1.00 0.00 C +ATOM 57 HB1 ALA B 2 -0.221 -1.118 -5.206 1.00 0.00 H +ATOM 58 HB2 ALA B 2 0.441 0.436 -5.153 1.00 0.00 H +ATOM 59 HB3 ALA B 2 0.901 -0.702 -6.465 1.00 0.00 H +ATOM 60 C ALA B 2 2.955 -0.061 -4.800 1.00 0.00 C +ATOM 61 O ALA B 2 3.585 -0.349 -5.894 1.00 0.00 O +HETATM 62 N HYP B 3 3.313 0.943 -4.041 1.00 0.00 N +HETATM 63 CD HYP B 3 4.551 1.748 -4.259 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.403 2.554 -5.005 1.00 0.00 H +HETATM 65 HD23 HYP B 3 5.303 1.145 -4.671 1.00 0.00 H +HETATM 66 CG HYP B 3 4.954 2.254 -2.901 1.00 0.00 C +HETATM 67 HG HYP B 3 5.475 3.185 -3.005 1.00 0.00 H +HETATM 68 OD1 HYP B 3 5.815 1.414 -2.172 1.00 0.00 O +HETATM 69 HD1 HYP B 3 6.442 0.996 -2.755 1.00 0.00 H +HETATM 70 CB HYP B 3 3.598 2.471 -2.222 1.00 0.00 C +HETATM 71 HB2 HYP B 3 3.315 3.452 -2.640 1.00 0.00 H +HETATM 72 HB3 HYP B 3 3.708 2.469 -1.102 1.00 0.00 H +HETATM 73 CA HYP B 3 2.757 1.341 -2.685 1.00 0.00 C +HETATM 74 HA HYP B 3 2.903 0.530 -2.003 1.00 0.00 H +HETATM 75 C HYP B 3 1.233 1.847 -2.606 1.00 0.00 C +HETATM 76 O HYP B 3 0.625 2.471 -3.515 1.00 0.00 O +HETATM 77 OXT HYP B 3 0.637 1.448 -1.553 1.00 0.00 O +TER 78 HYP B 3 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -4.740 -0.539 2.983 1.00 0.00 N +ATOM 2 H ALA A 1 -4.534 -0.118 3.911 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.675 -0.234 2.654 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.968 -0.238 2.367 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.691 -1.974 3.094 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.558 -2.408 3.685 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.817 -2.593 1.672 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.175 -2.090 0.973 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.666 -3.645 1.667 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.894 -2.578 1.434 1.00 0.00 H +ATOM 11 C ALA A 1 -3.406 -2.325 3.872 1.00 0.00 C +ATOM 12 O ALA A 1 -3.570 -2.370 5.152 1.00 0.00 O +ATOM 13 N ALA A 2 -2.228 -2.678 3.307 1.00 0.00 N +ATOM 14 H ALA A 2 -2.273 -2.973 2.317 1.00 0.00 H +ATOM 15 CA ALA A 2 -0.838 -2.411 3.865 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.840 -1.552 4.537 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.370 -3.581 4.822 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.161 -3.887 5.595 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.112 -4.456 4.202 1.00 0.00 H +ATOM 20 HB3 ALA A 2 0.556 -3.316 5.317 1.00 0.00 H +ATOM 21 C ALA A 2 0.241 -2.059 2.856 1.00 0.00 C +ATOM 22 O ALA A 2 0.817 -3.004 2.330 1.00 0.00 O +HETATM 23 N HYP A 3 0.450 -0.831 2.407 1.00 0.00 N +HETATM 24 CD HYP A 3 1.730 -0.361 1.852 1.00 0.00 C +HETATM 25 HD22 HYP A 3 1.649 -0.244 0.773 1.00 0.00 H +HETATM 26 HD23 HYP A 3 2.482 -1.026 2.250 1.00 0.00 H +HETATM 27 CG HYP A 3 1.887 1.038 2.512 1.00 0.00 C +HETATM 28 HG HYP A 3 2.495 1.706 1.956 1.00 0.00 H +HETATM 29 OD1 HYP A 3 2.241 1.025 3.907 1.00 0.00 O +HETATM 30 HD1 HYP A 3 1.985 0.161 4.311 1.00 0.00 H +HETATM 31 CB HYP A 3 0.454 1.608 2.533 1.00 0.00 C +HETATM 32 HB2 HYP A 3 0.203 2.062 1.594 1.00 0.00 H +HETATM 33 HB3 HYP A 3 0.348 2.349 3.343 1.00 0.00 H +HETATM 34 CA HYP A 3 -0.361 0.318 2.879 1.00 0.00 C +HETATM 35 HA HYP A 3 -0.419 0.284 3.984 1.00 0.00 H +HETATM 36 C HYP A 3 -1.814 0.300 2.387 1.00 0.00 C +HETATM 37 O HYP A 3 -2.306 -0.450 1.502 1.00 0.00 O +HETATM 38 OXT HYP A 3 -2.621 0.961 3.059 1.00 0.00 O +TER 39 HYP A 3 +ATOM 40 N ALA B 1 -1.315 -0.511 -0.913 1.00 0.00 N +ATOM 41 H ALA B 1 -1.588 -0.240 0.031 1.00 0.00 H +ATOM 42 H2 ALA B 1 -2.193 -0.779 -1.261 1.00 0.00 H +ATOM 43 H3 ALA B 1 -0.878 0.334 -1.244 1.00 0.00 H +ATOM 44 CA ALA B 1 -0.382 -1.627 -1.070 1.00 0.00 C +ATOM 45 HA ALA B 1 0.445 -1.459 -0.462 1.00 0.00 H +ATOM 46 CB ALA B 1 -1.055 -2.961 -0.499 1.00 0.00 C +ATOM 47 HB1 ALA B 1 -1.938 -3.337 -1.120 1.00 0.00 H +ATOM 48 HB2 ALA B 1 -0.251 -3.588 -0.281 1.00 0.00 H +ATOM 49 HB3 ALA B 1 -1.425 -2.697 0.455 1.00 0.00 H +ATOM 50 C ALA B 1 0.222 -1.707 -2.505 1.00 0.00 C +ATOM 51 O ALA B 1 0.047 -2.754 -3.135 1.00 0.00 O +ATOM 52 N ALA B 2 0.813 -0.606 -2.966 1.00 0.00 N +ATOM 53 H ALA B 2 0.913 0.157 -2.347 1.00 0.00 H +ATOM 54 CA ALA B 2 1.383 -0.504 -4.342 1.00 0.00 C +ATOM 55 HA ALA B 2 1.801 -1.461 -4.666 1.00 0.00 H +ATOM 56 CB ALA B 2 0.238 -0.083 -5.227 1.00 0.00 C +ATOM 57 HB1 ALA B 2 -0.607 -0.711 -5.190 1.00 0.00 H +ATOM 58 HB2 ALA B 2 -0.040 0.913 -5.061 1.00 0.00 H +ATOM 59 HB3 ALA B 2 0.568 -0.177 -6.288 1.00 0.00 H +ATOM 60 C ALA B 2 2.571 0.529 -4.390 1.00 0.00 C +ATOM 61 O ALA B 2 3.203 0.579 -5.478 1.00 0.00 O +HETATM 62 N HYP B 3 2.878 1.413 -3.438 1.00 0.00 N +HETATM 63 CD HYP B 3 4.025 2.229 -3.548 1.00 0.00 C +HETATM 64 HD22 HYP B 3 3.703 3.170 -4.010 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.795 1.595 -4.031 1.00 0.00 H +HETATM 66 CG HYP B 3 4.630 2.406 -2.169 1.00 0.00 C +HETATM 67 HG HYP B 3 5.036 3.427 -1.992 1.00 0.00 H +HETATM 68 OD1 HYP B 3 5.544 1.410 -1.849 1.00 0.00 O +HETATM 69 HD1 HYP B 3 6.229 1.551 -2.493 1.00 0.00 H +HETATM 70 CB HYP B 3 3.455 2.361 -1.241 1.00 0.00 C +HETATM 71 HB2 HYP B 3 3.064 3.328 -1.112 1.00 0.00 H +HETATM 72 HB3 HYP B 3 3.742 1.889 -0.312 1.00 0.00 H +HETATM 73 CA HYP B 3 2.519 1.426 -2.030 1.00 0.00 C +HETATM 74 HA HYP B 3 2.772 0.438 -1.527 1.00 0.00 H +HETATM 75 C HYP B 3 1.076 1.899 -1.751 1.00 0.00 C +HETATM 76 O HYP B 3 0.507 2.554 -2.664 1.00 0.00 O +HETATM 77 OXT HYP B 3 0.492 1.358 -0.760 1.00 0.00 O +TER 78 HYP B 3 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -4.939 -0.304 2.752 1.00 0.00 N +ATOM 2 H ALA A 1 -4.701 0.116 3.661 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.885 -0.047 2.445 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.229 -0.004 2.080 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.930 -1.785 3.008 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.873 -2.113 3.532 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.922 -2.561 1.654 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.180 -2.110 1.053 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.716 -3.583 1.931 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.914 -2.540 1.190 1.00 0.00 H +ATOM 11 C ALA A 1 -3.699 -2.145 3.928 1.00 0.00 C +ATOM 12 O ALA A 1 -3.845 -2.137 5.147 1.00 0.00 O +ATOM 13 N ALA A 2 -2.551 -2.561 3.362 1.00 0.00 N +ATOM 14 H ALA A 2 -2.562 -2.701 2.396 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.284 -2.538 4.089 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.342 -1.824 4.917 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.982 -3.922 4.698 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.739 -4.485 5.207 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.824 -4.552 3.804 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.062 -3.946 5.186 1.00 0.00 H +ATOM 21 C ALA A 2 -0.151 -2.146 3.129 1.00 0.00 C +ATOM 22 O ALA A 2 0.186 -2.936 2.276 1.00 0.00 O +HETATM 23 N HYP A 3 0.292 -0.874 3.173 1.00 0.00 N +HETATM 24 CD HYP A 3 1.606 -0.468 2.885 1.00 0.00 C +HETATM 25 HD22 HYP A 3 1.672 -0.177 1.793 1.00 0.00 H +HETATM 26 HD23 HYP A 3 2.280 -1.314 3.090 1.00 0.00 H +HETATM 27 CG HYP A 3 1.882 0.808 3.632 1.00 0.00 C +HETATM 28 HG HYP A 3 2.672 1.432 3.147 1.00 0.00 H +HETATM 29 OD1 HYP A 3 2.237 0.501 4.996 1.00 0.00 O +HETATM 30 HD1 HYP A 3 1.488 0.252 5.494 1.00 0.00 H +HETATM 31 CB HYP A 3 0.458 1.434 3.469 1.00 0.00 C +HETATM 32 HB2 HYP A 3 0.323 1.865 2.550 1.00 0.00 H +HETATM 33 HB3 HYP A 3 0.314 2.213 4.240 1.00 0.00 H +HETATM 34 CA HYP A 3 -0.458 0.203 3.728 1.00 0.00 C +HETATM 35 HA HYP A 3 -0.456 0.064 4.744 1.00 0.00 H +HETATM 36 C HYP A 3 -1.894 0.398 3.080 1.00 0.00 C +HETATM 37 O HYP A 3 -2.254 -0.112 1.995 1.00 0.00 O +HETATM 38 OXT HYP A 3 -2.767 0.937 3.785 1.00 0.00 O +TER 39 HYP A 3 +ATOM 40 N ALA B 1 -0.656 -0.069 -0.243 1.00 0.00 N +ATOM 41 H ALA B 1 -1.114 -0.113 0.702 1.00 0.00 H +ATOM 42 H2 ALA B 1 -1.203 0.447 -0.898 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.202 0.430 -0.160 1.00 0.00 H +ATOM 44 CA ALA B 1 -0.419 -1.464 -0.605 1.00 0.00 C +ATOM 45 HA ALA B 1 0.458 -1.828 -0.038 1.00 0.00 H +ATOM 46 CB ALA B 1 -1.612 -2.280 -0.350 1.00 0.00 C +ATOM 47 HB1 ALA B 1 -2.478 -1.848 -0.844 1.00 0.00 H +ATOM 48 HB2 ALA B 1 -1.491 -3.379 -0.544 1.00 0.00 H +ATOM 49 HB3 ALA B 1 -1.869 -2.222 0.679 1.00 0.00 H +ATOM 50 C ALA B 1 -0.054 -1.600 -2.138 1.00 0.00 C +ATOM 51 O ALA B 1 -0.616 -2.443 -2.845 1.00 0.00 O +ATOM 52 N ALA B 2 0.851 -0.705 -2.604 1.00 0.00 N +ATOM 53 H ALA B 2 1.356 -0.144 -1.969 1.00 0.00 H +ATOM 54 CA ALA B 2 1.014 -0.258 -4.013 1.00 0.00 C +ATOM 55 HA ALA B 2 1.094 -1.085 -4.684 1.00 0.00 H +ATOM 56 CB ALA B 2 -0.302 0.309 -4.492 1.00 0.00 C +ATOM 57 HB1 ALA B 2 -0.976 -0.526 -4.740 1.00 0.00 H +ATOM 58 HB2 ALA B 2 -0.805 0.788 -3.658 1.00 0.00 H +ATOM 59 HB3 ALA B 2 -0.222 0.926 -5.404 1.00 0.00 H +ATOM 60 C ALA B 2 2.149 0.784 -4.365 1.00 0.00 C +ATOM 61 O ALA B 2 2.301 1.088 -5.522 1.00 0.00 O +HETATM 62 N HYP B 3 2.871 1.453 -3.430 1.00 0.00 N +HETATM 63 CD HYP B 3 3.816 2.495 -3.941 1.00 0.00 C +HETATM 64 HD22 HYP B 3 3.395 3.489 -4.029 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.381 2.193 -4.840 1.00 0.00 H +HETATM 66 CG HYP B 3 4.808 2.707 -2.779 1.00 0.00 C +HETATM 67 HG HYP B 3 5.164 3.749 -2.707 1.00 0.00 H +HETATM 68 OD1 HYP B 3 5.984 1.819 -2.893 1.00 0.00 O +HETATM 69 HD1 HYP B 3 6.475 2.219 -3.663 1.00 0.00 H +HETATM 70 CB HYP B 3 4.107 2.391 -1.507 1.00 0.00 C +HETATM 71 HB2 HYP B 3 3.646 3.334 -1.073 1.00 0.00 H +HETATM 72 HB3 HYP B 3 4.572 1.882 -0.604 1.00 0.00 H +HETATM 73 CA HYP B 3 3.026 1.385 -1.920 1.00 0.00 C +HETATM 74 HA HYP B 3 3.316 0.360 -1.707 1.00 0.00 H +HETATM 75 C HYP B 3 1.757 1.692 -1.147 1.00 0.00 C +HETATM 76 O HYP B 3 0.705 2.024 -1.738 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.776 1.148 -0.054 1.00 0.00 O +TER 78 HYP B 3 +ENDMDL +CONECT 21 23 +CONECT 23 21 24 34 +CONECT 24 23 25 26 27 +CONECT 25 24 +CONECT 26 24 +CONECT 27 24 28 29 31 +CONECT 28 27 +CONECT 29 27 30 +CONECT 30 29 +CONECT 31 27 32 33 34 +CONECT 32 31 +CONECT 33 31 +CONECT 34 23 31 35 36 +CONECT 35 34 +CONECT 36 34 37 38 +CONECT 37 36 +CONECT 38 36 +CONECT 60 62 +CONECT 62 60 63 73 +CONECT 63 62 64 65 66 +CONECT 64 63 +CONECT 65 63 +CONECT 66 63 67 68 70 +CONECT 67 66 +CONECT 68 66 69 +CONECT 69 68 +CONECT 70 66 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 62 70 74 75 +CONECT 74 73 +CONECT 75 73 76 77 +CONECT 76 75 +CONECT 77 75 +END diff --git a/amber/test/cases/protein.15/test.0.leap b/amber/test/cases/protein.15/test.0.leap new file mode 100644 index 00000000..bb857c0f --- /dev/null +++ b/amber/test/cases/protein.15/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +source leaprc.phosaa14SB +chain_1 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +chain_2 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.15/test.1.leap b/amber/test/cases/protein.15/test.1.leap new file mode 100644 index 00000000..5c25f930 --- /dev/null +++ b/amber/test/cases/protein.15/test.1.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +chain_2 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.15/test.2.leap b/amber/test/cases/protein.15/test.2.leap new file mode 100644 index 00000000..39ac4af1 --- /dev/null +++ b/amber/test/cases/protein.15/test.2.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff99SB +source leaprc.phosaa10 +chain_1 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +chain_2 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.15/test.3.leap b/amber/test/cases/protein.15/test.3.leap new file mode 100644 index 00000000..1248ac3e --- /dev/null +++ b/amber/test/cases/protein.15/test.3.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +source leaprc.phosaa19SB +chain_1 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +chain_2 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.15/test.4.leap b/amber/test/cases/protein.15/test.4.leap new file mode 100644 index 00000000..6b0c478c --- /dev/null +++ b/amber/test/cases/protein.15/test.4.leap @@ -0,0 +1,10 @@ +source leaprc.protein.fb15 +source leaprc.phosfb18 +chain_1 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +chain_2 = sequence { NALA ALA PTR S1P SEP T1P TPO Y1P ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.15/test.json b/amber/test/cases/protein.15/test.json new file mode 100644 index 00000000..1e22915a --- /dev/null +++ b/amber/test/cases/protein.15/test.json @@ -0,0 +1,50 @@ +[ + [ + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SB", + "leaprc.phosaa10" + ], + [ + "ff99SB.xml", + "phosaa10.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] + ], + [ + [ + "leaprc.protein.fb15", + "leaprc.phosfb18" + ], + [ + "protein.fb15.xml", + "phosfb18.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.15/test.pdb b/amber/test/cases/protein.15/test.pdb new file mode 100644 index 00000000..ab7def29 --- /dev/null +++ b/amber/test/cases/protein.15/test.pdb @@ -0,0 +1,1812 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -3.596 -7.555 4.909 1.00 0.00 N +ATOM 2 H ALA A 1 -3.517 -7.366 5.878 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.189 -8.413 4.530 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.926 -6.657 4.353 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.213 -7.799 4.336 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.620 -6.903 4.596 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.427 -8.919 5.126 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.031 -9.644 5.548 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -0.762 -9.399 4.413 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -0.839 -8.403 5.926 1.00 0.00 H +ATOM 11 C ALA A 1 -2.379 -7.902 2.839 1.00 0.00 C +ATOM 12 O ALA A 1 -2.270 -9.007 2.303 1.00 0.00 O +ATOM 13 N ALA A 2 -2.632 -6.822 2.139 1.00 0.00 N +ATOM 14 H ALA A 2 -2.593 -5.889 2.631 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.390 -6.567 0.663 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.916 -5.691 0.466 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.989 -6.088 0.379 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.455 -7.077 0.424 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.819 -5.678 -0.634 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.761 -5.427 1.229 1.00 0.00 H +ATOM 21 C ALA A 2 -3.012 -7.529 -0.541 1.00 0.00 C +ATOM 22 O ALA A 2 -2.889 -7.182 -1.700 1.00 0.00 O +HETATM 23 N PTR A 3 -3.656 -8.682 -0.242 1.00 0.00 N +HETATM 24 H PTR A 3 -3.378 -9.093 0.695 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.423 -9.475 -1.193 1.00 0.00 C +HETATM 26 HA PTR A 3 -4.103 -9.419 -2.197 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.509 -10.989 -0.857 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -4.823 -11.217 0.109 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -5.224 -11.545 -1.382 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.246 -11.786 -0.882 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -2.636 -11.972 -2.156 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -2.654 -11.134 -2.846 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -1.692 -13.012 -2.436 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -1.059 -13.003 -3.304 1.00 0.00 H +HETATM 35 CZ PTR A 3 -1.527 -14.095 -1.609 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -2.075 -13.998 -0.305 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -1.876 -14.742 0.529 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.885 -12.826 -0.015 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -3.317 -12.721 0.910 1.00 0.00 H +HETATM 40 OH PTR A 3 -0.533 -14.948 -1.664 1.00 0.00 O +HETATM 41 P PTR A 3 -0.652 -16.387 -2.354 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.922 -16.265 -3.142 1.00 0.00 O +HETATM 43 O2P PTR A 3 0.500 -16.544 -3.241 1.00 0.00 O +HETATM 44 O3P PTR A 3 -0.559 -17.283 -1.199 1.00 0.00 O +HETATM 45 C PTR A 3 -5.828 -8.814 -1.271 1.00 0.00 C +HETATM 46 O PTR A 3 -6.221 -8.387 -2.405 1.00 0.00 O +HETATM 47 N S1P A 4 -6.597 -8.646 -0.175 1.00 0.00 N +HETATM 48 H S1P A 4 -6.298 -9.023 0.571 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.968 -8.056 -0.152 1.00 0.00 C +HETATM 50 HA S1P A 4 -8.169 -7.241 -0.852 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.990 -9.150 -0.481 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.357 -10.056 -0.438 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.667 -9.137 0.363 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.526 -9.097 -1.805 1.00 0.00 O +HETATM 55 P S1P A 4 -10.816 -9.996 -2.298 1.00 0.00 P +HETATM 56 O1P S1P A 4 -10.438 -11.555 -2.149 1.00 0.00 O +HETATM 57 O2P S1P A 4 -11.962 -9.844 -1.363 1.00 0.00 O +HETATM 58 O3P S1P A 4 -11.134 -9.612 -3.658 1.00 0.00 O +HETATM 59 H1P S1P A 4 -10.173 -11.895 -1.305 1.00 0.00 H +HETATM 60 C S1P A 4 -8.209 -7.354 1.237 1.00 0.00 C +HETATM 61 O S1P A 4 -9.351 -7.226 1.650 1.00 0.00 O +HETATM 62 N SEP A 5 -7.227 -6.962 2.037 1.00 0.00 N +HETATM 63 H SEP A 5 -6.297 -6.978 1.573 1.00 0.00 H +HETATM 64 CA SEP A 5 -7.284 -6.277 3.337 1.00 0.00 C +HETATM 65 HA SEP A 5 -8.204 -5.594 3.240 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.512 -7.339 4.427 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -7.945 -6.802 5.331 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.350 -7.937 4.111 1.00 0.00 H +HETATM 69 OG SEP A 5 -6.480 -8.190 4.563 1.00 0.00 O +HETATM 70 P SEP A 5 -6.360 -9.310 5.708 1.00 0.00 P +HETATM 71 O1P SEP A 5 -5.006 -9.843 5.412 1.00 0.00 O +HETATM 72 O2P SEP A 5 -6.527 -8.637 7.008 1.00 0.00 O +HETATM 73 O3P SEP A 5 -7.526 -10.187 5.422 1.00 0.00 O +HETATM 74 C SEP A 5 -6.134 -5.330 3.714 1.00 0.00 C +HETATM 75 O SEP A 5 -5.058 -5.580 3.397 1.00 0.00 O +HETATM 76 N T1P A 6 -6.445 -4.215 4.381 1.00 0.00 N +HETATM 77 H T1P A 6 -7.444 -4.041 4.617 1.00 0.00 H +HETATM 78 CA T1P A 6 -5.513 -3.457 5.295 1.00 0.00 C +HETATM 79 HA T1P A 6 -5.171 -4.146 6.043 1.00 0.00 H +HETATM 80 CB T1P A 6 -4.260 -2.862 4.646 1.00 0.00 C +HETATM 81 HB T1P A 6 -3.998 -3.608 3.951 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -4.229 -1.386 4.035 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -3.201 -1.446 3.642 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.187 -0.629 4.838 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -4.900 -1.275 3.119 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -3.164 -2.973 5.525 1.00 0.00 O +HETATM 87 P T1P A 6 -2.143 -4.196 5.534 1.00 0.00 P +HETATM 88 O1P T1P A 6 -0.754 -3.631 5.982 1.00 0.00 O +HETATM 89 O2P T1P A 6 -2.023 -4.700 4.108 1.00 0.00 O +HETATM 90 O3P T1P A 6 -2.564 -5.220 6.489 1.00 0.00 O +HETATM 91 H1P T1P A 6 -0.117 -3.593 5.283 1.00 0.00 H +HETATM 92 C T1P A 6 -6.248 -2.431 6.189 1.00 0.00 C +HETATM 93 O T1P A 6 -6.362 -2.645 7.434 1.00 0.00 O +HETATM 94 N TPO A 7 -6.876 -1.350 5.685 1.00 0.00 N +HETATM 95 H TPO A 7 -6.597 -1.230 4.739 1.00 0.00 H +HETATM 96 CA TPO A 7 -7.446 -0.139 6.271 1.00 0.00 C +HETATM 97 HA TPO A 7 -7.808 0.435 5.255 1.00 0.00 H +HETATM 98 CB TPO A 7 -8.780 -0.258 7.171 1.00 0.00 C +HETATM 99 HB TPO A 7 -9.287 -1.291 6.972 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -8.375 -0.180 8.604 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -9.187 -0.605 9.278 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -8.066 0.859 8.838 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -7.544 -0.672 8.707 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -9.553 0.872 6.709 1.00 0.00 O +HETATM 105 P TPO A 7 -11.102 0.953 7.118 1.00 0.00 P +HETATM 106 O1P TPO A 7 -11.477 -0.299 7.799 1.00 0.00 O +HETATM 107 O2P TPO A 7 -11.075 2.178 7.943 1.00 0.00 O +HETATM 108 O3P TPO A 7 -11.785 1.106 5.809 1.00 0.00 O +HETATM 109 C TPO A 7 -6.399 0.859 6.772 1.00 0.00 C +HETATM 110 O TPO A 7 -5.380 0.558 7.348 1.00 0.00 O +HETATM 111 N Y1P A 8 -6.742 2.100 6.399 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.705 2.153 6.204 1.00 0.00 H +HETATM 113 CA Y1P A 8 -6.030 3.370 6.650 1.00 0.00 C +HETATM 114 HA Y1P A 8 -6.379 3.975 5.788 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.648 4.019 7.865 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.676 4.035 7.640 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.518 3.365 8.680 1.00 0.00 H +HETATM 118 CG Y1P A 8 -6.135 5.448 8.227 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -5.930 5.788 9.569 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -5.190 5.263 10.167 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -6.589 7.004 9.959 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -6.575 7.186 11.013 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.280 7.860 9.067 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -7.011 7.660 7.684 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -7.292 8.493 7.007 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.283 6.465 7.299 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.979 6.293 6.264 1.00 0.00 H +HETATM 128 OG Y1P A 8 -7.803 9.024 9.405 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.312 10.041 10.618 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.305 11.353 10.741 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -6.023 10.611 10.243 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.486 9.423 11.947 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -8.224 11.718 9.943 1.00 0.00 H +HETATM 134 C Y1P A 8 -4.456 3.362 6.537 1.00 0.00 C +HETATM 135 O Y1P A 8 -3.912 3.439 5.481 1.00 0.00 O +ATOM 136 N ALA A 9 -3.813 3.245 7.704 1.00 0.00 N +ATOM 137 H ALA A 9 -4.364 2.971 8.488 1.00 0.00 H +ATOM 138 CA ALA A 9 -2.324 3.305 7.856 1.00 0.00 C +ATOM 139 HA ALA A 9 -1.818 2.760 7.000 1.00 0.00 H +ATOM 140 CB ALA A 9 -2.004 4.868 7.744 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -2.410 5.352 8.588 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -0.839 4.957 7.766 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -2.452 5.378 6.932 1.00 0.00 H +ATOM 144 C ALA A 9 -1.869 2.727 9.196 1.00 0.00 C +ATOM 145 O ALA A 9 -2.693 2.169 9.930 1.00 0.00 O +ATOM 146 N ALA A 10 -0.592 2.823 9.601 1.00 0.00 N +ATOM 147 H ALA A 10 -0.005 3.130 8.879 1.00 0.00 H +ATOM 148 CA ALA A 10 0.124 2.077 10.699 1.00 0.00 C +ATOM 149 HA ALA A 10 -0.676 1.652 11.243 1.00 0.00 H +ATOM 150 CB ALA A 10 0.975 0.962 10.030 1.00 0.00 C +ATOM 151 HB1 ALA A 10 1.734 1.611 9.418 1.00 0.00 H +ATOM 152 HB2 ALA A 10 1.520 0.391 10.737 1.00 0.00 H +ATOM 153 HB3 ALA A 10 0.397 0.280 9.367 1.00 0.00 H +ATOM 154 C ALA A 10 0.773 2.973 11.838 1.00 0.00 C +ATOM 155 O ALA A 10 1.626 3.769 11.414 1.00 0.00 O +ATOM 156 OXT ALA A 10 0.516 2.783 13.018 1.00 0.00 O +TER 157 ALA A 10 +ATOM 158 N ALA B 1 4.139 2.988 -2.363 1.00 0.00 N +ATOM 159 H ALA B 1 4.941 3.627 -2.338 1.00 0.00 H +ATOM 160 H2 ALA B 1 3.434 3.163 -3.020 1.00 0.00 H +ATOM 161 H3 ALA B 1 4.645 2.198 -2.663 1.00 0.00 H +ATOM 162 CA ALA B 1 3.588 2.630 -1.077 1.00 0.00 C +ATOM 163 HA ALA B 1 3.087 3.481 -0.546 1.00 0.00 H +ATOM 164 CB ALA B 1 2.601 1.376 -1.162 1.00 0.00 C +ATOM 165 HB1 ALA B 1 1.691 1.752 -1.812 1.00 0.00 H +ATOM 166 HB2 ALA B 1 3.102 0.533 -1.588 1.00 0.00 H +ATOM 167 HB3 ALA B 1 2.248 1.035 -0.199 1.00 0.00 H +ATOM 168 C ALA B 1 4.632 2.339 -0.033 1.00 0.00 C +ATOM 169 O ALA B 1 4.562 2.898 1.027 1.00 0.00 O +ATOM 170 N ALA B 2 5.662 1.517 -0.380 1.00 0.00 N +ATOM 171 H ALA B 2 5.727 1.162 -1.381 1.00 0.00 H +ATOM 172 CA ALA B 2 6.609 0.988 0.567 1.00 0.00 C +ATOM 173 HA ALA B 2 6.243 1.306 1.486 1.00 0.00 H +ATOM 174 CB ALA B 2 6.526 -0.540 0.592 1.00 0.00 C +ATOM 175 HB1 ALA B 2 6.887 -0.948 -0.358 1.00 0.00 H +ATOM 176 HB2 ALA B 2 7.085 -0.862 1.519 1.00 0.00 H +ATOM 177 HB3 ALA B 2 5.497 -0.824 0.779 1.00 0.00 H +ATOM 178 C ALA B 2 8.050 1.525 0.582 1.00 0.00 C +ATOM 179 O ALA B 2 8.416 2.122 1.578 1.00 0.00 O +HETATM 180 N PTR B 3 8.921 1.322 -0.463 1.00 0.00 N +HETATM 181 H PTR B 3 8.604 0.983 -1.367 1.00 0.00 H +HETATM 182 CA PTR B 3 10.406 1.647 -0.381 1.00 0.00 C +HETATM 183 HA PTR B 3 10.284 2.605 0.206 1.00 0.00 H +HETATM 184 CB PTR B 3 11.012 0.515 0.449 1.00 0.00 C +HETATM 185 HB2 PTR B 3 10.260 0.179 1.045 1.00 0.00 H +HETATM 186 HB3 PTR B 3 11.030 -0.311 -0.213 1.00 0.00 H +HETATM 187 CG PTR B 3 12.357 0.646 1.197 1.00 0.00 C +HETATM 188 CD1 PTR B 3 13.474 0.092 0.700 1.00 0.00 C +HETATM 189 HD1 PTR B 3 13.431 -0.346 -0.296 1.00 0.00 H +HETATM 190 CE1 PTR B 3 14.655 0.050 1.513 1.00 0.00 C +HETATM 191 HE1 PTR B 3 15.548 -0.365 1.079 1.00 0.00 H +HETATM 192 CZ PTR B 3 14.727 0.619 2.777 1.00 0.00 C +HETATM 193 CE2 PTR B 3 13.589 1.388 3.165 1.00 0.00 C +HETATM 194 HE2 PTR B 3 13.655 1.990 4.110 1.00 0.00 H +HETATM 195 CD2 PTR B 3 12.426 1.407 2.331 1.00 0.00 C +HETATM 196 HD2 PTR B 3 11.682 2.157 2.444 1.00 0.00 H +HETATM 197 OH PTR B 3 15.917 0.870 3.371 1.00 0.00 O +HETATM 198 P PTR B 3 16.455 -0.074 4.523 1.00 0.00 P +HETATM 199 O1P PTR B 3 16.453 -1.425 3.940 1.00 0.00 O +HETATM 200 O2P PTR B 3 17.846 0.394 4.784 1.00 0.00 O +HETATM 201 O3P PTR B 3 15.553 0.177 5.656 1.00 0.00 O +HETATM 202 C PTR B 3 11.012 1.926 -1.765 1.00 0.00 C +HETATM 203 O PTR B 3 12.035 2.582 -1.863 1.00 0.00 O +HETATM 204 N S1P B 4 10.434 1.400 -2.920 1.00 0.00 N +HETATM 205 H S1P B 4 9.554 0.909 -2.873 1.00 0.00 H +HETATM 206 CA S1P B 4 10.811 1.687 -4.287 1.00 0.00 C +HETATM 207 HA S1P B 4 11.547 2.425 -4.201 1.00 0.00 H +HETATM 208 CB S1P B 4 11.405 0.441 -4.979 1.00 0.00 C +HETATM 209 HB2 S1P B 4 10.951 -0.435 -4.527 1.00 0.00 H +HETATM 210 HB3 S1P B 4 11.092 0.413 -5.987 1.00 0.00 H +HETATM 211 OG S1P B 4 12.867 0.318 -4.893 1.00 0.00 O +HETATM 212 P S1P B 4 13.718 -0.576 -5.983 1.00 0.00 P +HETATM 213 O1P S1P B 4 13.326 -0.174 -7.411 1.00 0.00 O +HETATM 214 O2P S1P B 4 15.101 -0.014 -5.844 1.00 0.00 O +HETATM 215 O3P S1P B 4 13.461 -1.993 -5.770 1.00 0.00 O +HETATM 216 H1P S1P B 4 13.920 0.407 -8.053 1.00 0.00 H +HETATM 217 C S1P B 4 9.689 2.241 -5.169 1.00 0.00 C +HETATM 218 O S1P B 4 9.931 2.587 -6.336 1.00 0.00 O +HETATM 219 N SEP B 5 8.428 2.199 -4.797 1.00 0.00 N +HETATM 220 H SEP B 5 8.378 1.718 -3.921 1.00 0.00 H +HETATM 221 CA SEP B 5 7.183 2.166 -5.560 1.00 0.00 C +HETATM 222 HA SEP B 5 7.491 2.587 -6.526 1.00 0.00 H +HETATM 223 CB SEP B 5 6.701 0.768 -5.912 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.774 0.902 -6.513 1.00 0.00 H +HETATM 225 HB3 SEP B 5 7.404 0.474 -6.658 1.00 0.00 H +HETATM 226 OG SEP B 5 6.450 -0.319 -5.049 1.00 0.00 O +HETATM 227 P SEP B 5 6.414 -0.301 -3.425 1.00 0.00 P +HETATM 228 O1P SEP B 5 7.670 0.204 -2.944 1.00 0.00 O +HETATM 229 O2P SEP B 5 5.246 0.540 -3.108 1.00 0.00 O +HETATM 230 O3P SEP B 5 6.320 -1.722 -3.069 1.00 0.00 O +HETATM 231 C SEP B 5 6.175 3.294 -5.228 1.00 0.00 C +HETATM 232 O SEP B 5 6.030 3.796 -4.075 1.00 0.00 O +HETATM 233 N T1P B 6 5.327 3.628 -6.251 1.00 0.00 N +HETATM 234 H T1P B 6 5.113 2.987 -7.036 1.00 0.00 H +HETATM 235 CA T1P B 6 4.697 4.930 -6.484 1.00 0.00 C +HETATM 236 HA T1P B 6 4.379 5.250 -5.449 1.00 0.00 H +HETATM 237 CB T1P B 6 5.627 5.897 -7.147 1.00 0.00 C +HETATM 238 HB T1P B 6 6.487 6.064 -6.437 1.00 0.00 H +HETATM 239 CG2 T1P B 6 6.318 5.402 -8.396 1.00 0.00 C +HETATM 240 HG21 T1P B 6 5.694 5.396 -9.233 1.00 0.00 H +HETATM 241 HG22 T1P B 6 6.822 4.358 -8.487 1.00 0.00 H +HETATM 242 HG23 T1P B 6 7.184 6.045 -8.587 1.00 0.00 H +HETATM 243 OG1 T1P B 6 5.054 7.192 -7.395 1.00 0.00 O +HETATM 244 P T1P B 6 5.903 8.559 -7.657 1.00 0.00 P +HETATM 245 O1P T1P B 6 5.019 9.877 -7.208 1.00 0.00 O +HETATM 246 O2P T1P B 6 6.060 8.797 -9.109 1.00 0.00 O +HETATM 247 O3P T1P B 6 7.087 8.555 -6.776 1.00 0.00 O +HETATM 248 H1P T1P B 6 4.224 9.992 -7.644 1.00 0.00 H +HETATM 249 C T1P B 6 3.319 4.639 -7.197 1.00 0.00 C +HETATM 250 O T1P B 6 2.376 4.198 -6.542 1.00 0.00 O +HETATM 251 N TPO B 7 3.225 4.902 -8.541 1.00 0.00 N +HETATM 252 H TPO B 7 4.031 5.330 -9.012 1.00 0.00 H +HETATM 253 CA TPO B 7 2.046 4.709 -9.425 1.00 0.00 C +HETATM 254 HA TPO B 7 2.168 5.129 -10.403 1.00 0.00 H +HETATM 255 CB TPO B 7 1.767 3.236 -9.939 1.00 0.00 C +HETATM 256 HB TPO B 7 2.672 2.690 -9.770 1.00 0.00 H +HETATM 257 CG2 TPO B 7 0.625 2.585 -9.119 1.00 0.00 C +HETATM 258 HG21 TPO B 7 0.876 2.557 -8.103 1.00 0.00 H +HETATM 259 HG22 TPO B 7 0.401 1.531 -9.433 1.00 0.00 H +HETATM 260 HG23 TPO B 7 -0.321 3.150 -9.234 1.00 0.00 H +HETATM 261 OG1 TPO B 7 1.448 2.872 -11.252 1.00 0.00 O +HETATM 262 P TPO B 7 2.396 3.195 -12.604 1.00 0.00 P +HETATM 263 O1P TPO B 7 2.845 1.874 -13.160 1.00 0.00 O +HETATM 264 O2P TPO B 7 1.467 3.914 -13.561 1.00 0.00 O +HETATM 265 O3P TPO B 7 3.480 4.113 -12.149 1.00 0.00 O +HETATM 266 C TPO B 7 0.804 5.471 -9.026 1.00 0.00 C +HETATM 267 O TPO B 7 0.331 6.248 -9.766 1.00 0.00 O +HETATM 268 N Y1P B 8 0.228 5.268 -7.816 1.00 0.00 N +HETATM 269 H Y1P B 8 0.575 4.507 -7.248 1.00 0.00 H +HETATM 270 CA Y1P B 8 -0.909 6.036 -7.257 1.00 0.00 C +HETATM 271 HA Y1P B 8 -0.619 7.070 -7.313 1.00 0.00 H +HETATM 272 CB Y1P B 8 -2.100 5.516 -8.131 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 -1.976 5.718 -9.057 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 -2.418 4.424 -7.832 1.00 0.00 H +HETATM 275 CG Y1P B 8 -3.415 6.192 -7.874 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 -3.507 7.578 -7.835 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 -2.630 8.110 -7.906 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 -4.749 8.201 -8.119 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 -4.992 9.204 -8.223 1.00 0.00 H +HETATM 280 CZ Y1P B 8 -5.942 7.396 -8.191 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 -5.867 5.975 -8.000 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 -6.675 5.273 -8.093 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 -4.597 5.391 -7.731 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 -4.448 4.323 -7.525 1.00 0.00 H +HETATM 285 OG Y1P B 8 -7.022 8.076 -8.446 1.00 0.00 O +HETATM 286 P Y1P B 8 -8.030 7.641 -9.637 1.00 0.00 P +HETATM 287 O1P Y1P B 8 -9.137 8.810 -9.609 1.00 0.00 O +HETATM 288 O2P Y1P B 8 -8.745 6.395 -9.368 1.00 0.00 O +HETATM 289 O3P Y1P B 8 -7.434 7.761 -10.939 1.00 0.00 O +HETATM 290 H1P Y1P B 8 -9.588 8.843 -8.808 1.00 0.00 H +HETATM 291 C Y1P B 8 -1.019 5.850 -5.711 1.00 0.00 C +HETATM 292 O Y1P B 8 -2.114 5.975 -5.066 1.00 0.00 O +ATOM 293 N ALA B 9 0.051 5.484 -5.011 1.00 0.00 N +ATOM 294 H ALA B 9 0.917 5.317 -5.613 1.00 0.00 H +ATOM 295 CA ALA B 9 0.006 4.925 -3.640 1.00 0.00 C +ATOM 296 HA ALA B 9 -0.977 5.045 -3.139 1.00 0.00 H +ATOM 297 CB ALA B 9 0.031 3.440 -3.802 1.00 0.00 C +ATOM 298 HB1 ALA B 9 0.835 3.091 -4.429 1.00 0.00 H +ATOM 299 HB2 ALA B 9 0.093 2.933 -2.797 1.00 0.00 H +ATOM 300 HB3 ALA B 9 -0.961 3.007 -4.038 1.00 0.00 H +ATOM 301 C ALA B 9 1.028 5.541 -2.804 1.00 0.00 C +ATOM 302 O ALA B 9 1.929 4.862 -2.400 1.00 0.00 O +ATOM 303 N ALA B 10 0.910 6.869 -2.486 1.00 0.00 N +ATOM 304 H ALA B 10 0.147 7.339 -2.947 1.00 0.00 H +ATOM 305 CA ALA B 10 1.935 7.631 -1.716 1.00 0.00 C +ATOM 306 HA ALA B 10 2.074 6.903 -0.796 1.00 0.00 H +ATOM 307 CB ALA B 10 3.183 7.887 -2.706 1.00 0.00 C +ATOM 308 HB1 ALA B 10 2.785 8.441 -3.552 1.00 0.00 H +ATOM 309 HB2 ALA B 10 3.924 8.415 -2.158 1.00 0.00 H +ATOM 310 HB3 ALA B 10 3.895 7.134 -3.011 1.00 0.00 H +ATOM 311 C ALA B 10 1.400 8.959 -1.285 1.00 0.00 C +ATOM 312 O ALA B 10 0.403 9.518 -1.953 1.00 0.00 O +ATOM 313 OXT ALA B 10 1.860 9.616 -0.282 1.00 0.00 O +TER 314 ALA B 10 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -3.724 -7.721 4.664 1.00 0.00 N +ATOM 2 H ALA A 1 -3.701 -7.565 5.735 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.178 -8.641 4.459 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.324 -7.050 4.334 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.363 -7.712 4.109 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.953 -6.755 4.425 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.373 -8.702 4.779 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.725 -9.684 4.687 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -0.367 -8.654 4.338 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.184 -8.405 5.762 1.00 0.00 H +ATOM 11 C ALA A 1 -2.356 -7.804 2.601 1.00 0.00 C +ATOM 12 O ALA A 1 -2.139 -8.928 2.132 1.00 0.00 O +ATOM 13 N ALA A 2 -2.620 -6.698 1.941 1.00 0.00 N +ATOM 14 H ALA A 2 -2.762 -5.903 2.564 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.526 -6.494 0.487 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.903 -5.523 0.411 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.052 -6.323 0.097 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.584 -7.276 0.224 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.913 -6.103 -0.926 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.522 -5.648 0.846 1.00 0.00 H +ATOM 21 C ALA A 2 -3.329 -7.302 -0.511 1.00 0.00 C +ATOM 22 O ALA A 2 -3.622 -6.865 -1.641 1.00 0.00 O +HETATM 23 N PTR A 3 -3.653 -8.561 -0.224 1.00 0.00 N +HETATM 24 H PTR A 3 -3.298 -9.027 0.569 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.374 -9.341 -1.174 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.881 -9.234 -2.167 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.113 -10.794 -0.692 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -4.096 -10.792 0.398 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.963 -11.408 -0.928 1.00 0.00 H +HETATM 30 CG PTR A 3 -2.870 -11.415 -1.218 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -2.634 -11.775 -2.573 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -2.986 -11.055 -3.300 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -2.098 -13.105 -2.895 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -1.960 -13.461 -3.915 1.00 0.00 H +HETATM 35 CZ PTR A 3 -1.584 -13.959 -1.847 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.426 -13.270 -0.640 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.730 -13.596 0.102 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.087 -12.039 -0.309 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.649 -11.435 0.465 1.00 0.00 H +HETATM 40 OH PTR A 3 -0.707 -14.853 -2.109 1.00 0.00 O +HETATM 41 P PTR A 3 -0.840 -16.412 -2.079 1.00 0.00 P +HETATM 42 O1P PTR A 3 -2.296 -16.595 -1.722 1.00 0.00 O +HETATM 43 O2P PTR A 3 -0.529 -16.724 -3.544 1.00 0.00 O +HETATM 44 O3P PTR A 3 0.174 -16.815 -1.063 1.00 0.00 O +HETATM 45 C PTR A 3 -5.870 -8.961 -1.385 1.00 0.00 C +HETATM 46 O PTR A 3 -6.447 -9.084 -2.484 1.00 0.00 O +HETATM 47 N S1P A 4 -6.590 -8.539 -0.295 1.00 0.00 N +HETATM 48 H S1P A 4 -6.165 -8.694 0.568 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.971 -8.072 -0.196 1.00 0.00 C +HETATM 50 HA S1P A 4 -8.179 -7.508 -1.031 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.991 -9.243 -0.316 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.603 -10.088 0.060 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.873 -8.983 0.230 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.374 -9.581 -1.606 1.00 0.00 O +HETATM 55 P S1P A 4 -10.923 -9.943 -2.009 1.00 0.00 P +HETATM 56 O1P S1P A 4 -11.330 -11.116 -1.041 1.00 0.00 O +HETATM 57 O2P S1P A 4 -11.742 -8.820 -1.517 1.00 0.00 O +HETATM 58 O3P S1P A 4 -11.121 -10.504 -3.344 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.210 -10.990 -0.126 1.00 0.00 H +HETATM 60 C S1P A 4 -8.248 -7.289 1.070 1.00 0.00 C +HETATM 61 O S1P A 4 -9.458 -7.004 1.346 1.00 0.00 O +HETATM 62 N SEP A 5 -7.205 -6.947 1.842 1.00 0.00 N +HETATM 63 H SEP A 5 -6.214 -7.147 1.662 1.00 0.00 H +HETATM 64 CA SEP A 5 -7.370 -6.245 3.162 1.00 0.00 C +HETATM 65 HA SEP A 5 -8.318 -5.652 3.205 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.429 -7.337 4.213 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -7.386 -6.979 5.244 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.414 -7.720 4.050 1.00 0.00 H +HETATM 69 OG SEP A 5 -6.434 -8.315 4.110 1.00 0.00 O +HETATM 70 P SEP A 5 -6.242 -9.453 5.227 1.00 0.00 P +HETATM 71 O1P SEP A 5 -5.144 -10.268 4.721 1.00 0.00 O +HETATM 72 O2P SEP A 5 -5.812 -8.688 6.434 1.00 0.00 O +HETATM 73 O3P SEP A 5 -7.593 -10.113 5.320 1.00 0.00 O +HETATM 74 C SEP A 5 -6.228 -5.272 3.577 1.00 0.00 C +HETATM 75 O SEP A 5 -5.086 -5.569 3.231 1.00 0.00 O +HETATM 76 N T1P A 6 -6.472 -4.199 4.326 1.00 0.00 N +HETATM 77 H T1P A 6 -7.428 -3.903 4.424 1.00 0.00 H +HETATM 78 CA T1P A 6 -5.559 -3.416 5.094 1.00 0.00 C +HETATM 79 HA T1P A 6 -5.168 -4.003 5.884 1.00 0.00 H +HETATM 80 CB T1P A 6 -4.344 -2.753 4.284 1.00 0.00 C +HETATM 81 HB T1P A 6 -4.284 -3.269 3.343 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -4.424 -1.306 4.035 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -3.515 -0.964 3.542 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.473 -0.793 4.990 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -5.234 -1.118 3.309 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -3.143 -2.918 5.047 1.00 0.00 O +HETATM 87 P T1P A 6 -2.247 -4.224 5.097 1.00 0.00 P +HETATM 88 O1P T1P A 6 -0.879 -3.951 5.821 1.00 0.00 O +HETATM 89 O2P T1P A 6 -1.810 -4.556 3.728 1.00 0.00 O +HETATM 90 O3P T1P A 6 -2.842 -5.317 5.843 1.00 0.00 O +HETATM 91 H1P T1P A 6 -0.511 -3.111 5.544 1.00 0.00 H +HETATM 92 C T1P A 6 -6.344 -2.462 6.065 1.00 0.00 C +HETATM 93 O T1P A 6 -6.531 -2.775 7.228 1.00 0.00 O +HETATM 94 N TPO A 7 -6.973 -1.381 5.562 1.00 0.00 N +HETATM 95 H TPO A 7 -6.959 -1.301 4.555 1.00 0.00 H +HETATM 96 CA TPO A 7 -7.540 -0.179 6.257 1.00 0.00 C +HETATM 97 HA TPO A 7 -7.877 0.471 5.416 1.00 0.00 H +HETATM 98 CB TPO A 7 -8.918 -0.403 6.958 1.00 0.00 C +HETATM 99 HB TPO A 7 -9.268 -1.359 6.601 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -8.759 -0.528 8.446 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -9.637 -0.988 8.907 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -8.585 0.487 8.798 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -7.848 -1.096 8.650 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -9.851 0.631 6.655 1.00 0.00 O +HETATM 105 P TPO A 7 -11.484 0.631 6.839 1.00 0.00 P +HETATM 106 O1P TPO A 7 -11.878 -0.748 7.188 1.00 0.00 O +HETATM 107 O2P TPO A 7 -11.642 1.493 8.010 1.00 0.00 O +HETATM 108 O3P TPO A 7 -11.951 1.200 5.554 1.00 0.00 O +HETATM 109 C TPO A 7 -6.574 0.814 6.936 1.00 0.00 C +HETATM 110 O TPO A 7 -5.747 0.485 7.795 1.00 0.00 O +HETATM 111 N Y1P A 8 -6.542 2.038 6.487 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.154 2.152 5.701 1.00 0.00 H +HETATM 113 CA Y1P A 8 -5.741 3.203 6.974 1.00 0.00 C +HETATM 114 HA Y1P A 8 -5.714 3.932 6.135 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.432 3.993 8.083 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.472 4.168 7.731 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.544 3.479 9.028 1.00 0.00 H +HETATM 118 CG Y1P A 8 -5.880 5.410 8.320 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -5.588 5.836 9.639 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -5.125 5.042 10.210 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -6.059 7.106 10.110 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -5.860 7.451 11.061 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -6.673 7.996 9.247 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.655 7.725 7.822 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -7.044 8.422 7.111 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.134 6.468 7.374 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -6.001 6.262 6.354 1.00 0.00 H +HETATM 128 OG Y1P A 8 -7.195 9.154 9.546 1.00 0.00 O +HETATM 129 P Y1P A 8 -6.712 10.156 10.695 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -7.467 11.591 10.420 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.260 10.520 10.547 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.247 9.589 11.995 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.139 11.886 9.536 1.00 0.00 H +HETATM 134 C Y1P A 8 -4.163 3.023 7.147 1.00 0.00 C +HETATM 135 O Y1P A 8 -3.429 3.075 6.166 1.00 0.00 O +ATOM 136 N ALA A 9 -3.730 3.049 8.410 1.00 0.00 N +ATOM 137 H ALA A 9 -4.258 2.924 9.278 1.00 0.00 H +ATOM 138 CA ALA A 9 -2.254 3.243 8.581 1.00 0.00 C +ATOM 139 HA ALA A 9 -1.577 2.722 7.845 1.00 0.00 H +ATOM 140 CB ALA A 9 -1.919 4.690 8.342 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -2.436 5.358 9.005 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -0.922 4.853 8.651 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -2.139 5.086 7.341 1.00 0.00 H +ATOM 144 C ALA A 9 -1.790 2.749 9.992 1.00 0.00 C +ATOM 145 O ALA A 9 -2.451 2.853 11.017 1.00 0.00 O +ATOM 146 N ALA A 10 -0.509 2.393 10.060 1.00 0.00 N +ATOM 147 H ALA A 10 0.073 2.514 9.222 1.00 0.00 H +ATOM 148 CA ALA A 10 0.160 1.950 11.335 1.00 0.00 C +ATOM 149 HA ALA A 10 -0.479 1.222 11.860 1.00 0.00 H +ATOM 150 CB ALA A 10 1.365 1.141 10.893 1.00 0.00 C +ATOM 151 HB1 ALA A 10 2.079 1.763 10.342 1.00 0.00 H +ATOM 152 HB2 ALA A 10 1.950 0.865 11.797 1.00 0.00 H +ATOM 153 HB3 ALA A 10 1.096 0.264 10.264 1.00 0.00 H +ATOM 154 C ALA A 10 0.511 3.118 12.353 1.00 0.00 C +ATOM 155 O ALA A 10 1.329 3.970 11.919 1.00 0.00 O +ATOM 156 OXT ALA A 10 0.290 2.898 13.549 1.00 0.00 O +TER 157 ALA A 10 +ATOM 158 N ALA B 1 4.197 3.245 -2.058 1.00 0.00 N +ATOM 159 H ALA B 1 4.985 3.836 -2.264 1.00 0.00 H +ATOM 160 H2 ALA B 1 3.387 3.752 -2.453 1.00 0.00 H +ATOM 161 H3 ALA B 1 4.320 2.330 -2.547 1.00 0.00 H +ATOM 162 CA ALA B 1 3.985 2.818 -0.663 1.00 0.00 C +ATOM 163 HA ALA B 1 3.730 3.715 -0.081 1.00 0.00 H +ATOM 164 CB ALA B 1 2.945 1.710 -0.478 1.00 0.00 C +ATOM 165 HB1 ALA B 1 2.041 1.904 -0.928 1.00 0.00 H +ATOM 166 HB2 ALA B 1 3.333 0.813 -0.908 1.00 0.00 H +ATOM 167 HB3 ALA B 1 2.822 1.545 0.573 1.00 0.00 H +ATOM 168 C ALA B 1 5.304 2.543 0.139 1.00 0.00 C +ATOM 169 O ALA B 1 5.610 3.266 1.040 1.00 0.00 O +ATOM 170 N ALA B 2 5.987 1.397 -0.056 1.00 0.00 N +ATOM 171 H ALA B 2 5.809 0.870 -0.890 1.00 0.00 H +ATOM 172 CA ALA B 2 6.706 0.673 0.989 1.00 0.00 C +ATOM 173 HA ALA B 2 6.301 0.973 1.953 1.00 0.00 H +ATOM 174 CB ALA B 2 6.464 -0.841 0.838 1.00 0.00 C +ATOM 175 HB1 ALA B 2 6.937 -1.170 -0.136 1.00 0.00 H +ATOM 176 HB2 ALA B 2 6.913 -1.358 1.740 1.00 0.00 H +ATOM 177 HB3 ALA B 2 5.354 -1.037 0.825 1.00 0.00 H +ATOM 178 C ALA B 2 8.187 1.052 1.057 1.00 0.00 C +ATOM 179 O ALA B 2 8.693 1.377 2.088 1.00 0.00 O +HETATM 180 N PTR B 3 8.876 1.059 -0.108 1.00 0.00 N +HETATM 181 H PTR B 3 8.394 0.876 -0.945 1.00 0.00 H +HETATM 182 CA PTR B 3 10.303 1.374 -0.108 1.00 0.00 C +HETATM 183 HA PTR B 3 10.416 2.308 0.524 1.00 0.00 H +HETATM 184 CB PTR B 3 11.158 0.175 0.342 1.00 0.00 C +HETATM 185 HB2 PTR B 3 10.388 -0.450 0.931 1.00 0.00 H +HETATM 186 HB3 PTR B 3 11.462 -0.378 -0.539 1.00 0.00 H +HETATM 187 CG PTR B 3 12.365 0.496 1.215 1.00 0.00 C +HETATM 188 CD1 PTR B 3 13.636 1.027 0.803 1.00 0.00 C +HETATM 189 HD1 PTR B 3 13.713 1.518 -0.135 1.00 0.00 H +HETATM 190 CE1 PTR B 3 14.732 1.201 1.734 1.00 0.00 C +HETATM 191 HE1 PTR B 3 15.626 1.744 1.453 1.00 0.00 H +HETATM 192 CZ PTR B 3 14.670 0.577 2.999 1.00 0.00 C +HETATM 193 CE2 PTR B 3 13.380 0.331 3.466 1.00 0.00 C +HETATM 194 HE2 PTR B 3 13.230 0.160 4.514 1.00 0.00 H +HETATM 195 CD2 PTR B 3 12.265 0.314 2.593 1.00 0.00 C +HETATM 196 HD2 PTR B 3 11.274 0.472 3.025 1.00 0.00 H +HETATM 197 OH PTR B 3 15.544 1.039 3.926 1.00 0.00 O +HETATM 198 P PTR B 3 16.790 0.203 4.412 1.00 0.00 P +HETATM 199 O1P PTR B 3 16.366 -1.147 4.199 1.00 0.00 O +HETATM 200 O2P PTR B 3 17.993 0.678 3.726 1.00 0.00 O +HETATM 201 O3P PTR B 3 16.861 0.717 5.814 1.00 0.00 O +HETATM 202 C PTR B 3 10.871 1.896 -1.568 1.00 0.00 C +HETATM 203 O PTR B 3 11.790 2.711 -1.569 1.00 0.00 O +HETATM 204 N S1P B 4 10.239 1.463 -2.671 1.00 0.00 N +HETATM 205 H S1P B 4 9.454 0.913 -2.577 1.00 0.00 H +HETATM 206 CA S1P B 4 10.649 1.919 -3.987 1.00 0.00 C +HETATM 207 HA S1P B 4 11.384 2.780 -3.929 1.00 0.00 H +HETATM 208 CB S1P B 4 11.391 0.824 -4.786 1.00 0.00 C +HETATM 209 HB2 S1P B 4 11.023 -0.153 -4.536 1.00 0.00 H +HETATM 210 HB3 S1P B 4 11.135 0.934 -5.855 1.00 0.00 H +HETATM 211 OG S1P B 4 12.838 0.860 -4.710 1.00 0.00 O +HETATM 212 P S1P B 4 13.753 -0.217 -5.509 1.00 0.00 P +HETATM 213 O1P S1P B 4 13.513 -0.229 -7.140 1.00 0.00 O +HETATM 214 O2P S1P B 4 15.190 0.203 -5.526 1.00 0.00 O +HETATM 215 O3P S1P B 4 13.325 -1.590 -5.081 1.00 0.00 O +HETATM 216 H1P S1P B 4 14.192 0.088 -7.705 1.00 0.00 H +HETATM 217 C S1P B 4 9.417 2.535 -4.816 1.00 0.00 C +HETATM 218 O S1P B 4 9.700 3.002 -5.942 1.00 0.00 O +HETATM 219 N SEP B 5 8.186 2.488 -4.310 1.00 0.00 N +HETATM 220 H SEP B 5 8.137 2.129 -3.410 1.00 0.00 H +HETATM 221 CA SEP B 5 6.957 2.440 -5.193 1.00 0.00 C +HETATM 222 HA SEP B 5 7.329 2.792 -6.205 1.00 0.00 H +HETATM 223 CB SEP B 5 6.566 1.004 -5.599 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.628 1.007 -6.160 1.00 0.00 H +HETATM 225 HB3 SEP B 5 7.342 0.707 -6.248 1.00 0.00 H +HETATM 226 OG SEP B 5 6.368 -0.107 -4.683 1.00 0.00 O +HETATM 227 P SEP B 5 6.297 -0.126 -3.106 1.00 0.00 P +HETATM 228 O1P SEP B 5 7.530 0.464 -2.578 1.00 0.00 O +HETATM 229 O2P SEP B 5 5.096 0.671 -2.830 1.00 0.00 O +HETATM 230 O3P SEP B 5 6.112 -1.557 -2.819 1.00 0.00 O +HETATM 231 C SEP B 5 5.809 3.452 -5.024 1.00 0.00 C +HETATM 232 O SEP B 5 5.740 4.126 -3.999 1.00 0.00 O +HETATM 233 N T1P B 6 5.022 3.743 -6.094 1.00 0.00 N +HETATM 234 H T1P B 6 5.224 3.257 -6.932 1.00 0.00 H +HETATM 235 CA T1P B 6 4.425 5.103 -6.198 1.00 0.00 C +HETATM 236 HA T1P B 6 4.205 5.530 -5.278 1.00 0.00 H +HETATM 237 CB T1P B 6 5.398 6.135 -6.718 1.00 0.00 C +HETATM 238 HB T1P B 6 6.225 6.192 -5.970 1.00 0.00 H +HETATM 239 CG2 T1P B 6 6.133 5.817 -8.085 1.00 0.00 C +HETATM 240 HG21 T1P B 6 5.454 6.143 -8.931 1.00 0.00 H +HETATM 241 HG22 T1P B 6 6.275 4.723 -8.132 1.00 0.00 H +HETATM 242 HG23 T1P B 6 7.080 6.364 -8.163 1.00 0.00 H +HETATM 243 OG1 T1P B 6 4.762 7.407 -6.762 1.00 0.00 O +HETATM 244 P T1P B 6 5.608 8.774 -6.821 1.00 0.00 P +HETATM 245 O1P T1P B 6 4.665 9.952 -6.172 1.00 0.00 O +HETATM 246 O2P T1P B 6 5.890 9.121 -8.247 1.00 0.00 O +HETATM 247 O3P T1P B 6 6.729 8.680 -5.868 1.00 0.00 O +HETATM 248 H1P T1P B 6 3.837 10.022 -6.611 1.00 0.00 H +HETATM 249 C T1P B 6 3.015 4.957 -6.897 1.00 0.00 C +HETATM 250 O T1P B 6 1.993 4.721 -6.193 1.00 0.00 O +HETATM 251 N TPO B 7 2.854 5.123 -8.223 1.00 0.00 N +HETATM 252 H TPO B 7 3.726 5.447 -8.559 1.00 0.00 H +HETATM 253 CA TPO B 7 1.686 4.960 -9.157 1.00 0.00 C +HETATM 254 HA TPO B 7 1.983 5.628 -9.957 1.00 0.00 H +HETATM 255 CB TPO B 7 1.569 3.484 -9.678 1.00 0.00 C +HETATM 256 HB TPO B 7 2.521 2.985 -9.547 1.00 0.00 H +HETATM 257 CG2 TPO B 7 0.634 2.627 -8.832 1.00 0.00 C +HETATM 258 HG21 TPO B 7 1.080 2.733 -7.807 1.00 0.00 H +HETATM 259 HG22 TPO B 7 0.678 1.639 -9.249 1.00 0.00 H +HETATM 260 HG23 TPO B 7 -0.370 2.918 -8.838 1.00 0.00 H +HETATM 261 OG1 TPO B 7 1.190 3.247 -10.999 1.00 0.00 O +HETATM 262 P TPO B 7 2.144 3.613 -12.316 1.00 0.00 P +HETATM 263 O1P TPO B 7 2.505 2.257 -12.810 1.00 0.00 O +HETATM 264 O2P TPO B 7 1.301 4.370 -13.270 1.00 0.00 O +HETATM 265 O3P TPO B 7 3.294 4.291 -11.808 1.00 0.00 O +HETATM 266 C TPO B 7 0.297 5.554 -8.747 1.00 0.00 C +HETATM 267 O TPO B 7 -0.289 6.332 -9.485 1.00 0.00 O +HETATM 268 N Y1P B 8 -0.201 5.291 -7.541 1.00 0.00 N +HETATM 269 H Y1P B 8 0.399 4.807 -6.898 1.00 0.00 H +HETATM 270 CA Y1P B 8 -1.316 6.071 -7.010 1.00 0.00 C +HETATM 271 HA Y1P B 8 -1.036 7.028 -7.178 1.00 0.00 H +HETATM 272 CB Y1P B 8 -2.625 5.654 -7.751 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 -2.328 5.812 -8.774 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 -2.829 4.623 -7.489 1.00 0.00 H +HETATM 275 CG Y1P B 8 -3.899 6.439 -7.696 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 -3.925 7.859 -7.565 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 -3.130 8.342 -7.133 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 -5.085 8.530 -7.871 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 -5.178 9.550 -7.697 1.00 0.00 H +HETATM 280 CZ Y1P B 8 -6.239 7.912 -8.310 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 -6.145 6.553 -8.679 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 -7.036 6.047 -9.146 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 -4.949 5.827 -8.448 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 -4.891 4.824 -8.900 1.00 0.00 H +HETATM 285 OG Y1P B 8 -7.308 8.662 -8.429 1.00 0.00 O +HETATM 286 P Y1P B 8 -8.528 8.512 -9.456 1.00 0.00 P +HETATM 287 O1P Y1P B 8 -9.564 9.718 -9.139 1.00 0.00 O +HETATM 288 O2P Y1P B 8 -9.166 7.253 -9.136 1.00 0.00 O +HETATM 289 O3P Y1P B 8 -8.089 8.728 -10.821 1.00 0.00 O +HETATM 290 H1P Y1P B 8 -9.768 9.749 -8.219 1.00 0.00 H +HETATM 291 C Y1P B 8 -1.429 5.842 -5.462 1.00 0.00 C +HETATM 292 O Y1P B 8 -2.539 5.964 -4.906 1.00 0.00 O +ATOM 293 N ALA B 9 -0.350 5.610 -4.710 1.00 0.00 N +ATOM 294 H ALA B 9 0.572 5.514 -5.111 1.00 0.00 H +ATOM 295 CA ALA B 9 -0.391 5.099 -3.315 1.00 0.00 C +ATOM 296 HA ALA B 9 -1.153 5.576 -2.751 1.00 0.00 H +ATOM 297 CB ALA B 9 -0.500 3.566 -3.284 1.00 0.00 C +ATOM 298 HB1 ALA B 9 0.526 3.253 -3.516 1.00 0.00 H +ATOM 299 HB2 ALA B 9 -0.811 3.237 -2.357 1.00 0.00 H +ATOM 300 HB3 ALA B 9 -1.260 3.302 -3.914 1.00 0.00 H +ATOM 301 C ALA B 9 0.887 5.626 -2.513 1.00 0.00 C +ATOM 302 O ALA B 9 1.766 4.829 -2.146 1.00 0.00 O +ATOM 303 N ALA B 10 0.892 6.924 -2.344 1.00 0.00 N +ATOM 304 H ALA B 10 0.150 7.520 -2.752 1.00 0.00 H +ATOM 305 CA ALA B 10 1.849 7.629 -1.406 1.00 0.00 C +ATOM 306 HA ALA B 10 1.903 7.036 -0.484 1.00 0.00 H +ATOM 307 CB ALA B 10 3.230 7.677 -2.130 1.00 0.00 C +ATOM 308 HB1 ALA B 10 3.122 8.331 -2.971 1.00 0.00 H +ATOM 309 HB2 ALA B 10 4.016 7.987 -1.430 1.00 0.00 H +ATOM 310 HB3 ALA B 10 3.581 6.712 -2.524 1.00 0.00 H +ATOM 311 C ALA B 10 1.291 9.016 -0.981 1.00 0.00 C +ATOM 312 O ALA B 10 0.292 9.487 -1.506 1.00 0.00 O +ATOM 313 OXT ALA B 10 1.847 9.547 0.005 1.00 0.00 O +TER 314 ALA B 10 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -3.805 -7.329 4.453 1.00 0.00 N +ATOM 2 H ALA A 1 -3.856 -6.803 5.311 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.399 -8.173 4.404 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.152 -6.653 3.758 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.458 -7.671 4.138 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.817 -6.840 4.378 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.914 -8.939 4.888 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.569 -9.770 4.595 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -0.890 -9.215 4.567 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.986 -8.730 5.948 1.00 0.00 H +ATOM 11 C ALA A 1 -2.230 -7.739 2.621 1.00 0.00 C +ATOM 12 O ALA A 1 -1.924 -8.820 2.141 1.00 0.00 O +ATOM 13 N ALA A 2 -2.406 -6.606 1.937 1.00 0.00 N +ATOM 14 H ALA A 2 -2.597 -5.749 2.465 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.286 -6.431 0.471 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.840 -5.548 0.353 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.825 -6.102 0.152 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.288 -7.044 0.130 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.849 -5.643 -0.871 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.489 -5.427 0.869 1.00 0.00 H +ATOM 21 C ALA A 2 -3.030 -7.367 -0.487 1.00 0.00 C +ATOM 22 O ALA A 2 -3.147 -7.005 -1.679 1.00 0.00 O +HETATM 23 N PTR A 3 -3.554 -8.554 -0.108 1.00 0.00 N +HETATM 24 H PTR A 3 -3.422 -8.913 0.815 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.361 -9.294 -1.140 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.915 -9.270 -2.141 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.462 -10.788 -0.692 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -4.701 -10.853 0.375 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -5.290 -11.139 -1.267 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.278 -11.774 -1.066 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -3.046 -12.190 -2.442 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -3.624 -11.827 -3.270 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -2.258 -13.374 -2.639 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -2.154 -13.823 -3.662 1.00 0.00 H +HETATM 35 CZ PTR A 3 -1.446 -13.891 -1.624 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.350 -13.150 -0.429 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.572 -13.371 0.315 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.319 -12.141 -0.144 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -2.191 -11.527 0.723 1.00 0.00 H +HETATM 40 OH PTR A 3 -0.457 -14.731 -1.928 1.00 0.00 O +HETATM 41 P PTR A 3 -0.617 -16.364 -1.871 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.847 -16.656 -1.144 1.00 0.00 O +HETATM 43 O2P PTR A 3 -0.678 -16.779 -3.314 1.00 0.00 O +HETATM 44 O3P PTR A 3 0.624 -16.834 -1.224 1.00 0.00 O +HETATM 45 C PTR A 3 -5.781 -8.700 -1.357 1.00 0.00 C +HETATM 46 O PTR A 3 -6.095 -8.289 -2.497 1.00 0.00 O +HETATM 47 N S1P A 4 -6.621 -8.534 -0.300 1.00 0.00 N +HETATM 48 H S1P A 4 -6.340 -8.922 0.586 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.874 -7.778 -0.291 1.00 0.00 C +HETATM 50 HA S1P A 4 -7.884 -7.164 -1.116 1.00 0.00 H +HETATM 51 CB S1P A 4 -9.078 -8.775 -0.510 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.688 -9.683 -0.093 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.879 -8.429 0.106 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.476 -8.909 -1.905 1.00 0.00 O +HETATM 55 P S1P A 4 -10.883 -9.555 -2.362 1.00 0.00 P +HETATM 56 O1P S1P A 4 -11.176 -10.736 -1.295 1.00 0.00 O +HETATM 57 O2P S1P A 4 -11.990 -8.607 -2.242 1.00 0.00 O +HETATM 58 O3P S1P A 4 -10.607 -10.133 -3.710 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.083 -10.359 -0.386 1.00 0.00 H +HETATM 60 C S1P A 4 -8.074 -6.731 0.844 1.00 0.00 C +HETATM 61 O S1P A 4 -9.192 -6.168 0.911 1.00 0.00 O +HETATM 62 N SEP A 5 -7.144 -6.616 1.825 1.00 0.00 N +HETATM 63 H SEP A 5 -6.338 -7.208 1.811 1.00 0.00 H +HETATM 64 CA SEP A 5 -7.359 -5.893 3.121 1.00 0.00 C +HETATM 65 HA SEP A 5 -8.245 -5.344 2.949 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.625 -7.019 4.202 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -7.723 -6.571 5.161 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.605 -7.495 4.076 1.00 0.00 H +HETATM 69 OG SEP A 5 -6.656 -8.056 4.135 1.00 0.00 O +HETATM 70 P SEP A 5 -6.522 -9.219 5.196 1.00 0.00 P +HETATM 71 O1P SEP A 5 -5.394 -9.940 4.634 1.00 0.00 O +HETATM 72 O2P SEP A 5 -6.187 -8.500 6.407 1.00 0.00 O +HETATM 73 O3P SEP A 5 -7.774 -9.947 5.243 1.00 0.00 O +HETATM 74 C SEP A 5 -6.263 -4.964 3.396 1.00 0.00 C +HETATM 75 O SEP A 5 -5.083 -5.185 3.052 1.00 0.00 O +HETATM 76 N T1P A 6 -6.536 -3.881 4.168 1.00 0.00 N +HETATM 77 H T1P A 6 -7.542 -3.795 4.410 1.00 0.00 H +HETATM 78 CA T1P A 6 -5.636 -3.168 5.085 1.00 0.00 C +HETATM 79 HA T1P A 6 -5.349 -3.987 5.815 1.00 0.00 H +HETATM 80 CB T1P A 6 -4.287 -2.634 4.434 1.00 0.00 C +HETATM 81 HB T1P A 6 -3.928 -3.255 3.549 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -4.424 -1.129 4.005 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -3.441 -0.648 3.863 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.844 -0.629 4.859 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -5.041 -1.086 3.160 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -3.305 -2.833 5.375 1.00 0.00 O +HETATM 87 P T1P A 6 -2.536 -4.253 5.555 1.00 0.00 P +HETATM 88 O1P T1P A 6 -1.184 -3.893 6.318 1.00 0.00 O +HETATM 89 O2P T1P A 6 -2.141 -4.790 4.277 1.00 0.00 O +HETATM 90 O3P T1P A 6 -3.371 -5.170 6.365 1.00 0.00 O +HETATM 91 H1P T1P A 6 -0.589 -3.297 5.809 1.00 0.00 H +HETATM 92 C T1P A 6 -6.428 -2.250 6.100 1.00 0.00 C +HETATM 93 O T1P A 6 -6.188 -2.419 7.293 1.00 0.00 O +HETATM 94 N TPO A 7 -7.358 -1.430 5.579 1.00 0.00 N +HETATM 95 H TPO A 7 -7.462 -1.556 4.607 1.00 0.00 H +HETATM 96 CA TPO A 7 -7.968 -0.160 6.153 1.00 0.00 C +HETATM 97 HA TPO A 7 -8.396 0.276 5.226 1.00 0.00 H +HETATM 98 CB TPO A 7 -9.219 -0.421 7.145 1.00 0.00 C +HETATM 99 HB TPO A 7 -9.600 -1.388 6.975 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -8.739 -0.479 8.551 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -9.454 -0.716 9.295 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -8.347 0.538 8.781 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -7.917 -1.145 8.616 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -10.164 0.528 6.795 1.00 0.00 O +HETATM 105 P TPO A 7 -11.636 0.622 7.365 1.00 0.00 P +HETATM 106 O1P TPO A 7 -11.869 -0.491 8.278 1.00 0.00 O +HETATM 107 O2P TPO A 7 -11.732 1.889 8.098 1.00 0.00 O +HETATM 108 O3P TPO A 7 -12.367 0.513 6.085 1.00 0.00 O +HETATM 109 C TPO A 7 -6.858 0.823 6.646 1.00 0.00 C +HETATM 110 O TPO A 7 -5.773 0.504 7.099 1.00 0.00 O +HETATM 111 N Y1P A 8 -7.234 2.094 6.491 1.00 0.00 N +HETATM 112 H Y1P A 8 -8.197 2.179 6.037 1.00 0.00 H +HETATM 113 CA Y1P A 8 -6.390 3.310 6.807 1.00 0.00 C +HETATM 114 HA Y1P A 8 -6.440 4.000 6.024 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.951 4.152 7.914 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.967 4.483 7.756 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.960 3.524 8.737 1.00 0.00 H +HETATM 118 CG Y1P A 8 -6.164 5.508 8.211 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -6.122 5.862 9.575 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -5.596 5.261 10.264 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -6.479 7.178 9.952 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -6.547 7.359 10.980 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -6.677 8.153 8.900 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.383 7.777 7.581 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -6.369 8.572 6.810 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.003 6.484 7.217 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.580 6.294 6.253 1.00 0.00 H +HETATM 128 OG Y1P A 8 -6.860 9.475 9.115 1.00 0.00 O +HETATM 129 P Y1P A 8 -6.690 10.275 10.522 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -7.150 11.729 10.239 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.220 10.337 10.919 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.612 9.751 11.555 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -6.445 12.348 9.960 1.00 0.00 H +HETATM 134 C Y1P A 8 -4.837 3.164 6.819 1.00 0.00 C +HETATM 135 O Y1P A 8 -4.197 3.298 5.731 1.00 0.00 O +ATOM 136 N ALA A 9 -4.232 3.054 8.009 1.00 0.00 N +ATOM 137 H ALA A 9 -4.829 2.898 8.841 1.00 0.00 H +ATOM 138 CA ALA A 9 -2.853 3.460 8.352 1.00 0.00 C +ATOM 139 HA ALA A 9 -2.123 3.154 7.620 1.00 0.00 H +ATOM 140 CB ALA A 9 -2.739 4.984 8.308 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -3.212 5.284 9.225 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -1.673 5.337 8.360 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.119 5.507 7.412 1.00 0.00 H +ATOM 144 C ALA A 9 -2.428 2.888 9.698 1.00 0.00 C +ATOM 145 O ALA A 9 -3.278 2.488 10.469 1.00 0.00 O +ATOM 146 N ALA A 10 -1.146 3.054 10.008 1.00 0.00 N +ATOM 147 H ALA A 10 -0.574 3.633 9.434 1.00 0.00 H +ATOM 148 CA ALA A 10 -0.527 2.331 11.174 1.00 0.00 C +ATOM 149 HA ALA A 10 -1.244 1.616 11.486 1.00 0.00 H +ATOM 150 CB ALA A 10 0.743 1.716 10.465 1.00 0.00 C +ATOM 151 HB1 ALA A 10 1.437 2.501 10.124 1.00 0.00 H +ATOM 152 HB2 ALA A 10 1.264 0.996 11.126 1.00 0.00 H +ATOM 153 HB3 ALA A 10 0.461 1.158 9.575 1.00 0.00 H +ATOM 154 C ALA A 10 -0.140 3.172 12.429 1.00 0.00 C +ATOM 155 O ALA A 10 0.392 4.294 12.175 1.00 0.00 O +ATOM 156 OXT ALA A 10 -0.345 2.797 13.557 1.00 0.00 O +TER 157 ALA A 10 +ATOM 158 N ALA B 1 4.050 3.359 -2.074 1.00 0.00 N +ATOM 159 H ALA B 1 4.981 3.755 -2.228 1.00 0.00 H +ATOM 160 H2 ALA B 1 3.387 4.017 -2.436 1.00 0.00 H +ATOM 161 H3 ALA B 1 4.012 2.519 -2.630 1.00 0.00 H +ATOM 162 CA ALA B 1 3.925 3.019 -0.645 1.00 0.00 C +ATOM 163 HA ALA B 1 3.603 4.016 -0.262 1.00 0.00 H +ATOM 164 CB ALA B 1 2.847 1.921 -0.383 1.00 0.00 C +ATOM 165 HB1 ALA B 1 1.942 2.007 -0.978 1.00 0.00 H +ATOM 166 HB2 ALA B 1 3.216 0.895 -0.578 1.00 0.00 H +ATOM 167 HB3 ALA B 1 2.652 2.030 0.668 1.00 0.00 H +ATOM 168 C ALA B 1 5.232 2.797 0.112 1.00 0.00 C +ATOM 169 O ALA B 1 5.519 3.574 1.017 1.00 0.00 O +ATOM 170 N ALA B 2 5.907 1.659 -0.133 1.00 0.00 N +ATOM 171 H ALA B 2 5.792 1.198 -1.030 1.00 0.00 H +ATOM 172 CA ALA B 2 6.639 0.995 0.979 1.00 0.00 C +ATOM 173 HA ALA B 2 6.153 1.287 1.874 1.00 0.00 H +ATOM 174 CB ALA B 2 6.400 -0.547 0.876 1.00 0.00 C +ATOM 175 HB1 ALA B 2 7.098 -0.944 0.127 1.00 0.00 H +ATOM 176 HB2 ALA B 2 6.682 -0.977 1.877 1.00 0.00 H +ATOM 177 HB3 ALA B 2 5.355 -0.770 0.629 1.00 0.00 H +ATOM 178 C ALA B 2 8.119 1.296 0.962 1.00 0.00 C +ATOM 179 O ALA B 2 8.639 1.668 2.024 1.00 0.00 O +HETATM 180 N PTR B 3 8.827 1.062 -0.160 1.00 0.00 N +HETATM 181 H PTR B 3 8.358 0.717 -0.957 1.00 0.00 H +HETATM 182 CA PTR B 3 10.392 1.180 -0.072 1.00 0.00 C +HETATM 183 HA PTR B 3 10.687 2.085 0.510 1.00 0.00 H +HETATM 184 CB PTR B 3 10.928 -0.098 0.575 1.00 0.00 C +HETATM 185 HB2 PTR B 3 10.217 -0.644 1.289 1.00 0.00 H +HETATM 186 HB3 PTR B 3 11.115 -0.893 -0.155 1.00 0.00 H +HETATM 187 CG PTR B 3 12.143 0.100 1.397 1.00 0.00 C +HETATM 188 CD1 PTR B 3 13.356 -0.189 0.813 1.00 0.00 C +HETATM 189 HD1 PTR B 3 13.439 -0.556 -0.184 1.00 0.00 H +HETATM 190 CE1 PTR B 3 14.549 -0.085 1.560 1.00 0.00 C +HETATM 191 HE1 PTR B 3 15.452 -0.424 1.172 1.00 0.00 H +HETATM 192 CZ PTR B 3 14.540 0.233 2.933 1.00 0.00 C +HETATM 193 CE2 PTR B 3 13.312 0.726 3.408 1.00 0.00 C +HETATM 194 HE2 PTR B 3 13.504 1.159 4.338 1.00 0.00 H +HETATM 195 CD2 PTR B 3 12.123 0.726 2.652 1.00 0.00 C +HETATM 196 HD2 PTR B 3 11.227 1.261 2.996 1.00 0.00 H +HETATM 197 OH PTR B 3 15.657 0.641 3.573 1.00 0.00 O +HETATM 198 P PTR B 3 16.432 -0.380 4.524 1.00 0.00 P +HETATM 199 O1P PTR B 3 15.635 -1.616 4.486 1.00 0.00 O +HETATM 200 O2P PTR B 3 17.792 -0.483 3.976 1.00 0.00 O +HETATM 201 O3P PTR B 3 16.416 0.359 5.831 1.00 0.00 O +HETATM 202 C PTR B 3 11.066 1.545 -1.489 1.00 0.00 C +HETATM 203 O PTR B 3 12.135 2.156 -1.543 1.00 0.00 O +HETATM 204 N S1P B 4 10.426 1.249 -2.594 1.00 0.00 N +HETATM 205 H S1P B 4 9.612 0.747 -2.489 1.00 0.00 H +HETATM 206 CA S1P B 4 10.814 1.483 -3.974 1.00 0.00 C +HETATM 207 HA S1P B 4 11.500 2.328 -4.005 1.00 0.00 H +HETATM 208 CB S1P B 4 11.478 0.187 -4.532 1.00 0.00 C +HETATM 209 HB2 S1P B 4 11.196 -0.711 -3.984 1.00 0.00 H +HETATM 210 HB3 S1P B 4 11.180 0.059 -5.531 1.00 0.00 H +HETATM 211 OG S1P B 4 12.877 0.241 -4.525 1.00 0.00 O +HETATM 212 P S1P B 4 13.823 -0.652 -5.534 1.00 0.00 P +HETATM 213 O1P S1P B 4 13.093 -0.790 -6.939 1.00 0.00 O +HETATM 214 O2P S1P B 4 15.078 -0.015 -5.928 1.00 0.00 O +HETATM 215 O3P S1P B 4 13.894 -2.037 -5.047 1.00 0.00 O +HETATM 216 H1P S1P B 4 13.508 -0.183 -7.592 1.00 0.00 H +HETATM 217 C S1P B 4 9.688 1.906 -4.970 1.00 0.00 C +HETATM 218 O S1P B 4 9.995 2.194 -6.137 1.00 0.00 O +HETATM 219 N SEP B 5 8.362 2.006 -4.602 1.00 0.00 N +HETATM 220 H SEP B 5 8.089 1.676 -3.647 1.00 0.00 H +HETATM 221 CA SEP B 5 7.137 2.209 -5.456 1.00 0.00 C +HETATM 222 HA SEP B 5 7.535 2.445 -6.500 1.00 0.00 H +HETATM 223 CB SEP B 5 6.498 0.858 -5.736 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.694 0.934 -6.499 1.00 0.00 H +HETATM 225 HB3 SEP B 5 7.300 0.283 -6.303 1.00 0.00 H +HETATM 226 OG SEP B 5 6.051 -0.115 -4.778 1.00 0.00 O +HETATM 227 P SEP B 5 6.069 0.002 -3.118 1.00 0.00 P +HETATM 228 O1P SEP B 5 7.452 0.164 -2.707 1.00 0.00 O +HETATM 229 O2P SEP B 5 5.138 1.138 -2.892 1.00 0.00 O +HETATM 230 O3P SEP B 5 5.442 -1.243 -2.692 1.00 0.00 O +HETATM 231 C SEP B 5 6.240 3.360 -5.007 1.00 0.00 C +HETATM 232 O SEP B 5 6.268 4.050 -3.967 1.00 0.00 O +HETATM 233 N T1P B 6 5.476 3.694 -6.025 1.00 0.00 N +HETATM 234 H T1P B 6 5.477 3.046 -6.766 1.00 0.00 H +HETATM 235 CA T1P B 6 4.740 4.976 -6.197 1.00 0.00 C +HETATM 236 HA T1P B 6 4.404 5.256 -5.163 1.00 0.00 H +HETATM 237 CB T1P B 6 5.607 6.186 -6.678 1.00 0.00 C +HETATM 238 HB T1P B 6 6.341 6.363 -5.840 1.00 0.00 H +HETATM 239 CG2 T1P B 6 6.341 5.871 -7.995 1.00 0.00 C +HETATM 240 HG21 T1P B 6 5.801 6.245 -8.827 1.00 0.00 H +HETATM 241 HG22 T1P B 6 6.550 4.801 -8.096 1.00 0.00 H +HETATM 242 HG23 T1P B 6 7.229 6.443 -7.961 1.00 0.00 H +HETATM 243 OG1 T1P B 6 4.873 7.431 -6.826 1.00 0.00 O +HETATM 244 P T1P B 6 5.621 8.883 -7.048 1.00 0.00 P +HETATM 245 O1P T1P B 6 4.542 10.013 -6.616 1.00 0.00 O +HETATM 246 O2P T1P B 6 5.806 9.264 -8.430 1.00 0.00 O +HETATM 247 O3P T1P B 6 6.735 9.086 -6.028 1.00 0.00 O +HETATM 248 H1P T1P B 6 3.687 10.049 -7.097 1.00 0.00 H +HETATM 249 C T1P B 6 3.384 4.686 -6.891 1.00 0.00 C +HETATM 250 O T1P B 6 2.531 4.055 -6.286 1.00 0.00 O +HETATM 251 N TPO B 7 3.279 5.044 -8.159 1.00 0.00 N +HETATM 252 H TPO B 7 4.060 5.451 -8.621 1.00 0.00 H +HETATM 253 CA TPO B 7 1.969 4.954 -8.982 1.00 0.00 C +HETATM 254 HA TPO B 7 2.145 5.569 -9.819 1.00 0.00 H +HETATM 255 CB TPO B 7 1.661 3.501 -9.548 1.00 0.00 C +HETATM 256 HB TPO B 7 2.580 3.065 -9.545 1.00 0.00 H +HETATM 257 CG2 TPO B 7 0.750 2.625 -8.671 1.00 0.00 C +HETATM 258 HG21 TPO B 7 1.149 2.441 -7.696 1.00 0.00 H +HETATM 259 HG22 TPO B 7 0.631 1.704 -9.180 1.00 0.00 H +HETATM 260 HG23 TPO B 7 -0.189 3.179 -8.577 1.00 0.00 H +HETATM 261 OG1 TPO B 7 1.093 3.462 -10.785 1.00 0.00 O +HETATM 262 P TPO B 7 1.835 3.772 -12.136 1.00 0.00 P +HETATM 263 O1P TPO B 7 1.457 2.531 -12.928 1.00 0.00 O +HETATM 264 O2P TPO B 7 1.178 4.979 -12.715 1.00 0.00 O +HETATM 265 O3P TPO B 7 3.318 3.827 -11.922 1.00 0.00 O +HETATM 266 C TPO B 7 0.636 5.662 -8.435 1.00 0.00 C +HETATM 267 O TPO B 7 0.167 6.616 -9.041 1.00 0.00 O +HETATM 268 N Y1P B 8 0.189 5.314 -7.215 1.00 0.00 N +HETATM 269 H Y1P B 8 0.722 4.532 -6.750 1.00 0.00 H +HETATM 270 CA Y1P B 8 -0.941 5.878 -6.515 1.00 0.00 C +HETATM 271 HA Y1P B 8 -1.012 6.884 -6.826 1.00 0.00 H +HETATM 272 CB Y1P B 8 -2.253 5.234 -6.992 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 -2.183 4.920 -8.047 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 -2.493 4.336 -6.392 1.00 0.00 H +HETATM 275 CG Y1P B 8 -3.506 6.120 -6.877 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 -3.692 6.994 -7.989 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 -2.942 7.056 -8.744 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 -4.871 7.776 -8.084 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 -4.994 8.486 -8.834 1.00 0.00 H +HETATM 280 CZ Y1P B 8 -5.983 7.464 -7.161 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 -5.866 6.395 -6.260 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 -6.688 6.126 -5.663 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 -4.627 5.683 -6.104 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 -4.543 5.037 -5.229 1.00 0.00 H +HETATM 285 OG Y1P B 8 -7.184 7.937 -7.309 1.00 0.00 O +HETATM 286 P Y1P B 8 -7.809 8.776 -8.644 1.00 0.00 P +HETATM 287 O1P Y1P B 8 -9.471 8.883 -8.456 1.00 0.00 O +HETATM 288 O2P Y1P B 8 -7.659 8.036 -9.933 1.00 0.00 O +HETATM 289 O3P Y1P B 8 -7.223 10.135 -8.632 1.00 0.00 O +HETATM 290 H1P Y1P B 8 -9.891 8.028 -8.528 1.00 0.00 H +HETATM 291 C Y1P B 8 -0.800 5.913 -5.017 1.00 0.00 C +HETATM 292 O Y1P B 8 -1.489 6.643 -4.319 1.00 0.00 O +ATOM 293 N ALA B 9 0.139 5.136 -4.432 1.00 0.00 N +ATOM 294 H ALA B 9 0.650 4.528 -5.061 1.00 0.00 H +ATOM 295 CA ALA B 9 0.071 4.891 -2.926 1.00 0.00 C +ATOM 296 HA ALA B 9 -0.968 5.017 -2.530 1.00 0.00 H +ATOM 297 CB ALA B 9 0.311 3.451 -2.637 1.00 0.00 C +ATOM 298 HB1 ALA B 9 1.154 3.139 -3.283 1.00 0.00 H +ATOM 299 HB2 ALA B 9 0.518 3.222 -1.612 1.00 0.00 H +ATOM 300 HB3 ALA B 9 -0.521 2.787 -2.920 1.00 0.00 H +ATOM 301 C ALA B 9 0.955 5.859 -2.204 1.00 0.00 C +ATOM 302 O ALA B 9 2.085 5.456 -1.943 1.00 0.00 O +ATOM 303 N ALA B 10 0.431 7.081 -1.944 1.00 0.00 N +ATOM 304 H ALA B 10 -0.527 7.221 -2.224 1.00 0.00 H +ATOM 305 CA ALA B 10 1.150 8.273 -1.417 1.00 0.00 C +ATOM 306 HA ALA B 10 1.893 7.898 -0.740 1.00 0.00 H +ATOM 307 CB ALA B 10 1.929 8.920 -2.560 1.00 0.00 C +ATOM 308 HB1 ALA B 10 1.295 9.025 -3.397 1.00 0.00 H +ATOM 309 HB2 ALA B 10 2.271 9.915 -2.238 1.00 0.00 H +ATOM 310 HB3 ALA B 10 2.835 8.384 -2.747 1.00 0.00 H +ATOM 311 C ALA B 10 0.270 9.229 -0.577 1.00 0.00 C +ATOM 312 O ALA B 10 -0.938 9.035 -0.617 1.00 0.00 O +ATOM 313 OXT ALA B 10 0.788 10.184 0.091 1.00 0.00 O +TER 314 ALA B 10 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -3.991 -7.303 5.041 1.00 0.00 N +ATOM 2 H ALA A 1 -3.951 -7.185 6.078 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.690 -7.964 4.776 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.254 -6.363 4.680 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.650 -7.748 4.465 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.918 -6.938 4.689 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.260 -9.038 5.181 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.887 -9.880 4.838 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.222 -9.230 4.956 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.392 -8.856 6.291 1.00 0.00 H +ATOM 11 C ALA A 1 -2.632 -7.743 3.016 1.00 0.00 C +ATOM 12 O ALA A 1 -2.631 -8.779 2.440 1.00 0.00 O +ATOM 13 N ALA A 2 -2.498 -6.577 2.418 1.00 0.00 N +ATOM 14 H ALA A 2 -2.506 -5.688 2.984 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.257 -6.197 1.020 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.435 -5.107 0.984 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.752 -6.319 0.681 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.396 -7.360 0.473 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.522 -5.753 -0.222 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.113 -5.848 1.408 1.00 0.00 H +ATOM 21 C ALA A 2 -3.162 -6.764 -0.141 1.00 0.00 C +ATOM 22 O ALA A 2 -3.401 -6.087 -1.113 1.00 0.00 O +HETATM 23 N PTR A 3 -3.484 -8.093 -0.134 1.00 0.00 N +HETATM 24 H PTR A 3 -3.085 -8.760 0.539 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.250 -8.740 -1.248 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.787 -8.478 -2.217 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.377 -10.332 -1.079 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -4.679 -10.607 -0.009 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -5.161 -10.663 -1.737 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.126 -11.211 -1.383 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -3.021 -11.804 -2.604 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -3.166 -11.207 -3.459 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -2.389 -13.035 -2.698 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -2.355 -13.530 -3.704 1.00 0.00 H +HETATM 35 CZ PTR A 3 -1.680 -13.619 -1.673 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.533 -12.831 -0.526 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.823 -13.089 0.209 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.324 -11.651 -0.354 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -2.135 -11.030 0.533 1.00 0.00 H +HETATM 40 OH PTR A 3 -0.746 -14.513 -2.011 1.00 0.00 O +HETATM 41 P PTR A 3 -0.932 -16.137 -1.826 1.00 0.00 P +HETATM 42 O1P PTR A 3 -2.337 -16.369 -1.493 1.00 0.00 O +HETATM 43 O2P PTR A 3 -0.373 -16.689 -3.065 1.00 0.00 O +HETATM 44 O3P PTR A 3 0.013 -16.405 -0.712 1.00 0.00 O +HETATM 45 C PTR A 3 -5.712 -8.227 -1.442 1.00 0.00 C +HETATM 46 O PTR A 3 -6.179 -7.870 -2.545 1.00 0.00 O +HETATM 47 N S1P A 4 -6.500 -8.266 -0.331 1.00 0.00 N +HETATM 48 H S1P A 4 -6.113 -8.617 0.516 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.861 -7.683 -0.252 1.00 0.00 C +HETATM 50 HA S1P A 4 -7.866 -6.996 -1.113 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.999 -8.664 -0.670 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.584 -9.707 -0.596 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.714 -8.711 0.088 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.622 -8.431 -1.949 1.00 0.00 O +HETATM 55 P S1P A 4 -10.613 -9.473 -2.632 1.00 0.00 P +HETATM 56 O1P S1P A 4 -9.782 -10.757 -3.116 1.00 0.00 O +HETATM 57 O2P S1P A 4 -11.636 -9.911 -1.589 1.00 0.00 O +HETATM 58 O3P S1P A 4 -11.209 -8.862 -3.838 1.00 0.00 O +HETATM 59 H1P S1P A 4 -9.406 -11.280 -2.400 1.00 0.00 H +HETATM 60 C S1P A 4 -8.362 -6.845 0.985 1.00 0.00 C +HETATM 61 O S1P A 4 -9.529 -6.460 1.067 1.00 0.00 O +HETATM 62 N SEP A 5 -7.402 -6.550 1.865 1.00 0.00 N +HETATM 63 H SEP A 5 -6.429 -6.913 1.704 1.00 0.00 H +HETATM 64 CA SEP A 5 -7.612 -5.836 3.204 1.00 0.00 C +HETATM 65 HA SEP A 5 -8.374 -5.071 3.068 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.885 -6.907 4.395 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -8.039 -6.323 5.269 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.768 -7.498 4.084 1.00 0.00 H +HETATM 69 OG SEP A 5 -6.851 -7.842 4.573 1.00 0.00 O +HETATM 70 P SEP A 5 -6.947 -9.021 5.620 1.00 0.00 P +HETATM 71 O1P SEP A 5 -5.630 -9.647 5.439 1.00 0.00 O +HETATM 72 O2P SEP A 5 -7.058 -8.396 6.924 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.144 -9.797 5.170 1.00 0.00 O +HETATM 74 C SEP A 5 -6.350 -5.036 3.554 1.00 0.00 C +HETATM 75 O SEP A 5 -5.298 -5.424 3.179 1.00 0.00 O +HETATM 76 N T1P A 6 -6.458 -3.980 4.347 1.00 0.00 N +HETATM 77 H T1P A 6 -7.392 -3.804 4.682 1.00 0.00 H +HETATM 78 CA T1P A 6 -5.420 -3.415 5.285 1.00 0.00 C +HETATM 79 HA T1P A 6 -5.051 -4.145 5.998 1.00 0.00 H +HETATM 80 CB T1P A 6 -4.084 -2.926 4.522 1.00 0.00 C +HETATM 81 HB T1P A 6 -3.873 -3.601 3.709 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -4.066 -1.498 3.873 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -3.349 -1.461 3.052 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -3.785 -0.826 4.707 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -5.033 -1.146 3.608 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -2.873 -2.935 5.324 1.00 0.00 O +HETATM 87 P T1P A 6 -1.978 -4.235 5.489 1.00 0.00 P +HETATM 88 O1P T1P A 6 -0.640 -3.882 6.274 1.00 0.00 O +HETATM 89 O2P T1P A 6 -1.526 -4.596 4.149 1.00 0.00 O +HETATM 90 O3P T1P A 6 -2.614 -5.221 6.334 1.00 0.00 O +HETATM 91 H1P T1P A 6 0.008 -3.340 5.830 1.00 0.00 H +HETATM 92 C T1P A 6 -5.923 -2.209 6.196 1.00 0.00 C +HETATM 93 O T1P A 6 -5.852 -2.235 7.425 1.00 0.00 O +HETATM 94 N TPO A 7 -6.759 -1.350 5.551 1.00 0.00 N +HETATM 95 H TPO A 7 -6.673 -1.448 4.542 1.00 0.00 H +HETATM 96 CA TPO A 7 -7.412 -0.063 6.038 1.00 0.00 C +HETATM 97 HA TPO A 7 -7.689 0.381 5.115 1.00 0.00 H +HETATM 98 CB TPO A 7 -8.737 -0.209 6.805 1.00 0.00 C +HETATM 99 HB TPO A 7 -9.247 -1.082 6.477 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -8.492 -0.437 8.307 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -9.360 -0.419 8.847 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -7.732 0.281 8.698 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -8.066 -1.463 8.321 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -9.615 0.841 6.551 1.00 0.00 O +HETATM 105 P TPO A 7 -11.187 0.907 7.024 1.00 0.00 P +HETATM 106 O1P TPO A 7 -11.588 -0.450 7.436 1.00 0.00 O +HETATM 107 O2P TPO A 7 -11.226 1.942 8.041 1.00 0.00 O +HETATM 108 O3P TPO A 7 -11.875 1.323 5.778 1.00 0.00 O +HETATM 109 C TPO A 7 -6.519 1.085 6.681 1.00 0.00 C +HETATM 110 O TPO A 7 -5.444 0.788 7.246 1.00 0.00 O +HETATM 111 N Y1P A 8 -6.771 2.369 6.430 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.551 2.543 5.890 1.00 0.00 H +HETATM 113 CA Y1P A 8 -6.058 3.676 6.747 1.00 0.00 C +HETATM 114 HA Y1P A 8 -6.387 4.386 5.994 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.729 4.262 8.007 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.810 4.206 7.959 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.466 3.649 8.799 1.00 0.00 H +HETATM 118 CG Y1P A 8 -6.356 5.679 8.484 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -6.801 6.002 9.809 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -6.884 5.252 10.573 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -7.196 7.338 10.085 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -7.518 7.787 11.009 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.100 8.336 9.037 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.475 8.010 7.839 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -6.313 8.803 7.143 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.059 6.719 7.566 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.490 6.486 6.679 1.00 0.00 H +HETATM 128 OG Y1P A 8 -7.482 9.611 9.227 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.311 10.413 10.580 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -7.591 12.021 10.233 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.880 10.250 11.013 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -8.372 10.055 11.538 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -6.916 12.490 9.711 1.00 0.00 H +HETATM 134 C Y1P A 8 -4.456 3.723 6.914 1.00 0.00 C +HETATM 135 O Y1P A 8 -3.795 4.259 6.011 1.00 0.00 O +ATOM 136 N ALA A 9 -3.969 3.385 8.169 1.00 0.00 N +ATOM 137 H ALA A 9 -4.521 2.937 8.831 1.00 0.00 H +ATOM 138 CA ALA A 9 -2.592 3.343 8.584 1.00 0.00 C +ATOM 139 HA ALA A 9 -2.013 2.650 7.974 1.00 0.00 H +ATOM 140 CB ALA A 9 -2.033 4.701 8.526 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -2.631 5.356 9.159 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -1.023 4.634 8.804 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -2.115 5.212 7.574 1.00 0.00 H +ATOM 144 C ALA A 9 -2.447 2.876 10.058 1.00 0.00 C +ATOM 145 O ALA A 9 -3.472 2.572 10.678 1.00 0.00 O +ATOM 146 N ALA A 10 -1.198 2.827 10.545 1.00 0.00 N +ATOM 147 H ALA A 10 -0.441 3.236 9.929 1.00 0.00 H +ATOM 148 CA ALA A 10 -0.796 2.122 11.767 1.00 0.00 C +ATOM 149 HA ALA A 10 -1.647 1.998 12.454 1.00 0.00 H +ATOM 150 CB ALA A 10 -0.399 0.686 11.340 1.00 0.00 C +ATOM 151 HB1 ALA A 10 0.183 0.812 10.504 1.00 0.00 H +ATOM 152 HB2 ALA A 10 0.160 0.196 12.172 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -1.293 0.189 11.038 1.00 0.00 H +ATOM 154 C ALA A 10 0.395 2.811 12.619 1.00 0.00 C +ATOM 155 O ALA A 10 1.060 3.683 12.008 1.00 0.00 O +ATOM 156 OXT ALA A 10 0.552 2.523 13.845 1.00 0.00 O +TER 157 ALA A 10 +ATOM 158 N ALA B 1 4.166 3.748 -2.049 1.00 0.00 N +ATOM 159 H ALA B 1 4.899 4.501 -2.102 1.00 0.00 H +ATOM 160 H2 ALA B 1 3.299 3.938 -2.521 1.00 0.00 H +ATOM 161 H3 ALA B 1 4.628 2.997 -2.459 1.00 0.00 H +ATOM 162 CA ALA B 1 3.692 3.379 -0.681 1.00 0.00 C +ATOM 163 HA ALA B 1 3.338 4.357 -0.262 1.00 0.00 H +ATOM 164 CB ALA B 1 2.524 2.359 -0.603 1.00 0.00 C +ATOM 165 HB1 ALA B 1 1.766 2.560 -1.375 1.00 0.00 H +ATOM 166 HB2 ALA B 1 2.903 1.332 -0.764 1.00 0.00 H +ATOM 167 HB3 ALA B 1 2.051 2.507 0.391 1.00 0.00 H +ATOM 168 C ALA B 1 4.938 3.014 0.194 1.00 0.00 C +ATOM 169 O ALA B 1 5.205 3.848 1.080 1.00 0.00 O +ATOM 170 N ALA B 2 5.740 1.997 -0.071 1.00 0.00 N +ATOM 171 H ALA B 2 5.465 1.409 -0.881 1.00 0.00 H +ATOM 172 CA ALA B 2 6.647 1.485 0.913 1.00 0.00 C +ATOM 173 HA ALA B 2 6.318 1.941 1.828 1.00 0.00 H +ATOM 174 CB ALA B 2 6.285 0.018 1.120 1.00 0.00 C +ATOM 175 HB1 ALA B 2 6.374 -0.539 0.194 1.00 0.00 H +ATOM 176 HB2 ALA B 2 6.823 -0.495 1.948 1.00 0.00 H +ATOM 177 HB3 ALA B 2 5.176 -0.102 1.385 1.00 0.00 H +ATOM 178 C ALA B 2 8.209 1.727 0.714 1.00 0.00 C +ATOM 179 O ALA B 2 8.807 2.457 1.472 1.00 0.00 O +HETATM 180 N PTR B 3 8.838 1.064 -0.279 1.00 0.00 N +HETATM 181 H PTR B 3 8.299 0.515 -0.961 1.00 0.00 H +HETATM 182 CA PTR B 3 10.346 1.054 -0.375 1.00 0.00 C +HETATM 183 HA PTR B 3 10.622 2.055 0.048 1.00 0.00 H +HETATM 184 CB PTR B 3 10.816 -0.138 0.515 1.00 0.00 C +HETATM 185 HB2 PTR B 3 10.014 -0.312 1.187 1.00 0.00 H +HETATM 186 HB3 PTR B 3 10.704 -1.080 -0.051 1.00 0.00 H +HETATM 187 CG PTR B 3 12.096 -0.022 1.289 1.00 0.00 C +HETATM 188 CD1 PTR B 3 13.341 -0.342 0.805 1.00 0.00 C +HETATM 189 HD1 PTR B 3 13.410 -0.673 -0.263 1.00 0.00 H +HETATM 190 CE1 PTR B 3 14.506 -0.238 1.563 1.00 0.00 C +HETATM 191 HE1 PTR B 3 15.478 -0.443 1.195 1.00 0.00 H +HETATM 192 CZ PTR B 3 14.477 0.251 2.902 1.00 0.00 C +HETATM 193 CE2 PTR B 3 13.286 0.945 3.271 1.00 0.00 C +HETATM 194 HE2 PTR B 3 13.296 1.621 4.041 1.00 0.00 H +HETATM 195 CD2 PTR B 3 12.114 0.812 2.447 1.00 0.00 C +HETATM 196 HD2 PTR B 3 11.242 1.409 2.561 1.00 0.00 H +HETATM 197 OH PTR B 3 15.615 0.582 3.382 1.00 0.00 O +HETATM 198 P PTR B 3 16.377 -0.268 4.486 1.00 0.00 P +HETATM 199 O1P PTR B 3 15.499 -1.375 4.922 1.00 0.00 O +HETATM 200 O2P PTR B 3 17.589 -0.767 3.767 1.00 0.00 O +HETATM 201 O3P PTR B 3 16.606 0.701 5.589 1.00 0.00 O +HETATM 202 C PTR B 3 10.967 1.090 -1.849 1.00 0.00 C +HETATM 203 O PTR B 3 12.093 1.547 -1.945 1.00 0.00 O +HETATM 204 N S1P B 4 10.164 0.874 -2.917 1.00 0.00 N +HETATM 205 H S1P B 4 9.219 0.476 -2.812 1.00 0.00 H +HETATM 206 CA S1P B 4 10.511 1.168 -4.363 1.00 0.00 C +HETATM 207 HA S1P B 4 11.194 2.064 -4.407 1.00 0.00 H +HETATM 208 CB S1P B 4 11.293 -0.055 -5.041 1.00 0.00 C +HETATM 209 HB2 S1P B 4 10.861 -1.040 -4.795 1.00 0.00 H +HETATM 210 HB3 S1P B 4 10.928 0.089 -6.053 1.00 0.00 H +HETATM 211 OG S1P B 4 12.738 -0.113 -4.996 1.00 0.00 O +HETATM 212 P S1P B 4 13.630 -0.873 -6.077 1.00 0.00 P +HETATM 213 O1P S1P B 4 13.018 -0.702 -7.533 1.00 0.00 O +HETATM 214 O2P S1P B 4 14.960 -0.310 -6.138 1.00 0.00 O +HETATM 215 O3P S1P B 4 13.581 -2.299 -5.859 1.00 0.00 O +HETATM 216 H1P S1P B 4 13.610 -0.253 -8.147 1.00 0.00 H +HETATM 217 C S1P B 4 9.354 1.710 -5.316 1.00 0.00 C +HETATM 218 O S1P B 4 9.514 1.837 -6.531 1.00 0.00 O +HETATM 219 N SEP B 5 8.231 2.047 -4.743 1.00 0.00 N +HETATM 220 H SEP B 5 8.114 1.976 -3.751 1.00 0.00 H +HETATM 221 CA SEP B 5 6.907 2.133 -5.442 1.00 0.00 C +HETATM 222 HA SEP B 5 7.221 2.361 -6.490 1.00 0.00 H +HETATM 223 CB SEP B 5 6.214 0.676 -5.655 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.444 0.739 -6.452 1.00 0.00 H +HETATM 225 HB3 SEP B 5 6.998 0.078 -6.000 1.00 0.00 H +HETATM 226 OG SEP B 5 5.783 -0.166 -4.560 1.00 0.00 O +HETATM 227 P SEP B 5 5.825 0.171 -2.975 1.00 0.00 P +HETATM 228 O1P SEP B 5 7.241 0.376 -2.654 1.00 0.00 O +HETATM 229 O2P SEP B 5 4.887 1.282 -2.723 1.00 0.00 O +HETATM 230 O3P SEP B 5 5.378 -1.103 -2.436 1.00 0.00 O +HETATM 231 C SEP B 5 5.983 3.290 -5.068 1.00 0.00 C +HETATM 232 O SEP B 5 6.084 3.935 -4.075 1.00 0.00 O +HETATM 233 N T1P B 6 5.197 3.683 -6.066 1.00 0.00 N +HETATM 234 H T1P B 6 5.114 3.077 -6.883 1.00 0.00 H +HETATM 235 CA T1P B 6 4.616 5.067 -6.301 1.00 0.00 C +HETATM 236 HA T1P B 6 4.491 5.517 -5.326 1.00 0.00 H +HETATM 237 CB T1P B 6 5.705 5.950 -6.939 1.00 0.00 C +HETATM 238 HB T1P B 6 6.565 5.978 -6.270 1.00 0.00 H +HETATM 239 CG2 T1P B 6 6.204 5.364 -8.264 1.00 0.00 C +HETATM 240 HG21 T1P B 6 6.904 5.997 -8.754 1.00 0.00 H +HETATM 241 HG22 T1P B 6 5.329 5.147 -8.941 1.00 0.00 H +HETATM 242 HG23 T1P B 6 6.596 4.382 -8.073 1.00 0.00 H +HETATM 243 OG1 T1P B 6 5.349 7.344 -7.156 1.00 0.00 O +HETATM 244 P T1P B 6 6.416 8.584 -7.132 1.00 0.00 P +HETATM 245 O1P T1P B 6 5.637 9.870 -7.739 1.00 0.00 O +HETATM 246 O2P T1P B 6 7.388 8.393 -8.190 1.00 0.00 O +HETATM 247 O3P T1P B 6 6.826 8.863 -5.709 1.00 0.00 O +HETATM 248 H1P T1P B 6 5.341 9.695 -8.640 1.00 0.00 H +HETATM 249 C T1P B 6 3.194 4.997 -6.946 1.00 0.00 C +HETATM 250 O T1P B 6 2.260 4.499 -6.295 1.00 0.00 O +HETATM 251 N TPO B 7 3.046 5.513 -8.184 1.00 0.00 N +HETATM 252 H TPO B 7 3.815 6.112 -8.567 1.00 0.00 H +HETATM 253 CA TPO B 7 1.811 5.557 -9.065 1.00 0.00 C +HETATM 254 HA TPO B 7 1.998 6.249 -9.879 1.00 0.00 H +HETATM 255 CB TPO B 7 1.504 4.207 -9.837 1.00 0.00 C +HETATM 256 HB TPO B 7 2.385 3.612 -9.909 1.00 0.00 H +HETATM 257 CG2 TPO B 7 0.467 3.290 -9.072 1.00 0.00 C +HETATM 258 HG21 TPO B 7 0.793 3.309 -8.071 1.00 0.00 H +HETATM 259 HG22 TPO B 7 0.288 2.365 -9.534 1.00 0.00 H +HETATM 260 HG23 TPO B 7 -0.491 3.752 -9.035 1.00 0.00 H +HETATM 261 OG1 TPO B 7 1.040 4.105 -11.242 1.00 0.00 O +HETATM 262 P TPO B 7 1.818 4.639 -12.487 1.00 0.00 P +HETATM 263 O1P TPO B 7 2.159 3.356 -13.139 1.00 0.00 O +HETATM 264 O2P TPO B 7 0.722 5.424 -13.213 1.00 0.00 O +HETATM 265 O3P TPO B 7 2.987 5.341 -12.001 1.00 0.00 O +HETATM 266 C TPO B 7 0.539 6.246 -8.572 1.00 0.00 C +HETATM 267 O TPO B 7 0.063 7.133 -9.203 1.00 0.00 O +HETATM 268 N Y1P B 8 0.060 5.947 -7.337 1.00 0.00 N +HETATM 269 H Y1P B 8 0.619 5.252 -6.837 1.00 0.00 H +HETATM 270 CA Y1P B 8 -1.301 6.254 -6.845 1.00 0.00 C +HETATM 271 HA Y1P B 8 -1.334 7.350 -6.950 1.00 0.00 H +HETATM 272 CB Y1P B 8 -2.409 5.597 -7.719 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 -2.096 5.479 -8.759 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 -2.645 4.594 -7.392 1.00 0.00 H +HETATM 275 CG Y1P B 8 -3.769 6.363 -7.796 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 -3.843 7.461 -8.673 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 -3.002 7.645 -9.384 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 -4.975 8.309 -8.604 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 -5.092 9.174 -9.176 1.00 0.00 H +HETATM 280 CZ Y1P B 8 -6.005 8.120 -7.639 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 -5.939 6.971 -6.819 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 -6.621 6.801 -6.083 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 -4.772 6.158 -6.782 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 -4.707 5.370 -6.067 1.00 0.00 H +HETATM 285 OG Y1P B 8 -7.145 8.878 -7.571 1.00 0.00 O +HETATM 286 P Y1P B 8 -8.014 9.228 -8.909 1.00 0.00 P +HETATM 287 O1P Y1P B 8 -9.421 9.785 -8.438 1.00 0.00 O +HETATM 288 O2P Y1P B 8 -8.294 7.983 -9.665 1.00 0.00 O +HETATM 289 O3P Y1P B 8 -7.370 10.302 -9.679 1.00 0.00 O +HETATM 290 H1P Y1P B 8 -9.901 9.126 -7.916 1.00 0.00 H +HETATM 291 C Y1P B 8 -1.529 6.056 -5.277 1.00 0.00 C +HETATM 292 O Y1P B 8 -2.628 6.174 -4.688 1.00 0.00 O +ATOM 293 N ALA B 9 -0.437 5.695 -4.596 1.00 0.00 N +ATOM 294 H ALA B 9 0.429 5.861 -5.104 1.00 0.00 H +ATOM 295 CA ALA B 9 -0.418 5.421 -3.139 1.00 0.00 C +ATOM 296 HA ALA B 9 -1.410 5.703 -2.737 1.00 0.00 H +ATOM 297 CB ALA B 9 -0.430 3.940 -2.847 1.00 0.00 C +ATOM 298 HB1 ALA B 9 0.511 3.471 -2.962 1.00 0.00 H +ATOM 299 HB2 ALA B 9 -0.749 3.824 -1.814 1.00 0.00 H +ATOM 300 HB3 ALA B 9 -1.206 3.490 -3.454 1.00 0.00 H +ATOM 301 C ALA B 9 0.664 6.276 -2.448 1.00 0.00 C +ATOM 302 O ALA B 9 1.688 5.710 -1.928 1.00 0.00 O +ATOM 303 N ALA B 10 0.484 7.597 -2.495 1.00 0.00 N +ATOM 304 H ALA B 10 -0.394 7.925 -2.862 1.00 0.00 H +ATOM 305 CA ALA B 10 1.107 8.547 -1.558 1.00 0.00 C +ATOM 306 HA ALA B 10 1.309 8.143 -0.544 1.00 0.00 H +ATOM 307 CB ALA B 10 2.494 8.855 -2.199 1.00 0.00 C +ATOM 308 HB1 ALA B 10 2.247 9.047 -3.318 1.00 0.00 H +ATOM 309 HB2 ALA B 10 2.954 9.769 -1.806 1.00 0.00 H +ATOM 310 HB3 ALA B 10 3.135 7.999 -2.066 1.00 0.00 H +ATOM 311 C ALA B 10 0.276 9.815 -1.348 1.00 0.00 C +ATOM 312 O ALA B 10 -0.870 9.964 -1.844 1.00 0.00 O +ATOM 313 OXT ALA B 10 0.872 10.751 -0.735 1.00 0.00 O +TER 314 ALA B 10 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -3.732 -7.291 5.137 1.00 0.00 N +ATOM 2 H ALA A 1 -3.698 -6.730 5.920 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.441 -8.052 5.190 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.053 -6.645 4.395 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.402 -7.760 4.746 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.702 -7.106 5.136 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.110 -9.100 5.359 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.673 -9.851 4.846 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.055 -9.233 5.256 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.374 -9.085 6.430 1.00 0.00 H +ATOM 11 C ALA A 1 -2.293 -7.817 3.221 1.00 0.00 C +ATOM 12 O ALA A 1 -2.009 -8.894 2.719 1.00 0.00 O +ATOM 13 N ALA A 2 -2.649 -6.689 2.516 1.00 0.00 N +ATOM 14 H ALA A 2 -3.007 -5.903 3.007 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.355 -6.301 1.142 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.911 -5.342 0.970 1.00 0.00 H +ATOM 17 CB ALA A 2 -0.906 -5.873 1.013 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.249 -6.755 0.933 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.746 -5.266 0.127 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.517 -5.245 1.832 1.00 0.00 H +ATOM 21 C ALA A 2 -2.895 -7.105 -0.050 1.00 0.00 C +ATOM 22 O ALA A 2 -2.769 -6.635 -1.146 1.00 0.00 O +HETATM 23 N PTR A 3 -3.398 -8.329 0.157 1.00 0.00 N +HETATM 24 H PTR A 3 -3.210 -8.937 0.953 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.204 -8.941 -0.969 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.658 -8.808 -1.893 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.238 -10.477 -0.620 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -4.484 -10.607 0.429 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.984 -10.968 -1.248 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.069 -11.417 -0.996 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -2.882 -11.759 -2.343 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -3.106 -11.047 -3.120 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -2.284 -13.062 -2.661 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -2.240 -13.399 -3.620 1.00 0.00 H +HETATM 35 CZ PTR A 3 -1.809 -13.939 -1.679 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.736 -13.469 -0.344 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -1.175 -14.014 0.429 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.420 -12.197 -0.076 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -2.224 -11.733 0.918 1.00 0.00 H +HETATM 40 OH PTR A 3 -0.874 -14.751 -2.082 1.00 0.00 O +HETATM 41 P PTR A 3 -1.139 -16.248 -2.520 1.00 0.00 P +HETATM 42 O1P PTR A 3 -2.481 -16.512 -2.101 1.00 0.00 O +HETATM 43 O2P PTR A 3 -1.012 -16.279 -3.969 1.00 0.00 O +HETATM 44 O3P PTR A 3 -0.026 -16.980 -1.856 1.00 0.00 O +HETATM 45 C PTR A 3 -5.614 -8.157 -1.207 1.00 0.00 C +HETATM 46 O PTR A 3 -5.983 -7.792 -2.332 1.00 0.00 O +HETATM 47 N S1P A 4 -6.374 -7.779 -0.129 1.00 0.00 N +HETATM 48 H S1P A 4 -6.041 -7.998 0.755 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.639 -7.085 -0.163 1.00 0.00 C +HETATM 50 HA S1P A 4 -7.573 -6.357 -0.998 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.872 -8.023 -0.482 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.762 -8.962 0.044 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.704 -7.518 -0.054 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.210 -8.206 -1.876 1.00 0.00 O +HETATM 55 P S1P A 4 -10.542 -9.073 -2.307 1.00 0.00 P +HETATM 56 O1P S1P A 4 -10.259 -10.684 -2.207 1.00 0.00 O +HETATM 57 O2P S1P A 4 -11.485 -8.878 -1.182 1.00 0.00 O +HETATM 58 O3P S1P A 4 -11.131 -8.808 -3.672 1.00 0.00 O +HETATM 59 H1P S1P A 4 -9.974 -10.882 -1.334 1.00 0.00 H +HETATM 60 C S1P A 4 -7.938 -6.219 1.118 1.00 0.00 C +HETATM 61 O S1P A 4 -9.054 -5.812 1.313 1.00 0.00 O +HETATM 62 N SEP A 5 -6.977 -6.054 2.024 1.00 0.00 N +HETATM 63 H SEP A 5 -6.055 -6.379 1.747 1.00 0.00 H +HETATM 64 CA SEP A 5 -7.167 -5.620 3.391 1.00 0.00 C +HETATM 65 HA SEP A 5 -7.971 -4.957 3.473 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.511 -6.790 4.388 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -7.645 -6.443 5.467 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.556 -7.199 4.178 1.00 0.00 H +HETATM 69 OG SEP A 5 -6.528 -7.839 4.418 1.00 0.00 O +HETATM 70 P SEP A 5 -6.689 -9.129 5.391 1.00 0.00 P +HETATM 71 O1P SEP A 5 -5.469 -9.919 5.082 1.00 0.00 O +HETATM 72 O2P SEP A 5 -6.605 -8.455 6.698 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.029 -9.677 5.076 1.00 0.00 O +HETATM 74 C SEP A 5 -6.004 -4.840 4.059 1.00 0.00 C +HETATM 75 O SEP A 5 -4.898 -5.264 3.912 1.00 0.00 O +HETATM 76 N T1P A 6 -6.160 -3.698 4.737 1.00 0.00 N +HETATM 77 H T1P A 6 -7.148 -3.357 4.840 1.00 0.00 H +HETATM 78 CA T1P A 6 -5.211 -3.152 5.646 1.00 0.00 C +HETATM 79 HA T1P A 6 -4.948 -3.970 6.274 1.00 0.00 H +HETATM 80 CB T1P A 6 -3.904 -2.670 4.932 1.00 0.00 C +HETATM 81 HB T1P A 6 -3.783 -3.403 4.141 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -3.909 -1.289 4.273 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -3.021 -1.173 3.689 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -3.903 -0.525 4.984 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -4.804 -1.170 3.643 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -2.803 -2.834 5.856 1.00 0.00 O +HETATM 87 P T1P A 6 -2.043 -4.250 5.970 1.00 0.00 P +HETATM 88 O1P T1P A 6 -0.712 -4.008 6.834 1.00 0.00 O +HETATM 89 O2P T1P A 6 -1.622 -4.698 4.623 1.00 0.00 O +HETATM 90 O3P T1P A 6 -2.913 -5.196 6.760 1.00 0.00 O +HETATM 91 H1P T1P A 6 -0.128 -3.333 6.462 1.00 0.00 H +HETATM 92 C T1P A 6 -5.891 -2.017 6.487 1.00 0.00 C +HETATM 93 O T1P A 6 -5.839 -2.059 7.658 1.00 0.00 O +HETATM 94 N TPO A 7 -6.679 -1.129 5.792 1.00 0.00 N +HETATM 95 H TPO A 7 -6.424 -1.036 4.831 1.00 0.00 H +HETATM 96 CA TPO A 7 -7.306 0.135 6.260 1.00 0.00 C +HETATM 97 HA TPO A 7 -7.729 0.357 5.255 1.00 0.00 H +HETATM 98 CB TPO A 7 -8.460 0.076 7.280 1.00 0.00 C +HETATM 99 HB TPO A 7 -8.845 -0.950 7.271 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -7.999 0.461 8.713 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -8.827 0.312 9.457 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -7.578 1.439 8.833 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -7.164 -0.146 8.991 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -9.502 0.996 6.918 1.00 0.00 O +HETATM 105 P TPO A 7 -10.938 1.074 7.689 1.00 0.00 P +HETATM 106 O1P TPO A 7 -11.205 -0.275 8.299 1.00 0.00 O +HETATM 107 O2P TPO A 7 -10.828 2.190 8.672 1.00 0.00 O +HETATM 108 O3P TPO A 7 -11.853 1.418 6.554 1.00 0.00 O +HETATM 109 C TPO A 7 -6.307 1.261 6.571 1.00 0.00 C +HETATM 110 O TPO A 7 -5.146 0.960 6.816 1.00 0.00 O +HETATM 111 N Y1P A 8 -6.790 2.502 6.336 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.782 2.587 6.165 1.00 0.00 H +HETATM 113 CA Y1P A 8 -6.056 3.742 6.541 1.00 0.00 C +HETATM 114 HA Y1P A 8 -6.063 4.232 5.533 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.862 4.545 7.612 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.941 4.680 7.356 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.741 3.951 8.522 1.00 0.00 H +HETATM 118 CG Y1P A 8 -6.348 5.922 7.954 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -6.224 6.322 9.265 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -5.785 5.690 9.960 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -6.545 7.681 9.651 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -6.515 7.953 10.689 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.047 8.591 8.677 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.777 8.238 7.387 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -6.929 8.949 6.608 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.359 6.960 7.018 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.962 6.727 6.014 1.00 0.00 H +HETATM 128 OG Y1P A 8 -7.385 9.859 8.873 1.00 0.00 O +HETATM 129 P Y1P A 8 -6.927 10.835 10.057 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -7.510 12.288 9.675 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.470 11.052 10.036 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.611 10.555 11.325 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.239 12.610 8.790 1.00 0.00 H +HETATM 134 C Y1P A 8 -4.545 3.747 6.926 1.00 0.00 C +HETATM 135 O Y1P A 8 -3.779 4.326 6.140 1.00 0.00 O +ATOM 136 N ALA A 9 -4.095 3.382 8.168 1.00 0.00 N +ATOM 137 H ALA A 9 -4.730 2.922 8.806 1.00 0.00 H +ATOM 138 CA ALA A 9 -2.693 3.473 8.682 1.00 0.00 C +ATOM 139 HA ALA A 9 -2.082 3.029 7.822 1.00 0.00 H +ATOM 140 CB ALA A 9 -2.209 4.944 8.881 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -2.644 5.280 9.832 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -1.140 4.953 8.854 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -2.585 5.651 8.162 1.00 0.00 H +ATOM 144 C ALA A 9 -2.346 2.676 9.980 1.00 0.00 C +ATOM 145 O ALA A 9 -3.268 2.061 10.623 1.00 0.00 O +ATOM 146 N ALA A 10 -1.060 2.764 10.410 1.00 0.00 N +ATOM 147 H ALA A 10 -0.442 3.391 9.998 1.00 0.00 H +ATOM 148 CA ALA A 10 -0.526 1.900 11.511 1.00 0.00 C +ATOM 149 HA ALA A 10 -1.348 1.316 11.945 1.00 0.00 H +ATOM 150 CB ALA A 10 0.356 0.835 10.760 1.00 0.00 C +ATOM 151 HB1 ALA A 10 1.281 1.222 10.519 1.00 0.00 H +ATOM 152 HB2 ALA A 10 0.560 -0.014 11.403 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -0.244 0.556 9.826 1.00 0.00 H +ATOM 154 C ALA A 10 0.074 2.617 12.780 1.00 0.00 C +ATOM 155 O ALA A 10 0.320 3.842 12.785 1.00 0.00 O +ATOM 156 OXT ALA A 10 0.329 1.924 13.779 1.00 0.00 O +TER 157 ALA A 10 +ATOM 158 N ALA B 1 4.430 3.737 -1.942 1.00 0.00 N +ATOM 159 H ALA B 1 5.263 3.866 -2.452 1.00 0.00 H +ATOM 160 H2 ALA B 1 3.743 4.360 -2.422 1.00 0.00 H +ATOM 161 H3 ALA B 1 4.183 2.726 -2.175 1.00 0.00 H +ATOM 162 CA ALA B 1 4.454 3.932 -0.444 1.00 0.00 C +ATOM 163 HA ALA B 1 4.496 4.997 -0.203 1.00 0.00 H +ATOM 164 CB ALA B 1 3.102 3.426 0.197 1.00 0.00 C +ATOM 165 HB1 ALA B 1 2.260 4.073 0.288 1.00 0.00 H +ATOM 166 HB2 ALA B 1 2.856 2.518 -0.269 1.00 0.00 H +ATOM 167 HB3 ALA B 1 3.387 3.095 1.230 1.00 0.00 H +ATOM 168 C ALA B 1 5.684 3.354 0.194 1.00 0.00 C +ATOM 169 O ALA B 1 6.324 4.054 1.006 1.00 0.00 O +ATOM 170 N ALA B 2 6.092 2.106 -0.059 1.00 0.00 N +ATOM 171 H ALA B 2 5.724 1.536 -0.904 1.00 0.00 H +ATOM 172 CA ALA B 2 6.897 1.390 0.952 1.00 0.00 C +ATOM 173 HA ALA B 2 6.636 1.758 1.973 1.00 0.00 H +ATOM 174 CB ALA B 2 6.314 -0.003 0.911 1.00 0.00 C +ATOM 175 HB1 ALA B 2 6.480 -0.418 -0.064 1.00 0.00 H +ATOM 176 HB2 ALA B 2 6.848 -0.670 1.617 1.00 0.00 H +ATOM 177 HB3 ALA B 2 5.247 -0.045 1.071 1.00 0.00 H +ATOM 178 C ALA B 2 8.429 1.517 0.904 1.00 0.00 C +ATOM 179 O ALA B 2 9.064 1.815 1.879 1.00 0.00 O +HETATM 180 N PTR B 3 9.015 1.256 -0.262 1.00 0.00 N +HETATM 181 H PTR B 3 8.349 0.968 -1.035 1.00 0.00 H +HETATM 182 CA PTR B 3 10.449 1.310 -0.496 1.00 0.00 C +HETATM 183 HA PTR B 3 10.827 2.170 0.042 1.00 0.00 H +HETATM 184 CB PTR B 3 11.194 0.045 0.144 1.00 0.00 C +HETATM 185 HB2 PTR B 3 10.436 -0.667 0.520 1.00 0.00 H +HETATM 186 HB3 PTR B 3 11.841 -0.412 -0.592 1.00 0.00 H +HETATM 187 CG PTR B 3 12.029 0.480 1.437 1.00 0.00 C +HETATM 188 CD1 PTR B 3 13.326 0.982 1.135 1.00 0.00 C +HETATM 189 HD1 PTR B 3 13.369 1.502 0.257 1.00 0.00 H +HETATM 190 CE1 PTR B 3 14.362 1.001 2.106 1.00 0.00 C +HETATM 191 HE1 PTR B 3 15.404 1.290 1.963 1.00 0.00 H +HETATM 192 CZ PTR B 3 14.242 0.273 3.293 1.00 0.00 C +HETATM 193 CE2 PTR B 3 12.926 -0.209 3.629 1.00 0.00 C +HETATM 194 HE2 PTR B 3 12.732 -0.448 4.625 1.00 0.00 H +HETATM 195 CD2 PTR B 3 11.816 -0.011 2.740 1.00 0.00 C +HETATM 196 HD2 PTR B 3 10.828 -0.388 2.936 1.00 0.00 H +HETATM 197 OH PTR B 3 15.086 0.552 4.292 1.00 0.00 O +HETATM 198 P PTR B 3 16.445 -0.226 4.637 1.00 0.00 P +HETATM 199 O1P PTR B 3 16.053 -1.594 4.600 1.00 0.00 O +HETATM 200 O2P PTR B 3 17.433 0.214 3.647 1.00 0.00 O +HETATM 201 O3P PTR B 3 16.667 0.269 6.043 1.00 0.00 O +HETATM 202 C PTR B 3 10.847 1.607 -1.922 1.00 0.00 C +HETATM 203 O PTR B 3 11.847 2.259 -2.143 1.00 0.00 O +HETATM 204 N S1P B 4 10.075 1.201 -2.957 1.00 0.00 N +HETATM 205 H S1P B 4 9.190 0.796 -2.691 1.00 0.00 H +HETATM 206 CA S1P B 4 10.347 1.333 -4.397 1.00 0.00 C +HETATM 207 HA S1P B 4 11.129 2.035 -4.481 1.00 0.00 H +HETATM 208 CB S1P B 4 11.009 0.034 -4.961 1.00 0.00 C +HETATM 209 HB2 S1P B 4 10.738 -0.770 -4.228 1.00 0.00 H +HETATM 210 HB3 S1P B 4 10.592 -0.340 -5.913 1.00 0.00 H +HETATM 211 OG S1P B 4 12.427 0.095 -5.237 1.00 0.00 O +HETATM 212 P S1P B 4 13.322 -1.022 -6.040 1.00 0.00 P +HETATM 213 O1P S1P B 4 13.232 -0.812 -7.630 1.00 0.00 O +HETATM 214 O2P S1P B 4 14.760 -0.868 -5.767 1.00 0.00 O +HETATM 215 O3P S1P B 4 12.739 -2.333 -5.828 1.00 0.00 O +HETATM 216 H1P S1P B 4 14.020 -0.454 -8.060 1.00 0.00 H +HETATM 217 C S1P B 4 9.225 1.834 -5.307 1.00 0.00 C +HETATM 218 O S1P B 4 9.470 2.019 -6.515 1.00 0.00 O +HETATM 219 N SEP B 5 8.016 2.188 -4.778 1.00 0.00 N +HETATM 220 H SEP B 5 7.932 1.793 -3.860 1.00 0.00 H +HETATM 221 CA SEP B 5 6.761 2.210 -5.441 1.00 0.00 C +HETATM 222 HA SEP B 5 7.059 2.414 -6.426 1.00 0.00 H +HETATM 223 CB SEP B 5 6.059 0.803 -5.577 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.076 0.969 -5.982 1.00 0.00 H +HETATM 225 HB3 SEP B 5 6.587 0.197 -6.298 1.00 0.00 H +HETATM 226 OG SEP B 5 5.796 -0.132 -4.558 1.00 0.00 O +HETATM 227 P SEP B 5 5.916 0.040 -2.971 1.00 0.00 P +HETATM 228 O1P SEP B 5 7.330 0.338 -2.763 1.00 0.00 O +HETATM 229 O2P SEP B 5 5.057 1.209 -2.705 1.00 0.00 O +HETATM 230 O3P SEP B 5 5.443 -1.191 -2.366 1.00 0.00 O +HETATM 231 C SEP B 5 5.886 3.419 -5.133 1.00 0.00 C +HETATM 232 O SEP B 5 6.124 4.123 -4.114 1.00 0.00 O +HETATM 233 N T1P B 6 5.033 3.795 -6.103 1.00 0.00 N +HETATM 234 H T1P B 6 4.868 3.085 -6.809 1.00 0.00 H +HETATM 235 CA T1P B 6 4.554 5.176 -6.258 1.00 0.00 C +HETATM 236 HA T1P B 6 4.329 5.578 -5.260 1.00 0.00 H +HETATM 237 CB T1P B 6 5.760 6.028 -6.867 1.00 0.00 C +HETATM 238 HB T1P B 6 6.650 5.860 -6.332 1.00 0.00 H +HETATM 239 CG2 T1P B 6 6.084 5.709 -8.313 1.00 0.00 C +HETATM 240 HG21 T1P B 6 7.151 5.713 -8.459 1.00 0.00 H +HETATM 241 HG22 T1P B 6 5.584 6.423 -8.982 1.00 0.00 H +HETATM 242 HG23 T1P B 6 5.769 4.711 -8.579 1.00 0.00 H +HETATM 243 OG1 T1P B 6 5.495 7.422 -6.781 1.00 0.00 O +HETATM 244 P T1P B 6 6.640 8.506 -6.816 1.00 0.00 P +HETATM 245 O1P T1P B 6 5.990 10.009 -7.104 1.00 0.00 O +HETATM 246 O2P T1P B 6 7.454 8.347 -8.064 1.00 0.00 O +HETATM 247 O3P T1P B 6 7.373 8.550 -5.496 1.00 0.00 O +HETATM 248 H1P T1P B 6 5.364 9.994 -7.842 1.00 0.00 H +HETATM 249 C T1P B 6 3.169 5.278 -6.922 1.00 0.00 C +HETATM 250 O T1P B 6 2.179 4.966 -6.306 1.00 0.00 O +HETATM 251 N TPO B 7 3.078 5.761 -8.235 1.00 0.00 N +HETATM 252 H TPO B 7 3.926 6.203 -8.517 1.00 0.00 H +HETATM 253 CA TPO B 7 1.909 5.836 -9.201 1.00 0.00 C +HETATM 254 HA TPO B 7 2.217 6.413 -10.108 1.00 0.00 H +HETATM 255 CB TPO B 7 1.543 4.496 -9.851 1.00 0.00 C +HETATM 256 HB TPO B 7 2.446 3.902 -9.727 1.00 0.00 H +HETATM 257 CG2 TPO B 7 0.462 3.628 -9.198 1.00 0.00 C +HETATM 258 HG21 TPO B 7 0.689 3.636 -8.162 1.00 0.00 H +HETATM 259 HG22 TPO B 7 0.285 2.624 -9.525 1.00 0.00 H +HETATM 260 HG23 TPO B 7 -0.439 4.128 -9.372 1.00 0.00 H +HETATM 261 OG1 TPO B 7 1.147 4.510 -11.203 1.00 0.00 O +HETATM 262 P TPO B 7 2.129 4.679 -12.442 1.00 0.00 P +HETATM 263 O1P TPO B 7 1.877 3.504 -13.234 1.00 0.00 O +HETATM 264 O2P TPO B 7 1.641 5.912 -13.084 1.00 0.00 O +HETATM 265 O3P TPO B 7 3.434 4.795 -11.866 1.00 0.00 O +HETATM 266 C TPO B 7 0.745 6.546 -8.589 1.00 0.00 C +HETATM 267 O TPO B 7 0.259 7.490 -9.219 1.00 0.00 O +HETATM 268 N Y1P B 8 0.050 6.064 -7.588 1.00 0.00 N +HETATM 269 H Y1P B 8 0.350 5.221 -7.152 1.00 0.00 H +HETATM 270 CA Y1P B 8 -1.107 6.653 -6.942 1.00 0.00 C +HETATM 271 HA Y1P B 8 -1.113 7.706 -7.076 1.00 0.00 H +HETATM 272 CB Y1P B 8 -2.341 6.130 -7.681 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 -2.177 6.025 -8.731 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 -2.515 5.075 -7.393 1.00 0.00 H +HETATM 275 CG Y1P B 8 -3.624 6.930 -7.479 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 -3.957 7.977 -8.350 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 -3.189 8.467 -8.894 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 -5.275 8.477 -8.509 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 -5.596 9.336 -9.120 1.00 0.00 H +HETATM 280 CZ Y1P B 8 -6.323 7.938 -7.798 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 -6.070 6.711 -7.072 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 -6.911 6.219 -6.670 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 -4.725 6.380 -6.803 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 -4.513 5.613 -6.082 1.00 0.00 H +HETATM 285 OG Y1P B 8 -7.611 8.263 -7.885 1.00 0.00 O +HETATM 286 P Y1P B 8 -8.420 8.793 -9.196 1.00 0.00 P +HETATM 287 O1P Y1P B 8 -9.829 9.260 -8.603 1.00 0.00 O +HETATM 288 O2P Y1P B 8 -8.742 7.658 -10.045 1.00 0.00 O +HETATM 289 O3P Y1P B 8 -7.746 9.985 -9.772 1.00 0.00 O +HETATM 290 H1P Y1P B 8 -10.523 8.544 -8.560 1.00 0.00 H +HETATM 291 C Y1P B 8 -1.199 6.367 -5.441 1.00 0.00 C +HETATM 292 O Y1P B 8 -2.146 6.850 -4.805 1.00 0.00 O +ATOM 293 N ALA B 9 -0.172 5.721 -4.840 1.00 0.00 N +ATOM 294 H ALA B 9 0.698 5.457 -5.424 1.00 0.00 H +ATOM 295 CA ALA B 9 -0.208 5.349 -3.413 1.00 0.00 C +ATOM 296 HA ALA B 9 -1.119 5.829 -3.003 1.00 0.00 H +ATOM 297 CB ALA B 9 -0.271 3.800 -3.286 1.00 0.00 C +ATOM 298 HB1 ALA B 9 0.697 3.412 -3.561 1.00 0.00 H +ATOM 299 HB2 ALA B 9 -0.412 3.587 -2.243 1.00 0.00 H +ATOM 300 HB3 ALA B 9 -0.963 3.345 -4.025 1.00 0.00 H +ATOM 301 C ALA B 9 0.935 5.978 -2.545 1.00 0.00 C +ATOM 302 O ALA B 9 2.001 5.379 -2.210 1.00 0.00 O +ATOM 303 N ALA B 10 0.848 7.323 -2.331 1.00 0.00 N +ATOM 304 H ALA B 10 0.068 7.829 -2.704 1.00 0.00 H +ATOM 305 CA ALA B 10 1.838 8.093 -1.556 1.00 0.00 C +ATOM 306 HA ALA B 10 2.107 7.457 -0.710 1.00 0.00 H +ATOM 307 CB ALA B 10 3.138 8.484 -2.367 1.00 0.00 C +ATOM 308 HB1 ALA B 10 2.954 9.217 -3.140 1.00 0.00 H +ATOM 309 HB2 ALA B 10 3.849 8.984 -1.756 1.00 0.00 H +ATOM 310 HB3 ALA B 10 3.613 7.583 -2.806 1.00 0.00 H +ATOM 311 C ALA B 10 1.220 9.443 -1.024 1.00 0.00 C +ATOM 312 O ALA B 10 0.317 9.966 -1.738 1.00 0.00 O +ATOM 313 OXT ALA B 10 1.578 10.003 0.050 1.00 0.00 O +TER 314 ALA B 10 +ENDMDL +CONECT 21 23 +CONECT 23 21 24 25 +CONECT 24 23 +CONECT 25 23 26 27 45 +CONECT 26 25 +CONECT 27 25 28 29 30 +CONECT 28 27 +CONECT 29 27 +CONECT 30 27 31 38 +CONECT 31 30 32 33 +CONECT 32 31 +CONECT 33 31 34 35 +CONECT 34 33 +CONECT 35 33 36 40 +CONECT 36 35 37 38 +CONECT 37 36 +CONECT 38 30 36 39 +CONECT 39 38 +CONECT 40 35 41 +CONECT 41 40 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 +CONECT 45 25 46 47 +CONECT 46 45 +CONECT 47 45 48 49 +CONECT 48 47 +CONECT 49 47 50 51 60 +CONECT 50 49 +CONECT 51 49 52 53 54 +CONECT 52 51 +CONECT 53 51 +CONECT 54 51 55 +CONECT 55 54 56 57 58 +CONECT 56 55 59 +CONECT 57 55 +CONECT 58 55 +CONECT 59 56 +CONECT 60 49 61 62 +CONECT 61 60 +CONECT 62 60 63 64 +CONECT 63 62 +CONECT 64 62 65 66 74 +CONECT 65 64 +CONECT 66 64 67 68 69 +CONECT 67 66 +CONECT 68 66 +CONECT 69 66 70 +CONECT 70 69 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 70 +CONECT 74 64 75 76 +CONECT 75 74 +CONECT 76 74 77 78 +CONECT 77 76 +CONECT 78 76 79 80 92 +CONECT 79 78 +CONECT 80 78 81 82 86 +CONECT 81 80 +CONECT 82 80 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 +CONECT 86 80 87 +CONECT 87 86 88 89 90 +CONECT 88 87 91 +CONECT 89 87 +CONECT 90 87 +CONECT 91 88 +CONECT 92 78 93 94 +CONECT 93 92 +CONECT 94 92 95 96 +CONECT 95 94 +CONECT 96 94 97 98 109 +CONECT 97 96 +CONECT 98 96 99 100 104 +CONECT 99 98 +CONECT 100 98 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 100 +CONECT 104 98 105 +CONECT 105 104 106 107 108 +CONECT 106 105 +CONECT 107 105 +CONECT 108 105 +CONECT 109 96 110 111 +CONECT 110 109 +CONECT 111 109 112 113 +CONECT 112 111 +CONECT 113 111 114 115 134 +CONECT 114 113 +CONECT 115 113 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 119 126 +CONECT 119 118 120 121 +CONECT 120 119 +CONECT 121 119 122 123 +CONECT 122 121 +CONECT 123 121 124 128 +CONECT 124 123 125 126 +CONECT 125 124 +CONECT 126 118 124 127 +CONECT 127 126 +CONECT 128 123 129 +CONECT 129 128 130 131 132 +CONECT 130 129 133 +CONECT 131 129 +CONECT 132 129 +CONECT 133 130 +CONECT 134 136 113 135 +CONECT 135 134 +CONECT 136 134 +CONECT 178 180 +CONECT 180 178 181 182 +CONECT 181 180 +CONECT 182 180 183 184 202 +CONECT 183 182 +CONECT 184 182 185 186 187 +CONECT 185 184 +CONECT 186 184 +CONECT 187 184 188 195 +CONECT 188 187 189 190 +CONECT 189 188 +CONECT 190 188 191 192 +CONECT 191 190 +CONECT 192 190 193 197 +CONECT 193 192 194 195 +CONECT 194 193 +CONECT 195 187 193 196 +CONECT 196 195 +CONECT 197 192 198 +CONECT 198 197 199 200 201 +CONECT 199 198 +CONECT 200 198 +CONECT 201 198 +CONECT 202 182 203 204 +CONECT 203 202 +CONECT 204 202 205 206 +CONECT 205 204 +CONECT 206 204 207 208 217 +CONECT 207 206 +CONECT 208 206 209 210 211 +CONECT 209 208 +CONECT 210 208 +CONECT 211 208 212 +CONECT 212 211 213 214 215 +CONECT 213 212 216 +CONECT 214 212 +CONECT 215 212 +CONECT 216 213 +CONECT 217 206 218 219 +CONECT 218 217 +CONECT 219 217 220 221 +CONECT 220 219 +CONECT 221 219 222 223 231 +CONECT 222 221 +CONECT 223 221 224 225 226 +CONECT 224 223 +CONECT 225 223 +CONECT 226 223 227 +CONECT 227 226 228 229 230 +CONECT 228 227 +CONECT 229 227 +CONECT 230 227 +CONECT 231 221 232 233 +CONECT 232 231 +CONECT 233 231 234 235 +CONECT 234 233 +CONECT 235 233 236 237 249 +CONECT 236 235 +CONECT 237 235 238 239 243 +CONECT 238 237 +CONECT 239 237 240 241 242 +CONECT 240 239 +CONECT 241 239 +CONECT 242 239 +CONECT 243 237 244 +CONECT 244 243 245 246 247 +CONECT 245 244 248 +CONECT 246 244 +CONECT 247 244 +CONECT 248 245 +CONECT 249 235 250 251 +CONECT 250 249 +CONECT 251 249 252 253 +CONECT 252 251 +CONECT 253 251 254 255 266 +CONECT 254 253 +CONECT 255 253 256 257 261 +CONECT 256 255 +CONECT 257 255 258 259 260 +CONECT 258 257 +CONECT 259 257 +CONECT 260 257 +CONECT 261 255 262 +CONECT 262 261 263 264 265 +CONECT 263 262 +CONECT 264 262 +CONECT 265 262 +CONECT 266 253 267 268 +CONECT 267 266 +CONECT 268 266 269 270 +CONECT 269 268 +CONECT 270 268 271 272 291 +CONECT 271 270 +CONECT 272 270 273 274 275 +CONECT 273 272 +CONECT 274 272 +CONECT 275 272 276 283 +CONECT 276 275 277 278 +CONECT 277 276 +CONECT 278 276 279 280 +CONECT 279 278 +CONECT 280 278 281 285 +CONECT 281 280 282 283 +CONECT 282 281 +CONECT 283 275 281 284 +CONECT 284 283 +CONECT 285 280 286 +CONECT 286 285 287 288 289 +CONECT 287 286 290 +CONECT 288 286 +CONECT 289 286 +CONECT 290 287 +CONECT 291 293 270 292 +CONECT 292 291 +CONECT 293 291 +END diff --git a/amber/test/cases/protein.16/test.0.leap b/amber/test/cases/protein.16/test.0.leap new file mode 100644 index 00000000..2c640da4 --- /dev/null +++ b/amber/test/cases/protein.16/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +source leaprc.phosaa14SB +chain_1 = sequence { NALA H2D H2D H2D CALA } +chain_2 = sequence { NALA H2D H2D H2D CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.16/test.1.leap b/amber/test/cases/protein.16/test.1.leap new file mode 100644 index 00000000..56b6f7c5 --- /dev/null +++ b/amber/test/cases/protein.16/test.1.leap @@ -0,0 +1,9 @@ +source oldff/leaprc.ff10 +chain_1 = sequence { NALA H2D H2D H2D CALA } +chain_2 = sequence { NALA H2D H2D H2D CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.16/test.2.leap b/amber/test/cases/protein.16/test.2.leap new file mode 100644 index 00000000..b036dee2 --- /dev/null +++ b/amber/test/cases/protein.16/test.2.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +source leaprc.phosaa19SB +chain_1 = sequence { NALA H2D H2D H2D CALA } +chain_2 = sequence { NALA H2D H2D H2D CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.16/test.json b/amber/test/cases/protein.16/test.json new file mode 100644 index 00000000..849d06a3 --- /dev/null +++ b/amber/test/cases/protein.16/test.json @@ -0,0 +1,30 @@ +[ + [ + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] + ], + [ + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.16/test.pdb b/amber/test/cases/protein.16/test.pdb new file mode 100644 index 00000000..a85f69b6 --- /dev/null +++ b/amber/test/cases/protein.16/test.pdb @@ -0,0 +1,1012 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -5.252 0.774 -3.997 1.00 0.00 N +ATOM 2 H ALA A 1 -4.577 0.122 -3.695 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.658 0.492 -4.884 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.879 0.824 -3.186 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.641 2.065 -4.169 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.038 1.970 -5.016 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.704 3.116 -4.564 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.336 3.066 -3.689 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.250 4.116 -4.782 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.291 2.738 -5.353 1.00 0.00 H +ATOM 11 C ALA A 1 -3.763 2.353 -2.958 1.00 0.00 C +ATOM 12 O ALA A 1 -3.137 1.493 -2.539 1.00 0.00 O +HETATM 13 N H2D A 2 -3.884 3.470 -2.391 1.00 0.00 N +HETATM 14 H H2D A 2 -4.582 4.161 -2.877 1.00 0.00 H +HETATM 15 CA H2D A 2 -3.084 3.862 -1.202 1.00 0.00 C +HETATM 16 HA H2D A 2 -2.142 3.278 -1.328 1.00 0.00 H +HETATM 17 CB H2D A 2 -2.676 5.327 -1.174 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -3.539 5.928 -1.478 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -2.486 5.624 -0.156 1.00 0.00 H +HETATM 20 CG H2D A 2 -1.481 5.576 -1.964 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -1.367 5.785 -3.411 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -0.133 5.383 -3.723 1.00 0.00 C +HETATM 23 HE1 H2D A 2 0.456 5.470 -4.763 1.00 0.00 H +HETATM 24 NE2 H2D A 2 0.572 4.958 -2.563 1.00 0.00 N +HETATM 25 HE2 H2D A 2 1.636 4.487 -2.754 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -0.249 5.158 -1.527 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -0.198 4.690 -0.504 1.00 0.00 H +HETATM 28 P H2D A 2 -2.743 6.042 -4.568 1.00 0.00 P +HETATM 29 O1P H2D A 2 -2.721 4.651 -5.024 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.024 6.597 -4.079 1.00 0.00 O +HETATM 31 O3P H2D A 2 -1.955 6.902 -5.538 1.00 0.00 O +HETATM 32 C H2D A 2 -3.529 3.155 0.131 1.00 0.00 C +HETATM 33 O H2D A 2 -2.967 3.447 1.176 1.00 0.00 O +HETATM 34 N H2D A 3 -4.415 2.153 0.165 1.00 0.00 N +HETATM 35 H H2D A 3 -5.037 1.986 -0.692 1.00 0.00 H +HETATM 36 CA H2D A 3 -4.502 1.195 1.191 1.00 0.00 C +HETATM 37 HA H2D A 3 -4.291 1.647 2.240 1.00 0.00 H +HETATM 38 CB H2D A 3 -5.875 0.629 1.265 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -6.045 0.143 2.227 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -6.437 1.568 1.468 1.00 0.00 H +HETATM 41 CG H2D A 3 -6.307 -0.341 0.221 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -7.049 -0.139 -0.981 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -7.064 -1.325 -1.570 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -7.337 -1.514 -2.532 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -6.381 -2.192 -0.838 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -6.061 -3.083 -1.153 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -5.945 -1.584 0.273 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -5.229 -2.110 0.928 1.00 0.00 H +HETATM 49 P H2D A 3 -7.901 1.390 -1.566 1.00 0.00 P +HETATM 50 O1P H2D A 3 -8.590 0.740 -2.662 1.00 0.00 O +HETATM 51 O2P H2D A 3 -8.721 2.104 -0.556 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.518 1.783 -1.776 1.00 0.00 O +HETATM 53 C H2D A 3 -3.382 0.004 0.953 1.00 0.00 C +HETATM 54 O H2D A 3 -3.226 -0.836 1.742 1.00 0.00 O +HETATM 55 N H2D A 4 -2.738 0.023 -0.262 1.00 0.00 N +HETATM 56 H H2D A 4 -3.180 0.622 -0.876 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.022 -1.071 -0.897 1.00 0.00 C +HETATM 58 HA H2D A 4 -1.809 -1.845 -0.116 1.00 0.00 H +HETATM 59 CB H2D A 4 -3.117 -1.777 -1.763 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -4.000 -1.386 -1.660 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -2.860 -1.531 -2.830 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.322 -3.290 -1.743 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.040 -4.032 -2.668 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.871 -5.341 -2.291 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.347 -6.227 -2.691 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -3.098 -5.395 -1.157 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.816 -6.150 -0.532 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.847 -4.138 -0.719 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -2.191 -3.736 0.193 1.00 0.00 H +HETATM 70 P H2D A 4 -5.080 -3.458 -4.070 1.00 0.00 P +HETATM 71 O1P H2D A 4 -5.004 -4.289 -5.315 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.129 -3.851 -3.059 1.00 0.00 O +HETATM 73 O3P H2D A 4 -4.787 -1.923 -4.178 1.00 0.00 O +HETATM 74 C H2D A 4 -0.801 -0.673 -1.704 1.00 0.00 C +HETATM 75 O H2D A 4 -0.320 -1.401 -2.561 1.00 0.00 O +ATOM 76 N ALA A 5 -0.391 0.502 -1.495 1.00 0.00 N +ATOM 77 H ALA A 5 -0.809 1.106 -0.837 1.00 0.00 H +ATOM 78 CA ALA A 5 0.740 1.126 -2.179 1.00 0.00 C +ATOM 79 HA ALA A 5 1.627 0.367 -2.382 1.00 0.00 H +ATOM 80 CB ALA A 5 0.330 1.729 -3.535 1.00 0.00 C +ATOM 81 HB1 ALA A 5 0.306 1.075 -4.338 1.00 0.00 H +ATOM 82 HB2 ALA A 5 -0.556 2.341 -3.585 1.00 0.00 H +ATOM 83 HB3 ALA A 5 1.287 2.416 -3.819 1.00 0.00 H +ATOM 84 C ALA A 5 1.398 2.167 -1.184 1.00 0.00 C +ATOM 85 O ALA A 5 2.409 2.811 -1.530 1.00 0.00 O +ATOM 86 OXT ALA A 5 0.705 2.447 -0.211 1.00 0.00 O +TER 87 ALA A 5 +ATOM 88 N ALA B 1 -0.445 -1.201 2.557 1.00 0.00 N +ATOM 89 H ALA B 1 -0.023 -1.265 3.446 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.152 -1.956 1.967 1.00 0.00 H +ATOM 91 H3 ALA B 1 -1.361 -1.210 2.623 1.00 0.00 H +ATOM 92 CA ALA B 1 -0.093 0.167 1.957 1.00 0.00 C +ATOM 93 HA ALA B 1 -0.505 0.077 0.916 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.721 1.283 2.684 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.329 1.363 3.668 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.341 2.078 2.291 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.808 1.184 2.515 1.00 0.00 H +ATOM 98 C ALA B 1 1.397 0.202 1.511 1.00 0.00 C +ATOM 99 O ALA B 1 1.810 -0.676 0.725 1.00 0.00 O +HETATM 100 N H2D B 2 2.231 1.089 2.107 1.00 0.00 N +HETATM 101 H H2D B 2 1.820 1.884 2.470 1.00 0.00 H +HETATM 102 CA H2D B 2 3.618 1.166 1.696 1.00 0.00 C +HETATM 103 HA H2D B 2 3.803 1.145 0.666 1.00 0.00 H +HETATM 104 CB H2D B 2 4.158 2.597 2.181 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.262 3.171 1.889 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.179 2.580 3.386 1.00 0.00 H +HETATM 107 CG H2D B 2 5.503 3.054 1.736 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.255 4.220 2.060 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.257 4.294 1.151 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.887 5.110 1.193 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.203 3.330 0.283 1.00 0.00 N +HETATM 112 HE2 H2D B 2 7.805 3.045 -0.475 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.140 2.533 0.652 1.00 0.00 C +HETATM 114 HD2 H2D B 2 5.908 1.641 -0.004 1.00 0.00 H +HETATM 115 P H2D B 2 6.063 5.375 3.402 1.00 0.00 P +HETATM 116 O1P H2D B 2 4.925 5.232 4.348 1.00 0.00 O +HETATM 117 O2P H2D B 2 7.389 4.816 3.848 1.00 0.00 O +HETATM 118 O3P H2D B 2 6.009 6.501 2.468 1.00 0.00 O +HETATM 119 C H2D B 2 4.387 0.020 2.329 1.00 0.00 C +HETATM 120 O H2D B 2 5.490 -0.230 1.928 1.00 0.00 O +HETATM 121 N H2D B 3 3.859 -0.764 3.384 1.00 0.00 N +HETATM 122 H H2D B 3 2.910 -0.366 3.852 1.00 0.00 H +HETATM 123 CA H2D B 3 4.740 -1.696 4.104 1.00 0.00 C +HETATM 124 HA H2D B 3 5.665 -1.184 4.379 1.00 0.00 H +HETATM 125 CB H2D B 3 3.926 -2.118 5.365 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.565 -2.500 6.164 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.662 -1.094 5.632 1.00 0.00 H +HETATM 128 CG H2D B 3 2.646 -2.852 5.206 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.308 -2.370 5.339 1.00 0.00 N +HETATM 130 CE1 H2D B 3 0.541 -3.413 4.954 1.00 0.00 C +HETATM 131 HE1 H2D B 3 -0.561 -3.493 4.952 1.00 0.00 H +HETATM 132 NE2 H2D B 3 1.285 -4.360 4.401 1.00 0.00 N +HETATM 133 HE2 H2D B 3 0.989 -5.053 3.787 1.00 0.00 H +HETATM 134 CD2 H2D B 3 2.572 -4.065 4.601 1.00 0.00 C +HETATM 135 HD2 H2D B 3 3.431 -4.583 4.070 1.00 0.00 H +HETATM 136 P H2D B 3 0.539 -0.832 5.972 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.427 -0.361 4.816 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.943 -1.040 5.667 1.00 0.00 O +HETATM 139 O3P H2D B 3 1.146 -0.779 7.319 1.00 0.00 O +HETATM 140 C H2D B 3 5.192 -2.900 3.269 1.00 0.00 C +HETATM 141 O H2D B 3 6.026 -3.704 3.771 1.00 0.00 O +HETATM 142 N H2D B 4 4.735 -3.147 2.080 1.00 0.00 N +HETATM 143 H H2D B 4 4.186 -2.353 1.731 1.00 0.00 H +HETATM 144 CA H2D B 4 4.850 -4.345 1.338 1.00 0.00 C +HETATM 145 HA H2D B 4 5.381 -5.152 2.001 1.00 0.00 H +HETATM 146 CB H2D B 4 3.431 -5.002 1.186 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.594 -6.021 0.853 1.00 0.00 H +HETATM 148 HB3 H2D B 4 2.920 -5.122 2.167 1.00 0.00 H +HETATM 149 CG H2D B 4 2.453 -4.256 0.321 1.00 0.00 C +HETATM 150 ND1 H2D B 4 1.043 -4.446 0.316 1.00 0.00 N +HETATM 151 CE1 H2D B 4 0.679 -3.789 -0.833 1.00 0.00 C +HETATM 152 HE1 H2D B 4 -0.358 -3.696 -1.079 1.00 0.00 H +HETATM 153 NE2 H2D B 4 1.701 -3.130 -1.396 1.00 0.00 N +HETATM 154 HE2 H2D B 4 1.527 -2.570 -2.114 1.00 0.00 H +HETATM 155 CD2 H2D B 4 2.795 -3.422 -0.685 1.00 0.00 C +HETATM 156 HD2 H2D B 4 3.820 -3.230 -1.075 1.00 0.00 H +HETATM 157 P H2D B 4 -0.103 -5.466 1.383 1.00 0.00 P +HETATM 158 O1P H2D B 4 -1.149 -6.235 0.723 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.672 -6.250 2.402 1.00 0.00 O +HETATM 160 O3P H2D B 4 -0.396 -4.057 1.768 1.00 0.00 O +HETATM 161 C H2D B 4 5.791 -4.359 0.121 1.00 0.00 C +HETATM 162 O H2D B 4 5.791 -5.155 -0.743 1.00 0.00 O +ATOM 163 N ALA B 5 6.619 -3.247 -0.008 1.00 0.00 N +ATOM 164 H ALA B 5 6.426 -2.692 0.737 1.00 0.00 H +ATOM 165 CA ALA B 5 7.662 -3.039 -1.009 1.00 0.00 C +ATOM 166 HA ALA B 5 7.480 -3.294 -2.020 1.00 0.00 H +ATOM 167 CB ALA B 5 7.960 -1.555 -1.075 1.00 0.00 C +ATOM 168 HB1 ALA B 5 8.325 -1.305 -0.065 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.717 -1.634 -1.896 1.00 0.00 H +ATOM 170 HB3 ALA B 5 7.117 -0.908 -1.378 1.00 0.00 H +ATOM 171 C ALA B 5 8.950 -3.935 -0.750 1.00 0.00 C +ATOM 172 O ALA B 5 9.179 -4.262 0.401 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.585 -4.266 -1.777 1.00 0.00 O +TER 174 ALA B 5 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -4.934 1.213 -4.031 1.00 0.00 N +ATOM 2 H ALA A 1 -4.092 0.653 -3.749 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.370 0.766 -4.826 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.485 1.257 -3.219 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.529 2.606 -4.232 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.893 2.644 -5.172 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.741 3.525 -4.502 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.175 3.866 -3.590 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.327 4.304 -5.049 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.496 2.977 -5.033 1.00 0.00 H +ATOM 11 C ALA A 1 -3.653 2.981 -3.117 1.00 0.00 C +ATOM 12 O ALA A 1 -2.772 2.202 -2.758 1.00 0.00 O +HETATM 13 N H2D A 2 -3.739 4.165 -2.532 1.00 0.00 N +HETATM 14 H H2D A 2 -4.319 4.826 -2.978 1.00 0.00 H +HETATM 15 CA H2D A 2 -3.073 4.534 -1.274 1.00 0.00 C +HETATM 16 HA H2D A 2 -2.203 3.930 -1.327 1.00 0.00 H +HETATM 17 CB H2D A 2 -2.605 5.947 -1.293 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -3.335 6.607 -1.691 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -2.264 6.333 -0.367 1.00 0.00 H +HETATM 20 CG H2D A 2 -1.445 5.984 -2.246 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -1.392 6.003 -3.628 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -0.056 5.720 -3.962 1.00 0.00 C +HETATM 23 HE1 H2D A 2 0.219 5.458 -4.905 1.00 0.00 H +HETATM 24 NE2 H2D A 2 0.652 5.494 -2.914 1.00 0.00 N +HETATM 25 HE2 H2D A 2 1.519 4.792 -2.907 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -0.227 5.593 -1.801 1.00 0.00 C +HETATM 27 HD2 H2D A 2 0.024 5.227 -0.812 1.00 0.00 H +HETATM 28 P H2D A 2 -2.831 6.280 -4.797 1.00 0.00 P +HETATM 29 O1P H2D A 2 -2.553 4.903 -5.285 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.156 6.553 -4.143 1.00 0.00 O +HETATM 31 O3P H2D A 2 -2.111 7.394 -5.322 1.00 0.00 O +HETATM 32 C H2D A 2 -3.819 3.952 0.021 1.00 0.00 C +HETATM 33 O H2D A 2 -3.705 4.565 1.102 1.00 0.00 O +HETATM 34 N H2D A 3 -4.456 2.834 -0.085 1.00 0.00 N +HETATM 35 H H2D A 3 -4.838 2.497 -0.973 1.00 0.00 H +HETATM 36 CA H2D A 3 -4.343 1.749 0.980 1.00 0.00 C +HETATM 37 HA H2D A 3 -3.912 2.285 1.788 1.00 0.00 H +HETATM 38 CB H2D A 3 -5.703 1.066 1.228 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -5.809 0.613 2.190 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -6.464 1.921 1.270 1.00 0.00 H +HETATM 41 CG H2D A 3 -6.188 0.156 0.264 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -6.979 0.395 -0.916 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -7.103 -0.818 -1.569 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -7.760 -1.062 -2.466 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -6.398 -1.702 -0.837 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -6.153 -2.581 -1.272 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -5.787 -1.145 0.253 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -5.047 -1.637 0.816 1.00 0.00 H +HETATM 49 P H2D A 3 -7.820 1.931 -1.384 1.00 0.00 P +HETATM 50 O1P H2D A 3 -8.852 1.445 -2.289 1.00 0.00 O +HETATM 51 O2P H2D A 3 -8.113 2.803 -0.277 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.412 1.887 -1.853 1.00 0.00 O +HETATM 53 C H2D A 3 -3.291 0.606 0.761 1.00 0.00 C +HETATM 54 O H2D A 3 -3.055 -0.218 1.653 1.00 0.00 O +HETATM 55 N H2D A 4 -2.595 0.609 -0.369 1.00 0.00 N +HETATM 56 H H2D A 4 -2.867 1.324 -0.965 1.00 0.00 H +HETATM 57 CA H2D A 4 -1.997 -0.566 -0.913 1.00 0.00 C +HETATM 58 HA H2D A 4 -1.718 -1.260 -0.173 1.00 0.00 H +HETATM 59 CB H2D A 4 -3.082 -1.156 -1.862 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -4.088 -0.699 -1.595 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -2.989 -0.886 -2.948 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.253 -2.636 -1.854 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.059 -3.438 -2.662 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.809 -4.676 -2.345 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.087 -5.564 -2.961 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.956 -4.744 -1.293 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.517 -5.572 -0.907 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.661 -3.458 -0.995 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.876 -3.214 -0.267 1.00 0.00 H +HETATM 70 P H2D A 4 -5.129 -2.831 -4.066 1.00 0.00 P +HETATM 71 O1P H2D A 4 -4.459 -3.804 -4.967 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.232 -3.322 -3.209 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.242 -1.420 -4.513 1.00 0.00 O +HETATM 74 C H2D A 4 -0.675 -0.285 -1.656 1.00 0.00 C +HETATM 75 O H2D A 4 -0.075 -1.208 -2.282 1.00 0.00 O +ATOM 76 N ALA A 5 -0.184 0.964 -1.609 1.00 0.00 N +ATOM 77 H ALA A 5 -0.667 1.744 -1.063 1.00 0.00 H +ATOM 78 CA ALA A 5 1.115 1.415 -2.114 1.00 0.00 C +ATOM 79 HA ALA A 5 1.799 0.587 -1.818 1.00 0.00 H +ATOM 80 CB ALA A 5 0.963 1.544 -3.644 1.00 0.00 C +ATOM 81 HB1 ALA A 5 0.943 0.566 -4.207 1.00 0.00 H +ATOM 82 HB2 ALA A 5 -0.002 2.041 -3.742 1.00 0.00 H +ATOM 83 HB3 ALA A 5 1.751 2.147 -4.023 1.00 0.00 H +ATOM 84 C ALA A 5 1.502 2.697 -1.365 1.00 0.00 C +ATOM 85 O ALA A 5 2.234 3.548 -1.888 1.00 0.00 O +ATOM 86 OXT ALA A 5 0.968 2.903 -0.230 1.00 0.00 O +TER 87 ALA A 5 +ATOM 88 N ALA B 1 -0.381 -0.855 2.977 1.00 0.00 N +ATOM 89 H ALA B 1 0.223 -0.840 3.777 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.223 -1.784 2.627 1.00 0.00 H +ATOM 91 H3 ALA B 1 -1.368 -0.883 3.218 1.00 0.00 H +ATOM 92 CA ALA B 1 -0.158 0.218 1.967 1.00 0.00 C +ATOM 93 HA ALA B 1 -0.706 0.008 1.089 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.688 1.550 2.424 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.162 1.974 3.316 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.682 2.379 1.647 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.758 1.496 2.726 1.00 0.00 H +ATOM 98 C ALA B 1 1.329 0.184 1.649 1.00 0.00 C +ATOM 99 O ALA B 1 1.725 -0.470 0.717 1.00 0.00 O +HETATM 100 N H2D B 2 2.124 0.939 2.344 1.00 0.00 N +HETATM 101 H H2D B 2 1.795 1.463 3.106 1.00 0.00 H +HETATM 102 CA H2D B 2 3.582 1.020 2.065 1.00 0.00 C +HETATM 103 HA H2D B 2 3.676 1.029 0.949 1.00 0.00 H +HETATM 104 CB H2D B 2 4.113 2.363 2.484 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.310 3.177 2.286 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.304 2.327 3.551 1.00 0.00 H +HETATM 107 CG H2D B 2 5.401 2.749 1.743 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.326 3.770 2.049 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.207 3.843 1.016 1.00 0.00 C +HETATM 110 HE1 H2D B 2 8.033 4.561 0.961 1.00 0.00 H +HETATM 111 NE2 H2D B 2 6.946 2.921 0.067 1.00 0.00 N +HETATM 112 HE2 H2D B 2 7.317 2.892 -0.881 1.00 0.00 H +HETATM 113 CD2 H2D B 2 5.811 2.227 0.521 1.00 0.00 C +HETATM 114 HD2 H2D B 2 5.266 1.427 -0.051 1.00 0.00 H +HETATM 115 P H2D B 2 6.354 4.888 3.546 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.930 3.843 4.533 1.00 0.00 O +HETATM 117 O2P H2D B 2 7.799 5.122 3.418 1.00 0.00 O +HETATM 118 O3P H2D B 2 5.511 6.078 3.289 1.00 0.00 O +HETATM 119 C H2D B 2 4.265 -0.282 2.560 1.00 0.00 C +HETATM 120 O H2D B 2 5.262 -0.760 2.026 1.00 0.00 O +HETATM 121 N H2D B 3 3.732 -0.974 3.610 1.00 0.00 N +HETATM 122 H H2D B 3 2.931 -0.479 4.081 1.00 0.00 H +HETATM 123 CA H2D B 3 4.420 -1.937 4.498 1.00 0.00 C +HETATM 124 HA H2D B 3 5.432 -1.629 4.899 1.00 0.00 H +HETATM 125 CB H2D B 3 3.576 -2.034 5.733 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.114 -2.556 6.489 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.404 -0.922 6.047 1.00 0.00 H +HETATM 128 CG H2D B 3 2.207 -2.856 5.640 1.00 0.00 C +HETATM 129 ND1 H2D B 3 0.949 -2.345 5.691 1.00 0.00 N +HETATM 130 CE1 H2D B 3 0.101 -3.301 5.224 1.00 0.00 C +HETATM 131 HE1 H2D B 3 -0.946 -3.131 5.073 1.00 0.00 H +HETATM 132 NE2 H2D B 3 0.820 -4.416 4.947 1.00 0.00 N +HETATM 133 HE2 H2D B 3 0.472 -5.021 4.227 1.00 0.00 H +HETATM 134 CD2 H2D B 3 2.140 -4.104 5.149 1.00 0.00 C +HETATM 135 HD2 H2D B 3 2.993 -4.585 4.693 1.00 0.00 H +HETATM 136 P H2D B 3 0.413 -0.660 6.252 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.216 -0.085 5.146 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.999 -0.866 5.900 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.909 -0.832 7.641 1.00 0.00 O +HETATM 140 C H2D B 3 4.877 -3.300 3.932 1.00 0.00 C +HETATM 141 O H2D B 3 5.523 -4.106 4.670 1.00 0.00 O +HETATM 142 N H2D B 4 4.731 -3.527 2.645 1.00 0.00 N +HETATM 143 H H2D B 4 4.295 -2.828 2.030 1.00 0.00 H +HETATM 144 CA H2D B 4 5.013 -4.730 1.956 1.00 0.00 C +HETATM 145 HA H2D B 4 5.460 -5.507 2.600 1.00 0.00 H +HETATM 146 CB H2D B 4 3.607 -5.267 1.435 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.769 -6.277 0.955 1.00 0.00 H +HETATM 148 HB3 H2D B 4 2.953 -5.295 2.315 1.00 0.00 H +HETATM 149 CG H2D B 4 2.786 -4.403 0.489 1.00 0.00 C +HETATM 150 ND1 H2D B 4 1.403 -4.286 0.370 1.00 0.00 N +HETATM 151 CE1 H2D B 4 1.189 -3.412 -0.637 1.00 0.00 C +HETATM 152 HE1 H2D B 4 0.234 -2.973 -0.799 1.00 0.00 H +HETATM 153 NE2 H2D B 4 2.272 -2.994 -1.147 1.00 0.00 N +HETATM 154 HE2 H2D B 4 2.305 -2.259 -1.803 1.00 0.00 H +HETATM 155 CD2 H2D B 4 3.337 -3.613 -0.485 1.00 0.00 C +HETATM 156 HD2 H2D B 4 4.394 -3.402 -0.655 1.00 0.00 H +HETATM 157 P H2D B 4 0.043 -4.898 1.531 1.00 0.00 P +HETATM 158 O1P H2D B 4 -0.691 -5.435 0.392 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.380 -5.846 2.540 1.00 0.00 O +HETATM 160 O3P H2D B 4 -0.168 -3.491 1.913 1.00 0.00 O +HETATM 161 C H2D B 4 6.109 -4.578 0.874 1.00 0.00 C +HETATM 162 O H2D B 4 6.451 -5.533 0.137 1.00 0.00 O +ATOM 163 N ALA B 5 6.819 -3.448 0.632 1.00 0.00 N +ATOM 164 H ALA B 5 6.808 -2.670 1.332 1.00 0.00 H +ATOM 165 CA ALA B 5 7.784 -3.167 -0.496 1.00 0.00 C +ATOM 166 HA ALA B 5 7.421 -3.812 -1.326 1.00 0.00 H +ATOM 167 CB ALA B 5 7.585 -1.708 -0.787 1.00 0.00 C +ATOM 168 HB1 ALA B 5 8.011 -1.150 0.078 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.296 -1.381 -1.511 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.547 -1.430 -1.224 1.00 0.00 H +ATOM 171 C ALA B 5 9.220 -3.564 -0.149 1.00 0.00 C +ATOM 172 O ALA B 5 9.582 -3.757 1.071 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.018 -3.789 -1.100 1.00 0.00 O +TER 174 ALA B 5 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -5.220 1.456 -3.910 1.00 0.00 N +ATOM 2 H ALA A 1 -4.558 0.780 -3.529 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.679 1.060 -4.734 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.894 1.622 -3.189 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.489 2.646 -4.308 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.959 2.349 -5.196 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.464 3.753 -4.687 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.085 4.133 -3.895 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.864 4.534 -5.177 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.115 3.342 -5.490 1.00 0.00 H +ATOM 11 C ALA A 1 -3.467 3.029 -3.231 1.00 0.00 C +ATOM 12 O ALA A 1 -2.702 2.206 -2.883 1.00 0.00 O +HETATM 13 N H2D A 2 -3.648 4.116 -2.494 1.00 0.00 N +HETATM 14 H H2D A 2 -4.335 4.853 -2.683 1.00 0.00 H +HETATM 15 CA H2D A 2 -2.894 4.441 -1.354 1.00 0.00 C +HETATM 16 HA H2D A 2 -1.964 3.840 -1.416 1.00 0.00 H +HETATM 17 CB H2D A 2 -2.542 5.970 -1.370 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -3.381 6.539 -1.712 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -2.366 6.310 -0.378 1.00 0.00 H +HETATM 20 CG H2D A 2 -1.253 6.167 -2.146 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -1.080 6.396 -3.500 1.00 0.00 N +HETATM 22 CE1 H2D A 2 0.254 6.301 -3.715 1.00 0.00 C +HETATM 23 HE1 H2D A 2 0.757 6.286 -4.670 1.00 0.00 H +HETATM 24 NE2 H2D A 2 0.810 5.828 -2.579 1.00 0.00 N +HETATM 25 HE2 H2D A 2 1.691 5.236 -2.569 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -0.073 5.796 -1.606 1.00 0.00 C +HETATM 27 HD2 H2D A 2 0.127 5.271 -0.697 1.00 0.00 H +HETATM 28 P H2D A 2 -2.458 6.464 -4.715 1.00 0.00 P +HETATM 29 O1P H2D A 2 -2.355 5.066 -5.070 1.00 0.00 O +HETATM 30 O2P H2D A 2 -3.805 6.926 -4.167 1.00 0.00 O +HETATM 31 O3P H2D A 2 -1.710 7.388 -5.578 1.00 0.00 O +HETATM 32 C H2D A 2 -3.365 3.880 0.038 1.00 0.00 C +HETATM 33 O H2D A 2 -2.691 4.143 1.113 1.00 0.00 O +HETATM 34 N H2D A 3 -4.472 3.123 0.081 1.00 0.00 N +HETATM 35 H H2D A 3 -5.030 3.021 -0.747 1.00 0.00 H +HETATM 36 CA H2D A 3 -4.474 2.052 1.072 1.00 0.00 C +HETATM 37 HA H2D A 3 -4.088 2.496 1.974 1.00 0.00 H +HETATM 38 CB H2D A 3 -5.903 1.610 1.298 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -6.052 1.069 2.278 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -6.423 2.583 1.382 1.00 0.00 H +HETATM 41 CG H2D A 3 -6.412 0.619 0.290 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -7.146 0.873 -0.849 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -7.367 -0.300 -1.486 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -7.987 -0.419 -2.383 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -6.645 -1.284 -0.898 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -6.783 -2.282 -1.174 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -6.098 -0.749 0.221 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -5.533 -1.282 0.979 1.00 0.00 H +HETATM 49 P H2D A 3 -7.951 2.347 -1.341 1.00 0.00 P +HETATM 50 O1P H2D A 3 -8.856 1.879 -2.382 1.00 0.00 O +HETATM 51 O2P H2D A 3 -8.542 3.153 -0.212 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.565 2.512 -1.732 1.00 0.00 O +HETATM 53 C H2D A 3 -3.503 0.895 0.781 1.00 0.00 C +HETATM 54 O H2D A 3 -3.259 -0.039 1.571 1.00 0.00 O +HETATM 55 N H2D A 4 -2.937 0.881 -0.372 1.00 0.00 N +HETATM 56 H H2D A 4 -3.241 1.581 -1.026 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.196 -0.248 -0.968 1.00 0.00 C +HETATM 58 HA H2D A 4 -1.982 -0.923 -0.161 1.00 0.00 H +HETATM 59 CB H2D A 4 -3.175 -0.908 -2.016 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -4.119 -0.390 -1.855 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -3.008 -0.543 -3.005 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.366 -2.406 -2.029 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.147 -3.195 -2.857 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.926 -4.438 -2.454 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.380 -5.264 -2.876 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.868 -4.483 -1.611 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.341 -5.281 -1.214 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.563 -3.215 -1.320 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.703 -2.968 -0.754 1.00 0.00 H +HETATM 70 P H2D A 4 -5.547 -2.728 -3.949 1.00 0.00 P +HETATM 71 O1P H2D A 4 -5.116 -3.660 -5.017 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.576 -3.124 -2.927 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.561 -1.305 -4.414 1.00 0.00 O +HETATM 74 C H2D A 4 -0.804 -0.020 -1.644 1.00 0.00 C +HETATM 75 O H2D A 4 -0.316 -0.911 -2.387 1.00 0.00 O +ATOM 76 N ALA A 5 -0.256 1.152 -1.463 1.00 0.00 N +ATOM 77 H ALA A 5 -0.686 1.757 -0.758 1.00 0.00 H +ATOM 78 CA ALA A 5 0.879 1.671 -2.242 1.00 0.00 C +ATOM 79 HA ALA A 5 1.552 0.863 -2.388 1.00 0.00 H +ATOM 80 CB ALA A 5 0.430 2.214 -3.623 1.00 0.00 C +ATOM 81 HB1 ALA A 5 0.047 1.304 -4.117 1.00 0.00 H +ATOM 82 HB2 ALA A 5 -0.446 2.884 -3.643 1.00 0.00 H +ATOM 83 HB3 ALA A 5 1.307 2.573 -4.256 1.00 0.00 H +ATOM 84 C ALA A 5 1.597 2.775 -1.437 1.00 0.00 C +ATOM 85 O ALA A 5 2.446 3.483 -1.967 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.209 2.939 -0.262 1.00 0.00 O +TER 87 ALA A 5 +ATOM 88 N ALA B 1 -0.463 -0.745 2.745 1.00 0.00 N +ATOM 89 H ALA B 1 -0.400 -0.754 3.771 1.00 0.00 H +ATOM 90 H2 ALA B 1 0.074 -1.558 2.416 1.00 0.00 H +ATOM 91 H3 ALA B 1 -1.397 -0.917 2.444 1.00 0.00 H +ATOM 92 CA ALA B 1 -0.017 0.451 2.015 1.00 0.00 C +ATOM 93 HA ALA B 1 -0.404 0.286 1.041 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.599 1.793 2.548 1.00 0.00 C +ATOM 95 HB1 ALA B 1 0.004 2.148 3.425 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.484 2.557 1.790 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.700 1.697 2.736 1.00 0.00 H +ATOM 98 C ALA B 1 1.486 0.398 1.781 1.00 0.00 C +ATOM 99 O ALA B 1 1.936 -0.503 1.157 1.00 0.00 O +HETATM 100 N H2D B 2 2.269 1.243 2.441 1.00 0.00 N +HETATM 101 H H2D B 2 1.838 2.084 2.857 1.00 0.00 H +HETATM 102 CA H2D B 2 3.684 1.153 2.483 1.00 0.00 C +HETATM 103 HA H2D B 2 3.973 0.885 1.459 1.00 0.00 H +HETATM 104 CB H2D B 2 4.301 2.521 2.863 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.699 3.397 2.720 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.630 2.432 3.926 1.00 0.00 H +HETATM 107 CG H2D B 2 5.574 2.845 2.136 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.648 3.657 2.499 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.484 3.625 1.432 1.00 0.00 C +HETATM 110 HE1 H2D B 2 8.345 4.263 1.410 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.028 2.886 0.445 1.00 0.00 N +HETATM 112 HE2 H2D B 2 7.450 2.791 -0.438 1.00 0.00 H +HETATM 113 CD2 H2D B 2 5.788 2.471 0.821 1.00 0.00 C +HETATM 114 HD2 H2D B 2 5.180 1.777 0.310 1.00 0.00 H +HETATM 115 P H2D B 2 6.850 4.831 3.917 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.970 4.461 4.995 1.00 0.00 O +HETATM 117 O2P H2D B 2 8.344 4.651 4.069 1.00 0.00 O +HETATM 118 O3P H2D B 2 6.432 6.083 3.252 1.00 0.00 O +HETATM 119 C H2D B 2 4.246 0.118 3.338 1.00 0.00 C +HETATM 120 O H2D B 2 5.419 -0.076 3.249 1.00 0.00 O +HETATM 121 N H2D B 3 3.500 -0.533 4.232 1.00 0.00 N +HETATM 122 H H2D B 3 2.586 -0.155 4.436 1.00 0.00 H +HETATM 123 CA H2D B 3 4.042 -1.559 5.100 1.00 0.00 C +HETATM 124 HA H2D B 3 4.802 -1.071 5.729 1.00 0.00 H +HETATM 125 CB H2D B 3 3.020 -2.025 6.138 1.00 0.00 C +HETATM 126 HB2 H2D B 3 3.513 -2.601 6.891 1.00 0.00 H +HETATM 127 HB3 H2D B 3 2.701 -1.100 6.593 1.00 0.00 H +HETATM 128 CG H2D B 3 1.779 -2.751 5.724 1.00 0.00 C +HETATM 129 ND1 H2D B 3 0.493 -2.176 5.632 1.00 0.00 N +HETATM 130 CE1 H2D B 3 -0.268 -3.055 4.933 1.00 0.00 C +HETATM 131 HE1 H2D B 3 -1.248 -2.789 4.679 1.00 0.00 H +HETATM 132 NE2 H2D B 3 0.450 -4.127 4.517 1.00 0.00 N +HETATM 133 HE2 H2D B 3 0.193 -4.742 3.720 1.00 0.00 H +HETATM 134 CD2 H2D B 3 1.706 -3.929 4.989 1.00 0.00 C +HETATM 135 HD2 H2D B 3 2.573 -4.567 4.716 1.00 0.00 H +HETATM 136 P H2D B 3 0.045 -0.489 6.232 1.00 0.00 P +HETATM 137 O1P H2D B 3 0.864 0.077 5.122 1.00 0.00 O +HETATM 138 O2P H2D B 3 -1.393 -0.720 6.017 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.541 -0.487 7.640 1.00 0.00 O +HETATM 140 C H2D B 3 4.677 -2.767 4.430 1.00 0.00 C +HETATM 141 O H2D B 3 5.315 -3.563 5.083 1.00 0.00 O +HETATM 142 N H2D B 4 4.540 -2.928 3.090 1.00 0.00 N +HETATM 143 H H2D B 4 4.094 -2.174 2.618 1.00 0.00 H +HETATM 144 CA H2D B 4 4.652 -4.208 2.400 1.00 0.00 C +HETATM 145 HA H2D B 4 4.952 -4.923 3.199 1.00 0.00 H +HETATM 146 CB H2D B 4 3.268 -4.620 1.830 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.427 -5.555 1.273 1.00 0.00 H +HETATM 148 HB3 H2D B 4 2.660 -4.767 2.660 1.00 0.00 H +HETATM 149 CG H2D B 4 2.648 -3.781 0.749 1.00 0.00 C +HETATM 150 ND1 H2D B 4 1.309 -3.783 0.406 1.00 0.00 N +HETATM 151 CE1 H2D B 4 1.199 -2.995 -0.689 1.00 0.00 C +HETATM 152 HE1 H2D B 4 0.322 -2.905 -1.237 1.00 0.00 H +HETATM 153 NE2 H2D B 4 2.369 -2.443 -1.014 1.00 0.00 N +HETATM 154 HE2 H2D B 4 2.462 -1.747 -1.650 1.00 0.00 H +HETATM 155 CD2 H2D B 4 3.250 -2.876 -0.048 1.00 0.00 C +HETATM 156 HD2 H2D B 4 4.262 -2.513 0.077 1.00 0.00 H +HETATM 157 P H2D B 4 -0.061 -4.687 1.167 1.00 0.00 P +HETATM 158 O1P H2D B 4 -0.618 -5.091 -0.147 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.185 -5.774 2.146 1.00 0.00 O +HETATM 160 O3P H2D B 4 -0.495 -3.336 1.537 1.00 0.00 O +HETATM 161 C H2D B 4 5.780 -4.261 1.335 1.00 0.00 C +HETATM 162 O H2D B 4 5.788 -5.171 0.519 1.00 0.00 O +ATOM 163 N ALA B 5 6.662 -3.284 1.269 1.00 0.00 N +ATOM 164 H ALA B 5 6.465 -2.528 1.917 1.00 0.00 H +ATOM 165 CA ALA B 5 7.602 -3.065 0.125 1.00 0.00 C +ATOM 166 HA ALA B 5 7.047 -3.300 -0.806 1.00 0.00 H +ATOM 167 CB ALA B 5 8.066 -1.602 0.178 1.00 0.00 C +ATOM 168 HB1 ALA B 5 8.689 -1.438 1.079 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.778 -1.453 -0.696 1.00 0.00 H +ATOM 170 HB3 ALA B 5 7.263 -0.861 0.243 1.00 0.00 H +ATOM 171 C ALA B 5 8.813 -4.022 0.112 1.00 0.00 C +ATOM 172 O ALA B 5 9.235 -4.439 1.215 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.317 -4.243 -0.986 1.00 0.00 O +TER 174 ALA B 5 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -5.598 1.631 -3.935 1.00 0.00 N +ATOM 2 H ALA A 1 -5.017 0.820 -4.103 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.416 1.545 -4.553 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.979 1.561 -2.990 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.753 2.832 -4.161 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.161 2.713 -5.042 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.668 4.035 -4.393 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.214 4.292 -3.546 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.079 4.888 -4.774 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.370 3.900 -5.225 1.00 0.00 H +ATOM 11 C ALA A 1 -3.776 3.037 -2.977 1.00 0.00 C +ATOM 12 O ALA A 1 -3.224 2.078 -2.479 1.00 0.00 O +HETATM 13 N H2D A 2 -3.637 4.241 -2.407 1.00 0.00 N +HETATM 14 H H2D A 2 -3.977 5.072 -2.943 1.00 0.00 H +HETATM 15 CA H2D A 2 -2.743 4.469 -1.195 1.00 0.00 C +HETATM 16 HA H2D A 2 -1.846 3.755 -1.326 1.00 0.00 H +HETATM 17 CB H2D A 2 -2.193 5.916 -1.027 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -2.968 6.686 -1.207 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -1.738 6.090 0.002 1.00 0.00 H +HETATM 20 CG H2D A 2 -1.057 5.970 -1.987 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -1.027 6.050 -3.380 1.00 0.00 N +HETATM 22 CE1 H2D A 2 0.210 5.842 -3.693 1.00 0.00 C +HETATM 23 HE1 H2D A 2 0.495 5.685 -4.718 1.00 0.00 H +HETATM 24 NE2 H2D A 2 0.982 5.519 -2.643 1.00 0.00 N +HETATM 25 HE2 H2D A 2 1.782 4.854 -2.637 1.00 0.00 H +HETATM 26 CD2 H2D A 2 0.191 5.679 -1.499 1.00 0.00 C +HETATM 27 HD2 H2D A 2 0.503 5.431 -0.503 1.00 0.00 H +HETATM 28 P H2D A 2 -2.303 6.507 -4.612 1.00 0.00 P +HETATM 29 O1P H2D A 2 -2.281 5.005 -4.934 1.00 0.00 O +HETATM 30 O2P H2D A 2 -3.526 6.950 -3.883 1.00 0.00 O +HETATM 31 O3P H2D A 2 -1.730 7.514 -5.595 1.00 0.00 O +HETATM 32 C H2D A 2 -3.213 3.792 0.122 1.00 0.00 C +HETATM 33 O H2D A 2 -2.543 3.955 1.125 1.00 0.00 O +HETATM 34 N H2D A 3 -4.258 2.958 0.145 1.00 0.00 N +HETATM 35 H H2D A 3 -4.804 2.859 -0.687 1.00 0.00 H +HETATM 36 CA H2D A 3 -4.412 1.915 1.173 1.00 0.00 C +HETATM 37 HA H2D A 3 -4.195 2.210 2.129 1.00 0.00 H +HETATM 38 CB H2D A 3 -5.834 1.450 1.306 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -5.898 1.075 2.329 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -6.486 2.320 1.302 1.00 0.00 H +HETATM 41 CG H2D A 3 -6.373 0.456 0.252 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -6.877 0.699 -0.998 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -7.111 -0.470 -1.520 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -7.661 -0.597 -2.422 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -6.727 -1.474 -0.747 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -6.673 -2.434 -1.079 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -6.202 -0.910 0.422 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -5.841 -1.484 1.265 1.00 0.00 H +HETATM 49 P H2D A 3 -7.751 2.294 -1.490 1.00 0.00 P +HETATM 50 O1P H2D A 3 -8.439 1.761 -2.722 1.00 0.00 O +HETATM 51 O2P H2D A 3 -8.627 2.896 -0.441 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.359 2.793 -1.614 1.00 0.00 O +HETATM 53 C H2D A 3 -3.451 0.715 0.926 1.00 0.00 C +HETATM 54 O H2D A 3 -3.355 -0.273 1.645 1.00 0.00 O +HETATM 55 N H2D A 4 -2.652 0.731 -0.133 1.00 0.00 N +HETATM 56 H H2D A 4 -2.708 1.566 -0.722 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.105 -0.439 -0.759 1.00 0.00 C +HETATM 58 HA H2D A 4 -1.872 -1.112 0.003 1.00 0.00 H +HETATM 59 CB H2D A 4 -3.200 -1.010 -1.697 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -4.121 -0.361 -1.550 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -2.885 -0.904 -2.808 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.632 -2.338 -1.337 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.385 -3.147 -2.226 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.290 -4.373 -1.648 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.544 -5.329 -2.182 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -3.666 -4.299 -0.484 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -3.266 -5.103 -0.018 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -3.369 -3.025 -0.174 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -2.794 -2.705 0.661 1.00 0.00 H +HETATM 70 P H2D A 4 -5.256 -2.679 -3.722 1.00 0.00 P +HETATM 71 O1P H2D A 4 -4.635 -3.554 -4.727 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.452 -3.178 -3.036 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.230 -1.187 -3.877 1.00 0.00 O +HETATM 74 C H2D A 4 -0.903 -0.142 -1.629 1.00 0.00 C +HETATM 75 O H2D A 4 -0.416 -0.921 -2.377 1.00 0.00 O +ATOM 76 N ALA A 5 -0.412 1.111 -1.594 1.00 0.00 N +ATOM 77 H ALA A 5 -0.961 1.845 -1.143 1.00 0.00 H +ATOM 78 CA ALA A 5 0.754 1.639 -2.321 1.00 0.00 C +ATOM 79 HA ALA A 5 1.386 0.810 -2.617 1.00 0.00 H +ATOM 80 CB ALA A 5 0.243 2.191 -3.742 1.00 0.00 C +ATOM 81 HB1 ALA A 5 -0.183 1.411 -4.388 1.00 0.00 H +ATOM 82 HB2 ALA A 5 -0.444 2.990 -3.560 1.00 0.00 H +ATOM 83 HB3 ALA A 5 1.091 2.583 -4.243 1.00 0.00 H +ATOM 84 C ALA A 5 1.608 2.625 -1.553 1.00 0.00 C +ATOM 85 O ALA A 5 2.535 3.227 -2.196 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.287 2.779 -0.344 1.00 0.00 O +TER 87 ALA A 5 +ATOM 88 N ALA B 1 -0.584 -0.376 2.654 1.00 0.00 N +ATOM 89 H ALA B 1 -0.289 -0.197 3.647 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.274 -1.217 2.332 1.00 0.00 H +ATOM 91 H3 ALA B 1 -1.615 -0.342 2.588 1.00 0.00 H +ATOM 92 CA ALA B 1 -0.046 0.732 1.844 1.00 0.00 C +ATOM 93 HA ALA B 1 -0.546 0.739 0.878 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.414 2.125 2.427 1.00 0.00 C +ATOM 95 HB1 ALA B 1 0.067 2.411 3.343 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.191 2.825 1.640 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.509 2.149 2.670 1.00 0.00 H +ATOM 98 C ALA B 1 1.453 0.572 1.624 1.00 0.00 C +ATOM 99 O ALA B 1 1.885 -0.343 0.908 1.00 0.00 O +HETATM 100 N H2D B 2 2.356 1.319 2.325 1.00 0.00 N +HETATM 101 H H2D B 2 2.045 1.962 3.036 1.00 0.00 H +HETATM 102 CA H2D B 2 3.719 1.307 2.085 1.00 0.00 C +HETATM 103 HA H2D B 2 3.852 1.081 1.019 1.00 0.00 H +HETATM 104 CB H2D B 2 4.279 2.736 2.334 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.404 3.443 2.174 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.506 2.789 3.423 1.00 0.00 H +HETATM 107 CG H2D B 2 5.433 3.252 1.534 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.347 4.143 2.024 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.091 4.582 0.947 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.760 5.456 1.084 1.00 0.00 H +HETATM 111 NE2 H2D B 2 6.634 3.955 -0.186 1.00 0.00 N +HETATM 112 HE2 H2D B 2 6.777 4.400 -1.116 1.00 0.00 H +HETATM 113 CD2 H2D B 2 5.528 3.192 0.201 1.00 0.00 C +HETATM 114 HD2 H2D B 2 4.982 2.610 -0.576 1.00 0.00 H +HETATM 115 P H2D B 2 6.745 4.485 3.773 1.00 0.00 P +HETATM 116 O1P H2D B 2 6.312 3.921 5.037 1.00 0.00 O +HETATM 117 O2P H2D B 2 8.179 4.276 3.365 1.00 0.00 O +HETATM 118 O3P H2D B 2 6.103 5.788 3.395 1.00 0.00 O +HETATM 119 C H2D B 2 4.515 0.290 2.860 1.00 0.00 C +HETATM 120 O H2D B 2 5.556 -0.114 2.374 1.00 0.00 O +HETATM 121 N H2D B 3 3.991 -0.226 4.028 1.00 0.00 N +HETATM 122 H H2D B 3 3.122 0.201 4.248 1.00 0.00 H +HETATM 123 CA H2D B 3 4.547 -1.344 4.907 1.00 0.00 C +HETATM 124 HA H2D B 3 5.427 -0.910 5.397 1.00 0.00 H +HETATM 125 CB H2D B 3 3.615 -1.668 6.054 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.089 -2.456 6.651 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.300 -0.782 6.613 1.00 0.00 H +HETATM 128 CG H2D B 3 2.284 -2.335 5.626 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.008 -1.811 5.479 1.00 0.00 N +HETATM 130 CE1 H2D B 3 0.228 -2.800 5.010 1.00 0.00 C +HETATM 131 HE1 H2D B 3 -0.816 -2.622 4.702 1.00 0.00 H +HETATM 132 NE2 H2D B 3 0.881 -3.913 4.793 1.00 0.00 N +HETATM 133 HE2 H2D B 3 0.573 -4.821 4.394 1.00 0.00 H +HETATM 134 CD2 H2D B 3 2.156 -3.671 5.233 1.00 0.00 C +HETATM 135 HD2 H2D B 3 3.028 -4.326 5.123 1.00 0.00 H +HETATM 136 P H2D B 3 0.376 -0.072 5.846 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.356 0.382 4.797 1.00 0.00 O +HETATM 138 O2P H2D B 3 -1.046 0.014 5.504 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.823 -0.441 7.200 1.00 0.00 O +HETATM 140 C H2D B 3 4.878 -2.716 4.260 1.00 0.00 C +HETATM 141 O H2D B 3 5.553 -3.598 4.794 1.00 0.00 O +HETATM 142 N H2D B 4 4.378 -2.923 3.046 1.00 0.00 N +HETATM 143 H H2D B 4 3.923 -2.129 2.621 1.00 0.00 H +HETATM 144 CA H2D B 4 4.412 -4.214 2.295 1.00 0.00 C +HETATM 145 HA H2D B 4 4.729 -4.904 3.027 1.00 0.00 H +HETATM 146 CB H2D B 4 2.976 -4.615 1.878 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.166 -5.553 1.404 1.00 0.00 H +HETATM 148 HB3 H2D B 4 2.336 -4.704 2.777 1.00 0.00 H +HETATM 149 CG H2D B 4 2.229 -3.950 0.771 1.00 0.00 C +HETATM 150 ND1 H2D B 4 0.828 -4.058 0.593 1.00 0.00 N +HETATM 151 CE1 H2D B 4 0.458 -3.368 -0.496 1.00 0.00 C +HETATM 152 HE1 H2D B 4 -0.576 -3.206 -0.688 1.00 0.00 H +HETATM 153 NE2 H2D B 4 1.564 -2.780 -1.051 1.00 0.00 N +HETATM 154 HE2 H2D B 4 1.570 -2.179 -1.853 1.00 0.00 H +HETATM 155 CD2 H2D B 4 2.698 -3.252 -0.320 1.00 0.00 C +HETATM 156 HD2 H2D B 4 3.725 -2.936 -0.350 1.00 0.00 H +HETATM 157 P H2D B 4 -0.469 -4.832 1.685 1.00 0.00 P +HETATM 158 O1P H2D B 4 -1.301 -5.361 0.570 1.00 0.00 O +HETATM 159 O2P H2D B 4 -0.289 -5.697 2.900 1.00 0.00 O +HETATM 160 O3P H2D B 4 -0.784 -3.439 2.069 1.00 0.00 O +HETATM 161 C H2D B 4 5.467 -4.406 1.201 1.00 0.00 C +HETATM 162 O H2D B 4 5.352 -5.350 0.442 1.00 0.00 O +ATOM 163 N ALA B 5 6.496 -3.532 1.187 1.00 0.00 N +ATOM 164 H ALA B 5 6.465 -2.742 1.825 1.00 0.00 H +ATOM 165 CA ALA B 5 7.397 -3.402 0.003 1.00 0.00 C +ATOM 166 HA ALA B 5 6.890 -3.854 -0.892 1.00 0.00 H +ATOM 167 CB ALA B 5 7.642 -1.940 -0.214 1.00 0.00 C +ATOM 168 HB1 ALA B 5 8.226 -1.470 0.637 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.197 -1.822 -1.140 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.637 -1.472 -0.432 1.00 0.00 H +ATOM 171 C ALA B 5 8.713 -4.173 0.052 1.00 0.00 C +ATOM 172 O ALA B 5 9.265 -4.207 1.189 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.322 -4.503 -1.016 1.00 0.00 O +TER 174 ALA B 5 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -5.591 1.312 -3.475 1.00 0.00 N +ATOM 2 H ALA A 1 -4.947 0.539 -3.249 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.251 1.024 -4.204 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.065 1.616 -2.571 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.768 2.500 -3.930 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.298 2.291 -4.860 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.801 3.624 -4.193 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.249 4.106 -3.313 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.395 4.377 -4.873 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.708 3.222 -4.542 1.00 0.00 H +ATOM 11 C ALA A 1 -3.748 2.867 -2.837 1.00 0.00 C +ATOM 12 O ALA A 1 -3.066 1.957 -2.434 1.00 0.00 O +HETATM 13 N H2D A 2 -3.620 4.063 -2.351 1.00 0.00 N +HETATM 14 H H2D A 2 -4.302 4.736 -2.665 1.00 0.00 H +HETATM 15 CA H2D A 2 -2.719 4.415 -1.231 1.00 0.00 C +HETATM 16 HA H2D A 2 -1.795 3.871 -1.516 1.00 0.00 H +HETATM 17 CB H2D A 2 -2.471 5.918 -1.169 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -3.312 6.550 -1.465 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -2.171 6.248 -0.167 1.00 0.00 H +HETATM 20 CG H2D A 2 -1.254 6.094 -2.083 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -1.282 6.126 -3.489 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -0.061 5.875 -3.953 1.00 0.00 C +HETATM 23 HE1 H2D A 2 0.036 5.477 -4.959 1.00 0.00 H +HETATM 24 NE2 H2D A 2 0.681 5.546 -2.925 1.00 0.00 N +HETATM 25 HE2 H2D A 2 1.546 4.977 -2.946 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -0.005 5.708 -1.704 1.00 0.00 C +HETATM 27 HD2 H2D A 2 0.414 5.473 -0.708 1.00 0.00 H +HETATM 28 P H2D A 2 -2.801 6.320 -4.591 1.00 0.00 P +HETATM 29 O1P H2D A 2 -2.563 5.089 -5.380 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.146 6.420 -3.992 1.00 0.00 O +HETATM 31 O3P H2D A 2 -2.160 7.548 -4.969 1.00 0.00 O +HETATM 32 C H2D A 2 -3.110 3.785 0.159 1.00 0.00 C +HETATM 33 O H2D A 2 -2.497 4.031 1.209 1.00 0.00 O +HETATM 34 N H2D A 3 -4.151 2.984 0.302 1.00 0.00 N +HETATM 35 H H2D A 3 -4.793 2.890 -0.417 1.00 0.00 H +HETATM 36 CA H2D A 3 -4.193 1.967 1.382 1.00 0.00 C +HETATM 37 HA H2D A 3 -3.905 2.438 2.356 1.00 0.00 H +HETATM 38 CB H2D A 3 -5.571 1.552 1.685 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -5.400 1.028 2.634 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -6.284 2.363 1.832 1.00 0.00 H +HETATM 41 CG H2D A 3 -6.157 0.499 0.707 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -6.904 0.664 -0.424 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -7.013 -0.540 -1.001 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -7.440 -0.756 -1.959 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -6.421 -1.464 -0.265 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -6.372 -2.469 -0.537 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -5.918 -0.823 0.901 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -5.264 -1.206 1.674 1.00 0.00 H +HETATM 49 P H2D A 3 -7.798 2.206 -0.959 1.00 0.00 P +HETATM 50 O1P H2D A 3 -8.373 1.681 -2.219 1.00 0.00 O +HETATM 51 O2P H2D A 3 -8.713 2.741 0.118 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.462 2.804 -1.192 1.00 0.00 O +HETATM 53 C H2D A 3 -3.184 0.794 1.137 1.00 0.00 C +HETATM 54 O H2D A 3 -3.143 -0.116 1.968 1.00 0.00 O +HETATM 55 N H2D A 4 -2.476 0.763 0.009 1.00 0.00 N +HETATM 56 H H2D A 4 -2.631 1.585 -0.668 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.005 -0.419 -0.681 1.00 0.00 C +HETATM 58 HA H2D A 4 -1.587 -1.132 0.019 1.00 0.00 H +HETATM 59 CB H2D A 4 -3.156 -0.979 -1.446 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -4.061 -0.588 -0.989 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -3.068 -0.694 -2.449 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.357 -2.490 -1.249 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.097 -3.297 -2.069 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.062 -4.518 -1.520 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.499 -5.445 -1.973 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -3.352 -4.491 -0.387 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -3.075 -5.304 0.176 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -3.061 -3.246 -0.104 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -2.753 -2.922 0.863 1.00 0.00 H +HETATM 70 P H2D A 4 -5.147 -2.818 -3.533 1.00 0.00 P +HETATM 71 O1P H2D A 4 -4.847 -3.866 -4.544 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.329 -3.097 -2.593 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.064 -1.361 -3.935 1.00 0.00 O +HETATM 74 C H2D A 4 -0.762 -0.177 -1.552 1.00 0.00 C +HETATM 75 O H2D A 4 -0.259 -1.160 -2.085 1.00 0.00 O +ATOM 76 N ALA A 5 -0.292 1.052 -1.679 1.00 0.00 N +ATOM 77 H ALA A 5 -0.836 1.694 -1.182 1.00 0.00 H +ATOM 78 CA ALA A 5 0.869 1.556 -2.437 1.00 0.00 C +ATOM 79 HA ALA A 5 1.726 0.849 -2.353 1.00 0.00 H +ATOM 80 CB ALA A 5 0.324 1.831 -3.877 1.00 0.00 C +ATOM 81 HB1 ALA A 5 -0.031 0.874 -4.229 1.00 0.00 H +ATOM 82 HB2 ALA A 5 -0.556 2.432 -3.862 1.00 0.00 H +ATOM 83 HB3 ALA A 5 1.105 2.321 -4.532 1.00 0.00 H +ATOM 84 C ALA A 5 1.508 2.801 -1.682 1.00 0.00 C +ATOM 85 O ALA A 5 2.333 3.423 -2.359 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.023 3.148 -0.613 1.00 0.00 O +TER 87 ALA A 5 +ATOM 88 N ALA B 1 -0.173 -0.643 2.672 1.00 0.00 N +ATOM 89 H ALA B 1 0.266 -0.692 3.576 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.116 -1.534 2.221 1.00 0.00 H +ATOM 91 H3 ALA B 1 -1.156 -0.512 2.861 1.00 0.00 H +ATOM 92 CA ALA B 1 0.307 0.505 1.879 1.00 0.00 C +ATOM 93 HA ALA B 1 -0.140 0.356 0.914 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.099 1.911 2.428 1.00 0.00 C +ATOM 95 HB1 ALA B 1 0.312 2.173 3.357 1.00 0.00 H +ATOM 96 HB2 ALA B 1 0.003 2.750 1.700 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.144 1.910 2.676 1.00 0.00 H +ATOM 98 C ALA B 1 1.831 0.434 1.589 1.00 0.00 C +ATOM 99 O ALA B 1 2.171 -0.323 0.752 1.00 0.00 O +HETATM 100 N H2D B 2 2.700 1.167 2.328 1.00 0.00 N +HETATM 101 H H2D B 2 2.427 1.623 3.208 1.00 0.00 H +HETATM 102 CA H2D B 2 4.209 1.063 2.124 1.00 0.00 C +HETATM 103 HA H2D B 2 4.351 0.859 1.064 1.00 0.00 H +HETATM 104 CB H2D B 2 4.930 2.314 2.566 1.00 0.00 C +HETATM 105 HB2 H2D B 2 4.559 2.674 3.502 1.00 0.00 H +HETATM 106 HB3 H2D B 2 5.988 2.170 2.727 1.00 0.00 H +HETATM 107 CG H2D B 2 4.831 3.519 1.639 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.652 4.618 1.605 1.00 0.00 N +HETATM 109 CE1 H2D B 2 5.307 5.349 0.505 1.00 0.00 C +HETATM 110 HE1 H2D B 2 5.827 6.190 0.166 1.00 0.00 H +HETATM 111 NE2 H2D B 2 4.234 4.815 -0.100 1.00 0.00 N +HETATM 112 HE2 H2D B 2 3.924 5.064 -1.036 1.00 0.00 H +HETATM 113 CD2 H2D B 2 3.947 3.638 0.585 1.00 0.00 C +HETATM 114 HD2 H2D B 2 3.112 2.988 0.334 1.00 0.00 H +HETATM 115 P H2D B 2 6.995 5.122 2.797 1.00 0.00 P +HETATM 116 O1P H2D B 2 7.045 4.350 4.023 1.00 0.00 O +HETATM 117 O2P H2D B 2 8.125 4.899 1.908 1.00 0.00 O +HETATM 118 O3P H2D B 2 6.430 6.484 2.880 1.00 0.00 O +HETATM 119 C H2D B 2 4.837 -0.180 2.807 1.00 0.00 C +HETATM 120 O H2D B 2 6.010 -0.472 2.534 1.00 0.00 O +HETATM 121 N H2D B 3 4.081 -0.829 3.617 1.00 0.00 N +HETATM 122 H H2D B 3 3.186 -0.427 3.797 1.00 0.00 H +HETATM 123 CA H2D B 3 4.652 -1.867 4.562 1.00 0.00 C +HETATM 124 HA H2D B 3 5.565 -1.482 5.025 1.00 0.00 H +HETATM 125 CB H2D B 3 3.693 -1.936 5.803 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.260 -2.545 6.526 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.647 -0.923 6.291 1.00 0.00 H +HETATM 128 CG H2D B 3 2.330 -2.560 5.619 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.115 -1.901 5.662 1.00 0.00 N +HETATM 130 CE1 H2D B 3 0.156 -2.810 5.513 1.00 0.00 C +HETATM 131 HE1 H2D B 3 -0.853 -2.502 5.390 1.00 0.00 H +HETATM 132 NE2 H2D B 3 0.674 -3.985 5.160 1.00 0.00 N +HETATM 133 HE2 H2D B 3 0.107 -4.762 4.864 1.00 0.00 H +HETATM 134 CD2 H2D B 3 2.079 -3.849 5.260 1.00 0.00 C +HETATM 135 HD2 H2D B 3 2.831 -4.651 4.958 1.00 0.00 H +HETATM 136 P H2D B 3 0.830 -0.071 6.051 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.561 0.239 4.805 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.641 -0.169 5.893 1.00 0.00 O +HETATM 139 O3P H2D B 3 1.399 0.353 7.336 1.00 0.00 O +HETATM 140 C H2D B 3 4.911 -3.247 3.904 1.00 0.00 C +HETATM 141 O H2D B 3 5.128 -4.233 4.586 1.00 0.00 O +HETATM 142 N H2D B 4 4.780 -3.326 2.596 1.00 0.00 N +HETATM 143 H H2D B 4 4.722 -2.470 2.059 1.00 0.00 H +HETATM 144 CA H2D B 4 4.572 -4.670 1.869 1.00 0.00 C +HETATM 145 HA H2D B 4 5.057 -5.523 2.342 1.00 0.00 H +HETATM 146 CB H2D B 4 3.053 -4.979 1.937 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.044 -5.997 1.742 1.00 0.00 H +HETATM 148 HB3 H2D B 4 2.752 -4.815 2.899 1.00 0.00 H +HETATM 149 CG H2D B 4 2.067 -4.255 1.021 1.00 0.00 C +HETATM 150 ND1 H2D B 4 0.674 -4.347 1.075 1.00 0.00 N +HETATM 151 CE1 H2D B 4 0.233 -3.643 0.040 1.00 0.00 C +HETATM 152 HE1 H2D B 4 -0.837 -3.586 -0.206 1.00 0.00 H +HETATM 153 NE2 H2D B 4 1.234 -2.926 -0.515 1.00 0.00 N +HETATM 154 HE2 H2D B 4 1.181 -2.202 -1.295 1.00 0.00 H +HETATM 155 CD2 H2D B 4 2.399 -3.261 0.099 1.00 0.00 C +HETATM 156 HD2 H2D B 4 3.379 -2.988 -0.241 1.00 0.00 H +HETATM 157 P H2D B 4 -0.404 -5.234 2.319 1.00 0.00 P +HETATM 158 O1P H2D B 4 -1.177 -5.883 1.272 1.00 0.00 O +HETATM 159 O2P H2D B 4 -0.028 -6.037 3.497 1.00 0.00 O +HETATM 160 O3P H2D B 4 -0.854 -3.800 2.577 1.00 0.00 O +HETATM 161 C H2D B 4 5.281 -4.728 0.468 1.00 0.00 C +HETATM 162 O H2D B 4 4.851 -5.518 -0.373 1.00 0.00 O +ATOM 163 N ALA B 5 6.238 -3.775 0.223 1.00 0.00 N +ATOM 164 H ALA B 5 6.739 -3.344 1.001 1.00 0.00 H +ATOM 165 CA ALA B 5 6.844 -3.521 -1.068 1.00 0.00 C +ATOM 166 HA ALA B 5 6.389 -4.130 -1.825 1.00 0.00 H +ATOM 167 CB ALA B 5 6.685 -2.068 -1.461 1.00 0.00 C +ATOM 168 HB1 ALA B 5 7.083 -1.521 -0.685 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.115 -1.894 -2.447 1.00 0.00 H +ATOM 170 HB3 ALA B 5 5.635 -1.782 -1.427 1.00 0.00 H +ATOM 171 C ALA B 5 8.305 -3.988 -1.100 1.00 0.00 C +ATOM 172 O ALA B 5 8.810 -4.422 -0.036 1.00 0.00 O +ATOM 173 OXT ALA B 5 8.681 -4.210 -2.239 1.00 0.00 O +TER 174 ALA B 5 +ENDMDL +CONECT 11 13 +CONECT 13 11 14 15 +CONECT 14 13 +CONECT 15 13 16 17 32 +CONECT 16 15 +CONECT 17 15 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 26 +CONECT 21 20 22 28 +CONECT 22 21 23 24 +CONECT 23 22 +CONECT 24 22 25 26 +CONECT 25 24 +CONECT 26 20 24 27 +CONECT 27 26 +CONECT 28 21 29 30 31 +CONECT 29 28 +CONECT 30 28 +CONECT 31 28 +CONECT 32 15 33 34 +CONECT 33 32 +CONECT 34 32 35 36 +CONECT 35 34 +CONECT 36 34 37 38 53 +CONECT 37 36 +CONECT 38 36 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 47 +CONECT 42 41 43 49 +CONECT 43 42 44 45 +CONECT 44 43 +CONECT 45 43 46 47 +CONECT 46 45 +CONECT 47 41 45 48 +CONECT 48 47 +CONECT 49 42 50 51 52 +CONECT 50 49 +CONECT 51 49 +CONECT 52 49 +CONECT 53 36 54 55 +CONECT 54 53 +CONECT 55 53 56 57 +CONECT 56 55 +CONECT 57 55 58 59 74 +CONECT 58 57 +CONECT 59 57 60 61 62 +CONECT 60 59 +CONECT 61 59 +CONECT 62 59 63 68 +CONECT 63 62 64 70 +CONECT 64 63 65 66 +CONECT 65 64 +CONECT 66 64 67 68 +CONECT 67 66 +CONECT 68 62 66 69 +CONECT 69 68 +CONECT 70 63 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 70 +CONECT 74 76 57 75 +CONECT 75 74 +CONECT 76 74 +CONECT 98 100 +CONECT 100 98 101 102 +CONECT 101 100 +CONECT 102 100 103 104 119 +CONECT 103 102 +CONECT 104 102 105 106 107 +CONECT 105 104 +CONECT 106 104 +CONECT 107 104 108 113 +CONECT 108 107 109 115 +CONECT 109 108 110 111 +CONECT 110 109 +CONECT 111 109 112 113 +CONECT 112 111 +CONECT 113 107 111 114 +CONECT 114 113 +CONECT 115 108 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 +CONECT 119 102 120 121 +CONECT 120 119 +CONECT 121 119 122 123 +CONECT 122 121 +CONECT 123 121 124 125 140 +CONECT 124 123 +CONECT 125 123 126 127 128 +CONECT 126 125 +CONECT 127 125 +CONECT 128 125 129 134 +CONECT 129 128 130 136 +CONECT 130 129 131 132 +CONECT 131 130 +CONECT 132 130 133 134 +CONECT 133 132 +CONECT 134 128 132 135 +CONECT 135 134 +CONECT 136 129 137 138 139 +CONECT 137 136 +CONECT 138 136 +CONECT 139 136 +CONECT 140 123 141 142 +CONECT 141 140 +CONECT 142 140 143 144 +CONECT 143 142 +CONECT 144 142 145 146 161 +CONECT 145 144 +CONECT 146 144 147 148 149 +CONECT 147 146 +CONECT 148 146 +CONECT 149 146 150 155 +CONECT 150 149 151 157 +CONECT 151 150 152 153 +CONECT 152 151 +CONECT 153 151 154 155 +CONECT 154 153 +CONECT 155 149 153 156 +CONECT 156 155 +CONECT 157 150 158 159 160 +CONECT 158 157 +CONECT 159 157 +CONECT 160 157 +CONECT 161 163 144 162 +CONECT 162 161 +CONECT 163 161 +END diff --git a/amber/test/cases/protein.17/test.0.leap b/amber/test/cases/protein.17/test.0.leap new file mode 100644 index 00000000..cdb2e479 --- /dev/null +++ b/amber/test/cases/protein.17/test.0.leap @@ -0,0 +1,10 @@ +source oldff/leaprc.ff14SB +source leaprc.phosaa14SB +chain_1 = sequence { NALA ALA H1D H1E H2E ALA CALA } +chain_2 = sequence { NALA ALA H1D H1E H2E ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.17/test.1.leap b/amber/test/cases/protein.17/test.1.leap new file mode 100644 index 00000000..13d7e67c --- /dev/null +++ b/amber/test/cases/protein.17/test.1.leap @@ -0,0 +1,10 @@ +source leaprc.protein.ff19SB +source leaprc.phosaa19SB +chain_1 = sequence { NALA ALA H1D H1E H2E ALA CALA } +chain_2 = sequence { NALA ALA H1D H1E H2E ALA CALA } +test_case = sequence { chain_1 chain_2 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/protein.17/test.json b/amber/test/cases/protein.17/test.json new file mode 100644 index 00000000..ccb822a9 --- /dev/null +++ b/amber/test/cases/protein.17/test.json @@ -0,0 +1,22 @@ +[ + [ + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] + ], + [ + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] + ] +] \ No newline at end of file diff --git a/amber/test/cases/protein.17/test.pdb b/amber/test/cases/protein.17/test.pdb new file mode 100644 index 00000000..b33cbfcd --- /dev/null +++ b/amber/test/cases/protein.17/test.pdb @@ -0,0 +1,1236 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +MODEL 1 +ATOM 1 N ALA A 1 -4.772 -5.468 1.534 1.00 0.00 N +ATOM 2 H ALA A 1 -5.152 -6.190 0.823 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.237 -4.812 0.975 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.620 -5.008 1.900 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.986 -6.145 2.563 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.954 -5.278 3.249 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.697 -7.241 3.346 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.826 -6.996 3.538 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.483 -8.221 2.941 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -4.318 -7.365 4.340 1.00 0.00 H +ATOM 11 C ALA A 1 -2.582 -6.647 2.000 1.00 0.00 C +ATOM 12 O ALA A 1 -1.628 -6.627 2.734 1.00 0.00 O +ATOM 13 N ALA A 2 -2.585 -7.235 0.811 1.00 0.00 N +ATOM 14 H ALA A 2 -3.439 -7.227 0.183 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.481 -7.148 -0.153 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.490 -7.242 0.443 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.611 -8.333 -1.204 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.733 -8.056 -1.893 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.424 -9.301 -0.843 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.542 -8.260 -1.796 1.00 0.00 H +ATOM 21 C ALA A 2 -1.592 -5.744 -0.813 1.00 0.00 C +ATOM 22 O ALA A 2 -2.151 -4.828 -0.294 1.00 0.00 O +HETATM 23 N H1D A 3 -0.919 -5.565 -1.971 1.00 0.00 N +HETATM 24 H H1D A 3 -0.224 -6.445 -2.043 1.00 0.00 H +HETATM 25 CA H1D A 3 -0.841 -4.269 -2.755 1.00 0.00 C +HETATM 26 HA H1D A 3 -0.812 -3.522 -1.986 1.00 0.00 H +HETATM 27 CB H1D A 3 0.404 -4.255 -3.625 1.00 0.00 C +HETATM 28 HB2 H1D A 3 0.736 -5.314 -4.003 1.00 0.00 H +HETATM 29 HB3 H1D A 3 0.188 -3.732 -4.450 1.00 0.00 H +HETATM 30 CG H1D A 3 1.696 -3.794 -2.944 1.00 0.00 C +HETATM 31 ND1 H1D A 3 2.451 -4.229 -1.845 1.00 0.00 N +HETATM 32 CE1 H1D A 3 3.578 -3.465 -1.740 1.00 0.00 C +HETATM 33 HE1 H1D A 3 4.362 -3.606 -0.925 1.00 0.00 H +HETATM 34 NE2 H1D A 3 3.565 -2.582 -2.705 1.00 0.00 N +HETATM 35 HE2 H1D A 3 4.379 -1.959 -2.912 1.00 0.00 H +HETATM 36 CD2 H1D A 3 2.413 -2.709 -3.463 1.00 0.00 C +HETATM 37 HD2 H1D A 3 2.191 -1.975 -4.199 1.00 0.00 H +HETATM 38 P H1D A 3 2.248 -5.917 -1.040 1.00 0.00 P +HETATM 39 O1P H1D A 3 3.758 -6.351 -0.596 1.00 0.00 O +HETATM 40 O2P H1D A 3 1.704 -4.868 -0.193 1.00 0.00 O +HETATM 41 O3P H1D A 3 1.426 -7.161 -1.189 1.00 0.00 O +HETATM 42 H1P H1D A 3 4.247 -6.475 -1.422 1.00 0.00 H +HETATM 43 C H1D A 3 -2.127 -4.091 -3.608 1.00 0.00 C +HETATM 44 O H1D A 3 -2.122 -4.372 -4.855 1.00 0.00 O +HETATM 45 N H1E A 4 -3.175 -3.318 -3.032 1.00 0.00 N +HETATM 46 H H1E A 4 -2.917 -3.137 -2.021 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.400 -2.933 -3.776 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.118 -2.440 -4.832 1.00 0.00 H +HETATM 49 CB H1E A 4 -5.228 -4.188 -4.306 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -5.980 -3.860 -4.903 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -4.586 -4.711 -4.950 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.667 -5.014 -3.225 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.581 -4.660 -2.174 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.033 -3.794 -2.005 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.772 -5.817 -1.395 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -7.436 -5.762 -0.473 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -6.019 -6.791 -1.813 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -5.364 -6.322 -2.998 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.733 -6.907 -3.616 1.00 0.00 H +HETATM 60 P H1E A 4 -5.875 -8.548 -0.988 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.202 -8.570 -0.269 1.00 0.00 O +HETATM 62 O2P H1E A 4 -5.937 -8.936 -2.472 1.00 0.00 O +HETATM 63 O3P H1E A 4 -5.000 -7.430 -0.513 1.00 0.00 O +HETATM 64 H1P H1E A 4 -7.262 -7.777 0.410 1.00 0.00 H +HETATM 65 C H1E A 4 -5.236 -1.904 -3.058 1.00 0.00 C +HETATM 66 O H1E A 4 -6.487 -1.924 -3.217 1.00 0.00 O +HETATM 67 N H2E A 5 -4.667 -0.938 -2.286 1.00 0.00 N +HETATM 68 H H2E A 5 -3.656 -0.881 -2.305 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.372 0.218 -1.709 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.388 -0.033 -1.616 1.00 0.00 H +HETATM 71 CB H2E A 5 -4.960 0.463 -0.222 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -3.904 0.522 -0.264 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.520 1.375 0.096 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.269 -0.565 0.770 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -4.446 -0.980 1.794 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -3.515 -0.481 2.102 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.190 -1.949 2.479 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -5.175 -2.196 3.536 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.255 -2.170 1.813 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.388 -1.390 0.804 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.097 -1.351 0.058 1.00 0.00 H +HETATM 82 P H2E A 5 -7.399 -3.574 2.257 1.00 0.00 P +HETATM 83 O1P H2E A 5 -8.605 -2.801 2.525 1.00 0.00 O +HETATM 84 O2P H2E A 5 -7.076 -4.104 0.910 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.579 -4.181 3.364 1.00 0.00 O +HETATM 86 C H2E A 5 -5.075 1.393 -2.628 1.00 0.00 C +HETATM 87 O H2E A 5 -5.837 1.548 -3.701 1.00 0.00 O +ATOM 88 N ALA A 6 -4.108 2.290 -2.250 1.00 0.00 N +ATOM 89 H ALA A 6 -3.501 2.031 -1.378 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.358 2.881 -3.338 1.00 0.00 C +ATOM 91 HA ALA A 6 -4.010 3.344 -4.055 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.560 4.045 -2.716 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.804 3.498 -2.157 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -2.427 4.836 -3.534 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.198 4.477 -2.014 1.00 0.00 H +ATOM 96 C ALA A 6 -2.459 1.732 -4.006 1.00 0.00 C +ATOM 97 O ALA A 6 -2.513 1.578 -5.259 1.00 0.00 O +ATOM 98 N ALA A 7 -1.809 0.996 -3.221 1.00 0.00 N +ATOM 99 H ALA A 7 -1.590 1.288 -2.285 1.00 0.00 H +ATOM 100 CA ALA A 7 -1.364 -0.412 -3.470 1.00 0.00 C +ATOM 101 HA ALA A 7 -2.209 -0.905 -3.847 1.00 0.00 H +ATOM 102 CB ALA A 7 -0.326 -0.607 -4.578 1.00 0.00 C +ATOM 103 HB1 ALA A 7 0.468 0.044 -4.282 1.00 0.00 H +ATOM 104 HB2 ALA A 7 0.210 -1.596 -4.483 1.00 0.00 H +ATOM 105 HB3 ALA A 7 -0.817 -0.373 -5.442 1.00 0.00 H +ATOM 106 C ALA A 7 -0.926 -1.079 -2.115 1.00 0.00 C +ATOM 107 O ALA A 7 0.237 -1.173 -1.748 1.00 0.00 O +ATOM 108 OXT ALA A 7 -1.877 -1.504 -1.472 1.00 0.00 O +TER 109 ALA A 7 +ATOM 110 N ALA B 1 -0.021 -2.769 0.368 1.00 0.00 N +ATOM 111 H ALA B 1 0.580 -3.551 0.303 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.260 -2.028 -0.280 1.00 0.00 H +ATOM 113 H3 ALA B 1 -1.002 -3.109 -0.013 1.00 0.00 H +ATOM 114 CA ALA B 1 0.093 -2.273 1.746 1.00 0.00 C +ATOM 115 HA ALA B 1 -0.560 -1.539 1.730 1.00 0.00 H +ATOM 116 CB ALA B 1 -0.486 -3.347 2.690 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -1.524 -3.583 2.407 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.049 -4.234 2.848 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.566 -2.901 3.722 1.00 0.00 H +ATOM 120 C ALA B 1 1.567 -1.863 2.141 1.00 0.00 C +ATOM 121 O ALA B 1 2.115 -2.474 2.993 1.00 0.00 O +ATOM 122 N ALA B 2 2.081 -0.943 1.474 1.00 0.00 N +ATOM 123 H ALA B 2 1.539 -0.485 0.775 1.00 0.00 H +ATOM 124 CA ALA B 2 3.423 -0.312 1.709 1.00 0.00 C +ATOM 125 HA ALA B 2 3.906 -0.382 2.734 1.00 0.00 H +ATOM 126 CB ALA B 2 4.448 -1.146 0.844 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.411 -0.608 0.925 1.00 0.00 H +ATOM 128 HB2 ALA B 2 4.457 -2.141 1.259 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.190 -1.215 -0.268 1.00 0.00 H +ATOM 130 C ALA B 2 3.420 1.235 1.366 1.00 0.00 C +ATOM 131 O ALA B 2 2.717 2.055 1.961 1.00 0.00 O +HETATM 132 N H1D B 3 4.443 1.638 0.594 1.00 0.00 N +HETATM 133 H H1D B 3 5.070 1.093 0.551 1.00 0.00 H +HETATM 134 CA H1D B 3 4.893 2.991 0.322 1.00 0.00 C +HETATM 135 HA H1D B 3 4.931 3.488 1.233 1.00 0.00 H +HETATM 136 CB H1D B 3 6.282 2.733 -0.174 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.623 1.739 -0.037 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.375 2.772 -1.269 1.00 0.00 H +HETATM 139 CG H1D B 3 7.363 3.500 0.570 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.712 3.335 1.892 1.00 0.00 N +HETATM 141 CE1 H1D B 3 8.428 4.500 2.182 1.00 0.00 C +HETATM 142 HE1 H1D B 3 8.655 4.732 3.111 1.00 0.00 H +HETATM 143 NE2 H1D B 3 8.461 5.270 1.106 1.00 0.00 N +HETATM 144 HE2 H1D B 3 8.594 6.316 1.231 1.00 0.00 H +HETATM 145 CD2 H1D B 3 7.867 4.673 0.053 1.00 0.00 C +HETATM 146 HD2 H1D B 3 7.598 5.095 -0.912 1.00 0.00 H +HETATM 147 P H1D B 3 7.570 1.841 3.014 1.00 0.00 P +HETATM 148 O1P H1D B 3 7.713 0.528 2.029 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.730 2.081 3.828 1.00 0.00 O +HETATM 150 O3P H1D B 3 6.130 1.829 3.444 1.00 0.00 O +HETATM 151 H1P H1D B 3 8.584 0.106 1.949 1.00 0.00 H +HETATM 152 C H1D B 3 4.185 4.086 -0.419 1.00 0.00 C +HETATM 153 O H1D B 3 4.527 4.814 -1.276 1.00 0.00 O +HETATM 154 N H1E B 4 2.833 4.251 -0.017 1.00 0.00 N +HETATM 155 H H1E B 4 2.562 3.510 0.643 1.00 0.00 H +HETATM 156 CA H1E B 4 1.880 5.070 -0.701 1.00 0.00 C +HETATM 157 HA H1E B 4 2.323 5.698 -1.500 1.00 0.00 H +HETATM 158 CB H1E B 4 0.989 4.189 -1.513 1.00 0.00 C +HETATM 159 HB2 H1E B 4 0.227 3.771 -0.891 1.00 0.00 H +HETATM 160 HB3 H1E B 4 0.478 4.739 -2.236 1.00 0.00 H +HETATM 161 CG H1E B 4 1.624 2.927 -2.059 1.00 0.00 C +HETATM 162 ND1 H1E B 4 1.449 1.677 -1.542 1.00 0.00 N +HETATM 163 HD1 H1E B 4 0.924 1.481 -0.727 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.197 0.891 -2.258 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.389 -0.187 -2.171 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.959 1.545 -3.085 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.630 2.868 -3.016 1.00 0.00 C +HETATM 168 HD2 H1E B 4 3.047 3.660 -3.572 1.00 0.00 H +HETATM 169 P H1E B 4 4.546 0.816 -3.858 1.00 0.00 P +HETATM 170 O1P H1E B 4 5.054 0.005 -2.582 1.00 0.00 O +HETATM 171 O2P H1E B 4 3.566 -0.045 -4.497 1.00 0.00 O +HETATM 172 O3P H1E B 4 5.708 1.388 -4.592 1.00 0.00 O +HETATM 173 H1P H1E B 4 5.527 0.515 -1.859 1.00 0.00 H +HETATM 174 C H1E B 4 1.055 6.059 0.215 1.00 0.00 C +HETATM 175 O H1E B 4 0.995 7.228 -0.099 1.00 0.00 O +HETATM 176 N H2E B 5 0.586 5.514 1.412 1.00 0.00 N +HETATM 177 H H2E B 5 0.905 4.620 1.602 1.00 0.00 H +HETATM 178 CA H2E B 5 0.143 6.386 2.527 1.00 0.00 C +HETATM 179 HA H2E B 5 0.017 7.426 2.167 1.00 0.00 H +HETATM 180 CB H2E B 5 -1.340 5.936 2.878 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -1.747 6.409 3.826 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -1.872 6.231 2.039 1.00 0.00 H +HETATM 183 CG H2E B 5 -1.274 4.419 2.872 1.00 0.00 C +HETATM 184 ND1 H2E B 5 -0.388 3.610 3.501 1.00 0.00 N +HETATM 185 HD1 H2E B 5 0.039 3.862 4.371 1.00 0.00 H +HETATM 186 CE1 H2E B 5 -0.358 2.391 2.962 1.00 0.00 C +HETATM 187 HE1 H2E B 5 0.299 1.659 3.337 1.00 0.00 H +HETATM 188 NE2 H2E B 5 -1.209 2.381 1.899 1.00 0.00 N +HETATM 189 CD2 H2E B 5 -1.860 3.594 1.948 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -2.511 4.128 1.377 1.00 0.00 H +HETATM 191 P H2E B 5 -1.397 0.923 0.717 1.00 0.00 P +HETATM 192 O1P H2E B 5 -1.966 1.928 -0.233 1.00 0.00 O +HETATM 193 O2P H2E B 5 0.078 0.850 0.813 1.00 0.00 O +HETATM 194 O3P H2E B 5 -2.122 0.445 1.934 1.00 0.00 O +HETATM 195 C H2E B 5 1.208 6.505 3.682 1.00 0.00 C +HETATM 196 O H2E B 5 1.078 7.447 4.468 1.00 0.00 O +ATOM 197 N ALA B 6 2.171 5.609 3.809 1.00 0.00 N +ATOM 198 H ALA B 6 2.006 4.753 3.214 1.00 0.00 H +ATOM 199 CA ALA B 6 3.483 5.804 4.322 1.00 0.00 C +ATOM 200 HA ALA B 6 3.437 6.431 5.221 1.00 0.00 H +ATOM 201 CB ALA B 6 3.927 4.454 4.879 1.00 0.00 C +ATOM 202 HB1 ALA B 6 4.277 3.684 4.187 1.00 0.00 H +ATOM 203 HB2 ALA B 6 4.716 4.660 5.566 1.00 0.00 H +ATOM 204 HB3 ALA B 6 3.077 3.987 5.519 1.00 0.00 H +ATOM 205 C ALA B 6 4.403 6.186 3.215 1.00 0.00 C +ATOM 206 O ALA B 6 4.432 5.526 2.202 1.00 0.00 O +ATOM 207 N ALA B 7 5.211 7.248 3.337 1.00 0.00 N +ATOM 208 H ALA B 7 5.369 7.606 4.257 1.00 0.00 H +ATOM 209 CA ALA B 7 6.064 7.794 2.260 1.00 0.00 C +ATOM 210 HA ALA B 7 6.217 7.043 1.563 1.00 0.00 H +ATOM 211 CB ALA B 7 5.308 8.969 1.461 1.00 0.00 C +ATOM 212 HB1 ALA B 7 5.645 9.857 1.976 1.00 0.00 H +ATOM 213 HB2 ALA B 7 5.785 8.922 0.450 1.00 0.00 H +ATOM 214 HB3 ALA B 7 4.303 8.604 1.540 1.00 0.00 H +ATOM 215 C ALA B 7 7.515 8.252 2.627 1.00 0.00 C +ATOM 216 O ALA B 7 7.777 8.764 3.731 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.350 7.909 1.815 1.00 0.00 O +TER 218 ALA B 7 +ENDMDL +MODEL 2 +ATOM 1 N ALA A 1 -4.767 -5.492 1.099 1.00 0.00 N +ATOM 2 H ALA A 1 -4.698 -6.274 0.423 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.191 -4.777 0.563 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.697 -5.163 1.413 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.169 -5.811 2.371 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.060 -4.871 2.909 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.901 -6.756 3.175 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.006 -6.431 3.304 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.852 -7.734 2.705 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -4.460 -6.718 4.156 1.00 0.00 H +ATOM 11 C ALA A 1 -2.749 -6.202 2.161 1.00 0.00 C +ATOM 12 O ALA A 1 -1.877 -5.657 2.820 1.00 0.00 O +ATOM 13 N ALA A 2 -2.463 -6.985 1.204 1.00 0.00 N +ATOM 14 H ALA A 2 -3.251 -7.479 0.793 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.435 -6.662 0.214 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.507 -6.580 0.748 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.361 -7.982 -0.641 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.401 -8.023 -1.207 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.524 -8.894 -0.087 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.133 -7.843 -1.385 1.00 0.00 H +ATOM 21 C ALA A 2 -1.710 -5.467 -0.698 1.00 0.00 C +ATOM 22 O ALA A 2 -2.616 -4.583 -0.543 1.00 0.00 O +HETATM 23 N H1D A 3 -0.858 -5.403 -1.777 1.00 0.00 N +HETATM 24 H H1D A 3 -0.049 -6.070 -1.685 1.00 0.00 H +HETATM 25 CA H1D A 3 -0.740 -4.315 -2.807 1.00 0.00 C +HETATM 26 HA H1D A 3 -0.624 -3.317 -2.260 1.00 0.00 H +HETATM 27 CB H1D A 3 0.476 -4.653 -3.632 1.00 0.00 C +HETATM 28 HB2 H1D A 3 0.749 -5.658 -3.583 1.00 0.00 H +HETATM 29 HB3 H1D A 3 0.533 -4.425 -4.621 1.00 0.00 H +HETATM 30 CG H1D A 3 1.714 -3.950 -3.100 1.00 0.00 C +HETATM 31 ND1 H1D A 3 2.464 -3.993 -1.921 1.00 0.00 N +HETATM 32 CE1 H1D A 3 3.530 -3.166 -2.043 1.00 0.00 C +HETATM 33 HE1 H1D A 3 4.390 -3.023 -1.443 1.00 0.00 H +HETATM 34 NE2 H1D A 3 3.471 -2.709 -3.245 1.00 0.00 N +HETATM 35 HE2 H1D A 3 4.106 -1.998 -3.638 1.00 0.00 H +HETATM 36 CD2 H1D A 3 2.430 -3.161 -3.965 1.00 0.00 C +HETATM 37 HD2 H1D A 3 2.115 -2.954 -5.035 1.00 0.00 H +HETATM 38 P H1D A 3 2.238 -5.289 -0.670 1.00 0.00 P +HETATM 39 O1P H1D A 3 3.662 -5.262 0.003 1.00 0.00 O +HETATM 40 O2P H1D A 3 1.417 -4.142 -0.166 1.00 0.00 O +HETATM 41 O3P H1D A 3 1.614 -6.645 -0.667 1.00 0.00 O +HETATM 42 H1P H1D A 3 4.235 -5.812 -0.558 1.00 0.00 H +HETATM 43 C H1D A 3 -2.055 -4.371 -3.672 1.00 0.00 C +HETATM 44 O H1D A 3 -2.015 -4.952 -4.791 1.00 0.00 O +HETATM 45 N H1E A 4 -3.154 -3.765 -3.183 1.00 0.00 N +HETATM 46 H H1E A 4 -3.059 -3.296 -2.206 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.365 -3.495 -3.925 1.00 0.00 C +HETATM 48 HA H1E A 4 -3.917 -3.147 -4.840 1.00 0.00 H +HETATM 49 CB H1E A 4 -5.097 -4.773 -4.219 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -5.980 -4.514 -4.797 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -4.373 -5.422 -4.747 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.499 -5.585 -2.963 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.362 -5.205 -1.965 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.912 -4.382 -1.960 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.572 -6.254 -1.119 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -7.325 -6.291 -0.358 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -5.745 -7.320 -1.478 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -5.037 -6.826 -2.593 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.286 -7.424 -3.084 1.00 0.00 H +HETATM 60 P H1E A 4 -5.590 -9.025 -0.612 1.00 0.00 P +HETATM 61 O1P H1E A 4 -6.792 -8.830 0.365 1.00 0.00 O +HETATM 62 O2P H1E A 4 -6.135 -9.136 -1.976 1.00 0.00 O +HETATM 63 O3P H1E A 4 -4.647 -7.972 -0.170 1.00 0.00 O +HETATM 64 H1P H1E A 4 -6.601 -8.278 1.037 1.00 0.00 H +HETATM 65 C H1E A 4 -5.304 -2.404 -3.327 1.00 0.00 C +HETATM 66 O H1E A 4 -6.430 -2.175 -3.727 1.00 0.00 O +HETATM 67 N H2E A 5 -4.764 -1.512 -2.490 1.00 0.00 N +HETATM 68 H H2E A 5 -3.772 -1.578 -2.241 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.499 -0.346 -2.010 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.513 -0.499 -1.989 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.073 -0.095 -0.583 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -3.965 -0.034 -0.607 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.529 0.860 -0.217 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.482 -1.126 0.414 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -4.719 -1.301 1.479 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -3.846 -0.728 1.711 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.453 -2.043 2.357 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -5.289 -2.181 3.420 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.560 -2.502 1.827 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.658 -1.859 0.550 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.573 -2.020 -0.050 1.00 0.00 H +HETATM 82 P H2E A 5 -7.769 -3.693 2.503 1.00 0.00 P +HETATM 83 O1P H2E A 5 -8.773 -2.565 2.445 1.00 0.00 O +HETATM 84 O2P H2E A 5 -7.523 -4.518 1.357 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.911 -3.925 3.690 1.00 0.00 O +HETATM 86 C H2E A 5 -5.272 0.852 -2.956 1.00 0.00 C +HETATM 87 O H2E A 5 -5.857 0.857 -4.087 1.00 0.00 O +ATOM 88 N ALA A 6 -4.425 1.773 -2.637 1.00 0.00 N +ATOM 89 H ALA A 6 -3.940 1.786 -1.719 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.914 2.695 -3.677 1.00 0.00 C +ATOM 91 HA ALA A 6 -4.614 3.023 -4.450 1.00 0.00 H +ATOM 92 CB ALA A 6 -3.468 3.959 -2.944 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -3.181 3.635 -1.938 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -2.498 4.256 -3.457 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -4.394 4.541 -3.007 1.00 0.00 H +ATOM 96 C ALA A 6 -2.874 1.822 -4.512 1.00 0.00 C +ATOM 97 O ALA A 6 -2.877 1.779 -5.775 1.00 0.00 O +ATOM 98 N ALA A 7 -2.039 1.209 -3.748 1.00 0.00 N +ATOM 99 H ALA A 7 -2.116 1.332 -2.744 1.00 0.00 H +ATOM 100 CA ALA A 7 -1.345 -0.017 -4.109 1.00 0.00 C +ATOM 101 HA ALA A 7 -2.074 -0.610 -4.676 1.00 0.00 H +ATOM 102 CB ALA A 7 -0.092 0.221 -4.932 1.00 0.00 C +ATOM 103 HB1 ALA A 7 0.654 0.742 -4.336 1.00 0.00 H +ATOM 104 HB2 ALA A 7 0.173 -0.719 -5.083 1.00 0.00 H +ATOM 105 HB3 ALA A 7 -0.387 0.687 -5.901 1.00 0.00 H +ATOM 106 C ALA A 7 -1.072 -0.896 -2.801 1.00 0.00 C +ATOM 107 O ALA A 7 0.099 -1.028 -2.378 1.00 0.00 O +ATOM 108 OXT ALA A 7 -2.047 -1.408 -2.216 1.00 0.00 O +TER 109 ALA A 7 +ATOM 110 N ALA B 1 -0.356 -1.961 0.277 1.00 0.00 N +ATOM 111 H ALA B 1 0.155 -2.647 -0.226 1.00 0.00 H +ATOM 112 H2 ALA B 1 -0.391 -1.062 -0.229 1.00 0.00 H +ATOM 113 H3 ALA B 1 -1.330 -2.150 0.262 1.00 0.00 H +ATOM 114 CA ALA B 1 0.052 -1.914 1.699 1.00 0.00 C +ATOM 115 HA ALA B 1 -0.440 -0.972 2.122 1.00 0.00 H +ATOM 116 CB ALA B 1 -0.405 -3.177 2.449 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -1.496 -3.285 2.232 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.095 -4.134 2.102 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.135 -2.983 3.502 1.00 0.00 H +ATOM 120 C ALA B 1 1.511 -1.658 1.911 1.00 0.00 C +ATOM 121 O ALA B 1 2.088 -2.229 2.842 1.00 0.00 O +ATOM 122 N ALA B 2 2.051 -0.651 1.282 1.00 0.00 N +ATOM 123 H ALA B 2 1.458 -0.087 0.598 1.00 0.00 H +ATOM 124 CA ALA B 2 3.450 -0.247 1.555 1.00 0.00 C +ATOM 125 HA ALA B 2 3.644 -0.374 2.664 1.00 0.00 H +ATOM 126 CB ALA B 2 4.360 -1.224 0.699 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.382 -1.016 0.909 1.00 0.00 H +ATOM 128 HB2 ALA B 2 4.353 -2.282 0.993 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.226 -1.139 -0.369 1.00 0.00 H +ATOM 130 C ALA B 2 3.593 1.204 1.303 1.00 0.00 C +ATOM 131 O ALA B 2 2.871 2.099 1.794 1.00 0.00 O +HETATM 132 N H1D B 3 4.673 1.545 0.524 1.00 0.00 N +HETATM 133 H H1D B 3 5.107 0.837 0.154 1.00 0.00 H +HETATM 134 CA H1D B 3 5.202 2.841 0.459 1.00 0.00 C +HETATM 135 HA H1D B 3 5.176 3.211 1.491 1.00 0.00 H +HETATM 136 CB H1D B 3 6.646 2.706 0.091 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.977 1.639 -0.005 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.818 3.174 -0.864 1.00 0.00 H +HETATM 139 CG H1D B 3 7.524 3.362 1.153 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.750 2.988 2.443 1.00 0.00 N +HETATM 141 CE1 H1D B 3 8.341 4.100 3.102 1.00 0.00 C +HETATM 142 HE1 H1D B 3 8.574 4.224 4.156 1.00 0.00 H +HETATM 143 NE2 H1D B 3 8.453 5.157 2.228 1.00 0.00 N +HETATM 144 HE2 H1D B 3 8.669 6.093 2.448 1.00 0.00 H +HETATM 145 CD2 H1D B 3 7.923 4.679 1.077 1.00 0.00 C +HETATM 146 HD2 H1D B 3 7.711 5.327 0.223 1.00 0.00 H +HETATM 147 P H1D B 3 7.432 1.381 3.151 1.00 0.00 P +HETATM 148 O1P H1D B 3 8.449 0.404 2.371 1.00 0.00 O +HETATM 149 O2P H1D B 3 7.875 1.684 4.543 1.00 0.00 O +HETATM 150 O3P H1D B 3 6.112 0.740 3.019 1.00 0.00 O +HETATM 151 H1P H1D B 3 9.365 0.402 2.736 1.00 0.00 H +HETATM 152 C H1D B 3 4.451 3.930 -0.380 1.00 0.00 C +HETATM 153 O H1D B 3 5.083 4.781 -1.007 1.00 0.00 O +HETATM 154 N H1E B 4 3.128 3.977 -0.348 1.00 0.00 N +HETATM 155 H H1E B 4 2.885 3.327 0.310 1.00 0.00 H +HETATM 156 CA H1E B 4 2.224 4.889 -0.911 1.00 0.00 C +HETATM 157 HA H1E B 4 2.756 5.640 -1.505 1.00 0.00 H +HETATM 158 CB H1E B 4 1.279 4.135 -1.917 1.00 0.00 C +HETATM 159 HB2 H1E B 4 0.407 3.890 -1.356 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.026 4.836 -2.737 1.00 0.00 H +HETATM 161 CG H1E B 4 1.746 2.833 -2.527 1.00 0.00 C +HETATM 162 ND1 H1E B 4 1.446 1.610 -1.980 1.00 0.00 N +HETATM 163 HD1 H1E B 4 0.597 1.383 -1.419 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.432 0.701 -2.234 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.426 -0.360 -2.032 1.00 0.00 H +HETATM 166 NE2 H1E B 4 3.294 1.329 -3.089 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.925 2.663 -3.223 1.00 0.00 C +HETATM 168 HD2 H1E B 4 3.531 3.405 -3.582 1.00 0.00 H +HETATM 169 P H1E B 4 4.743 0.505 -3.795 1.00 0.00 P +HETATM 170 O1P H1E B 4 5.199 -0.193 -2.414 1.00 0.00 O +HETATM 171 O2P H1E B 4 4.882 -0.675 -4.686 1.00 0.00 O +HETATM 172 O3P H1E B 4 5.584 1.684 -4.009 1.00 0.00 O +HETATM 173 H1P H1E B 4 5.171 0.409 -1.595 1.00 0.00 H +HETATM 174 C H1E B 4 1.397 5.718 0.171 1.00 0.00 C +HETATM 175 O H1E B 4 0.874 6.742 -0.087 1.00 0.00 O +HETATM 176 N H2E B 5 1.621 5.397 1.483 1.00 0.00 N +HETATM 177 H H2E B 5 2.181 4.691 1.676 1.00 0.00 H +HETATM 178 CA H2E B 5 1.085 6.098 2.659 1.00 0.00 C +HETATM 179 HA H2E B 5 1.196 7.192 2.523 1.00 0.00 H +HETATM 180 CB H2E B 5 -0.370 5.629 2.805 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.753 6.024 3.736 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.944 6.018 1.950 1.00 0.00 H +HETATM 183 CG H2E B 5 -0.589 4.181 2.763 1.00 0.00 C +HETATM 184 ND1 H2E B 5 0.068 3.223 3.529 1.00 0.00 N +HETATM 185 HD1 H2E B 5 0.637 3.279 4.384 1.00 0.00 H +HETATM 186 CE1 H2E B 5 -0.208 1.994 2.819 1.00 0.00 C +HETATM 187 HE1 H2E B 5 -0.015 0.974 3.055 1.00 0.00 H +HETATM 188 NE2 H2E B 5 -1.105 2.178 1.830 1.00 0.00 N +HETATM 189 CD2 H2E B 5 -1.287 3.531 1.735 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -1.889 4.049 0.998 1.00 0.00 H +HETATM 191 P H2E B 5 -1.653 1.005 0.535 1.00 0.00 P +HETATM 192 O1P H2E B 5 -2.459 1.983 -0.242 1.00 0.00 O +HETATM 193 O2P H2E B 5 -0.253 0.806 0.186 1.00 0.00 O +HETATM 194 O3P H2E B 5 -2.293 0.006 1.351 1.00 0.00 O +HETATM 195 C H2E B 5 1.924 5.806 3.946 1.00 0.00 C +HETATM 196 O H2E B 5 1.655 6.378 5.068 1.00 0.00 O +ATOM 197 N ALA B 6 2.717 4.746 3.994 1.00 0.00 N +ATOM 198 H ALA B 6 2.662 3.987 3.324 1.00 0.00 H +ATOM 199 CA ALA B 6 4.156 4.902 4.387 1.00 0.00 C +ATOM 200 HA ALA B 6 4.265 5.556 5.265 1.00 0.00 H +ATOM 201 CB ALA B 6 4.794 3.570 4.680 1.00 0.00 C +ATOM 202 HB1 ALA B 6 4.660 2.974 3.761 1.00 0.00 H +ATOM 203 HB2 ALA B 6 5.827 3.612 4.784 1.00 0.00 H +ATOM 204 HB3 ALA B 6 4.315 2.903 5.457 1.00 0.00 H +ATOM 205 C ALA B 6 4.917 5.616 3.240 1.00 0.00 C +ATOM 206 O ALA B 6 4.535 5.331 2.106 1.00 0.00 O +ATOM 207 N ALA B 7 5.710 6.652 3.513 1.00 0.00 N +ATOM 208 H ALA B 7 5.889 6.819 4.481 1.00 0.00 H +ATOM 209 CA ALA B 7 6.223 7.664 2.593 1.00 0.00 C +ATOM 210 HA ALA B 7 6.542 7.158 1.705 1.00 0.00 H +ATOM 211 CB ALA B 7 5.291 8.825 2.344 1.00 0.00 C +ATOM 212 HB1 ALA B 7 4.927 9.285 3.310 1.00 0.00 H +ATOM 213 HB2 ALA B 7 5.721 9.519 1.651 1.00 0.00 H +ATOM 214 HB3 ALA B 7 4.390 8.566 1.884 1.00 0.00 H +ATOM 215 C ALA B 7 7.571 8.134 3.194 1.00 0.00 C +ATOM 216 O ALA B 7 7.464 8.694 4.342 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.628 7.777 2.622 1.00 0.00 O +TER 218 ALA B 7 +ENDMDL +MODEL 3 +ATOM 1 N ALA A 1 -5.300 -5.554 1.465 1.00 0.00 N +ATOM 2 H ALA A 1 -5.275 -6.251 0.735 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.933 -4.675 1.031 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.305 -5.315 1.661 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.484 -5.933 2.650 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.570 -5.195 3.393 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.901 -7.247 3.403 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.921 -7.360 3.612 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.438 -8.175 3.029 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -4.501 -7.170 4.432 1.00 0.00 H +ATOM 11 C ALA A 1 -2.985 -6.003 2.377 1.00 0.00 C +ATOM 12 O ALA A 1 -2.207 -5.663 3.273 1.00 0.00 O +ATOM 13 N ALA A 2 -2.609 -6.486 1.182 1.00 0.00 N +ATOM 14 H ALA A 2 -3.361 -6.880 0.649 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.430 -6.380 0.395 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.683 -6.113 1.104 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.141 -7.804 -0.037 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.203 -7.855 -0.508 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.946 -8.563 0.766 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.796 -8.178 -0.839 1.00 0.00 H +ATOM 21 C ALA A 2 -1.692 -5.380 -0.776 1.00 0.00 C +ATOM 22 O ALA A 2 -2.685 -4.682 -0.726 1.00 0.00 O +HETATM 23 N H1D A 3 -0.833 -5.383 -1.806 1.00 0.00 N +HETATM 24 H H1D A 3 -0.071 -6.059 -1.705 1.00 0.00 H +HETATM 25 CA H1D A 3 -0.736 -4.482 -2.949 1.00 0.00 C +HETATM 26 HA H1D A 3 -0.638 -3.477 -2.497 1.00 0.00 H +HETATM 27 CB H1D A 3 0.566 -4.710 -3.717 1.00 0.00 C +HETATM 28 HB2 H1D A 3 0.788 -5.755 -3.793 1.00 0.00 H +HETATM 29 HB3 H1D A 3 0.411 -4.505 -4.785 1.00 0.00 H +HETATM 30 CG H1D A 3 1.731 -3.969 -3.244 1.00 0.00 C +HETATM 31 ND1 H1D A 3 2.467 -4.095 -2.090 1.00 0.00 N +HETATM 32 CE1 H1D A 3 3.494 -3.225 -2.140 1.00 0.00 C +HETATM 33 HE1 H1D A 3 4.220 -3.111 -1.300 1.00 0.00 H +HETATM 34 NE2 H1D A 3 3.453 -2.570 -3.347 1.00 0.00 N +HETATM 35 HE2 H1D A 3 4.103 -1.847 -3.708 1.00 0.00 H +HETATM 36 CD2 H1D A 3 2.385 -3.008 -4.072 1.00 0.00 C +HETATM 37 HD2 H1D A 3 1.964 -2.675 -4.969 1.00 0.00 H +HETATM 38 P H1D A 3 2.127 -5.136 -0.588 1.00 0.00 P +HETATM 39 O1P H1D A 3 3.389 -5.335 0.341 1.00 0.00 O +HETATM 40 O2P H1D A 3 1.092 -4.385 0.099 1.00 0.00 O +HETATM 41 O3P H1D A 3 1.782 -6.421 -1.260 1.00 0.00 O +HETATM 42 H1P H1D A 3 4.154 -5.736 -0.126 1.00 0.00 H +HETATM 43 C H1D A 3 -1.977 -4.398 -3.812 1.00 0.00 C +HETATM 44 O H1D A 3 -2.047 -5.005 -4.904 1.00 0.00 O +HETATM 45 N H1E A 4 -2.954 -3.634 -3.392 1.00 0.00 N +HETATM 46 H H1E A 4 -2.714 -2.942 -2.681 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.233 -3.378 -4.077 1.00 0.00 C +HETATM 48 HA H1E A 4 -3.956 -3.018 -5.065 1.00 0.00 H +HETATM 49 CB H1E A 4 -4.920 -4.770 -4.281 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -5.741 -4.563 -5.039 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -4.337 -5.490 -4.837 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.393 -5.372 -2.986 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.364 -4.876 -2.145 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.666 -3.989 -2.269 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.816 -5.801 -1.331 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -7.411 -5.613 -0.488 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -6.026 -6.911 -1.468 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -5.148 -6.595 -2.503 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.395 -7.273 -2.831 1.00 0.00 H +HETATM 60 P H1E A 4 -5.915 -8.545 -0.389 1.00 0.00 P +HETATM 61 O1P H1E A 4 -6.653 -8.082 0.978 1.00 0.00 O +HETATM 62 O2P H1E A 4 -6.841 -8.440 -1.529 1.00 0.00 O +HETATM 63 O3P H1E A 4 -4.547 -7.846 -0.382 1.00 0.00 O +HETATM 64 H1P H1E A 4 -6.158 -7.360 1.538 1.00 0.00 H +HETATM 65 C H1E A 4 -5.067 -2.288 -3.350 1.00 0.00 C +HETATM 66 O H1E A 4 -6.289 -2.402 -3.331 1.00 0.00 O +HETATM 67 N H2E A 5 -4.499 -1.247 -2.719 1.00 0.00 N +HETATM 68 H H2E A 5 -3.472 -1.247 -2.482 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.222 -0.034 -2.381 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.289 -0.285 -2.429 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.003 0.278 -0.958 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -3.987 0.587 -0.850 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.585 1.251 -0.895 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.271 -0.694 0.127 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -4.475 -0.791 1.234 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -3.660 -0.239 1.411 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.136 -1.621 2.080 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.845 -1.819 3.118 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.228 -2.169 1.525 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.289 -1.603 0.266 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.190 -1.693 -0.386 1.00 0.00 H +HETATM 82 P H2E A 5 -7.420 -3.294 2.468 1.00 0.00 P +HETATM 83 O1P H2E A 5 -8.284 -2.108 2.825 1.00 0.00 O +HETATM 84 O2P H2E A 5 -7.354 -3.863 1.105 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.466 -3.787 3.482 1.00 0.00 O +HETATM 86 C H2E A 5 -4.967 1.119 -3.358 1.00 0.00 C +HETATM 87 O H2E A 5 -5.608 1.121 -4.412 1.00 0.00 O +ATOM 88 N ALA A 6 -4.089 2.087 -3.024 1.00 0.00 N +ATOM 89 H ALA A 6 -3.478 1.927 -2.220 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.417 2.831 -4.097 1.00 0.00 C +ATOM 91 HA ALA A 6 -4.073 3.077 -4.934 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.755 4.091 -3.525 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -2.090 3.819 -2.677 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -2.126 4.627 -4.228 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.558 4.823 -3.116 1.00 0.00 H +ATOM 96 C ALA A 6 -2.407 1.836 -4.661 1.00 0.00 C +ATOM 97 O ALA A 6 -2.405 1.704 -5.898 1.00 0.00 O +ATOM 98 N ALA A 7 -1.685 1.156 -3.752 1.00 0.00 N +ATOM 99 H ALA A 7 -1.659 1.466 -2.792 1.00 0.00 H +ATOM 100 CA ALA A 7 -1.123 -0.160 -3.917 1.00 0.00 C +ATOM 101 HA ALA A 7 -1.847 -0.867 -4.340 1.00 0.00 H +ATOM 102 CB ALA A 7 0.101 -0.112 -4.904 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.003 0.296 -4.338 1.00 0.00 H +ATOM 104 HB2 ALA A 7 0.329 -1.111 -5.218 1.00 0.00 H +ATOM 105 HB3 ALA A 7 -0.216 0.614 -5.607 1.00 0.00 H +ATOM 106 C ALA A 7 -0.859 -0.835 -2.594 1.00 0.00 C +ATOM 107 O ALA A 7 0.297 -0.915 -2.145 1.00 0.00 O +ATOM 108 OXT ALA A 7 -1.797 -1.461 -2.054 1.00 0.00 O +TER 109 ALA A 7 +ATOM 110 N ALA B 1 -0.394 -1.912 0.315 1.00 0.00 N +ATOM 111 H ALA B 1 0.111 -2.766 -0.040 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.059 -1.070 -0.094 1.00 0.00 H +ATOM 113 H3 ALA B 1 -1.372 -1.870 -0.019 1.00 0.00 H +ATOM 114 CA ALA B 1 -0.273 -1.777 1.756 1.00 0.00 C +ATOM 115 HA ALA B 1 -0.860 -0.873 2.025 1.00 0.00 H +ATOM 116 CB ALA B 1 -1.047 -2.921 2.413 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -2.104 -2.849 1.994 1.00 0.00 H +ATOM 118 HB2 ALA B 1 -0.590 -3.879 2.138 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -1.050 -2.877 3.483 1.00 0.00 H +ATOM 120 C ALA B 1 1.207 -1.665 2.174 1.00 0.00 C +ATOM 121 O ALA B 1 1.637 -2.368 3.083 1.00 0.00 O +ATOM 122 N ALA B 2 1.958 -0.686 1.658 1.00 0.00 N +ATOM 123 H ALA B 2 1.509 -0.068 0.956 1.00 0.00 H +ATOM 124 CA ALA B 2 3.340 -0.443 1.780 1.00 0.00 C +ATOM 125 HA ALA B 2 3.618 -0.771 2.828 1.00 0.00 H +ATOM 126 CB ALA B 2 4.001 -1.341 0.676 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.096 -1.249 0.699 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.831 -2.432 0.815 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.608 -1.111 -0.258 1.00 0.00 H +ATOM 130 C ALA B 2 3.656 1.053 1.643 1.00 0.00 C +ATOM 131 O ALA B 2 2.958 1.835 2.249 1.00 0.00 O +HETATM 132 N H1D B 3 4.690 1.435 0.778 1.00 0.00 N +HETATM 133 H H1D B 3 5.204 0.639 0.262 1.00 0.00 H +HETATM 134 CA H1D B 3 5.356 2.758 0.785 1.00 0.00 C +HETATM 135 HA H1D B 3 5.378 2.964 1.848 1.00 0.00 H +HETATM 136 CB H1D B 3 6.800 2.601 0.345 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.036 1.534 0.347 1.00 0.00 H +HETATM 138 HB3 H1D B 3 7.014 3.113 -0.613 1.00 0.00 H +HETATM 139 CG H1D B 3 7.632 3.238 1.436 1.00 0.00 C +HETATM 140 ND1 H1D B 3 8.036 2.582 2.588 1.00 0.00 N +HETATM 141 CE1 H1D B 3 8.671 3.489 3.257 1.00 0.00 C +HETATM 142 HE1 H1D B 3 8.750 3.342 4.340 1.00 0.00 H +HETATM 143 NE2 H1D B 3 8.802 4.699 2.672 1.00 0.00 N +HETATM 144 HE2 H1D B 3 8.950 5.578 3.140 1.00 0.00 H +HETATM 145 CD2 H1D B 3 8.172 4.521 1.462 1.00 0.00 C +HETATM 146 HD2 H1D B 3 7.920 5.252 0.709 1.00 0.00 H +HETATM 147 P H1D B 3 7.758 0.863 3.207 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.209 0.190 3.143 1.00 0.00 O +HETATM 149 O2P H1D B 3 7.554 1.408 4.592 1.00 0.00 O +HETATM 150 O3P H1D B 3 6.696 0.039 2.635 1.00 0.00 O +HETATM 151 H1P H1D B 3 9.782 0.831 3.580 1.00 0.00 H +HETATM 152 C H1D B 3 4.543 3.906 0.167 1.00 0.00 C +HETATM 153 O H1D B 3 4.999 4.825 -0.528 1.00 0.00 O +HETATM 154 N H1E B 4 3.230 3.864 0.234 1.00 0.00 N +HETATM 155 H H1E B 4 2.802 3.059 0.739 1.00 0.00 H +HETATM 156 CA H1E B 4 2.364 4.836 -0.408 1.00 0.00 C +HETATM 157 HA H1E B 4 2.962 5.572 -0.956 1.00 0.00 H +HETATM 158 CB H1E B 4 1.531 4.023 -1.447 1.00 0.00 C +HETATM 159 HB2 H1E B 4 0.826 3.449 -0.782 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.159 4.706 -2.218 1.00 0.00 H +HETATM 161 CG H1E B 4 2.231 2.844 -2.146 1.00 0.00 C +HETATM 162 ND1 H1E B 4 1.879 1.546 -1.899 1.00 0.00 N +HETATM 163 HD1 H1E B 4 1.094 1.314 -1.298 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.844 0.751 -2.306 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.987 -0.338 -2.283 1.00 0.00 H +HETATM 166 NE2 H1E B 4 3.781 1.462 -2.985 1.00 0.00 N +HETATM 167 CD2 H1E B 4 3.469 2.817 -2.782 1.00 0.00 C +HETATM 168 HD2 H1E B 4 4.046 3.706 -2.986 1.00 0.00 H +HETATM 169 P H1E B 4 5.370 0.738 -3.504 1.00 0.00 P +HETATM 170 O1P H1E B 4 5.749 -0.095 -2.211 1.00 0.00 O +HETATM 171 O2P H1E B 4 4.764 -0.262 -4.435 1.00 0.00 O +HETATM 172 O3P H1E B 4 6.625 1.405 -3.922 1.00 0.00 O +HETATM 173 H1P H1E B 4 6.156 0.400 -1.498 1.00 0.00 H +HETATM 174 C H1E B 4 1.487 5.617 0.618 1.00 0.00 C +HETATM 175 O H1E B 4 0.560 6.292 0.269 1.00 0.00 O +HETATM 176 N H2E B 5 1.821 5.396 1.937 1.00 0.00 N +HETATM 177 H H2E B 5 2.704 4.905 2.140 1.00 0.00 H +HETATM 178 CA H2E B 5 1.230 5.995 3.089 1.00 0.00 C +HETATM 179 HA H2E B 5 1.440 7.104 3.097 1.00 0.00 H +HETATM 180 CB H2E B 5 -0.236 5.664 3.142 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.562 5.933 4.174 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.673 6.353 2.403 1.00 0.00 H +HETATM 183 CG H2E B 5 -0.481 4.199 2.886 1.00 0.00 C +HETATM 184 ND1 H2E B 5 -0.034 3.062 3.568 1.00 0.00 N +HETATM 185 HD1 H2E B 5 0.510 3.128 4.375 1.00 0.00 H +HETATM 186 CE1 H2E B 5 -0.362 1.959 2.867 1.00 0.00 C +HETATM 187 HE1 H2E B 5 0.017 0.928 2.953 1.00 0.00 H +HETATM 188 NE2 H2E B 5 -0.842 2.413 1.622 1.00 0.00 N +HETATM 189 CD2 H2E B 5 -0.944 3.767 1.693 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -1.295 4.373 0.865 1.00 0.00 H +HETATM 191 P H2E B 5 -1.213 1.351 0.237 1.00 0.00 P +HETATM 192 O1P H2E B 5 -1.842 1.788 -0.987 1.00 0.00 O +HETATM 193 O2P H2E B 5 0.170 0.967 0.234 1.00 0.00 O +HETATM 194 O3P H2E B 5 -2.100 0.571 1.160 1.00 0.00 O +HETATM 195 C H2E B 5 1.944 5.424 4.328 1.00 0.00 C +HETATM 196 O H2E B 5 2.016 6.114 5.378 1.00 0.00 O +ATOM 197 N ALA B 6 2.571 4.242 4.355 1.00 0.00 N +ATOM 198 H ALA B 6 2.639 3.823 3.472 1.00 0.00 H +ATOM 199 CA ALA B 6 3.927 4.201 4.968 1.00 0.00 C +ATOM 200 HA ALA B 6 3.958 4.659 5.979 1.00 0.00 H +ATOM 201 CB ALA B 6 4.226 2.730 5.247 1.00 0.00 C +ATOM 202 HB1 ALA B 6 4.175 2.247 4.289 1.00 0.00 H +ATOM 203 HB2 ALA B 6 5.185 2.493 5.658 1.00 0.00 H +ATOM 204 HB3 ALA B 6 3.425 2.331 5.863 1.00 0.00 H +ATOM 205 C ALA B 6 4.802 5.043 4.082 1.00 0.00 C +ATOM 206 O ALA B 6 4.614 5.004 2.815 1.00 0.00 O +ATOM 207 N ALA B 7 5.685 5.827 4.701 1.00 0.00 N +ATOM 208 H ALA B 7 5.837 5.687 5.694 1.00 0.00 H +ATOM 209 CA ALA B 7 6.447 6.820 3.995 1.00 0.00 C +ATOM 210 HA ALA B 7 6.589 6.465 2.990 1.00 0.00 H +ATOM 211 CB ALA B 7 5.617 8.089 3.928 1.00 0.00 C +ATOM 212 HB1 ALA B 7 5.661 8.515 4.903 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.142 8.770 3.249 1.00 0.00 H +ATOM 214 HB3 ALA B 7 4.526 7.814 3.666 1.00 0.00 H +ATOM 215 C ALA B 7 7.804 6.955 4.633 1.00 0.00 C +ATOM 216 O ALA B 7 7.860 6.850 5.878 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.756 7.080 3.841 1.00 0.00 O +TER 218 ALA B 7 +ENDMDL +MODEL 4 +ATOM 1 N ALA A 1 -5.065 -5.347 1.196 1.00 0.00 N +ATOM 2 H ALA A 1 -5.153 -6.065 0.464 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.547 -4.680 0.768 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.990 -5.032 1.356 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.508 -5.898 2.491 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.552 -5.039 3.198 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.295 -6.899 3.253 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.975 -6.424 3.945 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.869 -7.497 2.538 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -4.693 -7.538 3.842 1.00 0.00 H +ATOM 11 C ALA A 1 -2.954 -6.201 2.302 1.00 0.00 C +ATOM 12 O ALA A 1 -2.154 -5.771 3.145 1.00 0.00 O +ATOM 13 N ALA A 2 -2.628 -6.905 1.218 1.00 0.00 N +ATOM 14 H ALA A 2 -3.338 -7.446 0.805 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.403 -6.774 0.412 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.454 -6.639 0.948 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.259 -8.182 -0.240 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.417 -8.114 -0.927 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.803 -8.964 0.451 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.145 -8.615 -0.853 1.00 0.00 H +ATOM 21 C ALA A 2 -1.467 -5.584 -0.496 1.00 0.00 C +ATOM 22 O ALA A 2 -2.243 -4.681 -0.253 1.00 0.00 O +HETATM 23 N H1D A 3 -0.624 -5.543 -1.554 1.00 0.00 N +HETATM 24 H H1D A 3 0.056 -6.311 -1.665 1.00 0.00 H +HETATM 25 CA H1D A 3 -0.537 -4.516 -2.629 1.00 0.00 C +HETATM 26 HA H1D A 3 -0.327 -3.543 -2.136 1.00 0.00 H +HETATM 27 CB H1D A 3 0.734 -4.831 -3.410 1.00 0.00 C +HETATM 28 HB2 H1D A 3 0.871 -5.922 -3.425 1.00 0.00 H +HETATM 29 HB3 H1D A 3 0.646 -4.454 -4.425 1.00 0.00 H +HETATM 30 CG H1D A 3 1.929 -4.057 -2.881 1.00 0.00 C +HETATM 31 ND1 H1D A 3 2.615 -4.231 -1.696 1.00 0.00 N +HETATM 32 CE1 H1D A 3 3.558 -3.301 -1.603 1.00 0.00 C +HETATM 33 HE1 H1D A 3 4.250 -3.330 -0.817 1.00 0.00 H +HETATM 34 NE2 H1D A 3 3.514 -2.530 -2.701 1.00 0.00 N +HETATM 35 HE2 H1D A 3 4.189 -1.758 -3.014 1.00 0.00 H +HETATM 36 CD2 H1D A 3 2.489 -2.991 -3.481 1.00 0.00 C +HETATM 37 HD2 H1D A 3 2.321 -2.451 -4.424 1.00 0.00 H +HETATM 38 P H1D A 3 2.457 -5.730 -0.651 1.00 0.00 P +HETATM 39 O1P H1D A 3 3.991 -6.090 -0.185 1.00 0.00 O +HETATM 40 O2P H1D A 3 1.836 -4.817 0.335 1.00 0.00 O +HETATM 41 O3P H1D A 3 1.740 -6.946 -1.126 1.00 0.00 O +HETATM 42 H1P H1D A 3 4.569 -6.210 -0.890 1.00 0.00 H +HETATM 43 C H1D A 3 -1.871 -4.370 -3.467 1.00 0.00 C +HETATM 44 O H1D A 3 -1.907 -4.833 -4.578 1.00 0.00 O +HETATM 45 N H1E A 4 -2.916 -3.798 -2.845 1.00 0.00 N +HETATM 46 H H1E A 4 -2.843 -3.497 -1.904 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.072 -3.384 -3.596 1.00 0.00 C +HETATM 48 HA H1E A 4 -3.758 -3.013 -4.580 1.00 0.00 H +HETATM 49 CB H1E A 4 -4.971 -4.556 -3.981 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -5.858 -4.194 -4.505 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -4.443 -5.252 -4.712 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.517 -5.376 -2.851 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.519 -5.001 -1.958 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.948 -4.018 -1.820 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.832 -6.093 -1.190 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -7.498 -6.133 -0.320 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -5.989 -7.117 -1.538 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -5.191 -6.706 -2.641 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.598 -7.315 -3.292 1.00 0.00 H +HETATM 60 P H1E A 4 -5.942 -8.803 -0.635 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.216 -8.569 0.291 1.00 0.00 O +HETATM 62 O2P H1E A 4 -6.304 -8.952 -2.053 1.00 0.00 O +HETATM 63 O3P H1E A 4 -4.843 -7.942 -0.159 1.00 0.00 O +HETATM 64 H1P H1E A 4 -7.035 -7.915 0.985 1.00 0.00 H +HETATM 65 C H1E A 4 -4.914 -2.228 -2.851 1.00 0.00 C +HETATM 66 O H1E A 4 -6.133 -2.227 -2.811 1.00 0.00 O +HETATM 67 N H2E A 5 -4.275 -1.242 -2.253 1.00 0.00 N +HETATM 68 H H2E A 5 -3.247 -1.431 -2.178 1.00 0.00 H +HETATM 69 CA H2E A 5 -4.854 0.136 -2.139 1.00 0.00 C +HETATM 70 HA H2E A 5 -5.902 0.019 -2.226 1.00 0.00 H +HETATM 71 CB H2E A 5 -4.639 0.663 -0.700 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -3.551 0.736 -0.582 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.085 1.655 -0.513 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.010 -0.346 0.332 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -4.419 -0.486 1.583 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -3.476 -0.137 1.835 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.094 -1.416 2.330 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.970 -1.737 3.364 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.024 -1.969 1.489 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.040 -1.225 0.328 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -6.750 -1.375 -0.455 1.00 0.00 H +HETATM 82 P H2E A 5 -7.302 -3.128 2.025 1.00 0.00 P +HETATM 83 O1P H2E A 5 -8.276 -2.063 2.408 1.00 0.00 O +HETATM 84 O2P H2E A 5 -7.550 -4.046 0.873 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.384 -3.618 3.059 1.00 0.00 O +HETATM 86 C H2E A 5 -4.429 1.147 -3.290 1.00 0.00 C +HETATM 87 O H2E A 5 -4.938 1.030 -4.415 1.00 0.00 O +ATOM 88 N ALA A 6 -3.603 2.171 -2.958 1.00 0.00 N +ATOM 89 H ALA A 6 -3.184 2.127 -2.006 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.904 2.868 -4.026 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.595 3.110 -4.838 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.234 4.117 -3.489 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.456 3.810 -2.851 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.665 4.660 -4.199 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.947 4.825 -3.057 1.00 0.00 H +ATOM 96 C ALA A 6 -1.843 1.822 -4.647 1.00 0.00 C +ATOM 97 O ALA A 6 -1.679 1.746 -5.884 1.00 0.00 O +ATOM 98 N ALA A 7 -1.231 0.952 -3.765 1.00 0.00 N +ATOM 99 H ALA A 7 -1.105 1.245 -2.793 1.00 0.00 H +ATOM 100 CA ALA A 7 -0.849 -0.425 -3.956 1.00 0.00 C +ATOM 101 HA ALA A 7 -1.726 -0.889 -4.276 1.00 0.00 H +ATOM 102 CB ALA A 7 0.302 -0.574 -4.954 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.266 -0.191 -4.566 1.00 0.00 H +ATOM 104 HB2 ALA A 7 0.397 -1.681 -5.110 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.083 -0.018 -5.877 1.00 0.00 H +ATOM 106 C ALA A 7 -0.587 -1.053 -2.573 1.00 0.00 C +ATOM 107 O ALA A 7 0.574 -1.272 -2.212 1.00 0.00 O +ATOM 108 OXT ALA A 7 -1.535 -1.498 -1.846 1.00 0.00 O +TER 109 ALA A 7 +ATOM 110 N ALA B 1 0.226 -2.471 0.108 1.00 0.00 N +ATOM 111 H ALA B 1 0.649 -3.387 -0.028 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.863 -1.794 -0.277 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.648 -2.374 -0.403 1.00 0.00 H +ATOM 114 CA ALA B 1 0.046 -2.006 1.479 1.00 0.00 C +ATOM 115 HA ALA B 1 -0.372 -1.049 1.507 1.00 0.00 H +ATOM 116 CB ALA B 1 -0.839 -2.927 2.324 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -1.857 -2.854 1.889 1.00 0.00 H +ATOM 118 HB2 ALA B 1 -0.552 -3.992 2.151 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.856 -2.575 3.370 1.00 0.00 H +ATOM 120 C ALA B 1 1.419 -1.758 2.262 1.00 0.00 C +ATOM 121 O ALA B 1 1.658 -2.291 3.342 1.00 0.00 O +ATOM 122 N ALA B 2 2.207 -0.821 1.700 1.00 0.00 N +ATOM 123 H ALA B 2 1.798 -0.236 0.974 1.00 0.00 H +ATOM 124 CA ALA B 2 3.512 -0.493 2.061 1.00 0.00 C +ATOM 125 HA ALA B 2 3.552 -0.659 3.136 1.00 0.00 H +ATOM 126 CB ALA B 2 4.538 -1.414 1.417 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.550 -1.399 1.879 1.00 0.00 H +ATOM 128 HB2 ALA B 2 4.220 -2.484 1.458 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.710 -1.221 0.336 1.00 0.00 H +ATOM 130 C ALA B 2 3.780 0.984 1.747 1.00 0.00 C +ATOM 131 O ALA B 2 3.182 1.827 2.448 1.00 0.00 O +HETATM 132 N H1D B 3 4.542 1.314 0.726 1.00 0.00 N +HETATM 133 H H1D B 3 5.077 0.554 0.249 1.00 0.00 H +HETATM 134 CA H1D B 3 5.338 2.573 0.777 1.00 0.00 C +HETATM 135 HA H1D B 3 5.382 3.010 1.802 1.00 0.00 H +HETATM 136 CB H1D B 3 6.758 2.298 0.270 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.996 1.243 0.113 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.899 2.696 -0.716 1.00 0.00 H +HETATM 139 CG H1D B 3 7.747 2.943 1.210 1.00 0.00 C +HETATM 140 ND1 H1D B 3 8.362 2.297 2.282 1.00 0.00 N +HETATM 141 CE1 H1D B 3 8.802 3.342 3.038 1.00 0.00 C +HETATM 142 HE1 H1D B 3 9.329 3.252 3.970 1.00 0.00 H +HETATM 143 NE2 H1D B 3 8.487 4.554 2.520 1.00 0.00 N +HETATM 144 HE2 H1D B 3 8.735 5.477 2.850 1.00 0.00 H +HETATM 145 CD2 H1D B 3 7.896 4.282 1.335 1.00 0.00 C +HETATM 146 HD2 H1D B 3 7.335 5.011 0.810 1.00 0.00 H +HETATM 147 P H1D B 3 8.075 0.583 2.836 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.191 0.367 4.035 1.00 0.00 O +HETATM 149 O2P H1D B 3 6.743 0.875 3.336 1.00 0.00 O +HETATM 150 O3P H1D B 3 8.353 -0.438 1.848 1.00 0.00 O +HETATM 151 H1P H1D B 3 8.918 0.559 4.908 1.00 0.00 H +HETATM 152 C H1D B 3 4.554 3.763 0.203 1.00 0.00 C +HETATM 153 O H1D B 3 5.207 4.730 -0.105 1.00 0.00 O +HETATM 154 N H1E B 4 3.231 3.703 0.037 1.00 0.00 N +HETATM 155 H H1E B 4 2.755 2.868 0.329 1.00 0.00 H +HETATM 156 CA H1E B 4 2.446 4.813 -0.449 1.00 0.00 C +HETATM 157 HA H1E B 4 3.163 5.537 -0.914 1.00 0.00 H +HETATM 158 CB H1E B 4 1.413 4.243 -1.472 1.00 0.00 C +HETATM 159 HB2 H1E B 4 0.594 4.030 -0.896 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.130 4.957 -2.197 1.00 0.00 H +HETATM 161 CG H1E B 4 1.987 3.032 -2.264 1.00 0.00 C +HETATM 162 ND1 H1E B 4 1.676 1.771 -1.962 1.00 0.00 N +HETATM 163 HD1 H1E B 4 0.949 1.541 -1.306 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.498 0.955 -2.627 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.537 -0.060 -2.602 1.00 0.00 H +HETATM 166 NE2 H1E B 4 3.483 1.657 -3.216 1.00 0.00 N +HETATM 167 CD2 H1E B 4 3.040 3.003 -3.106 1.00 0.00 C +HETATM 168 HD2 H1E B 4 3.672 3.823 -3.350 1.00 0.00 H +HETATM 169 P H1E B 4 5.091 0.972 -3.912 1.00 0.00 P +HETATM 170 O1P H1E B 4 5.858 0.594 -2.505 1.00 0.00 O +HETATM 171 O2P H1E B 4 4.280 -0.244 -4.203 1.00 0.00 O +HETATM 172 O3P H1E B 4 6.082 1.379 -4.967 1.00 0.00 O +HETATM 173 H1P H1E B 4 6.521 1.201 -2.214 1.00 0.00 H +HETATM 174 C H1E B 4 1.814 5.651 0.758 1.00 0.00 C +HETATM 175 O H1E B 4 1.249 6.663 0.371 1.00 0.00 O +HETATM 176 N H2E B 5 1.883 5.252 2.028 1.00 0.00 N +HETATM 177 H H2E B 5 2.479 4.465 2.281 1.00 0.00 H +HETATM 178 CA H2E B 5 1.354 5.954 3.157 1.00 0.00 C +HETATM 179 HA H2E B 5 1.473 7.010 2.926 1.00 0.00 H +HETATM 180 CB H2E B 5 -0.155 5.667 3.355 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.396 5.979 4.368 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.696 6.280 2.571 1.00 0.00 H +HETATM 183 CG H2E B 5 -0.380 4.171 3.142 1.00 0.00 C +HETATM 184 ND1 H2E B 5 0.128 3.129 3.826 1.00 0.00 N +HETATM 185 HD1 H2E B 5 0.843 3.249 4.583 1.00 0.00 H +HETATM 186 CE1 H2E B 5 0.011 1.992 3.103 1.00 0.00 C +HETATM 187 HE1 H2E B 5 0.376 1.072 3.342 1.00 0.00 H +HETATM 188 NE2 H2E B 5 -0.594 2.290 1.915 1.00 0.00 N +HETATM 189 CD2 H2E B 5 -0.703 3.660 1.919 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -1.072 4.248 1.053 1.00 0.00 H +HETATM 191 P H2E B 5 -0.911 1.237 0.539 1.00 0.00 P +HETATM 192 O1P H2E B 5 -1.352 1.916 -0.651 1.00 0.00 O +HETATM 193 O2P H2E B 5 0.469 0.855 0.428 1.00 0.00 O +HETATM 194 O3P H2E B 5 -1.839 0.406 1.293 1.00 0.00 O +HETATM 195 C H2E B 5 2.138 5.551 4.485 1.00 0.00 C +HETATM 196 O H2E B 5 2.130 6.341 5.476 1.00 0.00 O +ATOM 197 N ALA B 6 2.863 4.368 4.552 1.00 0.00 N +ATOM 198 H ALA B 6 2.789 3.638 3.809 1.00 0.00 H +ATOM 199 CA ALA B 6 4.137 4.292 5.188 1.00 0.00 C +ATOM 200 HA ALA B 6 4.098 4.878 6.069 1.00 0.00 H +ATOM 201 CB ALA B 6 4.613 2.903 5.448 1.00 0.00 C +ATOM 202 HB1 ALA B 6 4.787 2.453 4.488 1.00 0.00 H +ATOM 203 HB2 ALA B 6 5.576 2.885 5.938 1.00 0.00 H +ATOM 204 HB3 ALA B 6 3.806 2.299 5.913 1.00 0.00 H +ATOM 205 C ALA B 6 5.070 5.119 4.237 1.00 0.00 C +ATOM 206 O ALA B 6 4.926 4.985 3.029 1.00 0.00 O +ATOM 207 N ALA B 7 6.055 5.848 4.775 1.00 0.00 N +ATOM 208 H ALA B 7 6.256 5.793 5.722 1.00 0.00 H +ATOM 209 CA ALA B 7 6.740 6.864 4.034 1.00 0.00 C +ATOM 210 HA ALA B 7 7.000 6.431 3.041 1.00 0.00 H +ATOM 211 CB ALA B 7 6.005 8.237 3.992 1.00 0.00 C +ATOM 212 HB1 ALA B 7 5.976 8.656 5.000 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.617 8.893 3.372 1.00 0.00 H +ATOM 214 HB3 ALA B 7 5.001 8.200 3.596 1.00 0.00 H +ATOM 215 C ALA B 7 8.105 7.073 4.640 1.00 0.00 C +ATOM 216 O ALA B 7 8.094 7.162 5.864 1.00 0.00 O +ATOM 217 OXT ALA B 7 9.089 6.910 3.916 1.00 0.00 O +TER 218 ALA B 7 +ENDMDL +MODEL 5 +ATOM 1 N ALA A 1 -4.540 -5.468 1.586 1.00 0.00 N +ATOM 2 H ALA A 1 -4.748 -6.316 1.091 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.095 -4.860 0.969 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.429 -5.014 1.862 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.726 -5.713 2.787 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.622 -4.745 3.256 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.302 -6.654 3.880 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.068 -6.227 4.448 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.622 -7.572 3.348 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.525 -7.031 4.561 1.00 0.00 H +ATOM 11 C ALA A 1 -2.338 -6.188 2.398 1.00 0.00 C +ATOM 12 O ALA A 1 -1.394 -5.994 3.192 1.00 0.00 O +ATOM 13 N ALA A 2 -2.298 -6.800 1.195 1.00 0.00 N +ATOM 14 H ALA A 2 -3.111 -7.051 0.667 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.146 -6.831 0.340 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.157 -6.769 0.896 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.105 -8.176 -0.495 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.165 -8.230 -0.955 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.431 -9.033 0.039 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.871 -8.175 -1.301 1.00 0.00 H +ATOM 21 C ALA A 2 -1.143 -5.580 -0.474 1.00 0.00 C +ATOM 22 O ALA A 2 -1.868 -4.638 -0.168 1.00 0.00 O +HETATM 23 N H1D A 3 -0.448 -5.642 -1.655 1.00 0.00 N +HETATM 24 H H1D A 3 0.148 -6.475 -1.700 1.00 0.00 H +HETATM 25 CA H1D A 3 -0.230 -4.452 -2.563 1.00 0.00 C +HETATM 26 HA H1D A 3 -0.113 -3.577 -1.855 1.00 0.00 H +HETATM 27 CB H1D A 3 1.052 -4.665 -3.442 1.00 0.00 C +HETATM 28 HB2 H1D A 3 1.267 -5.734 -3.382 1.00 0.00 H +HETATM 29 HB3 H1D A 3 0.807 -4.288 -4.442 1.00 0.00 H +HETATM 30 CG H1D A 3 2.311 -3.923 -2.952 1.00 0.00 C +HETATM 31 ND1 H1D A 3 3.114 -4.237 -1.831 1.00 0.00 N +HETATM 32 CE1 H1D A 3 4.185 -3.455 -1.884 1.00 0.00 C +HETATM 33 HE1 H1D A 3 4.876 -3.364 -1.099 1.00 0.00 H +HETATM 34 NE2 H1D A 3 4.144 -2.769 -3.033 1.00 0.00 N +HETATM 35 HE2 H1D A 3 4.831 -2.064 -3.271 1.00 0.00 H +HETATM 36 CD2 H1D A 3 2.986 -2.999 -3.711 1.00 0.00 C +HETATM 37 HD2 H1D A 3 2.629 -2.571 -4.676 1.00 0.00 H +HETATM 38 P H1D A 3 2.599 -5.482 -0.607 1.00 0.00 P +HETATM 39 O1P H1D A 3 4.004 -5.618 0.155 1.00 0.00 O +HETATM 40 O2P H1D A 3 1.830 -4.415 0.104 1.00 0.00 O +HETATM 41 O3P H1D A 3 2.050 -6.839 -0.723 1.00 0.00 O +HETATM 42 H1P H1D A 3 4.695 -5.935 -0.372 1.00 0.00 H +HETATM 43 C H1D A 3 -1.518 -4.328 -3.402 1.00 0.00 C +HETATM 44 O H1D A 3 -1.554 -4.841 -4.504 1.00 0.00 O +HETATM 45 N H1E A 4 -2.611 -3.803 -2.835 1.00 0.00 N +HETATM 46 H H1E A 4 -2.381 -3.284 -2.008 1.00 0.00 H +HETATM 47 CA H1E A 4 -3.847 -3.429 -3.495 1.00 0.00 C +HETATM 48 HA H1E A 4 -3.568 -3.090 -4.580 1.00 0.00 H +HETATM 49 CB H1E A 4 -4.628 -4.740 -3.781 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -5.387 -4.463 -4.578 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -3.912 -5.347 -4.330 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.325 -5.464 -2.668 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.402 -5.004 -1.842 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.728 -4.036 -1.806 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.654 -6.051 -1.041 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -7.263 -6.015 -0.152 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -5.826 -7.106 -1.251 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.998 -6.671 -2.259 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.218 -7.290 -2.582 1.00 0.00 H +HETATM 60 P H1E A 4 -5.815 -8.640 -0.104 1.00 0.00 P +HETATM 61 O1P H1E A 4 -6.995 -8.289 0.898 1.00 0.00 O +HETATM 62 O2P H1E A 4 -6.295 -8.834 -1.476 1.00 0.00 O +HETATM 63 O3P H1E A 4 -4.640 -7.794 0.117 1.00 0.00 O +HETATM 64 H1P H1E A 4 -6.751 -7.718 1.603 1.00 0.00 H +HETATM 65 C H1E A 4 -4.778 -2.243 -3.010 1.00 0.00 C +HETATM 66 O H1E A 4 -6.003 -2.404 -2.974 1.00 0.00 O +HETATM 67 N H2E A 5 -4.248 -1.173 -2.480 1.00 0.00 N +HETATM 68 H H2E A 5 -3.290 -1.208 -2.325 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.050 0.002 -2.135 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.120 -0.054 -2.350 1.00 0.00 H +HETATM 71 CB H2E A 5 -4.870 0.231 -0.644 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -3.835 0.603 -0.495 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.501 1.053 -0.186 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.083 -0.904 0.389 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -4.260 -1.151 1.402 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -3.499 -0.503 1.610 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -4.840 -2.115 2.226 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.508 -2.172 3.247 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.005 -2.458 1.662 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.171 -1.667 0.525 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.041 -1.639 -0.109 1.00 0.00 H +HETATM 82 P H2E A 5 -7.312 -3.544 2.487 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.587 -2.229 2.964 1.00 0.00 O +HETATM 84 O2P H2E A 5 -7.507 -3.898 1.096 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.284 -4.278 3.224 1.00 0.00 O +HETATM 86 C H2E A 5 -4.663 1.229 -3.023 1.00 0.00 C +HETATM 87 O H2E A 5 -5.119 1.203 -4.198 1.00 0.00 O +ATOM 88 N ALA A 6 -3.839 2.236 -2.609 1.00 0.00 N +ATOM 89 H ALA A 6 -3.253 2.000 -1.820 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.075 2.923 -3.610 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.712 3.203 -4.486 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.404 4.187 -3.062 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.574 3.984 -2.360 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.964 4.782 -3.881 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.224 4.718 -2.647 1.00 0.00 H +ATOM 96 C ALA A 6 -1.903 2.073 -4.316 1.00 0.00 C +ATOM 97 O ALA A 6 -1.526 2.160 -5.447 1.00 0.00 O +ATOM 98 N ALA A 7 -1.435 1.156 -3.531 1.00 0.00 N +ATOM 99 H ALA A 7 -1.666 1.247 -2.566 1.00 0.00 H +ATOM 100 CA ALA A 7 -0.820 -0.104 -3.938 1.00 0.00 C +ATOM 101 HA ALA A 7 -1.502 -0.671 -4.529 1.00 0.00 H +ATOM 102 CB ALA A 7 0.505 0.136 -4.718 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.044 0.991 -4.289 1.00 0.00 H +ATOM 104 HB2 ALA A 7 1.032 -0.836 -4.738 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.328 0.366 -5.799 1.00 0.00 H +ATOM 106 C ALA A 7 -0.624 -0.919 -2.626 1.00 0.00 C +ATOM 107 O ALA A 7 0.560 -1.082 -2.244 1.00 0.00 O +ATOM 108 OXT ALA A 7 -1.608 -1.415 -2.016 1.00 0.00 O +TER 109 ALA A 7 +ATOM 110 N ALA B 1 0.086 -2.163 0.251 1.00 0.00 N +ATOM 111 H ALA B 1 0.607 -3.064 0.130 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.427 -1.376 -0.339 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.843 -2.273 -0.079 1.00 0.00 H +ATOM 114 CA ALA B 1 0.100 -1.877 1.663 1.00 0.00 C +ATOM 115 HA ALA B 1 -0.366 -0.935 1.942 1.00 0.00 H +ATOM 116 CB ALA B 1 -0.726 -2.950 2.403 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -1.737 -3.075 1.959 1.00 0.00 H +ATOM 118 HB2 ALA B 1 -0.088 -3.853 2.508 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.970 -2.680 3.431 1.00 0.00 H +ATOM 120 C ALA B 1 1.512 -1.630 2.241 1.00 0.00 C +ATOM 121 O ALA B 1 1.829 -2.156 3.309 1.00 0.00 O +ATOM 122 N ALA B 2 2.092 -0.648 1.719 1.00 0.00 N +ATOM 123 H ALA B 2 1.553 -0.123 1.025 1.00 0.00 H +ATOM 124 CA ALA B 2 3.576 -0.420 1.810 1.00 0.00 C +ATOM 125 HA ALA B 2 3.955 -0.677 2.784 1.00 0.00 H +ATOM 126 CB ALA B 2 4.178 -1.385 0.853 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.250 -1.309 0.985 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.709 -2.383 0.930 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.077 -0.980 -0.132 1.00 0.00 H +ATOM 130 C ALA B 2 3.797 1.077 1.456 1.00 0.00 C +ATOM 131 O ALA B 2 3.041 1.886 1.942 1.00 0.00 O +HETATM 132 N H1D B 3 4.821 1.428 0.659 1.00 0.00 N +HETATM 133 H H1D B 3 5.300 0.660 0.365 1.00 0.00 H +HETATM 134 CA H1D B 3 5.501 2.734 0.523 1.00 0.00 C +HETATM 135 HA H1D B 3 5.533 3.166 1.578 1.00 0.00 H +HETATM 136 CB H1D B 3 6.992 2.601 0.130 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.109 1.564 -0.191 1.00 0.00 H +HETATM 138 HB3 H1D B 3 7.289 3.269 -0.686 1.00 0.00 H +HETATM 139 CG H1D B 3 7.990 3.011 1.247 1.00 0.00 C +HETATM 140 ND1 H1D B 3 8.280 2.283 2.414 1.00 0.00 N +HETATM 141 CE1 H1D B 3 8.817 3.144 3.292 1.00 0.00 C +HETATM 142 HE1 H1D B 3 8.848 3.072 4.385 1.00 0.00 H +HETATM 143 NE2 H1D B 3 8.970 4.348 2.716 1.00 0.00 N +HETATM 144 HE2 H1D B 3 9.142 5.237 3.216 1.00 0.00 H +HETATM 145 CD2 H1D B 3 8.400 4.296 1.459 1.00 0.00 C +HETATM 146 HD2 H1D B 3 8.189 5.123 0.811 1.00 0.00 H +HETATM 147 P H1D B 3 7.785 0.489 2.710 1.00 0.00 P +HETATM 148 O1P H1D B 3 8.438 -0.021 4.129 1.00 0.00 O +HETATM 149 O2P H1D B 3 6.542 1.158 3.112 1.00 0.00 O +HETATM 150 O3P H1D B 3 7.711 -0.692 1.828 1.00 0.00 O +HETATM 151 H1P H1D B 3 7.876 -0.075 4.898 1.00 0.00 H +HETATM 152 C H1D B 3 4.734 3.849 -0.213 1.00 0.00 C +HETATM 153 O H1D B 3 5.255 4.725 -0.879 1.00 0.00 O +HETATM 154 N H1E B 4 3.413 3.876 0.076 1.00 0.00 N +HETATM 155 H H1E B 4 3.013 3.191 0.647 1.00 0.00 H +HETATM 156 CA H1E B 4 2.344 4.703 -0.596 1.00 0.00 C +HETATM 157 HA H1E B 4 2.837 5.424 -1.325 1.00 0.00 H +HETATM 158 CB H1E B 4 1.458 3.754 -1.418 1.00 0.00 C +HETATM 159 HB2 H1E B 4 0.741 3.337 -0.732 1.00 0.00 H +HETATM 160 HB3 H1E B 4 0.747 4.328 -2.100 1.00 0.00 H +HETATM 161 CG H1E B 4 2.115 2.533 -2.100 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.000 1.249 -1.587 1.00 0.00 N +HETATM 163 HD1 H1E B 4 1.325 0.961 -0.885 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.975 0.455 -2.189 1.00 0.00 C +HETATM 165 HE1 H1E B 4 3.178 -0.580 -1.949 1.00 0.00 H +HETATM 166 NE2 H1E B 4 3.682 1.211 -3.030 1.00 0.00 N +HETATM 167 CD2 H1E B 4 3.189 2.494 -2.942 1.00 0.00 C +HETATM 168 HD2 H1E B 4 3.539 3.262 -3.582 1.00 0.00 H +HETATM 169 P H1E B 4 5.204 0.620 -3.926 1.00 0.00 P +HETATM 170 O1P H1E B 4 5.771 -0.225 -2.745 1.00 0.00 O +HETATM 171 O2P H1E B 4 4.507 -0.226 -4.921 1.00 0.00 O +HETATM 172 O3P H1E B 4 6.217 1.558 -4.342 1.00 0.00 O +HETATM 173 H1P H1E B 4 6.090 0.384 -2.072 1.00 0.00 H +HETATM 174 C H1E B 4 1.620 5.509 0.532 1.00 0.00 C +HETATM 175 O H1E B 4 0.787 6.359 0.310 1.00 0.00 O +HETATM 176 N H2E B 5 1.850 5.138 1.826 1.00 0.00 N +HETATM 177 H H2E B 5 2.488 4.419 2.026 1.00 0.00 H +HETATM 178 CA H2E B 5 1.358 5.888 2.925 1.00 0.00 C +HETATM 179 HA H2E B 5 1.469 6.935 2.750 1.00 0.00 H +HETATM 180 CB H2E B 5 -0.193 5.727 3.224 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.598 6.020 4.245 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.737 6.293 2.531 1.00 0.00 H +HETATM 183 CG H2E B 5 -0.661 4.310 3.152 1.00 0.00 C +HETATM 184 ND1 H2E B 5 -0.073 3.305 3.857 1.00 0.00 N +HETATM 185 HD1 H2E B 5 0.563 3.493 4.627 1.00 0.00 H +HETATM 186 CE1 H2E B 5 -0.345 2.181 3.203 1.00 0.00 C +HETATM 187 HE1 H2E B 5 0.124 1.244 3.398 1.00 0.00 H +HETATM 188 NE2 H2E B 5 -0.977 2.406 2.068 1.00 0.00 N +HETATM 189 CD2 H2E B 5 -1.185 3.762 2.025 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -1.560 4.317 1.124 1.00 0.00 H +HETATM 191 P H2E B 5 -1.180 1.243 0.616 1.00 0.00 P +HETATM 192 O1P H2E B 5 -1.762 1.707 -0.664 1.00 0.00 O +HETATM 193 O2P H2E B 5 0.281 1.018 0.671 1.00 0.00 O +HETATM 194 O3P H2E B 5 -2.000 0.448 1.513 1.00 0.00 O +HETATM 195 C H2E B 5 2.157 5.562 4.174 1.00 0.00 C +HETATM 196 O H2E B 5 2.127 6.389 5.008 1.00 0.00 O +ATOM 197 N ALA B 6 2.868 4.429 4.278 1.00 0.00 N +ATOM 198 H ALA B 6 2.845 3.750 3.560 1.00 0.00 H +ATOM 199 CA ALA B 6 4.131 4.560 4.978 1.00 0.00 C +ATOM 200 HA ALA B 6 3.935 5.157 5.871 1.00 0.00 H +ATOM 201 CB ALA B 6 4.564 3.137 5.385 1.00 0.00 C +ATOM 202 HB1 ALA B 6 5.022 2.507 4.614 1.00 0.00 H +ATOM 203 HB2 ALA B 6 5.332 3.387 6.143 1.00 0.00 H +ATOM 204 HB3 ALA B 6 3.764 2.707 5.926 1.00 0.00 H +ATOM 205 C ALA B 6 5.198 5.260 4.028 1.00 0.00 C +ATOM 206 O ALA B 6 5.282 4.905 2.866 1.00 0.00 O +ATOM 207 N ALA B 7 5.985 6.180 4.528 1.00 0.00 N +ATOM 208 H ALA B 7 5.889 6.525 5.534 1.00 0.00 H +ATOM 209 CA ALA B 7 7.005 6.875 3.806 1.00 0.00 C +ATOM 210 HA ALA B 7 7.377 6.440 2.884 1.00 0.00 H +ATOM 211 CB ALA B 7 6.385 8.230 3.361 1.00 0.00 C +ATOM 212 HB1 ALA B 7 5.947 8.782 4.185 1.00 0.00 H +ATOM 213 HB2 ALA B 7 7.116 8.753 2.775 1.00 0.00 H +ATOM 214 HB3 ALA B 7 5.628 7.986 2.618 1.00 0.00 H +ATOM 215 C ALA B 7 8.377 7.001 4.599 1.00 0.00 C +ATOM 216 O ALA B 7 8.304 7.253 5.836 1.00 0.00 O +ATOM 217 OXT ALA B 7 9.400 6.883 3.924 1.00 0.00 O +TER 218 ALA B 7 +ENDMDL +CONECT 21 23 +CONECT 23 21 24 25 +CONECT 24 23 +CONECT 25 23 26 27 43 +CONECT 26 25 +CONECT 27 25 28 29 30 +CONECT 28 27 +CONECT 29 27 +CONECT 30 27 31 36 +CONECT 31 30 32 38 +CONECT 32 31 33 34 +CONECT 33 32 +CONECT 34 32 35 36 +CONECT 35 34 +CONECT 36 30 34 37 +CONECT 37 36 +CONECT 38 31 39 40 41 +CONECT 39 38 42 +CONECT 40 38 +CONECT 41 38 +CONECT 42 39 +CONECT 43 25 44 45 +CONECT 44 43 +CONECT 45 43 46 47 +CONECT 46 45 +CONECT 47 45 48 49 65 +CONECT 48 47 +CONECT 49 47 50 51 52 +CONECT 50 49 +CONECT 51 49 +CONECT 52 49 53 58 +CONECT 53 52 54 55 +CONECT 54 53 +CONECT 55 53 56 57 +CONECT 56 55 +CONECT 57 55 58 60 +CONECT 58 52 57 59 +CONECT 59 58 +CONECT 60 57 61 62 63 +CONECT 61 60 64 +CONECT 62 60 +CONECT 63 60 +CONECT 64 61 +CONECT 65 47 66 67 +CONECT 66 65 +CONECT 67 65 68 69 +CONECT 68 67 +CONECT 69 67 70 71 86 +CONECT 70 69 +CONECT 71 69 72 73 74 +CONECT 72 71 +CONECT 73 71 +CONECT 74 71 75 80 +CONECT 75 74 76 77 +CONECT 76 75 +CONECT 77 75 78 79 +CONECT 78 77 +CONECT 79 77 80 82 +CONECT 80 74 79 81 +CONECT 81 80 +CONECT 82 79 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 +CONECT 86 88 69 87 +CONECT 87 86 +CONECT 88 86 +CONECT 130 132 +CONECT 132 130 133 134 +CONECT 133 132 +CONECT 134 132 135 136 152 +CONECT 135 134 +CONECT 136 134 137 138 139 +CONECT 137 136 +CONECT 138 136 +CONECT 139 136 140 145 +CONECT 140 139 141 147 +CONECT 141 140 142 143 +CONECT 142 141 +CONECT 143 141 144 145 +CONECT 144 143 +CONECT 145 139 143 146 +CONECT 146 145 +CONECT 147 140 148 149 150 +CONECT 148 147 151 +CONECT 149 147 +CONECT 150 147 +CONECT 151 148 +CONECT 152 134 153 154 +CONECT 153 152 +CONECT 154 152 155 156 +CONECT 155 154 +CONECT 156 154 157 158 174 +CONECT 157 156 +CONECT 158 156 159 160 161 +CONECT 159 158 +CONECT 160 158 +CONECT 161 158 162 167 +CONECT 162 161 163 164 +CONECT 163 162 +CONECT 164 162 165 166 +CONECT 165 164 +CONECT 166 164 167 169 +CONECT 167 161 166 168 +CONECT 168 167 +CONECT 169 166 170 171 172 +CONECT 170 169 173 +CONECT 171 169 +CONECT 172 169 +CONECT 173 170 +CONECT 174 156 175 176 +CONECT 175 174 +CONECT 176 174 177 178 +CONECT 177 176 +CONECT 178 176 179 180 195 +CONECT 179 178 +CONECT 180 178 181 182 183 +CONECT 181 180 +CONECT 182 180 +CONECT 183 180 184 189 +CONECT 184 183 185 186 +CONECT 185 184 +CONECT 186 184 187 188 +CONECT 187 186 +CONECT 188 186 189 191 +CONECT 189 183 188 190 +CONECT 190 189 +CONECT 191 188 192 193 194 +CONECT 192 191 +CONECT 193 191 +CONECT 194 191 +CONECT 195 197 178 196 +CONECT 196 195 +CONECT 197 195 +END diff --git a/amber/test/generate_cases.py b/amber/test/generate_cases.py new file mode 100755 index 00000000..70120185 --- /dev/null +++ b/amber/test/generate_cases.py @@ -0,0 +1,534 @@ +#!/usr/bin/env python + +""" +A helper script to generate test cases with LEaP and OpenMM by setting up +initial coordinates and minimizing using an existing OpenMM force field. The +purpose of this step is just to provide reasonable sets of coordinates for +testing, so the force field used in test case generation need not correspond +with the final force fields used for running the test case. +""" + +import json +import numpy +import openmm.app +import os +import subprocess +import tempfile + +DEBUG = False +OFFSET_DISTANCE = 20.0 # Ã… +PADDING_DISTANCE = 5.0 # Ã… +FFXML_DIRECTORY = "../../openmmforcefields/ffxml/amber" +SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False, nonbondedMethod=openmm.app.NoCutoff) +HARMONIC_STRENGTH = 10.0 # kJ/mol/nm^2 +LANGEVIN_TEMPERATURE = 300.0 * openmm.unit.kelvin +LANGEVIN_FRICTION = 1 / (100 * 0.002 * openmm.unit.picosecond) +LANGEVIN_ERROR = 0.0001 +LANGEVIN_STEPS = 1000 +OPENMM_PLATFORM = "Reference" +REPLICATE_COUNT = 5 +MINIMIZE_TOLERANCE = 10.0 * openmm.unit.kilojoule_per_mole / openmm.unit.nanometer +RNG = numpy.random.default_rng(0x7ed8fa99f7932a36) + +class FF: + DNA_BSC0 = (["oldff/leaprc.DNA.bsc0"], ["DNA.bsc0.xml"]) + DNA_BSC1 = (["leaprc.DNA.bsc1"], ["DNA.bsc1.xml"]) + DNA_OL15 = (["leaprc.DNA.OL15"], ["DNA.OL15.xml"]) + DNA_OL21 = (["leaprc.DNA.OL21"], ["DNA.OL21.xml"]) + LIPID_17 = (["oldff/leaprc.lipid17"], ["lipid17.xml"]) + LIPID_21 = (["leaprc.lipid21"], ["lipid21.xml"]) + MULTI_AM1 = (["leaprc.ffAM1"], ["ffAM1.xml"]) + MULTI_FF03 = (["oldff/leaprc.ff03"], ["ff03.xml"]) + MULTI_FF10 = (["oldff/leaprc.ff10"], ["ff10.xml"]) + MULTI_FF14IPQ = (["oldff/leaprc.ff14ipq"], ["ff14ipq.xml"]) + MULTI_FF14SB = (["oldff/leaprc.ff14SB"], ["ff14SB.xml"]) + MULTI_FF14SBREDQ = (["oldff/leaprc.ff14SB.redq"], ["ff14SB.redq.xml"]) + MULTI_FF94 = (["oldff/leaprc.ff94"], ["ff94.xml"]) + MULTI_FF96 = (["oldff/leaprc.ff96"], ["ff96.xml"]) + MULTI_FF98 = (["oldff/leaprc.ff98"], ["ff98.xml"]) + MULTI_FF99 = (["oldff/leaprc.ff99"], ["ff99.xml"]) + MULTI_FF99BSC0 = (["oldff/leaprc.ff99bsc0"], ["ff99bsc0.xml"]) + MULTI_FF99SB = (["oldff/leaprc.ff99SB"], ["ff99SB.xml"]) + MULTI_FF99SBILDN = (["oldff/leaprc.ff99SBildn"], ["ff99SBildn.xml"]) + MULTI_FF99SBNMR = (["oldff/leaprc.ff99SBnmr"], ["ff99SBnmr.xml"]) + MULTI_PM3 = (["leaprc.ffPM3"], ["ffPM3.xml"]) + PROTEIN_FB15 = (["leaprc.protein.fb15"], ["protein.fb15.xml"]) + PROTEIN_FF03R1 = (["leaprc.protein.ff03.r1"], ["protein.ff03.r1.xml"]) + PROTEIN_FF14SB = (["leaprc.protein.ff14SB"], ["protein.ff14SB.xml"]) + PROTEIN_FF14SBONLYSC = (["leaprc.protein.ff14SBonlysc"], ["protein.ff14SBonlysc.xml"]) + PROTEIN_FF15IPQ = (["leaprc.protein.ff15ipq"], ["protein.ff15ipq.xml"]) + PROTEIN_FF15IPQVAC = (["leaprc.protein.ff15ipq-vac"], ["protein.ff15ipq-vac.xml"]) + PROTEIN_FF19IPQ = (["leaprc.protein.ff19ipq"], ["protein.ff19ipq.xml"]) + PROTEIN_FF19SB = (["leaprc.protein.ff19SB"], ["protein.ff19SB.xml"]) + PROTEIN_PHOSAA10 = (["oldff/leaprc.ff99SB", "leaprc.phosaa10"], ["ff99SB.xml", "phosaa10.xml"]) + PROTEIN_PHOSAA14SB = (["oldff/leaprc.ff14SB", "leaprc.phosaa14SB"], ["ff14SB.xml", "phosaa14SB.xml"]) + PROTEIN_PHOSAA19SB = (["leaprc.protein.ff19SB", "leaprc.phosaa19SB"], ["protein.ff19SB.xml", "phosaa19SB.xml"]) + PROTEIN_PHOSFB18 = (["leaprc.protein.fb15", "leaprc.phosfb18"], ["protein.fb15.xml", "phosfb18.xml"]) + RNA_OL3 = (["leaprc.RNA.OL3"], ["RNA.OL3.xml"]) + RNA_ROC = (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]) + RNA_YIL = (["leaprc.RNA.YIL"], ["RNA.YIL.xml"]) + # TODO: leaprc.GLYCAM_06j-1 + +def main(): + def get_test_name(name): + print(f"Preparing test case {name!r}") + name = os.path.join("cases", name) + os.makedirs(name, exist_ok=True) + name = os.path.join(name, "test") + return name + + def exclude(ff_list, *ff_exclude): + ff_list = ff_list.copy() + for ff_item in ff_exclude: + ff_list.remove(ff_item) + return ff_list + + # Protein: + + protein_ff = [ + FF.PROTEIN_FF14SB, + + FF.MULTI_AM1, + FF.MULTI_FF03, + FF.MULTI_FF10, + FF.MULTI_FF14IPQ, + FF.MULTI_FF14SB, + FF.MULTI_FF14SBREDQ, + FF.MULTI_FF94, + FF.MULTI_FF96, + FF.MULTI_FF98, + FF.MULTI_FF99, + FF.MULTI_FF99BSC0, + FF.MULTI_FF99SB, + FF.MULTI_FF99SBILDN, + FF.MULTI_FF99SBNMR, + FF.MULTI_PM3, + FF.PROTEIN_FB15, + FF.PROTEIN_FF03R1, + FF.PROTEIN_FF14SBONLYSC, + FF.PROTEIN_FF15IPQ, + FF.PROTEIN_FF15IPQVAC, + FF.PROTEIN_FF19IPQ, + FF.PROTEIN_FF19SB, + ] + + # Standard amino acids and capping groups. + for index, residues in enumerate([ + ("ALA", "ARG", "ASN"), + ("ASP", "GLN", "GLU"), + ("GLY", "HID", "HIE"), + ("HIP", "ILE", "LEU"), + ("LYS", "MET", "PHE"), + ("PRO", "SER", "THR"), + ("TRP", "TYR", "VAL"), + ]): + create_case( + [(f"N{residue}", residue, residue, residue, f"C{residue}") for residue in residues], + ["test_case = sequence { $chains }"], + protein_ff, get_test_name(f"protein.{index + 1:02}"), + ) + create_case( + [("ACE", "CYS", "CYS", "CYS", "NME"), ("ACE", "CYS", "CYS", "CYS", "NHE")], + # ff03's ACE and NME are broken (they don't terminate chains correctly). + ["set chain_1 tail null", "test_case = sequence { $chains }"], + protein_ff, get_test_name("protein.08"), + ) + # Disulfide bridges. + create_case( + [("NCYX", "ALA", "CCYX"), ("NALA", "ALA", "CYX", "ALA", "CALA"), ("NALA", "ALA", "CYX", "ALA", "CALA")], + ["test_case = sequence { $chains }", "bond test_case.1.SG test_case.6.SG", "bond test_case.3.SG test_case.11.SG"], + exclude(protein_ff, FF.PROTEIN_FF03R1), get_test_name("protein.09"), + ) + # Alternate protonation states. + create_case( + [("NALA", "ALA", "ASH", "GLH", "LYN", "ALA", "CALA"), ("NALA", "ALA", "ASH", "GLH", "LYN", "ALA", "CALA")], + ["test_case = sequence { $chains }"], + protein_ff, get_test_name("protein.10"), + ) + create_case( + [("NALA", "CYM", "CYM", "CYM", "CALA"), ("NALA", "CYM", "CYM", "CYM", "CALA")], + ["test_case = sequence { $chains }"], + exclude(protein_ff, FF.MULTI_FF14IPQ), get_test_name("protein.11"), + ) + # Special residues only supported by certain IPQ force fields. + create_case( + [("ACE", "CYX", "NME", "MTB"), ("NNLE", "NLE", "NLE", "NLE", "CNLE"), ("NASH", "ALA", "CASH"), ("NCYM", "ALA", "CCYM"), ("NGLH", "ALA", "CGLH"), ("NALA", "ALA", "CLYN")], + ["test_case = sequence { $chains }", "bond test_case.2.SG test_case.4.SG"], + # Force OpenMM to write all of the CONECT records to non-standard + # residues: LEaP gives them standard names, so OpenMM misses the bonds + # to extra protons. Renaming them is a workaround. + [FF.PROTEIN_FF15IPQ, FF.PROTEIN_FF15IPQVAC, FF.PROTEIN_FF19IPQ], get_test_name("protein.12"), {"ASP": "XXX"}, + ) + # Hydroxyproline. + create_case( + [("NALA", "HYP", "HYP", "HYP", "CALA"), ("NALA", "HYP", "HYP", "HYP", "CALA")], + ["test_case = sequence { $chains }"], + [FF.PROTEIN_FF14SB, FF.MULTI_FF10, FF.MULTI_FF14SB, FF.MULTI_FF14SBREDQ, FF.PROTEIN_FF14SBONLYSC, FF.PROTEIN_FF19SB], get_test_name("protein.13"), + ) + create_case( + [("NALA", "ALA", "CHYP"), ("NALA", "ALA", "CHYP")], + ["test_case = sequence { $chains }"], + [FF.PROTEIN_FF14SB, FF.MULTI_FF14SB, FF.MULTI_FF14SBREDQ, FF.PROTEIN_FF14SBONLYSC, FF.PROTEIN_FF19SB], get_test_name("protein.14"), + ) + # Phosphorylated residues. + create_case( + [("NALA", "ALA", "PTR", "S1P", "SEP", "T1P", "TPO", "Y1P", "ALA", "CALA"), ("NALA", "ALA", "PTR", "S1P", "SEP", "T1P", "TPO", "Y1P", "ALA", "CALA")], + ["test_case = sequence { $chains }"], + [FF.PROTEIN_PHOSAA14SB, FF.MULTI_FF10, FF.PROTEIN_PHOSAA10, FF.PROTEIN_PHOSAA19SB, FF.PROTEIN_PHOSFB18], get_test_name("protein.15"), + ) + create_case( + [("NALA", "H2D", "H2D", "H2D", "CALA"), ("NALA", "H2D", "H2D", "H2D", "CALA")], + ["test_case = sequence { $chains }"], + [FF.PROTEIN_PHOSAA14SB, FF.MULTI_FF10, FF.PROTEIN_PHOSAA19SB], get_test_name("protein.16"), + ) + create_case( + [("NALA", "ALA", "H1D", "H1E", "H2E", "ALA", "CALA"), ("NALA", "ALA", "H1D", "H1E", "H2E", "ALA", "CALA")], + ["test_case = sequence { $chains }"], + [FF.PROTEIN_PHOSAA14SB, FF.PROTEIN_PHOSAA19SB], get_test_name("protein.17"), + ) + + # DNA: + + dna_ff = [ + FF.DNA_OL15, + + FF.DNA_BSC0, + FF.DNA_BSC1, + FF.DNA_OL21, + FF.MULTI_AM1, + FF.MULTI_FF03, + FF.MULTI_FF10, + FF.MULTI_FF14IPQ, + FF.MULTI_FF14SB, + FF.MULTI_FF14SBREDQ, + FF.MULTI_FF94, + FF.MULTI_FF96, + FF.MULTI_FF98, + FF.MULTI_FF99, + FF.MULTI_FF99BSC0, + FF.MULTI_FF99SB, + FF.MULTI_FF99SBILDN, + FF.MULTI_FF99SBNMR, + FF.MULTI_PM3, + FF.RNA_ROC, + ] + + create_case( + [("DA5", "DA", "DA", "DC", "DG", "DT", "DA", "DA3"), ("DA5", "DA", "DA3"), ("DC5", "DC", "DC3"), ("DG5", "DG", "DG3"), ("DT5", "DT", "DT3"), ("DAN",), ("DCN",), ("DGN",), ("DTN",)], + ["test_case = sequence { $chains }"], + dna_ff, get_test_name("nucleic.01"), + ) + + # RNA: + + rna_new_ff = [ + FF.RNA_OL3, + + FF.MULTI_FF10, + FF.MULTI_FF14IPQ, + FF.MULTI_FF14SB, + FF.MULTI_FF14SBREDQ, + FF.RNA_ROC, + FF.RNA_YIL, + ] + rna_old_ff = [ + FF.MULTI_FF99SB, + + FF.MULTI_AM1, + FF.MULTI_FF03, + FF.MULTI_FF94, + FF.MULTI_FF96, + FF.MULTI_FF98, + FF.MULTI_FF99, + FF.MULTI_FF99BSC0, + FF.MULTI_FF99SBILDN, + FF.MULTI_FF99SBNMR, + FF.MULTI_PM3, + ] + + create_case( + [("A5", "A", "A", "C", "G", "U", "A", "A3"), ("A5", "A", "A3"), ("C5", "C", "C3"), ("G5", "G", "G3"), ("U5", "U", "U3")], + ["test_case = sequence { $chains }"], + rna_new_ff, get_test_name("nucleic.02"), + ) + create_case( + [("AN",), ("CN",), ("GN",), ("UN",), ("OHE", "A3"), ("OHE", "C3"), ("OHE", "G3"), ("OHE", "U3")], + ["test_case = sequence { $chains }"], + rna_new_ff, get_test_name("nucleic.03"), + ) + + # Lipids: + + # Cholesterol. + create_case( + [("CHL",), ("CHL",)], + ["test_case = sequence { $chains }"], + [FF.LIPID_17, FF.LIPID_21], get_test_name("lipid.01"), + ) + # Standard lipids supported by Lipid17. + create_case( + [("LAL", "PC", "MY"), ("PA", "PE", "ST")], + ["set chain_1 tail null", "test_case = sequence { $chains }"], + [FF.LIPID_17, FF.LIPID_21], get_test_name("lipid.02"), + ) + create_case( + [("OL", "PH-", "AR"), ("DHA", "PS", "LAL")], + ["set chain_1 tail null", "test_case = sequence { $chains }"], + [FF.LIPID_17, FF.LIPID_21], get_test_name("lipid.03"), + ) + create_case( + [("MY", "PGR", "PA"), ("ST", "PGR", "OL")], + ["set chain_1 tail null", "test_case = sequence { $chains }"], + [FF.LIPID_17, FF.LIPID_21], get_test_name("lipid.04"), + ) + # Sphingomyelin is only supported by Lipid21. Note that only SA can be + # attached as the 2nd substituent to SPM; there aren't other parameters. + create_case( + [("AR", "SPM", "SA"), ("DHA", "SPM", "SA")], + ["set chain_1 tail null", "test_case = sequence { $chains }"], + [FF.LIPID_21], get_test_name("lipid.05"), + ) + # Enantiomers of phosphatidylglycerol. + create_case( + [("LAL", "PGR", "MY"), ("PA", "PGS", "ST")], + ["set chain_1 tail null", "test_case = sequence { $chains }"], + [FF.LIPID_21], get_test_name("lipid.06"), + ) + +def create_case(chains, leap_commands, force_field_list, output_prefix, residue_name_replacements=None): + """ + Creates a test case. The LEaP commands should create an object test_case + containing the topology for the test case from chains chain_1, chain_2, etc. + """ + + main_force_field = force_field_list[0] + main_leaprc_list, main_ffxml_list = main_force_field + + with tempfile.TemporaryDirectory() as temp_dir: + # Generate initial coordinates with LEaP. + create_leap_input(temp_dir, main_leaprc_list, chains, leap_commands) + try: + run_leap(temp_dir) + except Exception as exception: + raise RuntimeError(main_force_field) from exception + + # Copy the LEaP input file for this first test case. + with open(os.path.join(temp_dir, "test.leap"), "rb") as leap_in: + with open(f"{output_prefix}.0.leap", "wb") as leap_out: + leap_out.write(leap_in.read()) + + # Load the prmtop generated by LEaP. + try: + prmtop = openmm.app.AmberPrmtopFile(os.path.join(temp_dir, "test.top")) + except Exception as exception: + raise RuntimeError(main_force_field) from exception + + # Load the PDB generated by LEaP. + pdb = openmm.app.PDBFile(os.path.join(temp_dir, "test.pdb")) + positions = numpy.array([position.value_in_unit(openmm.unit.angstrom) for position in pdb.positions]) + + # We may have to patch up the PDB topology based on the prmtop if + # non-standard residues were involved. Find the bonds in the PDB and the + # prmtop. + pdb_atoms = list(pdb.topology.atoms()) + pdb_bonds = set() + pdb_bond_indices = dict() + for index, bond in enumerate(pdb.topology._bonds): + index_1 = bond.atom1.index + index_2 = bond.atom2.index + pdb_bond_key = (min(index_1, index_2), max(index_1, index_2)) + pdb_bonds.add(pdb_bond_key) + pdb_bond_indices[pdb_bond_key] = index + prmtop_bonds = set() + for bond in prmtop.topology.bonds(): + index_1 = bond.atom1.index + index_2 = bond.atom2.index + prmtop_bonds.add((min(index_1, index_2), max(index_1, index_2))) + + # Add any bonds in the prmtop that aren't in the PDB. + for index_1, index_2 in sorted(prmtop_bonds - pdb_bonds): + if DEBUG: + print(f"Adding missing bond {pdb_atoms[index_1]} - {pdb_atoms[index_2]}") + pdb.topology.addBond(pdb_atoms[index_1], pdb_atoms[index_2]) + + # Complain about any bonds in the PDB that aren't in the prmtop. + pdb_bonds_remove = [] + for index_1, index_2 in sorted(pdb_bonds - prmtop_bonds): + if DEBUG: + print(f"Found extra bond {pdb_atoms[index_1]} - {pdb_atoms[index_2]}") + atom_1 = pdb_atoms[index_1] + atom_2 = pdb_atoms[index_2] + if atom_1.name == atom_2.name == "SG" and atom_1.residue.name == atom_2.residue.name == "CYS": + # OpenMM might have incorrectly added a disulfide, so take it out. + pdb_bonds_remove.append(pdb_bond_indices[index_1, index_2]) + else: + raise ValueError(f"Invalid bond {pdb_atoms[index_1]} - {pdb_atoms[index_2]} in PDB file") + for index in reversed(sorted(pdb_bonds_remove)): + del pdb.topology._bonds[index] + + # Replace residue names (sometimes necessary to prevent OpenMM from getting + # confused about standard bonds while writing residues). + if residue_name_replacements is not None: + for residue in pdb.topology.residues(): + replacement = residue_name_replacements.get(residue.name) + if replacement is not None: + residue.name = replacement + + # Space out chains from each other to prevent overlapping atoms. + x_ranges = [] + for chain in pdb.topology.chains(): + x_positions = [positions[atom.index][0] for atom in chain.atoms()] + x_ranges.append((min(x_positions), max(x_positions))) + xyz_offsets = [] + for chain_index in range(len(x_ranges)): + y_offset = RNG.uniform(-OFFSET_DISTANCE, OFFSET_DISTANCE) + z_offset = RNG.uniform(-OFFSET_DISTANCE, OFFSET_DISTANCE) + if chain_index: + xyz_offsets.append((PADDING_DISTANCE + xyz_offsets[chain_index - 1][0] + x_ranges[chain_index - 1][1] - x_ranges[chain_index][0], y_offset, z_offset)) + else: + xyz_offsets.append((0.0, y_offset, z_offset)) + for chain, xyz_offset in zip(pdb.topology.chains(), xyz_offsets): + for atom in chain.atoms(): + positions[atom.index] += xyz_offset + + # Create an OpenMM system. + try: + openmm_force_field = openmm.app.ForceField(*(os.path.join(FFXML_DIRECTORY, ffxml) for ffxml in main_ffxml_list)) + system = openmm_force_field.createSystem(pdb.topology, **SYSTEM_OPTIONS) + except Exception as exception: + raise RuntimeError(main_force_field) from exception + + # Add a harmonic force to pull molecules together. + harmonic_force = openmm.CustomExternalForce(f"{HARMONIC_STRENGTH}*(x^2+y^2+z^2)") + for particle_index in range(system.getNumParticles()): + harmonic_force.addParticle(particle_index) + system.addForce(harmonic_force) + + # Delete bare charges in some Amber models that cause serious instabilities. + # This is just for generating configurations automatically and will not + # affect testing with the real Amber parameters later elsewhere. + nonbonded_force, = (force for force in system.getForces() if isinstance(force, openmm.NonbondedForce)) + for index in range(system.getNumParticles()): + charge, sigma, epsilon = nonbonded_force.getParticleParameters(index) + if charge and not epsilon: + nonbonded_force.setParticleParameters(index, 0.0, sigma, epsilon) + for index in range(nonbonded_force.getNumExceptions()): + index_1, index_2, charge, sigma, epsilon = nonbonded_force.getExceptionParameters(index) + if charge and not epsilon: + nonbonded_force.setExceptionParameters(index, index_1, index_2, 0.0, sigma, epsilon) + + # Generate an initial configuration by minimizing and integrating. + integrator = openmm.VariableLangevinIntegrator(LANGEVIN_TEMPERATURE, LANGEVIN_FRICTION, LANGEVIN_ERROR) + integrator.setRandomNumberSeed(RNG.integers(1 << 31)) + context = openmm.Context(system, integrator, openmm.Platform.getPlatformByName(OPENMM_PLATFORM)) + context.setPositions(positions * openmm.unit.angstrom) + print(" Generating initial coordinates...") + openmm.LocalEnergyMinimizer.minimize(context, MINIMIZE_TOLERANCE) + context.setVelocitiesToTemperature(LANGEVIN_TEMPERATURE, RNG.integers(1 << 31)) + integrator.step(LANGEVIN_STEPS) + coordinates_list = [context.getState(positions=True).getPositions(asNumpy=True)] + + # Generate sets of perturbed positions if desired. + while len(coordinates_list) < REPLICATE_COUNT: + print(" Generating perturbed coordinates...") + integrator.step(LANGEVIN_STEPS) + coordinates_list.append(context.getState(positions=True).getPositions(asNumpy=True)) + + # Write positions to a PDB. + with open(f"{output_prefix}.pdb", "w") as pdb_out: + openmm.app.PDBFile.writeHeader(pdb.topology, pdb_out) + for index, coordinates in enumerate(coordinates_list): + openmm.app.PDBFile.writeModel(pdb.topology, coordinates, pdb_out, index + 1) + openmm.app.PDBFile.writeFooter(pdb.topology, pdb_out) + + # Reload the PDB for testing. + test_pdb = openmm.app.PDBFile(f"{output_prefix}.pdb") + + # Process the other force fields. + for index, force_field in enumerate(force_field_list): + if not index: + continue + + leaprc_list, ffxml_list = force_field + + with tempfile.TemporaryDirectory() as temp_dir: + create_leap_input(temp_dir, leaprc_list, chains, leap_commands) + try: + run_leap(temp_dir) + except Exception as exception: + raise RuntimeError(force_field) from exception + + # Copy the LEaP input file for this test case. + with open(os.path.join(temp_dir, "test.leap"), "rb") as leap_in: + with open(f"{output_prefix}.{index}.leap", "wb") as leap_out: + leap_out.write(leap_in.read()) + + # Make sure we can load the prmtop generated by LEaP. + try: + prmtop = openmm.app.AmberPrmtopFile(os.path.join(temp_dir, "test.top")) + except Exception as exception: + raise RuntimeError(force_field) from exception + + # Make sure we can load the FFXML files for this test case. + try: + openmm.app.ForceField(*(os.path.join(FFXML_DIRECTORY, ffxml) for ffxml in ffxml_list)).createSystem(test_pdb.topology, **SYSTEM_OPTIONS) + except Exception as exception: + raise RuntimeError(force_field) from exception + + # Write a manifest of the force fields for this test case. + with open(f"{output_prefix}.json", "w") as json_file: + json.dump(force_field_list, json_file, indent=4) + +def create_leap_input(temp_dir, leaprc_list, chains, leap_commands): + """ + Creates a LEaP input file `test.leap` in a temporary directory. + """ + + with open(os.path.join(temp_dir, "test.leap"), "w") as leap_file: + for leaprc in leaprc_list: + print(f"source {leaprc}", file=leap_file) + for index, chain in enumerate(chains): + chain_string = " ".join(chain) + print(f"chain_{index + 1} = sequence {{ {chain_string} }}", file=leap_file) + for leap_command in leap_commands: + print(leap_command.replace("$chains", " ".join(f"chain_{index + 1}" for index in range(len(chains)))), file=leap_file) + # Work around a LEaP bug that sometimes skips CMAPs (dumping and + # reloading the structure we've built seems to normalize things). + print("saveOff test_case test.off", file=leap_file) + print("loadOff test.off", file=leap_file) + print("saveAmberParm test_case test.top test.crd", file=leap_file) + print("savePdb test_case test.pdb", file=leap_file) + print("quit", file=leap_file) + +def run_leap(temp_dir): + """ + Calls LEaP on a LEaP input file created by `create_leap_input()`. + """ + + print(" Running LEaP...") + result = subprocess.run(["tleap", "-f", "test.leap"], cwd=temp_dir, capture_output=True) + stdout = result.stdout.decode() + stderr = result.stderr.decode() + failed = result.returncode or "Exiting LEaP: Errors = 0" not in stdout + + if failed or DEBUG: + print("=" * 80, "LEaP output".center(80), "=" * 80, sep="\n") + print(stdout) + print("=" * 80) + if failed: + raise RuntimeError(f"LEaP exited with code {result.returncode}") + +def random_in_unit_ball(rng): + """ + Generates a random point in the closed unit ball. + """ + + # Generate by rejection sampling starting from an axis-aligned cube of side + # length 2 centered at the origin. + while True: + vector = rng.uniform(-1, 1, 3) + if vector @ vector <= 1: + return vector + +if __name__ == "__main__": + main() diff --git a/amber/test/make_test_files.py b/amber/test/make_test_files.py deleted file mode 100644 index 89d852f5..00000000 --- a/amber/test/make_test_files.py +++ /dev/null @@ -1,182 +0,0 @@ -COMBINED_FORCE_FIELDS = [ - (["oldff/leaprc.ff94"], ["ff94.xml"]), - (["oldff/leaprc.ff96"], ["ff96.xml"]), - (["oldff/leaprc.ff98"], ["ff98.xml"]), - (["oldff/leaprc.ff99"], ["ff99.xml"]), - (["oldff/leaprc.ff99SB"], ["ff99SB.xml"]), - (["oldff/leaprc.ff99SBildn"], ["ff99SBildn.xml"]), - (["oldff/leaprc.ff99SBnmr"], ["ff99SBnmr.xml"]), - (["oldff/leaprc.ff99bsc0"], ["ff99bsc0.xml"]), - (["oldff/leaprc.ff03"], ["ff03.xml"]), - (["oldff/leaprc.ff10"], ["ff10.xml"]), - (["oldff/leaprc.ff14SB.redq"], ["ff14SB.redq.xml"]), - (["oldff/leaprc.ff14SB"], ["ff14SB.xml"]), - (["oldff/leaprc.ff14ipq"], ["ff14ipq.xml"]), - (["leaprc.ffAM1"], ["ffAM1.xml"]), - (["leaprc.ffPM3"], ["ffPM3.xml"]), -] - -DNA_FORCE_FIELDS = [ - (["oldff/leaprc.DNA.bsc0"], ["DNA.bsc0.xml"]), - (["leaprc.DNA.bsc1"], ["DNA.bsc1.xml"]), - (["leaprc.DNA.OL15"], ["DNA.OL15.xml"]), - (["leaprc.DNA.OL21"], ["DNA.OL21.xml"]), - (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]), -] - -DNA_NAMES = ["DA", "DC", "DG", "DT"] - -RNA_FORCE_FIELDS = [ - (["leaprc.RNA.OL3"], ["RNA.OL3.xml"]), - (["leaprc.RNA.YIL"], ["RNA.YIL.xml"]), - (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]), -] - -RNA_NAMES = ["A", "C", "G", "U"] - -RNA_NEW_NAMES_FORCE_FIELDS = [ - "oldff/leaprc.ff10", - "oldff/leaprc.ff14SB.redq", - "oldff/leaprc.ff14SB", - "oldff/leaprc.ff14ipq", - "leaprc.RNA.OL3", - "leaprc.RNA.YIL", - "leaprc.RNA.ROC", -] - -PROTEIN_FORCE_FIELDS = [ - (["leaprc.protein.ff03.r1"], ["protein.ff03.r1.xml"]), - (["leaprc.protein.ff03ua"], ["protein.ff03ua.xml"]), - (["leaprc.protein.ff14SB"], ["protein.ff14SB.xml"]), - (["leaprc.protein.ff14SBonlysc"], ["protein.ff14SBonlysc.xml"]), - (["leaprc.protein.fb15"], ["protein.fb15.xml"]), - (["leaprc.protein.ff15ipq"], ["protein.ff15ipq.xml"]), - (["leaprc.protein.ff15ipq-vac"], ["protein.ff15ipq-vac.xml"]), - (["leaprc.protein.ff19SB"], ["protein.ff19SB.xml"]), - (["leaprc.protein.ff19ipq"], ["protein.ff19ipq.xml"]), -] - -PROTEIN_NAMES = [ - "ALA", - "ARG", - "ASN", - "ASP", - "CYS", - "GLN", - "GLU", - "GLY", - "HID", - "HIE", - "HIP", - "ILE", - "LEU", - "LYS", - "MET", - "PHE", - "PRO", - "SER", - "THR", - "TRP", - "TYR", - "VAL", -] - -PHOSPHORYLATED_FORCE_FIELDS = [ - (["oldff/leaprc.ff99SB", "leaprc.phosaa10"], ["ff99SB.xml", "phosaa10.xml"], []), - (["leaprc.protein.fb15", "leaprc.phosfb18"], ["protein.fb15.xml", "phosfb18.xml"], []), - (["oldff/leaprc.ff14SB", "leaprc.phosaa14SB"], ["ff14SB.xml", "phosaa14SB.xml"], ["H1D", "H1E", "H2D", "H2E"]), - (["leaprc.protein.ff19SB", "leaprc.phosaa19SB"], ["protein.ff19SB.xml", "phosaa19SB.xml"], ["H1D", "H1E", "H2D", "H2E"]), - (["oldff/leaprc.ff10"], ["ff10.xml"], ["H2D"]), -] - -PHOSPHORYLATED_NAMES = [ - "PTR", - "S1P", - "SEP", - "T1P", - "TPO", - "Y1P", -] - -def main(): - make_nucleic_test() - make_protein_test() - - # Issues with lipids: - # SA missing in place of PA (sphingosine has same topology as palmitoyl? Or maybe not. Or lipid17 doesn't have this.) - # PGR and PGS are different, but we only end up including one of them - # SPM - - # TODO: - # proteins: linked cysteines - # glycans (note OME) - # HYP, NLN, OLP, OLS, and OLT with glycan linkage - # the zoo of water and ions - # lipids: modular - # lipids: composite (requires understanding CHARMMLIPID2AMBER) - - # TODO: phosphorylated - # TODO: water and ions - -def make_nucleic_test(): - with open("nucleic.toml", "w") as file: - for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + DNA_FORCE_FIELDS: - write_test(file, f"{ffxmls[0]} DNA tetramers", [[f"{name}5", name, name, f"{name}3"] for name in DNA_NAMES], leaprcs, ffxmls) - write_test(file, f"{ffxmls[0]} DNA monomers", [[f"{name}N"] for name in DNA_NAMES], leaprcs, ffxmls) - for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + RNA_FORCE_FIELDS: - new_rna = leaprcs[0] in RNA_NEW_NAMES_FORCE_FIELDS - rna_prefix = "" if new_rna else "R" - write_test(file, f"{ffxmls[0]} RNA tetramers", [[f"{rna_prefix}{name}5", f"{rna_prefix}{name}", f"{rna_prefix}{name}", f"{rna_prefix}{name}3"] for name in RNA_NAMES], leaprcs, ffxmls) - write_test(file, f"{ffxmls[0]} RNA nucleosides", [[f"{rna_prefix}{name}N"] for name in RNA_NAMES], leaprcs, ffxmls) - if new_rna: - # "Old" RNA force fields don't have the OHE to make nucleotides. - write_test(file, f"{ffxmls[0]} RNA nucleotides", [["OHE", f"{rna_prefix}{name}3"] for name in RNA_NAMES], leaprcs, ffxmls) - -def make_protein_test(): - with open("protein.toml", "w") as file: - for leaprcs, ffxmls in COMBINED_FORCE_FIELDS + PROTEIN_FORCE_FIELDS: - # Standard residues. - protein_names = PROTEIN_NAMES - if ffxmls[0] in ["protein.ff15ipq.xml", "protein.ff15ipq-vac.xml", "protein.ff19ipq.xml"]: - # >=15 ipq force fields support norleucine. - protein_names = protein_names + ["NLE"] - for index in range(0, len(protein_names), 4): - write_test(file, f"{ffxmls[0]} tetramers {index + 1}-{min(index + 4, len(protein_names))}", [[f"N{name}", name, name, f"C{name}"] for name in protein_names[index:index + 4]], leaprcs, ffxmls) - - # Capping groups. - chains = [["ACE", "CALA"], ["NALA", "NME"]] - if ffxmls[0] != "protein.ff03ua.xml": - chains.append(["NALA", "NHE"]) - write_test(file, f"{ffxmls[0]} caps", chains, leaprcs, ffxmls) - - # Other protonation states. - if ffxmls[0] != "protein.ff03ua.xml": - chains = [] - for name in ["ASH", "CYM", "GLH", "LYN"]: - # CYM is missing from ff14ipq, terminal versions are only - # supported by >=15 ipq force fields, and NLYN isnt' - # supported by any Amber force field. - if name == "CYM" and ffxmls[0] == "ff14ipq.xml": - continue - use_c = ffxmls[0] in ["protein.ff15ipq.xml", "protein.ff15ipq-vac.xml", "protein.ff19ipq.xml"] - use_n = use_c and name != "LYN" - chain = [] - chain.append(f"N{name}" if use_n else "NGLY") - chain.append(name) - chain.append(f"C{name}" if use_c else "CGLY") - chains.append(chain) - write_test(file, f"{ffxmls[0]} protonation", chains, leaprcs, ffxmls) - - for leaprcs, ffxmls, extra_names in PHOSPHORYLATED_FORCE_FIELDS: - write_test(file, f"{ffxmls[0]} phosphorylated", [["NGLY", name, "CGLY"] for name in PHOSPHORYLATED_NAMES + extra_names], leaprcs, ffxmls) - -def write_test(file, name, chains, leaprcs, ffxmls): - print("[[test]]", file=file) - print(f"name = {name!r}", file=file) - print(f"chains = {chains!r}", file=file) - print(f"leaprcs = {leaprcs!r}", file=file) - print(f"ffxmls = {ffxmls!r}", file=file) - print(file=file) - -if __name__ == "__main__": - main() diff --git a/amber/test/scan_leaprc.py b/amber/test/scan_leaprc.py new file mode 100755 index 00000000..5e8d51de --- /dev/null +++ b/amber/test/scan_leaprc.py @@ -0,0 +1,174 @@ +#!/usr/bin/env python + +""" +A helper script that finds all residues present in all Amber force fields in a +given AmberTools installation. Useful for analyzing what residues need to be +tested with what sets of force fields, and what test cases to prepare. Manual +interpretation of the output in order to prepare appropriate test cases is +necessary, so this script is provided as a standalone tool rather than +integrated into an automatic test case generator, but it may still be useful for +extending the test suite to new Amber force fields. +""" + +import argparse +import functools +import glob +import json +import os +import sys +import warnings + +def main(): + parser = argparse.ArgumentParser(description="Searches for residues in Amber force fields in an AmberTools installation (set $AMBERHOME or make it your current working directory)") + group = parser.add_mutually_exclusive_group(required=True) + group.add_argument("--list-leaprc-files", action="store_true", help="Lists all leaprc files to standard output") + group.add_argument("--categorize-residues", action="store_true", help="Reads a list of leaprc files from standard input and categorizes residues as to their membership in these files to standard output") + arguments = parser.parse_args() + + if arguments.list_leaprc_files: + for leaprc_file in find_all_leaprc_files(): + print(leaprc_file) + elif arguments.categorize_residues: + print(json.dumps(categorize_residues(line for line in map(str.strip, sys.stdin) if line), indent=4)) + +def categorize_residues(leaprc_files): + """ + Categorizes residues based on which LEaP input files they appear in. + """ + + # Construct a unique ordered list of LEaP input files provided. + leaprc_files_ordered = {} + for leaprc_file in leaprc_files: + leaprc_files_ordered[leaprc_file] = len(leaprc_files_ordered) + + # Construct a unique ordered list of residues with the LEaP input files in + # which they can be found. + residues = {} + for leaprc_file in leaprc_files_ordered: + for residue in scan_leaprc_file(leaprc_file): + residues.setdefault(residue, (len(residues), set()))[1].add(leaprc_file) + + # Make categories of residues based on the force fields supporting them. + categories = {} + for residue, (_, residue_leaprc_files) in residues.items(): + categories.setdefault(frozenset(residue_leaprc_files), set()).add(residue) + + # Sort and return results. + return sorted((sorted(category, key=leaprc_files_ordered.get), sorted(category_residues, key=lambda residue: residues[residue][0])) for category, category_residues in categories.items()) + +@functools.cache +def get_leap_root(): + """ + Returns the root directory where LEaP stores data by reading the `AMBERHOME` + environment variable. If not set, uses the current working directory. + """ + + return os.path.realpath(os.path.join(os.environ.get("AMBERHOME", "."), "dat", "leap")) + +def find_all_leaprc_files(): + """ + Returns all of the LEaP input files installed with AmberTools. + """ + + return sorted(glob.glob("**/leaprc.*", root_dir=os.path.join(get_leap_root(), "cmd"), recursive=True)) + +def find_leap_file(resource, start): + """ + Finds an Amber library or Prep file by name `resource` starting in the + directory `start` under the LEaP root directory, and descending into + subdirectories if the file cannot be found. + """ + + start_path = os.path.join(get_leap_root(), start) + try_path = os.path.join(start_path, resource) + if os.path.exists(try_path): + return os.path.realpath(try_path) + + for child_path in sorted(os.listdir(start_path)): + if os.path.isdir(os.path.join(start_path, child_path)): + try: + return find_leap_file(resource, os.path.join(start, child_path)) + except FileNotFoundError: + continue + + raise FileNotFoundError(resource) + +def scan_leaprc_file(leaprc_path): + """ + Returns all of the names of the entries from an Amber LEaP input file. + """ + + results = [] + results_set = set() + + with open(os.path.join(get_leap_root(), "cmd", leaprc_path), "r") as leaprc_file: + for line in leaprc_file: + fields = line.strip().split("#", maxsplit=1)[0].strip().split(maxsplit=1) + if not fields: + continue + + command = fields[0].lower() + try: + if command == "loadoff": + generator = scan_off_file(find_leap_file(fields[1], "lib")) + elif command == "loadamberprep": + generator = scan_prep_file(find_leap_file(fields[1], "prep")) + else: + continue + except FileNotFoundError as error: + warnings.warn(f"LEaP file {leaprc_path!r} references missing file {fields[1]}") + continue + + for result in generator: + if result in results_set: + warnings.warn(f"LEaP file {leaprc_path!r} includes multiple entries for {result!r}") + else: + results.append(result) + results_set.add(result) + + return results + +def scan_off_file(off_path): + """ + Returns all of the names of the entries in an Amber library file. + """ + + with open(off_path, "r") as off_file: + looking_for_index = True + for line in off_file: + if looking_for_index: + if line.strip().lower().startswith("!!index"): + looking_for_index = False + else: + line = line.strip() + if line.startswith("!"): + break + if not (line.startswith("\"") and line.endswith("\"")): + raise ValueError(line) + yield line[1:-1] + +def scan_prep_file(prep_path): + """ + Returns all of the names of the entries in an Amber Prep file. + """ + + with open(prep_path, "r") as prep_file: + lines = iter(prep_file) + next(lines) + next(lines) + + while True: + fields = next(lines).strip().split() + if fields and fields[0].lower() == "stop": + break + next(lines) + yield next(lines).strip().split()[0] + while True: + fields = next(lines).strip().split() + if not fields: + continue + if fields[0].lower() == "done": + break + +if __name__ == "__main__": + main() diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py old mode 100644 new mode 100755 index 72464d5f..ffca9b69 --- a/amber/test/test_amber.py +++ b/amber/test/test_amber.py @@ -1,6 +1,14 @@ +#!/usr/bin/env python + +""" +Runs Amber tests generated by `generate_cases.py`. Will invoke LEaP and sander. +""" + import argparse import enum +import generate_cases import itertools +import json import numpy import openmm.app import os @@ -8,7 +16,6 @@ import subprocess import sys import tempfile -import tomllib # The AMBER value can be found in unitio.c of the LEaP source code. # The OpenMM value is from SimTKOpenMMRealType.h. @@ -16,16 +23,12 @@ OPENMM_VACUUM_PERMITTIVITY = 8.8541878128e-12 * openmm.unit.farad / openmm.unit.meter AMBER_ELECTROSTATIC_SCALE = AMBER_VACUUM_PERMITTIVITY / OPENMM_VACUUM_PERMITTIVITY -DEFAULT_ABSOLUTE_TOLERANCE = 1e-4 # kcal/mol -DEFAULT_RELATIVE_TOLERANCE = 1e-4 -DEFAULT_PERTURB_DISTANCE = 0.1 # Ã… +DEFAULT_ABSOLUTE_TOLERANCE = 2e-4 # kcal/mol +DEFAULT_RELATIVE_TOLERANCE = 2e-4 DEFAULT_OPENMM_PLATFORM = "Reference" -DEFAULT_FFXML_DIRECTORY = "../../openmmforcefields/ffxml/amber" -PADDING_DISTANCE = 5.0 # Ã… MINIMUM_CUTOFF = 10.0 # Ã… -HARMONIC_STRENGTH = 10.0 -SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False) +SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False, nonbondedMethod=openmm.app.NoCutoff) ENERGY_PRINT_UNIT = openmm.unit.kilocalorie_per_mole DO_COLOR = sys.stdout.isatty() @@ -62,7 +65,7 @@ def main(): parser.add_argument( "test_path", nargs="*", - help="Test specifications (in a TOML file) to run", + help="Test directories containing test specifications (test.json) to run", ) # Flags to compute energies using particular methods. @@ -98,34 +101,11 @@ def main(): help=f"Relative tolerance for matching energies (default {DEFAULT_RELATIVE_TOLERANCE})", ) - # Flags to control adding replicates involving random coordinate - # perturbation. - parser.add_argument( - "--perturb-replicates", - type=int, - default=0, - metavar="count", - help="Repeat tests with positions perturbed from minimum energy this many times", - ) - parser.add_argument( - "--perturb-distance", - type=float, - default=DEFAULT_PERTURB_DISTANCE, - metavar="Ã…", - help=f"Perturb positions by up to this distance (default {DEFAULT_PERTURB_DISTANCE} Ã…)", - ) - parser.add_argument( - "--perturb-seed", - type=int, - metavar="seed", - help="Random seed for initializing configurations and repeating tests with perturbed positions", - ) - # Miscellaneous options. parser.add_argument( "--debug-exceptions", action="store_true", - help="Treat exceptions as fatal errors rather than marking tests as failures", + help="Treat exceptions as fatal errors and display tracebacks rather than marking tests as failures", ) parser.add_argument( "--dump", @@ -142,9 +122,9 @@ def main(): # Specify directories where parameter files can be found. parser.add_argument( "--ffxml-directory", - default=DEFAULT_FFXML_DIRECTORY, + default=generate_cases.FFXML_DIRECTORY, metavar="path", - help=f"Path to OpenMM force field files (default {DEFAULT_FFXML_DIRECTORY})", + help=f"Path to OpenMM force field files (default {generate_cases.FFXML_DIRECTORY})", ) run(parser.parse_args()) @@ -166,9 +146,6 @@ def run(args): args.openmm_ffxml, args.absolute_tolerance * openmm.unit.kilocalorie_per_mole, args.relative_tolerance, - args.perturb_replicates, - args.perturb_distance, - numpy.random.default_rng(seed=args.perturb_seed), args.dump, args.openmm_platform, args.ffxml_directory, @@ -176,24 +153,27 @@ def run(args): test_results = [] for test_path in args.test_path: - print(f"Reading tests from test file {test_path!r}...") + print(f"Reading data from test directory {test_path!r}...") print() - with open(test_path, "rb") as test_spec_file: - test_specs = tomllib.load(test_spec_file) - for test_spec in test_specs.get("test", []): - test_name = test_spec.get("name", "") - test_label = f"{test_path}:{test_name}" - if args.debug_exceptions: - term_failure_count = runner.run_test(test_spec) - test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) + pdb_file = openmm.app.PDBFile(os.path.join(test_path, "test.pdb")) + with open(os.path.join(test_path, "test.json"), "rb") as test_file: + _, ffxml_lists = zip(*json.load(test_file)) + + for force_field_index, ffxml_list in enumerate(ffxml_lists): + ffxml_label = ":".join(ffxml.removesuffix(".xml") for ffxml in ffxml_list) + test_label = f"{test_path}:{ffxml_label}" + leap_path = os.path.join(test_path, f"test.{force_field_index}.leap") + if args.debug_exceptions: + term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list) + test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) + else: + try: + term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list) + except Exception as error: + test_results.append((test_label, False, f"{type(error).__name__}: {error}")) else: - try: - term_failure_count = runner.run_test(test_spec) - except Exception as error: - test_results.append((test_label, False, f"{type(error).__name__}: {error}")) - else: - test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) + test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) if not test_results: print("No tests run (use --help for information on how to specify tests)") @@ -230,12 +210,6 @@ class TestRunner: Absolute tolerance for matching energies. relative_tolerance : float Relative tolerance for matching energies. - perturb_replicates : int - Number of sets of perturbed coordinates to test. - perturb_distance : float - Maximum distance by which to perturb coordinates. - perturb_rng: numpy.random.Generator - The random number generator used to perturb coordinates. do_dump : bool Whether or not to dump input files for debugging. openmm_platform : str @@ -251,9 +225,6 @@ def __init__( do_openmm_ffxml, absolute_tolerance, relative_tolerance, - perturb_replicates, - perturb_distance, - perturb_rng, do_dump, openmm_platform, ffxml_directory, @@ -263,21 +234,24 @@ def __init__( self.do_openmm_ffxml = do_openmm_ffxml self.absolute_tolerance = absolute_tolerance self.relative_tolerance = relative_tolerance - self.perturb_replicates = perturb_replicates - self.perturb_distance = perturb_distance - self.perturb_rng = perturb_rng self.do_dump = do_dump self.openmm_platform = openmm_platform self.ffxml_directory = ffxml_directory - def run_test(self, test_spec): + def run_test(self, test_label, leap_path, pdb_file, ffxml_list): """ Runs the specified test with the stored options. Parameters ---------- - test_spec : dict - A test case specification. + test_label : str + Label for the test. + leap_path : str + LEaP input file path. + pdb_file: openmm.app.PDBFile + PDB file containing coordinates and topology. + ffxml_list : list[str] + List of OpenMM force fields for the test. Returns ------- @@ -285,105 +259,21 @@ def run_test(self, test_spec): The number of failed checks. """ - test_name = test_spec.get("name", "") - chains = test_spec.get("chains", []) - leaprcs = test_spec.get("leaprcs", []) - ffxmls = test_spec.get("ffxmls", []) - - dump_prefix = "".join(character if character.isascii() and character.isalnum() else "_" for character in test_name) - force_field = openmm.app.ForceField(*(os.path.join(self.ffxml_directory, ffxml) for ffxml in ffxmls)) + dump_prefix = "".join(character if character.isascii() and character.isalnum() else "_" for character in test_label) with tempfile.TemporaryDirectory() as temp_dir: - # Generate initial coordinates with LEaP. - with open(os.path.join(temp_dir, "test.leap"), "w") as leap_file: - for leaprc in leaprcs: - print(f"source {leaprc}", file=leap_file) - for chain_index, chain in enumerate(chains): - sequence = " ".join(chain) - print(f"test_chain_{chain_index} = sequence {{ {sequence} }}", file=leap_file) - sequence = " ".join(f"test_chain_{chain_index}" for chain_index in range(len(chains))) - print(f"test_chains = sequence {{ {sequence} }}", file=leap_file) - print("saveAmberParm test_chains test.top test.crd", file=leap_file) - print("savePdb test_chains test.pdb", file=leap_file) - print("quit", file=leap_file) - result = subprocess.run(["tleap", "-f", "test.leap"], cwd=temp_dir, capture_output=True) - - if self.do_dump: - with open(f"{dump_prefix}_leap.log", "wb") as dump_file: - dump_file.write(result.stdout) - dump_file.write(result.stderr) - - if result.returncode: - print(result.stdout.decode()) - print(result.stderr.decode()) - raise RuntimeError(f"tleap exited with code {result.returncode}") - - # Load PDB output. - pdb = openmm.app.PDBFile(os.path.join(temp_dir, "test.pdb")) - positions = numpy.array([position.value_in_unit(openmm.unit.angstrom) for position in pdb.positions]) - - # We may have to patch up the PDB topology based on the prmtop if - # non-standard residues were involved. - prmtop = openmm.app.AmberPrmtopFile(os.path.join(temp_dir, "test.top")) - pdb_atoms = list(pdb.topology.atoms()) - pdb_bonds = set() - for bond in pdb.topology.bonds(): - index_1 = bond.atom1.index - index_2 = bond.atom2.index - pdb_bonds.add((min(index_1, index_2), max(index_1, index_2))) - prmtop_bonds = set() - for bond in prmtop.topology.bonds(): - index_1 = bond.atom1.index - index_2 = bond.atom2.index - prmtop_bonds.add((min(index_1, index_2), max(index_1, index_2))) - if pdb_bonds - prmtop_bonds: - raise ValueError("PDB topology has bonds not present in prmtop topology") - for index_1, index_2 in sorted(prmtop_bonds - pdb_bonds): - pdb.topology.addBond(pdb_atoms[index_1], pdb_atoms[index_2]) - - # Space out chains from each other to prevent overlapping atoms. - x_ranges = [] - for chain in pdb.topology.chains(): - x_positions = [positions[atom.index][0] for atom in chain.atoms()] - x_ranges.append((min(x_positions), max(x_positions))) - x_offsets = [] - for chain_index in range(len(x_ranges)): - if chain_index: - x_offsets.append(PADDING_DISTANCE + x_offsets[chain_index - 1] + x_ranges[chain_index - 1][1] - x_ranges[chain_index][0]) - else: - x_offsets.append(0.0) - for chain, x_offset in zip(pdb.topology.chains(), x_offsets): - for atom in chain.atoms(): - positions[atom.index, 0] += x_offset - - # Add some random perturbations to the positions. - for index in range(positions.shape[0]): - positions[index] += self.perturb_distance * random_in_unit_ball(self.perturb_rng) - - # Create an OpenMM system to generate an initial configuration by - # minimizing the energy subject to a harmonic force that pulls - # particles together. - system = force_field.createSystem(pdb.topology, **SYSTEM_OPTIONS) - force = openmm.CustomExternalForce(f"{HARMONIC_STRENGTH}*(x*x+y*y+z*z)") - for particle_index in range(system.getNumParticles()): - force.addParticle(particle_index) - system.addForce(force) - context = self._make_context_from_system(system) - context.setPositions(positions * openmm.unit.angstrom) - openmm.LocalEnergyMinimizer.minimize(context) - coordinates_list = [context.getState(positions=True).getPositions(asNumpy=True)] - - # Generate sets of perturbed positions if desired. - for _ in range(self.perturb_replicates): - perturbed_positions = numpy.array(coordinates_list[0].value_in_unit(openmm.unit.angstrom)) - for particle_index in range(perturbed_positions.shape[0]): - perturbed_positions[particle_index] += self.perturb_distance * random_in_unit_ball(self.perturb_rng) - context.setPositions(perturbed_positions * openmm.unit.angstrom) - context.applyConstraints(context.getIntegrator().getConstraintTolerance()) - coordinates_list.append(context.getState(positions=True).getPositions(asNumpy=True)) + # Generate the prmtop using LEaP. + with open(leap_path, "rb") as leap_in: + with open(os.path.join(temp_dir, "test.leap"), "wb") as leap_out: + leap_out.write(leap_in.read()) + generate_cases.run_leap(temp_dir) + prmtop_path = os.path.join(temp_dir, "test.top") + + # Get test positions. + coordinates_list = [pdb_file.getPositions(asNumpy=True, frame=frame_index) for frame_index in range(pdb_file.getNumFrames())] # Run tests and get results. - print(f"Test {test_name!r}:") + print(f"Test {test_label!r}:") results_sets = {} if self.do_sander: print(" (Running sander)") @@ -393,7 +283,7 @@ def run_test(self, test_spec): results_sets["openmm_amber"] = self.get_openmm_amber_energies(temp_dir, coordinates_list, f"{dump_prefix}_openmm_amber" if self.do_dump else None) if self.do_openmm_ffxml: print(" (Running OpenMM creating system from FFXML)") - results_sets["openmm_ffxml"] = self.get_openmm_ffxml_energies(temp_dir, coordinates_list, f"{dump_prefix}_openmm_ffxml" if self.do_dump else None, force_field, pdb.topology) + results_sets["openmm_ffxml"] = self.get_openmm_ffxml_energies(ffxml_list, pdb_file.topology, coordinates_list, f"{dump_prefix}_openmm_ffxml" if self.do_dump else None) print() if len(results_sets) < 2: @@ -447,11 +337,11 @@ def get_sander_energies(self, temp_dir, coordinates_list, dump_prefix): coordinates_angstrom = coordinates.value_in_unit(openmm.unit.angstrom) cutoff = max(cutoff, 0.01 + 1.01 * numpy.linalg.norm(numpy.amax(coordinates_angstrom, axis=0) - numpy.amin(coordinates_angstrom, axis=0))) print(f"\n&cntrl\nioutfm=0,ntb=0,cut={cutoff}\n/", file=sander_file) - + if dump_prefix is not None: shutil.copyfile(os.path.join(temp_dir, "test.nml"), f"{dump_prefix}.nml") shutil.copyfile(os.path.join(temp_dir, "test.top"), f"{dump_prefix}.top") - + results = [] for coordinates in coordinates_list: # Write coordinates and call sander. @@ -461,7 +351,7 @@ def get_sander_energies(self, temp_dir, coordinates_list, dump_prefix): for line_index in range((coordinates_flat.size + 5) // 6): print("".join(f"{value:12.7f}" for value in coordinates_flat[6 * line_index:6 * (line_index + 1)]), file=inpcrd_file) sander_result = subprocess.run(["sander", "-O", "-i", "test.nml", "-o", "test.log", "-p", "test.top", "-c", "test.crd", "-inf", "test.ene"], cwd=temp_dir, capture_output=True) - + if sander_result.returncode: try: with open(os.path.join(temp_dir, "test.log"), "r") as log_file: @@ -492,11 +382,11 @@ def get_sander_energies(self, temp_dir, coordinates_list, dump_prefix): # Do correction for Amber's value of the electric constant. electrostatic_energy = sum(energy_data.get(label, 0.0) for label in AMBER_ELECTROSTATIC_GROUPS) * openmm.unit.kilocalorie_per_mole electrostatic_shift = electrostatic_energy * (AMBER_ELECTROSTATIC_SCALE - 1.0) - result[ForceGroup.NONBONDED]+= electrostatic_shift + result[ForceGroup.NONBONDED] += electrostatic_shift result[None] += electrostatic_shift results.append(result) - + return results def get_openmm_amber_energies(self, temp_dir, coordinates_list, dump_prefix): @@ -526,25 +416,23 @@ def get_openmm_amber_energies(self, temp_dir, coordinates_list, dump_prefix): shutil.copyfile(prmtop_path, f"{dump_prefix}.top") prmtop = openmm.app.AmberPrmtopFile(prmtop_path) return self._evaluate_openmm(prmtop.createSystem(**SYSTEM_OPTIONS), coordinates_list, dump_prefix, prmtop.topology) - - def get_openmm_ffxml_energies(self, temp_dir, coordinates_list, dump_prefix, force_field, topology): + + def get_openmm_ffxml_energies(self, ffxml_list, topology, coordinates_list, dump_prefix): """ Computes energies with OpenMM using OpenMM AmberPrmtopFile. Parameters ---------- - temp_dir : str - Path to a temporary directory containing test files. + ffxml_list : list[str] + List of FFXML files for the OpenMM force field. + topology : openmm.app.Topology + Topology for creating an OpenMM system from the force field. coordinates_list : list A list of arrays of positions. Energies will be evaluated for each set of coordinates. dump_prefix : str or None Prefix for names of input files to dump for debugging, or None to skip dumping. - force_field : openmm.app.ForceField - The force field to use to create a system. - topology : openmm.app.Topology - The topology to use to create a system. Returns ------- @@ -553,7 +441,8 @@ def get_openmm_ffxml_energies(self, temp_dir, coordinates_list, dump_prefix, for each ForceGroup (or None for the total potential energy). """ - return self._evaluate_openmm(force_field.createSystem(topology, **SYSTEM_OPTIONS), coordinates_list, dump_prefix, topology) + system = openmm.app.ForceField(*(os.path.join(self.ffxml_directory, ffxml) for ffxml in ffxml_list)).createSystem(topology, **SYSTEM_OPTIONS) + return self._evaluate_openmm(system, coordinates_list, dump_prefix, topology) def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): """ @@ -677,7 +566,7 @@ def _format_energy_difference_data(self, label, difference_data): print(f"{' ' * 66}{color_message(formatted_line) if failure else formatted_line}") return any_failures - + def _make_context_from_system(self, system): """ Creates an OpenMM Context from a System. @@ -686,7 +575,7 @@ def _make_context_from_system(self, system): ---------- system : openmm.System The System from which to create a Context. - + Returns ------- openmm.Context @@ -702,29 +591,6 @@ def _make_context_from_system(self, system): else: return openmm.Context(system, integrator, openmm.Platform.getPlatformByName(self.openmm_platform)) -def random_in_unit_ball(generator): - """ - Generates a random point in the closed unit ball. - - Parameters - ---------- - generator : numpy.random.Generator - Generator used to produce random values. - - Returns - ------- - numpy.ndarray - 3-vector of floating-point numbers uniformly randomly drawn from the - closed unit ball. - """ - - # Generate by rejection sampling starting from an axis-aligned cube of side - # length 2 centered at the origin. - while True: - vector = generator.uniform(-1, 1, 3) - if vector @ vector <= 1: - return vector - def color_message(message, ansi="1;38;5;216"): """ Generates ANSI escape sequences to highlight a message with color or other diff --git a/openmmforcefields/ffxml/amber/lipid21.xml b/openmmforcefields/ffxml/amber/lipid21.xml new file mode 100644 index 00000000..fb2712df --- /dev/null +++ b/openmmforcefields/ffxml/amber/lipid21.xml @@ -0,0 +1,1590 @@ + + + 2025-07-15 + leaprc.lipid21 + Dickson, C.J.; Walker, R.C.; Gould, I.R. Lipid21: Complex Lipid Membrane Simulations with AMBER. J. Chem. Theory Comput., 2022, 18, 1726-1736. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/openmmforcefields/ffxml/amber/lipid21_merged.xml b/openmmforcefields/ffxml/amber/lipid21_merged.xml new file mode 100644 index 00000000..eaaa7682 --- /dev/null +++ b/openmmforcefields/ffxml/amber/lipid21_merged.xml @@ -0,0 +1,10312 @@ + + + 2025-07-15 + leaprc.lipid21 + Dickson, C.J.; Walker, R.C.; Gould, I.R. Lipid21: Complex Lipid Membrane Simulations with AMBER. J. Chem. Theory Comput., 2022, 18, 1726-1736. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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insertions(+), 4 deletions(-) create mode 100644 .github/workflows/test_amber.yaml diff --git a/.github/workflows/test_amber.yaml b/.github/workflows/test_amber.yaml new file mode 100644 index 00000000..c0a44038 --- /dev/null +++ b/.github/workflows/test_amber.yaml @@ -0,0 +1,54 @@ +name: Amber conversion validation + +on: + push: + branches: + - "main" + pull_request: + branches: + - "main" + +defaults: + run: + shell: bash -l {0} + +concurrency: + group: "${{ github.workflow }}-${{ github.ref }}" + cancel-in-progress: true + +jobs: + test: + name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest] + python-version: ["3.12"] + openmm-version: ["8.3.1"] + + steps: + - uses: actions/checkout@v4 + + - name: Setup Conda Environment + uses: mamba-org/setup-micromamba@v2 + with: + environment-file: devtools/conda-envs/test_env.yaml + create-args: >- + python=${{ matrix.python-version }} + openmm=${{ matrix.openmm-version }} + + - name: Log into GitHub container registry + uses: docker/login-action@v3 + with: + registry: ghcr.io + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + + # NOTE: Currently, testing the conversion itself is not done as the + # conversion requires multiple modifications to the internals of a + # particular version of ParmEd. But the output FFXML files do get tested: + - name: Test Amber conversion + run: | + ./test_amber.py cases/* --sander --openmm-amber --openmm-ffxml + working-directory: ./amber/test/ diff --git a/.github/workflows/test_charmm.yaml b/.github/workflows/test_charmm.yaml index d8373224..0907f24d 100644 --- a/.github/workflows/test_charmm.yaml +++ b/.github/workflows/test_charmm.yaml @@ -25,7 +25,7 @@ jobs: matrix: os: [ubuntu-latest] python-version: ["3.12"] - openmm-version: ["8.2.0dev1"] + openmm-version: ["8.3.1"] steps: - uses: actions/checkout@v4 diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py index ffca9b69..e8c41e0c 100755 --- a/amber/test/test_amber.py +++ b/amber/test/test_amber.py @@ -131,8 +131,7 @@ def main(): def run(args): """ - Runs the specified tests with the specified options and exits. The return - code will be the number of failed tests. + Runs the specified tests with the specified options and exits. Parameters ---------- @@ -191,7 +190,7 @@ def run(args): formatted_line = f"{'Succeeded' if success_flag else 'Failed':9} {test_message}" print(f" {test_name:{test_name_width}} {formatted_line if success_flag else color_message(formatted_line)}") - sys.exit(failure_count) + sys.exit(int(bool(failure_count))) class TestRunner: """ From 3bd6e3cb4b09425815c5d789b914c74aec094c8b Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Wed, 3 Sep 2025 14:59:56 -0700 Subject: [PATCH 06/11] Add more tests, remove unused GAFF FFXMLs --- amber/convert.sh | 2 +- amber/gaff.yaml | 131 - amber/postprocess_amber.py | 30 + amber/test/README.md | 34 +- amber/test/cases/ions.01/test.0.leap | 18 + amber/test/cases/ions.01/test.1.leap | 18 + amber/test/cases/ions.01/test.10.leap | 19 + amber/test/cases/ions.01/test.11.leap | 18 + amber/test/cases/ions.01/test.12.leap | 19 + amber/test/cases/ions.01/test.13.leap | 19 + amber/test/cases/ions.01/test.14.leap | 20 + amber/test/cases/ions.01/test.15.leap | 20 + 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amber/test/cases/lipid.01/test.pdb | 1482 +- amber/test/cases/lipid.02/test.json | 30 +- amber/test/cases/lipid.02/test.pdb | 2392 +-- amber/test/cases/lipid.03/test.json | 30 +- amber/test/cases/lipid.03/test.pdb | 2372 +-- amber/test/cases/lipid.04/test.json | 30 +- amber/test/cases/lipid.04/test.pdb | 2502 +-- amber/test/cases/lipid.05/test.json | 20 +- amber/test/cases/lipid.05/test.pdb | 2642 ++-- amber/test/cases/lipid.06/test.json | 20 +- amber/test/cases/lipid.06/test.pdb | 2342 +-- amber/test/cases/nucleic.01/test.json | 246 +- amber/test/cases/nucleic.01/test.pdb | 7542 ++++----- amber/test/cases/nucleic.02/test.json | 92 +- amber/test/cases/nucleic.02/test.pdb | 6392 ++++---- amber/test/cases/nucleic.03/test.json | 92 +- amber/test/cases/nucleic.03/test.pdb | 2642 ++-- amber/test/cases/nucleic.04/test.0.leap | 16 + amber/test/cases/nucleic.04/test.1.leap | 16 + .../{nucleic.03 => nucleic.04}/test.10.leap | 0 amber/test/cases/nucleic.04/test.2.leap | 16 + amber/test/cases/nucleic.04/test.3.leap | 16 + amber/test/cases/nucleic.04/test.4.leap | 16 + amber/test/cases/nucleic.04/test.5.leap | 16 + amber/test/cases/nucleic.04/test.6.leap | 16 + .../{nucleic.03 => nucleic.04}/test.7.leap | 0 .../{nucleic.03 => nucleic.04}/test.8.leap | 0 .../{nucleic.03 => nucleic.04}/test.9.leap | 0 amber/test/cases/nucleic.04/test.json | 94 + amber/test/cases/nucleic.04/test.pdb | 4635 ++++++ amber/test/cases/protein.01/test.json | 282 +- amber/test/cases/protein.01/test.pdb | 2492 +-- amber/test/cases/protein.02/test.json | 282 +- amber/test/cases/protein.02/test.pdb | 2292 +-- amber/test/cases/protein.03/test.json | 282 +- amber/test/cases/protein.03/test.pdb | 2142 +-- amber/test/cases/protein.04/test.json | 282 +- amber/test/cases/protein.04/test.pdb | 2892 ++-- amber/test/cases/protein.05/test.json | 282 +- amber/test/cases/protein.05/test.pdb | 3042 ++-- amber/test/cases/protein.06/test.json | 282 +- amber/test/cases/protein.06/test.pdb | 2042 +-- 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mode 100644 amber/test/cases/water.05/test.pdb create mode 100644 amber/test/cases/water.06/test.0.leap create mode 100644 amber/test/cases/water.06/test.json create mode 100644 amber/test/cases/water.06/test.pdb create mode 100644 amber/test/cases/water.07/test.0.leap create mode 100644 amber/test/cases/water.07/test.json create mode 100644 amber/test/cases/water.07/test.pdb delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.4.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.7.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.8.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.81.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.1.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.11.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.2.20.xml delete mode 100644 openmmforcefields/ffxml/amber/gaff/ffxml/gaff.xml diff --git a/amber/convert.sh b/amber/convert.sh index 99f83192..0dd7a21a 100755 --- a/amber/convert.sh +++ b/amber/convert.sh @@ -5,6 +5,6 @@ set -e python convert_amber_ions.py "${AMBERHOME}" python convert_amber.py --input solvents.yaml --verbose python convert_amber.py --input biopolymer.yaml --verbose -python convert_amber.py --input gaff.yaml --verbose python convert_amber.py --input glycam/glycan.yaml --verbose python convert_amber.py --combination-tests --verbose +python postprocess_amber.py diff --git a/amber/gaff.yaml b/amber/gaff.yaml deleted file mode 100644 index de6cb7ce..00000000 --- a/amber/gaff.yaml +++ /dev/null @@ -1,131 +0,0 @@ -- sourcePackage: AmberTools - sourcePackageVersion: "24.8" -- MODE: GAFF -- Source: gaff-1.4.dat - Name: gaff-1.4 - leaprc: files/gaff/leaprc.gaff - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-1.7.dat - Name: gaff-1.7 - leaprc: files/gaff/leaprc.gaff - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-1.8.dat - Name: gaff-1.8 - leaprc: files/gaff/leaprc.gaff - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-1.81.dat - Name: gaff-1.81 - leaprc: files/gaff/leaprc.gaff - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-1.81.dat - Name: gaff - leaprc: files/gaff/leaprc.gaff - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-2.1.dat - Name: gaff-2.1 - leaprc: files/gaff/leaprc.gaff2 - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-2.11.dat - Name: gaff-2.11 - leaprc: files/gaff/leaprc.gaff2 - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. -- Source: gaff-2.2.20.dat - Name: gaff-2.2.20 - leaprc: files/gaff/leaprc.gaff2 - Options: - write_unused: True - ffxml_dir: ../openmmforcefields/ffxml/amber/gaff/ffxml - Test: - - gaff - Reference: - - >- - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). - Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - - >- - Wang, J., Wang, W., Kollman P. A.; Case, D. A. - Automatic atom type and bond type perception in molecular mechanical calculations. - Journal of Molecular Graphics and Modelling , 25, 2006, 247260. diff --git a/amber/postprocess_amber.py b/amber/postprocess_amber.py new file mode 100644 index 00000000..76902732 --- /dev/null +++ b/amber/postprocess_amber.py @@ -0,0 +1,30 @@ +import io +import os +import lxml.etree as etree + +FFXML_DIR = "../openmmforcefields/ffxml/amber" + +def main(): + """ + Apply miscellaneous fixes to generated FFXML files. It is better to do this + separately than to try to add yet another layer of complexity to the script + `convert_amber.py`. Eventually if this infrastructure can be replaced, and + such fixes are still required, the approach used in the CHARMM conversion + for patching can be employed. + """ + + # Fix ACE and NME in ff03 and ff03r1: + for force_field in ("ff03", "protein.ff03.r1"): + path = os.path.join(FFXML_DIR, f"{force_field}.xml") + tree = etree.parse(path) + find_and_remove_xml_elements(tree.getroot(), tree.findall("./Residues/Residue[@name='ACE']/ExternalBond[@atomName='HH31']")) + find_and_remove_xml_elements(tree.getroot(), tree.findall("./Residues/Residue[@name='NME']/ExternalBond[@atomName='CH3']")) + tree.write(path) + +def find_and_remove_xml_elements(root, target_elements): + root[:] = [child for child in root if child not in target_elements] + for child in root: + find_and_remove_xml_elements(child, target_elements) + +if __name__ == "__main__": + main() diff --git a/amber/test/README.md b/amber/test/README.md index 5e7df30a..6b3d3452 100644 --- a/amber/test/README.md +++ b/amber/test/README.md @@ -48,17 +48,35 @@ subdirectories) runs the full test suite. ## Limitations -* ff03ua (the Amber united-atom force field) is not currently tested due to LEaP - failing to parameterize many simple systems. It is not clear that there is an - easy way around this. +* ff03ua (the Amber united-atom force field) is not currently covered by this + test suite due to issues with running LEaP using this force field. +* Water bonded terms aren't tested since Amber and OpenMM handle them + differently (H-H bond vs. H-O-H angle): but since the distributed water models + are all rigid, this shouldn't matter. +* Most of the force fields in `ions/` are not tested (other than the ones that + are imported by the solvent force field files in the parent directory, which + contain the recommended sets of ions). + * Some of the "recommended default" options that openmmforcefields distributes + are not (any more?) the ones that are used by default in AmberTools. + Specifically, TIP3PFB via `tip3pfb_*.xml` doesn't use its Li-Merz ion set + but instead uses a mix of Joung-Cheatham and Li-Merz ions for TIP3P. The + same is true for TIP4PFB, which uses a mix of ions for TIP4P/Ew instead of + the Li-Merz TIP4PFB ions like Amber uses. For now, the sets of parameters + that openmmforcefields distributes are tested, but this should be fixed. + * Because of the problems with the current conversion, there is no support for + testing Ag+, Cu+, or Tl+, and some force fields are missing these ions. +* Comprehensive testing of GLYCAM is not yet implemented. + * Currently failing due to problems with the conversion: - * ff03 endcaps require manual modification - * Problems with inconsistent improper peripheral atom ordering + * Need to make sure that edited impropers are actually correct * Other tests that need to be investigated + * Unknown nucleic acid problems + * Unknown protein problems + * Serious phospho-protein angle problems + * There's an issue with 4-site water models not matching in sander + * Some ions have the wrong Lennard-Jones parameters and it is not clear why * Remaining to be implemented: - * Tests for water and ions - * Tests for GLYCAM - * Tests with combinations of kinds of macromolecules + * Test CHARMM-style lipids ## Information for test case developers diff --git a/amber/test/cases/ions.01/test.0.leap b/amber/test/cases/ions.01/test.0.leap new file mode 100644 index 00000000..9d6a2333 --- /dev/null +++ b/amber/test/cases/ions.01/test.0.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.1.leap b/amber/test/cases/ions.01/test.1.leap new file mode 100644 index 00000000..02a65cde --- /dev/null +++ b/amber/test/cases/ions.01/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.10.leap b/amber/test/cases/ions.01/test.10.leap new file mode 100644 index 00000000..3a0a3e45 --- /dev/null +++ b/amber/test/cases/ions.01/test.10.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.11.leap b/amber/test/cases/ions.01/test.11.leap new file mode 100644 index 00000000..4b05ea19 --- /dev/null +++ b/amber/test/cases/ions.01/test.11.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.12.leap b/amber/test/cases/ions.01/test.12.leap new file mode 100644 index 00000000..4ad70e4d --- /dev/null +++ b/amber/test/cases/ions.01/test.12.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.13.leap b/amber/test/cases/ions.01/test.13.leap new file mode 100644 index 00000000..e969fc90 --- /dev/null +++ b/amber/test/cases/ions.01/test.13.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.14.leap b/amber/test/cases/ions.01/test.14.leap new file mode 100644 index 00000000..ec82e3d3 --- /dev/null +++ b/amber/test/cases/ions.01/test.14.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.15.leap b/amber/test/cases/ions.01/test.15.leap new file mode 100644 index 00000000..599c2310 --- /dev/null +++ b/amber/test/cases/ions.01/test.15.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.16.leap b/amber/test/cases/ions.01/test.16.leap new file mode 100644 index 00000000..a124dd3b --- /dev/null +++ b/amber/test/cases/ions.01/test.16.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.2.leap b/amber/test/cases/ions.01/test.2.leap new file mode 100644 index 00000000..0f6e7292 --- /dev/null +++ b/amber/test/cases/ions.01/test.2.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc3 +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.3.leap b/amber/test/cases/ions.01/test.3.leap new file mode 100644 index 00000000..172d083c --- /dev/null +++ b/amber/test/cases/ions.01/test.3.leap @@ -0,0 +1,18 @@ +source leaprc.water.spce +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.4.leap b/amber/test/cases/ions.01/test.4.leap new file mode 100644 index 00000000..2d9f8183 --- /dev/null +++ b/amber/test/cases/ions.01/test.4.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_hfe_spce +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.5.leap b/amber/test/cases/ions.01/test.5.leap new file mode 100644 index 00000000..f73dd8e7 --- /dev/null +++ b/amber/test/cases/ions.01/test.5.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_iod_spce +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.6.leap b/amber/test/cases/ions.01/test.6.leap new file mode 100644 index 00000000..fe942006 --- /dev/null +++ b/amber/test/cases/ions.01/test.6.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.7.leap b/amber/test/cases/ions.01/test.7.leap new file mode 100644 index 00000000..7df5bddd --- /dev/null +++ b/amber/test/cases/ions.01/test.7.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.8.leap b/amber/test/cases/ions.01/test.8.leap new file mode 100644 index 00000000..6fabdfb9 --- /dev/null +++ b/amber/test/cases/ions.01/test.8.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.9.leap b/amber/test/cases/ions.01/test.9.leap new file mode 100644 index 00000000..b4221f63 --- /dev/null +++ b/amber/test/cases/ions.01/test.9.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { AL } +chain_2 = sequence { BA } +chain_3 = sequence { Be } +chain_4 = sequence { BR } +chain_5 = sequence { CA } +chain_6 = sequence { CD } +chain_7 = sequence { CL } +chain_8 = sequence { CO } +chain_9 = sequence { CS } +chain_10 = sequence { Dy } +chain_11 = sequence { Er } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.01/test.json b/amber/test/cases/ions.01/test.json new file mode 100644 index 00000000..f5d94a04 --- /dev/null +++ b/amber/test/cases/ions.01/test.json @@ -0,0 +1,172 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ], + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ], + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ], + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_hfe_spce" + ], + [ + "spce_standard.xml", + "spce_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_iod_spce" + ], + [ + "spce_standard.xml", + "spce_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_IOD_multivalent.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/ions.01/test.pdb b/amber/test/cases/ions.01/test.pdb new file mode 100644 index 00000000..2634425d --- /dev/null +++ b/amber/test/cases/ions.01/test.pdb @@ -0,0 +1,122 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 AL AL A 1 -2.653 2.338 3.756 1.00 0.00 Al +TER 2 AL A 1 +HETATM 3 BA BA B 1 -2.821 -4.882 -1.782 1.00 0.00 Ba +TER 4 BA B 1 +HETATM 5 Be Be C 1 -3.893 0.057 -1.377 1.00 0.00 Be +TER 6 Be C 1 +HETATM 7 BR BR D 1 -2.688 -2.773 2.766 1.00 0.00 Br +TER 8 BR D 1 +HETATM 9 CA CA E 1 -1.608 5.700 -0.880 1.00 0.00 Ca +TER 10 CA E 1 +HETATM 11 CD CD F 1 0.568 -1.252 -3.929 1.00 0.00 Cd +TER 12 CD F 1 +HETATM 13 CL CL G 1 2.934 -0.831 5.252 1.00 0.00 Cl +TER 14 CL G 1 +HETATM 15 CO CO H 1 2.217 -3.922 0.640 1.00 0.00 Co +TER 16 CO H 1 +HETATM 17 CS CS I 1 2.347 4.145 -3.654 1.00 0.00 Cs +TER 18 CS I 1 +HETATM 19 Dy Dy J 1 0.992 1.150 0.679 1.00 0.00 Dy +TER 20 Dy J 1 +HETATM 21 Er Er K 1 5.375 -0.420 -1.810 1.00 0.00 Er +TER 22 Er K 1 +ENDMDL +MODEL 2 +HETATM 1 AL AL A 1 -2.374 2.100 3.752 1.00 0.00 Al +TER 2 AL A 1 +HETATM 3 BA BA B 1 -2.818 -4.816 -1.570 1.00 0.00 Ba +TER 4 BA B 1 +HETATM 5 Be Be C 1 -3.346 0.242 -1.100 1.00 0.00 Be +TER 6 Be C 1 +HETATM 7 BR BR D 1 -2.722 -3.031 2.812 1.00 0.00 Br +TER 8 BR D 1 +HETATM 9 CA CA E 1 -1.355 5.619 -0.783 1.00 0.00 Ca +TER 10 CA E 1 +HETATM 11 CD CD F 1 0.563 -1.267 -3.800 1.00 0.00 Cd +TER 12 CD F 1 +HETATM 13 CL CL G 1 3.624 -0.696 5.309 1.00 0.00 Cl +TER 14 CL G 1 +HETATM 15 CO CO H 1 2.473 -3.887 0.954 1.00 0.00 Co +TER 16 CO H 1 +HETATM 17 CS CS I 1 2.258 4.245 -3.545 1.00 0.00 Cs +TER 18 CS I 1 +HETATM 19 Dy Dy J 1 1.050 1.134 0.489 1.00 0.00 Dy +TER 20 Dy J 1 +HETATM 21 Er Er K 1 5.412 -0.377 -2.053 1.00 0.00 Er +TER 22 Er K 1 +ENDMDL +MODEL 3 +HETATM 1 AL AL A 1 -2.375 2.056 4.241 1.00 0.00 Al +TER 2 AL A 1 +HETATM 3 BA BA B 1 -2.573 -4.905 -1.435 1.00 0.00 Ba +TER 4 BA B 1 +HETATM 5 Be Be C 1 -3.450 0.725 -1.626 1.00 0.00 Be +TER 6 Be C 1 +HETATM 7 BR BR D 1 -2.953 -3.231 3.053 1.00 0.00 Br +TER 8 BR D 1 +HETATM 9 CA CA E 1 -1.580 5.675 -0.759 1.00 0.00 Ca +TER 10 CA E 1 +HETATM 11 CD CD F 1 0.772 -1.368 -3.695 1.00 0.00 Cd +TER 12 CD F 1 +HETATM 13 CL CL G 1 3.777 -0.840 5.492 1.00 0.00 Cl +TER 14 CL G 1 +HETATM 15 CO CO H 1 2.761 -3.917 1.231 1.00 0.00 Co +TER 16 CO H 1 +HETATM 17 CS CS I 1 2.360 4.168 -3.585 1.00 0.00 Cs +TER 18 CS I 1 +HETATM 19 Dy Dy J 1 1.164 1.156 0.356 1.00 0.00 Dy +TER 20 Dy J 1 +HETATM 21 Er Er K 1 5.575 -0.290 -2.326 1.00 0.00 Er +TER 22 Er K 1 +ENDMDL +MODEL 4 +HETATM 1 AL AL A 1 -2.469 1.951 4.639 1.00 0.00 Al +TER 2 AL A 1 +HETATM 3 BA BA B 1 -2.516 -4.966 -1.373 1.00 0.00 Ba +TER 4 BA B 1 +HETATM 5 Be Be C 1 -3.692 1.271 -1.692 1.00 0.00 Be +TER 6 Be C 1 +HETATM 7 BR BR D 1 -3.209 -3.344 3.311 1.00 0.00 Br +TER 8 BR D 1 +HETATM 9 CA CA E 1 -1.864 5.804 -0.749 1.00 0.00 Ca +TER 10 CA E 1 +HETATM 11 CD CD F 1 0.943 -1.353 -3.627 1.00 0.00 Cd +TER 12 CD F 1 +HETATM 13 CL CL G 1 4.052 -1.004 5.599 1.00 0.00 Cl +TER 14 CL G 1 +HETATM 15 CO CO H 1 3.119 -4.073 1.348 1.00 0.00 Co +TER 16 CO H 1 +HETATM 17 CS CS I 1 2.574 4.043 -3.694 1.00 0.00 Cs +TER 18 CS I 1 +HETATM 19 Dy Dy J 1 1.171 1.164 0.287 1.00 0.00 Dy +TER 20 Dy J 1 +HETATM 21 Er Er K 1 5.672 -0.341 -2.513 1.00 0.00 Er +TER 22 Er K 1 +ENDMDL +MODEL 5 +HETATM 1 AL AL A 1 -2.789 1.971 5.115 1.00 0.00 Al +TER 2 AL A 1 +HETATM 3 BA BA B 1 -2.544 -5.077 -1.368 1.00 0.00 Ba +TER 4 BA B 1 +HETATM 5 Be Be C 1 -3.811 1.252 -1.487 1.00 0.00 Be +TER 6 Be C 1 +HETATM 7 BR BR D 1 -3.447 -3.248 3.514 1.00 0.00 Br +TER 8 BR D 1 +HETATM 9 CA CA E 1 -2.133 5.823 -0.841 1.00 0.00 Ca +TER 10 CA E 1 +HETATM 11 CD CD F 1 1.061 -1.245 -3.652 1.00 0.00 Cd +TER 12 CD F 1 +HETATM 13 CL CL G 1 4.383 -1.476 5.461 1.00 0.00 Cl +TER 14 CL G 1 +HETATM 15 CO CO H 1 3.344 -4.101 1.350 1.00 0.00 Co +TER 16 CO H 1 +HETATM 17 CS CS I 1 2.768 4.006 -3.687 1.00 0.00 Cs +TER 18 CS I 1 +HETATM 19 Dy Dy J 1 1.117 1.211 0.319 1.00 0.00 Dy +TER 20 Dy J 1 +HETATM 21 Er Er K 1 5.747 -0.443 -2.755 1.00 0.00 Er +TER 22 Er K 1 +ENDMDL +END diff --git a/amber/test/cases/ions.02/test.0.leap b/amber/test/cases/ions.02/test.0.leap new file mode 100644 index 00000000..a6dd3479 --- /dev/null +++ b/amber/test/cases/ions.02/test.0.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.1.leap b/amber/test/cases/ions.02/test.1.leap new file mode 100644 index 00000000..b5a8462e --- /dev/null +++ b/amber/test/cases/ions.02/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.10.leap b/amber/test/cases/ions.02/test.10.leap new file mode 100644 index 00000000..20afb916 --- /dev/null +++ b/amber/test/cases/ions.02/test.10.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.11.leap b/amber/test/cases/ions.02/test.11.leap new file mode 100644 index 00000000..1bec4462 --- /dev/null +++ b/amber/test/cases/ions.02/test.11.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.12.leap b/amber/test/cases/ions.02/test.12.leap new file mode 100644 index 00000000..0a9aaf70 --- /dev/null +++ b/amber/test/cases/ions.02/test.12.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.13.leap b/amber/test/cases/ions.02/test.13.leap new file mode 100644 index 00000000..c165fa65 --- /dev/null +++ b/amber/test/cases/ions.02/test.13.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.14.leap b/amber/test/cases/ions.02/test.14.leap new file mode 100644 index 00000000..2c2f3a48 --- /dev/null +++ b/amber/test/cases/ions.02/test.14.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.15.leap b/amber/test/cases/ions.02/test.15.leap new file mode 100644 index 00000000..be510275 --- /dev/null +++ b/amber/test/cases/ions.02/test.15.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.16.leap b/amber/test/cases/ions.02/test.16.leap new file mode 100644 index 00000000..87c2bcd4 --- /dev/null +++ b/amber/test/cases/ions.02/test.16.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.2.leap b/amber/test/cases/ions.02/test.2.leap new file mode 100644 index 00000000..774b521b --- /dev/null +++ b/amber/test/cases/ions.02/test.2.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc3 +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.3.leap b/amber/test/cases/ions.02/test.3.leap new file mode 100644 index 00000000..7134efc6 --- /dev/null +++ b/amber/test/cases/ions.02/test.3.leap @@ -0,0 +1,18 @@ +source leaprc.water.spce +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.4.leap b/amber/test/cases/ions.02/test.4.leap new file mode 100644 index 00000000..52b89dd2 --- /dev/null +++ b/amber/test/cases/ions.02/test.4.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_hfe_spce +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.5.leap b/amber/test/cases/ions.02/test.5.leap new file mode 100644 index 00000000..209362ed --- /dev/null +++ b/amber/test/cases/ions.02/test.5.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_iod_spce +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.6.leap b/amber/test/cases/ions.02/test.6.leap new file mode 100644 index 00000000..44c79640 --- /dev/null +++ b/amber/test/cases/ions.02/test.6.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.7.leap b/amber/test/cases/ions.02/test.7.leap new file mode 100644 index 00000000..9f32d3ab --- /dev/null +++ b/amber/test/cases/ions.02/test.7.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.8.leap b/amber/test/cases/ions.02/test.8.leap new file mode 100644 index 00000000..86b199c9 --- /dev/null +++ b/amber/test/cases/ions.02/test.8.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.9.leap b/amber/test/cases/ions.02/test.9.leap new file mode 100644 index 00000000..0ec111bd --- /dev/null +++ b/amber/test/cases/ions.02/test.9.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { F } +chain_2 = sequence { GD3 } +chain_3 = sequence { Hf } +chain_4 = sequence { HG } +chain_5 = sequence { IN } +chain_6 = sequence { IOD } +chain_7 = sequence { K } +chain_8 = sequence { LA } +chain_9 = sequence { LI } +chain_10 = sequence { LU } +chain_11 = sequence { MG } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.02/test.json b/amber/test/cases/ions.02/test.json new file mode 100644 index 00000000..f5d94a04 --- /dev/null +++ b/amber/test/cases/ions.02/test.json @@ -0,0 +1,172 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ], + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ], + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ], + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_hfe_spce" + ], + [ + "spce_standard.xml", + "spce_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_iod_spce" + ], + [ + "spce_standard.xml", + "spce_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_IOD_multivalent.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/ions.02/test.pdb b/amber/test/cases/ions.02/test.pdb new file mode 100644 index 00000000..5cc46f1f --- /dev/null +++ b/amber/test/cases/ions.02/test.pdb @@ -0,0 +1,122 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 F F A 1 -4.136 2.464 -2.924 1.00 0.00 F +TER 2 F A 1 +HETATM 3 GD GD3 B 1 -2.544 0.584 2.845 1.00 0.00 Gd +TER 4 GD3 B 1 +HETATM 5 Hf Hf C 1 -7.392 -0.882 0.641 1.00 0.00 Hf +TER 6 Hf C 1 +HETATM 7 HG HG D 1 2.802 2.229 3.315 1.00 0.00 Hg +TER 8 HG D 1 +HETATM 9 IN IN E 1 -2.747 -3.521 -0.957 1.00 0.00 In +TER 10 IN E 1 +HETATM 11 I IOD F 1 1.080 -3.254 2.687 1.00 0.00 I +TER 12 IOD F 1 +HETATM 13 K K G 1 -0.764 5.282 -0.372 1.00 0.00 K +TER 14 K G 1 +HETATM 15 LA LA H 1 1.131 0.106 -1.680 1.00 0.00 La +TER 16 LA H 1 +HETATM 17 LI LI I 1 1.570 -4.779 -2.515 1.00 0.00 Li +TER 18 LI I 1 +HETATM 19 LU LU J 1 4.515 4.005 -1.496 1.00 0.00 Lu +TER 20 LU J 1 +HETATM 21 MG MG K 1 6.111 -1.226 0.028 1.00 0.00 Mg +TER 22 MG K 1 +ENDMDL +MODEL 2 +HETATM 1 F F A 1 -4.183 2.944 -2.841 1.00 0.00 F +TER 2 F A 1 +HETATM 3 GD GD3 B 1 -2.716 0.499 2.989 1.00 0.00 Gd +TER 4 GD3 B 1 +HETATM 5 Hf Hf C 1 -7.548 -1.148 0.618 1.00 0.00 Hf +TER 6 Hf C 1 +HETATM 7 HG HG D 1 2.825 2.422 3.287 1.00 0.00 Hg +TER 8 HG D 1 +HETATM 9 IN IN E 1 -2.658 -3.508 -1.076 1.00 0.00 In +TER 10 IN E 1 +HETATM 11 I IOD F 1 0.995 -3.195 2.624 1.00 0.00 I +TER 12 IOD F 1 +HETATM 13 K K G 1 -0.866 5.382 -0.657 1.00 0.00 K +TER 14 K G 1 +HETATM 15 LA LA H 1 1.240 0.080 -1.741 1.00 0.00 La +TER 16 LA H 1 +HETATM 17 LI LI I 1 2.034 -5.593 -3.239 1.00 0.00 Li +TER 18 LI I 1 +HETATM 19 LU LU J 1 4.610 3.895 -1.450 1.00 0.00 Lu +TER 20 LU J 1 +HETATM 21 MG MG K 1 6.464 -1.016 0.074 1.00 0.00 Mg +TER 22 MG K 1 +ENDMDL +MODEL 3 +HETATM 1 F F A 1 -4.074 3.010 -2.947 1.00 0.00 F +TER 2 F A 1 +HETATM 3 GD GD3 B 1 -2.756 0.564 3.055 1.00 0.00 Gd +TER 4 GD3 B 1 +HETATM 5 Hf Hf C 1 -7.710 -1.405 0.680 1.00 0.00 Hf +TER 6 Hf C 1 +HETATM 7 HG HG D 1 2.760 2.562 3.181 1.00 0.00 Hg +TER 8 HG D 1 +HETATM 9 IN IN E 1 -2.558 -3.412 -1.121 1.00 0.00 In +TER 10 IN E 1 +HETATM 11 I IOD F 1 0.941 -2.918 2.616 1.00 0.00 I +TER 12 IOD F 1 +HETATM 13 K K G 1 -0.773 5.348 -0.517 1.00 0.00 K +TER 14 K G 1 +HETATM 15 LA LA H 1 1.237 0.017 -1.891 1.00 0.00 La +TER 16 LA H 1 +HETATM 17 LI LI I 1 2.610 -5.581 -3.316 1.00 0.00 Li +TER 18 LI I 1 +HETATM 19 LU LU J 1 4.697 3.880 -1.525 1.00 0.00 Lu +TER 20 LU J 1 +HETATM 21 MG MG K 1 7.001 -1.064 0.124 1.00 0.00 Mg +TER 22 MG K 1 +ENDMDL +MODEL 4 +HETATM 1 F F A 1 -4.042 2.895 -3.065 1.00 0.00 F +TER 2 F A 1 +HETATM 3 GD GD3 B 1 -2.812 0.578 3.153 1.00 0.00 Gd +TER 4 GD3 B 1 +HETATM 5 Hf Hf C 1 -7.851 -1.602 0.871 1.00 0.00 Hf +TER 6 Hf C 1 +HETATM 7 HG HG D 1 2.773 2.651 3.005 1.00 0.00 Hg +TER 8 HG D 1 +HETATM 9 IN IN E 1 -2.563 -3.534 -1.255 1.00 0.00 In +TER 10 IN E 1 +HETATM 11 I IOD F 1 0.944 -2.631 2.481 1.00 0.00 I +TER 12 IOD F 1 +HETATM 13 K K G 1 -0.574 5.539 -0.206 1.00 0.00 K +TER 14 K G 1 +HETATM 15 LA LA H 1 1.082 0.031 -1.975 1.00 0.00 La +TER 16 LA H 1 +HETATM 17 LI LI I 1 2.764 -5.146 -2.659 1.00 0.00 Li +TER 18 LI I 1 +HETATM 19 LU LU J 1 4.690 3.851 -1.567 1.00 0.00 Lu +TER 20 LU J 1 +HETATM 21 MG MG K 1 7.208 -1.294 0.089 1.00 0.00 Mg +TER 22 MG K 1 +ENDMDL +MODEL 5 +HETATM 1 F F A 1 -4.096 2.718 -2.731 1.00 0.00 F +TER 2 F A 1 +HETATM 3 GD GD3 B 1 -2.896 0.612 3.222 1.00 0.00 Gd +TER 4 GD3 B 1 +HETATM 5 Hf Hf C 1 -7.906 -1.702 1.108 1.00 0.00 Hf +TER 6 Hf C 1 +HETATM 7 HG HG D 1 2.642 2.743 2.835 1.00 0.00 Hg +TER 8 HG D 1 +HETATM 9 IN IN E 1 -2.562 -3.547 -1.461 1.00 0.00 In +TER 10 IN E 1 +HETATM 11 I IOD F 1 0.963 -2.462 2.384 1.00 0.00 I +TER 12 IOD F 1 +HETATM 13 K K G 1 -0.607 5.703 0.131 1.00 0.00 K +TER 14 K G 1 +HETATM 15 LA LA H 1 0.992 0.054 -2.014 1.00 0.00 La +TER 16 LA H 1 +HETATM 17 LI LI I 1 2.977 -4.414 -1.351 1.00 0.00 Li +TER 18 LI I 1 +HETATM 19 LU LU J 1 4.663 3.865 -1.510 1.00 0.00 Lu +TER 20 LU J 1 +HETATM 21 MG MG K 1 7.316 -1.362 0.537 1.00 0.00 Mg +TER 22 MG K 1 +ENDMDL +END diff --git a/amber/test/cases/ions.03/test.0.leap b/amber/test/cases/ions.03/test.0.leap new file mode 100644 index 00000000..b9764603 --- /dev/null +++ b/amber/test/cases/ions.03/test.0.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.1.leap b/amber/test/cases/ions.03/test.1.leap new file mode 100644 index 00000000..3c6786b8 --- /dev/null +++ b/amber/test/cases/ions.03/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.10.leap b/amber/test/cases/ions.03/test.10.leap new file mode 100644 index 00000000..94a78fd8 --- /dev/null +++ b/amber/test/cases/ions.03/test.10.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.11.leap b/amber/test/cases/ions.03/test.11.leap new file mode 100644 index 00000000..6c579ef2 --- /dev/null +++ b/amber/test/cases/ions.03/test.11.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.12.leap b/amber/test/cases/ions.03/test.12.leap new file mode 100644 index 00000000..56489849 --- /dev/null +++ b/amber/test/cases/ions.03/test.12.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.13.leap b/amber/test/cases/ions.03/test.13.leap new file mode 100644 index 00000000..136558a2 --- /dev/null +++ b/amber/test/cases/ions.03/test.13.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.14.leap b/amber/test/cases/ions.03/test.14.leap new file mode 100644 index 00000000..3620674f --- /dev/null +++ b/amber/test/cases/ions.03/test.14.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.15.leap b/amber/test/cases/ions.03/test.15.leap new file mode 100644 index 00000000..4d8d8db6 --- /dev/null +++ b/amber/test/cases/ions.03/test.15.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.16.leap b/amber/test/cases/ions.03/test.16.leap new file mode 100644 index 00000000..838b3ec6 --- /dev/null +++ b/amber/test/cases/ions.03/test.16.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.2.leap b/amber/test/cases/ions.03/test.2.leap new file mode 100644 index 00000000..329bb7b7 --- /dev/null +++ b/amber/test/cases/ions.03/test.2.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc3 +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.3.leap b/amber/test/cases/ions.03/test.3.leap new file mode 100644 index 00000000..ce7dc670 --- /dev/null +++ b/amber/test/cases/ions.03/test.3.leap @@ -0,0 +1,18 @@ +source leaprc.water.spce +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.4.leap b/amber/test/cases/ions.03/test.4.leap new file mode 100644 index 00000000..00463abd --- /dev/null +++ b/amber/test/cases/ions.03/test.4.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_hfe_spce +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.5.leap b/amber/test/cases/ions.03/test.5.leap new file mode 100644 index 00000000..0e0c311a --- /dev/null +++ b/amber/test/cases/ions.03/test.5.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_iod_spce +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.6.leap b/amber/test/cases/ions.03/test.6.leap new file mode 100644 index 00000000..10396110 --- /dev/null +++ b/amber/test/cases/ions.03/test.6.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.7.leap b/amber/test/cases/ions.03/test.7.leap new file mode 100644 index 00000000..afe16552 --- /dev/null +++ b/amber/test/cases/ions.03/test.7.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.8.leap b/amber/test/cases/ions.03/test.8.leap new file mode 100644 index 00000000..29b55965 --- /dev/null +++ b/amber/test/cases/ions.03/test.8.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.9.leap b/amber/test/cases/ions.03/test.9.leap new file mode 100644 index 00000000..d06adb12 --- /dev/null +++ b/amber/test/cases/ions.03/test.9.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { MN } +chain_2 = sequence { NA } +chain_3 = sequence { Nd } +chain_4 = sequence { NI } +chain_5 = sequence { PB } +chain_6 = sequence { PD } +chain_7 = sequence { PR } +chain_8 = sequence { PT } +chain_9 = sequence { Pu } +chain_10 = sequence { Ra } +chain_11 = sequence { RB } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.03/test.json b/amber/test/cases/ions.03/test.json new file mode 100644 index 00000000..f5d94a04 --- /dev/null +++ b/amber/test/cases/ions.03/test.json @@ -0,0 +1,172 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ], + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ], + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ], + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_hfe_spce" + ], + [ + "spce_standard.xml", + "spce_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_iod_spce" + ], + [ + "spce_standard.xml", + "spce_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_IOD_multivalent.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/ions.03/test.pdb b/amber/test/cases/ions.03/test.pdb new file mode 100644 index 00000000..3849090b --- /dev/null +++ b/amber/test/cases/ions.03/test.pdb @@ -0,0 +1,122 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 MN MN A 1 -5.546 -0.332 -2.698 1.00 0.00 Mn +TER 2 MN A 1 +HETATM 3 NA NA B 1 -2.144 -3.087 0.459 1.00 0.00 Na +TER 4 NA B 1 +HETATM 5 Nd Nd C 1 -3.741 1.728 2.297 1.00 0.00 Nd +TER 6 Nd C 1 +HETATM 7 NI NI D 1 -2.622 4.583 -2.213 1.00 0.00 Ni +TER 8 NI D 1 +HETATM 9 PB PB E 1 0.123 -0.725 5.077 1.00 0.00 Pb +TER 10 PB E 1 +HETATM 11 PD PD F 1 0.176 -0.346 -3.316 1.00 0.00 Pd +TER 12 PD F 1 +HETATM 13 PR PR G 1 0.332 -6.362 3.899 1.00 0.00 Pr +TER 14 PR G 1 +HETATM 15 PT PT H 1 2.577 4.573 -3.587 1.00 0.00 Pt +TER 16 PT H 1 +HETATM 17 Pu Pu I 1 1.583 2.418 1.263 1.00 0.00 Pu +TER 18 Pu I 1 +HETATM 19 Ra Ra J 1 2.936 -2.808 0.732 1.00 0.00 Ra +TER 20 Ra J 1 +HETATM 21 RB RB K 1 5.585 0.651 -2.310 1.00 0.00 Rb +TER 22 RB K 1 +ENDMDL +MODEL 2 +HETATM 1 MN MN A 1 -5.686 -0.450 -2.581 1.00 0.00 Mn +TER 2 MN A 1 +HETATM 3 NA NA B 1 -2.223 -3.388 0.198 1.00 0.00 Na +TER 4 NA B 1 +HETATM 5 Nd Nd C 1 -3.536 1.737 2.271 1.00 0.00 Nd +TER 6 Nd C 1 +HETATM 7 NI NI D 1 -2.805 4.710 -2.403 1.00 0.00 Ni +TER 8 NI D 1 +HETATM 9 PB PB E 1 0.071 -0.569 5.100 1.00 0.00 Pb +TER 10 PB E 1 +HETATM 11 PD PD F 1 0.159 -0.414 -3.178 1.00 0.00 Pd +TER 12 PD F 1 +HETATM 13 PR PR G 1 0.319 -6.278 3.604 1.00 0.00 Pr +TER 14 PR G 1 +HETATM 15 PT PT H 1 2.751 4.713 -3.532 1.00 0.00 Pt +TER 16 PT H 1 +HETATM 17 Pu Pu I 1 1.588 2.374 1.342 1.00 0.00 Pu +TER 18 Pu I 1 +HETATM 19 Ra Ra J 1 2.934 -2.715 0.744 1.00 0.00 Ra +TER 20 Ra J 1 +HETATM 21 RB RB K 1 5.694 0.667 -2.258 1.00 0.00 Rb +TER 22 RB K 1 +ENDMDL +MODEL 3 +HETATM 1 MN MN A 1 -5.852 -0.825 -2.387 1.00 0.00 Mn +TER 2 MN A 1 +HETATM 3 NA NA B 1 -2.500 -3.492 0.290 1.00 0.00 Na +TER 4 NA B 1 +HETATM 5 Nd Nd C 1 -3.285 1.740 2.297 1.00 0.00 Nd +TER 6 Nd C 1 +HETATM 7 NI NI D 1 -2.940 4.519 -2.338 1.00 0.00 Ni +TER 8 NI D 1 +HETATM 9 PB PB E 1 0.133 -0.472 5.104 1.00 0.00 Pb +TER 10 PB E 1 +HETATM 11 PD PD F 1 0.123 -0.581 -3.104 1.00 0.00 Pd +TER 12 PD F 1 +HETATM 13 PR PR G 1 0.263 -6.281 3.432 1.00 0.00 Pr +TER 14 PR G 1 +HETATM 15 PT PT H 1 2.770 4.822 -3.438 1.00 0.00 Pt +TER 16 PT H 1 +HETATM 17 Pu Pu I 1 1.589 2.306 1.374 1.00 0.00 Pu +TER 18 Pu I 1 +HETATM 19 Ra Ra J 1 2.981 -2.656 0.787 1.00 0.00 Ra +TER 20 Ra J 1 +HETATM 21 RB RB K 1 5.822 0.711 -2.063 1.00 0.00 Rb +TER 22 RB K 1 +ENDMDL +MODEL 4 +HETATM 1 MN MN A 1 -6.062 -1.046 -2.326 1.00 0.00 Mn +TER 2 MN A 1 +HETATM 3 NA NA B 1 -2.256 -3.829 0.051 1.00 0.00 Na +TER 4 NA B 1 +HETATM 5 Nd Nd C 1 -3.056 1.805 2.301 1.00 0.00 Nd +TER 6 Nd C 1 +HETATM 7 NI NI D 1 -2.891 4.189 -2.312 1.00 0.00 Ni +TER 8 NI D 1 +HETATM 9 PB PB E 1 0.060 -0.528 5.044 1.00 0.00 Pb +TER 10 PB E 1 +HETATM 11 PD PD F 1 0.014 -0.607 -3.064 1.00 0.00 Pd +TER 12 PD F 1 +HETATM 13 PR PR G 1 0.265 -6.364 3.430 1.00 0.00 Pr +TER 14 PR G 1 +HETATM 15 PT PT H 1 2.828 4.905 -3.412 1.00 0.00 Pt +TER 16 PT H 1 +HETATM 17 Pu Pu I 1 1.569 2.151 1.476 1.00 0.00 Pu +TER 18 Pu I 1 +HETATM 19 Ra Ra J 1 2.985 -2.604 0.852 1.00 0.00 Ra +TER 20 Ra J 1 +HETATM 21 RB RB K 1 6.082 0.809 -2.032 1.00 0.00 Rb +TER 22 RB K 1 +ENDMDL +MODEL 5 +HETATM 1 MN MN A 1 -6.415 -0.983 -2.309 1.00 0.00 Mn +TER 2 MN A 1 +HETATM 3 NA NA B 1 -2.270 -4.113 -0.290 1.00 0.00 Na +TER 4 NA B 1 +HETATM 5 Nd Nd C 1 -3.008 1.781 2.357 1.00 0.00 Nd +TER 6 Nd C 1 +HETATM 7 NI NI D 1 -2.851 4.233 -2.415 1.00 0.00 Ni +TER 8 NI D 1 +HETATM 9 PB PB E 1 -0.016 -0.600 5.104 1.00 0.00 Pb +TER 10 PB E 1 +HETATM 11 PD PD F 1 -0.196 -0.440 -3.174 1.00 0.00 Pd +TER 12 PD F 1 +HETATM 13 PR PR G 1 0.243 -6.466 3.569 1.00 0.00 Pr +TER 14 PR G 1 +HETATM 15 PT PT H 1 3.015 4.850 -3.411 1.00 0.00 Pt +TER 16 PT H 1 +HETATM 17 Pu Pu I 1 1.742 2.103 1.437 1.00 0.00 Pu +TER 18 Pu I 1 +HETATM 19 Ra Ra J 1 2.948 -2.507 0.861 1.00 0.00 Ra +TER 20 Ra J 1 +HETATM 21 RB RB K 1 6.479 0.818 -1.872 1.00 0.00 Rb +TER 22 RB K 1 +ENDMDL +END diff --git a/amber/test/cases/ions.04/test.0.leap b/amber/test/cases/ions.04/test.0.leap new file mode 100644 index 00000000..5d866671 --- /dev/null +++ b/amber/test/cases/ions.04/test.0.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.1.leap b/amber/test/cases/ions.04/test.1.leap new file mode 100644 index 00000000..dcda119a --- /dev/null +++ b/amber/test/cases/ions.04/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.10.leap b/amber/test/cases/ions.04/test.10.leap new file mode 100644 index 00000000..8604086a --- /dev/null +++ b/amber/test/cases/ions.04/test.10.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.11.leap b/amber/test/cases/ions.04/test.11.leap new file mode 100644 index 00000000..1fa2b1cd --- /dev/null +++ b/amber/test/cases/ions.04/test.11.leap @@ -0,0 +1,18 @@ +source leaprc.water.tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.12.leap b/amber/test/cases/ions.04/test.12.leap new file mode 100644 index 00000000..4a65f175 --- /dev/null +++ b/amber/test/cases/ions.04/test.12.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.13.leap b/amber/test/cases/ions.04/test.13.leap new file mode 100644 index 00000000..b3b9ec14 --- /dev/null +++ b/amber/test/cases/ions.04/test.13.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.14.leap b/amber/test/cases/ions.04/test.14.leap new file mode 100644 index 00000000..32362bab --- /dev/null +++ b/amber/test/cases/ions.04/test.14.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.15.leap b/amber/test/cases/ions.04/test.15.leap new file mode 100644 index 00000000..49d62c09 --- /dev/null +++ b/amber/test/cases/ions.04/test.15.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.16.leap b/amber/test/cases/ions.04/test.16.leap new file mode 100644 index 00000000..fb357308 --- /dev/null +++ b/amber/test/cases/ions.04/test.16.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.2.leap b/amber/test/cases/ions.04/test.2.leap new file mode 100644 index 00000000..c1be081e --- /dev/null +++ b/amber/test/cases/ions.04/test.2.leap @@ -0,0 +1,18 @@ +source leaprc.water.opc3 +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.3.leap b/amber/test/cases/ions.04/test.3.leap new file mode 100644 index 00000000..a1581106 --- /dev/null +++ b/amber/test/cases/ions.04/test.3.leap @@ -0,0 +1,18 @@ +source leaprc.water.spce +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.4.leap b/amber/test/cases/ions.04/test.4.leap new file mode 100644 index 00000000..4f240fb0 --- /dev/null +++ b/amber/test/cases/ions.04/test.4.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_hfe_spce +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.5.leap b/amber/test/cases/ions.04/test.5.leap new file mode 100644 index 00000000..c12ef8c3 --- /dev/null +++ b/amber/test/cases/ions.04/test.5.leap @@ -0,0 +1,19 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_iod_spce +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.6.leap b/amber/test/cases/ions.04/test.6.leap new file mode 100644 index 00000000..7433c397 --- /dev/null +++ b/amber/test/cases/ions.04/test.6.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.7.leap b/amber/test/cases/ions.04/test.7.leap new file mode 100644 index 00000000..6dae4e2e --- /dev/null +++ b/amber/test/cases/ions.04/test.7.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.8.leap b/amber/test/cases/ions.04/test.8.leap new file mode 100644 index 00000000..63f46160 --- /dev/null +++ b/amber/test/cases/ions.04/test.8.leap @@ -0,0 +1,20 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.9.leap b/amber/test/cases/ions.04/test.9.leap new file mode 100644 index 00000000..b6ed563a --- /dev/null +++ b/amber/test/cases/ions.04/test.9.leap @@ -0,0 +1,19 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { Sn } +chain_2 = sequence { SR } +chain_3 = sequence { TB } +chain_4 = sequence { Th } +chain_5 = sequence { Tm } +chain_6 = sequence { U4+ } +chain_7 = sequence { V2+ } +chain_8 = sequence { Y } +chain_9 = sequence { YB2 } +chain_10 = sequence { ZN } +chain_11 = sequence { Zr } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.04/test.json b/amber/test/cases/ions.04/test.json new file mode 100644 index 00000000..f5d94a04 --- /dev/null +++ b/amber/test/cases/ions.04/test.json @@ -0,0 +1,172 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ], + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ], + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ], + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_hfe_spce" + ], + [ + "spce_standard.xml", + "spce_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_iod_spce" + ], + [ + "spce_standard.xml", + "spce_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_IOD_multivalent.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/ions.04/test.pdb b/amber/test/cases/ions.04/test.pdb new file mode 100644 index 00000000..e5a74a3f --- /dev/null +++ b/amber/test/cases/ions.04/test.pdb @@ -0,0 +1,122 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 Sn Sn A 1 -4.512 -0.733 2.713 1.00 0.00 Sn +TER 2 Sn A 1 +HETATM 3 SR SR B 1 -4.260 0.878 -3.074 1.00 0.00 Sr +TER 4 SR B 1 +HETATM 5 TB TB C 1 -2.217 4.400 1.280 1.00 0.00 Tb +TER 6 TB C 1 +HETATM 7 Th Th D 1 -2.374 -4.365 -1.646 1.00 0.00 Th +TER 8 Th D 1 +HETATM 9 Tm Tm E 1 -0.038 -4.325 3.143 1.00 0.00 Tm +TER 10 Tm E 1 +HETATM 11 U U4+ F 1 0.418 4.091 -3.463 1.00 0.00 U +TER 12 U4+ F 1 +HETATM 13 V2+ V2+ G 1 3.057 -4.318 -0.978 1.00 0.00 V +TER 14 V2+ G 1 +HETATM 15 Y Y H 1 0.559 1.219 4.735 1.00 0.00 Y +TER 16 Y H 1 +HETATM 17 YB2 YB2 I 1 3.610 3.634 0.989 1.00 0.00 Yb +TER 18 YB2 I 1 +HETATM 19 ZN ZN J 1 0.470 -0.038 0.025 1.00 0.00 Zn +TER 20 ZN J 1 +HETATM 21 Zr Zr K 1 4.452 0.378 -3.502 1.00 0.00 Zr +TER 22 Zr K 1 +ENDMDL +MODEL 2 +HETATM 1 Sn Sn A 1 -4.994 -0.852 2.943 1.00 0.00 Sn +TER 2 Sn A 1 +HETATM 3 SR SR B 1 -4.311 0.958 -3.345 1.00 0.00 Sr +TER 4 SR B 1 +HETATM 5 TB TB C 1 -2.439 4.511 1.263 1.00 0.00 Tb +TER 6 TB C 1 +HETATM 7 Th Th D 1 -2.264 -4.386 -1.759 1.00 0.00 Th +TER 8 Th D 1 +HETATM 9 Tm Tm E 1 -0.340 -4.484 2.989 1.00 0.00 Tm +TER 10 Tm E 1 +HETATM 11 U U4+ F 1 0.344 4.133 -3.427 1.00 0.00 U +TER 12 U4+ F 1 +HETATM 13 V2+ V2+ G 1 2.728 -4.097 -0.891 1.00 0.00 V +TER 14 V2+ G 1 +HETATM 15 Y Y H 1 0.585 1.323 4.670 1.00 0.00 Y +TER 16 Y H 1 +HETATM 17 YB2 YB2 I 1 3.661 3.387 0.962 1.00 0.00 Yb +TER 18 YB2 I 1 +HETATM 19 ZN ZN J 1 0.483 0.023 0.255 1.00 0.00 Zn +TER 20 ZN J 1 +HETATM 21 Zr Zr K 1 4.654 0.323 -3.314 1.00 0.00 Zr +TER 22 Zr K 1 +ENDMDL +MODEL 3 +HETATM 1 Sn Sn A 1 -5.212 -1.020 3.079 1.00 0.00 Sn +TER 2 Sn A 1 +HETATM 3 SR SR B 1 -4.254 1.100 -3.575 1.00 0.00 Sr +TER 4 SR B 1 +HETATM 5 TB TB C 1 -2.662 4.592 1.201 1.00 0.00 Tb +TER 6 TB C 1 +HETATM 7 Th Th D 1 -2.250 -4.433 -1.898 1.00 0.00 Th +TER 8 Th D 1 +HETATM 9 Tm Tm E 1 -0.609 -4.573 2.878 1.00 0.00 Tm +TER 10 Tm E 1 +HETATM 11 U U4+ F 1 0.245 4.184 -3.311 1.00 0.00 U +TER 12 U4+ F 1 +HETATM 13 V2+ V2+ G 1 2.642 -3.887 -0.967 1.00 0.00 V +TER 14 V2+ G 1 +HETATM 15 Y Y H 1 0.624 1.426 4.863 1.00 0.00 Y +TER 16 Y H 1 +HETATM 17 YB2 YB2 I 1 3.768 3.207 0.982 1.00 0.00 Yb +TER 18 YB2 I 1 +HETATM 19 ZN ZN J 1 0.364 0.018 0.046 1.00 0.00 Zn +TER 20 ZN J 1 +HETATM 21 Zr Zr K 1 4.761 0.255 -3.202 1.00 0.00 Zr +TER 22 Zr K 1 +ENDMDL +MODEL 4 +HETATM 1 Sn Sn A 1 -5.382 -1.153 3.114 1.00 0.00 Sn +TER 2 Sn A 1 +HETATM 3 SR SR B 1 -4.200 1.072 -3.776 1.00 0.00 Sr +TER 4 SR B 1 +HETATM 5 TB TB C 1 -2.866 4.726 1.246 1.00 0.00 Tb +TER 6 TB C 1 +HETATM 7 Th Th D 1 -2.338 -4.545 -1.978 1.00 0.00 Th +TER 8 Th D 1 +HETATM 9 Tm Tm E 1 -0.872 -4.551 2.868 1.00 0.00 Tm +TER 10 Tm E 1 +HETATM 11 U U4+ F 1 0.234 4.202 -3.249 1.00 0.00 U +TER 12 U4+ F 1 +HETATM 13 V2+ V2+ G 1 2.767 -3.960 -1.280 1.00 0.00 V +TER 14 V2+ G 1 +HETATM 15 Y Y H 1 0.701 1.475 5.030 1.00 0.00 Y +TER 16 Y H 1 +HETATM 17 YB2 YB2 I 1 3.770 3.055 1.018 1.00 0.00 Yb +TER 18 YB2 I 1 +HETATM 19 ZN ZN J 1 -0.061 -0.016 -0.193 1.00 0.00 Zn +TER 20 ZN J 1 +HETATM 21 Zr Zr K 1 4.795 0.254 -3.195 1.00 0.00 Zr +TER 22 Zr K 1 +ENDMDL +MODEL 5 +HETATM 1 Sn Sn A 1 -5.671 -1.336 3.110 1.00 0.00 Sn +TER 2 Sn A 1 +HETATM 3 SR SR B 1 -4.192 0.928 -4.055 1.00 0.00 Sr +TER 4 SR B 1 +HETATM 5 TB TB C 1 -3.064 4.668 1.376 1.00 0.00 Tb +TER 6 TB C 1 +HETATM 7 Th Th D 1 -2.441 -4.699 -1.957 1.00 0.00 Th +TER 8 Th D 1 +HETATM 9 Tm Tm E 1 -1.101 -4.493 2.753 1.00 0.00 Tm +TER 10 Tm E 1 +HETATM 11 U U4+ F 1 0.153 4.215 -3.158 1.00 0.00 U +TER 12 U4+ F 1 +HETATM 13 V2+ V2+ G 1 3.224 -4.402 -1.451 1.00 0.00 V +TER 14 V2+ G 1 +HETATM 15 Y Y H 1 0.743 1.595 5.024 1.00 0.00 Y +TER 16 Y H 1 +HETATM 17 YB2 YB2 I 1 3.747 2.946 0.981 1.00 0.00 Yb +TER 18 YB2 I 1 +HETATM 19 ZN ZN J 1 -0.467 -0.142 -0.181 1.00 0.00 Zn +TER 20 ZN J 1 +HETATM 21 Zr Zr K 1 4.825 0.127 -3.175 1.00 0.00 Zr +TER 22 Zr K 1 +ENDMDL +END diff --git a/amber/test/cases/ions.05/test.0.leap b/amber/test/cases/ions.05/test.0.leap new file mode 100644 index 00000000..a0d5a3fd --- /dev/null +++ b/amber/test/cases/ions.05/test.0.leap @@ -0,0 +1,20 @@ +source leaprc.water.tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.1.leap b/amber/test/cases/ions.05/test.1.leap new file mode 100644 index 00000000..21d0f270 --- /dev/null +++ b/amber/test/cases/ions.05/test.1.leap @@ -0,0 +1,20 @@ +source leaprc.water.opc +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.10.leap b/amber/test/cases/ions.05/test.10.leap new file mode 100644 index 00000000..02e9fa07 --- /dev/null +++ b/amber/test/cases/ions.05/test.10.leap @@ -0,0 +1,21 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.11.leap b/amber/test/cases/ions.05/test.11.leap new file mode 100644 index 00000000..93e4a35a --- /dev/null +++ b/amber/test/cases/ions.05/test.11.leap @@ -0,0 +1,20 @@ +source leaprc.water.tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.12.leap b/amber/test/cases/ions.05/test.12.leap new file mode 100644 index 00000000..21c267d1 --- /dev/null +++ b/amber/test/cases/ions.05/test.12.leap @@ -0,0 +1,21 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.13.leap b/amber/test/cases/ions.05/test.13.leap new file mode 100644 index 00000000..d6b7c9ee --- /dev/null +++ b/amber/test/cases/ions.05/test.13.leap @@ -0,0 +1,21 @@ +source leaprc.water.tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.14.leap b/amber/test/cases/ions.05/test.14.leap new file mode 100644 index 00000000..d1a0edb7 --- /dev/null +++ b/amber/test/cases/ions.05/test.14.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.15.leap b/amber/test/cases/ions.05/test.15.leap new file mode 100644 index 00000000..8d42eb6a --- /dev/null +++ b/amber/test/cases/ions.05/test.15.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_hfe_tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.16.leap b/amber/test/cases/ions.05/test.16.leap new file mode 100644 index 00000000..8057abe2 --- /dev/null +++ b/amber/test/cases/ions.05/test.16.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_iod_tip4pew +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.2.leap b/amber/test/cases/ions.05/test.2.leap new file mode 100644 index 00000000..f8172eea --- /dev/null +++ b/amber/test/cases/ions.05/test.2.leap @@ -0,0 +1,20 @@ +source leaprc.water.opc3 +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.3.leap b/amber/test/cases/ions.05/test.3.leap new file mode 100644 index 00000000..1d9b31d4 --- /dev/null +++ b/amber/test/cases/ions.05/test.3.leap @@ -0,0 +1,20 @@ +source leaprc.water.spce +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.4.leap b/amber/test/cases/ions.05/test.4.leap new file mode 100644 index 00000000..4367ab6d --- /dev/null +++ b/amber/test/cases/ions.05/test.4.leap @@ -0,0 +1,21 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_hfe_spce +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.5.leap b/amber/test/cases/ions.05/test.5.leap new file mode 100644 index 00000000..f0c5e8f5 --- /dev/null +++ b/amber/test/cases/ions.05/test.5.leap @@ -0,0 +1,21 @@ +source leaprc.water.spce +loadAmberParams frcmod.ions234lm_iod_spce +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.6.leap b/amber/test/cases/ions.05/test.6.leap new file mode 100644 index 00000000..f37ee256 --- /dev/null +++ b/amber/test/cases/ions.05/test.6.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.7.leap b/amber/test/cases/ions.05/test.7.leap new file mode 100644 index 00000000..2b37d08c --- /dev/null +++ b/amber/test/cases/ions.05/test.7.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.8.leap b/amber/test/cases/ions.05/test.8.leap new file mode 100644 index 00000000..58b8aa02 --- /dev/null +++ b/amber/test/cases/ions.05/test.8.leap @@ -0,0 +1,22 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_iod_tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.9.leap b/amber/test/cases/ions.05/test.9.leap new file mode 100644 index 00000000..0935d824 --- /dev/null +++ b/amber/test/cases/ions.05/test.9.leap @@ -0,0 +1,21 @@ +source leaprc.water.tip3p +loadAmberParams frcmod.ions234lm_hfe_tip3p +chain_1 = sequence { Ag } +chain_2 = sequence { CE } +chain_3 = sequence { Ce } +chain_4 = sequence { Cr } +chain_5 = sequence { CR } +chain_6 = sequence { CU } +chain_7 = sequence { EU } +chain_8 = sequence { EU3 } +chain_9 = sequence { FE2 } +chain_10 = sequence { FE } +chain_11 = sequence { Sm } +chain_12 = sequence { SM } +chain_13 = sequence { Tl } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 chain_10 chain_11 chain_12 chain_13 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/ions.05/test.json b/amber/test/cases/ions.05/test.json new file mode 100644 index 00000000..799b8908 --- /dev/null +++ b/amber/test/cases/ions.05/test.json @@ -0,0 +1,186 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ], + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ], + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ], + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_hfe_spce" + ], + [ + "spce_standard.xml", + "spce_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.spce", + "frcmod.ions234lm_iod_spce" + ], + [ + "spce_standard.xml", + "spce_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3pfb_standard.xml", + "tip3pfb_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_hfe_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip3p", + "frcmod.ions234lm_iod_tip3p" + ], + [ + "tip3p_standard.xml", + "tip3p_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pew_standard.xml", + "tip4pew_IOD_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_hfe_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_HFE_multivalent.xml" + ] + ], + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_iod_tip4pew" + ], + [ + "tip4pfb_standard.xml", + "tip4pfb_IOD_multivalent.xml" + ] + ] + ], + "template_list": [ + "Ag", + "CE", + "Ce", + "Cr", + "CR", + "CU", + "EU", + "EU3", + "FE2", + "FE", + "Sm", + "SM", + "Tl" + ], + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/ions.05/test.pdb b/amber/test/cases/ions.05/test.pdb new file mode 100644 index 00000000..a04508b1 --- /dev/null +++ b/amber/test/cases/ions.05/test.pdb @@ -0,0 +1,142 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 Ag Ag A 1 -5.506 -1.596 -0.914 1.00 0.00 Ag +TER 2 Ag A 1 +HETATM 3 CE CE B 1 -4.340 3.574 0.776 1.00 0.00 Ce +TER 4 CE B 1 +HETATM 5 Ce Ce C 1 -1.664 -3.148 -4.711 1.00 0.00 Ce +TER 6 Ce C 1 +HETATM 7 Cr Cr D 1 -0.491 0.444 -0.320 1.00 0.00 Cr +TER 8 Cr D 1 +HETATM 9 CR CR E 1 -3.479 -0.464 3.408 1.00 0.00 Cr +TER 10 CR E 1 +HETATM 11 CU CU F 1 0.304 5.651 -1.536 1.00 0.00 Cu +TER 12 CU F 1 +HETATM 13 EU EU G 1 0.770 -2.247 6.337 1.00 0.00 Eu +TER 14 EU G 1 +HETATM 15 EU3 EU3 H 1 -0.606 -4.594 0.951 1.00 0.00 Eu +TER 16 EU3 H 1 +HETATM 17 FE2 FE2 I 1 1.299 1.719 -5.394 1.00 0.00 Fe +TER 18 FE2 I 1 +HETATM 19 FE FE J 1 0.879 2.603 3.753 1.00 0.00 Fe +TER 20 FE J 1 +HETATM 21 Sm Sm K 1 3.894 -1.481 2.063 1.00 0.00 Sm +TER 22 Sm K 1 +HETATM 23 SM SM L 1 3.427 -2.834 -2.968 1.00 0.00 Sm +TER 24 SM L 1 +HETATM 25 Tl Tl M 1 4.774 2.511 -1.156 1.00 0.00 Tl +TER 26 Tl M 1 +ENDMDL +MODEL 2 +HETATM 1 Ag Ag A 1 -5.506 -1.679 -0.734 1.00 0.00 Ag +TER 2 Ag A 1 +HETATM 3 CE CE B 1 -4.560 3.465 0.934 1.00 0.00 Ce +TER 4 CE B 1 +HETATM 5 Ce Ce C 1 -1.736 -3.167 -4.812 1.00 0.00 Ce +TER 6 Ce C 1 +HETATM 7 Cr Cr D 1 -0.538 0.442 -0.142 1.00 0.00 Cr +TER 8 Cr D 1 +HETATM 9 CR CR E 1 -3.575 -0.487 3.325 1.00 0.00 Cr +TER 10 CR E 1 +HETATM 11 CU CU F 1 0.374 5.862 -1.532 1.00 0.00 Cu +TER 12 CU F 1 +HETATM 13 EU EU G 1 0.716 -2.248 6.290 1.00 0.00 Eu +TER 14 EU G 1 +HETATM 15 EU3 EU3 H 1 -0.671 -4.699 0.882 1.00 0.00 Eu +TER 16 EU3 H 1 +HETATM 17 FE2 FE2 I 1 1.313 1.794 -5.081 1.00 0.00 Fe +TER 18 FE2 I 1 +HETATM 19 FE FE J 1 0.870 2.237 3.927 1.00 0.00 Fe +TER 20 FE J 1 +HETATM 21 Sm Sm K 1 3.967 -1.514 2.008 1.00 0.00 Sm +TER 22 Sm K 1 +HETATM 23 SM SM L 1 3.461 -2.970 -2.935 1.00 0.00 Sm +TER 24 SM L 1 +HETATM 25 Tl Tl M 1 4.926 2.534 -1.147 1.00 0.00 Tl +TER 26 Tl M 1 +ENDMDL +MODEL 3 +HETATM 1 Ag Ag A 1 -5.608 -1.807 -0.807 1.00 0.00 Ag +TER 2 Ag A 1 +HETATM 3 CE CE B 1 -4.653 3.464 0.748 1.00 0.00 Ce +TER 4 CE B 1 +HETATM 5 Ce Ce C 1 -1.798 -3.318 -4.871 1.00 0.00 Ce +TER 6 Ce C 1 +HETATM 7 Cr Cr D 1 -0.472 0.355 -0.195 1.00 0.00 Cr +TER 8 Cr D 1 +HETATM 9 CR CR E 1 -3.601 -0.754 3.452 1.00 0.00 Cr +TER 10 CR E 1 +HETATM 11 CU CU F 1 0.472 6.217 -1.500 1.00 0.00 Cu +TER 12 CU F 1 +HETATM 13 EU EU G 1 0.707 -2.231 6.296 1.00 0.00 Eu +TER 14 EU G 1 +HETATM 15 EU3 EU3 H 1 -0.687 -4.770 0.738 1.00 0.00 Eu +TER 16 EU3 H 1 +HETATM 17 FE2 FE2 I 1 1.103 1.962 -4.754 1.00 0.00 Fe +TER 18 FE2 I 1 +HETATM 19 FE FE J 1 0.943 2.072 4.055 1.00 0.00 Fe +TER 20 FE J 1 +HETATM 21 Sm Sm K 1 4.151 -1.547 1.928 1.00 0.00 Sm +TER 22 Sm K 1 +HETATM 23 SM SM L 1 3.395 -3.053 -3.050 1.00 0.00 Sm +TER 24 SM L 1 +HETATM 25 Tl Tl M 1 5.108 2.527 -1.131 1.00 0.00 Tl +TER 26 Tl M 1 +ENDMDL +MODEL 4 +HETATM 1 Ag Ag A 1 -5.841 -1.828 -0.919 1.00 0.00 Ag +TER 2 Ag A 1 +HETATM 3 CE CE B 1 -4.820 3.572 0.498 1.00 0.00 Ce +TER 4 CE B 1 +HETATM 5 Ce Ce C 1 -1.836 -3.518 -4.852 1.00 0.00 Ce +TER 6 Ce C 1 +HETATM 7 Cr Cr D 1 -0.504 0.266 -0.389 1.00 0.00 Cr +TER 8 Cr D 1 +HETATM 9 CR CR E 1 -3.913 -0.816 3.693 1.00 0.00 Cr +TER 10 CR E 1 +HETATM 11 CU CU F 1 0.716 6.487 -1.651 1.00 0.00 Cu +TER 12 CU F 1 +HETATM 13 EU EU G 1 0.687 -2.294 6.268 1.00 0.00 Eu +TER 14 EU G 1 +HETATM 15 EU3 EU3 H 1 -0.808 -4.748 0.502 1.00 0.00 Eu +TER 16 EU3 H 1 +HETATM 17 FE2 FE2 I 1 0.928 2.176 -4.724 1.00 0.00 Fe +TER 18 FE2 I 1 +HETATM 19 FE FE J 1 1.091 1.946 3.912 1.00 0.00 Fe +TER 20 FE J 1 +HETATM 21 Sm Sm K 1 4.341 -1.533 1.947 1.00 0.00 Sm +TER 22 Sm K 1 +HETATM 23 SM SM L 1 3.274 -3.156 -3.056 1.00 0.00 Sm +TER 24 SM L 1 +HETATM 25 Tl Tl M 1 5.117 2.571 -1.152 1.00 0.00 Tl +TER 26 Tl M 1 +ENDMDL +MODEL 5 +HETATM 1 Ag Ag A 1 -5.990 -1.780 -1.067 1.00 0.00 Ag +TER 2 Ag A 1 +HETATM 3 CE CE B 1 -4.889 3.667 0.220 1.00 0.00 Ce +TER 4 CE B 1 +HETATM 5 Ce Ce C 1 -1.865 -3.627 -4.859 1.00 0.00 Ce +TER 6 Ce C 1 +HETATM 7 Cr Cr D 1 -0.747 0.244 -0.502 1.00 0.00 Cr +TER 8 Cr D 1 +HETATM 9 CR CR E 1 -4.245 -0.644 3.833 1.00 0.00 Cr +TER 10 CR E 1 +HETATM 11 CU CU F 1 0.752 6.561 -1.814 1.00 0.00 Cu +TER 12 CU F 1 +HETATM 13 EU EU G 1 0.663 -2.488 6.225 1.00 0.00 Eu +TER 14 EU G 1 +HETATM 15 EU3 EU3 H 1 -1.049 -4.738 0.310 1.00 0.00 Eu +TER 16 EU3 H 1 +HETATM 17 FE2 FE2 I 1 0.847 2.142 -4.792 1.00 0.00 Fe +TER 18 FE2 I 1 +HETATM 19 FE FE J 1 1.161 1.861 3.774 1.00 0.00 Fe +TER 20 FE J 1 +HETATM 21 Sm Sm K 1 4.400 -1.559 1.888 1.00 0.00 Sm +TER 22 Sm K 1 +HETATM 23 SM SM L 1 3.186 -3.095 -2.940 1.00 0.00 Sm +TER 24 SM L 1 +HETATM 25 Tl Tl M 1 5.179 2.582 -1.189 1.00 0.00 Tl +TER 26 Tl M 1 +ENDMDL +END diff --git a/amber/test/cases/lipid.01/test.json b/amber/test/cases/lipid.01/test.json index 97a49399..0784201e 100644 --- a/amber/test/cases/lipid.01/test.json +++ b/amber/test/cases/lipid.01/test.json @@ -1,18 +1,22 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.lipid17" + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] ], [ - "lipid17.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] ], - [ - [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.01/test.pdb b/amber/test/cases/lipid.01/test.pdb index 6872732d..5d13c495 100644 --- a/amber/test/cases/lipid.01/test.pdb +++ b/amber/test/cases/lipid.01/test.pdb @@ -1,762 +1,762 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C1 CHL A 1 3.801 0.450 -5.013 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.486 1.229 -5.705 1.00 0.00 H -HETATM 3 H12 CHL A 1 3.429 -0.382 -5.319 1.00 0.00 H -HETATM 4 C2 CHL A 1 5.357 0.518 -5.066 1.00 0.00 C -HETATM 5 H21 CHL A 1 5.842 -0.290 -4.567 1.00 0.00 H -HETATM 6 H22 CHL A 1 5.622 0.327 -6.061 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.840 1.961 -4.595 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.251 2.700 -5.169 1.00 0.00 H -HETATM 9 C4 CHL A 1 5.314 2.262 -3.111 1.00 0.00 C -HETATM 10 H41 CHL A 1 5.789 1.648 -2.401 1.00 0.00 H -HETATM 11 H42 CHL A 1 5.545 3.306 -2.931 1.00 0.00 H -HETATM 12 C5 CHL A 1 3.800 2.014 -2.955 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.958 3.055 -2.539 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.373 3.908 -2.134 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.491 2.984 -2.355 1.00 0.00 C -HETATM 16 H71 CHL A 1 1.332 3.497 -1.468 1.00 0.00 H -HETATM 17 H72 CHL A 1 0.942 3.357 -3.357 1.00 0.00 H -HETATM 18 C8 CHL A 1 1.040 1.514 -2.238 1.00 0.00 C -HETATM 19 H81 CHL A 1 1.557 1.156 -1.215 1.00 0.00 H -HETATM 20 C9 CHL A 1 1.669 0.826 -3.591 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.279 1.362 -4.538 1.00 0.00 H -HETATM 22 C10 CHL A 1 3.289 0.719 -3.529 1.00 0.00 C -HETATM 23 C11 CHL A 1 0.970 -0.547 -3.863 1.00 0.00 C -HETATM 24 H111 CHL A 1 1.126 -0.902 -5.024 1.00 0.00 H -HETATM 25 H112 CHL A 1 1.450 -1.419 -3.267 1.00 0.00 H -HETATM 26 C12 CHL A 1 -0.439 -0.646 -3.495 1.00 0.00 C -HETATM 27 H121 CHL A 1 -1.029 -0.170 -4.167 1.00 0.00 H -HETATM 28 H122 CHL A 1 -0.790 -1.699 -3.329 1.00 0.00 H -HETATM 29 C13 CHL A 1 -0.931 0.022 -2.181 1.00 0.00 C -HETATM 30 C14 CHL A 1 -0.408 1.482 -2.283 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.759 2.111 -3.083 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.272 2.278 -1.213 1.00 0.00 C -HETATM 33 H151 CHL A 1 -0.949 2.041 -0.271 1.00 0.00 H -HETATM 34 H152 CHL A 1 -1.568 3.366 -1.516 1.00 0.00 H -HETATM 35 C16 CHL A 1 -2.554 1.546 -1.275 1.00 0.00 C -HETATM 36 H161 CHL A 1 -2.629 1.236 -0.153 1.00 0.00 H -HETATM 37 H162 CHL A 1 -3.273 2.212 -1.670 1.00 0.00 H -HETATM 38 C17 CHL A 1 -2.475 0.283 -2.171 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.847 0.569 -3.076 1.00 0.00 H -HETATM 40 C18 CHL A 1 -0.465 -0.853 -1.020 1.00 0.00 C -HETATM 41 H181 CHL A 1 -0.606 -0.264 -0.099 1.00 0.00 H -HETATM 42 H182 CHL A 1 0.668 -1.073 -1.017 1.00 0.00 H -HETATM 43 H183 CHL A 1 -0.887 -1.693 -0.773 1.00 0.00 H -HETATM 44 C19 CHL A 1 3.686 -0.441 -2.532 1.00 0.00 C -HETATM 45 H191 CHL A 1 4.654 -0.326 -2.317 1.00 0.00 H -HETATM 46 H192 CHL A 1 3.415 -1.376 -3.040 1.00 0.00 H -HETATM 47 H193 CHL A 1 2.973 -0.343 -1.755 1.00 0.00 H -HETATM 48 C20 CHL A 1 -3.462 -0.791 -1.504 1.00 0.00 C -HETATM 49 H201 CHL A 1 -2.937 -1.291 -0.649 1.00 0.00 H -HETATM 50 C21 CHL A 1 -3.459 -1.973 -2.452 1.00 0.00 C -HETATM 51 H211 CHL A 1 -4.351 -2.518 -2.411 1.00 0.00 H -HETATM 52 H212 CHL A 1 -2.588 -2.577 -2.268 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.500 -1.491 -3.441 1.00 0.00 H -HETATM 54 C22 CHL A 1 -4.811 -0.196 -1.214 1.00 0.00 C -HETATM 55 H221 CHL A 1 -5.453 -0.933 -0.773 1.00 0.00 H -HETATM 56 H222 CHL A 1 -4.861 0.686 -0.557 1.00 0.00 H -HETATM 57 C23 CHL A 1 -5.647 0.102 -2.415 1.00 0.00 C -HETATM 58 H231 CHL A 1 -5.158 0.770 -2.993 1.00 0.00 H -HETATM 59 H232 CHL A 1 -5.807 -0.816 -2.913 1.00 0.00 H -HETATM 60 C24 CHL A 1 -6.956 0.759 -2.004 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.744 1.886 -1.695 1.00 0.00 H -HETATM 62 H242 CHL A 1 -7.632 1.131 -2.779 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.852 -0.042 -1.140 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.417 -0.199 -0.138 1.00 0.00 H -HETATM 65 C26 CHL A 1 -8.365 -1.439 -1.564 1.00 0.00 C -HETATM 66 H261 CHL A 1 -9.090 -1.930 -0.845 1.00 0.00 H -HETATM 67 H262 CHL A 1 -7.688 -2.204 -1.594 1.00 0.00 H -HETATM 68 H263 CHL A 1 -8.756 -1.275 -2.570 1.00 0.00 H -HETATM 69 C27 CHL A 1 -9.133 0.822 -0.811 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.737 1.517 -0.417 1.00 0.00 H -HETATM 71 H272 CHL A 1 -9.883 0.456 -0.234 1.00 0.00 H -HETATM 72 H273 CHL A 1 -9.788 1.090 -1.684 1.00 0.00 H -HETATM 73 O1 CHL A 1 7.257 2.027 -4.663 1.00 0.00 O -HETATM 74 HO1 CHL A 1 7.375 1.121 -4.569 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.883 -0.906 4.087 1.00 0.00 C +HETATM 2 H11 CHL A 1 2.765 -1.038 2.995 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.421 -1.775 4.614 1.00 0.00 H +HETATM 4 C2 CHL A 1 4.396 -0.911 4.399 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.687 -1.089 5.451 1.00 0.00 H +HETATM 6 H22 CHL A 1 4.696 -1.829 3.813 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.102 0.281 3.745 1.00 0.00 C +HETATM 8 H31 CHL A 1 4.954 0.392 2.710 1.00 0.00 H +HETATM 9 C4 CHL A 1 4.558 1.602 4.408 1.00 0.00 C +HETATM 10 H41 CHL A 1 4.630 1.576 5.503 1.00 0.00 H +HETATM 11 H42 CHL A 1 5.079 2.422 3.925 1.00 0.00 H +HETATM 12 C5 CHL A 1 3.068 1.652 4.125 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.557 2.710 3.523 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.266 3.537 3.305 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.095 2.879 3.100 1.00 0.00 C +HETATM 16 H71 CHL A 1 0.785 3.808 3.476 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.036 2.940 2.015 1.00 0.00 H +HETATM 18 C8 CHL A 1 0.129 1.807 3.585 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.154 2.046 4.571 1.00 0.00 H +HETATM 20 C9 CHL A 1 0.842 0.414 3.667 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.097 0.128 2.576 1.00 0.00 H +HETATM 22 C10 CHL A 1 2.204 0.443 4.466 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.125 -0.730 4.025 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.353 -1.741 3.848 1.00 0.00 H +HETATM 25 H112 CHL A 1 -0.446 -0.735 5.039 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.427 -0.716 3.149 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.087 -1.039 2.161 1.00 0.00 H +HETATM 28 H122 CHL A 1 -2.096 -1.514 3.453 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.143 0.641 3.047 1.00 0.00 C +HETATM 30 C14 CHL A 1 -1.053 1.713 2.675 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.656 1.388 1.750 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.864 2.919 2.352 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.157 3.410 3.259 1.00 0.00 H +HETATM 34 H152 CHL A 1 -1.322 3.532 1.631 1.00 0.00 H +HETATM 35 C16 CHL A 1 -3.178 2.343 1.659 1.00 0.00 C +HETATM 36 H161 CHL A 1 -3.957 2.757 2.156 1.00 0.00 H +HETATM 37 H162 CHL A 1 -3.213 2.645 0.648 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.065 0.801 1.789 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.524 0.425 0.912 1.00 0.00 H +HETATM 40 C18 CHL A 1 -2.999 0.859 4.407 1.00 0.00 C +HETATM 41 H181 CHL A 1 -3.587 1.742 4.411 1.00 0.00 H +HETATM 42 H182 CHL A 1 -2.314 0.765 5.231 1.00 0.00 H +HETATM 43 H183 CHL A 1 -3.704 0.037 4.529 1.00 0.00 H +HETATM 44 C19 CHL A 1 1.986 0.568 5.940 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.397 1.447 6.245 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.036 0.639 6.417 1.00 0.00 H +HETATM 47 H193 CHL A 1 1.562 -0.357 6.371 1.00 0.00 H +HETATM 48 C20 CHL A 1 -4.400 0.029 1.740 1.00 0.00 C +HETATM 49 H201 CHL A 1 -5.044 0.131 2.551 1.00 0.00 H +HETATM 50 C21 CHL A 1 -4.234 -1.514 1.586 1.00 0.00 C +HETATM 51 H211 CHL A 1 -5.188 -2.001 1.334 1.00 0.00 H +HETATM 52 H212 CHL A 1 -4.031 -2.048 2.516 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.542 -1.699 0.771 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.345 0.570 0.590 1.00 0.00 C +HETATM 55 H221 CHL A 1 -6.218 0.062 0.761 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.708 1.592 0.746 1.00 0.00 H +HETATM 57 C23 CHL A 1 -4.734 0.416 -0.793 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.123 1.319 -0.964 1.00 0.00 H +HETATM 59 H232 CHL A 1 -4.020 -0.378 -0.883 1.00 0.00 H +HETATM 60 C24 CHL A 1 -5.826 0.363 -1.900 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.440 1.247 -1.930 1.00 0.00 H +HETATM 62 H242 CHL A 1 -5.353 0.373 -2.818 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.725 -0.867 -1.973 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.311 -0.936 -1.045 1.00 0.00 H +HETATM 65 C26 CHL A 1 -6.016 -2.204 -2.067 1.00 0.00 C +HETATM 66 H261 CHL A 1 -5.409 -2.363 -1.216 1.00 0.00 H +HETATM 67 H262 CHL A 1 -5.364 -2.347 -2.906 1.00 0.00 H +HETATM 68 H263 CHL A 1 -6.754 -2.990 -2.038 1.00 0.00 H +HETATM 69 C27 CHL A 1 -7.769 -0.783 -3.107 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.395 0.073 -3.140 1.00 0.00 H +HETATM 71 H272 CHL A 1 -8.462 -1.614 -3.160 1.00 0.00 H +HETATM 72 H273 CHL A 1 -7.289 -0.924 -4.080 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.511 0.195 4.038 1.00 0.00 O +HETATM 74 HO1 CHL A 1 6.554 -0.102 5.015 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 4.389 -2.684 1.300 1.00 0.00 C -HETATM 77 H11 CHL B 1 4.114 -2.505 0.272 1.00 0.00 H -HETATM 78 H12 CHL B 1 3.885 -3.455 1.782 1.00 0.00 H -HETATM 79 C2 CHL B 1 5.843 -3.043 1.188 1.00 0.00 C -HETATM 80 H21 CHL B 1 6.318 -3.322 2.146 1.00 0.00 H -HETATM 81 H22 CHL B 1 5.745 -3.921 0.653 1.00 0.00 H -HETATM 82 C3 CHL B 1 6.608 -1.990 0.530 1.00 0.00 C -HETATM 83 H31 CHL B 1 6.339 -1.820 -0.477 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.572 -0.676 1.293 1.00 0.00 C -HETATM 85 H41 CHL B 1 7.142 -0.742 2.137 1.00 0.00 H -HETATM 86 H42 CHL B 1 7.200 -0.056 0.676 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.101 -0.321 1.565 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.674 0.939 1.165 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.351 1.743 0.678 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.253 1.422 1.397 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.285 2.333 2.050 1.00 0.00 H -HETATM 92 H72 CHL B 1 2.863 1.799 0.371 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.394 0.559 2.346 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.906 0.752 3.390 1.00 0.00 H -HETATM 95 C9 CHL B 1 2.601 -0.941 2.008 1.00 0.00 C -HETATM 96 H91 CHL B 1 2.411 -0.890 1.058 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.184 -1.326 2.166 1.00 0.00 C -HETATM 98 C11 CHL B 1 1.582 -1.913 2.788 1.00 0.00 C -HETATM 99 H111 CHL B 1 1.463 -2.854 2.437 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.095 -2.032 3.833 1.00 0.00 H -HETATM 101 C12 CHL B 1 0.223 -1.356 3.041 1.00 0.00 C -HETATM 102 H121 CHL B 1 -0.320 -1.416 2.122 1.00 0.00 H -HETATM 103 H122 CHL B 1 -0.115 -1.965 3.795 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.189 0.159 3.468 1.00 0.00 C -HETATM 105 C14 CHL B 1 0.998 0.901 2.457 1.00 0.00 C -HETATM 106 H141 CHL B 1 0.595 0.555 1.479 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.661 2.344 2.909 1.00 0.00 C -HETATM 108 H151 CHL B 1 1.107 2.573 3.811 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.974 3.309 2.287 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.922 2.333 3.030 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.043 3.160 3.918 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.462 2.650 2.201 1.00 0.00 H -HETATM 113 C17 CHL B 1 -1.203 0.811 3.346 1.00 0.00 C -HETATM 114 H171 CHL B 1 -1.510 0.301 2.392 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.615 0.177 4.994 1.00 0.00 C -HETATM 116 H181 CHL B 1 0.590 0.912 5.596 1.00 0.00 H -HETATM 117 H182 CHL B 1 1.667 -0.106 5.050 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.078 -0.504 5.631 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.625 -1.645 3.576 1.00 0.00 C -HETATM 120 H191 CHL B 1 5.694 -1.791 3.568 1.00 0.00 H -HETATM 121 H192 CHL B 1 4.183 -2.499 4.135 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.295 -0.945 4.246 1.00 0.00 H -HETATM 123 C20 CHL B 1 -2.296 0.601 4.615 1.00 0.00 C -HETATM 124 H201 CHL B 1 -1.988 1.153 5.390 1.00 0.00 H -HETATM 125 C21 CHL B 1 -2.455 -0.903 5.005 1.00 0.00 C -HETATM 126 H211 CHL B 1 -3.520 -1.118 5.288 1.00 0.00 H -HETATM 127 H212 CHL B 1 -1.921 -1.008 6.098 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.190 -1.605 4.354 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.666 1.256 4.186 1.00 0.00 C -HETATM 130 H221 CHL B 1 -4.493 1.205 4.973 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.565 2.386 4.310 1.00 0.00 H -HETATM 132 C23 CHL B 1 -4.195 1.159 2.767 1.00 0.00 C -HETATM 133 H231 CHL B 1 -4.079 2.032 2.129 1.00 0.00 H -HETATM 134 H232 CHL B 1 -3.715 0.379 2.183 1.00 0.00 H -HETATM 135 C24 CHL B 1 -5.599 0.650 2.669 1.00 0.00 C -HETATM 136 H241 CHL B 1 -6.116 1.330 3.177 1.00 0.00 H -HETATM 137 H242 CHL B 1 -6.263 0.851 1.699 1.00 0.00 H -HETATM 138 C25 CHL B 1 -5.869 -0.805 3.203 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.533 -0.858 4.280 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.046 -1.898 2.444 1.00 0.00 C -HETATM 141 H261 CHL B 1 -5.270 -2.888 2.904 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.019 -1.768 2.412 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.342 -2.073 1.420 1.00 0.00 H -HETATM 144 C27 CHL B 1 -7.430 -1.138 3.087 1.00 0.00 C -HETATM 145 H271 CHL B 1 -7.729 -0.350 3.857 1.00 0.00 H -HETATM 146 H272 CHL B 1 -7.535 -2.148 3.583 1.00 0.00 H -HETATM 147 H273 CHL B 1 -8.050 -0.980 2.271 1.00 0.00 H -HETATM 148 O1 CHL B 1 7.942 -2.433 0.247 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.327 -2.745 1.111 1.00 0.00 H +HETATM 76 C1 CHL B 1 6.448 -1.116 -1.319 1.00 0.00 C +HETATM 77 H11 CHL B 1 6.655 -0.484 -2.133 1.00 0.00 H +HETATM 78 H12 CHL B 1 6.253 -2.055 -1.715 1.00 0.00 H +HETATM 79 C2 CHL B 1 7.668 -1.287 -0.438 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.490 -1.996 0.346 1.00 0.00 H +HETATM 81 H22 CHL B 1 8.460 -1.749 -0.984 1.00 0.00 H +HETATM 82 C3 CHL B 1 8.168 0.068 0.064 1.00 0.00 C +HETATM 83 H31 CHL B 1 8.530 0.629 -0.724 1.00 0.00 H +HETATM 84 C4 CHL B 1 7.084 0.855 0.775 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.003 0.335 1.745 1.00 0.00 H +HETATM 86 H42 CHL B 1 7.398 1.934 1.021 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.710 0.846 0.109 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.998 1.973 0.016 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.352 2.917 0.466 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.625 2.032 -0.649 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.028 2.615 0.054 1.00 0.00 H +HETATM 92 H72 CHL B 1 3.625 2.608 -1.594 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.976 0.658 -0.757 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.784 0.315 0.245 1.00 0.00 H +HETATM 95 C9 CHL B 1 4.020 -0.287 -1.417 1.00 0.00 C +HETATM 96 H91 CHL B 1 4.303 0.303 -2.298 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.278 -0.505 -0.479 1.00 0.00 C +HETATM 98 C11 CHL B 1 3.353 -1.654 -1.891 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.006 -2.103 -2.612 1.00 0.00 H +HETATM 100 H112 CHL B 1 3.187 -2.455 -1.186 1.00 0.00 H +HETATM 101 C12 CHL B 1 1.941 -1.450 -2.576 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.074 -0.977 -3.547 1.00 0.00 H +HETATM 103 H122 CHL B 1 1.600 -2.406 -2.846 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.969 -0.608 -1.657 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.660 0.747 -1.560 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.908 1.085 -2.570 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.540 1.719 -0.986 1.00 0.00 C +HETATM 108 H151 CHL B 1 0.482 1.701 0.117 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.812 2.770 -1.289 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.704 1.212 -1.735 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.509 1.227 -1.027 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.979 1.903 -2.534 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.374 -0.166 -2.370 1.00 0.00 C +HETATM 114 H171 CHL B 1 -0.077 0.024 -3.442 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.656 -1.308 -0.293 1.00 0.00 C +HETATM 116 H181 CHL B 1 0.131 -0.638 0.403 1.00 0.00 H +HETATM 117 H182 CHL B 1 1.569 -1.608 0.238 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.041 -2.200 -0.494 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.962 -1.546 0.651 1.00 0.00 C +HETATM 120 H191 CHL B 1 4.058 -1.215 1.172 1.00 0.00 H +HETATM 121 H192 CHL B 1 5.637 -1.613 1.524 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.786 -2.556 0.253 1.00 0.00 H +HETATM 123 C20 CHL B 1 -1.551 -1.181 -2.470 1.00 0.00 C +HETATM 124 H201 CHL B 1 -1.886 -1.501 -1.536 1.00 0.00 H +HETATM 125 C21 CHL B 1 -1.158 -2.516 -3.175 1.00 0.00 C +HETATM 126 H211 CHL B 1 -0.404 -3.084 -2.677 1.00 0.00 H +HETATM 127 H212 CHL B 1 -0.885 -2.403 -4.238 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.068 -3.109 -3.137 1.00 0.00 H +HETATM 129 C22 CHL B 1 -2.731 -0.545 -3.227 1.00 0.00 C +HETATM 130 H221 CHL B 1 -3.513 -1.247 -3.169 1.00 0.00 H +HETATM 131 H222 CHL B 1 -2.890 0.365 -2.740 1.00 0.00 H +HETATM 132 C23 CHL B 1 -2.378 -0.131 -4.686 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.597 0.615 -4.644 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.981 -1.049 -5.236 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.549 0.433 -5.389 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.776 1.324 -4.840 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.203 0.757 -6.399 1.00 0.00 H +HETATM 138 C25 CHL B 1 -4.806 -0.427 -5.571 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.233 -0.706 -4.638 1.00 0.00 H +HETATM 140 C26 CHL B 1 -4.649 -1.763 -6.303 1.00 0.00 C +HETATM 141 H261 CHL B 1 -3.828 -2.375 -5.810 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.261 -1.568 -7.333 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.664 -2.319 -6.355 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.820 0.377 -6.276 1.00 0.00 C +HETATM 145 H271 CHL B 1 -6.386 0.870 -5.480 1.00 0.00 H +HETATM 146 H272 CHL B 1 -6.511 -0.222 -6.878 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.428 1.226 -6.844 1.00 0.00 H +HETATM 148 O1 CHL B 1 9.278 -0.164 0.916 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.917 -0.522 1.786 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 2 -HETATM 1 C1 CHL A 1 3.682 -0.241 -4.823 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.221 0.392 -5.612 1.00 0.00 H -HETATM 3 H12 CHL A 1 3.282 -1.188 -4.977 1.00 0.00 H -HETATM 4 C2 CHL A 1 5.189 -0.290 -5.135 1.00 0.00 C -HETATM 5 H21 CHL A 1 5.684 -1.030 -4.422 1.00 0.00 H -HETATM 6 H22 CHL A 1 5.392 -0.697 -6.152 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.811 1.136 -4.898 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.329 1.782 -5.614 1.00 0.00 H -HETATM 9 C4 CHL A 1 5.574 1.568 -3.441 1.00 0.00 C -HETATM 10 H41 CHL A 1 6.028 0.842 -2.738 1.00 0.00 H -HETATM 11 H42 CHL A 1 6.094 2.550 -3.180 1.00 0.00 H -HETATM 12 C5 CHL A 1 4.080 1.677 -3.237 1.00 0.00 C -HETATM 13 C6 CHL A 1 3.508 2.806 -2.893 1.00 0.00 C -HETATM 14 H61 CHL A 1 4.011 3.793 -2.934 1.00 0.00 H -HETATM 15 C7 CHL A 1 2.041 2.914 -2.492 1.00 0.00 C -HETATM 16 H71 CHL A 1 2.022 3.410 -1.614 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.611 3.474 -3.362 1.00 0.00 H -HETATM 18 C8 CHL A 1 1.454 1.453 -2.362 1.00 0.00 C -HETATM 19 H81 CHL A 1 1.765 0.979 -1.400 1.00 0.00 H -HETATM 20 C9 CHL A 1 1.849 0.523 -3.465 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.504 1.008 -4.336 1.00 0.00 H -HETATM 22 C10 CHL A 1 3.372 0.328 -3.434 1.00 0.00 C -HETATM 23 C11 CHL A 1 1.048 -0.821 -3.488 1.00 0.00 C -HETATM 24 H111 CHL A 1 1.254 -1.378 -4.405 1.00 0.00 H -HETATM 25 H112 CHL A 1 1.226 -1.474 -2.556 1.00 0.00 H -HETATM 26 C12 CHL A 1 -0.483 -0.623 -3.343 1.00 0.00 C -HETATM 27 H121 CHL A 1 -0.827 -0.063 -4.179 1.00 0.00 H -HETATM 28 H122 CHL A 1 -1.014 -1.599 -3.447 1.00 0.00 H -HETATM 29 C13 CHL A 1 -0.821 0.166 -2.018 1.00 0.00 C -HETATM 30 C14 CHL A 1 -0.050 1.543 -2.278 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.408 1.878 -3.263 1.00 0.00 H -HETATM 32 C15 CHL A 1 -0.689 2.498 -1.234 1.00 0.00 C -HETATM 33 H151 CHL A 1 -0.325 2.325 -0.236 1.00 0.00 H -HETATM 34 H152 CHL A 1 -0.523 3.590 -1.404 1.00 0.00 H -HETATM 35 C16 CHL A 1 -2.185 1.997 -1.129 1.00 0.00 C -HETATM 36 H161 CHL A 1 -2.394 1.788 -0.055 1.00 0.00 H -HETATM 37 H162 CHL A 1 -2.938 2.729 -1.505 1.00 0.00 H -HETATM 38 C17 CHL A 1 -2.333 0.723 -2.013 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.589 1.039 -3.063 1.00 0.00 H -HETATM 40 C18 CHL A 1 -0.427 -0.588 -0.722 1.00 0.00 C -HETATM 41 H181 CHL A 1 -0.662 -0.180 0.277 1.00 0.00 H -HETATM 42 H182 CHL A 1 0.657 -1.002 -0.727 1.00 0.00 H -HETATM 43 H183 CHL A 1 -0.986 -1.520 -0.704 1.00 0.00 H -HETATM 44 C19 CHL A 1 3.878 -0.783 -2.373 1.00 0.00 C -HETATM 45 H191 CHL A 1 4.955 -0.746 -2.411 1.00 0.00 H -HETATM 46 H192 CHL A 1 3.581 -1.797 -2.693 1.00 0.00 H -HETATM 47 H193 CHL A 1 3.504 -0.634 -1.374 1.00 0.00 H -HETATM 48 C20 CHL A 1 -3.297 -0.317 -1.356 1.00 0.00 C -HETATM 49 H201 CHL A 1 -2.980 -0.463 -0.291 1.00 0.00 H -HETATM 50 C21 CHL A 1 -3.395 -1.696 -2.122 1.00 0.00 C -HETATM 51 H211 CHL A 1 -4.294 -2.249 -1.799 1.00 0.00 H -HETATM 52 H212 CHL A 1 -2.565 -2.347 -2.011 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.515 -1.667 -3.198 1.00 0.00 H -HETATM 54 C22 CHL A 1 -4.671 0.320 -1.117 1.00 0.00 C -HETATM 55 H221 CHL A 1 -5.313 -0.196 -0.407 1.00 0.00 H -HETATM 56 H222 CHL A 1 -4.575 1.386 -0.713 1.00 0.00 H -HETATM 57 C23 CHL A 1 -5.564 0.472 -2.343 1.00 0.00 C -HETATM 58 H231 CHL A 1 -5.057 1.095 -3.109 1.00 0.00 H -HETATM 59 H232 CHL A 1 -5.718 -0.511 -2.879 1.00 0.00 H -HETATM 60 C24 CHL A 1 -6.939 1.084 -2.185 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.847 2.215 -1.993 1.00 0.00 H -HETATM 62 H242 CHL A 1 -7.477 1.009 -3.118 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.832 0.421 -1.128 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.217 0.127 -0.248 1.00 0.00 H -HETATM 65 C26 CHL A 1 -8.201 -0.986 -1.620 1.00 0.00 C -HETATM 66 H261 CHL A 1 -8.608 -1.702 -0.865 1.00 0.00 H -HETATM 67 H262 CHL A 1 -7.251 -1.425 -1.986 1.00 0.00 H -HETATM 68 H263 CHL A 1 -8.902 -0.947 -2.451 1.00 0.00 H -HETATM 69 C27 CHL A 1 -9.091 1.156 -0.778 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.830 2.137 -0.626 1.00 0.00 H -HETATM 71 H272 CHL A 1 -9.648 0.782 -0.023 1.00 0.00 H -HETATM 72 H273 CHL A 1 -9.751 1.020 -1.573 1.00 0.00 H -HETATM 73 O1 CHL A 1 7.256 1.189 -4.935 1.00 0.00 O -HETATM 74 HO1 CHL A 1 7.669 0.442 -4.472 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.899 -1.004 4.473 1.00 0.00 C +HETATM 2 H11 CHL A 1 2.872 -1.435 3.418 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.455 -1.679 5.188 1.00 0.00 H +HETATM 4 C2 CHL A 1 4.326 -0.964 4.973 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.430 -0.909 6.035 1.00 0.00 H +HETATM 6 H22 CHL A 1 4.827 -1.919 4.705 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.067 0.130 4.132 1.00 0.00 C +HETATM 8 H31 CHL A 1 4.983 -0.134 3.164 1.00 0.00 H +HETATM 9 C4 CHL A 1 4.498 1.456 4.444 1.00 0.00 C +HETATM 10 H41 CHL A 1 4.817 1.762 5.496 1.00 0.00 H +HETATM 11 H42 CHL A 1 4.963 2.202 3.863 1.00 0.00 H +HETATM 12 C5 CHL A 1 2.986 1.519 4.094 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.524 2.576 3.415 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.332 3.358 3.153 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.067 2.773 2.981 1.00 0.00 C +HETATM 16 H71 CHL A 1 0.788 3.760 3.229 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.066 2.773 1.901 1.00 0.00 H +HETATM 18 C8 CHL A 1 0.125 1.723 3.576 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.193 2.044 4.584 1.00 0.00 H +HETATM 20 C9 CHL A 1 0.888 0.334 3.709 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.258 0.133 2.640 1.00 0.00 H +HETATM 22 C10 CHL A 1 2.190 0.382 4.590 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.092 -0.795 4.093 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.351 -1.811 4.162 1.00 0.00 H +HETATM 25 H112 CHL A 1 -0.513 -0.654 5.088 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.359 -0.968 3.111 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.083 -1.302 2.112 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.963 -1.774 3.507 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.106 0.436 3.041 1.00 0.00 C +HETATM 30 C14 CHL A 1 -1.104 1.552 2.752 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.629 1.249 1.810 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.913 2.813 2.371 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.132 3.455 3.238 1.00 0.00 H +HETATM 34 H152 CHL A 1 -1.347 3.417 1.635 1.00 0.00 H +HETATM 35 C16 CHL A 1 -3.217 2.201 1.770 1.00 0.00 C +HETATM 36 H161 CHL A 1 -4.028 2.570 2.360 1.00 0.00 H +HETATM 37 H162 CHL A 1 -3.421 2.637 0.772 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.097 0.688 1.865 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.512 0.417 0.942 1.00 0.00 H +HETATM 40 C18 CHL A 1 -2.789 0.724 4.410 1.00 0.00 C +HETATM 41 H181 CHL A 1 -3.463 1.606 4.333 1.00 0.00 H +HETATM 42 H182 CHL A 1 -2.072 0.994 5.257 1.00 0.00 H +HETATM 43 H183 CHL A 1 -3.439 -0.124 4.662 1.00 0.00 H +HETATM 44 C19 CHL A 1 1.878 0.726 6.110 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.493 1.693 6.228 1.00 0.00 H +HETATM 46 H192 CHL A 1 2.834 0.612 6.643 1.00 0.00 H +HETATM 47 H193 CHL A 1 1.242 0.023 6.490 1.00 0.00 H +HETATM 48 C20 CHL A 1 -4.416 -0.152 1.886 1.00 0.00 C +HETATM 49 H201 CHL A 1 -5.045 -0.017 2.740 1.00 0.00 H +HETATM 50 C21 CHL A 1 -4.276 -1.677 1.788 1.00 0.00 C +HETATM 51 H211 CHL A 1 -5.222 -2.158 1.663 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.943 -2.194 2.672 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.694 -1.885 0.847 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.387 0.390 0.851 1.00 0.00 C +HETATM 55 H221 CHL A 1 -6.318 -0.091 0.910 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.763 1.409 1.227 1.00 0.00 H +HETATM 57 C23 CHL A 1 -4.844 0.478 -0.610 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.249 1.352 -0.723 1.00 0.00 H +HETATM 59 H232 CHL A 1 -4.214 -0.411 -0.711 1.00 0.00 H +HETATM 60 C24 CHL A 1 -5.905 0.503 -1.714 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.628 1.309 -1.519 1.00 0.00 H +HETATM 62 H242 CHL A 1 -5.470 0.682 -2.640 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.675 -0.863 -1.848 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.059 -0.987 -0.822 1.00 0.00 H +HETATM 65 C26 CHL A 1 -5.859 -2.107 -2.113 1.00 0.00 C +HETATM 66 H261 CHL A 1 -4.985 -2.172 -1.456 1.00 0.00 H +HETATM 67 H262 CHL A 1 -5.418 -2.003 -3.105 1.00 0.00 H +HETATM 68 H263 CHL A 1 -6.387 -3.068 -2.114 1.00 0.00 H +HETATM 69 C27 CHL A 1 -7.779 -0.651 -2.933 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.235 0.368 -2.912 1.00 0.00 H +HETATM 71 H272 CHL A 1 -8.675 -1.319 -2.834 1.00 0.00 H +HETATM 72 H273 CHL A 1 -7.387 -0.790 -3.964 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.450 0.178 4.454 1.00 0.00 O +HETATM 74 HO1 CHL A 1 6.453 0.603 5.348 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 4.402 -2.647 1.439 1.00 0.00 C -HETATM 77 H11 CHL B 1 3.542 -2.844 0.833 1.00 0.00 H -HETATM 78 H12 CHL B 1 4.207 -3.275 2.321 1.00 0.00 H -HETATM 79 C2 CHL B 1 5.719 -3.160 0.765 1.00 0.00 C -HETATM 80 H21 CHL B 1 6.316 -3.295 1.701 1.00 0.00 H -HETATM 81 H22 CHL B 1 5.474 -4.057 0.373 1.00 0.00 H -HETATM 82 C3 CHL B 1 6.302 -2.208 -0.222 1.00 0.00 C -HETATM 83 H31 CHL B 1 5.674 -2.109 -1.118 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.406 -0.823 0.413 1.00 0.00 C -HETATM 85 H41 CHL B 1 7.094 -0.885 1.349 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.940 -0.047 -0.208 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.100 -0.250 0.978 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.751 0.972 0.706 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.347 1.629 0.076 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.513 1.645 1.267 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.723 2.751 1.500 1.00 0.00 H -HETATM 92 H72 CHL B 1 2.766 1.777 0.398 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.738 0.873 2.374 1.00 0.00 C -HETATM 94 H81 CHL B 1 3.185 1.060 3.387 1.00 0.00 H -HETATM 95 C9 CHL B 1 2.848 -0.669 2.096 1.00 0.00 C -HETATM 96 H91 CHL B 1 2.539 -0.679 1.043 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.311 -1.168 1.928 1.00 0.00 C -HETATM 98 C11 CHL B 1 1.974 -1.463 3.042 1.00 0.00 C -HETATM 99 H111 CHL B 1 2.050 -2.527 2.750 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.306 -1.317 4.096 1.00 0.00 H -HETATM 101 C12 CHL B 1 0.469 -1.080 2.984 1.00 0.00 C -HETATM 102 H121 CHL B 1 0.116 -1.288 1.954 1.00 0.00 H -HETATM 103 H122 CHL B 1 -0.121 -1.581 3.719 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.415 0.472 3.335 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.254 1.224 2.303 1.00 0.00 C -HETATM 106 H141 CHL B 1 0.963 1.057 1.362 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.885 2.690 2.533 1.00 0.00 C -HETATM 108 H151 CHL B 1 1.384 3.037 3.318 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.978 3.417 1.683 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.597 2.624 2.901 1.00 0.00 C -HETATM 111 H161 CHL B 1 -0.711 3.163 3.861 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.211 3.059 2.190 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.994 1.105 3.027 1.00 0.00 C -HETATM 114 H171 CHL B 1 -1.348 0.621 2.111 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.875 0.696 4.877 1.00 0.00 C -HETATM 116 H181 CHL B 1 0.700 1.728 5.292 1.00 0.00 H -HETATM 117 H182 CHL B 1 2.000 0.624 4.952 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.431 0.054 5.606 1.00 0.00 H -HETATM 119 C19 CHL B 1 5.067 -1.062 3.340 1.00 0.00 C -HETATM 120 H191 CHL B 1 5.979 -1.602 3.206 1.00 0.00 H -HETATM 121 H192 CHL B 1 4.441 -1.558 4.101 1.00 0.00 H -HETATM 122 H193 CHL B 1 5.411 -0.051 3.712 1.00 0.00 H -HETATM 123 C20 CHL B 1 -2.165 0.950 4.014 1.00 0.00 C -HETATM 124 H201 CHL B 1 -1.931 1.519 4.954 1.00 0.00 H -HETATM 125 C21 CHL B 1 -2.300 -0.450 4.656 1.00 0.00 C -HETATM 126 H211 CHL B 1 -3.248 -0.628 5.098 1.00 0.00 H -HETATM 127 H212 CHL B 1 -1.559 -0.836 5.458 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.144 -1.238 3.999 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.503 1.407 3.469 1.00 0.00 C -HETATM 130 H221 CHL B 1 -4.210 1.438 4.340 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.480 2.462 3.297 1.00 0.00 H -HETATM 132 C23 CHL B 1 -4.060 0.511 2.362 1.00 0.00 C -HETATM 133 H231 CHL B 1 -4.055 1.071 1.489 1.00 0.00 H -HETATM 134 H232 CHL B 1 -3.355 -0.253 2.151 1.00 0.00 H -HETATM 135 C24 CHL B 1 -5.540 0.041 2.626 1.00 0.00 C -HETATM 136 H241 CHL B 1 -6.148 0.567 3.293 1.00 0.00 H -HETATM 137 H242 CHL B 1 -6.071 -0.042 1.649 1.00 0.00 H -HETATM 138 C25 CHL B 1 -5.556 -1.572 3.023 1.00 0.00 C -HETATM 139 H251 CHL B 1 -4.947 -1.650 3.951 1.00 0.00 H -HETATM 140 C26 CHL B 1 -4.726 -2.547 2.126 1.00 0.00 C -HETATM 141 H261 CHL B 1 -4.441 -3.372 2.738 1.00 0.00 H -HETATM 142 H262 CHL B 1 -3.881 -2.048 1.682 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.346 -2.943 1.324 1.00 0.00 H -HETATM 144 C27 CHL B 1 -7.028 -1.983 3.191 1.00 0.00 C -HETATM 145 H271 CHL B 1 -7.517 -1.255 3.632 1.00 0.00 H -HETATM 146 H272 CHL B 1 -7.179 -2.977 3.690 1.00 0.00 H -HETATM 147 H273 CHL B 1 -7.523 -2.179 2.227 1.00 0.00 H -HETATM 148 O1 CHL B 1 7.576 -2.682 -0.488 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.030 -2.915 0.300 1.00 0.00 H +HETATM 76 C1 CHL B 1 6.340 -1.275 -1.222 1.00 0.00 C +HETATM 77 H11 CHL B 1 6.573 -0.590 -2.085 1.00 0.00 H +HETATM 78 H12 CHL B 1 6.101 -2.249 -1.647 1.00 0.00 H +HETATM 79 C2 CHL B 1 7.626 -1.346 -0.477 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.478 -1.845 0.487 1.00 0.00 H +HETATM 81 H22 CHL B 1 8.386 -1.934 -1.027 1.00 0.00 H +HETATM 82 C3 CHL B 1 8.100 0.017 0.086 1.00 0.00 C +HETATM 83 H31 CHL B 1 8.533 0.627 -0.642 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.973 0.782 0.778 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.797 0.448 1.806 1.00 0.00 H +HETATM 86 H42 CHL B 1 7.424 1.789 0.960 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.704 0.799 0.024 1.00 0.00 C +HETATM 88 C6 CHL B 1 5.034 1.959 -0.148 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.475 2.890 0.189 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.598 2.041 -0.637 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.999 2.726 -0.053 1.00 0.00 H +HETATM 92 H72 CHL B 1 3.533 2.437 -1.629 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.933 0.635 -0.705 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.641 0.412 0.328 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.987 -0.366 -1.377 1.00 0.00 C +HETATM 96 H91 CHL B 1 4.353 0.066 -2.346 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.208 -0.524 -0.424 1.00 0.00 C +HETATM 98 C11 CHL B 1 3.233 -1.713 -1.825 1.00 0.00 C +HETATM 99 H111 CHL B 1 3.899 -2.246 -2.481 1.00 0.00 H +HETATM 100 H112 CHL B 1 3.073 -2.399 -1.032 1.00 0.00 H +HETATM 101 C12 CHL B 1 1.903 -1.550 -2.552 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.079 -1.110 -3.536 1.00 0.00 H +HETATM 103 H122 CHL B 1 1.563 -2.520 -2.653 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.978 -0.616 -1.707 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.665 0.749 -1.571 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.975 1.010 -2.584 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.557 1.767 -1.156 1.00 0.00 C +HETATM 108 H151 CHL B 1 0.522 1.812 -0.050 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.867 2.745 -1.456 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.693 1.223 -1.802 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.407 1.042 -0.976 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.045 1.893 -2.598 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.274 -0.118 -2.461 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.191 0.150 -3.457 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.551 -1.229 -0.285 1.00 0.00 C +HETATM 116 H181 CHL B 1 -0.339 -0.717 0.113 1.00 0.00 H +HETATM 117 H182 CHL B 1 1.307 -1.356 0.487 1.00 0.00 H +HETATM 118 H183 CHL B 1 0.209 -2.247 -0.374 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.820 -1.394 0.810 1.00 0.00 C +HETATM 120 H191 CHL B 1 3.844 -1.165 1.245 1.00 0.00 H +HETATM 121 H192 CHL B 1 5.537 -1.433 1.597 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.775 -2.428 0.516 1.00 0.00 H +HETATM 123 C20 CHL B 1 -1.539 -1.037 -2.644 1.00 0.00 C +HETATM 124 H201 CHL B 1 -2.088 -1.085 -1.659 1.00 0.00 H +HETATM 125 C21 CHL B 1 -1.164 -2.459 -3.176 1.00 0.00 C +HETATM 126 H211 CHL B 1 -0.583 -2.961 -2.447 1.00 0.00 H +HETATM 127 H212 CHL B 1 -0.530 -2.444 -4.082 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.058 -3.129 -3.309 1.00 0.00 H +HETATM 129 C22 CHL B 1 -2.604 -0.429 -3.567 1.00 0.00 C +HETATM 130 H221 CHL B 1 -3.397 -1.114 -3.516 1.00 0.00 H +HETATM 131 H222 CHL B 1 -2.937 0.513 -3.225 1.00 0.00 H +HETATM 132 C23 CHL B 1 -2.265 -0.172 -5.010 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.504 0.610 -5.083 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.983 -1.112 -5.532 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.537 0.467 -5.698 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.793 1.379 -5.120 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.344 0.755 -6.764 1.00 0.00 H +HETATM 138 C25 CHL B 1 -4.765 -0.341 -5.636 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.052 -0.496 -4.632 1.00 0.00 H +HETATM 140 C26 CHL B 1 -4.769 -1.726 -6.356 1.00 0.00 C +HETATM 141 H261 CHL B 1 -4.074 -2.368 -5.915 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.537 -1.798 -7.383 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.784 -2.103 -6.248 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.902 0.481 -6.265 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.726 1.562 -6.202 1.00 0.00 H +HETATM 146 H272 CHL B 1 -6.785 0.226 -5.701 1.00 0.00 H +HETATM 147 H273 CHL B 1 -6.034 0.339 -7.343 1.00 0.00 H +HETATM 148 O1 CHL B 1 9.119 -0.260 1.005 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.650 -0.482 1.809 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 3 -HETATM 1 C1 CHL A 1 4.199 -0.344 -4.819 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.680 0.250 -5.566 1.00 0.00 H -HETATM 3 H12 CHL A 1 3.872 -1.402 -4.958 1.00 0.00 H -HETATM 4 C2 CHL A 1 5.689 -0.223 -5.108 1.00 0.00 C -HETATM 5 H21 CHL A 1 6.189 -0.887 -4.440 1.00 0.00 H -HETATM 6 H22 CHL A 1 5.833 -0.602 -6.137 1.00 0.00 H -HETATM 7 C3 CHL A 1 6.239 1.168 -4.894 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.738 1.831 -5.646 1.00 0.00 H -HETATM 9 C4 CHL A 1 5.924 1.653 -3.517 1.00 0.00 C -HETATM 10 H41 CHL A 1 6.471 1.097 -2.793 1.00 0.00 H -HETATM 11 H42 CHL A 1 6.343 2.655 -3.481 1.00 0.00 H -HETATM 12 C5 CHL A 1 4.429 1.542 -3.236 1.00 0.00 C -HETATM 13 C6 CHL A 1 3.855 2.543 -2.654 1.00 0.00 C -HETATM 14 H61 CHL A 1 4.406 3.469 -2.470 1.00 0.00 H -HETATM 15 C7 CHL A 1 2.405 2.611 -2.280 1.00 0.00 C -HETATM 16 H71 CHL A 1 2.257 3.109 -1.354 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.917 3.242 -2.949 1.00 0.00 H -HETATM 18 C8 CHL A 1 1.775 1.161 -2.151 1.00 0.00 C -HETATM 19 H81 CHL A 1 2.024 0.751 -1.174 1.00 0.00 H -HETATM 20 C9 CHL A 1 2.269 0.302 -3.334 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.974 0.782 -4.282 1.00 0.00 H -HETATM 22 C10 CHL A 1 3.792 0.160 -3.381 1.00 0.00 C -HETATM 23 C11 CHL A 1 1.478 -1.082 -3.383 1.00 0.00 C -HETATM 24 H111 CHL A 1 1.801 -1.611 -4.314 1.00 0.00 H -HETATM 25 H112 CHL A 1 1.772 -1.724 -2.509 1.00 0.00 H -HETATM 26 C12 CHL A 1 -0.058 -0.992 -3.338 1.00 0.00 C -HETATM 27 H121 CHL A 1 -0.365 -0.591 -4.319 1.00 0.00 H -HETATM 28 H122 CHL A 1 -0.442 -1.980 -3.333 1.00 0.00 H -HETATM 29 C13 CHL A 1 -0.507 -0.139 -2.168 1.00 0.00 C -HETATM 30 C14 CHL A 1 0.206 1.246 -2.336 1.00 0.00 C -HETATM 31 H141 CHL A 1 0.010 1.601 -3.390 1.00 0.00 H -HETATM 32 C15 CHL A 1 -0.633 2.190 -1.543 1.00 0.00 C -HETATM 33 H151 CHL A 1 -0.247 2.348 -0.543 1.00 0.00 H -HETATM 34 H152 CHL A 1 -0.588 3.140 -2.032 1.00 0.00 H -HETATM 35 C16 CHL A 1 -2.015 1.581 -1.470 1.00 0.00 C -HETATM 36 H161 CHL A 1 -2.152 1.421 -0.423 1.00 0.00 H -HETATM 37 H162 CHL A 1 -2.852 2.142 -1.838 1.00 0.00 H -HETATM 38 C17 CHL A 1 -2.010 0.250 -2.226 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.388 0.497 -3.170 1.00 0.00 H -HETATM 40 C18 CHL A 1 -0.203 -0.832 -0.806 1.00 0.00 C -HETATM 41 H181 CHL A 1 -0.527 -0.233 0.053 1.00 0.00 H -HETATM 42 H182 CHL A 1 0.816 -1.134 -0.752 1.00 0.00 H -HETATM 43 H183 CHL A 1 -0.845 -1.727 -0.769 1.00 0.00 H -HETATM 44 C19 CHL A 1 4.286 -0.863 -2.283 1.00 0.00 C -HETATM 45 H191 CHL A 1 5.285 -0.620 -2.006 1.00 0.00 H -HETATM 46 H192 CHL A 1 4.154 -1.848 -2.596 1.00 0.00 H -HETATM 47 H193 CHL A 1 3.745 -0.725 -1.385 1.00 0.00 H -HETATM 48 C20 CHL A 1 -3.059 -0.801 -1.665 1.00 0.00 C -HETATM 49 H201 CHL A 1 -2.825 -0.859 -0.514 1.00 0.00 H -HETATM 50 C21 CHL A 1 -2.975 -2.218 -2.119 1.00 0.00 C -HETATM 51 H211 CHL A 1 -3.852 -2.751 -1.574 1.00 0.00 H -HETATM 52 H212 CHL A 1 -2.175 -2.856 -1.730 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.116 -2.362 -3.165 1.00 0.00 H -HETATM 54 C22 CHL A 1 -4.455 -0.213 -1.716 1.00 0.00 C -HETATM 55 H221 CHL A 1 -5.078 -0.885 -1.130 1.00 0.00 H -HETATM 56 H222 CHL A 1 -4.451 0.772 -1.256 1.00 0.00 H -HETATM 57 C23 CHL A 1 -5.083 -0.234 -3.056 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.480 0.180 -3.914 1.00 0.00 H -HETATM 59 H232 CHL A 1 -5.363 -1.238 -3.221 1.00 0.00 H -HETATM 60 C24 CHL A 1 -6.238 0.761 -3.025 1.00 0.00 C -HETATM 61 H241 CHL A 1 -5.805 1.760 -2.845 1.00 0.00 H -HETATM 62 H242 CHL A 1 -6.643 1.016 -3.968 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.274 0.578 -1.930 1.00 0.00 C -HETATM 64 H251 CHL A 1 -6.848 0.505 -0.932 1.00 0.00 H -HETATM 65 C26 CHL A 1 -8.043 -0.754 -2.071 1.00 0.00 C -HETATM 66 H261 CHL A 1 -8.986 -0.785 -1.523 1.00 0.00 H -HETATM 67 H262 CHL A 1 -7.462 -1.681 -1.904 1.00 0.00 H -HETATM 68 H263 CHL A 1 -8.384 -0.861 -3.154 1.00 0.00 H -HETATM 69 C27 CHL A 1 -8.260 1.753 -1.867 1.00 0.00 C -HETATM 70 H271 CHL A 1 -7.716 2.595 -1.473 1.00 0.00 H -HETATM 71 H272 CHL A 1 -9.136 1.590 -1.275 1.00 0.00 H -HETATM 72 H273 CHL A 1 -8.644 2.146 -2.792 1.00 0.00 H -HETATM 73 O1 CHL A 1 7.688 1.183 -4.997 1.00 0.00 O -HETATM 74 HO1 CHL A 1 8.066 0.562 -4.338 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.801 -1.217 4.646 1.00 0.00 C +HETATM 2 H11 CHL A 1 2.891 -1.544 3.627 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.228 -1.967 5.129 1.00 0.00 H +HETATM 4 C2 CHL A 1 4.282 -1.217 5.250 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.239 -1.037 6.322 1.00 0.00 H +HETATM 6 H22 CHL A 1 4.637 -2.217 4.983 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.073 -0.057 4.467 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.168 -0.117 3.440 1.00 0.00 H +HETATM 9 C4 CHL A 1 4.468 1.353 4.729 1.00 0.00 C +HETATM 10 H41 CHL A 1 4.633 1.418 5.803 1.00 0.00 H +HETATM 11 H42 CHL A 1 5.038 2.061 4.174 1.00 0.00 H +HETATM 12 C5 CHL A 1 2.987 1.358 4.242 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.574 2.442 3.573 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.301 3.383 3.460 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.196 2.604 3.020 1.00 0.00 C +HETATM 16 H71 CHL A 1 0.827 3.633 3.042 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.306 2.332 1.900 1.00 0.00 H +HETATM 18 C8 CHL A 1 0.264 1.539 3.607 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.064 1.978 4.618 1.00 0.00 H +HETATM 20 C9 CHL A 1 0.847 0.139 3.763 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.322 -0.003 2.839 1.00 0.00 H +HETATM 22 C10 CHL A 1 2.132 0.185 4.688 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.117 -0.967 4.041 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.426 -1.893 3.801 1.00 0.00 H +HETATM 25 H112 CHL A 1 -0.519 -0.966 5.059 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.353 -1.036 3.093 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.192 -1.236 2.009 1.00 0.00 H +HETATM 28 H122 CHL A 1 -2.015 -1.821 3.402 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.036 0.338 3.024 1.00 0.00 C +HETATM 30 C14 CHL A 1 -1.001 1.368 2.686 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.611 1.085 1.722 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.815 2.617 2.362 1.00 0.00 C +HETATM 33 H151 CHL A 1 -1.974 3.320 3.231 1.00 0.00 H +HETATM 34 H152 CHL A 1 -1.379 3.185 1.506 1.00 0.00 H +HETATM 35 C16 CHL A 1 -3.205 2.023 1.990 1.00 0.00 C +HETATM 36 H161 CHL A 1 -4.016 2.330 2.758 1.00 0.00 H +HETATM 37 H162 CHL A 1 -3.624 2.348 1.025 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.059 0.537 1.894 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.596 0.256 0.940 1.00 0.00 H +HETATM 40 C18 CHL A 1 -2.756 0.667 4.382 1.00 0.00 C +HETATM 41 H181 CHL A 1 -3.249 1.610 4.482 1.00 0.00 H +HETATM 42 H182 CHL A 1 -2.045 0.692 5.248 1.00 0.00 H +HETATM 43 H183 CHL A 1 -3.467 -0.052 4.665 1.00 0.00 H +HETATM 44 C19 CHL A 1 1.704 0.508 6.211 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.231 1.542 6.358 1.00 0.00 H +HETATM 46 H192 CHL A 1 2.698 0.461 6.754 1.00 0.00 H +HETATM 47 H193 CHL A 1 1.079 -0.299 6.665 1.00 0.00 H +HETATM 48 C20 CHL A 1 -4.442 -0.145 1.962 1.00 0.00 C +HETATM 49 H201 CHL A 1 -4.921 0.149 2.920 1.00 0.00 H +HETATM 50 C21 CHL A 1 -4.345 -1.687 1.862 1.00 0.00 C +HETATM 51 H211 CHL A 1 -5.269 -2.151 1.545 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.941 -2.251 2.689 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.715 -1.918 1.010 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.422 0.242 0.850 1.00 0.00 C +HETATM 55 H221 CHL A 1 -6.204 -0.469 0.882 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.945 1.200 1.140 1.00 0.00 H +HETATM 57 C23 CHL A 1 -4.830 0.317 -0.545 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.206 1.150 -0.537 1.00 0.00 H +HETATM 59 H232 CHL A 1 -4.212 -0.579 -0.717 1.00 0.00 H +HETATM 60 C24 CHL A 1 -5.888 0.443 -1.686 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.559 1.389 -1.617 1.00 0.00 H +HETATM 62 H242 CHL A 1 -5.359 0.449 -2.644 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.820 -0.736 -1.798 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.429 -0.599 -0.886 1.00 0.00 H +HETATM 65 C26 CHL A 1 -6.205 -2.104 -1.803 1.00 0.00 C +HETATM 66 H261 CHL A 1 -5.556 -2.172 -0.973 1.00 0.00 H +HETATM 67 H262 CHL A 1 -5.529 -2.308 -2.610 1.00 0.00 H +HETATM 68 H263 CHL A 1 -6.870 -2.983 -1.614 1.00 0.00 H +HETATM 69 C27 CHL A 1 -7.763 -0.350 -2.984 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.385 0.529 -2.753 1.00 0.00 H +HETATM 71 H272 CHL A 1 -8.481 -1.185 -3.125 1.00 0.00 H +HETATM 72 H273 CHL A 1 -7.133 -0.295 -3.819 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.382 -0.015 5.042 1.00 0.00 O +HETATM 74 HO1 CHL A 1 6.377 0.632 5.831 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 3.899 -2.739 1.262 1.00 0.00 C -HETATM 77 H11 CHL B 1 3.503 -2.574 0.221 1.00 0.00 H -HETATM 78 H12 CHL B 1 3.295 -3.570 1.769 1.00 0.00 H -HETATM 79 C2 CHL B 1 5.340 -3.306 0.906 1.00 0.00 C -HETATM 80 H21 CHL B 1 5.897 -3.589 1.755 1.00 0.00 H -HETATM 81 H22 CHL B 1 5.290 -4.235 0.362 1.00 0.00 H -HETATM 82 C3 CHL B 1 6.199 -2.306 0.026 1.00 0.00 C -HETATM 83 H31 CHL B 1 5.862 -2.341 -0.995 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.231 -0.950 0.780 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.817 -0.996 1.668 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.872 -0.364 0.141 1.00 0.00 H -HETATM 87 C5 CHL B 1 4.916 -0.380 1.280 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.667 0.913 0.987 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.289 1.591 0.413 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.403 1.658 1.395 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.566 2.682 1.820 1.00 0.00 H -HETATM 92 H72 CHL B 1 2.893 1.797 0.426 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.511 0.792 2.315 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.840 0.912 3.250 1.00 0.00 H -HETATM 95 C9 CHL B 1 2.532 -0.710 1.969 1.00 0.00 C -HETATM 96 H91 CHL B 1 2.270 -0.719 0.944 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.005 -1.326 1.962 1.00 0.00 C -HETATM 98 C11 CHL B 1 1.543 -1.469 2.893 1.00 0.00 C -HETATM 99 H111 CHL B 1 1.402 -2.538 2.537 1.00 0.00 H -HETATM 100 H112 CHL B 1 1.961 -1.607 3.931 1.00 0.00 H -HETATM 101 C12 CHL B 1 0.093 -0.938 3.016 1.00 0.00 C -HETATM 102 H121 CHL B 1 -0.427 -1.116 2.004 1.00 0.00 H -HETATM 103 H122 CHL B 1 -0.285 -1.511 3.852 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.169 0.655 3.370 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.041 1.388 2.333 1.00 0.00 C -HETATM 106 H141 CHL B 1 0.630 1.121 1.376 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.714 2.851 2.507 1.00 0.00 C -HETATM 108 H151 CHL B 1 1.404 3.134 3.308 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.929 3.405 1.593 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.750 2.822 2.876 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.033 3.405 3.793 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.266 3.236 2.004 1.00 0.00 H -HETATM 113 C17 CHL B 1 -1.135 1.349 3.070 1.00 0.00 C -HETATM 114 H171 CHL B 1 -1.506 0.946 2.151 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.589 0.949 4.857 1.00 0.00 C -HETATM 116 H181 CHL B 1 0.697 2.094 5.109 1.00 0.00 H -HETATM 117 H182 CHL B 1 1.616 0.600 4.984 1.00 0.00 H -HETATM 118 H183 CHL B 1 -0.126 0.596 5.605 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.513 -1.539 3.453 1.00 0.00 C -HETATM 120 H191 CHL B 1 5.544 -1.899 3.580 1.00 0.00 H -HETATM 121 H192 CHL B 1 3.838 -2.186 4.054 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.443 -0.519 3.836 1.00 0.00 H -HETATM 123 C20 CHL B 1 -2.330 1.154 4.131 1.00 0.00 C -HETATM 124 H201 CHL B 1 -1.934 1.554 5.073 1.00 0.00 H -HETATM 125 C21 CHL B 1 -2.752 -0.279 4.469 1.00 0.00 C -HETATM 126 H211 CHL B 1 -3.598 -0.348 5.148 1.00 0.00 H -HETATM 127 H212 CHL B 1 -1.891 -0.718 5.061 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.936 -0.879 3.561 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.572 2.055 3.795 1.00 0.00 C -HETATM 130 H221 CHL B 1 -4.316 2.104 4.568 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.297 3.097 3.874 1.00 0.00 H -HETATM 132 C23 CHL B 1 -4.193 1.867 2.389 1.00 0.00 C -HETATM 133 H231 CHL B 1 -4.189 2.824 1.913 1.00 0.00 H -HETATM 134 H232 CHL B 1 -3.675 1.215 1.696 1.00 0.00 H -HETATM 135 C24 CHL B 1 -5.707 1.384 2.430 1.00 0.00 C -HETATM 136 H241 CHL B 1 -6.274 2.123 3.127 1.00 0.00 H -HETATM 137 H242 CHL B 1 -6.011 1.500 1.327 1.00 0.00 H -HETATM 138 C25 CHL B 1 -6.020 -0.077 2.930 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.798 -0.163 3.919 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.240 -1.091 2.056 1.00 0.00 C -HETATM 141 H261 CHL B 1 -5.509 -2.076 2.478 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.207 -0.897 2.184 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.422 -1.098 1.014 1.00 0.00 H -HETATM 144 C27 CHL B 1 -7.546 -0.393 2.952 1.00 0.00 C -HETATM 145 H271 CHL B 1 -8.027 0.067 3.908 1.00 0.00 H -HETATM 146 H272 CHL B 1 -7.698 -1.420 3.158 1.00 0.00 H -HETATM 147 H273 CHL B 1 -8.058 -0.149 2.089 1.00 0.00 H -HETATM 148 O1 CHL B 1 7.445 -2.876 -0.069 1.00 0.00 O -HETATM 149 HO1 CHL B 1 7.756 -2.904 0.844 1.00 0.00 H +HETATM 76 C1 CHL B 1 6.132 -1.509 -1.020 1.00 0.00 C +HETATM 77 H11 CHL B 1 6.157 -1.087 -2.081 1.00 0.00 H +HETATM 78 H12 CHL B 1 5.834 -2.570 -1.086 1.00 0.00 H +HETATM 79 C2 CHL B 1 7.525 -1.466 -0.370 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.501 -2.107 0.533 1.00 0.00 H +HETATM 81 H22 CHL B 1 8.342 -1.902 -1.000 1.00 0.00 H +HETATM 82 C3 CHL B 1 7.993 -0.089 -0.032 1.00 0.00 C +HETATM 83 H31 CHL B 1 8.146 0.491 -0.950 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.967 0.673 0.825 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.831 0.216 1.740 1.00 0.00 H +HETATM 86 H42 CHL B 1 7.304 1.712 0.976 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.640 0.698 0.113 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.912 1.825 -0.045 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.399 2.751 0.261 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.492 1.928 -0.547 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.898 2.562 0.160 1.00 0.00 H +HETATM 92 H72 CHL B 1 3.423 2.420 -1.527 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.781 0.538 -0.641 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.446 0.202 0.306 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.815 -0.483 -1.289 1.00 0.00 C +HETATM 96 H91 CHL B 1 4.191 -0.037 -2.229 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.040 -0.702 -0.277 1.00 0.00 C +HETATM 98 C11 CHL B 1 3.072 -1.787 -1.609 1.00 0.00 C +HETATM 99 H111 CHL B 1 3.724 -2.402 -2.243 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.675 -2.398 -0.771 1.00 0.00 H +HETATM 101 C12 CHL B 1 1.879 -1.538 -2.532 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.146 -1.113 -3.497 1.00 0.00 H +HETATM 103 H122 CHL B 1 1.424 -2.485 -2.693 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.862 -0.616 -1.855 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.567 0.724 -1.580 1.00 0.00 C +HETATM 106 H141 CHL B 1 2.020 1.039 -2.527 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.525 1.826 -1.351 1.00 0.00 C +HETATM 108 H151 CHL B 1 0.281 1.795 -0.279 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.863 2.798 -1.672 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.685 1.293 -2.126 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.564 1.179 -1.428 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.047 2.002 -2.926 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.313 -0.134 -2.713 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.170 0.059 -3.670 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.255 -1.272 -0.488 1.00 0.00 C +HETATM 116 H181 CHL B 1 -0.654 -0.718 -0.128 1.00 0.00 H +HETATM 117 H182 CHL B 1 0.820 -1.262 0.419 1.00 0.00 H +HETATM 118 H183 CHL B 1 -0.017 -2.318 -0.614 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.616 -1.504 0.981 1.00 0.00 C +HETATM 120 H191 CHL B 1 3.959 -0.928 1.625 1.00 0.00 H +HETATM 121 H192 CHL B 1 5.313 -1.843 1.676 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.078 -2.410 0.764 1.00 0.00 H +HETATM 123 C20 CHL B 1 -1.638 -0.954 -2.936 1.00 0.00 C +HETATM 124 H201 CHL B 1 -2.077 -0.927 -1.911 1.00 0.00 H +HETATM 125 C21 CHL B 1 -1.266 -2.385 -3.266 1.00 0.00 C +HETATM 126 H211 CHL B 1 -0.839 -2.884 -2.465 1.00 0.00 H +HETATM 127 H212 CHL B 1 -0.561 -2.494 -4.099 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.146 -2.943 -3.550 1.00 0.00 H +HETATM 129 C22 CHL B 1 -2.656 -0.304 -3.843 1.00 0.00 C +HETATM 130 H221 CHL B 1 -3.560 -0.858 -3.724 1.00 0.00 H +HETATM 131 H222 CHL B 1 -2.862 0.687 -3.502 1.00 0.00 H +HETATM 132 C23 CHL B 1 -2.367 -0.156 -5.301 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.578 0.620 -5.338 1.00 0.00 H +HETATM 134 H232 CHL B 1 -2.001 -1.000 -5.792 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.500 0.421 -6.083 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.610 1.456 -5.847 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.338 0.381 -7.161 1.00 0.00 H +HETATM 138 C25 CHL B 1 -4.892 -0.319 -5.887 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.050 -0.042 -4.900 1.00 0.00 H +HETATM 140 C26 CHL B 1 -4.842 -1.844 -5.917 1.00 0.00 C +HETATM 141 H261 CHL B 1 -3.890 -2.269 -5.597 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.865 -2.278 -6.865 1.00 0.00 H +HETATM 143 H263 CHL B 1 -5.715 -2.299 -5.313 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.971 0.262 -6.805 1.00 0.00 C +HETATM 145 H271 CHL B 1 -6.328 1.185 -6.240 1.00 0.00 H +HETATM 146 H272 CHL B 1 -6.907 -0.332 -6.941 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.645 0.739 -7.767 1.00 0.00 H +HETATM 148 O1 CHL B 1 9.221 -0.082 0.644 1.00 0.00 O +HETATM 149 HO1 CHL B 1 9.167 -0.649 1.357 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 4 -HETATM 1 C1 CHL A 1 4.159 -0.757 -5.388 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.527 -0.219 -6.047 1.00 0.00 H -HETATM 3 H12 CHL A 1 3.795 -1.786 -5.489 1.00 0.00 H -HETATM 4 C2 CHL A 1 5.680 -0.614 -5.779 1.00 0.00 C -HETATM 5 H21 CHL A 1 6.286 -1.318 -5.244 1.00 0.00 H -HETATM 6 H22 CHL A 1 5.873 -0.931 -6.795 1.00 0.00 H -HETATM 7 C3 CHL A 1 6.127 0.826 -5.585 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.571 1.539 -6.177 1.00 0.00 H -HETATM 9 C4 CHL A 1 5.900 1.237 -4.146 1.00 0.00 C -HETATM 10 H41 CHL A 1 6.456 0.524 -3.552 1.00 0.00 H -HETATM 11 H42 CHL A 1 6.352 2.159 -3.918 1.00 0.00 H -HETATM 12 C5 CHL A 1 4.434 1.090 -3.727 1.00 0.00 C -HETATM 13 C6 CHL A 1 3.785 2.149 -3.221 1.00 0.00 C -HETATM 14 H61 CHL A 1 4.324 3.038 -3.078 1.00 0.00 H -HETATM 15 C7 CHL A 1 2.360 2.190 -2.963 1.00 0.00 C -HETATM 16 H71 CHL A 1 2.025 2.852 -2.178 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.962 2.594 -3.898 1.00 0.00 H -HETATM 18 C8 CHL A 1 1.737 0.801 -2.764 1.00 0.00 C -HETATM 19 H81 CHL A 1 2.104 0.502 -1.812 1.00 0.00 H -HETATM 20 C9 CHL A 1 2.231 -0.220 -3.839 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.955 0.360 -4.698 1.00 0.00 H -HETATM 22 C10 CHL A 1 3.817 -0.278 -3.971 1.00 0.00 C -HETATM 23 C11 CHL A 1 1.400 -1.552 -3.810 1.00 0.00 C -HETATM 24 H111 CHL A 1 1.569 -2.208 -4.664 1.00 0.00 H -HETATM 25 H112 CHL A 1 1.819 -2.133 -2.983 1.00 0.00 H -HETATM 26 C12 CHL A 1 -0.139 -1.280 -3.672 1.00 0.00 C -HETATM 27 H121 CHL A 1 -0.500 -0.847 -4.578 1.00 0.00 H -HETATM 28 H122 CHL A 1 -0.629 -2.207 -3.667 1.00 0.00 H -HETATM 29 C13 CHL A 1 -0.543 -0.357 -2.491 1.00 0.00 C -HETATM 30 C14 CHL A 1 0.232 0.944 -2.732 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.130 1.396 -3.627 1.00 0.00 H -HETATM 32 C15 CHL A 1 -0.409 1.990 -1.722 1.00 0.00 C -HETATM 33 H151 CHL A 1 0.142 2.031 -0.777 1.00 0.00 H -HETATM 34 H152 CHL A 1 -0.444 2.931 -2.219 1.00 0.00 H -HETATM 35 C16 CHL A 1 -1.846 1.484 -1.558 1.00 0.00 C -HETATM 36 H161 CHL A 1 -2.125 1.314 -0.505 1.00 0.00 H -HETATM 37 H162 CHL A 1 -2.376 2.296 -1.919 1.00 0.00 H -HETATM 38 C17 CHL A 1 -2.048 0.173 -2.389 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.416 0.491 -3.376 1.00 0.00 H -HETATM 40 C18 CHL A 1 -0.091 -1.031 -1.123 1.00 0.00 C -HETATM 41 H181 CHL A 1 -0.247 -0.383 -0.293 1.00 0.00 H -HETATM 42 H182 CHL A 1 1.001 -1.195 -1.129 1.00 0.00 H -HETATM 43 H183 CHL A 1 -0.629 -1.931 -0.903 1.00 0.00 H -HETATM 44 C19 CHL A 1 4.508 -1.240 -2.917 1.00 0.00 C -HETATM 45 H191 CHL A 1 5.562 -1.238 -3.001 1.00 0.00 H -HETATM 46 H192 CHL A 1 4.275 -2.265 -3.192 1.00 0.00 H -HETATM 47 H193 CHL A 1 4.182 -0.856 -1.965 1.00 0.00 H -HETATM 48 C20 CHL A 1 -2.983 -0.898 -1.734 1.00 0.00 C -HETATM 49 H201 CHL A 1 -2.648 -1.070 -0.694 1.00 0.00 H -HETATM 50 C21 CHL A 1 -3.098 -2.228 -2.495 1.00 0.00 C -HETATM 51 H211 CHL A 1 -4.070 -2.699 -2.150 1.00 0.00 H -HETATM 52 H212 CHL A 1 -2.392 -2.987 -2.086 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.153 -2.254 -3.568 1.00 0.00 H -HETATM 54 C22 CHL A 1 -4.341 -0.342 -1.517 1.00 0.00 C -HETATM 55 H221 CHL A 1 -4.845 -1.113 -0.883 1.00 0.00 H -HETATM 56 H222 CHL A 1 -4.235 0.582 -0.850 1.00 0.00 H -HETATM 57 C23 CHL A 1 -5.203 -0.082 -2.742 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.610 -0.001 -3.643 1.00 0.00 H -HETATM 59 H232 CHL A 1 -5.620 -1.081 -2.896 1.00 0.00 H -HETATM 60 C24 CHL A 1 -6.231 1.027 -2.541 1.00 0.00 C -HETATM 61 H241 CHL A 1 -5.656 1.982 -2.393 1.00 0.00 H -HETATM 62 H242 CHL A 1 -6.860 1.166 -3.467 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.201 0.778 -1.398 1.00 0.00 C -HETATM 64 H251 CHL A 1 -6.642 0.449 -0.470 1.00 0.00 H -HETATM 65 C26 CHL A 1 -8.089 -0.360 -1.648 1.00 0.00 C -HETATM 66 H261 CHL A 1 -8.580 -0.481 -0.762 1.00 0.00 H -HETATM 67 H262 CHL A 1 -7.688 -1.362 -1.801 1.00 0.00 H -HETATM 68 H263 CHL A 1 -8.863 -0.212 -2.437 1.00 0.00 H -HETATM 69 C27 CHL A 1 -8.044 2.058 -1.156 1.00 0.00 C -HETATM 70 H271 CHL A 1 -7.536 2.897 -0.606 1.00 0.00 H -HETATM 71 H272 CHL A 1 -8.859 1.833 -0.430 1.00 0.00 H -HETATM 72 H273 CHL A 1 -8.515 2.374 -2.102 1.00 0.00 H -HETATM 73 O1 CHL A 1 7.495 1.001 -5.877 1.00 0.00 O -HETATM 74 HO1 CHL A 1 8.089 0.620 -5.204 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.950 -1.367 4.532 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.170 -1.527 3.467 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.552 -2.338 4.889 1.00 0.00 H +HETATM 4 C2 CHL A 1 4.350 -1.366 5.219 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.283 -1.351 6.339 1.00 0.00 H +HETATM 6 H22 CHL A 1 4.961 -2.218 4.907 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.173 -0.156 4.666 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.237 -0.181 3.600 1.00 0.00 H +HETATM 9 C4 CHL A 1 4.476 1.152 5.022 1.00 0.00 C +HETATM 10 H41 CHL A 1 4.548 1.491 6.118 1.00 0.00 H +HETATM 11 H42 CHL A 1 5.165 1.852 4.425 1.00 0.00 H +HETATM 12 C5 CHL A 1 3.049 1.179 4.477 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.642 2.254 3.833 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.213 3.249 3.881 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.246 2.375 3.167 1.00 0.00 C +HETATM 16 H71 CHL A 1 1.003 3.377 3.300 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.441 2.181 2.102 1.00 0.00 H +HETATM 18 C8 CHL A 1 0.241 1.299 3.592 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.065 1.549 4.628 1.00 0.00 H +HETATM 20 C9 CHL A 1 0.860 -0.105 3.740 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.283 -0.330 2.782 1.00 0.00 H +HETATM 22 C10 CHL A 1 2.134 -0.064 4.739 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.161 -1.250 4.043 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.364 -2.263 4.076 1.00 0.00 H +HETATM 25 H112 CHL A 1 -0.557 -1.215 5.084 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.341 -1.151 3.018 1.00 0.00 C +HETATM 27 H121 CHL A 1 -0.798 -1.351 2.094 1.00 0.00 H +HETATM 28 H122 CHL A 1 -2.048 -1.953 3.291 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.026 0.260 2.955 1.00 0.00 C +HETATM 30 C14 CHL A 1 -0.918 1.292 2.616 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.408 0.996 1.708 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.680 2.623 2.407 1.00 0.00 C +HETATM 33 H151 CHL A 1 -1.844 3.102 3.380 1.00 0.00 H +HETATM 34 H152 CHL A 1 -1.134 3.322 1.794 1.00 0.00 H +HETATM 35 C16 CHL A 1 -2.986 2.193 1.717 1.00 0.00 C +HETATM 36 H161 CHL A 1 -3.869 2.692 2.103 1.00 0.00 H +HETATM 37 H162 CHL A 1 -2.916 2.408 0.678 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.047 0.588 1.822 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.658 0.163 0.942 1.00 0.00 H +HETATM 40 C18 CHL A 1 -2.767 0.473 4.310 1.00 0.00 C +HETATM 41 H181 CHL A 1 -3.391 1.406 4.286 1.00 0.00 H +HETATM 42 H182 CHL A 1 -2.022 0.517 5.187 1.00 0.00 H +HETATM 43 H183 CHL A 1 -3.445 -0.391 4.480 1.00 0.00 H +HETATM 44 C19 CHL A 1 1.686 0.003 6.210 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.098 0.894 6.374 1.00 0.00 H +HETATM 46 H192 CHL A 1 2.563 0.014 6.768 1.00 0.00 H +HETATM 47 H193 CHL A 1 1.080 -0.821 6.452 1.00 0.00 H +HETATM 48 C20 CHL A 1 -4.479 -0.026 1.900 1.00 0.00 C +HETATM 49 H201 CHL A 1 -4.969 0.202 2.866 1.00 0.00 H +HETATM 50 C21 CHL A 1 -4.463 -1.585 1.920 1.00 0.00 C +HETATM 51 H211 CHL A 1 -5.501 -1.875 1.672 1.00 0.00 H +HETATM 52 H212 CHL A 1 -4.053 -2.075 2.800 1.00 0.00 H +HETATM 53 H213 CHL A 1 -4.000 -1.973 1.032 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.445 0.550 0.839 1.00 0.00 C +HETATM 55 H221 CHL A 1 -6.344 0.162 1.073 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.605 1.606 1.070 1.00 0.00 H +HETATM 57 C23 CHL A 1 -4.908 0.222 -0.580 1.00 0.00 C +HETATM 58 H231 CHL A 1 -4.135 0.873 -0.878 1.00 0.00 H +HETATM 59 H232 CHL A 1 -4.523 -0.789 -0.751 1.00 0.00 H +HETATM 60 C24 CHL A 1 -5.922 0.486 -1.671 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.277 1.534 -1.645 1.00 0.00 H +HETATM 62 H242 CHL A 1 -5.422 0.356 -2.624 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.038 -0.499 -1.781 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.620 -0.314 -0.909 1.00 0.00 H +HETATM 65 C26 CHL A 1 -6.644 -1.993 -1.695 1.00 0.00 C +HETATM 66 H261 CHL A 1 -6.074 -2.248 -0.794 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.027 -2.225 -2.565 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.547 -2.684 -1.641 1.00 0.00 H +HETATM 69 C27 CHL A 1 -7.796 -0.210 -3.144 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.091 0.823 -3.101 1.00 0.00 H +HETATM 71 H272 CHL A 1 -8.782 -0.717 -3.161 1.00 0.00 H +HETATM 72 H273 CHL A 1 -7.236 -0.485 -4.015 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.397 -0.074 5.395 1.00 0.00 O +HETATM 74 HO1 CHL A 1 6.095 -0.438 6.322 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 4.269 -2.442 1.715 1.00 0.00 C -HETATM 77 H11 CHL B 1 3.606 -2.633 0.823 1.00 0.00 H -HETATM 78 H12 CHL B 1 3.818 -3.036 2.558 1.00 0.00 H -HETATM 79 C2 CHL B 1 5.633 -3.019 1.422 1.00 0.00 C -HETATM 80 H21 CHL B 1 6.244 -2.837 2.249 1.00 0.00 H -HETATM 81 H22 CHL B 1 5.520 -4.137 1.282 1.00 0.00 H -HETATM 82 C3 CHL B 1 6.167 -2.279 0.209 1.00 0.00 C -HETATM 83 H31 CHL B 1 5.599 -2.452 -0.766 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.300 -0.732 0.406 1.00 0.00 C -HETATM 85 H41 CHL B 1 7.098 -0.579 1.090 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.740 -0.243 -0.439 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.054 -0.062 0.943 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.627 1.085 0.459 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.181 1.551 -0.369 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.290 1.732 0.897 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.445 2.810 1.014 1.00 0.00 H -HETATM 92 H72 CHL B 1 2.668 1.751 -0.002 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.576 1.092 2.069 1.00 0.00 C -HETATM 94 H81 CHL B 1 3.032 1.448 3.018 1.00 0.00 H -HETATM 95 C9 CHL B 1 2.705 -0.462 1.946 1.00 0.00 C -HETATM 96 H91 CHL B 1 2.312 -0.749 0.936 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.237 -0.881 1.960 1.00 0.00 C -HETATM 98 C11 CHL B 1 1.843 -1.190 3.003 1.00 0.00 C -HETATM 99 H111 CHL B 1 1.849 -2.221 2.876 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.168 -1.017 4.026 1.00 0.00 H -HETATM 101 C12 CHL B 1 0.400 -0.747 2.933 1.00 0.00 C -HETATM 102 H121 CHL B 1 -0.007 -1.119 1.935 1.00 0.00 H -HETATM 103 H122 CHL B 1 -0.131 -1.354 3.759 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.206 0.815 3.111 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.092 1.490 1.999 1.00 0.00 C -HETATM 106 H141 CHL B 1 0.794 1.097 1.010 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.744 2.973 2.033 1.00 0.00 C -HETATM 108 H151 CHL B 1 1.166 3.544 2.848 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.919 3.508 1.126 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.772 2.964 2.311 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.005 3.741 3.074 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.350 3.294 1.418 1.00 0.00 H -HETATM 113 C17 CHL B 1 -1.156 1.467 2.641 1.00 0.00 C -HETATM 114 H171 CHL B 1 -1.408 0.997 1.740 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.611 1.118 4.541 1.00 0.00 C -HETATM 116 H181 CHL B 1 0.551 2.254 4.727 1.00 0.00 H -HETATM 117 H182 CHL B 1 1.592 0.776 4.631 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.008 0.581 5.287 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.909 -0.584 3.273 1.00 0.00 C -HETATM 120 H191 CHL B 1 6.007 -0.710 3.270 1.00 0.00 H -HETATM 121 H192 CHL B 1 4.479 -1.187 4.071 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.791 0.532 3.563 1.00 0.00 H -HETATM 123 C20 CHL B 1 -2.392 1.382 3.611 1.00 0.00 C -HETATM 124 H201 CHL B 1 -2.106 1.893 4.521 1.00 0.00 H -HETATM 125 C21 CHL B 1 -2.688 -0.080 3.890 1.00 0.00 C -HETATM 126 H211 CHL B 1 -3.772 -0.250 4.092 1.00 0.00 H -HETATM 127 H212 CHL B 1 -2.131 -0.344 4.806 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.318 -0.758 3.134 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.642 2.152 3.158 1.00 0.00 C -HETATM 130 H221 CHL B 1 -4.265 1.994 4.014 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.347 3.231 3.090 1.00 0.00 H -HETATM 132 C23 CHL B 1 -4.349 1.705 1.888 1.00 0.00 C -HETATM 133 H231 CHL B 1 -4.050 2.464 1.188 1.00 0.00 H -HETATM 134 H232 CHL B 1 -3.891 0.802 1.500 1.00 0.00 H -HETATM 135 C24 CHL B 1 -5.841 1.515 2.097 1.00 0.00 C -HETATM 136 H241 CHL B 1 -6.203 2.331 2.636 1.00 0.00 H -HETATM 137 H242 CHL B 1 -6.368 1.469 1.168 1.00 0.00 H -HETATM 138 C25 CHL B 1 -6.316 0.196 2.819 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.834 0.068 3.849 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.927 -1.127 2.096 1.00 0.00 C -HETATM 141 H261 CHL B 1 -6.323 -2.036 2.594 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.850 -1.350 1.913 1.00 0.00 H -HETATM 143 H263 CHL B 1 -6.247 -1.158 1.082 1.00 0.00 H -HETATM 144 C27 CHL B 1 -7.837 0.125 2.986 1.00 0.00 C -HETATM 145 H271 CHL B 1 -8.330 1.041 3.427 1.00 0.00 H -HETATM 146 H272 CHL B 1 -8.031 -0.739 3.587 1.00 0.00 H -HETATM 147 H273 CHL B 1 -8.514 -0.113 2.147 1.00 0.00 H -HETATM 148 O1 CHL B 1 7.467 -2.749 0.013 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.059 -2.667 0.848 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.847 -1.460 -0.887 1.00 0.00 C +HETATM 77 H11 CHL B 1 5.954 -0.849 -1.787 1.00 0.00 H +HETATM 78 H12 CHL B 1 5.535 -2.450 -1.217 1.00 0.00 H +HETATM 79 C2 CHL B 1 7.244 -1.477 -0.209 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.269 -2.028 0.711 1.00 0.00 H +HETATM 81 H22 CHL B 1 7.991 -1.851 -0.912 1.00 0.00 H +HETATM 82 C3 CHL B 1 7.607 -0.037 0.018 1.00 0.00 C +HETATM 83 H31 CHL B 1 7.607 0.550 -0.932 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.656 0.645 0.978 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.724 0.069 1.923 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.973 1.673 1.295 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.218 0.598 0.468 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.546 1.737 0.347 1.00 0.00 C +HETATM 89 H61 CHL B 1 5.020 2.684 0.690 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.217 1.918 -0.334 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.552 2.551 0.320 1.00 0.00 H +HETATM 92 H72 CHL B 1 3.386 2.517 -1.252 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.485 0.570 -0.471 1.00 0.00 C +HETATM 94 H81 CHL B 1 2.129 0.296 0.486 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.441 -0.532 -1.050 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.810 -0.111 -1.961 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.735 -0.785 -0.054 1.00 0.00 C +HETATM 98 C11 CHL B 1 2.743 -1.853 -1.494 1.00 0.00 C +HETATM 99 H111 CHL B 1 3.518 -2.482 -1.999 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.429 -2.323 -0.539 1.00 0.00 H +HETATM 101 C12 CHL B 1 1.617 -1.555 -2.474 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.073 -1.169 -3.421 1.00 0.00 H +HETATM 103 H122 CHL B 1 1.179 -2.561 -2.572 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.646 -0.566 -1.818 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.417 0.723 -1.576 1.00 0.00 C +HETATM 106 H141 CHL B 1 2.014 1.005 -2.462 1.00 0.00 H +HETATM 107 C15 CHL B 1 0.426 1.872 -1.367 1.00 0.00 C +HETATM 108 H151 CHL B 1 0.229 1.992 -0.315 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.857 2.780 -1.722 1.00 0.00 H +HETATM 110 C16 CHL B 1 -0.789 1.432 -2.228 1.00 0.00 C +HETATM 111 H161 CHL B 1 -1.677 1.401 -1.610 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.842 2.169 -3.021 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.439 0.042 -2.751 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.063 0.213 -3.698 1.00 0.00 H +HETATM 115 C18 CHL B 1 -0.020 -1.192 -0.490 1.00 0.00 C +HETATM 116 H181 CHL B 1 -0.802 -0.540 -0.078 1.00 0.00 H +HETATM 117 H182 CHL B 1 0.616 -1.481 0.360 1.00 0.00 H +HETATM 118 H183 CHL B 1 -0.553 -2.117 -0.717 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.369 -1.714 1.126 1.00 0.00 C +HETATM 120 H191 CHL B 1 3.436 -1.327 1.584 1.00 0.00 H +HETATM 121 H192 CHL B 1 5.032 -1.806 1.996 1.00 0.00 H +HETATM 122 H193 CHL B 1 4.194 -2.750 0.760 1.00 0.00 H +HETATM 123 C20 CHL B 1 -1.689 -0.831 -3.031 1.00 0.00 C +HETATM 124 H201 CHL B 1 -2.194 -1.006 -2.051 1.00 0.00 H +HETATM 125 C21 CHL B 1 -1.276 -2.154 -3.575 1.00 0.00 C +HETATM 126 H211 CHL B 1 -0.931 -2.897 -2.888 1.00 0.00 H +HETATM 127 H212 CHL B 1 -0.484 -2.126 -4.433 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.106 -2.570 -4.152 1.00 0.00 H +HETATM 129 C22 CHL B 1 -2.798 -0.113 -3.855 1.00 0.00 C +HETATM 130 H221 CHL B 1 -3.681 -0.720 -3.524 1.00 0.00 H +HETATM 131 H222 CHL B 1 -2.994 0.882 -3.463 1.00 0.00 H +HETATM 132 C23 CHL B 1 -2.616 -0.108 -5.326 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.829 0.620 -5.576 1.00 0.00 H +HETATM 134 H232 CHL B 1 -2.301 -1.043 -5.652 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.815 0.309 -6.145 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.919 1.398 -5.987 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.660 0.298 -7.215 1.00 0.00 H +HETATM 138 C25 CHL B 1 -5.145 -0.398 -5.816 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.284 -0.003 -4.830 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.075 -2.001 -5.905 1.00 0.00 C +HETATM 141 H261 CHL B 1 -4.281 -2.284 -5.255 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.699 -2.405 -6.816 1.00 0.00 H +HETATM 143 H263 CHL B 1 -6.071 -2.426 -5.582 1.00 0.00 H +HETATM 144 C27 CHL B 1 -6.265 0.206 -6.692 1.00 0.00 C +HETATM 145 H271 CHL B 1 -6.105 1.275 -6.840 1.00 0.00 H +HETATM 146 H272 CHL B 1 -7.234 0.043 -6.307 1.00 0.00 H +HETATM 147 H273 CHL B 1 -6.173 -0.189 -7.716 1.00 0.00 H +HETATM 148 O1 CHL B 1 8.909 0.034 0.564 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.992 -0.551 1.285 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 5 -HETATM 1 C1 CHL A 1 3.837 -0.419 -5.775 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.239 0.132 -6.440 1.00 0.00 H -HETATM 3 H12 CHL A 1 3.679 -1.520 -5.910 1.00 0.00 H -HETATM 4 C2 CHL A 1 5.331 -0.185 -6.232 1.00 0.00 C -HETATM 5 H21 CHL A 1 6.023 -0.846 -5.716 1.00 0.00 H -HETATM 6 H22 CHL A 1 5.387 -0.510 -7.265 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.577 1.312 -6.001 1.00 0.00 C -HETATM 8 H31 CHL A 1 4.805 1.806 -6.526 1.00 0.00 H -HETATM 9 C4 CHL A 1 5.508 1.731 -4.595 1.00 0.00 C -HETATM 10 H41 CHL A 1 6.199 1.130 -4.021 1.00 0.00 H -HETATM 11 H42 CHL A 1 5.866 2.755 -4.452 1.00 0.00 H -HETATM 12 C5 CHL A 1 4.102 1.455 -4.020 1.00 0.00 C -HETATM 13 C6 CHL A 1 3.373 2.453 -3.524 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.781 3.378 -3.283 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.973 2.262 -2.926 1.00 0.00 C -HETATM 16 H71 CHL A 1 1.888 2.943 -1.992 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.242 2.646 -3.663 1.00 0.00 H -HETATM 18 C8 CHL A 1 1.690 0.818 -2.639 1.00 0.00 C -HETATM 19 H81 CHL A 1 2.321 0.485 -1.845 1.00 0.00 H -HETATM 20 C9 CHL A 1 2.028 -0.043 -3.887 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.600 0.507 -4.729 1.00 0.00 H -HETATM 22 C10 CHL A 1 3.532 0.050 -4.255 1.00 0.00 C -HETATM 23 C11 CHL A 1 1.412 -1.480 -3.730 1.00 0.00 C -HETATM 24 H111 CHL A 1 1.496 -1.893 -4.757 1.00 0.00 H -HETATM 25 H112 CHL A 1 2.055 -2.157 -3.090 1.00 0.00 H -HETATM 26 C12 CHL A 1 -0.003 -1.639 -3.237 1.00 0.00 C -HETATM 27 H121 CHL A 1 -0.624 -1.560 -4.106 1.00 0.00 H -HETATM 28 H122 CHL A 1 -0.041 -2.713 -2.969 1.00 0.00 H -HETATM 29 C13 CHL A 1 -0.315 -0.683 -2.067 1.00 0.00 C -HETATM 30 C14 CHL A 1 0.180 0.697 -2.420 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.287 0.876 -3.452 1.00 0.00 H -HETATM 32 C15 CHL A 1 -0.464 1.689 -1.417 1.00 0.00 C -HETATM 33 H151 CHL A 1 0.014 1.812 -0.415 1.00 0.00 H -HETATM 34 H152 CHL A 1 -0.549 2.689 -1.817 1.00 0.00 H -HETATM 35 C16 CHL A 1 -1.824 1.035 -1.096 1.00 0.00 C -HETATM 36 H161 CHL A 1 -1.902 0.945 -0.003 1.00 0.00 H -HETATM 37 H162 CHL A 1 -2.581 1.754 -1.320 1.00 0.00 H -HETATM 38 C17 CHL A 1 -1.831 -0.350 -1.901 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.337 -0.028 -2.889 1.00 0.00 H -HETATM 40 C18 CHL A 1 0.141 -1.173 -0.669 1.00 0.00 C -HETATM 41 H181 CHL A 1 -0.264 -0.541 0.131 1.00 0.00 H -HETATM 42 H182 CHL A 1 1.202 -1.224 -0.536 1.00 0.00 H -HETATM 43 H183 CHL A 1 -0.265 -2.186 -0.442 1.00 0.00 H -HETATM 44 C19 CHL A 1 4.336 -0.967 -3.394 1.00 0.00 C -HETATM 45 H191 CHL A 1 5.352 -0.736 -3.461 1.00 0.00 H -HETATM 46 H192 CHL A 1 4.164 -1.942 -3.730 1.00 0.00 H -HETATM 47 H193 CHL A 1 4.125 -0.944 -2.263 1.00 0.00 H -HETATM 48 C20 CHL A 1 -2.902 -1.389 -1.306 1.00 0.00 C -HETATM 49 H201 CHL A 1 -2.705 -1.449 -0.216 1.00 0.00 H -HETATM 50 C21 CHL A 1 -2.701 -2.803 -1.812 1.00 0.00 C -HETATM 51 H211 CHL A 1 -3.350 -3.565 -1.336 1.00 0.00 H -HETATM 52 H212 CHL A 1 -1.671 -3.124 -1.679 1.00 0.00 H -HETATM 53 H213 CHL A 1 -2.920 -2.817 -2.853 1.00 0.00 H -HETATM 54 C22 CHL A 1 -4.294 -0.808 -1.332 1.00 0.00 C -HETATM 55 H221 CHL A 1 -4.984 -1.429 -0.644 1.00 0.00 H -HETATM 56 H222 CHL A 1 -4.315 0.234 -0.992 1.00 0.00 H -HETATM 57 C23 CHL A 1 -5.091 -0.932 -2.603 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.414 -0.601 -3.375 1.00 0.00 H -HETATM 59 H232 CHL A 1 -5.374 -1.990 -2.762 1.00 0.00 H -HETATM 60 C24 CHL A 1 -6.295 -0.152 -2.806 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.123 0.949 -2.914 1.00 0.00 H -HETATM 62 H242 CHL A 1 -6.710 -0.522 -3.746 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.416 -0.129 -1.738 1.00 0.00 C -HETATM 64 H251 CHL A 1 -6.882 0.055 -0.726 1.00 0.00 H -HETATM 65 C26 CHL A 1 -8.064 -1.533 -1.505 1.00 0.00 C -HETATM 66 H261 CHL A 1 -8.643 -1.591 -0.624 1.00 0.00 H -HETATM 67 H262 CHL A 1 -7.210 -2.237 -1.389 1.00 0.00 H -HETATM 68 H263 CHL A 1 -8.728 -1.850 -2.347 1.00 0.00 H -HETATM 69 C27 CHL A 1 -8.488 0.883 -1.909 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.230 1.929 -1.559 1.00 0.00 H -HETATM 71 H272 CHL A 1 -9.388 0.678 -1.290 1.00 0.00 H -HETATM 72 H273 CHL A 1 -8.829 0.917 -2.956 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.835 1.521 -6.509 1.00 0.00 O -HETATM 74 HO1 CHL A 1 7.104 2.443 -6.295 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.976 -1.371 4.751 1.00 0.00 C +HETATM 2 H11 CHL A 1 3.145 -1.582 3.635 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.484 -2.203 5.286 1.00 0.00 H +HETATM 4 C2 CHL A 1 4.336 -1.318 5.391 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.273 -1.299 6.488 1.00 0.00 H +HETATM 6 H22 CHL A 1 4.770 -2.242 5.109 1.00 0.00 H +HETATM 7 C3 CHL A 1 5.028 -0.095 4.857 1.00 0.00 C +HETATM 8 H31 CHL A 1 5.075 -0.127 3.774 1.00 0.00 H +HETATM 9 C4 CHL A 1 4.280 1.119 5.426 1.00 0.00 C +HETATM 10 H41 CHL A 1 4.080 1.137 6.465 1.00 0.00 H +HETATM 11 H42 CHL A 1 4.784 2.107 5.184 1.00 0.00 H +HETATM 12 C5 CHL A 1 2.919 1.133 4.710 1.00 0.00 C +HETATM 13 C6 CHL A 1 2.579 2.160 4.029 1.00 0.00 C +HETATM 14 H61 CHL A 1 3.182 3.123 4.064 1.00 0.00 H +HETATM 15 C7 CHL A 1 1.318 2.273 3.312 1.00 0.00 C +HETATM 16 H71 CHL A 1 0.966 3.254 3.302 1.00 0.00 H +HETATM 17 H72 CHL A 1 1.611 2.076 2.280 1.00 0.00 H +HETATM 18 C8 CHL A 1 0.286 1.187 3.602 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.110 1.559 4.565 1.00 0.00 H +HETATM 20 C9 CHL A 1 0.983 -0.221 3.735 1.00 0.00 C +HETATM 21 H91 CHL A 1 1.413 -0.439 2.792 1.00 0.00 H +HETATM 22 C10 CHL A 1 2.052 -0.117 4.863 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.101 -1.334 3.946 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.282 -2.337 3.869 1.00 0.00 H +HETATM 25 H112 CHL A 1 -0.546 -1.216 4.909 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.350 -1.285 3.024 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.135 -1.552 1.984 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.996 -2.085 3.498 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.000 0.097 3.006 1.00 0.00 C +HETATM 30 C14 CHL A 1 -0.870 1.110 2.622 1.00 0.00 C +HETATM 31 H141 CHL A 1 -0.374 0.747 1.724 1.00 0.00 H +HETATM 32 C15 CHL A 1 -1.533 2.449 2.314 1.00 0.00 C +HETATM 33 H151 CHL A 1 -1.649 2.965 3.301 1.00 0.00 H +HETATM 34 H152 CHL A 1 -0.821 2.935 1.613 1.00 0.00 H +HETATM 35 C16 CHL A 1 -2.918 1.988 1.753 1.00 0.00 C +HETATM 36 H161 CHL A 1 -3.740 2.359 2.319 1.00 0.00 H +HETATM 37 H162 CHL A 1 -3.006 2.479 0.787 1.00 0.00 H +HETATM 38 C17 CHL A 1 -2.948 0.446 1.786 1.00 0.00 C +HETATM 39 H171 CHL A 1 -2.478 0.065 0.935 1.00 0.00 H +HETATM 40 C18 CHL A 1 -2.649 0.392 4.401 1.00 0.00 C +HETATM 41 H181 CHL A 1 -3.167 1.317 4.419 1.00 0.00 H +HETATM 42 H182 CHL A 1 -1.985 0.380 5.274 1.00 0.00 H +HETATM 43 H183 CHL A 1 -3.403 -0.332 4.501 1.00 0.00 H +HETATM 44 C19 CHL A 1 1.435 -0.028 6.290 1.00 0.00 C +HETATM 45 H191 CHL A 1 0.810 0.876 6.414 1.00 0.00 H +HETATM 46 H192 CHL A 1 2.190 0.088 7.105 1.00 0.00 H +HETATM 47 H193 CHL A 1 1.006 -1.008 6.509 1.00 0.00 H +HETATM 48 C20 CHL A 1 -4.433 -0.154 1.885 1.00 0.00 C +HETATM 49 H201 CHL A 1 -4.923 0.302 2.734 1.00 0.00 H +HETATM 50 C21 CHL A 1 -4.428 -1.667 2.089 1.00 0.00 C +HETATM 51 H211 CHL A 1 -5.493 -2.044 2.143 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.944 -1.912 2.964 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.935 -2.133 1.213 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.325 0.280 0.787 1.00 0.00 C +HETATM 55 H221 CHL A 1 -6.271 -0.138 0.937 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.624 1.364 0.932 1.00 0.00 H +HETATM 57 C23 CHL A 1 -4.844 0.063 -0.646 1.00 0.00 C +HETATM 58 H231 CHL A 1 -3.992 0.786 -0.742 1.00 0.00 H +HETATM 59 H232 CHL A 1 -4.450 -0.915 -0.780 1.00 0.00 H +HETATM 60 C24 CHL A 1 -5.865 0.348 -1.722 1.00 0.00 C +HETATM 61 H241 CHL A 1 -6.244 1.385 -1.700 1.00 0.00 H +HETATM 62 H242 CHL A 1 -5.525 0.275 -2.700 1.00 0.00 H +HETATM 63 C25 CHL A 1 -7.085 -0.540 -1.582 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.518 -0.373 -0.654 1.00 0.00 H +HETATM 65 C26 CHL A 1 -6.759 -2.069 -1.654 1.00 0.00 C +HETATM 66 H261 CHL A 1 -6.206 -2.260 -0.817 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.186 -2.230 -2.480 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.639 -2.713 -1.529 1.00 0.00 H +HETATM 69 C27 CHL A 1 -8.074 -0.309 -2.732 1.00 0.00 C +HETATM 70 H271 CHL A 1 -8.405 0.720 -2.648 1.00 0.00 H +HETATM 71 H272 CHL A 1 -9.021 -0.964 -2.681 1.00 0.00 H +HETATM 72 H273 CHL A 1 -7.542 -0.414 -3.680 1.00 0.00 H +HETATM 73 O1 CHL A 1 6.320 -0.040 5.389 1.00 0.00 O +HETATM 74 HO1 CHL A 1 6.327 0.159 6.397 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 4.259 -2.620 1.463 1.00 0.00 C -HETATM 77 H11 CHL B 1 3.514 -2.760 0.678 1.00 0.00 H -HETATM 78 H12 CHL B 1 4.038 -3.370 2.257 1.00 0.00 H -HETATM 79 C2 CHL B 1 5.530 -3.144 0.839 1.00 0.00 C -HETATM 80 H21 CHL B 1 6.282 -3.149 1.560 1.00 0.00 H -HETATM 81 H22 CHL B 1 5.453 -4.198 0.583 1.00 0.00 H -HETATM 82 C3 CHL B 1 5.861 -2.268 -0.376 1.00 0.00 C -HETATM 83 H31 CHL B 1 4.996 -2.352 -1.058 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.045 -0.844 0.008 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.871 -0.850 0.699 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.278 -0.238 -0.889 1.00 0.00 H -HETATM 87 C5 CHL B 1 4.889 -0.248 0.737 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.469 0.987 0.367 1.00 0.00 C -HETATM 89 H61 CHL B 1 4.912 1.407 -0.548 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.371 1.757 1.094 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.777 2.682 1.459 1.00 0.00 H -HETATM 92 H72 CHL B 1 2.618 2.022 0.303 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.783 0.958 2.266 1.00 0.00 C -HETATM 94 H81 CHL B 1 3.267 1.150 3.222 1.00 0.00 H -HETATM 95 C9 CHL B 1 2.815 -0.563 2.147 1.00 0.00 C -HETATM 96 H91 CHL B 1 2.267 -0.684 1.270 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.271 -1.093 1.835 1.00 0.00 C -HETATM 98 C11 CHL B 1 1.981 -1.408 3.249 1.00 0.00 C -HETATM 99 H111 CHL B 1 1.967 -2.463 3.101 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.460 -1.335 4.185 1.00 0.00 H -HETATM 101 C12 CHL B 1 0.556 -0.869 3.387 1.00 0.00 C -HETATM 102 H121 CHL B 1 0.041 -1.190 2.555 1.00 0.00 H -HETATM 103 H122 CHL B 1 0.072 -1.365 4.209 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.447 0.664 3.504 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.231 1.290 2.261 1.00 0.00 C -HETATM 106 H141 CHL B 1 0.837 0.742 1.346 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.735 2.783 2.221 1.00 0.00 C -HETATM 108 H151 CHL B 1 1.279 3.504 2.823 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.711 3.169 1.131 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.689 2.678 2.812 1.00 0.00 C -HETATM 111 H161 CHL B 1 -0.649 3.360 3.681 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.444 3.110 2.183 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.973 1.219 3.200 1.00 0.00 C -HETATM 114 H171 CHL B 1 -1.360 0.713 2.286 1.00 0.00 H -HETATM 115 C18 CHL B 1 1.033 1.095 4.877 1.00 0.00 C -HETATM 116 H181 CHL B 1 1.182 2.169 4.936 1.00 0.00 H -HETATM 117 H182 CHL B 1 2.034 0.713 5.090 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.487 0.602 5.780 1.00 0.00 H -HETATM 119 C19 CHL B 1 5.158 -0.962 3.114 1.00 0.00 C -HETATM 120 H191 CHL B 1 6.155 -1.367 3.010 1.00 0.00 H -HETATM 121 H192 CHL B 1 4.701 -1.545 3.854 1.00 0.00 H -HETATM 122 H193 CHL B 1 5.208 0.165 3.410 1.00 0.00 H -HETATM 123 C20 CHL B 1 -2.133 1.232 4.168 1.00 0.00 C -HETATM 124 H201 CHL B 1 -1.830 1.748 5.128 1.00 0.00 H -HETATM 125 C21 CHL B 1 -2.501 -0.134 4.697 1.00 0.00 C -HETATM 126 H211 CHL B 1 -3.301 -0.147 5.423 1.00 0.00 H -HETATM 127 H212 CHL B 1 -1.741 -0.511 5.370 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.665 -0.774 3.897 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.429 1.955 3.467 1.00 0.00 C -HETATM 130 H221 CHL B 1 -4.312 1.794 4.092 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.215 3.020 3.363 1.00 0.00 H -HETATM 132 C23 CHL B 1 -3.811 1.405 2.072 1.00 0.00 C -HETATM 133 H231 CHL B 1 -3.303 2.013 1.372 1.00 0.00 H -HETATM 134 H232 CHL B 1 -3.613 0.322 2.082 1.00 0.00 H -HETATM 135 C24 CHL B 1 -5.241 1.496 1.672 1.00 0.00 C -HETATM 136 H241 CHL B 1 -5.421 2.538 1.674 1.00 0.00 H -HETATM 137 H242 CHL B 1 -5.427 1.089 0.628 1.00 0.00 H -HETATM 138 C25 CHL B 1 -6.190 0.619 2.535 1.00 0.00 C -HETATM 139 H251 CHL B 1 -6.238 1.079 3.564 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.798 -0.837 2.470 1.00 0.00 C -HETATM 141 H261 CHL B 1 -6.518 -1.471 2.908 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.769 -1.046 2.853 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.802 -1.083 1.422 1.00 0.00 H -HETATM 144 C27 CHL B 1 -7.598 0.862 2.114 1.00 0.00 C -HETATM 145 H271 CHL B 1 -7.804 1.934 2.005 1.00 0.00 H -HETATM 146 H272 CHL B 1 -8.245 0.466 2.876 1.00 0.00 H -HETATM 147 H273 CHL B 1 -7.850 0.270 1.206 1.00 0.00 H -HETATM 148 O1 CHL B 1 7.075 -2.694 -1.034 1.00 0.00 O -HETATM 149 HO1 CHL B 1 7.900 -2.416 -0.492 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.708 -1.260 -0.968 1.00 0.00 C +HETATM 77 H11 CHL B 1 5.962 -0.741 -1.891 1.00 0.00 H +HETATM 78 H12 CHL B 1 5.414 -2.218 -1.325 1.00 0.00 H +HETATM 79 C2 CHL B 1 7.036 -1.339 -0.160 1.00 0.00 C +HETATM 80 H21 CHL B 1 6.845 -1.859 0.804 1.00 0.00 H +HETATM 81 H22 CHL B 1 7.774 -1.954 -0.687 1.00 0.00 H +HETATM 82 C3 CHL B 1 7.569 -0.001 0.396 1.00 0.00 C +HETATM 83 H31 CHL B 1 7.792 0.634 -0.522 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.393 0.694 1.221 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.320 0.182 2.177 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.756 1.704 1.377 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.088 0.767 0.459 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.441 1.895 0.318 1.00 0.00 C +HETATM 89 H61 CHL B 1 4.917 2.783 0.812 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.112 2.100 -0.450 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.506 2.815 0.132 1.00 0.00 H +HETATM 92 H72 CHL B 1 3.378 2.614 -1.416 1.00 0.00 H +HETATM 93 C8 CHL B 1 2.316 0.791 -0.599 1.00 0.00 C +HETATM 94 H81 CHL B 1 1.901 0.540 0.374 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.408 -0.214 -1.147 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.867 0.292 -2.033 1.00 0.00 H +HETATM 97 C10 CHL B 1 4.577 -0.571 -0.123 1.00 0.00 C +HETATM 98 C11 CHL B 1 2.713 -1.575 -1.762 1.00 0.00 C +HETATM 99 H111 CHL B 1 3.495 -2.080 -2.318 1.00 0.00 H +HETATM 100 H112 CHL B 1 2.423 -2.300 -0.968 1.00 0.00 H +HETATM 101 C12 CHL B 1 1.525 -1.378 -2.647 1.00 0.00 C +HETATM 102 H121 CHL B 1 1.828 -0.912 -3.675 1.00 0.00 H +HETATM 103 H122 CHL B 1 1.173 -2.392 -2.904 1.00 0.00 H +HETATM 104 C13 CHL B 1 0.463 -0.513 -1.903 1.00 0.00 C +HETATM 105 C14 CHL B 1 1.145 0.892 -1.635 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.738 1.124 -2.499 1.00 0.00 H +HETATM 107 C15 CHL B 1 -0.025 1.941 -1.469 1.00 0.00 C +HETATM 108 H151 CHL B 1 -0.318 2.046 -0.444 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.316 2.932 -1.787 1.00 0.00 H +HETATM 110 C16 CHL B 1 -1.203 1.366 -2.213 1.00 0.00 C +HETATM 111 H161 CHL B 1 -2.076 1.380 -1.594 1.00 0.00 H +HETATM 112 H162 CHL B 1 -1.485 1.989 -3.038 1.00 0.00 H +HETATM 113 C17 CHL B 1 -0.738 -0.022 -2.755 1.00 0.00 C +HETATM 114 H171 CHL B 1 -0.439 0.237 -3.709 1.00 0.00 H +HETATM 115 C18 CHL B 1 0.001 -1.224 -0.652 1.00 0.00 C +HETATM 116 H181 CHL B 1 -0.602 -0.440 -0.214 1.00 0.00 H +HETATM 117 H182 CHL B 1 0.771 -1.437 0.062 1.00 0.00 H +HETATM 118 H183 CHL B 1 -0.639 -2.054 -0.832 1.00 0.00 H +HETATM 119 C19 CHL B 1 4.110 -1.486 1.008 1.00 0.00 C +HETATM 120 H191 CHL B 1 3.166 -1.132 1.355 1.00 0.00 H +HETATM 121 H192 CHL B 1 4.802 -1.644 1.843 1.00 0.00 H +HETATM 122 H193 CHL B 1 3.898 -2.540 0.748 1.00 0.00 H +HETATM 123 C20 CHL B 1 -1.920 -1.021 -3.007 1.00 0.00 C +HETATM 124 H201 CHL B 1 -2.331 -1.164 -2.070 1.00 0.00 H +HETATM 125 C21 CHL B 1 -1.508 -2.457 -3.469 1.00 0.00 C +HETATM 126 H211 CHL B 1 -1.015 -3.095 -2.736 1.00 0.00 H +HETATM 127 H212 CHL B 1 -0.878 -2.320 -4.398 1.00 0.00 H +HETATM 128 H213 CHL B 1 -2.390 -2.843 -3.822 1.00 0.00 H +HETATM 129 C22 CHL B 1 -3.062 -0.492 -3.854 1.00 0.00 C +HETATM 130 H221 CHL B 1 -3.882 -1.218 -3.664 1.00 0.00 H +HETATM 131 H222 CHL B 1 -3.440 0.419 -3.354 1.00 0.00 H +HETATM 132 C23 CHL B 1 -2.792 -0.255 -5.283 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.900 0.376 -5.481 1.00 0.00 H +HETATM 134 H232 CHL B 1 -2.616 -1.235 -5.763 1.00 0.00 H +HETATM 135 C24 CHL B 1 -4.067 0.254 -6.008 1.00 0.00 C +HETATM 136 H241 CHL B 1 -4.339 1.282 -5.582 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.774 0.478 -7.026 1.00 0.00 H +HETATM 138 C25 CHL B 1 -5.327 -0.545 -5.962 1.00 0.00 C +HETATM 139 H251 CHL B 1 -5.636 -0.505 -4.897 1.00 0.00 H +HETATM 140 C26 CHL B 1 -5.141 -1.954 -6.482 1.00 0.00 C +HETATM 141 H261 CHL B 1 -4.442 -2.493 -5.876 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.799 -2.046 -7.495 1.00 0.00 H +HETATM 143 H263 CHL B 1 -6.128 -2.466 -6.322 1.00 0.00 H +HETATM 144 C27 CHL B 1 -6.462 0.187 -6.675 1.00 0.00 C +HETATM 145 H271 CHL B 1 -6.458 1.077 -6.050 1.00 0.00 H +HETATM 146 H272 CHL B 1 -7.391 -0.302 -6.604 1.00 0.00 H +HETATM 147 H273 CHL B 1 -6.089 0.537 -7.645 1.00 0.00 H +HETATM 148 O1 CHL B 1 8.778 -0.195 1.170 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.666 0.312 1.956 1.00 0.00 H TER 150 CHL B 1 ENDMDL CONECT 1 2 3 4 22 diff --git a/amber/test/cases/lipid.02/test.json b/amber/test/cases/lipid.02/test.json index 97a49399..0784201e 100644 --- a/amber/test/cases/lipid.02/test.json +++ b/amber/test/cases/lipid.02/test.json @@ -1,18 +1,22 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.lipid17" + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] ], [ - "lipid17.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] ], - [ - [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.02/test.pdb b/amber/test/cases/lipid.02/test.pdb index 4838451c..99fb44fb 100644 --- a/amber/test/cases/lipid.02/test.pdb +++ b/amber/test/cases/lipid.02/test.pdb @@ -1,1237 +1,1237 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H12T LAL A 1 -3.536 5.031 -4.204 1.00 0.00 H -HETATM 2 C112 LAL A 1 -4.091 5.021 -3.053 1.00 0.00 C -HETATM 3 H12R LAL A 1 -4.213 5.834 -2.436 1.00 0.00 H -HETATM 4 H12S LAL A 1 -3.058 4.555 -3.032 1.00 0.00 H -HETATM 5 C111 LAL A 1 -4.978 3.782 -2.556 1.00 0.00 C -HETATM 6 H11R LAL A 1 -6.017 4.029 -2.444 1.00 0.00 H -HETATM 7 H11S LAL A 1 -4.598 3.626 -1.603 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.991 2.458 -3.428 1.00 0.00 C -HETATM 9 H10R LAL A 1 -5.031 2.877 -4.679 1.00 0.00 H -HETATM 10 H10S LAL A 1 -5.823 1.927 -3.009 1.00 0.00 H -HETATM 11 C19 LAL A 1 -3.797 1.527 -3.275 1.00 0.00 C -HETATM 12 H9R LAL A 1 -3.979 1.572 -2.178 1.00 0.00 H -HETATM 13 H9S LAL A 1 -3.110 1.985 -3.771 1.00 0.00 H -HETATM 14 C18 LAL A 1 -3.568 0.023 -3.576 1.00 0.00 C -HETATM 15 H8R LAL A 1 -4.704 -0.176 -3.198 1.00 0.00 H -HETATM 16 H8S LAL A 1 -3.654 0.114 -4.667 1.00 0.00 H -HETATM 17 C17 LAL A 1 -2.655 -0.736 -2.878 1.00 0.00 C -HETATM 18 H7R LAL A 1 -2.580 -0.495 -1.706 1.00 0.00 H -HETATM 19 H7S LAL A 1 -1.584 -0.567 -2.849 1.00 0.00 H -HETATM 20 C16 LAL A 1 -2.666 -2.217 -3.508 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.325 -2.547 -4.514 1.00 0.00 H -HETATM 22 H6S LAL A 1 -1.773 -2.371 -2.889 1.00 0.00 H -HETATM 23 C15 LAL A 1 -3.557 -3.148 -3.127 1.00 0.00 C -HETATM 24 H5R LAL A 1 -4.093 -3.228 -4.118 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.310 -2.713 -2.295 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.960 -4.616 -3.106 1.00 0.00 C -HETATM 27 H4R LAL A 1 -3.725 -5.317 -3.478 1.00 0.00 H -HETATM 28 H4S LAL A 1 -2.208 -4.620 -3.629 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.853 -5.239 -1.726 1.00 0.00 C -HETATM 30 H3R LAL A 1 -3.799 -5.504 -1.468 1.00 0.00 H -HETATM 31 H3S LAL A 1 -2.247 -6.172 -1.868 1.00 0.00 H -HETATM 32 C12 LAL A 1 -1.975 -4.584 -0.708 1.00 0.00 C -HETATM 33 H2R LAL A 1 -0.974 -5.260 -0.884 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.911 -3.486 -0.918 1.00 0.00 H +HETATM 1 H12T LAL A 1 -0.558 0.590 -0.670 1.00 0.00 H +HETATM 2 C112 LAL A 1 -1.570 0.457 -0.296 1.00 0.00 C +HETATM 3 H12R LAL A 1 -1.431 0.599 0.775 1.00 0.00 H +HETATM 4 H12S LAL A 1 -1.811 -0.586 -0.476 1.00 0.00 H +HETATM 5 C111 LAL A 1 -2.620 1.323 -0.993 1.00 0.00 C +HETATM 6 H11R LAL A 1 -2.484 1.221 -2.079 1.00 0.00 H +HETATM 7 H11S LAL A 1 -2.260 2.364 -0.755 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.038 1.085 -0.470 1.00 0.00 C +HETATM 9 H10R LAL A 1 -4.093 0.755 0.556 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.448 0.195 -0.931 1.00 0.00 H +HETATM 11 C19 LAL A 1 -5.034 2.216 -0.692 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.939 1.731 -0.996 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.832 2.796 -1.585 1.00 0.00 H +HETATM 14 C18 LAL A 1 -5.221 3.182 0.408 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.833 2.763 1.132 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.849 3.907 -0.097 1.00 0.00 H +HETATM 17 C17 LAL A 1 -4.014 3.794 1.131 1.00 0.00 C +HETATM 18 H7R LAL A 1 -4.428 4.668 1.646 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.224 4.245 0.495 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.258 2.892 2.143 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.590 3.506 2.706 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.682 2.250 1.495 1.00 0.00 H +HETATM 23 C15 LAL A 1 -4.152 2.159 3.161 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.524 1.469 3.702 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.845 1.537 2.567 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.822 3.074 4.149 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.093 3.767 4.650 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.450 3.821 3.589 1.00 0.00 H +HETATM 29 C13 LAL A 1 -5.685 2.344 5.205 1.00 0.00 C +HETATM 30 H3R LAL A 1 -6.093 3.012 5.903 1.00 0.00 H +HETATM 31 H3S LAL A 1 -6.513 1.942 4.610 1.00 0.00 H +HETATM 32 C12 LAL A 1 -5.004 1.174 5.966 1.00 0.00 C +HETATM 33 H2R LAL A 1 -5.726 0.732 6.711 1.00 0.00 H +HETATM 34 H2S LAL A 1 -4.805 0.438 5.168 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -2.859 -4.549 0.630 1.00 0.00 C -HETATM 37 O12 PC B 1 -2.815 -5.590 1.289 1.00 0.00 O -HETATM 38 O11 PC B 1 -4.004 -3.958 0.307 1.00 0.00 O -HETATM 39 C1 PC B 1 -5.085 -3.727 1.376 1.00 0.00 C -HETATM 40 HR PC B 1 -5.927 -3.038 0.997 1.00 0.00 H -HETATM 41 HS PC B 1 -5.881 -4.718 1.467 1.00 0.00 H -HETATM 42 C2 PC B 1 -4.548 -3.311 2.737 1.00 0.00 C -HETATM 43 HX PC B 1 -4.186 -4.253 3.242 1.00 0.00 H -HETATM 44 C3 PC B 1 -5.575 -2.618 3.772 1.00 0.00 C -HETATM 45 HA PC B 1 -6.331 -3.377 3.624 1.00 0.00 H -HETATM 46 HB PC B 1 -6.269 -1.846 3.756 1.00 0.00 H -HETATM 47 O31 PC B 1 -4.865 -2.700 5.059 1.00 0.00 O -HETATM 48 P31 PC B 1 -5.172 -1.445 6.037 1.00 0.00 P -HETATM 49 O32 PC B 1 -4.323 -0.326 5.196 1.00 0.00 O -HETATM 50 C31 PC B 1 -3.540 0.621 5.953 1.00 0.00 C -HETATM 51 H1A PC B 1 -3.446 1.638 5.626 1.00 0.00 H -HETATM 52 H1B PC B 1 -4.342 0.522 6.825 1.00 0.00 H -HETATM 53 C32 PC B 1 -2.379 -0.097 6.406 1.00 0.00 C -HETATM 54 H2A PC B 1 -2.602 -1.092 5.904 1.00 0.00 H -HETATM 55 H2B PC B 1 -2.308 -0.047 7.347 1.00 0.00 H -HETATM 56 N31 PC B 1 -0.987 0.017 5.695 1.00 0.00 N -HETATM 57 C33 PC B 1 0.079 -0.721 6.371 1.00 0.00 C -HETATM 58 H3A PC B 1 0.888 0.056 6.321 1.00 0.00 H -HETATM 59 H3B PC B 1 -0.040 -0.485 7.489 1.00 0.00 H -HETATM 60 H3C PC B 1 0.177 -1.831 6.293 1.00 0.00 H -HETATM 61 C34 PC B 1 -1.472 -0.533 4.277 1.00 0.00 C -HETATM 62 H4A PC B 1 -0.596 -0.803 3.780 1.00 0.00 H -HETATM 63 H4B PC B 1 -2.410 -0.012 3.878 1.00 0.00 H -HETATM 64 H4C PC B 1 -1.403 -1.623 4.474 1.00 0.00 H -HETATM 65 C35 PC B 1 -0.622 1.428 5.358 1.00 0.00 C -HETATM 66 H5A PC B 1 -0.214 2.068 6.060 1.00 0.00 H -HETATM 67 H5B PC B 1 -1.488 1.751 4.837 1.00 0.00 H -HETATM 68 H5C PC B 1 0.361 1.541 4.946 1.00 0.00 H -HETATM 69 O33 PC B 1 -6.600 -0.916 5.957 1.00 0.00 O -HETATM 70 O34 PC B 1 -4.467 -1.912 7.241 1.00 0.00 O -HETATM 71 O21 PC B 1 -3.319 -2.564 2.503 1.00 0.00 O -HETATM 72 C21 PC B 1 -2.937 -1.496 1.719 1.00 0.00 C -HETATM 73 O22 PC B 1 -2.164 -1.715 0.735 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.801 1.579 6.741 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.875 1.985 7.871 1.00 0.00 O +HETATM 38 O11 PC B 1 -2.694 1.358 5.999 1.00 0.00 O +HETATM 39 C1 PC B 1 -1.337 1.459 6.551 1.00 0.00 C +HETATM 40 HR PC B 1 -1.256 2.409 6.998 1.00 0.00 H +HETATM 41 HS PC B 1 -1.230 0.678 7.279 1.00 0.00 H +HETATM 42 C2 PC B 1 -0.341 1.298 5.362 1.00 0.00 C +HETATM 43 HX PC B 1 0.615 1.546 5.800 1.00 0.00 H +HETATM 44 C3 PC B 1 -0.573 2.206 4.142 1.00 0.00 C +HETATM 45 HA PC B 1 -1.212 3.019 4.439 1.00 0.00 H +HETATM 46 HB PC B 1 -1.104 1.623 3.352 1.00 0.00 H +HETATM 47 O31 PC B 1 0.630 2.725 3.678 1.00 0.00 O +HETATM 48 P31 PC B 1 0.845 3.286 2.209 1.00 0.00 P +HETATM 49 O32 PC B 1 0.057 4.691 2.110 1.00 0.00 O +HETATM 50 C31 PC B 1 0.470 5.539 1.085 1.00 0.00 C +HETATM 51 H1A PC B 1 1.572 5.673 0.969 1.00 0.00 H +HETATM 52 H1B PC B 1 -0.080 6.498 1.181 1.00 0.00 H +HETATM 53 C32 PC B 1 -0.046 4.854 -0.223 1.00 0.00 C +HETATM 54 H2A PC B 1 -0.715 5.552 -0.686 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.704 4.134 0.099 1.00 0.00 H +HETATM 56 N31 PC B 1 0.794 4.260 -1.303 1.00 0.00 N +HETATM 57 C33 PC B 1 0.315 2.943 -1.670 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.746 2.972 -1.952 1.00 0.00 H +HETATM 59 H3B PC B 1 0.411 2.319 -0.746 1.00 0.00 H +HETATM 60 H3C PC B 1 0.891 2.502 -2.520 1.00 0.00 H +HETATM 61 C34 PC B 1 0.740 5.175 -2.470 1.00 0.00 C +HETATM 62 H4A PC B 1 0.726 6.199 -2.130 1.00 0.00 H +HETATM 63 H4B PC B 1 -0.203 4.973 -3.004 1.00 0.00 H +HETATM 64 H4C PC B 1 1.618 4.956 -3.134 1.00 0.00 H +HETATM 65 C35 PC B 1 2.240 4.085 -0.969 1.00 0.00 C +HETATM 66 H5A PC B 1 2.749 5.058 -0.764 1.00 0.00 H +HETATM 67 H5B PC B 1 2.849 3.549 -1.750 1.00 0.00 H +HETATM 68 H5C PC B 1 2.361 3.435 -0.038 1.00 0.00 H +HETATM 69 O33 PC B 1 0.259 2.375 1.241 1.00 0.00 O +HETATM 70 O34 PC B 1 2.268 3.582 2.057 1.00 0.00 O +HETATM 71 O21 PC B 1 -0.312 -0.095 4.971 1.00 0.00 O +HETATM 72 C21 PC B 1 0.572 -0.590 4.121 1.00 0.00 C +HETATM 73 O22 PC B 1 1.570 -0.047 3.681 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 2.685 3.918 5.773 1.00 0.00 H -HETATM 76 C114 MY C 1 3.296 3.239 5.698 1.00 0.00 C -HETATM 77 H14R MY C 1 2.465 2.698 5.698 1.00 0.00 H -HETATM 78 H14S MY C 1 3.810 3.686 6.584 1.00 0.00 H -HETATM 79 C113 MY C 1 4.061 3.206 4.447 1.00 0.00 C -HETATM 80 H13R MY C 1 4.660 2.379 4.291 1.00 0.00 H -HETATM 81 H13S MY C 1 4.545 4.379 4.475 1.00 0.00 H -HETATM 82 C112 MY C 1 3.146 3.363 3.370 1.00 0.00 C -HETATM 83 H12R MY C 1 2.856 2.549 2.718 1.00 0.00 H -HETATM 84 H12S MY C 1 3.750 3.640 2.518 1.00 0.00 H -HETATM 85 C111 MY C 1 2.515 4.802 3.244 1.00 0.00 C -HETATM 86 H11R MY C 1 3.249 5.578 3.204 1.00 0.00 H -HETATM 87 H11S MY C 1 1.746 4.730 3.844 1.00 0.00 H -HETATM 88 C110 MY C 1 1.880 5.035 2.022 1.00 0.00 C -HETATM 89 H10R MY C 1 1.631 4.015 1.418 1.00 0.00 H -HETATM 90 H10S MY C 1 2.062 5.497 1.109 1.00 0.00 H -HETATM 91 C19 MY C 1 0.209 5.225 1.855 1.00 0.00 C -HETATM 92 H9R MY C 1 -0.177 4.902 0.779 1.00 0.00 H -HETATM 93 H9S MY C 1 -0.112 6.250 1.575 1.00 0.00 H -HETATM 94 C18 MY C 1 -1.019 5.223 2.941 1.00 0.00 C -HETATM 95 H8R MY C 1 -0.668 5.982 3.743 1.00 0.00 H -HETATM 96 H8S MY C 1 -0.710 4.089 3.005 1.00 0.00 H -HETATM 97 C17 MY C 1 -2.289 5.079 2.030 1.00 0.00 C -HETATM 98 H7R MY C 1 -2.254 6.207 2.196 1.00 0.00 H -HETATM 99 H7S MY C 1 -2.604 4.930 0.920 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.684 4.594 2.700 1.00 0.00 C -HETATM 101 H6R MY C 1 -4.557 5.179 2.707 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.519 4.370 3.714 1.00 0.00 H -HETATM 103 C15 MY C 1 -4.078 3.013 2.568 1.00 0.00 C -HETATM 104 H5R MY C 1 -4.766 2.759 1.721 1.00 0.00 H -HETATM 105 H5S MY C 1 -4.565 2.214 3.239 1.00 0.00 H -HETATM 106 C14 MY C 1 -2.952 2.214 1.656 1.00 0.00 C -HETATM 107 H4R MY C 1 -2.366 3.049 0.899 1.00 0.00 H -HETATM 108 H4S MY C 1 -2.122 1.871 2.376 1.00 0.00 H -HETATM 109 C13 MY C 1 -3.323 0.796 0.955 1.00 0.00 C -HETATM 110 H3R MY C 1 -2.342 0.373 0.243 1.00 0.00 H -HETATM 111 H3S MY C 1 -4.304 1.126 0.477 1.00 0.00 H -HETATM 112 C12 MY C 1 -4.013 -0.393 1.627 1.00 0.00 C -HETATM 113 H2R MY C 1 -4.307 -0.464 2.741 1.00 0.00 H -HETATM 114 H2S MY C 1 -4.608 -0.870 0.932 1.00 0.00 H +HETATM 75 H14T MY C 1 0.881 -4.164 -3.867 1.00 0.00 H +HETATM 76 C114 MY C 1 0.572 -5.116 -4.285 1.00 0.00 C +HETATM 77 H14R MY C 1 1.494 -5.655 -4.505 1.00 0.00 H +HETATM 78 H14S MY C 1 -0.032 -4.891 -5.225 1.00 0.00 H +HETATM 79 C113 MY C 1 -0.306 -5.906 -3.330 1.00 0.00 C +HETATM 80 H13R MY C 1 0.208 -5.938 -2.425 1.00 0.00 H +HETATM 81 H13S MY C 1 -0.474 -6.876 -3.737 1.00 0.00 H +HETATM 82 C112 MY C 1 -1.620 -5.157 -2.992 1.00 0.00 C +HETATM 83 H12R MY C 1 -2.166 -5.028 -3.928 1.00 0.00 H +HETATM 84 H12S MY C 1 -1.487 -4.191 -2.575 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.463 -5.970 -1.990 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.889 -6.148 -1.070 1.00 0.00 H +HETATM 87 H11S MY C 1 -2.744 -6.858 -2.541 1.00 0.00 H +HETATM 88 C110 MY C 1 -3.764 -5.106 -1.461 1.00 0.00 C +HETATM 89 H10R MY C 1 -4.615 -5.237 -2.185 1.00 0.00 H +HETATM 90 H10S MY C 1 -3.471 -4.029 -1.428 1.00 0.00 H +HETATM 91 C19 MY C 1 -4.366 -5.465 0.004 1.00 0.00 C +HETATM 92 H9R MY C 1 -3.670 -5.839 0.717 1.00 0.00 H +HETATM 93 H9S MY C 1 -5.063 -6.248 -0.154 1.00 0.00 H +HETATM 94 C18 MY C 1 -5.144 -4.333 0.658 1.00 0.00 C +HETATM 95 H8R MY C 1 -6.035 -4.646 1.174 1.00 0.00 H +HETATM 96 H8S MY C 1 -5.508 -3.719 -0.148 1.00 0.00 H +HETATM 97 C17 MY C 1 -4.328 -3.354 1.543 1.00 0.00 C +HETATM 98 H7R MY C 1 -3.924 -3.791 2.479 1.00 0.00 H +HETATM 99 H7S MY C 1 -4.994 -2.593 2.028 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.323 -2.538 0.735 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.042 -1.573 1.210 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.708 -2.350 -0.253 1.00 0.00 H +HETATM 103 C15 MY C 1 -1.968 -3.226 0.616 1.00 0.00 C +HETATM 104 H5R MY C 1 -1.450 -2.715 -0.135 1.00 0.00 H +HETATM 105 H5S MY C 1 -2.028 -4.261 0.310 1.00 0.00 H +HETATM 106 C14 MY C 1 -1.134 -3.249 1.918 1.00 0.00 C +HETATM 107 H4R MY C 1 -0.324 -3.986 1.936 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.747 -3.571 2.742 1.00 0.00 H +HETATM 109 C13 MY C 1 -0.472 -1.941 2.401 1.00 0.00 C +HETATM 110 H3R MY C 1 -1.236 -1.192 2.503 1.00 0.00 H +HETATM 111 H3S MY C 1 0.214 -1.538 1.626 1.00 0.00 H +HETATM 112 C12 MY C 1 0.166 -1.983 3.705 1.00 0.00 C +HETATM 113 H2R MY C 1 1.036 -2.603 3.606 1.00 0.00 H +HETATM 114 H2S MY C 1 -0.535 -2.515 4.379 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -2.105 0.115 -7.703 1.00 0.00 C -HETATM 117 H16R PA D 1 -2.036 -0.470 -7.238 1.00 0.00 H -HETATM 118 H16S PA D 1 -1.166 -0.048 -8.483 1.00 0.00 H -HETATM 119 H16T PA D 1 -3.088 0.179 -8.101 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.420 1.276 -6.749 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.698 0.941 -5.696 1.00 0.00 H -HETATM 122 H15S PA D 1 -2.016 2.224 -6.740 1.00 0.00 H -HETATM 123 C114 PA D 1 -0.127 1.573 -7.452 1.00 0.00 C -HETATM 124 H14R PA D 1 0.461 1.726 -6.253 1.00 0.00 H -HETATM 125 H14S PA D 1 -0.058 2.702 -7.619 1.00 0.00 H -HETATM 126 C113 PA D 1 1.135 0.550 -7.429 1.00 0.00 C -HETATM 127 H13R PA D 1 1.281 0.506 -8.403 1.00 0.00 H -HETATM 128 H13S PA D 1 0.606 -0.357 -6.975 1.00 0.00 H -HETATM 129 C112 PA D 1 2.593 1.174 -7.275 1.00 0.00 C -HETATM 130 H12R PA D 1 2.655 2.008 -6.488 1.00 0.00 H -HETATM 131 H12S PA D 1 2.703 1.971 -8.294 1.00 0.00 H -HETATM 132 C111 PA D 1 3.756 0.364 -7.299 1.00 0.00 C -HETATM 133 H11R PA D 1 4.544 0.596 -7.827 1.00 0.00 H -HETATM 134 H11S PA D 1 3.516 -0.056 -8.284 1.00 0.00 H -HETATM 135 C110 PA D 1 3.885 -0.902 -6.061 1.00 0.00 C -HETATM 136 H10R PA D 1 3.354 -0.874 -5.120 1.00 0.00 H -HETATM 137 H10S PA D 1 4.944 -0.582 -5.541 1.00 0.00 H -HETATM 138 C19 PA D 1 3.856 -2.249 -6.652 1.00 0.00 C -HETATM 139 H9R PA D 1 4.626 -2.627 -7.342 1.00 0.00 H -HETATM 140 H9S PA D 1 2.988 -1.940 -7.128 1.00 0.00 H -HETATM 141 C18 PA D 1 3.447 -3.213 -5.552 1.00 0.00 C -HETATM 142 H8R PA D 1 3.809 -3.270 -4.511 1.00 0.00 H -HETATM 143 H8S PA D 1 3.155 -4.094 -6.149 1.00 0.00 H -HETATM 144 C17 PA D 1 1.763 -2.983 -5.115 1.00 0.00 C -HETATM 145 H7R PA D 1 1.268 -3.706 -5.778 1.00 0.00 H -HETATM 146 H7S PA D 1 1.602 -1.795 -5.557 1.00 0.00 H -HETATM 147 C16 PA D 1 1.194 -3.816 -3.843 1.00 0.00 C -HETATM 148 H6R PA D 1 1.109 -4.816 -4.180 1.00 0.00 H -HETATM 149 H6S PA D 1 0.133 -3.207 -3.848 1.00 0.00 H -HETATM 150 C15 PA D 1 1.647 -3.710 -2.543 1.00 0.00 C -HETATM 151 H5R PA D 1 0.803 -3.430 -1.960 1.00 0.00 H -HETATM 152 H5S PA D 1 2.302 -2.801 -2.608 1.00 0.00 H -HETATM 153 C14 PA D 1 2.198 -5.014 -1.996 1.00 0.00 C -HETATM 154 H4R PA D 1 3.087 -5.346 -2.626 1.00 0.00 H -HETATM 155 H4S PA D 1 1.368 -5.752 -2.096 1.00 0.00 H -HETATM 156 C13 PA D 1 2.599 -4.960 -0.651 1.00 0.00 C -HETATM 157 H3R PA D 1 3.090 -5.673 -0.091 1.00 0.00 H -HETATM 158 H3S PA D 1 1.979 -5.732 -0.128 1.00 0.00 H -HETATM 159 C12 PA D 1 3.783 -4.134 -0.225 1.00 0.00 C -HETATM 160 H2R PA D 1 4.707 -4.007 -0.674 1.00 0.00 H -HETATM 161 H2S PA D 1 3.265 -3.309 -0.777 1.00 0.00 H +HETATM 116 C116 PA D 1 -0.935 -0.753 -5.214 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.765 -0.517 -5.855 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.097 -0.964 -5.950 1.00 0.00 H +HETATM 119 H16T PA D 1 -0.615 0.137 -4.705 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.320 -1.901 -4.238 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.460 -2.880 -4.743 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.418 -2.003 -3.608 1.00 0.00 H +HETATM 123 C114 PA D 1 -2.527 -1.413 -3.359 1.00 0.00 C +HETATM 124 H14R PA D 1 -2.324 -1.806 -2.359 1.00 0.00 H +HETATM 125 H14S PA D 1 -2.606 -0.331 -3.380 1.00 0.00 H +HETATM 126 C113 PA D 1 -3.848 -1.962 -3.890 1.00 0.00 C +HETATM 127 H13R PA D 1 -3.870 -2.983 -3.483 1.00 0.00 H +HETATM 128 H13S PA D 1 -3.901 -2.154 -4.989 1.00 0.00 H +HETATM 129 C112 PA D 1 -5.150 -1.331 -3.348 1.00 0.00 C +HETATM 130 H12R PA D 1 -6.032 -1.773 -3.799 1.00 0.00 H +HETATM 131 H12S PA D 1 -5.172 -1.563 -2.268 1.00 0.00 H +HETATM 132 C111 PA D 1 -5.307 0.265 -3.641 1.00 0.00 C +HETATM 133 H11R PA D 1 -4.475 0.825 -3.347 1.00 0.00 H +HETATM 134 H11S PA D 1 -6.073 0.612 -3.032 1.00 0.00 H +HETATM 135 C110 PA D 1 -5.532 0.586 -5.101 1.00 0.00 C +HETATM 136 H10R PA D 1 -4.964 -0.045 -5.741 1.00 0.00 H +HETATM 137 H10S PA D 1 -6.605 0.332 -5.201 1.00 0.00 H +HETATM 138 C19 PA D 1 -5.298 2.104 -5.445 1.00 0.00 C +HETATM 139 H9R PA D 1 -5.505 2.786 -4.610 1.00 0.00 H +HETATM 140 H9S PA D 1 -6.015 2.368 -6.196 1.00 0.00 H +HETATM 141 C18 PA D 1 -3.873 2.467 -5.890 1.00 0.00 C +HETATM 142 H8R PA D 1 -3.957 3.470 -6.225 1.00 0.00 H +HETATM 143 H8S PA D 1 -3.545 1.847 -6.685 1.00 0.00 H +HETATM 144 C17 PA D 1 -2.902 2.409 -4.693 1.00 0.00 C +HETATM 145 H7R PA D 1 -2.684 1.335 -4.531 1.00 0.00 H +HETATM 146 H7S PA D 1 -3.397 2.747 -3.714 1.00 0.00 H +HETATM 147 C16 PA D 1 -1.563 3.184 -4.830 1.00 0.00 C +HETATM 148 H6R PA D 1 -0.948 2.957 -3.941 1.00 0.00 H +HETATM 149 H6S PA D 1 -1.713 4.292 -4.648 1.00 0.00 H +HETATM 150 C15 PA D 1 -0.712 2.828 -6.087 1.00 0.00 C +HETATM 151 H5R PA D 1 -1.022 3.346 -6.976 1.00 0.00 H +HETATM 152 H5S PA D 1 -0.704 1.755 -6.336 1.00 0.00 H +HETATM 153 C14 PA D 1 0.761 3.219 -5.937 1.00 0.00 C +HETATM 154 H4R PA D 1 0.805 4.174 -5.485 1.00 0.00 H +HETATM 155 H4S PA D 1 1.194 3.322 -6.913 1.00 0.00 H +HETATM 156 C13 PA D 1 1.591 2.272 -5.136 1.00 0.00 C +HETATM 157 H3R PA D 1 1.174 2.019 -4.171 1.00 0.00 H +HETATM 158 H3S PA D 1 1.521 1.296 -5.629 1.00 0.00 H +HETATM 159 C12 PA D 1 3.040 2.711 -5.028 1.00 0.00 C +HETATM 160 H2R PA D 1 3.165 3.719 -4.590 1.00 0.00 H +HETATM 161 H2S PA D 1 3.438 2.760 -6.025 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.712 -3.419 1.303 1.00 0.00 C -HETATM 164 O12 PE E 1 4.682 -2.798 1.746 1.00 0.00 O -HETATM 165 O11 PE E 1 2.647 -3.713 2.205 1.00 0.00 O -HETATM 166 C1 PE E 1 2.431 -3.162 3.576 1.00 0.00 C -HETATM 167 HR PE E 1 2.696 -4.137 4.156 1.00 0.00 H -HETATM 168 HS PE E 1 2.804 -2.152 3.836 1.00 0.00 H -HETATM 169 C2 PE E 1 1.096 -2.834 3.420 1.00 0.00 C -HETATM 170 HX PE E 1 0.544 -2.533 4.164 1.00 0.00 H -HETATM 171 C3 PE E 1 0.080 -3.877 3.115 1.00 0.00 C -HETATM 172 HA PE E 1 0.394 -4.682 2.349 1.00 0.00 H -HETATM 173 HB PE E 1 -0.909 -3.595 3.136 1.00 0.00 H -HETATM 174 O31 PE E 1 0.073 -4.722 4.295 1.00 0.00 O -HETATM 175 P31 PE E 1 -0.529 -4.252 5.625 1.00 0.00 P -HETATM 176 O32 PE E 1 -1.235 -5.740 6.240 1.00 0.00 O -HETATM 177 C31 PE E 1 -2.435 -6.062 5.675 1.00 0.00 C -HETATM 178 H1A PE E 1 -2.581 -7.180 5.834 1.00 0.00 H -HETATM 179 H1B PE E 1 -2.178 -5.894 4.552 1.00 0.00 H -HETATM 180 C32 PE E 1 -3.773 -5.485 6.449 1.00 0.00 C -HETATM 181 H2A PE E 1 -4.521 -5.310 5.882 1.00 0.00 H -HETATM 182 H2B PE E 1 -3.781 -6.034 7.346 1.00 0.00 H -HETATM 183 N31 PE E 1 -3.510 -4.235 7.207 1.00 0.00 N -HETATM 184 HN1A PE E 1 -2.798 -4.400 7.788 1.00 0.00 H -HETATM 185 HN1B PE E 1 -2.770 -3.531 6.673 1.00 0.00 H -HETATM 186 HN1C PE E 1 -4.148 -3.458 7.427 1.00 0.00 H -HETATM 187 O33 PE E 1 -1.756 -3.359 5.387 1.00 0.00 O -HETATM 188 O34 PE E 1 0.521 -3.933 6.695 1.00 0.00 O -HETATM 189 O21 PE E 1 0.959 -1.819 2.275 1.00 0.00 O -HETATM 190 C21 PE E 1 1.449 -0.568 2.388 1.00 0.00 C -HETATM 191 O22 PE E 1 1.831 0.051 3.407 1.00 0.00 O +HETATM 163 C11 PE E 1 3.855 1.764 -4.149 1.00 0.00 C +HETATM 164 O12 PE E 1 4.277 2.210 -3.115 1.00 0.00 O +HETATM 165 O11 PE E 1 4.014 0.575 -4.772 1.00 0.00 O +HETATM 166 C1 PE E 1 4.631 -0.553 -4.045 1.00 0.00 C +HETATM 167 HR PE E 1 5.588 -0.565 -4.378 1.00 0.00 H +HETATM 168 HS PE E 1 4.596 -0.400 -2.943 1.00 0.00 H +HETATM 169 C2 PE E 1 3.928 -1.960 -4.396 1.00 0.00 C +HETATM 170 HX PE E 1 4.243 -2.313 -5.414 1.00 0.00 H +HETATM 171 C3 PE E 1 2.411 -1.893 -4.250 1.00 0.00 C +HETATM 172 HA PE E 1 2.054 -2.642 -4.926 1.00 0.00 H +HETATM 173 HB PE E 1 2.029 -0.936 -4.627 1.00 0.00 H +HETATM 174 O31 PE E 1 1.985 -2.089 -2.915 1.00 0.00 O +HETATM 175 P31 PE E 1 1.817 -0.976 -1.770 1.00 0.00 P +HETATM 176 O32 PE E 1 3.244 -0.993 -0.981 1.00 0.00 O +HETATM 177 C31 PE E 1 3.792 0.136 -0.479 1.00 0.00 C +HETATM 178 H1A PE E 1 4.106 0.843 -1.240 1.00 0.00 H +HETATM 179 H1B PE E 1 4.578 -0.115 0.202 1.00 0.00 H +HETATM 180 C32 PE E 1 2.826 1.037 0.261 1.00 0.00 C +HETATM 181 H2A PE E 1 3.425 1.792 0.842 1.00 0.00 H +HETATM 182 H2B PE E 1 2.220 1.610 -0.457 1.00 0.00 H +HETATM 183 N31 PE E 1 1.799 0.337 1.103 1.00 0.00 N +HETATM 184 HN1A PE E 1 2.219 -0.028 1.997 1.00 0.00 H +HETATM 185 HN1B PE E 1 0.942 0.933 1.248 1.00 0.00 H +HETATM 186 HN1C PE E 1 1.422 -0.499 0.576 1.00 0.00 H +HETATM 187 O33 PE E 1 0.903 -1.491 -0.731 1.00 0.00 O +HETATM 188 O34 PE E 1 1.602 0.340 -2.349 1.00 0.00 O +HETATM 189 O21 PE E 1 4.344 -2.977 -3.432 1.00 0.00 O +HETATM 190 C21 PE E 1 4.035 -4.294 -3.737 1.00 0.00 C +HETATM 191 O22 PE E 1 3.874 -4.741 -4.854 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 5.813 0.727 -2.526 1.00 0.00 C -HETATM 194 H18R ST F 1 5.816 -0.435 -3.216 1.00 0.00 H -HETATM 195 H18S ST F 1 6.681 1.397 -2.663 1.00 0.00 H -HETATM 196 H18T ST F 1 5.054 1.570 -2.796 1.00 0.00 H -HETATM 197 C117 ST F 1 5.488 0.108 -1.014 1.00 0.00 C -HETATM 198 H17R ST F 1 6.501 -0.402 -0.624 1.00 0.00 H -HETATM 199 H17S ST F 1 4.808 -0.659 -1.149 1.00 0.00 H -HETATM 200 C116 ST F 1 5.122 1.038 0.104 1.00 0.00 C -HETATM 201 H16R ST F 1 4.482 0.253 0.654 1.00 0.00 H -HETATM 202 H16S ST F 1 4.519 1.782 -0.266 1.00 0.00 H -HETATM 203 C115 ST F 1 6.074 1.958 0.782 1.00 0.00 C -HETATM 204 H15R ST F 1 6.571 1.005 1.051 1.00 0.00 H -HETATM 205 H15S ST F 1 5.564 2.470 1.531 1.00 0.00 H -HETATM 206 C114 ST F 1 7.102 2.842 0.092 1.00 0.00 C -HETATM 207 H14R ST F 1 7.311 2.394 -0.815 1.00 0.00 H -HETATM 208 H14S ST F 1 7.973 3.047 0.851 1.00 0.00 H -HETATM 209 C113 ST F 1 6.796 4.428 -0.492 1.00 0.00 C -HETATM 210 H13R ST F 1 7.367 5.068 -0.006 1.00 0.00 H -HETATM 211 H13S ST F 1 7.451 4.562 -1.425 1.00 0.00 H -HETATM 212 C112 ST F 1 5.412 5.025 -0.861 1.00 0.00 C -HETATM 213 H12R ST F 1 4.993 5.879 -0.125 1.00 0.00 H -HETATM 214 H12S ST F 1 4.836 4.113 -0.628 1.00 0.00 H -HETATM 215 C111 ST F 1 4.832 5.698 -2.207 1.00 0.00 C -HETATM 216 H11R ST F 1 4.755 5.228 -3.309 1.00 0.00 H -HETATM 217 H11S ST F 1 5.294 6.339 -2.409 1.00 0.00 H -HETATM 218 C110 ST F 1 3.306 5.711 -1.813 1.00 0.00 C -HETATM 219 H10R ST F 1 2.641 6.578 -2.397 1.00 0.00 H -HETATM 220 H10S ST F 1 3.344 5.997 -0.764 1.00 0.00 H -HETATM 221 C19 ST F 1 2.562 4.511 -2.353 1.00 0.00 C -HETATM 222 H9R ST F 1 2.690 3.705 -1.655 1.00 0.00 H -HETATM 223 H9S ST F 1 3.158 4.082 -2.951 1.00 0.00 H -HETATM 224 C18 ST F 1 0.996 4.774 -2.758 1.00 0.00 C -HETATM 225 H8R ST F 1 0.849 5.728 -3.312 1.00 0.00 H -HETATM 226 H8S ST F 1 0.418 4.654 -1.949 1.00 0.00 H -HETATM 227 C17 ST F 1 0.737 3.518 -3.681 1.00 0.00 C -HETATM 228 H7R ST F 1 1.283 3.387 -4.804 1.00 0.00 H -HETATM 229 H7S ST F 1 -0.078 4.235 -3.824 1.00 0.00 H -HETATM 230 C16 ST F 1 0.605 2.106 -2.871 1.00 0.00 C -HETATM 231 H6R ST F 1 1.288 1.672 -3.570 1.00 0.00 H -HETATM 232 H6S ST F 1 -0.118 1.344 -3.399 1.00 0.00 H -HETATM 233 C15 ST F 1 0.585 1.832 -1.478 1.00 0.00 C -HETATM 234 H5R ST F 1 -0.287 2.081 -1.013 1.00 0.00 H -HETATM 235 H5S ST F 1 1.119 2.236 -0.666 1.00 0.00 H -HETATM 236 C14 ST F 1 0.814 0.275 -1.429 1.00 0.00 C -HETATM 237 H4R ST F 1 1.642 0.114 -1.813 1.00 0.00 H -HETATM 238 H4S ST F 1 -0.107 -0.172 -2.082 1.00 0.00 H -HETATM 239 C13 ST F 1 0.598 -0.441 -0.064 1.00 0.00 C -HETATM 240 H3R ST F 1 0.228 -1.529 -0.051 1.00 0.00 H -HETATM 241 H3S ST F 1 -0.168 0.159 0.455 1.00 0.00 H -HETATM 242 C12 ST F 1 1.779 -0.013 0.973 1.00 0.00 C -HETATM 243 H2R ST F 1 1.987 0.939 1.053 1.00 0.00 H -HETATM 244 H2S ST F 1 2.626 0.007 0.385 1.00 0.00 H +HETATM 193 C118 ST F 1 3.298 -1.599 6.724 1.00 0.00 C +HETATM 194 H18R ST F 1 4.304 -1.604 6.244 1.00 0.00 H +HETATM 195 H18S ST F 1 2.652 -2.154 6.048 1.00 0.00 H +HETATM 196 H18T ST F 1 3.338 -2.080 7.722 1.00 0.00 H +HETATM 197 C117 ST F 1 2.674 -0.263 6.725 1.00 0.00 C +HETATM 198 H17R ST F 1 1.592 -0.389 7.013 1.00 0.00 H +HETATM 199 H17S ST F 1 2.658 0.061 5.651 1.00 0.00 H +HETATM 200 C116 ST F 1 3.294 0.841 7.569 1.00 0.00 C +HETATM 201 H16R ST F 1 4.378 0.987 7.534 1.00 0.00 H +HETATM 202 H16S ST F 1 2.939 0.563 8.537 1.00 0.00 H +HETATM 203 C115 ST F 1 2.695 2.191 7.185 1.00 0.00 C +HETATM 204 H15R ST F 1 3.075 2.936 7.894 1.00 0.00 H +HETATM 205 H15S ST F 1 1.652 2.086 7.382 1.00 0.00 H +HETATM 206 C114 ST F 1 3.036 2.634 5.737 1.00 0.00 C +HETATM 207 H14R ST F 1 2.395 3.489 5.500 1.00 0.00 H +HETATM 208 H14S ST F 1 2.812 1.927 5.022 1.00 0.00 H +HETATM 209 C113 ST F 1 4.529 3.017 5.545 1.00 0.00 C +HETATM 210 H13R ST F 1 5.195 2.358 6.020 1.00 0.00 H +HETATM 211 H13S ST F 1 4.683 3.988 6.058 1.00 0.00 H +HETATM 212 C112 ST F 1 4.817 3.200 4.061 1.00 0.00 C +HETATM 213 H12R ST F 1 5.486 4.058 3.988 1.00 0.00 H +HETATM 214 H12S ST F 1 3.857 3.491 3.555 1.00 0.00 H +HETATM 215 C111 ST F 1 5.571 2.012 3.409 1.00 0.00 C +HETATM 216 H11R ST F 1 6.540 1.870 3.909 1.00 0.00 H +HETATM 217 H11S ST F 1 5.811 2.301 2.360 1.00 0.00 H +HETATM 218 C110 ST F 1 4.771 0.714 3.390 1.00 0.00 C +HETATM 219 H10R ST F 1 4.515 0.415 4.382 1.00 0.00 H +HETATM 220 H10S ST F 1 3.873 0.918 2.870 1.00 0.00 H +HETATM 221 C19 ST F 1 5.588 -0.457 2.796 1.00 0.00 C +HETATM 222 H9R ST F 1 6.504 -0.647 3.430 1.00 0.00 H +HETATM 223 H9S ST F 1 5.911 -0.261 1.800 1.00 0.00 H +HETATM 224 C18 ST F 1 4.697 -1.697 2.700 1.00 0.00 C +HETATM 225 H8R ST F 1 4.200 -1.891 3.699 1.00 0.00 H +HETATM 226 H8S ST F 1 3.841 -1.250 2.105 1.00 0.00 H +HETATM 227 C17 ST F 1 5.294 -3.013 2.138 1.00 0.00 C +HETATM 228 H7R ST F 1 5.830 -3.522 2.894 1.00 0.00 H +HETATM 229 H7S ST F 1 4.456 -3.668 2.012 1.00 0.00 H +HETATM 230 C16 ST F 1 6.074 -2.803 0.765 1.00 0.00 C +HETATM 231 H6R ST F 1 6.943 -2.203 0.993 1.00 0.00 H +HETATM 232 H6S ST F 1 5.474 -2.254 -0.007 1.00 0.00 H +HETATM 233 C15 ST F 1 6.668 -4.117 0.142 1.00 0.00 C +HETATM 234 H5R ST F 1 7.758 -4.009 -0.055 1.00 0.00 H +HETATM 235 H5S ST F 1 6.524 -4.948 0.871 1.00 0.00 H +HETATM 236 C14 ST F 1 6.021 -4.388 -1.267 1.00 0.00 C +HETATM 237 H4R ST F 1 6.470 -5.197 -1.794 1.00 0.00 H +HETATM 238 H4S ST F 1 6.130 -3.619 -1.943 1.00 0.00 H +HETATM 239 C13 ST F 1 4.506 -4.650 -1.199 1.00 0.00 C +HETATM 240 H3R ST F 1 3.985 -3.846 -0.731 1.00 0.00 H +HETATM 241 H3S ST F 1 4.292 -5.513 -0.584 1.00 0.00 H +HETATM 242 C12 ST F 1 3.818 -5.106 -2.489 1.00 0.00 C +HETATM 243 H2R ST F 1 4.171 -6.136 -2.655 1.00 0.00 H +HETATM 244 H2S ST F 1 2.736 -5.238 -2.354 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 2 -HETATM 1 H12T LAL A 1 -2.550 4.415 -4.171 1.00 0.00 H -HETATM 2 C112 LAL A 1 -3.103 4.653 -3.394 1.00 0.00 C -HETATM 3 H12R LAL A 1 -3.447 5.652 -3.451 1.00 0.00 H -HETATM 4 H12S LAL A 1 -2.657 4.420 -2.389 1.00 0.00 H -HETATM 5 C111 LAL A 1 -4.553 3.998 -3.381 1.00 0.00 C -HETATM 6 H11R LAL A 1 -5.269 4.580 -4.061 1.00 0.00 H -HETATM 7 H11S LAL A 1 -4.940 4.356 -2.524 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.633 2.476 -3.754 1.00 0.00 C -HETATM 9 H10R LAL A 1 -4.108 2.309 -4.587 1.00 0.00 H -HETATM 10 H10S LAL A 1 -5.620 2.083 -4.129 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.101 1.514 -2.687 1.00 0.00 C -HETATM 12 H9R LAL A 1 -4.744 1.809 -1.833 1.00 0.00 H -HETATM 13 H9S LAL A 1 -3.091 1.911 -2.305 1.00 0.00 H -HETATM 14 C18 LAL A 1 -4.305 0.047 -2.736 1.00 0.00 C -HETATM 15 H8R LAL A 1 -4.422 -0.406 -1.689 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.251 -0.398 -3.297 1.00 0.00 H -HETATM 17 C17 LAL A 1 -3.138 -0.580 -3.479 1.00 0.00 C -HETATM 18 H7R LAL A 1 -2.119 -0.249 -3.214 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.236 -0.220 -4.594 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.305 -2.236 -3.530 1.00 0.00 C -HETATM 21 H6R LAL A 1 -4.086 -2.595 -4.099 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.494 -2.292 -4.262 1.00 0.00 H -HETATM 23 C15 LAL A 1 -3.046 -2.972 -2.304 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.945 -2.727 -1.686 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.089 -2.595 -1.736 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.792 -4.475 -2.668 1.00 0.00 C -HETATM 27 H4R LAL A 1 -3.401 -4.610 -3.517 1.00 0.00 H -HETATM 28 H4S LAL A 1 -1.718 -4.655 -3.016 1.00 0.00 H -HETATM 29 C13 LAL A 1 -3.439 -5.589 -1.765 1.00 0.00 C -HETATM 30 H3R LAL A 1 -4.543 -5.582 -1.977 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.117 -6.656 -1.923 1.00 0.00 H -HETATM 32 C12 LAL A 1 -3.031 -5.618 -0.313 1.00 0.00 C -HETATM 33 H2R LAL A 1 -2.692 -6.491 0.092 1.00 0.00 H -HETATM 34 H2S LAL A 1 -2.325 -4.884 -0.144 1.00 0.00 H +HETATM 1 H12T LAL A 1 -0.443 0.491 -0.230 1.00 0.00 H +HETATM 2 C112 LAL A 1 -1.459 0.296 -0.174 1.00 0.00 C +HETATM 3 H12R LAL A 1 -1.526 0.088 0.911 1.00 0.00 H +HETATM 4 H12S LAL A 1 -1.714 -0.597 -0.719 1.00 0.00 H +HETATM 5 C111 LAL A 1 -2.350 1.421 -0.621 1.00 0.00 C +HETATM 6 H11R LAL A 1 -2.201 1.452 -1.713 1.00 0.00 H +HETATM 7 H11S LAL A 1 -2.032 2.329 -0.148 1.00 0.00 H +HETATM 8 C110 LAL A 1 -3.811 1.117 -0.424 1.00 0.00 C +HETATM 9 H10R LAL A 1 -4.056 0.760 0.604 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.068 0.199 -1.025 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.673 2.295 -0.737 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.603 1.921 -1.191 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.277 2.926 -1.602 1.00 0.00 H +HETATM 14 C18 LAL A 1 -5.218 3.071 0.453 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.817 2.414 1.087 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.916 3.826 -0.020 1.00 0.00 H +HETATM 17 C17 LAL A 1 -4.221 3.866 1.278 1.00 0.00 C +HETATM 18 H7R LAL A 1 -4.864 4.538 1.848 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.598 4.565 0.715 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.399 3.040 2.224 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.746 3.752 2.665 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.747 2.352 1.679 1.00 0.00 H +HETATM 23 C15 LAL A 1 -4.176 2.189 3.289 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.466 1.439 3.668 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.970 1.585 2.780 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.884 3.033 4.301 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.146 3.621 4.829 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.497 3.835 3.859 1.00 0.00 H +HETATM 29 C13 LAL A 1 -5.765 2.202 5.207 1.00 0.00 C +HETATM 30 H3R LAL A 1 -6.282 2.921 5.841 1.00 0.00 H +HETATM 31 H3S LAL A 1 -6.541 1.704 4.609 1.00 0.00 H +HETATM 32 C12 LAL A 1 -5.005 1.172 5.959 1.00 0.00 C +HETATM 33 H2R LAL A 1 -5.677 0.720 6.717 1.00 0.00 H +HETATM 34 H2S LAL A 1 -4.505 0.411 5.297 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -4.092 -5.263 0.647 1.00 0.00 C -HETATM 37 O12 PC B 1 -4.544 -5.917 1.509 1.00 0.00 O -HETATM 38 O11 PC B 1 -4.700 -4.178 0.273 1.00 0.00 O -HETATM 39 C1 PC B 1 -5.714 -3.695 1.234 1.00 0.00 C -HETATM 40 HR PC B 1 -6.231 -2.826 0.733 1.00 0.00 H -HETATM 41 HS PC B 1 -6.389 -4.609 1.389 1.00 0.00 H -HETATM 42 C2 PC B 1 -5.015 -3.204 2.534 1.00 0.00 C -HETATM 43 HX PC B 1 -4.749 -4.199 2.968 1.00 0.00 H -HETATM 44 C3 PC B 1 -5.704 -2.373 3.606 1.00 0.00 C -HETATM 45 HA PC B 1 -6.609 -2.761 3.944 1.00 0.00 H -HETATM 46 HB PC B 1 -5.889 -1.484 3.063 1.00 0.00 H -HETATM 47 O31 PC B 1 -4.920 -2.151 4.792 1.00 0.00 O -HETATM 48 P31 PC B 1 -5.554 -1.274 5.960 1.00 0.00 P -HETATM 49 O32 PC B 1 -4.646 0.009 5.878 1.00 0.00 O -HETATM 50 C31 PC B 1 -3.786 0.263 7.043 1.00 0.00 C -HETATM 51 H1A PC B 1 -3.674 1.422 7.095 1.00 0.00 H -HETATM 52 H1B PC B 1 -4.262 0.130 7.897 1.00 0.00 H -HETATM 53 C32 PC B 1 -2.393 -0.502 6.960 1.00 0.00 C -HETATM 54 H2A PC B 1 -2.452 -1.531 6.585 1.00 0.00 H -HETATM 55 H2B PC B 1 -1.808 -0.588 7.935 1.00 0.00 H -HETATM 56 N31 PC B 1 -1.485 0.120 5.943 1.00 0.00 N -HETATM 57 C33 PC B 1 -0.134 -0.346 6.150 1.00 0.00 C -HETATM 58 H3A PC B 1 0.378 -0.324 5.186 1.00 0.00 H -HETATM 59 H3B PC B 1 0.361 -0.004 7.032 1.00 0.00 H -HETATM 60 H3C PC B 1 -0.355 -1.377 6.397 1.00 0.00 H -HETATM 61 C34 PC B 1 -1.793 -0.257 4.563 1.00 0.00 C -HETATM 62 H4A PC B 1 -1.055 0.286 4.033 1.00 0.00 H -HETATM 63 H4B PC B 1 -2.784 0.310 4.513 1.00 0.00 H -HETATM 64 H4C PC B 1 -2.035 -1.365 4.403 1.00 0.00 H -HETATM 65 C35 PC B 1 -1.463 1.572 6.083 1.00 0.00 C -HETATM 66 H5A PC B 1 -1.037 1.925 7.003 1.00 0.00 H -HETATM 67 H5B PC B 1 -2.409 1.974 5.896 1.00 0.00 H -HETATM 68 H5C PC B 1 -0.626 1.862 5.480 1.00 0.00 H -HETATM 69 O33 PC B 1 -6.960 -0.794 5.755 1.00 0.00 O -HETATM 70 O34 PC B 1 -5.189 -1.947 7.217 1.00 0.00 O -HETATM 71 O21 PC B 1 -3.665 -2.686 2.162 1.00 0.00 O -HETATM 72 C21 PC B 1 -3.303 -1.473 1.640 1.00 0.00 C -HETATM 73 O22 PC B 1 -2.163 -1.393 1.097 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.764 1.714 6.642 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.863 2.498 7.589 1.00 0.00 O +HETATM 38 O11 PC B 1 -2.661 1.272 6.025 1.00 0.00 O +HETATM 39 C1 PC B 1 -1.400 1.652 6.550 1.00 0.00 C +HETATM 40 HR PC B 1 -1.445 2.704 6.764 1.00 0.00 H +HETATM 41 HS PC B 1 -1.097 1.045 7.486 1.00 0.00 H +HETATM 42 C2 PC B 1 -0.419 1.454 5.376 1.00 0.00 C +HETATM 43 HX PC B 1 0.542 1.697 5.749 1.00 0.00 H +HETATM 44 C3 PC B 1 -0.737 2.420 4.238 1.00 0.00 C +HETATM 45 HA PC B 1 -1.383 3.230 4.540 1.00 0.00 H +HETATM 46 HB PC B 1 -1.093 1.816 3.394 1.00 0.00 H +HETATM 47 O31 PC B 1 0.507 2.981 3.856 1.00 0.00 O +HETATM 48 P31 PC B 1 0.734 3.400 2.294 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.029 4.757 2.049 1.00 0.00 O +HETATM 50 C31 PC B 1 0.295 5.494 0.939 1.00 0.00 C +HETATM 51 H1A PC B 1 1.339 5.783 0.935 1.00 0.00 H +HETATM 52 H1B PC B 1 -0.071 6.472 1.043 1.00 0.00 H +HETATM 53 C32 PC B 1 -0.172 4.828 -0.366 1.00 0.00 C +HETATM 54 H2A PC B 1 -0.767 5.599 -0.941 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.798 3.971 -0.035 1.00 0.00 H +HETATM 56 N31 PC B 1 0.903 4.389 -1.317 1.00 0.00 N +HETATM 57 C33 PC B 1 0.561 2.956 -1.590 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.496 2.906 -1.962 1.00 0.00 H +HETATM 59 H3B PC B 1 0.616 2.501 -0.601 1.00 0.00 H +HETATM 60 H3C PC B 1 1.391 2.469 -2.164 1.00 0.00 H +HETATM 61 C34 PC B 1 0.820 5.042 -2.637 1.00 0.00 C +HETATM 62 H4A PC B 1 1.102 6.021 -2.505 1.00 0.00 H +HETATM 63 H4B PC B 1 -0.194 4.924 -3.029 1.00 0.00 H +HETATM 64 H4C PC B 1 1.559 4.533 -3.380 1.00 0.00 H +HETATM 65 C35 PC B 1 2.307 4.344 -0.826 1.00 0.00 C +HETATM 66 H5A PC B 1 2.557 5.341 -0.689 1.00 0.00 H +HETATM 67 H5B PC B 1 2.985 3.774 -1.435 1.00 0.00 H +HETATM 68 H5C PC B 1 2.247 3.908 0.176 1.00 0.00 H +HETATM 69 O33 PC B 1 0.025 2.428 1.412 1.00 0.00 O +HETATM 70 O34 PC B 1 2.136 3.620 2.054 1.00 0.00 O +HETATM 71 O21 PC B 1 -0.443 0.057 5.034 1.00 0.00 O +HETATM 72 C21 PC B 1 0.375 -0.418 4.069 1.00 0.00 C +HETATM 73 O22 PC B 1 1.242 0.244 3.546 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 2.223 1.555 6.916 1.00 0.00 H -HETATM 76 C114 MY C 1 2.498 2.051 5.964 1.00 0.00 C -HETATM 77 H14R MY C 1 1.539 2.215 5.428 1.00 0.00 H -HETATM 78 H14S MY C 1 3.287 1.582 5.589 1.00 0.00 H -HETATM 79 C113 MY C 1 3.052 3.448 6.105 1.00 0.00 C -HETATM 80 H13R MY C 1 4.061 3.449 6.569 1.00 0.00 H -HETATM 81 H13S MY C 1 2.468 4.112 6.725 1.00 0.00 H -HETATM 82 C112 MY C 1 3.339 4.281 4.742 1.00 0.00 C -HETATM 83 H12R MY C 1 3.794 3.441 4.181 1.00 0.00 H -HETATM 84 H12S MY C 1 4.194 4.974 5.009 1.00 0.00 H -HETATM 85 C111 MY C 1 2.003 4.774 4.061 1.00 0.00 C -HETATM 86 H11R MY C 1 1.647 5.632 4.735 1.00 0.00 H -HETATM 87 H11S MY C 1 1.271 3.906 4.065 1.00 0.00 H -HETATM 88 C110 MY C 1 2.150 4.910 2.567 1.00 0.00 C -HETATM 89 H10R MY C 1 2.302 3.889 2.108 1.00 0.00 H -HETATM 90 H10S MY C 1 3.168 5.221 2.606 1.00 0.00 H -HETATM 91 C19 MY C 1 0.912 5.700 1.857 1.00 0.00 C -HETATM 92 H9R MY C 1 1.063 6.151 0.820 1.00 0.00 H -HETATM 93 H9S MY C 1 0.396 6.506 2.517 1.00 0.00 H -HETATM 94 C18 MY C 1 -0.376 4.989 1.253 1.00 0.00 C -HETATM 95 H8R MY C 1 -0.065 4.054 0.954 1.00 0.00 H -HETATM 96 H8S MY C 1 -0.838 5.726 0.614 1.00 0.00 H -HETATM 97 C17 MY C 1 -1.419 4.740 2.422 1.00 0.00 C -HETATM 98 H7R MY C 1 -1.079 5.283 3.182 1.00 0.00 H -HETATM 99 H7S MY C 1 -2.321 5.252 2.257 1.00 0.00 H -HETATM 100 C16 MY C 1 -1.553 3.405 3.095 1.00 0.00 C -HETATM 101 H6R MY C 1 -1.333 3.304 4.153 1.00 0.00 H -HETATM 102 H6S MY C 1 -0.572 2.802 2.723 1.00 0.00 H -HETATM 103 C15 MY C 1 -2.852 2.665 2.692 1.00 0.00 C -HETATM 104 H5R MY C 1 -3.600 3.367 2.475 1.00 0.00 H -HETATM 105 H5S MY C 1 -3.174 2.057 3.563 1.00 0.00 H -HETATM 106 C14 MY C 1 -2.672 1.712 1.386 1.00 0.00 C -HETATM 107 H4R MY C 1 -2.246 2.327 0.582 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.802 1.051 1.436 1.00 0.00 H -HETATM 109 C13 MY C 1 -3.982 0.962 0.905 1.00 0.00 C -HETATM 110 H3R MY C 1 -3.725 0.805 -0.138 1.00 0.00 H -HETATM 111 H3S MY C 1 -4.739 1.659 1.044 1.00 0.00 H -HETATM 112 C12 MY C 1 -4.246 -0.299 1.769 1.00 0.00 C -HETATM 113 H2R MY C 1 -4.701 0.045 2.733 1.00 0.00 H -HETATM 114 H2S MY C 1 -5.289 -0.619 1.514 1.00 0.00 H +HETATM 75 H14T MY C 1 1.053 -4.639 -3.731 1.00 0.00 H +HETATM 76 C114 MY C 1 0.508 -5.444 -4.125 1.00 0.00 C +HETATM 77 H14R MY C 1 1.242 -6.163 -4.418 1.00 0.00 H +HETATM 78 H14S MY C 1 0.079 -4.991 -5.107 1.00 0.00 H +HETATM 79 C113 MY C 1 -0.517 -6.082 -3.173 1.00 0.00 C +HETATM 80 H13R MY C 1 -0.006 -6.330 -2.227 1.00 0.00 H +HETATM 81 H13S MY C 1 -0.919 -7.055 -3.648 1.00 0.00 H +HETATM 82 C112 MY C 1 -1.738 -5.207 -2.818 1.00 0.00 C +HETATM 83 H12R MY C 1 -2.341 -5.017 -3.720 1.00 0.00 H +HETATM 84 H12S MY C 1 -1.308 -4.282 -2.416 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.670 -5.976 -1.789 1.00 0.00 C +HETATM 86 H11R MY C 1 -2.106 -6.229 -0.881 1.00 0.00 H +HETATM 87 H11S MY C 1 -3.059 -6.838 -2.314 1.00 0.00 H +HETATM 88 C110 MY C 1 -3.943 -5.124 -1.405 1.00 0.00 C +HETATM 89 H10R MY C 1 -4.697 -5.312 -2.181 1.00 0.00 H +HETATM 90 H10S MY C 1 -3.663 -4.036 -1.383 1.00 0.00 H +HETATM 91 C19 MY C 1 -4.422 -5.410 0.012 1.00 0.00 C +HETATM 92 H9R MY C 1 -3.598 -5.670 0.674 1.00 0.00 H +HETATM 93 H9S MY C 1 -5.078 -6.278 -0.179 1.00 0.00 H +HETATM 94 C18 MY C 1 -5.150 -4.213 0.597 1.00 0.00 C +HETATM 95 H8R MY C 1 -5.987 -4.552 1.194 1.00 0.00 H +HETATM 96 H8S MY C 1 -5.666 -3.561 -0.136 1.00 0.00 H +HETATM 97 C17 MY C 1 -4.208 -3.392 1.424 1.00 0.00 C +HETATM 98 H7R MY C 1 -3.704 -3.928 2.247 1.00 0.00 H +HETATM 99 H7S MY C 1 -4.934 -2.694 1.956 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.199 -2.502 0.722 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.201 -1.507 1.231 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.676 -2.121 -0.195 1.00 0.00 H +HETATM 103 C15 MY C 1 -1.779 -3.088 0.607 1.00 0.00 C +HETATM 104 H5R MY C 1 -1.132 -2.546 -0.083 1.00 0.00 H +HETATM 105 H5S MY C 1 -1.868 -4.147 0.286 1.00 0.00 H +HETATM 106 C14 MY C 1 -1.089 -3.215 1.943 1.00 0.00 C +HETATM 107 H4R MY C 1 -0.155 -3.784 1.697 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.665 -3.833 2.643 1.00 0.00 H +HETATM 109 C13 MY C 1 -0.799 -1.936 2.594 1.00 0.00 C +HETATM 110 H3R MY C 1 -1.731 -1.363 2.796 1.00 0.00 H +HETATM 111 H3S MY C 1 -0.409 -1.269 1.760 1.00 0.00 H +HETATM 112 C12 MY C 1 0.149 -1.883 3.746 1.00 0.00 C +HETATM 113 H2R MY C 1 1.041 -2.524 3.665 1.00 0.00 H +HETATM 114 H2S MY C 1 -0.421 -2.272 4.628 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.730 0.071 -7.076 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.092 -0.809 -7.527 1.00 0.00 H -HETATM 118 H16S PA D 1 -2.064 0.401 -7.993 1.00 0.00 H -HETATM 119 H16T PA D 1 -2.698 -0.122 -6.577 1.00 0.00 H -HETATM 120 C115 PA D 1 -0.981 0.934 -6.067 1.00 0.00 C -HETATM 121 H15R PA D 1 -0.047 0.380 -5.661 1.00 0.00 H -HETATM 122 H15S PA D 1 -1.651 1.414 -5.417 1.00 0.00 H -HETATM 123 C114 PA D 1 -0.052 1.733 -6.837 1.00 0.00 C -HETATM 124 H14R PA D 1 0.730 2.278 -6.267 1.00 0.00 H -HETATM 125 H14S PA D 1 -0.609 2.677 -7.020 1.00 0.00 H -HETATM 126 C113 PA D 1 0.872 1.136 -7.929 1.00 0.00 C -HETATM 127 H13R PA D 1 0.443 1.604 -8.844 1.00 0.00 H -HETATM 128 H13S PA D 1 0.889 0.091 -8.254 1.00 0.00 H -HETATM 129 C112 PA D 1 2.413 1.569 -7.841 1.00 0.00 C -HETATM 130 H12R PA D 1 2.453 2.527 -7.136 1.00 0.00 H -HETATM 131 H12S PA D 1 2.332 2.030 -8.911 1.00 0.00 H -HETATM 132 C111 PA D 1 3.535 0.607 -7.514 1.00 0.00 C -HETATM 133 H11R PA D 1 4.386 1.394 -7.532 1.00 0.00 H -HETATM 134 H11S PA D 1 3.626 0.035 -8.457 1.00 0.00 H -HETATM 135 C110 PA D 1 3.343 -0.027 -6.105 1.00 0.00 C -HETATM 136 H10R PA D 1 2.296 0.204 -5.752 1.00 0.00 H -HETATM 137 H10S PA D 1 4.075 0.613 -5.438 1.00 0.00 H -HETATM 138 C19 PA D 1 3.688 -1.464 -6.007 1.00 0.00 C -HETATM 139 H9R PA D 1 4.746 -1.450 -5.927 1.00 0.00 H -HETATM 140 H9S PA D 1 3.614 -2.058 -6.897 1.00 0.00 H -HETATM 141 C18 PA D 1 3.233 -2.333 -4.847 1.00 0.00 C -HETATM 142 H8R PA D 1 3.738 -1.762 -3.951 1.00 0.00 H -HETATM 143 H8S PA D 1 3.875 -3.255 -4.885 1.00 0.00 H -HETATM 144 C17 PA D 1 1.614 -2.315 -4.854 1.00 0.00 C -HETATM 145 H7R PA D 1 1.331 -2.462 -5.814 1.00 0.00 H -HETATM 146 H7S PA D 1 1.351 -1.334 -4.454 1.00 0.00 H -HETATM 147 C16 PA D 1 0.993 -3.660 -4.175 1.00 0.00 C -HETATM 148 H6R PA D 1 1.270 -4.547 -4.746 1.00 0.00 H -HETATM 149 H6S PA D 1 -0.010 -3.344 -4.162 1.00 0.00 H -HETATM 150 C15 PA D 1 1.208 -3.970 -2.707 1.00 0.00 C -HETATM 151 H5R PA D 1 0.422 -4.475 -2.129 1.00 0.00 H -HETATM 152 H5S PA D 1 1.273 -2.994 -2.245 1.00 0.00 H -HETATM 153 C14 PA D 1 2.490 -4.617 -2.244 1.00 0.00 C -HETATM 154 H4R PA D 1 3.327 -4.362 -2.856 1.00 0.00 H -HETATM 155 H4S PA D 1 2.294 -5.631 -2.333 1.00 0.00 H -HETATM 156 C13 PA D 1 2.715 -4.324 -0.733 1.00 0.00 C -HETATM 157 H3R PA D 1 3.122 -5.255 -0.220 1.00 0.00 H -HETATM 158 H3S PA D 1 1.750 -4.232 -0.293 1.00 0.00 H -HETATM 159 C12 PA D 1 3.945 -3.543 -0.235 1.00 0.00 C -HETATM 160 H2R PA D 1 4.942 -3.729 -0.675 1.00 0.00 H -HETATM 161 H2S PA D 1 3.535 -2.712 -0.736 1.00 0.00 H +HETATM 116 C116 PA D 1 -1.080 -0.908 -5.183 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.889 -0.812 -5.854 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.186 -1.310 -5.768 1.00 0.00 H +HETATM 119 H16T PA D 1 -0.824 0.089 -4.753 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.405 -1.900 -4.209 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.624 -2.770 -4.853 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.567 -2.146 -3.586 1.00 0.00 H +HETATM 123 C114 PA D 1 -2.608 -1.508 -3.313 1.00 0.00 C +HETATM 124 H14R PA D 1 -2.575 -1.935 -2.357 1.00 0.00 H +HETATM 125 H14S PA D 1 -2.648 -0.439 -3.239 1.00 0.00 H +HETATM 126 C113 PA D 1 -3.963 -2.069 -3.862 1.00 0.00 C +HETATM 127 H13R PA D 1 -4.101 -3.146 -3.672 1.00 0.00 H +HETATM 128 H13S PA D 1 -3.986 -1.995 -4.966 1.00 0.00 H +HETATM 129 C112 PA D 1 -5.203 -1.362 -3.349 1.00 0.00 C +HETATM 130 H12R PA D 1 -6.029 -1.864 -3.845 1.00 0.00 H +HETATM 131 H12S PA D 1 -5.305 -1.447 -2.254 1.00 0.00 H +HETATM 132 C111 PA D 1 -5.292 0.093 -3.670 1.00 0.00 C +HETATM 133 H11R PA D 1 -4.564 0.637 -3.049 1.00 0.00 H +HETATM 134 H11S PA D 1 -6.255 0.474 -3.375 1.00 0.00 H +HETATM 135 C110 PA D 1 -5.287 0.493 -5.155 1.00 0.00 C +HETATM 136 H10R PA D 1 -4.396 0.116 -5.659 1.00 0.00 H +HETATM 137 H10S PA D 1 -6.111 -0.070 -5.619 1.00 0.00 H +HETATM 138 C19 PA D 1 -5.352 1.977 -5.411 1.00 0.00 C +HETATM 139 H9R PA D 1 -5.953 2.537 -4.647 1.00 0.00 H +HETATM 140 H9S PA D 1 -5.992 2.067 -6.296 1.00 0.00 H +HETATM 141 C18 PA D 1 -4.092 2.867 -5.555 1.00 0.00 C +HETATM 142 H8R PA D 1 -4.345 3.923 -5.359 1.00 0.00 H +HETATM 143 H8S PA D 1 -3.704 2.812 -6.557 1.00 0.00 H +HETATM 144 C17 PA D 1 -2.967 2.489 -4.544 1.00 0.00 C +HETATM 145 H7R PA D 1 -2.708 1.421 -4.682 1.00 0.00 H +HETATM 146 H7S PA D 1 -3.303 2.504 -3.487 1.00 0.00 H +HETATM 147 C16 PA D 1 -1.595 3.165 -4.623 1.00 0.00 C +HETATM 148 H6R PA D 1 -0.997 2.687 -3.855 1.00 0.00 H +HETATM 149 H6S PA D 1 -1.578 4.197 -4.293 1.00 0.00 H +HETATM 150 C15 PA D 1 -0.875 3.095 -5.940 1.00 0.00 C +HETATM 151 H5R PA D 1 -1.301 3.835 -6.631 1.00 0.00 H +HETATM 152 H5S PA D 1 -1.131 2.065 -6.296 1.00 0.00 H +HETATM 153 C14 PA D 1 0.690 3.267 -5.965 1.00 0.00 C +HETATM 154 H4R PA D 1 0.930 4.249 -5.693 1.00 0.00 H +HETATM 155 H4S PA D 1 1.041 3.219 -7.003 1.00 0.00 H +HETATM 156 C13 PA D 1 1.519 2.368 -5.102 1.00 0.00 C +HETATM 157 H3R PA D 1 1.016 2.201 -4.146 1.00 0.00 H +HETATM 158 H3S PA D 1 1.507 1.345 -5.462 1.00 0.00 H +HETATM 159 C12 PA D 1 2.920 2.797 -4.906 1.00 0.00 C +HETATM 160 H2R PA D 1 3.022 3.820 -4.550 1.00 0.00 H +HETATM 161 H2S PA D 1 3.415 2.773 -5.877 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.965 -3.381 1.280 1.00 0.00 C -HETATM 164 O12 PE E 1 4.966 -3.044 1.829 1.00 0.00 O -HETATM 165 O11 PE E 1 2.745 -3.481 1.884 1.00 0.00 O -HETATM 166 C1 PE E 1 2.558 -3.029 3.219 1.00 0.00 C -HETATM 167 HR PE E 1 2.724 -4.024 3.755 1.00 0.00 H -HETATM 168 HS PE E 1 3.357 -2.283 3.422 1.00 0.00 H -HETATM 169 C2 PE E 1 1.179 -2.345 3.328 1.00 0.00 C -HETATM 170 HX PE E 1 1.083 -1.884 4.288 1.00 0.00 H -HETATM 171 C3 PE E 1 0.050 -3.402 2.877 1.00 0.00 C -HETATM 172 HA PE E 1 0.221 -3.860 1.895 1.00 0.00 H -HETATM 173 HB PE E 1 -0.833 -2.805 2.724 1.00 0.00 H -HETATM 174 O31 PE E 1 -0.057 -4.351 3.979 1.00 0.00 O -HETATM 175 P31 PE E 1 -0.610 -4.004 5.462 1.00 0.00 P -HETATM 176 O32 PE E 1 -1.285 -5.361 5.956 1.00 0.00 O -HETATM 177 C31 PE E 1 -2.570 -5.851 5.558 1.00 0.00 C -HETATM 178 H1A PE E 1 -2.416 -6.858 5.582 1.00 0.00 H -HETATM 179 H1B PE E 1 -2.618 -5.565 4.376 1.00 0.00 H -HETATM 180 C32 PE E 1 -3.773 -5.462 6.385 1.00 0.00 C -HETATM 181 H2A PE E 1 -4.808 -5.834 6.050 1.00 0.00 H -HETATM 182 H2B PE E 1 -3.687 -5.915 7.417 1.00 0.00 H -HETATM 183 N31 PE E 1 -3.868 -4.058 6.619 1.00 0.00 N -HETATM 184 HN1A PE E 1 -2.914 -3.668 6.923 1.00 0.00 H -HETATM 185 HN1B PE E 1 -4.096 -3.395 5.762 1.00 0.00 H -HETATM 186 HN1C PE E 1 -4.648 -3.750 7.269 1.00 0.00 H -HETATM 187 O33 PE E 1 -1.750 -3.136 5.214 1.00 0.00 O -HETATM 188 O34 PE E 1 0.583 -3.626 6.206 1.00 0.00 O -HETATM 189 O21 PE E 1 1.214 -1.157 2.309 1.00 0.00 O -HETATM 190 C21 PE E 1 1.967 -0.114 2.613 1.00 0.00 C -HETATM 191 O22 PE E 1 2.304 0.235 3.704 1.00 0.00 O +HETATM 163 C11 PE E 1 3.618 1.778 -4.012 1.00 0.00 C +HETATM 164 O12 PE E 1 4.052 2.038 -2.884 1.00 0.00 O +HETATM 165 O11 PE E 1 3.770 0.585 -4.632 1.00 0.00 O +HETATM 166 C1 PE E 1 4.486 -0.529 -3.991 1.00 0.00 C +HETATM 167 HR PE E 1 5.510 -0.514 -4.377 1.00 0.00 H +HETATM 168 HS PE E 1 4.562 -0.421 -2.939 1.00 0.00 H +HETATM 169 C2 PE E 1 3.754 -1.864 -4.358 1.00 0.00 C +HETATM 170 HX PE E 1 4.063 -2.044 -5.391 1.00 0.00 H +HETATM 171 C3 PE E 1 2.234 -1.967 -4.300 1.00 0.00 C +HETATM 172 HA PE E 1 1.854 -2.729 -4.989 1.00 0.00 H +HETATM 173 HB PE E 1 1.792 -0.996 -4.516 1.00 0.00 H +HETATM 174 O31 PE E 1 1.793 -2.232 -2.954 1.00 0.00 O +HETATM 175 P31 PE E 1 1.721 -1.105 -1.789 1.00 0.00 P +HETATM 176 O32 PE E 1 3.170 -1.211 -1.071 1.00 0.00 O +HETATM 177 C31 PE E 1 3.845 -0.112 -0.390 1.00 0.00 C +HETATM 178 H1A PE E 1 4.411 0.430 -1.138 1.00 0.00 H +HETATM 179 H1B PE E 1 4.547 -0.520 0.231 1.00 0.00 H +HETATM 180 C32 PE E 1 2.898 0.923 0.195 1.00 0.00 C +HETATM 181 H2A PE E 1 3.409 1.731 0.733 1.00 0.00 H +HETATM 182 H2B PE E 1 2.275 1.311 -0.553 1.00 0.00 H +HETATM 183 N31 PE E 1 1.788 0.323 1.056 1.00 0.00 N +HETATM 184 HN1A PE E 1 2.066 -0.033 1.983 1.00 0.00 H +HETATM 185 HN1B PE E 1 1.063 1.043 1.252 1.00 0.00 H +HETATM 186 HN1C PE E 1 1.218 -0.382 0.525 1.00 0.00 H +HETATM 187 O33 PE E 1 0.735 -1.464 -0.770 1.00 0.00 O +HETATM 188 O34 PE E 1 1.664 0.279 -2.394 1.00 0.00 O +HETATM 189 O21 PE E 1 4.234 -2.871 -3.427 1.00 0.00 O +HETATM 190 C21 PE E 1 3.992 -4.103 -3.826 1.00 0.00 C +HETATM 191 O22 PE E 1 3.769 -4.398 -5.000 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 5.157 0.142 -2.919 1.00 0.00 C -HETATM 194 H18R ST F 1 5.507 1.027 -3.387 1.00 0.00 H -HETATM 195 H18S ST F 1 3.949 0.321 -2.843 1.00 0.00 H -HETATM 196 H18T ST F 1 5.351 -0.696 -3.644 1.00 0.00 H -HETATM 197 C117 ST F 1 5.477 -0.389 -1.538 1.00 0.00 C -HETATM 198 H17R ST F 1 6.401 -0.853 -1.672 1.00 0.00 H -HETATM 199 H17S ST F 1 4.621 -0.963 -1.119 1.00 0.00 H -HETATM 200 C116 ST F 1 5.618 0.656 -0.322 1.00 0.00 C -HETATM 201 H16R ST F 1 5.453 0.109 0.563 1.00 0.00 H -HETATM 202 H16S ST F 1 4.809 1.345 -0.406 1.00 0.00 H -HETATM 203 C115 ST F 1 7.073 1.371 -0.175 1.00 0.00 C -HETATM 204 H15R ST F 1 7.893 0.605 -0.320 1.00 0.00 H -HETATM 205 H15S ST F 1 7.326 1.817 0.795 1.00 0.00 H -HETATM 206 C114 ST F 1 7.373 2.438 -1.373 1.00 0.00 C -HETATM 207 H14R ST F 1 7.721 2.024 -2.389 1.00 0.00 H -HETATM 208 H14S ST F 1 8.270 3.060 -1.121 1.00 0.00 H -HETATM 209 C113 ST F 1 6.248 3.419 -1.815 1.00 0.00 C -HETATM 210 H13R ST F 1 6.700 4.165 -2.411 1.00 0.00 H -HETATM 211 H13S ST F 1 5.626 2.883 -2.519 1.00 0.00 H -HETATM 212 C112 ST F 1 5.598 4.195 -0.689 1.00 0.00 C -HETATM 213 H12R ST F 1 6.428 4.590 0.019 1.00 0.00 H -HETATM 214 H12S ST F 1 5.186 3.282 -0.107 1.00 0.00 H -HETATM 215 C111 ST F 1 4.633 5.311 -0.889 1.00 0.00 C -HETATM 216 H11R ST F 1 5.218 6.273 -1.248 1.00 0.00 H -HETATM 217 H11S ST F 1 4.495 5.440 0.269 1.00 0.00 H -HETATM 218 C110 ST F 1 3.503 5.021 -1.697 1.00 0.00 C -HETATM 219 H10R ST F 1 3.988 4.501 -2.532 1.00 0.00 H -HETATM 220 H10S ST F 1 3.144 5.834 -2.353 1.00 0.00 H -HETATM 221 C19 ST F 1 2.316 4.076 -1.263 1.00 0.00 C -HETATM 222 H9R ST F 1 2.057 4.031 -0.175 1.00 0.00 H -HETATM 223 H9S ST F 1 2.794 3.046 -1.256 1.00 0.00 H -HETATM 224 C18 ST F 1 1.071 4.202 -2.173 1.00 0.00 C -HETATM 225 H8R ST F 1 1.369 4.594 -3.064 1.00 0.00 H -HETATM 226 H8S ST F 1 0.376 4.888 -1.589 1.00 0.00 H -HETATM 227 C17 ST F 1 0.176 2.951 -2.288 1.00 0.00 C -HETATM 228 H7R ST F 1 -0.481 3.106 -3.144 1.00 0.00 H -HETATM 229 H7S ST F 1 -0.485 2.888 -1.456 1.00 0.00 H -HETATM 230 C16 ST F 1 0.834 1.638 -2.776 1.00 0.00 C -HETATM 231 H6R ST F 1 1.772 1.693 -3.410 1.00 0.00 H -HETATM 232 H6S ST F 1 0.184 1.306 -3.524 1.00 0.00 H -HETATM 233 C15 ST F 1 1.476 0.613 -1.652 1.00 0.00 C -HETATM 234 H5R ST F 1 2.509 0.985 -1.458 1.00 0.00 H -HETATM 235 H5S ST F 1 1.539 -0.273 -2.195 1.00 0.00 H -HETATM 236 C14 ST F 1 0.592 0.397 -0.498 1.00 0.00 C -HETATM 237 H4R ST F 1 0.500 -0.680 -0.397 1.00 0.00 H -HETATM 238 H4S ST F 1 -0.224 0.803 -0.802 1.00 0.00 H -HETATM 239 C13 ST F 1 1.057 1.127 0.779 1.00 0.00 C -HETATM 240 H3R ST F 1 0.314 1.257 1.680 1.00 0.00 H -HETATM 241 H3S ST F 1 0.972 2.161 0.468 1.00 0.00 H -HETATM 242 C12 ST F 1 2.329 0.746 1.400 1.00 0.00 C -HETATM 243 H2R ST F 1 3.171 1.376 1.532 1.00 0.00 H -HETATM 244 H2S ST F 1 2.799 0.166 0.659 1.00 0.00 H +HETATM 193 C118 ST F 1 3.093 -1.791 7.085 1.00 0.00 C +HETATM 194 H18R ST F 1 4.155 -1.970 7.277 1.00 0.00 H +HETATM 195 H18S ST F 1 2.809 -2.514 6.379 1.00 0.00 H +HETATM 196 H18T ST F 1 2.614 -1.961 8.086 1.00 0.00 H +HETATM 197 C117 ST F 1 2.761 -0.312 6.619 1.00 0.00 C +HETATM 198 H17R ST F 1 1.679 -0.109 6.661 1.00 0.00 H +HETATM 199 H17S ST F 1 3.019 -0.190 5.553 1.00 0.00 H +HETATM 200 C116 ST F 1 3.373 0.823 7.486 1.00 0.00 C +HETATM 201 H16R ST F 1 4.441 0.776 7.326 1.00 0.00 H +HETATM 202 H16S ST F 1 3.163 0.656 8.507 1.00 0.00 H +HETATM 203 C115 ST F 1 2.910 2.213 7.158 1.00 0.00 C +HETATM 204 H15R ST F 1 3.233 2.966 7.841 1.00 0.00 H +HETATM 205 H15S ST F 1 1.866 2.180 7.201 1.00 0.00 H +HETATM 206 C114 ST F 1 3.316 2.603 5.808 1.00 0.00 C +HETATM 207 H14R ST F 1 2.772 3.548 5.431 1.00 0.00 H +HETATM 208 H14S ST F 1 2.933 1.810 5.181 1.00 0.00 H +HETATM 209 C113 ST F 1 4.818 2.838 5.653 1.00 0.00 C +HETATM 210 H13R ST F 1 5.423 2.042 6.106 1.00 0.00 H +HETATM 211 H13S ST F 1 5.155 3.744 6.218 1.00 0.00 H +HETATM 212 C112 ST F 1 5.197 2.999 4.189 1.00 0.00 C +HETATM 213 H12R ST F 1 5.998 3.742 4.072 1.00 0.00 H +HETATM 214 H12S ST F 1 4.305 3.468 3.692 1.00 0.00 H +HETATM 215 C111 ST F 1 5.681 1.748 3.509 1.00 0.00 C +HETATM 216 H11R ST F 1 6.634 1.519 3.910 1.00 0.00 H +HETATM 217 H11S ST F 1 5.810 1.976 2.468 1.00 0.00 H +HETATM 218 C110 ST F 1 4.796 0.521 3.555 1.00 0.00 C +HETATM 219 H10R ST F 1 4.740 0.256 4.594 1.00 0.00 H +HETATM 220 H10S ST F 1 3.792 0.698 3.153 1.00 0.00 H +HETATM 221 C19 ST F 1 5.515 -0.599 2.920 1.00 0.00 C +HETATM 222 H9R ST F 1 6.441 -0.949 3.502 1.00 0.00 H +HETATM 223 H9S ST F 1 5.835 -0.233 1.997 1.00 0.00 H +HETATM 224 C18 ST F 1 4.560 -1.814 2.696 1.00 0.00 C +HETATM 225 H8R ST F 1 3.987 -2.066 3.595 1.00 0.00 H +HETATM 226 H8S ST F 1 3.653 -1.576 2.096 1.00 0.00 H +HETATM 227 C17 ST F 1 5.261 -3.025 2.119 1.00 0.00 C +HETATM 228 H7R ST F 1 5.923 -3.464 2.893 1.00 0.00 H +HETATM 229 H7S ST F 1 4.469 -3.787 1.889 1.00 0.00 H +HETATM 230 C16 ST F 1 6.080 -2.722 0.845 1.00 0.00 C +HETATM 231 H6R ST F 1 6.885 -2.164 1.183 1.00 0.00 H +HETATM 232 H6S ST F 1 5.622 -2.075 0.143 1.00 0.00 H +HETATM 233 C15 ST F 1 6.500 -4.046 0.165 1.00 0.00 C +HETATM 234 H5R ST F 1 7.575 -4.125 0.182 1.00 0.00 H +HETATM 235 H5S ST F 1 6.150 -4.926 0.684 1.00 0.00 H +HETATM 236 C14 ST F 1 6.049 -4.344 -1.312 1.00 0.00 C +HETATM 237 H4R ST F 1 6.524 -5.343 -1.641 1.00 0.00 H +HETATM 238 H4S ST F 1 6.617 -3.675 -2.023 1.00 0.00 H +HETATM 239 C13 ST F 1 4.499 -4.588 -1.428 1.00 0.00 C +HETATM 240 H3R ST F 1 4.091 -3.605 -1.215 1.00 0.00 H +HETATM 241 H3S ST F 1 4.243 -5.177 -0.528 1.00 0.00 H +HETATM 242 C12 ST F 1 4.046 -5.141 -2.758 1.00 0.00 C +HETATM 243 H2R ST F 1 4.691 -5.970 -3.159 1.00 0.00 H +HETATM 244 H2S ST F 1 3.024 -5.550 -2.527 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 3 -HETATM 1 H12T LAL A 1 -2.556 4.029 -2.923 1.00 0.00 H -HETATM 2 C112 LAL A 1 -3.707 3.938 -2.835 1.00 0.00 C -HETATM 3 H12R LAL A 1 -4.114 4.904 -2.573 1.00 0.00 H -HETATM 4 H12S LAL A 1 -3.961 3.244 -2.021 1.00 0.00 H -HETATM 5 C111 LAL A 1 -4.493 3.468 -4.104 1.00 0.00 C -HETATM 6 H11R LAL A 1 -4.314 4.126 -4.897 1.00 0.00 H -HETATM 7 H11S LAL A 1 -5.596 3.386 -3.932 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.045 2.098 -4.404 1.00 0.00 C -HETATM 9 H10R LAL A 1 -2.994 1.919 -4.224 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.256 1.947 -5.482 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.760 0.981 -3.659 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.810 0.951 -4.131 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.897 1.145 -2.613 1.00 0.00 H -HETATM 14 C18 LAL A 1 -4.146 -0.344 -4.055 1.00 0.00 C -HETATM 15 H8R LAL A 1 -4.988 -0.960 -3.857 1.00 0.00 H -HETATM 16 H8S LAL A 1 -4.130 -0.442 -5.233 1.00 0.00 H -HETATM 17 C17 LAL A 1 -2.926 -0.753 -3.300 1.00 0.00 C -HETATM 18 H7R LAL A 1 -2.948 -0.438 -2.194 1.00 0.00 H -HETATM 19 H7S LAL A 1 -2.070 -0.325 -3.703 1.00 0.00 H -HETATM 20 C16 LAL A 1 -2.577 -2.249 -3.364 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.706 -2.672 -4.315 1.00 0.00 H -HETATM 22 H6S LAL A 1 -1.527 -2.311 -3.238 1.00 0.00 H -HETATM 23 C15 LAL A 1 -3.169 -3.036 -2.221 1.00 0.00 C -HETATM 24 H5R LAL A 1 -4.226 -2.971 -2.394 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.850 -2.654 -1.232 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.848 -4.591 -2.409 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.947 -4.685 -3.533 1.00 0.00 H -HETATM 28 H4S LAL A 1 -1.755 -4.910 -2.269 1.00 0.00 H -HETATM 29 C13 LAL A 1 -3.647 -5.634 -1.632 1.00 0.00 C -HETATM 30 H3R LAL A 1 -4.775 -5.562 -1.637 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.488 -6.461 -2.351 1.00 0.00 H -HETATM 32 C12 LAL A 1 -3.159 -5.910 -0.144 1.00 0.00 C -HETATM 33 H2R LAL A 1 -3.136 -6.913 0.162 1.00 0.00 H -HETATM 34 H2S LAL A 1 -2.114 -5.530 -0.095 1.00 0.00 H +HETATM 1 H12T LAL A 1 -0.465 0.898 -0.473 1.00 0.00 H +HETATM 2 C112 LAL A 1 -1.492 0.587 -0.403 1.00 0.00 C +HETATM 3 H12R LAL A 1 -1.660 0.606 0.741 1.00 0.00 H +HETATM 4 H12S LAL A 1 -1.477 -0.412 -0.856 1.00 0.00 H +HETATM 5 C111 LAL A 1 -2.510 1.556 -0.994 1.00 0.00 C +HETATM 6 H11R LAL A 1 -2.533 1.433 -2.108 1.00 0.00 H +HETATM 7 H11S LAL A 1 -2.286 2.559 -0.657 1.00 0.00 H +HETATM 8 C110 LAL A 1 -3.936 1.209 -0.504 1.00 0.00 C +HETATM 9 H10R LAL A 1 -3.979 1.043 0.569 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.250 0.224 -0.907 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.975 2.304 -0.809 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.858 1.839 -1.146 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.677 2.851 -1.733 1.00 0.00 H +HETATM 14 C18 LAL A 1 -5.300 3.313 0.254 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.984 2.722 0.849 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.894 4.111 -0.257 1.00 0.00 H +HETATM 17 C17 LAL A 1 -4.123 3.960 1.024 1.00 0.00 C +HETATM 18 H7R LAL A 1 -4.466 4.888 1.592 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.392 4.394 0.297 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.362 3.166 2.072 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.714 3.845 2.616 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.567 2.508 1.599 1.00 0.00 H +HETATM 23 C15 LAL A 1 -4.196 2.331 3.043 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.588 1.694 3.655 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.855 1.613 2.561 1.00 0.00 H +HETATM 26 C14 LAL A 1 -5.084 3.050 4.114 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.607 3.838 4.564 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.934 3.529 3.583 1.00 0.00 H +HETATM 29 C13 LAL A 1 -5.767 2.171 5.188 1.00 0.00 C +HETATM 30 H3R LAL A 1 -6.188 2.887 5.910 1.00 0.00 H +HETATM 31 H3S LAL A 1 -6.588 1.615 4.754 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.955 1.132 6.044 1.00 0.00 C +HETATM 33 H2R LAL A 1 -5.549 0.690 6.835 1.00 0.00 H +HETATM 34 H2S LAL A 1 -4.754 0.282 5.399 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -4.119 -5.183 0.741 1.00 0.00 C -HETATM 37 O12 PC B 1 -4.675 -5.726 1.695 1.00 0.00 O -HETATM 38 O11 PC B 1 -4.330 -3.907 0.453 1.00 0.00 O -HETATM 39 C1 PC B 1 -5.181 -3.138 1.302 1.00 0.00 C -HETATM 40 HR PC B 1 -5.658 -2.387 0.666 1.00 0.00 H -HETATM 41 HS PC B 1 -5.978 -3.782 1.678 1.00 0.00 H -HETATM 42 C2 PC B 1 -4.382 -2.685 2.572 1.00 0.00 C -HETATM 43 HX PC B 1 -4.141 -3.578 3.194 1.00 0.00 H -HETATM 44 C3 PC B 1 -5.197 -1.763 3.495 1.00 0.00 C -HETATM 45 HA PC B 1 -6.200 -2.039 3.470 1.00 0.00 H -HETATM 46 HB PC B 1 -5.170 -0.681 3.275 1.00 0.00 H -HETATM 47 O31 PC B 1 -4.752 -2.065 4.715 1.00 0.00 O -HETATM 48 P31 PC B 1 -5.386 -1.415 6.003 1.00 0.00 P -HETATM 49 O32 PC B 1 -4.598 -0.038 6.163 1.00 0.00 O -HETATM 50 C31 PC B 1 -3.644 0.159 7.220 1.00 0.00 C -HETATM 51 H1A PC B 1 -3.525 1.177 7.420 1.00 0.00 H -HETATM 52 H1B PC B 1 -3.997 -0.258 8.164 1.00 0.00 H -HETATM 53 C32 PC B 1 -2.190 -0.448 6.876 1.00 0.00 C -HETATM 54 H2A PC B 1 -2.279 -1.489 6.638 1.00 0.00 H -HETATM 55 H2B PC B 1 -1.514 -0.335 7.736 1.00 0.00 H -HETATM 56 N31 PC B 1 -1.349 0.153 5.791 1.00 0.00 N -HETATM 57 C33 PC B 1 0.049 -0.302 5.751 1.00 0.00 C -HETATM 58 H3A PC B 1 0.574 0.029 4.859 1.00 0.00 H -HETATM 59 H3B PC B 1 0.502 0.215 6.597 1.00 0.00 H -HETATM 60 H3C PC B 1 0.082 -1.395 5.789 1.00 0.00 H -HETATM 61 C34 PC B 1 -1.759 -0.521 4.560 1.00 0.00 C -HETATM 62 H4A PC B 1 -1.100 -0.361 3.643 1.00 0.00 H -HETATM 63 H4B PC B 1 -2.820 -0.285 4.373 1.00 0.00 H -HETATM 64 H4C PC B 1 -1.735 -1.542 4.812 1.00 0.00 H -HETATM 65 C35 PC B 1 -1.332 1.589 5.723 1.00 0.00 C -HETATM 66 H5A PC B 1 -0.822 2.043 6.558 1.00 0.00 H -HETATM 67 H5B PC B 1 -2.415 1.817 5.555 1.00 0.00 H -HETATM 68 H5C PC B 1 -0.766 1.888 4.862 1.00 0.00 H -HETATM 69 O33 PC B 1 -6.813 -1.210 5.685 1.00 0.00 O -HETATM 70 O34 PC B 1 -5.061 -2.310 7.183 1.00 0.00 O -HETATM 71 O21 PC B 1 -3.124 -1.991 2.184 1.00 0.00 O -HETATM 72 C21 PC B 1 -2.859 -0.767 1.627 1.00 0.00 C -HETATM 73 O22 PC B 1 -1.714 -0.427 1.636 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.691 1.637 6.687 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.568 2.544 7.508 1.00 0.00 O +HETATM 38 O11 PC B 1 -2.594 1.086 6.094 1.00 0.00 O +HETATM 39 C1 PC B 1 -1.316 1.551 6.599 1.00 0.00 C +HETATM 40 HR PC B 1 -1.416 2.520 6.985 1.00 0.00 H +HETATM 41 HS PC B 1 -0.998 0.937 7.497 1.00 0.00 H +HETATM 42 C2 PC B 1 -0.324 1.396 5.454 1.00 0.00 C +HETATM 43 HX PC B 1 0.714 1.502 5.704 1.00 0.00 H +HETATM 44 C3 PC B 1 -0.638 2.448 4.357 1.00 0.00 C +HETATM 45 HA PC B 1 -1.348 3.229 4.714 1.00 0.00 H +HETATM 46 HB PC B 1 -1.244 1.975 3.586 1.00 0.00 H +HETATM 47 O31 PC B 1 0.530 3.141 3.888 1.00 0.00 O +HETATM 48 P31 PC B 1 0.714 3.428 2.366 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.006 4.839 2.080 1.00 0.00 O +HETATM 50 C31 PC B 1 0.271 5.655 0.958 1.00 0.00 C +HETATM 51 H1A PC B 1 1.357 5.842 1.017 1.00 0.00 H +HETATM 52 H1B PC B 1 -0.386 6.537 0.997 1.00 0.00 H +HETATM 53 C32 PC B 1 -0.026 4.852 -0.323 1.00 0.00 C +HETATM 54 H2A PC B 1 -0.761 5.355 -0.943 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.509 3.936 0.034 1.00 0.00 H +HETATM 56 N31 PC B 1 1.027 4.296 -1.294 1.00 0.00 N +HETATM 57 C33 PC B 1 0.736 2.910 -1.504 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.210 2.698 -1.925 1.00 0.00 H +HETATM 59 H3B PC B 1 0.718 2.526 -0.533 1.00 0.00 H +HETATM 60 H3C PC B 1 1.469 2.464 -2.127 1.00 0.00 H +HETATM 61 C34 PC B 1 1.097 5.002 -2.593 1.00 0.00 C +HETATM 62 H4A PC B 1 1.473 5.911 -2.453 1.00 0.00 H +HETATM 63 H4B PC B 1 0.122 5.015 -3.062 1.00 0.00 H +HETATM 64 H4C PC B 1 1.830 4.355 -3.215 1.00 0.00 H +HETATM 65 C35 PC B 1 2.426 4.410 -0.866 1.00 0.00 C +HETATM 66 H5A PC B 1 2.753 5.486 -0.853 1.00 0.00 H +HETATM 67 H5B PC B 1 3.076 3.836 -1.554 1.00 0.00 H +HETATM 68 H5C PC B 1 2.581 3.880 0.104 1.00 0.00 H +HETATM 69 O33 PC B 1 -0.005 2.357 1.621 1.00 0.00 O +HETATM 70 O34 PC B 1 2.158 3.641 2.088 1.00 0.00 O +HETATM 71 O21 PC B 1 -0.516 0.068 4.943 1.00 0.00 O +HETATM 72 C21 PC B 1 0.359 -0.474 4.177 1.00 0.00 C +HETATM 73 O22 PC B 1 1.385 0.075 3.828 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 1.771 2.087 7.035 1.00 0.00 H -HETATM 76 C114 MY C 1 2.017 2.458 6.057 1.00 0.00 C -HETATM 77 H14R MY C 1 1.451 1.947 5.331 1.00 0.00 H -HETATM 78 H14S MY C 1 3.130 2.113 5.916 1.00 0.00 H -HETATM 79 C113 MY C 1 1.701 3.975 6.048 1.00 0.00 C -HETATM 80 H13R MY C 1 2.021 4.488 6.879 1.00 0.00 H -HETATM 81 H13S MY C 1 0.589 4.008 6.046 1.00 0.00 H -HETATM 82 C112 MY C 1 2.293 4.679 4.860 1.00 0.00 C -HETATM 83 H12R MY C 1 3.360 4.728 5.020 1.00 0.00 H -HETATM 84 H12S MY C 1 2.046 5.686 4.704 1.00 0.00 H -HETATM 85 C111 MY C 1 2.037 3.953 3.508 1.00 0.00 C -HETATM 86 H11R MY C 1 1.030 3.638 3.545 1.00 0.00 H -HETATM 87 H11S MY C 1 2.822 3.081 3.401 1.00 0.00 H -HETATM 88 C110 MY C 1 1.996 4.826 2.221 1.00 0.00 C -HETATM 89 H10R MY C 1 2.262 4.343 1.300 1.00 0.00 H -HETATM 90 H10S MY C 1 2.718 5.586 2.171 1.00 0.00 H -HETATM 91 C19 MY C 1 0.660 5.555 2.000 1.00 0.00 C -HETATM 92 H9R MY C 1 0.714 6.471 1.433 1.00 0.00 H -HETATM 93 H9S MY C 1 0.212 6.042 2.906 1.00 0.00 H -HETATM 94 C18 MY C 1 -0.387 4.602 1.417 1.00 0.00 C -HETATM 95 H8R MY C 1 -0.272 3.547 1.665 1.00 0.00 H -HETATM 96 H8S MY C 1 -0.377 4.617 0.335 1.00 0.00 H -HETATM 97 C17 MY C 1 -1.810 5.046 1.795 1.00 0.00 C -HETATM 98 H7R MY C 1 -1.828 5.990 2.263 1.00 0.00 H -HETATM 99 H7S MY C 1 -2.422 5.186 1.009 1.00 0.00 H -HETATM 100 C16 MY C 1 -2.526 3.950 2.599 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.185 4.239 3.450 1.00 0.00 H -HETATM 102 H6S MY C 1 -1.873 3.279 3.043 1.00 0.00 H -HETATM 103 C15 MY C 1 -3.462 3.021 1.789 1.00 0.00 C -HETATM 104 H5R MY C 1 -4.284 3.708 1.524 1.00 0.00 H -HETATM 105 H5S MY C 1 -3.886 2.284 2.474 1.00 0.00 H -HETATM 106 C14 MY C 1 -2.763 2.320 0.627 1.00 0.00 C -HETATM 107 H4R MY C 1 -2.501 2.914 -0.224 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.817 1.977 1.005 1.00 0.00 H -HETATM 109 C13 MY C 1 -3.543 1.154 0.039 1.00 0.00 C -HETATM 110 H3R MY C 1 -3.035 0.957 -0.859 1.00 0.00 H -HETATM 111 H3S MY C 1 -4.486 1.652 -0.154 1.00 0.00 H -HETATM 112 C12 MY C 1 -4.016 -0.040 0.957 1.00 0.00 C -HETATM 113 H2R MY C 1 -4.567 0.449 1.804 1.00 0.00 H -HETATM 114 H2S MY C 1 -4.688 -0.692 0.315 1.00 0.00 H +HETATM 75 H14T MY C 1 0.793 -4.554 -3.296 1.00 0.00 H +HETATM 76 C114 MY C 1 0.485 -5.439 -3.725 1.00 0.00 C +HETATM 77 H14R MY C 1 1.337 -6.048 -3.812 1.00 0.00 H +HETATM 78 H14S MY C 1 0.145 -5.148 -4.771 1.00 0.00 H +HETATM 79 C113 MY C 1 -0.519 -6.160 -2.941 1.00 0.00 C +HETATM 80 H13R MY C 1 -0.105 -6.316 -1.953 1.00 0.00 H +HETATM 81 H13S MY C 1 -0.659 -7.185 -3.270 1.00 0.00 H +HETATM 82 C112 MY C 1 -1.795 -5.354 -2.854 1.00 0.00 C +HETATM 83 H12R MY C 1 -2.202 -5.247 -3.888 1.00 0.00 H +HETATM 84 H12S MY C 1 -1.508 -4.372 -2.420 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.813 -5.978 -1.865 1.00 0.00 C +HETATM 86 H11R MY C 1 -2.194 -6.325 -1.037 1.00 0.00 H +HETATM 87 H11S MY C 1 -3.402 -6.682 -2.368 1.00 0.00 H +HETATM 88 C110 MY C 1 -3.770 -4.958 -1.416 1.00 0.00 C +HETATM 89 H10R MY C 1 -4.470 -4.773 -2.187 1.00 0.00 H +HETATM 90 H10S MY C 1 -3.102 -4.092 -1.284 1.00 0.00 H +HETATM 91 C19 MY C 1 -4.565 -5.248 -0.121 1.00 0.00 C +HETATM 92 H9R MY C 1 -3.890 -5.652 0.619 1.00 0.00 H +HETATM 93 H9S MY C 1 -5.355 -6.019 -0.292 1.00 0.00 H +HETATM 94 C18 MY C 1 -5.295 -3.953 0.364 1.00 0.00 C +HETATM 95 H8R MY C 1 -6.114 -4.218 1.010 1.00 0.00 H +HETATM 96 H8S MY C 1 -5.806 -3.412 -0.536 1.00 0.00 H +HETATM 97 C17 MY C 1 -4.444 -3.146 1.336 1.00 0.00 C +HETATM 98 H7R MY C 1 -4.268 -3.647 2.278 1.00 0.00 H +HETATM 99 H7S MY C 1 -5.085 -2.321 1.498 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.186 -2.449 0.778 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.173 -1.426 1.202 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.409 -2.184 -0.259 1.00 0.00 H +HETATM 103 C15 MY C 1 -1.878 -3.260 0.824 1.00 0.00 C +HETATM 104 H5R MY C 1 -1.159 -2.784 0.094 1.00 0.00 H +HETATM 105 H5S MY C 1 -1.960 -4.305 0.562 1.00 0.00 H +HETATM 106 C14 MY C 1 -1.116 -3.211 2.123 1.00 0.00 C +HETATM 107 H4R MY C 1 -0.263 -3.891 1.980 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.775 -3.710 2.824 1.00 0.00 H +HETATM 109 C13 MY C 1 -0.744 -1.877 2.564 1.00 0.00 C +HETATM 110 H3R MY C 1 -1.604 -1.232 2.803 1.00 0.00 H +HETATM 111 H3S MY C 1 -0.193 -1.378 1.708 1.00 0.00 H +HETATM 112 C12 MY C 1 0.176 -1.881 3.749 1.00 0.00 C +HETATM 113 H2R MY C 1 1.130 -2.285 3.429 1.00 0.00 H +HETATM 114 H2S MY C 1 -0.065 -2.505 4.590 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.927 0.670 -7.902 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.794 -0.042 -8.649 1.00 0.00 H -HETATM 118 H16S PA D 1 -1.491 1.534 -8.505 1.00 0.00 H -HETATM 119 H16T PA D 1 -2.982 0.959 -7.727 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.004 0.312 -6.669 1.00 0.00 C -HETATM 121 H15R PA D 1 -0.110 -0.235 -7.045 1.00 0.00 H -HETATM 122 H15S PA D 1 -1.568 -0.352 -5.935 1.00 0.00 H -HETATM 123 C114 PA D 1 -0.549 1.678 -5.948 1.00 0.00 C -HETATM 124 H14R PA D 1 -0.288 1.373 -4.934 1.00 0.00 H -HETATM 125 H14S PA D 1 -1.387 2.361 -5.730 1.00 0.00 H -HETATM 126 C113 PA D 1 0.696 2.470 -6.450 1.00 0.00 C -HETATM 127 H13R PA D 1 0.503 3.511 -6.388 1.00 0.00 H -HETATM 128 H13S PA D 1 0.874 2.264 -7.555 1.00 0.00 H -HETATM 129 C112 PA D 1 2.082 2.056 -5.989 1.00 0.00 C -HETATM 130 H12R PA D 1 2.077 2.138 -4.886 1.00 0.00 H -HETATM 131 H12S PA D 1 2.752 2.831 -6.382 1.00 0.00 H -HETATM 132 C111 PA D 1 2.649 0.672 -6.488 1.00 0.00 C -HETATM 133 H11R PA D 1 3.694 0.811 -6.519 1.00 0.00 H -HETATM 134 H11S PA D 1 2.546 0.543 -7.508 1.00 0.00 H -HETATM 135 C110 PA D 1 2.385 -0.432 -5.587 1.00 0.00 C -HETATM 136 H10R PA D 1 1.295 -0.571 -5.432 1.00 0.00 H -HETATM 137 H10S PA D 1 2.743 -0.196 -4.582 1.00 0.00 H -HETATM 138 C19 PA D 1 2.866 -1.787 -6.198 1.00 0.00 C -HETATM 139 H9R PA D 1 3.955 -1.776 -6.373 1.00 0.00 H -HETATM 140 H9S PA D 1 2.336 -2.021 -7.108 1.00 0.00 H -HETATM 141 C18 PA D 1 2.490 -3.030 -5.336 1.00 0.00 C -HETATM 142 H8R PA D 1 2.983 -3.088 -4.351 1.00 0.00 H -HETATM 143 H8S PA D 1 2.994 -3.844 -5.902 1.00 0.00 H -HETATM 144 C17 PA D 1 1.016 -3.313 -5.200 1.00 0.00 C -HETATM 145 H7R PA D 1 0.628 -3.638 -6.137 1.00 0.00 H -HETATM 146 H7S PA D 1 0.460 -2.427 -5.014 1.00 0.00 H -HETATM 147 C16 PA D 1 0.707 -4.393 -4.175 1.00 0.00 C -HETATM 148 H6R PA D 1 1.269 -5.247 -4.336 1.00 0.00 H -HETATM 149 H6S PA D 1 -0.449 -4.563 -4.417 1.00 0.00 H -HETATM 150 C15 PA D 1 0.800 -3.994 -2.742 1.00 0.00 C -HETATM 151 H5R PA D 1 -0.112 -3.631 -2.250 1.00 0.00 H -HETATM 152 H5S PA D 1 1.369 -3.068 -2.530 1.00 0.00 H -HETATM 153 C14 PA D 1 1.510 -5.094 -1.927 1.00 0.00 C -HETATM 154 H4R PA D 1 2.377 -5.294 -2.433 1.00 0.00 H -HETATM 155 H4S PA D 1 0.873 -5.979 -2.035 1.00 0.00 H -HETATM 156 C13 PA D 1 1.900 -4.747 -0.452 1.00 0.00 C -HETATM 157 H3R PA D 1 2.366 -5.557 0.025 1.00 0.00 H -HETATM 158 H3S PA D 1 1.095 -4.470 0.279 1.00 0.00 H -HETATM 159 C12 PA D 1 2.953 -3.672 -0.350 1.00 0.00 C -HETATM 160 H2R PA D 1 3.821 -4.231 -0.714 1.00 0.00 H -HETATM 161 H2S PA D 1 2.810 -2.781 -0.935 1.00 0.00 H +HETATM 116 C116 PA D 1 -1.062 -1.139 -5.287 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.724 -1.529 -6.007 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.069 -1.378 -5.625 1.00 0.00 H +HETATM 119 H16T PA D 1 -1.208 -0.101 -5.266 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.347 -1.838 -3.835 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.295 -2.936 -3.978 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.712 -1.593 -3.020 1.00 0.00 H +HETATM 123 C114 PA D 1 -2.721 -1.510 -3.336 1.00 0.00 C +HETATM 124 H14R PA D 1 -2.910 -1.979 -2.365 1.00 0.00 H +HETATM 125 H14S PA D 1 -2.765 -0.428 -3.184 1.00 0.00 H +HETATM 126 C113 PA D 1 -3.902 -2.028 -4.186 1.00 0.00 C +HETATM 127 H13R PA D 1 -3.758 -3.107 -4.263 1.00 0.00 H +HETATM 128 H13S PA D 1 -3.736 -1.693 -5.219 1.00 0.00 H +HETATM 129 C112 PA D 1 -5.298 -1.526 -3.703 1.00 0.00 C +HETATM 130 H12R PA D 1 -5.976 -1.907 -4.438 1.00 0.00 H +HETATM 131 H12S PA D 1 -5.577 -1.904 -2.668 1.00 0.00 H +HETATM 132 C111 PA D 1 -5.452 -0.009 -3.787 1.00 0.00 C +HETATM 133 H11R PA D 1 -4.737 0.387 -3.042 1.00 0.00 H +HETATM 134 H11S PA D 1 -6.474 0.300 -3.301 1.00 0.00 H +HETATM 135 C110 PA D 1 -5.340 0.582 -5.214 1.00 0.00 C +HETATM 136 H10R PA D 1 -4.412 0.155 -5.616 1.00 0.00 H +HETATM 137 H10S PA D 1 -6.135 0.242 -5.905 1.00 0.00 H +HETATM 138 C19 PA D 1 -5.339 2.125 -5.327 1.00 0.00 C +HETATM 139 H9R PA D 1 -5.770 2.587 -4.391 1.00 0.00 H +HETATM 140 H9S PA D 1 -6.031 2.440 -6.062 1.00 0.00 H +HETATM 141 C18 PA D 1 -3.875 2.685 -5.575 1.00 0.00 C +HETATM 142 H8R PA D 1 -3.847 3.801 -5.800 1.00 0.00 H +HETATM 143 H8S PA D 1 -3.571 2.250 -6.538 1.00 0.00 H +HETATM 144 C17 PA D 1 -2.971 2.298 -4.480 1.00 0.00 C +HETATM 145 H7R PA D 1 -2.810 1.206 -4.432 1.00 0.00 H +HETATM 146 H7S PA D 1 -3.423 2.577 -3.525 1.00 0.00 H +HETATM 147 C16 PA D 1 -1.682 3.159 -4.440 1.00 0.00 C +HETATM 148 H6R PA D 1 -1.085 2.790 -3.624 1.00 0.00 H +HETATM 149 H6S PA D 1 -1.897 4.126 -4.161 1.00 0.00 H +HETATM 150 C15 PA D 1 -0.990 3.224 -5.784 1.00 0.00 C +HETATM 151 H5R PA D 1 -1.531 4.007 -6.365 1.00 0.00 H +HETATM 152 H5S PA D 1 -1.059 2.238 -6.331 1.00 0.00 H +HETATM 153 C14 PA D 1 0.469 3.452 -5.782 1.00 0.00 C +HETATM 154 H4R PA D 1 0.613 4.332 -5.229 1.00 0.00 H +HETATM 155 H4S PA D 1 0.895 3.712 -6.809 1.00 0.00 H +HETATM 156 C13 PA D 1 1.380 2.339 -5.287 1.00 0.00 C +HETATM 157 H3R PA D 1 0.950 2.034 -4.363 1.00 0.00 H +HETATM 158 H3S PA D 1 1.299 1.492 -5.945 1.00 0.00 H +HETATM 159 C12 PA D 1 2.844 2.791 -5.164 1.00 0.00 C +HETATM 160 H2R PA D 1 2.959 3.754 -4.707 1.00 0.00 H +HETATM 161 H2S PA D 1 3.408 2.936 -6.098 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.304 -3.243 1.084 1.00 0.00 C -HETATM 164 O12 PE E 1 4.167 -2.427 1.348 1.00 0.00 O -HETATM 165 O11 PE E 1 2.700 -3.929 2.069 1.00 0.00 O -HETATM 166 C1 PE E 1 2.656 -3.432 3.423 1.00 0.00 C -HETATM 167 HR PE E 1 2.569 -4.210 4.112 1.00 0.00 H -HETATM 168 HS PE E 1 3.498 -2.810 3.731 1.00 0.00 H -HETATM 169 C2 PE E 1 1.415 -2.546 3.484 1.00 0.00 C -HETATM 170 HX PE E 1 1.376 -2.166 4.475 1.00 0.00 H -HETATM 171 C3 PE E 1 0.069 -3.258 3.009 1.00 0.00 C -HETATM 172 HA PE E 1 0.153 -3.578 1.992 1.00 0.00 H -HETATM 173 HB PE E 1 -0.715 -2.514 3.011 1.00 0.00 H -HETATM 174 O31 PE E 1 -0.255 -4.400 3.867 1.00 0.00 O -HETATM 175 P31 PE E 1 -0.860 -4.152 5.337 1.00 0.00 P -HETATM 176 O32 PE E 1 -1.217 -5.578 5.922 1.00 0.00 O -HETATM 177 C31 PE E 1 -2.348 -6.292 5.407 1.00 0.00 C -HETATM 178 H1A PE E 1 -2.124 -7.372 5.585 1.00 0.00 H -HETATM 179 H1B PE E 1 -2.500 -6.260 4.314 1.00 0.00 H -HETATM 180 C32 PE E 1 -3.624 -6.043 6.238 1.00 0.00 C -HETATM 181 H2A PE E 1 -4.503 -6.546 5.731 1.00 0.00 H -HETATM 182 H2B PE E 1 -3.402 -6.376 7.198 1.00 0.00 H -HETATM 183 N31 PE E 1 -3.957 -4.595 6.451 1.00 0.00 N -HETATM 184 HN1A PE E 1 -3.082 -4.036 6.447 1.00 0.00 H -HETATM 185 HN1B PE E 1 -4.441 -4.106 5.699 1.00 0.00 H -HETATM 186 HN1C PE E 1 -4.373 -4.206 7.310 1.00 0.00 H -HETATM 187 O33 PE E 1 -2.104 -3.365 5.214 1.00 0.00 O -HETATM 188 O34 PE E 1 0.221 -3.607 6.136 1.00 0.00 O -HETATM 189 O21 PE E 1 1.495 -1.509 2.515 1.00 0.00 O -HETATM 190 C21 PE E 1 2.191 -0.387 2.795 1.00 0.00 C -HETATM 191 O22 PE E 1 2.557 -0.123 3.913 1.00 0.00 O +HETATM 163 C11 PE E 1 3.557 1.794 -4.240 1.00 0.00 C +HETATM 164 O12 PE E 1 3.924 2.114 -3.130 1.00 0.00 O +HETATM 165 O11 PE E 1 3.734 0.543 -4.752 1.00 0.00 O +HETATM 166 C1 PE E 1 4.431 -0.498 -3.985 1.00 0.00 C +HETATM 167 HR PE E 1 5.546 -0.507 -4.122 1.00 0.00 H +HETATM 168 HS PE E 1 4.223 -0.341 -2.933 1.00 0.00 H +HETATM 169 C2 PE E 1 3.853 -1.888 -4.298 1.00 0.00 C +HETATM 170 HX PE E 1 4.001 -2.089 -5.380 1.00 0.00 H +HETATM 171 C3 PE E 1 2.338 -1.911 -4.087 1.00 0.00 C +HETATM 172 HA PE E 1 1.900 -2.659 -4.695 1.00 0.00 H +HETATM 173 HB PE E 1 1.883 -0.945 -4.456 1.00 0.00 H +HETATM 174 O31 PE E 1 1.893 -2.140 -2.777 1.00 0.00 O +HETATM 175 P31 PE E 1 1.782 -1.024 -1.653 1.00 0.00 P +HETATM 176 O32 PE E 1 3.242 -1.051 -0.877 1.00 0.00 O +HETATM 177 C31 PE E 1 3.812 0.173 -0.229 1.00 0.00 C +HETATM 178 H1A PE E 1 4.348 0.675 -1.082 1.00 0.00 H +HETATM 179 H1B PE E 1 4.472 -0.195 0.480 1.00 0.00 H +HETATM 180 C32 PE E 1 2.759 1.070 0.414 1.00 0.00 C +HETATM 181 H2A PE E 1 3.150 1.881 1.134 1.00 0.00 H +HETATM 182 H2B PE E 1 2.343 1.685 -0.401 1.00 0.00 H +HETATM 183 N31 PE E 1 1.727 0.356 1.240 1.00 0.00 N +HETATM 184 HN1A PE E 1 2.087 -0.026 2.131 1.00 0.00 H +HETATM 185 HN1B PE E 1 0.966 0.991 1.556 1.00 0.00 H +HETATM 186 HN1C PE E 1 1.327 -0.455 0.678 1.00 0.00 H +HETATM 187 O33 PE E 1 0.886 -1.561 -0.566 1.00 0.00 O +HETATM 188 O34 PE E 1 1.539 0.293 -2.283 1.00 0.00 O +HETATM 189 O21 PE E 1 4.350 -2.915 -3.476 1.00 0.00 O +HETATM 190 C21 PE E 1 4.014 -4.201 -3.762 1.00 0.00 C +HETATM 191 O22 PE E 1 3.688 -4.540 -4.892 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 5.344 -0.782 -2.902 1.00 0.00 C -HETATM 194 H18R ST F 1 5.602 0.203 -3.268 1.00 0.00 H -HETATM 195 H18S ST F 1 4.254 -0.891 -2.876 1.00 0.00 H -HETATM 196 H18T ST F 1 5.800 -1.479 -3.600 1.00 0.00 H -HETATM 197 C117 ST F 1 5.869 -0.889 -1.470 1.00 0.00 C -HETATM 198 H17R ST F 1 6.935 -0.878 -1.378 1.00 0.00 H -HETATM 199 H17S ST F 1 5.550 -1.778 -0.964 1.00 0.00 H -HETATM 200 C116 ST F 1 5.389 0.280 -0.706 1.00 0.00 C -HETATM 201 H16R ST F 1 4.930 -0.163 0.147 1.00 0.00 H -HETATM 202 H16S ST F 1 4.631 0.869 -1.268 1.00 0.00 H -HETATM 203 C115 ST F 1 6.457 1.270 -0.195 1.00 0.00 C -HETATM 204 H15R ST F 1 7.290 0.599 0.025 1.00 0.00 H -HETATM 205 H15S ST F 1 6.256 1.649 0.800 1.00 0.00 H -HETATM 206 C114 ST F 1 6.780 2.340 -1.323 1.00 0.00 C -HETATM 207 H14R ST F 1 7.180 1.826 -2.216 1.00 0.00 H -HETATM 208 H14S ST F 1 7.464 3.088 -0.891 1.00 0.00 H -HETATM 209 C113 ST F 1 5.570 3.283 -1.749 1.00 0.00 C -HETATM 210 H13R ST F 1 5.976 4.074 -2.398 1.00 0.00 H -HETATM 211 H13S ST F 1 4.905 2.638 -2.412 1.00 0.00 H -HETATM 212 C112 ST F 1 4.819 3.899 -0.600 1.00 0.00 C -HETATM 213 H12R ST F 1 5.481 4.179 0.249 1.00 0.00 H -HETATM 214 H12S ST F 1 4.185 3.007 -0.316 1.00 0.00 H -HETATM 215 C111 ST F 1 3.945 5.068 -0.977 1.00 0.00 C -HETATM 216 H11R ST F 1 4.668 5.846 -1.274 1.00 0.00 H -HETATM 217 H11S ST F 1 3.649 5.674 -0.094 1.00 0.00 H -HETATM 218 C110 ST F 1 2.725 4.869 -1.890 1.00 0.00 C -HETATM 219 H10R ST F 1 2.994 4.911 -2.931 1.00 0.00 H -HETATM 220 H10S ST F 1 2.117 5.754 -1.732 1.00 0.00 H -HETATM 221 C19 ST F 1 1.964 3.523 -1.638 1.00 0.00 C -HETATM 222 H9R ST F 1 1.530 3.509 -0.614 1.00 0.00 H -HETATM 223 H9S ST F 1 2.515 2.631 -1.886 1.00 0.00 H -HETATM 224 C18 ST F 1 0.734 3.283 -2.561 1.00 0.00 C -HETATM 225 H8R ST F 1 1.012 3.247 -3.637 1.00 0.00 H -HETATM 226 H8S ST F 1 0.045 4.087 -2.503 1.00 0.00 H -HETATM 227 C17 ST F 1 0.023 2.015 -2.200 1.00 0.00 C -HETATM 228 H7R ST F 1 -0.915 1.945 -2.741 1.00 0.00 H -HETATM 229 H7S ST F 1 -0.323 1.970 -1.122 1.00 0.00 H -HETATM 230 C16 ST F 1 0.719 0.623 -2.499 1.00 0.00 C -HETATM 231 H6R ST F 1 1.521 0.904 -3.205 1.00 0.00 H -HETATM 232 H6S ST F 1 -0.042 -0.030 -3.108 1.00 0.00 H -HETATM 233 C15 ST F 1 1.445 -0.093 -1.385 1.00 0.00 C -HETATM 234 H5R ST F 1 2.319 0.480 -1.190 1.00 0.00 H -HETATM 235 H5S ST F 1 1.918 -0.943 -1.649 1.00 0.00 H -HETATM 236 C14 ST F 1 0.619 -0.202 -0.039 1.00 0.00 C -HETATM 237 H4R ST F 1 0.642 -1.154 0.348 1.00 0.00 H -HETATM 238 H4S ST F 1 -0.416 0.026 -0.429 1.00 0.00 H -HETATM 239 C13 ST F 1 1.023 0.874 1.015 1.00 0.00 C -HETATM 240 H3R ST F 1 0.193 1.047 1.777 1.00 0.00 H -HETATM 241 H3S ST F 1 1.154 1.870 0.588 1.00 0.00 H -HETATM 242 C12 ST F 1 2.375 0.632 1.687 1.00 0.00 C -HETATM 243 H2R ST F 1 2.756 1.599 1.951 1.00 0.00 H -HETATM 244 H2S ST F 1 3.058 0.201 0.977 1.00 0.00 H +HETATM 193 C118 ST F 1 2.656 -1.829 7.222 1.00 0.00 C +HETATM 194 H18R ST F 1 3.682 -2.062 6.873 1.00 0.00 H +HETATM 195 H18S ST F 1 2.042 -2.592 6.783 1.00 0.00 H +HETATM 196 H18T ST F 1 2.511 -1.933 8.327 1.00 0.00 H +HETATM 197 C117 ST F 1 2.361 -0.453 6.733 1.00 0.00 C +HETATM 198 H17R ST F 1 1.341 -0.213 6.773 1.00 0.00 H +HETATM 199 H17S ST F 1 2.746 -0.412 5.725 1.00 0.00 H +HETATM 200 C116 ST F 1 3.176 0.613 7.509 1.00 0.00 C +HETATM 201 H16R ST F 1 4.206 0.242 7.504 1.00 0.00 H +HETATM 202 H16S ST F 1 2.804 0.682 8.532 1.00 0.00 H +HETATM 203 C115 ST F 1 2.904 2.096 7.072 1.00 0.00 C +HETATM 204 H15R ST F 1 3.247 2.862 7.750 1.00 0.00 H +HETATM 205 H15S ST F 1 1.834 2.213 7.071 1.00 0.00 H +HETATM 206 C114 ST F 1 3.345 2.498 5.672 1.00 0.00 C +HETATM 207 H14R ST F 1 2.737 3.453 5.387 1.00 0.00 H +HETATM 208 H14S ST F 1 3.071 1.725 4.933 1.00 0.00 H +HETATM 209 C113 ST F 1 4.810 2.796 5.512 1.00 0.00 C +HETATM 210 H13R ST F 1 5.500 2.101 6.054 1.00 0.00 H +HETATM 211 H13S ST F 1 4.986 3.805 5.981 1.00 0.00 H +HETATM 212 C112 ST F 1 5.173 2.844 4.025 1.00 0.00 C +HETATM 213 H12R ST F 1 5.754 3.736 3.817 1.00 0.00 H +HETATM 214 H12S ST F 1 4.282 2.973 3.392 1.00 0.00 H +HETATM 215 C111 ST F 1 5.890 1.601 3.519 1.00 0.00 C +HETATM 216 H11R ST F 1 6.773 1.244 4.115 1.00 0.00 H +HETATM 217 H11S ST F 1 6.201 1.806 2.515 1.00 0.00 H +HETATM 218 C110 ST F 1 4.946 0.461 3.358 1.00 0.00 C +HETATM 219 H10R ST F 1 4.410 0.326 4.338 1.00 0.00 H +HETATM 220 H10S ST F 1 4.134 0.724 2.640 1.00 0.00 H +HETATM 221 C19 ST F 1 5.578 -0.810 2.960 1.00 0.00 C +HETATM 222 H9R ST F 1 6.355 -1.074 3.670 1.00 0.00 H +HETATM 223 H9S ST F 1 6.044 -0.678 2.036 1.00 0.00 H +HETATM 224 C18 ST F 1 4.505 -1.884 2.778 1.00 0.00 C +HETATM 225 H8R ST F 1 4.009 -1.983 3.721 1.00 0.00 H +HETATM 226 H8S ST F 1 3.758 -1.684 2.089 1.00 0.00 H +HETATM 227 C17 ST F 1 5.103 -3.158 2.252 1.00 0.00 C +HETATM 228 H7R ST F 1 5.709 -3.483 3.062 1.00 0.00 H +HETATM 229 H7S ST F 1 4.249 -3.849 2.151 1.00 0.00 H +HETATM 230 C16 ST F 1 5.953 -2.892 0.985 1.00 0.00 C +HETATM 231 H6R ST F 1 6.843 -2.314 1.164 1.00 0.00 H +HETATM 232 H6S ST F 1 5.470 -2.193 0.300 1.00 0.00 H +HETATM 233 C15 ST F 1 6.524 -4.123 0.329 1.00 0.00 C +HETATM 234 H5R ST F 1 7.639 -4.118 0.249 1.00 0.00 H +HETATM 235 H5S ST F 1 6.220 -5.021 0.890 1.00 0.00 H +HETATM 236 C14 ST F 1 6.083 -4.239 -1.128 1.00 0.00 C +HETATM 237 H4R ST F 1 6.636 -5.109 -1.590 1.00 0.00 H +HETATM 238 H4S ST F 1 6.466 -3.341 -1.706 1.00 0.00 H +HETATM 239 C13 ST F 1 4.514 -4.429 -1.336 1.00 0.00 C +HETATM 240 H3R ST F 1 4.098 -3.466 -1.192 1.00 0.00 H +HETATM 241 H3S ST F 1 4.250 -5.081 -0.527 1.00 0.00 H +HETATM 242 C12 ST F 1 4.157 -5.162 -2.643 1.00 0.00 C +HETATM 243 H2R ST F 1 4.796 -5.964 -2.868 1.00 0.00 H +HETATM 244 H2S ST F 1 3.181 -5.642 -2.412 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 4 -HETATM 1 H12T LAL A 1 -3.339 3.937 -2.029 1.00 0.00 H -HETATM 2 C112 LAL A 1 -4.353 3.766 -2.357 1.00 0.00 C -HETATM 3 H12R LAL A 1 -4.852 4.710 -2.454 1.00 0.00 H -HETATM 4 H12S LAL A 1 -4.989 3.164 -1.700 1.00 0.00 H -HETATM 5 C111 LAL A 1 -4.353 3.289 -3.811 1.00 0.00 C -HETATM 6 H11R LAL A 1 -3.786 4.050 -4.255 1.00 0.00 H -HETATM 7 H11S LAL A 1 -5.392 3.315 -4.151 1.00 0.00 H -HETATM 8 C110 LAL A 1 -3.795 1.857 -3.903 1.00 0.00 C -HETATM 9 H10R LAL A 1 -2.850 1.831 -3.414 1.00 0.00 H -HETATM 10 H10S LAL A 1 -3.665 1.633 -5.026 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.749 0.804 -3.371 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.766 0.979 -3.680 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.987 0.797 -2.352 1.00 0.00 H -HETATM 14 C18 LAL A 1 -4.284 -0.731 -3.523 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.023 -1.281 -2.992 1.00 0.00 H -HETATM 16 H8S LAL A 1 -4.472 -0.895 -4.549 1.00 0.00 H -HETATM 17 C17 LAL A 1 -2.811 -0.874 -2.972 1.00 0.00 C -HETATM 18 H7R LAL A 1 -2.750 -0.739 -1.899 1.00 0.00 H -HETATM 19 H7S LAL A 1 -2.290 -0.154 -3.550 1.00 0.00 H -HETATM 20 C16 LAL A 1 -2.207 -2.291 -3.245 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.711 -2.734 -4.236 1.00 0.00 H -HETATM 22 H6S LAL A 1 -1.124 -2.266 -3.403 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.580 -3.232 -2.055 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.688 -3.108 -1.923 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.224 -2.791 -1.109 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.033 -4.650 -2.242 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.002 -4.877 -3.333 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.960 -4.624 -2.171 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.517 -5.676 -1.325 1.00 0.00 C -HETATM 30 H3R LAL A 1 -3.501 -6.126 -1.416 1.00 0.00 H -HETATM 31 H3S LAL A 1 -1.878 -6.500 -1.512 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.199 -5.257 0.143 1.00 0.00 C -HETATM 33 H2R LAL A 1 -1.795 -6.139 0.648 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.438 -4.470 0.258 1.00 0.00 H +HETATM 1 H12T LAL A 1 -0.665 0.821 -0.944 1.00 0.00 H +HETATM 2 C112 LAL A 1 -1.663 0.443 -0.667 1.00 0.00 C +HETATM 3 H12R LAL A 1 -1.732 0.341 0.457 1.00 0.00 H +HETATM 4 H12S LAL A 1 -1.740 -0.482 -1.220 1.00 0.00 H +HETATM 5 C111 LAL A 1 -2.614 1.453 -1.180 1.00 0.00 C +HETATM 6 H11R LAL A 1 -2.512 1.473 -2.314 1.00 0.00 H +HETATM 7 H11S LAL A 1 -2.206 2.394 -0.765 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.028 1.302 -0.691 1.00 0.00 C +HETATM 9 H10R LAL A 1 -4.058 1.049 0.393 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.501 0.488 -1.246 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.793 2.579 -0.969 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.629 2.259 -1.592 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.280 3.282 -1.663 1.00 0.00 H +HETATM 14 C18 LAL A 1 -5.230 3.418 0.322 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.725 2.679 0.950 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.902 4.146 0.039 1.00 0.00 H +HETATM 17 C17 LAL A 1 -4.056 4.016 1.028 1.00 0.00 C +HETATM 18 H7R LAL A 1 -4.387 4.894 1.624 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.490 4.536 0.266 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.254 3.128 1.951 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.467 3.745 2.401 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.647 2.430 1.378 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.969 2.230 3.015 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.241 1.776 3.633 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.642 1.509 2.584 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.755 3.118 4.075 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.024 3.626 4.658 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.417 3.939 3.585 1.00 0.00 H +HETATM 29 C13 LAL A 1 -5.721 2.372 5.008 1.00 0.00 C +HETATM 30 H3R LAL A 1 -6.205 2.958 5.807 1.00 0.00 H +HETATM 31 H3S LAL A 1 -6.485 2.127 4.330 1.00 0.00 H +HETATM 32 C12 LAL A 1 -5.178 1.244 5.870 1.00 0.00 C +HETATM 33 H2R LAL A 1 -5.913 1.016 6.670 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.060 0.341 5.298 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.446 -5.005 0.922 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.786 -5.654 1.902 1.00 0.00 O -HETATM 38 O11 PC B 1 -4.108 -3.984 0.371 1.00 0.00 O -HETATM 39 C1 PC B 1 -5.172 -3.192 1.062 1.00 0.00 C -HETATM 40 HR PC B 1 -5.550 -2.449 0.273 1.00 0.00 H -HETATM 41 HS PC B 1 -6.011 -3.814 1.387 1.00 0.00 H -HETATM 42 C2 PC B 1 -4.522 -2.500 2.349 1.00 0.00 C -HETATM 43 HX PC B 1 -4.247 -3.340 2.931 1.00 0.00 H -HETATM 44 C3 PC B 1 -5.400 -1.655 3.319 1.00 0.00 C -HETATM 45 HA PC B 1 -6.406 -1.997 3.211 1.00 0.00 H -HETATM 46 HB PC B 1 -5.436 -0.613 3.100 1.00 0.00 H -HETATM 47 O31 PC B 1 -4.877 -1.915 4.601 1.00 0.00 O -HETATM 48 P31 PC B 1 -5.345 -0.979 5.751 1.00 0.00 P -HETATM 49 O32 PC B 1 -4.572 0.348 5.382 1.00 0.00 O -HETATM 50 C31 PC B 1 -3.814 1.047 6.381 1.00 0.00 C -HETATM 51 H1A PC B 1 -3.682 2.054 5.893 1.00 0.00 H -HETATM 52 H1B PC B 1 -4.450 1.047 7.225 1.00 0.00 H -HETATM 53 C32 PC B 1 -2.449 0.485 6.578 1.00 0.00 C -HETATM 54 H2A PC B 1 -2.608 -0.512 6.904 1.00 0.00 H -HETATM 55 H2B PC B 1 -1.898 1.148 7.280 1.00 0.00 H -HETATM 56 N31 PC B 1 -1.547 0.214 5.409 1.00 0.00 N -HETATM 57 C33 PC B 1 -0.195 0.004 5.902 1.00 0.00 C -HETATM 58 H3A PC B 1 0.521 0.081 5.041 1.00 0.00 H -HETATM 59 H3B PC B 1 0.037 0.768 6.712 1.00 0.00 H -HETATM 60 H3C PC B 1 -0.079 -1.014 6.132 1.00 0.00 H -HETATM 61 C34 PC B 1 -2.007 -0.858 4.422 1.00 0.00 C -HETATM 62 H4A PC B 1 -1.316 -0.855 3.598 1.00 0.00 H -HETATM 63 H4B PC B 1 -3.016 -0.588 4.128 1.00 0.00 H -HETATM 64 H4C PC B 1 -1.984 -1.737 5.057 1.00 0.00 H -HETATM 65 C35 PC B 1 -1.452 1.464 4.643 1.00 0.00 C -HETATM 66 H5A PC B 1 -0.786 2.184 5.219 1.00 0.00 H -HETATM 67 H5B PC B 1 -2.500 1.788 4.460 1.00 0.00 H -HETATM 68 H5C PC B 1 -1.015 1.270 3.674 1.00 0.00 H -HETATM 69 O33 PC B 1 -6.798 -0.921 5.691 1.00 0.00 O -HETATM 70 O34 PC B 1 -4.679 -1.582 6.878 1.00 0.00 O -HETATM 71 O21 PC B 1 -3.180 -1.952 2.045 1.00 0.00 O -HETATM 72 C21 PC B 1 -2.934 -0.842 1.325 1.00 0.00 C -HETATM 73 O22 PC B 1 -1.786 -0.466 1.212 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.872 1.702 6.492 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.768 2.480 7.385 1.00 0.00 O +HETATM 38 O11 PC B 1 -2.793 1.171 5.973 1.00 0.00 O +HETATM 39 C1 PC B 1 -1.477 1.747 6.374 1.00 0.00 C +HETATM 40 HR PC B 1 -1.458 2.806 6.423 1.00 0.00 H +HETATM 41 HS PC B 1 -1.107 1.307 7.339 1.00 0.00 H +HETATM 42 C2 PC B 1 -0.327 1.390 5.374 1.00 0.00 C +HETATM 43 HX PC B 1 0.612 1.747 5.819 1.00 0.00 H +HETATM 44 C3 PC B 1 -0.727 2.232 4.119 1.00 0.00 C +HETATM 45 HA PC B 1 -1.479 2.993 4.368 1.00 0.00 H +HETATM 46 HB PC B 1 -1.057 1.558 3.329 1.00 0.00 H +HETATM 47 O31 PC B 1 0.463 3.022 3.900 1.00 0.00 O +HETATM 48 P31 PC B 1 0.811 3.414 2.410 1.00 0.00 P +HETATM 49 O32 PC B 1 0.126 4.836 2.220 1.00 0.00 O +HETATM 50 C31 PC B 1 0.492 5.546 1.084 1.00 0.00 C +HETATM 51 H1A PC B 1 1.554 5.901 1.119 1.00 0.00 H +HETATM 52 H1B PC B 1 0.015 6.526 1.180 1.00 0.00 H +HETATM 53 C32 PC B 1 0.017 4.989 -0.220 1.00 0.00 C +HETATM 54 H2A PC B 1 -0.504 5.805 -0.761 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.669 4.253 0.026 1.00 0.00 H +HETATM 56 N31 PC B 1 0.960 4.294 -1.255 1.00 0.00 N +HETATM 57 C33 PC B 1 0.436 2.942 -1.476 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.601 2.999 -1.886 1.00 0.00 H +HETATM 59 H3B PC B 1 0.517 2.410 -0.554 1.00 0.00 H +HETATM 60 H3C PC B 1 1.129 2.395 -2.170 1.00 0.00 H +HETATM 61 C34 PC B 1 1.012 5.032 -2.493 1.00 0.00 C +HETATM 62 H4A PC B 1 1.503 5.945 -2.277 1.00 0.00 H +HETATM 63 H4B PC B 1 0.021 5.178 -2.918 1.00 0.00 H +HETATM 64 H4C PC B 1 1.606 4.346 -3.210 1.00 0.00 H +HETATM 65 C35 PC B 1 2.359 4.267 -0.769 1.00 0.00 C +HETATM 66 H5A PC B 1 2.666 5.244 -0.477 1.00 0.00 H +HETATM 67 H5B PC B 1 2.939 3.978 -1.634 1.00 0.00 H +HETATM 68 H5C PC B 1 2.462 3.663 0.118 1.00 0.00 H +HETATM 69 O33 PC B 1 0.055 2.424 1.619 1.00 0.00 O +HETATM 70 O34 PC B 1 2.222 3.479 2.124 1.00 0.00 O +HETATM 71 O21 PC B 1 -0.368 -0.101 5.103 1.00 0.00 O +HETATM 72 C21 PC B 1 0.531 -0.653 4.263 1.00 0.00 C +HETATM 73 O22 PC B 1 1.444 -0.034 3.692 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 4.100 2.119 6.580 1.00 0.00 H -HETATM 76 C114 MY C 1 3.842 2.421 5.635 1.00 0.00 C -HETATM 77 H14R MY C 1 3.492 1.527 5.084 1.00 0.00 H -HETATM 78 H14S MY C 1 4.758 2.604 5.131 1.00 0.00 H -HETATM 79 C113 MY C 1 2.791 3.588 5.741 1.00 0.00 C -HETATM 80 H13R MY C 1 3.195 4.410 6.279 1.00 0.00 H -HETATM 81 H13S MY C 1 1.877 3.320 6.272 1.00 0.00 H -HETATM 82 C112 MY C 1 2.380 4.369 4.435 1.00 0.00 C -HETATM 83 H12R MY C 1 3.162 5.043 4.138 1.00 0.00 H -HETATM 84 H12S MY C 1 1.550 5.103 4.531 1.00 0.00 H -HETATM 85 C111 MY C 1 2.226 3.396 3.252 1.00 0.00 C -HETATM 86 H11R MY C 1 1.493 2.623 3.499 1.00 0.00 H -HETATM 87 H11S MY C 1 3.210 2.884 3.245 1.00 0.00 H -HETATM 88 C110 MY C 1 1.988 4.027 1.893 1.00 0.00 C -HETATM 89 H10R MY C 1 1.842 3.200 1.236 1.00 0.00 H -HETATM 90 H10S MY C 1 2.929 4.587 1.646 1.00 0.00 H -HETATM 91 C19 MY C 1 0.770 4.936 1.720 1.00 0.00 C -HETATM 92 H9R MY C 1 0.481 5.014 0.647 1.00 0.00 H -HETATM 93 H9S MY C 1 0.834 5.937 2.121 1.00 0.00 H -HETATM 94 C18 MY C 1 -0.474 4.366 2.382 1.00 0.00 C -HETATM 95 H8R MY C 1 -0.490 4.723 3.344 1.00 0.00 H -HETATM 96 H8S MY C 1 -0.535 3.273 2.391 1.00 0.00 H -HETATM 97 C17 MY C 1 -1.752 4.885 1.872 1.00 0.00 C -HETATM 98 H7R MY C 1 -1.875 6.018 2.039 1.00 0.00 H -HETATM 99 H7S MY C 1 -1.717 4.900 0.779 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.045 4.241 2.428 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.663 5.090 2.737 1.00 0.00 H -HETATM 102 H6S MY C 1 -2.680 3.902 3.372 1.00 0.00 H -HETATM 103 C15 MY C 1 -3.654 3.153 1.491 1.00 0.00 C -HETATM 104 H5R MY C 1 -4.103 3.734 0.632 1.00 0.00 H -HETATM 105 H5S MY C 1 -4.463 2.688 2.079 1.00 0.00 H -HETATM 106 C14 MY C 1 -2.673 2.233 0.864 1.00 0.00 C -HETATM 107 H4R MY C 1 -1.898 2.681 0.246 1.00 0.00 H -HETATM 108 H4S MY C 1 -2.173 1.711 1.729 1.00 0.00 H -HETATM 109 C13 MY C 1 -3.440 1.162 0.022 1.00 0.00 C -HETATM 110 H3R MY C 1 -2.842 0.916 -0.804 1.00 0.00 H -HETATM 111 H3S MY C 1 -4.283 1.517 -0.353 1.00 0.00 H -HETATM 112 C12 MY C 1 -4.041 0.003 0.794 1.00 0.00 C -HETATM 113 H2R MY C 1 -4.628 0.430 1.646 1.00 0.00 H -HETATM 114 H2S MY C 1 -4.601 -0.478 0.067 1.00 0.00 H +HETATM 75 H14T MY C 1 0.822 -4.743 -3.410 1.00 0.00 H +HETATM 76 C114 MY C 1 0.325 -5.567 -3.864 1.00 0.00 C +HETATM 77 H14R MY C 1 1.056 -6.317 -4.256 1.00 0.00 H +HETATM 78 H14S MY C 1 -0.117 -5.103 -4.790 1.00 0.00 H +HETATM 79 C113 MY C 1 -0.776 -6.127 -2.960 1.00 0.00 C +HETATM 80 H13R MY C 1 -0.333 -6.399 -2.028 1.00 0.00 H +HETATM 81 H13S MY C 1 -1.201 -7.068 -3.268 1.00 0.00 H +HETATM 82 C112 MY C 1 -1.851 -5.117 -2.672 1.00 0.00 C +HETATM 83 H12R MY C 1 -2.439 -4.838 -3.549 1.00 0.00 H +HETATM 84 H12S MY C 1 -1.417 -4.148 -2.252 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.786 -5.764 -1.756 1.00 0.00 C +HETATM 86 H11R MY C 1 -2.261 -5.926 -0.784 1.00 0.00 H +HETATM 87 H11S MY C 1 -3.053 -6.727 -2.147 1.00 0.00 H +HETATM 88 C110 MY C 1 -4.084 -4.899 -1.614 1.00 0.00 C +HETATM 89 H10R MY C 1 -4.702 -5.038 -2.478 1.00 0.00 H +HETATM 90 H10S MY C 1 -3.802 -3.804 -1.690 1.00 0.00 H +HETATM 91 C19 MY C 1 -4.820 -5.112 -0.298 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.132 -5.451 0.465 1.00 0.00 H +HETATM 93 H9S MY C 1 -5.671 -5.854 -0.340 1.00 0.00 H +HETATM 94 C18 MY C 1 -5.422 -3.818 0.185 1.00 0.00 C +HETATM 95 H8R MY C 1 -6.395 -4.040 0.592 1.00 0.00 H +HETATM 96 H8S MY C 1 -5.533 -3.134 -0.740 1.00 0.00 H +HETATM 97 C17 MY C 1 -4.571 -3.034 1.244 1.00 0.00 C +HETATM 98 H7R MY C 1 -4.250 -3.713 2.072 1.00 0.00 H +HETATM 99 H7S MY C 1 -5.205 -2.286 1.603 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.379 -2.296 0.682 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.132 -1.396 1.277 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.526 -1.934 -0.311 1.00 0.00 H +HETATM 103 C15 MY C 1 -2.069 -3.087 0.692 1.00 0.00 C +HETATM 104 H5R MY C 1 -1.411 -2.517 -0.029 1.00 0.00 H +HETATM 105 H5S MY C 1 -2.331 -4.050 0.344 1.00 0.00 H +HETATM 106 C14 MY C 1 -1.332 -3.140 1.994 1.00 0.00 C +HETATM 107 H4R MY C 1 -0.506 -3.853 1.972 1.00 0.00 H +HETATM 108 H4S MY C 1 -1.955 -3.624 2.769 1.00 0.00 H +HETATM 109 C13 MY C 1 -0.607 -1.891 2.469 1.00 0.00 C +HETATM 110 H3R MY C 1 -1.309 -1.087 2.463 1.00 0.00 H +HETATM 111 H3S MY C 1 0.307 -1.683 1.844 1.00 0.00 H +HETATM 112 C12 MY C 1 0.069 -2.018 3.828 1.00 0.00 C +HETATM 113 H2R MY C 1 0.926 -2.666 3.816 1.00 0.00 H +HETATM 114 H2S MY C 1 -0.448 -2.480 4.559 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -2.350 -0.086 -6.866 1.00 0.00 C -HETATM 117 H16R PA D 1 -2.095 -0.561 -5.947 1.00 0.00 H -HETATM 118 H16S PA D 1 -2.463 -0.986 -7.466 1.00 0.00 H -HETATM 119 H16T PA D 1 -3.277 0.453 -6.714 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.152 0.825 -7.373 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.590 1.331 -8.232 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.293 0.282 -7.811 1.00 0.00 H -HETATM 123 C114 PA D 1 -0.705 1.891 -6.418 1.00 0.00 C -HETATM 124 H14R PA D 1 -0.415 1.392 -5.477 1.00 0.00 H -HETATM 125 H14S PA D 1 -1.568 2.459 -6.113 1.00 0.00 H -HETATM 126 C113 PA D 1 0.556 2.651 -6.923 1.00 0.00 C -HETATM 127 H13R PA D 1 0.472 3.728 -6.692 1.00 0.00 H -HETATM 128 H13S PA D 1 0.522 2.592 -7.961 1.00 0.00 H -HETATM 129 C112 PA D 1 1.799 2.192 -6.220 1.00 0.00 C -HETATM 130 H12R PA D 1 1.694 2.079 -5.173 1.00 0.00 H -HETATM 131 H12S PA D 1 2.534 2.941 -6.364 1.00 0.00 H -HETATM 132 C111 PA D 1 2.413 0.879 -6.791 1.00 0.00 C -HETATM 133 H11R PA D 1 3.435 1.071 -7.012 1.00 0.00 H -HETATM 134 H11S PA D 1 1.867 0.539 -7.687 1.00 0.00 H -HETATM 135 C110 PA D 1 2.339 -0.285 -5.748 1.00 0.00 C -HETATM 136 H10R PA D 1 1.275 -0.487 -5.573 1.00 0.00 H -HETATM 137 H10S PA D 1 2.777 0.117 -4.839 1.00 0.00 H -HETATM 138 C19 PA D 1 3.014 -1.524 -6.209 1.00 0.00 C -HETATM 139 H9R PA D 1 3.965 -1.211 -6.577 1.00 0.00 H -HETATM 140 H9S PA D 1 2.463 -1.925 -7.078 1.00 0.00 H -HETATM 141 C18 PA D 1 3.154 -2.639 -5.145 1.00 0.00 C -HETATM 142 H8R PA D 1 3.311 -2.000 -4.243 1.00 0.00 H -HETATM 143 H8S PA D 1 4.070 -3.269 -5.201 1.00 0.00 H -HETATM 144 C17 PA D 1 1.960 -3.612 -4.930 1.00 0.00 C -HETATM 145 H7R PA D 1 1.774 -3.962 -5.866 1.00 0.00 H -HETATM 146 H7S PA D 1 1.042 -3.001 -4.706 1.00 0.00 H -HETATM 147 C16 PA D 1 2.059 -4.645 -3.857 1.00 0.00 C -HETATM 148 H6R PA D 1 2.868 -5.374 -3.985 1.00 0.00 H -HETATM 149 H6S PA D 1 1.232 -5.294 -3.780 1.00 0.00 H -HETATM 150 C15 PA D 1 2.116 -4.190 -2.378 1.00 0.00 C -HETATM 151 H5R PA D 1 1.117 -3.772 -2.156 1.00 0.00 H -HETATM 152 H5S PA D 1 2.803 -3.378 -2.263 1.00 0.00 H -HETATM 153 C14 PA D 1 2.380 -5.353 -1.399 1.00 0.00 C -HETATM 154 H4R PA D 1 3.301 -5.988 -1.596 1.00 0.00 H -HETATM 155 H4S PA D 1 1.584 -6.153 -1.263 1.00 0.00 H -HETATM 156 C13 PA D 1 2.521 -4.706 -0.069 1.00 0.00 C -HETATM 157 H3R PA D 1 2.328 -5.503 0.637 1.00 0.00 H -HETATM 158 H3S PA D 1 1.801 -3.984 0.164 1.00 0.00 H -HETATM 159 C12 PA D 1 3.964 -4.220 0.224 1.00 0.00 C -HETATM 160 H2R PA D 1 4.665 -5.046 0.219 1.00 0.00 H -HETATM 161 H2S PA D 1 4.207 -3.478 -0.548 1.00 0.00 H +HETATM 116 C116 PA D 1 -1.258 -1.251 -5.594 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.987 -1.623 -6.328 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.271 -1.458 -6.029 1.00 0.00 H +HETATM 119 H16T PA D 1 -1.386 -0.187 -5.502 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.380 -1.834 -4.248 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.147 -2.882 -4.318 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.581 -1.392 -3.726 1.00 0.00 H +HETATM 123 C114 PA D 1 -2.736 -1.608 -3.563 1.00 0.00 C +HETATM 124 H14R PA D 1 -2.694 -1.981 -2.492 1.00 0.00 H +HETATM 125 H14S PA D 1 -3.001 -0.492 -3.574 1.00 0.00 H +HETATM 126 C113 PA D 1 -3.895 -2.227 -4.255 1.00 0.00 C +HETATM 127 H13R PA D 1 -3.824 -3.303 -4.093 1.00 0.00 H +HETATM 128 H13S PA D 1 -3.719 -2.098 -5.322 1.00 0.00 H +HETATM 129 C112 PA D 1 -5.255 -1.654 -3.758 1.00 0.00 C +HETATM 130 H12R PA D 1 -5.988 -2.252 -4.263 1.00 0.00 H +HETATM 131 H12S PA D 1 -5.396 -2.008 -2.683 1.00 0.00 H +HETATM 132 C111 PA D 1 -5.596 -0.161 -3.955 1.00 0.00 C +HETATM 133 H11R PA D 1 -5.070 0.362 -3.163 1.00 0.00 H +HETATM 134 H11S PA D 1 -6.707 -0.186 -3.817 1.00 0.00 H +HETATM 135 C110 PA D 1 -5.158 0.415 -5.317 1.00 0.00 C +HETATM 136 H10R PA D 1 -4.111 0.164 -5.447 1.00 0.00 H +HETATM 137 H10S PA D 1 -5.672 -0.076 -6.163 1.00 0.00 H +HETATM 138 C19 PA D 1 -5.286 1.950 -5.465 1.00 0.00 C +HETATM 139 H9R PA D 1 -5.784 2.328 -4.516 1.00 0.00 H +HETATM 140 H9S PA D 1 -6.008 2.115 -6.250 1.00 0.00 H +HETATM 141 C18 PA D 1 -4.033 2.720 -5.691 1.00 0.00 C +HETATM 142 H8R PA D 1 -4.126 3.796 -5.936 1.00 0.00 H +HETATM 143 H8S PA D 1 -3.543 2.335 -6.594 1.00 0.00 H +HETATM 144 C17 PA D 1 -3.053 2.549 -4.525 1.00 0.00 C +HETATM 145 H7R PA D 1 -2.982 1.472 -4.350 1.00 0.00 H +HETATM 146 H7S PA D 1 -3.537 2.870 -3.606 1.00 0.00 H +HETATM 147 C16 PA D 1 -1.704 3.131 -4.689 1.00 0.00 C +HETATM 148 H6R PA D 1 -1.158 2.890 -3.791 1.00 0.00 H +HETATM 149 H6S PA D 1 -1.924 4.180 -4.667 1.00 0.00 H +HETATM 150 C15 PA D 1 -0.913 2.776 -5.962 1.00 0.00 C +HETATM 151 H5R PA D 1 -1.405 3.243 -6.743 1.00 0.00 H +HETATM 152 H5S PA D 1 -0.846 1.701 -6.077 1.00 0.00 H +HETATM 153 C14 PA D 1 0.474 3.347 -5.969 1.00 0.00 C +HETATM 154 H4R PA D 1 0.588 4.361 -5.717 1.00 0.00 H +HETATM 155 H4S PA D 1 0.860 3.369 -7.062 1.00 0.00 H +HETATM 156 C13 PA D 1 1.432 2.415 -5.137 1.00 0.00 C +HETATM 157 H3R PA D 1 1.208 2.492 -4.108 1.00 0.00 H +HETATM 158 H3S PA D 1 1.309 1.378 -5.392 1.00 0.00 H +HETATM 159 C12 PA D 1 2.897 2.797 -5.263 1.00 0.00 C +HETATM 160 H2R PA D 1 3.019 3.803 -4.877 1.00 0.00 H +HETATM 161 H2S PA D 1 3.405 2.747 -6.252 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.900 -3.564 1.637 1.00 0.00 C -HETATM 164 O12 PE E 1 4.391 -2.472 1.976 1.00 0.00 O -HETATM 165 O11 PE E 1 3.245 -4.300 2.582 1.00 0.00 O -HETATM 166 C1 PE E 1 2.596 -3.731 3.744 1.00 0.00 C -HETATM 167 HR PE E 1 2.415 -4.614 4.408 1.00 0.00 H -HETATM 168 HS PE E 1 3.314 -3.070 4.282 1.00 0.00 H -HETATM 169 C2 PE E 1 1.343 -2.995 3.432 1.00 0.00 C -HETATM 170 HX PE E 1 0.979 -2.581 4.325 1.00 0.00 H -HETATM 171 C3 PE E 1 0.246 -3.999 2.963 1.00 0.00 C -HETATM 172 HA PE E 1 0.598 -4.704 2.189 1.00 0.00 H -HETATM 173 HB PE E 1 -0.673 -3.527 2.561 1.00 0.00 H -HETATM 174 O31 PE E 1 -0.077 -4.780 4.109 1.00 0.00 O -HETATM 175 P31 PE E 1 -1.237 -4.214 5.059 1.00 0.00 P -HETATM 176 O32 PE E 1 -1.720 -5.482 5.946 1.00 0.00 O -HETATM 177 C31 PE E 1 -2.748 -6.358 5.472 1.00 0.00 C -HETATM 178 H1A PE E 1 -2.553 -7.355 5.901 1.00 0.00 H -HETATM 179 H1B PE E 1 -2.712 -6.428 4.359 1.00 0.00 H -HETATM 180 C32 PE E 1 -4.098 -5.804 5.962 1.00 0.00 C -HETATM 181 H2A PE E 1 -4.867 -6.162 5.233 1.00 0.00 H -HETATM 182 H2B PE E 1 -4.276 -6.211 6.994 1.00 0.00 H -HETATM 183 N31 PE E 1 -4.246 -4.271 6.126 1.00 0.00 N -HETATM 184 HN1A PE E 1 -3.524 -3.900 6.785 1.00 0.00 H -HETATM 185 HN1B PE E 1 -4.103 -3.837 5.224 1.00 0.00 H -HETATM 186 HN1C PE E 1 -5.135 -3.770 6.381 1.00 0.00 H -HETATM 187 O33 PE E 1 -2.426 -3.899 4.229 1.00 0.00 O -HETATM 188 O34 PE E 1 -0.626 -3.204 5.978 1.00 0.00 O -HETATM 189 O21 PE E 1 1.509 -2.056 2.381 1.00 0.00 O -HETATM 190 C21 PE E 1 2.074 -0.893 2.705 1.00 0.00 C -HETATM 191 O22 PE E 1 2.219 -0.537 3.862 1.00 0.00 O +HETATM 163 C11 PE E 1 3.655 1.856 -4.392 1.00 0.00 C +HETATM 164 O12 PE E 1 4.121 2.254 -3.345 1.00 0.00 O +HETATM 165 O11 PE E 1 3.752 0.565 -4.792 1.00 0.00 O +HETATM 166 C1 PE E 1 4.330 -0.462 -3.978 1.00 0.00 C +HETATM 167 HR PE E 1 5.421 -0.456 -4.028 1.00 0.00 H +HETATM 168 HS PE E 1 4.010 -0.217 -2.971 1.00 0.00 H +HETATM 169 C2 PE E 1 3.717 -1.831 -4.330 1.00 0.00 C +HETATM 170 HX PE E 1 3.967 -2.094 -5.369 1.00 0.00 H +HETATM 171 C3 PE E 1 2.200 -1.816 -4.114 1.00 0.00 C +HETATM 172 HA PE E 1 1.688 -2.566 -4.632 1.00 0.00 H +HETATM 173 HB PE E 1 1.759 -0.865 -4.391 1.00 0.00 H +HETATM 174 O31 PE E 1 1.911 -2.127 -2.780 1.00 0.00 O +HETATM 175 P31 PE E 1 1.889 -0.973 -1.599 1.00 0.00 P +HETATM 176 O32 PE E 1 3.295 -1.022 -0.822 1.00 0.00 O +HETATM 177 C31 PE E 1 3.963 0.133 -0.369 1.00 0.00 C +HETATM 178 H1A PE E 1 4.602 0.661 -1.184 1.00 0.00 H +HETATM 179 H1B PE E 1 4.645 -0.074 0.413 1.00 0.00 H +HETATM 180 C32 PE E 1 2.977 1.146 0.249 1.00 0.00 C +HETATM 181 H2A PE E 1 3.419 1.966 0.948 1.00 0.00 H +HETATM 182 H2B PE E 1 2.556 1.686 -0.595 1.00 0.00 H +HETATM 183 N31 PE E 1 1.939 0.473 1.103 1.00 0.00 N +HETATM 184 HN1A PE E 1 2.198 0.199 2.079 1.00 0.00 H +HETATM 185 HN1B PE E 1 1.127 1.205 1.274 1.00 0.00 H +HETATM 186 HN1C PE E 1 1.547 -0.382 0.656 1.00 0.00 H +HETATM 187 O33 PE E 1 0.820 -1.323 -0.598 1.00 0.00 O +HETATM 188 O34 PE E 1 1.837 0.349 -2.213 1.00 0.00 O +HETATM 189 O21 PE E 1 4.290 -2.833 -3.488 1.00 0.00 O +HETATM 190 C21 PE E 1 3.889 -4.075 -3.864 1.00 0.00 C +HETATM 191 O22 PE E 1 3.526 -4.401 -4.969 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 5.486 -1.038 -2.121 1.00 0.00 C -HETATM 194 H18R ST F 1 6.428 -1.187 -2.702 1.00 0.00 H -HETATM 195 H18S ST F 1 4.886 -0.235 -2.567 1.00 0.00 H -HETATM 196 H18T ST F 1 4.846 -1.922 -2.290 1.00 0.00 H -HETATM 197 C117 ST F 1 5.790 -0.776 -0.678 1.00 0.00 C -HETATM 198 H17R ST F 1 6.827 -1.088 -0.446 1.00 0.00 H -HETATM 199 H17S ST F 1 5.077 -1.412 -0.137 1.00 0.00 H -HETATM 200 C116 ST F 1 5.517 0.561 -0.038 1.00 0.00 C -HETATM 201 H16R ST F 1 5.468 0.378 1.029 1.00 0.00 H -HETATM 202 H16S ST F 1 4.600 0.985 -0.318 1.00 0.00 H -HETATM 203 C115 ST F 1 6.526 1.615 -0.300 1.00 0.00 C -HETATM 204 H15R ST F 1 7.419 1.150 0.055 1.00 0.00 H -HETATM 205 H15S ST F 1 6.430 2.384 0.467 1.00 0.00 H -HETATM 206 C114 ST F 1 6.526 2.327 -1.690 1.00 0.00 C -HETATM 207 H14R ST F 1 6.923 1.599 -2.444 1.00 0.00 H -HETATM 208 H14S ST F 1 7.211 3.149 -1.615 1.00 0.00 H -HETATM 209 C113 ST F 1 5.178 2.781 -2.123 1.00 0.00 C -HETATM 210 H13R ST F 1 5.263 3.094 -3.131 1.00 0.00 H -HETATM 211 H13S ST F 1 4.510 1.891 -2.209 1.00 0.00 H -HETATM 212 C112 ST F 1 4.406 3.809 -1.257 1.00 0.00 C -HETATM 213 H12R ST F 1 5.085 4.470 -0.805 1.00 0.00 H -HETATM 214 H12S ST F 1 3.984 3.298 -0.443 1.00 0.00 H -HETATM 215 C111 ST F 1 3.556 4.787 -2.115 1.00 0.00 C -HETATM 216 H11R ST F 1 4.161 5.286 -2.888 1.00 0.00 H -HETATM 217 H11S ST F 1 3.264 5.630 -1.553 1.00 0.00 H -HETATM 218 C110 ST F 1 2.270 4.207 -2.775 1.00 0.00 C -HETATM 219 H10R ST F 1 2.434 3.652 -3.709 1.00 0.00 H -HETATM 220 H10S ST F 1 1.606 5.001 -3.080 1.00 0.00 H -HETATM 221 C19 ST F 1 1.502 3.224 -1.927 1.00 0.00 C -HETATM 222 H9R ST F 1 1.442 3.514 -0.915 1.00 0.00 H -HETATM 223 H9S ST F 1 2.100 2.330 -1.849 1.00 0.00 H -HETATM 224 C18 ST F 1 0.144 2.893 -2.476 1.00 0.00 C -HETATM 225 H8R ST F 1 0.051 3.016 -3.486 1.00 0.00 H -HETATM 226 H8S ST F 1 -0.520 3.635 -2.077 1.00 0.00 H -HETATM 227 C17 ST F 1 -0.271 1.490 -1.971 1.00 0.00 C -HETATM 228 H7R ST F 1 -1.325 1.470 -2.184 1.00 0.00 H -HETATM 229 H7S ST F 1 -0.264 1.471 -0.907 1.00 0.00 H -HETATM 230 C16 ST F 1 0.439 0.329 -2.703 1.00 0.00 C -HETATM 231 H6R ST F 1 0.847 0.659 -3.615 1.00 0.00 H -HETATM 232 H6S ST F 1 -0.113 -0.487 -3.225 1.00 0.00 H -HETATM 233 C15 ST F 1 1.546 -0.354 -2.050 1.00 0.00 C -HETATM 234 H5R ST F 1 2.352 0.373 -2.086 1.00 0.00 H -HETATM 235 H5S ST F 1 1.891 -1.221 -2.733 1.00 0.00 H -HETATM 236 C14 ST F 1 1.275 -0.967 -0.612 1.00 0.00 C -HETATM 237 H4R ST F 1 1.876 -1.839 -0.484 1.00 0.00 H -HETATM 238 H4S ST F 1 0.279 -1.225 -0.562 1.00 0.00 H -HETATM 239 C13 ST F 1 1.450 0.056 0.496 1.00 0.00 C -HETATM 240 H3R ST F 1 0.581 0.229 1.133 1.00 0.00 H -HETATM 241 H3S ST F 1 1.563 1.089 0.145 1.00 0.00 H -HETATM 242 C12 ST F 1 2.602 -0.102 1.540 1.00 0.00 C -HETATM 243 H2R ST F 1 3.107 0.870 1.878 1.00 0.00 H -HETATM 244 H2S ST F 1 3.457 -0.658 1.102 1.00 0.00 H +HETATM 193 C118 ST F 1 2.887 -1.934 7.231 1.00 0.00 C +HETATM 194 H18R ST F 1 3.903 -2.148 6.958 1.00 0.00 H +HETATM 195 H18S ST F 1 2.245 -2.638 6.761 1.00 0.00 H +HETATM 196 H18T ST F 1 2.643 -2.039 8.297 1.00 0.00 H +HETATM 197 C117 ST F 1 2.482 -0.518 6.842 1.00 0.00 C +HETATM 198 H17R ST F 1 1.445 -0.409 6.991 1.00 0.00 H +HETATM 199 H17S ST F 1 2.697 -0.405 5.782 1.00 0.00 H +HETATM 200 C116 ST F 1 3.228 0.566 7.647 1.00 0.00 C +HETATM 201 H16R ST F 1 4.319 0.416 7.624 1.00 0.00 H +HETATM 202 H16S ST F 1 2.900 0.213 8.625 1.00 0.00 H +HETATM 203 C115 ST F 1 2.982 2.037 7.420 1.00 0.00 C +HETATM 204 H15R ST F 1 3.525 2.524 8.257 1.00 0.00 H +HETATM 205 H15S ST F 1 1.909 2.283 7.603 1.00 0.00 H +HETATM 206 C114 ST F 1 3.257 2.511 6.034 1.00 0.00 C +HETATM 207 H14R ST F 1 2.562 3.285 5.761 1.00 0.00 H +HETATM 208 H14S ST F 1 2.943 1.758 5.345 1.00 0.00 H +HETATM 209 C113 ST F 1 4.710 3.061 5.700 1.00 0.00 C +HETATM 210 H13R ST F 1 5.417 2.449 6.216 1.00 0.00 H +HETATM 211 H13S ST F 1 4.872 4.044 6.089 1.00 0.00 H +HETATM 212 C112 ST F 1 4.941 3.020 4.189 1.00 0.00 C +HETATM 213 H12R ST F 1 5.644 3.776 3.882 1.00 0.00 H +HETATM 214 H12S ST F 1 4.032 3.256 3.616 1.00 0.00 H +HETATM 215 C111 ST F 1 5.511 1.698 3.594 1.00 0.00 C +HETATM 216 H11R ST F 1 6.586 1.649 4.013 1.00 0.00 H +HETATM 217 H11S ST F 1 5.670 1.839 2.499 1.00 0.00 H +HETATM 218 C110 ST F 1 4.824 0.379 3.758 1.00 0.00 C +HETATM 219 H10R ST F 1 4.655 0.111 4.780 1.00 0.00 H +HETATM 220 H10S ST F 1 3.811 0.461 3.362 1.00 0.00 H +HETATM 221 C19 ST F 1 5.452 -0.812 3.039 1.00 0.00 C +HETATM 222 H9R ST F 1 6.275 -1.166 3.608 1.00 0.00 H +HETATM 223 H9S ST F 1 5.761 -0.447 2.073 1.00 0.00 H +HETATM 224 C18 ST F 1 4.526 -2.001 2.845 1.00 0.00 C +HETATM 225 H8R ST F 1 3.981 -2.256 3.778 1.00 0.00 H +HETATM 226 H8S ST F 1 3.834 -1.563 2.114 1.00 0.00 H +HETATM 227 C17 ST F 1 5.150 -3.321 2.199 1.00 0.00 C +HETATM 228 H7R ST F 1 5.764 -3.696 2.955 1.00 0.00 H +HETATM 229 H7S ST F 1 4.344 -4.028 2.042 1.00 0.00 H +HETATM 230 C16 ST F 1 5.928 -3.092 0.925 1.00 0.00 C +HETATM 231 H6R ST F 1 6.788 -2.472 1.145 1.00 0.00 H +HETATM 232 H6S ST F 1 5.412 -2.322 0.252 1.00 0.00 H +HETATM 233 C15 ST F 1 6.429 -4.282 0.202 1.00 0.00 C +HETATM 234 H5R ST F 1 7.566 -4.194 0.105 1.00 0.00 H +HETATM 235 H5S ST F 1 6.107 -5.241 0.643 1.00 0.00 H +HETATM 236 C14 ST F 1 5.885 -4.387 -1.213 1.00 0.00 C +HETATM 237 H4R ST F 1 6.375 -5.258 -1.596 1.00 0.00 H +HETATM 238 H4S ST F 1 6.174 -3.517 -1.793 1.00 0.00 H +HETATM 239 C13 ST F 1 4.379 -4.517 -1.318 1.00 0.00 C +HETATM 240 H3R ST F 1 3.942 -3.556 -1.133 1.00 0.00 H +HETATM 241 H3S ST F 1 4.077 -5.177 -0.508 1.00 0.00 H +HETATM 242 C12 ST F 1 3.913 -5.118 -2.706 1.00 0.00 C +HETATM 243 H2R ST F 1 4.348 -6.016 -2.977 1.00 0.00 H +HETATM 244 H2S ST F 1 2.865 -5.350 -2.598 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 5 -HETATM 1 H12T LAL A 1 -3.295 3.337 -2.699 1.00 0.00 H -HETATM 2 C112 LAL A 1 -4.377 3.499 -2.725 1.00 0.00 C -HETATM 3 H12R LAL A 1 -4.593 4.513 -2.631 1.00 0.00 H -HETATM 4 H12S LAL A 1 -4.830 2.979 -1.865 1.00 0.00 H -HETATM 5 C111 LAL A 1 -4.885 2.934 -4.007 1.00 0.00 C -HETATM 6 H11R LAL A 1 -4.552 3.555 -4.784 1.00 0.00 H -HETATM 7 H11S LAL A 1 -5.939 2.943 -4.021 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.192 1.587 -4.426 1.00 0.00 C -HETATM 9 H10R LAL A 1 -3.130 1.714 -4.207 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.198 1.437 -5.465 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.717 0.359 -3.750 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.756 0.366 -4.127 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.797 0.455 -2.641 1.00 0.00 H -HETATM 14 C18 LAL A 1 -4.030 -0.930 -4.121 1.00 0.00 C -HETATM 15 H8R LAL A 1 -4.265 -1.750 -3.427 1.00 0.00 H -HETATM 16 H8S LAL A 1 -4.279 -1.145 -5.147 1.00 0.00 H -HETATM 17 C17 LAL A 1 -2.520 -0.833 -3.918 1.00 0.00 C -HETATM 18 H7R LAL A 1 -2.354 -0.465 -2.885 1.00 0.00 H -HETATM 19 H7S LAL A 1 -2.070 -0.172 -4.692 1.00 0.00 H -HETATM 20 C16 LAL A 1 -1.867 -2.264 -3.943 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.129 -2.662 -4.922 1.00 0.00 H -HETATM 22 H6S LAL A 1 -0.709 -2.181 -3.787 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.261 -3.147 -2.771 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.308 -3.277 -2.682 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.013 -2.676 -1.845 1.00 0.00 H -HETATM 26 C14 LAL A 1 -1.522 -4.494 -2.792 1.00 0.00 C -HETATM 27 H4R LAL A 1 -1.647 -4.774 -3.780 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.545 -4.295 -2.622 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.081 -5.609 -1.864 1.00 0.00 C -HETATM 30 H3R LAL A 1 -3.025 -6.061 -2.217 1.00 0.00 H -HETATM 31 H3S LAL A 1 -1.265 -6.365 -2.049 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.097 -5.338 -0.346 1.00 0.00 C -HETATM 33 H2R LAL A 1 -1.688 -6.183 0.187 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.419 -4.407 -0.179 1.00 0.00 H +HETATM 1 H12T LAL A 1 -0.711 0.525 -0.488 1.00 0.00 H +HETATM 2 C112 LAL A 1 -1.762 0.337 -0.402 1.00 0.00 C +HETATM 3 H12R LAL A 1 -1.975 0.063 0.619 1.00 0.00 H +HETATM 4 H12S LAL A 1 -1.972 -0.540 -0.887 1.00 0.00 H +HETATM 5 C111 LAL A 1 -2.688 1.504 -0.991 1.00 0.00 C +HETATM 6 H11R LAL A 1 -2.581 1.577 -2.064 1.00 0.00 H +HETATM 7 H11S LAL A 1 -2.218 2.429 -0.635 1.00 0.00 H +HETATM 8 C110 LAL A 1 -4.125 1.318 -0.554 1.00 0.00 C +HETATM 9 H10R LAL A 1 -4.205 1.019 0.525 1.00 0.00 H +HETATM 10 H10S LAL A 1 -4.609 0.499 -1.108 1.00 0.00 H +HETATM 11 C19 LAL A 1 -4.895 2.609 -0.893 1.00 0.00 C +HETATM 12 H9R LAL A 1 -5.916 2.461 -1.302 1.00 0.00 H +HETATM 13 H9S LAL A 1 -4.337 3.081 -1.722 1.00 0.00 H +HETATM 14 C18 LAL A 1 -5.130 3.557 0.280 1.00 0.00 C +HETATM 15 H8R LAL A 1 -5.860 3.059 1.024 1.00 0.00 H +HETATM 16 H8S LAL A 1 -5.699 4.366 -0.042 1.00 0.00 H +HETATM 17 C17 LAL A 1 -3.860 3.981 1.031 1.00 0.00 C +HETATM 18 H7R LAL A 1 -4.268 4.915 1.509 1.00 0.00 H +HETATM 19 H7S LAL A 1 -3.108 4.481 0.477 1.00 0.00 H +HETATM 20 C16 LAL A 1 -3.122 3.079 2.035 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.475 3.760 2.612 1.00 0.00 H +HETATM 22 H6S LAL A 1 -2.453 2.453 1.525 1.00 0.00 H +HETATM 23 C15 LAL A 1 -4.120 2.350 2.967 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.524 1.646 3.543 1.00 0.00 H +HETATM 25 H5S LAL A 1 -4.841 1.756 2.449 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.782 3.246 4.022 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.138 3.870 4.605 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.411 3.979 3.476 1.00 0.00 H +HETATM 29 C13 LAL A 1 -5.743 2.397 4.962 1.00 0.00 C +HETATM 30 H3R LAL A 1 -6.096 3.170 5.701 1.00 0.00 H +HETATM 31 H3S LAL A 1 -6.577 2.141 4.320 1.00 0.00 H +HETATM 32 C12 LAL A 1 -5.067 1.240 5.674 1.00 0.00 C +HETATM 33 H2R LAL A 1 -5.868 0.697 6.276 1.00 0.00 H +HETATM 34 H2S LAL A 1 -4.730 0.562 4.864 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.458 -4.998 0.211 1.00 0.00 C -HETATM 37 O12 PC B 1 -4.129 -5.717 0.860 1.00 0.00 O -HETATM 38 O11 PC B 1 -3.871 -3.812 -0.240 1.00 0.00 O -HETATM 39 C1 PC B 1 -4.922 -3.182 0.538 1.00 0.00 C -HETATM 40 HR PC B 1 -5.279 -2.339 -0.093 1.00 0.00 H -HETATM 41 HS PC B 1 -5.812 -3.842 0.625 1.00 0.00 H -HETATM 42 C2 PC B 1 -4.418 -2.762 1.946 1.00 0.00 C -HETATM 43 HX PC B 1 -4.120 -3.615 2.487 1.00 0.00 H -HETATM 44 C3 PC B 1 -5.491 -2.031 2.869 1.00 0.00 C -HETATM 45 HA PC B 1 -6.257 -2.772 3.125 1.00 0.00 H -HETATM 46 HB PC B 1 -6.106 -1.285 2.334 1.00 0.00 H -HETATM 47 O31 PC B 1 -4.823 -1.504 4.052 1.00 0.00 O -HETATM 48 P31 PC B 1 -5.401 -0.330 4.927 1.00 0.00 P -HETATM 49 O32 PC B 1 -4.374 0.708 4.535 1.00 0.00 O -HETATM 50 C31 PC B 1 -3.820 1.556 5.479 1.00 0.00 C -HETATM 51 H1A PC B 1 -3.599 2.608 5.147 1.00 0.00 H -HETATM 52 H1B PC B 1 -4.514 1.652 6.289 1.00 0.00 H -HETATM 53 C32 PC B 1 -2.492 0.994 6.121 1.00 0.00 C -HETATM 54 H2A PC B 1 -2.667 0.112 6.674 1.00 0.00 H -HETATM 55 H2B PC B 1 -2.073 1.777 6.808 1.00 0.00 H -HETATM 56 N31 PC B 1 -1.365 0.489 5.324 1.00 0.00 N -HETATM 57 C33 PC B 1 -0.362 0.010 6.301 1.00 0.00 C -HETATM 58 H3A PC B 1 0.580 -0.059 5.708 1.00 0.00 H -HETATM 59 H3B PC B 1 -0.317 0.553 7.229 1.00 0.00 H -HETATM 60 H3C PC B 1 -0.616 -0.970 6.541 1.00 0.00 H -HETATM 61 C34 PC B 1 -1.657 -0.678 4.584 1.00 0.00 C -HETATM 62 H4A PC B 1 -0.817 -0.806 3.874 1.00 0.00 H -HETATM 63 H4B PC B 1 -2.523 -0.441 3.921 1.00 0.00 H -HETATM 64 H4C PC B 1 -1.817 -1.484 5.252 1.00 0.00 H -HETATM 65 C35 PC B 1 -0.958 1.566 4.496 1.00 0.00 C -HETATM 66 H5A PC B 1 -0.918 2.472 5.113 1.00 0.00 H -HETATM 67 H5B PC B 1 -1.704 1.659 3.690 1.00 0.00 H -HETATM 68 H5C PC B 1 -0.031 1.314 3.974 1.00 0.00 H -HETATM 69 O33 PC B 1 -6.740 0.083 4.490 1.00 0.00 O -HETATM 70 O34 PC B 1 -5.214 -0.692 6.375 1.00 0.00 O -HETATM 71 O21 PC B 1 -3.155 -1.992 1.829 1.00 0.00 O -HETATM 72 C21 PC B 1 -2.962 -0.717 1.605 1.00 0.00 C -HETATM 73 O22 PC B 1 -1.817 -0.231 1.800 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.870 1.810 6.478 1.00 0.00 C +HETATM 37 O12 PC B 1 -3.960 2.350 7.551 1.00 0.00 O +HETATM 38 O11 PC B 1 -2.767 1.425 5.781 1.00 0.00 O +HETATM 39 C1 PC B 1 -1.485 1.478 6.441 1.00 0.00 C +HETATM 40 HR PC B 1 -1.314 2.459 6.934 1.00 0.00 H +HETATM 41 HS PC B 1 -1.499 0.650 7.249 1.00 0.00 H +HETATM 42 C2 PC B 1 -0.395 1.195 5.384 1.00 0.00 C +HETATM 43 HX PC B 1 0.618 1.260 5.760 1.00 0.00 H +HETATM 44 C3 PC B 1 -0.549 2.115 4.124 1.00 0.00 C +HETATM 45 HA PC B 1 -1.237 2.918 4.359 1.00 0.00 H +HETATM 46 HB PC B 1 -0.994 1.576 3.294 1.00 0.00 H +HETATM 47 O31 PC B 1 0.671 2.596 3.720 1.00 0.00 O +HETATM 48 P31 PC B 1 0.857 3.176 2.228 1.00 0.00 P +HETATM 49 O32 PC B 1 0.119 4.561 2.151 1.00 0.00 O +HETATM 50 C31 PC B 1 0.469 5.404 1.048 1.00 0.00 C +HETATM 51 H1A PC B 1 1.505 5.646 1.060 1.00 0.00 H +HETATM 52 H1B PC B 1 -0.178 6.207 1.283 1.00 0.00 H +HETATM 53 C32 PC B 1 -0.042 4.879 -0.279 1.00 0.00 C +HETATM 54 H2A PC B 1 -0.784 5.521 -0.784 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.569 3.988 0.027 1.00 0.00 H +HETATM 56 N31 PC B 1 0.991 4.424 -1.324 1.00 0.00 N +HETATM 57 C33 PC B 1 0.445 3.151 -1.787 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.456 3.234 -2.334 1.00 0.00 H +HETATM 59 H3B PC B 1 0.284 2.545 -0.916 1.00 0.00 H +HETATM 60 H3C PC B 1 1.212 2.726 -2.447 1.00 0.00 H +HETATM 61 C34 PC B 1 1.058 5.439 -2.420 1.00 0.00 C +HETATM 62 H4A PC B 1 1.181 6.388 -1.996 1.00 0.00 H +HETATM 63 H4B PC B 1 0.180 5.430 -2.991 1.00 0.00 H +HETATM 64 H4C PC B 1 1.985 5.263 -3.015 1.00 0.00 H +HETATM 65 C35 PC B 1 2.385 4.161 -0.831 1.00 0.00 C +HETATM 66 H5A PC B 1 2.778 5.077 -0.400 1.00 0.00 H +HETATM 67 H5B PC B 1 3.028 3.775 -1.636 1.00 0.00 H +HETATM 68 H5C PC B 1 2.243 3.455 -0.022 1.00 0.00 H +HETATM 69 O33 PC B 1 0.250 2.302 1.259 1.00 0.00 O +HETATM 70 O34 PC B 1 2.299 3.411 2.100 1.00 0.00 O +HETATM 71 O21 PC B 1 -0.659 -0.202 4.856 1.00 0.00 O +HETATM 72 C21 PC B 1 0.267 -0.841 4.132 1.00 0.00 C +HETATM 73 O22 PC B 1 1.320 -0.359 3.816 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 3.301 1.455 7.356 1.00 0.00 H -HETATM 76 C114 MY C 1 3.404 2.018 6.392 1.00 0.00 C -HETATM 77 H14R MY C 1 3.725 1.352 5.620 1.00 0.00 H -HETATM 78 H14S MY C 1 4.252 2.755 6.494 1.00 0.00 H -HETATM 79 C113 MY C 1 2.198 2.816 6.032 1.00 0.00 C -HETATM 80 H13R MY C 1 1.961 3.438 6.920 1.00 0.00 H -HETATM 81 H13S MY C 1 1.313 2.246 5.743 1.00 0.00 H -HETATM 82 C112 MY C 1 2.527 3.860 4.926 1.00 0.00 C -HETATM 83 H12R MY C 1 3.358 4.502 5.076 1.00 0.00 H -HETATM 84 H12S MY C 1 1.665 4.584 4.994 1.00 0.00 H -HETATM 85 C111 MY C 1 2.616 3.266 3.509 1.00 0.00 C -HETATM 86 H11R MY C 1 1.914 2.461 3.257 1.00 0.00 H -HETATM 87 H11S MY C 1 3.609 2.754 3.335 1.00 0.00 H -HETATM 88 C110 MY C 1 2.496 4.312 2.367 1.00 0.00 C -HETATM 89 H10R MY C 1 2.641 3.724 1.501 1.00 0.00 H -HETATM 90 H10S MY C 1 3.400 4.963 2.391 1.00 0.00 H -HETATM 91 C19 MY C 1 1.261 5.088 2.167 1.00 0.00 C -HETATM 92 H9R MY C 1 1.300 5.454 1.120 1.00 0.00 H -HETATM 93 H9S MY C 1 1.361 6.045 2.790 1.00 0.00 H -HETATM 94 C18 MY C 1 0.010 4.304 2.612 1.00 0.00 C -HETATM 95 H8R MY C 1 -0.106 4.274 3.719 1.00 0.00 H -HETATM 96 H8S MY C 1 0.016 3.230 2.368 1.00 0.00 H -HETATM 97 C17 MY C 1 -1.216 5.032 2.165 1.00 0.00 C -HETATM 98 H7R MY C 1 -1.132 6.017 2.624 1.00 0.00 H -HETATM 99 H7S MY C 1 -1.233 5.208 1.120 1.00 0.00 H -HETATM 100 C16 MY C 1 -2.574 4.449 2.623 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.188 5.294 2.837 1.00 0.00 H -HETATM 102 H6S MY C 1 -2.389 4.019 3.554 1.00 0.00 H -HETATM 103 C15 MY C 1 -3.391 3.626 1.558 1.00 0.00 C -HETATM 104 H5R MY C 1 -3.544 4.266 0.658 1.00 0.00 H -HETATM 105 H5S MY C 1 -4.373 3.571 1.972 1.00 0.00 H -HETATM 106 C14 MY C 1 -2.716 2.397 1.096 1.00 0.00 C -HETATM 107 H4R MY C 1 -1.963 2.685 0.369 1.00 0.00 H -HETATM 108 H4S MY C 1 -2.128 1.949 1.903 1.00 0.00 H -HETATM 109 C13 MY C 1 -3.642 1.387 0.370 1.00 0.00 C -HETATM 110 H3R MY C 1 -2.972 1.098 -0.512 1.00 0.00 H -HETATM 111 H3S MY C 1 -4.659 1.692 0.056 1.00 0.00 H -HETATM 112 C12 MY C 1 -4.111 0.135 1.143 1.00 0.00 C -HETATM 113 H2R MY C 1 -4.691 0.451 2.007 1.00 0.00 H -HETATM 114 H2S MY C 1 -4.890 -0.370 0.559 1.00 0.00 H +HETATM 75 H14T MY C 1 0.561 -4.460 -3.511 1.00 0.00 H +HETATM 76 C114 MY C 1 0.195 -5.335 -4.054 1.00 0.00 C +HETATM 77 H14R MY C 1 0.944 -6.116 -4.374 1.00 0.00 H +HETATM 78 H14S MY C 1 -0.054 -4.846 -5.023 1.00 0.00 H +HETATM 79 C113 MY C 1 -0.880 -5.991 -3.176 1.00 0.00 C +HETATM 80 H13R MY C 1 -0.517 -6.335 -2.171 1.00 0.00 H +HETATM 81 H13S MY C 1 -1.198 -6.886 -3.699 1.00 0.00 H +HETATM 82 C112 MY C 1 -2.064 -5.183 -2.788 1.00 0.00 C +HETATM 83 H12R MY C 1 -2.381 -4.688 -3.654 1.00 0.00 H +HETATM 84 H12S MY C 1 -1.707 -4.341 -2.184 1.00 0.00 H +HETATM 85 C111 MY C 1 -3.239 -5.878 -2.082 1.00 0.00 C +HETATM 86 H11R MY C 1 -2.897 -6.428 -1.142 1.00 0.00 H +HETATM 87 H11S MY C 1 -3.704 -6.731 -2.598 1.00 0.00 H +HETATM 88 C110 MY C 1 -4.334 -4.879 -1.786 1.00 0.00 C +HETATM 89 H10R MY C 1 -5.106 -4.817 -2.493 1.00 0.00 H +HETATM 90 H10S MY C 1 -3.878 -3.901 -1.861 1.00 0.00 H +HETATM 91 C19 MY C 1 -5.010 -5.170 -0.425 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.309 -5.565 0.325 1.00 0.00 H +HETATM 93 H9S MY C 1 -5.628 -6.092 -0.549 1.00 0.00 H +HETATM 94 C18 MY C 1 -5.652 -3.941 0.181 1.00 0.00 C +HETATM 95 H8R MY C 1 -6.524 -4.358 0.549 1.00 0.00 H +HETATM 96 H8S MY C 1 -5.958 -3.244 -0.596 1.00 0.00 H +HETATM 97 C17 MY C 1 -4.769 -3.158 1.226 1.00 0.00 C +HETATM 98 H7R MY C 1 -4.376 -3.918 1.951 1.00 0.00 H +HETATM 99 H7S MY C 1 -5.357 -2.391 1.669 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.582 -2.432 0.622 1.00 0.00 C +HETATM 101 H6R MY C 1 -3.382 -1.509 1.195 1.00 0.00 H +HETATM 102 H6S MY C 1 -3.758 -2.056 -0.418 1.00 0.00 H +HETATM 103 C15 MY C 1 -2.386 -3.328 0.623 1.00 0.00 C +HETATM 104 H5R MY C 1 -1.732 -2.971 -0.197 1.00 0.00 H +HETATM 105 H5S MY C 1 -2.706 -4.323 0.483 1.00 0.00 H +HETATM 106 C14 MY C 1 -1.672 -3.372 1.918 1.00 0.00 C +HETATM 107 H4R MY C 1 -0.706 -3.851 1.772 1.00 0.00 H +HETATM 108 H4S MY C 1 -2.131 -4.046 2.659 1.00 0.00 H +HETATM 109 C13 MY C 1 -1.335 -2.022 2.551 1.00 0.00 C +HETATM 110 H3R MY C 1 -2.156 -1.585 3.029 1.00 0.00 H +HETATM 111 H3S MY C 1 -1.015 -1.321 1.796 1.00 0.00 H +HETATM 112 C12 MY C 1 -0.212 -2.136 3.545 1.00 0.00 C +HETATM 113 H2R MY C 1 0.661 -2.667 3.143 1.00 0.00 H +HETATM 114 H2S MY C 1 -0.516 -2.728 4.350 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.120 -0.941 -7.374 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.137 -1.336 -6.383 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.789 -1.671 -8.120 1.00 0.00 H -HETATM 119 H16T PA D 1 -2.148 -0.625 -7.592 1.00 0.00 H -HETATM 120 C115 PA D 1 -0.136 0.238 -7.505 1.00 0.00 C -HETATM 121 H15R PA D 1 -0.352 0.764 -8.415 1.00 0.00 H -HETATM 122 H15S PA D 1 0.805 -0.211 -7.431 1.00 0.00 H -HETATM 123 C114 PA D 1 -0.386 1.177 -6.333 1.00 0.00 C -HETATM 124 H14R PA D 1 -0.271 0.703 -5.377 1.00 0.00 H -HETATM 125 H14S PA D 1 -1.374 1.587 -6.358 1.00 0.00 H -HETATM 126 C113 PA D 1 0.528 2.378 -6.485 1.00 0.00 C -HETATM 127 H13R PA D 1 0.157 3.081 -5.857 1.00 0.00 H -HETATM 128 H13S PA D 1 0.565 2.837 -7.545 1.00 0.00 H -HETATM 129 C112 PA D 1 1.844 2.303 -5.750 1.00 0.00 C -HETATM 130 H12R PA D 1 1.658 2.489 -4.690 1.00 0.00 H -HETATM 131 H12S PA D 1 2.438 3.179 -6.046 1.00 0.00 H -HETATM 132 C111 PA D 1 2.841 1.180 -5.859 1.00 0.00 C -HETATM 133 H11R PA D 1 3.833 1.486 -5.526 1.00 0.00 H -HETATM 134 H11S PA D 1 3.052 0.924 -6.906 1.00 0.00 H -HETATM 135 C110 PA D 1 2.479 -0.165 -5.185 1.00 0.00 C -HETATM 136 H10R PA D 1 1.509 -0.443 -5.426 1.00 0.00 H -HETATM 137 H10S PA D 1 2.374 0.026 -4.126 1.00 0.00 H -HETATM 138 C19 PA D 1 3.580 -1.246 -5.495 1.00 0.00 C -HETATM 139 H9R PA D 1 4.564 -0.826 -5.204 1.00 0.00 H -HETATM 140 H9S PA D 1 3.541 -1.545 -6.530 1.00 0.00 H -HETATM 141 C18 PA D 1 3.539 -2.518 -4.684 1.00 0.00 C -HETATM 142 H8R PA D 1 3.740 -2.271 -3.643 1.00 0.00 H -HETATM 143 H8S PA D 1 4.439 -3.055 -4.943 1.00 0.00 H -HETATM 144 C17 PA D 1 2.297 -3.305 -4.725 1.00 0.00 C -HETATM 145 H7R PA D 1 1.941 -3.506 -5.730 1.00 0.00 H -HETATM 146 H7S PA D 1 1.566 -2.717 -4.364 1.00 0.00 H -HETATM 147 C16 PA D 1 2.316 -4.571 -3.800 1.00 0.00 C -HETATM 148 H6R PA D 1 3.155 -5.158 -3.964 1.00 0.00 H -HETATM 149 H6S PA D 1 1.334 -5.015 -4.076 1.00 0.00 H -HETATM 150 C15 PA D 1 2.308 -4.179 -2.305 1.00 0.00 C -HETATM 151 H5R PA D 1 1.385 -3.632 -2.201 1.00 0.00 H -HETATM 152 H5S PA D 1 3.092 -3.474 -2.218 1.00 0.00 H -HETATM 153 C14 PA D 1 2.381 -5.386 -1.368 1.00 0.00 C -HETATM 154 H4R PA D 1 3.268 -6.056 -1.608 1.00 0.00 H -HETATM 155 H4S PA D 1 1.432 -5.958 -1.452 1.00 0.00 H -HETATM 156 C13 PA D 1 2.531 -4.929 0.082 1.00 0.00 C -HETATM 157 H3R PA D 1 2.480 -5.896 0.649 1.00 0.00 H -HETATM 158 H3S PA D 1 1.708 -4.391 0.509 1.00 0.00 H -HETATM 159 C12 PA D 1 3.855 -4.236 0.433 1.00 0.00 C -HETATM 160 H2R PA D 1 4.708 -4.868 0.211 1.00 0.00 H -HETATM 161 H2S PA D 1 3.932 -3.366 -0.173 1.00 0.00 H +HETATM 116 C116 PA D 1 -1.088 -1.396 -5.696 1.00 0.00 C +HETATM 117 H16R PA D 1 -1.702 -1.393 -6.571 1.00 0.00 H +HETATM 118 H16S PA D 1 -0.110 -1.746 -6.096 1.00 0.00 H +HETATM 119 H16T PA D 1 -0.931 -0.378 -5.374 1.00 0.00 H +HETATM 120 C115 PA D 1 -1.363 -2.155 -4.428 1.00 0.00 C +HETATM 121 H15R PA D 1 -1.299 -3.240 -4.582 1.00 0.00 H +HETATM 122 H15S PA D 1 -0.611 -1.809 -3.694 1.00 0.00 H +HETATM 123 C114 PA D 1 -2.755 -1.826 -3.857 1.00 0.00 C +HETATM 124 H14R PA D 1 -2.836 -2.132 -2.800 1.00 0.00 H +HETATM 125 H14S PA D 1 -2.859 -0.714 -3.881 1.00 0.00 H +HETATM 126 C113 PA D 1 -3.982 -2.437 -4.522 1.00 0.00 C +HETATM 127 H13R PA D 1 -3.972 -3.493 -4.378 1.00 0.00 H +HETATM 128 H13S PA D 1 -4.012 -2.416 -5.619 1.00 0.00 H +HETATM 129 C112 PA D 1 -5.320 -1.826 -4.197 1.00 0.00 C +HETATM 130 H12R PA D 1 -6.041 -2.311 -4.804 1.00 0.00 H +HETATM 131 H12S PA D 1 -5.636 -2.231 -3.202 1.00 0.00 H +HETATM 132 C111 PA D 1 -5.392 -0.299 -4.265 1.00 0.00 C +HETATM 133 H11R PA D 1 -4.588 0.052 -3.707 1.00 0.00 H +HETATM 134 H11S PA D 1 -6.302 -0.016 -3.817 1.00 0.00 H +HETATM 135 C110 PA D 1 -5.418 0.314 -5.700 1.00 0.00 C +HETATM 136 H10R PA D 1 -4.621 -0.097 -6.340 1.00 0.00 H +HETATM 137 H10S PA D 1 -6.337 -0.052 -6.086 1.00 0.00 H +HETATM 138 C19 PA D 1 -5.429 1.870 -5.766 1.00 0.00 C +HETATM 139 H9R PA D 1 -5.981 2.237 -4.885 1.00 0.00 H +HETATM 140 H9S PA D 1 -6.126 2.127 -6.618 1.00 0.00 H +HETATM 141 C18 PA D 1 -4.081 2.606 -5.944 1.00 0.00 C +HETATM 142 H8R PA D 1 -4.397 3.630 -6.123 1.00 0.00 H +HETATM 143 H8S PA D 1 -3.630 2.370 -6.897 1.00 0.00 H +HETATM 144 C17 PA D 1 -3.038 2.521 -4.775 1.00 0.00 C +HETATM 145 H7R PA D 1 -2.749 1.446 -4.568 1.00 0.00 H +HETATM 146 H7S PA D 1 -3.596 2.737 -3.850 1.00 0.00 H +HETATM 147 C16 PA D 1 -1.697 3.276 -4.945 1.00 0.00 C +HETATM 148 H6R PA D 1 -1.085 2.975 -4.031 1.00 0.00 H +HETATM 149 H6S PA D 1 -1.836 4.398 -4.895 1.00 0.00 H +HETATM 150 C15 PA D 1 -0.948 2.920 -6.254 1.00 0.00 C +HETATM 151 H5R PA D 1 -1.272 3.534 -7.026 1.00 0.00 H +HETATM 152 H5S PA D 1 -1.035 1.814 -6.452 1.00 0.00 H +HETATM 153 C14 PA D 1 0.564 3.216 -6.145 1.00 0.00 C +HETATM 154 H4R PA D 1 0.749 4.161 -5.738 1.00 0.00 H +HETATM 155 H4S PA D 1 1.062 3.306 -7.127 1.00 0.00 H +HETATM 156 C13 PA D 1 1.337 2.163 -5.292 1.00 0.00 C +HETATM 157 H3R PA D 1 0.825 1.958 -4.405 1.00 0.00 H +HETATM 158 H3S PA D 1 1.406 1.167 -5.846 1.00 0.00 H +HETATM 159 C12 PA D 1 2.750 2.723 -4.873 1.00 0.00 C +HETATM 160 H2R PA D 1 2.734 3.585 -4.208 1.00 0.00 H +HETATM 161 H2S PA D 1 3.175 3.032 -5.792 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.937 -3.970 1.960 1.00 0.00 C -HETATM 164 O12 PE E 1 4.434 -2.940 2.371 1.00 0.00 O -HETATM 165 O11 PE E 1 3.342 -4.824 2.748 1.00 0.00 O -HETATM 166 C1 PE E 1 2.737 -4.382 3.971 1.00 0.00 C -HETATM 167 HR PE E 1 2.549 -5.323 4.509 1.00 0.00 H -HETATM 168 HS PE E 1 3.417 -3.792 4.632 1.00 0.00 H -HETATM 169 C2 PE E 1 1.456 -3.519 3.655 1.00 0.00 C -HETATM 170 HX PE E 1 1.091 -3.147 4.646 1.00 0.00 H -HETATM 171 C3 PE E 1 0.345 -4.339 3.074 1.00 0.00 C -HETATM 172 HA PE E 1 0.603 -5.144 2.376 1.00 0.00 H -HETATM 173 HB PE E 1 -0.296 -3.701 2.545 1.00 0.00 H -HETATM 174 O31 PE E 1 -0.406 -5.009 4.173 1.00 0.00 O -HETATM 175 P31 PE E 1 -1.424 -4.203 5.134 1.00 0.00 P -HETATM 176 O32 PE E 1 -2.151 -5.342 6.035 1.00 0.00 O -HETATM 177 C31 PE E 1 -3.538 -5.421 6.100 1.00 0.00 C -HETATM 178 H1A PE E 1 -3.806 -6.359 6.571 1.00 0.00 H -HETATM 179 H1B PE E 1 -3.895 -5.389 5.065 1.00 0.00 H -HETATM 180 C32 PE E 1 -4.269 -4.223 6.883 1.00 0.00 C -HETATM 181 H2A PE E 1 -5.350 -4.385 6.757 1.00 0.00 H -HETATM 182 H2B PE E 1 -3.946 -4.207 7.947 1.00 0.00 H -HETATM 183 N31 PE E 1 -3.968 -2.863 6.375 1.00 0.00 N -HETATM 184 HN1A PE E 1 -2.963 -2.624 6.643 1.00 0.00 H -HETATM 185 HN1B PE E 1 -4.003 -2.830 5.325 1.00 0.00 H -HETATM 186 HN1C PE E 1 -4.641 -2.167 6.759 1.00 0.00 H -HETATM 187 O33 PE E 1 -2.458 -3.694 4.218 1.00 0.00 O -HETATM 188 O34 PE E 1 -0.818 -3.258 6.078 1.00 0.00 O -HETATM 189 O21 PE E 1 1.756 -2.525 2.700 1.00 0.00 O -HETATM 190 C21 PE E 1 2.173 -1.287 3.115 1.00 0.00 C -HETATM 191 O22 PE E 1 2.051 -0.945 4.268 1.00 0.00 O +HETATM 163 C11 PE E 1 3.765 1.772 -4.246 1.00 0.00 C +HETATM 164 O12 PE E 1 4.470 2.166 -3.290 1.00 0.00 O +HETATM 165 O11 PE E 1 3.840 0.597 -4.873 1.00 0.00 O +HETATM 166 C1 PE E 1 4.413 -0.453 -4.041 1.00 0.00 C +HETATM 167 HR PE E 1 5.483 -0.511 -4.268 1.00 0.00 H +HETATM 168 HS PE E 1 4.292 -0.108 -2.995 1.00 0.00 H +HETATM 169 C2 PE E 1 3.660 -1.770 -4.397 1.00 0.00 C +HETATM 170 HX PE E 1 3.898 -1.931 -5.466 1.00 0.00 H +HETATM 171 C3 PE E 1 2.180 -1.677 -4.301 1.00 0.00 C +HETATM 172 HA PE E 1 1.765 -2.537 -4.893 1.00 0.00 H +HETATM 173 HB PE E 1 1.698 -0.824 -4.735 1.00 0.00 H +HETATM 174 O31 PE E 1 1.704 -1.764 -3.014 1.00 0.00 O +HETATM 175 P31 PE E 1 1.944 -0.769 -1.773 1.00 0.00 P +HETATM 176 O32 PE E 1 3.386 -1.032 -1.106 1.00 0.00 O +HETATM 177 C31 PE E 1 4.101 -0.034 -0.453 1.00 0.00 C +HETATM 178 H1A PE E 1 4.650 0.530 -1.175 1.00 0.00 H +HETATM 179 H1B PE E 1 4.791 -0.504 0.167 1.00 0.00 H +HETATM 180 C32 PE E 1 3.165 0.911 0.393 1.00 0.00 C +HETATM 181 H2A PE E 1 3.910 1.498 1.023 1.00 0.00 H +HETATM 182 H2B PE E 1 2.477 1.371 -0.377 1.00 0.00 H +HETATM 183 N31 PE E 1 2.064 0.283 1.221 1.00 0.00 N +HETATM 184 HN1A PE E 1 2.298 0.135 2.252 1.00 0.00 H +HETATM 185 HN1B PE E 1 1.229 0.854 1.250 1.00 0.00 H +HETATM 186 HN1C PE E 1 1.652 -0.600 0.764 1.00 0.00 H +HETATM 187 O33 PE E 1 0.991 -1.161 -0.731 1.00 0.00 O +HETATM 188 O34 PE E 1 1.834 0.631 -2.260 1.00 0.00 O +HETATM 189 O21 PE E 1 4.080 -2.982 -3.588 1.00 0.00 O +HETATM 190 C21 PE E 1 3.775 -4.272 -3.949 1.00 0.00 C +HETATM 191 O22 PE E 1 3.508 -4.533 -5.074 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 5.748 -0.223 -2.496 1.00 0.00 C -HETATM 194 H18R ST F 1 5.636 0.388 -3.353 1.00 0.00 H -HETATM 195 H18S ST F 1 4.804 -0.823 -2.389 1.00 0.00 H -HETATM 196 H18T ST F 1 6.538 -0.953 -2.804 1.00 0.00 H -HETATM 197 C117 ST F 1 6.093 0.304 -1.096 1.00 0.00 C -HETATM 198 H17R ST F 1 7.161 0.643 -1.082 1.00 0.00 H -HETATM 199 H17S ST F 1 6.051 -0.583 -0.419 1.00 0.00 H -HETATM 200 C116 ST F 1 5.223 1.495 -0.600 1.00 0.00 C -HETATM 201 H16R ST F 1 4.749 1.112 0.221 1.00 0.00 H -HETATM 202 H16S ST F 1 4.349 1.573 -1.241 1.00 0.00 H -HETATM 203 C115 ST F 1 5.925 2.788 -0.306 1.00 0.00 C -HETATM 204 H15R ST F 1 6.933 2.523 0.121 1.00 0.00 H -HETATM 205 H15S ST F 1 5.511 3.454 0.473 1.00 0.00 H -HETATM 206 C114 ST F 1 6.221 3.596 -1.539 1.00 0.00 C -HETATM 207 H14R ST F 1 6.840 3.048 -2.214 1.00 0.00 H -HETATM 208 H14S ST F 1 6.871 4.456 -1.340 1.00 0.00 H -HETATM 209 C113 ST F 1 4.961 4.238 -2.237 1.00 0.00 C -HETATM 210 H13R ST F 1 5.250 4.957 -3.011 1.00 0.00 H -HETATM 211 H13S ST F 1 4.394 3.423 -2.696 1.00 0.00 H -HETATM 212 C112 ST F 1 3.969 5.056 -1.325 1.00 0.00 C -HETATM 213 H12R ST F 1 4.555 5.877 -0.894 1.00 0.00 H -HETATM 214 H12S ST F 1 3.719 4.426 -0.437 1.00 0.00 H -HETATM 215 C111 ST F 1 2.667 5.381 -1.994 1.00 0.00 C -HETATM 216 H11R ST F 1 2.816 6.098 -2.786 1.00 0.00 H -HETATM 217 H11S ST F 1 2.088 5.897 -1.233 1.00 0.00 H -HETATM 218 C110 ST F 1 1.780 4.295 -2.529 1.00 0.00 C -HETATM 219 H10R ST F 1 2.305 3.944 -3.439 1.00 0.00 H -HETATM 220 H10S ST F 1 0.908 4.673 -2.993 1.00 0.00 H -HETATM 221 C19 ST F 1 1.423 3.124 -1.568 1.00 0.00 C -HETATM 222 H9R ST F 1 1.186 3.694 -0.613 1.00 0.00 H -HETATM 223 H9S ST F 1 2.272 2.515 -1.388 1.00 0.00 H -HETATM 224 C18 ST F 1 0.097 2.341 -2.020 1.00 0.00 C -HETATM 225 H8R ST F 1 0.189 2.309 -3.121 1.00 0.00 H -HETATM 226 H8S ST F 1 -0.650 3.010 -1.780 1.00 0.00 H -HETATM 227 C17 ST F 1 -0.244 1.014 -1.346 1.00 0.00 C -HETATM 228 H7R ST F 1 -1.300 0.760 -1.343 1.00 0.00 H -HETATM 229 H7S ST F 1 -0.035 1.129 -0.300 1.00 0.00 H -HETATM 230 C16 ST F 1 0.542 -0.214 -1.909 1.00 0.00 C -HETATM 231 H6R ST F 1 0.459 -0.191 -2.985 1.00 0.00 H -HETATM 232 H6S ST F 1 0.148 -1.211 -1.618 1.00 0.00 H -HETATM 233 C15 ST F 1 2.049 -0.380 -1.527 1.00 0.00 C -HETATM 234 H5R ST F 1 2.566 0.639 -1.773 1.00 0.00 H -HETATM 235 H5S ST F 1 2.455 -1.124 -2.172 1.00 0.00 H -HETATM 236 C14 ST F 1 2.445 -0.862 -0.176 1.00 0.00 C -HETATM 237 H4R ST F 1 3.517 -0.995 -0.117 1.00 0.00 H -HETATM 238 H4S ST F 1 2.123 -1.943 0.019 1.00 0.00 H -HETATM 239 C13 ST F 1 1.904 -0.054 0.912 1.00 0.00 C -HETATM 240 H3R ST F 1 0.870 -0.185 1.134 1.00 0.00 H -HETATM 241 H3S ST F 1 1.948 0.970 0.520 1.00 0.00 H -HETATM 242 C12 ST F 1 2.715 -0.210 2.166 1.00 0.00 C -HETATM 243 H2R ST F 1 2.882 0.760 2.707 1.00 0.00 H -HETATM 244 H2S ST F 1 3.729 -0.399 1.915 1.00 0.00 H +HETATM 193 C118 ST F 1 3.045 -1.894 7.661 1.00 0.00 C +HETATM 194 H18R ST F 1 4.049 -2.250 7.516 1.00 0.00 H +HETATM 195 H18S ST F 1 2.292 -2.505 7.158 1.00 0.00 H +HETATM 196 H18T ST F 1 2.611 -1.874 8.652 1.00 0.00 H +HETATM 197 C117 ST F 1 2.886 -0.445 7.102 1.00 0.00 C +HETATM 198 H17R ST F 1 1.821 -0.230 7.089 1.00 0.00 H +HETATM 199 H17S ST F 1 3.255 -0.294 6.072 1.00 0.00 H +HETATM 200 C116 ST F 1 3.484 0.537 8.068 1.00 0.00 C +HETATM 201 H16R ST F 1 4.541 0.509 7.963 1.00 0.00 H +HETATM 202 H16S ST F 1 3.310 0.285 9.117 1.00 0.00 H +HETATM 203 C115 ST F 1 3.165 2.009 7.864 1.00 0.00 C +HETATM 204 H15R ST F 1 3.846 2.412 8.614 1.00 0.00 H +HETATM 205 H15S ST F 1 2.128 2.170 8.175 1.00 0.00 H +HETATM 206 C114 ST F 1 3.371 2.703 6.518 1.00 0.00 C +HETATM 207 H14R ST F 1 3.157 3.703 6.599 1.00 0.00 H +HETATM 208 H14S ST F 1 2.630 2.277 5.873 1.00 0.00 H +HETATM 209 C113 ST F 1 4.779 2.599 5.996 1.00 0.00 C +HETATM 210 H13R ST F 1 5.161 1.605 6.170 1.00 0.00 H +HETATM 211 H13S ST F 1 5.486 3.248 6.483 1.00 0.00 H +HETATM 212 C112 ST F 1 4.820 2.799 4.514 1.00 0.00 C +HETATM 213 H12R ST F 1 5.253 3.720 4.288 1.00 0.00 H +HETATM 214 H12S ST F 1 3.808 3.120 4.285 1.00 0.00 H +HETATM 215 C111 ST F 1 5.560 1.713 3.692 1.00 0.00 C +HETATM 216 H11R ST F 1 6.515 1.555 4.182 1.00 0.00 H +HETATM 217 H11S ST F 1 5.895 2.010 2.708 1.00 0.00 H +HETATM 218 C110 ST F 1 4.756 0.419 3.566 1.00 0.00 C +HETATM 219 H10R ST F 1 4.463 0.087 4.501 1.00 0.00 H +HETATM 220 H10S ST F 1 3.919 0.828 3.065 1.00 0.00 H +HETATM 221 C19 ST F 1 5.368 -0.759 2.814 1.00 0.00 C +HETATM 222 H9R ST F 1 6.175 -1.188 3.377 1.00 0.00 H +HETATM 223 H9S ST F 1 5.866 -0.462 1.855 1.00 0.00 H +HETATM 224 C18 ST F 1 4.382 -1.879 2.539 1.00 0.00 C +HETATM 225 H8R ST F 1 3.838 -2.116 3.469 1.00 0.00 H +HETATM 226 H8S ST F 1 3.732 -1.438 1.817 1.00 0.00 H +HETATM 227 C17 ST F 1 4.972 -3.129 1.973 1.00 0.00 C +HETATM 228 H7R ST F 1 5.651 -3.544 2.779 1.00 0.00 H +HETATM 229 H7S ST F 1 4.080 -3.764 1.836 1.00 0.00 H +HETATM 230 C16 ST F 1 5.761 -2.936 0.739 1.00 0.00 C +HETATM 231 H6R ST F 1 6.594 -2.213 0.939 1.00 0.00 H +HETATM 232 H6S ST F 1 5.083 -2.536 -0.103 1.00 0.00 H +HETATM 233 C15 ST F 1 6.332 -4.149 0.053 1.00 0.00 C +HETATM 234 H5R ST F 1 7.380 -3.857 -0.169 1.00 0.00 H +HETATM 235 H5S ST F 1 6.224 -4.911 0.782 1.00 0.00 H +HETATM 236 C14 ST F 1 5.676 -4.562 -1.317 1.00 0.00 C +HETATM 237 H4R ST F 1 6.101 -5.462 -1.731 1.00 0.00 H +HETATM 238 H4S ST F 1 6.023 -3.794 -2.006 1.00 0.00 H +HETATM 239 C13 ST F 1 4.193 -4.541 -1.381 1.00 0.00 C +HETATM 240 H3R ST F 1 3.752 -3.559 -1.190 1.00 0.00 H +HETATM 241 H3S ST F 1 3.861 -5.223 -0.538 1.00 0.00 H +HETATM 242 C12 ST F 1 3.617 -5.135 -2.693 1.00 0.00 C +HETATM 243 H2R ST F 1 4.006 -6.114 -2.845 1.00 0.00 H +HETATM 244 H2S ST F 1 2.542 -5.267 -2.477 1.00 0.00 H TER 245 ST F 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/lipid.03/test.json b/amber/test/cases/lipid.03/test.json index 97a49399..0784201e 100644 --- a/amber/test/cases/lipid.03/test.json +++ b/amber/test/cases/lipid.03/test.json @@ -1,18 +1,22 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.lipid17" + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] ], [ - "lipid17.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] ], - [ - [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.03/test.pdb b/amber/test/cases/lipid.03/test.pdb index 96e6bed4..509814f8 100644 --- a/amber/test/cases/lipid.03/test.pdb +++ b/amber/test/cases/lipid.03/test.pdb @@ -1,1227 +1,1227 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C12 OL A 1 -4.987 3.484 -0.586 1.00 0.00 C -HETATM 2 H2R OL A 1 -5.705 4.225 -0.529 1.00 0.00 H -HETATM 3 H2S OL A 1 -4.587 3.387 0.503 1.00 0.00 H -HETATM 4 C13 OL A 1 -5.788 2.332 -0.366 1.00 0.00 C -HETATM 5 H3R OL A 1 -5.321 1.404 -0.333 1.00 0.00 H -HETATM 6 H3S OL A 1 -6.204 2.377 0.581 1.00 0.00 H -HETATM 7 C14 OL A 1 -6.890 2.055 -1.406 1.00 0.00 C -HETATM 8 H4R OL A 1 -7.679 1.288 -0.775 1.00 0.00 H -HETATM 9 H4S OL A 1 -7.436 2.971 -1.400 1.00 0.00 H -HETATM 10 C15 OL A 1 -6.586 1.558 -2.706 1.00 0.00 C -HETATM 11 H5R OL A 1 -5.868 2.195 -3.091 1.00 0.00 H -HETATM 12 H5S OL A 1 -7.419 1.673 -3.418 1.00 0.00 H -HETATM 13 C16 OL A 1 -5.943 0.169 -2.796 1.00 0.00 C -HETATM 14 H6R OL A 1 -5.499 0.022 -3.829 1.00 0.00 H -HETATM 15 H6S OL A 1 -4.985 0.324 -2.232 1.00 0.00 H -HETATM 16 C17 OL A 1 -6.702 -1.023 -2.430 1.00 0.00 C -HETATM 17 H7R OL A 1 -7.183 -0.867 -1.469 1.00 0.00 H -HETATM 18 H7S OL A 1 -7.505 -1.326 -3.116 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.910 -2.278 -2.422 1.00 0.00 C -HETATM 20 H8R OL A 1 -5.533 -2.776 -3.338 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.875 -2.100 -2.106 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.711 -3.228 -1.573 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.253 -3.983 -2.238 1.00 0.00 H -HETATM 24 C110 OL A 1 -6.713 -3.167 -0.212 1.00 0.00 C -HETATM 25 H10R OL A 1 -7.193 -3.949 0.257 1.00 0.00 H -HETATM 26 C111 OL A 1 -5.951 -2.257 0.602 1.00 0.00 C -HETATM 27 H11R OL A 1 -4.953 -2.591 0.969 1.00 0.00 H -HETATM 28 H11S OL A 1 -5.554 -1.391 -0.005 1.00 0.00 H -HETATM 29 C112 OL A 1 -6.746 -1.559 1.715 1.00 0.00 C -HETATM 30 H12R OL A 1 -7.736 -1.267 1.361 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.910 -2.416 2.382 1.00 0.00 H -HETATM 32 C113 OL A 1 -5.960 -0.436 2.331 1.00 0.00 C -HETATM 33 H13R OL A 1 -5.106 -0.937 2.718 1.00 0.00 H -HETATM 34 H13S OL A 1 -5.548 0.186 1.561 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.945 0.181 3.359 1.00 0.00 C -HETATM 36 H14R OL A 1 -7.987 0.317 3.263 1.00 0.00 H -HETATM 37 H14S OL A 1 -6.726 -0.224 4.181 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.467 1.649 3.633 1.00 0.00 C -HETATM 39 H15R OL A 1 -6.082 1.977 2.762 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.233 2.496 3.681 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.225 1.846 4.463 1.00 0.00 C -HETATM 42 H16R OL A 1 -5.402 1.392 5.427 1.00 0.00 H -HETATM 43 H16S OL A 1 -4.428 1.198 4.378 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.585 3.327 4.565 1.00 0.00 C -HETATM 45 H17R OL A 1 -4.055 3.290 5.386 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.140 3.450 3.398 1.00 0.00 H -HETATM 47 C118 OL A 1 -5.519 4.495 4.981 1.00 0.00 C -HETATM 48 H18R OL A 1 -4.887 5.440 5.142 1.00 0.00 H -HETATM 49 H18S OL A 1 -5.940 4.116 5.914 1.00 0.00 H -HETATM 50 H18T OL A 1 -6.300 4.658 4.305 1.00 0.00 H +HETATM 1 C12 OL A 1 -1.817 1.171 -0.032 1.00 0.00 C +HETATM 2 H2R OL A 1 -1.194 1.257 0.847 1.00 0.00 H +HETATM 3 H2S OL A 1 -1.101 0.992 -0.852 1.00 0.00 H +HETATM 4 C13 OL A 1 -2.576 2.524 -0.175 1.00 0.00 C +HETATM 5 H3R OL A 1 -1.922 3.379 -0.500 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.214 2.434 -1.087 1.00 0.00 H +HETATM 7 C14 OL A 1 -3.371 2.881 1.067 1.00 0.00 C +HETATM 8 H4R OL A 1 -3.776 3.820 0.876 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.203 2.222 1.076 1.00 0.00 H +HETATM 10 C15 OL A 1 -2.550 2.834 2.365 1.00 0.00 C +HETATM 11 H5R OL A 1 -2.259 1.836 2.531 1.00 0.00 H +HETATM 12 H5S OL A 1 -1.625 3.373 2.164 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.201 3.483 3.573 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.617 3.189 4.483 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.178 4.557 3.500 1.00 0.00 H +HETATM 16 C17 OL A 1 -4.642 3.139 3.750 1.00 0.00 C +HETATM 17 H7R OL A 1 -5.075 3.415 4.741 1.00 0.00 H +HETATM 18 H7S OL A 1 -5.197 3.794 2.990 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.030 1.678 3.628 1.00 0.00 C +HETATM 20 H8R OL A 1 -4.578 1.282 2.718 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.719 1.152 4.494 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.515 1.747 3.538 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.060 2.042 4.441 1.00 0.00 H +HETATM 24 C110 OL A 1 -7.293 1.505 2.425 1.00 0.00 C +HETATM 25 H10R OL A 1 -8.351 1.657 2.499 1.00 0.00 H +HETATM 26 C111 OL A 1 -6.846 1.017 1.052 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.837 0.775 1.048 1.00 0.00 H +HETATM 28 H11S OL A 1 -7.376 0.102 0.824 1.00 0.00 H +HETATM 29 C112 OL A 1 -7.197 1.994 -0.096 1.00 0.00 C +HETATM 30 H12R OL A 1 -8.105 2.481 0.142 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.458 2.769 -0.256 1.00 0.00 H +HETATM 32 C113 OL A 1 -7.406 1.319 -1.476 1.00 0.00 C +HETATM 33 H13R OL A 1 -8.288 0.689 -1.457 1.00 0.00 H +HETATM 34 H13S OL A 1 -7.549 2.036 -2.352 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.195 0.477 -1.924 1.00 0.00 C +HETATM 36 H14R OL A 1 -5.382 1.243 -2.134 1.00 0.00 H +HETATM 37 H14S OL A 1 -5.834 -0.201 -1.134 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.491 -0.431 -3.122 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.238 -1.108 -2.765 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.889 0.077 -4.005 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.269 -1.291 -3.566 1.00 0.00 C +HETATM 42 H16R OL A 1 -4.850 -1.650 -2.656 1.00 0.00 H +HETATM 43 H16S OL A 1 -5.559 -2.141 -4.236 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.291 -0.585 -4.465 1.00 0.00 C +HETATM 45 H17R OL A 1 -4.646 -0.285 -5.493 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.116 0.358 -4.046 1.00 0.00 H +HETATM 47 C118 OL A 1 -2.992 -1.337 -4.778 1.00 0.00 C +HETATM 48 H18R OL A 1 -2.358 -0.789 -5.479 1.00 0.00 H +HETATM 49 H18S OL A 1 -3.078 -2.299 -5.251 1.00 0.00 H +HETATM 50 H18T OL A 1 -2.318 -1.563 -3.928 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -4.089 3.740 -1.913 1.00 0.00 C -HETATM 53 O12 PH- B 1 -4.261 4.756 -2.634 1.00 0.00 O -HETATM 54 O11 PH- B 1 -3.539 2.520 -2.399 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.041 2.492 -3.728 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.653 3.441 -4.247 1.00 0.00 H -HETATM 57 HS PH- B 1 -4.062 2.404 -4.471 1.00 0.00 H -HETATM 58 C2 PH- B 1 -1.672 1.431 -3.665 1.00 0.00 C -HETATM 59 HX PH- B 1 -2.179 0.794 -3.130 1.00 0.00 H -HETATM 60 C3 PH- B 1 -1.062 0.975 -4.999 1.00 0.00 C -HETATM 61 HA PH- B 1 0.113 1.011 -4.940 1.00 0.00 H -HETATM 62 HB PH- B 1 -1.544 1.643 -5.707 1.00 0.00 H -HETATM 63 O31 PH- B 1 -1.236 -0.506 -5.266 1.00 0.00 O -HETATM 64 P31 PH- B 1 -2.700 -1.062 -5.619 1.00 0.00 P -HETATM 65 O32 PH- B 1 -3.281 -1.469 -4.319 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -3.132 -2.430 -4.623 1.00 0.00 H -HETATM 67 O33 PH- B 1 -3.541 -0.010 -6.174 1.00 0.00 O -HETATM 68 O34 PH- B 1 -2.720 -2.415 -6.158 1.00 0.00 O -HETATM 69 O21 PH- B 1 -0.716 1.789 -2.652 1.00 0.00 O -HETATM 70 C21 PH- B 1 0.118 2.768 -2.971 1.00 0.00 C -HETATM 71 O22 PH- B 1 -0.150 3.826 -3.618 1.00 0.00 O +HETATM 52 C11 PH- B 1 -2.745 -0.024 0.081 1.00 0.00 C +HETATM 53 O12 PH- B 1 -3.309 -0.525 -0.866 1.00 0.00 O +HETATM 54 O11 PH- B 1 -2.729 -0.462 1.370 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.144 -1.822 1.627 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.939 -1.935 2.680 1.00 0.00 H +HETATM 57 HS PH- B 1 -2.505 -2.503 1.073 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.635 -2.060 1.200 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.017 -1.142 0.797 1.00 0.00 H +HETATM 60 C3 PH- B 1 -5.544 -2.551 2.378 1.00 0.00 C +HETATM 61 HA PH- B 1 -5.206 -3.532 2.810 1.00 0.00 H +HETATM 62 HB PH- B 1 -6.577 -2.593 2.047 1.00 0.00 H +HETATM 63 O31 PH- B 1 -5.320 -1.642 3.469 1.00 0.00 O +HETATM 64 P31 PH- B 1 -5.701 -2.075 4.968 1.00 0.00 P +HETATM 65 O32 PH- B 1 -7.258 -1.910 5.196 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -7.142 -2.668 5.751 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.950 -1.247 5.934 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.693 -3.549 5.086 1.00 0.00 O +HETATM 69 O21 PH- B 1 -4.618 -3.170 0.268 1.00 0.00 O +HETATM 70 C21 PH- B 1 -5.641 -3.328 -0.580 1.00 0.00 C +HETATM 71 O22 PH- B 1 -6.599 -2.624 -0.560 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 -2.406 -1.536 3.873 1.00 0.00 C -HETATM 74 H16R AR C 1 -3.454 -2.023 3.529 1.00 0.00 H -HETATM 75 H16S AR C 1 -2.437 -0.379 4.047 1.00 0.00 H -HETATM 76 C115 AR C 1 -2.127 -2.263 5.128 1.00 0.00 C -HETATM 77 H15R AR C 1 -1.734 -3.281 5.018 1.00 0.00 H -HETATM 78 C114 AR C 1 -2.017 -1.571 6.331 1.00 0.00 C -HETATM 79 H14R AR C 1 -1.481 -2.024 7.174 1.00 0.00 H -HETATM 80 C113 AR C 1 -2.402 -0.162 6.594 1.00 0.00 C -HETATM 81 H13R AR C 1 -3.025 0.044 7.507 1.00 0.00 H -HETATM 82 H13S AR C 1 -3.070 0.288 5.940 1.00 0.00 H -HETATM 83 C112 AR C 1 -1.139 0.811 6.906 1.00 0.00 C -HETATM 84 H12R AR C 1 -0.954 0.501 7.904 1.00 0.00 H -HETATM 85 C111 AR C 1 -0.684 1.739 6.117 1.00 0.00 C -HETATM 86 H11R AR C 1 0.153 2.230 6.482 1.00 0.00 H -HETATM 87 C110 AR C 1 -1.058 2.081 4.652 1.00 0.00 C -HETATM 88 H10R AR C 1 -2.111 1.625 4.522 1.00 0.00 H -HETATM 89 H10S AR C 1 -0.498 1.451 3.964 1.00 0.00 H -HETATM 90 C19 AR C 1 -1.135 3.540 4.423 1.00 0.00 C -HETATM 91 H9R AR C 1 -1.473 4.282 5.423 1.00 0.00 H -HETATM 92 C18 AR C 1 -1.007 4.162 3.158 1.00 0.00 C -HETATM 93 H8R AR C 1 -1.160 5.110 2.971 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.501 3.368 1.920 1.00 0.00 C -HETATM 95 H7R AR C 1 -0.983 2.435 1.880 1.00 0.00 H -HETATM 96 H7S AR C 1 0.554 3.346 1.753 1.00 0.00 H -HETATM 97 C16 AR C 1 -1.325 4.018 0.866 1.00 0.00 C -HETATM 98 H6R AR C 1 -2.524 4.087 1.108 1.00 0.00 H -HETATM 99 C15 AR C 1 -0.878 4.477 -0.309 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.540 5.121 -0.931 1.00 0.00 H -HETATM 101 C14 AR C 1 0.646 4.667 -0.455 1.00 0.00 C -HETATM 102 H4R AR C 1 1.418 5.121 0.205 1.00 0.00 H -HETATM 103 H4S AR C 1 0.907 5.359 -1.144 1.00 0.00 H -HETATM 104 C13 AR C 1 1.249 3.131 -0.881 1.00 0.00 C -HETATM 105 H3R AR C 1 0.714 2.259 -0.452 1.00 0.00 H -HETATM 106 H3S AR C 1 2.041 2.967 -0.357 1.00 0.00 H -HETATM 107 C12 AR C 1 1.415 2.887 -2.322 1.00 0.00 C -HETATM 108 H2R AR C 1 1.875 3.655 -2.897 1.00 0.00 H -HETATM 109 H2S AR C 1 1.824 1.821 -2.202 1.00 0.00 H -HETATM 110 C117 AR C 1 -1.001 -1.673 3.107 1.00 0.00 C -HETATM 111 H17R AR C 1 -0.235 -1.095 3.670 1.00 0.00 H -HETATM 112 H17S AR C 1 -0.605 -2.654 2.741 1.00 0.00 H -HETATM 113 C118 AR C 1 -1.161 -0.708 1.811 1.00 0.00 C -HETATM 114 H18R AR C 1 -1.048 0.293 2.123 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.342 -1.039 0.994 1.00 0.00 H -HETATM 116 C119 AR C 1 -2.560 -0.676 1.169 1.00 0.00 C -HETATM 117 H19R AR C 1 -3.042 -1.586 0.931 1.00 0.00 H -HETATM 118 H19S AR C 1 -3.355 -0.168 1.807 1.00 0.00 H -HETATM 119 C120 AR C 1 -2.471 0.154 -0.065 1.00 0.00 C -HETATM 120 H20R AR C 1 -3.366 0.288 -0.724 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.852 -0.173 -0.850 1.00 0.00 H -HETATM 122 H20T AR C 1 -2.325 1.166 0.307 1.00 0.00 H +HETATM 73 C116 AR C 1 0.769 -2.415 4.766 1.00 0.00 C +HETATM 74 H16R AR C 1 0.253 -2.866 3.876 1.00 0.00 H +HETATM 75 H16S AR C 1 0.167 -2.760 5.566 1.00 0.00 H +HETATM 76 C115 AR C 1 2.222 -2.791 4.952 1.00 0.00 C +HETATM 77 H15R AR C 1 2.739 -2.199 5.681 1.00 0.00 H +HETATM 78 C114 AR C 1 2.847 -3.805 4.424 1.00 0.00 C +HETATM 79 H14R AR C 1 3.896 -3.941 4.683 1.00 0.00 H +HETATM 80 C113 AR C 1 2.347 -4.706 3.360 1.00 0.00 C +HETATM 81 H13R AR C 1 1.257 -4.692 3.286 1.00 0.00 H +HETATM 82 H13S AR C 1 2.644 -5.700 3.714 1.00 0.00 H +HETATM 83 C112 AR C 1 2.986 -4.347 2.080 1.00 0.00 C +HETATM 84 H12R AR C 1 4.044 -4.084 2.070 1.00 0.00 H +HETATM 85 C111 AR C 1 2.351 -4.322 0.892 1.00 0.00 C +HETATM 86 H11R AR C 1 2.904 -4.136 -0.083 1.00 0.00 H +HETATM 87 C110 AR C 1 0.896 -4.551 0.636 1.00 0.00 C +HETATM 88 H10R AR C 1 0.371 -5.217 1.306 1.00 0.00 H +HETATM 89 H10S AR C 1 0.730 -4.987 -0.390 1.00 0.00 H +HETATM 90 C19 AR C 1 0.180 -3.194 0.710 1.00 0.00 C +HETATM 91 H9R AR C 1 0.124 -2.789 1.710 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.270 -2.417 -0.241 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.805 -1.520 0.043 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.352 -2.471 -1.701 1.00 0.00 C +HETATM 95 H7R AR C 1 0.479 -1.947 -2.142 1.00 0.00 H +HETATM 96 H7S AR C 1 -1.199 -1.923 -2.088 1.00 0.00 H +HETATM 97 C16 AR C 1 -0.446 -3.868 -2.259 1.00 0.00 C +HETATM 98 H6R AR C 1 0.451 -4.323 -2.581 1.00 0.00 H +HETATM 99 C15 AR C 1 -1.586 -4.498 -2.499 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.567 -5.502 -2.910 1.00 0.00 H +HETATM 101 C14 AR C 1 -3.002 -3.967 -2.287 1.00 0.00 C +HETATM 102 H4R AR C 1 -3.414 -3.844 -3.265 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.989 -2.986 -1.756 1.00 0.00 H +HETATM 104 C13 AR C 1 -3.920 -4.971 -1.537 1.00 0.00 C +HETATM 105 H3R AR C 1 -3.883 -5.847 -2.120 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.502 -5.190 -0.565 1.00 0.00 H +HETATM 107 C12 AR C 1 -5.456 -4.551 -1.455 1.00 0.00 C +HETATM 108 H2R AR C 1 -5.933 -5.366 -0.881 1.00 0.00 H +HETATM 109 H2S AR C 1 -5.904 -4.270 -2.407 1.00 0.00 H +HETATM 110 C117 AR C 1 0.631 -0.896 4.712 1.00 0.00 C +HETATM 111 H17R AR C 1 0.872 -0.334 5.709 1.00 0.00 H +HETATM 112 H17S AR C 1 1.457 -0.412 4.184 1.00 0.00 H +HETATM 113 C118 AR C 1 -0.671 -0.405 4.058 1.00 0.00 C +HETATM 114 H18R AR C 1 -0.525 0.642 3.698 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.954 -0.978 3.196 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.929 -0.359 4.943 1.00 0.00 C +HETATM 117 H19R AR C 1 -2.703 0.005 4.254 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.147 -1.331 5.242 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.800 0.476 6.208 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.787 0.452 6.675 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.425 1.465 5.825 1.00 0.00 H +HETATM 122 H20T AR C 1 -1.127 -0.061 6.813 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 1.731 -4.632 0.826 1.00 0.00 C -HETATM 125 H16R DHA D 1 2.491 -3.893 0.379 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.278 -6.013 0.633 1.00 0.00 C -HETATM 127 H15R DHA D 1 2.290 -6.581 1.590 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.285 -6.021 0.822 1.00 0.00 H -HETATM 129 C114 DHA D 1 1.694 -6.813 -0.602 1.00 0.00 C -HETATM 130 H14R DHA D 1 1.494 -7.839 -0.291 1.00 0.00 H -HETATM 131 C113 DHA D 1 1.436 -6.353 -1.737 1.00 0.00 C -HETATM 132 H13R DHA D 1 0.443 -6.848 -2.284 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.884 -5.128 -2.249 1.00 0.00 C -HETATM 134 H12R DHA D 1 2.133 -5.321 -3.297 1.00 0.00 H -HETATM 135 H12S DHA D 1 2.716 -4.477 -1.810 1.00 0.00 H -HETATM 136 C111 DHA D 1 0.640 -4.184 -2.217 1.00 0.00 C -HETATM 137 H11R DHA D 1 0.130 -4.042 -1.269 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.187 -3.514 -3.226 1.00 0.00 C -HETATM 139 H10R DHA D 1 -0.617 -2.914 -2.932 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.689 -3.446 -4.686 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.150 -3.438 -5.424 1.00 0.00 H -HETATM 142 H9S DHA D 1 1.291 -4.335 -5.016 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.602 -2.209 -4.749 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.452 -1.175 -4.327 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.865 -2.220 -5.221 1.00 0.00 C -HETATM 146 H7R DHA D 1 3.483 -1.269 -5.154 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.572 -3.434 -5.855 1.00 0.00 C -HETATM 148 H6R DHA D 1 2.925 -4.314 -6.166 1.00 0.00 H -HETATM 149 H6S DHA D 1 3.999 -2.758 -6.689 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.530 -4.007 -4.950 1.00 0.00 C -HETATM 151 H5R DHA D 1 5.166 -3.210 -4.563 1.00 0.00 H -HETATM 152 C14 DHA D 1 4.549 -5.015 -4.154 1.00 0.00 C -HETATM 153 H4R DHA D 1 3.735 -5.869 -4.555 1.00 0.00 H -HETATM 154 C13 DHA D 1 5.500 -5.335 -3.090 1.00 0.00 C -HETATM 155 H3R DHA D 1 6.047 -6.103 -3.553 1.00 0.00 H -HETATM 156 H3S DHA D 1 5.188 -5.933 -2.340 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.389 -4.313 -2.494 1.00 0.00 C -HETATM 158 H2R DHA D 1 7.234 -4.120 -3.126 1.00 0.00 H -HETATM 159 H2S DHA D 1 6.763 -4.080 -1.595 1.00 0.00 H -HETATM 160 C117 DHA D 1 0.534 -4.367 1.417 1.00 0.00 C -HETATM 161 H17R DHA D 1 0.375 -3.236 1.292 1.00 0.00 H -HETATM 162 C118 DHA D 1 -0.538 -5.315 1.887 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.120 -5.864 2.519 1.00 0.00 H -HETATM 164 H18S DHA D 1 -0.982 -5.081 2.846 1.00 0.00 H -HETATM 165 C119 DHA D 1 -1.159 -6.211 0.917 1.00 0.00 C -HETATM 166 H19R DHA D 1 -0.888 -7.118 0.389 1.00 0.00 H -HETATM 167 C120 DHA D 1 -2.423 -5.820 0.345 1.00 0.00 C -HETATM 168 H20R DHA D 1 -2.965 -6.562 -0.212 1.00 0.00 H -HETATM 169 C121 DHA D 1 -3.025 -4.593 0.409 1.00 0.00 C -HETATM 170 H21R DHA D 1 -4.061 -4.638 0.395 1.00 0.00 H -HETATM 171 H21S DHA D 1 -3.268 -4.087 1.245 1.00 0.00 H -HETATM 172 C122 DHA D 1 -2.652 -3.497 -0.686 1.00 0.00 C -HETATM 173 H22R DHA D 1 -3.439 -2.710 -0.737 1.00 0.00 H -HETATM 174 H22S DHA D 1 -2.661 -4.225 -1.478 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.679 -3.254 -0.653 1.00 0.00 H +HETATM 124 C116 DHA D 1 3.185 3.182 -3.203 1.00 0.00 C +HETATM 125 H16R DHA D 1 4.211 3.246 -3.403 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.795 1.740 -2.951 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.710 1.595 -2.836 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.097 1.320 -1.967 1.00 0.00 H +HETATM 129 C114 DHA D 1 3.463 0.812 -3.875 1.00 0.00 C +HETATM 130 H14R DHA D 1 4.336 0.296 -3.531 1.00 0.00 H +HETATM 131 C113 DHA D 1 3.065 0.485 -5.079 1.00 0.00 C +HETATM 132 H13R DHA D 1 3.550 -0.284 -5.646 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.877 1.109 -5.756 1.00 0.00 C +HETATM 134 H12R DHA D 1 2.208 2.005 -6.347 1.00 0.00 H +HETATM 135 H12S DHA D 1 1.110 1.560 -5.087 1.00 0.00 H +HETATM 136 C111 DHA D 1 1.310 0.171 -6.755 1.00 0.00 C +HETATM 137 H11R DHA D 1 1.349 0.460 -7.793 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.793 -1.013 -6.361 1.00 0.00 C +HETATM 139 H10R DHA D 1 0.295 -1.654 -7.112 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.554 -1.545 -5.000 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.424 -1.976 -4.932 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.565 -0.751 -4.263 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.604 -2.556 -4.708 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.543 -3.496 -5.284 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.586 -2.290 -3.834 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.683 -1.342 -3.290 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.782 -3.135 -3.595 1.00 0.00 C +HETATM 148 H6R DHA D 1 3.406 -4.173 -3.264 1.00 0.00 H +HETATM 149 H6S DHA D 1 4.278 -2.736 -2.681 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.656 -3.219 -4.809 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.376 -3.953 -5.559 1.00 0.00 H +HETATM 152 C14 DHA D 1 5.781 -2.514 -4.937 1.00 0.00 C +HETATM 153 H4R DHA D 1 6.404 -2.583 -5.801 1.00 0.00 H +HETATM 154 C13 DHA D 1 6.343 -1.519 -3.935 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.580 -1.219 -3.230 1.00 0.00 H +HETATM 156 H3S DHA D 1 7.150 -1.997 -3.333 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.881 -0.240 -4.718 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.134 0.256 -5.272 1.00 0.00 H +HETATM 159 H2S DHA D 1 7.566 -0.572 -5.422 1.00 0.00 H +HETATM 160 C117 DHA D 1 2.359 4.216 -3.248 1.00 0.00 C +HETATM 161 H17R DHA D 1 2.731 5.177 -3.451 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.901 4.226 -2.933 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.569 3.419 -2.256 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.785 5.211 -2.499 1.00 0.00 H +HETATM 165 C119 DHA D 1 0.252 4.094 -4.266 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.904 4.453 -5.050 1.00 0.00 H +HETATM 167 C120 DHA D 1 -0.836 3.393 -4.639 1.00 0.00 C +HETATM 168 H20R DHA D 1 -1.092 3.292 -5.709 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.758 2.764 -3.663 1.00 0.00 C +HETATM 170 H21R DHA D 1 -1.784 3.339 -2.727 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.743 2.818 -4.049 1.00 0.00 H +HETATM 172 C122 DHA D 1 -1.317 1.324 -3.532 1.00 0.00 C +HETATM 173 H22R DHA D 1 -1.952 0.743 -2.863 1.00 0.00 H +HETATM 174 H22S DHA D 1 -0.303 1.297 -3.116 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.272 0.817 -4.496 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 5.627 -3.014 -2.399 1.00 0.00 C -HETATM 178 O12 PS E 1 5.931 -2.018 -3.035 1.00 0.00 O -HETATM 179 O11 PS E 1 4.566 -3.244 -1.572 1.00 0.00 O -HETATM 180 C1 PS E 1 3.435 -2.058 -1.567 1.00 0.00 C -HETATM 181 HR PS E 1 2.784 -2.427 -0.839 1.00 0.00 H -HETATM 182 HS PS E 1 2.784 -1.820 -2.481 1.00 0.00 H -HETATM 183 C2 PS E 1 3.865 -0.747 -0.740 1.00 0.00 C -HETATM 184 HX PS E 1 2.838 -0.364 -0.457 1.00 0.00 H -HETATM 185 C3 PS E 1 4.504 -1.213 0.500 1.00 0.00 C -HETATM 186 HA PS E 1 5.602 -1.136 0.442 1.00 0.00 H -HETATM 187 HB PS E 1 4.500 -2.343 0.876 1.00 0.00 H -HETATM 188 O31 PS E 1 4.359 -0.373 1.747 1.00 0.00 O -HETATM 189 P31 PS E 1 2.853 -0.095 2.374 1.00 0.00 P -HETATM 190 O32 PS E 1 3.176 -0.065 4.013 1.00 0.00 O -HETATM 191 C31 PS E 1 3.649 1.120 4.688 1.00 0.00 C -HETATM 192 H1A PS E 1 4.305 1.694 3.895 1.00 0.00 H -HETATM 193 H1B PS E 1 4.238 0.968 5.542 1.00 0.00 H -HETATM 194 C32 PS E 1 2.674 2.037 5.157 1.00 0.00 C -HETATM 195 H2A PS E 1 1.970 1.424 5.589 1.00 0.00 H -HETATM 196 N31 PS E 1 2.081 2.707 4.048 1.00 0.00 N -HETATM 197 HN1A PS E 1 1.175 3.141 4.254 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.764 3.573 3.804 1.00 0.00 H -HETATM 199 HN1C PS E 1 1.835 2.050 3.315 1.00 0.00 H -HETATM 200 C33 PS E 1 3.300 3.069 6.186 1.00 0.00 C -HETATM 201 O33 PS E 1 2.112 -1.253 1.913 1.00 0.00 O -HETATM 202 O34 PS E 1 2.367 1.246 1.943 1.00 0.00 O -HETATM 203 O21 PS E 1 4.926 0.132 -1.395 1.00 0.00 O -HETATM 204 C21 PS E 1 4.612 0.575 -2.624 1.00 0.00 C -HETATM 205 O22 PS E 1 3.555 0.496 -3.260 1.00 0.00 O -HETATM 206 O35 PS E 1 3.750 4.057 5.709 1.00 0.00 O -HETATM 207 O36 PS E 1 3.159 2.721 7.330 1.00 0.00 O +HETATM 177 C11 PS E 1 7.587 0.704 -3.741 1.00 0.00 C +HETATM 178 O12 PS E 1 8.733 0.541 -3.379 1.00 0.00 O +HETATM 179 O11 PS E 1 6.801 1.675 -3.265 1.00 0.00 O +HETATM 180 C1 PS E 1 7.253 2.429 -2.098 1.00 0.00 C +HETATM 181 HR PS E 1 7.042 3.489 -2.313 1.00 0.00 H +HETATM 182 HS PS E 1 8.339 2.419 -1.971 1.00 0.00 H +HETATM 183 C2 PS E 1 6.425 2.040 -0.854 1.00 0.00 C +HETATM 184 HX PS E 1 6.996 2.377 0.009 1.00 0.00 H +HETATM 185 C3 PS E 1 6.369 0.478 -0.765 1.00 0.00 C +HETATM 186 HA PS E 1 7.379 0.109 -0.837 1.00 0.00 H +HETATM 187 HB PS E 1 5.813 0.026 -1.584 1.00 0.00 H +HETATM 188 O31 PS E 1 5.956 -0.004 0.550 1.00 0.00 O +HETATM 189 P31 PS E 1 5.848 -1.622 0.776 1.00 0.00 P +HETATM 190 O32 PS E 1 4.604 -2.082 -0.110 1.00 0.00 O +HETATM 191 C31 PS E 1 3.407 -1.327 -0.314 1.00 0.00 C +HETATM 192 H1A PS E 1 2.593 -2.060 -0.597 1.00 0.00 H +HETATM 193 H1B PS E 1 3.646 -0.617 -1.098 1.00 0.00 H +HETATM 194 C32 PS E 1 2.863 -0.544 0.884 1.00 0.00 C +HETATM 195 H2A PS E 1 3.532 0.269 1.046 1.00 0.00 H +HETATM 196 N31 PS E 1 2.878 -1.375 2.116 1.00 0.00 N +HETATM 197 HN1A PS E 1 3.839 -1.398 2.550 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.157 -0.974 2.780 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.555 -2.293 1.931 1.00 0.00 H +HETATM 200 C33 PS E 1 1.482 0.065 0.594 1.00 0.00 C +HETATM 201 O33 PS E 1 5.409 -1.907 2.203 1.00 0.00 O +HETATM 202 O34 PS E 1 7.046 -2.309 0.208 1.00 0.00 O +HETATM 203 O21 PS E 1 5.104 2.577 -0.743 1.00 0.00 O +HETATM 204 C21 PS E 1 4.892 3.648 0.067 1.00 0.00 C +HETATM 205 O22 PS E 1 5.817 4.267 0.526 1.00 0.00 O +HETATM 206 O35 PS E 1 0.695 0.033 1.543 1.00 0.00 O +HETATM 207 O36 PS E 1 1.273 0.443 -0.530 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 8.431 1.070 0.839 1.00 0.00 H -HETATM 210 C112 LAL F 1 8.017 -0.012 1.034 1.00 0.00 C -HETATM 211 H12R LAL F 1 8.936 -0.736 0.620 1.00 0.00 H -HETATM 212 H12S LAL F 1 7.248 -0.433 0.361 1.00 0.00 H -HETATM 213 C111 LAL F 1 7.813 0.316 2.502 1.00 0.00 C -HETATM 214 H11R LAL F 1 8.697 0.042 2.972 1.00 0.00 H -HETATM 215 H11S LAL F 1 7.055 -0.437 2.815 1.00 0.00 H -HETATM 216 C110 LAL F 1 7.402 1.766 2.794 1.00 0.00 C -HETATM 217 H10R LAL F 1 8.325 2.345 3.261 1.00 0.00 H -HETATM 218 H10S LAL F 1 6.582 1.660 3.397 1.00 0.00 H -HETATM 219 C19 LAL F 1 6.575 2.550 1.871 1.00 0.00 C -HETATM 220 H9R LAL F 1 5.728 1.829 1.717 1.00 0.00 H -HETATM 221 H9S LAL F 1 6.954 2.912 1.013 1.00 0.00 H -HETATM 222 C18 LAL F 1 5.868 3.833 2.448 1.00 0.00 C -HETATM 223 H8R LAL F 1 6.430 4.549 2.641 1.00 0.00 H -HETATM 224 H8S LAL F 1 5.355 3.581 3.352 1.00 0.00 H -HETATM 225 C17 LAL F 1 4.830 4.410 1.498 1.00 0.00 C -HETATM 226 H7R LAL F 1 4.149 5.073 2.143 1.00 0.00 H -HETATM 227 H7S LAL F 1 4.092 3.703 1.196 1.00 0.00 H -HETATM 228 C16 LAL F 1 5.238 5.215 0.285 1.00 0.00 C -HETATM 229 H6R LAL F 1 6.229 5.501 0.072 1.00 0.00 H -HETATM 230 H6S LAL F 1 4.769 6.220 0.188 1.00 0.00 H -HETATM 231 C15 LAL F 1 4.970 4.551 -1.134 1.00 0.00 C -HETATM 232 H5R LAL F 1 5.327 5.103 -1.861 1.00 0.00 H -HETATM 233 H5S LAL F 1 3.942 4.681 -1.401 1.00 0.00 H -HETATM 234 C14 LAL F 1 5.749 3.240 -1.447 1.00 0.00 C -HETATM 235 H4R LAL F 1 5.801 2.319 -0.649 1.00 0.00 H -HETATM 236 H4S LAL F 1 6.785 3.526 -1.772 1.00 0.00 H -HETATM 237 C13 LAL F 1 5.322 2.703 -2.927 1.00 0.00 C -HETATM 238 H3R LAL F 1 4.311 3.033 -3.365 1.00 0.00 H -HETATM 239 H3S LAL F 1 5.954 3.515 -3.572 1.00 0.00 H -HETATM 240 C12 LAL F 1 5.708 1.334 -3.072 1.00 0.00 C -HETATM 241 H2R LAL F 1 5.663 0.619 -3.922 1.00 0.00 H -HETATM 242 H2S LAL F 1 6.615 1.228 -2.476 1.00 0.00 H +HETATM 209 H12T LAL F 1 4.939 -1.315 6.113 1.00 0.00 H +HETATM 210 C112 LAL F 1 5.060 -0.683 5.260 1.00 0.00 C +HETATM 211 H12R LAL F 1 4.868 -1.234 4.341 1.00 0.00 H +HETATM 212 H12S LAL F 1 6.129 -0.483 5.123 1.00 0.00 H +HETATM 213 C111 LAL F 1 4.263 0.560 5.352 1.00 0.00 C +HETATM 214 H11R LAL F 1 4.425 1.134 6.267 1.00 0.00 H +HETATM 215 H11S LAL F 1 3.267 0.130 5.343 1.00 0.00 H +HETATM 216 C110 LAL F 1 4.518 1.438 4.078 1.00 0.00 C +HETATM 217 H10R LAL F 1 4.414 0.828 3.223 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.571 1.694 4.104 1.00 0.00 H +HETATM 219 C19 LAL F 1 3.598 2.668 4.018 1.00 0.00 C +HETATM 220 H9R LAL F 1 3.958 3.214 3.100 1.00 0.00 H +HETATM 221 H9S LAL F 1 3.807 3.316 4.831 1.00 0.00 H +HETATM 222 C18 LAL F 1 2.067 2.379 4.046 1.00 0.00 C +HETATM 223 H8R LAL F 1 1.862 1.732 4.895 1.00 0.00 H +HETATM 224 H8S LAL F 1 1.673 1.862 3.126 1.00 0.00 H +HETATM 225 C17 LAL F 1 1.229 3.655 4.121 1.00 0.00 C +HETATM 226 H7R LAL F 1 1.212 4.098 5.112 1.00 0.00 H +HETATM 227 H7S LAL F 1 0.234 3.316 3.851 1.00 0.00 H +HETATM 228 C16 LAL F 1 1.618 4.789 3.199 1.00 0.00 C +HETATM 229 H6R LAL F 1 2.723 4.800 3.073 1.00 0.00 H +HETATM 230 H6S LAL F 1 1.374 5.674 3.819 1.00 0.00 H +HETATM 231 C15 LAL F 1 1.018 4.866 1.866 1.00 0.00 C +HETATM 232 H5R LAL F 1 1.305 5.779 1.460 1.00 0.00 H +HETATM 233 H5S LAL F 1 -0.049 4.977 1.905 1.00 0.00 H +HETATM 234 C14 LAL F 1 1.129 3.680 0.871 1.00 0.00 C +HETATM 235 H4R LAL F 1 0.627 3.925 -0.092 1.00 0.00 H +HETATM 236 H4S LAL F 1 0.386 2.902 1.240 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.463 3.094 0.548 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.818 2.512 1.359 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.404 2.448 -0.276 1.00 0.00 H +HETATM 240 C12 LAL F 1 3.512 4.264 0.204 1.00 0.00 C +HETATM 241 H2R LAL F 1 3.654 4.974 0.997 1.00 0.00 H +HETATM 242 H2S LAL F 1 3.347 4.785 -0.773 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 2 -HETATM 1 C12 OL A 1 -4.975 3.498 -0.920 1.00 0.00 C -HETATM 2 H2R OL A 1 -5.646 4.247 -0.589 1.00 0.00 H -HETATM 3 H2S OL A 1 -4.015 3.481 -0.291 1.00 0.00 H -HETATM 4 C13 OL A 1 -5.685 2.197 -0.708 1.00 0.00 C -HETATM 5 H3R OL A 1 -4.996 1.339 -0.715 1.00 0.00 H -HETATM 6 H3S OL A 1 -6.102 2.221 0.298 1.00 0.00 H -HETATM 7 C14 OL A 1 -6.751 1.902 -1.693 1.00 0.00 C -HETATM 8 H4R OL A 1 -7.620 1.507 -1.179 1.00 0.00 H -HETATM 9 H4S OL A 1 -7.178 2.790 -2.047 1.00 0.00 H -HETATM 10 C15 OL A 1 -6.475 0.947 -2.847 1.00 0.00 C -HETATM 11 H5R OL A 1 -5.845 1.528 -3.628 1.00 0.00 H -HETATM 12 H5S OL A 1 -7.416 0.745 -3.471 1.00 0.00 H -HETATM 13 C16 OL A 1 -5.800 -0.446 -2.724 1.00 0.00 C -HETATM 14 H6R OL A 1 -5.937 -0.946 -3.676 1.00 0.00 H -HETATM 15 H6S OL A 1 -4.791 -0.391 -2.416 1.00 0.00 H -HETATM 16 C17 OL A 1 -6.539 -1.263 -1.748 1.00 0.00 C -HETATM 17 H7R OL A 1 -6.429 -0.883 -0.713 1.00 0.00 H -HETATM 18 H7S OL A 1 -7.630 -1.303 -2.057 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.943 -2.699 -1.752 1.00 0.00 C -HETATM 20 H8R OL A 1 -6.257 -3.140 -2.738 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.904 -2.740 -1.683 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.616 -3.510 -0.738 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.283 -4.203 -1.160 1.00 0.00 H -HETATM 24 C110 OL A 1 -6.539 -3.339 0.607 1.00 0.00 C -HETATM 25 H10R OL A 1 -7.211 -3.870 1.325 1.00 0.00 H -HETATM 26 C111 OL A 1 -5.670 -2.408 1.315 1.00 0.00 C -HETATM 27 H11R OL A 1 -4.876 -2.844 1.926 1.00 0.00 H -HETATM 28 H11S OL A 1 -5.052 -1.779 0.663 1.00 0.00 H -HETATM 29 C112 OL A 1 -6.531 -1.478 2.034 1.00 0.00 C -HETATM 30 H12R OL A 1 -7.342 -1.089 1.447 1.00 0.00 H -HETATM 31 H12S OL A 1 -7.001 -2.140 2.814 1.00 0.00 H -HETATM 32 C113 OL A 1 -5.891 -0.333 2.800 1.00 0.00 C -HETATM 33 H13R OL A 1 -5.145 -0.665 3.483 1.00 0.00 H -HETATM 34 H13S OL A 1 -5.355 0.256 2.023 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.945 0.568 3.472 1.00 0.00 C -HETATM 36 H14R OL A 1 -7.981 0.590 2.871 1.00 0.00 H -HETATM 37 H14S OL A 1 -7.226 0.039 4.371 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.489 2.015 3.694 1.00 0.00 C -HETATM 39 H15R OL A 1 -6.394 2.443 2.658 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.440 2.547 4.074 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.265 2.240 4.649 1.00 0.00 C -HETATM 42 H16R OL A 1 -5.566 1.984 5.815 1.00 0.00 H -HETATM 43 H16S OL A 1 -4.467 1.497 4.448 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.594 3.663 4.705 1.00 0.00 C -HETATM 45 H17R OL A 1 -3.889 3.705 5.408 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.077 3.992 3.712 1.00 0.00 H -HETATM 47 C118 OL A 1 -5.591 4.727 4.942 1.00 0.00 C -HETATM 48 H18R OL A 1 -5.048 5.637 4.919 1.00 0.00 H -HETATM 49 H18S OL A 1 -5.939 4.732 5.984 1.00 0.00 H -HETATM 50 H18T OL A 1 -6.489 4.823 4.348 1.00 0.00 H +HETATM 1 C12 OL A 1 -1.811 1.235 -0.039 1.00 0.00 C +HETATM 2 H2R OL A 1 -1.077 1.264 0.748 1.00 0.00 H +HETATM 3 H2S OL A 1 -1.195 1.178 -0.922 1.00 0.00 H +HETATM 4 C13 OL A 1 -2.627 2.543 -0.101 1.00 0.00 C +HETATM 5 H3R OL A 1 -1.974 3.326 -0.536 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.325 2.547 -0.914 1.00 0.00 H +HETATM 7 C14 OL A 1 -3.210 3.107 1.140 1.00 0.00 C +HETATM 8 H4R OL A 1 -3.487 4.191 1.091 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.169 2.625 1.055 1.00 0.00 H +HETATM 10 C15 OL A 1 -2.578 2.767 2.546 1.00 0.00 C +HETATM 11 H5R OL A 1 -2.477 1.702 2.581 1.00 0.00 H +HETATM 12 H5S OL A 1 -1.547 3.221 2.531 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.233 3.332 3.773 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.891 2.878 4.734 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.059 4.361 3.736 1.00 0.00 H +HETATM 16 C17 OL A 1 -4.778 3.270 3.797 1.00 0.00 C +HETATM 17 H7R OL A 1 -5.023 3.686 4.790 1.00 0.00 H +HETATM 18 H7S OL A 1 -5.214 3.927 3.070 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.307 1.823 3.543 1.00 0.00 C +HETATM 20 H8R OL A 1 -4.758 1.424 2.631 1.00 0.00 H +HETATM 21 H8S OL A 1 -5.060 1.191 4.348 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.747 1.741 3.402 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.352 1.925 4.253 1.00 0.00 H +HETATM 24 C110 OL A 1 -7.464 1.398 2.269 1.00 0.00 C +HETATM 25 H10R OL A 1 -8.492 1.326 2.276 1.00 0.00 H +HETATM 26 C111 OL A 1 -6.920 1.063 0.917 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.856 1.002 0.814 1.00 0.00 H +HETATM 28 H11S OL A 1 -7.192 0.005 0.754 1.00 0.00 H +HETATM 29 C112 OL A 1 -7.568 2.006 -0.077 1.00 0.00 C +HETATM 30 H12R OL A 1 -8.538 2.207 0.258 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.996 2.955 -0.131 1.00 0.00 H +HETATM 32 C113 OL A 1 -7.698 1.273 -1.450 1.00 0.00 C +HETATM 33 H13R OL A 1 -8.527 0.560 -1.314 1.00 0.00 H +HETATM 34 H13S OL A 1 -8.121 2.000 -2.247 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.413 0.633 -2.001 1.00 0.00 C +HETATM 36 H14R OL A 1 -5.688 1.386 -2.282 1.00 0.00 H +HETATM 37 H14S OL A 1 -5.913 0.033 -1.257 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.664 -0.282 -3.285 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.418 -0.907 -2.848 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.155 0.297 -4.098 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.495 -1.200 -3.631 1.00 0.00 C +HETATM 42 H16R OL A 1 -5.035 -1.657 -2.803 1.00 0.00 H +HETATM 43 H16S OL A 1 -6.044 -1.920 -4.282 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.423 -0.451 -4.423 1.00 0.00 C +HETATM 45 H17R OL A 1 -4.747 0.103 -5.396 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.031 0.314 -3.784 1.00 0.00 H +HETATM 47 C118 OL A 1 -3.266 -1.348 -4.757 1.00 0.00 C +HETATM 48 H18R OL A 1 -2.535 -0.769 -5.375 1.00 0.00 H +HETATM 49 H18S OL A 1 -3.540 -2.237 -5.372 1.00 0.00 H +HETATM 50 H18T OL A 1 -2.741 -1.817 -3.956 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -4.364 3.689 -2.250 1.00 0.00 C -HETATM 53 O12 PH- B 1 -4.793 4.540 -3.065 1.00 0.00 O -HETATM 54 O11 PH- B 1 -3.324 2.833 -2.537 1.00 0.00 O -HETATM 55 C1 PH- B 1 -2.845 2.591 -3.870 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.325 3.477 -4.165 1.00 0.00 H -HETATM 57 HS PH- B 1 -3.583 2.192 -4.558 1.00 0.00 H -HETATM 58 C2 PH- B 1 -1.762 1.496 -3.836 1.00 0.00 C -HETATM 59 HX PH- B 1 -2.092 0.562 -3.370 1.00 0.00 H -HETATM 60 C3 PH- B 1 -1.135 1.134 -5.253 1.00 0.00 C -HETATM 61 HA PH- B 1 -0.072 1.086 -5.208 1.00 0.00 H -HETATM 62 HB PH- B 1 -1.451 1.779 -5.942 1.00 0.00 H -HETATM 63 O31 PH- B 1 -1.511 -0.201 -5.610 1.00 0.00 O -HETATM 64 P31 PH- B 1 -3.047 -0.766 -5.720 1.00 0.00 P -HETATM 65 O32 PH- B 1 -3.323 -1.323 -4.276 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -3.232 -2.255 -4.702 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.027 0.219 -6.089 1.00 0.00 O -HETATM 68 O34 PH- B 1 -3.030 -2.141 -6.279 1.00 0.00 O -HETATM 69 O21 PH- B 1 -0.598 1.866 -3.085 1.00 0.00 O -HETATM 70 C21 PH- B 1 0.123 2.987 -3.249 1.00 0.00 C -HETATM 71 O22 PH- B 1 -0.219 3.909 -3.956 1.00 0.00 O +HETATM 52 C11 PH- B 1 -2.685 -0.009 0.055 1.00 0.00 C +HETATM 53 O12 PH- B 1 -3.157 -0.533 -0.922 1.00 0.00 O +HETATM 54 O11 PH- B 1 -2.763 -0.451 1.327 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.198 -1.771 1.596 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.960 -2.021 2.643 1.00 0.00 H +HETATM 57 HS PH- B 1 -2.537 -2.419 1.021 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.718 -2.067 1.167 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.146 -1.184 0.755 1.00 0.00 H +HETATM 60 C3 PH- B 1 -5.501 -2.512 2.412 1.00 0.00 C +HETATM 61 HA PH- B 1 -5.352 -3.521 2.698 1.00 0.00 H +HETATM 62 HB PH- B 1 -6.512 -2.355 2.164 1.00 0.00 H +HETATM 63 O31 PH- B 1 -5.280 -1.697 3.522 1.00 0.00 O +HETATM 64 P31 PH- B 1 -5.715 -2.113 5.035 1.00 0.00 P +HETATM 65 O32 PH- B 1 -7.173 -1.732 5.254 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -7.301 -2.682 5.479 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.993 -1.298 6.054 1.00 0.00 O +HETATM 68 O34 PH- B 1 -6.035 -3.517 5.250 1.00 0.00 O +HETATM 69 O21 PH- B 1 -4.625 -3.134 0.148 1.00 0.00 O +HETATM 70 C21 PH- B 1 -5.702 -3.339 -0.653 1.00 0.00 C +HETATM 71 O22 PH- B 1 -6.809 -2.876 -0.469 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 -2.497 -1.305 3.915 1.00 0.00 C -HETATM 74 H16R AR C 1 -3.113 -1.895 3.307 1.00 0.00 H -HETATM 75 H16S AR C 1 -3.089 -0.455 4.176 1.00 0.00 H -HETATM 76 C115 AR C 1 -1.959 -1.932 5.149 1.00 0.00 C -HETATM 77 H15R AR C 1 -1.437 -2.897 4.956 1.00 0.00 H -HETATM 78 C114 AR C 1 -1.930 -1.260 6.345 1.00 0.00 C -HETATM 79 H14R AR C 1 -1.447 -1.701 7.226 1.00 0.00 H -HETATM 80 C113 AR C 1 -2.518 0.117 6.680 1.00 0.00 C -HETATM 81 H13R AR C 1 -3.174 0.049 7.501 1.00 0.00 H -HETATM 82 H13S AR C 1 -3.160 0.487 5.999 1.00 0.00 H -HETATM 83 C112 AR C 1 -1.564 1.234 6.927 1.00 0.00 C -HETATM 84 H12R AR C 1 -1.183 1.026 7.911 1.00 0.00 H -HETATM 85 C111 AR C 1 -1.084 2.329 6.204 1.00 0.00 C -HETATM 86 H11R AR C 1 -0.319 2.814 6.724 1.00 0.00 H -HETATM 87 C110 AR C 1 -1.391 2.611 4.756 1.00 0.00 C -HETATM 88 H10R AR C 1 -2.364 2.274 4.531 1.00 0.00 H -HETATM 89 H10S AR C 1 -0.742 1.921 4.305 1.00 0.00 H -HETATM 90 C19 AR C 1 -1.151 4.030 4.324 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.882 4.650 5.154 1.00 0.00 H -HETATM 92 C18 AR C 1 -1.267 4.502 3.092 1.00 0.00 C -HETATM 93 H8R AR C 1 -1.221 5.536 2.966 1.00 0.00 H -HETATM 94 C17 AR C 1 -1.534 3.645 1.959 1.00 0.00 C -HETATM 95 H7R AR C 1 -2.671 3.286 1.955 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.898 2.790 2.052 1.00 0.00 H -HETATM 97 C16 AR C 1 -1.344 4.405 0.640 1.00 0.00 C -HETATM 98 H6R AR C 1 -2.342 4.870 0.353 1.00 0.00 H -HETATM 99 C15 AR C 1 -0.280 4.351 -0.216 1.00 0.00 C -HETATM 100 H5R AR C 1 -0.135 5.046 -1.017 1.00 0.00 H -HETATM 101 C14 AR C 1 1.059 3.766 0.028 1.00 0.00 C -HETATM 102 H4R AR C 1 1.113 3.352 1.007 1.00 0.00 H -HETATM 103 H4S AR C 1 1.973 4.396 0.048 1.00 0.00 H -HETATM 104 C13 AR C 1 1.254 2.574 -0.989 1.00 0.00 C -HETATM 105 H3R AR C 1 0.576 1.698 -0.866 1.00 0.00 H -HETATM 106 H3S AR C 1 2.179 2.143 -0.702 1.00 0.00 H -HETATM 107 C12 AR C 1 1.386 2.969 -2.473 1.00 0.00 C -HETATM 108 H2R AR C 1 1.857 3.899 -2.641 1.00 0.00 H -HETATM 109 H2S AR C 1 1.985 2.234 -3.027 1.00 0.00 H -HETATM 110 C117 AR C 1 -1.252 -0.709 3.276 1.00 0.00 C -HETATM 111 H17R AR C 1 -0.569 -0.199 4.013 1.00 0.00 H -HETATM 112 H17S AR C 1 -0.519 -1.516 3.007 1.00 0.00 H -HETATM 113 C118 AR C 1 -1.533 0.253 2.112 1.00 0.00 C -HETATM 114 H18R AR C 1 -2.237 1.025 2.406 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.605 0.800 1.752 1.00 0.00 H -HETATM 116 C119 AR C 1 -2.046 -0.653 0.883 1.00 0.00 C -HETATM 117 H19R AR C 1 -1.415 -1.501 0.796 1.00 0.00 H -HETATM 118 H19S AR C 1 -3.039 -1.005 0.959 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.894 -0.008 -0.519 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.180 -0.726 -1.234 1.00 0.00 H -HETATM 121 H20S AR C 1 -0.806 0.110 -0.653 1.00 0.00 H -HETATM 122 H20T AR C 1 -2.413 0.976 -0.644 1.00 0.00 H +HETATM 73 C116 AR C 1 0.920 -2.467 4.805 1.00 0.00 C +HETATM 74 H16R AR C 1 0.441 -2.962 3.942 1.00 0.00 H +HETATM 75 H16S AR C 1 0.427 -2.862 5.673 1.00 0.00 H +HETATM 76 C115 AR C 1 2.357 -2.761 4.929 1.00 0.00 C +HETATM 77 H15R AR C 1 2.795 -2.195 5.701 1.00 0.00 H +HETATM 78 C114 AR C 1 3.099 -3.640 4.189 1.00 0.00 C +HETATM 79 H14R AR C 1 4.162 -3.799 4.368 1.00 0.00 H +HETATM 80 C113 AR C 1 2.544 -4.731 3.237 1.00 0.00 C +HETATM 81 H13R AR C 1 1.458 -4.818 3.379 1.00 0.00 H +HETATM 82 H13S AR C 1 2.918 -5.632 3.576 1.00 0.00 H +HETATM 83 C112 AR C 1 2.927 -4.440 1.805 1.00 0.00 C +HETATM 84 H12R AR C 1 3.990 -4.365 1.676 1.00 0.00 H +HETATM 85 C111 AR C 1 2.135 -4.374 0.729 1.00 0.00 C +HETATM 86 H11R AR C 1 2.593 -4.052 -0.234 1.00 0.00 H +HETATM 87 C110 AR C 1 0.687 -4.637 0.748 1.00 0.00 C +HETATM 88 H10R AR C 1 0.459 -5.214 1.611 1.00 0.00 H +HETATM 89 H10S AR C 1 0.433 -5.367 -0.086 1.00 0.00 H +HETATM 90 C19 AR C 1 -0.064 -3.297 0.655 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.275 -2.937 1.672 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.344 -2.583 -0.425 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.631 -1.537 -0.322 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.273 -2.962 -1.909 1.00 0.00 C +HETATM 95 H7R AR C 1 0.661 -2.632 -2.299 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.845 -2.223 -2.397 1.00 0.00 H +HETATM 97 C16 AR C 1 -0.501 -4.399 -2.279 1.00 0.00 C +HETATM 98 H6R AR C 1 0.481 -4.826 -2.351 1.00 0.00 H +HETATM 99 C15 AR C 1 -1.693 -4.926 -2.491 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.780 -5.917 -2.838 1.00 0.00 H +HETATM 101 C14 AR C 1 -2.951 -4.157 -2.232 1.00 0.00 C +HETATM 102 H4R AR C 1 -3.314 -3.722 -3.114 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.879 -3.311 -1.543 1.00 0.00 H +HETATM 104 C13 AR C 1 -4.080 -5.076 -1.705 1.00 0.00 C +HETATM 105 H3R AR C 1 -4.233 -5.938 -2.397 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.735 -5.442 -0.709 1.00 0.00 H +HETATM 107 C12 AR C 1 -5.433 -4.440 -1.657 1.00 0.00 C +HETATM 108 H2R AR C 1 -6.107 -5.276 -1.417 1.00 0.00 H +HETATM 109 H2S AR C 1 -5.700 -4.006 -2.643 1.00 0.00 H +HETATM 110 C117 AR C 1 0.700 -0.994 4.651 1.00 0.00 C +HETATM 111 H17R AR C 1 0.861 -0.331 5.582 1.00 0.00 H +HETATM 112 H17S AR C 1 1.481 -0.547 4.002 1.00 0.00 H +HETATM 113 C118 AR C 1 -0.675 -0.621 4.098 1.00 0.00 C +HETATM 114 H18R AR C 1 -0.688 0.463 3.698 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.807 -1.321 3.256 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.785 -0.709 5.112 1.00 0.00 C +HETATM 117 H19R AR C 1 -2.802 -0.642 4.627 1.00 0.00 H +HETATM 118 H19S AR C 1 -1.737 -1.804 5.387 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.740 0.244 6.320 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.683 0.189 6.838 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.509 1.245 5.929 1.00 0.00 H +HETATM 122 H20T AR C 1 -1.005 -0.206 6.939 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 1.447 -4.361 1.093 1.00 0.00 C -HETATM 125 H16R DHA D 1 1.710 -3.281 1.028 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.534 -5.213 0.557 1.00 0.00 C -HETATM 127 H15R DHA D 1 3.271 -5.425 1.330 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.087 -4.725 -0.270 1.00 0.00 H -HETATM 129 C114 DHA D 1 1.998 -6.505 -0.077 1.00 0.00 C -HETATM 130 H14R DHA D 1 1.846 -7.402 0.482 1.00 0.00 H -HETATM 131 C113 DHA D 1 1.458 -6.668 -1.294 1.00 0.00 C -HETATM 132 H13R DHA D 1 1.020 -7.604 -1.641 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.450 -5.525 -2.178 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.610 -5.907 -3.197 1.00 0.00 H -HETATM 135 H12S DHA D 1 2.203 -4.736 -1.982 1.00 0.00 H -HETATM 136 C111 DHA D 1 0.187 -4.729 -2.263 1.00 0.00 C -HETATM 137 H11R DHA D 1 -0.420 -4.573 -1.347 1.00 0.00 H -HETATM 138 C110 DHA D 1 -0.360 -4.148 -3.301 1.00 0.00 C -HETATM 139 H10R DHA D 1 -1.287 -3.547 -3.146 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.237 -3.974 -4.683 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.547 -3.761 -5.432 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.695 -4.864 -5.050 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.118 -2.762 -4.733 1.00 0.00 C -HETATM 144 H8R DHA D 1 0.629 -1.920 -4.187 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.346 -2.673 -5.204 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.925 -1.721 -5.170 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.144 -3.731 -5.912 1.00 0.00 C -HETATM 148 H6R DHA D 1 2.615 -4.661 -6.109 1.00 0.00 H -HETATM 149 H6S DHA D 1 3.508 -3.317 -6.807 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.163 -4.008 -4.899 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.762 -3.188 -4.709 1.00 0.00 H -HETATM 152 C14 DHA D 1 4.178 -5.102 -4.157 1.00 0.00 C -HETATM 153 H4R DHA D 1 3.286 -5.776 -4.339 1.00 0.00 H -HETATM 154 C13 DHA D 1 5.178 -5.411 -3.032 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.693 -6.225 -3.584 1.00 0.00 H -HETATM 156 H3S DHA D 1 4.705 -5.796 -2.151 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.048 -4.284 -2.401 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.803 -4.005 -3.139 1.00 0.00 H -HETATM 159 H2S DHA D 1 6.364 -4.689 -1.500 1.00 0.00 H -HETATM 160 C117 DHA D 1 0.253 -4.671 1.733 1.00 0.00 C -HETATM 161 H17R DHA D 1 -0.323 -3.812 1.990 1.00 0.00 H -HETATM 162 C118 DHA D 1 -0.343 -5.940 2.108 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.422 -6.743 2.225 1.00 0.00 H -HETATM 164 H18S DHA D 1 -1.067 -5.930 2.848 1.00 0.00 H -HETATM 165 C119 DHA D 1 -1.063 -6.602 0.897 1.00 0.00 C -HETATM 166 H19R DHA D 1 -0.515 -7.428 0.458 1.00 0.00 H -HETATM 167 C120 DHA D 1 -2.234 -6.246 0.251 1.00 0.00 C -HETATM 168 H20R DHA D 1 -2.522 -6.767 -0.578 1.00 0.00 H -HETATM 169 C121 DHA D 1 -3.103 -5.063 0.611 1.00 0.00 C -HETATM 170 H21R DHA D 1 -4.111 -5.273 0.611 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.793 -4.704 1.569 1.00 0.00 H -HETATM 172 C122 DHA D 1 -2.904 -3.940 -0.351 1.00 0.00 C -HETATM 173 H22R DHA D 1 -3.521 -2.950 -0.241 1.00 0.00 H -HETATM 174 H22S DHA D 1 -2.996 -4.346 -1.377 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.849 -3.748 -0.125 1.00 0.00 H +HETATM 124 C116 DHA D 1 3.343 3.071 -3.104 1.00 0.00 C +HETATM 125 H16R DHA D 1 4.375 3.237 -3.229 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.866 1.638 -2.912 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.783 1.530 -2.944 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.155 1.312 -1.904 1.00 0.00 H +HETATM 129 C114 DHA D 1 3.543 0.779 -3.866 1.00 0.00 C +HETATM 130 H14R DHA D 1 4.487 0.376 -3.556 1.00 0.00 H +HETATM 131 C113 DHA D 1 3.116 0.616 -5.172 1.00 0.00 C +HETATM 132 H13R DHA D 1 3.579 0.044 -5.927 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.764 1.120 -5.645 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.881 2.122 -6.052 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.964 1.228 -4.871 1.00 0.00 H +HETATM 136 C111 DHA D 1 1.199 0.223 -6.703 1.00 0.00 C +HETATM 137 H11R DHA D 1 1.240 0.666 -7.712 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.647 -0.961 -6.560 1.00 0.00 C +HETATM 139 H10R DHA D 1 0.317 -1.560 -7.457 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.482 -1.766 -5.334 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.413 -2.353 -5.353 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.254 -1.086 -4.534 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.671 -2.606 -5.025 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.881 -3.352 -5.780 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.412 -2.365 -3.967 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.128 -1.510 -3.343 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.640 -3.010 -3.587 1.00 0.00 C +HETATM 148 H6R DHA D 1 3.457 -3.981 -3.165 1.00 0.00 H +HETATM 149 H6S DHA D 1 4.111 -2.412 -2.800 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.592 -3.140 -4.734 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.236 -3.757 -5.569 1.00 0.00 H +HETATM 152 C14 DHA D 1 5.826 -2.601 -4.843 1.00 0.00 C +HETATM 153 H4R DHA D 1 6.296 -2.801 -5.795 1.00 0.00 H +HETATM 154 C13 DHA D 1 6.552 -1.768 -3.801 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.988 -1.740 -2.860 1.00 0.00 H +HETATM 156 H3S DHA D 1 7.559 -2.218 -3.589 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.748 -0.396 -4.557 1.00 0.00 C +HETATM 158 H2R DHA D 1 5.788 -0.080 -5.022 1.00 0.00 H +HETATM 159 H2S DHA D 1 7.409 -0.499 -5.408 1.00 0.00 H +HETATM 160 C117 DHA D 1 2.509 4.183 -3.083 1.00 0.00 C +HETATM 161 H17R DHA D 1 2.914 5.153 -3.151 1.00 0.00 H +HETATM 162 C118 DHA D 1 1.012 4.201 -3.064 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.645 3.411 -2.374 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.607 5.104 -2.594 1.00 0.00 H +HETATM 165 C119 DHA D 1 0.437 4.068 -4.467 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.963 4.462 -5.265 1.00 0.00 H +HETATM 167 C120 DHA D 1 -0.777 3.511 -4.688 1.00 0.00 C +HETATM 168 H20R DHA D 1 -1.103 3.433 -5.730 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.644 2.795 -3.722 1.00 0.00 C +HETATM 170 H21R DHA D 1 -1.653 3.244 -2.697 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.698 2.874 -3.939 1.00 0.00 H +HETATM 172 C122 DHA D 1 -1.259 1.332 -3.643 1.00 0.00 C +HETATM 173 H22R DHA D 1 -1.991 0.756 -3.047 1.00 0.00 H +HETATM 174 H22S DHA D 1 -0.224 1.105 -3.234 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.160 0.803 -4.585 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 5.461 -2.961 -2.151 1.00 0.00 C -HETATM 178 O12 PS E 1 5.863 -1.958 -2.673 1.00 0.00 O -HETATM 179 O11 PS E 1 4.478 -3.068 -1.241 1.00 0.00 O -HETATM 180 C1 PS E 1 3.400 -2.052 -1.307 1.00 0.00 C -HETATM 181 HR PS E 1 2.406 -2.411 -0.826 1.00 0.00 H -HETATM 182 HS PS E 1 3.154 -1.807 -2.323 1.00 0.00 H -HETATM 183 C2 PS E 1 3.780 -0.829 -0.422 1.00 0.00 C -HETATM 184 HX PS E 1 2.914 -0.340 -0.331 1.00 0.00 H -HETATM 185 C3 PS E 1 4.282 -1.306 0.906 1.00 0.00 C -HETATM 186 HA PS E 1 5.362 -1.593 0.813 1.00 0.00 H -HETATM 187 HB PS E 1 3.904 -2.293 1.372 1.00 0.00 H -HETATM 188 O31 PS E 1 4.124 -0.348 1.927 1.00 0.00 O -HETATM 189 P31 PS E 1 2.626 0.119 2.339 1.00 0.00 P -HETATM 190 O32 PS E 1 2.502 0.281 3.988 1.00 0.00 O -HETATM 191 C31 PS E 1 3.064 1.389 4.629 1.00 0.00 C -HETATM 192 H1A PS E 1 4.008 1.790 4.195 1.00 0.00 H -HETATM 193 H1B PS E 1 3.237 1.032 5.637 1.00 0.00 H -HETATM 194 C32 PS E 1 1.959 2.571 4.681 1.00 0.00 C -HETATM 195 H2A PS E 1 1.008 2.098 5.039 1.00 0.00 H -HETATM 196 N31 PS E 1 1.724 3.293 3.351 1.00 0.00 N -HETATM 197 HN1A PS E 1 0.926 3.782 3.366 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.609 3.858 3.341 1.00 0.00 H -HETATM 199 HN1C PS E 1 1.795 2.754 2.563 1.00 0.00 H -HETATM 200 C33 PS E 1 2.372 3.646 5.706 1.00 0.00 C -HETATM 201 O33 PS E 1 1.672 -0.915 1.925 1.00 0.00 O -HETATM 202 O34 PS E 1 2.454 1.482 1.812 1.00 0.00 O -HETATM 203 O21 PS E 1 4.695 0.083 -1.035 1.00 0.00 O -HETATM 204 C21 PS E 1 4.252 0.573 -2.295 1.00 0.00 C -HETATM 205 O22 PS E 1 3.113 0.475 -2.712 1.00 0.00 O -HETATM 206 O35 PS E 1 3.013 4.517 5.161 1.00 0.00 O -HETATM 207 O36 PS E 1 1.814 3.677 6.756 1.00 0.00 O +HETATM 177 C11 PS E 1 7.308 0.737 -3.669 1.00 0.00 C +HETATM 178 O12 PS E 1 8.446 0.677 -3.275 1.00 0.00 O +HETATM 179 O11 PS E 1 6.465 1.683 -3.250 1.00 0.00 O +HETATM 180 C1 PS E 1 6.902 2.555 -2.110 1.00 0.00 C +HETATM 181 HR PS E 1 6.463 3.587 -2.099 1.00 0.00 H +HETATM 182 HS PS E 1 8.010 2.650 -2.073 1.00 0.00 H +HETATM 183 C2 PS E 1 6.410 1.854 -0.808 1.00 0.00 C +HETATM 184 HX PS E 1 7.070 2.053 0.041 1.00 0.00 H +HETATM 185 C3 PS E 1 6.228 0.365 -0.940 1.00 0.00 C +HETATM 186 HA PS E 1 7.220 -0.088 -1.165 1.00 0.00 H +HETATM 187 HB PS E 1 5.486 0.104 -1.722 1.00 0.00 H +HETATM 188 O31 PS E 1 5.927 -0.092 0.289 1.00 0.00 O +HETATM 189 P31 PS E 1 5.931 -1.545 0.659 1.00 0.00 P +HETATM 190 O32 PS E 1 4.601 -2.183 -0.119 1.00 0.00 O +HETATM 191 C31 PS E 1 3.421 -1.435 -0.387 1.00 0.00 C +HETATM 192 H1A PS E 1 2.657 -2.104 -0.803 1.00 0.00 H +HETATM 193 H1B PS E 1 3.621 -0.843 -1.242 1.00 0.00 H +HETATM 194 C32 PS E 1 2.911 -0.593 0.828 1.00 0.00 C +HETATM 195 H2A PS E 1 3.522 0.253 1.051 1.00 0.00 H +HETATM 196 N31 PS E 1 3.003 -1.470 2.069 1.00 0.00 N +HETATM 197 HN1A PS E 1 3.984 -1.371 2.467 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.288 -1.183 2.757 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.839 -2.510 1.862 1.00 0.00 H +HETATM 200 C33 PS E 1 1.503 0.032 0.516 1.00 0.00 C +HETATM 201 O33 PS E 1 5.672 -1.604 2.145 1.00 0.00 O +HETATM 202 O34 PS E 1 7.135 -2.168 0.026 1.00 0.00 O +HETATM 203 O21 PS E 1 5.120 2.474 -0.564 1.00 0.00 O +HETATM 204 C21 PS E 1 5.176 3.612 0.246 1.00 0.00 C +HETATM 205 O22 PS E 1 6.176 4.049 0.824 1.00 0.00 O +HETATM 206 O35 PS E 1 0.864 0.203 1.500 1.00 0.00 O +HETATM 207 O36 PS E 1 1.262 0.525 -0.565 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 8.259 1.302 0.704 1.00 0.00 H -HETATM 210 C112 LAL F 1 8.607 0.847 1.706 1.00 0.00 C -HETATM 211 H12R LAL F 1 9.522 1.483 1.990 1.00 0.00 H -HETATM 212 H12S LAL F 1 8.898 -0.154 1.450 1.00 0.00 H -HETATM 213 C111 LAL F 1 7.425 0.971 2.665 1.00 0.00 C -HETATM 214 H11R LAL F 1 7.720 0.458 3.572 1.00 0.00 H -HETATM 215 H11S LAL F 1 6.655 0.247 2.224 1.00 0.00 H -HETATM 216 C110 LAL F 1 6.692 2.252 3.037 1.00 0.00 C -HETATM 217 H10R LAL F 1 7.336 2.991 3.481 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.928 2.162 3.815 1.00 0.00 H -HETATM 219 C19 LAL F 1 5.904 2.822 1.927 1.00 0.00 C -HETATM 220 H9R LAL F 1 5.253 2.012 1.542 1.00 0.00 H -HETATM 221 H9S LAL F 1 6.430 3.171 1.131 1.00 0.00 H -HETATM 222 C18 LAL F 1 4.944 4.007 2.357 1.00 0.00 C -HETATM 223 H8R LAL F 1 5.684 4.866 2.434 1.00 0.00 H -HETATM 224 H8S LAL F 1 4.457 3.991 3.275 1.00 0.00 H -HETATM 225 C17 LAL F 1 4.190 4.480 1.183 1.00 0.00 C -HETATM 226 H7R LAL F 1 3.550 5.139 1.757 1.00 0.00 H -HETATM 227 H7S LAL F 1 3.717 3.553 0.816 1.00 0.00 H -HETATM 228 C16 LAL F 1 5.002 5.248 0.112 1.00 0.00 C -HETATM 229 H6R LAL F 1 6.115 5.056 0.250 1.00 0.00 H -HETATM 230 H6S LAL F 1 4.824 6.261 0.297 1.00 0.00 H -HETATM 231 C15 LAL F 1 4.916 4.803 -1.380 1.00 0.00 C -HETATM 232 H5R LAL F 1 5.516 5.484 -2.032 1.00 0.00 H -HETATM 233 H5S LAL F 1 3.749 4.813 -1.612 1.00 0.00 H -HETATM 234 C14 LAL F 1 5.368 3.435 -1.608 1.00 0.00 C -HETATM 235 H4R LAL F 1 4.761 2.801 -0.983 1.00 0.00 H -HETATM 236 H4S LAL F 1 6.302 3.255 -1.192 1.00 0.00 H -HETATM 237 C13 LAL F 1 5.391 2.854 -3.077 1.00 0.00 C -HETATM 238 H3R LAL F 1 4.528 2.903 -3.619 1.00 0.00 H -HETATM 239 H3S LAL F 1 6.082 3.412 -3.697 1.00 0.00 H -HETATM 240 C12 LAL F 1 5.372 1.289 -3.085 1.00 0.00 C -HETATM 241 H2R LAL F 1 5.450 1.041 -4.197 1.00 0.00 H -HETATM 242 H2S LAL F 1 6.234 0.778 -2.632 1.00 0.00 H +HETATM 209 H12T LAL F 1 5.037 -1.516 6.330 1.00 0.00 H +HETATM 210 C112 LAL F 1 5.354 -0.896 5.515 1.00 0.00 C +HETATM 211 H12R LAL F 1 5.354 -1.421 4.574 1.00 0.00 H +HETATM 212 H12S LAL F 1 6.403 -0.618 5.685 1.00 0.00 H +HETATM 213 C111 LAL F 1 4.274 0.242 5.405 1.00 0.00 C +HETATM 214 H11R LAL F 1 4.326 0.777 6.362 1.00 0.00 H +HETATM 215 H11S LAL F 1 3.285 -0.200 5.336 1.00 0.00 H +HETATM 216 C110 LAL F 1 4.516 1.213 4.288 1.00 0.00 C +HETATM 217 H10R LAL F 1 4.267 0.681 3.383 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.586 1.462 4.253 1.00 0.00 H +HETATM 219 C19 LAL F 1 3.736 2.516 4.242 1.00 0.00 C +HETATM 220 H9R LAL F 1 4.079 3.092 3.390 1.00 0.00 H +HETATM 221 H9S LAL F 1 3.959 2.983 5.170 1.00 0.00 H +HETATM 222 C18 LAL F 1 2.194 2.221 3.985 1.00 0.00 C +HETATM 223 H8R LAL F 1 1.820 1.560 4.743 1.00 0.00 H +HETATM 224 H8S LAL F 1 2.058 1.560 3.063 1.00 0.00 H +HETATM 225 C17 LAL F 1 1.321 3.543 4.055 1.00 0.00 C +HETATM 226 H7R LAL F 1 1.371 3.808 5.118 1.00 0.00 H +HETATM 227 H7S LAL F 1 0.249 3.336 3.852 1.00 0.00 H +HETATM 228 C16 LAL F 1 1.728 4.701 3.155 1.00 0.00 C +HETATM 229 H6R LAL F 1 2.804 4.808 3.050 1.00 0.00 H +HETATM 230 H6S LAL F 1 1.508 5.600 3.705 1.00 0.00 H +HETATM 231 C15 LAL F 1 1.036 4.814 1.782 1.00 0.00 C +HETATM 232 H5R LAL F 1 1.325 5.775 1.456 1.00 0.00 H +HETATM 233 H5S LAL F 1 -0.065 4.880 1.785 1.00 0.00 H +HETATM 234 C14 LAL F 1 1.382 3.902 0.630 1.00 0.00 C +HETATM 235 H4R LAL F 1 1.078 4.412 -0.243 1.00 0.00 H +HETATM 236 H4S LAL F 1 0.711 3.035 0.640 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.729 3.253 0.594 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.873 2.658 1.517 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.838 2.508 -0.198 1.00 0.00 H +HETATM 240 C12 LAL F 1 3.824 4.309 0.316 1.00 0.00 C +HETATM 241 H2R LAL F 1 3.936 5.043 1.062 1.00 0.00 H +HETATM 242 H2S LAL F 1 3.774 4.766 -0.719 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 3 -HETATM 1 C12 OL A 1 -4.715 3.323 -0.937 1.00 0.00 C -HETATM 2 H2R OL A 1 -5.208 4.251 -0.824 1.00 0.00 H -HETATM 3 H2S OL A 1 -3.851 3.366 -0.172 1.00 0.00 H -HETATM 4 C13 OL A 1 -5.714 2.272 -0.624 1.00 0.00 C -HETATM 5 H3R OL A 1 -5.317 1.208 -0.494 1.00 0.00 H -HETATM 6 H3S OL A 1 -6.307 2.462 0.256 1.00 0.00 H -HETATM 7 C14 OL A 1 -6.907 2.074 -1.632 1.00 0.00 C -HETATM 8 H4R OL A 1 -7.689 1.532 -1.086 1.00 0.00 H -HETATM 9 H4S OL A 1 -7.273 3.043 -1.967 1.00 0.00 H -HETATM 10 C15 OL A 1 -6.673 1.332 -2.998 1.00 0.00 C -HETATM 11 H5R OL A 1 -6.300 2.012 -3.756 1.00 0.00 H -HETATM 12 H5S OL A 1 -7.630 0.934 -3.258 1.00 0.00 H -HETATM 13 C16 OL A 1 -5.853 0.024 -2.936 1.00 0.00 C -HETATM 14 H6R OL A 1 -5.631 -0.359 -3.874 1.00 0.00 H -HETATM 15 H6S OL A 1 -4.885 0.307 -2.447 1.00 0.00 H -HETATM 16 C17 OL A 1 -6.450 -1.176 -2.154 1.00 0.00 C -HETATM 17 H7R OL A 1 -6.906 -0.728 -1.255 1.00 0.00 H -HETATM 18 H7S OL A 1 -7.231 -1.654 -2.739 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.507 -2.388 -1.922 1.00 0.00 C -HETATM 20 H8R OL A 1 -5.295 -2.910 -2.817 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.510 -2.183 -1.602 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.154 -3.332 -0.915 1.00 0.00 C -HETATM 23 H9R OL A 1 -6.800 -4.055 -1.444 1.00 0.00 H -HETATM 24 C110 OL A 1 -6.198 -3.219 0.406 1.00 0.00 C -HETATM 25 H10R OL A 1 -6.581 -3.986 1.061 1.00 0.00 H -HETATM 26 C111 OL A 1 -5.436 -2.104 1.068 1.00 0.00 C -HETATM 27 H11R OL A 1 -4.844 -2.487 1.974 1.00 0.00 H -HETATM 28 H11S OL A 1 -4.754 -1.584 0.353 1.00 0.00 H -HETATM 29 C112 OL A 1 -6.413 -1.150 1.693 1.00 0.00 C -HETATM 30 H12R OL A 1 -6.864 -0.556 0.885 1.00 0.00 H -HETATM 31 H12S OL A 1 -7.236 -1.721 2.195 1.00 0.00 H -HETATM 32 C113 OL A 1 -5.746 -0.158 2.657 1.00 0.00 C -HETATM 33 H13R OL A 1 -5.350 -0.523 3.598 1.00 0.00 H -HETATM 34 H13S OL A 1 -4.799 0.245 2.183 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.690 0.969 3.005 1.00 0.00 C -HETATM 36 H14R OL A 1 -7.486 1.067 2.283 1.00 0.00 H -HETATM 37 H14S OL A 1 -7.403 0.642 3.817 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.169 2.407 3.119 1.00 0.00 C -HETATM 39 H15R OL A 1 -5.773 2.784 2.108 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.005 3.011 3.396 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.059 2.372 4.156 1.00 0.00 C -HETATM 42 H16R OL A 1 -5.276 1.778 5.056 1.00 0.00 H -HETATM 43 H16S OL A 1 -4.242 1.752 3.729 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.468 3.727 4.405 1.00 0.00 C -HETATM 45 H17R OL A 1 -3.946 3.599 5.336 1.00 0.00 H -HETATM 46 H17S OL A 1 -3.659 3.915 3.719 1.00 0.00 H -HETATM 47 C118 OL A 1 -5.313 5.019 4.521 1.00 0.00 C -HETATM 48 H18R OL A 1 -4.822 5.933 4.898 1.00 0.00 H -HETATM 49 H18S OL A 1 -6.232 4.860 5.207 1.00 0.00 H -HETATM 50 H18T OL A 1 -5.650 5.218 3.483 1.00 0.00 H +HETATM 1 C12 OL A 1 -1.715 1.249 -0.115 1.00 0.00 C +HETATM 2 H2R OL A 1 -1.063 1.316 0.684 1.00 0.00 H +HETATM 3 H2S OL A 1 -1.062 1.046 -0.924 1.00 0.00 H +HETATM 4 C13 OL A 1 -2.474 2.578 -0.153 1.00 0.00 C +HETATM 5 H3R OL A 1 -1.768 3.418 -0.248 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.059 2.620 -1.007 1.00 0.00 H +HETATM 7 C14 OL A 1 -3.385 2.882 1.025 1.00 0.00 C +HETATM 8 H4R OL A 1 -3.877 3.887 0.853 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.299 2.296 1.028 1.00 0.00 H +HETATM 10 C15 OL A 1 -2.694 2.618 2.352 1.00 0.00 C +HETATM 11 H5R OL A 1 -2.589 1.569 2.617 1.00 0.00 H +HETATM 12 H5S OL A 1 -1.618 3.012 2.274 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.285 3.243 3.625 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.841 2.854 4.585 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.201 4.281 3.647 1.00 0.00 H +HETATM 16 C17 OL A 1 -4.786 3.035 3.747 1.00 0.00 C +HETATM 17 H7R OL A 1 -5.194 3.434 4.696 1.00 0.00 H +HETATM 18 H7S OL A 1 -5.230 3.626 2.985 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.303 1.610 3.703 1.00 0.00 C +HETATM 20 H8R OL A 1 -4.772 1.078 2.883 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.948 1.099 4.561 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.747 1.695 3.587 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.287 1.915 4.491 1.00 0.00 H +HETATM 24 C110 OL A 1 -7.521 1.365 2.547 1.00 0.00 C +HETATM 25 H10R OL A 1 -8.525 1.321 2.686 1.00 0.00 H +HETATM 26 C111 OL A 1 -7.055 0.921 1.192 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.970 0.708 1.189 1.00 0.00 H +HETATM 28 H11S OL A 1 -7.497 -0.177 1.023 1.00 0.00 H +HETATM 29 C112 OL A 1 -7.402 1.803 -0.003 1.00 0.00 C +HETATM 30 H12R OL A 1 -8.256 2.381 0.296 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.610 2.554 -0.141 1.00 0.00 H +HETATM 32 C113 OL A 1 -7.665 1.137 -1.386 1.00 0.00 C +HETATM 33 H13R OL A 1 -8.485 0.435 -1.289 1.00 0.00 H +HETATM 34 H13S OL A 1 -8.061 1.899 -2.051 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.373 0.393 -1.916 1.00 0.00 C +HETATM 36 H14R OL A 1 -5.551 1.088 -2.018 1.00 0.00 H +HETATM 37 H14S OL A 1 -5.984 -0.333 -1.148 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.738 -0.387 -3.184 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.541 -1.073 -2.950 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.159 0.221 -3.981 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.555 -1.196 -3.779 1.00 0.00 C +HETATM 42 H16R OL A 1 -5.311 -1.926 -2.985 1.00 0.00 H +HETATM 43 H16S OL A 1 -5.970 -1.682 -4.660 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.340 -0.391 -4.147 1.00 0.00 C +HETATM 45 H17R OL A 1 -4.712 0.473 -4.839 1.00 0.00 H +HETATM 46 H17S OL A 1 -3.934 0.022 -3.259 1.00 0.00 H +HETATM 47 C118 OL A 1 -3.109 -1.180 -4.746 1.00 0.00 C +HETATM 48 H18R OL A 1 -2.510 -0.436 -5.274 1.00 0.00 H +HETATM 49 H18S OL A 1 -3.329 -2.071 -5.338 1.00 0.00 H +HETATM 50 H18T OL A 1 -2.656 -1.641 -3.940 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -4.216 3.289 -2.341 1.00 0.00 C -HETATM 53 O12 PH- B 1 -4.731 3.979 -3.223 1.00 0.00 O -HETATM 54 O11 PH- B 1 -3.263 2.299 -2.471 1.00 0.00 O -HETATM 55 C1 PH- B 1 -2.981 1.902 -3.840 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.850 2.702 -4.566 1.00 0.00 H -HETATM 57 HS PH- B 1 -3.861 1.324 -4.206 1.00 0.00 H -HETATM 58 C2 PH- B 1 -1.720 1.010 -3.905 1.00 0.00 C -HETATM 59 HX PH- B 1 -1.942 0.015 -3.393 1.00 0.00 H -HETATM 60 C3 PH- B 1 -1.435 0.548 -5.396 1.00 0.00 C -HETATM 61 HA PH- B 1 -0.367 0.709 -5.579 1.00 0.00 H -HETATM 62 HB PH- B 1 -1.936 1.195 -6.155 1.00 0.00 H -HETATM 63 O31 PH- B 1 -1.710 -0.818 -5.613 1.00 0.00 O -HETATM 64 P31 PH- B 1 -3.257 -1.388 -5.712 1.00 0.00 P -HETATM 65 O32 PH- B 1 -3.473 -1.411 -4.338 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -3.890 -2.297 -4.431 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.232 -0.494 -6.423 1.00 0.00 O -HETATM 68 O34 PH- B 1 -3.355 -2.873 -5.724 1.00 0.00 O -HETATM 69 O21 PH- B 1 -0.601 1.606 -3.173 1.00 0.00 O -HETATM 70 C21 PH- B 1 -0.133 2.849 -3.505 1.00 0.00 C -HETATM 71 O22 PH- B 1 -0.644 3.609 -4.317 1.00 0.00 O +HETATM 52 C11 PH- B 1 -2.650 0.082 0.018 1.00 0.00 C +HETATM 53 O12 PH- B 1 -3.283 -0.425 -0.879 1.00 0.00 O +HETATM 54 O11 PH- B 1 -2.613 -0.395 1.269 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.138 -1.677 1.505 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.952 -2.005 2.582 1.00 0.00 H +HETATM 57 HS PH- B 1 -2.609 -2.315 0.881 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.608 -1.916 1.270 1.00 0.00 C +HETATM 59 HX PH- B 1 -4.985 -1.114 0.706 1.00 0.00 H +HETATM 60 C3 PH- B 1 -5.328 -2.388 2.557 1.00 0.00 C +HETATM 61 HA PH- B 1 -5.102 -3.439 2.760 1.00 0.00 H +HETATM 62 HB PH- B 1 -6.405 -2.336 2.486 1.00 0.00 H +HETATM 63 O31 PH- B 1 -4.941 -1.774 3.712 1.00 0.00 O +HETATM 64 P31 PH- B 1 -5.726 -2.116 5.079 1.00 0.00 P +HETATM 65 O32 PH- B 1 -7.133 -1.655 4.927 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -7.539 -2.567 4.694 1.00 0.00 H +HETATM 67 O33 PH- B 1 -5.090 -1.615 6.305 1.00 0.00 O +HETATM 68 O34 PH- B 1 -6.166 -3.538 5.058 1.00 0.00 O +HETATM 69 O21 PH- B 1 -4.561 -3.042 0.356 1.00 0.00 O +HETATM 70 C21 PH- B 1 -5.609 -3.213 -0.505 1.00 0.00 C +HETATM 71 O22 PH- B 1 -6.672 -2.578 -0.573 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 -2.516 -1.023 3.870 1.00 0.00 C -HETATM 74 H16R AR C 1 -3.035 -1.815 3.352 1.00 0.00 H -HETATM 75 H16S AR C 1 -3.055 -0.124 3.725 1.00 0.00 H -HETATM 76 C115 AR C 1 -2.402 -1.534 5.280 1.00 0.00 C -HETATM 77 H15R AR C 1 -2.163 -2.563 5.316 1.00 0.00 H -HETATM 78 C114 AR C 1 -2.471 -0.844 6.402 1.00 0.00 C -HETATM 79 H14R AR C 1 -2.357 -1.438 7.299 1.00 0.00 H -HETATM 80 C113 AR C 1 -2.757 0.640 6.605 1.00 0.00 C -HETATM 81 H13R AR C 1 -3.458 0.718 7.418 1.00 0.00 H -HETATM 82 H13S AR C 1 -3.279 1.044 5.751 1.00 0.00 H -HETATM 83 C112 AR C 1 -1.418 1.342 6.801 1.00 0.00 C -HETATM 84 H12R AR C 1 -0.982 1.255 7.800 1.00 0.00 H -HETATM 85 C111 AR C 1 -0.790 2.066 5.867 1.00 0.00 C -HETATM 86 H11R AR C 1 0.092 2.588 6.207 1.00 0.00 H -HETATM 87 C110 AR C 1 -0.879 2.186 4.365 1.00 0.00 C -HETATM 88 H10R AR C 1 -1.708 1.706 3.937 1.00 0.00 H -HETATM 89 H10S AR C 1 -0.017 1.710 3.798 1.00 0.00 H -HETATM 90 C19 AR C 1 -0.865 3.717 4.055 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.693 4.403 4.868 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.923 4.193 2.787 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.748 5.238 2.610 1.00 0.00 H -HETATM 94 C17 AR C 1 -1.260 3.296 1.540 1.00 0.00 C -HETATM 95 H7R AR C 1 -2.147 2.666 1.730 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.515 2.484 1.327 1.00 0.00 H -HETATM 97 C16 AR C 1 -1.455 4.248 0.374 1.00 0.00 C -HETATM 98 H6R AR C 1 -2.342 4.651 0.338 1.00 0.00 H -HETATM 99 C15 AR C 1 -0.542 4.612 -0.580 1.00 0.00 C -HETATM 100 H5R AR C 1 -0.993 5.307 -1.291 1.00 0.00 H -HETATM 101 C14 AR C 1 0.866 4.193 -0.610 1.00 0.00 C -HETATM 102 H4R AR C 1 1.149 4.072 0.487 1.00 0.00 H -HETATM 103 H4S AR C 1 1.488 5.041 -1.037 1.00 0.00 H -HETATM 104 C13 AR C 1 1.077 2.884 -1.302 1.00 0.00 C -HETATM 105 H3R AR C 1 0.196 2.253 -1.049 1.00 0.00 H -HETATM 106 H3S AR C 1 2.050 2.399 -0.928 1.00 0.00 H -HETATM 107 C12 AR C 1 1.179 3.097 -2.799 1.00 0.00 C -HETATM 108 H2R AR C 1 1.650 4.050 -3.161 1.00 0.00 H -HETATM 109 H2S AR C 1 1.782 2.424 -3.324 1.00 0.00 H -HETATM 110 C117 AR C 1 -1.171 -0.915 3.122 1.00 0.00 C -HETATM 111 H17R AR C 1 -0.413 -0.501 3.828 1.00 0.00 H -HETATM 112 H17S AR C 1 -0.852 -1.918 2.991 1.00 0.00 H -HETATM 113 C118 AR C 1 -1.221 -0.369 1.804 1.00 0.00 C -HETATM 114 H18R AR C 1 -1.841 0.588 1.935 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.166 -0.018 1.565 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.590 -1.180 0.643 1.00 0.00 C -HETATM 117 H19R AR C 1 -0.743 -1.807 0.534 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.488 -1.741 0.738 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.587 -0.294 -0.572 1.00 0.00 C -HETATM 120 H20R AR C 1 -1.992 -0.929 -1.323 1.00 0.00 H -HETATM 121 H20S AR C 1 -0.559 -0.024 -0.762 1.00 0.00 H -HETATM 122 H20T AR C 1 -2.256 0.605 -0.412 1.00 0.00 H +HETATM 73 C116 AR C 1 0.864 -2.635 4.725 1.00 0.00 C +HETATM 74 H16R AR C 1 0.354 -3.105 3.855 1.00 0.00 H +HETATM 75 H16S AR C 1 0.320 -2.884 5.632 1.00 0.00 H +HETATM 76 C115 AR C 1 2.320 -2.967 4.834 1.00 0.00 C +HETATM 77 H15R AR C 1 2.842 -2.189 5.344 1.00 0.00 H +HETATM 78 C114 AR C 1 3.048 -3.961 4.313 1.00 0.00 C +HETATM 79 H14R AR C 1 4.084 -3.919 4.459 1.00 0.00 H +HETATM 80 C113 AR C 1 2.525 -5.036 3.389 1.00 0.00 C +HETATM 81 H13R AR C 1 1.434 -5.230 3.557 1.00 0.00 H +HETATM 82 H13S AR C 1 2.917 -6.014 3.585 1.00 0.00 H +HETATM 83 C112 AR C 1 2.809 -4.672 1.977 1.00 0.00 C +HETATM 84 H12R AR C 1 3.912 -4.482 1.871 1.00 0.00 H +HETATM 85 C111 AR C 1 1.992 -4.499 0.962 1.00 0.00 C +HETATM 86 H11R AR C 1 2.399 -4.241 -0.006 1.00 0.00 H +HETATM 87 C110 AR C 1 0.492 -4.587 0.947 1.00 0.00 C +HETATM 88 H10R AR C 1 0.063 -4.969 1.842 1.00 0.00 H +HETATM 89 H10S AR C 1 0.173 -5.231 0.079 1.00 0.00 H +HETATM 90 C19 AR C 1 -0.088 -3.260 0.736 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.180 -2.640 1.629 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.304 -2.636 -0.397 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.699 -1.578 -0.342 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.131 -3.047 -1.829 1.00 0.00 C +HETATM 95 H7R AR C 1 0.832 -2.747 -2.242 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.583 -2.288 -2.490 1.00 0.00 H +HETATM 97 C16 AR C 1 -0.463 -4.404 -2.217 1.00 0.00 C +HETATM 98 H6R AR C 1 0.482 -5.030 -2.277 1.00 0.00 H +HETATM 99 C15 AR C 1 -1.691 -4.875 -2.546 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.753 -5.929 -2.809 1.00 0.00 H +HETATM 101 C14 AR C 1 -3.009 -4.133 -2.337 1.00 0.00 C +HETATM 102 H4R AR C 1 -3.552 -3.950 -3.271 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.850 -3.115 -1.928 1.00 0.00 H +HETATM 104 C13 AR C 1 -3.931 -4.984 -1.489 1.00 0.00 C +HETATM 105 H3R AR C 1 -3.923 -5.983 -1.947 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.528 -5.110 -0.442 1.00 0.00 H +HETATM 107 C12 AR C 1 -5.351 -4.470 -1.259 1.00 0.00 C +HETATM 108 H2R AR C 1 -5.900 -5.258 -0.760 1.00 0.00 H +HETATM 109 H2S AR C 1 -5.807 -4.366 -2.224 1.00 0.00 H +HETATM 110 C117 AR C 1 0.718 -1.108 4.628 1.00 0.00 C +HETATM 111 H17R AR C 1 0.917 -0.672 5.625 1.00 0.00 H +HETATM 112 H17S AR C 1 1.383 -0.705 3.858 1.00 0.00 H +HETATM 113 C118 AR C 1 -0.607 -0.655 4.047 1.00 0.00 C +HETATM 114 H18R AR C 1 -0.473 0.397 3.862 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.797 -1.243 3.176 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.780 -0.866 5.071 1.00 0.00 C +HETATM 117 H19R AR C 1 -2.756 -0.593 4.607 1.00 0.00 H +HETATM 118 H19S AR C 1 -1.827 -1.948 5.267 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.688 -0.063 6.325 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.567 -0.281 6.978 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.650 1.055 6.087 1.00 0.00 H +HETATM 122 H20T AR C 1 -0.801 -0.320 6.916 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 1.607 -4.665 1.147 1.00 0.00 C -HETATM 125 H16R DHA D 1 1.819 -3.641 0.976 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.460 -5.596 0.282 1.00 0.00 C -HETATM 127 H15R DHA D 1 3.132 -6.217 0.932 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.140 -4.985 -0.376 1.00 0.00 H -HETATM 129 C114 DHA D 1 1.563 -6.505 -0.460 1.00 0.00 C -HETATM 130 H14R DHA D 1 1.426 -7.385 0.134 1.00 0.00 H -HETATM 131 C113 DHA D 1 1.050 -6.395 -1.702 1.00 0.00 C -HETATM 132 H13R DHA D 1 0.462 -7.226 -2.132 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.096 -5.264 -2.580 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.002 -5.647 -3.577 1.00 0.00 H -HETATM 135 H12S DHA D 1 2.074 -4.979 -2.435 1.00 0.00 H -HETATM 136 C111 DHA D 1 0.293 -4.132 -2.122 1.00 0.00 C -HETATM 137 H11R DHA D 1 0.176 -4.001 -1.032 1.00 0.00 H -HETATM 138 C110 DHA D 1 -0.168 -3.148 -2.872 1.00 0.00 C -HETATM 139 H10R DHA D 1 -0.582 -2.348 -2.424 1.00 0.00 H -HETATM 140 C19 DHA D 1 -0.042 -2.917 -4.320 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.964 -2.978 -4.903 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.533 -3.724 -4.725 1.00 0.00 H -HETATM 143 C18 DHA D 1 0.827 -1.751 -4.587 1.00 0.00 C -HETATM 144 H8R DHA D 1 0.555 -0.804 -4.112 1.00 0.00 H -HETATM 145 C17 DHA D 1 1.833 -1.720 -5.436 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.442 -0.812 -5.416 1.00 0.00 H -HETATM 147 C16 DHA D 1 2.444 -2.898 -6.128 1.00 0.00 C -HETATM 148 H6R DHA D 1 1.782 -3.804 -6.351 1.00 0.00 H -HETATM 149 H6S DHA D 1 2.810 -2.630 -7.065 1.00 0.00 H -HETATM 150 C15 DHA D 1 3.540 -3.388 -5.253 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.151 -2.526 -4.991 1.00 0.00 H -HETATM 152 C14 DHA D 1 3.598 -4.589 -4.689 1.00 0.00 C -HETATM 153 H4R DHA D 1 2.880 -5.395 -4.926 1.00 0.00 H -HETATM 154 C13 DHA D 1 4.699 -5.112 -3.893 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.072 -5.986 -4.465 1.00 0.00 H -HETATM 156 H3S DHA D 1 4.354 -5.584 -2.946 1.00 0.00 H -HETATM 157 C12 DHA D 1 5.819 -4.069 -3.516 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.316 -3.682 -4.444 1.00 0.00 H -HETATM 159 H2S DHA D 1 6.536 -4.526 -2.926 1.00 0.00 H -HETATM 160 C117 DHA D 1 0.684 -4.950 2.063 1.00 0.00 C -HETATM 161 H17R DHA D 1 0.210 -4.104 2.522 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.102 -6.256 2.616 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.922 -6.979 2.505 1.00 0.00 H -HETATM 164 H18S DHA D 1 -0.102 -6.176 3.679 1.00 0.00 H -HETATM 165 C119 DHA D 1 -1.071 -6.830 1.857 1.00 0.00 C -HETATM 166 H19R DHA D 1 -0.987 -7.860 1.552 1.00 0.00 H -HETATM 167 C120 DHA D 1 -2.201 -6.220 1.323 1.00 0.00 C -HETATM 168 H20R DHA D 1 -2.789 -6.902 0.725 1.00 0.00 H -HETATM 169 C121 DHA D 1 -2.529 -4.805 1.114 1.00 0.00 C -HETATM 170 H21R DHA D 1 -3.318 -4.443 1.836 1.00 0.00 H -HETATM 171 H21S DHA D 1 -1.638 -4.186 1.132 1.00 0.00 H -HETATM 172 C122 DHA D 1 -3.070 -4.645 -0.263 1.00 0.00 C -HETATM 173 H22R DHA D 1 -3.114 -3.596 -0.496 1.00 0.00 H -HETATM 174 H22S DHA D 1 -4.084 -4.943 -0.297 1.00 0.00 H -HETATM 175 H22T DHA D 1 -2.509 -5.169 -1.115 1.00 0.00 H +HETATM 124 C116 DHA D 1 3.354 3.273 -3.037 1.00 0.00 C +HETATM 125 H16R DHA D 1 4.384 3.468 -3.174 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.975 1.785 -2.989 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.899 1.738 -2.872 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.404 1.325 -2.108 1.00 0.00 H +HETATM 129 C114 DHA D 1 3.555 1.021 -4.126 1.00 0.00 C +HETATM 130 H14R DHA D 1 4.566 0.769 -3.989 1.00 0.00 H +HETATM 131 C113 DHA D 1 2.956 0.724 -5.282 1.00 0.00 C +HETATM 132 H13R DHA D 1 3.537 0.174 -6.062 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.605 1.166 -5.732 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.676 2.041 -6.312 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.983 1.355 -4.858 1.00 0.00 H +HETATM 136 C111 DHA D 1 1.168 0.072 -6.654 1.00 0.00 C +HETATM 137 H11R DHA D 1 1.265 0.314 -7.705 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.647 -1.113 -6.328 1.00 0.00 C +HETATM 139 H10R DHA D 1 0.131 -1.746 -7.106 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.580 -1.695 -4.947 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.424 -2.159 -4.729 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.583 -0.791 -4.264 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.628 -2.722 -4.702 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.384 -3.764 -4.879 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.727 -2.390 -4.053 1.00 0.00 C +HETATM 146 H7R DHA D 1 2.929 -1.377 -3.672 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.745 -3.437 -3.607 1.00 0.00 C +HETATM 148 H6R DHA D 1 3.256 -4.341 -3.437 1.00 0.00 H +HETATM 149 H6S DHA D 1 4.174 -3.125 -2.656 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.893 -3.644 -4.569 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.780 -4.499 -5.183 1.00 0.00 H +HETATM 152 C14 DHA D 1 5.935 -2.809 -4.668 1.00 0.00 C +HETATM 153 H4R DHA D 1 6.690 -2.941 -5.441 1.00 0.00 H +HETATM 154 C13 DHA D 1 6.143 -1.547 -3.882 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.233 -1.061 -3.595 1.00 0.00 H +HETATM 156 H3S DHA D 1 6.759 -1.697 -2.992 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.977 -0.492 -4.633 1.00 0.00 C +HETATM 158 H2R DHA D 1 6.259 0.099 -5.291 1.00 0.00 H +HETATM 159 H2S DHA D 1 7.730 -0.960 -5.280 1.00 0.00 H +HETATM 160 C117 DHA D 1 2.468 4.311 -3.099 1.00 0.00 C +HETATM 161 H17R DHA D 1 2.822 5.258 -3.293 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.988 4.227 -2.904 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.646 3.398 -2.291 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.710 5.151 -2.378 1.00 0.00 H +HETATM 165 C119 DHA D 1 0.374 4.271 -4.285 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.967 4.797 -4.990 1.00 0.00 H +HETATM 167 C120 DHA D 1 -0.780 3.606 -4.699 1.00 0.00 C +HETATM 168 H20R DHA D 1 -1.088 3.775 -5.773 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.740 2.782 -3.948 1.00 0.00 C +HETATM 170 H21R DHA D 1 -2.075 3.285 -3.010 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.628 2.725 -4.547 1.00 0.00 H +HETATM 172 C122 DHA D 1 -1.251 1.423 -3.596 1.00 0.00 C +HETATM 173 H22R DHA D 1 -2.002 0.864 -3.070 1.00 0.00 H +HETATM 174 H22S DHA D 1 -0.269 1.417 -3.040 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.073 0.845 -4.463 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 5.200 -2.846 -2.803 1.00 0.00 C -HETATM 178 O12 PS E 1 5.440 -1.766 -3.275 1.00 0.00 O -HETATM 179 O11 PS E 1 4.340 -3.208 -1.779 1.00 0.00 O -HETATM 180 C1 PS E 1 3.181 -2.239 -1.467 1.00 0.00 C -HETATM 181 HR PS E 1 2.243 -2.791 -1.155 1.00 0.00 H -HETATM 182 HS PS E 1 2.876 -1.668 -2.424 1.00 0.00 H -HETATM 183 C2 PS E 1 3.681 -1.153 -0.561 1.00 0.00 C -HETATM 184 HX PS E 1 2.880 -0.538 -0.237 1.00 0.00 H -HETATM 185 C3 PS E 1 4.159 -1.707 0.770 1.00 0.00 C -HETATM 186 HA PS E 1 5.241 -2.026 0.721 1.00 0.00 H -HETATM 187 HB PS E 1 3.516 -2.604 1.105 1.00 0.00 H -HETATM 188 O31 PS E 1 4.108 -0.783 1.873 1.00 0.00 O -HETATM 189 P31 PS E 1 2.679 -0.394 2.457 1.00 0.00 P -HETATM 190 O32 PS E 1 2.855 -0.113 4.037 1.00 0.00 O -HETATM 191 C31 PS E 1 3.611 0.916 4.588 1.00 0.00 C -HETATM 192 H1A PS E 1 4.408 1.196 3.888 1.00 0.00 H -HETATM 193 H1B PS E 1 3.967 0.568 5.580 1.00 0.00 H -HETATM 194 C32 PS E 1 2.716 2.157 4.643 1.00 0.00 C -HETATM 195 H2A PS E 1 1.804 1.792 5.114 1.00 0.00 H -HETATM 196 N31 PS E 1 2.376 2.717 3.320 1.00 0.00 N -HETATM 197 HN1A PS E 1 1.735 3.505 3.428 1.00 0.00 H -HETATM 198 HN1B PS E 1 3.186 3.033 2.841 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.062 2.017 2.627 1.00 0.00 H -HETATM 200 C33 PS E 1 3.199 3.227 5.584 1.00 0.00 C -HETATM 201 O33 PS E 1 1.837 -1.586 2.423 1.00 0.00 O -HETATM 202 O34 PS E 1 2.243 0.759 1.680 1.00 0.00 O -HETATM 203 O21 PS E 1 4.641 -0.222 -1.245 1.00 0.00 O -HETATM 204 C21 PS E 1 4.182 0.526 -2.289 1.00 0.00 C -HETATM 205 O22 PS E 1 2.990 0.643 -2.646 1.00 0.00 O -HETATM 206 O35 PS E 1 2.745 4.292 5.261 1.00 0.00 O -HETATM 207 O36 PS E 1 4.029 2.984 6.416 1.00 0.00 O +HETATM 177 C11 PS E 1 7.606 0.560 -3.734 1.00 0.00 C +HETATM 178 O12 PS E 1 8.715 0.562 -3.284 1.00 0.00 O +HETATM 179 O11 PS E 1 6.689 1.488 -3.312 1.00 0.00 O +HETATM 180 C1 PS E 1 6.998 2.432 -2.224 1.00 0.00 C +HETATM 181 HR PS E 1 6.515 3.404 -2.331 1.00 0.00 H +HETATM 182 HS PS E 1 8.075 2.537 -2.254 1.00 0.00 H +HETATM 183 C2 PS E 1 6.603 1.852 -0.821 1.00 0.00 C +HETATM 184 HX PS E 1 7.198 2.173 0.009 1.00 0.00 H +HETATM 185 C3 PS E 1 6.525 0.284 -0.724 1.00 0.00 C +HETATM 186 HA PS E 1 7.539 -0.138 -0.738 1.00 0.00 H +HETATM 187 HB PS E 1 5.951 -0.025 -1.550 1.00 0.00 H +HETATM 188 O31 PS E 1 5.952 -0.248 0.411 1.00 0.00 O +HETATM 189 P31 PS E 1 5.728 -1.908 0.545 1.00 0.00 P +HETATM 190 O32 PS E 1 4.460 -2.199 -0.449 1.00 0.00 O +HETATM 191 C31 PS E 1 3.343 -1.373 -0.589 1.00 0.00 C +HETATM 192 H1A PS E 1 2.480 -2.044 -0.947 1.00 0.00 H +HETATM 193 H1B PS E 1 3.602 -0.613 -1.343 1.00 0.00 H +HETATM 194 C32 PS E 1 2.885 -0.673 0.721 1.00 0.00 C +HETATM 195 H2A PS E 1 3.582 0.049 0.956 1.00 0.00 H +HETATM 196 N31 PS E 1 2.808 -1.444 1.957 1.00 0.00 N +HETATM 197 HN1A PS E 1 3.795 -1.729 2.217 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.353 -0.975 2.743 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.279 -2.350 1.784 1.00 0.00 H +HETATM 200 C33 PS E 1 1.609 0.014 0.447 1.00 0.00 C +HETATM 201 O33 PS E 1 5.321 -2.107 1.938 1.00 0.00 O +HETATM 202 O34 PS E 1 6.972 -2.529 0.009 1.00 0.00 O +HETATM 203 O21 PS E 1 5.375 2.444 -0.468 1.00 0.00 O +HETATM 204 C21 PS E 1 5.224 3.651 0.128 1.00 0.00 C +HETATM 205 O22 PS E 1 6.157 4.325 0.521 1.00 0.00 O +HETATM 206 O35 PS E 1 0.818 0.162 1.332 1.00 0.00 O +HETATM 207 O36 PS E 1 1.416 0.272 -0.683 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 7.202 -0.241 0.938 1.00 0.00 H -HETATM 210 C112 LAL F 1 7.822 0.202 1.691 1.00 0.00 C -HETATM 211 H12R LAL F 1 8.319 0.981 1.188 1.00 0.00 H -HETATM 212 H12S LAL F 1 8.645 -0.506 1.842 1.00 0.00 H -HETATM 213 C111 LAL F 1 7.129 0.572 2.966 1.00 0.00 C -HETATM 214 H11R LAL F 1 7.635 0.194 3.929 1.00 0.00 H -HETATM 215 H11S LAL F 1 6.155 0.162 3.014 1.00 0.00 H -HETATM 216 C110 LAL F 1 6.975 2.050 3.050 1.00 0.00 C -HETATM 217 H10R LAL F 1 7.956 2.560 3.097 1.00 0.00 H -HETATM 218 H10S LAL F 1 6.492 2.227 4.055 1.00 0.00 H -HETATM 219 C19 LAL F 1 6.056 2.669 2.038 1.00 0.00 C -HETATM 220 H9R LAL F 1 5.379 1.850 1.816 1.00 0.00 H -HETATM 221 H9S LAL F 1 6.557 2.897 1.117 1.00 0.00 H -HETATM 222 C18 LAL F 1 5.517 4.010 2.537 1.00 0.00 C -HETATM 223 H8R LAL F 1 6.469 4.580 2.620 1.00 0.00 H -HETATM 224 H8S LAL F 1 5.186 3.946 3.589 1.00 0.00 H -HETATM 225 C17 LAL F 1 4.465 4.664 1.649 1.00 0.00 C -HETATM 226 H7R LAL F 1 3.773 5.251 2.135 1.00 0.00 H -HETATM 227 H7S LAL F 1 3.746 3.931 1.308 1.00 0.00 H -HETATM 228 C16 LAL F 1 5.077 5.309 0.446 1.00 0.00 C -HETATM 229 H6R LAL F 1 6.196 5.281 0.626 1.00 0.00 H -HETATM 230 H6S LAL F 1 4.888 6.390 0.437 1.00 0.00 H -HETATM 231 C15 LAL F 1 4.844 4.795 -0.958 1.00 0.00 C -HETATM 232 H5R LAL F 1 5.382 5.542 -1.551 1.00 0.00 H -HETATM 233 H5S LAL F 1 3.745 4.804 -1.238 1.00 0.00 H -HETATM 234 C14 LAL F 1 5.286 3.423 -1.229 1.00 0.00 C -HETATM 235 H4R LAL F 1 4.745 2.735 -0.537 1.00 0.00 H -HETATM 236 H4S LAL F 1 6.331 3.403 -1.038 1.00 0.00 H -HETATM 237 C13 LAL F 1 4.950 2.886 -2.626 1.00 0.00 C -HETATM 238 H3R LAL F 1 3.870 3.100 -2.832 1.00 0.00 H -HETATM 239 H3S LAL F 1 5.456 3.584 -3.288 1.00 0.00 H -HETATM 240 C12 LAL F 1 5.302 1.407 -2.918 1.00 0.00 C -HETATM 241 H2R LAL F 1 5.474 1.275 -4.034 1.00 0.00 H -HETATM 242 H2S LAL F 1 6.249 1.087 -2.431 1.00 0.00 H +HETATM 209 H12T LAL F 1 4.878 -1.847 6.110 1.00 0.00 H +HETATM 210 C112 LAL F 1 5.183 -1.117 5.354 1.00 0.00 C +HETATM 211 H12R LAL F 1 5.193 -1.430 4.356 1.00 0.00 H +HETATM 212 H12S LAL F 1 6.231 -0.899 5.452 1.00 0.00 H +HETATM 213 C111 LAL F 1 4.471 0.200 5.422 1.00 0.00 C +HETATM 214 H11R LAL F 1 4.607 0.783 6.326 1.00 0.00 H +HETATM 215 H11S LAL F 1 3.464 -0.094 5.477 1.00 0.00 H +HETATM 216 C110 LAL F 1 4.619 0.998 4.153 1.00 0.00 C +HETATM 217 H10R LAL F 1 4.438 0.398 3.235 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.644 1.433 4.057 1.00 0.00 H +HETATM 219 C19 LAL F 1 3.745 2.318 4.277 1.00 0.00 C +HETATM 220 H9R LAL F 1 3.929 2.888 3.429 1.00 0.00 H +HETATM 221 H9S LAL F 1 3.777 2.876 5.185 1.00 0.00 H +HETATM 222 C18 LAL F 1 2.278 2.046 3.983 1.00 0.00 C +HETATM 223 H8R LAL F 1 1.943 1.425 4.783 1.00 0.00 H +HETATM 224 H8S LAL F 1 2.172 1.510 3.010 1.00 0.00 H +HETATM 225 C17 LAL F 1 1.282 3.235 4.164 1.00 0.00 C +HETATM 226 H7R LAL F 1 1.205 3.368 5.263 1.00 0.00 H +HETATM 227 H7S LAL F 1 0.266 2.902 3.906 1.00 0.00 H +HETATM 228 C16 LAL F 1 1.699 4.540 3.398 1.00 0.00 C +HETATM 229 H6R LAL F 1 2.757 4.729 3.377 1.00 0.00 H +HETATM 230 H6S LAL F 1 1.426 5.445 3.884 1.00 0.00 H +HETATM 231 C15 LAL F 1 1.182 4.606 1.877 1.00 0.00 C +HETATM 232 H5R LAL F 1 1.632 5.530 1.456 1.00 0.00 H +HETATM 233 H5S LAL F 1 0.062 4.777 1.833 1.00 0.00 H +HETATM 234 C14 LAL F 1 1.474 3.457 0.877 1.00 0.00 C +HETATM 235 H4R LAL F 1 1.198 3.721 -0.089 1.00 0.00 H +HETATM 236 H4S LAL F 1 0.770 2.718 1.182 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.922 3.010 0.751 1.00 0.00 C +HETATM 238 H3R LAL F 1 3.415 2.499 1.610 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.873 2.236 -0.009 1.00 0.00 H +HETATM 240 C12 LAL F 1 3.873 4.118 0.376 1.00 0.00 C +HETATM 241 H2R LAL F 1 4.007 4.868 1.108 1.00 0.00 H +HETATM 242 H2S LAL F 1 3.469 4.559 -0.533 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 4 -HETATM 1 C12 OL A 1 -5.037 3.910 -0.585 1.00 0.00 C -HETATM 2 H2R OL A 1 -5.800 4.682 -0.400 1.00 0.00 H -HETATM 3 H2S OL A 1 -4.117 4.155 -0.032 1.00 0.00 H -HETATM 4 C13 OL A 1 -5.749 2.598 -0.289 1.00 0.00 C -HETATM 5 H3R OL A 1 -5.014 1.776 -0.171 1.00 0.00 H -HETATM 6 H3S OL A 1 -6.103 2.686 0.718 1.00 0.00 H -HETATM 7 C14 OL A 1 -7.067 2.174 -0.959 1.00 0.00 C -HETATM 8 H4R OL A 1 -7.561 1.520 -0.225 1.00 0.00 H -HETATM 9 H4S OL A 1 -7.706 3.049 -1.053 1.00 0.00 H -HETATM 10 C15 OL A 1 -7.058 1.526 -2.310 1.00 0.00 C -HETATM 11 H5R OL A 1 -6.669 2.210 -3.019 1.00 0.00 H -HETATM 12 H5S OL A 1 -8.128 1.510 -2.631 1.00 0.00 H -HETATM 13 C16 OL A 1 -6.161 0.270 -2.535 1.00 0.00 C -HETATM 14 H6R OL A 1 -6.217 -0.010 -3.600 1.00 0.00 H -HETATM 15 H6S OL A 1 -5.111 0.397 -2.395 1.00 0.00 H -HETATM 16 C17 OL A 1 -6.716 -0.821 -1.617 1.00 0.00 C -HETATM 17 H7R OL A 1 -6.571 -0.359 -0.613 1.00 0.00 H -HETATM 18 H7S OL A 1 -7.797 -0.953 -1.663 1.00 0.00 H -HETATM 19 C18 OL A 1 -6.018 -2.260 -1.756 1.00 0.00 C -HETATM 20 H8R OL A 1 -6.117 -2.618 -2.753 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.918 -1.990 -1.732 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.413 -3.273 -0.754 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.109 -4.081 -1.123 1.00 0.00 H -HETATM 24 C110 OL A 1 -6.224 -3.232 0.554 1.00 0.00 C -HETATM 25 H10R OL A 1 -6.551 -4.117 1.205 1.00 0.00 H -HETATM 26 C111 OL A 1 -5.362 -2.146 1.178 1.00 0.00 C -HETATM 27 H11R OL A 1 -4.354 -2.474 1.512 1.00 0.00 H -HETATM 28 H11S OL A 1 -5.005 -1.399 0.504 1.00 0.00 H -HETATM 29 C112 OL A 1 -6.033 -1.454 2.351 1.00 0.00 C -HETATM 30 H12R OL A 1 -7.104 -1.492 2.266 1.00 0.00 H -HETATM 31 H12S OL A 1 -5.933 -2.137 3.223 1.00 0.00 H -HETATM 32 C113 OL A 1 -5.543 -0.156 2.576 1.00 0.00 C -HETATM 33 H13R OL A 1 -4.451 -0.132 2.623 1.00 0.00 H -HETATM 34 H13S OL A 1 -5.787 0.400 1.637 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.229 0.642 3.729 1.00 0.00 C -HETATM 36 H14R OL A 1 -7.287 0.452 3.575 1.00 0.00 H -HETATM 37 H14S OL A 1 -6.029 0.216 4.701 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.025 2.141 3.793 1.00 0.00 C -HETATM 39 H15R OL A 1 -6.560 2.578 2.899 1.00 0.00 H -HETATM 40 H15S OL A 1 -6.538 2.468 4.614 1.00 0.00 H -HETATM 41 C116 OL A 1 -4.601 2.593 3.725 1.00 0.00 C -HETATM 42 H16R OL A 1 -4.089 2.503 4.669 1.00 0.00 H -HETATM 43 H16S OL A 1 -4.101 1.964 3.065 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.419 3.997 3.161 1.00 0.00 C -HETATM 45 H17R OL A 1 -3.431 4.291 2.823 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.946 4.185 2.233 1.00 0.00 H -HETATM 47 C118 OL A 1 -4.982 5.072 4.108 1.00 0.00 C -HETATM 48 H18R OL A 1 -4.993 6.031 3.573 1.00 0.00 H -HETATM 49 H18S OL A 1 -4.317 5.199 5.002 1.00 0.00 H -HETATM 50 H18T OL A 1 -6.018 4.934 4.380 1.00 0.00 H +HETATM 1 C12 OL A 1 -1.668 1.223 0.022 1.00 0.00 C +HETATM 2 H2R OL A 1 -1.064 1.216 0.836 1.00 0.00 H +HETATM 3 H2S OL A 1 -1.104 1.050 -0.866 1.00 0.00 H +HETATM 4 C13 OL A 1 -2.479 2.502 -0.004 1.00 0.00 C +HETATM 5 H3R OL A 1 -1.756 3.346 -0.228 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.183 2.353 -0.798 1.00 0.00 H +HETATM 7 C14 OL A 1 -3.123 2.806 1.314 1.00 0.00 C +HETATM 8 H4R OL A 1 -3.524 3.856 1.466 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.051 2.216 1.192 1.00 0.00 H +HETATM 10 C15 OL A 1 -2.380 2.490 2.608 1.00 0.00 C +HETATM 11 H5R OL A 1 -2.233 1.437 2.764 1.00 0.00 H +HETATM 12 H5S OL A 1 -1.323 2.949 2.603 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.062 3.061 3.820 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.606 2.641 4.735 1.00 0.00 H +HETATM 15 H6S OL A 1 -2.903 4.101 3.932 1.00 0.00 H +HETATM 16 C17 OL A 1 -4.558 2.895 3.924 1.00 0.00 C +HETATM 17 H7R OL A 1 -5.031 3.345 4.833 1.00 0.00 H +HETATM 18 H7S OL A 1 -5.062 3.438 3.116 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.160 1.494 3.852 1.00 0.00 C +HETATM 20 H8R OL A 1 -4.801 0.886 3.000 1.00 0.00 H +HETATM 21 H8S OL A 1 -4.931 0.897 4.756 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.643 1.499 3.720 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.187 1.783 4.600 1.00 0.00 H +HETATM 24 C110 OL A 1 -7.331 1.404 2.578 1.00 0.00 C +HETATM 25 H10R OL A 1 -8.302 1.577 2.671 1.00 0.00 H +HETATM 26 C111 OL A 1 -6.855 0.858 1.300 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.828 0.655 1.411 1.00 0.00 H +HETATM 28 H11S OL A 1 -7.346 -0.080 1.172 1.00 0.00 H +HETATM 29 C112 OL A 1 -7.235 1.865 0.264 1.00 0.00 C +HETATM 30 H12R OL A 1 -8.129 2.380 0.608 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.447 2.619 0.151 1.00 0.00 H +HETATM 32 C113 OL A 1 -7.390 1.246 -1.108 1.00 0.00 C +HETATM 33 H13R OL A 1 -8.242 0.562 -1.005 1.00 0.00 H +HETATM 34 H13S OL A 1 -7.754 2.000 -1.758 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.144 0.571 -1.719 1.00 0.00 C +HETATM 36 H14R OL A 1 -5.367 1.236 -1.947 1.00 0.00 H +HETATM 37 H14S OL A 1 -5.700 -0.165 -1.010 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.518 -0.253 -2.945 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.216 -0.937 -2.566 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.024 0.278 -3.754 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.337 -1.114 -3.461 1.00 0.00 C +HETATM 42 H16R OL A 1 -4.959 -1.760 -2.648 1.00 0.00 H +HETATM 43 H16S OL A 1 -5.639 -1.838 -4.184 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.275 -0.268 -4.189 1.00 0.00 C +HETATM 45 H17R OL A 1 -4.727 0.390 -4.986 1.00 0.00 H +HETATM 46 H17S OL A 1 -3.720 0.328 -3.481 1.00 0.00 H +HETATM 47 C118 OL A 1 -3.258 -1.118 -4.887 1.00 0.00 C +HETATM 48 H18R OL A 1 -2.482 -0.430 -5.280 1.00 0.00 H +HETATM 49 H18S OL A 1 -3.540 -1.898 -5.641 1.00 0.00 H +HETATM 50 H18T OL A 1 -2.841 -1.816 -4.155 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -4.582 3.991 -2.031 1.00 0.00 C -HETATM 53 O12 PH- B 1 -4.855 4.863 -2.751 1.00 0.00 O -HETATM 54 O11 PH- B 1 -3.782 2.933 -2.308 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.200 2.956 -3.606 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.663 3.929 -3.799 1.00 0.00 H -HETATM 57 HS PH- B 1 -4.051 2.904 -4.246 1.00 0.00 H -HETATM 58 C2 PH- B 1 -2.444 1.674 -3.918 1.00 0.00 C -HETATM 59 HX PH- B 1 -3.080 0.823 -3.628 1.00 0.00 H -HETATM 60 C3 PH- B 1 -2.266 1.587 -5.453 1.00 0.00 C -HETATM 61 HA PH- B 1 -1.393 2.183 -5.763 1.00 0.00 H -HETATM 62 HB PH- B 1 -3.112 2.141 -5.959 1.00 0.00 H -HETATM 63 O31 PH- B 1 -2.136 0.240 -5.941 1.00 0.00 O -HETATM 64 P31 PH- B 1 -3.312 -0.776 -6.046 1.00 0.00 P -HETATM 65 O32 PH- B 1 -3.438 -1.228 -4.611 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -3.155 -2.093 -4.789 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.587 -0.174 -6.298 1.00 0.00 O -HETATM 68 O34 PH- B 1 -2.913 -2.058 -6.616 1.00 0.00 O -HETATM 69 O21 PH- B 1 -1.177 1.686 -3.282 1.00 0.00 O -HETATM 70 C21 PH- B 1 -0.309 2.718 -3.259 1.00 0.00 C -HETATM 71 O22 PH- B 1 -0.455 3.854 -3.794 1.00 0.00 O +HETATM 52 C11 PH- B 1 -2.568 0.024 0.167 1.00 0.00 C +HETATM 53 O12 PH- B 1 -3.217 -0.406 -0.750 1.00 0.00 O +HETATM 54 O11 PH- B 1 -2.688 -0.481 1.421 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.138 -1.808 1.711 1.00 0.00 C +HETATM 56 HR PH- B 1 -3.052 -1.958 2.819 1.00 0.00 H +HETATM 57 HS PH- B 1 -2.521 -2.505 1.215 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.637 -1.980 1.390 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.031 -1.063 0.914 1.00 0.00 H +HETATM 60 C3 PH- B 1 -5.496 -2.370 2.633 1.00 0.00 C +HETATM 61 HA PH- B 1 -5.470 -3.453 2.670 1.00 0.00 H +HETATM 62 HB PH- B 1 -6.540 -1.909 2.505 1.00 0.00 H +HETATM 63 O31 PH- B 1 -5.021 -1.914 3.802 1.00 0.00 O +HETATM 64 P31 PH- B 1 -5.818 -2.172 5.135 1.00 0.00 P +HETATM 65 O32 PH- B 1 -7.172 -1.575 5.131 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -7.383 -2.269 5.713 1.00 0.00 H +HETATM 67 O33 PH- B 1 -5.146 -1.572 6.297 1.00 0.00 O +HETATM 68 O34 PH- B 1 -6.309 -3.603 5.270 1.00 0.00 O +HETATM 69 O21 PH- B 1 -4.540 -3.008 0.345 1.00 0.00 O +HETATM 70 C21 PH- B 1 -5.600 -3.327 -0.354 1.00 0.00 C +HETATM 71 O22 PH- B 1 -6.648 -2.654 -0.304 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 -2.049 -1.278 3.774 1.00 0.00 C -HETATM 74 H16R AR C 1 -2.610 -2.067 3.288 1.00 0.00 H -HETATM 75 H16S AR C 1 -2.784 -0.448 3.862 1.00 0.00 H -HETATM 76 C115 AR C 1 -1.506 -1.620 5.150 1.00 0.00 C -HETATM 77 H15R AR C 1 -0.816 -2.416 5.136 1.00 0.00 H -HETATM 78 C114 AR C 1 -1.871 -1.040 6.304 1.00 0.00 C -HETATM 79 H14R AR C 1 -1.399 -1.399 7.256 1.00 0.00 H -HETATM 80 C113 AR C 1 -2.705 0.194 6.467 1.00 0.00 C -HETATM 81 H13R AR C 1 -3.550 -0.103 7.031 1.00 0.00 H -HETATM 82 H13S AR C 1 -3.221 0.439 5.562 1.00 0.00 H -HETATM 83 C112 AR C 1 -1.926 1.305 7.072 1.00 0.00 C -HETATM 84 H12R AR C 1 -1.943 1.358 8.162 1.00 0.00 H -HETATM 85 C111 AR C 1 -1.396 2.316 6.375 1.00 0.00 C -HETATM 86 H11R AR C 1 -0.953 3.126 6.998 1.00 0.00 H -HETATM 87 C110 AR C 1 -1.210 2.313 4.886 1.00 0.00 C -HETATM 88 H10R AR C 1 -2.081 1.958 4.328 1.00 0.00 H -HETATM 89 H10S AR C 1 -0.459 1.573 4.698 1.00 0.00 H -HETATM 90 C19 AR C 1 -0.710 3.577 4.328 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.338 4.264 5.134 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.612 3.965 3.060 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.177 4.904 2.732 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.998 3.098 1.848 1.00 0.00 C -HETATM 95 H7R AR C 1 -1.893 2.473 2.173 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.212 2.345 1.520 1.00 0.00 H -HETATM 97 C16 AR C 1 -1.475 4.130 0.822 1.00 0.00 C -HETATM 98 H6R AR C 1 -2.429 4.494 1.021 1.00 0.00 H -HETATM 99 C15 AR C 1 -0.894 4.465 -0.355 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.325 5.138 -1.098 1.00 0.00 H -HETATM 101 C14 AR C 1 0.438 4.010 -0.722 1.00 0.00 C -HETATM 102 H4R AR C 1 1.011 4.305 0.123 1.00 0.00 H -HETATM 103 H4S AR C 1 0.832 4.689 -1.487 1.00 0.00 H -HETATM 104 C13 AR C 1 0.771 2.560 -1.003 1.00 0.00 C -HETATM 105 H3R AR C 1 0.028 1.868 -0.534 1.00 0.00 H -HETATM 106 H3S AR C 1 1.712 2.300 -0.590 1.00 0.00 H -HETATM 107 C12 AR C 1 0.861 2.293 -2.439 1.00 0.00 C -HETATM 108 H2R AR C 1 1.703 2.748 -2.875 1.00 0.00 H -HETATM 109 H2S AR C 1 1.003 1.188 -2.627 1.00 0.00 H -HETATM 110 C117 AR C 1 -0.917 -1.021 2.724 1.00 0.00 C -HETATM 111 H17R AR C 1 -0.133 -0.330 3.132 1.00 0.00 H -HETATM 112 H17S AR C 1 -0.314 -2.000 2.612 1.00 0.00 H -HETATM 113 C118 AR C 1 -1.340 -0.252 1.477 1.00 0.00 C -HETATM 114 H18R AR C 1 -2.136 0.423 1.851 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.587 0.422 1.098 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.850 -1.168 0.304 1.00 0.00 C -HETATM 117 H19R AR C 1 -1.016 -1.896 0.043 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.712 -1.743 0.625 1.00 0.00 H -HETATM 119 C120 AR C 1 -2.274 -0.364 -0.938 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.865 -1.023 -1.577 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.379 -0.082 -1.469 1.00 0.00 H -HETATM 122 H20T AR C 1 -2.795 0.543 -0.631 1.00 0.00 H +HETATM 73 C116 AR C 1 0.666 -2.726 4.612 1.00 0.00 C +HETATM 74 H16R AR C 1 0.315 -3.145 3.609 1.00 0.00 H +HETATM 75 H16S AR C 1 -0.080 -3.097 5.384 1.00 0.00 H +HETATM 76 C115 AR C 1 2.084 -3.136 4.868 1.00 0.00 C +HETATM 77 H15R AR C 1 2.596 -2.510 5.598 1.00 0.00 H +HETATM 78 C114 AR C 1 2.740 -4.133 4.342 1.00 0.00 C +HETATM 79 H14R AR C 1 3.780 -4.248 4.482 1.00 0.00 H +HETATM 80 C113 AR C 1 2.306 -5.191 3.417 1.00 0.00 C +HETATM 81 H13R AR C 1 1.218 -5.130 3.375 1.00 0.00 H +HETATM 82 H13S AR C 1 2.634 -6.224 3.743 1.00 0.00 H +HETATM 83 C112 AR C 1 2.839 -4.864 2.038 1.00 0.00 C +HETATM 84 H12R AR C 1 3.926 -4.715 1.926 1.00 0.00 H +HETATM 85 C111 AR C 1 2.205 -4.705 0.893 1.00 0.00 C +HETATM 86 H11R AR C 1 2.814 -4.573 0.027 1.00 0.00 H +HETATM 87 C110 AR C 1 0.731 -4.690 0.630 1.00 0.00 C +HETATM 88 H10R AR C 1 0.218 -5.252 1.432 1.00 0.00 H +HETATM 89 H10S AR C 1 0.579 -5.249 -0.277 1.00 0.00 H +HETATM 90 C19 AR C 1 0.193 -3.358 0.728 1.00 0.00 C +HETATM 91 H9R AR C 1 0.033 -2.939 1.727 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.274 -2.623 -0.273 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.660 -1.599 0.071 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.266 -2.691 -1.710 1.00 0.00 C +HETATM 95 H7R AR C 1 0.419 -2.108 -2.243 1.00 0.00 H +HETATM 96 H7S AR C 1 -1.093 -2.057 -2.020 1.00 0.00 H +HETATM 97 C16 AR C 1 -0.391 -4.023 -2.212 1.00 0.00 C +HETATM 98 H6R AR C 1 0.554 -4.575 -2.540 1.00 0.00 H +HETATM 99 C15 AR C 1 -1.531 -4.651 -2.289 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.449 -5.682 -2.648 1.00 0.00 H +HETATM 101 C14 AR C 1 -2.973 -4.077 -2.232 1.00 0.00 C +HETATM 102 H4R AR C 1 -3.291 -3.925 -3.256 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.987 -3.116 -1.805 1.00 0.00 H +HETATM 104 C13 AR C 1 -3.918 -4.980 -1.417 1.00 0.00 C +HETATM 105 H3R AR C 1 -3.917 -6.026 -1.721 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.368 -5.011 -0.424 1.00 0.00 H +HETATM 107 C12 AR C 1 -5.353 -4.477 -1.364 1.00 0.00 C +HETATM 108 H2R AR C 1 -5.989 -5.254 -0.911 1.00 0.00 H +HETATM 109 H2S AR C 1 -5.841 -4.237 -2.279 1.00 0.00 H +HETATM 110 C117 AR C 1 0.585 -1.195 4.516 1.00 0.00 C +HETATM 111 H17R AR C 1 0.833 -0.789 5.425 1.00 0.00 H +HETATM 112 H17S AR C 1 1.389 -1.008 3.830 1.00 0.00 H +HETATM 113 C118 AR C 1 -0.777 -0.628 4.093 1.00 0.00 C +HETATM 114 H18R AR C 1 -0.708 0.445 4.064 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.973 -1.102 3.154 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.922 -0.971 4.985 1.00 0.00 C +HETATM 117 H19R AR C 1 -2.807 -0.542 4.547 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.135 -1.998 5.174 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.976 -0.170 6.318 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.943 -0.283 6.730 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.807 0.931 6.184 1.00 0.00 H +HETATM 122 H20T AR C 1 -1.272 -0.493 7.096 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 1.706 -5.037 0.631 1.00 0.00 C -HETATM 125 H16R DHA D 1 2.131 -4.187 0.146 1.00 0.00 H -HETATM 126 C115 DHA D 1 1.742 -6.365 0.041 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.874 -7.101 0.843 1.00 0.00 H -HETATM 128 H15S DHA D 1 2.548 -6.507 -0.706 1.00 0.00 H -HETATM 129 C114 DHA D 1 0.420 -6.659 -0.626 1.00 0.00 C -HETATM 130 H14R DHA D 1 -0.162 -7.469 -0.158 1.00 0.00 H -HETATM 131 C113 DHA D 1 -0.055 -6.074 -1.705 1.00 0.00 C -HETATM 132 H13R DHA D 1 -0.972 -6.467 -2.169 1.00 0.00 H -HETATM 133 C112 DHA D 1 0.497 -4.896 -2.499 1.00 0.00 C -HETATM 134 H12R DHA D 1 0.502 -5.127 -3.605 1.00 0.00 H -HETATM 135 H12S DHA D 1 1.528 -4.581 -2.266 1.00 0.00 H -HETATM 136 C111 DHA D 1 -0.347 -3.725 -2.200 1.00 0.00 C -HETATM 137 H11R DHA D 1 -0.734 -3.649 -1.193 1.00 0.00 H -HETATM 138 C110 DHA D 1 -0.677 -2.745 -3.045 1.00 0.00 C -HETATM 139 H10R DHA D 1 -1.402 -1.988 -2.706 1.00 0.00 H -HETATM 140 C19 DHA D 1 -0.017 -2.462 -4.381 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.788 -1.984 -5.064 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.174 -3.368 -4.843 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.177 -1.589 -4.302 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.036 -0.692 -3.737 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.276 -1.643 -5.076 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.987 -0.779 -5.024 1.00 0.00 H -HETATM 147 C16 DHA D 1 2.600 -2.683 -6.100 1.00 0.00 C -HETATM 148 H6R DHA D 1 1.655 -3.145 -6.615 1.00 0.00 H -HETATM 149 H6S DHA D 1 3.177 -2.159 -6.864 1.00 0.00 H -HETATM 150 C15 DHA D 1 3.496 -3.666 -5.437 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.569 -3.538 -5.778 1.00 0.00 H -HETATM 152 C14 DHA D 1 3.310 -4.637 -4.530 1.00 0.00 C -HETATM 153 H4R DHA D 1 2.267 -4.729 -4.171 1.00 0.00 H -HETATM 154 C13 DHA D 1 4.380 -5.465 -3.741 1.00 0.00 C -HETATM 155 H3R DHA D 1 4.617 -6.395 -4.263 1.00 0.00 H -HETATM 156 H3S DHA D 1 3.848 -5.682 -2.799 1.00 0.00 H -HETATM 157 C12 DHA D 1 5.583 -4.812 -3.258 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.143 -4.670 -4.100 1.00 0.00 H -HETATM 159 H2S DHA D 1 6.238 -5.370 -2.571 1.00 0.00 H -HETATM 160 C117 DHA D 1 1.279 -4.821 1.900 1.00 0.00 C -HETATM 161 H17R DHA D 1 1.287 -3.742 2.125 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.712 -5.752 2.914 1.00 0.00 C -HETATM 163 H18R DHA D 1 1.334 -6.655 3.000 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.793 -5.417 3.937 1.00 0.00 H -HETATM 165 C119 DHA D 1 -0.700 -6.137 2.769 1.00 0.00 C -HETATM 166 H19R DHA D 1 -0.918 -7.068 3.404 1.00 0.00 H -HETATM 167 C120 DHA D 1 -1.806 -5.672 2.153 1.00 0.00 C -HETATM 168 H20R DHA D 1 -2.796 -6.141 2.376 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.877 -4.478 1.275 1.00 0.00 C -HETATM 170 H21R DHA D 1 -2.371 -3.716 1.909 1.00 0.00 H -HETATM 171 H21S DHA D 1 -0.864 -4.223 0.859 1.00 0.00 H -HETATM 172 C122 DHA D 1 -2.807 -4.816 0.137 1.00 0.00 C -HETATM 173 H22R DHA D 1 -2.964 -4.049 -0.492 1.00 0.00 H -HETATM 174 H22S DHA D 1 -3.847 -5.124 0.556 1.00 0.00 H -HETATM 175 H22T DHA D 1 -2.401 -5.624 -0.492 1.00 0.00 H +HETATM 124 C116 DHA D 1 3.318 3.466 -2.999 1.00 0.00 C +HETATM 125 H16R DHA D 1 4.389 3.650 -2.925 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.859 1.992 -3.149 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.776 1.939 -3.314 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.027 1.418 -2.254 1.00 0.00 H +HETATM 129 C114 DHA D 1 3.629 1.452 -4.333 1.00 0.00 C +HETATM 130 H14R DHA D 1 4.646 1.394 -4.138 1.00 0.00 H +HETATM 131 C113 DHA D 1 3.069 1.094 -5.496 1.00 0.00 C +HETATM 132 H13R DHA D 1 3.729 0.603 -6.154 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.644 1.179 -6.012 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.566 2.001 -6.600 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.954 1.348 -5.168 1.00 0.00 H +HETATM 136 C111 DHA D 1 1.286 -0.067 -6.710 1.00 0.00 C +HETATM 137 H11R DHA D 1 1.402 -0.011 -7.767 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.865 -1.240 -6.222 1.00 0.00 C +HETATM 139 H10R DHA D 1 0.737 -2.143 -6.890 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.779 -1.538 -4.750 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.258 -1.831 -4.537 1.00 0.00 H +HETATM 142 H9S DHA D 1 1.117 -0.702 -4.057 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.700 -2.735 -4.481 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.504 -3.667 -4.944 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.837 -2.563 -3.738 1.00 0.00 C +HETATM 146 H7R DHA D 1 3.040 -1.597 -3.283 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.891 -3.696 -3.546 1.00 0.00 C +HETATM 148 H6R DHA D 1 3.334 -4.631 -3.487 1.00 0.00 H +HETATM 149 H6S DHA D 1 4.356 -3.615 -2.576 1.00 0.00 H +HETATM 150 C15 DHA D 1 5.031 -3.763 -4.563 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.874 -4.522 -5.253 1.00 0.00 H +HETATM 152 C14 DHA D 1 6.082 -2.939 -4.720 1.00 0.00 C +HETATM 153 H4R DHA D 1 6.847 -3.106 -5.487 1.00 0.00 H +HETATM 154 C13 DHA D 1 6.391 -1.786 -3.783 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.566 -1.532 -3.087 1.00 0.00 H +HETATM 156 H3S DHA D 1 7.229 -2.173 -3.147 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.842 -0.565 -4.524 1.00 0.00 C +HETATM 158 H2R DHA D 1 5.886 -0.098 -4.862 1.00 0.00 H +HETATM 159 H2S DHA D 1 7.457 -0.773 -5.375 1.00 0.00 H +HETATM 160 C117 DHA D 1 2.419 4.485 -2.950 1.00 0.00 C +HETATM 161 H17R DHA D 1 2.840 5.425 -2.806 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.925 4.368 -2.917 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.571 3.526 -2.392 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.501 5.220 -2.365 1.00 0.00 H +HETATM 165 C119 DHA D 1 0.260 4.389 -4.275 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.793 4.915 -5.076 1.00 0.00 H +HETATM 167 C120 DHA D 1 -0.871 3.773 -4.609 1.00 0.00 C +HETATM 168 H20R DHA D 1 -1.207 3.865 -5.629 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.736 2.981 -3.634 1.00 0.00 C +HETATM 170 H21R DHA D 1 -1.676 3.462 -2.657 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.768 2.891 -3.947 1.00 0.00 H +HETATM 172 C122 DHA D 1 -1.150 1.549 -3.518 1.00 0.00 C +HETATM 173 H22R DHA D 1 -1.756 0.954 -2.843 1.00 0.00 H +HETATM 174 H22S DHA D 1 -0.165 1.613 -3.002 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.051 0.993 -4.454 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 5.146 -3.423 -2.747 1.00 0.00 C -HETATM 178 O12 PS E 1 5.807 -2.448 -3.094 1.00 0.00 O -HETATM 179 O11 PS E 1 4.171 -3.373 -1.826 1.00 0.00 O -HETATM 180 C1 PS E 1 3.276 -2.203 -1.708 1.00 0.00 C -HETATM 181 HR PS E 1 2.333 -2.549 -1.152 1.00 0.00 H -HETATM 182 HS PS E 1 2.900 -1.887 -2.636 1.00 0.00 H -HETATM 183 C2 PS E 1 3.886 -1.062 -0.878 1.00 0.00 C -HETATM 184 HX PS E 1 3.100 -0.379 -0.676 1.00 0.00 H -HETATM 185 C3 PS E 1 4.473 -1.555 0.453 1.00 0.00 C -HETATM 186 HA PS E 1 5.531 -1.621 0.434 1.00 0.00 H -HETATM 187 HB PS E 1 3.971 -2.546 0.711 1.00 0.00 H -HETATM 188 O31 PS E 1 4.232 -0.562 1.442 1.00 0.00 O -HETATM 189 P31 PS E 1 2.812 -0.259 2.067 1.00 0.00 P -HETATM 190 O32 PS E 1 3.165 -0.502 3.636 1.00 0.00 O -HETATM 191 C31 PS E 1 3.697 0.450 4.479 1.00 0.00 C -HETATM 192 H1A PS E 1 4.510 1.045 3.961 1.00 0.00 H -HETATM 193 H1B PS E 1 4.132 -0.172 5.252 1.00 0.00 H -HETATM 194 C32 PS E 1 2.681 1.437 4.964 1.00 0.00 C -HETATM 195 H2A PS E 1 1.930 0.895 5.447 1.00 0.00 H -HETATM 196 N31 PS E 1 2.051 2.386 3.962 1.00 0.00 N -HETATM 197 HN1A PS E 1 1.044 2.223 3.829 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.112 3.431 4.249 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.572 2.209 3.099 1.00 0.00 H -HETATM 200 C33 PS E 1 3.274 2.323 6.003 1.00 0.00 C -HETATM 201 O33 PS E 1 1.833 -1.297 1.582 1.00 0.00 O -HETATM 202 O34 PS E 1 2.588 1.146 1.788 1.00 0.00 O -HETATM 203 O21 PS E 1 4.888 -0.307 -1.561 1.00 0.00 O -HETATM 204 C21 PS E 1 4.569 0.480 -2.605 1.00 0.00 C -HETATM 205 O22 PS E 1 3.496 0.669 -3.088 1.00 0.00 O -HETATM 206 O35 PS E 1 2.879 3.461 6.005 1.00 0.00 O -HETATM 207 O36 PS E 1 4.008 1.830 6.802 1.00 0.00 O +HETATM 177 C11 PS E 1 7.638 0.442 -3.700 1.00 0.00 C +HETATM 178 O12 PS E 1 8.864 0.355 -3.613 1.00 0.00 O +HETATM 179 O11 PS E 1 6.880 1.372 -3.130 1.00 0.00 O +HETATM 180 C1 PS E 1 7.321 2.123 -1.990 1.00 0.00 C +HETATM 181 HR PS E 1 6.994 3.172 -2.041 1.00 0.00 H +HETATM 182 HS PS E 1 8.418 2.135 -1.972 1.00 0.00 H +HETATM 183 C2 PS E 1 6.693 1.647 -0.665 1.00 0.00 C +HETATM 184 HX PS E 1 7.221 2.003 0.207 1.00 0.00 H +HETATM 185 C3 PS E 1 6.656 0.121 -0.676 1.00 0.00 C +HETATM 186 HA PS E 1 7.653 -0.249 -0.671 1.00 0.00 H +HETATM 187 HB PS E 1 6.185 -0.188 -1.540 1.00 0.00 H +HETATM 188 O31 PS E 1 5.989 -0.411 0.482 1.00 0.00 O +HETATM 189 P31 PS E 1 5.744 -1.966 0.523 1.00 0.00 P +HETATM 190 O32 PS E 1 4.569 -2.112 -0.498 1.00 0.00 O +HETATM 191 C31 PS E 1 3.489 -1.156 -0.646 1.00 0.00 C +HETATM 192 H1A PS E 1 2.761 -1.628 -1.354 1.00 0.00 H +HETATM 193 H1B PS E 1 3.888 -0.306 -1.138 1.00 0.00 H +HETATM 194 C32 PS E 1 2.816 -0.745 0.668 1.00 0.00 C +HETATM 195 H2A PS E 1 3.370 -0.001 1.189 1.00 0.00 H +HETATM 196 N31 PS E 1 2.668 -1.865 1.671 1.00 0.00 N +HETATM 197 HN1A PS E 1 3.578 -2.316 1.960 1.00 0.00 H +HETATM 198 HN1B PS E 1 1.988 -1.718 2.476 1.00 0.00 H +HETATM 199 HN1C PS E 1 2.182 -2.551 1.075 1.00 0.00 H +HETATM 200 C33 PS E 1 1.477 -0.129 0.400 1.00 0.00 C +HETATM 201 O33 PS E 1 5.180 -2.414 1.818 1.00 0.00 O +HETATM 202 O34 PS E 1 6.916 -2.718 0.023 1.00 0.00 O +HETATM 203 O21 PS E 1 5.312 2.173 -0.436 1.00 0.00 O +HETATM 204 C21 PS E 1 5.180 3.486 -0.068 1.00 0.00 C +HETATM 205 O22 PS E 1 6.164 4.279 -0.056 1.00 0.00 O +HETATM 206 O35 PS E 1 0.708 -0.297 1.291 1.00 0.00 O +HETATM 207 O36 PS E 1 1.175 0.293 -0.711 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 7.537 1.343 0.336 1.00 0.00 H -HETATM 210 C112 LAL F 1 8.001 0.682 1.076 1.00 0.00 C -HETATM 211 H12R LAL F 1 9.004 1.061 1.144 1.00 0.00 H -HETATM 212 H12S LAL F 1 8.006 -0.322 0.636 1.00 0.00 H -HETATM 213 C111 LAL F 1 7.361 0.715 2.518 1.00 0.00 C -HETATM 214 H11R LAL F 1 8.033 0.499 3.285 1.00 0.00 H -HETATM 215 H11S LAL F 1 6.479 0.051 2.561 1.00 0.00 H -HETATM 216 C110 LAL F 1 6.837 2.141 2.857 1.00 0.00 C -HETATM 217 H10R LAL F 1 7.700 2.849 3.061 1.00 0.00 H -HETATM 218 H10S LAL F 1 6.302 2.135 3.822 1.00 0.00 H -HETATM 219 C19 LAL F 1 5.806 2.754 1.899 1.00 0.00 C -HETATM 220 H9R LAL F 1 5.082 1.985 1.731 1.00 0.00 H -HETATM 221 H9S LAL F 1 6.351 3.086 0.984 1.00 0.00 H -HETATM 222 C18 LAL F 1 5.124 4.024 2.381 1.00 0.00 C -HETATM 223 H8R LAL F 1 5.840 4.794 2.583 1.00 0.00 H -HETATM 224 H8S LAL F 1 4.494 3.820 3.236 1.00 0.00 H -HETATM 225 C17 LAL F 1 4.167 4.561 1.268 1.00 0.00 C -HETATM 226 H7R LAL F 1 3.610 5.327 1.833 1.00 0.00 H -HETATM 227 H7S LAL F 1 3.407 3.782 1.066 1.00 0.00 H -HETATM 228 C16 LAL F 1 4.894 5.296 0.025 1.00 0.00 C -HETATM 229 H6R LAL F 1 5.962 5.427 0.196 1.00 0.00 H -HETATM 230 H6S LAL F 1 4.525 6.339 -0.141 1.00 0.00 H -HETATM 231 C15 LAL F 1 4.766 4.687 -1.400 1.00 0.00 C -HETATM 232 H5R LAL F 1 5.273 5.387 -1.985 1.00 0.00 H -HETATM 233 H5S LAL F 1 3.723 4.515 -1.690 1.00 0.00 H -HETATM 234 C14 LAL F 1 5.393 3.291 -1.496 1.00 0.00 C -HETATM 235 H4R LAL F 1 4.820 2.627 -0.915 1.00 0.00 H -HETATM 236 H4S LAL F 1 6.450 3.347 -1.167 1.00 0.00 H -HETATM 237 C13 LAL F 1 5.519 2.732 -2.928 1.00 0.00 C -HETATM 238 H3R LAL F 1 4.608 3.034 -3.477 1.00 0.00 H -HETATM 239 H3S LAL F 1 6.273 3.218 -3.528 1.00 0.00 H -HETATM 240 C12 LAL F 1 5.745 1.223 -3.004 1.00 0.00 C -HETATM 241 H2R LAL F 1 5.933 1.067 -4.071 1.00 0.00 H -HETATM 242 H2S LAL F 1 6.561 1.145 -2.290 1.00 0.00 H +HETATM 209 H12T LAL F 1 5.185 -2.173 5.804 1.00 0.00 H +HETATM 210 C112 LAL F 1 5.229 -1.469 4.974 1.00 0.00 C +HETATM 211 H12R LAL F 1 5.096 -1.973 4.106 1.00 0.00 H +HETATM 212 H12S LAL F 1 6.301 -1.251 4.941 1.00 0.00 H +HETATM 213 C111 LAL F 1 4.447 -0.226 5.282 1.00 0.00 C +HETATM 214 H11R LAL F 1 4.666 0.136 6.293 1.00 0.00 H +HETATM 215 H11S LAL F 1 3.435 -0.459 5.347 1.00 0.00 H +HETATM 216 C110 LAL F 1 4.565 0.863 4.183 1.00 0.00 C +HETATM 217 H10R LAL F 1 4.157 0.393 3.315 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.558 1.204 4.002 1.00 0.00 H +HETATM 219 C19 LAL F 1 3.697 2.076 4.321 1.00 0.00 C +HETATM 220 H9R LAL F 1 4.026 2.818 3.648 1.00 0.00 H +HETATM 221 H9S LAL F 1 3.691 2.560 5.279 1.00 0.00 H +HETATM 222 C18 LAL F 1 2.218 1.832 4.135 1.00 0.00 C +HETATM 223 H8R LAL F 1 1.866 1.095 4.805 1.00 0.00 H +HETATM 224 H8S LAL F 1 1.920 1.483 3.133 1.00 0.00 H +HETATM 225 C17 LAL F 1 1.438 3.130 4.307 1.00 0.00 C +HETATM 226 H7R LAL F 1 1.576 3.466 5.331 1.00 0.00 H +HETATM 227 H7S LAL F 1 0.458 2.775 4.185 1.00 0.00 H +HETATM 228 C16 LAL F 1 1.787 4.345 3.388 1.00 0.00 C +HETATM 229 H6R LAL F 1 2.840 4.652 3.436 1.00 0.00 H +HETATM 230 H6S LAL F 1 1.369 5.170 3.905 1.00 0.00 H +HETATM 231 C15 LAL F 1 1.229 4.389 1.889 1.00 0.00 C +HETATM 232 H5R LAL F 1 1.806 5.172 1.292 1.00 0.00 H +HETATM 233 H5S LAL F 1 0.168 4.703 2.011 1.00 0.00 H +HETATM 234 C14 LAL F 1 1.349 3.167 0.901 1.00 0.00 C +HETATM 235 H4R LAL F 1 0.875 3.524 0.002 1.00 0.00 H +HETATM 236 H4S LAL F 1 0.746 2.307 1.254 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.816 2.724 0.618 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.946 2.049 1.471 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.876 2.119 -0.266 1.00 0.00 H +HETATM 240 C12 LAL F 1 3.787 3.863 0.434 1.00 0.00 C +HETATM 241 H2R LAL F 1 3.900 4.410 1.394 1.00 0.00 H +HETATM 242 H2S LAL F 1 3.461 4.684 -0.229 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 5 -HETATM 1 C12 OL A 1 -4.803 4.090 -0.787 1.00 0.00 C -HETATM 2 H2R OL A 1 -5.578 4.838 -0.704 1.00 0.00 H -HETATM 3 H2S OL A 1 -4.150 4.440 0.070 1.00 0.00 H -HETATM 4 C13 OL A 1 -5.341 2.664 -0.555 1.00 0.00 C -HETATM 5 H3R OL A 1 -4.490 1.945 -0.525 1.00 0.00 H -HETATM 6 H3S OL A 1 -5.635 2.780 0.490 1.00 0.00 H -HETATM 7 C14 OL A 1 -6.528 2.269 -1.423 1.00 0.00 C -HETATM 8 H4R OL A 1 -7.210 1.482 -0.886 1.00 0.00 H -HETATM 9 H4S OL A 1 -7.227 3.094 -1.623 1.00 0.00 H -HETATM 10 C15 OL A 1 -6.071 1.508 -2.656 1.00 0.00 C -HETATM 11 H5R OL A 1 -5.478 2.112 -3.371 1.00 0.00 H -HETATM 12 H5S OL A 1 -6.961 1.215 -3.214 1.00 0.00 H -HETATM 13 C16 OL A 1 -5.354 0.130 -2.462 1.00 0.00 C -HETATM 14 H6R OL A 1 -5.017 -0.170 -3.463 1.00 0.00 H -HETATM 15 H6S OL A 1 -4.473 0.273 -1.812 1.00 0.00 H -HETATM 16 C17 OL A 1 -6.276 -0.926 -1.718 1.00 0.00 C -HETATM 17 H7R OL A 1 -6.454 -0.554 -0.678 1.00 0.00 H -HETATM 18 H7S OL A 1 -7.237 -0.994 -2.166 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.726 -2.313 -1.524 1.00 0.00 C -HETATM 20 H8R OL A 1 -5.578 -2.857 -2.461 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.697 -2.126 -1.225 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.578 -3.067 -0.526 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.311 -3.738 -1.006 1.00 0.00 H -HETATM 24 C110 OL A 1 -6.399 -3.134 0.808 1.00 0.00 C -HETATM 25 H10R OL A 1 -7.114 -3.698 1.456 1.00 0.00 H -HETATM 26 C111 OL A 1 -5.461 -2.311 1.629 1.00 0.00 C -HETATM 27 H11R OL A 1 -4.761 -2.775 2.363 1.00 0.00 H -HETATM 28 H11S OL A 1 -4.860 -1.803 0.827 1.00 0.00 H -HETATM 29 C112 OL A 1 -6.301 -1.219 2.278 1.00 0.00 C -HETATM 30 H12R OL A 1 -7.007 -0.944 1.493 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.992 -1.678 3.025 1.00 0.00 H -HETATM 32 C113 OL A 1 -5.442 -0.074 2.868 1.00 0.00 C -HETATM 33 H13R OL A 1 -4.576 -0.454 3.459 1.00 0.00 H -HETATM 34 H13S OL A 1 -5.103 0.434 1.995 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.259 0.786 3.793 1.00 0.00 C -HETATM 36 H14R OL A 1 -7.301 0.625 3.440 1.00 0.00 H -HETATM 37 H14S OL A 1 -6.189 0.412 4.843 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.048 2.329 3.835 1.00 0.00 C -HETATM 39 H15R OL A 1 -6.770 2.738 3.122 1.00 0.00 H -HETATM 40 H15S OL A 1 -6.307 2.680 4.820 1.00 0.00 H -HETATM 41 C116 OL A 1 -4.633 2.769 3.574 1.00 0.00 C -HETATM 42 H16R OL A 1 -4.005 2.177 4.246 1.00 0.00 H -HETATM 43 H16S OL A 1 -4.319 2.473 2.572 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.385 4.309 3.712 1.00 0.00 C -HETATM 45 H17R OL A 1 -3.515 4.663 3.186 1.00 0.00 H -HETATM 46 H17S OL A 1 -5.220 4.886 3.363 1.00 0.00 H -HETATM 47 C118 OL A 1 -4.419 4.632 5.208 1.00 0.00 C -HETATM 48 H18R OL A 1 -3.874 5.520 5.503 1.00 0.00 H -HETATM 49 H18S OL A 1 -4.074 3.782 5.769 1.00 0.00 H -HETATM 50 H18T OL A 1 -5.494 4.709 5.328 1.00 0.00 H +HETATM 1 C12 OL A 1 -1.775 1.065 0.332 1.00 0.00 C +HETATM 2 H2R OL A 1 -1.143 1.019 1.167 1.00 0.00 H +HETATM 3 H2S OL A 1 -1.077 0.960 -0.562 1.00 0.00 H +HETATM 4 C13 OL A 1 -2.533 2.316 0.196 1.00 0.00 C +HETATM 5 H3R OL A 1 -1.758 3.003 -0.190 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.215 2.163 -0.630 1.00 0.00 H +HETATM 7 C14 OL A 1 -3.274 2.790 1.449 1.00 0.00 C +HETATM 8 H4R OL A 1 -3.449 3.884 1.231 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.267 2.266 1.419 1.00 0.00 H +HETATM 10 C15 OL A 1 -2.610 2.576 2.869 1.00 0.00 C +HETATM 11 H5R OL A 1 -2.511 1.534 3.072 1.00 0.00 H +HETATM 12 H5S OL A 1 -1.582 2.986 2.828 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.322 3.274 4.001 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.847 3.078 4.935 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.218 4.319 3.954 1.00 0.00 H +HETATM 16 C17 OL A 1 -4.812 2.865 4.125 1.00 0.00 C +HETATM 17 H7R OL A 1 -5.099 3.239 5.147 1.00 0.00 H +HETATM 18 H7S OL A 1 -5.414 3.495 3.422 1.00 0.00 H +HETATM 19 C18 OL A 1 -5.305 1.408 3.993 1.00 0.00 C +HETATM 20 H8R OL A 1 -4.849 0.820 3.161 1.00 0.00 H +HETATM 21 H8S OL A 1 -5.003 0.777 4.865 1.00 0.00 H +HETATM 22 C19 OL A 1 -6.800 1.539 3.880 1.00 0.00 C +HETATM 23 H9R OL A 1 -7.274 1.859 4.834 1.00 0.00 H +HETATM 24 C110 OL A 1 -7.496 1.298 2.756 1.00 0.00 C +HETATM 25 H10R OL A 1 -8.557 1.391 2.785 1.00 0.00 H +HETATM 26 C111 OL A 1 -6.980 0.998 1.379 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.925 0.713 1.406 1.00 0.00 H +HETATM 28 H11S OL A 1 -7.449 0.142 0.984 1.00 0.00 H +HETATM 29 C112 OL A 1 -7.130 2.102 0.331 1.00 0.00 C +HETATM 30 H12R OL A 1 -8.096 2.642 0.525 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.306 2.834 0.473 1.00 0.00 H +HETATM 32 C113 OL A 1 -7.254 1.560 -1.100 1.00 0.00 C +HETATM 33 H13R OL A 1 -8.248 1.012 -1.243 1.00 0.00 H +HETATM 34 H13S OL A 1 -7.270 2.376 -1.796 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.140 0.671 -1.557 1.00 0.00 C +HETATM 36 H14R OL A 1 -5.339 1.328 -1.840 1.00 0.00 H +HETATM 37 H14S OL A 1 -5.776 0.101 -0.699 1.00 0.00 H +HETATM 38 C115 OL A 1 -6.565 -0.305 -2.697 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.227 -1.011 -2.303 1.00 0.00 H +HETATM 40 H15S OL A 1 -7.167 0.200 -3.456 1.00 0.00 H +HETATM 41 C116 OL A 1 -5.447 -1.088 -3.259 1.00 0.00 C +HETATM 42 H16R OL A 1 -4.771 -1.464 -2.537 1.00 0.00 H +HETATM 43 H16S OL A 1 -5.800 -1.989 -3.669 1.00 0.00 H +HETATM 44 C117 OL A 1 -4.589 -0.350 -4.305 1.00 0.00 C +HETATM 45 H17R OL A 1 -5.173 -0.177 -5.179 1.00 0.00 H +HETATM 46 H17S OL A 1 -4.333 0.659 -3.967 1.00 0.00 H +HETATM 47 C118 OL A 1 -3.336 -1.141 -4.709 1.00 0.00 C +HETATM 48 H18R OL A 1 -2.878 -0.616 -5.483 1.00 0.00 H +HETATM 49 H18S OL A 1 -3.557 -2.150 -5.114 1.00 0.00 H +HETATM 50 H18T OL A 1 -2.639 -1.472 -3.944 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -4.179 4.309 -2.087 1.00 0.00 C -HETATM 53 O12 PH- B 1 -4.565 5.190 -2.833 1.00 0.00 O -HETATM 54 O11 PH- B 1 -3.267 3.366 -2.434 1.00 0.00 O -HETATM 55 C1 PH- B 1 -2.895 3.252 -3.811 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.345 4.107 -4.259 1.00 0.00 H -HETATM 57 HS PH- B 1 -3.818 3.086 -4.365 1.00 0.00 H -HETATM 58 C2 PH- B 1 -2.157 1.869 -4.018 1.00 0.00 C -HETATM 59 HX PH- B 1 -2.849 1.063 -3.821 1.00 0.00 H -HETATM 60 C3 PH- B 1 -1.728 1.515 -5.478 1.00 0.00 C -HETATM 61 HA PH- B 1 -0.760 1.894 -5.697 1.00 0.00 H -HETATM 62 HB PH- B 1 -2.419 2.064 -6.078 1.00 0.00 H -HETATM 63 O31 PH- B 1 -1.826 0.144 -5.991 1.00 0.00 O -HETATM 64 P31 PH- B 1 -3.232 -0.657 -6.321 1.00 0.00 P -HETATM 65 O32 PH- B 1 -3.369 -1.513 -5.078 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -3.127 -2.332 -5.579 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.358 0.229 -6.402 1.00 0.00 O -HETATM 68 O34 PH- B 1 -3.018 -1.872 -7.118 1.00 0.00 O -HETATM 69 O21 PH- B 1 -1.126 1.812 -3.005 1.00 0.00 O -HETATM 70 C21 PH- B 1 -0.105 2.642 -3.050 1.00 0.00 C -HETATM 71 O22 PH- B 1 -0.048 3.684 -3.679 1.00 0.00 O +HETATM 52 C11 PH- B 1 -2.630 -0.143 0.259 1.00 0.00 C +HETATM 53 O12 PH- B 1 -3.156 -0.552 -0.765 1.00 0.00 O +HETATM 54 O11 PH- B 1 -2.797 -0.737 1.513 1.00 0.00 O +HETATM 55 C1 PH- B 1 -3.132 -2.120 1.700 1.00 0.00 C +HETATM 56 HR PH- B 1 -2.898 -2.332 2.802 1.00 0.00 H +HETATM 57 HS PH- B 1 -2.614 -2.872 1.059 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.646 -2.435 1.474 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.208 -1.508 1.210 1.00 0.00 H +HETATM 60 C3 PH- B 1 -5.315 -2.870 2.796 1.00 0.00 C +HETATM 61 HA PH- B 1 -4.990 -3.796 3.156 1.00 0.00 H +HETATM 62 HB PH- B 1 -6.410 -2.995 2.552 1.00 0.00 H +HETATM 63 O31 PH- B 1 -5.251 -1.961 3.841 1.00 0.00 O +HETATM 64 P31 PH- B 1 -5.962 -2.106 5.273 1.00 0.00 P +HETATM 65 O32 PH- B 1 -7.319 -1.573 4.944 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -7.631 -2.456 4.937 1.00 0.00 H +HETATM 67 O33 PH- B 1 -5.124 -1.574 6.397 1.00 0.00 O +HETATM 68 O34 PH- B 1 -6.449 -3.452 5.286 1.00 0.00 O +HETATM 69 O21 PH- B 1 -4.734 -3.500 0.492 1.00 0.00 O +HETATM 70 C21 PH- B 1 -5.790 -3.676 -0.338 1.00 0.00 C +HETATM 71 O22 PH- B 1 -6.839 -3.099 -0.359 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 -1.814 -1.323 4.153 1.00 0.00 C -HETATM 74 H16R AR C 1 -2.368 -2.108 3.679 1.00 0.00 H -HETATM 75 H16S AR C 1 -2.525 -0.402 4.227 1.00 0.00 H -HETATM 76 C115 AR C 1 -1.133 -1.802 5.360 1.00 0.00 C -HETATM 77 H15R AR C 1 -0.709 -2.787 5.215 1.00 0.00 H -HETATM 78 C114 AR C 1 -1.188 -1.230 6.573 1.00 0.00 C -HETATM 79 H14R AR C 1 -0.867 -1.838 7.428 1.00 0.00 H -HETATM 80 C113 AR C 1 -1.663 0.128 6.880 1.00 0.00 C -HETATM 81 H13R AR C 1 -2.212 0.209 7.753 1.00 0.00 H -HETATM 82 H13S AR C 1 -2.289 0.301 6.029 1.00 0.00 H -HETATM 83 C112 AR C 1 -0.525 1.091 7.025 1.00 0.00 C -HETATM 84 H12R AR C 1 0.125 0.882 7.873 1.00 0.00 H -HETATM 85 C111 AR C 1 -0.328 2.160 6.163 1.00 0.00 C -HETATM 86 H11R AR C 1 0.548 2.765 6.343 1.00 0.00 H -HETATM 87 C110 AR C 1 -1.075 2.503 4.946 1.00 0.00 C -HETATM 88 H10R AR C 1 -2.165 2.446 5.231 1.00 0.00 H -HETATM 89 H10S AR C 1 -0.896 1.715 4.209 1.00 0.00 H -HETATM 90 C19 AR C 1 -0.731 3.906 4.506 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.468 4.580 5.299 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.783 4.252 3.226 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.536 5.307 2.990 1.00 0.00 H -HETATM 94 C17 AR C 1 -1.116 3.304 2.048 1.00 0.00 C -HETATM 95 H7R AR C 1 -1.928 2.652 2.200 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.168 2.794 1.908 1.00 0.00 H -HETATM 97 C16 AR C 1 -1.413 4.171 0.840 1.00 0.00 C -HETATM 98 H6R AR C 1 -2.338 4.697 0.784 1.00 0.00 H -HETATM 99 C15 AR C 1 -0.585 4.366 -0.166 1.00 0.00 C -HETATM 100 H5R AR C 1 -0.784 5.012 -1.047 1.00 0.00 H -HETATM 101 C14 AR C 1 0.821 3.739 -0.282 1.00 0.00 C -HETATM 102 H4R AR C 1 1.241 3.617 0.750 1.00 0.00 H -HETATM 103 H4S AR C 1 1.535 4.427 -0.718 1.00 0.00 H -HETATM 104 C13 AR C 1 0.947 2.342 -0.776 1.00 0.00 C -HETATM 105 H3R AR C 1 0.183 1.752 -0.298 1.00 0.00 H -HETATM 106 H3S AR C 1 1.860 1.887 -0.358 1.00 0.00 H -HETATM 107 C12 AR C 1 1.037 2.094 -2.222 1.00 0.00 C -HETATM 108 H2R AR C 1 1.913 2.635 -2.596 1.00 0.00 H -HETATM 109 H2S AR C 1 1.110 0.979 -2.322 1.00 0.00 H -HETATM 110 C117 AR C 1 -0.709 -0.864 3.260 1.00 0.00 C -HETATM 111 H17R AR C 1 -0.082 -0.121 3.732 1.00 0.00 H -HETATM 112 H17S AR C 1 -0.092 -1.743 3.023 1.00 0.00 H -HETATM 113 C118 AR C 1 -1.209 -0.209 1.985 1.00 0.00 C -HETATM 114 H18R AR C 1 -2.125 0.332 2.185 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.502 0.482 1.675 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.484 -1.049 0.849 1.00 0.00 C -HETATM 117 H19R AR C 1 -0.834 -1.867 0.693 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.342 -1.633 1.122 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.859 -0.377 -0.485 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.449 -1.008 -1.059 1.00 0.00 H -HETATM 121 H20S AR C 1 -0.942 -0.079 -0.951 1.00 0.00 H -HETATM 122 H20T AR C 1 -2.580 0.420 -0.394 1.00 0.00 H +HETATM 73 C116 AR C 1 0.506 -2.940 4.932 1.00 0.00 C +HETATM 74 H16R AR C 1 0.005 -3.564 4.154 1.00 0.00 H +HETATM 75 H16S AR C 1 0.005 -3.055 5.877 1.00 0.00 H +HETATM 76 C115 AR C 1 1.935 -3.446 5.048 1.00 0.00 C +HETATM 77 H15R AR C 1 2.552 -3.078 5.849 1.00 0.00 H +HETATM 78 C114 AR C 1 2.580 -4.298 4.245 1.00 0.00 C +HETATM 79 H14R AR C 1 3.610 -4.559 4.537 1.00 0.00 H +HETATM 80 C113 AR C 1 2.026 -5.093 3.123 1.00 0.00 C +HETATM 81 H13R AR C 1 1.061 -4.725 3.020 1.00 0.00 H +HETATM 82 H13S AR C 1 2.060 -6.158 3.422 1.00 0.00 H +HETATM 83 C112 AR C 1 2.854 -5.043 1.917 1.00 0.00 C +HETATM 84 H12R AR C 1 3.947 -4.934 2.097 1.00 0.00 H +HETATM 85 C111 AR C 1 2.344 -5.042 0.714 1.00 0.00 C +HETATM 86 H11R AR C 1 2.981 -4.930 -0.155 1.00 0.00 H +HETATM 87 C110 AR C 1 0.963 -5.185 0.372 1.00 0.00 C +HETATM 88 H10R AR C 1 0.582 -6.126 0.769 1.00 0.00 H +HETATM 89 H10S AR C 1 0.771 -5.320 -0.678 1.00 0.00 H +HETATM 90 C19 AR C 1 0.174 -3.971 0.776 1.00 0.00 C +HETATM 91 H9R AR C 1 -0.050 -3.909 1.840 1.00 0.00 H +HETATM 92 C18 AR C 1 -0.211 -2.893 0.017 1.00 0.00 C +HETATM 93 H8R AR C 1 -0.743 -2.049 0.578 1.00 0.00 H +HETATM 94 C17 AR C 1 -0.224 -2.650 -1.413 1.00 0.00 C +HETATM 95 H7R AR C 1 0.715 -2.197 -1.675 1.00 0.00 H +HETATM 96 H7S AR C 1 -0.846 -1.732 -1.640 1.00 0.00 H +HETATM 97 C16 AR C 1 -0.593 -3.795 -2.327 1.00 0.00 C +HETATM 98 H6R AR C 1 0.256 -4.264 -2.930 1.00 0.00 H +HETATM 99 C15 AR C 1 -1.789 -4.299 -2.622 1.00 0.00 C +HETATM 100 H5R AR C 1 -1.961 -4.937 -3.460 1.00 0.00 H +HETATM 101 C14 AR C 1 -3.041 -3.734 -2.062 1.00 0.00 C +HETATM 102 H4R AR C 1 -3.546 -3.244 -2.837 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.794 -3.038 -1.288 1.00 0.00 H +HETATM 104 C13 AR C 1 -3.940 -4.933 -1.633 1.00 0.00 C +HETATM 105 H3R AR C 1 -3.892 -5.601 -2.457 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.572 -5.521 -0.781 1.00 0.00 H +HETATM 107 C12 AR C 1 -5.433 -4.663 -1.348 1.00 0.00 C +HETATM 108 H2R AR C 1 -5.880 -5.668 -1.076 1.00 0.00 H +HETATM 109 H2S AR C 1 -6.064 -4.416 -2.237 1.00 0.00 H +HETATM 110 C117 AR C 1 0.568 -1.449 4.581 1.00 0.00 C +HETATM 111 H17R AR C 1 0.872 -0.976 5.399 1.00 0.00 H +HETATM 112 H17S AR C 1 1.371 -1.261 3.921 1.00 0.00 H +HETATM 113 C118 AR C 1 -0.647 -0.779 3.979 1.00 0.00 C +HETATM 114 H18R AR C 1 -0.439 0.240 3.841 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.835 -1.347 3.139 1.00 0.00 H +HETATM 116 C119 AR C 1 -1.895 -0.919 4.813 1.00 0.00 C +HETATM 117 H19R AR C 1 -2.689 -0.500 4.152 1.00 0.00 H +HETATM 118 H19S AR C 1 -2.122 -1.952 5.097 1.00 0.00 H +HETATM 119 C120 AR C 1 -1.792 -0.179 6.146 1.00 0.00 C +HETATM 120 H20R AR C 1 -2.714 -0.156 6.692 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.468 0.878 6.011 1.00 0.00 H +HETATM 122 H20T AR C 1 -1.097 -0.580 6.901 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 1.732 -4.600 0.501 1.00 0.00 C -HETATM 125 H16R DHA D 1 2.089 -3.910 -0.188 1.00 0.00 H -HETATM 126 C115 DHA D 1 1.786 -6.043 -0.009 1.00 0.00 C -HETATM 127 H15R DHA D 1 2.157 -6.795 0.818 1.00 0.00 H -HETATM 128 H15S DHA D 1 2.404 -6.253 -0.863 1.00 0.00 H -HETATM 129 C114 DHA D 1 0.403 -6.441 -0.487 1.00 0.00 C -HETATM 130 H14R DHA D 1 -0.080 -7.247 0.041 1.00 0.00 H -HETATM 131 C113 DHA D 1 -0.321 -5.974 -1.558 1.00 0.00 C -HETATM 132 H13R DHA D 1 -1.274 -6.489 -1.803 1.00 0.00 H -HETATM 133 C112 DHA D 1 0.163 -4.925 -2.497 1.00 0.00 C -HETATM 134 H12R DHA D 1 -0.026 -5.207 -3.491 1.00 0.00 H -HETATM 135 H12S DHA D 1 1.253 -4.796 -2.387 1.00 0.00 H -HETATM 136 C111 DHA D 1 -0.680 -3.769 -2.161 1.00 0.00 C -HETATM 137 H11R DHA D 1 -0.994 -3.674 -1.149 1.00 0.00 H -HETATM 138 C110 DHA D 1 -0.949 -2.764 -3.001 1.00 0.00 C -HETATM 139 H10R DHA D 1 -1.510 -1.916 -2.627 1.00 0.00 H -HETATM 140 C19 DHA D 1 -0.459 -2.636 -4.467 1.00 0.00 C -HETATM 141 H9R DHA D 1 -1.329 -2.376 -5.041 1.00 0.00 H -HETATM 142 H9S DHA D 1 -0.216 -3.651 -4.797 1.00 0.00 H -HETATM 143 C18 DHA D 1 0.636 -1.676 -4.583 1.00 0.00 C -HETATM 144 H8R DHA D 1 0.452 -0.692 -4.215 1.00 0.00 H -HETATM 145 C17 DHA D 1 1.821 -1.857 -5.140 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.490 -1.029 -5.164 1.00 0.00 H -HETATM 147 C16 DHA D 1 2.272 -3.030 -5.956 1.00 0.00 C -HETATM 148 H6R DHA D 1 1.453 -3.692 -6.156 1.00 0.00 H -HETATM 149 H6S DHA D 1 2.604 -2.613 -6.888 1.00 0.00 H -HETATM 150 C15 DHA D 1 3.410 -3.688 -5.249 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.406 -3.177 -5.280 1.00 0.00 H -HETATM 152 C14 DHA D 1 3.223 -4.785 -4.537 1.00 0.00 C -HETATM 153 H4R DHA D 1 2.336 -5.351 -4.707 1.00 0.00 H -HETATM 154 C13 DHA D 1 4.103 -5.389 -3.535 1.00 0.00 C -HETATM 155 H3R DHA D 1 4.383 -6.390 -3.729 1.00 0.00 H -HETATM 156 H3S DHA D 1 3.493 -5.565 -2.653 1.00 0.00 H -HETATM 157 C12 DHA D 1 5.272 -4.528 -3.079 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.080 -4.605 -3.792 1.00 0.00 H -HETATM 159 H2S DHA D 1 5.776 -4.748 -2.093 1.00 0.00 H -HETATM 160 C117 DHA D 1 1.254 -4.225 1.701 1.00 0.00 C -HETATM 161 H17R DHA D 1 1.167 -3.170 1.948 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.911 -5.000 2.940 1.00 0.00 C -HETATM 163 H18R DHA D 1 1.865 -5.346 3.441 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.550 -4.312 3.725 1.00 0.00 H -HETATM 165 C119 DHA D 1 -0.139 -6.107 2.744 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.155 -7.103 2.917 1.00 0.00 H -HETATM 167 C120 DHA D 1 -1.398 -5.947 2.415 1.00 0.00 C -HETATM 168 H20R DHA D 1 -2.063 -6.813 2.274 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.970 -4.588 2.139 1.00 0.00 C -HETATM 170 H21R DHA D 1 -2.461 -4.358 3.086 1.00 0.00 H -HETATM 171 H21S DHA D 1 -1.188 -3.904 1.984 1.00 0.00 H -HETATM 172 C122 DHA D 1 -2.842 -4.579 0.912 1.00 0.00 C -HETATM 173 H22R DHA D 1 -2.908 -3.692 0.414 1.00 0.00 H -HETATM 174 H22S DHA D 1 -3.850 -4.877 1.204 1.00 0.00 H -HETATM 175 H22T DHA D 1 -2.457 -5.226 0.181 1.00 0.00 H +HETATM 124 C116 DHA D 1 3.065 3.606 -3.406 1.00 0.00 C +HETATM 125 H16R DHA D 1 4.141 3.729 -3.630 1.00 0.00 H +HETATM 126 C115 DHA D 1 2.719 2.130 -3.388 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.677 1.851 -3.554 1.00 0.00 H +HETATM 128 H15S DHA D 1 3.005 1.720 -2.421 1.00 0.00 H +HETATM 129 C114 DHA D 1 3.534 1.454 -4.396 1.00 0.00 C +HETATM 130 H14R DHA D 1 4.430 1.079 -4.046 1.00 0.00 H +HETATM 131 C113 DHA D 1 3.163 0.971 -5.567 1.00 0.00 C +HETATM 132 H13R DHA D 1 3.816 0.326 -6.083 1.00 0.00 H +HETATM 133 C112 DHA D 1 1.841 1.123 -6.187 1.00 0.00 C +HETATM 134 H12R DHA D 1 1.966 1.891 -6.942 1.00 0.00 H +HETATM 135 H12S DHA D 1 1.090 1.476 -5.455 1.00 0.00 H +HETATM 136 C111 DHA D 1 1.290 -0.073 -6.883 1.00 0.00 C +HETATM 137 H11R DHA D 1 1.378 -0.184 -7.938 1.00 0.00 H +HETATM 138 C110 DHA D 1 0.742 -1.124 -6.223 1.00 0.00 C +HETATM 139 H10R DHA D 1 0.374 -1.940 -6.830 1.00 0.00 H +HETATM 140 C19 DHA D 1 0.699 -1.406 -4.702 1.00 0.00 C +HETATM 141 H9R DHA D 1 -0.269 -1.665 -4.402 1.00 0.00 H +HETATM 142 H9S DHA D 1 0.998 -0.537 -4.159 1.00 0.00 H +HETATM 143 C18 DHA D 1 1.639 -2.544 -4.302 1.00 0.00 C +HETATM 144 H8R DHA D 1 1.234 -3.492 -4.591 1.00 0.00 H +HETATM 145 C17 DHA D 1 2.917 -2.453 -3.893 1.00 0.00 C +HETATM 146 H7R DHA D 1 3.256 -1.459 -3.694 1.00 0.00 H +HETATM 147 C16 DHA D 1 3.868 -3.569 -3.569 1.00 0.00 C +HETATM 148 H6R DHA D 1 3.418 -4.558 -3.395 1.00 0.00 H +HETATM 149 H6S DHA D 1 4.374 -3.398 -2.612 1.00 0.00 H +HETATM 150 C15 DHA D 1 4.889 -3.583 -4.685 1.00 0.00 C +HETATM 151 H5R DHA D 1 4.710 -4.212 -5.560 1.00 0.00 H +HETATM 152 C14 DHA D 1 6.071 -3.007 -4.575 1.00 0.00 C +HETATM 153 H4R DHA D 1 6.788 -3.190 -5.418 1.00 0.00 H +HETATM 154 C13 DHA D 1 6.599 -2.050 -3.614 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.865 -1.953 -2.775 1.00 0.00 H +HETATM 156 H3S DHA D 1 7.573 -2.473 -3.289 1.00 0.00 H +HETATM 157 C12 DHA D 1 6.806 -0.677 -4.306 1.00 0.00 C +HETATM 158 H2R DHA D 1 5.875 -0.230 -4.613 1.00 0.00 H +HETATM 159 H2S DHA D 1 7.322 -0.917 -5.180 1.00 0.00 H +HETATM 160 C117 DHA D 1 2.292 4.673 -3.091 1.00 0.00 C +HETATM 161 H17R DHA D 1 2.780 5.610 -3.045 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.885 4.650 -2.746 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.618 3.800 -2.092 1.00 0.00 H +HETATM 164 H18S DHA D 1 0.705 5.600 -2.118 1.00 0.00 H +HETATM 165 C119 DHA D 1 0.082 4.747 -4.030 1.00 0.00 C +HETATM 166 H19R DHA D 1 0.534 5.399 -4.791 1.00 0.00 H +HETATM 167 C120 DHA D 1 -1.034 4.094 -4.326 1.00 0.00 C +HETATM 168 H20R DHA D 1 -1.431 4.082 -5.329 1.00 0.00 H +HETATM 169 C121 DHA D 1 -1.762 3.115 -3.433 1.00 0.00 C +HETATM 170 H21R DHA D 1 -1.513 3.331 -2.413 1.00 0.00 H +HETATM 171 H21S DHA D 1 -2.827 3.145 -3.593 1.00 0.00 H +HETATM 172 C122 DHA D 1 -1.382 1.601 -3.669 1.00 0.00 C +HETATM 173 H22R DHA D 1 -1.959 0.902 -3.037 1.00 0.00 H +HETATM 174 H22S DHA D 1 -0.335 1.348 -3.417 1.00 0.00 H +HETATM 175 H22T DHA D 1 -1.552 1.304 -4.703 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 4.970 -3.114 -2.840 1.00 0.00 C -HETATM 178 O12 PS E 1 5.489 -2.181 -3.484 1.00 0.00 O -HETATM 179 O11 PS E 1 4.031 -3.104 -1.976 1.00 0.00 O -HETATM 180 C1 PS E 1 3.201 -1.926 -1.775 1.00 0.00 C -HETATM 181 HR PS E 1 2.264 -2.181 -1.280 1.00 0.00 H -HETATM 182 HS PS E 1 2.900 -1.452 -2.742 1.00 0.00 H -HETATM 183 C2 PS E 1 3.851 -0.796 -0.971 1.00 0.00 C -HETATM 184 HX PS E 1 2.985 -0.146 -0.692 1.00 0.00 H -HETATM 185 C3 PS E 1 4.535 -1.369 0.290 1.00 0.00 C -HETATM 186 HA PS E 1 5.530 -1.783 0.134 1.00 0.00 H -HETATM 187 HB PS E 1 3.984 -2.254 0.610 1.00 0.00 H -HETATM 188 O31 PS E 1 4.537 -0.432 1.370 1.00 0.00 O -HETATM 189 P31 PS E 1 3.112 -0.012 2.112 1.00 0.00 P -HETATM 190 O32 PS E 1 3.529 -0.319 3.619 1.00 0.00 O -HETATM 191 C31 PS E 1 3.984 0.681 4.482 1.00 0.00 C -HETATM 192 H1A PS E 1 4.732 1.361 4.004 1.00 0.00 H -HETATM 193 H1B PS E 1 4.528 0.161 5.197 1.00 0.00 H -HETATM 194 C32 PS E 1 2.722 1.358 5.126 1.00 0.00 C -HETATM 195 H2A PS E 1 2.020 0.641 5.540 1.00 0.00 H -HETATM 196 N31 PS E 1 1.979 2.303 4.152 1.00 0.00 N -HETATM 197 HN1A PS E 1 2.066 1.905 3.175 1.00 0.00 H -HETATM 198 HN1B PS E 1 0.948 2.531 4.323 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.551 3.157 4.180 1.00 0.00 H -HETATM 200 C33 PS E 1 3.139 2.158 6.314 1.00 0.00 C -HETATM 201 O33 PS E 1 1.993 -0.919 1.775 1.00 0.00 O -HETATM 202 O34 PS E 1 2.981 1.498 1.931 1.00 0.00 O -HETATM 203 O21 PS E 1 4.835 -0.122 -1.822 1.00 0.00 O -HETATM 204 C21 PS E 1 4.483 0.720 -2.850 1.00 0.00 C -HETATM 205 O22 PS E 1 3.417 0.739 -3.287 1.00 0.00 O -HETATM 206 O35 PS E 1 3.344 3.358 6.086 1.00 0.00 O -HETATM 207 O36 PS E 1 2.784 1.754 7.416 1.00 0.00 O +HETATM 177 C11 PS E 1 7.565 0.338 -3.415 1.00 0.00 C +HETATM 178 O12 PS E 1 8.761 0.148 -3.110 1.00 0.00 O +HETATM 179 O11 PS E 1 6.823 1.412 -3.142 1.00 0.00 O +HETATM 180 C1 PS E 1 7.184 2.264 -1.994 1.00 0.00 C +HETATM 181 HR PS E 1 6.637 3.225 -2.155 1.00 0.00 H +HETATM 182 HS PS E 1 8.306 2.386 -2.055 1.00 0.00 H +HETATM 183 C2 PS E 1 6.716 1.699 -0.683 1.00 0.00 C +HETATM 184 HX PS E 1 7.363 1.957 0.122 1.00 0.00 H +HETATM 185 C3 PS E 1 6.568 0.169 -0.676 1.00 0.00 C +HETATM 186 HA PS E 1 7.593 -0.242 -0.801 1.00 0.00 H +HETATM 187 HB PS E 1 5.980 -0.165 -1.494 1.00 0.00 H +HETATM 188 O31 PS E 1 6.015 -0.518 0.498 1.00 0.00 O +HETATM 189 P31 PS E 1 5.848 -2.116 0.505 1.00 0.00 P +HETATM 190 O32 PS E 1 4.650 -2.267 -0.529 1.00 0.00 O +HETATM 191 C31 PS E 1 3.608 -1.344 -0.769 1.00 0.00 C +HETATM 192 H1A PS E 1 2.947 -1.902 -1.388 1.00 0.00 H +HETATM 193 H1B PS E 1 3.958 -0.536 -1.281 1.00 0.00 H +HETATM 194 C32 PS E 1 2.941 -0.876 0.558 1.00 0.00 C +HETATM 195 H2A PS E 1 3.525 -0.158 1.096 1.00 0.00 H +HETATM 196 N31 PS E 1 2.681 -2.022 1.501 1.00 0.00 N +HETATM 197 HN1A PS E 1 3.597 -2.579 1.626 1.00 0.00 H +HETATM 198 HN1B PS E 1 2.330 -1.561 2.365 1.00 0.00 H +HETATM 199 HN1C PS E 1 1.978 -2.691 1.107 1.00 0.00 H +HETATM 200 C33 PS E 1 1.655 -0.140 0.350 1.00 0.00 C +HETATM 201 O33 PS E 1 5.410 -2.567 1.812 1.00 0.00 O +HETATM 202 O34 PS E 1 7.053 -2.740 -0.149 1.00 0.00 O +HETATM 203 O21 PS E 1 5.415 2.169 -0.399 1.00 0.00 O +HETATM 204 C21 PS E 1 5.261 3.515 -0.194 1.00 0.00 C +HETATM 205 O22 PS E 1 6.213 4.237 -0.160 1.00 0.00 O +HETATM 206 O35 PS E 1 0.851 -0.267 1.283 1.00 0.00 O +HETATM 207 O36 PS E 1 1.424 0.342 -0.719 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 7.925 0.510 1.005 1.00 0.00 H -HETATM 210 C112 LAL F 1 8.168 0.176 1.997 1.00 0.00 C -HETATM 211 H12R LAL F 1 9.283 0.231 2.241 1.00 0.00 H -HETATM 212 H12S LAL F 1 7.928 -0.890 1.972 1.00 0.00 H -HETATM 213 C111 LAL F 1 7.423 0.850 3.088 1.00 0.00 C -HETATM 214 H11R LAL F 1 7.881 0.537 4.079 1.00 0.00 H -HETATM 215 H11S LAL F 1 6.393 0.387 2.930 1.00 0.00 H -HETATM 216 C110 LAL F 1 7.352 2.331 3.091 1.00 0.00 C -HETATM 217 H10R LAL F 1 8.373 2.781 2.918 1.00 0.00 H -HETATM 218 H10S LAL F 1 7.045 2.772 4.123 1.00 0.00 H -HETATM 219 C19 LAL F 1 6.367 2.844 2.007 1.00 0.00 C -HETATM 220 H9R LAL F 1 5.976 2.071 1.332 1.00 0.00 H -HETATM 221 H9S LAL F 1 7.046 3.358 1.298 1.00 0.00 H -HETATM 222 C18 LAL F 1 5.324 3.833 2.460 1.00 0.00 C -HETATM 223 H8R LAL F 1 5.734 4.531 3.130 1.00 0.00 H -HETATM 224 H8S LAL F 1 4.523 3.277 3.017 1.00 0.00 H -HETATM 225 C17 LAL F 1 4.504 4.503 1.323 1.00 0.00 C -HETATM 226 H7R LAL F 1 3.802 5.234 1.712 1.00 0.00 H -HETATM 227 H7S LAL F 1 3.888 3.697 0.989 1.00 0.00 H -HETATM 228 C16 LAL F 1 5.303 5.278 0.290 1.00 0.00 C -HETATM 229 H6R LAL F 1 6.346 5.268 0.413 1.00 0.00 H -HETATM 230 H6S LAL F 1 5.000 6.319 0.542 1.00 0.00 H -HETATM 231 C15 LAL F 1 4.972 4.804 -1.105 1.00 0.00 C -HETATM 232 H5R LAL F 1 5.443 5.506 -1.729 1.00 0.00 H -HETATM 233 H5S LAL F 1 3.867 4.760 -1.189 1.00 0.00 H -HETATM 234 C14 LAL F 1 5.266 3.322 -1.500 1.00 0.00 C -HETATM 235 H4R LAL F 1 4.637 2.723 -0.909 1.00 0.00 H -HETATM 236 H4S LAL F 1 6.302 3.112 -1.215 1.00 0.00 H -HETATM 237 C13 LAL F 1 5.243 3.093 -3.063 1.00 0.00 C -HETATM 238 H3R LAL F 1 4.218 3.331 -3.532 1.00 0.00 H -HETATM 239 H3S LAL F 1 5.981 3.708 -3.625 1.00 0.00 H -HETATM 240 C12 LAL F 1 5.582 1.579 -3.378 1.00 0.00 C -HETATM 241 H2R LAL F 1 5.573 1.502 -4.378 1.00 0.00 H -HETATM 242 H2S LAL F 1 6.581 1.366 -2.938 1.00 0.00 H +HETATM 209 H12T LAL F 1 5.336 -2.257 6.015 1.00 0.00 H +HETATM 210 C112 LAL F 1 5.144 -1.840 4.991 1.00 0.00 C +HETATM 211 H12R LAL F 1 4.481 -2.521 4.503 1.00 0.00 H +HETATM 212 H12S LAL F 1 6.072 -1.876 4.380 1.00 0.00 H +HETATM 213 C111 LAL F 1 4.288 -0.506 5.049 1.00 0.00 C +HETATM 214 H11R LAL F 1 4.385 -0.071 6.079 1.00 0.00 H +HETATM 215 H11S LAL F 1 3.243 -0.813 5.065 1.00 0.00 H +HETATM 216 C110 LAL F 1 4.650 0.397 3.891 1.00 0.00 C +HETATM 217 H10R LAL F 1 4.304 -0.153 3.035 1.00 0.00 H +HETATM 218 H10S LAL F 1 5.699 0.542 3.812 1.00 0.00 H +HETATM 219 C19 LAL F 1 3.918 1.734 4.012 1.00 0.00 C +HETATM 220 H9R LAL F 1 4.314 2.359 3.206 1.00 0.00 H +HETATM 221 H9S LAL F 1 4.410 2.207 4.892 1.00 0.00 H +HETATM 222 C18 LAL F 1 2.352 1.741 4.029 1.00 0.00 C +HETATM 223 H8R LAL F 1 2.030 1.003 4.729 1.00 0.00 H +HETATM 224 H8S LAL F 1 2.033 1.294 3.081 1.00 0.00 H +HETATM 225 C17 LAL F 1 1.599 3.085 4.309 1.00 0.00 C +HETATM 226 H7R LAL F 1 1.997 3.424 5.267 1.00 0.00 H +HETATM 227 H7S LAL F 1 0.539 2.968 4.358 1.00 0.00 H +HETATM 228 C16 LAL F 1 1.921 4.226 3.330 1.00 0.00 C +HETATM 229 H6R LAL F 1 3.039 4.252 3.179 1.00 0.00 H +HETATM 230 H6S LAL F 1 1.705 5.146 3.863 1.00 0.00 H +HETATM 231 C15 LAL F 1 1.203 4.251 1.877 1.00 0.00 C +HETATM 232 H5R LAL F 1 1.462 5.221 1.471 1.00 0.00 H +HETATM 233 H5S LAL F 1 0.091 4.158 1.933 1.00 0.00 H +HETATM 234 C14 LAL F 1 1.644 3.134 0.909 1.00 0.00 C +HETATM 235 H4R LAL F 1 0.964 3.275 0.016 1.00 0.00 H +HETATM 236 H4S LAL F 1 1.242 2.115 1.250 1.00 0.00 H +HETATM 237 C13 LAL F 1 3.104 2.844 0.584 1.00 0.00 C +HETATM 238 H3R LAL F 1 3.645 2.382 1.385 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.967 2.048 -0.175 1.00 0.00 H +HETATM 240 C12 LAL F 1 3.891 3.998 0.022 1.00 0.00 C +HETATM 241 H2R LAL F 1 4.043 4.882 0.677 1.00 0.00 H +HETATM 242 H2S LAL F 1 3.504 4.411 -0.905 1.00 0.00 H TER 243 LAL F 1 ENDMDL CONECT 1 2 3 4 52 diff --git a/amber/test/cases/lipid.04/test.json b/amber/test/cases/lipid.04/test.json index 97a49399..0784201e 100644 --- a/amber/test/cases/lipid.04/test.json +++ b/amber/test/cases/lipid.04/test.json @@ -1,18 +1,22 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.lipid17" + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17.xml" + ] ], [ - "lipid17.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] ], - [ - [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.04/test.pdb b/amber/test/cases/lipid.04/test.pdb index 1d06bae9..75121de5 100644 --- a/amber/test/cases/lipid.04/test.pdb +++ b/amber/test/cases/lipid.04/test.pdb @@ -1,1292 +1,1292 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H14T MY A 1 0.552 0.309 6.321 1.00 0.00 H -HETATM 2 C114 MY A 1 1.250 0.860 5.836 1.00 0.00 C -HETATM 3 H14R MY A 1 1.325 1.784 6.065 1.00 0.00 H -HETATM 4 H14S MY A 1 0.727 0.737 4.922 1.00 0.00 H -HETATM 5 C113 MY A 1 2.734 0.109 5.522 1.00 0.00 C -HETATM 6 H13R MY A 1 3.475 0.678 6.158 1.00 0.00 H -HETATM 7 H13S MY A 1 3.284 0.441 4.572 1.00 0.00 H -HETATM 8 C112 MY A 1 2.709 -1.286 5.815 1.00 0.00 C -HETATM 9 H12R MY A 1 2.536 -1.294 6.753 1.00 0.00 H -HETATM 10 H12S MY A 1 3.842 -1.790 5.695 1.00 0.00 H -HETATM 11 C111 MY A 1 1.747 -2.235 5.144 1.00 0.00 C -HETATM 12 H11R MY A 1 1.370 -1.635 4.312 1.00 0.00 H -HETATM 13 H11S MY A 1 1.074 -2.530 5.995 1.00 0.00 H -HETATM 14 C110 MY A 1 2.049 -3.641 4.694 1.00 0.00 C -HETATM 15 H10R MY A 1 2.512 -4.427 5.432 1.00 0.00 H -HETATM 16 H10S MY A 1 2.558 -3.214 3.876 1.00 0.00 H -HETATM 17 C19 MY A 1 0.666 -4.544 4.399 1.00 0.00 C -HETATM 18 H9R MY A 1 0.208 -3.817 3.820 1.00 0.00 H -HETATM 19 H9S MY A 1 -0.039 -4.748 5.195 1.00 0.00 H -HETATM 20 C18 MY A 1 0.872 -5.825 3.625 1.00 0.00 C -HETATM 21 H8R MY A 1 0.966 -6.736 4.446 1.00 0.00 H -HETATM 22 H8S MY A 1 1.784 -5.528 3.005 1.00 0.00 H -HETATM 23 C17 MY A 1 -0.091 -6.140 2.653 1.00 0.00 C -HETATM 24 H7R MY A 1 0.396 -6.398 1.755 1.00 0.00 H -HETATM 25 H7S MY A 1 -0.211 -5.319 1.891 1.00 0.00 H -HETATM 26 C16 MY A 1 -1.335 -7.059 2.707 1.00 0.00 C -HETATM 27 H6R MY A 1 -0.896 -7.263 3.782 1.00 0.00 H -HETATM 28 H6S MY A 1 -1.280 -8.079 2.224 1.00 0.00 H -HETATM 29 C15 MY A 1 -2.662 -6.351 2.466 1.00 0.00 C -HETATM 30 H5R MY A 1 -2.877 -6.041 1.317 1.00 0.00 H -HETATM 31 H5S MY A 1 -3.306 -6.878 1.840 1.00 0.00 H -HETATM 32 C14 MY A 1 -3.346 -5.992 3.883 1.00 0.00 C -HETATM 33 H4R MY A 1 -3.631 -6.980 4.207 1.00 0.00 H -HETATM 34 H4S MY A 1 -2.502 -6.113 4.361 1.00 0.00 H -HETATM 35 C13 MY A 1 -3.879 -4.542 4.345 1.00 0.00 C -HETATM 36 H3R MY A 1 -4.726 -3.843 4.358 1.00 0.00 H -HETATM 37 H3S MY A 1 -3.279 -4.080 3.423 1.00 0.00 H -HETATM 38 C12 MY A 1 -3.090 -3.461 5.155 1.00 0.00 C -HETATM 39 H2R MY A 1 -1.794 -3.280 4.629 1.00 0.00 H -HETATM 40 H2S MY A 1 -2.904 -3.657 6.081 1.00 0.00 H +HETATM 1 H14T MY A 1 -5.710 3.558 -4.580 1.00 0.00 H +HETATM 2 C114 MY A 1 -5.369 2.714 -4.023 1.00 0.00 C +HETATM 3 H14R MY A 1 -5.484 1.849 -4.670 1.00 0.00 H +HETATM 4 H14S MY A 1 -5.992 2.539 -3.097 1.00 0.00 H +HETATM 5 C113 MY A 1 -3.911 2.903 -3.634 1.00 0.00 C +HETATM 6 H13R MY A 1 -3.770 3.870 -3.154 1.00 0.00 H +HETATM 7 H13S MY A 1 -3.308 2.843 -4.594 1.00 0.00 H +HETATM 8 C112 MY A 1 -3.339 1.768 -2.745 1.00 0.00 C +HETATM 9 H12R MY A 1 -2.313 2.041 -2.419 1.00 0.00 H +HETATM 10 H12S MY A 1 -3.930 1.678 -1.828 1.00 0.00 H +HETATM 11 C111 MY A 1 -3.153 0.404 -3.388 1.00 0.00 C +HETATM 12 H11R MY A 1 -2.494 0.418 -4.250 1.00 0.00 H +HETATM 13 H11S MY A 1 -4.166 0.160 -3.786 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.831 -0.673 -2.383 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.907 -0.434 -2.006 1.00 0.00 H +HETATM 16 H10S MY A 1 -3.481 -0.549 -1.566 1.00 0.00 H +HETATM 17 C19 MY A 1 -2.882 -2.070 -3.039 1.00 0.00 C +HETATM 18 H9R MY A 1 -2.700 -2.786 -2.195 1.00 0.00 H +HETATM 19 H9S MY A 1 -2.123 -2.287 -3.764 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.295 -2.479 -3.540 1.00 0.00 C +HETATM 21 H8R MY A 1 -4.291 -2.324 -4.652 1.00 0.00 H +HETATM 22 H8S MY A 1 -5.066 -1.720 -3.134 1.00 0.00 H +HETATM 23 C17 MY A 1 -4.833 -3.942 -3.248 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.890 -3.908 -3.498 1.00 0.00 H +HETATM 25 H7S MY A 1 -4.368 -4.730 -3.851 1.00 0.00 H +HETATM 26 C16 MY A 1 -4.863 -4.355 -1.722 1.00 0.00 C +HETATM 27 H6R MY A 1 -3.855 -4.669 -1.400 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.593 -5.218 -1.645 1.00 0.00 H +HETATM 29 C15 MY A 1 -5.237 -3.217 -0.732 1.00 0.00 C +HETATM 30 H5R MY A 1 -4.468 -2.457 -0.806 1.00 0.00 H +HETATM 31 H5S MY A 1 -5.307 -3.606 0.313 1.00 0.00 H +HETATM 32 C14 MY A 1 -6.570 -2.462 -1.042 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.345 -3.017 -0.549 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.793 -2.454 -2.094 1.00 0.00 H +HETATM 35 C13 MY A 1 -6.455 -1.114 -0.324 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.574 -0.580 -0.741 1.00 0.00 H +HETATM 37 H3S MY A 1 -6.256 -1.243 0.744 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.623 -0.249 -0.434 1.00 0.00 C +HETATM 39 H2R MY A 1 -8.014 -0.248 -1.438 1.00 0.00 H +HETATM 40 H2S MY A 1 -8.438 -0.692 0.156 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -3.761 -2.062 5.183 1.00 0.00 C -HETATM 43 O12 PGR B 1 -4.946 -1.739 5.372 1.00 0.00 O -HETATM 44 O11 PGR B 1 -2.977 -1.098 4.677 1.00 0.00 O -HETATM 45 C1 PGR B 1 -3.411 0.245 4.521 1.00 0.00 C -HETATM 46 HR PGR B 1 -4.439 0.613 4.045 1.00 0.00 H -HETATM 47 HS PGR B 1 -3.573 0.258 5.501 1.00 0.00 H -HETATM 48 C2 PGR B 1 -2.170 1.023 4.205 1.00 0.00 C -HETATM 49 HX PGR B 1 -1.777 1.442 5.099 1.00 0.00 H -HETATM 50 C3 PGR B 1 -1.226 0.478 3.020 1.00 0.00 C -HETATM 51 HA PGR B 1 -0.721 -0.611 3.176 1.00 0.00 H -HETATM 52 HB PGR B 1 -0.575 1.196 2.590 1.00 0.00 H -HETATM 53 O31 PGR B 1 -1.915 0.043 1.728 1.00 0.00 O -HETATM 54 P31 PGR B 1 -2.151 -1.485 1.107 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.408 -1.706 1.709 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.747 -1.479 1.045 1.00 0.00 C -HETATM 57 H1A PGR B 1 -4.853 -0.572 0.601 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.508 -2.166 1.411 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.874 -1.982 -0.389 1.00 0.00 C -HETATM 60 H2A PGR B 1 -3.869 -2.517 -0.753 1.00 0.00 H -HETATM 61 O35 PGR B 1 -5.013 -0.936 -1.266 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -4.127 -1.036 -1.417 1.00 0.00 H -HETATM 63 C33 PGR B 1 -6.194 -2.854 -0.279 1.00 0.00 C -HETATM 64 H3A PGR B 1 -5.767 -3.925 -0.127 1.00 0.00 H -HETATM 65 H3B PGR B 1 -7.193 -2.936 0.296 1.00 0.00 H -HETATM 66 O33 PGR B 1 -1.097 -2.378 1.391 1.00 0.00 O -HETATM 67 O34 PGR B 1 -2.199 -1.342 -0.342 1.00 0.00 O -HETATM 68 O21 PGR B 1 -2.771 2.022 3.282 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.295 3.172 3.972 1.00 0.00 C -HETATM 70 O22 PGR B 1 -3.332 3.337 5.171 1.00 0.00 O -HETATM 71 O36 PGR B 1 -6.695 -2.904 -1.657 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -5.953 -2.470 -2.206 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.578 1.204 0.094 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.574 1.813 0.424 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.340 1.739 0.016 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.978 2.846 0.854 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.066 2.590 1.935 1.00 0.00 H +HETATM 47 HS PGR B 1 -6.624 3.677 0.536 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.504 3.166 0.543 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.434 3.288 -0.527 1.00 0.00 H +HETATM 50 C3 PGR B 1 -3.567 2.024 0.834 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.527 2.338 0.564 1.00 0.00 H +HETATM 52 HB PGR B 1 -3.820 1.184 0.176 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.713 1.525 2.160 1.00 0.00 O +HETATM 54 P31 PGR B 1 -4.388 0.067 2.499 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.715 -0.380 3.894 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.150 0.225 5.042 1.00 0.00 C +HETATM 57 H1A PGR B 1 -5.166 0.454 4.938 1.00 0.00 H +HETATM 58 H1B PGR B 1 -3.709 1.173 5.140 1.00 0.00 H +HETATM 59 C32 PGR B 1 -3.965 -0.704 6.276 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.703 -0.446 6.951 1.00 0.00 H +HETATM 61 O35 PGR B 1 -2.700 -0.493 6.880 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.085 -1.127 6.433 1.00 0.00 H +HETATM 63 C33 PGR B 1 -4.064 -2.207 5.881 1.00 0.00 C +HETATM 64 H3A PGR B 1 -4.185 -2.792 6.757 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.950 -2.364 5.242 1.00 0.00 H +HETATM 66 O33 PGR B 1 -3.771 -0.857 1.526 1.00 0.00 O +HETATM 67 O34 PGR B 1 -5.847 0.166 2.760 1.00 0.00 O +HETATM 68 O21 PGR B 1 -4.044 4.340 1.237 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.927 4.864 0.729 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.700 4.821 -0.485 1.00 0.00 O +HETATM 71 O36 PGR B 1 -2.927 -2.664 5.163 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -2.892 -2.141 4.317 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -0.585 8.405 -3.760 1.00 0.00 C -HETATM 75 H16R PA C 1 -1.614 8.380 -4.325 1.00 0.00 H -HETATM 76 H16S PA C 1 -1.075 8.699 -2.714 1.00 0.00 H -HETATM 77 H16T PA C 1 -0.028 9.134 -4.221 1.00 0.00 H -HETATM 78 C115 PA C 1 -0.657 6.762 -3.930 1.00 0.00 C -HETATM 79 H15R PA C 1 -1.071 6.602 -4.875 1.00 0.00 H -HETATM 80 H15S PA C 1 0.210 6.341 -3.315 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.559 5.569 -3.169 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.769 5.867 -2.284 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.350 4.347 -2.836 1.00 0.00 H -HETATM 84 C113 PA C 1 -2.808 5.471 -4.288 1.00 0.00 C -HETATM 85 H13R PA C 1 -3.579 5.383 -3.697 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.854 6.364 -4.717 1.00 0.00 H -HETATM 87 C112 PA C 1 -2.767 4.149 -5.127 1.00 0.00 C -HETATM 88 H12R PA C 1 -2.200 4.855 -5.959 1.00 0.00 H -HETATM 89 H12S PA C 1 -1.963 3.742 -4.276 1.00 0.00 H -HETATM 90 C111 PA C 1 -3.702 3.365 -6.016 1.00 0.00 C -HETATM 91 H11R PA C 1 -2.855 3.034 -6.599 1.00 0.00 H -HETATM 92 H11S PA C 1 -4.569 3.769 -6.634 1.00 0.00 H -HETATM 93 C110 PA C 1 -4.324 2.499 -5.042 1.00 0.00 C -HETATM 94 H10R PA C 1 -3.791 2.251 -4.077 1.00 0.00 H -HETATM 95 H10S PA C 1 -4.459 1.595 -5.467 1.00 0.00 H -HETATM 96 C19 PA C 1 -5.741 3.232 -4.335 1.00 0.00 C -HETATM 97 H9R PA C 1 -5.605 4.253 -3.986 1.00 0.00 H -HETATM 98 H9S PA C 1 -6.523 3.738 -4.757 1.00 0.00 H -HETATM 99 C18 PA C 1 -6.059 2.105 -3.304 1.00 0.00 C -HETATM 100 H8R PA C 1 -5.414 0.977 -3.309 1.00 0.00 H -HETATM 101 H8S PA C 1 -7.015 1.934 -3.549 1.00 0.00 H -HETATM 102 C17 PA C 1 -5.694 2.310 -1.712 1.00 0.00 C -HETATM 103 H7R PA C 1 -6.209 1.505 -1.030 1.00 0.00 H -HETATM 104 H7S PA C 1 -5.972 3.086 -1.080 1.00 0.00 H -HETATM 105 C16 PA C 1 -3.980 2.587 -1.264 1.00 0.00 C -HETATM 106 H6R PA C 1 -3.876 1.602 -1.517 1.00 0.00 H -HETATM 107 H6S PA C 1 -3.235 3.058 -1.843 1.00 0.00 H -HETATM 108 C15 PA C 1 -3.927 2.710 0.040 1.00 0.00 C -HETATM 109 H5R PA C 1 -3.386 1.973 0.254 1.00 0.00 H -HETATM 110 H5S PA C 1 -4.742 3.095 0.877 1.00 0.00 H -HETATM 111 C14 PA C 1 -3.274 4.212 0.360 1.00 0.00 C -HETATM 112 H4R PA C 1 -4.062 4.955 0.551 1.00 0.00 H -HETATM 113 H4S PA C 1 -2.417 4.678 -0.345 1.00 0.00 H -HETATM 114 C13 PA C 1 -2.814 4.560 1.819 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.646 5.741 1.662 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.651 4.352 2.105 1.00 0.00 H -HETATM 117 C12 PA C 1 -3.737 4.320 3.080 1.00 0.00 C -HETATM 118 H2R PA C 1 -4.546 4.347 3.293 1.00 0.00 H -HETATM 119 H2S PA C 1 -3.594 5.332 3.854 1.00 0.00 H +HETATM 74 C116 PA C 1 -2.729 -5.838 3.581 1.00 0.00 C +HETATM 75 H16R PA C 1 -3.712 -6.204 3.963 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.254 -5.285 4.298 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.083 -6.669 3.265 1.00 0.00 H +HETATM 78 C115 PA C 1 -2.862 -4.816 2.491 1.00 0.00 C +HETATM 79 H15R PA C 1 -3.473 -4.071 2.930 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.484 -5.344 1.760 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.584 -4.102 2.120 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.318 -3.503 2.955 1.00 0.00 H +HETATM 83 H14S PA C 1 -0.811 -4.845 2.001 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.758 -3.277 0.861 1.00 0.00 C +HETATM 85 H13R PA C 1 -1.596 -4.041 0.169 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.771 -2.916 0.852 1.00 0.00 H +HETATM 87 C112 PA C 1 -0.633 -2.270 0.432 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.509 -2.259 -0.681 1.00 0.00 H +HETATM 89 H12S PA C 1 0.216 -2.850 0.777 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.658 -0.887 1.151 1.00 0.00 C +HETATM 91 H11R PA C 1 -1.572 -0.331 0.868 1.00 0.00 H +HETATM 92 H11S PA C 1 0.128 -0.264 0.673 1.00 0.00 H +HETATM 93 C110 PA C 1 -0.548 -0.811 2.656 1.00 0.00 C +HETATM 94 H10R PA C 1 -1.483 -1.171 3.126 1.00 0.00 H +HETATM 95 H10S PA C 1 0.266 -1.400 2.962 1.00 0.00 H +HETATM 96 C19 PA C 1 -0.393 0.613 3.128 1.00 0.00 C +HETATM 97 H9R PA C 1 -1.030 1.276 2.537 1.00 0.00 H +HETATM 98 H9S PA C 1 0.591 0.893 2.821 1.00 0.00 H +HETATM 99 C18 PA C 1 -0.667 0.756 4.629 1.00 0.00 C +HETATM 100 H8R PA C 1 -1.410 0.089 4.987 1.00 0.00 H +HETATM 101 H8S PA C 1 0.236 0.434 5.133 1.00 0.00 H +HETATM 102 C17 PA C 1 -1.073 2.160 5.002 1.00 0.00 C +HETATM 103 H7R PA C 1 -1.377 2.069 6.022 1.00 0.00 H +HETATM 104 H7S PA C 1 -1.958 2.456 4.470 1.00 0.00 H +HETATM 105 C16 PA C 1 0.030 3.189 4.878 1.00 0.00 C +HETATM 106 H6R PA C 1 0.783 2.912 5.680 1.00 0.00 H +HETATM 107 H6S PA C 1 0.527 3.068 3.919 1.00 0.00 H +HETATM 108 C15 PA C 1 -0.366 4.596 5.011 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.249 4.687 5.616 1.00 0.00 H +HETATM 110 H5S PA C 1 0.428 5.016 5.588 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.592 5.437 3.711 1.00 0.00 C +HETATM 112 H4R PA C 1 0.329 5.590 3.182 1.00 0.00 H +HETATM 113 H4S PA C 1 -1.028 6.378 4.081 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.656 4.829 2.860 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.504 4.586 3.517 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.319 3.796 2.525 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.148 5.677 1.691 1.00 0.00 C +HETATM 118 H2R PA C 1 -2.860 6.443 2.088 1.00 0.00 H +HETATM 119 H2S PA C 1 -1.332 6.161 1.179 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 7.121 -1.580 -0.802 1.00 0.00 C -HETATM 122 H18R ST D 1 7.819 -1.537 -1.691 1.00 0.00 H -HETATM 123 H18S ST D 1 7.598 -1.566 0.253 1.00 0.00 H -HETATM 124 H18T ST D 1 6.054 -1.205 -0.759 1.00 0.00 H -HETATM 125 C117 ST D 1 6.724 -3.051 -0.750 1.00 0.00 C -HETATM 126 H17R ST D 1 7.491 -3.803 -1.185 1.00 0.00 H -HETATM 127 H17S ST D 1 6.088 -3.136 -1.661 1.00 0.00 H -HETATM 128 C116 ST D 1 6.216 -3.475 0.562 1.00 0.00 C -HETATM 129 H16R ST D 1 5.476 -2.767 0.667 1.00 0.00 H -HETATM 130 H16S ST D 1 7.277 -3.553 0.436 1.00 0.00 H -HETATM 131 C115 ST D 1 5.092 -4.713 0.529 1.00 0.00 C -HETATM 132 H15R ST D 1 4.085 -4.336 0.138 1.00 0.00 H -HETATM 133 H15S ST D 1 5.035 -5.211 1.452 1.00 0.00 H -HETATM 134 C114 ST D 1 5.242 -6.029 -0.576 1.00 0.00 C -HETATM 135 H14R ST D 1 5.933 -6.998 -0.449 1.00 0.00 H -HETATM 136 H14S ST D 1 6.105 -5.857 -1.171 1.00 0.00 H -HETATM 137 C113 ST D 1 4.205 -6.444 -1.475 1.00 0.00 C -HETATM 138 H13R ST D 1 3.629 -7.092 -2.206 1.00 0.00 H -HETATM 139 H13S ST D 1 4.490 -7.605 -1.500 1.00 0.00 H -HETATM 140 C112 ST D 1 2.837 -6.650 -1.117 1.00 0.00 C -HETATM 141 H12R ST D 1 2.538 -5.848 -0.526 1.00 0.00 H -HETATM 142 H12S ST D 1 2.703 -7.422 -0.240 1.00 0.00 H -HETATM 143 C111 ST D 1 1.782 -7.032 -2.258 1.00 0.00 C -HETATM 144 H11R ST D 1 1.483 -8.086 -2.396 1.00 0.00 H -HETATM 145 H11S ST D 1 2.172 -6.767 -3.224 1.00 0.00 H -HETATM 146 C110 ST D 1 0.723 -6.080 -2.114 1.00 0.00 C -HETATM 147 H10R ST D 1 1.352 -5.144 -2.298 1.00 0.00 H -HETATM 148 H10S ST D 1 0.340 -5.808 -0.935 1.00 0.00 H -HETATM 149 C19 ST D 1 -0.347 -5.917 -3.222 1.00 0.00 C -HETATM 150 H9R ST D 1 -0.854 -6.611 -2.563 1.00 0.00 H -HETATM 151 H9S ST D 1 -0.051 -6.279 -4.151 1.00 0.00 H -HETATM 152 C18 ST D 1 -0.896 -4.483 -3.286 1.00 0.00 C -HETATM 153 H8R ST D 1 -0.315 -3.805 -2.514 1.00 0.00 H -HETATM 154 H8S ST D 1 -1.729 -4.252 -2.297 1.00 0.00 H -HETATM 155 C17 ST D 1 -1.505 -4.141 -4.642 1.00 0.00 C -HETATM 156 H7R ST D 1 -2.492 -4.994 -5.015 1.00 0.00 H -HETATM 157 H7S ST D 1 -0.439 -4.282 -5.315 1.00 0.00 H -HETATM 158 C16 ST D 1 -2.302 -2.916 -4.607 1.00 0.00 C -HETATM 159 H6R ST D 1 -3.263 -3.414 -4.720 1.00 0.00 H -HETATM 160 H6S ST D 1 -2.621 -2.787 -3.689 1.00 0.00 H -HETATM 161 C15 ST D 1 -2.064 -1.402 -4.762 1.00 0.00 C -HETATM 162 H5R ST D 1 -2.993 -0.709 -4.659 1.00 0.00 H -HETATM 163 H5S ST D 1 -1.495 -1.053 -5.602 1.00 0.00 H -HETATM 164 C14 ST D 1 -1.283 -0.809 -3.243 1.00 0.00 C -HETATM 165 H4R ST D 1 -2.194 -0.285 -2.755 1.00 0.00 H -HETATM 166 H4S ST D 1 -1.157 -1.399 -2.296 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.520 0.326 -3.549 1.00 0.00 C -HETATM 168 H3R ST D 1 -1.308 0.942 -3.999 1.00 0.00 H -HETATM 169 H3S ST D 1 0.185 0.226 -4.525 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.062 0.920 -2.123 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.765 1.249 -1.388 1.00 0.00 H -HETATM 172 H2S ST D 1 0.800 0.307 -1.849 1.00 0.00 H +HETATM 121 C118 ST D 1 1.452 -7.247 3.206 1.00 0.00 C +HETATM 122 H18R ST D 1 1.165 -7.480 2.179 1.00 0.00 H +HETATM 123 H18S ST D 1 0.552 -6.902 3.702 1.00 0.00 H +HETATM 124 H18T ST D 1 1.669 -8.244 3.742 1.00 0.00 H +HETATM 125 C117 ST D 1 2.593 -6.255 3.201 1.00 0.00 C +HETATM 126 H17R ST D 1 3.341 -6.686 2.627 1.00 0.00 H +HETATM 127 H17S ST D 1 2.943 -6.155 4.251 1.00 0.00 H +HETATM 128 C116 ST D 1 2.193 -4.879 2.666 1.00 0.00 C +HETATM 129 H16R ST D 1 1.276 -4.617 3.240 1.00 0.00 H +HETATM 130 H16S ST D 1 1.910 -4.956 1.602 1.00 0.00 H +HETATM 131 C115 ST D 1 3.252 -3.830 2.828 1.00 0.00 C +HETATM 132 H15R ST D 1 3.494 -3.504 3.856 1.00 0.00 H +HETATM 133 H15S ST D 1 4.182 -4.220 2.410 1.00 0.00 H +HETATM 134 C114 ST D 1 2.915 -2.652 1.951 1.00 0.00 C +HETATM 135 H14R ST D 1 1.910 -2.322 2.209 1.00 0.00 H +HETATM 136 H14S ST D 1 2.782 -2.856 0.868 1.00 0.00 H +HETATM 137 C113 ST D 1 3.841 -1.398 2.056 1.00 0.00 C +HETATM 138 H13R ST D 1 4.866 -1.650 1.745 1.00 0.00 H +HETATM 139 H13S ST D 1 3.986 -0.975 3.081 1.00 0.00 H +HETATM 140 C112 ST D 1 3.230 -0.210 1.252 1.00 0.00 C +HETATM 141 H12R ST D 1 3.988 0.565 1.234 1.00 0.00 H +HETATM 142 H12S ST D 1 2.380 0.126 1.872 1.00 0.00 H +HETATM 143 C111 ST D 1 2.713 -0.476 -0.190 1.00 0.00 C +HETATM 144 H11R ST D 1 1.983 -1.240 -0.213 1.00 0.00 H +HETATM 145 H11S ST D 1 3.529 -0.838 -0.839 1.00 0.00 H +HETATM 146 C110 ST D 1 2.115 0.766 -0.864 1.00 0.00 C +HETATM 147 H10R ST D 1 1.537 1.375 -0.142 1.00 0.00 H +HETATM 148 H10S ST D 1 2.938 1.354 -1.288 1.00 0.00 H +HETATM 149 C19 ST D 1 1.091 0.548 -2.008 1.00 0.00 C +HETATM 150 H9R ST D 1 0.906 1.441 -2.568 1.00 0.00 H +HETATM 151 H9S ST D 1 0.133 0.221 -1.568 1.00 0.00 H +HETATM 152 C18 ST D 1 1.466 -0.550 -3.079 1.00 0.00 C +HETATM 153 H8R ST D 1 0.630 -0.613 -3.746 1.00 0.00 H +HETATM 154 H8S ST D 1 1.626 -1.447 -2.501 1.00 0.00 H +HETATM 155 C17 ST D 1 2.790 -0.385 -3.902 1.00 0.00 C +HETATM 156 H7R ST D 1 3.567 -0.751 -3.203 1.00 0.00 H +HETATM 157 H7S ST D 1 2.839 -1.078 -4.724 1.00 0.00 H +HETATM 158 C16 ST D 1 3.182 0.977 -4.375 1.00 0.00 C +HETATM 159 H6R ST D 1 3.676 1.529 -3.537 1.00 0.00 H +HETATM 160 H6S ST D 1 3.975 0.944 -5.118 1.00 0.00 H +HETATM 161 C15 ST D 1 2.041 1.842 -4.984 1.00 0.00 C +HETATM 162 H5R ST D 1 1.352 2.267 -4.234 1.00 0.00 H +HETATM 163 H5S ST D 1 2.449 2.697 -5.479 1.00 0.00 H +HETATM 164 C14 ST D 1 1.347 1.155 -6.125 1.00 0.00 C +HETATM 165 H4R ST D 1 2.042 1.039 -6.949 1.00 0.00 H +HETATM 166 H4S ST D 1 1.079 0.120 -5.817 1.00 0.00 H +HETATM 167 C13 ST D 1 0.157 1.929 -6.667 1.00 0.00 C +HETATM 168 H3R ST D 1 0.574 2.786 -7.244 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.449 1.347 -7.395 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.904 2.243 -5.615 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.812 1.661 -4.739 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.883 2.046 -6.041 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 0.543 2.406 -2.301 1.00 0.00 C -HETATM 175 O12 PGR E 1 0.585 3.013 -3.409 1.00 0.00 O -HETATM 176 O11 PGR E 1 0.464 2.945 -1.038 1.00 0.00 O -HETATM 177 C1 PGR E 1 0.902 4.192 -0.553 1.00 0.00 C -HETATM 178 HR PGR E 1 1.548 4.970 -1.250 1.00 0.00 H -HETATM 179 HS PGR E 1 -0.202 4.734 -0.495 1.00 0.00 H -HETATM 180 C2 PGR E 1 1.591 3.958 0.694 1.00 0.00 C -HETATM 181 HX PGR E 1 1.361 2.851 1.115 1.00 0.00 H -HETATM 182 C3 PGR E 1 1.304 5.122 1.790 1.00 0.00 C -HETATM 183 HA PGR E 1 0.436 5.735 1.496 1.00 0.00 H -HETATM 184 HB PGR E 1 2.252 5.875 1.809 1.00 0.00 H -HETATM 185 O31 PGR E 1 1.366 4.515 3.056 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.382 5.288 4.422 1.00 0.00 P -HETATM 187 O32 PGR E 1 -0.166 5.167 4.705 1.00 0.00 O -HETATM 188 C31 PGR E 1 -0.686 5.307 6.067 1.00 0.00 C -HETATM 189 H1A PGR E 1 -1.778 5.010 5.692 1.00 0.00 H -HETATM 190 H1B PGR E 1 -0.789 6.164 6.428 1.00 0.00 H -HETATM 191 C32 PGR E 1 -0.257 4.002 7.139 1.00 0.00 C -HETATM 192 H2A PGR E 1 0.557 3.999 7.483 1.00 0.00 H -HETATM 193 O35 PGR E 1 -0.508 2.980 6.343 1.00 0.00 O -HETATM 194 HO5A PGR E 1 -0.141 3.145 5.464 1.00 0.00 H -HETATM 195 C33 PGR E 1 -1.221 4.505 8.356 1.00 0.00 C -HETATM 196 H3A PGR E 1 -1.037 4.457 9.386 1.00 0.00 H -HETATM 197 H3B PGR E 1 -0.934 5.680 8.323 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.823 6.631 4.210 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.126 4.488 5.513 1.00 0.00 O -HETATM 200 O21 PGR E 1 3.002 3.461 0.705 1.00 0.00 O -HETATM 201 C21 PGR E 1 4.065 4.245 0.787 1.00 0.00 C -HETATM 202 O22 PGR E 1 4.037 5.425 0.685 1.00 0.00 O -HETATM 203 O36 PGR E 1 -2.673 4.443 7.791 1.00 0.00 O -HETATM 204 HO6A PGR E 1 -2.589 3.679 7.027 1.00 0.00 H +HETATM 174 C11 PGR E 1 -0.879 3.729 -5.208 1.00 0.00 C +HETATM 175 O12 PGR E 1 -1.271 4.622 -5.934 1.00 0.00 O +HETATM 176 O11 PGR E 1 -0.612 3.864 -3.881 1.00 0.00 O +HETATM 177 C1 PGR E 1 -0.954 5.148 -3.210 1.00 0.00 C +HETATM 178 HR PGR E 1 -0.808 6.010 -3.824 1.00 0.00 H +HETATM 179 HS PGR E 1 -2.013 5.220 -2.831 1.00 0.00 H +HETATM 180 C2 PGR E 1 -0.133 5.242 -1.951 1.00 0.00 C +HETATM 181 HX PGR E 1 -0.628 5.931 -1.264 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.138 3.873 -1.252 1.00 0.00 C +HETATM 183 HA PGR E 1 1.012 3.328 -1.730 1.00 0.00 H +HETATM 184 HB PGR E 1 -0.731 3.210 -1.327 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.337 4.101 0.106 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.681 4.629 0.628 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.721 3.957 2.089 1.00 0.00 O +HETATM 188 C31 PGR E 1 2.766 3.033 2.491 1.00 0.00 C +HETATM 189 H1A PGR E 1 3.107 2.484 1.592 1.00 0.00 H +HETATM 190 H1B PGR E 1 2.298 2.297 3.166 1.00 0.00 H +HETATM 191 C32 PGR E 1 4.010 3.623 3.138 1.00 0.00 C +HETATM 192 H2A PGR E 1 4.726 2.873 3.393 1.00 0.00 H +HETATM 193 O35 PGR E 1 3.539 4.140 4.367 1.00 0.00 O +HETATM 194 HO5A PGR E 1 3.123 4.941 4.027 1.00 0.00 H +HETATM 195 C33 PGR E 1 4.618 4.830 2.333 1.00 0.00 C +HETATM 196 H3A PGR E 1 5.647 4.922 2.758 1.00 0.00 H +HETATM 197 H3B PGR E 1 4.706 4.628 1.249 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.643 6.096 0.897 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.821 4.037 -0.151 1.00 0.00 O +HETATM 200 O21 PGR E 1 1.179 5.886 -2.125 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.128 5.337 -2.947 1.00 0.00 C +HETATM 202 O22 PGR E 1 1.874 4.690 -3.923 1.00 0.00 O +HETATM 203 O36 PGR E 1 3.852 6.049 2.577 1.00 0.00 O +HETATM 204 HO6A PGR E 1 3.133 6.166 1.883 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 5.308 3.419 0.736 1.00 0.00 C -HETATM 207 H2R OL F 1 5.768 3.676 -0.169 1.00 0.00 H -HETATM 208 H2S OL F 1 5.774 3.548 1.631 1.00 0.00 H -HETATM 209 C13 OL F 1 4.854 1.989 0.912 1.00 0.00 C -HETATM 210 H3R OL F 1 4.083 1.973 0.035 1.00 0.00 H -HETATM 211 H3S OL F 1 5.418 1.292 0.674 1.00 0.00 H -HETATM 212 C14 OL F 1 4.211 1.301 2.084 1.00 0.00 C -HETATM 213 H4R OL F 1 4.955 1.416 2.925 1.00 0.00 H -HETATM 214 H4S OL F 1 3.280 1.638 2.398 1.00 0.00 H -HETATM 215 C15 OL F 1 3.774 -0.088 1.757 1.00 0.00 C -HETATM 216 H5R OL F 1 4.346 -0.956 2.085 1.00 0.00 H -HETATM 217 H5S OL F 1 2.879 0.010 2.319 1.00 0.00 H -HETATM 218 C16 OL F 1 3.195 -0.778 0.576 1.00 0.00 C -HETATM 219 H6R OL F 1 4.064 -1.076 0.139 1.00 0.00 H -HETATM 220 H6S OL F 1 2.765 0.092 0.159 1.00 0.00 H -HETATM 221 C17 OL F 1 2.140 -1.859 0.838 1.00 0.00 C -HETATM 222 H7R OL F 1 2.278 -2.132 1.867 1.00 0.00 H -HETATM 223 H7S OL F 1 1.285 -1.176 1.124 1.00 0.00 H -HETATM 224 C18 OL F 1 1.704 -2.817 -0.355 1.00 0.00 C -HETATM 225 H8R OL F 1 1.544 -3.854 0.231 1.00 0.00 H -HETATM 226 H8S OL F 1 0.648 -2.636 0.139 1.00 0.00 H -HETATM 227 C19 OL F 1 2.029 -2.608 -1.774 1.00 0.00 C -HETATM 228 H9R OL F 1 0.951 -2.462 -2.412 1.00 0.00 H -HETATM 229 C110 OL F 1 3.377 -2.214 -2.229 1.00 0.00 C -HETATM 230 H10R OL F 1 3.745 -2.967 -1.936 1.00 0.00 H -HETATM 231 C111 OL F 1 3.702 -1.872 -3.731 1.00 0.00 C -HETATM 232 H11R OL F 1 3.370 -2.408 -4.490 1.00 0.00 H -HETATM 233 H11S OL F 1 4.856 -1.539 -3.907 1.00 0.00 H -HETATM 234 C112 OL F 1 3.443 -0.513 -3.928 1.00 0.00 C -HETATM 235 H12R OL F 1 2.478 -0.257 -3.715 1.00 0.00 H -HETATM 236 H12S OL F 1 4.036 -0.188 -3.185 1.00 0.00 H -HETATM 237 C113 OL F 1 3.690 0.205 -5.185 1.00 0.00 C -HETATM 238 H13R OL F 1 4.359 -0.049 -6.050 1.00 0.00 H -HETATM 239 H13S OL F 1 3.391 -0.536 -5.986 1.00 0.00 H -HETATM 240 C114 OL F 1 3.497 1.711 -5.331 1.00 0.00 C -HETATM 241 H14R OL F 1 3.290 1.404 -6.339 1.00 0.00 H -HETATM 242 H14S OL F 1 2.491 2.220 -4.700 1.00 0.00 H -HETATM 243 C115 OL F 1 4.458 2.524 -4.382 1.00 0.00 C -HETATM 244 H15R OL F 1 5.579 2.822 -4.889 1.00 0.00 H -HETATM 245 H15S OL F 1 4.953 1.643 -3.641 1.00 0.00 H -HETATM 246 C116 OL F 1 4.198 3.927 -3.897 1.00 0.00 C -HETATM 247 H16R OL F 1 3.158 3.748 -3.391 1.00 0.00 H -HETATM 248 H16S OL F 1 4.897 4.445 -3.229 1.00 0.00 H -HETATM 249 C117 OL F 1 3.611 5.047 -4.606 1.00 0.00 C -HETATM 250 H17R OL F 1 4.261 5.184 -5.484 1.00 0.00 H -HETATM 251 H17S OL F 1 2.789 4.723 -5.254 1.00 0.00 H -HETATM 252 C118 OL F 1 3.626 6.130 -3.849 1.00 0.00 C -HETATM 253 H18R OL F 1 3.612 6.972 -4.728 1.00 0.00 H -HETATM 254 H18S OL F 1 2.730 6.427 -3.378 1.00 0.00 H -HETATM 255 H18T OL F 1 4.381 6.470 -3.454 1.00 0.00 H +HETATM 206 C12 OL F 1 3.539 5.621 -2.612 1.00 0.00 C +HETATM 207 H2R OL F 1 3.940 6.359 -3.228 1.00 0.00 H +HETATM 208 H2S OL F 1 3.534 5.956 -1.521 1.00 0.00 H +HETATM 209 C13 OL F 1 4.352 4.329 -2.716 1.00 0.00 C +HETATM 210 H3R OL F 1 3.748 3.596 -2.200 1.00 0.00 H +HETATM 211 H3S OL F 1 4.483 4.019 -3.714 1.00 0.00 H +HETATM 212 C14 OL F 1 5.745 4.382 -2.045 1.00 0.00 C +HETATM 213 H4R OL F 1 6.238 5.226 -2.512 1.00 0.00 H +HETATM 214 H4S OL F 1 5.495 4.725 -1.016 1.00 0.00 H +HETATM 215 C15 OL F 1 6.612 3.117 -2.149 1.00 0.00 C +HETATM 216 H5R OL F 1 7.567 3.265 -1.755 1.00 0.00 H +HETATM 217 H5S OL F 1 6.769 2.817 -3.213 1.00 0.00 H +HETATM 218 C16 OL F 1 5.975 1.923 -1.447 1.00 0.00 C +HETATM 219 H6R OL F 1 5.709 2.194 -0.446 1.00 0.00 H +HETATM 220 H6S OL F 1 5.073 1.647 -1.937 1.00 0.00 H +HETATM 221 C17 OL F 1 6.920 0.693 -1.499 1.00 0.00 C +HETATM 222 H7R OL F 1 6.877 0.185 -2.474 1.00 0.00 H +HETATM 223 H7S OL F 1 7.952 0.957 -1.326 1.00 0.00 H +HETATM 224 C18 OL F 1 6.512 -0.232 -0.425 1.00 0.00 C +HETATM 225 H8R OL F 1 6.455 0.164 0.599 1.00 0.00 H +HETATM 226 H8S OL F 1 5.470 -0.505 -0.639 1.00 0.00 H +HETATM 227 C19 OL F 1 7.354 -1.505 -0.541 1.00 0.00 C +HETATM 228 H9R OL F 1 8.413 -1.252 -0.599 1.00 0.00 H +HETATM 229 C110 OL F 1 6.859 -2.761 -0.470 1.00 0.00 C +HETATM 230 H10R OL F 1 7.523 -3.671 -0.505 1.00 0.00 H +HETATM 231 C111 OL F 1 5.417 -3.195 -0.561 1.00 0.00 C +HETATM 232 H11R OL F 1 5.437 -4.114 0.114 1.00 0.00 H +HETATM 233 H11S OL F 1 4.770 -2.461 -0.084 1.00 0.00 H +HETATM 234 C112 OL F 1 4.934 -3.436 -2.013 1.00 0.00 C +HETATM 235 H12R OL F 1 4.938 -2.508 -2.541 1.00 0.00 H +HETATM 236 H12S OL F 1 5.567 -4.113 -2.578 1.00 0.00 H +HETATM 237 C113 OL F 1 3.478 -3.818 -2.183 1.00 0.00 C +HETATM 238 H13R OL F 1 2.766 -3.033 -1.963 1.00 0.00 H +HETATM 239 H13S OL F 1 3.302 -4.085 -3.243 1.00 0.00 H +HETATM 240 C114 OL F 1 3.161 -5.143 -1.494 1.00 0.00 C +HETATM 241 H14R OL F 1 3.994 -5.821 -1.692 1.00 0.00 H +HETATM 242 H14S OL F 1 3.050 -5.082 -0.425 1.00 0.00 H +HETATM 243 C115 OL F 1 1.890 -5.794 -1.823 1.00 0.00 C +HETATM 244 H15R OL F 1 1.848 -6.066 -2.891 1.00 0.00 H +HETATM 245 H15S OL F 1 1.850 -6.750 -1.266 1.00 0.00 H +HETATM 246 C116 OL F 1 0.614 -5.035 -1.491 1.00 0.00 C +HETATM 247 H16R OL F 1 0.581 -4.738 -0.431 1.00 0.00 H +HETATM 248 H16S OL F 1 0.667 -4.078 -1.984 1.00 0.00 H +HETATM 249 C117 OL F 1 -0.692 -5.766 -1.804 1.00 0.00 C +HETATM 250 H17R OL F 1 -1.451 -5.018 -1.890 1.00 0.00 H +HETATM 251 H17S OL F 1 -0.639 -6.276 -2.761 1.00 0.00 H +HETATM 252 C118 OL F 1 -0.949 -6.917 -0.855 1.00 0.00 C +HETATM 253 H18R OL F 1 -1.773 -7.420 -1.195 1.00 0.00 H +HETATM 254 H18S OL F 1 -1.097 -6.611 0.187 1.00 0.00 H +HETATM 255 H18T OL F 1 -0.076 -7.605 -0.804 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 2 -HETATM 1 H14T MY A 1 0.511 -0.034 7.008 1.00 0.00 H -HETATM 2 C114 MY A 1 0.957 0.253 6.021 1.00 0.00 C -HETATM 3 H14R MY A 1 0.884 1.337 6.120 1.00 0.00 H -HETATM 4 H14S MY A 1 0.295 -0.212 5.356 1.00 0.00 H -HETATM 5 C113 MY A 1 2.354 -0.038 5.834 1.00 0.00 C -HETATM 6 H13R MY A 1 2.959 0.227 6.771 1.00 0.00 H -HETATM 7 H13S MY A 1 2.749 0.653 5.028 1.00 0.00 H -HETATM 8 C112 MY A 1 2.774 -1.507 5.509 1.00 0.00 C -HETATM 9 H12R MY A 1 2.787 -1.999 6.584 1.00 0.00 H -HETATM 10 H12S MY A 1 3.778 -1.669 5.241 1.00 0.00 H -HETATM 11 C111 MY A 1 1.920 -2.210 4.480 1.00 0.00 C -HETATM 12 H11R MY A 1 2.131 -1.719 3.586 1.00 0.00 H -HETATM 13 H11S MY A 1 0.968 -2.038 5.008 1.00 0.00 H -HETATM 14 C110 MY A 1 2.152 -3.673 4.326 1.00 0.00 C -HETATM 15 H10R MY A 1 2.219 -4.268 5.290 1.00 0.00 H -HETATM 16 H10S MY A 1 3.190 -3.784 3.723 1.00 0.00 H -HETATM 17 C19 MY A 1 1.047 -4.328 3.427 1.00 0.00 C -HETATM 18 H9R MY A 1 1.127 -3.887 2.479 1.00 0.00 H -HETATM 19 H9S MY A 1 0.143 -4.061 3.993 1.00 0.00 H -HETATM 20 C18 MY A 1 1.004 -5.918 3.180 1.00 0.00 C -HETATM 21 H8R MY A 1 0.943 -6.482 4.041 1.00 0.00 H -HETATM 22 H8S MY A 1 2.027 -6.122 2.919 1.00 0.00 H -HETATM 23 C17 MY A 1 -0.138 -6.305 2.128 1.00 0.00 C -HETATM 24 H7R MY A 1 0.047 -7.386 1.818 1.00 0.00 H -HETATM 25 H7S MY A 1 0.030 -5.930 0.998 1.00 0.00 H -HETATM 26 C16 MY A 1 -1.567 -6.167 2.750 1.00 0.00 C -HETATM 27 H6R MY A 1 -1.506 -5.685 3.781 1.00 0.00 H -HETATM 28 H6S MY A 1 -1.848 -7.086 2.899 1.00 0.00 H -HETATM 29 C15 MY A 1 -2.630 -5.441 1.985 1.00 0.00 C -HETATM 30 H5R MY A 1 -2.272 -4.396 2.008 1.00 0.00 H -HETATM 31 H5S MY A 1 -2.570 -5.957 0.870 1.00 0.00 H -HETATM 32 C14 MY A 1 -4.052 -5.608 2.583 1.00 0.00 C -HETATM 33 H4R MY A 1 -4.838 -6.203 1.974 1.00 0.00 H -HETATM 34 H4S MY A 1 -3.872 -6.265 3.352 1.00 0.00 H -HETATM 35 C13 MY A 1 -4.553 -4.338 3.185 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.591 -4.407 3.689 1.00 0.00 H -HETATM 37 H3S MY A 1 -4.568 -3.556 2.473 1.00 0.00 H -HETATM 38 C12 MY A 1 -3.568 -3.656 4.252 1.00 0.00 C -HETATM 39 H2R MY A 1 -2.493 -3.441 4.067 1.00 0.00 H -HETATM 40 H2S MY A 1 -3.522 -4.455 5.022 1.00 0.00 H +HETATM 1 H14T MY A 1 -6.130 3.573 -4.890 1.00 0.00 H +HETATM 2 C114 MY A 1 -5.813 2.694 -4.336 1.00 0.00 C +HETATM 3 H14R MY A 1 -5.860 1.847 -5.000 1.00 0.00 H +HETATM 4 H14S MY A 1 -6.511 2.418 -3.485 1.00 0.00 H +HETATM 5 C113 MY A 1 -4.374 3.057 -3.863 1.00 0.00 C +HETATM 6 H13R MY A 1 -4.397 4.056 -3.428 1.00 0.00 H +HETATM 7 H13S MY A 1 -3.658 3.165 -4.704 1.00 0.00 H +HETATM 8 C112 MY A 1 -3.728 2.039 -2.917 1.00 0.00 C +HETATM 9 H12R MY A 1 -2.759 2.400 -2.594 1.00 0.00 H +HETATM 10 H12S MY A 1 -4.321 1.937 -1.969 1.00 0.00 H +HETATM 11 C111 MY A 1 -3.635 0.525 -3.462 1.00 0.00 C +HETATM 12 H11R MY A 1 -3.113 0.461 -4.389 1.00 0.00 H +HETATM 13 H11S MY A 1 -4.698 0.315 -3.652 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.972 -0.426 -2.459 1.00 0.00 C +HETATM 15 H10R MY A 1 -2.214 -0.025 -1.860 1.00 0.00 H +HETATM 16 H10S MY A 1 -3.745 -0.623 -1.738 1.00 0.00 H +HETATM 17 C19 MY A 1 -2.724 -1.850 -2.995 1.00 0.00 C +HETATM 18 H9R MY A 1 -2.503 -2.558 -2.129 1.00 0.00 H +HETATM 19 H9S MY A 1 -1.819 -1.853 -3.648 1.00 0.00 H +HETATM 20 C18 MY A 1 -3.884 -2.398 -3.866 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.583 -2.406 -4.883 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.767 -1.757 -3.795 1.00 0.00 H +HETATM 23 C17 MY A 1 -4.574 -3.834 -3.448 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.598 -3.837 -3.820 1.00 0.00 H +HETATM 25 H7S MY A 1 -4.033 -4.599 -4.006 1.00 0.00 H +HETATM 26 C16 MY A 1 -4.827 -4.222 -1.976 1.00 0.00 C +HETATM 27 H6R MY A 1 -3.911 -4.631 -1.603 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.573 -5.055 -1.798 1.00 0.00 H +HETATM 29 C15 MY A 1 -5.298 -3.169 -1.048 1.00 0.00 C +HETATM 30 H5R MY A 1 -4.436 -2.518 -0.845 1.00 0.00 H +HETATM 31 H5S MY A 1 -5.467 -3.653 -0.092 1.00 0.00 H +HETATM 32 C14 MY A 1 -6.608 -2.336 -1.382 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.472 -2.973 -1.131 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.705 -2.112 -2.467 1.00 0.00 H +HETATM 35 C13 MY A 1 -6.501 -1.014 -0.599 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.613 -0.454 -0.954 1.00 0.00 H +HETATM 37 H3S MY A 1 -6.293 -1.278 0.392 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.684 -0.114 -0.687 1.00 0.00 C +HETATM 39 H2R MY A 1 -7.992 0.162 -1.684 1.00 0.00 H +HETATM 40 H2S MY A 1 -8.617 -0.494 -0.295 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -3.985 -2.278 4.630 1.00 0.00 C -HETATM 43 O12 PGR B 1 -5.098 -1.966 4.698 1.00 0.00 O -HETATM 44 O11 PGR B 1 -2.935 -1.344 4.684 1.00 0.00 O -HETATM 45 C1 PGR B 1 -3.314 0.062 4.099 1.00 0.00 C -HETATM 46 HR PGR B 1 -4.071 -0.006 3.262 1.00 0.00 H -HETATM 47 HS PGR B 1 -3.655 0.585 5.006 1.00 0.00 H -HETATM 48 C2 PGR B 1 -2.064 0.809 3.538 1.00 0.00 C -HETATM 49 HX PGR B 1 -1.318 0.937 4.460 1.00 0.00 H -HETATM 50 C3 PGR B 1 -0.997 -0.015 2.705 1.00 0.00 C -HETATM 51 HA PGR B 1 -1.028 -0.997 3.307 1.00 0.00 H -HETATM 52 HB PGR B 1 0.030 0.352 2.924 1.00 0.00 H -HETATM 53 O31 PGR B 1 -1.295 -0.236 1.349 1.00 0.00 O -HETATM 54 P31 PGR B 1 -1.814 -1.689 0.847 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.200 -1.992 1.445 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.443 -1.498 0.789 1.00 0.00 C -HETATM 57 H1A PGR B 1 -4.175 -0.443 0.283 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.227 -1.518 1.582 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.954 -2.279 -0.346 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.900 -3.422 -0.036 1.00 0.00 H -HETATM 61 O35 PGR B 1 -4.311 -1.842 -1.551 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -3.293 -2.041 -1.374 1.00 0.00 H -HETATM 63 C33 PGR B 1 -6.386 -1.802 -0.621 1.00 0.00 C -HETATM 64 H3A PGR B 1 -7.180 -2.221 0.152 1.00 0.00 H -HETATM 65 H3B PGR B 1 -6.545 -0.585 -0.476 1.00 0.00 H -HETATM 66 O33 PGR B 1 -0.826 -2.515 1.368 1.00 0.00 O -HETATM 67 O34 PGR B 1 -1.821 -1.666 -0.623 1.00 0.00 O -HETATM 68 O21 PGR B 1 -2.564 2.006 2.750 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.496 2.816 3.331 1.00 0.00 C -HETATM 70 O22 PGR B 1 -3.962 2.680 4.431 1.00 0.00 O -HETATM 71 O36 PGR B 1 -6.794 -2.390 -1.897 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -5.927 -2.622 -2.201 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.509 1.240 -0.024 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.529 1.786 0.377 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.273 1.775 -0.023 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.879 2.815 0.827 1.00 0.00 C +HETATM 46 HR PGR B 1 -5.888 2.451 1.912 1.00 0.00 H +HETATM 47 HS PGR B 1 -6.549 3.627 0.832 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.449 3.066 0.369 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.459 3.388 -0.659 1.00 0.00 H +HETATM 50 C3 PGR B 1 -3.615 1.758 0.664 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.582 1.920 0.414 1.00 0.00 H +HETATM 52 HB PGR B 1 -4.010 0.903 0.131 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.740 1.489 2.009 1.00 0.00 O +HETATM 54 P31 PGR B 1 -4.438 0.085 2.538 1.00 0.00 P +HETATM 55 O32 PGR B 1 -3.704 -0.178 3.918 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.213 0.305 5.152 1.00 0.00 C +HETATM 57 H1A PGR B 1 -5.250 0.655 5.053 1.00 0.00 H +HETATM 58 H1B PGR B 1 -3.649 1.222 5.382 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.071 -0.734 6.241 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.872 -0.438 6.829 1.00 0.00 H +HETATM 61 O35 PGR B 1 -2.833 -0.583 6.977 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.227 -1.088 6.371 1.00 0.00 H +HETATM 63 C33 PGR B 1 -4.127 -2.174 5.741 1.00 0.00 C +HETATM 64 H3A PGR B 1 -4.263 -2.816 6.610 1.00 0.00 H +HETATM 65 H3B PGR B 1 -5.035 -2.270 5.174 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.135 -1.018 1.639 1.00 0.00 O +HETATM 67 O34 PGR B 1 -5.911 0.334 2.829 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.881 4.028 1.214 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.036 4.927 0.726 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.918 5.231 -0.447 1.00 0.00 O +HETATM 71 O36 PGR B 1 -3.015 -2.543 4.933 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -3.200 -2.084 4.096 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -0.052 7.866 -2.635 1.00 0.00 C -HETATM 75 H16R PA C 1 -0.798 8.686 -2.477 1.00 0.00 H -HETATM 76 H16S PA C 1 0.823 7.987 -1.868 1.00 0.00 H -HETATM 77 H16T PA C 1 0.088 8.296 -3.618 1.00 0.00 H -HETATM 78 C115 PA C 1 -0.377 6.307 -2.716 1.00 0.00 C -HETATM 79 H15R PA C 1 0.038 5.737 -3.605 1.00 0.00 H -HETATM 80 H15S PA C 1 0.291 6.019 -1.884 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.754 5.787 -2.328 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.868 6.495 -1.481 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.327 4.780 -1.956 1.00 0.00 H -HETATM 84 C113 PA C 1 -2.799 5.511 -3.491 1.00 0.00 C -HETATM 85 H13R PA C 1 -3.730 4.981 -3.257 1.00 0.00 H -HETATM 86 H13S PA C 1 -3.051 6.377 -3.938 1.00 0.00 H -HETATM 87 C112 PA C 1 -2.215 4.747 -4.647 1.00 0.00 C -HETATM 88 H12R PA C 1 -1.619 5.230 -5.481 1.00 0.00 H -HETATM 89 H12S PA C 1 -1.772 3.809 -4.375 1.00 0.00 H -HETATM 90 C111 PA C 1 -3.464 4.359 -5.453 1.00 0.00 C -HETATM 91 H11R PA C 1 -3.052 4.396 -6.480 1.00 0.00 H -HETATM 92 H11S PA C 1 -4.316 5.006 -5.824 1.00 0.00 H -HETATM 93 C110 PA C 1 -3.846 2.891 -5.171 1.00 0.00 C -HETATM 94 H10R PA C 1 -3.107 2.010 -4.837 1.00 0.00 H -HETATM 95 H10S PA C 1 -4.082 2.441 -6.104 1.00 0.00 H -HETATM 96 C19 PA C 1 -5.247 2.757 -4.282 1.00 0.00 C -HETATM 97 H9R PA C 1 -5.207 3.672 -3.563 1.00 0.00 H -HETATM 98 H9S PA C 1 -6.178 2.878 -4.846 1.00 0.00 H -HETATM 99 C18 PA C 1 -5.335 1.349 -3.430 1.00 0.00 C -HETATM 100 H8R PA C 1 -4.508 0.689 -3.892 1.00 0.00 H -HETATM 101 H8S PA C 1 -6.180 1.188 -3.800 1.00 0.00 H -HETATM 102 C17 PA C 1 -5.166 1.747 -2.046 1.00 0.00 C -HETATM 103 H7R PA C 1 -5.727 1.005 -1.628 1.00 0.00 H -HETATM 104 H7S PA C 1 -5.741 2.668 -1.764 1.00 0.00 H -HETATM 105 C16 PA C 1 -3.776 1.458 -1.499 1.00 0.00 C -HETATM 106 H6R PA C 1 -3.847 0.447 -1.352 1.00 0.00 H -HETATM 107 H6S PA C 1 -2.907 1.726 -2.088 1.00 0.00 H -HETATM 108 C15 PA C 1 -3.701 2.117 -0.031 1.00 0.00 C -HETATM 109 H5R PA C 1 -2.973 1.550 0.477 1.00 0.00 H -HETATM 110 H5S PA C 1 -4.761 1.764 0.219 1.00 0.00 H -HETATM 111 C14 PA C 1 -3.444 3.623 -0.032 1.00 0.00 C -HETATM 112 H4R PA C 1 -3.956 4.263 -0.715 1.00 0.00 H -HETATM 113 H4S PA C 1 -2.501 3.720 -0.464 1.00 0.00 H -HETATM 114 C13 PA C 1 -2.980 4.376 1.351 1.00 0.00 C -HETATM 115 H3R PA C 1 -3.196 5.476 1.308 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.970 4.401 1.691 1.00 0.00 H -HETATM 117 C12 PA C 1 -3.975 3.850 2.471 1.00 0.00 C -HETATM 118 H2R PA C 1 -4.955 3.466 2.274 1.00 0.00 H -HETATM 119 H2S PA C 1 -4.364 4.727 3.072 1.00 0.00 H +HETATM 74 C116 PA C 1 -2.784 -5.754 3.815 1.00 0.00 C +HETATM 75 H16R PA C 1 -3.660 -6.335 4.181 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.542 -4.982 4.530 1.00 0.00 H +HETATM 77 H16T PA C 1 -1.924 -6.452 3.794 1.00 0.00 H +HETATM 78 C115 PA C 1 -2.932 -5.026 2.458 1.00 0.00 C +HETATM 79 H15R PA C 1 -3.531 -4.173 2.593 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.391 -5.644 1.684 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.634 -4.443 1.972 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.333 -3.784 2.774 1.00 0.00 H +HETATM 83 H14S PA C 1 -0.829 -5.117 1.805 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.764 -3.468 0.815 1.00 0.00 C +HETATM 85 H13R PA C 1 -1.951 -3.957 -0.131 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.600 -2.773 0.935 1.00 0.00 H +HETATM 87 C112 PA C 1 -0.573 -2.510 0.658 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.221 -2.532 -0.412 1.00 0.00 H +HETATM 89 H12S PA C 1 0.278 -2.889 1.189 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.837 -1.060 1.199 1.00 0.00 C +HETATM 91 H11R PA C 1 -1.798 -0.746 0.825 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.134 -0.326 0.765 1.00 0.00 H +HETATM 93 C110 PA C 1 -0.785 -0.844 2.734 1.00 0.00 C +HETATM 94 H10R PA C 1 -1.711 -1.249 3.132 1.00 0.00 H +HETATM 95 H10S PA C 1 0.078 -1.276 3.102 1.00 0.00 H +HETATM 96 C19 PA C 1 -0.690 0.630 3.175 1.00 0.00 C +HETATM 97 H9R PA C 1 -1.580 1.185 2.874 1.00 0.00 H +HETATM 98 H9S PA C 1 0.172 1.178 2.871 1.00 0.00 H +HETATM 99 C18 PA C 1 -0.532 0.751 4.650 1.00 0.00 C +HETATM 100 H8R PA C 1 -1.263 0.052 5.052 1.00 0.00 H +HETATM 101 H8S PA C 1 0.435 0.337 4.869 1.00 0.00 H +HETATM 102 C17 PA C 1 -0.788 2.113 5.129 1.00 0.00 C +HETATM 103 H7R PA C 1 -0.757 2.153 6.200 1.00 0.00 H +HETATM 104 H7S PA C 1 -1.795 2.320 4.887 1.00 0.00 H +HETATM 105 C16 PA C 1 0.162 3.182 4.771 1.00 0.00 C +HETATM 106 H6R PA C 1 1.105 3.056 5.271 1.00 0.00 H +HETATM 107 H6S PA C 1 0.352 3.147 3.720 1.00 0.00 H +HETATM 108 C15 PA C 1 -0.305 4.578 5.128 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.150 4.469 5.894 1.00 0.00 H +HETATM 110 H5S PA C 1 0.559 5.124 5.548 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.840 5.361 3.895 1.00 0.00 C +HETATM 112 H4R PA C 1 0.047 5.415 3.304 1.00 0.00 H +HETATM 113 H4S PA C 1 -1.181 6.373 4.227 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.911 4.754 2.964 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.802 4.536 3.514 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.542 3.810 2.582 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.344 5.666 1.843 1.00 0.00 C +HETATM 118 H2R PA C 1 -3.053 6.444 2.227 1.00 0.00 H +HETATM 119 H2S PA C 1 -1.383 6.114 1.419 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 7.708 -1.872 0.581 1.00 0.00 C -HETATM 122 H18R ST D 1 7.700 -1.971 1.620 1.00 0.00 H -HETATM 123 H18S ST D 1 7.698 -0.889 0.044 1.00 0.00 H -HETATM 124 H18T ST D 1 8.850 -2.102 0.302 1.00 0.00 H -HETATM 125 C117 ST D 1 6.566 -2.850 0.299 1.00 0.00 C -HETATM 126 H17R ST D 1 6.387 -2.953 -0.726 1.00 0.00 H -HETATM 127 H17S ST D 1 5.513 -2.577 0.601 1.00 0.00 H -HETATM 128 C116 ST D 1 6.969 -4.280 0.487 1.00 0.00 C -HETATM 129 H16R ST D 1 7.152 -4.476 1.474 1.00 0.00 H -HETATM 130 H16S ST D 1 7.588 -4.543 -0.365 1.00 0.00 H -HETATM 131 C115 ST D 1 5.761 -5.288 0.086 1.00 0.00 C -HETATM 132 H15R ST D 1 5.375 -5.679 0.933 1.00 0.00 H -HETATM 133 H15S ST D 1 6.345 -5.903 -0.598 1.00 0.00 H -HETATM 134 C114 ST D 1 4.686 -4.911 -0.883 1.00 0.00 C -HETATM 135 H14R ST D 1 5.093 -4.301 -1.532 1.00 0.00 H -HETATM 136 H14S ST D 1 3.993 -4.176 -0.387 1.00 0.00 H -HETATM 137 C113 ST D 1 3.978 -6.079 -1.512 1.00 0.00 C -HETATM 138 H13R ST D 1 3.702 -6.095 -2.650 1.00 0.00 H -HETATM 139 H13S ST D 1 4.610 -6.985 -1.461 1.00 0.00 H -HETATM 140 C112 ST D 1 2.610 -6.043 -0.623 1.00 0.00 C -HETATM 141 H12R ST D 1 2.491 -5.375 0.163 1.00 0.00 H -HETATM 142 H12S ST D 1 2.723 -6.990 -0.129 1.00 0.00 H -HETATM 143 C111 ST D 1 1.238 -6.262 -1.390 1.00 0.00 C -HETATM 144 H11R ST D 1 0.435 -6.741 -0.779 1.00 0.00 H -HETATM 145 H11S ST D 1 1.386 -6.961 -2.085 1.00 0.00 H -HETATM 146 C110 ST D 1 0.838 -4.884 -1.719 1.00 0.00 C -HETATM 147 H10R ST D 1 1.775 -4.322 -1.974 1.00 0.00 H -HETATM 148 H10S ST D 1 0.415 -4.597 -0.777 1.00 0.00 H -HETATM 149 C19 ST D 1 -0.079 -4.768 -2.880 1.00 0.00 C -HETATM 150 H9R ST D 1 -0.965 -5.327 -2.646 1.00 0.00 H -HETATM 151 H9S ST D 1 0.562 -5.095 -3.679 1.00 0.00 H -HETATM 152 C18 ST D 1 -0.720 -3.497 -3.514 1.00 0.00 C -HETATM 153 H8R ST D 1 -0.011 -2.633 -3.387 1.00 0.00 H -HETATM 154 H8S ST D 1 -1.343 -3.342 -2.691 1.00 0.00 H -HETATM 155 C17 ST D 1 -1.439 -3.493 -4.861 1.00 0.00 C -HETATM 156 H7R ST D 1 -2.015 -4.444 -5.055 1.00 0.00 H -HETATM 157 H7S ST D 1 -0.603 -3.364 -5.493 1.00 0.00 H -HETATM 158 C16 ST D 1 -2.438 -2.290 -5.151 1.00 0.00 C -HETATM 159 H6R ST D 1 -2.830 -2.147 -6.199 1.00 0.00 H -HETATM 160 H6S ST D 1 -3.505 -2.404 -4.670 1.00 0.00 H -HETATM 161 C15 ST D 1 -1.689 -0.975 -5.148 1.00 0.00 C -HETATM 162 H5R ST D 1 -2.056 -0.266 -5.929 1.00 0.00 H -HETATM 163 H5S ST D 1 -0.617 -1.037 -5.556 1.00 0.00 H -HETATM 164 C14 ST D 1 -1.598 -0.346 -3.857 1.00 0.00 C -HETATM 165 H4R ST D 1 -2.684 -0.262 -3.707 1.00 0.00 H -HETATM 166 H4S ST D 1 -0.976 -0.926 -3.267 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.740 1.014 -3.740 1.00 0.00 C -HETATM 168 H3R ST D 1 -1.483 1.872 -3.895 1.00 0.00 H -HETATM 169 H3S ST D 1 0.110 1.028 -4.405 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.075 1.054 -2.504 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.821 0.672 -1.655 1.00 0.00 H -HETATM 172 H2S ST D 1 0.738 0.463 -2.520 1.00 0.00 H +HETATM 121 C118 ST D 1 1.766 -7.116 3.458 1.00 0.00 C +HETATM 122 H18R ST D 1 1.745 -7.371 2.419 1.00 0.00 H +HETATM 123 H18S ST D 1 0.759 -6.986 3.804 1.00 0.00 H +HETATM 124 H18T ST D 1 2.223 -7.991 4.060 1.00 0.00 H +HETATM 125 C117 ST D 1 2.673 -5.952 3.516 1.00 0.00 C +HETATM 126 H17R ST D 1 3.629 -6.332 3.248 1.00 0.00 H +HETATM 127 H17S ST D 1 2.627 -5.540 4.568 1.00 0.00 H +HETATM 128 C116 ST D 1 2.275 -4.805 2.643 1.00 0.00 C +HETATM 129 H16R ST D 1 1.258 -4.435 2.972 1.00 0.00 H +HETATM 130 H16S ST D 1 2.168 -5.283 1.664 1.00 0.00 H +HETATM 131 C115 ST D 1 3.307 -3.689 2.736 1.00 0.00 C +HETATM 132 H15R ST D 1 3.458 -3.315 3.733 1.00 0.00 H +HETATM 133 H15S ST D 1 4.319 -4.108 2.587 1.00 0.00 H +HETATM 134 C114 ST D 1 2.883 -2.522 1.938 1.00 0.00 C +HETATM 135 H14R ST D 1 1.850 -2.322 2.171 1.00 0.00 H +HETATM 136 H14S ST D 1 2.837 -2.775 0.851 1.00 0.00 H +HETATM 137 C113 ST D 1 3.577 -1.188 2.079 1.00 0.00 C +HETATM 138 H13R ST D 1 4.658 -1.371 1.878 1.00 0.00 H +HETATM 139 H13S ST D 1 3.610 -0.774 3.100 1.00 0.00 H +HETATM 140 C112 ST D 1 3.094 -0.044 1.116 1.00 0.00 C +HETATM 141 H12R ST D 1 3.888 0.621 1.026 1.00 0.00 H +HETATM 142 H12S ST D 1 2.356 0.456 1.663 1.00 0.00 H +HETATM 143 C111 ST D 1 2.525 -0.462 -0.226 1.00 0.00 C +HETATM 144 H11R ST D 1 1.743 -1.217 -0.051 1.00 0.00 H +HETATM 145 H11S ST D 1 3.339 -0.903 -0.773 1.00 0.00 H +HETATM 146 C110 ST D 1 1.987 0.768 -0.919 1.00 0.00 C +HETATM 147 H10R ST D 1 1.474 1.428 -0.199 1.00 0.00 H +HETATM 148 H10S ST D 1 2.795 1.330 -1.405 1.00 0.00 H +HETATM 149 C19 ST D 1 0.894 0.488 -2.013 1.00 0.00 C +HETATM 150 H9R ST D 1 0.762 1.518 -2.441 1.00 0.00 H +HETATM 151 H9S ST D 1 0.042 0.132 -1.420 1.00 0.00 H +HETATM 152 C18 ST D 1 1.240 -0.593 -3.088 1.00 0.00 C +HETATM 153 H8R ST D 1 0.435 -0.684 -3.861 1.00 0.00 H +HETATM 154 H8S ST D 1 1.192 -1.568 -2.514 1.00 0.00 H +HETATM 155 C17 ST D 1 2.584 -0.427 -3.810 1.00 0.00 C +HETATM 156 H7R ST D 1 3.443 -0.698 -3.110 1.00 0.00 H +HETATM 157 H7S ST D 1 2.685 -1.158 -4.620 1.00 0.00 H +HETATM 158 C16 ST D 1 2.984 0.935 -4.256 1.00 0.00 C +HETATM 159 H6R ST D 1 3.251 1.463 -3.370 1.00 0.00 H +HETATM 160 H6S ST D 1 3.923 0.831 -4.818 1.00 0.00 H +HETATM 161 C15 ST D 1 1.930 1.746 -4.997 1.00 0.00 C +HETATM 162 H5R ST D 1 1.241 2.240 -4.297 1.00 0.00 H +HETATM 163 H5S ST D 1 2.413 2.553 -5.416 1.00 0.00 H +HETATM 164 C14 ST D 1 1.195 1.001 -6.150 1.00 0.00 C +HETATM 165 H4R ST D 1 1.921 0.993 -6.905 1.00 0.00 H +HETATM 166 H4S ST D 1 0.960 -0.053 -6.035 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.072 1.649 -6.688 1.00 0.00 C +HETATM 168 H3R ST D 1 0.285 2.534 -7.248 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.563 0.887 -7.341 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.935 2.120 -5.539 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.818 1.600 -4.577 1.00 0.00 H +HETATM 172 H2S ST D 1 -2.002 1.936 -5.942 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 0.400 2.404 -2.185 1.00 0.00 C -HETATM 175 O12 PGR E 1 0.183 3.380 -2.974 1.00 0.00 O -HETATM 176 O11 PGR E 1 0.751 2.627 -0.892 1.00 0.00 O -HETATM 177 C1 PGR E 1 1.033 3.876 -0.387 1.00 0.00 C -HETATM 178 HR PGR E 1 1.701 4.232 -1.189 1.00 0.00 H -HETATM 179 HS PGR E 1 0.091 4.403 -0.395 1.00 0.00 H -HETATM 180 C2 PGR E 1 1.779 3.833 1.034 1.00 0.00 C -HETATM 181 HX PGR E 1 1.251 3.028 1.395 1.00 0.00 H -HETATM 182 C3 PGR E 1 1.674 5.156 1.882 1.00 0.00 C -HETATM 183 HA PGR E 1 0.743 5.705 1.909 1.00 0.00 H -HETATM 184 HB PGR E 1 2.311 5.824 1.378 1.00 0.00 H -HETATM 185 O31 PGR E 1 2.015 4.883 3.274 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.689 5.876 4.459 1.00 0.00 P -HETATM 187 O32 PGR E 1 0.529 5.065 5.049 1.00 0.00 O -HETATM 188 C31 PGR E 1 0.003 5.476 6.286 1.00 0.00 C -HETATM 189 H1A PGR E 1 -0.825 6.206 5.994 1.00 0.00 H -HETATM 190 H1B PGR E 1 0.833 5.943 6.879 1.00 0.00 H -HETATM 191 C32 PGR E 1 -0.069 3.987 6.993 1.00 0.00 C -HETATM 192 H2A PGR E 1 0.933 3.644 7.191 1.00 0.00 H -HETATM 193 O35 PGR E 1 -0.703 3.102 6.120 1.00 0.00 O -HETATM 194 HO5A PGR E 1 -0.071 3.253 5.251 1.00 0.00 H -HETATM 195 C33 PGR E 1 -0.771 3.994 8.292 1.00 0.00 C -HETATM 196 H3A PGR E 1 -0.767 2.906 8.628 1.00 0.00 H -HETATM 197 H3B PGR E 1 -0.253 4.667 8.976 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.172 7.135 3.918 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.647 5.879 5.480 1.00 0.00 O -HETATM 200 O21 PGR E 1 3.187 3.366 1.192 1.00 0.00 O -HETATM 201 C21 PGR E 1 4.159 4.072 0.537 1.00 0.00 C -HETATM 202 O22 PGR E 1 4.106 4.810 -0.433 1.00 0.00 O -HETATM 203 O36 PGR E 1 -2.242 4.368 8.099 1.00 0.00 O -HETATM 204 HO6A PGR E 1 -2.676 3.932 7.342 1.00 0.00 H +HETATM 174 C11 PGR E 1 -0.847 3.569 -5.277 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.944 4.397 -6.129 1.00 0.00 O +HETATM 176 O11 PGR E 1 -0.777 3.774 -3.936 1.00 0.00 O +HETATM 177 C1 PGR E 1 -0.870 5.146 -3.413 1.00 0.00 C +HETATM 178 HR PGR E 1 -0.522 5.800 -4.183 1.00 0.00 H +HETATM 179 HS PGR E 1 -1.905 5.363 -3.103 1.00 0.00 H +HETATM 180 C2 PGR E 1 0.010 5.317 -2.108 1.00 0.00 C +HETATM 181 HX PGR E 1 -0.558 5.959 -1.403 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.216 3.980 -1.343 1.00 0.00 C +HETATM 183 HA PGR E 1 1.045 3.450 -1.832 1.00 0.00 H +HETATM 184 HB PGR E 1 -0.665 3.371 -1.524 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.359 4.176 0.006 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.794 4.655 0.601 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.817 3.979 2.082 1.00 0.00 O +HETATM 188 C31 PGR E 1 2.902 3.110 2.378 1.00 0.00 C +HETATM 189 H1A PGR E 1 3.234 2.572 1.448 1.00 0.00 H +HETATM 190 H1B PGR E 1 2.390 2.447 3.033 1.00 0.00 H +HETATM 191 C32 PGR E 1 4.117 3.712 3.096 1.00 0.00 C +HETATM 192 H2A PGR E 1 4.829 2.883 3.182 1.00 0.00 H +HETATM 193 O35 PGR E 1 3.684 4.122 4.345 1.00 0.00 O +HETATM 194 HO5A PGR E 1 3.169 4.880 4.062 1.00 0.00 H +HETATM 195 C33 PGR E 1 4.713 4.909 2.279 1.00 0.00 C +HETATM 196 H3A PGR E 1 5.742 5.100 2.546 1.00 0.00 H +HETATM 197 H3B PGR E 1 4.776 4.628 1.273 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.866 6.148 0.843 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.870 4.023 -0.167 1.00 0.00 O +HETATM 200 O21 PGR E 1 1.285 5.924 -2.332 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.255 5.481 -3.149 1.00 0.00 C +HETATM 202 O22 PGR E 1 1.997 5.061 -4.270 1.00 0.00 O +HETATM 203 O36 PGR E 1 4.055 6.234 2.478 1.00 0.00 O +HETATM 204 HO6A PGR E 1 3.320 6.304 1.839 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 5.513 3.746 1.217 1.00 0.00 C -HETATM 207 H2R OL F 1 6.225 4.331 0.649 1.00 0.00 H -HETATM 208 H2S OL F 1 5.211 4.201 2.170 1.00 0.00 H -HETATM 209 C13 OL F 1 5.576 2.151 1.237 1.00 0.00 C -HETATM 210 H3R OL F 1 5.044 1.860 0.381 1.00 0.00 H -HETATM 211 H3S OL F 1 6.644 2.058 1.104 1.00 0.00 H -HETATM 212 C14 OL F 1 5.078 1.316 2.428 1.00 0.00 C -HETATM 213 H4R OL F 1 5.811 1.158 3.157 1.00 0.00 H -HETATM 214 H4S OL F 1 4.005 1.748 2.883 1.00 0.00 H -HETATM 215 C15 OL F 1 4.536 0.055 2.161 1.00 0.00 C -HETATM 216 H5R OL F 1 5.137 -0.360 1.431 1.00 0.00 H -HETATM 217 H5S OL F 1 4.466 -0.488 3.154 1.00 0.00 H -HETATM 218 C16 OL F 1 3.284 -0.002 1.442 1.00 0.00 C -HETATM 219 H6R OL F 1 3.519 0.600 0.518 1.00 0.00 H -HETATM 220 H6S OL F 1 2.605 0.653 1.985 1.00 0.00 H -HETATM 221 C17 OL F 1 2.647 -1.280 0.987 1.00 0.00 C -HETATM 222 H7R OL F 1 3.276 -2.127 1.128 1.00 0.00 H -HETATM 223 H7S OL F 1 1.665 -1.353 1.488 1.00 0.00 H -HETATM 224 C18 OL F 1 1.912 -1.089 -0.377 1.00 0.00 C -HETATM 225 H8R OL F 1 1.383 -2.087 -0.393 1.00 0.00 H -HETATM 226 H8S OL F 1 1.195 -0.384 -0.167 1.00 0.00 H -HETATM 227 C19 OL F 1 2.753 -0.816 -1.588 1.00 0.00 C -HETATM 228 H9R OL F 1 3.395 0.039 -1.716 1.00 0.00 H -HETATM 229 C110 OL F 1 2.948 -1.612 -2.649 1.00 0.00 C -HETATM 230 H10R OL F 1 2.086 -2.322 -2.638 1.00 0.00 H -HETATM 231 C111 OL F 1 3.616 -1.368 -3.921 1.00 0.00 C -HETATM 232 H11R OL F 1 3.999 -2.366 -4.212 1.00 0.00 H -HETATM 233 H11S OL F 1 4.504 -0.763 -3.850 1.00 0.00 H -HETATM 234 C112 OL F 1 2.579 -0.782 -5.035 1.00 0.00 C -HETATM 235 H12R OL F 1 2.215 -1.588 -5.619 1.00 0.00 H -HETATM 236 H12S OL F 1 1.802 -0.320 -4.554 1.00 0.00 H -HETATM 237 C113 OL F 1 3.207 0.513 -5.702 1.00 0.00 C -HETATM 238 H13R OL F 1 4.267 0.436 -5.804 1.00 0.00 H -HETATM 239 H13S OL F 1 2.838 0.840 -6.690 1.00 0.00 H -HETATM 240 C114 OL F 1 2.967 1.824 -5.022 1.00 0.00 C -HETATM 241 H14R OL F 1 3.298 2.431 -5.737 1.00 0.00 H -HETATM 242 H14S OL F 1 1.939 1.669 -4.688 1.00 0.00 H -HETATM 243 C115 OL F 1 3.796 2.351 -3.887 1.00 0.00 C -HETATM 244 H15R OL F 1 4.800 2.496 -4.279 1.00 0.00 H -HETATM 245 H15S OL F 1 3.666 1.911 -3.056 1.00 0.00 H -HETATM 246 C116 OL F 1 3.603 3.754 -3.490 1.00 0.00 C -HETATM 247 H16R OL F 1 2.595 3.687 -3.173 1.00 0.00 H -HETATM 248 H16S OL F 1 4.209 3.933 -2.610 1.00 0.00 H -HETATM 249 C117 OL F 1 3.689 5.140 -4.330 1.00 0.00 C -HETATM 250 H17R OL F 1 4.628 4.966 -4.947 1.00 0.00 H -HETATM 251 H17S OL F 1 2.938 4.943 -5.069 1.00 0.00 H -HETATM 252 C118 OL F 1 3.615 6.368 -3.610 1.00 0.00 C -HETATM 253 H18R OL F 1 3.539 7.300 -4.133 1.00 0.00 H -HETATM 254 H18S OL F 1 2.821 6.202 -2.874 1.00 0.00 H -HETATM 255 H18T OL F 1 4.567 6.320 -2.953 1.00 0.00 H +HETATM 206 C12 OL F 1 3.667 5.702 -2.801 1.00 0.00 C +HETATM 207 H2R OL F 1 4.008 6.554 -3.272 1.00 0.00 H +HETATM 208 H2S OL F 1 3.729 5.843 -1.632 1.00 0.00 H +HETATM 209 C13 OL F 1 4.511 4.444 -3.026 1.00 0.00 C +HETATM 210 H3R OL F 1 4.025 3.649 -2.433 1.00 0.00 H +HETATM 211 H3S OL F 1 4.566 4.167 -4.067 1.00 0.00 H +HETATM 212 C14 OL F 1 5.986 4.385 -2.444 1.00 0.00 C +HETATM 213 H4R OL F 1 6.474 5.045 -3.151 1.00 0.00 H +HETATM 214 H4S OL F 1 6.032 4.787 -1.425 1.00 0.00 H +HETATM 215 C15 OL F 1 6.667 3.075 -2.401 1.00 0.00 C +HETATM 216 H5R OL F 1 7.646 3.199 -1.977 1.00 0.00 H +HETATM 217 H5S OL F 1 6.719 2.641 -3.391 1.00 0.00 H +HETATM 218 C16 OL F 1 6.050 2.054 -1.441 1.00 0.00 C +HETATM 219 H6R OL F 1 5.938 2.476 -0.435 1.00 0.00 H +HETATM 220 H6S OL F 1 4.997 1.823 -1.760 1.00 0.00 H +HETATM 221 C17 OL F 1 6.946 0.773 -1.348 1.00 0.00 C +HETATM 222 H7R OL F 1 6.912 0.363 -2.392 1.00 0.00 H +HETATM 223 H7S OL F 1 7.961 0.953 -1.136 1.00 0.00 H +HETATM 224 C18 OL F 1 6.337 -0.247 -0.445 1.00 0.00 C +HETATM 225 H8R OL F 1 6.206 0.128 0.605 1.00 0.00 H +HETATM 226 H8S OL F 1 5.370 -0.561 -0.803 1.00 0.00 H +HETATM 227 C19 OL F 1 7.200 -1.503 -0.419 1.00 0.00 C +HETATM 228 H9R OL F 1 8.289 -1.317 -0.342 1.00 0.00 H +HETATM 229 C110 OL F 1 6.826 -2.734 -0.571 1.00 0.00 C +HETATM 230 H10R OL F 1 7.581 -3.564 -0.446 1.00 0.00 H +HETATM 231 C111 OL F 1 5.423 -3.246 -0.640 1.00 0.00 C +HETATM 232 H11R OL F 1 5.410 -4.184 -0.073 1.00 0.00 H +HETATM 233 H11S OL F 1 4.746 -2.614 -0.089 1.00 0.00 H +HETATM 234 C112 OL F 1 4.859 -3.381 -2.091 1.00 0.00 C +HETATM 235 H12R OL F 1 4.850 -2.378 -2.590 1.00 0.00 H +HETATM 236 H12S OL F 1 5.542 -4.106 -2.530 1.00 0.00 H +HETATM 237 C113 OL F 1 3.370 -3.909 -2.211 1.00 0.00 C +HETATM 238 H13R OL F 1 2.583 -3.133 -2.056 1.00 0.00 H +HETATM 239 H13S OL F 1 3.271 -4.216 -3.280 1.00 0.00 H +HETATM 240 C114 OL F 1 3.105 -5.185 -1.393 1.00 0.00 C +HETATM 241 H14R OL F 1 3.870 -6.022 -1.558 1.00 0.00 H +HETATM 242 H14S OL F 1 3.241 -4.881 -0.353 1.00 0.00 H +HETATM 243 C115 OL F 1 1.821 -5.895 -1.635 1.00 0.00 C +HETATM 244 H15R OL F 1 1.725 -6.344 -2.609 1.00 0.00 H +HETATM 245 H15S OL F 1 1.723 -6.716 -0.945 1.00 0.00 H +HETATM 246 C116 OL F 1 0.601 -5.127 -1.359 1.00 0.00 C +HETATM 247 H16R OL F 1 0.598 -4.800 -0.344 1.00 0.00 H +HETATM 248 H16S OL F 1 0.767 -4.218 -1.944 1.00 0.00 H +HETATM 249 C117 OL F 1 -0.676 -5.743 -1.827 1.00 0.00 C +HETATM 250 H17R OL F 1 -1.381 -4.940 -1.987 1.00 0.00 H +HETATM 251 H17S OL F 1 -0.608 -5.955 -2.894 1.00 0.00 H +HETATM 252 C118 OL F 1 -1.201 -6.915 -1.104 1.00 0.00 C +HETATM 253 H18R OL F 1 -2.112 -7.292 -1.507 1.00 0.00 H +HETATM 254 H18S OL F 1 -1.454 -6.658 -0.092 1.00 0.00 H +HETATM 255 H18T OL F 1 -0.346 -7.649 -0.937 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 3 -HETATM 1 H14T MY A 1 0.324 0.641 6.692 1.00 0.00 H -HETATM 2 C114 MY A 1 0.800 -0.254 6.163 1.00 0.00 C -HETATM 3 H14R MY A 1 0.311 -0.371 5.154 1.00 0.00 H -HETATM 4 H14S MY A 1 0.465 -1.151 6.632 1.00 0.00 H -HETATM 5 C113 MY A 1 2.279 -0.089 6.040 1.00 0.00 C -HETATM 6 H13R MY A 1 2.648 0.498 6.907 1.00 0.00 H -HETATM 7 H13S MY A 1 2.601 0.461 5.180 1.00 0.00 H -HETATM 8 C112 MY A 1 2.870 -1.539 6.057 1.00 0.00 C -HETATM 9 H12R MY A 1 2.309 -2.200 6.693 1.00 0.00 H -HETATM 10 H12S MY A 1 3.860 -1.458 6.510 1.00 0.00 H -HETATM 11 C111 MY A 1 2.928 -2.169 4.681 1.00 0.00 C -HETATM 12 H11R MY A 1 3.989 -2.306 4.528 1.00 0.00 H -HETATM 13 H11S MY A 1 2.462 -1.560 3.899 1.00 0.00 H -HETATM 14 C110 MY A 1 2.177 -3.394 4.556 1.00 0.00 C -HETATM 15 H10R MY A 1 1.184 -3.101 4.680 1.00 0.00 H -HETATM 16 H10S MY A 1 2.379 -3.975 5.439 1.00 0.00 H -HETATM 17 C19 MY A 1 2.494 -4.212 3.291 1.00 0.00 C -HETATM 18 H9R MY A 1 3.634 -4.332 3.211 1.00 0.00 H -HETATM 19 H9S MY A 1 2.472 -3.497 2.424 1.00 0.00 H -HETATM 20 C18 MY A 1 1.814 -5.621 3.313 1.00 0.00 C -HETATM 21 H8R MY A 1 2.007 -6.227 4.215 1.00 0.00 H -HETATM 22 H8S MY A 1 2.365 -6.244 2.507 1.00 0.00 H -HETATM 23 C17 MY A 1 0.454 -5.673 2.673 1.00 0.00 C -HETATM 24 H7R MY A 1 0.543 -6.720 2.343 1.00 0.00 H -HETATM 25 H7S MY A 1 0.475 -4.921 1.778 1.00 0.00 H -HETATM 26 C16 MY A 1 -0.807 -5.557 3.485 1.00 0.00 C -HETATM 27 H6R MY A 1 -0.847 -4.452 3.746 1.00 0.00 H -HETATM 28 H6S MY A 1 -0.690 -6.164 4.440 1.00 0.00 H -HETATM 29 C15 MY A 1 -2.037 -6.061 2.567 1.00 0.00 C -HETATM 30 H5R MY A 1 -2.163 -5.547 1.643 1.00 0.00 H -HETATM 31 H5S MY A 1 -1.872 -7.076 2.248 1.00 0.00 H -HETATM 32 C14 MY A 1 -3.447 -6.026 3.281 1.00 0.00 C -HETATM 33 H4R MY A 1 -4.122 -6.798 2.801 1.00 0.00 H -HETATM 34 H4S MY A 1 -3.440 -6.392 4.255 1.00 0.00 H -HETATM 35 C13 MY A 1 -4.165 -4.744 3.261 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.222 -4.773 3.571 1.00 0.00 H -HETATM 37 H3S MY A 1 -4.024 -4.320 2.266 1.00 0.00 H -HETATM 38 C12 MY A 1 -3.668 -3.889 4.379 1.00 0.00 C -HETATM 39 H2R MY A 1 -2.586 -3.760 4.539 1.00 0.00 H -HETATM 40 H2S MY A 1 -4.328 -4.040 5.254 1.00 0.00 H +HETATM 1 H14T MY A 1 -5.882 3.632 -5.077 1.00 0.00 H +HETATM 2 C114 MY A 1 -5.613 2.892 -4.309 1.00 0.00 C +HETATM 3 H14R MY A 1 -5.497 1.985 -4.872 1.00 0.00 H +HETATM 4 H14S MY A 1 -6.444 2.628 -3.583 1.00 0.00 H +HETATM 5 C113 MY A 1 -4.228 3.075 -3.710 1.00 0.00 C +HETATM 6 H13R MY A 1 -4.304 3.866 -3.006 1.00 0.00 H +HETATM 7 H13S MY A 1 -3.484 3.356 -4.466 1.00 0.00 H +HETATM 8 C112 MY A 1 -3.577 1.911 -2.948 1.00 0.00 C +HETATM 9 H12R MY A 1 -2.568 2.224 -2.672 1.00 0.00 H +HETATM 10 H12S MY A 1 -4.176 1.955 -2.014 1.00 0.00 H +HETATM 11 C111 MY A 1 -3.596 0.473 -3.510 1.00 0.00 C +HETATM 12 H11R MY A 1 -2.977 0.497 -4.352 1.00 0.00 H +HETATM 13 H11S MY A 1 -4.574 0.193 -3.832 1.00 0.00 H +HETATM 14 C110 MY A 1 -3.096 -0.509 -2.488 1.00 0.00 C +HETATM 15 H10R MY A 1 -2.288 -0.065 -1.938 1.00 0.00 H +HETATM 16 H10S MY A 1 -3.871 -0.506 -1.708 1.00 0.00 H +HETATM 17 C19 MY A 1 -2.764 -1.885 -3.100 1.00 0.00 C +HETATM 18 H9R MY A 1 -2.605 -2.483 -2.198 1.00 0.00 H +HETATM 19 H9S MY A 1 -1.859 -1.827 -3.700 1.00 0.00 H +HETATM 20 C18 MY A 1 -3.862 -2.636 -3.902 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.583 -2.815 -4.897 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.820 -2.182 -3.982 1.00 0.00 H +HETATM 23 C17 MY A 1 -4.282 -3.970 -3.357 1.00 0.00 C +HETATM 24 H7R MY A 1 -4.857 -4.526 -4.110 1.00 0.00 H +HETATM 25 H7S MY A 1 -3.281 -4.490 -3.276 1.00 0.00 H +HETATM 26 C16 MY A 1 -4.759 -4.194 -2.001 1.00 0.00 C +HETATM 27 H6R MY A 1 -3.949 -4.634 -1.489 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.514 -5.052 -2.036 1.00 0.00 H +HETATM 29 C15 MY A 1 -5.298 -3.067 -1.084 1.00 0.00 C +HETATM 30 H5R MY A 1 -4.556 -2.331 -0.990 1.00 0.00 H +HETATM 31 H5S MY A 1 -5.395 -3.500 -0.100 1.00 0.00 H +HETATM 32 C14 MY A 1 -6.553 -2.382 -1.447 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.447 -3.026 -1.488 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.403 -2.009 -2.509 1.00 0.00 H +HETATM 35 C13 MY A 1 -6.899 -1.296 -0.374 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.003 -0.830 -0.008 1.00 0.00 H +HETATM 37 H3S MY A 1 -7.295 -1.797 0.489 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.787 -0.118 -0.946 1.00 0.00 C +HETATM 39 H2R MY A 1 -7.751 0.000 -2.038 1.00 0.00 H +HETATM 40 H2S MY A 1 -8.867 -0.210 -0.820 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -4.078 -2.477 4.100 1.00 0.00 C -HETATM 43 O12 PGR B 1 -5.224 -2.028 4.084 1.00 0.00 O -HETATM 44 O11 PGR B 1 -2.985 -1.698 4.031 1.00 0.00 O -HETATM 45 C1 PGR B 1 -3.242 -0.298 3.799 1.00 0.00 C -HETATM 46 HR PGR B 1 -3.790 -0.140 2.885 1.00 0.00 H -HETATM 47 HS PGR B 1 -3.878 0.118 4.520 1.00 0.00 H -HETATM 48 C2 PGR B 1 -1.870 0.451 3.646 1.00 0.00 C -HETATM 49 HX PGR B 1 -1.366 0.598 4.634 1.00 0.00 H -HETATM 50 C3 PGR B 1 -1.096 -0.363 2.657 1.00 0.00 C -HETATM 51 HA PGR B 1 -0.819 -1.341 3.100 1.00 0.00 H -HETATM 52 HB PGR B 1 -0.063 0.157 2.645 1.00 0.00 H -HETATM 53 O31 PGR B 1 -1.745 -0.542 1.389 1.00 0.00 O -HETATM 54 P31 PGR B 1 -1.848 -1.963 0.683 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.294 -2.455 1.016 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.353 -1.672 0.617 1.00 0.00 C -HETATM 57 H1A PGR B 1 -4.110 -0.661 0.264 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.057 -1.596 1.445 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.914 -2.264 -0.744 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.921 -3.339 -0.823 1.00 0.00 H -HETATM 61 O35 PGR B 1 -4.121 -1.741 -1.770 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -3.151 -1.833 -1.511 1.00 0.00 H -HETATM 63 C33 PGR B 1 -6.425 -1.820 -0.991 1.00 0.00 C -HETATM 64 H3A PGR B 1 -7.278 -2.340 -0.461 1.00 0.00 H -HETATM 65 H3B PGR B 1 -6.377 -0.745 -0.756 1.00 0.00 H -HETATM 66 O33 PGR B 1 -0.980 -2.951 1.339 1.00 0.00 O -HETATM 67 O34 PGR B 1 -1.753 -1.792 -0.718 1.00 0.00 O -HETATM 68 O21 PGR B 1 -2.078 1.855 3.199 1.00 0.00 O -HETATM 69 C21 PGR B 1 -2.731 2.671 4.072 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.997 2.270 5.167 1.00 0.00 O -HETATM 71 O36 PGR B 1 -6.669 -1.831 -2.355 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -5.677 -1.686 -2.623 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.572 1.197 -0.271 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.480 1.831 0.308 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.320 1.718 -0.351 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.947 2.711 0.661 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.286 2.341 1.632 1.00 0.00 H +HETATM 47 HS PGR B 1 -6.513 3.571 0.653 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.407 2.978 0.525 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.224 3.221 -0.475 1.00 0.00 H +HETATM 50 C3 PGR B 1 -3.550 1.797 0.888 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.487 2.123 0.869 1.00 0.00 H +HETATM 52 HB PGR B 1 -3.692 0.948 0.268 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.861 1.431 2.148 1.00 0.00 O +HETATM 54 P31 PGR B 1 -4.742 0.113 2.472 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.122 -0.359 3.889 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.497 0.211 5.159 1.00 0.00 C +HETATM 57 H1A PGR B 1 -5.589 0.227 5.210 1.00 0.00 H +HETATM 58 H1B PGR B 1 -4.045 1.194 5.282 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.140 -0.744 6.329 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.772 -0.465 7.125 1.00 0.00 H +HETATM 61 O35 PGR B 1 -2.826 -0.379 6.746 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.171 -0.770 6.170 1.00 0.00 H +HETATM 63 C33 PGR B 1 -4.068 -2.261 5.972 1.00 0.00 C +HETATM 64 H3A PGR B 1 -3.768 -2.812 6.855 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.916 -2.630 5.475 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.286 -0.982 1.570 1.00 0.00 O +HETATM 67 O34 PGR B 1 -6.164 0.427 2.526 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.924 4.150 1.270 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.982 4.893 0.683 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.852 5.026 -0.508 1.00 0.00 O +HETATM 71 O36 PGR B 1 -2.906 -2.379 5.145 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -3.149 -1.888 4.280 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -1.100 7.639 -1.845 1.00 0.00 C -HETATM 75 H16R PA C 1 -0.384 7.850 -1.038 1.00 0.00 H -HETATM 76 H16S PA C 1 -1.175 8.627 -2.433 1.00 0.00 H -HETATM 77 H16T PA C 1 -2.039 7.588 -1.259 1.00 0.00 H -HETATM 78 C115 PA C 1 -0.590 6.573 -2.773 1.00 0.00 C -HETATM 79 H15R PA C 1 0.169 6.886 -3.440 1.00 0.00 H -HETATM 80 H15S PA C 1 -0.122 5.868 -2.113 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.631 5.931 -3.693 1.00 0.00 C -HETATM 82 H14R PA C 1 -2.680 5.908 -3.332 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.474 4.828 -3.703 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.558 6.246 -5.247 1.00 0.00 C -HETATM 85 H13R PA C 1 -1.954 7.348 -5.260 1.00 0.00 H -HETATM 86 H13S PA C 1 -0.523 6.149 -5.688 1.00 0.00 H -HETATM 87 C112 PA C 1 -2.556 5.308 -5.953 1.00 0.00 C -HETATM 88 H12R PA C 1 -2.550 5.470 -7.117 1.00 0.00 H -HETATM 89 H12S PA C 1 -2.187 4.323 -5.900 1.00 0.00 H -HETATM 90 C111 PA C 1 -4.037 5.253 -5.428 1.00 0.00 C -HETATM 91 H11R PA C 1 -4.607 5.626 -6.267 1.00 0.00 H -HETATM 92 H11S PA C 1 -4.269 6.074 -4.729 1.00 0.00 H -HETATM 93 C110 PA C 1 -4.434 3.850 -4.903 1.00 0.00 C -HETATM 94 H10R PA C 1 -3.927 2.959 -5.313 1.00 0.00 H -HETATM 95 H10S PA C 1 -5.435 3.487 -5.210 1.00 0.00 H -HETATM 96 C19 PA C 1 -4.288 3.751 -3.470 1.00 0.00 C -HETATM 97 H9R PA C 1 -3.269 3.802 -3.144 1.00 0.00 H -HETATM 98 H9S PA C 1 -4.649 4.588 -2.838 1.00 0.00 H -HETATM 99 C18 PA C 1 -4.749 2.412 -2.932 1.00 0.00 C -HETATM 100 H8R PA C 1 -4.152 1.567 -3.543 1.00 0.00 H -HETATM 101 H8S PA C 1 -5.741 2.254 -3.188 1.00 0.00 H -HETATM 102 C17 PA C 1 -4.675 2.288 -1.430 1.00 0.00 C -HETATM 103 H7R PA C 1 -5.163 1.357 -1.270 1.00 0.00 H -HETATM 104 H7S PA C 1 -5.202 3.095 -0.913 1.00 0.00 H -HETATM 105 C16 PA C 1 -3.187 2.071 -1.006 1.00 0.00 C -HETATM 106 H6R PA C 1 -2.842 1.130 -1.354 1.00 0.00 H -HETATM 107 H6S PA C 1 -2.613 2.725 -1.586 1.00 0.00 H -HETATM 108 C15 PA C 1 -2.962 2.332 0.450 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.980 2.042 0.656 1.00 0.00 H -HETATM 110 H5S PA C 1 -3.548 1.581 1.012 1.00 0.00 H -HETATM 111 C14 PA C 1 -3.370 3.749 0.935 1.00 0.00 C -HETATM 112 H4R PA C 1 -4.404 3.848 1.397 1.00 0.00 H -HETATM 113 H4S PA C 1 -3.315 4.481 0.175 1.00 0.00 H -HETATM 114 C13 PA C 1 -2.506 4.264 2.102 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.388 5.387 2.028 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.587 3.921 1.953 1.00 0.00 H -HETATM 117 C12 PA C 1 -3.136 3.955 3.422 1.00 0.00 C -HETATM 118 H2R PA C 1 -4.162 3.908 3.384 1.00 0.00 H -HETATM 119 H2S PA C 1 -2.893 4.891 3.985 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.022 -5.951 3.462 1.00 0.00 C +HETATM 75 H16R PA C 1 -3.892 -6.373 3.883 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.371 -5.574 4.230 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.489 -6.741 2.948 1.00 0.00 H +HETATM 78 C115 PA C 1 -3.235 -4.936 2.412 1.00 0.00 C +HETATM 79 H15R PA C 1 -3.897 -4.227 2.856 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.810 -5.276 1.504 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.959 -4.299 1.889 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.587 -3.648 2.736 1.00 0.00 H +HETATM 83 H14S PA C 1 -1.191 -5.060 1.789 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.058 -3.390 0.652 1.00 0.00 C +HETATM 85 H13R PA C 1 -2.189 -3.959 -0.289 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.980 -2.773 0.802 1.00 0.00 H +HETATM 87 C112 PA C 1 -0.832 -2.496 0.423 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.661 -2.196 -0.628 1.00 0.00 H +HETATM 89 H12S PA C 1 0.011 -3.101 0.715 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.950 -1.094 1.026 1.00 0.00 C +HETATM 91 H11R PA C 1 -1.795 -0.557 0.620 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.128 -0.492 0.641 1.00 0.00 H +HETATM 93 C110 PA C 1 -0.890 -1.065 2.522 1.00 0.00 C +HETATM 94 H10R PA C 1 -1.905 -1.446 2.795 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.060 -1.554 2.949 1.00 0.00 H +HETATM 96 C19 PA C 1 -0.662 0.378 3.047 1.00 0.00 C +HETATM 97 H9R PA C 1 -1.575 0.857 2.768 1.00 0.00 H +HETATM 98 H9S PA C 1 0.194 0.762 2.530 1.00 0.00 H +HETATM 99 C18 PA C 1 -0.476 0.523 4.567 1.00 0.00 C +HETATM 100 H8R PA C 1 -0.981 -0.335 5.042 1.00 0.00 H +HETATM 101 H8S PA C 1 0.562 0.260 4.834 1.00 0.00 H +HETATM 102 C17 PA C 1 -0.854 1.899 5.103 1.00 0.00 C +HETATM 103 H7R PA C 1 -0.779 1.962 6.188 1.00 0.00 H +HETATM 104 H7S PA C 1 -1.903 2.054 4.967 1.00 0.00 H +HETATM 105 C16 PA C 1 0.046 3.055 4.627 1.00 0.00 C +HETATM 106 H6R PA C 1 0.948 2.720 5.028 1.00 0.00 H +HETATM 107 H6S PA C 1 0.097 3.051 3.596 1.00 0.00 H +HETATM 108 C15 PA C 1 -0.407 4.459 5.103 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.269 4.211 5.738 1.00 0.00 H +HETATM 110 H5S PA C 1 0.435 4.873 5.625 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.750 5.356 3.954 1.00 0.00 C +HETATM 112 H4R PA C 1 0.108 5.507 3.311 1.00 0.00 H +HETATM 113 H4S PA C 1 -1.013 6.330 4.318 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.836 4.819 2.984 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.727 4.720 3.529 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.719 3.817 2.625 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.172 5.628 1.758 1.00 0.00 C +HETATM 118 H2R PA C 1 -2.710 6.465 2.067 1.00 0.00 H +HETATM 119 H2S PA C 1 -1.290 5.948 1.251 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 7.536 -1.558 1.017 1.00 0.00 C -HETATM 122 H18R ST D 1 8.365 -2.135 1.388 1.00 0.00 H -HETATM 123 H18S ST D 1 7.413 -0.833 1.900 1.00 0.00 H -HETATM 124 H18T ST D 1 7.860 -0.881 0.116 1.00 0.00 H -HETATM 125 C117 ST D 1 6.370 -2.458 0.904 1.00 0.00 C -HETATM 126 H17R ST D 1 5.546 -1.926 0.378 1.00 0.00 H -HETATM 127 H17S ST D 1 5.921 -2.710 1.875 1.00 0.00 H -HETATM 128 C116 ST D 1 6.624 -3.780 0.163 1.00 0.00 C -HETATM 129 H16R ST D 1 7.270 -4.335 0.817 1.00 0.00 H -HETATM 130 H16S ST D 1 7.142 -3.668 -0.836 1.00 0.00 H -HETATM 131 C115 ST D 1 5.319 -4.584 -0.139 1.00 0.00 C -HETATM 132 H15R ST D 1 4.630 -4.362 0.652 1.00 0.00 H -HETATM 133 H15S ST D 1 5.559 -5.657 -0.143 1.00 0.00 H -HETATM 134 C114 ST D 1 4.655 -4.227 -1.435 1.00 0.00 C -HETATM 135 H14R ST D 1 5.260 -4.351 -2.280 1.00 0.00 H -HETATM 136 H14S ST D 1 4.497 -3.132 -1.440 1.00 0.00 H -HETATM 137 C113 ST D 1 3.352 -5.031 -1.603 1.00 0.00 C -HETATM 138 H13R ST D 1 2.879 -4.330 -2.277 1.00 0.00 H -HETATM 139 H13S ST D 1 3.566 -5.903 -2.075 1.00 0.00 H -HETATM 140 C112 ST D 1 2.507 -5.429 -0.474 1.00 0.00 C -HETATM 141 H12R ST D 1 2.303 -4.666 0.281 1.00 0.00 H -HETATM 142 H12S ST D 1 3.002 -6.237 0.084 1.00 0.00 H -HETATM 143 C111 ST D 1 1.256 -6.131 -0.957 1.00 0.00 C -HETATM 144 H11R ST D 1 0.803 -6.697 -0.100 1.00 0.00 H -HETATM 145 H11S ST D 1 1.267 -6.905 -1.749 1.00 0.00 H -HETATM 146 C110 ST D 1 0.241 -5.094 -1.404 1.00 0.00 C -HETATM 147 H10R ST D 1 0.433 -4.069 -1.108 1.00 0.00 H -HETATM 148 H10S ST D 1 -0.772 -5.207 -1.028 1.00 0.00 H -HETATM 149 C19 ST D 1 0.067 -4.914 -2.940 1.00 0.00 C -HETATM 150 H9R ST D 1 -0.273 -5.938 -3.312 1.00 0.00 H -HETATM 151 H9S ST D 1 1.039 -4.725 -3.321 1.00 0.00 H -HETATM 152 C18 ST D 1 -0.895 -3.768 -3.296 1.00 0.00 C -HETATM 153 H8R ST D 1 -0.542 -2.810 -2.854 1.00 0.00 H -HETATM 154 H8S ST D 1 -1.703 -4.063 -2.647 1.00 0.00 H -HETATM 155 C17 ST D 1 -1.280 -3.583 -4.737 1.00 0.00 C -HETATM 156 H7R ST D 1 -1.691 -4.557 -5.046 1.00 0.00 H -HETATM 157 H7S ST D 1 -0.477 -3.478 -5.424 1.00 0.00 H -HETATM 158 C16 ST D 1 -2.332 -2.318 -5.028 1.00 0.00 C -HETATM 159 H6R ST D 1 -2.827 -2.538 -5.874 1.00 0.00 H -HETATM 160 H6S ST D 1 -3.123 -2.229 -4.285 1.00 0.00 H -HETATM 161 C15 ST D 1 -1.600 -0.896 -5.242 1.00 0.00 C -HETATM 162 H5R ST D 1 -2.039 -0.265 -6.002 1.00 0.00 H -HETATM 163 H5S ST D 1 -0.602 -1.147 -5.701 1.00 0.00 H -HETATM 164 C14 ST D 1 -1.602 -0.198 -3.882 1.00 0.00 C -HETATM 165 H4R ST D 1 -2.581 -0.139 -3.559 1.00 0.00 H -HETATM 166 H4S ST D 1 -1.063 -0.870 -3.191 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.787 1.086 -3.829 1.00 0.00 C -HETATM 168 H3R ST D 1 -1.557 1.956 -3.845 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.147 1.377 -4.687 1.00 0.00 H -HETATM 170 C12 ST D 1 0.117 1.252 -2.605 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.356 1.062 -1.676 1.00 0.00 H -HETATM 172 H2S ST D 1 0.922 0.493 -2.691 1.00 0.00 H +HETATM 121 C118 ST D 1 1.669 -7.088 3.550 1.00 0.00 C +HETATM 122 H18R ST D 1 1.413 -7.348 2.600 1.00 0.00 H +HETATM 123 H18S ST D 1 0.747 -6.855 4.081 1.00 0.00 H +HETATM 124 H18T ST D 1 2.006 -7.997 4.024 1.00 0.00 H +HETATM 125 C117 ST D 1 2.823 -5.998 3.482 1.00 0.00 C +HETATM 126 H17R ST D 1 3.620 -6.320 2.813 1.00 0.00 H +HETATM 127 H17S ST D 1 3.222 -5.661 4.454 1.00 0.00 H +HETATM 128 C116 ST D 1 2.344 -4.610 2.978 1.00 0.00 C +HETATM 129 H16R ST D 1 1.637 -4.186 3.694 1.00 0.00 H +HETATM 130 H16S ST D 1 1.800 -4.706 2.056 1.00 0.00 H +HETATM 131 C115 ST D 1 3.414 -3.523 2.688 1.00 0.00 C +HETATM 132 H15R ST D 1 3.964 -3.331 3.552 1.00 0.00 H +HETATM 133 H15S ST D 1 4.191 -3.994 2.086 1.00 0.00 H +HETATM 134 C114 ST D 1 2.886 -2.275 2.120 1.00 0.00 C +HETATM 135 H14R ST D 1 2.035 -1.943 2.621 1.00 0.00 H +HETATM 136 H14S ST D 1 2.509 -2.649 1.175 1.00 0.00 H +HETATM 137 C113 ST D 1 3.875 -1.186 1.977 1.00 0.00 C +HETATM 138 H13R ST D 1 4.830 -1.508 1.521 1.00 0.00 H +HETATM 139 H13S ST D 1 4.179 -0.814 2.930 1.00 0.00 H +HETATM 140 C112 ST D 1 3.404 0.044 1.117 1.00 0.00 C +HETATM 141 H12R ST D 1 4.216 0.667 1.058 1.00 0.00 H +HETATM 142 H12S ST D 1 2.769 0.604 1.713 1.00 0.00 H +HETATM 143 C111 ST D 1 2.609 -0.286 -0.103 1.00 0.00 C +HETATM 144 H11R ST D 1 1.774 -0.917 0.125 1.00 0.00 H +HETATM 145 H11S ST D 1 3.197 -0.798 -0.848 1.00 0.00 H +HETATM 146 C110 ST D 1 2.106 0.970 -0.849 1.00 0.00 C +HETATM 147 H10R ST D 1 1.585 1.592 -0.079 1.00 0.00 H +HETATM 148 H10S ST D 1 2.919 1.553 -1.258 1.00 0.00 H +HETATM 149 C19 ST D 1 1.027 0.734 -1.936 1.00 0.00 C +HETATM 150 H9R ST D 1 0.900 1.666 -2.503 1.00 0.00 H +HETATM 151 H9S ST D 1 0.135 0.580 -1.341 1.00 0.00 H +HETATM 152 C18 ST D 1 1.304 -0.429 -2.937 1.00 0.00 C +HETATM 153 H8R ST D 1 0.333 -0.542 -3.575 1.00 0.00 H +HETATM 154 H8S ST D 1 1.361 -1.381 -2.316 1.00 0.00 H +HETATM 155 C17 ST D 1 2.613 -0.310 -3.705 1.00 0.00 C +HETATM 156 H7R ST D 1 3.450 -0.551 -2.979 1.00 0.00 H +HETATM 157 H7S ST D 1 2.641 -1.214 -4.356 1.00 0.00 H +HETATM 158 C16 ST D 1 2.995 1.045 -4.298 1.00 0.00 C +HETATM 159 H6R ST D 1 3.266 1.785 -3.553 1.00 0.00 H +HETATM 160 H6S ST D 1 3.930 0.903 -4.917 1.00 0.00 H +HETATM 161 C15 ST D 1 1.928 1.696 -5.093 1.00 0.00 C +HETATM 162 H5R ST D 1 1.255 2.312 -4.437 1.00 0.00 H +HETATM 163 H5S ST D 1 2.484 2.405 -5.735 1.00 0.00 H +HETATM 164 C14 ST D 1 1.146 0.829 -6.116 1.00 0.00 C +HETATM 165 H4R ST D 1 1.725 0.690 -6.985 1.00 0.00 H +HETATM 166 H4S ST D 1 0.890 -0.196 -5.833 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.120 1.535 -6.680 1.00 0.00 C +HETATM 168 H3R ST D 1 0.253 2.403 -7.272 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.588 0.793 -7.331 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.983 2.091 -5.574 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.823 1.455 -4.677 1.00 0.00 H +HETATM 172 H2S ST D 1 -2.057 1.991 -5.761 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 0.722 2.576 -2.400 1.00 0.00 C -HETATM 175 O12 PGR E 1 0.598 3.495 -3.165 1.00 0.00 O -HETATM 176 O11 PGR E 1 1.020 2.785 -1.093 1.00 0.00 O -HETATM 177 C1 PGR E 1 1.152 4.052 -0.474 1.00 0.00 C -HETATM 178 HR PGR E 1 1.936 4.540 -1.003 1.00 0.00 H -HETATM 179 HS PGR E 1 0.278 4.637 -0.540 1.00 0.00 H -HETATM 180 C2 PGR E 1 1.521 3.803 1.027 1.00 0.00 C -HETATM 181 HX PGR E 1 0.832 3.043 1.516 1.00 0.00 H -HETATM 182 C3 PGR E 1 1.387 5.169 1.822 1.00 0.00 C -HETATM 183 HA PGR E 1 0.390 5.434 1.590 1.00 0.00 H -HETATM 184 HB PGR E 1 2.095 5.962 1.443 1.00 0.00 H -HETATM 185 O31 PGR E 1 1.480 4.875 3.193 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.296 5.944 4.314 1.00 0.00 P -HETATM 187 O32 PGR E 1 -0.242 5.641 4.653 1.00 0.00 O -HETATM 188 C31 PGR E 1 -0.676 5.213 5.889 1.00 0.00 C -HETATM 189 H1A PGR E 1 -1.780 5.024 5.754 1.00 0.00 H -HETATM 190 H1B PGR E 1 -0.419 5.964 6.685 1.00 0.00 H -HETATM 191 C32 PGR E 1 -0.183 3.849 6.362 1.00 0.00 C -HETATM 192 H2A PGR E 1 0.779 3.937 6.800 1.00 0.00 H -HETATM 193 O35 PGR E 1 -0.074 3.029 5.185 1.00 0.00 O -HETATM 194 HO5A PGR E 1 0.561 3.470 4.547 1.00 0.00 H -HETATM 195 C33 PGR E 1 -0.912 3.202 7.506 1.00 0.00 C -HETATM 196 H3A PGR E 1 -0.806 2.119 7.576 1.00 0.00 H -HETATM 197 H3B PGR E 1 -0.596 3.461 8.501 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.438 7.299 3.644 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.073 5.690 5.492 1.00 0.00 O -HETATM 200 O21 PGR E 1 2.904 3.325 1.032 1.00 0.00 O -HETATM 201 C21 PGR E 1 4.052 3.927 0.537 1.00 0.00 C -HETATM 202 O22 PGR E 1 4.034 4.774 -0.343 1.00 0.00 O -HETATM 203 O36 PGR E 1 -2.337 3.330 7.333 1.00 0.00 O -HETATM 204 HO6A PGR E 1 -2.617 2.690 6.620 1.00 0.00 H +HETATM 174 C11 PGR E 1 -0.794 3.552 -5.369 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.938 4.347 -6.223 1.00 0.00 O +HETATM 176 O11 PGR E 1 -0.701 3.839 -4.041 1.00 0.00 O +HETATM 177 C1 PGR E 1 -0.815 5.205 -3.507 1.00 0.00 C +HETATM 178 HR PGR E 1 -0.558 5.933 -4.275 1.00 0.00 H +HETATM 179 HS PGR E 1 -1.909 5.448 -3.296 1.00 0.00 H +HETATM 180 C2 PGR E 1 0.079 5.321 -2.213 1.00 0.00 C +HETATM 181 HX PGR E 1 -0.432 5.977 -1.468 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.299 3.966 -1.500 1.00 0.00 C +HETATM 183 HA PGR E 1 1.270 3.591 -1.929 1.00 0.00 H +HETATM 184 HB PGR E 1 -0.556 3.283 -1.713 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.472 4.128 -0.088 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.819 4.740 0.573 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.903 4.135 2.012 1.00 0.00 O +HETATM 188 C31 PGR E 1 2.913 3.221 2.313 1.00 0.00 C +HETATM 189 H1A PGR E 1 3.226 2.707 1.456 1.00 0.00 H +HETATM 190 H1B PGR E 1 2.420 2.553 2.993 1.00 0.00 H +HETATM 191 C32 PGR E 1 4.066 3.844 3.063 1.00 0.00 C +HETATM 192 H2A PGR E 1 4.866 3.147 3.127 1.00 0.00 H +HETATM 193 O35 PGR E 1 3.626 4.188 4.233 1.00 0.00 O +HETATM 194 HO5A PGR E 1 2.967 4.887 3.936 1.00 0.00 H +HETATM 195 C33 PGR E 1 4.599 5.093 2.370 1.00 0.00 C +HETATM 196 H3A PGR E 1 5.636 5.301 2.785 1.00 0.00 H +HETATM 197 H3B PGR E 1 4.614 4.901 1.295 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.708 6.215 0.741 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.939 4.215 -0.261 1.00 0.00 O +HETATM 200 O21 PGR E 1 1.332 5.934 -2.517 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.167 5.517 -3.452 1.00 0.00 C +HETATM 202 O22 PGR E 1 1.801 5.038 -4.513 1.00 0.00 O +HETATM 203 O36 PGR E 1 3.740 6.246 2.651 1.00 0.00 O +HETATM 204 HO6A PGR E 1 2.961 6.170 2.010 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 5.357 3.511 1.204 1.00 0.00 C -HETATM 207 H2R OL F 1 6.215 3.719 0.619 1.00 0.00 H -HETATM 208 H2S OL F 1 5.545 4.146 2.037 1.00 0.00 H -HETATM 209 C13 OL F 1 5.459 2.021 1.512 1.00 0.00 C -HETATM 210 H3R OL F 1 4.961 1.521 0.652 1.00 0.00 H -HETATM 211 H3S OL F 1 6.520 1.677 1.726 1.00 0.00 H -HETATM 212 C14 OL F 1 4.588 1.636 2.769 1.00 0.00 C -HETATM 213 H4R OL F 1 5.220 1.454 3.546 1.00 0.00 H -HETATM 214 H4S OL F 1 3.954 2.550 3.213 1.00 0.00 H -HETATM 215 C15 OL F 1 3.959 0.346 2.502 1.00 0.00 C -HETATM 216 H5R OL F 1 4.582 -0.430 2.041 1.00 0.00 H -HETATM 217 H5S OL F 1 3.684 -0.036 3.455 1.00 0.00 H -HETATM 218 C16 OL F 1 2.720 0.376 1.532 1.00 0.00 C -HETATM 219 H6R OL F 1 2.930 0.851 0.637 1.00 0.00 H -HETATM 220 H6S OL F 1 1.858 0.936 1.873 1.00 0.00 H -HETATM 221 C17 OL F 1 2.300 -1.034 1.169 1.00 0.00 C -HETATM 222 H7R OL F 1 3.150 -1.650 0.963 1.00 0.00 H -HETATM 223 H7S OL F 1 1.744 -1.523 1.989 1.00 0.00 H -HETATM 224 C18 OL F 1 1.661 -1.217 -0.159 1.00 0.00 C -HETATM 225 H8R OL F 1 1.182 -2.165 -0.203 1.00 0.00 H -HETATM 226 H8S OL F 1 0.784 -0.584 -0.240 1.00 0.00 H -HETATM 227 C19 OL F 1 2.548 -1.001 -1.373 1.00 0.00 C -HETATM 228 H9R OL F 1 3.427 -0.260 -1.370 1.00 0.00 H -HETATM 229 C110 OL F 1 2.208 -1.651 -2.468 1.00 0.00 C -HETATM 230 H10R OL F 1 1.398 -2.399 -2.489 1.00 0.00 H -HETATM 231 C111 OL F 1 3.194 -1.881 -3.589 1.00 0.00 C -HETATM 232 H11R OL F 1 3.283 -2.989 -3.680 1.00 0.00 H -HETATM 233 H11S OL F 1 4.167 -1.538 -3.243 1.00 0.00 H -HETATM 234 C112 OL F 1 2.668 -1.288 -4.904 1.00 0.00 C -HETATM 235 H12R OL F 1 2.630 -2.161 -5.629 1.00 0.00 H -HETATM 236 H12S OL F 1 1.580 -1.040 -4.884 1.00 0.00 H -HETATM 237 C113 OL F 1 3.536 -0.197 -5.534 1.00 0.00 C -HETATM 238 H13R OL F 1 4.581 -0.587 -5.766 1.00 0.00 H -HETATM 239 H13S OL F 1 3.128 -0.065 -6.547 1.00 0.00 H -HETATM 240 C114 OL F 1 3.323 1.228 -5.025 1.00 0.00 C -HETATM 241 H14R OL F 1 3.555 1.931 -5.783 1.00 0.00 H -HETATM 242 H14S OL F 1 2.251 1.272 -4.732 1.00 0.00 H -HETATM 243 C115 OL F 1 4.300 1.684 -3.820 1.00 0.00 C -HETATM 244 H15R OL F 1 5.332 1.673 -4.177 1.00 0.00 H -HETATM 245 H15S OL F 1 4.084 0.972 -3.058 1.00 0.00 H -HETATM 246 C116 OL F 1 4.025 3.174 -3.227 1.00 0.00 C -HETATM 247 H16R OL F 1 3.316 3.274 -2.482 1.00 0.00 H -HETATM 248 H16S OL F 1 4.982 3.531 -2.749 1.00 0.00 H -HETATM 249 C117 OL F 1 3.592 4.195 -4.200 1.00 0.00 C -HETATM 250 H17R OL F 1 4.138 4.069 -5.228 1.00 0.00 H -HETATM 251 H17S OL F 1 2.569 4.048 -4.438 1.00 0.00 H -HETATM 252 C118 OL F 1 3.881 5.657 -3.730 1.00 0.00 C -HETATM 253 H18R OL F 1 3.695 6.303 -4.611 1.00 0.00 H -HETATM 254 H18S OL F 1 3.184 5.915 -2.931 1.00 0.00 H -HETATM 255 H18T OL F 1 4.968 5.794 -3.504 1.00 0.00 H +HETATM 206 C12 OL F 1 3.652 5.744 -3.175 1.00 0.00 C +HETATM 207 H2R OL F 1 4.086 6.247 -3.965 1.00 0.00 H +HETATM 208 H2S OL F 1 3.724 6.337 -2.216 1.00 0.00 H +HETATM 209 C13 OL F 1 4.387 4.413 -3.090 1.00 0.00 C +HETATM 210 H3R OL F 1 3.810 3.640 -2.570 1.00 0.00 H +HETATM 211 H3S OL F 1 4.484 4.067 -4.129 1.00 0.00 H +HETATM 212 C14 OL F 1 5.687 4.520 -2.364 1.00 0.00 C +HETATM 213 H4R OL F 1 6.344 5.316 -2.760 1.00 0.00 H +HETATM 214 H4S OL F 1 5.553 4.721 -1.280 1.00 0.00 H +HETATM 215 C15 OL F 1 6.504 3.218 -2.370 1.00 0.00 C +HETATM 216 H5R OL F 1 7.568 3.542 -2.185 1.00 0.00 H +HETATM 217 H5S OL F 1 6.434 2.798 -3.380 1.00 0.00 H +HETATM 218 C16 OL F 1 6.027 2.171 -1.312 1.00 0.00 C +HETATM 219 H6R OL F 1 5.937 2.722 -0.418 1.00 0.00 H +HETATM 220 H6S OL F 1 4.973 1.777 -1.568 1.00 0.00 H +HETATM 221 C17 OL F 1 7.005 1.055 -1.251 1.00 0.00 C +HETATM 222 H7R OL F 1 7.305 0.801 -2.312 1.00 0.00 H +HETATM 223 H7S OL F 1 7.905 1.360 -0.777 1.00 0.00 H +HETATM 224 C18 OL F 1 6.401 -0.189 -0.580 1.00 0.00 C +HETATM 225 H8R OL F 1 6.325 0.165 0.455 1.00 0.00 H +HETATM 226 H8S OL F 1 5.354 -0.354 -0.884 1.00 0.00 H +HETATM 227 C19 OL F 1 7.224 -1.433 -0.580 1.00 0.00 C +HETATM 228 H9R OL F 1 8.296 -1.171 -0.341 1.00 0.00 H +HETATM 229 C110 OL F 1 6.779 -2.693 -0.729 1.00 0.00 C +HETATM 230 H10R OL F 1 7.448 -3.522 -0.719 1.00 0.00 H +HETATM 231 C111 OL F 1 5.350 -3.124 -0.822 1.00 0.00 C +HETATM 232 H11R OL F 1 5.074 -3.848 -0.099 1.00 0.00 H +HETATM 233 H11S OL F 1 4.768 -2.285 -0.502 1.00 0.00 H +HETATM 234 C112 OL F 1 4.832 -3.601 -2.181 1.00 0.00 C +HETATM 235 H12R OL F 1 4.926 -2.718 -2.863 1.00 0.00 H +HETATM 236 H12S OL F 1 5.350 -4.463 -2.476 1.00 0.00 H +HETATM 237 C113 OL F 1 3.351 -4.033 -2.032 1.00 0.00 C +HETATM 238 H13R OL F 1 2.918 -3.153 -1.507 1.00 0.00 H +HETATM 239 H13S OL F 1 3.010 -3.971 -3.130 1.00 0.00 H +HETATM 240 C114 OL F 1 3.101 -5.363 -1.284 1.00 0.00 C +HETATM 241 H14R OL F 1 3.998 -5.944 -1.539 1.00 0.00 H +HETATM 242 H14S OL F 1 3.190 -5.151 -0.263 1.00 0.00 H +HETATM 243 C115 OL F 1 1.749 -6.144 -1.732 1.00 0.00 C +HETATM 244 H15R OL F 1 1.919 -6.419 -2.782 1.00 0.00 H +HETATM 245 H15S OL F 1 1.626 -7.068 -1.198 1.00 0.00 H +HETATM 246 C116 OL F 1 0.521 -5.235 -1.680 1.00 0.00 C +HETATM 247 H16R OL F 1 0.342 -5.134 -0.637 1.00 0.00 H +HETATM 248 H16S OL F 1 0.713 -4.268 -2.225 1.00 0.00 H +HETATM 249 C117 OL F 1 -0.665 -5.830 -2.357 1.00 0.00 C +HETATM 250 H17R OL F 1 -1.469 -5.051 -2.372 1.00 0.00 H +HETATM 251 H17S OL F 1 -0.430 -5.936 -3.425 1.00 0.00 H +HETATM 252 C118 OL F 1 -1.210 -6.996 -1.569 1.00 0.00 C +HETATM 253 H18R OL F 1 -2.158 -7.235 -1.960 1.00 0.00 H +HETATM 254 H18S OL F 1 -1.541 -6.641 -0.611 1.00 0.00 H +HETATM 255 H18T OL F 1 -0.485 -7.819 -1.370 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 4 -HETATM 1 H14T MY A 1 0.541 0.765 5.627 1.00 0.00 H -HETATM 2 C114 MY A 1 0.600 -0.195 6.074 1.00 0.00 C -HETATM 3 H14R MY A 1 0.062 -0.779 5.306 1.00 0.00 H -HETATM 4 H14S MY A 1 -0.123 -0.239 6.935 1.00 0.00 H -HETATM 5 C113 MY A 1 1.903 -0.840 6.475 1.00 0.00 C -HETATM 6 H13R MY A 1 2.139 -0.503 7.544 1.00 0.00 H -HETATM 7 H13S MY A 1 2.683 -0.352 5.753 1.00 0.00 H -HETATM 8 C112 MY A 1 2.036 -2.317 6.476 1.00 0.00 C -HETATM 9 H12R MY A 1 1.169 -2.792 6.931 1.00 0.00 H -HETATM 10 H12S MY A 1 2.921 -2.557 7.058 1.00 0.00 H -HETATM 11 C111 MY A 1 2.094 -2.914 5.088 1.00 0.00 C -HETATM 12 H11R MY A 1 2.880 -2.402 4.494 1.00 0.00 H -HETATM 13 H11S MY A 1 1.124 -2.758 4.580 1.00 0.00 H -HETATM 14 C110 MY A 1 2.231 -4.407 5.074 1.00 0.00 C -HETATM 15 H10R MY A 1 1.570 -5.004 5.700 1.00 0.00 H -HETATM 16 H10S MY A 1 3.213 -4.703 5.537 1.00 0.00 H -HETATM 17 C19 MY A 1 2.173 -4.835 3.526 1.00 0.00 C -HETATM 18 H9R MY A 1 3.198 -4.779 3.258 1.00 0.00 H -HETATM 19 H9S MY A 1 1.767 -4.017 2.932 1.00 0.00 H -HETATM 20 C18 MY A 1 1.752 -6.282 3.367 1.00 0.00 C -HETATM 21 H8R MY A 1 1.472 -6.754 4.402 1.00 0.00 H -HETATM 22 H8S MY A 1 2.458 -6.981 2.929 1.00 0.00 H -HETATM 23 C17 MY A 1 0.530 -6.451 2.478 1.00 0.00 C -HETATM 24 H7R MY A 1 0.509 -7.512 2.357 1.00 0.00 H -HETATM 25 H7S MY A 1 0.657 -6.007 1.482 1.00 0.00 H -HETATM 26 C16 MY A 1 -0.767 -6.026 3.246 1.00 0.00 C -HETATM 27 H6R MY A 1 -0.708 -4.950 3.454 1.00 0.00 H -HETATM 28 H6S MY A 1 -0.848 -6.550 4.215 1.00 0.00 H -HETATM 29 C15 MY A 1 -2.009 -6.249 2.467 1.00 0.00 C -HETATM 30 H5R MY A 1 -2.136 -5.629 1.576 1.00 0.00 H -HETATM 31 H5S MY A 1 -2.075 -7.213 2.164 1.00 0.00 H -HETATM 32 C14 MY A 1 -3.322 -6.103 3.250 1.00 0.00 C -HETATM 33 H4R MY A 1 -4.035 -6.759 2.770 1.00 0.00 H -HETATM 34 H4S MY A 1 -3.178 -6.579 4.240 1.00 0.00 H -HETATM 35 C13 MY A 1 -4.008 -4.774 3.227 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.047 -5.032 3.282 1.00 0.00 H -HETATM 37 H3S MY A 1 -3.846 -4.297 2.246 1.00 0.00 H -HETATM 38 C12 MY A 1 -3.506 -3.888 4.301 1.00 0.00 C -HETATM 39 H2R MY A 1 -2.367 -3.880 4.306 1.00 0.00 H -HETATM 40 H2S MY A 1 -3.877 -4.347 5.292 1.00 0.00 H +HETATM 1 H14T MY A 1 -5.606 3.342 -5.189 1.00 0.00 H +HETATM 2 C114 MY A 1 -5.494 2.749 -4.297 1.00 0.00 C +HETATM 3 H14R MY A 1 -5.834 1.770 -4.475 1.00 0.00 H +HETATM 4 H14S MY A 1 -6.137 3.169 -3.518 1.00 0.00 H +HETATM 5 C113 MY A 1 -4.068 2.741 -3.822 1.00 0.00 C +HETATM 6 H13R MY A 1 -3.866 3.708 -3.448 1.00 0.00 H +HETATM 7 H13S MY A 1 -3.433 2.640 -4.722 1.00 0.00 H +HETATM 8 C112 MY A 1 -3.510 1.705 -2.841 1.00 0.00 C +HETATM 9 H12R MY A 1 -2.547 1.930 -2.459 1.00 0.00 H +HETATM 10 H12S MY A 1 -4.141 1.561 -1.911 1.00 0.00 H +HETATM 11 C111 MY A 1 -3.420 0.316 -3.543 1.00 0.00 C +HETATM 12 H11R MY A 1 -2.669 0.424 -4.391 1.00 0.00 H +HETATM 13 H11S MY A 1 -4.401 0.169 -3.916 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.845 -0.793 -2.563 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.856 -0.580 -2.135 1.00 0.00 H +HETATM 16 H10S MY A 1 -3.488 -0.772 -1.682 1.00 0.00 H +HETATM 17 C19 MY A 1 -2.900 -2.179 -3.032 1.00 0.00 C +HETATM 18 H9R MY A 1 -2.790 -2.782 -2.128 1.00 0.00 H +HETATM 19 H9S MY A 1 -2.095 -2.374 -3.682 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.191 -2.482 -3.677 1.00 0.00 C +HETATM 21 H8R MY A 1 -4.114 -2.488 -4.775 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.938 -1.724 -3.572 1.00 0.00 H +HETATM 23 C17 MY A 1 -4.689 -3.870 -3.370 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.674 -4.065 -3.931 1.00 0.00 H +HETATM 25 H7S MY A 1 -3.902 -4.568 -3.711 1.00 0.00 H +HETATM 26 C16 MY A 1 -4.838 -4.200 -1.858 1.00 0.00 C +HETATM 27 H6R MY A 1 -3.863 -4.400 -1.473 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.437 -5.103 -1.787 1.00 0.00 H +HETATM 29 C15 MY A 1 -5.374 -3.113 -0.887 1.00 0.00 C +HETATM 30 H5R MY A 1 -4.565 -2.570 -0.495 1.00 0.00 H +HETATM 31 H5S MY A 1 -5.710 -3.632 0.043 1.00 0.00 H +HETATM 32 C14 MY A 1 -6.544 -2.322 -1.345 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.437 -2.885 -1.131 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.620 -2.288 -2.436 1.00 0.00 H +HETATM 35 C13 MY A 1 -6.496 -0.976 -0.683 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.500 -0.562 -0.704 1.00 0.00 H +HETATM 37 H3S MY A 1 -6.719 -1.113 0.430 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.514 0.003 -1.323 1.00 0.00 C +HETATM 39 H2R MY A 1 -7.375 0.281 -2.413 1.00 0.00 H +HETATM 40 H2S MY A 1 -8.482 -0.463 -1.211 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -4.023 -2.437 4.022 1.00 0.00 C -HETATM 43 O12 PGR B 1 -5.177 -2.129 3.775 1.00 0.00 O -HETATM 44 O11 PGR B 1 -2.955 -1.571 3.997 1.00 0.00 O -HETATM 45 C1 PGR B 1 -3.226 -0.241 3.580 1.00 0.00 C -HETATM 46 HR PGR B 1 -3.724 -0.425 2.551 1.00 0.00 H -HETATM 47 HS PGR B 1 -3.805 0.237 4.366 1.00 0.00 H -HETATM 48 C2 PGR B 1 -1.948 0.509 3.253 1.00 0.00 C -HETATM 49 HX PGR B 1 -1.406 0.810 4.166 1.00 0.00 H -HETATM 50 C3 PGR B 1 -0.946 -0.189 2.248 1.00 0.00 C -HETATM 51 HA PGR B 1 -0.518 -1.031 2.765 1.00 0.00 H -HETATM 52 HB PGR B 1 -0.128 0.433 1.843 1.00 0.00 H -HETATM 53 O31 PGR B 1 -1.534 -0.608 1.050 1.00 0.00 O -HETATM 54 P31 PGR B 1 -1.628 -2.144 0.656 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.184 -2.470 1.082 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.284 -1.871 0.312 1.00 0.00 C -HETATM 57 H1A PGR B 1 -4.030 -0.835 0.246 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.132 -1.962 0.916 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.623 -2.637 -1.031 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.454 -3.764 -0.990 1.00 0.00 H -HETATM 61 O35 PGR B 1 -3.743 -2.078 -2.019 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.842 -2.158 -1.583 1.00 0.00 H -HETATM 63 C33 PGR B 1 -6.054 -2.212 -1.463 1.00 0.00 C -HETATM 64 H3A PGR B 1 -6.755 -2.893 -1.024 1.00 0.00 H -HETATM 65 H3B PGR B 1 -6.319 -1.119 -1.185 1.00 0.00 H -HETATM 66 O33 PGR B 1 -0.831 -3.025 1.494 1.00 0.00 O -HETATM 67 O34 PGR B 1 -1.486 -2.239 -0.795 1.00 0.00 O -HETATM 68 O21 PGR B 1 -2.400 1.806 2.732 1.00 0.00 O -HETATM 69 C21 PGR B 1 -2.953 2.726 3.536 1.00 0.00 C -HETATM 70 O22 PGR B 1 -3.144 2.521 4.747 1.00 0.00 O -HETATM 71 O36 PGR B 1 -6.093 -2.344 -2.851 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -5.175 -2.012 -3.115 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.466 1.267 -0.513 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.482 1.771 -0.075 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.218 1.789 -0.409 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.961 2.911 0.517 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.202 2.375 1.500 1.00 0.00 H +HETATM 47 HS PGR B 1 -6.640 3.697 0.181 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.461 3.185 0.369 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.222 3.271 -0.706 1.00 0.00 H +HETATM 50 C3 PGR B 1 -3.658 2.043 0.929 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.609 2.420 1.039 1.00 0.00 H +HETATM 52 HB PGR B 1 -3.533 1.248 0.194 1.00 0.00 H +HETATM 53 O31 PGR B 1 -4.175 1.492 2.184 1.00 0.00 O +HETATM 54 P31 PGR B 1 -4.766 0.095 2.481 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.121 -0.269 3.893 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.895 -0.092 5.055 1.00 0.00 C +HETATM 57 H1A PGR B 1 -5.913 -0.406 4.909 1.00 0.00 H +HETATM 58 H1B PGR B 1 -4.812 0.987 5.165 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.350 -0.788 6.306 1.00 0.00 C +HETATM 60 H2A PGR B 1 -5.167 -0.712 7.079 1.00 0.00 H +HETATM 61 O35 PGR B 1 -3.173 -0.176 6.718 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.622 -0.422 5.900 1.00 0.00 H +HETATM 63 C33 PGR B 1 -3.960 -2.246 6.116 1.00 0.00 C +HETATM 64 H3A PGR B 1 -3.601 -2.691 7.092 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.812 -2.734 5.698 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.141 -0.819 1.483 1.00 0.00 O +HETATM 67 O34 PGR B 1 -6.209 0.231 2.530 1.00 0.00 O +HETATM 68 O21 PGR B 1 -4.210 4.424 1.113 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.084 5.073 0.683 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.835 5.059 -0.500 1.00 0.00 O +HETATM 71 O36 PGR B 1 -2.947 -2.291 5.174 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -3.113 -1.778 4.297 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -1.233 7.220 -1.457 1.00 0.00 C -HETATM 75 H16R PA C 1 -0.362 7.655 -0.963 1.00 0.00 H -HETATM 76 H16S PA C 1 -1.845 8.036 -1.663 1.00 0.00 H -HETATM 77 H16T PA C 1 -1.776 6.423 -0.855 1.00 0.00 H -HETATM 78 C115 PA C 1 -0.700 6.690 -2.832 1.00 0.00 C -HETATM 79 H15R PA C 1 -0.440 7.557 -3.407 1.00 0.00 H -HETATM 80 H15S PA C 1 0.280 6.227 -2.722 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.682 5.803 -3.552 1.00 0.00 C -HETATM 82 H14R PA C 1 -2.612 6.318 -3.581 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.792 4.838 -2.964 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.296 5.423 -4.951 1.00 0.00 C -HETATM 85 H13R PA C 1 -1.306 6.213 -5.692 1.00 0.00 H -HETATM 86 H13S PA C 1 -0.223 5.269 -4.992 1.00 0.00 H -HETATM 87 C112 PA C 1 -2.002 4.157 -5.397 1.00 0.00 C -HETATM 88 H12R PA C 1 -1.360 3.731 -6.202 1.00 0.00 H -HETATM 89 H12S PA C 1 -2.105 3.326 -4.698 1.00 0.00 H -HETATM 90 C111 PA C 1 -3.370 4.369 -6.028 1.00 0.00 C -HETATM 91 H11R PA C 1 -3.346 4.242 -7.116 1.00 0.00 H -HETATM 92 H11S PA C 1 -3.547 5.403 -5.875 1.00 0.00 H -HETATM 93 C110 PA C 1 -4.497 3.398 -5.589 1.00 0.00 C -HETATM 94 H10R PA C 1 -4.176 2.415 -5.903 1.00 0.00 H -HETATM 95 H10S PA C 1 -5.403 3.643 -6.210 1.00 0.00 H -HETATM 96 C19 PA C 1 -4.948 3.473 -4.111 1.00 0.00 C -HETATM 97 H9R PA C 1 -4.129 3.848 -3.447 1.00 0.00 H -HETATM 98 H9S PA C 1 -5.756 4.272 -3.963 1.00 0.00 H -HETATM 99 C18 PA C 1 -5.370 2.090 -3.418 1.00 0.00 C -HETATM 100 H8R PA C 1 -4.725 1.295 -3.811 1.00 0.00 H -HETATM 101 H8S PA C 1 -6.383 1.837 -3.696 1.00 0.00 H -HETATM 102 C17 PA C 1 -5.353 2.190 -1.915 1.00 0.00 C -HETATM 103 H7R PA C 1 -6.065 1.475 -1.523 1.00 0.00 H -HETATM 104 H7S PA C 1 -5.499 3.166 -1.453 1.00 0.00 H -HETATM 105 C16 PA C 1 -3.919 1.806 -1.389 1.00 0.00 C -HETATM 106 H6R PA C 1 -3.625 0.770 -1.667 1.00 0.00 H -HETATM 107 H6S PA C 1 -3.164 2.473 -1.877 1.00 0.00 H -HETATM 108 C15 PA C 1 -3.631 2.121 0.110 1.00 0.00 C -HETATM 109 H5R PA C 1 -2.528 1.952 0.321 1.00 0.00 H -HETATM 110 H5S PA C 1 -4.134 1.498 0.774 1.00 0.00 H -HETATM 111 C14 PA C 1 -3.807 3.573 0.455 1.00 0.00 C -HETATM 112 H4R PA C 1 -4.780 3.834 0.822 1.00 0.00 H -HETATM 113 H4S PA C 1 -3.720 4.139 -0.447 1.00 0.00 H -HETATM 114 C13 PA C 1 -2.844 4.082 1.462 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.748 5.130 1.319 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.821 3.665 1.301 1.00 0.00 H -HETATM 117 C12 PA C 1 -3.272 4.051 2.903 1.00 0.00 C -HETATM 118 H2R PA C 1 -4.261 4.342 3.139 1.00 0.00 H -HETATM 119 H2S PA C 1 -2.736 4.775 3.531 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.076 -5.920 3.519 1.00 0.00 C +HETATM 75 H16R PA C 1 -4.026 -6.420 3.564 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.961 -5.419 4.518 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.296 -6.737 3.576 1.00 0.00 H +HETATM 78 C115 PA C 1 -3.030 -5.035 2.238 1.00 0.00 C +HETATM 79 H15R PA C 1 -3.924 -4.403 2.262 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.146 -5.743 1.376 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.773 -4.181 2.003 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.753 -3.468 2.864 1.00 0.00 H +HETATM 83 H14S PA C 1 -0.840 -4.755 2.026 1.00 0.00 H +HETATM 84 C113 PA C 1 -1.905 -3.359 0.726 1.00 0.00 C +HETATM 85 H13R PA C 1 -2.345 -3.847 -0.142 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.793 -2.721 0.915 1.00 0.00 H +HETATM 87 C112 PA C 1 -0.837 -2.402 0.335 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.895 -2.295 -0.726 1.00 0.00 H +HETATM 89 H12S PA C 1 0.129 -2.760 0.534 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.953 -1.054 0.900 1.00 0.00 C +HETATM 91 H11R PA C 1 -1.855 -0.595 0.520 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.184 -0.427 0.464 1.00 0.00 H +HETATM 93 C110 PA C 1 -0.772 -0.942 2.362 1.00 0.00 C +HETATM 94 H10R PA C 1 -1.658 -1.304 2.925 1.00 0.00 H +HETATM 95 H10S PA C 1 0.004 -1.656 2.689 1.00 0.00 H +HETATM 96 C19 PA C 1 -0.641 0.449 2.907 1.00 0.00 C +HETATM 97 H9R PA C 1 -1.559 0.939 2.542 1.00 0.00 H +HETATM 98 H9S PA C 1 0.211 0.969 2.495 1.00 0.00 H +HETATM 99 C18 PA C 1 -0.482 0.480 4.409 1.00 0.00 C +HETATM 100 H8R PA C 1 -0.959 -0.372 5.014 1.00 0.00 H +HETATM 101 H8S PA C 1 0.565 0.155 4.504 1.00 0.00 H +HETATM 102 C17 PA C 1 -0.729 1.767 5.111 1.00 0.00 C +HETATM 103 H7R PA C 1 -0.799 1.621 6.250 1.00 0.00 H +HETATM 104 H7S PA C 1 -1.742 2.198 4.859 1.00 0.00 H +HETATM 105 C16 PA C 1 0.265 2.884 4.702 1.00 0.00 C +HETATM 106 H6R PA C 1 1.207 2.669 5.243 1.00 0.00 H +HETATM 107 H6S PA C 1 0.526 2.830 3.662 1.00 0.00 H +HETATM 108 C15 PA C 1 -0.410 4.228 5.049 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.249 4.076 5.748 1.00 0.00 H +HETATM 110 H5S PA C 1 0.328 4.841 5.501 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.857 5.079 3.920 1.00 0.00 C +HETATM 112 H4R PA C 1 -0.101 5.468 3.304 1.00 0.00 H +HETATM 113 H4S PA C 1 -1.294 5.993 4.285 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.876 4.634 2.871 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.761 4.174 3.345 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.430 3.732 2.380 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.260 5.672 1.771 1.00 0.00 C +HETATM 118 H2R PA C 1 -2.947 6.313 2.261 1.00 0.00 H +HETATM 119 H2S PA C 1 -1.443 6.192 1.367 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 6.312 -2.336 1.518 1.00 0.00 C -HETATM 122 H18R ST D 1 7.118 -2.875 2.027 1.00 0.00 H -HETATM 123 H18S ST D 1 5.877 -1.578 2.142 1.00 0.00 H -HETATM 124 H18T ST D 1 6.828 -1.868 0.742 1.00 0.00 H -HETATM 125 C117 ST D 1 5.331 -3.435 1.078 1.00 0.00 C -HETATM 126 H17R ST D 1 4.494 -2.944 0.604 1.00 0.00 H -HETATM 127 H17S ST D 1 4.965 -3.971 2.039 1.00 0.00 H -HETATM 128 C116 ST D 1 5.999 -4.509 0.250 1.00 0.00 C -HETATM 129 H16R ST D 1 6.841 -4.901 0.939 1.00 0.00 H -HETATM 130 H16S ST D 1 6.540 -4.124 -0.539 1.00 0.00 H -HETATM 131 C115 ST D 1 5.098 -5.601 -0.310 1.00 0.00 C -HETATM 132 H15R ST D 1 4.411 -6.017 0.459 1.00 0.00 H -HETATM 133 H15S ST D 1 5.536 -6.587 -0.536 1.00 0.00 H -HETATM 134 C114 ST D 1 4.493 -5.104 -1.625 1.00 0.00 C -HETATM 135 H14R ST D 1 5.182 -4.949 -2.391 1.00 0.00 H -HETATM 136 H14S ST D 1 3.999 -4.183 -1.342 1.00 0.00 H -HETATM 137 C113 ST D 1 3.149 -5.843 -2.043 1.00 0.00 C -HETATM 138 H13R ST D 1 2.656 -5.354 -2.883 1.00 0.00 H -HETATM 139 H13S ST D 1 3.474 -6.756 -2.509 1.00 0.00 H -HETATM 140 C112 ST D 1 2.032 -6.129 -1.047 1.00 0.00 C -HETATM 141 H12R ST D 1 1.801 -5.163 -0.577 1.00 0.00 H -HETATM 142 H12S ST D 1 2.417 -6.824 -0.310 1.00 0.00 H -HETATM 143 C111 ST D 1 0.697 -6.721 -1.663 1.00 0.00 C -HETATM 144 H11R ST D 1 0.227 -7.292 -0.779 1.00 0.00 H -HETATM 145 H11S ST D 1 0.868 -7.435 -2.433 1.00 0.00 H -HETATM 146 C110 ST D 1 -0.243 -5.644 -1.983 1.00 0.00 C -HETATM 147 H10R ST D 1 0.061 -4.738 -1.495 1.00 0.00 H -HETATM 148 H10S ST D 1 -1.181 -5.786 -1.494 1.00 0.00 H -HETATM 149 C19 ST D 1 -0.477 -5.421 -3.437 1.00 0.00 C -HETATM 150 H9R ST D 1 -1.079 -6.209 -3.786 1.00 0.00 H -HETATM 151 H9S ST D 1 0.530 -5.418 -3.863 1.00 0.00 H -HETATM 152 C18 ST D 1 -1.155 -4.021 -3.816 1.00 0.00 C -HETATM 153 H8R ST D 1 -0.689 -3.281 -3.232 1.00 0.00 H -HETATM 154 H8S ST D 1 -2.218 -4.151 -3.584 1.00 0.00 H -HETATM 155 C17 ST D 1 -0.971 -3.639 -5.283 1.00 0.00 C -HETATM 156 H7R ST D 1 -1.002 -4.560 -5.902 1.00 0.00 H -HETATM 157 H7S ST D 1 0.030 -3.296 -5.477 1.00 0.00 H -HETATM 158 C16 ST D 1 -2.024 -2.608 -5.751 1.00 0.00 C -HETATM 159 H6R ST D 1 -2.084 -2.663 -6.846 1.00 0.00 H -HETATM 160 H6S ST D 1 -3.014 -2.903 -5.465 1.00 0.00 H -HETATM 161 C15 ST D 1 -1.810 -1.097 -5.432 1.00 0.00 C -HETATM 162 H5R ST D 1 -2.807 -0.669 -5.636 1.00 0.00 H -HETATM 163 H5S ST D 1 -1.308 -0.552 -6.213 1.00 0.00 H -HETATM 164 C14 ST D 1 -1.057 -0.753 -4.167 1.00 0.00 C -HETATM 165 H4R ST D 1 -1.513 -1.251 -3.368 1.00 0.00 H -HETATM 166 H4S ST D 1 -0.031 -1.160 -4.359 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.886 0.659 -3.803 1.00 0.00 C -HETATM 168 H3R ST D 1 -1.800 1.252 -3.813 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.193 1.179 -4.447 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.259 0.795 -2.427 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.843 0.345 -1.564 1.00 0.00 H -HETATM 172 H2S ST D 1 0.650 0.091 -2.329 1.00 0.00 H +HETATM 121 C118 ST D 1 1.764 -6.944 3.294 1.00 0.00 C +HETATM 122 H18R ST D 1 1.092 -6.834 2.439 1.00 0.00 H +HETATM 123 H18S ST D 1 1.213 -6.913 4.283 1.00 0.00 H +HETATM 124 H18T ST D 1 2.179 -7.973 3.365 1.00 0.00 H +HETATM 125 C117 ST D 1 2.768 -5.914 3.340 1.00 0.00 C +HETATM 126 H17R ST D 1 3.476 -6.116 2.513 1.00 0.00 H +HETATM 127 H17S ST D 1 3.381 -6.029 4.220 1.00 0.00 H +HETATM 128 C116 ST D 1 2.214 -4.490 3.237 1.00 0.00 C +HETATM 129 H16R ST D 1 1.596 -4.212 4.110 1.00 0.00 H +HETATM 130 H16S ST D 1 1.545 -4.435 2.376 1.00 0.00 H +HETATM 131 C115 ST D 1 3.286 -3.412 3.013 1.00 0.00 C +HETATM 132 H15R ST D 1 3.949 -3.547 3.808 1.00 0.00 H +HETATM 133 H15S ST D 1 3.872 -3.753 2.161 1.00 0.00 H +HETATM 134 C114 ST D 1 2.764 -2.001 2.769 1.00 0.00 C +HETATM 135 H14R ST D 1 2.343 -1.656 3.658 1.00 0.00 H +HETATM 136 H14S ST D 1 2.014 -2.029 1.953 1.00 0.00 H +HETATM 137 C113 ST D 1 3.818 -0.984 2.227 1.00 0.00 C +HETATM 138 H13R ST D 1 4.603 -1.373 1.592 1.00 0.00 H +HETATM 139 H13S ST D 1 4.281 -0.490 3.007 1.00 0.00 H +HETATM 140 C112 ST D 1 3.243 0.038 1.295 1.00 0.00 C +HETATM 141 H12R ST D 1 4.004 0.756 1.079 1.00 0.00 H +HETATM 142 H12S ST D 1 2.623 0.736 1.847 1.00 0.00 H +HETATM 143 C111 ST D 1 2.476 -0.445 0.016 1.00 0.00 C +HETATM 144 H11R ST D 1 1.583 -1.017 0.256 1.00 0.00 H +HETATM 145 H11S ST D 1 3.049 -1.163 -0.540 1.00 0.00 H +HETATM 146 C110 ST D 1 2.075 0.693 -0.742 1.00 0.00 C +HETATM 147 H10R ST D 1 1.603 1.473 -0.151 1.00 0.00 H +HETATM 148 H10S ST D 1 2.937 1.193 -1.136 1.00 0.00 H +HETATM 149 C19 ST D 1 1.050 0.466 -1.862 1.00 0.00 C +HETATM 150 H9R ST D 1 0.832 1.407 -2.253 1.00 0.00 H +HETATM 151 H9S ST D 1 0.135 0.310 -1.348 1.00 0.00 H +HETATM 152 C18 ST D 1 1.305 -0.676 -2.909 1.00 0.00 C +HETATM 153 H8R ST D 1 0.498 -0.656 -3.647 1.00 0.00 H +HETATM 154 H8S ST D 1 1.270 -1.594 -2.377 1.00 0.00 H +HETATM 155 C17 ST D 1 2.635 -0.590 -3.649 1.00 0.00 C +HETATM 156 H7R ST D 1 3.358 -0.869 -2.864 1.00 0.00 H +HETATM 157 H7S ST D 1 2.695 -1.357 -4.363 1.00 0.00 H +HETATM 158 C16 ST D 1 3.011 0.738 -4.249 1.00 0.00 C +HETATM 159 H6R ST D 1 3.331 1.359 -3.430 1.00 0.00 H +HETATM 160 H6S ST D 1 3.958 0.728 -4.766 1.00 0.00 H +HETATM 161 C15 ST D 1 2.035 1.580 -4.959 1.00 0.00 C +HETATM 162 H5R ST D 1 1.315 1.952 -4.233 1.00 0.00 H +HETATM 163 H5S ST D 1 2.454 2.437 -5.477 1.00 0.00 H +HETATM 164 C14 ST D 1 1.147 0.953 -6.050 1.00 0.00 C +HETATM 165 H4R ST D 1 1.812 0.803 -6.902 1.00 0.00 H +HETATM 166 H4S ST D 1 0.586 -0.001 -5.756 1.00 0.00 H +HETATM 167 C13 ST D 1 0.211 1.968 -6.589 1.00 0.00 C +HETATM 168 H3R ST D 1 0.844 2.833 -6.611 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.113 1.722 -7.573 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.991 2.200 -5.716 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.966 1.632 -4.779 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.846 1.741 -6.160 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 0.164 2.180 -2.113 1.00 0.00 C -HETATM 175 O12 PGR E 1 0.477 3.028 -2.924 1.00 0.00 O -HETATM 176 O11 PGR E 1 0.219 2.446 -0.784 1.00 0.00 O -HETATM 177 C1 PGR E 1 0.941 3.691 -0.512 1.00 0.00 C -HETATM 178 HR PGR E 1 1.996 3.537 -0.871 1.00 0.00 H -HETATM 179 HS PGR E 1 0.557 4.506 -0.994 1.00 0.00 H -HETATM 180 C2 PGR E 1 1.067 3.885 1.042 1.00 0.00 C -HETATM 181 HX PGR E 1 0.271 3.243 1.496 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.716 5.301 1.600 1.00 0.00 C -HETATM 183 HA PGR E 1 -0.311 5.573 1.306 1.00 0.00 H -HETATM 184 HB PGR E 1 1.481 6.022 1.251 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.812 5.277 2.987 1.00 0.00 O -HETATM 186 P31 PGR E 1 0.569 6.574 3.844 1.00 0.00 P -HETATM 187 O32 PGR E 1 -0.716 6.102 4.505 1.00 0.00 O -HETATM 188 C31 PGR E 1 -0.673 5.413 5.662 1.00 0.00 C -HETATM 189 H1A PGR E 1 -1.710 5.152 5.975 1.00 0.00 H -HETATM 190 H1B PGR E 1 -0.326 6.106 6.416 1.00 0.00 H -HETATM 191 C32 PGR E 1 0.183 4.133 5.556 1.00 0.00 C -HETATM 192 H2A PGR E 1 1.251 4.384 5.421 1.00 0.00 H -HETATM 193 O35 PGR E 1 -0.276 3.387 4.425 1.00 0.00 O -HETATM 194 HO5A PGR E 1 -0.092 4.047 3.715 1.00 0.00 H -HETATM 195 C33 PGR E 1 0.038 3.291 6.816 1.00 0.00 C -HETATM 196 H3A PGR E 1 0.539 2.309 6.803 1.00 0.00 H -HETATM 197 H3B PGR E 1 0.503 3.853 7.607 1.00 0.00 H -HETATM 198 O33 PGR E 1 0.272 7.650 2.864 1.00 0.00 O -HETATM 199 O34 PGR E 1 1.686 6.716 4.823 1.00 0.00 O -HETATM 200 O21 PGR E 1 2.355 3.359 1.555 1.00 0.00 O -HETATM 201 C21 PGR E 1 3.471 3.971 1.277 1.00 0.00 C -HETATM 202 O22 PGR E 1 3.596 4.773 0.403 1.00 0.00 O -HETATM 203 O36 PGR E 1 -1.390 3.064 7.085 1.00 0.00 O -HETATM 204 HO6A PGR E 1 -1.710 2.798 6.132 1.00 0.00 H +HETATM 174 C11 PGR E 1 -1.171 3.674 -5.339 1.00 0.00 C +HETATM 175 O12 PGR E 1 -1.577 4.510 -6.091 1.00 0.00 O +HETATM 176 O11 PGR E 1 -0.804 3.856 -4.045 1.00 0.00 O +HETATM 177 C1 PGR E 1 -0.862 5.220 -3.492 1.00 0.00 C +HETATM 178 HR PGR E 1 -0.510 5.954 -4.276 1.00 0.00 H +HETATM 179 HS PGR E 1 -1.921 5.434 -3.160 1.00 0.00 H +HETATM 180 C2 PGR E 1 0.081 5.407 -2.226 1.00 0.00 C +HETATM 181 HX PGR E 1 -0.350 6.160 -1.533 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.366 4.081 -1.542 1.00 0.00 C +HETATM 183 HA PGR E 1 1.229 3.617 -1.957 1.00 0.00 H +HETATM 184 HB PGR E 1 -0.461 3.406 -1.645 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.460 4.265 -0.123 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.712 4.872 0.601 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.874 4.111 2.009 1.00 0.00 O +HETATM 188 C31 PGR E 1 2.957 3.297 2.237 1.00 0.00 C +HETATM 189 H1A PGR E 1 3.310 2.782 1.304 1.00 0.00 H +HETATM 190 H1B PGR E 1 2.663 2.455 2.872 1.00 0.00 H +HETATM 191 C32 PGR E 1 4.153 3.981 2.991 1.00 0.00 C +HETATM 192 H2A PGR E 1 4.969 3.289 3.099 1.00 0.00 H +HETATM 193 O35 PGR E 1 3.641 4.315 4.276 1.00 0.00 O +HETATM 194 HO5A PGR E 1 3.079 5.049 3.965 1.00 0.00 H +HETATM 195 C33 PGR E 1 4.533 5.289 2.361 1.00 0.00 C +HETATM 196 H3A PGR E 1 5.581 5.552 2.759 1.00 0.00 H +HETATM 197 H3B PGR E 1 4.660 5.332 1.254 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.442 6.281 0.974 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.859 4.626 -0.269 1.00 0.00 O +HETATM 200 O21 PGR E 1 1.299 6.063 -2.706 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.155 5.456 -3.581 1.00 0.00 C +HETATM 202 O22 PGR E 1 1.813 5.079 -4.689 1.00 0.00 O +HETATM 203 O36 PGR E 1 3.536 6.275 2.711 1.00 0.00 O +HETATM 204 HO6A PGR E 1 2.714 6.143 2.072 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 4.706 3.592 2.056 1.00 0.00 C -HETATM 207 H2R OL F 1 5.576 3.894 1.482 1.00 0.00 H -HETATM 208 H2S OL F 1 4.786 3.959 3.093 1.00 0.00 H -HETATM 209 C13 OL F 1 4.886 2.087 2.258 1.00 0.00 C -HETATM 210 H3R OL F 1 4.900 1.762 1.259 1.00 0.00 H -HETATM 211 H3S OL F 1 5.842 1.798 2.715 1.00 0.00 H -HETATM 212 C14 OL F 1 3.892 1.470 3.199 1.00 0.00 C -HETATM 213 H4R OL F 1 4.332 1.348 4.144 1.00 0.00 H -HETATM 214 H4S OL F 1 3.199 2.195 3.438 1.00 0.00 H -HETATM 215 C15 OL F 1 3.190 0.201 2.968 1.00 0.00 C -HETATM 216 H5R OL F 1 3.921 -0.633 3.119 1.00 0.00 H -HETATM 217 H5S OL F 1 2.295 0.016 3.642 1.00 0.00 H -HETATM 218 C16 OL F 1 2.810 -0.054 1.506 1.00 0.00 C -HETATM 219 H6R OL F 1 3.643 0.121 0.878 1.00 0.00 H -HETATM 220 H6S OL F 1 2.073 0.648 1.077 1.00 0.00 H -HETATM 221 C17 OL F 1 2.255 -1.405 1.306 1.00 0.00 C -HETATM 222 H7R OL F 1 3.007 -2.173 1.423 1.00 0.00 H -HETATM 223 H7S OL F 1 1.505 -1.528 2.105 1.00 0.00 H -HETATM 224 C18 OL F 1 1.647 -1.571 -0.067 1.00 0.00 C -HETATM 225 H8R OL F 1 1.123 -2.527 -0.196 1.00 0.00 H -HETATM 226 H8S OL F 1 0.846 -0.768 -0.244 1.00 0.00 H -HETATM 227 C19 OL F 1 2.615 -1.404 -1.181 1.00 0.00 C -HETATM 228 H9R OL F 1 3.276 -0.521 -1.117 1.00 0.00 H -HETATM 229 C110 OL F 1 2.890 -2.220 -2.126 1.00 0.00 C -HETATM 230 H10R OL F 1 2.293 -3.121 -2.185 1.00 0.00 H -HETATM 231 C111 OL F 1 3.915 -2.010 -3.164 1.00 0.00 C -HETATM 232 H11R OL F 1 4.540 -2.920 -3.287 1.00 0.00 H -HETATM 233 H11S OL F 1 4.676 -1.314 -2.705 1.00 0.00 H -HETATM 234 C112 OL F 1 3.359 -1.561 -4.510 1.00 0.00 C -HETATM 235 H12R OL F 1 3.720 -2.345 -5.269 1.00 0.00 H -HETATM 236 H12S OL F 1 2.286 -1.654 -4.417 1.00 0.00 H -HETATM 237 C113 OL F 1 3.796 -0.171 -4.937 1.00 0.00 C -HETATM 238 H13R OL F 1 4.843 -0.193 -5.113 1.00 0.00 H -HETATM 239 H13S OL F 1 3.364 -0.029 -5.903 1.00 0.00 H -HETATM 240 C114 OL F 1 3.417 1.001 -4.060 1.00 0.00 C -HETATM 241 H14R OL F 1 2.581 1.508 -4.554 1.00 0.00 H -HETATM 242 H14S OL F 1 3.087 0.620 -3.093 1.00 0.00 H -HETATM 243 C115 OL F 1 4.625 1.995 -3.776 1.00 0.00 C -HETATM 244 H15R OL F 1 5.042 2.256 -4.725 1.00 0.00 H -HETATM 245 H15S OL F 1 5.343 1.524 -3.155 1.00 0.00 H -HETATM 246 C116 OL F 1 4.302 3.222 -2.955 1.00 0.00 C -HETATM 247 H16R OL F 1 3.992 2.845 -1.962 1.00 0.00 H -HETATM 248 H16S OL F 1 5.233 3.656 -2.711 1.00 0.00 H -HETATM 249 C117 OL F 1 3.372 4.226 -3.643 1.00 0.00 C -HETATM 250 H17R OL F 1 3.749 4.423 -4.683 1.00 0.00 H -HETATM 251 H17S OL F 1 2.385 3.758 -3.790 1.00 0.00 H -HETATM 252 C118 OL F 1 3.103 5.574 -2.997 1.00 0.00 C -HETATM 253 H18R OL F 1 2.278 5.995 -3.565 1.00 0.00 H -HETATM 254 H18S OL F 1 2.823 5.498 -1.949 1.00 0.00 H -HETATM 255 H18T OL F 1 3.963 6.270 -2.979 1.00 0.00 H +HETATM 206 C12 OL F 1 3.585 5.636 -3.100 1.00 0.00 C +HETATM 207 H2R OL F 1 4.119 6.359 -3.675 1.00 0.00 H +HETATM 208 H2S OL F 1 3.463 6.008 -2.053 1.00 0.00 H +HETATM 209 C13 OL F 1 4.389 4.345 -2.958 1.00 0.00 C +HETATM 210 H3R OL F 1 3.863 3.528 -2.494 1.00 0.00 H +HETATM 211 H3S OL F 1 4.564 4.057 -3.997 1.00 0.00 H +HETATM 212 C14 OL F 1 5.721 4.501 -2.320 1.00 0.00 C +HETATM 213 H4R OL F 1 6.243 5.369 -2.750 1.00 0.00 H +HETATM 214 H4S OL F 1 5.604 4.712 -1.275 1.00 0.00 H +HETATM 215 C15 OL F 1 6.636 3.285 -2.401 1.00 0.00 C +HETATM 216 H5R OL F 1 7.696 3.507 -2.166 1.00 0.00 H +HETATM 217 H5S OL F 1 6.619 2.959 -3.434 1.00 0.00 H +HETATM 218 C16 OL F 1 6.085 2.190 -1.472 1.00 0.00 C +HETATM 219 H6R OL F 1 6.229 2.497 -0.451 1.00 0.00 H +HETATM 220 H6S OL F 1 4.972 2.024 -1.700 1.00 0.00 H +HETATM 221 C17 OL F 1 6.811 0.828 -1.622 1.00 0.00 C +HETATM 222 H7R OL F 1 6.572 0.325 -2.597 1.00 0.00 H +HETATM 223 H7S OL F 1 7.847 1.154 -1.606 1.00 0.00 H +HETATM 224 C18 OL F 1 6.600 -0.241 -0.557 1.00 0.00 C +HETATM 225 H8R OL F 1 6.987 0.119 0.411 1.00 0.00 H +HETATM 226 H8S OL F 1 5.496 -0.410 -0.430 1.00 0.00 H +HETATM 227 C19 OL F 1 7.424 -1.488 -0.921 1.00 0.00 C +HETATM 228 H9R OL F 1 8.486 -1.381 -1.167 1.00 0.00 H +HETATM 229 C110 OL F 1 6.920 -2.721 -1.010 1.00 0.00 C +HETATM 230 H10R OL F 1 7.589 -3.516 -1.272 1.00 0.00 H +HETATM 231 C111 OL F 1 5.514 -3.181 -0.839 1.00 0.00 C +HETATM 232 H11R OL F 1 5.425 -4.021 -0.157 1.00 0.00 H +HETATM 233 H11S OL F 1 4.819 -2.359 -0.650 1.00 0.00 H +HETATM 234 C112 OL F 1 5.049 -3.920 -2.089 1.00 0.00 C +HETATM 235 H12R OL F 1 5.234 -3.233 -2.935 1.00 0.00 H +HETATM 236 H12S OL F 1 5.565 -4.854 -2.168 1.00 0.00 H +HETATM 237 C113 OL F 1 3.600 -4.325 -2.191 1.00 0.00 C +HETATM 238 H13R OL F 1 2.984 -3.471 -2.213 1.00 0.00 H +HETATM 239 H13S OL F 1 3.312 -4.817 -3.140 1.00 0.00 H +HETATM 240 C114 OL F 1 3.003 -5.120 -1.022 1.00 0.00 C +HETATM 241 H14R OL F 1 3.788 -5.863 -0.843 1.00 0.00 H +HETATM 242 H14S OL F 1 2.913 -4.539 -0.113 1.00 0.00 H +HETATM 243 C115 OL F 1 1.746 -5.811 -1.362 1.00 0.00 C +HETATM 244 H15R OL F 1 1.895 -6.475 -2.158 1.00 0.00 H +HETATM 245 H15S OL F 1 1.581 -6.432 -0.503 1.00 0.00 H +HETATM 246 C116 OL F 1 0.548 -4.906 -1.603 1.00 0.00 C +HETATM 247 H16R OL F 1 0.138 -4.655 -0.680 1.00 0.00 H +HETATM 248 H16S OL F 1 0.844 -4.021 -2.135 1.00 0.00 H +HETATM 249 C117 OL F 1 -0.652 -5.585 -2.312 1.00 0.00 C +HETATM 250 H17R OL F 1 -1.577 -5.056 -2.065 1.00 0.00 H +HETATM 251 H17S OL F 1 -0.510 -5.544 -3.349 1.00 0.00 H +HETATM 252 C118 OL F 1 -1.029 -6.970 -1.827 1.00 0.00 C +HETATM 253 H18R OL F 1 -1.971 -7.339 -2.321 1.00 0.00 H +HETATM 254 H18S OL F 1 -1.221 -6.981 -0.710 1.00 0.00 H +HETATM 255 H18T OL F 1 -0.152 -7.610 -2.083 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 5 -HETATM 1 H14T MY A 1 2.003 1.349 7.057 1.00 0.00 H -HETATM 2 C114 MY A 1 1.325 0.755 6.489 1.00 0.00 C -HETATM 3 H14R MY A 1 0.889 1.302 5.616 1.00 0.00 H -HETATM 4 H14S MY A 1 0.470 0.663 7.159 1.00 0.00 H -HETATM 5 C113 MY A 1 1.880 -0.612 6.030 1.00 0.00 C -HETATM 6 H13R MY A 1 2.295 -1.141 6.852 1.00 0.00 H -HETATM 7 H13S MY A 1 2.796 -0.404 5.421 1.00 0.00 H -HETATM 8 C112 MY A 1 0.868 -1.444 5.222 1.00 0.00 C -HETATM 9 H12R MY A 1 0.369 -1.008 4.309 1.00 0.00 H -HETATM 10 H12S MY A 1 0.006 -1.681 5.852 1.00 0.00 H -HETATM 11 C111 MY A 1 1.631 -2.691 4.726 1.00 0.00 C -HETATM 12 H11R MY A 1 2.052 -3.102 5.671 1.00 0.00 H -HETATM 13 H11S MY A 1 2.471 -2.359 4.178 1.00 0.00 H -HETATM 14 C110 MY A 1 0.848 -3.704 3.861 1.00 0.00 C -HETATM 15 H10R MY A 1 0.210 -3.146 3.165 1.00 0.00 H -HETATM 16 H10S MY A 1 0.143 -4.150 4.598 1.00 0.00 H -HETATM 17 C19 MY A 1 1.646 -4.763 3.030 1.00 0.00 C -HETATM 18 H9R MY A 1 2.581 -4.975 3.505 1.00 0.00 H -HETATM 19 H9S MY A 1 1.811 -4.466 2.038 1.00 0.00 H -HETATM 20 C18 MY A 1 1.017 -6.058 2.879 1.00 0.00 C -HETATM 21 H8R MY A 1 0.935 -6.494 3.876 1.00 0.00 H -HETATM 22 H8S MY A 1 1.653 -6.809 2.353 1.00 0.00 H -HETATM 23 C17 MY A 1 -0.270 -6.116 2.145 1.00 0.00 C -HETATM 24 H7R MY A 1 -0.373 -6.833 1.445 1.00 0.00 H -HETATM 25 H7S MY A 1 -0.311 -5.181 1.612 1.00 0.00 H -HETATM 26 C16 MY A 1 -1.454 -6.419 3.025 1.00 0.00 C -HETATM 27 H6R MY A 1 -1.383 -5.791 3.914 1.00 0.00 H -HETATM 28 H6S MY A 1 -1.489 -7.455 3.339 1.00 0.00 H -HETATM 29 C15 MY A 1 -2.846 -6.133 2.348 1.00 0.00 C -HETATM 30 H5R MY A 1 -2.847 -5.269 1.772 1.00 0.00 H -HETATM 31 H5S MY A 1 -2.977 -6.828 1.556 1.00 0.00 H -HETATM 32 C14 MY A 1 -3.952 -6.227 3.338 1.00 0.00 C -HETATM 33 H4R MY A 1 -4.782 -6.724 2.769 1.00 0.00 H -HETATM 34 H4S MY A 1 -3.731 -6.924 4.198 1.00 0.00 H -HETATM 35 C13 MY A 1 -4.429 -4.823 3.716 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.291 -4.811 4.388 1.00 0.00 H -HETATM 37 H3S MY A 1 -4.855 -4.478 2.747 1.00 0.00 H -HETATM 38 C12 MY A 1 -3.433 -3.767 4.125 1.00 0.00 C -HETATM 39 H2R MY A 1 -2.557 -3.724 3.439 1.00 0.00 H -HETATM 40 H2S MY A 1 -2.991 -4.026 5.093 1.00 0.00 H +HETATM 1 H14T MY A 1 -6.288 3.162 -4.100 1.00 0.00 H +HETATM 2 C114 MY A 1 -5.674 2.302 -3.851 1.00 0.00 C +HETATM 3 H14R MY A 1 -6.018 1.463 -4.372 1.00 0.00 H +HETATM 4 H14S MY A 1 -5.933 2.179 -2.842 1.00 0.00 H +HETATM 5 C113 MY A 1 -4.153 2.594 -3.876 1.00 0.00 C +HETATM 6 H13R MY A 1 -4.001 3.554 -3.396 1.00 0.00 H +HETATM 7 H13S MY A 1 -3.862 2.639 -4.905 1.00 0.00 H +HETATM 8 C112 MY A 1 -3.337 1.582 -3.138 1.00 0.00 C +HETATM 9 H12R MY A 1 -2.355 1.898 -3.155 1.00 0.00 H +HETATM 10 H12S MY A 1 -3.573 1.583 -2.048 1.00 0.00 H +HETATM 11 C111 MY A 1 -3.349 0.136 -3.626 1.00 0.00 C +HETATM 12 H11R MY A 1 -2.931 0.075 -4.682 1.00 0.00 H +HETATM 13 H11S MY A 1 -4.364 -0.110 -3.692 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.633 -0.809 -2.670 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.564 -0.621 -2.550 1.00 0.00 H +HETATM 16 H10S MY A 1 -3.099 -0.678 -1.651 1.00 0.00 H +HETATM 17 C19 MY A 1 -2.823 -2.273 -3.100 1.00 0.00 C +HETATM 18 H9R MY A 1 -2.544 -2.948 -2.305 1.00 0.00 H +HETATM 19 H9S MY A 1 -2.238 -2.559 -3.953 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.254 -2.566 -3.629 1.00 0.00 C +HETATM 21 H8R MY A 1 -4.238 -2.372 -4.731 1.00 0.00 H +HETATM 22 H8S MY A 1 -5.013 -1.882 -3.295 1.00 0.00 H +HETATM 23 C17 MY A 1 -4.820 -3.946 -3.288 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.842 -3.985 -3.691 1.00 0.00 H +HETATM 25 H7S MY A 1 -4.227 -4.643 -3.831 1.00 0.00 H +HETATM 26 C16 MY A 1 -4.840 -4.243 -1.822 1.00 0.00 C +HETATM 27 H6R MY A 1 -3.800 -4.458 -1.652 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.286 -5.217 -1.620 1.00 0.00 H +HETATM 29 C15 MY A 1 -5.293 -3.199 -0.777 1.00 0.00 C +HETATM 30 H5R MY A 1 -4.537 -2.474 -0.663 1.00 0.00 H +HETATM 31 H5S MY A 1 -5.267 -3.636 0.245 1.00 0.00 H +HETATM 32 C14 MY A 1 -6.579 -2.344 -1.011 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.238 -2.465 -0.160 1.00 0.00 H +HETATM 34 H4S MY A 1 -7.227 -2.626 -1.873 1.00 0.00 H +HETATM 35 C13 MY A 1 -6.252 -0.813 -0.957 1.00 0.00 C +HETATM 36 H3R MY A 1 -5.359 -0.425 -1.447 1.00 0.00 H +HETATM 37 H3S MY A 1 -6.094 -0.677 0.183 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.546 -0.053 -1.403 1.00 0.00 C +HETATM 39 H2R MY A 1 -7.532 -0.058 -2.490 1.00 0.00 H +HETATM 40 H2S MY A 1 -8.467 -0.518 -0.974 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -3.998 -2.325 3.995 1.00 0.00 C -HETATM 43 O12 PGR B 1 -5.104 -2.042 4.091 1.00 0.00 O -HETATM 44 O11 PGR B 1 -2.920 -1.515 3.770 1.00 0.00 O -HETATM 45 C1 PGR B 1 -3.199 -0.213 3.191 1.00 0.00 C -HETATM 46 HR PGR B 1 -3.544 -0.270 2.203 1.00 0.00 H -HETATM 47 HS PGR B 1 -3.986 0.293 3.737 1.00 0.00 H -HETATM 48 C2 PGR B 1 -1.955 0.621 3.026 1.00 0.00 C -HETATM 49 HX PGR B 1 -1.557 0.611 4.051 1.00 0.00 H -HETATM 50 C3 PGR B 1 -1.090 0.032 1.946 1.00 0.00 C -HETATM 51 HA PGR B 1 -0.476 -0.751 2.327 1.00 0.00 H -HETATM 52 HB PGR B 1 -0.492 0.886 1.580 1.00 0.00 H -HETATM 53 O31 PGR B 1 -1.749 -0.493 0.824 1.00 0.00 O -HETATM 54 P31 PGR B 1 -2.010 -2.073 0.409 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.465 -2.357 0.990 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.652 -2.170 0.210 1.00 0.00 C -HETATM 57 H1A PGR B 1 -4.572 -1.164 -0.214 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.515 -2.303 0.858 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.861 -3.121 -1.018 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.438 -4.072 -0.833 1.00 0.00 H -HETATM 61 O35 PGR B 1 -4.239 -2.581 -2.225 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -3.302 -2.438 -1.961 1.00 0.00 H -HETATM 63 C33 PGR B 1 -6.326 -3.282 -1.384 1.00 0.00 C -HETATM 64 H3A PGR B 1 -6.794 -3.597 -0.442 1.00 0.00 H -HETATM 65 H3B PGR B 1 -6.784 -2.353 -1.801 1.00 0.00 H -HETATM 66 O33 PGR B 1 -1.110 -2.952 1.211 1.00 0.00 O -HETATM 67 O34 PGR B 1 -1.963 -2.109 -1.065 1.00 0.00 O -HETATM 68 O21 PGR B 1 -2.275 1.952 2.551 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.037 2.873 3.152 1.00 0.00 C -HETATM 70 O22 PGR B 1 -3.578 2.685 4.260 1.00 0.00 O -HETATM 71 O36 PGR B 1 -6.449 -4.333 -2.338 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -6.040 -3.911 -3.158 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.524 1.348 -0.860 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.616 1.839 -0.609 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.287 1.832 -0.650 1.00 0.00 O +HETATM 45 C1 PGR B 1 -6.068 2.923 0.188 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.356 2.738 1.238 1.00 0.00 H +HETATM 47 HS PGR B 1 -6.639 3.777 -0.085 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.564 3.156 0.339 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.245 3.486 -0.606 1.00 0.00 H +HETATM 50 C3 PGR B 1 -3.804 1.915 0.881 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.726 2.221 0.943 1.00 0.00 H +HETATM 52 HB PGR B 1 -3.959 1.064 0.196 1.00 0.00 H +HETATM 53 O31 PGR B 1 -4.152 1.523 2.219 1.00 0.00 O +HETATM 54 P31 PGR B 1 -4.674 0.058 2.435 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.176 -0.224 3.937 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.968 -0.006 5.008 1.00 0.00 C +HETATM 57 H1A PGR B 1 -5.947 -0.437 4.831 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.144 1.122 5.058 1.00 0.00 H +HETATM 59 C32 PGR B 1 -4.229 -0.674 6.288 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.902 -0.837 7.185 1.00 0.00 H +HETATM 61 O35 PGR B 1 -3.204 0.135 6.580 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -2.591 0.057 5.797 1.00 0.00 H +HETATM 63 C33 PGR B 1 -3.645 -2.087 5.981 1.00 0.00 C +HETATM 64 H3A PGR B 1 -3.227 -2.518 6.905 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.429 -2.741 5.590 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.028 -0.918 1.647 1.00 0.00 O +HETATM 67 O34 PGR B 1 -6.144 0.033 2.593 1.00 0.00 O +HETATM 68 O21 PGR B 1 -4.201 4.213 1.216 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.215 5.026 0.835 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.970 5.221 -0.327 1.00 0.00 O +HETATM 71 O36 PGR B 1 -2.572 -2.022 5.052 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -2.984 -1.646 4.179 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -1.081 7.786 -1.185 1.00 0.00 C -HETATM 75 H16R PA C 1 -0.467 8.570 -0.868 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.157 8.024 -0.962 1.00 0.00 H -HETATM 77 H16T PA C 1 -0.850 6.898 -0.671 1.00 0.00 H -HETATM 78 C115 PA C 1 -0.806 7.415 -2.607 1.00 0.00 C -HETATM 79 H15R PA C 1 -1.000 8.359 -3.198 1.00 0.00 H -HETATM 80 H15S PA C 1 0.284 7.206 -2.691 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.730 6.361 -3.181 1.00 0.00 C -HETATM 82 H14R PA C 1 -2.770 6.563 -2.974 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.657 5.405 -2.623 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.518 6.084 -4.647 1.00 0.00 C -HETATM 85 H13R PA C 1 -1.936 6.859 -5.279 1.00 0.00 H -HETATM 86 H13S PA C 1 -0.434 6.113 -5.008 1.00 0.00 H -HETATM 87 C112 PA C 1 -2.206 4.782 -5.119 1.00 0.00 C -HETATM 88 H12R PA C 1 -1.933 4.440 -6.086 1.00 0.00 H -HETATM 89 H12S PA C 1 -1.943 3.926 -4.478 1.00 0.00 H -HETATM 90 C111 PA C 1 -3.743 4.883 -5.075 1.00 0.00 C -HETATM 91 H11R PA C 1 -4.122 5.618 -5.788 1.00 0.00 H -HETATM 92 H11S PA C 1 -4.163 5.455 -4.298 1.00 0.00 H -HETATM 93 C110 PA C 1 -4.455 3.628 -5.118 1.00 0.00 C -HETATM 94 H10R PA C 1 -4.035 2.887 -5.898 1.00 0.00 H -HETATM 95 H10S PA C 1 -5.463 3.844 -5.466 1.00 0.00 H -HETATM 96 C19 PA C 1 -4.565 3.018 -3.698 1.00 0.00 C -HETATM 97 H9R PA C 1 -3.561 3.102 -3.215 1.00 0.00 H -HETATM 98 H9S PA C 1 -5.330 3.633 -3.196 1.00 0.00 H -HETATM 99 C18 PA C 1 -4.989 1.566 -3.532 1.00 0.00 C -HETATM 100 H8R PA C 1 -4.315 0.829 -3.871 1.00 0.00 H -HETATM 101 H8S PA C 1 -5.899 1.364 -4.163 1.00 0.00 H -HETATM 102 C17 PA C 1 -5.015 1.178 -2.074 1.00 0.00 C -HETATM 103 H7R PA C 1 -5.446 0.180 -1.985 1.00 0.00 H -HETATM 104 H7S PA C 1 -5.512 1.829 -1.446 1.00 0.00 H -HETATM 105 C16 PA C 1 -3.650 1.166 -1.386 1.00 0.00 C -HETATM 106 H6R PA C 1 -3.123 0.221 -1.492 1.00 0.00 H -HETATM 107 H6S PA C 1 -3.063 1.972 -1.867 1.00 0.00 H -HETATM 108 C15 PA C 1 -3.536 1.738 -0.026 1.00 0.00 C -HETATM 109 H5R PA C 1 -2.492 1.574 0.273 1.00 0.00 H -HETATM 110 H5S PA C 1 -4.052 1.101 0.702 1.00 0.00 H -HETATM 111 C14 PA C 1 -3.829 3.231 0.082 1.00 0.00 C -HETATM 112 H4R PA C 1 -4.861 3.496 0.238 1.00 0.00 H -HETATM 113 H4S PA C 1 -3.786 3.623 -0.988 1.00 0.00 H -HETATM 114 C13 PA C 1 -2.898 4.162 0.869 1.00 0.00 C -HETATM 115 H3R PA C 1 -3.015 5.176 0.335 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.938 3.852 0.685 1.00 0.00 H -HETATM 117 C12 PA C 1 -3.095 4.157 2.431 1.00 0.00 C -HETATM 118 H2R PA C 1 -4.005 4.614 2.684 1.00 0.00 H -HETATM 119 H2S PA C 1 -2.259 4.729 2.805 1.00 0.00 H +HETATM 74 C116 PA C 1 -2.839 -5.601 3.583 1.00 0.00 C +HETATM 75 H16R PA C 1 -3.615 -6.295 3.854 1.00 0.00 H +HETATM 76 H16S PA C 1 -2.882 -4.843 4.366 1.00 0.00 H +HETATM 77 H16T PA C 1 -1.824 -6.031 3.785 1.00 0.00 H +HETATM 78 C115 PA C 1 -2.968 -5.014 2.198 1.00 0.00 C +HETATM 79 H15R PA C 1 -3.830 -4.431 2.034 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.048 -5.854 1.547 1.00 0.00 H +HETATM 81 C114 PA C 1 -1.734 -4.209 1.870 1.00 0.00 C +HETATM 82 H14R PA C 1 -1.446 -3.516 2.684 1.00 0.00 H +HETATM 83 H14S PA C 1 -0.880 -4.820 1.817 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.014 -3.339 0.668 1.00 0.00 C +HETATM 85 H13R PA C 1 -2.395 -4.001 -0.093 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.939 -2.810 0.734 1.00 0.00 H +HETATM 87 C112 PA C 1 -0.892 -2.330 0.303 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.734 -2.083 -0.782 1.00 0.00 H +HETATM 89 H12S PA C 1 0.023 -2.841 0.501 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.846 -0.974 1.017 1.00 0.00 C +HETATM 91 H11R PA C 1 -1.625 -0.237 0.668 1.00 0.00 H +HETATM 92 H11S PA C 1 0.089 -0.410 0.815 1.00 0.00 H +HETATM 93 C110 PA C 1 -0.819 -1.005 2.577 1.00 0.00 C +HETATM 94 H10R PA C 1 -1.662 -1.608 2.942 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.009 -1.633 2.864 1.00 0.00 H +HETATM 96 C19 PA C 1 -0.523 0.362 3.279 1.00 0.00 C +HETATM 97 H9R PA C 1 -1.338 1.086 3.105 1.00 0.00 H +HETATM 98 H9S PA C 1 0.395 0.778 2.800 1.00 0.00 H +HETATM 99 C18 PA C 1 -0.348 0.417 4.737 1.00 0.00 C +HETATM 100 H8R PA C 1 -1.063 -0.195 5.250 1.00 0.00 H +HETATM 101 H8S PA C 1 0.570 -0.015 5.082 1.00 0.00 H +HETATM 102 C17 PA C 1 -0.578 1.809 5.317 1.00 0.00 C +HETATM 103 H7R PA C 1 -0.521 1.711 6.403 1.00 0.00 H +HETATM 104 H7S PA C 1 -1.657 2.080 5.143 1.00 0.00 H +HETATM 105 C16 PA C 1 0.132 3.003 4.652 1.00 0.00 C +HETATM 106 H6R PA C 1 1.248 3.092 4.890 1.00 0.00 H +HETATM 107 H6S PA C 1 0.182 2.798 3.542 1.00 0.00 H +HETATM 108 C15 PA C 1 -0.565 4.327 5.003 1.00 0.00 C +HETATM 109 H5R PA C 1 -1.435 4.178 5.651 1.00 0.00 H +HETATM 110 H5S PA C 1 0.170 4.848 5.628 1.00 0.00 H +HETATM 111 C14 PA C 1 -1.024 5.241 3.847 1.00 0.00 C +HETATM 112 H4R PA C 1 -0.103 5.617 3.377 1.00 0.00 H +HETATM 113 H4S PA C 1 -1.516 6.192 4.193 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.844 4.625 2.743 1.00 0.00 C +HETATM 115 H3R PA C 1 -2.620 3.918 3.104 1.00 0.00 H +HETATM 116 H3S PA C 1 -1.125 4.003 2.200 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.467 5.684 1.910 1.00 0.00 C +HETATM 118 H2R PA C 1 -3.118 6.196 2.672 1.00 0.00 H +HETATM 119 H2S PA C 1 -1.677 6.332 1.434 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 6.440 -2.360 0.481 1.00 0.00 C -HETATM 122 H18R ST D 1 6.994 -2.736 1.392 1.00 0.00 H -HETATM 123 H18S ST D 1 6.251 -1.299 0.712 1.00 0.00 H -HETATM 124 H18T ST D 1 7.130 -2.288 -0.383 1.00 0.00 H -HETATM 125 C117 ST D 1 5.058 -3.160 0.282 1.00 0.00 C -HETATM 126 H17R ST D 1 4.616 -2.792 -0.657 1.00 0.00 H -HETATM 127 H17S ST D 1 4.334 -2.892 1.044 1.00 0.00 H -HETATM 128 C116 ST D 1 5.181 -4.705 0.172 1.00 0.00 C -HETATM 129 H16R ST D 1 5.580 -5.039 1.111 1.00 0.00 H -HETATM 130 H16S ST D 1 6.042 -4.858 -0.495 1.00 0.00 H -HETATM 131 C115 ST D 1 3.882 -5.432 -0.246 1.00 0.00 C -HETATM 132 H15R ST D 1 3.146 -5.277 0.500 1.00 0.00 H -HETATM 133 H15S ST D 1 4.020 -6.543 -0.120 1.00 0.00 H -HETATM 134 C114 ST D 1 3.468 -5.144 -1.625 1.00 0.00 C -HETATM 135 H14R ST D 1 4.232 -5.207 -2.402 1.00 0.00 H -HETATM 136 H14S ST D 1 3.265 -4.112 -1.739 1.00 0.00 H -HETATM 137 C113 ST D 1 2.189 -5.866 -2.047 1.00 0.00 C -HETATM 138 H13R ST D 1 1.963 -5.446 -3.070 1.00 0.00 H -HETATM 139 H13S ST D 1 2.504 -6.857 -2.347 1.00 0.00 H -HETATM 140 C112 ST D 1 1.008 -5.863 -1.058 1.00 0.00 C -HETATM 141 H12R ST D 1 0.821 -4.856 -0.695 1.00 0.00 H -HETATM 142 H12S ST D 1 1.318 -6.413 -0.224 1.00 0.00 H -HETATM 143 C111 ST D 1 -0.308 -6.399 -1.547 1.00 0.00 C -HETATM 144 H11R ST D 1 -0.757 -6.883 -0.699 1.00 0.00 H -HETATM 145 H11S ST D 1 -0.135 -7.206 -2.278 1.00 0.00 H -HETATM 146 C110 ST D 1 -1.193 -5.429 -2.277 1.00 0.00 C -HETATM 147 H10R ST D 1 -1.492 -4.620 -1.687 1.00 0.00 H -HETATM 148 H10S ST D 1 -2.224 -5.827 -2.479 1.00 0.00 H -HETATM 149 C19 ST D 1 -0.715 -4.886 -3.582 1.00 0.00 C -HETATM 150 H9R ST D 1 -0.631 -5.750 -4.220 1.00 0.00 H -HETATM 151 H9S ST D 1 0.239 -4.323 -3.478 1.00 0.00 H -HETATM 152 C18 ST D 1 -1.691 -3.840 -4.144 1.00 0.00 C -HETATM 153 H8R ST D 1 -1.788 -2.902 -3.494 1.00 0.00 H -HETATM 154 H8S ST D 1 -2.727 -4.217 -4.127 1.00 0.00 H -HETATM 155 C17 ST D 1 -1.185 -3.174 -5.440 1.00 0.00 C -HETATM 156 H7R ST D 1 -1.022 -3.968 -6.146 1.00 0.00 H -HETATM 157 H7S ST D 1 -0.121 -2.810 -5.369 1.00 0.00 H -HETATM 158 C16 ST D 1 -2.008 -2.028 -6.067 1.00 0.00 C -HETATM 159 H6R ST D 1 -2.016 -2.189 -7.179 1.00 0.00 H -HETATM 160 H6S ST D 1 -3.091 -2.032 -5.747 1.00 0.00 H -HETATM 161 C15 ST D 1 -1.396 -0.675 -5.690 1.00 0.00 C -HETATM 162 H5R ST D 1 -1.954 0.252 -6.068 1.00 0.00 H -HETATM 163 H5S ST D 1 -0.463 -0.682 -6.207 1.00 0.00 H -HETATM 164 C14 ST D 1 -1.160 -0.400 -4.284 1.00 0.00 C -HETATM 165 H4R ST D 1 -2.111 -0.588 -3.724 1.00 0.00 H -HETATM 166 H4S ST D 1 -0.335 -0.986 -3.838 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.611 1.007 -4.058 1.00 0.00 C -HETATM 168 H3R ST D 1 -1.346 1.860 -4.188 1.00 0.00 H -HETATM 169 H3S ST D 1 0.106 1.240 -4.859 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.000 1.236 -2.659 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.715 0.931 -1.888 1.00 0.00 H -HETATM 172 H2S ST D 1 0.889 0.653 -2.382 1.00 0.00 H +HETATM 121 C118 ST D 1 1.315 -6.694 3.223 1.00 0.00 C +HETATM 122 H18R ST D 1 0.603 -6.447 2.436 1.00 0.00 H +HETATM 123 H18S ST D 1 0.894 -6.651 4.252 1.00 0.00 H +HETATM 124 H18T ST D 1 1.537 -7.759 3.109 1.00 0.00 H +HETATM 125 C117 ST D 1 2.527 -5.737 3.206 1.00 0.00 C +HETATM 126 H17R ST D 1 3.120 -5.878 2.236 1.00 0.00 H +HETATM 127 H17S ST D 1 3.259 -6.088 3.949 1.00 0.00 H +HETATM 128 C116 ST D 1 2.239 -4.261 3.247 1.00 0.00 C +HETATM 129 H16R ST D 1 1.787 -4.037 4.240 1.00 0.00 H +HETATM 130 H16S ST D 1 1.440 -4.091 2.468 1.00 0.00 H +HETATM 131 C115 ST D 1 3.422 -3.259 3.017 1.00 0.00 C +HETATM 132 H15R ST D 1 4.187 -3.405 3.784 1.00 0.00 H +HETATM 133 H15S ST D 1 3.886 -3.486 2.068 1.00 0.00 H +HETATM 134 C114 ST D 1 2.944 -1.804 2.927 1.00 0.00 C +HETATM 135 H14R ST D 1 2.891 -1.400 3.967 1.00 0.00 H +HETATM 136 H14S ST D 1 1.964 -1.812 2.347 1.00 0.00 H +HETATM 137 C113 ST D 1 3.934 -0.992 2.114 1.00 0.00 C +HETATM 138 H13R ST D 1 4.492 -1.569 1.379 1.00 0.00 H +HETATM 139 H13S ST D 1 4.647 -0.470 2.686 1.00 0.00 H +HETATM 140 C112 ST D 1 3.188 0.000 1.230 1.00 0.00 C +HETATM 141 H12R ST D 1 4.017 0.729 1.053 1.00 0.00 H +HETATM 142 H12S ST D 1 2.425 0.500 1.862 1.00 0.00 H +HETATM 143 C111 ST D 1 2.563 -0.454 -0.056 1.00 0.00 C +HETATM 144 H11R ST D 1 1.850 -1.235 0.221 1.00 0.00 H +HETATM 145 H11S ST D 1 3.352 -0.907 -0.630 1.00 0.00 H +HETATM 146 C110 ST D 1 2.077 0.737 -0.891 1.00 0.00 C +HETATM 147 H10R ST D 1 1.814 1.608 -0.320 1.00 0.00 H +HETATM 148 H10S ST D 1 3.040 1.077 -1.316 1.00 0.00 H +HETATM 149 C19 ST D 1 0.918 0.407 -1.821 1.00 0.00 C +HETATM 150 H9R ST D 1 0.525 1.307 -2.202 1.00 0.00 H +HETATM 151 H9S ST D 1 0.121 0.134 -1.264 1.00 0.00 H +HETATM 152 C18 ST D 1 1.001 -0.684 -2.936 1.00 0.00 C +HETATM 153 H8R ST D 1 0.147 -0.463 -3.542 1.00 0.00 H +HETATM 154 H8S ST D 1 0.879 -1.686 -2.554 1.00 0.00 H +HETATM 155 C17 ST D 1 2.283 -0.733 -3.728 1.00 0.00 C +HETATM 156 H7R ST D 1 2.909 -1.273 -3.004 1.00 0.00 H +HETATM 157 H7S ST D 1 2.156 -1.415 -4.570 1.00 0.00 H +HETATM 158 C16 ST D 1 3.014 0.539 -4.208 1.00 0.00 C +HETATM 159 H6R ST D 1 3.293 0.949 -3.297 1.00 0.00 H +HETATM 160 H6S ST D 1 3.976 0.483 -4.650 1.00 0.00 H +HETATM 161 C15 ST D 1 1.965 1.536 -4.805 1.00 0.00 C +HETATM 162 H5R ST D 1 1.066 1.555 -4.232 1.00 0.00 H +HETATM 163 H5S ST D 1 2.573 2.408 -4.854 1.00 0.00 H +HETATM 164 C14 ST D 1 1.526 1.379 -6.228 1.00 0.00 C +HETATM 165 H4R ST D 1 2.483 1.442 -6.771 1.00 0.00 H +HETATM 166 H4S ST D 1 1.231 0.303 -6.451 1.00 0.00 H +HETATM 167 C13 ST D 1 0.396 2.349 -6.647 1.00 0.00 C +HETATM 168 H3R ST D 1 0.835 3.321 -6.354 1.00 0.00 H +HETATM 169 H3S ST D 1 0.069 2.400 -7.690 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.893 2.277 -5.852 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.747 1.588 -5.013 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.714 1.813 -6.386 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 0.362 2.666 -2.325 1.00 0.00 C -HETATM 175 O12 PGR E 1 0.397 3.574 -3.197 1.00 0.00 O -HETATM 176 O11 PGR E 1 0.632 2.847 -1.061 1.00 0.00 O -HETATM 177 C1 PGR E 1 0.886 4.180 -0.570 1.00 0.00 C -HETATM 178 HR PGR E 1 1.657 4.570 -1.116 1.00 0.00 H -HETATM 179 HS PGR E 1 0.009 4.767 -0.854 1.00 0.00 H -HETATM 180 C2 PGR E 1 1.080 4.186 1.000 1.00 0.00 C -HETATM 181 HX PGR E 1 0.350 3.606 1.533 1.00 0.00 H -HETATM 182 C3 PGR E 1 1.045 5.644 1.424 1.00 0.00 C -HETATM 183 HA PGR E 1 0.274 6.284 0.970 1.00 0.00 H -HETATM 184 HB PGR E 1 2.044 5.999 1.075 1.00 0.00 H -HETATM 185 O31 PGR E 1 1.115 5.863 2.823 1.00 0.00 O -HETATM 186 P31 PGR E 1 0.638 7.261 3.344 1.00 0.00 P -HETATM 187 O32 PGR E 1 -0.872 6.973 3.792 1.00 0.00 O -HETATM 188 C31 PGR E 1 -1.238 6.467 5.068 1.00 0.00 C -HETATM 189 H1A PGR E 1 -2.277 6.389 5.174 1.00 0.00 H -HETATM 190 H1B PGR E 1 -0.930 7.275 5.785 1.00 0.00 H -HETATM 191 C32 PGR E 1 -0.401 5.200 5.447 1.00 0.00 C -HETATM 192 H2A PGR E 1 0.676 5.341 5.490 1.00 0.00 H -HETATM 193 O35 PGR E 1 -0.583 4.178 4.487 1.00 0.00 O -HETATM 194 HO5A PGR E 1 -0.152 4.485 3.654 1.00 0.00 H -HETATM 195 C33 PGR E 1 -0.895 4.628 6.820 1.00 0.00 C -HETATM 196 H3A PGR E 1 -0.261 3.758 7.000 1.00 0.00 H -HETATM 197 H3B PGR E 1 -0.749 5.472 7.548 1.00 0.00 H -HETATM 198 O33 PGR E 1 0.785 8.074 2.151 1.00 0.00 O -HETATM 199 O34 PGR E 1 1.357 7.553 4.563 1.00 0.00 O -HETATM 200 O21 PGR E 1 2.311 3.586 1.454 1.00 0.00 O -HETATM 201 C21 PGR E 1 3.523 3.925 1.074 1.00 0.00 C -HETATM 202 O22 PGR E 1 3.779 4.652 0.156 1.00 0.00 O -HETATM 203 O36 PGR E 1 -2.316 4.338 6.798 1.00 0.00 O -HETATM 204 HO6A PGR E 1 -2.480 3.829 5.977 1.00 0.00 H +HETATM 174 C11 PGR E 1 -1.229 3.658 -5.389 1.00 0.00 C +HETATM 175 O12 PGR E 1 -1.939 4.425 -6.016 1.00 0.00 O +HETATM 176 O11 PGR E 1 -0.783 3.961 -4.125 1.00 0.00 O +HETATM 177 C1 PGR E 1 -1.057 5.201 -3.403 1.00 0.00 C +HETATM 178 HR PGR E 1 -0.862 6.087 -4.022 1.00 0.00 H +HETATM 179 HS PGR E 1 -2.096 5.229 -3.024 1.00 0.00 H +HETATM 180 C2 PGR E 1 -0.194 5.426 -2.163 1.00 0.00 C +HETATM 181 HX PGR E 1 -0.658 6.179 -1.571 1.00 0.00 H +HETATM 182 C3 PGR E 1 0.097 4.082 -1.409 1.00 0.00 C +HETATM 183 HA PGR E 1 0.907 3.575 -1.865 1.00 0.00 H +HETATM 184 HB PGR E 1 -0.812 3.546 -1.499 1.00 0.00 H +HETATM 185 O31 PGR E 1 0.147 4.316 -0.022 1.00 0.00 O +HETATM 186 P31 PGR E 1 1.477 4.924 0.583 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.621 3.983 1.913 1.00 0.00 O +HETATM 188 C31 PGR E 1 2.855 3.321 2.262 1.00 0.00 C +HETATM 189 H1A PGR E 1 3.315 3.060 1.275 1.00 0.00 H +HETATM 190 H1B PGR E 1 2.719 2.452 2.835 1.00 0.00 H +HETATM 191 C32 PGR E 1 3.889 4.137 3.040 1.00 0.00 C +HETATM 192 H2A PGR E 1 4.788 3.541 2.990 1.00 0.00 H +HETATM 193 O35 PGR E 1 3.511 4.286 4.505 1.00 0.00 O +HETATM 194 HO5A PGR E 1 2.833 5.018 4.431 1.00 0.00 H +HETATM 195 C33 PGR E 1 4.243 5.618 2.510 1.00 0.00 C +HETATM 196 H3A PGR E 1 5.102 5.971 3.050 1.00 0.00 H +HETATM 197 H3B PGR E 1 4.429 5.497 1.492 1.00 0.00 H +HETATM 198 O33 PGR E 1 1.301 6.341 1.049 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.606 4.615 -0.296 1.00 0.00 O +HETATM 200 O21 PGR E 1 1.116 5.978 -2.550 1.00 0.00 O +HETATM 201 C21 PGR E 1 1.954 5.341 -3.455 1.00 0.00 C +HETATM 202 O22 PGR E 1 1.586 4.661 -4.363 1.00 0.00 O +HETATM 203 O36 PGR E 1 3.263 6.601 2.839 1.00 0.00 O +HETATM 204 HO6A PGR E 1 2.490 6.604 2.219 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 4.575 3.057 1.698 1.00 0.00 C -HETATM 207 H2R OL F 1 5.613 3.412 1.378 1.00 0.00 H -HETATM 208 H2S OL F 1 4.540 3.187 2.777 1.00 0.00 H -HETATM 209 C13 OL F 1 4.302 1.586 1.423 1.00 0.00 C -HETATM 210 H3R OL F 1 3.917 1.582 0.409 1.00 0.00 H -HETATM 211 H3S OL F 1 5.249 1.093 1.280 1.00 0.00 H -HETATM 212 C14 OL F 1 3.268 0.895 2.399 1.00 0.00 C -HETATM 213 H4R OL F 1 3.667 0.867 3.370 1.00 0.00 H -HETATM 214 H4S OL F 1 2.373 1.516 2.562 1.00 0.00 H -HETATM 215 C15 OL F 1 2.994 -0.502 1.933 1.00 0.00 C -HETATM 216 H5R OL F 1 3.918 -1.116 1.935 1.00 0.00 H -HETATM 217 H5S OL F 1 2.349 -0.983 2.727 1.00 0.00 H -HETATM 218 C16 OL F 1 2.396 -0.588 0.517 1.00 0.00 C -HETATM 219 H6R OL F 1 3.099 -0.378 -0.245 1.00 0.00 H -HETATM 220 H6S OL F 1 1.599 0.170 0.355 1.00 0.00 H -HETATM 221 C17 OL F 1 1.700 -1.922 0.189 1.00 0.00 C -HETATM 222 H7R OL F 1 2.384 -2.778 0.364 1.00 0.00 H -HETATM 223 H7S OL F 1 0.862 -2.042 0.843 1.00 0.00 H -HETATM 224 C18 OL F 1 1.080 -1.932 -1.216 1.00 0.00 C -HETATM 225 H8R OL F 1 0.368 -2.703 -1.401 1.00 0.00 H -HETATM 226 H8S OL F 1 0.524 -1.017 -1.378 1.00 0.00 H -HETATM 227 C19 OL F 1 2.180 -2.148 -2.144 1.00 0.00 C -HETATM 228 H9R OL F 1 3.173 -2.087 -1.696 1.00 0.00 H -HETATM 229 C110 OL F 1 2.086 -2.219 -3.498 1.00 0.00 C -HETATM 230 H10R OL F 1 1.106 -2.224 -3.949 1.00 0.00 H -HETATM 231 C111 OL F 1 3.262 -2.608 -4.318 1.00 0.00 C -HETATM 232 H11R OL F 1 2.949 -3.451 -4.933 1.00 0.00 H -HETATM 233 H11S OL F 1 4.139 -2.768 -3.648 1.00 0.00 H -HETATM 234 C112 OL F 1 3.657 -1.485 -5.201 1.00 0.00 C -HETATM 235 H12R OL F 1 4.412 -1.989 -5.894 1.00 0.00 H -HETATM 236 H12S OL F 1 2.826 -1.119 -5.917 1.00 0.00 H -HETATM 237 C113 OL F 1 4.514 -0.505 -4.383 1.00 0.00 C -HETATM 238 H13R OL F 1 5.339 -0.905 -3.920 1.00 0.00 H -HETATM 239 H13S OL F 1 5.080 0.088 -5.109 1.00 0.00 H -HETATM 240 C114 OL F 1 3.843 0.580 -3.563 1.00 0.00 C -HETATM 241 H14R OL F 1 3.111 1.129 -4.250 1.00 0.00 H -HETATM 242 H14S OL F 1 3.256 0.213 -2.747 1.00 0.00 H -HETATM 243 C115 OL F 1 4.807 1.560 -2.879 1.00 0.00 C -HETATM 244 H15R OL F 1 5.508 1.917 -3.590 1.00 0.00 H -HETATM 245 H15S OL F 1 5.321 1.010 -2.029 1.00 0.00 H -HETATM 246 C116 OL F 1 4.276 2.912 -2.387 1.00 0.00 C -HETATM 247 H16R OL F 1 3.405 2.812 -1.692 1.00 0.00 H -HETATM 248 H16S OL F 1 5.037 3.356 -1.783 1.00 0.00 H -HETATM 249 C117 OL F 1 3.995 3.795 -3.530 1.00 0.00 C -HETATM 250 H17R OL F 1 4.500 3.629 -4.433 1.00 0.00 H -HETATM 251 H17S OL F 1 2.969 3.638 -3.865 1.00 0.00 H -HETATM 252 C118 OL F 1 4.098 5.270 -3.257 1.00 0.00 C -HETATM 253 H18R OL F 1 3.895 5.808 -4.185 1.00 0.00 H -HETATM 254 H18S OL F 1 3.385 5.645 -2.548 1.00 0.00 H -HETATM 255 H18T OL F 1 5.137 5.560 -2.878 1.00 0.00 H +HETATM 206 C12 OL F 1 3.389 5.644 -3.123 1.00 0.00 C +HETATM 207 H2R OL F 1 3.788 6.362 -3.811 1.00 0.00 H +HETATM 208 H2S OL F 1 3.467 6.236 -2.203 1.00 0.00 H +HETATM 209 C13 OL F 1 4.136 4.323 -3.012 1.00 0.00 C +HETATM 210 H3R OL F 1 3.474 3.618 -2.473 1.00 0.00 H +HETATM 211 H3S OL F 1 4.209 3.798 -4.048 1.00 0.00 H +HETATM 212 C14 OL F 1 5.560 4.461 -2.466 1.00 0.00 C +HETATM 213 H4R OL F 1 5.967 5.151 -3.219 1.00 0.00 H +HETATM 214 H4S OL F 1 5.526 5.035 -1.543 1.00 0.00 H +HETATM 215 C15 OL F 1 6.324 3.206 -2.516 1.00 0.00 C +HETATM 216 H5R OL F 1 7.421 3.243 -2.378 1.00 0.00 H +HETATM 217 H5S OL F 1 6.101 2.830 -3.520 1.00 0.00 H +HETATM 218 C16 OL F 1 5.936 2.054 -1.634 1.00 0.00 C +HETATM 219 H6R OL F 1 6.193 2.408 -0.600 1.00 0.00 H +HETATM 220 H6S OL F 1 4.850 2.004 -1.790 1.00 0.00 H +HETATM 221 C17 OL F 1 6.653 0.731 -1.903 1.00 0.00 C +HETATM 222 H7R OL F 1 6.237 0.387 -2.899 1.00 0.00 H +HETATM 223 H7S OL F 1 7.722 0.866 -2.060 1.00 0.00 H +HETATM 224 C18 OL F 1 6.613 -0.143 -0.632 1.00 0.00 C +HETATM 225 H8R OL F 1 7.009 0.355 0.226 1.00 0.00 H +HETATM 226 H8S OL F 1 5.602 -0.415 -0.241 1.00 0.00 H +HETATM 227 C19 OL F 1 7.449 -1.371 -0.851 1.00 0.00 C +HETATM 228 H9R OL F 1 8.499 -1.288 -0.832 1.00 0.00 H +HETATM 229 C110 OL F 1 6.941 -2.569 -1.218 1.00 0.00 C +HETATM 230 H10R OL F 1 7.641 -3.361 -1.472 1.00 0.00 H +HETATM 231 C111 OL F 1 5.515 -2.930 -1.197 1.00 0.00 C +HETATM 232 H11R OL F 1 5.315 -3.155 -0.164 1.00 0.00 H +HETATM 233 H11S OL F 1 4.958 -2.059 -1.526 1.00 0.00 H +HETATM 234 C112 OL F 1 5.173 -3.998 -2.252 1.00 0.00 C +HETATM 235 H12R OL F 1 5.400 -3.711 -3.287 1.00 0.00 H +HETATM 236 H12S OL F 1 5.817 -4.820 -2.021 1.00 0.00 H +HETATM 237 C113 OL F 1 3.700 -4.445 -2.338 1.00 0.00 C +HETATM 238 H13R OL F 1 3.112 -3.705 -2.787 1.00 0.00 H +HETATM 239 H13S OL F 1 3.586 -5.188 -3.066 1.00 0.00 H +HETATM 240 C114 OL F 1 3.192 -4.960 -0.999 1.00 0.00 C +HETATM 241 H14R OL F 1 3.960 -5.429 -0.393 1.00 0.00 H +HETATM 242 H14S OL F 1 3.111 -4.082 -0.337 1.00 0.00 H +HETATM 243 C115 OL F 1 1.846 -5.740 -1.023 1.00 0.00 C +HETATM 244 H15R OL F 1 1.810 -6.524 -1.758 1.00 0.00 H +HETATM 245 H15S OL F 1 1.790 -6.132 0.043 1.00 0.00 H +HETATM 246 C116 OL F 1 0.676 -4.851 -1.256 1.00 0.00 C +HETATM 247 H16R OL F 1 0.187 -4.684 -0.318 1.00 0.00 H +HETATM 248 H16S OL F 1 0.975 -3.905 -1.696 1.00 0.00 H +HETATM 249 C117 OL F 1 -0.348 -5.532 -2.172 1.00 0.00 C +HETATM 250 H17R OL F 1 -1.274 -4.814 -2.117 1.00 0.00 H +HETATM 251 H17S OL F 1 -0.027 -5.634 -3.235 1.00 0.00 H +HETATM 252 C118 OL F 1 -1.051 -6.734 -1.595 1.00 0.00 C +HETATM 253 H18R OL F 1 -1.866 -7.056 -2.164 1.00 0.00 H +HETATM 254 H18S OL F 1 -1.488 -6.587 -0.657 1.00 0.00 H +HETATM 255 H18T OL F 1 -0.329 -7.495 -1.561 1.00 0.00 H TER 256 OL F 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/lipid.05/test.json b/amber/test/cases/lipid.05/test.json index 662ce997..f843dffc 100644 --- a/amber/test/cases/lipid.05/test.json +++ b/amber/test/cases/lipid.05/test.json @@ -1,10 +1,14 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] - ] -] \ No newline at end of file + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.05/test.pdb b/amber/test/cases/lipid.05/test.pdb index 81003a3c..f223f678 100644 --- a/amber/test/cases/lipid.05/test.pdb +++ b/amber/test/cases/lipid.05/test.pdb @@ -1,1352 +1,1352 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C116 AR A 1 -5.613 3.353 -3.092 1.00 0.00 C -HETATM 2 H16R AR A 1 -6.417 4.165 -2.719 1.00 0.00 H -HETATM 3 H16S AR A 1 -5.167 3.277 -2.044 1.00 0.00 H -HETATM 4 C115 AR A 1 -6.341 2.081 -3.397 1.00 0.00 C -HETATM 5 H15R AR A 1 -6.990 2.134 -4.283 1.00 0.00 H -HETATM 6 C114 AR A 1 -6.132 0.895 -2.921 1.00 0.00 C -HETATM 7 H14R AR A 1 -6.605 0.133 -3.355 1.00 0.00 H -HETATM 8 C113 AR A 1 -5.151 0.454 -1.773 1.00 0.00 C -HETATM 9 H13R AR A 1 -4.332 1.093 -1.809 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.648 -0.638 -2.158 1.00 0.00 H -HETATM 11 C112 AR A 1 -5.907 0.493 -0.491 1.00 0.00 C -HETATM 12 H12R AR A 1 -5.800 1.322 0.125 1.00 0.00 H -HETATM 13 C111 AR A 1 -6.635 -0.529 0.091 1.00 0.00 C -HETATM 14 H11R AR A 1 -7.099 -0.108 1.028 1.00 0.00 H -HETATM 15 C110 AR A 1 -6.994 -1.731 -0.679 1.00 0.00 C -HETATM 16 H10R AR A 1 -6.916 -1.587 -1.706 1.00 0.00 H -HETATM 17 H10S AR A 1 -8.189 -1.934 -0.464 1.00 0.00 H -HETATM 18 C19 AR A 1 -6.508 -2.991 -0.125 1.00 0.00 C -HETATM 19 H9R AR A 1 -6.026 -3.596 -0.960 1.00 0.00 H -HETATM 20 C18 AR A 1 -6.249 -3.315 0.998 1.00 0.00 C -HETATM 21 H8R AR A 1 -5.750 -4.259 1.021 1.00 0.00 H -HETATM 22 C17 AR A 1 -6.529 -2.559 2.238 1.00 0.00 C -HETATM 23 H7R AR A 1 -6.559 -3.630 2.802 1.00 0.00 H -HETATM 24 H7S AR A 1 -7.516 -2.179 2.377 1.00 0.00 H -HETATM 25 C16 AR A 1 -5.503 -1.778 3.053 1.00 0.00 C -HETATM 26 H6R AR A 1 -5.893 -1.167 3.874 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.309 -1.424 2.642 1.00 0.00 C -HETATM 28 H5R AR A 1 -3.762 -0.910 3.432 1.00 0.00 H -HETATM 29 C14 AR A 1 -3.647 -2.093 1.388 1.00 0.00 C -HETATM 30 H4R AR A 1 -3.726 -1.460 0.462 1.00 0.00 H -HETATM 31 H4S AR A 1 -3.590 -3.113 1.000 1.00 0.00 H -HETATM 32 C13 AR A 1 -2.089 -2.030 1.599 1.00 0.00 C -HETATM 33 H3R AR A 1 -1.891 -2.951 1.050 1.00 0.00 H -HETATM 34 H3S AR A 1 -2.047 -2.496 2.703 1.00 0.00 H -HETATM 35 C12 AR A 1 -1.396 -0.734 1.317 1.00 0.00 C -HETATM 36 H2R AR A 1 -0.467 -0.922 1.778 1.00 0.00 H -HETATM 37 H2S AR A 1 -1.652 -0.098 1.860 1.00 0.00 H -HETATM 38 C117 AR A 1 -4.354 3.605 -3.887 1.00 0.00 C -HETATM 39 H17R AR A 1 -3.668 2.887 -3.712 1.00 0.00 H -HETATM 40 H17S AR A 1 -4.660 3.413 -4.881 1.00 0.00 H -HETATM 41 C118 AR A 1 -3.681 5.017 -3.600 1.00 0.00 C -HETATM 42 H18R AR A 1 -4.192 5.702 -4.150 1.00 0.00 H -HETATM 43 H18S AR A 1 -3.459 5.269 -2.624 1.00 0.00 H -HETATM 44 C119 AR A 1 -2.230 4.946 -4.041 1.00 0.00 C -HETATM 45 H19R AR A 1 -1.767 3.908 -3.718 1.00 0.00 H -HETATM 46 H19S AR A 1 -2.092 4.744 -5.127 1.00 0.00 H -HETATM 47 C120 AR A 1 -1.237 6.199 -3.680 1.00 0.00 C -HETATM 48 H20R AR A 1 -0.303 6.201 -4.204 1.00 0.00 H -HETATM 49 H20S AR A 1 -1.252 6.135 -2.614 1.00 0.00 H -HETATM 50 H20T AR A 1 -1.770 7.017 -4.170 1.00 0.00 H -HETATM 51 C2 SPM A 2 -0.432 1.414 -1.555 1.00 0.00 C -HETATM 52 HX SPM A 2 -1.355 1.367 -2.070 1.00 0.00 H -HETATM 53 C3 SPM A 2 0.543 0.580 -2.525 1.00 0.00 C -HETATM 54 HA SPM A 2 0.617 -0.322 -1.899 1.00 0.00 H -HETATM 55 HB SPM A 2 1.431 1.084 -2.640 1.00 0.00 H -HETATM 56 O31 SPM A 2 -0.006 0.354 -3.838 1.00 0.00 O -HETATM 57 P31 SPM A 2 0.123 1.328 -5.067 1.00 0.00 P -HETATM 58 O32 SPM A 2 -1.388 1.902 -5.123 1.00 0.00 O -HETATM 59 C31 SPM A 2 -2.310 1.045 -5.741 1.00 0.00 C -HETATM 60 H1A SPM A 2 -1.939 0.580 -6.645 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.173 1.621 -6.036 1.00 0.00 H -HETATM 62 C32 SPM A 2 -2.851 0.069 -4.746 1.00 0.00 C -HETATM 63 H2A SPM A 2 -3.957 0.350 -4.640 1.00 0.00 H -HETATM 64 H2B SPM A 2 -2.424 0.428 -3.831 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.589 -1.387 -4.883 1.00 0.00 N -HETATM 66 C33 SPM A 2 -3.497 -1.841 -6.024 1.00 0.00 C -HETATM 67 H3A SPM A 2 -4.491 -1.562 -5.946 1.00 0.00 H -HETATM 68 H3B SPM A 2 -3.221 -1.487 -7.168 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.247 -2.935 -5.882 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.220 -1.778 -5.380 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.055 -2.898 -5.166 1.00 0.00 H -HETATM 72 H4B SPM A 2 -0.982 -1.375 -6.293 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.607 -1.349 -4.580 1.00 0.00 H -HETATM 74 C35 SPM A 2 -3.134 -2.055 -3.720 1.00 0.00 C -HETATM 75 H5A SPM A 2 -2.868 -1.793 -2.706 1.00 0.00 H -HETATM 76 H5B SPM A 2 -4.088 -2.254 -3.773 1.00 0.00 H -HETATM 77 H5C SPM A 2 -2.727 -2.995 -4.043 1.00 0.00 H -HETATM 78 O33 SPM A 2 0.344 0.559 -6.253 1.00 0.00 O -HETATM 79 O34 SPM A 2 0.849 2.510 -4.770 1.00 0.00 O -HETATM 80 N11 SPM A 2 -0.626 0.698 -0.314 1.00 0.00 N -HETATM 81 H11 SPM A 2 -0.456 1.224 0.712 1.00 0.00 H -HETATM 82 C11 SPM A 2 -1.471 -0.390 -0.087 1.00 0.00 C -HETATM 83 O12 SPM A 2 -1.893 -0.966 -1.027 1.00 0.00 O -HETATM 84 C1 SPM A 2 -0.253 2.995 -1.497 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.091 3.247 -2.641 1.00 0.00 H -HETATM 86 O22 SPM A 2 0.909 3.342 -0.757 1.00 0.00 O -HETATM 87 H22 SPM A 2 1.127 4.305 -0.954 1.00 0.00 H +HETATM 1 C116 AR A 1 -8.020 -0.783 -1.398 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.990 -0.943 -1.773 1.00 0.00 H +HETATM 3 H16S AR A 1 -8.153 -0.518 -0.363 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.205 -2.057 -1.441 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.359 -2.676 -2.316 1.00 0.00 H +HETATM 6 C114 AR A 1 -6.177 -2.347 -0.689 1.00 0.00 C +HETATM 7 H14R AR A 1 -5.627 -3.284 -0.817 1.00 0.00 H +HETATM 8 C113 AR A 1 -5.727 -1.527 0.476 1.00 0.00 C +HETATM 9 H13R AR A 1 -6.097 -0.524 0.387 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.675 -1.547 0.397 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.225 -2.076 1.768 1.00 0.00 C +HETATM 12 H12R AR A 1 -7.258 -2.385 1.713 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.441 -2.199 2.852 1.00 0.00 C +HETATM 14 H11R AR A 1 -5.827 -2.625 3.771 1.00 0.00 H +HETATM 15 C110 AR A 1 -4.024 -1.599 2.995 1.00 0.00 C +HETATM 16 H10R AR A 1 -4.026 -0.579 2.526 1.00 0.00 H +HETATM 17 H10S AR A 1 -3.336 -2.221 2.444 1.00 0.00 H +HETATM 18 C19 AR A 1 -3.630 -1.702 4.457 1.00 0.00 C +HETATM 19 H9R AR A 1 -3.964 -2.527 5.032 1.00 0.00 H +HETATM 20 C18 AR A 1 -3.108 -0.673 5.106 1.00 0.00 C +HETATM 21 H8R AR A 1 -2.902 -0.742 6.172 1.00 0.00 H +HETATM 22 C17 AR A 1 -2.353 0.537 4.460 1.00 0.00 C +HETATM 23 H7R AR A 1 -2.414 0.418 3.363 1.00 0.00 H +HETATM 24 H7S AR A 1 -1.292 0.658 4.782 1.00 0.00 H +HETATM 25 C16 AR A 1 -2.983 1.866 4.951 1.00 0.00 C +HETATM 26 H6R AR A 1 -2.639 2.083 5.966 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.862 2.640 4.334 1.00 0.00 C +HETATM 28 H5R AR A 1 -4.192 3.534 4.934 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.390 2.531 2.901 1.00 0.00 C +HETATM 30 H4R AR A 1 -5.407 2.400 2.943 1.00 0.00 H +HETATM 31 H4S AR A 1 -4.003 1.669 2.477 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.059 3.710 1.970 1.00 0.00 C +HETATM 33 H3R AR A 1 -3.015 4.040 1.977 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.588 4.629 2.299 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.592 3.524 0.489 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.293 4.407 -0.038 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.715 3.548 0.413 1.00 0.00 H +HETATM 38 C117 AR A 1 -7.226 0.358 -2.168 1.00 0.00 C +HETATM 39 H17R AR A 1 -6.246 0.408 -1.773 1.00 0.00 H +HETATM 40 H17S AR A 1 -7.106 0.157 -3.250 1.00 0.00 H +HETATM 41 C118 AR A 1 -7.737 1.757 -2.029 1.00 0.00 C +HETATM 42 H18R AR A 1 -8.747 1.701 -2.447 1.00 0.00 H +HETATM 43 H18S AR A 1 -7.868 2.060 -0.956 1.00 0.00 H +HETATM 44 C119 AR A 1 -6.811 2.686 -2.897 1.00 0.00 C +HETATM 45 H19R AR A 1 -5.853 2.710 -2.368 1.00 0.00 H +HETATM 46 H19S AR A 1 -6.718 2.324 -3.955 1.00 0.00 H +HETATM 47 C120 AR A 1 -7.263 4.182 -3.051 1.00 0.00 C +HETATM 48 H20R AR A 1 -6.398 4.773 -3.407 1.00 0.00 H +HETATM 49 H20S AR A 1 -7.660 4.537 -2.090 1.00 0.00 H +HETATM 50 H20T AR A 1 -8.087 4.217 -3.762 1.00 0.00 H +HETATM 51 C2 SPM A 2 -2.751 1.445 -2.173 1.00 0.00 C +HETATM 52 HX SPM A 2 -2.411 1.933 -3.109 1.00 0.00 H +HETATM 53 C3 SPM A 2 -3.610 0.222 -2.544 1.00 0.00 C +HETATM 54 HA SPM A 2 -4.294 -0.096 -1.773 1.00 0.00 H +HETATM 55 HB SPM A 2 -3.016 -0.647 -2.687 1.00 0.00 H +HETATM 56 O31 SPM A 2 -4.369 0.442 -3.755 1.00 0.00 O +HETATM 57 P31 SPM A 2 -4.088 -0.441 -4.987 1.00 0.00 P +HETATM 58 O32 SPM A 2 -4.957 -1.876 -4.900 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.611 -2.764 -3.852 1.00 0.00 C +HETATM 60 H1A SPM A 2 -5.479 -3.105 -3.404 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.947 -2.260 -3.156 1.00 0.00 H +HETATM 62 C32 SPM A 2 -4.078 -4.053 -4.446 1.00 0.00 C +HETATM 63 H2A SPM A 2 -4.802 -4.275 -5.234 1.00 0.00 H +HETATM 64 H2B SPM A 2 -4.103 -4.768 -3.707 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.661 -4.092 -5.058 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.603 -3.443 -6.407 1.00 0.00 C +HETATM 67 H3A SPM A 2 -2.448 -2.382 -6.183 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.719 -3.890 -6.860 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.521 -3.603 -6.942 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.615 -3.447 -4.207 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.913 -2.432 -3.927 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.489 -3.999 -3.264 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.665 -3.375 -4.711 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.301 -5.497 -5.241 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.336 -5.541 -5.744 1.00 0.00 H +HETATM 76 H5B SPM A 2 -2.363 -5.994 -4.260 1.00 0.00 H +HETATM 77 H5C SPM A 2 -3.100 -5.806 -5.902 1.00 0.00 H +HETATM 78 O33 SPM A 2 -2.674 -0.781 -4.901 1.00 0.00 O +HETATM 79 O34 SPM A 2 -4.536 0.283 -6.174 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.497 2.475 -1.393 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.287 3.438 -1.663 1.00 0.00 H +HETATM 82 C11 SPM A 2 -4.167 2.283 -0.238 1.00 0.00 C +HETATM 83 O12 SPM A 2 -4.403 1.183 0.188 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.437 1.018 -1.495 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.809 1.881 -1.341 1.00 0.00 H +HETATM 86 O22 SPM A 2 -0.653 0.138 -2.302 1.00 0.00 O +HETATM 87 H22 SPM A 2 -0.741 0.377 -3.273 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 0.978 7.268 0.914 1.00 0.00 C -HETATM 90 H16R SA B 1 0.370 8.003 1.438 1.00 0.00 H -HETATM 91 H16S SA B 1 0.032 6.789 0.436 1.00 0.00 H -HETATM 92 H16T SA B 1 1.867 7.718 0.353 1.00 0.00 H -HETATM 93 C115 SA B 1 1.613 6.216 1.849 1.00 0.00 C -HETATM 94 H15R SA B 1 2.657 6.632 2.465 1.00 0.00 H -HETATM 95 H15S SA B 1 1.987 5.425 1.141 1.00 0.00 H -HETATM 96 C114 SA B 1 0.618 5.432 2.736 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.144 4.915 1.986 1.00 0.00 H -HETATM 98 H14S SA B 1 0.179 5.960 3.579 1.00 0.00 H -HETATM 99 C113 SA B 1 1.415 4.384 3.467 1.00 0.00 C -HETATM 100 H13R SA B 1 2.354 4.949 3.912 1.00 0.00 H -HETATM 101 H13S SA B 1 1.935 3.784 2.834 1.00 0.00 H -HETATM 102 C112 SA B 1 0.725 3.633 4.733 1.00 0.00 C -HETATM 103 H12R SA B 1 0.578 4.590 5.420 1.00 0.00 H -HETATM 104 H12S SA B 1 1.425 3.024 5.421 1.00 0.00 H -HETATM 105 C111 SA B 1 -0.473 2.942 4.250 1.00 0.00 C -HETATM 106 H11R SA B 1 -0.299 2.075 3.446 1.00 0.00 H -HETATM 107 H11S SA B 1 -1.281 3.732 3.852 1.00 0.00 H -HETATM 108 C110 SA B 1 -1.277 2.375 5.381 1.00 0.00 C -HETATM 109 H10R SA B 1 -1.440 3.150 6.293 1.00 0.00 H -HETATM 110 H10S SA B 1 -0.528 1.564 5.911 1.00 0.00 H -HETATM 111 C19 SA B 1 -2.619 1.576 5.102 1.00 0.00 C -HETATM 112 H9R SA B 1 -2.690 0.838 5.843 1.00 0.00 H -HETATM 113 H9S SA B 1 -2.411 0.872 4.345 1.00 0.00 H -HETATM 114 C18 SA B 1 -3.816 2.502 5.033 1.00 0.00 C -HETATM 115 H8R SA B 1 -3.979 3.081 5.828 1.00 0.00 H -HETATM 116 H8S SA B 1 -4.644 1.834 5.080 1.00 0.00 H -HETATM 117 C17 SA B 1 -3.954 3.355 3.715 1.00 0.00 C -HETATM 118 H7R SA B 1 -3.232 4.185 3.649 1.00 0.00 H -HETATM 119 H7S SA B 1 -4.916 3.880 3.753 1.00 0.00 H -HETATM 120 C16 SA B 1 -3.871 2.623 2.326 1.00 0.00 C -HETATM 121 H6R SA B 1 -4.396 1.758 2.059 1.00 0.00 H -HETATM 122 H6S SA B 1 -2.883 2.231 2.240 1.00 0.00 H -HETATM 123 C15 SA B 1 -4.221 3.535 1.249 1.00 0.00 C -HETATM 124 H5R SA B 1 -5.115 4.159 1.294 1.00 0.00 H -HETATM 125 H5S SA B 1 -4.334 2.926 0.354 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.921 4.435 0.843 1.00 0.00 C -HETATM 127 H4R SA B 1 -2.527 5.057 1.623 1.00 0.00 H -HETATM 128 H4S SA B 1 -3.214 4.983 0.018 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.793 3.669 0.251 1.00 0.00 C -HETATM 130 H3R SA B 1 -1.345 2.992 0.974 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.468 3.621 -0.931 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.799 4.428 -1.573 1.00 0.00 H +HETATM 89 C116 SA B 1 -0.870 5.277 -1.731 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.555 4.506 -1.996 1.00 0.00 H +HETATM 91 H16S SA B 1 0.124 4.934 -2.056 1.00 0.00 H +HETATM 92 H16T SA B 1 -1.099 6.258 -2.238 1.00 0.00 H +HETATM 93 C115 SA B 1 -0.810 5.364 -0.271 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.777 5.744 0.009 1.00 0.00 H +HETATM 95 H15S SA B 1 -0.072 6.160 0.006 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.510 4.023 0.443 1.00 0.00 C +HETATM 97 H14R SA B 1 0.342 3.662 0.054 1.00 0.00 H +HETATM 98 H14S SA B 1 -1.320 3.348 0.247 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.242 4.072 1.972 1.00 0.00 C +HETATM 100 H13R SA B 1 -0.908 4.778 2.482 1.00 0.00 H +HETATM 101 H13S SA B 1 0.797 4.390 2.040 1.00 0.00 H +HETATM 102 C112 SA B 1 -0.384 2.670 2.584 1.00 0.00 C +HETATM 103 H12R SA B 1 -1.344 2.217 2.418 1.00 0.00 H +HETATM 104 H12S SA B 1 -0.257 2.742 3.649 1.00 0.00 H +HETATM 105 C111 SA B 1 0.573 1.676 1.915 1.00 0.00 C +HETATM 106 H11R SA B 1 1.526 2.052 2.188 1.00 0.00 H +HETATM 107 H11S SA B 1 0.577 1.636 0.824 1.00 0.00 H +HETATM 108 C110 SA B 1 0.493 0.233 2.390 1.00 0.00 C +HETATM 109 H10R SA B 1 -0.579 -0.030 2.462 1.00 0.00 H +HETATM 110 H10S SA B 1 0.915 0.145 3.371 1.00 0.00 H +HETATM 111 C19 SA B 1 1.315 -0.714 1.447 1.00 0.00 C +HETATM 112 H9R SA B 1 2.284 -0.806 1.884 1.00 0.00 H +HETATM 113 H9S SA B 1 1.389 -0.137 0.548 1.00 0.00 H +HETATM 114 C18 SA B 1 0.722 -2.151 1.220 1.00 0.00 C +HETATM 115 H8R SA B 1 -0.282 -2.132 1.666 1.00 0.00 H +HETATM 116 H8S SA B 1 1.323 -2.848 1.750 1.00 0.00 H +HETATM 117 C17 SA B 1 0.744 -2.604 -0.234 1.00 0.00 C +HETATM 118 H7R SA B 1 1.734 -2.973 -0.560 1.00 0.00 H +HETATM 119 H7S SA B 1 0.497 -1.697 -0.857 1.00 0.00 H +HETATM 120 C16 SA B 1 -0.220 -3.756 -0.508 1.00 0.00 C +HETATM 121 H6R SA B 1 0.124 -4.653 0.034 1.00 0.00 H +HETATM 122 H6S SA B 1 -0.100 -3.929 -1.587 1.00 0.00 H +HETATM 123 C15 SA B 1 -1.706 -3.478 -0.240 1.00 0.00 C +HETATM 124 H5R SA B 1 -1.888 -3.516 0.851 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.332 -4.230 -0.728 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.141 -2.167 -0.842 1.00 0.00 C +HETATM 127 H4R SA B 1 -3.188 -2.212 -1.040 1.00 0.00 H +HETATM 128 H4S SA B 1 -1.694 -2.001 -1.788 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.979 -0.961 0.069 1.00 0.00 C +HETATM 130 H3R SA B 1 -2.056 -1.174 1.126 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.618 0.306 -0.164 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.458 0.892 0.729 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 -1.570 -4.356 -1.700 1.00 0.00 C -HETATM 135 H16R DHA C 1 -1.023 -3.448 -1.222 1.00 0.00 H -HETATM 136 C115 DHA C 1 -0.805 -4.681 -2.933 1.00 0.00 C -HETATM 137 H15R DHA C 1 -0.126 -3.902 -3.089 1.00 0.00 H -HETATM 138 H15S DHA C 1 -1.544 -4.773 -3.785 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.045 -5.882 -2.718 1.00 0.00 C -HETATM 140 H14R DHA C 1 -0.465 -6.790 -2.621 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.277 -6.148 -3.020 1.00 0.00 C -HETATM 142 H13R DHA C 1 1.615 -7.180 -2.879 1.00 0.00 H -HETATM 143 C112 DHA C 1 2.300 -5.069 -3.477 1.00 0.00 C -HETATM 144 H12R DHA C 1 3.149 -5.571 -3.602 1.00 0.00 H -HETATM 145 H12S DHA C 1 2.583 -4.533 -2.495 1.00 0.00 H -HETATM 146 C111 DHA C 1 1.924 -4.249 -4.650 1.00 0.00 C -HETATM 147 H11R DHA C 1 1.535 -4.896 -5.497 1.00 0.00 H -HETATM 148 C110 DHA C 1 2.064 -2.937 -4.736 1.00 0.00 C -HETATM 149 H10R DHA C 1 1.780 -2.481 -5.754 1.00 0.00 H -HETATM 150 C19 DHA C 1 2.611 -1.972 -3.592 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.993 -2.070 -2.804 1.00 0.00 H -HETATM 152 H9S DHA C 1 2.534 -1.064 -3.847 1.00 0.00 H -HETATM 153 C18 DHA C 1 4.056 -2.313 -3.177 1.00 0.00 C -HETATM 154 H8R DHA C 1 4.126 -3.277 -2.707 1.00 0.00 H -HETATM 155 C17 DHA C 1 5.114 -1.549 -3.415 1.00 0.00 C -HETATM 156 H7R DHA C 1 6.063 -1.901 -3.014 1.00 0.00 H -HETATM 157 C16 DHA C 1 5.012 -0.324 -4.306 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.979 -0.245 -4.749 1.00 0.00 H -HETATM 159 H6S DHA C 1 5.700 -0.352 -5.170 1.00 0.00 H -HETATM 160 C15 DHA C 1 5.240 0.903 -3.395 1.00 0.00 C -HETATM 161 H5R DHA C 1 5.922 0.796 -2.558 1.00 0.00 H -HETATM 162 C14 DHA C 1 4.306 1.875 -3.579 1.00 0.00 C -HETATM 163 H4R DHA C 1 3.518 1.969 -4.459 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.204 3.164 -2.845 1.00 0.00 C -HETATM 165 H3R DHA C 1 3.300 3.294 -2.513 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.604 3.996 -3.439 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.938 3.176 -1.504 1.00 0.00 C -HETATM 168 H2R DHA C 1 5.379 4.158 -1.360 1.00 0.00 H -HETATM 169 H2S DHA C 1 5.749 2.545 -1.462 1.00 0.00 H -HETATM 170 C117 DHA C 1 -2.807 -4.879 -1.461 1.00 0.00 C -HETATM 171 H17R DHA C 1 -3.321 -4.406 -0.618 1.00 0.00 H -HETATM 172 C118 DHA C 1 -3.487 -5.935 -2.386 1.00 0.00 C -HETATM 173 H18R DHA C 1 -2.764 -6.544 -3.002 1.00 0.00 H -HETATM 174 H18S DHA C 1 -3.925 -6.730 -1.707 1.00 0.00 H -HETATM 175 C119 DHA C 1 -4.447 -5.212 -3.166 1.00 0.00 C -HETATM 176 H19R DHA C 1 -5.199 -4.783 -2.589 1.00 0.00 H -HETATM 177 C120 DHA C 1 -4.471 -5.110 -4.489 1.00 0.00 C -HETATM 178 H20R DHA C 1 -5.262 -4.485 -4.899 1.00 0.00 H -HETATM 179 C121 DHA C 1 -3.302 -5.683 -5.424 1.00 0.00 C -HETATM 180 H21R DHA C 1 -2.589 -4.719 -5.567 1.00 0.00 H -HETATM 181 H21S DHA C 1 -2.851 -6.655 -5.239 1.00 0.00 H -HETATM 182 C122 DHA C 1 -3.899 -5.932 -6.833 1.00 0.00 C -HETATM 183 H22R DHA C 1 -4.473 -6.810 -6.757 1.00 0.00 H -HETATM 184 H22S DHA C 1 -3.016 -6.204 -7.349 1.00 0.00 H -HETATM 185 H22T DHA C 1 -4.418 -5.014 -7.185 1.00 0.00 H -HETATM 186 C2 SPM C 2 3.285 0.366 0.672 1.00 0.00 C -HETATM 187 HX SPM C 2 2.645 -0.421 0.153 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.529 -0.497 1.083 1.00 0.00 C -HETATM 189 HA SPM C 2 5.530 -0.090 1.208 1.00 0.00 H -HETATM 190 HB SPM C 2 4.413 -0.941 2.015 1.00 0.00 H -HETATM 191 O31 SPM C 2 4.896 -1.686 0.247 1.00 0.00 O -HETATM 192 P31 SPM C 2 3.839 -2.957 0.359 1.00 0.00 P -HETATM 193 O32 SPM C 2 2.397 -2.492 -0.248 1.00 0.00 O -HETATM 194 C31 SPM C 2 1.300 -3.135 0.411 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.382 -2.499 0.103 1.00 0.00 H -HETATM 196 H1B SPM C 2 1.171 -3.091 1.541 1.00 0.00 H -HETATM 197 C32 SPM C 2 1.277 -4.549 0.073 1.00 0.00 C -HETATM 198 H2A SPM C 2 2.301 -4.729 -0.336 1.00 0.00 H -HETATM 199 H2B SPM C 2 0.628 -5.061 -0.611 1.00 0.00 H -HETATM 200 N31 SPM C 2 1.261 -5.607 1.146 1.00 0.00 N -HETATM 201 C33 SPM C 2 2.693 -5.787 1.737 1.00 0.00 C -HETATM 202 H3A SPM C 2 3.454 -5.574 0.993 1.00 0.00 H -HETATM 203 H3B SPM C 2 2.694 -4.918 2.521 1.00 0.00 H -HETATM 204 H3C SPM C 2 2.650 -6.957 2.071 1.00 0.00 H -HETATM 205 C34 SPM C 2 0.314 -5.158 2.316 1.00 0.00 C -HETATM 206 H4A SPM C 2 0.173 -5.876 3.107 1.00 0.00 H -HETATM 207 H4B SPM C 2 0.602 -4.264 2.752 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.613 -5.223 1.889 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.645 -6.835 0.641 1.00 0.00 C -HETATM 210 H5A SPM C 2 0.579 -7.521 1.378 1.00 0.00 H -HETATM 211 H5B SPM C 2 -0.334 -6.657 0.491 1.00 0.00 H -HETATM 212 H5C SPM C 2 1.196 -7.231 -0.261 1.00 0.00 H -HETATM 213 O33 SPM C 2 3.595 -3.065 1.842 1.00 0.00 O -HETATM 214 O34 SPM C 2 4.385 -4.116 -0.455 1.00 0.00 O -HETATM 215 N11 SPM C 2 3.771 1.371 -0.430 1.00 0.00 N -HETATM 216 H11 SPM C 2 4.568 1.017 -1.130 1.00 0.00 H -HETATM 217 C11 SPM C 2 3.972 2.672 -0.363 1.00 0.00 C -HETATM 218 O12 SPM C 2 3.565 3.416 0.524 1.00 0.00 O -HETATM 219 C1 SPM C 2 2.472 0.877 1.883 1.00 0.00 C -HETATM 220 HR SPM C 2 3.043 1.539 2.484 1.00 0.00 H -HETATM 221 O22 SPM C 2 1.306 1.673 1.512 1.00 0.00 O -HETATM 222 H22 SPM C 2 1.615 2.479 1.020 1.00 0.00 H +HETATM 134 C116 DHA C 1 1.284 -2.514 -6.026 1.00 0.00 C +HETATM 135 H16R DHA C 1 1.592 -2.765 -7.054 1.00 0.00 H +HETATM 136 C115 DHA C 1 0.346 -1.315 -5.936 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.224 -0.943 -4.913 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.632 -1.691 -6.299 1.00 0.00 H +HETATM 139 C114 DHA C 1 0.928 -0.299 -6.912 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.877 -0.640 -7.322 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.443 0.872 -7.306 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.912 1.381 -8.146 1.00 0.00 H +HETATM 143 C112 DHA C 1 -0.809 1.544 -6.720 1.00 0.00 C +HETATM 144 H12R DHA C 1 -1.682 1.024 -6.997 1.00 0.00 H +HETATM 145 H12S DHA C 1 -0.947 2.515 -7.207 1.00 0.00 H +HETATM 146 C111 DHA C 1 -0.736 1.705 -5.157 1.00 0.00 C +HETATM 147 H11R DHA C 1 -1.329 1.015 -4.586 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.136 2.399 -4.476 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.259 2.276 -3.388 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.187 3.299 -5.078 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.128 4.188 -4.429 1.00 0.00 H +HETATM 152 H9S DHA C 1 0.910 3.540 -6.139 1.00 0.00 H +HETATM 153 C18 DHA C 1 2.616 2.703 -5.042 1.00 0.00 C +HETATM 154 H8R DHA C 1 2.860 2.160 -5.918 1.00 0.00 H +HETATM 155 C17 DHA C 1 3.551 2.865 -4.087 1.00 0.00 C +HETATM 156 H7R DHA C 1 4.557 2.420 -4.282 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.340 3.610 -2.799 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.936 4.559 -2.972 1.00 0.00 H +HETATM 159 H6S DHA C 1 4.282 3.776 -2.289 1.00 0.00 H +HETATM 160 C15 DHA C 1 2.375 2.847 -1.874 1.00 0.00 C +HETATM 161 H5R DHA C 1 1.342 3.143 -1.914 1.00 0.00 H +HETATM 162 C14 DHA C 1 2.694 1.897 -0.993 1.00 0.00 C +HETATM 163 H4R DHA C 1 1.898 1.445 -0.398 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.109 1.368 -0.841 1.00 0.00 C +HETATM 165 H3R DHA C 1 4.714 2.051 -0.254 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.642 1.275 -1.793 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.137 0.032 -0.139 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.053 0.179 0.936 1.00 0.00 H +HETATM 169 H2S DHA C 1 3.276 -0.562 -0.444 1.00 0.00 H +HETATM 170 C117 DHA C 1 1.985 -3.172 -5.079 1.00 0.00 C +HETATM 171 H17R DHA C 1 2.649 -3.971 -5.362 1.00 0.00 H +HETATM 172 C118 DHA C 1 2.048 -2.892 -3.603 1.00 0.00 C +HETATM 173 H18R DHA C 1 1.260 -3.362 -3.153 1.00 0.00 H +HETATM 174 H18S DHA C 1 2.922 -3.345 -3.209 1.00 0.00 H +HETATM 175 C119 DHA C 1 1.984 -1.450 -3.285 1.00 0.00 C +HETATM 176 H19R DHA C 1 1.073 -1.120 -2.834 1.00 0.00 H +HETATM 177 C120 DHA C 1 2.899 -0.519 -3.599 1.00 0.00 C +HETATM 178 H20R DHA C 1 2.601 0.469 -3.314 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.289 -0.746 -4.164 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.062 -0.209 -3.648 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.583 -1.783 -4.163 1.00 0.00 H +HETATM 182 C122 DHA C 1 4.475 -0.315 -5.617 1.00 0.00 C +HETATM 183 H22R DHA C 1 5.443 -0.535 -6.056 1.00 0.00 H +HETATM 184 H22S DHA C 1 4.330 0.757 -5.782 1.00 0.00 H +HETATM 185 H22T DHA C 1 3.729 -0.823 -6.293 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.683 -2.699 0.976 1.00 0.00 C +HETATM 187 HX SPM C 2 3.686 -2.318 1.000 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.496 -4.239 0.618 1.00 0.00 C +HETATM 189 HA SPM C 2 5.162 -4.990 1.203 1.00 0.00 H +HETATM 190 HB SPM C 2 4.701 -4.322 -0.475 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.128 -4.659 0.825 1.00 0.00 O +HETATM 192 P31 SPM C 2 2.698 -5.301 2.201 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.105 -5.539 2.138 1.00 0.00 O +HETATM 194 C31 SPM C 2 0.460 -6.273 3.239 1.00 0.00 C +HETATM 195 H1A SPM C 2 1.038 -7.232 3.320 1.00 0.00 H +HETATM 196 H1B SPM C 2 -0.536 -6.405 2.849 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.516 -5.473 4.558 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.585 -5.411 4.727 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.094 -6.059 5.387 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.151 -4.128 4.631 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.925 -3.741 3.453 1.00 0.00 C +HETATM 202 H3A SPM C 2 -0.307 -3.848 2.548 1.00 0.00 H +HETATM 203 H3B SPM C 2 -1.808 -4.401 3.420 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.208 -2.681 3.640 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.105 -4.137 5.673 1.00 0.00 C +HETATM 206 H4A SPM C 2 -1.435 -3.099 5.861 1.00 0.00 H +HETATM 207 H4B SPM C 2 -1.878 -4.802 5.353 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.575 -4.580 6.545 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.838 -3.110 5.006 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.398 -3.366 5.900 1.00 0.00 H +HETATM 211 H5B SPM C 2 1.484 -3.092 4.139 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.367 -2.169 5.041 1.00 0.00 H +HETATM 213 O33 SPM C 2 2.904 -4.301 3.262 1.00 0.00 O +HETATM 214 O34 SPM C 2 3.263 -6.617 2.296 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.533 -1.994 -0.011 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.505 -2.356 -0.130 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.357 -0.758 -0.538 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.226 -0.310 -1.233 1.00 0.00 O +HETATM 219 C1 SPM C 2 5.309 -2.592 2.412 1.00 0.00 C +HETATM 220 HR SPM C 2 5.012 -3.447 2.948 1.00 0.00 H +HETATM 221 O22 SPM C 2 6.740 -2.524 2.397 1.00 0.00 O +HETATM 222 H22 SPM C 2 7.005 -2.650 3.339 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 6.696 5.102 1.599 1.00 0.00 C -HETATM 225 H16R SA D 1 7.276 5.712 2.107 1.00 0.00 H -HETATM 226 H16S SA D 1 5.591 5.407 1.419 1.00 0.00 H -HETATM 227 H16T SA D 1 7.117 5.130 0.601 1.00 0.00 H -HETATM 228 C115 SA D 1 6.553 3.655 2.175 1.00 0.00 C -HETATM 229 H15R SA D 1 7.420 3.047 1.990 1.00 0.00 H -HETATM 230 H15S SA D 1 5.899 3.245 1.419 1.00 0.00 H -HETATM 231 C114 SA D 1 5.811 3.556 3.488 1.00 0.00 C -HETATM 232 H14R SA D 1 4.869 3.988 3.456 1.00 0.00 H -HETATM 233 H14S SA D 1 6.430 3.929 4.272 1.00 0.00 H -HETATM 234 C113 SA D 1 5.797 2.133 3.988 1.00 0.00 C -HETATM 235 H13R SA D 1 6.701 1.830 4.319 1.00 0.00 H -HETATM 236 H13S SA D 1 5.177 1.555 3.085 1.00 0.00 H -HETATM 237 C112 SA D 1 4.801 1.922 5.123 1.00 0.00 C -HETATM 238 H12R SA D 1 3.783 2.290 5.219 1.00 0.00 H -HETATM 239 H12S SA D 1 5.105 2.517 6.158 1.00 0.00 H -HETATM 240 C111 SA D 1 4.457 0.363 5.324 1.00 0.00 C -HETATM 241 H11R SA D 1 4.355 -0.072 4.280 1.00 0.00 H -HETATM 242 H11S SA D 1 3.520 0.242 5.941 1.00 0.00 H -HETATM 243 C110 SA D 1 5.645 -0.504 5.733 1.00 0.00 C -HETATM 244 H10R SA D 1 5.782 -0.530 6.722 1.00 0.00 H -HETATM 245 H10S SA D 1 6.732 0.038 5.672 1.00 0.00 H -HETATM 246 C19 SA D 1 5.368 -1.977 5.238 1.00 0.00 C -HETATM 247 H9R SA D 1 5.771 -2.751 5.843 1.00 0.00 H -HETATM 248 H9S SA D 1 5.546 -1.914 4.151 1.00 0.00 H -HETATM 249 C18 SA D 1 3.920 -2.370 5.110 1.00 0.00 C -HETATM 250 H8R SA D 1 3.972 -3.264 4.686 1.00 0.00 H -HETATM 251 H8S SA D 1 3.351 -1.773 4.422 1.00 0.00 H -HETATM 252 C17 SA D 1 3.106 -2.469 6.487 1.00 0.00 C -HETATM 253 H7R SA D 1 3.257 -1.542 6.983 1.00 0.00 H -HETATM 254 H7S SA D 1 3.699 -3.120 7.110 1.00 0.00 H -HETATM 255 C16 SA D 1 1.635 -2.781 6.341 1.00 0.00 C -HETATM 256 H6R SA D 1 1.471 -3.007 7.283 1.00 0.00 H -HETATM 257 H6S SA D 1 1.359 -3.706 5.704 1.00 0.00 H -HETATM 258 C15 SA D 1 0.586 -1.621 5.970 1.00 0.00 C -HETATM 259 H5R SA D 1 -0.458 -1.823 6.409 1.00 0.00 H -HETATM 260 H5S SA D 1 1.042 -0.762 6.758 1.00 0.00 H -HETATM 261 C14 SA D 1 0.526 -1.357 4.391 1.00 0.00 C -HETATM 262 H4R SA D 1 0.954 -2.146 3.967 1.00 0.00 H -HETATM 263 H4S SA D 1 -0.473 -1.097 4.229 1.00 0.00 H -HETATM 264 C13 SA D 1 1.333 -0.162 3.864 1.00 0.00 C -HETATM 265 H3R SA D 1 1.245 0.941 4.409 1.00 0.00 H -HETATM 266 C12 SA D 1 1.878 -0.290 2.668 1.00 0.00 C -HETATM 267 H2R SA D 1 1.934 -1.290 2.283 1.00 0.00 H +HETATM 224 C116 SA D 1 3.473 4.424 1.476 1.00 0.00 C +HETATM 225 H16R SA D 1 2.594 4.301 0.857 1.00 0.00 H +HETATM 226 H16S SA D 1 3.319 5.139 2.313 1.00 0.00 H +HETATM 227 H16T SA D 1 3.610 3.428 1.944 1.00 0.00 H +HETATM 228 C115 SA D 1 4.666 4.760 0.593 1.00 0.00 C +HETATM 229 H15R SA D 1 4.586 5.800 0.230 1.00 0.00 H +HETATM 230 H15S SA D 1 4.833 4.177 -0.289 1.00 0.00 H +HETATM 231 C114 SA D 1 5.986 4.608 1.365 1.00 0.00 C +HETATM 232 H14R SA D 1 5.819 5.097 2.334 1.00 0.00 H +HETATM 233 H14S SA D 1 6.740 5.214 0.858 1.00 0.00 H +HETATM 234 C113 SA D 1 6.365 3.152 1.532 1.00 0.00 C +HETATM 235 H13R SA D 1 6.685 2.815 0.567 1.00 0.00 H +HETATM 236 H13S SA D 1 5.606 2.443 1.857 1.00 0.00 H +HETATM 237 C112 SA D 1 7.581 2.822 2.459 1.00 0.00 C +HETATM 238 H12R SA D 1 8.345 3.614 2.394 1.00 0.00 H +HETATM 239 H12S SA D 1 8.063 1.973 2.125 1.00 0.00 H +HETATM 240 C111 SA D 1 7.289 2.511 3.972 1.00 0.00 C +HETATM 241 H11R SA D 1 8.245 2.438 4.489 1.00 0.00 H +HETATM 242 H11S SA D 1 6.838 1.485 4.015 1.00 0.00 H +HETATM 243 C110 SA D 1 6.290 3.386 4.693 1.00 0.00 C +HETATM 244 H10R SA D 1 5.444 3.433 4.077 1.00 0.00 H +HETATM 245 H10S SA D 1 6.629 4.393 4.679 1.00 0.00 H +HETATM 246 C19 SA D 1 5.961 2.853 6.073 1.00 0.00 C +HETATM 247 H9R SA D 1 6.743 3.260 6.714 1.00 0.00 H +HETATM 248 H9S SA D 1 5.978 1.757 6.113 1.00 0.00 H +HETATM 249 C18 SA D 1 4.697 3.383 6.657 1.00 0.00 C +HETATM 250 H8R SA D 1 4.587 4.422 6.416 1.00 0.00 H +HETATM 251 H8S SA D 1 4.791 3.305 7.767 1.00 0.00 H +HETATM 252 C17 SA D 1 3.398 2.617 6.410 1.00 0.00 C +HETATM 253 H7R SA D 1 2.666 3.186 6.991 1.00 0.00 H +HETATM 254 H7S SA D 1 3.524 1.668 6.911 1.00 0.00 H +HETATM 255 C16 SA D 1 3.006 2.345 5.001 1.00 0.00 C +HETATM 256 H6R SA D 1 3.114 3.231 4.327 1.00 0.00 H +HETATM 257 H6S SA D 1 1.939 2.127 4.985 1.00 0.00 H +HETATM 258 C15 SA D 1 3.699 1.133 4.305 1.00 0.00 C +HETATM 259 H5R SA D 1 4.781 1.191 4.299 1.00 0.00 H +HETATM 260 H5S SA D 1 3.375 1.125 3.186 1.00 0.00 H +HETATM 261 C14 SA D 1 3.306 -0.220 4.879 1.00 0.00 C +HETATM 262 H4R SA D 1 2.175 -0.309 4.859 1.00 0.00 H +HETATM 263 H4S SA D 1 3.573 -0.241 5.907 1.00 0.00 H +HETATM 264 C13 SA D 1 3.930 -1.421 4.174 1.00 0.00 C +HETATM 265 H3R SA D 1 3.444 -2.371 4.405 1.00 0.00 H +HETATM 266 C12 SA D 1 4.879 -1.383 3.230 1.00 0.00 C +HETATM 267 H2R SA D 1 5.351 -0.453 2.919 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 2 -HETATM 1 C116 AR A 1 -5.322 3.334 -2.503 1.00 0.00 C -HETATM 2 H16R AR A 1 -6.081 4.025 -2.684 1.00 0.00 H -HETATM 3 H16S AR A 1 -5.169 3.405 -1.449 1.00 0.00 H -HETATM 4 C115 AR A 1 -5.873 2.035 -3.007 1.00 0.00 C -HETATM 5 H15R AR A 1 -6.451 2.135 -3.918 1.00 0.00 H -HETATM 6 C114 AR A 1 -5.623 0.851 -2.623 1.00 0.00 C -HETATM 7 H14R AR A 1 -6.004 -0.000 -3.245 1.00 0.00 H -HETATM 8 C113 AR A 1 -4.815 0.417 -1.459 1.00 0.00 C -HETATM 9 H13R AR A 1 -4.032 1.023 -1.437 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.282 -0.511 -1.732 1.00 0.00 H -HETATM 11 C112 AR A 1 -5.645 0.268 -0.222 1.00 0.00 C -HETATM 12 H12R AR A 1 -5.734 1.164 0.440 1.00 0.00 H -HETATM 13 C111 AR A 1 -6.452 -0.774 0.017 1.00 0.00 C -HETATM 14 H11R AR A 1 -7.160 -0.699 0.882 1.00 0.00 H -HETATM 15 C110 AR A 1 -6.751 -1.953 -0.890 1.00 0.00 C -HETATM 16 H10R AR A 1 -6.719 -1.693 -1.943 1.00 0.00 H -HETATM 17 H10S AR A 1 -7.777 -2.128 -0.713 1.00 0.00 H -HETATM 18 C19 AR A 1 -5.958 -3.281 -0.602 1.00 0.00 C -HETATM 19 H9R AR A 1 -5.613 -3.852 -1.488 1.00 0.00 H -HETATM 20 C18 AR A 1 -5.793 -3.882 0.561 1.00 0.00 C -HETATM 21 H8R AR A 1 -5.235 -4.749 0.761 1.00 0.00 H -HETATM 22 C17 AR A 1 -6.243 -3.403 1.948 1.00 0.00 C -HETATM 23 H7R AR A 1 -6.550 -4.250 2.590 1.00 0.00 H -HETATM 24 H7S AR A 1 -7.185 -2.910 1.744 1.00 0.00 H -HETATM 25 C16 AR A 1 -5.404 -2.429 2.733 1.00 0.00 C -HETATM 26 H6R AR A 1 -6.074 -1.965 3.577 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.100 -2.138 2.607 1.00 0.00 C -HETATM 28 H5R AR A 1 -3.794 -1.296 3.203 1.00 0.00 H -HETATM 29 C14 AR A 1 -3.241 -2.702 1.571 1.00 0.00 C -HETATM 30 H4R AR A 1 -3.549 -2.414 0.500 1.00 0.00 H -HETATM 31 H4S AR A 1 -3.098 -3.737 1.488 1.00 0.00 H -HETATM 32 C13 AR A 1 -1.749 -2.224 1.600 1.00 0.00 C -HETATM 33 H3R AR A 1 -1.161 -2.753 0.866 1.00 0.00 H -HETATM 34 H3S AR A 1 -1.204 -2.380 2.497 1.00 0.00 H -HETATM 35 C12 AR A 1 -1.601 -0.655 1.280 1.00 0.00 C -HETATM 36 H2R AR A 1 -0.705 -0.372 1.827 1.00 0.00 H -HETATM 37 H2S AR A 1 -2.549 -0.184 1.509 1.00 0.00 H -HETATM 38 C117 AR A 1 -4.137 3.859 -3.280 1.00 0.00 C -HETATM 39 H17R AR A 1 -3.161 3.427 -3.054 1.00 0.00 H -HETATM 40 H17S AR A 1 -4.365 3.770 -4.313 1.00 0.00 H -HETATM 41 C118 AR A 1 -4.009 5.415 -2.916 1.00 0.00 C -HETATM 42 H18R AR A 1 -4.978 5.881 -2.994 1.00 0.00 H -HETATM 43 H18S AR A 1 -3.591 5.461 -1.850 1.00 0.00 H -HETATM 44 C119 AR A 1 -2.970 5.966 -3.863 1.00 0.00 C -HETATM 45 H19R AR A 1 -2.084 5.442 -3.380 1.00 0.00 H -HETATM 46 H19S AR A 1 -2.998 5.590 -4.832 1.00 0.00 H -HETATM 47 C120 AR A 1 -2.576 7.429 -3.635 1.00 0.00 C -HETATM 48 H20R AR A 1 -1.754 7.799 -4.154 1.00 0.00 H -HETATM 49 H20S AR A 1 -2.395 7.541 -2.574 1.00 0.00 H -HETATM 50 H20T AR A 1 -3.402 8.002 -3.861 1.00 0.00 H -HETATM 51 C2 SPM A 2 -0.373 1.362 -1.791 1.00 0.00 C -HETATM 52 HX SPM A 2 -1.249 1.286 -2.306 1.00 0.00 H -HETATM 53 C3 SPM A 2 0.805 0.749 -2.583 1.00 0.00 C -HETATM 54 HA SPM A 2 1.148 -0.057 -2.064 1.00 0.00 H -HETATM 55 HB SPM A 2 1.601 1.547 -2.641 1.00 0.00 H -HETATM 56 O31 SPM A 2 0.305 0.247 -3.803 1.00 0.00 O -HETATM 57 P31 SPM A 2 0.244 1.244 -5.083 1.00 0.00 P -HETATM 58 O32 SPM A 2 -1.180 1.842 -4.723 1.00 0.00 O -HETATM 59 C31 SPM A 2 -2.320 1.207 -5.245 1.00 0.00 C -HETATM 60 H1A SPM A 2 -2.074 0.821 -6.227 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.209 1.874 -5.330 1.00 0.00 H -HETATM 62 C32 SPM A 2 -2.755 0.095 -4.300 1.00 0.00 C -HETATM 63 H2A SPM A 2 -3.673 0.306 -3.780 1.00 0.00 H -HETATM 64 H2B SPM A 2 -1.970 0.026 -3.414 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.854 -1.296 -4.768 1.00 0.00 N -HETATM 66 C33 SPM A 2 -3.748 -1.260 -5.962 1.00 0.00 C -HETATM 67 H3A SPM A 2 -4.770 -0.746 -5.853 1.00 0.00 H -HETATM 68 H3B SPM A 2 -3.155 -0.851 -6.921 1.00 0.00 H -HETATM 69 H3C SPM A 2 -4.139 -2.332 -6.089 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.491 -1.788 -5.202 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.507 -2.839 -5.574 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.344 -1.120 -6.005 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.736 -1.590 -4.465 1.00 0.00 H -HETATM 74 C35 SPM A 2 -3.460 -2.038 -3.643 1.00 0.00 C -HETATM 75 H5A SPM A 2 -2.730 -1.954 -2.763 1.00 0.00 H -HETATM 76 H5B SPM A 2 -4.439 -1.512 -3.233 1.00 0.00 H -HETATM 77 H5C SPM A 2 -3.768 -3.061 -3.947 1.00 0.00 H -HETATM 78 O33 SPM A 2 0.187 0.446 -6.319 1.00 0.00 O -HETATM 79 O34 SPM A 2 1.182 2.396 -4.950 1.00 0.00 O -HETATM 80 N11 SPM A 2 -0.492 0.703 -0.515 1.00 0.00 N -HETATM 81 H11 SPM A 2 -0.208 1.191 0.335 1.00 0.00 H -HETATM 82 C11 SPM A 2 -1.238 -0.394 -0.186 1.00 0.00 C -HETATM 83 O12 SPM A 2 -1.808 -0.987 -1.087 1.00 0.00 O -HETATM 84 C1 SPM A 2 -0.275 2.822 -1.728 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.283 3.134 -2.784 1.00 0.00 H -HETATM 86 O22 SPM A 2 0.865 3.251 -1.010 1.00 0.00 O -HETATM 87 H22 SPM A 2 0.718 4.201 -1.122 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.985 -0.927 -1.550 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.832 -1.073 -2.122 1.00 0.00 H +HETATM 3 H16S AR A 1 -8.432 -0.717 -0.565 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.159 -2.225 -1.515 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.499 -2.954 -2.264 1.00 0.00 H +HETATM 6 C114 AR A 1 -6.191 -2.580 -0.630 1.00 0.00 C +HETATM 7 H14R AR A 1 -5.671 -3.549 -0.737 1.00 0.00 H +HETATM 8 C113 AR A 1 -5.706 -1.712 0.559 1.00 0.00 C +HETATM 9 H13R AR A 1 -5.980 -0.685 0.433 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.657 -1.580 0.535 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.220 -2.214 1.925 1.00 0.00 C +HETATM 12 H12R AR A 1 -7.234 -2.585 2.022 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.481 -2.234 3.043 1.00 0.00 C +HETATM 14 H11R AR A 1 -5.931 -2.559 3.972 1.00 0.00 H +HETATM 15 C110 AR A 1 -3.986 -1.841 3.188 1.00 0.00 C +HETATM 16 H10R AR A 1 -3.635 -1.079 2.557 1.00 0.00 H +HETATM 17 H10S AR A 1 -3.417 -2.675 2.806 1.00 0.00 H +HETATM 18 C19 AR A 1 -3.645 -1.532 4.655 1.00 0.00 C +HETATM 19 H9R AR A 1 -4.080 -2.215 5.312 1.00 0.00 H +HETATM 20 C18 AR A 1 -2.998 -0.499 5.181 1.00 0.00 C +HETATM 21 H8R AR A 1 -3.061 -0.414 6.255 1.00 0.00 H +HETATM 22 C17 AR A 1 -2.332 0.700 4.571 1.00 0.00 C +HETATM 23 H7R AR A 1 -2.376 0.631 3.504 1.00 0.00 H +HETATM 24 H7S AR A 1 -1.293 0.774 4.875 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.036 1.962 5.066 1.00 0.00 C +HETATM 26 H6R AR A 1 -2.880 2.224 6.111 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.879 2.746 4.356 1.00 0.00 C +HETATM 28 H5R AR A 1 -4.358 3.606 4.913 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.423 2.561 2.967 1.00 0.00 C +HETATM 30 H4R AR A 1 -5.496 2.601 3.137 1.00 0.00 H +HETATM 31 H4S AR A 1 -4.185 1.618 2.529 1.00 0.00 H +HETATM 32 C13 AR A 1 -3.942 3.653 1.962 1.00 0.00 C +HETATM 33 H3R AR A 1 -2.916 3.572 2.063 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.394 4.544 2.370 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.522 3.417 0.510 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.363 4.276 -0.087 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.629 3.351 0.629 1.00 0.00 H +HETATM 38 C117 AR A 1 -7.141 0.322 -2.116 1.00 0.00 C +HETATM 39 H17R AR A 1 -6.411 0.522 -1.433 1.00 0.00 H +HETATM 40 H17S AR A 1 -6.512 0.036 -2.995 1.00 0.00 H +HETATM 41 C118 AR A 1 -7.880 1.629 -2.446 1.00 0.00 C +HETATM 42 H18R AR A 1 -8.604 1.397 -3.170 1.00 0.00 H +HETATM 43 H18S AR A 1 -8.308 2.066 -1.552 1.00 0.00 H +HETATM 44 C119 AR A 1 -6.961 2.680 -3.098 1.00 0.00 C +HETATM 45 H19R AR A 1 -5.925 2.610 -2.702 1.00 0.00 H +HETATM 46 H19S AR A 1 -6.724 2.392 -4.146 1.00 0.00 H +HETATM 47 C120 AR A 1 -7.395 4.089 -2.999 1.00 0.00 C +HETATM 48 H20R AR A 1 -6.576 4.742 -3.282 1.00 0.00 H +HETATM 49 H20S AR A 1 -7.606 4.328 -1.945 1.00 0.00 H +HETATM 50 H20T AR A 1 -8.192 4.263 -3.689 1.00 0.00 H +HETATM 51 C2 SPM A 2 -2.770 1.475 -2.275 1.00 0.00 C +HETATM 52 HX SPM A 2 -2.468 1.977 -3.213 1.00 0.00 H +HETATM 53 C3 SPM A 2 -3.671 0.273 -2.562 1.00 0.00 C +HETATM 54 HA SPM A 2 -4.363 0.038 -1.766 1.00 0.00 H +HETATM 55 HB SPM A 2 -3.093 -0.595 -2.726 1.00 0.00 H +HETATM 56 O31 SPM A 2 -4.389 0.456 -3.816 1.00 0.00 O +HETATM 57 P31 SPM A 2 -3.902 -0.358 -5.086 1.00 0.00 P +HETATM 58 O32 SPM A 2 -4.658 -1.729 -4.960 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.398 -2.732 -3.941 1.00 0.00 C +HETATM 60 H1A SPM A 2 -5.366 -2.892 -3.514 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.662 -2.361 -3.183 1.00 0.00 H +HETATM 62 C32 SPM A 2 -3.988 -4.041 -4.674 1.00 0.00 C +HETATM 63 H2A SPM A 2 -4.706 -4.458 -5.482 1.00 0.00 H +HETATM 64 H2B SPM A 2 -4.040 -4.780 -3.908 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.619 -4.099 -5.334 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.557 -3.358 -6.589 1.00 0.00 C +HETATM 67 H3A SPM A 2 -2.753 -2.254 -6.344 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.584 -3.446 -7.122 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.316 -3.756 -7.240 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.618 -3.558 -4.403 1.00 0.00 C +HETATM 71 H4A SPM A 2 -2.009 -2.582 -4.164 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.722 -4.199 -3.547 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.645 -3.545 -4.818 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.372 -5.540 -5.566 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.561 -5.719 -6.319 1.00 0.00 H +HETATM 76 H5B SPM A 2 -2.081 -6.118 -4.681 1.00 0.00 H +HETATM 77 H5C SPM A 2 -3.301 -5.862 -5.956 1.00 0.00 H +HETATM 78 O33 SPM A 2 -2.430 -0.706 -4.945 1.00 0.00 O +HETATM 79 O34 SPM A 2 -4.391 0.302 -6.301 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.422 2.475 -1.447 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.334 3.434 -1.783 1.00 0.00 H +HETATM 82 C11 SPM A 2 -4.014 2.231 -0.234 1.00 0.00 C +HETATM 83 O12 SPM A 2 -4.317 1.131 0.228 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.410 0.856 -1.649 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.716 1.713 -1.525 1.00 0.00 H +HETATM 86 O22 SPM A 2 -0.769 -0.164 -2.479 1.00 0.00 O +HETATM 87 H22 SPM A 2 -1.198 -0.150 -3.390 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 0.730 6.942 0.432 1.00 0.00 C -HETATM 90 H16R SA B 1 0.538 7.897 0.820 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.306 6.620 0.097 1.00 0.00 H -HETATM 92 H16T SA B 1 1.336 7.076 -0.458 1.00 0.00 H -HETATM 93 C115 SA B 1 1.460 5.943 1.267 1.00 0.00 C -HETATM 94 H15R SA B 1 2.342 6.403 1.715 1.00 0.00 H -HETATM 95 H15S SA B 1 1.650 5.156 0.537 1.00 0.00 H -HETATM 96 C114 SA B 1 0.467 5.338 2.337 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.277 4.700 1.923 1.00 0.00 H -HETATM 98 H14S SA B 1 -0.049 6.089 2.894 1.00 0.00 H -HETATM 99 C113 SA B 1 1.212 4.588 3.501 1.00 0.00 C -HETATM 100 H13R SA B 1 1.740 5.306 4.139 1.00 0.00 H -HETATM 101 H13S SA B 1 1.895 3.852 3.139 1.00 0.00 H -HETATM 102 C112 SA B 1 0.198 3.932 4.513 1.00 0.00 C -HETATM 103 H12R SA B 1 -0.364 4.721 5.088 1.00 0.00 H -HETATM 104 H12S SA B 1 0.820 3.628 5.400 1.00 0.00 H -HETATM 105 C111 SA B 1 -0.828 2.853 4.040 1.00 0.00 C -HETATM 106 H11R SA B 1 -0.473 2.056 3.399 1.00 0.00 H -HETATM 107 H11S SA B 1 -1.648 3.210 3.464 1.00 0.00 H -HETATM 108 C110 SA B 1 -1.491 1.975 5.165 1.00 0.00 C -HETATM 109 H10R SA B 1 -1.799 2.662 5.960 1.00 0.00 H -HETATM 110 H10S SA B 1 -0.712 1.584 5.736 1.00 0.00 H -HETATM 111 C19 SA B 1 -2.497 0.937 4.708 1.00 0.00 C -HETATM 112 H9R SA B 1 -2.479 0.057 5.324 1.00 0.00 H -HETATM 113 H9S SA B 1 -2.307 0.547 3.663 1.00 0.00 H -HETATM 114 C18 SA B 1 -3.926 1.468 4.753 1.00 0.00 C -HETATM 115 H8R SA B 1 -4.198 1.601 5.913 1.00 0.00 H -HETATM 116 H8S SA B 1 -4.607 0.674 4.448 1.00 0.00 H -HETATM 117 C17 SA B 1 -4.235 2.632 3.845 1.00 0.00 C -HETATM 118 H7R SA B 1 -3.672 3.534 4.108 1.00 0.00 H -HETATM 119 H7S SA B 1 -5.221 2.949 4.046 1.00 0.00 H -HETATM 120 C16 SA B 1 -3.971 2.196 2.338 1.00 0.00 C -HETATM 121 H6R SA B 1 -4.521 1.245 2.065 1.00 0.00 H -HETATM 122 H6S SA B 1 -2.857 1.920 2.331 1.00 0.00 H -HETATM 123 C15 SA B 1 -4.123 3.261 1.231 1.00 0.00 C -HETATM 124 H5R SA B 1 -5.036 3.835 1.328 1.00 0.00 H -HETATM 125 H5S SA B 1 -4.353 2.704 0.338 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.877 4.051 0.866 1.00 0.00 C -HETATM 127 H4R SA B 1 -2.570 4.588 1.880 1.00 0.00 H -HETATM 128 H4S SA B 1 -3.045 4.782 0.022 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.729 3.331 0.280 1.00 0.00 C -HETATM 130 H3R SA B 1 -1.420 2.607 1.007 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.383 3.455 -0.993 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.927 4.256 -1.594 1.00 0.00 H +HETATM 89 C116 SA B 1 -0.757 5.431 -1.727 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.680 4.897 -1.998 1.00 0.00 H +HETATM 91 H16S SA B 1 0.128 4.888 -2.058 1.00 0.00 H +HETATM 92 H16T SA B 1 -0.727 6.506 -2.101 1.00 0.00 H +HETATM 93 C115 SA B 1 -0.586 5.451 -0.247 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.436 5.944 0.139 1.00 0.00 H +HETATM 95 H15S SA B 1 0.354 5.999 -0.184 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.375 4.047 0.438 1.00 0.00 C +HETATM 97 H14R SA B 1 0.460 3.631 0.036 1.00 0.00 H +HETATM 98 H14S SA B 1 -1.285 3.415 0.308 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.216 4.107 1.980 1.00 0.00 C +HETATM 100 H13R SA B 1 -0.917 4.825 2.361 1.00 0.00 H +HETATM 101 H13S SA B 1 0.762 4.536 2.226 1.00 0.00 H +HETATM 102 C112 SA B 1 -0.317 2.687 2.546 1.00 0.00 C +HETATM 103 H12R SA B 1 -1.279 2.312 2.264 1.00 0.00 H +HETATM 104 H12S SA B 1 -0.247 2.671 3.626 1.00 0.00 H +HETATM 105 C111 SA B 1 0.711 1.740 1.922 1.00 0.00 C +HETATM 106 H11R SA B 1 1.648 2.163 2.264 1.00 0.00 H +HETATM 107 H11S SA B 1 0.567 1.728 0.854 1.00 0.00 H +HETATM 108 C110 SA B 1 0.433 0.324 2.347 1.00 0.00 C +HETATM 109 H10R SA B 1 -0.622 0.112 2.127 1.00 0.00 H +HETATM 110 H10S SA B 1 0.534 0.236 3.437 1.00 0.00 H +HETATM 111 C19 SA B 1 1.360 -0.587 1.519 1.00 0.00 C +HETATM 112 H9R SA B 1 2.341 -0.779 1.915 1.00 0.00 H +HETATM 113 H9S SA B 1 1.454 -0.174 0.550 1.00 0.00 H +HETATM 114 C18 SA B 1 0.729 -1.995 1.263 1.00 0.00 C +HETATM 115 H8R SA B 1 -0.323 -2.033 1.602 1.00 0.00 H +HETATM 116 H8S SA B 1 1.299 -2.711 1.812 1.00 0.00 H +HETATM 117 C17 SA B 1 0.838 -2.462 -0.225 1.00 0.00 C +HETATM 118 H7R SA B 1 1.892 -2.651 -0.401 1.00 0.00 H +HETATM 119 H7S SA B 1 0.705 -1.553 -0.846 1.00 0.00 H +HETATM 120 C16 SA B 1 -0.035 -3.658 -0.566 1.00 0.00 C +HETATM 121 H6R SA B 1 0.344 -4.607 -0.128 1.00 0.00 H +HETATM 122 H6S SA B 1 -0.058 -3.745 -1.659 1.00 0.00 H +HETATM 123 C15 SA B 1 -1.542 -3.488 -0.151 1.00 0.00 C +HETATM 124 H5R SA B 1 -1.724 -3.432 0.896 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.166 -4.318 -0.508 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.152 -2.281 -0.881 1.00 0.00 C +HETATM 127 H4R SA B 1 -3.267 -2.457 -0.995 1.00 0.00 H +HETATM 128 H4S SA B 1 -1.778 -2.228 -1.920 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.999 -1.043 -0.026 1.00 0.00 C +HETATM 130 H3R SA B 1 -2.212 -1.259 1.041 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.632 0.154 -0.329 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.504 0.830 0.487 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 -1.425 -4.120 -1.947 1.00 0.00 C -HETATM 135 H16R DHA C 1 -1.129 -3.306 -1.378 1.00 0.00 H -HETATM 136 C115 DHA C 1 -0.447 -4.451 -3.043 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.276 -3.583 -3.168 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.871 -4.424 -3.967 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.322 -5.797 -2.873 1.00 0.00 C -HETATM 140 H14R DHA C 1 -0.332 -6.685 -2.725 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.637 -5.905 -2.993 1.00 0.00 C -HETATM 142 H13R DHA C 1 2.121 -6.883 -2.928 1.00 0.00 H -HETATM 143 C112 DHA C 1 2.653 -4.844 -3.184 1.00 0.00 C -HETATM 144 H12R DHA C 1 3.614 -5.299 -2.889 1.00 0.00 H -HETATM 145 H12S DHA C 1 2.414 -4.015 -2.492 1.00 0.00 H -HETATM 146 C111 DHA C 1 2.617 -4.329 -4.554 1.00 0.00 C -HETATM 147 H11R DHA C 1 2.380 -5.141 -5.252 1.00 0.00 H -HETATM 148 C110 DHA C 1 2.596 -3.098 -4.958 1.00 0.00 C -HETATM 149 H10R DHA C 1 2.328 -2.930 -5.960 1.00 0.00 H -HETATM 150 C19 DHA C 1 2.817 -1.759 -4.183 1.00 0.00 C -HETATM 151 H9R DHA C 1 2.002 -1.606 -3.512 1.00 0.00 H -HETATM 152 H9S DHA C 1 2.957 -1.015 -4.942 1.00 0.00 H -HETATM 153 C18 DHA C 1 4.028 -1.841 -3.273 1.00 0.00 C -HETATM 154 H8R DHA C 1 4.007 -2.534 -2.325 1.00 0.00 H -HETATM 155 C17 DHA C 1 5.132 -1.202 -3.434 1.00 0.00 C -HETATM 156 H7R DHA C 1 5.972 -1.295 -2.772 1.00 0.00 H -HETATM 157 C16 DHA C 1 5.321 0.034 -4.295 1.00 0.00 C -HETATM 158 H6R DHA C 1 4.514 0.175 -4.971 1.00 0.00 H -HETATM 159 H6S DHA C 1 6.189 -0.005 -4.935 1.00 0.00 H -HETATM 160 C15 DHA C 1 5.230 1.240 -3.427 1.00 0.00 C -HETATM 161 H5R DHA C 1 6.098 1.591 -2.829 1.00 0.00 H -HETATM 162 C14 DHA C 1 4.108 1.884 -3.348 1.00 0.00 C -HETATM 163 H4R DHA C 1 3.288 1.640 -3.922 1.00 0.00 H -HETATM 164 C13 DHA C 1 3.899 3.254 -2.676 1.00 0.00 C -HETATM 165 H3R DHA C 1 2.788 3.288 -2.490 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.091 4.019 -3.398 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.596 3.627 -1.335 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.525 4.714 -1.195 1.00 0.00 H -HETATM 169 H2S DHA C 1 5.719 3.506 -1.427 1.00 0.00 H -HETATM 170 C117 DHA C 1 -2.621 -4.585 -1.677 1.00 0.00 C -HETATM 171 H17R DHA C 1 -3.218 -4.141 -0.910 1.00 0.00 H -HETATM 172 C118 DHA C 1 -3.102 -5.771 -2.532 1.00 0.00 C -HETATM 173 H18R DHA C 1 -2.399 -5.999 -3.410 1.00 0.00 H -HETATM 174 H18S DHA C 1 -3.195 -6.656 -1.883 1.00 0.00 H -HETATM 175 C119 DHA C 1 -4.500 -5.443 -3.098 1.00 0.00 C -HETATM 176 H19R DHA C 1 -5.132 -5.403 -2.253 1.00 0.00 H -HETATM 177 C120 DHA C 1 -4.780 -5.309 -4.394 1.00 0.00 C -HETATM 178 H20R DHA C 1 -5.817 -5.044 -4.733 1.00 0.00 H -HETATM 179 C121 DHA C 1 -3.720 -5.189 -5.457 1.00 0.00 C -HETATM 180 H21R DHA C 1 -3.865 -4.261 -5.992 1.00 0.00 H -HETATM 181 H21S DHA C 1 -2.675 -5.065 -5.116 1.00 0.00 H -HETATM 182 C122 DHA C 1 -3.799 -6.308 -6.467 1.00 0.00 C -HETATM 183 H22R DHA C 1 -3.345 -7.203 -6.051 1.00 0.00 H -HETATM 184 H22S DHA C 1 -3.351 -5.957 -7.442 1.00 0.00 H -HETATM 185 H22T DHA C 1 -4.829 -6.616 -6.778 1.00 0.00 H -HETATM 186 C2 SPM C 2 3.291 0.561 0.711 1.00 0.00 C -HETATM 187 HX SPM C 2 2.787 -0.274 0.109 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.582 -0.237 1.070 1.00 0.00 C -HETATM 189 HA SPM C 2 5.449 0.467 0.913 1.00 0.00 H -HETATM 190 HB SPM C 2 4.521 -0.435 2.115 1.00 0.00 H -HETATM 191 O31 SPM C 2 4.791 -1.491 0.316 1.00 0.00 O -HETATM 192 P31 SPM C 2 4.044 -2.870 0.637 1.00 0.00 P -HETATM 193 O32 SPM C 2 2.731 -2.895 -0.294 1.00 0.00 O -HETATM 194 C31 SPM C 2 1.390 -2.984 0.243 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.575 -2.577 -0.414 1.00 0.00 H -HETATM 196 H1B SPM C 2 1.404 -2.471 1.225 1.00 0.00 H -HETATM 197 C32 SPM C 2 1.041 -4.514 0.249 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.473 -4.978 -0.587 1.00 0.00 H -HETATM 199 H2B SPM C 2 0.006 -4.620 -0.081 1.00 0.00 H -HETATM 200 N31 SPM C 2 1.340 -5.326 1.463 1.00 0.00 N -HETATM 201 C33 SPM C 2 2.810 -5.879 1.589 1.00 0.00 C -HETATM 202 H3A SPM C 2 3.037 -6.099 0.604 1.00 0.00 H -HETATM 203 H3B SPM C 2 3.512 -5.018 1.909 1.00 0.00 H -HETATM 204 H3C SPM C 2 2.877 -6.844 2.209 1.00 0.00 H -HETATM 205 C34 SPM C 2 1.120 -4.565 2.698 1.00 0.00 C -HETATM 206 H4A SPM C 2 1.009 -5.238 3.519 1.00 0.00 H -HETATM 207 H4B SPM C 2 1.977 -3.949 2.790 1.00 0.00 H -HETATM 208 H4C SPM C 2 0.292 -3.804 2.687 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.352 -6.444 1.561 1.00 0.00 C -HETATM 210 H5A SPM C 2 0.733 -7.136 2.322 1.00 0.00 H -HETATM 211 H5B SPM C 2 -0.595 -6.057 1.878 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.341 -6.865 0.600 1.00 0.00 H -HETATM 213 O33 SPM C 2 3.545 -2.783 1.994 1.00 0.00 O -HETATM 214 O34 SPM C 2 4.692 -4.143 0.314 1.00 0.00 O -HETATM 215 N11 SPM C 2 3.804 1.581 -0.238 1.00 0.00 N -HETATM 216 H11 SPM C 2 4.008 1.203 -1.193 1.00 0.00 H -HETATM 217 C11 SPM C 2 4.011 2.914 -0.095 1.00 0.00 C -HETATM 218 O12 SPM C 2 3.516 3.528 0.862 1.00 0.00 O -HETATM 219 C1 SPM C 2 2.479 1.031 1.841 1.00 0.00 C -HETATM 220 HR SPM C 2 3.218 1.558 2.461 1.00 0.00 H -HETATM 221 O22 SPM C 2 1.282 1.685 1.432 1.00 0.00 O -HETATM 222 H22 SPM C 2 1.788 2.278 0.870 1.00 0.00 H +HETATM 134 C116 DHA C 1 1.443 -2.497 -6.087 1.00 0.00 C +HETATM 135 H16R DHA C 1 1.407 -2.975 -7.067 1.00 0.00 H +HETATM 136 C115 DHA C 1 0.629 -1.195 -6.046 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.681 -0.641 -5.084 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.419 -1.384 -6.284 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.124 -0.227 -7.128 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.856 -0.570 -7.876 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.560 1.001 -7.335 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.868 1.613 -8.183 1.00 0.00 H +HETATM 143 C112 DHA C 1 -0.617 1.656 -6.620 1.00 0.00 C +HETATM 144 H12R DHA C 1 -1.591 1.159 -6.936 1.00 0.00 H +HETATM 145 H12S DHA C 1 -0.709 2.718 -7.024 1.00 0.00 H +HETATM 146 C111 DHA C 1 -0.500 1.590 -5.145 1.00 0.00 C +HETATM 147 H11R DHA C 1 -1.070 0.858 -4.594 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.355 2.266 -4.366 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.377 2.052 -3.315 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.335 3.339 -4.784 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.366 4.224 -4.153 1.00 0.00 H +HETATM 152 H9S DHA C 1 0.992 3.680 -5.779 1.00 0.00 H +HETATM 153 C18 DHA C 1 2.686 2.738 -4.906 1.00 0.00 C +HETATM 154 H8R DHA C 1 2.907 2.273 -5.830 1.00 0.00 H +HETATM 155 C17 DHA C 1 3.642 2.877 -4.015 1.00 0.00 C +HETATM 156 H7R DHA C 1 4.670 2.370 -4.163 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.559 3.771 -2.869 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.183 4.714 -3.281 1.00 0.00 H +HETATM 159 H6S DHA C 1 4.574 4.011 -2.492 1.00 0.00 H +HETATM 160 C15 DHA C 1 2.670 3.116 -1.786 1.00 0.00 C +HETATM 161 H5R DHA C 1 1.692 3.528 -1.749 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.021 2.159 -0.937 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.329 1.729 -0.241 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.364 1.394 -0.974 1.00 0.00 C +HETATM 165 H3R DHA C 1 5.155 1.975 -0.449 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.669 1.253 -2.037 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.246 -0.038 -0.387 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.014 0.020 0.645 1.00 0.00 H +HETATM 169 H2S DHA C 1 3.441 -0.531 -0.917 1.00 0.00 H +HETATM 170 C117 DHA C 1 2.019 -3.184 -5.082 1.00 0.00 C +HETATM 171 H17R DHA C 1 2.464 -4.089 -5.372 1.00 0.00 H +HETATM 172 C118 DHA C 1 2.174 -2.884 -3.591 1.00 0.00 C +HETATM 173 H18R DHA C 1 1.425 -3.352 -3.003 1.00 0.00 H +HETATM 174 H18S DHA C 1 3.149 -3.329 -3.249 1.00 0.00 H +HETATM 175 C119 DHA C 1 2.290 -1.391 -3.229 1.00 0.00 C +HETATM 176 H19R DHA C 1 1.420 -1.068 -2.658 1.00 0.00 H +HETATM 177 C120 DHA C 1 3.217 -0.566 -3.587 1.00 0.00 C +HETATM 178 H20R DHA C 1 3.156 0.501 -3.293 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.509 -0.927 -4.367 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.304 -0.294 -3.962 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.800 -1.996 -4.260 1.00 0.00 H +HETATM 182 C122 DHA C 1 4.416 -0.591 -5.896 1.00 0.00 C +HETATM 183 H22R DHA C 1 5.168 -1.036 -6.472 1.00 0.00 H +HETATM 184 H22S DHA C 1 4.402 0.468 -5.995 1.00 0.00 H +HETATM 185 H22T DHA C 1 3.461 -0.962 -6.224 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.713 -2.696 0.971 1.00 0.00 C +HETATM 187 HX SPM C 2 3.794 -2.224 0.890 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.469 -4.162 0.583 1.00 0.00 C +HETATM 189 HA SPM C 2 5.170 -4.882 0.980 1.00 0.00 H +HETATM 190 HB SPM C 2 4.495 -4.242 -0.489 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.120 -4.515 0.862 1.00 0.00 O +HETATM 192 P31 SPM C 2 2.691 -5.242 2.250 1.00 0.00 P +HETATM 193 O32 SPM C 2 0.994 -5.359 2.061 1.00 0.00 O +HETATM 194 C31 SPM C 2 0.369 -6.276 2.905 1.00 0.00 C +HETATM 195 H1A SPM C 2 1.009 -7.188 3.033 1.00 0.00 H +HETATM 196 H1B SPM C 2 -0.632 -6.630 2.626 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.323 -5.615 4.293 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.359 -5.581 4.478 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.030 -6.263 5.089 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.369 -4.308 4.594 1.00 0.00 N +HETATM 201 C33 SPM C 2 -1.255 -3.904 3.492 1.00 0.00 C +HETATM 202 H3A SPM C 2 -0.700 -3.618 2.621 1.00 0.00 H +HETATM 203 H3B SPM C 2 -1.909 -4.738 3.296 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.824 -3.026 3.851 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.181 -4.449 5.851 1.00 0.00 C +HETATM 206 H4A SPM C 2 -1.775 -3.545 5.977 1.00 0.00 H +HETATM 207 H4B SPM C 2 -1.861 -5.275 5.761 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.449 -4.533 6.673 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.666 -3.225 4.848 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.439 -3.475 5.613 1.00 0.00 H +HETATM 211 H5B SPM C 2 1.268 -3.179 3.904 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.146 -2.308 5.042 1.00 0.00 H +HETATM 213 O33 SPM C 2 2.833 -4.302 3.307 1.00 0.00 O +HETATM 214 O34 SPM C 2 3.236 -6.597 2.400 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.658 -2.080 0.049 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.605 -2.363 0.086 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.530 -0.855 -0.541 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.586 -0.294 -0.797 1.00 0.00 O +HETATM 219 C1 SPM C 2 5.156 -2.671 2.495 1.00 0.00 C +HETATM 220 HR SPM C 2 4.894 -3.512 3.050 1.00 0.00 H +HETATM 221 O22 SPM C 2 6.557 -2.570 2.637 1.00 0.00 O +HETATM 222 H22 SPM C 2 6.879 -2.617 3.583 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 6.141 5.674 1.277 1.00 0.00 C -HETATM 225 H16R SA D 1 6.617 6.495 1.966 1.00 0.00 H -HETATM 226 H16S SA D 1 5.068 5.805 1.243 1.00 0.00 H -HETATM 227 H16T SA D 1 6.565 5.779 0.314 1.00 0.00 H -HETATM 228 C115 SA D 1 6.513 4.246 1.800 1.00 0.00 C -HETATM 229 H15R SA D 1 7.590 4.262 2.100 1.00 0.00 H -HETATM 230 H15S SA D 1 6.303 3.543 1.041 1.00 0.00 H -HETATM 231 C114 SA D 1 5.835 3.724 3.107 1.00 0.00 C -HETATM 232 H14R SA D 1 4.815 4.122 3.057 1.00 0.00 H -HETATM 233 H14S SA D 1 6.122 4.192 4.044 1.00 0.00 H -HETATM 234 C113 SA D 1 5.813 2.270 3.493 1.00 0.00 C -HETATM 235 H13R SA D 1 6.798 1.872 3.508 1.00 0.00 H -HETATM 236 H13S SA D 1 5.374 1.883 2.544 1.00 0.00 H -HETATM 237 C112 SA D 1 4.870 2.018 4.661 1.00 0.00 C -HETATM 238 H12R SA D 1 4.007 2.617 4.529 1.00 0.00 H -HETATM 239 H12S SA D 1 5.251 2.423 5.599 1.00 0.00 H -HETATM 240 C111 SA D 1 4.409 0.588 4.883 1.00 0.00 C -HETATM 241 H11R SA D 1 3.909 0.314 3.954 1.00 0.00 H -HETATM 242 H11S SA D 1 3.654 0.534 5.570 1.00 0.00 H -HETATM 243 C110 SA D 1 5.489 -0.435 5.293 1.00 0.00 C -HETATM 244 H10R SA D 1 5.483 -0.415 6.370 1.00 0.00 H -HETATM 245 H10S SA D 1 6.456 -0.200 4.920 1.00 0.00 H -HETATM 246 C19 SA D 1 5.155 -1.904 4.981 1.00 0.00 C -HETATM 247 H9R SA D 1 5.871 -2.518 5.574 1.00 0.00 H -HETATM 248 H9S SA D 1 5.462 -2.245 4.046 1.00 0.00 H -HETATM 249 C18 SA D 1 3.740 -2.443 5.121 1.00 0.00 C -HETATM 250 H8R SA D 1 3.612 -3.393 4.659 1.00 0.00 H -HETATM 251 H8S SA D 1 3.160 -1.878 4.484 1.00 0.00 H -HETATM 252 C17 SA D 1 3.064 -2.401 6.500 1.00 0.00 C -HETATM 253 H7R SA D 1 3.294 -1.470 7.135 1.00 0.00 H -HETATM 254 H7S SA D 1 3.424 -3.284 7.061 1.00 0.00 H -HETATM 255 C16 SA D 1 1.579 -2.531 6.476 1.00 0.00 C -HETATM 256 H6R SA D 1 1.205 -2.676 7.497 1.00 0.00 H -HETATM 257 H6S SA D 1 1.309 -3.453 5.888 1.00 0.00 H -HETATM 258 C15 SA D 1 0.904 -1.241 5.971 1.00 0.00 C -HETATM 259 H5R SA D 1 -0.087 -1.329 6.308 1.00 0.00 H -HETATM 260 H5S SA D 1 1.395 -0.325 6.294 1.00 0.00 H -HETATM 261 C14 SA D 1 0.645 -1.299 4.477 1.00 0.00 C -HETATM 262 H4R SA D 1 0.854 -2.300 4.110 1.00 0.00 H -HETATM 263 H4S SA D 1 -0.469 -1.205 4.422 1.00 0.00 H -HETATM 264 C13 SA D 1 1.164 -0.079 3.719 1.00 0.00 C -HETATM 265 H3R SA D 1 1.077 0.929 4.071 1.00 0.00 H -HETATM 266 C12 SA D 1 1.873 -0.206 2.627 1.00 0.00 C -HETATM 267 H2R SA D 1 1.963 -1.149 2.139 1.00 0.00 H +HETATM 224 C116 SA D 1 3.369 4.539 1.303 1.00 0.00 C +HETATM 225 H16R SA D 1 2.493 5.050 0.920 1.00 0.00 H +HETATM 226 H16S SA D 1 3.319 4.599 2.394 1.00 0.00 H +HETATM 227 H16T SA D 1 3.276 3.484 1.119 1.00 0.00 H +HETATM 228 C115 SA D 1 4.696 5.077 0.718 1.00 0.00 C +HETATM 229 H15R SA D 1 4.697 6.209 0.622 1.00 0.00 H +HETATM 230 H15S SA D 1 4.908 4.655 -0.268 1.00 0.00 H +HETATM 231 C114 SA D 1 5.926 4.787 1.596 1.00 0.00 C +HETATM 232 H14R SA D 1 5.664 5.047 2.638 1.00 0.00 H +HETATM 233 H14S SA D 1 6.748 5.438 1.262 1.00 0.00 H +HETATM 234 C113 SA D 1 6.476 3.363 1.505 1.00 0.00 C +HETATM 235 H13R SA D 1 6.815 3.127 0.526 1.00 0.00 H +HETATM 236 H13S SA D 1 5.736 2.584 1.852 1.00 0.00 H +HETATM 237 C112 SA D 1 7.761 3.051 2.408 1.00 0.00 C +HETATM 238 H12R SA D 1 8.286 4.034 2.425 1.00 0.00 H +HETATM 239 H12S SA D 1 8.363 2.284 1.949 1.00 0.00 H +HETATM 240 C111 SA D 1 7.488 2.520 3.838 1.00 0.00 C +HETATM 241 H11R SA D 1 8.365 2.514 4.468 1.00 0.00 H +HETATM 242 H11S SA D 1 7.283 1.467 3.667 1.00 0.00 H +HETATM 243 C110 SA D 1 6.450 3.267 4.636 1.00 0.00 C +HETATM 244 H10R SA D 1 5.511 3.265 4.027 1.00 0.00 H +HETATM 245 H10S SA D 1 6.841 4.279 4.757 1.00 0.00 H +HETATM 246 C19 SA D 1 6.086 2.685 6.053 1.00 0.00 C +HETATM 247 H9R SA D 1 6.921 2.864 6.695 1.00 0.00 H +HETATM 248 H9S SA D 1 6.092 1.603 6.127 1.00 0.00 H +HETATM 249 C18 SA D 1 4.852 3.340 6.584 1.00 0.00 C +HETATM 250 H8R SA D 1 4.780 4.320 6.207 1.00 0.00 H +HETATM 251 H8S SA D 1 4.959 3.498 7.670 1.00 0.00 H +HETATM 252 C17 SA D 1 3.503 2.689 6.334 1.00 0.00 C +HETATM 253 H7R SA D 1 2.807 3.378 6.815 1.00 0.00 H +HETATM 254 H7S SA D 1 3.519 1.765 6.874 1.00 0.00 H +HETATM 255 C16 SA D 1 2.971 2.400 4.937 1.00 0.00 C +HETATM 256 H6R SA D 1 3.052 3.330 4.342 1.00 0.00 H +HETATM 257 H6S SA D 1 1.908 2.235 5.087 1.00 0.00 H +HETATM 258 C15 SA D 1 3.606 1.172 4.214 1.00 0.00 C +HETATM 259 H5R SA D 1 4.665 1.298 4.101 1.00 0.00 H +HETATM 260 H5S SA D 1 3.155 1.087 3.205 1.00 0.00 H +HETATM 261 C14 SA D 1 3.262 -0.125 4.861 1.00 0.00 C +HETATM 262 H4R SA D 1 2.153 -0.272 4.823 1.00 0.00 H +HETATM 263 H4S SA D 1 3.580 -0.100 5.901 1.00 0.00 H +HETATM 264 C13 SA D 1 3.885 -1.356 4.236 1.00 0.00 C +HETATM 265 H3R SA D 1 3.632 -2.321 4.668 1.00 0.00 H +HETATM 266 C12 SA D 1 4.628 -1.372 3.153 1.00 0.00 C +HETATM 267 H2R SA D 1 4.960 -0.425 2.700 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 3 -HETATM 1 C116 AR A 1 -6.059 2.479 -3.085 1.00 0.00 C -HETATM 2 H16R AR A 1 -6.935 3.000 -3.511 1.00 0.00 H -HETATM 3 H16S AR A 1 -6.193 2.537 -1.945 1.00 0.00 H -HETATM 4 C115 AR A 1 -6.109 1.019 -3.540 1.00 0.00 C -HETATM 5 H15R AR A 1 -6.529 0.885 -4.555 1.00 0.00 H -HETATM 6 C114 AR A 1 -5.830 -0.035 -2.720 1.00 0.00 C -HETATM 7 H14R AR A 1 -5.971 -1.054 -3.031 1.00 0.00 H -HETATM 8 C113 AR A 1 -5.251 0.286 -1.425 1.00 0.00 C -HETATM 9 H13R AR A 1 -4.594 1.093 -1.512 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.461 -0.425 -1.116 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.255 0.377 -0.255 1.00 0.00 C -HETATM 12 H12R AR A 1 -6.199 1.191 0.484 1.00 0.00 H -HETATM 13 C111 AR A 1 -7.095 -0.623 0.099 1.00 0.00 C -HETATM 14 H11R AR A 1 -7.616 -0.481 1.022 1.00 0.00 H -HETATM 15 C110 AR A 1 -7.375 -1.871 -0.738 1.00 0.00 C -HETATM 16 H10R AR A 1 -7.757 -1.770 -1.736 1.00 0.00 H -HETATM 17 H10S AR A 1 -8.259 -2.246 -0.191 1.00 0.00 H -HETATM 18 C19 AR A 1 -6.270 -2.872 -0.870 1.00 0.00 C -HETATM 19 H9R AR A 1 -5.820 -2.867 -1.835 1.00 0.00 H -HETATM 20 C18 AR A 1 -5.750 -3.701 0.030 1.00 0.00 C -HETATM 21 H8R AR A 1 -4.892 -4.281 -0.332 1.00 0.00 H -HETATM 22 C17 AR A 1 -6.084 -3.655 1.478 1.00 0.00 C -HETATM 23 H7R AR A 1 -6.002 -4.636 1.975 1.00 0.00 H -HETATM 24 H7S AR A 1 -7.093 -3.332 1.504 1.00 0.00 H -HETATM 25 C16 AR A 1 -5.424 -2.548 2.301 1.00 0.00 C -HETATM 26 H6R AR A 1 -6.010 -1.973 2.995 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.139 -2.127 2.115 1.00 0.00 C -HETATM 28 H5R AR A 1 -3.865 -1.320 2.719 1.00 0.00 H -HETATM 29 C14 AR A 1 -3.095 -2.681 1.259 1.00 0.00 C -HETATM 30 H4R AR A 1 -3.395 -2.190 0.331 1.00 0.00 H -HETATM 31 H4S AR A 1 -3.214 -3.733 1.274 1.00 0.00 H -HETATM 32 C13 AR A 1 -1.679 -2.305 1.663 1.00 0.00 C -HETATM 33 H3R AR A 1 -1.088 -2.934 1.049 1.00 0.00 H -HETATM 34 H3S AR A 1 -1.521 -2.559 2.686 1.00 0.00 H -HETATM 35 C12 AR A 1 -1.321 -0.861 1.380 1.00 0.00 C -HETATM 36 H2R AR A 1 -0.408 -0.705 1.864 1.00 0.00 H -HETATM 37 H2S AR A 1 -2.000 -0.080 1.795 1.00 0.00 H -HETATM 38 C117 AR A 1 -4.766 3.102 -3.523 1.00 0.00 C -HETATM 39 H17R AR A 1 -3.912 2.538 -3.244 1.00 0.00 H -HETATM 40 H17S AR A 1 -4.770 3.209 -4.589 1.00 0.00 H -HETATM 41 C118 AR A 1 -4.479 4.493 -2.869 1.00 0.00 C -HETATM 42 H18R AR A 1 -5.426 5.064 -2.923 1.00 0.00 H -HETATM 43 H18S AR A 1 -4.326 4.326 -1.834 1.00 0.00 H -HETATM 44 C119 AR A 1 -3.399 5.349 -3.513 1.00 0.00 C -HETATM 45 H19R AR A 1 -2.480 4.827 -3.546 1.00 0.00 H -HETATM 46 H19S AR A 1 -3.637 5.562 -4.593 1.00 0.00 H -HETATM 47 C120 AR A 1 -3.131 6.728 -2.916 1.00 0.00 C -HETATM 48 H20R AR A 1 -2.345 7.222 -3.513 1.00 0.00 H -HETATM 49 H20S AR A 1 -2.721 6.626 -1.876 1.00 0.00 H -HETATM 50 H20T AR A 1 -4.001 7.388 -2.811 1.00 0.00 H -HETATM 51 C2 SPM A 2 -0.472 1.367 -1.610 1.00 0.00 C -HETATM 52 HX SPM A 2 -1.415 1.190 -2.176 1.00 0.00 H -HETATM 53 C3 SPM A 2 0.753 0.969 -2.510 1.00 0.00 C -HETATM 54 HA SPM A 2 1.050 0.041 -2.079 1.00 0.00 H -HETATM 55 HB SPM A 2 1.606 1.658 -2.405 1.00 0.00 H -HETATM 56 O31 SPM A 2 0.432 0.731 -3.868 1.00 0.00 O -HETATM 57 P31 SPM A 2 0.067 1.880 -4.859 1.00 0.00 P -HETATM 58 O32 SPM A 2 -1.523 2.033 -4.601 1.00 0.00 O -HETATM 59 C31 SPM A 2 -2.471 1.182 -5.413 1.00 0.00 C -HETATM 60 H1A SPM A 2 -2.061 0.932 -6.348 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.431 1.737 -5.482 1.00 0.00 H -HETATM 62 C32 SPM A 2 -2.676 -0.060 -4.464 1.00 0.00 C -HETATM 63 H2A SPM A 2 -3.615 0.069 -3.988 1.00 0.00 H -HETATM 64 H2B SPM A 2 -2.005 -0.195 -3.580 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.671 -1.291 -5.200 1.00 0.00 N -HETATM 66 C33 SPM A 2 -3.590 -1.239 -6.306 1.00 0.00 C -HETATM 67 H3A SPM A 2 -4.552 -0.941 -5.909 1.00 0.00 H -HETATM 68 H3B SPM A 2 -3.109 -0.570 -7.079 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.625 -2.245 -6.765 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.297 -1.576 -5.680 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.385 -2.574 -6.130 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.018 -0.790 -6.360 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.548 -1.687 -4.897 1.00 0.00 H -HETATM 74 C35 SPM A 2 -3.093 -2.342 -4.276 1.00 0.00 C -HETATM 75 H5A SPM A 2 -2.501 -2.138 -3.369 1.00 0.00 H -HETATM 76 H5B SPM A 2 -4.135 -2.285 -4.121 1.00 0.00 H -HETATM 77 H5C SPM A 2 -2.740 -3.338 -4.575 1.00 0.00 H -HETATM 78 O33 SPM A 2 0.314 1.400 -6.212 1.00 0.00 O -HETATM 79 O34 SPM A 2 0.638 3.176 -4.509 1.00 0.00 O -HETATM 80 N11 SPM A 2 -0.506 0.625 -0.261 1.00 0.00 N -HETATM 81 H11 SPM A 2 -0.010 1.026 0.498 1.00 0.00 H -HETATM 82 C11 SPM A 2 -1.167 -0.534 -0.073 1.00 0.00 C -HETATM 83 O12 SPM A 2 -1.572 -1.180 -1.029 1.00 0.00 O -HETATM 84 C1 SPM A 2 -0.276 2.952 -1.354 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.089 3.538 -2.314 1.00 0.00 H -HETATM 86 O22 SPM A 2 0.820 3.104 -0.517 1.00 0.00 O -HETATM 87 H22 SPM A 2 0.996 3.980 -0.216 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.957 -1.047 -1.236 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.637 -1.253 -2.034 1.00 0.00 H +HETATM 3 H16S AR A 1 -8.525 -0.909 -0.268 1.00 0.00 H +HETATM 4 C115 AR A 1 -6.996 -2.194 -1.204 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.173 -2.947 -1.974 1.00 0.00 H +HETATM 6 C114 AR A 1 -5.958 -2.336 -0.350 1.00 0.00 C +HETATM 7 H14R AR A 1 -5.422 -3.287 -0.322 1.00 0.00 H +HETATM 8 C113 AR A 1 -5.788 -1.508 0.905 1.00 0.00 C +HETATM 9 H13R AR A 1 -6.544 -0.694 0.920 1.00 0.00 H +HETATM 10 H13S AR A 1 -4.821 -1.020 0.962 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.136 -2.530 2.034 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.977 -3.182 1.904 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.392 -2.573 3.096 1.00 0.00 C +HETATM 14 H11R AR A 1 -5.637 -3.289 3.911 1.00 0.00 H +HETATM 15 C110 AR A 1 -4.178 -1.630 3.300 1.00 0.00 C +HETATM 16 H10R AR A 1 -4.436 -0.670 2.930 1.00 0.00 H +HETATM 17 H10S AR A 1 -3.279 -2.067 2.847 1.00 0.00 H +HETATM 18 C19 AR A 1 -3.904 -1.455 4.761 1.00 0.00 C +HETATM 19 H9R AR A 1 -4.312 -2.203 5.362 1.00 0.00 H +HETATM 20 C18 AR A 1 -3.078 -0.498 5.180 1.00 0.00 C +HETATM 21 H8R AR A 1 -2.793 -0.545 6.236 1.00 0.00 H +HETATM 22 C17 AR A 1 -2.708 0.742 4.423 1.00 0.00 C +HETATM 23 H7R AR A 1 -2.882 0.688 3.389 1.00 0.00 H +HETATM 24 H7S AR A 1 -1.619 0.855 4.550 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.381 2.063 4.856 1.00 0.00 C +HETATM 26 H6R AR A 1 -3.042 2.207 5.862 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.202 2.897 4.230 1.00 0.00 C +HETATM 28 H5R AR A 1 -4.514 3.755 4.858 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.863 2.819 2.823 1.00 0.00 C +HETATM 30 H4R AR A 1 -5.907 3.145 3.023 1.00 0.00 H +HETATM 31 H4S AR A 1 -4.998 1.758 2.486 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.184 3.654 1.726 1.00 0.00 C +HETATM 33 H3R AR A 1 -3.047 3.527 1.819 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.281 4.762 2.057 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.764 3.445 0.354 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.516 4.341 -0.232 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.866 3.256 0.399 1.00 0.00 H +HETATM 38 C117 AR A 1 -7.153 0.217 -1.734 1.00 0.00 C +HETATM 39 H17R AR A 1 -6.578 0.563 -0.912 1.00 0.00 H +HETATM 40 H17S AR A 1 -6.444 -0.187 -2.519 1.00 0.00 H +HETATM 41 C118 AR A 1 -7.759 1.450 -2.371 1.00 0.00 C +HETATM 42 H18R AR A 1 -8.229 1.186 -3.280 1.00 0.00 H +HETATM 43 H18S AR A 1 -8.562 1.817 -1.740 1.00 0.00 H +HETATM 44 C119 AR A 1 -6.737 2.632 -2.678 1.00 0.00 C +HETATM 45 H19R AR A 1 -6.229 2.810 -1.735 1.00 0.00 H +HETATM 46 H19S AR A 1 -6.081 2.291 -3.515 1.00 0.00 H +HETATM 47 C120 AR A 1 -7.291 4.004 -3.105 1.00 0.00 C +HETATM 48 H20R AR A 1 -6.490 4.699 -3.323 1.00 0.00 H +HETATM 49 H20S AR A 1 -7.957 4.466 -2.377 1.00 0.00 H +HETATM 50 H20T AR A 1 -7.877 3.896 -3.992 1.00 0.00 H +HETATM 51 C2 SPM A 2 -2.893 1.359 -2.320 1.00 0.00 C +HETATM 52 HX SPM A 2 -2.604 1.812 -3.218 1.00 0.00 H +HETATM 53 C3 SPM A 2 -3.910 0.318 -2.625 1.00 0.00 C +HETATM 54 HA SPM A 2 -4.819 0.565 -1.998 1.00 0.00 H +HETATM 55 HB SPM A 2 -3.570 -0.658 -2.416 1.00 0.00 H +HETATM 56 O31 SPM A 2 -4.396 0.533 -4.014 1.00 0.00 O +HETATM 57 P31 SPM A 2 -3.842 -0.372 -5.164 1.00 0.00 P +HETATM 58 O32 SPM A 2 -4.778 -1.673 -5.241 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.529 -2.731 -4.317 1.00 0.00 C +HETATM 60 H1A SPM A 2 -5.516 -3.053 -3.899 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.893 -2.436 -3.405 1.00 0.00 H +HETATM 62 C32 SPM A 2 -4.021 -4.000 -4.947 1.00 0.00 C +HETATM 63 H2A SPM A 2 -4.745 -4.386 -5.750 1.00 0.00 H +HETATM 64 H2B SPM A 2 -3.924 -4.730 -4.166 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.625 -3.937 -5.523 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.536 -3.198 -6.829 1.00 0.00 C +HETATM 67 H3A SPM A 2 -2.480 -2.101 -6.660 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.719 -3.565 -7.423 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.504 -3.339 -7.188 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.658 -3.619 -4.430 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.726 -2.553 -4.112 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.823 -4.341 -3.618 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.689 -3.806 -4.781 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.239 -5.371 -5.830 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.238 -5.335 -6.375 1.00 0.00 H +HETATM 76 H5B SPM A 2 -2.191 -6.069 -4.980 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.931 -5.666 -6.612 1.00 0.00 H +HETATM 78 O33 SPM A 2 -2.441 -0.700 -4.739 1.00 0.00 O +HETATM 79 O34 SPM A 2 -4.091 0.355 -6.419 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.475 2.443 -1.484 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.490 3.349 -1.905 1.00 0.00 H +HETATM 82 C11 SPM A 2 -4.099 2.271 -0.322 1.00 0.00 C +HETATM 83 O12 SPM A 2 -4.215 1.157 0.189 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.513 0.717 -1.802 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.803 1.543 -1.870 1.00 0.00 H +HETATM 86 O22 SPM A 2 -0.988 -0.371 -2.629 1.00 0.00 O +HETATM 87 H22 SPM A 2 -1.181 -0.316 -3.566 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 0.052 6.741 0.903 1.00 0.00 C -HETATM 90 H16R SA B 1 -0.292 7.621 1.535 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.802 6.147 0.625 1.00 0.00 H -HETATM 92 H16T SA B 1 0.555 7.023 0.024 1.00 0.00 H -HETATM 93 C115 SA B 1 1.053 5.894 1.697 1.00 0.00 C -HETATM 94 H15R SA B 1 1.747 6.566 2.206 1.00 0.00 H -HETATM 95 H15S SA B 1 1.628 5.339 0.967 1.00 0.00 H -HETATM 96 C114 SA B 1 0.385 5.120 2.830 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.540 4.671 2.473 1.00 0.00 H -HETATM 98 H14S SA B 1 0.101 5.865 3.509 1.00 0.00 H -HETATM 99 C113 SA B 1 1.231 3.964 3.423 1.00 0.00 C -HETATM 100 H13R SA B 1 2.098 4.454 3.829 1.00 0.00 H -HETATM 101 H13S SA B 1 1.494 3.290 2.637 1.00 0.00 H -HETATM 102 C112 SA B 1 0.677 3.204 4.575 1.00 0.00 C -HETATM 103 H12R SA B 1 0.184 3.931 5.107 1.00 0.00 H -HETATM 104 H12S SA B 1 1.502 2.708 5.067 1.00 0.00 H -HETATM 105 C111 SA B 1 -0.413 2.215 4.244 1.00 0.00 C -HETATM 106 H11R SA B 1 -0.012 1.296 3.778 1.00 0.00 H -HETATM 107 H11S SA B 1 -1.082 2.662 3.574 1.00 0.00 H -HETATM 108 C110 SA B 1 -1.234 1.823 5.509 1.00 0.00 C -HETATM 109 H10R SA B 1 -1.589 2.668 5.999 1.00 0.00 H -HETATM 110 H10S SA B 1 -0.506 1.283 6.175 1.00 0.00 H -HETATM 111 C19 SA B 1 -2.266 0.780 5.104 1.00 0.00 C -HETATM 112 H9R SA B 1 -2.349 -0.062 5.816 1.00 0.00 H -HETATM 113 H9S SA B 1 -1.874 0.268 4.245 1.00 0.00 H -HETATM 114 C18 SA B 1 -3.710 1.357 4.916 1.00 0.00 C -HETATM 115 H8R SA B 1 -4.004 1.684 5.830 1.00 0.00 H -HETATM 116 H8S SA B 1 -4.395 0.599 4.611 1.00 0.00 H -HETATM 117 C17 SA B 1 -3.839 2.505 3.960 1.00 0.00 C -HETATM 118 H7R SA B 1 -3.093 3.270 4.081 1.00 0.00 H -HETATM 119 H7S SA B 1 -4.638 3.128 4.311 1.00 0.00 H -HETATM 120 C16 SA B 1 -3.985 2.071 2.462 1.00 0.00 C -HETATM 121 H6R SA B 1 -4.856 1.316 2.392 1.00 0.00 H -HETATM 122 H6S SA B 1 -3.135 1.383 2.314 1.00 0.00 H -HETATM 123 C15 SA B 1 -4.271 3.076 1.285 1.00 0.00 C -HETATM 124 H5R SA B 1 -5.181 3.599 1.612 1.00 0.00 H -HETATM 125 H5S SA B 1 -4.572 2.571 0.407 1.00 0.00 H -HETATM 126 C14 SA B 1 -3.105 4.102 1.102 1.00 0.00 C -HETATM 127 H4R SA B 1 -2.844 4.519 2.098 1.00 0.00 H -HETATM 128 H4S SA B 1 -3.432 4.966 0.471 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.829 3.387 0.576 1.00 0.00 C -HETATM 130 H3R SA B 1 -1.322 2.715 1.223 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.459 3.547 -0.718 1.00 0.00 C -HETATM 132 H2R SA B 1 -2.023 4.226 -1.381 1.00 0.00 H +HETATM 89 C116 SA B 1 -0.828 5.652 -1.804 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.677 5.034 -2.039 1.00 0.00 H +HETATM 91 H16S SA B 1 0.069 5.406 -2.302 1.00 0.00 H +HETATM 92 H16T SA B 1 -1.051 6.647 -2.162 1.00 0.00 H +HETATM 93 C115 SA B 1 -0.623 5.649 -0.289 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.483 6.119 0.152 1.00 0.00 H +HETATM 95 H15S SA B 1 0.183 6.393 -0.087 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.324 4.183 0.261 1.00 0.00 C +HETATM 97 H14R SA B 1 0.534 3.654 -0.174 1.00 0.00 H +HETATM 98 H14S SA B 1 -1.155 3.435 0.148 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.315 4.181 1.809 1.00 0.00 C +HETATM 100 H13R SA B 1 -1.195 4.783 2.098 1.00 0.00 H +HETATM 101 H13S SA B 1 0.570 4.760 2.124 1.00 0.00 H +HETATM 102 C112 SA B 1 -0.303 2.814 2.437 1.00 0.00 C +HETATM 103 H12R SA B 1 -1.315 2.459 2.262 1.00 0.00 H +HETATM 104 H12S SA B 1 -0.223 2.812 3.533 1.00 0.00 H +HETATM 105 C111 SA B 1 0.728 1.858 1.860 1.00 0.00 C +HETATM 106 H11R SA B 1 1.727 2.316 2.022 1.00 0.00 H +HETATM 107 H11S SA B 1 0.608 1.879 0.767 1.00 0.00 H +HETATM 108 C110 SA B 1 0.541 0.405 2.224 1.00 0.00 C +HETATM 109 H10R SA B 1 -0.469 0.156 1.947 1.00 0.00 H +HETATM 110 H10S SA B 1 0.479 0.350 3.313 1.00 0.00 H +HETATM 111 C19 SA B 1 1.520 -0.684 1.601 1.00 0.00 C +HETATM 112 H9R SA B 1 2.430 -0.779 2.238 1.00 0.00 H +HETATM 113 H9S SA B 1 1.885 -0.187 0.665 1.00 0.00 H +HETATM 114 C18 SA B 1 0.893 -2.033 1.292 1.00 0.00 C +HETATM 115 H8R SA B 1 -0.127 -2.120 1.624 1.00 0.00 H +HETATM 116 H8S SA B 1 1.309 -2.870 1.804 1.00 0.00 H +HETATM 117 C17 SA B 1 0.773 -2.304 -0.246 1.00 0.00 C +HETATM 118 H7R SA B 1 1.818 -2.660 -0.573 1.00 0.00 H +HETATM 119 H7S SA B 1 0.425 -1.373 -0.787 1.00 0.00 H +HETATM 120 C16 SA B 1 -0.110 -3.484 -0.683 1.00 0.00 C +HETATM 121 H6R SA B 1 0.375 -4.460 -0.456 1.00 0.00 H +HETATM 122 H6S SA B 1 -0.213 -3.530 -1.748 1.00 0.00 H +HETATM 123 C15 SA B 1 -1.584 -3.459 -0.212 1.00 0.00 C +HETATM 124 H5R SA B 1 -1.587 -3.436 0.868 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.010 -4.442 -0.563 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.328 -2.297 -0.805 1.00 0.00 C +HETATM 127 H4R SA B 1 -3.421 -2.488 -0.678 1.00 0.00 H +HETATM 128 H4S SA B 1 -2.114 -2.204 -1.857 1.00 0.00 H +HETATM 129 C13 SA B 1 -2.021 -1.039 0.001 1.00 0.00 C +HETATM 130 H3R SA B 1 -2.076 -1.158 1.118 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.605 0.163 -0.450 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.276 0.906 0.302 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 -1.147 -3.958 -2.284 1.00 0.00 C -HETATM 135 H16R DHA C 1 -0.761 -2.957 -2.064 1.00 0.00 H -HETATM 136 C115 DHA C 1 -0.491 -4.727 -3.462 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.294 -4.045 -3.883 1.00 0.00 H -HETATM 138 H15S DHA C 1 -1.138 -4.837 -4.312 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.075 -6.016 -2.977 1.00 0.00 C -HETATM 140 H14R DHA C 1 -0.588 -6.897 -2.886 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.368 -6.332 -2.882 1.00 0.00 C -HETATM 142 H13R DHA C 1 1.571 -7.369 -2.795 1.00 0.00 H -HETATM 143 C112 DHA C 1 2.552 -5.495 -3.155 1.00 0.00 C -HETATM 144 H12R DHA C 1 3.469 -6.065 -2.891 1.00 0.00 H -HETATM 145 H12S DHA C 1 2.578 -4.617 -2.434 1.00 0.00 H -HETATM 146 C111 DHA C 1 2.544 -5.082 -4.584 1.00 0.00 C -HETATM 147 H11R DHA C 1 2.470 -5.856 -5.313 1.00 0.00 H -HETATM 148 C110 DHA C 1 2.567 -3.791 -4.923 1.00 0.00 C -HETATM 149 H10R DHA C 1 2.540 -3.521 -6.028 1.00 0.00 H -HETATM 150 C19 DHA C 1 2.607 -2.599 -3.970 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.918 -2.787 -3.104 1.00 0.00 H -HETATM 152 H9S DHA C 1 2.146 -1.736 -4.537 1.00 0.00 H -HETATM 153 C18 DHA C 1 3.962 -2.262 -3.336 1.00 0.00 C -HETATM 154 H8R DHA C 1 4.370 -3.040 -2.783 1.00 0.00 H -HETATM 155 C17 DHA C 1 4.792 -1.253 -3.574 1.00 0.00 C -HETATM 156 H7R DHA C 1 5.767 -1.334 -3.204 1.00 0.00 H -HETATM 157 C16 DHA C 1 4.464 0.047 -4.214 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.489 -0.097 -4.699 1.00 0.00 H -HETATM 159 H6S DHA C 1 5.069 0.143 -5.078 1.00 0.00 H -HETATM 160 C15 DHA C 1 4.692 1.197 -3.302 1.00 0.00 C -HETATM 161 H5R DHA C 1 5.520 1.206 -2.593 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.814 2.163 -3.228 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.970 2.207 -3.966 1.00 0.00 H -HETATM 164 C13 DHA C 1 3.798 3.382 -2.346 1.00 0.00 C -HETATM 165 H3R DHA C 1 2.785 3.753 -1.979 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.132 4.156 -3.038 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.738 3.234 -1.100 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.925 4.198 -0.646 1.00 0.00 H -HETATM 169 H2S DHA C 1 5.792 2.825 -1.219 1.00 0.00 H -HETATM 170 C117 DHA C 1 -2.298 -4.301 -1.789 1.00 0.00 C -HETATM 171 H17R DHA C 1 -2.608 -3.652 -0.986 1.00 0.00 H -HETATM 172 C118 DHA C 1 -3.159 -5.528 -2.049 1.00 0.00 C -HETATM 173 H18R DHA C 1 -2.518 -6.285 -2.467 1.00 0.00 H -HETATM 174 H18S DHA C 1 -3.516 -5.988 -0.998 1.00 0.00 H -HETATM 175 C119 DHA C 1 -4.430 -5.202 -2.871 1.00 0.00 C -HETATM 176 H19R DHA C 1 -5.133 -4.675 -2.270 1.00 0.00 H -HETATM 177 C120 DHA C 1 -4.602 -5.425 -4.196 1.00 0.00 C -HETATM 178 H20R DHA C 1 -5.551 -5.058 -4.638 1.00 0.00 H -HETATM 179 C121 DHA C 1 -3.568 -6.172 -5.098 1.00 0.00 C -HETATM 180 H21R DHA C 1 -2.897 -5.429 -5.457 1.00 0.00 H -HETATM 181 H21S DHA C 1 -2.994 -6.866 -4.466 1.00 0.00 H -HETATM 182 C122 DHA C 1 -4.286 -6.750 -6.372 1.00 0.00 C -HETATM 183 H22R DHA C 1 -5.014 -7.625 -6.146 1.00 0.00 H -HETATM 184 H22S DHA C 1 -3.464 -7.150 -6.893 1.00 0.00 H -HETATM 185 H22T DHA C 1 -4.765 -5.915 -6.951 1.00 0.00 H -HETATM 186 C2 SPM C 2 3.446 0.100 0.723 1.00 0.00 C -HETATM 187 HX SPM C 2 2.720 -0.475 0.202 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.778 -0.720 0.991 1.00 0.00 C -HETATM 189 HA SPM C 2 5.650 -0.009 0.877 1.00 0.00 H -HETATM 190 HB SPM C 2 4.895 -1.216 1.928 1.00 0.00 H -HETATM 191 O31 SPM C 2 4.809 -1.692 -0.091 1.00 0.00 O -HETATM 192 P31 SPM C 2 4.035 -3.148 0.052 1.00 0.00 P -HETATM 193 O32 SPM C 2 2.628 -2.834 -0.614 1.00 0.00 O -HETATM 194 C31 SPM C 2 1.441 -2.937 0.089 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.728 -2.279 -0.386 1.00 0.00 H -HETATM 196 H1B SPM C 2 1.457 -2.629 1.144 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.898 -4.412 -0.046 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.362 -4.753 -0.981 1.00 0.00 H -HETATM 199 H2B SPM C 2 -0.206 -4.315 -0.118 1.00 0.00 H -HETATM 200 N31 SPM C 2 1.177 -5.472 0.942 1.00 0.00 N -HETATM 201 C33 SPM C 2 2.530 -6.019 0.840 1.00 0.00 C -HETATM 202 H3A SPM C 2 2.785 -6.563 -0.157 1.00 0.00 H -HETATM 203 H3B SPM C 2 3.136 -5.158 0.870 1.00 0.00 H -HETATM 204 H3C SPM C 2 2.756 -6.651 1.724 1.00 0.00 H -HETATM 205 C34 SPM C 2 0.951 -4.918 2.294 1.00 0.00 C -HETATM 206 H4A SPM C 2 1.387 -5.654 2.932 1.00 0.00 H -HETATM 207 H4B SPM C 2 1.610 -4.027 2.376 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.163 -4.638 2.390 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.271 -6.617 0.867 1.00 0.00 C -HETATM 210 H5A SPM C 2 0.780 -7.399 1.391 1.00 0.00 H -HETATM 211 H5B SPM C 2 -0.681 -6.482 1.413 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.069 -6.987 -0.159 1.00 0.00 H -HETATM 213 O33 SPM C 2 3.705 -3.320 1.480 1.00 0.00 O -HETATM 214 O34 SPM C 2 4.631 -4.288 -0.687 1.00 0.00 O -HETATM 215 N11 SPM C 2 3.752 1.170 -0.251 1.00 0.00 N -HETATM 216 H11 SPM C 2 3.936 0.846 -1.190 1.00 0.00 H -HETATM 217 C11 SPM C 2 4.043 2.448 0.000 1.00 0.00 C -HETATM 218 O12 SPM C 2 3.508 3.038 0.857 1.00 0.00 O -HETATM 219 C1 SPM C 2 2.765 0.505 2.022 1.00 0.00 C -HETATM 220 HR SPM C 2 3.287 1.213 2.598 1.00 0.00 H -HETATM 221 O22 SPM C 2 1.558 1.156 1.762 1.00 0.00 O -HETATM 222 H22 SPM C 2 1.886 2.044 1.451 1.00 0.00 H +HETATM 134 C116 DHA C 1 1.026 -2.536 -6.133 1.00 0.00 C +HETATM 135 H16R DHA C 1 0.933 -3.015 -7.124 1.00 0.00 H +HETATM 136 C115 DHA C 1 0.525 -1.148 -6.055 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.461 -0.858 -4.975 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.449 -1.039 -6.485 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.409 -0.162 -6.749 1.00 0.00 C +HETATM 140 H14R DHA C 1 2.369 -0.546 -7.091 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.059 1.119 -7.000 1.00 0.00 C +HETATM 142 H13R DHA C 1 1.756 1.795 -7.475 1.00 0.00 H +HETATM 143 C112 DHA C 1 -0.232 1.850 -6.563 1.00 0.00 C +HETATM 144 H12R DHA C 1 -1.084 1.264 -6.881 1.00 0.00 H +HETATM 145 H12S DHA C 1 -0.358 2.829 -6.964 1.00 0.00 H +HETATM 146 C111 DHA C 1 -0.186 1.985 -5.101 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.781 1.271 -4.595 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.620 2.706 -4.375 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.562 2.539 -3.318 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.630 3.783 -4.853 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.664 4.480 -4.068 1.00 0.00 H +HETATM 152 H9S DHA C 1 1.388 4.314 -5.746 1.00 0.00 H +HETATM 153 C18 DHA C 1 2.999 3.179 -5.003 1.00 0.00 C +HETATM 154 H8R DHA C 1 3.161 2.712 -5.977 1.00 0.00 H +HETATM 155 C17 DHA C 1 3.978 3.161 -4.125 1.00 0.00 C +HETATM 156 H7R DHA C 1 4.933 2.618 -4.452 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.906 3.698 -2.691 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.494 4.723 -2.804 1.00 0.00 H +HETATM 159 H6S DHA C 1 4.910 3.725 -2.165 1.00 0.00 H +HETATM 160 C15 DHA C 1 2.857 2.962 -1.932 1.00 0.00 C +HETATM 161 H5R DHA C 1 1.870 3.319 -1.968 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.081 1.773 -1.299 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.203 1.284 -0.845 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.457 1.106 -1.143 1.00 0.00 C +HETATM 165 H3R DHA C 1 5.300 1.772 -0.818 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.786 0.853 -2.158 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.438 -0.089 -0.201 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.350 0.277 0.816 1.00 0.00 H +HETATM 169 H2S DHA C 1 3.579 -0.716 -0.455 1.00 0.00 H +HETATM 170 C117 DHA C 1 1.781 -3.201 -5.258 1.00 0.00 C +HETATM 171 H17R DHA C 1 2.165 -4.107 -5.609 1.00 0.00 H +HETATM 172 C118 DHA C 1 2.072 -2.810 -3.785 1.00 0.00 C +HETATM 173 H18R DHA C 1 1.282 -3.203 -3.122 1.00 0.00 H +HETATM 174 H18S DHA C 1 3.059 -3.349 -3.520 1.00 0.00 H +HETATM 175 C119 DHA C 1 2.258 -1.417 -3.456 1.00 0.00 C +HETATM 176 H19R DHA C 1 1.406 -0.925 -2.929 1.00 0.00 H +HETATM 177 C120 DHA C 1 3.343 -0.685 -3.773 1.00 0.00 C +HETATM 178 H20R DHA C 1 3.235 0.402 -3.507 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.617 -1.153 -4.391 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.408 -1.195 -3.645 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.594 -2.220 -4.728 1.00 0.00 H +HETATM 182 C122 DHA C 1 4.990 -0.230 -5.486 1.00 0.00 C +HETATM 183 H22R DHA C 1 6.003 -0.408 -5.849 1.00 0.00 H +HETATM 184 H22S DHA C 1 4.801 0.802 -5.086 1.00 0.00 H +HETATM 185 H22T DHA C 1 4.320 -0.416 -6.370 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.930 -2.766 1.226 1.00 0.00 C +HETATM 187 HX SPM C 2 3.973 -2.259 1.284 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.569 -4.227 0.725 1.00 0.00 C +HETATM 189 HA SPM C 2 5.215 -4.884 1.262 1.00 0.00 H +HETATM 190 HB SPM C 2 4.751 -4.249 -0.337 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.154 -4.504 0.940 1.00 0.00 O +HETATM 192 P31 SPM C 2 2.705 -5.353 2.218 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.142 -5.356 2.011 1.00 0.00 O +HETATM 194 C31 SPM C 2 0.332 -6.236 2.786 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.817 -7.222 2.795 1.00 0.00 H +HETATM 196 H1B SPM C 2 -0.661 -6.229 2.371 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.178 -5.799 4.283 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.239 -5.653 4.672 1.00 0.00 H +HETATM 199 H2B SPM C 2 -0.335 -6.540 4.908 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.510 -4.442 4.490 1.00 0.00 N +HETATM 201 C33 SPM C 2 -1.516 -4.022 3.542 1.00 0.00 C +HETATM 202 H3A SPM C 2 -0.922 -3.656 2.720 1.00 0.00 H +HETATM 203 H3B SPM C 2 -2.068 -4.891 3.327 1.00 0.00 H +HETATM 204 H3C SPM C 2 -2.150 -3.308 4.077 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.088 -4.461 5.821 1.00 0.00 C +HETATM 206 H4A SPM C 2 -1.535 -3.428 5.944 1.00 0.00 H +HETATM 207 H4B SPM C 2 -1.810 -5.240 5.811 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.241 -4.676 6.501 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.550 -3.383 4.515 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.264 -3.526 5.307 1.00 0.00 H +HETATM 211 H5B SPM C 2 1.029 -3.349 3.536 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.122 -2.433 4.640 1.00 0.00 H +HETATM 213 O33 SPM C 2 2.954 -4.431 3.343 1.00 0.00 O +HETATM 214 O34 SPM C 2 3.172 -6.724 2.193 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.868 -2.086 0.210 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.838 -2.339 0.388 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.718 -0.881 -0.332 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.768 -0.428 -0.755 1.00 0.00 O +HETATM 219 C1 SPM C 2 5.484 -2.598 2.703 1.00 0.00 C +HETATM 220 HR SPM C 2 5.005 -3.395 3.227 1.00 0.00 H +HETATM 221 O22 SPM C 2 6.932 -2.504 2.904 1.00 0.00 O +HETATM 222 H22 SPM C 2 6.960 -2.400 3.868 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 6.285 6.707 1.798 1.00 0.00 C -HETATM 225 H16R SA D 1 6.186 7.189 2.751 1.00 0.00 H -HETATM 226 H16S SA D 1 5.298 6.514 1.297 1.00 0.00 H -HETATM 227 H16T SA D 1 6.904 7.339 1.164 1.00 0.00 H -HETATM 228 C115 SA D 1 6.913 5.336 1.968 1.00 0.00 C -HETATM 229 H15R SA D 1 7.972 5.288 2.219 1.00 0.00 H -HETATM 230 H15S SA D 1 6.824 4.844 1.016 1.00 0.00 H -HETATM 231 C114 SA D 1 6.092 4.607 3.081 1.00 0.00 C -HETATM 232 H14R SA D 1 5.031 4.734 2.886 1.00 0.00 H -HETATM 233 H14S SA D 1 6.303 5.100 4.047 1.00 0.00 H -HETATM 234 C113 SA D 1 6.370 3.075 3.271 1.00 0.00 C -HETATM 235 H13R SA D 1 7.399 2.808 3.583 1.00 0.00 H -HETATM 236 H13S SA D 1 6.267 2.528 2.305 1.00 0.00 H -HETATM 237 C112 SA D 1 5.382 2.416 4.241 1.00 0.00 C -HETATM 238 H12R SA D 1 4.394 2.777 3.873 1.00 0.00 H -HETATM 239 H12S SA D 1 5.551 2.782 5.205 1.00 0.00 H -HETATM 240 C111 SA D 1 5.427 0.872 4.248 1.00 0.00 C -HETATM 241 H11R SA D 1 5.477 0.401 3.273 1.00 0.00 H -HETATM 242 H11S SA D 1 4.406 0.611 4.503 1.00 0.00 H -HETATM 243 C110 SA D 1 6.470 0.205 5.114 1.00 0.00 C -HETATM 244 H10R SA D 1 6.314 0.327 6.219 1.00 0.00 H -HETATM 245 H10S SA D 1 7.451 0.566 4.825 1.00 0.00 H -HETATM 246 C19 SA D 1 6.459 -1.400 5.002 1.00 0.00 C -HETATM 247 H9R SA D 1 7.133 -1.794 5.750 1.00 0.00 H -HETATM 248 H9S SA D 1 6.890 -1.833 4.089 1.00 0.00 H -HETATM 249 C18 SA D 1 5.039 -2.010 5.155 1.00 0.00 C -HETATM 250 H8R SA D 1 5.160 -3.086 5.090 1.00 0.00 H -HETATM 251 H8S SA D 1 4.412 -1.603 4.340 1.00 0.00 H -HETATM 252 C17 SA D 1 4.248 -1.757 6.436 1.00 0.00 C -HETATM 253 H7R SA D 1 4.139 -0.677 6.508 1.00 0.00 H -HETATM 254 H7S SA D 1 4.841 -2.055 7.263 1.00 0.00 H -HETATM 255 C16 SA D 1 2.892 -2.515 6.462 1.00 0.00 C -HETATM 256 H6R SA D 1 2.681 -2.874 7.439 1.00 0.00 H -HETATM 257 H6S SA D 1 3.043 -3.415 5.884 1.00 0.00 H -HETATM 258 C15 SA D 1 1.641 -1.802 6.172 1.00 0.00 C -HETATM 259 H5R SA D 1 0.957 -2.343 6.704 1.00 0.00 H -HETATM 260 H5S SA D 1 1.645 -0.769 6.544 1.00 0.00 H -HETATM 261 C14 SA D 1 1.294 -1.873 4.713 1.00 0.00 C -HETATM 262 H4R SA D 1 1.598 -2.804 4.197 1.00 0.00 H -HETATM 263 H4S SA D 1 0.257 -1.914 4.631 1.00 0.00 H -HETATM 264 C13 SA D 1 1.759 -0.655 3.911 1.00 0.00 C -HETATM 265 H3R SA D 1 1.426 0.297 4.256 1.00 0.00 H -HETATM 266 C12 SA D 1 2.425 -0.694 2.795 1.00 0.00 C -HETATM 267 H2R SA D 1 2.810 -1.689 2.380 1.00 0.00 H +HETATM 224 C116 SA D 1 3.392 4.323 1.227 1.00 0.00 C +HETATM 225 H16R SA D 1 2.439 4.553 0.699 1.00 0.00 H +HETATM 226 H16S SA D 1 3.124 4.623 2.267 1.00 0.00 H +HETATM 227 H16T SA D 1 3.528 3.210 1.168 1.00 0.00 H +HETATM 228 C115 SA D 1 4.637 5.112 0.696 1.00 0.00 C +HETATM 229 H15R SA D 1 4.379 6.177 0.765 1.00 0.00 H +HETATM 230 H15S SA D 1 4.749 4.855 -0.309 1.00 0.00 H +HETATM 231 C114 SA D 1 5.929 4.876 1.482 1.00 0.00 C +HETATM 232 H14R SA D 1 5.935 5.320 2.493 1.00 0.00 H +HETATM 233 H14S SA D 1 6.701 5.458 1.051 1.00 0.00 H +HETATM 234 C113 SA D 1 6.417 3.418 1.372 1.00 0.00 C +HETATM 235 H13R SA D 1 6.750 3.213 0.379 1.00 0.00 H +HETATM 236 H13S SA D 1 5.591 2.700 1.538 1.00 0.00 H +HETATM 237 C112 SA D 1 7.608 3.105 2.299 1.00 0.00 C +HETATM 238 H12R SA D 1 8.255 4.030 2.480 1.00 0.00 H +HETATM 239 H12S SA D 1 8.259 2.420 1.854 1.00 0.00 H +HETATM 240 C111 SA D 1 7.294 2.592 3.690 1.00 0.00 C +HETATM 241 H11R SA D 1 8.112 2.620 4.328 1.00 0.00 H +HETATM 242 H11S SA D 1 6.920 1.580 3.673 1.00 0.00 H +HETATM 243 C110 SA D 1 6.287 3.363 4.505 1.00 0.00 C +HETATM 244 H10R SA D 1 5.329 3.422 3.970 1.00 0.00 H +HETATM 245 H10S SA D 1 6.582 4.410 4.564 1.00 0.00 H +HETATM 246 C19 SA D 1 6.028 2.764 5.943 1.00 0.00 C +HETATM 247 H9R SA D 1 6.854 3.077 6.584 1.00 0.00 H +HETATM 248 H9S SA D 1 6.001 1.683 5.843 1.00 0.00 H +HETATM 249 C18 SA D 1 4.768 3.328 6.507 1.00 0.00 C +HETATM 250 H8R SA D 1 4.513 4.293 6.110 1.00 0.00 H +HETATM 251 H8S SA D 1 5.025 3.569 7.548 1.00 0.00 H +HETATM 252 C17 SA D 1 3.499 2.549 6.363 1.00 0.00 C +HETATM 253 H7R SA D 1 2.735 3.098 6.881 1.00 0.00 H +HETATM 254 H7S SA D 1 3.551 1.599 6.917 1.00 0.00 H +HETATM 255 C16 SA D 1 2.892 2.415 4.972 1.00 0.00 C +HETATM 256 H6R SA D 1 2.971 3.403 4.478 1.00 0.00 H +HETATM 257 H6S SA D 1 1.800 2.176 5.114 1.00 0.00 H +HETATM 258 C15 SA D 1 3.558 1.267 4.123 1.00 0.00 C +HETATM 259 H5R SA D 1 4.589 1.428 4.029 1.00 0.00 H +HETATM 260 H5S SA D 1 3.121 1.206 3.121 1.00 0.00 H +HETATM 261 C14 SA D 1 3.280 -0.054 4.825 1.00 0.00 C +HETATM 262 H4R SA D 1 2.245 -0.177 5.081 1.00 0.00 H +HETATM 263 H4S SA D 1 3.740 -0.046 5.739 1.00 0.00 H +HETATM 264 C13 SA D 1 3.904 -1.294 4.141 1.00 0.00 C +HETATM 265 H3R SA D 1 3.386 -2.195 4.376 1.00 0.00 H +HETATM 266 C12 SA D 1 5.001 -1.350 3.310 1.00 0.00 C +HETATM 267 H2R SA D 1 5.571 -0.466 3.110 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 4 -HETATM 1 C116 AR A 1 -5.348 2.377 -2.424 1.00 0.00 C -HETATM 2 H16R AR A 1 -6.196 3.073 -2.371 1.00 0.00 H -HETATM 3 H16S AR A 1 -4.886 2.273 -1.456 1.00 0.00 H -HETATM 4 C115 AR A 1 -5.761 1.048 -3.243 1.00 0.00 C -HETATM 5 H15R AR A 1 -6.287 1.331 -4.143 1.00 0.00 H -HETATM 6 C114 AR A 1 -5.603 -0.216 -2.847 1.00 0.00 C -HETATM 7 H14R AR A 1 -6.076 -1.025 -3.468 1.00 0.00 H -HETATM 8 C113 AR A 1 -4.919 -0.691 -1.605 1.00 0.00 C -HETATM 9 H13R AR A 1 -3.855 -0.266 -1.658 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.808 -1.754 -1.498 1.00 0.00 H -HETATM 11 C112 AR A 1 -5.672 -0.176 -0.382 1.00 0.00 C -HETATM 12 H12R AR A 1 -5.239 0.779 -0.076 1.00 0.00 H -HETATM 13 C111 AR A 1 -6.616 -0.815 0.335 1.00 0.00 C -HETATM 14 H11R AR A 1 -6.997 -0.280 1.277 1.00 0.00 H -HETATM 15 C110 AR A 1 -7.255 -2.111 -0.025 1.00 0.00 C -HETATM 16 H10R AR A 1 -7.366 -2.145 -1.105 1.00 0.00 H -HETATM 17 H10S AR A 1 -8.329 -2.021 0.354 1.00 0.00 H -HETATM 18 C19 AR A 1 -6.599 -3.445 0.280 1.00 0.00 C -HETATM 19 H9R AR A 1 -6.640 -4.121 -0.560 1.00 0.00 H -HETATM 20 C18 AR A 1 -6.197 -3.812 1.470 1.00 0.00 C -HETATM 21 H8R AR A 1 -5.711 -4.775 1.639 1.00 0.00 H -HETATM 22 C17 AR A 1 -6.356 -2.981 2.781 1.00 0.00 C -HETATM 23 H7R AR A 1 -6.529 -3.572 3.632 1.00 0.00 H -HETATM 24 H7S AR A 1 -7.169 -2.272 2.686 1.00 0.00 H -HETATM 25 C16 AR A 1 -5.222 -2.018 3.230 1.00 0.00 C -HETATM 26 H6R AR A 1 -5.469 -1.324 4.085 1.00 0.00 H -HETATM 27 C15 AR A 1 -3.998 -1.926 2.820 1.00 0.00 C -HETATM 28 H5R AR A 1 -3.252 -1.145 3.271 1.00 0.00 H -HETATM 29 C14 AR A 1 -3.361 -2.777 1.774 1.00 0.00 C -HETATM 30 H4R AR A 1 -3.725 -2.548 0.865 1.00 0.00 H -HETATM 31 H4S AR A 1 -3.574 -3.843 1.923 1.00 0.00 H -HETATM 32 C13 AR A 1 -1.909 -2.677 1.789 1.00 0.00 C -HETATM 33 H3R AR A 1 -1.620 -3.449 1.080 1.00 0.00 H -HETATM 34 H3S AR A 1 -1.564 -3.055 2.801 1.00 0.00 H -HETATM 35 C12 AR A 1 -1.202 -1.328 1.533 1.00 0.00 C -HETATM 36 H2R AR A 1 -0.178 -1.479 1.665 1.00 0.00 H -HETATM 37 H2S AR A 1 -1.459 -0.627 2.316 1.00 0.00 H -HETATM 38 C117 AR A 1 -4.274 3.018 -3.365 1.00 0.00 C -HETATM 39 H17R AR A 1 -3.368 2.548 -3.122 1.00 0.00 H -HETATM 40 H17S AR A 1 -4.411 2.785 -4.429 1.00 0.00 H -HETATM 41 C118 AR A 1 -4.182 4.534 -3.119 1.00 0.00 C -HETATM 42 H18R AR A 1 -5.032 5.045 -3.566 1.00 0.00 H -HETATM 43 H18S AR A 1 -4.166 4.728 -1.989 1.00 0.00 H -HETATM 44 C119 AR A 1 -2.835 5.066 -3.678 1.00 0.00 C -HETATM 45 H19R AR A 1 -1.989 4.439 -3.273 1.00 0.00 H -HETATM 46 H19S AR A 1 -2.824 4.865 -4.772 1.00 0.00 H -HETATM 47 C120 AR A 1 -2.491 6.498 -3.150 1.00 0.00 C -HETATM 48 H20R AR A 1 -1.646 6.972 -3.639 1.00 0.00 H -HETATM 49 H20S AR A 1 -2.159 6.394 -2.126 1.00 0.00 H -HETATM 50 H20T AR A 1 -3.351 7.096 -3.156 1.00 0.00 H -HETATM 51 C2 SPM A 2 -0.710 1.252 -1.360 1.00 0.00 C -HETATM 52 HX SPM A 2 -1.659 1.109 -1.904 1.00 0.00 H -HETATM 53 C3 SPM A 2 0.442 0.568 -2.073 1.00 0.00 C -HETATM 54 HA SPM A 2 0.600 -0.443 -1.637 1.00 0.00 H -HETATM 55 HB SPM A 2 1.421 0.907 -1.867 1.00 0.00 H -HETATM 56 O31 SPM A 2 0.176 0.385 -3.479 1.00 0.00 O -HETATM 57 P31 SPM A 2 0.262 1.539 -4.527 1.00 0.00 P -HETATM 58 O32 SPM A 2 -1.356 1.883 -4.698 1.00 0.00 O -HETATM 59 C31 SPM A 2 -2.192 1.172 -5.624 1.00 0.00 C -HETATM 60 H1A SPM A 2 -1.515 0.819 -6.425 1.00 0.00 H -HETATM 61 H1B SPM A 2 -2.954 1.921 -5.991 1.00 0.00 H -HETATM 62 C32 SPM A 2 -2.747 -0.015 -4.871 1.00 0.00 C -HETATM 63 H2A SPM A 2 -3.767 0.033 -4.487 1.00 0.00 H -HETATM 64 H2B SPM A 2 -2.083 -0.026 -3.982 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.404 -1.322 -5.317 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.797 -1.642 -6.669 1.00 0.00 C -HETATM 67 H3A SPM A 2 -3.793 -1.197 -6.810 1.00 0.00 H -HETATM 68 H3B SPM A 2 -2.146 -1.237 -7.454 1.00 0.00 H -HETATM 69 H3C SPM A 2 -2.809 -2.698 -6.763 1.00 0.00 H -HETATM 70 C34 SPM A 2 -0.981 -1.562 -5.235 1.00 0.00 C -HETATM 71 H4A SPM A 2 -0.898 -2.586 -5.532 1.00 0.00 H -HETATM 72 H4B SPM A 2 -0.462 -0.918 -5.883 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.599 -1.419 -4.225 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.943 -2.151 -4.215 1.00 0.00 C -HETATM 75 H5A SPM A 2 -2.476 -1.676 -3.279 1.00 0.00 H -HETATM 76 H5B SPM A 2 -4.082 -2.207 -4.060 1.00 0.00 H -HETATM 77 H5C SPM A 2 -2.503 -3.147 -4.212 1.00 0.00 H -HETATM 78 O33 SPM A 2 0.715 0.839 -5.758 1.00 0.00 O -HETATM 79 O34 SPM A 2 0.943 2.670 -3.955 1.00 0.00 O -HETATM 80 N11 SPM A 2 -1.000 0.518 -0.027 1.00 0.00 N -HETATM 81 H11 SPM A 2 -0.607 1.027 0.765 1.00 0.00 H -HETATM 82 C11 SPM A 2 -1.438 -0.714 0.172 1.00 0.00 C -HETATM 83 O12 SPM A 2 -1.665 -1.362 -0.781 1.00 0.00 O -HETATM 84 C1 SPM A 2 -0.646 2.837 -1.168 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.532 3.356 -2.086 1.00 0.00 H -HETATM 86 O22 SPM A 2 0.478 3.136 -0.349 1.00 0.00 O -HETATM 87 H22 SPM A 2 0.953 3.922 -0.701 1.00 0.00 H +HETATM 1 C116 AR A 1 -8.428 -1.077 -1.208 1.00 0.00 C +HETATM 2 H16R AR A 1 -9.131 -1.038 -2.043 1.00 0.00 H +HETATM 3 H16S AR A 1 -8.996 -0.808 -0.283 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.752 -2.467 -1.053 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.927 -3.147 -1.906 1.00 0.00 H +HETATM 6 C114 AR A 1 -6.808 -2.756 -0.162 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.257 -3.690 -0.166 1.00 0.00 H +HETATM 8 C113 AR A 1 -6.359 -1.934 1.120 1.00 0.00 C +HETATM 9 H13R AR A 1 -7.218 -1.285 1.346 1.00 0.00 H +HETATM 10 H13S AR A 1 -5.528 -1.274 0.965 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.068 -2.820 2.343 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.819 -3.579 2.547 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.072 -2.594 3.225 1.00 0.00 C +HETATM 14 H11R AR A 1 -5.064 -3.256 4.121 1.00 0.00 H +HETATM 15 C110 AR A 1 -4.201 -1.344 3.276 1.00 0.00 C +HETATM 16 H10R AR A 1 -4.693 -0.441 2.951 1.00 0.00 H +HETATM 17 H10S AR A 1 -3.268 -1.440 2.643 1.00 0.00 H +HETATM 18 C19 AR A 1 -3.698 -1.118 4.676 1.00 0.00 C +HETATM 19 H9R AR A 1 -4.003 -1.917 5.316 1.00 0.00 H +HETATM 20 C18 AR A 1 -3.025 -0.067 5.070 1.00 0.00 C +HETATM 21 H8R AR A 1 -2.727 -0.047 6.141 1.00 0.00 H +HETATM 22 C17 AR A 1 -2.671 1.174 4.334 1.00 0.00 C +HETATM 23 H7R AR A 1 -2.705 1.136 3.233 1.00 0.00 H +HETATM 24 H7S AR A 1 -1.694 1.513 4.663 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.655 2.217 4.806 1.00 0.00 C +HETATM 26 H6R AR A 1 -3.569 2.461 5.838 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.571 2.929 4.076 1.00 0.00 C +HETATM 28 H5R AR A 1 -5.123 3.718 4.577 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.948 2.665 2.651 1.00 0.00 C +HETATM 30 H4R AR A 1 -6.037 2.749 2.427 1.00 0.00 H +HETATM 31 H4S AR A 1 -4.633 1.603 2.288 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.213 3.725 1.757 1.00 0.00 C +HETATM 33 H3R AR A 1 -3.077 3.680 1.949 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.555 4.746 2.046 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.434 3.755 0.244 1.00 0.00 C +HETATM 36 H2R AR A 1 -3.936 4.628 -0.137 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.461 4.012 0.100 1.00 0.00 H +HETATM 38 C117 AR A 1 -7.403 0.069 -1.543 1.00 0.00 C +HETATM 39 H17R AR A 1 -6.700 0.181 -0.754 1.00 0.00 H +HETATM 40 H17S AR A 1 -6.919 -0.363 -2.443 1.00 0.00 H +HETATM 41 C118 AR A 1 -8.092 1.435 -1.882 1.00 0.00 C +HETATM 42 H18R AR A 1 -8.870 1.352 -2.582 1.00 0.00 H +HETATM 43 H18S AR A 1 -8.525 1.842 -0.916 1.00 0.00 H +HETATM 44 C119 AR A 1 -7.077 2.477 -2.375 1.00 0.00 C +HETATM 45 H19R AR A 1 -6.314 2.674 -1.648 1.00 0.00 H +HETATM 46 H19S AR A 1 -6.541 1.930 -3.146 1.00 0.00 H +HETATM 47 C120 AR A 1 -7.593 3.783 -3.175 1.00 0.00 C +HETATM 48 H20R AR A 1 -6.809 4.331 -3.707 1.00 0.00 H +HETATM 49 H20S AR A 1 -8.147 4.468 -2.479 1.00 0.00 H +HETATM 50 H20T AR A 1 -8.368 3.501 -3.911 1.00 0.00 H +HETATM 51 C2 SPM A 2 -2.832 1.403 -2.265 1.00 0.00 C +HETATM 52 HX SPM A 2 -2.465 1.884 -3.153 1.00 0.00 H +HETATM 53 C3 SPM A 2 -3.887 0.358 -2.692 1.00 0.00 C +HETATM 54 HA SPM A 2 -4.808 0.467 -2.058 1.00 0.00 H +HETATM 55 HB SPM A 2 -3.615 -0.629 -2.638 1.00 0.00 H +HETATM 56 O31 SPM A 2 -4.337 0.681 -4.029 1.00 0.00 O +HETATM 57 P31 SPM A 2 -3.783 -0.102 -5.284 1.00 0.00 P +HETATM 58 O32 SPM A 2 -4.645 -1.495 -5.317 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.490 -2.583 -4.375 1.00 0.00 C +HETATM 60 H1A SPM A 2 -5.463 -2.702 -3.897 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.773 -2.329 -3.622 1.00 0.00 H +HETATM 62 C32 SPM A 2 -4.098 -3.901 -5.144 1.00 0.00 C +HETATM 63 H2A SPM A 2 -4.809 -3.818 -5.956 1.00 0.00 H +HETATM 64 H2B SPM A 2 -4.397 -4.653 -4.491 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.640 -4.094 -5.653 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.454 -3.111 -6.784 1.00 0.00 C +HETATM 67 H3A SPM A 2 -2.089 -2.195 -6.344 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.777 -3.442 -7.594 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.445 -2.906 -7.249 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.621 -3.781 -4.627 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.606 -2.729 -4.236 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.861 -4.434 -3.773 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.698 -4.089 -5.050 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.578 -5.470 -6.202 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.497 -5.665 -6.368 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.014 -6.147 -5.495 1.00 0.00 H +HETATM 77 H5C SPM A 2 -3.214 -5.427 -7.043 1.00 0.00 H +HETATM 78 O33 SPM A 2 -2.434 -0.620 -5.012 1.00 0.00 O +HETATM 79 O34 SPM A 2 -4.157 0.675 -6.507 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.368 2.515 -1.471 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.060 3.428 -1.732 1.00 0.00 H +HETATM 82 C11 SPM A 2 -4.163 2.410 -0.405 1.00 0.00 C +HETATM 83 O12 SPM A 2 -4.678 1.371 -0.001 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.559 0.783 -1.750 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.892 1.594 -1.670 1.00 0.00 H +HETATM 86 O22 SPM A 2 -0.875 -0.145 -2.546 1.00 0.00 O +HETATM 87 H22 SPM A 2 -1.291 -0.193 -3.411 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 0.653 6.919 1.203 1.00 0.00 C -HETATM 90 H16R SA B 1 0.541 7.658 1.960 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.255 6.566 0.807 1.00 0.00 H -HETATM 92 H16T SA B 1 1.163 7.417 0.384 1.00 0.00 H -HETATM 93 C115 SA B 1 1.559 5.807 1.720 1.00 0.00 C -HETATM 94 H15R SA B 1 2.412 6.249 2.188 1.00 0.00 H -HETATM 95 H15S SA B 1 1.805 5.114 0.910 1.00 0.00 H -HETATM 96 C114 SA B 1 0.702 5.075 2.776 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.242 4.723 2.239 1.00 0.00 H -HETATM 98 H14S SA B 1 0.356 5.891 3.493 1.00 0.00 H -HETATM 99 C113 SA B 1 1.398 3.938 3.418 1.00 0.00 C -HETATM 100 H13R SA B 1 2.322 4.360 3.827 1.00 0.00 H -HETATM 101 H13S SA B 1 1.671 3.303 2.601 1.00 0.00 H -HETATM 102 C112 SA B 1 0.779 3.252 4.623 1.00 0.00 C -HETATM 103 H12R SA B 1 0.618 3.900 5.444 1.00 0.00 H -HETATM 104 H12S SA B 1 1.437 2.491 4.823 1.00 0.00 H -HETATM 105 C111 SA B 1 -0.531 2.552 4.274 1.00 0.00 C -HETATM 106 H11R SA B 1 -0.324 1.910 3.425 1.00 0.00 H -HETATM 107 H11S SA B 1 -1.214 3.258 4.017 1.00 0.00 H -HETATM 108 C110 SA B 1 -1.035 1.709 5.478 1.00 0.00 C -HETATM 109 H10R SA B 1 -1.522 2.392 6.254 1.00 0.00 H -HETATM 110 H10S SA B 1 -0.088 1.444 5.999 1.00 0.00 H -HETATM 111 C19 SA B 1 -1.902 0.441 5.154 1.00 0.00 C -HETATM 112 H9R SA B 1 -1.752 -0.192 6.024 1.00 0.00 H -HETATM 113 H9S SA B 1 -1.453 -0.078 4.280 1.00 0.00 H -HETATM 114 C18 SA B 1 -3.429 0.713 5.092 1.00 0.00 C -HETATM 115 H8R SA B 1 -3.712 0.870 6.159 1.00 0.00 H -HETATM 116 H8S SA B 1 -3.898 -0.237 4.771 1.00 0.00 H -HETATM 117 C17 SA B 1 -3.920 1.857 4.278 1.00 0.00 C -HETATM 118 H7R SA B 1 -3.312 2.798 4.458 1.00 0.00 H -HETATM 119 H7S SA B 1 -4.991 2.144 4.498 1.00 0.00 H -HETATM 120 C16 SA B 1 -3.820 1.588 2.726 1.00 0.00 C -HETATM 121 H6R SA B 1 -4.482 0.712 2.550 1.00 0.00 H -HETATM 122 H6S SA B 1 -2.769 1.271 2.466 1.00 0.00 H -HETATM 123 C15 SA B 1 -4.277 2.723 1.779 1.00 0.00 C -HETATM 124 H5R SA B 1 -5.247 3.104 2.074 1.00 0.00 H -HETATM 125 H5S SA B 1 -4.483 2.246 0.818 1.00 0.00 H -HETATM 126 C14 SA B 1 -3.271 3.819 1.419 1.00 0.00 C -HETATM 127 H4R SA B 1 -2.963 4.261 2.385 1.00 0.00 H -HETATM 128 H4S SA B 1 -3.828 4.563 0.875 1.00 0.00 H -HETATM 129 C13 SA B 1 -2.036 3.361 0.744 1.00 0.00 C -HETATM 130 H3R SA B 1 -1.361 2.827 1.336 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.792 3.584 -0.558 1.00 0.00 C -HETATM 132 H2R SA B 1 -2.433 4.182 -1.165 1.00 0.00 H +HETATM 89 C116 SA B 1 -0.906 5.678 -1.782 1.00 0.00 C +HETATM 90 H16R SA B 1 -2.013 5.744 -2.051 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.483 4.831 -2.316 1.00 0.00 H +HETATM 92 H16T SA B 1 -0.385 6.586 -2.130 1.00 0.00 H +HETATM 93 C115 SA B 1 -0.588 5.598 -0.258 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.351 6.237 0.124 1.00 0.00 H +HETATM 95 H15S SA B 1 0.393 6.058 -0.024 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.706 4.202 0.274 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.113 3.533 -0.249 1.00 0.00 H +HETATM 98 H14S SA B 1 -1.712 3.853 0.235 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.435 4.175 1.790 1.00 0.00 C +HETATM 100 H13R SA B 1 -1.176 4.688 2.380 1.00 0.00 H +HETATM 101 H13S SA B 1 0.626 4.566 1.843 1.00 0.00 H +HETATM 102 C112 SA B 1 -0.451 2.783 2.381 1.00 0.00 C +HETATM 103 H12R SA B 1 -1.432 2.401 2.204 1.00 0.00 H +HETATM 104 H12S SA B 1 -0.287 2.847 3.435 1.00 0.00 H +HETATM 105 C111 SA B 1 0.632 1.823 1.815 1.00 0.00 C +HETATM 106 H11R SA B 1 1.605 2.350 1.999 1.00 0.00 H +HETATM 107 H11S SA B 1 0.470 1.823 0.759 1.00 0.00 H +HETATM 108 C110 SA B 1 0.563 0.373 2.335 1.00 0.00 C +HETATM 109 H10R SA B 1 -0.395 0.066 2.031 1.00 0.00 H +HETATM 110 H10S SA B 1 0.690 0.328 3.413 1.00 0.00 H +HETATM 111 C19 SA B 1 1.596 -0.629 1.603 1.00 0.00 C +HETATM 112 H9R SA B 1 2.456 -0.765 2.208 1.00 0.00 H +HETATM 113 H9S SA B 1 1.979 -0.180 0.718 1.00 0.00 H +HETATM 114 C18 SA B 1 0.914 -1.948 1.325 1.00 0.00 C +HETATM 115 H8R SA B 1 -0.098 -1.972 1.859 1.00 0.00 H +HETATM 116 H8S SA B 1 1.496 -2.803 1.761 1.00 0.00 H +HETATM 117 C17 SA B 1 0.679 -2.250 -0.188 1.00 0.00 C +HETATM 118 H7R SA B 1 1.667 -2.472 -0.710 1.00 0.00 H +HETATM 119 H7S SA B 1 0.478 -1.324 -0.783 1.00 0.00 H +HETATM 120 C16 SA B 1 -0.217 -3.480 -0.560 1.00 0.00 C +HETATM 121 H6R SA B 1 0.147 -4.369 -0.092 1.00 0.00 H +HETATM 122 H6S SA B 1 -0.014 -3.625 -1.607 1.00 0.00 H +HETATM 123 C15 SA B 1 -1.748 -3.369 -0.211 1.00 0.00 C +HETATM 124 H5R SA B 1 -1.825 -3.242 0.832 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.261 -4.301 -0.437 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.438 -2.126 -0.858 1.00 0.00 C +HETATM 127 H4R SA B 1 -3.465 -2.411 -1.054 1.00 0.00 H +HETATM 128 H4S SA B 1 -1.946 -2.047 -1.803 1.00 0.00 H +HETATM 129 C13 SA B 1 -2.234 -0.975 0.036 1.00 0.00 C +HETATM 130 H3R SA B 1 -2.396 -1.342 1.054 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.744 0.192 -0.340 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.634 0.967 0.448 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 -1.067 -3.871 -2.372 1.00 0.00 C -HETATM 135 H16R DHA C 1 -0.489 -2.960 -2.152 1.00 0.00 H -HETATM 136 C115 DHA C 1 -0.431 -4.620 -3.564 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.126 -3.818 -4.085 1.00 0.00 H -HETATM 138 H15S DHA C 1 -1.057 -4.995 -4.307 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.523 -5.746 -3.139 1.00 0.00 C -HETATM 140 H14R DHA C 1 0.014 -6.611 -2.744 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.877 -5.680 -3.173 1.00 0.00 C -HETATM 142 H13R DHA C 1 2.382 -6.576 -2.794 1.00 0.00 H -HETATM 143 C112 DHA C 1 2.821 -4.608 -3.734 1.00 0.00 C -HETATM 144 H12R DHA C 1 3.728 -5.033 -4.133 1.00 0.00 H -HETATM 145 H12S DHA C 1 3.206 -3.998 -2.889 1.00 0.00 H -HETATM 146 C111 DHA C 1 2.303 -3.663 -4.841 1.00 0.00 C -HETATM 147 H11R DHA C 1 1.927 -4.193 -5.633 1.00 0.00 H -HETATM 148 C110 DHA C 1 2.203 -2.353 -4.792 1.00 0.00 C -HETATM 149 H10R DHA C 1 1.674 -1.810 -5.538 1.00 0.00 H -HETATM 150 C19 DHA C 1 2.737 -1.518 -3.562 1.00 0.00 C -HETATM 151 H9R DHA C 1 2.118 -1.791 -2.761 1.00 0.00 H -HETATM 152 H9S DHA C 1 2.512 -0.448 -3.649 1.00 0.00 H -HETATM 153 C18 DHA C 1 4.136 -1.791 -3.147 1.00 0.00 C -HETATM 154 H8R DHA C 1 4.227 -2.627 -2.418 1.00 0.00 H -HETATM 155 C17 DHA C 1 5.161 -1.067 -3.498 1.00 0.00 C -HETATM 156 H7R DHA C 1 6.104 -1.218 -2.967 1.00 0.00 H -HETATM 157 C16 DHA C 1 5.181 0.197 -4.347 1.00 0.00 C -HETATM 158 H6R DHA C 1 4.389 0.067 -4.999 1.00 0.00 H -HETATM 159 H6S DHA C 1 6.085 0.379 -4.999 1.00 0.00 H -HETATM 160 C15 DHA C 1 4.902 1.362 -3.427 1.00 0.00 C -HETATM 161 H5R DHA C 1 5.711 1.671 -2.754 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.791 2.065 -3.530 1.00 0.00 C -HETATM 163 H4R DHA C 1 3.078 1.700 -4.321 1.00 0.00 H -HETATM 164 C13 DHA C 1 3.500 3.324 -2.679 1.00 0.00 C -HETATM 165 H3R DHA C 1 2.470 3.396 -2.372 1.00 0.00 H -HETATM 166 H3S DHA C 1 3.630 4.212 -3.334 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.449 3.499 -1.470 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.440 4.573 -1.287 1.00 0.00 H -HETATM 169 H2S DHA C 1 5.524 3.273 -1.677 1.00 0.00 H -HETATM 170 C117 DHA C 1 -2.016 -4.330 -1.572 1.00 0.00 C -HETATM 171 H17R DHA C 1 -2.339 -3.687 -0.805 1.00 0.00 H -HETATM 172 C118 DHA C 1 -2.975 -5.440 -1.910 1.00 0.00 C -HETATM 173 H18R DHA C 1 -2.426 -6.277 -2.423 1.00 0.00 H -HETATM 174 H18S DHA C 1 -3.436 -5.841 -1.047 1.00 0.00 H -HETATM 175 C119 DHA C 1 -4.060 -4.890 -2.796 1.00 0.00 C -HETATM 176 H19R DHA C 1 -4.774 -4.305 -2.226 1.00 0.00 H -HETATM 177 C120 DHA C 1 -4.372 -5.221 -4.048 1.00 0.00 C -HETATM 178 H20R DHA C 1 -5.409 -4.926 -4.340 1.00 0.00 H -HETATM 179 C121 DHA C 1 -3.614 -6.114 -4.988 1.00 0.00 C -HETATM 180 H21R DHA C 1 -3.434 -5.460 -5.901 1.00 0.00 H -HETATM 181 H21S DHA C 1 -2.699 -6.452 -4.588 1.00 0.00 H -HETATM 182 C122 DHA C 1 -4.349 -7.238 -5.490 1.00 0.00 C -HETATM 183 H22R DHA C 1 -4.456 -7.996 -4.713 1.00 0.00 H -HETATM 184 H22S DHA C 1 -3.861 -7.850 -6.287 1.00 0.00 H -HETATM 185 H22T DHA C 1 -5.432 -7.002 -5.721 1.00 0.00 H -HETATM 186 C2 SPM C 2 3.690 0.276 0.528 1.00 0.00 C -HETATM 187 HX SPM C 2 3.047 -0.371 -0.037 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.832 -0.681 1.031 1.00 0.00 C -HETATM 189 HA SPM C 2 5.795 -0.144 1.087 1.00 0.00 H -HETATM 190 HB SPM C 2 4.698 -1.139 2.057 1.00 0.00 H -HETATM 191 O31 SPM C 2 5.039 -1.746 0.039 1.00 0.00 O -HETATM 192 P31 SPM C 2 4.261 -3.148 0.238 1.00 0.00 P -HETATM 193 O32 SPM C 2 2.844 -2.913 -0.486 1.00 0.00 O -HETATM 194 C31 SPM C 2 1.596 -2.999 0.102 1.00 0.00 C -HETATM 195 H1A SPM C 2 1.008 -2.225 -0.407 1.00 0.00 H -HETATM 196 H1B SPM C 2 1.625 -2.647 1.146 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.944 -4.313 -0.061 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.130 -4.546 -1.145 1.00 0.00 H -HETATM 199 H2B SPM C 2 -0.085 -4.217 0.181 1.00 0.00 H -HETATM 200 N31 SPM C 2 1.377 -5.524 0.706 1.00 0.00 N -HETATM 201 C33 SPM C 2 2.646 -5.988 0.182 1.00 0.00 C -HETATM 202 H3A SPM C 2 2.806 -5.512 -0.796 1.00 0.00 H -HETATM 203 H3B SPM C 2 3.351 -5.695 0.898 1.00 0.00 H -HETATM 204 H3C SPM C 2 2.614 -7.072 0.125 1.00 0.00 H -HETATM 205 C34 SPM C 2 1.445 -5.227 2.165 1.00 0.00 C -HETATM 206 H4A SPM C 2 1.714 -6.143 2.670 1.00 0.00 H -HETATM 207 H4B SPM C 2 2.178 -4.460 2.358 1.00 0.00 H -HETATM 208 H4C SPM C 2 0.475 -4.936 2.493 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.422 -6.569 0.424 1.00 0.00 C -HETATM 210 H5A SPM C 2 0.649 -7.509 0.969 1.00 0.00 H -HETATM 211 H5B SPM C 2 -0.512 -6.189 0.787 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.277 -6.791 -0.656 1.00 0.00 H -HETATM 213 O33 SPM C 2 3.937 -3.442 1.669 1.00 0.00 O -HETATM 214 O34 SPM C 2 4.845 -4.197 -0.596 1.00 0.00 O -HETATM 215 N11 SPM C 2 4.131 1.282 -0.419 1.00 0.00 N -HETATM 216 H11 SPM C 2 4.406 0.949 -1.290 1.00 0.00 H -HETATM 217 C11 SPM C 2 3.943 2.605 -0.311 1.00 0.00 C -HETATM 218 O12 SPM C 2 3.561 3.075 0.722 1.00 0.00 O -HETATM 219 C1 SPM C 2 2.713 0.665 1.705 1.00 0.00 C -HETATM 220 HR SPM C 2 3.091 1.425 2.295 1.00 0.00 H -HETATM 221 O22 SPM C 2 1.497 1.086 1.249 1.00 0.00 O -HETATM 222 H22 SPM C 2 1.780 1.896 0.710 1.00 0.00 H +HETATM 134 C116 DHA C 1 0.920 -2.637 -6.515 1.00 0.00 C +HETATM 135 H16R DHA C 1 0.539 -3.108 -7.453 1.00 0.00 H +HETATM 136 C115 DHA C 1 0.448 -1.203 -6.380 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.073 -1.046 -5.351 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.403 -1.131 -7.005 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.532 -0.252 -6.683 1.00 0.00 C +HETATM 140 H14R DHA C 1 2.516 -0.647 -6.659 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.378 1.048 -6.688 1.00 0.00 C +HETATM 142 H13R DHA C 1 2.278 1.612 -6.749 1.00 0.00 H +HETATM 143 C112 DHA C 1 0.090 1.755 -6.395 1.00 0.00 C +HETATM 144 H12R DHA C 1 -0.764 1.098 -6.647 1.00 0.00 H +HETATM 145 H12S DHA C 1 0.170 2.655 -7.030 1.00 0.00 H +HETATM 146 C111 DHA C 1 -0.055 2.164 -4.922 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.847 1.654 -4.364 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.694 2.943 -4.162 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.413 2.888 -3.126 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.748 3.975 -4.608 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.973 4.785 -3.893 1.00 0.00 H +HETATM 152 H9S DHA C 1 1.354 4.467 -5.482 1.00 0.00 H +HETATM 153 C18 DHA C 1 3.057 3.344 -4.929 1.00 0.00 C +HETATM 154 H8R DHA C 1 3.221 2.883 -5.902 1.00 0.00 H +HETATM 155 C17 DHA C 1 4.004 3.228 -4.022 1.00 0.00 C +HETATM 156 H7R DHA C 1 4.973 2.779 -4.348 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.870 3.567 -2.564 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.793 4.599 -2.358 1.00 0.00 H +HETATM 159 H6S DHA C 1 4.890 3.314 -2.193 1.00 0.00 H +HETATM 160 C15 DHA C 1 2.776 2.776 -1.855 1.00 0.00 C +HETATM 161 H5R DHA C 1 1.777 3.151 -1.907 1.00 0.00 H +HETATM 162 C14 DHA C 1 3.063 1.604 -1.304 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.295 0.933 -0.922 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.508 0.993 -1.162 1.00 0.00 C +HETATM 165 H3R DHA C 1 5.194 1.645 -0.683 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.815 0.839 -2.155 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.505 -0.273 -0.295 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.275 0.021 0.763 1.00 0.00 H +HETATM 169 H2S DHA C 1 3.729 -0.980 -0.710 1.00 0.00 H +HETATM 170 C117 DHA C 1 1.658 -3.368 -5.632 1.00 0.00 C +HETATM 171 H17R DHA C 1 1.927 -4.387 -5.897 1.00 0.00 H +HETATM 172 C118 DHA C 1 2.235 -2.960 -4.265 1.00 0.00 C +HETATM 173 H18R DHA C 1 1.695 -3.492 -3.444 1.00 0.00 H +HETATM 174 H18S DHA C 1 3.269 -3.187 -4.055 1.00 0.00 H +HETATM 175 C119 DHA C 1 2.208 -1.466 -3.957 1.00 0.00 C +HETATM 176 H19R DHA C 1 1.227 -1.046 -3.591 1.00 0.00 H +HETATM 177 C120 DHA C 1 3.289 -0.728 -4.044 1.00 0.00 C +HETATM 178 H20R DHA C 1 3.199 0.361 -3.870 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.586 -1.047 -4.724 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.298 -1.493 -3.975 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.240 -1.819 -5.491 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.166 0.172 -5.443 1.00 0.00 C +HETATM 183 H22R DHA C 1 5.943 -0.116 -6.125 1.00 0.00 H +HETATM 184 H22S DHA C 1 5.677 0.851 -4.745 1.00 0.00 H +HETATM 185 H22T DHA C 1 4.369 0.772 -5.941 1.00 0.00 H +HETATM 186 C2 SPM C 2 5.032 -2.849 1.296 1.00 0.00 C +HETATM 187 HX SPM C 2 4.043 -2.288 1.259 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.715 -4.311 0.757 1.00 0.00 C +HETATM 189 HA SPM C 2 5.462 -5.080 1.031 1.00 0.00 H +HETATM 190 HB SPM C 2 4.842 -4.324 -0.368 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.345 -4.605 1.002 1.00 0.00 O +HETATM 192 P31 SPM C 2 2.758 -5.446 2.189 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.213 -5.243 2.055 1.00 0.00 O +HETATM 194 C31 SPM C 2 0.293 -6.178 2.568 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.699 -7.250 2.444 1.00 0.00 H +HETATM 196 H1B SPM C 2 -0.625 -6.053 1.914 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.114 -5.807 4.053 1.00 0.00 C +HETATM 198 H2A SPM C 2 1.149 -5.970 4.429 1.00 0.00 H +HETATM 199 H2B SPM C 2 -0.577 -6.465 4.498 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.437 -4.412 4.411 1.00 0.00 N +HETATM 201 C33 SPM C 2 -1.408 -3.951 3.490 1.00 0.00 C +HETATM 202 H3A SPM C 2 -0.891 -3.793 2.537 1.00 0.00 H +HETATM 203 H3B SPM C 2 -2.268 -4.608 3.511 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.772 -2.940 3.808 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.047 -4.564 5.779 1.00 0.00 C +HETATM 206 H4A SPM C 2 -1.376 -3.575 6.115 1.00 0.00 H +HETATM 207 H4B SPM C 2 -1.830 -5.235 5.888 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.193 -4.861 6.391 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.543 -3.402 4.489 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.382 -3.838 5.144 1.00 0.00 H +HETATM 211 H5B SPM C 2 1.024 -3.270 3.520 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.111 -2.457 4.919 1.00 0.00 H +HETATM 213 O33 SPM C 2 3.142 -4.969 3.566 1.00 0.00 O +HETATM 214 O34 SPM C 2 3.007 -6.855 1.929 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.940 -2.164 0.361 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.941 -2.444 0.423 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.835 -1.018 -0.345 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.749 -0.478 -0.876 1.00 0.00 O +HETATM 219 C1 SPM C 2 5.515 -2.774 2.796 1.00 0.00 C +HETATM 220 HR SPM C 2 5.311 -3.705 3.334 1.00 0.00 H +HETATM 221 O22 SPM C 2 6.881 -2.706 2.917 1.00 0.00 O +HETATM 222 H22 SPM C 2 7.166 -3.033 3.778 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 6.843 6.430 0.958 1.00 0.00 C -HETATM 225 H16R SA D 1 7.420 7.108 1.597 1.00 0.00 H -HETATM 226 H16S SA D 1 5.841 6.742 1.122 1.00 0.00 H -HETATM 227 H16T SA D 1 7.048 6.725 -0.028 1.00 0.00 H -HETATM 228 C115 SA D 1 7.081 4.954 1.195 1.00 0.00 C -HETATM 229 H15R SA D 1 8.183 4.732 1.163 1.00 0.00 H -HETATM 230 H15S SA D 1 6.593 4.368 0.482 1.00 0.00 H -HETATM 231 C114 SA D 1 6.480 4.557 2.528 1.00 0.00 C -HETATM 232 H14R SA D 1 5.455 4.831 2.483 1.00 0.00 H -HETATM 233 H14S SA D 1 6.854 5.020 3.443 1.00 0.00 H -HETATM 234 C113 SA D 1 6.545 3.025 2.706 1.00 0.00 C -HETATM 235 H13R SA D 1 7.565 2.698 2.768 1.00 0.00 H -HETATM 236 H13S SA D 1 6.184 2.450 1.853 1.00 0.00 H -HETATM 237 C112 SA D 1 5.763 2.634 4.014 1.00 0.00 C -HETATM 238 H12R SA D 1 4.808 3.232 4.011 1.00 0.00 H -HETATM 239 H12S SA D 1 6.290 2.948 4.969 1.00 0.00 H -HETATM 240 C111 SA D 1 5.305 1.166 4.118 1.00 0.00 C -HETATM 241 H11R SA D 1 4.953 0.808 3.167 1.00 0.00 H -HETATM 242 H11S SA D 1 4.474 1.120 4.871 1.00 0.00 H -HETATM 243 C110 SA D 1 6.323 0.199 4.790 1.00 0.00 C -HETATM 244 H10R SA D 1 6.393 0.471 5.826 1.00 0.00 H -HETATM 245 H10S SA D 1 7.330 0.321 4.346 1.00 0.00 H -HETATM 246 C19 SA D 1 6.121 -1.371 4.634 1.00 0.00 C -HETATM 247 H9R SA D 1 6.781 -1.883 5.331 1.00 0.00 H -HETATM 248 H9S SA D 1 6.406 -1.707 3.655 1.00 0.00 H -HETATM 249 C18 SA D 1 4.681 -1.928 4.833 1.00 0.00 C -HETATM 250 H8R SA D 1 4.727 -2.967 5.064 1.00 0.00 H -HETATM 251 H8S SA D 1 4.239 -1.830 3.858 1.00 0.00 H -HETATM 252 C17 SA D 1 3.871 -1.440 5.978 1.00 0.00 C -HETATM 253 H7R SA D 1 3.505 -0.447 5.771 1.00 0.00 H -HETATM 254 H7S SA D 1 4.503 -1.355 6.853 1.00 0.00 H -HETATM 255 C16 SA D 1 2.618 -2.302 6.389 1.00 0.00 C -HETATM 256 H6R SA D 1 2.591 -2.360 7.522 1.00 0.00 H -HETATM 257 H6S SA D 1 2.683 -3.357 6.104 1.00 0.00 H -HETATM 258 C15 SA D 1 1.279 -1.728 5.863 1.00 0.00 C -HETATM 259 H5R SA D 1 0.410 -2.274 6.305 1.00 0.00 H -HETATM 260 H5S SA D 1 1.117 -0.794 6.328 1.00 0.00 H -HETATM 261 C14 SA D 1 1.119 -1.652 4.301 1.00 0.00 C -HETATM 262 H4R SA D 1 1.685 -2.483 3.799 1.00 0.00 H -HETATM 263 H4S SA D 1 0.028 -1.799 4.056 1.00 0.00 H -HETATM 264 C13 SA D 1 1.544 -0.392 3.644 1.00 0.00 C -HETATM 265 H3R SA D 1 1.216 0.596 4.010 1.00 0.00 H -HETATM 266 C12 SA D 1 2.388 -0.490 2.620 1.00 0.00 C -HETATM 267 H2R SA D 1 2.673 -1.489 2.295 1.00 0.00 H +HETATM 224 C116 SA D 1 3.330 4.213 0.960 1.00 0.00 C +HETATM 225 H16R SA D 1 2.658 4.384 0.144 1.00 0.00 H +HETATM 226 H16S SA D 1 3.029 4.501 1.938 1.00 0.00 H +HETATM 227 H16T SA D 1 3.567 3.129 1.020 1.00 0.00 H +HETATM 228 C115 SA D 1 4.547 5.099 0.539 1.00 0.00 C +HETATM 229 H15R SA D 1 4.332 6.111 0.595 1.00 0.00 H +HETATM 230 H15S SA D 1 4.860 4.891 -0.402 1.00 0.00 H +HETATM 231 C114 SA D 1 5.659 4.742 1.545 1.00 0.00 C +HETATM 232 H14R SA D 1 5.311 4.912 2.558 1.00 0.00 H +HETATM 233 H14S SA D 1 6.421 5.443 1.286 1.00 0.00 H +HETATM 234 C113 SA D 1 6.237 3.320 1.408 1.00 0.00 C +HETATM 235 H13R SA D 1 6.781 3.301 0.464 1.00 0.00 H +HETATM 236 H13S SA D 1 5.502 2.551 1.393 1.00 0.00 H +HETATM 237 C112 SA D 1 7.453 3.093 2.418 1.00 0.00 C +HETATM 238 H12R SA D 1 8.183 3.960 2.532 1.00 0.00 H +HETATM 239 H12S SA D 1 7.989 2.270 2.010 1.00 0.00 H +HETATM 240 C111 SA D 1 7.069 2.664 3.883 1.00 0.00 C +HETATM 241 H11R SA D 1 8.044 2.583 4.416 1.00 0.00 H +HETATM 242 H11S SA D 1 6.656 1.596 3.919 1.00 0.00 H +HETATM 243 C110 SA D 1 6.021 3.538 4.468 1.00 0.00 C +HETATM 244 H10R SA D 1 5.065 3.389 3.910 1.00 0.00 H +HETATM 245 H10S SA D 1 6.304 4.603 4.445 1.00 0.00 H +HETATM 246 C19 SA D 1 5.738 3.261 5.933 1.00 0.00 C +HETATM 247 H9R SA D 1 6.495 3.722 6.630 1.00 0.00 H +HETATM 248 H9S SA D 1 5.827 2.156 6.167 1.00 0.00 H +HETATM 249 C18 SA D 1 4.308 3.720 6.369 1.00 0.00 C +HETATM 250 H8R SA D 1 4.145 4.658 5.813 1.00 0.00 H +HETATM 251 H8S SA D 1 4.377 3.904 7.488 1.00 0.00 H +HETATM 252 C17 SA D 1 3.198 2.693 6.109 1.00 0.00 C +HETATM 253 H7R SA D 1 2.282 3.120 6.491 1.00 0.00 H +HETATM 254 H7S SA D 1 3.375 1.732 6.680 1.00 0.00 H +HETATM 255 C16 SA D 1 2.867 2.147 4.712 1.00 0.00 C +HETATM 256 H6R SA D 1 3.013 2.993 4.045 1.00 0.00 H +HETATM 257 H6S SA D 1 1.828 1.842 4.601 1.00 0.00 H +HETATM 258 C15 SA D 1 3.787 0.957 4.304 1.00 0.00 C +HETATM 259 H5R SA D 1 4.761 1.256 4.442 1.00 0.00 H +HETATM 260 H5S SA D 1 3.566 0.803 3.257 1.00 0.00 H +HETATM 261 C14 SA D 1 3.402 -0.325 5.061 1.00 0.00 C +HETATM 262 H4R SA D 1 2.290 -0.431 5.197 1.00 0.00 H +HETATM 263 H4S SA D 1 3.858 -0.392 6.004 1.00 0.00 H +HETATM 264 C13 SA D 1 3.942 -1.570 4.308 1.00 0.00 C +HETATM 265 H3R SA D 1 3.387 -2.471 4.495 1.00 0.00 H +HETATM 266 C12 SA D 1 4.962 -1.541 3.450 1.00 0.00 C +HETATM 267 H2R SA D 1 5.568 -0.674 3.235 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 5 -HETATM 1 C116 AR A 1 -5.953 1.989 -2.330 1.00 0.00 C -HETATM 2 H16R AR A 1 -6.814 2.671 -2.510 1.00 0.00 H -HETATM 3 H16S AR A 1 -5.869 1.827 -1.282 1.00 0.00 H -HETATM 4 C115 AR A 1 -6.279 0.599 -2.867 1.00 0.00 C -HETATM 5 H15R AR A 1 -6.961 0.639 -3.758 1.00 0.00 H -HETATM 6 C114 AR A 1 -5.724 -0.513 -2.451 1.00 0.00 C -HETATM 7 H14R AR A 1 -5.907 -1.396 -2.998 1.00 0.00 H -HETATM 8 C113 AR A 1 -4.927 -0.665 -1.156 1.00 0.00 C -HETATM 9 H13R AR A 1 -4.067 -0.014 -1.037 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.663 -1.687 -0.966 1.00 0.00 H -HETATM 11 C112 AR A 1 -5.820 -0.307 -0.003 1.00 0.00 C -HETATM 12 H12R AR A 1 -5.545 0.696 0.402 1.00 0.00 H -HETATM 13 C111 AR A 1 -6.913 -0.904 0.420 1.00 0.00 C -HETATM 14 H11R AR A 1 -7.428 -0.539 1.326 1.00 0.00 H -HETATM 15 C110 AR A 1 -7.483 -2.205 -0.074 1.00 0.00 C -HETATM 16 H10R AR A 1 -7.834 -2.033 -1.066 1.00 0.00 H -HETATM 17 H10S AR A 1 -8.376 -2.487 0.504 1.00 0.00 H -HETATM 18 C19 AR A 1 -6.523 -3.398 0.070 1.00 0.00 C -HETATM 19 H9R AR A 1 -6.438 -4.043 -0.734 1.00 0.00 H -HETATM 20 C18 AR A 1 -5.931 -3.772 1.179 1.00 0.00 C -HETATM 21 H8R AR A 1 -5.236 -4.594 1.208 1.00 0.00 H -HETATM 22 C17 AR A 1 -5.980 -2.991 2.477 1.00 0.00 C -HETATM 23 H7R AR A 1 -5.846 -3.733 3.312 1.00 0.00 H -HETATM 24 H7S AR A 1 -7.028 -2.684 2.634 1.00 0.00 H -HETATM 25 C16 AR A 1 -4.973 -1.883 2.606 1.00 0.00 C -HETATM 26 H6R AR A 1 -5.341 -1.044 3.141 1.00 0.00 H -HETATM 27 C15 AR A 1 -3.741 -1.777 2.075 1.00 0.00 C -HETATM 28 H5R AR A 1 -3.223 -0.856 2.244 1.00 0.00 H -HETATM 29 C14 AR A 1 -2.826 -2.906 1.550 1.00 0.00 C -HETATM 30 H4R AR A 1 -3.016 -3.008 0.513 1.00 0.00 H -HETATM 31 H4S AR A 1 -3.006 -3.817 2.051 1.00 0.00 H -HETATM 32 C13 AR A 1 -1.366 -2.658 1.714 1.00 0.00 C -HETATM 33 H3R AR A 1 -1.027 -3.391 1.037 1.00 0.00 H -HETATM 34 H3S AR A 1 -1.088 -2.912 2.718 1.00 0.00 H -HETATM 35 C12 AR A 1 -0.818 -1.140 1.407 1.00 0.00 C -HETATM 36 H2R AR A 1 0.240 -1.130 1.463 1.00 0.00 H -HETATM 37 H2S AR A 1 -1.285 -0.485 2.184 1.00 0.00 H -HETATM 38 C117 AR A 1 -4.690 2.531 -3.050 1.00 0.00 C -HETATM 39 H17R AR A 1 -3.798 1.888 -2.914 1.00 0.00 H -HETATM 40 H17S AR A 1 -4.901 2.611 -4.120 1.00 0.00 H -HETATM 41 C118 AR A 1 -4.391 3.987 -2.565 1.00 0.00 C -HETATM 42 H18R AR A 1 -5.246 4.683 -2.722 1.00 0.00 H -HETATM 43 H18S AR A 1 -4.189 4.003 -1.512 1.00 0.00 H -HETATM 44 C119 AR A 1 -3.147 4.675 -3.290 1.00 0.00 C -HETATM 45 H19R AR A 1 -2.220 4.146 -3.049 1.00 0.00 H -HETATM 46 H19S AR A 1 -3.394 4.529 -4.370 1.00 0.00 H -HETATM 47 C120 AR A 1 -3.091 6.186 -2.998 1.00 0.00 C -HETATM 48 H20R AR A 1 -2.071 6.434 -3.385 1.00 0.00 H -HETATM 49 H20S AR A 1 -3.107 6.364 -1.945 1.00 0.00 H -HETATM 50 H20T AR A 1 -3.839 6.858 -3.473 1.00 0.00 H -HETATM 51 C2 SPM A 2 -0.403 1.417 -1.523 1.00 0.00 C -HETATM 52 HX SPM A 2 -1.391 1.189 -1.977 1.00 0.00 H -HETATM 53 C3 SPM A 2 0.811 0.935 -2.361 1.00 0.00 C -HETATM 54 HA SPM A 2 1.289 -0.003 -1.980 1.00 0.00 H -HETATM 55 HB SPM A 2 1.573 1.709 -2.385 1.00 0.00 H -HETATM 56 O31 SPM A 2 0.433 0.682 -3.712 1.00 0.00 O -HETATM 57 P31 SPM A 2 0.071 1.878 -4.769 1.00 0.00 P -HETATM 58 O32 SPM A 2 -1.490 1.960 -4.672 1.00 0.00 O -HETATM 59 C31 SPM A 2 -2.316 1.029 -5.268 1.00 0.00 C -HETATM 60 H1A SPM A 2 -1.905 0.663 -6.293 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.261 1.544 -5.451 1.00 0.00 H -HETATM 62 C32 SPM A 2 -2.498 -0.131 -4.264 1.00 0.00 C -HETATM 63 H2A SPM A 2 -3.466 -0.033 -3.755 1.00 0.00 H -HETATM 64 H2B SPM A 2 -1.703 0.000 -3.612 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.335 -1.485 -4.788 1.00 0.00 N -HETATM 66 C33 SPM A 2 -3.162 -1.698 -5.988 1.00 0.00 C -HETATM 67 H3A SPM A 2 -4.170 -1.468 -5.654 1.00 0.00 H -HETATM 68 H3B SPM A 2 -2.796 -1.164 -6.887 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.109 -2.729 -6.191 1.00 0.00 H -HETATM 70 C34 SPM A 2 -0.871 -1.697 -5.150 1.00 0.00 C -HETATM 71 H4A SPM A 2 -0.688 -2.704 -5.540 1.00 0.00 H -HETATM 72 H4B SPM A 2 -0.575 -0.997 -5.990 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.297 -1.407 -4.288 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.709 -2.340 -3.623 1.00 0.00 C -HETATM 75 H5A SPM A 2 -2.109 -1.998 -2.727 1.00 0.00 H -HETATM 76 H5B SPM A 2 -3.763 -2.169 -3.373 1.00 0.00 H -HETATM 77 H5C SPM A 2 -2.430 -3.428 -3.909 1.00 0.00 H -HETATM 78 O33 SPM A 2 0.360 1.328 -6.095 1.00 0.00 O -HETATM 79 O34 SPM A 2 0.673 3.183 -4.374 1.00 0.00 O -HETATM 80 N11 SPM A 2 -0.358 0.550 -0.306 1.00 0.00 N -HETATM 81 H11 SPM A 2 0.022 1.048 0.478 1.00 0.00 H -HETATM 82 C11 SPM A 2 -1.030 -0.554 -0.019 1.00 0.00 C -HETATM 83 O12 SPM A 2 -1.590 -1.238 -0.892 1.00 0.00 O -HETATM 84 C1 SPM A 2 -0.336 2.920 -1.154 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.008 3.547 -1.991 1.00 0.00 H -HETATM 86 O22 SPM A 2 0.645 2.976 -0.155 1.00 0.00 O -HETATM 87 H22 SPM A 2 0.657 3.853 0.282 1.00 0.00 H +HETATM 1 C116 AR A 1 -8.565 -1.005 -0.784 1.00 0.00 C +HETATM 2 H16R AR A 1 -9.541 -1.054 -1.237 1.00 0.00 H +HETATM 3 H16S AR A 1 -8.722 -0.505 0.131 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.998 -2.407 -0.625 1.00 0.00 C +HETATM 5 H15R AR A 1 -8.097 -3.204 -1.405 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.087 -2.752 0.322 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.539 -3.684 0.209 1.00 0.00 H +HETATM 8 C113 AR A 1 -6.693 -1.895 1.538 1.00 0.00 C +HETATM 9 H13R AR A 1 -7.574 -1.359 1.895 1.00 0.00 H +HETATM 10 H13S AR A 1 -5.942 -1.214 1.217 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.065 -2.838 2.557 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.538 -3.785 2.631 1.00 0.00 H +HETATM 13 C111 AR A 1 -4.958 -2.578 3.251 1.00 0.00 C +HETATM 14 H11R AR A 1 -4.625 -3.258 4.093 1.00 0.00 H +HETATM 15 C110 AR A 1 -4.295 -1.245 3.293 1.00 0.00 C +HETATM 16 H10R AR A 1 -4.969 -0.438 3.120 1.00 0.00 H +HETATM 17 H10S AR A 1 -3.472 -1.169 2.567 1.00 0.00 H +HETATM 18 C19 AR A 1 -3.566 -1.136 4.621 1.00 0.00 C +HETATM 19 H9R AR A 1 -3.433 -2.089 5.196 1.00 0.00 H +HETATM 20 C18 AR A 1 -3.051 -0.003 5.064 1.00 0.00 C +HETATM 21 H8R AR A 1 -2.592 -0.149 6.056 1.00 0.00 H +HETATM 22 C17 AR A 1 -2.917 1.269 4.352 1.00 0.00 C +HETATM 23 H7R AR A 1 -3.090 1.179 3.257 1.00 0.00 H +HETATM 24 H7S AR A 1 -1.886 1.605 4.424 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.735 2.402 4.893 1.00 0.00 C +HETATM 26 H6R AR A 1 -3.475 2.723 5.877 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.663 3.028 4.190 1.00 0.00 C +HETATM 28 H5R AR A 1 -5.097 3.884 4.736 1.00 0.00 H +HETATM 29 C14 AR A 1 -5.061 2.834 2.704 1.00 0.00 C +HETATM 30 H4R AR A 1 -6.132 2.961 2.508 1.00 0.00 H +HETATM 31 H4S AR A 1 -4.833 1.767 2.426 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.305 3.834 1.861 1.00 0.00 C +HETATM 33 H3R AR A 1 -3.214 3.666 1.942 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.440 4.770 2.305 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.616 3.924 0.372 1.00 0.00 C +HETATM 36 H2R AR A 1 -3.986 4.724 -0.067 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.647 4.181 0.222 1.00 0.00 H +HETATM 38 C117 AR A 1 -7.593 -0.168 -1.612 1.00 0.00 C +HETATM 39 H17R AR A 1 -6.725 0.032 -1.021 1.00 0.00 H +HETATM 40 H17S AR A 1 -7.307 -0.804 -2.537 1.00 0.00 H +HETATM 41 C118 AR A 1 -8.261 1.152 -2.041 1.00 0.00 C +HETATM 42 H18R AR A 1 -8.879 1.033 -2.889 1.00 0.00 H +HETATM 43 H18S AR A 1 -8.843 1.677 -1.233 1.00 0.00 H +HETATM 44 C119 AR A 1 -7.249 2.184 -2.485 1.00 0.00 C +HETATM 45 H19R AR A 1 -6.463 2.196 -1.772 1.00 0.00 H +HETATM 46 H19S AR A 1 -6.789 1.746 -3.399 1.00 0.00 H +HETATM 47 C120 AR A 1 -7.954 3.519 -2.844 1.00 0.00 C +HETATM 48 H20R AR A 1 -7.386 4.132 -3.523 1.00 0.00 H +HETATM 49 H20S AR A 1 -8.065 4.076 -1.914 1.00 0.00 H +HETATM 50 H20T AR A 1 -8.889 3.423 -3.329 1.00 0.00 H +HETATM 51 C2 SPM A 2 -2.999 1.506 -2.293 1.00 0.00 C +HETATM 52 HX SPM A 2 -2.657 1.788 -3.269 1.00 0.00 H +HETATM 53 C3 SPM A 2 -4.018 0.423 -2.647 1.00 0.00 C +HETATM 54 HA SPM A 2 -4.940 0.467 -2.075 1.00 0.00 H +HETATM 55 HB SPM A 2 -3.645 -0.527 -2.552 1.00 0.00 H +HETATM 56 O31 SPM A 2 -4.402 0.667 -4.079 1.00 0.00 O +HETATM 57 P31 SPM A 2 -3.643 -0.123 -5.303 1.00 0.00 P +HETATM 58 O32 SPM A 2 -4.578 -1.409 -5.399 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.439 -2.411 -4.385 1.00 0.00 C +HETATM 60 H1A SPM A 2 -5.391 -2.452 -3.900 1.00 0.00 H +HETATM 61 H1B SPM A 2 -3.612 -2.164 -3.699 1.00 0.00 H +HETATM 62 C32 SPM A 2 -4.125 -3.755 -5.062 1.00 0.00 C +HETATM 63 H2A SPM A 2 -4.727 -3.920 -5.949 1.00 0.00 H +HETATM 64 H2B SPM A 2 -4.240 -4.635 -4.376 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.689 -3.872 -5.627 1.00 0.00 N +HETATM 66 C33 SPM A 2 -2.646 -3.173 -6.949 1.00 0.00 C +HETATM 67 H3A SPM A 2 -2.696 -2.132 -6.673 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.646 -3.297 -7.389 1.00 0.00 H +HETATM 69 H3C SPM A 2 -3.501 -3.527 -7.596 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.617 -3.487 -4.660 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.635 -2.353 -4.614 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.810 -4.027 -3.737 1.00 0.00 H +HETATM 73 H4C SPM A 2 -0.678 -3.773 -5.081 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.556 -5.314 -6.008 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.706 -5.465 -6.695 1.00 0.00 H +HETATM 76 H5B SPM A 2 -2.381 -5.875 -5.097 1.00 0.00 H +HETATM 77 H5C SPM A 2 -3.421 -5.642 -6.496 1.00 0.00 H +HETATM 78 O33 SPM A 2 -2.258 -0.443 -4.839 1.00 0.00 O +HETATM 79 O34 SPM A 2 -3.773 0.622 -6.548 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.465 2.698 -1.529 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.381 3.644 -1.924 1.00 0.00 H +HETATM 82 C11 SPM A 2 -4.242 2.613 -0.400 1.00 0.00 C +HETATM 83 O12 SPM A 2 -4.566 1.566 0.110 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.663 0.991 -1.725 1.00 0.00 C +HETATM 85 HR SPM A 2 -0.952 1.834 -1.611 1.00 0.00 H +HETATM 86 O22 SPM A 2 -1.072 0.099 -2.622 1.00 0.00 O +HETATM 87 H22 SPM A 2 -1.463 0.242 -3.599 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -0.078 7.188 0.857 1.00 0.00 C -HETATM 90 H16R SA B 1 -0.699 7.811 1.501 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.758 6.580 0.290 1.00 0.00 H -HETATM 92 H16T SA B 1 0.440 7.849 0.117 1.00 0.00 H -HETATM 93 C115 SA B 1 0.932 6.264 1.598 1.00 0.00 C -HETATM 94 H15R SA B 1 1.685 6.860 2.100 1.00 0.00 H -HETATM 95 H15S SA B 1 1.451 5.706 0.826 1.00 0.00 H -HETATM 96 C114 SA B 1 0.268 5.442 2.707 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.644 4.929 2.202 1.00 0.00 H -HETATM 98 H14S SA B 1 0.001 6.141 3.464 1.00 0.00 H -HETATM 99 C113 SA B 1 1.240 4.271 3.209 1.00 0.00 C -HETATM 100 H13R SA B 1 2.031 4.906 3.589 1.00 0.00 H -HETATM 101 H13S SA B 1 1.571 3.640 2.430 1.00 0.00 H -HETATM 102 C112 SA B 1 0.730 3.405 4.399 1.00 0.00 C -HETATM 103 H12R SA B 1 0.444 4.069 5.150 1.00 0.00 H -HETATM 104 H12S SA B 1 1.572 2.817 4.727 1.00 0.00 H -HETATM 105 C111 SA B 1 -0.502 2.513 4.115 1.00 0.00 C -HETATM 106 H11R SA B 1 -0.274 1.724 3.418 1.00 0.00 H -HETATM 107 H11S SA B 1 -1.266 3.203 3.688 1.00 0.00 H -HETATM 108 C110 SA B 1 -1.012 1.741 5.386 1.00 0.00 C -HETATM 109 H10R SA B 1 -1.409 2.502 5.988 1.00 0.00 H -HETATM 110 H10S SA B 1 -0.129 1.153 5.804 1.00 0.00 H -HETATM 111 C19 SA B 1 -2.270 0.873 5.052 1.00 0.00 C -HETATM 112 H9R SA B 1 -2.271 0.083 5.840 1.00 0.00 H -HETATM 113 H9S SA B 1 -2.235 0.298 4.127 1.00 0.00 H -HETATM 114 C18 SA B 1 -3.577 1.664 5.268 1.00 0.00 C -HETATM 115 H8R SA B 1 -3.421 2.329 6.172 1.00 0.00 H -HETATM 116 H8S SA B 1 -4.294 0.827 5.462 1.00 0.00 H -HETATM 117 C17 SA B 1 -4.039 2.645 4.127 1.00 0.00 C -HETATM 118 H7R SA B 1 -3.391 3.433 4.068 1.00 0.00 H -HETATM 119 H7S SA B 1 -4.979 3.130 4.481 1.00 0.00 H -HETATM 120 C16 SA B 1 -4.111 2.012 2.727 1.00 0.00 C -HETATM 121 H6R SA B 1 -4.868 1.260 2.778 1.00 0.00 H -HETATM 122 H6S SA B 1 -3.154 1.488 2.504 1.00 0.00 H -HETATM 123 C15 SA B 1 -4.302 2.916 1.524 1.00 0.00 C -HETATM 124 H5R SA B 1 -5.217 3.596 1.653 1.00 0.00 H -HETATM 125 H5S SA B 1 -4.528 2.340 0.588 1.00 0.00 H -HETATM 126 C14 SA B 1 -3.165 3.922 1.244 1.00 0.00 C -HETATM 127 H4R SA B 1 -2.709 4.382 2.113 1.00 0.00 H -HETATM 128 H4S SA B 1 -3.534 4.706 0.611 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.988 3.225 0.658 1.00 0.00 C -HETATM 130 H3R SA B 1 -1.465 2.471 1.285 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.561 3.493 -0.550 1.00 0.00 C -HETATM 132 H2R SA B 1 -2.123 4.319 -1.045 1.00 0.00 H +HETATM 89 C116 SA B 1 -1.013 5.824 -1.682 1.00 0.00 C +HETATM 90 H16R SA B 1 -2.119 5.834 -1.638 1.00 0.00 H +HETATM 91 H16S SA B 1 -0.613 5.079 -2.349 1.00 0.00 H +HETATM 92 H16T SA B 1 -0.757 6.815 -2.052 1.00 0.00 H +HETATM 93 C115 SA B 1 -0.332 5.701 -0.275 1.00 0.00 C +HETATM 94 H15R SA B 1 -0.801 6.445 0.418 1.00 0.00 H +HETATM 95 H15S SA B 1 0.734 5.898 -0.332 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.446 4.352 0.265 1.00 0.00 C +HETATM 97 H14R SA B 1 0.202 3.788 -0.334 1.00 0.00 H +HETATM 98 H14S SA B 1 -1.440 3.903 0.058 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.122 4.224 1.763 1.00 0.00 C +HETATM 100 H13R SA B 1 -0.709 4.906 2.330 1.00 0.00 H +HETATM 101 H13S SA B 1 0.894 4.560 1.991 1.00 0.00 H +HETATM 102 C112 SA B 1 -0.323 2.800 2.273 1.00 0.00 C +HETATM 103 H12R SA B 1 -1.205 2.437 1.803 1.00 0.00 H +HETATM 104 H12S SA B 1 -0.438 2.699 3.377 1.00 0.00 H +HETATM 105 C111 SA B 1 0.778 1.758 1.738 1.00 0.00 C +HETATM 106 H11R SA B 1 1.766 2.095 2.075 1.00 0.00 H +HETATM 107 H11S SA B 1 0.768 1.823 0.706 1.00 0.00 H +HETATM 108 C110 SA B 1 0.425 0.379 2.297 1.00 0.00 C +HETATM 109 H10R SA B 1 -0.606 0.057 2.036 1.00 0.00 H +HETATM 110 H10S SA B 1 0.297 0.424 3.412 1.00 0.00 H +HETATM 111 C19 SA B 1 1.443 -0.706 1.824 1.00 0.00 C +HETATM 112 H9R SA B 1 2.098 -0.939 2.679 1.00 0.00 H +HETATM 113 H9S SA B 1 2.056 -0.261 1.057 1.00 0.00 H +HETATM 114 C18 SA B 1 0.839 -2.014 1.284 1.00 0.00 C +HETATM 115 H8R SA B 1 -0.161 -2.043 1.798 1.00 0.00 H +HETATM 116 H8S SA B 1 1.537 -2.744 1.694 1.00 0.00 H +HETATM 117 C17 SA B 1 0.846 -2.184 -0.341 1.00 0.00 C +HETATM 118 H7R SA B 1 1.872 -2.333 -0.545 1.00 0.00 H +HETATM 119 H7S SA B 1 0.446 -1.263 -0.749 1.00 0.00 H +HETATM 120 C16 SA B 1 -0.010 -3.350 -0.860 1.00 0.00 C +HETATM 121 H6R SA B 1 0.542 -4.249 -0.629 1.00 0.00 H +HETATM 122 H6S SA B 1 -0.002 -3.266 -1.968 1.00 0.00 H +HETATM 123 C15 SA B 1 -1.439 -3.361 -0.370 1.00 0.00 C +HETATM 124 H5R SA B 1 -1.637 -3.595 0.650 1.00 0.00 H +HETATM 125 H5S SA B 1 -1.888 -4.247 -0.780 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.295 -2.188 -0.895 1.00 0.00 C +HETATM 127 H4R SA B 1 -3.349 -2.518 -0.754 1.00 0.00 H +HETATM 128 H4S SA B 1 -2.091 -2.011 -1.918 1.00 0.00 H +HETATM 129 C13 SA B 1 -2.044 -0.970 0.006 1.00 0.00 C +HETATM 130 H3R SA B 1 -2.140 -1.189 1.096 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.799 0.337 -0.350 1.00 0.00 C +HETATM 132 H2R SA B 1 -1.739 1.118 0.473 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 -0.826 -4.447 -2.319 1.00 0.00 C -HETATM 135 H16R DHA C 1 -0.204 -3.592 -2.094 1.00 0.00 H -HETATM 136 C115 DHA C 1 -0.480 -5.110 -3.676 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.048 -4.416 -4.358 1.00 0.00 H -HETATM 138 H15S DHA C 1 -1.366 -5.439 -4.276 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.546 -6.221 -3.583 1.00 0.00 C -HETATM 140 H14R DHA C 1 0.028 -7.249 -3.494 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.841 -6.016 -3.373 1.00 0.00 C -HETATM 142 H13R DHA C 1 2.442 -6.949 -3.276 1.00 0.00 H -HETATM 143 C112 DHA C 1 2.626 -4.702 -3.473 1.00 0.00 C -HETATM 144 H12R DHA C 1 3.583 -5.031 -3.163 1.00 0.00 H -HETATM 145 H12S DHA C 1 2.394 -3.960 -2.671 1.00 0.00 H -HETATM 146 C111 DHA C 1 2.554 -4.021 -4.882 1.00 0.00 C -HETATM 147 H11R DHA C 1 2.559 -4.615 -5.710 1.00 0.00 H -HETATM 148 C110 DHA C 1 2.561 -2.690 -5.095 1.00 0.00 C -HETATM 149 H10R DHA C 1 2.570 -2.304 -6.080 1.00 0.00 H -HETATM 150 C19 DHA C 1 2.649 -1.619 -4.064 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.876 -1.849 -3.350 1.00 0.00 H -HETATM 152 H9S DHA C 1 2.425 -0.730 -4.469 1.00 0.00 H -HETATM 153 C18 DHA C 1 4.017 -1.662 -3.412 1.00 0.00 C -HETATM 154 H8R DHA C 1 4.067 -2.509 -2.737 1.00 0.00 H -HETATM 155 C17 DHA C 1 5.037 -0.777 -3.498 1.00 0.00 C -HETATM 156 H7R DHA C 1 5.946 -0.900 -2.933 1.00 0.00 H -HETATM 157 C16 DHA C 1 4.987 0.491 -4.290 1.00 0.00 C -HETATM 158 H6R DHA C 1 4.150 0.333 -5.012 1.00 0.00 H -HETATM 159 H6S DHA C 1 5.939 0.677 -4.759 1.00 0.00 H -HETATM 160 C15 DHA C 1 4.831 1.678 -3.379 1.00 0.00 C -HETATM 161 H5R DHA C 1 5.651 2.013 -2.749 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.761 2.467 -3.460 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.983 2.169 -4.161 1.00 0.00 H -HETATM 164 C13 DHA C 1 3.507 3.741 -2.701 1.00 0.00 C -HETATM 165 H3R DHA C 1 2.418 3.829 -2.443 1.00 0.00 H -HETATM 166 H3S DHA C 1 3.789 4.638 -3.235 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.286 3.786 -1.391 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.148 4.770 -0.926 1.00 0.00 H -HETATM 169 H2S DHA C 1 5.306 3.503 -1.516 1.00 0.00 H -HETATM 170 C117 DHA C 1 -1.840 -4.803 -1.512 1.00 0.00 C -HETATM 171 H17R DHA C 1 -1.868 -4.211 -0.606 1.00 0.00 H -HETATM 172 C118 DHA C 1 -2.916 -5.838 -1.741 1.00 0.00 C -HETATM 173 H18R DHA C 1 -2.427 -6.572 -2.324 1.00 0.00 H -HETATM 174 H18S DHA C 1 -3.417 -6.242 -0.899 1.00 0.00 H -HETATM 175 C119 DHA C 1 -3.968 -5.136 -2.584 1.00 0.00 C -HETATM 176 H19R DHA C 1 -4.464 -4.367 -2.065 1.00 0.00 H -HETATM 177 C120 DHA C 1 -4.432 -5.421 -3.820 1.00 0.00 C -HETATM 178 H20R DHA C 1 -5.305 -4.894 -4.245 1.00 0.00 H -HETATM 179 C121 DHA C 1 -4.026 -6.569 -4.672 1.00 0.00 C -HETATM 180 H21R DHA C 1 -3.552 -6.236 -5.587 1.00 0.00 H -HETATM 181 H21S DHA C 1 -3.430 -7.269 -4.120 1.00 0.00 H -HETATM 182 C122 DHA C 1 -5.239 -7.318 -5.153 1.00 0.00 C -HETATM 183 H22R DHA C 1 -6.024 -7.360 -4.401 1.00 0.00 H -HETATM 184 H22S DHA C 1 -4.977 -8.334 -5.452 1.00 0.00 H -HETATM 185 H22T DHA C 1 -5.682 -6.939 -6.100 1.00 0.00 H -HETATM 186 C2 SPM C 2 3.515 0.418 0.453 1.00 0.00 C -HETATM 187 HX SPM C 2 2.833 -0.233 -0.040 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.863 -0.301 0.628 1.00 0.00 C -HETATM 189 HA SPM C 2 5.764 0.450 0.570 1.00 0.00 H -HETATM 190 HB SPM C 2 4.973 -0.772 1.649 1.00 0.00 H -HETATM 191 O31 SPM C 2 5.076 -1.384 -0.340 1.00 0.00 O -HETATM 192 P31 SPM C 2 4.533 -2.825 -0.002 1.00 0.00 P -HETATM 193 O32 SPM C 2 3.056 -2.995 -0.549 1.00 0.00 O -HETATM 194 C31 SPM C 2 1.912 -3.091 0.269 1.00 0.00 C -HETATM 195 H1A SPM C 2 1.068 -2.477 -0.184 1.00 0.00 H -HETATM 196 H1B SPM C 2 2.029 -2.722 1.270 1.00 0.00 H -HETATM 197 C32 SPM C 2 1.420 -4.532 0.011 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.570 -4.778 -1.033 1.00 0.00 H -HETATM 199 H2B SPM C 2 0.390 -4.670 0.251 1.00 0.00 H -HETATM 200 N31 SPM C 2 2.113 -5.607 0.679 1.00 0.00 N -HETATM 201 C33 SPM C 2 3.318 -6.077 -0.084 1.00 0.00 C -HETATM 202 H3A SPM C 2 3.088 -6.086 -1.131 1.00 0.00 H -HETATM 203 H3B SPM C 2 4.162 -5.404 0.107 1.00 0.00 H -HETATM 204 H3C SPM C 2 3.510 -7.092 0.315 1.00 0.00 H -HETATM 205 C34 SPM C 2 2.250 -5.329 2.104 1.00 0.00 C -HETATM 206 H4A SPM C 2 2.800 -6.125 2.699 1.00 0.00 H -HETATM 207 H4B SPM C 2 2.782 -4.416 2.266 1.00 0.00 H -HETATM 208 H4C SPM C 2 1.210 -5.193 2.467 1.00 0.00 H -HETATM 209 C35 SPM C 2 1.147 -6.758 0.691 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.551 -7.361 1.527 1.00 0.00 H -HETATM 211 H5B SPM C 2 0.114 -6.326 0.949 1.00 0.00 H -HETATM 212 H5C SPM C 2 1.156 -7.229 -0.291 1.00 0.00 H -HETATM 213 O33 SPM C 2 4.392 -3.073 1.460 1.00 0.00 O -HETATM 214 O34 SPM C 2 5.242 -3.780 -0.800 1.00 0.00 O -HETATM 215 N11 SPM C 2 3.663 1.502 -0.552 1.00 0.00 N -HETATM 216 H11 SPM C 2 3.797 1.120 -1.479 1.00 0.00 H -HETATM 217 C11 SPM C 2 3.698 2.852 -0.351 1.00 0.00 C -HETATM 218 O12 SPM C 2 3.371 3.284 0.714 1.00 0.00 O -HETATM 219 C1 SPM C 2 2.857 0.727 1.826 1.00 0.00 C -HETATM 220 HR SPM C 2 3.480 1.409 2.398 1.00 0.00 H -HETATM 221 O22 SPM C 2 1.568 1.272 1.730 1.00 0.00 O -HETATM 222 H22 SPM C 2 1.751 2.168 1.381 1.00 0.00 H +HETATM 134 C116 DHA C 1 0.803 -2.482 -6.601 1.00 0.00 C +HETATM 135 H16R DHA C 1 0.462 -2.879 -7.590 1.00 0.00 H +HETATM 136 C115 DHA C 1 0.367 -1.089 -6.338 1.00 0.00 C +HETATM 137 H15R DHA C 1 0.149 -0.843 -5.307 1.00 0.00 H +HETATM 138 H15S DHA C 1 -0.567 -1.099 -6.889 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.418 -0.150 -6.931 1.00 0.00 C +HETATM 140 H14R DHA C 1 2.364 -0.633 -7.316 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.205 1.137 -7.094 1.00 0.00 C +HETATM 142 H13R DHA C 1 2.004 1.731 -7.544 1.00 0.00 H +HETATM 143 C112 DHA C 1 0.071 2.013 -6.594 1.00 0.00 C +HETATM 144 H12R DHA C 1 -0.877 1.552 -7.017 1.00 0.00 H +HETATM 145 H12S DHA C 1 -0.012 3.071 -6.989 1.00 0.00 H +HETATM 146 C111 DHA C 1 -0.080 1.965 -5.094 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.658 1.067 -4.708 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.336 2.870 -4.229 1.00 0.00 C +HETATM 149 H10R DHA C 1 -0.017 2.752 -3.239 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.257 4.011 -4.493 1.00 0.00 C +HETATM 151 H9R DHA C 1 1.341 4.761 -3.663 1.00 0.00 H +HETATM 152 H9S DHA C 1 0.921 4.602 -5.348 1.00 0.00 H +HETATM 153 C18 DHA C 1 2.642 3.391 -4.794 1.00 0.00 C +HETATM 154 H8R DHA C 1 2.720 3.059 -5.831 1.00 0.00 H +HETATM 155 C17 DHA C 1 3.579 3.040 -3.902 1.00 0.00 C +HETATM 156 H7R DHA C 1 4.483 2.351 -4.068 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.527 3.367 -2.483 1.00 0.00 C +HETATM 158 H6R DHA C 1 3.255 4.400 -2.295 1.00 0.00 H +HETATM 159 H6S DHA C 1 4.548 3.203 -2.050 1.00 0.00 H +HETATM 160 C15 DHA C 1 2.643 2.425 -1.774 1.00 0.00 C +HETATM 161 H5R DHA C 1 1.641 2.748 -1.568 1.00 0.00 H +HETATM 162 C14 DHA C 1 2.943 1.167 -1.370 1.00 0.00 C +HETATM 163 H4R DHA C 1 2.108 0.577 -0.930 1.00 0.00 H +HETATM 164 C13 DHA C 1 4.301 0.496 -1.303 1.00 0.00 C +HETATM 165 H3R DHA C 1 5.052 1.262 -1.150 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.583 -0.079 -2.164 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.373 -0.493 -0.201 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.161 -0.077 0.765 1.00 0.00 H +HETATM 169 H2S DHA C 1 3.592 -1.233 -0.230 1.00 0.00 H +HETATM 170 C117 DHA C 1 1.646 -3.164 -5.826 1.00 0.00 C +HETATM 171 H17R DHA C 1 2.052 -4.154 -6.143 1.00 0.00 H +HETATM 172 C118 DHA C 1 2.183 -2.840 -4.430 1.00 0.00 C +HETATM 173 H18R DHA C 1 1.669 -3.413 -3.666 1.00 0.00 H +HETATM 174 H18S DHA C 1 3.132 -3.251 -4.412 1.00 0.00 H +HETATM 175 C119 DHA C 1 2.314 -1.377 -4.138 1.00 0.00 C +HETATM 176 H19R DHA C 1 1.396 -0.964 -3.688 1.00 0.00 H +HETATM 177 C120 DHA C 1 3.315 -0.581 -4.396 1.00 0.00 C +HETATM 178 H20R DHA C 1 3.245 0.499 -4.098 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.610 -1.079 -4.965 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.129 -1.687 -4.247 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.580 -1.521 -5.995 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.488 0.210 -5.137 1.00 0.00 C +HETATM 183 H22R DHA C 1 6.398 -0.030 -5.634 1.00 0.00 H +HETATM 184 H22S DHA C 1 5.772 0.623 -4.150 1.00 0.00 H +HETATM 185 H22T DHA C 1 4.935 0.933 -5.707 1.00 0.00 H +HETATM 186 C2 SPM C 2 5.057 -3.040 1.389 1.00 0.00 C +HETATM 187 HX SPM C 2 4.098 -2.529 1.438 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.868 -4.521 0.962 1.00 0.00 C +HETATM 189 HA SPM C 2 5.143 -5.260 1.651 1.00 0.00 H +HETATM 190 HB SPM C 2 5.248 -4.670 -0.065 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.413 -4.632 0.999 1.00 0.00 O +HETATM 192 P31 SPM C 2 2.581 -5.405 2.114 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.073 -5.175 1.922 1.00 0.00 O +HETATM 194 C31 SPM C 2 0.153 -6.061 2.592 1.00 0.00 C +HETATM 195 H1A SPM C 2 0.466 -7.051 2.554 1.00 0.00 H +HETATM 196 H1B SPM C 2 -0.763 -6.040 2.064 1.00 0.00 H +HETATM 197 C32 SPM C 2 -0.040 -5.614 4.087 1.00 0.00 C +HETATM 198 H2A SPM C 2 0.998 -5.635 4.541 1.00 0.00 H +HETATM 199 H2B SPM C 2 -0.658 -6.333 4.486 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.586 -4.285 4.449 1.00 0.00 N +HETATM 201 C33 SPM C 2 -1.510 -3.805 3.420 1.00 0.00 C +HETATM 202 H3A SPM C 2 -1.005 -3.937 2.479 1.00 0.00 H +HETATM 203 H3B SPM C 2 -2.417 -4.467 3.518 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.735 -2.705 3.633 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.233 -4.293 5.810 1.00 0.00 C +HETATM 206 H4A SPM C 2 -1.388 -3.234 6.059 1.00 0.00 H +HETATM 207 H4B SPM C 2 -2.129 -4.887 5.769 1.00 0.00 H +HETATM 208 H4C SPM C 2 -0.439 -4.664 6.556 1.00 0.00 H +HETATM 209 C35 SPM C 2 0.498 -3.205 4.428 1.00 0.00 C +HETATM 210 H5A SPM C 2 1.256 -3.510 5.099 1.00 0.00 H +HETATM 211 H5B SPM C 2 0.953 -3.124 3.490 1.00 0.00 H +HETATM 212 H5C SPM C 2 0.073 -2.222 4.670 1.00 0.00 H +HETATM 213 O33 SPM C 2 2.899 -4.756 3.391 1.00 0.00 O +HETATM 214 O34 SPM C 2 2.822 -6.876 2.015 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.953 -2.290 0.521 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.933 -2.509 0.640 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.711 -1.225 -0.235 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.691 -0.783 -0.808 1.00 0.00 O +HETATM 219 C1 SPM C 2 5.519 -2.974 2.857 1.00 0.00 C +HETATM 220 HR SPM C 2 5.120 -3.745 3.419 1.00 0.00 H +HETATM 221 O22 SPM C 2 7.020 -3.060 2.895 1.00 0.00 O +HETATM 222 H22 SPM C 2 7.211 -3.129 3.832 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 6.661 6.183 1.793 1.00 0.00 C -HETATM 225 H16R SA D 1 7.085 6.851 2.566 1.00 0.00 H -HETATM 226 H16S SA D 1 5.612 6.459 1.524 1.00 0.00 H -HETATM 227 H16T SA D 1 7.358 6.097 0.878 1.00 0.00 H -HETATM 228 C115 SA D 1 6.817 4.783 2.277 1.00 0.00 C -HETATM 229 H15R SA D 1 7.757 4.666 2.716 1.00 0.00 H -HETATM 230 H15S SA D 1 6.795 4.151 1.348 1.00 0.00 H -HETATM 231 C114 SA D 1 5.682 4.401 3.313 1.00 0.00 C -HETATM 232 H14R SA D 1 4.658 4.486 2.843 1.00 0.00 H -HETATM 233 H14S SA D 1 5.685 5.129 4.191 1.00 0.00 H -HETATM 234 C113 SA D 1 5.821 2.936 3.715 1.00 0.00 C -HETATM 235 H13R SA D 1 6.728 2.673 4.243 1.00 0.00 H -HETATM 236 H13S SA D 1 5.775 2.435 2.824 1.00 0.00 H -HETATM 237 C112 SA D 1 4.611 2.508 4.557 1.00 0.00 C -HETATM 238 H12R SA D 1 3.687 2.908 4.196 1.00 0.00 H -HETATM 239 H12S SA D 1 4.799 3.044 5.464 1.00 0.00 H -HETATM 240 C111 SA D 1 4.395 1.043 4.878 1.00 0.00 C -HETATM 241 H11R SA D 1 4.722 0.544 4.036 1.00 0.00 H -HETATM 242 H11S SA D 1 3.342 0.867 5.029 1.00 0.00 H -HETATM 243 C110 SA D 1 5.174 0.529 6.065 1.00 0.00 C -HETATM 244 H10R SA D 1 4.567 0.487 7.016 1.00 0.00 H -HETATM 245 H10S SA D 1 5.898 1.312 6.282 1.00 0.00 H -HETATM 246 C19 SA D 1 5.775 -0.899 5.994 1.00 0.00 C -HETATM 247 H9R SA D 1 6.443 -1.000 6.834 1.00 0.00 H -HETATM 248 H9S SA D 1 6.403 -1.010 5.134 1.00 0.00 H -HETATM 249 C18 SA D 1 4.774 -2.038 5.977 1.00 0.00 C -HETATM 250 H8R SA D 1 5.346 -2.941 5.770 1.00 0.00 H -HETATM 251 H8S SA D 1 4.165 -1.978 5.047 1.00 0.00 H -HETATM 252 C17 SA D 1 3.733 -2.207 7.065 1.00 0.00 C -HETATM 253 H7R SA D 1 3.509 -1.191 7.440 1.00 0.00 H -HETATM 254 H7S SA D 1 4.187 -2.747 7.819 1.00 0.00 H -HETATM 255 C16 SA D 1 2.476 -2.944 6.630 1.00 0.00 C -HETATM 256 H6R SA D 1 1.929 -3.241 7.441 1.00 0.00 H -HETATM 257 H6S SA D 1 2.745 -3.886 6.032 1.00 0.00 H -HETATM 258 C15 SA D 1 1.537 -2.012 5.857 1.00 0.00 C -HETATM 259 H5R SA D 1 0.561 -2.421 6.237 1.00 0.00 H -HETATM 260 H5S SA D 1 1.651 -1.037 6.293 1.00 0.00 H -HETATM 261 C14 SA D 1 1.620 -2.123 4.321 1.00 0.00 C -HETATM 262 H4R SA D 1 2.394 -2.961 4.065 1.00 0.00 H -HETATM 263 H4S SA D 1 0.629 -2.414 3.963 1.00 0.00 H -HETATM 264 C13 SA D 1 1.878 -0.750 3.718 1.00 0.00 C -HETATM 265 H3R SA D 1 1.327 0.120 4.094 1.00 0.00 H -HETATM 266 C12 SA D 1 2.677 -0.555 2.640 1.00 0.00 C -HETATM 267 H2R SA D 1 3.025 -1.444 2.177 1.00 0.00 H +HETATM 224 C116 SA D 1 3.352 4.288 1.183 1.00 0.00 C +HETATM 225 H16R SA D 1 2.420 4.608 0.654 1.00 0.00 H +HETATM 226 H16S SA D 1 3.069 4.516 2.225 1.00 0.00 H +HETATM 227 H16T SA D 1 3.408 3.215 0.992 1.00 0.00 H +HETATM 228 C115 SA D 1 4.480 5.107 0.598 1.00 0.00 C +HETATM 229 H15R SA D 1 4.225 6.169 0.564 1.00 0.00 H +HETATM 230 H15S SA D 1 4.636 4.812 -0.409 1.00 0.00 H +HETATM 231 C114 SA D 1 5.802 4.893 1.361 1.00 0.00 C +HETATM 232 H14R SA D 1 5.579 5.281 2.364 1.00 0.00 H +HETATM 233 H14S SA D 1 6.587 5.544 0.935 1.00 0.00 H +HETATM 234 C113 SA D 1 6.205 3.413 1.522 1.00 0.00 C +HETATM 235 H13R SA D 1 6.486 2.953 0.519 1.00 0.00 H +HETATM 236 H13S SA D 1 5.322 2.820 1.833 1.00 0.00 H +HETATM 237 C112 SA D 1 7.384 3.284 2.531 1.00 0.00 C +HETATM 238 H12R SA D 1 8.028 4.184 2.591 1.00 0.00 H +HETATM 239 H12S SA D 1 8.011 2.544 2.141 1.00 0.00 H +HETATM 240 C111 SA D 1 6.931 2.948 3.935 1.00 0.00 C +HETATM 241 H11R SA D 1 7.842 2.992 4.555 1.00 0.00 H +HETATM 242 H11S SA D 1 6.600 1.926 3.987 1.00 0.00 H +HETATM 243 C110 SA D 1 5.838 3.816 4.582 1.00 0.00 C +HETATM 244 H10R SA D 1 4.995 3.837 3.922 1.00 0.00 H +HETATM 245 H10S SA D 1 6.103 4.849 4.699 1.00 0.00 H +HETATM 246 C19 SA D 1 5.494 3.235 5.965 1.00 0.00 C +HETATM 247 H9R SA D 1 6.201 3.701 6.663 1.00 0.00 H +HETATM 248 H9S SA D 1 5.653 2.116 5.907 1.00 0.00 H +HETATM 249 C18 SA D 1 4.014 3.589 6.344 1.00 0.00 C +HETATM 250 H8R SA D 1 3.755 4.587 5.978 1.00 0.00 H +HETATM 251 H8S SA D 1 3.878 3.783 7.397 1.00 0.00 H +HETATM 252 C17 SA D 1 2.830 2.622 6.022 1.00 0.00 C +HETATM 253 H7R SA D 1 1.969 3.128 6.286 1.00 0.00 H +HETATM 254 H7S SA D 1 2.878 1.746 6.684 1.00 0.00 H +HETATM 255 C16 SA D 1 2.769 2.086 4.529 1.00 0.00 C +HETATM 256 H6R SA D 1 3.011 2.945 3.852 1.00 0.00 H +HETATM 257 H6S SA D 1 1.723 1.824 4.396 1.00 0.00 H +HETATM 258 C15 SA D 1 3.703 0.913 4.075 1.00 0.00 C +HETATM 259 H5R SA D 1 4.727 1.228 4.121 1.00 0.00 H +HETATM 260 H5S SA D 1 3.552 0.717 3.001 1.00 0.00 H +HETATM 261 C14 SA D 1 3.541 -0.365 4.917 1.00 0.00 C +HETATM 262 H4R SA D 1 2.420 -0.510 4.978 1.00 0.00 H +HETATM 263 H4S SA D 1 3.898 -0.135 5.919 1.00 0.00 H +HETATM 264 C13 SA D 1 4.226 -1.609 4.462 1.00 0.00 C +HETATM 265 H3R SA D 1 3.791 -2.519 4.716 1.00 0.00 H +HETATM 266 C12 SA D 1 5.174 -1.635 3.481 1.00 0.00 C +HETATM 267 H2R SA D 1 5.536 -0.724 3.059 1.00 0.00 H TER 268 SA D 1 ENDMDL CONECT 1 2 3 4 38 diff --git a/amber/test/cases/lipid.06/test.json b/amber/test/cases/lipid.06/test.json index 662ce997..f843dffc 100644 --- a/amber/test/cases/lipid.06/test.json +++ b/amber/test/cases/lipid.06/test.json @@ -1,10 +1,14 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.lipid21" - ], - [ - "lipid21.xml" + [ + "leaprc.lipid21" + ], + [ + "lipid21.xml" + ] ] - ] -] \ No newline at end of file + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.06/test.pdb b/amber/test/cases/lipid.06/test.pdb index 26fcc211..2dfc0820 100644 --- a/amber/test/cases/lipid.06/test.pdb +++ b/amber/test/cases/lipid.06/test.pdb @@ -1,1197 +1,1197 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H12T LAL A 1 1.943 2.380 5.991 1.00 0.00 H -HETATM 2 C112 LAL A 1 2.848 1.826 5.958 1.00 0.00 C -HETATM 3 H12R LAL A 1 3.046 0.983 6.630 1.00 0.00 H -HETATM 4 H12S LAL A 1 3.730 1.954 6.243 1.00 0.00 H -HETATM 5 C111 LAL A 1 3.064 1.286 4.557 1.00 0.00 C -HETATM 6 H11R LAL A 1 4.270 1.071 4.376 1.00 0.00 H -HETATM 7 H11S LAL A 1 2.687 1.839 3.615 1.00 0.00 H -HETATM 8 C110 LAL A 1 2.634 -0.184 4.767 1.00 0.00 C -HETATM 9 H10R LAL A 1 2.547 -0.769 5.636 1.00 0.00 H -HETATM 10 H10S LAL A 1 3.457 -0.885 4.766 1.00 0.00 H -HETATM 11 C19 LAL A 1 1.934 -0.940 3.670 1.00 0.00 C -HETATM 12 H9R LAL A 1 2.482 -0.839 2.645 1.00 0.00 H -HETATM 13 H9S LAL A 1 0.996 -0.471 3.392 1.00 0.00 H -HETATM 14 C18 LAL A 1 1.653 -2.406 3.827 1.00 0.00 C -HETATM 15 H8R LAL A 1 1.194 -2.456 4.711 1.00 0.00 H -HETATM 16 H8S LAL A 1 2.652 -2.894 4.067 1.00 0.00 H -HETATM 17 C17 LAL A 1 0.695 -3.006 2.680 1.00 0.00 C -HETATM 18 H7R LAL A 1 1.437 -2.859 2.007 1.00 0.00 H -HETATM 19 H7S LAL A 1 -0.209 -2.276 2.711 1.00 0.00 H -HETATM 20 C16 LAL A 1 0.383 -4.431 2.717 1.00 0.00 C -HETATM 21 H6R LAL A 1 0.325 -4.843 3.729 1.00 0.00 H -HETATM 22 H6S LAL A 1 1.104 -5.376 2.481 1.00 0.00 H -HETATM 23 C15 LAL A 1 -0.862 -4.887 1.966 1.00 0.00 C -HETATM 24 H5R LAL A 1 -1.471 -4.397 2.817 1.00 0.00 H -HETATM 25 H5S LAL A 1 -0.898 -5.974 1.875 1.00 0.00 H -HETATM 26 C14 LAL A 1 -0.820 -4.366 0.398 1.00 0.00 C -HETATM 27 H4R LAL A 1 -0.438 -5.294 -0.171 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.376 -3.347 0.178 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.175 -4.164 -0.204 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.665 -5.123 0.279 1.00 0.00 H -HETATM 31 H3S LAL A 1 -2.190 -4.508 -1.366 1.00 0.00 H -HETATM 32 C12 LAL A 1 -3.182 -3.086 0.312 1.00 0.00 C -HETATM 33 H2R LAL A 1 -3.315 -2.802 1.272 1.00 0.00 H -HETATM 34 H2S LAL A 1 -4.218 -3.102 0.107 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.532 -1.804 0.154 1.00 0.00 C -HETATM 36 O12 PGR A 2 -1.655 -1.687 -0.620 1.00 0.00 O -HETATM 37 O11 PGR A 2 -3.008 -0.844 0.992 1.00 0.00 O -HETATM 38 C1 PGR A 2 -2.735 0.560 0.395 1.00 0.00 C -HETATM 39 HR PGR A 2 -2.780 0.773 -0.818 1.00 0.00 H -HETATM 40 HS PGR A 2 -1.842 0.769 1.028 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.800 1.598 0.886 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.518 1.935 1.918 1.00 0.00 H -HETATM 43 C3 PGR A 2 -5.213 1.100 0.419 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.957 1.959 -0.003 1.00 0.00 H -HETATM 45 HB PGR A 2 -5.637 0.852 1.354 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.314 -0.036 -0.412 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.735 -0.719 -0.603 1.00 0.00 P -HETATM 48 O32 PGR A 2 -7.240 -0.956 0.906 1.00 0.00 O -HETATM 49 C31 PGR A 2 -6.535 -1.800 1.886 1.00 0.00 C -HETATM 50 H1A PGR A 2 -6.708 -1.236 2.825 1.00 0.00 H -HETATM 51 H1B PGR A 2 -5.394 -2.086 1.746 1.00 0.00 H -HETATM 52 C32 PGR A 2 -7.041 -3.247 2.081 1.00 0.00 C -HETATM 53 H2A PGR A 2 -7.968 -3.337 2.255 1.00 0.00 H -HETATM 54 O35 PGR A 2 -6.086 -3.735 3.107 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -5.905 -4.574 2.753 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.776 -4.161 0.811 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.411 -3.641 0.013 1.00 0.00 H -HETATM 58 H3B PGR A 2 -5.979 -4.128 0.127 1.00 0.00 H -HETATM 59 O33 PGR A 2 -6.596 -2.005 -1.191 1.00 0.00 O -HETATM 60 O34 PGR A 2 -7.713 0.108 -1.204 1.00 0.00 O -HETATM 61 O21 PGR A 2 -3.260 2.876 0.476 1.00 0.00 O -HETATM 62 C21 PGR A 2 -3.521 4.068 1.023 1.00 0.00 C -HETATM 63 O22 PGR A 2 -4.362 4.083 1.840 1.00 0.00 O -HETATM 64 O36 PGR A 2 -6.716 -5.507 1.002 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.620 -6.011 0.115 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.452 -5.158 6.510 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.354 -5.651 6.298 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.287 -5.813 6.930 1.00 0.00 H -HETATM 69 H14S MY A 3 -2.427 -6.592 5.923 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.045 -4.486 5.581 1.00 0.00 C -HETATM 71 H13R MY A 3 -3.984 -4.280 6.156 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.272 -4.430 4.508 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.203 -3.161 5.968 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.009 -2.868 5.687 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.320 -3.253 7.072 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.802 -1.843 5.406 1.00 0.00 C -HETATM 77 H11R MY A 3 -4.026 -1.712 5.527 1.00 0.00 H -HETATM 78 H11S MY A 3 -2.787 -2.268 4.244 1.00 0.00 H -HETATM 79 C110 MY A 3 -1.933 -0.548 5.552 1.00 0.00 C -HETATM 80 H10R MY A 3 -0.843 -0.696 5.423 1.00 0.00 H -HETATM 81 H10S MY A 3 -2.187 -0.378 6.716 1.00 0.00 H -HETATM 82 C19 MY A 3 -2.306 0.653 4.683 1.00 0.00 C -HETATM 83 H9R MY A 3 -3.340 1.079 4.607 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.461 0.086 3.814 1.00 0.00 H -HETATM 85 C18 MY A 3 -1.294 1.645 4.888 1.00 0.00 C -HETATM 86 H8R MY A 3 -0.173 1.342 4.599 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.270 1.789 5.979 1.00 0.00 H -HETATM 88 C17 MY A 3 -1.341 2.819 3.882 1.00 0.00 C -HETATM 89 H7R MY A 3 -2.504 3.126 3.938 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.339 2.482 2.832 1.00 0.00 H -HETATM 91 C16 MY A 3 -0.481 4.029 4.312 1.00 0.00 C -HETATM 92 H6R MY A 3 0.467 3.753 4.804 1.00 0.00 H -HETATM 93 H6S MY A 3 -1.067 4.755 5.006 1.00 0.00 H -HETATM 94 C15 MY A 3 -0.382 4.959 3.080 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.138 4.329 2.350 1.00 0.00 H -HETATM 96 H5S MY A 3 0.286 5.935 2.992 1.00 0.00 H -HETATM 97 C14 MY A 3 -1.782 5.615 3.011 1.00 0.00 C -HETATM 98 H4R MY A 3 -1.888 6.719 3.512 1.00 0.00 H -HETATM 99 H4S MY A 3 -2.756 5.183 3.255 1.00 0.00 H -HETATM 100 C13 MY A 3 -2.207 6.287 1.608 1.00 0.00 C -HETATM 101 H3R MY A 3 -1.394 6.831 1.300 1.00 0.00 H -HETATM 102 H3S MY A 3 -2.861 7.060 1.626 1.00 0.00 H -HETATM 103 C12 MY A 3 -2.699 5.222 0.419 1.00 0.00 C -HETATM 104 H2R MY A 3 -2.761 5.550 -0.575 1.00 0.00 H -HETATM 105 H2S MY A 3 -1.727 4.715 0.253 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.244 1.231 6.202 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.146 0.272 5.762 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.104 -0.482 6.519 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.064 0.160 5.202 1.00 0.00 H +HETATM 5 C111 LAL A 1 1.963 0.282 4.769 1.00 0.00 C +HETATM 6 H11R LAL A 1 2.181 1.065 4.038 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.033 0.612 5.196 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.685 -1.055 4.139 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.381 -1.740 4.981 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.601 -1.433 3.675 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.632 -0.936 3.043 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.008 -0.182 2.346 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.229 -0.513 3.605 1.00 0.00 H +HETATM 14 C18 LAL A 1 0.290 -2.205 2.227 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.054 -3.032 2.844 1.00 0.00 H +HETATM 16 H8S LAL A 1 1.189 -2.564 1.722 1.00 0.00 H +HETATM 17 C17 LAL A 1 -0.786 -1.980 1.148 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.492 -1.159 0.492 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.664 -1.662 1.679 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.059 -3.238 0.326 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.256 -4.043 0.945 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.200 -3.434 -0.249 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.268 -3.172 -0.649 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.187 -2.869 -0.118 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.471 -4.119 -1.096 1.00 0.00 H +HETATM 26 C14 LAL A 1 -1.988 -2.228 -1.831 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.391 -2.676 -2.759 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.927 -2.071 -1.804 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.614 -0.876 -1.719 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.521 -0.473 -0.712 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.670 -1.053 -1.949 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.060 0.052 -2.817 1.00 0.00 C +HETATM 33 H2R LAL A 1 -2.071 -0.507 -3.812 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.057 0.476 -2.670 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.985 1.296 -2.921 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.697 1.447 -3.877 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.858 2.190 -1.887 1.00 0.00 O +HETATM 38 C1 PGR A 2 -3.821 3.284 -1.805 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.740 2.820 -1.722 1.00 0.00 H +HETATM 40 HS PGR A 2 -3.736 3.868 -2.742 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.542 4.239 -0.637 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.050 3.694 0.217 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.866 5.009 -0.238 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.295 5.523 -1.085 1.00 0.00 H +HETATM 45 HB PGR A 2 -4.708 5.717 0.590 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.856 4.045 0.069 1.00 0.00 O +HETATM 47 P31 PGR A 2 -5.970 3.441 1.525 1.00 0.00 P +HETATM 48 O32 PGR A 2 -4.565 2.543 1.656 1.00 0.00 O +HETATM 49 C31 PGR A 2 -4.432 1.299 0.892 1.00 0.00 C +HETATM 50 H1A PGR A 2 -3.414 1.025 0.734 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.947 1.364 -0.051 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.090 0.227 1.755 1.00 0.00 C +HETATM 53 H2A PGR A 2 -5.483 0.606 2.654 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.102 -0.806 1.853 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.124 -1.254 0.981 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.310 -0.375 0.964 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.998 -0.904 1.649 1.00 0.00 H +HETATM 58 H3B PGR A 2 -6.918 0.446 0.561 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.118 2.505 1.550 1.00 0.00 O +HETATM 60 O34 PGR A 2 -5.799 4.512 2.482 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.583 5.137 -1.166 1.00 0.00 O +HETATM 62 C21 PGR A 2 -1.718 5.742 -0.334 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.868 5.924 0.861 1.00 0.00 O +HETATM 64 O36 PGR A 2 -5.906 -1.155 -0.160 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.619 -1.095 -0.856 1.00 0.00 H +HETATM 66 H14T MY A 3 -2.173 -3.382 6.199 1.00 0.00 H +HETATM 67 C114 MY A 3 -3.075 -3.437 5.659 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.857 -3.587 6.355 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.027 -4.268 4.988 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.281 -2.139 4.950 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.299 -2.291 4.483 1.00 0.00 H +HETATM 72 H13S MY A 3 -2.580 -1.867 4.113 1.00 0.00 H +HETATM 73 C112 MY A 3 -3.259 -0.844 5.856 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.351 -0.873 6.411 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.042 -0.948 6.628 1.00 0.00 H +HETATM 76 C111 MY A 3 -3.484 0.506 5.136 1.00 0.00 C +HETATM 77 H11R MY A 3 -3.840 1.179 5.870 1.00 0.00 H +HETATM 78 H11S MY A 3 -4.346 0.387 4.512 1.00 0.00 H +HETATM 79 C110 MY A 3 -2.233 1.015 4.359 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.146 0.353 3.522 1.00 0.00 H +HETATM 81 H10S MY A 3 -1.379 0.718 5.014 1.00 0.00 H +HETATM 82 C19 MY A 3 -2.105 2.441 3.780 1.00 0.00 C +HETATM 83 H9R MY A 3 -2.094 3.114 4.676 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.933 2.649 3.172 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.879 2.697 2.853 1.00 0.00 C +HETATM 86 H8R MY A 3 0.042 2.388 3.358 1.00 0.00 H +HETATM 87 H8S MY A 3 -0.795 3.754 2.572 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.954 1.930 1.495 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.863 2.205 0.947 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.098 0.861 1.723 1.00 0.00 H +HETATM 91 C16 MY A 3 0.323 2.014 0.585 1.00 0.00 C +HETATM 92 H6R MY A 3 0.280 1.144 -0.024 1.00 0.00 H +HETATM 93 H6S MY A 3 1.194 1.901 1.207 1.00 0.00 H +HETATM 94 C15 MY A 3 0.413 3.296 -0.358 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.637 3.456 -0.729 1.00 0.00 H +HETATM 96 H5S MY A 3 0.992 2.907 -1.169 1.00 0.00 H +HETATM 97 C14 MY A 3 0.933 4.619 0.346 1.00 0.00 C +HETATM 98 H4R MY A 3 1.957 4.457 0.553 1.00 0.00 H +HETATM 99 H4S MY A 3 0.438 4.702 1.302 1.00 0.00 H +HETATM 100 C13 MY A 3 0.813 5.933 -0.466 1.00 0.00 C +HETATM 101 H3R MY A 3 1.630 5.999 -1.235 1.00 0.00 H +HETATM 102 H3S MY A 3 0.950 6.772 0.227 1.00 0.00 H +HETATM 103 C12 MY A 3 -0.536 6.237 -1.171 1.00 0.00 C +HETATM 104 H2R MY A 3 -0.599 7.296 -1.304 1.00 0.00 H +HETATM 105 H2S MY A 3 -0.659 5.763 -2.140 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 0.213 5.487 -3.716 1.00 0.00 C -HETATM 108 H16R PA B 1 0.382 5.989 -4.863 1.00 0.00 H -HETATM 109 H16S PA B 1 0.713 4.623 -3.248 1.00 0.00 H -HETATM 110 H16T PA B 1 0.702 6.231 -3.093 1.00 0.00 H -HETATM 111 C115 PA B 1 -1.283 5.451 -3.068 1.00 0.00 C -HETATM 112 H15R PA B 1 -1.679 6.557 -2.978 1.00 0.00 H -HETATM 113 H15S PA B 1 -1.228 5.695 -1.888 1.00 0.00 H -HETATM 114 C114 PA B 1 -2.404 4.441 -3.715 1.00 0.00 C -HETATM 115 H14R PA B 1 -2.710 3.799 -2.835 1.00 0.00 H -HETATM 116 H14S PA B 1 -1.675 3.968 -4.519 1.00 0.00 H -HETATM 117 C113 PA B 1 -3.776 4.912 -4.257 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.458 4.763 -5.258 1.00 0.00 H -HETATM 119 H13S PA B 1 -3.703 5.882 -4.306 1.00 0.00 H -HETATM 120 C112 PA B 1 -4.824 4.199 -3.402 1.00 0.00 C -HETATM 121 H12R PA B 1 -5.764 4.572 -3.900 1.00 0.00 H -HETATM 122 H12S PA B 1 -4.659 4.347 -2.233 1.00 0.00 H -HETATM 123 C111 PA B 1 -5.346 2.820 -3.842 1.00 0.00 C -HETATM 124 H11R PA B 1 -5.144 2.375 -4.795 1.00 0.00 H -HETATM 125 H11S PA B 1 -6.229 2.640 -3.076 1.00 0.00 H -HETATM 126 C110 PA B 1 -4.259 1.730 -3.726 1.00 0.00 C -HETATM 127 H10R PA B 1 -3.506 1.942 -2.925 1.00 0.00 H -HETATM 128 H10S PA B 1 -3.478 1.603 -4.553 1.00 0.00 H -HETATM 129 C19 PA B 1 -4.768 0.212 -3.830 1.00 0.00 C -HETATM 130 H9R PA B 1 -5.515 0.079 -4.608 1.00 0.00 H -HETATM 131 H9S PA B 1 -5.198 0.221 -2.825 1.00 0.00 H -HETATM 132 C18 PA B 1 -3.689 -0.799 -3.860 1.00 0.00 C -HETATM 133 H8R PA B 1 -4.039 -1.944 -3.887 1.00 0.00 H -HETATM 134 H8S PA B 1 -3.099 -0.743 -2.701 1.00 0.00 H -HETATM 135 C17 PA B 1 -2.554 -0.798 -4.899 1.00 0.00 C -HETATM 136 H7R PA B 1 -1.990 0.022 -5.292 1.00 0.00 H -HETATM 137 H7S PA B 1 -2.891 -0.854 -6.047 1.00 0.00 H -HETATM 138 C16 PA B 1 -1.810 -2.104 -4.887 1.00 0.00 C -HETATM 139 H6R PA B 1 -1.938 -2.410 -5.790 1.00 0.00 H -HETATM 140 H6S PA B 1 -2.279 -2.740 -4.267 1.00 0.00 H -HETATM 141 C15 PA B 1 -0.152 -1.694 -5.085 1.00 0.00 C -HETATM 142 H5R PA B 1 0.360 -2.778 -5.086 1.00 0.00 H -HETATM 143 H5S PA B 1 0.094 -1.061 -4.064 1.00 0.00 H -HETATM 144 C14 PA B 1 0.338 -0.962 -6.420 1.00 0.00 C -HETATM 145 H4R PA B 1 -0.328 -0.126 -6.528 1.00 0.00 H -HETATM 146 H4S PA B 1 0.159 -1.665 -7.299 1.00 0.00 H -HETATM 147 C13 PA B 1 1.667 -0.283 -6.460 1.00 0.00 C -HETATM 148 H3R PA B 1 2.092 -0.234 -7.413 1.00 0.00 H -HETATM 149 H3S PA B 1 2.269 -0.991 -6.270 1.00 0.00 H -HETATM 150 C12 PA B 1 1.868 0.730 -5.333 1.00 0.00 C -HETATM 151 H2R PA B 1 1.136 1.475 -5.446 1.00 0.00 H -HETATM 152 H2S PA B 1 1.393 0.712 -4.054 1.00 0.00 H -HETATM 153 C11 PGS B 2 3.110 1.718 -5.519 1.00 0.00 C -HETATM 154 O12 PGS B 2 4.081 1.496 -5.897 1.00 0.00 O -HETATM 155 O11 PGS B 2 2.871 3.067 -5.142 1.00 0.00 O -HETATM 156 C1 PGS B 2 4.141 3.558 -4.198 1.00 0.00 C -HETATM 157 HR PGS B 2 5.166 3.336 -4.260 1.00 0.00 H -HETATM 158 HS PGS B 2 3.999 4.599 -4.024 1.00 0.00 H -HETATM 159 C2 PGS B 2 3.695 3.009 -2.773 1.00 0.00 C -HETATM 160 HX PGS B 2 2.716 3.262 -2.378 1.00 0.00 H -HETATM 161 C3 PGS B 2 4.364 3.683 -1.507 1.00 0.00 C -HETATM 162 HA PGS B 2 4.768 3.018 -0.775 1.00 0.00 H -HETATM 163 HB PGS B 2 5.347 4.123 -2.060 1.00 0.00 H -HETATM 164 O31 PGS B 2 3.545 4.740 -0.994 1.00 0.00 O -HETATM 165 P31 PGS B 2 2.744 4.725 0.307 1.00 0.00 P -HETATM 166 O32 PGS B 2 1.727 3.524 -0.054 1.00 0.00 O -HETATM 167 C31 PGS B 2 1.679 2.119 0.497 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.641 2.144 1.574 1.00 0.00 H -HETATM 169 H1B PGS B 2 2.917 1.956 0.355 1.00 0.00 H -HETATM 170 C32 PGS B 2 1.027 0.930 -0.464 1.00 0.00 C -HETATM 171 H2A PGS B 2 0.359 0.708 0.273 1.00 0.00 H -HETATM 172 O35 PGS B 2 2.034 -0.004 -0.721 1.00 0.00 O -HETATM 173 HO5A PGS B 2 1.053 -0.599 -0.247 1.00 0.00 H -HETATM 174 C33 PGS B 2 0.002 1.567 -1.466 1.00 0.00 C -HETATM 175 H3A PGS B 2 -0.652 2.167 -1.233 1.00 0.00 H -HETATM 176 H3B PGS B 2 0.713 2.045 -2.136 1.00 0.00 H -HETATM 177 O33 PGS B 2 2.118 5.945 0.431 1.00 0.00 O -HETATM 178 O34 PGS B 2 3.799 4.298 1.181 1.00 0.00 O -HETATM 179 O21 PGS B 2 3.727 1.592 -2.634 1.00 0.00 O -HETATM 180 C21 PGS B 2 4.931 0.994 -2.660 1.00 0.00 C -HETATM 181 O22 PGS B 2 6.026 1.569 -2.938 1.00 0.00 O -HETATM 182 O36 PGS B 2 -0.750 0.645 -2.267 1.00 0.00 O -HETATM 183 HO6A PGS B 2 -0.097 0.527 -2.777 1.00 0.00 H +HETATM 107 C116 PA B 1 -6.269 -3.930 1.610 1.00 0.00 C +HETATM 108 H16R PA B 1 -6.716 -3.960 2.600 1.00 0.00 H +HETATM 109 H16S PA B 1 -7.021 -3.884 0.859 1.00 0.00 H +HETATM 110 H16T PA B 1 -5.744 -2.995 1.535 1.00 0.00 H +HETATM 111 C115 PA B 1 -5.359 -5.213 1.262 1.00 0.00 C +HETATM 112 H15R PA B 1 -5.104 -5.220 0.234 1.00 0.00 H +HETATM 113 H15S PA B 1 -5.894 -6.111 1.545 1.00 0.00 H +HETATM 114 C114 PA B 1 -4.015 -5.080 1.983 1.00 0.00 C +HETATM 115 H14R PA B 1 -4.105 -4.806 3.015 1.00 0.00 H +HETATM 116 H14S PA B 1 -3.554 -4.206 1.558 1.00 0.00 H +HETATM 117 C113 PA B 1 -3.136 -6.332 1.780 1.00 0.00 C +HETATM 118 H13R PA B 1 -2.568 -6.365 0.811 1.00 0.00 H +HETATM 119 H13S PA B 1 -3.820 -7.256 1.742 1.00 0.00 H +HETATM 120 C112 PA B 1 -2.119 -6.588 2.952 1.00 0.00 C +HETATM 121 H12R PA B 1 -1.833 -7.568 2.888 1.00 0.00 H +HETATM 122 H12S PA B 1 -2.611 -6.464 3.897 1.00 0.00 H +HETATM 123 C111 PA B 1 -0.934 -5.677 2.917 1.00 0.00 C +HETATM 124 H11R PA B 1 -1.415 -4.667 3.083 1.00 0.00 H +HETATM 125 H11S PA B 1 -0.575 -5.799 1.903 1.00 0.00 H +HETATM 126 C110 PA B 1 0.140 -6.023 4.020 1.00 0.00 C +HETATM 127 H10R PA B 1 0.381 -7.084 3.832 1.00 0.00 H +HETATM 128 H10S PA B 1 -0.227 -5.910 5.072 1.00 0.00 H +HETATM 129 C19 PA B 1 1.468 -5.250 3.876 1.00 0.00 C +HETATM 130 H9R PA B 1 2.197 -5.693 4.558 1.00 0.00 H +HETATM 131 H9S PA B 1 1.278 -4.229 4.265 1.00 0.00 H +HETATM 132 C18 PA B 1 2.067 -5.342 2.446 1.00 0.00 C +HETATM 133 H8R PA B 1 1.345 -5.003 1.740 1.00 0.00 H +HETATM 134 H8S PA B 1 2.298 -6.352 2.173 1.00 0.00 H +HETATM 135 C17 PA B 1 3.321 -4.515 2.150 1.00 0.00 C +HETATM 136 H7R PA B 1 4.204 -5.044 2.438 1.00 0.00 H +HETATM 137 H7S PA B 1 3.278 -3.585 2.676 1.00 0.00 H +HETATM 138 C16 PA B 1 3.313 -4.166 0.643 1.00 0.00 C +HETATM 139 H6R PA B 1 4.216 -3.537 0.543 1.00 0.00 H +HETATM 140 H6S PA B 1 2.441 -3.645 0.356 1.00 0.00 H +HETATM 141 C15 PA B 1 3.468 -5.394 -0.317 1.00 0.00 C +HETATM 142 H5R PA B 1 2.720 -6.177 -0.135 1.00 0.00 H +HETATM 143 H5S PA B 1 4.400 -5.910 -0.124 1.00 0.00 H +HETATM 144 C14 PA B 1 3.564 -4.987 -1.791 1.00 0.00 C +HETATM 145 H4R PA B 1 4.018 -5.874 -2.321 1.00 0.00 H +HETATM 146 H4S PA B 1 4.166 -4.113 -2.032 1.00 0.00 H +HETATM 147 C13 PA B 1 2.167 -4.608 -2.380 1.00 0.00 C +HETATM 148 H3R PA B 1 1.448 -5.368 -2.149 1.00 0.00 H +HETATM 149 H3S PA B 1 1.924 -3.677 -1.846 1.00 0.00 H +HETATM 150 C12 PA B 1 2.300 -4.305 -3.884 1.00 0.00 C +HETATM 151 H2R PA B 1 3.078 -3.571 -4.000 1.00 0.00 H +HETATM 152 H2S PA B 1 2.701 -5.175 -4.383 1.00 0.00 H +HETATM 153 C11 PGS B 2 0.992 -3.856 -4.490 1.00 0.00 C +HETATM 154 O12 PGS B 2 -0.095 -3.723 -3.939 1.00 0.00 O +HETATM 155 O11 PGS B 2 1.141 -3.767 -5.867 1.00 0.00 O +HETATM 156 C1 PGS B 2 0.238 -2.912 -6.553 1.00 0.00 C +HETATM 157 HR PGS B 2 -0.796 -3.158 -6.184 1.00 0.00 H +HETATM 158 HS PGS B 2 0.430 -3.281 -7.538 1.00 0.00 H +HETATM 159 C2 PGS B 2 0.549 -1.384 -6.605 1.00 0.00 C +HETATM 160 HX PGS B 2 0.408 -1.044 -5.572 1.00 0.00 H +HETATM 161 C3 PGS B 2 1.945 -1.107 -7.154 1.00 0.00 C +HETATM 162 HA PGS B 2 2.108 -0.039 -7.354 1.00 0.00 H +HETATM 163 HB PGS B 2 2.231 -1.713 -7.987 1.00 0.00 H +HETATM 164 O31 PGS B 2 2.904 -1.347 -6.152 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.268 -0.438 -4.907 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.135 -0.798 -3.845 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.108 -0.173 -2.565 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.138 -0.318 -2.152 1.00 0.00 H +HETATM 169 H1B PGS B 2 2.353 0.879 -2.793 1.00 0.00 H +HETATM 170 C32 PGS B 2 3.083 -0.893 -1.583 1.00 0.00 C +HETATM 171 H2A PGS B 2 3.020 -1.924 -1.860 1.00 0.00 H +HETATM 172 O35 PGS B 2 4.387 -0.336 -1.705 1.00 0.00 O +HETATM 173 HO5A PGS B 2 4.685 -0.544 -2.627 1.00 0.00 H +HETATM 174 C33 PGS B 2 2.600 -0.749 -0.151 1.00 0.00 C +HETATM 175 H3A PGS B 2 2.445 0.305 0.006 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.703 -1.232 0.017 1.00 0.00 H +HETATM 177 O33 PGS B 2 3.058 0.941 -5.277 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.530 -0.931 -4.381 1.00 0.00 O +HETATM 179 O21 PGS B 2 -0.369 -0.757 -7.461 1.00 0.00 O +HETATM 180 C21 PGS B 2 -0.863 0.510 -7.256 1.00 0.00 C +HETATM 181 O22 PGS B 2 -1.532 1.032 -8.128 1.00 0.00 O +HETATM 182 O36 PGS B 2 3.572 -1.182 0.750 1.00 0.00 O +HETATM 183 HO6A PGS B 2 4.361 -0.733 0.295 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 7.399 4.021 1.092 1.00 0.00 C -HETATM 186 H18R ST C 1 7.078 4.219 0.182 1.00 0.00 H -HETATM 187 H18S ST C 1 8.364 4.367 1.027 1.00 0.00 H -HETATM 188 H18T ST C 1 6.845 4.451 1.899 1.00 0.00 H -HETATM 189 C117 ST C 1 7.262 2.538 1.176 1.00 0.00 C -HETATM 190 H17R ST C 1 8.068 2.081 0.708 1.00 0.00 H -HETATM 191 H17S ST C 1 6.256 2.248 0.638 1.00 0.00 H -HETATM 192 C116 ST C 1 6.879 1.709 2.371 1.00 0.00 C -HETATM 193 H16R ST C 1 5.754 1.805 2.629 1.00 0.00 H -HETATM 194 H16S ST C 1 7.669 1.660 3.112 1.00 0.00 H -HETATM 195 C115 ST C 1 6.690 0.131 2.047 1.00 0.00 C -HETATM 196 H15R ST C 1 6.598 -0.529 2.945 1.00 0.00 H -HETATM 197 H15S ST C 1 7.536 -0.634 1.777 1.00 0.00 H -HETATM 198 C114 ST C 1 5.565 -0.177 1.143 1.00 0.00 C -HETATM 199 H14R ST C 1 5.597 -0.522 0.068 1.00 0.00 H -HETATM 200 H14S ST C 1 4.781 0.467 1.331 1.00 0.00 H -HETATM 201 C113 ST C 1 4.932 -1.579 1.444 1.00 0.00 C -HETATM 202 H13R ST C 1 4.493 -1.684 2.529 1.00 0.00 H -HETATM 203 H13S ST C 1 3.859 -1.418 0.885 1.00 0.00 H -HETATM 204 C112 ST C 1 5.883 -2.637 1.044 1.00 0.00 C -HETATM 205 H12R ST C 1 7.075 -2.405 1.297 1.00 0.00 H -HETATM 206 H12S ST C 1 5.695 -2.619 0.114 1.00 0.00 H -HETATM 207 C111 ST C 1 5.456 -4.031 1.258 1.00 0.00 C -HETATM 208 H11R ST C 1 5.470 -4.018 2.359 1.00 0.00 H -HETATM 209 H11S ST C 1 6.183 -5.028 1.218 1.00 0.00 H -HETATM 210 C110 ST C 1 4.046 -4.619 1.145 1.00 0.00 C -HETATM 211 H10R ST C 1 3.343 -3.754 1.639 1.00 0.00 H -HETATM 212 H10S ST C 1 3.986 -5.522 1.948 1.00 0.00 H -HETATM 213 C19 ST C 1 3.677 -4.821 -0.250 1.00 0.00 C -HETATM 214 H9R ST C 1 3.018 -5.757 -0.413 1.00 0.00 H -HETATM 215 H9S ST C 1 4.463 -4.728 -0.980 1.00 0.00 H -HETATM 216 C18 ST C 1 2.657 -3.644 -0.807 1.00 0.00 C -HETATM 217 H8R ST C 1 3.133 -2.454 -0.658 1.00 0.00 H -HETATM 218 H8S ST C 1 1.858 -3.247 -0.179 1.00 0.00 H -HETATM 219 C17 ST C 1 1.801 -3.904 -2.119 1.00 0.00 C -HETATM 220 H7R ST C 1 1.038 -3.024 -2.371 1.00 0.00 H -HETATM 221 H7S ST C 1 0.991 -4.583 -1.824 1.00 0.00 H -HETATM 222 C16 ST C 1 2.658 -4.328 -3.521 1.00 0.00 C -HETATM 223 H6R ST C 1 2.091 -4.943 -4.341 1.00 0.00 H -HETATM 224 H6S ST C 1 3.410 -4.903 -2.973 1.00 0.00 H -HETATM 225 C15 ST C 1 3.320 -3.083 -4.174 1.00 0.00 C -HETATM 226 H5R ST C 1 2.539 -2.258 -3.901 1.00 0.00 H -HETATM 227 H5S ST C 1 3.637 -2.992 -5.187 1.00 0.00 H -HETATM 228 C14 ST C 1 4.708 -2.747 -3.603 1.00 0.00 C -HETATM 229 H4R ST C 1 5.440 -3.406 -4.144 1.00 0.00 H -HETATM 230 H4S ST C 1 4.883 -3.337 -2.683 1.00 0.00 H -HETATM 231 C13 ST C 1 5.364 -1.405 -3.755 1.00 0.00 C -HETATM 232 H3R ST C 1 5.196 -0.960 -4.766 1.00 0.00 H -HETATM 233 H3S ST C 1 6.395 -1.352 -3.734 1.00 0.00 H -HETATM 234 C12 ST C 1 4.693 -0.575 -2.611 1.00 0.00 C -HETATM 235 H2R ST C 1 3.601 -0.722 -2.851 1.00 0.00 H -HETATM 236 H2S ST C 1 4.986 -0.764 -1.575 1.00 0.00 H +HETATM 185 C118 ST C 1 2.667 4.616 3.863 1.00 0.00 C +HETATM 186 H18R ST C 1 3.307 5.276 4.392 1.00 0.00 H +HETATM 187 H18S ST C 1 2.107 3.992 4.558 1.00 0.00 H +HETATM 188 H18T ST C 1 1.990 5.239 3.320 1.00 0.00 H +HETATM 189 C117 ST C 1 3.307 3.750 2.865 1.00 0.00 C +HETATM 190 H17R ST C 1 3.856 4.292 2.148 1.00 0.00 H +HETATM 191 H17S ST C 1 2.545 3.248 2.287 1.00 0.00 H +HETATM 192 C116 ST C 1 4.264 2.663 3.350 1.00 0.00 C +HETATM 193 H16R ST C 1 3.820 2.308 4.251 1.00 0.00 H +HETATM 194 H16S ST C 1 5.089 3.196 3.611 1.00 0.00 H +HETATM 195 C115 ST C 1 4.525 1.507 2.398 1.00 0.00 C +HETATM 196 H15R ST C 1 3.581 0.979 2.219 1.00 0.00 H +HETATM 197 H15S ST C 1 5.113 0.723 2.953 1.00 0.00 H +HETATM 198 C114 ST C 1 5.192 1.839 1.099 1.00 0.00 C +HETATM 199 H14R ST C 1 5.599 0.901 0.694 1.00 0.00 H +HETATM 200 H14S ST C 1 6.105 2.386 1.339 1.00 0.00 H +HETATM 201 C113 ST C 1 4.438 2.537 -0.063 1.00 0.00 C +HETATM 202 H13R ST C 1 3.868 3.393 0.328 1.00 0.00 H +HETATM 203 H13S ST C 1 3.790 1.842 -0.597 1.00 0.00 H +HETATM 204 C112 ST C 1 5.558 3.022 -1.051 1.00 0.00 C +HETATM 205 H12R ST C 1 6.129 2.168 -1.254 1.00 0.00 H +HETATM 206 H12S ST C 1 6.224 3.741 -0.670 1.00 0.00 H +HETATM 207 C111 ST C 1 5.094 3.569 -2.426 1.00 0.00 C +HETATM 208 H11R ST C 1 4.508 2.825 -2.918 1.00 0.00 H +HETATM 209 H11S ST C 1 5.894 3.784 -3.125 1.00 0.00 H +HETATM 210 C110 ST C 1 4.296 4.871 -2.107 1.00 0.00 C +HETATM 211 H10R ST C 1 4.865 5.504 -1.433 1.00 0.00 H +HETATM 212 H10S ST C 1 3.319 4.732 -1.654 1.00 0.00 H +HETATM 213 C19 ST C 1 4.124 5.809 -3.300 1.00 0.00 C +HETATM 214 H9R ST C 1 5.111 6.120 -3.674 1.00 0.00 H +HETATM 215 H9S ST C 1 3.548 6.695 -2.925 1.00 0.00 H +HETATM 216 C18 ST C 1 3.382 5.118 -4.441 1.00 0.00 C +HETATM 217 H8R ST C 1 3.777 4.175 -4.815 1.00 0.00 H +HETATM 218 H8S ST C 1 3.431 5.787 -5.302 1.00 0.00 H +HETATM 219 C17 ST C 1 1.848 4.878 -4.394 1.00 0.00 C +HETATM 220 H7R ST C 1 1.406 5.545 -3.616 1.00 0.00 H +HETATM 221 H7S ST C 1 1.347 5.220 -5.382 1.00 0.00 H +HETATM 222 C16 ST C 1 1.469 3.435 -3.958 1.00 0.00 C +HETATM 223 H6R ST C 1 2.075 3.298 -3.086 1.00 0.00 H +HETATM 224 H6S ST C 1 1.820 2.779 -4.721 1.00 0.00 H +HETATM 225 C15 ST C 1 -0.012 3.253 -3.637 1.00 0.00 C +HETATM 226 H5R ST C 1 -0.329 3.822 -2.797 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.177 2.200 -3.426 1.00 0.00 H +HETATM 228 C14 ST C 1 -1.039 3.513 -4.756 1.00 0.00 C +HETATM 229 H4R ST C 1 -1.065 4.532 -4.978 1.00 0.00 H +HETATM 230 H4S ST C 1 -1.960 3.198 -4.482 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.826 2.771 -6.075 1.00 0.00 C +HETATM 232 H3R ST C 1 -0.095 3.256 -6.705 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.847 2.891 -6.529 1.00 0.00 H +HETATM 234 C12 ST C 1 -0.499 1.258 -5.960 1.00 0.00 C +HETATM 235 H2R ST C 1 -1.036 0.816 -5.140 1.00 0.00 H +HETATM 236 H2S ST C 1 0.535 1.023 -5.721 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 2 -HETATM 1 H12T LAL A 1 4.801 1.604 6.936 1.00 0.00 H -HETATM 2 C112 LAL A 1 4.598 1.928 5.946 1.00 0.00 C -HETATM 3 H12R LAL A 1 5.454 1.508 5.314 1.00 0.00 H -HETATM 4 H12S LAL A 1 4.712 3.061 5.776 1.00 0.00 H -HETATM 5 C111 LAL A 1 3.280 1.436 5.282 1.00 0.00 C -HETATM 6 H11R LAL A 1 3.228 1.807 4.217 1.00 0.00 H -HETATM 7 H11S LAL A 1 2.420 1.565 5.951 1.00 0.00 H -HETATM 8 C110 LAL A 1 3.194 -0.041 5.092 1.00 0.00 C -HETATM 9 H10R LAL A 1 3.096 -0.386 6.052 1.00 0.00 H -HETATM 10 H10S LAL A 1 4.109 -0.298 4.614 1.00 0.00 H -HETATM 11 C19 LAL A 1 2.210 -0.399 4.031 1.00 0.00 C -HETATM 12 H9R LAL A 1 2.535 0.036 3.050 1.00 0.00 H -HETATM 13 H9S LAL A 1 1.224 0.079 4.378 1.00 0.00 H -HETATM 14 C18 LAL A 1 2.135 -1.953 4.000 1.00 0.00 C -HETATM 15 H8R LAL A 1 2.137 -2.340 5.150 1.00 0.00 H -HETATM 16 H8S LAL A 1 3.040 -2.318 3.564 1.00 0.00 H -HETATM 17 C17 LAL A 1 0.904 -2.545 3.389 1.00 0.00 C -HETATM 18 H7R LAL A 1 1.074 -2.211 2.358 1.00 0.00 H -HETATM 19 H7S LAL A 1 -0.021 -2.017 3.738 1.00 0.00 H -HETATM 20 C16 LAL A 1 0.767 -4.071 3.184 1.00 0.00 C -HETATM 21 H6R LAL A 1 0.855 -4.567 4.238 1.00 0.00 H -HETATM 22 H6S LAL A 1 1.647 -4.354 2.528 1.00 0.00 H -HETATM 23 C15 LAL A 1 -0.484 -4.645 2.550 1.00 0.00 C -HETATM 24 H5R LAL A 1 -1.215 -4.027 3.088 1.00 0.00 H -HETATM 25 H5S LAL A 1 -0.642 -5.703 2.911 1.00 0.00 H -HETATM 26 C14 LAL A 1 -0.717 -4.486 0.939 1.00 0.00 C -HETATM 27 H4R LAL A 1 -0.112 -5.191 0.270 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.344 -3.477 0.767 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.158 -4.550 0.312 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.709 -5.187 1.009 1.00 0.00 H -HETATM 31 H3S LAL A 1 -2.305 -4.864 -0.684 1.00 0.00 H -HETATM 32 C12 LAL A 1 -3.004 -3.159 0.450 1.00 0.00 C -HETATM 33 H2R LAL A 1 -3.448 -3.108 1.443 1.00 0.00 H -HETATM 34 H2S LAL A 1 -3.820 -3.293 -0.183 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.351 -1.937 0.123 1.00 0.00 C -HETATM 36 O12 PGR A 2 -1.491 -1.792 -0.746 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.806 -1.016 0.932 1.00 0.00 O -HETATM 38 C1 PGR A 2 -2.621 0.393 0.457 1.00 0.00 C -HETATM 39 HR PGR A 2 -2.773 0.451 -0.536 1.00 0.00 H -HETATM 40 HS PGR A 2 -1.744 0.854 0.752 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.828 1.328 0.968 1.00 0.00 C -HETATM 42 HX PGR A 2 -4.070 1.163 2.077 1.00 0.00 H -HETATM 43 C3 PGR A 2 -5.243 0.958 0.331 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.442 1.727 -0.321 1.00 0.00 H -HETATM 45 HB PGR A 2 -6.015 1.153 1.121 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.441 -0.369 -0.284 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.896 -1.022 -0.164 1.00 0.00 P -HETATM 48 O32 PGR A 2 -6.962 -1.369 1.352 1.00 0.00 O -HETATM 49 C31 PGR A 2 -6.039 -2.217 2.053 1.00 0.00 C -HETATM 50 H1A PGR A 2 -5.787 -1.695 3.007 1.00 0.00 H -HETATM 51 H1B PGR A 2 -5.149 -2.179 1.433 1.00 0.00 H -HETATM 52 C32 PGR A 2 -6.604 -3.571 2.454 1.00 0.00 C -HETATM 53 H2A PGR A 2 -7.681 -3.337 2.834 1.00 0.00 H -HETATM 54 O35 PGR A 2 -5.741 -4.063 3.383 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -5.669 -5.029 3.280 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.678 -4.583 1.298 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.299 -4.024 0.623 1.00 0.00 H -HETATM 58 H3B PGR A 2 -5.665 -4.564 0.686 1.00 0.00 H -HETATM 59 O33 PGR A 2 -6.837 -2.297 -0.946 1.00 0.00 O -HETATM 60 O34 PGR A 2 -7.903 0.014 -0.509 1.00 0.00 O -HETATM 61 O21 PGR A 2 -3.372 2.724 0.725 1.00 0.00 O -HETATM 62 C21 PGR A 2 -3.891 3.756 1.315 1.00 0.00 C -HETATM 63 O22 PGR A 2 -4.731 3.666 2.113 1.00 0.00 O -HETATM 64 O36 PGR A 2 -6.988 -5.985 1.619 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -7.101 -6.343 0.666 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.838 -5.784 6.438 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.864 -5.614 6.567 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.329 -5.537 7.555 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.423 -6.610 6.235 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.429 -4.459 5.680 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.488 -4.195 5.836 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.305 -4.597 4.613 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.524 -3.216 5.878 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.462 -3.299 5.844 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.691 -2.662 6.867 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.800 -2.140 4.892 1.00 0.00 C -HETATM 77 H11R MY A 3 -3.936 -1.897 4.777 1.00 0.00 H -HETATM 78 H11S MY A 3 -2.542 -2.531 3.891 1.00 0.00 H -HETATM 79 C110 MY A 3 -2.154 -0.786 5.224 1.00 0.00 C -HETATM 80 H10R MY A 3 -1.190 -0.811 5.848 1.00 0.00 H -HETATM 81 H10S MY A 3 -2.704 -0.298 6.076 1.00 0.00 H -HETATM 82 C19 MY A 3 -2.058 0.224 4.053 1.00 0.00 C -HETATM 83 H9R MY A 3 -3.024 0.347 3.618 1.00 0.00 H -HETATM 84 H9S MY A 3 -1.643 -0.328 3.355 1.00 0.00 H -HETATM 85 C18 MY A 3 -1.247 1.435 4.555 1.00 0.00 C -HETATM 86 H8R MY A 3 -0.355 1.252 5.174 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.834 2.028 5.180 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.791 2.210 3.246 1.00 0.00 C -HETATM 89 H7R MY A 3 -1.606 2.599 2.668 1.00 0.00 H -HETATM 90 H7S MY A 3 -0.069 1.663 2.588 1.00 0.00 H -HETATM 91 C16 MY A 3 0.010 3.421 3.719 1.00 0.00 C -HETATM 92 H6R MY A 3 1.054 3.118 3.567 1.00 0.00 H -HETATM 93 H6S MY A 3 -0.138 3.637 4.739 1.00 0.00 H -HETATM 94 C15 MY A 3 -0.309 4.585 2.731 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.302 4.279 1.647 1.00 0.00 H -HETATM 96 H5S MY A 3 0.311 5.431 2.744 1.00 0.00 H -HETATM 97 C14 MY A 3 -1.691 5.323 3.089 1.00 0.00 C -HETATM 98 H4R MY A 3 -1.622 5.970 3.977 1.00 0.00 H -HETATM 99 H4S MY A 3 -2.363 4.595 3.513 1.00 0.00 H -HETATM 100 C13 MY A 3 -2.678 5.886 2.024 1.00 0.00 C -HETATM 101 H3R MY A 3 -2.234 6.872 1.638 1.00 0.00 H -HETATM 102 H3S MY A 3 -3.601 6.227 2.573 1.00 0.00 H -HETATM 103 C12 MY A 3 -3.053 4.959 0.872 1.00 0.00 C -HETATM 104 H2R MY A 3 -3.618 5.598 0.195 1.00 0.00 H -HETATM 105 H2S MY A 3 -2.112 4.520 0.440 1.00 0.00 H +HETATM 1 H12T LAL A 1 2.648 0.905 6.653 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.678 0.035 6.006 1.00 0.00 C +HETATM 3 H12R LAL A 1 2.418 -0.841 6.648 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.719 -0.110 5.549 1.00 0.00 H +HETATM 5 C111 LAL A 1 1.640 0.268 4.875 1.00 0.00 C +HETATM 6 H11R LAL A 1 1.917 1.183 4.387 1.00 0.00 H +HETATM 7 H11S LAL A 1 0.706 0.417 5.312 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.653 -0.908 3.880 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.479 -1.787 4.450 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.647 -0.948 3.501 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.708 -0.783 2.695 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.145 -0.076 2.025 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.166 -0.350 3.103 1.00 0.00 H +HETATM 14 C18 LAL A 1 0.355 -2.116 2.032 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.086 -2.772 2.761 1.00 0.00 H +HETATM 16 H8S LAL A 1 1.257 -2.548 1.579 1.00 0.00 H +HETATM 17 C17 LAL A 1 -0.758 -1.987 1.017 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.414 -1.259 0.297 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.666 -1.640 1.573 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.129 -3.329 0.331 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.417 -4.073 1.067 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.235 -3.748 -0.199 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.257 -3.209 -0.683 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.169 -2.869 -0.122 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.463 -4.208 -1.123 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.020 -2.260 -1.848 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.309 -2.762 -2.842 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.941 -2.080 -1.993 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.771 -0.904 -1.780 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.722 -0.536 -0.759 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.848 -1.068 -2.048 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.123 0.108 -2.750 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.887 -0.370 -3.722 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.195 0.419 -2.244 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.946 1.337 -2.831 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.712 1.546 -3.708 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.748 2.232 -1.872 1.00 0.00 O +HETATM 38 C1 PGR A 2 -3.796 3.245 -1.716 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.713 2.722 -1.466 1.00 0.00 H +HETATM 40 HS PGR A 2 -3.834 3.770 -2.704 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.435 4.242 -0.608 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.106 3.739 0.327 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.686 5.061 -0.176 1.00 0.00 C +HETATM 44 HA PGR A 2 -4.977 5.762 -0.959 1.00 0.00 H +HETATM 45 HB PGR A 2 -4.542 5.521 0.794 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.767 4.156 0.135 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.021 3.455 1.657 1.00 0.00 P +HETATM 48 O32 PGR A 2 -4.771 2.495 1.851 1.00 0.00 O +HETATM 49 C31 PGR A 2 -4.574 1.239 1.140 1.00 0.00 C +HETATM 50 H1A PGR A 2 -3.501 1.052 1.341 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.693 1.358 0.073 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.380 0.096 1.737 1.00 0.00 C +HETATM 53 H2A PGR A 2 -5.859 0.371 2.672 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.379 -0.939 1.914 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.468 -1.371 1.076 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.437 -0.371 0.732 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.165 -1.058 1.238 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.018 0.484 0.308 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.189 2.532 1.455 1.00 0.00 O +HETATM 60 O34 PGR A 2 -5.983 4.618 2.581 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.377 5.177 -1.092 1.00 0.00 O +HETATM 62 C21 PGR A 2 -1.593 5.745 -0.152 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.796 5.765 1.055 1.00 0.00 O +HETATM 64 O36 PGR A 2 -5.847 -1.240 -0.378 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.507 -1.186 -1.171 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.904 -3.388 5.403 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.975 -3.285 5.229 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.605 -3.506 6.154 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.377 -3.994 4.526 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.180 -1.836 4.807 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.144 -1.482 4.551 1.00 0.00 H +HETATM 72 H13S MY A 3 -2.546 -1.651 3.925 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.832 -0.746 5.909 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.843 -0.887 6.300 1.00 0.00 H +HETATM 75 H12S MY A 3 -3.472 -0.862 6.768 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.941 0.723 5.523 1.00 0.00 C +HETATM 77 H11R MY A 3 -2.666 1.362 6.383 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.986 0.921 5.288 1.00 0.00 H +HETATM 79 C110 MY A 3 -2.050 1.024 4.269 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.428 0.525 3.412 1.00 0.00 H +HETATM 81 H10S MY A 3 -1.043 0.645 4.565 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.928 2.492 3.891 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.870 3.140 4.807 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.862 2.870 3.516 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.791 2.738 2.901 1.00 0.00 C +HETATM 86 H8R MY A 3 0.128 2.408 3.406 1.00 0.00 H +HETATM 87 H8S MY A 3 -0.795 3.795 2.755 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.944 1.983 1.565 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.810 2.487 1.172 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.326 0.997 1.797 1.00 0.00 H +HETATM 91 C16 MY A 3 0.213 2.006 0.569 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.045 1.138 -0.087 1.00 0.00 H +HETATM 93 H6S MY A 3 1.166 1.761 1.031 1.00 0.00 H +HETATM 94 C15 MY A 3 0.358 3.239 -0.349 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.570 3.491 -0.865 1.00 0.00 H +HETATM 96 H5S MY A 3 1.014 2.988 -1.176 1.00 0.00 H +HETATM 97 C14 MY A 3 0.943 4.467 0.341 1.00 0.00 C +HETATM 98 H4R MY A 3 1.952 4.131 0.496 1.00 0.00 H +HETATM 99 H4S MY A 3 0.486 4.622 1.362 1.00 0.00 H +HETATM 100 C13 MY A 3 1.010 5.796 -0.383 1.00 0.00 C +HETATM 101 H3R MY A 3 1.631 5.609 -1.274 1.00 0.00 H +HETATM 102 H3S MY A 3 1.427 6.510 0.290 1.00 0.00 H +HETATM 103 C12 MY A 3 -0.382 6.418 -0.744 1.00 0.00 C +HETATM 104 H2R MY A 3 -0.440 7.446 -0.481 1.00 0.00 H +HETATM 105 H2S MY A 3 -0.410 6.353 -1.851 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -0.289 5.978 -4.660 1.00 0.00 C -HETATM 108 H16R PA B 1 -1.091 6.644 -5.079 1.00 0.00 H -HETATM 109 H16S PA B 1 -0.208 4.997 -5.170 1.00 0.00 H -HETATM 110 H16T PA B 1 0.685 6.496 -4.826 1.00 0.00 H -HETATM 111 C115 PA B 1 -0.505 5.633 -3.259 1.00 0.00 C -HETATM 112 H15R PA B 1 -0.992 6.577 -2.710 1.00 0.00 H -HETATM 113 H15S PA B 1 0.495 5.298 -2.912 1.00 0.00 H -HETATM 114 C114 PA B 1 -1.478 4.430 -3.032 1.00 0.00 C -HETATM 115 H14R PA B 1 -1.394 4.305 -1.961 1.00 0.00 H -HETATM 116 H14S PA B 1 -1.162 3.509 -3.499 1.00 0.00 H -HETATM 117 C113 PA B 1 -2.940 4.813 -3.547 1.00 0.00 C -HETATM 118 H13R PA B 1 -2.939 4.544 -4.566 1.00 0.00 H -HETATM 119 H13S PA B 1 -3.313 5.794 -3.722 1.00 0.00 H -HETATM 120 C112 PA B 1 -4.081 4.369 -2.566 1.00 0.00 C -HETATM 121 H12R PA B 1 -4.630 5.292 -2.581 1.00 0.00 H -HETATM 122 H12S PA B 1 -3.641 4.369 -1.621 1.00 0.00 H -HETATM 123 C111 PA B 1 -4.847 3.095 -3.004 1.00 0.00 C -HETATM 124 H11R PA B 1 -5.295 3.433 -3.949 1.00 0.00 H -HETATM 125 H11S PA B 1 -5.678 2.967 -2.340 1.00 0.00 H -HETATM 126 C110 PA B 1 -4.005 1.842 -3.317 1.00 0.00 C -HETATM 127 H10R PA B 1 -3.279 1.654 -2.541 1.00 0.00 H -HETATM 128 H10S PA B 1 -3.496 1.995 -4.269 1.00 0.00 H -HETATM 129 C19 PA B 1 -4.804 0.649 -3.747 1.00 0.00 C -HETATM 130 H9R PA B 1 -5.565 0.917 -4.586 1.00 0.00 H -HETATM 131 H9S PA B 1 -5.386 0.324 -2.848 1.00 0.00 H -HETATM 132 C18 PA B 1 -3.976 -0.716 -3.952 1.00 0.00 C -HETATM 133 H8R PA B 1 -4.485 -1.463 -4.578 1.00 0.00 H -HETATM 134 H8S PA B 1 -4.060 -1.359 -3.107 1.00 0.00 H -HETATM 135 C17 PA B 1 -2.576 -0.391 -4.680 1.00 0.00 C -HETATM 136 H7R PA B 1 -2.195 0.511 -4.127 1.00 0.00 H -HETATM 137 H7S PA B 1 -2.518 -0.574 -5.707 1.00 0.00 H -HETATM 138 C16 PA B 1 -1.626 -1.473 -4.311 1.00 0.00 C -HETATM 139 H6R PA B 1 -1.714 -2.174 -4.954 1.00 0.00 H -HETATM 140 H6S PA B 1 -1.904 -1.616 -3.253 1.00 0.00 H -HETATM 141 C15 PA B 1 -0.211 -0.809 -4.441 1.00 0.00 C -HETATM 142 H5R PA B 1 0.520 -1.556 -4.094 1.00 0.00 H -HETATM 143 H5S PA B 1 -0.115 0.176 -4.031 1.00 0.00 H -HETATM 144 C14 PA B 1 0.340 -0.700 -5.834 1.00 0.00 C -HETATM 145 H4R PA B 1 -0.297 -0.072 -6.395 1.00 0.00 H -HETATM 146 H4S PA B 1 0.421 -1.689 -6.384 1.00 0.00 H -HETATM 147 C13 PA B 1 1.751 -0.008 -5.944 1.00 0.00 C -HETATM 148 H3R PA B 1 2.137 -0.359 -6.915 1.00 0.00 H -HETATM 149 H3S PA B 1 2.463 -0.445 -5.191 1.00 0.00 H -HETATM 150 C12 PA B 1 1.793 1.482 -5.855 1.00 0.00 C -HETATM 151 H2R PA B 1 1.416 1.811 -6.877 1.00 0.00 H -HETATM 152 H2S PA B 1 1.170 1.865 -4.981 1.00 0.00 H -HETATM 153 C11 PGS B 2 3.172 2.128 -5.774 1.00 0.00 C -HETATM 154 O12 PGS B 2 4.241 1.595 -6.021 1.00 0.00 O -HETATM 155 O11 PGS B 2 3.130 3.315 -5.130 1.00 0.00 O -HETATM 156 C1 PGS B 2 4.111 3.709 -4.242 1.00 0.00 C -HETATM 157 HR PGS B 2 5.127 3.516 -4.665 1.00 0.00 H -HETATM 158 HS PGS B 2 3.968 4.715 -4.251 1.00 0.00 H -HETATM 159 C2 PGS B 2 3.909 3.122 -2.713 1.00 0.00 C -HETATM 160 HX PGS B 2 2.928 3.209 -2.565 1.00 0.00 H -HETATM 161 C3 PGS B 2 4.719 3.941 -1.710 1.00 0.00 C -HETATM 162 HA PGS B 2 5.182 3.331 -0.926 1.00 0.00 H -HETATM 163 HB PGS B 2 5.510 4.435 -2.226 1.00 0.00 H -HETATM 164 O31 PGS B 2 3.659 4.751 -1.107 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.138 4.410 0.443 1.00 0.00 P -HETATM 166 O32 PGS B 2 1.975 3.371 0.205 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.227 1.891 0.262 1.00 0.00 C -HETATM 168 H1A PGS B 2 2.378 1.762 1.425 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.263 1.785 -0.260 1.00 0.00 H -HETATM 170 C32 PGS B 2 1.044 1.202 -0.401 1.00 0.00 C -HETATM 171 H2A PGS B 2 0.370 1.043 0.294 1.00 0.00 H -HETATM 172 O35 PGS B 2 1.502 0.067 -1.193 1.00 0.00 O -HETATM 173 HO5A PGS B 2 0.773 -0.371 -1.463 1.00 0.00 H -HETATM 174 C33 PGS B 2 0.194 2.117 -1.417 1.00 0.00 C -HETATM 175 H3A PGS B 2 -0.054 3.014 -0.959 1.00 0.00 H -HETATM 176 H3B PGS B 2 0.971 2.351 -2.180 1.00 0.00 H -HETATM 177 O33 PGS B 2 2.601 5.706 0.927 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.280 3.582 1.104 1.00 0.00 O -HETATM 179 O21 PGS B 2 4.255 1.711 -2.632 1.00 0.00 O -HETATM 180 C21 PGS B 2 5.415 1.126 -2.913 1.00 0.00 C -HETATM 181 O22 PGS B 2 6.395 1.719 -3.390 1.00 0.00 O -HETATM 182 O36 PGS B 2 -0.860 1.303 -1.685 1.00 0.00 O -HETATM 183 HO6A PGS B 2 -0.618 0.567 -2.240 1.00 0.00 H +HETATM 107 C116 PA B 1 -6.327 -4.106 1.841 1.00 0.00 C +HETATM 108 H16R PA B 1 -6.839 -4.368 2.776 1.00 0.00 H +HETATM 109 H16S PA B 1 -7.162 -3.909 1.109 1.00 0.00 H +HETATM 110 H16T PA B 1 -5.842 -3.127 2.054 1.00 0.00 H +HETATM 111 C115 PA B 1 -5.299 -5.180 1.395 1.00 0.00 C +HETATM 112 H15R PA B 1 -4.747 -4.985 0.492 1.00 0.00 H +HETATM 113 H15S PA B 1 -5.761 -6.151 1.333 1.00 0.00 H +HETATM 114 C114 PA B 1 -4.307 -5.464 2.448 1.00 0.00 C +HETATM 115 H14R PA B 1 -4.840 -5.467 3.467 1.00 0.00 H +HETATM 116 H14S PA B 1 -3.665 -4.621 2.331 1.00 0.00 H +HETATM 117 C113 PA B 1 -3.528 -6.747 2.262 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.065 -6.729 1.322 1.00 0.00 H +HETATM 119 H13S PA B 1 -4.232 -7.605 2.227 1.00 0.00 H +HETATM 120 C112 PA B 1 -2.401 -6.898 3.360 1.00 0.00 C +HETATM 121 H12R PA B 1 -1.961 -7.873 3.184 1.00 0.00 H +HETATM 122 H12S PA B 1 -2.852 -6.856 4.451 1.00 0.00 H +HETATM 123 C111 PA B 1 -1.243 -5.897 3.152 1.00 0.00 C +HETATM 124 H11R PA B 1 -1.584 -4.859 3.263 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.040 -5.996 2.120 1.00 0.00 H +HETATM 126 C110 PA B 1 0.014 -6.247 4.063 1.00 0.00 C +HETATM 127 H10R PA B 1 0.397 -7.258 3.939 1.00 0.00 H +HETATM 128 H10S PA B 1 -0.325 -6.179 5.094 1.00 0.00 H +HETATM 129 C19 PA B 1 1.170 -5.251 3.930 1.00 0.00 C +HETATM 130 H9R PA B 1 1.903 -5.668 4.632 1.00 0.00 H +HETATM 131 H9S PA B 1 0.891 -4.230 4.176 1.00 0.00 H +HETATM 132 C18 PA B 1 1.736 -5.228 2.524 1.00 0.00 C +HETATM 133 H8R PA B 1 1.033 -4.716 1.778 1.00 0.00 H +HETATM 134 H8S PA B 1 1.853 -6.257 2.174 1.00 0.00 H +HETATM 135 C17 PA B 1 3.157 -4.632 2.397 1.00 0.00 C +HETATM 136 H7R PA B 1 3.878 -5.401 2.746 1.00 0.00 H +HETATM 137 H7S PA B 1 3.150 -3.767 3.055 1.00 0.00 H +HETATM 138 C16 PA B 1 3.602 -4.271 0.945 1.00 0.00 C +HETATM 139 H6R PA B 1 4.652 -3.927 0.964 1.00 0.00 H +HETATM 140 H6S PA B 1 3.103 -3.483 0.499 1.00 0.00 H +HETATM 141 C15 PA B 1 3.396 -5.450 -0.072 1.00 0.00 C +HETATM 142 H5R PA B 1 2.397 -5.824 0.100 1.00 0.00 H +HETATM 143 H5S PA B 1 4.140 -6.243 0.105 1.00 0.00 H +HETATM 144 C14 PA B 1 3.435 -4.917 -1.556 1.00 0.00 C +HETATM 145 H4R PA B 1 3.851 -5.717 -2.156 1.00 0.00 H +HETATM 146 H4S PA B 1 4.212 -4.128 -1.600 1.00 0.00 H +HETATM 147 C13 PA B 1 2.067 -4.522 -2.017 1.00 0.00 C +HETATM 148 H3R PA B 1 1.401 -5.337 -1.791 1.00 0.00 H +HETATM 149 H3S PA B 1 1.683 -3.559 -1.610 1.00 0.00 H +HETATM 150 C12 PA B 1 2.193 -4.406 -3.524 1.00 0.00 C +HETATM 151 H2R PA B 1 3.073 -3.750 -3.728 1.00 0.00 H +HETATM 152 H2S PA B 1 2.347 -5.318 -3.991 1.00 0.00 H +HETATM 153 C11 PGS B 2 0.948 -3.859 -4.268 1.00 0.00 C +HETATM 154 O12 PGS B 2 -0.041 -3.535 -3.641 1.00 0.00 O +HETATM 155 O11 PGS B 2 1.066 -3.743 -5.567 1.00 0.00 O +HETATM 156 C1 PGS B 2 0.090 -2.962 -6.301 1.00 0.00 C +HETATM 157 HR PGS B 2 -0.981 -3.114 -6.062 1.00 0.00 H +HETATM 158 HS PGS B 2 0.191 -3.289 -7.298 1.00 0.00 H +HETATM 159 C2 PGS B 2 0.429 -1.451 -6.383 1.00 0.00 C +HETATM 160 HX PGS B 2 0.298 -1.024 -5.333 1.00 0.00 H +HETATM 161 C3 PGS B 2 1.851 -1.203 -6.915 1.00 0.00 C +HETATM 162 HA PGS B 2 2.042 -0.188 -7.249 1.00 0.00 H +HETATM 163 HB PGS B 2 1.923 -1.866 -7.758 1.00 0.00 H +HETATM 164 O31 PGS B 2 2.892 -1.620 -5.985 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.389 -0.513 -4.848 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.161 -0.634 -3.836 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.097 -0.031 -2.509 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.067 -0.163 -2.151 1.00 0.00 H +HETATM 169 H1B PGS B 2 2.252 1.063 -2.541 1.00 0.00 H +HETATM 170 C32 PGS B 2 3.077 -0.766 -1.524 1.00 0.00 C +HETATM 171 H2A PGS B 2 3.181 -1.809 -1.853 1.00 0.00 H +HETATM 172 O35 PGS B 2 4.377 -0.259 -1.699 1.00 0.00 O +HETATM 173 HO5A PGS B 2 4.569 -0.567 -2.651 1.00 0.00 H +HETATM 174 C33 PGS B 2 2.627 -0.593 -0.107 1.00 0.00 C +HETATM 175 H3A PGS B 2 2.474 0.495 -0.005 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.748 -1.149 0.005 1.00 0.00 H +HETATM 177 O33 PGS B 2 3.361 0.824 -5.425 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.661 -0.959 -4.256 1.00 0.00 O +HETATM 179 O21 PGS B 2 -0.522 -0.742 -7.324 1.00 0.00 O +HETATM 180 C21 PGS B 2 -0.871 0.579 -7.218 1.00 0.00 C +HETATM 181 O22 PGS B 2 -1.619 1.020 -8.059 1.00 0.00 O +HETATM 182 O36 PGS B 2 3.614 -1.079 0.779 1.00 0.00 O +HETATM 183 HO6A PGS B 2 4.440 -0.620 0.431 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 7.337 4.370 0.896 1.00 0.00 C -HETATM 186 H18R ST C 1 7.315 4.722 -0.135 1.00 0.00 H -HETATM 187 H18S ST C 1 8.154 4.931 1.242 1.00 0.00 H -HETATM 188 H18T ST C 1 6.435 4.855 1.154 1.00 0.00 H -HETATM 189 C117 ST C 1 7.354 2.817 1.069 1.00 0.00 C -HETATM 190 H17R ST C 1 8.457 2.558 1.000 1.00 0.00 H -HETATM 191 H17S ST C 1 6.824 2.388 0.219 1.00 0.00 H -HETATM 192 C116 ST C 1 6.951 2.225 2.371 1.00 0.00 C -HETATM 193 H16R ST C 1 6.131 2.863 2.785 1.00 0.00 H -HETATM 194 H16S ST C 1 7.928 2.226 2.984 1.00 0.00 H -HETATM 195 C115 ST C 1 6.620 0.744 2.270 1.00 0.00 C -HETATM 196 H15R ST C 1 6.234 0.358 3.263 1.00 0.00 H -HETATM 197 H15S ST C 1 7.532 0.139 2.060 1.00 0.00 H -HETATM 198 C114 ST C 1 5.518 0.291 1.257 1.00 0.00 C -HETATM 199 H14R ST C 1 5.799 0.578 0.118 1.00 0.00 H -HETATM 200 H14S ST C 1 4.676 0.856 1.477 1.00 0.00 H -HETATM 201 C113 ST C 1 5.259 -1.182 1.566 1.00 0.00 C -HETATM 202 H13R ST C 1 5.114 -1.398 2.684 1.00 0.00 H -HETATM 203 H13S ST C 1 4.281 -1.296 1.040 1.00 0.00 H -HETATM 204 C112 ST C 1 6.099 -2.266 0.744 1.00 0.00 C -HETATM 205 H12R ST C 1 7.150 -2.297 0.677 1.00 0.00 H -HETATM 206 H12S ST C 1 5.693 -2.188 -0.187 1.00 0.00 H -HETATM 207 C111 ST C 1 5.814 -3.683 1.084 1.00 0.00 C -HETATM 208 H11R ST C 1 6.168 -3.910 2.089 1.00 0.00 H -HETATM 209 H11S ST C 1 6.431 -4.164 0.347 1.00 0.00 H -HETATM 210 C110 ST C 1 4.386 -4.197 1.110 1.00 0.00 C -HETATM 211 H10R ST C 1 3.811 -3.957 1.947 1.00 0.00 H -HETATM 212 H10S ST C 1 4.575 -5.264 1.279 1.00 0.00 H -HETATM 213 C19 ST C 1 3.494 -4.148 -0.162 1.00 0.00 C -HETATM 214 H9R ST C 1 2.898 -5.163 0.237 1.00 0.00 H -HETATM 215 H9S ST C 1 4.139 -4.505 -1.064 1.00 0.00 H -HETATM 216 C18 ST C 1 2.554 -3.060 -0.614 1.00 0.00 C -HETATM 217 H8R ST C 1 3.206 -2.264 -0.980 1.00 0.00 H -HETATM 218 H8S ST C 1 2.021 -2.721 0.198 1.00 0.00 H -HETATM 219 C17 ST C 1 1.728 -3.348 -1.760 1.00 0.00 C -HETATM 220 H7R ST C 1 0.787 -2.799 -1.909 1.00 0.00 H -HETATM 221 H7S ST C 1 1.187 -4.319 -1.600 1.00 0.00 H -HETATM 222 C16 ST C 1 2.405 -3.633 -3.071 1.00 0.00 C -HETATM 223 H6R ST C 1 1.581 -3.802 -3.783 1.00 0.00 H -HETATM 224 H6S ST C 1 2.977 -4.591 -2.951 1.00 0.00 H -HETATM 225 C15 ST C 1 3.214 -2.511 -3.573 1.00 0.00 C -HETATM 226 H5R ST C 1 2.698 -1.575 -3.138 1.00 0.00 H -HETATM 227 H5S ST C 1 3.049 -2.438 -4.675 1.00 0.00 H -HETATM 228 C14 ST C 1 4.703 -2.623 -3.397 1.00 0.00 C -HETATM 229 H4R ST C 1 5.009 -3.284 -4.273 1.00 0.00 H -HETATM 230 H4S ST C 1 5.091 -3.135 -2.428 1.00 0.00 H -HETATM 231 C13 ST C 1 5.294 -1.233 -3.728 1.00 0.00 C -HETATM 232 H3R ST C 1 4.933 -0.749 -4.672 1.00 0.00 H -HETATM 233 H3S ST C 1 6.394 -1.250 -4.063 1.00 0.00 H -HETATM 234 C12 ST C 1 5.352 -0.335 -2.543 1.00 0.00 C -HETATM 235 H2R ST C 1 4.609 -0.639 -1.833 1.00 0.00 H -HETATM 236 H2S ST C 1 6.287 -0.519 -1.998 1.00 0.00 H +HETATM 185 C118 ST C 1 2.545 4.569 4.075 1.00 0.00 C +HETATM 186 H18R ST C 1 3.291 5.151 4.580 1.00 0.00 H +HETATM 187 H18S ST C 1 2.227 3.803 4.789 1.00 0.00 H +HETATM 188 H18T ST C 1 1.681 5.135 3.823 1.00 0.00 H +HETATM 189 C117 ST C 1 3.066 3.791 2.842 1.00 0.00 C +HETATM 190 H17R ST C 1 3.268 4.559 2.098 1.00 0.00 H +HETATM 191 H17S ST C 1 2.263 3.168 2.576 1.00 0.00 H +HETATM 192 C116 ST C 1 4.233 2.760 3.211 1.00 0.00 C +HETATM 193 H16R ST C 1 3.984 2.287 4.192 1.00 0.00 H +HETATM 194 H16S ST C 1 5.176 3.251 3.377 1.00 0.00 H +HETATM 195 C115 ST C 1 4.511 1.519 2.324 1.00 0.00 C +HETATM 196 H15R ST C 1 3.515 1.199 1.967 1.00 0.00 H +HETATM 197 H15S ST C 1 4.952 0.673 2.864 1.00 0.00 H +HETATM 198 C114 ST C 1 5.460 1.684 1.068 1.00 0.00 C +HETATM 199 H14R ST C 1 5.700 0.761 0.558 1.00 0.00 H +HETATM 200 H14S ST C 1 6.361 2.195 1.425 1.00 0.00 H +HETATM 201 C113 ST C 1 4.893 2.550 -0.066 1.00 0.00 C +HETATM 202 H13R ST C 1 4.664 3.570 0.311 1.00 0.00 H +HETATM 203 H13S ST C 1 3.947 2.190 -0.336 1.00 0.00 H +HETATM 204 C112 ST C 1 5.804 2.636 -1.240 1.00 0.00 C +HETATM 205 H12R ST C 1 6.218 1.651 -1.501 1.00 0.00 H +HETATM 206 H12S ST C 1 6.644 3.366 -1.024 1.00 0.00 H +HETATM 207 C111 ST C 1 5.082 3.215 -2.492 1.00 0.00 C +HETATM 208 H11R ST C 1 4.345 2.541 -2.908 1.00 0.00 H +HETATM 209 H11S ST C 1 5.911 3.295 -3.261 1.00 0.00 H +HETATM 210 C110 ST C 1 4.490 4.596 -2.125 1.00 0.00 C +HETATM 211 H10R ST C 1 5.222 5.148 -1.477 1.00 0.00 H +HETATM 212 H10S ST C 1 3.535 4.550 -1.545 1.00 0.00 H +HETATM 213 C19 ST C 1 4.266 5.639 -3.232 1.00 0.00 C +HETATM 214 H9R ST C 1 5.233 6.036 -3.497 1.00 0.00 H +HETATM 215 H9S ST C 1 3.696 6.428 -2.769 1.00 0.00 H +HETATM 216 C18 ST C 1 3.519 5.148 -4.497 1.00 0.00 C +HETATM 217 H8R ST C 1 4.040 4.261 -4.953 1.00 0.00 H +HETATM 218 H8S ST C 1 3.638 5.989 -5.280 1.00 0.00 H +HETATM 219 C17 ST C 1 2.076 4.826 -4.299 1.00 0.00 C +HETATM 220 H7R ST C 1 1.488 5.587 -3.731 1.00 0.00 H +HETATM 221 H7S ST C 1 1.711 4.948 -5.277 1.00 0.00 H +HETATM 222 C16 ST C 1 1.660 3.386 -3.918 1.00 0.00 C +HETATM 223 H6R ST C 1 2.146 2.936 -3.002 1.00 0.00 H +HETATM 224 H6S ST C 1 1.849 2.730 -4.777 1.00 0.00 H +HETATM 225 C15 ST C 1 0.125 3.289 -3.784 1.00 0.00 C +HETATM 226 H5R ST C 1 -0.161 3.825 -2.932 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.079 2.258 -3.476 1.00 0.00 H +HETATM 228 C14 ST C 1 -0.751 3.694 -4.913 1.00 0.00 C +HETATM 229 H4R ST C 1 -0.646 4.830 -5.022 1.00 0.00 H +HETATM 230 H4S ST C 1 -1.720 3.584 -4.531 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.470 2.925 -6.185 1.00 0.00 C +HETATM 232 H3R ST C 1 0.491 3.196 -6.557 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.180 3.319 -6.944 1.00 0.00 H +HETATM 234 C12 ST C 1 -0.453 1.371 -5.955 1.00 0.00 C +HETATM 235 H2R ST C 1 -1.280 1.195 -5.326 1.00 0.00 H +HETATM 236 H2S ST C 1 0.473 1.021 -5.490 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 3 -HETATM 1 H12T LAL A 1 4.995 1.787 6.692 1.00 0.00 H -HETATM 2 C112 LAL A 1 5.225 1.685 5.609 1.00 0.00 C -HETATM 3 H12R LAL A 1 5.948 0.917 5.484 1.00 0.00 H -HETATM 4 H12S LAL A 1 5.625 2.620 5.277 1.00 0.00 H -HETATM 5 C111 LAL A 1 4.200 1.149 4.605 1.00 0.00 C -HETATM 6 H11R LAL A 1 4.650 0.997 3.637 1.00 0.00 H -HETATM 7 H11S LAL A 1 3.350 1.847 4.604 1.00 0.00 H -HETATM 8 C110 LAL A 1 3.771 -0.334 4.906 1.00 0.00 C -HETATM 9 H10R LAL A 1 3.414 -0.367 5.954 1.00 0.00 H -HETATM 10 H10S LAL A 1 4.626 -1.010 4.899 1.00 0.00 H -HETATM 11 C19 LAL A 1 2.681 -0.795 3.958 1.00 0.00 C -HETATM 12 H9R LAL A 1 2.889 -0.541 2.952 1.00 0.00 H -HETATM 13 H9S LAL A 1 1.801 -0.198 4.264 1.00 0.00 H -HETATM 14 C18 LAL A 1 2.186 -2.220 4.136 1.00 0.00 C -HETATM 15 H8R LAL A 1 1.982 -2.424 5.127 1.00 0.00 H -HETATM 16 H8S LAL A 1 3.047 -2.888 3.854 1.00 0.00 H -HETATM 17 C17 LAL A 1 1.066 -2.579 3.161 1.00 0.00 C -HETATM 18 H7R LAL A 1 1.394 -2.337 2.201 1.00 0.00 H -HETATM 19 H7S LAL A 1 0.217 -2.016 3.435 1.00 0.00 H -HETATM 20 C16 LAL A 1 0.650 -4.069 3.274 1.00 0.00 C -HETATM 21 H6R LAL A 1 0.307 -4.192 4.346 1.00 0.00 H -HETATM 22 H6S LAL A 1 1.562 -4.699 3.207 1.00 0.00 H -HETATM 23 C15 LAL A 1 -0.423 -4.547 2.279 1.00 0.00 C -HETATM 24 H5R LAL A 1 -1.350 -4.131 2.684 1.00 0.00 H -HETATM 25 H5S LAL A 1 -0.661 -5.526 2.409 1.00 0.00 H -HETATM 26 C14 LAL A 1 -0.255 -4.167 0.768 1.00 0.00 C -HETATM 27 H4R LAL A 1 0.506 -4.672 0.242 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.138 -3.083 0.754 1.00 0.00 H -HETATM 29 C13 LAL A 1 -1.610 -4.226 0.033 1.00 0.00 C -HETATM 30 H3R LAL A 1 -1.981 -5.264 0.193 1.00 0.00 H -HETATM 31 H3S LAL A 1 -1.391 -4.172 -1.068 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.707 -3.237 0.328 1.00 0.00 C -HETATM 33 H2R LAL A 1 -3.149 -3.478 1.349 1.00 0.00 H -HETATM 34 H2S LAL A 1 -3.573 -3.248 -0.270 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.175 -1.837 0.240 1.00 0.00 C -HETATM 36 O12 PGR A 2 -1.364 -1.541 -0.560 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.780 -0.954 1.023 1.00 0.00 O -HETATM 38 C1 PGR A 2 -2.723 0.503 0.765 1.00 0.00 C -HETATM 39 HR PGR A 2 -2.658 0.653 -0.386 1.00 0.00 H -HETATM 40 HS PGR A 2 -1.716 0.769 1.153 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.908 1.233 1.391 1.00 0.00 C -HETATM 42 HX PGR A 2 -4.105 1.017 2.453 1.00 0.00 H -HETATM 43 C3 PGR A 2 -5.257 1.185 0.605 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.395 2.111 0.112 1.00 0.00 H -HETATM 45 HB PGR A 2 -6.076 1.041 1.349 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.382 0.107 -0.302 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.883 -0.381 -0.745 1.00 0.00 P -HETATM 48 O32 PGR A 2 -7.462 -0.769 0.759 1.00 0.00 O -HETATM 49 C31 PGR A 2 -6.630 -1.588 1.596 1.00 0.00 C -HETATM 50 H1A PGR A 2 -6.478 -1.183 2.595 1.00 0.00 H -HETATM 51 H1B PGR A 2 -5.655 -1.739 1.165 1.00 0.00 H -HETATM 52 C32 PGR A 2 -7.220 -2.943 1.759 1.00 0.00 C -HETATM 53 H2A PGR A 2 -8.299 -2.916 1.611 1.00 0.00 H -HETATM 54 O35 PGR A 2 -6.759 -3.349 3.048 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -7.069 -4.217 3.030 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.526 -3.859 0.668 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.015 -3.672 -0.323 1.00 0.00 H -HETATM 58 H3B PGR A 2 -5.494 -3.648 0.524 1.00 0.00 H -HETATM 59 O33 PGR A 2 -6.684 -1.582 -1.562 1.00 0.00 O -HETATM 60 O34 PGR A 2 -7.598 0.770 -1.373 1.00 0.00 O -HETATM 61 O21 PGR A 2 -3.539 2.603 1.320 1.00 0.00 O -HETATM 62 C21 PGR A 2 -4.013 3.501 2.127 1.00 0.00 C -HETATM 63 O22 PGR A 2 -4.780 3.267 3.026 1.00 0.00 O -HETATM 64 O36 PGR A 2 -6.644 -5.255 1.005 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.474 -5.734 0.180 1.00 0.00 H -HETATM 66 H14T MY A 3 -2.010 -5.055 4.687 1.00 0.00 H -HETATM 67 C114 MY A 3 -3.134 -5.019 5.045 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.301 -5.149 6.147 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.573 -5.841 4.519 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.745 -3.735 4.550 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.719 -3.534 4.948 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.821 -3.842 3.435 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.884 -2.471 4.801 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.829 -2.609 4.474 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.785 -2.379 5.888 1.00 0.00 H -HETATM 76 C111 MY A 3 -3.616 -1.132 4.277 1.00 0.00 C -HETATM 77 H11R MY A 3 -4.602 -1.117 4.555 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.658 -1.117 3.200 1.00 0.00 H -HETATM 79 C110 MY A 3 -2.933 0.093 4.815 1.00 0.00 C -HETATM 80 H10R MY A 3 -3.105 0.119 5.828 1.00 0.00 H -HETATM 81 H10S MY A 3 -3.411 0.999 4.349 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.456 -0.113 4.489 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.438 -0.233 3.404 1.00 0.00 H -HETATM 84 H9S MY A 3 -1.069 -0.937 5.138 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.668 1.144 4.800 1.00 0.00 C -HETATM 86 H8R MY A 3 0.173 0.784 5.421 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.255 1.855 5.303 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.146 1.737 3.476 1.00 0.00 C -HETATM 89 H7R MY A 3 -0.877 1.923 2.733 1.00 0.00 H -HETATM 90 H7S MY A 3 0.554 1.090 3.000 1.00 0.00 H -HETATM 91 C16 MY A 3 0.534 3.137 3.742 1.00 0.00 C -HETATM 92 H6R MY A 3 1.462 3.224 3.209 1.00 0.00 H -HETATM 93 H6S MY A 3 0.797 3.373 4.788 1.00 0.00 H -HETATM 94 C15 MY A 3 -0.283 4.214 3.093 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.403 4.025 2.001 1.00 0.00 H -HETATM 96 H5S MY A 3 0.256 5.138 3.172 1.00 0.00 H -HETATM 97 C14 MY A 3 -1.623 4.488 3.742 1.00 0.00 C -HETATM 98 H4R MY A 3 -1.543 4.837 4.791 1.00 0.00 H -HETATM 99 H4S MY A 3 -2.209 3.604 3.860 1.00 0.00 H -HETATM 100 C13 MY A 3 -2.524 5.505 2.986 1.00 0.00 C -HETATM 101 H3R MY A 3 -2.008 6.295 2.506 1.00 0.00 H -HETATM 102 H3S MY A 3 -3.169 5.902 3.757 1.00 0.00 H -HETATM 103 C12 MY A 3 -3.449 4.897 1.825 1.00 0.00 C -HETATM 104 H2R MY A 3 -4.209 5.607 1.428 1.00 0.00 H -HETATM 105 H2S MY A 3 -2.686 4.773 1.028 1.00 0.00 H +HETATM 1 H12T LAL A 1 2.648 0.806 6.487 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.546 -0.140 6.036 1.00 0.00 C +HETATM 3 H12R LAL A 1 1.947 -0.805 6.670 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.599 -0.575 5.980 1.00 0.00 H +HETATM 5 C111 LAL A 1 1.861 -0.017 4.643 1.00 0.00 C +HETATM 6 H11R LAL A 1 2.461 0.617 3.982 1.00 0.00 H +HETATM 7 H11S LAL A 1 0.997 0.505 4.814 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.593 -1.378 3.918 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.343 -2.112 4.623 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.543 -1.736 3.560 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.542 -1.109 2.853 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.997 -0.411 2.199 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.203 -0.603 3.289 1.00 0.00 H +HETATM 14 C18 LAL A 1 0.056 -2.378 2.128 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.315 -3.104 2.819 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.842 -2.866 1.622 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.118 -2.022 1.214 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.786 -1.213 0.533 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.904 -1.522 1.791 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.605 -3.291 0.451 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.029 -4.030 1.142 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.741 -3.843 0.060 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.604 -3.140 -0.717 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.538 -2.739 -0.350 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.717 -4.136 -1.215 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.157 -2.141 -1.759 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.640 -2.526 -2.665 1.00 0.00 H +HETATM 28 H4S LAL A 1 -1.087 -2.146 -1.742 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.674 -0.697 -1.527 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.601 -0.443 -0.474 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.763 -0.747 -1.773 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.978 0.256 -2.471 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.872 -0.216 -3.458 1.00 0.00 H +HETATM 34 H2S LAL A 1 -0.962 0.502 -2.103 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.901 1.438 -2.545 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.628 1.600 -3.526 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.768 2.322 -1.536 1.00 0.00 O +HETATM 38 C1 PGR A 2 -3.758 3.337 -1.324 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.678 2.792 -1.204 1.00 0.00 H +HETATM 40 HS PGR A 2 -3.913 3.849 -2.337 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.457 4.434 -0.234 1.00 0.00 C +HETATM 42 HX PGR A 2 -3.089 3.943 0.697 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.819 5.105 0.154 1.00 0.00 C +HETATM 44 HA PGR A 2 -4.996 5.813 -0.626 1.00 0.00 H +HETATM 45 HB PGR A 2 -4.722 5.697 1.096 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.847 4.104 0.337 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.149 3.426 1.743 1.00 0.00 P +HETATM 48 O32 PGR A 2 -4.835 2.515 1.900 1.00 0.00 O +HETATM 49 C31 PGR A 2 -4.642 1.158 1.261 1.00 0.00 C +HETATM 50 H1A PGR A 2 -3.607 0.802 1.277 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.834 1.185 0.224 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.582 0.094 1.773 1.00 0.00 C +HETATM 53 H2A PGR A 2 -6.093 0.447 2.685 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.843 -1.005 2.185 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.386 -1.272 1.387 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.534 -0.342 0.615 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.340 -0.941 1.114 1.00 0.00 H +HETATM 58 H3B PGR A 2 -6.953 0.588 0.288 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.360 2.527 1.597 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.068 4.439 2.799 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.556 5.332 -0.911 1.00 0.00 O +HETATM 62 C21 PGR A 2 -1.524 5.880 -0.210 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.514 6.010 0.964 1.00 0.00 O +HETATM 64 O36 PGR A 2 -5.911 -1.125 -0.401 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.320 -0.736 -1.239 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.780 -3.355 5.078 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.806 -2.978 5.167 1.00 0.00 C +HETATM 68 H14R MY A 3 -3.136 -3.218 6.196 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.448 -3.440 4.388 1.00 0.00 H +HETATM 70 C113 MY A 3 -2.957 -1.464 4.950 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.014 -1.225 5.073 1.00 0.00 H +HETATM 72 H13S MY A 3 -2.629 -1.209 3.880 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.241 -0.484 5.951 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.155 -0.497 5.926 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.579 -0.746 6.956 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.530 0.957 5.685 1.00 0.00 C +HETATM 77 H11R MY A 3 -2.006 1.580 6.474 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.585 1.138 5.718 1.00 0.00 H +HETATM 79 C110 MY A 3 -1.972 1.367 4.272 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.479 0.870 3.500 1.00 0.00 H +HETATM 81 H10S MY A 3 -0.989 0.932 4.250 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.829 2.817 4.010 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.410 3.260 4.922 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.828 3.146 3.803 1.00 0.00 H +HETATM 85 C18 MY A 3 -0.833 3.020 2.819 1.00 0.00 C +HETATM 86 H8R MY A 3 0.199 2.776 3.142 1.00 0.00 H +HETATM 87 H8S MY A 3 -0.881 4.093 2.537 1.00 0.00 H +HETATM 88 C17 MY A 3 -0.930 2.073 1.616 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.871 2.324 1.161 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.044 1.036 1.976 1.00 0.00 H +HETATM 91 C16 MY A 3 0.212 2.004 0.662 1.00 0.00 C +HETATM 92 H6R MY A 3 0.087 1.031 0.124 1.00 0.00 H +HETATM 93 H6S MY A 3 1.111 1.988 1.250 1.00 0.00 H +HETATM 94 C15 MY A 3 0.274 3.171 -0.364 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.755 3.397 -0.744 1.00 0.00 H +HETATM 96 H5S MY A 3 0.855 2.777 -1.170 1.00 0.00 H +HETATM 97 C14 MY A 3 0.965 4.416 0.123 1.00 0.00 C +HETATM 98 H4R MY A 3 2.034 4.168 0.312 1.00 0.00 H +HETATM 99 H4S MY A 3 0.559 4.637 1.137 1.00 0.00 H +HETATM 100 C13 MY A 3 0.903 5.733 -0.774 1.00 0.00 C +HETATM 101 H3R MY A 3 1.477 5.592 -1.723 1.00 0.00 H +HETATM 102 H3S MY A 3 1.486 6.469 -0.240 1.00 0.00 H +HETATM 103 C12 MY A 3 -0.473 6.334 -1.101 1.00 0.00 C +HETATM 104 H2R MY A 3 -0.536 7.416 -1.040 1.00 0.00 H +HETATM 105 H2S MY A 3 -0.737 6.086 -2.107 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -0.377 4.873 -4.423 1.00 0.00 C -HETATM 108 H16R PA B 1 -1.242 5.304 -4.869 1.00 0.00 H -HETATM 109 H16S PA B 1 -0.361 3.974 -4.993 1.00 0.00 H -HETATM 110 H16T PA B 1 0.542 5.331 -4.715 1.00 0.00 H -HETATM 111 C115 PA B 1 -0.640 4.746 -2.932 1.00 0.00 C -HETATM 112 H15R PA B 1 -0.881 5.734 -2.571 1.00 0.00 H -HETATM 113 H15S PA B 1 0.204 4.358 -2.445 1.00 0.00 H -HETATM 114 C114 PA B 1 -1.823 3.897 -2.444 1.00 0.00 C -HETATM 115 H14R PA B 1 -1.795 3.867 -1.317 1.00 0.00 H -HETATM 116 H14S PA B 1 -1.775 2.845 -2.804 1.00 0.00 H -HETATM 117 C113 PA B 1 -3.178 4.381 -2.947 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.338 4.324 -3.969 1.00 0.00 H -HETATM 119 H13S PA B 1 -3.404 5.470 -2.778 1.00 0.00 H -HETATM 120 C112 PA B 1 -4.407 3.799 -2.201 1.00 0.00 C -HETATM 121 H12R PA B 1 -5.215 4.461 -1.940 1.00 0.00 H -HETATM 122 H12S PA B 1 -4.001 3.342 -1.301 1.00 0.00 H -HETATM 123 C111 PA B 1 -5.036 2.726 -3.065 1.00 0.00 C -HETATM 124 H11R PA B 1 -5.377 3.187 -3.968 1.00 0.00 H -HETATM 125 H11S PA B 1 -5.965 2.332 -2.592 1.00 0.00 H -HETATM 126 C110 PA B 1 -4.106 1.514 -3.284 1.00 0.00 C -HETATM 127 H10R PA B 1 -3.543 1.274 -2.439 1.00 0.00 H -HETATM 128 H10S PA B 1 -3.469 1.808 -4.035 1.00 0.00 H -HETATM 129 C19 PA B 1 -4.673 0.183 -3.823 1.00 0.00 C -HETATM 130 H9R PA B 1 -4.922 0.085 -4.860 1.00 0.00 H -HETATM 131 H9S PA B 1 -5.510 -0.161 -3.243 1.00 0.00 H -HETATM 132 C18 PA B 1 -3.551 -0.806 -3.615 1.00 0.00 C -HETATM 133 H8R PA B 1 -3.946 -1.807 -3.867 1.00 0.00 H -HETATM 134 H8S PA B 1 -3.300 -0.917 -2.570 1.00 0.00 H -HETATM 135 C17 PA B 1 -2.341 -0.450 -4.476 1.00 0.00 C -HETATM 136 H7R PA B 1 -1.796 0.487 -4.153 1.00 0.00 H -HETATM 137 H7S PA B 1 -2.716 -0.148 -5.468 1.00 0.00 H -HETATM 138 C16 PA B 1 -1.399 -1.615 -4.602 1.00 0.00 C -HETATM 139 H6R PA B 1 -1.721 -2.429 -5.414 1.00 0.00 H -HETATM 140 H6S PA B 1 -1.614 -2.012 -3.557 1.00 0.00 H -HETATM 141 C15 PA B 1 0.039 -1.121 -4.872 1.00 0.00 C -HETATM 142 H5R PA B 1 0.602 -1.976 -4.898 1.00 0.00 H -HETATM 143 H5S PA B 1 0.427 -0.504 -4.048 1.00 0.00 H -HETATM 144 C14 PA B 1 0.405 -0.367 -6.171 1.00 0.00 C -HETATM 145 H4R PA B 1 -0.304 0.399 -6.445 1.00 0.00 H -HETATM 146 H4S PA B 1 0.451 -1.106 -6.975 1.00 0.00 H -HETATM 147 C13 PA B 1 1.727 0.394 -6.141 1.00 0.00 C -HETATM 148 H3R PA B 1 1.994 0.656 -7.210 1.00 0.00 H -HETATM 149 H3S PA B 1 2.446 -0.271 -5.585 1.00 0.00 H -HETATM 150 C12 PA B 1 1.621 1.674 -5.346 1.00 0.00 C -HETATM 151 H2R PA B 1 0.887 2.337 -5.824 1.00 0.00 H -HETATM 152 H2S PA B 1 1.074 1.425 -4.362 1.00 0.00 H -HETATM 153 C11 PGS B 2 2.965 2.326 -5.037 1.00 0.00 C -HETATM 154 O12 PGS B 2 4.011 1.816 -5.258 1.00 0.00 O -HETATM 155 O11 PGS B 2 2.837 3.610 -4.711 1.00 0.00 O -HETATM 156 C1 PGS B 2 3.874 4.209 -3.810 1.00 0.00 C -HETATM 157 HR PGS B 2 4.787 4.091 -4.313 1.00 0.00 H -HETATM 158 HS PGS B 2 3.596 5.248 -3.824 1.00 0.00 H -HETATM 159 C2 PGS B 2 3.959 3.503 -2.431 1.00 0.00 C -HETATM 160 HX PGS B 2 2.915 3.617 -1.975 1.00 0.00 H -HETATM 161 C3 PGS B 2 4.847 4.148 -1.394 1.00 0.00 C -HETATM 162 HA PGS B 2 5.441 3.453 -0.760 1.00 0.00 H -HETATM 163 HB PGS B 2 5.562 4.800 -1.924 1.00 0.00 H -HETATM 164 O31 PGS B 2 4.046 4.969 -0.472 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.453 4.239 0.878 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.349 3.194 0.309 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.239 1.743 0.581 1.00 0.00 C -HETATM 168 H1A PGS B 2 2.404 1.577 1.673 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.196 1.393 0.136 1.00 0.00 H -HETATM 170 C32 PGS B 2 1.009 0.984 0.083 1.00 0.00 C -HETATM 171 H2A PGS B 2 0.086 1.335 0.655 1.00 0.00 H -HETATM 172 O35 PGS B 2 1.019 -0.407 0.488 1.00 0.00 O -HETATM 173 HO5A PGS B 2 0.297 -0.888 0.064 1.00 0.00 H -HETATM 174 C33 PGS B 2 1.050 1.083 -1.441 1.00 0.00 C -HETATM 175 H3A PGS B 2 1.281 2.169 -1.712 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.775 0.470 -1.894 1.00 0.00 H -HETATM 177 O33 PGS B 2 2.698 5.130 1.783 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.532 3.426 1.435 1.00 0.00 O -HETATM 179 O21 PGS B 2 4.162 2.074 -2.365 1.00 0.00 O -HETATM 180 C21 PGS B 2 5.329 1.477 -2.698 1.00 0.00 C -HETATM 181 O22 PGS B 2 6.314 2.074 -3.018 1.00 0.00 O -HETATM 182 O36 PGS B 2 -0.186 0.700 -1.981 1.00 0.00 O -HETATM 183 HO6A PGS B 2 -0.569 -0.142 -1.672 1.00 0.00 H +HETATM 107 C116 PA B 1 -6.483 -4.252 1.805 1.00 0.00 C +HETATM 108 H16R PA B 1 -7.026 -4.234 2.702 1.00 0.00 H +HETATM 109 H16S PA B 1 -7.183 -4.183 0.950 1.00 0.00 H +HETATM 110 H16T PA B 1 -5.881 -3.325 1.723 1.00 0.00 H +HETATM 111 C115 PA B 1 -5.602 -5.527 1.621 1.00 0.00 C +HETATM 112 H15R PA B 1 -5.054 -5.504 0.630 1.00 0.00 H +HETATM 113 H15S PA B 1 -6.166 -6.500 1.650 1.00 0.00 H +HETATM 114 C114 PA B 1 -4.556 -5.641 2.701 1.00 0.00 C +HETATM 115 H14R PA B 1 -5.053 -5.634 3.682 1.00 0.00 H +HETATM 116 H14S PA B 1 -4.040 -4.718 2.769 1.00 0.00 H +HETATM 117 C113 PA B 1 -3.810 -6.969 2.585 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.503 -7.104 1.576 1.00 0.00 H +HETATM 119 H13S PA B 1 -4.527 -7.759 2.846 1.00 0.00 H +HETATM 120 C112 PA B 1 -2.553 -7.169 3.553 1.00 0.00 C +HETATM 121 H12R PA B 1 -2.096 -8.143 3.458 1.00 0.00 H +HETATM 122 H12S PA B 1 -2.928 -7.056 4.639 1.00 0.00 H +HETATM 123 C111 PA B 1 -1.492 -6.137 3.347 1.00 0.00 C +HETATM 124 H11R PA B 1 -1.905 -5.098 3.367 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.111 -6.258 2.299 1.00 0.00 H +HETATM 126 C110 PA B 1 -0.402 -6.266 4.440 1.00 0.00 C +HETATM 127 H10R PA B 1 -0.077 -7.269 4.614 1.00 0.00 H +HETATM 128 H10S PA B 1 -0.816 -5.982 5.380 1.00 0.00 H +HETATM 129 C19 PA B 1 0.920 -5.437 4.146 1.00 0.00 C +HETATM 130 H9R PA B 1 1.651 -5.834 4.835 1.00 0.00 H +HETATM 131 H9S PA B 1 0.808 -4.404 4.442 1.00 0.00 H +HETATM 132 C18 PA B 1 1.524 -5.562 2.691 1.00 0.00 C +HETATM 133 H8R PA B 1 0.778 -5.307 1.922 1.00 0.00 H +HETATM 134 H8S PA B 1 1.894 -6.590 2.492 1.00 0.00 H +HETATM 135 C17 PA B 1 2.744 -4.622 2.483 1.00 0.00 C +HETATM 136 H7R PA B 1 3.547 -4.840 3.134 1.00 0.00 H +HETATM 137 H7S PA B 1 2.434 -3.681 2.948 1.00 0.00 H +HETATM 138 C16 PA B 1 3.188 -4.339 1.025 1.00 0.00 C +HETATM 139 H6R PA B 1 4.087 -3.752 1.260 1.00 0.00 H +HETATM 140 H6S PA B 1 2.450 -3.722 0.563 1.00 0.00 H +HETATM 141 C15 PA B 1 3.514 -5.611 0.212 1.00 0.00 C +HETATM 142 H5R PA B 1 2.722 -6.334 0.298 1.00 0.00 H +HETATM 143 H5S PA B 1 4.400 -6.055 0.730 1.00 0.00 H +HETATM 144 C14 PA B 1 3.578 -5.281 -1.319 1.00 0.00 C +HETATM 145 H4R PA B 1 3.782 -6.094 -2.070 1.00 0.00 H +HETATM 146 H4S PA B 1 4.396 -4.467 -1.408 1.00 0.00 H +HETATM 147 C13 PA B 1 2.302 -4.649 -1.871 1.00 0.00 C +HETATM 148 H3R PA B 1 1.569 -5.486 -1.814 1.00 0.00 H +HETATM 149 H3S PA B 1 1.873 -3.841 -1.236 1.00 0.00 H +HETATM 150 C12 PA B 1 2.447 -4.236 -3.326 1.00 0.00 C +HETATM 151 H2R PA B 1 3.136 -3.338 -3.300 1.00 0.00 H +HETATM 152 H2S PA B 1 3.041 -4.987 -3.833 1.00 0.00 H +HETATM 153 C11 PGS B 2 1.177 -3.888 -4.016 1.00 0.00 C +HETATM 154 O12 PGS B 2 0.162 -3.651 -3.367 1.00 0.00 O +HETATM 155 O11 PGS B 2 1.146 -3.952 -5.349 1.00 0.00 O +HETATM 156 C1 PGS B 2 0.053 -3.276 -6.052 1.00 0.00 C +HETATM 157 HR PGS B 2 -0.856 -3.279 -5.459 1.00 0.00 H +HETATM 158 HS PGS B 2 -0.096 -3.701 -6.984 1.00 0.00 H +HETATM 159 C2 PGS B 2 0.295 -1.746 -6.126 1.00 0.00 C +HETATM 160 HX PGS B 2 0.295 -1.210 -5.197 1.00 0.00 H +HETATM 161 C3 PGS B 2 1.682 -1.295 -6.743 1.00 0.00 C +HETATM 162 HA PGS B 2 1.747 -0.248 -7.135 1.00 0.00 H +HETATM 163 HB PGS B 2 1.814 -2.045 -7.532 1.00 0.00 H +HETATM 164 O31 PGS B 2 2.863 -1.573 -5.964 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.459 -0.493 -4.894 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.290 -0.365 -3.871 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.464 0.305 -2.573 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.469 0.608 -2.318 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.079 1.218 -2.768 1.00 0.00 H +HETATM 170 C32 PGS B 2 3.048 -0.738 -1.584 1.00 0.00 C +HETATM 171 H2A PGS B 2 2.850 -1.779 -1.964 1.00 0.00 H +HETATM 172 O35 PGS B 2 4.452 -0.535 -1.655 1.00 0.00 O +HETATM 173 HO5A PGS B 2 4.627 -0.651 -2.635 1.00 0.00 H +HETATM 174 C33 PGS B 2 2.551 -0.525 -0.172 1.00 0.00 C +HETATM 175 H3A PGS B 2 2.637 0.546 -0.009 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.513 -0.793 -0.068 1.00 0.00 H +HETATM 177 O33 PGS B 2 3.571 0.811 -5.570 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.586 -1.173 -4.249 1.00 0.00 O +HETATM 179 O21 PGS B 2 -0.849 -1.021 -6.813 1.00 0.00 O +HETATM 180 C21 PGS B 2 -0.867 0.352 -7.008 1.00 0.00 C +HETATM 181 O22 PGS B 2 -1.144 0.799 -8.083 1.00 0.00 O +HETATM 182 O36 PGS B 2 3.437 -1.190 0.710 1.00 0.00 O +HETATM 183 HO6A PGS B 2 4.338 -0.953 0.356 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 8.488 3.538 1.168 1.00 0.00 C -HETATM 186 H18R ST C 1 8.827 3.843 0.190 1.00 0.00 H -HETATM 187 H18S ST C 1 9.240 3.630 2.025 1.00 0.00 H -HETATM 188 H18T ST C 1 7.591 4.179 1.371 1.00 0.00 H -HETATM 189 C117 ST C 1 7.932 2.067 1.138 1.00 0.00 C -HETATM 190 H17R ST C 1 8.610 1.290 0.768 1.00 0.00 H -HETATM 191 H17S ST C 1 7.135 2.149 0.367 1.00 0.00 H -HETATM 192 C116 ST C 1 7.327 1.539 2.408 1.00 0.00 C -HETATM 193 H16R ST C 1 6.348 2.108 2.474 1.00 0.00 H -HETATM 194 H16S ST C 1 7.899 1.815 3.327 1.00 0.00 H -HETATM 195 C115 ST C 1 6.920 0.069 2.263 1.00 0.00 C -HETATM 196 H15R ST C 1 6.356 -0.141 3.148 1.00 0.00 H -HETATM 197 H15S ST C 1 7.836 -0.529 2.183 1.00 0.00 H -HETATM 198 C114 ST C 1 5.922 -0.091 1.123 1.00 0.00 C -HETATM 199 H14R ST C 1 6.347 0.043 0.200 1.00 0.00 H -HETATM 200 H14S ST C 1 5.176 0.724 1.232 1.00 0.00 H -HETATM 201 C113 ST C 1 5.112 -1.336 1.051 1.00 0.00 C -HETATM 202 H13R ST C 1 4.774 -1.547 2.069 1.00 0.00 H -HETATM 203 H13S ST C 1 4.208 -1.386 0.489 1.00 0.00 H -HETATM 204 C112 ST C 1 5.949 -2.469 0.509 1.00 0.00 C -HETATM 205 H12R ST C 1 6.968 -2.347 0.535 1.00 0.00 H -HETATM 206 H12S ST C 1 5.834 -2.450 -0.594 1.00 0.00 H -HETATM 207 C111 ST C 1 5.529 -3.810 1.113 1.00 0.00 C -HETATM 208 H11R ST C 1 5.813 -3.789 2.136 1.00 0.00 H -HETATM 209 H11S ST C 1 6.268 -4.569 0.695 1.00 0.00 H -HETATM 210 C110 ST C 1 4.129 -4.227 0.946 1.00 0.00 C -HETATM 211 H10R ST C 1 3.431 -3.507 1.421 1.00 0.00 H -HETATM 212 H10S ST C 1 3.891 -5.086 1.570 1.00 0.00 H -HETATM 213 C19 ST C 1 3.575 -4.548 -0.387 1.00 0.00 C -HETATM 214 H9R ST C 1 2.764 -5.353 -0.265 1.00 0.00 H -HETATM 215 H9S ST C 1 4.356 -5.135 -0.982 1.00 0.00 H -HETATM 216 C18 ST C 1 3.078 -3.267 -1.079 1.00 0.00 C -HETATM 217 H8R ST C 1 3.923 -2.688 -1.443 1.00 0.00 H -HETATM 218 H8S ST C 1 2.504 -2.612 -0.403 1.00 0.00 H -HETATM 219 C17 ST C 1 2.115 -3.527 -2.164 1.00 0.00 C -HETATM 220 H7R ST C 1 1.519 -2.616 -2.326 1.00 0.00 H -HETATM 221 H7S ST C 1 1.547 -4.402 -1.812 1.00 0.00 H -HETATM 222 C16 ST C 1 2.900 -3.742 -3.445 1.00 0.00 C -HETATM 223 H6R ST C 1 2.145 -4.114 -4.210 1.00 0.00 H -HETATM 224 H6S ST C 1 3.552 -4.578 -3.321 1.00 0.00 H -HETATM 225 C15 ST C 1 3.570 -2.446 -3.978 1.00 0.00 C -HETATM 226 H5R ST C 1 2.955 -1.592 -3.587 1.00 0.00 H -HETATM 227 H5S ST C 1 3.367 -2.539 -5.086 1.00 0.00 H -HETATM 228 C14 ST C 1 5.067 -2.206 -3.697 1.00 0.00 C -HETATM 229 H4R ST C 1 5.722 -2.779 -4.346 1.00 0.00 H -HETATM 230 H4S ST C 1 5.321 -2.531 -2.689 1.00 0.00 H -HETATM 231 C13 ST C 1 5.620 -0.837 -3.767 1.00 0.00 C -HETATM 232 H3R ST C 1 5.284 -0.277 -4.660 1.00 0.00 H -HETATM 233 H3S ST C 1 6.737 -0.894 -3.887 1.00 0.00 H -HETATM 234 C12 ST C 1 5.307 -0.014 -2.484 1.00 0.00 C -HETATM 235 H2R ST C 1 4.318 -0.199 -2.105 1.00 0.00 H -HETATM 236 H2S ST C 1 6.049 -0.285 -1.768 1.00 0.00 H +HETATM 185 C118 ST C 1 2.789 4.290 4.233 1.00 0.00 C +HETATM 186 H18R ST C 1 3.500 5.154 4.385 1.00 0.00 H +HETATM 187 H18S ST C 1 2.801 3.585 5.072 1.00 0.00 H +HETATM 188 H18T ST C 1 1.769 4.694 4.194 1.00 0.00 H +HETATM 189 C117 ST C 1 3.142 3.463 2.991 1.00 0.00 C +HETATM 190 H17R ST C 1 3.472 4.235 2.279 1.00 0.00 H +HETATM 191 H17S ST C 1 2.304 2.916 2.582 1.00 0.00 H +HETATM 192 C116 ST C 1 4.331 2.448 3.382 1.00 0.00 C +HETATM 193 H16R ST C 1 4.035 1.966 4.333 1.00 0.00 H +HETATM 194 H16S ST C 1 5.288 2.923 3.429 1.00 0.00 H +HETATM 195 C115 ST C 1 4.571 1.390 2.318 1.00 0.00 C +HETATM 196 H15R ST C 1 3.589 0.970 2.004 1.00 0.00 H +HETATM 197 H15S ST C 1 5.078 0.591 2.834 1.00 0.00 H +HETATM 198 C114 ST C 1 5.536 1.690 1.142 1.00 0.00 C +HETATM 199 H14R ST C 1 5.827 0.758 0.641 1.00 0.00 H +HETATM 200 H14S ST C 1 6.452 2.153 1.537 1.00 0.00 H +HETATM 201 C113 ST C 1 4.878 2.543 0.024 1.00 0.00 C +HETATM 202 H13R ST C 1 4.569 3.486 0.521 1.00 0.00 H +HETATM 203 H13S ST C 1 4.027 2.093 -0.427 1.00 0.00 H +HETATM 204 C112 ST C 1 5.839 2.793 -1.083 1.00 0.00 C +HETATM 205 H12R ST C 1 6.479 1.913 -1.343 1.00 0.00 H +HETATM 206 H12S ST C 1 6.640 3.613 -0.790 1.00 0.00 H +HETATM 207 C111 ST C 1 5.173 3.371 -2.369 1.00 0.00 C +HETATM 208 H11R ST C 1 4.525 2.602 -2.713 1.00 0.00 H +HETATM 209 H11S ST C 1 6.006 3.489 -3.108 1.00 0.00 H +HETATM 210 C110 ST C 1 4.365 4.678 -2.106 1.00 0.00 C +HETATM 211 H10R ST C 1 4.808 5.212 -1.325 1.00 0.00 H +HETATM 212 H10S ST C 1 3.375 4.453 -1.715 1.00 0.00 H +HETATM 213 C19 ST C 1 4.293 5.501 -3.305 1.00 0.00 C +HETATM 214 H9R ST C 1 5.332 5.644 -3.626 1.00 0.00 H +HETATM 215 H9S ST C 1 3.963 6.493 -3.118 1.00 0.00 H +HETATM 216 C18 ST C 1 3.621 5.046 -4.671 1.00 0.00 C +HETATM 217 H8R ST C 1 4.103 4.167 -4.985 1.00 0.00 H +HETATM 218 H8S ST C 1 3.881 5.874 -5.287 1.00 0.00 H +HETATM 219 C17 ST C 1 2.107 4.982 -4.528 1.00 0.00 C +HETATM 220 H7R ST C 1 1.862 5.659 -3.689 1.00 0.00 H +HETATM 221 H7S ST C 1 1.565 5.262 -5.396 1.00 0.00 H +HETATM 222 C16 ST C 1 1.680 3.570 -4.101 1.00 0.00 C +HETATM 223 H6R ST C 1 2.253 3.148 -3.223 1.00 0.00 H +HETATM 224 H6S ST C 1 1.918 2.876 -4.901 1.00 0.00 H +HETATM 225 C15 ST C 1 0.188 3.448 -3.743 1.00 0.00 C +HETATM 226 H5R ST C 1 -0.048 4.199 -3.009 1.00 0.00 H +HETATM 227 H5S ST C 1 0.066 2.429 -3.319 1.00 0.00 H +HETATM 228 C14 ST C 1 -0.804 3.595 -4.909 1.00 0.00 C +HETATM 229 H4R ST C 1 -0.786 4.684 -5.182 1.00 0.00 H +HETATM 230 H4S ST C 1 -1.807 3.358 -4.518 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.554 2.730 -6.185 1.00 0.00 C +HETATM 232 H3R ST C 1 0.359 3.048 -6.540 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.379 3.041 -6.897 1.00 0.00 H +HETATM 234 C12 ST C 1 -0.561 1.204 -5.816 1.00 0.00 C +HETATM 235 H2R ST C 1 -1.308 1.046 -5.048 1.00 0.00 H +HETATM 236 H2S ST C 1 0.418 0.874 -5.343 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 4 -HETATM 1 H12T LAL A 1 3.946 1.107 7.245 1.00 0.00 H -HETATM 2 C112 LAL A 1 4.358 1.314 6.274 1.00 0.00 C -HETATM 3 H12R LAL A 1 5.333 0.758 6.086 1.00 0.00 H -HETATM 4 H12S LAL A 1 4.569 2.361 6.038 1.00 0.00 H -HETATM 5 C111 LAL A 1 3.278 0.948 5.235 1.00 0.00 C -HETATM 6 H11R LAL A 1 3.572 1.044 4.247 1.00 0.00 H -HETATM 7 H11S LAL A 1 2.422 1.635 5.374 1.00 0.00 H -HETATM 8 C110 LAL A 1 2.762 -0.508 5.392 1.00 0.00 C -HETATM 9 H10R LAL A 1 1.904 -0.478 6.234 1.00 0.00 H -HETATM 10 H10S LAL A 1 3.542 -1.258 5.691 1.00 0.00 H -HETATM 11 C19 LAL A 1 1.979 -1.025 4.144 1.00 0.00 C -HETATM 12 H9R LAL A 1 2.594 -0.723 3.335 1.00 0.00 H -HETATM 13 H9S LAL A 1 0.963 -0.619 3.998 1.00 0.00 H -HETATM 14 C18 LAL A 1 1.743 -2.560 4.146 1.00 0.00 C -HETATM 15 H8R LAL A 1 1.240 -2.863 5.027 1.00 0.00 H -HETATM 16 H8S LAL A 1 2.663 -3.179 4.088 1.00 0.00 H -HETATM 17 C17 LAL A 1 0.843 -2.982 3.039 1.00 0.00 C -HETATM 18 H7R LAL A 1 1.361 -2.565 2.112 1.00 0.00 H -HETATM 19 H7S LAL A 1 -0.050 -2.370 3.135 1.00 0.00 H -HETATM 20 C16 LAL A 1 0.450 -4.442 2.875 1.00 0.00 C -HETATM 21 H6R LAL A 1 -0.019 -4.824 3.844 1.00 0.00 H -HETATM 22 H6S LAL A 1 1.351 -4.987 2.710 1.00 0.00 H -HETATM 23 C15 LAL A 1 -0.547 -4.801 1.808 1.00 0.00 C -HETATM 24 H5R LAL A 1 -1.460 -4.289 2.063 1.00 0.00 H -HETATM 25 H5S LAL A 1 -0.907 -5.801 1.926 1.00 0.00 H -HETATM 26 C14 LAL A 1 -0.359 -4.531 0.326 1.00 0.00 C -HETATM 27 H4R LAL A 1 0.151 -5.430 -0.147 1.00 0.00 H -HETATM 28 H4S LAL A 1 0.346 -3.662 0.212 1.00 0.00 H -HETATM 29 C13 LAL A 1 -1.527 -4.193 -0.637 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.193 -5.072 -0.811 1.00 0.00 H -HETATM 31 H3S LAL A 1 -1.146 -3.795 -1.609 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.483 -3.043 -0.124 1.00 0.00 C -HETATM 33 H2R LAL A 1 -2.879 -3.224 0.870 1.00 0.00 H -HETATM 34 H2S LAL A 1 -3.273 -2.877 -0.829 1.00 0.00 H -HETATM 35 C11 PGR A 2 -1.882 -1.683 -0.021 1.00 0.00 C -HETATM 36 O12 PGR A 2 -0.909 -1.342 -0.682 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.501 -0.911 0.918 1.00 0.00 O -HETATM 38 C1 PGR A 2 -2.243 0.521 0.893 1.00 0.00 C -HETATM 39 HR PGR A 2 -2.311 0.797 -0.145 1.00 0.00 H -HETATM 40 HS PGR A 2 -1.225 0.728 1.317 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.316 1.330 1.668 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.325 0.959 2.637 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.765 1.228 1.117 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.000 2.088 0.552 1.00 0.00 H -HETATM 45 HB PGR A 2 -5.390 1.095 1.968 1.00 0.00 H -HETATM 46 O31 PGR A 2 -4.909 0.075 0.232 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.363 -0.476 -0.102 1.00 0.00 P -HETATM 48 O32 PGR A 2 -6.788 -1.087 1.338 1.00 0.00 O -HETATM 49 C31 PGR A 2 -6.156 -2.282 1.899 1.00 0.00 C -HETATM 50 H1A PGR A 2 -6.431 -2.174 2.918 1.00 0.00 H -HETATM 51 H1B PGR A 2 -5.116 -2.110 1.661 1.00 0.00 H -HETATM 52 C32 PGR A 2 -6.821 -3.597 1.305 1.00 0.00 C -HETATM 53 H2A PGR A 2 -7.717 -3.316 0.823 1.00 0.00 H -HETATM 54 O35 PGR A 2 -7.261 -4.429 2.409 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -6.489 -4.690 2.890 1.00 0.00 H -HETATM 56 C33 PGR A 2 -5.917 -4.450 0.369 1.00 0.00 C -HETATM 57 H3A PGR A 2 -6.490 -5.383 0.190 1.00 0.00 H -HETATM 58 H3B PGR A 2 -5.743 -3.954 -0.613 1.00 0.00 H -HETATM 59 O33 PGR A 2 -6.290 -1.704 -0.984 1.00 0.00 O -HETATM 60 O34 PGR A 2 -7.327 0.565 -0.504 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.780 2.674 1.623 1.00 0.00 O -HETATM 62 C21 PGR A 2 -3.316 3.549 2.551 1.00 0.00 C -HETATM 63 O22 PGR A 2 -3.976 3.200 3.479 1.00 0.00 O -HETATM 64 O36 PGR A 2 -4.649 -4.871 0.930 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -3.972 -4.293 0.488 1.00 0.00 H -HETATM 66 H14T MY A 3 -2.539 -5.271 4.453 1.00 0.00 H -HETATM 67 C114 MY A 3 -3.461 -4.910 4.967 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.250 -4.948 6.040 1.00 0.00 H -HETATM 69 H14S MY A 3 -4.313 -5.534 4.736 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.842 -3.490 4.504 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.883 -3.329 4.644 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.560 -3.350 3.474 1.00 0.00 H -HETATM 73 C112 MY A 3 -3.174 -2.322 5.208 1.00 0.00 C -HETATM 74 H12R MY A 3 -2.057 -2.416 4.952 1.00 0.00 H -HETATM 75 H12S MY A 3 -3.388 -2.494 6.223 1.00 0.00 H -HETATM 76 C111 MY A 3 -3.781 -1.006 4.708 1.00 0.00 C -HETATM 77 H11R MY A 3 -4.887 -0.969 5.009 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.707 -0.884 3.646 1.00 0.00 H -HETATM 79 C110 MY A 3 -2.931 0.221 5.363 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.953 0.219 6.442 1.00 0.00 H -HETATM 81 H10S MY A 3 -3.523 1.059 5.028 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.519 0.352 4.767 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.617 0.286 3.714 1.00 0.00 H -HETATM 84 H9S MY A 3 -0.988 -0.511 5.025 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.630 1.538 5.086 1.00 0.00 C -HETATM 86 H8R MY A 3 0.092 1.290 5.758 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.387 2.219 5.540 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.034 2.128 3.778 1.00 0.00 C -HETATM 89 H7R MY A 3 -0.794 2.330 3.013 1.00 0.00 H -HETATM 90 H7S MY A 3 0.577 1.310 3.360 1.00 0.00 H -HETATM 91 C16 MY A 3 0.793 3.397 3.937 1.00 0.00 C -HETATM 92 H6R MY A 3 1.658 3.349 3.222 1.00 0.00 H -HETATM 93 H6S MY A 3 1.028 3.592 4.960 1.00 0.00 H -HETATM 94 C15 MY A 3 -0.047 4.618 3.472 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.255 4.503 2.402 1.00 0.00 H -HETATM 96 H5S MY A 3 0.505 5.632 3.494 1.00 0.00 H -HETATM 97 C14 MY A 3 -1.346 4.870 4.329 1.00 0.00 C -HETATM 98 H4R MY A 3 -1.050 5.265 5.341 1.00 0.00 H -HETATM 99 H4S MY A 3 -1.949 3.943 4.526 1.00 0.00 H -HETATM 100 C13 MY A 3 -2.463 5.667 3.613 1.00 0.00 C -HETATM 101 H3R MY A 3 -2.071 6.627 3.417 1.00 0.00 H -HETATM 102 H3S MY A 3 -3.373 5.779 4.231 1.00 0.00 H -HETATM 103 C12 MY A 3 -2.943 5.004 2.310 1.00 0.00 C -HETATM 104 H2R MY A 3 -3.712 5.600 1.881 1.00 0.00 H -HETATM 105 H2S MY A 3 -2.182 4.984 1.586 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.691 0.170 5.928 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.200 -0.606 5.344 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.189 -1.496 5.996 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.922 -0.758 4.486 1.00 0.00 H +HETATM 5 C111 LAL A 1 1.801 -0.183 4.824 1.00 0.00 C +HETATM 6 H11R LAL A 1 1.833 0.711 4.112 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.172 0.095 5.654 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.243 -1.408 4.177 1.00 0.00 C +HETATM 9 H10R LAL A 1 0.756 -1.864 5.018 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.069 -2.072 3.808 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.216 -1.088 3.088 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.745 -0.348 2.465 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.551 -0.576 3.585 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.298 -2.345 2.274 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.662 -3.084 2.966 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.555 -2.733 1.686 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.455 -2.086 1.346 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.952 -1.261 0.757 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.307 -1.704 1.917 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.799 -3.351 0.556 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.013 -4.172 1.296 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.887 -3.641 0.112 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.749 -3.142 -0.610 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.771 -3.059 -0.313 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.832 -4.094 -1.060 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.322 -2.051 -1.611 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.443 -2.492 -2.552 1.00 0.00 H +HETATM 28 H4S LAL A 1 -1.248 -1.998 -1.633 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.838 -0.619 -1.421 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.903 -0.384 -0.393 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.894 -0.523 -1.646 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.082 0.352 -2.325 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.795 -0.124 -3.248 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.139 0.636 -1.784 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.875 1.633 -2.629 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.536 1.777 -3.666 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.708 2.535 -1.661 1.00 0.00 O +HETATM 38 C1 PGR A 2 -3.748 3.480 -1.537 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.582 2.941 -1.255 1.00 0.00 H +HETATM 40 HS PGR A 2 -3.894 3.955 -2.536 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.469 4.509 -0.428 1.00 0.00 C +HETATM 42 HX PGR A 2 -2.844 4.045 0.351 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.781 5.112 0.156 1.00 0.00 C +HETATM 44 HA PGR A 2 -5.195 5.848 -0.535 1.00 0.00 H +HETATM 45 HB PGR A 2 -4.602 5.640 1.142 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.856 4.121 0.357 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.172 3.527 1.838 1.00 0.00 P +HETATM 48 O32 PGR A 2 -4.971 2.409 2.105 1.00 0.00 O +HETATM 49 C31 PGR A 2 -4.812 1.135 1.269 1.00 0.00 C +HETATM 50 H1A PGR A 2 -3.749 0.724 1.388 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.991 1.415 0.222 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.854 0.112 1.729 1.00 0.00 C +HETATM 53 H2A PGR A 2 -6.307 0.527 2.638 1.00 0.00 H +HETATM 54 O35 PGR A 2 -5.129 -0.992 2.202 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.240 -1.539 1.386 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.870 -0.310 0.559 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.738 -0.744 1.080 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.233 0.526 -0.050 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.435 2.823 1.761 1.00 0.00 O +HETATM 60 O34 PGR A 2 -5.928 4.546 2.878 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.600 5.542 -1.030 1.00 0.00 O +HETATM 62 C21 PGR A 2 -1.553 6.030 -0.301 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.559 6.167 0.890 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.258 -1.262 -0.400 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.887 -1.629 -1.088 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.561 -2.880 5.007 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.552 -2.716 5.311 1.00 0.00 C +HETATM 68 H14R MY A 3 -2.763 -3.112 6.280 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.184 -3.305 4.608 1.00 0.00 H +HETATM 70 C113 MY A 3 -2.927 -1.233 5.106 1.00 0.00 C +HETATM 71 H13R MY A 3 -3.992 -1.219 5.191 1.00 0.00 H +HETATM 72 H13S MY A 3 -2.685 -0.932 4.069 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.115 -0.320 6.060 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.044 -0.505 5.964 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.355 -0.550 7.114 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.464 1.149 5.769 1.00 0.00 C +HETATM 77 H11R MY A 3 -2.189 1.772 6.659 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.516 1.312 5.662 1.00 0.00 H +HETATM 79 C110 MY A 3 -1.751 1.610 4.489 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.318 1.050 3.738 1.00 0.00 H +HETATM 81 H10S MY A 3 -0.630 1.466 4.625 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.883 2.996 3.913 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.636 3.738 4.710 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.845 3.302 3.552 1.00 0.00 H +HETATM 85 C18 MY A 3 -1.021 3.192 2.688 1.00 0.00 C +HETATM 86 H8R MY A 3 -0.007 3.141 2.986 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.175 4.187 2.240 1.00 0.00 H +HETATM 88 C17 MY A 3 -1.139 2.171 1.525 1.00 0.00 C +HETATM 89 H7R MY A 3 -2.071 2.414 0.994 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.239 1.136 1.889 1.00 0.00 H +HETATM 91 C16 MY A 3 0.105 2.091 0.619 1.00 0.00 C +HETATM 92 H6R MY A 3 0.107 1.167 0.126 1.00 0.00 H +HETATM 93 H6S MY A 3 0.910 1.933 1.256 1.00 0.00 H +HETATM 94 C15 MY A 3 0.470 3.270 -0.406 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.498 3.509 -0.889 1.00 0.00 H +HETATM 96 H5S MY A 3 1.132 2.939 -1.238 1.00 0.00 H +HETATM 97 C14 MY A 3 0.981 4.530 0.295 1.00 0.00 C +HETATM 98 H4R MY A 3 2.000 4.389 0.548 1.00 0.00 H +HETATM 99 H4S MY A 3 0.443 4.759 1.219 1.00 0.00 H +HETATM 100 C13 MY A 3 0.937 5.896 -0.461 1.00 0.00 C +HETATM 101 H3R MY A 3 1.727 6.025 -1.230 1.00 0.00 H +HETATM 102 H3S MY A 3 1.174 6.658 0.276 1.00 0.00 H +HETATM 103 C12 MY A 3 -0.334 6.222 -1.194 1.00 0.00 C +HETATM 104 H2R MY A 3 -0.380 7.250 -1.379 1.00 0.00 H +HETATM 105 H2S MY A 3 -0.428 5.577 -2.059 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 0.398 4.968 -3.302 1.00 0.00 C -HETATM 108 H16R PA B 1 -0.347 5.578 -3.914 1.00 0.00 H -HETATM 109 H16S PA B 1 0.398 4.008 -3.713 1.00 0.00 H -HETATM 110 H16T PA B 1 1.281 5.459 -3.585 1.00 0.00 H -HETATM 111 C115 PA B 1 0.174 5.002 -1.727 1.00 0.00 C -HETATM 112 H15R PA B 1 0.308 6.000 -1.317 1.00 0.00 H -HETATM 113 H15S PA B 1 0.998 4.377 -1.350 1.00 0.00 H -HETATM 114 C114 PA B 1 -1.175 4.399 -1.253 1.00 0.00 C -HETATM 115 H14R PA B 1 -0.985 4.208 -0.206 1.00 0.00 H -HETATM 116 H14S PA B 1 -1.293 3.358 -1.694 1.00 0.00 H -HETATM 117 C113 PA B 1 -2.425 5.262 -1.453 1.00 0.00 C -HETATM 118 H13R PA B 1 -2.556 5.582 -2.528 1.00 0.00 H -HETATM 119 H13S PA B 1 -2.344 6.183 -0.855 1.00 0.00 H -HETATM 120 C112 PA B 1 -3.735 4.511 -1.102 1.00 0.00 C -HETATM 121 H12R PA B 1 -4.419 5.178 -0.710 1.00 0.00 H -HETATM 122 H12S PA B 1 -3.518 3.808 -0.374 1.00 0.00 H -HETATM 123 C111 PA B 1 -4.410 3.760 -2.200 1.00 0.00 C -HETATM 124 H11R PA B 1 -4.628 4.305 -3.146 1.00 0.00 H -HETATM 125 H11S PA B 1 -5.354 3.420 -1.824 1.00 0.00 H -HETATM 126 C110 PA B 1 -3.614 2.536 -2.671 1.00 0.00 C -HETATM 127 H10R PA B 1 -3.024 2.069 -1.810 1.00 0.00 H -HETATM 128 H10S PA B 1 -2.910 2.902 -3.386 1.00 0.00 H -HETATM 129 C19 PA B 1 -4.524 1.378 -3.267 1.00 0.00 C -HETATM 130 H9R PA B 1 -5.066 1.769 -4.135 1.00 0.00 H -HETATM 131 H9S PA B 1 -5.414 1.239 -2.575 1.00 0.00 H -HETATM 132 C18 PA B 1 -3.884 0.010 -3.414 1.00 0.00 C -HETATM 133 H8R PA B 1 -4.699 -0.666 -3.709 1.00 0.00 H -HETATM 134 H8S PA B 1 -3.662 -0.450 -2.403 1.00 0.00 H -HETATM 135 C17 PA B 1 -2.578 -0.021 -4.322 1.00 0.00 C -HETATM 136 H7R PA B 1 -1.913 0.846 -4.041 1.00 0.00 H -HETATM 137 H7S PA B 1 -2.909 0.126 -5.321 1.00 0.00 H -HETATM 138 C16 PA B 1 -1.915 -1.411 -4.210 1.00 0.00 C -HETATM 139 H6R PA B 1 -2.412 -2.239 -4.803 1.00 0.00 H -HETATM 140 H6S PA B 1 -2.078 -1.644 -3.078 1.00 0.00 H -HETATM 141 C15 PA B 1 -0.396 -1.290 -4.497 1.00 0.00 C -HETATM 142 H5R PA B 1 0.129 -2.255 -4.340 1.00 0.00 H -HETATM 143 H5S PA B 1 -0.238 -0.710 -3.566 1.00 0.00 H -HETATM 144 C14 PA B 1 0.045 -0.675 -5.850 1.00 0.00 C -HETATM 145 H4R PA B 1 -0.730 -0.034 -6.226 1.00 0.00 H -HETATM 146 H4S PA B 1 0.083 -1.561 -6.437 1.00 0.00 H -HETATM 147 C13 PA B 1 1.468 0.008 -5.868 1.00 0.00 C -HETATM 148 H3R PA B 1 1.866 0.134 -6.970 1.00 0.00 H -HETATM 149 H3S PA B 1 2.191 -0.691 -5.462 1.00 0.00 H -HETATM 150 C12 PA B 1 1.502 1.350 -5.136 1.00 0.00 C -HETATM 151 H2R PA B 1 0.878 2.026 -5.775 1.00 0.00 H -HETATM 152 H2S PA B 1 0.958 1.306 -4.209 1.00 0.00 H -HETATM 153 C11 PGS B 2 2.856 1.832 -4.820 1.00 0.00 C -HETATM 154 O12 PGS B 2 3.868 1.149 -4.994 1.00 0.00 O -HETATM 155 O11 PGS B 2 2.890 3.145 -4.326 1.00 0.00 O -HETATM 156 C1 PGS B 2 4.074 3.543 -3.502 1.00 0.00 C -HETATM 157 HR PGS B 2 4.970 3.257 -4.050 1.00 0.00 H -HETATM 158 HS PGS B 2 3.893 4.604 -3.433 1.00 0.00 H -HETATM 159 C2 PGS B 2 3.969 3.035 -2.066 1.00 0.00 C -HETATM 160 HX PGS B 2 2.969 3.278 -1.775 1.00 0.00 H -HETATM 161 C3 PGS B 2 4.958 3.756 -1.132 1.00 0.00 C -HETATM 162 HA PGS B 2 5.328 3.000 -0.418 1.00 0.00 H -HETATM 163 HB PGS B 2 5.828 4.090 -1.655 1.00 0.00 H -HETATM 164 O31 PGS B 2 4.246 4.728 -0.330 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.474 4.174 1.008 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.380 3.165 0.553 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.503 1.760 0.810 1.00 0.00 C -HETATM 168 H1A PGS B 2 2.444 1.592 1.885 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.371 1.354 0.325 1.00 0.00 H -HETATM 170 C32 PGS B 2 1.199 1.203 0.214 1.00 0.00 C -HETATM 171 H2A PGS B 2 0.310 1.662 0.698 1.00 0.00 H -HETATM 172 O35 PGS B 2 1.206 -0.183 0.594 1.00 0.00 O -HETATM 173 HO5A PGS B 2 0.528 -0.654 0.056 1.00 0.00 H -HETATM 174 C33 PGS B 2 1.034 1.155 -1.298 1.00 0.00 C -HETATM 175 H3A PGS B 2 1.401 2.034 -1.783 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.626 0.296 -1.696 1.00 0.00 H -HETATM 177 O33 PGS B 2 2.601 5.212 1.522 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.496 3.477 1.819 1.00 0.00 O -HETATM 179 O21 PGS B 2 4.182 1.642 -2.038 1.00 0.00 O -HETATM 180 C21 PGS B 2 5.442 1.145 -2.294 1.00 0.00 C -HETATM 181 O22 PGS B 2 6.411 1.744 -2.667 1.00 0.00 O -HETATM 182 O36 PGS B 2 -0.307 1.122 -1.796 1.00 0.00 O -HETATM 183 HO6A PGS B 2 -0.760 0.258 -1.537 1.00 0.00 H +HETATM 107 C116 PA B 1 -6.671 -4.378 1.822 1.00 0.00 C +HETATM 108 H16R PA B 1 -7.094 -4.136 2.778 1.00 0.00 H +HETATM 109 H16S PA B 1 -7.425 -4.366 1.050 1.00 0.00 H +HETATM 110 H16T PA B 1 -5.885 -3.584 1.571 1.00 0.00 H +HETATM 111 C115 PA B 1 -6.076 -5.826 1.798 1.00 0.00 C +HETATM 112 H15R PA B 1 -5.809 -6.130 0.808 1.00 0.00 H +HETATM 113 H15S PA B 1 -6.744 -6.585 2.173 1.00 0.00 H +HETATM 114 C114 PA B 1 -4.772 -5.726 2.640 1.00 0.00 C +HETATM 115 H14R PA B 1 -5.011 -5.451 3.672 1.00 0.00 H +HETATM 116 H14S PA B 1 -4.099 -5.030 2.102 1.00 0.00 H +HETATM 117 C113 PA B 1 -4.132 -7.118 2.691 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.949 -7.620 1.726 1.00 0.00 H +HETATM 119 H13S PA B 1 -4.865 -7.853 3.110 1.00 0.00 H +HETATM 120 C112 PA B 1 -2.870 -7.107 3.659 1.00 0.00 C +HETATM 121 H12R PA B 1 -2.584 -8.094 3.980 1.00 0.00 H +HETATM 122 H12S PA B 1 -3.260 -6.760 4.611 1.00 0.00 H +HETATM 123 C111 PA B 1 -1.714 -6.212 3.395 1.00 0.00 C +HETATM 124 H11R PA B 1 -1.974 -5.149 3.568 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.405 -6.379 2.436 1.00 0.00 H +HETATM 126 C110 PA B 1 -0.527 -6.580 4.288 1.00 0.00 C +HETATM 127 H10R PA B 1 -0.225 -7.635 4.203 1.00 0.00 H +HETATM 128 H10S PA B 1 -0.762 -6.346 5.307 1.00 0.00 H +HETATM 129 C19 PA B 1 0.718 -5.751 3.971 1.00 0.00 C +HETATM 130 H9R PA B 1 1.502 -6.163 4.588 1.00 0.00 H +HETATM 131 H9S PA B 1 0.585 -4.764 4.325 1.00 0.00 H +HETATM 132 C18 PA B 1 1.290 -5.789 2.510 1.00 0.00 C +HETATM 133 H8R PA B 1 0.752 -5.181 1.782 1.00 0.00 H +HETATM 134 H8S PA B 1 1.148 -6.813 2.178 1.00 0.00 H +HETATM 135 C17 PA B 1 2.759 -5.393 2.506 1.00 0.00 C +HETATM 136 H7R PA B 1 3.285 -6.218 2.957 1.00 0.00 H +HETATM 137 H7S PA B 1 2.907 -4.490 3.056 1.00 0.00 H +HETATM 138 C16 PA B 1 3.369 -5.108 1.135 1.00 0.00 C +HETATM 139 H6R PA B 1 4.402 -4.625 1.314 1.00 0.00 H +HETATM 140 H6S PA B 1 2.767 -4.316 0.712 1.00 0.00 H +HETATM 141 C15 PA B 1 3.509 -6.157 0.024 1.00 0.00 C +HETATM 142 H5R PA B 1 2.752 -6.920 0.079 1.00 0.00 H +HETATM 143 H5S PA B 1 4.472 -6.643 0.311 1.00 0.00 H +HETATM 144 C14 PA B 1 3.628 -5.613 -1.386 1.00 0.00 C +HETATM 145 H4R PA B 1 3.935 -6.412 -2.014 1.00 0.00 H +HETATM 146 H4S PA B 1 4.357 -4.794 -1.548 1.00 0.00 H +HETATM 147 C13 PA B 1 2.377 -5.082 -1.965 1.00 0.00 C +HETATM 148 H3R PA B 1 1.575 -5.830 -1.962 1.00 0.00 H +HETATM 149 H3S PA B 1 2.081 -4.142 -1.422 1.00 0.00 H +HETATM 150 C12 PA B 1 2.483 -4.825 -3.485 1.00 0.00 C +HETATM 151 H2R PA B 1 3.388 -4.131 -3.626 1.00 0.00 H +HETATM 152 H2S PA B 1 2.726 -5.737 -4.055 1.00 0.00 H +HETATM 153 C11 PGS B 2 1.382 -3.970 -4.052 1.00 0.00 C +HETATM 154 O12 PGS B 2 0.603 -3.457 -3.272 1.00 0.00 O +HETATM 155 O11 PGS B 2 1.227 -4.147 -5.358 1.00 0.00 O +HETATM 156 C1 PGS B 2 0.124 -3.406 -5.850 1.00 0.00 C +HETATM 157 HR PGS B 2 -0.767 -3.706 -5.246 1.00 0.00 H +HETATM 158 HS PGS B 2 -0.038 -3.675 -6.884 1.00 0.00 H +HETATM 159 C2 PGS B 2 0.324 -1.867 -5.942 1.00 0.00 C +HETATM 160 HX PGS B 2 0.297 -1.328 -5.020 1.00 0.00 H +HETATM 161 C3 PGS B 2 1.683 -1.640 -6.657 1.00 0.00 C +HETATM 162 HA PGS B 2 1.749 -0.653 -7.195 1.00 0.00 H +HETATM 163 HB PGS B 2 1.903 -2.392 -7.432 1.00 0.00 H +HETATM 164 O31 PGS B 2 2.807 -1.766 -5.730 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.366 -0.491 -4.898 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.176 -0.274 -3.787 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.464 0.321 -2.501 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.548 0.835 -2.121 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.264 1.162 -2.619 1.00 0.00 H +HETATM 170 C32 PGS B 2 2.995 -0.817 -1.582 1.00 0.00 C +HETATM 171 H2A PGS B 2 2.500 -1.709 -1.955 1.00 0.00 H +HETATM 172 O35 PGS B 2 4.370 -0.789 -1.573 1.00 0.00 O +HETATM 173 HO5A PGS B 2 4.667 -0.844 -2.547 1.00 0.00 H +HETATM 174 C33 PGS B 2 2.296 -0.678 -0.159 1.00 0.00 C +HETATM 175 H3A PGS B 2 2.510 0.381 0.169 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.222 -0.825 -0.248 1.00 0.00 H +HETATM 177 O33 PGS B 2 3.460 0.665 -5.821 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.624 -0.873 -4.189 1.00 0.00 O +HETATM 179 O21 PGS B 2 -0.797 -1.271 -6.683 1.00 0.00 O +HETATM 180 C21 PGS B 2 -0.767 0.083 -7.067 1.00 0.00 C +HETATM 181 O22 PGS B 2 -0.891 0.411 -8.216 1.00 0.00 O +HETATM 182 O36 PGS B 2 2.915 -1.494 0.866 1.00 0.00 O +HETATM 183 HO6A PGS B 2 3.857 -1.466 0.645 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 8.186 3.079 0.665 1.00 0.00 C -HETATM 186 H18R ST C 1 8.457 3.313 -0.363 1.00 0.00 H -HETATM 187 H18S ST C 1 9.063 3.163 1.290 1.00 0.00 H -HETATM 188 H18T ST C 1 7.387 3.839 0.944 1.00 0.00 H -HETATM 189 C117 ST C 1 7.571 1.669 0.740 1.00 0.00 C -HETATM 190 H17R ST C 1 8.278 0.982 0.402 1.00 0.00 H -HETATM 191 H17S ST C 1 6.747 1.613 0.031 1.00 0.00 H -HETATM 192 C116 ST C 1 7.158 1.289 2.199 1.00 0.00 C -HETATM 193 H16R ST C 1 6.408 2.009 2.427 1.00 0.00 H -HETATM 194 H16S ST C 1 8.011 1.401 2.848 1.00 0.00 H -HETATM 195 C115 ST C 1 6.612 -0.192 2.366 1.00 0.00 C -HETATM 196 H15R ST C 1 6.583 -0.523 3.401 1.00 0.00 H -HETATM 197 H15S ST C 1 7.283 -0.793 1.824 1.00 0.00 H -HETATM 198 C114 ST C 1 5.207 -0.352 1.742 1.00 0.00 C -HETATM 199 H14R ST C 1 5.148 0.104 0.707 1.00 0.00 H -HETATM 200 H14S ST C 1 4.472 0.275 2.346 1.00 0.00 H -HETATM 201 C113 ST C 1 4.607 -1.792 1.760 1.00 0.00 C -HETATM 202 H13R ST C 1 4.414 -2.216 2.748 1.00 0.00 H -HETATM 203 H13S ST C 1 3.620 -1.692 1.281 1.00 0.00 H -HETATM 204 C112 ST C 1 5.442 -2.800 0.925 1.00 0.00 C -HETATM 205 H12R ST C 1 6.529 -2.749 1.197 1.00 0.00 H -HETATM 206 H12S ST C 1 5.378 -2.591 -0.158 1.00 0.00 H -HETATM 207 C111 ST C 1 4.929 -4.208 1.316 1.00 0.00 C -HETATM 208 H11R ST C 1 4.853 -4.351 2.419 1.00 0.00 H -HETATM 209 H11S ST C 1 5.476 -4.989 0.821 1.00 0.00 H -HETATM 210 C110 ST C 1 3.455 -4.446 0.896 1.00 0.00 C -HETATM 211 H10R ST C 1 2.853 -3.710 1.424 1.00 0.00 H -HETATM 212 H10S ST C 1 3.144 -5.427 1.145 1.00 0.00 H -HETATM 213 C19 ST C 1 3.133 -4.372 -0.618 1.00 0.00 C -HETATM 214 H9R ST C 1 2.364 -5.100 -0.900 1.00 0.00 H -HETATM 215 H9S ST C 1 4.016 -4.656 -1.175 1.00 0.00 H -HETATM 216 C18 ST C 1 2.687 -3.040 -1.166 1.00 0.00 C -HETATM 217 H8R ST C 1 3.399 -2.247 -1.199 1.00 0.00 H -HETATM 218 H8S ST C 1 2.007 -2.655 -0.419 1.00 0.00 H -HETATM 219 C17 ST C 1 1.876 -3.006 -2.471 1.00 0.00 C -HETATM 220 H7R ST C 1 1.400 -2.030 -2.659 1.00 0.00 H -HETATM 221 H7S ST C 1 1.052 -3.745 -2.327 1.00 0.00 H -HETATM 222 C16 ST C 1 2.694 -3.400 -3.705 1.00 0.00 C -HETATM 223 H6R ST C 1 1.977 -3.426 -4.466 1.00 0.00 H -HETATM 224 H6S ST C 1 3.154 -4.358 -3.657 1.00 0.00 H -HETATM 225 C15 ST C 1 3.733 -2.283 -4.077 1.00 0.00 C -HETATM 226 H5R ST C 1 3.331 -1.344 -3.713 1.00 0.00 H -HETATM 227 H5S ST C 1 3.915 -2.211 -5.137 1.00 0.00 H -HETATM 228 C14 ST C 1 5.182 -2.475 -3.467 1.00 0.00 C -HETATM 229 H4R ST C 1 5.792 -3.034 -4.147 1.00 0.00 H -HETATM 230 H4S ST C 1 5.154 -3.058 -2.512 1.00 0.00 H -HETATM 231 C13 ST C 1 5.897 -1.121 -3.312 1.00 0.00 C -HETATM 232 H3R ST C 1 5.747 -0.402 -4.193 1.00 0.00 H -HETATM 233 H3S ST C 1 6.989 -1.273 -3.312 1.00 0.00 H -HETATM 234 C12 ST C 1 5.462 -0.357 -2.088 1.00 0.00 C -HETATM 235 H2R ST C 1 4.447 -0.669 -1.715 1.00 0.00 H -HETATM 236 H2S ST C 1 6.165 -0.531 -1.218 1.00 0.00 H +HETATM 185 C118 ST C 1 2.565 4.293 4.117 1.00 0.00 C +HETATM 186 H18R ST C 1 3.268 4.963 4.651 1.00 0.00 H +HETATM 187 H18S ST C 1 2.199 3.662 4.952 1.00 0.00 H +HETATM 188 H18T ST C 1 1.710 4.864 3.746 1.00 0.00 H +HETATM 189 C117 ST C 1 3.168 3.457 3.006 1.00 0.00 C +HETATM 190 H17R ST C 1 3.543 4.237 2.338 1.00 0.00 H +HETATM 191 H17S ST C 1 2.465 2.854 2.453 1.00 0.00 H +HETATM 192 C116 ST C 1 4.362 2.542 3.344 1.00 0.00 C +HETATM 193 H16R ST C 1 4.101 1.978 4.267 1.00 0.00 H +HETATM 194 H16S ST C 1 5.242 3.032 3.713 1.00 0.00 H +HETATM 195 C115 ST C 1 4.695 1.447 2.346 1.00 0.00 C +HETATM 196 H15R ST C 1 3.758 0.940 2.103 1.00 0.00 H +HETATM 197 H15S ST C 1 5.327 0.785 2.859 1.00 0.00 H +HETATM 198 C114 ST C 1 5.493 1.855 1.078 1.00 0.00 C +HETATM 199 H14R ST C 1 5.915 0.978 0.595 1.00 0.00 H +HETATM 200 H14S ST C 1 6.439 2.388 1.317 1.00 0.00 H +HETATM 201 C113 ST C 1 4.875 2.652 -0.162 1.00 0.00 C +HETATM 202 H13R ST C 1 4.290 3.566 0.199 1.00 0.00 H +HETATM 203 H13S ST C 1 4.172 2.010 -0.692 1.00 0.00 H +HETATM 204 C112 ST C 1 6.012 3.069 -1.111 1.00 0.00 C +HETATM 205 H12R ST C 1 6.512 2.197 -1.346 1.00 0.00 H +HETATM 206 H12S ST C 1 6.751 3.723 -0.590 1.00 0.00 H +HETATM 207 C111 ST C 1 5.467 3.650 -2.387 1.00 0.00 C +HETATM 208 H11R ST C 1 4.952 2.912 -2.951 1.00 0.00 H +HETATM 209 H11S ST C 1 6.323 4.034 -2.985 1.00 0.00 H +HETATM 210 C110 ST C 1 4.524 4.904 -2.285 1.00 0.00 C +HETATM 211 H10R ST C 1 4.994 5.603 -1.626 1.00 0.00 H +HETATM 212 H10S ST C 1 3.529 4.576 -1.939 1.00 0.00 H +HETATM 213 C19 ST C 1 4.370 5.487 -3.701 1.00 0.00 C +HETATM 214 H9R ST C 1 5.404 5.689 -3.936 1.00 0.00 H +HETATM 215 H9S ST C 1 3.886 6.476 -3.600 1.00 0.00 H +HETATM 216 C18 ST C 1 3.624 4.615 -4.717 1.00 0.00 C +HETATM 217 H8R ST C 1 4.048 3.629 -4.675 1.00 0.00 H +HETATM 218 H8S ST C 1 3.952 4.987 -5.687 1.00 0.00 H +HETATM 219 C17 ST C 1 2.033 4.463 -4.713 1.00 0.00 C +HETATM 220 H7R ST C 1 1.716 5.352 -4.129 1.00 0.00 H +HETATM 221 H7S ST C 1 1.543 4.473 -5.691 1.00 0.00 H +HETATM 222 C16 ST C 1 1.674 3.081 -4.141 1.00 0.00 C +HETATM 223 H6R ST C 1 2.238 2.891 -3.221 1.00 0.00 H +HETATM 224 H6S ST C 1 1.998 2.362 -4.848 1.00 0.00 H +HETATM 225 C15 ST C 1 0.208 3.026 -3.819 1.00 0.00 C +HETATM 226 H5R ST C 1 -0.071 3.789 -3.066 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.077 2.007 -3.418 1.00 0.00 H +HETATM 228 C14 ST C 1 -0.722 3.404 -4.995 1.00 0.00 C +HETATM 229 H4R ST C 1 -0.482 4.369 -5.410 1.00 0.00 H +HETATM 230 H4S ST C 1 -1.707 3.381 -4.677 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.570 2.462 -6.203 1.00 0.00 C +HETATM 232 H3R ST C 1 0.375 2.613 -6.604 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.255 2.682 -7.061 1.00 0.00 H +HETATM 234 C12 ST C 1 -0.779 0.970 -5.855 1.00 0.00 C +HETATM 235 H2R ST C 1 -1.748 0.822 -5.368 1.00 0.00 H +HETATM 236 H2S ST C 1 0.055 0.617 -5.169 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 5 -HETATM 1 H12T LAL A 1 3.370 -0.139 7.946 1.00 0.00 H -HETATM 2 C112 LAL A 1 3.740 0.413 7.066 1.00 0.00 C -HETATM 3 H12R LAL A 1 4.800 0.179 6.878 1.00 0.00 H -HETATM 4 H12S LAL A 1 3.718 1.487 7.373 1.00 0.00 H -HETATM 5 C111 LAL A 1 2.852 0.334 5.907 1.00 0.00 C -HETATM 6 H11R LAL A 1 3.188 1.055 5.138 1.00 0.00 H -HETATM 7 H11S LAL A 1 1.846 0.774 6.248 1.00 0.00 H -HETATM 8 C110 LAL A 1 2.664 -1.106 5.515 1.00 0.00 C -HETATM 9 H10R LAL A 1 2.344 -1.744 6.372 1.00 0.00 H -HETATM 10 H10S LAL A 1 3.637 -1.546 5.280 1.00 0.00 H -HETATM 11 C19 LAL A 1 1.769 -1.339 4.317 1.00 0.00 C -HETATM 12 H9R LAL A 1 2.345 -0.996 3.427 1.00 0.00 H -HETATM 13 H9S LAL A 1 0.842 -0.773 4.294 1.00 0.00 H -HETATM 14 C18 LAL A 1 1.392 -2.889 4.162 1.00 0.00 C -HETATM 15 H8R LAL A 1 0.872 -3.328 5.048 1.00 0.00 H -HETATM 16 H8S LAL A 1 2.258 -3.532 3.969 1.00 0.00 H -HETATM 17 C17 LAL A 1 0.293 -3.074 3.105 1.00 0.00 C -HETATM 18 H7R LAL A 1 0.698 -2.635 2.164 1.00 0.00 H -HETATM 19 H7S LAL A 1 -0.655 -2.507 3.321 1.00 0.00 H -HETATM 20 C16 LAL A 1 -0.078 -4.598 2.929 1.00 0.00 C -HETATM 21 H6R LAL A 1 -0.569 -4.943 3.789 1.00 0.00 H -HETATM 22 H6S LAL A 1 0.832 -5.076 2.502 1.00 0.00 H -HETATM 23 C15 LAL A 1 -1.265 -4.558 1.902 1.00 0.00 C -HETATM 24 H5R LAL A 1 -1.862 -3.659 2.121 1.00 0.00 H -HETATM 25 H5S LAL A 1 -1.927 -5.440 2.079 1.00 0.00 H -HETATM 26 C14 LAL A 1 -0.752 -4.486 0.484 1.00 0.00 C -HETATM 27 H4R LAL A 1 -0.304 -5.389 0.163 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.032 -3.750 0.558 1.00 0.00 H -HETATM 29 C13 LAL A 1 -1.749 -3.985 -0.638 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.426 -4.843 -0.928 1.00 0.00 H -HETATM 31 H3S LAL A 1 -1.194 -3.743 -1.503 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.579 -2.707 -0.254 1.00 0.00 C -HETATM 33 H2R LAL A 1 -3.258 -2.956 0.611 1.00 0.00 H -HETATM 34 H2S LAL A 1 -3.220 -2.403 -1.068 1.00 0.00 H -HETATM 35 C11 PGR A 2 -1.764 -1.549 0.149 1.00 0.00 C -HETATM 36 O12 PGR A 2 -0.668 -1.339 -0.269 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.405 -0.816 1.035 1.00 0.00 O -HETATM 38 C1 PGR A 2 -2.155 0.622 0.772 1.00 0.00 C -HETATM 39 HR PGR A 2 -2.019 0.802 -0.298 1.00 0.00 H -HETATM 40 HS PGR A 2 -1.219 0.911 1.210 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.407 1.334 1.285 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.532 1.073 2.310 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.722 1.087 0.497 1.00 0.00 C -HETATM 44 HA PGR A 2 -4.709 1.497 -0.570 1.00 0.00 H -HETATM 45 HB PGR A 2 -5.665 1.422 1.006 1.00 0.00 H -HETATM 46 O31 PGR A 2 -4.815 -0.321 0.288 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.177 -1.039 -0.304 1.00 0.00 P -HETATM 48 O32 PGR A 2 -6.765 -1.601 1.099 1.00 0.00 O -HETATM 49 C31 PGR A 2 -6.009 -2.502 2.047 1.00 0.00 C -HETATM 50 H1A PGR A 2 -5.969 -2.127 3.119 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.915 -2.532 1.833 1.00 0.00 H -HETATM 52 C32 PGR A 2 -6.610 -3.904 1.999 1.00 0.00 C -HETATM 53 H2A PGR A 2 -7.690 -3.909 1.788 1.00 0.00 H -HETATM 54 O35 PGR A 2 -6.505 -4.375 3.307 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -5.624 -4.788 3.277 1.00 0.00 H -HETATM 56 C33 PGR A 2 -5.941 -4.922 1.030 1.00 0.00 C -HETATM 57 H3A PGR A 2 -6.311 -5.933 1.161 1.00 0.00 H -HETATM 58 H3B PGR A 2 -6.255 -4.583 -0.008 1.00 0.00 H -HETATM 59 O33 PGR A 2 -5.710 -2.192 -0.997 1.00 0.00 O -HETATM 60 O34 PGR A 2 -7.144 -0.102 -0.913 1.00 0.00 O -HETATM 61 O21 PGR A 2 -3.063 2.634 1.181 1.00 0.00 O -HETATM 62 C21 PGR A 2 -3.403 3.556 2.097 1.00 0.00 C -HETATM 63 O22 PGR A 2 -3.758 3.302 3.138 1.00 0.00 O -HETATM 64 O36 PGR A 2 -4.522 -4.917 1.035 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -4.267 -4.132 0.613 1.00 0.00 H -HETATM 66 H14T MY A 3 -2.327 -5.342 5.428 1.00 0.00 H -HETATM 67 C114 MY A 3 -3.236 -5.109 5.898 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.064 -4.865 6.956 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.922 -5.952 5.759 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.923 -3.952 5.164 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.975 -3.784 5.383 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.951 -4.123 4.083 1.00 0.00 H -HETATM 73 C112 MY A 3 -3.167 -2.641 5.530 1.00 0.00 C -HETATM 74 H12R MY A 3 -2.071 -2.775 5.107 1.00 0.00 H -HETATM 75 H12S MY A 3 -3.119 -2.518 6.587 1.00 0.00 H -HETATM 76 C111 MY A 3 -3.857 -1.366 4.921 1.00 0.00 C -HETATM 77 H11R MY A 3 -4.895 -1.319 5.244 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.768 -1.528 3.845 1.00 0.00 H -HETATM 79 C110 MY A 3 -3.095 -0.039 5.270 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.790 -0.058 6.338 1.00 0.00 H -HETATM 81 H10S MY A 3 -3.698 0.828 4.968 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.753 0.078 4.534 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.876 -0.061 3.455 1.00 0.00 H -HETATM 84 H9S MY A 3 -1.168 -0.753 4.944 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.992 1.420 4.831 1.00 0.00 C -HETATM 86 H8R MY A 3 -0.263 1.266 5.688 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.714 2.191 5.116 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.199 1.852 3.570 1.00 0.00 C -HETATM 89 H7R MY A 3 -0.970 2.081 2.801 1.00 0.00 H -HETATM 90 H7S MY A 3 0.514 1.112 3.227 1.00 0.00 H -HETATM 91 C16 MY A 3 0.556 3.153 3.846 1.00 0.00 C -HETATM 92 H6R MY A 3 1.539 3.048 3.501 1.00 0.00 H -HETATM 93 H6S MY A 3 0.604 3.391 4.895 1.00 0.00 H -HETATM 94 C15 MY A 3 -0.091 4.371 3.038 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.357 4.010 2.045 1.00 0.00 H -HETATM 96 H5S MY A 3 0.668 5.115 2.865 1.00 0.00 H -HETATM 97 C14 MY A 3 -1.291 5.016 3.839 1.00 0.00 C -HETATM 98 H4R MY A 3 -0.821 5.702 4.488 1.00 0.00 H -HETATM 99 H4S MY A 3 -1.866 4.321 4.487 1.00 0.00 H -HETATM 100 C13 MY A 3 -2.288 5.706 2.895 1.00 0.00 C -HETATM 101 H3R MY A 3 -1.768 6.650 2.643 1.00 0.00 H -HETATM 102 H3S MY A 3 -3.023 6.060 3.547 1.00 0.00 H -HETATM 103 C12 MY A 3 -2.929 5.036 1.702 1.00 0.00 C -HETATM 104 H2R MY A 3 -3.830 5.555 1.282 1.00 0.00 H -HETATM 105 H2S MY A 3 -2.217 4.891 0.919 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.611 -0.021 5.973 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.396 -0.802 5.265 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.584 -1.732 5.722 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.030 -0.806 4.358 1.00 0.00 H +HETATM 5 C111 LAL A 1 1.842 -0.716 4.856 1.00 0.00 C +HETATM 6 H11R LAL A 1 1.592 0.320 4.410 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.233 -0.706 5.720 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.414 -1.814 3.868 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.357 -2.736 4.388 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.163 -1.925 3.047 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.079 -1.354 3.277 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.200 -0.277 2.882 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.568 -1.194 4.113 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.517 -2.350 2.219 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.869 -3.240 2.752 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.391 -2.662 1.700 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.579 -1.849 1.335 1.00 0.00 C +HETATM 18 H7R LAL A 1 -1.053 -1.092 0.705 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.314 -1.257 1.877 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.242 -3.009 0.525 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.840 -3.594 1.287 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.504 -3.640 0.126 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.234 -2.685 -0.625 1.00 0.00 C +HETATM 24 H5R LAL A 1 -4.039 -2.091 -0.139 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.635 -3.667 -1.037 1.00 0.00 H +HETATM 26 C14 LAL A 1 -2.532 -1.864 -1.696 1.00 0.00 C +HETATM 27 H4R LAL A 1 -2.873 -2.338 -2.667 1.00 0.00 H +HETATM 28 H4S LAL A 1 -1.418 -1.944 -1.592 1.00 0.00 H +HETATM 29 C13 LAL A 1 -2.888 -0.363 -1.591 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.580 -0.041 -0.596 1.00 0.00 H +HETATM 31 H3S LAL A 1 -3.977 -0.358 -1.717 1.00 0.00 H +HETATM 32 C12 LAL A 1 -2.204 0.427 -2.684 1.00 0.00 C +HETATM 33 H2R LAL A 1 -2.060 -0.086 -3.559 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.322 0.769 -2.206 1.00 0.00 H +HETATM 35 C11 PGR A 2 -3.002 1.594 -2.822 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.880 1.732 -3.635 1.00 0.00 O +HETATM 37 O11 PGR A 2 -2.854 2.427 -1.777 1.00 0.00 O +HETATM 38 C1 PGR A 2 -3.816 3.452 -1.578 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.831 3.066 -1.438 1.00 0.00 H +HETATM 40 HS PGR A 2 -3.800 4.016 -2.523 1.00 0.00 H +HETATM 41 C2 PGR A 2 -3.479 4.430 -0.436 1.00 0.00 C +HETATM 42 HX PGR A 2 -2.975 4.012 0.432 1.00 0.00 H +HETATM 43 C3 PGR A 2 -4.661 5.270 0.099 1.00 0.00 C +HETATM 44 HA PGR A 2 -4.915 5.992 -0.601 1.00 0.00 H +HETATM 45 HB PGR A 2 -4.260 5.758 1.017 1.00 0.00 H +HETATM 46 O31 PGR A 2 -5.842 4.359 0.306 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.064 3.581 1.747 1.00 0.00 P +HETATM 48 O32 PGR A 2 -4.732 2.633 1.705 1.00 0.00 O +HETATM 49 C31 PGR A 2 -4.774 1.276 1.134 1.00 0.00 C +HETATM 50 H1A PGR A 2 -3.755 0.957 1.349 1.00 0.00 H +HETATM 51 H1B PGR A 2 -4.831 1.407 0.083 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.779 0.275 1.793 1.00 0.00 C +HETATM 53 H2A PGR A 2 -6.264 0.654 2.698 1.00 0.00 H +HETATM 54 O35 PGR A 2 -5.161 -0.919 2.136 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.055 -1.444 1.315 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.913 -0.046 0.793 1.00 0.00 C +HETATM 57 H3A PGR A 2 -7.681 -0.598 1.317 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.308 0.861 0.319 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.293 2.805 1.604 1.00 0.00 O +HETATM 60 O34 PGR A 2 -5.804 4.447 2.887 1.00 0.00 O +HETATM 61 O21 PGR A 2 -2.559 5.310 -0.993 1.00 0.00 O +HETATM 62 C21 PGR A 2 -1.632 6.011 -0.258 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.694 6.352 0.916 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.343 -0.776 -0.309 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.847 -0.449 -1.041 1.00 0.00 H +HETATM 66 H14T MY A 3 -1.736 -2.824 5.175 1.00 0.00 H +HETATM 67 C114 MY A 3 -2.759 -2.634 5.445 1.00 0.00 C +HETATM 68 H14R MY A 3 -2.959 -3.019 6.488 1.00 0.00 H +HETATM 69 H14S MY A 3 -3.420 -3.188 4.750 1.00 0.00 H +HETATM 70 C113 MY A 3 -3.128 -1.090 5.373 1.00 0.00 C +HETATM 71 H13R MY A 3 -4.143 -1.031 5.670 1.00 0.00 H +HETATM 72 H13S MY A 3 -3.101 -0.828 4.351 1.00 0.00 H +HETATM 73 C112 MY A 3 -2.336 -0.069 6.264 1.00 0.00 C +HETATM 74 H12R MY A 3 -1.268 -0.317 6.249 1.00 0.00 H +HETATM 75 H12S MY A 3 -2.616 -0.191 7.322 1.00 0.00 H +HETATM 76 C111 MY A 3 -2.557 1.380 5.687 1.00 0.00 C +HETATM 77 H11R MY A 3 -2.007 2.031 6.385 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.581 1.734 5.579 1.00 0.00 H +HETATM 79 C110 MY A 3 -1.772 1.509 4.416 1.00 0.00 C +HETATM 80 H10R MY A 3 -1.994 0.781 3.704 1.00 0.00 H +HETATM 81 H10S MY A 3 -0.669 1.351 4.519 1.00 0.00 H +HETATM 82 C19 MY A 3 -1.934 2.844 3.722 1.00 0.00 C +HETATM 83 H9R MY A 3 -1.721 3.714 4.447 1.00 0.00 H +HETATM 84 H9S MY A 3 -2.919 2.935 3.393 1.00 0.00 H +HETATM 85 C18 MY A 3 -1.027 3.085 2.493 1.00 0.00 C +HETATM 86 H8R MY A 3 0.053 3.234 2.733 1.00 0.00 H +HETATM 87 H8S MY A 3 -1.296 4.068 2.072 1.00 0.00 H +HETATM 88 C17 MY A 3 -1.099 2.033 1.319 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.999 2.180 0.678 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.265 1.083 1.726 1.00 0.00 H +HETATM 91 C16 MY A 3 0.147 2.023 0.496 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.036 1.231 -0.306 1.00 0.00 H +HETATM 93 H6S MY A 3 1.083 1.853 1.070 1.00 0.00 H +HETATM 94 C15 MY A 3 0.331 3.316 -0.273 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.625 3.491 -0.768 1.00 0.00 H +HETATM 96 H5S MY A 3 1.114 3.090 -1.046 1.00 0.00 H +HETATM 97 C14 MY A 3 0.892 4.577 0.350 1.00 0.00 C +HETATM 98 H4R MY A 3 1.931 4.333 0.510 1.00 0.00 H +HETATM 99 H4S MY A 3 0.461 4.836 1.348 1.00 0.00 H +HETATM 100 C13 MY A 3 0.941 5.937 -0.504 1.00 0.00 C +HETATM 101 H3R MY A 3 1.702 5.889 -1.311 1.00 0.00 H +HETATM 102 H3S MY A 3 1.207 6.710 0.180 1.00 0.00 H +HETATM 103 C12 MY A 3 -0.412 6.343 -1.092 1.00 0.00 C +HETATM 104 H2R MY A 3 -0.513 7.409 -1.399 1.00 0.00 H +HETATM 105 H2S MY A 3 -0.545 5.754 -2.033 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 1.161 5.507 -3.151 1.00 0.00 C -HETATM 108 H16R PA B 1 0.724 6.458 -3.468 1.00 0.00 H -HETATM 109 H16S PA B 1 0.927 4.722 -3.859 1.00 0.00 H -HETATM 110 H16T PA B 1 2.174 5.738 -3.171 1.00 0.00 H -HETATM 111 C115 PA B 1 0.639 5.175 -1.821 1.00 0.00 C -HETATM 112 H15R PA B 1 0.697 5.977 -1.120 1.00 0.00 H -HETATM 113 H15S PA B 1 1.318 4.425 -1.514 1.00 0.00 H -HETATM 114 C114 PA B 1 -0.735 4.507 -1.807 1.00 0.00 C -HETATM 115 H14R PA B 1 -1.123 4.247 -0.763 1.00 0.00 H -HETATM 116 H14S PA B 1 -0.725 3.573 -2.381 1.00 0.00 H -HETATM 117 C113 PA B 1 -1.716 5.454 -2.523 1.00 0.00 C -HETATM 118 H13R PA B 1 -1.633 5.478 -3.689 1.00 0.00 H -HETATM 119 H13S PA B 1 -1.588 6.482 -2.158 1.00 0.00 H -HETATM 120 C112 PA B 1 -3.196 5.195 -2.211 1.00 0.00 C -HETATM 121 H12R PA B 1 -3.757 6.094 -2.469 1.00 0.00 H -HETATM 122 H12S PA B 1 -3.362 5.105 -1.120 1.00 0.00 H -HETATM 123 C111 PA B 1 -4.030 4.123 -2.971 1.00 0.00 C -HETATM 124 H11R PA B 1 -4.145 4.407 -3.965 1.00 0.00 H -HETATM 125 H11S PA B 1 -5.030 4.047 -2.597 1.00 0.00 H -HETATM 126 C110 PA B 1 -3.396 2.701 -2.992 1.00 0.00 C -HETATM 127 H10R PA B 1 -3.239 2.437 -1.959 1.00 0.00 H -HETATM 128 H10S PA B 1 -2.460 2.653 -3.512 1.00 0.00 H -HETATM 129 C19 PA B 1 -4.320 1.586 -3.588 1.00 0.00 C -HETATM 130 H9R PA B 1 -4.714 1.967 -4.498 1.00 0.00 H -HETATM 131 H9S PA B 1 -5.124 1.566 -2.888 1.00 0.00 H -HETATM 132 C18 PA B 1 -3.608 0.185 -3.792 1.00 0.00 C -HETATM 133 H8R PA B 1 -4.316 -0.526 -4.249 1.00 0.00 H -HETATM 134 H8S PA B 1 -3.318 -0.272 -2.862 1.00 0.00 H -HETATM 135 C17 PA B 1 -2.306 0.371 -4.620 1.00 0.00 C -HETATM 136 H7R PA B 1 -1.645 1.048 -4.069 1.00 0.00 H -HETATM 137 H7S PA B 1 -2.432 0.924 -5.545 1.00 0.00 H -HETATM 138 C16 PA B 1 -1.683 -0.982 -4.943 1.00 0.00 C -HETATM 139 H6R PA B 1 -2.146 -1.663 -5.707 1.00 0.00 H -HETATM 140 H6S PA B 1 -1.804 -1.608 -3.974 1.00 0.00 H -HETATM 141 C15 PA B 1 -0.161 -0.963 -5.079 1.00 0.00 C -HETATM 142 H5R PA B 1 0.231 -1.970 -5.186 1.00 0.00 H -HETATM 143 H5S PA B 1 0.123 -0.650 -4.107 1.00 0.00 H -HETATM 144 C14 PA B 1 0.439 -0.137 -6.248 1.00 0.00 C -HETATM 145 H4R PA B 1 0.116 0.876 -6.278 1.00 0.00 H -HETATM 146 H4S PA B 1 0.291 -0.603 -7.210 1.00 0.00 H -HETATM 147 C13 PA B 1 1.944 0.194 -6.198 1.00 0.00 C -HETATM 148 H3R PA B 1 2.140 0.738 -7.099 1.00 0.00 H -HETATM 149 H3S PA B 1 2.493 -0.775 -6.189 1.00 0.00 H -HETATM 150 C12 PA B 1 2.107 1.026 -4.891 1.00 0.00 C -HETATM 151 H2R PA B 1 1.265 1.716 -4.817 1.00 0.00 H -HETATM 152 H2S PA B 1 2.116 0.350 -4.052 1.00 0.00 H -HETATM 153 C11 PGS B 2 3.392 1.825 -4.802 1.00 0.00 C -HETATM 154 O12 PGS B 2 4.481 1.324 -5.109 1.00 0.00 O -HETATM 155 O11 PGS B 2 3.256 3.120 -4.468 1.00 0.00 O -HETATM 156 C1 PGS B 2 4.272 3.671 -3.640 1.00 0.00 C -HETATM 157 HR PGS B 2 5.261 3.328 -4.053 1.00 0.00 H -HETATM 158 HS PGS B 2 4.345 4.771 -3.727 1.00 0.00 H -HETATM 159 C2 PGS B 2 4.137 3.233 -2.153 1.00 0.00 C -HETATM 160 HX PGS B 2 3.150 3.465 -1.854 1.00 0.00 H -HETATM 161 C3 PGS B 2 5.040 4.026 -1.059 1.00 0.00 C -HETATM 162 HA PGS B 2 5.463 3.399 -0.263 1.00 0.00 H -HETATM 163 HB PGS B 2 5.896 4.439 -1.532 1.00 0.00 H -HETATM 164 O31 PGS B 2 4.243 5.097 -0.498 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.450 4.843 0.882 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.523 3.541 0.440 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.698 2.144 0.901 1.00 0.00 C -HETATM 168 H1A PGS B 2 2.599 2.145 2.007 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.701 1.735 0.561 1.00 0.00 H -HETATM 170 C32 PGS B 2 1.469 1.350 0.392 1.00 0.00 C -HETATM 171 H2A PGS B 2 0.535 1.802 0.722 1.00 0.00 H -HETATM 172 O35 PGS B 2 1.485 -0.001 0.947 1.00 0.00 O -HETATM 173 HO5A PGS B 2 0.983 -0.677 0.429 1.00 0.00 H -HETATM 174 C33 PGS B 2 1.495 1.274 -1.212 1.00 0.00 C -HETATM 175 H3A PGS B 2 1.533 2.277 -1.561 1.00 0.00 H -HETATM 176 H3B PGS B 2 2.312 0.597 -1.445 1.00 0.00 H -HETATM 177 O33 PGS B 2 2.635 6.001 1.174 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.413 4.328 1.856 1.00 0.00 O -HETATM 179 O21 PGS B 2 4.264 1.766 -2.083 1.00 0.00 O -HETATM 180 C21 PGS B 2 5.485 1.215 -2.132 1.00 0.00 C -HETATM 181 O22 PGS B 2 6.441 1.878 -2.418 1.00 0.00 O -HETATM 182 O36 PGS B 2 0.252 0.726 -1.637 1.00 0.00 O -HETATM 183 HO6A PGS B 2 0.278 -0.252 -1.479 1.00 0.00 H +HETATM 107 C116 PA B 1 -6.843 -4.067 1.715 1.00 0.00 C +HETATM 108 H16R PA B 1 -6.887 -3.666 2.710 1.00 0.00 H +HETATM 109 H16S PA B 1 -7.905 -4.096 1.441 1.00 0.00 H +HETATM 110 H16T PA B 1 -6.285 -3.345 1.044 1.00 0.00 H +HETATM 111 C115 PA B 1 -6.231 -5.510 1.749 1.00 0.00 C +HETATM 112 H15R PA B 1 -5.926 -5.850 0.805 1.00 0.00 H +HETATM 113 H15S PA B 1 -6.971 -6.184 2.148 1.00 0.00 H +HETATM 114 C114 PA B 1 -4.977 -5.496 2.693 1.00 0.00 C +HETATM 115 H14R PA B 1 -5.333 -5.299 3.745 1.00 0.00 H +HETATM 116 H14S PA B 1 -4.277 -4.674 2.493 1.00 0.00 H +HETATM 117 C113 PA B 1 -4.287 -6.835 2.649 1.00 0.00 C +HETATM 118 H13R PA B 1 -3.930 -6.891 1.657 1.00 0.00 H +HETATM 119 H13S PA B 1 -5.061 -7.555 2.893 1.00 0.00 H +HETATM 120 C112 PA B 1 -3.080 -7.104 3.643 1.00 0.00 C +HETATM 121 H12R PA B 1 -2.927 -8.194 3.709 1.00 0.00 H +HETATM 122 H12S PA B 1 -3.251 -6.658 4.635 1.00 0.00 H +HETATM 123 C111 PA B 1 -1.746 -6.420 3.147 1.00 0.00 C +HETATM 124 H11R PA B 1 -1.803 -5.309 2.980 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.469 -6.834 2.208 1.00 0.00 H +HETATM 126 C110 PA B 1 -0.515 -6.656 4.071 1.00 0.00 C +HETATM 127 H10R PA B 1 -0.237 -7.708 3.969 1.00 0.00 H +HETATM 128 H10S PA B 1 -0.851 -6.487 5.140 1.00 0.00 H +HETATM 129 C19 PA B 1 0.647 -5.726 3.867 1.00 0.00 C +HETATM 130 H9R PA B 1 1.321 -5.844 4.677 1.00 0.00 H +HETATM 131 H9S PA B 1 0.224 -4.679 3.901 1.00 0.00 H +HETATM 132 C18 PA B 1 1.341 -6.040 2.522 1.00 0.00 C +HETATM 133 H8R PA B 1 0.644 -5.606 1.833 1.00 0.00 H +HETATM 134 H8S PA B 1 1.501 -7.109 2.352 1.00 0.00 H +HETATM 135 C17 PA B 1 2.692 -5.277 2.349 1.00 0.00 C +HETATM 136 H7R PA B 1 3.448 -5.898 2.795 1.00 0.00 H +HETATM 137 H7S PA B 1 2.660 -4.366 2.871 1.00 0.00 H +HETATM 138 C16 PA B 1 3.157 -4.942 0.899 1.00 0.00 C +HETATM 139 H6R PA B 1 4.132 -4.397 0.926 1.00 0.00 H +HETATM 140 H6S PA B 1 2.486 -4.286 0.492 1.00 0.00 H +HETATM 141 C15 PA B 1 3.019 -6.173 0.031 1.00 0.00 C +HETATM 142 H5R PA B 1 2.012 -6.541 0.168 1.00 0.00 H +HETATM 143 H5S PA B 1 3.776 -6.967 0.224 1.00 0.00 H +HETATM 144 C14 PA B 1 3.177 -5.797 -1.470 1.00 0.00 C +HETATM 145 H4R PA B 1 3.318 -6.640 -2.058 1.00 0.00 H +HETATM 146 H4S PA B 1 4.065 -5.257 -1.569 1.00 0.00 H +HETATM 147 C13 PA B 1 2.046 -5.007 -2.027 1.00 0.00 C +HETATM 148 H3R PA B 1 1.180 -5.627 -2.204 1.00 0.00 H +HETATM 149 H3S PA B 1 1.704 -4.338 -1.313 1.00 0.00 H +HETATM 150 C12 PA B 1 2.407 -4.369 -3.336 1.00 0.00 C +HETATM 151 H2R PA B 1 3.188 -3.669 -3.120 1.00 0.00 H +HETATM 152 H2S PA B 1 2.818 -5.114 -4.016 1.00 0.00 H +HETATM 153 C11 PGS B 2 1.150 -3.756 -3.939 1.00 0.00 C +HETATM 154 O12 PGS B 2 0.463 -3.076 -3.178 1.00 0.00 O +HETATM 155 O11 PGS B 2 0.918 -4.241 -5.171 1.00 0.00 O +HETATM 156 C1 PGS B 2 -0.094 -3.435 -5.811 1.00 0.00 C +HETATM 157 HR PGS B 2 -1.029 -3.471 -5.188 1.00 0.00 H +HETATM 158 HS PGS B 2 -0.382 -3.957 -6.756 1.00 0.00 H +HETATM 159 C2 PGS B 2 0.414 -1.999 -6.184 1.00 0.00 C +HETATM 160 HX PGS B 2 0.262 -1.539 -5.221 1.00 0.00 H +HETATM 161 C3 PGS B 2 1.873 -1.909 -6.698 1.00 0.00 C +HETATM 162 HA PGS B 2 2.032 -1.022 -7.326 1.00 0.00 H +HETATM 163 HB PGS B 2 2.053 -2.786 -7.277 1.00 0.00 H +HETATM 164 O31 PGS B 2 2.856 -1.825 -5.596 1.00 0.00 O +HETATM 165 P31 PGS B 2 3.214 -0.407 -4.896 1.00 0.00 P +HETATM 166 O32 PGS B 2 2.014 -0.138 -3.819 1.00 0.00 O +HETATM 167 C31 PGS B 2 2.214 0.146 -2.371 1.00 0.00 C +HETATM 168 H1A PGS B 2 1.240 0.528 -1.950 1.00 0.00 H +HETATM 169 H1B PGS B 2 3.064 0.847 -2.344 1.00 0.00 H +HETATM 170 C32 PGS B 2 2.652 -1.100 -1.575 1.00 0.00 C +HETATM 171 H2A PGS B 2 2.261 -2.017 -2.142 1.00 0.00 H +HETATM 172 O35 PGS B 2 4.078 -1.158 -1.456 1.00 0.00 O +HETATM 173 HO5A PGS B 2 4.447 -0.982 -2.390 1.00 0.00 H +HETATM 174 C33 PGS B 2 2.048 -1.208 -0.191 1.00 0.00 C +HETATM 175 H3A PGS B 2 1.918 -0.253 0.300 1.00 0.00 H +HETATM 176 H3B PGS B 2 1.071 -1.669 -0.167 1.00 0.00 H +HETATM 177 O33 PGS B 2 3.141 0.679 -5.880 1.00 0.00 O +HETATM 178 O34 PGS B 2 4.448 -0.618 -4.125 1.00 0.00 O +HETATM 179 O21 PGS B 2 -0.504 -1.458 -7.224 1.00 0.00 O +HETATM 180 C21 PGS B 2 -0.686 -0.105 -7.356 1.00 0.00 C +HETATM 181 O22 PGS B 2 -0.986 0.297 -8.393 1.00 0.00 O +HETATM 182 O36 PGS B 2 2.964 -1.838 0.774 1.00 0.00 O +HETATM 183 HO6A PGS B 2 3.876 -1.612 0.468 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 7.330 2.650 1.606 1.00 0.00 C -HETATM 186 H18R ST C 1 7.479 3.082 0.623 1.00 0.00 H -HETATM 187 H18S ST C 1 8.164 2.837 2.213 1.00 0.00 H -HETATM 188 H18T ST C 1 6.582 3.137 2.166 1.00 0.00 H -HETATM 189 C117 ST C 1 6.957 1.200 1.450 1.00 0.00 C -HETATM 190 H17R ST C 1 7.517 0.704 0.645 1.00 0.00 H -HETATM 191 H17S ST C 1 5.940 1.140 1.062 1.00 0.00 H -HETATM 192 C116 ST C 1 7.108 0.367 2.719 1.00 0.00 C -HETATM 193 H16R ST C 1 6.693 0.939 3.565 1.00 0.00 H -HETATM 194 H16S ST C 1 8.151 0.163 2.863 1.00 0.00 H -HETATM 195 C115 ST C 1 6.552 -1.073 2.627 1.00 0.00 C -HETATM 196 H15R ST C 1 6.607 -1.335 3.612 1.00 0.00 H -HETATM 197 H15S ST C 1 7.046 -1.793 1.974 1.00 0.00 H -HETATM 198 C114 ST C 1 5.021 -1.023 2.129 1.00 0.00 C -HETATM 199 H14R ST C 1 4.922 -0.671 1.122 1.00 0.00 H -HETATM 200 H14S ST C 1 4.458 -0.521 2.927 1.00 0.00 H -HETATM 201 C113 ST C 1 4.576 -2.500 2.236 1.00 0.00 C -HETATM 202 H13R ST C 1 4.719 -2.821 3.225 1.00 0.00 H -HETATM 203 H13S ST C 1 3.485 -2.583 2.001 1.00 0.00 H -HETATM 204 C112 ST C 1 5.174 -3.409 1.234 1.00 0.00 C -HETATM 205 H12R ST C 1 6.145 -3.525 1.701 1.00 0.00 H -HETATM 206 H12S ST C 1 5.274 -3.036 0.198 1.00 0.00 H -HETATM 207 C111 ST C 1 4.579 -4.840 1.303 1.00 0.00 C -HETATM 208 H11R ST C 1 4.573 -5.155 2.285 1.00 0.00 H -HETATM 209 H11S ST C 1 5.267 -5.568 0.725 1.00 0.00 H -HETATM 210 C110 ST C 1 3.091 -4.970 0.734 1.00 0.00 C -HETATM 211 H10R ST C 1 2.403 -4.270 1.330 1.00 0.00 H -HETATM 212 H10S ST C 1 2.776 -6.041 0.899 1.00 0.00 H -HETATM 213 C19 ST C 1 2.811 -4.768 -0.745 1.00 0.00 C -HETATM 214 H9R ST C 1 1.912 -5.309 -1.041 1.00 0.00 H -HETATM 215 H9S ST C 1 3.690 -5.225 -1.327 1.00 0.00 H -HETATM 216 C18 ST C 1 2.764 -3.325 -1.240 1.00 0.00 C -HETATM 217 H8R ST C 1 3.749 -2.928 -1.209 1.00 0.00 H -HETATM 218 H8S ST C 1 2.124 -2.716 -0.648 1.00 0.00 H -HETATM 219 C17 ST C 1 2.173 -3.217 -2.656 1.00 0.00 C -HETATM 220 H7R ST C 1 1.790 -2.156 -2.726 1.00 0.00 H -HETATM 221 H7S ST C 1 1.295 -3.856 -2.808 1.00 0.00 H -HETATM 222 C16 ST C 1 3.182 -3.504 -3.867 1.00 0.00 C -HETATM 223 H6R ST C 1 2.634 -3.863 -4.700 1.00 0.00 H -HETATM 224 H6S ST C 1 3.812 -4.258 -3.449 1.00 0.00 H -HETATM 225 C15 ST C 1 4.046 -2.280 -4.224 1.00 0.00 C -HETATM 226 H5R ST C 1 3.547 -1.316 -3.921 1.00 0.00 H -HETATM 227 H5S ST C 1 4.167 -2.224 -5.287 1.00 0.00 H -HETATM 228 C14 ST C 1 5.509 -2.334 -3.547 1.00 0.00 C -HETATM 229 H4R ST C 1 6.182 -2.712 -4.354 1.00 0.00 H -HETATM 230 H4S ST C 1 5.493 -2.985 -2.687 1.00 0.00 H -HETATM 231 C13 ST C 1 6.040 -0.885 -3.182 1.00 0.00 C -HETATM 232 H3R ST C 1 5.898 -0.293 -4.114 1.00 0.00 H -HETATM 233 H3S ST C 1 7.170 -1.040 -2.979 1.00 0.00 H -HETATM 234 C12 ST C 1 5.386 -0.265 -1.966 1.00 0.00 C -HETATM 235 H2R ST C 1 4.366 -0.624 -1.929 1.00 0.00 H -HETATM 236 H2S ST C 1 5.855 -0.543 -1.107 1.00 0.00 H +HETATM 185 C118 ST C 1 2.548 3.989 3.971 1.00 0.00 C +HETATM 186 H18R ST C 1 3.288 4.203 4.720 1.00 0.00 H +HETATM 187 H18S ST C 1 1.779 3.300 4.273 1.00 0.00 H +HETATM 188 H18T ST C 1 2.181 4.967 3.632 1.00 0.00 H +HETATM 189 C117 ST C 1 3.265 3.346 2.770 1.00 0.00 C +HETATM 190 H17R ST C 1 3.999 3.990 2.274 1.00 0.00 H +HETATM 191 H17S ST C 1 2.441 3.054 2.085 1.00 0.00 H +HETATM 192 C116 ST C 1 4.017 2.054 3.104 1.00 0.00 C +HETATM 193 H16R ST C 1 3.235 1.342 3.504 1.00 0.00 H +HETATM 194 H16S ST C 1 4.907 2.254 3.776 1.00 0.00 H +HETATM 195 C115 ST C 1 4.610 1.292 1.913 1.00 0.00 C +HETATM 196 H15R ST C 1 3.827 0.939 1.208 1.00 0.00 H +HETATM 197 H15S ST C 1 5.015 0.409 2.358 1.00 0.00 H +HETATM 198 C114 ST C 1 5.735 2.066 1.067 1.00 0.00 C +HETATM 199 H14R ST C 1 6.507 1.296 0.817 1.00 0.00 H +HETATM 200 H14S ST C 1 6.223 2.871 1.666 1.00 0.00 H +HETATM 201 C113 ST C 1 5.094 2.611 -0.237 1.00 0.00 C +HETATM 202 H13R ST C 1 4.465 3.529 -0.049 1.00 0.00 H +HETATM 203 H13S ST C 1 4.513 1.795 -0.666 1.00 0.00 H +HETATM 204 C112 ST C 1 6.225 3.035 -1.164 1.00 0.00 C +HETATM 205 H12R ST C 1 6.971 2.307 -1.294 1.00 0.00 H +HETATM 206 H12S ST C 1 6.669 3.883 -0.671 1.00 0.00 H +HETATM 207 C111 ST C 1 5.666 3.354 -2.554 1.00 0.00 C +HETATM 208 H11R ST C 1 5.125 2.535 -3.003 1.00 0.00 H +HETATM 209 H11S ST C 1 6.520 3.471 -3.220 1.00 0.00 H +HETATM 210 C110 ST C 1 4.803 4.657 -2.559 1.00 0.00 C +HETATM 211 H10R ST C 1 5.371 5.458 -2.096 1.00 0.00 H +HETATM 212 H10S ST C 1 3.881 4.469 -1.951 1.00 0.00 H +HETATM 213 C19 ST C 1 4.515 5.149 -4.002 1.00 0.00 C +HETATM 214 H9R ST C 1 5.483 5.123 -4.470 1.00 0.00 H +HETATM 215 H9S ST C 1 4.232 6.225 -4.057 1.00 0.00 H +HETATM 216 C18 ST C 1 3.644 4.321 -4.896 1.00 0.00 C +HETATM 217 H8R ST C 1 3.933 3.252 -4.844 1.00 0.00 H +HETATM 218 H8S ST C 1 3.724 4.739 -5.923 1.00 0.00 H +HETATM 219 C17 ST C 1 2.085 4.478 -4.575 1.00 0.00 C +HETATM 220 H7R ST C 1 1.988 5.349 -3.849 1.00 0.00 H +HETATM 221 H7S ST C 1 1.527 4.694 -5.502 1.00 0.00 H +HETATM 222 C16 ST C 1 1.532 3.179 -3.963 1.00 0.00 C +HETATM 223 H6R ST C 1 1.971 3.092 -2.963 1.00 0.00 H +HETATM 224 H6S ST C 1 1.965 2.378 -4.560 1.00 0.00 H +HETATM 225 C15 ST C 1 0.051 2.934 -3.754 1.00 0.00 C +HETATM 226 H5R ST C 1 -0.333 3.530 -2.937 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.087 1.877 -3.464 1.00 0.00 H +HETATM 228 C14 ST C 1 -0.721 3.169 -5.082 1.00 0.00 C +HETATM 229 H4R ST C 1 -0.654 4.243 -5.316 1.00 0.00 H +HETATM 230 H4S ST C 1 -1.757 3.017 -4.834 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.364 2.337 -6.307 1.00 0.00 C +HETATM 232 H3R ST C 1 0.707 2.430 -6.589 1.00 0.00 H +HETATM 233 H3S ST C 1 -0.952 2.679 -7.219 1.00 0.00 H +HETATM 234 C12 ST C 1 -0.684 0.811 -6.114 1.00 0.00 C +HETATM 235 H2R ST C 1 -1.645 0.682 -5.589 1.00 0.00 H +HETATM 236 H2S ST C 1 0.136 0.359 -5.474 1.00 0.00 H TER 237 ST C 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/nucleic.01/test.json b/amber/test/cases/nucleic.01/test.json index 5b870f1d..5d3d7731 100644 --- a/amber/test/cases/nucleic.01/test.json +++ b/amber/test/cases/nucleic.01/test.json @@ -1,162 +1,166 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.DNA.OL15" + [ + "leaprc.DNA.OL15" + ], + [ + "DNA.OL15.xml" + ] ], [ - "DNA.OL15.xml" - ] - ], - [ - [ - "oldff/leaprc.DNA.bsc0" + [ + "oldff/leaprc.DNA.bsc0" + ], + [ + "DNA.bsc0.xml" + ] ], [ - "DNA.bsc0.xml" - ] - ], - [ - [ - "leaprc.DNA.bsc1" + [ + "leaprc.DNA.bsc1" + ], + [ + "DNA.bsc1.xml" + ] ], [ - "DNA.bsc1.xml" - ] - ], - [ - [ - "leaprc.DNA.OL21" + [ + "leaprc.DNA.OL21" + ], + [ + "DNA.OL21.xml" + ] ], [ - "DNA.OL21.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] ] ], - [ - [ - "leaprc.RNA.ROC" - ], - [ - "RNA.ROC.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/nucleic.01/test.pdb b/amber/test/cases/nucleic.01/test.pdb index 4ff45de2..8875a535 100644 --- a/amber/test/cases/nucleic.01/test.pdb +++ b/amber/test/cases/nucleic.01/test.pdb @@ -1,3827 +1,3827 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 HO5' DA A 1 -10.151 -9.946 5.254 1.00 0.00 H -ATOM 2 O5' DA A 1 -11.011 -9.434 5.529 1.00 0.00 O -ATOM 3 C5' DA A 1 -11.164 -8.091 5.083 1.00 0.00 C -ATOM 4 H5' DA A 1 -10.611 -7.432 5.731 1.00 0.00 H -ATOM 5 H5'' DA A 1 -12.240 -7.934 5.188 1.00 0.00 H -ATOM 6 C4' DA A 1 -10.833 -7.789 3.634 1.00 0.00 C -ATOM 7 H4' DA A 1 -11.614 -7.115 3.257 1.00 0.00 H -ATOM 8 O4' DA A 1 -9.525 -7.211 3.630 1.00 0.00 O -ATOM 9 C1' DA A 1 -9.167 -7.066 2.168 1.00 0.00 C -ATOM 10 H1' DA A 1 -9.694 -6.116 1.822 1.00 0.00 H -ATOM 11 N9 DA A 1 -7.618 -6.999 2.096 1.00 0.00 N -ATOM 12 C8 DA A 1 -6.714 -6.152 2.637 1.00 0.00 C -ATOM 13 H8 DA A 1 -7.160 -5.574 3.292 1.00 0.00 H -ATOM 14 N7 DA A 1 -5.471 -6.212 2.360 1.00 0.00 N -ATOM 15 C5 DA A 1 -5.490 -7.040 1.268 1.00 0.00 C -ATOM 16 C6 DA A 1 -4.595 -7.549 0.317 1.00 0.00 C -ATOM 17 N6 DA A 1 -3.305 -7.045 0.290 1.00 0.00 N -ATOM 18 H61 DA A 1 -2.868 -7.043 -0.578 1.00 0.00 H -ATOM 19 H62 DA A 1 -2.990 -6.302 0.876 1.00 0.00 H -ATOM 20 N1 DA A 1 -4.898 -8.325 -0.774 1.00 0.00 N -ATOM 21 C2 DA A 1 -6.226 -8.740 -0.830 1.00 0.00 C -ATOM 22 H2 DA A 1 -6.367 -9.275 -1.693 1.00 0.00 H -ATOM 23 N3 DA A 1 -7.198 -8.449 -0.022 1.00 0.00 N -ATOM 24 C4 DA A 1 -6.890 -7.538 1.013 1.00 0.00 C -ATOM 25 C3' DA A 1 -10.870 -8.854 2.550 1.00 0.00 C -ATOM 26 H3' DA A 1 -10.696 -9.750 3.021 1.00 0.00 H -ATOM 27 C2' DA A 1 -9.770 -8.326 1.684 1.00 0.00 C -ATOM 28 H2' DA A 1 -9.016 -9.269 1.337 1.00 0.00 H -ATOM 29 H2'' DA A 1 -10.318 -7.947 0.837 1.00 0.00 H -ATOM 30 O3' DA A 1 -12.063 -9.234 1.718 1.00 0.00 O -ATOM 31 P DA A 2 -13.631 -8.655 1.792 1.00 0.00 P -ATOM 32 OP1 DA A 2 -14.085 -8.170 3.107 1.00 0.00 O -ATOM 33 OP2 DA A 2 -14.406 -9.823 1.199 1.00 0.00 O -ATOM 34 O5' DA A 2 -13.640 -7.499 0.627 1.00 0.00 O -ATOM 35 C5' DA A 2 -12.904 -6.345 0.745 1.00 0.00 C -ATOM 36 H5' DA A 2 -12.017 -6.862 0.974 1.00 0.00 H -ATOM 37 H5'' DA A 2 -13.175 -5.724 1.484 1.00 0.00 H -ATOM 38 C4' DA A 2 -13.206 -5.535 -0.550 1.00 0.00 C -ATOM 39 H4' DA A 2 -13.932 -6.249 -1.001 1.00 0.00 H -ATOM 40 O4' DA A 2 -13.787 -4.297 -0.341 1.00 0.00 O -ATOM 41 C1' DA A 2 -13.482 -3.386 -1.425 1.00 0.00 C -ATOM 42 H1' DA A 2 -14.209 -3.502 -2.219 1.00 0.00 H -ATOM 43 N9 DA A 2 -13.221 -1.946 -1.020 1.00 0.00 N -ATOM 44 C8 DA A 2 -12.467 -1.457 0.105 1.00 0.00 C -ATOM 45 H8 DA A 2 -12.071 -2.271 0.738 1.00 0.00 H -ATOM 46 N7 DA A 2 -12.357 -0.145 0.178 1.00 0.00 N -ATOM 47 C5 DA A 2 -12.741 0.212 -1.140 1.00 0.00 C -ATOM 48 C6 DA A 2 -12.847 1.413 -1.798 1.00 0.00 C -ATOM 49 N6 DA A 2 -12.174 2.556 -1.468 1.00 0.00 N -ATOM 50 H61 DA A 2 -12.126 3.158 -2.254 1.00 0.00 H -ATOM 51 H62 DA A 2 -11.426 2.326 -0.895 1.00 0.00 H -ATOM 52 N1 DA A 2 -13.484 1.601 -2.971 1.00 0.00 N -ATOM 53 C2 DA A 2 -13.863 0.468 -3.556 1.00 0.00 C -ATOM 54 H2 DA A 2 -14.125 0.329 -4.512 1.00 0.00 H -ATOM 55 N3 DA A 2 -13.847 -0.842 -3.019 1.00 0.00 N -ATOM 56 C4 DA A 2 -13.326 -0.830 -1.853 1.00 0.00 C -ATOM 57 C3' DA A 2 -12.225 -5.494 -1.641 1.00 0.00 C -ATOM 58 H3' DA A 2 -11.180 -5.923 -1.393 1.00 0.00 H -ATOM 59 C2' DA A 2 -12.208 -4.103 -1.995 1.00 0.00 C -ATOM 60 H2' DA A 2 -11.372 -3.708 -1.588 1.00 0.00 H -ATOM 61 H2'' DA A 2 -12.006 -3.871 -2.986 1.00 0.00 H -ATOM 62 O3' DA A 2 -12.691 -6.211 -2.812 1.00 0.00 O -ATOM 63 P DA A 3 -11.781 -6.455 -4.253 1.00 0.00 P -ATOM 64 OP1 DA A 3 -11.966 -5.147 -5.011 1.00 0.00 O -ATOM 65 OP2 DA A 3 -12.236 -7.748 -4.834 1.00 0.00 O -ATOM 66 O5' DA A 3 -10.230 -6.564 -3.900 1.00 0.00 O -ATOM 67 C5' DA A 3 -9.307 -5.568 -3.701 1.00 0.00 C -ATOM 68 H5' DA A 3 -8.588 -5.592 -4.525 1.00 0.00 H -ATOM 69 H5'' DA A 3 -9.812 -4.644 -3.555 1.00 0.00 H -ATOM 70 C4' DA A 3 -8.449 -5.702 -2.465 1.00 0.00 C -ATOM 71 H4' DA A 3 -9.061 -6.142 -1.779 1.00 0.00 H -ATOM 72 O4' DA A 3 -7.200 -6.346 -2.927 1.00 0.00 O -ATOM 73 C1' DA A 3 -6.054 -5.634 -2.664 1.00 0.00 C -ATOM 74 H1' DA A 3 -5.609 -6.127 -1.805 1.00 0.00 H -ATOM 75 N9 DA A 3 -5.030 -5.576 -3.613 1.00 0.00 N -ATOM 76 C8 DA A 3 -5.046 -5.466 -5.019 1.00 0.00 C -ATOM 77 H8 DA A 3 -5.884 -5.202 -5.423 1.00 0.00 H -ATOM 78 N7 DA A 3 -4.010 -5.204 -5.690 1.00 0.00 N -ATOM 79 C5 DA A 3 -3.055 -5.061 -4.639 1.00 0.00 C -ATOM 80 C6 DA A 3 -1.754 -4.797 -4.526 1.00 0.00 C -ATOM 81 N6 DA A 3 -1.054 -4.266 -5.371 1.00 0.00 N -ATOM 82 H61 DA A 3 -0.386 -3.810 -4.776 1.00 0.00 H -ATOM 83 H62 DA A 3 -1.681 -3.804 -6.081 1.00 0.00 H -ATOM 84 N1 DA A 3 -1.121 -4.910 -3.296 1.00 0.00 N -ATOM 85 C2 DA A 3 -1.735 -5.273 -2.363 1.00 0.00 C -ATOM 86 H2 DA A 3 -1.179 -5.458 -1.428 1.00 0.00 H -ATOM 87 N3 DA A 3 -3.077 -5.503 -2.188 1.00 0.00 N -ATOM 88 C4 DA A 3 -3.665 -5.371 -3.356 1.00 0.00 C -ATOM 89 C3' DA A 3 -7.907 -4.437 -1.734 1.00 0.00 C -ATOM 90 H3' DA A 3 -8.482 -3.752 -1.952 1.00 0.00 H -ATOM 91 C2' DA A 3 -6.555 -4.130 -2.400 1.00 0.00 C -ATOM 92 H2' DA A 3 -6.941 -3.705 -3.364 1.00 0.00 H -ATOM 93 H2'' DA A 3 -5.998 -3.399 -1.705 1.00 0.00 H -ATOM 94 O3' DA A 3 -7.693 -4.564 -0.279 1.00 0.00 O -ATOM 95 P DC A 4 -8.545 -3.532 0.710 1.00 0.00 P -ATOM 96 OP1 DC A 4 -8.630 -4.108 2.087 1.00 0.00 O -ATOM 97 OP2 DC A 4 -9.725 -3.030 -0.012 1.00 0.00 O -ATOM 98 O5' DC A 4 -7.512 -2.309 0.937 1.00 0.00 O -ATOM 99 C5' DC A 4 -7.284 -1.343 -0.038 1.00 0.00 C -ATOM 100 H5' DC A 4 -6.228 -0.854 0.327 1.00 0.00 H -ATOM 101 H5'' DC A 4 -7.023 -1.856 -0.903 1.00 0.00 H -ATOM 102 C4' DC A 4 -8.374 -0.194 -0.012 1.00 0.00 C -ATOM 103 H4' DC A 4 -9.105 -0.609 -0.708 1.00 0.00 H -ATOM 104 O4' DC A 4 -9.028 -0.018 1.198 1.00 0.00 O -ATOM 105 C1' DC A 4 -8.604 1.151 1.715 1.00 0.00 C -ATOM 106 H1' DC A 4 -9.354 1.843 1.947 1.00 0.00 H -ATOM 107 N1 DC A 4 -7.785 1.038 2.979 1.00 0.00 N -ATOM 108 C6 DC A 4 -6.405 0.589 2.905 1.00 0.00 C -ATOM 109 H6 DC A 4 -6.107 0.685 1.842 1.00 0.00 H -ATOM 110 C5 DC A 4 -5.846 -0.066 3.944 1.00 0.00 C -ATOM 111 H5 DC A 4 -4.829 -0.437 3.824 1.00 0.00 H -ATOM 112 C4 DC A 4 -6.689 -0.026 5.056 1.00 0.00 C -ATOM 113 N4 DC A 4 -6.187 -0.365 6.188 1.00 0.00 N -ATOM 114 H41 DC A 4 -5.145 -0.365 6.099 1.00 0.00 H -ATOM 115 H42 DC A 4 -6.713 -0.080 7.035 1.00 0.00 H -ATOM 116 N3 DC A 4 -7.816 0.530 5.301 1.00 0.00 N -ATOM 117 C2 DC A 4 -8.452 1.133 4.184 1.00 0.00 C -ATOM 118 O2 DC A 4 -9.487 1.645 4.465 1.00 0.00 O -ATOM 119 C3' DC A 4 -8.145 1.179 -0.620 1.00 0.00 C -ATOM 120 H3' DC A 4 -7.176 0.959 -1.107 1.00 0.00 H -ATOM 121 C2' DC A 4 -7.967 2.024 0.624 1.00 0.00 C -ATOM 122 H2' DC A 4 -6.985 2.157 0.770 1.00 0.00 H -ATOM 123 H2'' DC A 4 -8.389 3.000 0.467 1.00 0.00 H -ATOM 124 O3' DC A 4 -9.156 1.789 -1.471 1.00 0.00 O -ATOM 125 P DG A 5 -9.298 1.319 -2.985 1.00 0.00 P -ATOM 126 OP1 DG A 5 -9.641 2.654 -3.654 1.00 0.00 O -ATOM 127 OP2 DG A 5 -10.322 0.301 -2.907 1.00 0.00 O -ATOM 128 O5' DG A 5 -7.947 0.514 -3.575 1.00 0.00 O -ATOM 129 C5' DG A 5 -6.697 1.223 -3.961 1.00 0.00 C -ATOM 130 H5' DG A 5 -6.071 1.271 -3.236 1.00 0.00 H -ATOM 131 H5'' DG A 5 -6.756 2.389 -4.179 1.00 0.00 H -ATOM 132 C4' DG A 5 -5.997 0.263 -4.959 1.00 0.00 C -ATOM 133 H4' DG A 5 -5.775 -0.656 -4.573 1.00 0.00 H -ATOM 134 O4' DG A 5 -6.934 0.134 -5.934 1.00 0.00 O -ATOM 135 C1' DG A 5 -6.602 1.140 -6.976 1.00 0.00 C -ATOM 136 H1' DG A 5 -6.618 0.428 -7.891 1.00 0.00 H -ATOM 137 N9 DG A 5 -7.697 2.227 -7.259 1.00 0.00 N -ATOM 138 C8 DG A 5 -7.512 3.543 -7.566 1.00 0.00 C -ATOM 139 H8 DG A 5 -6.531 3.978 -7.569 1.00 0.00 H -ATOM 140 N7 DG A 5 -8.552 4.295 -7.524 1.00 0.00 N -ATOM 141 C5 DG A 5 -9.517 3.401 -7.018 1.00 0.00 C -ATOM 142 C6 DG A 5 -10.926 3.517 -6.537 1.00 0.00 C -ATOM 143 O6 DG A 5 -11.678 4.500 -6.489 1.00 0.00 O -ATOM 144 N1 DG A 5 -11.292 2.349 -5.944 1.00 0.00 N -ATOM 145 H1 DG A 5 -11.682 2.521 -5.095 1.00 0.00 H -ATOM 146 C2 DG A 5 -10.694 1.190 -6.108 1.00 0.00 C -ATOM 147 N2 DG A 5 -11.246 0.251 -5.411 1.00 0.00 N -ATOM 148 H21 DG A 5 -11.249 0.344 -4.421 1.00 0.00 H -ATOM 149 H22 DG A 5 -10.640 -0.580 -5.482 1.00 0.00 H -ATOM 150 N3 DG A 5 -9.607 0.897 -6.726 1.00 0.00 N -ATOM 151 C4 DG A 5 -9.007 2.086 -6.986 1.00 0.00 C -ATOM 152 C3' DG A 5 -4.624 0.716 -5.610 1.00 0.00 C -ATOM 153 H3' DG A 5 -4.102 1.293 -4.857 1.00 0.00 H -ATOM 154 C2' DG A 5 -5.222 1.712 -6.665 1.00 0.00 C -ATOM 155 H2' DG A 5 -5.037 2.697 -6.350 1.00 0.00 H -ATOM 156 H2'' DG A 5 -4.623 1.551 -7.465 1.00 0.00 H -ATOM 157 O3' DG A 5 -3.993 -0.158 -6.362 1.00 0.00 O -ATOM 158 P DT A 6 -3.738 -1.732 -6.093 1.00 0.00 P -ATOM 159 OP1 DT A 6 -2.386 -2.234 -6.470 1.00 0.00 O -ATOM 160 OP2 DT A 6 -4.958 -2.389 -6.601 1.00 0.00 O -ATOM 161 O5' DT A 6 -3.799 -1.968 -4.519 1.00 0.00 O -ATOM 162 C5' DT A 6 -2.742 -1.453 -3.624 1.00 0.00 C -ATOM 163 H5' DT A 6 -2.195 -2.363 -3.595 1.00 0.00 H -ATOM 164 H5'' DT A 6 -2.243 -0.366 -4.111 1.00 0.00 H -ATOM 165 C4' DT A 6 -3.421 -1.189 -2.314 1.00 0.00 C -ATOM 166 H4' DT A 6 -4.311 -0.342 -2.420 1.00 0.00 H -ATOM 167 O4' DT A 6 -3.510 -2.205 -1.327 1.00 0.00 O -ATOM 168 C1' DT A 6 -3.356 -1.601 -0.100 1.00 0.00 C -ATOM 169 H1' DT A 6 -4.322 -0.992 0.114 1.00 0.00 H -ATOM 170 N1 DT A 6 -3.261 -2.616 1.053 1.00 0.00 N -ATOM 171 C6 DT A 6 -4.315 -2.725 1.949 1.00 0.00 C -ATOM 172 H6 DT A 6 -5.125 -2.196 1.899 1.00 0.00 H -ATOM 173 C5 DT A 6 -4.043 -3.404 3.091 1.00 0.00 C -ATOM 174 C7 DT A 6 -4.956 -3.393 4.256 1.00 0.00 C -ATOM 175 H71 DT A 6 -6.023 -3.220 3.855 1.00 0.00 H -ATOM 176 H72 DT A 6 -5.145 -4.389 4.726 1.00 0.00 H -ATOM 177 H73 DT A 6 -4.790 -2.344 4.751 1.00 0.00 H -ATOM 178 C4 DT A 6 -2.948 -4.410 3.147 1.00 0.00 C -ATOM 179 O4 DT A 6 -2.866 -5.300 3.965 1.00 0.00 O -ATOM 180 N3 DT A 6 -2.199 -4.454 2.127 1.00 0.00 N -ATOM 181 H3 DT A 6 -1.326 -5.130 2.118 1.00 0.00 H -ATOM 182 C2 DT A 6 -2.166 -3.508 1.083 1.00 0.00 C -ATOM 183 O2 DT A 6 -1.327 -3.710 0.129 1.00 0.00 O -ATOM 184 C3' DT A 6 -2.217 -0.411 -1.657 1.00 0.00 C -ATOM 185 H3' DT A 6 -1.283 -0.354 -2.103 1.00 0.00 H -ATOM 186 C2' DT A 6 -2.215 -0.726 -0.203 1.00 0.00 C -ATOM 187 H2' DT A 6 -1.266 -1.177 0.041 1.00 0.00 H -ATOM 188 H2'' DT A 6 -2.197 0.151 0.604 1.00 0.00 H -ATOM 189 O3' DT A 6 -2.421 1.066 -1.723 1.00 0.00 O -ATOM 190 P DA A 7 -3.401 2.063 -1.025 1.00 0.00 P -ATOM 191 OP1 DA A 7 -2.855 2.988 0.032 1.00 0.00 O -ATOM 192 OP2 DA A 7 -4.505 1.205 -0.652 1.00 0.00 O -ATOM 193 O5' DA A 7 -3.857 2.960 -2.323 1.00 0.00 O -ATOM 194 C5' DA A 7 -3.001 3.861 -3.033 1.00 0.00 C -ATOM 195 H5' DA A 7 -2.940 4.823 -2.630 1.00 0.00 H -ATOM 196 H5'' DA A 7 -1.929 3.444 -3.074 1.00 0.00 H -ATOM 197 C4' DA A 7 -3.727 4.027 -4.400 1.00 0.00 C -ATOM 198 H4' DA A 7 -3.192 3.303 -4.992 1.00 0.00 H -ATOM 199 O4' DA A 7 -5.120 4.023 -4.160 1.00 0.00 O -ATOM 200 C1' DA A 7 -5.483 5.359 -3.892 1.00 0.00 C -ATOM 201 H1' DA A 7 -6.201 5.424 -4.651 1.00 0.00 H -ATOM 202 N9 DA A 7 -5.917 5.678 -2.527 1.00 0.00 N -ATOM 203 C8 DA A 7 -6.489 4.744 -1.745 1.00 0.00 C -ATOM 204 H8 DA A 7 -6.639 3.746 -2.258 1.00 0.00 H -ATOM 205 N7 DA A 7 -7.004 5.276 -0.707 1.00 0.00 N -ATOM 206 C5 DA A 7 -6.611 6.632 -0.752 1.00 0.00 C -ATOM 207 C6 DA A 7 -6.546 7.653 0.180 1.00 0.00 C -ATOM 208 N6 DA A 7 -6.957 7.615 1.379 1.00 0.00 N -ATOM 209 H61 DA A 7 -6.680 8.274 1.855 1.00 0.00 H -ATOM 210 H62 DA A 7 -7.030 6.636 1.751 1.00 0.00 H -ATOM 211 N1 DA A 7 -6.089 8.871 -0.085 1.00 0.00 N -ATOM 212 C2 DA A 7 -5.406 8.927 -1.214 1.00 0.00 C -ATOM 213 H2 DA A 7 -5.260 9.922 -1.611 1.00 0.00 H -ATOM 214 N3 DA A 7 -5.269 8.080 -2.219 1.00 0.00 N -ATOM 215 C4 DA A 7 -5.844 6.900 -1.885 1.00 0.00 C -ATOM 216 C3' DA A 7 -3.473 5.313 -5.307 1.00 0.00 C -ATOM 217 H3' DA A 7 -2.434 5.644 -5.418 1.00 0.00 H -ATOM 218 C2' DA A 7 -4.393 6.185 -4.581 1.00 0.00 C -ATOM 219 H2' DA A 7 -3.713 6.583 -3.815 1.00 0.00 H -ATOM 220 H2'' DA A 7 -4.866 7.121 -5.041 1.00 0.00 H -ATOM 221 O3' DA A 7 -4.041 5.086 -6.549 1.00 0.00 O -ATOM 222 P DA A 8 -3.841 5.983 -7.810 1.00 0.00 P -ATOM 223 OP1 DA A 8 -3.234 7.316 -7.401 1.00 0.00 O -ATOM 224 OP2 DA A 8 -5.041 6.022 -8.711 1.00 0.00 O -ATOM 225 O5' DA A 8 -2.752 5.177 -8.655 1.00 0.00 O -ATOM 226 C5' DA A 8 -1.418 4.879 -8.143 1.00 0.00 C -ATOM 227 H5' DA A 8 -1.010 5.504 -7.466 1.00 0.00 H -ATOM 228 H5'' DA A 8 -1.435 3.948 -7.541 1.00 0.00 H -ATOM 229 C4' DA A 8 -0.310 4.819 -9.249 1.00 0.00 C -ATOM 230 H4' DA A 8 -0.594 5.706 -9.943 1.00 0.00 H -ATOM 231 O4' DA A 8 0.888 5.096 -8.707 1.00 0.00 O -ATOM 232 C1' DA A 8 1.568 3.883 -8.434 1.00 0.00 C -ATOM 233 H1' DA A 8 2.651 4.114 -8.593 1.00 0.00 H -ATOM 234 N9 DA A 8 1.402 3.695 -6.867 1.00 0.00 N -ATOM 235 C8 DA A 8 1.889 4.486 -5.974 1.00 0.00 C -ATOM 236 H8 DA A 8 2.563 5.346 -6.162 1.00 0.00 H -ATOM 237 N7 DA A 8 1.639 4.196 -4.784 1.00 0.00 N -ATOM 238 C5 DA A 8 0.730 3.049 -4.869 1.00 0.00 C -ATOM 239 C6 DA A 8 0.175 2.079 -4.092 1.00 0.00 C -ATOM 240 N6 DA A 8 0.218 2.335 -2.683 1.00 0.00 N -ATOM 241 H61 DA A 8 0.435 3.271 -2.326 1.00 0.00 H -ATOM 242 H62 DA A 8 -0.426 1.827 -2.191 1.00 0.00 H -ATOM 243 N1 DA A 8 -0.501 1.086 -4.489 1.00 0.00 N -ATOM 244 C2 DA A 8 -0.631 0.992 -5.837 1.00 0.00 C -ATOM 245 H2 DA A 8 -1.029 0.171 -6.156 1.00 0.00 H -ATOM 246 N3 DA A 8 -0.193 1.815 -6.776 1.00 0.00 N -ATOM 247 C4 DA A 8 0.637 2.752 -6.223 1.00 0.00 C -ATOM 248 C3' DA A 8 -0.192 3.536 -10.052 1.00 0.00 C -ATOM 249 H3' DA A 8 -1.001 2.900 -9.822 1.00 0.00 H -ATOM 250 C2' DA A 8 1.046 2.808 -9.431 1.00 0.00 C -ATOM 251 H2' DA A 8 0.904 1.915 -8.812 1.00 0.00 H -ATOM 252 H2'' DA A 8 1.809 2.722 -10.242 1.00 0.00 H -ATOM 253 O3' DA A 8 -0.120 3.657 -11.516 1.00 0.00 O -ATOM 254 HO3' DA A 8 -0.443 4.480 -12.033 1.00 0.00 H +ATOM 1 HO5' DA A 1 -13.538 -10.627 2.009 1.00 0.00 H +ATOM 2 O5' DA A 1 -13.194 -10.132 2.765 1.00 0.00 O +ATOM 3 C5' DA A 1 -13.537 -8.769 2.691 1.00 0.00 C +ATOM 4 H5' DA A 1 -13.312 -8.404 3.699 1.00 0.00 H +ATOM 5 H5'' DA A 1 -14.626 -8.640 2.563 1.00 0.00 H +ATOM 6 C4' DA A 1 -12.871 -7.914 1.627 1.00 0.00 C +ATOM 7 H4' DA A 1 -13.306 -6.931 1.617 1.00 0.00 H +ATOM 8 O4' DA A 1 -11.445 -7.767 1.802 1.00 0.00 O +ATOM 9 C1' DA A 1 -10.940 -6.949 0.670 1.00 0.00 C +ATOM 10 H1' DA A 1 -10.964 -5.871 0.914 1.00 0.00 H +ATOM 11 N9 DA A 1 -9.529 -7.366 0.467 1.00 0.00 N +ATOM 12 C8 DA A 1 -8.439 -6.690 1.001 1.00 0.00 C +ATOM 13 H8 DA A 1 -8.535 -5.780 1.597 1.00 0.00 H +ATOM 14 N7 DA A 1 -7.270 -7.143 0.667 1.00 0.00 N +ATOM 15 C5 DA A 1 -7.626 -8.229 -0.136 1.00 0.00 C +ATOM 16 C6 DA A 1 -6.882 -9.139 -0.910 1.00 0.00 C +ATOM 17 N6 DA A 1 -5.582 -9.035 -1.052 1.00 0.00 N +ATOM 18 H61 DA A 1 -5.199 -9.658 -1.798 1.00 0.00 H +ATOM 19 H62 DA A 1 -5.126 -8.146 -0.837 1.00 0.00 H +ATOM 20 N1 DA A 1 -7.448 -10.059 -1.708 1.00 0.00 N +ATOM 21 C2 DA A 1 -8.800 -10.061 -1.657 1.00 0.00 C +ATOM 22 H2 DA A 1 -9.300 -10.776 -2.352 1.00 0.00 H +ATOM 23 N3 DA A 1 -9.634 -9.360 -0.972 1.00 0.00 N +ATOM 24 C4 DA A 1 -8.989 -8.402 -0.306 1.00 0.00 C +ATOM 25 C3' DA A 1 -12.919 -8.408 0.163 1.00 0.00 C +ATOM 26 H3' DA A 1 -12.391 -9.371 0.183 1.00 0.00 H +ATOM 27 C2' DA A 1 -11.949 -7.313 -0.372 1.00 0.00 C +ATOM 28 H2' DA A 1 -11.533 -7.722 -1.268 1.00 0.00 H +ATOM 29 H2'' DA A 1 -12.507 -6.452 -0.629 1.00 0.00 H +ATOM 30 O3' DA A 1 -14.172 -8.653 -0.421 1.00 0.00 O +ATOM 31 P DA A 2 -15.391 -7.653 -0.619 1.00 0.00 P +ATOM 32 OP1 DA A 2 -15.800 -7.134 0.672 1.00 0.00 O +ATOM 33 OP2 DA A 2 -16.401 -8.367 -1.425 1.00 0.00 O +ATOM 34 O5' DA A 2 -14.849 -6.486 -1.526 1.00 0.00 O +ATOM 35 C5' DA A 2 -14.715 -6.610 -2.932 1.00 0.00 C +ATOM 36 H5' DA A 2 -15.683 -6.840 -3.277 1.00 0.00 H +ATOM 37 H5'' DA A 2 -14.097 -7.464 -3.102 1.00 0.00 H +ATOM 38 C4' DA A 2 -14.171 -5.310 -3.625 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.375 -5.320 -4.699 1.00 0.00 H +ATOM 40 O4' DA A 2 -14.713 -4.058 -3.009 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.605 -3.168 -2.964 1.00 0.00 C +ATOM 42 H1' DA A 2 -13.462 -2.790 -3.977 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.786 -2.115 -1.965 1.00 0.00 N +ATOM 44 C8 DA A 2 -13.531 -2.097 -0.567 1.00 0.00 C +ATOM 45 H8 DA A 2 -13.234 -2.929 0.062 1.00 0.00 H +ATOM 46 N7 DA A 2 -13.654 -0.903 -0.062 1.00 0.00 N +ATOM 47 C5 DA A 2 -13.788 -0.079 -1.241 1.00 0.00 C +ATOM 48 C6 DA A 2 -13.783 1.316 -1.415 1.00 0.00 C +ATOM 49 N6 DA A 2 -13.516 2.167 -0.462 1.00 0.00 N +ATOM 50 H61 DA A 2 -13.184 3.141 -0.777 1.00 0.00 H +ATOM 51 H62 DA A 2 -13.152 1.834 0.430 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.940 1.830 -2.603 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.029 1.006 -3.657 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.204 1.447 -4.637 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.164 -0.316 -3.634 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.974 -0.832 -2.367 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.653 -5.233 -3.556 1.00 0.00 C +ATOM 58 H3' DA A 2 -12.190 -6.102 -3.026 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.385 -4.035 -2.662 1.00 0.00 C +ATOM 60 H2' DA A 2 -12.461 -4.419 -1.583 1.00 0.00 H +ATOM 61 H2'' DA A 2 -11.490 -3.470 -2.915 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.089 -4.952 -4.845 1.00 0.00 O +ATOM 63 P DA A 3 -11.535 -6.214 -5.757 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.323 -5.716 -7.132 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.441 -7.326 -5.463 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.102 -6.638 -5.103 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.160 -5.628 -4.655 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.179 -5.844 -5.046 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.527 -4.726 -5.006 1.00 0.00 H +ATOM 70 C4' DA A 3 -9.055 -5.514 -3.072 1.00 0.00 C +ATOM 71 H4' DA A 3 -9.999 -5.960 -2.716 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.925 -6.224 -2.525 1.00 0.00 O +ATOM 73 C1' DA A 3 -7.071 -5.300 -1.846 1.00 0.00 C +ATOM 74 H1' DA A 3 -7.405 -5.231 -0.796 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.635 -5.626 -1.859 1.00 0.00 N +ATOM 76 C8 DA A 3 -4.856 -5.919 -0.764 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.167 -5.727 0.237 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.749 -6.564 -1.037 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.713 -6.555 -2.450 1.00 0.00 C +ATOM 80 C6 DA A 3 -2.883 -7.110 -3.506 1.00 0.00 C +ATOM 81 N6 DA A 3 -1.900 -7.939 -3.197 1.00 0.00 N +ATOM 82 H61 DA A 3 -1.273 -8.261 -3.915 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.564 -7.956 -2.179 1.00 0.00 H +ATOM 84 N1 DA A 3 -3.188 -7.047 -4.832 1.00 0.00 N +ATOM 85 C2 DA A 3 -4.302 -6.398 -5.135 1.00 0.00 C +ATOM 86 H2 DA A 3 -4.404 -6.165 -6.208 1.00 0.00 H +ATOM 87 N3 DA A 3 -5.193 -5.908 -4.283 1.00 0.00 N +ATOM 88 C4 DA A 3 -4.828 -5.933 -2.977 1.00 0.00 C +ATOM 89 C3' DA A 3 -8.956 -4.035 -2.518 1.00 0.00 C +ATOM 90 H3' DA A 3 -9.306 -3.261 -3.206 1.00 0.00 H +ATOM 91 C2' DA A 3 -7.400 -3.875 -2.344 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.956 -3.632 -3.302 1.00 0.00 H +ATOM 93 H2'' DA A 3 -7.179 -3.141 -1.545 1.00 0.00 H +ATOM 94 O3' DA A 3 -9.799 -4.055 -1.353 1.00 0.00 O +ATOM 95 P DC A 4 -9.852 -3.019 -0.205 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.483 -2.923 0.383 1.00 0.00 O +ATOM 97 OP2 DC A 4 -10.960 -3.478 0.672 1.00 0.00 O +ATOM 98 O5' DC A 4 -10.293 -1.633 -0.891 1.00 0.00 O +ATOM 99 C5' DC A 4 -9.671 -0.352 -0.580 1.00 0.00 C +ATOM 100 H5' DC A 4 -8.611 -0.564 -0.249 1.00 0.00 H +ATOM 101 H5'' DC A 4 -9.644 0.246 -1.452 1.00 0.00 H +ATOM 102 C4' DC A 4 -10.402 0.429 0.498 1.00 0.00 C +ATOM 103 H4' DC A 4 -11.419 0.464 0.095 1.00 0.00 H +ATOM 104 O4' DC A 4 -10.414 -0.267 1.753 1.00 0.00 O +ATOM 105 C1' DC A 4 -9.892 0.538 2.758 1.00 0.00 C +ATOM 106 H1' DC A 4 -10.709 0.909 3.393 1.00 0.00 H +ATOM 107 N1 DC A 4 -8.892 -0.190 3.574 1.00 0.00 N +ATOM 108 C6 DC A 4 -8.292 -1.380 3.185 1.00 0.00 C +ATOM 109 H6 DC A 4 -8.461 -1.773 2.210 1.00 0.00 H +ATOM 110 C5 DC A 4 -7.427 -2.014 4.058 1.00 0.00 C +ATOM 111 H5 DC A 4 -7.036 -3.002 3.747 1.00 0.00 H +ATOM 112 C4 DC A 4 -7.237 -1.491 5.341 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.363 -2.044 6.165 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.776 -2.784 5.817 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.052 -1.457 6.887 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.887 -0.382 5.753 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.820 0.111 4.903 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.640 0.879 5.398 1.00 0.00 O +ATOM 119 C3' DC A 4 -9.901 1.883 0.689 1.00 0.00 C +ATOM 120 H3' DC A 4 -9.253 2.271 -0.065 1.00 0.00 H +ATOM 121 C2' DC A 4 -9.169 1.674 2.042 1.00 0.00 C +ATOM 122 H2' DC A 4 -8.127 1.349 1.881 1.00 0.00 H +ATOM 123 H2'' DC A 4 -9.192 2.596 2.608 1.00 0.00 H +ATOM 124 O3' DC A 4 -10.908 2.847 0.907 1.00 0.00 O +ATOM 125 P DG A 5 -10.936 4.356 0.250 1.00 0.00 P +ATOM 126 OP1 DG A 5 -11.324 5.303 1.314 1.00 0.00 O +ATOM 127 OP2 DG A 5 -11.770 4.346 -0.989 1.00 0.00 O +ATOM 128 O5' DG A 5 -9.481 4.780 -0.196 1.00 0.00 O +ATOM 129 C5' DG A 5 -8.451 5.123 0.739 1.00 0.00 C +ATOM 130 H5' DG A 5 -8.511 6.163 1.015 1.00 0.00 H +ATOM 131 H5'' DG A 5 -8.452 4.671 1.744 1.00 0.00 H +ATOM 132 C4' DG A 5 -7.075 4.798 0.159 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.533 4.354 0.952 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.099 3.933 -0.960 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.331 4.439 -2.050 1.00 0.00 C +ATOM 136 H1' DG A 5 -5.504 3.754 -2.263 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.103 4.639 -3.310 1.00 0.00 N +ATOM 138 C8 DG A 5 -8.415 4.958 -3.436 1.00 0.00 C +ATOM 139 H8 DG A 5 -9.115 5.150 -2.661 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.749 5.232 -4.671 1.00 0.00 N +ATOM 141 C5 DG A 5 -7.593 4.845 -5.390 1.00 0.00 C +ATOM 142 C6 DG A 5 -7.364 4.763 -6.810 1.00 0.00 C +ATOM 143 O6 DG A 5 -8.104 5.074 -7.736 1.00 0.00 O +ATOM 144 N1 DG A 5 -6.101 4.417 -7.153 1.00 0.00 N +ATOM 145 H1 DG A 5 -5.965 4.182 -8.097 1.00 0.00 H +ATOM 146 C2 DG A 5 -5.106 4.321 -6.273 1.00 0.00 C +ATOM 147 N2 DG A 5 -3.926 3.991 -6.704 1.00 0.00 N +ATOM 148 H21 DG A 5 -3.840 3.525 -7.620 1.00 0.00 H +ATOM 149 H22 DG A 5 -3.175 3.863 -6.024 1.00 0.00 H +ATOM 150 N3 DG A 5 -5.234 4.389 -4.946 1.00 0.00 N +ATOM 151 C4 DG A 5 -6.550 4.620 -4.567 1.00 0.00 C +ATOM 152 C3' DG A 5 -6.362 6.096 -0.360 1.00 0.00 C +ATOM 153 H3' DG A 5 -7.131 6.841 -0.664 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.554 5.687 -1.642 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.557 6.446 -2.463 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.514 5.490 -1.419 1.00 0.00 H +ATOM 157 O3' DG A 5 -5.452 6.542 0.613 1.00 0.00 O +ATOM 158 P DT A 6 -5.598 7.832 1.505 1.00 0.00 P +ATOM 159 OP1 DT A 6 -6.140 8.935 0.658 1.00 0.00 O +ATOM 160 OP2 DT A 6 -4.305 7.982 2.194 1.00 0.00 O +ATOM 161 O5' DT A 6 -6.588 7.469 2.698 1.00 0.00 O +ATOM 162 C5' DT A 6 -6.234 6.346 3.591 1.00 0.00 C +ATOM 163 H5' DT A 6 -6.597 5.420 3.212 1.00 0.00 H +ATOM 164 H5'' DT A 6 -5.148 6.287 3.652 1.00 0.00 H +ATOM 165 C4' DT A 6 -6.668 6.564 5.061 1.00 0.00 C +ATOM 166 H4' DT A 6 -7.647 7.071 5.072 1.00 0.00 H +ATOM 167 O4' DT A 6 -6.835 5.297 5.602 1.00 0.00 O +ATOM 168 C1' DT A 6 -6.209 5.332 6.882 1.00 0.00 C +ATOM 169 H1' DT A 6 -6.796 5.866 7.582 1.00 0.00 H +ATOM 170 N1 DT A 6 -5.929 3.928 7.307 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.652 3.400 7.302 1.00 0.00 C +ATOM 172 H6 DT A 6 -3.787 4.044 7.021 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.422 2.104 7.571 1.00 0.00 C +ATOM 174 C7 DT A 6 -3.029 1.486 7.649 1.00 0.00 C +ATOM 175 H71 DT A 6 -2.261 2.136 7.213 1.00 0.00 H +ATOM 176 H72 DT A 6 -2.743 1.156 8.639 1.00 0.00 H +ATOM 177 H73 DT A 6 -3.035 0.616 7.012 1.00 0.00 H +ATOM 178 C4 DT A 6 -5.512 1.163 7.791 1.00 0.00 C +ATOM 179 O4 DT A 6 -5.510 -0.022 8.167 1.00 0.00 O +ATOM 180 N3 DT A 6 -6.755 1.808 7.708 1.00 0.00 N +ATOM 181 H3 DT A 6 -7.518 1.194 7.517 1.00 0.00 H +ATOM 182 C2 DT A 6 -7.049 3.105 7.499 1.00 0.00 C +ATOM 183 O2 DT A 6 -8.180 3.537 7.794 1.00 0.00 O +ATOM 184 C3' DT A 6 -5.603 7.336 5.851 1.00 0.00 C +ATOM 185 H3' DT A 6 -4.833 7.708 5.175 1.00 0.00 H +ATOM 186 C2' DT A 6 -5.000 6.244 6.666 1.00 0.00 C +ATOM 187 H2' DT A 6 -4.270 5.744 5.987 1.00 0.00 H +ATOM 188 H2'' DT A 6 -4.474 6.655 7.526 1.00 0.00 H +ATOM 189 O3' DT A 6 -6.171 8.458 6.518 1.00 0.00 O +ATOM 190 P DA A 7 -5.954 8.967 8.088 1.00 0.00 P +ATOM 191 OP1 DA A 7 -6.307 7.846 8.994 1.00 0.00 O +ATOM 192 OP2 DA A 7 -6.628 10.297 8.269 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.423 9.172 8.255 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.758 10.318 7.758 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.733 11.091 8.512 1.00 0.00 H +ATOM 196 H5'' DA A 7 -4.345 10.727 6.951 1.00 0.00 H +ATOM 197 C4' DA A 7 -2.299 10.005 7.238 1.00 0.00 C +ATOM 198 H4' DA A 7 -1.613 9.472 7.896 1.00 0.00 H +ATOM 199 O4' DA A 7 -2.384 9.215 6.066 1.00 0.00 O +ATOM 200 C1' DA A 7 -1.699 9.825 5.006 1.00 0.00 C +ATOM 201 H1' DA A 7 -1.073 9.101 4.587 1.00 0.00 H +ATOM 202 N9 DA A 7 -2.657 10.348 4.016 1.00 0.00 N +ATOM 203 C8 DA A 7 -4.013 10.525 4.080 1.00 0.00 C +ATOM 204 H8 DA A 7 -4.568 10.330 4.922 1.00 0.00 H +ATOM 205 N7 DA A 7 -4.530 10.961 2.952 1.00 0.00 N +ATOM 206 C5 DA A 7 -3.459 10.875 2.038 1.00 0.00 C +ATOM 207 C6 DA A 7 -3.277 10.814 0.684 1.00 0.00 C +ATOM 208 N6 DA A 7 -4.217 10.743 -0.261 1.00 0.00 N +ATOM 209 H61 DA A 7 -3.870 10.366 -1.135 1.00 0.00 H +ATOM 210 H62 DA A 7 -5.076 10.249 0.084 1.00 0.00 H +ATOM 211 N1 DA A 7 -2.075 10.671 0.077 1.00 0.00 N +ATOM 212 C2 DA A 7 -1.025 10.429 0.859 1.00 0.00 C +ATOM 213 H2 DA A 7 0.014 10.298 0.473 1.00 0.00 H +ATOM 214 N3 DA A 7 -1.046 10.398 2.190 1.00 0.00 N +ATOM 215 C4 DA A 7 -2.304 10.575 2.710 1.00 0.00 C +ATOM 216 C3' DA A 7 -1.666 11.360 6.897 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.449 12.059 6.624 1.00 0.00 H +ATOM 218 C2' DA A 7 -0.854 10.847 5.707 1.00 0.00 C +ATOM 219 H2' DA A 7 -0.579 11.707 5.053 1.00 0.00 H +ATOM 220 H2'' DA A 7 0.097 10.398 6.142 1.00 0.00 H +ATOM 221 O3' DA A 7 -0.785 11.844 7.897 1.00 0.00 O +ATOM 222 P DA A 8 0.162 13.198 7.658 1.00 0.00 P +ATOM 223 OP1 DA A 8 0.779 13.610 8.949 1.00 0.00 O +ATOM 224 OP2 DA A 8 -0.699 14.198 7.025 1.00 0.00 O +ATOM 225 O5' DA A 8 1.322 12.656 6.752 1.00 0.00 O +ATOM 226 C5' DA A 8 2.292 11.755 7.252 1.00 0.00 C +ATOM 227 H5' DA A 8 2.848 12.226 8.050 1.00 0.00 H +ATOM 228 H5'' DA A 8 1.773 10.942 7.679 1.00 0.00 H +ATOM 229 C4' DA A 8 3.141 11.272 5.998 1.00 0.00 C +ATOM 230 H4' DA A 8 3.890 10.625 6.399 1.00 0.00 H +ATOM 231 O4' DA A 8 2.456 10.437 5.116 1.00 0.00 O +ATOM 232 C1' DA A 8 3.306 10.177 4.007 1.00 0.00 C +ATOM 233 H1' DA A 8 4.235 9.659 4.166 1.00 0.00 H +ATOM 234 N9 DA A 8 2.543 9.393 2.997 1.00 0.00 N +ATOM 235 C8 DA A 8 1.654 8.374 3.225 1.00 0.00 C +ATOM 236 H8 DA A 8 1.415 8.023 4.208 1.00 0.00 H +ATOM 237 N7 DA A 8 1.166 7.807 2.135 1.00 0.00 N +ATOM 238 C5 DA A 8 1.766 8.496 1.104 1.00 0.00 C +ATOM 239 C6 DA A 8 1.697 8.423 -0.304 1.00 0.00 C +ATOM 240 N6 DA A 8 0.886 7.598 -0.976 1.00 0.00 N +ATOM 241 H61 DA A 8 0.968 7.637 -1.953 1.00 0.00 H +ATOM 242 H62 DA A 8 0.270 6.945 -0.482 1.00 0.00 H +ATOM 243 N1 DA A 8 2.388 9.298 -1.087 1.00 0.00 N +ATOM 244 C2 DA A 8 3.208 10.063 -0.434 1.00 0.00 C +ATOM 245 H2 DA A 8 3.848 10.759 -0.990 1.00 0.00 H +ATOM 246 N3 DA A 8 3.418 10.280 0.872 1.00 0.00 N +ATOM 247 C4 DA A 8 2.657 9.454 1.605 1.00 0.00 C +ATOM 248 C3' DA A 8 3.754 12.319 5.066 1.00 0.00 C +ATOM 249 H3' DA A 8 3.167 13.225 5.029 1.00 0.00 H +ATOM 250 C2' DA A 8 3.740 11.610 3.679 1.00 0.00 C +ATOM 251 H2' DA A 8 3.071 12.120 2.998 1.00 0.00 H +ATOM 252 H2'' DA A 8 4.685 11.544 3.217 1.00 0.00 H +ATOM 253 O3' DA A 8 5.132 12.698 5.302 1.00 0.00 O +ATOM 254 HO3' DA A 8 5.588 11.861 5.392 1.00 0.00 H TER 255 DA A 8 -ATOM 256 HO5' DA B 1 -6.772 -0.484 10.746 1.00 0.00 H -ATOM 257 O5' DA B 1 -7.094 0.169 11.405 1.00 0.00 O -ATOM 258 C5' DA B 1 -6.303 1.270 11.049 1.00 0.00 C -ATOM 259 H5' DA B 1 -5.283 0.838 11.135 1.00 0.00 H -ATOM 260 H5'' DA B 1 -6.453 2.123 11.736 1.00 0.00 H -ATOM 261 C4' DA B 1 -6.504 1.884 9.611 1.00 0.00 C -ATOM 262 H4' DA B 1 -7.543 2.044 9.310 1.00 0.00 H -ATOM 263 O4' DA B 1 -5.741 1.118 8.687 1.00 0.00 O -ATOM 264 C1' DA B 1 -4.454 1.561 8.634 1.00 0.00 C -ATOM 265 H1' DA B 1 -3.884 0.912 9.172 1.00 0.00 H -ATOM 266 N9 DA B 1 -3.915 1.615 7.161 1.00 0.00 N -ATOM 267 C8 DA B 1 -3.877 2.624 6.209 1.00 0.00 C -ATOM 268 H8 DA B 1 -4.171 3.644 6.560 1.00 0.00 H -ATOM 269 N7 DA B 1 -3.459 2.307 4.985 1.00 0.00 N -ATOM 270 C5 DA B 1 -2.994 1.029 5.258 1.00 0.00 C -ATOM 271 C6 DA B 1 -2.387 0.136 4.425 1.00 0.00 C -ATOM 272 N6 DA B 1 -2.117 0.326 3.156 1.00 0.00 N -ATOM 273 H61 DA B 1 -1.769 -0.538 2.562 1.00 0.00 H -ATOM 274 H62 DA B 1 -2.490 1.275 2.897 1.00 0.00 H -ATOM 275 N1 DA B 1 -2.152 -1.157 4.865 1.00 0.00 N -ATOM 276 C2 DA B 1 -2.516 -1.502 6.027 1.00 0.00 C -ATOM 277 H2 DA B 1 -2.371 -2.461 6.259 1.00 0.00 H -ATOM 278 N3 DA B 1 -3.074 -0.704 6.964 1.00 0.00 N -ATOM 279 C4 DA B 1 -3.283 0.567 6.495 1.00 0.00 C -ATOM 280 C3' DA B 1 -5.936 3.186 9.497 1.00 0.00 C -ATOM 281 H3' DA B 1 -6.374 3.724 8.748 1.00 0.00 H -ATOM 282 C2' DA B 1 -4.421 3.004 9.111 1.00 0.00 C -ATOM 283 H2' DA B 1 -4.010 3.826 8.618 1.00 0.00 H -ATOM 284 H2'' DA B 1 -3.844 2.969 9.949 1.00 0.00 H -ATOM 285 O3' DA B 1 -6.118 4.161 10.556 1.00 0.00 O -ATOM 286 P DA B 2 -7.511 4.981 10.876 1.00 0.00 P -ATOM 287 OP1 DA B 2 -7.473 5.381 12.293 1.00 0.00 O -ATOM 288 OP2 DA B 2 -8.666 4.333 10.309 1.00 0.00 O -ATOM 289 O5' DA B 2 -7.363 6.409 10.101 1.00 0.00 O -ATOM 290 C5' DA B 2 -7.278 6.351 8.678 1.00 0.00 C -ATOM 291 H5' DA B 2 -7.429 5.215 8.359 1.00 0.00 H -ATOM 292 H5'' DA B 2 -8.175 6.819 8.592 1.00 0.00 H -ATOM 293 C4' DA B 2 -6.053 6.886 7.989 1.00 0.00 C -ATOM 294 H4' DA B 2 -5.131 6.806 8.627 1.00 0.00 H -ATOM 295 O4' DA B 2 -5.850 6.190 6.735 1.00 0.00 O -ATOM 296 C1' DA B 2 -5.065 7.091 5.868 1.00 0.00 C -ATOM 297 H1' DA B 2 -4.041 6.985 6.264 1.00 0.00 H -ATOM 298 N9 DA B 2 -5.001 6.415 4.536 1.00 0.00 N -ATOM 299 C8 DA B 2 -5.614 5.260 4.147 1.00 0.00 C -ATOM 300 H8 DA B 2 -6.358 4.564 4.690 1.00 0.00 H -ATOM 301 N7 DA B 2 -5.359 4.990 2.926 1.00 0.00 N -ATOM 302 C5 DA B 2 -4.408 6.033 2.524 1.00 0.00 C -ATOM 303 C6 DA B 2 -3.724 6.260 1.202 1.00 0.00 C -ATOM 304 N6 DA B 2 -3.649 5.577 0.123 1.00 0.00 N -ATOM 305 H61 DA B 2 -2.743 5.663 -0.322 1.00 0.00 H -ATOM 306 H62 DA B 2 -4.031 4.732 0.472 1.00 0.00 H -ATOM 307 N1 DA B 2 -2.985 7.315 1.211 1.00 0.00 N -ATOM 308 C2 DA B 2 -2.875 8.135 2.330 1.00 0.00 C -ATOM 309 H2 DA B 2 -2.239 9.108 2.194 1.00 0.00 H -ATOM 310 N3 DA B 2 -3.541 8.070 3.367 1.00 0.00 N -ATOM 311 C4 DA B 2 -4.317 6.953 3.455 1.00 0.00 C -ATOM 312 C3' DA B 2 -6.239 8.341 7.613 1.00 0.00 C -ATOM 313 H3' DA B 2 -7.162 8.984 7.771 1.00 0.00 H -ATOM 314 C2' DA B 2 -5.804 8.428 6.113 1.00 0.00 C -ATOM 315 H2' DA B 2 -6.525 8.429 5.449 1.00 0.00 H -ATOM 316 H2'' DA B 2 -5.062 9.123 5.851 1.00 0.00 H -ATOM 317 O3' DA B 2 -5.213 9.015 8.426 1.00 0.00 O -ATOM 318 P DA B 3 -4.794 10.596 8.324 1.00 0.00 P -ATOM 319 OP1 DA B 3 -4.586 11.123 9.670 1.00 0.00 O -ATOM 320 OP2 DA B 3 -5.849 11.191 7.497 1.00 0.00 O -ATOM 321 O5' DA B 3 -3.404 10.650 7.558 1.00 0.00 O -ATOM 322 C5' DA B 3 -2.536 9.521 7.273 1.00 0.00 C -ATOM 323 H5' DA B 3 -2.239 9.197 8.364 1.00 0.00 H -ATOM 324 H5'' DA B 3 -2.988 8.783 6.549 1.00 0.00 H -ATOM 325 C4' DA B 3 -1.034 9.779 6.975 1.00 0.00 C -ATOM 326 H4' DA B 3 -0.744 10.526 7.609 1.00 0.00 H -ATOM 327 O4' DA B 3 -0.242 8.521 7.258 1.00 0.00 O -ATOM 328 C1' DA B 3 0.232 8.015 6.051 1.00 0.00 C -ATOM 329 H1' DA B 3 1.279 7.572 6.316 1.00 0.00 H -ATOM 330 N9 DA B 3 -0.645 7.095 5.429 1.00 0.00 N -ATOM 331 C8 DA B 3 -1.460 6.201 6.196 1.00 0.00 C -ATOM 332 H8 DA B 3 -1.921 6.505 7.059 1.00 0.00 H -ATOM 333 N7 DA B 3 -2.023 5.320 5.430 1.00 0.00 N -ATOM 334 C5 DA B 3 -1.282 5.271 4.274 1.00 0.00 C -ATOM 335 C6 DA B 3 -1.264 4.445 3.053 1.00 0.00 C -ATOM 336 N6 DA B 3 -2.172 3.564 2.738 1.00 0.00 N -ATOM 337 H61 DA B 3 -2.261 3.254 1.773 1.00 0.00 H -ATOM 338 H62 DA B 3 -2.926 3.309 3.408 1.00 0.00 H -ATOM 339 N1 DA B 3 -0.385 4.679 2.092 1.00 0.00 N -ATOM 340 C2 DA B 3 0.435 5.712 2.415 1.00 0.00 C -ATOM 341 H2 DA B 3 1.238 5.732 1.589 1.00 0.00 H -ATOM 342 N3 DA B 3 0.459 6.635 3.383 1.00 0.00 N -ATOM 343 C4 DA B 3 -0.496 6.344 4.234 1.00 0.00 C -ATOM 344 C3' DA B 3 -0.825 10.308 5.595 1.00 0.00 C -ATOM 345 H3' DA B 3 -1.633 10.179 4.932 1.00 0.00 H -ATOM 346 C2' DA B 3 0.269 9.313 5.031 1.00 0.00 C -ATOM 347 H2' DA B 3 0.383 9.087 4.003 1.00 0.00 H -ATOM 348 H2'' DA B 3 1.250 9.813 5.399 1.00 0.00 H -ATOM 349 O3' DA B 3 -0.331 11.686 5.664 1.00 0.00 O -ATOM 350 HO3' DA B 3 -0.120 11.939 4.846 1.00 0.00 H +ATOM 256 HO5' DA B 1 -5.750 -10.927 6.159 1.00 0.00 H +ATOM 257 O5' DA B 1 -4.971 -10.599 5.719 1.00 0.00 O +ATOM 258 C5' DA B 1 -5.261 -9.416 4.906 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.567 -8.609 5.590 1.00 0.00 H +ATOM 260 H5'' DA B 1 -6.024 -9.572 4.162 1.00 0.00 H +ATOM 261 C4' DA B 1 -4.008 -8.749 4.242 1.00 0.00 C +ATOM 262 H4' DA B 1 -3.328 -8.459 5.057 1.00 0.00 H +ATOM 263 O4' DA B 1 -3.317 -9.582 3.260 1.00 0.00 O +ATOM 264 C1' DA B 1 -2.631 -8.607 2.470 1.00 0.00 C +ATOM 265 H1' DA B 1 -1.888 -8.075 3.139 1.00 0.00 H +ATOM 266 N9 DA B 1 -1.852 -9.224 1.342 1.00 0.00 N +ATOM 267 C8 DA B 1 -2.181 -9.267 -0.006 1.00 0.00 C +ATOM 268 H8 DA B 1 -3.092 -8.909 -0.361 1.00 0.00 H +ATOM 269 N7 DA B 1 -1.214 -9.703 -0.733 1.00 0.00 N +ATOM 270 C5 DA B 1 -0.171 -9.892 0.166 1.00 0.00 C +ATOM 271 C6 DA B 1 1.225 -10.017 0.031 1.00 0.00 C +ATOM 272 N6 DA B 1 1.909 -10.031 -1.049 1.00 0.00 N +ATOM 273 H61 DA B 1 2.759 -9.505 -0.898 1.00 0.00 H +ATOM 274 H62 DA B 1 1.410 -9.717 -1.907 1.00 0.00 H +ATOM 275 N1 DA B 1 1.993 -9.952 1.110 1.00 0.00 N +ATOM 276 C2 DA B 1 1.407 -9.833 2.290 1.00 0.00 C +ATOM 277 H2 DA B 1 2.110 -9.811 3.117 1.00 0.00 H +ATOM 278 N3 DA B 1 0.100 -9.797 2.628 1.00 0.00 N +ATOM 279 C4 DA B 1 -0.567 -9.704 1.476 1.00 0.00 C +ATOM 280 C3' DA B 1 -4.418 -7.501 3.493 1.00 0.00 C +ATOM 281 H3' DA B 1 -5.473 -7.530 3.402 1.00 0.00 H +ATOM 282 C2' DA B 1 -3.731 -7.600 2.152 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.469 -8.045 1.493 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.238 -6.709 1.766 1.00 0.00 H +ATOM 285 O3' DA B 1 -3.917 -6.394 4.162 1.00 0.00 O +ATOM 286 P DA B 2 -4.827 -5.114 4.495 1.00 0.00 P +ATOM 287 OP1 DA B 2 -4.082 -4.077 5.232 1.00 0.00 O +ATOM 288 OP2 DA B 2 -6.095 -5.636 5.024 1.00 0.00 O +ATOM 289 O5' DA B 2 -5.098 -4.566 2.991 1.00 0.00 O +ATOM 290 C5' DA B 2 -4.098 -3.831 2.235 1.00 0.00 C +ATOM 291 H5' DA B 2 -3.435 -4.536 1.768 1.00 0.00 H +ATOM 292 H5'' DA B 2 -3.583 -3.152 2.925 1.00 0.00 H +ATOM 293 C4' DA B 2 -4.761 -2.964 1.087 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.389 -3.539 0.414 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.516 -1.923 1.729 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.363 -0.585 1.229 1.00 0.00 C +ATOM 297 H1' DA B 2 -6.243 -0.229 0.735 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.910 0.223 2.338 1.00 0.00 N +ATOM 299 C8 DA B 2 -4.741 -0.212 3.648 1.00 0.00 C +ATOM 300 H8 DA B 2 -4.859 -1.256 3.999 1.00 0.00 H +ATOM 301 N7 DA B 2 -4.283 0.669 4.469 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.152 1.800 3.688 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.511 3.003 3.809 1.00 0.00 C +ATOM 304 N6 DA B 2 -2.697 3.278 4.807 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.036 4.000 4.643 1.00 0.00 H +ATOM 306 H62 DA B 2 -2.453 2.548 5.408 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.545 3.896 2.881 1.00 0.00 N +ATOM 308 C2 DA B 2 -4.110 3.619 1.716 1.00 0.00 C +ATOM 309 H2 DA B 2 -4.072 4.379 0.916 1.00 0.00 H +ATOM 310 N3 DA B 2 -4.630 2.427 1.349 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.598 1.535 2.389 1.00 0.00 C +ATOM 312 C3' DA B 2 -3.770 -2.172 0.188 1.00 0.00 C +ATOM 313 H3' DA B 2 -2.851 -2.197 0.732 1.00 0.00 H +ATOM 314 C2' DA B 2 -4.387 -0.789 0.027 1.00 0.00 C +ATOM 315 H2' DA B 2 -3.601 0.006 -0.082 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.994 -0.793 -0.894 1.00 0.00 H +ATOM 317 O3' DA B 2 -3.510 -2.991 -0.964 1.00 0.00 O +ATOM 318 P DA B 3 -3.554 -2.533 -2.473 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.870 -2.025 -2.831 1.00 0.00 O +ATOM 320 OP2 DA B 3 -2.939 -3.606 -3.289 1.00 0.00 O +ATOM 321 O5' DA B 3 -2.599 -1.305 -2.498 1.00 0.00 O +ATOM 322 C5' DA B 3 -1.203 -1.445 -2.466 1.00 0.00 C +ATOM 323 H5' DA B 3 -0.880 -2.000 -1.665 1.00 0.00 H +ATOM 324 H5'' DA B 3 -0.948 -1.852 -3.400 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.603 0.002 -2.362 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.858 0.612 -3.220 1.00 0.00 H +ATOM 327 O4' DA B 3 -1.079 0.596 -1.210 1.00 0.00 O +ATOM 328 C1' DA B 3 -0.054 1.188 -0.360 1.00 0.00 C +ATOM 329 H1' DA B 3 -0.116 2.265 -0.382 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.363 0.710 1.021 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.087 1.269 2.038 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.423 2.309 2.052 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.438 0.505 2.999 1.00 0.00 N +ATOM 334 C5 DA B 3 -0.984 -0.711 2.560 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.119 -1.967 3.115 1.00 0.00 C +ATOM 336 N6 DA B 3 -1.585 -2.228 4.310 1.00 0.00 N +ATOM 337 H61 DA B 3 -1.949 -3.129 4.576 1.00 0.00 H +ATOM 338 H62 DA B 3 -1.963 -1.421 4.737 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.712 -2.999 2.443 1.00 0.00 N +ATOM 340 C2 DA B 3 -0.015 -2.795 1.369 1.00 0.00 C +ATOM 341 H2 DA B 3 0.408 -3.676 0.891 1.00 0.00 H +ATOM 342 N3 DA B 3 0.282 -1.679 0.768 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.265 -0.596 1.418 1.00 0.00 C +ATOM 344 C3' DA B 3 0.899 0.050 -2.240 1.00 0.00 C +ATOM 345 H3' DA B 3 1.278 -0.965 -2.111 1.00 0.00 H +ATOM 346 C2' DA B 3 1.288 0.758 -0.932 1.00 0.00 C +ATOM 347 H2' DA B 3 1.706 0.072 -0.228 1.00 0.00 H +ATOM 348 H2'' DA B 3 1.903 1.621 -1.110 1.00 0.00 H +ATOM 349 O3' DA B 3 1.522 0.753 -3.324 1.00 0.00 O +ATOM 350 HO3' DA B 3 1.442 0.144 -4.047 1.00 0.00 H TER 351 DA B 3 -ATOM 352 HO5' DC C 1 1.867 3.448 0.455 1.00 0.00 H -ATOM 353 O5' DC C 1 2.345 4.220 0.303 1.00 0.00 O -ATOM 354 C5' DC C 1 3.737 4.380 0.747 1.00 0.00 C -ATOM 355 H5' DC C 1 4.089 3.844 1.607 1.00 0.00 H -ATOM 356 H5'' DC C 1 4.033 5.384 0.865 1.00 0.00 H -ATOM 357 C4' DC C 1 4.623 3.720 -0.241 1.00 0.00 C -ATOM 358 H4' DC C 1 5.683 3.939 -0.057 1.00 0.00 H -ATOM 359 O4' DC C 1 4.363 2.308 -0.263 1.00 0.00 O -ATOM 360 C1' DC C 1 3.930 1.863 -1.485 1.00 0.00 C -ATOM 361 H1' DC C 1 4.924 1.585 -1.957 1.00 0.00 H -ATOM 362 N1 DC C 1 2.854 0.808 -1.484 1.00 0.00 N -ATOM 363 C6 DC C 1 2.043 0.664 -0.443 1.00 0.00 C -ATOM 364 H6 DC C 1 1.805 1.539 0.130 1.00 0.00 H -ATOM 365 C5 DC C 1 1.252 -0.443 -0.329 1.00 0.00 C -ATOM 366 H5 DC C 1 0.701 -0.826 0.561 1.00 0.00 H -ATOM 367 C4 DC C 1 1.322 -1.386 -1.366 1.00 0.00 C -ATOM 368 N4 DC C 1 0.481 -2.365 -1.432 1.00 0.00 N -ATOM 369 H41 DC C 1 0.477 -2.633 -2.374 1.00 0.00 H -ATOM 370 H42 DC C 1 -0.289 -2.640 -0.861 1.00 0.00 H -ATOM 371 N3 DC C 1 2.046 -1.228 -2.378 1.00 0.00 N -ATOM 372 C2 DC C 1 2.859 -0.065 -2.520 1.00 0.00 C -ATOM 373 O2 DC C 1 3.397 0.142 -3.641 1.00 0.00 O -ATOM 374 C3' DC C 1 4.329 4.154 -1.737 1.00 0.00 C -ATOM 375 H3' DC C 1 3.667 5.171 -1.717 1.00 0.00 H -ATOM 376 C2' DC C 1 3.448 3.055 -2.286 1.00 0.00 C -ATOM 377 H2' DC C 1 2.357 3.445 -1.968 1.00 0.00 H -ATOM 378 H2'' DC C 1 3.444 3.043 -3.376 1.00 0.00 H -ATOM 379 O3' DC C 1 5.546 4.219 -2.451 1.00 0.00 O -ATOM 380 P DC C 2 6.286 5.660 -2.811 1.00 0.00 P -ATOM 381 OP1 DC C 2 7.553 5.399 -3.535 1.00 0.00 O -ATOM 382 OP2 DC C 2 6.133 6.583 -1.671 1.00 0.00 O -ATOM 383 O5' DC C 2 5.326 6.392 -3.991 1.00 0.00 O -ATOM 384 C5' DC C 2 5.054 7.803 -4.013 1.00 0.00 C -ATOM 385 H5' DC C 2 6.012 8.315 -3.791 1.00 0.00 H -ATOM 386 H5'' DC C 2 4.356 8.110 -3.310 1.00 0.00 H -ATOM 387 C4' DC C 2 4.326 8.097 -5.412 1.00 0.00 C -ATOM 388 H4' DC C 2 4.841 7.639 -6.026 1.00 0.00 H -ATOM 389 O4' DC C 2 2.951 7.601 -5.388 1.00 0.00 O -ATOM 390 C1' DC C 2 2.174 8.697 -5.054 1.00 0.00 C -ATOM 391 H1' DC C 2 1.456 8.788 -5.888 1.00 0.00 H -ATOM 392 N1 DC C 2 1.303 8.247 -3.845 1.00 0.00 N -ATOM 393 C6 DC C 2 1.672 7.173 -3.149 1.00 0.00 C -ATOM 394 H6 DC C 2 2.586 6.427 -3.267 1.00 0.00 H -ATOM 395 C5 DC C 2 0.916 6.827 -2.018 1.00 0.00 C -ATOM 396 H5 DC C 2 1.492 5.962 -1.502 1.00 0.00 H -ATOM 397 C4 DC C 2 0.007 7.684 -1.493 1.00 0.00 C -ATOM 398 N4 DC C 2 -0.567 7.498 -0.260 1.00 0.00 N -ATOM 399 H41 DC C 2 0.026 6.530 0.038 1.00 0.00 H -ATOM 400 H42 DC C 2 -1.423 7.691 0.206 1.00 0.00 H -ATOM 401 N3 DC C 2 -0.175 8.909 -1.996 1.00 0.00 N -ATOM 402 C2 DC C 2 0.367 9.126 -3.273 1.00 0.00 C -ATOM 403 O2 DC C 2 0.194 10.160 -3.768 1.00 0.00 O -ATOM 404 C3' DC C 2 4.237 9.632 -5.627 1.00 0.00 C -ATOM 405 H3' DC C 2 5.112 10.104 -5.124 1.00 0.00 H -ATOM 406 C2' DC C 2 2.957 9.979 -4.850 1.00 0.00 C -ATOM 407 H2' DC C 2 2.988 10.309 -3.800 1.00 0.00 H -ATOM 408 H2'' DC C 2 2.277 10.570 -5.450 1.00 0.00 H -ATOM 409 O3' DC C 2 4.482 9.954 -7.038 1.00 0.00 O -ATOM 410 P DC C 3 5.848 10.570 -7.658 1.00 0.00 P -ATOM 411 OP1 DC C 3 6.853 11.253 -6.723 1.00 0.00 O -ATOM 412 OP2 DC C 3 5.525 11.284 -8.928 1.00 0.00 O -ATOM 413 O5' DC C 3 6.425 9.066 -7.973 1.00 0.00 O -ATOM 414 C5' DC C 3 7.450 8.527 -7.128 1.00 0.00 C -ATOM 415 H5' DC C 3 8.348 9.120 -7.266 1.00 0.00 H -ATOM 416 H5'' DC C 3 7.054 8.626 -5.990 1.00 0.00 H -ATOM 417 C4' DC C 3 7.696 7.007 -7.201 1.00 0.00 C -ATOM 418 H4' DC C 3 8.484 6.881 -6.405 1.00 0.00 H -ATOM 419 O4' DC C 3 6.762 6.136 -6.797 1.00 0.00 O -ATOM 420 C1' DC C 3 7.203 4.807 -6.860 1.00 0.00 C -ATOM 421 H1' DC C 3 7.473 4.705 -5.797 1.00 0.00 H -ATOM 422 N1 DC C 3 5.985 3.819 -6.749 1.00 0.00 N -ATOM 423 C6 DC C 3 5.784 3.255 -5.582 1.00 0.00 C -ATOM 424 H6 DC C 3 6.389 3.601 -4.692 1.00 0.00 H -ATOM 425 C5 DC C 3 4.931 2.242 -5.460 1.00 0.00 C -ATOM 426 H5 DC C 3 4.836 1.916 -4.395 1.00 0.00 H -ATOM 427 C4 DC C 3 4.107 1.954 -6.585 1.00 0.00 C -ATOM 428 N4 DC C 3 3.274 0.997 -6.465 1.00 0.00 N -ATOM 429 H41 DC C 3 3.000 0.830 -5.571 1.00 0.00 H -ATOM 430 H42 DC C 3 2.590 0.886 -7.199 1.00 0.00 H -ATOM 431 N3 DC C 3 4.355 2.504 -7.777 1.00 0.00 N -ATOM 432 C2 DC C 3 5.377 3.381 -7.957 1.00 0.00 C -ATOM 433 O2 DC C 3 5.619 3.772 -9.100 1.00 0.00 O -ATOM 434 C3' DC C 3 8.320 6.165 -8.414 1.00 0.00 C -ATOM 435 H3' DC C 3 7.842 6.314 -9.269 1.00 0.00 H -ATOM 436 C2' DC C 3 8.442 4.687 -7.901 1.00 0.00 C -ATOM 437 H2' DC C 3 7.985 4.034 -8.790 1.00 0.00 H -ATOM 438 H2'' DC C 3 9.417 4.458 -7.304 1.00 0.00 H -ATOM 439 O3' DC C 3 9.728 6.315 -8.767 1.00 0.00 O -ATOM 440 HO3' DC C 3 10.143 5.397 -8.533 1.00 0.00 H +ATOM 352 HO5' DC C 1 3.219 -2.074 -2.347 1.00 0.00 H +ATOM 353 O5' DC C 1 3.731 -2.317 -3.101 1.00 0.00 O +ATOM 354 C5' DC C 1 2.794 -2.270 -4.184 1.00 0.00 C +ATOM 355 H5' DC C 1 3.252 -2.439 -5.117 1.00 0.00 H +ATOM 356 H5'' DC C 1 2.377 -1.279 -4.357 1.00 0.00 H +ATOM 357 C4' DC C 1 1.672 -3.343 -4.115 1.00 0.00 C +ATOM 358 H4' DC C 1 1.023 -3.056 -3.321 1.00 0.00 H +ATOM 359 O4' DC C 1 2.109 -4.680 -4.010 1.00 0.00 O +ATOM 360 C1' DC C 1 0.975 -5.458 -4.199 1.00 0.00 C +ATOM 361 H1' DC C 1 1.292 -6.459 -4.678 1.00 0.00 H +ATOM 362 N1 DC C 1 0.405 -5.795 -2.836 1.00 0.00 N +ATOM 363 C6 DC C 1 -0.486 -5.023 -2.192 1.00 0.00 C +ATOM 364 H6 DC C 1 -0.863 -4.169 -2.693 1.00 0.00 H +ATOM 365 C5 DC C 1 -0.749 -5.187 -0.866 1.00 0.00 C +ATOM 366 H5 DC C 1 -1.399 -4.524 -0.298 1.00 0.00 H +ATOM 367 C4 DC C 1 -0.007 -6.229 -0.247 1.00 0.00 C +ATOM 368 N4 DC C 1 -0.046 -6.366 1.014 1.00 0.00 N +ATOM 369 H41 DC C 1 0.697 -6.936 1.311 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.610 -5.692 1.538 1.00 0.00 H +ATOM 371 N3 DC C 1 0.736 -7.060 -0.889 1.00 0.00 N +ATOM 372 C2 DC C 1 0.894 -6.917 -2.206 1.00 0.00 C +ATOM 373 O2 DC C 1 1.358 -7.840 -2.877 1.00 0.00 O +ATOM 374 C3' DC C 1 0.708 -3.393 -5.294 1.00 0.00 C +ATOM 375 H3' DC C 1 0.057 -2.545 -5.226 1.00 0.00 H +ATOM 376 C2' DC C 1 0.004 -4.705 -5.146 1.00 0.00 C +ATOM 377 H2' DC C 1 -1.025 -4.662 -4.792 1.00 0.00 H +ATOM 378 H2'' DC C 1 -0.078 -5.129 -6.069 1.00 0.00 H +ATOM 379 O3' DC C 1 1.434 -3.425 -6.462 1.00 0.00 O +ATOM 380 P DC C 2 0.820 -2.886 -7.875 1.00 0.00 P +ATOM 381 OP1 DC C 2 -0.447 -3.561 -8.269 1.00 0.00 O +ATOM 382 OP2 DC C 2 1.861 -2.862 -8.892 1.00 0.00 O +ATOM 383 O5' DC C 2 0.398 -1.343 -7.439 1.00 0.00 O +ATOM 384 C5' DC C 2 -0.534 -0.509 -8.125 1.00 0.00 C +ATOM 385 H5' DC C 2 -0.719 -0.928 -9.152 1.00 0.00 H +ATOM 386 H5'' DC C 2 -0.106 0.489 -8.183 1.00 0.00 H +ATOM 387 C4' DC C 2 -1.859 -0.308 -7.392 1.00 0.00 C +ATOM 388 H4' DC C 2 -2.336 -1.299 -7.205 1.00 0.00 H +ATOM 389 O4' DC C 2 -1.667 0.184 -6.121 1.00 0.00 O +ATOM 390 C1' DC C 2 -2.907 0.462 -5.593 1.00 0.00 C +ATOM 391 H1' DC C 2 -3.151 -0.490 -5.088 1.00 0.00 H +ATOM 392 N1 DC C 2 -3.007 1.364 -4.383 1.00 0.00 N +ATOM 393 C6 DC C 2 -3.872 1.110 -3.346 1.00 0.00 C +ATOM 394 H6 DC C 2 -4.619 0.290 -3.376 1.00 0.00 H +ATOM 395 C5 DC C 2 -3.888 1.846 -2.219 1.00 0.00 C +ATOM 396 H5 DC C 2 -4.474 1.605 -1.423 1.00 0.00 H +ATOM 397 C4 DC C 2 -2.894 2.867 -2.139 1.00 0.00 C +ATOM 398 N4 DC C 2 -2.729 3.444 -1.017 1.00 0.00 N +ATOM 399 H41 DC C 2 -1.938 4.054 -1.021 1.00 0.00 H +ATOM 400 H42 DC C 2 -3.096 2.961 -0.221 1.00 0.00 H +ATOM 401 N3 DC C 2 -2.212 3.292 -3.167 1.00 0.00 N +ATOM 402 C2 DC C 2 -2.241 2.540 -4.307 1.00 0.00 C +ATOM 403 O2 DC C 2 -1.729 3.076 -5.266 1.00 0.00 O +ATOM 404 C3' DC C 2 -2.879 0.804 -7.988 1.00 0.00 C +ATOM 405 H3' DC C 2 -2.377 1.781 -8.021 1.00 0.00 H +ATOM 406 C2' DC C 2 -3.853 0.640 -6.780 1.00 0.00 C +ATOM 407 H2' DC C 2 -4.497 1.498 -6.729 1.00 0.00 H +ATOM 408 H2'' DC C 2 -4.376 -0.218 -6.953 1.00 0.00 H +ATOM 409 O3' DC C 2 -3.405 0.590 -9.321 1.00 0.00 O +ATOM 410 P DC C 3 -4.132 1.788 -10.154 1.00 0.00 P +ATOM 411 OP1 DC C 3 -4.672 2.834 -9.268 1.00 0.00 O +ATOM 412 OP2 DC C 3 -5.055 1.219 -11.168 1.00 0.00 O +ATOM 413 O5' DC C 3 -2.935 2.470 -11.021 1.00 0.00 O +ATOM 414 C5' DC C 3 -2.562 3.879 -10.952 1.00 0.00 C +ATOM 415 H5' DC C 3 -1.905 4.035 -11.760 1.00 0.00 H +ATOM 416 H5'' DC C 3 -3.356 4.510 -11.176 1.00 0.00 H +ATOM 417 C4' DC C 3 -1.873 4.298 -9.670 1.00 0.00 C +ATOM 418 H4' DC C 3 -2.604 4.693 -9.005 1.00 0.00 H +ATOM 419 O4' DC C 3 -1.104 3.302 -9.120 1.00 0.00 O +ATOM 420 C1' DC C 3 -0.303 3.889 -8.037 1.00 0.00 C +ATOM 421 H1' DC C 3 -0.899 3.840 -7.160 1.00 0.00 H +ATOM 422 N1 DC C 3 0.882 3.025 -7.794 1.00 0.00 N +ATOM 423 C6 DC C 3 1.061 2.279 -6.604 1.00 0.00 C +ATOM 424 H6 DC C 3 0.373 2.365 -5.719 1.00 0.00 H +ATOM 425 C5 DC C 3 1.923 1.273 -6.608 1.00 0.00 C +ATOM 426 H5 DC C 3 1.942 0.536 -5.835 1.00 0.00 H +ATOM 427 C4 DC C 3 2.800 1.110 -7.732 1.00 0.00 C +ATOM 428 N4 DC C 3 3.573 0.087 -7.768 1.00 0.00 N +ATOM 429 H41 DC C 3 3.966 -0.171 -8.671 1.00 0.00 H +ATOM 430 H42 DC C 3 3.577 -0.484 -6.936 1.00 0.00 H +ATOM 431 N3 DC C 3 2.713 1.832 -8.832 1.00 0.00 N +ATOM 432 C2 DC C 3 1.806 2.834 -8.887 1.00 0.00 C +ATOM 433 O2 DC C 3 1.816 3.565 -9.884 1.00 0.00 O +ATOM 434 C3' DC C 3 -0.785 5.436 -9.816 1.00 0.00 C +ATOM 435 H3' DC C 3 -0.054 5.118 -10.645 1.00 0.00 H +ATOM 436 C2' DC C 3 -0.036 5.338 -8.479 1.00 0.00 C +ATOM 437 H2' DC C 3 1.041 5.524 -8.599 1.00 0.00 H +ATOM 438 H2'' DC C 3 -0.473 6.036 -7.757 1.00 0.00 H +ATOM 439 O3' DC C 3 -1.316 6.736 -10.032 1.00 0.00 O +ATOM 440 HO3' DC C 3 -1.595 6.803 -10.940 1.00 0.00 H TER 441 DC C 3 -ATOM 442 HO5' DG D 1 0.248 -5.850 9.757 1.00 0.00 H -ATOM 443 O5' DG D 1 0.973 -5.756 9.144 1.00 0.00 O -ATOM 444 C5' DG D 1 0.512 -4.696 8.289 1.00 0.00 C -ATOM 445 H5' DG D 1 0.561 -3.824 8.784 1.00 0.00 H -ATOM 446 H5'' DG D 1 -0.508 -4.884 7.839 1.00 0.00 H -ATOM 447 C4' DG D 1 1.374 -4.579 7.048 1.00 0.00 C -ATOM 448 H4' DG D 1 2.442 -4.391 7.250 1.00 0.00 H -ATOM 449 O4' DG D 1 1.567 -5.713 6.254 1.00 0.00 O -ATOM 450 C1' DG D 1 0.834 -5.570 5.113 1.00 0.00 C -ATOM 451 H1' DG D 1 1.404 -5.293 4.479 1.00 0.00 H -ATOM 452 N9 DG D 1 0.063 -6.756 4.798 1.00 0.00 N -ATOM 453 C8 DG D 1 -0.639 -7.575 5.607 1.00 0.00 C -ATOM 454 H8 DG D 1 -0.691 -7.463 6.678 1.00 0.00 H -ATOM 455 N7 DG D 1 -1.150 -8.603 5.044 1.00 0.00 N -ATOM 456 C5 DG D 1 -0.700 -8.496 3.617 1.00 0.00 C -ATOM 457 C6 DG D 1 -0.861 -9.323 2.467 1.00 0.00 C -ATOM 458 O6 DG D 1 -1.150 -10.557 2.512 1.00 0.00 O -ATOM 459 N1 DG D 1 -0.519 -8.700 1.256 1.00 0.00 N -ATOM 460 H1 DG D 1 -0.684 -9.072 0.394 1.00 0.00 H -ATOM 461 C2 DG D 1 -0.046 -7.399 1.270 1.00 0.00 C -ATOM 462 N2 DG D 1 0.258 -6.899 0.088 1.00 0.00 N -ATOM 463 H21 DG D 1 0.702 -5.986 0.357 1.00 0.00 H -ATOM 464 H22 DG D 1 -0.245 -7.475 -0.668 1.00 0.00 H -ATOM 465 N3 DG D 1 0.166 -6.583 2.343 1.00 0.00 N -ATOM 466 C4 DG D 1 -0.130 -7.231 3.507 1.00 0.00 C -ATOM 467 C3' DG D 1 0.859 -3.399 6.207 1.00 0.00 C -ATOM 468 H3' DG D 1 0.247 -2.507 6.592 1.00 0.00 H -ATOM 469 C2' DG D 1 -0.027 -4.319 5.304 1.00 0.00 C -ATOM 470 H2' DG D 1 -0.916 -4.536 5.693 1.00 0.00 H -ATOM 471 H2'' DG D 1 -0.167 -3.698 4.170 1.00 0.00 H -ATOM 472 O3' DG D 1 1.750 -2.843 5.283 1.00 0.00 O -ATOM 473 P DG D 2 2.730 -1.632 5.655 1.00 0.00 P -ATOM 474 OP1 DG D 2 3.425 -1.469 4.415 1.00 0.00 O -ATOM 475 OP2 DG D 2 3.486 -1.937 6.907 1.00 0.00 O -ATOM 476 O5' DG D 2 1.943 -0.323 5.929 1.00 0.00 O -ATOM 477 C5' DG D 2 1.564 0.701 4.892 1.00 0.00 C -ATOM 478 H5' DG D 2 1.055 0.121 4.098 1.00 0.00 H -ATOM 479 H5'' DG D 2 2.526 0.995 4.401 1.00 0.00 H -ATOM 480 C4' DG D 2 0.776 1.849 5.431 1.00 0.00 C -ATOM 481 H4' DG D 2 0.425 2.264 4.552 1.00 0.00 H -ATOM 482 O4' DG D 2 -0.240 1.375 6.209 1.00 0.00 O -ATOM 483 C1' DG D 2 0.026 1.848 7.420 1.00 0.00 C -ATOM 484 H1' DG D 2 -0.871 2.195 7.946 1.00 0.00 H -ATOM 485 N9 DG D 2 0.309 0.796 8.376 1.00 0.00 N -ATOM 486 C8 DG D 2 -0.505 0.083 9.084 1.00 0.00 C -ATOM 487 H8 DG D 2 -1.672 0.175 9.036 1.00 0.00 H -ATOM 488 N7 DG D 2 0.003 -0.817 9.905 1.00 0.00 N -ATOM 489 C5 DG D 2 1.420 -0.564 9.722 1.00 0.00 C -ATOM 490 C6 DG D 2 2.655 -1.146 10.284 1.00 0.00 C -ATOM 491 O6 DG D 2 2.784 -1.911 11.199 1.00 0.00 O -ATOM 492 N1 DG D 2 3.735 -0.524 9.713 1.00 0.00 N -ATOM 493 H1 DG D 2 4.402 -1.066 9.844 1.00 0.00 H -ATOM 494 C2 DG D 2 3.655 0.295 8.735 1.00 0.00 C -ATOM 495 N2 DG D 2 4.824 0.674 8.088 1.00 0.00 N -ATOM 496 H21 DG D 2 5.504 -0.113 7.992 1.00 0.00 H -ATOM 497 H22 DG D 2 4.666 1.341 7.475 1.00 0.00 H -ATOM 498 N3 DG D 2 2.684 0.998 8.340 1.00 0.00 N -ATOM 499 C4 DG D 2 1.555 0.430 8.888 1.00 0.00 C -ATOM 500 C3' DG D 2 1.672 2.897 6.153 1.00 0.00 C -ATOM 501 H3' DG D 2 2.589 2.551 6.588 1.00 0.00 H -ATOM 502 C2' DG D 2 0.855 3.111 7.348 1.00 0.00 C -ATOM 503 H2' DG D 2 1.693 3.217 8.115 1.00 0.00 H -ATOM 504 H2'' DG D 2 0.172 4.035 7.142 1.00 0.00 H -ATOM 505 O3' DG D 2 2.083 4.128 5.473 1.00 0.00 O -ATOM 506 P DG D 3 3.093 5.167 6.219 1.00 0.00 P -ATOM 507 OP1 DG D 3 4.452 4.517 6.398 1.00 0.00 O -ATOM 508 OP2 DG D 3 2.407 5.795 7.411 1.00 0.00 O -ATOM 509 O5' DG D 3 3.294 6.317 5.155 1.00 0.00 O -ATOM 510 C5' DG D 3 4.177 6.089 3.986 1.00 0.00 C -ATOM 511 H5' DG D 3 4.436 5.036 3.638 1.00 0.00 H -ATOM 512 H5'' DG D 3 3.375 6.348 3.195 1.00 0.00 H -ATOM 513 C4' DG D 3 5.540 6.882 3.952 1.00 0.00 C -ATOM 514 H4' DG D 3 5.459 7.977 4.100 1.00 0.00 H -ATOM 515 O4' DG D 3 6.443 6.175 4.897 1.00 0.00 O -ATOM 516 C1' DG D 3 7.111 5.147 4.164 1.00 0.00 C -ATOM 517 H1' DG D 3 8.122 5.598 4.242 1.00 0.00 H -ATOM 518 N9 DG D 3 7.021 3.741 4.813 1.00 0.00 N -ATOM 519 C8 DG D 3 7.536 3.628 6.164 1.00 0.00 C -ATOM 520 H8 DG D 3 7.978 4.468 6.596 1.00 0.00 H -ATOM 521 N7 DG D 3 7.446 2.437 6.648 1.00 0.00 N -ATOM 522 C5 DG D 3 6.814 1.803 5.539 1.00 0.00 C -ATOM 523 C6 DG D 3 6.405 0.386 5.456 1.00 0.00 C -ATOM 524 O6 DG D 3 6.711 -0.565 6.334 1.00 0.00 O -ATOM 525 N1 DG D 3 5.563 0.101 4.477 1.00 0.00 N -ATOM 526 H1 DG D 3 5.003 -0.808 4.331 1.00 0.00 H -ATOM 527 C2 DG D 3 5.234 0.993 3.415 1.00 0.00 C -ATOM 528 N2 DG D 3 4.527 0.561 2.435 1.00 0.00 N -ATOM 529 H21 DG D 3 4.254 -0.362 2.425 1.00 0.00 H -ATOM 530 H22 DG D 3 4.416 1.298 1.684 1.00 0.00 H -ATOM 531 N3 DG D 3 5.756 2.247 3.375 1.00 0.00 N -ATOM 532 C4 DG D 3 6.419 2.606 4.545 1.00 0.00 C -ATOM 533 C3' DG D 3 6.258 6.690 2.585 1.00 0.00 C -ATOM 534 H3' DG D 3 5.580 6.872 1.849 1.00 0.00 H -ATOM 535 C2' DG D 3 6.694 5.253 2.620 1.00 0.00 C -ATOM 536 H2' DG D 3 5.834 4.687 2.293 1.00 0.00 H -ATOM 537 H2'' DG D 3 7.436 5.108 1.814 1.00 0.00 H -ATOM 538 O3' DG D 3 7.500 7.472 2.557 1.00 0.00 O -ATOM 539 HO3' DG D 3 7.082 8.172 2.183 1.00 0.00 H +ATOM 442 HO5' DG D 1 2.338 -6.130 8.866 1.00 0.00 H +ATOM 443 O5' DG D 1 1.779 -6.630 8.275 1.00 0.00 O +ATOM 444 C5' DG D 1 1.093 -5.731 7.360 1.00 0.00 C +ATOM 445 H5' DG D 1 0.209 -5.314 7.908 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.775 -6.332 6.478 1.00 0.00 H +ATOM 447 C4' DG D 1 1.974 -4.559 6.978 1.00 0.00 C +ATOM 448 H4' DG D 1 2.608 -4.330 7.828 1.00 0.00 H +ATOM 449 O4' DG D 1 2.867 -4.917 5.866 1.00 0.00 O +ATOM 450 C1' DG D 1 2.570 -4.205 4.708 1.00 0.00 C +ATOM 451 H1' DG D 1 3.290 -3.372 4.491 1.00 0.00 H +ATOM 452 N9 DG D 1 2.574 -5.189 3.620 1.00 0.00 N +ATOM 453 C8 DG D 1 2.606 -6.506 3.765 1.00 0.00 C +ATOM 454 H8 DG D 1 2.516 -6.943 4.764 1.00 0.00 H +ATOM 455 N7 DG D 1 2.932 -7.222 2.729 1.00 0.00 N +ATOM 456 C5 DG D 1 3.130 -6.264 1.742 1.00 0.00 C +ATOM 457 C6 DG D 1 3.474 -6.335 0.366 1.00 0.00 C +ATOM 458 O6 DG D 1 3.664 -7.338 -0.353 1.00 0.00 O +ATOM 459 N1 DG D 1 3.508 -5.078 -0.295 1.00 0.00 N +ATOM 460 H1 DG D 1 3.482 -5.164 -1.266 1.00 0.00 H +ATOM 461 C2 DG D 1 3.006 -3.956 0.249 1.00 0.00 C +ATOM 462 N2 DG D 1 2.802 -2.988 -0.549 1.00 0.00 N +ATOM 463 H21 DG D 1 3.017 -3.071 -1.534 1.00 0.00 H +ATOM 464 H22 DG D 1 2.355 -2.161 -0.174 1.00 0.00 H +ATOM 465 N3 DG D 1 2.699 -3.852 1.555 1.00 0.00 N +ATOM 466 C4 DG D 1 2.770 -5.005 2.257 1.00 0.00 C +ATOM 467 C3' DG D 1 1.301 -3.275 6.552 1.00 0.00 C +ATOM 468 H3' DG D 1 0.316 -3.127 6.982 1.00 0.00 H +ATOM 469 C2' DG D 1 1.227 -3.536 5.059 1.00 0.00 C +ATOM 470 H2' DG D 1 0.460 -4.211 4.775 1.00 0.00 H +ATOM 471 H2'' DG D 1 1.145 -2.615 4.503 1.00 0.00 H +ATOM 472 O3' DG D 1 2.062 -2.134 6.906 1.00 0.00 O +ATOM 473 P DG D 2 2.143 -1.629 8.456 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.559 -1.659 8.839 1.00 0.00 O +ATOM 475 OP2 DG D 2 1.222 -2.404 9.293 1.00 0.00 O +ATOM 476 O5' DG D 2 1.715 -0.066 8.447 1.00 0.00 O +ATOM 477 C5' DG D 2 0.608 0.425 7.641 1.00 0.00 C +ATOM 478 H5' DG D 2 -0.306 0.781 8.192 1.00 0.00 H +ATOM 479 H5'' DG D 2 0.289 -0.233 6.872 1.00 0.00 H +ATOM 480 C4' DG D 2 1.242 1.651 6.928 1.00 0.00 C +ATOM 481 H4' DG D 2 2.291 1.344 6.765 1.00 0.00 H +ATOM 482 O4' DG D 2 0.702 1.909 5.643 1.00 0.00 O +ATOM 483 C1' DG D 2 1.310 3.161 5.315 1.00 0.00 C +ATOM 484 H1' DG D 2 2.378 3.059 5.370 1.00 0.00 H +ATOM 485 N9 DG D 2 0.868 3.614 3.952 1.00 0.00 N +ATOM 486 C8 DG D 2 1.364 3.020 2.793 1.00 0.00 C +ATOM 487 H8 DG D 2 2.029 2.121 2.852 1.00 0.00 H +ATOM 488 N7 DG D 2 0.931 3.600 1.724 1.00 0.00 N +ATOM 489 C5 DG D 2 0.090 4.659 2.108 1.00 0.00 C +ATOM 490 C6 DG D 2 -0.767 5.502 1.327 1.00 0.00 C +ATOM 491 O6 DG D 2 -0.983 5.507 0.126 1.00 0.00 O +ATOM 492 N1 DG D 2 -1.546 6.351 2.106 1.00 0.00 N +ATOM 493 H1 DG D 2 -2.279 6.882 1.664 1.00 0.00 H +ATOM 494 C2 DG D 2 -1.498 6.289 3.458 1.00 0.00 C +ATOM 495 N2 DG D 2 -2.420 6.908 4.149 1.00 0.00 N +ATOM 496 H21 DG D 2 -2.462 6.717 5.107 1.00 0.00 H +ATOM 497 H22 DG D 2 -3.241 7.305 3.590 1.00 0.00 H +ATOM 498 N3 DG D 2 -0.752 5.506 4.251 1.00 0.00 N +ATOM 499 C4 DG D 2 0.030 4.680 3.497 1.00 0.00 C +ATOM 500 C3' DG D 2 1.263 2.989 7.707 1.00 0.00 C +ATOM 501 H3' DG D 2 0.483 3.058 8.500 1.00 0.00 H +ATOM 502 C2' DG D 2 0.852 3.979 6.553 1.00 0.00 C +ATOM 503 H2' DG D 2 -0.214 4.043 6.475 1.00 0.00 H +ATOM 504 H2'' DG D 2 1.289 4.946 6.680 1.00 0.00 H +ATOM 505 O3' DG D 2 2.550 3.253 8.282 1.00 0.00 O +ATOM 506 P DG D 3 3.014 4.620 9.032 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.093 4.228 10.022 1.00 0.00 O +ATOM 508 OP2 DG D 3 1.938 5.419 9.597 1.00 0.00 O +ATOM 509 O5' DG D 3 3.725 5.408 7.825 1.00 0.00 O +ATOM 510 C5' DG D 3 4.443 4.676 6.844 1.00 0.00 C +ATOM 511 H5' DG D 3 5.089 3.905 7.313 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.755 4.150 6.172 1.00 0.00 H +ATOM 513 C4' DG D 3 5.388 5.461 5.970 1.00 0.00 C +ATOM 514 H4' DG D 3 6.045 6.099 6.617 1.00 0.00 H +ATOM 515 O4' DG D 3 6.064 4.619 5.080 1.00 0.00 O +ATOM 516 C1' DG D 3 5.433 4.532 3.823 1.00 0.00 C +ATOM 517 H1' DG D 3 6.223 4.786 3.068 1.00 0.00 H +ATOM 518 N9 DG D 3 4.914 3.171 3.486 1.00 0.00 N +ATOM 519 C8 DG D 3 4.528 2.717 2.243 1.00 0.00 C +ATOM 520 H8 DG D 3 4.535 3.473 1.390 1.00 0.00 H +ATOM 521 N7 DG D 3 4.192 1.505 2.094 1.00 0.00 N +ATOM 522 C5 DG D 3 4.301 1.018 3.345 1.00 0.00 C +ATOM 523 C6 DG D 3 3.956 -0.275 3.921 1.00 0.00 C +ATOM 524 O6 DG D 3 3.527 -1.270 3.342 1.00 0.00 O +ATOM 525 N1 DG D 3 4.237 -0.355 5.253 1.00 0.00 N +ATOM 526 H1 DG D 3 3.969 -1.227 5.714 1.00 0.00 H +ATOM 527 C2 DG D 3 4.690 0.664 5.997 1.00 0.00 C +ATOM 528 N2 DG D 3 4.622 0.513 7.309 1.00 0.00 N +ATOM 529 H21 DG D 3 4.252 -0.358 7.661 1.00 0.00 H +ATOM 530 H22 DG D 3 4.653 1.321 7.898 1.00 0.00 H +ATOM 531 N3 DG D 3 4.957 1.866 5.538 1.00 0.00 N +ATOM 532 C4 DG D 3 4.740 1.991 4.234 1.00 0.00 C +ATOM 533 C3' DG D 3 4.591 6.492 5.124 1.00 0.00 C +ATOM 534 H3' DG D 3 3.676 6.771 5.640 1.00 0.00 H +ATOM 535 C2' DG D 3 4.357 5.650 3.880 1.00 0.00 C +ATOM 536 H2' DG D 3 3.395 5.202 4.001 1.00 0.00 H +ATOM 537 H2'' DG D 3 4.410 6.291 3.002 1.00 0.00 H +ATOM 538 O3' DG D 3 5.405 7.633 4.761 1.00 0.00 O +ATOM 539 HO3' DG D 3 5.703 8.067 5.597 1.00 0.00 H TER 540 DG D 3 -ATOM 541 HO5' DT E 1 -0.727 -8.778 -1.110 1.00 0.00 H -ATOM 542 O5' DT E 1 -0.130 -9.123 -1.750 1.00 0.00 O -ATOM 543 C5' DT E 1 -0.581 -8.508 -3.042 1.00 0.00 C -ATOM 544 H5' DT E 1 0.271 -7.751 -3.256 1.00 0.00 H -ATOM 545 H5'' DT E 1 -1.537 -8.078 -2.887 1.00 0.00 H -ATOM 546 C4' DT E 1 -0.861 -9.360 -4.269 1.00 0.00 C -ATOM 547 H4' DT E 1 -1.348 -10.207 -3.900 1.00 0.00 H -ATOM 548 O4' DT E 1 -1.795 -8.538 -4.964 1.00 0.00 O -ATOM 549 C1' DT E 1 -1.464 -8.633 -6.285 1.00 0.00 C -ATOM 550 H1' DT E 1 -1.812 -9.660 -6.509 1.00 0.00 H -ATOM 551 N1 DT E 1 -2.093 -7.675 -7.216 1.00 0.00 N -ATOM 552 C6 DT E 1 -1.458 -6.499 -7.594 1.00 0.00 C -ATOM 553 H6 DT E 1 -0.494 -6.192 -7.155 1.00 0.00 H -ATOM 554 C5 DT E 1 -2.000 -5.773 -8.603 1.00 0.00 C -ATOM 555 C7 DT E 1 -1.372 -4.378 -8.942 1.00 0.00 C -ATOM 556 H71 DT E 1 -1.317 -4.162 -9.995 1.00 0.00 H -ATOM 557 H72 DT E 1 -1.834 -3.310 -8.485 1.00 0.00 H -ATOM 558 H73 DT E 1 -0.169 -4.429 -8.658 1.00 0.00 H -ATOM 559 C4 DT E 1 -3.302 -6.088 -9.168 1.00 0.00 C -ATOM 560 O4 DT E 1 -3.666 -5.698 -10.217 1.00 0.00 O -ATOM 561 N3 DT E 1 -3.893 -7.225 -8.657 1.00 0.00 N -ATOM 562 H3 DT E 1 -4.809 -7.454 -8.804 1.00 0.00 H -ATOM 563 C2 DT E 1 -3.286 -8.084 -7.809 1.00 0.00 C -ATOM 564 O2 DT E 1 -3.958 -9.134 -7.591 1.00 0.00 O -ATOM 565 C3' DT E 1 0.419 -9.608 -5.176 1.00 0.00 C -ATOM 566 H3' DT E 1 1.378 -9.394 -4.710 1.00 0.00 H -ATOM 567 C2' DT E 1 0.045 -8.651 -6.286 1.00 0.00 C -ATOM 568 H2' DT E 1 0.505 -7.661 -5.783 1.00 0.00 H -ATOM 569 H2'' DT E 1 0.360 -8.962 -7.117 1.00 0.00 H -ATOM 570 O3' DT E 1 0.414 -10.924 -5.732 1.00 0.00 O -ATOM 571 P DT E 2 1.861 -11.625 -6.136 1.00 0.00 P -ATOM 572 OP1 DT E 2 1.502 -12.782 -6.948 1.00 0.00 O -ATOM 573 OP2 DT E 2 2.658 -11.804 -4.900 1.00 0.00 O -ATOM 574 O5' DT E 2 2.546 -10.494 -7.095 1.00 0.00 O -ATOM 575 C5' DT E 2 3.498 -9.409 -6.695 1.00 0.00 C -ATOM 576 H5' DT E 2 3.171 -8.908 -5.906 1.00 0.00 H -ATOM 577 H5'' DT E 2 4.521 -9.844 -6.539 1.00 0.00 H -ATOM 578 C4' DT E 2 3.511 -8.502 -7.905 1.00 0.00 C -ATOM 579 H4' DT E 2 3.399 -8.984 -8.710 1.00 0.00 H -ATOM 580 O4' DT E 2 2.518 -7.527 -7.886 1.00 0.00 O -ATOM 581 C1' DT E 2 3.218 -6.373 -8.359 1.00 0.00 C -ATOM 582 H1' DT E 2 3.403 -6.365 -9.472 1.00 0.00 H -ATOM 583 N1 DT E 2 2.425 -5.093 -8.146 1.00 0.00 N -ATOM 584 C6 DT E 2 2.273 -4.497 -6.848 1.00 0.00 C -ATOM 585 H6 DT E 2 2.426 -4.990 -5.850 1.00 0.00 H -ATOM 586 C5 DT E 2 2.061 -3.072 -6.807 1.00 0.00 C -ATOM 587 C7 DT E 2 1.949 -2.401 -5.434 1.00 0.00 C -ATOM 588 H71 DT E 2 2.533 -1.460 -5.439 1.00 0.00 H -ATOM 589 H72 DT E 2 0.936 -2.210 -5.186 1.00 0.00 H -ATOM 590 H73 DT E 2 2.415 -3.130 -4.713 1.00 0.00 H -ATOM 591 C4 DT E 2 1.942 -2.185 -7.967 1.00 0.00 C -ATOM 592 O4 DT E 2 1.776 -0.986 -8.011 1.00 0.00 O -ATOM 593 N3 DT E 2 1.996 -2.999 -9.159 1.00 0.00 N -ATOM 594 H3 DT E 2 1.940 -2.487 -10.000 1.00 0.00 H -ATOM 595 C2 DT E 2 2.142 -4.402 -9.311 1.00 0.00 C -ATOM 596 O2 DT E 2 2.110 -4.820 -10.515 1.00 0.00 O -ATOM 597 C3' DT E 2 4.935 -7.678 -7.994 1.00 0.00 C -ATOM 598 H3' DT E 2 5.574 -8.213 -7.232 1.00 0.00 H -ATOM 599 C2' DT E 2 4.417 -6.325 -7.530 1.00 0.00 C -ATOM 600 H2' DT E 2 4.067 -6.503 -6.507 1.00 0.00 H -ATOM 601 H2'' DT E 2 5.007 -5.468 -7.837 1.00 0.00 H -ATOM 602 O3' DT E 2 5.464 -7.817 -9.241 1.00 0.00 O -ATOM 603 P DT E 3 7.038 -7.895 -9.628 1.00 0.00 P -ATOM 604 OP1 DT E 3 7.198 -8.566 -10.921 1.00 0.00 O -ATOM 605 OP2 DT E 3 7.807 -8.443 -8.481 1.00 0.00 O -ATOM 606 O5' DT E 3 7.366 -6.305 -9.716 1.00 0.00 O -ATOM 607 C5' DT E 3 7.824 -5.476 -8.566 1.00 0.00 C -ATOM 608 H5' DT E 3 7.472 -6.049 -7.793 1.00 0.00 H -ATOM 609 H5'' DT E 3 8.962 -5.423 -8.698 1.00 0.00 H -ATOM 610 C4' DT E 3 7.210 -4.030 -8.545 1.00 0.00 C -ATOM 611 H4' DT E 3 6.211 -4.140 -8.844 1.00 0.00 H -ATOM 612 O4' DT E 3 7.172 -3.650 -7.206 1.00 0.00 O -ATOM 613 C1' DT E 3 7.088 -2.290 -7.201 1.00 0.00 C -ATOM 614 H1' DT E 3 6.057 -1.962 -7.257 1.00 0.00 H -ATOM 615 N1 DT E 3 7.805 -1.882 -5.963 1.00 0.00 N -ATOM 616 C6 DT E 3 7.100 -1.111 -4.968 1.00 0.00 C -ATOM 617 H6 DT E 3 6.007 -0.596 -5.238 1.00 0.00 H -ATOM 618 C5 DT E 3 7.707 -0.811 -3.721 1.00 0.00 C -ATOM 619 C7 DT E 3 7.080 0.140 -2.726 1.00 0.00 C -ATOM 620 H71 DT E 3 6.873 1.044 -3.170 1.00 0.00 H -ATOM 621 H72 DT E 3 7.713 -0.034 -1.749 1.00 0.00 H -ATOM 622 H73 DT E 3 5.998 -0.350 -2.574 1.00 0.00 H -ATOM 623 C4 DT E 3 9.100 -1.077 -3.452 1.00 0.00 C -ATOM 624 O4 DT E 3 9.753 -0.932 -2.627 1.00 0.00 O -ATOM 625 N3 DT E 3 9.644 -1.733 -4.557 1.00 0.00 N -ATOM 626 H3 DT E 3 10.588 -1.787 -4.384 1.00 0.00 H -ATOM 627 C2 DT E 3 9.166 -1.947 -5.741 1.00 0.00 C -ATOM 628 O2 DT E 3 10.005 -2.420 -6.463 1.00 0.00 O -ATOM 629 C3' DT E 3 8.131 -3.060 -9.243 1.00 0.00 C -ATOM 630 H3' DT E 3 9.187 -3.510 -9.034 1.00 0.00 H -ATOM 631 C2' DT E 3 7.732 -1.725 -8.502 1.00 0.00 C -ATOM 632 H2' DT E 3 8.654 -1.147 -8.451 1.00 0.00 H -ATOM 633 H2'' DT E 3 7.002 -1.200 -9.148 1.00 0.00 H -ATOM 634 O3' DT E 3 7.947 -3.144 -10.631 1.00 0.00 O -ATOM 635 HO3' DT E 3 7.222 -2.550 -10.709 1.00 0.00 H +ATOM 541 HO5' DT E 1 11.150 -3.034 -4.364 1.00 0.00 H +ATOM 542 O5' DT E 1 10.548 -2.706 -5.036 1.00 0.00 O +ATOM 543 C5' DT E 1 9.730 -1.653 -4.548 1.00 0.00 C +ATOM 544 H5' DT E 1 10.320 -0.782 -4.136 1.00 0.00 H +ATOM 545 H5'' DT E 1 9.062 -1.994 -3.710 1.00 0.00 H +ATOM 546 C4' DT E 1 8.933 -1.090 -5.733 1.00 0.00 C +ATOM 547 H4' DT E 1 9.535 -0.730 -6.579 1.00 0.00 H +ATOM 548 O4' DT E 1 8.068 -2.119 -6.196 1.00 0.00 O +ATOM 549 C1' DT E 1 6.848 -1.492 -6.584 1.00 0.00 C +ATOM 550 H1' DT E 1 7.029 -1.229 -7.618 1.00 0.00 H +ATOM 551 N1 DT E 1 5.855 -2.544 -6.492 1.00 0.00 N +ATOM 552 C6 DT E 1 5.673 -3.191 -5.303 1.00 0.00 C +ATOM 553 H6 DT E 1 6.107 -2.758 -4.436 1.00 0.00 H +ATOM 554 C5 DT E 1 5.069 -4.431 -5.298 1.00 0.00 C +ATOM 555 C7 DT E 1 5.168 -5.225 -3.932 1.00 0.00 C +ATOM 556 H71 DT E 1 4.241 -5.797 -3.739 1.00 0.00 H +ATOM 557 H72 DT E 1 5.916 -6.033 -3.963 1.00 0.00 H +ATOM 558 H73 DT E 1 5.253 -4.485 -3.127 1.00 0.00 H +ATOM 559 C4 DT E 1 4.337 -4.898 -6.500 1.00 0.00 C +ATOM 560 O4 DT E 1 3.970 -6.046 -6.716 1.00 0.00 O +ATOM 561 N3 DT E 1 4.374 -4.037 -7.528 1.00 0.00 N +ATOM 562 H3 DT E 1 3.517 -3.860 -8.025 1.00 0.00 H +ATOM 563 C2 DT E 1 5.288 -3.048 -7.644 1.00 0.00 C +ATOM 564 O2 DT E 1 5.541 -2.639 -8.783 1.00 0.00 O +ATOM 565 C3' DT E 1 8.102 0.108 -5.224 1.00 0.00 C +ATOM 566 H3' DT E 1 8.146 0.049 -4.114 1.00 0.00 H +ATOM 567 C2' DT E 1 6.740 -0.195 -5.789 1.00 0.00 C +ATOM 568 H2' DT E 1 6.070 -0.347 -5.008 1.00 0.00 H +ATOM 569 H2'' DT E 1 6.344 0.625 -6.388 1.00 0.00 H +ATOM 570 O3' DT E 1 8.801 1.316 -5.626 1.00 0.00 O +ATOM 571 P DT E 2 8.691 1.958 -7.120 1.00 0.00 P +ATOM 572 OP1 DT E 2 8.272 0.935 -8.107 1.00 0.00 O +ATOM 573 OP2 DT E 2 9.956 2.727 -7.391 1.00 0.00 O +ATOM 574 O5' DT E 2 7.473 3.039 -7.101 1.00 0.00 O +ATOM 575 C5' DT E 2 6.319 2.953 -7.917 1.00 0.00 C +ATOM 576 H5' DT E 2 5.796 1.992 -7.817 1.00 0.00 H +ATOM 577 H5'' DT E 2 6.627 3.151 -8.977 1.00 0.00 H +ATOM 578 C4' DT E 2 5.212 4.010 -7.647 1.00 0.00 C +ATOM 579 H4' DT E 2 4.490 3.824 -8.431 1.00 0.00 H +ATOM 580 O4' DT E 2 4.677 3.782 -6.398 1.00 0.00 O +ATOM 581 C1' DT E 2 3.753 4.800 -6.071 1.00 0.00 C +ATOM 582 H1' DT E 2 2.779 4.473 -6.406 1.00 0.00 H +ATOM 583 N1 DT E 2 3.773 5.097 -4.632 1.00 0.00 N +ATOM 584 C6 DT E 2 2.844 4.508 -3.797 1.00 0.00 C +ATOM 585 H6 DT E 2 2.198 3.786 -4.234 1.00 0.00 H +ATOM 586 C5 DT E 2 2.742 4.823 -2.468 1.00 0.00 C +ATOM 587 C7 DT E 2 1.671 4.135 -1.677 1.00 0.00 C +ATOM 588 H71 DT E 2 2.015 3.695 -0.790 1.00 0.00 H +ATOM 589 H72 DT E 2 0.934 4.855 -1.336 1.00 0.00 H +ATOM 590 H73 DT E 2 1.118 3.503 -2.329 1.00 0.00 H +ATOM 591 C4 DT E 2 3.725 5.692 -1.843 1.00 0.00 C +ATOM 592 O4 DT E 2 3.851 6.031 -0.639 1.00 0.00 O +ATOM 593 N3 DT E 2 4.538 6.234 -2.743 1.00 0.00 N +ATOM 594 H3 DT E 2 5.295 6.800 -2.333 1.00 0.00 H +ATOM 595 C2 DT E 2 4.657 6.009 -4.051 1.00 0.00 C +ATOM 596 O2 DT E 2 5.556 6.567 -4.627 1.00 0.00 O +ATOM 597 C3' DT E 2 5.516 5.506 -7.580 1.00 0.00 C +ATOM 598 H3' DT E 2 6.093 5.699 -6.686 1.00 0.00 H +ATOM 599 C2' DT E 2 4.115 5.936 -7.081 1.00 0.00 C +ATOM 600 H2' DT E 2 4.221 6.956 -6.659 1.00 0.00 H +ATOM 601 H2'' DT E 2 3.368 5.918 -7.850 1.00 0.00 H +ATOM 602 O3' DT E 2 6.056 6.123 -8.735 1.00 0.00 O +ATOM 603 P DT E 3 7.026 7.432 -8.683 1.00 0.00 P +ATOM 604 OP1 DT E 3 6.293 8.544 -8.017 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.529 7.689 -10.083 1.00 0.00 O +ATOM 606 O5' DT E 3 8.345 6.976 -7.841 1.00 0.00 O +ATOM 607 C5' DT E 3 8.384 6.694 -6.459 1.00 0.00 C +ATOM 608 H5' DT E 3 7.716 7.351 -5.914 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.163 5.647 -6.261 1.00 0.00 H +ATOM 610 C4' DT E 3 9.667 7.100 -5.705 1.00 0.00 C +ATOM 611 H4' DT E 3 9.911 8.102 -6.056 1.00 0.00 H +ATOM 612 O4' DT E 3 9.506 7.157 -4.329 1.00 0.00 O +ATOM 613 C1' DT E 3 9.752 5.819 -3.805 1.00 0.00 C +ATOM 614 H1' DT E 3 10.505 6.059 -3.029 1.00 0.00 H +ATOM 615 N1 DT E 3 8.622 5.104 -3.155 1.00 0.00 N +ATOM 616 C6 DT E 3 7.785 4.165 -3.742 1.00 0.00 C +ATOM 617 H6 DT E 3 7.913 3.916 -4.806 1.00 0.00 H +ATOM 618 C5 DT E 3 6.768 3.608 -3.045 1.00 0.00 C +ATOM 619 C7 DT E 3 5.901 2.518 -3.741 1.00 0.00 C +ATOM 620 H71 DT E 3 4.895 2.738 -3.683 1.00 0.00 H +ATOM 621 H72 DT E 3 6.098 2.495 -4.771 1.00 0.00 H +ATOM 622 H73 DT E 3 6.056 1.620 -3.247 1.00 0.00 H +ATOM 623 C4 DT E 3 6.557 3.902 -1.625 1.00 0.00 C +ATOM 624 O4 DT E 3 5.662 3.449 -0.953 1.00 0.00 O +ATOM 625 N3 DT E 3 7.520 4.685 -1.089 1.00 0.00 N +ATOM 626 H3 DT E 3 7.517 4.736 -0.078 1.00 0.00 H +ATOM 627 C2 DT E 3 8.538 5.316 -1.775 1.00 0.00 C +ATOM 628 O2 DT E 3 9.314 5.972 -1.152 1.00 0.00 O +ATOM 629 C3' DT E 3 10.822 6.118 -5.904 1.00 0.00 C +ATOM 630 H3' DT E 3 10.785 5.669 -6.920 1.00 0.00 H +ATOM 631 C2' DT E 3 10.500 5.048 -4.869 1.00 0.00 C +ATOM 632 H2' DT E 3 9.877 4.270 -5.362 1.00 0.00 H +ATOM 633 H2'' DT E 3 11.429 4.708 -4.422 1.00 0.00 H +ATOM 634 O3' DT E 3 12.087 6.782 -5.725 1.00 0.00 O +ATOM 635 HO3' DT E 3 12.223 7.489 -6.344 1.00 0.00 H TER 636 DT E 3 -HETATM 637 HO5' DAN F 1 9.354 -3.797 3.387 1.00 0.00 H -HETATM 638 O5' DAN F 1 8.632 -4.379 3.575 1.00 0.00 O -HETATM 639 C5' DAN F 1 7.737 -3.603 4.343 1.00 0.00 C -HETATM 640 H5' DAN F 1 7.737 -2.740 3.800 1.00 0.00 H -HETATM 641 H5'' DAN F 1 8.149 -3.586 5.440 1.00 0.00 H -HETATM 642 C4' DAN F 1 6.308 -3.997 4.518 1.00 0.00 C -HETATM 643 H4' DAN F 1 5.863 -3.401 5.281 1.00 0.00 H -HETATM 644 O4' DAN F 1 5.577 -3.685 3.265 1.00 0.00 O -HETATM 645 C1' DAN F 1 4.402 -4.523 3.466 1.00 0.00 C -HETATM 646 H1' DAN F 1 4.020 -4.044 4.253 1.00 0.00 H -HETATM 647 N9 DAN F 1 3.534 -4.594 2.242 1.00 0.00 N -HETATM 648 C8 DAN F 1 2.318 -3.906 2.126 1.00 0.00 C -HETATM 649 H8 DAN F 1 2.015 -3.199 2.869 1.00 0.00 H -HETATM 650 N7 DAN F 1 1.894 -3.977 0.818 1.00 0.00 N -HETATM 651 C5 DAN F 1 2.797 -4.806 0.216 1.00 0.00 C -HETATM 652 C6 DAN F 1 2.981 -5.290 -1.166 1.00 0.00 C -HETATM 653 N6 DAN F 1 2.293 -5.042 -2.101 1.00 0.00 N -HETATM 654 H61 DAN F 1 2.538 -5.424 -2.934 1.00 0.00 H -HETATM 655 H62 DAN F 1 1.422 -4.327 -1.904 1.00 0.00 H -HETATM 656 N1 DAN F 1 4.014 -6.126 -1.496 1.00 0.00 N -HETATM 657 C2 DAN F 1 4.821 -6.588 -0.480 1.00 0.00 C -HETATM 658 H2 DAN F 1 5.642 -7.038 -1.145 1.00 0.00 H -HETATM 659 N3 DAN F 1 4.962 -6.085 0.651 1.00 0.00 N -HETATM 660 C4 DAN F 1 3.885 -5.189 1.077 1.00 0.00 C -HETATM 661 C3' DAN F 1 6.157 -5.528 4.705 1.00 0.00 C -HETATM 662 H3' DAN F 1 6.843 -6.160 4.056 1.00 0.00 H -HETATM 663 C2' DAN F 1 4.813 -5.886 3.966 1.00 0.00 C -HETATM 664 H2' DAN F 1 4.979 -6.588 3.075 1.00 0.00 H -HETATM 665 H2'' DAN F 1 3.952 -6.173 4.552 1.00 0.00 H -HETATM 666 O3' DAN F 1 6.305 -6.041 6.075 1.00 0.00 O -HETATM 667 HO3' DAN F 1 5.724 -6.760 6.088 1.00 0.00 H +HETATM 637 HO5' DAN F 1 7.872 -7.373 11.710 1.00 0.00 H +HETATM 638 O5' DAN F 1 7.344 -6.766 12.209 1.00 0.00 O +HETATM 639 C5' DAN F 1 6.731 -5.926 11.259 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.547 -5.392 10.790 1.00 0.00 H +HETATM 641 H5'' DAN F 1 6.138 -5.198 11.791 1.00 0.00 H +HETATM 642 C4' DAN F 1 5.992 -6.667 10.132 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.152 -7.277 10.510 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.500 -5.665 9.260 1.00 0.00 O +HETATM 645 C1' DAN F 1 5.348 -6.168 7.912 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.339 -6.444 7.795 1.00 0.00 H +HETATM 647 N9 DAN F 1 5.655 -5.163 6.905 1.00 0.00 N +HETATM 648 C8 DAN F 1 5.526 -3.816 7.027 1.00 0.00 C +HETATM 649 H8 DAN F 1 5.324 -3.390 8.000 1.00 0.00 H +HETATM 650 N7 DAN F 1 5.631 -3.115 5.920 1.00 0.00 N +HETATM 651 C5 DAN F 1 5.830 -4.077 4.986 1.00 0.00 C +HETATM 652 C6 DAN F 1 5.845 -4.118 3.563 1.00 0.00 C +HETATM 653 N6 DAN F 1 5.769 -3.089 2.768 1.00 0.00 N +HETATM 654 H61 DAN F 1 5.762 -3.234 1.767 1.00 0.00 H +HETATM 655 H62 DAN F 1 5.331 -2.289 3.142 1.00 0.00 H +HETATM 656 N1 DAN F 1 5.998 -5.209 2.874 1.00 0.00 N +HETATM 657 C2 DAN F 1 6.015 -6.338 3.523 1.00 0.00 C +HETATM 658 H2 DAN F 1 6.101 -7.217 2.938 1.00 0.00 H +HETATM 659 N3 DAN F 1 5.946 -6.514 4.830 1.00 0.00 N +HETATM 660 C4 DAN F 1 5.825 -5.332 5.503 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.870 -7.586 9.200 1.00 0.00 C +HETATM 662 H3' DAN F 1 7.860 -7.154 9.169 1.00 0.00 H +HETATM 663 C2' DAN F 1 6.210 -7.425 7.846 1.00 0.00 C +HETATM 664 H2' DAN F 1 6.957 -7.370 7.053 1.00 0.00 H +HETATM 665 H2'' DAN F 1 5.604 -8.368 7.632 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.776 -8.935 9.668 1.00 0.00 O +HETATM 667 HO3' DAN F 1 7.170 -9.524 8.997 1.00 0.00 H TER 668 DAN F 1 -HETATM 669 HO5' DCN G 1 16.163 8.498 -0.408 1.00 0.00 H -HETATM 670 O5' DCN G 1 15.341 8.970 0.001 1.00 0.00 O -HETATM 671 C5' DCN G 1 14.184 8.100 -0.241 1.00 0.00 C -HETATM 672 H5' DCN G 1 14.778 7.065 -0.053 1.00 0.00 H -HETATM 673 H5'' DCN G 1 14.196 8.115 -1.308 1.00 0.00 H -HETATM 674 C4' DCN G 1 12.944 8.329 0.653 1.00 0.00 C -HETATM 675 H4' DCN G 1 12.623 9.339 0.736 1.00 0.00 H -HETATM 676 O4' DCN G 1 11.761 7.784 -0.081 1.00 0.00 O -HETATM 677 C1' DCN G 1 10.860 7.091 0.769 1.00 0.00 C -HETATM 678 H1' DCN G 1 9.970 7.655 0.861 1.00 0.00 H -HETATM 679 N1 DCN G 1 10.529 5.746 0.339 1.00 0.00 N -HETATM 680 C6 DCN G 1 9.158 5.498 -0.044 1.00 0.00 C -HETATM 681 H6 DCN G 1 8.624 6.360 -0.230 1.00 0.00 H -HETATM 682 C5 DCN G 1 8.837 4.308 -0.530 1.00 0.00 C -HETATM 683 H5 DCN G 1 7.785 3.995 -0.950 1.00 0.00 H -HETATM 684 C4 DCN G 1 9.910 3.257 -0.498 1.00 0.00 C -HETATM 685 N4 DCN G 1 9.515 2.163 -1.135 1.00 0.00 N -HETATM 686 H41 DCN G 1 10.225 1.464 -1.059 1.00 0.00 H -HETATM 687 H42 DCN G 1 8.718 2.019 -1.710 1.00 0.00 H -HETATM 688 N3 DCN G 1 11.209 3.528 -0.253 1.00 0.00 N -HETATM 689 C2 DCN G 1 11.485 4.740 0.268 1.00 0.00 C -HETATM 690 O2 DCN G 1 12.581 4.817 0.706 1.00 0.00 O -HETATM 691 C3' DCN G 1 12.938 7.649 2.030 1.00 0.00 C -HETATM 692 H3' DCN G 1 13.674 6.961 2.209 1.00 0.00 H -HETATM 693 C2' DCN G 1 11.422 7.146 2.164 1.00 0.00 C -HETATM 694 H2' DCN G 1 11.350 6.164 2.554 1.00 0.00 H -HETATM 695 H2'' DCN G 1 11.144 8.048 2.737 1.00 0.00 H -HETATM 696 O3' DCN G 1 13.353 8.611 3.088 1.00 0.00 O -HETATM 697 HO3' DCN G 1 13.062 8.420 4.049 1.00 0.00 H +HETATM 669 HO5' DCN G 1 7.777 -12.407 -8.908 1.00 0.00 H +HETATM 670 O5' DCN G 1 7.423 -13.037 -8.294 1.00 0.00 O +HETATM 671 C5' DCN G 1 6.277 -12.450 -7.678 1.00 0.00 C +HETATM 672 H5' DCN G 1 6.410 -12.491 -6.582 1.00 0.00 H +HETATM 673 H5'' DCN G 1 5.385 -12.987 -8.041 1.00 0.00 H +HETATM 674 C4' DCN G 1 5.962 -11.010 -8.085 1.00 0.00 C +HETATM 675 H4' DCN G 1 4.924 -10.850 -7.838 1.00 0.00 H +HETATM 676 O4' DCN G 1 6.686 -9.970 -7.450 1.00 0.00 O +HETATM 677 C1' DCN G 1 6.183 -8.770 -7.970 1.00 0.00 C +HETATM 678 H1' DCN G 1 5.354 -8.436 -7.339 1.00 0.00 H +HETATM 679 N1 DCN G 1 7.213 -7.670 -7.873 1.00 0.00 N +HETATM 680 C6 DCN G 1 7.116 -6.816 -6.771 1.00 0.00 C +HETATM 681 H6 DCN G 1 6.258 -6.878 -6.126 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.032 -5.934 -6.536 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.992 -5.330 -5.619 1.00 0.00 H +HETATM 684 C4 DCN G 1 8.972 -5.700 -7.496 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.845 -4.762 -7.275 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.443 -4.529 -8.016 1.00 0.00 H +HETATM 687 H42 DCN G 1 9.716 -3.994 -6.572 1.00 0.00 H +HETATM 688 N3 DCN G 1 9.197 -6.534 -8.490 1.00 0.00 N +HETATM 689 C2 DCN G 1 8.353 -7.610 -8.643 1.00 0.00 C +HETATM 690 O2 DCN G 1 8.630 -8.360 -9.565 1.00 0.00 O +HETATM 691 C3' DCN G 1 5.928 -10.538 -9.555 1.00 0.00 C +HETATM 692 H3' DCN G 1 6.907 -10.807 -10.000 1.00 0.00 H +HETATM 693 C2' DCN G 1 5.587 -9.052 -9.365 1.00 0.00 C +HETATM 694 H2' DCN G 1 5.948 -8.373 -10.142 1.00 0.00 H +HETATM 695 H2'' DCN G 1 4.483 -8.925 -9.338 1.00 0.00 H +HETATM 696 O3' DCN G 1 4.818 -11.034 -10.366 1.00 0.00 O +HETATM 697 HO3' DCN G 1 4.926 -10.607 -11.208 1.00 0.00 H TER 698 DCN G 1 -HETATM 699 HO5' DGN H 1 8.879 0.340 15.215 1.00 0.00 H -HETATM 700 O5' DGN H 1 9.429 1.270 14.907 1.00 0.00 O -HETATM 701 C5' DGN H 1 9.152 1.180 13.475 1.00 0.00 C -HETATM 702 H5' DGN H 1 9.686 0.254 13.178 1.00 0.00 H -HETATM 703 H5'' DGN H 1 9.489 2.044 12.787 1.00 0.00 H -HETATM 704 C4' DGN H 1 7.660 0.944 13.008 1.00 0.00 C -HETATM 705 H4' DGN H 1 7.128 1.846 13.276 1.00 0.00 H -HETATM 706 O4' DGN H 1 7.608 1.084 11.590 1.00 0.00 O -HETATM 707 C1' DGN H 1 6.885 0.063 10.958 1.00 0.00 C -HETATM 708 H1' DGN H 1 6.176 0.394 10.321 1.00 0.00 H -HETATM 709 N9 DGN H 1 7.892 -0.863 10.366 1.00 0.00 N -HETATM 710 C8 DGN H 1 9.269 -0.726 10.278 1.00 0.00 C -HETATM 711 H8 DGN H 1 9.767 0.031 10.803 1.00 0.00 H -HETATM 712 N7 DGN H 1 9.838 -1.743 9.663 1.00 0.00 N -HETATM 713 C5 DGN H 1 8.779 -2.526 9.107 1.00 0.00 C -HETATM 714 C6 DGN H 1 8.805 -3.763 8.420 1.00 0.00 C -HETATM 715 O6 DGN H 1 9.729 -4.399 7.977 1.00 0.00 O -HETATM 716 N1 DGN H 1 7.543 -4.176 8.093 1.00 0.00 N -HETATM 717 H1 DGN H 1 7.620 -4.755 7.201 1.00 0.00 H -HETATM 718 C2 DGN H 1 6.377 -3.523 8.519 1.00 0.00 C -HETATM 719 N2 DGN H 1 5.320 -3.836 7.778 1.00 0.00 N -HETATM 720 H21 DGN H 1 5.243 -4.612 7.095 1.00 0.00 H -HETATM 721 H22 DGN H 1 4.742 -3.089 7.559 1.00 0.00 H -HETATM 722 N3 DGN H 1 6.294 -2.480 9.247 1.00 0.00 N -HETATM 723 C4 DGN H 1 7.570 -1.985 9.615 1.00 0.00 C -HETATM 724 C3' DGN H 1 7.002 -0.370 13.399 1.00 0.00 C -HETATM 725 H3' DGN H 1 7.641 -1.260 13.632 1.00 0.00 H -HETATM 726 C2' DGN H 1 6.099 -0.584 12.233 1.00 0.00 C -HETATM 727 H2' DGN H 1 5.938 -1.588 12.078 1.00 0.00 H -HETATM 728 H2'' DGN H 1 5.291 0.086 12.325 1.00 0.00 H -HETATM 729 O3' DGN H 1 6.192 -0.155 14.663 1.00 0.00 O -HETATM 730 HO3' DGN H 1 5.537 0.455 14.381 1.00 0.00 H +HETATM 699 HO5' DGN H 1 11.168 1.540 1.763 1.00 0.00 H +HETATM 700 O5' DGN H 1 11.702 1.915 1.032 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.812 2.551 0.132 1.00 0.00 C +HETATM 702 H5' DGN H 1 11.209 2.652 -0.872 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.672 3.638 0.378 1.00 0.00 H +HETATM 704 C4' DGN H 1 9.351 1.976 0.026 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.903 2.487 -0.825 1.00 0.00 H +HETATM 706 O4' DGN H 1 9.305 0.610 -0.284 1.00 0.00 O +HETATM 707 C1' DGN H 1 8.059 0.034 0.237 1.00 0.00 C +HETATM 708 H1' DGN H 1 7.406 -0.301 -0.526 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.361 -1.161 0.947 1.00 0.00 N +HETATM 710 C8 DGN H 1 8.466 -2.431 0.408 1.00 0.00 C +HETATM 711 H8 DGN H 1 8.446 -2.521 -0.673 1.00 0.00 H +HETATM 712 N7 DGN H 1 8.733 -3.335 1.289 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.713 -2.663 2.486 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.806 -3.170 3.857 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.236 -4.223 4.310 1.00 0.00 O +HETATM 716 N1 DGN H 1 8.259 -2.254 4.726 1.00 0.00 N +HETATM 717 H1 DGN H 1 7.944 -2.645 5.589 1.00 0.00 H +HETATM 718 C2 DGN H 1 7.936 -0.996 4.394 1.00 0.00 C +HETATM 719 N2 DGN H 1 7.493 -0.217 5.315 1.00 0.00 N +HETATM 720 H21 DGN H 1 6.959 -0.636 6.052 1.00 0.00 H +HETATM 721 H22 DGN H 1 7.223 0.675 4.885 1.00 0.00 H +HETATM 722 N3 DGN H 1 8.193 -0.418 3.255 1.00 0.00 N +HETATM 723 C4 DGN H 1 8.433 -1.340 2.314 1.00 0.00 C +HETATM 724 C3' DGN H 1 8.496 2.133 1.304 1.00 0.00 C +HETATM 725 H3' DGN H 1 9.030 1.736 2.119 1.00 0.00 H +HETATM 726 C2' DGN H 1 7.389 1.216 0.911 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.725 0.894 1.749 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.682 1.704 0.253 1.00 0.00 H +HETATM 729 O3' DGN H 1 8.122 3.488 1.524 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.797 3.860 0.728 1.00 0.00 H TER 731 DGN H 1 -HETATM 732 HO5' DTN I 1 13.445 -5.542 1.119 1.00 0.00 H -HETATM 733 O5' DTN I 1 13.801 -5.454 0.318 1.00 0.00 O -HETATM 734 C5' DTN I 1 12.500 -4.920 -0.403 1.00 0.00 C -HETATM 735 H5' DTN I 1 12.438 -5.245 -1.342 1.00 0.00 H -HETATM 736 H5'' DTN I 1 12.583 -3.824 -0.426 1.00 0.00 H -HETATM 737 C4' DTN I 1 11.235 -5.513 0.237 1.00 0.00 C -HETATM 738 H4' DTN I 1 11.220 -5.640 1.347 1.00 0.00 H -HETATM 739 O4' DTN I 1 10.123 -4.653 -0.120 1.00 0.00 O -HETATM 740 C1' DTN I 1 8.925 -5.256 0.148 1.00 0.00 C -HETATM 741 H1' DTN I 1 8.783 -4.894 1.155 1.00 0.00 H -HETATM 742 N1 DTN I 1 7.899 -4.619 -0.663 1.00 0.00 N -HETATM 743 C6 DTN I 1 6.982 -3.769 -0.121 1.00 0.00 C -HETATM 744 H6 DTN I 1 7.014 -3.344 0.890 1.00 0.00 H -HETATM 745 C5 DTN I 1 6.019 -3.176 -0.912 1.00 0.00 C -HETATM 746 C7 DTN I 1 4.934 -2.238 -0.206 1.00 0.00 C -HETATM 747 H71 DTN I 1 5.009 -2.302 0.845 1.00 0.00 H -HETATM 748 H72 DTN I 1 4.659 -1.265 -0.745 1.00 0.00 H -HETATM 749 H73 DTN I 1 3.903 -2.630 -0.603 1.00 0.00 H -HETATM 750 C4 DTN I 1 6.042 -3.375 -2.297 1.00 0.00 C -HETATM 751 O4 DTN I 1 5.099 -2.984 -3.045 1.00 0.00 O -HETATM 752 N3 DTN I 1 6.881 -4.216 -2.762 1.00 0.00 N -HETATM 753 H3 DTN I 1 6.751 -4.484 -3.769 1.00 0.00 H -HETATM 754 C2 DTN I 1 7.983 -4.846 -2.185 1.00 0.00 C -HETATM 755 O2 DTN I 1 8.875 -5.388 -2.799 1.00 0.00 O -HETATM 756 C3' DTN I 1 10.689 -6.871 -0.430 1.00 0.00 C -HETATM 757 H3' DTN I 1 11.056 -6.943 -1.305 1.00 0.00 H -HETATM 758 C2' DTN I 1 9.201 -6.744 -0.056 1.00 0.00 C -HETATM 759 H2' DTN I 1 8.747 -7.388 -0.866 1.00 0.00 H -HETATM 760 H2'' DTN I 1 8.962 -7.430 0.818 1.00 0.00 H -HETATM 761 O3' DTN I 1 11.305 -8.008 0.303 1.00 0.00 O -HETATM 762 HO3' DTN I 1 11.130 -8.051 1.200 1.00 0.00 H +HETATM 732 HO5' DTN I 1 15.789 -0.571 5.031 1.00 0.00 H +HETATM 733 O5' DTN I 1 15.962 0.283 5.395 1.00 0.00 O +HETATM 734 C5' DTN I 1 15.045 1.173 4.789 1.00 0.00 C +HETATM 735 H5' DTN I 1 15.496 1.491 3.824 1.00 0.00 H +HETATM 736 H5'' DTN I 1 15.053 2.082 5.407 1.00 0.00 H +HETATM 737 C4' DTN I 1 13.541 0.755 4.432 1.00 0.00 C +HETATM 738 H4' DTN I 1 12.916 1.611 4.264 1.00 0.00 H +HETATM 739 O4' DTN I 1 13.412 -0.142 3.298 1.00 0.00 O +HETATM 740 C1' DTN I 1 12.062 -0.549 3.301 1.00 0.00 C +HETATM 741 H1' DTN I 1 11.477 0.263 2.852 1.00 0.00 H +HETATM 742 N1 DTN I 1 11.837 -1.761 2.452 1.00 0.00 N +HETATM 743 C6 DTN I 1 11.542 -1.536 1.110 1.00 0.00 C +HETATM 744 H6 DTN I 1 11.223 -0.512 0.896 1.00 0.00 H +HETATM 745 C5 DTN I 1 11.718 -2.481 0.117 1.00 0.00 C +HETATM 746 C7 DTN I 1 11.679 -2.066 -1.358 1.00 0.00 C +HETATM 747 H71 DTN I 1 12.646 -2.150 -1.801 1.00 0.00 H +HETATM 748 H72 DTN I 1 11.012 -2.742 -1.945 1.00 0.00 H +HETATM 749 H73 DTN I 1 11.342 -1.043 -1.547 1.00 0.00 H +HETATM 750 C4 DTN I 1 12.201 -3.756 0.536 1.00 0.00 C +HETATM 751 O4 DTN I 1 12.493 -4.671 -0.180 1.00 0.00 O +HETATM 752 N3 DTN I 1 12.280 -3.969 1.887 1.00 0.00 N +HETATM 753 H3 DTN I 1 12.450 -4.909 2.169 1.00 0.00 H +HETATM 754 C2 DTN I 1 12.250 -3.032 2.840 1.00 0.00 C +HETATM 755 O2 DTN I 1 12.582 -3.382 4.000 1.00 0.00 O +HETATM 756 C3' DTN I 1 12.947 -0.102 5.487 1.00 0.00 C +HETATM 757 H3' DTN I 1 13.609 -0.995 5.585 1.00 0.00 H +HETATM 758 C2' DTN I 1 11.684 -0.544 4.799 1.00 0.00 C +HETATM 759 H2' DTN I 1 11.340 -1.536 5.090 1.00 0.00 H +HETATM 760 H2'' DTN I 1 10.959 0.207 5.026 1.00 0.00 H +HETATM 761 O3' DTN I 1 12.721 0.538 6.796 1.00 0.00 O +HETATM 762 HO3' DTN I 1 12.576 -0.197 7.473 1.00 0.00 H TER 763 DTN I 1 ENDMDL MODEL 2 -ATOM 1 HO5' DA A 1 -9.943 -9.266 5.421 1.00 0.00 H -ATOM 2 O5' DA A 1 -10.915 -9.216 5.548 1.00 0.00 O -ATOM 3 C5' DA A 1 -11.349 -7.963 4.964 1.00 0.00 C -ATOM 4 H5' DA A 1 -11.112 -7.122 5.594 1.00 0.00 H -ATOM 5 H5'' DA A 1 -12.443 -8.044 4.789 1.00 0.00 H -ATOM 6 C4' DA A 1 -10.949 -7.585 3.554 1.00 0.00 C -ATOM 7 H4' DA A 1 -11.535 -6.696 3.137 1.00 0.00 H -ATOM 8 O4' DA A 1 -9.553 -7.423 3.414 1.00 0.00 O -ATOM 9 C1' DA A 1 -9.273 -7.201 1.951 1.00 0.00 C -ATOM 10 H1' DA A 1 -9.593 -6.122 1.692 1.00 0.00 H -ATOM 11 N9 DA A 1 -7.760 -7.224 1.747 1.00 0.00 N -ATOM 12 C8 DA A 1 -6.868 -6.418 2.392 1.00 0.00 C -ATOM 13 H8 DA A 1 -7.182 -5.913 3.223 1.00 0.00 H -ATOM 14 N7 DA A 1 -5.617 -6.401 2.003 1.00 0.00 N -ATOM 15 C5 DA A 1 -5.695 -7.222 0.972 1.00 0.00 C -ATOM 16 C6 DA A 1 -4.778 -7.799 0.063 1.00 0.00 C -ATOM 17 N6 DA A 1 -3.535 -7.363 -0.128 1.00 0.00 N -ATOM 18 H61 DA A 1 -3.166 -7.410 -1.059 1.00 0.00 H -ATOM 19 H62 DA A 1 -3.278 -6.529 0.220 1.00 0.00 H -ATOM 20 N1 DA A 1 -5.029 -8.645 -0.919 1.00 0.00 N -ATOM 21 C2 DA A 1 -6.283 -8.964 -1.029 1.00 0.00 C -ATOM 22 H2 DA A 1 -6.419 -9.670 -1.920 1.00 0.00 H -ATOM 23 N3 DA A 1 -7.283 -8.604 -0.244 1.00 0.00 N -ATOM 24 C4 DA A 1 -6.986 -7.764 0.772 1.00 0.00 C -ATOM 25 C3' DA A 1 -11.259 -8.680 2.436 1.00 0.00 C -ATOM 26 H3' DA A 1 -11.007 -9.668 2.835 1.00 0.00 H -ATOM 27 C2' DA A 1 -10.152 -8.313 1.318 1.00 0.00 C -ATOM 28 H2' DA A 1 -9.512 -9.090 1.183 1.00 0.00 H -ATOM 29 H2'' DA A 1 -10.454 -8.029 0.396 1.00 0.00 H -ATOM 30 O3' DA A 1 -12.465 -8.806 1.680 1.00 0.00 O -ATOM 31 P DA A 2 -13.901 -8.091 1.935 1.00 0.00 P -ATOM 32 OP1 DA A 2 -13.916 -7.216 3.161 1.00 0.00 O -ATOM 33 OP2 DA A 2 -15.016 -9.068 1.756 1.00 0.00 O -ATOM 34 O5' DA A 2 -13.936 -7.112 0.614 1.00 0.00 O -ATOM 35 C5' DA A 2 -12.878 -6.354 0.157 1.00 0.00 C -ATOM 36 H5' DA A 2 -12.098 -7.027 -0.265 1.00 0.00 H -ATOM 37 H5'' DA A 2 -12.414 -5.721 0.962 1.00 0.00 H -ATOM 38 C4' DA A 2 -13.319 -5.450 -0.807 1.00 0.00 C -ATOM 39 H4' DA A 2 -14.214 -5.796 -1.347 1.00 0.00 H -ATOM 40 O4' DA A 2 -13.756 -4.130 -0.404 1.00 0.00 O -ATOM 41 C1' DA A 2 -13.503 -3.186 -1.432 1.00 0.00 C -ATOM 42 H1' DA A 2 -14.496 -3.024 -1.845 1.00 0.00 H -ATOM 43 N9 DA A 2 -12.863 -1.878 -0.997 1.00 0.00 N -ATOM 44 C8 DA A 2 -12.065 -1.585 0.083 1.00 0.00 C -ATOM 45 H8 DA A 2 -11.745 -2.250 0.806 1.00 0.00 H -ATOM 46 N7 DA A 2 -11.904 -0.271 0.291 1.00 0.00 N -ATOM 47 C5 DA A 2 -12.523 0.281 -0.796 1.00 0.00 C -ATOM 48 C6 DA A 2 -12.499 1.604 -1.313 1.00 0.00 C -ATOM 49 N6 DA A 2 -11.805 2.583 -0.731 1.00 0.00 N -ATOM 50 H61 DA A 2 -11.594 3.264 -1.462 1.00 0.00 H -ATOM 51 H62 DA A 2 -11.050 2.193 -0.273 1.00 0.00 H -ATOM 52 N1 DA A 2 -13.267 1.874 -2.394 1.00 0.00 N -ATOM 53 C2 DA A 2 -13.867 0.847 -2.962 1.00 0.00 C -ATOM 54 H2 DA A 2 -14.443 1.201 -3.859 1.00 0.00 H -ATOM 55 N3 DA A 2 -13.995 -0.393 -2.614 1.00 0.00 N -ATOM 56 C4 DA A 2 -13.224 -0.646 -1.534 1.00 0.00 C -ATOM 57 C3' DA A 2 -12.238 -5.174 -1.845 1.00 0.00 C -ATOM 58 H3' DA A 2 -11.283 -5.067 -1.348 1.00 0.00 H -ATOM 59 C2' DA A 2 -12.630 -3.808 -2.450 1.00 0.00 C -ATOM 60 H2' DA A 2 -11.802 -3.206 -2.588 1.00 0.00 H -ATOM 61 H2'' DA A 2 -13.247 -3.868 -3.359 1.00 0.00 H -ATOM 62 O3' DA A 2 -12.353 -6.281 -2.720 1.00 0.00 O -ATOM 63 P DA A 3 -11.666 -6.483 -4.156 1.00 0.00 P -ATOM 64 OP1 DA A 3 -11.998 -5.283 -4.929 1.00 0.00 O -ATOM 65 OP2 DA A 3 -12.186 -7.788 -4.645 1.00 0.00 O -ATOM 66 O5' DA A 3 -10.058 -6.557 -3.829 1.00 0.00 O -ATOM 67 C5' DA A 3 -9.251 -5.390 -3.572 1.00 0.00 C -ATOM 68 H5' DA A 3 -8.857 -5.014 -4.522 1.00 0.00 H -ATOM 69 H5'' DA A 3 -9.925 -4.560 -3.318 1.00 0.00 H -ATOM 70 C4' DA A 3 -8.177 -5.620 -2.546 1.00 0.00 C -ATOM 71 H4' DA A 3 -8.637 -6.237 -1.817 1.00 0.00 H -ATOM 72 O4' DA A 3 -6.937 -6.226 -3.062 1.00 0.00 O -ATOM 73 C1' DA A 3 -5.842 -5.472 -2.586 1.00 0.00 C -ATOM 74 H1' DA A 3 -5.492 -5.847 -1.671 1.00 0.00 H -ATOM 75 N9 DA A 3 -4.746 -5.430 -3.637 1.00 0.00 N -ATOM 76 C8 DA A 3 -4.931 -5.441 -4.966 1.00 0.00 C -ATOM 77 H8 DA A 3 -5.894 -5.694 -5.465 1.00 0.00 H -ATOM 78 N7 DA A 3 -3.865 -5.094 -5.596 1.00 0.00 N -ATOM 79 C5 DA A 3 -2.922 -5.026 -4.522 1.00 0.00 C -ATOM 80 C6 DA A 3 -1.655 -4.472 -4.380 1.00 0.00 C -ATOM 81 N6 DA A 3 -0.923 -3.775 -5.273 1.00 0.00 N -ATOM 82 H61 DA A 3 -0.235 -3.206 -4.924 1.00 0.00 H -ATOM 83 H62 DA A 3 -1.569 -3.326 -5.947 1.00 0.00 H -ATOM 84 N1 DA A 3 -0.991 -4.424 -3.252 1.00 0.00 N -ATOM 85 C2 DA A 3 -1.574 -4.947 -2.207 1.00 0.00 C -ATOM 86 H2 DA A 3 -0.882 -4.861 -1.382 1.00 0.00 H -ATOM 87 N3 DA A 3 -2.882 -5.468 -2.139 1.00 0.00 N -ATOM 88 C4 DA A 3 -3.393 -5.477 -3.357 1.00 0.00 C -ATOM 89 C3' DA A 3 -7.786 -4.277 -1.873 1.00 0.00 C -ATOM 90 H3' DA A 3 -8.504 -3.463 -2.182 1.00 0.00 H -ATOM 91 C2' DA A 3 -6.356 -4.024 -2.473 1.00 0.00 C -ATOM 92 H2' DA A 3 -6.616 -3.550 -3.438 1.00 0.00 H -ATOM 93 H2'' DA A 3 -5.790 -3.337 -1.835 1.00 0.00 H -ATOM 94 O3' DA A 3 -7.694 -4.295 -0.382 1.00 0.00 O -ATOM 95 P DC A 4 -8.626 -3.374 0.506 1.00 0.00 P -ATOM 96 OP1 DC A 4 -8.855 -4.079 1.765 1.00 0.00 O -ATOM 97 OP2 DC A 4 -9.818 -3.099 -0.325 1.00 0.00 O -ATOM 98 O5' DC A 4 -7.807 -2.019 0.776 1.00 0.00 O -ATOM 99 C5' DC A 4 -7.599 -0.933 -0.167 1.00 0.00 C -ATOM 100 H5' DC A 4 -6.526 -0.622 0.050 1.00 0.00 H -ATOM 101 H5'' DC A 4 -7.540 -1.439 -1.078 1.00 0.00 H -ATOM 102 C4' DC A 4 -8.527 0.180 -0.163 1.00 0.00 C -ATOM 103 H4' DC A 4 -9.425 -0.084 -0.791 1.00 0.00 H -ATOM 104 O4' DC A 4 -8.997 0.397 1.176 1.00 0.00 O -ATOM 105 C1' DC A 4 -8.414 1.564 1.710 1.00 0.00 C -ATOM 106 H1' DC A 4 -9.174 2.230 1.916 1.00 0.00 H -ATOM 107 N1 DC A 4 -7.746 1.246 2.975 1.00 0.00 N -ATOM 108 C6 DC A 4 -6.575 0.544 2.974 1.00 0.00 C -ATOM 109 H6 DC A 4 -6.045 0.422 2.034 1.00 0.00 H -ATOM 110 C5 DC A 4 -6.102 -0.021 4.146 1.00 0.00 C -ATOM 111 H5 DC A 4 -5.153 -0.583 4.108 1.00 0.00 H -ATOM 112 C4 DC A 4 -6.719 0.400 5.348 1.00 0.00 C -ATOM 113 N4 DC A 4 -6.546 -0.316 6.369 1.00 0.00 N -ATOM 114 H41 DC A 4 -6.137 -1.162 6.117 1.00 0.00 H -ATOM 115 H42 DC A 4 -6.872 0.177 7.095 1.00 0.00 H -ATOM 116 N3 DC A 4 -7.608 1.350 5.399 1.00 0.00 N -ATOM 117 C2 DC A 4 -8.148 1.838 4.195 1.00 0.00 C -ATOM 118 O2 DC A 4 -9.170 2.561 4.221 1.00 0.00 O -ATOM 119 C3' DC A 4 -7.999 1.516 -0.587 1.00 0.00 C -ATOM 120 H3' DC A 4 -7.070 1.371 -1.065 1.00 0.00 H -ATOM 121 C2' DC A 4 -7.535 2.277 0.605 1.00 0.00 C -ATOM 122 H2' DC A 4 -6.577 2.055 0.832 1.00 0.00 H -ATOM 123 H2'' DC A 4 -7.702 3.355 0.431 1.00 0.00 H -ATOM 124 O3' DC A 4 -8.820 2.363 -1.457 1.00 0.00 O -ATOM 125 P DG A 5 -9.154 2.172 -3.030 1.00 0.00 P -ATOM 126 OP1 DG A 5 -8.923 3.427 -3.809 1.00 0.00 O -ATOM 127 OP2 DG A 5 -10.520 1.563 -3.065 1.00 0.00 O -ATOM 128 O5' DG A 5 -8.202 1.005 -3.576 1.00 0.00 O -ATOM 129 C5' DG A 5 -6.833 1.089 -3.748 1.00 0.00 C -ATOM 130 H5' DG A 5 -6.235 0.704 -2.939 1.00 0.00 H -ATOM 131 H5'' DG A 5 -6.754 2.106 -4.085 1.00 0.00 H -ATOM 132 C4' DG A 5 -6.386 0.116 -4.913 1.00 0.00 C -ATOM 133 H4' DG A 5 -6.329 -0.958 -4.563 1.00 0.00 H -ATOM 134 O4' DG A 5 -7.226 0.215 -6.022 1.00 0.00 O -ATOM 135 C1' DG A 5 -6.671 1.046 -7.041 1.00 0.00 C -ATOM 136 H1' DG A 5 -6.472 0.404 -7.896 1.00 0.00 H -ATOM 137 N9 DG A 5 -7.879 2.033 -7.241 1.00 0.00 N -ATOM 138 C8 DG A 5 -7.820 3.345 -7.628 1.00 0.00 C -ATOM 139 H8 DG A 5 -6.852 3.804 -7.962 1.00 0.00 H -ATOM 140 N7 DG A 5 -8.935 3.984 -7.698 1.00 0.00 N -ATOM 141 C5 DG A 5 -9.767 3.045 -7.050 1.00 0.00 C -ATOM 142 C6 DG A 5 -11.126 3.248 -6.536 1.00 0.00 C -ATOM 143 O6 DG A 5 -11.908 4.199 -6.533 1.00 0.00 O -ATOM 144 N1 DG A 5 -11.520 2.118 -5.833 1.00 0.00 N -ATOM 145 H1 DG A 5 -11.419 2.330 -4.868 1.00 0.00 H -ATOM 146 C2 DG A 5 -10.961 0.908 -6.035 1.00 0.00 C -ATOM 147 N2 DG A 5 -11.445 -0.055 -5.249 1.00 0.00 N -ATOM 148 H21 DG A 5 -11.604 0.289 -4.290 1.00 0.00 H -ATOM 149 H22 DG A 5 -10.761 -0.740 -5.095 1.00 0.00 H -ATOM 150 N3 DG A 5 -9.863 0.613 -6.610 1.00 0.00 N -ATOM 151 C4 DG A 5 -9.216 1.775 -6.962 1.00 0.00 C -ATOM 152 C3' DG A 5 -5.019 0.635 -5.352 1.00 0.00 C -ATOM 153 H3' DG A 5 -4.577 1.062 -4.475 1.00 0.00 H -ATOM 154 C2' DG A 5 -5.461 1.689 -6.425 1.00 0.00 C -ATOM 155 H2' DG A 5 -5.686 2.674 -5.864 1.00 0.00 H -ATOM 156 H2'' DG A 5 -4.671 1.945 -7.033 1.00 0.00 H -ATOM 157 O3' DG A 5 -4.102 -0.229 -5.992 1.00 0.00 O -ATOM 158 P DT A 6 -4.009 -1.804 -5.828 1.00 0.00 P -ATOM 159 OP1 DT A 6 -2.776 -2.326 -6.542 1.00 0.00 O -ATOM 160 OP2 DT A 6 -5.325 -2.305 -6.188 1.00 0.00 O -ATOM 161 O5' DT A 6 -3.853 -1.990 -4.289 1.00 0.00 O -ATOM 162 C5' DT A 6 -2.894 -1.273 -3.579 1.00 0.00 C -ATOM 163 H5' DT A 6 -1.951 -1.782 -3.396 1.00 0.00 H -ATOM 164 H5'' DT A 6 -2.740 -0.346 -4.014 1.00 0.00 H -ATOM 165 C4' DT A 6 -3.277 -0.975 -2.073 1.00 0.00 C -ATOM 166 H4' DT A 6 -4.278 -0.559 -2.200 1.00 0.00 H -ATOM 167 O4' DT A 6 -3.562 -2.067 -1.149 1.00 0.00 O -ATOM 168 C1' DT A 6 -3.500 -1.617 0.167 1.00 0.00 C -ATOM 169 H1' DT A 6 -4.398 -1.014 0.315 1.00 0.00 H -ATOM 170 N1 DT A 6 -3.504 -2.691 1.151 1.00 0.00 N -ATOM 171 C6 DT A 6 -4.452 -2.725 2.179 1.00 0.00 C -ATOM 172 H6 DT A 6 -5.317 -2.188 1.933 1.00 0.00 H -ATOM 173 C5 DT A 6 -4.445 -3.649 3.227 1.00 0.00 C -ATOM 174 C7 DT A 6 -5.588 -3.681 4.212 1.00 0.00 C -ATOM 175 H71 DT A 6 -5.750 -4.754 4.439 1.00 0.00 H -ATOM 176 H72 DT A 6 -5.175 -3.144 5.075 1.00 0.00 H -ATOM 177 H73 DT A 6 -6.461 -3.230 3.825 1.00 0.00 H -ATOM 178 C4 DT A 6 -3.289 -4.591 3.380 1.00 0.00 C -ATOM 179 O4 DT A 6 -3.163 -5.348 4.329 1.00 0.00 O -ATOM 180 N3 DT A 6 -2.319 -4.341 2.469 1.00 0.00 N -ATOM 181 H3 DT A 6 -1.562 -4.995 2.391 1.00 0.00 H -ATOM 182 C2 DT A 6 -2.399 -3.578 1.249 1.00 0.00 C -ATOM 183 O2 DT A 6 -1.472 -3.660 0.487 1.00 0.00 O -ATOM 184 C3' DT A 6 -2.209 -0.141 -1.285 1.00 0.00 C -ATOM 185 H3' DT A 6 -1.278 -0.324 -1.787 1.00 0.00 H -ATOM 186 C2' DT A 6 -2.241 -0.686 0.175 1.00 0.00 C -ATOM 187 H2' DT A 6 -1.357 -1.271 0.428 1.00 0.00 H -ATOM 188 H2'' DT A 6 -2.200 0.212 0.814 1.00 0.00 H -ATOM 189 O3' DT A 6 -2.297 1.314 -1.267 1.00 0.00 O -ATOM 190 P DA A 7 -3.591 2.116 -0.690 1.00 0.00 P -ATOM 191 OP1 DA A 7 -3.109 3.037 0.336 1.00 0.00 O -ATOM 192 OP2 DA A 7 -4.579 1.080 -0.274 1.00 0.00 O -ATOM 193 O5' DA A 7 -4.127 2.899 -2.071 1.00 0.00 O -ATOM 194 C5' DA A 7 -3.450 3.904 -2.784 1.00 0.00 C -ATOM 195 H5' DA A 7 -3.172 4.789 -2.216 1.00 0.00 H -ATOM 196 H5'' DA A 7 -2.451 3.431 -3.040 1.00 0.00 H -ATOM 197 C4' DA A 7 -4.183 4.229 -4.079 1.00 0.00 C -ATOM 198 H4' DA A 7 -4.112 3.357 -4.755 1.00 0.00 H -ATOM 199 O4' DA A 7 -5.557 4.532 -3.875 1.00 0.00 O -ATOM 200 C1' DA A 7 -5.584 5.996 -3.835 1.00 0.00 C -ATOM 201 H1' DA A 7 -6.117 6.425 -4.645 1.00 0.00 H -ATOM 202 N9 DA A 7 -6.248 6.431 -2.535 1.00 0.00 N -ATOM 203 C8 DA A 7 -7.204 5.707 -1.828 1.00 0.00 C -ATOM 204 H8 DA A 7 -7.743 4.861 -2.349 1.00 0.00 H -ATOM 205 N7 DA A 7 -7.396 6.155 -0.583 1.00 0.00 N -ATOM 206 C5 DA A 7 -6.529 7.263 -0.495 1.00 0.00 C -ATOM 207 C6 DA A 7 -6.250 8.177 0.537 1.00 0.00 C -ATOM 208 N6 DA A 7 -6.671 8.067 1.798 1.00 0.00 N -ATOM 209 H61 DA A 7 -6.191 8.630 2.458 1.00 0.00 H -ATOM 210 H62 DA A 7 -7.042 7.146 1.954 1.00 0.00 H -ATOM 211 N1 DA A 7 -5.447 9.193 0.336 1.00 0.00 N -ATOM 212 C2 DA A 7 -4.864 9.269 -0.845 1.00 0.00 C -ATOM 213 H2 DA A 7 -4.062 9.965 -0.952 1.00 0.00 H -ATOM 214 N3 DA A 7 -4.973 8.442 -1.890 1.00 0.00 N -ATOM 215 C4 DA A 7 -5.814 7.401 -1.663 1.00 0.00 C -ATOM 216 C3' DA A 7 -3.631 5.429 -4.861 1.00 0.00 C -ATOM 217 H3' DA A 7 -2.540 5.447 -4.792 1.00 0.00 H -ATOM 218 C2' DA A 7 -4.143 6.602 -4.048 1.00 0.00 C -ATOM 219 H2' DA A 7 -3.682 6.617 -3.084 1.00 0.00 H -ATOM 220 H2'' DA A 7 -4.220 7.605 -4.494 1.00 0.00 H -ATOM 221 O3' DA A 7 -4.302 5.573 -6.165 1.00 0.00 O -ATOM 222 P DA A 8 -3.698 6.595 -7.323 1.00 0.00 P -ATOM 223 OP1 DA A 8 -3.017 7.663 -6.634 1.00 0.00 O -ATOM 224 OP2 DA A 8 -4.764 6.952 -8.268 1.00 0.00 O -ATOM 225 O5' DA A 8 -2.590 5.721 -8.149 1.00 0.00 O -ATOM 226 C5' DA A 8 -1.321 5.463 -7.652 1.00 0.00 C -ATOM 227 H5' DA A 8 -0.962 6.335 -7.118 1.00 0.00 H -ATOM 228 H5'' DA A 8 -1.327 4.544 -7.084 1.00 0.00 H -ATOM 229 C4' DA A 8 -0.301 5.366 -8.768 1.00 0.00 C -ATOM 230 H4' DA A 8 -0.646 6.278 -9.347 1.00 0.00 H -ATOM 231 O4' DA A 8 1.018 5.525 -8.424 1.00 0.00 O -ATOM 232 C1' DA A 8 1.481 4.183 -8.121 1.00 0.00 C -ATOM 233 H1' DA A 8 2.566 4.120 -8.223 1.00 0.00 H -ATOM 234 N9 DA A 8 1.254 3.857 -6.699 1.00 0.00 N -ATOM 235 C8 DA A 8 2.030 4.422 -5.673 1.00 0.00 C -ATOM 236 H8 DA A 8 2.810 5.138 -5.922 1.00 0.00 H -ATOM 237 N7 DA A 8 1.694 3.969 -4.463 1.00 0.00 N -ATOM 238 C5 DA A 8 0.771 2.949 -4.715 1.00 0.00 C -ATOM 239 C6 DA A 8 -0.045 2.099 -4.000 1.00 0.00 C -ATOM 240 N6 DA A 8 -0.000 2.026 -2.669 1.00 0.00 N -ATOM 241 H61 DA A 8 0.545 2.674 -2.218 1.00 0.00 H -ATOM 242 H62 DA A 8 -0.717 1.469 -2.180 1.00 0.00 H -ATOM 243 N1 DA A 8 -0.954 1.363 -4.491 1.00 0.00 N -ATOM 244 C2 DA A 8 -1.094 1.326 -5.834 1.00 0.00 C -ATOM 245 H2 DA A 8 -1.897 0.622 -6.182 1.00 0.00 H -ATOM 246 N3 DA A 8 -0.507 2.127 -6.684 1.00 0.00 N -ATOM 247 C4 DA A 8 0.451 2.952 -6.103 1.00 0.00 C -ATOM 248 C3' DA A 8 -0.405 4.079 -9.609 1.00 0.00 C -ATOM 249 H3' DA A 8 -1.338 3.516 -9.365 1.00 0.00 H -ATOM 250 C2' DA A 8 0.838 3.318 -9.239 1.00 0.00 C -ATOM 251 H2' DA A 8 0.583 2.328 -8.847 1.00 0.00 H -ATOM 252 H2'' DA A 8 1.596 3.255 -10.006 1.00 0.00 H -ATOM 253 O3' DA A 8 -0.419 4.379 -10.911 1.00 0.00 O -ATOM 254 HO3' DA A 8 -1.080 5.028 -11.023 1.00 0.00 H +ATOM 1 HO5' DA A 1 -12.968 -10.464 1.871 1.00 0.00 H +ATOM 2 O5' DA A 1 -13.050 -10.148 2.752 1.00 0.00 O +ATOM 3 C5' DA A 1 -13.664 -8.861 2.664 1.00 0.00 C +ATOM 4 H5' DA A 1 -13.626 -8.512 3.701 1.00 0.00 H +ATOM 5 H5'' DA A 1 -14.691 -9.021 2.298 1.00 0.00 H +ATOM 6 C4' DA A 1 -13.021 -7.949 1.653 1.00 0.00 C +ATOM 7 H4' DA A 1 -13.563 -7.033 1.565 1.00 0.00 H +ATOM 8 O4' DA A 1 -11.619 -7.607 1.887 1.00 0.00 O +ATOM 9 C1' DA A 1 -10.984 -6.989 0.731 1.00 0.00 C +ATOM 10 H1' DA A 1 -11.022 -5.882 0.806 1.00 0.00 H +ATOM 11 N9 DA A 1 -9.576 -7.385 0.620 1.00 0.00 N +ATOM 12 C8 DA A 1 -8.504 -6.635 1.047 1.00 0.00 C +ATOM 13 H8 DA A 1 -8.579 -5.675 1.596 1.00 0.00 H +ATOM 14 N7 DA A 1 -7.365 -7.136 0.640 1.00 0.00 N +ATOM 15 C5 DA A 1 -7.655 -8.277 -0.131 1.00 0.00 C +ATOM 16 C6 DA A 1 -6.919 -9.173 -0.923 1.00 0.00 C +ATOM 17 N6 DA A 1 -5.633 -9.079 -1.194 1.00 0.00 N +ATOM 18 H61 DA A 1 -5.097 -9.547 -1.884 1.00 0.00 H +ATOM 19 H62 DA A 1 -5.332 -8.126 -0.993 1.00 0.00 H +ATOM 20 N1 DA A 1 -7.554 -10.231 -1.524 1.00 0.00 N +ATOM 21 C2 DA A 1 -8.847 -10.381 -1.276 1.00 0.00 C +ATOM 22 H2 DA A 1 -9.282 -11.259 -1.800 1.00 0.00 H +ATOM 23 N3 DA A 1 -9.654 -9.551 -0.644 1.00 0.00 N +ATOM 24 C4 DA A 1 -9.000 -8.489 -0.044 1.00 0.00 C +ATOM 25 C3' DA A 1 -12.934 -8.449 0.157 1.00 0.00 C +ATOM 26 H3' DA A 1 -12.324 -9.370 0.287 1.00 0.00 H +ATOM 27 C2' DA A 1 -11.952 -7.426 -0.406 1.00 0.00 C +ATOM 28 H2' DA A 1 -11.481 -7.907 -1.225 1.00 0.00 H +ATOM 29 H2'' DA A 1 -12.475 -6.512 -0.725 1.00 0.00 H +ATOM 30 O3' DA A 1 -14.157 -8.754 -0.572 1.00 0.00 O +ATOM 31 P DA A 2 -15.523 -7.909 -0.530 1.00 0.00 P +ATOM 32 OP1 DA A 2 -15.864 -7.437 0.843 1.00 0.00 O +ATOM 33 OP2 DA A 2 -16.574 -8.558 -1.263 1.00 0.00 O +ATOM 34 O5' DA A 2 -15.076 -6.592 -1.323 1.00 0.00 O +ATOM 35 C5' DA A 2 -14.896 -6.620 -2.723 1.00 0.00 C +ATOM 36 H5' DA A 2 -15.851 -6.821 -3.186 1.00 0.00 H +ATOM 37 H5'' DA A 2 -14.231 -7.425 -2.944 1.00 0.00 H +ATOM 38 C4' DA A 2 -14.327 -5.438 -3.440 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.707 -5.417 -4.448 1.00 0.00 H +ATOM 40 O4' DA A 2 -14.768 -4.132 -2.918 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.681 -3.315 -2.799 1.00 0.00 C +ATOM 42 H1' DA A 2 -13.560 -2.916 -3.818 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.756 -2.137 -1.876 1.00 0.00 N +ATOM 44 C8 DA A 2 -13.614 -2.025 -0.503 1.00 0.00 C +ATOM 45 H8 DA A 2 -13.257 -2.860 0.078 1.00 0.00 H +ATOM 46 N7 DA A 2 -13.804 -0.792 -0.042 1.00 0.00 N +ATOM 47 C5 DA A 2 -13.813 -0.007 -1.209 1.00 0.00 C +ATOM 48 C6 DA A 2 -13.902 1.372 -1.423 1.00 0.00 C +ATOM 49 N6 DA A 2 -13.680 2.263 -0.475 1.00 0.00 N +ATOM 50 H61 DA A 2 -13.292 3.166 -0.805 1.00 0.00 H +ATOM 51 H62 DA A 2 -13.317 1.957 0.419 1.00 0.00 H +ATOM 52 N1 DA A 2 -14.094 1.809 -2.665 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.196 0.943 -3.680 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.352 1.354 -4.685 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.138 -0.403 -3.615 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.916 -0.809 -2.337 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.788 -5.328 -3.494 1.00 0.00 C +ATOM 58 H3' DA A 2 -12.208 -6.245 -3.109 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.504 -4.145 -2.605 1.00 0.00 C +ATOM 60 H2' DA A 2 -12.363 -4.463 -1.553 1.00 0.00 H +ATOM 61 H2'' DA A 2 -11.686 -3.651 -2.975 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.247 -5.102 -4.794 1.00 0.00 O +ATOM 63 P DA A 3 -11.588 -6.344 -5.704 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.118 -5.749 -6.942 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.494 -7.514 -5.685 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.290 -6.690 -4.808 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.251 -5.688 -4.648 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.306 -6.145 -5.095 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.470 -4.728 -5.138 1.00 0.00 H +ATOM 70 C4' DA A 3 -9.106 -5.434 -3.184 1.00 0.00 C +ATOM 71 H4' DA A 3 -9.912 -5.962 -2.635 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.903 -6.087 -2.740 1.00 0.00 O +ATOM 73 C1' DA A 3 -7.198 -5.234 -1.871 1.00 0.00 C +ATOM 74 H1' DA A 3 -7.552 -5.204 -0.853 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.749 -5.593 -1.891 1.00 0.00 N +ATOM 76 C8 DA A 3 -4.978 -5.946 -0.824 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.161 -5.696 0.207 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.987 -6.738 -1.117 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.947 -6.648 -2.516 1.00 0.00 C +ATOM 80 C6 DA A 3 -3.132 -7.246 -3.483 1.00 0.00 C +ATOM 81 N6 DA A 3 -2.027 -7.945 -3.220 1.00 0.00 N +ATOM 82 H61 DA A 3 -1.475 -8.239 -4.018 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.680 -8.018 -2.237 1.00 0.00 H +ATOM 84 N1 DA A 3 -3.382 -7.131 -4.786 1.00 0.00 N +ATOM 85 C2 DA A 3 -4.472 -6.515 -5.149 1.00 0.00 C +ATOM 86 H2 DA A 3 -4.604 -6.446 -6.197 1.00 0.00 H +ATOM 87 N3 DA A 3 -5.426 -5.954 -4.337 1.00 0.00 N +ATOM 88 C4 DA A 3 -5.048 -6.040 -3.022 1.00 0.00 C +ATOM 89 C3' DA A 3 -8.990 -4.040 -2.682 1.00 0.00 C +ATOM 90 H3' DA A 3 -9.413 -3.351 -3.364 1.00 0.00 H +ATOM 91 C2' DA A 3 -7.483 -3.867 -2.401 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.955 -3.724 -3.342 1.00 0.00 H +ATOM 93 H2'' DA A 3 -7.222 -3.000 -1.711 1.00 0.00 H +ATOM 94 O3' DA A 3 -9.822 -4.098 -1.521 1.00 0.00 O +ATOM 95 P DC A 4 -9.897 -3.035 -0.305 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.638 -3.197 0.507 1.00 0.00 O +ATOM 97 OP2 DC A 4 -11.131 -3.444 0.402 1.00 0.00 O +ATOM 98 O5' DC A 4 -10.059 -1.620 -0.986 1.00 0.00 O +ATOM 99 C5' DC A 4 -9.454 -0.442 -0.407 1.00 0.00 C +ATOM 100 H5' DC A 4 -8.425 -0.701 0.044 1.00 0.00 H +ATOM 101 H5'' DC A 4 -9.234 0.243 -1.205 1.00 0.00 H +ATOM 102 C4' DC A 4 -10.414 0.321 0.543 1.00 0.00 C +ATOM 103 H4' DC A 4 -11.354 0.347 0.004 1.00 0.00 H +ATOM 104 O4' DC A 4 -10.616 -0.269 1.854 1.00 0.00 O +ATOM 105 C1' DC A 4 -9.888 0.603 2.742 1.00 0.00 C +ATOM 106 H1' DC A 4 -10.645 1.221 3.298 1.00 0.00 H +ATOM 107 N1 DC A 4 -9.080 -0.189 3.732 1.00 0.00 N +ATOM 108 C6 DC A 4 -8.572 -1.464 3.445 1.00 0.00 C +ATOM 109 H6 DC A 4 -8.728 -1.898 2.417 1.00 0.00 H +ATOM 110 C5 DC A 4 -7.694 -2.120 4.242 1.00 0.00 C +ATOM 111 H5 DC A 4 -7.252 -3.068 4.038 1.00 0.00 H +ATOM 112 C4 DC A 4 -7.428 -1.469 5.465 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.476 -2.003 6.177 1.00 0.00 N +ATOM 114 H41 DC A 4 -6.050 -2.866 5.870 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.079 -1.449 6.894 1.00 0.00 H +ATOM 116 N3 DC A 4 -8.114 -0.414 5.897 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.939 0.304 5.037 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.692 1.194 5.507 1.00 0.00 O +ATOM 119 C3' DC A 4 -9.961 1.800 0.614 1.00 0.00 C +ATOM 120 H3' DC A 4 -9.296 2.069 -0.164 1.00 0.00 H +ATOM 121 C2' DC A 4 -9.101 1.684 1.939 1.00 0.00 C +ATOM 122 H2' DC A 4 -8.113 1.286 1.780 1.00 0.00 H +ATOM 123 H2'' DC A 4 -8.964 2.636 2.374 1.00 0.00 H +ATOM 124 O3' DC A 4 -11.007 2.748 0.766 1.00 0.00 O +ATOM 125 P DG A 5 -11.024 4.308 0.279 1.00 0.00 P +ATOM 126 OP1 DG A 5 -11.432 5.223 1.387 1.00 0.00 O +ATOM 127 OP2 DG A 5 -11.922 4.317 -0.867 1.00 0.00 O +ATOM 128 O5' DG A 5 -9.503 4.665 -0.287 1.00 0.00 O +ATOM 129 C5' DG A 5 -8.379 5.095 0.539 1.00 0.00 C +ATOM 130 H5' DG A 5 -8.621 6.060 0.851 1.00 0.00 H +ATOM 131 H5'' DG A 5 -8.426 4.519 1.451 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.934 4.777 0.073 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.479 4.240 0.830 1.00 0.00 H +ATOM 134 O4' DG A 5 -6.868 4.035 -1.108 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.032 4.576 -2.081 1.00 0.00 C +ATOM 136 H1' DG A 5 -5.152 3.859 -2.249 1.00 0.00 H +ATOM 137 N9 DG A 5 -6.872 4.720 -3.276 1.00 0.00 N +ATOM 138 C8 DG A 5 -8.149 5.166 -3.379 1.00 0.00 C +ATOM 139 H8 DG A 5 -8.716 5.331 -2.470 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.602 5.348 -4.557 1.00 0.00 N +ATOM 141 C5 DG A 5 -7.482 5.140 -5.362 1.00 0.00 C +ATOM 142 C6 DG A 5 -7.340 5.252 -6.771 1.00 0.00 C +ATOM 143 O6 DG A 5 -8.110 5.661 -7.668 1.00 0.00 O +ATOM 144 N1 DG A 5 -6.113 4.737 -7.136 1.00 0.00 N +ATOM 145 H1 DG A 5 -5.976 4.316 -8.043 1.00 0.00 H +ATOM 146 C2 DG A 5 -5.056 4.512 -6.297 1.00 0.00 C +ATOM 147 N2 DG A 5 -3.973 4.027 -6.765 1.00 0.00 N +ATOM 148 H21 DG A 5 -4.115 3.573 -7.635 1.00 0.00 H +ATOM 149 H22 DG A 5 -3.306 3.627 -6.081 1.00 0.00 H +ATOM 150 N3 DG A 5 -5.116 4.537 -4.989 1.00 0.00 N +ATOM 151 C4 DG A 5 -6.370 4.791 -4.574 1.00 0.00 C +ATOM 152 C3' DG A 5 -6.206 6.127 -0.225 1.00 0.00 C +ATOM 153 H3' DG A 5 -6.954 6.951 -0.325 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.540 5.944 -1.599 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.829 6.756 -2.327 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.449 5.985 -1.441 1.00 0.00 H +ATOM 157 O3' DG A 5 -5.263 6.448 0.796 1.00 0.00 O +ATOM 158 P DT A 6 -5.422 7.789 1.683 1.00 0.00 P +ATOM 159 OP1 DT A 6 -6.063 8.765 0.800 1.00 0.00 O +ATOM 160 OP2 DT A 6 -4.076 8.045 2.243 1.00 0.00 O +ATOM 161 O5' DT A 6 -6.349 7.397 2.818 1.00 0.00 O +ATOM 162 C5' DT A 6 -5.963 6.371 3.733 1.00 0.00 C +ATOM 163 H5' DT A 6 -6.253 5.417 3.334 1.00 0.00 H +ATOM 164 H5'' DT A 6 -4.908 6.297 3.889 1.00 0.00 H +ATOM 165 C4' DT A 6 -6.614 6.620 5.075 1.00 0.00 C +ATOM 166 H4' DT A 6 -7.587 7.080 4.860 1.00 0.00 H +ATOM 167 O4' DT A 6 -6.949 5.422 5.782 1.00 0.00 O +ATOM 168 C1' DT A 6 -6.195 5.372 6.958 1.00 0.00 C +ATOM 169 H1' DT A 6 -6.833 5.808 7.702 1.00 0.00 H +ATOM 170 N1 DT A 6 -5.859 3.981 7.332 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.597 3.422 7.359 1.00 0.00 C +ATOM 172 H6 DT A 6 -3.750 4.066 7.241 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.481 2.055 7.407 1.00 0.00 C +ATOM 174 C7 DT A 6 -3.138 1.411 7.608 1.00 0.00 C +ATOM 175 H71 DT A 6 -2.516 1.997 8.287 1.00 0.00 H +ATOM 176 H72 DT A 6 -3.256 0.342 7.911 1.00 0.00 H +ATOM 177 H73 DT A 6 -2.529 1.355 6.675 1.00 0.00 H +ATOM 178 C4 DT A 6 -5.670 1.281 7.659 1.00 0.00 C +ATOM 179 O4 DT A 6 -5.682 0.080 7.903 1.00 0.00 O +ATOM 180 N3 DT A 6 -6.853 1.900 7.639 1.00 0.00 N +ATOM 181 H3 DT A 6 -7.608 1.303 7.356 1.00 0.00 H +ATOM 182 C2 DT A 6 -7.004 3.279 7.667 1.00 0.00 C +ATOM 183 O2 DT A 6 -8.081 3.787 8.000 1.00 0.00 O +ATOM 184 C3' DT A 6 -5.645 7.544 5.869 1.00 0.00 C +ATOM 185 H3' DT A 6 -4.954 8.019 5.195 1.00 0.00 H +ATOM 186 C2' DT A 6 -5.027 6.374 6.656 1.00 0.00 C +ATOM 187 H2' DT A 6 -4.363 5.782 6.016 1.00 0.00 H +ATOM 188 H2'' DT A 6 -4.420 6.731 7.509 1.00 0.00 H +ATOM 189 O3' DT A 6 -6.244 8.645 6.514 1.00 0.00 O +ATOM 190 P DA A 7 -6.082 9.041 8.081 1.00 0.00 P +ATOM 191 OP1 DA A 7 -6.554 7.983 8.942 1.00 0.00 O +ATOM 192 OP2 DA A 7 -6.622 10.433 8.285 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.526 9.157 8.292 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.803 10.329 7.915 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.738 10.873 8.801 1.00 0.00 H +ATOM 196 H5'' DA A 7 -4.456 10.898 7.285 1.00 0.00 H +ATOM 197 C4' DA A 7 -2.412 10.031 7.253 1.00 0.00 C +ATOM 198 H4' DA A 7 -1.760 9.564 7.979 1.00 0.00 H +ATOM 199 O4' DA A 7 -2.478 9.214 6.083 1.00 0.00 O +ATOM 200 C1' DA A 7 -1.646 9.745 5.107 1.00 0.00 C +ATOM 201 H1' DA A 7 -1.060 9.006 4.576 1.00 0.00 H +ATOM 202 N9 DA A 7 -2.496 10.320 4.043 1.00 0.00 N +ATOM 203 C8 DA A 7 -3.836 10.632 4.130 1.00 0.00 C +ATOM 204 H8 DA A 7 -4.394 10.608 4.994 1.00 0.00 H +ATOM 205 N7 DA A 7 -4.359 11.111 2.996 1.00 0.00 N +ATOM 206 C5 DA A 7 -3.321 10.837 2.093 1.00 0.00 C +ATOM 207 C6 DA A 7 -3.294 10.727 0.672 1.00 0.00 C +ATOM 208 N6 DA A 7 -4.233 10.633 -0.189 1.00 0.00 N +ATOM 209 H61 DA A 7 -3.825 10.263 -1.017 1.00 0.00 H +ATOM 210 H62 DA A 7 -4.949 10.062 0.346 1.00 0.00 H +ATOM 211 N1 DA A 7 -2.144 10.482 0.079 1.00 0.00 N +ATOM 212 C2 DA A 7 -1.068 10.253 0.838 1.00 0.00 C +ATOM 213 H2 DA A 7 -0.169 9.980 0.268 1.00 0.00 H +ATOM 214 N3 DA A 7 -0.956 10.188 2.134 1.00 0.00 N +ATOM 215 C4 DA A 7 -2.146 10.470 2.705 1.00 0.00 C +ATOM 216 C3' DA A 7 -1.662 11.356 6.871 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.450 12.038 6.489 1.00 0.00 H +ATOM 218 C2' DA A 7 -0.751 10.865 5.701 1.00 0.00 C +ATOM 219 H2' DA A 7 -0.655 11.734 5.070 1.00 0.00 H +ATOM 220 H2'' DA A 7 0.191 10.440 6.030 1.00 0.00 H +ATOM 221 O3' DA A 7 -0.946 11.962 7.951 1.00 0.00 O +ATOM 222 P DA A 8 0.088 13.192 7.724 1.00 0.00 P +ATOM 223 OP1 DA A 8 0.669 13.505 9.068 1.00 0.00 O +ATOM 224 OP2 DA A 8 -0.655 14.261 7.024 1.00 0.00 O +ATOM 225 O5' DA A 8 1.332 12.725 6.705 1.00 0.00 O +ATOM 226 C5' DA A 8 2.248 11.665 7.131 1.00 0.00 C +ATOM 227 H5' DA A 8 2.767 12.047 8.047 1.00 0.00 H +ATOM 228 H5'' DA A 8 1.811 10.740 7.436 1.00 0.00 H +ATOM 229 C4' DA A 8 3.258 11.201 6.100 1.00 0.00 C +ATOM 230 H4' DA A 8 4.077 10.703 6.629 1.00 0.00 H +ATOM 231 O4' DA A 8 2.640 10.231 5.242 1.00 0.00 O +ATOM 232 C1' DA A 8 3.380 10.154 4.039 1.00 0.00 C +ATOM 233 H1' DA A 8 4.307 9.700 4.200 1.00 0.00 H +ATOM 234 N9 DA A 8 2.666 9.387 2.980 1.00 0.00 N +ATOM 235 C8 DA A 8 1.961 8.216 3.211 1.00 0.00 C +ATOM 236 H8 DA A 8 1.766 7.789 4.151 1.00 0.00 H +ATOM 237 N7 DA A 8 1.491 7.667 2.158 1.00 0.00 N +ATOM 238 C5 DA A 8 2.105 8.402 1.144 1.00 0.00 C +ATOM 239 C6 DA A 8 1.965 8.368 -0.250 1.00 0.00 C +ATOM 240 N6 DA A 8 1.153 7.619 -0.963 1.00 0.00 N +ATOM 241 H61 DA A 8 1.323 7.610 -1.951 1.00 0.00 H +ATOM 242 H62 DA A 8 0.653 6.856 -0.526 1.00 0.00 H +ATOM 243 N1 DA A 8 2.611 9.206 -1.055 1.00 0.00 N +ATOM 244 C2 DA A 8 3.456 10.064 -0.485 1.00 0.00 C +ATOM 245 H2 DA A 8 3.891 10.785 -1.168 1.00 0.00 H +ATOM 246 N3 DA A 8 3.661 10.292 0.803 1.00 0.00 N +ATOM 247 C4 DA A 8 2.845 9.447 1.607 1.00 0.00 C +ATOM 248 C3' DA A 8 3.859 12.313 5.155 1.00 0.00 C +ATOM 249 H3' DA A 8 3.236 13.187 5.185 1.00 0.00 H +ATOM 250 C2' DA A 8 3.707 11.649 3.756 1.00 0.00 C +ATOM 251 H2' DA A 8 2.894 12.106 3.127 1.00 0.00 H +ATOM 252 H2'' DA A 8 4.628 11.727 3.151 1.00 0.00 H +ATOM 253 O3' DA A 8 5.232 12.589 5.436 1.00 0.00 O +ATOM 254 HO3' DA A 8 5.693 11.832 5.763 1.00 0.00 H TER 255 DA A 8 -ATOM 256 HO5' DA B 1 -7.035 -0.063 11.238 1.00 0.00 H -ATOM 257 O5' DA B 1 -7.154 0.683 11.857 1.00 0.00 O -ATOM 258 C5' DA B 1 -6.217 1.603 11.325 1.00 0.00 C -ATOM 259 H5' DA B 1 -5.302 1.019 11.183 1.00 0.00 H -ATOM 260 H5'' DA B 1 -5.978 2.383 12.029 1.00 0.00 H -ATOM 261 C4' DA B 1 -6.675 2.179 9.976 1.00 0.00 C -ATOM 262 H4' DA B 1 -7.745 2.139 9.835 1.00 0.00 H -ATOM 263 O4' DA B 1 -5.946 1.517 8.919 1.00 0.00 O -ATOM 264 C1' DA B 1 -4.670 2.060 8.665 1.00 0.00 C -ATOM 265 H1' DA B 1 -3.933 1.532 9.214 1.00 0.00 H -ATOM 266 N9 DA B 1 -4.326 2.024 7.197 1.00 0.00 N -ATOM 267 C8 DA B 1 -4.488 2.997 6.278 1.00 0.00 C -ATOM 268 H8 DA B 1 -5.065 3.883 6.584 1.00 0.00 H -ATOM 269 N7 DA B 1 -4.025 2.716 5.159 1.00 0.00 N -ATOM 270 C5 DA B 1 -3.425 1.423 5.316 1.00 0.00 C -ATOM 271 C6 DA B 1 -2.682 0.504 4.545 1.00 0.00 C -ATOM 272 N6 DA B 1 -2.340 0.628 3.265 1.00 0.00 N -ATOM 273 H61 DA B 1 -1.675 0.016 3.033 1.00 0.00 H -ATOM 274 H62 DA B 1 -2.734 1.377 2.694 1.00 0.00 H -ATOM 275 N1 DA B 1 -2.240 -0.624 5.096 1.00 0.00 N -ATOM 276 C2 DA B 1 -2.390 -0.801 6.399 1.00 0.00 C -ATOM 277 H2 DA B 1 -2.009 -1.720 6.760 1.00 0.00 H -ATOM 278 N3 DA B 1 -2.991 0.027 7.270 1.00 0.00 N -ATOM 279 C4 DA B 1 -3.551 1.045 6.627 1.00 0.00 C -ATOM 280 C3' DA B 1 -6.192 3.651 9.797 1.00 0.00 C -ATOM 281 H3' DA B 1 -6.584 4.168 8.944 1.00 0.00 H -ATOM 282 C2' DA B 1 -4.727 3.469 9.440 1.00 0.00 C -ATOM 283 H2' DA B 1 -4.405 4.331 8.872 1.00 0.00 H -ATOM 284 H2'' DA B 1 -4.217 3.255 10.347 1.00 0.00 H -ATOM 285 O3' DA B 1 -6.529 4.408 10.929 1.00 0.00 O -ATOM 286 P DA B 2 -7.807 5.395 11.076 1.00 0.00 P -ATOM 287 OP1 DA B 2 -7.713 5.962 12.407 1.00 0.00 O -ATOM 288 OP2 DA B 2 -9.105 4.752 10.662 1.00 0.00 O -ATOM 289 O5' DA B 2 -7.700 6.589 9.990 1.00 0.00 O -ATOM 290 C5' DA B 2 -7.631 6.391 8.538 1.00 0.00 C -ATOM 291 H5' DA B 2 -7.801 5.360 8.288 1.00 0.00 H -ATOM 292 H5'' DA B 2 -8.462 7.036 8.095 1.00 0.00 H -ATOM 293 C4' DA B 2 -6.224 6.851 8.015 1.00 0.00 C -ATOM 294 H4' DA B 2 -5.409 6.516 8.630 1.00 0.00 H -ATOM 295 O4' DA B 2 -6.042 6.155 6.846 1.00 0.00 O -ATOM 296 C1' DA B 2 -5.024 6.899 6.106 1.00 0.00 C -ATOM 297 H1' DA B 2 -4.024 6.757 6.525 1.00 0.00 H -ATOM 298 N9 DA B 2 -4.911 6.338 4.766 1.00 0.00 N -ATOM 299 C8 DA B 2 -5.635 5.339 4.121 1.00 0.00 C -ATOM 300 H8 DA B 2 -6.454 4.796 4.551 1.00 0.00 H -ATOM 301 N7 DA B 2 -5.309 5.230 2.859 1.00 0.00 N -ATOM 302 C5 DA B 2 -4.286 6.115 2.679 1.00 0.00 C -ATOM 303 C6 DA B 2 -3.489 6.451 1.568 1.00 0.00 C -ATOM 304 N6 DA B 2 -3.423 5.794 0.421 1.00 0.00 N -ATOM 305 H61 DA B 2 -2.613 6.010 -0.153 1.00 0.00 H -ATOM 306 H62 DA B 2 -3.660 4.706 0.489 1.00 0.00 H -ATOM 307 N1 DA B 2 -2.671 7.497 1.648 1.00 0.00 N -ATOM 308 C2 DA B 2 -2.516 8.064 2.789 1.00 0.00 C -ATOM 309 H2 DA B 2 -1.885 8.878 2.781 1.00 0.00 H -ATOM 310 N3 DA B 2 -3.129 7.877 3.937 1.00 0.00 N -ATOM 311 C4 DA B 2 -3.998 6.835 3.799 1.00 0.00 C -ATOM 312 C3' DA B 2 -6.047 8.329 7.686 1.00 0.00 C -ATOM 313 H3' DA B 2 -7.010 8.845 7.802 1.00 0.00 H -ATOM 314 C2' DA B 2 -5.733 8.252 6.141 1.00 0.00 C -ATOM 315 H2' DA B 2 -6.636 8.361 5.582 1.00 0.00 H -ATOM 316 H2'' DA B 2 -5.084 9.131 5.834 1.00 0.00 H -ATOM 317 O3' DA B 2 -5.161 8.951 8.542 1.00 0.00 O -ATOM 318 P DA B 3 -4.540 10.410 8.378 1.00 0.00 P -ATOM 319 OP1 DA B 3 -3.774 10.690 9.584 1.00 0.00 O -ATOM 320 OP2 DA B 3 -5.660 11.399 8.100 1.00 0.00 O -ATOM 321 O5' DA B 3 -3.482 10.411 7.165 1.00 0.00 O -ATOM 322 C5' DA B 3 -2.545 9.438 7.087 1.00 0.00 C -ATOM 323 H5' DA B 3 -2.751 8.569 7.699 1.00 0.00 H -ATOM 324 H5'' DA B 3 -2.673 9.031 6.038 1.00 0.00 H -ATOM 325 C4' DA B 3 -1.073 9.933 7.270 1.00 0.00 C -ATOM 326 H4' DA B 3 -1.087 10.678 8.051 1.00 0.00 H -ATOM 327 O4' DA B 3 -0.164 8.877 7.599 1.00 0.00 O -ATOM 328 C1' DA B 3 0.471 8.390 6.372 1.00 0.00 C -ATOM 329 H1' DA B 3 1.456 7.981 6.385 1.00 0.00 H -ATOM 330 N9 DA B 3 -0.322 7.208 5.892 1.00 0.00 N -ATOM 331 C8 DA B 3 -1.127 6.397 6.602 1.00 0.00 C -ATOM 332 H8 DA B 3 -1.479 6.586 7.650 1.00 0.00 H -ATOM 333 N7 DA B 3 -1.746 5.376 5.993 1.00 0.00 N -ATOM 334 C5 DA B 3 -1.109 5.539 4.719 1.00 0.00 C -ATOM 335 C6 DA B 3 -1.250 4.930 3.435 1.00 0.00 C -ATOM 336 N6 DA B 3 -2.143 4.009 3.075 1.00 0.00 N -ATOM 337 H61 DA B 3 -2.218 3.648 2.107 1.00 0.00 H -ATOM 338 H62 DA B 3 -2.753 3.725 3.850 1.00 0.00 H -ATOM 339 N1 DA B 3 -0.421 5.240 2.438 1.00 0.00 N -ATOM 340 C2 DA B 3 0.407 6.276 2.521 1.00 0.00 C -ATOM 341 H2 DA B 3 1.048 6.581 1.733 1.00 0.00 H -ATOM 342 N3 DA B 3 0.541 6.977 3.638 1.00 0.00 N -ATOM 343 C4 DA B 3 -0.143 6.483 4.732 1.00 0.00 C -ATOM 344 C3' DA B 3 -0.536 10.790 6.035 1.00 0.00 C -ATOM 345 H3' DA B 3 -1.244 11.143 5.348 1.00 0.00 H -ATOM 346 C2' DA B 3 0.332 9.664 5.482 1.00 0.00 C -ATOM 347 H2' DA B 3 -0.124 9.515 4.547 1.00 0.00 H -ATOM 348 H2'' DA B 3 1.305 10.088 5.433 1.00 0.00 H -ATOM 349 O3' DA B 3 0.390 11.730 6.561 1.00 0.00 O -ATOM 350 HO3' DA B 3 0.439 12.405 5.845 1.00 0.00 H +ATOM 256 HO5' DA B 1 -5.629 -11.190 5.851 1.00 0.00 H +ATOM 257 O5' DA B 1 -4.817 -10.750 5.657 1.00 0.00 O +ATOM 258 C5' DA B 1 -5.168 -9.562 4.922 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.733 -8.884 5.610 1.00 0.00 H +ATOM 260 H5'' DA B 1 -5.784 -9.894 4.170 1.00 0.00 H +ATOM 261 C4' DA B 1 -3.970 -8.729 4.332 1.00 0.00 C +ATOM 262 H4' DA B 1 -3.177 -8.511 5.081 1.00 0.00 H +ATOM 263 O4' DA B 1 -3.289 -9.439 3.268 1.00 0.00 O +ATOM 264 C1' DA B 1 -2.523 -8.525 2.558 1.00 0.00 C +ATOM 265 H1' DA B 1 -1.742 -8.047 3.198 1.00 0.00 H +ATOM 266 N9 DA B 1 -1.848 -9.195 1.408 1.00 0.00 N +ATOM 267 C8 DA B 1 -2.217 -9.225 0.071 1.00 0.00 C +ATOM 268 H8 DA B 1 -3.187 -8.906 -0.228 1.00 0.00 H +ATOM 269 N7 DA B 1 -1.323 -9.738 -0.721 1.00 0.00 N +ATOM 270 C5 DA B 1 -0.215 -10.002 0.148 1.00 0.00 C +ATOM 271 C6 DA B 1 1.150 -10.276 -0.001 1.00 0.00 C +ATOM 272 N6 DA B 1 1.800 -10.232 -1.129 1.00 0.00 N +ATOM 273 H61 DA B 1 2.743 -9.916 -0.985 1.00 0.00 H +ATOM 274 H62 DA B 1 1.364 -9.665 -1.836 1.00 0.00 H +ATOM 275 N1 DA B 1 1.998 -10.386 1.044 1.00 0.00 N +ATOM 276 C2 DA B 1 1.540 -10.124 2.246 1.00 0.00 C +ATOM 277 H2 DA B 1 2.316 -10.099 3.015 1.00 0.00 H +ATOM 278 N3 DA B 1 0.332 -9.699 2.506 1.00 0.00 N +ATOM 279 C4 DA B 1 -0.552 -9.709 1.435 1.00 0.00 C +ATOM 280 C3' DA B 1 -4.404 -7.457 3.600 1.00 0.00 C +ATOM 281 H3' DA B 1 -5.441 -7.440 3.453 1.00 0.00 H +ATOM 282 C2' DA B 1 -3.660 -7.552 2.264 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.417 -7.739 1.420 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.173 -6.598 2.086 1.00 0.00 H +ATOM 285 O3' DA B 1 -3.901 -6.371 4.324 1.00 0.00 O +ATOM 286 P DA B 2 -4.792 -5.035 4.593 1.00 0.00 P +ATOM 287 OP1 DA B 2 -3.905 -4.063 5.266 1.00 0.00 O +ATOM 288 OP2 DA B 2 -5.914 -5.531 5.356 1.00 0.00 O +ATOM 289 O5' DA B 2 -5.174 -4.426 3.161 1.00 0.00 O +ATOM 290 C5' DA B 2 -4.232 -3.735 2.280 1.00 0.00 C +ATOM 291 H5' DA B 2 -3.648 -4.453 1.750 1.00 0.00 H +ATOM 292 H5'' DA B 2 -3.567 -3.079 2.899 1.00 0.00 H +ATOM 293 C4' DA B 2 -4.862 -2.887 1.106 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.463 -3.386 0.353 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.724 -1.825 1.576 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.134 -0.603 1.223 1.00 0.00 C +ATOM 297 H1' DA B 2 -5.879 0.134 0.781 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.722 0.123 2.439 1.00 0.00 N +ATOM 299 C8 DA B 2 -4.517 -0.371 3.720 1.00 0.00 C +ATOM 300 H8 DA B 2 -4.608 -1.474 3.885 1.00 0.00 H +ATOM 301 N7 DA B 2 -4.117 0.525 4.589 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.105 1.695 3.802 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.690 3.066 3.976 1.00 0.00 C +ATOM 304 N6 DA B 2 -2.955 3.473 4.931 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.495 4.365 4.709 1.00 0.00 H +ATOM 306 H62 DA B 2 -2.483 2.876 5.592 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.761 3.931 3.019 1.00 0.00 N +ATOM 308 C2 DA B 2 -4.199 3.528 1.882 1.00 0.00 C +ATOM 309 H2 DA B 2 -4.135 4.274 1.113 1.00 0.00 H +ATOM 310 N3 DA B 2 -4.553 2.321 1.482 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.544 1.452 2.534 1.00 0.00 C +ATOM 312 C3' DA B 2 -3.673 -2.293 0.348 1.00 0.00 C +ATOM 313 H3' DA B 2 -2.805 -2.343 1.024 1.00 0.00 H +ATOM 314 C2' DA B 2 -4.005 -0.844 0.252 1.00 0.00 C +ATOM 315 H2' DA B 2 -3.114 -0.338 0.332 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.378 -0.574 -0.695 1.00 0.00 H +ATOM 317 O3' DA B 2 -3.370 -3.072 -0.862 1.00 0.00 O +ATOM 318 P DA B 3 -3.549 -2.571 -2.413 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.935 -2.117 -2.618 1.00 0.00 O +ATOM 320 OP2 DA B 3 -3.069 -3.677 -3.261 1.00 0.00 O +ATOM 321 O5' DA B 3 -2.471 -1.267 -2.445 1.00 0.00 O +ATOM 322 C5' DA B 3 -1.086 -1.374 -2.484 1.00 0.00 C +ATOM 323 H5' DA B 3 -0.741 -1.897 -1.657 1.00 0.00 H +ATOM 324 H5'' DA B 3 -0.803 -1.871 -3.407 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.539 0.067 -2.490 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.946 0.537 -3.349 1.00 0.00 H +ATOM 327 O4' DA B 3 -1.003 0.799 -1.355 1.00 0.00 O +ATOM 328 C1' DA B 3 0.069 0.959 -0.457 1.00 0.00 C +ATOM 329 H1' DA B 3 0.226 2.025 -0.411 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.261 0.445 0.925 1.00 0.00 N +ATOM 331 C8 DA B 3 -0.856 1.191 1.956 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.066 2.221 1.896 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.270 0.507 2.982 1.00 0.00 N +ATOM 334 C5 DA B 3 -0.933 -0.760 2.625 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.105 -2.038 3.251 1.00 0.00 C +ATOM 336 N6 DA B 3 -1.900 -2.036 4.335 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.298 -2.940 4.567 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.267 -1.166 4.639 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.734 -3.194 2.717 1.00 0.00 N +ATOM 340 C2 DA B 3 -0.102 -3.000 1.594 1.00 0.00 C +ATOM 341 H2 DA B 3 0.261 -3.926 1.191 1.00 0.00 H +ATOM 342 N3 DA B 3 0.150 -1.976 0.814 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.306 -0.841 1.397 1.00 0.00 C +ATOM 344 C3' DA B 3 0.974 0.198 -2.534 1.00 0.00 C +ATOM 345 H3' DA B 3 1.376 -0.721 -2.930 1.00 0.00 H +ATOM 346 C2' DA B 3 1.378 0.334 -1.093 1.00 0.00 C +ATOM 347 H2' DA B 3 1.597 -0.643 -0.773 1.00 0.00 H +ATOM 348 H2'' DA B 3 2.267 0.991 -0.967 1.00 0.00 H +ATOM 349 O3' DA B 3 1.391 1.319 -3.361 1.00 0.00 O +ATOM 350 HO3' DA B 3 1.256 1.004 -4.271 1.00 0.00 H TER 351 DA B 3 -ATOM 352 HO5' DC C 1 2.170 3.087 0.909 1.00 0.00 H -ATOM 353 O5' DC C 1 2.373 3.988 0.723 1.00 0.00 O -ATOM 354 C5' DC C 1 3.756 4.162 0.922 1.00 0.00 C -ATOM 355 H5' DC C 1 4.042 3.789 1.953 1.00 0.00 H -ATOM 356 H5'' DC C 1 3.961 5.210 0.855 1.00 0.00 H -ATOM 357 C4' DC C 1 4.646 3.506 -0.207 1.00 0.00 C -ATOM 358 H4' DC C 1 5.642 3.751 0.101 1.00 0.00 H -ATOM 359 O4' DC C 1 4.546 2.065 -0.142 1.00 0.00 O -ATOM 360 C1' DC C 1 4.056 1.648 -1.448 1.00 0.00 C -ATOM 361 H1' DC C 1 4.922 1.248 -2.011 1.00 0.00 H -ATOM 362 N1 DC C 1 3.040 0.608 -1.286 1.00 0.00 N -ATOM 363 C6 DC C 1 2.322 0.380 -0.138 1.00 0.00 C -ATOM 364 H6 DC C 1 2.329 1.131 0.616 1.00 0.00 H -ATOM 365 C5 DC C 1 1.454 -0.618 -0.067 1.00 0.00 C -ATOM 366 H5 DC C 1 0.942 -0.808 0.769 1.00 0.00 H -ATOM 367 C4 DC C 1 1.246 -1.406 -1.271 1.00 0.00 C -ATOM 368 N4 DC C 1 0.418 -2.397 -1.419 1.00 0.00 N -ATOM 369 H41 DC C 1 0.211 -2.590 -2.330 1.00 0.00 H -ATOM 370 H42 DC C 1 -0.051 -2.767 -0.706 1.00 0.00 H -ATOM 371 N3 DC C 1 1.892 -1.103 -2.400 1.00 0.00 N -ATOM 372 C2 DC C 1 2.693 -0.053 -2.405 1.00 0.00 C -ATOM 373 O2 DC C 1 3.290 0.186 -3.488 1.00 0.00 O -ATOM 374 C3' DC C 1 4.441 3.951 -1.608 1.00 0.00 C -ATOM 375 H3' DC C 1 3.943 4.896 -1.692 1.00 0.00 H -ATOM 376 C2' DC C 1 3.480 2.909 -2.136 1.00 0.00 C -ATOM 377 H2' DC C 1 2.427 3.217 -1.868 1.00 0.00 H -ATOM 378 H2'' DC C 1 3.557 3.020 -3.203 1.00 0.00 H -ATOM 379 O3' DC C 1 5.639 3.912 -2.494 1.00 0.00 O -ATOM 380 P DC C 2 6.347 5.185 -3.035 1.00 0.00 P -ATOM 381 OP1 DC C 2 7.585 4.797 -3.792 1.00 0.00 O -ATOM 382 OP2 DC C 2 6.526 6.042 -1.842 1.00 0.00 O -ATOM 383 O5' DC C 2 5.320 5.883 -4.072 1.00 0.00 O -ATOM 384 C5' DC C 2 5.399 7.284 -4.314 1.00 0.00 C -ATOM 385 H5' DC C 2 6.384 7.621 -4.380 1.00 0.00 H -ATOM 386 H5'' DC C 2 5.019 7.851 -3.420 1.00 0.00 H -ATOM 387 C4' DC C 2 4.668 7.793 -5.528 1.00 0.00 C -ATOM 388 H4' DC C 2 5.046 7.330 -6.455 1.00 0.00 H -ATOM 389 O4' DC C 2 3.315 7.527 -5.358 1.00 0.00 O -ATOM 390 C1' DC C 2 2.609 8.587 -4.860 1.00 0.00 C -ATOM 391 H1' DC C 2 1.814 8.794 -5.609 1.00 0.00 H -ATOM 392 N1 DC C 2 2.119 8.206 -3.567 1.00 0.00 N -ATOM 393 C6 DC C 2 2.355 6.961 -3.030 1.00 0.00 C -ATOM 394 H6 DC C 2 2.959 6.171 -3.529 1.00 0.00 H -ATOM 395 C5 DC C 2 1.564 6.535 -1.991 1.00 0.00 C -ATOM 396 H5 DC C 2 1.772 5.507 -1.539 1.00 0.00 H -ATOM 397 C4 DC C 2 0.552 7.428 -1.577 1.00 0.00 C -ATOM 398 N4 DC C 2 -0.397 7.079 -0.687 1.00 0.00 N -ATOM 399 H41 DC C 2 -0.303 6.341 -0.009 1.00 0.00 H -ATOM 400 H42 DC C 2 -1.097 7.797 -0.426 1.00 0.00 H -ATOM 401 N3 DC C 2 0.384 8.635 -1.924 1.00 0.00 N -ATOM 402 C2 DC C 2 1.249 9.058 -2.814 1.00 0.00 C -ATOM 403 O2 DC C 2 1.208 10.221 -3.143 1.00 0.00 O -ATOM 404 C3' DC C 2 4.876 9.338 -5.563 1.00 0.00 C -ATOM 405 H3' DC C 2 5.849 9.595 -5.024 1.00 0.00 H -ATOM 406 C2' DC C 2 3.620 9.773 -4.854 1.00 0.00 C -ATOM 407 H2' DC C 2 3.900 9.965 -3.761 1.00 0.00 H -ATOM 408 H2'' DC C 2 3.112 10.628 -5.298 1.00 0.00 H -ATOM 409 O3' DC C 2 4.829 9.909 -6.932 1.00 0.00 O -ATOM 410 P DC C 3 6.178 10.251 -7.704 1.00 0.00 P -ATOM 411 OP1 DC C 3 7.149 10.788 -6.801 1.00 0.00 O -ATOM 412 OP2 DC C 3 5.797 11.013 -8.924 1.00 0.00 O -ATOM 413 O5' DC C 3 6.645 8.718 -8.122 1.00 0.00 O -ATOM 414 C5' DC C 3 7.506 7.888 -7.314 1.00 0.00 C -ATOM 415 H5' DC C 3 8.420 8.397 -7.106 1.00 0.00 H -ATOM 416 H5'' DC C 3 6.972 7.957 -6.329 1.00 0.00 H -ATOM 417 C4' DC C 3 7.791 6.354 -7.367 1.00 0.00 C -ATOM 418 H4' DC C 3 8.471 6.265 -6.623 1.00 0.00 H -ATOM 419 O4' DC C 3 6.631 5.572 -7.180 1.00 0.00 O -ATOM 420 C1' DC C 3 7.119 4.234 -7.182 1.00 0.00 C -ATOM 421 H1' DC C 3 7.713 4.208 -6.252 1.00 0.00 H -ATOM 422 N1 DC C 3 5.970 3.253 -7.038 1.00 0.00 N -ATOM 423 C6 DC C 3 5.683 2.866 -5.794 1.00 0.00 C -ATOM 424 H6 DC C 3 6.261 3.295 -4.964 1.00 0.00 H -ATOM 425 C5 DC C 3 4.693 1.999 -5.577 1.00 0.00 C -ATOM 426 H5 DC C 3 4.414 1.913 -4.616 1.00 0.00 H -ATOM 427 C4 DC C 3 3.900 1.493 -6.631 1.00 0.00 C -ATOM 428 N4 DC C 3 3.003 0.592 -6.357 1.00 0.00 N -ATOM 429 H41 DC C 3 2.924 0.253 -5.431 1.00 0.00 H -ATOM 430 H42 DC C 3 2.326 0.235 -7.120 1.00 0.00 H -ATOM 431 N3 DC C 3 4.136 1.894 -7.831 1.00 0.00 N -ATOM 432 C2 DC C 3 5.202 2.706 -8.087 1.00 0.00 C -ATOM 433 O2 DC C 3 5.464 2.939 -9.243 1.00 0.00 O -ATOM 434 C3' DC C 3 8.469 5.779 -8.699 1.00 0.00 C -ATOM 435 H3' DC C 3 7.899 6.093 -9.571 1.00 0.00 H -ATOM 436 C2' DC C 3 7.916 4.329 -8.563 1.00 0.00 C -ATOM 437 H2' DC C 3 7.366 4.054 -9.588 1.00 0.00 H -ATOM 438 H2'' DC C 3 8.790 3.575 -8.423 1.00 0.00 H -ATOM 439 O3' DC C 3 9.937 5.904 -8.856 1.00 0.00 O -ATOM 440 HO3' DC C 3 10.138 5.420 -9.682 1.00 0.00 H +ATOM 352 HO5' DC C 1 3.088 -2.435 -2.331 1.00 0.00 H +ATOM 353 O5' DC C 1 3.622 -2.620 -3.120 1.00 0.00 O +ATOM 354 C5' DC C 1 2.797 -2.391 -4.338 1.00 0.00 C +ATOM 355 H5' DC C 1 3.410 -2.689 -5.143 1.00 0.00 H +ATOM 356 H5'' DC C 1 2.501 -1.356 -4.344 1.00 0.00 H +ATOM 357 C4' DC C 1 1.572 -3.302 -4.315 1.00 0.00 C +ATOM 358 H4' DC C 1 0.999 -2.936 -3.434 1.00 0.00 H +ATOM 359 O4' DC C 1 2.062 -4.621 -4.023 1.00 0.00 O +ATOM 360 C1' DC C 1 1.008 -5.500 -4.171 1.00 0.00 C +ATOM 361 H1' DC C 1 1.336 -6.475 -4.663 1.00 0.00 H +ATOM 362 N1 DC C 1 0.521 -5.818 -2.816 1.00 0.00 N +ATOM 363 C6 DC C 1 -0.414 -5.055 -2.169 1.00 0.00 C +ATOM 364 H6 DC C 1 -0.862 -4.256 -2.733 1.00 0.00 H +ATOM 365 C5 DC C 1 -0.747 -5.205 -0.858 1.00 0.00 C +ATOM 366 H5 DC C 1 -1.467 -4.601 -0.347 1.00 0.00 H +ATOM 367 C4 DC C 1 -0.090 -6.251 -0.218 1.00 0.00 C +ATOM 368 N4 DC C 1 -0.237 -6.430 1.001 1.00 0.00 N +ATOM 369 H41 DC C 1 0.305 -7.070 1.504 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.885 -5.852 1.525 1.00 0.00 H +ATOM 371 N3 DC C 1 0.703 -7.103 -0.771 1.00 0.00 N +ATOM 372 C2 DC C 1 0.936 -6.956 -2.122 1.00 0.00 C +ATOM 373 O2 DC C 1 1.373 -7.954 -2.721 1.00 0.00 O +ATOM 374 C3' DC C 1 0.673 -3.320 -5.550 1.00 0.00 C +ATOM 375 H3' DC C 1 -0.032 -2.482 -5.541 1.00 0.00 H +ATOM 376 C2' DC C 1 0.042 -4.706 -5.153 1.00 0.00 C +ATOM 377 H2' DC C 1 -0.987 -4.637 -4.716 1.00 0.00 H +ATOM 378 H2'' DC C 1 -0.088 -5.212 -6.084 1.00 0.00 H +ATOM 379 O3' DC C 1 1.418 -3.324 -6.712 1.00 0.00 O +ATOM 380 P DC C 2 0.920 -2.854 -8.146 1.00 0.00 P +ATOM 381 OP1 DC C 2 -0.349 -3.509 -8.468 1.00 0.00 O +ATOM 382 OP2 DC C 2 2.065 -2.929 -9.090 1.00 0.00 O +ATOM 383 O5' DC C 2 0.707 -1.244 -7.679 1.00 0.00 O +ATOM 384 C5' DC C 2 -0.401 -0.404 -8.017 1.00 0.00 C +ATOM 385 H5' DC C 2 -0.580 -0.611 -9.076 1.00 0.00 H +ATOM 386 H5'' DC C 2 -0.091 0.616 -7.889 1.00 0.00 H +ATOM 387 C4' DC C 2 -1.725 -0.397 -7.254 1.00 0.00 C +ATOM 388 H4' DC C 2 -2.127 -1.411 -7.436 1.00 0.00 H +ATOM 389 O4' DC C 2 -1.702 -0.066 -5.897 1.00 0.00 O +ATOM 390 C1' DC C 2 -3.046 0.136 -5.471 1.00 0.00 C +ATOM 391 H1' DC C 2 -3.314 -0.841 -5.165 1.00 0.00 H +ATOM 392 N1 DC C 2 -3.187 1.138 -4.398 1.00 0.00 N +ATOM 393 C6 DC C 2 -4.079 0.919 -3.341 1.00 0.00 C +ATOM 394 H6 DC C 2 -4.785 0.076 -3.367 1.00 0.00 H +ATOM 395 C5 DC C 2 -3.929 1.700 -2.219 1.00 0.00 C +ATOM 396 H5 DC C 2 -4.536 1.504 -1.320 1.00 0.00 H +ATOM 397 C4 DC C 2 -2.951 2.700 -2.211 1.00 0.00 C +ATOM 398 N4 DC C 2 -2.676 3.335 -1.066 1.00 0.00 N +ATOM 399 H41 DC C 2 -1.828 3.935 -1.050 1.00 0.00 H +ATOM 400 H42 DC C 2 -3.018 2.910 -0.213 1.00 0.00 H +ATOM 401 N3 DC C 2 -2.217 3.042 -3.278 1.00 0.00 N +ATOM 402 C2 DC C 2 -2.433 2.312 -4.381 1.00 0.00 C +ATOM 403 O2 DC C 2 -1.953 2.780 -5.417 1.00 0.00 O +ATOM 404 C3' DC C 2 -2.789 0.687 -7.771 1.00 0.00 C +ATOM 405 H3' DC C 2 -2.296 1.643 -7.755 1.00 0.00 H +ATOM 406 C2' DC C 2 -3.825 0.522 -6.695 1.00 0.00 C +ATOM 407 H2' DC C 2 -4.455 1.411 -6.672 1.00 0.00 H +ATOM 408 H2'' DC C 2 -4.351 -0.369 -6.991 1.00 0.00 H +ATOM 409 O3' DC C 2 -3.350 0.471 -9.115 1.00 0.00 O +ATOM 410 P DC C 3 -4.070 1.683 -9.945 1.00 0.00 P +ATOM 411 OP1 DC C 3 -4.660 2.684 -9.071 1.00 0.00 O +ATOM 412 OP2 DC C 3 -4.964 1.108 -10.983 1.00 0.00 O +ATOM 413 O5' DC C 3 -2.833 2.356 -10.680 1.00 0.00 O +ATOM 414 C5' DC C 3 -2.561 3.730 -10.675 1.00 0.00 C +ATOM 415 H5' DC C 3 -1.890 3.843 -11.615 1.00 0.00 H +ATOM 416 H5'' DC C 3 -3.464 4.343 -10.833 1.00 0.00 H +ATOM 417 C4' DC C 3 -1.813 4.240 -9.482 1.00 0.00 C +ATOM 418 H4' DC C 3 -2.538 4.361 -8.742 1.00 0.00 H +ATOM 419 O4' DC C 3 -0.972 3.228 -9.027 1.00 0.00 O +ATOM 420 C1' DC C 3 -0.151 3.870 -8.060 1.00 0.00 C +ATOM 421 H1' DC C 3 -0.732 3.793 -7.152 1.00 0.00 H +ATOM 422 N1 DC C 3 1.133 3.133 -7.843 1.00 0.00 N +ATOM 423 C6 DC C 3 1.372 2.423 -6.646 1.00 0.00 C +ATOM 424 H6 DC C 3 0.886 2.543 -5.690 1.00 0.00 H +ATOM 425 C5 DC C 3 2.305 1.407 -6.719 1.00 0.00 C +ATOM 426 H5 DC C 3 2.458 0.869 -5.757 1.00 0.00 H +ATOM 427 C4 DC C 3 2.938 1.100 -7.917 1.00 0.00 C +ATOM 428 N4 DC C 3 3.702 -0.001 -7.988 1.00 0.00 N +ATOM 429 H41 DC C 3 4.116 -0.291 -8.851 1.00 0.00 H +ATOM 430 H42 DC C 3 3.430 -0.663 -7.359 1.00 0.00 H +ATOM 431 N3 DC C 3 2.774 1.802 -9.039 1.00 0.00 N +ATOM 432 C2 DC C 3 1.804 2.758 -9.055 1.00 0.00 C +ATOM 433 O2 DC C 3 1.678 3.348 -10.128 1.00 0.00 O +ATOM 434 C3' DC C 3 -0.972 5.496 -9.614 1.00 0.00 C +ATOM 435 H3' DC C 3 -0.310 5.471 -10.517 1.00 0.00 H +ATOM 436 C2' DC C 3 -0.088 5.385 -8.381 1.00 0.00 C +ATOM 437 H2' DC C 3 0.939 5.656 -8.690 1.00 0.00 H +ATOM 438 H2'' DC C 3 -0.467 6.104 -7.587 1.00 0.00 H +ATOM 439 O3' DC C 3 -1.748 6.736 -9.701 1.00 0.00 O +ATOM 440 HO3' DC C 3 -2.627 6.475 -9.894 1.00 0.00 H TER 441 DC C 3 -ATOM 442 HO5' DG D 1 1.495 -6.375 8.220 1.00 0.00 H -ATOM 443 O5' DG D 1 1.046 -5.877 8.888 1.00 0.00 O -ATOM 444 C5' DG D 1 0.722 -4.634 8.232 1.00 0.00 C -ATOM 445 H5' DG D 1 0.942 -3.711 8.820 1.00 0.00 H -ATOM 446 H5'' DG D 1 -0.332 -4.635 7.943 1.00 0.00 H -ATOM 447 C4' DG D 1 1.546 -4.327 6.924 1.00 0.00 C -ATOM 448 H4' DG D 1 2.598 -3.991 7.146 1.00 0.00 H -ATOM 449 O4' DG D 1 1.409 -5.410 6.065 1.00 0.00 O -ATOM 450 C1' DG D 1 0.599 -5.082 4.932 1.00 0.00 C -ATOM 451 H1' DG D 1 1.327 -5.010 4.037 1.00 0.00 H -ATOM 452 N9 DG D 1 -0.247 -6.409 4.706 1.00 0.00 N -ATOM 453 C8 DG D 1 -0.441 -7.411 5.589 1.00 0.00 C -ATOM 454 H8 DG D 1 -0.202 -7.297 6.613 1.00 0.00 H -ATOM 455 N7 DG D 1 -0.858 -8.478 5.084 1.00 0.00 N -ATOM 456 C5 DG D 1 -0.862 -8.268 3.634 1.00 0.00 C -ATOM 457 C6 DG D 1 -1.175 -9.073 2.486 1.00 0.00 C -ATOM 458 O6 DG D 1 -1.670 -10.232 2.401 1.00 0.00 O -ATOM 459 N1 DG D 1 -0.939 -8.462 1.240 1.00 0.00 N -ATOM 460 H1 DG D 1 -1.136 -8.918 0.406 1.00 0.00 H -ATOM 461 C2 DG D 1 -0.365 -7.211 1.239 1.00 0.00 C -ATOM 462 N2 DG D 1 0.013 -6.872 0.025 1.00 0.00 N -ATOM 463 H21 DG D 1 0.412 -6.019 0.013 1.00 0.00 H -ATOM 464 H22 DG D 1 0.019 -7.626 -0.780 1.00 0.00 H -ATOM 465 N3 DG D 1 -0.159 -6.473 2.286 1.00 0.00 N -ATOM 466 C4 DG D 1 -0.437 -7.000 3.459 1.00 0.00 C -ATOM 467 C3' DG D 1 0.878 -3.148 6.203 1.00 0.00 C -ATOM 468 H3' DG D 1 0.498 -2.501 6.898 1.00 0.00 H -ATOM 469 C2' DG D 1 -0.167 -3.839 5.343 1.00 0.00 C -ATOM 470 H2' DG D 1 -0.966 -4.001 6.004 1.00 0.00 H -ATOM 471 H2'' DG D 1 -0.463 -3.216 4.469 1.00 0.00 H -ATOM 472 O3' DG D 1 1.513 -2.374 5.186 1.00 0.00 O -ATOM 473 P DG D 2 2.744 -1.346 5.420 1.00 0.00 P -ATOM 474 OP1 DG D 2 3.409 -1.307 4.108 1.00 0.00 O -ATOM 475 OP2 DG D 2 3.529 -1.801 6.550 1.00 0.00 O -ATOM 476 O5' DG D 2 1.990 0.081 5.756 1.00 0.00 O -ATOM 477 C5' DG D 2 1.544 0.922 4.768 1.00 0.00 C -ATOM 478 H5' DG D 2 0.787 0.422 4.164 1.00 0.00 H -ATOM 479 H5'' DG D 2 2.432 1.172 4.112 1.00 0.00 H -ATOM 480 C4' DG D 2 0.877 2.177 5.394 1.00 0.00 C -ATOM 481 H4' DG D 2 0.400 2.747 4.575 1.00 0.00 H -ATOM 482 O4' DG D 2 -0.228 1.791 6.211 1.00 0.00 O -ATOM 483 C1' DG D 2 -0.064 2.089 7.610 1.00 0.00 C -ATOM 484 H1' DG D 2 -1.043 2.259 8.008 1.00 0.00 H -ATOM 485 N9 DG D 2 0.324 0.893 8.399 1.00 0.00 N -ATOM 486 C8 DG D 2 -0.567 0.135 9.068 1.00 0.00 C -ATOM 487 H8 DG D 2 -1.614 0.378 9.026 1.00 0.00 H -ATOM 488 N7 DG D 2 -0.092 -0.863 9.737 1.00 0.00 N -ATOM 489 C5 DG D 2 1.284 -0.690 9.530 1.00 0.00 C -ATOM 490 C6 DG D 2 2.475 -1.409 9.958 1.00 0.00 C -ATOM 491 O6 DG D 2 2.470 -2.356 10.744 1.00 0.00 O -ATOM 492 N1 DG D 2 3.606 -0.977 9.468 1.00 0.00 N -ATOM 493 H1 DG D 2 4.464 -1.548 9.473 1.00 0.00 H -ATOM 494 C2 DG D 2 3.812 0.185 8.875 1.00 0.00 C -ATOM 495 N2 DG D 2 4.946 0.385 8.229 1.00 0.00 N -ATOM 496 H21 DG D 2 5.502 -0.396 7.959 1.00 0.00 H -ATOM 497 H22 DG D 2 4.833 1.098 7.568 1.00 0.00 H -ATOM 498 N3 DG D 2 2.820 0.996 8.677 1.00 0.00 N -ATOM 499 C4 DG D 2 1.560 0.521 8.873 1.00 0.00 C -ATOM 500 C3' DG D 2 1.713 3.144 6.264 1.00 0.00 C -ATOM 501 H3' DG D 2 2.626 2.683 6.592 1.00 0.00 H -ATOM 502 C2' DG D 2 0.794 3.320 7.522 1.00 0.00 C -ATOM 503 H2' DG D 2 1.333 3.477 8.420 1.00 0.00 H -ATOM 504 H2'' DG D 2 0.182 4.170 7.443 1.00 0.00 H -ATOM 505 O3' DG D 2 1.962 4.467 5.833 1.00 0.00 O -ATOM 506 P DG D 3 3.100 5.410 6.480 1.00 0.00 P -ATOM 507 OP1 DG D 3 4.274 4.460 6.730 1.00 0.00 O -ATOM 508 OP2 DG D 3 2.507 6.239 7.605 1.00 0.00 O -ATOM 509 O5' DG D 3 3.494 6.530 5.283 1.00 0.00 O -ATOM 510 C5' DG D 3 4.181 6.169 4.020 1.00 0.00 C -ATOM 511 H5' DG D 3 4.265 5.077 3.883 1.00 0.00 H -ATOM 512 H5'' DG D 3 3.606 6.400 3.046 1.00 0.00 H -ATOM 513 C4' DG D 3 5.634 6.772 4.041 1.00 0.00 C -ATOM 514 H4' DG D 3 5.586 7.739 4.384 1.00 0.00 H -ATOM 515 O4' DG D 3 6.465 6.024 5.037 1.00 0.00 O -ATOM 516 C1' DG D 3 7.275 5.061 4.460 1.00 0.00 C -ATOM 517 H1' DG D 3 8.286 5.459 4.560 1.00 0.00 H -ATOM 518 N9 DG D 3 7.281 3.740 5.176 1.00 0.00 N -ATOM 519 C8 DG D 3 7.939 3.505 6.270 1.00 0.00 C -ATOM 520 H8 DG D 3 8.350 4.214 6.899 1.00 0.00 H -ATOM 521 N7 DG D 3 7.993 2.278 6.604 1.00 0.00 N -ATOM 522 C5 DG D 3 7.143 1.704 5.729 1.00 0.00 C -ATOM 523 C6 DG D 3 6.592 0.364 5.646 1.00 0.00 C -ATOM 524 O6 DG D 3 6.939 -0.645 6.338 1.00 0.00 O -ATOM 525 N1 DG D 3 5.722 0.127 4.629 1.00 0.00 N -ATOM 526 H1 DG D 3 5.200 -0.709 4.468 1.00 0.00 H -ATOM 527 C2 DG D 3 5.372 1.054 3.755 1.00 0.00 C -ATOM 528 N2 DG D 3 4.416 0.793 2.882 1.00 0.00 N -ATOM 529 H21 DG D 3 3.911 -0.110 2.877 1.00 0.00 H -ATOM 530 H22 DG D 3 4.138 1.481 2.132 1.00 0.00 H -ATOM 531 N3 DG D 3 5.900 2.308 3.713 1.00 0.00 N -ATOM 532 C4 DG D 3 6.649 2.616 4.818 1.00 0.00 C -ATOM 533 C3' DG D 3 6.380 6.543 2.719 1.00 0.00 C -ATOM 534 H3' DG D 3 5.862 6.463 1.780 1.00 0.00 H -ATOM 535 C2' DG D 3 6.924 5.097 2.928 1.00 0.00 C -ATOM 536 H2' DG D 3 6.088 4.455 2.596 1.00 0.00 H -ATOM 537 H2'' DG D 3 7.785 4.923 2.292 1.00 0.00 H -ATOM 538 O3' DG D 3 7.569 7.320 2.607 1.00 0.00 O -ATOM 539 HO3' DG D 3 8.214 6.795 2.070 1.00 0.00 H +ATOM 442 HO5' DG D 1 1.927 -6.845 8.630 1.00 0.00 H +ATOM 443 O5' DG D 1 1.620 -6.879 7.739 1.00 0.00 O +ATOM 444 C5' DG D 1 1.071 -5.631 7.392 1.00 0.00 C +ATOM 445 H5' DG D 1 0.513 -5.300 8.266 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.387 -5.835 6.594 1.00 0.00 H +ATOM 447 C4' DG D 1 2.088 -4.572 7.020 1.00 0.00 C +ATOM 448 H4' DG D 1 2.710 -4.310 7.857 1.00 0.00 H +ATOM 449 O4' DG D 1 2.801 -5.086 5.931 1.00 0.00 O +ATOM 450 C1' DG D 1 2.489 -4.318 4.745 1.00 0.00 C +ATOM 451 H1' DG D 1 3.301 -3.578 4.558 1.00 0.00 H +ATOM 452 N9 DG D 1 2.528 -5.332 3.602 1.00 0.00 N +ATOM 453 C8 DG D 1 2.464 -6.668 3.787 1.00 0.00 C +ATOM 454 H8 DG D 1 2.262 -7.048 4.759 1.00 0.00 H +ATOM 455 N7 DG D 1 2.841 -7.354 2.709 1.00 0.00 N +ATOM 456 C5 DG D 1 3.050 -6.304 1.719 1.00 0.00 C +ATOM 457 C6 DG D 1 3.450 -6.333 0.327 1.00 0.00 C +ATOM 458 O6 DG D 1 3.979 -7.286 -0.318 1.00 0.00 O +ATOM 459 N1 DG D 1 3.352 -5.102 -0.307 1.00 0.00 N +ATOM 460 H1 DG D 1 3.480 -5.078 -1.272 1.00 0.00 H +ATOM 461 C2 DG D 1 3.127 -3.969 0.356 1.00 0.00 C +ATOM 462 N2 DG D 1 3.311 -2.890 -0.315 1.00 0.00 N +ATOM 463 H21 DG D 1 3.430 -2.840 -1.361 1.00 0.00 H +ATOM 464 H22 DG D 1 3.214 -2.033 0.184 1.00 0.00 H +ATOM 465 N3 DG D 1 2.914 -3.854 1.662 1.00 0.00 N +ATOM 466 C4 DG D 1 2.774 -5.080 2.274 1.00 0.00 C +ATOM 467 C3' DG D 1 1.309 -3.314 6.610 1.00 0.00 C +ATOM 468 H3' DG D 1 0.307 -3.241 6.990 1.00 0.00 H +ATOM 469 C2' DG D 1 1.189 -3.504 5.057 1.00 0.00 C +ATOM 470 H2' DG D 1 0.270 -4.050 4.813 1.00 0.00 H +ATOM 471 H2'' DG D 1 1.105 -2.513 4.519 1.00 0.00 H +ATOM 472 O3' DG D 1 2.056 -2.115 6.918 1.00 0.00 O +ATOM 473 P DG D 2 2.270 -1.677 8.525 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.721 -1.638 8.815 1.00 0.00 O +ATOM 475 OP2 DG D 2 1.475 -2.449 9.504 1.00 0.00 O +ATOM 476 O5' DG D 2 1.892 -0.170 8.645 1.00 0.00 O +ATOM 477 C5' DG D 2 0.804 0.448 7.874 1.00 0.00 C +ATOM 478 H5' DG D 2 0.111 0.927 8.568 1.00 0.00 H +ATOM 479 H5'' DG D 2 0.357 -0.192 7.166 1.00 0.00 H +ATOM 480 C4' DG D 2 1.406 1.649 7.036 1.00 0.00 C +ATOM 481 H4' DG D 2 2.435 1.388 6.839 1.00 0.00 H +ATOM 482 O4' DG D 2 0.856 1.929 5.750 1.00 0.00 O +ATOM 483 C1' DG D 2 1.367 3.185 5.306 1.00 0.00 C +ATOM 484 H1' DG D 2 2.468 3.114 5.347 1.00 0.00 H +ATOM 485 N9 DG D 2 1.010 3.610 3.964 1.00 0.00 N +ATOM 486 C8 DG D 2 1.568 3.058 2.828 1.00 0.00 C +ATOM 487 H8 DG D 2 2.183 2.235 2.785 1.00 0.00 H +ATOM 488 N7 DG D 2 0.996 3.482 1.728 1.00 0.00 N +ATOM 489 C5 DG D 2 0.098 4.435 2.141 1.00 0.00 C +ATOM 490 C6 DG D 2 -0.753 5.314 1.403 1.00 0.00 C +ATOM 491 O6 DG D 2 -0.861 5.513 0.182 1.00 0.00 O +ATOM 492 N1 DG D 2 -1.629 6.042 2.165 1.00 0.00 N +ATOM 493 H1 DG D 2 -2.193 6.666 1.659 1.00 0.00 H +ATOM 494 C2 DG D 2 -1.562 6.062 3.551 1.00 0.00 C +ATOM 495 N2 DG D 2 -2.429 6.862 4.200 1.00 0.00 N +ATOM 496 H21 DG D 2 -2.356 7.105 5.127 1.00 0.00 H +ATOM 497 H22 DG D 2 -3.058 7.409 3.548 1.00 0.00 H +ATOM 498 N3 DG D 2 -0.626 5.354 4.304 1.00 0.00 N +ATOM 499 C4 DG D 2 0.086 4.536 3.512 1.00 0.00 C +ATOM 500 C3' DG D 2 1.409 3.052 7.712 1.00 0.00 C +ATOM 501 H3' DG D 2 0.615 3.152 8.444 1.00 0.00 H +ATOM 502 C2' DG D 2 1.183 4.039 6.536 1.00 0.00 C +ATOM 503 H2' DG D 2 0.136 4.397 6.504 1.00 0.00 H +ATOM 504 H2'' DG D 2 1.928 4.850 6.506 1.00 0.00 H +ATOM 505 O3' DG D 2 2.614 3.340 8.374 1.00 0.00 O +ATOM 506 P DG D 3 3.059 4.755 9.025 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.106 4.515 10.055 1.00 0.00 O +ATOM 508 OP2 DG D 3 1.819 5.465 9.461 1.00 0.00 O +ATOM 509 O5' DG D 3 3.797 5.558 7.846 1.00 0.00 O +ATOM 510 C5' DG D 3 4.620 4.834 6.902 1.00 0.00 C +ATOM 511 H5' DG D 3 5.410 4.207 7.425 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.938 4.164 6.395 1.00 0.00 H +ATOM 513 C4' DG D 3 5.324 5.683 5.807 1.00 0.00 C +ATOM 514 H4' DG D 3 6.027 6.406 6.319 1.00 0.00 H +ATOM 515 O4' DG D 3 6.126 4.845 4.956 1.00 0.00 O +ATOM 516 C1' DG D 3 5.419 4.644 3.749 1.00 0.00 C +ATOM 517 H1' DG D 3 5.945 5.066 2.905 1.00 0.00 H +ATOM 518 N9 DG D 3 5.127 3.215 3.453 1.00 0.00 N +ATOM 519 C8 DG D 3 4.895 2.806 2.207 1.00 0.00 C +ATOM 520 H8 DG D 3 4.993 3.439 1.315 1.00 0.00 H +ATOM 521 N7 DG D 3 4.362 1.628 2.043 1.00 0.00 N +ATOM 522 C5 DG D 3 4.368 1.138 3.392 1.00 0.00 C +ATOM 523 C6 DG D 3 4.044 -0.129 3.940 1.00 0.00 C +ATOM 524 O6 DG D 3 3.706 -1.158 3.374 1.00 0.00 O +ATOM 525 N1 DG D 3 4.091 -0.143 5.276 1.00 0.00 N +ATOM 526 H1 DG D 3 3.679 -0.981 5.659 1.00 0.00 H +ATOM 527 C2 DG D 3 4.694 0.803 5.992 1.00 0.00 C +ATOM 528 N2 DG D 3 4.733 0.593 7.241 1.00 0.00 N +ATOM 529 H21 DG D 3 4.296 -0.251 7.679 1.00 0.00 H +ATOM 530 H22 DG D 3 4.836 1.447 7.754 1.00 0.00 H +ATOM 531 N3 DG D 3 5.034 1.981 5.565 1.00 0.00 N +ATOM 532 C4 DG D 3 4.912 2.124 4.216 1.00 0.00 C +ATOM 533 C3' DG D 3 4.495 6.485 4.863 1.00 0.00 C +ATOM 534 H3' DG D 3 3.658 6.918 5.368 1.00 0.00 H +ATOM 535 C2' DG D 3 4.141 5.455 3.805 1.00 0.00 C +ATOM 536 H2' DG D 3 3.347 4.855 4.200 1.00 0.00 H +ATOM 537 H2'' DG D 3 3.932 5.973 2.878 1.00 0.00 H +ATOM 538 O3' DG D 3 5.271 7.536 4.280 1.00 0.00 O +ATOM 539 HO3' DG D 3 5.844 7.920 5.020 1.00 0.00 H TER 540 DG D 3 -ATOM 541 HO5' DT E 1 0.306 -8.719 -0.952 1.00 0.00 H -ATOM 542 O5' DT E 1 0.124 -9.144 -1.757 1.00 0.00 O -ATOM 543 C5' DT E 1 -0.271 -8.359 -2.818 1.00 0.00 C -ATOM 544 H5' DT E 1 0.401 -7.529 -3.149 1.00 0.00 H -ATOM 545 H5'' DT E 1 -1.127 -7.783 -2.575 1.00 0.00 H -ATOM 546 C4' DT E 1 -0.663 -9.166 -4.062 1.00 0.00 C -ATOM 547 H4' DT E 1 -1.192 -10.128 -3.865 1.00 0.00 H -ATOM 548 O4' DT E 1 -1.570 -8.403 -4.866 1.00 0.00 O -ATOM 549 C1' DT E 1 -1.246 -8.704 -6.223 1.00 0.00 C -ATOM 550 H1' DT E 1 -1.368 -9.723 -6.422 1.00 0.00 H -ATOM 551 N1 DT E 1 -2.139 -7.882 -7.091 1.00 0.00 N -ATOM 552 C6 DT E 1 -1.699 -6.629 -7.432 1.00 0.00 C -ATOM 553 H6 DT E 1 -0.929 -6.180 -6.838 1.00 0.00 H -ATOM 554 C5 DT E 1 -2.231 -5.939 -8.448 1.00 0.00 C -ATOM 555 C7 DT E 1 -1.594 -4.643 -8.941 1.00 0.00 C -ATOM 556 H71 DT E 1 -1.347 -4.643 -9.948 1.00 0.00 H -ATOM 557 H72 DT E 1 -2.293 -3.892 -8.770 1.00 0.00 H -ATOM 558 H73 DT E 1 -0.783 -4.270 -8.266 1.00 0.00 H -ATOM 559 C4 DT E 1 -3.374 -6.476 -9.209 1.00 0.00 C -ATOM 560 O4 DT E 1 -3.848 -6.122 -10.314 1.00 0.00 O -ATOM 561 N3 DT E 1 -3.909 -7.637 -8.608 1.00 0.00 N -ATOM 562 H3 DT E 1 -4.812 -7.885 -8.860 1.00 0.00 H -ATOM 563 C2 DT E 1 -3.282 -8.454 -7.650 1.00 0.00 C -ATOM 564 O2 DT E 1 -3.665 -9.595 -7.250 1.00 0.00 O -ATOM 565 C3' DT E 1 0.525 -9.441 -4.982 1.00 0.00 C -ATOM 566 H3' DT E 1 1.500 -9.281 -4.542 1.00 0.00 H -ATOM 567 C2' DT E 1 0.283 -8.511 -6.239 1.00 0.00 C -ATOM 568 H2' DT E 1 0.600 -7.476 -6.102 1.00 0.00 H -ATOM 569 H2'' DT E 1 0.559 -8.983 -7.143 1.00 0.00 H -ATOM 570 O3' DT E 1 0.436 -10.796 -5.581 1.00 0.00 O -ATOM 571 P DT E 2 1.737 -11.623 -6.097 1.00 0.00 P -ATOM 572 OP1 DT E 2 1.220 -12.830 -6.745 1.00 0.00 O -ATOM 573 OP2 DT E 2 2.613 -11.876 -4.954 1.00 0.00 O -ATOM 574 O5' DT E 2 2.501 -10.618 -7.217 1.00 0.00 O -ATOM 575 C5' DT E 2 3.432 -9.596 -6.880 1.00 0.00 C -ATOM 576 H5' DT E 2 3.053 -9.039 -6.030 1.00 0.00 H -ATOM 577 H5'' DT E 2 4.459 -9.966 -6.589 1.00 0.00 H -ATOM 578 C4' DT E 2 3.685 -8.619 -8.032 1.00 0.00 C -ATOM 579 H4' DT E 2 3.598 -9.163 -8.922 1.00 0.00 H -ATOM 580 O4' DT E 2 2.655 -7.585 -8.144 1.00 0.00 O -ATOM 581 C1' DT E 2 3.221 -6.333 -8.512 1.00 0.00 C -ATOM 582 H1' DT E 2 3.661 -6.364 -9.510 1.00 0.00 H -ATOM 583 N1 DT E 2 2.495 -5.047 -8.260 1.00 0.00 N -ATOM 584 C6 DT E 2 2.380 -4.509 -6.991 1.00 0.00 C -ATOM 585 H6 DT E 2 2.686 -4.975 -6.110 1.00 0.00 H -ATOM 586 C5 DT E 2 2.060 -3.217 -6.852 1.00 0.00 C -ATOM 587 C7 DT E 2 2.164 -2.542 -5.453 1.00 0.00 C -ATOM 588 H71 DT E 2 3.169 -2.109 -5.395 1.00 0.00 H -ATOM 589 H72 DT E 2 1.285 -1.964 -5.267 1.00 0.00 H -ATOM 590 H73 DT E 2 2.048 -3.266 -4.656 1.00 0.00 H -ATOM 591 C4 DT E 2 1.860 -2.339 -7.997 1.00 0.00 C -ATOM 592 O4 DT E 2 1.328 -1.257 -8.001 1.00 0.00 O -ATOM 593 N3 DT E 2 2.045 -2.878 -9.241 1.00 0.00 N -ATOM 594 H3 DT E 2 1.543 -2.369 -9.937 1.00 0.00 H -ATOM 595 C2 DT E 2 2.245 -4.232 -9.419 1.00 0.00 C -ATOM 596 O2 DT E 2 2.230 -4.708 -10.544 1.00 0.00 O -ATOM 597 C3' DT E 2 5.012 -7.785 -7.854 1.00 0.00 C -ATOM 598 H3' DT E 2 5.659 -8.179 -7.027 1.00 0.00 H -ATOM 599 C2' DT E 2 4.419 -6.430 -7.548 1.00 0.00 C -ATOM 600 H2' DT E 2 4.030 -6.397 -6.512 1.00 0.00 H -ATOM 601 H2'' DT E 2 5.004 -5.567 -7.717 1.00 0.00 H -ATOM 602 O3' DT E 2 5.762 -7.745 -9.120 1.00 0.00 O -ATOM 603 P DT E 3 7.321 -7.908 -9.078 1.00 0.00 P -ATOM 604 OP1 DT E 3 7.734 -8.458 -10.401 1.00 0.00 O -ATOM 605 OP2 DT E 3 7.815 -8.571 -7.824 1.00 0.00 O -ATOM 606 O5' DT E 3 8.018 -6.425 -9.111 1.00 0.00 O -ATOM 607 C5' DT E 3 7.913 -5.499 -8.070 1.00 0.00 C -ATOM 608 H5' DT E 3 7.250 -5.984 -7.332 1.00 0.00 H -ATOM 609 H5'' DT E 3 8.967 -5.266 -7.700 1.00 0.00 H -ATOM 610 C4' DT E 3 7.300 -4.103 -8.336 1.00 0.00 C -ATOM 611 H4' DT E 3 6.322 -4.236 -8.740 1.00 0.00 H -ATOM 612 O4' DT E 3 7.106 -3.453 -7.091 1.00 0.00 O -ATOM 613 C1' DT E 3 7.014 -2.057 -7.219 1.00 0.00 C -ATOM 614 H1' DT E 3 5.959 -1.734 -7.098 1.00 0.00 H -ATOM 615 N1 DT E 3 7.868 -1.447 -6.249 1.00 0.00 N -ATOM 616 C6 DT E 3 7.131 -0.890 -5.219 1.00 0.00 C -ATOM 617 H6 DT E 3 6.017 -0.976 -5.306 1.00 0.00 H -ATOM 618 C5 DT E 3 7.690 -0.395 -4.145 1.00 0.00 C -ATOM 619 C7 DT E 3 6.865 0.025 -2.948 1.00 0.00 C -ATOM 620 H71 DT E 3 5.832 -0.218 -3.206 1.00 0.00 H -ATOM 621 H72 DT E 3 6.879 1.073 -2.875 1.00 0.00 H -ATOM 622 H73 DT E 3 7.216 -0.614 -2.126 1.00 0.00 H -ATOM 623 C4 DT E 3 9.139 -0.324 -4.007 1.00 0.00 C -ATOM 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DT E 2 2.688 4.989 -2.420 1.00 0.00 C +ATOM 587 C7 DT E 2 1.689 4.279 -1.618 1.00 0.00 C +ATOM 588 H71 DT E 2 2.199 3.744 -0.804 1.00 0.00 H +ATOM 589 H72 DT E 2 1.143 5.032 -1.082 1.00 0.00 H +ATOM 590 H73 DT E 2 1.084 3.612 -2.202 1.00 0.00 H +ATOM 591 C4 DT E 2 3.711 5.778 -1.701 1.00 0.00 C +ATOM 592 O4 DT E 2 3.819 6.091 -0.530 1.00 0.00 O +ATOM 593 N3 DT E 2 4.610 6.337 -2.577 1.00 0.00 N +ATOM 594 H3 DT E 2 5.389 6.797 -2.134 1.00 0.00 H +ATOM 595 C2 DT E 2 4.771 6.168 -3.918 1.00 0.00 C +ATOM 596 O2 DT E 2 5.764 6.764 -4.430 1.00 0.00 O +ATOM 597 C3' DT E 2 5.666 5.708 -7.500 1.00 0.00 C +ATOM 598 H3' DT E 2 6.329 5.606 -6.656 1.00 0.00 H +ATOM 599 C2' DT E 2 4.337 6.248 -7.037 1.00 0.00 C +ATOM 600 H2' DT E 2 4.433 7.240 -6.505 1.00 0.00 H +ATOM 601 H2'' DT E 2 3.726 6.339 -7.924 1.00 0.00 H +ATOM 602 O3' DT E 2 6.175 6.264 -8.743 1.00 0.00 O +ATOM 603 P DT E 3 7.103 7.569 -8.659 1.00 0.00 P +ATOM 604 OP1 DT E 3 6.418 8.637 -7.894 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.536 7.874 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O +ATOM 625 N3 DT E 3 7.552 5.076 -0.949 1.00 0.00 N +ATOM 626 H3 DT E 3 7.566 5.187 0.069 1.00 0.00 H +ATOM 627 C2 DT E 3 8.617 5.484 -1.640 1.00 0.00 C +ATOM 628 O2 DT E 3 9.527 6.109 -1.056 1.00 0.00 O +ATOM 629 C3' DT E 3 10.809 6.204 -5.936 1.00 0.00 C +ATOM 630 H3' DT E 3 10.838 5.776 -6.943 1.00 0.00 H +ATOM 631 C2' DT E 3 10.504 5.134 -4.902 1.00 0.00 C +ATOM 632 H2' DT E 3 9.752 4.523 -5.392 1.00 0.00 H +ATOM 633 H2'' DT E 3 11.376 4.541 -4.588 1.00 0.00 H +ATOM 634 O3' DT E 3 12.111 6.770 -5.715 1.00 0.00 O +ATOM 635 HO3' DT E 3 12.300 7.567 -6.207 1.00 0.00 H TER 636 DT E 3 -HETATM 637 HO5' DAN F 1 9.327 -4.827 3.264 1.00 0.00 H -HETATM 638 O5' DAN F 1 8.774 -4.954 4.033 1.00 0.00 O -HETATM 639 C5' DAN F 1 8.094 -3.839 4.405 1.00 0.00 C -HETATM 640 H5' DAN F 1 8.142 -3.069 3.681 1.00 0.00 H -HETATM 641 H5'' DAN F 1 8.498 -3.443 5.382 1.00 0.00 H -HETATM 642 C4' DAN F 1 6.585 -4.216 4.601 1.00 0.00 C -HETATM 643 H4' DAN F 1 6.327 -3.509 5.447 1.00 0.00 H -HETATM 644 O4' DAN F 1 5.839 -3.922 3.413 1.00 0.00 O -HETATM 645 C1' DAN F 1 4.493 -4.341 3.610 1.00 0.00 C -HETATM 646 H1' DAN F 1 4.004 -3.546 4.249 1.00 0.00 H -HETATM 647 N9 DAN F 1 3.668 -4.424 2.308 1.00 0.00 N -HETATM 648 C8 DAN F 1 2.537 -3.688 2.139 1.00 0.00 C -HETATM 649 H8 DAN F 1 2.166 -2.921 2.863 1.00 0.00 H -HETATM 650 N7 DAN F 1 2.004 -3.802 0.977 1.00 0.00 N -HETATM 651 C5 DAN F 1 2.729 -4.764 0.351 1.00 0.00 C -HETATM 652 C6 DAN F 1 2.719 -5.398 -0.938 1.00 0.00 C -HETATM 653 N6 DAN F 1 1.851 -5.329 -1.842 1.00 0.00 N -HETATM 654 H61 DAN F 1 2.120 -5.906 -2.608 1.00 0.00 H -HETATM 655 H62 DAN F 1 1.247 -4.547 -1.818 1.00 0.00 H -HETATM 656 N1 DAN F 1 3.723 -6.282 -1.300 1.00 0.00 N -HETATM 657 C2 DAN F 1 4.543 -6.597 -0.364 1.00 0.00 C -HETATM 658 H2 DAN F 1 5.239 -7.360 -0.624 1.00 0.00 H -HETATM 659 N3 DAN F 1 4.752 -6.060 0.836 1.00 0.00 N -HETATM 660 C4 DAN F 1 3.851 -5.112 1.159 1.00 0.00 C -HETATM 661 C3' DAN F 1 6.144 -5.602 4.884 1.00 0.00 C -HETATM 662 H3' DAN F 1 6.669 -6.275 4.214 1.00 0.00 H -HETATM 663 C2' DAN F 1 4.711 -5.617 4.353 1.00 0.00 C -HETATM 664 H2' DAN F 1 4.633 -6.512 3.738 1.00 0.00 H -HETATM 665 H2'' DAN F 1 4.015 -5.673 5.241 1.00 0.00 H -HETATM 666 O3' DAN F 1 6.217 -5.841 6.272 1.00 0.00 O -HETATM 667 HO3' DAN F 1 5.764 -6.627 6.502 1.00 0.00 H +HETATM 637 HO5' DAN F 1 7.806 -7.418 11.808 1.00 0.00 H +HETATM 638 O5' DAN F 1 7.312 -6.705 12.275 1.00 0.00 O +HETATM 639 C5' DAN F 1 6.665 -5.962 11.212 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.435 -5.333 10.742 1.00 0.00 H +HETATM 641 H5'' DAN F 1 5.948 -5.346 11.726 1.00 0.00 H +HETATM 642 C4' DAN F 1 5.880 -6.743 10.105 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.003 -7.154 10.630 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.456 -5.729 9.211 1.00 0.00 O +HETATM 645 C1' DAN F 1 5.193 -6.187 7.917 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.150 -6.460 7.816 1.00 0.00 H +HETATM 647 N9 DAN F 1 5.610 -5.148 6.937 1.00 0.00 N +HETATM 648 C8 DAN F 1 5.451 -3.808 7.025 1.00 0.00 C +HETATM 649 H8 DAN F 1 5.237 -3.329 8.053 1.00 0.00 H +HETATM 650 N7 DAN F 1 5.583 -3.093 5.939 1.00 0.00 N +HETATM 651 C5 DAN F 1 5.866 -4.084 4.973 1.00 0.00 C +HETATM 652 C6 DAN F 1 5.927 -4.172 3.562 1.00 0.00 C +HETATM 653 N6 DAN F 1 5.718 -3.151 2.737 1.00 0.00 N +HETATM 654 H61 DAN F 1 5.588 -3.366 1.756 1.00 0.00 H +HETATM 655 H62 DAN F 1 5.126 -2.451 3.144 1.00 0.00 H +HETATM 656 N1 DAN F 1 5.925 -5.379 2.883 1.00 0.00 N +HETATM 657 C2 DAN F 1 5.930 -6.451 3.686 1.00 0.00 C +HETATM 658 H2 DAN F 1 6.085 -7.327 3.101 1.00 0.00 H +HETATM 659 N3 DAN F 1 5.883 -6.557 4.966 1.00 0.00 N +HETATM 660 C4 DAN F 1 5.797 -5.350 5.547 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.524 -7.822 9.243 1.00 0.00 C +HETATM 662 H3' DAN F 1 7.602 -7.633 9.291 1.00 0.00 H +HETATM 663 C2' DAN F 1 6.020 -7.532 7.859 1.00 0.00 C +HETATM 664 H2' DAN F 1 6.780 -7.384 7.108 1.00 0.00 H +HETATM 665 H2'' DAN F 1 5.398 -8.418 7.476 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.225 -9.181 9.664 1.00 0.00 O +HETATM 667 HO3' DAN F 1 6.727 -9.876 9.186 1.00 0.00 H TER 668 DAN F 1 -HETATM 669 HO5' DCN G 1 15.736 8.443 0.328 1.00 0.00 H -HETATM 670 O5' DCN G 1 15.148 9.193 0.110 1.00 0.00 O -HETATM 671 C5' DCN G 1 13.946 8.682 -0.331 1.00 0.00 C -HETATM 672 H5' DCN G 1 13.923 7.616 -0.199 1.00 0.00 H -HETATM 673 H5'' DCN G 1 13.781 8.904 -1.410 1.00 0.00 H -HETATM 674 C4' DCN G 1 12.727 8.985 0.611 1.00 0.00 C -HETATM 675 H4' DCN G 1 12.725 10.065 0.703 1.00 0.00 H -HETATM 676 O4' DCN G 1 11.586 8.496 0.084 1.00 0.00 O -HETATM 677 C1' DCN G 1 10.874 7.667 0.892 1.00 0.00 C -HETATM 678 H1' DCN G 1 9.823 7.960 0.979 1.00 0.00 H -HETATM 679 N1 DCN G 1 10.692 6.305 0.315 1.00 0.00 N -HETATM 680 C6 DCN G 1 9.423 5.964 -0.017 1.00 0.00 C -HETATM 681 H6 DCN G 1 8.534 6.610 -0.101 1.00 0.00 H -HETATM 682 C5 DCN G 1 9.210 4.691 -0.435 1.00 0.00 C -HETATM 683 H5 DCN G 1 8.135 4.435 -0.619 1.00 0.00 H -HETATM 684 C4 DCN G 1 10.264 3.758 -0.445 1.00 0.00 C -HETATM 685 N4 DCN G 1 10.001 2.525 -0.644 1.00 0.00 N -HETATM 686 H41 DCN G 1 10.729 1.832 -0.627 1.00 0.00 H -HETATM 687 H42 DCN G 1 9.014 2.272 -1.024 1.00 0.00 H -HETATM 688 N3 DCN G 1 11.485 4.111 -0.102 1.00 0.00 N -HETATM 689 C2 DCN G 1 11.663 5.376 0.315 1.00 0.00 C -HETATM 690 O2 DCN G 1 12.835 5.620 0.603 1.00 0.00 O -HETATM 691 C3' DCN G 1 12.771 8.350 2.061 1.00 0.00 C -HETATM 692 H3' DCN G 1 13.461 7.603 1.968 1.00 0.00 H -HETATM 693 C2' DCN G 1 11.485 7.691 2.311 1.00 0.00 C -HETATM 694 H2' DCN G 1 11.490 6.587 2.698 1.00 0.00 H -HETATM 695 H2'' DCN G 1 10.896 8.389 2.952 1.00 0.00 H -HETATM 696 O3' DCN G 1 13.157 9.344 3.100 1.00 0.00 O -HETATM 697 HO3' DCN G 1 12.730 9.202 3.989 1.00 0.00 H +HETATM 669 HO5' DCN G 1 8.161 -13.233 -7.676 1.00 0.00 H +HETATM 670 O5' DCN G 1 7.494 -13.059 -8.316 1.00 0.00 O +HETATM 671 C5' DCN G 1 6.300 -12.526 -7.656 1.00 0.00 C +HETATM 672 H5' DCN G 1 6.469 -12.645 -6.579 1.00 0.00 H +HETATM 673 H5'' DCN G 1 5.454 -13.145 -7.953 1.00 0.00 H +HETATM 674 C4' DCN G 1 5.879 -11.092 -7.862 1.00 0.00 C +HETATM 675 H4' DCN G 1 4.893 -10.936 -7.486 1.00 0.00 H +HETATM 676 O4' DCN G 1 6.802 -10.223 -7.248 1.00 0.00 O +HETATM 677 C1' DCN G 1 6.355 -8.936 -7.694 1.00 0.00 C +HETATM 678 H1' DCN G 1 5.538 -8.722 -6.941 1.00 0.00 H +HETATM 679 N1 DCN G 1 7.401 -7.795 -7.669 1.00 0.00 N +HETATM 680 C6 DCN G 1 7.190 -6.851 -6.626 1.00 0.00 C +HETATM 681 H6 DCN G 1 6.338 -6.942 -5.908 1.00 0.00 H +HETATM 682 C5 DCN G 1 7.988 -5.757 -6.512 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.895 -5.097 -5.627 1.00 0.00 H +HETATM 684 C4 DCN G 1 8.851 -5.463 -7.566 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.620 -4.445 -7.454 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.332 -4.220 -8.126 1.00 0.00 H +HETATM 687 H42 DCN G 1 9.501 -3.872 -6.580 1.00 0.00 H +HETATM 688 N3 DCN G 1 9.135 -6.311 -8.453 1.00 0.00 N +HETATM 689 C2 DCN G 1 8.405 -7.502 -8.619 1.00 0.00 C +HETATM 690 O2 DCN G 1 8.671 -8.270 -9.552 1.00 0.00 O +HETATM 691 C3' DCN G 1 5.821 -10.629 -9.315 1.00 0.00 C +HETATM 692 H3' DCN G 1 6.784 -10.900 -9.798 1.00 0.00 H +HETATM 693 C2' DCN G 1 5.650 -9.081 -9.095 1.00 0.00 C +HETATM 694 H2' DCN G 1 6.175 -8.602 -9.906 1.00 0.00 H +HETATM 695 H2'' DCN G 1 4.639 -8.770 -8.870 1.00 0.00 H +HETATM 696 O3' DCN G 1 4.808 -11.172 -10.143 1.00 0.00 O +HETATM 697 HO3' DCN G 1 4.765 -10.578 -10.885 1.00 0.00 H TER 698 DCN G 1 -HETATM 699 HO5' DGN H 1 9.415 1.443 14.305 1.00 0.00 H -HETATM 700 O5' DGN H 1 10.128 2.080 13.894 1.00 0.00 O -HETATM 701 C5' DGN H 1 10.147 1.792 12.480 1.00 0.00 C -HETATM 702 H5' DGN H 1 10.779 0.960 12.228 1.00 0.00 H -HETATM 703 H5'' DGN H 1 10.381 2.618 11.823 1.00 0.00 H -HETATM 704 C4' DGN H 1 8.617 1.565 12.170 1.00 0.00 C -HETATM 705 H4' DGN H 1 8.038 2.438 12.407 1.00 0.00 H -HETATM 706 O4' DGN H 1 8.375 1.472 10.749 1.00 0.00 O -HETATM 707 C1' DGN H 1 7.479 0.379 10.454 1.00 0.00 C -HETATM 708 H1' DGN H 1 6.758 0.625 9.682 1.00 0.00 H -HETATM 709 N9 DGN H 1 8.306 -0.731 9.919 1.00 0.00 N -HETATM 710 C8 DGN H 1 9.650 -0.955 10.170 1.00 0.00 C -HETATM 711 H8 DGN H 1 10.297 -0.360 10.666 1.00 0.00 H -HETATM 712 N7 DGN H 1 9.977 -2.140 9.934 1.00 0.00 N -HETATM 713 C5 DGN H 1 8.855 -2.774 9.312 1.00 0.00 C -HETATM 714 C6 DGN H 1 8.635 -4.103 8.805 1.00 0.00 C -HETATM 715 O6 DGN H 1 9.339 -5.085 8.833 1.00 0.00 O -HETATM 716 N1 DGN H 1 7.394 -4.215 8.218 1.00 0.00 N -HETATM 717 H1 DGN H 1 7.193 -5.028 7.636 1.00 0.00 H -HETATM 718 C2 DGN H 1 6.411 -3.263 8.179 1.00 0.00 C -HETATM 719 N2 DGN H 1 5.293 -3.694 7.659 1.00 0.00 N -HETATM 720 H21 DGN H 1 5.329 -4.500 7.080 1.00 0.00 H -HETATM 721 H22 DGN H 1 4.633 -2.871 7.496 1.00 0.00 H -HETATM 722 N3 DGN H 1 6.478 -2.128 8.827 1.00 0.00 N -HETATM 723 C4 DGN H 1 7.786 -1.857 9.247 1.00 0.00 C -HETATM 724 C3' DGN H 1 7.988 0.307 12.861 1.00 0.00 C -HETATM 725 H3' DGN H 1 8.781 -0.485 12.931 1.00 0.00 H -HETATM 726 C2' DGN H 1 6.897 -0.006 11.786 1.00 0.00 C -HETATM 727 H2' DGN H 1 6.506 -1.016 11.698 1.00 0.00 H -HETATM 728 H2'' DGN H 1 6.028 0.572 11.925 1.00 0.00 H -HETATM 729 O3' DGN H 1 7.318 0.628 14.171 1.00 0.00 O -HETATM 730 HO3' DGN H 1 6.376 0.523 13.987 1.00 0.00 H +HETATM 699 HO5' DGN H 1 11.352 2.017 2.014 1.00 0.00 H +HETATM 700 O5' DGN H 1 11.696 1.790 1.144 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.894 2.594 0.262 1.00 0.00 C +HETATM 702 H5' DGN H 1 11.430 2.759 -0.658 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.821 3.556 0.791 1.00 0.00 H +HETATM 704 C4' DGN H 1 9.428 2.155 0.059 1.00 0.00 C +HETATM 705 H4' DGN H 1 9.060 2.844 -0.721 1.00 0.00 H +HETATM 706 O4' DGN H 1 9.337 0.773 -0.438 1.00 0.00 O +HETATM 707 C1' DGN H 1 8.127 0.175 0.112 1.00 0.00 C +HETATM 708 H1' DGN H 1 7.549 -0.186 -0.674 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.405 -1.013 0.976 1.00 0.00 N +HETATM 710 C8 DGN H 1 8.569 -2.242 0.403 1.00 0.00 C +HETATM 711 H8 DGN H 1 8.535 -2.431 -0.635 1.00 0.00 H +HETATM 712 N7 DGN H 1 8.943 -3.178 1.277 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.822 -2.525 2.540 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.855 -3.034 3.882 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.122 -4.196 4.332 1.00 0.00 O +HETATM 716 N1 DGN H 1 8.575 -2.105 4.887 1.00 0.00 N +HETATM 717 H1 DGN H 1 8.405 -2.493 5.784 1.00 0.00 H +HETATM 718 C2 DGN H 1 8.154 -0.802 4.554 1.00 0.00 C +HETATM 719 N2 DGN H 1 7.717 0.008 5.525 1.00 0.00 N +HETATM 720 H21 DGN H 1 7.562 -0.254 6.471 1.00 0.00 H +HETATM 721 H22 DGN H 1 7.404 0.951 5.221 1.00 0.00 H +HETATM 722 N3 DGN H 1 8.220 -0.297 3.386 1.00 0.00 N +HETATM 723 C4 DGN H 1 8.521 -1.167 2.372 1.00 0.00 C +HETATM 724 C3' DGN H 1 8.566 2.259 1.272 1.00 0.00 C +HETATM 725 H3' DGN H 1 8.948 1.827 2.171 1.00 0.00 H +HETATM 726 C2' DGN H 1 7.445 1.332 0.794 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.819 1.011 1.588 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.854 1.792 0.049 1.00 0.00 H +HETATM 729 O3' DGN H 1 8.114 3.618 1.493 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.297 3.794 1.049 1.00 0.00 H TER 731 DGN H 1 -HETATM 732 HO5' DTN I 1 14.082 -5.849 -1.002 1.00 0.00 H -HETATM 733 O5' DTN I 1 13.674 -5.806 -0.138 1.00 0.00 O -HETATM 734 C5' DTN I 1 12.363 -5.428 -0.379 1.00 0.00 C -HETATM 735 H5' DTN I 1 12.045 -5.858 -1.354 1.00 0.00 H -HETATM 736 H5'' DTN I 1 12.347 -4.318 -0.451 1.00 0.00 H -HETATM 737 C4' DTN I 1 11.188 -5.811 0.586 1.00 0.00 C -HETATM 738 H4' DTN I 1 11.496 -5.667 1.627 1.00 0.00 H -HETATM 739 O4' DTN I 1 10.170 -4.864 0.393 1.00 0.00 O -HETATM 740 C1' DTN I 1 8.900 -5.382 0.708 1.00 0.00 C -HETATM 741 H1' DTN I 1 8.516 -5.076 1.658 1.00 0.00 H -HETATM 742 N1 DTN I 1 7.974 -4.829 -0.390 1.00 0.00 N -HETATM 743 C6 DTN I 1 6.873 -3.914 -0.045 1.00 0.00 C -HETATM 744 H6 DTN I 1 6.698 -3.767 1.049 1.00 0.00 H -HETATM 745 C5 DTN I 1 6.079 -3.231 -0.969 1.00 0.00 C -HETATM 746 C7 DTN I 1 4.992 -2.403 -0.563 1.00 0.00 C -HETATM 747 H71 DTN I 1 4.844 -2.412 0.441 1.00 0.00 H -HETATM 748 H72 DTN I 1 5.062 -1.331 -1.014 1.00 0.00 H -HETATM 749 H73 DTN I 1 4.047 -2.824 -0.968 1.00 0.00 H -HETATM 750 C4 DTN I 1 6.376 -3.443 -2.336 1.00 0.00 C -HETATM 751 O4 DTN I 1 5.782 -2.923 -3.283 1.00 0.00 O -HETATM 752 N3 DTN I 1 7.427 -4.347 -2.648 1.00 0.00 N -HETATM 753 H3 DTN I 1 7.565 -4.487 -3.671 1.00 0.00 H -HETATM 754 C2 DTN I 1 8.316 -4.867 -1.751 1.00 0.00 C -HETATM 755 O2 DTN I 1 9.246 -5.431 -2.222 1.00 0.00 O -HETATM 756 C3' DTN I 1 10.485 -7.157 0.302 1.00 0.00 C -HETATM 757 H3' DTN I 1 10.437 -7.204 -0.836 1.00 0.00 H -HETATM 758 C2' DTN I 1 9.061 -6.902 0.749 1.00 0.00 C -HETATM 759 H2' DTN I 1 8.344 -7.419 0.085 1.00 0.00 H -HETATM 760 H2'' DTN I 1 8.980 -7.292 1.712 1.00 0.00 H -HETATM 761 O3' DTN I 1 11.034 -8.404 0.745 1.00 0.00 O -HETATM 762 HO3' DTN I 1 11.490 -8.732 -0.046 1.00 0.00 H +HETATM 732 HO5' DTN I 1 16.129 -0.163 4.145 1.00 0.00 H +HETATM 733 O5' DTN I 1 16.057 0.193 5.015 1.00 0.00 O +HETATM 734 C5' DTN I 1 15.059 1.185 4.952 1.00 0.00 C +HETATM 735 H5' DTN I 1 15.195 1.868 4.094 1.00 0.00 H +HETATM 736 H5'' DTN I 1 15.153 1.758 5.867 1.00 0.00 H +HETATM 737 C4' DTN I 1 13.639 0.642 4.700 1.00 0.00 C +HETATM 738 H4' DTN I 1 13.105 1.595 4.615 1.00 0.00 H +HETATM 739 O4' DTN I 1 13.508 -0.232 3.518 1.00 0.00 O +HETATM 740 C1' DTN I 1 12.201 -0.576 3.459 1.00 0.00 C +HETATM 741 H1' DTN I 1 11.806 0.352 3.053 1.00 0.00 H +HETATM 742 N1 DTN I 1 12.051 -1.710 2.495 1.00 0.00 N +HETATM 743 C6 DTN I 1 11.659 -1.528 1.179 1.00 0.00 C +HETATM 744 H6 DTN I 1 11.345 -0.529 0.875 1.00 0.00 H +HETATM 745 C5 DTN I 1 11.808 -2.458 0.185 1.00 0.00 C +HETATM 746 C7 DTN I 1 11.365 -2.141 -1.213 1.00 0.00 C +HETATM 747 H71 DTN I 1 12.212 -2.088 -1.910 1.00 0.00 H +HETATM 748 H72 DTN I 1 10.618 -2.856 -1.582 1.00 0.00 H +HETATM 749 H73 DTN I 1 10.965 -1.130 -1.211 1.00 0.00 H +HETATM 750 C4 DTN I 1 12.321 -3.803 0.520 1.00 0.00 C +HETATM 751 O4 DTN I 1 12.805 -4.681 -0.232 1.00 0.00 O +HETATM 752 N3 DTN I 1 12.470 -3.989 1.878 1.00 0.00 N +HETATM 753 H3 DTN I 1 12.782 -4.888 2.173 1.00 0.00 H +HETATM 754 C2 DTN I 1 12.363 -3.046 2.892 1.00 0.00 C +HETATM 755 O2 DTN I 1 12.827 -3.368 4.001 1.00 0.00 O +HETATM 756 C3' DTN I 1 12.879 -0.154 5.785 1.00 0.00 C +HETATM 757 H3' DTN I 1 13.476 -1.020 6.091 1.00 0.00 H +HETATM 758 C2' DTN I 1 11.740 -0.708 4.922 1.00 0.00 C +HETATM 759 H2' DTN I 1 11.549 -1.754 5.209 1.00 0.00 H +HETATM 760 H2'' DTN I 1 10.777 -0.154 5.163 1.00 0.00 H +HETATM 761 O3' DTN I 1 12.438 0.618 6.922 1.00 0.00 O +HETATM 762 HO3' DTN I 1 11.515 0.356 7.207 1.00 0.00 H TER 763 DTN I 1 ENDMDL MODEL 3 -ATOM 1 HO5' DA A 1 -9.874 -9.709 4.989 1.00 0.00 H -ATOM 2 O5' DA A 1 -10.781 -9.814 4.925 1.00 0.00 O -ATOM 3 C5' DA A 1 -11.360 -8.608 4.460 1.00 0.00 C -ATOM 4 H5' DA A 1 -11.134 -7.839 5.255 1.00 0.00 H -ATOM 5 H5'' DA A 1 -12.463 -8.729 4.431 1.00 0.00 H -ATOM 6 C4' DA A 1 -10.858 -8.051 3.133 1.00 0.00 C -ATOM 7 H4' DA A 1 -11.400 -7.093 2.962 1.00 0.00 H -ATOM 8 O4' DA A 1 -9.510 -7.689 2.983 1.00 0.00 O -ATOM 9 C1' DA A 1 -9.396 -7.134 1.598 1.00 0.00 C -ATOM 10 H1' DA A 1 -9.867 -6.157 1.570 1.00 0.00 H -ATOM 11 N9 DA A 1 -7.900 -6.979 1.489 1.00 0.00 N -ATOM 12 C8 DA A 1 -7.232 -6.018 2.171 1.00 0.00 C -ATOM 13 H8 DA A 1 -7.675 -5.345 2.800 1.00 0.00 H -ATOM 14 N7 DA A 1 -5.988 -5.858 1.856 1.00 0.00 N -ATOM 15 C5 DA A 1 -5.813 -6.908 0.944 1.00 0.00 C -ATOM 16 C6 DA A 1 -4.711 -7.339 0.144 1.00 0.00 C -ATOM 17 N6 DA A 1 -3.561 -6.667 0.058 1.00 0.00 N -ATOM 18 H61 DA A 1 -3.126 -6.814 -0.854 1.00 0.00 H -ATOM 19 H62 DA A 1 -3.525 -5.739 0.524 1.00 0.00 H -ATOM 20 N1 DA A 1 -4.808 -8.335 -0.771 1.00 0.00 N -ATOM 21 C2 DA A 1 -6.013 -8.773 -0.995 1.00 0.00 C -ATOM 22 H2 DA A 1 -5.971 -9.626 -1.657 1.00 0.00 H -ATOM 23 N3 DA A 1 -7.122 -8.585 -0.254 1.00 0.00 N -ATOM 24 C4 DA A 1 -6.994 -7.592 0.639 1.00 0.00 C -ATOM 25 C3' DA A 1 -11.184 -8.908 1.858 1.00 0.00 C -ATOM 26 H3' DA A 1 -10.797 -9.972 1.969 1.00 0.00 H -ATOM 27 C2' DA A 1 -10.233 -8.202 0.812 1.00 0.00 C -ATOM 28 H2' DA A 1 -9.586 -9.067 0.660 1.00 0.00 H -ATOM 29 H2'' DA A 1 -10.621 -7.785 -0.173 1.00 0.00 H -ATOM 30 O3' DA A 1 -12.505 -9.103 1.303 1.00 0.00 O -ATOM 31 P DA A 2 -13.853 -8.187 1.424 1.00 0.00 P -ATOM 32 OP1 DA A 2 -13.794 -7.557 2.707 1.00 0.00 O -ATOM 33 OP2 DA A 2 -15.009 -9.097 1.125 1.00 0.00 O -ATOM 34 O5' DA A 2 -13.698 -7.167 0.234 1.00 0.00 O -ATOM 35 C5' DA A 2 -13.149 -5.856 0.359 1.00 0.00 C -ATOM 36 H5' DA A 2 -12.103 -5.859 0.572 1.00 0.00 H -ATOM 37 H5'' DA A 2 -13.704 -5.429 1.231 1.00 0.00 H -ATOM 38 C4' DA A 2 -13.429 -5.065 -0.936 1.00 0.00 C -ATOM 39 H4' DA A 2 -14.196 -5.530 -1.472 1.00 0.00 H -ATOM 40 O4' DA A 2 -13.765 -3.706 -0.580 1.00 0.00 O -ATOM 41 C1' DA A 2 -13.486 -2.836 -1.625 1.00 0.00 C -ATOM 42 H1' DA A 2 -14.280 -2.725 -2.352 1.00 0.00 H -ATOM 43 N9 DA A 2 -12.930 -1.531 -1.207 1.00 0.00 N -ATOM 44 C8 DA A 2 -11.939 -1.398 -0.285 1.00 0.00 C -ATOM 45 H8 DA A 2 -11.487 -2.241 0.256 1.00 0.00 H -ATOM 46 N7 DA A 2 -11.692 -0.134 0.009 1.00 0.00 N -ATOM 47 C5 DA A 2 -12.499 0.567 -0.838 1.00 0.00 C -ATOM 48 C6 DA A 2 -12.639 1.961 -1.160 1.00 0.00 C -ATOM 49 N6 DA A 2 -11.779 2.878 -0.673 1.00 0.00 N -ATOM 50 H61 DA A 2 -11.668 3.616 -1.258 1.00 0.00 H -ATOM 51 H62 DA A 2 -10.891 2.476 -0.332 1.00 0.00 H -ATOM 52 N1 DA A 2 -13.489 2.408 -2.166 1.00 0.00 N -ATOM 53 C2 DA A 2 -14.162 1.493 -2.816 1.00 0.00 C -ATOM 54 H2 DA A 2 -14.613 1.878 -3.760 1.00 0.00 H -ATOM 55 N3 DA A 2 -14.219 0.164 -2.577 1.00 0.00 N -ATOM 56 C4 DA A 2 -13.276 -0.258 -1.642 1.00 0.00 C -ATOM 57 C3' DA A 2 -12.221 -4.965 -1.915 1.00 0.00 C -ATOM 58 H3' DA A 2 -11.255 -5.147 -1.421 1.00 0.00 H -ATOM 59 C2' DA A 2 -12.415 -3.629 -2.433 1.00 0.00 C -ATOM 60 H2' DA A 2 -11.516 -3.116 -2.320 1.00 0.00 H -ATOM 61 H2'' DA A 2 -12.664 -3.596 -3.446 1.00 0.00 H -ATOM 62 O3' DA A 2 -12.347 -5.969 -2.873 1.00 0.00 O -ATOM 63 P DA A 3 -11.534 -6.420 -4.248 1.00 0.00 P -ATOM 64 OP1 DA A 3 -11.901 -5.398 -5.274 1.00 0.00 O -ATOM 65 OP2 DA A 3 -11.911 -7.821 -4.578 1.00 0.00 O -ATOM 66 O5' DA A 3 -9.864 -6.416 -3.834 1.00 0.00 O -ATOM 67 C5' DA A 3 -9.083 -5.241 -3.542 1.00 0.00 C -ATOM 68 H5' DA A 3 -8.908 -4.771 -4.553 1.00 0.00 H -ATOM 69 H5'' DA A 3 -9.677 -4.580 -2.893 1.00 0.00 H -ATOM 70 C4' DA A 3 -7.777 -5.644 -2.876 1.00 0.00 C -ATOM 71 H4' DA A 3 -8.016 -6.305 -2.020 1.00 0.00 H -ATOM 72 O4' DA A 3 -6.689 -6.060 -3.696 1.00 0.00 O -ATOM 73 C1' DA A 3 -5.453 -5.717 -3.055 1.00 0.00 C -ATOM 74 H1' DA A 3 -5.228 -6.540 -2.404 1.00 0.00 H -ATOM 75 N9 DA A 3 -4.371 -5.472 -4.063 1.00 0.00 N -ATOM 76 C8 DA A 3 -4.536 -4.954 -5.310 1.00 0.00 C -ATOM 77 H8 DA A 3 -5.534 -4.842 -5.756 1.00 0.00 H -ATOM 78 N7 DA A 3 -3.405 -4.694 -5.809 1.00 0.00 N -ATOM 79 C5 DA A 3 -2.494 -4.757 -4.712 1.00 0.00 C -ATOM 80 C6 DA A 3 -1.159 -4.382 -4.453 1.00 0.00 C -ATOM 81 N6 DA A 3 -0.345 -3.652 -5.202 1.00 0.00 N -ATOM 82 H61 DA A 3 0.392 -3.162 -4.690 1.00 0.00 H -ATOM 83 H62 DA A 3 -0.944 -3.006 -5.794 1.00 0.00 H -ATOM 84 N1 DA A 3 -0.585 -4.616 -3.262 1.00 0.00 N -ATOM 85 C2 DA A 3 -1.302 -5.242 -2.335 1.00 0.00 C -ATOM 86 H2 DA A 3 -0.907 -5.398 -1.338 1.00 0.00 H -ATOM 87 N3 DA A 3 -2.538 -5.680 -2.512 1.00 0.00 N -ATOM 88 C4 DA A 3 -3.069 -5.354 -3.679 1.00 0.00 C -ATOM 89 C3' DA A 3 -7.302 -4.355 -2.181 1.00 0.00 C -ATOM 90 H3' DA A 3 -7.611 -3.454 -2.731 1.00 0.00 H -ATOM 91 C2' DA A 3 -5.752 -4.446 -2.311 1.00 0.00 C -ATOM 92 H2' DA A 3 -5.323 -3.615 -2.907 1.00 0.00 H -ATOM 93 H2'' DA A 3 -5.143 -4.481 -1.387 1.00 0.00 H -ATOM 94 O3' DA A 3 -7.700 -4.532 -0.813 1.00 0.00 O -ATOM 95 P DC A 4 -8.656 -3.395 -0.087 1.00 0.00 P -ATOM 96 OP1 DC A 4 -9.229 -3.937 1.151 1.00 0.00 O -ATOM 97 OP2 DC A 4 -9.600 -2.946 -1.130 1.00 0.00 O -ATOM 98 O5' DC A 4 -7.615 -2.228 0.331 1.00 0.00 O -ATOM 99 C5' DC A 4 -7.276 -1.196 -0.498 1.00 0.00 C -ATOM 100 H5' DC A 4 -6.358 -0.763 -0.185 1.00 0.00 H -ATOM 101 H5'' DC A 4 -7.112 -1.468 -1.499 1.00 0.00 H -ATOM 102 C4' DC A 4 -8.313 -0.045 -0.379 1.00 0.00 C -ATOM 103 H4' DC A 4 -9.084 -0.460 -0.950 1.00 0.00 H -ATOM 104 O4' DC A 4 -8.714 0.022 1.014 1.00 0.00 O -ATOM 105 C1' DC A 4 -8.424 1.316 1.644 1.00 0.00 C -ATOM 106 H1' DC A 4 -9.331 1.941 1.813 1.00 0.00 H -ATOM 107 N1 DC A 4 -7.738 1.096 2.934 1.00 0.00 N -ATOM 108 C6 DC A 4 -6.452 0.551 2.903 1.00 0.00 C -ATOM 109 H6 DC A 4 -5.881 0.513 1.976 1.00 0.00 H -ATOM 110 C5 DC A 4 -6.024 -0.073 4.056 1.00 0.00 C -ATOM 111 H5 DC A 4 -5.121 -0.636 4.136 1.00 0.00 H -ATOM 112 C4 DC A 4 -6.898 0.007 5.272 1.00 0.00 C -ATOM 113 N4 DC A 4 -6.549 -0.519 6.431 1.00 0.00 N -ATOM 114 H41 DC A 4 -5.669 -0.947 6.520 1.00 0.00 H -ATOM 115 H42 DC A 4 -6.980 -0.063 7.288 1.00 0.00 H -ATOM 116 N3 DC A 4 -7.917 0.858 5.333 1.00 0.00 N -ATOM 117 C2 DC A 4 -8.398 1.376 4.169 1.00 0.00 C -ATOM 118 O2 DC A 4 -9.537 1.900 4.176 1.00 0.00 O -ATOM 119 C3' DC A 4 -7.951 1.392 -0.793 1.00 0.00 C -ATOM 120 H3' DC A 4 -7.045 1.299 -1.407 1.00 0.00 H -ATOM 121 C2' DC A 4 -7.644 2.007 0.554 1.00 0.00 C -ATOM 122 H2' DC A 4 -6.562 1.855 0.708 1.00 0.00 H -ATOM 123 H2'' DC A 4 -7.941 3.081 0.670 1.00 0.00 H -ATOM 124 O3' DC A 4 -9.061 2.115 -1.331 1.00 0.00 O -ATOM 125 P DG A 5 -9.316 2.229 -2.966 1.00 0.00 P -ATOM 126 OP1 DG A 5 -9.093 3.637 -3.420 1.00 0.00 O -ATOM 127 OP2 DG A 5 -10.693 1.765 -3.178 1.00 0.00 O -ATOM 128 O5' DG A 5 -8.287 1.189 -3.619 1.00 0.00 O -ATOM 129 C5' DG A 5 -6.997 1.575 -4.033 1.00 0.00 C -ATOM 130 H5' DG A 5 -6.358 1.647 -3.227 1.00 0.00 H -ATOM 131 H5'' DG A 5 -7.091 2.547 -4.506 1.00 0.00 H -ATOM 132 C4' DG A 5 -6.258 0.576 -5.072 1.00 0.00 C -ATOM 133 H4' DG A 5 -6.170 -0.401 -4.699 1.00 0.00 H -ATOM 134 O4' DG A 5 -7.000 0.568 -6.246 1.00 0.00 O -ATOM 135 C1' DG A 5 -6.563 1.463 -7.237 1.00 0.00 C -ATOM 136 H1' DG A 5 -6.351 0.889 -8.104 1.00 0.00 H -ATOM 137 N9 DG A 5 -7.671 2.508 -7.406 1.00 0.00 N -ATOM 138 C8 DG A 5 -7.583 3.890 -7.322 1.00 0.00 C -ATOM 139 H8 DG A 5 -6.675 4.484 -7.484 1.00 0.00 H -ATOM 140 N7 DG A 5 -8.740 4.462 -7.193 1.00 0.00 N -ATOM 141 C5 DG A 5 -9.617 3.427 -6.878 1.00 0.00 C -ATOM 142 C6 DG A 5 -10.938 3.364 -6.370 1.00 0.00 C -ATOM 143 O6 DG A 5 -11.760 4.249 -6.224 1.00 0.00 O -ATOM 144 N1 DG A 5 -11.287 2.113 -5.872 1.00 0.00 N -ATOM 145 H1 DG A 5 -11.659 2.135 -4.913 1.00 0.00 H -ATOM 146 C2 DG A 5 -10.620 0.996 -6.203 1.00 0.00 C -ATOM 147 N2 DG A 5 -10.842 -0.151 -5.584 1.00 0.00 N -ATOM 148 H21 DG A 5 -10.889 -0.106 -4.525 1.00 0.00 H -ATOM 149 H22 DG A 5 -10.295 -0.886 -5.942 1.00 0.00 H -ATOM 150 N3 DG A 5 -9.551 1.020 -6.974 1.00 0.00 N -ATOM 151 C4 DG A 5 -9.030 2.230 -7.180 1.00 0.00 C -ATOM 152 C3' DG A 5 -4.893 1.046 -5.647 1.00 0.00 C -ATOM 153 H3' DG A 5 -4.309 1.481 -4.768 1.00 0.00 H -ATOM 154 C2' DG A 5 -5.304 2.056 -6.638 1.00 0.00 C -ATOM 155 H2' DG A 5 -5.523 2.937 -6.105 1.00 0.00 H -ATOM 156 H2'' DG A 5 -4.611 2.235 -7.461 1.00 0.00 H -ATOM 157 O3' DG A 5 -4.073 0.118 -6.399 1.00 0.00 O -ATOM 158 P DT A 6 -3.945 -1.461 -6.041 1.00 0.00 P -ATOM 159 OP1 DT A 6 -2.563 -1.847 -6.421 1.00 0.00 O -ATOM 160 OP2 DT A 6 -5.100 -2.233 -6.571 1.00 0.00 O -ATOM 161 O5' DT A 6 -4.045 -1.512 -4.429 1.00 0.00 O -ATOM 162 C5' DT A 6 -2.995 -0.965 -3.658 1.00 0.00 C -ATOM 163 H5' DT A 6 -2.028 -1.452 -3.895 1.00 0.00 H -ATOM 164 H5'' DT A 6 -2.882 0.147 -3.853 1.00 0.00 H -ATOM 165 C4' DT A 6 -3.397 -0.858 -2.208 1.00 0.00 C -ATOM 166 H4' DT A 6 -4.390 -0.381 -2.257 1.00 0.00 H -ATOM 167 O4' DT A 6 -3.434 -2.079 -1.525 1.00 0.00 O -ATOM 168 C1' DT A 6 -3.412 -1.618 -0.167 1.00 0.00 C -ATOM 169 H1' DT A 6 -4.244 -0.920 -0.109 1.00 0.00 H -ATOM 170 N1 DT A 6 -3.458 -2.529 1.008 1.00 0.00 N -ATOM 171 C6 DT A 6 -4.589 -2.418 1.794 1.00 0.00 C -ATOM 172 H6 DT A 6 -5.503 -1.909 1.371 1.00 0.00 H -ATOM 173 C5 DT A 6 -4.574 -3.165 2.984 1.00 0.00 C -ATOM 174 C7 DT A 6 -5.839 -3.213 3.863 1.00 0.00 C -ATOM 175 H71 DT A 6 -5.849 -4.243 4.094 1.00 0.00 H -ATOM 176 H72 DT A 6 -5.677 -2.670 4.778 1.00 0.00 H -ATOM 177 H73 DT A 6 -6.736 -2.917 3.383 1.00 0.00 H -ATOM 178 C4 DT A 6 -3.464 -4.060 3.348 1.00 0.00 C -ATOM 179 O4 DT A 6 -3.295 -4.727 4.400 1.00 0.00 O -ATOM 180 N3 DT A 6 -2.474 -4.168 2.408 1.00 0.00 N -ATOM 181 H3 DT A 6 -1.800 -4.942 2.570 1.00 0.00 H -ATOM 182 C2 DT A 6 -2.406 -3.430 1.281 1.00 0.00 C -ATOM 183 O2 DT A 6 -1.314 -3.493 0.714 1.00 0.00 O -ATOM 184 C3' DT A 6 -2.332 -0.020 -1.391 1.00 0.00 C -ATOM 185 H3' DT A 6 -1.418 -0.381 -1.782 1.00 0.00 H -ATOM 186 C2' DT A 6 -2.288 -0.595 0.029 1.00 0.00 C -ATOM 187 H2' DT A 6 -1.324 -0.962 0.277 1.00 0.00 H -ATOM 188 H2'' DT A 6 -2.664 0.060 0.870 1.00 0.00 H -ATOM 189 O3' DT A 6 -2.462 1.382 -1.404 1.00 0.00 O -ATOM 190 P DA A 7 -3.697 2.207 -0.933 1.00 0.00 P -ATOM 191 OP1 DA A 7 -3.155 3.183 0.027 1.00 0.00 O -ATOM 192 OP2 DA A 7 -4.692 1.246 -0.418 1.00 0.00 O -ATOM 193 O5' DA A 7 -4.160 2.886 -2.275 1.00 0.00 O -ATOM 194 C5' DA A 7 -3.572 4.101 -2.749 1.00 0.00 C -ATOM 195 H5' DA A 7 -3.811 4.928 -2.045 1.00 0.00 H -ATOM 196 H5'' DA A 7 -2.544 4.088 -2.990 1.00 0.00 H -ATOM 197 C4' DA A 7 -4.170 4.357 -4.151 1.00 0.00 C -ATOM 198 H4' DA A 7 -3.901 3.523 -4.790 1.00 0.00 H -ATOM 199 O4' DA A 7 -5.543 4.532 -3.974 1.00 0.00 O -ATOM 200 C1' DA A 7 -5.836 5.937 -3.736 1.00 0.00 C -ATOM 201 H1' DA A 7 -6.629 6.374 -4.384 1.00 0.00 H -ATOM 202 N9 DA A 7 -6.272 6.029 -2.293 1.00 0.00 N -ATOM 203 C8 DA A 7 -6.587 4.987 -1.470 1.00 0.00 C -ATOM 204 H8 DA A 7 -6.677 3.975 -1.817 1.00 0.00 H -ATOM 205 N7 DA A 7 -6.892 5.368 -0.217 1.00 0.00 N -ATOM 206 C5 DA A 7 -6.756 6.703 -0.235 1.00 0.00 C -ATOM 207 C6 DA A 7 -6.635 7.637 0.743 1.00 0.00 C -ATOM 208 N6 DA A 7 -6.919 7.371 1.967 1.00 0.00 N -ATOM 209 H61 DA A 7 -6.823 8.156 2.631 1.00 0.00 H -ATOM 210 H62 DA A 7 -7.004 6.373 2.220 1.00 0.00 H -ATOM 211 N1 DA A 7 -6.243 8.843 0.598 1.00 0.00 N -ATOM 212 C2 DA A 7 -5.935 9.190 -0.660 1.00 0.00 C -ATOM 213 H2 DA A 7 -5.629 10.191 -0.639 1.00 0.00 H -ATOM 214 N3 DA A 7 -6.040 8.472 -1.797 1.00 0.00 N -ATOM 215 C4 DA A 7 -6.373 7.165 -1.453 1.00 0.00 C -ATOM 216 C3' DA A 7 -3.732 5.617 -4.904 1.00 0.00 C -ATOM 217 H3' DA A 7 -2.613 5.681 -5.039 1.00 0.00 H -ATOM 218 C2' DA A 7 -4.485 6.667 -4.113 1.00 0.00 C -ATOM 219 H2' DA A 7 -3.918 6.860 -3.141 1.00 0.00 H -ATOM 220 H2'' DA A 7 -4.630 7.551 -4.724 1.00 0.00 H -ATOM 221 O3' DA A 7 -4.354 5.442 -6.210 1.00 0.00 O -ATOM 222 P DA A 8 -3.982 6.411 -7.527 1.00 0.00 P -ATOM 223 OP1 DA A 8 -3.322 7.661 -7.042 1.00 0.00 O -ATOM 224 OP2 DA A 8 -5.206 6.597 -8.361 1.00 0.00 O -ATOM 225 O5' DA A 8 -2.954 5.454 -8.310 1.00 0.00 O -ATOM 226 C5' DA A 8 -1.569 5.300 -7.889 1.00 0.00 C -ATOM 227 H5' DA A 8 -1.307 6.155 -7.192 1.00 0.00 H -ATOM 228 H5'' DA A 8 -1.507 4.341 -7.474 1.00 0.00 H -ATOM 229 C4' DA A 8 -0.646 5.377 -9.055 1.00 0.00 C -ATOM 230 H4' DA A 8 -0.923 6.262 -9.614 1.00 0.00 H -ATOM 231 O4' DA A 8 0.699 5.476 -8.593 1.00 0.00 O -ATOM 232 C1' DA A 8 1.234 4.207 -8.505 1.00 0.00 C -ATOM 233 H1' DA A 8 2.303 4.260 -8.709 1.00 0.00 H -ATOM 234 N9 DA A 8 1.238 3.805 -7.046 1.00 0.00 N -ATOM 235 C8 DA A 8 2.040 4.343 -6.082 1.00 0.00 C -ATOM 236 H8 DA A 8 2.758 5.133 -6.235 1.00 0.00 H -ATOM 237 N7 DA A 8 1.544 4.236 -4.890 1.00 0.00 N -ATOM 238 C5 DA A 8 0.476 3.373 -5.035 1.00 0.00 C -ATOM 239 C6 DA A 8 -0.355 2.687 -4.121 1.00 0.00 C -ATOM 240 N6 DA A 8 -0.324 2.834 -2.815 1.00 0.00 N -ATOM 241 H61 DA A 8 0.411 3.351 -2.362 1.00 0.00 H -ATOM 242 H62 DA A 8 -1.131 2.378 -2.318 1.00 0.00 H -ATOM 243 N1 DA A 8 -1.206 1.716 -4.555 1.00 0.00 N -ATOM 244 C2 DA A 8 -1.234 1.539 -5.820 1.00 0.00 C -ATOM 245 H2 DA A 8 -1.866 0.772 -6.202 1.00 0.00 H -ATOM 246 N3 DA A 8 -0.562 2.128 -6.789 1.00 0.00 N -ATOM 247 C4 DA A 8 0.333 2.972 -6.316 1.00 0.00 C -ATOM 248 C3' DA A 8 -0.733 4.150 -9.987 1.00 0.00 C -ATOM 249 H3' DA A 8 -1.677 3.632 -9.872 1.00 0.00 H -ATOM 250 C2' DA A 8 0.544 3.359 -9.582 1.00 0.00 C -ATOM 251 H2' DA A 8 0.241 2.437 -9.073 1.00 0.00 H -ATOM 252 H2'' DA A 8 1.105 3.114 -10.457 1.00 0.00 H -ATOM 253 O3' DA A 8 -0.524 4.645 -11.344 1.00 0.00 O -ATOM 254 HO3' DA A 8 -0.659 3.959 -11.976 1.00 0.00 H +ATOM 1 HO5' DA A 1 -12.758 -10.615 1.977 1.00 0.00 H +ATOM 2 O5' DA A 1 -13.080 -10.490 2.856 1.00 0.00 O +ATOM 3 C5' DA A 1 -13.563 -9.100 2.863 1.00 0.00 C +ATOM 4 H5' DA A 1 -13.182 -8.666 3.796 1.00 0.00 H +ATOM 5 H5'' DA A 1 -14.581 -9.005 2.759 1.00 0.00 H +ATOM 6 C4' DA A 1 -13.062 -8.094 1.734 1.00 0.00 C +ATOM 7 H4' DA A 1 -13.724 -7.233 1.805 1.00 0.00 H +ATOM 8 O4' DA A 1 -11.723 -7.579 2.039 1.00 0.00 O +ATOM 9 C1' DA A 1 -11.178 -7.046 0.832 1.00 0.00 C +ATOM 10 H1' DA A 1 -11.181 -5.906 0.863 1.00 0.00 H +ATOM 11 N9 DA A 1 -9.738 -7.426 0.655 1.00 0.00 N +ATOM 12 C8 DA A 1 -8.606 -6.671 0.970 1.00 0.00 C +ATOM 13 H8 DA A 1 -8.668 -5.685 1.436 1.00 0.00 H +ATOM 14 N7 DA A 1 -7.457 -7.209 0.640 1.00 0.00 N +ATOM 15 C5 DA A 1 -7.875 -8.365 0.034 1.00 0.00 C +ATOM 16 C6 DA A 1 -7.168 -9.317 -0.694 1.00 0.00 C +ATOM 17 N6 DA A 1 -5.917 -9.198 -1.015 1.00 0.00 N +ATOM 18 H61 DA A 1 -5.439 -9.741 -1.665 1.00 0.00 H +ATOM 19 H62 DA A 1 -5.554 -8.342 -0.706 1.00 0.00 H +ATOM 20 N1 DA A 1 -7.707 -10.490 -1.067 1.00 0.00 N +ATOM 21 C2 DA A 1 -9.008 -10.568 -0.950 1.00 0.00 C +ATOM 22 H2 DA A 1 -9.486 -11.439 -1.229 1.00 0.00 H +ATOM 23 N3 DA A 1 -9.840 -9.626 -0.459 1.00 0.00 N +ATOM 24 C4 DA A 1 -9.226 -8.552 -0.004 1.00 0.00 C +ATOM 25 C3' DA A 1 -12.969 -8.610 0.245 1.00 0.00 C +ATOM 26 H3' DA A 1 -12.368 -9.529 0.418 1.00 0.00 H +ATOM 27 C2' DA A 1 -12.144 -7.465 -0.340 1.00 0.00 C +ATOM 28 H2' DA A 1 -11.647 -7.744 -1.295 1.00 0.00 H +ATOM 29 H2'' DA A 1 -12.835 -6.605 -0.506 1.00 0.00 H +ATOM 30 O3' DA A 1 -14.120 -8.976 -0.513 1.00 0.00 O +ATOM 31 P DA A 2 -15.478 -8.079 -0.478 1.00 0.00 P +ATOM 32 OP1 DA A 2 -15.870 -7.765 0.886 1.00 0.00 O +ATOM 33 OP2 DA A 2 -16.545 -8.782 -1.256 1.00 0.00 O +ATOM 34 O5' DA A 2 -15.105 -6.731 -1.323 1.00 0.00 O +ATOM 35 C5' DA A 2 -14.969 -6.777 -2.731 1.00 0.00 C +ATOM 36 H5' DA A 2 -15.939 -7.053 -3.184 1.00 0.00 H +ATOM 37 H5'' DA A 2 -14.184 -7.575 -2.931 1.00 0.00 H +ATOM 38 C4' DA A 2 -14.461 -5.482 -3.436 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.809 -5.478 -4.505 1.00 0.00 H +ATOM 40 O4' DA A 2 -14.929 -4.240 -2.926 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.829 -3.319 -2.948 1.00 0.00 C +ATOM 42 H1' DA A 2 -13.663 -2.995 -3.998 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.867 -2.163 -2.043 1.00 0.00 N +ATOM 44 C8 DA A 2 -13.666 -2.193 -0.626 1.00 0.00 C +ATOM 45 H8 DA A 2 -13.277 -3.084 -0.102 1.00 0.00 H +ATOM 46 N7 DA A 2 -13.939 -0.990 -0.097 1.00 0.00 N +ATOM 47 C5 DA A 2 -13.926 -0.192 -1.259 1.00 0.00 C +ATOM 48 C6 DA A 2 -13.832 1.187 -1.434 1.00 0.00 C +ATOM 49 N6 DA A 2 -13.495 1.944 -0.448 1.00 0.00 N +ATOM 50 H61 DA A 2 -13.042 2.817 -0.622 1.00 0.00 H +ATOM 51 H62 DA A 2 -13.161 1.406 0.335 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.926 1.787 -2.633 1.00 0.00 N +ATOM 53 C2 DA A 2 -14.093 0.978 -3.667 1.00 0.00 C +ATOM 54 H2 DA A 2 -14.101 1.472 -4.601 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.250 -0.317 -3.699 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.998 -0.857 -2.428 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.925 -5.415 -3.526 1.00 0.00 C +ATOM 58 H3' DA A 2 -12.363 -6.319 -3.144 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.670 -4.158 -2.689 1.00 0.00 C +ATOM 60 H2' DA A 2 -12.675 -4.422 -1.637 1.00 0.00 H +ATOM 61 H2'' DA A 2 -11.795 -3.593 -2.898 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.549 -5.092 -4.887 1.00 0.00 O +ATOM 63 P DA A 3 -11.828 -6.193 -5.729 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.454 -5.597 -7.065 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.661 -7.413 -5.745 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.398 -6.533 -4.915 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.454 -5.450 -4.619 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.518 -5.533 -5.161 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.893 -4.478 -4.880 1.00 0.00 H +ATOM 70 C4' DA A 3 -9.161 -5.533 -3.085 1.00 0.00 C +ATOM 71 H4' DA A 3 -10.066 -5.970 -2.482 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.947 -6.161 -2.719 1.00 0.00 O +ATOM 73 C1' DA A 3 -7.173 -5.201 -2.010 1.00 0.00 C +ATOM 74 H1' DA A 3 -7.502 -5.209 -0.938 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.683 -5.581 -2.009 1.00 0.00 N +ATOM 76 C8 DA A 3 -4.948 -5.917 -0.940 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.217 -5.551 0.044 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.960 -6.718 -1.166 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.953 -6.735 -2.559 1.00 0.00 C +ATOM 80 C6 DA A 3 -3.058 -7.297 -3.514 1.00 0.00 C +ATOM 81 N6 DA A 3 -2.054 -8.083 -3.308 1.00 0.00 N +ATOM 82 H61 DA A 3 -1.488 -8.103 -4.096 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.676 -8.123 -2.401 1.00 0.00 H +ATOM 84 N1 DA A 3 -3.332 -7.213 -4.831 1.00 0.00 N +ATOM 85 C2 DA A 3 -4.402 -6.523 -5.174 1.00 0.00 C +ATOM 86 H2 DA A 3 -4.563 -6.683 -6.203 1.00 0.00 H +ATOM 87 N3 DA A 3 -5.342 -6.013 -4.426 1.00 0.00 N +ATOM 88 C4 DA A 3 -4.962 -6.001 -3.106 1.00 0.00 C +ATOM 89 C3' DA A 3 -9.090 -4.077 -2.509 1.00 0.00 C +ATOM 90 H3' DA A 3 -9.596 -3.346 -3.129 1.00 0.00 H +ATOM 91 C2' DA A 3 -7.599 -3.771 -2.395 1.00 0.00 C +ATOM 92 H2' DA A 3 -7.239 -3.490 -3.367 1.00 0.00 H +ATOM 93 H2'' DA A 3 -7.322 -2.974 -1.677 1.00 0.00 H +ATOM 94 O3' DA A 3 -9.848 -4.038 -1.332 1.00 0.00 O +ATOM 95 P DC A 4 -9.684 -3.163 -0.064 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.444 -3.480 0.623 1.00 0.00 O +ATOM 97 OP2 DC A 4 -10.948 -3.369 0.669 1.00 0.00 O +ATOM 98 O5' DC A 4 -9.725 -1.675 -0.737 1.00 0.00 O +ATOM 99 C5' DC A 4 -9.078 -0.526 -0.143 1.00 0.00 C +ATOM 100 H5' DC A 4 -8.285 -0.878 0.537 1.00 0.00 H +ATOM 101 H5'' DC A 4 -8.515 -0.039 -0.934 1.00 0.00 H +ATOM 102 C4' DC A 4 -10.082 0.515 0.446 1.00 0.00 C +ATOM 103 H4' DC A 4 -10.907 0.677 -0.167 1.00 0.00 H +ATOM 104 O4' DC A 4 -10.565 0.083 1.710 1.00 0.00 O +ATOM 105 C1' DC A 4 -9.932 0.774 2.744 1.00 0.00 C +ATOM 106 H1' DC A 4 -10.620 1.463 3.178 1.00 0.00 H +ATOM 107 N1 DC A 4 -9.315 -0.183 3.724 1.00 0.00 N +ATOM 108 C6 DC A 4 -8.589 -1.250 3.234 1.00 0.00 C +ATOM 109 H6 DC A 4 -8.768 -1.620 2.285 1.00 0.00 H +ATOM 110 C5 DC A 4 -7.708 -1.886 4.055 1.00 0.00 C +ATOM 111 H5 DC A 4 -7.161 -2.753 3.749 1.00 0.00 H +ATOM 112 C4 DC A 4 -7.537 -1.426 5.367 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.664 -1.965 6.088 1.00 0.00 N +ATOM 114 H41 DC A 4 -6.097 -2.757 5.695 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.302 -1.317 6.835 1.00 0.00 H +ATOM 116 N3 DC A 4 -8.210 -0.454 5.839 1.00 0.00 N +ATOM 117 C2 DC A 4 -9.075 0.234 5.002 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.511 1.307 5.381 1.00 0.00 O +ATOM 119 C3' DC A 4 -9.562 1.909 0.704 1.00 0.00 C +ATOM 120 H3' DC A 4 -8.882 2.270 -0.035 1.00 0.00 H +ATOM 121 C2' DC A 4 -8.859 1.662 2.072 1.00 0.00 C +ATOM 122 H2' DC A 4 -7.898 1.102 1.939 1.00 0.00 H +ATOM 123 H2'' DC A 4 -8.756 2.524 2.640 1.00 0.00 H +ATOM 124 O3' DC A 4 -10.709 2.758 0.958 1.00 0.00 O +ATOM 125 P DG A 5 -10.844 4.265 0.472 1.00 0.00 P +ATOM 126 OP1 DG A 5 -11.280 5.127 1.578 1.00 0.00 O +ATOM 127 OP2 DG A 5 -11.744 4.173 -0.727 1.00 0.00 O +ATOM 128 O5' DG A 5 -9.455 4.761 -0.046 1.00 0.00 O +ATOM 129 C5' DG A 5 -8.373 4.987 0.864 1.00 0.00 C +ATOM 130 H5' DG A 5 -8.381 5.995 1.138 1.00 0.00 H +ATOM 131 H5'' DG A 5 -8.515 4.314 1.685 1.00 0.00 H +ATOM 132 C4' DG A 5 -7.000 4.796 0.135 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.336 4.188 0.700 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.151 4.042 -1.063 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.282 4.480 -2.087 1.00 0.00 C +ATOM 136 H1' DG A 5 -5.563 3.648 -2.281 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.074 4.841 -3.251 1.00 0.00 N +ATOM 138 C8 DG A 5 -8.361 5.254 -3.284 1.00 0.00 C +ATOM 139 H8 DG A 5 -8.911 5.324 -2.341 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.773 5.599 -4.488 1.00 0.00 N +ATOM 141 C5 DG A 5 -7.661 5.208 -5.319 1.00 0.00 C +ATOM 142 C6 DG A 5 -7.446 5.174 -6.743 1.00 0.00 C +ATOM 143 O6 DG A 5 -8.128 5.594 -7.700 1.00 0.00 O +ATOM 144 N1 DG A 5 -6.161 4.679 -7.079 1.00 0.00 N +ATOM 145 H1 DG A 5 -5.958 4.490 -8.054 1.00 0.00 H +ATOM 146 C2 DG A 5 -5.179 4.532 -6.195 1.00 0.00 C +ATOM 147 N2 DG A 5 -4.096 3.963 -6.630 1.00 0.00 N +ATOM 148 H21 DG A 5 -4.037 3.601 -7.533 1.00 0.00 H +ATOM 149 H22 DG A 5 -3.332 3.761 -6.021 1.00 0.00 H +ATOM 150 N3 DG A 5 -5.250 4.642 -4.879 1.00 0.00 N +ATOM 151 C4 DG A 5 -6.545 4.915 -4.533 1.00 0.00 C +ATOM 152 C3' DG A 5 -6.328 6.179 -0.241 1.00 0.00 C +ATOM 153 H3' DG A 5 -7.154 6.968 -0.319 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.612 5.804 -1.534 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.480 6.595 -2.347 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.616 5.466 -1.257 1.00 0.00 H +ATOM 157 O3' DG A 5 -5.320 6.554 0.682 1.00 0.00 O +ATOM 158 P DT A 6 -5.395 7.896 1.604 1.00 0.00 P +ATOM 159 OP1 DT A 6 -5.955 9.020 0.786 1.00 0.00 O +ATOM 160 OP2 DT A 6 -4.105 8.077 2.238 1.00 0.00 O +ATOM 161 O5' DT A 6 -6.387 7.509 2.864 1.00 0.00 O +ATOM 162 C5' DT A 6 -5.988 6.465 3.801 1.00 0.00 C +ATOM 163 H5' DT A 6 -6.327 5.458 3.459 1.00 0.00 H +ATOM 164 H5'' DT A 6 -4.891 6.462 3.911 1.00 0.00 H +ATOM 165 C4' DT A 6 -6.584 6.699 5.178 1.00 0.00 C +ATOM 166 H4' DT A 6 -7.582 7.136 5.121 1.00 0.00 H +ATOM 167 O4' DT A 6 -6.793 5.441 5.833 1.00 0.00 O +ATOM 168 C1' DT A 6 -6.125 5.458 7.083 1.00 0.00 C +ATOM 169 H1' DT A 6 -6.789 5.952 7.792 1.00 0.00 H +ATOM 170 N1 DT A 6 -5.922 4.077 7.520 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.635 3.581 7.479 1.00 0.00 C +ATOM 172 H6 DT A 6 -3.778 4.183 7.373 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.481 2.223 7.630 1.00 0.00 C +ATOM 174 C7 DT A 6 -3.126 1.598 7.717 1.00 0.00 C +ATOM 175 H71 DT A 6 -2.338 2.305 7.630 1.00 0.00 H +ATOM 176 H72 DT A 6 -3.063 1.155 8.710 1.00 0.00 H +ATOM 177 H73 DT A 6 -3.116 0.814 6.936 1.00 0.00 H +ATOM 178 C4 DT A 6 -5.651 1.357 7.734 1.00 0.00 C +ATOM 179 O4 DT A 6 -5.577 0.156 8.103 1.00 0.00 O +ATOM 180 N3 DT A 6 -6.940 1.944 7.693 1.00 0.00 N +ATOM 181 H3 DT A 6 -7.786 1.491 7.396 1.00 0.00 H +ATOM 182 C2 DT A 6 -7.092 3.301 7.678 1.00 0.00 C +ATOM 183 O2 DT A 6 -8.202 3.742 7.851 1.00 0.00 O +ATOM 184 C3' DT A 6 -5.584 7.514 6.033 1.00 0.00 C +ATOM 185 H3' DT A 6 -4.838 7.976 5.365 1.00 0.00 H +ATOM 186 C2' DT A 6 -4.952 6.399 6.897 1.00 0.00 C +ATOM 187 H2' DT A 6 -4.098 5.979 6.369 1.00 0.00 H +ATOM 188 H2'' DT A 6 -4.445 6.784 7.792 1.00 0.00 H +ATOM 189 O3' DT A 6 -6.370 8.460 6.801 1.00 0.00 O +ATOM 190 P DA A 7 -6.148 9.108 8.244 1.00 0.00 P +ATOM 191 OP1 DA A 7 -6.555 8.085 9.233 1.00 0.00 O +ATOM 192 OP2 DA A 7 -6.954 10.390 8.261 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.514 9.331 8.524 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.808 10.485 7.929 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.840 11.249 8.684 1.00 0.00 H +ATOM 196 H5'' DA A 7 -4.418 10.825 7.050 1.00 0.00 H +ATOM 197 C4' DA A 7 -2.445 10.088 7.378 1.00 0.00 C +ATOM 198 H4' DA A 7 -1.850 9.520 8.063 1.00 0.00 H +ATOM 199 O4' DA A 7 -2.654 9.299 6.217 1.00 0.00 O +ATOM 200 C1' DA A 7 -1.792 9.750 5.150 1.00 0.00 C +ATOM 201 H1' DA A 7 -1.335 8.835 4.817 1.00 0.00 H +ATOM 202 N9 DA A 7 -2.549 10.434 4.096 1.00 0.00 N +ATOM 203 C8 DA A 7 -3.886 10.916 4.161 1.00 0.00 C +ATOM 204 H8 DA A 7 -4.436 10.892 5.087 1.00 0.00 H +ATOM 205 N7 DA A 7 -4.389 11.186 2.985 1.00 0.00 N +ATOM 206 C5 DA A 7 -3.350 10.821 2.044 1.00 0.00 C +ATOM 207 C6 DA A 7 -3.226 10.630 0.622 1.00 0.00 C +ATOM 208 N6 DA A 7 -4.100 10.632 -0.411 1.00 0.00 N +ATOM 209 H61 DA A 7 -3.687 10.056 -1.113 1.00 0.00 H +ATOM 210 H62 DA A 7 -5.030 10.403 -0.072 1.00 0.00 H +ATOM 211 N1 DA A 7 -2.059 10.347 0.083 1.00 0.00 N +ATOM 212 C2 DA A 7 -1.011 10.075 0.893 1.00 0.00 C +ATOM 213 H2 DA A 7 -0.035 9.907 0.499 1.00 0.00 H +ATOM 214 N3 DA A 7 -1.021 10.126 2.223 1.00 0.00 N +ATOM 215 C4 DA A 7 -2.233 10.442 2.721 1.00 0.00 C +ATOM 216 C3' DA A 7 -1.665 11.332 6.922 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.389 12.076 6.606 1.00 0.00 H +ATOM 218 C2' DA A 7 -0.792 10.666 5.851 1.00 0.00 C +ATOM 219 H2' DA A 7 -0.436 11.337 5.143 1.00 0.00 H +ATOM 220 H2'' DA A 7 -0.017 10.045 6.189 1.00 0.00 H +ATOM 221 O3' DA A 7 -0.776 11.836 7.883 1.00 0.00 O +ATOM 222 P DA A 8 0.111 13.215 7.685 1.00 0.00 P +ATOM 223 OP1 DA A 8 0.694 13.574 8.980 1.00 0.00 O +ATOM 224 OP2 DA A 8 -0.796 14.141 6.948 1.00 0.00 O +ATOM 225 O5' DA A 8 1.375 12.895 6.732 1.00 0.00 O +ATOM 226 C5' DA A 8 2.317 11.822 7.020 1.00 0.00 C +ATOM 227 H5' DA A 8 2.869 12.297 7.834 1.00 0.00 H +ATOM 228 H5'' DA A 8 1.789 10.893 7.292 1.00 0.00 H +ATOM 229 C4' DA A 8 3.273 11.398 5.980 1.00 0.00 C +ATOM 230 H4' DA A 8 4.191 11.074 6.485 1.00 0.00 H +ATOM 231 O4' DA A 8 2.673 10.354 5.167 1.00 0.00 O +ATOM 232 C1' DA A 8 3.548 10.246 4.080 1.00 0.00 C +ATOM 233 H1' DA A 8 4.436 9.708 4.352 1.00 0.00 H +ATOM 234 N9 DA A 8 2.878 9.393 2.992 1.00 0.00 N +ATOM 235 C8 DA A 8 2.176 8.221 3.258 1.00 0.00 C +ATOM 236 H8 DA A 8 2.144 7.743 4.214 1.00 0.00 H +ATOM 237 N7 DA A 8 1.768 7.656 2.151 1.00 0.00 N +ATOM 238 C5 DA A 8 2.182 8.529 1.124 1.00 0.00 C +ATOM 239 C6 DA A 8 1.914 8.587 -0.290 1.00 0.00 C +ATOM 240 N6 DA A 8 1.028 7.832 -0.919 1.00 0.00 N +ATOM 241 H61 DA A 8 1.184 7.779 -1.902 1.00 0.00 H +ATOM 242 H62 DA A 8 0.591 7.112 -0.386 1.00 0.00 H +ATOM 243 N1 DA A 8 2.523 9.512 -1.013 1.00 0.00 N +ATOM 244 C2 DA A 8 3.448 10.313 -0.455 1.00 0.00 C +ATOM 245 H2 DA A 8 4.022 10.961 -1.080 1.00 0.00 H +ATOM 246 N3 DA A 8 3.711 10.504 0.841 1.00 0.00 N +ATOM 247 C4 DA A 8 2.971 9.557 1.599 1.00 0.00 C +ATOM 248 C3' DA A 8 3.744 12.453 5.057 1.00 0.00 C +ATOM 249 H3' DA A 8 2.952 13.233 4.954 1.00 0.00 H +ATOM 250 C2' DA A 8 3.777 11.716 3.696 1.00 0.00 C +ATOM 251 H2' DA A 8 2.864 11.985 3.133 1.00 0.00 H +ATOM 252 H2'' DA A 8 4.716 11.852 3.172 1.00 0.00 H +ATOM 253 O3' DA A 8 5.057 13.078 5.374 1.00 0.00 O +ATOM 254 HO3' DA A 8 5.784 12.512 5.508 1.00 0.00 H TER 255 DA A 8 -ATOM 256 HO5' DA B 1 -6.516 -0.545 11.240 1.00 0.00 H -ATOM 257 O5' DA B 1 -6.882 0.221 11.717 1.00 0.00 O -ATOM 258 C5' DA B 1 -6.186 1.392 11.346 1.00 0.00 C -ATOM 259 H5' DA B 1 -5.182 1.150 11.329 1.00 0.00 H -ATOM 260 H5'' DA B 1 -6.495 2.254 11.961 1.00 0.00 H -ATOM 261 C4' DA B 1 -6.484 1.841 9.904 1.00 0.00 C -ATOM 262 H4' DA B 1 -7.560 1.876 9.865 1.00 0.00 H -ATOM 263 O4' DA B 1 -5.831 1.057 8.840 1.00 0.00 O -ATOM 264 C1' DA B 1 -4.582 1.633 8.478 1.00 0.00 C -ATOM 265 H1' DA B 1 -3.779 1.029 8.918 1.00 0.00 H -ATOM 266 N9 DA B 1 -4.151 1.760 6.962 1.00 0.00 N -ATOM 267 C8 DA B 1 -4.179 2.836 6.117 1.00 0.00 C -ATOM 268 H8 DA B 1 -4.644 3.700 6.459 1.00 0.00 H -ATOM 269 N7 DA B 1 -3.590 2.726 4.946 1.00 0.00 N -ATOM 270 C5 DA B 1 -3.156 1.417 5.030 1.00 0.00 C -ATOM 271 C6 DA B 1 -2.267 0.593 4.239 1.00 0.00 C -ATOM 272 N6 DA B 1 -1.623 0.874 3.139 1.00 0.00 N -ATOM 273 H61 DA B 1 -1.147 0.095 2.807 1.00 0.00 H -ATOM 274 H62 DA B 1 -1.485 1.851 2.765 1.00 0.00 H -ATOM 275 N1 DA B 1 -2.064 -0.715 4.574 1.00 0.00 N -ATOM 276 C2 DA B 1 -2.623 -1.176 5.686 1.00 0.00 C -ATOM 277 H2 DA B 1 -2.578 -2.251 5.905 1.00 0.00 H -ATOM 278 N3 DA B 1 -3.337 -0.526 6.579 1.00 0.00 N -ATOM 279 C4 DA B 1 -3.532 0.771 6.217 1.00 0.00 C -ATOM 280 C3' DA B 1 -6.018 3.281 9.627 1.00 0.00 C -ATOM 281 H3' DA B 1 -6.507 3.710 8.746 1.00 0.00 H -ATOM 282 C2' DA B 1 -4.610 3.075 9.132 1.00 0.00 C -ATOM 283 H2' DA B 1 -4.356 3.903 8.456 1.00 0.00 H -ATOM 284 H2'' DA B 1 -3.868 3.142 9.878 1.00 0.00 H -ATOM 285 O3' DA B 1 -6.100 4.260 10.674 1.00 0.00 O -ATOM 286 P DA B 2 -7.520 5.002 10.945 1.00 0.00 P -ATOM 287 OP1 DA B 2 -7.434 5.359 12.429 1.00 0.00 O -ATOM 288 OP2 DA B 2 -8.683 4.227 10.507 1.00 0.00 O -ATOM 289 O5' DA B 2 -7.436 6.334 10.048 1.00 0.00 O -ATOM 290 C5' DA B 2 -7.354 6.301 8.611 1.00 0.00 C -ATOM 291 H5' DA B 2 -7.439 5.252 8.416 1.00 0.00 H -ATOM 292 H5'' DA B 2 -8.204 6.808 8.056 1.00 0.00 H -ATOM 293 C4' DA B 2 -5.913 6.759 8.210 1.00 0.00 C -ATOM 294 H4' DA B 2 -5.285 6.498 9.092 1.00 0.00 H -ATOM 295 O4' DA B 2 -5.474 5.997 7.214 1.00 0.00 O -ATOM 296 C1' DA B 2 -4.810 6.886 6.327 1.00 0.00 C -ATOM 297 H1' DA B 2 -3.745 6.955 6.641 1.00 0.00 H -ATOM 298 N9 DA B 2 -4.802 6.317 4.975 1.00 0.00 N -ATOM 299 C8 DA B 2 -5.476 5.254 4.420 1.00 0.00 C -ATOM 300 H8 DA B 2 -5.942 4.441 4.914 1.00 0.00 H -ATOM 301 N7 DA B 2 -5.231 5.105 3.124 1.00 0.00 N -ATOM 302 C5 DA B 2 -4.374 6.146 2.803 1.00 0.00 C -ATOM 303 C6 DA B 2 -3.682 6.546 1.657 1.00 0.00 C -ATOM 304 N6 DA B 2 -3.772 5.888 0.508 1.00 0.00 N -ATOM 305 H61 DA B 2 -3.030 6.085 -0.068 1.00 0.00 H -ATOM 306 H62 DA B 2 -4.059 4.869 0.453 1.00 0.00 H -ATOM 307 N1 DA B 2 -2.973 7.644 1.676 1.00 0.00 N -ATOM 308 C2 DA B 2 -2.926 8.336 2.817 1.00 0.00 C -ATOM 309 H2 DA B 2 -2.253 9.198 2.763 1.00 0.00 H -ATOM 310 N3 DA B 2 -3.456 8.078 3.989 1.00 0.00 N -ATOM 311 C4 DA B 2 -4.172 6.924 3.912 1.00 0.00 C -ATOM 312 C3' DA B 2 -5.849 8.272 7.890 1.00 0.00 C -ATOM 313 H3' DA B 2 -6.831 8.717 7.975 1.00 0.00 H -ATOM 314 C2' DA B 2 -5.582 8.260 6.380 1.00 0.00 C -ATOM 315 H2' DA B 2 -6.506 8.239 5.778 1.00 0.00 H -ATOM 316 H2'' DA B 2 -4.900 9.069 6.063 1.00 0.00 H -ATOM 317 O3' DA B 2 -4.923 8.915 8.812 1.00 0.00 O -ATOM 318 P DA B 3 -4.482 10.427 8.687 1.00 0.00 P -ATOM 319 OP1 DA B 3 -3.703 10.818 9.861 1.00 0.00 O -ATOM 320 OP2 DA B 3 -5.596 11.273 8.248 1.00 0.00 O -ATOM 321 O5' DA B 3 -3.409 10.344 7.509 1.00 0.00 O -ATOM 322 C5' DA B 3 -2.374 9.429 7.513 1.00 0.00 C -ATOM 323 H5' DA B 3 -2.287 9.200 8.526 1.00 0.00 H -ATOM 324 H5'' DA B 3 -2.706 8.514 7.037 1.00 0.00 H -ATOM 325 C4' DA B 3 -1.072 9.872 6.823 1.00 0.00 C -ATOM 326 H4' DA B 3 -0.705 10.770 7.316 1.00 0.00 H -ATOM 327 O4' DA B 3 -0.120 8.848 7.055 1.00 0.00 O -ATOM 328 C1' DA B 3 0.286 8.353 5.847 1.00 0.00 C -ATOM 329 H1' DA B 3 1.416 8.215 5.837 1.00 0.00 H -ATOM 330 N9 DA B 3 -0.328 7.062 5.508 1.00 0.00 N -ATOM 331 C8 DA B 3 -1.160 6.302 6.305 1.00 0.00 C -ATOM 332 H8 DA B 3 -1.415 6.434 7.337 1.00 0.00 H -ATOM 333 N7 DA B 3 -1.797 5.420 5.578 1.00 0.00 N -ATOM 334 C5 DA B 3 -1.111 5.444 4.282 1.00 0.00 C -ATOM 335 C6 DA B 3 -1.221 4.881 2.978 1.00 0.00 C -ATOM 336 N6 DA B 3 -1.999 3.851 2.628 1.00 0.00 N -ATOM 337 H61 DA B 3 -2.021 3.569 1.594 1.00 0.00 H -ATOM 338 H62 DA B 3 -2.794 3.504 3.153 1.00 0.00 H -ATOM 339 N1 DA B 3 -0.429 5.270 1.910 1.00 0.00 N -ATOM 340 C2 DA B 3 0.513 6.160 2.123 1.00 0.00 C -ATOM 341 H2 DA B 3 1.023 6.531 1.213 1.00 0.00 H -ATOM 342 N3 DA B 3 0.708 6.810 3.287 1.00 0.00 N -ATOM 343 C4 DA B 3 -0.141 6.420 4.298 1.00 0.00 C -ATOM 344 C3' DA B 3 -1.129 10.306 5.364 1.00 0.00 C -ATOM 345 H3' DA B 3 -2.062 10.019 4.905 1.00 0.00 H -ATOM 346 C2' DA B 3 0.060 9.495 4.876 1.00 0.00 C -ATOM 347 H2' DA B 3 -0.238 9.115 3.949 1.00 0.00 H -ATOM 348 H2'' DA B 3 0.928 10.107 4.917 1.00 0.00 H -ATOM 349 O3' DA B 3 -0.994 11.663 5.131 1.00 0.00 O -ATOM 350 HO3' DA B 3 -1.810 12.189 5.413 1.00 0.00 H +ATOM 256 HO5' DA B 1 -5.579 -10.883 5.987 1.00 0.00 H +ATOM 257 O5' DA B 1 -4.904 -10.845 5.334 1.00 0.00 O +ATOM 258 C5' DA B 1 -5.164 -9.610 4.643 1.00 0.00 C +ATOM 259 H5' DA B 1 -6.019 -9.116 5.115 1.00 0.00 H +ATOM 260 H5'' DA B 1 -5.536 -9.865 3.696 1.00 0.00 H +ATOM 261 C4' DA B 1 -3.965 -8.669 4.524 1.00 0.00 C +ATOM 262 H4' DA B 1 -3.663 -8.230 5.533 1.00 0.00 H +ATOM 263 O4' DA B 1 -2.922 -9.308 3.803 1.00 0.00 O +ATOM 264 C1' DA B 1 -2.467 -8.486 2.767 1.00 0.00 C +ATOM 265 H1' DA B 1 -1.770 -7.826 3.237 1.00 0.00 H +ATOM 266 N9 DA B 1 -1.852 -9.126 1.553 1.00 0.00 N +ATOM 267 C8 DA B 1 -2.338 -9.191 0.288 1.00 0.00 C +ATOM 268 H8 DA B 1 -3.369 -8.925 -0.081 1.00 0.00 H +ATOM 269 N7 DA B 1 -1.478 -9.640 -0.600 1.00 0.00 N +ATOM 270 C5 DA B 1 -0.339 -9.957 0.160 1.00 0.00 C +ATOM 271 C6 DA B 1 1.047 -10.231 -0.087 1.00 0.00 C +ATOM 272 N6 DA B 1 1.674 -10.113 -1.209 1.00 0.00 N +ATOM 273 H61 DA B 1 2.673 -10.093 -1.146 1.00 0.00 H +ATOM 274 H62 DA B 1 1.370 -9.313 -1.731 1.00 0.00 H +ATOM 275 N1 DA B 1 1.874 -10.498 0.903 1.00 0.00 N +ATOM 276 C2 DA B 1 1.509 -10.169 2.123 1.00 0.00 C +ATOM 277 H2 DA B 1 2.252 -10.389 2.892 1.00 0.00 H +ATOM 278 N3 DA B 1 0.296 -9.850 2.547 1.00 0.00 N +ATOM 279 C4 DA B 1 -0.590 -9.679 1.516 1.00 0.00 C +ATOM 280 C3' DA B 1 -4.344 -7.447 3.655 1.00 0.00 C +ATOM 281 H3' DA B 1 -5.419 -7.394 3.527 1.00 0.00 H +ATOM 282 C2' DA B 1 -3.711 -7.660 2.284 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.365 -8.291 1.664 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.407 -6.742 1.846 1.00 0.00 H +ATOM 285 O3' DA B 1 -3.805 -6.219 4.230 1.00 0.00 O +ATOM 286 P DA B 2 -4.781 -5.027 4.483 1.00 0.00 P +ATOM 287 OP1 DA B 2 -4.007 -3.997 5.179 1.00 0.00 O +ATOM 288 OP2 DA B 2 -5.965 -5.631 5.099 1.00 0.00 O +ATOM 289 O5' DA B 2 -5.235 -4.477 3.023 1.00 0.00 O +ATOM 290 C5' DA B 2 -4.262 -3.826 2.241 1.00 0.00 C +ATOM 291 H5' DA B 2 -3.596 -4.599 1.819 1.00 0.00 H +ATOM 292 H5'' DA B 2 -3.684 -3.142 2.906 1.00 0.00 H +ATOM 293 C4' DA B 2 -4.771 -2.924 1.048 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.243 -3.490 0.249 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.707 -1.946 1.489 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.228 -0.639 1.170 1.00 0.00 C +ATOM 297 H1' DA B 2 -5.996 -0.124 0.538 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.853 0.093 2.463 1.00 0.00 N +ATOM 299 C8 DA B 2 -4.546 -0.447 3.704 1.00 0.00 C +ATOM 300 H8 DA B 2 -4.640 -1.483 3.922 1.00 0.00 H +ATOM 301 N7 DA B 2 -4.136 0.455 4.573 1.00 0.00 N +ATOM 302 C5 DA B 2 -3.975 1.612 3.778 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.155 2.744 3.908 1.00 0.00 C +ATOM 304 N6 DA B 2 -2.360 2.970 4.917 1.00 0.00 N +ATOM 305 H61 DA B 2 -1.714 3.758 4.775 1.00 0.00 H +ATOM 306 H62 DA B 2 -2.070 2.095 5.392 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.216 3.768 3.029 1.00 0.00 N +ATOM 308 C2 DA B 2 -3.830 3.485 1.893 1.00 0.00 C +ATOM 309 H2 DA B 2 -3.852 4.284 1.182 1.00 0.00 H +ATOM 310 N3 DA B 2 -4.324 2.301 1.516 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.410 1.341 2.507 1.00 0.00 C +ATOM 312 C3' DA B 2 -3.568 -2.243 0.434 1.00 0.00 C +ATOM 313 H3' DA B 2 -2.678 -2.316 1.076 1.00 0.00 H +ATOM 314 C2' DA B 2 -3.954 -0.749 0.342 1.00 0.00 C +ATOM 315 H2' DA B 2 -3.255 -0.093 0.744 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.152 -0.552 -0.708 1.00 0.00 H +ATOM 317 O3' DA B 2 -3.195 -3.050 -0.670 1.00 0.00 O +ATOM 318 P DA B 3 -3.374 -2.620 -2.311 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.800 -2.226 -2.510 1.00 0.00 O +ATOM 320 OP2 DA B 3 -2.778 -3.633 -3.149 1.00 0.00 O +ATOM 321 O5' DA B 3 -2.426 -1.312 -2.458 1.00 0.00 O +ATOM 322 C5' DA B 3 -1.034 -1.264 -2.639 1.00 0.00 C +ATOM 323 H5' DA B 3 -0.549 -1.869 -1.872 1.00 0.00 H +ATOM 324 H5'' DA B 3 -0.757 -1.712 -3.613 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.419 0.133 -2.508 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.735 0.699 -3.325 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.881 0.776 -1.318 1.00 0.00 O +ATOM 328 C1' DA B 3 0.235 1.016 -0.405 1.00 0.00 C +ATOM 329 H1' DA B 3 0.509 2.070 -0.347 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.212 0.482 0.921 1.00 0.00 N +ATOM 331 C8 DA B 3 -1.016 1.198 1.689 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.272 2.246 1.470 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.453 0.644 2.783 1.00 0.00 N +ATOM 334 C5 DA B 3 -1.060 -0.651 2.595 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.240 -1.858 3.263 1.00 0.00 C +ATOM 336 N6 DA B 3 -2.050 -1.878 4.360 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.440 -2.767 4.685 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.445 -0.990 4.644 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.609 -3.027 2.911 1.00 0.00 N +ATOM 340 C2 DA B 3 0.123 -2.977 1.795 1.00 0.00 C +ATOM 341 H2 DA B 3 0.615 -3.841 1.453 1.00 0.00 H +ATOM 342 N3 DA B 3 0.253 -1.938 0.981 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.333 -0.776 1.488 1.00 0.00 C +ATOM 344 C3' DA B 3 1.139 0.180 -2.551 1.00 0.00 C +ATOM 345 H3' DA B 3 1.555 -0.755 -2.896 1.00 0.00 H +ATOM 346 C2' DA B 3 1.413 0.266 -1.011 1.00 0.00 C +ATOM 347 H2' DA B 3 1.458 -0.768 -0.774 1.00 0.00 H +ATOM 348 H2'' DA B 3 2.320 0.813 -0.816 1.00 0.00 H +ATOM 349 O3' DA B 3 1.633 1.341 -3.267 1.00 0.00 O +ATOM 350 HO3' DA B 3 0.986 1.455 -4.004 1.00 0.00 H TER 351 DA B 3 -ATOM 352 HO5' DC C 1 2.412 5.122 -0.446 1.00 0.00 H -ATOM 353 O5' DC C 1 2.413 4.650 0.356 1.00 0.00 O -ATOM 354 C5' DC C 1 3.836 4.524 0.651 1.00 0.00 C -ATOM 355 H5' DC C 1 4.108 4.181 1.684 1.00 0.00 H -ATOM 356 H5'' DC C 1 4.266 5.446 0.533 1.00 0.00 H -ATOM 357 C4' DC C 1 4.433 3.575 -0.347 1.00 0.00 C -ATOM 358 H4' DC C 1 5.527 3.613 -0.202 1.00 0.00 H -ATOM 359 O4' DC C 1 3.829 2.329 -0.248 1.00 0.00 O -ATOM 360 C1' DC C 1 3.569 1.782 -1.575 1.00 0.00 C -ATOM 361 H1' DC C 1 4.512 1.533 -1.973 1.00 0.00 H -ATOM 362 N1 DC C 1 2.628 0.655 -1.563 1.00 0.00 N -ATOM 363 C6 DC C 1 2.186 0.164 -0.345 1.00 0.00 C -ATOM 364 H6 DC C 1 2.512 0.550 0.691 1.00 0.00 H -ATOM 365 C5 DC C 1 1.470 -0.983 -0.346 1.00 0.00 C -ATOM 366 H5 DC C 1 1.180 -1.275 0.635 1.00 0.00 H -ATOM 367 C4 DC C 1 1.239 -1.607 -1.534 1.00 0.00 C -ATOM 368 N4 DC C 1 0.332 -2.588 -1.551 1.00 0.00 N -ATOM 369 H41 DC C 1 -0.117 -2.750 -2.469 1.00 0.00 H -ATOM 370 H42 DC C 1 -0.191 -2.847 -0.722 1.00 0.00 H -ATOM 371 N3 DC C 1 1.680 -1.229 -2.718 1.00 0.00 N -ATOM 372 C2 DC C 1 2.433 -0.112 -2.780 1.00 0.00 C -ATOM 373 O2 DC C 1 2.996 0.100 -3.872 1.00 0.00 O -ATOM 374 C3' DC C 1 4.237 4.036 -1.817 1.00 0.00 C -ATOM 375 H3' DC C 1 3.818 4.999 -1.971 1.00 0.00 H -ATOM 376 C2' DC C 1 3.184 3.116 -2.326 1.00 0.00 C -ATOM 377 H2' DC C 1 2.168 3.309 -1.986 1.00 0.00 H -ATOM 378 H2'' DC C 1 3.194 2.921 -3.349 1.00 0.00 H -ATOM 379 O3' DC C 1 5.351 3.857 -2.565 1.00 0.00 O -ATOM 380 P DC C 2 6.433 4.952 -2.876 1.00 0.00 P -ATOM 381 OP1 DC C 2 7.602 4.216 -3.465 1.00 0.00 O -ATOM 382 OP2 DC C 2 6.675 5.894 -1.739 1.00 0.00 O -ATOM 383 O5' DC C 2 5.815 5.839 -4.076 1.00 0.00 O -ATOM 384 C5' DC C 2 5.209 7.124 -3.857 1.00 0.00 C -ATOM 385 H5' DC C 2 5.894 7.863 -3.500 1.00 0.00 H -ATOM 386 H5'' DC C 2 4.486 7.127 -3.069 1.00 0.00 H -ATOM 387 C4' DC C 2 4.567 7.662 -5.163 1.00 0.00 C -ATOM 388 H4' DC C 2 5.042 7.088 -5.926 1.00 0.00 H -ATOM 389 O4' DC C 2 3.162 7.398 -5.273 1.00 0.00 O -ATOM 390 C1' DC C 2 2.450 8.504 -4.730 1.00 0.00 C -ATOM 391 H1' DC C 2 1.807 8.971 -5.392 1.00 0.00 H -ATOM 392 N1 DC C 2 1.583 8.043 -3.580 1.00 0.00 N -ATOM 393 C6 DC C 2 1.668 6.776 -3.116 1.00 0.00 C -ATOM 394 H6 DC C 2 2.461 6.157 -3.483 1.00 0.00 H -ATOM 395 C5 DC C 2 0.855 6.287 -2.169 1.00 0.00 C -ATOM 396 H5 DC C 2 1.044 5.361 -1.696 1.00 0.00 H -ATOM 397 C4 DC C 2 -0.129 7.199 -1.649 1.00 0.00 C -ATOM 398 N4 DC C 2 -0.849 6.951 -0.608 1.00 0.00 N -ATOM 399 H41 DC C 2 -0.550 6.187 -0.023 1.00 0.00 H -ATOM 400 H42 DC C 2 -1.494 7.611 -0.183 1.00 0.00 H -ATOM 401 N3 DC C 2 -0.288 8.419 -2.115 1.00 0.00 N -ATOM 402 C2 DC C 2 0.565 8.912 -3.030 1.00 0.00 C -ATOM 403 O2 DC C 2 0.484 10.066 -3.379 1.00 0.00 O -ATOM 404 C3' DC C 2 4.727 9.251 -5.165 1.00 0.00 C -ATOM 405 H3' DC C 2 5.644 9.493 -4.536 1.00 0.00 H -ATOM 406 C2' DC C 2 3.457 9.561 -4.339 1.00 0.00 C -ATOM 407 H2' DC C 2 3.646 9.443 -3.251 1.00 0.00 H -ATOM 408 H2'' DC C 2 3.052 10.515 -4.444 1.00 0.00 H -ATOM 409 O3' DC C 2 4.706 9.873 -6.455 1.00 0.00 O -ATOM 410 P DC C 3 6.183 10.137 -7.185 1.00 0.00 P -ATOM 411 OP1 DC C 3 7.089 10.739 -6.146 1.00 0.00 O -ATOM 412 OP2 DC C 3 6.034 10.997 -8.390 1.00 0.00 O -ATOM 413 O5' DC C 3 6.712 8.641 -7.590 1.00 0.00 O -ATOM 414 C5' DC C 3 7.794 7.996 -6.864 1.00 0.00 C -ATOM 415 H5' DC C 3 8.715 8.502 -6.832 1.00 0.00 H -ATOM 416 H5'' DC C 3 7.402 7.941 -5.812 1.00 0.00 H -ATOM 417 C4' DC C 3 7.988 6.556 -7.298 1.00 0.00 C -ATOM 418 H4' DC C 3 8.817 6.069 -6.784 1.00 0.00 H -ATOM 419 O4' DC C 3 6.887 5.707 -6.979 1.00 0.00 O -ATOM 420 C1' DC C 3 7.058 4.536 -7.760 1.00 0.00 C -ATOM 421 H1' DC C 3 7.966 4.081 -7.379 1.00 0.00 H -ATOM 422 N1 DC C 3 5.839 3.662 -7.407 1.00 0.00 N -ATOM 423 C6 DC C 3 5.722 3.228 -6.131 1.00 0.00 C -ATOM 424 H6 DC C 3 6.418 3.549 -5.391 1.00 0.00 H -ATOM 425 C5 DC C 3 4.829 2.246 -5.801 1.00 0.00 C -ATOM 426 H5 DC C 3 4.643 1.807 -4.774 1.00 0.00 H -ATOM 427 C4 DC C 3 4.020 1.732 -6.813 1.00 0.00 C -ATOM 428 N4 DC C 3 3.194 0.779 -6.519 1.00 0.00 N -ATOM 429 H41 DC C 3 3.014 0.506 -5.615 1.00 0.00 H -ATOM 430 H42 DC C 3 2.611 0.367 -7.261 1.00 0.00 H -ATOM 431 N3 DC C 3 4.113 2.088 -8.044 1.00 0.00 N -ATOM 432 C2 DC C 3 5.046 3.015 -8.406 1.00 0.00 C -ATOM 433 O2 DC C 3 5.223 3.193 -9.607 1.00 0.00 O -ATOM 434 C3' DC C 3 8.162 6.377 -8.843 1.00 0.00 C -ATOM 435 H3' DC C 3 7.626 7.235 -9.289 1.00 0.00 H -ATOM 436 C2' DC C 3 7.351 5.148 -9.110 1.00 0.00 C -ATOM 437 H2' DC C 3 6.398 5.373 -9.708 1.00 0.00 H -ATOM 438 H2'' DC C 3 8.012 4.477 -9.735 1.00 0.00 H -ATOM 439 O3' DC C 3 9.479 6.285 -9.210 1.00 0.00 O -ATOM 440 HO3' DC C 3 9.958 5.670 -8.650 1.00 0.00 H +ATOM 352 HO5' DC C 1 2.968 -1.936 -2.576 1.00 0.00 H +ATOM 353 O5' DC C 1 3.523 -2.304 -3.298 1.00 0.00 O +ATOM 354 C5' DC C 1 2.789 -2.482 -4.475 1.00 0.00 C +ATOM 355 H5' DC C 1 3.389 -2.814 -5.306 1.00 0.00 H +ATOM 356 H5'' DC C 1 2.386 -1.473 -4.763 1.00 0.00 H +ATOM 357 C4' DC C 1 1.657 -3.412 -4.250 1.00 0.00 C +ATOM 358 H4' DC C 1 1.089 -3.096 -3.420 1.00 0.00 H +ATOM 359 O4' DC C 1 2.063 -4.728 -3.999 1.00 0.00 O +ATOM 360 C1' DC C 1 0.890 -5.576 -4.239 1.00 0.00 C +ATOM 361 H1' DC C 1 1.237 -6.518 -4.657 1.00 0.00 H +ATOM 362 N1 DC C 1 0.378 -5.833 -2.834 1.00 0.00 N +ATOM 363 C6 DC C 1 -0.279 -4.815 -2.090 1.00 0.00 C +ATOM 364 H6 DC C 1 -0.542 -3.888 -2.550 1.00 0.00 H +ATOM 365 C5 DC C 1 -0.594 -5.076 -0.778 1.00 0.00 C +ATOM 366 H5 DC C 1 -1.215 -4.346 -0.261 1.00 0.00 H +ATOM 367 C4 DC C 1 -0.215 -6.275 -0.276 1.00 0.00 C +ATOM 368 N4 DC C 1 -0.217 -6.387 1.015 1.00 0.00 N +ATOM 369 H41 DC C 1 0.320 -7.176 1.404 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.677 -5.646 1.574 1.00 0.00 H +ATOM 371 N3 DC C 1 0.339 -7.205 -0.920 1.00 0.00 N +ATOM 372 C2 DC C 1 0.719 -7.013 -2.224 1.00 0.00 C +ATOM 373 O2 DC C 1 1.193 -7.944 -2.826 1.00 0.00 O +ATOM 374 C3' DC C 1 0.738 -3.502 -5.469 1.00 0.00 C +ATOM 375 H3' DC C 1 0.007 -2.674 -5.418 1.00 0.00 H +ATOM 376 C2' DC C 1 0.022 -4.809 -5.205 1.00 0.00 C +ATOM 377 H2' DC C 1 -0.892 -4.717 -4.619 1.00 0.00 H +ATOM 378 H2'' DC C 1 -0.140 -5.276 -6.146 1.00 0.00 H +ATOM 379 O3' DC C 1 1.482 -3.551 -6.701 1.00 0.00 O +ATOM 380 P DC C 2 0.851 -2.808 -8.003 1.00 0.00 P +ATOM 381 OP1 DC C 2 -0.406 -3.496 -8.450 1.00 0.00 O +ATOM 382 OP2 DC C 2 1.919 -2.629 -9.037 1.00 0.00 O +ATOM 383 O5' DC C 2 0.479 -1.300 -7.420 1.00 0.00 O +ATOM 384 C5' DC C 2 -0.494 -0.523 -7.985 1.00 0.00 C +ATOM 385 H5' DC C 2 -0.546 -0.777 -9.015 1.00 0.00 H +ATOM 386 H5'' DC C 2 -0.184 0.523 -7.910 1.00 0.00 H +ATOM 387 C4' DC C 2 -1.852 -0.666 -7.292 1.00 0.00 C +ATOM 388 H4' DC C 2 -2.284 -1.701 -7.335 1.00 0.00 H +ATOM 389 O4' DC C 2 -1.758 -0.249 -5.903 1.00 0.00 O +ATOM 390 C1' DC C 2 -3.107 0.010 -5.474 1.00 0.00 C +ATOM 391 H1' DC C 2 -3.491 -0.902 -4.975 1.00 0.00 H +ATOM 392 N1 DC C 2 -3.226 1.194 -4.454 1.00 0.00 N +ATOM 393 C6 DC C 2 -3.930 0.955 -3.286 1.00 0.00 C +ATOM 394 H6 DC C 2 -4.515 -0.013 -3.281 1.00 0.00 H +ATOM 395 C5 DC C 2 -3.861 1.763 -2.237 1.00 0.00 C +ATOM 396 H5 DC C 2 -4.410 1.554 -1.277 1.00 0.00 H +ATOM 397 C4 DC C 2 -2.833 2.706 -2.305 1.00 0.00 C +ATOM 398 N4 DC C 2 -2.757 3.471 -1.247 1.00 0.00 N +ATOM 399 H41 DC C 2 -2.051 4.206 -1.062 1.00 0.00 H +ATOM 400 H42 DC C 2 -3.471 3.253 -0.597 1.00 0.00 H +ATOM 401 N3 DC C 2 -2.144 3.095 -3.361 1.00 0.00 N +ATOM 402 C2 DC C 2 -2.389 2.367 -4.468 1.00 0.00 C +ATOM 403 O2 DC C 2 -1.870 2.810 -5.523 1.00 0.00 O +ATOM 404 C3' DC C 2 -2.815 0.403 -7.815 1.00 0.00 C +ATOM 405 H3' DC C 2 -2.281 1.364 -7.828 1.00 0.00 H +ATOM 406 C2' DC C 2 -3.852 0.320 -6.765 1.00 0.00 C +ATOM 407 H2' DC C 2 -4.394 1.271 -6.805 1.00 0.00 H +ATOM 408 H2'' DC C 2 -4.511 -0.525 -6.974 1.00 0.00 H +ATOM 409 O3' DC C 2 -3.392 0.193 -9.084 1.00 0.00 O +ATOM 410 P DC C 3 -3.980 1.419 -9.966 1.00 0.00 P +ATOM 411 OP1 DC C 3 -4.545 2.464 -9.085 1.00 0.00 O +ATOM 412 OP2 DC C 3 -4.861 0.851 -11.025 1.00 0.00 O +ATOM 413 O5' DC C 3 -2.672 2.147 -10.678 1.00 0.00 O +ATOM 414 C5' DC C 3 -2.493 3.524 -10.737 1.00 0.00 C +ATOM 415 H5' DC C 3 -1.582 3.591 -11.456 1.00 0.00 H +ATOM 416 H5'' DC C 3 -3.429 4.073 -11.039 1.00 0.00 H +ATOM 417 C4' DC C 3 -1.837 4.090 -9.486 1.00 0.00 C +ATOM 418 H4' DC C 3 -2.528 4.361 -8.689 1.00 0.00 H +ATOM 419 O4' DC C 3 -0.883 3.215 -8.890 1.00 0.00 O +ATOM 420 C1' DC C 3 -0.008 3.973 -8.105 1.00 0.00 C +ATOM 421 H1' DC C 3 -0.485 4.079 -7.154 1.00 0.00 H +ATOM 422 N1 DC C 3 1.242 3.218 -7.931 1.00 0.00 N +ATOM 423 C6 DC C 3 1.342 2.539 -6.707 1.00 0.00 C +ATOM 424 H6 DC C 3 0.785 2.888 -5.850 1.00 0.00 H +ATOM 425 C5 DC C 3 2.119 1.457 -6.659 1.00 0.00 C +ATOM 426 H5 DC C 3 2.194 0.905 -5.701 1.00 0.00 H +ATOM 427 C4 DC C 3 2.761 1.043 -7.835 1.00 0.00 C +ATOM 428 N4 DC C 3 3.427 -0.031 -7.766 1.00 0.00 N +ATOM 429 H41 DC C 3 3.933 -0.403 -8.513 1.00 0.00 H +ATOM 430 H42 DC C 3 3.185 -0.589 -7.039 1.00 0.00 H +ATOM 431 N3 DC C 3 2.808 1.746 -8.964 1.00 0.00 N +ATOM 432 C2 DC C 3 2.068 2.887 -9.023 1.00 0.00 C +ATOM 433 O2 DC C 3 2.111 3.535 -10.056 1.00 0.00 O +ATOM 434 C3' DC C 3 -0.910 5.339 -9.834 1.00 0.00 C +ATOM 435 H3' DC C 3 -0.338 5.136 -10.753 1.00 0.00 H +ATOM 436 C2' DC C 3 0.047 5.413 -8.628 1.00 0.00 C +ATOM 437 H2' DC C 3 0.979 5.654 -8.928 1.00 0.00 H +ATOM 438 H2'' DC C 3 -0.371 6.047 -7.828 1.00 0.00 H +ATOM 439 O3' DC C 3 -1.603 6.613 -9.932 1.00 0.00 O +ATOM 440 HO3' DC C 3 -2.186 6.587 -10.693 1.00 0.00 H TER 441 DC C 3 -ATOM 442 HO5' DG D 1 -0.268 -4.581 9.038 1.00 0.00 H -ATOM 443 O5' DG D 1 0.300 -5.166 8.604 1.00 0.00 O -ATOM 444 C5' DG D 1 1.474 -4.516 8.405 1.00 0.00 C -ATOM 445 H5' DG D 1 2.252 -5.161 8.742 1.00 0.00 H -ATOM 446 H5'' DG D 1 1.437 -3.555 8.963 1.00 0.00 H -ATOM 447 C4' DG D 1 1.676 -4.166 6.885 1.00 0.00 C -ATOM 448 H4' DG D 1 2.756 -3.961 6.754 1.00 0.00 H -ATOM 449 O4' DG D 1 1.551 -5.431 6.261 1.00 0.00 O -ATOM 450 C1' DG D 1 0.594 -5.217 5.258 1.00 0.00 C -ATOM 451 H1' DG D 1 1.164 -4.979 4.432 1.00 0.00 H -ATOM 452 N9 DG D 1 -0.054 -6.498 5.026 1.00 0.00 N -ATOM 453 C8 DG D 1 -0.531 -7.374 5.974 1.00 0.00 C -ATOM 454 H8 DG D 1 -0.473 -7.026 7.035 1.00 0.00 H -ATOM 455 N7 DG D 1 -1.112 -8.472 5.450 1.00 0.00 N -ATOM 456 C5 DG D 1 -1.001 -8.207 4.083 1.00 0.00 C -ATOM 457 C6 DG D 1 -1.465 -8.847 2.903 1.00 0.00 C -ATOM 458 O6 DG D 1 -2.112 -9.914 2.784 1.00 0.00 O -ATOM 459 N1 DG D 1 -1.002 -8.294 1.688 1.00 0.00 N -ATOM 460 H1 DG D 1 -1.103 -8.812 0.793 1.00 0.00 H -ATOM 461 C2 DG D 1 -0.379 -7.101 1.569 1.00 0.00 C -ATOM 462 N2 DG D 1 0.053 -6.668 0.435 1.00 0.00 N -ATOM 463 H21 DG D 1 0.479 -5.767 0.421 1.00 0.00 H -ATOM 464 H22 DG D 1 -0.117 -7.368 -0.337 1.00 0.00 H -ATOM 465 N3 DG D 1 -0.090 -6.388 2.637 1.00 0.00 N -ATOM 466 C4 DG D 1 -0.364 -7.006 3.827 1.00 0.00 C -ATOM 467 C3' DG D 1 0.732 -3.206 6.197 1.00 0.00 C -ATOM 468 H3' DG D 1 0.237 -2.495 6.897 1.00 0.00 H -ATOM 469 C2' DG D 1 -0.370 -4.144 5.678 1.00 0.00 C -ATOM 470 H2' DG D 1 -1.056 -4.557 6.484 1.00 0.00 H -ATOM 471 H2'' DG D 1 -0.974 -3.682 4.945 1.00 0.00 H -ATOM 472 O3' DG D 1 1.407 -2.402 5.181 1.00 0.00 O -ATOM 473 P DG D 2 2.629 -1.292 5.363 1.00 0.00 P -ATOM 474 OP1 DG D 2 3.263 -1.330 4.022 1.00 0.00 O -ATOM 475 OP2 DG D 2 3.429 -1.788 6.492 1.00 0.00 O -ATOM 476 O5' DG D 2 2.040 0.225 5.671 1.00 0.00 O -ATOM 477 C5' DG D 2 1.618 1.162 4.651 1.00 0.00 C -ATOM 478 H5' DG D 2 0.859 0.869 3.956 1.00 0.00 H -ATOM 479 H5'' DG D 2 2.461 1.554 4.039 1.00 0.00 H -ATOM 480 C4' DG D 2 0.995 2.338 5.434 1.00 0.00 C -ATOM 481 H4' DG D 2 0.491 2.997 4.684 1.00 0.00 H -ATOM 482 O4' DG D 2 -0.093 1.810 6.138 1.00 0.00 O -ATOM 483 C1' DG D 2 0.141 2.101 7.546 1.00 0.00 C -ATOM 484 H1' DG D 2 -0.740 2.499 8.046 1.00 0.00 H -ATOM 485 N9 DG D 2 0.391 0.864 8.272 1.00 0.00 N -ATOM 486 C8 DG D 2 -0.556 0.031 8.722 1.00 0.00 C -ATOM 487 H8 DG D 2 -1.602 0.297 8.465 1.00 0.00 H -ATOM 488 N7 DG D 2 -0.134 -0.944 9.519 1.00 0.00 N -ATOM 489 C5 DG D 2 1.233 -0.778 9.467 1.00 0.00 C -ATOM 490 C6 DG D 2 2.317 -1.514 10.078 1.00 0.00 C -ATOM 491 O6 DG D 2 2.274 -2.413 10.904 1.00 0.00 O -ATOM 492 N1 DG D 2 3.518 -1.180 9.512 1.00 0.00 N -ATOM 493 H1 DG D 2 4.228 -1.830 9.674 1.00 0.00 H -ATOM 494 C2 DG D 2 3.758 0.004 8.856 1.00 0.00 C -ATOM 495 N2 DG D 2 4.985 0.400 8.656 1.00 0.00 N -ATOM 496 H21 DG D 2 5.710 -0.202 8.250 1.00 0.00 H -ATOM 497 H22 DG D 2 4.835 1.380 8.249 1.00 0.00 H -ATOM 498 N3 DG D 2 2.852 0.901 8.549 1.00 0.00 N -ATOM 499 C4 DG D 2 1.596 0.379 8.732 1.00 0.00 C -ATOM 500 C3' DG D 2 1.834 3.205 6.421 1.00 0.00 C -ATOM 501 H3' DG D 2 2.781 2.720 6.760 1.00 0.00 H -ATOM 502 C2' DG D 2 1.049 3.234 7.697 1.00 0.00 C -ATOM 503 H2' DG D 2 1.686 3.301 8.586 1.00 0.00 H -ATOM 504 H2'' DG D 2 0.488 4.196 7.596 1.00 0.00 H -ATOM 505 O3' DG D 2 2.182 4.529 5.930 1.00 0.00 O -ATOM 506 P DG D 3 2.985 5.579 6.894 1.00 0.00 P -ATOM 507 OP1 DG D 3 4.187 5.028 7.617 1.00 0.00 O -ATOM 508 OP2 DG D 3 2.011 6.254 7.750 1.00 0.00 O -ATOM 509 O5' DG D 3 3.529 6.577 5.930 1.00 0.00 O -ATOM 510 C5' DG D 3 4.086 6.207 4.588 1.00 0.00 C -ATOM 511 H5' DG D 3 4.022 5.134 4.479 1.00 0.00 H -ATOM 512 H5'' DG D 3 3.424 6.642 3.815 1.00 0.00 H -ATOM 513 C4' DG D 3 5.512 6.830 4.495 1.00 0.00 C -ATOM 514 H4' DG D 3 5.490 7.850 4.824 1.00 0.00 H -ATOM 515 O4' DG D 3 6.289 6.021 5.438 1.00 0.00 O -ATOM 516 C1' DG D 3 7.183 5.148 4.720 1.00 0.00 C -ATOM 517 H1' DG D 3 8.121 5.680 4.552 1.00 0.00 H -ATOM 518 N9 DG D 3 7.205 3.772 5.427 1.00 0.00 N -ATOM 519 C8 DG D 3 7.871 3.504 6.563 1.00 0.00 C -ATOM 520 H8 DG D 3 8.480 4.307 7.056 1.00 0.00 H -ATOM 521 N7 DG D 3 7.926 2.220 6.921 1.00 0.00 N -ATOM 522 C5 DG D 3 7.096 1.601 5.961 1.00 0.00 C -ATOM 523 C6 DG D 3 6.583 0.266 5.824 1.00 0.00 C -ATOM 524 O6 DG D 3 6.690 -0.614 6.642 1.00 0.00 O -ATOM 525 N1 DG D 3 5.743 0.046 4.740 1.00 0.00 N -ATOM 526 H1 DG D 3 5.324 -0.865 4.675 1.00 0.00 H -ATOM 527 C2 DG D 3 5.457 1.018 3.846 1.00 0.00 C -ATOM 528 N2 DG D 3 4.797 0.644 2.853 1.00 0.00 N -ATOM 529 H21 DG D 3 4.275 -0.161 3.099 1.00 0.00 H -ATOM 530 H22 DG D 3 4.629 1.279 2.100 1.00 0.00 H -ATOM 531 N3 DG D 3 5.893 2.244 3.904 1.00 0.00 N -ATOM 532 C4 DG D 3 6.614 2.550 5.036 1.00 0.00 C -ATOM 533 C3' DG D 3 6.253 6.633 3.148 1.00 0.00 C -ATOM 534 H3' DG D 3 5.645 6.790 2.242 1.00 0.00 H -ATOM 535 C2' DG D 3 6.610 5.155 3.314 1.00 0.00 C -ATOM 536 H2' DG D 3 5.732 4.520 3.226 1.00 0.00 H -ATOM 537 H2'' DG D 3 7.313 5.038 2.490 1.00 0.00 H -ATOM 538 O3' DG D 3 7.436 7.467 3.110 1.00 0.00 O -ATOM 539 HO3' DG D 3 7.159 8.282 2.727 1.00 0.00 H +ATOM 442 HO5' DG D 1 2.335 -6.777 8.616 1.00 0.00 H +ATOM 443 O5' DG D 1 1.828 -6.921 7.798 1.00 0.00 O +ATOM 444 C5' DG D 1 1.113 -5.761 7.397 1.00 0.00 C +ATOM 445 H5' DG D 1 0.615 -5.339 8.254 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.454 -5.910 6.576 1.00 0.00 H +ATOM 447 C4' DG D 1 2.117 -4.658 7.000 1.00 0.00 C +ATOM 448 H4' DG D 1 2.791 -4.374 7.822 1.00 0.00 H +ATOM 449 O4' DG D 1 2.901 -5.002 5.935 1.00 0.00 O +ATOM 450 C1' DG D 1 2.583 -4.327 4.722 1.00 0.00 C +ATOM 451 H1' DG D 1 3.316 -3.559 4.481 1.00 0.00 H +ATOM 452 N9 DG D 1 2.497 -5.354 3.678 1.00 0.00 N +ATOM 453 C8 DG D 1 2.231 -6.680 3.787 1.00 0.00 C +ATOM 454 H8 DG D 1 2.032 -6.981 4.800 1.00 0.00 H +ATOM 455 N7 DG D 1 2.645 -7.338 2.719 1.00 0.00 N +ATOM 456 C5 DG D 1 2.989 -6.310 1.813 1.00 0.00 C +ATOM 457 C6 DG D 1 3.526 -6.282 0.462 1.00 0.00 C +ATOM 458 O6 DG D 1 3.865 -7.216 -0.262 1.00 0.00 O +ATOM 459 N1 DG D 1 3.635 -5.010 -0.114 1.00 0.00 N +ATOM 460 H1 DG D 1 3.662 -4.912 -1.073 1.00 0.00 H +ATOM 461 C2 DG D 1 3.278 -3.868 0.537 1.00 0.00 C +ATOM 462 N2 DG D 1 3.376 -2.746 -0.084 1.00 0.00 N +ATOM 463 H21 DG D 1 3.137 -2.749 -1.090 1.00 0.00 H +ATOM 464 H22 DG D 1 3.174 -1.947 0.450 1.00 0.00 H +ATOM 465 N3 DG D 1 3.093 -3.853 1.875 1.00 0.00 N +ATOM 466 C4 DG D 1 2.863 -5.105 2.407 1.00 0.00 C +ATOM 467 C3' DG D 1 1.401 -3.397 6.609 1.00 0.00 C +ATOM 468 H3' DG D 1 0.419 -3.308 7.044 1.00 0.00 H +ATOM 469 C2' DG D 1 1.232 -3.637 5.112 1.00 0.00 C +ATOM 470 H2' DG D 1 0.403 -4.316 4.931 1.00 0.00 H +ATOM 471 H2'' DG D 1 1.220 -2.694 4.539 1.00 0.00 H +ATOM 472 O3' DG D 1 2.295 -2.256 6.949 1.00 0.00 O +ATOM 473 P DG D 2 2.382 -1.648 8.432 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.802 -1.581 8.791 1.00 0.00 O +ATOM 475 OP2 DG D 2 1.417 -2.372 9.328 1.00 0.00 O +ATOM 476 O5' DG D 2 1.933 -0.099 8.359 1.00 0.00 O +ATOM 477 C5' DG D 2 0.900 0.429 7.513 1.00 0.00 C +ATOM 478 H5' DG D 2 -0.054 0.683 8.115 1.00 0.00 H +ATOM 479 H5'' DG D 2 0.663 -0.287 6.734 1.00 0.00 H +ATOM 480 C4' DG D 2 1.398 1.682 6.902 1.00 0.00 C +ATOM 481 H4' DG D 2 2.458 1.532 6.781 1.00 0.00 H +ATOM 482 O4' DG D 2 0.709 1.958 5.642 1.00 0.00 O +ATOM 483 C1' DG D 2 1.256 3.218 5.305 1.00 0.00 C +ATOM 484 H1' DG D 2 2.337 3.135 5.246 1.00 0.00 H +ATOM 485 N9 DG D 2 0.813 3.643 3.958 1.00 0.00 N +ATOM 486 C8 DG D 2 1.225 3.032 2.827 1.00 0.00 C +ATOM 487 H8 DG D 2 1.750 2.065 2.819 1.00 0.00 H +ATOM 488 N7 DG D 2 0.845 3.484 1.678 1.00 0.00 N +ATOM 489 C5 DG D 2 0.001 4.535 2.125 1.00 0.00 C +ATOM 490 C6 DG D 2 -0.783 5.440 1.395 1.00 0.00 C +ATOM 491 O6 DG D 2 -0.898 5.523 0.189 1.00 0.00 O +ATOM 492 N1 DG D 2 -1.476 6.390 2.102 1.00 0.00 N +ATOM 493 H1 DG D 2 -2.149 6.998 1.616 1.00 0.00 H +ATOM 494 C2 DG D 2 -1.401 6.389 3.481 1.00 0.00 C +ATOM 495 N2 DG D 2 -2.330 6.945 4.050 1.00 0.00 N +ATOM 496 H21 DG D 2 -2.464 6.525 4.906 1.00 0.00 H +ATOM 497 H22 DG D 2 -3.022 7.287 3.393 1.00 0.00 H +ATOM 498 N3 DG D 2 -0.792 5.498 4.271 1.00 0.00 N +ATOM 499 C4 DG D 2 -0.040 4.629 3.495 1.00 0.00 C +ATOM 500 C3' DG D 2 1.316 3.095 7.620 1.00 0.00 C +ATOM 501 H3' DG D 2 0.555 3.092 8.382 1.00 0.00 H +ATOM 502 C2' DG D 2 0.946 4.040 6.488 1.00 0.00 C +ATOM 503 H2' DG D 2 -0.124 4.323 6.532 1.00 0.00 H +ATOM 504 H2'' DG D 2 1.474 4.980 6.542 1.00 0.00 H +ATOM 505 O3' DG D 2 2.496 3.486 8.263 1.00 0.00 O +ATOM 506 P DG D 3 2.923 4.974 8.899 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.030 4.711 9.898 1.00 0.00 O +ATOM 508 OP2 DG D 3 1.651 5.678 9.219 1.00 0.00 O +ATOM 509 O5' DG D 3 3.697 5.685 7.671 1.00 0.00 O +ATOM 510 C5' DG D 3 4.589 4.882 6.853 1.00 0.00 C +ATOM 511 H5' DG D 3 5.215 4.202 7.455 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.959 4.252 6.280 1.00 0.00 H +ATOM 513 C4' DG D 3 5.333 5.632 5.851 1.00 0.00 C +ATOM 514 H4' DG D 3 6.074 6.296 6.351 1.00 0.00 H +ATOM 515 O4' DG D 3 5.994 4.663 5.018 1.00 0.00 O +ATOM 516 C1' DG D 3 5.360 4.546 3.714 1.00 0.00 C +ATOM 517 H1' DG D 3 6.082 5.005 3.057 1.00 0.00 H +ATOM 518 N9 DG D 3 4.885 3.166 3.381 1.00 0.00 N +ATOM 519 C8 DG D 3 4.597 2.662 2.132 1.00 0.00 C +ATOM 520 H8 DG D 3 4.594 3.329 1.333 1.00 0.00 H +ATOM 521 N7 DG D 3 4.161 1.481 2.109 1.00 0.00 N +ATOM 522 C5 DG D 3 4.180 1.044 3.456 1.00 0.00 C +ATOM 523 C6 DG D 3 3.897 -0.246 4.067 1.00 0.00 C +ATOM 524 O6 DG D 3 3.568 -1.249 3.504 1.00 0.00 O +ATOM 525 N1 DG D 3 4.269 -0.336 5.385 1.00 0.00 N +ATOM 526 H1 DG D 3 3.944 -1.190 5.799 1.00 0.00 H +ATOM 527 C2 DG D 3 4.741 0.718 6.097 1.00 0.00 C +ATOM 528 N2 DG D 3 4.829 0.630 7.398 1.00 0.00 N +ATOM 529 H21 DG D 3 4.463 -0.182 7.884 1.00 0.00 H +ATOM 530 H22 DG D 3 4.856 1.468 7.928 1.00 0.00 H +ATOM 531 N3 DG D 3 4.938 1.921 5.557 1.00 0.00 N +ATOM 532 C4 DG D 3 4.677 2.051 4.198 1.00 0.00 C +ATOM 533 C3' DG D 3 4.506 6.443 4.893 1.00 0.00 C +ATOM 534 H3' DG D 3 3.711 6.887 5.388 1.00 0.00 H +ATOM 535 C2' DG D 3 4.163 5.497 3.759 1.00 0.00 C +ATOM 536 H2' DG D 3 3.275 4.902 3.914 1.00 0.00 H +ATOM 537 H2'' DG D 3 4.011 6.067 2.813 1.00 0.00 H +ATOM 538 O3' DG D 3 5.369 7.525 4.469 1.00 0.00 O +ATOM 539 HO3' DG D 3 5.980 7.084 3.851 1.00 0.00 H TER 540 DG D 3 -ATOM 541 HO5' DT E 1 0.486 -8.670 -0.857 1.00 0.00 H -ATOM 542 O5' DT E 1 0.104 -9.341 -1.482 1.00 0.00 O -ATOM 543 C5' DT E 1 -0.509 -8.595 -2.562 1.00 0.00 C -ATOM 544 H5' DT E 1 0.170 -7.768 -2.865 1.00 0.00 H -ATOM 545 H5'' DT E 1 -1.449 -8.169 -2.207 1.00 0.00 H -ATOM 546 C4' DT E 1 -0.735 -9.343 -3.908 1.00 0.00 C -ATOM 547 H4' DT E 1 -1.080 -10.288 -3.619 1.00 0.00 H -ATOM 548 O4' DT E 1 -1.672 -8.574 -4.772 1.00 0.00 O -ATOM 549 C1' DT E 1 -1.149 -8.676 -6.122 1.00 0.00 C -ATOM 550 H1' DT E 1 -1.339 -9.731 -6.389 1.00 0.00 H -ATOM 551 N1 DT E 1 -1.761 -7.674 -7.107 1.00 0.00 N -ATOM 552 C6 DT E 1 -1.234 -6.393 -7.347 1.00 0.00 C -ATOM 553 H6 DT E 1 -0.550 -5.942 -6.572 1.00 0.00 H -ATOM 554 C5 DT E 1 -1.708 -5.588 -8.318 1.00 0.00 C -ATOM 555 C7 DT E 1 -1.158 -4.163 -8.432 1.00 0.00 C -ATOM 556 H71 DT E 1 -0.942 -4.034 -9.479 1.00 0.00 H -ATOM 557 H72 DT E 1 -1.946 -3.426 -8.219 1.00 0.00 H -ATOM 558 H73 DT E 1 -0.310 -3.960 -7.751 1.00 0.00 H -ATOM 559 C4 DT E 1 -2.760 -6.065 -9.208 1.00 0.00 C -ATOM 560 O4 DT E 1 -3.153 -5.516 -10.196 1.00 0.00 O -ATOM 561 N3 DT E 1 -3.234 -7.364 -8.965 1.00 0.00 N -ATOM 562 H3 DT E 1 -4.125 -7.541 -9.372 1.00 0.00 H -ATOM 563 C2 DT E 1 -2.740 -8.192 -7.964 1.00 0.00 C -ATOM 564 O2 DT E 1 -3.246 -9.319 -7.828 1.00 0.00 O -ATOM 565 C3' DT E 1 0.609 -9.580 -4.696 1.00 0.00 C -ATOM 566 H3' DT E 1 1.507 -9.326 -4.166 1.00 0.00 H -ATOM 567 C2' DT E 1 0.353 -8.544 -5.837 1.00 0.00 C -ATOM 568 H2' DT E 1 0.580 -7.446 -5.568 1.00 0.00 H -ATOM 569 H2'' DT E 1 0.831 -8.786 -6.809 1.00 0.00 H -ATOM 570 O3' DT E 1 0.573 -10.897 -5.272 1.00 0.00 O -ATOM 571 P DT E 2 1.763 -11.694 -6.066 1.00 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1.963 1.00 0.00 C -HETATM 649 H8 DAN F 1 1.673 -3.631 2.772 1.00 0.00 H -HETATM 650 N7 DAN F 1 1.888 -4.175 0.712 1.00 0.00 N -HETATM 651 C5 DAN F 1 2.843 -5.018 0.133 1.00 0.00 C -HETATM 652 C6 DAN F 1 3.186 -5.377 -1.198 1.00 0.00 C -HETATM 653 N6 DAN F 1 2.564 -4.907 -2.247 1.00 0.00 N -HETATM 654 H61 DAN F 1 3.012 -5.028 -3.130 1.00 0.00 H -HETATM 655 H62 DAN F 1 1.704 -4.358 -2.078 1.00 0.00 H -HETATM 656 N1 DAN F 1 4.300 -6.073 -1.447 1.00 0.00 N -HETATM 657 C2 DAN F 1 5.083 -6.368 -0.392 1.00 0.00 C -HETATM 658 H2 DAN F 1 5.953 -6.935 -0.608 1.00 0.00 H -HETATM 659 N3 DAN F 1 4.995 -5.940 0.839 1.00 0.00 N -HETATM 660 C4 DAN F 1 3.854 -5.273 1.028 1.00 0.00 C -HETATM 661 C3' DAN F 1 5.987 -5.621 4.959 1.00 0.00 C -HETATM 662 H3' DAN F 1 6.804 -6.203 4.561 1.00 0.00 H -HETATM 663 C2' DAN F 1 4.682 -5.923 4.186 1.00 0.00 C -HETATM 664 H2' DAN F 1 4.859 -6.733 3.415 1.00 0.00 H -HETATM 665 H2'' DAN F 1 3.848 -6.162 4.904 1.00 0.00 H -HETATM 666 O3' DAN F 1 5.784 -5.842 6.361 1.00 0.00 O -HETATM 667 HO3' DAN F 1 6.557 -5.447 6.853 1.00 0.00 H +HETATM 637 HO5' DAN F 1 7.359 -7.741 12.044 1.00 0.00 H +HETATM 638 O5' DAN F 1 7.037 -6.912 12.413 1.00 0.00 O +HETATM 639 C5' DAN F 1 6.756 -6.060 11.306 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.689 -5.674 10.921 1.00 0.00 H +HETATM 641 H5'' DAN F 1 6.215 -5.232 11.723 1.00 0.00 H +HETATM 642 C4' DAN F 1 5.908 -6.647 10.197 1.00 0.00 C +HETATM 643 H4' DAN F 1 4.935 -7.020 10.627 1.00 0.00 H +HETATM 644 O4' DAN F 1 5.507 -5.663 9.240 1.00 0.00 O +HETATM 645 C1' DAN F 1 5.314 -6.283 7.943 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.373 -6.743 7.897 1.00 0.00 H +HETATM 647 N9 DAN F 1 5.606 -5.277 6.899 1.00 0.00 N +HETATM 648 C8 DAN F 1 5.525 -3.899 7.013 1.00 0.00 C +HETATM 649 H8 DAN F 1 5.402 -3.417 7.930 1.00 0.00 H +HETATM 650 N7 DAN F 1 5.778 -3.233 5.931 1.00 0.00 N +HETATM 651 C5 DAN F 1 5.910 -4.230 4.931 1.00 0.00 C +HETATM 652 C6 DAN F 1 5.969 -4.248 3.549 1.00 0.00 C +HETATM 653 N6 DAN F 1 5.722 -3.215 2.809 1.00 0.00 N +HETATM 654 H61 DAN F 1 5.263 -3.506 1.958 1.00 0.00 H +HETATM 655 H62 DAN F 1 5.228 -2.444 3.158 1.00 0.00 H +HETATM 656 N1 DAN F 1 5.979 -5.459 2.870 1.00 0.00 N +HETATM 657 C2 DAN F 1 5.942 -6.546 3.567 1.00 0.00 C +HETATM 658 H2 DAN F 1 6.091 -7.508 3.104 1.00 0.00 H +HETATM 659 N3 DAN F 1 5.821 -6.681 4.879 1.00 0.00 N +HETATM 660 C4 DAN F 1 5.808 -5.484 5.480 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.538 -7.763 9.377 1.00 0.00 C +HETATM 662 H3' DAN F 1 7.585 -7.855 9.658 1.00 0.00 H +HETATM 663 C2' DAN F 1 6.310 -7.433 7.915 1.00 0.00 C +HETATM 664 H2' DAN F 1 7.206 -7.160 7.393 1.00 0.00 H +HETATM 665 H2'' DAN F 1 5.949 -8.338 7.418 1.00 0.00 H +HETATM 666 O3' DAN F 1 5.922 -9.010 9.740 1.00 0.00 O +HETATM 667 HO3' DAN F 1 6.046 -9.644 8.997 1.00 0.00 H TER 668 DAN F 1 -HETATM 669 HO5' DCN G 1 13.569 10.838 2.214 1.00 0.00 H -HETATM 670 O5' DCN G 1 13.987 10.232 1.654 1.00 0.00 O -HETATM 671 C5' DCN G 1 13.004 9.472 0.906 1.00 0.00 C -HETATM 672 H5' DCN G 1 13.468 8.749 0.276 1.00 0.00 H -HETATM 673 H5'' DCN G 1 12.484 10.136 0.317 1.00 0.00 H -HETATM 674 C4' DCN G 1 12.000 8.728 1.761 1.00 0.00 C -HETATM 675 H4' DCN G 1 11.283 9.473 2.221 1.00 0.00 H -HETATM 676 O4' DCN G 1 11.187 8.013 0.835 1.00 0.00 O -HETATM 677 C1' DCN G 1 10.463 7.008 1.594 1.00 0.00 C -HETATM 678 H1' DCN G 1 9.526 7.446 1.769 1.00 0.00 H -HETATM 679 N1 DCN G 1 10.321 5.736 0.887 1.00 0.00 N -HETATM 680 C6 DCN G 1 9.145 5.344 0.336 1.00 0.00 C -HETATM 681 H6 DCN G 1 8.377 6.049 0.291 1.00 0.00 H -HETATM 682 C5 DCN G 1 9.006 4.073 -0.071 1.00 0.00 C -HETATM 683 H5 DCN G 1 8.024 3.728 -0.462 1.00 0.00 H -HETATM 684 C4 DCN G 1 10.066 3.195 -0.149 1.00 0.00 C -HETATM 685 N4 DCN G 1 10.002 2.070 -0.802 1.00 0.00 N -HETATM 686 H41 DCN G 1 10.871 1.637 -1.019 1.00 0.00 H -HETATM 687 H42 DCN G 1 9.171 1.920 -1.335 1.00 0.00 H -HETATM 688 N3 DCN G 1 11.260 3.641 0.160 1.00 0.00 N -HETATM 689 C2 DCN G 1 11.443 4.917 0.630 1.00 0.00 C -HETATM 690 O2 DCN G 1 12.597 5.256 0.881 1.00 0.00 O -HETATM 691 C3' DCN G 1 12.418 7.579 2.766 1.00 0.00 C -HETATM 692 H3' DCN G 1 13.211 7.008 2.293 1.00 0.00 H -HETATM 693 C2' DCN G 1 11.116 6.895 2.955 1.00 0.00 C -HETATM 694 H2' DCN G 1 11.287 5.832 3.270 1.00 0.00 H -HETATM 695 H2'' DCN G 1 10.563 7.406 3.789 1.00 0.00 H -HETATM 696 O3' DCN G 1 12.797 8.114 4.097 1.00 0.00 O -HETATM 697 HO3' DCN G 1 13.350 7.457 4.491 1.00 0.00 H +HETATM 669 HO5' DCN G 1 8.151 -12.286 -8.220 1.00 0.00 H +HETATM 670 O5' DCN G 1 7.610 -13.012 -7.998 1.00 0.00 O +HETATM 671 C5' DCN G 1 6.410 -12.515 -7.455 1.00 0.00 C +HETATM 672 H5' DCN G 1 6.409 -12.514 -6.354 1.00 0.00 H +HETATM 673 H5'' DCN G 1 5.631 -13.181 -7.717 1.00 0.00 H +HETATM 674 C4' DCN G 1 5.974 -11.084 -7.793 1.00 0.00 C +HETATM 675 H4' DCN G 1 5.008 -10.909 -7.312 1.00 0.00 H +HETATM 676 O4' DCN G 1 6.772 -10.122 -7.214 1.00 0.00 O +HETATM 677 C1' DCN G 1 6.372 -8.841 -7.654 1.00 0.00 C +HETATM 678 H1' DCN G 1 5.503 -8.592 -7.003 1.00 0.00 H +HETATM 679 N1 DCN G 1 7.426 -7.780 -7.407 1.00 0.00 N +HETATM 680 C6 DCN G 1 7.304 -6.979 -6.296 1.00 0.00 C +HETATM 681 H6 DCN G 1 6.560 -7.161 -5.530 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.123 -5.887 -6.198 1.00 0.00 C +HETATM 683 H5 DCN G 1 7.984 -5.196 -5.380 1.00 0.00 H +HETATM 684 C4 DCN G 1 8.957 -5.574 -7.340 1.00 0.00 C +HETATM 685 N4 DCN G 1 9.652 -4.448 -7.343 1.00 0.00 N +HETATM 686 H41 DCN G 1 9.829 -4.196 -8.253 1.00 0.00 H +HETATM 687 H42 DCN G 1 9.603 -3.771 -6.638 1.00 0.00 H +HETATM 688 N3 DCN G 1 9.163 -6.372 -8.316 1.00 0.00 N +HETATM 689 C2 DCN G 1 8.418 -7.533 -8.336 1.00 0.00 C +HETATM 690 O2 DCN G 1 8.690 -8.406 -9.189 1.00 0.00 O +HETATM 691 C3' DCN G 1 5.819 -10.663 -9.219 1.00 0.00 C +HETATM 692 H3' DCN G 1 6.747 -10.988 -9.752 1.00 0.00 H +HETATM 693 C2' DCN G 1 5.703 -9.116 -9.027 1.00 0.00 C +HETATM 694 H2' DCN G 1 6.257 -8.712 -9.857 1.00 0.00 H +HETATM 695 H2'' DCN G 1 4.658 -8.702 -8.913 1.00 0.00 H +HETATM 696 O3' DCN G 1 4.727 -11.262 -9.812 1.00 0.00 O +HETATM 697 HO3' DCN G 1 4.379 -10.611 -10.425 1.00 0.00 H TER 698 DCN G 1 -HETATM 699 HO5' DGN H 1 10.721 0.967 14.502 1.00 0.00 H -HETATM 700 O5' DGN H 1 10.730 1.683 13.898 1.00 0.00 O -HETATM 701 C5' DGN H 1 10.302 1.233 12.660 1.00 0.00 C -HETATM 702 H5' DGN H 1 10.580 0.184 12.561 1.00 0.00 H -HETATM 703 H5'' DGN H 1 10.791 1.836 11.871 1.00 0.00 H -HETATM 704 C4' DGN H 1 8.745 1.372 12.434 1.00 0.00 C -HETATM 705 H4' DGN H 1 8.420 2.283 12.880 1.00 0.00 H -HETATM 706 O4' DGN H 1 8.593 1.436 10.978 1.00 0.00 O -HETATM 707 C1' DGN H 1 7.627 0.404 10.751 1.00 0.00 C -HETATM 708 H1' DGN H 1 7.000 0.640 9.893 1.00 0.00 H -HETATM 709 N9 DGN H 1 8.278 -0.940 10.405 1.00 0.00 N -HETATM 710 C8 DGN H 1 9.638 -1.232 10.286 1.00 0.00 C -HETATM 711 H8 DGN H 1 10.300 -0.336 10.423 1.00 0.00 H -HETATM 712 N7 DGN H 1 9.927 -2.463 9.878 1.00 0.00 N -HETATM 713 C5 DGN H 1 8.640 -2.941 9.574 1.00 0.00 C -HETATM 714 C6 DGN H 1 8.334 -4.224 9.051 1.00 0.00 C -HETATM 715 O6 DGN H 1 9.005 -5.208 8.868 1.00 0.00 O -HETATM 716 N1 DGN H 1 7.039 -4.348 8.591 1.00 0.00 N -HETATM 717 H1 DGN H 1 6.854 -4.963 7.812 1.00 0.00 H -HETATM 718 C2 DGN H 1 6.162 -3.349 8.678 1.00 0.00 C -HETATM 719 N2 DGN H 1 4.991 -3.392 8.009 1.00 0.00 N -HETATM 720 H21 DGN H 1 4.854 -4.200 7.418 1.00 0.00 H -HETATM 721 H22 DGN H 1 4.526 -2.522 7.598 1.00 0.00 H -HETATM 722 N3 DGN H 1 6.329 -2.243 9.437 1.00 0.00 N -HETATM 723 C4 DGN H 1 7.645 -2.027 9.876 1.00 0.00 C -HETATM 724 C3' DGN H 1 7.771 0.362 13.078 1.00 0.00 C -HETATM 725 H3' DGN H 1 8.245 -0.607 13.246 1.00 0.00 H -HETATM 726 C2' DGN H 1 6.755 0.247 11.945 1.00 0.00 C -HETATM 727 H2' DGN H 1 6.360 -0.732 11.957 1.00 0.00 H -HETATM 728 H2'' DGN H 1 6.041 0.993 12.126 1.00 0.00 H -HETATM 729 O3' DGN H 1 7.126 0.717 14.251 1.00 0.00 O -HETATM 730 HO3' DGN H 1 7.850 1.135 14.724 1.00 0.00 H +HETATM 699 HO5' DGN H 1 11.201 2.072 2.013 1.00 0.00 H +HETATM 700 O5' DGN H 1 11.593 1.862 1.167 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.798 2.499 0.167 1.00 0.00 C +HETATM 702 H5' DGN H 1 11.175 2.176 -0.779 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.829 3.568 0.347 1.00 0.00 H +HETATM 704 C4' DGN H 1 9.287 2.026 0.091 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.619 2.493 -0.603 1.00 0.00 H +HETATM 706 O4' DGN H 1 9.248 0.616 0.038 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.931 0.130 0.411 1.00 0.00 C +HETATM 708 H1' DGN H 1 7.349 -0.096 -0.429 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.346 -1.080 1.150 1.00 0.00 N +HETATM 710 C8 DGN H 1 8.550 -2.323 0.632 1.00 0.00 C +HETATM 711 H8 DGN H 1 8.562 -2.531 -0.428 1.00 0.00 H +HETATM 712 N7 DGN H 1 8.921 -3.228 1.462 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.850 -2.540 2.674 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.874 -3.040 4.025 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.202 -4.150 4.470 1.00 0.00 O +HETATM 716 N1 DGN H 1 8.441 -2.120 4.962 1.00 0.00 N +HETATM 717 H1 DGN H 1 7.741 -2.442 5.621 1.00 0.00 H +HETATM 718 C2 DGN H 1 8.412 -0.806 4.648 1.00 0.00 C +HETATM 719 N2 DGN H 1 7.816 0.016 5.457 1.00 0.00 N +HETATM 720 H21 DGN H 1 7.282 -0.226 6.258 1.00 0.00 H +HETATM 721 H22 DGN H 1 7.614 0.954 5.131 1.00 0.00 H +HETATM 722 N3 DGN H 1 8.470 -0.271 3.449 1.00 0.00 N +HETATM 723 C4 DGN H 1 8.586 -1.220 2.475 1.00 0.00 C +HETATM 724 C3' DGN H 1 8.531 2.284 1.366 1.00 0.00 C +HETATM 725 H3' DGN H 1 9.213 1.966 2.190 1.00 0.00 H +HETATM 726 C2' DGN H 1 7.296 1.356 1.215 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.884 1.145 2.221 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.605 1.827 0.605 1.00 0.00 H +HETATM 729 O3' DGN H 1 8.240 3.639 1.558 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.725 3.981 0.834 1.00 0.00 H TER 731 DGN H 1 -HETATM 732 HO5' DTN I 1 14.321 -6.896 -0.421 1.00 0.00 H -HETATM 733 O5' DTN I 1 13.512 -7.130 0.077 1.00 0.00 O -HETATM 734 C5' DTN I 1 12.409 -6.278 -0.212 1.00 0.00 C -HETATM 735 H5' DTN I 1 12.115 -6.431 -1.236 1.00 0.00 H -HETATM 736 H5'' DTN I 1 12.889 -5.276 -0.190 1.00 0.00 H -HETATM 737 C4' DTN I 1 11.135 -6.262 0.610 1.00 0.00 C -HETATM 738 H4' DTN I 1 11.354 -6.276 1.660 1.00 0.00 H -HETATM 739 O4' DTN I 1 10.335 -5.102 0.156 1.00 0.00 O -HETATM 740 C1' DTN I 1 9.024 -5.332 0.655 1.00 0.00 C -HETATM 741 H1' DTN I 1 8.975 -4.842 1.639 1.00 0.00 H -HETATM 742 N1 DTN I 1 7.910 -4.781 -0.163 1.00 0.00 N -HETATM 743 C6 DTN I 1 7.181 -3.788 0.413 1.00 0.00 C -HETATM 744 H6 DTN I 1 7.155 -3.563 1.478 1.00 0.00 H -HETATM 745 C5 DTN I 1 6.315 -3.068 -0.382 1.00 0.00 C -HETATM 746 C7 DTN I 1 5.358 -2.065 0.241 1.00 0.00 C -HETATM 747 H71 DTN I 1 5.585 -1.795 1.214 1.00 0.00 H -HETATM 748 H72 DTN I 1 5.429 -1.147 -0.436 1.00 0.00 H -HETATM 749 H73 DTN I 1 4.372 -2.438 0.140 1.00 0.00 H -HETATM 750 C4 DTN I 1 6.192 -3.369 -1.816 1.00 0.00 C -HETATM 751 O4 DTN I 1 5.380 -2.886 -2.606 1.00 0.00 O -HETATM 752 N3 DTN I 1 7.096 -4.266 -2.312 1.00 0.00 N -HETATM 753 H3 DTN I 1 6.997 -4.511 -3.259 1.00 0.00 H -HETATM 754 C2 DTN I 1 7.831 -5.036 -1.543 1.00 0.00 C -HETATM 755 O2 DTN I 1 8.477 -5.914 -2.108 1.00 0.00 O -HETATM 756 C3' DTN I 1 10.204 -7.472 0.435 1.00 0.00 C -HETATM 757 H3' DTN I 1 10.176 -7.709 -0.670 1.00 0.00 H -HETATM 758 C2' DTN I 1 8.876 -6.821 0.824 1.00 0.00 C -HETATM 759 H2' DTN I 1 8.077 -7.322 0.317 1.00 0.00 H -HETATM 760 H2'' DTN I 1 8.695 -6.885 1.898 1.00 0.00 H -HETATM 761 O3' DTN I 1 10.582 -8.630 1.241 1.00 0.00 O -HETATM 762 HO3' DTN I 1 11.361 -9.055 0.826 1.00 0.00 H +HETATM 732 HO5' DTN I 1 16.020 -0.492 4.772 1.00 0.00 H +HETATM 733 O5' DTN I 1 16.114 0.193 5.422 1.00 0.00 O +HETATM 734 C5' DTN I 1 15.228 1.123 4.913 1.00 0.00 C +HETATM 735 H5' DTN I 1 15.580 1.550 3.958 1.00 0.00 H +HETATM 736 H5'' DTN I 1 15.168 1.856 5.649 1.00 0.00 H +HETATM 737 C4' DTN I 1 13.732 0.557 4.674 1.00 0.00 C +HETATM 738 H4' DTN I 1 12.977 1.363 4.695 1.00 0.00 H +HETATM 739 O4' DTN I 1 13.574 -0.060 3.433 1.00 0.00 O +HETATM 740 C1' DTN I 1 12.293 -0.528 3.455 1.00 0.00 C +HETATM 741 H1' DTN I 1 11.656 0.316 3.178 1.00 0.00 H +HETATM 742 N1 DTN I 1 12.257 -1.665 2.496 1.00 0.00 N +HETATM 743 C6 DTN I 1 11.800 -1.467 1.241 1.00 0.00 C +HETATM 744 H6 DTN I 1 11.316 -0.506 0.989 1.00 0.00 H +HETATM 745 C5 DTN I 1 11.887 -2.431 0.301 1.00 0.00 C +HETATM 746 C7 DTN I 1 11.439 -2.034 -1.099 1.00 0.00 C +HETATM 747 H71 DTN I 1 12.309 -2.026 -1.761 1.00 0.00 H +HETATM 748 H72 DTN I 1 10.617 -2.612 -1.438 1.00 0.00 H +HETATM 749 H73 DTN I 1 11.024 -1.050 -1.016 1.00 0.00 H +HETATM 750 C4 DTN I 1 12.449 -3.783 0.546 1.00 0.00 C +HETATM 751 O4 DTN I 1 12.545 -4.778 -0.122 1.00 0.00 O +HETATM 752 N3 DTN I 1 12.868 -3.980 1.824 1.00 0.00 N +HETATM 753 H3 DTN I 1 13.084 -4.965 1.980 1.00 0.00 H +HETATM 754 C2 DTN I 1 12.778 -2.965 2.836 1.00 0.00 C +HETATM 755 O2 DTN I 1 13.299 -3.215 3.925 1.00 0.00 O +HETATM 756 C3' DTN I 1 13.196 -0.404 5.752 1.00 0.00 C +HETATM 757 H3' DTN I 1 13.958 -1.158 5.897 1.00 0.00 H +HETATM 758 C2' DTN I 1 11.959 -0.797 4.927 1.00 0.00 C +HETATM 759 H2' DTN I 1 11.654 -1.805 5.100 1.00 0.00 H +HETATM 760 H2'' DTN I 1 11.070 -0.174 5.134 1.00 0.00 H +HETATM 761 O3' DTN I 1 12.862 0.244 6.982 1.00 0.00 O +HETATM 762 HO3' DTN I 1 12.821 -0.452 7.637 1.00 0.00 H TER 763 DTN I 1 ENDMDL MODEL 4 -ATOM 1 HO5' DA A 1 -9.740 -10.650 4.441 1.00 0.00 H -ATOM 2 O5' DA A 1 -10.181 -10.346 5.237 1.00 0.00 O -ATOM 3 C5' DA A 1 -10.905 -9.113 4.880 1.00 0.00 C -ATOM 4 H5' DA A 1 -10.483 -8.382 5.615 1.00 0.00 H -ATOM 5 H5'' DA A 1 -11.975 -9.200 4.984 1.00 0.00 H -ATOM 6 C4' DA A 1 -10.585 -8.375 3.548 1.00 0.00 C -ATOM 7 H4' DA A 1 -11.228 -7.502 3.394 1.00 0.00 H -ATOM 8 O4' DA A 1 -9.246 -7.867 3.414 1.00 0.00 O -ATOM 9 C1' DA A 1 -8.959 -7.523 2.060 1.00 0.00 C -ATOM 10 H1' DA A 1 -9.457 -6.580 1.759 1.00 0.00 H -ATOM 11 N9 DA A 1 -7.508 -7.352 1.824 1.00 0.00 N -ATOM 12 C8 DA A 1 -6.824 -6.321 2.456 1.00 0.00 C -ATOM 13 H8 DA A 1 -7.245 -5.609 3.186 1.00 0.00 H -ATOM 14 N7 DA A 1 -5.571 -6.296 2.189 1.00 0.00 N -ATOM 15 C5 DA A 1 -5.470 -7.205 1.107 1.00 0.00 C -ATOM 16 C6 DA A 1 -4.424 -7.507 0.220 1.00 0.00 C -ATOM 17 N6 DA A 1 -3.226 -6.924 0.223 1.00 0.00 N -ATOM 18 H61 DA A 1 -2.722 -6.797 -0.638 1.00 0.00 H -ATOM 19 H62 DA A 1 -2.956 -6.342 1.014 1.00 0.00 H -ATOM 20 N1 DA A 1 -4.650 -8.158 -0.924 1.00 0.00 N -ATOM 21 C2 DA A 1 -5.900 -8.514 -1.175 1.00 0.00 C -ATOM 22 H2 DA A 1 -6.127 -8.870 -2.132 1.00 0.00 H -ATOM 23 N3 DA A 1 -6.942 -8.461 -0.341 1.00 0.00 N -ATOM 24 C4 DA A 1 -6.663 -7.702 0.782 1.00 0.00 C -ATOM 25 C3' DA A 1 -10.691 -9.245 2.336 1.00 0.00 C -ATOM 26 H3' DA A 1 -10.329 -10.132 2.654 1.00 0.00 H -ATOM 27 C2' DA A 1 -9.655 -8.706 1.294 1.00 0.00 C -ATOM 28 H2' DA A 1 -8.925 -9.509 1.080 1.00 0.00 H -ATOM 29 H2'' DA A 1 -10.209 -8.346 0.413 1.00 0.00 H -ATOM 30 O3' DA A 1 -11.926 -9.582 1.782 1.00 0.00 O -ATOM 31 P DA A 2 -13.306 -8.635 1.788 1.00 0.00 P -ATOM 32 OP1 DA A 2 -13.579 -7.949 3.089 1.00 0.00 O -ATOM 33 OP2 DA A 2 -14.379 -9.512 1.298 1.00 0.00 O -ATOM 34 O5' DA A 2 -13.059 -7.562 0.674 1.00 0.00 O -ATOM 35 C5' DA A 2 -12.470 -6.253 0.959 1.00 0.00 C -ATOM 36 H5' DA A 2 -11.378 -6.308 1.056 1.00 0.00 H -ATOM 37 H5'' DA A 2 -12.940 -5.840 1.912 1.00 0.00 H -ATOM 38 C4' DA A 2 -12.913 -5.215 -0.217 1.00 0.00 C -ATOM 39 H4' DA A 2 -13.803 -5.686 -0.623 1.00 0.00 H -ATOM 40 O4' DA A 2 -13.281 -3.952 0.288 1.00 0.00 O -ATOM 41 C1' DA A 2 -13.259 -3.096 -0.818 1.00 0.00 C -ATOM 42 H1' DA A 2 -14.283 -3.095 -1.225 1.00 0.00 H -ATOM 43 N9 DA A 2 -12.869 -1.683 -0.431 1.00 0.00 N -ATOM 44 C8 DA A 2 -11.990 -1.225 0.488 1.00 0.00 C -ATOM 45 H8 DA A 2 -11.462 -1.866 1.109 1.00 0.00 H -ATOM 46 N7 DA A 2 -11.804 0.092 0.448 1.00 0.00 N -ATOM 47 C5 DA A 2 -12.463 0.518 -0.628 1.00 0.00 C -ATOM 48 C6 DA A 2 -12.607 1.741 -1.345 1.00 0.00 C -ATOM 49 N6 DA A 2 -11.975 2.863 -1.048 1.00 0.00 N -ATOM 50 H61 DA A 2 -11.860 3.548 -1.738 1.00 0.00 H -ATOM 51 H62 DA A 2 -11.143 2.746 -0.546 1.00 0.00 H -ATOM 52 N1 DA A 2 -13.560 1.852 -2.250 1.00 0.00 N -ATOM 53 C2 DA A 2 -14.219 0.780 -2.620 1.00 0.00 C -ATOM 54 H2 DA A 2 -15.005 0.986 -3.328 1.00 0.00 H -ATOM 55 N3 DA A 2 -14.207 -0.468 -2.101 1.00 0.00 N -ATOM 56 C4 DA A 2 -13.210 -0.543 -1.146 1.00 0.00 C -ATOM 57 C3' DA A 2 -11.967 -5.046 -1.493 1.00 0.00 C -ATOM 58 H3' DA A 2 -10.913 -5.105 -1.191 1.00 0.00 H -ATOM 59 C2' DA A 2 -12.219 -3.623 -1.857 1.00 0.00 C -ATOM 60 H2' DA A 2 -11.313 -3.013 -1.884 1.00 0.00 H -ATOM 61 H2'' DA A 2 -12.676 -3.562 -2.842 1.00 0.00 H -ATOM 62 O3' DA A 2 -12.252 -5.987 -2.535 1.00 0.00 O -ATOM 63 P DA A 3 -11.435 -6.183 -3.953 1.00 0.00 P -ATOM 64 OP1 DA A 3 -11.668 -5.044 -4.851 1.00 0.00 O -ATOM 65 OP2 DA A 3 -11.898 -7.501 -4.567 1.00 0.00 O -ATOM 66 O5' DA A 3 -9.816 -6.360 -3.590 1.00 0.00 O -ATOM 67 C5' DA A 3 -9.104 -5.227 -3.433 1.00 0.00 C -ATOM 68 H5' DA A 3 -8.572 -4.973 -4.338 1.00 0.00 H -ATOM 69 H5'' DA A 3 -9.741 -4.384 -3.208 1.00 0.00 H -ATOM 70 C4' DA A 3 -8.133 -5.472 -2.249 1.00 0.00 C -ATOM 71 H4' DA A 3 -8.630 -6.071 -1.500 1.00 0.00 H -ATOM 72 O4' DA A 3 -6.995 -6.175 -2.848 1.00 0.00 O -ATOM 73 C1' DA A 3 -5.811 -5.370 -2.509 1.00 0.00 C -ATOM 74 H1' DA A 3 -5.372 -5.684 -1.567 1.00 0.00 H -ATOM 75 N9 DA A 3 -4.729 -5.515 -3.570 1.00 0.00 N -ATOM 76 C8 DA A 3 -5.027 -5.391 -4.901 1.00 0.00 C -ATOM 77 H8 DA A 3 -6.045 -5.487 -5.146 1.00 0.00 H -ATOM 78 N7 DA A 3 -3.919 -5.102 -5.567 1.00 0.00 N -ATOM 79 C5 DA A 3 -2.923 -4.888 -4.624 1.00 0.00 C -ATOM 80 C6 DA A 3 -1.601 -4.351 -4.638 1.00 0.00 C -ATOM 81 N6 DA A 3 -1.052 -3.772 -5.680 1.00 0.00 N -ATOM 82 H61 DA A 3 -0.225 -3.295 -5.537 1.00 0.00 H -ATOM 83 H62 DA A 3 -1.708 -3.262 -6.266 1.00 0.00 H -ATOM 84 N1 DA A 3 -0.907 -4.312 -3.549 1.00 0.00 N -ATOM 85 C2 DA A 3 -1.452 -4.718 -2.420 1.00 0.00 C -ATOM 86 H2 DA A 3 -0.795 -4.671 -1.494 1.00 0.00 H -ATOM 87 N3 DA A 3 -2.667 -5.271 -2.276 1.00 0.00 N -ATOM 88 C4 DA A 3 -3.362 -5.252 -3.412 1.00 0.00 C -ATOM 89 C3' DA A 3 -7.598 -4.099 -1.840 1.00 0.00 C -ATOM 90 H3' DA A 3 -8.180 -3.203 -2.116 1.00 0.00 H -ATOM 91 C2' DA A 3 -6.242 -3.968 -2.410 1.00 0.00 C -ATOM 92 H2' DA A 3 -6.213 -3.462 -3.396 1.00 0.00 H -ATOM 93 H2'' DA A 3 -5.631 -3.321 -1.828 1.00 0.00 H -ATOM 94 O3' DA A 3 -7.534 -4.185 -0.362 1.00 0.00 O -ATOM 95 P DC A 4 -8.504 -3.287 0.545 1.00 0.00 P -ATOM 96 OP1 DC A 4 -8.661 -4.042 1.813 1.00 0.00 O -ATOM 97 OP2 DC A 4 -9.705 -2.824 -0.206 1.00 0.00 O -ATOM 98 O5' DC A 4 -7.609 -1.985 0.952 1.00 0.00 O -ATOM 99 C5' DC A 4 -7.340 -0.967 0.018 1.00 0.00 C -ATOM 100 H5' DC A 4 -6.418 -0.475 0.289 1.00 0.00 H -ATOM 101 H5'' DC A 4 -7.309 -1.419 -0.985 1.00 0.00 H -ATOM 102 C4' DC A 4 -8.414 0.093 -0.103 1.00 0.00 C -ATOM 103 H4' DC A 4 -9.174 -0.201 -0.805 1.00 0.00 H -ATOM 104 O4' DC A 4 -8.977 0.321 1.150 1.00 0.00 O -ATOM 105 C1' DC A 4 -8.485 1.598 1.636 1.00 0.00 C -ATOM 106 H1' DC A 4 -9.319 2.144 1.965 1.00 0.00 H -ATOM 107 N1 DC A 4 -7.760 1.322 2.937 1.00 0.00 N -ATOM 108 C6 DC A 4 -6.531 0.634 2.843 1.00 0.00 C -ATOM 109 H6 DC A 4 -6.066 0.369 1.909 1.00 0.00 H -ATOM 110 C5 DC A 4 -5.982 0.108 3.914 1.00 0.00 C -ATOM 111 H5 DC A 4 -5.042 -0.437 3.811 1.00 0.00 H -ATOM 112 C4 DC A 4 -6.649 0.370 5.145 1.00 0.00 C -ATOM 113 N4 DC A 4 -6.309 -0.204 6.237 1.00 0.00 N -ATOM 114 H41 DC A 4 -5.530 -0.822 6.171 1.00 0.00 H -ATOM 115 H42 DC A 4 -6.649 0.201 7.066 1.00 0.00 H -ATOM 116 N3 DC A 4 -7.727 1.064 5.255 1.00 0.00 N -ATOM 117 C2 DC A 4 -8.327 1.532 4.160 1.00 0.00 C -ATOM 118 O2 DC A 4 -9.281 2.200 4.233 1.00 0.00 O -ATOM 119 C3' DC A 4 -7.956 1.375 -0.704 1.00 0.00 C -ATOM 120 H3' DC A 4 -6.998 1.220 -1.173 1.00 0.00 H -ATOM 121 C2' DC A 4 -7.652 2.225 0.554 1.00 0.00 C -ATOM 122 H2' DC A 4 -6.598 2.160 0.795 1.00 0.00 H -ATOM 123 H2'' DC A 4 -7.924 3.236 0.379 1.00 0.00 H -ATOM 124 O3' DC A 4 -8.981 2.035 -1.378 1.00 0.00 O -ATOM 125 P DG A 5 -9.272 1.922 -2.942 1.00 0.00 P -ATOM 126 OP1 DG A 5 -9.400 3.272 -3.516 1.00 0.00 O -ATOM 127 OP2 DG A 5 -10.544 1.145 -3.144 1.00 0.00 O -ATOM 128 O5' DG A 5 -8.154 1.041 -3.671 1.00 0.00 O -ATOM 129 C5' DG A 5 -6.929 1.503 -4.271 1.00 0.00 C -ATOM 130 H5' DG A 5 -6.177 1.532 -3.505 1.00 0.00 H -ATOM 131 H5'' DG A 5 -6.999 2.565 -4.588 1.00 0.00 H -ATOM 132 C4' DG A 5 -6.518 0.613 -5.463 1.00 0.00 C -ATOM 133 H4' DG A 5 -6.641 -0.375 -5.032 1.00 0.00 H -ATOM 134 O4' DG A 5 -7.273 0.824 -6.595 1.00 0.00 O -ATOM 135 C1' DG A 5 -6.762 1.930 -7.370 1.00 0.00 C -ATOM 136 H1' DG A 5 -6.571 1.649 -8.401 1.00 0.00 H -ATOM 137 N9 DG A 5 -7.624 3.076 -7.088 1.00 0.00 N -ATOM 138 C8 DG A 5 -7.366 4.421 -6.983 1.00 0.00 C -ATOM 139 H8 DG A 5 -6.373 4.829 -7.151 1.00 0.00 H -ATOM 140 N7 DG A 5 -8.367 5.189 -6.725 1.00 0.00 N -ATOM 141 C5 DG A 5 -9.364 4.227 -6.505 1.00 0.00 C -ATOM 142 C6 DG A 5 -10.735 4.334 -5.987 1.00 0.00 C -ATOM 143 O6 DG A 5 -11.423 5.299 -5.738 1.00 0.00 O -ATOM 144 N1 DG A 5 -11.338 3.062 -5.798 1.00 0.00 N -ATOM 145 H1 DG A 5 -11.648 2.813 -4.928 1.00 0.00 H -ATOM 146 C2 DG A 5 -10.859 1.859 -6.393 1.00 0.00 C -ATOM 147 N2 DG A 5 -11.148 0.727 -5.855 1.00 0.00 N -ATOM 148 H21 DG A 5 -11.223 0.790 -4.884 1.00 0.00 H -ATOM 149 H22 DG A 5 -10.502 -0.042 -6.124 1.00 0.00 H -ATOM 150 N3 DG A 5 -9.760 1.886 -7.178 1.00 0.00 N -ATOM 151 C4 DG A 5 -8.997 2.983 -6.990 1.00 0.00 C -ATOM 152 C3' DG A 5 -5.078 0.919 -5.921 1.00 0.00 C -ATOM 153 H3' DG A 5 -4.383 1.240 -5.128 1.00 0.00 H -ATOM 154 C2' DG A 5 -5.316 2.103 -6.821 1.00 0.00 C -ATOM 155 H2' DG A 5 -5.353 3.069 -6.328 1.00 0.00 H -ATOM 156 H2'' DG A 5 -4.541 2.247 -7.678 1.00 0.00 H -ATOM 157 O3' DG A 5 -4.378 -0.107 -6.628 1.00 0.00 O -ATOM 158 P DT A 6 -4.257 -1.573 -6.096 1.00 0.00 P -ATOM 159 OP1 DT A 6 -2.989 -2.170 -6.578 1.00 0.00 O -ATOM 160 OP2 DT A 6 -5.507 -2.330 -6.374 1.00 0.00 O -ATOM 161 O5' DT A 6 -4.129 -1.381 -4.471 1.00 0.00 O -ATOM 162 C5' DT A 6 -2.935 -1.064 -3.854 1.00 0.00 C -ATOM 163 H5' DT A 6 -2.135 -1.804 -3.760 1.00 0.00 H -ATOM 164 H5'' DT A 6 -2.667 -0.244 -4.443 1.00 0.00 H -ATOM 165 C4' DT A 6 -3.318 -0.640 -2.382 1.00 0.00 C -ATOM 166 H4' DT A 6 -4.329 -0.217 -2.358 1.00 0.00 H -ATOM 167 O4' DT A 6 -3.363 -1.768 -1.480 1.00 0.00 O -ATOM 168 C1' DT A 6 -3.353 -1.214 -0.124 1.00 0.00 C -ATOM 169 H1' DT A 6 -4.238 -0.597 -0.069 1.00 0.00 H -ATOM 170 N1 DT A 6 -3.389 -2.239 0.987 1.00 0.00 N -ATOM 171 C6 DT A 6 -4.365 -2.258 1.948 1.00 0.00 C -ATOM 172 H6 DT A 6 -5.194 -1.618 1.976 1.00 0.00 H -ATOM 173 C5 DT A 6 -4.316 -3.131 3.001 1.00 0.00 C -ATOM 174 C7 DT A 6 -5.462 -3.173 4.057 1.00 0.00 C -ATOM 175 H71 DT A 6 -5.548 -4.230 4.367 1.00 0.00 H -ATOM 176 H72 DT A 6 -5.174 -2.592 4.987 1.00 0.00 H -ATOM 177 H73 DT A 6 -6.454 -2.875 3.713 1.00 0.00 H -ATOM 178 C4 DT A 6 -3.266 -4.148 3.043 1.00 0.00 C -ATOM 179 O4 DT A 6 -3.098 -4.968 3.940 1.00 0.00 O -ATOM 180 N3 DT A 6 -2.378 -4.177 2.003 1.00 0.00 N -ATOM 181 H3 DT A 6 -1.639 -4.872 2.009 1.00 0.00 H -ATOM 182 C2 DT A 6 -2.364 -3.202 1.001 1.00 0.00 C -ATOM 183 O2 DT A 6 -1.380 -3.238 0.324 1.00 0.00 O -ATOM 184 C3' DT A 6 -2.229 0.265 -1.729 1.00 0.00 C -ATOM 185 H3' DT A 6 -1.282 0.087 -2.162 1.00 0.00 H -ATOM 186 C2' DT A 6 -2.197 -0.270 -0.254 1.00 0.00 C -ATOM 187 H2' DT A 6 -1.261 -0.697 -0.105 1.00 0.00 H -ATOM 188 H2'' DT A 6 -2.349 0.487 0.541 1.00 0.00 H -ATOM 189 O3' DT A 6 -2.392 1.669 -1.693 1.00 0.00 O -ATOM 190 P DA A 7 -3.643 2.455 -0.981 1.00 0.00 P -ATOM 191 OP1 DA A 7 -3.062 3.442 -0.021 1.00 0.00 O -ATOM 192 OP2 DA A 7 -4.623 1.437 -0.540 1.00 0.00 O -ATOM 193 O5' DA A 7 -4.187 3.120 -2.337 1.00 0.00 O -ATOM 194 C5' DA A 7 -3.605 4.361 -2.818 1.00 0.00 C -ATOM 195 H5' DA A 7 -3.826 5.202 -2.221 1.00 0.00 H -ATOM 196 H5'' DA A 7 -2.498 4.226 -2.789 1.00 0.00 H -ATOM 197 C4' DA A 7 -4.085 4.462 -4.341 1.00 0.00 C -ATOM 198 H4' DA A 7 -3.717 3.607 -4.852 1.00 0.00 H -ATOM 199 O4' DA A 7 -5.471 4.569 -4.375 1.00 0.00 O -ATOM 200 C1' DA A 7 -5.961 5.858 -4.124 1.00 0.00 C -ATOM 201 H1' DA A 7 -6.844 6.079 -4.792 1.00 0.00 H -ATOM 202 N9 DA A 7 -6.414 5.999 -2.680 1.00 0.00 N -ATOM 203 C8 DA A 7 -6.647 4.871 -1.826 1.00 0.00 C -ATOM 204 H8 DA A 7 -6.513 3.827 -2.165 1.00 0.00 H -ATOM 205 N7 DA A 7 -6.902 5.301 -0.627 1.00 0.00 N -ATOM 206 C5 DA A 7 -6.928 6.687 -0.699 1.00 0.00 C -ATOM 207 C6 DA A 7 -7.123 7.703 0.273 1.00 0.00 C -ATOM 208 N6 DA A 7 -7.361 7.392 1.533 1.00 0.00 N -ATOM 209 H61 DA A 7 -7.247 8.179 2.192 1.00 0.00 H -ATOM 210 H62 DA A 7 -7.139 6.479 1.904 1.00 0.00 H -ATOM 211 N1 DA A 7 -7.260 9.022 -0.067 1.00 0.00 N -ATOM 212 C2 DA A 7 -7.087 9.281 -1.333 1.00 0.00 C -ATOM 213 H2 DA A 7 -7.045 10.326 -1.551 1.00 0.00 H -ATOM 214 N3 DA A 7 -6.784 8.440 -2.336 1.00 0.00 N -ATOM 215 C4 DA A 7 -6.684 7.112 -1.958 1.00 0.00 C -ATOM 216 C3' DA A 7 -3.757 5.780 -5.135 1.00 0.00 C -ATOM 217 H3' DA A 7 -2.745 6.111 -4.822 1.00 0.00 H -ATOM 218 C2' DA A 7 -4.736 6.722 -4.458 1.00 0.00 C -ATOM 219 H2' DA A 7 -4.286 7.077 -3.476 1.00 0.00 H -ATOM 220 H2'' DA A 7 -4.943 7.522 -5.106 1.00 0.00 H -ATOM 221 O3' DA A 7 -3.928 5.584 -6.550 1.00 0.00 O -ATOM 222 P DA A 8 -3.540 6.691 -7.655 1.00 0.00 P -ATOM 223 OP1 DA A 8 -2.734 7.705 -7.038 1.00 0.00 O -ATOM 224 OP2 DA A 8 -4.812 7.088 -8.315 1.00 0.00 O -ATOM 225 O5' DA A 8 -2.605 5.999 -8.771 1.00 0.00 O -ATOM 226 C5' DA A 8 -1.349 5.542 -8.280 1.00 0.00 C -ATOM 227 H5' DA A 8 -0.975 6.214 -7.543 1.00 0.00 H -ATOM 228 H5'' DA A 8 -1.497 4.574 -7.827 1.00 0.00 H -ATOM 229 C4' DA A 8 -0.309 5.325 -9.448 1.00 0.00 C -ATOM 230 H4' DA A 8 -0.497 6.001 -10.235 1.00 0.00 H -ATOM 231 O4' DA A 8 1.031 5.487 -9.039 1.00 0.00 O -ATOM 232 C1' DA A 8 1.513 4.229 -8.578 1.00 0.00 C -ATOM 233 H1' DA A 8 2.587 4.132 -8.653 1.00 0.00 H -ATOM 234 N9 DA A 8 1.211 4.081 -7.130 1.00 0.00 N -ATOM 235 C8 DA A 8 1.996 4.579 -6.053 1.00 0.00 C -ATOM 236 H8 DA A 8 2.859 5.266 -6.273 1.00 0.00 H -ATOM 237 N7 DA A 8 1.591 4.178 -4.886 1.00 0.00 N -ATOM 238 C5 DA A 8 0.508 3.426 -5.142 1.00 0.00 C -ATOM 239 C6 DA A 8 -0.296 2.622 -4.295 1.00 0.00 C -ATOM 240 N6 DA A 8 -0.255 2.700 -3.022 1.00 0.00 N -ATOM 241 H61 DA A 8 0.260 3.448 -2.545 1.00 0.00 H -ATOM 242 H62 DA A 8 -0.809 1.995 -2.547 1.00 0.00 H -ATOM 243 N1 DA A 8 -1.142 1.767 -4.785 1.00 0.00 N -ATOM 244 C2 DA A 8 -1.284 1.767 -6.066 1.00 0.00 C -ATOM 245 H2 DA A 8 -2.055 1.126 -6.405 1.00 0.00 H -ATOM 246 N3 DA A 8 -0.718 2.443 -7.013 1.00 0.00 N -ATOM 247 C4 DA A 8 0.275 3.293 -6.495 1.00 0.00 C -ATOM 248 C3' DA A 8 -0.359 3.929 -10.078 1.00 0.00 C -ATOM 249 H3' DA A 8 -1.191 3.382 -9.699 1.00 0.00 H -ATOM 250 C2' DA A 8 0.971 3.362 -9.661 1.00 0.00 C -ATOM 251 H2' DA A 8 0.905 2.289 -9.407 1.00 0.00 H -ATOM 252 H2'' DA A 8 1.607 3.287 -10.506 1.00 0.00 H -ATOM 253 O3' DA A 8 -0.341 3.993 -11.552 1.00 0.00 O -ATOM 254 HO3' DA A 8 -0.587 3.142 -11.880 1.00 0.00 H +ATOM 1 HO5' DA A 1 -13.410 -10.586 1.961 1.00 0.00 H +ATOM 2 O5' DA A 1 -13.421 -10.341 2.899 1.00 0.00 O +ATOM 3 C5' DA A 1 -13.861 -8.970 2.866 1.00 0.00 C +ATOM 4 H5' DA A 1 -13.757 -8.498 3.853 1.00 0.00 H +ATOM 5 H5'' DA A 1 -14.846 -8.932 2.463 1.00 0.00 H +ATOM 6 C4' DA A 1 -13.178 -8.026 1.835 1.00 0.00 C +ATOM 7 H4' DA A 1 -13.754 -7.119 1.886 1.00 0.00 H +ATOM 8 O4' DA A 1 -11.792 -7.899 2.178 1.00 0.00 O +ATOM 9 C1' DA A 1 -11.276 -7.160 1.134 1.00 0.00 C +ATOM 10 H1' DA A 1 -11.337 -6.065 1.355 1.00 0.00 H +ATOM 11 N9 DA A 1 -9.839 -7.338 0.796 1.00 0.00 N +ATOM 12 C8 DA A 1 -8.743 -6.590 1.161 1.00 0.00 C +ATOM 13 H8 DA A 1 -8.894 -5.666 1.727 1.00 0.00 H +ATOM 14 N7 DA A 1 -7.562 -7.098 0.914 1.00 0.00 N +ATOM 15 C5 DA A 1 -7.899 -8.267 0.187 1.00 0.00 C +ATOM 16 C6 DA A 1 -7.118 -9.244 -0.476 1.00 0.00 C +ATOM 17 N6 DA A 1 -5.824 -9.130 -0.694 1.00 0.00 N +ATOM 18 H61 DA A 1 -5.445 -9.780 -1.345 1.00 0.00 H +ATOM 19 H62 DA A 1 -5.392 -8.223 -0.513 1.00 0.00 H +ATOM 20 N1 DA A 1 -7.683 -10.313 -0.973 1.00 0.00 N +ATOM 21 C2 DA A 1 -9.014 -10.326 -0.959 1.00 0.00 C +ATOM 22 H2 DA A 1 -9.461 -11.188 -1.371 1.00 0.00 H +ATOM 23 N3 DA A 1 -9.906 -9.566 -0.346 1.00 0.00 N +ATOM 24 C4 DA A 1 -9.266 -8.477 0.216 1.00 0.00 C +ATOM 25 C3' DA A 1 -13.128 -8.609 0.419 1.00 0.00 C +ATOM 26 H3' DA A 1 -12.459 -9.535 0.526 1.00 0.00 H +ATOM 27 C2' DA A 1 -12.154 -7.475 -0.114 1.00 0.00 C +ATOM 28 H2' DA A 1 -11.618 -7.862 -1.012 1.00 0.00 H +ATOM 29 H2'' DA A 1 -12.687 -6.564 -0.456 1.00 0.00 H +ATOM 30 O3' DA A 1 -14.316 -8.988 -0.247 1.00 0.00 O +ATOM 31 P DA A 2 -15.649 -8.047 -0.454 1.00 0.00 P +ATOM 32 OP1 DA A 2 -16.167 -7.595 0.871 1.00 0.00 O +ATOM 33 OP2 DA A 2 -16.585 -8.859 -1.363 1.00 0.00 O +ATOM 34 O5' DA A 2 -15.080 -6.815 -1.369 1.00 0.00 O +ATOM 35 C5' DA A 2 -15.136 -6.760 -2.802 1.00 0.00 C +ATOM 36 H5' DA A 2 -16.172 -6.664 -3.098 1.00 0.00 H +ATOM 37 H5'' DA A 2 -14.722 -7.718 -3.199 1.00 0.00 H +ATOM 38 C4' DA A 2 -14.525 -5.462 -3.419 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.870 -5.586 -4.450 1.00 0.00 H +ATOM 40 O4' DA A 2 -14.995 -4.248 -2.849 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.850 -3.350 -2.826 1.00 0.00 C +ATOM 42 H1' DA A 2 -13.603 -2.985 -3.834 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.903 -2.210 -1.917 1.00 0.00 N +ATOM 44 C8 DA A 2 -13.486 -2.116 -0.605 1.00 0.00 C +ATOM 45 H8 DA A 2 -13.225 -2.978 0.021 1.00 0.00 H +ATOM 46 N7 DA A 2 -13.500 -0.906 -0.119 1.00 0.00 N +ATOM 47 C5 DA A 2 -13.552 -0.091 -1.237 1.00 0.00 C +ATOM 48 C6 DA A 2 -13.502 1.330 -1.508 1.00 0.00 C +ATOM 49 N6 DA A 2 -13.164 2.235 -0.565 1.00 0.00 N +ATOM 50 H61 DA A 2 -12.633 3.033 -0.952 1.00 0.00 H +ATOM 51 H62 DA A 2 -12.806 1.890 0.323 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.719 1.790 -2.709 1.00 0.00 N +ATOM 53 C2 DA A 2 -13.932 0.916 -3.671 1.00 0.00 C +ATOM 54 H2 DA A 2 -13.976 1.340 -4.652 1.00 0.00 H +ATOM 55 N3 DA A 2 -14.075 -0.413 -3.585 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.834 -0.859 -2.313 1.00 0.00 C +ATOM 57 C3' DA A 2 -13.019 -5.456 -3.452 1.00 0.00 C +ATOM 58 H3' DA A 2 -12.498 -6.358 -3.148 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.697 -4.258 -2.519 1.00 0.00 C +ATOM 60 H2' DA A 2 -12.634 -4.466 -1.459 1.00 0.00 H +ATOM 61 H2'' DA A 2 -11.776 -3.775 -2.745 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.607 -5.076 -4.718 1.00 0.00 O +ATOM 63 P DA A 3 -12.008 -6.170 -5.728 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.798 -5.483 -7.003 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.919 -7.323 -5.780 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.597 -6.549 -5.063 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.667 -5.479 -4.621 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.830 -5.549 -5.257 1.00 0.00 H +ATOM 69 H5'' DA A 3 -10.116 -4.534 -4.752 1.00 0.00 H +ATOM 70 C4' DA A 3 -9.226 -5.516 -3.131 1.00 0.00 C +ATOM 71 H4' DA A 3 -9.965 -6.117 -2.565 1.00 0.00 H +ATOM 72 O4' DA A 3 -8.006 -6.183 -2.868 1.00 0.00 O +ATOM 73 C1' DA A 3 -7.259 -5.314 -2.002 1.00 0.00 C +ATOM 74 H1' DA A 3 -7.733 -5.386 -1.008 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.801 -5.674 -1.995 1.00 0.00 N +ATOM 76 C8 DA A 3 -5.104 -6.078 -0.893 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.468 -5.840 0.080 1.00 0.00 H +ATOM 78 N7 DA A 3 -4.111 -6.896 -1.061 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.880 -6.712 -2.464 1.00 0.00 C +ATOM 80 C6 DA A 3 -2.981 -7.310 -3.398 1.00 0.00 C +ATOM 81 N6 DA A 3 -1.951 -8.130 -3.085 1.00 0.00 N +ATOM 82 H61 DA A 3 -1.272 -8.250 -3.766 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.797 -8.356 -2.115 1.00 0.00 H +ATOM 84 N1 DA A 3 -3.058 -7.049 -4.700 1.00 0.00 N +ATOM 85 C2 DA A 3 -4.116 -6.320 -5.059 1.00 0.00 C +ATOM 86 H2 DA A 3 -4.152 -6.139 -6.121 1.00 0.00 H +ATOM 87 N3 DA A 3 -5.085 -5.744 -4.370 1.00 0.00 N +ATOM 88 C4 DA A 3 -4.930 -6.037 -3.028 1.00 0.00 C +ATOM 89 C3' DA A 3 -9.126 -4.090 -2.541 1.00 0.00 C +ATOM 90 H3' DA A 3 -9.527 -3.258 -3.202 1.00 0.00 H +ATOM 91 C2' DA A 3 -7.554 -3.899 -2.368 1.00 0.00 C +ATOM 92 H2' DA A 3 -7.119 -3.589 -3.314 1.00 0.00 H +ATOM 93 H2'' DA A 3 -7.309 -3.199 -1.547 1.00 0.00 H +ATOM 94 O3' DA A 3 -9.832 -4.267 -1.313 1.00 0.00 O +ATOM 95 P DC A 4 -9.754 -3.185 -0.058 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.557 -3.448 0.680 1.00 0.00 O +ATOM 97 OP2 DC A 4 -11.072 -3.314 0.586 1.00 0.00 O +ATOM 98 O5' DC A 4 -9.661 -1.698 -0.751 1.00 0.00 O +ATOM 99 C5' DC A 4 -8.916 -0.597 -0.295 1.00 0.00 C +ATOM 100 H5' DC A 4 -8.107 -0.844 0.398 1.00 0.00 H +ATOM 101 H5'' DC A 4 -8.464 -0.141 -1.126 1.00 0.00 H +ATOM 102 C4' DC A 4 -9.930 0.415 0.353 1.00 0.00 C +ATOM 103 H4' DC A 4 -10.804 0.503 -0.211 1.00 0.00 H +ATOM 104 O4' DC A 4 -10.221 -0.104 1.671 1.00 0.00 O +ATOM 105 C1' DC A 4 -9.519 0.610 2.644 1.00 0.00 C +ATOM 106 H1' DC A 4 -10.226 1.220 3.254 1.00 0.00 H +ATOM 107 N1 DC A 4 -8.766 -0.241 3.677 1.00 0.00 N +ATOM 108 C6 DC A 4 -8.376 -1.489 3.410 1.00 0.00 C +ATOM 109 H6 DC A 4 -8.551 -1.837 2.373 1.00 0.00 H +ATOM 110 C5 DC A 4 -7.636 -2.140 4.364 1.00 0.00 C +ATOM 111 H5 DC A 4 -7.228 -3.081 4.106 1.00 0.00 H +ATOM 112 C4 DC A 4 -7.327 -1.500 5.590 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.498 -2.029 6.405 1.00 0.00 N +ATOM 114 H41 DC A 4 -6.011 -2.836 6.166 1.00 0.00 H +ATOM 115 H42 DC A 4 -6.128 -1.420 7.124 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.996 -0.452 6.034 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.788 0.145 5.051 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.599 1.039 5.409 1.00 0.00 O +ATOM 119 C3' DC A 4 -9.436 1.867 0.568 1.00 0.00 C +ATOM 120 H3' DC A 4 -8.752 2.207 -0.211 1.00 0.00 H +ATOM 121 C2' DC A 4 -8.699 1.653 1.885 1.00 0.00 C +ATOM 122 H2' DC A 4 -7.601 1.487 1.695 1.00 0.00 H +ATOM 123 H2'' DC A 4 -8.769 2.451 2.565 1.00 0.00 H +ATOM 124 O3' DC A 4 -10.604 2.738 0.573 1.00 0.00 O +ATOM 125 P DG A 5 -10.725 4.326 0.220 1.00 0.00 P +ATOM 126 OP1 DG A 5 -11.203 5.040 1.437 1.00 0.00 O +ATOM 127 OP2 DG A 5 -11.515 4.527 -1.007 1.00 0.00 O +ATOM 128 O5' DG A 5 -9.273 4.861 -0.109 1.00 0.00 O +ATOM 129 C5' DG A 5 -8.222 4.951 0.807 1.00 0.00 C +ATOM 130 H5' DG A 5 -8.216 5.911 1.300 1.00 0.00 H +ATOM 131 H5'' DG A 5 -8.329 4.212 1.610 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.898 4.680 0.096 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.263 4.213 0.826 1.00 0.00 H +ATOM 134 O4' DG A 5 -7.047 3.848 -1.070 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.359 4.467 -2.084 1.00 0.00 C +ATOM 136 H1' DG A 5 -5.573 3.697 -2.365 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.189 4.781 -3.245 1.00 0.00 N +ATOM 138 C8 DG A 5 -8.333 5.444 -3.303 1.00 0.00 C +ATOM 139 H8 DG A 5 -8.896 5.720 -2.405 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.783 5.597 -4.562 1.00 0.00 N +ATOM 141 C5 DG A 5 -7.836 4.993 -5.383 1.00 0.00 C +ATOM 142 C6 DG A 5 -7.673 4.926 -6.787 1.00 0.00 C +ATOM 143 O6 DG A 5 -8.315 5.397 -7.783 1.00 0.00 O +ATOM 144 N1 DG A 5 -6.553 4.321 -7.201 1.00 0.00 N +ATOM 145 H1 DG A 5 -6.359 4.197 -8.196 1.00 0.00 H +ATOM 146 C2 DG A 5 -5.557 4.037 -6.345 1.00 0.00 C +ATOM 147 N2 DG A 5 -4.400 3.713 -6.859 1.00 0.00 N +ATOM 148 H21 DG A 5 -4.313 3.543 -7.836 1.00 0.00 H +ATOM 149 H22 DG A 5 -3.637 3.446 -6.255 1.00 0.00 H +ATOM 150 N3 DG A 5 -5.651 4.078 -5.008 1.00 0.00 N +ATOM 151 C4 DG A 5 -6.840 4.561 -4.570 1.00 0.00 C +ATOM 152 C3' DG A 5 -6.295 5.992 -0.200 1.00 0.00 C +ATOM 153 H3' DG A 5 -7.010 6.828 -0.505 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.575 5.696 -1.512 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.625 6.644 -2.096 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.506 5.495 -1.364 1.00 0.00 H +ATOM 157 O3' DG A 5 -5.412 6.341 0.823 1.00 0.00 O +ATOM 158 P DT A 6 -5.255 7.819 1.401 1.00 0.00 P +ATOM 159 OP1 DT A 6 -6.018 8.732 0.496 1.00 0.00 O +ATOM 160 OP2 DT A 6 -3.834 8.101 1.734 1.00 0.00 O +ATOM 161 O5' DT A 6 -6.074 7.805 2.831 1.00 0.00 O +ATOM 162 C5' DT A 6 -5.986 6.644 3.688 1.00 0.00 C +ATOM 163 H5' DT A 6 -6.529 5.837 3.154 1.00 0.00 H +ATOM 164 H5'' DT A 6 -4.974 6.281 3.756 1.00 0.00 H +ATOM 165 C4' DT A 6 -6.590 6.740 5.090 1.00 0.00 C +ATOM 166 H4' DT A 6 -7.561 7.262 5.117 1.00 0.00 H +ATOM 167 O4' DT A 6 -6.678 5.431 5.651 1.00 0.00 O +ATOM 168 C1' DT A 6 -6.292 5.502 7.023 1.00 0.00 C +ATOM 169 H1' DT A 6 -7.020 5.990 7.636 1.00 0.00 H +ATOM 170 N1 DT A 6 -5.880 4.045 7.350 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.588 3.480 7.386 1.00 0.00 C +ATOM 172 H6 DT A 6 -3.705 4.082 7.150 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.459 2.180 7.758 1.00 0.00 C +ATOM 174 C7 DT A 6 -3.072 1.606 8.010 1.00 0.00 C +ATOM 175 H71 DT A 6 -2.231 2.187 7.644 1.00 0.00 H +ATOM 176 H72 DT A 6 -2.959 1.327 9.050 1.00 0.00 H +ATOM 177 H73 DT A 6 -2.950 0.629 7.521 1.00 0.00 H +ATOM 178 C4 DT A 6 -5.569 1.269 7.928 1.00 0.00 C +ATOM 179 O4 DT A 6 -5.559 0.145 8.452 1.00 0.00 O +ATOM 180 N3 DT A 6 -6.799 1.860 7.661 1.00 0.00 N +ATOM 181 H3 DT A 6 -7.535 1.229 7.511 1.00 0.00 H +ATOM 182 C2 DT A 6 -6.998 3.254 7.632 1.00 0.00 C +ATOM 183 O2 DT A 6 -8.123 3.718 7.867 1.00 0.00 O +ATOM 184 C3' DT A 6 -5.662 7.562 6.048 1.00 0.00 C +ATOM 185 H3' DT A 6 -4.901 8.075 5.392 1.00 0.00 H +ATOM 186 C2' DT A 6 -5.047 6.426 6.841 1.00 0.00 C +ATOM 187 H2' DT A 6 -4.352 5.942 6.204 1.00 0.00 H +ATOM 188 H2'' DT A 6 -4.676 6.812 7.752 1.00 0.00 H +ATOM 189 O3' DT A 6 -6.382 8.641 6.829 1.00 0.00 O +ATOM 190 P DA A 7 -6.076 9.053 8.427 1.00 0.00 P +ATOM 191 OP1 DA A 7 -6.494 7.838 9.163 1.00 0.00 O +ATOM 192 OP2 DA A 7 -6.713 10.409 8.655 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.459 9.308 8.505 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.951 10.507 7.930 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.769 11.247 8.681 1.00 0.00 H +ATOM 196 H5'' DA A 7 -4.578 10.962 7.128 1.00 0.00 H +ATOM 197 C4' DA A 7 -2.605 10.145 7.342 1.00 0.00 C +ATOM 198 H4' DA A 7 -2.064 9.679 8.111 1.00 0.00 H +ATOM 199 O4' DA A 7 -2.607 9.306 6.194 1.00 0.00 O +ATOM 200 C1' DA A 7 -1.796 9.874 5.127 1.00 0.00 C +ATOM 201 H1' DA A 7 -1.215 9.122 4.554 1.00 0.00 H +ATOM 202 N9 DA A 7 -2.673 10.457 4.073 1.00 0.00 N +ATOM 203 C8 DA A 7 -3.990 10.816 4.163 1.00 0.00 C +ATOM 204 H8 DA A 7 -4.665 10.697 5.049 1.00 0.00 H +ATOM 205 N7 DA A 7 -4.512 11.118 2.965 1.00 0.00 N +ATOM 206 C5 DA A 7 -3.455 10.917 1.999 1.00 0.00 C +ATOM 207 C6 DA A 7 -3.288 10.856 0.609 1.00 0.00 C +ATOM 208 N6 DA A 7 -4.206 10.781 -0.301 1.00 0.00 N +ATOM 209 H61 DA A 7 -3.729 10.418 -1.060 1.00 0.00 H +ATOM 210 H62 DA A 7 -4.929 10.155 0.033 1.00 0.00 H +ATOM 211 N1 DA A 7 -2.156 10.566 -0.004 1.00 0.00 N +ATOM 212 C2 DA A 7 -1.099 10.303 0.810 1.00 0.00 C +ATOM 213 H2 DA A 7 -0.213 9.926 0.415 1.00 0.00 H +ATOM 214 N3 DA A 7 -1.089 10.362 2.177 1.00 0.00 N +ATOM 215 C4 DA A 7 -2.304 10.671 2.721 1.00 0.00 C +ATOM 216 C3' DA A 7 -1.795 11.425 6.973 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.522 12.110 6.530 1.00 0.00 H +ATOM 218 C2' DA A 7 -0.917 10.935 5.779 1.00 0.00 C +ATOM 219 H2' DA A 7 -0.648 11.711 5.049 1.00 0.00 H +ATOM 220 H2'' DA A 7 -0.025 10.399 6.202 1.00 0.00 H +ATOM 221 O3' DA A 7 -0.882 11.978 7.924 1.00 0.00 O +ATOM 222 P DA A 8 0.068 13.234 7.690 1.00 0.00 P +ATOM 223 OP1 DA A 8 0.697 13.449 9.021 1.00 0.00 O +ATOM 224 OP2 DA A 8 -0.803 14.262 7.149 1.00 0.00 O +ATOM 225 O5' DA A 8 1.245 12.890 6.677 1.00 0.00 O +ATOM 226 C5' DA A 8 2.327 12.069 7.030 1.00 0.00 C +ATOM 227 H5' DA A 8 2.848 12.556 7.889 1.00 0.00 H +ATOM 228 H5'' DA A 8 1.815 11.204 7.448 1.00 0.00 H +ATOM 229 C4' DA A 8 3.224 11.481 5.891 1.00 0.00 C +ATOM 230 H4' DA A 8 4.200 10.999 6.249 1.00 0.00 H +ATOM 231 O4' DA A 8 2.635 10.536 5.071 1.00 0.00 O +ATOM 232 C1' DA A 8 3.605 10.280 4.034 1.00 0.00 C +ATOM 233 H1' DA A 8 4.399 9.617 4.368 1.00 0.00 H +ATOM 234 N9 DA A 8 2.799 9.550 2.978 1.00 0.00 N +ATOM 235 C8 DA A 8 1.993 8.408 3.228 1.00 0.00 C +ATOM 236 H8 DA A 8 1.977 7.965 4.219 1.00 0.00 H +ATOM 237 N7 DA A 8 1.481 7.927 2.120 1.00 0.00 N +ATOM 238 C5 DA A 8 2.037 8.707 1.094 1.00 0.00 C +ATOM 239 C6 DA A 8 1.933 8.707 -0.347 1.00 0.00 C +ATOM 240 N6 DA A 8 1.234 7.840 -1.015 1.00 0.00 N +ATOM 241 H61 DA A 8 1.197 7.882 -2.028 1.00 0.00 H +ATOM 242 H62 DA A 8 0.660 7.167 -0.460 1.00 0.00 H +ATOM 243 N1 DA A 8 2.530 9.659 -1.060 1.00 0.00 N +ATOM 244 C2 DA A 8 3.357 10.459 -0.445 1.00 0.00 C +ATOM 245 H2 DA A 8 3.921 11.139 -1.019 1.00 0.00 H +ATOM 246 N3 DA A 8 3.585 10.535 0.836 1.00 0.00 N +ATOM 247 C4 DA A 8 2.839 9.680 1.603 1.00 0.00 C +ATOM 248 C3' DA A 8 3.598 12.533 4.888 1.00 0.00 C +ATOM 249 H3' DA A 8 2.730 13.167 4.662 1.00 0.00 H +ATOM 250 C2' DA A 8 4.035 11.703 3.645 1.00 0.00 C +ATOM 251 H2' DA A 8 3.558 12.124 2.809 1.00 0.00 H +ATOM 252 H2'' DA A 8 5.149 11.775 3.567 1.00 0.00 H +ATOM 253 O3' DA A 8 4.785 13.356 5.208 1.00 0.00 O +ATOM 254 HO3' DA A 8 5.568 12.986 4.818 1.00 0.00 H TER 255 DA A 8 -ATOM 256 HO5' DA B 1 -6.860 -0.184 10.959 1.00 0.00 H -ATOM 257 O5' DA B 1 -6.915 0.430 11.687 1.00 0.00 O -ATOM 258 C5' DA B 1 -6.416 1.735 11.349 1.00 0.00 C -ATOM 259 H5' DA B 1 -5.421 2.016 11.703 1.00 0.00 H -ATOM 260 H5'' DA B 1 -7.108 2.364 11.881 1.00 0.00 H -ATOM 261 C4' DA B 1 -6.604 2.192 9.871 1.00 0.00 C -ATOM 262 H4' DA B 1 -7.642 2.189 9.627 1.00 0.00 H -ATOM 263 O4' DA B 1 -5.922 1.298 8.943 1.00 0.00 O -ATOM 264 C1' DA B 1 -4.636 1.813 8.692 1.00 0.00 C -ATOM 265 H1' DA B 1 -3.970 1.196 9.275 1.00 0.00 H -ATOM 266 N9 DA B 1 -4.278 1.923 7.295 1.00 0.00 N -ATOM 267 C8 DA B 1 -4.401 3.020 6.504 1.00 0.00 C -ATOM 268 H8 DA B 1 -4.972 3.933 6.787 1.00 0.00 H -ATOM 269 N7 DA B 1 -4.110 2.812 5.243 1.00 0.00 N -ATOM 270 C5 DA B 1 -3.392 1.565 5.280 1.00 0.00 C -ATOM 271 C6 DA B 1 -2.690 0.718 4.369 1.00 0.00 C -ATOM 272 N6 DA B 1 -2.384 1.101 3.148 1.00 0.00 N -ATOM 273 H61 DA B 1 -1.808 0.448 2.610 1.00 0.00 H -ATOM 274 H62 DA B 1 -2.919 1.850 2.747 1.00 0.00 H -ATOM 275 N1 DA B 1 -2.303 -0.447 4.804 1.00 0.00 N -ATOM 276 C2 DA B 1 -2.543 -0.864 6.040 1.00 0.00 C -ATOM 277 H2 DA B 1 -2.184 -1.878 6.239 1.00 0.00 H -ATOM 278 N3 DA B 1 -3.154 -0.194 7.000 1.00 0.00 N -ATOM 279 C4 DA B 1 -3.610 0.982 6.534 1.00 0.00 C -ATOM 280 C3' DA B 1 -6.010 3.611 9.604 1.00 0.00 C -ATOM 281 H3' DA B 1 -6.338 3.991 8.663 1.00 0.00 H -ATOM 282 C2' DA B 1 -4.532 3.181 9.449 1.00 0.00 C -ATOM 283 H2' DA B 1 -3.992 3.965 8.881 1.00 0.00 H -ATOM 284 H2'' DA B 1 -4.041 3.091 10.384 1.00 0.00 H -ATOM 285 O3' DA B 1 -6.140 4.607 10.573 1.00 0.00 O -ATOM 286 P DA B 2 -7.633 5.208 10.917 1.00 0.00 P -ATOM 287 OP1 DA B 2 -7.619 5.802 12.222 1.00 0.00 O -ATOM 288 OP2 DA B 2 -8.679 4.221 10.478 1.00 0.00 O -ATOM 289 O5' DA B 2 -7.801 6.460 9.833 1.00 0.00 O -ATOM 290 C5' DA B 2 -7.736 6.244 8.389 1.00 0.00 C -ATOM 291 H5' DA B 2 -7.905 5.243 8.057 1.00 0.00 H -ATOM 292 H5'' DA B 2 -8.361 6.922 7.794 1.00 0.00 H -ATOM 293 C4' DA B 2 -6.316 6.675 7.981 1.00 0.00 C -ATOM 294 H4' DA B 2 -5.482 6.303 8.523 1.00 0.00 H -ATOM 295 O4' DA B 2 -6.083 6.103 6.714 1.00 0.00 O -ATOM 296 C1' DA B 2 -5.061 6.824 6.024 1.00 0.00 C -ATOM 297 H1' DA B 2 -4.119 6.516 6.505 1.00 0.00 H -ATOM 298 N9 DA B 2 -5.056 6.579 4.594 1.00 0.00 N -ATOM 299 C8 DA B 2 -5.713 5.533 3.937 1.00 0.00 C -ATOM 300 H8 DA B 2 -6.403 4.854 4.397 1.00 0.00 H -ATOM 301 N7 DA B 2 -5.424 5.445 2.676 1.00 0.00 N -ATOM 302 C5 DA B 2 -4.526 6.504 2.458 1.00 0.00 C -ATOM 303 C6 DA B 2 -3.743 6.937 1.364 1.00 0.00 C -ATOM 304 N6 DA B 2 -3.557 6.284 0.185 1.00 0.00 N -ATOM 305 H61 DA B 2 -2.803 6.584 -0.489 1.00 0.00 H -ATOM 306 H62 DA B 2 -3.901 5.374 0.077 1.00 0.00 H -ATOM 307 N1 DA B 2 -3.048 8.044 1.367 1.00 0.00 N -ATOM 308 C2 DA B 2 -2.985 8.698 2.571 1.00 0.00 C -ATOM 309 H2 DA B 2 -2.242 9.551 2.673 1.00 0.00 H -ATOM 310 N3 DA B 2 -3.573 8.377 3.744 1.00 0.00 N -ATOM 311 C4 DA B 2 -4.260 7.221 3.625 1.00 0.00 C -ATOM 312 C3' DA B 2 -6.059 8.218 7.813 1.00 0.00 C -ATOM 313 H3' DA B 2 -6.949 8.792 7.766 1.00 0.00 H -ATOM 314 C2' DA B 2 -5.471 8.266 6.392 1.00 0.00 C -ATOM 315 H2' DA B 2 -6.201 8.760 5.738 1.00 0.00 H -ATOM 316 H2'' DA B 2 -4.614 8.939 6.276 1.00 0.00 H -ATOM 317 O3' DA B 2 -5.064 8.730 8.701 1.00 0.00 O -ATOM 318 P DA B 3 -4.629 10.288 8.740 1.00 0.00 P -ATOM 319 OP1 DA B 3 -4.264 10.592 10.126 1.00 0.00 O -ATOM 320 OP2 DA B 3 -5.673 11.066 8.106 1.00 0.00 O -ATOM 321 O5' DA B 3 -3.277 10.448 7.906 1.00 0.00 O -ATOM 322 C5' DA B 3 -2.331 9.442 7.825 1.00 0.00 C -ATOM 323 H5' DA B 3 -2.254 8.953 8.810 1.00 0.00 H -ATOM 324 H5'' DA B 3 -2.647 8.714 7.094 1.00 0.00 H -ATOM 325 C4' DA B 3 -0.954 10.008 7.404 1.00 0.00 C -ATOM 326 H4' DA B 3 -0.684 10.766 8.125 1.00 0.00 H -ATOM 327 O4' DA B 3 0.065 9.040 7.543 1.00 0.00 O -ATOM 328 C1' DA B 3 0.436 8.572 6.254 1.00 0.00 C -ATOM 329 H1' DA B 3 1.449 8.204 6.365 1.00 0.00 H -ATOM 330 N9 DA B 3 -0.446 7.465 5.828 1.00 0.00 N -ATOM 331 C8 DA B 3 -1.238 6.619 6.587 1.00 0.00 C -ATOM 332 H8 DA B 3 -1.333 6.811 7.648 1.00 0.00 H -ATOM 333 N7 DA B 3 -1.981 5.765 5.923 1.00 0.00 N -ATOM 334 C5 DA B 3 -1.424 5.862 4.648 1.00 0.00 C -ATOM 335 C6 DA B 3 -1.500 5.106 3.480 1.00 0.00 C -ATOM 336 N6 DA B 3 -2.283 4.091 3.255 1.00 0.00 N -ATOM 337 H61 DA B 3 -2.257 3.682 2.305 1.00 0.00 H -ATOM 338 H62 DA B 3 -2.755 3.679 4.088 1.00 0.00 H -ATOM 339 N1 DA B 3 -0.752 5.338 2.454 1.00 0.00 N -ATOM 340 C2 DA B 3 0.098 6.321 2.460 1.00 0.00 C -ATOM 341 H2 DA B 3 0.728 6.476 1.572 1.00 0.00 H -ATOM 342 N3 DA B 3 0.305 7.161 3.515 1.00 0.00 N -ATOM 343 C4 DA B 3 -0.419 6.821 4.602 1.00 0.00 C -ATOM 344 C3' DA B 3 -0.905 10.601 5.993 1.00 0.00 C -ATOM 345 H3' DA B 3 -1.746 10.357 5.461 1.00 0.00 H -ATOM 346 C2' DA B 3 0.278 9.776 5.425 1.00 0.00 C -ATOM 347 H2' DA B 3 0.182 9.500 4.364 1.00 0.00 H -ATOM 348 H2'' DA B 3 1.241 10.312 5.463 1.00 0.00 H -ATOM 349 O3' DA B 3 -0.677 12.035 6.001 1.00 0.00 O -ATOM 350 HO3' DA B 3 -1.215 12.531 6.635 1.00 0.00 H +ATOM 256 HO5' DA B 1 -4.710 -10.464 6.284 1.00 0.00 H +ATOM 257 O5' DA B 1 -4.783 -10.824 5.383 1.00 0.00 O +ATOM 258 C5' DA B 1 -5.191 -9.655 4.634 1.00 0.00 C +ATOM 259 H5' DA B 1 -6.063 -9.207 5.121 1.00 0.00 H +ATOM 260 H5'' DA B 1 -5.635 -9.933 3.692 1.00 0.00 H +ATOM 261 C4' DA B 1 -4.012 -8.678 4.454 1.00 0.00 C +ATOM 262 H4' DA B 1 -3.447 -8.426 5.395 1.00 0.00 H +ATOM 263 O4' DA B 1 -3.146 -9.327 3.597 1.00 0.00 O +ATOM 264 C1' DA B 1 -2.526 -8.375 2.689 1.00 0.00 C +ATOM 265 H1' DA B 1 -1.743 -7.832 3.143 1.00 0.00 H +ATOM 266 N9 DA B 1 -1.939 -9.084 1.497 1.00 0.00 N +ATOM 267 C8 DA B 1 -2.393 -9.229 0.222 1.00 0.00 C +ATOM 268 H8 DA B 1 -3.397 -8.986 -0.002 1.00 0.00 H +ATOM 269 N7 DA B 1 -1.524 -9.783 -0.559 1.00 0.00 N +ATOM 270 C5 DA B 1 -0.373 -9.922 0.218 1.00 0.00 C +ATOM 271 C6 DA B 1 0.956 -10.318 -0.053 1.00 0.00 C +ATOM 272 N6 DA B 1 1.527 -10.624 -1.175 1.00 0.00 N +ATOM 273 H61 DA B 1 2.484 -10.282 -1.139 1.00 0.00 H +ATOM 274 H62 DA B 1 1.088 -10.153 -1.966 1.00 0.00 H +ATOM 275 N1 DA B 1 1.794 -10.461 0.896 1.00 0.00 N +ATOM 276 C2 DA B 1 1.405 -10.088 2.099 1.00 0.00 C +ATOM 277 H2 DA B 1 2.123 -10.163 2.821 1.00 0.00 H +ATOM 278 N3 DA B 1 0.261 -9.561 2.582 1.00 0.00 N +ATOM 279 C4 DA B 1 -0.636 -9.557 1.520 1.00 0.00 C +ATOM 280 C3' DA B 1 -4.413 -7.315 3.760 1.00 0.00 C +ATOM 281 H3' DA B 1 -5.518 -7.236 3.663 1.00 0.00 H +ATOM 282 C2' DA B 1 -3.629 -7.382 2.401 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.335 -7.767 1.686 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.344 -6.378 2.181 1.00 0.00 H +ATOM 285 O3' DA B 1 -3.973 -6.149 4.402 1.00 0.00 O +ATOM 286 P DA B 2 -4.929 -4.822 4.470 1.00 0.00 P +ATOM 287 OP1 DA B 2 -4.291 -3.761 5.260 1.00 0.00 O +ATOM 288 OP2 DA B 2 -6.255 -5.369 4.922 1.00 0.00 O +ATOM 289 O5' DA B 2 -5.164 -4.314 2.932 1.00 0.00 O +ATOM 290 C5' DA B 2 -4.162 -3.586 2.206 1.00 0.00 C +ATOM 291 H5' DA B 2 -3.436 -4.332 1.818 1.00 0.00 H +ATOM 292 H5'' DA B 2 -3.516 -2.997 2.869 1.00 0.00 H +ATOM 293 C4' DA B 2 -4.813 -2.789 1.109 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.135 -3.469 0.365 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.871 -1.864 1.499 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.419 -0.538 1.229 1.00 0.00 C +ATOM 297 H1' DA B 2 -6.294 0.104 1.018 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.830 0.073 2.434 1.00 0.00 N +ATOM 299 C8 DA B 2 -4.711 -0.424 3.696 1.00 0.00 C +ATOM 300 H8 DA B 2 -5.050 -1.390 3.881 1.00 0.00 H +ATOM 301 N7 DA B 2 -3.943 0.293 4.489 1.00 0.00 N +ATOM 302 C5 DA B 2 -3.803 1.480 3.800 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.253 2.759 4.036 1.00 0.00 C +ATOM 304 N6 DA B 2 -2.372 2.983 5.023 1.00 0.00 N +ATOM 305 H61 DA B 2 -1.797 3.804 4.959 1.00 0.00 H +ATOM 306 H62 DA B 2 -2.019 2.115 5.395 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.404 3.759 3.200 1.00 0.00 N +ATOM 308 C2 DA B 2 -3.947 3.533 1.998 1.00 0.00 C +ATOM 309 H2 DA B 2 -3.998 4.376 1.360 1.00 0.00 H +ATOM 310 N3 DA B 2 -4.454 2.351 1.603 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.382 1.390 2.572 1.00 0.00 C +ATOM 312 C3' DA B 2 -3.720 -2.037 0.292 1.00 0.00 C +ATOM 313 H3' DA B 2 -2.842 -1.751 0.912 1.00 0.00 H +ATOM 314 C2' DA B 2 -4.476 -0.718 0.108 1.00 0.00 C +ATOM 315 H2' DA B 2 -3.790 0.130 0.022 1.00 0.00 H +ATOM 316 H2'' DA B 2 -5.177 -0.820 -0.793 1.00 0.00 H +ATOM 317 O3' DA B 2 -3.283 -2.855 -0.796 1.00 0.00 O +ATOM 318 P DA B 3 -3.416 -2.601 -2.373 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.775 -2.077 -2.753 1.00 0.00 O +ATOM 320 OP2 DA B 3 -2.834 -3.768 -3.109 1.00 0.00 O +ATOM 321 O5' DA B 3 -2.524 -1.339 -2.604 1.00 0.00 O +ATOM 322 C5' DA B 3 -1.114 -1.367 -2.478 1.00 0.00 C +ATOM 323 H5' DA B 3 -0.870 -1.946 -1.545 1.00 0.00 H +ATOM 324 H5'' DA B 3 -0.680 -1.923 -3.329 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.461 -0.009 -2.474 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.798 0.490 -3.370 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.849 0.804 -1.399 1.00 0.00 O +ATOM 328 C1' DA B 3 0.251 0.910 -0.477 1.00 0.00 C +ATOM 329 H1' DA B 3 0.373 1.996 -0.292 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.219 0.394 0.812 1.00 0.00 N +ATOM 331 C8 DA B 3 -0.872 1.192 1.759 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.013 2.205 1.674 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.238 0.574 2.821 1.00 0.00 N +ATOM 334 C5 DA B 3 -0.903 -0.731 2.534 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.144 -1.901 3.255 1.00 0.00 C +ATOM 336 N6 DA B 3 -1.774 -1.921 4.379 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.153 -2.807 4.684 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.278 -1.101 4.590 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.716 -3.094 2.766 1.00 0.00 N +ATOM 340 C2 DA B 3 -0.029 -3.078 1.632 1.00 0.00 C +ATOM 341 H2 DA B 3 0.345 -4.024 1.199 1.00 0.00 H +ATOM 342 N3 DA B 3 0.185 -2.068 0.850 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.265 -0.876 1.326 1.00 0.00 C +ATOM 344 C3' DA B 3 1.094 0.044 -2.584 1.00 0.00 C +ATOM 345 H3' DA B 3 1.463 -0.890 -2.992 1.00 0.00 H +ATOM 346 C2' DA B 3 1.380 0.260 -1.191 1.00 0.00 C +ATOM 347 H2' DA B 3 1.460 -0.711 -0.717 1.00 0.00 H +ATOM 348 H2'' DA B 3 2.325 0.762 -1.077 1.00 0.00 H +ATOM 349 O3' DA B 3 1.549 1.167 -3.221 1.00 0.00 O +ATOM 350 HO3' DA B 3 1.567 1.934 -2.618 1.00 0.00 H TER 351 DA B 3 -ATOM 352 HO5' DC C 1 2.087 4.912 -0.140 1.00 0.00 H -ATOM 353 O5' DC C 1 2.645 5.670 0.033 1.00 0.00 O -ATOM 354 C5' DC C 1 3.921 5.167 0.353 1.00 0.00 C -ATOM 355 H5' DC C 1 3.894 4.934 1.412 1.00 0.00 H -ATOM 356 H5'' DC C 1 4.640 6.000 0.357 1.00 0.00 H -ATOM 357 C4' DC C 1 4.548 4.063 -0.495 1.00 0.00 C -ATOM 358 H4' DC C 1 5.620 4.014 -0.326 1.00 0.00 H -ATOM 359 O4' DC C 1 4.055 2.762 -0.227 1.00 0.00 O -ATOM 360 C1' DC C 1 3.664 2.206 -1.480 1.00 0.00 C -ATOM 361 H1' DC C 1 4.595 1.894 -1.925 1.00 0.00 H -ATOM 362 N1 DC C 1 2.740 1.028 -1.481 1.00 0.00 N -ATOM 363 C6 DC C 1 2.077 0.643 -0.327 1.00 0.00 C -ATOM 364 H6 DC C 1 2.208 1.305 0.579 1.00 0.00 H -ATOM 365 C5 DC C 1 1.326 -0.509 -0.338 1.00 0.00 C -ATOM 366 H5 DC C 1 0.820 -0.888 0.539 1.00 0.00 H -ATOM 367 C4 DC C 1 1.162 -1.142 -1.578 1.00 0.00 C -ATOM 368 N4 DC C 1 0.339 -2.148 -1.654 1.00 0.00 N -ATOM 369 H41 DC C 1 0.116 -2.454 -2.586 1.00 0.00 H -ATOM 370 H42 DC C 1 -0.158 -2.438 -0.830 1.00 0.00 H -ATOM 371 N3 DC C 1 1.792 -0.757 -2.671 1.00 0.00 N -ATOM 372 C2 DC C 1 2.631 0.269 -2.644 1.00 0.00 C -ATOM 373 O2 DC C 1 3.297 0.482 -3.637 1.00 0.00 O -ATOM 374 C3' DC C 1 4.295 4.513 -1.920 1.00 0.00 C -ATOM 375 H3' DC C 1 3.822 5.502 -2.069 1.00 0.00 H -ATOM 376 C2' DC C 1 3.177 3.438 -2.269 1.00 0.00 C -ATOM 377 H2' DC C 1 2.234 3.860 -1.947 1.00 0.00 H -ATOM 378 H2'' DC C 1 3.136 3.155 -3.289 1.00 0.00 H -ATOM 379 O3' DC C 1 5.433 4.290 -2.712 1.00 0.00 O -ATOM 380 P DC C 2 6.417 5.444 -3.055 1.00 0.00 P -ATOM 381 OP1 DC C 2 7.754 4.941 -3.487 1.00 0.00 O -ATOM 382 OP2 DC C 2 6.398 6.417 -1.955 1.00 0.00 O -ATOM 383 O5' DC C 2 5.750 6.240 -4.211 1.00 0.00 O -ATOM 384 C5' DC C 2 5.219 7.542 -4.141 1.00 0.00 C -ATOM 385 H5' DC C 2 6.065 8.172 -3.978 1.00 0.00 H -ATOM 386 H5'' DC C 2 4.619 7.619 -3.248 1.00 0.00 H -ATOM 387 C4' DC C 2 4.590 8.032 -5.442 1.00 0.00 C -ATOM 388 H4' DC C 2 5.217 7.608 -6.220 1.00 0.00 H -ATOM 389 O4' DC C 2 3.265 7.489 -5.623 1.00 0.00 O -ATOM 390 C1' DC C 2 2.248 8.433 -5.366 1.00 0.00 C -ATOM 391 H1' DC C 2 1.581 8.459 -6.231 1.00 0.00 H -ATOM 392 N1 DC C 2 1.432 8.117 -4.133 1.00 0.00 N -ATOM 393 C6 DC C 2 1.580 6.929 -3.449 1.00 0.00 C -ATOM 394 H6 DC C 2 2.292 6.220 -3.776 1.00 0.00 H -ATOM 395 C5 DC C 2 0.632 6.573 -2.505 1.00 0.00 C -ATOM 396 H5 DC C 2 0.607 5.584 -2.001 1.00 0.00 H -ATOM 397 C4 DC C 2 -0.347 7.541 -2.193 1.00 0.00 C -ATOM 398 N4 DC C 2 -1.055 7.390 -1.136 1.00 0.00 N -ATOM 399 H41 DC C 2 -0.715 6.701 -0.500 1.00 0.00 H -ATOM 400 H42 DC C 2 -1.697 8.007 -0.818 1.00 0.00 H -ATOM 401 N3 DC C 2 -0.433 8.733 -2.835 1.00 0.00 N -ATOM 402 C2 DC C 2 0.439 9.049 -3.810 1.00 0.00 C -ATOM 403 O2 DC C 2 0.282 10.125 -4.401 1.00 0.00 O -ATOM 404 C3' DC C 2 4.439 9.547 -5.556 1.00 0.00 C -ATOM 405 H3' DC C 2 5.024 9.972 -4.839 1.00 0.00 H -ATOM 406 C2' DC C 2 3.005 9.781 -5.170 1.00 0.00 C -ATOM 407 H2' DC C 2 3.021 10.161 -4.143 1.00 0.00 H -ATOM 408 H2'' DC C 2 2.505 10.660 -5.612 1.00 0.00 H -ATOM 409 O3' DC C 2 4.675 10.047 -6.955 1.00 0.00 O -ATOM 410 P DC C 3 6.158 10.364 -7.558 1.00 0.00 P -ATOM 411 OP1 DC C 3 6.991 10.777 -6.400 1.00 0.00 O -ATOM 412 OP2 DC C 3 6.038 11.309 -8.742 1.00 0.00 O -ATOM 413 O5' DC C 3 6.706 9.001 -8.117 1.00 0.00 O -ATOM 414 C5' DC C 3 7.631 8.142 -7.387 1.00 0.00 C -ATOM 415 H5' DC C 3 8.571 8.683 -7.376 1.00 0.00 H -ATOM 416 H5'' DC C 3 7.306 8.137 -6.328 1.00 0.00 H -ATOM 417 C4' DC C 3 7.845 6.677 -7.857 1.00 0.00 C -ATOM 418 H4' DC C 3 8.822 6.370 -7.639 1.00 0.00 H -ATOM 419 O4' DC C 3 6.963 5.717 -7.268 1.00 0.00 O -ATOM 420 C1' DC C 3 6.771 4.688 -8.260 1.00 0.00 C -ATOM 421 H1' DC C 3 7.703 4.253 -8.482 1.00 0.00 H -ATOM 422 N1 DC C 3 5.732 3.710 -7.829 1.00 0.00 N -ATOM 423 C6 DC C 3 5.516 3.583 -6.454 1.00 0.00 C -ATOM 424 H6 DC C 3 5.899 4.287 -5.718 1.00 0.00 H -ATOM 425 C5 DC C 3 4.756 2.601 -5.967 1.00 0.00 C -ATOM 426 H5 DC C 3 4.635 2.604 -4.910 1.00 0.00 H -ATOM 427 C4 DC C 3 4.256 1.644 -6.850 1.00 0.00 C -ATOM 428 N4 DC C 3 3.585 0.632 -6.415 1.00 0.00 N -ATOM 429 H41 DC C 3 3.349 0.682 -5.421 1.00 0.00 H -ATOM 430 H42 DC C 3 3.111 0.034 -7.077 1.00 0.00 H -ATOM 431 N3 DC C 3 4.492 1.729 -8.176 1.00 0.00 N -ATOM 432 C2 DC C 3 5.218 2.752 -8.688 1.00 0.00 C -ATOM 433 O2 DC C 3 5.429 2.828 -9.929 1.00 0.00 O -ATOM 434 C3' DC C 3 7.760 6.499 -9.366 1.00 0.00 C -ATOM 435 H3' DC C 3 7.611 7.503 -9.838 1.00 0.00 H -ATOM 436 C2' DC C 3 6.556 5.597 -9.391 1.00 0.00 C -ATOM 437 H2' DC C 3 5.647 6.206 -9.273 1.00 0.00 H -ATOM 438 H2'' DC C 3 6.361 5.081 -10.331 1.00 0.00 H -ATOM 439 O3' DC C 3 8.814 5.877 -10.039 1.00 0.00 O -ATOM 440 HO3' DC C 3 9.275 5.345 -9.356 1.00 0.00 H +ATOM 352 HO5' DC C 1 3.112 -2.373 -2.346 1.00 0.00 H +ATOM 353 O5' DC C 1 3.714 -2.464 -3.100 1.00 0.00 O +ATOM 354 C5' DC C 1 2.999 -2.528 -4.323 1.00 0.00 C +ATOM 355 H5' DC C 1 3.541 -2.893 -5.188 1.00 0.00 H +ATOM 356 H5'' DC C 1 2.688 -1.432 -4.434 1.00 0.00 H +ATOM 357 C4' DC C 1 1.788 -3.417 -4.235 1.00 0.00 C +ATOM 358 H4' DC C 1 1.288 -3.024 -3.405 1.00 0.00 H +ATOM 359 O4' DC C 1 2.040 -4.769 -3.936 1.00 0.00 O +ATOM 360 C1' DC C 1 0.802 -5.513 -4.233 1.00 0.00 C +ATOM 361 H1' DC C 1 1.033 -6.480 -4.666 1.00 0.00 H +ATOM 362 N1 DC C 1 0.338 -5.765 -2.839 1.00 0.00 N +ATOM 363 C6 DC C 1 -0.258 -4.839 -2.055 1.00 0.00 C +ATOM 364 H6 DC C 1 -0.647 -3.916 -2.500 1.00 0.00 H +ATOM 365 C5 DC C 1 -0.559 -5.104 -0.758 1.00 0.00 C +ATOM 366 H5 DC C 1 -1.159 -4.390 -0.191 1.00 0.00 H +ATOM 367 C4 DC C 1 -0.042 -6.309 -0.228 1.00 0.00 C +ATOM 368 N4 DC C 1 -0.047 -6.508 1.077 1.00 0.00 N +ATOM 369 H41 DC C 1 0.332 -7.386 1.376 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.498 -5.854 1.681 1.00 0.00 H +ATOM 371 N3 DC C 1 0.477 -7.275 -0.941 1.00 0.00 N +ATOM 372 C2 DC C 1 0.621 -7.045 -2.323 1.00 0.00 C +ATOM 373 O2 DC C 1 0.989 -7.998 -3.009 1.00 0.00 O +ATOM 374 C3' DC C 1 0.797 -3.423 -5.470 1.00 0.00 C +ATOM 375 H3' DC C 1 0.161 -2.479 -5.434 1.00 0.00 H +ATOM 376 C2' DC C 1 -0.081 -4.629 -5.060 1.00 0.00 C +ATOM 377 H2' DC C 1 -0.983 -4.227 -4.549 1.00 0.00 H +ATOM 378 H2'' DC C 1 -0.458 -5.244 -5.872 1.00 0.00 H +ATOM 379 O3' DC C 1 1.374 -3.536 -6.746 1.00 0.00 O +ATOM 380 P DC C 2 0.744 -2.879 -8.033 1.00 0.00 P +ATOM 381 OP1 DC C 2 -0.600 -3.481 -8.327 1.00 0.00 O +ATOM 382 OP2 DC C 2 1.826 -2.840 -9.042 1.00 0.00 O +ATOM 383 O5' DC C 2 0.475 -1.388 -7.582 1.00 0.00 O +ATOM 384 C5' DC C 2 -0.626 -0.610 -8.124 1.00 0.00 C +ATOM 385 H5' DC C 2 -0.886 -0.957 -9.096 1.00 0.00 H +ATOM 386 H5'' DC C 2 -0.213 0.396 -8.388 1.00 0.00 H +ATOM 387 C4' DC C 2 -1.879 -0.459 -7.286 1.00 0.00 C +ATOM 388 H4' DC C 2 -2.200 -1.530 -7.241 1.00 0.00 H +ATOM 389 O4' DC C 2 -1.698 -0.066 -5.911 1.00 0.00 O +ATOM 390 C1' DC C 2 -3.006 0.178 -5.421 1.00 0.00 C +ATOM 391 H1' DC C 2 -3.364 -0.738 -4.842 1.00 0.00 H +ATOM 392 N1 DC C 2 -3.159 1.326 -4.423 1.00 0.00 N +ATOM 393 C6 DC C 2 -3.871 1.113 -3.303 1.00 0.00 C +ATOM 394 H6 DC C 2 -4.449 0.253 -3.181 1.00 0.00 H +ATOM 395 C5 DC C 2 -3.882 1.934 -2.235 1.00 0.00 C +ATOM 396 H5 DC C 2 -4.540 1.648 -1.376 1.00 0.00 H +ATOM 397 C4 DC C 2 -2.967 3.099 -2.298 1.00 0.00 C +ATOM 398 N4 DC C 2 -2.666 3.870 -1.291 1.00 0.00 N +ATOM 399 H41 DC C 2 -2.018 4.638 -1.544 1.00 0.00 H +ATOM 400 H42 DC C 2 -2.767 3.511 -0.434 1.00 0.00 H +ATOM 401 N3 DC C 2 -2.379 3.394 -3.493 1.00 0.00 N +ATOM 402 C2 DC C 2 -2.422 2.497 -4.527 1.00 0.00 C +ATOM 403 O2 DC C 2 -1.993 2.776 -5.539 1.00 0.00 O +ATOM 404 C3' DC C 2 -2.915 0.576 -7.718 1.00 0.00 C +ATOM 405 H3' DC C 2 -2.463 1.538 -7.672 1.00 0.00 H +ATOM 406 C2' DC C 2 -3.916 0.382 -6.637 1.00 0.00 C +ATOM 407 H2' DC C 2 -4.546 1.268 -6.464 1.00 0.00 H +ATOM 408 H2'' DC C 2 -4.575 -0.498 -6.840 1.00 0.00 H +ATOM 409 O3' DC C 2 -3.557 0.397 -9.003 1.00 0.00 O +ATOM 410 P DC C 3 -4.065 1.570 -10.030 1.00 0.00 P +ATOM 411 OP1 DC C 3 -4.721 2.758 -9.336 1.00 0.00 O +ATOM 412 OP2 DC C 3 -4.810 0.899 -11.100 1.00 0.00 O +ATOM 413 O5' DC C 3 -2.759 2.031 -10.862 1.00 0.00 O +ATOM 414 C5' DC C 3 -2.324 3.326 -10.897 1.00 0.00 C +ATOM 415 H5' DC C 3 -1.715 3.360 -11.796 1.00 0.00 H +ATOM 416 H5'' DC C 3 -3.155 3.859 -11.133 1.00 0.00 H +ATOM 417 C4' DC C 3 -1.606 3.913 -9.674 1.00 0.00 C +ATOM 418 H4' DC C 3 -2.456 4.239 -9.068 1.00 0.00 H +ATOM 419 O4' DC C 3 -0.800 2.999 -8.952 1.00 0.00 O +ATOM 420 C1' DC C 3 -0.105 3.733 -8.008 1.00 0.00 C +ATOM 421 H1' DC C 3 -0.648 3.863 -7.072 1.00 0.00 H +ATOM 422 N1 DC C 3 1.161 3.004 -7.680 1.00 0.00 N +ATOM 423 C6 DC C 3 1.077 2.257 -6.540 1.00 0.00 C +ATOM 424 H6 DC C 3 0.246 2.354 -5.756 1.00 0.00 H +ATOM 425 C5 DC C 3 1.903 1.221 -6.379 1.00 0.00 C +ATOM 426 H5 DC C 3 1.768 0.597 -5.502 1.00 0.00 H +ATOM 427 C4 DC C 3 2.696 0.846 -7.529 1.00 0.00 C +ATOM 428 N4 DC C 3 3.269 -0.331 -7.575 1.00 0.00 N +ATOM 429 H41 DC C 3 3.490 -0.472 -8.558 1.00 0.00 H +ATOM 430 H42 DC C 3 2.866 -1.084 -7.093 1.00 0.00 H +ATOM 431 N3 DC C 3 2.867 1.561 -8.554 1.00 0.00 N +ATOM 432 C2 DC C 3 2.120 2.672 -8.669 1.00 0.00 C +ATOM 433 O2 DC C 3 2.340 3.493 -9.537 1.00 0.00 O +ATOM 434 C3' DC C 3 -0.597 5.032 -10.014 1.00 0.00 C +ATOM 435 H3' DC C 3 0.217 4.576 -10.635 1.00 0.00 H +ATOM 436 C2' DC C 3 -0.012 5.129 -8.616 1.00 0.00 C +ATOM 437 H2' DC C 3 0.977 5.498 -8.679 1.00 0.00 H +ATOM 438 H2'' DC C 3 -0.615 5.841 -7.998 1.00 0.00 H +ATOM 439 O3' DC C 3 -1.111 6.254 -10.549 1.00 0.00 O +ATOM 440 HO3' DC C 3 -1.637 5.966 -11.300 1.00 0.00 H TER 441 DC C 3 -ATOM 442 HO5' DG D 1 -0.620 -5.780 8.070 1.00 0.00 H -ATOM 443 O5' DG D 1 0.197 -5.528 8.530 1.00 0.00 O -ATOM 444 C5' DG D 1 0.441 -4.227 8.159 1.00 0.00 C -ATOM 445 H5' DG D 1 1.035 -3.796 8.899 1.00 0.00 H -ATOM 446 H5'' DG D 1 -0.464 -3.786 8.301 1.00 0.00 H -ATOM 447 C4' DG D 1 1.117 -3.952 6.827 1.00 0.00 C -ATOM 448 H4' DG D 1 2.156 -3.715 7.014 1.00 0.00 H -ATOM 449 O4' DG D 1 1.161 -5.023 5.865 1.00 0.00 O -ATOM 450 C1' DG D 1 0.181 -4.899 4.835 1.00 0.00 C -ATOM 451 H1' DG D 1 0.803 -4.633 3.919 1.00 0.00 H -ATOM 452 N9 DG D 1 -0.550 -6.184 4.608 1.00 0.00 N -ATOM 453 C8 DG D 1 -1.091 -6.993 5.580 1.00 0.00 C -ATOM 454 H8 DG D 1 -1.092 -6.768 6.660 1.00 0.00 H -ATOM 455 N7 DG D 1 -1.500 -8.176 5.145 1.00 0.00 N -ATOM 456 C5 DG D 1 -1.151 -8.116 3.767 1.00 0.00 C -ATOM 457 C6 DG D 1 -1.136 -9.102 2.733 1.00 0.00 C -ATOM 458 O6 DG D 1 -1.489 -10.272 2.702 1.00 0.00 O -ATOM 459 N1 DG D 1 -0.708 -8.683 1.466 1.00 0.00 N -ATOM 460 H1 DG D 1 -0.856 -9.319 0.724 1.00 0.00 H -ATOM 461 C2 DG D 1 -0.264 -7.432 1.268 1.00 0.00 C -ATOM 462 N2 DG D 1 0.128 -7.156 0.069 1.00 0.00 N -ATOM 463 H21 DG D 1 0.405 -6.201 -0.095 1.00 0.00 H -ATOM 464 H22 DG D 1 0.058 -7.914 -0.648 1.00 0.00 H -ATOM 465 N3 DG D 1 -0.342 -6.443 2.141 1.00 0.00 N -ATOM 466 C4 DG D 1 -0.729 -6.861 3.394 1.00 0.00 C -ATOM 467 C3' DG D 1 0.482 -2.859 5.961 1.00 0.00 C -ATOM 468 H3' DG D 1 0.048 -2.030 6.547 1.00 0.00 H -ATOM 469 C2' DG D 1 -0.613 -3.710 5.226 1.00 0.00 C -ATOM 470 H2' DG D 1 -1.368 -3.929 5.940 1.00 0.00 H -ATOM 471 H2'' DG D 1 -0.964 -3.277 4.319 1.00 0.00 H -ATOM 472 O3' DG D 1 1.374 -2.357 4.974 1.00 0.00 O -ATOM 473 P DG D 2 2.453 -1.251 5.189 1.00 0.00 P -ATOM 474 OP1 DG D 2 3.058 -1.094 3.866 1.00 0.00 O -ATOM 475 OP2 DG D 2 3.329 -1.762 6.329 1.00 0.00 O -ATOM 476 O5' DG D 2 1.746 0.077 5.741 1.00 0.00 O -ATOM 477 C5' DG D 2 1.365 1.138 4.922 1.00 0.00 C -ATOM 478 H5' DG D 2 0.564 0.863 4.283 1.00 0.00 H -ATOM 479 H5'' DG D 2 2.210 1.435 4.298 1.00 0.00 H -ATOM 480 C4' DG D 2 0.743 2.391 5.664 1.00 0.00 C -ATOM 481 H4' DG D 2 0.389 2.960 4.834 1.00 0.00 H -ATOM 482 O4' DG D 2 -0.357 2.124 6.483 1.00 0.00 O -ATOM 483 C1' DG D 2 -0.071 2.293 7.877 1.00 0.00 C -ATOM 484 H1' DG D 2 -0.882 2.761 8.358 1.00 0.00 H -ATOM 485 N9 DG D 2 0.288 0.994 8.508 1.00 0.00 N -ATOM 486 C8 DG D 2 -0.500 -0.041 9.043 1.00 0.00 C -ATOM 487 H8 DG D 2 -1.582 -0.085 8.937 1.00 0.00 H -ATOM 488 N7 DG D 2 0.090 -1.041 9.658 1.00 0.00 N -ATOM 489 C5 DG D 2 1.437 -0.714 9.455 1.00 0.00 C -ATOM 490 C6 DG D 2 2.634 -1.396 9.932 1.00 0.00 C -ATOM 491 O6 DG D 2 2.667 -2.345 10.721 1.00 0.00 O -ATOM 492 N1 DG D 2 3.741 -0.858 9.376 1.00 0.00 N -ATOM 493 H1 DG D 2 4.528 -1.423 9.245 1.00 0.00 H -ATOM 494 C2 DG D 2 3.732 0.299 8.708 1.00 0.00 C -ATOM 495 N2 DG D 2 4.797 0.530 8.042 1.00 0.00 N -ATOM 496 H21 DG D 2 5.442 -0.243 7.849 1.00 0.00 H -ATOM 497 H22 DG D 2 4.737 1.332 7.379 1.00 0.00 H -ATOM 498 N3 DG D 2 2.740 1.108 8.555 1.00 0.00 N -ATOM 499 C4 DG D 2 1.561 0.520 8.844 1.00 0.00 C -ATOM 500 C3' DG D 2 1.714 3.284 6.522 1.00 0.00 C -ATOM 501 H3' DG D 2 2.663 2.759 6.570 1.00 0.00 H -ATOM 502 C2' DG D 2 1.003 3.374 7.868 1.00 0.00 C -ATOM 503 H2' DG D 2 1.629 3.465 8.752 1.00 0.00 H -ATOM 504 H2'' DG D 2 0.460 4.268 7.845 1.00 0.00 H -ATOM 505 O3' DG D 2 1.936 4.639 6.121 1.00 0.00 O -ATOM 506 P DG D 3 2.933 5.540 6.945 1.00 0.00 P -ATOM 507 OP1 DG D 3 4.140 4.790 7.305 1.00 0.00 O -ATOM 508 OP2 DG D 3 2.154 6.319 7.955 1.00 0.00 O -ATOM 509 O5' DG D 3 3.408 6.573 5.845 1.00 0.00 O -ATOM 510 C5' DG D 3 3.976 6.167 4.542 1.00 0.00 C -ATOM 511 H5' DG D 3 3.892 5.103 4.433 1.00 0.00 H -ATOM 512 H5'' DG D 3 3.316 6.657 3.785 1.00 0.00 H -ATOM 513 C4' DG D 3 5.447 6.517 4.515 1.00 0.00 C -ATOM 514 H4' DG D 3 5.584 7.555 4.756 1.00 0.00 H -ATOM 515 O4' DG D 3 6.176 5.545 5.319 1.00 0.00 O -ATOM 516 C1' DG D 3 7.017 4.739 4.471 1.00 0.00 C -ATOM 517 H1' DG D 3 8.042 5.195 4.447 1.00 0.00 H -ATOM 518 N9 DG D 3 7.088 3.346 5.045 1.00 0.00 N -ATOM 519 C8 DG D 3 7.910 3.015 6.058 1.00 0.00 C -ATOM 520 H8 DG D 3 8.447 3.784 6.552 1.00 0.00 H -ATOM 521 N7 DG D 3 7.923 1.738 6.383 1.00 0.00 N -ATOM 522 C5 DG D 3 7.029 1.153 5.473 1.00 0.00 C -ATOM 523 C6 DG D 3 6.521 -0.243 5.246 1.00 0.00 C -ATOM 524 O6 DG D 3 6.794 -1.238 5.963 1.00 0.00 O -ATOM 525 N1 DG D 3 5.626 -0.281 4.179 1.00 0.00 N -ATOM 526 H1 DG D 3 5.168 -1.201 4.125 1.00 0.00 H -ATOM 527 C2 DG D 3 5.270 0.736 3.386 1.00 0.00 C -ATOM 528 N2 DG D 3 4.440 0.552 2.421 1.00 0.00 N -ATOM 529 H21 DG D 3 3.875 -0.322 2.537 1.00 0.00 H -ATOM 530 H22 DG D 3 4.096 1.329 1.846 1.00 0.00 H -ATOM 531 N3 DG D 3 5.699 1.958 3.593 1.00 0.00 N -ATOM 532 C4 DG D 3 6.576 2.142 4.620 1.00 0.00 C -ATOM 533 C3' DG D 3 5.991 6.397 3.070 1.00 0.00 C -ATOM 534 H3' DG D 3 5.225 6.669 2.368 1.00 0.00 H -ATOM 535 C2' DG D 3 6.330 4.884 3.080 1.00 0.00 C -ATOM 536 H2' DG D 3 5.453 4.155 3.083 1.00 0.00 H -ATOM 537 H2'' DG D 3 6.986 4.633 2.261 1.00 0.00 H -ATOM 538 O3' DG D 3 7.199 7.151 2.729 1.00 0.00 O -ATOM 539 HO3' DG D 3 7.320 6.983 1.794 1.00 0.00 H +ATOM 442 HO5' DG D 1 2.860 -6.056 9.305 1.00 0.00 H +ATOM 443 O5' DG D 1 2.418 -6.561 8.632 1.00 0.00 O +ATOM 444 C5' DG D 1 1.530 -5.722 7.905 1.00 0.00 C +ATOM 445 H5' DG D 1 0.799 -5.268 8.633 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.929 -6.244 7.152 1.00 0.00 H +ATOM 447 C4' DG D 1 2.253 -4.563 7.179 1.00 0.00 C +ATOM 448 H4' DG D 1 3.047 -4.230 7.873 1.00 0.00 H +ATOM 449 O4' DG D 1 2.985 -5.048 6.017 1.00 0.00 O +ATOM 450 C1' DG D 1 2.630 -4.286 4.796 1.00 0.00 C +ATOM 451 H1' DG D 1 3.323 -3.501 4.664 1.00 0.00 H +ATOM 452 N9 DG D 1 2.617 -5.249 3.603 1.00 0.00 N +ATOM 453 C8 DG D 1 2.506 -6.541 3.717 1.00 0.00 C +ATOM 454 H8 DG D 1 2.469 -7.014 4.682 1.00 0.00 H +ATOM 455 N7 DG D 1 2.622 -7.190 2.574 1.00 0.00 N +ATOM 456 C5 DG D 1 2.960 -6.205 1.697 1.00 0.00 C +ATOM 457 C6 DG D 1 3.410 -6.289 0.307 1.00 0.00 C +ATOM 458 O6 DG D 1 3.652 -7.247 -0.465 1.00 0.00 O +ATOM 459 N1 DG D 1 3.565 -5.073 -0.275 1.00 0.00 N +ATOM 460 H1 DG D 1 3.584 -5.017 -1.237 1.00 0.00 H +ATOM 461 C2 DG D 1 3.343 -3.933 0.376 1.00 0.00 C +ATOM 462 N2 DG D 1 3.484 -2.889 -0.415 1.00 0.00 N +ATOM 463 H21 DG D 1 3.716 -2.981 -1.386 1.00 0.00 H +ATOM 464 H22 DG D 1 3.260 -1.984 -0.020 1.00 0.00 H +ATOM 465 N3 DG D 1 2.937 -3.764 1.675 1.00 0.00 N +ATOM 466 C4 DG D 1 2.797 -4.986 2.268 1.00 0.00 C +ATOM 467 C3' DG D 1 1.441 -3.451 6.698 1.00 0.00 C +ATOM 468 H3' DG D 1 0.495 -3.472 7.278 1.00 0.00 H +ATOM 469 C2' DG D 1 1.259 -3.682 5.190 1.00 0.00 C +ATOM 470 H2' DG D 1 0.363 -4.316 4.955 1.00 0.00 H +ATOM 471 H2'' DG D 1 1.113 -2.718 4.699 1.00 0.00 H +ATOM 472 O3' DG D 1 2.062 -2.187 6.924 1.00 0.00 O +ATOM 473 P DG D 2 2.409 -1.582 8.409 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.875 -1.745 8.647 1.00 0.00 O +ATOM 475 OP2 DG D 2 1.381 -2.051 9.350 1.00 0.00 O +ATOM 476 O5' DG D 2 2.230 0.018 8.335 1.00 0.00 O +ATOM 477 C5' DG D 2 1.140 0.672 7.682 1.00 0.00 C +ATOM 478 H5' DG D 2 0.278 0.891 8.386 1.00 0.00 H +ATOM 479 H5'' DG D 2 0.671 -0.102 7.108 1.00 0.00 H +ATOM 480 C4' DG D 2 1.495 1.943 6.899 1.00 0.00 C +ATOM 481 H4' DG D 2 2.563 1.918 6.726 1.00 0.00 H +ATOM 482 O4' DG D 2 0.870 2.054 5.650 1.00 0.00 O +ATOM 483 C1' DG D 2 1.181 3.293 5.131 1.00 0.00 C +ATOM 484 H1' DG D 2 2.280 3.366 4.919 1.00 0.00 H +ATOM 485 N9 DG D 2 0.569 3.683 3.812 1.00 0.00 N +ATOM 486 C8 DG D 2 1.236 3.303 2.722 1.00 0.00 C +ATOM 487 H8 DG D 2 1.885 2.449 2.832 1.00 0.00 H +ATOM 488 N7 DG D 2 0.909 3.911 1.642 1.00 0.00 N +ATOM 489 C5 DG D 2 -0.005 4.856 2.087 1.00 0.00 C +ATOM 490 C6 DG D 2 -0.731 5.769 1.325 1.00 0.00 C +ATOM 491 O6 DG D 2 -0.730 6.085 0.133 1.00 0.00 O +ATOM 492 N1 DG D 2 -1.646 6.470 2.068 1.00 0.00 N +ATOM 493 H1 DG D 2 -2.188 7.131 1.621 1.00 0.00 H +ATOM 494 C2 DG D 2 -1.815 6.340 3.397 1.00 0.00 C +ATOM 495 N2 DG D 2 -2.719 7.111 3.971 1.00 0.00 N +ATOM 496 H21 DG D 2 -2.795 7.223 4.995 1.00 0.00 H +ATOM 497 H22 DG D 2 -3.180 7.718 3.343 1.00 0.00 H +ATOM 498 N3 DG D 2 -1.066 5.569 4.171 1.00 0.00 N +ATOM 499 C4 DG D 2 -0.221 4.765 3.419 1.00 0.00 C +ATOM 500 C3' DG D 2 1.072 3.281 7.593 1.00 0.00 C +ATOM 501 H3' DG D 2 0.146 3.117 8.101 1.00 0.00 H +ATOM 502 C2' DG D 2 0.762 4.133 6.362 1.00 0.00 C +ATOM 503 H2' DG D 2 -0.306 4.214 6.341 1.00 0.00 H +ATOM 504 H2'' DG D 2 1.296 5.052 6.407 1.00 0.00 H +ATOM 505 O3' DG D 2 2.201 3.564 8.443 1.00 0.00 O +ATOM 506 P DG D 3 2.836 4.938 8.821 1.00 0.00 P +ATOM 507 OP1 DG D 3 4.011 4.690 9.699 1.00 0.00 O +ATOM 508 OP2 DG D 3 1.766 5.879 9.260 1.00 0.00 O +ATOM 509 O5' DG D 3 3.454 5.447 7.401 1.00 0.00 O +ATOM 510 C5' DG D 3 4.368 4.704 6.622 1.00 0.00 C +ATOM 511 H5' DG D 3 4.961 4.134 7.292 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.781 4.032 6.098 1.00 0.00 H +ATOM 513 C4' DG D 3 5.293 5.324 5.663 1.00 0.00 C +ATOM 514 H4' DG D 3 6.081 5.906 6.178 1.00 0.00 H +ATOM 515 O4' DG D 3 5.925 4.420 4.796 1.00 0.00 O +ATOM 516 C1' DG D 3 5.145 4.248 3.623 1.00 0.00 C +ATOM 517 H1' DG D 3 5.902 4.381 2.827 1.00 0.00 H +ATOM 518 N9 DG D 3 4.612 2.893 3.347 1.00 0.00 N +ATOM 519 C8 DG D 3 4.298 2.344 2.166 1.00 0.00 C +ATOM 520 H8 DG D 3 4.255 2.959 1.300 1.00 0.00 H +ATOM 521 N7 DG D 3 3.850 1.127 2.217 1.00 0.00 N +ATOM 522 C5 DG D 3 4.013 0.749 3.545 1.00 0.00 C +ATOM 523 C6 DG D 3 4.032 -0.550 4.135 1.00 0.00 C +ATOM 524 O6 DG D 3 3.809 -1.642 3.591 1.00 0.00 O +ATOM 525 N1 DG D 3 4.299 -0.521 5.468 1.00 0.00 N +ATOM 526 H1 DG D 3 4.166 -1.342 5.994 1.00 0.00 H +ATOM 527 C2 DG D 3 4.656 0.587 6.124 1.00 0.00 C +ATOM 528 N2 DG D 3 4.855 0.483 7.426 1.00 0.00 N +ATOM 529 H21 DG D 3 4.582 -0.416 7.845 1.00 0.00 H +ATOM 530 H22 DG D 3 4.844 1.315 7.959 1.00 0.00 H +ATOM 531 N3 DG D 3 4.976 1.790 5.576 1.00 0.00 N +ATOM 532 C4 DG D 3 4.554 1.824 4.274 1.00 0.00 C +ATOM 533 C3' DG D 3 4.594 6.302 4.751 1.00 0.00 C +ATOM 534 H3' DG D 3 3.633 6.673 5.194 1.00 0.00 H +ATOM 535 C2' DG D 3 4.203 5.439 3.571 1.00 0.00 C +ATOM 536 H2' DG D 3 3.157 5.147 3.762 1.00 0.00 H +ATOM 537 H2'' DG D 3 4.219 6.040 2.695 1.00 0.00 H +ATOM 538 O3' DG D 3 5.488 7.402 4.480 1.00 0.00 O +ATOM 539 HO3' DG D 3 6.195 7.148 3.863 1.00 0.00 H TER 540 DG D 3 -ATOM 541 HO5' DT E 1 0.030 -8.987 -0.997 1.00 0.00 H -ATOM 542 O5' DT E 1 -0.151 -9.532 -1.804 1.00 0.00 O -ATOM 543 C5' DT E 1 -0.563 -8.608 -2.783 1.00 0.00 C -ATOM 544 H5' DT E 1 0.326 -7.903 -2.810 1.00 0.00 H -ATOM 545 H5'' DT E 1 -1.488 -7.964 -2.574 1.00 0.00 H -ATOM 546 C4' DT E 1 -0.800 -9.139 -4.203 1.00 0.00 C -ATOM 547 H4' DT E 1 -1.235 -10.120 -4.093 1.00 0.00 H -ATOM 548 O4' DT E 1 -1.691 -8.326 -4.969 1.00 0.00 O -ATOM 549 C1' DT E 1 -1.383 -8.357 -6.264 1.00 0.00 C -ATOM 550 H1' DT E 1 -1.794 -9.332 -6.693 1.00 0.00 H -ATOM 551 N1 DT E 1 -2.020 -7.377 -7.164 1.00 0.00 N -ATOM 552 C6 DT E 1 -1.428 -6.242 -7.630 1.00 0.00 C -ATOM 553 H6 DT E 1 -0.616 -5.865 -7.008 1.00 0.00 H -ATOM 554 C5 DT E 1 -1.933 -5.514 -8.662 1.00 0.00 C -ATOM 555 C7 DT E 1 -1.353 -4.179 -9.001 1.00 0.00 C -ATOM 556 H71 DT E 1 -0.738 -4.271 -9.869 1.00 0.00 H -ATOM 557 H72 DT E 1 -2.099 -3.421 -9.272 1.00 0.00 H -ATOM 558 H73 DT E 1 -0.736 -3.831 -8.175 1.00 0.00 H -ATOM 559 C4 DT E 1 -3.248 -5.846 -9.220 1.00 0.00 C -ATOM 560 O4 DT E 1 -3.823 -5.265 -10.157 1.00 0.00 O -ATOM 561 N3 DT E 1 -3.876 -6.927 -8.587 1.00 0.00 N -ATOM 562 H3 DT E 1 -4.792 -7.245 -8.793 1.00 0.00 H -ATOM 563 C2 DT E 1 -3.216 -7.765 -7.639 1.00 0.00 C -ATOM 564 O2 DT E 1 -3.809 -8.857 -7.487 1.00 0.00 O -ATOM 565 C3' DT E 1 0.473 -9.255 -4.975 1.00 0.00 C -ATOM 566 H3' DT E 1 1.390 -9.104 -4.298 1.00 0.00 H -ATOM 567 C2' DT E 1 0.160 -8.284 -6.133 1.00 0.00 C -ATOM 568 H2' DT E 1 0.461 -7.258 -5.787 1.00 0.00 H -ATOM 569 H2'' DT E 1 0.627 -8.725 -7.014 1.00 0.00 H -ATOM 570 O3' DT E 1 0.416 -10.538 -5.617 1.00 0.00 O -ATOM 571 P DT E 2 1.759 -11.453 -6.006 1.00 0.00 P -ATOM 572 OP1 DT E 2 1.225 -12.674 -6.607 1.00 0.00 O -ATOM 573 OP2 DT E 2 2.746 -11.628 -4.912 1.00 0.00 O -ATOM 574 O5' DT E 2 2.485 -10.547 -7.162 1.00 0.00 O -ATOM 575 C5' DT E 2 3.572 -9.610 -6.972 1.00 0.00 C -ATOM 576 H5' DT E 2 3.499 -9.187 -5.993 1.00 0.00 H -ATOM 577 H5'' DT E 2 4.509 -10.228 -7.091 1.00 0.00 H -ATOM 578 C4' DT E 2 3.727 -8.536 -8.108 1.00 0.00 C -ATOM 579 H4' DT E 2 3.616 -9.066 -9.100 1.00 0.00 H -ATOM 580 O4' DT E 2 2.721 -7.556 -7.991 1.00 0.00 O -ATOM 581 C1' DT E 2 3.215 -6.314 -8.475 1.00 0.00 C -ATOM 582 H1' DT E 2 3.395 -6.390 -9.482 1.00 0.00 H -ATOM 583 N1 DT E 2 2.451 -5.071 -8.215 1.00 0.00 N -ATOM 584 C6 DT E 2 2.278 -4.510 -7.017 1.00 0.00 C -ATOM 585 H6 DT E 2 2.332 -5.102 -6.076 1.00 0.00 H -ATOM 586 C5 DT E 2 2.082 -3.191 -6.888 1.00 0.00 C -ATOM 587 C7 DT E 2 1.958 -2.685 -5.448 1.00 0.00 C -ATOM 588 H71 DT E 2 2.934 -2.307 -5.134 1.00 0.00 H -ATOM 589 H72 DT E 2 1.260 -1.854 -5.469 1.00 0.00 H -ATOM 590 H73 DT E 2 1.637 -3.462 -4.763 1.00 0.00 H -ATOM 591 C4 DT E 2 2.045 -2.257 -7.988 1.00 0.00 C -ATOM 592 O4 DT E 2 2.204 -1.032 -8.090 1.00 0.00 O -ATOM 593 N3 DT E 2 1.953 -2.880 -9.150 1.00 0.00 N -ATOM 594 H3 DT E 2 1.610 -2.197 -9.895 1.00 0.00 H -ATOM 595 C2 DT E 2 2.198 -4.248 -9.325 1.00 0.00 C -ATOM 596 O2 DT E 2 2.057 -4.791 -10.458 1.00 0.00 O -ATOM 597 C3' DT E 2 4.970 -7.740 -8.044 1.00 0.00 C -ATOM 598 H3' DT E 2 5.554 -8.120 -7.195 1.00 0.00 H -ATOM 599 C2' DT E 2 4.517 -6.287 -7.747 1.00 0.00 C -ATOM 600 H2' DT E 2 4.317 -6.314 -6.633 1.00 0.00 H -ATOM 601 H2'' DT E 2 5.188 -5.507 -8.028 1.00 0.00 H -ATOM 602 O3' DT E 2 5.628 -7.788 -9.405 1.00 0.00 O -ATOM 603 P DT E 3 7.229 -7.661 -9.627 1.00 0.00 P -ATOM 604 OP1 DT E 3 7.423 -7.964 -11.077 1.00 0.00 O -ATOM 605 OP2 DT E 3 7.913 -8.539 -8.654 1.00 0.00 O -ATOM 606 O5' DT E 3 7.473 -6.090 -9.468 1.00 0.00 O -ATOM 607 C5' DT E 3 7.800 -5.461 -8.156 1.00 0.00 C -ATOM 608 H5' DT E 3 7.296 -6.107 -7.385 1.00 0.00 H -ATOM 609 H5'' DT E 3 8.894 -5.543 -7.941 1.00 0.00 H -ATOM 610 C4' DT E 3 7.257 -3.981 -8.082 1.00 0.00 C -ATOM 611 H4' DT E 3 6.433 -3.942 -8.805 1.00 0.00 H -ATOM 612 O4' DT E 3 6.746 -3.735 -6.754 1.00 0.00 O -ATOM 613 C1' DT E 3 6.721 -2.369 -6.549 1.00 0.00 C -ATOM 614 H1' DT E 3 5.648 -2.022 -6.576 1.00 0.00 H -ATOM 615 N1 DT E 3 7.279 -2.064 -5.215 1.00 0.00 N -ATOM 616 C6 DT E 3 6.650 -1.221 -4.370 1.00 0.00 C -ATOM 617 H6 DT E 3 5.691 -0.802 -4.690 1.00 0.00 H -ATOM 618 C5 DT E 3 7.128 -0.797 -3.188 1.00 0.00 C -ATOM 619 C7 DT E 3 6.406 0.312 -2.481 1.00 0.00 C -ATOM 620 H71 DT E 3 5.847 0.924 -3.221 1.00 0.00 H -ATOM 621 H72 DT E 3 6.986 1.065 -1.953 1.00 0.00 H -ATOM 622 H73 DT E 3 5.672 -0.105 -1.797 1.00 0.00 H -ATOM 623 C4 DT E 3 8.468 -1.262 -2.755 1.00 0.00 C -ATOM 624 O4 DT E 3 9.061 -0.940 -1.765 1.00 0.00 O -ATOM 625 N3 DT E 3 8.944 -2.276 -3.533 1.00 0.00 N -ATOM 626 H3 DT E 3 9.720 -2.792 -3.184 1.00 0.00 H -ATOM 627 C2 DT E 3 8.530 -2.559 -4.845 1.00 0.00 C -ATOM 628 O2 DT E 3 9.366 -3.042 -5.575 1.00 0.00 O -ATOM 629 C3' DT E 3 8.149 -2.790 -8.475 1.00 0.00 C -ATOM 630 H3' DT E 3 9.118 -2.979 -7.993 1.00 0.00 H -ATOM 631 C2' DT E 3 7.404 -1.676 -7.720 1.00 0.00 C -ATOM 632 H2' DT E 3 8.066 -0.918 -7.416 1.00 0.00 H 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1.00 0.00 H +ATOM 557 H72 DT E 1 5.492 -6.142 -3.629 1.00 0.00 H +ATOM 558 H73 DT E 1 6.335 -4.668 -3.025 1.00 0.00 H +ATOM 559 C4 DT E 1 4.705 -5.000 -6.189 1.00 0.00 C +ATOM 560 O4 DT E 1 4.322 -6.162 -6.381 1.00 0.00 O +ATOM 561 N3 DT E 1 4.587 -4.151 -7.296 1.00 0.00 N +ATOM 562 H3 DT E 1 3.902 -4.358 -8.057 1.00 0.00 H +ATOM 563 C2 DT E 1 5.227 -2.944 -7.527 1.00 0.00 C +ATOM 564 O2 DT E 1 5.235 -2.486 -8.679 1.00 0.00 O +ATOM 565 C3' DT E 1 7.908 0.235 -5.019 1.00 0.00 C +ATOM 566 H3' DT E 1 7.921 0.081 -3.915 1.00 0.00 H +ATOM 567 C2' DT E 1 6.558 -0.098 -5.582 1.00 0.00 C +ATOM 568 H2' DT E 1 5.837 -0.443 -4.795 1.00 0.00 H +ATOM 569 H2'' DT E 1 6.134 0.763 -6.218 1.00 0.00 H +ATOM 570 O3' DT E 1 8.584 1.372 -5.470 1.00 0.00 O +ATOM 571 P DT E 2 8.563 2.064 -6.941 1.00 0.00 P +ATOM 572 OP1 DT E 2 8.181 1.140 -8.000 1.00 0.00 O +ATOM 573 OP2 DT E 2 9.960 2.655 -7.128 1.00 0.00 O +ATOM 574 O5' DT E 2 7.446 3.305 -6.885 1.00 0.00 O +ATOM 575 C5' DT E 2 6.251 3.241 -7.744 1.00 0.00 C +ATOM 576 H5' DT E 2 5.667 2.388 -7.609 1.00 0.00 H +ATOM 577 H5'' DT E 2 6.538 3.204 -8.817 1.00 0.00 H +ATOM 578 C4' DT E 2 5.219 4.386 -7.540 1.00 0.00 C +ATOM 579 H4' DT E 2 4.561 4.412 -8.376 1.00 0.00 H +ATOM 580 O4' DT E 2 4.538 4.119 -6.365 1.00 0.00 O +ATOM 581 C1' DT E 2 3.870 5.297 -5.881 1.00 0.00 C +ATOM 582 H1' DT E 2 2.821 5.141 -5.980 1.00 0.00 H +ATOM 583 N1 DT E 2 4.080 5.419 -4.397 1.00 0.00 N +ATOM 584 C6 DT E 2 3.133 4.716 -3.643 1.00 0.00 C +ATOM 585 H6 DT E 2 2.593 3.911 -4.183 1.00 0.00 H +ATOM 586 C5 DT E 2 2.967 4.890 -2.338 1.00 0.00 C +ATOM 587 C7 DT E 2 1.925 4.110 -1.498 1.00 0.00 C +ATOM 588 H71 DT E 2 2.466 3.695 -0.702 1.00 0.00 H +ATOM 589 H72 DT E 2 1.305 4.932 -1.171 1.00 0.00 H +ATOM 590 H73 DT E 2 1.329 3.438 -2.039 1.00 0.00 H +ATOM 591 C4 DT E 2 3.853 5.793 -1.641 1.00 0.00 C +ATOM 592 O4 DT E 2 3.864 6.049 -0.405 1.00 0.00 O +ATOM 593 N3 DT E 2 4.910 6.320 -2.350 1.00 0.00 N +ATOM 594 H3 DT E 2 5.739 6.553 -1.811 1.00 0.00 H +ATOM 595 C2 DT E 2 4.903 6.354 -3.761 1.00 0.00 C +ATOM 596 O2 DT E 2 5.617 7.118 -4.359 1.00 0.00 O +ATOM 597 C3' DT E 2 5.687 5.779 -7.414 1.00 0.00 C +ATOM 598 H3' DT E 2 6.483 5.871 -6.675 1.00 0.00 H +ATOM 599 C2' DT E 2 4.378 6.375 -6.842 1.00 0.00 C +ATOM 600 H2' DT E 2 4.551 7.394 -6.445 1.00 0.00 H +ATOM 601 H2'' DT E 2 3.621 6.407 -7.569 1.00 0.00 H +ATOM 602 O3' DT E 2 6.227 6.249 -8.604 1.00 0.00 O +ATOM 603 P DT E 3 7.284 7.483 -8.741 1.00 0.00 P +ATOM 604 OP1 DT E 3 6.615 8.688 -8.147 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.690 7.546 -10.187 1.00 0.00 O +ATOM 606 O5' DT E 3 8.625 7.144 -7.822 1.00 0.00 O +ATOM 607 C5' DT E 3 8.620 6.869 -6.424 1.00 0.00 C +ATOM 608 H5' DT E 3 7.860 7.413 -5.912 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.459 5.800 -6.264 1.00 0.00 H +ATOM 610 C4' DT E 3 9.937 7.167 -5.714 1.00 0.00 C +ATOM 611 H4' DT E 3 10.309 8.097 -6.169 1.00 0.00 H +ATOM 612 O4' DT E 3 9.661 7.288 -4.324 1.00 0.00 O +ATOM 613 C1' DT E 3 9.854 5.968 -3.819 1.00 0.00 C +ATOM 614 H1' DT E 3 10.714 6.007 -3.125 1.00 0.00 H +ATOM 615 N1 DT E 3 8.707 5.270 -3.098 1.00 0.00 N +ATOM 616 C6 DT E 3 7.836 4.332 -3.701 1.00 0.00 C +ATOM 617 H6 DT E 3 7.906 4.113 -4.776 1.00 0.00 H +ATOM 618 C5 DT E 3 6.896 3.733 -2.934 1.00 0.00 C +ATOM 619 C7 DT E 3 6.056 2.650 -3.628 1.00 0.00 C +ATOM 620 H71 DT E 3 5.002 2.989 -3.602 1.00 0.00 H +ATOM 621 H72 DT E 3 6.348 2.542 -4.719 1.00 0.00 H +ATOM 622 H73 DT E 3 6.141 1.759 -3.023 1.00 0.00 H +ATOM 623 C4 DT E 3 6.857 3.961 -1.483 1.00 0.00 C +ATOM 624 O4 DT E 3 6.074 3.472 -0.739 1.00 0.00 O +ATOM 625 N3 DT E 3 7.800 4.791 -0.993 1.00 0.00 N +ATOM 626 H3 DT E 3 7.946 4.812 0.024 1.00 0.00 H +ATOM 627 C2 DT E 3 8.660 5.563 -1.727 1.00 0.00 C +ATOM 628 O2 DT E 3 9.313 6.405 -1.133 1.00 0.00 O +ATOM 629 C3' DT E 3 11.077 6.048 -5.870 1.00 0.00 C +ATOM 630 H3' DT E 3 11.048 5.513 -6.808 1.00 0.00 H +ATOM 631 C2' DT E 3 10.577 5.086 -4.763 1.00 0.00 C +ATOM 632 H2' DT E 3 9.951 4.277 -5.199 1.00 0.00 H +ATOM 633 H2'' DT E 3 11.419 4.611 -4.273 1.00 0.00 H +ATOM 634 O3' DT E 3 12.390 6.624 -5.612 1.00 0.00 O +ATOM 635 HO3' DT E 3 12.341 7.348 -5.001 1.00 0.00 H TER 636 DT E 3 -HETATM 637 HO5' DAN F 1 7.946 -5.692 3.531 1.00 0.00 H -HETATM 638 O5' DAN F 1 8.478 -5.089 4.062 1.00 0.00 O -HETATM 639 C5' DAN F 1 7.563 -4.098 4.536 1.00 0.00 C -HETATM 640 H5' DAN F 1 7.706 -3.182 3.958 1.00 0.00 H -HETATM 641 H5'' DAN F 1 7.832 -3.685 5.455 1.00 0.00 H -HETATM 642 C4' DAN F 1 6.043 -4.272 4.568 1.00 0.00 C -HETATM 643 H4' DAN F 1 5.702 -3.610 5.395 1.00 0.00 H -HETATM 644 O4' DAN F 1 5.443 -3.772 3.383 1.00 0.00 O -HETATM 645 C1' DAN F 1 4.073 -4.207 3.487 1.00 0.00 C -HETATM 646 H1' DAN F 1 3.553 -3.470 4.112 1.00 0.00 H -HETATM 647 N9 DAN F 1 3.470 -4.214 2.119 1.00 0.00 N -HETATM 648 C8 DAN F 1 2.592 -3.261 1.612 1.00 0.00 C -HETATM 649 H8 DAN F 1 2.203 -2.395 2.158 1.00 0.00 H -HETATM 650 N7 DAN F 1 2.279 -3.445 0.351 1.00 0.00 N -HETATM 651 C5 DAN F 1 3.029 -4.557 -0.027 1.00 0.00 C -HETATM 652 C6 DAN F 1 3.121 -5.330 -1.198 1.00 0.00 C -HETATM 653 N6 DAN F 1 2.416 -5.056 -2.293 1.00 0.00 N -HETATM 654 H61 DAN F 1 2.282 -5.725 -3.075 1.00 0.00 H -HETATM 655 H62 DAN F 1 1.981 -4.108 -2.330 1.00 0.00 H -HETATM 656 N1 DAN F 1 3.879 -6.405 -1.240 1.00 0.00 N -HETATM 657 C2 DAN F 1 4.574 -6.730 -0.068 1.00 0.00 C -HETATM 658 H2 DAN F 1 5.122 -7.655 -0.053 1.00 0.00 H -HETATM 659 N3 DAN F 1 4.598 -6.107 1.112 1.00 0.00 N -HETATM 660 C4 DAN F 1 3.722 -5.011 1.049 1.00 0.00 C -HETATM 661 C3' DAN F 1 5.564 -5.692 4.869 1.00 0.00 C -HETATM 662 H3' DAN F 1 6.106 -6.428 4.251 1.00 0.00 H -HETATM 663 C2' DAN F 1 4.106 -5.539 4.260 1.00 0.00 C -HETATM 664 H2' DAN F 1 3.945 -6.445 3.633 1.00 0.00 H -HETATM 665 H2'' DAN F 1 3.457 -5.538 5.070 1.00 0.00 H -HETATM 666 O3' DAN F 1 5.633 -5.979 6.252 1.00 0.00 O -HETATM 667 HO3' DAN F 1 5.532 -6.934 6.383 1.00 0.00 H +HETATM 637 HO5' DAN F 1 7.530 -7.893 12.106 1.00 0.00 H +HETATM 638 O5' DAN F 1 7.097 -7.149 12.490 1.00 0.00 O +HETATM 639 C5' DAN F 1 6.746 -6.212 11.492 1.00 0.00 C +HETATM 640 H5' DAN F 1 7.609 -5.644 11.185 1.00 0.00 H +HETATM 641 H5'' DAN F 1 6.074 -5.464 11.980 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.086 -6.656 10.203 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.036 -6.956 10.392 1.00 0.00 H +HETATM 644 O4' DAN F 1 6.113 -5.561 9.335 1.00 0.00 O +HETATM 645 C1' DAN F 1 5.568 -6.041 8.065 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.544 -6.203 8.018 1.00 0.00 H +HETATM 647 N9 DAN F 1 5.921 -5.020 6.993 1.00 0.00 N +HETATM 648 C8 DAN F 1 5.776 -3.696 7.077 1.00 0.00 C +HETATM 649 H8 DAN F 1 5.694 -3.144 8.010 1.00 0.00 H +HETATM 650 N7 DAN F 1 5.885 -3.061 5.943 1.00 0.00 N +HETATM 651 C5 DAN F 1 6.015 -4.068 4.953 1.00 0.00 C +HETATM 652 C6 DAN F 1 5.925 -4.212 3.533 1.00 0.00 C +HETATM 653 N6 DAN F 1 5.598 -3.360 2.625 1.00 0.00 N +HETATM 654 H61 DAN F 1 5.547 -3.718 1.696 1.00 0.00 H +HETATM 655 H62 DAN F 1 5.014 -2.539 2.854 1.00 0.00 H +HETATM 656 N1 DAN F 1 6.091 -5.426 2.993 1.00 0.00 N +HETATM 657 C2 DAN F 1 6.146 -6.474 3.785 1.00 0.00 C +HETATM 658 H2 DAN F 1 6.189 -7.411 3.201 1.00 0.00 H +HETATM 659 N3 DAN F 1 6.095 -6.531 5.077 1.00 0.00 N +HETATM 660 C4 DAN F 1 6.011 -5.295 5.631 1.00 0.00 C +HETATM 661 C3' DAN F 1 6.719 -7.817 9.337 1.00 0.00 C +HETATM 662 H3' DAN F 1 7.841 -7.759 9.324 1.00 0.00 H +HETATM 663 C2' DAN F 1 6.204 -7.402 7.954 1.00 0.00 C +HETATM 664 H2' DAN F 1 7.063 -7.354 7.358 1.00 0.00 H +HETATM 665 H2'' DAN F 1 5.586 -8.199 7.562 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.294 -9.134 9.648 1.00 0.00 O +HETATM 667 HO3' DAN F 1 6.462 -9.721 8.886 1.00 0.00 H TER 668 DAN F 1 -HETATM 669 HO5' DCN G 1 14.094 10.170 2.207 1.00 0.00 H -HETATM 670 O5' DCN G 1 14.635 9.468 1.916 1.00 0.00 O -HETATM 671 C5' DCN G 1 13.592 8.576 1.425 1.00 0.00 C -HETATM 672 H5' DCN G 1 14.002 7.541 1.156 1.00 0.00 H -HETATM 673 H5'' DCN G 1 13.259 9.047 0.558 1.00 0.00 H -HETATM 674 C4' DCN G 1 12.255 8.360 2.198 1.00 0.00 C -HETATM 675 H4' DCN G 1 11.985 9.404 2.547 1.00 0.00 H -HETATM 676 O4' DCN G 1 11.230 7.989 1.274 1.00 0.00 O -HETATM 677 C1' DCN G 1 10.310 7.016 1.918 1.00 0.00 C -HETATM 678 H1' DCN G 1 9.351 7.414 2.047 1.00 0.00 H -HETATM 679 N1 DCN G 1 10.143 5.794 1.088 1.00 0.00 N -HETATM 680 C6 DCN G 1 8.968 5.633 0.424 1.00 0.00 C -HETATM 681 H6 DCN G 1 8.286 6.404 0.377 1.00 0.00 H -HETATM 682 C5 DCN G 1 8.604 4.466 -0.159 1.00 0.00 C -HETATM 683 H5 DCN G 1 7.634 4.343 -0.642 1.00 0.00 H -HETATM 684 C4 DCN G 1 9.595 3.449 -0.113 1.00 0.00 C -HETATM 685 N4 DCN G 1 9.180 2.218 -0.455 1.00 0.00 N -HETATM 686 H41 DCN G 1 9.880 1.444 -0.494 1.00 0.00 H -HETATM 687 H42 DCN G 1 8.168 2.097 -0.654 1.00 0.00 H -HETATM 688 N3 DCN G 1 10.841 3.673 0.311 1.00 0.00 N -HETATM 689 C2 DCN G 1 11.150 4.893 0.879 1.00 0.00 C -HETATM 690 O2 DCN G 1 12.311 5.002 1.260 1.00 0.00 O -HETATM 691 C3' DCN G 1 12.278 7.416 3.406 1.00 0.00 C -HETATM 692 H3' DCN G 1 13.171 6.663 3.309 1.00 0.00 H -HETATM 693 C2' DCN G 1 10.868 6.836 3.353 1.00 0.00 C -HETATM 694 H2' DCN G 1 10.851 5.821 3.572 1.00 0.00 H -HETATM 695 H2'' DCN G 1 10.173 7.394 3.977 1.00 0.00 H -HETATM 696 O3' DCN G 1 12.526 8.064 4.696 1.00 0.00 O -HETATM 697 HO3' DCN G 1 11.836 8.713 4.765 1.00 0.00 H +HETATM 669 HO5' DCN G 1 8.187 -12.434 -8.264 1.00 0.00 H +HETATM 670 O5' DCN G 1 7.578 -13.151 -8.146 1.00 0.00 O +HETATM 671 C5' DCN G 1 6.465 -12.718 -7.335 1.00 0.00 C +HETATM 672 H5' DCN G 1 6.527 -13.018 -6.274 1.00 0.00 H +HETATM 673 H5'' DCN G 1 5.602 -13.264 -7.620 1.00 0.00 H +HETATM 674 C4' DCN G 1 6.033 -11.209 -7.471 1.00 0.00 C +HETATM 675 H4' DCN G 1 5.012 -11.188 -7.053 1.00 0.00 H +HETATM 676 O4' DCN G 1 6.922 -10.153 -6.915 1.00 0.00 O +HETATM 677 C1' DCN G 1 6.419 -8.892 -7.366 1.00 0.00 C +HETATM 678 H1' DCN G 1 5.567 -8.533 -6.762 1.00 0.00 H +HETATM 679 N1 DCN G 1 7.450 -7.749 -7.319 1.00 0.00 N +HETATM 680 C6 DCN G 1 7.409 -6.900 -6.257 1.00 0.00 C +HETATM 681 H6 DCN G 1 6.629 -7.070 -5.502 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.252 -5.861 -6.193 1.00 0.00 C +HETATM 683 H5 DCN G 1 8.143 -5.067 -5.498 1.00 0.00 H +HETATM 684 C4 DCN G 1 9.243 -5.743 -7.263 1.00 0.00 C +HETATM 685 N4 DCN G 1 10.172 -4.790 -7.173 1.00 0.00 N +HETATM 686 H41 DCN G 1 10.689 -4.681 -8.007 1.00 0.00 H +HETATM 687 H42 DCN G 1 10.066 -4.038 -6.470 1.00 0.00 H +HETATM 688 N3 DCN G 1 9.375 -6.497 -8.261 1.00 0.00 N +HETATM 689 C2 DCN G 1 8.477 -7.559 -8.274 1.00 0.00 C +HETATM 690 O2 DCN G 1 8.611 -8.288 -9.302 1.00 0.00 O +HETATM 691 C3' DCN G 1 5.859 -10.716 -8.948 1.00 0.00 C +HETATM 692 H3' DCN G 1 6.697 -11.032 -9.605 1.00 0.00 H +HETATM 693 C2' DCN G 1 5.847 -9.167 -8.786 1.00 0.00 C +HETATM 694 H2' DCN G 1 6.311 -8.615 -9.656 1.00 0.00 H +HETATM 695 H2'' DCN G 1 4.760 -8.841 -8.859 1.00 0.00 H +HETATM 696 O3' DCN G 1 4.570 -11.230 -9.466 1.00 0.00 O +HETATM 697 HO3' DCN G 1 4.418 -10.828 -10.319 1.00 0.00 H TER 698 DCN G 1 -HETATM 699 HO5' DGN H 1 9.905 2.549 13.991 1.00 0.00 H -HETATM 700 O5' DGN H 1 10.235 1.664 13.782 1.00 0.00 O -HETATM 701 C5' DGN H 1 9.937 1.384 12.409 1.00 0.00 C -HETATM 702 H5' DGN H 1 10.051 0.301 12.311 1.00 0.00 H -HETATM 703 H5'' DGN H 1 10.654 1.835 11.643 1.00 0.00 H -HETATM 704 C4' DGN H 1 8.502 1.695 11.925 1.00 0.00 C -HETATM 705 H4' DGN H 1 8.236 2.753 12.209 1.00 0.00 H -HETATM 706 O4' DGN H 1 8.406 1.669 10.468 1.00 0.00 O -HETATM 707 C1' DGN H 1 7.424 0.705 10.052 1.00 0.00 C -HETATM 708 H1' DGN H 1 6.857 1.155 9.207 1.00 0.00 H -HETATM 709 N9 DGN H 1 8.098 -0.631 9.660 1.00 0.00 N -HETATM 710 C8 DGN H 1 9.448 -0.854 9.778 1.00 0.00 C -HETATM 711 H8 DGN H 1 10.061 -0.089 10.144 1.00 0.00 H -HETATM 712 N7 DGN H 1 9.765 -2.116 9.647 1.00 0.00 N -HETATM 713 C5 DGN H 1 8.539 -2.703 9.203 1.00 0.00 C -HETATM 714 C6 DGN H 1 8.230 -4.072 8.843 1.00 0.00 C -HETATM 715 O6 DGN H 1 8.984 -5.019 8.945 1.00 0.00 O -HETATM 716 N1 DGN H 1 6.992 -4.216 8.278 1.00 0.00 N -HETATM 717 H1 DGN H 1 6.731 -5.079 7.759 1.00 0.00 H -HETATM 718 C2 DGN H 1 6.089 -3.210 8.331 1.00 0.00 C -HETATM 719 N2 DGN H 1 4.894 -3.547 7.927 1.00 0.00 N -HETATM 720 H21 DGN H 1 4.756 -4.491 7.461 1.00 0.00 H -HETATM 721 H22 DGN H 1 4.273 -2.794 7.568 1.00 0.00 H -HETATM 722 N3 DGN H 1 6.242 -2.053 8.851 1.00 0.00 N -HETATM 723 C4 DGN H 1 7.547 -1.775 9.158 1.00 0.00 C -HETATM 724 C3' DGN H 1 7.397 0.816 12.441 1.00 0.00 C -HETATM 725 H3' DGN H 1 7.795 -0.204 12.642 1.00 0.00 H -HETATM 726 C2' DGN H 1 6.473 0.709 11.212 1.00 0.00 C -HETATM 727 H2' DGN H 1 5.881 -0.251 11.278 1.00 0.00 H -HETATM 728 H2'' DGN H 1 5.798 1.561 11.152 1.00 0.00 H -HETATM 729 O3' DGN H 1 6.740 1.317 13.526 1.00 0.00 O -HETATM 730 HO3' DGN H 1 6.480 2.259 13.381 1.00 0.00 H +HETATM 699 HO5' DGN H 1 11.258 1.815 1.677 1.00 0.00 H +HETATM 700 O5' DGN H 1 11.774 1.976 0.889 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.866 2.455 -0.044 1.00 0.00 C +HETATM 702 H5' DGN H 1 11.248 2.083 -0.973 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.965 3.515 0.042 1.00 0.00 H +HETATM 704 C4' DGN H 1 9.427 2.058 0.161 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.840 2.584 -0.556 1.00 0.00 H +HETATM 706 O4' DGN H 1 9.282 0.682 -0.007 1.00 0.00 O +HETATM 707 C1' DGN H 1 8.075 0.169 0.493 1.00 0.00 C +HETATM 708 H1' DGN H 1 7.419 -0.153 -0.305 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.336 -1.035 1.305 1.00 0.00 N +HETATM 710 C8 DGN H 1 8.476 -2.303 0.834 1.00 0.00 C +HETATM 711 H8 DGN H 1 8.463 -2.467 -0.255 1.00 0.00 H +HETATM 712 N7 DGN H 1 8.874 -3.229 1.613 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.715 -2.600 2.852 1.00 0.00 C +HETATM 714 C6 DGN H 1 8.944 -3.140 4.209 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.384 -4.259 4.515 1.00 0.00 O +HETATM 716 N1 DGN H 1 8.588 -2.267 5.195 1.00 0.00 N +HETATM 717 H1 DGN H 1 8.226 -2.562 6.068 1.00 0.00 H +HETATM 718 C2 DGN H 1 8.253 -0.990 4.973 1.00 0.00 C +HETATM 719 N2 DGN H 1 7.639 -0.350 5.938 1.00 0.00 N +HETATM 720 H21 DGN H 1 7.159 -0.858 6.672 1.00 0.00 H +HETATM 721 H22 DGN H 1 7.181 0.461 5.520 1.00 0.00 H +HETATM 722 N3 DGN H 1 8.210 -0.390 3.774 1.00 0.00 N +HETATM 723 C4 DGN H 1 8.438 -1.210 2.701 1.00 0.00 C +HETATM 724 C3' DGN H 1 8.696 2.277 1.499 1.00 0.00 C +HETATM 725 H3' DGN H 1 9.366 1.907 2.288 1.00 0.00 H +HETATM 726 C2' DGN H 1 7.444 1.391 1.222 1.00 0.00 C +HETATM 727 H2' DGN H 1 6.923 1.178 2.186 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.800 1.980 0.616 1.00 0.00 H +HETATM 729 O3' DGN H 1 8.177 3.603 1.766 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.485 3.809 1.095 1.00 0.00 H TER 731 DGN H 1 -HETATM 732 HO5' DTN I 1 13.204 -6.252 1.284 1.00 0.00 H -HETATM 733 O5' DTN I 1 13.006 -6.921 0.578 1.00 0.00 O -HETATM 734 C5' DTN I 1 11.900 -6.414 -0.222 1.00 0.00 C -HETATM 735 H5' DTN I 1 11.812 -7.025 -1.140 1.00 0.00 H -HETATM 736 H5'' DTN I 1 12.101 -5.343 -0.455 1.00 0.00 H -HETATM 737 C4' DTN I 1 10.543 -6.423 0.463 1.00 0.00 C -HETATM 738 H4' DTN I 1 10.814 -6.409 1.505 1.00 0.00 H -HETATM 739 O4' DTN I 1 9.761 -5.295 0.001 1.00 0.00 O -HETATM 740 C1' DTN I 1 8.514 -5.530 0.623 1.00 0.00 C -HETATM 741 H1' DTN I 1 8.605 -5.073 1.654 1.00 0.00 H -HETATM 742 N1 DTN I 1 7.496 -4.809 -0.104 1.00 0.00 N -HETATM 743 C6 DTN I 1 6.952 -3.702 0.475 1.00 0.00 C -HETATM 744 H6 DTN I 1 7.069 -3.667 1.483 1.00 0.00 H -HETATM 745 C5 DTN I 1 6.089 -2.862 -0.176 1.00 0.00 C -HETATM 746 C7 DTN I 1 5.306 -1.827 0.618 1.00 0.00 C -HETATM 747 H71 DTN I 1 5.148 -2.179 1.677 1.00 0.00 H -HETATM 748 H72 DTN I 1 5.885 -0.923 0.678 1.00 0.00 H -HETATM 749 H73 DTN I 1 4.379 -1.515 0.103 1.00 0.00 H -HETATM 750 C4 DTN I 1 5.718 -3.211 -1.554 1.00 0.00 C -HETATM 751 O4 DTN I 1 5.017 -2.614 -2.288 1.00 0.00 O -HETATM 752 N3 DTN I 1 6.440 -4.239 -2.124 1.00 0.00 N -HETATM 753 H3 DTN I 1 6.128 -4.484 -3.042 1.00 0.00 H -HETATM 754 C2 DTN I 1 7.294 -5.063 -1.469 1.00 0.00 C -HETATM 755 O2 DTN I 1 7.816 -5.916 -2.157 1.00 0.00 O -HETATM 756 C3' DTN I 1 9.591 -7.663 0.284 1.00 0.00 C -HETATM 757 H3' DTN I 1 9.462 -7.903 -0.808 1.00 0.00 H -HETATM 758 C2' DTN I 1 8.265 -7.053 0.811 1.00 0.00 C -HETATM 759 H2' DTN I 1 7.456 -7.415 0.277 1.00 0.00 H -HETATM 760 H2'' DTN I 1 8.118 -7.259 1.897 1.00 0.00 H -HETATM 761 O3' DTN I 1 9.903 -8.968 0.904 1.00 0.00 O -HETATM 762 HO3' DTN I 1 9.315 -9.692 0.548 1.00 0.00 H +HETATM 732 HO5' DTN I 1 16.502 0.189 4.346 1.00 0.00 H +HETATM 733 O5' DTN I 1 16.281 0.174 5.264 1.00 0.00 O +HETATM 734 C5' DTN I 1 15.122 1.022 5.336 1.00 0.00 C +HETATM 735 H5' DTN I 1 15.356 1.881 4.644 1.00 0.00 H +HETATM 736 H5'' DTN I 1 15.095 1.482 6.324 1.00 0.00 H +HETATM 737 C4' DTN I 1 13.729 0.623 4.984 1.00 0.00 C +HETATM 738 H4' DTN I 1 13.092 1.500 5.256 1.00 0.00 H +HETATM 739 O4' DTN I 1 13.473 0.250 3.589 1.00 0.00 O +HETATM 740 C1' DTN I 1 12.321 -0.416 3.506 1.00 0.00 C +HETATM 741 H1' DTN I 1 11.661 0.431 3.179 1.00 0.00 H +HETATM 742 N1 DTN I 1 12.303 -1.541 2.483 1.00 0.00 N +HETATM 743 C6 DTN I 1 11.685 -1.379 1.276 1.00 0.00 C +HETATM 744 H6 DTN I 1 11.293 -0.389 1.082 1.00 0.00 H +HETATM 745 C5 DTN I 1 11.740 -2.332 0.297 1.00 0.00 C +HETATM 746 C7 DTN I 1 11.069 -2.087 -1.095 1.00 0.00 C +HETATM 747 H71 DTN I 1 11.835 -2.230 -1.858 1.00 0.00 H +HETATM 748 H72 DTN I 1 10.313 -2.821 -1.293 1.00 0.00 H +HETATM 749 H73 DTN I 1 10.597 -1.094 -1.108 1.00 0.00 H +HETATM 750 C4 DTN I 1 12.508 -3.586 0.591 1.00 0.00 C +HETATM 751 O4 DTN I 1 12.854 -4.515 -0.113 1.00 0.00 O +HETATM 752 N3 DTN I 1 12.789 -3.791 1.868 1.00 0.00 N +HETATM 753 H3 DTN I 1 13.141 -4.660 2.195 1.00 0.00 H +HETATM 754 C2 DTN I 1 12.916 -2.749 2.810 1.00 0.00 C +HETATM 755 O2 DTN I 1 13.605 -2.931 3.842 1.00 0.00 O +HETATM 756 C3' DTN I 1 13.233 -0.590 5.742 1.00 0.00 C +HETATM 757 H3' DTN I 1 13.903 -1.448 5.766 1.00 0.00 H +HETATM 758 C2' DTN I 1 11.956 -0.867 4.911 1.00 0.00 C +HETATM 759 H2' DTN I 1 11.737 -1.881 5.033 1.00 0.00 H +HETATM 760 H2'' DTN I 1 11.107 -0.270 5.264 1.00 0.00 H +HETATM 761 O3' DTN I 1 12.968 -0.314 7.069 1.00 0.00 O +HETATM 762 HO3' DTN I 1 12.561 -1.033 7.473 1.00 0.00 H TER 763 DTN I 1 ENDMDL MODEL 5 -ATOM 1 HO5' DA A 1 -9.703 -10.857 3.818 1.00 0.00 H -ATOM 2 O5' DA A 1 -10.250 -10.725 4.610 1.00 0.00 O -ATOM 3 C5' DA A 1 -10.687 -9.356 4.620 1.00 0.00 C -ATOM 4 H5' DA A 1 -10.003 -8.896 5.406 1.00 0.00 H -ATOM 5 H5'' DA A 1 -11.775 -9.359 4.889 1.00 0.00 H -ATOM 6 C4' DA A 1 -10.602 -8.614 3.307 1.00 0.00 C -ATOM 7 H4' DA A 1 -11.352 -7.797 3.243 1.00 0.00 H -ATOM 8 O4' DA A 1 -9.348 -7.941 3.147 1.00 0.00 O -ATOM 9 C1' DA A 1 -9.014 -7.532 1.854 1.00 0.00 C -ATOM 10 H1' DA A 1 -9.320 -6.527 1.645 1.00 0.00 H -ATOM 11 N9 DA A 1 -7.507 -7.595 1.709 1.00 0.00 N -ATOM 12 C8 DA A 1 -6.668 -6.929 2.515 1.00 0.00 C -ATOM 13 H8 DA A 1 -7.004 -6.454 3.331 1.00 0.00 H -ATOM 14 N7 DA A 1 -5.433 -6.895 2.130 1.00 0.00 N -ATOM 15 C5 DA A 1 -5.516 -7.566 0.908 1.00 0.00 C -ATOM 16 C6 DA A 1 -4.561 -7.837 -0.024 1.00 0.00 C -ATOM 17 N6 DA A 1 -3.308 -7.448 -0.003 1.00 0.00 N -ATOM 18 H61 DA A 1 -2.837 -7.565 -0.834 1.00 0.00 H -ATOM 19 H62 DA A 1 -3.165 -6.593 0.580 1.00 0.00 H -ATOM 20 N1 DA A 1 -4.850 -8.468 -1.120 1.00 0.00 N -ATOM 21 C2 DA A 1 -6.115 -8.815 -1.309 1.00 0.00 C -ATOM 22 H2 DA A 1 -6.385 -9.168 -2.266 1.00 0.00 H -ATOM 23 N3 DA A 1 -7.187 -8.633 -0.556 1.00 0.00 N -ATOM 24 C4 DA A 1 -6.818 -7.979 0.613 1.00 0.00 C -ATOM 25 C3' DA A 1 -10.607 -9.490 2.038 1.00 0.00 C -ATOM 26 H3' DA A 1 -9.959 -10.401 2.113 1.00 0.00 H -ATOM 27 C2' DA A 1 -9.920 -8.480 1.065 1.00 0.00 C -ATOM 28 H2' DA A 1 -9.373 -9.110 0.414 1.00 0.00 H -ATOM 29 H2'' DA A 1 -10.687 -7.912 0.491 1.00 0.00 H -ATOM 30 O3' DA A 1 -11.911 -9.872 1.464 1.00 0.00 O -ATOM 31 P DA A 2 -13.396 -8.993 1.618 1.00 0.00 P -ATOM 32 OP1 DA A 2 -13.565 -8.445 2.979 1.00 0.00 O -ATOM 33 OP2 DA A 2 -14.384 -9.937 1.055 1.00 0.00 O -ATOM 34 O5' DA A 2 -13.273 -7.803 0.558 1.00 0.00 O -ATOM 35 C5' DA A 2 -12.887 -6.478 0.824 1.00 0.00 C -ATOM 36 H5' DA A 2 -11.793 -6.456 0.936 1.00 0.00 H -ATOM 37 H5'' DA A 2 -13.369 -6.225 1.812 1.00 0.00 H -ATOM 38 C4' DA A 2 -13.242 -5.437 -0.176 1.00 0.00 C -ATOM 39 H4' DA A 2 -14.167 -5.759 -0.745 1.00 0.00 H -ATOM 40 O4' DA A 2 -13.495 -4.208 0.461 1.00 0.00 O -ATOM 41 C1' DA A 2 -13.355 -3.208 -0.499 1.00 0.00 C -ATOM 42 H1' DA A 2 -14.332 -3.070 -0.993 1.00 0.00 H -ATOM 43 N9 DA A 2 -13.034 -1.905 0.103 1.00 0.00 N -ATOM 44 C8 DA A 2 -12.096 -1.601 1.090 1.00 0.00 C -ATOM 45 H8 DA A 2 -11.589 -2.368 1.680 1.00 0.00 H -ATOM 46 N7 DA A 2 -11.886 -0.352 1.278 1.00 0.00 N -ATOM 47 C5 DA A 2 -12.514 0.261 0.166 1.00 0.00 C -ATOM 48 C6 DA A 2 -12.635 1.601 -0.314 1.00 0.00 C -ATOM 49 N6 DA A 2 -11.902 2.609 0.058 1.00 0.00 N -ATOM 50 H61 DA A 2 -11.705 3.252 -0.714 1.00 0.00 H -ATOM 51 H62 DA A 2 -11.091 2.324 0.525 1.00 0.00 H -ATOM 52 N1 DA A 2 -13.600 1.900 -1.147 1.00 0.00 N -ATOM 53 C2 DA A 2 -14.318 0.930 -1.619 1.00 0.00 C -ATOM 54 H2 DA A 2 -15.150 1.180 -2.198 1.00 0.00 H -ATOM 55 N3 DA A 2 -14.318 -0.364 -1.418 1.00 0.00 N -ATOM 56 C4 DA A 2 -13.353 -0.641 -0.460 1.00 0.00 C -ATOM 57 C3' DA A 2 -12.241 -5.262 -1.220 1.00 0.00 C -ATOM 58 H3' DA A 2 -11.250 -5.455 -0.784 1.00 0.00 H -ATOM 59 C2' DA A 2 -12.328 -3.761 -1.490 1.00 0.00 C -ATOM 60 H2' DA A 2 -11.388 -3.296 -1.340 1.00 0.00 H -ATOM 61 H2'' DA A 2 -12.690 -3.556 -2.504 1.00 0.00 H -ATOM 62 O3' DA A 2 -12.642 -6.136 -2.265 1.00 0.00 O -ATOM 63 P DA A 3 -11.824 -6.269 -3.651 1.00 0.00 P -ATOM 64 OP1 DA A 3 -12.016 -5.116 -4.462 1.00 0.00 O -ATOM 65 OP2 DA A 3 -12.189 -7.539 -4.271 1.00 0.00 O -ATOM 66 O5' DA A 3 -10.260 -6.380 -3.305 1.00 0.00 O -ATOM 67 C5' DA A 3 -9.405 -5.249 -3.102 1.00 0.00 C -ATOM 68 H5' DA A 3 -8.781 -5.136 -3.974 1.00 0.00 H -ATOM 69 H5'' DA A 3 -9.913 -4.253 -2.961 1.00 0.00 H -ATOM 70 C4' DA A 3 -8.337 -5.487 -1.990 1.00 0.00 C -ATOM 71 H4' DA A 3 -8.762 -6.132 -1.233 1.00 0.00 H -ATOM 72 O4' DA A 3 -7.173 -5.994 -2.607 1.00 0.00 O -ATOM 73 C1' DA A 3 -6.084 -5.223 -2.248 1.00 0.00 C -ATOM 74 H1' DA A 3 -5.656 -5.541 -1.282 1.00 0.00 H -ATOM 75 N9 DA A 3 -5.095 -5.111 -3.299 1.00 0.00 N -ATOM 76 C8 DA A 3 -5.249 -5.075 -4.640 1.00 0.00 C -ATOM 77 H8 DA A 3 -6.169 -5.166 -5.153 1.00 0.00 H -ATOM 78 N7 DA A 3 -4.171 -4.877 -5.373 1.00 0.00 N -ATOM 79 C5 DA A 3 -3.169 -4.756 -4.347 1.00 0.00 C -ATOM 80 C6 DA A 3 -1.850 -4.288 -4.269 1.00 0.00 C -ATOM 81 N6 DA A 3 -1.322 -3.468 -5.156 1.00 0.00 N -ATOM 82 H61 DA A 3 -0.573 -2.855 -4.807 1.00 0.00 H -ATOM 83 H62 DA A 3 -1.962 -3.118 -5.811 1.00 0.00 H -ATOM 84 N1 DA A 3 -1.122 -4.298 -3.171 1.00 0.00 N -ATOM 85 C2 DA A 3 -1.783 -4.672 -2.103 1.00 0.00 C -ATOM 86 H2 DA A 3 -1.193 -4.868 -1.313 1.00 0.00 H -ATOM 87 N3 DA A 3 -3.033 -5.085 -1.949 1.00 0.00 N -ATOM 88 C4 DA A 3 -3.703 -5.061 -3.116 1.00 0.00 C -ATOM 89 C3' DA A 3 -7.940 -4.161 -1.361 1.00 0.00 C -ATOM 90 H3' DA A 3 -8.707 -3.421 -1.549 1.00 0.00 H -ATOM 91 C2' DA A 3 -6.642 -3.771 -2.069 1.00 0.00 C -ATOM 92 H2' DA A 3 -6.800 -3.444 -3.081 1.00 0.00 H -ATOM 93 H2'' DA A 3 -6.024 -3.111 -1.552 1.00 0.00 H -ATOM 94 O3' DA A 3 -7.624 -4.316 0.021 1.00 0.00 O -ATOM 95 P DC A 4 -8.540 -3.628 1.071 1.00 0.00 P -ATOM 96 OP1 DC A 4 -8.258 -4.302 2.334 1.00 0.00 O -ATOM 97 OP2 DC A 4 -9.932 -3.584 0.553 1.00 0.00 O -ATOM 98 O5' DC A 4 -7.908 -2.110 1.206 1.00 0.00 O -ATOM 99 C5' DC A 4 -7.706 -1.129 0.211 1.00 0.00 C -ATOM 100 H5' DC A 4 -6.659 -0.817 0.287 1.00 0.00 H -ATOM 101 H5'' DC A 4 -7.902 -1.488 -0.785 1.00 0.00 H -ATOM 102 C4' DC A 4 -8.613 0.097 0.367 1.00 0.00 C -ATOM 103 H4' DC A 4 -9.628 -0.135 -0.053 1.00 0.00 H -ATOM 104 O4' DC A 4 -8.805 0.415 1.728 1.00 0.00 O -ATOM 105 C1' DC A 4 -8.240 1.652 2.061 1.00 0.00 C -ATOM 106 H1' DC A 4 -8.979 2.412 2.267 1.00 0.00 H -ATOM 107 N1 DC A 4 -7.426 1.351 3.284 1.00 0.00 N -ATOM 108 C6 DC A 4 -6.387 0.469 3.262 1.00 0.00 C -ATOM 109 H6 DC A 4 -5.980 0.182 2.279 1.00 0.00 H -ATOM 110 C5 DC A 4 -5.941 -0.087 4.432 1.00 0.00 C -ATOM 111 H5 DC A 4 -5.233 -0.895 4.284 1.00 0.00 H -ATOM 112 C4 DC A 4 -6.741 0.216 5.610 1.00 0.00 C -ATOM 113 N4 DC A 4 -6.274 -0.213 6.756 1.00 0.00 N -ATOM 114 H41 DC A 4 -5.380 -0.735 6.741 1.00 0.00 H -ATOM 115 H42 DC A 4 -6.627 0.309 7.582 1.00 0.00 H -ATOM 116 N3 DC A 4 -7.759 1.050 5.720 1.00 0.00 N -ATOM 117 C2 DC A 4 -8.046 1.673 4.489 1.00 0.00 C -ATOM 118 O2 DC A 4 -8.886 2.576 4.511 1.00 0.00 O -ATOM 119 C3' DC A 4 -8.052 1.376 -0.360 1.00 0.00 C -ATOM 120 H3' DC A 4 -7.265 1.125 -1.052 1.00 0.00 H -ATOM 121 C2' DC A 4 -7.476 2.137 0.842 1.00 0.00 C -ATOM 122 H2' DC A 4 -6.404 2.001 0.993 1.00 0.00 H -ATOM 123 H2'' DC A 4 -7.628 3.215 0.742 1.00 0.00 H -ATOM 124 O3' DC A 4 -9.142 2.153 -0.942 1.00 0.00 O -ATOM 125 P DG A 5 -9.603 1.963 -2.396 1.00 0.00 P -ATOM 126 OP1 DG A 5 -9.826 3.238 -3.078 1.00 0.00 O -ATOM 127 OP2 DG A 5 -10.826 1.103 -2.350 1.00 0.00 O -ATOM 128 O5' DG A 5 -8.558 1.180 -3.372 1.00 0.00 O -ATOM 129 C5' DG A 5 -7.173 1.509 -3.812 1.00 0.00 C -ATOM 130 H5' DG A 5 -6.519 1.392 -2.992 1.00 0.00 H -ATOM 131 H5'' DG A 5 -7.171 2.611 -4.126 1.00 0.00 H -ATOM 132 C4' DG A 5 -6.777 0.733 -5.094 1.00 0.00 C -ATOM 133 H4' DG A 5 -6.940 -0.324 -4.811 1.00 0.00 H -ATOM 134 O4' DG A 5 -7.627 1.010 -6.214 1.00 0.00 O -ATOM 135 C1' DG A 5 -7.124 2.048 -7.012 1.00 0.00 C -ATOM 136 H1' DG A 5 -7.245 1.651 -8.093 1.00 0.00 H -ATOM 137 N9 DG A 5 -8.045 3.251 -7.000 1.00 0.00 N -ATOM 138 C8 DG A 5 -7.655 4.540 -6.863 1.00 0.00 C -ATOM 139 H8 DG A 5 -6.653 4.841 -6.984 1.00 0.00 H -ATOM 140 N7 DG A 5 -8.576 5.386 -6.441 1.00 0.00 N -ATOM 141 C5 DG A 5 -9.720 4.529 -6.378 1.00 0.00 C -ATOM 142 C6 DG A 5 -10.953 4.673 -5.634 1.00 0.00 C -ATOM 143 O6 DG A 5 -11.671 5.673 -5.420 1.00 0.00 O -ATOM 144 N1 DG A 5 -11.564 3.474 -5.302 1.00 0.00 N -ATOM 145 H1 DG A 5 -11.528 3.355 -4.280 1.00 0.00 H -ATOM 146 C2 DG A 5 -11.168 2.278 -5.830 1.00 0.00 C -ATOM 147 N2 DG A 5 -11.379 1.185 -5.030 1.00 0.00 N -ATOM 148 H21 DG A 5 -11.231 1.402 -4.107 1.00 0.00 H -ATOM 149 H22 DG A 5 -10.929 0.314 -5.300 1.00 0.00 H -ATOM 150 N3 DG A 5 -10.247 2.228 -6.757 1.00 0.00 N -ATOM 151 C4 DG A 5 -9.410 3.288 -6.895 1.00 0.00 C -ATOM 152 C3' DG A 5 -5.410 1.039 -5.628 1.00 0.00 C -ATOM 153 H3' DG A 5 -4.811 1.384 -4.790 1.00 0.00 H -ATOM 154 C2' DG A 5 -5.687 2.205 -6.636 1.00 0.00 C -ATOM 155 H2' DG A 5 -5.641 3.112 -6.074 1.00 0.00 H -ATOM 156 H2'' DG A 5 -4.995 2.237 -7.497 1.00 0.00 H -ATOM 157 O3' DG A 5 -4.851 0.009 -6.435 1.00 0.00 O -ATOM 158 P DT A 6 -4.690 -1.483 -5.936 1.00 0.00 P -ATOM 159 OP1 DT A 6 -3.431 -1.935 -6.622 1.00 0.00 O -ATOM 160 OP2 DT A 6 -5.972 -2.140 -6.266 1.00 0.00 O -ATOM 161 O5' DT A 6 -4.463 -1.536 -4.311 1.00 0.00 O -ATOM 162 C5' DT A 6 -3.367 -0.883 -3.692 1.00 0.00 C -ATOM 163 H5' DT A 6 -2.432 -1.287 -3.984 1.00 0.00 H -ATOM 164 H5'' DT A 6 -3.351 0.088 -4.107 1.00 0.00 H -ATOM 165 C4' DT A 6 -3.551 -0.717 -2.138 1.00 0.00 C -ATOM 166 H4' DT A 6 -4.405 -0.076 -2.024 1.00 0.00 H -ATOM 167 O4' DT A 6 -3.614 -1.990 -1.465 1.00 0.00 O -ATOM 168 C1' DT A 6 -3.498 -1.516 -0.092 1.00 0.00 C -ATOM 169 H1' DT A 6 -4.370 -0.919 0.114 1.00 0.00 H -ATOM 170 N1 DT A 6 -3.450 -2.634 1.019 1.00 0.00 N -ATOM 171 C6 DT A 6 -4.516 -2.832 1.875 1.00 0.00 C -ATOM 172 H6 DT A 6 -5.415 -2.177 1.904 1.00 0.00 H -ATOM 173 C5 DT A 6 -4.375 -3.595 2.994 1.00 0.00 C -ATOM 174 C7 DT A 6 -5.478 -3.709 3.971 1.00 0.00 C -ATOM 175 H71 DT A 6 -5.493 -4.759 4.081 1.00 0.00 H -ATOM 176 H72 DT A 6 -5.274 -3.333 4.913 1.00 0.00 H -ATOM 177 H73 DT A 6 -6.394 -3.181 3.724 1.00 0.00 H -ATOM 178 C4 DT A 6 -3.140 -4.395 3.191 1.00 0.00 C -ATOM 179 O4 DT A 6 -2.981 -5.111 4.165 1.00 0.00 O -ATOM 180 N3 DT A 6 -2.162 -4.192 2.246 1.00 0.00 N -ATOM 181 H3 DT A 6 -1.217 -4.579 2.425 1.00 0.00 H -ATOM 182 C2 DT A 6 -2.344 -3.464 1.092 1.00 0.00 C -ATOM 183 O2 DT A 6 -1.402 -3.495 0.294 1.00 0.00 O -ATOM 184 C3' DT A 6 -2.333 -0.097 -1.500 1.00 0.00 C -ATOM 185 H3' DT A 6 -1.502 -0.483 -2.076 1.00 0.00 H -ATOM 186 C2' DT A 6 -2.345 -0.553 -0.058 1.00 0.00 C -ATOM 187 H2' DT A 6 -1.410 -1.033 0.114 1.00 0.00 H -ATOM 188 H2'' DT A 6 -2.522 0.310 0.573 1.00 0.00 H -ATOM 189 O3' DT A 6 -2.410 1.287 -1.694 1.00 0.00 O -ATOM 190 P DA A 7 -3.462 2.342 -1.029 1.00 0.00 P -ATOM 191 OP1 DA A 7 -2.700 3.302 -0.172 1.00 0.00 O -ATOM 192 OP2 DA A 7 -4.540 1.616 -0.451 1.00 0.00 O -ATOM 193 O5' DA A 7 -3.910 3.089 -2.368 1.00 0.00 O -ATOM 194 C5' DA A 7 -3.191 4.033 -3.117 1.00 0.00 C -ATOM 195 H5' DA A 7 -3.135 4.919 -2.428 1.00 0.00 H -ATOM 196 H5'' DA A 7 -2.133 3.741 -3.308 1.00 0.00 H -ATOM 197 C4' DA A 7 -3.989 4.347 -4.444 1.00 0.00 C -ATOM 198 H4' DA A 7 -3.987 3.502 -5.115 1.00 0.00 H -ATOM 199 O4' DA A 7 -5.390 4.539 -4.066 1.00 0.00 O -ATOM 200 C1' DA A 7 -5.586 5.924 -3.913 1.00 0.00 C -ATOM 201 H1' DA A 7 -6.448 6.215 -4.548 1.00 0.00 H -ATOM 202 N9 DA A 7 -5.933 6.202 -2.458 1.00 0.00 N -ATOM 203 C8 DA A 7 -6.814 5.464 -1.698 1.00 0.00 C -ATOM 204 H8 DA A 7 -7.113 4.478 -2.072 1.00 0.00 H -ATOM 205 N7 DA A 7 -7.191 6.015 -0.607 1.00 0.00 N -ATOM 206 C5 DA A 7 -6.505 7.232 -0.623 1.00 0.00 C -ATOM 207 C6 DA A 7 -6.402 8.300 0.243 1.00 0.00 C -ATOM 208 N6 DA A 7 -6.929 8.287 1.460 1.00 0.00 N -ATOM 209 H61 DA A 7 -6.439 8.724 2.215 1.00 0.00 H -ATOM 210 H62 DA A 7 -7.442 7.466 1.730 1.00 0.00 H -ATOM 211 N1 DA A 7 -5.731 9.406 -0.032 1.00 0.00 N -ATOM 212 C2 DA A 7 -5.116 9.415 -1.211 1.00 0.00 C -ATOM 213 H2 DA A 7 -4.569 10.207 -1.482 1.00 0.00 H -ATOM 214 N3 DA A 7 -5.133 8.506 -2.148 1.00 0.00 N -ATOM 215 C4 DA A 7 -5.781 7.388 -1.730 1.00 0.00 C -ATOM 216 C3' DA A 7 -3.663 5.558 -5.276 1.00 0.00 C -ATOM 217 H3' DA A 7 -2.566 5.719 -5.351 1.00 0.00 H -ATOM 218 C2' DA A 7 -4.356 6.682 -4.447 1.00 0.00 C -ATOM 219 H2' DA A 7 -3.629 6.935 -3.656 1.00 0.00 H -ATOM 220 H2'' DA A 7 -4.635 7.547 -5.056 1.00 0.00 H -ATOM 221 O3' DA A 7 -4.293 5.454 -6.531 1.00 0.00 O -ATOM 222 P DA A 8 -4.039 6.317 -7.820 1.00 0.00 P -ATOM 223 OP1 DA A 8 -3.519 7.599 -7.358 1.00 0.00 O -ATOM 224 OP2 DA A 8 -5.312 6.457 -8.634 1.00 0.00 O -ATOM 225 O5' DA A 8 -3.002 5.575 -8.775 1.00 0.00 O -ATOM 226 C5' DA A 8 -1.701 5.281 -8.330 1.00 0.00 C -ATOM 227 H5' DA A 8 -1.273 6.009 -7.618 1.00 0.00 H -ATOM 228 H5'' DA A 8 -1.722 4.288 -7.850 1.00 0.00 H -ATOM 229 C4' DA A 8 -0.731 5.212 -9.509 1.00 0.00 C -ATOM 230 H4' DA A 8 -0.887 6.032 -10.235 1.00 0.00 H -ATOM 231 O4' DA A 8 0.595 5.409 -9.014 1.00 0.00 O -ATOM 232 C1' DA A 8 1.139 4.167 -8.638 1.00 0.00 C -ATOM 233 H1' DA A 8 2.213 4.171 -8.790 1.00 0.00 H -ATOM 234 N9 DA A 8 0.959 3.932 -7.174 1.00 0.00 N -ATOM 235 C8 DA A 8 1.629 4.533 -6.203 1.00 0.00 C -ATOM 236 H8 DA A 8 2.319 5.407 -6.419 1.00 0.00 H -ATOM 237 N7 DA A 8 1.535 4.083 -5.045 1.00 0.00 N -ATOM 238 C5 DA A 8 0.588 3.085 -5.199 1.00 0.00 C -ATOM 239 C6 DA A 8 -0.116 2.282 -4.329 1.00 0.00 C -ATOM 240 N6 DA A 8 -0.084 2.379 -2.999 1.00 0.00 N -ATOM 241 H61 DA A 8 0.483 2.995 -2.492 1.00 0.00 H -ATOM 242 H62 DA A 8 -0.776 1.870 -2.485 1.00 0.00 H -ATOM 243 N1 DA A 8 -0.999 1.377 -4.825 1.00 0.00 N -ATOM 244 C2 DA A 8 -1.174 1.228 -6.131 1.00 0.00 C -ATOM 245 H2 DA A 8 -1.836 0.425 -6.489 1.00 0.00 H -ATOM 246 N3 DA A 8 -0.616 2.069 -7.037 1.00 0.00 N -ATOM 247 C4 DA A 8 0.230 2.969 -6.514 1.00 0.00 C -ATOM 248 C3' DA A 8 -0.762 3.922 -10.269 1.00 0.00 C -ATOM 249 H3' DA A 8 -1.578 3.343 -9.912 1.00 0.00 H -ATOM 250 C2' DA A 8 0.509 3.311 -9.712 1.00 0.00 C -ATOM 251 H2' DA A 8 0.220 2.373 -9.347 1.00 0.00 H -ATOM 252 H2'' DA A 8 1.175 3.150 -10.645 1.00 0.00 H -ATOM 253 O3' DA A 8 -0.642 4.001 -11.666 1.00 0.00 O -ATOM 254 HO3' DA A 8 -0.857 3.164 -12.007 1.00 0.00 H +ATOM 1 HO5' DA A 1 -14.320 -10.453 3.862 1.00 0.00 H +ATOM 2 O5' DA A 1 -13.820 -10.130 3.073 1.00 0.00 O +ATOM 3 C5' DA A 1 -13.974 -8.757 3.000 1.00 0.00 C +ATOM 4 H5' DA A 1 -13.731 -8.343 3.986 1.00 0.00 H +ATOM 5 H5'' DA A 1 -15.024 -8.488 2.900 1.00 0.00 H +ATOM 6 C4' DA A 1 -13.211 -8.028 1.798 1.00 0.00 C +ATOM 7 H4' DA A 1 -13.745 -7.054 1.620 1.00 0.00 H +ATOM 8 O4' DA A 1 -11.834 -7.688 2.100 1.00 0.00 O +ATOM 9 C1' DA A 1 -11.284 -7.121 0.931 1.00 0.00 C +ATOM 10 H1' DA A 1 -11.368 -6.033 0.955 1.00 0.00 H +ATOM 11 N9 DA A 1 -9.800 -7.446 0.867 1.00 0.00 N +ATOM 12 C8 DA A 1 -8.817 -6.625 1.328 1.00 0.00 C +ATOM 13 H8 DA A 1 -8.983 -5.751 1.939 1.00 0.00 H +ATOM 14 N7 DA A 1 -7.613 -7.036 1.027 1.00 0.00 N +ATOM 15 C5 DA A 1 -7.837 -8.189 0.342 1.00 0.00 C +ATOM 16 C6 DA A 1 -6.994 -9.115 -0.298 1.00 0.00 C +ATOM 17 N6 DA A 1 -5.729 -9.095 -0.422 1.00 0.00 N +ATOM 18 H61 DA A 1 -5.470 -9.569 -1.328 1.00 0.00 H +ATOM 19 H62 DA A 1 -5.276 -8.225 -0.124 1.00 0.00 H +ATOM 20 N1 DA A 1 -7.504 -10.254 -0.863 1.00 0.00 N +ATOM 21 C2 DA A 1 -8.811 -10.363 -0.975 1.00 0.00 C +ATOM 22 H2 DA A 1 -9.105 -11.228 -1.556 1.00 0.00 H +ATOM 23 N3 DA A 1 -9.704 -9.563 -0.477 1.00 0.00 N +ATOM 24 C4 DA A 1 -9.173 -8.501 0.268 1.00 0.00 C +ATOM 25 C3' DA A 1 -13.137 -8.620 0.384 1.00 0.00 C +ATOM 26 H3' DA A 1 -12.616 -9.600 0.487 1.00 0.00 H +ATOM 27 C2' DA A 1 -12.175 -7.516 -0.208 1.00 0.00 C +ATOM 28 H2' DA A 1 -11.620 -7.862 -1.052 1.00 0.00 H +ATOM 29 H2'' DA A 1 -12.817 -6.683 -0.589 1.00 0.00 H +ATOM 30 O3' DA A 1 -14.300 -8.762 -0.443 1.00 0.00 O +ATOM 31 P DA A 2 -15.713 -7.918 -0.351 1.00 0.00 P +ATOM 32 OP1 DA A 2 -16.046 -7.586 1.121 1.00 0.00 O +ATOM 33 OP2 DA A 2 -16.801 -8.569 -1.147 1.00 0.00 O +ATOM 34 O5' DA A 2 -15.175 -6.580 -1.042 1.00 0.00 O +ATOM 35 C5' DA A 2 -15.204 -6.509 -2.459 1.00 0.00 C +ATOM 36 H5' DA A 2 -16.161 -6.616 -2.850 1.00 0.00 H +ATOM 37 H5'' DA A 2 -14.705 -7.355 -2.879 1.00 0.00 H +ATOM 38 C4' DA A 2 -14.494 -5.382 -3.187 1.00 0.00 C +ATOM 39 H4' DA A 2 -14.884 -5.312 -4.211 1.00 0.00 H +ATOM 40 O4' DA A 2 -14.889 -4.052 -2.623 1.00 0.00 O +ATOM 41 C1' DA A 2 -13.743 -3.257 -2.609 1.00 0.00 C +ATOM 42 H1' DA A 2 -13.614 -2.916 -3.673 1.00 0.00 H +ATOM 43 N9 DA A 2 -13.791 -2.107 -1.699 1.00 0.00 N +ATOM 44 C8 DA A 2 -13.574 -1.913 -0.343 1.00 0.00 C +ATOM 45 H8 DA A 2 -13.525 -2.743 0.397 1.00 0.00 H +ATOM 46 N7 DA A 2 -13.728 -0.700 0.056 1.00 0.00 N +ATOM 47 C5 DA A 2 -13.611 -0.043 -1.198 1.00 0.00 C +ATOM 48 C6 DA A 2 -13.467 1.302 -1.556 1.00 0.00 C +ATOM 49 N6 DA A 2 -13.152 2.234 -0.704 1.00 0.00 N +ATOM 50 H61 DA A 2 -12.669 2.936 -1.268 1.00 0.00 H +ATOM 51 H62 DA A 2 -12.814 1.948 0.182 1.00 0.00 H +ATOM 52 N1 DA A 2 -13.399 1.684 -2.820 1.00 0.00 N +ATOM 53 C2 DA A 2 -13.514 0.741 -3.734 1.00 0.00 C +ATOM 54 H2 DA A 2 -13.627 1.221 -4.753 1.00 0.00 H +ATOM 55 N3 DA A 2 -13.831 -0.532 -3.565 1.00 0.00 N +ATOM 56 C4 DA A 2 -13.762 -0.885 -2.248 1.00 0.00 C +ATOM 57 C3' DA A 2 -12.933 -5.357 -3.203 1.00 0.00 C +ATOM 58 H3' DA A 2 -12.461 -6.246 -2.773 1.00 0.00 H +ATOM 59 C2' DA A 2 -12.528 -4.164 -2.347 1.00 0.00 C +ATOM 60 H2' DA A 2 -12.540 -4.373 -1.266 1.00 0.00 H +ATOM 61 H2'' DA A 2 -11.623 -3.704 -2.628 1.00 0.00 H +ATOM 62 O3' DA A 2 -12.476 -5.063 -4.539 1.00 0.00 O +ATOM 63 P DA A 3 -11.964 -6.225 -5.579 1.00 0.00 P +ATOM 64 OP1 DA A 3 -11.869 -5.663 -6.910 1.00 0.00 O +ATOM 65 OP2 DA A 3 -12.840 -7.368 -5.336 1.00 0.00 O +ATOM 66 O5' DA A 3 -10.536 -6.541 -5.018 1.00 0.00 O +ATOM 67 C5' DA A 3 -9.549 -5.539 -4.759 1.00 0.00 C +ATOM 68 H5' DA A 3 -8.651 -5.836 -5.328 1.00 0.00 H +ATOM 69 H5'' DA A 3 -9.905 -4.578 -5.130 1.00 0.00 H +ATOM 70 C4' DA A 3 -9.122 -5.414 -3.281 1.00 0.00 C +ATOM 71 H4' DA A 3 -9.921 -5.987 -2.782 1.00 0.00 H +ATOM 72 O4' DA A 3 -7.906 -6.108 -3.004 1.00 0.00 O +ATOM 73 C1' DA A 3 -7.174 -5.397 -2.022 1.00 0.00 C +ATOM 74 H1' DA A 3 -7.643 -5.557 -1.034 1.00 0.00 H +ATOM 75 N9 DA A 3 -5.793 -5.730 -1.929 1.00 0.00 N +ATOM 76 C8 DA A 3 -5.126 -6.076 -0.741 1.00 0.00 C +ATOM 77 H8 DA A 3 -5.575 -5.941 0.272 1.00 0.00 H +ATOM 78 N7 DA A 3 -3.960 -6.676 -0.933 1.00 0.00 N +ATOM 79 C5 DA A 3 -3.879 -6.672 -2.313 1.00 0.00 C +ATOM 80 C6 DA A 3 -2.989 -7.147 -3.304 1.00 0.00 C +ATOM 81 N6 DA A 3 -2.021 -8.028 -3.058 1.00 0.00 N +ATOM 82 H61 DA A 3 -1.386 -8.192 -3.811 1.00 0.00 H +ATOM 83 H62 DA A 3 -1.755 -8.067 -2.042 1.00 0.00 H +ATOM 84 N1 DA A 3 -3.202 -7.087 -4.613 1.00 0.00 N +ATOM 85 C2 DA A 3 -4.141 -6.340 -5.072 1.00 0.00 C +ATOM 86 H2 DA A 3 -4.376 -6.306 -6.123 1.00 0.00 H +ATOM 87 N3 DA A 3 -5.148 -5.936 -4.307 1.00 0.00 N +ATOM 88 C4 DA A 3 -4.910 -6.023 -2.972 1.00 0.00 C +ATOM 89 C3' DA A 3 -8.978 -4.020 -2.614 1.00 0.00 C +ATOM 90 H3' DA A 3 -9.393 -3.321 -3.283 1.00 0.00 H +ATOM 91 C2' DA A 3 -7.484 -3.977 -2.425 1.00 0.00 C +ATOM 92 H2' DA A 3 -6.894 -3.703 -3.353 1.00 0.00 H +ATOM 93 H2'' DA A 3 -7.337 -3.305 -1.571 1.00 0.00 H +ATOM 94 O3' DA A 3 -9.709 -4.191 -1.406 1.00 0.00 O +ATOM 95 P DC A 4 -9.827 -3.200 -0.199 1.00 0.00 P +ATOM 96 OP1 DC A 4 -8.502 -3.204 0.439 1.00 0.00 O +ATOM 97 OP2 DC A 4 -11.137 -3.565 0.460 1.00 0.00 O +ATOM 98 O5' DC A 4 -10.148 -1.744 -0.953 1.00 0.00 O +ATOM 99 C5' DC A 4 -9.472 -0.521 -0.670 1.00 0.00 C +ATOM 100 H5' DC A 4 -8.420 -0.694 -0.422 1.00 0.00 H +ATOM 101 H5'' DC A 4 -9.484 0.119 -1.563 1.00 0.00 H +ATOM 102 C4' DC A 4 -10.183 0.310 0.416 1.00 0.00 C +ATOM 103 H4' DC A 4 -11.221 0.407 0.185 1.00 0.00 H +ATOM 104 O4' DC A 4 -10.039 -0.440 1.609 1.00 0.00 O +ATOM 105 C1' DC A 4 -9.674 0.358 2.702 1.00 0.00 C +ATOM 106 H1' DC A 4 -10.602 0.857 3.118 1.00 0.00 H +ATOM 107 N1 DC A 4 -8.868 -0.314 3.746 1.00 0.00 N +ATOM 108 C6 DC A 4 -8.213 -1.433 3.354 1.00 0.00 C +ATOM 109 H6 DC A 4 -8.248 -1.699 2.335 1.00 0.00 H +ATOM 110 C5 DC A 4 -7.423 -2.040 4.261 1.00 0.00 C +ATOM 111 H5 DC A 4 -6.903 -2.958 3.929 1.00 0.00 H +ATOM 112 C4 DC A 4 -7.211 -1.463 5.518 1.00 0.00 C +ATOM 113 N4 DC A 4 -6.322 -1.913 6.349 1.00 0.00 N +ATOM 114 H41 DC A 4 -5.727 -2.626 6.080 1.00 0.00 H +ATOM 115 H42 DC A 4 -5.880 -1.244 6.904 1.00 0.00 H +ATOM 116 N3 DC A 4 -7.836 -0.338 5.884 1.00 0.00 N +ATOM 117 C2 DC A 4 -8.782 0.224 5.041 1.00 0.00 C +ATOM 118 O2 DC A 4 -9.538 1.170 5.426 1.00 0.00 O +ATOM 119 C3' DC A 4 -9.595 1.696 0.697 1.00 0.00 C +ATOM 120 H3' DC A 4 -8.821 2.068 -0.017 1.00 0.00 H +ATOM 121 C2' DC A 4 -8.954 1.515 2.096 1.00 0.00 C +ATOM 122 H2' DC A 4 -7.878 1.340 1.911 1.00 0.00 H +ATOM 123 H2'' DC A 4 -9.057 2.416 2.766 1.00 0.00 H +ATOM 124 O3' DC A 4 -10.647 2.642 0.827 1.00 0.00 O +ATOM 125 P DG A 5 -10.734 4.212 0.290 1.00 0.00 P +ATOM 126 OP1 DG A 5 -11.384 4.939 1.414 1.00 0.00 O +ATOM 127 OP2 DG A 5 -11.449 4.201 -1.024 1.00 0.00 O +ATOM 128 O5' DG A 5 -9.272 4.779 0.006 1.00 0.00 O +ATOM 129 C5' DG A 5 -8.229 4.879 0.971 1.00 0.00 C +ATOM 130 H5' DG A 5 -8.298 5.838 1.487 1.00 0.00 H +ATOM 131 H5'' DG A 5 -8.393 4.070 1.689 1.00 0.00 H +ATOM 132 C4' DG A 5 -6.897 4.720 0.202 1.00 0.00 C +ATOM 133 H4' DG A 5 -6.178 4.206 0.817 1.00 0.00 H +ATOM 134 O4' DG A 5 -6.942 3.985 -1.020 1.00 0.00 O +ATOM 135 C1' DG A 5 -6.137 4.468 -2.097 1.00 0.00 C +ATOM 136 H1' DG A 5 -5.225 3.893 -2.329 1.00 0.00 H +ATOM 137 N9 DG A 5 -7.099 4.587 -3.246 1.00 0.00 N +ATOM 138 C8 DG A 5 -8.332 5.151 -3.238 1.00 0.00 C +ATOM 139 H8 DG A 5 -8.836 5.305 -2.272 1.00 0.00 H +ATOM 140 N7 DG A 5 -8.962 5.161 -4.409 1.00 0.00 N +ATOM 141 C5 DG A 5 -7.925 4.770 -5.278 1.00 0.00 C +ATOM 142 C6 DG A 5 -7.832 4.731 -6.720 1.00 0.00 C +ATOM 143 O6 DG A 5 -8.677 4.970 -7.570 1.00 0.00 O +ATOM 144 N1 DG A 5 -6.606 4.417 -7.256 1.00 0.00 N +ATOM 145 H1 DG A 5 -6.548 3.878 -8.124 1.00 0.00 H +ATOM 146 C2 DG A 5 -5.513 4.107 -6.476 1.00 0.00 C +ATOM 147 N2 DG A 5 -4.386 3.965 -7.090 1.00 0.00 N +ATOM 148 H21 DG A 5 -4.436 3.694 -8.067 1.00 0.00 H +ATOM 149 H22 DG A 5 -3.571 3.604 -6.510 1.00 0.00 H +ATOM 150 N3 DG A 5 -5.528 4.171 -5.131 1.00 0.00 N +ATOM 151 C4 DG A 5 -6.785 4.532 -4.600 1.00 0.00 C +ATOM 152 C3' DG A 5 -6.327 6.097 -0.276 1.00 0.00 C +ATOM 153 H3' DG A 5 -7.116 6.915 -0.416 1.00 0.00 H +ATOM 154 C2' DG A 5 -5.570 5.836 -1.610 1.00 0.00 C +ATOM 155 H2' DG A 5 -5.818 6.613 -2.326 1.00 0.00 H +ATOM 156 H2'' DG A 5 -4.552 5.794 -1.437 1.00 0.00 H +ATOM 157 O3' DG A 5 -5.363 6.507 0.717 1.00 0.00 O +ATOM 158 P DT A 6 -5.442 7.962 1.423 1.00 0.00 P +ATOM 159 OP1 DT A 6 -6.157 8.903 0.499 1.00 0.00 O +ATOM 160 OP2 DT A 6 -4.030 8.249 1.789 1.00 0.00 O +ATOM 161 O5' DT A 6 -6.316 7.609 2.727 1.00 0.00 O +ATOM 162 C5' DT A 6 -6.000 6.516 3.601 1.00 0.00 C +ATOM 163 H5' DT A 6 -6.400 5.612 3.091 1.00 0.00 H +ATOM 164 H5'' DT A 6 -4.903 6.404 3.701 1.00 0.00 H +ATOM 165 C4' DT A 6 -6.567 6.750 5.013 1.00 0.00 C +ATOM 166 H4' DT A 6 -7.470 7.317 4.888 1.00 0.00 H +ATOM 167 O4' DT A 6 -6.690 5.474 5.561 1.00 0.00 O +ATOM 168 C1' DT A 6 -6.092 5.457 6.748 1.00 0.00 C +ATOM 169 H1' DT A 6 -6.762 5.871 7.464 1.00 0.00 H +ATOM 170 N1 DT A 6 -5.913 4.082 7.179 1.00 0.00 N +ATOM 171 C6 DT A 6 -4.687 3.597 7.394 1.00 0.00 C +ATOM 172 H6 DT A 6 -3.852 4.202 7.157 1.00 0.00 H +ATOM 173 C5 DT A 6 -4.485 2.323 7.686 1.00 0.00 C +ATOM 174 C7 DT A 6 -3.095 1.861 8.154 1.00 0.00 C +ATOM 175 H71 DT A 6 -2.552 2.731 8.563 1.00 0.00 H +ATOM 176 H72 DT A 6 -3.254 1.031 8.859 1.00 0.00 H +ATOM 177 H73 DT A 6 -2.529 1.431 7.289 1.00 0.00 H +ATOM 178 C4 DT A 6 -5.624 1.398 7.917 1.00 0.00 C +ATOM 179 O4 DT A 6 -5.561 0.239 8.352 1.00 0.00 O +ATOM 180 N3 DT A 6 -6.851 2.010 7.671 1.00 0.00 N +ATOM 181 H3 DT A 6 -7.662 1.479 7.506 1.00 0.00 H +ATOM 182 C2 DT A 6 -7.066 3.334 7.493 1.00 0.00 C +ATOM 183 O2 DT A 6 -8.216 3.762 7.638 1.00 0.00 O +ATOM 184 C3' DT A 6 -5.616 7.521 5.926 1.00 0.00 C +ATOM 185 H3' DT A 6 -5.001 8.107 5.242 1.00 0.00 H +ATOM 186 C2' DT A 6 -4.847 6.414 6.636 1.00 0.00 C +ATOM 187 H2' DT A 6 -4.049 6.028 6.072 1.00 0.00 H +ATOM 188 H2'' DT A 6 -4.458 6.754 7.563 1.00 0.00 H +ATOM 189 O3' DT A 6 -6.265 8.506 6.740 1.00 0.00 O +ATOM 190 P DA A 7 -5.938 8.921 8.294 1.00 0.00 P +ATOM 191 OP1 DA A 7 -6.168 7.740 9.130 1.00 0.00 O +ATOM 192 OP2 DA A 7 -6.533 10.251 8.541 1.00 0.00 O +ATOM 193 O5' DA A 7 -4.354 9.235 8.324 1.00 0.00 O +ATOM 194 C5' DA A 7 -3.832 10.449 7.932 1.00 0.00 C +ATOM 195 H5' DA A 7 -3.721 11.239 8.684 1.00 0.00 H +ATOM 196 H5'' DA A 7 -4.463 10.901 7.152 1.00 0.00 H +ATOM 197 C4' DA A 7 -2.487 10.223 7.254 1.00 0.00 C +ATOM 198 H4' DA A 7 -1.804 9.740 7.932 1.00 0.00 H +ATOM 199 O4' DA A 7 -2.613 9.418 6.035 1.00 0.00 O +ATOM 200 C1' DA A 7 -1.863 9.993 5.048 1.00 0.00 C +ATOM 201 H1' DA A 7 -1.179 9.285 4.510 1.00 0.00 H +ATOM 202 N9 DA A 7 -2.744 10.477 3.955 1.00 0.00 N +ATOM 203 C8 DA A 7 -4.142 10.602 3.956 1.00 0.00 C +ATOM 204 H8 DA A 7 -4.713 10.351 4.813 1.00 0.00 H +ATOM 205 N7 DA A 7 -4.622 11.070 2.832 1.00 0.00 N +ATOM 206 C5 DA A 7 -3.498 11.097 1.983 1.00 0.00 C +ATOM 207 C6 DA A 7 -3.376 11.114 0.565 1.00 0.00 C +ATOM 208 N6 DA A 7 -4.269 11.192 -0.369 1.00 0.00 N +ATOM 209 H61 DA A 7 -3.855 10.838 -1.213 1.00 0.00 H +ATOM 210 H62 DA A 7 -5.081 10.726 -0.035 1.00 0.00 H +ATOM 211 N1 DA A 7 -2.151 11.025 -0.011 1.00 0.00 N +ATOM 212 C2 DA A 7 -1.155 10.619 0.804 1.00 0.00 C +ATOM 213 H2 DA A 7 -0.171 10.470 0.367 1.00 0.00 H +ATOM 214 N3 DA A 7 -1.169 10.479 2.113 1.00 0.00 N +ATOM 215 C4 DA A 7 -2.408 10.654 2.632 1.00 0.00 C +ATOM 216 C3' DA A 7 -1.843 11.526 6.845 1.00 0.00 C +ATOM 217 H3' DA A 7 -2.559 12.248 6.503 1.00 0.00 H +ATOM 218 C2' DA A 7 -1.041 11.093 5.689 1.00 0.00 C +ATOM 219 H2' DA A 7 -0.649 11.849 5.038 1.00 0.00 H +ATOM 220 H2'' DA A 7 -0.120 10.660 6.117 1.00 0.00 H +ATOM 221 O3' DA A 7 -0.985 12.045 7.901 1.00 0.00 O +ATOM 222 P DA A 8 0.059 13.302 7.816 1.00 0.00 P +ATOM 223 OP1 DA A 8 0.768 13.548 9.078 1.00 0.00 O +ATOM 224 OP2 DA A 8 -0.682 14.446 7.199 1.00 0.00 O +ATOM 225 O5' DA A 8 1.256 12.851 6.755 1.00 0.00 O +ATOM 226 C5' DA A 8 2.243 11.905 7.152 1.00 0.00 C +ATOM 227 H5' DA A 8 2.908 12.441 7.769 1.00 0.00 H +ATOM 228 H5'' DA A 8 1.788 11.120 7.712 1.00 0.00 H +ATOM 229 C4' DA A 8 3.060 11.352 6.003 1.00 0.00 C +ATOM 230 H4' DA A 8 3.947 10.918 6.418 1.00 0.00 H +ATOM 231 O4' DA A 8 2.619 10.358 5.214 1.00 0.00 O +ATOM 232 C1' DA A 8 3.378 10.257 3.963 1.00 0.00 C +ATOM 233 H1' DA A 8 4.169 9.617 4.236 1.00 0.00 H +ATOM 234 N9 DA A 8 2.602 9.597 2.935 1.00 0.00 N +ATOM 235 C8 DA A 8 1.714 8.561 3.119 1.00 0.00 C +ATOM 236 H8 DA A 8 1.471 8.260 4.080 1.00 0.00 H +ATOM 237 N7 DA A 8 1.269 7.973 2.075 1.00 0.00 N +ATOM 238 C5 DA A 8 1.950 8.657 1.064 1.00 0.00 C +ATOM 239 C6 DA A 8 1.883 8.484 -0.327 1.00 0.00 C +ATOM 240 N6 DA A 8 1.068 7.685 -0.982 1.00 0.00 N +ATOM 241 H61 DA A 8 1.124 7.428 -2.002 1.00 0.00 H +ATOM 242 H62 DA A 8 0.452 7.116 -0.429 1.00 0.00 H +ATOM 243 N1 DA A 8 2.651 9.264 -1.095 1.00 0.00 N +ATOM 244 C2 DA A 8 3.460 10.140 -0.485 1.00 0.00 C +ATOM 245 H2 DA A 8 3.995 10.739 -1.166 1.00 0.00 H +ATOM 246 N3 DA A 8 3.568 10.445 0.800 1.00 0.00 N +ATOM 247 C4 DA A 8 2.829 9.595 1.588 1.00 0.00 C +ATOM 248 C3' DA A 8 3.601 12.431 4.957 1.00 0.00 C +ATOM 249 H3' DA A 8 2.854 13.106 4.473 1.00 0.00 H +ATOM 250 C2' DA A 8 3.895 11.629 3.686 1.00 0.00 C +ATOM 251 H2' DA A 8 3.374 12.124 2.879 1.00 0.00 H +ATOM 252 H2'' DA A 8 4.996 11.651 3.423 1.00 0.00 H +ATOM 253 O3' DA A 8 4.662 13.293 5.375 1.00 0.00 O +ATOM 254 HO3' DA A 8 5.488 12.881 5.178 1.00 0.00 H TER 255 DA A 8 -ATOM 256 HO5' DA B 1 -5.942 -0.090 11.398 1.00 0.00 H -ATOM 257 O5' DA B 1 -6.530 0.534 11.806 1.00 0.00 O -ATOM 258 C5' DA B 1 -6.010 1.788 11.380 1.00 0.00 C -ATOM 259 H5' DA B 1 -4.957 1.716 11.533 1.00 0.00 H -ATOM 260 H5'' DA B 1 -6.500 2.551 11.949 1.00 0.00 H -ATOM 261 C4' DA B 1 -6.343 2.047 9.917 1.00 0.00 C -ATOM 262 H4' DA B 1 -7.406 1.871 9.731 1.00 0.00 H -ATOM 263 O4' DA B 1 -5.472 1.304 9.079 1.00 0.00 O -ATOM 264 C1' DA B 1 -4.354 2.160 8.646 1.00 0.00 C -ATOM 265 H1' DA B 1 -3.407 1.802 9.105 1.00 0.00 H -ATOM 266 N9 DA B 1 -4.094 1.999 7.161 1.00 0.00 N -ATOM 267 C8 DA B 1 -4.520 2.749 6.083 1.00 0.00 C -ATOM 268 H8 DA B 1 -5.095 3.641 6.247 1.00 0.00 H -ATOM 269 N7 DA B 1 -4.019 2.425 4.962 1.00 0.00 N -ATOM 270 C5 DA B 1 -3.286 1.229 5.236 1.00 0.00 C -ATOM 271 C6 DA B 1 -2.530 0.294 4.526 1.00 0.00 C -ATOM 272 N6 DA B 1 -2.257 0.353 3.283 1.00 0.00 N -ATOM 273 H61 DA B 1 -1.901 -0.448 2.737 1.00 0.00 H -ATOM 274 H62 DA B 1 -2.491 1.188 2.809 1.00 0.00 H -ATOM 275 N1 DA B 1 -2.076 -0.844 5.114 1.00 0.00 N -ATOM 276 C2 DA B 1 -2.177 -0.913 6.423 1.00 0.00 C -ATOM 277 H2 DA B 1 -1.796 -1.889 6.792 1.00 0.00 H -ATOM 278 N3 DA B 1 -2.837 -0.101 7.281 1.00 0.00 N -ATOM 279 C4 DA B 1 -3.363 0.966 6.575 1.00 0.00 C -ATOM 280 C3' DA B 1 -6.068 3.509 9.485 1.00 0.00 C -ATOM 281 H3' DA B 1 -6.704 3.635 8.588 1.00 0.00 H -ATOM 282 C2' DA B 1 -4.653 3.575 9.075 1.00 0.00 C -ATOM 283 H2' DA B 1 -4.364 4.280 8.375 1.00 0.00 H -ATOM 284 H2'' DA B 1 -4.038 3.804 9.942 1.00 0.00 H -ATOM 285 O3' DA B 1 -6.322 4.670 10.304 1.00 0.00 O -ATOM 286 P DA B 2 -7.824 5.242 10.666 1.00 0.00 P -ATOM 287 OP1 DA B 2 -7.874 5.738 12.074 1.00 0.00 O -ATOM 288 OP2 DA B 2 -8.875 4.271 10.228 1.00 0.00 O -ATOM 289 O5' DA B 2 -7.911 6.548 9.777 1.00 0.00 O -ATOM 290 C5' DA B 2 -7.897 6.501 8.301 1.00 0.00 C -ATOM 291 H5' DA B 2 -8.155 5.497 7.981 1.00 0.00 H -ATOM 292 H5'' DA B 2 -8.617 7.273 7.880 1.00 0.00 H -ATOM 293 C4' DA B 2 -6.544 7.000 7.785 1.00 0.00 C -ATOM 294 H4' DA B 2 -5.841 6.673 8.545 1.00 0.00 H -ATOM 295 O4' DA B 2 -6.439 6.320 6.602 1.00 0.00 O -ATOM 296 C1' DA B 2 -5.390 6.962 5.872 1.00 0.00 C -ATOM 297 H1' DA B 2 -4.399 6.742 6.274 1.00 0.00 H -ATOM 298 N9 DA B 2 -5.310 6.461 4.465 1.00 0.00 N -ATOM 299 C8 DA B 2 -5.738 5.211 3.988 1.00 0.00 C -ATOM 300 H8 DA B 2 -6.413 4.514 4.491 1.00 0.00 H -ATOM 301 N7 DA B 2 -5.376 4.988 2.716 1.00 0.00 N -ATOM 302 C5 DA B 2 -4.573 6.103 2.425 1.00 0.00 C -ATOM 303 C6 DA B 2 -3.842 6.567 1.325 1.00 0.00 C -ATOM 304 N6 DA B 2 -3.721 5.914 0.194 1.00 0.00 N -ATOM 305 H61 DA B 2 -2.948 6.144 -0.409 1.00 0.00 H -ATOM 306 H62 DA B 2 -3.919 4.923 0.183 1.00 0.00 H -ATOM 307 N1 DA B 2 -3.238 7.740 1.325 1.00 0.00 N -ATOM 308 C2 DA B 2 -3.331 8.496 2.394 1.00 0.00 C -ATOM 309 H2 DA B 2 -2.787 9.437 2.326 1.00 0.00 H -ATOM 310 N3 DA B 2 -3.919 8.234 3.564 1.00 0.00 N -ATOM 311 C4 DA B 2 -4.567 7.023 3.476 1.00 0.00 C -ATOM 312 C3' DA B 2 -6.304 8.528 7.606 1.00 0.00 C -ATOM 313 H3' DA B 2 -7.282 9.107 7.795 1.00 0.00 H -ATOM 314 C2' DA B 2 -5.716 8.388 6.168 1.00 0.00 C -ATOM 315 H2' DA B 2 -6.470 8.839 5.450 1.00 0.00 H -ATOM 316 H2'' DA B 2 -4.768 8.868 6.040 1.00 0.00 H -ATOM 317 O3' DA B 2 -5.303 8.944 8.519 1.00 0.00 O -ATOM 318 P DA B 3 -4.828 10.486 8.644 1.00 0.00 P -ATOM 319 OP1 DA B 3 -4.425 10.848 10.015 1.00 0.00 O -ATOM 320 OP2 DA B 3 -5.913 11.368 8.126 1.00 0.00 O -ATOM 321 O5' DA B 3 -3.459 10.551 7.667 1.00 0.00 O -ATOM 322 C5' DA B 3 -2.502 9.462 7.461 1.00 0.00 C -ATOM 323 H5' DA B 3 -2.459 8.884 8.404 1.00 0.00 H -ATOM 324 H5'' DA B 3 -2.877 8.707 6.826 1.00 0.00 H -ATOM 325 C4' DA B 3 -1.044 9.861 7.146 1.00 0.00 C -ATOM 326 H4' DA B 3 -0.817 10.628 7.851 1.00 0.00 H -ATOM 327 O4' DA B 3 -0.287 8.664 7.285 1.00 0.00 O -ATOM 328 C1' DA B 3 0.192 8.181 5.984 1.00 0.00 C -ATOM 329 H1' DA B 3 1.230 7.737 6.086 1.00 0.00 H -ATOM 330 N9 DA B 3 -0.789 7.195 5.493 1.00 0.00 N -ATOM 331 C8 DA B 3 -1.762 6.375 6.130 1.00 0.00 C -ATOM 332 H8 DA B 3 -2.111 6.515 7.115 1.00 0.00 H -ATOM 333 N7 DA B 3 -2.203 5.417 5.352 1.00 0.00 N -ATOM 334 C5 DA B 3 -1.481 5.504 4.216 1.00 0.00 C -ATOM 335 C6 DA B 3 -1.469 4.851 2.979 1.00 0.00 C -ATOM 336 N6 DA B 3 -2.200 3.829 2.722 1.00 0.00 N -ATOM 337 H61 DA B 3 -2.204 3.534 1.745 1.00 0.00 H -ATOM 338 H62 DA B 3 -2.803 3.438 3.459 1.00 0.00 H -ATOM 339 N1 DA B 3 -0.663 5.195 2.015 1.00 0.00 N -ATOM 340 C2 DA B 3 0.142 6.199 2.221 1.00 0.00 C -ATOM 341 H2 DA B 3 0.898 6.530 1.453 1.00 0.00 H -ATOM 342 N3 DA B 3 0.196 7.016 3.292 1.00 0.00 N -ATOM 343 C4 DA B 3 -0.620 6.596 4.254 1.00 0.00 C -ATOM 344 C3' DA B 3 -0.844 10.398 5.703 1.00 0.00 C -ATOM 345 H3' DA B 3 -1.788 10.195 5.232 1.00 0.00 H -ATOM 346 C2' DA B 3 0.291 9.529 5.174 1.00 0.00 C -ATOM 347 H2' DA B 3 0.248 9.424 4.117 1.00 0.00 H -ATOM 348 H2'' DA B 3 1.227 10.030 5.453 1.00 0.00 H -ATOM 349 O3' DA B 3 -0.450 11.776 5.597 1.00 0.00 O -ATOM 350 HO3' DA B 3 -1.187 12.383 5.677 1.00 0.00 H +ATOM 256 HO5' DA B 1 -4.961 -11.214 5.057 1.00 0.00 H +ATOM 257 O5' DA B 1 -4.675 -10.503 5.663 1.00 0.00 O +ATOM 258 C5' DA B 1 -5.077 -9.239 5.118 1.00 0.00 C +ATOM 259 H5' DA B 1 -5.558 -8.652 5.942 1.00 0.00 H +ATOM 260 H5'' DA B 1 -5.747 -9.443 4.263 1.00 0.00 H +ATOM 261 C4' DA B 1 -3.899 -8.474 4.466 1.00 0.00 C +ATOM 262 H4' DA B 1 -3.237 -8.099 5.252 1.00 0.00 H +ATOM 263 O4' DA B 1 -3.097 -9.195 3.585 1.00 0.00 O +ATOM 264 C1' DA B 1 -2.587 -8.286 2.696 1.00 0.00 C +ATOM 265 H1' DA B 1 -1.940 -7.593 3.204 1.00 0.00 H +ATOM 266 N9 DA B 1 -1.957 -9.054 1.558 1.00 0.00 N +ATOM 267 C8 DA B 1 -2.422 -9.237 0.291 1.00 0.00 C +ATOM 268 H8 DA B 1 -3.365 -8.806 -0.002 1.00 0.00 H +ATOM 269 N7 DA B 1 -1.592 -9.871 -0.497 1.00 0.00 N +ATOM 270 C5 DA B 1 -0.449 -10.019 0.263 1.00 0.00 C +ATOM 271 C6 DA B 1 0.856 -10.437 -0.045 1.00 0.00 C +ATOM 272 N6 DA B 1 1.304 -10.568 -1.263 1.00 0.00 N +ATOM 273 H61 DA B 1 2.335 -10.527 -1.279 1.00 0.00 H +ATOM 274 H62 DA B 1 0.753 -10.089 -1.973 1.00 0.00 H +ATOM 275 N1 DA B 1 1.761 -10.545 0.964 1.00 0.00 N +ATOM 276 C2 DA B 1 1.405 -10.110 2.164 1.00 0.00 C +ATOM 277 H2 DA B 1 2.172 -10.188 2.844 1.00 0.00 H +ATOM 278 N3 DA B 1 0.240 -9.709 2.557 1.00 0.00 N +ATOM 279 C4 DA B 1 -0.678 -9.584 1.531 1.00 0.00 C +ATOM 280 C3' DA B 1 -4.450 -7.279 3.723 1.00 0.00 C +ATOM 281 H3' DA B 1 -5.530 -7.283 3.767 1.00 0.00 H +ATOM 282 C2' DA B 1 -3.805 -7.540 2.389 1.00 0.00 C +ATOM 283 H2' DA B 1 -4.482 -8.161 1.802 1.00 0.00 H +ATOM 284 H2'' DA B 1 -3.609 -6.580 1.928 1.00 0.00 H +ATOM 285 O3' DA B 1 -3.997 -6.079 4.299 1.00 0.00 O +ATOM 286 P DA B 2 -5.013 -4.896 4.419 1.00 0.00 P +ATOM 287 OP1 DA B 2 -4.292 -3.799 5.094 1.00 0.00 O +ATOM 288 OP2 DA B 2 -6.260 -5.380 5.123 1.00 0.00 O +ATOM 289 O5' DA B 2 -5.307 -4.542 2.851 1.00 0.00 O +ATOM 290 C5' DA B 2 -4.321 -3.799 2.088 1.00 0.00 C +ATOM 291 H5' DA B 2 -3.690 -4.632 1.663 1.00 0.00 H +ATOM 292 H5'' DA B 2 -3.771 -3.143 2.783 1.00 0.00 H +ATOM 293 C4' DA B 2 -5.009 -2.994 0.967 1.00 0.00 C +ATOM 294 H4' DA B 2 -5.618 -3.545 0.273 1.00 0.00 H +ATOM 295 O4' DA B 2 -5.834 -1.972 1.552 1.00 0.00 O +ATOM 296 C1' DA B 2 -5.354 -0.636 1.320 1.00 0.00 C +ATOM 297 H1' DA B 2 -6.192 0.051 0.972 1.00 0.00 H +ATOM 298 N9 DA B 2 -4.959 0.024 2.542 1.00 0.00 N +ATOM 299 C8 DA B 2 -4.544 -0.580 3.745 1.00 0.00 C +ATOM 300 H8 DA B 2 -4.730 -1.653 3.956 1.00 0.00 H +ATOM 301 N7 DA B 2 -4.003 0.238 4.647 1.00 0.00 N +ATOM 302 C5 DA B 2 -4.031 1.434 3.918 1.00 0.00 C +ATOM 303 C6 DA B 2 -3.418 2.712 4.147 1.00 0.00 C +ATOM 304 N6 DA B 2 -2.577 3.052 5.120 1.00 0.00 N +ATOM 305 H61 DA B 2 -2.053 3.835 4.967 1.00 0.00 H +ATOM 306 H62 DA B 2 -2.185 2.320 5.614 1.00 0.00 H +ATOM 307 N1 DA B 2 -3.547 3.718 3.252 1.00 0.00 N +ATOM 308 C2 DA B 2 -4.104 3.419 2.137 1.00 0.00 C +ATOM 309 H2 DA B 2 -4.176 4.325 1.504 1.00 0.00 H +ATOM 310 N3 DA B 2 -4.628 2.303 1.689 1.00 0.00 N +ATOM 311 C4 DA B 2 -4.592 1.354 2.674 1.00 0.00 C +ATOM 312 C3' DA B 2 -3.801 -2.222 0.294 1.00 0.00 C +ATOM 313 H3' DA B 2 -2.932 -2.227 0.913 1.00 0.00 H +ATOM 314 C2' DA B 2 -4.306 -0.807 0.219 1.00 0.00 C +ATOM 315 H2' DA B 2 -3.505 -0.089 0.336 1.00 0.00 H +ATOM 316 H2'' DA B 2 -4.795 -0.608 -0.758 1.00 0.00 H +ATOM 317 O3' DA B 2 -3.394 -2.881 -0.876 1.00 0.00 O +ATOM 318 P DA B 3 -3.607 -2.370 -2.408 1.00 0.00 P +ATOM 319 OP1 DA B 3 -4.973 -1.858 -2.666 1.00 0.00 O +ATOM 320 OP2 DA B 3 -3.142 -3.446 -3.342 1.00 0.00 O +ATOM 321 O5' DA B 3 -2.550 -1.162 -2.417 1.00 0.00 O +ATOM 322 C5' DA B 3 -1.105 -1.215 -2.589 1.00 0.00 C +ATOM 323 H5' DA B 3 -0.880 -1.718 -1.675 1.00 0.00 H +ATOM 324 H5'' DA B 3 -0.811 -1.778 -3.505 1.00 0.00 H +ATOM 325 C4' DA B 3 -0.520 0.172 -2.649 1.00 0.00 C +ATOM 326 H4' DA B 3 -0.804 0.643 -3.560 1.00 0.00 H +ATOM 327 O4' DA B 3 -0.944 0.764 -1.386 1.00 0.00 O +ATOM 328 C1' DA B 3 0.135 0.751 -0.501 1.00 0.00 C +ATOM 329 H1' DA B 3 0.457 1.832 -0.369 1.00 0.00 H +ATOM 330 N9 DA B 3 -0.207 0.393 0.924 1.00 0.00 N +ATOM 331 C8 DA B 3 -0.840 1.233 1.841 1.00 0.00 C +ATOM 332 H8 DA B 3 -1.187 2.246 1.555 1.00 0.00 H +ATOM 333 N7 DA B 3 -1.296 0.637 2.932 1.00 0.00 N +ATOM 334 C5 DA B 3 -0.864 -0.669 2.765 1.00 0.00 C +ATOM 335 C6 DA B 3 -1.080 -1.882 3.497 1.00 0.00 C +ATOM 336 N6 DA B 3 -1.790 -1.902 4.614 1.00 0.00 N +ATOM 337 H61 DA B 3 -2.192 -2.767 4.939 1.00 0.00 H +ATOM 338 H62 DA B 3 -2.049 -1.038 4.962 1.00 0.00 H +ATOM 339 N1 DA B 3 -0.940 -3.062 2.903 1.00 0.00 N +ATOM 340 C2 DA B 3 -0.259 -2.980 1.709 1.00 0.00 C +ATOM 341 H2 DA B 3 0.000 -3.894 1.240 1.00 0.00 H +ATOM 342 N3 DA B 3 0.161 -1.983 1.001 1.00 0.00 N +ATOM 343 C4 DA B 3 -0.285 -0.838 1.499 1.00 0.00 C +ATOM 344 C3' DA B 3 1.043 0.145 -2.594 1.00 0.00 C +ATOM 345 H3' DA B 3 1.516 -0.722 -3.076 1.00 0.00 H +ATOM 346 C2' DA B 3 1.325 0.052 -1.130 1.00 0.00 C +ATOM 347 H2' DA B 3 1.506 -1.000 -0.752 1.00 0.00 H +ATOM 348 H2'' DA B 3 2.249 0.680 -0.878 1.00 0.00 H +ATOM 349 O3' DA B 3 1.576 1.376 -2.996 1.00 0.00 O +ATOM 350 HO3' DA B 3 2.488 1.247 -3.194 1.00 0.00 H TER 351 DA B 3 -ATOM 352 HO5' DC C 1 2.257 4.404 0.176 1.00 0.00 H -ATOM 353 O5' DC C 1 2.649 5.207 0.528 1.00 0.00 O -ATOM 354 C5' DC C 1 3.955 4.960 0.939 1.00 0.00 C -ATOM 355 H5' DC C 1 3.897 4.683 1.986 1.00 0.00 H -ATOM 356 H5'' DC C 1 4.500 5.880 0.955 1.00 0.00 H -ATOM 357 C4' DC C 1 4.671 3.979 -0.056 1.00 0.00 C -ATOM 358 H4' DC C 1 5.724 3.967 0.198 1.00 0.00 H -ATOM 359 O4' DC C 1 4.127 2.669 0.028 1.00 0.00 O -ATOM 360 C1' DC C 1 3.787 2.244 -1.235 1.00 0.00 C -ATOM 361 H1' DC C 1 4.638 1.791 -1.716 1.00 0.00 H -ATOM 362 N1 DC C 1 2.682 1.227 -1.200 1.00 0.00 N -ATOM 363 C6 DC C 1 2.045 0.801 -0.012 1.00 0.00 C -ATOM 364 H6 DC C 1 2.177 1.405 0.881 1.00 0.00 H -ATOM 365 C5 DC C 1 1.255 -0.283 0.022 1.00 0.00 C -ATOM 366 H5 DC C 1 0.859 -0.602 0.985 1.00 0.00 H -ATOM 367 C4 DC C 1 1.118 -0.986 -1.245 1.00 0.00 C -ATOM 368 N4 DC C 1 0.335 -2.045 -1.420 1.00 0.00 N -ATOM 369 H41 DC C 1 0.102 -2.407 -2.348 1.00 0.00 H -ATOM 370 H42 DC C 1 0.017 -2.554 -0.568 1.00 0.00 H -ATOM 371 N3 DC C 1 1.611 -0.539 -2.353 1.00 0.00 N -ATOM 372 C2 DC C 1 2.350 0.552 -2.393 1.00 0.00 C -ATOM 373 O2 DC C 1 2.938 0.763 -3.434 1.00 0.00 O -ATOM 374 C3' DC C 1 4.543 4.445 -1.484 1.00 0.00 C -ATOM 375 H3' DC C 1 4.055 5.450 -1.502 1.00 0.00 H -ATOM 376 C2' DC C 1 3.515 3.533 -2.015 1.00 0.00 C -ATOM 377 H2' DC C 1 2.525 3.837 -1.771 1.00 0.00 H -ATOM 378 H2'' DC C 1 3.537 3.425 -3.140 1.00 0.00 H -ATOM 379 O3' DC C 1 5.709 4.222 -2.268 1.00 0.00 O -ATOM 380 P DC C 2 6.474 5.498 -2.879 1.00 0.00 P -ATOM 381 OP1 DC C 2 7.613 5.041 -3.789 1.00 0.00 O -ATOM 382 OP2 DC C 2 6.745 6.424 -1.770 1.00 0.00 O -ATOM 383 O5' DC C 2 5.324 6.092 -3.901 1.00 0.00 O -ATOM 384 C5' DC C 2 5.620 7.452 -4.362 1.00 0.00 C -ATOM 385 H5' DC C 2 6.656 7.506 -4.605 1.00 0.00 H -ATOM 386 H5'' DC C 2 5.479 8.104 -3.563 1.00 0.00 H -ATOM 387 C4' DC C 2 4.831 7.927 -5.550 1.00 0.00 C -ATOM 388 H4' DC C 2 5.288 7.521 -6.481 1.00 0.00 H -ATOM 389 O4' DC C 2 3.408 7.529 -5.469 1.00 0.00 O -ATOM 390 C1' DC C 2 2.633 8.615 -4.815 1.00 0.00 C -ATOM 391 H1' DC C 2 1.948 8.970 -5.561 1.00 0.00 H -ATOM 392 N1 DC C 2 1.813 8.217 -3.592 1.00 0.00 N -ATOM 393 C6 DC C 2 1.729 6.925 -3.211 1.00 0.00 C -ATOM 394 H6 DC C 2 2.450 6.254 -3.650 1.00 0.00 H -ATOM 395 C5 DC C 2 0.855 6.537 -2.262 1.00 0.00 C -ATOM 396 H5 DC C 2 0.962 5.564 -1.821 1.00 0.00 H -ATOM 397 C4 DC C 2 -0.112 7.514 -1.824 1.00 0.00 C -ATOM 398 N4 DC C 2 -0.998 7.187 -0.887 1.00 0.00 N -ATOM 399 H41 DC C 2 -0.785 6.323 -0.454 1.00 0.00 H -ATOM 400 H42 DC C 2 -1.784 7.846 -0.640 1.00 0.00 H -ATOM 401 N3 DC C 2 -0.113 8.729 -2.251 1.00 0.00 N -ATOM 402 C2 DC C 2 0.851 9.101 -3.142 1.00 0.00 C -ATOM 403 O2 DC C 2 0.856 10.288 -3.454 1.00 0.00 O -ATOM 404 C3' DC C 2 4.839 9.409 -5.601 1.00 0.00 C -ATOM 405 H3' DC C 2 5.822 9.705 -5.068 1.00 0.00 H -ATOM 406 C2' DC C 2 3.641 9.703 -4.632 1.00 0.00 C -ATOM 407 H2' DC C 2 4.028 9.704 -3.587 1.00 0.00 H -ATOM 408 H2'' DC C 2 3.219 10.660 -4.948 1.00 0.00 H -ATOM 409 O3' DC C 2 4.711 10.127 -6.829 1.00 0.00 O -ATOM 410 P DC C 3 6.028 10.473 -7.793 1.00 0.00 P -ATOM 411 OP1 DC C 3 7.098 11.016 -6.913 1.00 0.00 O -ATOM 412 OP2 DC C 3 5.708 11.273 -8.999 1.00 0.00 O -ATOM 413 O5' DC C 3 6.618 9.021 -8.356 1.00 0.00 O -ATOM 414 C5' DC C 3 7.741 8.488 -7.690 1.00 0.00 C -ATOM 415 H5' DC C 3 8.593 8.938 -8.091 1.00 0.00 H -ATOM 416 H5'' DC C 3 7.726 8.616 -6.645 1.00 0.00 H -ATOM 417 C4' DC C 3 7.899 6.965 -7.984 1.00 0.00 C -ATOM 418 H4' DC C 3 8.867 6.687 -7.533 1.00 0.00 H -ATOM 419 O4' DC C 3 7.005 6.091 -7.345 1.00 0.00 O -ATOM 420 C1' DC C 3 7.105 4.835 -8.072 1.00 0.00 C -ATOM 421 H1' DC C 3 8.070 4.308 -8.006 1.00 0.00 H -ATOM 422 N1 DC C 3 6.029 3.717 -7.651 1.00 0.00 N -ATOM 423 C6 DC C 3 5.625 3.706 -6.312 1.00 0.00 C -ATOM 424 H6 DC C 3 6.240 4.342 -5.616 1.00 0.00 H -ATOM 425 C5 DC C 3 4.672 2.829 -5.951 1.00 0.00 C -ATOM 426 H5 DC C 3 4.361 2.793 -4.933 1.00 0.00 H -ATOM 427 C4 DC C 3 4.109 1.920 -6.795 1.00 0.00 C -ATOM 428 N4 DC C 3 3.269 1.006 -6.401 1.00 0.00 N -ATOM 429 H41 DC C 3 2.900 0.999 -5.480 1.00 0.00 H -ATOM 430 H42 DC C 3 2.980 0.292 -7.057 1.00 0.00 H -ATOM 431 N3 DC C 3 4.680 1.825 -8.031 1.00 0.00 N -ATOM 432 C2 DC C 3 5.611 2.730 -8.487 1.00 0.00 C -ATOM 433 O2 DC C 3 6.050 2.588 -9.632 1.00 0.00 O -ATOM 434 C3' DC C 3 7.828 6.632 -9.526 1.00 0.00 C -ATOM 435 H3' DC C 3 7.229 7.320 -10.009 1.00 0.00 H -ATOM 436 C2' DC C 3 7.056 5.307 -9.536 1.00 0.00 C -ATOM 437 H2' DC C 3 5.979 5.515 -9.764 1.00 0.00 H -ATOM 438 H2'' DC C 3 7.560 4.572 -10.186 1.00 0.00 H -ATOM 439 O3' DC C 3 9.118 6.501 -10.104 1.00 0.00 O -ATOM 440 HO3' DC C 3 9.106 6.731 -11.009 1.00 0.00 H +ATOM 352 HO5' DC C 1 2.986 -2.165 -2.577 1.00 0.00 H +ATOM 353 O5' DC C 1 3.488 -2.652 -3.205 1.00 0.00 O +ATOM 354 C5' DC C 1 2.740 -2.613 -4.417 1.00 0.00 C +ATOM 355 H5' DC C 1 3.336 -2.806 -5.278 1.00 0.00 H +ATOM 356 H5'' DC C 1 2.509 -1.539 -4.603 1.00 0.00 H +ATOM 357 C4' DC C 1 1.493 -3.425 -4.217 1.00 0.00 C +ATOM 358 H4' DC C 1 1.005 -3.118 -3.321 1.00 0.00 H +ATOM 359 O4' DC C 1 1.950 -4.810 -4.158 1.00 0.00 O +ATOM 360 C1' DC C 1 0.826 -5.650 -4.284 1.00 0.00 C +ATOM 361 H1' DC C 1 1.039 -6.549 -4.834 1.00 0.00 H +ATOM 362 N1 DC C 1 0.260 -5.924 -2.911 1.00 0.00 N +ATOM 363 C6 DC C 1 -0.629 -5.080 -2.263 1.00 0.00 C +ATOM 364 H6 DC C 1 -1.125 -4.295 -2.766 1.00 0.00 H +ATOM 365 C5 DC C 1 -0.910 -5.306 -1.013 1.00 0.00 C +ATOM 366 H5 DC C 1 -1.650 -4.663 -0.558 1.00 0.00 H +ATOM 367 C4 DC C 1 -0.235 -6.350 -0.299 1.00 0.00 C +ATOM 368 N4 DC C 1 -0.312 -6.361 1.011 1.00 0.00 N +ATOM 369 H41 DC C 1 0.375 -6.859 1.510 1.00 0.00 H +ATOM 370 H42 DC C 1 -0.736 -5.558 1.444 1.00 0.00 H +ATOM 371 N3 DC C 1 0.504 -7.278 -0.920 1.00 0.00 N +ATOM 372 C2 DC C 1 0.733 -7.080 -2.260 1.00 0.00 C +ATOM 373 O2 DC C 1 1.262 -8.067 -2.833 1.00 0.00 O +ATOM 374 C3' DC C 1 0.522 -3.468 -5.310 1.00 0.00 C +ATOM 375 H3' DC C 1 -0.331 -2.768 -5.175 1.00 0.00 H +ATOM 376 C2' DC C 1 -0.064 -4.933 -5.246 1.00 0.00 C +ATOM 377 H2' DC C 1 -1.061 -4.985 -4.857 1.00 0.00 H +ATOM 378 H2'' DC C 1 -0.015 -5.436 -6.199 1.00 0.00 H +ATOM 379 O3' DC C 1 1.177 -3.358 -6.569 1.00 0.00 O +ATOM 380 P DC C 2 0.421 -2.851 -7.931 1.00 0.00 P +ATOM 381 OP1 DC C 2 -0.890 -3.466 -8.047 1.00 0.00 O +ATOM 382 OP2 DC C 2 1.440 -3.060 -9.010 1.00 0.00 O +ATOM 383 O5' DC C 2 0.228 -1.283 -7.619 1.00 0.00 O +ATOM 384 C5' DC C 2 -0.791 -0.549 -8.305 1.00 0.00 C +ATOM 385 H5' DC C 2 -1.069 -0.973 -9.234 1.00 0.00 H +ATOM 386 H5'' DC C 2 -0.414 0.418 -8.598 1.00 0.00 H +ATOM 387 C4' DC C 2 -2.048 -0.412 -7.493 1.00 0.00 C +ATOM 388 H4' DC C 2 -2.427 -1.483 -7.405 1.00 0.00 H +ATOM 389 O4' DC C 2 -1.919 0.169 -6.171 1.00 0.00 O +ATOM 390 C1' DC C 2 -3.052 0.459 -5.535 1.00 0.00 C +ATOM 391 H1' DC C 2 -3.292 -0.460 -4.942 1.00 0.00 H +ATOM 392 N1 DC C 2 -3.085 1.555 -4.558 1.00 0.00 N +ATOM 393 C6 DC C 2 -3.598 1.244 -3.335 1.00 0.00 C +ATOM 394 H6 DC C 2 -4.208 0.358 -3.178 1.00 0.00 H +ATOM 395 C5 DC C 2 -3.451 2.044 -2.268 1.00 0.00 C +ATOM 396 H5 DC C 2 -3.917 1.700 -1.308 1.00 0.00 H +ATOM 397 C4 DC C 2 -2.564 3.190 -2.482 1.00 0.00 C +ATOM 398 N4 DC C 2 -2.169 3.868 -1.392 1.00 0.00 N +ATOM 399 H41 DC C 2 -1.551 4.666 -1.545 1.00 0.00 H +ATOM 400 H42 DC C 2 -2.549 3.510 -0.581 1.00 0.00 H +ATOM 401 N3 DC C 2 -2.080 3.540 -3.706 1.00 0.00 N +ATOM 402 C2 DC C 2 -2.401 2.757 -4.712 1.00 0.00 C +ATOM 403 O2 DC C 2 -1.975 3.060 -5.766 1.00 0.00 O +ATOM 404 C3' DC C 2 -3.056 0.582 -8.024 1.00 0.00 C +ATOM 405 H3' DC C 2 -2.529 1.522 -8.063 1.00 0.00 H +ATOM 406 C2' DC C 2 -4.014 0.580 -6.728 1.00 0.00 C +ATOM 407 H2' DC C 2 -4.668 1.461 -6.617 1.00 0.00 H +ATOM 408 H2'' DC C 2 -4.652 -0.355 -6.778 1.00 0.00 H +ATOM 409 O3' DC C 2 -3.778 0.310 -9.263 1.00 0.00 O +ATOM 410 P DC C 3 -4.037 1.501 -10.320 1.00 0.00 P +ATOM 411 OP1 DC C 3 -4.511 2.828 -9.697 1.00 0.00 O +ATOM 412 OP2 DC C 3 -4.826 0.949 -11.493 1.00 0.00 O +ATOM 413 O5' DC C 3 -2.438 1.602 -10.783 1.00 0.00 O +ATOM 414 C5' DC C 3 -1.768 2.821 -11.049 1.00 0.00 C +ATOM 415 H5' DC C 3 -0.882 2.647 -11.644 1.00 0.00 H +ATOM 416 H5'' DC C 3 -2.359 3.370 -11.734 1.00 0.00 H +ATOM 417 C4' DC C 3 -1.501 3.719 -9.842 1.00 0.00 C +ATOM 418 H4' DC C 3 -2.447 4.173 -9.503 1.00 0.00 H +ATOM 419 O4' DC C 3 -0.933 2.941 -8.758 1.00 0.00 O +ATOM 420 C1' DC C 3 -0.143 3.750 -7.901 1.00 0.00 C +ATOM 421 H1' DC C 3 -0.695 3.937 -6.971 1.00 0.00 H +ATOM 422 N1 DC C 3 1.049 2.884 -7.624 1.00 0.00 N +ATOM 423 C6 DC C 3 1.150 2.209 -6.431 1.00 0.00 C +ATOM 424 H6 DC C 3 0.490 2.479 -5.565 1.00 0.00 H +ATOM 425 C5 DC C 3 1.995 1.188 -6.197 1.00 0.00 C +ATOM 426 H5 DC C 3 1.951 0.687 -5.207 1.00 0.00 H +ATOM 427 C4 DC C 3 2.822 0.868 -7.292 1.00 0.00 C +ATOM 428 N4 DC C 3 3.590 -0.214 -7.238 1.00 0.00 N +ATOM 429 H41 DC C 3 3.887 -0.513 -8.176 1.00 0.00 H +ATOM 430 H42 DC C 3 3.271 -1.099 -6.741 1.00 0.00 H +ATOM 431 N3 DC C 3 2.928 1.572 -8.342 1.00 0.00 N +ATOM 432 C2 DC C 3 2.070 2.628 -8.530 1.00 0.00 C +ATOM 433 O2 DC C 3 2.084 3.158 -9.642 1.00 0.00 O +ATOM 434 C3' DC C 3 -0.386 4.805 -10.102 1.00 0.00 C +ATOM 435 H3' DC C 3 0.434 4.357 -10.683 1.00 0.00 H +ATOM 436 C2' DC C 3 0.021 5.033 -8.694 1.00 0.00 C +ATOM 437 H2' DC C 3 1.049 5.424 -8.532 1.00 0.00 H +ATOM 438 H2'' DC C 3 -0.646 5.824 -8.230 1.00 0.00 H +ATOM 439 O3' DC C 3 -0.932 5.928 -10.770 1.00 0.00 O +ATOM 440 HO3' DC C 3 -0.692 5.848 -11.712 1.00 0.00 H TER 441 DC C 3 -ATOM 442 HO5' DG D 1 -0.451 -5.100 9.379 1.00 0.00 H -ATOM 443 O5' DG D 1 -0.145 -5.119 8.445 1.00 0.00 O -ATOM 444 C5' DG D 1 1.008 -4.265 8.406 1.00 0.00 C -ATOM 445 H5' DG D 1 1.817 -4.823 8.984 1.00 0.00 H -ATOM 446 H5'' DG D 1 0.651 -3.334 8.887 1.00 0.00 H -ATOM 447 C4' DG D 1 1.522 -3.855 6.964 1.00 0.00 C -ATOM 448 H4' DG D 1 2.539 -3.521 6.998 1.00 0.00 H -ATOM 449 O4' DG D 1 1.440 -5.097 6.257 1.00 0.00 O -ATOM 450 C1' DG D 1 0.458 -4.916 5.179 1.00 0.00 C -ATOM 451 H1' DG D 1 0.864 -4.477 4.249 1.00 0.00 H -ATOM 452 N9 DG D 1 -0.130 -6.230 4.791 1.00 0.00 N -ATOM 453 C8 DG D 1 -0.773 -7.088 5.593 1.00 0.00 C -ATOM 454 H8 DG D 1 -0.899 -6.875 6.631 1.00 0.00 H -ATOM 455 N7 DG D 1 -1.016 -8.312 5.130 1.00 0.00 N -ATOM 456 C5 DG D 1 -0.632 -8.182 3.802 1.00 0.00 C -ATOM 457 C6 DG D 1 -0.673 -9.099 2.694 1.00 0.00 C -ATOM 458 O6 DG D 1 -1.004 -10.278 2.657 1.00 0.00 O -ATOM 459 N1 DG D 1 -0.163 -8.548 1.500 1.00 0.00 N -ATOM 460 H1 DG D 1 -0.273 -9.144 0.734 1.00 0.00 H -ATOM 461 C2 DG D 1 0.183 -7.234 1.297 1.00 0.00 C -ATOM 462 N2 DG D 1 0.484 -6.822 0.144 1.00 0.00 N -ATOM 463 H21 DG D 1 0.742 -5.885 0.023 1.00 0.00 H -ATOM 464 H22 DG D 1 0.397 -7.405 -0.644 1.00 0.00 H -ATOM 465 N3 DG D 1 0.233 -6.366 2.329 1.00 0.00 N -ATOM 466 C4 DG D 1 -0.127 -6.868 3.568 1.00 0.00 C -ATOM 467 C3' DG D 1 0.543 -2.894 6.231 1.00 0.00 C -ATOM 468 H3' DG D 1 0.179 -2.270 7.013 1.00 0.00 H -ATOM 469 C2' DG D 1 -0.492 -3.845 5.624 1.00 0.00 C -ATOM 470 H2' DG D 1 -1.060 -4.246 6.442 1.00 0.00 H -ATOM 471 H2'' DG D 1 -1.246 -3.510 4.884 1.00 0.00 H -ATOM 472 O3' DG D 1 1.142 -2.134 5.129 1.00 0.00 O -ATOM 473 P DG D 2 2.169 -0.968 5.377 1.00 0.00 P -ATOM 474 OP1 DG D 2 2.764 -0.714 3.989 1.00 0.00 O -ATOM 475 OP2 DG D 2 3.145 -1.449 6.373 1.00 0.00 O -ATOM 476 O5' DG D 2 1.538 0.375 5.930 1.00 0.00 O -ATOM 477 C5' DG D 2 1.060 1.426 5.082 1.00 0.00 C -ATOM 478 H5' DG D 2 0.315 1.109 4.441 1.00 0.00 H -ATOM 479 H5'' DG D 2 1.901 1.829 4.416 1.00 0.00 H -ATOM 480 C4' DG D 2 0.355 2.565 5.918 1.00 0.00 C -ATOM 481 H4' DG D 2 -0.056 3.220 5.129 1.00 0.00 H -ATOM 482 O4' DG D 2 -0.748 2.010 6.648 1.00 0.00 O -ATOM 483 C1' DG D 2 -0.466 2.043 8.061 1.00 0.00 C -ATOM 484 H1' DG D 2 -1.407 2.383 8.461 1.00 0.00 H -ATOM 485 N9 DG D 2 -0.022 0.759 8.595 1.00 0.00 N -ATOM 486 C8 DG D 2 -0.748 -0.123 9.383 1.00 0.00 C -ATOM 487 H8 DG D 2 -1.842 -0.009 9.460 1.00 0.00 H -ATOM 488 N7 DG D 2 -0.062 -1.060 9.966 1.00 0.00 N -ATOM 489 C5 DG D 2 1.259 -0.705 9.801 1.00 0.00 C -ATOM 490 C6 DG D 2 2.534 -1.335 10.259 1.00 0.00 C -ATOM 491 O6 DG D 2 2.833 -2.296 10.972 1.00 0.00 O -ATOM 492 N1 DG D 2 3.599 -0.766 9.598 1.00 0.00 N -ATOM 493 H1 DG D 2 4.515 -1.158 9.737 1.00 0.00 H -ATOM 494 C2 DG D 2 3.490 0.359 8.844 1.00 0.00 C -ATOM 495 N2 DG D 2 4.547 0.794 8.318 1.00 0.00 N -ATOM 496 H21 DG D 2 5.197 0.054 7.997 1.00 0.00 H -ATOM 497 H22 DG D 2 4.280 1.506 7.696 1.00 0.00 H -ATOM 498 N3 DG D 2 2.440 1.071 8.624 1.00 0.00 N -ATOM 499 C4 DG D 2 1.294 0.430 9.038 1.00 0.00 C -ATOM 500 C3' DG D 2 1.366 3.279 6.782 1.00 0.00 C -ATOM 501 H3' DG D 2 2.279 2.751 6.962 1.00 0.00 H -ATOM 502 C2' DG D 2 0.532 3.284 8.062 1.00 0.00 C -ATOM 503 H2' DG D 2 1.242 3.375 8.866 1.00 0.00 H -ATOM 504 H2'' DG D 2 -0.064 4.198 7.976 1.00 0.00 H -ATOM 505 O3' DG D 2 1.757 4.579 6.363 1.00 0.00 O -ATOM 506 P DG D 3 2.953 5.339 7.186 1.00 0.00 P -ATOM 507 OP1 DG D 3 4.039 4.365 7.489 1.00 0.00 O -ATOM 508 OP2 DG D 3 2.277 6.102 8.270 1.00 0.00 O -ATOM 509 O5' DG D 3 3.334 6.478 6.084 1.00 0.00 O -ATOM 510 C5' DG D 3 3.995 6.294 4.902 1.00 0.00 C -ATOM 511 H5' DG D 3 4.209 5.214 4.822 1.00 0.00 H -ATOM 512 H5'' DG D 3 3.439 6.551 4.041 1.00 0.00 H -ATOM 513 C4' DG D 3 5.414 6.884 4.853 1.00 0.00 C -ATOM 514 H4' DG D 3 5.473 7.855 5.242 1.00 0.00 H -ATOM 515 O4' DG D 3 6.296 5.999 5.556 1.00 0.00 O -ATOM 516 C1' DG D 3 7.180 5.247 4.757 1.00 0.00 C -ATOM 517 H1' DG D 3 8.199 5.623 4.737 1.00 0.00 H -ATOM 518 N9 DG D 3 7.356 3.847 5.300 1.00 0.00 N -ATOM 519 C8 DG D 3 8.192 3.454 6.319 1.00 0.00 C -ATOM 520 H8 DG D 3 8.869 4.085 6.849 1.00 0.00 H -ATOM 521 N7 DG D 3 8.105 2.222 6.623 1.00 0.00 N -ATOM 522 C5 DG D 3 7.150 1.722 5.685 1.00 0.00 C -ATOM 523 C6 DG D 3 6.472 0.402 5.553 1.00 0.00 C -ATOM 524 O6 DG D 3 6.554 -0.609 6.234 1.00 0.00 O -ATOM 525 N1 DG D 3 5.425 0.347 4.666 1.00 0.00 N -ATOM 526 H1 DG D 3 4.996 -0.500 4.568 1.00 0.00 H -ATOM 527 C2 DG D 3 5.164 1.380 3.835 1.00 0.00 C -ATOM 528 N2 DG D 3 4.196 1.243 2.947 1.00 0.00 N -ATOM 529 H21 DG D 3 3.615 0.413 3.130 1.00 0.00 H -ATOM 530 H22 DG D 3 3.790 2.093 2.491 1.00 0.00 H -ATOM 531 N3 DG D 3 5.783 2.577 3.873 1.00 0.00 N -ATOM 532 C4 DG D 3 6.736 2.718 4.843 1.00 0.00 C -ATOM 533 C3' DG D 3 6.144 6.885 3.470 1.00 0.00 C -ATOM 534 H3' DG D 3 5.394 7.232 2.670 1.00 0.00 H -ATOM 535 C2' DG D 3 6.639 5.438 3.325 1.00 0.00 C -ATOM 536 H2' DG D 3 5.744 4.843 3.221 1.00 0.00 H -ATOM 537 H2'' DG D 3 7.373 5.304 2.472 1.00 0.00 H -ATOM 538 O3' DG D 3 7.374 7.664 3.388 1.00 0.00 O -ATOM 539 HO3' DG D 3 8.096 7.128 3.024 1.00 0.00 H +ATOM 442 HO5' DG D 1 2.833 -5.699 9.657 1.00 0.00 H +ATOM 443 O5' DG D 1 2.546 -6.178 8.881 1.00 0.00 O +ATOM 444 C5' DG D 1 1.640 -5.358 8.158 1.00 0.00 C +ATOM 445 H5' DG D 1 0.994 -4.771 8.880 1.00 0.00 H +ATOM 446 H5'' DG D 1 0.931 -5.965 7.594 1.00 0.00 H +ATOM 447 C4' DG D 1 2.324 -4.399 7.131 1.00 0.00 C +ATOM 448 H4' DG D 1 3.111 -3.910 7.666 1.00 0.00 H +ATOM 449 O4' DG D 1 2.830 -5.197 6.079 1.00 0.00 O +ATOM 450 C1' DG D 1 2.654 -4.474 4.865 1.00 0.00 C +ATOM 451 H1' DG D 1 3.473 -3.821 4.754 1.00 0.00 H +ATOM 452 N9 DG D 1 2.597 -5.415 3.694 1.00 0.00 N +ATOM 453 C8 DG D 1 2.489 -6.742 3.740 1.00 0.00 C +ATOM 454 H8 DG D 1 2.400 -7.218 4.742 1.00 0.00 H +ATOM 455 N7 DG D 1 2.790 -7.407 2.622 1.00 0.00 N +ATOM 456 C5 DG D 1 2.984 -6.307 1.721 1.00 0.00 C +ATOM 457 C6 DG D 1 3.307 -6.251 0.304 1.00 0.00 C +ATOM 458 O6 DG D 1 3.734 -7.132 -0.462 1.00 0.00 O +ATOM 459 N1 DG D 1 3.222 -5.021 -0.320 1.00 0.00 N +ATOM 460 H1 DG D 1 3.488 -4.938 -1.226 1.00 0.00 H +ATOM 461 C2 DG D 1 2.876 -3.953 0.444 1.00 0.00 C +ATOM 462 N2 DG D 1 3.098 -2.854 -0.214 1.00 0.00 N +ATOM 463 H21 DG D 1 3.017 -2.880 -1.192 1.00 0.00 H +ATOM 464 H22 DG D 1 2.893 -1.969 0.269 1.00 0.00 H +ATOM 465 N3 DG D 1 2.783 -3.906 1.772 1.00 0.00 N +ATOM 466 C4 DG D 1 2.753 -5.112 2.344 1.00 0.00 C +ATOM 467 C3' DG D 1 1.412 -3.297 6.645 1.00 0.00 C +ATOM 468 H3' DG D 1 0.334 -3.362 6.977 1.00 0.00 H +ATOM 469 C2' DG D 1 1.417 -3.564 5.164 1.00 0.00 C +ATOM 470 H2' DG D 1 0.428 -3.997 4.869 1.00 0.00 H +ATOM 471 H2'' DG D 1 1.516 -2.583 4.699 1.00 0.00 H +ATOM 472 O3' DG D 1 1.851 -1.980 6.923 1.00 0.00 O +ATOM 473 P DG D 2 2.105 -1.400 8.445 1.00 0.00 P +ATOM 474 OP1 DG D 2 3.547 -1.487 8.721 1.00 0.00 O +ATOM 475 OP2 DG D 2 1.181 -2.009 9.422 1.00 0.00 O +ATOM 476 O5' DG D 2 1.754 0.139 8.366 1.00 0.00 O +ATOM 477 C5' DG D 2 0.776 0.601 7.500 1.00 0.00 C +ATOM 478 H5' DG D 2 -0.237 0.735 7.972 1.00 0.00 H +ATOM 479 H5'' DG D 2 0.692 -0.088 6.692 1.00 0.00 H +ATOM 480 C4' DG D 2 1.233 1.947 6.937 1.00 0.00 C +ATOM 481 H4' DG D 2 2.277 1.787 6.755 1.00 0.00 H +ATOM 482 O4' DG D 2 0.585 2.085 5.702 1.00 0.00 O +ATOM 483 C1' DG D 2 1.098 3.403 5.399 1.00 0.00 C +ATOM 484 H1' DG D 2 2.224 3.174 5.357 1.00 0.00 H +ATOM 485 N9 DG D 2 0.714 3.894 3.951 1.00 0.00 N +ATOM 486 C8 DG D 2 1.219 3.281 2.855 1.00 0.00 C +ATOM 487 H8 DG D 2 1.930 2.497 2.910 1.00 0.00 H +ATOM 488 N7 DG D 2 0.706 3.766 1.736 1.00 0.00 N +ATOM 489 C5 DG D 2 -0.152 4.759 2.147 1.00 0.00 C +ATOM 490 C6 DG D 2 -0.995 5.669 1.342 1.00 0.00 C +ATOM 491 O6 DG D 2 -1.028 5.838 0.127 1.00 0.00 O +ATOM 492 N1 DG D 2 -1.901 6.367 2.141 1.00 0.00 N +ATOM 493 H1 DG D 2 -2.613 6.906 1.720 1.00 0.00 H +ATOM 494 C2 DG D 2 -1.788 6.416 3.487 1.00 0.00 C +ATOM 495 N2 DG D 2 -2.620 7.236 4.068 1.00 0.00 N +ATOM 496 H21 DG D 2 -2.591 7.429 5.089 1.00 0.00 H +ATOM 497 H22 DG D 2 -3.301 7.590 3.419 1.00 0.00 H +ATOM 498 N3 DG D 2 -0.916 5.710 4.285 1.00 0.00 N +ATOM 499 C4 DG D 2 -0.166 4.873 3.538 1.00 0.00 C +ATOM 500 C3' DG D 2 1.107 3.288 7.763 1.00 0.00 C +ATOM 501 H3' DG D 2 0.232 3.149 8.386 1.00 0.00 H +ATOM 502 C2' DG D 2 0.732 4.290 6.604 1.00 0.00 C +ATOM 503 H2' DG D 2 -0.361 4.505 6.598 1.00 0.00 H +ATOM 504 H2'' DG D 2 1.203 5.264 6.635 1.00 0.00 H +ATOM 505 O3' DG D 2 2.276 3.561 8.583 1.00 0.00 O +ATOM 506 P DG D 3 2.929 5.053 8.893 1.00 0.00 P +ATOM 507 OP1 DG D 3 3.946 4.890 9.969 1.00 0.00 O +ATOM 508 OP2 DG D 3 1.807 5.926 9.218 1.00 0.00 O +ATOM 509 O5' DG D 3 3.672 5.549 7.497 1.00 0.00 O +ATOM 510 C5' DG D 3 4.456 4.657 6.793 1.00 0.00 C +ATOM 511 H5' DG D 3 5.134 4.198 7.510 1.00 0.00 H +ATOM 512 H5'' DG D 3 3.883 3.884 6.330 1.00 0.00 H +ATOM 513 C4' DG D 3 5.280 5.342 5.661 1.00 0.00 C +ATOM 514 H4' DG D 3 5.961 6.066 6.167 1.00 0.00 H +ATOM 515 O4' DG D 3 6.110 4.430 4.868 1.00 0.00 O +ATOM 516 C1' DG D 3 5.493 4.193 3.596 1.00 0.00 C +ATOM 517 H1' DG D 3 6.258 4.409 2.843 1.00 0.00 H +ATOM 518 N9 DG D 3 5.013 2.798 3.276 1.00 0.00 N +ATOM 519 C8 DG D 3 4.520 2.353 2.104 1.00 0.00 C +ATOM 520 H8 DG D 3 4.448 2.911 1.143 1.00 0.00 H +ATOM 521 N7 DG D 3 4.086 1.138 2.134 1.00 0.00 N +ATOM 522 C5 DG D 3 4.190 0.808 3.483 1.00 0.00 C +ATOM 523 C6 DG D 3 3.923 -0.448 4.115 1.00 0.00 C +ATOM 524 O6 DG D 3 3.578 -1.524 3.588 1.00 0.00 O +ATOM 525 N1 DG D 3 4.099 -0.464 5.492 1.00 0.00 N +ATOM 526 H1 DG D 3 3.725 -1.234 6.013 1.00 0.00 H +ATOM 527 C2 DG D 3 4.737 0.518 6.119 1.00 0.00 C +ATOM 528 N2 DG D 3 4.757 0.507 7.412 1.00 0.00 N +ATOM 529 H21 DG D 3 4.162 -0.225 7.839 1.00 0.00 H +ATOM 530 H22 DG D 3 4.882 1.401 7.877 1.00 0.00 H +ATOM 531 N3 DG D 3 5.147 1.660 5.546 1.00 0.00 N +ATOM 532 C4 DG D 3 4.751 1.795 4.230 1.00 0.00 C +ATOM 533 C3' DG D 3 4.403 6.209 4.693 1.00 0.00 C +ATOM 534 H3' DG D 3 3.298 6.239 5.041 1.00 0.00 H +ATOM 535 C2' DG D 3 4.396 5.289 3.438 1.00 0.00 C +ATOM 536 H2' DG D 3 3.451 4.773 3.388 1.00 0.00 H +ATOM 537 H2'' DG D 3 4.519 5.901 2.624 1.00 0.00 H +ATOM 538 O3' DG D 3 5.075 7.493 4.322 1.00 0.00 O +ATOM 539 HO3' DG D 3 5.788 7.366 3.687 1.00 0.00 H TER 540 DG D 3 -ATOM 541 HO5' DT E 1 1.227 -8.888 -1.170 1.00 0.00 H -ATOM 542 O5' DT E 1 0.721 -9.418 -1.837 1.00 0.00 O -ATOM 543 C5' DT E 1 -0.216 -8.652 -2.516 1.00 0.00 C -ATOM 544 H5' DT E 1 0.224 -7.625 -2.598 1.00 0.00 H -ATOM 545 H5'' DT E 1 -1.171 -8.510 -1.960 1.00 0.00 H -ATOM 546 C4' DT E 1 -0.620 -9.280 -3.852 1.00 0.00 C -ATOM 547 H4' DT E 1 -1.099 -10.227 -3.687 1.00 0.00 H -ATOM 548 O4' DT E 1 -1.589 -8.378 -4.399 1.00 0.00 O -ATOM 549 C1' DT E 1 -1.301 -8.262 -5.799 1.00 0.00 C -ATOM 550 H1' DT E 1 -1.558 -9.239 -6.264 1.00 0.00 H -ATOM 551 N1 DT E 1 -1.981 -7.251 -6.648 1.00 0.00 N -ATOM 552 C6 DT E 1 -1.367 -6.102 -7.163 1.00 0.00 C -ATOM 553 H6 DT E 1 -0.411 -5.715 -6.732 1.00 0.00 H -ATOM 554 C5 DT E 1 -2.016 -5.414 -8.150 1.00 0.00 C -ATOM 555 C7 DT E 1 -1.519 -3.975 -8.508 1.00 0.00 C -ATOM 556 H71 DT E 1 -0.705 -3.966 -9.255 1.00 0.00 H -ATOM 557 H72 DT E 1 -2.482 -3.433 -8.770 1.00 0.00 H -ATOM 558 H73 DT E 1 -1.103 -3.510 -7.677 1.00 0.00 H -ATOM 559 C4 DT E 1 -3.298 -5.834 -8.731 1.00 0.00 C -ATOM 560 O4 DT E 1 -3.813 -5.467 -9.774 1.00 0.00 O -ATOM 561 N3 DT E 1 -3.892 -6.895 -8.048 1.00 0.00 N -ATOM 562 H3 DT E 1 -4.704 -7.271 -8.396 1.00 0.00 H -ATOM 563 C2 DT E 1 -3.277 -7.673 -7.108 1.00 0.00 C -ATOM 564 O2 DT E 1 -3.727 -8.815 -7.065 1.00 0.00 O -ATOM 565 C3' DT E 1 0.517 -9.407 -4.898 1.00 0.00 C -ATOM 566 H3' DT E 1 1.565 -9.395 -4.592 1.00 0.00 H -ATOM 567 C2' DT E 1 0.214 -8.145 -5.718 1.00 0.00 C -ATOM 568 H2' DT E 1 0.471 -7.263 -5.188 1.00 0.00 H -ATOM 569 H2'' DT E 1 0.599 -8.259 -6.648 1.00 0.00 H -ATOM 570 O3' DT E 1 0.247 -10.524 -5.772 1.00 0.00 O -ATOM 571 P DT E 2 1.382 -11.290 -6.702 1.00 0.00 P -ATOM 572 OP1 DT E 2 0.576 -12.061 -7.622 1.00 0.00 O -ATOM 573 OP2 DT E 2 2.353 -12.051 -5.854 1.00 0.00 O -ATOM 574 O5' DT E 2 2.196 -10.229 -7.593 1.00 0.00 O -ATOM 575 C5' DT E 2 3.208 -9.346 -7.070 1.00 0.00 C -ATOM 576 H5' DT E 2 2.892 -8.875 -6.168 1.00 0.00 H -ATOM 577 H5'' DT E 2 4.115 -9.904 -7.100 1.00 0.00 H -ATOM 578 C4' DT E 2 3.484 -8.274 -8.116 1.00 0.00 C -ATOM 579 H4' DT E 2 3.382 -8.654 -9.101 1.00 0.00 H -ATOM 580 O4' DT E 2 2.487 -7.317 -8.042 1.00 0.00 O -ATOM 581 C1' DT E 2 3.112 -6.070 -8.354 1.00 0.00 C -ATOM 582 H1' DT E 2 3.365 -6.091 -9.445 1.00 0.00 H -ATOM 583 N1 DT E 2 2.181 -4.898 -8.123 1.00 0.00 N -ATOM 584 C6 DT E 2 2.058 -4.418 -6.815 1.00 0.00 C -ATOM 585 H6 DT E 2 2.232 -5.026 -5.954 1.00 0.00 H -ATOM 586 C5 DT E 2 2.006 -3.061 -6.584 1.00 0.00 C -ATOM 587 C7 DT E 2 2.193 -2.472 -5.121 1.00 0.00 C -ATOM 588 H71 DT E 2 2.440 -1.391 -5.292 1.00 0.00 H -ATOM 589 H72 DT E 2 1.203 -2.490 -4.572 1.00 0.00 H -ATOM 590 H73 DT E 2 2.937 -3.063 -4.521 1.00 0.00 H -ATOM 591 C4 DT E 2 1.690 -2.182 -7.709 1.00 0.00 C -ATOM 592 O4 DT E 2 1.550 -0.948 -7.651 1.00 0.00 O -ATOM 593 N3 DT E 2 1.555 -2.767 -8.965 1.00 0.00 N -ATOM 594 H3 DT E 2 1.426 -2.140 -9.732 1.00 0.00 H -ATOM 595 C2 DT E 2 1.906 -4.069 -9.223 1.00 0.00 C -ATOM 596 O2 DT E 2 1.848 -4.473 -10.357 1.00 0.00 O -ATOM 597 C3' DT E 2 4.824 -7.542 -8.051 1.00 0.00 C -ATOM 598 H3' DT E 2 5.549 -8.140 -7.443 1.00 0.00 H -ATOM 599 C2' DT E 2 4.452 -6.163 -7.494 1.00 0.00 C -ATOM 600 H2' DT E 2 4.274 -6.192 -6.344 1.00 0.00 H -ATOM 601 H2'' DT E 2 5.076 -5.368 -7.791 1.00 0.00 H -ATOM 602 O3' DT E 2 5.309 -7.409 -9.425 1.00 0.00 O -ATOM 603 P DT E 3 6.926 -7.218 -9.750 1.00 0.00 P -ATOM 604 OP1 DT E 3 7.173 -7.654 -11.095 1.00 0.00 O -ATOM 605 OP2 DT E 3 7.680 -7.886 -8.652 1.00 0.00 O -ATOM 606 O5' DT E 3 7.309 -5.651 -9.730 1.00 0.00 O -ATOM 607 C5' DT E 3 7.839 -4.929 -8.645 1.00 0.00 C -ATOM 608 H5' DT E 3 7.298 -5.094 -7.704 1.00 0.00 H -ATOM 609 H5'' DT E 3 8.959 -5.056 -8.622 1.00 0.00 H -ATOM 610 C4' DT E 3 7.582 -3.432 -8.947 1.00 0.00 C -ATOM 611 H4' DT E 3 6.861 -3.332 -9.716 1.00 0.00 H -ATOM 612 O4' DT E 3 6.994 -2.801 -7.842 1.00 0.00 O -ATOM 613 C1' DT E 3 7.396 -1.443 -7.746 1.00 0.00 C -ATOM 614 H1' DT E 3 6.575 -0.728 -7.866 1.00 0.00 H -ATOM 615 N1 DT E 3 7.797 -1.463 -6.280 1.00 0.00 N -ATOM 616 C6 DT E 3 6.998 -0.710 -5.402 1.00 0.00 C -ATOM 617 H6 DT E 3 6.152 -0.167 -5.738 1.00 0.00 H -ATOM 618 C5 DT E 3 7.239 -0.718 -4.045 1.00 0.00 C -ATOM 619 C7 DT E 3 6.462 0.259 -3.156 1.00 0.00 C -ATOM 620 H71 DT E 3 5.821 0.925 -3.684 1.00 0.00 H -ATOM 621 H72 DT E 3 7.158 0.832 -2.467 1.00 0.00 H -ATOM 622 H73 DT E 3 5.794 -0.272 -2.579 1.00 0.00 H -ATOM 623 C4 DT E 3 8.306 -1.466 -3.474 1.00 0.00 C -ATOM 624 O4 DT E 3 8.678 -1.528 -2.256 1.00 0.00 O -ATOM 625 N3 DT E 3 9.031 -2.179 -4.427 1.00 0.00 N -ATOM 626 H3 DT E 3 9.657 -2.877 -4.014 1.00 0.00 H -ATOM 627 C2 DT E 3 8.938 -2.131 -5.805 1.00 0.00 C -ATOM 628 O2 DT E 3 9.926 -2.410 -6.453 1.00 0.00 O -ATOM 629 C3' DT E 3 8.898 -2.655 -9.210 1.00 0.00 C -ATOM 630 H3' DT E 3 9.692 -2.977 -8.600 1.00 0.00 H -ATOM 631 C2' DT E 3 8.440 -1.241 -8.882 1.00 0.00 C -ATOM 632 H2' DT E 3 9.317 -0.674 -8.513 1.00 0.00 H -ATOM 633 H2'' DT E 3 8.088 -0.838 -9.812 1.00 0.00 H -ATOM 634 O3' DT E 3 9.370 -2.562 -10.611 1.00 0.00 O -ATOM 635 HO3' DT E 3 9.999 -1.841 -10.609 1.00 0.00 H +ATOM 541 HO5' DT E 1 10.546 -3.479 -4.187 1.00 0.00 H +ATOM 542 O5' DT E 1 10.502 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3.914 -6.155 1.00 0.00 O +ATOM 581 C1' DT E 2 3.825 5.096 -5.937 1.00 0.00 C +ATOM 582 H1' DT E 2 2.781 4.957 -6.291 1.00 0.00 H +ATOM 583 N1 DT E 2 3.773 5.377 -4.440 1.00 0.00 N +ATOM 584 C6 DT E 2 2.819 4.745 -3.585 1.00 0.00 C +ATOM 585 H6 DT E 2 2.148 3.935 -3.983 1.00 0.00 H +ATOM 586 C5 DT E 2 2.905 4.939 -2.258 1.00 0.00 C +ATOM 587 C7 DT E 2 2.048 4.134 -1.301 1.00 0.00 C +ATOM 588 H71 DT E 2 2.630 3.291 -0.970 1.00 0.00 H +ATOM 589 H72 DT E 2 1.713 4.808 -0.462 1.00 0.00 H +ATOM 590 H73 DT E 2 1.163 3.699 -1.781 1.00 0.00 H +ATOM 591 C4 DT E 2 3.800 5.835 -1.609 1.00 0.00 C +ATOM 592 O4 DT E 2 4.073 6.049 -0.427 1.00 0.00 O +ATOM 593 N3 DT E 2 4.534 6.523 -2.516 1.00 0.00 N +ATOM 594 H3 DT E 2 5.195 7.117 -2.047 1.00 0.00 H +ATOM 595 C2 DT E 2 4.797 6.153 -3.810 1.00 0.00 C +ATOM 596 O2 DT E 2 5.720 6.628 -4.464 1.00 0.00 O +ATOM 597 C3' DT E 2 5.767 5.460 -7.437 1.00 0.00 C +ATOM 598 H3' DT E 2 6.448 5.590 -6.576 1.00 0.00 H +ATOM 599 C2' DT E 2 4.408 6.085 -6.981 1.00 0.00 C +ATOM 600 H2' DT E 2 4.567 7.039 -6.474 1.00 0.00 H +ATOM 601 H2'' DT E 2 3.778 6.241 -7.864 1.00 0.00 H +ATOM 602 O3' DT E 2 6.278 5.986 -8.675 1.00 0.00 O +ATOM 603 P DT E 3 7.246 7.277 -8.797 1.00 0.00 P +ATOM 604 OP1 DT E 3 6.539 8.437 -8.177 1.00 0.00 O +ATOM 605 OP2 DT E 3 7.656 7.421 -10.229 1.00 0.00 O +ATOM 606 O5' DT E 3 8.649 7.011 -8.023 1.00 0.00 O +ATOM 607 C5' DT E 3 8.547 6.707 -6.628 1.00 0.00 C +ATOM 608 H5' DT E 3 7.626 7.181 -6.207 1.00 0.00 H +ATOM 609 H5'' DT E 3 8.500 5.593 -6.553 1.00 0.00 H +ATOM 610 C4' DT E 3 9.754 7.132 -5.809 1.00 0.00 C +ATOM 611 H4' DT E 3 9.910 8.096 -6.229 1.00 0.00 H +ATOM 612 O4' DT E 3 9.470 7.151 -4.386 1.00 0.00 O +ATOM 613 C1' DT E 3 9.991 5.973 -3.782 1.00 0.00 C +ATOM 614 H1' DT E 3 10.619 6.297 -2.962 1.00 0.00 H +ATOM 615 N1 DT E 3 8.850 5.191 -3.071 1.00 0.00 N +ATOM 616 C6 DT E 3 7.931 4.365 -3.679 1.00 0.00 C +ATOM 617 H6 DT E 3 7.954 4.193 -4.759 1.00 0.00 H +ATOM 618 C5 DT E 3 6.976 3.721 -2.969 1.00 0.00 C +ATOM 619 C7 DT E 3 6.021 2.739 -3.578 1.00 0.00 C +ATOM 620 H71 DT E 3 5.115 3.318 -3.731 1.00 0.00 H +ATOM 621 H72 DT E 3 6.319 2.375 -4.584 1.00 0.00 H +ATOM 622 H73 DT E 3 5.768 1.924 -2.950 1.00 0.00 H +ATOM 623 C4 DT E 3 6.784 4.022 -1.511 1.00 0.00 C +ATOM 624 O4 DT E 3 5.908 3.613 -0.790 1.00 0.00 O +ATOM 625 N3 DT E 3 7.679 4.952 -1.020 1.00 0.00 N +ATOM 626 H3 DT E 3 7.542 5.030 -0.013 1.00 0.00 H +ATOM 627 C2 DT E 3 8.749 5.459 -1.710 1.00 0.00 C +ATOM 628 O2 DT E 3 9.636 5.974 -1.067 1.00 0.00 O +ATOM 629 C3' DT E 3 10.996 6.142 -6.017 1.00 0.00 C +ATOM 630 H3' DT E 3 10.939 5.569 -6.937 1.00 0.00 H +ATOM 631 C2' DT E 3 10.810 5.230 -4.880 1.00 0.00 C +ATOM 632 H2' DT E 3 10.189 4.428 -5.213 1.00 0.00 H +ATOM 633 H2'' DT E 3 11.758 4.843 -4.504 1.00 0.00 H +ATOM 634 O3' DT E 3 12.253 6.860 -5.962 1.00 0.00 O +ATOM 635 HO3' DT E 3 12.491 7.021 -5.043 1.00 0.00 H TER 636 DT E 3 -HETATM 637 HO5' DAN F 1 8.012 -4.655 3.046 1.00 0.00 H -HETATM 638 O5' DAN F 1 8.387 -4.489 3.956 1.00 0.00 O -HETATM 639 C5' DAN F 1 7.502 -3.471 4.570 1.00 0.00 C -HETATM 640 H5' DAN F 1 7.688 -2.499 4.130 1.00 0.00 H -HETATM 641 H5'' DAN F 1 7.890 -3.453 5.623 1.00 0.00 H -HETATM 642 C4' DAN F 1 6.037 -3.811 4.618 1.00 0.00 C -HETATM 643 H4' DAN F 1 5.590 -3.082 5.321 1.00 0.00 H -HETATM 644 O4' DAN F 1 5.408 -3.518 3.368 1.00 0.00 O -HETATM 645 C1' DAN F 1 4.075 -4.005 3.665 1.00 0.00 C -HETATM 646 H1' DAN F 1 3.593 -3.180 4.297 1.00 0.00 H -HETATM 647 N9 DAN F 1 3.258 -4.053 2.460 1.00 0.00 N -HETATM 648 C8 DAN F 1 2.394 -3.080 2.029 1.00 0.00 C -HETATM 649 H8 DAN F 1 1.961 -2.356 2.711 1.00 0.00 H -HETATM 650 N7 DAN F 1 1.915 -3.324 0.845 1.00 0.00 N -HETATM 651 C5 DAN F 1 2.714 -4.397 0.454 1.00 0.00 C -HETATM 652 C6 DAN F 1 2.860 -5.044 -0.814 1.00 0.00 C -HETATM 653 N6 DAN F 1 2.303 -4.462 -1.897 1.00 0.00 N -HETATM 654 H61 DAN F 1 2.689 -4.723 -2.807 1.00 0.00 H -HETATM 655 H62 DAN F 1 1.774 -3.634 -1.714 1.00 0.00 H -HETATM 656 N1 DAN F 1 3.665 -6.081 -0.970 1.00 0.00 N -HETATM 657 C2 DAN F 1 4.412 -6.517 0.061 1.00 0.00 C -HETATM 658 H2 DAN F 1 4.967 -7.444 -0.060 1.00 0.00 H -HETATM 659 N3 DAN F 1 4.425 -5.917 1.272 1.00 0.00 N -HETATM 660 C4 DAN F 1 3.554 -4.910 1.402 1.00 0.00 C -HETATM 661 C3' DAN F 1 5.697 -5.285 5.051 1.00 0.00 C -HETATM 662 H3' DAN F 1 6.330 -5.985 4.561 1.00 0.00 H -HETATM 663 C2' DAN F 1 4.294 -5.297 4.470 1.00 0.00 C -HETATM 664 H2' DAN F 1 4.101 -6.120 3.814 1.00 0.00 H -HETATM 665 H2'' DAN F 1 3.550 -5.456 5.250 1.00 0.00 H -HETATM 666 O3' DAN F 1 5.660 -5.631 6.381 1.00 0.00 O -HETATM 667 HO3' DAN F 1 5.098 -6.404 6.602 1.00 0.00 H +HETATM 637 HO5' DAN F 1 7.592 -8.271 12.094 1.00 0.00 H +HETATM 638 O5' DAN F 1 7.192 -7.553 12.574 1.00 0.00 O +HETATM 639 C5' DAN F 1 7.070 -6.452 11.618 1.00 0.00 C +HETATM 640 H5' DAN F 1 8.046 -6.019 11.475 1.00 0.00 H +HETATM 641 H5'' DAN F 1 6.375 -5.734 12.111 1.00 0.00 H +HETATM 642 C4' DAN F 1 6.330 -6.779 10.268 1.00 0.00 C +HETATM 643 H4' DAN F 1 5.357 -7.142 10.487 1.00 0.00 H +HETATM 644 O4' DAN F 1 6.274 -5.676 9.331 1.00 0.00 O +HETATM 645 C1' DAN F 1 5.899 -6.154 8.085 1.00 0.00 C +HETATM 646 H1' DAN F 1 4.860 -6.464 8.180 1.00 0.00 H +HETATM 647 N9 DAN F 1 5.960 -5.085 7.025 1.00 0.00 N +HETATM 648 C8 DAN F 1 5.500 -3.766 7.078 1.00 0.00 C +HETATM 649 H8 DAN F 1 5.211 -3.308 8.012 1.00 0.00 H +HETATM 650 N7 DAN F 1 5.571 -3.123 5.984 1.00 0.00 N +HETATM 651 C5 DAN F 1 5.941 -4.098 5.050 1.00 0.00 C +HETATM 652 C6 DAN F 1 6.021 -4.204 3.591 1.00 0.00 C +HETATM 653 N6 DAN F 1 5.722 -3.292 2.730 1.00 0.00 N +HETATM 654 H61 DAN F 1 5.549 -3.690 1.847 1.00 0.00 H +HETATM 655 H62 DAN F 1 4.984 -2.628 3.055 1.00 0.00 H +HETATM 656 N1 DAN F 1 6.259 -5.378 2.983 1.00 0.00 N +HETATM 657 C2 DAN F 1 6.441 -6.457 3.734 1.00 0.00 C +HETATM 658 H2 DAN F 1 6.550 -7.371 3.138 1.00 0.00 H +HETATM 659 N3 DAN F 1 6.329 -6.541 5.068 1.00 0.00 N +HETATM 660 C4 DAN F 1 6.140 -5.298 5.657 1.00 0.00 C +HETATM 661 C3' DAN F 1 7.107 -7.840 9.374 1.00 0.00 C +HETATM 662 H3' DAN F 1 8.205 -7.670 9.332 1.00 0.00 H +HETATM 663 C2' DAN F 1 6.739 -7.458 7.937 1.00 0.00 C +HETATM 664 H2' DAN F 1 7.567 -7.314 7.261 1.00 0.00 H +HETATM 665 H2'' DAN F 1 6.058 -8.270 7.533 1.00 0.00 H +HETATM 666 O3' DAN F 1 6.731 -9.209 9.717 1.00 0.00 O +HETATM 667 HO3' DAN F 1 7.211 -9.851 9.253 1.00 0.00 H TER 668 DAN F 1 -HETATM 669 HO5' DCN G 1 14.762 10.065 2.237 1.00 0.00 H -HETATM 670 O5' DCN G 1 15.000 9.324 1.617 1.00 0.00 O -HETATM 671 C5' DCN G 1 13.832 8.492 1.348 1.00 0.00 C -HETATM 672 H5' DCN G 1 14.151 7.449 1.391 1.00 0.00 H -HETATM 673 H5'' DCN G 1 13.485 8.761 0.388 1.00 0.00 H -HETATM 674 C4' DCN G 1 12.584 8.625 2.260 1.00 0.00 C -HETATM 675 H4' DCN G 1 12.440 9.685 2.608 1.00 0.00 H -HETATM 676 O4' DCN G 1 11.425 8.261 1.478 1.00 0.00 O -HETATM 677 C1' DCN G 1 10.709 7.217 2.078 1.00 0.00 C -HETATM 678 H1' DCN G 1 9.756 7.575 2.369 1.00 0.00 H -HETATM 679 N1 DCN G 1 10.469 6.052 1.163 1.00 0.00 N -HETATM 680 C6 DCN G 1 9.226 5.929 0.577 1.00 0.00 C -HETATM 681 H6 DCN G 1 8.508 6.738 0.581 1.00 0.00 H -HETATM 682 C5 DCN G 1 8.916 4.733 0.068 1.00 0.00 C -HETATM 683 H5 DCN G 1 7.941 4.562 -0.407 1.00 0.00 H -HETATM 684 C4 DCN G 1 9.859 3.677 0.110 1.00 0.00 C -HETATM 685 N4 DCN G 1 9.549 2.485 -0.241 1.00 0.00 N -HETATM 686 H41 DCN G 1 10.293 1.797 -0.347 1.00 0.00 H -HETATM 687 H42 DCN G 1 8.512 2.412 -0.384 1.00 0.00 H -HETATM 688 N3 DCN G 1 11.121 3.853 0.411 1.00 0.00 N -HETATM 689 C2 DCN G 1 11.482 5.064 0.886 1.00 0.00 C -HETATM 690 O2 DCN G 1 12.667 5.341 1.180 1.00 0.00 O -HETATM 691 C3' DCN G 1 12.619 7.737 3.462 1.00 0.00 C -HETATM 692 H3' DCN G 1 13.552 7.118 3.320 1.00 0.00 H -HETATM 693 C2' DCN G 1 11.362 6.839 3.446 1.00 0.00 C -HETATM 694 H2' DCN G 1 11.819 5.879 3.505 1.00 0.00 H -HETATM 695 H2'' DCN G 1 10.669 7.008 4.270 1.00 0.00 H -HETATM 696 O3' DCN G 1 12.776 8.481 4.699 1.00 0.00 O -HETATM 697 HO3' DCN G 1 11.987 8.976 4.899 1.00 0.00 H +HETATM 669 HO5' DCN G 1 8.296 -12.712 -7.049 1.00 0.00 H +HETATM 670 O5' DCN G 1 7.576 -12.963 -7.620 1.00 0.00 O +HETATM 671 C5' DCN G 1 6.402 -12.442 -7.072 1.00 0.00 C +HETATM 672 H5' DCN G 1 6.420 -12.645 -5.988 1.00 0.00 H +HETATM 673 H5'' DCN G 1 5.687 -13.101 -7.459 1.00 0.00 H +HETATM 674 C4' DCN G 1 6.014 -10.964 -7.402 1.00 0.00 C +HETATM 675 H4' DCN G 1 5.013 -10.842 -6.839 1.00 0.00 H +HETATM 676 O4' DCN G 1 6.979 -10.015 -7.065 1.00 0.00 O +HETATM 677 C1' DCN G 1 6.360 -8.841 -7.433 1.00 0.00 C +HETATM 678 H1' DCN G 1 5.556 -8.661 -6.760 1.00 0.00 H +HETATM 679 N1 DCN G 1 7.345 -7.744 -7.435 1.00 0.00 N +HETATM 680 C6 DCN G 1 7.188 -6.862 -6.351 1.00 0.00 C +HETATM 681 H6 DCN G 1 6.336 -6.962 -5.672 1.00 0.00 H +HETATM 682 C5 DCN G 1 8.207 -5.997 -6.100 1.00 0.00 C +HETATM 683 H5 DCN G 1 8.057 -5.240 -5.347 1.00 0.00 H +HETATM 684 C4 DCN G 1 9.321 -5.929 -6.993 1.00 0.00 C +HETATM 685 N4 DCN G 1 10.195 -4.974 -6.957 1.00 0.00 N +HETATM 686 H41 DCN G 1 11.005 -5.006 -7.586 1.00 0.00 H +HETATM 687 H42 DCN G 1 10.066 -4.166 -6.270 1.00 0.00 H +HETATM 688 N3 DCN G 1 9.436 -6.791 -7.976 1.00 0.00 N +HETATM 689 C2 DCN G 1 8.417 -7.650 -8.241 1.00 0.00 C +HETATM 690 O2 DCN G 1 8.564 -8.372 -9.210 1.00 0.00 O +HETATM 691 C3' DCN G 1 5.681 -10.652 -8.844 1.00 0.00 C +HETATM 692 H3' DCN G 1 6.588 -11.003 -9.374 1.00 0.00 H +HETATM 693 C2' DCN G 1 5.733 -9.112 -8.841 1.00 0.00 C +HETATM 694 H2' DCN G 1 6.319 -8.741 -9.640 1.00 0.00 H +HETATM 695 H2'' DCN G 1 4.761 -8.670 -8.921 1.00 0.00 H +HETATM 696 O3' DCN G 1 4.463 -11.063 -9.426 1.00 0.00 O +HETATM 697 HO3' DCN G 1 4.695 -11.185 -10.365 1.00 0.00 H TER 698 DCN G 1 -HETATM 699 HO5' DGN H 1 11.035 0.996 13.854 1.00 0.00 H -HETATM 700 O5' DGN H 1 10.085 1.329 13.821 1.00 0.00 O -HETATM 701 C5' DGN H 1 9.795 1.048 12.492 1.00 0.00 C -HETATM 702 H5' DGN H 1 10.090 0.036 12.285 1.00 0.00 H -HETATM 703 H5'' DGN H 1 10.384 1.605 11.824 1.00 0.00 H -HETATM 704 C4' DGN H 1 8.391 1.464 12.064 1.00 0.00 C -HETATM 705 H4' DGN H 1 8.090 2.320 12.660 1.00 0.00 H -HETATM 706 O4' DGN H 1 8.247 1.774 10.680 1.00 0.00 O -HETATM 707 C1' DGN H 1 7.324 0.806 9.987 1.00 0.00 C -HETATM 708 H1' DGN H 1 6.748 1.210 9.154 1.00 0.00 H -HETATM 709 N9 DGN H 1 8.044 -0.367 9.488 1.00 0.00 N -HETATM 710 C8 DGN H 1 9.400 -0.541 9.488 1.00 0.00 C -HETATM 711 H8 DGN H 1 10.016 0.253 9.817 1.00 0.00 H -HETATM 712 N7 DGN H 1 9.784 -1.766 9.237 1.00 0.00 N -HETATM 713 C5 DGN H 1 8.588 -2.396 8.808 1.00 0.00 C -HETATM 714 C6 DGN H 1 8.244 -3.771 8.461 1.00 0.00 C -HETATM 715 O6 DGN H 1 8.956 -4.765 8.446 1.00 0.00 O -HETATM 716 N1 DGN H 1 6.926 -4.002 8.185 1.00 0.00 N -HETATM 717 H1 DGN H 1 6.704 -4.695 7.552 1.00 0.00 H -HETATM 718 C2 DGN H 1 5.995 -3.001 8.277 1.00 0.00 C -HETATM 719 N2 DGN H 1 4.808 -3.266 7.878 1.00 0.00 N -HETATM 720 H21 DGN H 1 4.681 -3.982 7.234 1.00 0.00 H -HETATM 721 H22 DGN H 1 4.236 -2.468 7.737 1.00 0.00 H -HETATM 722 N3 DGN H 1 6.211 -1.866 8.855 1.00 0.00 N -HETATM 723 C4 DGN H 1 7.550 -1.559 9.044 1.00 0.00 C -HETATM 724 C3' DGN H 1 7.277 0.418 12.371 1.00 0.00 C -HETATM 725 H3' DGN H 1 7.649 -0.584 12.463 1.00 0.00 H -HETATM 726 C2' DGN H 1 6.367 0.464 11.151 1.00 0.00 C -HETATM 727 H2' DGN H 1 5.873 -0.529 10.989 1.00 0.00 H -HETATM 728 H2'' DGN H 1 5.568 1.250 11.189 1.00 0.00 H -HETATM 729 O3' DGN H 1 6.656 0.917 13.573 1.00 0.00 O -HETATM 730 HO3' DGN H 1 5.740 0.624 13.541 1.00 0.00 H +HETATM 699 HO5' DGN H 1 11.281 2.036 1.634 1.00 0.00 H +HETATM 700 O5' DGN H 1 11.630 1.866 0.752 1.00 0.00 O +HETATM 701 C5' DGN H 1 10.704 2.336 -0.148 1.00 0.00 C +HETATM 702 H5' DGN H 1 10.971 1.802 -1.080 1.00 0.00 H +HETATM 703 H5'' DGN H 1 10.857 3.335 -0.383 1.00 0.00 H +HETATM 704 C4' DGN H 1 9.287 1.922 0.156 1.00 0.00 C +HETATM 705 H4' DGN H 1 8.696 2.455 -0.603 1.00 0.00 H +HETATM 706 O4' DGN H 1 9.025 0.475 0.046 1.00 0.00 O +HETATM 707 C1' DGN H 1 7.872 0.144 0.794 1.00 0.00 C +HETATM 708 H1' DGN H 1 6.958 0.026 0.158 1.00 0.00 H +HETATM 709 N9 DGN H 1 8.166 -1.204 1.459 1.00 0.00 N +HETATM 710 C8 DGN H 1 8.621 -2.312 0.781 1.00 0.00 C +HETATM 711 H8 DGN H 1 8.585 -2.441 -0.340 1.00 0.00 H +HETATM 712 N7 DGN H 1 9.080 -3.229 1.555 1.00 0.00 N +HETATM 713 C5 DGN H 1 8.887 -2.726 2.845 1.00 0.00 C +HETATM 714 C6 DGN H 1 9.172 -3.293 4.135 1.00 0.00 C +HETATM 715 O6 DGN H 1 9.729 -4.346 4.518 1.00 0.00 O +HETATM 716 N1 DGN H 1 8.701 -2.472 5.148 1.00 0.00 N +HETATM 717 H1 DGN H 1 8.711 -2.830 6.082 1.00 0.00 H +HETATM 718 C2 DGN H 1 8.093 -1.323 5.008 1.00 0.00 C +HETATM 719 N2 DGN H 1 7.554 -0.580 6.005 1.00 0.00 N +HETATM 720 H21 DGN H 1 6.911 -1.145 6.590 1.00 0.00 H +HETATM 721 H22 DGN H 1 7.203 0.341 5.687 1.00 0.00 H +HETATM 722 N3 DGN H 1 7.989 -0.738 3.900 1.00 0.00 N +HETATM 723 C4 DGN H 1 8.271 -1.487 2.808 1.00 0.00 C +HETATM 724 C3' DGN H 1 8.760 2.351 1.550 1.00 0.00 C +HETATM 725 H3' DGN H 1 9.445 2.174 2.319 1.00 0.00 H +HETATM 726 C2' DGN H 1 7.475 1.406 1.574 1.00 0.00 C +HETATM 727 H2' DGN H 1 7.043 1.140 2.573 1.00 0.00 H +HETATM 728 H2'' DGN H 1 6.641 1.925 1.027 1.00 0.00 H +HETATM 729 O3' DGN H 1 8.383 3.822 1.511 1.00 0.00 O +HETATM 730 HO3' DGN H 1 7.715 3.952 0.817 1.00 0.00 H TER 731 DGN H 1 -HETATM 732 HO5' DTN I 1 13.589 -6.778 0.803 1.00 0.00 H -HETATM 733 O5' DTN I 1 13.151 -7.281 0.075 1.00 0.00 O -HETATM 734 C5' DTN I 1 11.958 -6.536 -0.318 1.00 0.00 C -HETATM 735 H5' DTN I 1 11.605 -6.980 -1.297 1.00 0.00 H -HETATM 736 H5'' DTN I 1 12.145 -5.466 -0.406 1.00 0.00 H -HETATM 737 C4' DTN I 1 10.799 -6.716 0.621 1.00 0.00 C -HETATM 738 H4' DTN I 1 11.027 -6.759 1.643 1.00 0.00 H -HETATM 739 O4' DTN I 1 9.942 -5.582 0.500 1.00 0.00 O -HETATM 740 C1' DTN I 1 8.619 -5.903 0.843 1.00 0.00 C -HETATM 741 H1' DTN I 1 8.469 -5.583 1.886 1.00 0.00 H -HETATM 742 N1 DTN I 1 7.700 -5.237 -0.101 1.00 0.00 N -HETATM 743 C6 DTN I 1 6.899 -4.180 0.298 1.00 0.00 C -HETATM 744 H6 DTN I 1 6.927 -3.830 1.368 1.00 0.00 H -HETATM 745 C5 DTN I 1 6.096 -3.435 -0.578 1.00 0.00 C -HETATM 746 C7 DTN I 1 5.190 -2.319 -0.082 1.00 0.00 C -HETATM 747 H71 DTN I 1 5.197 -2.232 0.927 1.00 0.00 H -HETATM 748 H72 DTN I 1 5.437 -1.338 -0.473 1.00 0.00 H -HETATM 749 H73 DTN I 1 4.169 -2.549 -0.424 1.00 0.00 H -HETATM 750 C4 DTN I 1 6.006 -3.848 -2.001 1.00 0.00 C -HETATM 751 O4 DTN I 1 5.522 -3.310 -3.010 1.00 0.00 O -HETATM 752 N3 DTN I 1 6.701 -5.015 -2.235 1.00 0.00 N -HETATM 753 H3 DTN I 1 6.662 -5.360 -3.161 1.00 0.00 H -HETATM 754 C2 DTN I 1 7.677 -5.622 -1.462 1.00 0.00 C -HETATM 755 O2 DTN I 1 8.401 -6.465 -1.946 1.00 0.00 O -HETATM 756 C3' DTN I 1 9.882 -7.898 0.362 1.00 0.00 C -HETATM 757 H3' DTN I 1 9.805 -8.063 -0.706 1.00 0.00 H -HETATM 758 C2' DTN I 1 8.512 -7.391 0.836 1.00 0.00 C -HETATM 759 H2' DTN I 1 7.674 -7.740 0.168 1.00 0.00 H -HETATM 760 H2'' DTN I 1 8.216 -7.712 1.847 1.00 0.00 H -HETATM 761 O3' DTN I 1 10.227 -9.111 1.098 1.00 0.00 O -HETATM 762 HO3' DTN I 1 10.540 -8.799 1.975 1.00 0.00 H +HETATM 732 HO5' DTN I 1 16.109 -0.133 4.353 1.00 0.00 H +HETATM 733 O5' DTN I 1 16.193 0.286 5.208 1.00 0.00 O +HETATM 734 C5' DTN I 1 15.076 1.197 5.356 1.00 0.00 C +HETATM 735 H5' DTN I 1 15.166 2.046 4.749 1.00 0.00 H +HETATM 736 H5'' DTN I 1 15.079 1.530 6.386 1.00 0.00 H +HETATM 737 C4' DTN I 1 13.665 0.561 5.002 1.00 0.00 C +HETATM 738 H4' DTN I 1 12.970 1.345 5.276 1.00 0.00 H +HETATM 739 O4' DTN I 1 13.485 0.061 3.703 1.00 0.00 O +HETATM 740 C1' DTN I 1 12.297 -0.625 3.723 1.00 0.00 C +HETATM 741 H1' DTN I 1 11.534 0.144 3.452 1.00 0.00 H +HETATM 742 N1 DTN I 1 12.296 -1.634 2.651 1.00 0.00 N +HETATM 743 C6 DTN I 1 11.792 -1.290 1.421 1.00 0.00 C +HETATM 744 H6 DTN I 1 11.227 -0.369 1.339 1.00 0.00 H +HETATM 745 C5 DTN I 1 11.855 -2.186 0.357 1.00 0.00 C +HETATM 746 C7 DTN I 1 11.305 -1.737 -0.969 1.00 0.00 C +HETATM 747 H71 DTN I 1 12.069 -1.657 -1.783 1.00 0.00 H +HETATM 748 H72 DTN I 1 10.583 -2.417 -1.354 1.00 0.00 H +HETATM 749 H73 DTN I 1 10.846 -0.747 -0.933 1.00 0.00 H +HETATM 750 C4 DTN I 1 12.548 -3.502 0.584 1.00 0.00 C +HETATM 751 O4 DTN I 1 12.785 -4.413 -0.196 1.00 0.00 O +HETATM 752 N3 DTN I 1 13.172 -3.634 1.740 1.00 0.00 N +HETATM 753 H3 DTN I 1 13.738 -4.463 1.899 1.00 0.00 H +HETATM 754 C2 DTN I 1 13.036 -2.781 2.814 1.00 0.00 C +HETATM 755 O2 DTN I 1 13.766 -3.084 3.825 1.00 0.00 O +HETATM 756 C3' DTN I 1 13.298 -0.679 5.879 1.00 0.00 C +HETATM 757 H3' DTN I 1 14.100 -1.346 5.618 1.00 0.00 H +HETATM 758 C2' DTN I 1 12.028 -1.125 5.146 1.00 0.00 C +HETATM 759 H2' DTN I 1 11.775 -2.193 5.170 1.00 0.00 H +HETATM 760 H2'' DTN I 1 11.157 -0.584 5.627 1.00 0.00 H +HETATM 761 O3' DTN I 1 13.136 -0.372 7.268 1.00 0.00 O +HETATM 762 HO3' DTN I 1 12.687 -1.049 7.659 1.00 0.00 H TER 763 DTN I 1 ENDMDL CONECT 637 638 diff --git a/amber/test/cases/nucleic.02/test.json b/amber/test/cases/nucleic.02/test.json index ce678d93..b41f2332 100644 --- a/amber/test/cases/nucleic.02/test.json +++ b/amber/test/cases/nucleic.02/test.json @@ -1,58 +1,62 @@ -[ - [ - [ - "leaprc.RNA.OL3" +{ + "force_field_list": [ + [ + [ + "leaprc.RNA.OL3" + ], + [ + "RNA.OL3.xml" + ] ], [ - "RNA.OL3.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "leaprc.RNA.ROC" + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] ], [ - "RNA.ROC.xml" + [ + "leaprc.RNA.YIL" + ], + [ + "RNA.YIL.xml" + ] ] ], - [ - [ - "leaprc.RNA.YIL" - ], - [ - "RNA.YIL.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/nucleic.02/test.pdb b/amber/test/cases/nucleic.02/test.pdb index ef83fb3c..f7076ffe 100644 --- a/amber/test/cases/nucleic.02/test.pdb +++ b/amber/test/cases/nucleic.02/test.pdb @@ -1,3232 +1,3232 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 HO5' A A 1 -15.033 -10.555 -2.801 1.00 0.00 H -ATOM 2 O5' A A 1 -15.479 -10.042 -2.048 1.00 0.00 O -ATOM 3 C5' A A 1 -15.070 -8.711 -2.438 1.00 0.00 C -ATOM 4 H5' A A 1 -15.598 -8.491 -3.260 1.00 0.00 H -ATOM 5 H5'' A A 1 -14.006 -8.569 -2.772 1.00 0.00 H -ATOM 6 C4' A A 1 -15.644 -7.571 -1.560 1.00 0.00 C -ATOM 7 H4' A A 1 -16.668 -7.835 -1.597 1.00 0.00 H -ATOM 8 O4' A A 1 -15.112 -7.701 -0.236 1.00 0.00 O -ATOM 9 C1' A A 1 -14.629 -6.454 0.229 1.00 0.00 C -ATOM 10 H1' A A 1 -14.979 -6.222 1.273 1.00 0.00 H -ATOM 11 N9 A A 1 -13.139 -6.306 0.196 1.00 0.00 N -ATOM 12 C8 A A 1 -12.178 -7.185 -0.365 1.00 0.00 C -ATOM 13 H8 A A 1 -12.301 -7.957 -0.953 1.00 0.00 H -ATOM 14 N7 A A 1 -10.997 -7.001 0.170 1.00 0.00 N -ATOM 15 C5 A A 1 -11.135 -5.795 0.888 1.00 0.00 C -ATOM 16 C6 A A 1 -10.287 -4.949 1.575 1.00 0.00 C -ATOM 17 N6 A A 1 -8.914 -5.170 1.786 1.00 0.00 N -ATOM 18 H61 A A 1 -8.459 -4.363 2.030 1.00 0.00 H -ATOM 19 H62 A A 1 -8.369 -5.771 1.107 1.00 0.00 H -ATOM 20 N1 A A 1 -10.725 -3.969 2.277 1.00 0.00 N -ATOM 21 C2 A A 1 -12.085 -3.732 2.257 1.00 0.00 C -ATOM 22 H2 A A 1 -12.281 -2.825 2.775 1.00 0.00 H -ATOM 23 N3 A A 1 -13.021 -4.446 1.725 1.00 0.00 N -ATOM 24 C4 A A 1 -12.489 -5.466 0.993 1.00 0.00 C -ATOM 25 C3' A A 1 -15.559 -6.083 -2.049 1.00 0.00 C -ATOM 26 H3' A A 1 -14.639 -5.945 -2.537 1.00 0.00 H -ATOM 27 C2' A A 1 -15.468 -5.506 -0.597 1.00 0.00 C -ATOM 28 H2' A A 1 -15.025 -4.463 -0.492 1.00 0.00 H -ATOM 29 O2' A A 1 -16.731 -5.450 0.114 1.00 0.00 O -ATOM 30 HO2' A A 1 -17.115 -4.501 -0.129 1.00 0.00 H -ATOM 31 O3' A A 1 -16.663 -5.469 -2.646 1.00 0.00 O -ATOM 32 P A A 2 -17.171 -5.744 -4.169 1.00 0.00 P -ATOM 33 OP1 A A 2 -17.996 -4.567 -4.475 1.00 0.00 O -ATOM 34 OP2 A A 2 -17.698 -7.115 -4.397 1.00 0.00 O -ATOM 35 O5' A A 2 -15.802 -5.614 -5.121 1.00 0.00 O -ATOM 36 C5' A A 2 -14.888 -4.501 -5.127 1.00 0.00 C -ATOM 37 H5' A A 2 -13.699 -4.788 -4.966 1.00 0.00 H -ATOM 38 H5'' A A 2 -15.085 -3.834 -4.193 1.00 0.00 H -ATOM 39 C4' A A 2 -14.964 -3.667 -6.356 1.00 0.00 C -ATOM 40 H4' A A 2 -16.021 -3.815 -6.847 1.00 0.00 H -ATOM 41 O4' A A 2 -14.900 -2.306 -6.118 1.00 0.00 O -ATOM 42 C1' A A 2 -13.921 -1.690 -6.979 1.00 0.00 C -ATOM 43 H1' A A 2 -14.572 -0.872 -7.473 1.00 0.00 H -ATOM 44 N9 A A 2 -12.924 -0.989 -6.058 1.00 0.00 N -ATOM 45 C8 A A 2 -13.065 -0.825 -4.666 1.00 0.00 C -ATOM 46 H8 A A 2 -13.917 -1.212 -4.102 1.00 0.00 H -ATOM 47 N7 A A 2 -12.299 0.085 -4.212 1.00 0.00 N -ATOM 48 C5 A A 2 -11.425 0.400 -5.306 1.00 0.00 C -ATOM 49 C6 A A 2 -10.288 1.221 -5.422 1.00 0.00 C -ATOM 50 N6 A A 2 -9.730 1.946 -4.446 1.00 0.00 N -ATOM 51 H61 A A 2 -8.781 2.200 -4.555 1.00 0.00 H -ATOM 52 H62 A A 2 -10.123 1.818 -3.488 1.00 0.00 H -ATOM 53 N1 A A 2 -9.806 1.431 -6.643 1.00 0.00 N -ATOM 54 C2 A A 2 -10.302 0.872 -7.618 1.00 0.00 C -ATOM 55 H2 A A 2 -9.922 1.077 -8.650 1.00 0.00 H -ATOM 56 N3 A A 2 -11.311 -0.045 -7.671 1.00 0.00 N -ATOM 57 C4 A A 2 -11.776 -0.259 -6.430 1.00 0.00 C -ATOM 58 C3' A A 2 -13.663 -3.990 -7.308 1.00 0.00 C -ATOM 59 H3' A A 2 -12.908 -4.041 -6.493 1.00 0.00 H -ATOM 60 C2' A A 2 -13.579 -2.605 -8.037 1.00 0.00 C -ATOM 61 H2' A A 2 -12.621 -2.511 -8.492 1.00 0.00 H -ATOM 62 O2' A A 2 -14.436 -2.543 -9.201 1.00 0.00 O -ATOM 63 HO2' A A 2 -14.393 -3.214 -9.697 1.00 0.00 H -ATOM 64 O3' A A 2 -13.635 -5.145 -8.170 1.00 0.00 O -ATOM 65 P A A 3 -12.269 -5.790 -8.708 1.00 0.00 P -ATOM 66 OP1 A A 3 -11.422 -4.841 -9.379 1.00 0.00 O -ATOM 67 OP2 A A 3 -12.683 -6.891 -9.639 1.00 0.00 O -ATOM 68 O5' A A 3 -11.430 -6.317 -7.366 1.00 0.00 O -ATOM 69 C5' A A 3 -10.622 -5.605 -6.552 1.00 0.00 C -ATOM 70 H5' A A 3 -11.156 -4.807 -6.226 1.00 0.00 H -ATOM 71 H5'' A A 3 -9.770 -5.444 -6.990 1.00 0.00 H -ATOM 72 C4' A A 3 -10.220 -6.438 -5.282 1.00 0.00 C -ATOM 73 H4' A A 3 -10.813 -7.265 -5.402 1.00 0.00 H -ATOM 74 O4' A A 3 -8.840 -6.627 -5.208 1.00 0.00 O -ATOM 75 C1' A A 3 -8.612 -6.974 -3.790 1.00 0.00 C -ATOM 76 H1' A A 3 -8.151 -7.967 -3.823 1.00 0.00 H -ATOM 77 N9 A A 3 -7.490 -6.143 -3.191 1.00 0.00 N -ATOM 78 C8 A A 3 -7.726 -5.081 -2.292 1.00 0.00 C -ATOM 79 H8 A A 3 -8.660 -4.798 -1.830 1.00 0.00 H -ATOM 80 N7 A A 3 -6.614 -4.579 -1.804 1.00 0.00 N -ATOM 81 C5 A A 3 -5.647 -5.188 -2.511 1.00 0.00 C -ATOM 82 C6 A A 3 -4.258 -5.043 -2.630 1.00 0.00 C -ATOM 83 N6 A A 3 -3.589 -4.311 -1.733 1.00 0.00 N -ATOM 84 H61 A A 3 -2.609 -4.108 -1.772 1.00 0.00 H -ATOM 85 H62 A A 3 -4.258 -3.932 -1.069 1.00 0.00 H -ATOM 86 N1 A A 3 -3.535 -5.776 -3.483 1.00 0.00 N -ATOM 87 C2 A A 3 -4.135 -6.709 -4.177 1.00 0.00 C -ATOM 88 H2 A A 3 -3.480 -7.382 -4.787 1.00 0.00 H -ATOM 89 N3 A A 3 -5.455 -7.018 -4.192 1.00 0.00 N -ATOM 90 C4 A A 3 -6.169 -6.152 -3.385 1.00 0.00 C -ATOM 91 C3' A A 3 -10.508 -5.659 -4.009 1.00 0.00 C -ATOM 92 H3' A A 3 -9.718 -4.858 -3.963 1.00 0.00 H -ATOM 93 C2' A A 3 -9.861 -6.888 -3.036 1.00 0.00 C -ATOM 94 H2' A A 3 -9.808 -6.557 -1.936 1.00 0.00 H -ATOM 95 O2' A A 3 -10.430 -8.148 -3.090 1.00 0.00 O -ATOM 96 HO2' A A 3 -9.899 -8.757 -2.601 1.00 0.00 H -ATOM 97 O3' A A 3 -11.755 -4.974 -3.622 1.00 0.00 O -ATOM 98 P C A 4 -11.649 -3.837 -2.607 1.00 0.00 P -ATOM 99 OP1 C A 4 -11.008 -4.335 -1.456 1.00 0.00 O -ATOM 100 OP2 C A 4 -13.017 -3.443 -2.456 1.00 0.00 O -ATOM 101 O5' C A 4 -10.742 -2.691 -3.194 1.00 0.00 O -ATOM 102 C5' C A 4 -9.688 -2.023 -2.451 1.00 0.00 C -ATOM 103 H5' C A 4 -9.188 -1.436 -3.163 1.00 0.00 H -ATOM 104 H5'' C A 4 -8.972 -2.626 -1.986 1.00 0.00 H -ATOM 105 C4' C A 4 -10.139 -0.942 -1.329 1.00 0.00 C -ATOM 106 H4' C A 4 -10.960 -0.399 -1.690 1.00 0.00 H -ATOM 107 O4' C A 4 -10.329 -1.461 -0.185 1.00 0.00 O -ATOM 108 C1' C A 4 -10.092 -0.543 0.738 1.00 0.00 C -ATOM 109 H1' C A 4 -10.958 -0.319 1.330 1.00 0.00 H -ATOM 110 N1 C A 4 -9.058 -1.104 1.608 1.00 0.00 N -ATOM 111 C6 C A 4 -8.167 -1.947 1.155 1.00 0.00 C -ATOM 112 H6 C A 4 -8.107 -2.396 0.276 1.00 0.00 H -ATOM 113 C5 C A 4 -7.070 -2.254 2.004 1.00 0.00 C -ATOM 114 H5 C A 4 -6.417 -2.994 1.818 1.00 0.00 H -ATOM 115 C4 C A 4 -7.054 -1.737 3.279 1.00 0.00 C -ATOM 116 N4 C A 4 -6.019 -1.926 4.035 1.00 0.00 N -ATOM 117 H41 C A 4 -6.195 -1.234 4.750 1.00 0.00 H -ATOM 118 H42 C A 4 -5.210 -1.977 3.542 1.00 0.00 H -ATOM 119 N3 C A 4 -8.115 -0.972 3.768 1.00 0.00 N -ATOM 120 C2 C A 4 -9.105 -0.631 2.913 1.00 0.00 C -ATOM 121 O2 C A 4 -10.082 -0.196 3.429 1.00 0.00 O -ATOM 122 C3' C A 4 -8.951 0.078 -1.181 1.00 0.00 C -ATOM 123 H3' C A 4 -8.128 -0.442 -0.690 1.00 0.00 H -ATOM 124 C2' C A 4 -9.664 0.797 0.063 1.00 0.00 C -ATOM 125 H2' C A 4 -8.981 1.343 0.657 1.00 0.00 H -ATOM 126 O2' C A 4 -10.796 1.607 -0.190 1.00 0.00 O -ATOM 127 HO2' C A 4 -11.390 1.556 0.654 1.00 0.00 H -ATOM 128 O3' C A 4 -8.574 0.901 -2.250 1.00 0.00 O -ATOM 129 P G A 5 -7.252 1.718 -2.260 1.00 0.00 P -ATOM 130 OP1 G A 5 -6.947 2.442 -0.984 1.00 0.00 O -ATOM 131 OP2 G A 5 -7.190 2.457 -3.572 1.00 0.00 O -ATOM 132 O5' G A 5 -6.319 0.363 -2.314 1.00 0.00 O -ATOM 133 C5' G A 5 -5.475 0.033 -1.208 1.00 0.00 C -ATOM 134 H5' G A 5 -6.182 -0.319 -0.308 1.00 0.00 H -ATOM 135 H5'' G A 5 -4.896 0.954 -0.811 1.00 0.00 H -ATOM 136 C4' G A 5 -4.362 -0.997 -1.465 1.00 0.00 C -ATOM 137 H4' G A 5 -4.844 -1.971 -1.740 1.00 0.00 H -ATOM 138 O4' G A 5 -3.773 -0.542 -2.672 1.00 0.00 O -ATOM 139 C1' G A 5 -2.456 -0.220 -2.395 1.00 0.00 C -ATOM 140 H1' G A 5 -1.892 -0.631 -3.391 1.00 0.00 H -ATOM 141 N9 G A 5 -2.264 1.330 -2.560 1.00 0.00 N -ATOM 142 C8 G A 5 -2.455 2.090 -3.597 1.00 0.00 C -ATOM 143 H8 G A 5 -2.747 1.784 -4.607 1.00 0.00 H -ATOM 144 N7 G A 5 -2.167 3.344 -3.388 1.00 0.00 N -ATOM 145 C5 G A 5 -1.967 3.395 -1.990 1.00 0.00 C -ATOM 146 C6 G A 5 -1.927 4.481 -1.055 1.00 0.00 C -ATOM 147 O6 G A 5 -2.062 5.699 -1.265 1.00 0.00 O -ATOM 148 N1 G A 5 -1.732 4.123 0.258 1.00 0.00 N -ATOM 149 H1 G A 5 -1.681 4.744 0.951 1.00 0.00 H -ATOM 150 C2 G A 5 -1.583 2.792 0.599 1.00 0.00 C -ATOM 151 N2 G A 5 -1.055 2.458 1.813 1.00 0.00 N -ATOM 152 H21 G A 5 -0.779 3.183 2.387 1.00 0.00 H -ATOM 153 H22 G A 5 -0.844 1.612 1.960 1.00 0.00 H -ATOM 154 N3 G A 5 -1.802 1.711 -0.148 1.00 0.00 N -ATOM 155 C4 G A 5 -2.121 2.108 -1.560 1.00 0.00 C -ATOM 156 C3' G A 5 -3.327 -1.153 -0.378 1.00 0.00 C -ATOM 157 H3' G A 5 -3.464 -0.201 0.120 1.00 0.00 H -ATOM 158 C2' G A 5 -2.027 -1.082 -1.282 1.00 0.00 C -ATOM 159 H2' G A 5 -1.131 -0.740 -0.643 1.00 0.00 H -ATOM 160 O2' G A 5 -1.521 -2.268 -1.927 1.00 0.00 O -ATOM 161 HO2' G A 5 -2.373 -2.914 -2.177 1.00 0.00 H -ATOM 162 O3' G A 5 -3.600 -2.351 0.426 1.00 0.00 O -ATOM 163 P U A 6 -2.991 -2.554 1.833 1.00 0.00 P -ATOM 164 OP1 U A 6 -3.588 -1.657 2.713 1.00 0.00 O -ATOM 165 OP2 U A 6 -1.533 -2.614 1.704 1.00 0.00 O -ATOM 166 O5' U A 6 -3.416 -4.077 2.268 1.00 0.00 O -ATOM 167 C5' U A 6 -3.141 -4.594 3.637 1.00 0.00 C -ATOM 168 H5' U A 6 -3.819 -3.853 4.249 1.00 0.00 H -ATOM 169 H5'' U A 6 -2.196 -4.398 3.857 1.00 0.00 H -ATOM 170 C4' U A 6 -3.654 -5.997 3.793 1.00 0.00 C -ATOM 171 H4' U A 6 -4.794 -6.219 3.690 1.00 0.00 H -ATOM 172 O4' U A 6 -3.153 -6.854 2.696 1.00 0.00 O -ATOM 173 C1' U A 6 -2.108 -7.636 3.139 1.00 0.00 C -ATOM 174 H1' U A 6 -2.272 -8.587 2.619 1.00 0.00 H -ATOM 175 N1 U A 6 -0.683 -7.147 2.965 1.00 0.00 N -ATOM 176 C6 U A 6 -0.416 -6.006 2.136 1.00 0.00 C -ATOM 177 H6 U A 6 -1.169 -5.276 1.910 1.00 0.00 H -ATOM 178 C5 U A 6 0.774 -5.861 1.532 1.00 0.00 C -ATOM 179 H5 U A 6 0.819 -5.054 0.845 1.00 0.00 H -ATOM 180 C4 U A 6 1.895 -6.808 1.669 1.00 0.00 C -ATOM 181 O4 U A 6 2.940 -6.854 0.979 1.00 0.00 O -ATOM 182 N3 U A 6 1.596 -7.742 2.703 1.00 0.00 N -ATOM 183 H3 U A 6 2.430 -8.204 3.253 1.00 0.00 H -ATOM 184 C2 U A 6 0.393 -7.925 3.315 1.00 0.00 C -ATOM 185 O2 U A 6 0.284 -8.924 4.045 1.00 0.00 O -ATOM 186 C3' U A 6 -3.243 -6.668 5.120 1.00 0.00 C -ATOM 187 H3' U A 6 -2.347 -6.135 5.330 1.00 0.00 H -ATOM 188 C2' U A 6 -2.607 -7.882 4.553 1.00 0.00 C -ATOM 189 H2' U A 6 -1.772 -8.274 5.188 1.00 0.00 H -ATOM 190 O2' U A 6 -3.513 -9.023 4.400 1.00 0.00 O -ATOM 191 HO2' U A 6 -3.264 -9.827 4.903 1.00 0.00 H -ATOM 192 O3' U A 6 -4.363 -6.731 6.061 1.00 0.00 O -ATOM 193 P A A 7 -4.128 -7.144 7.567 1.00 0.00 P -ATOM 194 OP1 A A 7 -3.040 -8.190 7.613 1.00 0.00 O -ATOM 195 OP2 A A 7 -5.483 -7.460 8.104 1.00 0.00 O -ATOM 196 O5' A A 7 -3.641 -5.860 8.438 1.00 0.00 O -ATOM 197 C5' A A 7 -4.422 -4.899 9.129 1.00 0.00 C -ATOM 198 H5' A A 7 -5.375 -5.319 9.457 1.00 0.00 H -ATOM 199 H5'' A A 7 -4.729 -4.195 8.328 1.00 0.00 H -ATOM 200 C4' A A 7 -3.813 -4.238 10.342 1.00 0.00 C -ATOM 201 H4' A A 7 -3.328 -5.044 10.797 1.00 0.00 H -ATOM 202 O4' A A 7 -3.034 -3.105 9.970 1.00 0.00 O -ATOM 203 C1' A A 7 -3.805 -1.922 9.692 1.00 0.00 C -ATOM 204 H1' A A 7 -3.496 -1.084 10.291 1.00 0.00 H -ATOM 205 N9 A A 7 -3.629 -1.509 8.259 1.00 0.00 N -ATOM 206 C8 A A 7 -3.290 -2.332 7.216 1.00 0.00 C -ATOM 207 H8 A A 7 -3.086 -3.400 7.306 1.00 0.00 H -ATOM 208 N7 A A 7 -3.419 -1.780 6.018 1.00 0.00 N -ATOM 209 C5 A A 7 -3.692 -0.498 6.277 1.00 0.00 C -ATOM 210 C6 A A 7 -3.916 0.693 5.520 1.00 0.00 C -ATOM 211 N6 A A 7 -3.755 0.699 4.224 1.00 0.00 N -ATOM 212 H61 A A 7 -3.508 1.566 3.661 1.00 0.00 H -ATOM 213 H62 A A 7 -3.357 -0.264 3.983 1.00 0.00 H -ATOM 214 N1 A A 7 -4.094 1.900 6.094 1.00 0.00 N -ATOM 215 C2 A A 7 -4.079 1.885 7.457 1.00 0.00 C -ATOM 216 H2 A A 7 -4.049 2.936 7.888 1.00 0.00 H -ATOM 217 N3 A A 7 -3.956 0.924 8.283 1.00 0.00 N -ATOM 218 C4 A A 7 -3.733 -0.259 7.669 1.00 0.00 C -ATOM 219 C3' A A 7 -4.940 -3.406 11.068 1.00 0.00 C -ATOM 220 H3' A A 7 -5.781 -3.945 11.229 1.00 0.00 H -ATOM 221 C2' A A 7 -5.249 -2.192 10.184 1.00 0.00 C -ATOM 222 H2' A A 7 -5.869 -2.571 9.359 1.00 0.00 H -ATOM 223 O2' A A 7 -5.892 -1.094 10.766 1.00 0.00 O -ATOM 224 HO2' A A 7 -6.034 -0.346 10.131 1.00 0.00 H -ATOM 225 O3' A A 7 -4.610 -2.841 12.403 1.00 0.00 O -ATOM 226 P A A 8 -4.289 -3.864 13.657 1.00 0.00 P -ATOM 227 OP1 A A 8 -5.255 -4.987 13.713 1.00 0.00 O -ATOM 228 OP2 A A 8 -4.214 -3.112 14.905 1.00 0.00 O -ATOM 229 O5' A A 8 -2.845 -4.319 13.194 1.00 0.00 O -ATOM 230 C5' A A 8 -1.735 -3.332 12.981 1.00 0.00 C -ATOM 231 H5' A A 8 -1.653 -2.838 13.994 1.00 0.00 H -ATOM 232 H5'' A A 8 -2.150 -2.877 12.065 1.00 0.00 H -ATOM 233 C4' A A 8 -0.373 -4.006 12.580 1.00 0.00 C -ATOM 234 H4' A A 8 -0.177 -4.774 13.398 1.00 0.00 H -ATOM 235 O4' A A 8 -0.375 -4.703 11.316 1.00 0.00 O -ATOM 236 C1' A A 8 0.756 -4.471 10.536 1.00 0.00 C -ATOM 237 H1' A A 8 1.238 -5.475 10.267 1.00 0.00 H -ATOM 238 N9 A A 8 0.438 -3.790 9.281 1.00 0.00 N -ATOM 239 C8 A A 8 0.155 -2.459 9.100 1.00 0.00 C -ATOM 240 H8 A A 8 0.054 -1.775 9.953 1.00 0.00 H -ATOM 241 N7 A A 8 -0.101 -2.051 7.897 1.00 0.00 N -ATOM 242 C5 A A 8 -0.101 -3.304 7.213 1.00 0.00 C -ATOM 243 C6 A A 8 -0.229 -3.608 5.859 1.00 0.00 C -ATOM 244 N6 A A 8 -0.552 -2.829 4.856 1.00 0.00 N -ATOM 245 H61 A A 8 -0.816 -3.235 3.940 1.00 0.00 H -ATOM 246 H62 A A 8 -0.811 -1.932 5.283 1.00 0.00 H -ATOM 247 N1 A A 8 0.098 -4.908 5.444 1.00 0.00 N -ATOM 248 C2 A A 8 0.411 -5.730 6.411 1.00 0.00 C -ATOM 249 H2 A A 8 0.521 -6.693 6.069 1.00 0.00 H -ATOM 250 N3 A A 8 0.466 -5.604 7.671 1.00 0.00 N -ATOM 251 C4 A A 8 0.406 -4.304 7.993 1.00 0.00 C -ATOM 252 C3' A A 8 0.784 -3.044 12.423 1.00 0.00 C -ATOM 253 H3' A A 8 0.395 -2.130 12.029 1.00 0.00 H -ATOM 254 C2' A A 8 1.721 -3.694 11.365 1.00 0.00 C -ATOM 255 H2' A A 8 2.489 -2.964 10.925 1.00 0.00 H -ATOM 256 O2' A A 8 2.652 -4.602 11.940 1.00 0.00 O -ATOM 257 HO2' A A 8 2.866 -5.148 11.228 1.00 0.00 H -ATOM 258 O3' A A 8 1.463 -2.798 13.670 1.00 0.00 O -ATOM 259 HO3' A A 8 1.664 -1.854 13.856 1.00 0.00 H +ATOM 1 HO5' A A 1 -6.429 -11.506 -11.562 1.00 0.00 H +ATOM 2 O5' A A 1 -6.845 -11.900 -10.791 1.00 0.00 O +ATOM 3 C5' A A 1 -7.692 -10.996 -10.097 1.00 0.00 C +ATOM 4 H5' A A 1 -8.666 -10.996 -10.613 1.00 0.00 H +ATOM 5 H5'' A A 1 -7.301 -9.999 -10.131 1.00 0.00 H +ATOM 6 C4' A A 1 -7.764 -11.398 -8.611 1.00 0.00 C +ATOM 7 H4' A A 1 -8.233 -12.373 -8.646 1.00 0.00 H +ATOM 8 O4' A A 1 -6.460 -11.399 -7.939 1.00 0.00 O +ATOM 9 C1' A A 1 -6.519 -10.848 -6.600 1.00 0.00 C +ATOM 10 H1' A A 1 -6.142 -11.620 -5.905 1.00 0.00 H +ATOM 11 N9 A A 1 -5.656 -9.628 -6.525 1.00 0.00 N +ATOM 12 C8 A A 1 -5.186 -8.768 -7.482 1.00 0.00 C +ATOM 13 H8 A A 1 -5.473 -8.767 -8.593 1.00 0.00 H +ATOM 14 N7 A A 1 -4.276 -7.931 -7.078 1.00 0.00 N +ATOM 15 C5 A A 1 -4.268 -8.161 -5.680 1.00 0.00 C +ATOM 16 C6 A A 1 -3.523 -7.602 -4.612 1.00 0.00 C +ATOM 17 N6 A A 1 -2.681 -6.625 -4.598 1.00 0.00 N +ATOM 18 H61 A A 1 -2.151 -6.406 -3.757 1.00 0.00 H +ATOM 19 H62 A A 1 -2.729 -6.137 -5.489 1.00 0.00 H +ATOM 20 N1 A A 1 -3.584 -8.192 -3.434 1.00 0.00 N +ATOM 21 C2 A A 1 -4.329 -9.288 -3.241 1.00 0.00 C +ATOM 22 H2 A A 1 -4.290 -9.760 -2.321 1.00 0.00 H +ATOM 23 N3 A A 1 -4.948 -9.914 -4.183 1.00 0.00 N +ATOM 24 C4 A A 1 -4.982 -9.284 -5.392 1.00 0.00 C +ATOM 25 C3' A A 1 -8.770 -10.592 -7.736 1.00 0.00 C +ATOM 26 H3' A A 1 -8.837 -9.554 -8.080 1.00 0.00 H +ATOM 27 C2' A A 1 -8.060 -10.725 -6.374 1.00 0.00 C +ATOM 28 H2' A A 1 -8.350 -9.990 -5.626 1.00 0.00 H +ATOM 29 O2' A A 1 -8.417 -11.965 -5.753 1.00 0.00 O +ATOM 30 HO2' A A 1 -8.311 -12.610 -6.460 1.00 0.00 H +ATOM 31 O3' A A 1 -10.074 -11.094 -7.552 1.00 0.00 O +ATOM 32 P A A 2 -11.359 -10.686 -8.433 1.00 0.00 P +ATOM 33 OP1 A A 2 -12.589 -11.150 -7.725 1.00 0.00 O +ATOM 34 OP2 A A 2 -11.238 -11.148 -9.818 1.00 0.00 O +ATOM 35 O5' A A 2 -11.329 -9.074 -8.398 1.00 0.00 O +ATOM 36 C5' A A 2 -11.445 -8.282 -7.231 1.00 0.00 C +ATOM 37 H5' A A 2 -10.677 -8.401 -6.535 1.00 0.00 H +ATOM 38 H5'' A A 2 -12.378 -8.529 -6.692 1.00 0.00 H +ATOM 39 C4' A A 2 -11.554 -6.828 -7.702 1.00 0.00 C +ATOM 40 H4' A A 2 -12.038 -6.798 -8.680 1.00 0.00 H +ATOM 41 O4' A A 2 -12.312 -5.968 -6.837 1.00 0.00 O +ATOM 42 C1' A A 2 -11.870 -4.600 -6.939 1.00 0.00 C +ATOM 43 H1' A A 2 -12.513 -3.901 -7.473 1.00 0.00 H +ATOM 44 N9 A A 2 -11.649 -3.919 -5.576 1.00 0.00 N +ATOM 45 C8 A A 2 -12.552 -3.965 -4.520 1.00 0.00 C +ATOM 46 H8 A A 2 -13.364 -4.643 -4.547 1.00 0.00 H +ATOM 47 N7 A A 2 -12.523 -2.910 -3.725 1.00 0.00 N +ATOM 48 C5 A A 2 -11.307 -2.306 -4.035 1.00 0.00 C +ATOM 49 C6 A A 2 -10.480 -1.312 -3.447 1.00 0.00 C +ATOM 50 N6 A A 2 -10.651 -0.700 -2.321 1.00 0.00 N +ATOM 51 H61 A A 2 -9.995 0.009 -2.007 1.00 0.00 H +ATOM 52 H62 A A 2 -11.447 -1.033 -1.717 1.00 0.00 H +ATOM 53 N1 A A 2 -9.492 -0.798 -4.166 1.00 0.00 N +ATOM 54 C2 A A 2 -9.237 -1.303 -5.345 1.00 0.00 C +ATOM 55 H2 A A 2 -8.390 -0.926 -5.814 1.00 0.00 H +ATOM 56 N3 A A 2 -9.872 -2.269 -5.952 1.00 0.00 N +ATOM 57 C4 A A 2 -10.882 -2.828 -5.242 1.00 0.00 C +ATOM 58 C3' A A 2 -10.227 -6.105 -7.764 1.00 0.00 C +ATOM 59 H3' A A 2 -9.842 -6.263 -6.732 1.00 0.00 H +ATOM 60 C2' A A 2 -10.705 -4.680 -7.894 1.00 0.00 C +ATOM 61 H2' A A 2 -9.885 -3.963 -7.701 1.00 0.00 H +ATOM 62 O2' A A 2 -11.396 -4.322 -9.171 1.00 0.00 O +ATOM 63 HO2' A A 2 -11.693 -3.397 -9.082 1.00 0.00 H +ATOM 64 O3' A A 2 -9.356 -6.604 -8.737 1.00 0.00 O +ATOM 65 P A A 3 -7.758 -6.118 -8.722 1.00 0.00 P +ATOM 66 OP1 A A 3 -7.654 -4.672 -9.080 1.00 0.00 O +ATOM 67 OP2 A A 3 -7.124 -7.105 -9.579 1.00 0.00 O +ATOM 68 O5' A A 3 -7.226 -6.394 -7.175 1.00 0.00 O +ATOM 69 C5' A A 3 -7.463 -5.440 -6.101 1.00 0.00 C +ATOM 70 H5' A A 3 -8.460 -4.992 -6.174 1.00 0.00 H +ATOM 71 H5'' A A 3 -6.822 -4.586 -6.261 1.00 0.00 H +ATOM 72 C4' A A 3 -7.306 -6.107 -4.740 1.00 0.00 C +ATOM 73 H4' A A 3 -7.453 -7.172 -4.765 1.00 0.00 H +ATOM 74 O4' A A 3 -5.952 -5.838 -4.306 1.00 0.00 O +ATOM 75 C1' A A 3 -5.851 -5.999 -2.920 1.00 0.00 C +ATOM 76 H1' A A 3 -5.297 -6.934 -2.742 1.00 0.00 H +ATOM 77 N9 A A 3 -5.130 -4.955 -2.200 1.00 0.00 N +ATOM 78 C8 A A 3 -3.834 -5.058 -1.742 1.00 0.00 C +ATOM 79 H8 A A 3 -3.248 -5.954 -1.949 1.00 0.00 H +ATOM 80 N7 A A 3 -3.329 -4.079 -1.059 1.00 0.00 N +ATOM 81 C5 A A 3 -4.399 -3.183 -1.211 1.00 0.00 C +ATOM 82 C6 A A 3 -4.587 -1.896 -0.677 1.00 0.00 C +ATOM 83 N6 A A 3 -3.674 -1.176 0.012 1.00 0.00 N +ATOM 84 H61 A A 3 -3.949 -0.345 0.494 1.00 0.00 H +ATOM 85 H62 A A 3 -2.788 -1.605 0.155 1.00 0.00 H +ATOM 86 N1 A A 3 -5.691 -1.195 -0.926 1.00 0.00 N +ATOM 87 C2 A A 3 -6.628 -1.772 -1.637 1.00 0.00 C +ATOM 88 H2 A A 3 -7.506 -1.151 -1.792 1.00 0.00 H +ATOM 89 N3 A A 3 -6.635 -2.980 -2.149 1.00 0.00 N +ATOM 90 C4 A A 3 -5.467 -3.663 -1.877 1.00 0.00 C +ATOM 91 C3' A A 3 -8.107 -5.679 -3.508 1.00 0.00 C +ATOM 92 H3' A A 3 -8.068 -4.634 -3.475 1.00 0.00 H +ATOM 93 C2' A A 3 -7.245 -6.258 -2.370 1.00 0.00 C +ATOM 94 H2' A A 3 -7.436 -5.815 -1.406 1.00 0.00 H +ATOM 95 O2' A A 3 -7.328 -7.710 -2.222 1.00 0.00 O +ATOM 96 HO2' A A 3 -6.609 -8.074 -2.704 1.00 0.00 H +ATOM 97 O3' A A 3 -9.491 -6.052 -3.547 1.00 0.00 O +ATOM 98 P C A 4 -10.572 -5.967 -2.254 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.134 -6.821 -1.181 1.00 0.00 O +ATOM 100 OP2 C A 4 -11.899 -6.235 -2.828 1.00 0.00 O +ATOM 101 O5' C A 4 -10.591 -4.426 -1.736 1.00 0.00 O +ATOM 102 C5' C A 4 -9.660 -3.852 -0.823 1.00 0.00 C +ATOM 103 H5' C A 4 -9.450 -2.803 -1.097 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.717 -4.399 -0.972 1.00 0.00 H +ATOM 105 C4' C A 4 -9.997 -3.983 0.659 1.00 0.00 C +ATOM 106 H4' C A 4 -10.647 -4.825 0.825 1.00 0.00 H +ATOM 107 O4' C A 4 -8.806 -4.293 1.383 1.00 0.00 O +ATOM 108 C1' C A 4 -8.841 -3.914 2.730 1.00 0.00 C +ATOM 109 H1' C A 4 -9.335 -4.728 3.210 1.00 0.00 H +ATOM 110 N1 C A 4 -7.510 -3.539 3.281 1.00 0.00 N +ATOM 111 C6 C A 4 -6.589 -2.878 2.456 1.00 0.00 C +ATOM 112 H6 C A 4 -6.933 -2.489 1.459 1.00 0.00 H +ATOM 113 C5 C A 4 -5.310 -2.700 2.896 1.00 0.00 C +ATOM 114 H5 C A 4 -4.590 -2.285 2.273 1.00 0.00 H +ATOM 115 C4 C A 4 -5.017 -3.246 4.177 1.00 0.00 C +ATOM 116 N4 C A 4 -3.788 -3.222 4.564 1.00 0.00 N +ATOM 117 H41 C A 4 -3.573 -3.609 5.434 1.00 0.00 H +ATOM 118 H42 C A 4 -3.077 -2.905 3.980 1.00 0.00 H +ATOM 119 N3 C A 4 -5.904 -3.719 5.030 1.00 0.00 N +ATOM 120 C2 C A 4 -7.177 -3.902 4.559 1.00 0.00 C +ATOM 121 O2 C A 4 -7.953 -4.450 5.308 1.00 0.00 O +ATOM 122 C3' C A 4 -10.534 -2.706 1.396 1.00 0.00 C +ATOM 123 H3' C A 4 -10.205 -1.776 0.858 1.00 0.00 H +ATOM 124 C2' C A 4 -9.801 -2.697 2.784 1.00 0.00 C +ATOM 125 H2' C A 4 -9.199 -1.748 2.815 1.00 0.00 H +ATOM 126 O2' C A 4 -10.647 -2.686 3.891 1.00 0.00 O +ATOM 127 HO2' C A 4 -10.134 -2.422 4.625 1.00 0.00 H +ATOM 128 O3' C A 4 -11.948 -2.677 1.551 1.00 0.00 O +ATOM 129 P G A 5 -12.872 -1.402 1.192 1.00 0.00 P +ATOM 130 OP1 G A 5 -14.309 -1.707 1.482 1.00 0.00 O +ATOM 131 OP2 G A 5 -12.476 -1.001 -0.175 1.00 0.00 O +ATOM 132 O5' G A 5 -12.614 -0.102 2.128 1.00 0.00 O +ATOM 133 C5' G A 5 -11.358 0.488 2.334 1.00 0.00 C +ATOM 134 H5' G A 5 -10.732 -0.357 2.631 1.00 0.00 H +ATOM 135 H5'' G A 5 -11.401 1.099 3.174 1.00 0.00 H +ATOM 136 C4' G A 5 -10.676 1.276 1.226 1.00 0.00 C +ATOM 137 H4' G A 5 -11.280 1.216 0.351 1.00 0.00 H +ATOM 138 O4' G A 5 -9.360 0.706 1.066 1.00 0.00 O +ATOM 139 C1' G A 5 -8.481 1.220 2.058 1.00 0.00 C +ATOM 140 H1' G A 5 -8.553 0.554 2.909 1.00 0.00 H +ATOM 141 N9 G A 5 -7.059 1.352 1.560 1.00 0.00 N +ATOM 142 C8 G A 5 -5.929 0.948 2.215 1.00 0.00 C +ATOM 143 H8 G A 5 -5.977 0.359 3.151 1.00 0.00 H +ATOM 144 N7 G A 5 -4.770 1.306 1.644 1.00 0.00 N +ATOM 145 C5 G A 5 -5.252 2.028 0.538 1.00 0.00 C +ATOM 146 C6 G A 5 -4.520 2.804 -0.414 1.00 0.00 C +ATOM 147 O6 G A 5 -3.337 2.896 -0.602 1.00 0.00 O +ATOM 148 N1 G A 5 -5.352 3.546 -1.222 1.00 0.00 N +ATOM 149 H1 G A 5 -4.887 4.274 -1.729 1.00 0.00 H +ATOM 150 C2 G A 5 -6.714 3.631 -1.145 1.00 0.00 C +ATOM 151 N2 G A 5 -7.310 4.556 -1.793 1.00 0.00 N +ATOM 152 H21 G A 5 -8.282 4.723 -1.425 1.00 0.00 H +ATOM 153 H22 G A 5 -6.775 5.301 -2.216 1.00 0.00 H +ATOM 154 N3 G A 5 -7.409 2.858 -0.328 1.00 0.00 N +ATOM 155 C4 G A 5 -6.619 2.089 0.520 1.00 0.00 C +ATOM 156 C3' G A 5 -10.221 2.710 1.456 1.00 0.00 C +ATOM 157 H3' G A 5 -9.679 3.003 0.515 1.00 0.00 H +ATOM 158 C2' G A 5 -9.057 2.572 2.480 1.00 0.00 C +ATOM 159 H2' G A 5 -8.290 3.368 2.313 1.00 0.00 H +ATOM 160 O2' G A 5 -9.414 2.348 3.884 1.00 0.00 O +ATOM 161 HO2' G A 5 -8.753 1.741 4.189 1.00 0.00 H +ATOM 162 O3' G A 5 -11.208 3.766 1.595 1.00 0.00 O +ATOM 163 P U A 6 -10.782 5.308 1.331 1.00 0.00 P +ATOM 164 OP1 U A 6 -11.969 6.144 1.590 1.00 0.00 O +ATOM 165 OP2 U A 6 -10.078 5.458 0.028 1.00 0.00 O +ATOM 166 O5' U A 6 -9.816 5.721 2.504 1.00 0.00 O +ATOM 167 C5' U A 6 -8.924 6.816 2.416 1.00 0.00 C +ATOM 168 H5' U A 6 -9.396 7.783 2.332 1.00 0.00 H +ATOM 169 H5'' U A 6 -8.191 6.801 1.565 1.00 0.00 H +ATOM 170 C4' U A 6 -8.174 6.913 3.732 1.00 0.00 C +ATOM 171 H4' U A 6 -8.943 6.684 4.549 1.00 0.00 H +ATOM 172 O4' U A 6 -7.193 5.887 3.801 1.00 0.00 O +ATOM 173 C1' U A 6 -6.341 6.161 4.887 1.00 0.00 C +ATOM 174 H1' U A 6 -6.582 5.567 5.723 1.00 0.00 H +ATOM 175 N1 U A 6 -4.929 5.739 4.456 1.00 0.00 N +ATOM 176 C6 U A 6 -4.768 4.699 3.572 1.00 0.00 C +ATOM 177 H6 U A 6 -5.667 4.351 3.096 1.00 0.00 H +ATOM 178 C5 U A 6 -3.558 4.177 3.207 1.00 0.00 C +ATOM 179 H5 U A 6 -3.525 3.354 2.525 1.00 0.00 H +ATOM 180 C4 U A 6 -2.365 4.725 3.781 1.00 0.00 C +ATOM 181 O4 U A 6 -1.243 4.485 3.394 1.00 0.00 O +ATOM 182 N3 U A 6 -2.631 5.621 4.790 1.00 0.00 N +ATOM 183 H3 U A 6 -1.853 5.823 5.388 1.00 0.00 H +ATOM 184 C2 U A 6 -3.831 6.130 5.171 1.00 0.00 C +ATOM 185 O2 U A 6 -3.830 6.889 6.117 1.00 0.00 O +ATOM 186 C3' U A 6 -7.412 8.194 4.048 1.00 0.00 C +ATOM 187 H3' U A 6 -6.662 8.355 3.303 1.00 0.00 H +ATOM 188 C2' U A 6 -6.618 7.615 5.286 1.00 0.00 C +ATOM 189 H2' U A 6 -5.725 8.155 5.487 1.00 0.00 H +ATOM 190 O2' U A 6 -7.430 7.669 6.477 1.00 0.00 O +ATOM 191 HO2' U A 6 -7.023 7.161 7.222 1.00 0.00 H +ATOM 192 O3' U A 6 -8.233 9.357 4.192 1.00 0.00 O +ATOM 193 P A A 7 -7.658 10.863 4.540 1.00 0.00 P +ATOM 194 OP1 A A 7 -6.249 10.796 5.057 1.00 0.00 O +ATOM 195 OP2 A A 7 -8.663 11.534 5.354 1.00 0.00 O +ATOM 196 O5' A A 7 -7.697 11.605 3.115 1.00 0.00 O +ATOM 197 C5' A A 7 -6.694 11.505 2.095 1.00 0.00 C +ATOM 198 H5' A A 7 -7.268 11.691 1.190 1.00 0.00 H +ATOM 199 H5'' A A 7 -6.297 10.489 2.192 1.00 0.00 H +ATOM 200 C4' A A 7 -5.574 12.557 2.140 1.00 0.00 C +ATOM 201 H4' A A 7 -5.975 13.416 2.591 1.00 0.00 H +ATOM 202 O4' A A 7 -4.487 12.070 3.000 1.00 0.00 O +ATOM 203 C1' A A 7 -3.377 11.681 2.235 1.00 0.00 C +ATOM 204 H1' A A 7 -2.486 11.875 2.821 1.00 0.00 H +ATOM 205 N9 A A 7 -3.550 10.237 1.961 1.00 0.00 N +ATOM 206 C8 A A 7 -4.049 9.321 2.837 1.00 0.00 C +ATOM 207 H8 A A 7 -4.629 9.603 3.720 1.00 0.00 H +ATOM 208 N7 A A 7 -3.890 8.023 2.492 1.00 0.00 N +ATOM 209 C5 A A 7 -3.046 8.202 1.365 1.00 0.00 C +ATOM 210 C6 A A 7 -2.450 7.281 0.437 1.00 0.00 C +ATOM 211 N6 A A 7 -2.559 5.938 0.580 1.00 0.00 N +ATOM 212 H61 A A 7 -1.946 5.401 -0.036 1.00 0.00 H +ATOM 213 H62 A A 7 -2.930 5.577 1.394 1.00 0.00 H +ATOM 214 N1 A A 7 -1.964 7.697 -0.716 1.00 0.00 N +ATOM 215 C2 A A 7 -1.906 9.015 -0.975 1.00 0.00 C +ATOM 216 H2 A A 7 -1.503 9.326 -1.927 1.00 0.00 H +ATOM 217 N3 A A 7 -2.301 9.967 -0.164 1.00 0.00 N +ATOM 218 C4 A A 7 -2.963 9.515 0.966 1.00 0.00 C +ATOM 219 C3' A A 7 -4.966 12.914 0.811 1.00 0.00 C +ATOM 220 H3' A A 7 -5.298 12.197 0.049 1.00 0.00 H +ATOM 221 C2' A A 7 -3.470 12.674 1.050 1.00 0.00 C +ATOM 222 H2' A A 7 -2.959 12.288 0.152 1.00 0.00 H +ATOM 223 O2' A A 7 -2.806 13.858 1.442 1.00 0.00 O +ATOM 224 HO2' A A 7 -3.036 13.988 2.386 1.00 0.00 H +ATOM 225 O3' A A 7 -5.234 14.293 0.429 1.00 0.00 O +ATOM 226 P A A 8 -5.802 14.784 -1.009 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.986 16.247 -0.914 1.00 0.00 O +ATOM 228 OP2 A A 8 -6.992 14.026 -1.424 1.00 0.00 O +ATOM 229 O5' A A 8 -4.673 14.546 -2.163 1.00 0.00 O +ATOM 230 C5' A A 8 -4.321 13.296 -2.544 1.00 0.00 C +ATOM 231 H5' A A 8 -3.301 13.164 -2.242 1.00 0.00 H +ATOM 232 H5'' A A 8 -4.990 12.574 -2.121 1.00 0.00 H +ATOM 233 C4' A A 8 -4.394 13.023 -4.070 1.00 0.00 C +ATOM 234 H4' A A 8 -3.532 13.531 -4.551 1.00 0.00 H +ATOM 235 O4' A A 8 -4.469 11.629 -4.352 1.00 0.00 O +ATOM 236 C1' A A 8 -5.703 11.097 -4.461 1.00 0.00 C +ATOM 237 H1' A A 8 -5.787 10.377 -5.356 1.00 0.00 H +ATOM 238 N9 A A 8 -5.921 10.259 -3.222 1.00 0.00 N +ATOM 239 C8 A A 8 -6.470 10.566 -1.986 1.00 0.00 C +ATOM 240 H8 A A 8 -6.851 11.552 -1.778 1.00 0.00 H +ATOM 241 N7 A A 8 -6.306 9.718 -1.041 1.00 0.00 N +ATOM 242 C5 A A 8 -5.731 8.656 -1.783 1.00 0.00 C +ATOM 243 C6 A A 8 -5.321 7.378 -1.447 1.00 0.00 C +ATOM 244 N6 A A 8 -5.423 6.929 -0.259 1.00 0.00 N +ATOM 245 H61 A A 8 -5.039 6.004 -0.159 1.00 0.00 H +ATOM 246 H62 A A 8 -5.861 7.415 0.513 1.00 0.00 H +ATOM 247 N1 A A 8 -4.919 6.474 -2.312 1.00 0.00 N +ATOM 248 C2 A A 8 -4.716 6.927 -3.533 1.00 0.00 C +ATOM 249 H2 A A 8 -4.412 6.156 -4.274 1.00 0.00 H +ATOM 250 N3 A A 8 -5.040 8.102 -4.089 1.00 0.00 N +ATOM 251 C4 A A 8 -5.494 8.960 -3.090 1.00 0.00 C +ATOM 252 C3' A A 8 -5.688 13.508 -4.701 1.00 0.00 C +ATOM 253 H3' A A 8 -6.239 14.276 -4.147 1.00 0.00 H +ATOM 254 C2' A A 8 -6.654 12.308 -4.711 1.00 0.00 C +ATOM 255 H2' A A 8 -7.363 12.427 -3.926 1.00 0.00 H +ATOM 256 O2' A A 8 -7.447 11.942 -5.869 1.00 0.00 O +ATOM 257 HO2' A A 8 -7.517 10.966 -5.818 1.00 0.00 H +ATOM 258 O3' A A 8 -5.470 14.088 -6.017 1.00 0.00 O +ATOM 259 HO3' A A 8 -4.905 13.451 -6.428 1.00 0.00 H TER 260 A A 8 -ATOM 261 HO5' A B 1 3.386 5.937 7.772 1.00 0.00 H -ATOM 262 O5' A B 1 3.380 6.751 7.380 1.00 0.00 O -ATOM 263 C5' A B 1 2.262 7.091 6.588 1.00 0.00 C -ATOM 264 H5' A B 1 2.024 6.439 5.779 1.00 0.00 H -ATOM 265 H5'' A B 1 2.283 8.126 6.282 1.00 0.00 H -ATOM 266 C4' A B 1 0.851 7.126 7.280 1.00 0.00 C -ATOM 267 H4' A B 1 0.163 7.710 6.694 1.00 0.00 H -ATOM 268 O4' A B 1 0.178 5.773 7.088 1.00 0.00 O -ATOM 269 C1' A B 1 0.666 4.990 8.197 1.00 0.00 C -ATOM 270 H1' A B 1 -0.260 4.693 8.544 1.00 0.00 H -ATOM 271 N9 A B 1 1.307 3.672 7.804 1.00 0.00 N -ATOM 272 C8 A B 1 2.547 3.146 8.143 1.00 0.00 C -ATOM 273 H8 A B 1 3.210 3.678 8.782 1.00 0.00 H -ATOM 274 N7 A B 1 2.786 2.016 7.579 1.00 0.00 N -ATOM 275 C5 A B 1 1.780 1.798 6.674 1.00 0.00 C -ATOM 276 C6 A B 1 1.420 0.788 5.829 1.00 0.00 C -ATOM 277 N6 A B 1 2.266 -0.182 5.376 1.00 0.00 N -ATOM 278 H61 A B 1 1.806 -0.946 4.679 1.00 0.00 H -ATOM 279 H62 A B 1 2.794 -0.471 6.163 1.00 0.00 H -ATOM 280 N1 A B 1 0.330 0.848 5.124 1.00 0.00 N -ATOM 281 C2 A B 1 -0.471 1.772 5.320 1.00 0.00 C -ATOM 282 H2 A B 1 -1.082 1.690 4.457 1.00 0.00 H -ATOM 283 N3 A B 1 -0.336 2.820 6.095 1.00 0.00 N -ATOM 284 C4 A B 1 0.789 2.812 6.843 1.00 0.00 C -ATOM 285 C3' A B 1 0.993 7.351 8.821 1.00 0.00 C -ATOM 286 H3' A B 1 1.774 8.031 9.068 1.00 0.00 H -ATOM 287 C2' A B 1 1.276 5.899 9.254 1.00 0.00 C -ATOM 288 H2' A B 1 2.372 5.773 9.104 1.00 0.00 H -ATOM 289 O2' A B 1 0.795 5.575 10.647 1.00 0.00 O -ATOM 290 HO2' A B 1 1.187 4.786 10.783 1.00 0.00 H -ATOM 291 O3' A B 1 -0.281 7.820 9.206 1.00 0.00 O -ATOM 292 P A B 2 -0.682 9.397 9.308 1.00 0.00 P -ATOM 293 OP1 A B 2 0.574 10.091 9.602 1.00 0.00 O -ATOM 294 OP2 A B 2 -1.788 9.558 10.286 1.00 0.00 O -ATOM 295 O5' A B 2 -1.216 9.697 7.832 1.00 0.00 O -ATOM 296 C5' A B 2 -0.360 10.357 6.869 1.00 0.00 C -ATOM 297 H5' A B 2 0.582 9.639 6.755 1.00 0.00 H -ATOM 298 H5'' A B 2 -0.117 11.428 7.244 1.00 0.00 H -ATOM 299 C4' A B 2 -1.163 10.577 5.586 1.00 0.00 C -ATOM 300 H4' A B 2 -0.391 10.954 4.971 1.00 0.00 H -ATOM 301 O4' A B 2 -1.549 9.378 4.896 1.00 0.00 O -ATOM 302 C1' A B 2 -3.008 9.341 4.843 1.00 0.00 C -ATOM 303 H1' A B 2 -3.383 9.725 3.803 1.00 0.00 H -ATOM 304 N9 A B 2 -3.443 7.893 4.999 1.00 0.00 N -ATOM 305 C8 A B 2 -2.876 6.963 5.759 1.00 0.00 C -ATOM 306 H8 A B 2 -2.085 7.102 6.591 1.00 0.00 H -ATOM 307 N7 A B 2 -3.220 5.707 5.487 1.00 0.00 N -ATOM 308 C5 A B 2 -4.223 5.876 4.565 1.00 0.00 C -ATOM 309 C6 A B 2 -5.129 5.082 3.856 1.00 0.00 C -ATOM 310 N6 A B 2 -5.343 3.794 4.138 1.00 0.00 N -ATOM 311 H61 A B 2 -5.806 3.385 3.328 1.00 0.00 H -ATOM 312 H62 A B 2 -4.701 3.407 4.742 1.00 0.00 H -ATOM 313 N1 A B 2 -5.941 5.562 2.833 1.00 0.00 N -ATOM 314 C2 A B 2 -5.858 6.826 2.660 1.00 0.00 C -ATOM 315 H2 A B 2 -6.462 7.191 1.909 1.00 0.00 H -ATOM 316 N3 A B 2 -5.163 7.709 3.291 1.00 0.00 N -ATOM 317 C4 A B 2 -4.275 7.174 4.126 1.00 0.00 C -ATOM 318 C3' A B 2 -2.366 11.463 5.739 1.00 0.00 C -ATOM 319 H3' A B 2 -2.255 11.916 6.713 1.00 0.00 H -ATOM 320 C2' A B 2 -3.440 10.378 5.875 1.00 0.00 C -ATOM 321 H2' A B 2 -3.454 9.918 6.810 1.00 0.00 H -ATOM 322 O2' A B 2 -4.817 10.925 5.662 1.00 0.00 O -ATOM 323 HO2' A B 2 -5.027 10.924 4.658 1.00 0.00 H -ATOM 324 O3' A B 2 -2.645 12.332 4.648 1.00 0.00 O -ATOM 325 P A B 3 -1.691 13.442 4.100 1.00 0.00 P -ATOM 326 OP1 A B 3 -0.573 13.751 5.013 1.00 0.00 O -ATOM 327 OP2 A B 3 -2.504 14.628 3.637 1.00 0.00 O -ATOM 328 O5' A B 3 -0.992 12.803 2.833 1.00 0.00 O -ATOM 329 C5' A B 3 -1.805 12.018 1.891 1.00 0.00 C -ATOM 330 H5' A B 3 -2.685 12.732 1.771 1.00 0.00 H -ATOM 331 H5'' A B 3 -2.267 11.278 2.602 1.00 0.00 H -ATOM 332 C4' A B 3 -1.129 11.581 0.631 1.00 0.00 C -ATOM 333 H4' A B 3 -0.634 12.450 0.300 1.00 0.00 H -ATOM 334 O4' A B 3 -0.082 10.560 0.858 1.00 0.00 O -ATOM 335 C1' A B 3 -0.333 9.354 -0.037 1.00 0.00 C -ATOM 336 H1' A B 3 0.706 9.018 -0.405 1.00 0.00 H -ATOM 337 N9 A B 3 -0.783 8.160 0.705 1.00 0.00 N -ATOM 338 C8 A B 3 -2.073 7.744 0.921 1.00 0.00 C -ATOM 339 H8 A B 3 -3.078 7.996 0.384 1.00 0.00 H -ATOM 340 N7 A B 3 -2.207 6.850 1.880 1.00 0.00 N -ATOM 341 C5 A B 3 -0.811 6.648 2.216 1.00 0.00 C -ATOM 342 C6 A B 3 -0.182 5.763 3.155 1.00 0.00 C -ATOM 343 N6 A B 3 -0.721 5.012 4.029 1.00 0.00 N -ATOM 344 H61 A B 3 -0.099 4.687 4.708 1.00 0.00 H -ATOM 345 H62 A B 3 -1.824 4.984 4.128 1.00 0.00 H -ATOM 346 N1 A B 3 1.203 5.730 3.136 1.00 0.00 N -ATOM 347 C2 A B 3 1.911 6.399 2.245 1.00 0.00 C -ATOM 348 H2 A B 3 3.006 6.434 2.235 1.00 0.00 H -ATOM 349 N3 A B 3 1.500 7.320 1.497 1.00 0.00 N -ATOM 350 C4 A B 3 0.072 7.396 1.486 1.00 0.00 C -ATOM 351 C3' A B 3 -2.110 10.849 -0.286 1.00 0.00 C -ATOM 352 H3' A B 3 -2.558 10.137 0.419 1.00 0.00 H -ATOM 353 C2' A B 3 -1.263 9.957 -1.078 1.00 0.00 C -ATOM 354 H2' A B 3 -1.788 9.072 -1.537 1.00 0.00 H -ATOM 355 O2' A B 3 -0.416 10.747 -1.937 1.00 0.00 O -ATOM 356 HO2' A B 3 -0.833 11.605 -1.985 1.00 0.00 H -ATOM 357 O3' A B 3 -3.056 11.688 -0.899 1.00 0.00 O -ATOM 358 HO3' A B 3 -3.454 11.290 -1.738 1.00 0.00 H +ATOM 261 HO5' A B 1 0.153 -10.132 12.563 1.00 0.00 H +ATOM 262 O5' A B 1 0.844 -9.659 13.055 1.00 0.00 O +ATOM 263 C5' A B 1 0.696 -8.265 12.797 1.00 0.00 C +ATOM 264 H5' A B 1 1.694 -7.815 12.711 1.00 0.00 H +ATOM 265 H5'' A B 1 0.236 -7.783 13.670 1.00 0.00 H +ATOM 266 C4' A B 1 -0.207 -7.854 11.565 1.00 0.00 C +ATOM 267 H4' A B 1 -0.619 -6.863 11.663 1.00 0.00 H +ATOM 268 O4' A B 1 0.390 -7.801 10.258 1.00 0.00 O +ATOM 269 C1' A B 1 -0.588 -8.086 9.330 1.00 0.00 C +ATOM 270 H1' A B 1 -1.377 -7.368 9.393 1.00 0.00 H +ATOM 271 N9 A B 1 -0.048 -7.980 7.943 1.00 0.00 N +ATOM 272 C8 A B 1 -0.381 -7.005 7.027 1.00 0.00 C +ATOM 273 H8 A B 1 -1.255 -6.388 7.148 1.00 0.00 H +ATOM 274 N7 A B 1 0.350 -7.061 5.900 1.00 0.00 N +ATOM 275 C5 A B 1 1.268 -8.028 6.201 1.00 0.00 C +ATOM 276 C6 A B 1 2.532 -8.401 5.620 1.00 0.00 C +ATOM 277 N6 A B 1 3.091 -7.799 4.563 1.00 0.00 N +ATOM 278 H61 A B 1 4.051 -8.056 4.318 1.00 0.00 H +ATOM 279 H62 A B 1 2.702 -6.853 4.340 1.00 0.00 H +ATOM 280 N1 A B 1 3.294 -9.375 6.134 1.00 0.00 N +ATOM 281 C2 A B 1 2.888 -9.963 7.240 1.00 0.00 C +ATOM 282 H2 A B 1 3.544 -10.760 7.527 1.00 0.00 H +ATOM 283 N3 A B 1 1.752 -9.758 7.904 1.00 0.00 N +ATOM 284 C4 A B 1 1.028 -8.695 7.368 1.00 0.00 C +ATOM 285 C3' A B 1 -1.401 -8.799 11.361 1.00 0.00 C +ATOM 286 H3' A B 1 -1.541 -9.621 12.060 1.00 0.00 H +ATOM 287 C2' A B 1 -1.095 -9.330 9.927 1.00 0.00 C +ATOM 288 H2' A B 1 -0.299 -10.082 9.982 1.00 0.00 H +ATOM 289 O2' A B 1 -2.232 -9.903 9.244 1.00 0.00 O +ATOM 290 HO2' A B 1 -2.969 -9.286 9.287 1.00 0.00 H +ATOM 291 O3' A B 1 -2.607 -8.056 11.368 1.00 0.00 O +ATOM 292 P A B 2 -3.290 -7.226 12.529 1.00 0.00 P +ATOM 293 OP1 A B 2 -2.289 -6.678 13.551 1.00 0.00 O +ATOM 294 OP2 A B 2 -4.462 -7.984 12.971 1.00 0.00 O +ATOM 295 O5' A B 2 -3.866 -5.941 11.637 1.00 0.00 O +ATOM 296 C5' A B 2 -2.992 -4.913 11.139 1.00 0.00 C +ATOM 297 H5' A B 2 -1.976 -5.210 11.318 1.00 0.00 H +ATOM 298 H5'' A B 2 -3.226 -4.014 11.654 1.00 0.00 H +ATOM 299 C4' A B 2 -3.100 -4.602 9.637 1.00 0.00 C +ATOM 300 H4' A B 2 -3.219 -5.541 9.071 1.00 0.00 H +ATOM 301 O4' A B 2 -4.185 -3.714 9.388 1.00 0.00 O +ATOM 302 C1' A B 2 -3.939 -3.034 8.155 1.00 0.00 C +ATOM 303 H1' A B 2 -4.501 -3.562 7.447 1.00 0.00 H +ATOM 304 N9 A B 2 -4.183 -1.571 8.001 1.00 0.00 N +ATOM 305 C8 A B 2 -5.005 -1.018 7.057 1.00 0.00 C +ATOM 306 H8 A B 2 -5.892 -1.497 6.606 1.00 0.00 H +ATOM 307 N7 A B 2 -4.649 0.189 6.590 1.00 0.00 N +ATOM 308 C5 A B 2 -3.555 0.392 7.432 1.00 0.00 C +ATOM 309 C6 A B 2 -2.590 1.376 7.403 1.00 0.00 C +ATOM 310 N6 A B 2 -2.496 2.400 6.547 1.00 0.00 N +ATOM 311 H61 A B 2 -1.640 3.038 6.489 1.00 0.00 H +ATOM 312 H62 A B 2 -2.983 2.299 5.709 1.00 0.00 H +ATOM 313 N1 A B 2 -1.615 1.378 8.295 1.00 0.00 N +ATOM 314 C2 A B 2 -1.624 0.424 9.189 1.00 0.00 C +ATOM 315 H2 A B 2 -0.743 0.437 9.829 1.00 0.00 H +ATOM 316 N3 A B 2 -2.440 -0.580 9.368 1.00 0.00 N +ATOM 317 C4 A B 2 -3.314 -0.617 8.328 1.00 0.00 C +ATOM 318 C3' A B 2 -1.907 -3.880 9.021 1.00 0.00 C +ATOM 319 H3' A B 2 -1.741 -3.005 9.586 1.00 0.00 H +ATOM 320 C2' A B 2 -2.523 -3.444 7.753 1.00 0.00 C +ATOM 321 H2' A B 2 -1.997 -2.647 7.319 1.00 0.00 H +ATOM 322 O2' A B 2 -2.653 -4.521 6.838 1.00 0.00 O +ATOM 323 HO2' A B 2 -3.080 -4.173 6.052 1.00 0.00 H +ATOM 324 O3' A B 2 -0.708 -4.653 8.963 1.00 0.00 O +ATOM 325 P A B 3 0.804 -3.970 8.882 1.00 0.00 P +ATOM 326 OP1 A B 3 1.660 -4.730 9.818 1.00 0.00 O +ATOM 327 OP2 A B 3 0.703 -2.522 9.157 1.00 0.00 O +ATOM 328 O5' A B 3 1.247 -4.243 7.408 1.00 0.00 O +ATOM 329 C5' A B 3 0.674 -3.440 6.404 1.00 0.00 C +ATOM 330 H5' A B 3 0.852 -2.404 6.539 1.00 0.00 H +ATOM 331 H5'' A B 3 -0.392 -3.652 6.463 1.00 0.00 H +ATOM 332 C4' A B 3 1.075 -3.804 4.919 1.00 0.00 C +ATOM 333 H4' A B 3 0.575 -4.743 4.605 1.00 0.00 H +ATOM 334 O4' A B 3 0.520 -2.815 4.070 1.00 0.00 O +ATOM 335 C1' A B 3 1.631 -2.275 3.304 1.00 0.00 C +ATOM 336 H1' A B 3 1.869 -2.761 2.347 1.00 0.00 H +ATOM 337 N9 A B 3 1.298 -0.844 3.016 1.00 0.00 N +ATOM 338 C8 A B 3 1.633 0.306 3.671 1.00 0.00 C +ATOM 339 H8 A B 3 2.331 0.325 4.432 1.00 0.00 H +ATOM 340 N7 A B 3 0.926 1.402 3.309 1.00 0.00 N +ATOM 341 C5 A B 3 0.188 0.916 2.216 1.00 0.00 C +ATOM 342 C6 A B 3 -0.782 1.429 1.338 1.00 0.00 C +ATOM 343 N6 A B 3 -1.230 2.650 1.277 1.00 0.00 N +ATOM 344 H61 A B 3 -1.893 2.843 0.540 1.00 0.00 H +ATOM 345 H62 A B 3 -0.996 3.352 1.921 1.00 0.00 H +ATOM 346 N1 A B 3 -1.292 0.744 0.335 1.00 0.00 N +ATOM 347 C2 A B 3 -0.955 -0.497 0.198 1.00 0.00 C +ATOM 348 H2 A B 3 -1.232 -1.135 -0.638 1.00 0.00 H +ATOM 349 N3 A B 3 -0.164 -1.199 1.062 1.00 0.00 N +ATOM 350 C4 A B 3 0.409 -0.444 2.062 1.00 0.00 C +ATOM 351 C3' A B 3 2.592 -3.914 4.741 1.00 0.00 C +ATOM 352 H3' A B 3 3.103 -4.049 5.656 1.00 0.00 H +ATOM 353 C2' A B 3 2.866 -2.462 4.176 1.00 0.00 C +ATOM 354 H2' A B 3 2.797 -1.842 5.046 1.00 0.00 H +ATOM 355 O2' A B 3 4.119 -2.060 3.543 1.00 0.00 O +ATOM 356 HO2' A B 3 4.611 -2.831 3.264 1.00 0.00 H +ATOM 357 O3' A B 3 2.818 -4.940 3.829 1.00 0.00 O +ATOM 358 HO3' A B 3 3.611 -4.677 3.360 1.00 0.00 H TER 359 A B 3 -ATOM 360 HO5' C C 1 4.661 -5.595 -10.906 1.00 0.00 H -ATOM 361 O5' C C 1 4.200 -6.451 -10.758 1.00 0.00 O -ATOM 362 C5' C C 1 2.972 -6.282 -11.490 1.00 0.00 C -ATOM 363 H5' C C 1 2.513 -7.279 -11.507 1.00 0.00 H -ATOM 364 H5'' C C 1 3.376 -6.125 -12.478 1.00 0.00 H -ATOM 365 C4' C C 1 2.081 -5.079 -11.114 1.00 0.00 C -ATOM 366 H4' C C 1 1.152 -5.031 -11.690 1.00 0.00 H -ATOM 367 O4' C C 1 1.571 -5.325 -9.808 1.00 0.00 O -ATOM 368 C1' C C 1 1.061 -4.073 -9.378 1.00 0.00 C -ATOM 369 H1' C C 1 0.258 -3.848 -10.081 1.00 0.00 H -ATOM 370 N1 C C 1 0.431 -4.102 -7.969 1.00 0.00 N -ATOM 371 C6 C C 1 0.979 -3.179 -6.963 1.00 0.00 C -ATOM 372 H6 C C 1 1.883 -2.568 -7.012 1.00 0.00 H -ATOM 373 C5 C C 1 0.338 -3.189 -5.727 1.00 0.00 C -ATOM 374 H5 C C 1 0.759 -2.419 -4.987 1.00 0.00 H -ATOM 375 C4 C C 1 -0.686 -3.992 -5.482 1.00 0.00 C -ATOM 376 N4 C C 1 -1.286 -3.984 -4.309 1.00 0.00 N -ATOM 377 H41 C C 1 -2.192 -4.523 -4.193 1.00 0.00 H -ATOM 378 H42 C C 1 -1.169 -3.304 -3.651 1.00 0.00 H -ATOM 379 N3 C C 1 -1.258 -4.789 -6.408 1.00 0.00 N -ATOM 380 C2 C C 1 -0.710 -4.824 -7.678 1.00 0.00 C -ATOM 381 O2 C C 1 -1.191 -5.559 -8.521 1.00 0.00 O -ATOM 382 C3' C C 1 2.641 -3.704 -11.139 1.00 0.00 C -ATOM 383 H3' C C 1 3.781 -3.634 -11.206 1.00 0.00 H -ATOM 384 C2' C C 1 2.272 -3.208 -9.676 1.00 0.00 C -ATOM 385 H2' C C 1 3.013 -3.347 -8.911 1.00 0.00 H -ATOM 386 O2' C C 1 2.065 -1.776 -9.644 1.00 0.00 O -ATOM 387 HO2' C C 1 1.437 -1.472 -8.831 1.00 0.00 H -ATOM 388 O3' C C 1 2.076 -2.842 -12.141 1.00 0.00 O -ATOM 389 P C C 2 2.350 -2.948 -13.711 1.00 0.00 P -ATOM 390 OP1 C C 2 1.642 -4.078 -14.290 1.00 0.00 O -ATOM 391 OP2 C C 2 3.791 -2.835 -13.909 1.00 0.00 O -ATOM 392 O5' C C 2 1.680 -1.662 -14.330 1.00 0.00 O -ATOM 393 C5' C C 2 2.227 -0.325 -14.207 1.00 0.00 C -ATOM 394 H5' C C 2 3.041 -0.211 -14.880 1.00 0.00 H -ATOM 395 H5'' C C 2 2.551 -0.155 -13.286 1.00 0.00 H -ATOM 396 C4' C C 2 1.233 0.698 -14.622 1.00 0.00 C -ATOM 397 H4' C C 2 1.078 0.425 -15.625 1.00 0.00 H -ATOM 398 O4' C C 2 -0.007 0.580 -13.802 1.00 0.00 O -ATOM 399 C1' C C 2 -0.446 1.886 -13.436 1.00 0.00 C -ATOM 400 H1' C C 2 -1.533 1.949 -13.713 1.00 0.00 H -ATOM 401 N1 C C 2 -0.386 2.148 -11.968 1.00 0.00 N -ATOM 402 C6 C C 2 0.200 1.189 -11.055 1.00 0.00 C -ATOM 403 H6 C C 2 0.698 0.323 -11.409 1.00 0.00 H -ATOM 404 C5 C C 2 0.233 1.421 -9.724 1.00 0.00 C -ATOM 405 H5 C C 2 0.665 0.690 -9.010 1.00 0.00 H -ATOM 406 C4 C C 2 -0.347 2.595 -9.209 1.00 0.00 C -ATOM 407 N4 C C 2 -0.245 2.976 -8.003 1.00 0.00 N -ATOM 408 H41 C C 2 -0.577 3.918 -7.823 1.00 0.00 H -ATOM 409 H42 C C 2 0.078 2.355 -7.266 1.00 0.00 H -ATOM 410 N3 C C 2 -0.861 3.480 -10.070 1.00 0.00 N -ATOM 411 C2 C C 2 -1.077 3.198 -11.413 1.00 0.00 C -ATOM 412 O2 C C 2 -1.872 3.866 -11.995 1.00 0.00 O -ATOM 413 C3' C C 2 1.679 2.130 -14.475 1.00 0.00 C -ATOM 414 H3' C C 2 2.321 2.264 -13.622 1.00 0.00 H -ATOM 415 C2' C C 2 0.320 2.903 -14.245 1.00 0.00 C -ATOM 416 H2' C C 2 0.411 3.917 -13.658 1.00 0.00 H -ATOM 417 O2' C C 2 -0.536 3.048 -15.390 1.00 0.00 O -ATOM 418 HO2' C C 2 -0.270 2.105 -15.712 1.00 0.00 H -ATOM 419 O3' C C 2 2.289 2.503 -15.705 1.00 0.00 O -ATOM 420 P C C 3 3.482 3.632 -15.689 1.00 0.00 P -ATOM 421 OP1 C C 3 3.253 4.673 -14.634 1.00 0.00 O -ATOM 422 OP2 C C 3 3.628 4.115 -17.111 1.00 0.00 O -ATOM 423 O5' C C 3 4.755 2.855 -15.205 1.00 0.00 O -ATOM 424 C5' C C 3 5.066 2.661 -13.863 1.00 0.00 C -ATOM 425 H5' C C 3 4.924 1.428 -13.642 1.00 0.00 H -ATOM 426 H5'' C C 3 4.467 3.329 -13.331 1.00 0.00 H -ATOM 427 C4' C C 3 6.453 3.125 -13.443 1.00 0.00 C -ATOM 428 H4' C C 3 6.366 4.193 -13.746 1.00 0.00 H -ATOM 429 O4' C C 3 6.599 3.046 -11.996 1.00 0.00 O -ATOM 430 C1' C C 3 7.866 2.463 -11.713 1.00 0.00 C -ATOM 431 H1' C C 3 8.632 3.306 -11.627 1.00 0.00 H -ATOM 432 N1 C C 3 7.636 1.587 -10.472 1.00 0.00 N -ATOM 433 C6 C C 3 6.540 0.798 -10.356 1.00 0.00 C -ATOM 434 H6 C C 3 5.800 0.833 -11.211 1.00 0.00 H -ATOM 435 C5 C C 3 6.275 0.123 -9.226 1.00 0.00 C -ATOM 436 H5 C C 3 5.385 -0.504 -9.061 1.00 0.00 H -ATOM 437 C4 C C 3 7.253 0.387 -8.143 1.00 0.00 C -ATOM 438 N4 C C 3 6.885 -0.348 -7.057 1.00 0.00 N -ATOM 439 H41 C C 3 7.400 -0.054 -6.206 1.00 0.00 H -ATOM 440 H42 C C 3 6.078 -0.778 -7.020 1.00 0.00 H -ATOM 441 N3 C C 3 8.248 1.072 -8.265 1.00 0.00 N -ATOM 442 C2 C C 3 8.454 1.853 -9.418 1.00 0.00 C -ATOM 443 O2 C C 3 9.440 2.505 -9.494 1.00 0.00 O -ATOM 444 C3' C C 3 7.554 2.346 -14.110 1.00 0.00 C -ATOM 445 H3' C C 3 7.209 1.779 -14.933 1.00 0.00 H -ATOM 446 C2' C C 3 8.165 1.550 -12.950 1.00 0.00 C -ATOM 447 H2' C C 3 7.624 0.532 -12.884 1.00 0.00 H -ATOM 448 O2' C C 3 9.559 1.189 -13.079 1.00 0.00 O -ATOM 449 HO2' C C 3 9.840 0.646 -12.375 1.00 0.00 H -ATOM 450 O3' C C 3 8.433 3.315 -14.719 1.00 0.00 O -ATOM 451 HO3' C C 3 8.737 3.847 -13.956 1.00 0.00 H +ATOM 360 HO5' C C 1 5.231 -1.864 -7.902 1.00 0.00 H +ATOM 361 O5' C C 1 4.607 -2.346 -7.366 1.00 0.00 O +ATOM 362 C5' C C 1 3.406 -1.657 -7.155 1.00 0.00 C +ATOM 363 H5' C C 1 2.568 -2.359 -6.880 1.00 0.00 H +ATOM 364 H5'' C C 1 3.070 -1.184 -8.091 1.00 0.00 H +ATOM 365 C4' C C 1 3.515 -0.518 -6.129 1.00 0.00 C +ATOM 366 H4' C C 1 2.608 0.099 -6.306 1.00 0.00 H +ATOM 367 O4' C C 1 3.539 -1.045 -4.804 1.00 0.00 O +ATOM 368 C1' C C 1 4.053 0.036 -4.026 1.00 0.00 C +ATOM 369 H1' C C 1 3.314 0.772 -3.880 1.00 0.00 H +ATOM 370 N1 C C 1 4.423 -0.482 -2.643 1.00 0.00 N +ATOM 371 C6 C C 1 3.531 -0.279 -1.676 1.00 0.00 C +ATOM 372 H6 C C 1 2.566 0.156 -1.957 1.00 0.00 H +ATOM 373 C5 C C 1 3.823 -0.688 -0.428 1.00 0.00 C +ATOM 374 H5 C C 1 3.048 -0.551 0.333 1.00 0.00 H +ATOM 375 C4 C C 1 5.042 -1.442 -0.202 1.00 0.00 C +ATOM 376 N4 C C 1 5.174 -2.051 0.923 1.00 0.00 N +ATOM 377 H41 C C 1 5.926 -2.729 0.995 1.00 0.00 H +ATOM 378 H42 C C 1 4.520 -1.829 1.726 1.00 0.00 H +ATOM 379 N3 C C 1 5.948 -1.668 -1.115 1.00 0.00 N +ATOM 380 C2 C C 1 5.609 -1.236 -2.361 1.00 0.00 C +ATOM 381 O2 C C 1 6.296 -1.619 -3.327 1.00 0.00 O +ATOM 382 C3' C C 1 4.673 0.488 -6.316 1.00 0.00 C +ATOM 383 H3' C C 1 5.519 0.062 -6.816 1.00 0.00 H +ATOM 384 C2' C C 1 5.093 0.720 -4.844 1.00 0.00 C +ATOM 385 H2' C C 1 6.040 0.242 -4.737 1.00 0.00 H +ATOM 386 O2' C C 1 5.143 2.061 -4.430 1.00 0.00 O +ATOM 387 HO2' C C 1 5.631 2.000 -3.633 1.00 0.00 H +ATOM 388 O3' C C 1 4.288 1.674 -7.022 1.00 0.00 O +ATOM 389 P C C 2 4.077 1.624 -8.628 1.00 0.00 P +ATOM 390 OP1 C C 2 2.718 1.089 -8.832 1.00 0.00 O +ATOM 391 OP2 C C 2 5.181 0.879 -9.164 1.00 0.00 O +ATOM 392 O5' C C 2 4.045 3.099 -9.275 1.00 0.00 O +ATOM 393 C5' C C 2 5.222 3.842 -9.426 1.00 0.00 C +ATOM 394 H5' C C 2 5.919 3.210 -9.958 1.00 0.00 H +ATOM 395 H5'' C C 2 5.726 4.159 -8.514 1.00 0.00 H +ATOM 396 C4' C C 2 4.885 5.013 -10.362 1.00 0.00 C +ATOM 397 H4' C C 2 4.662 4.613 -11.318 1.00 0.00 H +ATOM 398 O4' C C 2 3.657 5.658 -9.970 1.00 0.00 O +ATOM 399 C1' C C 2 3.948 6.793 -9.127 1.00 0.00 C +ATOM 400 H1' C C 2 3.070 7.429 -9.064 1.00 0.00 H +ATOM 401 N1 C C 2 4.256 6.356 -7.722 1.00 0.00 N +ATOM 402 C6 C C 2 3.532 5.319 -7.212 1.00 0.00 C +ATOM 403 H6 C C 2 2.729 4.806 -7.804 1.00 0.00 H +ATOM 404 C5 C C 2 3.918 4.827 -6.009 1.00 0.00 C +ATOM 405 H5 C C 2 3.528 3.932 -5.613 1.00 0.00 H +ATOM 406 C4 C C 2 4.928 5.515 -5.307 1.00 0.00 C +ATOM 407 N4 C C 2 5.352 4.964 -4.230 1.00 0.00 N +ATOM 408 H41 C C 2 6.155 5.466 -3.814 1.00 0.00 H +ATOM 409 H42 C C 2 5.270 3.934 -4.085 1.00 0.00 H +ATOM 410 N3 C C 2 5.505 6.661 -5.659 1.00 0.00 N +ATOM 411 C2 C C 2 5.112 7.156 -6.883 1.00 0.00 C +ATOM 412 O2 C C 2 5.403 8.314 -7.155 1.00 0.00 O +ATOM 413 C3' C C 2 5.937 6.162 -10.342 1.00 0.00 C +ATOM 414 H3' C C 2 6.556 6.031 -9.466 1.00 0.00 H +ATOM 415 C2' C C 2 5.099 7.433 -9.977 1.00 0.00 C +ATOM 416 H2' C C 2 5.709 8.080 -9.413 1.00 0.00 H +ATOM 417 O2' C C 2 4.401 8.314 -10.864 1.00 0.00 O +ATOM 418 HO2' C C 2 3.758 8.778 -10.322 1.00 0.00 H +ATOM 419 O3' C C 2 6.877 6.145 -11.423 1.00 0.00 O +ATOM 420 P C C 3 6.632 6.413 -12.969 1.00 0.00 P +ATOM 421 OP1 C C 3 7.788 5.833 -13.686 1.00 0.00 O +ATOM 422 OP2 C C 3 6.482 7.890 -13.133 1.00 0.00 O +ATOM 423 O5' C C 3 5.299 5.758 -13.611 1.00 0.00 O +ATOM 424 C5' C C 3 4.036 6.384 -13.480 1.00 0.00 C +ATOM 425 H5' C C 3 4.202 7.458 -13.455 1.00 0.00 H +ATOM 426 H5'' C C 3 3.523 6.108 -12.548 1.00 0.00 H +ATOM 427 C4' C C 3 3.187 6.059 -14.714 1.00 0.00 C +ATOM 428 H4' C C 3 3.859 6.268 -15.519 1.00 0.00 H +ATOM 429 O4' C C 3 2.719 4.753 -14.904 1.00 0.00 O +ATOM 430 C1' C C 3 1.362 4.682 -14.599 1.00 0.00 C +ATOM 431 H1' C C 3 0.782 4.337 -15.410 1.00 0.00 H +ATOM 432 N1 C C 3 1.108 3.672 -13.563 1.00 0.00 N +ATOM 433 C6 C C 3 1.611 3.878 -12.303 1.00 0.00 C +ATOM 434 H6 C C 3 2.040 4.840 -12.072 1.00 0.00 H +ATOM 435 C5 C C 3 1.428 3.016 -11.332 1.00 0.00 C +ATOM 436 H5 C C 3 1.810 3.250 -10.371 1.00 0.00 H +ATOM 437 C4 C C 3 0.889 1.751 -11.697 1.00 0.00 C +ATOM 438 N4 C C 3 0.869 0.784 -10.764 1.00 0.00 N +ATOM 439 H41 C C 3 0.360 -0.077 -10.884 1.00 0.00 H +ATOM 440 H42 C C 3 1.351 0.979 -9.891 1.00 0.00 H +ATOM 441 N3 C C 3 0.388 1.481 -12.931 1.00 0.00 N +ATOM 442 C2 C C 3 0.499 2.430 -13.845 1.00 0.00 C +ATOM 443 O2 C C 3 0.123 2.155 -15.008 1.00 0.00 O +ATOM 444 C3' C C 3 2.056 7.041 -14.877 1.00 0.00 C +ATOM 445 H3' C C 3 2.213 7.907 -14.156 1.00 0.00 H +ATOM 446 C2' C C 3 0.905 6.109 -14.401 1.00 0.00 C +ATOM 447 H2' C C 3 0.842 6.183 -13.323 1.00 0.00 H +ATOM 448 O2' C C 3 -0.373 6.309 -15.015 1.00 0.00 O +ATOM 449 HO2' C C 3 -0.326 6.372 -15.967 1.00 0.00 H +ATOM 450 O3' C C 3 1.910 7.491 -16.248 1.00 0.00 O +ATOM 451 HO3' C C 3 1.470 6.796 -16.739 1.00 0.00 H TER 452 C C 3 -ATOM 453 HO5' G D 1 12.575 4.384 5.310 1.00 0.00 H -ATOM 454 O5' G D 1 12.953 5.028 4.758 1.00 0.00 O -ATOM 455 C5' G D 1 12.018 5.712 3.927 1.00 0.00 C -ATOM 456 H5' G D 1 11.675 4.822 3.290 1.00 0.00 H -ATOM 457 H5'' G D 1 12.526 6.640 3.445 1.00 0.00 H -ATOM 458 C4' G D 1 10.859 6.356 4.794 1.00 0.00 C -ATOM 459 H4' G D 1 10.212 6.872 4.118 1.00 0.00 H -ATOM 460 O4' G D 1 10.054 5.256 5.346 1.00 0.00 O -ATOM 461 C1' G D 1 9.582 5.677 6.649 1.00 0.00 C -ATOM 462 H1' G D 1 8.769 6.457 6.562 1.00 0.00 H -ATOM 463 N9 G D 1 9.069 4.410 7.279 1.00 0.00 N -ATOM 464 C8 G D 1 9.721 3.542 8.223 1.00 0.00 C -ATOM 465 H8 G D 1 10.624 3.747 8.607 1.00 0.00 H -ATOM 466 N7 G D 1 9.124 2.496 8.521 1.00 0.00 N -ATOM 467 C5 G D 1 7.950 2.629 7.893 1.00 0.00 C -ATOM 468 C6 G D 1 6.766 1.814 7.809 1.00 0.00 C -ATOM 469 O6 G D 1 6.424 0.913 8.612 1.00 0.00 O -ATOM 470 N1 G D 1 5.824 2.230 6.989 1.00 0.00 N -ATOM 471 H1 G D 1 5.021 1.668 6.989 1.00 0.00 H -ATOM 472 C2 G D 1 5.710 3.480 6.476 1.00 0.00 C -ATOM 473 N2 G D 1 4.586 3.899 6.006 1.00 0.00 N -ATOM 474 H21 G D 1 4.419 4.851 5.964 1.00 0.00 H -ATOM 475 H22 G D 1 3.862 3.288 6.066 1.00 0.00 H -ATOM 476 N3 G D 1 6.696 4.397 6.543 1.00 0.00 N -ATOM 477 C4 G D 1 7.869 3.825 7.136 1.00 0.00 C -ATOM 478 C3' G D 1 11.421 7.034 6.006 1.00 0.00 C -ATOM 479 H3' G D 1 12.600 6.896 6.008 1.00 0.00 H -ATOM 480 C2' G D 1 10.941 6.065 7.223 1.00 0.00 C -ATOM 481 H2' G D 1 11.626 5.244 7.119 1.00 0.00 H -ATOM 482 O2' G D 1 11.073 6.564 8.549 1.00 0.00 O -ATOM 483 HO2' G D 1 11.886 6.904 8.850 1.00 0.00 H -ATOM 484 O3' G D 1 10.947 8.389 6.132 1.00 0.00 O -ATOM 485 P G D 2 11.628 9.628 5.387 1.00 0.00 P -ATOM 486 OP1 G D 2 12.490 9.140 4.283 1.00 0.00 O -ATOM 487 OP2 G D 2 12.169 10.581 6.325 1.00 0.00 O -ATOM 488 O5' G D 2 10.341 10.411 4.729 1.00 0.00 O -ATOM 489 C5' G D 2 9.851 10.039 3.445 1.00 0.00 C -ATOM 490 H5' G D 2 9.402 9.040 3.421 1.00 0.00 H -ATOM 491 H5'' G D 2 10.771 9.955 2.817 1.00 0.00 H -ATOM 492 C4' G D 2 8.817 10.889 2.640 1.00 0.00 C -ATOM 493 H4' G D 2 8.503 10.457 1.800 1.00 0.00 H -ATOM 494 O4' G D 2 7.693 10.974 3.457 1.00 0.00 O -ATOM 495 C1' G D 2 7.289 12.395 3.209 1.00 0.00 C -ATOM 496 H1' G D 2 6.698 12.507 2.295 1.00 0.00 H -ATOM 497 N9 G D 2 6.341 12.703 4.330 1.00 0.00 N -ATOM 498 C8 G D 2 6.726 13.481 5.406 1.00 0.00 C -ATOM 499 H8 G D 2 7.745 13.624 5.688 1.00 0.00 H -ATOM 500 N7 G D 2 5.720 13.977 6.117 1.00 0.00 N -ATOM 501 C5 G D 2 4.510 13.577 5.388 1.00 0.00 C -ATOM 502 C6 G D 2 3.127 13.880 5.661 1.00 0.00 C -ATOM 503 O6 G D 2 2.731 14.616 6.495 1.00 0.00 O -ATOM 504 N1 G D 2 2.277 13.326 4.639 1.00 0.00 N -ATOM 505 H1 G D 2 1.241 13.215 4.740 1.00 0.00 H -ATOM 506 C2 G D 2 2.770 12.511 3.624 1.00 0.00 C -ATOM 507 N2 G D 2 1.945 11.962 2.868 1.00 0.00 N -ATOM 508 H21 G D 2 0.974 12.108 2.945 1.00 0.00 H -ATOM 509 H22 G D 2 2.229 11.325 2.243 1.00 0.00 H -ATOM 510 N3 G D 2 4.080 12.274 3.415 1.00 0.00 N -ATOM 511 C4 G D 2 4.947 12.773 4.359 1.00 0.00 C -ATOM 512 C3' G D 2 9.339 12.286 2.253 1.00 0.00 C -ATOM 513 H3' G D 2 10.324 12.570 2.235 1.00 0.00 H -ATOM 514 C2' G D 2 8.509 13.134 3.265 1.00 0.00 C -ATOM 515 H2' G D 2 9.126 12.802 4.139 1.00 0.00 H -ATOM 516 O2' G D 2 8.350 14.568 3.154 1.00 0.00 O -ATOM 517 HO2' G D 2 9.109 14.885 3.356 1.00 0.00 H -ATOM 518 O3' G D 2 8.919 12.720 0.932 1.00 0.00 O -ATOM 519 P G D 3 9.852 12.736 -0.310 1.00 0.00 P -ATOM 520 OP1 G D 3 10.886 11.765 -0.108 1.00 0.00 O -ATOM 521 OP2 G D 3 10.266 14.084 -0.612 1.00 0.00 O -ATOM 522 O5' G D 3 8.968 12.284 -1.586 1.00 0.00 O -ATOM 523 C5' G D 3 8.353 11.045 -1.641 1.00 0.00 C -ATOM 524 H5' G D 3 7.253 10.942 -1.203 1.00 0.00 H -ATOM 525 H5'' G D 3 9.005 10.340 -1.209 1.00 0.00 H -ATOM 526 C4' G D 3 7.960 10.587 -3.073 1.00 0.00 C -ATOM 527 H4' G D 3 8.859 10.835 -3.569 1.00 0.00 H -ATOM 528 O4' G D 3 7.689 9.202 -3.159 1.00 0.00 O -ATOM 529 C1' G D 3 6.787 8.881 -4.229 1.00 0.00 C -ATOM 530 H1' G D 3 7.362 8.606 -5.120 1.00 0.00 H -ATOM 531 N9 G D 3 5.823 7.762 -3.815 1.00 0.00 N -ATOM 532 C8 G D 3 5.847 6.478 -4.382 1.00 0.00 C -ATOM 533 H8 G D 3 6.571 6.062 -5.041 1.00 0.00 H -ATOM 534 N7 G D 3 4.962 5.666 -3.865 1.00 0.00 N -ATOM 535 C5 G D 3 4.211 6.402 -2.976 1.00 0.00 C -ATOM 536 C6 G D 3 3.142 6.106 -2.001 1.00 0.00 C -ATOM 537 O6 G D 3 2.616 5.041 -1.725 1.00 0.00 O -ATOM 538 N1 G D 3 2.913 7.145 -1.087 1.00 0.00 N -ATOM 539 H1 G D 3 2.306 6.951 -0.305 1.00 0.00 H -ATOM 540 C2 G D 3 3.567 8.284 -1.080 1.00 0.00 C -ATOM 541 N2 G D 3 3.509 8.937 -0.018 1.00 0.00 N -ATOM 542 H21 G D 3 2.909 8.564 0.643 1.00 0.00 H -ATOM 543 H22 G D 3 4.366 9.550 0.021 1.00 0.00 H -ATOM 544 N3 G D 3 4.575 8.581 -1.889 1.00 0.00 N -ATOM 545 C4 G D 3 4.795 7.709 -2.882 1.00 0.00 C -ATOM 546 C3' G D 3 6.559 11.211 -3.648 1.00 0.00 C -ATOM 547 H3' G D 3 5.807 11.166 -2.900 1.00 0.00 H -ATOM 548 C2' G D 3 6.074 10.228 -4.723 1.00 0.00 C -ATOM 549 H2' G D 3 4.980 9.975 -4.758 1.00 0.00 H -ATOM 550 O2' G D 3 6.635 10.373 -6.048 1.00 0.00 O -ATOM 551 HO2' G D 3 6.236 9.837 -6.514 1.00 0.00 H -ATOM 552 O3' G D 3 6.719 12.430 -4.109 1.00 0.00 O -ATOM 553 HO3' G D 3 5.861 12.655 -4.520 1.00 0.00 H +ATOM 453 HO5' G D 1 9.628 0.983 11.690 1.00 0.00 H +ATOM 454 O5' G D 1 9.294 1.824 11.902 1.00 0.00 O +ATOM 455 C5' G D 1 8.812 2.538 10.748 1.00 0.00 C +ATOM 456 H5' G D 1 8.730 1.767 9.912 1.00 0.00 H +ATOM 457 H5'' G D 1 9.504 3.352 10.484 1.00 0.00 H +ATOM 458 C4' G D 1 7.484 3.155 11.085 1.00 0.00 C +ATOM 459 H4' G D 1 7.107 3.692 10.242 1.00 0.00 H +ATOM 460 O4' G D 1 6.417 2.224 11.280 1.00 0.00 O +ATOM 461 C1' G D 1 5.486 2.673 12.268 1.00 0.00 C +ATOM 462 H1' G D 1 4.933 3.481 11.860 1.00 0.00 H +ATOM 463 N9 G D 1 4.655 1.528 12.831 1.00 0.00 N +ATOM 464 C8 G D 1 4.420 1.142 14.138 1.00 0.00 C +ATOM 465 H8 G D 1 4.780 1.693 14.989 1.00 0.00 H +ATOM 466 N7 G D 1 3.549 0.145 14.301 1.00 0.00 N +ATOM 467 C5 G D 1 3.242 -0.170 12.971 1.00 0.00 C +ATOM 468 C6 G D 1 2.355 -1.155 12.427 1.00 0.00 C +ATOM 469 O6 G D 1 1.708 -1.918 13.125 1.00 0.00 O +ATOM 470 N1 G D 1 2.323 -1.198 11.081 1.00 0.00 N +ATOM 471 H1 G D 1 1.752 -1.906 10.629 1.00 0.00 H +ATOM 472 C2 G D 1 3.064 -0.460 10.250 1.00 0.00 C +ATOM 473 N2 G D 1 2.884 -0.576 8.953 1.00 0.00 N +ATOM 474 H21 G D 1 2.247 -1.324 8.704 1.00 0.00 H +ATOM 475 H22 G D 1 3.151 0.137 8.292 1.00 0.00 H +ATOM 476 N3 G D 1 3.827 0.566 10.705 1.00 0.00 N +ATOM 477 C4 G D 1 3.932 0.613 12.055 1.00 0.00 C +ATOM 478 C3' G D 1 7.396 4.065 12.398 1.00 0.00 C +ATOM 479 H3' G D 1 8.336 4.221 12.930 1.00 0.00 H +ATOM 480 C2' G D 1 6.462 3.203 13.280 1.00 0.00 C +ATOM 481 H2' G D 1 6.970 2.245 13.492 1.00 0.00 H +ATOM 482 O2' G D 1 5.969 3.734 14.506 1.00 0.00 O +ATOM 483 HO2' G D 1 5.211 4.332 14.283 1.00 0.00 H +ATOM 484 O3' G D 1 6.858 5.360 12.095 1.00 0.00 O +ATOM 485 P G D 2 7.799 6.502 11.437 1.00 0.00 P +ATOM 486 OP1 G D 2 9.184 6.023 11.213 1.00 0.00 O +ATOM 487 OP2 G D 2 7.629 7.700 12.319 1.00 0.00 O +ATOM 488 O5' G D 2 7.184 6.808 10.006 1.00 0.00 O +ATOM 489 C5' G D 2 7.818 6.405 8.747 1.00 0.00 C +ATOM 490 H5' G D 2 7.935 5.361 8.687 1.00 0.00 H +ATOM 491 H5'' G D 2 8.814 6.770 8.744 1.00 0.00 H +ATOM 492 C4' G D 2 7.090 6.940 7.507 1.00 0.00 C +ATOM 493 H4' G D 2 7.730 6.872 6.669 1.00 0.00 H +ATOM 494 O4' G D 2 5.806 6.344 7.250 1.00 0.00 O +ATOM 495 C1' G D 2 4.996 7.375 6.766 1.00 0.00 C +ATOM 496 H1' G D 2 5.242 7.668 5.771 1.00 0.00 H +ATOM 497 N9 G D 2 3.546 6.900 6.866 1.00 0.00 N +ATOM 498 C8 G D 2 2.579 7.390 7.730 1.00 0.00 C +ATOM 499 H8 G D 2 2.830 8.205 8.409 1.00 0.00 H +ATOM 500 N7 G D 2 1.412 6.842 7.643 1.00 0.00 N +ATOM 501 C5 G D 2 1.610 5.827 6.704 1.00 0.00 C +ATOM 502 C6 G D 2 0.699 4.838 6.163 1.00 0.00 C +ATOM 503 O6 G D 2 -0.439 4.542 6.422 1.00 0.00 O +ATOM 504 N1 G D 2 1.294 4.154 5.121 1.00 0.00 N +ATOM 505 H1 G D 2 0.692 3.542 4.592 1.00 0.00 H +ATOM 506 C2 G D 2 2.444 4.460 4.536 1.00 0.00 C +ATOM 507 N2 G D 2 2.767 3.673 3.501 1.00 0.00 N +ATOM 508 H21 G D 2 2.149 2.974 3.182 1.00 0.00 H +ATOM 509 H22 G D 2 3.477 4.029 2.839 1.00 0.00 H +ATOM 510 N3 G D 2 3.320 5.307 5.003 1.00 0.00 N +ATOM 511 C4 G D 2 2.864 5.944 6.152 1.00 0.00 C +ATOM 512 C3' G D 2 6.829 8.509 7.529 1.00 0.00 C +ATOM 513 H3' G D 2 7.251 9.027 8.365 1.00 0.00 H +ATOM 514 C2' G D 2 5.343 8.503 7.685 1.00 0.00 C +ATOM 515 H2' G D 2 5.198 8.139 8.687 1.00 0.00 H +ATOM 516 O2' G D 2 4.729 9.748 7.353 1.00 0.00 O +ATOM 517 HO2' G D 2 4.707 9.876 6.432 1.00 0.00 H +ATOM 518 O3' G D 2 7.234 9.163 6.325 1.00 0.00 O +ATOM 519 P G D 3 8.744 9.561 5.968 1.00 0.00 P +ATOM 520 OP1 G D 3 9.592 9.572 7.144 1.00 0.00 O +ATOM 521 OP2 G D 3 8.758 10.840 5.121 1.00 0.00 O +ATOM 522 O5' G D 3 9.170 8.296 5.048 1.00 0.00 O +ATOM 523 C5' G D 3 8.349 8.078 3.826 1.00 0.00 C +ATOM 524 H5' G D 3 8.125 9.083 3.377 1.00 0.00 H +ATOM 525 H5'' G D 3 7.393 7.573 4.068 1.00 0.00 H +ATOM 526 C4' G D 3 9.049 7.040 2.847 1.00 0.00 C +ATOM 527 H4' G D 3 10.152 7.144 3.036 1.00 0.00 H +ATOM 528 O4' G D 3 8.676 5.651 3.013 1.00 0.00 O +ATOM 529 C1' G D 3 8.502 5.015 1.755 1.00 0.00 C +ATOM 530 H1' G D 3 8.918 3.995 1.787 1.00 0.00 H +ATOM 531 N9 G D 3 7.029 4.828 1.460 1.00 0.00 N +ATOM 532 C8 G D 3 5.891 5.065 2.240 1.00 0.00 C +ATOM 533 H8 G D 3 5.953 5.444 3.238 1.00 0.00 H +ATOM 534 N7 G D 3 4.779 4.700 1.704 1.00 0.00 N +ATOM 535 C5 G D 3 5.136 4.072 0.485 1.00 0.00 C +ATOM 536 C6 G D 3 4.354 3.363 -0.498 1.00 0.00 C +ATOM 537 O6 G D 3 3.166 3.191 -0.670 1.00 0.00 O +ATOM 538 N1 G D 3 5.234 2.776 -1.387 1.00 0.00 N +ATOM 539 H1 G D 3 4.835 2.316 -2.142 1.00 0.00 H +ATOM 540 C2 G D 3 6.599 2.870 -1.392 1.00 0.00 C +ATOM 541 N2 G D 3 7.173 2.354 -2.431 1.00 0.00 N +ATOM 542 H21 G D 3 6.551 1.985 -3.181 1.00 0.00 H +ATOM 543 H22 G D 3 8.205 2.238 -2.487 1.00 0.00 H +ATOM 544 N3 G D 3 7.334 3.598 -0.569 1.00 0.00 N +ATOM 545 C4 G D 3 6.536 4.154 0.413 1.00 0.00 C +ATOM 546 C3' G D 3 8.807 7.289 1.333 1.00 0.00 C +ATOM 547 H3' G D 3 7.732 7.444 1.180 1.00 0.00 H +ATOM 548 C2' G D 3 9.144 5.933 0.714 1.00 0.00 C +ATOM 549 H2' G D 3 8.826 5.778 -0.318 1.00 0.00 H +ATOM 550 O2' G D 3 10.570 5.639 0.709 1.00 0.00 O +ATOM 551 HO2' G D 3 10.896 5.964 1.557 1.00 0.00 H +ATOM 552 O3' G D 3 9.444 8.412 0.840 1.00 0.00 O +ATOM 553 HO3' G D 3 9.014 9.143 1.316 1.00 0.00 H TER 554 G D 3 -ATOM 555 HO5' U E 1 4.421 -12.784 0.283 1.00 0.00 H -ATOM 556 O5' U E 1 4.918 -12.401 -0.427 1.00 0.00 O -ATOM 557 C5' U E 1 6.000 -11.595 0.113 1.00 0.00 C -ATOM 558 H5' U E 1 5.832 -10.484 0.146 1.00 0.00 H -ATOM 559 H5'' U E 1 6.818 -12.069 -0.465 1.00 0.00 H -ATOM 560 C4' U E 1 6.328 -11.737 1.590 1.00 0.00 C -ATOM 561 H4' U E 1 7.393 -11.443 1.648 1.00 0.00 H -ATOM 562 O4' U E 1 5.616 -10.925 2.453 1.00 0.00 O -ATOM 563 C1' U E 1 4.590 -11.737 3.002 1.00 0.00 C -ATOM 564 H1' U E 1 4.584 -11.316 4.094 1.00 0.00 H -ATOM 565 N1 U E 1 3.218 -11.391 2.316 1.00 0.00 N -ATOM 566 C6 U E 1 3.179 -10.486 1.297 1.00 0.00 C -ATOM 567 H6 U E 1 4.088 -9.848 1.012 1.00 0.00 H -ATOM 568 C5 U E 1 2.017 -10.331 0.611 1.00 0.00 C -ATOM 569 H5 U E 1 1.877 -9.535 -0.254 1.00 0.00 H -ATOM 570 C4 U E 1 0.767 -10.905 1.050 1.00 0.00 C -ATOM 571 O4 U E 1 -0.324 -11.028 0.471 1.00 0.00 O -ATOM 572 N3 U E 1 0.968 -11.691 2.109 1.00 0.00 N -ATOM 573 H3 U E 1 0.050 -12.226 2.349 1.00 0.00 H -ATOM 574 C2 U E 1 2.022 -11.949 2.783 1.00 0.00 C -ATOM 575 O2 U E 1 2.006 -12.892 3.646 1.00 0.00 O -ATOM 576 C3' U E 1 6.385 -13.179 2.050 1.00 0.00 C -ATOM 577 H3' U E 1 6.316 -13.788 1.187 1.00 0.00 H -ATOM 578 C2' U E 1 5.048 -13.180 2.870 1.00 0.00 C -ATOM 579 H2' U E 1 4.377 -13.736 2.351 1.00 0.00 H -ATOM 580 O2' U E 1 5.022 -13.903 4.124 1.00 0.00 O -ATOM 581 HO2' U E 1 4.202 -13.865 4.552 1.00 0.00 H -ATOM 582 O3' U E 1 7.609 -13.326 2.833 1.00 0.00 O -ATOM 583 P U E 2 9.050 -13.723 2.131 1.00 0.00 P -ATOM 584 OP1 U E 2 8.933 -15.073 1.491 1.00 0.00 O -ATOM 585 OP2 U E 2 10.137 -13.627 3.098 1.00 0.00 O -ATOM 586 O5' U E 2 9.264 -12.675 0.876 1.00 0.00 O -ATOM 587 C5' U E 2 10.014 -11.492 1.015 1.00 0.00 C -ATOM 588 H5' U E 2 11.191 -11.675 0.721 1.00 0.00 H -ATOM 589 H5'' U E 2 10.020 -11.066 2.082 1.00 0.00 H -ATOM 590 C4' U E 2 9.613 -10.218 0.156 1.00 0.00 C -ATOM 591 H4' U E 2 9.222 -10.582 -0.877 1.00 0.00 H -ATOM 592 O4' U E 2 8.550 -9.595 0.889 1.00 0.00 O -ATOM 593 C1' U E 2 8.499 -8.239 0.411 1.00 0.00 C -ATOM 594 H1' U E 2 7.905 -8.335 -0.495 1.00 0.00 H -ATOM 595 N1 U E 2 7.895 -7.291 1.374 1.00 0.00 N -ATOM 596 C6 U E 2 6.673 -6.618 1.136 1.00 0.00 C -ATOM 597 H6 U E 2 6.056 -6.815 0.291 1.00 0.00 H -ATOM 598 C5 U E 2 6.233 -5.690 2.025 1.00 0.00 C -ATOM 599 H5 U E 2 5.188 -5.351 1.803 1.00 0.00 H -ATOM 600 C4 U E 2 6.948 -5.330 3.254 1.00 0.00 C -ATOM 601 O4 U E 2 6.553 -4.648 4.124 1.00 0.00 O -ATOM 602 N3 U E 2 8.159 -6.028 3.361 1.00 0.00 N -ATOM 603 H3 U E 2 8.610 -6.093 4.226 1.00 0.00 H -ATOM 604 C2 U E 2 8.627 -6.899 2.480 1.00 0.00 C -ATOM 605 O2 U E 2 9.759 -7.447 2.774 1.00 0.00 O -ATOM 606 C3' U E 2 10.707 -9.193 0.113 1.00 0.00 C -ATOM 607 H3' U E 2 11.216 -9.102 1.000 1.00 0.00 H -ATOM 608 C2' U E 2 9.919 -7.907 -0.166 1.00 0.00 C -ATOM 609 H2' U E 2 10.353 -7.036 0.360 1.00 0.00 H -ATOM 610 O2' U E 2 9.657 -7.618 -1.563 1.00 0.00 O -ATOM 611 HO2' U E 2 8.735 -7.515 -1.582 1.00 0.00 H -ATOM 612 O3' U E 2 11.589 -9.533 -0.966 1.00 0.00 O -ATOM 613 P U E 3 13.118 -9.176 -0.985 1.00 0.00 P -ATOM 614 OP1 U E 3 13.686 -9.530 -2.391 1.00 0.00 O -ATOM 615 OP2 U E 3 13.834 -9.760 0.197 1.00 0.00 O -ATOM 616 O5' U E 3 13.210 -7.548 -0.955 1.00 0.00 O -ATOM 617 C5' U E 3 12.590 -6.810 -1.969 1.00 0.00 C -ATOM 618 H5' U E 3 12.090 -5.952 -1.418 1.00 0.00 H -ATOM 619 H5'' U E 3 11.852 -7.322 -2.470 1.00 0.00 H -ATOM 620 C4' U E 3 13.538 -6.269 -3.011 1.00 0.00 C -ATOM 621 H4' U E 3 14.049 -7.088 -3.497 1.00 0.00 H -ATOM 622 O4' U E 3 12.694 -5.585 -3.984 1.00 0.00 O -ATOM 623 C1' U E 3 13.096 -4.213 -3.798 1.00 0.00 C -ATOM 624 H1' U E 3 13.791 -4.018 -4.628 1.00 0.00 H -ATOM 625 N1 U E 3 11.837 -3.366 -3.963 1.00 0.00 N -ATOM 626 C6 U E 3 10.673 -3.539 -3.156 1.00 0.00 C -ATOM 627 H6 U E 3 10.587 -4.232 -2.451 1.00 0.00 H -ATOM 628 C5 U E 3 9.630 -2.682 -3.292 1.00 0.00 C -ATOM 629 H5 U E 3 8.795 -2.742 -2.683 1.00 0.00 H -ATOM 630 C4 U E 3 9.675 -1.638 -4.345 1.00 0.00 C -ATOM 631 O4 U E 3 8.815 -0.847 -4.564 1.00 0.00 O -ATOM 632 N3 U E 3 10.718 -1.669 -5.190 1.00 0.00 N -ATOM 633 H3 U E 3 10.601 -1.017 -6.011 1.00 0.00 H -ATOM 634 C2 U E 3 11.766 -2.483 -5.096 1.00 0.00 C -ATOM 635 O2 U E 3 12.765 -2.294 -5.854 1.00 0.00 O -ATOM 636 C3' U E 3 14.556 -5.278 -2.496 1.00 0.00 C -ATOM 637 H3' U E 3 14.983 -5.482 -1.502 1.00 0.00 H -ATOM 638 C2' U E 3 13.790 -4.061 -2.432 1.00 0.00 C -ATOM 639 H2' U E 3 12.946 -3.996 -1.661 1.00 0.00 H -ATOM 640 O2' U E 3 14.417 -2.862 -2.400 1.00 0.00 O -ATOM 641 HO2' U E 3 14.875 -2.734 -3.233 1.00 0.00 H -ATOM 642 O3' U E 3 15.824 -5.230 -3.241 1.00 0.00 O -ATOM 643 HO3' U E 3 16.523 -5.008 -2.745 1.00 0.00 H +ATOM 555 HO5' U E 1 5.863 -14.439 -2.482 1.00 0.00 H +ATOM 556 O5' U E 1 6.371 -14.491 -3.307 1.00 0.00 O +ATOM 557 C5' U E 1 6.781 -13.234 -3.781 1.00 0.00 C +ATOM 558 H5' U E 1 5.876 -12.715 -4.113 1.00 0.00 H +ATOM 559 H5'' U E 1 7.437 -13.444 -4.634 1.00 0.00 H +ATOM 560 C4' U E 1 7.549 -12.328 -2.772 1.00 0.00 C +ATOM 561 H4' U E 1 8.120 -11.614 -3.420 1.00 0.00 H +ATOM 562 O4' U E 1 6.718 -11.555 -1.874 1.00 0.00 O +ATOM 563 C1' U E 1 7.550 -11.260 -0.772 1.00 0.00 C +ATOM 564 H1' U E 1 8.423 -10.720 -1.121 1.00 0.00 H +ATOM 565 N1 U E 1 6.988 -10.517 0.392 1.00 0.00 N +ATOM 566 C6 U E 1 7.204 -9.154 0.393 1.00 0.00 C +ATOM 567 H6 U E 1 7.698 -8.694 -0.492 1.00 0.00 H +ATOM 568 C5 U E 1 6.809 -8.418 1.448 1.00 0.00 C +ATOM 569 H5 U E 1 7.068 -7.365 1.498 1.00 0.00 H +ATOM 570 C4 U E 1 6.198 -9.007 2.593 1.00 0.00 C +ATOM 571 O4 U E 1 6.010 -8.477 3.694 1.00 0.00 O +ATOM 572 N3 U E 1 5.861 -10.302 2.494 1.00 0.00 N +ATOM 573 H3 U E 1 5.266 -10.667 3.196 1.00 0.00 H +ATOM 574 C2 U E 1 6.279 -11.117 1.458 1.00 0.00 C +ATOM 575 O2 U E 1 6.006 -12.350 1.509 1.00 0.00 O +ATOM 576 C3' U E 1 8.545 -13.145 -1.950 1.00 0.00 C +ATOM 577 H3' U E 1 8.470 -14.186 -1.998 1.00 0.00 H +ATOM 578 C2' U E 1 8.160 -12.679 -0.546 1.00 0.00 C +ATOM 579 H2' U E 1 7.324 -13.316 -0.260 1.00 0.00 H +ATOM 580 O2' U E 1 9.151 -12.843 0.502 1.00 0.00 O +ATOM 581 HO2' U E 1 8.764 -12.849 1.363 1.00 0.00 H +ATOM 582 O3' U E 1 9.925 -12.720 -2.127 1.00 0.00 O +ATOM 583 P U E 2 10.743 -13.014 -3.457 1.00 0.00 P +ATOM 584 OP1 U E 2 9.968 -13.798 -4.434 1.00 0.00 O +ATOM 585 OP2 U E 2 12.056 -13.515 -3.080 1.00 0.00 O +ATOM 586 O5' U E 2 10.885 -11.524 -4.062 1.00 0.00 O +ATOM 587 C5' U E 2 11.420 -10.403 -3.243 1.00 0.00 C +ATOM 588 H5' U E 2 12.523 -10.479 -3.251 1.00 0.00 H +ATOM 589 H5'' U E 2 10.990 -10.384 -2.243 1.00 0.00 H +ATOM 590 C4' U E 2 10.912 -9.028 -3.820 1.00 0.00 C +ATOM 591 H4' U E 2 10.729 -9.070 -4.912 1.00 0.00 H +ATOM 592 O4' U E 2 9.651 -8.654 -3.348 1.00 0.00 O +ATOM 593 C1' U E 2 9.580 -7.227 -3.530 1.00 0.00 C +ATOM 594 H1' U E 2 8.960 -7.172 -4.387 1.00 0.00 H +ATOM 595 N1 U E 2 8.863 -6.423 -2.482 1.00 0.00 N +ATOM 596 C6 U E 2 7.813 -5.632 -2.810 1.00 0.00 C +ATOM 597 H6 U E 2 7.486 -5.640 -3.793 1.00 0.00 H +ATOM 598 C5 U E 2 7.161 -4.869 -1.880 1.00 0.00 C +ATOM 599 H5 U E 2 6.270 -4.274 -2.174 1.00 0.00 H +ATOM 600 C4 U E 2 7.561 -4.864 -0.497 1.00 0.00 C +ATOM 601 O4 U E 2 7.049 -4.272 0.451 1.00 0.00 O +ATOM 602 N3 U E 2 8.640 -5.668 -0.276 1.00 0.00 N +ATOM 603 H3 U E 2 9.086 -5.470 0.610 1.00 0.00 H +ATOM 604 C2 U E 2 9.317 -6.479 -1.147 1.00 0.00 C +ATOM 605 O2 U E 2 10.310 -7.124 -0.735 1.00 0.00 O +ATOM 606 C3' U E 2 11.912 -7.834 -3.563 1.00 0.00 C +ATOM 607 H3' U E 2 12.159 -7.714 -2.473 1.00 0.00 H +ATOM 608 C2' U E 2 10.951 -6.700 -3.899 1.00 0.00 C +ATOM 609 H2' U E 2 11.263 -5.827 -3.335 1.00 0.00 H +ATOM 610 O2' U E 2 10.961 -6.446 -5.290 1.00 0.00 O +ATOM 611 HO2' U E 2 11.301 -5.589 -5.424 1.00 0.00 H +ATOM 612 O3' U E 2 13.009 -7.824 -4.504 1.00 0.00 O +ATOM 613 P U E 3 14.497 -7.422 -4.069 1.00 0.00 P +ATOM 614 OP1 U E 3 15.316 -6.984 -5.248 1.00 0.00 O +ATOM 615 OP2 U E 3 15.032 -8.528 -3.230 1.00 0.00 O +ATOM 616 O5' U E 3 14.380 -6.154 -3.112 1.00 0.00 O +ATOM 617 C5' U E 3 13.731 -5.001 -3.599 1.00 0.00 C +ATOM 618 H5' U E 3 13.017 -4.562 -2.866 1.00 0.00 H +ATOM 619 H5'' U E 3 13.170 -5.169 -4.553 1.00 0.00 H +ATOM 620 C4' U E 3 14.697 -3.897 -3.928 1.00 0.00 C +ATOM 621 H4' U E 3 15.395 -4.221 -4.705 1.00 0.00 H +ATOM 622 O4' U E 3 13.971 -2.759 -4.241 1.00 0.00 O +ATOM 623 C1' U E 3 14.327 -1.649 -3.455 1.00 0.00 C +ATOM 624 H1' U E 3 15.136 -1.098 -3.983 1.00 0.00 H +ATOM 625 N1 U E 3 13.177 -0.773 -3.247 1.00 0.00 N +ATOM 626 C6 U E 3 11.980 -1.337 -2.851 1.00 0.00 C +ATOM 627 H6 U E 3 11.867 -2.401 -2.773 1.00 0.00 H +ATOM 628 C5 U E 3 10.914 -0.531 -2.561 1.00 0.00 C +ATOM 629 H5 U E 3 10.025 -0.950 -2.139 1.00 0.00 H +ATOM 630 C4 U E 3 10.986 0.923 -2.774 1.00 0.00 C +ATOM 631 O4 U E 3 10.114 1.784 -2.656 1.00 0.00 O +ATOM 632 N3 U E 3 12.233 1.428 -3.106 1.00 0.00 N +ATOM 633 H3 U E 3 12.284 2.425 -3.076 1.00 0.00 H +ATOM 634 C2 U E 3 13.341 0.617 -3.394 1.00 0.00 C +ATOM 635 O2 U E 3 14.332 1.155 -3.849 1.00 0.00 O +ATOM 636 C3' U E 3 15.617 -3.460 -2.733 1.00 0.00 C +ATOM 637 H3' U E 3 15.563 -4.193 -1.911 1.00 0.00 H +ATOM 638 C2' U E 3 14.873 -2.233 -2.179 1.00 0.00 C +ATOM 639 H2' U E 3 14.046 -2.639 -1.615 1.00 0.00 H +ATOM 640 O2' U E 3 15.615 -1.287 -1.426 1.00 0.00 O +ATOM 641 HO2' U E 3 16.278 -0.941 -1.969 1.00 0.00 H +ATOM 642 O3' U E 3 16.976 -3.293 -3.171 1.00 0.00 O +ATOM 643 HO3' U E 3 17.201 -4.036 -3.721 1.00 0.00 H TER 644 U E 3 ENDMDL MODEL 2 -ATOM 1 HO5' A A 1 -16.635 -10.386 -2.726 1.00 0.00 H -ATOM 2 O5' A A 1 -16.430 -10.096 -1.838 1.00 0.00 O -ATOM 3 C5' A A 1 -15.901 -8.850 -2.206 1.00 0.00 C -ATOM 4 H5' A A 1 -16.211 -8.519 -3.290 1.00 0.00 H -ATOM 5 H5'' A A 1 -14.756 -8.920 -2.142 1.00 0.00 H -ATOM 6 C4' A A 1 -16.345 -7.612 -1.280 1.00 0.00 C -ATOM 7 H4' A A 1 -17.424 -7.686 -0.970 1.00 0.00 H -ATOM 8 O4' A A 1 -15.545 -7.707 -0.117 1.00 0.00 O -ATOM 9 C1' A A 1 -15.303 -6.351 0.379 1.00 0.00 C -ATOM 10 H1' A A 1 -15.698 -6.151 1.367 1.00 0.00 H -ATOM 11 N9 A A 1 -13.796 -6.191 0.426 1.00 0.00 N -ATOM 12 C8 A A 1 -12.810 -7.059 -0.109 1.00 0.00 C -ATOM 13 H8 A A 1 -12.994 -7.761 -0.852 1.00 0.00 H -ATOM 14 N7 A A 1 -11.622 -6.943 0.352 1.00 0.00 N -ATOM 15 C5 A A 1 -11.728 -5.768 1.133 1.00 0.00 C -ATOM 16 C6 A A 1 -10.847 -4.923 1.917 1.00 0.00 C -ATOM 17 N6 A A 1 -9.528 -5.029 1.983 1.00 0.00 N -ATOM 18 H61 A A 1 -9.055 -4.312 2.516 1.00 0.00 H -ATOM 19 H62 A A 1 -9.121 -5.391 1.093 1.00 0.00 H -ATOM 20 N1 A A 1 -11.287 -3.823 2.550 1.00 0.00 N -ATOM 21 C2 A A 1 -12.582 -3.566 2.415 1.00 0.00 C -ATOM 22 H2 A A 1 -12.877 -2.699 3.032 1.00 0.00 H -ATOM 23 N3 A A 1 -13.605 -4.309 1.937 1.00 0.00 N -ATOM 24 C4 A A 1 -13.042 -5.362 1.231 1.00 0.00 C -ATOM 25 C3' A A 1 -16.129 -6.227 -1.879 1.00 0.00 C -ATOM 26 H3' A A 1 -15.145 -6.143 -2.349 1.00 0.00 H -ATOM 27 C2' A A 1 -16.052 -5.387 -0.573 1.00 0.00 C -ATOM 28 H2' A A 1 -15.348 -4.487 -0.654 1.00 0.00 H -ATOM 29 O2' A A 1 -17.398 -5.083 0.023 1.00 0.00 O -ATOM 30 HO2' A A 1 -17.308 -4.238 0.517 1.00 0.00 H -ATOM 31 O3' A A 1 -17.224 -5.638 -2.681 1.00 0.00 O -ATOM 32 P A A 2 -17.398 -5.907 -4.272 1.00 0.00 P -ATOM 33 OP1 A A 2 -18.323 -4.842 -4.783 1.00 0.00 O -ATOM 34 OP2 A A 2 -17.897 -7.328 -4.405 1.00 0.00 O -ATOM 35 O5' A A 2 -15.884 -5.761 -4.917 1.00 0.00 O -ATOM 36 C5' A A 2 -15.140 -4.580 -4.830 1.00 0.00 C -ATOM 37 H5' A A 2 -14.252 -4.828 -4.151 1.00 0.00 H -ATOM 38 H5'' A A 2 -15.696 -3.757 -4.251 1.00 0.00 H -ATOM 39 C4' A A 2 -14.749 -4.101 -6.178 1.00 0.00 C -ATOM 40 H4' A A 2 -15.480 -4.430 -6.846 1.00 0.00 H -ATOM 41 O4' A A 2 -14.932 -2.694 -6.042 1.00 0.00 O -ATOM 42 C1' A A 2 -13.952 -1.939 -6.746 1.00 0.00 C -ATOM 43 H1' A A 2 -14.372 -1.239 -7.371 1.00 0.00 H -ATOM 44 N9 A A 2 -13.065 -1.114 -5.888 1.00 0.00 N -ATOM 45 C8 A A 2 -13.050 -0.845 -4.561 1.00 0.00 C -ATOM 46 H8 A A 2 -13.679 -1.418 -3.842 1.00 0.00 H -ATOM 47 N7 A A 2 -12.234 0.068 -4.210 1.00 0.00 N -ATOM 48 C5 A A 2 -11.540 0.399 -5.338 1.00 0.00 C -ATOM 49 C6 A A 2 -10.461 1.255 -5.576 1.00 0.00 C -ATOM 50 N6 A A 2 -9.659 1.761 -4.729 1.00 0.00 N -ATOM 51 H61 A A 2 -8.843 2.293 -4.975 1.00 0.00 H -ATOM 52 H62 A A 2 -9.776 1.416 -3.785 1.00 0.00 H -ATOM 53 N1 A A 2 -10.085 1.433 -6.881 1.00 0.00 N -ATOM 54 C2 A A 2 -10.768 0.808 -7.876 1.00 0.00 C -ATOM 55 H2 A A 2 -10.452 1.006 -8.869 1.00 0.00 H -ATOM 56 N3 A A 2 -11.817 0.041 -7.716 1.00 0.00 N -ATOM 57 C4 A A 2 -12.161 -0.159 -6.390 1.00 0.00 C -ATOM 58 C3' A A 2 -13.409 -4.300 -6.854 1.00 0.00 C -ATOM 59 H3' A A 2 -12.634 -4.351 -6.161 1.00 0.00 H -ATOM 60 C2' A A 2 -13.390 -2.969 -7.756 1.00 0.00 C -ATOM 61 H2' A A 2 -12.352 -2.658 -7.929 1.00 0.00 H -ATOM 62 O2' A A 2 -14.286 -2.783 -8.872 1.00 0.00 O -ATOM 63 HO2' A A 2 -13.883 -3.396 -9.344 1.00 0.00 H -ATOM 64 O3' A A 2 -13.332 -5.504 -7.638 1.00 0.00 O -ATOM 65 P A A 3 -11.825 -5.964 -8.337 1.00 0.00 P -ATOM 66 OP1 A A 3 -11.240 -4.828 -8.957 1.00 0.00 O -ATOM 67 OP2 A A 3 -12.077 -7.228 -9.131 1.00 0.00 O -ATOM 68 O5' A A 3 -11.022 -6.386 -6.950 1.00 0.00 O -ATOM 69 C5' A A 3 -9.988 -5.653 -6.336 1.00 0.00 C -ATOM 70 H5' A A 3 -10.319 -4.683 -6.239 1.00 0.00 H -ATOM 71 H5'' A A 3 -9.065 -5.535 -6.900 1.00 0.00 H -ATOM 72 C4' A A 3 -9.710 -6.256 -4.940 1.00 0.00 C -ATOM 73 H4' A A 3 -10.380 -7.074 -4.866 1.00 0.00 H -ATOM 74 O4' A A 3 -8.397 -6.658 -4.796 1.00 0.00 O -ATOM 75 C1' A A 3 -8.162 -6.788 -3.363 1.00 0.00 C -ATOM 76 H1' A A 3 -7.869 -7.745 -2.961 1.00 0.00 H -ATOM 77 N9 A A 3 -7.068 -5.864 -2.916 1.00 0.00 N -ATOM 78 C8 A A 3 -7.186 -4.554 -2.420 1.00 0.00 C -ATOM 79 H8 A A 3 -8.145 -4.123 -2.317 1.00 0.00 H -ATOM 80 N7 A A 3 -6.015 -4.151 -1.902 1.00 0.00 N -ATOM 81 C5 A A 3 -5.124 -5.226 -2.135 1.00 0.00 C -ATOM 82 C6 A A 3 -3.736 -5.509 -2.001 1.00 0.00 C -ATOM 83 N6 A A 3 -2.828 -4.697 -1.530 1.00 0.00 N -ATOM 84 H61 A A 3 -2.006 -5.075 -1.294 1.00 0.00 H -ATOM 85 H62 A A 3 -2.994 -3.674 -1.362 1.00 0.00 H -ATOM 86 N1 A A 3 -3.176 -6.664 -2.296 1.00 0.00 N -ATOM 87 C2 A A 3 -3.937 -7.545 -2.906 1.00 0.00 C -ATOM 88 H2 A A 3 -3.408 -8.320 -3.366 1.00 0.00 H -ATOM 89 N3 A A 3 -5.255 -7.454 -3.077 1.00 0.00 N -ATOM 90 C4 A A 3 -5.788 -6.278 -2.669 1.00 0.00 C -ATOM 91 C3' A A 3 -10.064 -5.427 -3.693 1.00 0.00 C -ATOM 92 H3' A A 3 -9.358 -4.508 -3.626 1.00 0.00 H -ATOM 93 C2' A A 3 -9.546 -6.416 -2.641 1.00 0.00 C -ATOM 94 H2' A A 3 -9.382 -6.020 -1.595 1.00 0.00 H -ATOM 95 O2' A A 3 -10.245 -7.676 -2.532 1.00 0.00 O -ATOM 96 HO2' A A 3 -9.836 -8.491 -2.793 1.00 0.00 H -ATOM 97 O3' A A 3 -11.338 -4.922 -3.520 1.00 0.00 O -ATOM 98 P C A 4 -11.616 -3.807 -2.432 1.00 0.00 P -ATOM 99 OP1 C A 4 -10.894 -4.134 -1.220 1.00 0.00 O -ATOM 100 OP2 C A 4 -13.064 -3.565 -2.462 1.00 0.00 O -ATOM 101 O5' C A 4 -10.806 -2.609 -3.107 1.00 0.00 O -ATOM 102 C5' C A 4 -9.849 -1.661 -2.458 1.00 0.00 C -ATOM 103 H5' C A 4 -9.318 -1.149 -3.219 1.00 0.00 H -ATOM 104 H5'' C A 4 -9.152 -2.276 -1.953 1.00 0.00 H -ATOM 105 C4' C A 4 -10.259 -0.602 -1.442 1.00 0.00 C -ATOM 106 H4' C A 4 -11.020 0.072 -1.817 1.00 0.00 H -ATOM 107 O4' C A 4 -10.748 -1.159 -0.250 1.00 0.00 O -ATOM 108 C1' C A 4 -10.374 -0.311 0.907 1.00 0.00 C -ATOM 109 H1' C A 4 -11.321 0.098 1.460 1.00 0.00 H -ATOM 110 N1 C A 4 -9.572 -1.053 1.858 1.00 0.00 N -ATOM 111 C6 C A 4 -8.746 -2.086 1.371 1.00 0.00 C -ATOM 112 H6 C A 4 -8.906 -2.503 0.365 1.00 0.00 H -ATOM 113 C5 C A 4 -7.692 -2.527 2.126 1.00 0.00 C -ATOM 114 H5 C A 4 -6.846 -3.204 1.782 1.00 0.00 H -ATOM 115 C4 C A 4 -7.540 -1.864 3.394 1.00 0.00 C -ATOM 116 N4 C A 4 -6.398 -2.032 3.895 1.00 0.00 N -ATOM 117 H41 C A 4 -6.203 -1.361 4.581 1.00 0.00 H -ATOM 118 H42 C A 4 -5.592 -2.400 3.326 1.00 0.00 H -ATOM 119 N3 C A 4 -8.415 -0.963 3.921 1.00 0.00 N -ATOM 120 C2 C A 4 -9.527 -0.648 3.189 1.00 0.00 C -ATOM 121 O2 C A 4 -10.434 0.053 3.698 1.00 0.00 O -ATOM 122 C3' C A 4 -9.056 0.226 -0.997 1.00 0.00 C -ATOM 123 H3' C A 4 -8.292 -0.474 -0.737 1.00 0.00 H -ATOM 124 C2' C A 4 -9.666 0.873 0.255 1.00 0.00 C -ATOM 125 H2' C A 4 -9.006 1.364 0.859 1.00 0.00 H -ATOM 126 O2' C A 4 -10.696 1.817 0.062 1.00 0.00 O -ATOM 127 HO2' C A 4 -10.268 2.681 0.274 1.00 0.00 H -ATOM 128 O3' C A 4 -8.666 0.998 -2.110 1.00 0.00 O -ATOM 129 P G A 5 -7.174 1.648 -2.061 1.00 0.00 P -ATOM 130 OP1 G A 5 -7.058 2.278 -0.748 1.00 0.00 O -ATOM 131 OP2 G A 5 -6.981 2.451 -3.331 1.00 0.00 O -ATOM 132 O5' G A 5 -6.159 0.385 -2.188 1.00 0.00 O -ATOM 133 C5' G A 5 -5.433 0.067 -1.108 1.00 0.00 C -ATOM 134 H5' G A 5 -6.065 -0.357 -0.324 1.00 0.00 H -ATOM 135 H5'' G A 5 -4.846 0.906 -0.799 1.00 0.00 H -ATOM 136 C4' G A 5 -4.431 -1.052 -1.396 1.00 0.00 C -ATOM 137 H4' G A 5 -5.002 -1.981 -1.401 1.00 0.00 H -ATOM 138 O4' G A 5 -3.706 -0.910 -2.635 1.00 0.00 O -ATOM 139 C1' G A 5 -2.427 -0.295 -2.450 1.00 0.00 C -ATOM 140 H1' G A 5 -1.728 -0.615 -3.260 1.00 0.00 H -ATOM 141 N9 G A 5 -2.714 1.121 -2.499 1.00 0.00 N -ATOM 142 C8 G A 5 -2.754 1.903 -3.650 1.00 0.00 C -ATOM 143 H8 G A 5 -2.819 1.474 -4.664 1.00 0.00 H -ATOM 144 N7 G A 5 -2.440 3.129 -3.438 1.00 0.00 N -ATOM 145 C5 G A 5 -2.418 3.295 -2.075 1.00 0.00 C -ATOM 146 C6 G A 5 -2.057 4.428 -1.206 1.00 0.00 C -ATOM 147 O6 G A 5 -1.794 5.582 -1.562 1.00 0.00 O -ATOM 148 N1 G A 5 -2.161 4.158 0.097 1.00 0.00 N -ATOM 149 H1 G A 5 -2.034 4.930 0.849 1.00 0.00 H -ATOM 150 C2 G A 5 -2.427 2.895 0.551 1.00 0.00 C -ATOM 151 N2 G A 5 -2.132 2.644 1.828 1.00 0.00 N -ATOM 152 H21 G A 5 -1.662 3.337 2.436 1.00 0.00 H -ATOM 153 H22 G A 5 -1.989 1.694 1.995 1.00 0.00 H -ATOM 154 N3 G A 5 -2.552 1.785 -0.183 1.00 0.00 N -ATOM 155 C4 G A 5 -2.597 2.058 -1.457 1.00 0.00 C -ATOM 156 C3' G A 5 -3.232 -1.195 -0.337 1.00 0.00 C -ATOM 157 H3' G A 5 -3.304 -0.396 0.352 1.00 0.00 H -ATOM 158 C2' G A 5 -1.933 -0.963 -1.192 1.00 0.00 C -ATOM 159 H2' G A 5 -1.331 -0.363 -0.531 1.00 0.00 H -ATOM 160 O2' G A 5 -1.101 -2.067 -1.632 1.00 0.00 O -ATOM 161 HO2' G A 5 -0.408 -1.748 -2.254 1.00 0.00 H -ATOM 162 O3' G A 5 -3.301 -2.477 0.275 1.00 0.00 O -ATOM 163 P U A 6 -3.174 -2.609 1.876 1.00 0.00 P -ATOM 164 OP1 U A 6 -3.991 -1.688 2.608 1.00 0.00 O -ATOM 165 OP2 U A 6 -1.759 -2.761 2.259 1.00 0.00 O -ATOM 166 O5' U A 6 -3.731 -4.065 2.319 1.00 0.00 O -ATOM 167 C5' U A 6 -3.590 -4.495 3.692 1.00 0.00 C -ATOM 168 H5' U A 6 -4.346 -3.905 4.270 1.00 0.00 H -ATOM 169 H5'' U A 6 -2.543 -4.217 3.991 1.00 0.00 H -ATOM 170 C4' U A 6 -3.816 -6.005 3.836 1.00 0.00 C -ATOM 171 H4' U A 6 -4.921 -6.126 3.831 1.00 0.00 H -ATOM 172 O4' U A 6 -3.320 -6.817 2.750 1.00 0.00 O -ATOM 173 C1' U A 6 -2.232 -7.620 3.249 1.00 0.00 C -ATOM 174 H1' U A 6 -2.336 -8.585 2.726 1.00 0.00 H -ATOM 175 N1 U A 6 -0.863 -6.962 3.121 1.00 0.00 N -ATOM 176 C6 U A 6 -0.637 -5.795 2.339 1.00 0.00 C -ATOM 177 H6 U A 6 -1.446 -5.196 1.905 1.00 0.00 H -ATOM 178 C5 U A 6 0.596 -5.265 2.104 1.00 0.00 C -ATOM 179 H5 U A 6 0.787 -4.338 1.572 1.00 0.00 H -ATOM 180 C4 U A 6 1.800 -6.005 2.589 1.00 0.00 C -ATOM 181 O4 U A 6 2.999 -5.787 2.456 1.00 0.00 O -ATOM 182 N3 U A 6 1.460 -7.275 3.053 1.00 0.00 N -ATOM 183 H3 U A 6 2.142 -7.798 3.413 1.00 0.00 H -ATOM 184 C2 U A 6 0.201 -7.853 3.231 1.00 0.00 C -ATOM 185 O2 U A 6 0.201 -9.081 3.438 1.00 0.00 O -ATOM 186 C3' U A 6 -3.204 -6.492 5.246 1.00 0.00 C -ATOM 187 H3' U A 6 -2.238 -5.940 5.488 1.00 0.00 H -ATOM 188 C2' U A 6 -2.665 -7.823 4.726 1.00 0.00 C -ATOM 189 H2' U A 6 -1.861 -8.078 5.384 1.00 0.00 H -ATOM 190 O2' U A 6 -3.614 -8.927 4.799 1.00 0.00 O -ATOM 191 HO2' U A 6 -3.792 -9.059 5.733 1.00 0.00 H -ATOM 192 O3' U A 6 -4.128 -6.515 6.311 1.00 0.00 O -ATOM 193 P A A 7 -3.779 -7.007 7.839 1.00 0.00 P -ATOM 194 OP1 A A 7 -2.733 -8.079 7.880 1.00 0.00 O -ATOM 195 OP2 A A 7 -5.066 -7.374 8.399 1.00 0.00 O -ATOM 196 O5' A A 7 -3.243 -5.846 8.726 1.00 0.00 O -ATOM 197 C5' A A 7 -4.126 -4.787 9.221 1.00 0.00 C -ATOM 198 H5' A A 7 -4.934 -5.312 9.724 1.00 0.00 H -ATOM 199 H5'' A A 7 -4.615 -4.327 8.387 1.00 0.00 H -ATOM 200 C4' A A 7 -3.646 -3.935 10.353 1.00 0.00 C -ATOM 201 H4' A A 7 -3.121 -4.576 11.003 1.00 0.00 H -ATOM 202 O4' A A 7 -2.879 -2.783 9.922 1.00 0.00 O -ATOM 203 C1' A A 7 -3.676 -1.657 9.631 1.00 0.00 C -ATOM 204 H1' A A 7 -3.309 -0.788 10.157 1.00 0.00 H -ATOM 205 N9 A A 7 -3.577 -1.387 8.166 1.00 0.00 N -ATOM 206 C8 A A 7 -3.291 -2.278 7.139 1.00 0.00 C -ATOM 207 H8 A A 7 -2.831 -3.258 7.365 1.00 0.00 H -ATOM 208 N7 A A 7 -3.388 -1.798 5.928 1.00 0.00 N -ATOM 209 C5 A A 7 -3.709 -0.507 6.155 1.00 0.00 C -ATOM 210 C6 A A 7 -3.936 0.655 5.326 1.00 0.00 C -ATOM 211 N6 A A 7 -4.121 0.624 4.055 1.00 0.00 N -ATOM 212 H61 A A 7 -4.500 1.380 3.508 1.00 0.00 H -ATOM 213 H62 A A 7 -3.885 -0.244 3.593 1.00 0.00 H -ATOM 214 N1 A A 7 -4.342 1.851 5.869 1.00 0.00 N -ATOM 215 C2 A A 7 -4.435 1.911 7.169 1.00 0.00 C -ATOM 216 H2 A A 7 -4.859 2.824 7.590 1.00 0.00 H -ATOM 217 N3 A A 7 -4.120 1.034 8.112 1.00 0.00 N -ATOM 218 C4 A A 7 -3.749 -0.121 7.514 1.00 0.00 C -ATOM 219 C3' A A 7 -4.744 -3.274 11.193 1.00 0.00 C -ATOM 220 H3' A A 7 -5.677 -3.931 11.239 1.00 0.00 H -ATOM 221 C2' A A 7 -5.064 -2.077 10.229 1.00 0.00 C -ATOM 222 H2' A A 7 -5.612 -2.473 9.373 1.00 0.00 H -ATOM 223 O2' A A 7 -5.766 -1.079 10.989 1.00 0.00 O -ATOM 224 HO2' A A 7 -6.071 -0.473 10.372 1.00 0.00 H -ATOM 225 O3' A A 7 -4.459 -2.825 12.531 1.00 0.00 O -ATOM 226 P A A 8 -3.904 -3.786 13.701 1.00 0.00 P -ATOM 227 OP1 A A 8 -4.881 -4.901 13.838 1.00 0.00 O -ATOM 228 OP2 A A 8 -3.576 -2.931 14.849 1.00 0.00 O -ATOM 229 O5' A A 8 -2.492 -4.429 13.220 1.00 0.00 O -ATOM 230 C5' A A 8 -1.369 -3.558 13.039 1.00 0.00 C -ATOM 231 H5' A A 8 -1.186 -3.079 14.027 1.00 0.00 H -ATOM 232 H5'' A A 8 -1.678 -2.832 12.311 1.00 0.00 H -ATOM 233 C4' A A 8 -0.171 -4.280 12.478 1.00 0.00 C -ATOM 234 H4' A A 8 -0.021 -5.170 13.024 1.00 0.00 H -ATOM 235 O4' A A 8 -0.298 -4.598 11.065 1.00 0.00 O -ATOM 236 C1' A A 8 1.007 -4.506 10.490 1.00 0.00 C -ATOM 237 H1' A A 8 1.179 -5.474 10.109 1.00 0.00 H -ATOM 238 N9 A A 8 0.821 -3.655 9.249 1.00 0.00 N -ATOM 239 C8 A A 8 0.080 -2.462 9.138 1.00 0.00 C -ATOM 240 H8 A A 8 -0.203 -1.986 10.067 1.00 0.00 H -ATOM 241 N7 A A 8 -0.163 -2.000 7.953 1.00 0.00 N -ATOM 242 C5 A A 8 0.345 -3.009 7.158 1.00 0.00 C -ATOM 243 C6 A A 8 0.148 -3.416 5.807 1.00 0.00 C -ATOM 244 N6 A A 8 -0.602 -2.746 4.921 1.00 0.00 N -ATOM 245 H61 A A 8 -0.680 -3.056 3.924 1.00 0.00 H -ATOM 246 H62 A A 8 -1.124 -1.967 5.303 1.00 0.00 H -ATOM 247 N1 A A 8 0.834 -4.452 5.279 1.00 0.00 N -ATOM 248 C2 A A 8 1.641 -5.142 6.100 1.00 0.00 C -ATOM 249 H2 A A 8 2.003 -6.082 5.659 1.00 0.00 H -ATOM 250 N3 A A 8 1.738 -4.998 7.376 1.00 0.00 N -ATOM 251 C4 A A 8 1.004 -3.982 7.898 1.00 0.00 C -ATOM 252 C3' A A 8 1.070 -3.451 12.710 1.00 0.00 C -ATOM 253 H3' A A 8 0.817 -2.387 12.556 1.00 0.00 H -ATOM 254 C2' A A 8 2.012 -4.052 11.639 1.00 0.00 C -ATOM 255 H2' A A 8 2.809 -3.351 11.196 1.00 0.00 H -ATOM 256 O2' A A 8 2.695 -5.253 12.078 1.00 0.00 O -ATOM 257 HO2' A A 8 3.243 -4.886 12.774 1.00 0.00 H -ATOM 258 O3' A A 8 1.565 -3.543 14.019 1.00 0.00 O -ATOM 259 HO3' A A 8 0.783 -3.249 14.594 1.00 0.00 H +ATOM 1 HO5' A A 1 -7.360 -11.985 -11.959 1.00 0.00 H +ATOM 2 O5' A A 1 -7.176 -12.155 -11.020 1.00 0.00 O +ATOM 3 C5' A A 1 -7.614 -11.175 -10.032 1.00 0.00 C +ATOM 4 H5' A A 1 -8.636 -10.897 -10.357 1.00 0.00 H +ATOM 5 H5'' A A 1 -7.118 -10.255 -10.127 1.00 0.00 H +ATOM 6 C4' A A 1 -7.727 -11.542 -8.545 1.00 0.00 C +ATOM 7 H4' A A 1 -8.043 -12.595 -8.496 1.00 0.00 H +ATOM 8 O4' A A 1 -6.451 -11.399 -8.011 1.00 0.00 O +ATOM 9 C1' A A 1 -6.579 -10.979 -6.645 1.00 0.00 C +ATOM 10 H1' A A 1 -6.151 -11.654 -5.890 1.00 0.00 H +ATOM 11 N9 A A 1 -5.800 -9.698 -6.533 1.00 0.00 N +ATOM 12 C8 A A 1 -5.373 -8.812 -7.532 1.00 0.00 C +ATOM 13 H8 A A 1 -5.841 -8.849 -8.501 1.00 0.00 H +ATOM 14 N7 A A 1 -4.383 -7.970 -7.210 1.00 0.00 N +ATOM 15 C5 A A 1 -4.213 -8.269 -5.813 1.00 0.00 C +ATOM 16 C6 A A 1 -3.319 -7.744 -4.797 1.00 0.00 C +ATOM 17 N6 A A 1 -2.398 -6.797 -4.953 1.00 0.00 N +ATOM 18 H61 A A 1 -1.874 -6.497 -4.140 1.00 0.00 H +ATOM 19 H62 A A 1 -2.351 -6.456 -5.890 1.00 0.00 H +ATOM 20 N1 A A 1 -3.446 -8.212 -3.589 1.00 0.00 N +ATOM 21 C2 A A 1 -4.355 -9.210 -3.385 1.00 0.00 C +ATOM 22 H2 A A 1 -4.406 -9.651 -2.363 1.00 0.00 H +ATOM 23 N3 A A 1 -5.093 -9.942 -4.259 1.00 0.00 N +ATOM 24 C4 A A 1 -5.001 -9.372 -5.463 1.00 0.00 C +ATOM 25 C3' A A 1 -8.783 -10.743 -7.701 1.00 0.00 C +ATOM 26 H3' A A 1 -8.807 -9.647 -7.976 1.00 0.00 H +ATOM 27 C2' A A 1 -8.076 -10.978 -6.326 1.00 0.00 C +ATOM 28 H2' A A 1 -8.399 -10.120 -5.729 1.00 0.00 H +ATOM 29 O2' A A 1 -8.341 -12.250 -5.773 1.00 0.00 O +ATOM 30 HO2' A A 1 -7.457 -12.699 -5.815 1.00 0.00 H +ATOM 31 O3' A A 1 -10.073 -11.381 -7.674 1.00 0.00 O +ATOM 32 P A A 2 -11.456 -10.747 -8.245 1.00 0.00 P +ATOM 33 OP1 A A 2 -12.584 -11.046 -7.321 1.00 0.00 O +ATOM 34 OP2 A A 2 -11.595 -11.245 -9.640 1.00 0.00 O +ATOM 35 O5' A A 2 -11.351 -9.143 -8.411 1.00 0.00 O +ATOM 36 C5' A A 2 -11.620 -8.226 -7.324 1.00 0.00 C +ATOM 37 H5' A A 2 -10.780 -8.367 -6.743 1.00 0.00 H +ATOM 38 H5'' A A 2 -12.507 -8.513 -6.713 1.00 0.00 H +ATOM 39 C4' A A 2 -11.741 -6.731 -7.762 1.00 0.00 C +ATOM 40 H4' A A 2 -12.201 -6.754 -8.737 1.00 0.00 H +ATOM 41 O4' A A 2 -12.399 -5.874 -6.875 1.00 0.00 O +ATOM 42 C1' A A 2 -11.849 -4.574 -7.082 1.00 0.00 C +ATOM 43 H1' A A 2 -12.592 -3.889 -7.551 1.00 0.00 H +ATOM 44 N9 A A 2 -11.580 -3.877 -5.719 1.00 0.00 N +ATOM 45 C8 A A 2 -12.600 -3.876 -4.785 1.00 0.00 C +ATOM 46 H8 A A 2 -13.481 -4.482 -4.891 1.00 0.00 H +ATOM 47 N7 A A 2 -12.660 -2.908 -3.923 1.00 0.00 N +ATOM 48 C5 A A 2 -11.380 -2.274 -4.190 1.00 0.00 C +ATOM 49 C6 A A 2 -10.558 -1.286 -3.568 1.00 0.00 C +ATOM 50 N6 A A 2 -10.867 -0.576 -2.524 1.00 0.00 N +ATOM 51 H61 A A 2 -10.194 0.094 -2.169 1.00 0.00 H +ATOM 52 H62 A A 2 -11.536 -1.021 -1.851 1.00 0.00 H +ATOM 53 N1 A A 2 -9.455 -0.844 -4.130 1.00 0.00 N +ATOM 54 C2 A A 2 -9.041 -1.468 -5.199 1.00 0.00 C +ATOM 55 H2 A A 2 -8.104 -1.244 -5.651 1.00 0.00 H +ATOM 56 N3 A A 2 -9.707 -2.346 -5.948 1.00 0.00 N +ATOM 57 C4 A A 2 -10.825 -2.789 -5.338 1.00 0.00 C +ATOM 58 C3' A A 2 -10.388 -6.094 -7.869 1.00 0.00 C +ATOM 59 H3' A A 2 -9.983 -6.113 -6.885 1.00 0.00 H +ATOM 60 C2' A A 2 -10.710 -4.612 -8.068 1.00 0.00 C +ATOM 61 H2' A A 2 -9.825 -3.983 -7.887 1.00 0.00 H +ATOM 62 O2' A A 2 -11.267 -4.229 -9.384 1.00 0.00 O +ATOM 63 HO2' A A 2 -10.905 -3.364 -9.560 1.00 0.00 H +ATOM 64 O3' A A 2 -9.534 -6.705 -8.791 1.00 0.00 O +ATOM 65 P A A 3 -7.937 -6.420 -8.618 1.00 0.00 P +ATOM 66 OP1 A A 3 -7.745 -5.022 -9.009 1.00 0.00 O +ATOM 67 OP2 A A 3 -7.369 -7.518 -9.409 1.00 0.00 O +ATOM 68 O5' A A 3 -7.557 -6.649 -6.997 1.00 0.00 O +ATOM 69 C5' A A 3 -7.494 -5.576 -6.000 1.00 0.00 C +ATOM 70 H5' A A 3 -8.475 -5.080 -5.927 1.00 0.00 H +ATOM 71 H5'' A A 3 -6.784 -4.802 -6.203 1.00 0.00 H +ATOM 72 C4' A A 3 -7.141 -6.184 -4.680 1.00 0.00 C +ATOM 73 H4' A A 3 -7.199 -7.250 -4.700 1.00 0.00 H +ATOM 74 O4' A A 3 -5.817 -5.772 -4.344 1.00 0.00 O +ATOM 75 C1' A A 3 -5.718 -5.945 -2.929 1.00 0.00 C +ATOM 76 H1' A A 3 -5.054 -6.825 -2.740 1.00 0.00 H +ATOM 77 N9 A A 3 -5.039 -4.883 -2.259 1.00 0.00 N +ATOM 78 C8 A A 3 -3.792 -4.982 -1.746 1.00 0.00 C +ATOM 79 H8 A A 3 -3.130 -5.794 -1.901 1.00 0.00 H +ATOM 80 N7 A A 3 -3.416 -3.881 -1.147 1.00 0.00 N +ATOM 81 C5 A A 3 -4.527 -3.039 -1.151 1.00 0.00 C +ATOM 82 C6 A A 3 -4.904 -1.751 -0.661 1.00 0.00 C +ATOM 83 N6 A A 3 -4.020 -1.051 0.012 1.00 0.00 N +ATOM 84 H61 A A 3 -4.248 -0.142 0.320 1.00 0.00 H +ATOM 85 H62 A A 3 -3.048 -1.300 -0.045 1.00 0.00 H +ATOM 86 N1 A A 3 -6.079 -1.148 -1.027 1.00 0.00 N +ATOM 87 C2 A A 3 -6.825 -1.710 -1.922 1.00 0.00 C +ATOM 88 H2 A A 3 -7.784 -1.215 -2.130 1.00 0.00 H +ATOM 89 N3 A A 3 -6.597 -2.954 -2.413 1.00 0.00 N +ATOM 90 C4 A A 3 -5.465 -3.584 -2.045 1.00 0.00 C +ATOM 91 C3' A A 3 -8.046 -5.771 -3.429 1.00 0.00 C +ATOM 92 H3' A A 3 -8.043 -4.706 -3.418 1.00 0.00 H +ATOM 93 C2' A A 3 -7.065 -6.333 -2.390 1.00 0.00 C +ATOM 94 H2' A A 3 -7.191 -5.863 -1.446 1.00 0.00 H +ATOM 95 O2' A A 3 -7.082 -7.732 -2.248 1.00 0.00 O +ATOM 96 HO2' A A 3 -6.606 -7.995 -1.516 1.00 0.00 H +ATOM 97 O3' A A 3 -9.446 -6.142 -3.458 1.00 0.00 O +ATOM 98 P C A 4 -10.502 -6.013 -2.147 1.00 0.00 P +ATOM 99 OP1 C A 4 -9.999 -6.767 -0.993 1.00 0.00 O +ATOM 100 OP2 C A 4 -11.863 -6.316 -2.620 1.00 0.00 O +ATOM 101 O5' C A 4 -10.596 -4.519 -1.534 1.00 0.00 O +ATOM 102 C5' C A 4 -9.578 -3.859 -0.722 1.00 0.00 C +ATOM 103 H5' C A 4 -9.513 -2.804 -1.039 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.567 -4.351 -0.850 1.00 0.00 H +ATOM 105 C4' C A 4 -10.031 -3.916 0.796 1.00 0.00 C +ATOM 106 H4' C A 4 -10.777 -4.730 0.933 1.00 0.00 H +ATOM 107 O4' C A 4 -8.921 -4.318 1.566 1.00 0.00 O +ATOM 108 C1' C A 4 -8.900 -3.856 2.926 1.00 0.00 C +ATOM 109 H1' C A 4 -9.211 -4.596 3.637 1.00 0.00 H +ATOM 110 N1 C A 4 -7.488 -3.566 3.413 1.00 0.00 N +ATOM 111 C6 C A 4 -6.555 -3.029 2.573 1.00 0.00 C +ATOM 112 H6 C A 4 -6.960 -2.807 1.583 1.00 0.00 H +ATOM 113 C5 C A 4 -5.228 -2.925 2.846 1.00 0.00 C +ATOM 114 H5 C A 4 -4.525 -2.475 2.139 1.00 0.00 H +ATOM 115 C4 C A 4 -4.804 -3.358 4.158 1.00 0.00 C +ATOM 116 N4 C A 4 -3.536 -3.239 4.553 1.00 0.00 N +ATOM 117 H41 C A 4 -3.177 -3.726 5.333 1.00 0.00 H +ATOM 118 H42 C A 4 -2.804 -2.922 3.890 1.00 0.00 H +ATOM 119 N3 C A 4 -5.705 -3.817 5.010 1.00 0.00 N +ATOM 120 C2 C A 4 -7.026 -4.004 4.682 1.00 0.00 C +ATOM 121 O2 C A 4 -7.744 -4.545 5.505 1.00 0.00 O +ATOM 122 C3' C A 4 -10.511 -2.613 1.527 1.00 0.00 C +ATOM 123 H3' C A 4 -10.086 -1.746 0.911 1.00 0.00 H +ATOM 124 C2' C A 4 -9.830 -2.649 2.915 1.00 0.00 C +ATOM 125 H2' C A 4 -9.265 -1.682 3.058 1.00 0.00 H +ATOM 126 O2' C A 4 -10.722 -2.695 4.083 1.00 0.00 O +ATOM 127 HO2' C A 4 -10.167 -2.892 4.804 1.00 0.00 H +ATOM 128 O3' C A 4 -11.953 -2.566 1.678 1.00 0.00 O +ATOM 129 P G A 5 -12.801 -1.298 1.100 1.00 0.00 P +ATOM 130 OP1 G A 5 -14.259 -1.732 1.085 1.00 0.00 O +ATOM 131 OP2 G A 5 -12.224 -0.948 -0.239 1.00 0.00 O +ATOM 132 O5' G A 5 -12.735 -0.055 2.025 1.00 0.00 O +ATOM 133 C5' G A 5 -11.542 0.678 2.382 1.00 0.00 C +ATOM 134 H5' G A 5 -10.941 0.053 3.080 1.00 0.00 H +ATOM 135 H5'' G A 5 -11.823 1.459 2.998 1.00 0.00 H +ATOM 136 C4' G A 5 -10.612 1.225 1.328 1.00 0.00 C +ATOM 137 H4' G A 5 -11.037 1.086 0.356 1.00 0.00 H +ATOM 138 O4' G A 5 -9.401 0.526 1.365 1.00 0.00 O +ATOM 139 C1' G A 5 -8.459 1.267 2.105 1.00 0.00 C +ATOM 140 H1' G A 5 -8.360 0.914 3.117 1.00 0.00 H +ATOM 141 N9 G A 5 -7.076 1.339 1.478 1.00 0.00 N +ATOM 142 C8 G A 5 -5.935 0.792 2.062 1.00 0.00 C +ATOM 143 H8 G A 5 -6.053 0.062 2.883 1.00 0.00 H +ATOM 144 N7 G A 5 -4.806 1.184 1.485 1.00 0.00 N +ATOM 145 C5 G A 5 -5.253 2.083 0.504 1.00 0.00 C +ATOM 146 C6 G A 5 -4.568 2.950 -0.380 1.00 0.00 C +ATOM 147 O6 G A 5 -3.354 3.320 -0.380 1.00 0.00 O +ATOM 148 N1 G A 5 -5.349 3.581 -1.302 1.00 0.00 N +ATOM 149 H1 G A 5 -4.975 4.336 -1.829 1.00 0.00 H +ATOM 150 C2 G A 5 -6.686 3.461 -1.266 1.00 0.00 C +ATOM 151 N2 G A 5 -7.344 4.415 -1.828 1.00 0.00 N +ATOM 152 H21 G A 5 -8.323 4.490 -1.537 1.00 0.00 H +ATOM 153 H22 G A 5 -6.812 5.022 -2.420 1.00 0.00 H +ATOM 154 N3 G A 5 -7.368 2.800 -0.407 1.00 0.00 N +ATOM 155 C4 G A 5 -6.638 2.002 0.409 1.00 0.00 C +ATOM 156 C3' G A 5 -10.193 2.697 1.269 1.00 0.00 C +ATOM 157 H3' G A 5 -9.838 2.818 0.191 1.00 0.00 H +ATOM 158 C2' G A 5 -9.068 2.659 2.276 1.00 0.00 C +ATOM 159 H2' G A 5 -8.281 3.386 2.039 1.00 0.00 H +ATOM 160 O2' G A 5 -9.493 2.666 3.663 1.00 0.00 O +ATOM 161 HO2' G A 5 -10.244 3.249 3.640 1.00 0.00 H +ATOM 162 O3' G A 5 -11.135 3.729 1.507 1.00 0.00 O +ATOM 163 P U A 6 -10.751 5.257 1.152 1.00 0.00 P +ATOM 164 OP1 U A 6 -12.043 6.030 1.223 1.00 0.00 O +ATOM 165 OP2 U A 6 -9.956 5.313 -0.077 1.00 0.00 O +ATOM 166 O5' U A 6 -9.778 5.557 2.450 1.00 0.00 O +ATOM 167 C5' U A 6 -8.980 6.743 2.407 1.00 0.00 C +ATOM 168 H5' U A 6 -9.618 7.662 2.305 1.00 0.00 H +ATOM 169 H5'' U A 6 -8.302 6.630 1.534 1.00 0.00 H +ATOM 170 C4' U A 6 -8.135 6.845 3.707 1.00 0.00 C +ATOM 171 H4' U A 6 -8.940 6.661 4.524 1.00 0.00 H +ATOM 172 O4' U A 6 -7.122 5.880 3.714 1.00 0.00 O +ATOM 173 C1' U A 6 -6.258 6.143 4.856 1.00 0.00 C +ATOM 174 H1' U A 6 -6.593 5.547 5.629 1.00 0.00 H +ATOM 175 N1 U A 6 -4.826 5.652 4.477 1.00 0.00 N +ATOM 176 C6 U A 6 -4.661 4.650 3.611 1.00 0.00 C +ATOM 177 H6 U A 6 -5.598 4.184 3.185 1.00 0.00 H +ATOM 178 C5 U A 6 -3.426 4.181 3.280 1.00 0.00 C +ATOM 179 H5 U A 6 -3.241 3.307 2.706 1.00 0.00 H +ATOM 180 C4 U A 6 -2.244 4.762 3.803 1.00 0.00 C +ATOM 181 O4 U A 6 -1.133 4.446 3.409 1.00 0.00 O +ATOM 182 N3 U A 6 -2.480 5.638 4.813 1.00 0.00 N +ATOM 183 H3 U A 6 -1.701 5.966 5.389 1.00 0.00 H +ATOM 184 C2 U A 6 -3.716 6.113 5.169 1.00 0.00 C +ATOM 185 O2 U A 6 -3.771 6.854 6.139 1.00 0.00 O +ATOM 186 C3' U A 6 -7.314 8.079 4.133 1.00 0.00 C +ATOM 187 H3' U A 6 -6.716 8.354 3.267 1.00 0.00 H +ATOM 188 C2' U A 6 -6.387 7.662 5.273 1.00 0.00 C +ATOM 189 H2' U A 6 -5.491 8.240 5.309 1.00 0.00 H +ATOM 190 O2' U A 6 -7.035 7.649 6.576 1.00 0.00 O +ATOM 191 HO2' U A 6 -6.583 6.964 7.083 1.00 0.00 H +ATOM 192 O3' U A 6 -8.100 9.338 4.417 1.00 0.00 O +ATOM 193 P A A 7 -7.524 10.827 4.640 1.00 0.00 P +ATOM 194 OP1 A A 7 -6.133 10.902 5.120 1.00 0.00 O +ATOM 195 OP2 A A 7 -8.425 11.705 5.458 1.00 0.00 O +ATOM 196 O5' A A 7 -7.650 11.419 3.073 1.00 0.00 O +ATOM 197 C5' A A 7 -6.616 11.327 2.115 1.00 0.00 C +ATOM 198 H5' A A 7 -7.159 11.388 1.119 1.00 0.00 H +ATOM 199 H5'' A A 7 -6.103 10.340 2.198 1.00 0.00 H +ATOM 200 C4' A A 7 -5.603 12.484 2.200 1.00 0.00 C +ATOM 201 H4' A A 7 -6.157 13.298 2.597 1.00 0.00 H +ATOM 202 O4' A A 7 -4.520 12.095 3.063 1.00 0.00 O +ATOM 203 C1' A A 7 -3.365 11.713 2.335 1.00 0.00 C +ATOM 204 H1' A A 7 -2.419 11.929 2.861 1.00 0.00 H +ATOM 205 N9 A A 7 -3.483 10.263 2.106 1.00 0.00 N +ATOM 206 C8 A A 7 -3.954 9.337 3.000 1.00 0.00 C +ATOM 207 H8 A A 7 -4.466 9.687 3.903 1.00 0.00 H +ATOM 208 N7 A A 7 -3.716 8.062 2.694 1.00 0.00 N +ATOM 209 C5 A A 7 -3.045 8.225 1.490 1.00 0.00 C +ATOM 210 C6 A A 7 -2.522 7.294 0.558 1.00 0.00 C +ATOM 211 N6 A A 7 -2.603 5.988 0.737 1.00 0.00 N +ATOM 212 H61 A A 7 -2.229 5.429 0.003 1.00 0.00 H +ATOM 213 H62 A A 7 -2.864 5.581 1.578 1.00 0.00 H +ATOM 214 N1 A A 7 -1.992 7.679 -0.596 1.00 0.00 N +ATOM 215 C2 A A 7 -2.016 8.978 -0.882 1.00 0.00 C +ATOM 216 H2 A A 7 -1.568 9.277 -1.812 1.00 0.00 H +ATOM 217 N3 A A 7 -2.517 9.948 -0.110 1.00 0.00 N +ATOM 218 C4 A A 7 -3.007 9.527 1.097 1.00 0.00 C +ATOM 219 C3' A A 7 -4.963 12.987 0.818 1.00 0.00 C +ATOM 220 H3' A A 7 -5.318 12.327 0.077 1.00 0.00 H +ATOM 221 C2' A A 7 -3.429 12.696 1.100 1.00 0.00 C +ATOM 222 H2' A A 7 -2.907 12.228 0.259 1.00 0.00 H +ATOM 223 O2' A A 7 -2.599 13.813 1.542 1.00 0.00 O +ATOM 224 HO2' A A 7 -3.103 14.638 1.342 1.00 0.00 H +ATOM 225 O3' A A 7 -5.150 14.328 0.483 1.00 0.00 O +ATOM 226 P A A 8 -5.686 14.732 -0.945 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.851 16.224 -1.016 1.00 0.00 O +ATOM 228 OP2 A A 8 -6.851 13.902 -1.212 1.00 0.00 O +ATOM 229 O5' A A 8 -4.526 14.263 -1.984 1.00 0.00 O +ATOM 230 C5' A A 8 -4.332 12.988 -2.534 1.00 0.00 C +ATOM 231 H5' A A 8 -3.274 12.699 -2.298 1.00 0.00 H +ATOM 232 H5'' A A 8 -4.911 12.209 -2.139 1.00 0.00 H +ATOM 233 C4' A A 8 -4.546 12.916 -4.076 1.00 0.00 C +ATOM 234 H4' A A 8 -3.702 13.384 -4.634 1.00 0.00 H +ATOM 235 O4' A A 8 -4.471 11.540 -4.437 1.00 0.00 O +ATOM 236 C1' A A 8 -5.789 10.978 -4.488 1.00 0.00 C +ATOM 237 H1' A A 8 -5.817 10.374 -5.466 1.00 0.00 H +ATOM 238 N9 A A 8 -5.996 10.076 -3.302 1.00 0.00 N +ATOM 239 C8 A A 8 -6.550 10.393 -2.066 1.00 0.00 C +ATOM 240 H8 A A 8 -7.009 11.345 -1.753 1.00 0.00 H +ATOM 241 N7 A A 8 -6.503 9.444 -1.184 1.00 0.00 N +ATOM 242 C5 A A 8 -5.881 8.445 -1.845 1.00 0.00 C +ATOM 243 C6 A A 8 -5.598 7.108 -1.522 1.00 0.00 C +ATOM 244 N6 A A 8 -5.700 6.644 -0.286 1.00 0.00 N +ATOM 245 H61 A A 8 -5.500 5.685 -0.100 1.00 0.00 H +ATOM 246 H62 A A 8 -5.985 7.229 0.525 1.00 0.00 H +ATOM 247 N1 A A 8 -5.180 6.242 -2.501 1.00 0.00 N +ATOM 248 C2 A A 8 -4.819 6.737 -3.689 1.00 0.00 C +ATOM 249 H2 A A 8 -4.320 6.094 -4.396 1.00 0.00 H +ATOM 250 N3 A A 8 -4.997 7.971 -4.102 1.00 0.00 N +ATOM 251 C4 A A 8 -5.642 8.761 -3.161 1.00 0.00 C +ATOM 252 C3' A A 8 -5.855 13.423 -4.614 1.00 0.00 C +ATOM 253 H3' A A 8 -6.408 14.068 -3.925 1.00 0.00 H +ATOM 254 C2' A A 8 -6.748 12.143 -4.675 1.00 0.00 C +ATOM 255 H2' A A 8 -7.442 12.100 -3.858 1.00 0.00 H +ATOM 256 O2' A A 8 -7.477 11.984 -5.934 1.00 0.00 O +ATOM 257 HO2' A A 8 -8.001 11.223 -5.738 1.00 0.00 H +ATOM 258 O3' A A 8 -5.651 14.150 -5.819 1.00 0.00 O +ATOM 259 HO3' A A 8 -5.161 13.592 -6.376 1.00 0.00 H TER 260 A A 8 -ATOM 261 HO5' A B 1 4.129 6.986 6.594 1.00 0.00 H -ATOM 262 O5' A B 1 3.394 6.579 7.077 1.00 0.00 O -ATOM 263 C5' A B 1 2.336 7.151 6.345 1.00 0.00 C -ATOM 264 H5' A B 1 2.128 6.597 5.409 1.00 0.00 H -ATOM 265 H5'' A B 1 2.547 8.101 6.280 1.00 0.00 H -ATOM 266 C4' A B 1 0.954 7.114 7.068 1.00 0.00 C -ATOM 267 H4' A B 1 0.381 7.928 6.604 1.00 0.00 H -ATOM 268 O4' A B 1 0.323 5.854 6.815 1.00 0.00 O -ATOM 269 C1' A B 1 0.292 5.154 8.037 1.00 0.00 C -ATOM 270 H1' A B 1 -0.769 5.065 8.462 1.00 0.00 H -ATOM 271 N9 A B 1 0.717 3.755 7.615 1.00 0.00 N -ATOM 272 C8 A B 1 1.951 3.210 7.922 1.00 0.00 C -ATOM 273 H8 A B 1 2.602 3.684 8.649 1.00 0.00 H -ATOM 274 N7 A B 1 2.222 2.056 7.333 1.00 0.00 N -ATOM 275 C5 A B 1 1.082 1.858 6.509 1.00 0.00 C -ATOM 276 C6 A B 1 0.719 0.825 5.576 1.00 0.00 C -ATOM 277 N6 A B 1 1.411 -0.287 5.472 1.00 0.00 N -ATOM 278 H61 A B 1 1.267 -0.890 4.680 1.00 0.00 H -ATOM 279 H62 A B 1 2.101 -0.347 6.045 1.00 0.00 H -ATOM 280 N1 A B 1 -0.403 0.970 4.881 1.00 0.00 N -ATOM 281 C2 A B 1 -1.226 2.045 5.120 1.00 0.00 C -ATOM 282 H2 A B 1 -1.974 2.179 4.330 1.00 0.00 H -ATOM 283 N3 A B 1 -0.940 3.082 5.955 1.00 0.00 N -ATOM 284 C4 A B 1 0.205 2.916 6.626 1.00 0.00 C -ATOM 285 C3' A B 1 1.111 7.434 8.532 1.00 0.00 C -ATOM 286 H3' A B 1 2.062 7.933 8.696 1.00 0.00 H -ATOM 287 C2' A B 1 1.114 5.953 9.057 1.00 0.00 C -ATOM 288 H2' A B 1 2.097 5.652 8.962 1.00 0.00 H -ATOM 289 O2' A B 1 0.729 5.684 10.433 1.00 0.00 O -ATOM 290 HO2' A B 1 0.196 4.892 10.483 1.00 0.00 H -ATOM 291 O3' A B 1 0.048 8.193 9.141 1.00 0.00 O -ATOM 292 P A B 2 -0.061 9.803 9.089 1.00 0.00 P -ATOM 293 OP1 A B 2 1.253 10.477 9.158 1.00 0.00 O -ATOM 294 OP2 A B 2 -1.083 10.274 10.126 1.00 0.00 O -ATOM 295 O5' A B 2 -0.720 10.090 7.655 1.00 0.00 O -ATOM 296 C5' A B 2 0.091 10.566 6.570 1.00 0.00 C -ATOM 297 H5' A B 2 0.991 9.953 6.390 1.00 0.00 H -ATOM 298 H5'' A B 2 0.559 11.527 6.871 1.00 0.00 H -ATOM 299 C4' A B 2 -0.689 10.694 5.267 1.00 0.00 C -ATOM 300 H4' A B 2 -0.037 11.172 4.560 1.00 0.00 H -ATOM 301 O4' A B 2 -1.076 9.363 4.809 1.00 0.00 O -ATOM 302 C1' A B 2 -2.436 9.478 4.542 1.00 0.00 C -ATOM 303 H1' A B 2 -2.591 9.868 3.574 1.00 0.00 H -ATOM 304 N9 A B 2 -3.020 8.166 4.716 1.00 0.00 N -ATOM 305 C8 A B 2 -2.672 7.056 5.477 1.00 0.00 C -ATOM 306 H8 A B 2 -1.840 7.018 6.155 1.00 0.00 H -ATOM 307 N7 A B 2 -3.224 5.889 5.204 1.00 0.00 N -ATOM 308 C5 A B 2 -4.035 6.288 4.194 1.00 0.00 C -ATOM 309 C6 A B 2 -4.861 5.516 3.261 1.00 0.00 C -ATOM 310 N6 A B 2 -5.114 4.269 3.388 1.00 0.00 N -ATOM 311 H61 A B 2 -5.506 3.725 2.581 1.00 0.00 H -ATOM 312 H62 A B 2 -4.619 3.777 4.185 1.00 0.00 H -ATOM 313 N1 A B 2 -5.405 6.048 2.168 1.00 0.00 N -ATOM 314 C2 A B 2 -5.205 7.295 1.940 1.00 0.00 C -ATOM 315 H2 A B 2 -5.780 7.631 1.110 1.00 0.00 H -ATOM 316 N3 A B 2 -4.585 8.158 2.734 1.00 0.00 N -ATOM 317 C4 A B 2 -3.909 7.543 3.765 1.00 0.00 C -ATOM 318 C3' A B 2 -1.946 11.579 5.520 1.00 0.00 C -ATOM 319 H3' A B 2 -1.898 12.238 6.406 1.00 0.00 H -ATOM 320 C2' A B 2 -2.933 10.447 5.631 1.00 0.00 C -ATOM 321 H2' A B 2 -2.794 10.044 6.589 1.00 0.00 H -ATOM 322 O2' A B 2 -4.288 10.835 5.623 1.00 0.00 O -ATOM 323 HO2' A B 2 -4.795 10.000 5.730 1.00 0.00 H -ATOM 324 O3' A B 2 -2.261 12.419 4.407 1.00 0.00 O -ATOM 325 P A B 3 -1.373 13.518 3.620 1.00 0.00 P -ATOM 326 OP1 A B 3 -0.206 13.815 4.402 1.00 0.00 O -ATOM 327 OP2 A B 3 -2.297 14.670 3.268 1.00 0.00 O -ATOM 328 O5' A B 3 -0.970 12.769 2.265 1.00 0.00 O -ATOM 329 C5' A B 3 -1.903 12.129 1.440 1.00 0.00 C -ATOM 330 H5' A B 3 -2.578 12.894 0.967 1.00 0.00 H -ATOM 331 H5'' A B 3 -2.383 11.326 2.025 1.00 0.00 H -ATOM 332 C4' A B 3 -1.070 11.493 0.236 1.00 0.00 C -ATOM 333 H4' A B 3 -0.514 12.247 -0.365 1.00 0.00 H -ATOM 334 O4' A B 3 -0.126 10.451 0.569 1.00 0.00 O -ATOM 335 C1' A B 3 -0.174 9.376 -0.298 1.00 0.00 C -ATOM 336 H1' A B 3 0.826 9.182 -0.730 1.00 0.00 H -ATOM 337 N9 A B 3 -0.638 8.240 0.477 1.00 0.00 N -ATOM 338 C8 A B 3 -1.924 7.692 0.556 1.00 0.00 C -ATOM 339 H8 A B 3 -2.796 7.988 -0.102 1.00 0.00 H -ATOM 340 N7 A B 3 -2.077 6.742 1.465 1.00 0.00 N -ATOM 341 C5 A B 3 -0.757 6.569 1.985 1.00 0.00 C -ATOM 342 C6 A B 3 -0.141 5.763 2.976 1.00 0.00 C -ATOM 343 N6 A B 3 -0.768 4.817 3.600 1.00 0.00 N -ATOM 344 H61 A B 3 -0.170 4.322 4.226 1.00 0.00 H -ATOM 345 H62 A B 3 -1.735 5.051 3.835 1.00 0.00 H -ATOM 346 N1 A B 3 1.117 5.883 3.244 1.00 0.00 N -ATOM 347 C2 A B 3 1.809 6.790 2.591 1.00 0.00 C -ATOM 348 H2 A B 3 2.871 6.844 2.851 1.00 0.00 H -ATOM 349 N3 A B 3 1.436 7.604 1.720 1.00 0.00 N -ATOM 350 C4 A B 3 0.147 7.452 1.358 1.00 0.00 C -ATOM 351 C3' A B 3 -2.059 10.821 -0.625 1.00 0.00 C -ATOM 352 H3' A B 3 -2.630 10.113 -0.089 1.00 0.00 H -ATOM 353 C2' A B 3 -1.089 9.838 -1.428 1.00 0.00 C -ATOM 354 H2' A B 3 -1.613 8.993 -1.881 1.00 0.00 H -ATOM 355 O2' A B 3 -0.241 10.546 -2.313 1.00 0.00 O -ATOM 356 HO2' A B 3 -0.411 10.161 -3.206 1.00 0.00 H -ATOM 357 O3' A B 3 -2.826 11.761 -1.456 1.00 0.00 O -ATOM 358 HO3' A B 3 -3.325 11.232 -2.060 1.00 0.00 H +ATOM 261 HO5' A B 1 1.017 -9.607 14.166 1.00 0.00 H +ATOM 262 O5' A B 1 1.065 -9.456 13.214 1.00 0.00 O +ATOM 263 C5' A B 1 0.710 -8.099 12.977 1.00 0.00 C +ATOM 264 H5' A B 1 1.622 -7.517 12.999 1.00 0.00 H +ATOM 265 H5'' A B 1 0.062 -7.773 13.791 1.00 0.00 H +ATOM 266 C4' A B 1 -0.084 -7.799 11.670 1.00 0.00 C +ATOM 267 H4' A B 1 -0.488 -6.794 11.788 1.00 0.00 H +ATOM 268 O4' A B 1 0.686 -7.743 10.422 1.00 0.00 O +ATOM 269 C1' A B 1 -0.292 -8.123 9.456 1.00 0.00 C +ATOM 270 H1' A B 1 -1.070 -7.388 9.457 1.00 0.00 H +ATOM 271 N9 A B 1 0.127 -8.103 8.039 1.00 0.00 N +ATOM 272 C8 A B 1 -0.252 -7.145 7.109 1.00 0.00 C +ATOM 273 H8 A B 1 -1.140 -6.520 7.302 1.00 0.00 H +ATOM 274 N7 A B 1 0.492 -7.184 5.990 1.00 0.00 N +ATOM 275 C5 A B 1 1.443 -8.156 6.242 1.00 0.00 C +ATOM 276 C6 A B 1 2.595 -8.478 5.508 1.00 0.00 C +ATOM 277 N6 A B 1 3.037 -7.801 4.446 1.00 0.00 N +ATOM 278 H61 A B 1 3.960 -7.945 4.084 1.00 0.00 H +ATOM 279 H62 A B 1 2.648 -6.883 4.314 1.00 0.00 H +ATOM 280 N1 A B 1 3.334 -9.581 5.928 1.00 0.00 N +ATOM 281 C2 A B 1 3.014 -10.038 7.119 1.00 0.00 C +ATOM 282 H2 A B 1 3.744 -10.722 7.426 1.00 0.00 H +ATOM 283 N3 A B 1 2.079 -9.682 7.993 1.00 0.00 N +ATOM 284 C4 A B 1 1.273 -8.708 7.467 1.00 0.00 C +ATOM 285 C3' A B 1 -1.316 -8.725 11.421 1.00 0.00 C +ATOM 286 H3' A B 1 -1.382 -9.510 12.240 1.00 0.00 H +ATOM 287 C2' A B 1 -0.864 -9.393 10.122 1.00 0.00 C +ATOM 288 H2' A B 1 -0.060 -10.062 10.378 1.00 0.00 H +ATOM 289 O2' A B 1 -1.797 -10.236 9.427 1.00 0.00 O +ATOM 290 HO2' A B 1 -2.385 -9.646 8.950 1.00 0.00 H +ATOM 291 O3' A B 1 -2.519 -7.929 11.230 1.00 0.00 O +ATOM 292 P A B 2 -3.273 -7.130 12.467 1.00 0.00 P +ATOM 293 OP1 A B 2 -2.426 -6.888 13.661 1.00 0.00 O +ATOM 294 OP2 A B 2 -4.574 -7.881 12.737 1.00 0.00 O +ATOM 295 O5' A B 2 -3.738 -5.655 11.838 1.00 0.00 O +ATOM 296 C5' A B 2 -2.835 -4.657 11.284 1.00 0.00 C +ATOM 297 H5' A B 2 -1.795 -4.959 11.429 1.00 0.00 H +ATOM 298 H5'' A B 2 -2.952 -3.720 11.796 1.00 0.00 H +ATOM 299 C4' A B 2 -3.077 -4.542 9.814 1.00 0.00 C +ATOM 300 H4' A B 2 -3.330 -5.470 9.372 1.00 0.00 H +ATOM 301 O4' A B 2 -4.088 -3.553 9.467 1.00 0.00 O +ATOM 302 C1' A B 2 -3.870 -3.158 8.131 1.00 0.00 C +ATOM 303 H1' A B 2 -4.490 -3.719 7.504 1.00 0.00 H +ATOM 304 N9 A B 2 -4.019 -1.747 7.723 1.00 0.00 N +ATOM 305 C8 A B 2 -4.813 -1.186 6.781 1.00 0.00 C +ATOM 306 H8 A B 2 -5.629 -1.822 6.328 1.00 0.00 H +ATOM 307 N7 A B 2 -4.574 0.078 6.572 1.00 0.00 N +ATOM 308 C5 A B 2 -3.533 0.396 7.443 1.00 0.00 C +ATOM 309 C6 A B 2 -2.800 1.610 7.734 1.00 0.00 C +ATOM 310 N6 A B 2 -2.981 2.745 7.158 1.00 0.00 N +ATOM 311 H61 A B 2 -2.273 3.444 7.498 1.00 0.00 H +ATOM 312 H62 A B 2 -3.684 2.915 6.473 1.00 0.00 H +ATOM 313 N1 A B 2 -1.764 1.587 8.581 1.00 0.00 N +ATOM 314 C2 A B 2 -1.467 0.417 9.175 1.00 0.00 C +ATOM 315 H2 A B 2 -0.684 0.445 9.897 1.00 0.00 H +ATOM 316 N3 A B 2 -2.147 -0.737 9.004 1.00 0.00 N +ATOM 317 C4 A B 2 -3.154 -0.686 8.103 1.00 0.00 C +ATOM 318 C3' A B 2 -1.840 -3.916 9.216 1.00 0.00 C +ATOM 319 H3' A B 2 -1.699 -3.043 9.825 1.00 0.00 H +ATOM 320 C2' A B 2 -2.423 -3.611 7.815 1.00 0.00 C +ATOM 321 H2' A B 2 -1.912 -2.803 7.314 1.00 0.00 H +ATOM 322 O2' A B 2 -2.645 -4.751 6.997 1.00 0.00 O +ATOM 323 HO2' A B 2 -3.046 -4.449 6.198 1.00 0.00 H +ATOM 324 O3' A B 2 -0.630 -4.707 9.278 1.00 0.00 O +ATOM 325 P A B 3 0.725 -3.859 9.012 1.00 0.00 P +ATOM 326 OP1 A B 3 1.786 -4.458 9.796 1.00 0.00 O +ATOM 327 OP2 A B 3 0.599 -2.396 9.069 1.00 0.00 O +ATOM 328 O5' A B 3 1.055 -4.266 7.440 1.00 0.00 O +ATOM 329 C5' A B 3 0.633 -3.501 6.314 1.00 0.00 C +ATOM 330 H5' A B 3 0.829 -2.482 6.424 1.00 0.00 H +ATOM 331 H5'' A B 3 -0.438 -3.724 6.254 1.00 0.00 H +ATOM 332 C4' A B 3 1.193 -3.984 4.959 1.00 0.00 C +ATOM 333 H4' A B 3 0.857 -4.992 4.708 1.00 0.00 H +ATOM 334 O4' A B 3 0.647 -3.080 3.999 1.00 0.00 O +ATOM 335 C1' A B 3 1.719 -2.310 3.447 1.00 0.00 C +ATOM 336 H1' A B 3 2.088 -2.808 2.515 1.00 0.00 H +ATOM 337 N9 A B 3 1.299 -0.922 3.211 1.00 0.00 N +ATOM 338 C8 A B 3 1.541 0.288 3.878 1.00 0.00 C +ATOM 339 H8 A B 3 2.229 0.289 4.714 1.00 0.00 H +ATOM 340 N7 A B 3 0.955 1.333 3.336 1.00 0.00 N +ATOM 341 C5 A B 3 0.306 0.828 2.249 1.00 0.00 C +ATOM 342 C6 A B 3 -0.510 1.388 1.194 1.00 0.00 C +ATOM 343 N6 A B 3 -1.020 2.605 1.083 1.00 0.00 N +ATOM 344 H61 A B 3 -1.701 2.661 0.290 1.00 0.00 H +ATOM 345 H62 A B 3 -0.976 3.320 1.800 1.00 0.00 H +ATOM 346 N1 A B 3 -0.960 0.614 0.213 1.00 0.00 N +ATOM 347 C2 A B 3 -0.664 -0.702 0.304 1.00 0.00 C +ATOM 348 H2 A B 3 -1.007 -1.283 -0.470 1.00 0.00 H +ATOM 349 N3 A B 3 0.023 -1.325 1.188 1.00 0.00 N +ATOM 350 C4 A B 3 0.541 -0.532 2.178 1.00 0.00 C +ATOM 351 C3' A B 3 2.718 -3.882 4.847 1.00 0.00 C +ATOM 352 H3' A B 3 3.229 -4.050 5.816 1.00 0.00 H +ATOM 353 C2' A B 3 2.913 -2.415 4.389 1.00 0.00 C +ATOM 354 H2' A B 3 2.750 -1.786 5.255 1.00 0.00 H +ATOM 355 O2' A B 3 4.142 -2.014 3.787 1.00 0.00 O +ATOM 356 HO2' A B 3 4.841 -2.444 4.287 1.00 0.00 H +ATOM 357 O3' A B 3 3.004 -4.957 3.886 1.00 0.00 O +ATOM 358 HO3' A B 3 3.917 -4.852 3.554 1.00 0.00 H TER 359 A B 3 -ATOM 360 HO5' C C 1 4.332 -5.047 -9.742 1.00 0.00 H -ATOM 361 O5' C C 1 4.367 -5.900 -10.230 1.00 0.00 O -ATOM 362 C5' C C 1 3.180 -6.020 -10.998 1.00 0.00 C -ATOM 363 H5' C C 1 2.772 -7.109 -10.946 1.00 0.00 H -ATOM 364 H5'' C C 1 3.553 -6.060 -12.064 1.00 0.00 H -ATOM 365 C4' C C 1 2.190 -4.887 -10.817 1.00 0.00 C -ATOM 366 H4' C C 1 1.383 -5.248 -11.438 1.00 0.00 H -ATOM 367 O4' C C 1 1.687 -4.963 -9.454 1.00 0.00 O -ATOM 368 C1' C C 1 0.987 -3.757 -9.291 1.00 0.00 C -ATOM 369 H1' C C 1 0.182 -3.692 -10.050 1.00 0.00 H -ATOM 370 N1 C C 1 0.500 -3.697 -7.879 1.00 0.00 N -ATOM 371 C6 C C 1 0.875 -2.753 -6.893 1.00 0.00 C -ATOM 372 H6 C C 1 1.586 -2.030 -7.086 1.00 0.00 H -ATOM 373 C5 C C 1 0.305 -2.685 -5.708 1.00 0.00 C -ATOM 374 H5 C C 1 0.519 -1.863 -4.987 1.00 0.00 H -ATOM 375 C4 C C 1 -0.706 -3.682 -5.394 1.00 0.00 C -ATOM 376 N4 C C 1 -1.266 -3.720 -4.194 1.00 0.00 N -ATOM 377 H41 C C 1 -2.058 -4.296 -4.035 1.00 0.00 H -ATOM 378 H42 C C 1 -1.121 -3.092 -3.441 1.00 0.00 H -ATOM 379 N3 C C 1 -1.114 -4.540 -6.271 1.00 0.00 N -ATOM 380 C2 C C 1 -0.594 -4.474 -7.509 1.00 0.00 C -ATOM 381 O2 C C 1 -1.095 -5.176 -8.355 1.00 0.00 O -ATOM 382 C3' C C 1 2.508 -3.395 -11.079 1.00 0.00 C -ATOM 383 H3' C C 1 3.576 -3.276 -11.241 1.00 0.00 H -ATOM 384 C2' C C 1 2.105 -2.806 -9.724 1.00 0.00 C -ATOM 385 H2' C C 1 2.996 -2.898 -9.087 1.00 0.00 H -ATOM 386 O2' C C 1 1.712 -1.426 -9.766 1.00 0.00 O -ATOM 387 HO2' C C 1 1.733 -1.035 -8.850 1.00 0.00 H -ATOM 388 O3' C C 1 1.689 -3.058 -12.127 1.00 0.00 O -ATOM 389 P C C 2 1.981 -3.109 -13.728 1.00 0.00 P -ATOM 390 OP1 C C 2 1.263 -4.292 -14.325 1.00 0.00 O -ATOM 391 OP2 C C 2 3.464 -3.105 -14.009 1.00 0.00 O -ATOM 392 O5' C C 2 1.210 -1.751 -14.133 1.00 0.00 O -ATOM 393 C5' C C 2 1.951 -0.551 -13.826 1.00 0.00 C -ATOM 394 H5' C C 2 2.868 -0.451 -14.384 1.00 0.00 H -ATOM 395 H5'' C C 2 2.143 -0.395 -12.783 1.00 0.00 H -ATOM 396 C4' C C 2 1.070 0.572 -14.262 1.00 0.00 C -ATOM 397 H4' C C 2 0.632 0.327 -15.258 1.00 0.00 H -ATOM 398 O4' C C 2 0.102 0.806 -13.264 1.00 0.00 O -ATOM 399 C1' C C 2 -0.357 2.158 -13.204 1.00 0.00 C -ATOM 400 H1' C C 2 -1.355 2.298 -13.631 1.00 0.00 H -ATOM 401 N1 C C 2 -0.423 2.463 -11.766 1.00 0.00 N -ATOM 402 C6 C C 2 0.099 1.707 -10.746 1.00 0.00 C -ATOM 403 H6 C C 2 0.571 0.717 -11.024 1.00 0.00 H -ATOM 404 C5 C C 2 0.139 2.185 -9.472 1.00 0.00 C -ATOM 405 H5 C C 2 0.537 1.548 -8.751 1.00 0.00 H -ATOM 406 C4 C C 2 -0.383 3.469 -9.230 1.00 0.00 C -ATOM 407 N4 C C 2 -0.237 3.910 -8.060 1.00 0.00 N -ATOM 408 H41 C C 2 -0.718 4.752 -7.773 1.00 0.00 H -ATOM 409 H42 C C 2 0.292 3.421 -7.405 1.00 0.00 H -ATOM 410 N3 C C 2 -1.057 4.124 -10.115 1.00 0.00 N -ATOM 411 C2 C C 2 -1.053 3.650 -11.377 1.00 0.00 C -ATOM 412 O2 C C 2 -1.833 4.182 -12.196 1.00 0.00 O -ATOM 413 C3' C C 2 1.846 1.889 -14.279 1.00 0.00 C -ATOM 414 H3' C C 2 2.435 1.796 -13.358 1.00 0.00 H -ATOM 415 C2' C C 2 0.628 2.927 -14.064 1.00 0.00 C -ATOM 416 H2' C C 2 0.914 3.891 -13.699 1.00 0.00 H -ATOM 417 O2' C C 2 -0.045 3.092 -15.277 1.00 0.00 O -ATOM 418 HO2' C C 2 -0.827 3.643 -15.166 1.00 0.00 H -ATOM 419 O3' C C 2 2.714 2.029 -15.426 1.00 0.00 O -ATOM 420 P C C 3 3.435 3.349 -15.937 1.00 0.00 P -ATOM 421 OP1 C C 3 2.840 4.583 -15.320 1.00 0.00 O -ATOM 422 OP2 C C 3 3.597 3.273 -17.389 1.00 0.00 O -ATOM 423 O5' C C 3 4.923 3.298 -15.410 1.00 0.00 O -ATOM 424 C5' C C 3 5.226 3.204 -14.013 1.00 0.00 C -ATOM 425 H5' C C 3 4.891 2.234 -13.672 1.00 0.00 H -ATOM 426 H5'' C C 3 4.533 3.959 -13.529 1.00 0.00 H -ATOM 427 C4' C C 3 6.752 3.438 -13.811 1.00 0.00 C -ATOM 428 H4' C C 3 6.868 4.470 -14.123 1.00 0.00 H -ATOM 429 O4' C C 3 7.047 3.327 -12.402 1.00 0.00 O -ATOM 430 C1' C C 3 7.977 2.232 -12.211 1.00 0.00 C -ATOM 431 H1' C C 3 8.980 2.558 -12.181 1.00 0.00 H -ATOM 432 N1 C C 3 7.581 1.410 -10.972 1.00 0.00 N -ATOM 433 C6 C C 3 6.324 1.274 -10.568 1.00 0.00 C -ATOM 434 H6 C C 3 5.486 1.606 -11.218 1.00 0.00 H -ATOM 435 C5 C C 3 6.026 0.686 -9.373 1.00 0.00 C -ATOM 436 H5 C C 3 5.033 0.556 -9.104 1.00 0.00 H -ATOM 437 C4 C C 3 7.108 0.168 -8.610 1.00 0.00 C -ATOM 438 N4 C C 3 6.913 -0.476 -7.491 1.00 0.00 N -ATOM 439 H41 C C 3 7.704 -0.780 -6.920 1.00 0.00 H -ATOM 440 H42 C C 3 5.945 -0.745 -7.244 1.00 0.00 H -ATOM 441 N3 C C 3 8.372 0.368 -8.988 1.00 0.00 N -ATOM 442 C2 C C 3 8.597 1.132 -10.075 1.00 0.00 C -ATOM 443 O2 C C 3 9.766 1.548 -10.302 1.00 0.00 O -ATOM 444 C3' C C 3 7.704 2.585 -14.562 1.00 0.00 C -ATOM 445 H3' C C 3 7.074 2.194 -15.430 1.00 0.00 H -ATOM 446 C2' C C 3 7.805 1.534 -13.513 1.00 0.00 C -ATOM 447 H2' C C 3 6.870 0.870 -13.535 1.00 0.00 H -ATOM 448 O2' C C 3 8.894 0.653 -13.741 1.00 0.00 O -ATOM 449 HO2' C C 3 8.926 0.099 -12.857 1.00 0.00 H -ATOM 450 O3' C C 3 8.817 3.402 -14.883 1.00 0.00 O -ATOM 451 HO3' C C 3 8.997 3.952 -14.128 1.00 0.00 H +ATOM 360 HO5' C C 1 5.105 -2.490 -7.078 1.00 0.00 H +ATOM 361 O5' C C 1 4.282 -2.773 -7.451 1.00 0.00 O +ATOM 362 C5' C C 1 3.333 -1.706 -7.445 1.00 0.00 C +ATOM 363 H5' C C 1 2.358 -2.177 -7.430 1.00 0.00 H +ATOM 364 H5'' C C 1 3.507 -1.109 -8.342 1.00 0.00 H +ATOM 365 C4' C C 1 3.440 -0.622 -6.283 1.00 0.00 C +ATOM 366 H4' C C 1 2.531 -0.042 -6.399 1.00 0.00 H +ATOM 367 O4' C C 1 3.533 -1.064 -4.918 1.00 0.00 O +ATOM 368 C1' C C 1 4.006 -0.083 -4.003 1.00 0.00 C +ATOM 369 H1' C C 1 3.240 0.627 -3.785 1.00 0.00 H +ATOM 370 N1 C C 1 4.370 -0.542 -2.605 1.00 0.00 N +ATOM 371 C6 C C 1 3.543 -0.124 -1.620 1.00 0.00 C +ATOM 372 H6 C C 1 2.663 0.478 -1.858 1.00 0.00 H +ATOM 373 C5 C C 1 3.842 -0.475 -0.342 1.00 0.00 C +ATOM 374 H5 C C 1 3.189 -0.249 0.499 1.00 0.00 H +ATOM 375 C4 C C 1 4.955 -1.328 -0.112 1.00 0.00 C +ATOM 376 N4 C C 1 5.239 -1.855 1.022 1.00 0.00 N +ATOM 377 H41 C C 1 5.934 -2.506 0.932 1.00 0.00 H +ATOM 378 H42 C C 1 4.616 -1.844 1.844 1.00 0.00 H +ATOM 379 N3 C C 1 5.800 -1.641 -1.128 1.00 0.00 N +ATOM 380 C2 C C 1 5.533 -1.244 -2.405 1.00 0.00 C +ATOM 381 O2 C C 1 6.231 -1.482 -3.364 1.00 0.00 O +ATOM 382 C3' C C 1 4.647 0.330 -6.413 1.00 0.00 C +ATOM 383 H3' C C 1 5.469 -0.173 -6.886 1.00 0.00 H +ATOM 384 C2' C C 1 4.989 0.721 -4.946 1.00 0.00 C +ATOM 385 H2' C C 1 5.953 0.436 -4.688 1.00 0.00 H +ATOM 386 O2' C C 1 4.850 2.086 -4.493 1.00 0.00 O +ATOM 387 HO2' C C 1 4.222 2.027 -3.814 1.00 0.00 H +ATOM 388 O3' C C 1 4.357 1.538 -7.124 1.00 0.00 O +ATOM 389 P C C 2 3.937 1.605 -8.661 1.00 0.00 P +ATOM 390 OP1 C C 2 2.546 1.071 -8.715 1.00 0.00 O +ATOM 391 OP2 C C 2 4.981 0.939 -9.469 1.00 0.00 O +ATOM 392 O5' C C 2 3.869 3.117 -9.233 1.00 0.00 O +ATOM 393 C5' C C 2 5.082 3.861 -9.499 1.00 0.00 C +ATOM 394 H5' C C 2 5.685 3.190 -10.145 1.00 0.00 H +ATOM 395 H5'' C C 2 5.616 4.059 -8.538 1.00 0.00 H +ATOM 396 C4' C C 2 4.756 5.109 -10.370 1.00 0.00 C +ATOM 397 H4' C C 2 4.616 4.698 -11.383 1.00 0.00 H +ATOM 398 O4' C C 2 3.572 5.756 -9.827 1.00 0.00 O +ATOM 399 C1' C C 2 3.961 6.870 -9.012 1.00 0.00 C +ATOM 400 H1' C C 2 3.122 7.566 -9.037 1.00 0.00 H +ATOM 401 N1 C C 2 4.313 6.507 -7.634 1.00 0.00 N +ATOM 402 C6 C C 2 3.673 5.406 -7.161 1.00 0.00 C +ATOM 403 H6 C C 2 2.925 4.886 -7.826 1.00 0.00 H +ATOM 404 C5 C C 2 4.024 4.897 -5.930 1.00 0.00 C +ATOM 405 H5 C C 2 3.541 3.944 -5.692 1.00 0.00 H +ATOM 406 C4 C C 2 5.035 5.556 -5.141 1.00 0.00 C +ATOM 407 N4 C C 2 5.600 4.987 -4.076 1.00 0.00 N +ATOM 408 H41 C C 2 6.427 5.370 -3.668 1.00 0.00 H +ATOM 409 H42 C C 2 5.225 4.072 -3.904 1.00 0.00 H +ATOM 410 N3 C C 2 5.473 6.735 -5.561 1.00 0.00 N +ATOM 411 C2 C C 2 5.058 7.305 -6.771 1.00 0.00 C +ATOM 412 O2 C C 2 5.462 8.404 -7.088 1.00 0.00 O +ATOM 413 C3' C C 2 5.849 6.141 -10.368 1.00 0.00 C +ATOM 414 H3' C C 2 6.425 5.928 -9.441 1.00 0.00 H +ATOM 415 C2' C C 2 5.093 7.420 -9.971 1.00 0.00 C +ATOM 416 H2' C C 2 5.660 8.119 -9.397 1.00 0.00 H +ATOM 417 O2' C C 2 4.497 8.076 -11.011 1.00 0.00 O +ATOM 418 HO2' C C 2 4.168 8.894 -10.616 1.00 0.00 H +ATOM 419 O3' C C 2 6.876 6.105 -11.444 1.00 0.00 O +ATOM 420 P C C 3 6.715 6.443 -13.064 1.00 0.00 P +ATOM 421 OP1 C C 3 7.802 5.687 -13.774 1.00 0.00 O +ATOM 422 OP2 C C 3 6.770 7.888 -13.285 1.00 0.00 O +ATOM 423 O5' C C 3 5.374 5.756 -13.734 1.00 0.00 O +ATOM 424 C5' C C 3 4.106 6.270 -13.601 1.00 0.00 C +ATOM 425 H5' C C 3 4.055 7.337 -13.329 1.00 0.00 H +ATOM 426 H5'' C C 3 3.518 5.778 -12.794 1.00 0.00 H +ATOM 427 C4' C C 3 3.215 6.036 -14.833 1.00 0.00 C +ATOM 428 H4' C C 3 3.866 6.185 -15.689 1.00 0.00 H +ATOM 429 O4' C C 3 2.781 4.674 -14.798 1.00 0.00 O +ATOM 430 C1' C C 3 1.322 4.602 -14.568 1.00 0.00 C +ATOM 431 H1' C C 3 0.843 4.271 -15.479 1.00 0.00 H +ATOM 432 N1 C C 3 1.020 3.646 -13.457 1.00 0.00 N +ATOM 433 C6 C C 3 1.527 3.914 -12.160 1.00 0.00 C +ATOM 434 H6 C C 3 1.862 4.921 -11.904 1.00 0.00 H +ATOM 435 C5 C C 3 1.351 2.966 -11.175 1.00 0.00 C +ATOM 436 H5 C C 3 1.645 3.148 -10.169 1.00 0.00 H +ATOM 437 C4 C C 3 0.610 1.787 -11.560 1.00 0.00 C +ATOM 438 N4 C C 3 0.509 0.778 -10.780 1.00 0.00 N +ATOM 439 H41 C C 3 0.288 -0.099 -11.209 1.00 0.00 H +ATOM 440 H42 C C 3 1.106 0.758 -9.978 1.00 0.00 H +ATOM 441 N3 C C 3 0.196 1.436 -12.800 1.00 0.00 N +ATOM 442 C2 C C 3 0.380 2.390 -13.746 1.00 0.00 C +ATOM 443 O2 C C 3 -0.013 2.173 -14.925 1.00 0.00 O +ATOM 444 C3' C C 3 1.945 6.889 -14.979 1.00 0.00 C +ATOM 445 H3' C C 3 2.005 7.806 -14.309 1.00 0.00 H +ATOM 446 C2' C C 3 0.777 6.054 -14.463 1.00 0.00 C +ATOM 447 H2' C C 3 0.530 6.253 -13.409 1.00 0.00 H +ATOM 448 O2' C C 3 -0.415 6.001 -15.276 1.00 0.00 O +ATOM 449 HO2' C C 3 -0.221 5.735 -16.188 1.00 0.00 H +ATOM 450 O3' C C 3 1.948 7.348 -16.364 1.00 0.00 O +ATOM 451 HO3' C C 3 1.472 6.710 -16.912 1.00 0.00 H TER 452 C C 3 -ATOM 453 HO5' G D 1 12.821 5.164 5.065 1.00 0.00 H -ATOM 454 O5' G D 1 12.641 4.771 4.188 1.00 0.00 O -ATOM 455 C5' G D 1 11.520 5.441 3.604 1.00 0.00 C -ATOM 456 H5' G D 1 11.102 4.807 2.812 1.00 0.00 H -ATOM 457 H5'' G D 1 12.059 6.208 3.017 1.00 0.00 H -ATOM 458 C4' G D 1 10.449 6.146 4.583 1.00 0.00 C -ATOM 459 H4' G D 1 9.965 6.911 3.994 1.00 0.00 H -ATOM 460 O4' G D 1 9.554 5.210 5.010 1.00 0.00 O -ATOM 461 C1' G D 1 9.318 5.448 6.363 1.00 0.00 C -ATOM 462 H1' G D 1 8.545 6.218 6.401 1.00 0.00 H -ATOM 463 N9 G D 1 8.914 4.262 7.105 1.00 0.00 N -ATOM 464 C8 G D 1 9.612 3.332 7.875 1.00 0.00 C -ATOM 465 H8 G D 1 10.725 3.372 7.989 1.00 0.00 H -ATOM 466 N7 G D 1 8.912 2.504 8.532 1.00 0.00 N -ATOM 467 C5 G D 1 7.582 2.791 8.141 1.00 0.00 C -ATOM 468 C6 G D 1 6.302 2.166 8.304 1.00 0.00 C -ATOM 469 O6 G D 1 6.047 1.162 9.055 1.00 0.00 O -ATOM 470 N1 G D 1 5.214 2.655 7.519 1.00 0.00 N -ATOM 471 H1 G D 1 4.311 2.222 7.586 1.00 0.00 H -ATOM 472 C2 G D 1 5.406 3.703 6.714 1.00 0.00 C -ATOM 473 N2 G D 1 4.326 4.140 6.088 1.00 0.00 N -ATOM 474 H21 G D 1 4.379 5.110 5.683 1.00 0.00 H -ATOM 475 H22 G D 1 3.417 3.741 6.305 1.00 0.00 H -ATOM 476 N3 G D 1 6.566 4.289 6.503 1.00 0.00 N -ATOM 477 C4 G D 1 7.634 3.847 7.280 1.00 0.00 C -ATOM 478 C3' G D 1 11.079 6.960 5.756 1.00 0.00 C -ATOM 479 H3' G D 1 12.182 6.891 5.671 1.00 0.00 H -ATOM 480 C2' G D 1 10.621 6.004 6.896 1.00 0.00 C -ATOM 481 H2' G D 1 11.334 5.227 6.988 1.00 0.00 H -ATOM 482 O2' G D 1 10.500 6.694 8.162 1.00 0.00 O -ATOM 483 HO2' G D 1 11.369 6.712 8.488 1.00 0.00 H -ATOM 484 O3' G D 1 10.694 8.296 5.941 1.00 0.00 O -ATOM 485 P G D 2 11.468 9.516 5.215 1.00 0.00 P -ATOM 486 OP1 G D 2 12.485 8.987 4.309 1.00 0.00 O -ATOM 487 OP2 G D 2 11.893 10.411 6.306 1.00 0.00 O -ATOM 488 O5' G D 2 10.335 10.235 4.298 1.00 0.00 O -ATOM 489 C5' G D 2 9.896 9.633 3.051 1.00 0.00 C -ATOM 490 H5' G D 2 9.236 8.771 3.169 1.00 0.00 H -ATOM 491 H5'' G D 2 10.718 9.380 2.527 1.00 0.00 H -ATOM 492 C4' G D 2 9.010 10.540 2.257 1.00 0.00 C -ATOM 493 H4' G D 2 8.653 10.074 1.341 1.00 0.00 H -ATOM 494 O4' G D 2 7.822 10.838 3.033 1.00 0.00 O -ATOM 495 C1' G D 2 7.515 12.213 2.857 1.00 0.00 C -ATOM 496 H1' G D 2 7.108 12.470 1.892 1.00 0.00 H -ATOM 497 N9 G D 2 6.633 12.762 3.934 1.00 0.00 N -ATOM 498 C8 G D 2 7.079 13.537 4.955 1.00 0.00 C -ATOM 499 H8 G D 2 8.067 13.590 5.303 1.00 0.00 H -ATOM 500 N7 G D 2 6.207 14.382 5.489 1.00 0.00 N -ATOM 501 C5 G D 2 4.974 13.990 4.941 1.00 0.00 C -ATOM 502 C6 G D 2 3.634 14.420 5.173 1.00 0.00 C -ATOM 503 O6 G D 2 3.270 15.409 5.776 1.00 0.00 O -ATOM 504 N1 G D 2 2.704 13.676 4.491 1.00 0.00 N -ATOM 505 H1 G D 2 1.798 13.954 4.476 1.00 0.00 H -ATOM 506 C2 G D 2 2.997 12.773 3.496 1.00 0.00 C -ATOM 507 N2 G D 2 2.053 12.361 2.696 1.00 0.00 N -ATOM 508 H21 G D 2 1.082 12.512 2.926 1.00 0.00 H -ATOM 509 H22 G D 2 2.226 11.607 2.080 1.00 0.00 H -ATOM 510 N3 G D 2 4.255 12.449 3.115 1.00 0.00 N -ATOM 511 C4 G D 2 5.236 13.036 3.928 1.00 0.00 C -ATOM 512 C3' G D 2 9.637 11.912 1.927 1.00 0.00 C -ATOM 513 H3' G D 2 10.731 11.961 2.081 1.00 0.00 H -ATOM 514 C2' G D 2 8.966 12.804 2.985 1.00 0.00 C -ATOM 515 H2' G D 2 9.322 12.449 3.986 1.00 0.00 H -ATOM 516 O2' G D 2 9.044 14.176 2.808 1.00 0.00 O -ATOM 517 HO2' G D 2 8.806 14.511 3.629 1.00 0.00 H -ATOM 518 O3' G D 2 9.251 12.294 0.689 1.00 0.00 O -ATOM 519 P G D 3 10.171 12.282 -0.626 1.00 0.00 P -ATOM 520 OP1 G D 3 11.049 11.129 -0.461 1.00 0.00 O -ATOM 521 OP2 G D 3 10.724 13.646 -0.891 1.00 0.00 O -ATOM 522 O5' G D 3 9.124 11.927 -1.774 1.00 0.00 O -ATOM 523 C5' G D 3 8.434 10.731 -1.874 1.00 0.00 C -ATOM 524 H5' G D 3 7.614 10.796 -1.234 1.00 0.00 H -ATOM 525 H5'' G D 3 9.063 9.915 -1.544 1.00 0.00 H -ATOM 526 C4' G D 3 7.939 10.371 -3.314 1.00 0.00 C -ATOM 527 H4' G D 3 8.618 10.728 -4.038 1.00 0.00 H -ATOM 528 O4' G D 3 7.717 9.017 -3.419 1.00 0.00 O -ATOM 529 C1' G D 3 6.788 8.732 -4.488 1.00 0.00 C -ATOM 530 H1' G D 3 7.433 8.429 -5.343 1.00 0.00 H -ATOM 531 N9 G D 3 5.829 7.665 -4.203 1.00 0.00 N -ATOM 532 C8 G D 3 5.733 6.454 -4.911 1.00 0.00 C -ATOM 533 H8 G D 3 6.256 6.155 -5.815 1.00 0.00 H -ATOM 534 N7 G D 3 4.808 5.663 -4.455 1.00 0.00 N -ATOM 535 C5 G D 3 4.335 6.284 -3.294 1.00 0.00 C -ATOM 536 C6 G D 3 3.535 5.833 -2.190 1.00 0.00 C -ATOM 537 O6 G D 3 3.145 4.716 -1.955 1.00 0.00 O -ATOM 538 N1 G D 3 3.339 6.734 -1.191 1.00 0.00 N -ATOM 539 H1 G D 3 2.854 6.281 -0.453 1.00 0.00 H -ATOM 540 C2 G D 3 3.969 7.902 -1.126 1.00 0.00 C -ATOM 541 N2 G D 3 3.636 8.643 -0.156 1.00 0.00 N -ATOM 542 H21 G D 3 2.874 8.452 0.415 1.00 0.00 H -ATOM 543 H22 G D 3 4.017 9.627 -0.208 1.00 0.00 H -ATOM 544 N3 G D 3 4.852 8.315 -1.996 1.00 0.00 N -ATOM 545 C4 G D 3 4.932 7.493 -3.134 1.00 0.00 C -ATOM 546 C3' G D 3 6.627 11.021 -3.718 1.00 0.00 C -ATOM 547 H3' G D 3 5.939 11.057 -2.886 1.00 0.00 H -ATOM 548 C2' G D 3 6.136 10.124 -4.864 1.00 0.00 C -ATOM 549 H2' G D 3 5.052 10.069 -4.936 1.00 0.00 H -ATOM 550 O2' G D 3 6.806 10.312 -6.144 1.00 0.00 O -ATOM 551 HO2' G D 3 6.886 9.570 -6.642 1.00 0.00 H -ATOM 552 O3' G D 3 6.610 12.445 -4.054 1.00 0.00 O -ATOM 553 HO3' G D 3 7.424 12.739 -4.497 1.00 0.00 H +ATOM 453 HO5' G D 1 10.356 1.789 11.523 1.00 0.00 H +ATOM 454 O5' G D 1 9.444 1.891 11.707 1.00 0.00 O +ATOM 455 C5' G D 1 8.772 2.511 10.588 1.00 0.00 C +ATOM 456 H5' G D 1 8.493 1.781 9.811 1.00 0.00 H +ATOM 457 H5'' G D 1 9.390 3.359 10.277 1.00 0.00 H +ATOM 458 C4' G D 1 7.359 3.180 10.880 1.00 0.00 C +ATOM 459 H4' G D 1 7.018 3.885 10.133 1.00 0.00 H +ATOM 460 O4' G D 1 6.452 2.208 11.017 1.00 0.00 O +ATOM 461 C1' G D 1 5.539 2.680 12.055 1.00 0.00 C +ATOM 462 H1' G D 1 5.016 3.549 11.682 1.00 0.00 H +ATOM 463 N9 G D 1 4.545 1.681 12.567 1.00 0.00 N +ATOM 464 C8 G D 1 4.262 1.421 13.879 1.00 0.00 C +ATOM 465 H8 G D 1 4.551 2.032 14.653 1.00 0.00 H +ATOM 466 N7 G D 1 3.460 0.461 14.153 1.00 0.00 N +ATOM 467 C5 G D 1 3.131 -0.058 12.849 1.00 0.00 C +ATOM 468 C6 G D 1 2.366 -1.246 12.463 1.00 0.00 C +ATOM 469 O6 G D 1 1.788 -2.084 13.188 1.00 0.00 O +ATOM 470 N1 G D 1 2.342 -1.404 11.075 1.00 0.00 N +ATOM 471 H1 G D 1 1.871 -2.204 10.631 1.00 0.00 H +ATOM 472 C2 G D 1 3.065 -0.621 10.236 1.00 0.00 C +ATOM 473 N2 G D 1 2.942 -0.870 8.982 1.00 0.00 N +ATOM 474 H21 G D 1 2.126 -1.456 8.702 1.00 0.00 H +ATOM 475 H22 G D 1 3.405 -0.285 8.282 1.00 0.00 H +ATOM 476 N3 G D 1 3.865 0.403 10.578 1.00 0.00 N +ATOM 477 C4 G D 1 3.832 0.668 11.919 1.00 0.00 C +ATOM 478 C3' G D 1 7.472 3.977 12.230 1.00 0.00 C +ATOM 479 H3' G D 1 8.479 3.858 12.646 1.00 0.00 H +ATOM 480 C2' G D 1 6.523 3.161 13.102 1.00 0.00 C +ATOM 481 H2' G D 1 6.995 2.184 13.403 1.00 0.00 H +ATOM 482 O2' G D 1 6.001 3.840 14.224 1.00 0.00 O +ATOM 483 HO2' G D 1 5.331 4.486 13.896 1.00 0.00 H +ATOM 484 O3' G D 1 6.958 5.346 12.044 1.00 0.00 O +ATOM 485 P G D 2 7.855 6.533 11.445 1.00 0.00 P +ATOM 486 OP1 G D 2 9.226 5.985 11.190 1.00 0.00 O +ATOM 487 OP2 G D 2 7.736 7.642 12.434 1.00 0.00 O +ATOM 488 O5' G D 2 7.087 6.900 10.048 1.00 0.00 O +ATOM 489 C5' G D 2 7.660 6.542 8.793 1.00 0.00 C +ATOM 490 H5' G D 2 7.645 5.427 8.705 1.00 0.00 H +ATOM 491 H5'' G D 2 8.698 6.867 8.857 1.00 0.00 H +ATOM 492 C4' G D 2 7.001 7.124 7.500 1.00 0.00 C +ATOM 493 H4' G D 2 7.710 6.996 6.701 1.00 0.00 H +ATOM 494 O4' G D 2 5.781 6.456 7.164 1.00 0.00 O +ATOM 495 C1' G D 2 4.872 7.493 6.671 1.00 0.00 C +ATOM 496 H1' G D 2 5.044 7.697 5.638 1.00 0.00 H +ATOM 497 N9 G D 2 3.473 6.947 6.830 1.00 0.00 N +ATOM 498 C8 G D 2 2.430 7.394 7.629 1.00 0.00 C +ATOM 499 H8 G D 2 2.538 8.294 8.287 1.00 0.00 H +ATOM 500 N7 G D 2 1.300 6.708 7.660 1.00 0.00 N +ATOM 501 C5 G D 2 1.549 5.792 6.620 1.00 0.00 C +ATOM 502 C6 G D 2 0.752 4.797 5.983 1.00 0.00 C +ATOM 503 O6 G D 2 -0.442 4.543 6.235 1.00 0.00 O +ATOM 504 N1 G D 2 1.352 4.063 5.039 1.00 0.00 N +ATOM 505 H1 G D 2 0.867 3.402 4.488 1.00 0.00 H +ATOM 506 C2 G D 2 2.652 4.229 4.595 1.00 0.00 C +ATOM 507 N2 G D 2 3.013 3.519 3.562 1.00 0.00 N +ATOM 508 H21 G D 2 2.358 2.870 3.116 1.00 0.00 H +ATOM 509 H22 G D 2 3.777 3.871 2.984 1.00 0.00 H +ATOM 510 N3 G D 2 3.423 5.245 5.036 1.00 0.00 N +ATOM 511 C4 G D 2 2.876 5.915 6.121 1.00 0.00 C +ATOM 512 C3' G D 2 6.736 8.677 7.519 1.00 0.00 C +ATOM 513 H3' G D 2 7.127 9.188 8.328 1.00 0.00 H +ATOM 514 C2' G D 2 5.204 8.639 7.659 1.00 0.00 C +ATOM 515 H2' G D 2 5.013 8.294 8.679 1.00 0.00 H +ATOM 516 O2' G D 2 4.597 9.932 7.471 1.00 0.00 O +ATOM 517 HO2' G D 2 4.112 9.945 6.699 1.00 0.00 H +ATOM 518 O3' G D 2 7.126 9.261 6.291 1.00 0.00 O +ATOM 519 P G D 3 8.672 9.414 5.784 1.00 0.00 P +ATOM 520 OP1 G D 3 9.616 9.314 6.956 1.00 0.00 O +ATOM 521 OP2 G D 3 8.713 10.654 5.020 1.00 0.00 O +ATOM 522 O5' G D 3 8.850 8.184 4.832 1.00 0.00 O +ATOM 523 C5' G D 3 8.089 8.074 3.617 1.00 0.00 C +ATOM 524 H5' G D 3 8.135 9.069 3.032 1.00 0.00 H +ATOM 525 H5'' G D 3 7.025 7.803 3.704 1.00 0.00 H +ATOM 526 C4' G D 3 8.876 7.048 2.706 1.00 0.00 C +ATOM 527 H4' G D 3 9.980 7.114 2.869 1.00 0.00 H +ATOM 528 O4' G D 3 8.546 5.673 2.964 1.00 0.00 O +ATOM 529 C1' G D 3 8.493 4.984 1.766 1.00 0.00 C +ATOM 530 H1' G D 3 9.038 4.029 1.773 1.00 0.00 H +ATOM 531 N9 G D 3 7.052 4.715 1.370 1.00 0.00 N +ATOM 532 C8 G D 3 5.939 5.181 2.058 1.00 0.00 C +ATOM 533 H8 G D 3 5.876 5.705 3.034 1.00 0.00 H +ATOM 534 N7 G D 3 4.831 4.869 1.469 1.00 0.00 N +ATOM 535 C5 G D 3 5.191 4.068 0.343 1.00 0.00 C +ATOM 536 C6 G D 3 4.526 3.379 -0.753 1.00 0.00 C +ATOM 537 O6 G D 3 3.323 3.142 -0.868 1.00 0.00 O +ATOM 538 N1 G D 3 5.287 2.856 -1.689 1.00 0.00 N +ATOM 539 H1 G D 3 4.804 2.260 -2.311 1.00 0.00 H +ATOM 540 C2 G D 3 6.633 2.597 -1.567 1.00 0.00 C +ATOM 541 N2 G D 3 7.240 1.934 -2.529 1.00 0.00 N +ATOM 542 H21 G D 3 6.640 1.710 -3.285 1.00 0.00 H +ATOM 543 H22 G D 3 8.187 1.691 -2.429 1.00 0.00 H +ATOM 544 N3 G D 3 7.322 3.142 -0.571 1.00 0.00 N +ATOM 545 C4 G D 3 6.602 3.882 0.331 1.00 0.00 C +ATOM 546 C3' G D 3 8.662 7.297 1.211 1.00 0.00 C +ATOM 547 H3' G D 3 7.572 7.330 1.027 1.00 0.00 H +ATOM 548 C2' G D 3 9.095 5.927 0.664 1.00 0.00 C +ATOM 549 H2' G D 3 8.682 5.842 -0.375 1.00 0.00 H +ATOM 550 O2' G D 3 10.543 5.713 0.712 1.00 0.00 O +ATOM 551 HO2' G D 3 10.833 5.341 1.540 1.00 0.00 H +ATOM 552 O3' G D 3 9.343 8.531 0.757 1.00 0.00 O +ATOM 553 HO3' G D 3 8.988 9.196 1.322 1.00 0.00 H TER 554 G D 3 -ATOM 555 HO5' U E 1 4.178 -11.941 -1.102 1.00 0.00 H -ATOM 556 O5' U E 1 4.528 -12.268 -0.308 1.00 0.00 O -ATOM 557 C5' U E 1 5.683 -11.459 0.129 1.00 0.00 C -ATOM 558 H5' U E 1 5.308 -10.500 0.031 1.00 0.00 H -ATOM 559 H5'' U E 1 6.558 -11.746 -0.512 1.00 0.00 H -ATOM 560 C4' U E 1 6.140 -11.552 1.564 1.00 0.00 C -ATOM 561 H4' U E 1 7.171 -11.259 1.630 1.00 0.00 H -ATOM 562 O4' U E 1 5.377 -10.844 2.487 1.00 0.00 O -ATOM 563 C1' U E 1 4.350 -11.663 2.998 1.00 0.00 C -ATOM 564 H1' U E 1 4.191 -11.306 3.996 1.00 0.00 H -ATOM 565 N1 U E 1 3.078 -11.471 2.271 1.00 0.00 N -ATOM 566 C6 U E 1 2.843 -10.211 1.596 1.00 0.00 C -ATOM 567 H6 U E 1 3.554 -9.491 1.715 1.00 0.00 H -ATOM 568 C5 U E 1 1.806 -10.035 0.718 1.00 0.00 C -ATOM 569 H5 U E 1 1.683 -9.170 0.155 1.00 0.00 H -ATOM 570 C4 U E 1 0.861 -11.109 0.469 1.00 0.00 C -ATOM 571 O4 U E 1 0.031 -11.135 -0.454 1.00 0.00 O -ATOM 572 N3 U E 1 1.043 -12.253 1.171 1.00 0.00 N -ATOM 573 H3 U E 1 0.265 -12.843 1.111 1.00 0.00 H -ATOM 574 C2 U E 1 2.069 -12.456 2.120 1.00 0.00 C -ATOM 575 O2 U E 1 1.984 -13.409 2.886 1.00 0.00 O -ATOM 576 C3' U E 1 6.175 -13.003 2.062 1.00 0.00 C -ATOM 577 H3' U E 1 5.912 -13.714 1.328 1.00 0.00 H -ATOM 578 C2' U E 1 5.025 -13.065 3.133 1.00 0.00 C -ATOM 579 H2' U E 1 4.299 -13.784 2.967 1.00 0.00 H -ATOM 580 O2' U E 1 5.367 -13.259 4.545 1.00 0.00 O -ATOM 581 HO2' U E 1 4.482 -13.459 4.977 1.00 0.00 H -ATOM 582 O3' U E 1 7.418 -13.272 2.741 1.00 0.00 O -ATOM 583 P U E 2 8.665 -13.945 1.958 1.00 0.00 P -ATOM 584 OP1 U E 2 8.248 -15.117 1.214 1.00 0.00 O -ATOM 585 OP2 U E 2 9.756 -14.159 2.947 1.00 0.00 O -ATOM 586 O5' U E 2 9.147 -12.789 0.888 1.00 0.00 O -ATOM 587 C5' U E 2 10.035 -11.627 1.207 1.00 0.00 C -ATOM 588 H5' U E 2 11.079 -11.990 1.124 1.00 0.00 H -ATOM 589 H5'' U E 2 9.756 -11.377 2.218 1.00 0.00 H -ATOM 590 C4' U E 2 9.788 -10.398 0.240 1.00 0.00 C -ATOM 591 H4' U E 2 9.616 -10.800 -0.787 1.00 0.00 H -ATOM 592 O4' U E 2 8.697 -9.694 0.735 1.00 0.00 O -ATOM 593 C1' U E 2 8.745 -8.394 0.095 1.00 0.00 C -ATOM 594 H1' U E 2 8.018 -8.376 -0.660 1.00 0.00 H -ATOM 595 N1 U E 2 8.233 -7.400 1.236 1.00 0.00 N -ATOM 596 C6 U E 2 6.916 -7.113 1.409 1.00 0.00 C -ATOM 597 H6 U E 2 6.139 -7.572 0.765 1.00 0.00 H -ATOM 598 C5 U E 2 6.443 -6.422 2.426 1.00 0.00 C -ATOM 599 H5 U E 2 5.328 -6.222 2.625 1.00 0.00 H -ATOM 600 C4 U E 2 7.374 -5.917 3.437 1.00 0.00 C -ATOM 601 O4 U E 2 7.199 -5.208 4.418 1.00 0.00 O -ATOM 602 N3 U E 2 8.692 -6.215 3.205 1.00 0.00 N -ATOM 603 H3 U E 2 9.390 -6.198 3.958 1.00 0.00 H -ATOM 604 C2 U E 2 9.146 -7.001 2.165 1.00 0.00 C -ATOM 605 O2 U E 2 10.350 -7.303 2.240 1.00 0.00 O -ATOM 606 C3' U E 2 10.926 -9.380 0.174 1.00 0.00 C -ATOM 607 H3' U E 2 11.179 -9.136 1.201 1.00 0.00 H -ATOM 608 C2' U E 2 10.125 -8.266 -0.594 1.00 0.00 C -ATOM 609 H2' U E 2 10.475 -7.276 -0.387 1.00 0.00 H -ATOM 610 O2' U E 2 9.793 -8.518 -1.961 1.00 0.00 O -ATOM 611 HO2' U E 2 9.003 -7.994 -2.140 1.00 0.00 H -ATOM 612 O3' U E 2 12.059 -9.814 -0.542 1.00 0.00 O -ATOM 613 P U E 3 13.470 -9.038 -0.469 1.00 0.00 P -ATOM 614 OP1 U E 3 14.197 -9.413 -1.721 1.00 0.00 O -ATOM 615 OP2 U E 3 14.124 -9.221 0.825 1.00 0.00 O -ATOM 616 O5' U E 3 13.228 -7.459 -0.567 1.00 0.00 O -ATOM 617 C5' U E 3 12.683 -6.818 -1.797 1.00 0.00 C -ATOM 618 H5' U E 3 12.083 -6.023 -1.468 1.00 0.00 H -ATOM 619 H5'' U E 3 12.089 -7.569 -2.283 1.00 0.00 H -ATOM 620 C4' U E 3 13.775 -6.304 -2.727 1.00 0.00 C -ATOM 621 H4' U E 3 14.349 -7.175 -3.256 1.00 0.00 H -ATOM 622 O4' U E 3 13.131 -5.548 -3.736 1.00 0.00 O -ATOM 623 C1' U E 3 13.419 -4.136 -3.517 1.00 0.00 C -ATOM 624 H1' U E 3 14.268 -3.974 -4.173 1.00 0.00 H -ATOM 625 N1 U E 3 12.203 -3.263 -3.909 1.00 0.00 N -ATOM 626 C6 U E 3 10.983 -3.521 -3.315 1.00 0.00 C -ATOM 627 H6 U E 3 10.841 -4.296 -2.557 1.00 0.00 H -ATOM 628 C5 U E 3 9.863 -2.852 -3.735 1.00 0.00 C -ATOM 629 H5 U E 3 8.934 -2.986 -3.218 1.00 0.00 H -ATOM 630 C4 U E 3 9.857 -1.963 -4.882 1.00 0.00 C -ATOM 631 O4 U E 3 8.960 -1.333 -5.253 1.00 0.00 O -ATOM 632 N3 U E 3 11.142 -1.796 -5.395 1.00 0.00 N -ATOM 633 H3 U E 3 11.314 -1.151 -6.105 1.00 0.00 H -ATOM 634 C2 U E 3 12.284 -2.449 -4.996 1.00 0.00 C -ATOM 635 O2 U E 3 13.334 -2.268 -5.646 1.00 0.00 O -ATOM 636 C3' U E 3 14.787 -5.328 -2.042 1.00 0.00 C -ATOM 637 H3' U E 3 15.051 -5.768 -1.029 1.00 0.00 H -ATOM 638 C2' U E 3 13.992 -3.965 -2.096 1.00 0.00 C -ATOM 639 H2' U E 3 13.181 -3.891 -1.367 1.00 0.00 H -ATOM 640 O2' U E 3 14.676 -2.771 -1.855 1.00 0.00 O -ATOM 641 HO2' U E 3 14.753 -2.487 -0.956 1.00 0.00 H -ATOM 642 O3' U E 3 15.963 -5.259 -2.827 1.00 0.00 O -ATOM 643 HO3' U E 3 16.434 -6.080 -2.855 1.00 0.00 H +ATOM 555 HO5' U E 1 5.348 -13.915 -2.218 1.00 0.00 H +ATOM 556 O5' U E 1 5.932 -14.247 -2.927 1.00 0.00 O +ATOM 557 C5' U E 1 6.620 -13.198 -3.589 1.00 0.00 C +ATOM 558 H5' U E 1 5.904 -12.509 -4.002 1.00 0.00 H +ATOM 559 H5'' U E 1 7.122 -13.652 -4.443 1.00 0.00 H +ATOM 560 C4' U E 1 7.593 -12.341 -2.767 1.00 0.00 C +ATOM 561 H4' U E 1 8.146 -11.744 -3.491 1.00 0.00 H +ATOM 562 O4' U E 1 6.969 -11.363 -1.947 1.00 0.00 O +ATOM 563 C1' U E 1 7.551 -11.325 -0.733 1.00 0.00 C +ATOM 564 H1' U E 1 8.490 -10.790 -0.814 1.00 0.00 H +ATOM 565 N1 U E 1 6.778 -10.591 0.303 1.00 0.00 N +ATOM 566 C6 U E 1 6.983 -9.225 0.306 1.00 0.00 C +ATOM 567 H6 U E 1 7.429 -8.718 -0.540 1.00 0.00 H +ATOM 568 C5 U E 1 6.623 -8.485 1.397 1.00 0.00 C +ATOM 569 H5 U E 1 6.695 -7.425 1.412 1.00 0.00 H +ATOM 570 C4 U E 1 6.148 -9.123 2.641 1.00 0.00 C +ATOM 571 O4 U E 1 5.875 -8.555 3.680 1.00 0.00 O +ATOM 572 N3 U E 1 6.046 -10.436 2.581 1.00 0.00 N +ATOM 573 H3 U E 1 5.445 -10.829 3.272 1.00 0.00 H +ATOM 574 C2 U E 1 6.139 -11.208 1.412 1.00 0.00 C +ATOM 575 O2 U E 1 5.710 -12.347 1.453 1.00 0.00 O +ATOM 576 C3' U E 1 8.553 -13.204 -1.902 1.00 0.00 C +ATOM 577 H3' U E 1 8.468 -14.212 -2.061 1.00 0.00 H +ATOM 578 C2' U E 1 8.036 -12.745 -0.476 1.00 0.00 C +ATOM 579 H2' U E 1 7.193 -13.353 -0.198 1.00 0.00 H +ATOM 580 O2' U E 1 8.964 -12.704 0.573 1.00 0.00 O +ATOM 581 HO2' U E 1 8.782 -11.960 1.166 1.00 0.00 H +ATOM 582 O3' U E 1 9.965 -12.854 -2.055 1.00 0.00 O +ATOM 583 P U E 2 10.734 -12.964 -3.505 1.00 0.00 P +ATOM 584 OP1 U E 2 9.857 -13.757 -4.385 1.00 0.00 O +ATOM 585 OP2 U E 2 12.139 -13.380 -3.330 1.00 0.00 O +ATOM 586 O5' U E 2 10.638 -11.440 -4.080 1.00 0.00 O +ATOM 587 C5' U E 2 11.338 -10.371 -3.432 1.00 0.00 C +ATOM 588 H5' U E 2 12.362 -10.576 -3.604 1.00 0.00 H +ATOM 589 H5'' U E 2 11.298 -10.316 -2.380 1.00 0.00 H +ATOM 590 C4' U E 2 10.844 -9.035 -3.896 1.00 0.00 C +ATOM 591 H4' U E 2 10.718 -9.089 -5.005 1.00 0.00 H +ATOM 592 O4' U E 2 9.625 -8.544 -3.199 1.00 0.00 O +ATOM 593 C1' U E 2 9.599 -7.136 -3.468 1.00 0.00 C +ATOM 594 H1' U E 2 9.068 -6.995 -4.416 1.00 0.00 H +ATOM 595 N1 U E 2 8.901 -6.334 -2.455 1.00 0.00 N +ATOM 596 C6 U E 2 7.766 -5.625 -2.782 1.00 0.00 C +ATOM 597 H6 U E 2 7.486 -5.678 -3.833 1.00 0.00 H +ATOM 598 C5 U E 2 7.240 -4.838 -1.784 1.00 0.00 C +ATOM 599 H5 U E 2 6.450 -4.131 -1.981 1.00 0.00 H +ATOM 600 C4 U E 2 7.606 -4.897 -0.436 1.00 0.00 C +ATOM 601 O4 U E 2 7.008 -4.345 0.407 1.00 0.00 O +ATOM 602 N3 U E 2 8.626 -5.779 -0.136 1.00 0.00 N +ATOM 603 H3 U E 2 9.048 -5.685 0.769 1.00 0.00 H +ATOM 604 C2 U E 2 9.390 -6.362 -1.128 1.00 0.00 C +ATOM 605 O2 U E 2 10.464 -6.834 -0.713 1.00 0.00 O +ATOM 606 C3' U E 2 11.903 -7.926 -3.624 1.00 0.00 C +ATOM 607 H3' U E 2 12.305 -8.027 -2.614 1.00 0.00 H +ATOM 608 C2' U E 2 11.034 -6.631 -3.744 1.00 0.00 C +ATOM 609 H2' U E 2 11.343 -5.865 -3.066 1.00 0.00 H +ATOM 610 O2' U E 2 10.988 -6.036 -5.030 1.00 0.00 O +ATOM 611 HO2' U E 2 11.805 -5.610 -5.213 1.00 0.00 H +ATOM 612 O3' U E 2 13.034 -8.080 -4.512 1.00 0.00 O +ATOM 613 P U E 3 14.535 -7.487 -4.116 1.00 0.00 P +ATOM 614 OP1 U E 3 15.133 -6.972 -5.349 1.00 0.00 O +ATOM 615 OP2 U E 3 15.325 -8.509 -3.370 1.00 0.00 O +ATOM 616 O5' U E 3 14.324 -6.230 -3.110 1.00 0.00 O +ATOM 617 C5' U E 3 13.871 -4.996 -3.552 1.00 0.00 C +ATOM 618 H5' U E 3 13.266 -4.536 -2.793 1.00 0.00 H +ATOM 619 H5'' U E 3 13.143 -5.160 -4.388 1.00 0.00 H +ATOM 620 C4' U E 3 14.859 -3.927 -3.934 1.00 0.00 C +ATOM 621 H4' U E 3 15.414 -4.272 -4.847 1.00 0.00 H +ATOM 622 O4' U E 3 13.983 -2.822 -4.221 1.00 0.00 O +ATOM 623 C1' U E 3 14.306 -1.812 -3.299 1.00 0.00 C +ATOM 624 H1' U E 3 15.132 -1.244 -3.723 1.00 0.00 H +ATOM 625 N1 U E 3 13.092 -0.952 -3.047 1.00 0.00 N +ATOM 626 C6 U E 3 11.818 -1.484 -2.711 1.00 0.00 C +ATOM 627 H6 U E 3 11.713 -2.582 -2.604 1.00 0.00 H +ATOM 628 C5 U E 3 10.763 -0.660 -2.363 1.00 0.00 C +ATOM 629 H5 U E 3 9.832 -1.042 -1.934 1.00 0.00 H +ATOM 630 C4 U E 3 10.931 0.768 -2.600 1.00 0.00 C +ATOM 631 O4 U E 3 10.021 1.568 -2.336 1.00 0.00 O +ATOM 632 N3 U E 3 12.138 1.217 -3.079 1.00 0.00 N +ATOM 633 H3 U E 3 12.227 2.192 -3.138 1.00 0.00 H +ATOM 634 C2 U E 3 13.216 0.444 -3.337 1.00 0.00 C +ATOM 635 O2 U E 3 14.230 1.002 -3.787 1.00 0.00 O +ATOM 636 C3' U E 3 15.785 -3.513 -2.783 1.00 0.00 C +ATOM 637 H3' U E 3 16.042 -4.306 -2.082 1.00 0.00 H +ATOM 638 C2' U E 3 14.907 -2.427 -2.044 1.00 0.00 C +ATOM 639 H2' U E 3 14.098 -2.986 -1.524 1.00 0.00 H +ATOM 640 O2' U E 3 15.598 -1.539 -1.221 1.00 0.00 O +ATOM 641 HO2' U E 3 15.967 -0.884 -1.760 1.00 0.00 H +ATOM 642 O3' U E 3 17.049 -3.099 -3.375 1.00 0.00 O +ATOM 643 HO3' U E 3 17.552 -3.891 -3.584 1.00 0.00 H TER 644 U E 3 ENDMDL MODEL 3 -ATOM 1 HO5' A A 1 -16.659 -10.460 -0.438 1.00 0.00 H -ATOM 2 O5' A A 1 -17.376 -9.919 -0.894 1.00 0.00 O -ATOM 3 C5' A A 1 -16.733 -8.938 -1.695 1.00 0.00 C -ATOM 4 H5' A A 1 -16.905 -9.106 -2.749 1.00 0.00 H -ATOM 5 H5'' A A 1 -15.689 -8.964 -1.772 1.00 0.00 H -ATOM 6 C4' A A 1 -17.152 -7.467 -1.371 1.00 0.00 C -ATOM 7 H4' A A 1 -18.225 -7.297 -1.374 1.00 0.00 H -ATOM 8 O4' A A 1 -16.653 -7.218 -0.049 1.00 0.00 O -ATOM 9 C1' A A 1 -16.016 -5.920 -0.021 1.00 0.00 C -ATOM 10 H1' A A 1 -16.374 -5.429 0.852 1.00 0.00 H -ATOM 11 N9 A A 1 -14.492 -5.949 -0.049 1.00 0.00 N -ATOM 12 C8 A A 1 -13.682 -6.760 -0.785 1.00 0.00 C -ATOM 13 H8 A A 1 -14.021 -7.325 -1.672 1.00 0.00 H -ATOM 14 N7 A A 1 -12.453 -6.849 -0.308 1.00 0.00 N -ATOM 15 C5 A A 1 -12.398 -5.894 0.701 1.00 0.00 C -ATOM 16 C6 A A 1 -11.354 -5.341 1.504 1.00 0.00 C -ATOM 17 N6 A A 1 -10.062 -5.468 1.332 1.00 0.00 N -ATOM 18 H61 A A 1 -9.568 -4.772 1.949 1.00 0.00 H -ATOM 19 H62 A A 1 -9.905 -5.452 0.308 1.00 0.00 H -ATOM 20 N1 A A 1 -11.722 -4.518 2.526 1.00 0.00 N -ATOM 21 C2 A A 1 -12.972 -4.159 2.700 1.00 0.00 C -ATOM 22 H2 A A 1 -13.202 -3.516 3.530 1.00 0.00 H -ATOM 23 N3 A A 1 -14.051 -4.615 1.976 1.00 0.00 N -ATOM 24 C4 A A 1 -13.673 -5.377 0.889 1.00 0.00 C -ATOM 25 C3' A A 1 -16.621 -6.407 -2.292 1.00 0.00 C -ATOM 26 H3' A A 1 -15.580 -6.670 -2.686 1.00 0.00 H -ATOM 27 C2' A A 1 -16.506 -5.224 -1.352 1.00 0.00 C -ATOM 28 H2' A A 1 -15.788 -4.476 -1.719 1.00 0.00 H -ATOM 29 O2' A A 1 -17.740 -4.630 -1.099 1.00 0.00 O -ATOM 30 HO2' A A 1 -18.105 -4.132 -1.823 1.00 0.00 H -ATOM 31 O3' A A 1 -17.505 -5.994 -3.337 1.00 0.00 O -ATOM 32 P A A 2 -17.296 -6.152 -4.883 1.00 0.00 P -ATOM 33 OP1 A A 2 -17.905 -4.938 -5.544 1.00 0.00 O -ATOM 34 OP2 A A 2 -17.872 -7.496 -5.174 1.00 0.00 O -ATOM 35 O5' A A 2 -15.703 -6.171 -5.031 1.00 0.00 O -ATOM 36 C5' A A 2 -14.825 -5.015 -4.888 1.00 0.00 C -ATOM 37 H5' A A 2 -13.897 -5.468 -4.665 1.00 0.00 H -ATOM 38 H5'' A A 2 -15.054 -4.478 -3.999 1.00 0.00 H -ATOM 39 C4' A A 2 -14.560 -4.133 -6.171 1.00 0.00 C -ATOM 40 H4' A A 2 -15.301 -4.366 -6.884 1.00 0.00 H -ATOM 41 O4' A A 2 -14.446 -2.716 -5.942 1.00 0.00 O -ATOM 42 C1' A A 2 -13.611 -1.989 -6.800 1.00 0.00 C -ATOM 43 H1' A A 2 -14.283 -1.446 -7.433 1.00 0.00 H -ATOM 44 N9 A A 2 -12.688 -1.114 -6.055 1.00 0.00 N -ATOM 45 C8 A A 2 -12.625 -0.924 -4.692 1.00 0.00 C -ATOM 46 H8 A A 2 -13.204 -1.439 -3.997 1.00 0.00 H -ATOM 47 N7 A A 2 -11.786 0.048 -4.369 1.00 0.00 N -ATOM 48 C5 A A 2 -11.039 0.212 -5.572 1.00 0.00 C -ATOM 49 C6 A A 2 -9.886 0.906 -5.965 1.00 0.00 C -ATOM 50 N6 A A 2 -9.102 1.593 -5.175 1.00 0.00 N -ATOM 51 H61 A A 2 -8.132 1.817 -5.474 1.00 0.00 H -ATOM 52 H62 A A 2 -9.271 1.488 -4.137 1.00 0.00 H -ATOM 53 N1 A A 2 -9.482 0.918 -7.268 1.00 0.00 N -ATOM 54 C2 A A 2 -10.125 0.250 -8.123 1.00 0.00 C -ATOM 55 H2 A A 2 -9.623 0.368 -9.057 1.00 0.00 H -ATOM 56 N3 A A 2 -11.343 -0.369 -7.967 1.00 0.00 N -ATOM 57 C4 A A 2 -11.666 -0.406 -6.611 1.00 0.00 C -ATOM 58 C3' A A 2 -13.247 -4.464 -6.871 1.00 0.00 C -ATOM 59 H3' A A 2 -12.389 -4.500 -6.195 1.00 0.00 H -ATOM 60 C2' A A 2 -13.095 -3.120 -7.696 1.00 0.00 C -ATOM 61 H2' A A 2 -12.060 -2.933 -7.977 1.00 0.00 H -ATOM 62 O2' A A 2 -13.897 -3.176 -8.900 1.00 0.00 O -ATOM 63 HO2' A A 2 -13.247 -3.624 -9.494 1.00 0.00 H -ATOM 64 O3' A A 2 -13.284 -5.649 -7.718 1.00 0.00 O -ATOM 65 P A A 3 -11.996 -6.484 -8.213 1.00 0.00 P -ATOM 66 OP1 A A 3 -11.186 -5.562 -9.055 1.00 0.00 O -ATOM 67 OP2 A A 3 -12.454 -7.813 -8.745 1.00 0.00 O -ATOM 68 O5' A A 3 -11.171 -6.802 -6.829 1.00 0.00 O -ATOM 69 C5' A A 3 -10.129 -5.942 -6.400 1.00 0.00 C -ATOM 70 H5' A A 3 -10.458 -4.894 -6.329 1.00 0.00 H -ATOM 71 H5'' A A 3 -9.444 -5.907 -7.199 1.00 0.00 H -ATOM 72 C4' A A 3 -9.394 -6.574 -5.168 1.00 0.00 C -ATOM 73 H4' A A 3 -9.794 -7.543 -4.932 1.00 0.00 H -ATOM 74 O4' A A 3 -7.944 -6.597 -5.176 1.00 0.00 O -ATOM 75 C1' A A 3 -7.529 -6.905 -3.830 1.00 0.00 C -ATOM 76 H1' A A 3 -7.169 -7.955 -3.796 1.00 0.00 H -ATOM 77 N9 A A 3 -6.356 -6.058 -3.535 1.00 0.00 N -ATOM 78 C8 A A 3 -6.140 -4.707 -3.597 1.00 0.00 C -ATOM 79 H8 A A 3 -6.886 -3.968 -3.999 1.00 0.00 H -ATOM 80 N7 A A 3 -4.995 -4.279 -3.137 1.00 0.00 N -ATOM 81 C5 A A 3 -4.363 -5.412 -2.709 1.00 0.00 C -ATOM 82 C6 A A 3 -3.057 -5.690 -2.240 1.00 0.00 C -ATOM 83 N6 A A 3 -2.215 -4.758 -1.909 1.00 0.00 N -ATOM 84 H61 A A 3 -1.296 -5.006 -1.538 1.00 0.00 H -ATOM 85 H62 A A 3 -2.539 -3.827 -1.829 1.00 0.00 H -ATOM 86 N1 A A 3 -2.592 -6.958 -2.059 1.00 0.00 N -ATOM 87 C2 A A 3 -3.528 -7.911 -2.283 1.00 0.00 C -ATOM 88 H2 A A 3 -3.266 -8.923 -2.043 1.00 0.00 H -ATOM 89 N3 A A 3 -4.814 -7.763 -2.711 1.00 0.00 N -ATOM 90 C4 A A 3 -5.149 -6.498 -3.004 1.00 0.00 C -ATOM 91 C3' A A 3 -9.620 -5.862 -3.802 1.00 0.00 C -ATOM 92 H3' A A 3 -9.027 -4.887 -3.887 1.00 0.00 H -ATOM 93 C2' A A 3 -8.709 -6.662 -2.878 1.00 0.00 C -ATOM 94 H2' A A 3 -8.468 -5.999 -1.951 1.00 0.00 H -ATOM 95 O2' A A 3 -9.249 -7.971 -2.584 1.00 0.00 O -ATOM 96 HO2' A A 3 -9.964 -7.819 -1.976 1.00 0.00 H -ATOM 97 O3' A A 3 -10.934 -5.432 -3.510 1.00 0.00 O -ATOM 98 P C A 4 -11.196 -4.263 -2.427 1.00 0.00 P -ATOM 99 OP1 C A 4 -10.371 -4.477 -1.262 1.00 0.00 O -ATOM 100 OP2 C A 4 -12.709 -4.113 -2.240 1.00 0.00 O -ATOM 101 O5' C A 4 -10.573 -3.011 -3.239 1.00 0.00 O -ATOM 102 C5' C A 4 -9.697 -2.062 -2.594 1.00 0.00 C -ATOM 103 H5' C A 4 -9.300 -1.408 -3.413 1.00 0.00 H -ATOM 104 H5'' C A 4 -8.834 -2.562 -2.220 1.00 0.00 H -ATOM 105 C4' C A 4 -10.252 -1.120 -1.517 1.00 0.00 C -ATOM 106 H4' C A 4 -11.143 -0.679 -1.924 1.00 0.00 H -ATOM 107 O4' C A 4 -10.508 -1.639 -0.204 1.00 0.00 O -ATOM 108 C1' C A 4 -10.297 -0.541 0.758 1.00 0.00 C -ATOM 109 H1' C A 4 -11.209 -0.206 1.279 1.00 0.00 H -ATOM 110 N1 C A 4 -9.306 -0.991 1.778 1.00 0.00 N -ATOM 111 C6 C A 4 -8.229 -1.731 1.506 1.00 0.00 C -ATOM 112 H6 C A 4 -8.160 -2.128 0.525 1.00 0.00 H -ATOM 113 C5 C A 4 -7.153 -1.868 2.335 1.00 0.00 C -ATOM 114 H5 C A 4 -6.208 -2.349 1.991 1.00 0.00 H -ATOM 115 C4 C A 4 -7.333 -1.291 3.584 1.00 0.00 C -ATOM 116 N4 C A 4 -6.283 -1.171 4.310 1.00 0.00 N -ATOM 117 H41 C A 4 -6.396 -0.528 5.073 1.00 0.00 H -ATOM 118 H42 C A 4 -5.396 -1.480 3.965 1.00 0.00 H -ATOM 119 N3 C A 4 -8.488 -0.688 3.977 1.00 0.00 N -ATOM 120 C2 C A 4 -9.466 -0.485 3.081 1.00 0.00 C -ATOM 121 O2 C A 4 -10.492 0.072 3.451 1.00 0.00 O -ATOM 122 C3' C A 4 -9.285 0.025 -1.217 1.00 0.00 C -ATOM 123 H3' C A 4 -8.327 -0.448 -0.934 1.00 0.00 H -ATOM 124 C2' C A 4 -9.892 0.767 -0.025 1.00 0.00 C -ATOM 125 H2' C A 4 -9.183 1.120 0.633 1.00 0.00 H -ATOM 126 O2' C A 4 -11.058 1.628 -0.064 1.00 0.00 O -ATOM 127 HO2' C A 4 -11.092 2.030 -0.923 1.00 0.00 H -ATOM 128 O3' C A 4 -8.912 1.020 -2.283 1.00 0.00 O -ATOM 129 P G A 5 -7.505 1.644 -2.077 1.00 0.00 P -ATOM 130 OP1 G A 5 -7.412 2.143 -0.706 1.00 0.00 O -ATOM 131 OP2 G A 5 -7.349 2.644 -3.147 1.00 0.00 O -ATOM 132 O5' G A 5 -6.350 0.507 -2.337 1.00 0.00 O -ATOM 133 C5' G A 5 -5.595 0.101 -1.345 1.00 0.00 C -ATOM 134 H5' G A 5 -6.212 -0.310 -0.532 1.00 0.00 H -ATOM 135 H5'' G A 5 -4.927 0.906 -1.012 1.00 0.00 H -ATOM 136 C4' G A 5 -4.690 -1.113 -1.692 1.00 0.00 C -ATOM 137 H4' G A 5 -5.305 -2.002 -1.762 1.00 0.00 H -ATOM 138 O4' G A 5 -3.937 -0.850 -2.899 1.00 0.00 O -ATOM 139 C1' G A 5 -2.599 -0.365 -2.584 1.00 0.00 C -ATOM 140 H1' G A 5 -1.904 -0.555 -3.358 1.00 0.00 H -ATOM 141 N9 G A 5 -2.782 1.133 -2.694 1.00 0.00 N -ATOM 142 C8 G A 5 -3.379 1.849 -3.677 1.00 0.00 C -ATOM 143 H8 G A 5 -3.813 1.344 -4.556 1.00 0.00 H -ATOM 144 N7 G A 5 -3.310 3.167 -3.560 1.00 0.00 N -ATOM 145 C5 G A 5 -2.625 3.352 -2.365 1.00 0.00 C -ATOM 146 C6 G A 5 -2.326 4.520 -1.648 1.00 0.00 C -ATOM 147 O6 G A 5 -2.446 5.748 -1.947 1.00 0.00 O -ATOM 148 N1 G A 5 -1.814 4.255 -0.405 1.00 0.00 N -ATOM 149 H1 G A 5 -1.646 5.007 0.237 1.00 0.00 H -ATOM 150 C2 G A 5 -1.608 3.030 0.070 1.00 0.00 C -ATOM 151 N2 G A 5 -1.029 2.967 1.292 1.00 0.00 N -ATOM 152 H21 G A 5 -0.727 3.818 1.795 1.00 0.00 H -ATOM 153 H22 G A 5 -0.762 2.031 1.641 1.00 0.00 H -ATOM 154 N3 G A 5 -1.881 1.896 -0.550 1.00 0.00 N -ATOM 155 C4 G A 5 -2.399 2.106 -1.777 1.00 0.00 C -ATOM 156 C3' G A 5 -3.682 -1.274 -0.546 1.00 0.00 C -ATOM 157 H3' G A 5 -3.711 -0.398 0.081 1.00 0.00 H -ATOM 158 C2' G A 5 -2.307 -1.053 -1.238 1.00 0.00 C -ATOM 159 H2' G A 5 -1.597 -0.425 -0.723 1.00 0.00 H -ATOM 160 O2' G A 5 -1.694 -2.164 -1.814 1.00 0.00 O -ATOM 161 HO2' G A 5 -1.384 -2.639 -1.066 1.00 0.00 H -ATOM 162 O3' G A 5 -3.839 -2.413 0.268 1.00 0.00 O -ATOM 163 P U A 6 -3.124 -2.523 1.740 1.00 0.00 P -ATOM 164 OP1 U A 6 -3.939 -1.580 2.589 1.00 0.00 O -ATOM 165 OP2 U A 6 -1.646 -2.371 1.683 1.00 0.00 O -ATOM 166 O5' U A 6 -3.533 -4.099 2.291 1.00 0.00 O -ATOM 167 C5' U A 6 -3.266 -4.353 3.686 1.00 0.00 C -ATOM 168 H5' U A 6 -3.839 -3.644 4.239 1.00 0.00 H -ATOM 169 H5'' U A 6 -2.220 -4.165 3.893 1.00 0.00 H -ATOM 170 C4' U A 6 -3.700 -5.808 4.025 1.00 0.00 C -ATOM 171 H4' U A 6 -4.799 -5.836 4.234 1.00 0.00 H -ATOM 172 O4' U A 6 -3.443 -6.756 2.968 1.00 0.00 O -ATOM 173 C1' U A 6 -2.250 -7.444 3.260 1.00 0.00 C -ATOM 174 H1' U A 6 -2.309 -8.457 2.845 1.00 0.00 H -ATOM 175 N1 U A 6 -0.872 -6.894 2.953 1.00 0.00 N -ATOM 176 C6 U A 6 -0.885 -5.898 2.016 1.00 0.00 C -ATOM 177 H6 U A 6 -1.753 -5.336 1.644 1.00 0.00 H -ATOM 178 C5 U A 6 0.312 -5.434 1.544 1.00 0.00 C -ATOM 179 H5 U A 6 0.235 -4.704 0.797 1.00 0.00 H -ATOM 180 C4 U A 6 1.571 -5.839 2.014 1.00 0.00 C -ATOM 181 O4 U A 6 2.661 -5.492 1.517 1.00 0.00 O -ATOM 182 N3 U A 6 1.540 -6.773 3.038 1.00 0.00 N -ATOM 183 H3 U A 6 2.435 -7.065 3.458 1.00 0.00 H -ATOM 184 C2 U A 6 0.377 -7.378 3.502 1.00 0.00 C -ATOM 185 O2 U A 6 0.428 -8.397 4.107 1.00 0.00 O -ATOM 186 C3' U A 6 -3.004 -6.370 5.286 1.00 0.00 C -ATOM 187 H3' U A 6 -2.225 -5.687 5.551 1.00 0.00 H -ATOM 188 C2' U A 6 -2.438 -7.784 4.756 1.00 0.00 C -ATOM 189 H2' U A 6 -1.430 -8.042 5.284 1.00 0.00 H -ATOM 190 O2' U A 6 -3.292 -8.903 4.780 1.00 0.00 O -ATOM 191 HO2' U A 6 -3.090 -9.406 5.596 1.00 0.00 H -ATOM 192 O3' U A 6 -3.979 -6.499 6.302 1.00 0.00 O -ATOM 193 P A A 7 -3.706 -7.046 7.784 1.00 0.00 P -ATOM 194 OP1 A A 7 -2.497 -7.878 7.851 1.00 0.00 O -ATOM 195 OP2 A A 7 -5.024 -7.507 8.339 1.00 0.00 O -ATOM 196 O5' A A 7 -3.306 -5.758 8.667 1.00 0.00 O -ATOM 197 C5' A A 7 -4.323 -5.002 9.318 1.00 0.00 C -ATOM 198 H5' A A 7 -4.933 -5.706 9.870 1.00 0.00 H -ATOM 199 H5'' A A 7 -4.870 -4.469 8.551 1.00 0.00 H -ATOM 200 C4' A A 7 -3.700 -3.998 10.341 1.00 0.00 C -ATOM 201 H4' A A 7 -3.142 -4.631 11.044 1.00 0.00 H -ATOM 202 O4' A A 7 -2.976 -2.809 9.915 1.00 0.00 O -ATOM 203 C1' A A 7 -3.918 -1.849 9.553 1.00 0.00 C -ATOM 204 H1' A A 7 -3.654 -0.968 10.127 1.00 0.00 H -ATOM 205 N9 A A 7 -3.856 -1.634 8.093 1.00 0.00 N -ATOM 206 C8 A A 7 -3.304 -2.401 7.071 1.00 0.00 C -ATOM 207 H8 A A 7 -2.950 -3.434 7.318 1.00 0.00 H -ATOM 208 N7 A A 7 -3.248 -1.827 5.930 1.00 0.00 N -ATOM 209 C5 A A 7 -3.810 -0.613 6.163 1.00 0.00 C -ATOM 210 C6 A A 7 -3.913 0.567 5.378 1.00 0.00 C -ATOM 211 N6 A A 7 -3.731 0.715 4.059 1.00 0.00 N -ATOM 212 H61 A A 7 -4.220 1.471 3.554 1.00 0.00 H -ATOM 213 H62 A A 7 -3.319 -0.074 3.569 1.00 0.00 H -ATOM 214 N1 A A 7 -4.351 1.688 5.886 1.00 0.00 N -ATOM 215 C2 A A 7 -4.616 1.687 7.150 1.00 0.00 C -ATOM 216 H2 A A 7 -4.870 2.703 7.443 1.00 0.00 H -ATOM 217 N3 A A 7 -4.551 0.740 8.055 1.00 0.00 N -ATOM 218 C4 A A 7 -4.109 -0.417 7.465 1.00 0.00 C -ATOM 219 C3' A A 7 -4.838 -3.392 11.137 1.00 0.00 C -ATOM 220 H3' A A 7 -5.636 -4.138 11.197 1.00 0.00 H -ATOM 221 C2' A A 7 -5.310 -2.301 10.138 1.00 0.00 C -ATOM 222 H2' A A 7 -5.835 -2.887 9.404 1.00 0.00 H -ATOM 223 O2' A A 7 -6.109 -1.246 10.632 1.00 0.00 O -ATOM 224 HO2' A A 7 -6.201 -0.465 9.991 1.00 0.00 H -ATOM 225 O3' A A 7 -4.575 -2.744 12.419 1.00 0.00 O -ATOM 226 P A A 8 -3.875 -3.489 13.658 1.00 0.00 P -ATOM 227 OP1 A A 8 -4.721 -4.622 14.027 1.00 0.00 O -ATOM 228 OP2 A A 8 -3.472 -2.506 14.658 1.00 0.00 O -ATOM 229 O5' A A 8 -2.443 -4.136 13.207 1.00 0.00 O -ATOM 230 C5' A A 8 -1.345 -3.301 12.825 1.00 0.00 C -ATOM 231 H5' A A 8 -1.131 -2.609 13.647 1.00 0.00 H -ATOM 232 H5'' A A 8 -1.461 -2.707 11.917 1.00 0.00 H -ATOM 233 C4' A A 8 -0.125 -4.163 12.509 1.00 0.00 C -ATOM 234 H4' A A 8 -0.129 -4.892 13.256 1.00 0.00 H -ATOM 235 O4' A A 8 -0.350 -4.860 11.270 1.00 0.00 O -ATOM 236 C1' A A 8 0.804 -4.879 10.471 1.00 0.00 C -ATOM 237 H1' A A 8 1.070 -5.866 10.030 1.00 0.00 H -ATOM 238 N9 A A 8 0.604 -3.944 9.269 1.00 0.00 N -ATOM 239 C8 A A 8 0.141 -2.659 9.295 1.00 0.00 C -ATOM 240 H8 A A 8 -0.217 -2.178 10.234 1.00 0.00 H -ATOM 241 N7 A A 8 -0.136 -2.192 8.105 1.00 0.00 N -ATOM 242 C5 A A 8 0.295 -3.241 7.250 1.00 0.00 C -ATOM 243 C6 A A 8 0.386 -3.474 5.828 1.00 0.00 C -ATOM 244 N6 A A 8 0.139 -2.589 4.890 1.00 0.00 N -ATOM 245 H61 A A 8 0.092 -3.005 3.957 1.00 0.00 H -ATOM 246 H62 A A 8 -0.458 -1.777 5.151 1.00 0.00 H -ATOM 247 N1 A A 8 0.897 -4.593 5.299 1.00 0.00 N -ATOM 248 C2 A A 8 1.340 -5.490 6.181 1.00 0.00 C -ATOM 249 H2 A A 8 1.760 -6.255 5.699 1.00 0.00 H -ATOM 250 N3 A A 8 1.383 -5.525 7.487 1.00 0.00 N -ATOM 251 C4 A A 8 0.777 -4.344 7.945 1.00 0.00 C -ATOM 252 C3' A A 8 1.221 -3.548 12.475 1.00 0.00 C -ATOM 253 H3' A A 8 1.063 -2.517 11.997 1.00 0.00 H -ATOM 254 C2' A A 8 1.902 -4.592 11.542 1.00 0.00 C -ATOM 255 H2' A A 8 2.661 -4.095 10.960 1.00 0.00 H -ATOM 256 O2' A A 8 2.465 -5.757 12.180 1.00 0.00 O -ATOM 257 HO2' A A 8 3.398 -5.488 12.249 1.00 0.00 H -ATOM 258 O3' A A 8 1.820 -3.404 13.800 1.00 0.00 O -ATOM 259 HO3' A A 8 1.156 -2.987 14.362 1.00 0.00 H +ATOM 1 HO5' A A 1 -7.082 -11.946 -11.791 1.00 0.00 H +ATOM 2 O5' A A 1 -7.166 -12.304 -10.897 1.00 0.00 O +ATOM 3 C5' A A 1 -7.926 -11.319 -10.089 1.00 0.00 C +ATOM 4 H5' A A 1 -8.995 -11.441 -10.244 1.00 0.00 H +ATOM 5 H5'' A A 1 -7.503 -10.350 -10.231 1.00 0.00 H +ATOM 6 C4' A A 1 -7.848 -11.631 -8.561 1.00 0.00 C +ATOM 7 H4' A A 1 -8.095 -12.687 -8.383 1.00 0.00 H +ATOM 8 O4' A A 1 -6.463 -11.484 -8.098 1.00 0.00 O +ATOM 9 C1' A A 1 -6.509 -11.080 -6.723 1.00 0.00 C +ATOM 10 H1' A A 1 -5.871 -11.783 -6.117 1.00 0.00 H +ATOM 11 N9 A A 1 -5.841 -9.775 -6.693 1.00 0.00 N +ATOM 12 C8 A A 1 -5.524 -8.921 -7.751 1.00 0.00 C +ATOM 13 H8 A A 1 -6.038 -8.979 -8.640 1.00 0.00 H +ATOM 14 N7 A A 1 -4.452 -8.236 -7.447 1.00 0.00 N +ATOM 15 C5 A A 1 -4.223 -8.508 -6.121 1.00 0.00 C +ATOM 16 C6 A A 1 -3.384 -7.952 -5.136 1.00 0.00 C +ATOM 17 N6 A A 1 -2.502 -6.953 -5.305 1.00 0.00 N +ATOM 18 H61 A A 1 -2.148 -6.608 -4.465 1.00 0.00 H +ATOM 19 H62 A A 1 -2.388 -6.457 -6.170 1.00 0.00 H +ATOM 20 N1 A A 1 -3.408 -8.351 -3.837 1.00 0.00 N +ATOM 21 C2 A A 1 -4.313 -9.292 -3.477 1.00 0.00 C +ATOM 22 H2 A A 1 -4.448 -9.564 -2.416 1.00 0.00 H +ATOM 23 N3 A A 1 -5.101 -9.882 -4.313 1.00 0.00 N +ATOM 24 C4 A A 1 -5.091 -9.373 -5.605 1.00 0.00 C +ATOM 25 C3' A A 1 -8.722 -10.820 -7.522 1.00 0.00 C +ATOM 26 H3' A A 1 -8.700 -9.752 -7.677 1.00 0.00 H +ATOM 27 C2' A A 1 -7.936 -11.118 -6.272 1.00 0.00 C +ATOM 28 H2' A A 1 -8.060 -10.335 -5.434 1.00 0.00 H +ATOM 29 O2' A A 1 -8.018 -12.496 -5.705 1.00 0.00 O +ATOM 30 HO2' A A 1 -8.428 -12.410 -4.837 1.00 0.00 H +ATOM 31 O3' A A 1 -10.145 -11.223 -7.309 1.00 0.00 O +ATOM 32 P A A 2 -11.419 -10.655 -8.157 1.00 0.00 P +ATOM 33 OP1 A A 2 -12.702 -11.092 -7.534 1.00 0.00 O +ATOM 34 OP2 A A 2 -11.230 -11.151 -9.563 1.00 0.00 O +ATOM 35 O5' A A 2 -11.367 -9.035 -8.303 1.00 0.00 O +ATOM 36 C5' A A 2 -11.704 -8.142 -7.255 1.00 0.00 C +ATOM 37 H5' A A 2 -11.022 -8.221 -6.420 1.00 0.00 H +ATOM 38 H5'' A A 2 -12.786 -8.244 -6.909 1.00 0.00 H +ATOM 39 C4' A A 2 -11.730 -6.688 -7.792 1.00 0.00 C +ATOM 40 H4' A A 2 -12.128 -6.699 -8.753 1.00 0.00 H +ATOM 41 O4' A A 2 -12.475 -5.806 -7.004 1.00 0.00 O +ATOM 42 C1' A A 2 -11.955 -4.508 -7.050 1.00 0.00 C +ATOM 43 H1' A A 2 -12.729 -3.886 -7.444 1.00 0.00 H +ATOM 44 N9 A A 2 -11.646 -4.006 -5.654 1.00 0.00 N +ATOM 45 C8 A A 2 -12.539 -3.936 -4.604 1.00 0.00 C +ATOM 46 H8 A A 2 -13.453 -4.566 -4.604 1.00 0.00 H +ATOM 47 N7 A A 2 -12.429 -2.937 -3.760 1.00 0.00 N +ATOM 48 C5 A A 2 -11.182 -2.379 -4.155 1.00 0.00 C +ATOM 49 C6 A A 2 -10.336 -1.325 -3.661 1.00 0.00 C +ATOM 50 N6 A A 2 -10.511 -0.575 -2.607 1.00 0.00 N +ATOM 51 H61 A A 2 -9.703 -0.088 -2.408 1.00 0.00 H +ATOM 52 H62 A A 2 -11.167 -0.801 -1.927 1.00 0.00 H +ATOM 53 N1 A A 2 -9.236 -1.073 -4.311 1.00 0.00 N +ATOM 54 C2 A A 2 -8.899 -1.711 -5.403 1.00 0.00 C +ATOM 55 H2 A A 2 -7.920 -1.533 -5.894 1.00 0.00 H +ATOM 56 N3 A A 2 -9.607 -2.666 -6.013 1.00 0.00 N +ATOM 57 C4 A A 2 -10.753 -2.979 -5.361 1.00 0.00 C +ATOM 58 C3' A A 2 -10.360 -5.967 -7.849 1.00 0.00 C +ATOM 59 H3' A A 2 -9.999 -5.972 -6.843 1.00 0.00 H +ATOM 60 C2' A A 2 -10.919 -4.554 -8.187 1.00 0.00 C +ATOM 61 H2' A A 2 -10.183 -3.771 -8.030 1.00 0.00 H +ATOM 62 O2' A A 2 -11.520 -4.417 -9.472 1.00 0.00 O +ATOM 63 HO2' A A 2 -10.838 -4.561 -10.173 1.00 0.00 H +ATOM 64 O3' A A 2 -9.483 -6.469 -8.825 1.00 0.00 O +ATOM 65 P A A 3 -7.978 -6.304 -8.673 1.00 0.00 P +ATOM 66 OP1 A A 3 -7.549 -4.988 -9.071 1.00 0.00 O +ATOM 67 OP2 A A 3 -7.468 -7.489 -9.353 1.00 0.00 O +ATOM 68 O5' A A 3 -7.618 -6.548 -7.152 1.00 0.00 O +ATOM 69 C5' A A 3 -7.577 -5.508 -6.088 1.00 0.00 C +ATOM 70 H5' A A 3 -8.591 -5.050 -6.010 1.00 0.00 H +ATOM 71 H5'' A A 3 -6.882 -4.722 -6.369 1.00 0.00 H +ATOM 72 C4' A A 3 -7.230 -6.142 -4.706 1.00 0.00 C +ATOM 73 H4' A A 3 -7.229 -7.205 -4.749 1.00 0.00 H +ATOM 74 O4' A A 3 -5.892 -5.676 -4.301 1.00 0.00 O +ATOM 75 C1' A A 3 -5.743 -5.970 -3.002 1.00 0.00 C +ATOM 76 H1' A A 3 -5.134 -6.836 -2.925 1.00 0.00 H +ATOM 77 N9 A A 3 -5.100 -4.900 -2.204 1.00 0.00 N +ATOM 78 C8 A A 3 -3.832 -4.978 -1.701 1.00 0.00 C +ATOM 79 H8 A A 3 -3.316 -5.910 -1.798 1.00 0.00 H +ATOM 80 N7 A A 3 -3.371 -3.934 -1.134 1.00 0.00 N +ATOM 81 C5 A A 3 -4.474 -3.014 -1.289 1.00 0.00 C +ATOM 82 C6 A A 3 -4.618 -1.658 -0.955 1.00 0.00 C +ATOM 83 N6 A A 3 -3.755 -0.892 -0.356 1.00 0.00 N +ATOM 84 H61 A A 3 -3.903 0.110 -0.363 1.00 0.00 H +ATOM 85 H62 A A 3 -2.962 -1.263 0.121 1.00 0.00 H +ATOM 86 N1 A A 3 -5.640 -0.940 -1.471 1.00 0.00 N +ATOM 87 C2 A A 3 -6.593 -1.602 -2.148 1.00 0.00 C +ATOM 88 H2 A A 3 -7.439 -1.048 -2.423 1.00 0.00 H +ATOM 89 N3 A A 3 -6.584 -2.885 -2.487 1.00 0.00 N +ATOM 90 C4 A A 3 -5.481 -3.560 -2.013 1.00 0.00 C +ATOM 91 C3' A A 3 -8.149 -5.807 -3.449 1.00 0.00 C +ATOM 92 H3' A A 3 -8.148 -4.770 -3.327 1.00 0.00 H +ATOM 93 C2' A A 3 -7.132 -6.374 -2.396 1.00 0.00 C +ATOM 94 H2' A A 3 -7.320 -5.956 -1.386 1.00 0.00 H +ATOM 95 O2' A A 3 -7.049 -7.771 -2.266 1.00 0.00 O +ATOM 96 HO2' A A 3 -6.282 -8.050 -1.818 1.00 0.00 H +ATOM 97 O3' A A 3 -9.542 -6.350 -3.271 1.00 0.00 O +ATOM 98 P C A 4 -10.455 -6.076 -1.851 1.00 0.00 P +ATOM 99 OP1 C A 4 -9.875 -6.861 -0.726 1.00 0.00 O +ATOM 100 OP2 C A 4 -11.892 -6.292 -2.177 1.00 0.00 O +ATOM 101 O5' C A 4 -10.334 -4.427 -1.658 1.00 0.00 O +ATOM 102 C5' C A 4 -9.366 -3.901 -0.757 1.00 0.00 C +ATOM 103 H5' C A 4 -9.172 -2.859 -1.104 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.418 -4.432 -0.815 1.00 0.00 H +ATOM 105 C4' C A 4 -9.919 -3.903 0.751 1.00 0.00 C +ATOM 106 H4' C A 4 -10.659 -4.738 0.820 1.00 0.00 H +ATOM 107 O4' C A 4 -8.866 -4.419 1.489 1.00 0.00 O +ATOM 108 C1' C A 4 -8.866 -3.760 2.737 1.00 0.00 C +ATOM 109 H1' C A 4 -9.385 -4.379 3.449 1.00 0.00 H +ATOM 110 N1 C A 4 -7.411 -3.530 3.283 1.00 0.00 N +ATOM 111 C6 C A 4 -6.427 -2.845 2.542 1.00 0.00 C +ATOM 112 H6 C A 4 -6.630 -2.415 1.612 1.00 0.00 H +ATOM 113 C5 C A 4 -5.131 -2.871 2.924 1.00 0.00 C +ATOM 114 H5 C A 4 -4.358 -2.388 2.268 1.00 0.00 H +ATOM 115 C4 C A 4 -4.823 -3.627 4.061 1.00 0.00 C +ATOM 116 N4 C A 4 -3.547 -3.683 4.392 1.00 0.00 N +ATOM 117 H41 C A 4 -3.258 -4.110 5.263 1.00 0.00 H +ATOM 118 H42 C A 4 -2.875 -3.228 3.758 1.00 0.00 H +ATOM 119 N3 C A 4 -5.699 -4.267 4.780 1.00 0.00 N +ATOM 120 C2 C A 4 -7.037 -4.147 4.481 1.00 0.00 C +ATOM 121 O2 C A 4 -7.805 -4.614 5.282 1.00 0.00 O +ATOM 122 C3' C A 4 -10.541 -2.594 1.355 1.00 0.00 C +ATOM 123 H3' C A 4 -10.148 -1.839 0.661 1.00 0.00 H +ATOM 124 C2' C A 4 -9.725 -2.477 2.679 1.00 0.00 C +ATOM 125 H2' C A 4 -8.984 -1.684 2.528 1.00 0.00 H +ATOM 126 O2' C A 4 -10.460 -2.399 3.922 1.00 0.00 O +ATOM 127 HO2' C A 4 -9.877 -2.140 4.654 1.00 0.00 H +ATOM 128 O3' C A 4 -11.901 -2.559 1.432 1.00 0.00 O +ATOM 129 P G A 5 -12.826 -1.336 0.999 1.00 0.00 P +ATOM 130 OP1 G A 5 -14.244 -1.727 1.160 1.00 0.00 O +ATOM 131 OP2 G A 5 -12.348 -0.938 -0.338 1.00 0.00 O +ATOM 132 O5' G A 5 -12.607 -0.025 1.950 1.00 0.00 O +ATOM 133 C5' G A 5 -11.365 0.558 2.292 1.00 0.00 C +ATOM 134 H5' G A 5 -10.860 -0.117 3.000 1.00 0.00 H +ATOM 135 H5'' G A 5 -11.599 1.346 2.985 1.00 0.00 H +ATOM 136 C4' G A 5 -10.500 1.157 1.154 1.00 0.00 C +ATOM 137 H4' G A 5 -10.978 1.039 0.170 1.00 0.00 H +ATOM 138 O4' G A 5 -9.284 0.510 1.169 1.00 0.00 O +ATOM 139 C1' G A 5 -8.419 1.096 2.214 1.00 0.00 C +ATOM 140 H1' G A 5 -8.403 0.505 3.103 1.00 0.00 H +ATOM 141 N9 G A 5 -7.073 1.317 1.803 1.00 0.00 N +ATOM 142 C8 G A 5 -5.960 0.928 2.414 1.00 0.00 C +ATOM 143 H8 G A 5 -5.960 0.328 3.290 1.00 0.00 H +ATOM 144 N7 G A 5 -4.879 1.333 1.756 1.00 0.00 N +ATOM 145 C5 G A 5 -5.295 2.134 0.705 1.00 0.00 C +ATOM 146 C6 G A 5 -4.699 3.032 -0.273 1.00 0.00 C +ATOM 147 O6 G A 5 -3.573 3.340 -0.550 1.00 0.00 O +ATOM 148 N1 G A 5 -5.641 3.685 -1.079 1.00 0.00 N +ATOM 149 H1 G A 5 -5.228 4.485 -1.439 1.00 0.00 H +ATOM 150 C2 G A 5 -6.954 3.421 -1.115 1.00 0.00 C +ATOM 151 N2 G A 5 -7.700 4.351 -1.617 1.00 0.00 N +ATOM 152 H21 G A 5 -8.597 4.133 -1.284 1.00 0.00 H +ATOM 153 H22 G A 5 -7.372 5.267 -1.813 1.00 0.00 H +ATOM 154 N3 G A 5 -7.498 2.634 -0.254 1.00 0.00 N +ATOM 155 C4 G A 5 -6.658 1.970 0.636 1.00 0.00 C +ATOM 156 C3' G A 5 -10.057 2.591 1.437 1.00 0.00 C +ATOM 157 H3' G A 5 -9.646 2.989 0.468 1.00 0.00 H +ATOM 158 C2' G A 5 -8.989 2.500 2.503 1.00 0.00 C +ATOM 159 H2' G A 5 -8.400 3.361 2.400 1.00 0.00 H +ATOM 160 O2' G A 5 -9.424 2.420 3.826 1.00 0.00 O +ATOM 161 HO2' G A 5 -9.591 1.487 3.992 1.00 0.00 H +ATOM 162 O3' G A 5 -11.025 3.609 1.698 1.00 0.00 O +ATOM 163 P U A 6 -10.727 5.168 1.273 1.00 0.00 P +ATOM 164 OP1 U A 6 -12.007 5.856 1.303 1.00 0.00 O +ATOM 165 OP2 U A 6 -9.913 5.294 0.023 1.00 0.00 O +ATOM 166 O5' U A 6 -9.779 5.670 2.474 1.00 0.00 O +ATOM 167 C5' U A 6 -8.970 6.886 2.432 1.00 0.00 C +ATOM 168 H5' U A 6 -9.575 7.807 2.438 1.00 0.00 H +ATOM 169 H5'' U A 6 -8.330 6.878 1.555 1.00 0.00 H +ATOM 170 C4' U A 6 -8.078 6.831 3.689 1.00 0.00 C +ATOM 171 H4' U A 6 -8.823 6.556 4.438 1.00 0.00 H +ATOM 172 O4' U A 6 -7.081 5.819 3.708 1.00 0.00 O +ATOM 173 C1' U A 6 -6.141 6.077 4.742 1.00 0.00 C +ATOM 174 H1' U A 6 -6.310 5.554 5.625 1.00 0.00 H +ATOM 175 N1 U A 6 -4.753 5.680 4.301 1.00 0.00 N +ATOM 176 C6 U A 6 -4.609 4.650 3.455 1.00 0.00 C +ATOM 177 H6 U A 6 -5.526 4.143 3.088 1.00 0.00 H +ATOM 178 C5 U A 6 -3.369 4.166 3.095 1.00 0.00 C +ATOM 179 H5 U A 6 -3.252 3.299 2.446 1.00 0.00 H +ATOM 180 C4 U A 6 -2.130 4.755 3.648 1.00 0.00 C +ATOM 181 O4 U A 6 -1.026 4.354 3.387 1.00 0.00 O +ATOM 182 N3 U A 6 -2.387 5.672 4.577 1.00 0.00 N +ATOM 183 H3 U A 6 -1.609 5.767 5.278 1.00 0.00 H +ATOM 184 C2 U A 6 -3.645 6.104 5.076 1.00 0.00 C +ATOM 185 O2 U A 6 -3.681 6.661 6.216 1.00 0.00 O +ATOM 186 C3' U A 6 -7.384 8.148 4.100 1.00 0.00 C +ATOM 187 H3' U A 6 -6.760 8.427 3.246 1.00 0.00 H +ATOM 188 C2' U A 6 -6.476 7.553 5.242 1.00 0.00 C +ATOM 189 H2' U A 6 -5.556 8.132 5.369 1.00 0.00 H +ATOM 190 O2' U A 6 -7.116 7.590 6.519 1.00 0.00 O +ATOM 191 HO2' U A 6 -6.398 7.458 7.165 1.00 0.00 H +ATOM 192 O3' U A 6 -8.268 9.204 4.283 1.00 0.00 O +ATOM 193 P A A 7 -7.720 10.756 4.614 1.00 0.00 P +ATOM 194 OP1 A A 7 -6.297 10.772 5.098 1.00 0.00 O +ATOM 195 OP2 A A 7 -8.833 11.367 5.457 1.00 0.00 O +ATOM 196 O5' A A 7 -7.650 11.494 3.170 1.00 0.00 O +ATOM 197 C5' A A 7 -6.514 11.244 2.313 1.00 0.00 C +ATOM 198 H5' A A 7 -6.845 11.126 1.318 1.00 0.00 H +ATOM 199 H5'' A A 7 -6.121 10.293 2.554 1.00 0.00 H +ATOM 200 C4' A A 7 -5.486 12.384 2.332 1.00 0.00 C +ATOM 201 H4' A A 7 -5.972 13.256 2.863 1.00 0.00 H +ATOM 202 O4' A A 7 -4.292 12.134 3.024 1.00 0.00 O +ATOM 203 C1' A A 7 -3.326 11.844 2.069 1.00 0.00 C +ATOM 204 H1' A A 7 -2.297 12.116 2.401 1.00 0.00 H +ATOM 205 N9 A A 7 -3.318 10.326 1.974 1.00 0.00 N +ATOM 206 C8 A A 7 -3.579 9.469 2.999 1.00 0.00 C +ATOM 207 H8 A A 7 -3.845 9.898 3.920 1.00 0.00 H +ATOM 208 N7 A A 7 -3.513 8.199 2.646 1.00 0.00 N +ATOM 209 C5 A A 7 -3.054 8.252 1.365 1.00 0.00 C +ATOM 210 C6 A A 7 -2.662 7.287 0.417 1.00 0.00 C +ATOM 211 N6 A A 7 -2.745 5.955 0.536 1.00 0.00 N +ATOM 212 H61 A A 7 -2.556 5.394 -0.306 1.00 0.00 H +ATOM 213 H62 A A 7 -2.963 5.487 1.416 1.00 0.00 H +ATOM 214 N1 A A 7 -2.258 7.666 -0.827 1.00 0.00 N +ATOM 215 C2 A A 7 -2.292 8.930 -1.104 1.00 0.00 C +ATOM 216 H2 A A 7 -1.926 9.231 -2.086 1.00 0.00 H +ATOM 217 N3 A A 7 -2.567 9.974 -0.263 1.00 0.00 N +ATOM 218 C4 A A 7 -2.950 9.563 0.942 1.00 0.00 C +ATOM 219 C3' A A 7 -5.055 12.898 0.881 1.00 0.00 C +ATOM 220 H3' A A 7 -5.425 12.095 0.181 1.00 0.00 H +ATOM 221 C2' A A 7 -3.559 12.765 0.905 1.00 0.00 C +ATOM 222 H2' A A 7 -3.299 12.354 -0.082 1.00 0.00 H +ATOM 223 O2' A A 7 -2.778 13.964 1.129 1.00 0.00 O +ATOM 224 HO2' A A 7 -1.943 13.652 1.541 1.00 0.00 H +ATOM 225 O3' A A 7 -5.494 14.194 0.548 1.00 0.00 O +ATOM 226 P A A 8 -5.670 14.616 -0.975 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.500 16.127 -1.029 1.00 0.00 O +ATOM 228 OP2 A A 8 -6.940 14.005 -1.490 1.00 0.00 O +ATOM 229 O5' A A 8 -4.436 14.014 -1.840 1.00 0.00 O +ATOM 230 C5' A A 8 -4.376 12.731 -2.506 1.00 0.00 C +ATOM 231 H5' A A 8 -3.371 12.275 -2.342 1.00 0.00 H +ATOM 232 H5'' A A 8 -5.003 11.983 -2.131 1.00 0.00 H +ATOM 233 C4' A A 8 -4.609 12.735 -4.055 1.00 0.00 C +ATOM 234 H4' A A 8 -3.784 13.308 -4.483 1.00 0.00 H +ATOM 235 O4' A A 8 -4.539 11.408 -4.544 1.00 0.00 O +ATOM 236 C1' A A 8 -5.890 10.855 -4.497 1.00 0.00 C +ATOM 237 H1' A A 8 -5.964 10.152 -5.370 1.00 0.00 H +ATOM 238 N9 A A 8 -6.025 9.996 -3.268 1.00 0.00 N +ATOM 239 C8 A A 8 -6.674 10.306 -2.082 1.00 0.00 C +ATOM 240 H8 A A 8 -7.157 11.238 -1.951 1.00 0.00 H +ATOM 241 N7 A A 8 -6.544 9.434 -1.119 1.00 0.00 N +ATOM 242 C5 A A 8 -5.905 8.360 -1.817 1.00 0.00 C +ATOM 243 C6 A A 8 -5.499 7.048 -1.459 1.00 0.00 C +ATOM 244 N6 A A 8 -5.535 6.621 -0.210 1.00 0.00 N +ATOM 245 H61 A A 8 -4.935 5.904 0.027 1.00 0.00 H +ATOM 246 H62 A A 8 -5.861 7.312 0.458 1.00 0.00 H +ATOM 247 N1 A A 8 -4.991 6.195 -2.343 1.00 0.00 N +ATOM 248 C2 A A 8 -4.701 6.703 -3.528 1.00 0.00 C +ATOM 249 H2 A A 8 -4.160 6.039 -4.183 1.00 0.00 H +ATOM 250 N3 A A 8 -4.987 7.876 -4.104 1.00 0.00 N +ATOM 251 C4 A A 8 -5.584 8.680 -3.122 1.00 0.00 C +ATOM 252 C3' A A 8 -5.978 13.265 -4.518 1.00 0.00 C +ATOM 253 H3' A A 8 -6.456 13.910 -3.804 1.00 0.00 H +ATOM 254 C2' A A 8 -6.885 11.970 -4.616 1.00 0.00 C +ATOM 255 H2' A A 8 -7.551 11.956 -3.760 1.00 0.00 H +ATOM 256 O2' A A 8 -7.725 11.828 -5.805 1.00 0.00 O +ATOM 257 HO2' A A 8 -7.223 11.296 -6.441 1.00 0.00 H +ATOM 258 O3' A A 8 -5.864 14.013 -5.761 1.00 0.00 O +ATOM 259 HO3' A A 8 -5.372 13.473 -6.370 1.00 0.00 H TER 260 A A 8 -ATOM 261 HO5' A B 1 3.629 6.379 6.310 1.00 0.00 H -ATOM 262 O5' A B 1 3.058 6.662 7.044 1.00 0.00 O -ATOM 263 C5' A B 1 2.083 7.518 6.541 1.00 0.00 C -ATOM 264 H5' A B 1 1.962 7.178 5.592 1.00 0.00 H -ATOM 265 H5'' A B 1 2.561 8.475 6.392 1.00 0.00 H -ATOM 266 C4' A B 1 0.710 7.581 7.247 1.00 0.00 C -ATOM 267 H4' A B 1 0.104 8.242 6.700 1.00 0.00 H -ATOM 268 O4' A B 1 0.028 6.374 7.061 1.00 0.00 O -ATOM 269 C1' A B 1 0.164 5.553 8.160 1.00 0.00 C -ATOM 270 H1' A B 1 -0.843 5.382 8.556 1.00 0.00 H -ATOM 271 N9 A B 1 0.829 4.339 7.711 1.00 0.00 N -ATOM 272 C8 A B 1 2.076 3.842 8.103 1.00 0.00 C -ATOM 273 H8 A B 1 2.671 4.508 8.709 1.00 0.00 H -ATOM 274 N7 A B 1 2.462 2.750 7.485 1.00 0.00 N -ATOM 275 C5 A B 1 1.357 2.429 6.663 1.00 0.00 C -ATOM 276 C6 A B 1 0.950 1.312 5.906 1.00 0.00 C -ATOM 277 N6 A B 1 1.683 0.341 5.612 1.00 0.00 N -ATOM 278 H61 A B 1 1.273 -0.375 5.138 1.00 0.00 H -ATOM 279 H62 A B 1 2.646 0.330 5.931 1.00 0.00 H -ATOM 280 N1 A B 1 -0.289 1.297 5.380 1.00 0.00 N -ATOM 281 C2 A B 1 -1.132 2.243 5.658 1.00 0.00 C -ATOM 282 H2 A B 1 -2.068 2.322 5.083 1.00 0.00 H -ATOM 283 N3 A B 1 -0.935 3.312 6.375 1.00 0.00 N -ATOM 284 C4 A B 1 0.315 3.328 6.920 1.00 0.00 C -ATOM 285 C3' A B 1 0.802 7.821 8.763 1.00 0.00 C -ATOM 286 H3' A B 1 1.772 8.246 8.967 1.00 0.00 H -ATOM 287 C2' A B 1 0.915 6.413 9.236 1.00 0.00 C -ATOM 288 H2' A B 1 2.012 6.256 9.316 1.00 0.00 H -ATOM 289 O2' A B 1 0.268 6.183 10.449 1.00 0.00 O -ATOM 290 HO2' A B 1 -0.424 6.858 10.642 1.00 0.00 H -ATOM 291 O3' A B 1 -0.183 8.684 9.367 1.00 0.00 O -ATOM 292 P A B 2 -0.111 10.290 9.033 1.00 0.00 P -ATOM 293 OP1 A B 2 1.293 10.710 9.090 1.00 0.00 O -ATOM 294 OP2 A B 2 -1.098 10.990 9.934 1.00 0.00 O -ATOM 295 O5' A B 2 -0.560 10.334 7.550 1.00 0.00 O -ATOM 296 C5' A B 2 0.244 10.795 6.495 1.00 0.00 C -ATOM 297 H5' A B 2 1.194 10.182 6.463 1.00 0.00 H -ATOM 298 H5'' A B 2 0.612 11.769 6.844 1.00 0.00 H -ATOM 299 C4' A B 2 -0.562 10.815 5.166 1.00 0.00 C -ATOM 300 H4' A B 2 0.052 11.392 4.450 1.00 0.00 H -ATOM 301 O4' A B 2 -0.981 9.591 4.552 1.00 0.00 O -ATOM 302 C1' A B 2 -2.460 9.647 4.434 1.00 0.00 C -ATOM 303 H1' A B 2 -2.748 10.016 3.485 1.00 0.00 H -ATOM 304 N9 A B 2 -3.208 8.357 4.536 1.00 0.00 N -ATOM 305 C8 A B 2 -2.790 7.207 5.197 1.00 0.00 C -ATOM 306 H8 A B 2 -2.152 7.234 6.099 1.00 0.00 H -ATOM 307 N7 A B 2 -3.306 6.079 4.675 1.00 0.00 N -ATOM 308 C5 A B 2 -4.074 6.512 3.535 1.00 0.00 C -ATOM 309 C6 A B 2 -4.867 5.901 2.605 1.00 0.00 C -ATOM 310 N6 A B 2 -5.026 4.575 2.377 1.00 0.00 N -ATOM 311 H61 A B 2 -5.674 4.364 1.621 1.00 0.00 H -ATOM 312 H62 A B 2 -4.504 3.858 2.832 1.00 0.00 H -ATOM 313 N1 A B 2 -5.491 6.624 1.620 1.00 0.00 N -ATOM 314 C2 A B 2 -5.354 7.942 1.688 1.00 0.00 C -ATOM 315 H2 A B 2 -5.820 8.532 0.831 1.00 0.00 H -ATOM 316 N3 A B 2 -4.672 8.684 2.570 1.00 0.00 N -ATOM 317 C4 A B 2 -4.021 7.910 3.446 1.00 0.00 C -ATOM 318 C3' A B 2 -1.880 11.656 5.309 1.00 0.00 C -ATOM 319 H3' A B 2 -1.830 12.447 6.143 1.00 0.00 H -ATOM 320 C2' A B 2 -2.968 10.565 5.508 1.00 0.00 C -ATOM 321 H2' A B 2 -2.870 10.026 6.491 1.00 0.00 H -ATOM 322 O2' A B 2 -4.294 11.035 5.501 1.00 0.00 O -ATOM 323 HO2' A B 2 -4.820 10.284 5.219 1.00 0.00 H -ATOM 324 O3' A B 2 -2.204 12.480 4.139 1.00 0.00 O -ATOM 325 P A B 3 -1.186 13.479 3.372 1.00 0.00 P -ATOM 326 OP1 A B 3 -0.043 13.888 4.270 1.00 0.00 O -ATOM 327 OP2 A B 3 -2.012 14.639 2.874 1.00 0.00 O -ATOM 328 O5' A B 3 -0.647 12.654 2.152 1.00 0.00 O -ATOM 329 C5' A B 3 -1.493 12.130 1.123 1.00 0.00 C -ATOM 330 H5' A B 3 -2.016 12.859 0.554 1.00 0.00 H -ATOM 331 H5'' A B 3 -2.198 11.452 1.644 1.00 0.00 H -ATOM 332 C4' A B 3 -0.818 11.260 0.125 1.00 0.00 C -ATOM 333 H4' A B 3 -0.072 11.853 -0.486 1.00 0.00 H -ATOM 334 O4' A B 3 0.065 10.331 0.706 1.00 0.00 O -ATOM 335 C1' A B 3 0.260 9.254 -0.249 1.00 0.00 C -ATOM 336 H1' A B 3 1.251 9.184 -0.628 1.00 0.00 H -ATOM 337 N9 A B 3 -0.189 8.148 0.600 1.00 0.00 N -ATOM 338 C8 A B 3 -1.420 7.609 0.687 1.00 0.00 C -ATOM 339 H8 A B 3 -2.264 7.787 -0.003 1.00 0.00 H -ATOM 340 N7 A B 3 -1.537 6.721 1.536 1.00 0.00 N -ATOM 341 C5 A B 3 -0.237 6.507 2.018 1.00 0.00 C -ATOM 342 C6 A B 3 0.392 5.744 3.016 1.00 0.00 C -ATOM 343 N6 A B 3 -0.245 5.024 3.837 1.00 0.00 N -ATOM 344 H61 A B 3 0.223 4.456 4.467 1.00 0.00 H -ATOM 345 H62 A B 3 -1.262 5.027 3.896 1.00 0.00 H -ATOM 346 N1 A B 3 1.708 5.733 3.282 1.00 0.00 N -ATOM 347 C2 A B 3 2.416 6.654 2.538 1.00 0.00 C -ATOM 348 H2 A B 3 3.449 6.733 2.810 1.00 0.00 H -ATOM 349 N3 A B 3 1.965 7.522 1.613 1.00 0.00 N -ATOM 350 C4 A B 3 0.619 7.364 1.381 1.00 0.00 C -ATOM 351 C3' A B 3 -1.789 10.550 -0.764 1.00 0.00 C -ATOM 352 H3' A B 3 -2.421 9.998 -0.129 1.00 0.00 H -ATOM 353 C2' A B 3 -0.707 9.572 -1.441 1.00 0.00 C -ATOM 354 H2' A B 3 -1.189 8.634 -1.776 1.00 0.00 H -ATOM 355 O2' A B 3 0.171 10.165 -2.384 1.00 0.00 O -ATOM 356 HO2' A B 3 0.814 9.527 -2.669 1.00 0.00 H -ATOM 357 O3' A B 3 -2.502 11.451 -1.629 1.00 0.00 O -ATOM 358 HO3' A B 3 -3.368 11.080 -1.861 1.00 0.00 H +ATOM 261 HO5' A B 1 2.129 -9.089 13.139 1.00 0.00 H +ATOM 262 O5' A B 1 1.189 -9.044 13.336 1.00 0.00 O +ATOM 263 C5' A B 1 0.855 -7.750 12.881 1.00 0.00 C +ATOM 264 H5' A B 1 1.769 -7.213 12.707 1.00 0.00 H +ATOM 265 H5'' A B 1 0.313 -7.263 13.688 1.00 0.00 H +ATOM 266 C4' A B 1 0.011 -7.575 11.616 1.00 0.00 C +ATOM 267 H4' A B 1 -0.369 -6.571 11.716 1.00 0.00 H +ATOM 268 O4' A B 1 0.780 -7.664 10.423 1.00 0.00 O +ATOM 269 C1' A B 1 -0.224 -7.973 9.491 1.00 0.00 C +ATOM 270 H1' A B 1 -0.925 -7.114 9.447 1.00 0.00 H +ATOM 271 N9 A B 1 0.227 -8.114 8.089 1.00 0.00 N +ATOM 272 C8 A B 1 -0.269 -7.402 7.050 1.00 0.00 C +ATOM 273 H8 A B 1 -1.286 -6.987 7.081 1.00 0.00 H +ATOM 274 N7 A B 1 0.435 -7.355 5.981 1.00 0.00 N +ATOM 275 C5 A B 1 1.478 -8.187 6.337 1.00 0.00 C +ATOM 276 C6 A B 1 2.613 -8.595 5.647 1.00 0.00 C +ATOM 277 N6 A B 1 3.063 -8.010 4.535 1.00 0.00 N +ATOM 278 H61 A B 1 4.059 -8.175 4.306 1.00 0.00 H +ATOM 279 H62 A B 1 2.747 -7.089 4.341 1.00 0.00 H +ATOM 280 N1 A B 1 3.498 -9.412 6.165 1.00 0.00 N +ATOM 281 C2 A B 1 3.303 -9.801 7.430 1.00 0.00 C +ATOM 282 H2 A B 1 4.059 -10.421 7.806 1.00 0.00 H +ATOM 283 N3 A B 1 2.301 -9.492 8.220 1.00 0.00 N +ATOM 284 C4 A B 1 1.461 -8.626 7.635 1.00 0.00 C +ATOM 285 C3' A B 1 -1.212 -8.539 11.450 1.00 0.00 C +ATOM 286 H3' A B 1 -1.315 -9.317 12.284 1.00 0.00 H +ATOM 287 C2' A B 1 -0.844 -9.284 10.094 1.00 0.00 C +ATOM 288 H2' A B 1 -0.001 -9.969 10.261 1.00 0.00 H +ATOM 289 O2' A B 1 -1.909 -9.990 9.454 1.00 0.00 O +ATOM 290 HO2' A B 1 -2.676 -9.490 9.621 1.00 0.00 H +ATOM 291 O3' A B 1 -2.451 -7.918 11.282 1.00 0.00 O +ATOM 292 P A B 2 -3.255 -7.180 12.518 1.00 0.00 P +ATOM 293 OP1 A B 2 -2.319 -6.800 13.585 1.00 0.00 O +ATOM 294 OP2 A B 2 -4.401 -8.087 12.882 1.00 0.00 O +ATOM 295 O5' A B 2 -3.809 -5.925 11.785 1.00 0.00 O +ATOM 296 C5' A B 2 -2.880 -4.909 11.287 1.00 0.00 C +ATOM 297 H5' A B 2 -1.855 -5.197 11.500 1.00 0.00 H +ATOM 298 H5'' A B 2 -3.122 -4.009 11.859 1.00 0.00 H +ATOM 299 C4' A B 2 -2.941 -4.534 9.786 1.00 0.00 C +ATOM 300 H4' A B 2 -3.218 -5.409 9.276 1.00 0.00 H +ATOM 301 O4' A B 2 -4.019 -3.635 9.521 1.00 0.00 O +ATOM 302 C1' A B 2 -3.721 -3.150 8.190 1.00 0.00 C +ATOM 303 H1' A B 2 -4.298 -3.713 7.523 1.00 0.00 H +ATOM 304 N9 A B 2 -3.988 -1.688 7.969 1.00 0.00 N +ATOM 305 C8 A B 2 -5.000 -1.122 7.201 1.00 0.00 C +ATOM 306 H8 A B 2 -5.742 -1.739 6.710 1.00 0.00 H +ATOM 307 N7 A B 2 -4.824 0.139 6.876 1.00 0.00 N +ATOM 308 C5 A B 2 -3.681 0.517 7.657 1.00 0.00 C +ATOM 309 C6 A B 2 -2.903 1.670 7.870 1.00 0.00 C +ATOM 310 N6 A B 2 -3.037 2.787 7.210 1.00 0.00 N +ATOM 311 H61 A B 2 -2.168 3.343 7.330 1.00 0.00 H +ATOM 312 H62 A B 2 -3.663 2.769 6.397 1.00 0.00 H +ATOM 313 N1 A B 2 -1.873 1.729 8.753 1.00 0.00 N +ATOM 314 C2 A B 2 -1.556 0.502 9.243 1.00 0.00 C +ATOM 315 H2 A B 2 -0.767 0.447 9.988 1.00 0.00 H +ATOM 316 N3 A B 2 -2.124 -0.659 9.088 1.00 0.00 N +ATOM 317 C4 A B 2 -3.168 -0.618 8.311 1.00 0.00 C +ATOM 318 C3' A B 2 -1.686 -3.889 9.134 1.00 0.00 C +ATOM 319 H3' A B 2 -1.573 -3.023 9.769 1.00 0.00 H +ATOM 320 C2' A B 2 -2.282 -3.598 7.776 1.00 0.00 C +ATOM 321 H2' A B 2 -1.809 -2.778 7.257 1.00 0.00 H +ATOM 322 O2' A B 2 -2.446 -4.726 6.993 1.00 0.00 O +ATOM 323 HO2' A B 2 -2.116 -4.527 6.142 1.00 0.00 H +ATOM 324 O3' A B 2 -0.467 -4.722 9.155 1.00 0.00 O +ATOM 325 P A B 3 0.977 -4.032 9.125 1.00 0.00 P +ATOM 326 OP1 A B 3 1.909 -4.580 10.132 1.00 0.00 O +ATOM 327 OP2 A B 3 0.677 -2.616 9.209 1.00 0.00 O +ATOM 328 O5' A B 3 1.472 -4.294 7.606 1.00 0.00 O +ATOM 329 C5' A B 3 0.854 -3.678 6.497 1.00 0.00 C +ATOM 330 H5' A B 3 0.946 -2.586 6.618 1.00 0.00 H +ATOM 331 H5'' A B 3 -0.210 -3.961 6.472 1.00 0.00 H +ATOM 332 C4' A B 3 1.455 -4.078 5.200 1.00 0.00 C +ATOM 333 H4' A B 3 1.304 -5.127 5.126 1.00 0.00 H +ATOM 334 O4' A B 3 0.791 -3.255 4.168 1.00 0.00 O +ATOM 335 C1' A B 3 1.742 -2.466 3.524 1.00 0.00 C +ATOM 336 H1' A B 3 1.888 -2.986 2.560 1.00 0.00 H +ATOM 337 N9 A B 3 1.305 -1.062 3.257 1.00 0.00 N +ATOM 338 C8 A B 3 1.554 0.098 3.948 1.00 0.00 C +ATOM 339 H8 A B 3 2.119 0.168 4.886 1.00 0.00 H +ATOM 340 N7 A B 3 1.018 1.177 3.391 1.00 0.00 N +ATOM 341 C5 A B 3 0.378 0.669 2.262 1.00 0.00 C +ATOM 342 C6 A B 3 -0.400 1.284 1.236 1.00 0.00 C +ATOM 343 N6 A B 3 -0.797 2.552 1.113 1.00 0.00 N +ATOM 344 H61 A B 3 -1.257 2.751 0.242 1.00 0.00 H +ATOM 345 H62 A B 3 -0.720 3.162 1.907 1.00 0.00 H +ATOM 346 N1 A B 3 -0.877 0.550 0.228 1.00 0.00 N +ATOM 347 C2 A B 3 -0.529 -0.729 0.214 1.00 0.00 C +ATOM 348 H2 A B 3 -0.909 -1.282 -0.631 1.00 0.00 H +ATOM 349 N3 A B 3 0.207 -1.426 1.089 1.00 0.00 N +ATOM 350 C4 A B 3 0.566 -0.659 2.167 1.00 0.00 C +ATOM 351 C3' A B 3 2.993 -3.888 4.909 1.00 0.00 C +ATOM 352 H3' A B 3 3.659 -3.950 5.789 1.00 0.00 H +ATOM 353 C2' A B 3 2.972 -2.473 4.366 1.00 0.00 C +ATOM 354 H2' A B 3 2.823 -1.868 5.295 1.00 0.00 H +ATOM 355 O2' A B 3 4.079 -1.988 3.663 1.00 0.00 O +ATOM 356 HO2' A B 3 3.713 -1.714 2.839 1.00 0.00 H +ATOM 357 O3' A B 3 3.388 -4.877 3.870 1.00 0.00 O +ATOM 358 HO3' A B 3 4.350 -5.057 3.835 1.00 0.00 H TER 359 A B 3 -ATOM 360 HO5' C C 1 3.311 -6.242 -10.090 1.00 0.00 H -ATOM 361 O5' C C 1 3.449 -6.756 -10.875 1.00 0.00 O -ATOM 362 C5' C C 1 2.236 -6.347 -11.497 1.00 0.00 C -ATOM 363 H5' C C 1 1.427 -7.076 -11.474 1.00 0.00 H -ATOM 364 H5'' C C 1 2.528 -6.104 -12.499 1.00 0.00 H -ATOM 365 C4' C C 1 1.567 -5.063 -11.071 1.00 0.00 C -ATOM 366 H4' C C 1 0.714 -4.910 -11.736 1.00 0.00 H -ATOM 367 O4' C C 1 0.940 -5.196 -9.804 1.00 0.00 O -ATOM 368 C1' C C 1 0.803 -3.818 -9.418 1.00 0.00 C -ATOM 369 H1' C C 1 0.029 -3.465 -10.105 1.00 0.00 H -ATOM 370 N1 C C 1 0.195 -3.599 -8.076 1.00 0.00 N -ATOM 371 C6 C C 1 0.790 -2.915 -7.060 1.00 0.00 C -ATOM 372 H6 C C 1 1.763 -2.394 -7.256 1.00 0.00 H -ATOM 373 C5 C C 1 0.222 -2.767 -5.822 1.00 0.00 C -ATOM 374 H5 C C 1 0.742 -2.152 -5.044 1.00 0.00 H -ATOM 375 C4 C C 1 -1.109 -3.249 -5.701 1.00 0.00 C -ATOM 376 N4 C C 1 -1.702 -3.055 -4.546 1.00 0.00 N -ATOM 377 H41 C C 1 -2.580 -3.334 -4.493 1.00 0.00 H -ATOM 378 H42 C C 1 -1.211 -2.679 -3.785 1.00 0.00 H -ATOM 379 N3 C C 1 -1.777 -3.783 -6.683 1.00 0.00 N -ATOM 380 C2 C C 1 -1.106 -4.010 -7.885 1.00 0.00 C -ATOM 381 O2 C C 1 -1.744 -4.467 -8.856 1.00 0.00 O -ATOM 382 C3' C C 1 2.395 -3.745 -11.112 1.00 0.00 C -ATOM 383 H3' C C 1 3.463 -4.023 -11.279 1.00 0.00 H -ATOM 384 C2' C C 1 2.212 -3.242 -9.702 1.00 0.00 C -ATOM 385 H2' C C 1 2.962 -3.740 -9.094 1.00 0.00 H -ATOM 386 O2' C C 1 2.397 -1.776 -9.677 1.00 0.00 O -ATOM 387 HO2' C C 1 1.951 -1.526 -8.849 1.00 0.00 H -ATOM 388 O3' C C 1 1.945 -2.858 -12.222 1.00 0.00 O -ATOM 389 P C C 2 2.195 -3.265 -13.762 1.00 0.00 P -ATOM 390 OP1 C C 2 1.388 -4.416 -14.201 1.00 0.00 O -ATOM 391 OP2 C C 2 3.605 -3.231 -14.096 1.00 0.00 O -ATOM 392 O5' C C 2 1.493 -2.033 -14.545 1.00 0.00 O -ATOM 393 C5' C C 2 1.928 -0.684 -14.254 1.00 0.00 C -ATOM 394 H5' C C 2 2.892 -0.533 -14.723 1.00 0.00 H -ATOM 395 H5'' C C 2 2.094 -0.538 -13.118 1.00 0.00 H -ATOM 396 C4' C C 2 0.959 0.434 -14.734 1.00 0.00 C -ATOM 397 H4' C C 2 0.476 0.168 -15.654 1.00 0.00 H -ATOM 398 O4' C C 2 -0.129 0.388 -13.798 1.00 0.00 O -ATOM 399 C1' C C 2 -0.502 1.711 -13.599 1.00 0.00 C -ATOM 400 H1' C C 2 -1.550 1.815 -13.842 1.00 0.00 H -ATOM 401 N1 C C 2 -0.269 2.135 -12.232 1.00 0.00 N -ATOM 402 C6 C C 2 0.501 1.393 -11.368 1.00 0.00 C -ATOM 403 H6 C C 2 0.880 0.450 -11.623 1.00 0.00 H -ATOM 404 C5 C C 2 0.776 1.811 -10.127 1.00 0.00 C -ATOM 405 H5 C C 2 1.408 1.222 -9.418 1.00 0.00 H -ATOM 406 C4 C C 2 0.122 2.972 -9.609 1.00 0.00 C -ATOM 407 N4 C C 2 0.199 3.368 -8.347 1.00 0.00 N -ATOM 408 H41 C C 2 -0.414 4.052 -8.132 1.00 0.00 H -ATOM 409 H42 C C 2 0.717 2.873 -7.610 1.00 0.00 H -ATOM 410 N3 C C 2 -0.650 3.709 -10.422 1.00 0.00 N -ATOM 411 C2 C C 2 -0.826 3.348 -11.769 1.00 0.00 C -ATOM 412 O2 C C 2 -1.568 4.053 -12.400 1.00 0.00 O -ATOM 413 C3' C C 2 1.519 1.904 -14.876 1.00 0.00 C -ATOM 414 H3' C C 2 2.170 2.161 -14.017 1.00 0.00 H -ATOM 415 C2' C C 2 0.199 2.625 -14.683 1.00 0.00 C -ATOM 416 H2' C C 2 0.462 3.619 -14.358 1.00 0.00 H -ATOM 417 O2' C C 2 -0.579 2.670 -15.867 1.00 0.00 O -ATOM 418 HO2' C C 2 -1.508 2.944 -15.548 1.00 0.00 H -ATOM 419 O3' C C 2 2.244 2.088 -16.120 1.00 0.00 O -ATOM 420 P C C 3 3.133 3.403 -16.341 1.00 0.00 P -ATOM 421 OP1 C C 3 2.424 4.609 -15.899 1.00 0.00 O -ATOM 422 OP2 C C 3 3.430 3.366 -17.813 1.00 0.00 O -ATOM 423 O5' C C 3 4.588 3.319 -15.664 1.00 0.00 O -ATOM 424 C5' C C 3 4.752 3.570 -14.226 1.00 0.00 C -ATOM 425 H5' C C 3 4.307 2.836 -13.580 1.00 0.00 H -ATOM 426 H5'' C C 3 4.386 4.579 -13.941 1.00 0.00 H -ATOM 427 C4' C C 3 6.243 3.546 -13.938 1.00 0.00 C -ATOM 428 H4' C C 3 6.543 4.591 -14.123 1.00 0.00 H -ATOM 429 O4' C C 3 6.435 3.315 -12.596 1.00 0.00 O -ATOM 430 C1' C C 3 7.490 2.488 -12.253 1.00 0.00 C -ATOM 431 H1' C C 3 8.392 3.160 -12.168 1.00 0.00 H -ATOM 432 N1 C C 3 7.353 1.706 -10.971 1.00 0.00 N -ATOM 433 C6 C C 3 6.241 0.895 -10.785 1.00 0.00 C -ATOM 434 H6 C C 3 5.480 0.854 -11.527 1.00 0.00 H -ATOM 435 C5 C C 3 5.968 0.295 -9.614 1.00 0.00 C -ATOM 436 H5 C C 3 5.008 -0.215 -9.542 1.00 0.00 H -ATOM 437 C4 C C 3 7.010 0.426 -8.626 1.00 0.00 C -ATOM 438 N4 C C 3 6.927 -0.171 -7.465 1.00 0.00 N -ATOM 439 H41 C C 3 7.802 -0.171 -6.972 1.00 0.00 H -ATOM 440 H42 C C 3 6.131 -0.592 -7.149 1.00 0.00 H -ATOM 441 N3 C C 3 8.179 1.027 -8.843 1.00 0.00 N -ATOM 442 C2 C C 3 8.365 1.751 -9.990 1.00 0.00 C -ATOM 443 O2 C C 3 9.396 2.377 -10.237 1.00 0.00 O -ATOM 444 C3' C C 3 7.222 2.559 -14.643 1.00 0.00 C -ATOM 445 H3' C C 3 6.644 2.079 -15.355 1.00 0.00 H -ATOM 446 C2' C C 3 7.633 1.553 -13.461 1.00 0.00 C -ATOM 447 H2' C C 3 6.957 0.751 -13.384 1.00 0.00 H -ATOM 448 O2' C C 3 8.926 0.928 -13.442 1.00 0.00 O -ATOM 449 HO2' C C 3 8.951 0.280 -12.768 1.00 0.00 H -ATOM 450 O3' C C 3 8.281 3.226 -15.295 1.00 0.00 O -ATOM 451 HO3' C C 3 8.427 4.136 -14.949 1.00 0.00 H +ATOM 360 HO5' C C 1 5.143 -2.674 -7.240 1.00 0.00 H +ATOM 361 O5' C C 1 4.258 -2.936 -7.027 1.00 0.00 O +ATOM 362 C5' C C 1 3.331 -1.874 -7.256 1.00 0.00 C +ATOM 363 H5' C C 1 2.354 -2.301 -7.245 1.00 0.00 H +ATOM 364 H5'' C C 1 3.550 -1.451 -8.186 1.00 0.00 H +ATOM 365 C4' C C 1 3.343 -0.694 -6.277 1.00 0.00 C +ATOM 366 H4' C C 1 2.378 -0.233 -6.381 1.00 0.00 H +ATOM 367 O4' C C 1 3.423 -1.152 -4.930 1.00 0.00 O +ATOM 368 C1' C C 1 3.937 -0.046 -4.145 1.00 0.00 C +ATOM 369 H1' C C 1 3.184 0.750 -4.023 1.00 0.00 H +ATOM 370 N1 C C 1 4.326 -0.555 -2.770 1.00 0.00 N +ATOM 371 C6 C C 1 3.423 -0.386 -1.710 1.00 0.00 C +ATOM 372 H6 C C 1 2.525 0.277 -1.904 1.00 0.00 H +ATOM 373 C5 C C 1 3.637 -0.957 -0.458 1.00 0.00 C +ATOM 374 H5 C C 1 3.060 -0.862 0.430 1.00 0.00 H +ATOM 375 C4 C C 1 4.859 -1.569 -0.297 1.00 0.00 C +ATOM 376 N4 C C 1 5.137 -2.058 0.875 1.00 0.00 N +ATOM 377 H41 C C 1 5.922 -2.525 1.075 1.00 0.00 H +ATOM 378 H42 C C 1 4.429 -1.896 1.608 1.00 0.00 H +ATOM 379 N3 C C 1 5.687 -1.880 -1.305 1.00 0.00 N +ATOM 380 C2 C C 1 5.481 -1.377 -2.535 1.00 0.00 C +ATOM 381 O2 C C 1 6.388 -1.550 -3.330 1.00 0.00 O +ATOM 382 C3' C C 1 4.532 0.289 -6.455 1.00 0.00 C +ATOM 383 H3' C C 1 5.372 -0.112 -6.909 1.00 0.00 H +ATOM 384 C2' C C 1 4.999 0.641 -5.004 1.00 0.00 C +ATOM 385 H2' C C 1 5.966 0.143 -4.960 1.00 0.00 H +ATOM 386 O2' C C 1 5.109 1.993 -4.458 1.00 0.00 O +ATOM 387 HO2' C C 1 4.931 1.919 -3.520 1.00 0.00 H +ATOM 388 O3' C C 1 4.144 1.490 -7.177 1.00 0.00 O +ATOM 389 P C C 2 3.905 1.472 -8.735 1.00 0.00 P +ATOM 390 OP1 C C 2 2.607 0.879 -9.017 1.00 0.00 O +ATOM 391 OP2 C C 2 5.059 0.805 -9.372 1.00 0.00 O +ATOM 392 O5' C C 2 3.896 2.960 -9.366 1.00 0.00 O +ATOM 393 C5' C C 2 5.080 3.726 -9.571 1.00 0.00 C +ATOM 394 H5' C C 2 5.901 3.204 -10.082 1.00 0.00 H +ATOM 395 H5'' C C 2 5.464 3.960 -8.532 1.00 0.00 H +ATOM 396 C4' C C 2 4.787 5.038 -10.435 1.00 0.00 C +ATOM 397 H4' C C 2 4.655 4.755 -11.505 1.00 0.00 H +ATOM 398 O4' C C 2 3.667 5.830 -10.051 1.00 0.00 O +ATOM 399 C1' C C 2 4.054 6.919 -9.199 1.00 0.00 C +ATOM 400 H1' C C 2 3.303 7.743 -9.245 1.00 0.00 H +ATOM 401 N1 C C 2 4.244 6.552 -7.749 1.00 0.00 N +ATOM 402 C6 C C 2 3.822 5.359 -7.312 1.00 0.00 C +ATOM 403 H6 C C 2 3.123 4.845 -7.937 1.00 0.00 H +ATOM 404 C5 C C 2 4.271 4.931 -6.131 1.00 0.00 C +ATOM 405 H5 C C 2 3.871 3.957 -5.766 1.00 0.00 H +ATOM 406 C4 C C 2 5.248 5.672 -5.341 1.00 0.00 C +ATOM 407 N4 C C 2 5.599 5.131 -4.207 1.00 0.00 N +ATOM 408 H41 C C 2 6.094 5.694 -3.543 1.00 0.00 H +ATOM 409 H42 C C 2 5.309 4.211 -4.017 1.00 0.00 H +ATOM 410 N3 C C 2 5.596 6.869 -5.700 1.00 0.00 N +ATOM 411 C2 C C 2 5.073 7.323 -6.851 1.00 0.00 C +ATOM 412 O2 C C 2 5.401 8.461 -7.082 1.00 0.00 O +ATOM 413 C3' C C 2 6.031 6.005 -10.290 1.00 0.00 C +ATOM 414 H3' C C 2 6.630 5.706 -9.415 1.00 0.00 H +ATOM 415 C2' C C 2 5.388 7.369 -9.909 1.00 0.00 C +ATOM 416 H2' C C 2 6.048 7.930 -9.232 1.00 0.00 H +ATOM 417 O2' C C 2 4.922 8.273 -10.954 1.00 0.00 O +ATOM 418 HO2' C C 2 4.988 9.187 -10.568 1.00 0.00 H +ATOM 419 O3' C C 2 6.975 6.044 -11.338 1.00 0.00 O +ATOM 420 P C C 3 6.819 6.382 -12.920 1.00 0.00 P +ATOM 421 OP1 C C 3 7.765 5.560 -13.672 1.00 0.00 O +ATOM 422 OP2 C C 3 6.792 7.846 -13.207 1.00 0.00 O +ATOM 423 O5' C C 3 5.431 5.803 -13.487 1.00 0.00 O +ATOM 424 C5' C C 3 4.195 6.446 -13.513 1.00 0.00 C +ATOM 425 H5' C C 3 4.340 7.443 -13.825 1.00 0.00 H +ATOM 426 H5'' C C 3 3.627 6.302 -12.576 1.00 0.00 H +ATOM 427 C4' C C 3 3.302 5.945 -14.635 1.00 0.00 C +ATOM 428 H4' C C 3 3.947 5.884 -15.497 1.00 0.00 H +ATOM 429 O4' C C 3 2.841 4.669 -14.316 1.00 0.00 O +ATOM 430 C1' C C 3 1.447 4.516 -14.484 1.00 0.00 C +ATOM 431 H1' C C 3 1.222 4.153 -15.468 1.00 0.00 H +ATOM 432 N1 C C 3 1.061 3.531 -13.456 1.00 0.00 N +ATOM 433 C6 C C 3 1.348 3.802 -12.200 1.00 0.00 C +ATOM 434 H6 C C 3 1.773 4.766 -11.924 1.00 0.00 H +ATOM 435 C5 C C 3 1.108 2.930 -11.191 1.00 0.00 C +ATOM 436 H5 C C 3 1.420 3.171 -10.206 1.00 0.00 H +ATOM 437 C4 C C 3 0.533 1.680 -11.534 1.00 0.00 C +ATOM 438 N4 C C 3 0.344 0.775 -10.597 1.00 0.00 N +ATOM 439 H41 C C 3 -0.014 -0.085 -10.916 1.00 0.00 H +ATOM 440 H42 C C 3 0.943 0.971 -9.827 1.00 0.00 H +ATOM 441 N3 C C 3 0.355 1.339 -12.792 1.00 0.00 N +ATOM 442 C2 C C 3 0.547 2.243 -13.787 1.00 0.00 C +ATOM 443 O2 C C 3 0.276 1.931 -14.943 1.00 0.00 O +ATOM 444 C3' C C 3 2.082 6.786 -14.895 1.00 0.00 C +ATOM 445 H3' C C 3 2.041 7.771 -14.395 1.00 0.00 H +ATOM 446 C2' C C 3 0.845 5.903 -14.334 1.00 0.00 C +ATOM 447 H2' C C 3 0.767 6.281 -13.335 1.00 0.00 H +ATOM 448 O2' C C 3 -0.425 6.034 -15.027 1.00 0.00 O +ATOM 449 HO2' C C 3 -0.780 5.156 -15.294 1.00 0.00 H +ATOM 450 O3' C C 3 2.048 7.041 -16.363 1.00 0.00 O +ATOM 451 HO3' C C 3 2.235 6.179 -16.782 1.00 0.00 H TER 452 C C 3 -ATOM 453 HO5' G D 1 13.073 5.201 5.132 1.00 0.00 H -ATOM 454 O5' G D 1 12.623 4.635 4.535 1.00 0.00 O -ATOM 455 C5' G D 1 11.677 5.338 3.706 1.00 0.00 C -ATOM 456 H5' G D 1 11.171 4.634 3.118 1.00 0.00 H -ATOM 457 H5'' G D 1 12.147 6.122 3.171 1.00 0.00 H -ATOM 458 C4' G D 1 10.626 6.061 4.607 1.00 0.00 C -ATOM 459 H4' G D 1 9.915 6.643 4.029 1.00 0.00 H -ATOM 460 O4' G D 1 9.824 5.069 5.296 1.00 0.00 O -ATOM 461 C1' G D 1 9.579 5.649 6.588 1.00 0.00 C -ATOM 462 H1' G D 1 8.804 6.450 6.519 1.00 0.00 H -ATOM 463 N9 G D 1 9.019 4.617 7.526 1.00 0.00 N -ATOM 464 C8 G D 1 9.653 4.011 8.560 1.00 0.00 C -ATOM 465 H8 G D 1 10.644 4.214 8.801 1.00 0.00 H -ATOM 466 N7 G D 1 8.907 3.107 9.186 1.00 0.00 N -ATOM 467 C5 G D 1 7.661 3.165 8.553 1.00 0.00 C -ATOM 468 C6 G D 1 6.418 2.457 8.716 1.00 0.00 C -ATOM 469 O6 G D 1 6.129 1.599 9.560 1.00 0.00 O -ATOM 470 N1 G D 1 5.467 2.798 7.709 1.00 0.00 N -ATOM 471 H1 G D 1 4.474 2.506 7.782 1.00 0.00 H -ATOM 472 C2 G D 1 5.662 3.722 6.688 1.00 0.00 C -ATOM 473 N2 G D 1 4.673 4.077 5.968 1.00 0.00 N -ATOM 474 H21 G D 1 4.744 4.905 5.359 1.00 0.00 H -ATOM 475 H22 G D 1 3.718 3.799 6.222 1.00 0.00 H -ATOM 476 N3 G D 1 6.854 4.378 6.586 1.00 0.00 N -ATOM 477 C4 G D 1 7.807 4.046 7.461 1.00 0.00 C -ATOM 478 C3' G D 1 11.346 6.904 5.737 1.00 0.00 C -ATOM 479 H3' G D 1 12.468 6.837 5.624 1.00 0.00 H -ATOM 480 C2' G D 1 10.942 6.225 7.002 1.00 0.00 C -ATOM 481 H2' G D 1 11.517 5.336 6.882 1.00 0.00 H -ATOM 482 O2' G D 1 11.269 6.827 8.239 1.00 0.00 O -ATOM 483 HO2' G D 1 10.651 7.498 8.384 1.00 0.00 H -ATOM 484 O3' G D 1 10.794 8.170 5.693 1.00 0.00 O -ATOM 485 P G D 2 11.498 9.361 4.883 1.00 0.00 P -ATOM 486 OP1 G D 2 12.578 8.848 3.918 1.00 0.00 O -ATOM 487 OP2 G D 2 11.850 10.375 5.931 1.00 0.00 O -ATOM 488 O5' G D 2 10.280 9.996 4.026 1.00 0.00 O -ATOM 489 C5' G D 2 9.756 9.422 2.833 1.00 0.00 C -ATOM 490 H5' G D 2 9.187 8.582 3.200 1.00 0.00 H -ATOM 491 H5'' G D 2 10.652 9.069 2.199 1.00 0.00 H -ATOM 492 C4' G D 2 8.881 10.502 2.014 1.00 0.00 C -ATOM 493 H4' G D 2 8.497 10.099 1.064 1.00 0.00 H -ATOM 494 O4' G D 2 7.635 10.778 2.646 1.00 0.00 O -ATOM 495 C1' G D 2 7.512 12.169 2.761 1.00 0.00 C -ATOM 496 H1' G D 2 6.989 12.608 1.922 1.00 0.00 H -ATOM 497 N9 G D 2 6.684 12.632 3.916 1.00 0.00 N -ATOM 498 C8 G D 2 7.141 13.303 5.001 1.00 0.00 C -ATOM 499 H8 G D 2 8.211 13.331 5.307 1.00 0.00 H -ATOM 500 N7 G D 2 6.213 13.835 5.754 1.00 0.00 N -ATOM 501 C5 G D 2 5.000 13.400 5.073 1.00 0.00 C -ATOM 502 C6 G D 2 3.605 13.628 5.282 1.00 0.00 C -ATOM 503 O6 G D 2 3.078 14.390 6.081 1.00 0.00 O -ATOM 504 N1 G D 2 2.737 12.985 4.430 1.00 0.00 N -ATOM 505 H1 G D 2 1.749 13.164 4.520 1.00 0.00 H -ATOM 506 C2 G D 2 3.169 12.182 3.427 1.00 0.00 C -ATOM 507 N2 G D 2 2.276 11.702 2.699 1.00 0.00 N -ATOM 508 H21 G D 2 1.298 11.835 2.817 1.00 0.00 H -ATOM 509 H22 G D 2 2.589 11.159 1.931 1.00 0.00 H -ATOM 510 N3 G D 2 4.442 11.980 3.118 1.00 0.00 N -ATOM 511 C4 G D 2 5.345 12.614 3.958 1.00 0.00 C -ATOM 512 C3' G D 2 9.708 11.787 1.709 1.00 0.00 C -ATOM 513 H3' G D 2 10.808 11.631 1.940 1.00 0.00 H -ATOM 514 C2' G D 2 8.982 12.604 2.799 1.00 0.00 C -ATOM 515 H2' G D 2 9.489 12.247 3.718 1.00 0.00 H -ATOM 516 O2' G D 2 9.168 14.071 2.786 1.00 0.00 O -ATOM 517 HO2' G D 2 9.964 14.186 2.332 1.00 0.00 H -ATOM 518 O3' G D 2 9.494 12.241 0.382 1.00 0.00 O -ATOM 519 P G D 3 10.654 12.360 -0.787 1.00 0.00 P -ATOM 520 OP1 G D 3 11.799 11.443 -0.582 1.00 0.00 O -ATOM 521 OP2 G D 3 10.959 13.814 -1.118 1.00 0.00 O -ATOM 522 O5' G D 3 9.878 11.724 -2.064 1.00 0.00 O -ATOM 523 C5' G D 3 9.291 10.478 -1.986 1.00 0.00 C -ATOM 524 H5' G D 3 8.455 10.417 -1.266 1.00 0.00 H -ATOM 525 H5'' G D 3 10.028 9.731 -1.686 1.00 0.00 H -ATOM 526 C4' G D 3 8.799 9.900 -3.286 1.00 0.00 C -ATOM 527 H4' G D 3 9.731 9.781 -3.832 1.00 0.00 H -ATOM 528 O4' G D 3 8.143 8.657 -3.019 1.00 0.00 O -ATOM 529 C1' G D 3 7.397 8.382 -4.187 1.00 0.00 C -ATOM 530 H1' G D 3 8.056 7.933 -4.898 1.00 0.00 H -ATOM 531 N9 G D 3 6.268 7.443 -4.140 1.00 0.00 N -ATOM 532 C8 G D 3 6.093 6.233 -4.752 1.00 0.00 C -ATOM 533 H8 G D 3 6.676 5.927 -5.534 1.00 0.00 H -ATOM 534 N7 G D 3 5.121 5.418 -4.325 1.00 0.00 N -ATOM 535 C5 G D 3 4.560 6.160 -3.295 1.00 0.00 C -ATOM 536 C6 G D 3 3.460 5.899 -2.395 1.00 0.00 C -ATOM 537 O6 G D 3 2.735 4.890 -2.333 1.00 0.00 O -ATOM 538 N1 G D 3 3.341 6.799 -1.375 1.00 0.00 N -ATOM 539 H1 G D 3 2.485 6.642 -0.780 1.00 0.00 H -ATOM 540 C2 G D 3 3.966 8.008 -1.388 1.00 0.00 C -ATOM 541 N2 G D 3 3.622 8.786 -0.384 1.00 0.00 N -ATOM 542 H21 G D 3 2.999 8.333 0.373 1.00 0.00 H -ATOM 543 H22 G D 3 4.222 9.521 -0.198 1.00 0.00 H -ATOM 544 N3 G D 3 4.998 8.385 -2.182 1.00 0.00 N -ATOM 545 C4 G D 3 5.291 7.394 -3.105 1.00 0.00 C -ATOM 546 C3' G D 3 7.656 10.691 -4.012 1.00 0.00 C -ATOM 547 H3' G D 3 7.033 11.008 -3.172 1.00 0.00 H -ATOM 548 C2' G D 3 6.997 9.628 -4.902 1.00 0.00 C -ATOM 549 H2' G D 3 5.865 9.719 -4.877 1.00 0.00 H -ATOM 550 O2' G D 3 7.423 9.561 -6.250 1.00 0.00 O -ATOM 551 HO2' G D 3 7.110 8.754 -6.678 1.00 0.00 H -ATOM 552 O3' G D 3 8.085 11.818 -4.789 1.00 0.00 O -ATOM 553 HO3' G D 3 8.819 11.655 -5.319 1.00 0.00 H +ATOM 453 HO5' G D 1 10.013 1.264 11.247 1.00 0.00 H +ATOM 454 O5' G D 1 9.397 1.901 11.572 1.00 0.00 O +ATOM 455 C5' G D 1 8.735 2.530 10.462 1.00 0.00 C +ATOM 456 H5' G D 1 8.512 1.742 9.699 1.00 0.00 H +ATOM 457 H5'' G D 1 9.461 3.205 9.967 1.00 0.00 H +ATOM 458 C4' G D 1 7.410 3.165 10.740 1.00 0.00 C +ATOM 459 H4' G D 1 7.118 3.662 9.852 1.00 0.00 H +ATOM 460 O4' G D 1 6.423 2.181 11.043 1.00 0.00 O +ATOM 461 C1' G D 1 5.459 2.721 11.951 1.00 0.00 C +ATOM 462 H1' G D 1 4.818 3.578 11.607 1.00 0.00 H +ATOM 463 N9 G D 1 4.629 1.617 12.543 1.00 0.00 N +ATOM 464 C8 G D 1 4.335 1.391 13.822 1.00 0.00 C +ATOM 465 H8 G D 1 4.656 2.056 14.619 1.00 0.00 H +ATOM 466 N7 G D 1 3.531 0.394 14.094 1.00 0.00 N +ATOM 467 C5 G D 1 3.247 -0.143 12.846 1.00 0.00 C +ATOM 468 C6 G D 1 2.447 -1.222 12.464 1.00 0.00 C +ATOM 469 O6 G D 1 1.696 -1.969 13.157 1.00 0.00 O +ATOM 470 N1 G D 1 2.520 -1.511 11.086 1.00 0.00 N +ATOM 471 H1 G D 1 1.857 -2.223 10.662 1.00 0.00 H +ATOM 472 C2 G D 1 3.186 -0.720 10.217 1.00 0.00 C +ATOM 473 N2 G D 1 2.757 -0.739 8.956 1.00 0.00 N +ATOM 474 H21 G D 1 1.933 -1.369 8.772 1.00 0.00 H +ATOM 475 H22 G D 1 3.210 -0.240 8.241 1.00 0.00 H +ATOM 476 N3 G D 1 3.900 0.365 10.566 1.00 0.00 N +ATOM 477 C4 G D 1 3.932 0.604 11.913 1.00 0.00 C +ATOM 478 C3' G D 1 7.459 4.099 11.953 1.00 0.00 C +ATOM 479 H3' G D 1 8.501 4.131 12.363 1.00 0.00 H +ATOM 480 C2' G D 1 6.506 3.294 12.911 1.00 0.00 C +ATOM 481 H2' G D 1 7.072 2.462 13.377 1.00 0.00 H +ATOM 482 O2' G D 1 6.014 3.955 14.075 1.00 0.00 O +ATOM 483 HO2' G D 1 5.324 4.586 13.856 1.00 0.00 H +ATOM 484 O3' G D 1 6.924 5.421 11.614 1.00 0.00 O +ATOM 485 P G D 2 7.915 6.606 11.286 1.00 0.00 P +ATOM 486 OP1 G D 2 9.269 6.043 11.050 1.00 0.00 O +ATOM 487 OP2 G D 2 7.776 7.641 12.329 1.00 0.00 O +ATOM 488 O5' G D 2 7.416 7.208 9.817 1.00 0.00 O +ATOM 489 C5' G D 2 7.732 6.627 8.632 1.00 0.00 C +ATOM 490 H5' G D 2 7.580 5.493 8.716 1.00 0.00 H +ATOM 491 H5'' G D 2 8.781 6.955 8.458 1.00 0.00 H +ATOM 492 C4' G D 2 6.944 7.194 7.422 1.00 0.00 C +ATOM 493 H4' G D 2 7.470 6.913 6.521 1.00 0.00 H +ATOM 494 O4' G D 2 5.700 6.495 7.301 1.00 0.00 O +ATOM 495 C1' G D 2 4.852 7.506 6.815 1.00 0.00 C +ATOM 496 H1' G D 2 5.153 7.731 5.783 1.00 0.00 H +ATOM 497 N9 G D 2 3.475 7.010 6.864 1.00 0.00 N +ATOM 498 C8 G D 2 2.439 7.401 7.711 1.00 0.00 C +ATOM 499 H8 G D 2 2.467 8.305 8.303 1.00 0.00 H +ATOM 500 N7 G D 2 1.379 6.690 7.723 1.00 0.00 N +ATOM 501 C5 G D 2 1.678 5.738 6.713 1.00 0.00 C +ATOM 502 C6 G D 2 0.859 4.692 6.182 1.00 0.00 C +ATOM 503 O6 G D 2 -0.232 4.226 6.474 1.00 0.00 O +ATOM 504 N1 G D 2 1.478 4.023 5.104 1.00 0.00 N +ATOM 505 H1 G D 2 0.897 3.317 4.710 1.00 0.00 H +ATOM 506 C2 G D 2 2.695 4.333 4.623 1.00 0.00 C +ATOM 507 N2 G D 2 3.079 3.583 3.587 1.00 0.00 N +ATOM 508 H21 G D 2 2.459 2.849 3.304 1.00 0.00 H +ATOM 509 H22 G D 2 3.922 3.828 3.145 1.00 0.00 H +ATOM 510 N3 G D 2 3.459 5.347 5.079 1.00 0.00 N +ATOM 511 C4 G D 2 2.910 5.981 6.138 1.00 0.00 C +ATOM 512 C3' G D 2 6.727 8.690 7.437 1.00 0.00 C +ATOM 513 H3' G D 2 7.228 9.069 8.251 1.00 0.00 H +ATOM 514 C2' G D 2 5.169 8.747 7.718 1.00 0.00 C +ATOM 515 H2' G D 2 4.919 8.495 8.797 1.00 0.00 H +ATOM 516 O2' G D 2 4.257 9.834 7.554 1.00 0.00 O +ATOM 517 HO2' G D 2 3.416 9.584 7.821 1.00 0.00 H +ATOM 518 O3' G D 2 7.089 9.373 6.236 1.00 0.00 O +ATOM 519 P G D 3 8.630 9.508 5.771 1.00 0.00 P +ATOM 520 OP1 G D 3 9.553 9.534 6.925 1.00 0.00 O +ATOM 521 OP2 G D 3 8.690 10.590 4.777 1.00 0.00 O +ATOM 522 O5' G D 3 8.931 8.193 4.925 1.00 0.00 O +ATOM 523 C5' G D 3 8.158 7.945 3.697 1.00 0.00 C +ATOM 524 H5' G D 3 7.967 8.869 3.120 1.00 0.00 H +ATOM 525 H5'' G D 3 7.231 7.538 3.910 1.00 0.00 H +ATOM 526 C4' G D 3 8.981 6.992 2.779 1.00 0.00 C +ATOM 527 H4' G D 3 10.071 7.019 3.011 1.00 0.00 H +ATOM 528 O4' G D 3 8.583 5.653 3.069 1.00 0.00 O +ATOM 529 C1' G D 3 8.508 5.042 1.791 1.00 0.00 C +ATOM 530 H1' G D 3 9.064 4.071 1.788 1.00 0.00 H +ATOM 531 N9 G D 3 7.078 4.758 1.448 1.00 0.00 N +ATOM 532 C8 G D 3 5.892 5.222 2.030 1.00 0.00 C +ATOM 533 H8 G D 3 5.898 5.739 2.992 1.00 0.00 H +ATOM 534 N7 G D 3 4.818 4.859 1.450 1.00 0.00 N +ATOM 535 C5 G D 3 5.263 4.034 0.394 1.00 0.00 C +ATOM 536 C6 G D 3 4.482 3.405 -0.664 1.00 0.00 C +ATOM 537 O6 G D 3 3.332 3.405 -0.891 1.00 0.00 O +ATOM 538 N1 G D 3 5.249 2.594 -1.490 1.00 0.00 N +ATOM 539 H1 G D 3 4.770 2.075 -2.195 1.00 0.00 H +ATOM 540 C2 G D 3 6.551 2.537 -1.390 1.00 0.00 C +ATOM 541 N2 G D 3 7.072 1.754 -2.314 1.00 0.00 N +ATOM 542 H21 G D 3 6.557 1.491 -3.124 1.00 0.00 H +ATOM 543 H22 G D 3 8.055 1.599 -2.263 1.00 0.00 H +ATOM 544 N3 G D 3 7.361 3.161 -0.510 1.00 0.00 N +ATOM 545 C4 G D 3 6.621 3.930 0.390 1.00 0.00 C +ATOM 546 C3' G D 3 8.753 7.265 1.306 1.00 0.00 C +ATOM 547 H3' G D 3 7.690 7.470 1.075 1.00 0.00 H +ATOM 548 C2' G D 3 9.182 5.969 0.730 1.00 0.00 C +ATOM 549 H2' G D 3 8.803 5.609 -0.213 1.00 0.00 H +ATOM 550 O2' G D 3 10.588 5.641 0.694 1.00 0.00 O +ATOM 551 HO2' G D 3 11.104 6.022 1.363 1.00 0.00 H +ATOM 552 O3' G D 3 9.501 8.360 0.845 1.00 0.00 O +ATOM 553 HO3' G D 3 9.068 8.539 0.035 1.00 0.00 H TER 554 G D 3 -ATOM 555 HO5' U E 1 4.197 -11.862 -1.128 1.00 0.00 H -ATOM 556 O5' U E 1 4.634 -12.199 -0.353 1.00 0.00 O -ATOM 557 C5' U E 1 5.755 -11.398 -0.013 1.00 0.00 C -ATOM 558 H5' U E 1 5.518 -10.392 -0.148 1.00 0.00 H -ATOM 559 H5'' U E 1 6.511 -11.601 -0.675 1.00 0.00 H -ATOM 560 C4' U E 1 6.266 -11.527 1.430 1.00 0.00 C -ATOM 561 H4' U E 1 7.272 -11.112 1.465 1.00 0.00 H -ATOM 562 O4' U E 1 5.487 -10.683 2.321 1.00 0.00 O -ATOM 563 C1' U E 1 4.421 -11.534 2.819 1.00 0.00 C -ATOM 564 H1' U E 1 4.275 -11.303 3.893 1.00 0.00 H -ATOM 565 N1 U E 1 3.132 -11.268 2.141 1.00 0.00 N -ATOM 566 C6 U E 1 3.014 -10.042 1.461 1.00 0.00 C -ATOM 567 H6 U E 1 3.861 -9.324 1.477 1.00 0.00 H -ATOM 568 C5 U E 1 1.999 -9.891 0.611 1.00 0.00 C -ATOM 569 H5 U E 1 1.924 -8.968 0.014 1.00 0.00 H -ATOM 570 C4 U E 1 0.980 -10.950 0.286 1.00 0.00 C -ATOM 571 O4 U E 1 -0.012 -10.833 -0.392 1.00 0.00 O -ATOM 572 N3 U E 1 1.124 -12.051 1.105 1.00 0.00 N -ATOM 573 H3 U E 1 0.256 -12.508 1.287 1.00 0.00 H -ATOM 574 C2 U E 1 2.104 -12.205 2.112 1.00 0.00 C -ATOM 575 O2 U E 1 1.913 -13.195 2.834 1.00 0.00 O -ATOM 576 C3' U E 1 6.318 -12.987 2.036 1.00 0.00 C -ATOM 577 H3' U E 1 6.280 -13.618 1.179 1.00 0.00 H -ATOM 578 C2' U E 1 4.959 -13.015 2.749 1.00 0.00 C -ATOM 579 H2' U E 1 4.363 -13.679 2.128 1.00 0.00 H -ATOM 580 O2' U E 1 4.969 -13.464 4.089 1.00 0.00 O -ATOM 581 HO2' U E 1 4.607 -14.368 4.110 1.00 0.00 H -ATOM 582 O3' U E 1 7.595 -13.157 2.779 1.00 0.00 O -ATOM 583 P U E 2 8.898 -13.737 2.147 1.00 0.00 P -ATOM 584 OP1 U E 2 8.584 -15.029 1.489 1.00 0.00 O -ATOM 585 OP2 U E 2 9.959 -13.687 3.200 1.00 0.00 O -ATOM 586 O5' U E 2 9.286 -12.686 0.938 1.00 0.00 O -ATOM 587 C5' U E 2 10.074 -11.440 1.279 1.00 0.00 C -ATOM 588 H5' U E 2 11.094 -11.693 1.347 1.00 0.00 H -ATOM 589 H5'' U E 2 9.745 -11.127 2.333 1.00 0.00 H -ATOM 590 C4' U E 2 9.838 -10.279 0.297 1.00 0.00 C -ATOM 591 H4' U E 2 9.545 -10.736 -0.648 1.00 0.00 H -ATOM 592 O4' U E 2 8.757 -9.453 0.828 1.00 0.00 O -ATOM 593 C1' U E 2 8.805 -8.201 0.219 1.00 0.00 C -ATOM 594 H1' U E 2 8.194 -8.421 -0.660 1.00 0.00 H -ATOM 595 N1 U E 2 8.210 -7.110 1.035 1.00 0.00 N -ATOM 596 C6 U E 2 7.118 -6.386 0.471 1.00 0.00 C -ATOM 597 H6 U E 2 6.812 -6.557 -0.582 1.00 0.00 H -ATOM 598 C5 U E 2 6.468 -5.453 1.192 1.00 0.00 C -ATOM 599 H5 U E 2 5.610 -4.946 0.866 1.00 0.00 H -ATOM 600 C4 U E 2 6.848 -5.228 2.594 1.00 0.00 C -ATOM 601 O4 U E 2 6.148 -4.605 3.405 1.00 0.00 O -ATOM 602 N3 U E 2 7.971 -5.904 3.034 1.00 0.00 N -ATOM 603 H3 U E 2 8.120 -5.949 4.025 1.00 0.00 H -ATOM 604 C2 U E 2 8.621 -6.879 2.279 1.00 0.00 C -ATOM 605 O2 U E 2 9.657 -7.410 2.825 1.00 0.00 O -ATOM 606 C3' U E 2 10.970 -9.285 0.057 1.00 0.00 C -ATOM 607 H3' U E 2 11.527 -9.185 0.951 1.00 0.00 H -ATOM 608 C2' U E 2 10.191 -7.948 -0.381 1.00 0.00 C -ATOM 609 H2' U E 2 10.765 -7.191 0.183 1.00 0.00 H -ATOM 610 O2' U E 2 10.035 -7.630 -1.788 1.00 0.00 O -ATOM 611 HO2' U E 2 9.129 -7.834 -2.043 1.00 0.00 H -ATOM 612 O3' U E 2 11.957 -9.809 -0.833 1.00 0.00 O -ATOM 613 P U E 3 13.580 -9.318 -0.972 1.00 0.00 P -ATOM 614 OP1 U E 3 14.042 -9.845 -2.293 1.00 0.00 O -ATOM 615 OP2 U E 3 14.314 -9.814 0.179 1.00 0.00 O -ATOM 616 O5' U E 3 13.586 -7.730 -0.902 1.00 0.00 O -ATOM 617 C5' U E 3 13.175 -6.976 -1.992 1.00 0.00 C -ATOM 618 H5' U E 3 12.676 -6.136 -1.616 1.00 0.00 H -ATOM 619 H5'' U E 3 12.474 -7.544 -2.618 1.00 0.00 H -ATOM 620 C4' U E 3 14.390 -6.536 -2.876 1.00 0.00 C -ATOM 621 H4' U E 3 14.944 -7.420 -3.012 1.00 0.00 H -ATOM 622 O4' U E 3 13.890 -6.014 -4.030 1.00 0.00 O -ATOM 623 C1' U E 3 13.845 -4.573 -3.812 1.00 0.00 C -ATOM 624 H1' U E 3 14.514 -4.103 -4.479 1.00 0.00 H -ATOM 625 N1 U E 3 12.511 -4.118 -4.266 1.00 0.00 N -ATOM 626 C6 U E 3 11.299 -4.295 -3.641 1.00 0.00 C -ATOM 627 H6 U E 3 11.249 -4.799 -2.697 1.00 0.00 H -ATOM 628 C5 U E 3 10.135 -3.756 -4.050 1.00 0.00 C -ATOM 629 H5 U E 3 9.178 -3.866 -3.483 1.00 0.00 H -ATOM 630 C4 U E 3 10.055 -2.979 -5.245 1.00 0.00 C -ATOM 631 O4 U E 3 9.039 -2.623 -5.797 1.00 0.00 O -ATOM 632 N3 U E 3 11.268 -2.837 -5.855 1.00 0.00 N -ATOM 633 H3 U E 3 11.321 -2.358 -6.775 1.00 0.00 H -ATOM 634 C2 U E 3 12.474 -3.330 -5.411 1.00 0.00 C -ATOM 635 O2 U E 3 13.468 -3.106 -6.101 1.00 0.00 O -ATOM 636 C3' U E 3 15.226 -5.467 -2.258 1.00 0.00 C -ATOM 637 H3' U E 3 15.463 -5.747 -1.251 1.00 0.00 H -ATOM 638 C2' U E 3 14.400 -4.214 -2.350 1.00 0.00 C -ATOM 639 H2' U E 3 13.569 -4.449 -1.617 1.00 0.00 H -ATOM 640 O2' U E 3 15.051 -2.939 -2.187 1.00 0.00 O -ATOM 641 HO2' U E 3 14.369 -2.288 -2.383 1.00 0.00 H -ATOM 642 O3' U E 3 16.478 -5.411 -3.053 1.00 0.00 O -ATOM 643 HO3' U E 3 17.225 -5.901 -2.602 1.00 0.00 H +ATOM 555 HO5' U E 1 5.780 -13.811 -1.747 1.00 0.00 H +ATOM 556 O5' U E 1 5.991 -14.119 -2.640 1.00 0.00 O +ATOM 557 C5' U E 1 6.580 -13.050 -3.358 1.00 0.00 C +ATOM 558 H5' U E 1 5.884 -12.254 -3.537 1.00 0.00 H +ATOM 559 H5'' U E 1 6.844 -13.441 -4.361 1.00 0.00 H +ATOM 560 C4' U E 1 7.733 -12.293 -2.635 1.00 0.00 C +ATOM 561 H4' U E 1 8.272 -11.666 -3.336 1.00 0.00 H +ATOM 562 O4' U E 1 7.123 -11.408 -1.749 1.00 0.00 O +ATOM 563 C1' U E 1 7.858 -11.303 -0.609 1.00 0.00 C +ATOM 564 H1' U E 1 8.799 -10.797 -0.782 1.00 0.00 H +ATOM 565 N1 U E 1 7.041 -10.520 0.474 1.00 0.00 N +ATOM 566 C6 U E 1 6.948 -9.131 0.382 1.00 0.00 C +ATOM 567 H6 U E 1 7.361 -8.539 -0.404 1.00 0.00 H +ATOM 568 C5 U E 1 6.303 -8.391 1.358 1.00 0.00 C +ATOM 569 H5 U E 1 6.169 -7.314 1.414 1.00 0.00 H +ATOM 570 C4 U E 1 5.771 -9.127 2.507 1.00 0.00 C +ATOM 571 O4 U E 1 5.489 -8.746 3.595 1.00 0.00 O +ATOM 572 N3 U E 1 5.484 -10.412 2.229 1.00 0.00 N +ATOM 573 H3 U E 1 4.695 -10.788 2.709 1.00 0.00 H +ATOM 574 C2 U E 1 6.158 -11.185 1.312 1.00 0.00 C +ATOM 575 O2 U E 1 5.959 -12.393 1.333 1.00 0.00 O +ATOM 576 C3' U E 1 8.761 -13.129 -1.838 1.00 0.00 C +ATOM 577 H3' U E 1 8.474 -14.195 -1.986 1.00 0.00 H +ATOM 578 C2' U E 1 8.279 -12.758 -0.460 1.00 0.00 C +ATOM 579 H2' U E 1 7.520 -13.436 -0.299 1.00 0.00 H +ATOM 580 O2' U E 1 9.300 -13.007 0.451 1.00 0.00 O +ATOM 581 HO2' U E 1 9.028 -12.662 1.304 1.00 0.00 H +ATOM 582 O3' U E 1 10.137 -12.789 -2.157 1.00 0.00 O +ATOM 583 P U E 2 10.649 -12.874 -3.691 1.00 0.00 P +ATOM 584 OP1 U E 2 9.741 -13.691 -4.526 1.00 0.00 O +ATOM 585 OP2 U E 2 12.065 -13.220 -3.772 1.00 0.00 O +ATOM 586 O5' U E 2 10.444 -11.294 -4.063 1.00 0.00 O +ATOM 587 C5' U E 2 11.157 -10.215 -3.441 1.00 0.00 C +ATOM 588 H5' U E 2 12.169 -10.384 -3.738 1.00 0.00 H +ATOM 589 H5'' U E 2 11.092 -10.195 -2.324 1.00 0.00 H +ATOM 590 C4' U E 2 10.729 -8.868 -3.999 1.00 0.00 C +ATOM 591 H4' U E 2 10.579 -8.903 -5.117 1.00 0.00 H +ATOM 592 O4' U E 2 9.590 -8.441 -3.220 1.00 0.00 O +ATOM 593 C1' U E 2 9.585 -6.979 -3.424 1.00 0.00 C +ATOM 594 H1' U E 2 8.992 -6.708 -4.312 1.00 0.00 H +ATOM 595 N1 U E 2 8.977 -6.234 -2.294 1.00 0.00 N +ATOM 596 C6 U E 2 7.837 -5.442 -2.530 1.00 0.00 C +ATOM 597 H6 U E 2 7.506 -5.374 -3.502 1.00 0.00 H +ATOM 598 C5 U E 2 7.246 -4.795 -1.494 1.00 0.00 C +ATOM 599 H5 U E 2 6.416 -4.136 -1.668 1.00 0.00 H +ATOM 600 C4 U E 2 7.774 -4.955 -0.167 1.00 0.00 C +ATOM 601 O4 U E 2 7.364 -4.393 0.800 1.00 0.00 O +ATOM 602 N3 U E 2 8.928 -5.695 -0.035 1.00 0.00 N +ATOM 603 H3 U E 2 9.388 -5.670 0.815 1.00 0.00 H +ATOM 604 C2 U E 2 9.463 -6.481 -1.032 1.00 0.00 C +ATOM 605 O2 U E 2 10.380 -7.238 -0.669 1.00 0.00 O +ATOM 606 C3' U E 2 11.810 -7.824 -3.604 1.00 0.00 C +ATOM 607 H3' U E 2 12.102 -7.885 -2.578 1.00 0.00 H +ATOM 608 C2' U E 2 10.975 -6.514 -3.772 1.00 0.00 C +ATOM 609 H2' U E 2 11.319 -5.814 -3.051 1.00 0.00 H +ATOM 610 O2' U E 2 10.998 -5.974 -5.066 1.00 0.00 O +ATOM 611 HO2' U E 2 10.712 -5.074 -5.117 1.00 0.00 H +ATOM 612 O3' U E 2 13.057 -7.815 -4.427 1.00 0.00 O +ATOM 613 P U E 3 14.488 -7.341 -3.900 1.00 0.00 P +ATOM 614 OP1 U E 3 15.377 -6.877 -5.035 1.00 0.00 O +ATOM 615 OP2 U E 3 15.018 -8.376 -2.987 1.00 0.00 O +ATOM 616 O5' U E 3 14.125 -6.054 -3.066 1.00 0.00 O +ATOM 617 C5' U E 3 13.733 -4.826 -3.652 1.00 0.00 C +ATOM 618 H5' U E 3 13.176 -4.307 -2.855 1.00 0.00 H +ATOM 619 H5'' U E 3 13.144 -5.082 -4.588 1.00 0.00 H +ATOM 620 C4' U E 3 14.913 -3.902 -3.984 1.00 0.00 C +ATOM 621 H4' U E 3 15.396 -4.322 -4.852 1.00 0.00 H +ATOM 622 O4' U E 3 14.374 -2.667 -4.320 1.00 0.00 O +ATOM 623 C1' U E 3 14.569 -1.695 -3.311 1.00 0.00 C +ATOM 624 H1' U E 3 15.374 -1.024 -3.611 1.00 0.00 H +ATOM 625 N1 U E 3 13.264 -1.006 -3.076 1.00 0.00 N +ATOM 626 C6 U E 3 12.102 -1.636 -2.899 1.00 0.00 C +ATOM 627 H6 U E 3 12.037 -2.679 -2.859 1.00 0.00 H +ATOM 628 C5 U E 3 10.967 -0.969 -2.556 1.00 0.00 C +ATOM 629 H5 U E 3 10.051 -1.573 -2.413 1.00 0.00 H +ATOM 630 C4 U E 3 10.858 0.440 -2.591 1.00 0.00 C +ATOM 631 O4 U E 3 9.885 1.146 -2.331 1.00 0.00 O +ATOM 632 N3 U E 3 12.052 1.023 -2.949 1.00 0.00 N +ATOM 633 H3 U E 3 12.095 2.005 -2.763 1.00 0.00 H +ATOM 634 C2 U E 3 13.235 0.406 -3.250 1.00 0.00 C +ATOM 635 O2 U E 3 14.174 1.107 -3.717 1.00 0.00 O +ATOM 636 C3' U E 3 15.957 -3.594 -2.872 1.00 0.00 C +ATOM 637 H3' U E 3 16.120 -4.493 -2.252 1.00 0.00 H +ATOM 638 C2' U E 3 15.129 -2.478 -2.180 1.00 0.00 C +ATOM 639 H2' U E 3 14.270 -2.925 -1.629 1.00 0.00 H +ATOM 640 O2' U E 3 15.716 -1.664 -1.199 1.00 0.00 O +ATOM 641 HO2' U E 3 15.620 -2.142 -0.379 1.00 0.00 H +ATOM 642 O3' U E 3 17.229 -3.163 -3.496 1.00 0.00 O +ATOM 643 HO3' U E 3 17.537 -3.817 -4.172 1.00 0.00 H TER 644 U E 3 ENDMDL MODEL 4 -ATOM 1 HO5' A A 1 -16.956 -10.413 -0.797 1.00 0.00 H -ATOM 2 O5' A A 1 -17.335 -10.414 -1.662 1.00 0.00 O -ATOM 3 C5' A A 1 -16.755 -9.308 -2.483 1.00 0.00 C -ATOM 4 H5' A A 1 -17.095 -9.248 -3.533 1.00 0.00 H -ATOM 5 H5'' A A 1 -15.650 -9.494 -2.502 1.00 0.00 H -ATOM 6 C4' A A 1 -17.047 -7.894 -1.939 1.00 0.00 C -ATOM 7 H4' A A 1 -18.049 -7.801 -1.698 1.00 0.00 H -ATOM 8 O4' A A 1 -16.387 -7.644 -0.745 1.00 0.00 O -ATOM 9 C1' A A 1 -15.956 -6.269 -0.737 1.00 0.00 C -ATOM 10 H1' A A 1 -16.593 -5.876 0.090 1.00 0.00 H -ATOM 11 N9 A A 1 -14.516 -6.210 -0.465 1.00 0.00 N -ATOM 12 C8 A A 1 -13.495 -6.898 -1.054 1.00 0.00 C -ATOM 13 H8 A A 1 -13.508 -7.551 -1.958 1.00 0.00 H -ATOM 14 N7 A A 1 -12.364 -6.773 -0.541 1.00 0.00 N -ATOM 15 C5 A A 1 -12.601 -5.855 0.553 1.00 0.00 C -ATOM 16 C6 A A 1 -11.801 -5.129 1.471 1.00 0.00 C -ATOM 17 N6 A A 1 -10.469 -5.078 1.254 1.00 0.00 N -ATOM 18 H61 A A 1 -9.997 -4.455 1.934 1.00 0.00 H -ATOM 19 H62 A A 1 -10.202 -5.299 0.283 1.00 0.00 H -ATOM 20 N1 A A 1 -12.245 -4.378 2.480 1.00 0.00 N -ATOM 21 C2 A A 1 -13.582 -4.286 2.476 1.00 0.00 C -ATOM 22 H2 A A 1 -14.001 -3.706 3.266 1.00 0.00 H -ATOM 23 N3 A A 1 -14.517 -4.755 1.581 1.00 0.00 N -ATOM 24 C4 A A 1 -13.892 -5.558 0.631 1.00 0.00 C -ATOM 25 C3' A A 1 -16.648 -6.773 -2.953 1.00 0.00 C -ATOM 26 H3' A A 1 -15.703 -6.979 -3.453 1.00 0.00 H -ATOM 27 C2' A A 1 -16.522 -5.580 -2.048 1.00 0.00 C -ATOM 28 H2' A A 1 -15.725 -4.912 -2.422 1.00 0.00 H -ATOM 29 O2' A A 1 -17.792 -4.928 -1.688 1.00 0.00 O -ATOM 30 HO2' A A 1 -18.181 -4.630 -2.521 1.00 0.00 H -ATOM 31 O3' A A 1 -17.720 -6.476 -3.899 1.00 0.00 O -ATOM 32 P A A 2 -17.539 -6.781 -5.474 1.00 0.00 P -ATOM 33 OP1 A A 2 -18.240 -5.757 -6.242 1.00 0.00 O -ATOM 34 OP2 A A 2 -17.981 -8.204 -5.728 1.00 0.00 O -ATOM 35 O5' A A 2 -15.950 -6.631 -5.797 1.00 0.00 O -ATOM 36 C5' A A 2 -15.186 -5.422 -5.571 1.00 0.00 C -ATOM 37 H5' A A 2 -14.332 -5.692 -5.017 1.00 0.00 H -ATOM 38 H5'' A A 2 -15.704 -4.635 -5.002 1.00 0.00 H -ATOM 39 C4' A A 2 -14.610 -4.744 -6.862 1.00 0.00 C -ATOM 40 H4' A A 2 -15.267 -4.900 -7.748 1.00 0.00 H -ATOM 41 O4' A A 2 -14.572 -3.339 -6.517 1.00 0.00 O -ATOM 42 C1' A A 2 -13.647 -2.601 -7.316 1.00 0.00 C -ATOM 43 H1' A A 2 -14.091 -1.800 -7.862 1.00 0.00 H -ATOM 44 N9 A A 2 -12.599 -2.012 -6.437 1.00 0.00 N -ATOM 45 C8 A A 2 -12.615 -1.965 -5.082 1.00 0.00 C -ATOM 46 H8 A A 2 -13.185 -2.585 -4.517 1.00 0.00 H -ATOM 47 N7 A A 2 -11.992 -0.974 -4.541 1.00 0.00 N -ATOM 48 C5 A A 2 -11.409 -0.279 -5.650 1.00 0.00 C -ATOM 49 C6 A A 2 -10.500 0.797 -5.708 1.00 0.00 C -ATOM 50 N6 A A 2 -10.112 1.435 -4.595 1.00 0.00 N -ATOM 51 H61 A A 2 -9.288 2.020 -4.539 1.00 0.00 H -ATOM 52 H62 A A 2 -10.311 0.951 -3.734 1.00 0.00 H -ATOM 53 N1 A A 2 -10.119 1.251 -6.966 1.00 0.00 N -ATOM 54 C2 A A 2 -10.612 0.599 -8.022 1.00 0.00 C -ATOM 55 H2 A A 2 -10.242 1.035 -8.878 1.00 0.00 H -ATOM 56 N3 A A 2 -11.415 -0.450 -8.077 1.00 0.00 N -ATOM 57 C4 A A 2 -11.797 -0.877 -6.821 1.00 0.00 C -ATOM 58 C3' A A 2 -13.254 -5.074 -7.356 1.00 0.00 C -ATOM 59 H3' A A 2 -12.480 -5.045 -6.553 1.00 0.00 H -ATOM 60 C2' A A 2 -13.092 -3.746 -8.202 1.00 0.00 C -ATOM 61 H2' A A 2 -12.068 -3.686 -8.472 1.00 0.00 H -ATOM 62 O2' A A 2 -13.856 -3.646 -9.422 1.00 0.00 O -ATOM 63 HO2' A A 2 -13.538 -2.872 -9.885 1.00 0.00 H -ATOM 64 O3' A A 2 -13.230 -6.293 -8.126 1.00 0.00 O -ATOM 65 P A A 3 -11.902 -7.039 -8.682 1.00 0.00 P -ATOM 66 OP1 A A 3 -11.152 -6.185 -9.578 1.00 0.00 O -ATOM 67 OP2 A A 3 -12.316 -8.346 -9.265 1.00 0.00 O -ATOM 68 O5' A A 3 -10.856 -7.308 -7.452 1.00 0.00 O -ATOM 69 C5' A A 3 -9.941 -6.265 -6.868 1.00 0.00 C -ATOM 70 H5' A A 3 -10.398 -5.338 -6.500 1.00 0.00 H -ATOM 71 H5'' A A 3 -9.144 -6.022 -7.562 1.00 0.00 H -ATOM 72 C4' A A 3 -9.297 -6.814 -5.597 1.00 0.00 C -ATOM 73 H4' A A 3 -9.815 -7.723 -5.260 1.00 0.00 H -ATOM 74 O4' A A 3 -7.844 -7.030 -5.676 1.00 0.00 O -ATOM 75 C1' A A 3 -7.347 -7.152 -4.301 1.00 0.00 C -ATOM 76 H1' A A 3 -7.138 -8.192 -4.053 1.00 0.00 H -ATOM 77 N9 A A 3 -6.177 -6.286 -3.933 1.00 0.00 N -ATOM 78 C8 A A 3 -5.903 -4.993 -4.325 1.00 0.00 C -ATOM 79 H8 A A 3 -6.555 -4.417 -4.991 1.00 0.00 H -ATOM 80 N7 A A 3 -4.802 -4.487 -3.822 1.00 0.00 N -ATOM 81 C5 A A 3 -4.436 -5.537 -2.980 1.00 0.00 C -ATOM 82 C6 A A 3 -3.451 -5.698 -2.030 1.00 0.00 C -ATOM 83 N6 A A 3 -2.668 -4.730 -1.569 1.00 0.00 N -ATOM 84 H61 A A 3 -2.404 -4.617 -0.617 1.00 0.00 H -ATOM 85 H62 A A 3 -2.841 -3.723 -1.792 1.00 0.00 H -ATOM 86 N1 A A 3 -3.312 -6.839 -1.349 1.00 0.00 N -ATOM 87 C2 A A 3 -4.208 -7.784 -1.532 1.00 0.00 C -ATOM 88 H2 A A 3 -4.018 -8.636 -0.905 1.00 0.00 H -ATOM 89 N3 A A 3 -5.164 -7.926 -2.473 1.00 0.00 N -ATOM 90 C4 A A 3 -5.212 -6.694 -3.117 1.00 0.00 C -ATOM 91 C3' A A 3 -9.410 -5.900 -4.366 1.00 0.00 C -ATOM 92 H3' A A 3 -8.967 -4.935 -4.525 1.00 0.00 H -ATOM 93 C2' A A 3 -8.593 -6.838 -3.432 1.00 0.00 C -ATOM 94 H2' A A 3 -8.295 -6.265 -2.539 1.00 0.00 H -ATOM 95 O2' A A 3 -9.063 -8.166 -3.041 1.00 0.00 O -ATOM 96 HO2' A A 3 -9.713 -8.437 -3.679 1.00 0.00 H -ATOM 97 O3' A A 3 -10.727 -5.669 -3.853 1.00 0.00 O -ATOM 98 P C A 4 -10.936 -4.498 -2.718 1.00 0.00 P -ATOM 99 OP1 C A 4 -10.184 -4.928 -1.558 1.00 0.00 O -ATOM 100 OP2 C A 4 -12.349 -4.219 -2.642 1.00 0.00 O -ATOM 101 O5' C A 4 -10.217 -3.216 -3.337 1.00 0.00 O -ATOM 102 C5' C A 4 -9.465 -2.234 -2.533 1.00 0.00 C -ATOM 103 H5' C A 4 -8.689 -1.664 -3.099 1.00 0.00 H -ATOM 104 H5'' C A 4 -8.817 -2.822 -1.893 1.00 0.00 H -ATOM 105 C4' C A 4 -10.341 -1.359 -1.598 1.00 0.00 C -ATOM 106 H4' C A 4 -11.139 -1.007 -2.137 1.00 0.00 H -ATOM 107 O4' C A 4 -10.813 -2.094 -0.398 1.00 0.00 O -ATOM 108 C1' C A 4 -10.630 -1.157 0.780 1.00 0.00 C -ATOM 109 H1' C A 4 -11.586 -1.204 1.399 1.00 0.00 H -ATOM 110 N1 C A 4 -9.509 -1.543 1.717 1.00 0.00 N -ATOM 111 C6 C A 4 -8.354 -2.140 1.259 1.00 0.00 C -ATOM 112 H6 C A 4 -8.220 -2.436 0.203 1.00 0.00 H -ATOM 113 C5 C A 4 -7.265 -2.229 2.035 1.00 0.00 C -ATOM 114 H5 C A 4 -6.299 -2.609 1.608 1.00 0.00 H -ATOM 115 C4 C A 4 -7.367 -1.691 3.346 1.00 0.00 C -ATOM 116 N4 C A 4 -6.322 -1.945 4.074 1.00 0.00 N -ATOM 117 H41 C A 4 -6.187 -1.673 5.007 1.00 0.00 H -ATOM 118 H42 C A 4 -5.470 -2.022 3.477 1.00 0.00 H -ATOM 119 N3 C A 4 -8.483 -1.226 3.820 1.00 0.00 N -ATOM 120 C2 C A 4 -9.604 -1.225 3.035 1.00 0.00 C -ATOM 121 O2 C A 4 -10.707 -0.908 3.601 1.00 0.00 O -ATOM 122 C3' C A 4 -9.532 -0.149 -0.959 1.00 0.00 C -ATOM 123 H3' C A 4 -8.522 -0.613 -0.626 1.00 0.00 H -ATOM 124 C2' C A 4 -10.437 0.272 0.220 1.00 0.00 C -ATOM 125 H2' C A 4 -9.838 0.973 0.807 1.00 0.00 H -ATOM 126 O2' C A 4 -11.722 0.923 0.207 1.00 0.00 O -ATOM 127 HO2' C A 4 -11.983 1.135 -0.710 1.00 0.00 H -ATOM 128 O3' C A 4 -9.261 0.920 -1.828 1.00 0.00 O -ATOM 129 P G A 5 -7.930 1.740 -1.657 1.00 0.00 P -ATOM 130 OP1 G A 5 -7.941 2.128 -0.219 1.00 0.00 O -ATOM 131 OP2 G A 5 -7.931 2.771 -2.731 1.00 0.00 O -ATOM 132 O5' G A 5 -6.702 0.717 -1.939 1.00 0.00 O -ATOM 133 C5' G A 5 -5.703 0.479 -1.048 1.00 0.00 C -ATOM 134 H5' G A 5 -6.144 0.292 -0.059 1.00 0.00 H -ATOM 135 H5'' G A 5 -5.073 1.383 -0.894 1.00 0.00 H -ATOM 136 C4' G A 5 -4.869 -0.708 -1.503 1.00 0.00 C -ATOM 137 H4' G A 5 -5.450 -1.630 -1.627 1.00 0.00 H -ATOM 138 O4' G A 5 -4.435 -0.514 -2.849 1.00 0.00 O -ATOM 139 C1' G A 5 -3.028 -0.190 -2.784 1.00 0.00 C -ATOM 140 H1' G A 5 -2.567 -0.468 -3.749 1.00 0.00 H -ATOM 141 N9 G A 5 -2.873 1.292 -2.748 1.00 0.00 N -ATOM 142 C8 G A 5 -3.213 2.097 -3.815 1.00 0.00 C -ATOM 143 H8 G A 5 -3.692 1.749 -4.716 1.00 0.00 H -ATOM 144 N7 G A 5 -2.892 3.320 -3.699 1.00 0.00 N -ATOM 145 C5 G A 5 -2.479 3.449 -2.349 1.00 0.00 C -ATOM 146 C6 G A 5 -2.139 4.598 -1.543 1.00 0.00 C -ATOM 147 O6 G A 5 -2.215 5.817 -1.850 1.00 0.00 O -ATOM 148 N1 G A 5 -1.835 4.365 -0.249 1.00 0.00 N -ATOM 149 H1 G A 5 -1.546 5.247 0.191 1.00 0.00 H -ATOM 150 C2 G A 5 -1.898 3.116 0.303 1.00 0.00 C -ATOM 151 N2 G A 5 -1.301 2.988 1.493 1.00 0.00 N -ATOM 152 H21 G A 5 -0.914 3.750 1.947 1.00 0.00 H -ATOM 153 H22 G A 5 -1.263 2.028 1.839 1.00 0.00 H -ATOM 154 N3 G A 5 -2.209 2.026 -0.438 1.00 0.00 N -ATOM 155 C4 G A 5 -2.524 2.248 -1.718 1.00 0.00 C -ATOM 156 C3' G A 5 -3.626 -0.991 -0.600 1.00 0.00 C -ATOM 157 H3' G A 5 -3.565 -0.223 0.179 1.00 0.00 H -ATOM 158 C2' G A 5 -2.437 -0.934 -1.564 1.00 0.00 C -ATOM 159 H2' G A 5 -1.637 -0.299 -1.099 1.00 0.00 H -ATOM 160 O2' G A 5 -1.925 -2.125 -1.991 1.00 0.00 O -ATOM 161 HO2' G A 5 -1.411 -1.993 -2.788 1.00 0.00 H -ATOM 162 O3' G A 5 -3.741 -2.242 0.165 1.00 0.00 O -ATOM 163 P U A 6 -3.255 -2.393 1.694 1.00 0.00 P -ATOM 164 OP1 U A 6 -4.048 -1.437 2.451 1.00 0.00 O -ATOM 165 OP2 U A 6 -1.788 -2.377 1.789 1.00 0.00 O -ATOM 166 O5' U A 6 -3.776 -3.772 2.216 1.00 0.00 O -ATOM 167 C5' U A 6 -3.442 -4.365 3.513 1.00 0.00 C -ATOM 168 H5' U A 6 -3.980 -3.835 4.296 1.00 0.00 H -ATOM 169 H5'' U A 6 -2.394 -4.285 3.696 1.00 0.00 H -ATOM 170 C4' U A 6 -3.841 -5.858 3.588 1.00 0.00 C -ATOM 171 H4' U A 6 -4.893 -5.971 3.604 1.00 0.00 H -ATOM 172 O4' U A 6 -3.421 -6.570 2.455 1.00 0.00 O -ATOM 173 C1' U A 6 -2.419 -7.500 2.677 1.00 0.00 C -ATOM 174 H1' U A 6 -2.567 -8.333 2.008 1.00 0.00 H -ATOM 175 N1 U A 6 -1.099 -6.885 2.349 1.00 0.00 N -ATOM 176 C6 U A 6 -0.963 -5.771 1.591 1.00 0.00 C -ATOM 177 H6 U A 6 -1.901 -5.273 1.258 1.00 0.00 H -ATOM 178 C5 U A 6 0.233 -5.270 1.165 1.00 0.00 C -ATOM 179 H5 U A 6 0.297 -4.373 0.592 1.00 0.00 H -ATOM 180 C4 U A 6 1.455 -5.925 1.475 1.00 0.00 C -ATOM 181 O4 U A 6 2.599 -5.530 1.251 1.00 0.00 O -ATOM 182 N3 U A 6 1.245 -7.146 2.045 1.00 0.00 N -ATOM 183 H3 U A 6 2.044 -7.604 2.331 1.00 0.00 H -ATOM 184 C2 U A 6 0.036 -7.679 2.459 1.00 0.00 C -ATOM 185 O2 U A 6 0.060 -8.845 2.878 1.00 0.00 O -ATOM 186 C3' U A 6 -3.174 -6.594 4.752 1.00 0.00 C -ATOM 187 H3' U A 6 -2.239 -6.099 4.971 1.00 0.00 H -ATOM 188 C2' U A 6 -2.722 -7.916 4.132 1.00 0.00 C -ATOM 189 H2' U A 6 -1.756 -8.291 4.539 1.00 0.00 H -ATOM 190 O2' U A 6 -3.684 -8.921 3.917 1.00 0.00 O -ATOM 191 HO2' U A 6 -4.548 -8.562 3.977 1.00 0.00 H -ATOM 192 O3' U A 6 -4.039 -6.768 5.887 1.00 0.00 O -ATOM 193 P A A 7 -3.510 -7.288 7.298 1.00 0.00 P -ATOM 194 OP1 A A 7 -2.175 -7.914 7.212 1.00 0.00 O -ATOM 195 OP2 A A 7 -4.577 -8.066 7.952 1.00 0.00 O -ATOM 196 O5' A A 7 -3.255 -6.009 8.261 1.00 0.00 O -ATOM 197 C5' A A 7 -4.264 -5.171 8.799 1.00 0.00 C -ATOM 198 H5' A A 7 -5.134 -5.783 9.060 1.00 0.00 H -ATOM 199 H5'' A A 7 -4.616 -4.541 7.979 1.00 0.00 H -ATOM 200 C4' A A 7 -3.671 -4.358 9.940 1.00 0.00 C -ATOM 201 H4' A A 7 -3.083 -5.084 10.480 1.00 0.00 H -ATOM 202 O4' A A 7 -2.865 -3.257 9.553 1.00 0.00 O -ATOM 203 C1' A A 7 -3.735 -2.151 9.394 1.00 0.00 C -ATOM 204 H1' A A 7 -3.439 -1.364 10.125 1.00 0.00 H -ATOM 205 N9 A A 7 -3.741 -1.670 8.001 1.00 0.00 N -ATOM 206 C8 A A 7 -3.332 -2.412 6.911 1.00 0.00 C -ATOM 207 H8 A A 7 -3.094 -3.450 7.024 1.00 0.00 H -ATOM 208 N7 A A 7 -3.376 -1.719 5.751 1.00 0.00 N -ATOM 209 C5 A A 7 -3.852 -0.516 6.115 1.00 0.00 C -ATOM 210 C6 A A 7 -4.153 0.654 5.380 1.00 0.00 C -ATOM 211 N6 A A 7 -3.982 0.774 4.062 1.00 0.00 N -ATOM 212 H61 A A 7 -4.640 1.326 3.543 1.00 0.00 H -ATOM 213 H62 A A 7 -3.695 -0.126 3.572 1.00 0.00 H -ATOM 214 N1 A A 7 -4.752 1.712 5.977 1.00 0.00 N -ATOM 215 C2 A A 7 -4.894 1.651 7.307 1.00 0.00 C -ATOM 216 H2 A A 7 -5.317 2.442 7.872 1.00 0.00 H -ATOM 217 N3 A A 7 -4.579 0.659 8.157 1.00 0.00 N -ATOM 218 C4 A A 7 -4.080 -0.438 7.493 1.00 0.00 C -ATOM 219 C3' A A 7 -4.818 -3.755 10.843 1.00 0.00 C -ATOM 220 H3' A A 7 -5.661 -4.385 10.905 1.00 0.00 H -ATOM 221 C2' A A 7 -5.119 -2.582 9.838 1.00 0.00 C -ATOM 222 H2' A A 7 -5.679 -3.009 8.976 1.00 0.00 H -ATOM 223 O2' A A 7 -5.915 -1.476 10.425 1.00 0.00 O -ATOM 224 HO2' A A 7 -6.314 -1.020 9.682 1.00 0.00 H -ATOM 225 O3' A A 7 -4.511 -3.143 12.160 1.00 0.00 O -ATOM 226 P A A 8 -4.114 -4.152 13.373 1.00 0.00 P -ATOM 227 OP1 A A 8 -5.058 -5.299 13.592 1.00 0.00 O -ATOM 228 OP2 A A 8 -3.838 -3.299 14.580 1.00 0.00 O -ATOM 229 O5' A A 8 -2.635 -4.773 13.018 1.00 0.00 O -ATOM 230 C5' A A 8 -1.554 -3.858 12.739 1.00 0.00 C -ATOM 231 H5' A A 8 -1.393 -3.270 13.624 1.00 0.00 H -ATOM 232 H5'' A A 8 -1.877 -3.136 12.026 1.00 0.00 H -ATOM 233 C4' A A 8 -0.241 -4.361 12.177 1.00 0.00 C -ATOM 234 H4' A A 8 0.020 -5.139 12.804 1.00 0.00 H -ATOM 235 O4' A A 8 -0.221 -4.850 10.804 1.00 0.00 O -ATOM 236 C1' A A 8 0.833 -4.293 10.080 1.00 0.00 C -ATOM 237 H1' A A 8 1.317 -5.079 9.596 1.00 0.00 H -ATOM 238 N9 A A 8 0.339 -3.429 8.980 1.00 0.00 N -ATOM 239 C8 A A 8 0.465 -2.066 8.842 1.00 0.00 C -ATOM 240 H8 A A 8 0.732 -1.556 9.740 1.00 0.00 H -ATOM 241 N7 A A 8 0.216 -1.549 7.600 1.00 0.00 N -ATOM 242 C5 A A 8 0.093 -2.759 6.853 1.00 0.00 C -ATOM 243 C6 A A 8 -0.129 -3.119 5.519 1.00 0.00 C -ATOM 244 N6 A A 8 -0.451 -2.202 4.595 1.00 0.00 N -ATOM 245 H61 A A 8 -0.702 -2.678 3.730 1.00 0.00 H -ATOM 246 H62 A A 8 -0.815 -1.314 4.864 1.00 0.00 H -ATOM 247 N1 A A 8 -0.201 -4.375 5.097 1.00 0.00 N -ATOM 248 C2 A A 8 -0.105 -5.314 5.979 1.00 0.00 C -ATOM 249 H2 A A 8 -0.225 -6.344 5.607 1.00 0.00 H -ATOM 250 N3 A A 8 0.151 -5.160 7.277 1.00 0.00 N -ATOM 251 C4 A A 8 0.153 -3.858 7.671 1.00 0.00 C -ATOM 252 C3' A A 8 0.821 -3.259 12.250 1.00 0.00 C -ATOM 253 H3' A A 8 0.448 -2.287 11.979 1.00 0.00 H -ATOM 254 C2' A A 8 1.827 -3.776 11.145 1.00 0.00 C -ATOM 255 H2' A A 8 2.402 -2.911 10.779 1.00 0.00 H -ATOM 256 O2' A A 8 2.757 -4.728 11.632 1.00 0.00 O -ATOM 257 HO2' A A 8 3.445 -4.256 12.162 1.00 0.00 H -ATOM 258 O3' A A 8 1.562 -3.224 13.542 1.00 0.00 O -ATOM 259 HO3' A A 8 0.933 -3.223 14.234 1.00 0.00 H +ATOM 1 HO5' A A 1 -7.723 -11.806 -11.640 1.00 0.00 H +ATOM 2 O5' A A 1 -7.762 -12.240 -10.793 1.00 0.00 O +ATOM 3 C5' A A 1 -7.845 -11.224 -9.844 1.00 0.00 C +ATOM 4 H5' A A 1 -8.712 -10.484 -9.956 1.00 0.00 H +ATOM 5 H5'' A A 1 -6.995 -10.589 -9.938 1.00 0.00 H +ATOM 6 C4' A A 1 -7.955 -11.705 -8.408 1.00 0.00 C +ATOM 7 H4' A A 1 -8.416 -12.685 -8.345 1.00 0.00 H +ATOM 8 O4' A A 1 -6.664 -11.904 -7.715 1.00 0.00 O +ATOM 9 C1' A A 1 -6.571 -11.263 -6.447 1.00 0.00 C +ATOM 10 H1' A A 1 -6.234 -11.894 -5.563 1.00 0.00 H +ATOM 11 N9 A A 1 -5.679 -10.092 -6.577 1.00 0.00 N +ATOM 12 C8 A A 1 -5.368 -9.329 -7.646 1.00 0.00 C +ATOM 13 H8 A A 1 -5.796 -9.511 -8.591 1.00 0.00 H +ATOM 14 N7 A A 1 -4.462 -8.417 -7.401 1.00 0.00 N +ATOM 15 C5 A A 1 -4.195 -8.518 -6.057 1.00 0.00 C +ATOM 16 C6 A A 1 -3.442 -7.848 -5.059 1.00 0.00 C +ATOM 17 N6 A A 1 -2.818 -6.695 -5.203 1.00 0.00 N +ATOM 18 H61 A A 1 -2.359 -6.246 -4.398 1.00 0.00 H +ATOM 19 H62 A A 1 -3.142 -6.075 -5.973 1.00 0.00 H +ATOM 20 N1 A A 1 -3.383 -8.315 -3.773 1.00 0.00 N +ATOM 21 C2 A A 1 -4.080 -9.425 -3.489 1.00 0.00 C +ATOM 22 H2 A A 1 -4.054 -9.691 -2.438 1.00 0.00 H +ATOM 23 N3 A A 1 -4.830 -10.202 -4.290 1.00 0.00 N +ATOM 24 C4 A A 1 -4.891 -9.630 -5.563 1.00 0.00 C +ATOM 25 C3' A A 1 -8.783 -10.788 -7.425 1.00 0.00 C +ATOM 26 H3' A A 1 -8.702 -9.754 -7.673 1.00 0.00 H +ATOM 27 C2' A A 1 -7.998 -11.012 -6.107 1.00 0.00 C +ATOM 28 H2' A A 1 -8.066 -10.073 -5.436 1.00 0.00 H +ATOM 29 O2' A A 1 -8.440 -12.204 -5.478 1.00 0.00 O +ATOM 30 HO2' A A 1 -7.843 -12.903 -5.723 1.00 0.00 H +ATOM 31 O3' A A 1 -10.213 -11.123 -7.258 1.00 0.00 O +ATOM 32 P A A 2 -11.418 -10.752 -8.325 1.00 0.00 P +ATOM 33 OP1 A A 2 -12.705 -11.086 -7.715 1.00 0.00 O +ATOM 34 OP2 A A 2 -11.159 -11.328 -9.645 1.00 0.00 O +ATOM 35 O5' A A 2 -11.423 -9.179 -8.473 1.00 0.00 O +ATOM 36 C5' A A 2 -11.509 -8.286 -7.363 1.00 0.00 C +ATOM 37 H5' A A 2 -10.707 -8.420 -6.662 1.00 0.00 H +ATOM 38 H5'' A A 2 -12.473 -8.609 -6.845 1.00 0.00 H +ATOM 39 C4' A A 2 -11.769 -6.810 -7.819 1.00 0.00 C +ATOM 40 H4' A A 2 -12.405 -6.742 -8.674 1.00 0.00 H +ATOM 41 O4' A A 2 -12.384 -5.951 -6.846 1.00 0.00 O +ATOM 42 C1' A A 2 -11.976 -4.625 -7.008 1.00 0.00 C +ATOM 43 H1' A A 2 -12.845 -4.135 -7.329 1.00 0.00 H +ATOM 44 N9 A A 2 -11.621 -4.048 -5.673 1.00 0.00 N +ATOM 45 C8 A A 2 -12.334 -4.208 -4.531 1.00 0.00 C +ATOM 46 H8 A A 2 -13.059 -5.055 -4.411 1.00 0.00 H +ATOM 47 N7 A A 2 -12.176 -3.222 -3.709 1.00 0.00 N +ATOM 48 C5 A A 2 -11.040 -2.551 -4.166 1.00 0.00 C +ATOM 49 C6 A A 2 -10.178 -1.582 -3.641 1.00 0.00 C +ATOM 50 N6 A A 2 -10.271 -0.913 -2.526 1.00 0.00 N +ATOM 51 H61 A A 2 -9.491 -0.331 -2.324 1.00 0.00 H +ATOM 52 H62 A A 2 -11.085 -0.937 -1.938 1.00 0.00 H +ATOM 53 N1 A A 2 -9.190 -1.048 -4.392 1.00 0.00 N +ATOM 54 C2 A A 2 -9.042 -1.587 -5.629 1.00 0.00 C +ATOM 55 H2 A A 2 -8.210 -1.159 -6.248 1.00 0.00 H +ATOM 56 N3 A A 2 -9.773 -2.482 -6.216 1.00 0.00 N +ATOM 57 C4 A A 2 -10.727 -3.013 -5.385 1.00 0.00 C +ATOM 58 C3' A A 2 -10.423 -6.069 -7.977 1.00 0.00 C +ATOM 59 H3' A A 2 -10.035 -6.181 -6.993 1.00 0.00 H +ATOM 60 C2' A A 2 -11.024 -4.611 -8.219 1.00 0.00 C +ATOM 61 H2' A A 2 -10.267 -3.837 -8.051 1.00 0.00 H +ATOM 62 O2' A A 2 -11.865 -4.369 -9.399 1.00 0.00 O +ATOM 63 HO2' A A 2 -11.317 -4.405 -10.221 1.00 0.00 H +ATOM 64 O3' A A 2 -9.415 -6.544 -8.914 1.00 0.00 O +ATOM 65 P A A 3 -7.897 -6.260 -8.587 1.00 0.00 P +ATOM 66 OP1 A A 3 -7.842 -4.787 -8.820 1.00 0.00 O +ATOM 67 OP2 A A 3 -7.127 -7.116 -9.456 1.00 0.00 O +ATOM 68 O5' A A 3 -7.602 -6.665 -6.997 1.00 0.00 O +ATOM 69 C5' A A 3 -7.664 -5.686 -5.920 1.00 0.00 C +ATOM 70 H5' A A 3 -8.654 -5.196 -5.896 1.00 0.00 H +ATOM 71 H5'' A A 3 -7.057 -4.918 -6.318 1.00 0.00 H +ATOM 72 C4' A A 3 -7.079 -6.272 -4.577 1.00 0.00 C +ATOM 73 H4' A A 3 -7.030 -7.371 -4.540 1.00 0.00 H +ATOM 74 O4' A A 3 -5.789 -5.679 -4.228 1.00 0.00 O +ATOM 75 C1' A A 3 -5.664 -5.984 -2.824 1.00 0.00 C +ATOM 76 H1' A A 3 -5.026 -6.900 -2.793 1.00 0.00 H +ATOM 77 N9 A A 3 -5.019 -4.919 -2.039 1.00 0.00 N +ATOM 78 C8 A A 3 -3.858 -5.017 -1.340 1.00 0.00 C +ATOM 79 H8 A A 3 -3.369 -5.944 -1.216 1.00 0.00 H +ATOM 80 N7 A A 3 -3.391 -3.897 -0.826 1.00 0.00 N +ATOM 81 C5 A A 3 -4.371 -3.017 -1.226 1.00 0.00 C +ATOM 82 C6 A A 3 -4.522 -1.595 -1.080 1.00 0.00 C +ATOM 83 N6 A A 3 -3.805 -0.898 -0.265 1.00 0.00 N +ATOM 84 H61 A A 3 -4.259 -0.054 0.037 1.00 0.00 H +ATOM 85 H62 A A 3 -2.911 -1.232 0.039 1.00 0.00 H +ATOM 86 N1 A A 3 -5.482 -0.947 -1.650 1.00 0.00 N +ATOM 87 C2 A A 3 -6.364 -1.627 -2.394 1.00 0.00 C +ATOM 88 H2 A A 3 -7.112 -1.017 -2.909 1.00 0.00 H +ATOM 89 N3 A A 3 -6.400 -2.948 -2.581 1.00 0.00 N +ATOM 90 C4 A A 3 -5.372 -3.578 -1.960 1.00 0.00 C +ATOM 91 C3' A A 3 -7.938 -5.788 -3.382 1.00 0.00 C +ATOM 92 H3' A A 3 -8.000 -4.724 -3.389 1.00 0.00 H +ATOM 93 C2' A A 3 -6.997 -6.391 -2.308 1.00 0.00 C +ATOM 94 H2' A A 3 -7.063 -5.961 -1.317 1.00 0.00 H +ATOM 95 O2' A A 3 -6.981 -7.792 -2.151 1.00 0.00 O +ATOM 96 HO2' A A 3 -7.780 -8.024 -1.667 1.00 0.00 H +ATOM 97 O3' A A 3 -9.287 -6.173 -3.297 1.00 0.00 O +ATOM 98 P C A 4 -10.235 -6.072 -1.955 1.00 0.00 P +ATOM 99 OP1 C A 4 -9.748 -6.712 -0.698 1.00 0.00 O +ATOM 100 OP2 C A 4 -11.575 -6.515 -2.427 1.00 0.00 O +ATOM 101 O5' C A 4 -10.398 -4.461 -1.711 1.00 0.00 O +ATOM 102 C5' C A 4 -9.563 -3.742 -0.754 1.00 0.00 C +ATOM 103 H5' C A 4 -9.494 -2.749 -1.093 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.636 -4.185 -0.863 1.00 0.00 H +ATOM 105 C4' C A 4 -9.922 -3.751 0.806 1.00 0.00 C +ATOM 106 H4' C A 4 -10.700 -4.481 1.016 1.00 0.00 H +ATOM 107 O4' C A 4 -8.742 -4.160 1.477 1.00 0.00 O +ATOM 108 C1' C A 4 -8.804 -3.718 2.814 1.00 0.00 C +ATOM 109 H1' C A 4 -9.289 -4.469 3.421 1.00 0.00 H +ATOM 110 N1 C A 4 -7.449 -3.642 3.258 1.00 0.00 N +ATOM 111 C6 C A 4 -6.483 -3.097 2.452 1.00 0.00 C +ATOM 112 H6 C A 4 -6.822 -2.682 1.549 1.00 0.00 H +ATOM 113 C5 C A 4 -5.186 -3.089 2.832 1.00 0.00 C +ATOM 114 H5 C A 4 -4.405 -2.729 2.223 1.00 0.00 H +ATOM 115 C4 C A 4 -4.822 -3.709 4.064 1.00 0.00 C +ATOM 116 N4 C A 4 -3.548 -3.718 4.420 1.00 0.00 N +ATOM 117 H41 C A 4 -3.313 -4.268 5.244 1.00 0.00 H +ATOM 118 H42 C A 4 -2.898 -3.449 3.683 1.00 0.00 H +ATOM 119 N3 C A 4 -5.701 -4.250 4.869 1.00 0.00 N +ATOM 120 C2 C A 4 -7.035 -4.367 4.374 1.00 0.00 C +ATOM 121 O2 C A 4 -7.892 -5.007 5.032 1.00 0.00 O +ATOM 122 C3' C A 4 -10.355 -2.468 1.502 1.00 0.00 C +ATOM 123 H3' C A 4 -10.150 -1.632 0.805 1.00 0.00 H +ATOM 124 C2' C A 4 -9.491 -2.349 2.757 1.00 0.00 C +ATOM 125 H2' C A 4 -8.764 -1.612 2.601 1.00 0.00 H +ATOM 126 O2' C A 4 -10.071 -2.242 4.121 1.00 0.00 O +ATOM 127 HO2' C A 4 -9.483 -1.831 4.766 1.00 0.00 H +ATOM 128 O3' C A 4 -11.778 -2.475 1.686 1.00 0.00 O +ATOM 129 P G A 5 -12.743 -1.376 0.973 1.00 0.00 P +ATOM 130 OP1 G A 5 -14.093 -1.976 1.055 1.00 0.00 O +ATOM 131 OP2 G A 5 -12.239 -1.014 -0.376 1.00 0.00 O +ATOM 132 O5' G A 5 -12.722 0.032 1.878 1.00 0.00 O +ATOM 133 C5' G A 5 -11.553 0.671 2.412 1.00 0.00 C +ATOM 134 H5' G A 5 -11.094 -0.102 3.074 1.00 0.00 H +ATOM 135 H5'' G A 5 -11.944 1.534 2.991 1.00 0.00 H +ATOM 136 C4' G A 5 -10.617 1.342 1.413 1.00 0.00 C +ATOM 137 H4' G A 5 -11.040 1.280 0.409 1.00 0.00 H +ATOM 138 O4' G A 5 -9.496 0.464 1.473 1.00 0.00 O +ATOM 139 C1' G A 5 -8.504 1.015 2.313 1.00 0.00 C +ATOM 140 H1' G A 5 -8.384 0.261 3.070 1.00 0.00 H +ATOM 141 N9 G A 5 -7.122 1.121 1.668 1.00 0.00 N +ATOM 142 C8 G A 5 -6.012 0.546 2.212 1.00 0.00 C +ATOM 143 H8 G A 5 -5.907 -0.130 3.001 1.00 0.00 H +ATOM 144 N7 G A 5 -4.941 0.992 1.695 1.00 0.00 N +ATOM 145 C5 G A 5 -5.279 1.806 0.679 1.00 0.00 C +ATOM 146 C6 G A 5 -4.518 2.727 -0.234 1.00 0.00 C +ATOM 147 O6 G A 5 -3.311 3.004 -0.346 1.00 0.00 O +ATOM 148 N1 G A 5 -5.346 3.440 -1.119 1.00 0.00 N +ATOM 149 H1 G A 5 -4.915 4.049 -1.751 1.00 0.00 H +ATOM 150 C2 G A 5 -6.698 3.242 -1.136 1.00 0.00 C +ATOM 151 N2 G A 5 -7.289 4.211 -1.706 1.00 0.00 N +ATOM 152 H21 G A 5 -8.107 4.488 -1.198 1.00 0.00 H +ATOM 153 H22 G A 5 -6.707 4.964 -1.974 1.00 0.00 H +ATOM 154 N3 G A 5 -7.412 2.570 -0.312 1.00 0.00 N +ATOM 155 C4 G A 5 -6.659 1.791 0.536 1.00 0.00 C +ATOM 156 C3' G A 5 -10.032 2.676 1.746 1.00 0.00 C +ATOM 157 H3' G A 5 -9.425 2.994 0.921 1.00 0.00 H +ATOM 158 C2' G A 5 -9.024 2.335 2.900 1.00 0.00 C +ATOM 159 H2' G A 5 -8.323 3.118 3.019 1.00 0.00 H +ATOM 160 O2' G A 5 -9.554 2.069 4.185 1.00 0.00 O +ATOM 161 HO2' G A 5 -8.804 2.038 4.778 1.00 0.00 H +ATOM 162 O3' G A 5 -10.990 3.710 1.975 1.00 0.00 O +ATOM 163 P U A 6 -10.760 5.223 1.476 1.00 0.00 P +ATOM 164 OP1 U A 6 -12.081 5.963 1.664 1.00 0.00 O +ATOM 165 OP2 U A 6 -10.085 5.135 0.209 1.00 0.00 O +ATOM 166 O5' U A 6 -9.853 5.708 2.582 1.00 0.00 O +ATOM 167 C5' U A 6 -8.983 6.814 2.506 1.00 0.00 C +ATOM 168 H5' U A 6 -9.643 7.729 2.469 1.00 0.00 H +ATOM 169 H5'' U A 6 -8.276 6.856 1.699 1.00 0.00 H +ATOM 170 C4' U A 6 -8.151 6.861 3.797 1.00 0.00 C +ATOM 171 H4' U A 6 -8.809 6.520 4.635 1.00 0.00 H +ATOM 172 O4' U A 6 -7.088 5.996 3.552 1.00 0.00 O +ATOM 173 C1' U A 6 -6.212 6.069 4.704 1.00 0.00 C +ATOM 174 H1' U A 6 -6.559 5.330 5.474 1.00 0.00 H +ATOM 175 N1 U A 6 -4.812 5.737 4.314 1.00 0.00 N +ATOM 176 C6 U A 6 -4.683 4.837 3.269 1.00 0.00 C +ATOM 177 H6 U A 6 -5.564 4.514 2.749 1.00 0.00 H +ATOM 178 C5 U A 6 -3.438 4.261 2.987 1.00 0.00 C +ATOM 179 H5 U A 6 -3.267 3.530 2.225 1.00 0.00 H +ATOM 180 C4 U A 6 -2.270 4.651 3.679 1.00 0.00 C +ATOM 181 O4 U A 6 -1.090 4.319 3.462 1.00 0.00 O +ATOM 182 N3 U A 6 -2.467 5.388 4.781 1.00 0.00 N +ATOM 183 H3 U A 6 -1.639 5.607 5.373 1.00 0.00 H +ATOM 184 C2 U A 6 -3.680 5.974 5.171 1.00 0.00 C +ATOM 185 O2 U A 6 -3.679 6.728 6.171 1.00 0.00 O +ATOM 186 C3' U A 6 -7.420 8.097 4.202 1.00 0.00 C +ATOM 187 H3' U A 6 -6.816 8.413 3.371 1.00 0.00 H +ATOM 188 C2' U A 6 -6.432 7.461 5.202 1.00 0.00 C +ATOM 189 H2' U A 6 -5.576 8.067 5.270 1.00 0.00 H +ATOM 190 O2' U A 6 -7.080 7.331 6.539 1.00 0.00 O +ATOM 191 HO2' U A 6 -6.485 6.802 7.056 1.00 0.00 H +ATOM 192 O3' U A 6 -8.232 9.212 4.627 1.00 0.00 O +ATOM 193 P A A 7 -7.783 10.785 4.731 1.00 0.00 P +ATOM 194 OP1 A A 7 -6.441 10.929 5.421 1.00 0.00 O +ATOM 195 OP2 A A 7 -9.021 11.496 5.257 1.00 0.00 O +ATOM 196 O5' A A 7 -7.606 11.466 3.266 1.00 0.00 O +ATOM 197 C5' A A 7 -6.455 11.177 2.361 1.00 0.00 C +ATOM 198 H5' A A 7 -6.654 10.678 1.412 1.00 0.00 H +ATOM 199 H5'' A A 7 -5.946 10.421 2.816 1.00 0.00 H +ATOM 200 C4' A A 7 -5.598 12.430 2.187 1.00 0.00 C +ATOM 201 H4' A A 7 -6.080 13.346 2.621 1.00 0.00 H +ATOM 202 O4' A A 7 -4.420 12.081 2.967 1.00 0.00 O +ATOM 203 C1' A A 7 -3.308 11.752 2.087 1.00 0.00 C +ATOM 204 H1' A A 7 -2.342 11.915 2.582 1.00 0.00 H +ATOM 205 N9 A A 7 -3.408 10.234 1.914 1.00 0.00 N +ATOM 206 C8 A A 7 -3.543 9.293 2.891 1.00 0.00 C +ATOM 207 H8 A A 7 -3.730 9.607 3.883 1.00 0.00 H +ATOM 208 N7 A A 7 -3.304 8.072 2.583 1.00 0.00 N +ATOM 209 C5 A A 7 -2.971 8.249 1.225 1.00 0.00 C +ATOM 210 C6 A A 7 -2.558 7.332 0.216 1.00 0.00 C +ATOM 211 N6 A A 7 -2.369 6.034 0.269 1.00 0.00 N +ATOM 212 H61 A A 7 -2.070 5.579 -0.590 1.00 0.00 H +ATOM 213 H62 A A 7 -2.298 5.483 1.132 1.00 0.00 H +ATOM 214 N1 A A 7 -2.259 7.711 -1.030 1.00 0.00 N +ATOM 215 C2 A A 7 -2.409 9.012 -1.240 1.00 0.00 C +ATOM 216 H2 A A 7 -2.168 9.309 -2.278 1.00 0.00 H +ATOM 217 N3 A A 7 -2.736 9.987 -0.417 1.00 0.00 N +ATOM 218 C4 A A 7 -3.066 9.503 0.810 1.00 0.00 C +ATOM 219 C3' A A 7 -5.025 12.941 0.823 1.00 0.00 C +ATOM 220 H3' A A 7 -5.481 12.327 0.032 1.00 0.00 H +ATOM 221 C2' A A 7 -3.461 12.762 0.942 1.00 0.00 C +ATOM 222 H2' A A 7 -3.009 12.501 -0.058 1.00 0.00 H +ATOM 223 O2' A A 7 -2.757 13.891 1.443 1.00 0.00 O +ATOM 224 HO2' A A 7 -3.336 14.421 1.965 1.00 0.00 H +ATOM 225 O3' A A 7 -5.489 14.301 0.462 1.00 0.00 O +ATOM 226 P A A 8 -5.729 14.710 -1.108 1.00 0.00 P +ATOM 227 OP1 A A 8 -5.878 16.153 -1.124 1.00 0.00 O +ATOM 228 OP2 A A 8 -6.933 13.907 -1.545 1.00 0.00 O +ATOM 229 O5' A A 8 -4.512 14.329 -2.105 1.00 0.00 O +ATOM 230 C5' A A 8 -4.329 12.972 -2.606 1.00 0.00 C +ATOM 231 H5' A A 8 -3.261 12.702 -2.564 1.00 0.00 H +ATOM 232 H5'' A A 8 -4.912 12.212 -2.111 1.00 0.00 H +ATOM 233 C4' A A 8 -4.589 12.789 -4.106 1.00 0.00 C +ATOM 234 H4' A A 8 -3.823 13.346 -4.581 1.00 0.00 H +ATOM 235 O4' A A 8 -4.562 11.386 -4.379 1.00 0.00 O +ATOM 236 C1' A A 8 -5.884 10.924 -4.341 1.00 0.00 C +ATOM 237 H1' A A 8 -6.064 10.266 -5.178 1.00 0.00 H +ATOM 238 N9 A A 8 -6.071 10.066 -3.154 1.00 0.00 N +ATOM 239 C8 A A 8 -6.668 10.361 -1.935 1.00 0.00 C +ATOM 240 H8 A A 8 -7.060 11.262 -1.758 1.00 0.00 H +ATOM 241 N7 A A 8 -6.728 9.338 -1.160 1.00 0.00 N +ATOM 242 C5 A A 8 -5.949 8.354 -1.785 1.00 0.00 C +ATOM 243 C6 A A 8 -5.627 6.998 -1.467 1.00 0.00 C +ATOM 244 N6 A A 8 -5.840 6.408 -0.335 1.00 0.00 N +ATOM 245 H61 A A 8 -5.460 5.494 -0.202 1.00 0.00 H +ATOM 246 H62 A A 8 -6.197 6.984 0.408 1.00 0.00 H +ATOM 247 N1 A A 8 -5.143 6.214 -2.451 1.00 0.00 N +ATOM 248 C2 A A 8 -4.797 6.719 -3.625 1.00 0.00 C +ATOM 249 H2 A A 8 -4.286 6.034 -4.329 1.00 0.00 H +ATOM 250 N3 A A 8 -4.986 7.969 -3.990 1.00 0.00 N +ATOM 251 C4 A A 8 -5.623 8.755 -3.041 1.00 0.00 C +ATOM 252 C3' A A 8 -5.914 13.323 -4.614 1.00 0.00 C +ATOM 253 H3' A A 8 -6.285 14.067 -3.937 1.00 0.00 H +ATOM 254 C2' A A 8 -6.814 12.121 -4.499 1.00 0.00 C +ATOM 255 H2' A A 8 -7.293 12.157 -3.545 1.00 0.00 H +ATOM 256 O2' A A 8 -7.728 11.884 -5.588 1.00 0.00 O +ATOM 257 HO2' A A 8 -7.183 12.313 -6.334 1.00 0.00 H +ATOM 258 O3' A A 8 -5.697 13.999 -5.876 1.00 0.00 O +ATOM 259 HO3' A A 8 -4.943 13.471 -6.214 1.00 0.00 H TER 260 A A 8 -ATOM 261 HO5' A B 1 3.104 5.973 8.492 1.00 0.00 H -ATOM 262 O5' A B 1 3.395 6.779 7.992 1.00 0.00 O -ATOM 263 C5' A B 1 2.435 7.253 7.023 1.00 0.00 C -ATOM 264 H5' A B 1 2.354 6.345 6.478 1.00 0.00 H -ATOM 265 H5'' A B 1 2.887 8.008 6.383 1.00 0.00 H -ATOM 266 C4' A B 1 1.064 7.788 7.492 1.00 0.00 C -ATOM 267 H4' A B 1 0.879 8.680 6.940 1.00 0.00 H -ATOM 268 O4' A B 1 0.224 6.737 7.026 1.00 0.00 O -ATOM 269 C1' A B 1 0.171 5.855 8.134 1.00 0.00 C -ATOM 270 H1' A B 1 -0.807 5.733 8.393 1.00 0.00 H -ATOM 271 N9 A B 1 0.713 4.509 7.670 1.00 0.00 N -ATOM 272 C8 A B 1 1.980 3.959 7.809 1.00 0.00 C -ATOM 273 H8 A B 1 2.740 4.311 8.474 1.00 0.00 H -ATOM 274 N7 A B 1 2.235 2.829 7.123 1.00 0.00 N -ATOM 275 C5 A B 1 1.041 2.626 6.395 1.00 0.00 C -ATOM 276 C6 A B 1 0.702 1.745 5.378 1.00 0.00 C -ATOM 277 N6 A B 1 1.452 0.822 4.828 1.00 0.00 N -ATOM 278 H61 A B 1 0.949 0.196 4.217 1.00 0.00 H -ATOM 279 H62 A B 1 2.319 0.546 5.221 1.00 0.00 H -ATOM 280 N1 A B 1 -0.572 1.802 4.823 1.00 0.00 N -ATOM 281 C2 A B 1 -1.289 2.859 5.238 1.00 0.00 C -ATOM 282 H2 A B 1 -2.312 2.969 4.855 1.00 0.00 H -ATOM 283 N3 A B 1 -1.050 3.790 6.165 1.00 0.00 N -ATOM 284 C4 A B 1 0.154 3.634 6.736 1.00 0.00 C -ATOM 285 C3' A B 1 0.939 8.031 9.036 1.00 0.00 C -ATOM 286 H3' A B 1 1.890 8.506 9.408 1.00 0.00 H -ATOM 287 C2' A B 1 0.792 6.502 9.415 1.00 0.00 C -ATOM 288 H2' A B 1 1.845 6.108 9.574 1.00 0.00 H -ATOM 289 O2' A B 1 -0.032 6.285 10.579 1.00 0.00 O -ATOM 290 HO2' A B 1 -0.021 7.122 11.000 1.00 0.00 H -ATOM 291 O3' A B 1 -0.116 8.839 9.404 1.00 0.00 O -ATOM 292 P A B 2 -0.332 10.404 8.913 1.00 0.00 P -ATOM 293 OP1 A B 2 0.972 11.115 9.004 1.00 0.00 O -ATOM 294 OP2 A B 2 -1.399 10.901 9.825 1.00 0.00 O -ATOM 295 O5' A B 2 -0.824 10.404 7.374 1.00 0.00 O -ATOM 296 C5' A B 2 -0.142 10.933 6.311 1.00 0.00 C -ATOM 297 H5' A B 2 0.915 10.598 6.255 1.00 0.00 H -ATOM 298 H5'' A B 2 -0.036 11.974 6.505 1.00 0.00 H -ATOM 299 C4' A B 2 -0.931 10.860 4.981 1.00 0.00 C -ATOM 300 H4' A B 2 -0.242 11.088 4.184 1.00 0.00 H -ATOM 301 O4' A B 2 -1.489 9.610 4.630 1.00 0.00 O -ATOM 302 C1' A B 2 -2.841 9.676 4.245 1.00 0.00 C -ATOM 303 H1' A B 2 -2.966 10.159 3.205 1.00 0.00 H -ATOM 304 N9 A B 2 -3.517 8.316 4.362 1.00 0.00 N -ATOM 305 C8 A B 2 -3.208 7.324 5.271 1.00 0.00 C -ATOM 306 H8 A B 2 -2.710 7.564 6.183 1.00 0.00 H -ATOM 307 N7 A B 2 -3.495 6.137 4.840 1.00 0.00 N -ATOM 308 C5 A B 2 -4.118 6.312 3.587 1.00 0.00 C -ATOM 309 C6 A B 2 -4.667 5.459 2.578 1.00 0.00 C -ATOM 310 N6 A B 2 -4.829 4.120 2.706 1.00 0.00 N -ATOM 311 H61 A B 2 -5.398 3.693 1.985 1.00 0.00 H -ATOM 312 H62 A B 2 -4.587 3.661 3.568 1.00 0.00 H -ATOM 313 N1 A B 2 -5.105 6.019 1.465 1.00 0.00 N -ATOM 314 C2 A B 2 -5.003 7.367 1.291 1.00 0.00 C -ATOM 315 H2 A B 2 -5.348 7.692 0.361 1.00 0.00 H -ATOM 316 N3 A B 2 -4.485 8.256 2.180 1.00 0.00 N -ATOM 317 C4 A B 2 -4.140 7.631 3.321 1.00 0.00 C -ATOM 318 C3' A B 2 -2.174 11.797 5.011 1.00 0.00 C -ATOM 319 H3' A B 2 -2.214 12.412 5.878 1.00 0.00 H -ATOM 320 C2' A B 2 -3.339 10.825 5.167 1.00 0.00 C -ATOM 321 H2' A B 2 -3.301 10.446 6.152 1.00 0.00 H -ATOM 322 O2' A B 2 -4.675 11.304 4.923 1.00 0.00 O -ATOM 323 HO2' A B 2 -4.954 10.781 4.125 1.00 0.00 H -ATOM 324 O3' A B 2 -2.327 12.573 3.804 1.00 0.00 O -ATOM 325 P A B 3 -1.095 13.521 3.234 1.00 0.00 P -ATOM 326 OP1 A B 3 0.033 13.669 4.187 1.00 0.00 O -ATOM 327 OP2 A B 3 -1.701 14.722 2.583 1.00 0.00 O -ATOM 328 O5' A B 3 -0.425 12.652 2.051 1.00 0.00 O -ATOM 329 C5' A B 3 -1.280 12.088 1.070 1.00 0.00 C -ATOM 330 H5' A B 3 -2.075 12.735 0.751 1.00 0.00 H -ATOM 331 H5'' A B 3 -1.741 11.265 1.668 1.00 0.00 H -ATOM 332 C4' A B 3 -0.480 11.545 -0.103 1.00 0.00 C -ATOM 333 H4' A B 3 0.065 12.379 -0.567 1.00 0.00 H -ATOM 334 O4' A B 3 0.373 10.575 0.420 1.00 0.00 O -ATOM 335 C1' A B 3 0.414 9.493 -0.443 1.00 0.00 C -ATOM 336 H1' A B 3 1.407 9.245 -0.666 1.00 0.00 H -ATOM 337 N9 A B 3 -0.113 8.355 0.335 1.00 0.00 N -ATOM 338 C8 A B 3 -1.349 7.804 0.289 1.00 0.00 C -ATOM 339 H8 A B 3 -2.008 7.951 -0.576 1.00 0.00 H -ATOM 340 N7 A B 3 -1.617 7.086 1.337 1.00 0.00 N -ATOM 341 C5 A B 3 -0.467 7.163 2.038 1.00 0.00 C -ATOM 342 C6 A B 3 -0.006 6.545 3.159 1.00 0.00 C -ATOM 343 N6 A B 3 -0.731 5.720 3.880 1.00 0.00 N -ATOM 344 H61 A B 3 -0.251 5.396 4.719 1.00 0.00 H -ATOM 345 H62 A B 3 -1.755 5.707 3.748 1.00 0.00 H -ATOM 346 N1 A B 3 1.276 6.590 3.562 1.00 0.00 N -ATOM 347 C2 A B 3 2.097 7.376 2.924 1.00 0.00 C -ATOM 348 H2 A B 3 3.117 7.398 3.332 1.00 0.00 H -ATOM 349 N3 A B 3 1.826 8.030 1.810 1.00 0.00 N -ATOM 350 C4 A B 3 0.476 7.874 1.404 1.00 0.00 C -ATOM 351 C3' A B 3 -1.389 10.787 -1.063 1.00 0.00 C -ATOM 352 H3' A B 3 -2.150 10.243 -0.561 1.00 0.00 H -ATOM 353 C2' A B 3 -0.336 9.878 -1.735 1.00 0.00 C -ATOM 354 H2' A B 3 -0.864 8.971 -2.056 1.00 0.00 H -ATOM 355 O2' A B 3 0.561 10.428 -2.636 1.00 0.00 O -ATOM 356 HO2' A B 3 1.106 9.719 -2.968 1.00 0.00 H -ATOM 357 O3' A B 3 -2.067 11.599 -1.970 1.00 0.00 O -ATOM 358 HO3' A B 3 -2.931 11.653 -1.554 1.00 0.00 H +ATOM 261 HO5' A B 1 0.608 -9.403 13.045 1.00 0.00 H +ATOM 262 O5' A B 1 1.329 -8.820 13.238 1.00 0.00 O +ATOM 263 C5' A B 1 0.780 -7.578 12.887 1.00 0.00 C +ATOM 264 H5' A B 1 1.524 -6.849 12.816 1.00 0.00 H +ATOM 265 H5'' A B 1 0.039 -7.302 13.739 1.00 0.00 H +ATOM 266 C4' A B 1 -0.120 -7.420 11.626 1.00 0.00 C +ATOM 267 H4' A B 1 -0.595 -6.448 11.717 1.00 0.00 H +ATOM 268 O4' A B 1 0.601 -7.450 10.396 1.00 0.00 O +ATOM 269 C1' A B 1 -0.367 -7.969 9.534 1.00 0.00 C +ATOM 270 H1' A B 1 -1.259 -7.288 9.464 1.00 0.00 H +ATOM 271 N9 A B 1 0.184 -7.977 8.121 1.00 0.00 N +ATOM 272 C8 A B 1 -0.299 -7.229 7.105 1.00 0.00 C +ATOM 273 H8 A B 1 -1.275 -6.778 7.072 1.00 0.00 H +ATOM 274 N7 A B 1 0.400 -7.302 6.023 1.00 0.00 N +ATOM 275 C5 A B 1 1.524 -8.057 6.460 1.00 0.00 C +ATOM 276 C6 A B 1 2.723 -8.321 5.800 1.00 0.00 C +ATOM 277 N6 A B 1 3.149 -7.824 4.677 1.00 0.00 N +ATOM 278 H61 A B 1 4.030 -8.174 4.286 1.00 0.00 H +ATOM 279 H62 A B 1 2.690 -7.004 4.245 1.00 0.00 H +ATOM 280 N1 A B 1 3.617 -9.128 6.359 1.00 0.00 N +ATOM 281 C2 A B 1 3.386 -9.545 7.599 1.00 0.00 C +ATOM 282 H2 A B 1 4.110 -10.242 8.036 1.00 0.00 H +ATOM 283 N3 A B 1 2.371 -9.184 8.409 1.00 0.00 N +ATOM 284 C4 A B 1 1.416 -8.426 7.750 1.00 0.00 C +ATOM 285 C3' A B 1 -1.230 -8.497 11.594 1.00 0.00 C +ATOM 286 H3' A B 1 -1.146 -9.255 12.407 1.00 0.00 H +ATOM 287 C2' A B 1 -0.890 -9.182 10.290 1.00 0.00 C +ATOM 288 H2' A B 1 -0.042 -9.838 10.462 1.00 0.00 H +ATOM 289 O2' A B 1 -1.936 -9.981 9.676 1.00 0.00 O +ATOM 290 HO2' A B 1 -1.719 -10.127 8.762 1.00 0.00 H +ATOM 291 O3' A B 1 -2.613 -8.047 11.576 1.00 0.00 O +ATOM 292 P A B 2 -3.379 -7.099 12.644 1.00 0.00 P +ATOM 293 OP1 A B 2 -2.335 -6.658 13.604 1.00 0.00 O +ATOM 294 OP2 A B 2 -4.548 -7.761 13.200 1.00 0.00 O +ATOM 295 O5' A B 2 -3.799 -5.797 11.810 1.00 0.00 O +ATOM 296 C5' A B 2 -2.892 -4.757 11.293 1.00 0.00 C +ATOM 297 H5' A B 2 -1.841 -4.848 11.568 1.00 0.00 H +ATOM 298 H5'' A B 2 -3.306 -3.857 11.664 1.00 0.00 H +ATOM 299 C4' A B 2 -2.983 -4.584 9.741 1.00 0.00 C +ATOM 300 H4' A B 2 -3.233 -5.504 9.324 1.00 0.00 H +ATOM 301 O4' A B 2 -4.032 -3.619 9.421 1.00 0.00 O +ATOM 302 C1' A B 2 -3.801 -3.142 8.146 1.00 0.00 C +ATOM 303 H1' A B 2 -4.371 -3.663 7.404 1.00 0.00 H +ATOM 304 N9 A B 2 -4.169 -1.721 8.153 1.00 0.00 N +ATOM 305 C8 A B 2 -5.134 -1.182 7.381 1.00 0.00 C +ATOM 306 H8 A B 2 -5.867 -1.775 6.838 1.00 0.00 H +ATOM 307 N7 A B 2 -4.858 0.051 7.004 1.00 0.00 N +ATOM 308 C5 A B 2 -3.722 0.347 7.722 1.00 0.00 C +ATOM 309 C6 A B 2 -2.857 1.430 7.727 1.00 0.00 C +ATOM 310 N6 A B 2 -2.987 2.498 7.023 1.00 0.00 N +ATOM 311 H61 A B 2 -2.206 3.054 6.770 1.00 0.00 H +ATOM 312 H62 A B 2 -3.584 2.463 6.204 1.00 0.00 H +ATOM 313 N1 A B 2 -1.818 1.503 8.570 1.00 0.00 N +ATOM 314 C2 A B 2 -1.592 0.455 9.309 1.00 0.00 C +ATOM 315 H2 A B 2 -0.711 0.404 10.017 1.00 0.00 H +ATOM 316 N3 A B 2 -2.242 -0.688 9.358 1.00 0.00 N +ATOM 317 C4 A B 2 -3.374 -0.672 8.540 1.00 0.00 C +ATOM 318 C3' A B 2 -1.712 -3.915 9.170 1.00 0.00 C +ATOM 319 H3' A B 2 -1.467 -3.073 9.829 1.00 0.00 H +ATOM 320 C2' A B 2 -2.302 -3.452 7.810 1.00 0.00 C +ATOM 321 H2' A B 2 -1.746 -2.614 7.455 1.00 0.00 H +ATOM 322 O2' A B 2 -2.329 -4.507 6.921 1.00 0.00 O +ATOM 323 HO2' A B 2 -1.460 -4.780 6.707 1.00 0.00 H +ATOM 324 O3' A B 2 -0.610 -4.768 9.146 1.00 0.00 O +ATOM 325 P A B 3 0.925 -4.269 9.054 1.00 0.00 P +ATOM 326 OP1 A B 3 1.736 -5.016 10.050 1.00 0.00 O +ATOM 327 OP2 A B 3 0.931 -2.797 9.230 1.00 0.00 O +ATOM 328 O5' A B 3 1.417 -4.506 7.613 1.00 0.00 O +ATOM 329 C5' A B 3 1.088 -3.613 6.552 1.00 0.00 C +ATOM 330 H5' A B 3 1.403 -2.576 6.745 1.00 0.00 H +ATOM 331 H5'' A B 3 0.012 -3.462 6.568 1.00 0.00 H +ATOM 332 C4' A B 3 1.454 -4.093 5.189 1.00 0.00 C +ATOM 333 H4' A B 3 1.045 -5.116 5.095 1.00 0.00 H +ATOM 334 O4' A B 3 0.800 -3.212 4.266 1.00 0.00 O +ATOM 335 C1' A B 3 1.765 -2.422 3.559 1.00 0.00 C +ATOM 336 H1' A B 3 1.975 -2.901 2.614 1.00 0.00 H +ATOM 337 N9 A B 3 1.299 -1.023 3.210 1.00 0.00 N +ATOM 338 C8 A B 3 1.506 0.163 3.864 1.00 0.00 C +ATOM 339 H8 A B 3 2.067 0.214 4.796 1.00 0.00 H +ATOM 340 N7 A B 3 0.817 1.184 3.426 1.00 0.00 N +ATOM 341 C5 A B 3 0.193 0.616 2.259 1.00 0.00 C +ATOM 342 C6 A B 3 -0.615 1.127 1.243 1.00 0.00 C +ATOM 343 N6 A B 3 -1.000 2.363 1.145 1.00 0.00 N +ATOM 344 H61 A B 3 -1.623 2.652 0.380 1.00 0.00 H +ATOM 345 H62 A B 3 -0.767 2.967 1.909 1.00 0.00 H +ATOM 346 N1 A B 3 -0.969 0.357 0.206 1.00 0.00 N +ATOM 347 C2 A B 3 -0.519 -0.857 0.121 1.00 0.00 C +ATOM 348 H2 A B 3 -1.013 -1.510 -0.672 1.00 0.00 H +ATOM 349 N3 A B 3 0.347 -1.466 0.942 1.00 0.00 N +ATOM 350 C4 A B 3 0.580 -0.695 2.067 1.00 0.00 C +ATOM 351 C3' A B 3 2.904 -3.976 4.878 1.00 0.00 C +ATOM 352 H3' A B 3 3.570 -4.110 5.759 1.00 0.00 H +ATOM 353 C2' A B 3 3.040 -2.526 4.396 1.00 0.00 C +ATOM 354 H2' A B 3 2.923 -1.854 5.259 1.00 0.00 H +ATOM 355 O2' A B 3 4.182 -2.091 3.674 1.00 0.00 O +ATOM 356 HO2' A B 3 4.243 -2.586 2.874 1.00 0.00 H +ATOM 357 O3' A B 3 3.332 -4.904 3.831 1.00 0.00 O +ATOM 358 HO3' A B 3 3.662 -4.386 3.114 1.00 0.00 H TER 359 A B 3 -ATOM 360 HO5' C C 1 2.386 -6.529 -10.305 1.00 0.00 H -ATOM 361 O5' C C 1 2.315 -6.637 -11.260 1.00 0.00 O -ATOM 362 C5' C C 1 1.049 -6.105 -11.738 1.00 0.00 C -ATOM 363 H5' C C 1 0.283 -6.851 -11.500 1.00 0.00 H -ATOM 364 H5'' C C 1 1.197 -6.137 -12.791 1.00 0.00 H -ATOM 365 C4' C C 1 0.563 -4.724 -11.290 1.00 0.00 C -ATOM 366 H4' C C 1 -0.208 -4.428 -12.026 1.00 0.00 H -ATOM 367 O4' C C 1 -0.065 -4.715 -10.062 1.00 0.00 O -ATOM 368 C1' C C 1 -0.003 -3.341 -9.704 1.00 0.00 C -ATOM 369 H1' C C 1 -0.581 -2.732 -10.441 1.00 0.00 H -ATOM 370 N1 C C 1 -0.666 -3.090 -8.429 1.00 0.00 N -ATOM 371 C6 C C 1 0.051 -2.573 -7.405 1.00 0.00 C -ATOM 372 H6 C C 1 1.071 -2.164 -7.578 1.00 0.00 H -ATOM 373 C5 C C 1 -0.542 -2.388 -6.169 1.00 0.00 C -ATOM 374 H5 C C 1 -0.025 -1.811 -5.350 1.00 0.00 H -ATOM 375 C4 C C 1 -1.913 -2.919 -6.100 1.00 0.00 C -ATOM 376 N4 C C 1 -2.476 -2.849 -4.953 1.00 0.00 N -ATOM 377 H41 C C 1 -3.419 -3.175 -4.874 1.00 0.00 H -ATOM 378 H42 C C 1 -1.943 -2.475 -4.164 1.00 0.00 H -ATOM 379 N3 C C 1 -2.564 -3.389 -7.081 1.00 0.00 N -ATOM 380 C2 C C 1 -2.034 -3.411 -8.304 1.00 0.00 C -ATOM 381 O2 C C 1 -2.748 -3.709 -9.261 1.00 0.00 O -ATOM 382 C3' C C 1 1.725 -3.679 -11.266 1.00 0.00 C -ATOM 383 H3' C C 1 2.756 -4.066 -11.339 1.00 0.00 H -ATOM 384 C2' C C 1 1.434 -2.989 -9.935 1.00 0.00 C -ATOM 385 H2' C C 1 1.900 -3.561 -9.077 1.00 0.00 H -ATOM 386 O2' C C 1 1.571 -1.601 -9.958 1.00 0.00 O -ATOM 387 HO2' C C 1 1.638 -1.202 -9.138 1.00 0.00 H -ATOM 388 O3' C C 1 1.411 -2.817 -12.459 1.00 0.00 O -ATOM 389 P C C 2 1.642 -3.112 -14.014 1.00 0.00 P -ATOM 390 OP1 C C 2 0.723 -4.189 -14.529 1.00 0.00 O -ATOM 391 OP2 C C 2 3.111 -3.290 -14.331 1.00 0.00 O -ATOM 392 O5' C C 2 1.163 -1.660 -14.659 1.00 0.00 O -ATOM 393 C5' C C 2 1.833 -0.449 -14.264 1.00 0.00 C -ATOM 394 H5' C C 2 2.859 -0.412 -14.618 1.00 0.00 H -ATOM 395 H5'' C C 2 1.844 -0.389 -13.166 1.00 0.00 H -ATOM 396 C4' C C 2 1.053 0.654 -14.863 1.00 0.00 C -ATOM 397 H4' C C 2 0.754 0.378 -15.848 1.00 0.00 H -ATOM 398 O4' C C 2 -0.125 0.795 -14.055 1.00 0.00 O -ATOM 399 C1' C C 2 -0.324 2.190 -13.741 1.00 0.00 C -ATOM 400 H1' C C 2 -1.316 2.449 -13.920 1.00 0.00 H -ATOM 401 N1 C C 2 -0.107 2.514 -12.310 1.00 0.00 N -ATOM 402 C6 C C 2 0.347 1.534 -11.420 1.00 0.00 C -ATOM 403 H6 C C 2 0.366 0.526 -11.671 1.00 0.00 H -ATOM 404 C5 C C 2 0.560 1.856 -10.070 1.00 0.00 C -ATOM 405 H5 C C 2 0.877 1.173 -9.360 1.00 0.00 H -ATOM 406 C4 C C 2 0.117 3.094 -9.611 1.00 0.00 C -ATOM 407 N4 C C 2 0.088 3.437 -8.373 1.00 0.00 N -ATOM 408 H41 C C 2 -0.389 4.341 -8.117 1.00 0.00 H -ATOM 409 H42 C C 2 0.616 2.808 -7.693 1.00 0.00 H -ATOM 410 N3 C C 2 -0.361 4.021 -10.432 1.00 0.00 N -ATOM 411 C2 C C 2 -0.534 3.725 -11.735 1.00 0.00 C -ATOM 412 O2 C C 2 -0.954 4.593 -12.484 1.00 0.00 O -ATOM 413 C3' C C 2 1.794 1.981 -14.861 1.00 0.00 C -ATOM 414 H3' C C 2 2.397 2.208 -14.002 1.00 0.00 H -ATOM 415 C2' C C 2 0.548 2.935 -14.744 1.00 0.00 C -ATOM 416 H2' C C 2 0.828 3.910 -14.398 1.00 0.00 H -ATOM 417 O2' C C 2 -0.176 2.981 -15.932 1.00 0.00 O -ATOM 418 HO2' C C 2 -0.952 3.438 -15.779 1.00 0.00 H -ATOM 419 O3' C C 2 2.561 2.141 -16.036 1.00 0.00 O -ATOM 420 P C C 3 3.486 3.410 -16.399 1.00 0.00 P -ATOM 421 OP1 C C 3 2.947 4.610 -15.733 1.00 0.00 O -ATOM 422 OP2 C C 3 3.781 3.398 -17.833 1.00 0.00 O -ATOM 423 O5' C C 3 4.912 3.254 -15.720 1.00 0.00 O -ATOM 424 C5' C C 3 5.161 3.342 -14.323 1.00 0.00 C -ATOM 425 H5' C C 3 4.826 2.498 -13.795 1.00 0.00 H -ATOM 426 H5'' C C 3 4.543 4.098 -13.885 1.00 0.00 H -ATOM 427 C4' C C 3 6.582 3.781 -13.905 1.00 0.00 C -ATOM 428 H4' C C 3 6.660 4.833 -14.202 1.00 0.00 H -ATOM 429 O4' C C 3 6.674 3.623 -12.494 1.00 0.00 O -ATOM 430 C1' C C 3 7.676 2.612 -12.269 1.00 0.00 C -ATOM 431 H1' C C 3 8.741 2.999 -12.100 1.00 0.00 H -ATOM 432 N1 C C 3 7.294 1.704 -11.112 1.00 0.00 N -ATOM 433 C6 C C 3 6.019 1.149 -11.032 1.00 0.00 C -ATOM 434 H6 C C 3 5.298 1.336 -11.824 1.00 0.00 H -ATOM 435 C5 C C 3 5.604 0.436 -9.908 1.00 0.00 C -ATOM 436 H5 C C 3 4.638 -0.083 -9.891 1.00 0.00 H -ATOM 437 C4 C C 3 6.567 0.362 -8.837 1.00 0.00 C -ATOM 438 N4 C C 3 6.293 -0.212 -7.705 1.00 0.00 N -ATOM 439 H41 C C 3 7.010 -0.064 -7.010 1.00 0.00 H -ATOM 440 H42 C C 3 5.321 -0.441 -7.537 1.00 0.00 H -ATOM 441 N3 C C 3 7.690 1.015 -8.895 1.00 0.00 N -ATOM 442 C2 C C 3 8.138 1.649 -9.969 1.00 0.00 C -ATOM 443 O2 C C 3 9.266 2.286 -9.996 1.00 0.00 O -ATOM 444 C3' C C 3 7.591 2.922 -14.590 1.00 0.00 C -ATOM 445 H3' C C 3 7.146 2.596 -15.520 1.00 0.00 H -ATOM 446 C2' C C 3 7.723 1.789 -13.606 1.00 0.00 C -ATOM 447 H2' C C 3 6.771 1.217 -13.718 1.00 0.00 H -ATOM 448 O2' C C 3 8.858 1.026 -13.721 1.00 0.00 O -ATOM 449 HO2' C C 3 8.801 0.389 -14.452 1.00 0.00 H -ATOM 450 O3' C C 3 8.820 3.652 -14.838 1.00 0.00 O -ATOM 451 HO3' C C 3 9.365 3.059 -15.287 1.00 0.00 H +ATOM 360 HO5' C C 1 5.364 -2.232 -7.178 1.00 0.00 H +ATOM 361 O5' C C 1 4.612 -2.764 -6.959 1.00 0.00 O +ATOM 362 C5' C C 1 3.491 -1.924 -7.082 1.00 0.00 C +ATOM 363 H5' C C 1 2.524 -2.412 -6.929 1.00 0.00 H +ATOM 364 H5'' C C 1 3.483 -1.543 -8.093 1.00 0.00 H +ATOM 365 C4' C C 1 3.448 -0.713 -6.100 1.00 0.00 C +ATOM 366 H4' C C 1 2.537 -0.123 -6.232 1.00 0.00 H +ATOM 367 O4' C C 1 3.528 -1.210 -4.733 1.00 0.00 O +ATOM 368 C1' C C 1 3.934 -0.068 -4.009 1.00 0.00 C +ATOM 369 H1' C C 1 3.165 0.751 -3.878 1.00 0.00 H +ATOM 370 N1 C C 1 4.299 -0.462 -2.599 1.00 0.00 N +ATOM 371 C6 C C 1 3.582 -0.187 -1.502 1.00 0.00 C +ATOM 372 H6 C C 1 2.809 0.594 -1.607 1.00 0.00 H +ATOM 373 C5 C C 1 3.718 -0.840 -0.315 1.00 0.00 C +ATOM 374 H5 C C 1 3.008 -0.601 0.459 1.00 0.00 H +ATOM 375 C4 C C 1 4.780 -1.718 -0.249 1.00 0.00 C +ATOM 376 N4 C C 1 5.053 -2.343 0.829 1.00 0.00 N +ATOM 377 H41 C C 1 5.893 -2.822 0.776 1.00 0.00 H +ATOM 378 H42 C C 1 4.500 -2.246 1.717 1.00 0.00 H +ATOM 379 N3 C C 1 5.645 -1.870 -1.267 1.00 0.00 N +ATOM 380 C2 C C 1 5.449 -1.291 -2.432 1.00 0.00 C +ATOM 381 O2 C C 1 6.421 -1.460 -3.193 1.00 0.00 O +ATOM 382 C3' C C 1 4.564 0.372 -6.368 1.00 0.00 C +ATOM 383 H3' C C 1 5.408 -0.067 -6.825 1.00 0.00 H +ATOM 384 C2' C C 1 4.947 0.658 -4.866 1.00 0.00 C +ATOM 385 H2' C C 1 5.946 0.237 -4.811 1.00 0.00 H +ATOM 386 O2' C C 1 5.156 2.013 -4.404 1.00 0.00 O +ATOM 387 HO2' C C 1 5.073 1.984 -3.392 1.00 0.00 H +ATOM 388 O3' C C 1 4.222 1.504 -7.054 1.00 0.00 O +ATOM 389 P C C 2 3.940 1.354 -8.656 1.00 0.00 P +ATOM 390 OP1 C C 2 2.491 0.914 -8.811 1.00 0.00 O +ATOM 391 OP2 C C 2 4.999 0.642 -9.344 1.00 0.00 O +ATOM 392 O5' C C 2 3.875 2.910 -9.207 1.00 0.00 O +ATOM 393 C5' C C 2 5.008 3.704 -9.474 1.00 0.00 C +ATOM 394 H5' C C 2 5.825 3.198 -9.910 1.00 0.00 H +ATOM 395 H5'' C C 2 5.335 4.157 -8.538 1.00 0.00 H +ATOM 396 C4' C C 2 4.787 4.921 -10.405 1.00 0.00 C +ATOM 397 H4' C C 2 4.688 4.592 -11.479 1.00 0.00 H +ATOM 398 O4' C C 2 3.668 5.745 -10.027 1.00 0.00 O +ATOM 399 C1' C C 2 4.185 6.772 -9.171 1.00 0.00 C +ATOM 400 H1' C C 2 3.480 7.657 -9.207 1.00 0.00 H +ATOM 401 N1 C C 2 4.310 6.443 -7.662 1.00 0.00 N +ATOM 402 C6 C C 2 3.807 5.284 -7.122 1.00 0.00 C +ATOM 403 H6 C C 2 3.204 4.701 -7.729 1.00 0.00 H +ATOM 404 C5 C C 2 4.082 4.870 -5.826 1.00 0.00 C +ATOM 405 H5 C C 2 3.739 3.928 -5.500 1.00 0.00 H +ATOM 406 C4 C C 2 4.973 5.715 -5.139 1.00 0.00 C +ATOM 407 N4 C C 2 5.634 5.157 -4.114 1.00 0.00 N +ATOM 408 H41 C C 2 6.299 5.774 -3.675 1.00 0.00 H +ATOM 409 H42 C C 2 5.384 4.225 -3.778 1.00 0.00 H +ATOM 410 N3 C C 2 5.388 6.864 -5.540 1.00 0.00 N +ATOM 411 C2 C C 2 4.951 7.337 -6.710 1.00 0.00 C +ATOM 412 O2 C C 2 5.280 8.494 -7.032 1.00 0.00 O +ATOM 413 C3' C C 2 6.060 5.855 -10.356 1.00 0.00 C +ATOM 414 H3' C C 2 6.632 5.509 -9.545 1.00 0.00 H +ATOM 415 C2' C C 2 5.514 7.171 -9.795 1.00 0.00 C +ATOM 416 H2' C C 2 6.215 7.560 -9.016 1.00 0.00 H +ATOM 417 O2' C C 2 5.080 8.124 -10.703 1.00 0.00 O +ATOM 418 HO2' C C 2 5.036 7.663 -11.561 1.00 0.00 H +ATOM 419 O3' C C 2 7.028 5.775 -11.453 1.00 0.00 O +ATOM 420 P C C 3 6.887 6.319 -13.007 1.00 0.00 P +ATOM 421 OP1 C C 3 8.043 5.646 -13.722 1.00 0.00 O +ATOM 422 OP2 C C 3 6.938 7.779 -12.974 1.00 0.00 O +ATOM 423 O5' C C 3 5.586 5.747 -13.765 1.00 0.00 O +ATOM 424 C5' C C 3 4.355 6.416 -13.588 1.00 0.00 C +ATOM 425 H5' C C 3 4.494 7.484 -13.749 1.00 0.00 H +ATOM 426 H5'' C C 3 3.963 6.378 -12.552 1.00 0.00 H +ATOM 427 C4' C C 3 3.318 5.884 -14.639 1.00 0.00 C +ATOM 428 H4' C C 3 3.752 6.050 -15.593 1.00 0.00 H +ATOM 429 O4' C C 3 2.862 4.554 -14.510 1.00 0.00 O +ATOM 430 C1' C C 3 1.509 4.559 -14.312 1.00 0.00 C +ATOM 431 H1' C C 3 1.057 4.310 -15.252 1.00 0.00 H +ATOM 432 N1 C C 3 1.146 3.564 -13.212 1.00 0.00 N +ATOM 433 C6 C C 3 1.385 3.770 -11.876 1.00 0.00 C +ATOM 434 H6 C C 3 1.957 4.619 -11.534 1.00 0.00 H +ATOM 435 C5 C C 3 1.053 2.834 -11.003 1.00 0.00 C +ATOM 436 H5 C C 3 1.367 2.895 -9.985 1.00 0.00 H +ATOM 437 C4 C C 3 0.489 1.648 -11.450 1.00 0.00 C +ATOM 438 N4 C C 3 0.348 0.727 -10.569 1.00 0.00 N +ATOM 439 H41 C C 3 -0.027 -0.154 -10.866 1.00 0.00 H +ATOM 440 H42 C C 3 0.966 0.869 -9.753 1.00 0.00 H +ATOM 441 N3 C C 3 0.217 1.402 -12.754 1.00 0.00 N +ATOM 442 C2 C C 3 0.604 2.319 -13.678 1.00 0.00 C +ATOM 443 O2 C C 3 0.383 2.064 -14.858 1.00 0.00 O +ATOM 444 C3' C C 3 2.095 6.847 -14.688 1.00 0.00 C +ATOM 445 H3' C C 3 2.208 7.713 -14.077 1.00 0.00 H +ATOM 446 C2' C C 3 0.977 5.935 -14.098 1.00 0.00 C +ATOM 447 H2' C C 3 0.866 6.096 -13.057 1.00 0.00 H +ATOM 448 O2' C C 3 -0.293 6.129 -14.743 1.00 0.00 O +ATOM 449 HO2' C C 3 -0.279 6.996 -15.179 1.00 0.00 H +ATOM 450 O3' C C 3 1.940 7.292 -16.049 1.00 0.00 O +ATOM 451 HO3' C C 3 2.115 6.484 -16.538 1.00 0.00 H TER 452 C C 3 -ATOM 453 HO5' G D 1 13.859 4.073 4.241 1.00 0.00 H -ATOM 454 O5' G D 1 13.358 4.700 4.731 1.00 0.00 O -ATOM 455 C5' G D 1 12.306 5.129 3.898 1.00 0.00 C -ATOM 456 H5' G D 1 11.758 4.372 3.376 1.00 0.00 H -ATOM 457 H5'' G D 1 12.720 5.717 3.043 1.00 0.00 H -ATOM 458 C4' G D 1 11.284 6.100 4.585 1.00 0.00 C -ATOM 459 H4' G D 1 10.955 6.868 3.865 1.00 0.00 H -ATOM 460 O4' G D 1 10.121 5.355 4.928 1.00 0.00 O -ATOM 461 C1' G D 1 9.735 5.701 6.310 1.00 0.00 C -ATOM 462 H1' G D 1 9.060 6.558 6.352 1.00 0.00 H -ATOM 463 N9 G D 1 9.074 4.541 7.059 1.00 0.00 N -ATOM 464 C8 G D 1 9.567 3.761 8.100 1.00 0.00 C -ATOM 465 H8 G D 1 10.653 3.792 8.404 1.00 0.00 H -ATOM 466 N7 G D 1 8.779 2.951 8.699 1.00 0.00 N -ATOM 467 C5 G D 1 7.592 3.163 8.002 1.00 0.00 C -ATOM 468 C6 G D 1 6.224 2.651 8.267 1.00 0.00 C -ATOM 469 O6 G D 1 5.782 1.932 9.182 1.00 0.00 O -ATOM 470 N1 G D 1 5.325 2.987 7.276 1.00 0.00 N -ATOM 471 H1 G D 1 4.426 2.511 7.347 1.00 0.00 H -ATOM 472 C2 G D 1 5.583 3.900 6.353 1.00 0.00 C -ATOM 473 N2 G D 1 4.555 4.309 5.663 1.00 0.00 N -ATOM 474 H21 G D 1 4.669 5.050 5.018 1.00 0.00 H -ATOM 475 H22 G D 1 3.636 3.983 5.859 1.00 0.00 H -ATOM 476 N3 G D 1 6.766 4.533 6.140 1.00 0.00 N -ATOM 477 C4 G D 1 7.757 4.096 6.967 1.00 0.00 C -ATOM 478 C3' G D 1 11.708 6.895 5.830 1.00 0.00 C -ATOM 479 H3' G D 1 12.835 6.891 5.809 1.00 0.00 H -ATOM 480 C2' G D 1 11.094 5.982 6.939 1.00 0.00 C -ATOM 481 H2' G D 1 11.628 5.047 7.024 1.00 0.00 H -ATOM 482 O2' G D 1 11.113 6.465 8.238 1.00 0.00 O -ATOM 483 HO2' G D 1 10.502 7.214 8.160 1.00 0.00 H -ATOM 484 O3' G D 1 11.355 8.298 5.752 1.00 0.00 O -ATOM 485 P G D 2 12.006 9.351 4.745 1.00 0.00 P -ATOM 486 OP1 G D 2 12.853 8.691 3.758 1.00 0.00 O -ATOM 487 OP2 G D 2 12.660 10.367 5.654 1.00 0.00 O -ATOM 488 O5' G D 2 10.679 9.883 3.952 1.00 0.00 O -ATOM 489 C5' G D 2 10.181 9.289 2.739 1.00 0.00 C -ATOM 490 H5' G D 2 9.625 8.366 2.948 1.00 0.00 H -ATOM 491 H5'' G D 2 11.006 9.125 2.057 1.00 0.00 H -ATOM 492 C4' G D 2 9.190 10.118 1.982 1.00 0.00 C -ATOM 493 H4' G D 2 9.016 9.555 1.095 1.00 0.00 H -ATOM 494 O4' G D 2 7.931 10.274 2.705 1.00 0.00 O -ATOM 495 C1' G D 2 7.751 11.718 2.847 1.00 0.00 C -ATOM 496 H1' G D 2 7.131 11.967 1.949 1.00 0.00 H -ATOM 497 N9 G D 2 6.881 12.075 3.997 1.00 0.00 N -ATOM 498 C8 G D 2 7.332 12.609 5.148 1.00 0.00 C -ATOM 499 H8 G D 2 8.318 12.307 5.438 1.00 0.00 H -ATOM 500 N7 G D 2 6.494 13.415 5.807 1.00 0.00 N -ATOM 501 C5 G D 2 5.321 13.322 5.052 1.00 0.00 C -ATOM 502 C6 G D 2 3.946 13.824 5.240 1.00 0.00 C -ATOM 503 O6 G D 2 3.551 14.687 6.019 1.00 0.00 O -ATOM 504 N1 G D 2 3.048 13.281 4.366 1.00 0.00 N -ATOM 505 H1 G D 2 2.046 13.370 4.513 1.00 0.00 H -ATOM 506 C2 G D 2 3.369 12.405 3.360 1.00 0.00 C -ATOM 507 N2 G D 2 2.430 12.076 2.563 1.00 0.00 N -ATOM 508 H21 G D 2 1.452 12.249 2.662 1.00 0.00 H -ATOM 509 H22 G D 2 2.723 11.512 1.764 1.00 0.00 H -ATOM 510 N3 G D 2 4.615 11.980 3.058 1.00 0.00 N -ATOM 511 C4 G D 2 5.502 12.435 4.022 1.00 0.00 C -ATOM 512 C3' G D 2 9.702 11.516 1.601 1.00 0.00 C -ATOM 513 H3' G D 2 10.829 11.544 1.653 1.00 0.00 H -ATOM 514 C2' G D 2 9.137 12.433 2.693 1.00 0.00 C -ATOM 515 H2' G D 2 9.643 12.342 3.627 1.00 0.00 H -ATOM 516 O2' G D 2 8.946 13.832 2.496 1.00 0.00 O -ATOM 517 HO2' G D 2 8.487 14.162 3.319 1.00 0.00 H -ATOM 518 O3' G D 2 9.154 12.012 0.351 1.00 0.00 O -ATOM 519 P G D 3 10.026 11.996 -0.935 1.00 0.00 P -ATOM 520 OP1 G D 3 11.131 10.991 -0.723 1.00 0.00 O -ATOM 521 OP2 G D 3 10.333 13.409 -1.339 1.00 0.00 O -ATOM 522 O5' G D 3 9.040 11.427 -2.057 1.00 0.00 O -ATOM 523 C5' G D 3 8.402 10.199 -2.061 1.00 0.00 C -ATOM 524 H5' G D 3 7.407 10.364 -1.597 1.00 0.00 H -ATOM 525 H5'' G D 3 8.962 9.398 -1.494 1.00 0.00 H -ATOM 526 C4' G D 3 8.195 9.674 -3.466 1.00 0.00 C -ATOM 527 H4' G D 3 9.068 9.768 -4.054 1.00 0.00 H -ATOM 528 O4' G D 3 7.924 8.300 -3.372 1.00 0.00 O -ATOM 529 C1' G D 3 7.022 7.875 -4.352 1.00 0.00 C -ATOM 530 H1' G D 3 7.701 7.294 -4.954 1.00 0.00 H -ATOM 531 N9 G D 3 5.970 6.959 -3.917 1.00 0.00 N -ATOM 532 C8 G D 3 5.873 5.637 -4.365 1.00 0.00 C -ATOM 533 H8 G D 3 6.426 5.264 -5.213 1.00 0.00 H -ATOM 534 N7 G D 3 5.076 4.904 -3.680 1.00 0.00 N -ATOM 535 C5 G D 3 4.599 5.746 -2.651 1.00 0.00 C -ATOM 536 C6 G D 3 3.760 5.565 -1.518 1.00 0.00 C -ATOM 537 O6 G D 3 3.020 4.605 -1.218 1.00 0.00 O -ATOM 538 N1 G D 3 3.724 6.498 -0.553 1.00 0.00 N -ATOM 539 H1 G D 3 3.014 6.414 0.144 1.00 0.00 H -ATOM 540 C2 G D 3 4.325 7.698 -0.796 1.00 0.00 C -ATOM 541 N2 G D 3 3.992 8.684 0.065 1.00 0.00 N -ATOM 542 H21 G D 3 3.243 8.575 0.698 1.00 0.00 H -ATOM 543 H22 G D 3 4.180 9.641 -0.381 1.00 0.00 H -ATOM 544 N3 G D 3 5.076 8.012 -1.889 1.00 0.00 N -ATOM 545 C4 G D 3 5.182 6.965 -2.771 1.00 0.00 C -ATOM 546 C3' G D 3 7.071 10.300 -4.276 1.00 0.00 C -ATOM 547 H3' G D 3 6.256 10.516 -3.577 1.00 0.00 H -ATOM 548 C2' G D 3 6.644 9.116 -5.180 1.00 0.00 C -ATOM 549 H2' G D 3 5.575 9.169 -5.175 1.00 0.00 H -ATOM 550 O2' G D 3 7.244 8.996 -6.473 1.00 0.00 O -ATOM 551 HO2' G D 3 7.757 8.200 -6.567 1.00 0.00 H -ATOM 552 O3' G D 3 7.365 11.453 -4.973 1.00 0.00 O -ATOM 553 HO3' G D 3 8.053 11.396 -5.654 1.00 0.00 H +ATOM 453 HO5' G D 1 9.938 1.181 10.850 1.00 0.00 H +ATOM 454 O5' G D 1 9.298 1.794 11.226 1.00 0.00 O +ATOM 455 C5' G D 1 8.645 2.501 10.171 1.00 0.00 C +ATOM 456 H5' G D 1 8.412 1.931 9.300 1.00 0.00 H +ATOM 457 H5'' G D 1 9.264 3.279 9.674 1.00 0.00 H +ATOM 458 C4' G D 1 7.449 3.186 10.700 1.00 0.00 C +ATOM 459 H4' G D 1 7.123 3.783 9.872 1.00 0.00 H +ATOM 460 O4' G D 1 6.356 2.243 10.962 1.00 0.00 O +ATOM 461 C1' G D 1 5.499 2.882 11.893 1.00 0.00 C +ATOM 462 H1' G D 1 4.997 3.813 11.481 1.00 0.00 H +ATOM 463 N9 G D 1 4.563 1.867 12.465 1.00 0.00 N +ATOM 464 C8 G D 1 4.246 1.719 13.827 1.00 0.00 C +ATOM 465 H8 G D 1 4.623 2.456 14.550 1.00 0.00 H +ATOM 466 N7 G D 1 3.444 0.683 14.134 1.00 0.00 N +ATOM 467 C5 G D 1 3.170 0.187 12.838 1.00 0.00 C +ATOM 468 C6 G D 1 2.314 -0.893 12.463 1.00 0.00 C +ATOM 469 O6 G D 1 1.609 -1.558 13.178 1.00 0.00 O +ATOM 470 N1 G D 1 2.232 -1.071 11.078 1.00 0.00 N +ATOM 471 H1 G D 1 1.562 -1.769 10.783 1.00 0.00 H +ATOM 472 C2 G D 1 2.970 -0.405 10.195 1.00 0.00 C +ATOM 473 N2 G D 1 2.979 -0.876 8.975 1.00 0.00 N +ATOM 474 H21 G D 1 2.336 -1.661 8.817 1.00 0.00 H +ATOM 475 H22 G D 1 3.713 -0.617 8.421 1.00 0.00 H +ATOM 476 N3 G D 1 3.816 0.666 10.510 1.00 0.00 N +ATOM 477 C4 G D 1 3.811 0.906 11.822 1.00 0.00 C +ATOM 478 C3' G D 1 7.542 4.130 11.928 1.00 0.00 C +ATOM 479 H3' G D 1 8.518 4.132 12.425 1.00 0.00 H +ATOM 480 C2' G D 1 6.576 3.340 12.843 1.00 0.00 C +ATOM 481 H2' G D 1 7.113 2.472 13.142 1.00 0.00 H +ATOM 482 O2' G D 1 6.233 3.931 14.062 1.00 0.00 O +ATOM 483 HO2' G D 1 5.505 4.480 14.000 1.00 0.00 H +ATOM 484 O3' G D 1 7.056 5.466 11.781 1.00 0.00 O +ATOM 485 P G D 2 8.081 6.614 11.321 1.00 0.00 P +ATOM 486 OP1 G D 2 9.397 6.036 11.027 1.00 0.00 O +ATOM 487 OP2 G D 2 7.923 7.755 12.273 1.00 0.00 O +ATOM 488 O5' G D 2 7.445 7.048 9.853 1.00 0.00 O +ATOM 489 C5' G D 2 7.857 6.672 8.553 1.00 0.00 C +ATOM 490 H5' G D 2 7.709 5.593 8.486 1.00 0.00 H +ATOM 491 H5'' G D 2 8.857 6.833 8.377 1.00 0.00 H +ATOM 492 C4' G D 2 7.102 7.120 7.339 1.00 0.00 C +ATOM 493 H4' G D 2 7.767 6.960 6.458 1.00 0.00 H +ATOM 494 O4' G D 2 5.811 6.421 7.160 1.00 0.00 O +ATOM 495 C1' G D 2 4.832 7.318 6.654 1.00 0.00 C +ATOM 496 H1' G D 2 5.128 7.432 5.592 1.00 0.00 H +ATOM 497 N9 G D 2 3.443 6.848 6.773 1.00 0.00 N +ATOM 498 C8 G D 2 2.506 7.187 7.722 1.00 0.00 C +ATOM 499 H8 G D 2 2.622 8.059 8.354 1.00 0.00 H +ATOM 500 N7 G D 2 1.379 6.585 7.690 1.00 0.00 N +ATOM 501 C5 G D 2 1.583 5.593 6.743 1.00 0.00 C +ATOM 502 C6 G D 2 0.737 4.525 6.255 1.00 0.00 C +ATOM 503 O6 G D 2 -0.444 4.280 6.475 1.00 0.00 O +ATOM 504 N1 G D 2 1.296 3.787 5.257 1.00 0.00 N +ATOM 505 H1 G D 2 0.614 3.334 4.701 1.00 0.00 H +ATOM 506 C2 G D 2 2.494 4.008 4.733 1.00 0.00 C +ATOM 507 N2 G D 2 2.739 3.401 3.614 1.00 0.00 N +ATOM 508 H21 G D 2 2.047 2.834 3.123 1.00 0.00 H +ATOM 509 H22 G D 2 3.568 3.630 3.090 1.00 0.00 H +ATOM 510 N3 G D 2 3.378 4.939 5.160 1.00 0.00 N +ATOM 511 C4 G D 2 2.866 5.710 6.202 1.00 0.00 C +ATOM 512 C3' G D 2 6.710 8.615 7.439 1.00 0.00 C +ATOM 513 H3' G D 2 7.096 9.228 8.237 1.00 0.00 H +ATOM 514 C2' G D 2 5.165 8.560 7.590 1.00 0.00 C +ATOM 515 H2' G D 2 4.913 8.325 8.649 1.00 0.00 H +ATOM 516 O2' G D 2 4.446 9.757 7.295 1.00 0.00 O +ATOM 517 HO2' G D 2 3.613 9.697 7.697 1.00 0.00 H +ATOM 518 O3' G D 2 7.046 9.344 6.214 1.00 0.00 O +ATOM 519 P G D 3 8.550 9.869 5.845 1.00 0.00 P +ATOM 520 OP1 G D 3 9.456 9.836 7.011 1.00 0.00 O +ATOM 521 OP2 G D 3 8.475 11.091 4.976 1.00 0.00 O +ATOM 522 O5' G D 3 9.013 8.609 4.859 1.00 0.00 O +ATOM 523 C5' G D 3 8.316 8.269 3.626 1.00 0.00 C +ATOM 524 H5' G D 3 8.201 9.156 2.975 1.00 0.00 H +ATOM 525 H5'' G D 3 7.321 7.874 3.855 1.00 0.00 H +ATOM 526 C4' G D 3 9.000 7.095 2.853 1.00 0.00 C +ATOM 527 H4' G D 3 10.047 7.154 3.053 1.00 0.00 H +ATOM 528 O4' G D 3 8.466 5.774 3.141 1.00 0.00 O +ATOM 529 C1' G D 3 8.361 5.054 1.908 1.00 0.00 C +ATOM 530 H1' G D 3 8.837 4.108 2.090 1.00 0.00 H +ATOM 531 N9 G D 3 6.889 4.782 1.549 1.00 0.00 N +ATOM 532 C8 G D 3 5.787 5.222 2.092 1.00 0.00 C +ATOM 533 H8 G D 3 5.704 5.762 2.995 1.00 0.00 H +ATOM 534 N7 G D 3 4.654 4.876 1.530 1.00 0.00 N +ATOM 535 C5 G D 3 5.039 4.101 0.469 1.00 0.00 C +ATOM 536 C6 G D 3 4.348 3.495 -0.565 1.00 0.00 C +ATOM 537 O6 G D 3 3.159 3.612 -0.928 1.00 0.00 O +ATOM 538 N1 G D 3 5.094 2.814 -1.488 1.00 0.00 N +ATOM 539 H1 G D 3 4.598 2.498 -2.324 1.00 0.00 H +ATOM 540 C2 G D 3 6.449 2.640 -1.345 1.00 0.00 C +ATOM 541 N2 G D 3 6.974 1.958 -2.286 1.00 0.00 N +ATOM 542 H21 G D 3 6.329 1.720 -3.096 1.00 0.00 H +ATOM 543 H22 G D 3 7.910 1.631 -2.251 1.00 0.00 H +ATOM 544 N3 G D 3 7.163 3.259 -0.402 1.00 0.00 N +ATOM 545 C4 G D 3 6.421 3.984 0.502 1.00 0.00 C +ATOM 546 C3' G D 3 8.774 7.296 1.338 1.00 0.00 C +ATOM 547 H3' G D 3 7.710 7.438 1.219 1.00 0.00 H +ATOM 548 C2' G D 3 9.106 5.854 0.818 1.00 0.00 C +ATOM 549 H2' G D 3 8.625 5.588 -0.138 1.00 0.00 H +ATOM 550 O2' G D 3 10.509 5.525 0.787 1.00 0.00 O +ATOM 551 HO2' G D 3 10.995 5.883 1.498 1.00 0.00 H +ATOM 552 O3' G D 3 9.554 8.341 0.778 1.00 0.00 O +ATOM 553 HO3' G D 3 9.218 8.596 -0.077 1.00 0.00 H TER 554 G D 3 -ATOM 555 HO5' U E 1 4.558 -12.502 -1.353 1.00 0.00 H -ATOM 556 O5' U E 1 4.941 -12.605 -0.463 1.00 0.00 O -ATOM 557 C5' U E 1 5.667 -11.448 -0.127 1.00 0.00 C -ATOM 558 H5' U E 1 4.999 -10.617 -0.187 1.00 0.00 H -ATOM 559 H5'' U E 1 6.416 -11.251 -0.856 1.00 0.00 H -ATOM 560 C4' U E 1 6.331 -11.513 1.308 1.00 0.00 C -ATOM 561 H4' U E 1 7.249 -10.928 1.254 1.00 0.00 H -ATOM 562 O4' U E 1 5.472 -10.912 2.292 1.00 0.00 O -ATOM 563 C1' U E 1 4.487 -11.793 2.748 1.00 0.00 C -ATOM 564 H1' U E 1 4.301 -11.562 3.749 1.00 0.00 H -ATOM 565 N1 U E 1 3.208 -11.620 1.956 1.00 0.00 N -ATOM 566 C6 U E 1 3.000 -10.375 1.357 1.00 0.00 C -ATOM 567 H6 U E 1 3.783 -9.533 1.461 1.00 0.00 H -ATOM 568 C5 U E 1 1.944 -10.193 0.529 1.00 0.00 C -ATOM 569 H5 U E 1 1.781 -9.209 0.189 1.00 0.00 H -ATOM 570 C4 U E 1 0.960 -11.200 0.294 1.00 0.00 C -ATOM 571 O4 U E 1 0.048 -11.176 -0.485 1.00 0.00 O -ATOM 572 N3 U E 1 1.081 -12.307 1.099 1.00 0.00 N -ATOM 573 H3 U E 1 0.296 -12.915 1.249 1.00 0.00 H -ATOM 574 C2 U E 1 2.193 -12.615 1.883 1.00 0.00 C -ATOM 575 O2 U E 1 2.139 -13.624 2.571 1.00 0.00 O -ATOM 576 C3' U E 1 6.574 -12.893 1.894 1.00 0.00 C -ATOM 577 H3' U E 1 6.606 -13.620 1.110 1.00 0.00 H -ATOM 578 C2' U E 1 5.212 -13.135 2.633 1.00 0.00 C -ATOM 579 H2' U E 1 4.625 -13.764 2.010 1.00 0.00 H -ATOM 580 O2' U E 1 5.329 -13.611 3.991 1.00 0.00 O -ATOM 581 HO2' U E 1 4.607 -13.103 4.371 1.00 0.00 H -ATOM 582 O3' U E 1 7.730 -13.117 2.692 1.00 0.00 O -ATOM 583 P U E 2 9.183 -13.467 1.982 1.00 0.00 P -ATOM 584 OP1 U E 2 9.055 -14.741 1.197 1.00 0.00 O -ATOM 585 OP2 U E 2 10.213 -13.377 3.062 1.00 0.00 O -ATOM 586 O5' U E 2 9.413 -12.280 0.974 1.00 0.00 O -ATOM 587 C5' U E 2 10.138 -11.028 1.351 1.00 0.00 C -ATOM 588 H5' U E 2 11.163 -11.264 1.415 1.00 0.00 H -ATOM 589 H5'' U E 2 9.794 -10.705 2.357 1.00 0.00 H -ATOM 590 C4' U E 2 9.901 -9.978 0.256 1.00 0.00 C -ATOM 591 H4' U E 2 9.663 -10.383 -0.738 1.00 0.00 H -ATOM 592 O4' U E 2 8.825 -9.072 0.679 1.00 0.00 O -ATOM 593 C1' U E 2 8.930 -7.916 -0.146 1.00 0.00 C -ATOM 594 H1' U E 2 8.247 -8.075 -1.018 1.00 0.00 H -ATOM 595 N1 U E 2 8.344 -6.799 0.705 1.00 0.00 N -ATOM 596 C6 U E 2 6.997 -6.368 0.479 1.00 0.00 C -ATOM 597 H6 U E 2 6.460 -6.769 -0.400 1.00 0.00 H -ATOM 598 C5 U E 2 6.342 -5.493 1.319 1.00 0.00 C -ATOM 599 H5 U E 2 5.349 -5.135 1.125 1.00 0.00 H -ATOM 600 C4 U E 2 7.071 -4.899 2.405 1.00 0.00 C -ATOM 601 O4 U E 2 6.688 -4.117 3.271 1.00 0.00 O -ATOM 602 N3 U E 2 8.402 -5.296 2.567 1.00 0.00 N -ATOM 603 H3 U E 2 8.961 -4.865 3.287 1.00 0.00 H -ATOM 604 C2 U E 2 9.056 -6.293 1.843 1.00 0.00 C -ATOM 605 O2 U E 2 10.132 -6.690 2.140 1.00 0.00 O -ATOM 606 C3' U E 2 11.114 -9.065 0.005 1.00 0.00 C -ATOM 607 H3' U E 2 11.633 -8.829 0.972 1.00 0.00 H -ATOM 608 C2' U E 2 10.334 -7.879 -0.673 1.00 0.00 C -ATOM 609 H2' U E 2 10.737 -6.872 -0.460 1.00 0.00 H -ATOM 610 O2' U E 2 10.126 -8.008 -2.044 1.00 0.00 O -ATOM 611 HO2' U E 2 9.312 -7.636 -2.353 1.00 0.00 H -ATOM 612 O3' U E 2 12.119 -9.688 -0.838 1.00 0.00 O -ATOM 613 P U E 3 13.624 -9.056 -1.068 1.00 0.00 P -ATOM 614 OP1 U E 3 14.291 -9.448 -2.331 1.00 0.00 O -ATOM 615 OP2 U E 3 14.315 -9.273 0.227 1.00 0.00 O -ATOM 616 O5' U E 3 13.400 -7.479 -1.131 1.00 0.00 O -ATOM 617 C5' U E 3 12.892 -6.918 -2.270 1.00 0.00 C -ATOM 618 H5' U E 3 12.091 -6.216 -1.934 1.00 0.00 H -ATOM 619 H5'' U E 3 12.462 -7.637 -2.972 1.00 0.00 H -ATOM 620 C4' U E 3 13.869 -6.160 -3.121 1.00 0.00 C -ATOM 621 H4' U E 3 14.577 -6.894 -3.508 1.00 0.00 H -ATOM 622 O4' U E 3 13.252 -5.387 -4.167 1.00 0.00 O -ATOM 623 C1' U E 3 13.031 -4.071 -3.680 1.00 0.00 C -ATOM 624 H1' U E 3 13.646 -3.411 -4.285 1.00 0.00 H -ATOM 625 N1 U E 3 11.642 -3.590 -3.934 1.00 0.00 N -ATOM 626 C6 U E 3 10.609 -3.740 -3.087 1.00 0.00 C -ATOM 627 H6 U E 3 10.779 -4.398 -2.239 1.00 0.00 H -ATOM 628 C5 U E 3 9.464 -3.049 -3.190 1.00 0.00 C -ATOM 629 H5 U E 3 8.730 -3.196 -2.406 1.00 0.00 H -ATOM 630 C4 U E 3 9.236 -2.124 -4.369 1.00 0.00 C -ATOM 631 O4 U E 3 8.279 -1.330 -4.435 1.00 0.00 O -ATOM 632 N3 U E 3 10.235 -2.152 -5.308 1.00 0.00 N -ATOM 633 H3 U E 3 10.073 -1.599 -6.081 1.00 0.00 H -ATOM 634 C2 U E 3 11.452 -2.834 -5.120 1.00 0.00 C -ATOM 635 O2 U E 3 12.256 -2.756 -6.005 1.00 0.00 O -ATOM 636 C3' U E 3 14.689 -5.118 -2.390 1.00 0.00 C -ATOM 637 H3' U E 3 15.073 -5.479 -1.389 1.00 0.00 H -ATOM 638 C2' U E 3 13.642 -4.027 -2.272 1.00 0.00 C -ATOM 639 H2' U E 3 12.935 -4.402 -1.491 1.00 0.00 H -ATOM 640 O2' U E 3 14.235 -2.785 -1.882 1.00 0.00 O -ATOM 641 HO2' U E 3 14.753 -2.891 -1.162 1.00 0.00 H -ATOM 642 O3' U E 3 15.864 -4.819 -3.142 1.00 0.00 O -ATOM 643 HO3' U E 3 16.178 -5.605 -3.448 1.00 0.00 H +ATOM 555 HO5' U E 1 5.626 -13.930 -2.112 1.00 0.00 H +ATOM 556 O5' U E 1 6.051 -14.369 -2.897 1.00 0.00 O +ATOM 557 C5' U E 1 6.492 -13.201 -3.628 1.00 0.00 C +ATOM 558 H5' U E 1 5.617 -12.575 -3.833 1.00 0.00 H +ATOM 559 H5'' U E 1 6.972 -13.470 -4.589 1.00 0.00 H +ATOM 560 C4' U E 1 7.523 -12.333 -2.871 1.00 0.00 C +ATOM 561 H4' U E 1 7.919 -11.676 -3.592 1.00 0.00 H +ATOM 562 O4' U E 1 6.939 -11.454 -1.904 1.00 0.00 O +ATOM 563 C1' U E 1 7.799 -11.467 -0.771 1.00 0.00 C +ATOM 564 H1' U E 1 8.762 -10.964 -0.978 1.00 0.00 H +ATOM 565 N1 U E 1 7.273 -10.733 0.377 1.00 0.00 N +ATOM 566 C6 U E 1 7.480 -9.366 0.432 1.00 0.00 C +ATOM 567 H6 U E 1 8.020 -8.879 -0.379 1.00 0.00 H +ATOM 568 C5 U E 1 6.818 -8.606 1.341 1.00 0.00 C +ATOM 569 H5 U E 1 6.798 -7.521 1.303 1.00 0.00 H +ATOM 570 C4 U E 1 6.043 -9.225 2.407 1.00 0.00 C +ATOM 571 O4 U E 1 5.510 -8.653 3.368 1.00 0.00 O +ATOM 572 N3 U E 1 5.997 -10.544 2.366 1.00 0.00 N +ATOM 573 H3 U E 1 5.409 -11.002 3.013 1.00 0.00 H +ATOM 574 C2 U E 1 6.443 -11.318 1.332 1.00 0.00 C +ATOM 575 O2 U E 1 6.120 -12.541 1.407 1.00 0.00 O +ATOM 576 C3' U E 1 8.659 -13.128 -2.125 1.00 0.00 C +ATOM 577 H3' U E 1 8.600 -14.247 -2.394 1.00 0.00 H +ATOM 578 C2' U E 1 8.245 -12.886 -0.658 1.00 0.00 C +ATOM 579 H2' U E 1 7.469 -13.549 -0.408 1.00 0.00 H +ATOM 580 O2' U E 1 9.340 -12.936 0.298 1.00 0.00 O +ATOM 581 HO2' U E 1 8.926 -12.879 1.173 1.00 0.00 H +ATOM 582 O3' U E 1 9.942 -12.598 -2.440 1.00 0.00 O +ATOM 583 P U E 2 10.642 -12.734 -3.822 1.00 0.00 P +ATOM 584 OP1 U E 2 9.697 -13.496 -4.633 1.00 0.00 O +ATOM 585 OP2 U E 2 12.038 -13.255 -3.567 1.00 0.00 O +ATOM 586 O5' U E 2 10.604 -11.228 -4.344 1.00 0.00 O +ATOM 587 C5' U E 2 11.231 -10.215 -3.556 1.00 0.00 C +ATOM 588 H5' U E 2 12.324 -10.235 -3.651 1.00 0.00 H +ATOM 589 H5'' U E 2 10.930 -10.294 -2.479 1.00 0.00 H +ATOM 590 C4' U E 2 10.805 -8.797 -3.985 1.00 0.00 C +ATOM 591 H4' U E 2 10.786 -8.613 -5.059 1.00 0.00 H +ATOM 592 O4' U E 2 9.488 -8.403 -3.580 1.00 0.00 O +ATOM 593 C1' U E 2 9.514 -6.956 -3.668 1.00 0.00 C +ATOM 594 H1' U E 2 8.998 -6.679 -4.551 1.00 0.00 H +ATOM 595 N1 U E 2 8.826 -6.403 -2.427 1.00 0.00 N +ATOM 596 C6 U E 2 7.750 -5.560 -2.511 1.00 0.00 C +ATOM 597 H6 U E 2 7.314 -5.441 -3.461 1.00 0.00 H +ATOM 598 C5 U E 2 7.310 -4.812 -1.470 1.00 0.00 C +ATOM 599 H5 U E 2 6.486 -4.088 -1.632 1.00 0.00 H +ATOM 600 C4 U E 2 7.873 -4.967 -0.172 1.00 0.00 C +ATOM 601 O4 U E 2 7.563 -4.365 0.898 1.00 0.00 O +ATOM 602 N3 U E 2 8.695 -6.044 -0.099 1.00 0.00 N +ATOM 603 H3 U E 2 9.142 -6.117 0.784 1.00 0.00 H +ATOM 604 C2 U E 2 9.345 -6.653 -1.122 1.00 0.00 C +ATOM 605 O2 U E 2 10.298 -7.411 -0.851 1.00 0.00 O +ATOM 606 C3' U E 2 11.845 -7.721 -3.520 1.00 0.00 C +ATOM 607 H3' U E 2 12.051 -7.735 -2.438 1.00 0.00 H +ATOM 608 C2' U E 2 10.990 -6.464 -3.802 1.00 0.00 C +ATOM 609 H2' U E 2 11.265 -5.634 -3.195 1.00 0.00 H +ATOM 610 O2' U E 2 11.103 -6.026 -5.118 1.00 0.00 O +ATOM 611 HO2' U E 2 10.690 -5.173 -5.170 1.00 0.00 H +ATOM 612 O3' U E 2 13.036 -7.699 -4.359 1.00 0.00 O +ATOM 613 P U E 3 14.540 -7.406 -3.768 1.00 0.00 P +ATOM 614 OP1 U E 3 15.498 -7.176 -4.868 1.00 0.00 O +ATOM 615 OP2 U E 3 14.839 -8.429 -2.743 1.00 0.00 O +ATOM 616 O5' U E 3 14.287 -6.066 -2.971 1.00 0.00 O +ATOM 617 C5' U E 3 13.909 -4.850 -3.603 1.00 0.00 C +ATOM 618 H5' U E 3 13.170 -4.310 -3.006 1.00 0.00 H +ATOM 619 H5'' U E 3 13.437 -5.164 -4.530 1.00 0.00 H +ATOM 620 C4' U E 3 15.072 -3.900 -3.899 1.00 0.00 C +ATOM 621 H4' U E 3 15.664 -4.330 -4.696 1.00 0.00 H +ATOM 622 O4' U E 3 14.567 -2.640 -4.349 1.00 0.00 O +ATOM 623 C1' U E 3 14.624 -1.689 -3.293 1.00 0.00 C +ATOM 624 H1' U E 3 15.372 -0.972 -3.595 1.00 0.00 H +ATOM 625 N1 U E 3 13.275 -1.049 -3.035 1.00 0.00 N +ATOM 626 C6 U E 3 12.071 -1.730 -2.875 1.00 0.00 C +ATOM 627 H6 U E 3 12.083 -2.807 -3.040 1.00 0.00 H +ATOM 628 C5 U E 3 10.945 -1.054 -2.581 1.00 0.00 C +ATOM 629 H5 U E 3 10.061 -1.584 -2.608 1.00 0.00 H +ATOM 630 C4 U E 3 10.880 0.371 -2.482 1.00 0.00 C +ATOM 631 O4 U E 3 9.901 1.018 -2.335 1.00 0.00 O +ATOM 632 N3 U E 3 12.075 0.981 -2.646 1.00 0.00 N +ATOM 633 H3 U E 3 12.082 1.951 -2.466 1.00 0.00 H +ATOM 634 C2 U E 3 13.260 0.363 -3.003 1.00 0.00 C +ATOM 635 O2 U E 3 14.196 1.125 -3.151 1.00 0.00 O +ATOM 636 C3' U E 3 16.025 -3.550 -2.744 1.00 0.00 C +ATOM 637 H3' U E 3 15.993 -4.430 -2.004 1.00 0.00 H +ATOM 638 C2' U E 3 15.225 -2.388 -2.078 1.00 0.00 C +ATOM 639 H2' U E 3 14.351 -2.706 -1.489 1.00 0.00 H +ATOM 640 O2' U E 3 16.041 -1.529 -1.313 1.00 0.00 O +ATOM 641 HO2' U E 3 16.001 -1.809 -0.352 1.00 0.00 H +ATOM 642 O3' U E 3 17.369 -3.191 -3.148 1.00 0.00 O +ATOM 643 HO3' U E 3 17.903 -3.992 -3.359 1.00 0.00 H TER 644 U E 3 ENDMDL MODEL 5 -ATOM 1 HO5' A A 1 -16.958 -10.855 -1.454 1.00 0.00 H -ATOM 2 O5' A A 1 -17.571 -10.217 -1.848 1.00 0.00 O -ATOM 3 C5' A A 1 -16.777 -9.064 -2.385 1.00 0.00 C -ATOM 4 H5' A A 1 -16.622 -9.049 -3.495 1.00 0.00 H -ATOM 5 H5'' A A 1 -15.723 -9.027 -2.056 1.00 0.00 H -ATOM 6 C4' A A 1 -17.273 -7.607 -2.032 1.00 0.00 C -ATOM 7 H4' A A 1 -18.366 -7.483 -2.138 1.00 0.00 H -ATOM 8 O4' A A 1 -16.941 -7.368 -0.650 1.00 0.00 O -ATOM 9 C1' A A 1 -16.309 -6.061 -0.556 1.00 0.00 C -ATOM 10 H1' A A 1 -16.746 -5.529 0.300 1.00 0.00 H -ATOM 11 N9 A A 1 -14.834 -6.166 -0.348 1.00 0.00 N -ATOM 12 C8 A A 1 -14.009 -7.014 -1.043 1.00 0.00 C -ATOM 13 H8 A A 1 -14.324 -7.459 -1.975 1.00 0.00 H -ATOM 14 N7 A A 1 -12.732 -6.953 -0.729 1.00 0.00 N -ATOM 15 C5 A A 1 -12.735 -5.992 0.348 1.00 0.00 C -ATOM 16 C6 A A 1 -11.712 -5.408 1.119 1.00 0.00 C -ATOM 17 N6 A A 1 -10.458 -5.632 1.069 1.00 0.00 N -ATOM 18 H61 A A 1 -9.761 -5.096 1.528 1.00 0.00 H -ATOM 19 H62 A A 1 -10.159 -5.801 0.098 1.00 0.00 H -ATOM 20 N1 A A 1 -12.034 -4.762 2.217 1.00 0.00 N -ATOM 21 C2 A A 1 -13.291 -4.351 2.344 1.00 0.00 C -ATOM 22 H2 A A 1 -13.490 -3.724 3.194 1.00 0.00 H -ATOM 23 N3 A A 1 -14.356 -4.657 1.573 1.00 0.00 N -ATOM 24 C4 A A 1 -14.001 -5.529 0.573 1.00 0.00 C -ATOM 25 C3' A A 1 -16.714 -6.448 -2.841 1.00 0.00 C -ATOM 26 H3' A A 1 -15.605 -6.624 -3.059 1.00 0.00 H -ATOM 27 C2' A A 1 -16.707 -5.299 -1.819 1.00 0.00 C -ATOM 28 H2' A A 1 -15.883 -4.605 -2.084 1.00 0.00 H -ATOM 29 O2' A A 1 -17.985 -4.673 -1.471 1.00 0.00 O -ATOM 30 HO2' A A 1 -17.856 -4.253 -0.610 1.00 0.00 H -ATOM 31 O3' A A 1 -17.325 -6.004 -4.001 1.00 0.00 O -ATOM 32 P A A 2 -17.349 -6.729 -5.453 1.00 0.00 P -ATOM 33 OP1 A A 2 -18.026 -5.859 -6.442 1.00 0.00 O -ATOM 34 OP2 A A 2 -17.877 -8.122 -5.154 1.00 0.00 O -ATOM 35 O5' A A 2 -15.750 -6.922 -5.896 1.00 0.00 O -ATOM 36 C5' A A 2 -14.797 -5.908 -5.735 1.00 0.00 C -ATOM 37 H5' A A 2 -13.856 -6.411 -5.511 1.00 0.00 H -ATOM 38 H5'' A A 2 -15.080 -5.381 -4.810 1.00 0.00 H -ATOM 39 C4' A A 2 -14.639 -4.993 -6.943 1.00 0.00 C -ATOM 40 H4' A A 2 -15.400 -5.292 -7.691 1.00 0.00 H -ATOM 41 O4' A A 2 -14.965 -3.626 -6.699 1.00 0.00 O -ATOM 42 C1' A A 2 -13.995 -2.792 -7.337 1.00 0.00 C -ATOM 43 H1' A A 2 -14.448 -1.952 -7.899 1.00 0.00 H -ATOM 44 N9 A A 2 -13.283 -2.119 -6.184 1.00 0.00 N -ATOM 45 C8 A A 2 -13.369 -2.314 -4.806 1.00 0.00 C -ATOM 46 H8 A A 2 -14.098 -3.035 -4.463 1.00 0.00 H -ATOM 47 N7 A A 2 -12.675 -1.387 -4.153 1.00 0.00 N -ATOM 48 C5 A A 2 -11.971 -0.697 -5.169 1.00 0.00 C -ATOM 49 C6 A A 2 -11.024 0.334 -5.113 1.00 0.00 C -ATOM 50 N6 A A 2 -10.604 0.910 -4.012 1.00 0.00 N -ATOM 51 H61 A A 2 -9.820 1.594 -4.007 1.00 0.00 H -ATOM 52 H62 A A 2 -10.562 0.334 -3.158 1.00 0.00 H -ATOM 53 N1 A A 2 -10.544 0.872 -6.258 1.00 0.00 N -ATOM 54 C2 A A 2 -10.917 0.340 -7.390 1.00 0.00 C -ATOM 55 H2 A A 2 -10.502 0.621 -8.319 1.00 0.00 H -ATOM 56 N3 A A 2 -11.862 -0.602 -7.597 1.00 0.00 N -ATOM 57 C4 A A 2 -12.349 -1.128 -6.420 1.00 0.00 C -ATOM 58 C3' A A 2 -13.256 -5.064 -7.644 1.00 0.00 C -ATOM 59 H3' A A 2 -12.499 -4.873 -6.831 1.00 0.00 H -ATOM 60 C2' A A 2 -13.234 -3.687 -8.415 1.00 0.00 C -ATOM 61 H2' A A 2 -12.196 -3.306 -8.581 1.00 0.00 H -ATOM 62 O2' A A 2 -14.173 -3.441 -9.469 1.00 0.00 O -ATOM 63 HO2' A A 2 -13.638 -3.118 -10.219 1.00 0.00 H -ATOM 64 O3' A A 2 -13.077 -6.273 -8.519 1.00 0.00 O -ATOM 65 P A A 3 -11.624 -6.718 -9.087 1.00 0.00 P -ATOM 66 OP1 A A 3 -10.995 -5.650 -9.919 1.00 0.00 O -ATOM 67 OP2 A A 3 -11.957 -8.016 -9.701 1.00 0.00 O -ATOM 68 O5' A A 3 -10.648 -7.020 -7.839 1.00 0.00 O -ATOM 69 C5' A A 3 -9.863 -6.081 -7.173 1.00 0.00 C -ATOM 70 H5' A A 3 -10.562 -5.314 -6.873 1.00 0.00 H -ATOM 71 H5'' A A 3 -9.135 -5.751 -7.925 1.00 0.00 H -ATOM 72 C4' A A 3 -9.109 -6.615 -5.947 1.00 0.00 C -ATOM 73 H4' A A 3 -9.368 -7.672 -5.805 1.00 0.00 H -ATOM 74 O4' A A 3 -7.664 -6.497 -6.001 1.00 0.00 O -ATOM 75 C1' A A 3 -7.139 -6.815 -4.684 1.00 0.00 C -ATOM 76 H1' A A 3 -6.682 -7.819 -4.597 1.00 0.00 H -ATOM 77 N9 A A 3 -6.028 -5.932 -4.232 1.00 0.00 N -ATOM 78 C8 A A 3 -6.088 -4.524 -4.155 1.00 0.00 C -ATOM 79 H8 A A 3 -6.865 -3.931 -4.607 1.00 0.00 H -ATOM 80 N7 A A 3 -4.985 -4.023 -3.680 1.00 0.00 N -ATOM 81 C5 A A 3 -4.268 -5.149 -3.202 1.00 0.00 C -ATOM 82 C6 A A 3 -3.011 -5.256 -2.506 1.00 0.00 C -ATOM 83 N6 A A 3 -2.207 -4.337 -2.056 1.00 0.00 N -ATOM 84 H61 A A 3 -1.400 -4.747 -1.567 1.00 0.00 H -ATOM 85 H62 A A 3 -2.440 -3.294 -2.058 1.00 0.00 H -ATOM 86 N1 A A 3 -2.520 -6.486 -2.148 1.00 0.00 N -ATOM 87 C2 A A 3 -3.215 -7.525 -2.583 1.00 0.00 C -ATOM 88 H2 A A 3 -2.775 -8.444 -2.150 1.00 0.00 H -ATOM 89 N3 A A 3 -4.315 -7.534 -3.347 1.00 0.00 N -ATOM 90 C4 A A 3 -4.849 -6.278 -3.569 1.00 0.00 C -ATOM 91 C3' A A 3 -9.316 -5.948 -4.628 1.00 0.00 C -ATOM 92 H3' A A 3 -8.846 -4.927 -4.808 1.00 0.00 H -ATOM 93 C2' A A 3 -8.367 -6.780 -3.757 1.00 0.00 C -ATOM 94 H2' A A 3 -8.151 -6.251 -2.765 1.00 0.00 H -ATOM 95 O2' A A 3 -8.823 -8.142 -3.545 1.00 0.00 O -ATOM 96 HO2' A A 3 -9.786 -8.211 -3.612 1.00 0.00 H -ATOM 97 O3' A A 3 -10.622 -5.872 -4.082 1.00 0.00 O -ATOM 98 P C A 4 -10.837 -4.857 -2.875 1.00 0.00 P -ATOM 99 OP1 C A 4 -10.122 -5.299 -1.679 1.00 0.00 O -ATOM 100 OP2 C A 4 -12.285 -4.660 -2.848 1.00 0.00 O -ATOM 101 O5' C A 4 -10.178 -3.501 -3.465 1.00 0.00 O -ATOM 102 C5' C A 4 -9.279 -2.653 -2.814 1.00 0.00 C -ATOM 103 H5' C A 4 -9.009 -1.984 -3.606 1.00 0.00 H -ATOM 104 H5'' C A 4 -8.392 -3.168 -2.443 1.00 0.00 H -ATOM 105 C4' C A 4 -9.950 -1.941 -1.625 1.00 0.00 C -ATOM 106 H4' C A 4 -10.882 -1.503 -1.990 1.00 0.00 H -ATOM 107 O4' C A 4 -10.270 -2.732 -0.454 1.00 0.00 O -ATOM 108 C1' C A 4 -10.175 -1.883 0.662 1.00 0.00 C -ATOM 109 H1' C A 4 -11.200 -1.728 1.034 1.00 0.00 H -ATOM 110 N1 C A 4 -9.306 -2.270 1.849 1.00 0.00 N -ATOM 111 C6 C A 4 -7.981 -2.534 1.538 1.00 0.00 C -ATOM 112 H6 C A 4 -7.629 -2.732 0.512 1.00 0.00 H -ATOM 113 C5 C A 4 -7.069 -2.612 2.564 1.00 0.00 C -ATOM 114 H5 C A 4 -6.071 -2.950 2.359 1.00 0.00 H -ATOM 115 C4 C A 4 -7.580 -2.319 3.906 1.00 0.00 C -ATOM 116 N4 C A 4 -6.801 -2.361 4.943 1.00 0.00 N -ATOM 117 H41 C A 4 -7.275 -2.161 5.806 1.00 0.00 H -ATOM 118 H42 C A 4 -5.752 -2.282 4.876 1.00 0.00 H -ATOM 119 N3 C A 4 -8.807 -1.977 4.208 1.00 0.00 N -ATOM 120 C2 C A 4 -9.705 -1.973 3.164 1.00 0.00 C -ATOM 121 O2 C A 4 -10.825 -1.407 3.382 1.00 0.00 O -ATOM 122 C3' C A 4 -8.990 -0.942 -1.141 1.00 0.00 C -ATOM 123 H3' C A 4 -8.104 -1.504 -0.863 1.00 0.00 H -ATOM 124 C2' C A 4 -9.786 -0.510 0.120 1.00 0.00 C -ATOM 125 H2' C A 4 -9.048 -0.115 0.860 1.00 0.00 H -ATOM 126 O2' C A 4 -10.924 0.292 -0.125 1.00 0.00 O -ATOM 127 HO2' C A 4 -11.622 -0.327 -0.490 1.00 0.00 H -ATOM 128 O3' C A 4 -8.891 0.054 -2.175 1.00 0.00 O -ATOM 129 P G A 5 -7.780 1.138 -2.249 1.00 0.00 P -ATOM 130 OP1 G A 5 -7.878 1.739 -0.903 1.00 0.00 O -ATOM 131 OP2 G A 5 -8.111 1.971 -3.424 1.00 0.00 O -ATOM 132 O5' G A 5 -6.383 0.407 -2.422 1.00 0.00 O -ATOM 133 C5' G A 5 -5.447 0.236 -1.363 1.00 0.00 C -ATOM 134 H5' G A 5 -5.934 -0.180 -0.426 1.00 0.00 H -ATOM 135 H5'' G A 5 -4.983 1.202 -1.242 1.00 0.00 H -ATOM 136 C4' G A 5 -4.479 -0.837 -1.854 1.00 0.00 C -ATOM 137 H4' G A 5 -5.000 -1.852 -1.868 1.00 0.00 H -ATOM 138 O4' G A 5 -3.988 -0.522 -3.175 1.00 0.00 O -ATOM 139 C1' G A 5 -2.720 0.057 -3.067 1.00 0.00 C -ATOM 140 H1' G A 5 -2.089 -0.173 -3.945 1.00 0.00 H -ATOM 141 N9 G A 5 -2.896 1.530 -3.107 1.00 0.00 N -ATOM 142 C8 G A 5 -3.482 2.202 -4.078 1.00 0.00 C -ATOM 143 H8 G A 5 -3.922 1.669 -4.835 1.00 0.00 H -ATOM 144 N7 G A 5 -3.487 3.487 -4.013 1.00 0.00 N -ATOM 145 C5 G A 5 -2.979 3.669 -2.750 1.00 0.00 C -ATOM 146 C6 G A 5 -2.707 4.932 -2.034 1.00 0.00 C -ATOM 147 O6 G A 5 -2.942 6.089 -2.251 1.00 0.00 O -ATOM 148 N1 G A 5 -2.077 4.757 -0.842 1.00 0.00 N -ATOM 149 H1 G A 5 -2.097 5.577 -0.182 1.00 0.00 H -ATOM 150 C2 G A 5 -1.689 3.548 -0.380 1.00 0.00 C -ATOM 151 N2 G A 5 -1.092 3.443 0.779 1.00 0.00 N -ATOM 152 H21 G A 5 -1.121 4.216 1.389 1.00 0.00 H -ATOM 153 H22 G A 5 -1.087 2.498 1.133 1.00 0.00 H -ATOM 154 N3 G A 5 -1.889 2.422 -0.996 1.00 0.00 N -ATOM 155 C4 G A 5 -2.564 2.551 -2.195 1.00 0.00 C -ATOM 156 C3' G A 5 -3.281 -0.929 -0.883 1.00 0.00 C -ATOM 157 H3' G A 5 -3.248 -0.066 -0.213 1.00 0.00 H -ATOM 158 C2' G A 5 -2.103 -0.621 -1.833 1.00 0.00 C -ATOM 159 H2' G A 5 -1.370 0.055 -1.435 1.00 0.00 H -ATOM 160 O2' G A 5 -1.498 -1.766 -2.482 1.00 0.00 O -ATOM 161 HO2' G A 5 -1.305 -1.446 -3.355 1.00 0.00 H -ATOM 162 O3' G A 5 -3.117 -2.133 -0.160 1.00 0.00 O -ATOM 163 P U A 6 -2.882 -2.264 1.409 1.00 0.00 P -ATOM 164 OP1 U A 6 -3.532 -1.076 2.056 1.00 0.00 O -ATOM 165 OP2 U A 6 -1.427 -2.395 1.680 1.00 0.00 O -ATOM 166 O5' U A 6 -3.612 -3.668 1.842 1.00 0.00 O -ATOM 167 C5' U A 6 -3.499 -4.107 3.195 1.00 0.00 C -ATOM 168 H5' U A 6 -4.130 -3.593 3.887 1.00 0.00 H -ATOM 169 H5'' U A 6 -2.414 -4.048 3.399 1.00 0.00 H -ATOM 170 C4' U A 6 -3.819 -5.649 3.354 1.00 0.00 C -ATOM 171 H4' U A 6 -4.920 -5.755 3.445 1.00 0.00 H -ATOM 172 O4' U A 6 -3.431 -6.257 2.140 1.00 0.00 O -ATOM 173 C1' U A 6 -2.486 -7.265 2.422 1.00 0.00 C -ATOM 174 H1' U A 6 -2.509 -8.120 1.717 1.00 0.00 H -ATOM 175 N1 U A 6 -1.106 -6.710 2.360 1.00 0.00 N -ATOM 176 C6 U A 6 -0.877 -5.684 1.435 1.00 0.00 C -ATOM 177 H6 U A 6 -1.689 -5.107 1.001 1.00 0.00 H -ATOM 178 C5 U A 6 0.387 -5.329 1.058 1.00 0.00 C -ATOM 179 H5 U A 6 0.520 -4.533 0.372 1.00 0.00 H -ATOM 180 C4 U A 6 1.518 -6.010 1.611 1.00 0.00 C -ATOM 181 O4 U A 6 2.729 -5.864 1.315 1.00 0.00 O -ATOM 182 N3 U A 6 1.222 -7.168 2.271 1.00 0.00 N -ATOM 183 H3 U A 6 2.008 -7.684 2.689 1.00 0.00 H -ATOM 184 C2 U A 6 -0.012 -7.613 2.584 1.00 0.00 C -ATOM 185 O2 U A 6 -0.077 -8.818 2.943 1.00 0.00 O -ATOM 186 C3' U A 6 -3.181 -6.376 4.548 1.00 0.00 C -ATOM 187 H3' U A 6 -2.284 -5.853 4.768 1.00 0.00 H -ATOM 188 C2' U A 6 -2.840 -7.703 3.807 1.00 0.00 C -ATOM 189 H2' U A 6 -1.980 -8.247 4.320 1.00 0.00 H -ATOM 190 O2' U A 6 -3.876 -8.650 3.625 1.00 0.00 O -ATOM 191 HO2' U A 6 -4.227 -8.884 4.516 1.00 0.00 H -ATOM 192 O3' U A 6 -4.003 -6.337 5.774 1.00 0.00 O -ATOM 193 P A A 7 -3.479 -7.023 7.096 1.00 0.00 P -ATOM 194 OP1 A A 7 -2.132 -7.559 6.907 1.00 0.00 O -ATOM 195 OP2 A A 7 -4.525 -7.913 7.648 1.00 0.00 O -ATOM 196 O5' A A 7 -3.295 -5.801 8.106 1.00 0.00 O -ATOM 197 C5' A A 7 -4.352 -5.212 8.895 1.00 0.00 C -ATOM 198 H5' A A 7 -4.867 -6.066 9.459 1.00 0.00 H -ATOM 199 H5'' A A 7 -4.912 -4.632 8.163 1.00 0.00 H -ATOM 200 C4' A A 7 -3.904 -4.221 10.023 1.00 0.00 C -ATOM 201 H4' A A 7 -3.330 -4.918 10.667 1.00 0.00 H -ATOM 202 O4' A A 7 -3.133 -3.142 9.498 1.00 0.00 O -ATOM 203 C1' A A 7 -4.095 -2.011 9.345 1.00 0.00 C -ATOM 204 H1' A A 7 -3.621 -1.202 9.917 1.00 0.00 H -ATOM 205 N9 A A 7 -4.095 -1.653 7.865 1.00 0.00 N -ATOM 206 C8 A A 7 -3.785 -2.492 6.791 1.00 0.00 C -ATOM 207 H8 A A 7 -3.457 -3.533 6.753 1.00 0.00 H -ATOM 208 N7 A A 7 -3.936 -1.891 5.679 1.00 0.00 N -ATOM 209 C5 A A 7 -4.160 -0.577 6.011 1.00 0.00 C -ATOM 210 C6 A A 7 -4.419 0.603 5.303 1.00 0.00 C -ATOM 211 N6 A A 7 -4.360 0.731 4.003 1.00 0.00 N -ATOM 212 H61 A A 7 -4.620 1.562 3.636 1.00 0.00 H -ATOM 213 H62 A A 7 -3.925 0.047 3.403 1.00 0.00 H -ATOM 214 N1 A A 7 -4.790 1.730 5.859 1.00 0.00 N -ATOM 215 C2 A A 7 -4.810 1.726 7.191 1.00 0.00 C -ATOM 216 H2 A A 7 -5.027 2.681 7.614 1.00 0.00 H -ATOM 217 N3 A A 7 -4.577 0.769 8.035 1.00 0.00 N -ATOM 218 C4 A A 7 -4.267 -0.381 7.369 1.00 0.00 C -ATOM 219 C3' A A 7 -4.997 -3.505 10.912 1.00 0.00 C -ATOM 220 H3' A A 7 -5.774 -4.277 11.039 1.00 0.00 H -ATOM 221 C2' A A 7 -5.469 -2.456 9.918 1.00 0.00 C -ATOM 222 H2' A A 7 -6.099 -3.010 9.199 1.00 0.00 H -ATOM 223 O2' A A 7 -6.300 -1.408 10.458 1.00 0.00 O -ATOM 224 HO2' A A 7 -6.939 -1.966 11.008 1.00 0.00 H -ATOM 225 O3' A A 7 -4.692 -2.991 12.204 1.00 0.00 O -ATOM 226 P A A 8 -4.108 -3.829 13.455 1.00 0.00 P -ATOM 227 OP1 A A 8 -4.724 -5.203 13.565 1.00 0.00 O -ATOM 228 OP2 A A 8 -4.134 -2.875 14.625 1.00 0.00 O -ATOM 229 O5' A A 8 -2.622 -4.032 12.918 1.00 0.00 O -ATOM 230 C5' A A 8 -1.794 -2.871 12.712 1.00 0.00 C -ATOM 231 H5' A A 8 -1.649 -2.296 13.648 1.00 0.00 H -ATOM 232 H5'' A A 8 -2.301 -2.237 12.007 1.00 0.00 H -ATOM 233 C4' A A 8 -0.394 -3.191 12.180 1.00 0.00 C -ATOM 234 H4' A A 8 0.053 -3.924 12.702 1.00 0.00 H -ATOM 235 O4' A A 8 -0.538 -3.638 10.839 1.00 0.00 O -ATOM 236 C1' A A 8 0.473 -3.127 10.120 1.00 0.00 C -ATOM 237 H1' A A 8 1.078 -3.967 9.735 1.00 0.00 H -ATOM 238 N9 A A 8 0.079 -2.396 8.865 1.00 0.00 N -ATOM 239 C8 A A 8 -0.703 -1.256 8.708 1.00 0.00 C -ATOM 240 H8 A A 8 -1.050 -0.605 9.490 1.00 0.00 H -ATOM 241 N7 A A 8 -0.900 -0.940 7.441 1.00 0.00 N -ATOM 242 C5 A A 8 -0.415 -2.060 6.763 1.00 0.00 C -ATOM 243 C6 A A 8 -0.296 -2.483 5.410 1.00 0.00 C -ATOM 244 N6 A A 8 -0.901 -1.835 4.416 1.00 0.00 N -ATOM 245 H61 A A 8 -0.922 -2.241 3.510 1.00 0.00 H -ATOM 246 H62 A A 8 -1.468 -1.091 4.693 1.00 0.00 H -ATOM 247 N1 A A 8 0.555 -3.459 5.044 1.00 0.00 N -ATOM 248 C2 A A 8 1.111 -4.128 6.019 1.00 0.00 C -ATOM 249 H2 A A 8 1.668 -4.999 5.745 1.00 0.00 H -ATOM 250 N3 A A 8 1.050 -3.941 7.335 1.00 0.00 N -ATOM 251 C4 A A 8 0.344 -2.830 7.614 1.00 0.00 C -ATOM 252 C3' A A 8 0.437 -1.921 12.154 1.00 0.00 C -ATOM 253 H3' A A 8 -0.008 -1.062 11.727 1.00 0.00 H -ATOM 254 C2' A A 8 1.395 -2.390 11.056 1.00 0.00 C -ATOM 255 H2' A A 8 1.844 -1.487 10.558 1.00 0.00 H -ATOM 256 O2' A A 8 2.347 -3.324 11.552 1.00 0.00 O -ATOM 257 HO2' A A 8 2.854 -3.717 10.833 1.00 0.00 H -ATOM 258 O3' A A 8 0.934 -1.642 13.515 1.00 0.00 O -ATOM 259 HO3' A A 8 0.179 -1.375 13.986 1.00 0.00 H +ATOM 1 HO5' A A 1 -7.280 -11.871 -11.422 1.00 0.00 H +ATOM 2 O5' A A 1 -7.566 -12.305 -10.638 1.00 0.00 O +ATOM 3 C5' A A 1 -8.086 -11.284 -9.818 1.00 0.00 C +ATOM 4 H5' A A 1 -9.088 -10.883 -10.108 1.00 0.00 H +ATOM 5 H5'' A A 1 -7.467 -10.451 -9.860 1.00 0.00 H +ATOM 6 C4' A A 1 -8.103 -11.687 -8.360 1.00 0.00 C +ATOM 7 H4' A A 1 -8.635 -12.682 -8.308 1.00 0.00 H +ATOM 8 O4' A A 1 -6.861 -11.821 -7.710 1.00 0.00 O +ATOM 9 C1' A A 1 -6.880 -11.197 -6.448 1.00 0.00 C +ATOM 10 H1' A A 1 -6.431 -11.890 -5.641 1.00 0.00 H +ATOM 11 N9 A A 1 -5.970 -9.999 -6.476 1.00 0.00 N +ATOM 12 C8 A A 1 -5.846 -9.056 -7.405 1.00 0.00 C +ATOM 13 H8 A A 1 -6.347 -9.065 -8.378 1.00 0.00 H +ATOM 14 N7 A A 1 -4.957 -8.158 -7.178 1.00 0.00 N +ATOM 15 C5 A A 1 -4.450 -8.496 -5.923 1.00 0.00 C +ATOM 16 C6 A A 1 -3.586 -7.903 -4.958 1.00 0.00 C +ATOM 17 N6 A A 1 -2.914 -6.757 -5.025 1.00 0.00 N +ATOM 18 H61 A A 1 -2.471 -6.488 -4.137 1.00 0.00 H +ATOM 19 H62 A A 1 -3.078 -6.074 -5.752 1.00 0.00 H +ATOM 20 N1 A A 1 -3.263 -8.458 -3.801 1.00 0.00 N +ATOM 21 C2 A A 1 -3.806 -9.593 -3.595 1.00 0.00 C +ATOM 22 H2 A A 1 -3.485 -10.098 -2.698 1.00 0.00 H +ATOM 23 N3 A A 1 -4.670 -10.313 -4.303 1.00 0.00 N +ATOM 24 C4 A A 1 -5.019 -9.666 -5.469 1.00 0.00 C +ATOM 25 C3' A A 1 -9.036 -10.806 -7.463 1.00 0.00 C +ATOM 26 H3' A A 1 -8.984 -9.763 -7.678 1.00 0.00 H +ATOM 27 C2' A A 1 -8.312 -10.939 -6.070 1.00 0.00 C +ATOM 28 H2' A A 1 -8.374 -10.080 -5.400 1.00 0.00 H +ATOM 29 O2' A A 1 -8.769 -12.081 -5.320 1.00 0.00 O +ATOM 30 HO2' A A 1 -8.492 -11.931 -4.365 1.00 0.00 H +ATOM 31 O3' A A 1 -10.407 -11.352 -7.331 1.00 0.00 O +ATOM 32 P A A 2 -11.669 -10.926 -8.211 1.00 0.00 P +ATOM 33 OP1 A A 2 -12.918 -11.336 -7.579 1.00 0.00 O +ATOM 34 OP2 A A 2 -11.370 -11.400 -9.591 1.00 0.00 O +ATOM 35 O5' A A 2 -11.568 -9.295 -8.327 1.00 0.00 O +ATOM 36 C5' A A 2 -11.697 -8.360 -7.169 1.00 0.00 C +ATOM 37 H5' A A 2 -10.981 -8.590 -6.401 1.00 0.00 H +ATOM 38 H5'' A A 2 -12.711 -8.567 -6.764 1.00 0.00 H +ATOM 39 C4' A A 2 -11.715 -6.916 -7.619 1.00 0.00 C +ATOM 40 H4' A A 2 -12.193 -6.875 -8.637 1.00 0.00 H +ATOM 41 O4' A A 2 -12.555 -6.082 -6.827 1.00 0.00 O +ATOM 42 C1' A A 2 -12.013 -4.771 -6.924 1.00 0.00 C +ATOM 43 H1' A A 2 -12.734 -4.148 -7.321 1.00 0.00 H +ATOM 44 N9 A A 2 -11.692 -4.109 -5.565 1.00 0.00 N +ATOM 45 C8 A A 2 -12.400 -4.237 -4.461 1.00 0.00 C +ATOM 46 H8 A A 2 -13.082 -4.977 -4.305 1.00 0.00 H +ATOM 47 N7 A A 2 -12.303 -3.193 -3.632 1.00 0.00 N +ATOM 48 C5 A A 2 -11.201 -2.545 -4.100 1.00 0.00 C +ATOM 49 C6 A A 2 -10.381 -1.437 -3.698 1.00 0.00 C +ATOM 50 N6 A A 2 -10.567 -0.813 -2.565 1.00 0.00 N +ATOM 51 H61 A A 2 -9.771 -0.223 -2.170 1.00 0.00 H +ATOM 52 H62 A A 2 -11.268 -1.245 -1.920 1.00 0.00 H +ATOM 53 N1 A A 2 -9.368 -0.931 -4.443 1.00 0.00 N +ATOM 54 C2 A A 2 -9.304 -1.467 -5.636 1.00 0.00 C +ATOM 55 H2 A A 2 -8.527 -1.037 -6.264 1.00 0.00 H +ATOM 56 N3 A A 2 -9.937 -2.491 -6.194 1.00 0.00 N +ATOM 57 C4 A A 2 -10.881 -2.974 -5.322 1.00 0.00 C +ATOM 58 C3' A A 2 -10.417 -6.166 -7.617 1.00 0.00 C +ATOM 59 H3' A A 2 -10.023 -6.212 -6.578 1.00 0.00 H +ATOM 60 C2' A A 2 -10.913 -4.782 -8.016 1.00 0.00 C +ATOM 61 H2' A A 2 -10.133 -3.950 -7.913 1.00 0.00 H +ATOM 62 O2' A A 2 -11.630 -4.604 -9.257 1.00 0.00 O +ATOM 63 HO2' A A 2 -10.974 -4.558 -9.965 1.00 0.00 H +ATOM 64 O3' A A 2 -9.403 -6.768 -8.442 1.00 0.00 O +ATOM 65 P A A 3 -7.886 -6.202 -8.351 1.00 0.00 P +ATOM 66 OP1 A A 3 -7.846 -4.731 -8.558 1.00 0.00 O +ATOM 67 OP2 A A 3 -7.152 -7.123 -9.245 1.00 0.00 O +ATOM 68 O5' A A 3 -7.386 -6.526 -6.867 1.00 0.00 O +ATOM 69 C5' A A 3 -7.552 -5.603 -5.719 1.00 0.00 C +ATOM 70 H5' A A 3 -8.562 -5.251 -5.684 1.00 0.00 H +ATOM 71 H5'' A A 3 -6.987 -4.745 -5.887 1.00 0.00 H +ATOM 72 C4' A A 3 -7.189 -6.274 -4.406 1.00 0.00 C +ATOM 73 H4' A A 3 -7.226 -7.396 -4.490 1.00 0.00 H +ATOM 74 O4' A A 3 -5.901 -5.927 -4.058 1.00 0.00 O +ATOM 75 C1' A A 3 -5.728 -6.091 -2.681 1.00 0.00 C +ATOM 76 H1' A A 3 -5.091 -6.979 -2.531 1.00 0.00 H +ATOM 77 N9 A A 3 -5.009 -4.944 -2.067 1.00 0.00 N +ATOM 78 C8 A A 3 -3.842 -5.082 -1.379 1.00 0.00 C +ATOM 79 H8 A A 3 -3.385 -6.043 -1.219 1.00 0.00 H +ATOM 80 N7 A A 3 -3.422 -3.982 -0.799 1.00 0.00 N +ATOM 81 C5 A A 3 -4.370 -3.043 -1.182 1.00 0.00 C +ATOM 82 C6 A A 3 -4.504 -1.666 -0.902 1.00 0.00 C +ATOM 83 N6 A A 3 -3.845 -0.990 -0.031 1.00 0.00 N +ATOM 84 H61 A A 3 -4.016 0.009 0.053 1.00 0.00 H +ATOM 85 H62 A A 3 -3.071 -1.450 0.454 1.00 0.00 H +ATOM 86 N1 A A 3 -5.513 -0.972 -1.457 1.00 0.00 N +ATOM 87 C2 A A 3 -6.315 -1.662 -2.278 1.00 0.00 C +ATOM 88 H2 A A 3 -7.115 -1.017 -2.721 1.00 0.00 H +ATOM 89 N3 A A 3 -6.248 -2.879 -2.673 1.00 0.00 N +ATOM 90 C4 A A 3 -5.260 -3.592 -2.031 1.00 0.00 C +ATOM 91 C3' A A 3 -7.980 -5.866 -3.112 1.00 0.00 C +ATOM 92 H3' A A 3 -7.957 -4.804 -3.006 1.00 0.00 H +ATOM 93 C2' A A 3 -7.109 -6.467 -2.028 1.00 0.00 C +ATOM 94 H2' A A 3 -7.186 -6.042 -1.057 1.00 0.00 H +ATOM 95 O2' A A 3 -7.035 -7.842 -1.861 1.00 0.00 O +ATOM 96 HO2' A A 3 -7.677 -8.139 -1.172 1.00 0.00 H +ATOM 97 O3' A A 3 -9.385 -6.269 -3.193 1.00 0.00 O +ATOM 98 P C A 4 -10.465 -6.105 -2.043 1.00 0.00 P +ATOM 99 OP1 C A 4 -10.015 -6.837 -0.802 1.00 0.00 O +ATOM 100 OP2 C A 4 -11.776 -6.487 -2.677 1.00 0.00 O +ATOM 101 O5' C A 4 -10.362 -4.556 -1.666 1.00 0.00 O +ATOM 102 C5' C A 4 -9.463 -3.888 -0.717 1.00 0.00 C +ATOM 103 H5' C A 4 -9.373 -2.828 -1.004 1.00 0.00 H +ATOM 104 H5'' C A 4 -8.463 -4.315 -0.776 1.00 0.00 H +ATOM 105 C4' C A 4 -9.931 -3.973 0.761 1.00 0.00 C +ATOM 106 H4' C A 4 -10.727 -4.627 0.775 1.00 0.00 H +ATOM 107 O4' C A 4 -8.899 -4.609 1.495 1.00 0.00 O +ATOM 108 C1' C A 4 -8.748 -3.971 2.716 1.00 0.00 C +ATOM 109 H1' C A 4 -9.277 -4.554 3.459 1.00 0.00 H +ATOM 110 N1 C A 4 -7.295 -3.961 3.169 1.00 0.00 N +ATOM 111 C6 C A 4 -6.397 -3.243 2.451 1.00 0.00 C +ATOM 112 H6 C A 4 -6.655 -2.708 1.561 1.00 0.00 H +ATOM 113 C5 C A 4 -5.120 -3.102 2.912 1.00 0.00 C +ATOM 114 H5 C A 4 -4.390 -2.538 2.378 1.00 0.00 H +ATOM 115 C4 C A 4 -4.788 -3.712 4.160 1.00 0.00 C +ATOM 116 N4 C A 4 -3.589 -3.612 4.616 1.00 0.00 N +ATOM 117 H41 C A 4 -3.399 -3.989 5.546 1.00 0.00 H +ATOM 118 H42 C A 4 -2.957 -2.992 4.200 1.00 0.00 H +ATOM 119 N3 C A 4 -5.673 -4.365 4.891 1.00 0.00 N +ATOM 120 C2 C A 4 -6.947 -4.511 4.450 1.00 0.00 C +ATOM 121 O2 C A 4 -7.768 -5.181 5.081 1.00 0.00 O +ATOM 122 C3' C A 4 -10.291 -2.656 1.456 1.00 0.00 C +ATOM 123 H3' C A 4 -9.969 -1.844 0.809 1.00 0.00 H +ATOM 124 C2' C A 4 -9.293 -2.534 2.706 1.00 0.00 C +ATOM 125 H2' C A 4 -8.508 -1.891 2.339 1.00 0.00 H +ATOM 126 O2' C A 4 -9.676 -2.248 4.053 1.00 0.00 O +ATOM 127 HO2' C A 4 -8.896 -2.312 4.612 1.00 0.00 H +ATOM 128 O3' C A 4 -11.710 -2.599 1.668 1.00 0.00 O +ATOM 129 P G A 5 -12.739 -1.495 1.025 1.00 0.00 P +ATOM 130 OP1 G A 5 -14.123 -2.027 1.244 1.00 0.00 O +ATOM 131 OP2 G A 5 -12.363 -1.151 -0.331 1.00 0.00 O +ATOM 132 O5' G A 5 -12.748 -0.146 1.908 1.00 0.00 O +ATOM 133 C5' G A 5 -11.632 0.611 2.386 1.00 0.00 C +ATOM 134 H5' G A 5 -10.959 -0.048 2.944 1.00 0.00 H +ATOM 135 H5'' G A 5 -11.925 1.435 2.999 1.00 0.00 H +ATOM 136 C4' G A 5 -10.795 1.236 1.287 1.00 0.00 C +ATOM 137 H4' G A 5 -11.258 1.254 0.336 1.00 0.00 H +ATOM 138 O4' G A 5 -9.500 0.599 1.300 1.00 0.00 O +ATOM 139 C1' G A 5 -8.599 1.107 2.308 1.00 0.00 C +ATOM 140 H1' G A 5 -8.612 0.530 3.246 1.00 0.00 H +ATOM 141 N9 G A 5 -7.212 1.175 1.866 1.00 0.00 N +ATOM 142 C8 G A 5 -6.094 0.558 2.444 1.00 0.00 C +ATOM 143 H8 G A 5 -6.153 -0.044 3.281 1.00 0.00 H +ATOM 144 N7 G A 5 -4.983 0.977 1.887 1.00 0.00 N +ATOM 145 C5 G A 5 -5.351 1.767 0.757 1.00 0.00 C +ATOM 146 C6 G A 5 -4.665 2.571 -0.264 1.00 0.00 C +ATOM 147 O6 G A 5 -3.480 2.664 -0.534 1.00 0.00 O +ATOM 148 N1 G A 5 -5.511 3.347 -1.044 1.00 0.00 N +ATOM 149 H1 G A 5 -5.123 3.746 -1.870 1.00 0.00 H +ATOM 150 C2 G A 5 -6.861 3.273 -0.957 1.00 0.00 C +ATOM 151 N2 G A 5 -7.522 3.879 -1.910 1.00 0.00 N +ATOM 152 H21 G A 5 -8.503 3.861 -1.568 1.00 0.00 H +ATOM 153 H22 G A 5 -7.148 4.701 -2.416 1.00 0.00 H +ATOM 154 N3 G A 5 -7.536 2.551 -0.102 1.00 0.00 N +ATOM 155 C4 G A 5 -6.768 1.831 0.779 1.00 0.00 C +ATOM 156 C3' G A 5 -10.271 2.720 1.587 1.00 0.00 C +ATOM 157 H3' G A 5 -9.870 3.035 0.638 1.00 0.00 H +ATOM 158 C2' G A 5 -9.186 2.539 2.666 1.00 0.00 C +ATOM 159 H2' G A 5 -8.542 3.318 2.537 1.00 0.00 H +ATOM 160 O2' G A 5 -9.600 2.520 4.021 1.00 0.00 O +ATOM 161 HO2' G A 5 -9.122 1.877 4.509 1.00 0.00 H +ATOM 162 O3' G A 5 -11.212 3.827 1.968 1.00 0.00 O +ATOM 163 P U A 6 -10.845 5.377 1.610 1.00 0.00 P +ATOM 164 OP1 U A 6 -11.973 6.304 1.878 1.00 0.00 O +ATOM 165 OP2 U A 6 -10.182 5.468 0.268 1.00 0.00 O +ATOM 166 O5' U A 6 -9.770 5.681 2.758 1.00 0.00 O +ATOM 167 C5' U A 6 -8.992 6.849 2.689 1.00 0.00 C +ATOM 168 H5' U A 6 -9.526 7.803 2.650 1.00 0.00 H +ATOM 169 H5'' U A 6 -8.354 6.915 1.850 1.00 0.00 H +ATOM 170 C4' U A 6 -8.157 6.946 3.928 1.00 0.00 C +ATOM 171 H4' U A 6 -8.718 6.663 4.811 1.00 0.00 H +ATOM 172 O4' U A 6 -7.015 6.098 3.666 1.00 0.00 O +ATOM 173 C1' U A 6 -6.138 6.297 4.736 1.00 0.00 C +ATOM 174 H1' U A 6 -6.390 5.665 5.610 1.00 0.00 H +ATOM 175 N1 U A 6 -4.780 5.842 4.322 1.00 0.00 N +ATOM 176 C6 U A 6 -4.751 4.906 3.258 1.00 0.00 C +ATOM 177 H6 U A 6 -5.618 4.666 2.714 1.00 0.00 H +ATOM 178 C5 U A 6 -3.560 4.296 2.912 1.00 0.00 C +ATOM 179 H5 U A 6 -3.497 3.534 2.108 1.00 0.00 H +ATOM 180 C4 U A 6 -2.327 4.554 3.630 1.00 0.00 C +ATOM 181 O4 U A 6 -1.282 4.025 3.385 1.00 0.00 O +ATOM 182 N3 U A 6 -2.504 5.303 4.774 1.00 0.00 N +ATOM 183 H3 U A 6 -1.657 5.330 5.409 1.00 0.00 H +ATOM 184 C2 U A 6 -3.666 5.960 5.144 1.00 0.00 C +ATOM 185 O2 U A 6 -3.601 6.667 6.121 1.00 0.00 O +ATOM 186 C3' U A 6 -7.359 8.219 4.184 1.00 0.00 C +ATOM 187 H3' U A 6 -6.840 8.584 3.299 1.00 0.00 H +ATOM 188 C2' U A 6 -6.297 7.698 5.157 1.00 0.00 C +ATOM 189 H2' U A 6 -5.481 8.379 5.094 1.00 0.00 H +ATOM 190 O2' U A 6 -6.990 7.594 6.495 1.00 0.00 O +ATOM 191 HO2' U A 6 -6.698 6.797 6.883 1.00 0.00 H +ATOM 192 O3' U A 6 -8.131 9.315 4.652 1.00 0.00 O +ATOM 193 P A A 7 -7.764 10.892 4.660 1.00 0.00 P +ATOM 194 OP1 A A 7 -6.426 11.122 5.224 1.00 0.00 O +ATOM 195 OP2 A A 7 -8.934 11.594 5.237 1.00 0.00 O +ATOM 196 O5' A A 7 -7.743 11.524 3.153 1.00 0.00 O +ATOM 197 C5' A A 7 -6.630 11.268 2.219 1.00 0.00 C +ATOM 198 H5' A A 7 -7.104 11.191 1.207 1.00 0.00 H +ATOM 199 H5'' A A 7 -6.209 10.298 2.492 1.00 0.00 H +ATOM 200 C4' A A 7 -5.659 12.410 2.321 1.00 0.00 C +ATOM 201 H4' A A 7 -6.113 13.266 2.857 1.00 0.00 H +ATOM 202 O4' A A 7 -4.585 11.939 3.084 1.00 0.00 O +ATOM 203 C1' A A 7 -3.423 11.793 2.218 1.00 0.00 C +ATOM 204 H1' A A 7 -2.580 12.074 2.865 1.00 0.00 H +ATOM 205 N9 A A 7 -3.344 10.346 1.907 1.00 0.00 N +ATOM 206 C8 A A 7 -3.319 9.359 2.828 1.00 0.00 C +ATOM 207 H8 A A 7 -3.435 9.515 3.854 1.00 0.00 H +ATOM 208 N7 A A 7 -2.952 8.198 2.448 1.00 0.00 N +ATOM 209 C5 A A 7 -2.801 8.284 1.117 1.00 0.00 C +ATOM 210 C6 A A 7 -2.497 7.376 0.053 1.00 0.00 C +ATOM 211 N6 A A 7 -2.344 6.052 0.173 1.00 0.00 N +ATOM 212 H61 A A 7 -1.975 5.708 -0.664 1.00 0.00 H +ATOM 213 H62 A A 7 -2.329 5.672 1.088 1.00 0.00 H +ATOM 214 N1 A A 7 -2.372 7.860 -1.187 1.00 0.00 N +ATOM 215 C2 A A 7 -2.373 9.168 -1.391 1.00 0.00 C +ATOM 216 H2 A A 7 -2.273 9.472 -2.416 1.00 0.00 H +ATOM 217 N3 A A 7 -2.680 10.056 -0.494 1.00 0.00 N +ATOM 218 C4 A A 7 -2.926 9.604 0.743 1.00 0.00 C +ATOM 219 C3' A A 7 -5.088 12.925 0.959 1.00 0.00 C +ATOM 220 H3' A A 7 -5.390 12.312 0.097 1.00 0.00 H +ATOM 221 C2' A A 7 -3.534 12.835 1.063 1.00 0.00 C +ATOM 222 H2' A A 7 -3.108 12.340 0.119 1.00 0.00 H +ATOM 223 O2' A A 7 -2.859 13.980 1.343 1.00 0.00 O +ATOM 224 HO2' A A 7 -2.468 13.943 2.183 1.00 0.00 H +ATOM 225 O3' A A 7 -5.702 14.108 0.709 1.00 0.00 O +ATOM 226 P A A 8 -6.078 14.596 -0.764 1.00 0.00 P +ATOM 227 OP1 A A 8 -6.323 16.045 -0.729 1.00 0.00 O +ATOM 228 OP2 A A 8 -7.217 13.795 -1.183 1.00 0.00 O +ATOM 229 O5' A A 8 -4.849 14.483 -1.850 1.00 0.00 O +ATOM 230 C5' A A 8 -4.413 13.193 -2.328 1.00 0.00 C +ATOM 231 H5' A A 8 -3.405 13.040 -1.938 1.00 0.00 H +ATOM 232 H5'' A A 8 -5.100 12.487 -1.939 1.00 0.00 H +ATOM 233 C4' A A 8 -4.397 12.967 -3.920 1.00 0.00 C +ATOM 234 H4' A A 8 -3.539 13.448 -4.316 1.00 0.00 H +ATOM 235 O4' A A 8 -4.340 11.553 -4.123 1.00 0.00 O +ATOM 236 C1' A A 8 -5.657 11.027 -4.147 1.00 0.00 C +ATOM 237 H1' A A 8 -5.787 10.351 -4.982 1.00 0.00 H +ATOM 238 N9 A A 8 -5.882 10.163 -2.970 1.00 0.00 N +ATOM 239 C8 A A 8 -6.513 10.503 -1.780 1.00 0.00 C +ATOM 240 H8 A A 8 -7.000 11.430 -1.550 1.00 0.00 H +ATOM 241 N7 A A 8 -6.496 9.489 -0.935 1.00 0.00 N +ATOM 242 C5 A A 8 -5.796 8.485 -1.579 1.00 0.00 C +ATOM 243 C6 A A 8 -5.647 7.106 -1.305 1.00 0.00 C +ATOM 244 N6 A A 8 -6.068 6.489 -0.242 1.00 0.00 N +ATOM 245 H61 A A 8 -5.831 5.491 -0.104 1.00 0.00 H +ATOM 246 H62 A A 8 -6.538 7.040 0.469 1.00 0.00 H +ATOM 247 N1 A A 8 -5.171 6.225 -2.215 1.00 0.00 N +ATOM 248 C2 A A 8 -4.839 6.784 -3.406 1.00 0.00 C +ATOM 249 H2 A A 8 -4.502 6.127 -4.183 1.00 0.00 H +ATOM 250 N3 A A 8 -4.990 8.047 -3.818 1.00 0.00 N +ATOM 251 C4 A A 8 -5.450 8.859 -2.862 1.00 0.00 C +ATOM 252 C3' A A 8 -5.638 13.332 -4.714 1.00 0.00 C +ATOM 253 H3' A A 8 -5.985 14.238 -4.255 1.00 0.00 H +ATOM 254 C2' A A 8 -6.600 12.235 -4.299 1.00 0.00 C +ATOM 255 H2' A A 8 -7.024 12.473 -3.314 1.00 0.00 H +ATOM 256 O2' A A 8 -7.698 12.024 -5.195 1.00 0.00 O +ATOM 257 HO2' A A 8 -7.450 11.431 -5.964 1.00 0.00 H +ATOM 258 O3' A A 8 -5.460 13.572 -6.151 1.00 0.00 O +ATOM 259 HO3' A A 8 -5.762 12.767 -6.641 1.00 0.00 H TER 260 A A 8 -ATOM 261 HO5' A B 1 2.831 6.929 7.762 1.00 0.00 H -ATOM 262 O5' A B 1 3.053 6.689 6.845 1.00 0.00 O -ATOM 263 C5' A B 1 2.178 7.393 6.048 1.00 0.00 C -ATOM 264 H5' A B 1 2.197 7.023 5.035 1.00 0.00 H -ATOM 265 H5'' A B 1 2.539 8.399 6.007 1.00 0.00 H -ATOM 266 C4' A B 1 0.712 7.369 6.530 1.00 0.00 C -ATOM 267 H4' A B 1 0.105 8.180 6.067 1.00 0.00 H -ATOM 268 O4' A B 1 0.080 6.128 6.096 1.00 0.00 O -ATOM 269 C1' A B 1 0.016 5.229 7.158 1.00 0.00 C -ATOM 270 H1' A B 1 -1.024 4.958 7.298 1.00 0.00 H -ATOM 271 N9 A B 1 0.847 4.040 6.779 1.00 0.00 N -ATOM 272 C8 A B 1 2.101 3.616 7.154 1.00 0.00 C -ATOM 273 H8 A B 1 2.733 4.236 7.753 1.00 0.00 H -ATOM 274 N7 A B 1 2.537 2.518 6.591 1.00 0.00 N -ATOM 275 C5 A B 1 1.378 2.187 5.798 1.00 0.00 C -ATOM 276 C6 A B 1 0.975 1.131 4.963 1.00 0.00 C -ATOM 277 N6 A B 1 1.679 0.037 4.837 1.00 0.00 N -ATOM 278 H61 A B 1 1.192 -0.707 4.293 1.00 0.00 H -ATOM 279 H62 A B 1 2.362 -0.250 5.544 1.00 0.00 H -ATOM 280 N1 A B 1 -0.149 1.200 4.252 1.00 0.00 N -ATOM 281 C2 A B 1 -0.946 2.188 4.330 1.00 0.00 C -ATOM 282 H2 A B 1 -1.732 2.189 3.619 1.00 0.00 H -ATOM 283 N3 A B 1 -0.753 3.227 5.109 1.00 0.00 N -ATOM 284 C4 A B 1 0.426 3.114 5.904 1.00 0.00 C -ATOM 285 C3' A B 1 0.579 7.467 8.049 1.00 0.00 C -ATOM 286 H3' A B 1 1.523 7.878 8.413 1.00 0.00 H -ATOM 287 C2' A B 1 0.483 5.974 8.450 1.00 0.00 C -ATOM 288 H2' A B 1 1.510 5.666 8.655 1.00 0.00 H -ATOM 289 O2' A B 1 -0.285 5.672 9.606 1.00 0.00 O -ATOM 290 HO2' A B 1 -1.248 5.676 9.467 1.00 0.00 H -ATOM 291 O3' A B 1 -0.630 8.181 8.429 1.00 0.00 O -ATOM 292 P A B 2 -0.690 9.816 8.559 1.00 0.00 P -ATOM 293 OP1 A B 2 0.708 10.204 8.920 1.00 0.00 O -ATOM 294 OP2 A B 2 -1.895 10.161 9.372 1.00 0.00 O -ATOM 295 O5' A B 2 -0.948 10.368 7.071 1.00 0.00 O -ATOM 296 C5' A B 2 0.091 10.792 6.146 1.00 0.00 C -ATOM 297 H5' A B 2 1.017 10.211 6.112 1.00 0.00 H -ATOM 298 H5'' A B 2 0.418 11.834 6.472 1.00 0.00 H -ATOM 299 C4' A B 2 -0.559 11.072 4.752 1.00 0.00 C -ATOM 300 H4' A B 2 0.293 11.395 4.119 1.00 0.00 H -ATOM 301 O4' A B 2 -1.014 9.913 4.070 1.00 0.00 O -ATOM 302 C1' A B 2 -2.405 9.914 3.966 1.00 0.00 C -ATOM 303 H1' A B 2 -2.734 10.153 2.986 1.00 0.00 H -ATOM 304 N9 A B 2 -2.830 8.557 4.312 1.00 0.00 N -ATOM 305 C8 A B 2 -2.673 7.695 5.345 1.00 0.00 C -ATOM 306 H8 A B 2 -2.090 7.956 6.203 1.00 0.00 H -ATOM 307 N7 A B 2 -3.281 6.530 5.259 1.00 0.00 N -ATOM 308 C5 A B 2 -3.810 6.594 3.956 1.00 0.00 C -ATOM 309 C6 A B 2 -4.465 5.723 3.053 1.00 0.00 C -ATOM 310 N6 A B 2 -4.790 4.486 3.220 1.00 0.00 N -ATOM 311 H61 A B 2 -5.218 3.956 2.463 1.00 0.00 H -ATOM 312 H62 A B 2 -4.465 4.084 4.048 1.00 0.00 H -ATOM 313 N1 A B 2 -4.938 6.107 1.874 1.00 0.00 N -ATOM 314 C2 A B 2 -4.714 7.356 1.576 1.00 0.00 C -ATOM 315 H2 A B 2 -4.978 7.666 0.628 1.00 0.00 H -ATOM 316 N3 A B 2 -4.133 8.309 2.326 1.00 0.00 N -ATOM 317 C4 A B 2 -3.647 7.846 3.459 1.00 0.00 C -ATOM 318 C3' A B 2 -1.821 12.022 4.869 1.00 0.00 C -ATOM 319 H3' A B 2 -1.691 12.542 5.845 1.00 0.00 H -ATOM 320 C2' A B 2 -2.917 10.950 4.927 1.00 0.00 C -ATOM 321 H2' A B 2 -2.958 10.496 5.946 1.00 0.00 H -ATOM 322 O2' A B 2 -4.269 11.351 4.740 1.00 0.00 O -ATOM 323 HO2' A B 2 -4.279 12.165 4.218 1.00 0.00 H -ATOM 324 O3' A B 2 -2.060 12.894 3.752 1.00 0.00 O -ATOM 325 P A B 3 -0.866 13.807 3.112 1.00 0.00 P -ATOM 326 OP1 A B 3 0.190 13.955 4.114 1.00 0.00 O -ATOM 327 OP2 A B 3 -1.390 15.077 2.559 1.00 0.00 O -ATOM 328 O5' A B 3 -0.308 12.923 1.915 1.00 0.00 O -ATOM 329 C5' A B 3 -1.128 12.195 1.024 1.00 0.00 C -ATOM 330 H5' A B 3 -2.038 12.790 0.877 1.00 0.00 H -ATOM 331 H5'' A B 3 -1.417 11.287 1.502 1.00 0.00 H -ATOM 332 C4' A B 3 -0.387 11.927 -0.288 1.00 0.00 C -ATOM 333 H4' A B 3 0.076 12.809 -0.767 1.00 0.00 H -ATOM 334 O4' A B 3 0.515 10.873 0.046 1.00 0.00 O -ATOM 335 C1' A B 3 0.298 9.877 -0.907 1.00 0.00 C -ATOM 336 H1' A B 3 1.182 9.482 -1.343 1.00 0.00 H -ATOM 337 N9 A B 3 -0.168 8.758 -0.057 1.00 0.00 N -ATOM 338 C8 A B 3 -1.391 8.123 -0.173 1.00 0.00 C -ATOM 339 H8 A B 3 -2.126 8.261 -0.950 1.00 0.00 H -ATOM 340 N7 A B 3 -1.644 7.257 0.809 1.00 0.00 N -ATOM 341 C5 A B 3 -0.486 7.254 1.541 1.00 0.00 C -ATOM 342 C6 A B 3 -0.040 6.457 2.587 1.00 0.00 C -ATOM 343 N6 A B 3 -0.793 5.552 3.158 1.00 0.00 N -ATOM 344 H61 A B 3 -0.349 5.019 3.915 1.00 0.00 H -ATOM 345 H62 A B 3 -1.765 5.489 2.879 1.00 0.00 H -ATOM 346 N1 A B 3 1.248 6.451 2.998 1.00 0.00 N -ATOM 347 C2 A B 3 2.019 7.384 2.440 1.00 0.00 C -ATOM 348 H2 A B 3 3.108 7.391 2.705 1.00 0.00 H -ATOM 349 N3 A B 3 1.700 8.235 1.476 1.00 0.00 N -ATOM 350 C4 A B 3 0.443 8.160 1.045 1.00 0.00 C -ATOM 351 C3' A B 3 -1.429 11.382 -1.257 1.00 0.00 C -ATOM 352 H3' A B 3 -2.127 10.663 -0.814 1.00 0.00 H -ATOM 353 C2' A B 3 -0.563 10.382 -2.067 1.00 0.00 C -ATOM 354 H2' A B 3 -1.186 9.523 -2.439 1.00 0.00 H -ATOM 355 O2' A B 3 0.158 10.891 -3.157 1.00 0.00 O -ATOM 356 HO2' A B 3 0.750 10.217 -3.316 1.00 0.00 H -ATOM 357 O3' A B 3 -2.152 12.399 -1.998 1.00 0.00 O -ATOM 358 HO3' A B 3 -1.557 12.944 -2.522 1.00 0.00 H +ATOM 261 HO5' A B 1 0.258 -9.244 13.771 1.00 0.00 H +ATOM 262 O5' A B 1 1.075 -8.855 13.545 1.00 0.00 O +ATOM 263 C5' A B 1 0.886 -7.556 12.994 1.00 0.00 C +ATOM 264 H5' A B 1 1.824 -7.146 12.643 1.00 0.00 H +ATOM 265 H5'' A B 1 0.375 -6.824 13.679 1.00 0.00 H +ATOM 266 C4' A B 1 -0.125 -7.444 11.724 1.00 0.00 C +ATOM 267 H4' A B 1 -0.607 -6.477 11.840 1.00 0.00 H +ATOM 268 O4' A B 1 0.509 -7.376 10.438 1.00 0.00 O +ATOM 269 C1' A B 1 -0.435 -7.953 9.526 1.00 0.00 C +ATOM 270 H1' A B 1 -1.282 -7.245 9.579 1.00 0.00 H +ATOM 271 N9 A B 1 0.076 -7.970 8.177 1.00 0.00 N +ATOM 272 C8 A B 1 -0.407 -7.294 7.080 1.00 0.00 C +ATOM 273 H8 A B 1 -1.422 -6.809 7.050 1.00 0.00 H +ATOM 274 N7 A B 1 0.438 -7.077 6.120 1.00 0.00 N +ATOM 275 C5 A B 1 1.557 -7.835 6.562 1.00 0.00 C +ATOM 276 C6 A B 1 2.832 -8.062 6.019 1.00 0.00 C +ATOM 277 N6 A B 1 3.287 -7.550 4.897 1.00 0.00 N +ATOM 278 H61 A B 1 4.211 -7.756 4.668 1.00 0.00 H +ATOM 279 H62 A B 1 2.926 -6.681 4.462 1.00 0.00 H +ATOM 280 N1 A B 1 3.613 -8.987 6.623 1.00 0.00 N +ATOM 281 C2 A B 1 3.182 -9.570 7.760 1.00 0.00 C +ATOM 282 H2 A B 1 3.859 -10.332 8.234 1.00 0.00 H +ATOM 283 N3 A B 1 1.984 -9.439 8.335 1.00 0.00 N +ATOM 284 C4 A B 1 1.233 -8.504 7.740 1.00 0.00 C +ATOM 285 C3' A B 1 -1.292 -8.506 11.629 1.00 0.00 C +ATOM 286 H3' A B 1 -1.255 -9.185 12.478 1.00 0.00 H +ATOM 287 C2' A B 1 -0.824 -9.177 10.321 1.00 0.00 C +ATOM 288 H2' A B 1 0.035 -9.802 10.474 1.00 0.00 H +ATOM 289 O2' A B 1 -1.861 -9.987 9.748 1.00 0.00 O +ATOM 290 HO2' A B 1 -1.836 -9.739 8.809 1.00 0.00 H +ATOM 291 O3' A B 1 -2.639 -7.950 11.595 1.00 0.00 O +ATOM 292 P A B 2 -3.350 -7.061 12.772 1.00 0.00 P +ATOM 293 OP1 A B 2 -2.378 -6.846 13.842 1.00 0.00 O +ATOM 294 OP2 A B 2 -4.580 -7.764 13.270 1.00 0.00 O +ATOM 295 O5' A B 2 -3.876 -5.633 12.184 1.00 0.00 O +ATOM 296 C5' A B 2 -2.919 -4.654 11.582 1.00 0.00 C +ATOM 297 H5' A B 2 -1.836 -4.879 11.759 1.00 0.00 H +ATOM 298 H5'' A B 2 -2.910 -3.658 12.023 1.00 0.00 H +ATOM 299 C4' A B 2 -3.014 -4.533 10.061 1.00 0.00 C +ATOM 300 H4' A B 2 -3.168 -5.504 9.690 1.00 0.00 H +ATOM 301 O4' A B 2 -4.109 -3.678 9.688 1.00 0.00 O +ATOM 302 C1' A B 2 -3.859 -3.307 8.329 1.00 0.00 C +ATOM 303 H1' A B 2 -4.538 -3.893 7.735 1.00 0.00 H +ATOM 304 N9 A B 2 -4.112 -1.887 8.066 1.00 0.00 N +ATOM 305 C8 A B 2 -4.914 -1.479 7.030 1.00 0.00 C +ATOM 306 H8 A B 2 -5.586 -2.135 6.531 1.00 0.00 H +ATOM 307 N7 A B 2 -4.640 -0.192 6.708 1.00 0.00 N +ATOM 308 C5 A B 2 -3.677 0.201 7.605 1.00 0.00 C +ATOM 309 C6 A B 2 -2.888 1.340 7.823 1.00 0.00 C +ATOM 310 N6 A B 2 -2.986 2.384 6.970 1.00 0.00 N +ATOM 311 H61 A B 2 -2.364 3.174 7.149 1.00 0.00 H +ATOM 312 H62 A B 2 -3.624 2.272 6.185 1.00 0.00 H +ATOM 313 N1 A B 2 -1.945 1.408 8.730 1.00 0.00 N +ATOM 314 C2 A B 2 -1.823 0.304 9.485 1.00 0.00 C +ATOM 315 H2 A B 2 -0.947 0.313 10.135 1.00 0.00 H +ATOM 316 N3 A B 2 -2.437 -0.790 9.446 1.00 0.00 N +ATOM 317 C4 A B 2 -3.370 -0.828 8.451 1.00 0.00 C +ATOM 318 C3' A B 2 -1.807 -3.944 9.370 1.00 0.00 C +ATOM 319 H3' A B 2 -1.605 -2.990 9.927 1.00 0.00 H +ATOM 320 C2' A B 2 -2.475 -3.807 8.034 1.00 0.00 C +ATOM 321 H2' A B 2 -1.933 -3.138 7.481 1.00 0.00 H +ATOM 322 O2' A B 2 -2.726 -5.027 7.270 1.00 0.00 O +ATOM 323 HO2' A B 2 -1.899 -5.478 7.223 1.00 0.00 H +ATOM 324 O3' A B 2 -0.602 -4.731 9.340 1.00 0.00 O +ATOM 325 P A B 3 0.807 -4.032 9.048 1.00 0.00 P +ATOM 326 OP1 A B 3 1.800 -4.703 9.938 1.00 0.00 O +ATOM 327 OP2 A B 3 0.643 -2.523 9.225 1.00 0.00 O +ATOM 328 O5' A B 3 1.393 -4.225 7.574 1.00 0.00 O +ATOM 329 C5' A B 3 0.802 -3.654 6.467 1.00 0.00 C +ATOM 330 H5' A B 3 1.070 -2.592 6.537 1.00 0.00 H +ATOM 331 H5'' A B 3 -0.333 -3.639 6.473 1.00 0.00 H +ATOM 332 C4' A B 3 1.206 -4.108 5.057 1.00 0.00 C +ATOM 333 H4' A B 3 0.784 -5.086 4.732 1.00 0.00 H +ATOM 334 O4' A B 3 0.661 -3.205 4.199 1.00 0.00 O +ATOM 335 C1' A B 3 1.706 -2.440 3.536 1.00 0.00 C +ATOM 336 H1' A B 3 2.093 -2.947 2.639 1.00 0.00 H +ATOM 337 N9 A B 3 1.264 -1.093 3.228 1.00 0.00 N +ATOM 338 C8 A B 3 1.408 0.043 3.945 1.00 0.00 C +ATOM 339 H8 A B 3 1.997 0.037 4.892 1.00 0.00 H +ATOM 340 N7 A B 3 0.828 1.082 3.466 1.00 0.00 N +ATOM 341 C5 A B 3 0.186 0.589 2.304 1.00 0.00 C +ATOM 342 C6 A B 3 -0.586 1.128 1.224 1.00 0.00 C +ATOM 343 N6 A B 3 -1.104 2.322 1.192 1.00 0.00 N +ATOM 344 H61 A B 3 -1.747 2.501 0.431 1.00 0.00 H +ATOM 345 H62 A B 3 -0.983 2.969 1.954 1.00 0.00 H +ATOM 346 N1 A B 3 -0.826 0.396 0.127 1.00 0.00 N +ATOM 347 C2 A B 3 -0.328 -0.852 0.061 1.00 0.00 C +ATOM 348 H2 A B 3 -0.655 -1.441 -0.806 1.00 0.00 H +ATOM 349 N3 A B 3 0.355 -1.511 0.961 1.00 0.00 N +ATOM 350 C4 A B 3 0.663 -0.731 2.012 1.00 0.00 C +ATOM 351 C3' A B 3 2.723 -4.089 4.831 1.00 0.00 C +ATOM 352 H3' A B 3 3.284 -4.262 5.730 1.00 0.00 H +ATOM 353 C2' A B 3 2.978 -2.582 4.394 1.00 0.00 C +ATOM 354 H2' A B 3 2.891 -1.831 5.145 1.00 0.00 H +ATOM 355 O2' A B 3 4.117 -2.422 3.696 1.00 0.00 O +ATOM 356 HO2' A B 3 3.993 -2.752 2.793 1.00 0.00 H +ATOM 357 O3' A B 3 2.961 -4.988 3.730 1.00 0.00 O +ATOM 358 HO3' A B 3 3.805 -4.889 3.360 1.00 0.00 H TER 359 A B 3 -ATOM 360 HO5' C C 1 3.793 -6.601 -11.282 1.00 0.00 H -ATOM 361 O5' C C 1 3.639 -5.677 -11.185 1.00 0.00 O -ATOM 362 C5' C C 1 2.458 -5.390 -11.904 1.00 0.00 C -ATOM 363 H5' C C 1 1.912 -6.356 -11.820 1.00 0.00 H -ATOM 364 H5'' C C 1 2.692 -5.283 -12.964 1.00 0.00 H -ATOM 365 C4' C C 1 1.567 -4.263 -11.459 1.00 0.00 C -ATOM 366 H4' C C 1 0.584 -4.215 -12.085 1.00 0.00 H -ATOM 367 O4' C C 1 1.106 -4.459 -10.108 1.00 0.00 O -ATOM 368 C1' C C 1 0.619 -3.136 -9.870 1.00 0.00 C -ATOM 369 H1' C C 1 -0.129 -2.927 -10.643 1.00 0.00 H -ATOM 370 N1 C C 1 -0.150 -3.062 -8.567 1.00 0.00 N -ATOM 371 C6 C C 1 0.640 -2.840 -7.432 1.00 0.00 C -ATOM 372 H6 C C 1 1.693 -2.552 -7.553 1.00 0.00 H -ATOM 373 C5 C C 1 0.030 -2.899 -6.233 1.00 0.00 C -ATOM 374 H5 C C 1 0.625 -2.697 -5.326 1.00 0.00 H -ATOM 375 C4 C C 1 -1.383 -3.163 -6.128 1.00 0.00 C -ATOM 376 N4 C C 1 -1.993 -3.223 -4.943 1.00 0.00 N -ATOM 377 H41 C C 1 -3.037 -3.291 -4.943 1.00 0.00 H -ATOM 378 H42 C C 1 -1.622 -2.830 -4.099 1.00 0.00 H -ATOM 379 N3 C C 1 -2.096 -3.436 -7.207 1.00 0.00 N -ATOM 380 C2 C C 1 -1.504 -3.472 -8.397 1.00 0.00 C -ATOM 381 O2 C C 1 -2.081 -3.863 -9.411 1.00 0.00 O -ATOM 382 C3' C C 1 2.183 -2.878 -11.654 1.00 0.00 C -ATOM 383 H3' C C 1 3.280 -2.934 -11.810 1.00 0.00 H -ATOM 384 C2' C C 1 1.785 -2.297 -10.293 1.00 0.00 C -ATOM 385 H2' C C 1 2.535 -2.585 -9.672 1.00 0.00 H -ATOM 386 O2' C C 1 1.596 -0.885 -10.354 1.00 0.00 O -ATOM 387 HO2' C C 1 1.456 -0.485 -9.506 1.00 0.00 H -ATOM 388 O3' C C 1 1.602 -2.286 -12.771 1.00 0.00 O -ATOM 389 P C C 2 2.079 -2.398 -14.325 1.00 0.00 P -ATOM 390 OP1 C C 2 1.538 -3.648 -14.926 1.00 0.00 O -ATOM 391 OP2 C C 2 3.527 -2.268 -14.328 1.00 0.00 O -ATOM 392 O5' C C 2 1.454 -1.058 -15.075 1.00 0.00 O -ATOM 393 C5' C C 2 1.958 0.246 -14.853 1.00 0.00 C -ATOM 394 H5' C C 2 2.913 0.330 -15.377 1.00 0.00 H -ATOM 395 H5'' C C 2 2.308 0.416 -13.808 1.00 0.00 H -ATOM 396 C4' C C 2 0.908 1.270 -15.189 1.00 0.00 C -ATOM 397 H4' C C 2 0.587 1.153 -16.191 1.00 0.00 H -ATOM 398 O4' C C 2 -0.240 1.131 -14.360 1.00 0.00 O -ATOM 399 C1' C C 2 -0.631 2.481 -13.959 1.00 0.00 C -ATOM 400 H1' C C 2 -1.725 2.639 -14.095 1.00 0.00 H -ATOM 401 N1 C C 2 -0.431 2.724 -12.475 1.00 0.00 N -ATOM 402 C6 C C 2 0.123 1.773 -11.676 1.00 0.00 C -ATOM 403 H6 C C 2 0.338 0.822 -12.058 1.00 0.00 H -ATOM 404 C5 C C 2 0.202 2.061 -10.349 1.00 0.00 C -ATOM 405 H5 C C 2 0.672 1.251 -9.704 1.00 0.00 H -ATOM 406 C4 C C 2 -0.285 3.294 -9.846 1.00 0.00 C -ATOM 407 N4 C C 2 -0.251 3.594 -8.561 1.00 0.00 N -ATOM 408 H41 C C 2 -0.668 4.444 -8.213 1.00 0.00 H -ATOM 409 H42 C C 2 0.038 2.890 -7.896 1.00 0.00 H -ATOM 410 N3 C C 2 -0.961 4.079 -10.553 1.00 0.00 N -ATOM 411 C2 C C 2 -1.055 3.842 -11.900 1.00 0.00 C -ATOM 412 O2 C C 2 -1.646 4.667 -12.611 1.00 0.00 O -ATOM 413 C3' C C 2 1.380 2.638 -15.082 1.00 0.00 C -ATOM 414 H3' C C 2 1.892 2.759 -14.154 1.00 0.00 H -ATOM 415 C2' C C 2 0.095 3.463 -15.005 1.00 0.00 C -ATOM 416 H2' C C 2 0.350 4.427 -14.522 1.00 0.00 H -ATOM 417 O2' C C 2 -0.602 3.579 -16.243 1.00 0.00 O -ATOM 418 HO2' C C 2 -0.584 4.534 -16.456 1.00 0.00 H -ATOM 419 O3' C C 2 2.256 2.938 -16.114 1.00 0.00 O -ATOM 420 P C C 3 3.143 4.303 -16.196 1.00 0.00 P -ATOM 421 OP1 C C 3 2.600 5.379 -15.391 1.00 0.00 O -ATOM 422 OP2 C C 3 3.473 4.469 -17.679 1.00 0.00 O -ATOM 423 O5' C C 3 4.589 3.812 -15.597 1.00 0.00 O -ATOM 424 C5' C C 3 4.720 3.318 -14.320 1.00 0.00 C -ATOM 425 H5' C C 3 4.531 2.207 -14.374 1.00 0.00 H -ATOM 426 H5'' C C 3 4.079 3.799 -13.568 1.00 0.00 H -ATOM 427 C4' C C 3 6.155 3.429 -13.875 1.00 0.00 C -ATOM 428 H4' C C 3 6.537 4.477 -14.054 1.00 0.00 H -ATOM 429 O4' C C 3 6.298 3.130 -12.516 1.00 0.00 O -ATOM 430 C1' C C 3 7.568 2.407 -12.399 1.00 0.00 C -ATOM 431 H1' C C 3 8.404 3.099 -12.453 1.00 0.00 H -ATOM 432 N1 C C 3 7.467 1.683 -11.063 1.00 0.00 N -ATOM 433 C6 C C 3 6.248 1.036 -10.696 1.00 0.00 C -ATOM 434 H6 C C 3 5.434 1.013 -11.454 1.00 0.00 H -ATOM 435 C5 C C 3 6.070 0.461 -9.496 1.00 0.00 C -ATOM 436 H5 C C 3 5.149 -0.140 -9.262 1.00 0.00 H -ATOM 437 C4 C C 3 7.147 0.550 -8.569 1.00 0.00 C -ATOM 438 N4 C C 3 6.965 0.131 -7.320 1.00 0.00 N -ATOM 439 H41 C C 3 7.708 0.122 -6.601 1.00 0.00 H -ATOM 440 H42 C C 3 6.036 -0.094 -6.976 1.00 0.00 H -ATOM 441 N3 C C 3 8.322 1.068 -8.888 1.00 0.00 N -ATOM 442 C2 C C 3 8.571 1.621 -10.133 1.00 0.00 C -ATOM 443 O2 C C 3 9.741 1.972 -10.379 1.00 0.00 O -ATOM 444 C3' C C 3 7.082 2.580 -14.689 1.00 0.00 C -ATOM 445 H3' C C 3 6.554 2.019 -15.501 1.00 0.00 H -ATOM 446 C2' C C 3 7.582 1.516 -13.619 1.00 0.00 C -ATOM 447 H2' C C 3 6.829 0.693 -13.495 1.00 0.00 H -ATOM 448 O2' C C 3 8.798 0.827 -13.926 1.00 0.00 O -ATOM 449 HO2' C C 3 8.549 0.095 -14.466 1.00 0.00 H -ATOM 450 O3' C C 3 8.178 3.422 -15.129 1.00 0.00 O -ATOM 451 HO3' C C 3 8.816 2.874 -15.572 1.00 0.00 H +ATOM 360 HO5' C C 1 5.507 -2.475 -7.545 1.00 0.00 H +ATOM 361 O5' C C 1 4.949 -2.661 -6.797 1.00 0.00 O +ATOM 362 C5' C C 1 3.767 -1.834 -6.917 1.00 0.00 C +ATOM 363 H5' C C 1 2.797 -2.467 -6.754 1.00 0.00 H +ATOM 364 H5'' C C 1 3.823 -1.559 -7.999 1.00 0.00 H +ATOM 365 C4' C C 1 3.536 -0.637 -5.983 1.00 0.00 C +ATOM 366 H4' C C 1 2.578 -0.186 -6.197 1.00 0.00 H +ATOM 367 O4' C C 1 3.584 -1.125 -4.654 1.00 0.00 O +ATOM 368 C1' C C 1 3.941 -0.011 -3.820 1.00 0.00 C +ATOM 369 H1' C C 1 3.000 0.591 -3.791 1.00 0.00 H +ATOM 370 N1 C C 1 4.384 -0.482 -2.498 1.00 0.00 N +ATOM 371 C6 C C 1 3.581 -0.175 -1.407 1.00 0.00 C +ATOM 372 H6 C C 1 2.724 0.447 -1.624 1.00 0.00 H +ATOM 373 C5 C C 1 3.922 -0.661 -0.190 1.00 0.00 C +ATOM 374 H5 C C 1 3.287 -0.510 0.682 1.00 0.00 H +ATOM 375 C4 C C 1 4.949 -1.589 -0.098 1.00 0.00 C +ATOM 376 N4 C C 1 5.259 -2.178 0.995 1.00 0.00 N +ATOM 377 H41 C C 1 5.995 -2.860 1.007 1.00 0.00 H +ATOM 378 H42 C C 1 4.606 -2.185 1.768 1.00 0.00 H +ATOM 379 N3 C C 1 5.780 -1.840 -1.121 1.00 0.00 N +ATOM 380 C2 C C 1 5.551 -1.260 -2.296 1.00 0.00 C +ATOM 381 O2 C C 1 6.397 -1.417 -3.205 1.00 0.00 O +ATOM 382 C3' C C 1 4.554 0.510 -6.098 1.00 0.00 C +ATOM 383 H3' C C 1 5.469 0.100 -6.457 1.00 0.00 H +ATOM 384 C2' C C 1 4.906 0.894 -4.642 1.00 0.00 C +ATOM 385 H2' C C 1 5.932 0.617 -4.463 1.00 0.00 H +ATOM 386 O2' C C 1 4.687 2.239 -4.276 1.00 0.00 O +ATOM 387 HO2' C C 1 4.107 2.650 -4.934 1.00 0.00 H +ATOM 388 O3' C C 1 4.191 1.616 -6.952 1.00 0.00 O +ATOM 389 P C C 2 3.774 1.393 -8.437 1.00 0.00 P +ATOM 390 OP1 C C 2 2.345 1.033 -8.413 1.00 0.00 O +ATOM 391 OP2 C C 2 4.733 0.569 -9.146 1.00 0.00 O +ATOM 392 O5' C C 2 3.844 2.865 -9.101 1.00 0.00 O +ATOM 393 C5' C C 2 5.041 3.496 -9.596 1.00 0.00 C +ATOM 394 H5' C C 2 5.521 2.859 -10.248 1.00 0.00 H +ATOM 395 H5'' C C 2 5.652 3.758 -8.728 1.00 0.00 H +ATOM 396 C4' C C 2 4.809 4.841 -10.410 1.00 0.00 C +ATOM 397 H4' C C 2 4.766 4.648 -11.453 1.00 0.00 H +ATOM 398 O4' C C 2 3.710 5.603 -9.986 1.00 0.00 O +ATOM 399 C1' C C 2 4.231 6.601 -9.028 1.00 0.00 C +ATOM 400 H1' C C 2 3.389 7.303 -8.891 1.00 0.00 H +ATOM 401 N1 C C 2 4.617 6.166 -7.641 1.00 0.00 N +ATOM 402 C6 C C 2 3.800 5.192 -7.080 1.00 0.00 C +ATOM 403 H6 C C 2 3.187 4.631 -7.766 1.00 0.00 H +ATOM 404 C5 C C 2 3.839 4.804 -5.775 1.00 0.00 C +ATOM 405 H5 C C 2 3.274 3.903 -5.518 1.00 0.00 H +ATOM 406 C4 C C 2 4.853 5.488 -4.966 1.00 0.00 C +ATOM 407 N4 C C 2 5.193 5.133 -3.782 1.00 0.00 N +ATOM 408 H41 C C 2 6.036 5.487 -3.391 1.00 0.00 H +ATOM 409 H42 C C 2 4.695 4.311 -3.419 1.00 0.00 H +ATOM 410 N3 C C 2 5.447 6.597 -5.411 1.00 0.00 N +ATOM 411 C2 C C 2 5.263 6.971 -6.715 1.00 0.00 C +ATOM 412 O2 C C 2 5.583 8.141 -7.065 1.00 0.00 O +ATOM 413 C3' C C 2 5.972 5.895 -10.322 1.00 0.00 C +ATOM 414 H3' C C 2 6.564 5.619 -9.451 1.00 0.00 H +ATOM 415 C2' C C 2 5.270 7.215 -9.944 1.00 0.00 C +ATOM 416 H2' C C 2 5.925 7.836 -9.348 1.00 0.00 H +ATOM 417 O2' C C 2 4.511 8.034 -10.804 1.00 0.00 O +ATOM 418 HO2' C C 2 3.604 7.767 -10.965 1.00 0.00 H +ATOM 419 O3' C C 2 7.013 5.820 -11.343 1.00 0.00 O +ATOM 420 P C C 3 6.948 6.275 -12.891 1.00 0.00 P +ATOM 421 OP1 C C 3 8.012 5.508 -13.645 1.00 0.00 O +ATOM 422 OP2 C C 3 6.997 7.751 -12.995 1.00 0.00 O +ATOM 423 O5' C C 3 5.557 5.762 -13.580 1.00 0.00 O +ATOM 424 C5' C C 3 4.281 6.518 -13.433 1.00 0.00 C +ATOM 425 H5' C C 3 4.372 7.637 -13.481 1.00 0.00 H +ATOM 426 H5'' C C 3 3.866 6.291 -12.390 1.00 0.00 H +ATOM 427 C4' C C 3 3.277 5.978 -14.551 1.00 0.00 C +ATOM 428 H4' C C 3 3.753 5.919 -15.543 1.00 0.00 H +ATOM 429 O4' C C 3 2.883 4.665 -14.324 1.00 0.00 O +ATOM 430 C1' C C 3 1.496 4.619 -14.227 1.00 0.00 C +ATOM 431 H1' C C 3 1.017 4.266 -15.131 1.00 0.00 H +ATOM 432 N1 C C 3 1.139 3.708 -13.140 1.00 0.00 N +ATOM 433 C6 C C 3 1.451 3.898 -11.803 1.00 0.00 C +ATOM 434 H6 C C 3 1.985 4.787 -11.453 1.00 0.00 H +ATOM 435 C5 C C 3 1.216 2.883 -10.897 1.00 0.00 C +ATOM 436 H5 C C 3 1.627 2.957 -9.917 1.00 0.00 H +ATOM 437 C4 C C 3 0.657 1.697 -11.313 1.00 0.00 C +ATOM 438 N4 C C 3 0.704 0.653 -10.563 1.00 0.00 N +ATOM 439 H41 C C 3 0.610 -0.253 -11.017 1.00 0.00 H +ATOM 440 H42 C C 3 1.325 0.714 -9.720 1.00 0.00 H +ATOM 441 N3 C C 3 0.295 1.459 -12.610 1.00 0.00 N +ATOM 442 C2 C C 3 0.489 2.486 -13.499 1.00 0.00 C +ATOM 443 O2 C C 3 0.111 2.343 -14.722 1.00 0.00 O +ATOM 444 C3' C C 3 2.059 6.857 -14.670 1.00 0.00 C +ATOM 445 H3' C C 3 2.131 7.766 -14.146 1.00 0.00 H +ATOM 446 C2' C C 3 0.960 6.042 -14.033 1.00 0.00 C +ATOM 447 H2' C C 3 1.058 6.248 -12.988 1.00 0.00 H +ATOM 448 O2' C C 3 -0.428 6.319 -14.383 1.00 0.00 O +ATOM 449 HO2' C C 3 -0.988 5.864 -13.726 1.00 0.00 H +ATOM 450 O3' C C 3 1.791 7.064 -16.052 1.00 0.00 O +ATOM 451 HO3' C C 3 1.248 6.349 -16.360 1.00 0.00 H TER 452 C C 3 -ATOM 453 HO5' G D 1 12.527 4.227 6.216 1.00 0.00 H -ATOM 454 O5' G D 1 13.267 4.581 5.687 1.00 0.00 O -ATOM 455 C5' G D 1 12.852 5.475 4.691 1.00 0.00 C -ATOM 456 H5' G D 1 12.572 4.953 3.781 1.00 0.00 H -ATOM 457 H5'' G D 1 13.742 6.040 4.448 1.00 0.00 H -ATOM 458 C4' G D 1 11.755 6.545 5.025 1.00 0.00 C -ATOM 459 H4' G D 1 11.697 7.305 4.186 1.00 0.00 H -ATOM 460 O4' G D 1 10.500 5.852 5.113 1.00 0.00 O -ATOM 461 C1' G D 1 9.964 6.004 6.416 1.00 0.00 C -ATOM 462 H1' G D 1 9.203 6.779 6.456 1.00 0.00 H -ATOM 463 N9 G D 1 9.299 4.790 7.089 1.00 0.00 N -ATOM 464 C8 G D 1 9.962 3.854 7.845 1.00 0.00 C -ATOM 465 H8 G D 1 11.041 3.982 8.179 1.00 0.00 H -ATOM 466 N7 G D 1 9.205 2.830 8.197 1.00 0.00 N -ATOM 467 C5 G D 1 8.028 3.034 7.511 1.00 0.00 C -ATOM 468 C6 G D 1 6.843 2.233 7.406 1.00 0.00 C -ATOM 469 O6 G D 1 6.572 1.127 7.994 1.00 0.00 O -ATOM 470 N1 G D 1 5.927 2.708 6.491 1.00 0.00 N -ATOM 471 H1 G D 1 5.065 2.221 6.402 1.00 0.00 H -ATOM 472 C2 G D 1 5.987 3.964 5.961 1.00 0.00 C -ATOM 473 N2 G D 1 4.922 4.448 5.447 1.00 0.00 N -ATOM 474 H21 G D 1 4.817 5.483 5.360 1.00 0.00 H -ATOM 475 H22 G D 1 4.200 3.836 5.169 1.00 0.00 H -ATOM 476 N3 G D 1 7.040 4.812 6.119 1.00 0.00 N -ATOM 477 C4 G D 1 8.078 4.247 6.819 1.00 0.00 C -ATOM 478 C3' G D 1 12.033 7.329 6.289 1.00 0.00 C -ATOM 479 H3' G D 1 13.143 7.285 6.346 1.00 0.00 H -ATOM 480 C2' G D 1 11.301 6.363 7.169 1.00 0.00 C -ATOM 481 H2' G D 1 11.867 5.485 7.247 1.00 0.00 H -ATOM 482 O2' G D 1 10.954 6.829 8.467 1.00 0.00 O -ATOM 483 HO2' G D 1 10.406 6.184 8.843 1.00 0.00 H -ATOM 484 O3' G D 1 11.414 8.566 6.079 1.00 0.00 O -ATOM 485 P G D 2 12.158 9.871 5.547 1.00 0.00 P -ATOM 486 OP1 G D 2 13.328 9.475 4.711 1.00 0.00 O -ATOM 487 OP2 G D 2 12.338 10.804 6.667 1.00 0.00 O -ATOM 488 O5' G D 2 11.040 10.385 4.450 1.00 0.00 O -ATOM 489 C5' G D 2 10.408 9.558 3.495 1.00 0.00 C -ATOM 490 H5' G D 2 9.968 8.833 4.077 1.00 0.00 H -ATOM 491 H5'' G D 2 11.134 9.029 2.940 1.00 0.00 H -ATOM 492 C4' G D 2 9.466 10.339 2.487 1.00 0.00 C -ATOM 493 H4' G D 2 9.381 9.840 1.518 1.00 0.00 H -ATOM 494 O4' G D 2 8.180 10.563 3.012 1.00 0.00 O -ATOM 495 C1' G D 2 7.813 11.891 2.863 1.00 0.00 C -ATOM 496 H1' G D 2 7.335 11.928 1.886 1.00 0.00 H -ATOM 497 N9 G D 2 6.812 12.384 3.872 1.00 0.00 N -ATOM 498 C8 G D 2 7.126 12.919 5.107 1.00 0.00 C -ATOM 499 H8 G D 2 7.990 12.707 5.574 1.00 0.00 H -ATOM 500 N7 G D 2 6.168 13.571 5.685 1.00 0.00 N -ATOM 501 C5 G D 2 5.103 13.531 4.803 1.00 0.00 C -ATOM 502 C6 G D 2 3.727 13.946 4.962 1.00 0.00 C -ATOM 503 O6 G D 2 3.198 14.649 5.835 1.00 0.00 O -ATOM 504 N1 G D 2 2.977 13.615 3.885 1.00 0.00 N -ATOM 505 H1 G D 2 1.950 13.751 3.945 1.00 0.00 H -ATOM 506 C2 G D 2 3.334 12.792 2.926 1.00 0.00 C -ATOM 507 N2 G D 2 2.417 12.259 2.187 1.00 0.00 N -ATOM 508 H21 G D 2 1.475 12.459 2.270 1.00 0.00 H -ATOM 509 H22 G D 2 2.663 11.425 1.605 1.00 0.00 H -ATOM 510 N3 G D 2 4.595 12.327 2.737 1.00 0.00 N -ATOM 511 C4 G D 2 5.463 12.741 3.692 1.00 0.00 C -ATOM 512 C3' G D 2 10.014 11.745 1.958 1.00 0.00 C -ATOM 513 H3' G D 2 11.042 12.004 2.094 1.00 0.00 H -ATOM 514 C2' G D 2 9.186 12.642 2.916 1.00 0.00 C -ATOM 515 H2' G D 2 9.654 12.570 3.910 1.00 0.00 H -ATOM 516 O2' G D 2 9.088 14.042 2.598 1.00 0.00 O -ATOM 517 HO2' G D 2 8.524 14.169 1.825 1.00 0.00 H -ATOM 518 O3' G D 2 9.756 12.008 0.538 1.00 0.00 O -ATOM 519 P G D 3 10.757 11.647 -0.648 1.00 0.00 P -ATOM 520 OP1 G D 3 11.558 10.494 -0.228 1.00 0.00 O -ATOM 521 OP2 G D 3 11.536 12.884 -0.936 1.00 0.00 O -ATOM 522 O5' G D 3 9.936 11.295 -1.942 1.00 0.00 O -ATOM 523 C5' G D 3 9.136 10.137 -1.821 1.00 0.00 C -ATOM 524 H5' G D 3 8.175 10.337 -1.278 1.00 0.00 H -ATOM 525 H5'' G D 3 9.678 9.313 -1.299 1.00 0.00 H -ATOM 526 C4' G D 3 8.843 9.550 -3.206 1.00 0.00 C -ATOM 527 H4' G D 3 9.757 9.502 -3.720 1.00 0.00 H -ATOM 528 O4' G D 3 8.270 8.317 -3.043 1.00 0.00 O -ATOM 529 C1' G D 3 7.296 8.042 -4.014 1.00 0.00 C -ATOM 530 H1' G D 3 7.816 7.741 -4.898 1.00 0.00 H -ATOM 531 N9 G D 3 6.247 7.068 -3.619 1.00 0.00 N -ATOM 532 C8 G D 3 5.885 5.841 -4.208 1.00 0.00 C -ATOM 533 H8 G D 3 6.371 5.431 -5.104 1.00 0.00 H -ATOM 534 N7 G D 3 4.923 5.215 -3.635 1.00 0.00 N -ATOM 535 C5 G D 3 4.562 6.090 -2.655 1.00 0.00 C -ATOM 536 C6 G D 3 3.503 5.951 -1.684 1.00 0.00 C -ATOM 537 O6 G D 3 2.647 5.095 -1.539 1.00 0.00 O -ATOM 538 N1 G D 3 3.460 7.017 -0.844 1.00 0.00 N -ATOM 539 H1 G D 3 2.658 7.107 -0.198 1.00 0.00 H -ATOM 540 C2 G D 3 4.291 8.083 -0.900 1.00 0.00 C -ATOM 541 N2 G D 3 4.265 8.924 0.080 1.00 0.00 N -ATOM 542 H21 G D 3 3.612 8.742 0.824 1.00 0.00 H -ATOM 543 H22 G D 3 4.949 9.670 0.172 1.00 0.00 H -ATOM 544 N3 G D 3 5.218 8.268 -1.812 1.00 0.00 N -ATOM 545 C4 G D 3 5.336 7.216 -2.644 1.00 0.00 C -ATOM 546 C3' G D 3 7.841 10.415 -3.985 1.00 0.00 C -ATOM 547 H3' G D 3 7.367 11.158 -3.313 1.00 0.00 H -ATOM 548 C2' G D 3 6.756 9.425 -4.414 1.00 0.00 C -ATOM 549 H2' G D 3 5.789 9.737 -3.932 1.00 0.00 H -ATOM 550 O2' G D 3 6.500 9.404 -5.810 1.00 0.00 O -ATOM 551 HO2' G D 3 6.232 10.278 -6.026 1.00 0.00 H -ATOM 552 O3' G D 3 8.514 11.159 -5.095 1.00 0.00 O -ATOM 553 HO3' G D 3 7.903 11.236 -5.817 1.00 0.00 H +ATOM 453 HO5' G D 1 10.281 1.564 11.004 1.00 0.00 H +ATOM 454 O5' G D 1 9.391 1.842 11.232 1.00 0.00 O +ATOM 455 C5' G D 1 8.730 2.572 10.090 1.00 0.00 C +ATOM 456 H5' G D 1 8.431 1.927 9.329 1.00 0.00 H +ATOM 457 H5'' G D 1 9.427 3.327 9.747 1.00 0.00 H +ATOM 458 C4' G D 1 7.416 3.293 10.512 1.00 0.00 C +ATOM 459 H4' G D 1 7.193 4.032 9.731 1.00 0.00 H +ATOM 460 O4' G D 1 6.358 2.344 10.667 1.00 0.00 O +ATOM 461 C1' G D 1 5.648 2.820 11.824 1.00 0.00 C +ATOM 462 H1' G D 1 5.089 3.757 11.636 1.00 0.00 H +ATOM 463 N9 G D 1 4.659 1.789 12.409 1.00 0.00 N +ATOM 464 C8 G D 1 4.247 1.881 13.731 1.00 0.00 C +ATOM 465 H8 G D 1 4.567 2.654 14.441 1.00 0.00 H +ATOM 466 N7 G D 1 3.191 1.152 14.057 1.00 0.00 N +ATOM 467 C5 G D 1 2.879 0.463 12.843 1.00 0.00 C +ATOM 468 C6 G D 1 1.884 -0.525 12.462 1.00 0.00 C +ATOM 469 O6 G D 1 1.025 -1.029 13.156 1.00 0.00 O +ATOM 470 N1 G D 1 1.956 -0.855 11.141 1.00 0.00 N +ATOM 471 H1 G D 1 1.303 -1.554 10.748 1.00 0.00 H +ATOM 472 C2 G D 1 2.842 -0.433 10.240 1.00 0.00 C +ATOM 473 N2 G D 1 2.627 -0.707 8.988 1.00 0.00 N +ATOM 474 H21 G D 1 1.912 -1.438 8.874 1.00 0.00 H +ATOM 475 H22 G D 1 3.237 -0.472 8.238 1.00 0.00 H +ATOM 476 N3 G D 1 3.752 0.502 10.565 1.00 0.00 N +ATOM 477 C4 G D 1 3.748 0.902 11.866 1.00 0.00 C +ATOM 478 C3' G D 1 7.649 4.087 11.825 1.00 0.00 C +ATOM 479 H3' G D 1 8.695 4.025 12.121 1.00 0.00 H +ATOM 480 C2' G D 1 6.803 3.255 12.774 1.00 0.00 C +ATOM 481 H2' G D 1 7.400 2.397 13.013 1.00 0.00 H +ATOM 482 O2' G D 1 6.391 3.874 13.958 1.00 0.00 O +ATOM 483 HO2' G D 1 6.217 4.786 13.750 1.00 0.00 H +ATOM 484 O3' G D 1 7.284 5.456 11.822 1.00 0.00 O +ATOM 485 P G D 2 8.153 6.580 11.092 1.00 0.00 P +ATOM 486 OP1 G D 2 9.449 6.063 10.783 1.00 0.00 O +ATOM 487 OP2 G D 2 8.059 7.808 11.947 1.00 0.00 O +ATOM 488 O5' G D 2 7.452 6.951 9.651 1.00 0.00 O +ATOM 489 C5' G D 2 7.951 6.669 8.388 1.00 0.00 C +ATOM 490 H5' G D 2 8.103 5.631 8.316 1.00 0.00 H +ATOM 491 H5'' G D 2 8.792 7.213 8.319 1.00 0.00 H +ATOM 492 C4' G D 2 7.105 7.086 7.193 1.00 0.00 C +ATOM 493 H4' G D 2 7.673 7.040 6.279 1.00 0.00 H +ATOM 494 O4' G D 2 5.885 6.281 7.095 1.00 0.00 O +ATOM 495 C1' G D 2 4.789 7.163 6.780 1.00 0.00 C +ATOM 496 H1' G D 2 4.817 7.378 5.689 1.00 0.00 H +ATOM 497 N9 G D 2 3.416 6.582 7.062 1.00 0.00 N +ATOM 498 C8 G D 2 2.543 6.966 8.075 1.00 0.00 C +ATOM 499 H8 G D 2 2.812 7.710 8.818 1.00 0.00 H +ATOM 500 N7 G D 2 1.421 6.295 8.098 1.00 0.00 N +ATOM 501 C5 G D 2 1.504 5.536 6.861 1.00 0.00 C +ATOM 502 C6 G D 2 0.595 4.591 6.204 1.00 0.00 C +ATOM 503 O6 G D 2 -0.538 4.192 6.505 1.00 0.00 O +ATOM 504 N1 G D 2 1.186 3.910 5.175 1.00 0.00 N +ATOM 505 H1 G D 2 0.684 3.212 4.697 1.00 0.00 H +ATOM 506 C2 G D 2 2.417 4.135 4.699 1.00 0.00 C +ATOM 507 N2 G D 2 2.724 3.384 3.667 1.00 0.00 N +ATOM 508 H21 G D 2 2.030 2.672 3.431 1.00 0.00 H +ATOM 509 H22 G D 2 3.582 3.596 3.179 1.00 0.00 H +ATOM 510 N3 G D 2 3.235 5.018 5.140 1.00 0.00 N +ATOM 511 C4 G D 2 2.746 5.666 6.293 1.00 0.00 C +ATOM 512 C3' G D 2 6.709 8.571 7.310 1.00 0.00 C +ATOM 513 H3' G D 2 6.953 9.077 8.272 1.00 0.00 H +ATOM 514 C2' G D 2 5.199 8.398 7.548 1.00 0.00 C +ATOM 515 H2' G D 2 5.077 8.101 8.601 1.00 0.00 H +ATOM 516 O2' G D 2 4.378 9.576 7.376 1.00 0.00 O +ATOM 517 HO2' G D 2 3.519 9.348 7.066 1.00 0.00 H +ATOM 518 O3' G D 2 6.997 9.370 6.180 1.00 0.00 O +ATOM 519 P G D 3 8.465 9.853 5.834 1.00 0.00 P +ATOM 520 OP1 G D 3 9.242 9.730 7.044 1.00 0.00 O +ATOM 521 OP2 G D 3 8.444 11.100 5.087 1.00 0.00 O +ATOM 522 O5' G D 3 8.854 8.595 4.898 1.00 0.00 O +ATOM 523 C5' G D 3 8.464 8.642 3.529 1.00 0.00 C +ATOM 524 H5' G D 3 9.047 9.422 3.016 1.00 0.00 H +ATOM 525 H5'' G D 3 7.360 8.733 3.361 1.00 0.00 H +ATOM 526 C4' G D 3 8.918 7.350 2.811 1.00 0.00 C +ATOM 527 H4' G D 3 9.861 7.041 3.227 1.00 0.00 H +ATOM 528 O4' G D 3 7.977 6.315 3.028 1.00 0.00 O +ATOM 529 C1' G D 3 8.111 5.260 2.107 1.00 0.00 C +ATOM 530 H1' G D 3 8.609 4.453 2.591 1.00 0.00 H +ATOM 531 N9 G D 3 6.723 4.844 1.737 1.00 0.00 N +ATOM 532 C8 G D 3 5.514 5.147 2.352 1.00 0.00 C +ATOM 533 H8 G D 3 5.658 5.677 3.270 1.00 0.00 H +ATOM 534 N7 G D 3 4.438 4.711 1.720 1.00 0.00 N +ATOM 535 C5 G D 3 4.953 4.072 0.535 1.00 0.00 C +ATOM 536 C6 G D 3 4.348 3.468 -0.644 1.00 0.00 C +ATOM 537 O6 G D 3 3.150 3.290 -0.921 1.00 0.00 O +ATOM 538 N1 G D 3 5.226 2.888 -1.547 1.00 0.00 N +ATOM 539 H1 G D 3 4.804 2.472 -2.368 1.00 0.00 H +ATOM 540 C2 G D 3 6.533 2.876 -1.376 1.00 0.00 C +ATOM 541 N2 G D 3 7.188 2.041 -2.133 1.00 0.00 N +ATOM 542 H21 G D 3 6.733 1.417 -2.779 1.00 0.00 H +ATOM 543 H22 G D 3 8.097 1.765 -1.841 1.00 0.00 H +ATOM 544 N3 G D 3 7.190 3.502 -0.328 1.00 0.00 N +ATOM 545 C4 G D 3 6.318 4.121 0.600 1.00 0.00 C +ATOM 546 C3' G D 3 8.915 7.387 1.270 1.00 0.00 C +ATOM 547 H3' G D 3 7.916 7.718 0.972 1.00 0.00 H +ATOM 548 C2' G D 3 9.008 5.885 1.034 1.00 0.00 C +ATOM 549 H2' G D 3 8.532 5.738 0.046 1.00 0.00 H +ATOM 550 O2' G D 3 10.333 5.463 1.180 1.00 0.00 O +ATOM 551 HO2' G D 3 10.413 4.704 1.800 1.00 0.00 H +ATOM 552 O3' G D 3 9.924 8.227 0.645 1.00 0.00 O +ATOM 553 HO3' G D 3 9.946 8.102 -0.333 1.00 0.00 H TER 554 G D 3 -ATOM 555 HO5' U E 1 4.365 -11.853 -0.297 1.00 0.00 H -ATOM 556 O5' U E 1 5.146 -12.367 -0.485 1.00 0.00 O -ATOM 557 C5' U E 1 6.188 -11.567 -0.034 1.00 0.00 C -ATOM 558 H5' U E 1 5.911 -10.536 -0.313 1.00 0.00 H -ATOM 559 H5'' U E 1 7.051 -11.805 -0.603 1.00 0.00 H -ATOM 560 C4' U E 1 6.503 -11.725 1.443 1.00 0.00 C -ATOM 561 H4' U E 1 7.410 -11.222 1.613 1.00 0.00 H -ATOM 562 O4' U E 1 5.592 -11.120 2.400 1.00 0.00 O -ATOM 563 C1' U E 1 4.540 -12.008 2.738 1.00 0.00 C -ATOM 564 H1' U E 1 4.278 -11.967 3.843 1.00 0.00 H -ATOM 565 N1 U E 1 3.269 -11.742 2.025 1.00 0.00 N -ATOM 566 C6 U E 1 3.116 -10.621 1.252 1.00 0.00 C -ATOM 567 H6 U E 1 4.036 -10.134 0.916 1.00 0.00 H -ATOM 568 C5 U E 1 1.891 -10.287 0.728 1.00 0.00 C -ATOM 569 H5 U E 1 1.964 -9.396 0.094 1.00 0.00 H -ATOM 570 C4 U E 1 0.711 -11.056 0.776 1.00 0.00 C -ATOM 571 O4 U E 1 -0.329 -10.940 0.103 1.00 0.00 O -ATOM 572 N3 U E 1 0.894 -12.125 1.650 1.00 0.00 N -ATOM 573 H3 U E 1 0.090 -12.442 2.023 1.00 0.00 H -ATOM 574 C2 U E 1 2.065 -12.400 2.378 1.00 0.00 C -ATOM 575 O2 U E 1 2.011 -13.352 3.132 1.00 0.00 O -ATOM 576 C3' U E 1 6.609 -13.159 1.867 1.00 0.00 C -ATOM 577 H3' U E 1 6.650 -13.878 1.103 1.00 0.00 H -ATOM 578 C2' U E 1 5.198 -13.391 2.479 1.00 0.00 C -ATOM 579 H2' U E 1 4.571 -13.929 1.775 1.00 0.00 H -ATOM 580 O2' U E 1 5.200 -14.140 3.659 1.00 0.00 O -ATOM 581 HO2' U E 1 4.467 -13.739 4.216 1.00 0.00 H -ATOM 582 O3' U E 1 7.796 -13.348 2.592 1.00 0.00 O -ATOM 583 P U E 2 9.140 -13.737 1.772 1.00 0.00 P -ATOM 584 OP1 U E 2 8.918 -14.930 1.010 1.00 0.00 O -ATOM 585 OP2 U E 2 10.299 -13.715 2.727 1.00 0.00 O -ATOM 586 O5' U E 2 9.260 -12.514 0.771 1.00 0.00 O -ATOM 587 C5' U E 2 10.135 -11.328 0.938 1.00 0.00 C -ATOM 588 H5' U E 2 11.155 -11.586 0.895 1.00 0.00 H -ATOM 589 H5'' U E 2 9.886 -10.967 1.909 1.00 0.00 H -ATOM 590 C4' U E 2 9.828 -10.219 -0.089 1.00 0.00 C -ATOM 591 H4' U E 2 9.698 -10.770 -1.103 1.00 0.00 H -ATOM 592 O4' U E 2 8.608 -9.630 0.311 1.00 0.00 O -ATOM 593 C1' U E 2 8.498 -8.265 -0.177 1.00 0.00 C -ATOM 594 H1' U E 2 7.708 -8.254 -0.974 1.00 0.00 H -ATOM 595 N1 U E 2 8.114 -7.342 0.996 1.00 0.00 N -ATOM 596 C6 U E 2 6.899 -6.689 0.997 1.00 0.00 C -ATOM 597 H6 U E 2 6.297 -6.832 0.144 1.00 0.00 H -ATOM 598 C5 U E 2 6.523 -5.814 2.006 1.00 0.00 C -ATOM 599 H5 U E 2 5.609 -5.182 1.913 1.00 0.00 H -ATOM 600 C4 U E 2 7.376 -5.686 3.150 1.00 0.00 C -ATOM 601 O4 U E 2 7.233 -5.030 4.137 1.00 0.00 O -ATOM 602 N3 U E 2 8.501 -6.416 3.138 1.00 0.00 N -ATOM 603 H3 U E 2 9.045 -6.332 3.969 1.00 0.00 H -ATOM 604 C2 U E 2 8.969 -7.255 2.164 1.00 0.00 C -ATOM 605 O2 U E 2 10.083 -7.702 2.408 1.00 0.00 O -ATOM 606 C3' U E 2 10.811 -9.028 -0.402 1.00 0.00 C -ATOM 607 H3' U E 2 11.281 -8.630 0.518 1.00 0.00 H -ATOM 608 C2' U E 2 9.823 -7.984 -0.996 1.00 0.00 C -ATOM 609 H2' U E 2 10.157 -6.944 -0.756 1.00 0.00 H -ATOM 610 O2' U E 2 9.475 -8.275 -2.330 1.00 0.00 O -ATOM 611 HO2' U E 2 9.087 -7.471 -2.675 1.00 0.00 H -ATOM 612 O3' U E 2 11.833 -9.621 -1.249 1.00 0.00 O -ATOM 613 P U E 3 13.318 -9.023 -1.248 1.00 0.00 P -ATOM 614 OP1 U E 3 13.960 -9.526 -2.484 1.00 0.00 O -ATOM 615 OP2 U E 3 13.862 -9.478 0.010 1.00 0.00 O -ATOM 616 O5' U E 3 13.316 -7.376 -1.204 1.00 0.00 O -ATOM 617 C5' U E 3 12.573 -6.589 -2.157 1.00 0.00 C -ATOM 618 H5' U E 3 11.744 -5.964 -1.638 1.00 0.00 H -ATOM 619 H5'' U E 3 12.032 -7.181 -2.910 1.00 0.00 H -ATOM 620 C4' U E 3 13.435 -5.590 -2.910 1.00 0.00 C -ATOM 621 H4' U E 3 14.270 -6.131 -3.369 1.00 0.00 H -ATOM 622 O4' U E 3 12.710 -4.798 -3.888 1.00 0.00 O -ATOM 623 C1' U E 3 12.715 -3.449 -3.515 1.00 0.00 C -ATOM 624 H1' U E 3 13.487 -3.038 -4.040 1.00 0.00 H -ATOM 625 N1 U E 3 11.520 -2.713 -3.956 1.00 0.00 N -ATOM 626 C6 U E 3 10.327 -2.745 -3.314 1.00 0.00 C -ATOM 627 H6 U E 3 10.294 -3.440 -2.479 1.00 0.00 H -ATOM 628 C5 U E 3 9.235 -1.989 -3.620 1.00 0.00 C -ATOM 629 H5 U E 3 8.365 -2.170 -3.073 1.00 0.00 H -ATOM 630 C4 U E 3 9.303 -1.018 -4.680 1.00 0.00 C -ATOM 631 O4 U E 3 8.438 -0.172 -4.972 1.00 0.00 O -ATOM 632 N3 U E 3 10.478 -1.124 -5.467 1.00 0.00 N -ATOM 633 H3 U E 3 10.516 -0.594 -6.256 1.00 0.00 H -ATOM 634 C2 U E 3 11.645 -1.910 -5.130 1.00 0.00 C -ATOM 635 O2 U E 3 12.552 -1.945 -5.931 1.00 0.00 O -ATOM 636 C3' U E 3 14.193 -4.521 -1.992 1.00 0.00 C -ATOM 637 H3' U E 3 14.250 -4.832 -0.950 1.00 0.00 H -ATOM 638 C2' U E 3 13.164 -3.339 -2.070 1.00 0.00 C -ATOM 639 H2' U E 3 12.265 -3.573 -1.524 1.00 0.00 H -ATOM 640 O2' U E 3 13.607 -2.087 -1.696 1.00 0.00 O -ATOM 641 HO2' U E 3 14.040 -2.245 -0.898 1.00 0.00 H -ATOM 642 O3' U E 3 15.491 -4.197 -2.593 1.00 0.00 O -ATOM 643 HO3' U E 3 16.036 -4.860 -2.166 1.00 0.00 H +ATOM 555 HO5' U E 1 5.670 -14.347 -2.260 1.00 0.00 H +ATOM 556 O5' U E 1 6.146 -14.435 -3.098 1.00 0.00 O +ATOM 557 C5' U E 1 6.423 -13.100 -3.670 1.00 0.00 C +ATOM 558 H5' U E 1 5.541 -12.467 -3.623 1.00 0.00 H +ATOM 559 H5'' U E 1 6.760 -13.270 -4.704 1.00 0.00 H +ATOM 560 C4' U E 1 7.600 -12.362 -3.011 1.00 0.00 C +ATOM 561 H4' U E 1 8.110 -11.814 -3.813 1.00 0.00 H +ATOM 562 O4' U E 1 7.081 -11.461 -2.051 1.00 0.00 O +ATOM 563 C1' U E 1 7.937 -11.599 -0.874 1.00 0.00 C +ATOM 564 H1' U E 1 8.888 -11.159 -1.205 1.00 0.00 H +ATOM 565 N1 U E 1 7.378 -10.808 0.355 1.00 0.00 N +ATOM 566 C6 U E 1 7.452 -9.421 0.267 1.00 0.00 C +ATOM 567 H6 U E 1 7.968 -9.010 -0.621 1.00 0.00 H +ATOM 568 C5 U E 1 7.074 -8.612 1.266 1.00 0.00 C +ATOM 569 H5 U E 1 7.275 -7.490 1.221 1.00 0.00 H +ATOM 570 C4 U E 1 6.584 -9.138 2.481 1.00 0.00 C +ATOM 571 O4 U E 1 6.399 -8.541 3.539 1.00 0.00 O +ATOM 572 N3 U E 1 6.154 -10.442 2.343 1.00 0.00 N +ATOM 573 H3 U E 1 5.547 -10.806 3.105 1.00 0.00 H +ATOM 574 C2 U E 1 6.587 -11.366 1.361 1.00 0.00 C +ATOM 575 O2 U E 1 6.307 -12.531 1.566 1.00 0.00 O +ATOM 576 C3' U E 1 8.604 -13.233 -2.261 1.00 0.00 C +ATOM 577 H3' U E 1 8.421 -14.327 -2.624 1.00 0.00 H +ATOM 578 C2' U E 1 8.222 -13.076 -0.751 1.00 0.00 C +ATOM 579 H2' U E 1 7.261 -13.536 -0.516 1.00 0.00 H +ATOM 580 O2' U E 1 9.292 -13.490 0.162 1.00 0.00 O +ATOM 581 HO2' U E 1 9.030 -13.280 1.030 1.00 0.00 H +ATOM 582 O3' U E 1 10.049 -13.011 -2.502 1.00 0.00 O +ATOM 583 P U E 2 10.650 -12.868 -3.956 1.00 0.00 P +ATOM 584 OP1 U E 2 9.780 -13.699 -4.871 1.00 0.00 O +ATOM 585 OP2 U E 2 12.091 -13.174 -3.917 1.00 0.00 O +ATOM 586 O5' U E 2 10.496 -11.289 -4.339 1.00 0.00 O +ATOM 587 C5' U E 2 11.348 -10.256 -3.745 1.00 0.00 C +ATOM 588 H5' U E 2 12.382 -10.375 -4.121 1.00 0.00 H +ATOM 589 H5'' U E 2 11.325 -10.400 -2.664 1.00 0.00 H +ATOM 590 C4' U E 2 10.855 -8.823 -4.237 1.00 0.00 C +ATOM 591 H4' U E 2 10.805 -8.731 -5.338 1.00 0.00 H +ATOM 592 O4' U E 2 9.578 -8.538 -3.690 1.00 0.00 O +ATOM 593 C1' U E 2 9.532 -7.067 -3.632 1.00 0.00 C +ATOM 594 H1' U E 2 9.091 -6.716 -4.516 1.00 0.00 H +ATOM 595 N1 U E 2 8.830 -6.516 -2.482 1.00 0.00 N +ATOM 596 C6 U E 2 7.810 -5.616 -2.654 1.00 0.00 C +ATOM 597 H6 U E 2 7.375 -5.388 -3.643 1.00 0.00 H +ATOM 598 C5 U E 2 7.264 -4.958 -1.596 1.00 0.00 C +ATOM 599 H5 U E 2 6.420 -4.286 -1.762 1.00 0.00 H +ATOM 600 C4 U E 2 7.771 -5.193 -0.234 1.00 0.00 C +ATOM 601 O4 U E 2 7.368 -4.692 0.828 1.00 0.00 O +ATOM 602 N3 U E 2 8.900 -5.958 -0.226 1.00 0.00 N +ATOM 603 H3 U E 2 9.432 -5.971 0.606 1.00 0.00 H +ATOM 604 C2 U E 2 9.407 -6.727 -1.240 1.00 0.00 C +ATOM 605 O2 U E 2 10.259 -7.531 -0.911 1.00 0.00 O +ATOM 606 C3' U E 2 11.888 -7.706 -3.725 1.00 0.00 C +ATOM 607 H3' U E 2 12.095 -7.877 -2.644 1.00 0.00 H +ATOM 608 C2' U E 2 10.934 -6.497 -3.754 1.00 0.00 C +ATOM 609 H2' U E 2 11.268 -5.853 -2.983 1.00 0.00 H +ATOM 610 O2' U E 2 11.011 -5.776 -4.989 1.00 0.00 O +ATOM 611 HO2' U E 2 10.287 -5.117 -5.026 1.00 0.00 H +ATOM 612 O3' U E 2 13.049 -7.698 -4.532 1.00 0.00 O +ATOM 613 P U E 3 14.535 -7.490 -3.771 1.00 0.00 P +ATOM 614 OP1 U E 3 15.545 -7.224 -4.808 1.00 0.00 O +ATOM 615 OP2 U E 3 14.721 -8.590 -2.793 1.00 0.00 O +ATOM 616 O5' U E 3 14.342 -6.097 -2.911 1.00 0.00 O +ATOM 617 C5' U E 3 13.862 -4.824 -3.454 1.00 0.00 C +ATOM 618 H5' U E 3 13.127 -4.395 -2.787 1.00 0.00 H +ATOM 619 H5'' U E 3 13.406 -4.918 -4.374 1.00 0.00 H +ATOM 620 C4' U E 3 14.997 -3.882 -3.756 1.00 0.00 C +ATOM 621 H4' U E 3 15.634 -4.366 -4.526 1.00 0.00 H +ATOM 622 O4' U E 3 14.431 -2.655 -4.249 1.00 0.00 O +ATOM 623 C1' U E 3 14.468 -1.686 -3.177 1.00 0.00 C +ATOM 624 H1' U E 3 15.182 -0.884 -3.422 1.00 0.00 H +ATOM 625 N1 U E 3 13.153 -1.013 -2.934 1.00 0.00 N +ATOM 626 C6 U E 3 11.915 -1.690 -2.941 1.00 0.00 C +ATOM 627 H6 U E 3 11.911 -2.703 -3.298 1.00 0.00 H +ATOM 628 C5 U E 3 10.723 -1.074 -2.670 1.00 0.00 C +ATOM 629 H5 U E 3 9.713 -1.511 -2.758 1.00 0.00 H +ATOM 630 C4 U E 3 10.734 0.305 -2.244 1.00 0.00 C +ATOM 631 O4 U E 3 9.796 1.030 -1.959 1.00 0.00 O +ATOM 632 N3 U E 3 11.951 0.922 -2.378 1.00 0.00 N +ATOM 633 H3 U E 3 11.895 1.882 -2.298 1.00 0.00 H +ATOM 634 C2 U E 3 13.125 0.389 -2.785 1.00 0.00 C +ATOM 635 O2 U E 3 14.099 1.160 -2.867 1.00 0.00 O +ATOM 636 C3' U E 3 15.856 -3.459 -2.536 1.00 0.00 C +ATOM 637 H3' U E 3 16.125 -4.299 -1.796 1.00 0.00 H +ATOM 638 C2' U E 3 15.017 -2.330 -1.870 1.00 0.00 C +ATOM 639 H2' U E 3 14.283 -2.803 -1.222 1.00 0.00 H +ATOM 640 O2' U E 3 15.851 -1.489 -1.042 1.00 0.00 O +ATOM 641 HO2' U E 3 16.391 -2.102 -0.449 1.00 0.00 H +ATOM 642 O3' U E 3 17.083 -3.027 -3.117 1.00 0.00 O +ATOM 643 HO3' U E 3 17.504 -3.782 -3.576 1.00 0.00 H TER 644 U E 3 ENDMDL END diff --git a/amber/test/cases/nucleic.03/test.json b/amber/test/cases/nucleic.03/test.json index ce678d93..b41f2332 100644 --- a/amber/test/cases/nucleic.03/test.json +++ b/amber/test/cases/nucleic.03/test.json @@ -1,58 +1,62 @@ -[ - [ - [ - "leaprc.RNA.OL3" +{ + "force_field_list": [ + [ + [ + "leaprc.RNA.OL3" + ], + [ + "RNA.OL3.xml" + ] ], [ - "RNA.OL3.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "leaprc.RNA.ROC" + [ + "leaprc.RNA.ROC" + ], + [ + "RNA.ROC.xml" + ] ], [ - "RNA.ROC.xml" + [ + "leaprc.RNA.YIL" + ], + [ + "RNA.YIL.xml" + ] ] ], - [ - [ - "leaprc.RNA.YIL" - ], - [ - "RNA.YIL.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/nucleic.03/test.pdb b/amber/test/cases/nucleic.03/test.pdb index e5eeffef..3bdf520f 100644 --- a/amber/test/cases/nucleic.03/test.pdb +++ b/amber/test/cases/nucleic.03/test.pdb @@ -1,1372 +1,1372 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 HO5' AN A 1 -1.653 11.289 -4.253 1.00 0.00 H -HETATM 2 O5' AN A 1 -2.043 10.740 -4.895 1.00 0.00 O -HETATM 3 C5' AN A 1 -2.140 9.367 -4.589 1.00 0.00 C -HETATM 4 H5' AN A 1 -1.685 9.048 -3.703 1.00 0.00 H -HETATM 5 H5'' AN A 1 -1.839 9.145 -5.510 1.00 0.00 H -HETATM 6 C4' AN A 1 -3.520 8.932 -4.258 1.00 0.00 C -HETATM 7 H4' AN A 1 -4.366 9.076 -4.959 1.00 0.00 H -HETATM 8 O4' AN A 1 -3.473 7.574 -4.405 1.00 0.00 O -HETATM 9 C1' AN A 1 -4.208 6.911 -3.270 1.00 0.00 C -HETATM 10 H1' AN A 1 -4.635 6.063 -3.544 1.00 0.00 H -HETATM 11 N9 AN A 1 -3.201 6.260 -2.326 1.00 0.00 N -HETATM 12 C8 AN A 1 -1.811 6.434 -2.340 1.00 0.00 C -HETATM 13 H8 AN A 1 -1.327 7.138 -2.938 1.00 0.00 H -HETATM 14 N7 AN A 1 -1.170 5.789 -1.406 1.00 0.00 N -HETATM 15 C5 AN A 1 -2.240 4.940 -0.917 1.00 0.00 C -HETATM 16 C6 AN A 1 -2.291 4.025 0.130 1.00 0.00 C -HETATM 17 N6 AN A 1 -1.200 3.596 0.872 1.00 0.00 N -HETATM 18 H61 AN A 1 -1.372 2.859 1.635 1.00 0.00 H -HETATM 19 H62 AN A 1 -0.208 3.946 0.616 1.00 0.00 H -HETATM 20 N1 AN A 1 -3.397 3.480 0.509 1.00 0.00 N -HETATM 21 C2 AN A 1 -4.523 3.816 -0.056 1.00 0.00 C -HETATM 22 H2 AN A 1 -5.344 3.379 0.471 1.00 0.00 H -HETATM 23 N3 AN A 1 -4.624 4.600 -1.174 1.00 0.00 N -HETATM 24 C4 AN A 1 -3.445 5.223 -1.436 1.00 0.00 C -HETATM 25 C3' AN A 1 -4.093 9.245 -2.809 1.00 0.00 C -HETATM 26 H3' AN A 1 -3.226 9.212 -2.155 1.00 0.00 H -HETATM 27 C2' AN A 1 -5.008 8.063 -2.633 1.00 0.00 C -HETATM 28 H2' AN A 1 -5.021 7.688 -1.667 1.00 0.00 H -HETATM 29 O2' AN A 1 -6.132 7.978 -3.282 1.00 0.00 O -HETATM 30 HO2' AN A 1 -7.074 7.727 -2.754 1.00 0.00 H -HETATM 31 O3' AN A 1 -4.573 10.484 -2.694 1.00 0.00 O -HETATM 32 HO3' AN A 1 -4.071 11.234 -2.705 1.00 0.00 H +HETATM 1 HO5' AN A 1 -7.716 8.561 0.096 1.00 0.00 H +HETATM 2 O5' AN A 1 -7.040 8.350 -0.565 1.00 0.00 O +HETATM 3 C5' AN A 1 -6.486 7.094 -0.332 1.00 0.00 C +HETATM 4 H5' AN A 1 -6.106 7.024 0.686 1.00 0.00 H +HETATM 5 H5'' AN A 1 -5.669 6.930 -1.061 1.00 0.00 H +HETATM 6 C4' AN A 1 -7.530 6.025 -0.708 1.00 0.00 C +HETATM 7 H4' AN A 1 -7.928 6.271 -1.695 1.00 0.00 H +HETATM 8 O4' AN A 1 -6.898 4.725 -0.575 1.00 0.00 O +HETATM 9 C1' AN A 1 -7.724 3.842 0.134 1.00 0.00 C +HETATM 10 H1' AN A 1 -8.427 3.348 -0.539 1.00 0.00 H +HETATM 11 N9 AN A 1 -6.938 2.740 0.802 1.00 0.00 N +HETATM 12 C8 AN A 1 -5.817 2.802 1.621 1.00 0.00 C +HETATM 13 H8 AN A 1 -5.481 3.787 1.934 1.00 0.00 H +HETATM 14 N7 AN A 1 -5.385 1.646 2.032 1.00 0.00 N +HETATM 15 C5 AN A 1 -6.261 0.760 1.424 1.00 0.00 C +HETATM 16 C6 AN A 1 -6.391 -0.679 1.473 1.00 0.00 C +HETATM 17 N6 AN A 1 -5.655 -1.498 2.230 1.00 0.00 N +HETATM 18 H61 AN A 1 -5.954 -2.423 2.469 1.00 0.00 H +HETATM 19 H62 AN A 1 -4.842 -1.124 2.615 1.00 0.00 H +HETATM 20 N1 AN A 1 -7.372 -1.289 0.796 1.00 0.00 N +HETATM 21 C2 AN A 1 -8.200 -0.541 0.060 1.00 0.00 C +HETATM 22 H2 AN A 1 -9.052 -1.066 -0.356 1.00 0.00 H +HETATM 23 N3 AN A 1 -8.229 0.768 -0.022 1.00 0.00 N +HETATM 24 C4 AN A 1 -7.216 1.381 0.682 1.00 0.00 C +HETATM 25 C3' AN A 1 -8.712 6.032 0.282 1.00 0.00 C +HETATM 26 H3' AN A 1 -8.679 6.904 0.932 1.00 0.00 H +HETATM 27 C2' AN A 1 -8.458 4.753 1.128 1.00 0.00 C +HETATM 28 H2' AN A 1 -7.721 5.022 1.873 1.00 0.00 H +HETATM 29 O2' AN A 1 -9.550 4.152 1.831 1.00 0.00 O +HETATM 30 HO2' AN A 1 -9.107 3.534 2.381 1.00 0.00 H +HETATM 31 O3' AN A 1 -9.935 6.061 -0.468 1.00 0.00 O +HETATM 32 HO3' AN A 1 -9.727 6.471 -1.284 1.00 0.00 H TER 33 AN A 1 -HETATM 34 HO5' CN B 1 -11.233 -1.320 -8.400 1.00 0.00 H -HETATM 35 O5' CN B 1 -10.491 -1.864 -8.604 1.00 0.00 O -HETATM 36 C5' CN B 1 -9.750 -0.662 -8.555 1.00 0.00 C -HETATM 37 H5' CN B 1 -9.791 -0.133 -7.686 1.00 0.00 H -HETATM 38 H5'' CN B 1 -9.946 -0.107 -9.572 1.00 0.00 H -HETATM 39 C4' CN B 1 -8.116 -0.973 -8.544 1.00 0.00 C -HETATM 40 H4' CN B 1 -7.735 -0.113 -8.841 1.00 0.00 H -HETATM 41 O4' CN B 1 -7.558 -1.254 -7.280 1.00 0.00 O -HETATM 42 C1' CN B 1 -6.186 -1.453 -7.422 1.00 0.00 C -HETATM 43 H1' CN B 1 -5.648 -0.486 -7.590 1.00 0.00 H -HETATM 44 N1 CN B 1 -5.554 -2.176 -6.195 1.00 0.00 N -HETATM 45 C6 CN B 1 -4.781 -1.427 -5.462 1.00 0.00 C -HETATM 46 H6 CN B 1 -4.722 -0.346 -5.635 1.00 0.00 H -HETATM 47 C5 CN B 1 -4.281 -1.874 -4.379 1.00 0.00 C -HETATM 48 H5 CN B 1 -3.758 -1.257 -3.643 1.00 0.00 H -HETATM 49 C4 CN B 1 -4.482 -3.277 -4.164 1.00 0.00 C -HETATM 50 N4 CN B 1 -3.980 -3.846 -3.051 1.00 0.00 N -HETATM 51 H41 CN B 1 -4.356 -4.749 -2.992 1.00 0.00 H -HETATM 52 H42 CN B 1 -3.700 -3.424 -2.169 1.00 0.00 H -HETATM 53 N3 CN B 1 -5.332 -4.075 -4.803 1.00 0.00 N -HETATM 54 C2 CN B 1 -5.814 -3.555 -5.925 1.00 0.00 C -HETATM 55 O2 CN B 1 -6.675 -4.168 -6.585 1.00 0.00 O -HETATM 56 C3' CN B 1 -7.522 -1.863 -9.474 1.00 0.00 C -HETATM 57 H3' CN B 1 -7.893 -2.897 -9.258 1.00 0.00 H -HETATM 58 C2' CN B 1 -6.138 -2.060 -8.896 1.00 0.00 C -HETATM 59 H2' CN B 1 -5.913 -3.127 -8.828 1.00 0.00 H -HETATM 60 O2' CN B 1 -4.988 -1.383 -9.540 1.00 0.00 O -HETATM 61 HO2' CN B 1 -4.757 -1.674 -10.446 1.00 0.00 H -HETATM 62 O3' CN B 1 -7.503 -1.467 -10.850 1.00 0.00 O -HETATM 63 HO3' CN B 1 -8.125 -1.765 -11.086 1.00 0.00 H +HETATM 34 HO5' CN B 1 -9.592 -7.131 -1.458 1.00 0.00 H +HETATM 35 O5' CN B 1 -9.793 -6.224 -1.161 1.00 0.00 O +HETATM 36 C5' CN B 1 -8.476 -5.551 -0.958 1.00 0.00 C +HETATM 37 H5' CN B 1 -8.716 -4.548 -0.596 1.00 0.00 H +HETATM 38 H5'' CN B 1 -7.899 -5.584 -1.868 1.00 0.00 H +HETATM 39 C4' CN B 1 -7.628 -6.256 0.181 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.793 -7.308 0.110 1.00 0.00 H +HETATM 41 O4' CN B 1 -6.256 -6.008 0.106 1.00 0.00 O +HETATM 42 C1' CN B 1 -5.789 -5.291 1.222 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.469 -5.954 2.047 1.00 0.00 H +HETATM 44 N1 CN B 1 -4.649 -4.376 0.863 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.743 -3.309 -0.004 1.00 0.00 C +HETATM 46 H6 CN B 1 -5.653 -3.200 -0.523 1.00 0.00 H +HETATM 47 C5 CN B 1 -3.700 -2.434 -0.203 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.730 -1.537 -0.826 1.00 0.00 H +HETATM 49 C4 CN B 1 -2.595 -2.659 0.661 1.00 0.00 C +HETATM 50 N4 CN B 1 -1.649 -1.806 0.648 1.00 0.00 N +HETATM 51 H41 CN B 1 -0.889 -1.938 1.310 1.00 0.00 H +HETATM 52 H42 CN B 1 -1.705 -0.840 0.237 1.00 0.00 H +HETATM 53 N3 CN B 1 -2.419 -3.725 1.433 1.00 0.00 N +HETATM 54 C2 CN B 1 -3.436 -4.595 1.536 1.00 0.00 C +HETATM 55 O2 CN B 1 -3.254 -5.485 2.405 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.074 -5.764 1.653 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.105 -5.346 1.654 1.00 0.00 H +HETATM 58 C2' CN B 1 -7.015 -4.688 1.829 1.00 0.00 C +HETATM 59 H2' CN B 1 -7.374 -3.873 1.207 1.00 0.00 H +HETATM 60 O2' CN B 1 -6.792 -4.255 3.143 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.732 -4.954 3.763 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.054 -6.889 2.496 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.972 -7.227 2.571 1.00 0.00 H TER 64 CN B 1 -HETATM 65 HO5' GN C 1 -3.180 -2.490 -1.334 1.00 0.00 H -HETATM 66 O5' GN C 1 -2.459 -2.495 -0.788 1.00 0.00 O -HETATM 67 C5' GN C 1 -2.817 -3.106 0.440 1.00 0.00 C -HETATM 68 H5' GN C 1 -3.968 -2.613 0.492 1.00 0.00 H -HETATM 69 H5'' GN C 1 -2.155 -2.693 1.397 1.00 0.00 H -HETATM 70 C4' GN C 1 -3.085 -4.673 0.339 1.00 0.00 C -HETATM 71 H4' GN C 1 -2.474 -5.064 -0.522 1.00 0.00 H -HETATM 72 O4' GN C 1 -2.867 -5.241 1.569 1.00 0.00 O -HETATM 73 C1' GN C 1 -3.932 -6.077 1.921 1.00 0.00 C -HETATM 74 H1' GN C 1 -3.933 -6.997 1.315 1.00 0.00 H -HETATM 75 N9 GN C 1 -3.850 -6.521 3.337 1.00 0.00 N -HETATM 76 C8 GN C 1 -4.078 -7.780 3.830 1.00 0.00 C -HETATM 77 H8 GN C 1 -4.286 -8.674 3.325 1.00 0.00 H -HETATM 78 N7 GN C 1 -3.999 -7.845 5.079 1.00 0.00 N -HETATM 79 C5 GN C 1 -3.819 -6.511 5.555 1.00 0.00 C -HETATM 80 C6 GN C 1 -3.997 -5.878 6.840 1.00 0.00 C -HETATM 81 O6 GN C 1 -4.201 -6.397 7.943 1.00 0.00 O -HETATM 82 N1 GN C 1 -3.985 -4.497 6.720 1.00 0.00 N -HETATM 83 H1 GN C 1 -3.573 -3.989 7.505 1.00 0.00 H -HETATM 84 C2 GN C 1 -3.822 -3.794 5.611 1.00 0.00 C -HETATM 85 N2 GN C 1 -3.658 -2.538 5.562 1.00 0.00 N -HETATM 86 H21 GN C 1 -3.600 -2.102 6.371 1.00 0.00 H -HETATM 87 H22 GN C 1 -3.505 -2.148 4.673 1.00 0.00 H -HETATM 88 N3 GN C 1 -3.821 -4.346 4.448 1.00 0.00 N -HETATM 89 C4 GN C 1 -3.850 -5.758 4.425 1.00 0.00 C -HETATM 90 C3' GN C 1 -4.717 -4.838 0.053 1.00 0.00 C -HETATM 91 H3' GN C 1 -5.327 -4.095 -0.388 1.00 0.00 H -HETATM 92 C2' GN C 1 -5.134 -5.248 1.505 1.00 0.00 C -HETATM 93 H2' GN C 1 -5.254 -4.338 2.287 1.00 0.00 H -HETATM 94 O2' GN C 1 -6.308 -6.026 1.393 1.00 0.00 O -HETATM 95 HO2' GN C 1 -6.956 -5.684 0.883 1.00 0.00 H -HETATM 96 O3' GN C 1 -4.609 -6.060 -0.858 1.00 0.00 O -HETATM 97 HO3' GN C 1 -5.579 -6.107 -1.312 1.00 0.00 H +HETATM 65 HO5' GN C 1 -1.728 5.227 -9.283 1.00 0.00 H +HETATM 66 O5' GN C 1 -1.456 5.217 -8.357 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.579 5.085 -7.496 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.288 5.872 -7.781 1.00 0.00 H +HETATM 69 H5'' GN C 1 -2.292 5.257 -6.434 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.207 3.642 -7.546 1.00 0.00 C +HETATM 71 H4' GN C 1 -3.211 3.291 -8.592 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.516 2.699 -6.802 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.337 1.663 -6.346 1.00 0.00 C +HETATM 74 H1' GN C 1 -3.155 0.749 -6.900 1.00 0.00 H +HETATM 75 N9 GN C 1 -2.903 1.293 -4.950 1.00 0.00 N +HETATM 76 C8 GN C 1 -2.229 0.171 -4.548 1.00 0.00 C +HETATM 77 H8 GN C 1 -1.871 -0.540 -5.294 1.00 0.00 H +HETATM 78 N7 GN C 1 -2.028 0.095 -3.264 1.00 0.00 N +HETATM 79 C5 GN C 1 -2.671 1.232 -2.773 1.00 0.00 C +HETATM 80 C6 GN C 1 -2.827 1.680 -1.478 1.00 0.00 C +HETATM 81 O6 GN C 1 -2.427 1.139 -0.435 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.486 2.858 -1.318 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.558 3.294 -0.413 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.831 3.603 -2.402 1.00 0.00 C +HETATM 85 N2 GN C 1 -4.350 4.747 -2.150 1.00 0.00 N +HETATM 86 H21 GN C 1 -4.368 5.121 -1.208 1.00 0.00 H +HETATM 87 H22 GN C 1 -4.642 5.329 -2.890 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.755 3.225 -3.668 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.172 1.978 -3.826 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.599 3.570 -6.963 1.00 0.00 C +HETATM 91 H3' GN C 1 -4.526 3.966 -5.950 1.00 0.00 H +HETATM 92 C2' GN C 1 -4.751 2.063 -6.635 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.452 2.020 -5.813 1.00 0.00 H +HETATM 94 O2' GN C 1 -5.229 1.315 -7.778 1.00 0.00 O +HETATM 95 HO2' GN C 1 -6.149 1.534 -7.923 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.677 4.179 -7.690 1.00 0.00 O +HETATM 97 HO3' GN C 1 -6.531 4.148 -7.248 1.00 0.00 H TER 98 GN C 1 -HETATM 99 HO5' UN D 1 -11.516 0.797 3.528 1.00 0.00 H -HETATM 100 O5' UN D 1 -10.964 1.824 3.600 1.00 0.00 O -HETATM 101 C5' UN D 1 -9.593 1.519 3.468 1.00 0.00 C -HETATM 102 H5' UN D 1 -9.129 2.496 3.152 1.00 0.00 H -HETATM 103 H5'' UN D 1 -9.438 0.932 2.659 1.00 0.00 H -HETATM 104 C4' UN D 1 -9.003 0.966 4.827 1.00 0.00 C -HETATM 105 H4' UN D 1 -9.788 0.220 5.137 1.00 0.00 H -HETATM 106 O4' UN D 1 -7.610 0.620 4.642 1.00 0.00 O -HETATM 107 C1' UN D 1 -6.826 1.418 5.550 1.00 0.00 C -HETATM 108 H1' UN D 1 -6.688 0.825 6.471 1.00 0.00 H -HETATM 109 N1 UN D 1 -5.506 1.616 4.901 1.00 0.00 N -HETATM 110 C6 UN D 1 -4.440 0.946 5.489 1.00 0.00 C -HETATM 111 H6 UN D 1 -4.679 0.377 6.387 1.00 0.00 H -HETATM 112 C5 UN D 1 -3.179 1.024 4.901 1.00 0.00 C -HETATM 113 H5 UN D 1 -2.248 0.468 5.284 1.00 0.00 H -HETATM 114 C4 UN D 1 -2.942 1.748 3.711 1.00 0.00 C -HETATM 115 O4 UN D 1 -1.855 1.895 3.202 1.00 0.00 O -HETATM 116 N3 UN D 1 -4.048 2.432 3.186 1.00 0.00 N -HETATM 117 H3 UN D 1 -4.140 2.741 2.189 1.00 0.00 H -HETATM 118 C2 UN D 1 -5.358 2.273 3.699 1.00 0.00 C -HETATM 119 O2 UN D 1 -6.273 2.927 3.091 1.00 0.00 O -HETATM 120 C3' UN D 1 -9.110 2.019 5.992 1.00 0.00 C -HETATM 121 H3' UN D 1 -10.021 2.609 5.880 1.00 0.00 H -HETATM 122 C2' UN D 1 -7.686 2.693 5.907 1.00 0.00 C -HETATM 123 H2' UN D 1 -7.562 3.350 5.063 1.00 0.00 H -HETATM 124 O2' UN D 1 -7.146 3.236 7.084 1.00 0.00 O -HETATM 125 HO2' UN D 1 -5.984 3.553 6.819 1.00 0.00 H -HETATM 126 O3' UN D 1 -9.402 1.380 7.202 1.00 0.00 O -HETATM 127 HO3' UN D 1 -8.569 1.325 7.733 1.00 0.00 H +HETATM 99 HO5' UN D 1 0.934 7.197 0.806 1.00 0.00 H +HETATM 100 O5' UN D 1 0.036 6.827 0.791 1.00 0.00 O +HETATM 101 C5' UN D 1 0.038 5.438 1.055 1.00 0.00 C +HETATM 102 H5' UN D 1 0.137 5.253 2.124 1.00 0.00 H +HETATM 103 H5'' UN D 1 0.892 4.969 0.591 1.00 0.00 H +HETATM 104 C4' UN D 1 -1.250 4.655 0.727 1.00 0.00 C +HETATM 105 H4' UN D 1 -1.447 4.719 -0.341 1.00 0.00 H +HETATM 106 O4' UN D 1 -1.093 3.275 1.064 1.00 0.00 O +HETATM 107 C1' UN D 1 -2.084 2.984 2.068 1.00 0.00 C +HETATM 108 H1' UN D 1 -2.953 2.715 1.458 1.00 0.00 H +HETATM 109 N1 UN D 1 -1.662 1.933 3.024 1.00 0.00 N +HETATM 110 C6 UN D 1 -2.344 0.697 2.994 1.00 0.00 C +HETATM 111 H6 UN D 1 -3.090 0.545 2.238 1.00 0.00 H +HETATM 112 C5 UN D 1 -2.134 -0.183 3.952 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.503 -1.174 3.832 1.00 0.00 H +HETATM 114 C4 UN D 1 -1.156 0.053 4.994 1.00 0.00 C +HETATM 115 O4 UN D 1 -0.839 -0.729 5.903 1.00 0.00 O +HETATM 116 N3 UN D 1 -0.392 1.189 4.881 1.00 0.00 N +HETATM 117 H3 UN D 1 0.346 1.338 5.513 1.00 0.00 H +HETATM 118 C2 UN D 1 -0.598 2.130 3.904 1.00 0.00 C +HETATM 119 O2 UN D 1 0.255 3.047 3.825 1.00 0.00 O +HETATM 120 C3' UN D 1 -2.457 5.162 1.459 1.00 0.00 C +HETATM 121 H3' UN D 1 -2.294 6.193 1.601 1.00 0.00 H +HETATM 122 C2' UN D 1 -2.419 4.284 2.701 1.00 0.00 C +HETATM 123 H2' UN D 1 -1.638 4.638 3.293 1.00 0.00 H +HETATM 124 O2' UN D 1 -3.580 4.226 3.527 1.00 0.00 O +HETATM 125 HO2' UN D 1 -4.336 4.098 2.969 1.00 0.00 H +HETATM 126 O3' UN D 1 -3.586 4.970 0.609 1.00 0.00 O +HETATM 127 HO3' UN D 1 -4.296 5.033 1.192 1.00 0.00 H TER 128 UN D 1 -HETATM 129 HOP3 OHE E 1 9.335 10.551 7.415 1.00 0.00 H -HETATM 130 OP3 OHE E 1 9.746 10.090 7.032 1.00 0.00 O -ATOM 131 P A E 2 9.839 10.586 5.542 1.00 0.00 P -ATOM 132 OP1 A E 2 10.849 9.683 4.881 1.00 0.00 O -ATOM 133 OP2 A E 2 10.151 12.089 5.641 1.00 0.00 O -ATOM 134 O5' A E 2 8.349 10.462 4.817 1.00 0.00 O -ATOM 135 C5' A E 2 7.753 9.220 4.423 1.00 0.00 C -ATOM 136 H5' A E 2 7.458 8.769 5.258 1.00 0.00 H -ATOM 137 H5'' A E 2 8.274 8.474 3.743 1.00 0.00 H -ATOM 138 C4' A E 2 6.512 9.553 3.503 1.00 0.00 C -ATOM 139 H4' A E 2 6.944 9.970 2.767 1.00 0.00 H -ATOM 140 O4' A E 2 5.852 8.272 3.289 1.00 0.00 O -ATOM 141 C1' A E 2 4.473 8.428 3.745 1.00 0.00 C -ATOM 142 H1' A E 2 3.792 8.993 3.115 1.00 0.00 H -ATOM 143 N9 A E 2 3.828 7.192 4.044 1.00 0.00 N -ATOM 144 C8 A E 2 4.029 6.221 4.934 1.00 0.00 C -ATOM 145 H8 A E 2 4.594 6.456 5.932 1.00 0.00 H -ATOM 146 N7 A E 2 3.507 5.105 4.757 1.00 0.00 N -ATOM 147 C5 A E 2 2.903 5.279 3.545 1.00 0.00 C -ATOM 148 C6 A E 2 1.918 4.432 2.827 1.00 0.00 C -ATOM 149 N6 A E 2 1.626 3.239 3.173 1.00 0.00 N -ATOM 150 H61 A E 2 0.998 2.564 2.555 1.00 0.00 H -ATOM 151 H62 A E 2 2.288 2.681 3.742 1.00 0.00 H -ATOM 152 N1 A E 2 1.467 4.848 1.644 1.00 0.00 N -ATOM 153 C2 A E 2 1.769 6.106 1.285 1.00 0.00 C -ATOM 154 H2 A E 2 1.283 6.308 0.367 1.00 0.00 H -ATOM 155 N3 A E 2 2.525 6.961 1.902 1.00 0.00 N -ATOM 156 C4 A E 2 3.032 6.516 3.058 1.00 0.00 C -ATOM 157 C3' A E 2 5.503 10.402 4.458 1.00 0.00 C -ATOM 158 H3' A E 2 6.155 10.914 5.263 1.00 0.00 H -ATOM 159 C2' A E 2 4.655 9.279 5.046 1.00 0.00 C -ATOM 160 H2' A E 2 5.091 8.620 5.696 1.00 0.00 H -ATOM 161 O2' A E 2 3.453 9.632 5.620 1.00 0.00 O -ATOM 162 HO2' A E 2 2.945 10.399 4.943 1.00 0.00 H -ATOM 163 O3' A E 2 4.752 11.266 3.608 1.00 0.00 O -ATOM 164 HO3' A E 2 4.329 10.779 2.845 1.00 0.00 H +HETATM 129 HOP3 OHE E 1 -1.823 -12.187 -9.270 1.00 0.00 H +HETATM 130 OP3 OHE E 1 -1.677 -12.645 -10.097 1.00 0.00 O +ATOM 131 P A E 2 -0.181 -12.148 -10.466 1.00 0.00 P +ATOM 132 OP1 A E 2 -0.038 -12.703 -11.831 1.00 0.00 O +ATOM 133 OP2 A E 2 0.821 -12.457 -9.451 1.00 0.00 O +ATOM 134 O5' A E 2 -0.321 -10.527 -10.564 1.00 0.00 O +ATOM 135 C5' A E 2 -0.301 -9.754 -9.384 1.00 0.00 C +ATOM 136 H5' A E 2 0.648 -9.827 -8.908 1.00 0.00 H +ATOM 137 H5'' A E 2 -0.989 -10.158 -8.630 1.00 0.00 H +ATOM 138 C4' A E 2 -0.696 -8.356 -9.678 1.00 0.00 C +ATOM 139 H4' A E 2 -1.678 -8.363 -10.101 1.00 0.00 H +ATOM 140 O4' A E 2 -0.718 -7.528 -8.505 1.00 0.00 O +ATOM 141 C1' A E 2 -0.028 -6.282 -8.873 1.00 0.00 C +ATOM 142 H1' A E 2 -0.665 -5.694 -9.562 1.00 0.00 H +ATOM 143 N9 A E 2 0.481 -5.413 -7.725 1.00 0.00 N +ATOM 144 C8 A E 2 1.766 -5.032 -7.359 1.00 0.00 C +ATOM 145 H8 A E 2 2.647 -5.348 -7.934 1.00 0.00 H +ATOM 146 N7 A E 2 1.826 -4.060 -6.465 1.00 0.00 N +ATOM 147 C5 A E 2 0.491 -3.857 -6.091 1.00 0.00 C +ATOM 148 C6 A E 2 -0.107 -2.970 -5.205 1.00 0.00 C +ATOM 149 N6 A E 2 0.566 -2.198 -4.339 1.00 0.00 N +ATOM 150 H61 A E 2 -0.078 -1.571 -3.907 1.00 0.00 H +ATOM 151 H62 A E 2 1.564 -2.119 -4.257 1.00 0.00 H +ATOM 152 N1 A E 2 -1.426 -2.911 -5.102 1.00 0.00 N +ATOM 153 C2 A E 2 -2.135 -3.655 -5.944 1.00 0.00 C +ATOM 154 H2 A E 2 -3.204 -3.492 -5.899 1.00 0.00 H +ATOM 155 N3 A E 2 -1.716 -4.610 -6.779 1.00 0.00 N +ATOM 156 C4 A E 2 -0.341 -4.699 -6.832 1.00 0.00 C +ATOM 157 C3' A E 2 0.249 -7.627 -10.704 1.00 0.00 C +ATOM 158 H3' A E 2 0.841 -8.414 -11.229 1.00 0.00 H +ATOM 159 C2' A E 2 1.079 -6.766 -9.723 1.00 0.00 C +ATOM 160 H2' A E 2 1.714 -7.448 -9.224 1.00 0.00 H +ATOM 161 O2' A E 2 1.941 -5.784 -10.343 1.00 0.00 O +ATOM 162 HO2' A E 2 2.611 -6.234 -10.853 1.00 0.00 H +ATOM 163 O3' A E 2 -0.459 -6.848 -11.631 1.00 0.00 O +ATOM 164 HO3' A E 2 0.098 -6.419 -12.256 1.00 0.00 H TER 165 A E 2 -HETATM 166 HOP3 OHE F 1 -3.435 -3.713 9.906 1.00 0.00 H -HETATM 167 OP3 OHE F 1 -2.698 -3.286 8.998 1.00 0.00 O -ATOM 168 P C F 2 -2.397 -1.751 8.992 1.00 0.00 P -ATOM 169 OP1 C F 2 -2.450 -1.172 10.427 1.00 0.00 O -ATOM 170 OP2 C F 2 -3.394 -1.225 7.997 1.00 0.00 O -ATOM 171 O5' C F 2 -0.985 -1.688 8.335 1.00 0.00 O -ATOM 172 C5' C F 2 -0.612 -1.929 7.006 1.00 0.00 C -ATOM 173 H5' C F 2 -1.112 -1.205 6.327 1.00 0.00 H -ATOM 174 H5'' C F 2 -0.824 -2.992 6.697 1.00 0.00 H -ATOM 175 C4' C F 2 0.889 -1.876 6.986 1.00 0.00 C -ATOM 176 H4' C F 2 1.198 -2.662 7.821 1.00 0.00 H -ATOM 177 O4' C F 2 1.259 -2.303 5.673 1.00 0.00 O -ATOM 178 C1' C F 2 1.765 -1.137 4.964 1.00 0.00 C -ATOM 179 H1' C F 2 2.826 -1.186 4.959 1.00 0.00 H -ATOM 180 N1 C F 2 1.394 -1.207 3.451 1.00 0.00 N -ATOM 181 C6 C F 2 0.424 -0.430 2.886 1.00 0.00 C -ATOM 182 H6 C F 2 -0.066 0.276 3.592 1.00 0.00 H -ATOM 183 C5 C F 2 0.115 -0.565 1.584 1.00 0.00 C -ATOM 184 H5 C F 2 -0.706 -0.144 1.115 1.00 0.00 H -ATOM 185 C4 C F 2 0.788 -1.667 0.855 1.00 0.00 C -ATOM 186 N4 C F 2 0.504 -1.923 -0.315 1.00 0.00 N -ATOM 187 H41 C F 2 1.120 -2.530 -0.888 1.00 0.00 H -ATOM 188 H42 C F 2 -0.447 -1.609 -0.737 1.00 0.00 H -ATOM 189 N3 C F 2 1.789 -2.329 1.391 1.00 0.00 N -ATOM 190 C2 C F 2 2.130 -2.135 2.728 1.00 0.00 C -ATOM 191 O2 C F 2 3.065 -2.776 3.155 1.00 0.00 O -ATOM 192 C3' C F 2 1.637 -0.576 7.273 1.00 0.00 C -ATOM 193 H3' C F 2 1.098 0.031 7.979 1.00 0.00 H -ATOM 194 C2' C F 2 1.456 0.044 5.828 1.00 0.00 C -ATOM 195 H2' C F 2 0.416 0.409 5.858 1.00 0.00 H -ATOM 196 O2' C F 2 2.421 1.070 5.696 1.00 0.00 O -ATOM 197 HO2' C F 2 2.080 2.030 6.095 1.00 0.00 H -ATOM 198 O3' C F 2 2.914 -0.864 7.733 1.00 0.00 O -ATOM 199 HO3' C F 2 3.462 -0.115 7.786 1.00 0.00 H +HETATM 166 HOP3 OHE F 1 -3.240 4.654 14.607 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.980 5.175 15.342 1.00 0.00 O +ATOM 168 P C F 2 -1.525 4.781 15.857 1.00 0.00 P +ATOM 169 OP1 C F 2 -1.555 3.267 15.913 1.00 0.00 O +ATOM 170 OP2 C F 2 -1.171 5.503 17.098 1.00 0.00 O +ATOM 171 O5' C F 2 -0.639 5.335 14.622 1.00 0.00 O +ATOM 172 C5' C F 2 -0.339 4.608 13.463 1.00 0.00 C +ATOM 173 H5' C F 2 -1.221 4.404 12.878 1.00 0.00 H +ATOM 174 H5'' C F 2 0.123 3.661 13.765 1.00 0.00 H +ATOM 175 C4' C F 2 0.714 5.395 12.580 1.00 0.00 C +ATOM 176 H4' C F 2 1.532 5.503 13.196 1.00 0.00 H +ATOM 177 O4' C F 2 1.158 4.638 11.441 1.00 0.00 O +ATOM 178 C1' C F 2 1.459 5.586 10.411 1.00 0.00 C +ATOM 179 H1' C F 2 2.232 6.236 10.671 1.00 0.00 H +ATOM 180 N1 C F 2 1.726 5.001 9.028 1.00 0.00 N +ATOM 181 C6 C F 2 0.754 4.922 8.024 1.00 0.00 C +ATOM 182 H6 C F 2 -0.225 5.385 8.205 1.00 0.00 H +ATOM 183 C5 C F 2 0.937 4.368 6.787 1.00 0.00 C +ATOM 184 H5 C F 2 0.134 4.424 6.067 1.00 0.00 H +ATOM 185 C4 C F 2 2.228 3.721 6.620 1.00 0.00 C +ATOM 186 N4 C F 2 2.448 3.093 5.514 1.00 0.00 N +ATOM 187 H41 C F 2 3.381 2.837 5.389 1.00 0.00 H +ATOM 188 H42 C F 2 1.789 3.089 4.760 1.00 0.00 H +ATOM 189 N3 C F 2 3.157 3.759 7.534 1.00 0.00 N +ATOM 190 C2 C F 2 2.954 4.376 8.703 1.00 0.00 C +ATOM 191 O2 C F 2 3.921 4.336 9.484 1.00 0.00 O +ATOM 192 C3' C F 2 0.301 6.793 12.046 1.00 0.00 C +ATOM 193 H3' C F 2 -0.627 7.160 12.441 1.00 0.00 H +ATOM 194 C2' C F 2 0.245 6.476 10.525 1.00 0.00 C +ATOM 195 H2' C F 2 -0.603 5.841 10.340 1.00 0.00 H +ATOM 196 O2' C F 2 0.166 7.618 9.679 1.00 0.00 O +ATOM 197 HO2' C F 2 -0.002 7.352 8.796 1.00 0.00 H +ATOM 198 O3' C F 2 1.308 7.675 12.355 1.00 0.00 O +ATOM 199 HO3' C F 2 1.861 7.688 11.591 1.00 0.00 H TER 200 C F 2 -HETATM 201 HOP3 OHE G 1 9.960 -11.548 -1.483 1.00 0.00 H -HETATM 202 OP3 OHE G 1 10.247 -12.427 -1.339 1.00 0.00 O -ATOM 203 P G G 2 9.885 -12.689 0.238 1.00 0.00 P -ATOM 204 OP1 G G 2 10.679 -11.620 0.871 1.00 0.00 O -ATOM 205 OP2 G G 2 10.149 -14.115 0.435 1.00 0.00 O -ATOM 206 O5' G G 2 8.290 -12.460 0.360 1.00 0.00 O -ATOM 207 C5' G G 2 7.752 -11.066 0.334 1.00 0.00 C -ATOM 208 H5' G G 2 8.335 -10.389 -0.363 1.00 0.00 H -ATOM 209 H5'' G G 2 8.112 -10.396 1.144 1.00 0.00 H -ATOM 210 C4' G G 2 6.268 -10.927 0.736 1.00 0.00 C -ATOM 211 H4' G G 2 6.406 -11.145 1.809 1.00 0.00 H -ATOM 212 O4' G G 2 5.795 -9.607 0.643 1.00 0.00 O -ATOM 213 C1' G G 2 4.534 -9.682 -0.023 1.00 0.00 C -ATOM 214 H1' G G 2 3.839 -9.762 0.695 1.00 0.00 H -ATOM 215 N9 G G 2 4.231 -8.394 -0.675 1.00 0.00 N -ATOM 216 C8 G G 2 3.988 -8.131 -1.984 1.00 0.00 C -ATOM 217 H8 G G 2 4.781 -8.604 -2.628 1.00 0.00 H -ATOM 218 N7 G G 2 3.534 -7.001 -2.317 1.00 0.00 N -ATOM 219 C5 G G 2 3.403 -6.411 -1.091 1.00 0.00 C -ATOM 220 C6 G G 2 2.777 -5.153 -0.797 1.00 0.00 C -ATOM 221 O6 G G 2 2.336 -4.277 -1.536 1.00 0.00 O -ATOM 222 N1 G G 2 2.714 -4.932 0.537 1.00 0.00 N -ATOM 223 H1 G G 2 2.522 -4.026 0.692 1.00 0.00 H -ATOM 224 C2 G G 2 3.010 -5.873 1.570 1.00 0.00 C -ATOM 225 N2 G G 2 2.866 -5.502 2.758 1.00 0.00 N -ATOM 226 H21 G G 2 2.676 -4.469 2.849 1.00 0.00 H -ATOM 227 H22 G G 2 2.901 -6.142 3.529 1.00 0.00 H -ATOM 228 N3 G G 2 3.519 -7.019 1.293 1.00 0.00 N -ATOM 229 C4 G G 2 3.707 -7.244 -0.104 1.00 0.00 C -ATOM 230 C3' G G 2 5.388 -11.806 -0.172 1.00 0.00 C -ATOM 231 H3' G G 2 6.147 -12.349 -0.927 1.00 0.00 H -ATOM 232 C2' G G 2 4.752 -10.785 -1.102 1.00 0.00 C -ATOM 233 H2' G G 2 5.527 -10.320 -1.673 1.00 0.00 H -ATOM 234 O2' G G 2 3.738 -11.193 -2.018 1.00 0.00 O -ATOM 235 HO2' G G 2 2.936 -10.724 -1.553 1.00 0.00 H -ATOM 236 O3' G G 2 4.438 -12.614 0.722 1.00 0.00 O -ATOM 237 HO3' G G 2 3.725 -11.948 0.506 1.00 0.00 H +HETATM 201 HOP3 OHE G 1 11.501 -10.095 2.062 1.00 0.00 H +HETATM 202 OP3 OHE G 1 12.083 -10.021 2.804 1.00 0.00 O +ATOM 203 P G G 2 13.117 -8.833 2.592 1.00 0.00 P +ATOM 204 OP1 G G 2 13.291 -8.652 1.110 1.00 0.00 O +ATOM 205 OP2 G G 2 14.304 -9.060 3.431 1.00 0.00 O +ATOM 206 O5' G G 2 12.324 -7.531 3.156 1.00 0.00 O +ATOM 207 C5' G G 2 11.264 -6.895 2.516 1.00 0.00 C +ATOM 208 H5' G G 2 10.634 -7.680 2.192 1.00 0.00 H +ATOM 209 H5'' G G 2 11.675 -6.402 1.656 1.00 0.00 H +ATOM 210 C4' G G 2 10.574 -5.872 3.358 1.00 0.00 C +ATOM 211 H4' G G 2 11.391 -5.120 3.676 1.00 0.00 H +ATOM 212 O4' G G 2 9.607 -5.124 2.621 1.00 0.00 O +ATOM 213 C1' G G 2 8.487 -4.934 3.463 1.00 0.00 C +ATOM 214 H1' G G 2 8.735 -4.024 4.093 1.00 0.00 H +ATOM 215 N9 G G 2 7.233 -4.613 2.705 1.00 0.00 N +ATOM 216 C8 G G 2 6.088 -5.334 2.659 1.00 0.00 C +ATOM 217 H8 G G 2 5.977 -6.285 3.159 1.00 0.00 H +ATOM 218 N7 G G 2 5.206 -4.860 1.864 1.00 0.00 N +ATOM 219 C5 G G 2 5.760 -3.639 1.435 1.00 0.00 C +ATOM 220 C6 G G 2 5.256 -2.629 0.544 1.00 0.00 C +ATOM 221 O6 G G 2 4.298 -2.563 -0.185 1.00 0.00 O +ATOM 222 N1 G G 2 6.155 -1.544 0.506 1.00 0.00 N +ATOM 223 H1 G G 2 5.796 -0.772 0.022 1.00 0.00 H +ATOM 224 C2 G G 2 7.383 -1.494 1.061 1.00 0.00 C +ATOM 225 N2 G G 2 8.118 -0.465 0.837 1.00 0.00 N +ATOM 226 H21 G G 2 7.825 0.232 0.131 1.00 0.00 H +ATOM 227 H22 G G 2 9.025 -0.408 1.334 1.00 0.00 H +ATOM 228 N3 G G 2 7.873 -2.403 1.874 1.00 0.00 N +ATOM 229 C4 G G 2 7.012 -3.504 1.983 1.00 0.00 C +ATOM 230 C3' G G 2 9.963 -6.478 4.642 1.00 0.00 C +ATOM 231 H3' G G 2 10.140 -7.555 4.730 1.00 0.00 H +ATOM 232 C2' G G 2 8.462 -6.308 4.236 1.00 0.00 C +ATOM 233 H2' G G 2 8.279 -7.123 3.552 1.00 0.00 H +ATOM 234 O2' G G 2 7.471 -6.412 5.253 1.00 0.00 O +ATOM 235 HO2' G G 2 7.410 -7.347 5.435 1.00 0.00 H +ATOM 236 O3' G G 2 10.337 -5.740 5.777 1.00 0.00 O +ATOM 237 HO3' G G 2 9.640 -5.479 6.368 1.00 0.00 H TER 238 G G 2 -HETATM 239 HOP3 OHE H 1 6.967 -2.352 -12.352 1.00 0.00 H -HETATM 240 OP3 OHE H 1 8.102 -2.488 -12.456 1.00 0.00 O -ATOM 241 P U H 2 8.713 -0.943 -12.592 1.00 0.00 P -ATOM 242 OP1 U H 2 8.221 -0.360 -13.857 1.00 0.00 O -ATOM 243 OP2 U H 2 10.138 -0.997 -12.355 1.00 0.00 O -ATOM 244 O5' U H 2 8.098 -0.008 -11.407 1.00 0.00 O -ATOM 245 C5' U H 2 6.770 0.409 -11.480 1.00 0.00 C -ATOM 246 H5' U H 2 6.168 -0.582 -11.264 1.00 0.00 H -ATOM 247 H5'' U H 2 6.601 0.676 -12.561 1.00 0.00 H -ATOM 248 C4' U H 2 6.437 1.545 -10.513 1.00 0.00 C -ATOM 249 H4' U H 2 5.370 1.679 -10.812 1.00 0.00 H -ATOM 250 O4' U H 2 6.384 1.107 -9.150 1.00 0.00 O -ATOM 251 C1' U H 2 6.878 2.250 -8.401 1.00 0.00 C -ATOM 252 H1' U H 2 6.183 2.989 -8.379 1.00 0.00 H -ATOM 253 N1 U H 2 7.323 1.874 -7.005 1.00 0.00 N -ATOM 254 C6 U H 2 8.099 0.872 -6.597 1.00 0.00 C -ATOM 255 H6 U H 2 8.503 0.348 -7.381 1.00 0.00 H -ATOM 256 C5 U H 2 8.400 0.593 -5.344 1.00 0.00 C -ATOM 257 H5 U H 2 9.059 -0.232 -5.056 1.00 0.00 H -ATOM 258 C4 U H 2 7.868 1.341 -4.290 1.00 0.00 C -ATOM 259 O4 U H 2 8.072 1.093 -3.096 1.00 0.00 O -ATOM 260 N3 U H 2 7.174 2.411 -4.713 1.00 0.00 N -ATOM 261 H3 U H 2 6.818 2.870 -4.017 1.00 0.00 H -ATOM 262 C2 U H 2 6.826 2.713 -5.935 1.00 0.00 C -ATOM 263 O2 U H 2 6.154 3.698 -6.125 1.00 0.00 O -ATOM 264 C3' U H 2 7.221 2.831 -10.615 1.00 0.00 C -ATOM 265 H3' U H 2 8.005 2.755 -11.361 1.00 0.00 H -ATOM 266 C2' U H 2 7.907 2.866 -9.257 1.00 0.00 C -ATOM 267 H2' U H 2 8.640 2.122 -9.407 1.00 0.00 H -ATOM 268 O2' U H 2 8.430 4.082 -8.792 1.00 0.00 O -ATOM 269 HO2' U H 2 7.805 4.820 -8.836 1.00 0.00 H -ATOM 270 O3' U H 2 6.202 3.882 -10.919 1.00 0.00 O -ATOM 271 HO3' U H 2 5.502 3.981 -9.947 1.00 0.00 H +HETATM 239 HOP3 OHE H 1 7.755 6.437 -6.642 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.290 7.117 -6.278 1.00 0.00 O +ATOM 241 P U H 2 9.593 6.317 -5.788 1.00 0.00 P +ATOM 242 OP1 U H 2 10.382 7.293 -4.986 1.00 0.00 O +ATOM 243 OP2 U H 2 10.171 5.680 -6.919 1.00 0.00 O +ATOM 244 O5' U H 2 8.944 5.203 -4.809 1.00 0.00 O +ATOM 245 C5' U H 2 8.230 5.542 -3.684 1.00 0.00 C +ATOM 246 H5' U H 2 7.371 6.173 -4.019 1.00 0.00 H +ATOM 247 H5'' U H 2 8.905 6.156 -3.069 1.00 0.00 H +ATOM 248 C4' U H 2 7.708 4.531 -2.706 1.00 0.00 C +ATOM 249 H4' U H 2 7.520 5.202 -1.881 1.00 0.00 H +ATOM 250 O4' U H 2 6.405 4.016 -2.999 1.00 0.00 O +ATOM 251 C1' U H 2 6.293 2.831 -2.226 1.00 0.00 C +ATOM 252 H1' U H 2 6.257 3.097 -1.188 1.00 0.00 H +ATOM 253 N1 U H 2 5.192 1.884 -2.527 1.00 0.00 N +ATOM 254 C6 U H 2 4.789 1.680 -3.839 1.00 0.00 C +ATOM 255 H6 U H 2 5.080 2.394 -4.567 1.00 0.00 H +ATOM 256 C5 U H 2 4.070 0.588 -4.201 1.00 0.00 C +ATOM 257 H5 U H 2 3.751 0.453 -5.213 1.00 0.00 H +ATOM 258 C4 U H 2 3.698 -0.421 -3.288 1.00 0.00 C +ATOM 259 O4 U H 2 3.277 -1.547 -3.575 1.00 0.00 O +ATOM 260 N3 U H 2 3.998 -0.115 -1.986 1.00 0.00 N +ATOM 261 H3 U H 2 3.885 -0.817 -1.277 1.00 0.00 H +ATOM 262 C2 U H 2 4.763 0.970 -1.567 1.00 0.00 C +ATOM 263 O2 U H 2 5.122 1.051 -0.385 1.00 0.00 O +ATOM 264 C3' U H 2 8.612 3.374 -2.247 1.00 0.00 C +ATOM 265 H3' U H 2 9.377 3.158 -2.954 1.00 0.00 H +ATOM 266 C2' U H 2 7.644 2.186 -2.474 1.00 0.00 C +ATOM 267 H2' U H 2 7.709 1.834 -3.516 1.00 0.00 H +ATOM 268 O2' U H 2 7.845 1.059 -1.608 1.00 0.00 O +ATOM 269 HO2' U H 2 7.559 0.225 -2.030 1.00 0.00 H +ATOM 270 O3' U H 2 9.024 3.580 -0.869 1.00 0.00 O +ATOM 271 HO3' U H 2 9.591 4.338 -0.830 1.00 0.00 H TER 272 U H 2 ENDMDL MODEL 2 -HETATM 1 HO5' AN A 1 -2.474 11.297 -3.913 1.00 0.00 H -HETATM 2 O5' AN A 1 -2.283 10.899 -4.825 1.00 0.00 O -HETATM 3 C5' AN A 1 -2.299 9.513 -4.784 1.00 0.00 C -HETATM 4 H5' AN A 1 -1.566 9.185 -4.011 1.00 0.00 H -HETATM 5 H5'' AN A 1 -2.028 8.874 -5.589 1.00 0.00 H -HETATM 6 C4' AN A 1 -3.690 8.959 -4.434 1.00 0.00 C -HETATM 7 H4' AN A 1 -4.380 9.326 -5.165 1.00 0.00 H -HETATM 8 O4' AN A 1 -3.572 7.451 -4.544 1.00 0.00 O -HETATM 9 C1' AN A 1 -4.250 6.923 -3.423 1.00 0.00 C -HETATM 10 H1' AN A 1 -4.842 6.105 -3.910 1.00 0.00 H -HETATM 11 N9 AN A 1 -3.195 6.415 -2.440 1.00 0.00 N -HETATM 12 C8 AN A 1 -1.932 6.484 -2.503 1.00 0.00 C -HETATM 13 H8 AN A 1 -1.454 7.068 -3.208 1.00 0.00 H -HETATM 14 N7 AN A 1 -1.282 5.585 -1.782 1.00 0.00 N -HETATM 15 C5 AN A 1 -2.231 5.061 -0.976 1.00 0.00 C -HETATM 16 C6 AN A 1 -2.274 4.118 0.103 1.00 0.00 C -HETATM 17 N6 AN A 1 -1.269 3.549 0.694 1.00 0.00 N -HETATM 18 H61 AN A 1 -1.586 2.934 1.432 1.00 0.00 H -HETATM 19 H62 AN A 1 -0.274 3.927 0.647 1.00 0.00 H -HETATM 20 N1 AN A 1 -3.525 3.629 0.418 1.00 0.00 N -HETATM 21 C2 AN A 1 -4.593 4.218 -0.143 1.00 0.00 C -HETATM 22 H2 AN A 1 -5.633 4.002 0.178 1.00 0.00 H -HETATM 23 N3 AN A 1 -4.700 5.064 -1.061 1.00 0.00 N -HETATM 24 C4 AN A 1 -3.489 5.485 -1.484 1.00 0.00 C -HETATM 25 C3' AN A 1 -4.384 9.372 -3.089 1.00 0.00 C -HETATM 26 H3' AN A 1 -3.720 9.461 -2.276 1.00 0.00 H -HETATM 27 C2' AN A 1 -5.213 8.036 -2.967 1.00 0.00 C -HETATM 28 H2' AN A 1 -5.341 7.806 -1.990 1.00 0.00 H -HETATM 29 O2' AN A 1 -6.382 8.016 -3.838 1.00 0.00 O -HETATM 30 HO2' AN A 1 -6.938 7.956 -3.246 1.00 0.00 H -HETATM 31 O3' AN A 1 -5.009 10.598 -3.029 1.00 0.00 O -HETATM 32 HO3' AN A 1 -5.004 11.089 -2.105 1.00 0.00 H +HETATM 1 HO5' AN A 1 -7.403 8.625 0.270 1.00 0.00 H +HETATM 2 O5' AN A 1 -6.734 8.369 -0.438 1.00 0.00 O +HETATM 3 C5' AN A 1 -6.319 7.073 -0.283 1.00 0.00 C +HETATM 4 H5' AN A 1 -5.816 6.951 0.653 1.00 0.00 H +HETATM 5 H5'' AN A 1 -5.539 6.917 -1.016 1.00 0.00 H +HETATM 6 C4' AN A 1 -7.452 6.056 -0.529 1.00 0.00 C +HETATM 7 H4' AN A 1 -7.836 6.262 -1.539 1.00 0.00 H +HETATM 8 O4' AN A 1 -6.849 4.728 -0.471 1.00 0.00 O +HETATM 9 C1' AN A 1 -7.737 3.930 0.237 1.00 0.00 C +HETATM 10 H1' AN A 1 -8.523 3.530 -0.397 1.00 0.00 H +HETATM 11 N9 AN A 1 -6.938 2.786 0.849 1.00 0.00 N +HETATM 12 C8 AN A 1 -5.871 2.890 1.690 1.00 0.00 C +HETATM 13 H8 AN A 1 -5.384 3.830 1.935 1.00 0.00 H +HETATM 14 N7 AN A 1 -5.462 1.762 2.250 1.00 0.00 N +HETATM 15 C5 AN A 1 -6.306 0.857 1.559 1.00 0.00 C +HETATM 16 C6 AN A 1 -6.411 -0.544 1.587 1.00 0.00 C +HETATM 17 N6 AN A 1 -5.721 -1.361 2.422 1.00 0.00 N +HETATM 18 H61 AN A 1 -5.983 -2.334 2.402 1.00 0.00 H +HETATM 19 H62 AN A 1 -5.066 -0.979 3.050 1.00 0.00 H +HETATM 20 N1 AN A 1 -7.245 -1.180 0.786 1.00 0.00 N +HETATM 21 C2 AN A 1 -7.959 -0.443 -0.023 1.00 0.00 C +HETATM 22 H2 AN A 1 -8.599 -0.983 -0.683 1.00 0.00 H +HETATM 23 N3 AN A 1 -8.122 0.860 -0.130 1.00 0.00 N +HETATM 24 C4 AN A 1 -7.241 1.468 0.752 1.00 0.00 C +HETATM 25 C3' AN A 1 -8.604 6.110 0.509 1.00 0.00 C +HETATM 26 H3' AN A 1 -8.518 6.933 1.197 1.00 0.00 H +HETATM 27 C2' AN A 1 -8.443 4.831 1.287 1.00 0.00 C +HETATM 28 H2' AN A 1 -7.768 4.994 2.122 1.00 0.00 H +HETATM 29 O2' AN A 1 -9.647 4.306 1.876 1.00 0.00 O +HETATM 30 HO2' AN A 1 -9.419 3.595 2.463 1.00 0.00 H +HETATM 31 O3' AN A 1 -9.825 6.234 -0.252 1.00 0.00 O +HETATM 32 HO3' AN A 1 -9.961 7.113 -0.583 1.00 0.00 H TER 33 AN A 1 -HETATM 34 HO5' CN B 1 -11.313 -1.576 -8.267 1.00 0.00 H -HETATM 35 O5' CN B 1 -10.560 -1.519 -7.805 1.00 0.00 O -HETATM 36 C5' CN B 1 -9.715 -0.544 -8.469 1.00 0.00 C -HETATM 37 H5' CN B 1 -9.860 0.429 -7.967 1.00 0.00 H -HETATM 38 H5'' CN B 1 -10.288 -0.411 -9.460 1.00 0.00 H -HETATM 39 C4' CN B 1 -8.216 -0.942 -8.608 1.00 0.00 C -HETATM 40 H4' CN B 1 -7.757 -0.102 -9.165 1.00 0.00 H -HETATM 41 O4' CN B 1 -7.525 -0.936 -7.413 1.00 0.00 O -HETATM 42 C1' CN B 1 -6.335 -1.662 -7.691 1.00 0.00 C -HETATM 43 H1' CN B 1 -5.702 -0.913 -7.935 1.00 0.00 H -HETATM 44 N1 CN B 1 -5.837 -2.300 -6.498 1.00 0.00 N -HETATM 45 C6 CN B 1 -4.752 -1.809 -5.803 1.00 0.00 C -HETATM 46 H6 CN B 1 -4.431 -0.810 -6.028 1.00 0.00 H -HETATM 47 C5 CN B 1 -4.344 -2.304 -4.594 1.00 0.00 C -HETATM 48 H5 CN B 1 -3.711 -1.810 -3.952 1.00 0.00 H -HETATM 49 C4 CN B 1 -4.943 -3.458 -4.210 1.00 0.00 C -HETATM 50 N4 CN B 1 -4.522 -4.090 -3.096 1.00 0.00 N -HETATM 51 H41 CN B 1 -5.108 -4.740 -2.667 1.00 0.00 H -HETATM 52 H42 CN B 1 -3.765 -3.657 -2.471 1.00 0.00 H -HETATM 53 N3 CN B 1 -5.817 -4.104 -4.926 1.00 0.00 N -HETATM 54 C2 CN B 1 -6.255 -3.573 -6.077 1.00 0.00 C -HETATM 55 O2 CN B 1 -7.083 -4.173 -6.781 1.00 0.00 O -HETATM 56 C3' CN B 1 -7.922 -2.277 -9.247 1.00 0.00 C -HETATM 57 H3' CN B 1 -8.452 -3.070 -8.721 1.00 0.00 H -HETATM 58 C2' CN B 1 -6.396 -2.468 -8.980 1.00 0.00 C -HETATM 59 H2' CN B 1 -6.024 -3.476 -8.868 1.00 0.00 H -HETATM 60 O2' CN B 1 -5.579 -1.770 -9.945 1.00 0.00 O -HETATM 61 HO2' CN B 1 -6.021 -1.767 -10.736 1.00 0.00 H -HETATM 62 O3' CN B 1 -8.443 -2.371 -10.566 1.00 0.00 O -HETATM 63 HO3' CN B 1 -9.409 -2.052 -10.980 1.00 0.00 H +HETATM 34 HO5' CN B 1 -9.816 -7.163 -0.974 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.031 -6.219 -0.919 1.00 0.00 O +HETATM 36 C5' CN B 1 -8.699 -5.701 -1.066 1.00 0.00 C +HETATM 37 H5' CN B 1 -8.735 -4.595 -1.276 1.00 0.00 H +HETATM 38 H5'' CN B 1 -8.164 -6.185 -1.875 1.00 0.00 H +HETATM 39 C4' CN B 1 -7.743 -6.069 0.125 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.830 -7.141 0.257 1.00 0.00 H +HETATM 41 O4' CN B 1 -6.362 -5.634 -0.123 1.00 0.00 O +HETATM 42 C1' CN B 1 -5.871 -5.204 1.113 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.663 -6.106 1.764 1.00 0.00 H +HETATM 44 N1 CN B 1 -4.700 -4.331 0.850 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.848 -3.237 0.025 1.00 0.00 C +HETATM 46 H6 CN B 1 -5.800 -3.122 -0.517 1.00 0.00 H +HETATM 47 C5 CN B 1 -3.798 -2.342 -0.127 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.903 -1.443 -0.714 1.00 0.00 H +HETATM 49 C4 CN B 1 -2.591 -2.633 0.578 1.00 0.00 C +HETATM 50 N4 CN B 1 -1.539 -1.866 0.387 1.00 0.00 N +HETATM 51 H41 CN B 1 -0.733 -2.199 0.794 1.00 0.00 H +HETATM 52 H42 CN B 1 -1.722 -1.011 -0.145 1.00 0.00 H +HETATM 53 N3 CN B 1 -2.428 -3.772 1.208 1.00 0.00 N +HETATM 54 C2 CN B 1 -3.457 -4.638 1.381 1.00 0.00 C +HETATM 55 O2 CN B 1 -3.193 -5.659 1.994 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.100 -5.375 1.448 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.060 -4.852 1.324 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.914 -4.435 1.836 1.00 0.00 C +HETATM 59 H2' CN B 1 -7.167 -3.438 1.414 1.00 0.00 H +HETATM 60 O2' CN B 1 -6.619 -4.233 3.232 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.252 -4.985 3.623 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.219 -6.512 2.278 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.754 -7.205 1.835 1.00 0.00 H TER 64 CN B 1 -HETATM 65 HO5' GN C 1 -3.699 -2.723 -1.755 1.00 0.00 H -HETATM 66 O5' GN C 1 -2.955 -2.544 -1.025 1.00 0.00 O -HETATM 67 C5' GN C 1 -2.872 -3.156 0.229 1.00 0.00 C -HETATM 68 H5' GN C 1 -3.574 -2.715 0.853 1.00 0.00 H -HETATM 69 H5'' GN C 1 -1.872 -3.147 0.653 1.00 0.00 H -HETATM 70 C4' GN C 1 -3.217 -4.615 0.115 1.00 0.00 C -HETATM 71 H4' GN C 1 -2.763 -5.003 -0.790 1.00 0.00 H -HETATM 72 O4' GN C 1 -2.730 -5.322 1.248 1.00 0.00 O -HETATM 73 C1' GN C 1 -3.860 -6.009 1.813 1.00 0.00 C -HETATM 74 H1' GN C 1 -3.979 -6.922 1.221 1.00 0.00 H -HETATM 75 N9 GN C 1 -3.802 -6.345 3.293 1.00 0.00 N -HETATM 76 C8 GN C 1 -3.829 -7.590 3.785 1.00 0.00 C -HETATM 77 H8 GN C 1 -4.029 -8.510 3.190 1.00 0.00 H -HETATM 78 N7 GN C 1 -4.023 -7.640 5.106 1.00 0.00 N -HETATM 79 C5 GN C 1 -3.774 -6.293 5.425 1.00 0.00 C -HETATM 80 C6 GN C 1 -3.703 -5.672 6.709 1.00 0.00 C -HETATM 81 O6 GN C 1 -3.911 -6.184 7.786 1.00 0.00 O -HETATM 82 N1 GN C 1 -3.350 -4.278 6.660 1.00 0.00 N -HETATM 83 H1 GN C 1 -3.218 -3.806 7.507 1.00 0.00 H -HETATM 84 C2 GN C 1 -3.320 -3.596 5.509 1.00 0.00 C -HETATM 85 N2 GN C 1 -3.217 -2.283 5.652 1.00 0.00 N -HETATM 86 H21 GN C 1 -3.153 -1.870 6.505 1.00 0.00 H -HETATM 87 H22 GN C 1 -3.467 -1.825 4.867 1.00 0.00 H -HETATM 88 N3 GN C 1 -3.508 -4.059 4.268 1.00 0.00 N -HETATM 89 C4 GN C 1 -3.601 -5.456 4.321 1.00 0.00 C -HETATM 90 C3' GN C 1 -4.665 -4.912 -0.084 1.00 0.00 C -HETATM 91 H3' GN C 1 -5.150 -4.055 -0.586 1.00 0.00 H -HETATM 92 C2' GN C 1 -5.087 -5.179 1.319 1.00 0.00 C -HETATM 93 H2' GN C 1 -5.025 -4.158 1.853 1.00 0.00 H -HETATM 94 O2' GN C 1 -6.320 -5.764 1.635 1.00 0.00 O -HETATM 95 HO2' GN C 1 -7.222 -5.077 1.259 1.00 0.00 H -HETATM 96 O3' GN C 1 -4.831 -6.090 -0.900 1.00 0.00 O -HETATM 97 HO3' GN C 1 -5.406 -6.010 -1.370 1.00 0.00 H +HETATM 65 HO5' GN C 1 -1.230 4.443 -9.163 1.00 0.00 H +HETATM 66 O5' GN C 1 -1.190 5.158 -8.483 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.350 5.077 -7.697 1.00 0.00 C +HETATM 68 H5' GN C 1 -3.021 5.805 -8.139 1.00 0.00 H +HETATM 69 H5'' GN C 1 -2.205 5.342 -6.644 1.00 0.00 H +HETATM 70 C4' GN C 1 -3.022 3.748 -7.560 1.00 0.00 C +HETATM 71 H4' GN C 1 -3.082 3.208 -8.507 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.268 2.980 -6.655 1.00 0.00 O +HETATM 73 C1' GN C 1 -3.073 1.875 -6.390 1.00 0.00 C +HETATM 74 H1' GN C 1 -2.833 1.162 -7.167 1.00 0.00 H +HETATM 75 N9 GN C 1 -2.819 1.367 -5.031 1.00 0.00 N +HETATM 76 C8 GN C 1 -2.134 0.221 -4.753 1.00 0.00 C +HETATM 77 H8 GN C 1 -1.763 -0.415 -5.550 1.00 0.00 H +HETATM 78 N7 GN C 1 -2.026 -0.089 -3.443 1.00 0.00 N +HETATM 79 C5 GN C 1 -2.628 1.034 -2.839 1.00 0.00 C +HETATM 80 C6 GN C 1 -2.850 1.356 -1.444 1.00 0.00 C +HETATM 81 O6 GN C 1 -2.586 0.739 -0.445 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.566 2.539 -1.255 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.752 2.842 -0.336 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.991 3.328 -2.283 1.00 0.00 C +HETATM 85 N2 GN C 1 -4.381 4.547 -1.969 1.00 0.00 N +HETATM 86 H21 GN C 1 -4.196 4.864 -1.016 1.00 0.00 H +HETATM 87 H22 GN C 1 -4.793 5.076 -2.685 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.878 3.009 -3.575 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.206 1.834 -3.808 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.483 3.686 -6.947 1.00 0.00 C +HETATM 91 H3' GN C 1 -4.456 4.270 -6.060 1.00 0.00 H +HETATM 92 C2' GN C 1 -4.533 2.203 -6.628 1.00 0.00 C +HETATM 93 H2' GN C 1 -5.142 1.931 -5.787 1.00 0.00 H +HETATM 94 O2' GN C 1 -4.980 1.391 -7.745 1.00 0.00 O +HETATM 95 HO2' GN C 1 -5.895 1.190 -7.546 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.522 4.216 -7.841 1.00 0.00 O +HETATM 97 HO3' GN C 1 -6.410 3.893 -7.603 1.00 0.00 H TER 98 GN C 1 -HETATM 99 HO5' UN D 1 -10.776 2.886 3.957 1.00 0.00 H -HETATM 100 O5' UN D 1 -10.639 2.795 3.347 1.00 0.00 O -HETATM 101 C5' UN D 1 -9.337 2.221 3.390 1.00 0.00 C -HETATM 102 H5' UN D 1 -8.604 3.047 3.235 1.00 0.00 H -HETATM 103 H5'' UN D 1 -9.084 1.398 2.693 1.00 0.00 H -HETATM 104 C4' UN D 1 -8.964 1.495 4.688 1.00 0.00 C -HETATM 105 H4' UN D 1 -9.632 0.686 4.879 1.00 0.00 H -HETATM 106 O4' UN D 1 -7.651 0.938 4.606 1.00 0.00 O -HETATM 107 C1' UN D 1 -6.843 1.715 5.498 1.00 0.00 C -HETATM 108 H1' UN D 1 -6.806 1.210 6.409 1.00 0.00 H -HETATM 109 N1 UN D 1 -5.432 1.925 4.926 1.00 0.00 N -HETATM 110 C6 UN D 1 -4.316 1.559 5.671 1.00 0.00 C -HETATM 111 H6 UN D 1 -4.498 1.017 6.725 1.00 0.00 H -HETATM 112 C5 UN D 1 -3.077 1.837 5.268 1.00 0.00 C -HETATM 113 H5 UN D 1 -2.259 1.555 5.845 1.00 0.00 H -HETATM 114 C4 UN D 1 -2.835 2.271 3.897 1.00 0.00 C -HETATM 115 O4 UN D 1 -1.763 2.178 3.354 1.00 0.00 O -HETATM 116 N3 UN D 1 -4.035 2.623 3.226 1.00 0.00 N -HETATM 117 H3 UN D 1 -3.990 2.791 2.315 1.00 0.00 H -HETATM 118 C2 UN D 1 -5.287 2.634 3.693 1.00 0.00 C -HETATM 119 O2 UN D 1 -6.181 2.923 2.945 1.00 0.00 O -HETATM 120 C3' UN D 1 -9.005 2.567 5.832 1.00 0.00 C -HETATM 121 H3' UN D 1 -9.635 3.416 5.536 1.00 0.00 H -HETATM 122 C2' UN D 1 -7.618 3.029 5.820 1.00 0.00 C -HETATM 123 H2' UN D 1 -7.495 3.790 5.004 1.00 0.00 H -HETATM 124 O2' UN D 1 -7.226 3.596 7.090 1.00 0.00 O -HETATM 125 HO2' UN D 1 -6.737 4.542 6.724 1.00 0.00 H -HETATM 126 O3' UN D 1 -9.651 1.953 7.002 1.00 0.00 O -HETATM 127 HO3' UN D 1 -9.208 1.217 7.059 1.00 0.00 H +HETATM 99 HO5' UN D 1 0.754 7.239 1.108 1.00 0.00 H +HETATM 100 O5' UN D 1 0.413 6.634 0.469 1.00 0.00 O +HETATM 101 C5' UN D 1 0.316 5.316 1.089 1.00 0.00 C +HETATM 102 H5' UN D 1 0.336 5.467 2.157 1.00 0.00 H +HETATM 103 H5'' UN D 1 1.240 4.721 0.826 1.00 0.00 H +HETATM 104 C4' UN D 1 -0.966 4.535 0.731 1.00 0.00 C +HETATM 105 H4' UN D 1 -1.033 4.557 -0.352 1.00 0.00 H +HETATM 106 O4' UN D 1 -0.885 3.151 1.155 1.00 0.00 O +HETATM 107 C1' UN D 1 -1.911 2.933 2.089 1.00 0.00 C +HETATM 108 H1' UN D 1 -2.787 2.533 1.543 1.00 0.00 H +HETATM 109 N1 UN D 1 -1.583 1.933 3.144 1.00 0.00 N +HETATM 110 C6 UN D 1 -2.305 0.739 3.108 1.00 0.00 C +HETATM 111 H6 UN D 1 -3.043 0.550 2.326 1.00 0.00 H +HETATM 112 C5 UN D 1 -2.031 -0.209 4.084 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.562 -1.137 4.091 1.00 0.00 H +HETATM 114 C4 UN D 1 -1.040 -0.007 5.158 1.00 0.00 C +HETATM 115 O4 UN D 1 -0.969 -0.696 6.202 1.00 0.00 O +HETATM 116 N3 UN D 1 -0.258 1.137 4.928 1.00 0.00 N +HETATM 117 H3 UN D 1 0.394 1.400 5.628 1.00 0.00 H +HETATM 118 C2 UN D 1 -0.506 2.123 3.980 1.00 0.00 C +HETATM 119 O2 UN D 1 0.240 3.125 3.962 1.00 0.00 O +HETATM 120 C3' UN D 1 -2.249 5.093 1.396 1.00 0.00 C +HETATM 121 H3' UN D 1 -2.135 6.110 1.673 1.00 0.00 H +HETATM 122 C2' UN D 1 -2.310 4.283 2.700 1.00 0.00 C +HETATM 123 H2' UN D 1 -1.531 4.679 3.291 1.00 0.00 H +HETATM 124 O2' UN D 1 -3.583 4.312 3.346 1.00 0.00 O +HETATM 125 HO2' UN D 1 -4.201 4.187 2.618 1.00 0.00 H +HETATM 126 O3' UN D 1 -3.385 4.958 0.565 1.00 0.00 O +HETATM 127 HO3' UN D 1 -4.106 5.174 1.093 1.00 0.00 H TER 128 UN D 1 -HETATM 129 HOP3 OHE E 1 9.621 9.769 8.061 1.00 0.00 H -HETATM 130 OP3 OHE E 1 10.033 9.379 6.820 1.00 0.00 O -ATOM 131 P A E 2 9.935 10.323 5.610 1.00 0.00 P -ATOM 132 OP1 A E 2 10.807 9.660 4.596 1.00 0.00 O -ATOM 133 OP2 A E 2 10.303 11.621 6.189 1.00 0.00 O -ATOM 134 O5' A E 2 8.310 10.338 5.201 1.00 0.00 O -ATOM 135 C5' A E 2 7.855 9.302 4.309 1.00 0.00 C -ATOM 136 H5' A E 2 7.323 8.400 4.986 1.00 0.00 H -ATOM 137 H5'' A E 2 8.543 9.010 3.576 1.00 0.00 H -ATOM 138 C4' A E 2 6.620 9.760 3.502 1.00 0.00 C -ATOM 139 H4' A E 2 6.945 10.207 2.564 1.00 0.00 H -ATOM 140 O4' A E 2 5.983 8.532 3.008 1.00 0.00 O -ATOM 141 C1' A E 2 4.603 8.520 3.343 1.00 0.00 C -ATOM 142 H1' A E 2 4.071 8.916 2.518 1.00 0.00 H -ATOM 143 N9 A E 2 4.095 7.048 3.600 1.00 0.00 N -ATOM 144 C8 A E 2 4.441 6.202 4.607 1.00 0.00 C -ATOM 145 H8 A E 2 5.187 6.440 5.381 1.00 0.00 H -ATOM 146 N7 A E 2 3.775 5.110 4.754 1.00 0.00 N -ATOM 147 C5 A E 2 2.971 5.150 3.561 1.00 0.00 C -ATOM 148 C6 A E 2 2.086 4.256 2.920 1.00 0.00 C -ATOM 149 N6 A E 2 1.751 3.048 3.425 1.00 0.00 N -ATOM 150 H61 A E 2 1.195 2.393 2.812 1.00 0.00 H -ATOM 151 H62 A E 2 2.352 2.572 4.062 1.00 0.00 H -ATOM 152 N1 A E 2 1.548 4.554 1.758 1.00 0.00 N -ATOM 153 C2 A E 2 1.824 5.687 1.194 1.00 0.00 C -ATOM 154 H2 A E 2 1.168 6.104 0.393 1.00 0.00 H -ATOM 155 N3 A E 2 2.607 6.651 1.637 1.00 0.00 N -ATOM 156 C4 A E 2 3.143 6.318 2.868 1.00 0.00 C -ATOM 157 C3' A E 2 5.575 10.621 4.287 1.00 0.00 C -ATOM 158 H3' A E 2 6.082 11.072 5.237 1.00 0.00 H -ATOM 159 C2' A E 2 4.510 9.481 4.596 1.00 0.00 C -ATOM 160 H2' A E 2 4.953 8.941 5.455 1.00 0.00 H -ATOM 161 O2' A E 2 3.258 9.866 4.990 1.00 0.00 O -ATOM 162 HO2' A E 2 2.760 9.479 4.959 1.00 0.00 H -ATOM 163 O3' A E 2 5.233 11.693 3.353 1.00 0.00 O -ATOM 164 HO3' A E 2 4.709 11.412 2.673 1.00 0.00 H +HETATM 129 HOP3 OHE E 1 -2.238 -12.340 -9.903 1.00 0.00 H +HETATM 130 OP3 OHE E 1 -1.760 -12.518 -10.683 1.00 0.00 O +ATOM 131 P A E 2 -0.271 -11.966 -10.677 1.00 0.00 P +ATOM 132 OP1 A E 2 0.288 -12.387 -11.971 1.00 0.00 O +ATOM 133 OP2 A E 2 0.385 -12.420 -9.462 1.00 0.00 O +ATOM 134 O5' A E 2 -0.432 -10.315 -10.685 1.00 0.00 O +ATOM 135 C5' A E 2 -0.555 -9.571 -9.482 1.00 0.00 C +ATOM 136 H5' A E 2 0.421 -9.669 -8.943 1.00 0.00 H +ATOM 137 H5'' A E 2 -1.310 -10.095 -8.872 1.00 0.00 H +ATOM 138 C4' A E 2 -0.881 -8.121 -9.728 1.00 0.00 C +ATOM 139 H4' A E 2 -1.901 -8.006 -9.942 1.00 0.00 H +ATOM 140 O4' A E 2 -0.687 -7.394 -8.509 1.00 0.00 O +ATOM 141 C1' A E 2 -0.092 -6.170 -8.890 1.00 0.00 C +ATOM 142 H1' A E 2 -0.801 -5.483 -9.486 1.00 0.00 H +ATOM 143 N9 A E 2 0.568 -5.446 -7.716 1.00 0.00 N +ATOM 144 C8 A E 2 1.858 -5.074 -7.489 1.00 0.00 C +ATOM 145 H8 A E 2 2.694 -5.427 -8.078 1.00 0.00 H +ATOM 146 N7 A E 2 1.967 -4.125 -6.578 1.00 0.00 N +ATOM 147 C5 A E 2 0.645 -3.900 -6.161 1.00 0.00 C +ATOM 148 C6 A E 2 0.058 -2.938 -5.233 1.00 0.00 C +ATOM 149 N6 A E 2 0.609 -1.900 -4.618 1.00 0.00 N +ATOM 150 H61 A E 2 -0.039 -1.430 -3.958 1.00 0.00 H +ATOM 151 H62 A E 2 1.598 -1.968 -4.392 1.00 0.00 H +ATOM 152 N1 A E 2 -1.244 -3.010 -4.981 1.00 0.00 N +ATOM 153 C2 A E 2 -1.957 -3.913 -5.607 1.00 0.00 C +ATOM 154 H2 A E 2 -3.009 -3.805 -5.443 1.00 0.00 H +ATOM 155 N3 A E 2 -1.558 -4.809 -6.515 1.00 0.00 N +ATOM 156 C4 A E 2 -0.152 -4.837 -6.678 1.00 0.00 C +ATOM 157 C3' A E 2 -0.082 -7.414 -10.847 1.00 0.00 C +ATOM 158 H3' A E 2 0.467 -8.153 -11.466 1.00 0.00 H +ATOM 159 C2' A E 2 0.869 -6.599 -9.972 1.00 0.00 C +ATOM 160 H2' A E 2 1.596 -7.297 -9.577 1.00 0.00 H +ATOM 161 O2' A E 2 1.539 -5.598 -10.653 1.00 0.00 O +ATOM 162 HO2' A E 2 2.480 -5.687 -10.467 1.00 0.00 H +ATOM 163 O3' A E 2 -0.937 -6.684 -11.744 1.00 0.00 O +ATOM 164 HO3' A E 2 -0.368 -6.156 -12.262 1.00 0.00 H TER 165 A E 2 -HETATM 166 HOP3 OHE F 1 -2.511 -3.744 9.200 1.00 0.00 H -HETATM 167 OP3 OHE F 1 -2.290 -3.234 9.827 1.00 0.00 O -ATOM 168 P C F 2 -2.171 -1.751 9.375 1.00 0.00 P -ATOM 169 OP1 C F 2 -2.309 -0.916 10.597 1.00 0.00 O -ATOM 170 OP2 C F 2 -3.119 -1.493 8.310 1.00 0.00 O -ATOM 171 O5' C F 2 -0.687 -1.713 8.844 1.00 0.00 O -ATOM 172 C5' C F 2 -0.437 -2.041 7.472 1.00 0.00 C -ATOM 173 H5' C F 2 -0.923 -1.284 6.985 1.00 0.00 H -ATOM 174 H5'' C F 2 -0.768 -3.040 7.203 1.00 0.00 H -ATOM 175 C4' C F 2 1.002 -1.908 6.973 1.00 0.00 C -ATOM 176 H4' C F 2 1.690 -2.591 7.442 1.00 0.00 H -ATOM 177 O4' C F 2 0.860 -2.167 5.604 1.00 0.00 O -ATOM 178 C1' C F 2 1.719 -1.209 4.909 1.00 0.00 C -ATOM 179 H1' C F 2 2.714 -1.507 5.115 1.00 0.00 H -ATOM 180 N1 C F 2 1.470 -1.227 3.477 1.00 0.00 N -ATOM 181 C6 C F 2 0.506 -0.345 2.967 1.00 0.00 C -ATOM 182 H6 C F 2 0.072 0.428 3.548 1.00 0.00 H -ATOM 183 C5 C F 2 0.082 -0.515 1.658 1.00 0.00 C -ATOM 184 H5 C F 2 -0.633 0.176 1.289 1.00 0.00 H -ATOM 185 C4 C F 2 0.713 -1.551 0.874 1.00 0.00 C -ATOM 186 N4 C F 2 0.312 -1.949 -0.328 1.00 0.00 N -ATOM 187 H41 C F 2 0.943 -2.650 -0.667 1.00 0.00 H -ATOM 188 H42 C F 2 -0.590 -1.690 -0.691 1.00 0.00 H -ATOM 189 N3 C F 2 1.647 -2.359 1.316 1.00 0.00 N -ATOM 190 C2 C F 2 2.021 -2.146 2.636 1.00 0.00 C -ATOM 191 O2 C F 2 2.765 -3.063 3.053 1.00 0.00 O -ATOM 192 C3' C F 2 1.641 -0.493 7.143 1.00 0.00 C -ATOM 193 H3' C F 2 1.108 0.065 7.875 1.00 0.00 H -ATOM 194 C2' C F 2 1.558 0.093 5.679 1.00 0.00 C -ATOM 195 H2' C F 2 0.611 0.488 5.544 1.00 0.00 H -ATOM 196 O2' C F 2 2.561 1.116 5.404 1.00 0.00 O -ATOM 197 HO2' C F 2 3.211 0.831 5.405 1.00 0.00 H -ATOM 198 O3' C F 2 3.012 -0.694 7.569 1.00 0.00 O -ATOM 199 HO3' C F 2 3.575 0.258 7.638 1.00 0.00 H +HETATM 166 HOP3 OHE F 1 -3.148 4.618 14.706 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.873 5.219 15.355 1.00 0.00 O +ATOM 168 P C F 2 -1.383 4.772 15.765 1.00 0.00 P +ATOM 169 OP1 C F 2 -1.412 3.308 15.627 1.00 0.00 O +ATOM 170 OP2 C F 2 -0.950 5.457 17.032 1.00 0.00 O +ATOM 171 O5' C F 2 -0.564 5.417 14.558 1.00 0.00 O +ATOM 172 C5' C F 2 -0.221 4.688 13.413 1.00 0.00 C +ATOM 173 H5' C F 2 -1.094 4.384 12.864 1.00 0.00 H +ATOM 174 H5'' C F 2 0.329 3.780 13.722 1.00 0.00 H +ATOM 175 C4' C F 2 0.655 5.550 12.517 1.00 0.00 C +ATOM 176 H4' C F 2 1.479 5.801 13.080 1.00 0.00 H +ATOM 177 O4' C F 2 1.164 4.787 11.459 1.00 0.00 O +ATOM 178 C1' C F 2 1.393 5.726 10.385 1.00 0.00 C +ATOM 179 H1' C F 2 2.180 6.405 10.584 1.00 0.00 H +ATOM 180 N1 C F 2 1.689 4.976 9.162 1.00 0.00 N +ATOM 181 C6 C F 2 0.793 4.899 8.084 1.00 0.00 C +ATOM 182 H6 C F 2 -0.172 5.356 8.201 1.00 0.00 H +ATOM 183 C5 C F 2 1.069 4.253 6.947 1.00 0.00 C +ATOM 184 H5 C F 2 0.418 4.335 6.075 1.00 0.00 H +ATOM 185 C4 C F 2 2.373 3.724 6.842 1.00 0.00 C +ATOM 186 N4 C F 2 2.780 3.099 5.728 1.00 0.00 N +ATOM 187 H41 C F 2 3.780 2.839 5.705 1.00 0.00 H +ATOM 188 H42 C F 2 2.190 3.037 4.904 1.00 0.00 H +ATOM 189 N3 C F 2 3.276 3.825 7.746 1.00 0.00 N +ATOM 190 C2 C F 2 2.939 4.410 8.945 1.00 0.00 C +ATOM 191 O2 C F 2 3.893 4.442 9.749 1.00 0.00 O +ATOM 192 C3' C F 2 0.070 6.847 11.916 1.00 0.00 C +ATOM 193 H3' C F 2 -0.927 7.080 12.244 1.00 0.00 H +ATOM 194 C2' C F 2 0.106 6.473 10.447 1.00 0.00 C +ATOM 195 H2' C F 2 -0.694 5.733 10.351 1.00 0.00 H +ATOM 196 O2' C F 2 -0.014 7.557 9.443 1.00 0.00 O +ATOM 197 HO2' C F 2 0.016 7.251 8.566 1.00 0.00 H +ATOM 198 O3' C F 2 1.002 7.883 12.281 1.00 0.00 O +ATOM 199 HO3' C F 2 1.837 7.408 12.304 1.00 0.00 H TER 200 C F 2 -HETATM 201 HOP3 OHE G 1 10.394 -10.787 -1.684 1.00 0.00 H -HETATM 202 OP3 OHE G 1 10.001 -11.673 -1.475 1.00 0.00 O -ATOM 203 P G G 2 9.943 -12.008 0.108 1.00 0.00 P -ATOM 204 OP1 G G 2 10.532 -10.888 0.858 1.00 0.00 O -ATOM 205 OP2 G G 2 10.496 -13.327 0.213 1.00 0.00 O -ATOM 206 O5' G G 2 8.280 -11.931 0.256 1.00 0.00 O -ATOM 207 C5' G G 2 7.626 -10.676 0.259 1.00 0.00 C -ATOM 208 H5' G G 2 7.796 -10.491 -0.823 1.00 0.00 H -ATOM 209 H5'' G G 2 8.065 -9.934 0.874 1.00 0.00 H -ATOM 210 C4' G G 2 6.185 -10.836 0.576 1.00 0.00 C -ATOM 211 H4' G G 2 6.106 -11.035 1.691 1.00 0.00 H -ATOM 212 O4' G G 2 5.498 -9.556 0.393 1.00 0.00 O -ATOM 213 C1' G G 2 4.455 -9.573 -0.533 1.00 0.00 C -ATOM 214 H1' G G 2 3.613 -9.952 -0.051 1.00 0.00 H -ATOM 215 N9 G G 2 4.091 -8.323 -1.189 1.00 0.00 N -ATOM 216 C8 G G 2 4.123 -8.058 -2.484 1.00 0.00 C -ATOM 217 H8 G G 2 4.584 -8.760 -3.116 1.00 0.00 H -ATOM 218 N7 G G 2 3.781 -6.804 -2.743 1.00 0.00 N -ATOM 219 C5 G G 2 3.445 -6.229 -1.468 1.00 0.00 C -ATOM 220 C6 G G 2 2.991 -4.980 -0.985 1.00 0.00 C -ATOM 221 O6 G G 2 2.672 -3.909 -1.563 1.00 0.00 O -ATOM 222 N1 G G 2 2.943 -4.899 0.308 1.00 0.00 N -ATOM 223 H1 G G 2 2.481 -4.013 0.649 1.00 0.00 H -ATOM 224 C2 G G 2 3.202 -5.928 1.159 1.00 0.00 C -ATOM 225 N2 G G 2 3.021 -5.740 2.444 1.00 0.00 N -ATOM 226 H21 G G 2 2.914 -4.738 2.769 1.00 0.00 H -ATOM 227 H22 G G 2 3.171 -6.508 3.101 1.00 0.00 H -ATOM 228 N3 G G 2 3.608 -7.135 0.839 1.00 0.00 N -ATOM 229 C4 G G 2 3.691 -7.195 -0.498 1.00 0.00 C -ATOM 230 C3' G G 2 5.304 -11.782 -0.236 1.00 0.00 C -ATOM 231 H3' G G 2 5.923 -12.624 -0.555 1.00 0.00 H -ATOM 232 C2' G G 2 4.926 -10.826 -1.326 1.00 0.00 C -ATOM 233 H2' G G 2 5.827 -10.699 -1.750 1.00 0.00 H -ATOM 234 O2' G G 2 3.954 -11.243 -2.333 1.00 0.00 O -ATOM 235 HO2' G G 2 3.451 -10.759 -2.368 1.00 0.00 H -ATOM 236 O3' G G 2 4.219 -12.282 0.511 1.00 0.00 O -ATOM 237 HO3' G G 2 3.628 -12.739 -0.009 1.00 0.00 H +HETATM 201 HOP3 OHE G 1 11.516 -9.812 2.317 1.00 0.00 H +HETATM 202 OP3 OHE G 1 12.297 -9.836 2.839 1.00 0.00 O +ATOM 203 P G G 2 13.373 -8.757 2.263 1.00 0.00 P +ATOM 204 OP1 G G 2 13.307 -8.762 0.823 1.00 0.00 O +ATOM 205 OP2 G G 2 14.694 -8.915 2.952 1.00 0.00 O +ATOM 206 O5' G G 2 12.646 -7.449 2.737 1.00 0.00 O +ATOM 207 C5' G G 2 11.421 -6.991 2.202 1.00 0.00 C +ATOM 208 H5' G G 2 10.790 -7.854 2.077 1.00 0.00 H +ATOM 209 H5'' G G 2 11.622 -6.540 1.219 1.00 0.00 H +ATOM 210 C4' G G 2 10.754 -5.956 3.130 1.00 0.00 C +ATOM 211 H4' G G 2 11.540 -5.290 3.605 1.00 0.00 H +ATOM 212 O4' G G 2 9.710 -5.256 2.374 1.00 0.00 O +ATOM 213 C1' G G 2 8.609 -5.050 3.260 1.00 0.00 C +ATOM 214 H1' G G 2 8.832 -4.220 4.026 1.00 0.00 H +ATOM 215 N9 G G 2 7.327 -4.649 2.522 1.00 0.00 N +ATOM 216 C8 G G 2 6.213 -5.433 2.315 1.00 0.00 C +ATOM 217 H8 G G 2 6.175 -6.405 2.697 1.00 0.00 H +ATOM 218 N7 G G 2 5.304 -4.866 1.616 1.00 0.00 N +ATOM 219 C5 G G 2 5.873 -3.582 1.331 1.00 0.00 C +ATOM 220 C6 G G 2 5.356 -2.483 0.560 1.00 0.00 C +ATOM 221 O6 G G 2 4.253 -2.382 0.005 1.00 0.00 O +ATOM 222 N1 G G 2 6.186 -1.428 0.394 1.00 0.00 N +ATOM 223 H1 G G 2 5.776 -0.539 0.169 1.00 0.00 H +ATOM 224 C2 G G 2 7.367 -1.378 0.997 1.00 0.00 C +ATOM 225 N2 G G 2 8.085 -0.303 0.813 1.00 0.00 N +ATOM 226 H21 G G 2 7.850 0.248 0.010 1.00 0.00 H +ATOM 227 H22 G G 2 8.992 -0.298 1.201 1.00 0.00 H +ATOM 228 N3 G G 2 7.896 -2.349 1.752 1.00 0.00 N +ATOM 229 C4 G G 2 7.154 -3.486 1.828 1.00 0.00 C +ATOM 230 C3' G G 2 10.061 -6.505 4.366 1.00 0.00 C +ATOM 231 H3' G G 2 10.424 -7.512 4.537 1.00 0.00 H +ATOM 232 C2' G G 2 8.572 -6.370 4.039 1.00 0.00 C +ATOM 233 H2' G G 2 8.309 -7.241 3.391 1.00 0.00 H +ATOM 234 O2' G G 2 7.624 -6.543 5.149 1.00 0.00 O +ATOM 235 HO2' G G 2 8.008 -7.312 5.624 1.00 0.00 H +ATOM 236 O3' G G 2 10.414 -5.698 5.503 1.00 0.00 O +ATOM 237 HO3' G G 2 10.345 -6.279 6.281 1.00 0.00 H TER 238 G G 2 -HETATM 239 HOP3 OHE H 1 8.459 -2.722 -11.875 1.00 0.00 H -HETATM 240 OP3 OHE H 1 8.993 -2.647 -11.947 1.00 0.00 O -ATOM 241 P U H 2 9.177 -1.172 -12.375 1.00 0.00 P -ATOM 242 OP1 U H 2 8.401 -1.055 -13.635 1.00 0.00 O -ATOM 243 OP2 U H 2 10.623 -0.916 -12.497 1.00 0.00 O -ATOM 244 O5' U H 2 8.572 -0.215 -11.203 1.00 0.00 O -ATOM 245 C5' U H 2 7.184 0.028 -11.060 1.00 0.00 C -ATOM 246 H5' U H 2 6.713 -0.804 -10.520 1.00 0.00 H -ATOM 247 H5'' U H 2 6.787 0.198 -12.032 1.00 0.00 H -ATOM 248 C4' U H 2 6.821 1.319 -10.292 1.00 0.00 C -ATOM 249 H4' U H 2 5.841 1.572 -10.722 1.00 0.00 H -ATOM 250 O4' U H 2 6.567 1.239 -8.826 1.00 0.00 O -ATOM 251 C1' U H 2 7.181 2.386 -8.222 1.00 0.00 C -ATOM 252 H1' U H 2 6.425 3.227 -8.350 1.00 0.00 H -ATOM 253 N1 U H 2 7.617 2.133 -6.831 1.00 0.00 N -ATOM 254 C6 U H 2 8.317 0.967 -6.506 1.00 0.00 C -ATOM 255 H6 U H 2 8.592 0.280 -7.302 1.00 0.00 H -ATOM 256 C5 U H 2 8.607 0.660 -5.199 1.00 0.00 C -ATOM 257 H5 U H 2 9.068 -0.251 -4.961 1.00 0.00 H -ATOM 258 C4 U H 2 8.089 1.493 -4.097 1.00 0.00 C -ATOM 259 O4 U H 2 8.353 1.273 -2.899 1.00 0.00 O -ATOM 260 N3 U H 2 7.304 2.525 -4.509 1.00 0.00 N -ATOM 261 H3 U H 2 6.757 3.136 -3.839 1.00 0.00 H -ATOM 262 C2 U H 2 6.950 2.845 -5.832 1.00 0.00 C -ATOM 263 O2 U H 2 6.227 3.818 -6.086 1.00 0.00 O -ATOM 264 C3' U H 2 7.842 2.448 -10.562 1.00 0.00 C -ATOM 265 H3' U H 2 8.520 2.137 -11.378 1.00 0.00 H -ATOM 266 C2' U H 2 8.441 2.607 -9.169 1.00 0.00 C -ATOM 267 H2' U H 2 8.989 1.725 -9.023 1.00 0.00 H -ATOM 268 O2' U H 2 9.234 3.717 -8.724 1.00 0.00 O -ATOM 269 HO2' U H 2 8.769 4.557 -8.842 1.00 0.00 H -ATOM 270 O3' U H 2 7.103 3.613 -10.965 1.00 0.00 O -ATOM 271 HO3' U H 2 6.472 3.139 -11.710 1.00 0.00 H +HETATM 239 HOP3 OHE H 1 7.779 6.853 -6.910 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.443 7.248 -6.363 1.00 0.00 O +ATOM 241 P U H 2 9.486 6.142 -5.864 1.00 0.00 P +ATOM 242 OP1 U H 2 10.370 6.870 -4.952 1.00 0.00 O +ATOM 243 OP2 U H 2 10.040 5.369 -6.992 1.00 0.00 O +ATOM 244 O5' U H 2 8.487 5.152 -4.913 1.00 0.00 O +ATOM 245 C5' U H 2 8.011 5.620 -3.689 1.00 0.00 C +ATOM 246 H5' U H 2 7.181 6.313 -3.843 1.00 0.00 H +ATOM 247 H5'' U H 2 8.755 6.251 -3.244 1.00 0.00 H +ATOM 248 C4' U H 2 7.577 4.554 -2.615 1.00 0.00 C +ATOM 249 H4' U H 2 7.569 5.098 -1.630 1.00 0.00 H +ATOM 250 O4' U H 2 6.214 4.013 -2.770 1.00 0.00 O +ATOM 251 C1' U H 2 6.306 2.756 -2.103 1.00 0.00 C +ATOM 252 H1' U H 2 6.321 2.783 -0.977 1.00 0.00 H +ATOM 253 N1 U H 2 5.229 1.760 -2.509 1.00 0.00 N +ATOM 254 C6 U H 2 4.820 1.646 -3.824 1.00 0.00 C +ATOM 255 H6 U H 2 5.068 2.396 -4.499 1.00 0.00 H +ATOM 256 C5 U H 2 4.122 0.592 -4.301 1.00 0.00 C +ATOM 257 H5 U H 2 3.883 0.523 -5.337 1.00 0.00 H +ATOM 258 C4 U H 2 3.771 -0.521 -3.385 1.00 0.00 C +ATOM 259 O4 U H 2 3.284 -1.528 -3.767 1.00 0.00 O +ATOM 260 N3 U H 2 4.138 -0.322 -2.064 1.00 0.00 N +ATOM 261 H3 U H 2 3.948 -1.121 -1.514 1.00 0.00 H +ATOM 262 C2 U H 2 4.771 0.814 -1.578 1.00 0.00 C +ATOM 263 O2 U H 2 4.773 1.042 -0.363 1.00 0.00 O +ATOM 264 C3' U H 2 8.590 3.410 -2.486 1.00 0.00 C +ATOM 265 H3' U H 2 9.290 3.450 -3.314 1.00 0.00 H +ATOM 266 C2' U H 2 7.670 2.205 -2.538 1.00 0.00 C +ATOM 267 H2' U H 2 7.600 1.797 -3.548 1.00 0.00 H +ATOM 268 O2' U H 2 8.033 1.121 -1.702 1.00 0.00 O +ATOM 269 HO2' U H 2 7.366 0.429 -1.877 1.00 0.00 H +ATOM 270 O3' U H 2 9.220 3.626 -1.221 1.00 0.00 O +ATOM 271 HO3' U H 2 9.541 4.523 -1.195 1.00 0.00 H TER 272 U H 2 ENDMDL MODEL 3 -HETATM 1 HO5' AN A 1 -1.705 11.434 -5.123 1.00 0.00 H -HETATM 2 O5' AN A 1 -2.508 10.924 -5.301 1.00 0.00 O -HETATM 3 C5' AN A 1 -2.345 9.713 -4.639 1.00 0.00 C -HETATM 4 H5' AN A 1 -1.955 9.943 -3.587 1.00 0.00 H -HETATM 5 H5'' AN A 1 -1.455 9.176 -5.055 1.00 0.00 H -HETATM 6 C4' AN A 1 -3.606 8.828 -4.480 1.00 0.00 C -HETATM 7 H4' AN A 1 -4.348 9.250 -5.190 1.00 0.00 H -HETATM 8 O4' AN A 1 -3.259 7.412 -4.734 1.00 0.00 O -HETATM 9 C1' AN A 1 -3.955 6.537 -3.824 1.00 0.00 C -HETATM 10 H1' AN A 1 -4.578 5.753 -4.349 1.00 0.00 H -HETATM 11 N9 AN A 1 -3.046 6.070 -2.788 1.00 0.00 N -HETATM 12 C8 AN A 1 -1.653 6.428 -2.715 1.00 0.00 C -HETATM 13 H8 AN A 1 -1.209 7.228 -3.308 1.00 0.00 H -HETATM 14 N7 AN A 1 -1.037 5.964 -1.675 1.00 0.00 N -HETATM 15 C5 AN A 1 -2.056 5.118 -1.085 1.00 0.00 C -HETATM 16 C6 AN A 1 -2.082 4.322 0.063 1.00 0.00 C -HETATM 17 N6 AN A 1 -1.093 3.998 0.820 1.00 0.00 N -HETATM 18 H61 AN A 1 -1.185 3.150 1.328 1.00 0.00 H -HETATM 19 H62 AN A 1 -0.203 4.415 0.681 1.00 0.00 H -HETATM 20 N1 AN A 1 -3.195 3.645 0.415 1.00 0.00 N -HETATM 21 C2 AN A 1 -4.276 3.867 -0.293 1.00 0.00 C -HETATM 22 H2 AN A 1 -5.177 3.295 -0.012 1.00 0.00 H -HETATM 23 N3 AN A 1 -4.361 4.627 -1.349 1.00 0.00 N -HETATM 24 C4 AN A 1 -3.246 5.254 -1.678 1.00 0.00 C -HETATM 25 C3' AN A 1 -4.339 8.789 -3.114 1.00 0.00 C -HETATM 26 H3' AN A 1 -3.592 8.581 -2.320 1.00 0.00 H -HETATM 27 C2' AN A 1 -5.007 7.407 -3.177 1.00 0.00 C -HETATM 28 H2' AN A 1 -5.493 7.052 -2.231 1.00 0.00 H -HETATM 29 O2' AN A 1 -6.182 7.478 -4.108 1.00 0.00 O -HETATM 30 HO2' AN A 1 -6.724 7.870 -3.682 1.00 0.00 H -HETATM 31 O3' AN A 1 -5.070 9.958 -2.678 1.00 0.00 O -HETATM 32 HO3' AN A 1 -4.565 10.753 -2.434 1.00 0.00 H +HETATM 1 HO5' AN A 1 -7.635 8.712 -0.496 1.00 0.00 H +HETATM 2 O5' AN A 1 -6.682 8.666 -0.233 1.00 0.00 O +HETATM 3 C5' AN A 1 -6.214 7.358 -0.016 1.00 0.00 C +HETATM 4 H5' AN A 1 -5.953 7.248 1.027 1.00 0.00 H +HETATM 5 H5'' AN A 1 -5.301 7.362 -0.583 1.00 0.00 H +HETATM 6 C4' AN A 1 -7.355 6.353 -0.394 1.00 0.00 C +HETATM 7 H4' AN A 1 -7.777 6.577 -1.345 1.00 0.00 H +HETATM 8 O4' AN A 1 -6.770 5.034 -0.431 1.00 0.00 O +HETATM 9 C1' AN A 1 -7.640 4.197 0.339 1.00 0.00 C +HETATM 10 H1' AN A 1 -8.523 3.949 -0.273 1.00 0.00 H +HETATM 11 N9 AN A 1 -6.869 3.079 0.907 1.00 0.00 N +HETATM 12 C8 AN A 1 -5.732 3.078 1.679 1.00 0.00 C +HETATM 13 H8 AN A 1 -5.219 4.002 1.923 1.00 0.00 H +HETATM 14 N7 AN A 1 -5.506 1.973 2.319 1.00 0.00 N +HETATM 15 C5 AN A 1 -6.398 1.090 1.763 1.00 0.00 C +HETATM 16 C6 AN A 1 -6.658 -0.359 1.828 1.00 0.00 C +HETATM 17 N6 AN A 1 -6.058 -1.118 2.679 1.00 0.00 N +HETATM 18 H61 AN A 1 -6.286 -2.144 2.794 1.00 0.00 H +HETATM 19 H62 AN A 1 -5.461 -0.673 3.344 1.00 0.00 H +HETATM 20 N1 AN A 1 -7.503 -0.922 1.002 1.00 0.00 N +HETATM 21 C2 AN A 1 -8.149 -0.201 0.117 1.00 0.00 C +HETATM 22 H2 AN A 1 -8.681 -0.723 -0.659 1.00 0.00 H +HETATM 23 N3 AN A 1 -8.083 1.117 0.001 1.00 0.00 N +HETATM 24 C4 AN A 1 -7.161 1.730 0.840 1.00 0.00 C +HETATM 25 C3' AN A 1 -8.554 6.316 0.622 1.00 0.00 C +HETATM 26 H3' AN A 1 -8.502 7.073 1.362 1.00 0.00 H +HETATM 27 C2' AN A 1 -8.198 5.056 1.447 1.00 0.00 C +HETATM 28 H2' AN A 1 -7.417 5.351 2.141 1.00 0.00 H +HETATM 29 O2' AN A 1 -9.329 4.470 2.154 1.00 0.00 O +HETATM 30 HO2' AN A 1 -9.076 3.802 2.722 1.00 0.00 H +HETATM 31 O3' AN A 1 -9.817 6.188 -0.065 1.00 0.00 O +HETATM 32 HO3' AN A 1 -10.096 7.018 -0.351 1.00 0.00 H TER 33 AN A 1 -HETATM 34 HO5' CN B 1 -10.645 -1.270 -7.881 1.00 0.00 H -HETATM 35 O5' CN B 1 -10.607 -0.347 -7.714 1.00 0.00 O -HETATM 36 C5' CN B 1 -9.707 0.207 -8.663 1.00 0.00 C -HETATM 37 H5' CN B 1 -9.389 1.229 -8.339 1.00 0.00 H -HETATM 38 H5'' CN B 1 -10.083 0.111 -9.674 1.00 0.00 H -HETATM 39 C4' CN B 1 -8.335 -0.592 -8.746 1.00 0.00 C -HETATM 40 H4' CN B 1 -7.616 0.017 -9.397 1.00 0.00 H -HETATM 41 O4' CN B 1 -7.577 -0.640 -7.495 1.00 0.00 O -HETATM 42 C1' CN B 1 -6.502 -1.540 -7.698 1.00 0.00 C -HETATM 43 H1' CN B 1 -5.559 -0.948 -8.001 1.00 0.00 H -HETATM 44 N1 CN B 1 -6.098 -2.248 -6.428 1.00 0.00 N -HETATM 45 C6 CN B 1 -5.242 -1.574 -5.620 1.00 0.00 C -HETATM 46 H6 CN B 1 -4.971 -0.581 -5.959 1.00 0.00 H -HETATM 47 C5 CN B 1 -4.691 -2.038 -4.459 1.00 0.00 C -HETATM 48 H5 CN B 1 -3.983 -1.409 -3.919 1.00 0.00 H -HETATM 49 C4 CN B 1 -5.082 -3.357 -4.118 1.00 0.00 C -HETATM 50 N4 CN B 1 -4.567 -3.912 -3.029 1.00 0.00 N -HETATM 51 H41 CN B 1 -4.877 -4.814 -2.761 1.00 0.00 H -HETATM 52 H42 CN B 1 -3.942 -3.357 -2.439 1.00 0.00 H -HETATM 53 N3 CN B 1 -5.968 -4.059 -4.813 1.00 0.00 N -HETATM 54 C2 CN B 1 -6.449 -3.538 -5.977 1.00 0.00 C -HETATM 55 O2 CN B 1 -7.061 -4.290 -6.675 1.00 0.00 O -HETATM 56 C3' CN B 1 -8.351 -2.013 -9.212 1.00 0.00 C -HETATM 57 H3' CN B 1 -9.023 -2.562 -8.595 1.00 0.00 H -HETATM 58 C2' CN B 1 -6.883 -2.356 -8.912 1.00 0.00 C -HETATM 59 H2' CN B 1 -6.923 -3.456 -8.783 1.00 0.00 H -HETATM 60 O2' CN B 1 -5.907 -2.076 -9.907 1.00 0.00 O -HETATM 61 HO2' CN B 1 -5.034 -2.124 -9.449 1.00 0.00 H -HETATM 62 O3' CN B 1 -8.779 -2.136 -10.579 1.00 0.00 O -HETATM 63 HO3' CN B 1 -8.631 -3.445 -10.598 1.00 0.00 H +HETATM 34 HO5' CN B 1 -9.569 -7.071 -1.237 1.00 0.00 H +HETATM 35 O5' CN B 1 -9.991 -6.283 -0.926 1.00 0.00 O +HETATM 36 C5' CN B 1 -8.863 -5.347 -0.827 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.242 -4.345 -0.703 1.00 0.00 H +HETATM 38 H5'' CN B 1 -8.361 -5.311 -1.767 1.00 0.00 H +HETATM 39 C4' CN B 1 -7.907 -5.932 0.219 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.976 -6.971 0.174 1.00 0.00 H +HETATM 41 O4' CN B 1 -6.507 -5.558 -0.096 1.00 0.00 O +HETATM 42 C1' CN B 1 -5.845 -5.085 1.011 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.511 -5.953 1.652 1.00 0.00 H +HETATM 44 N1 CN B 1 -4.704 -4.193 0.698 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.760 -3.118 -0.153 1.00 0.00 C +HETATM 46 H6 CN B 1 -5.740 -2.833 -0.559 1.00 0.00 H +HETATM 47 C5 CN B 1 -3.705 -2.279 -0.326 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.891 -1.336 -0.872 1.00 0.00 H +HETATM 49 C4 CN B 1 -2.495 -2.696 0.351 1.00 0.00 C +HETATM 50 N4 CN B 1 -1.491 -1.927 0.260 1.00 0.00 N +HETATM 51 H41 CN B 1 -0.706 -2.147 0.791 1.00 0.00 H +HETATM 52 H42 CN B 1 -1.582 -1.021 -0.268 1.00 0.00 H +HETATM 53 N3 CN B 1 -2.364 -3.762 1.114 1.00 0.00 N +HETATM 54 C2 CN B 1 -3.479 -4.554 1.221 1.00 0.00 C +HETATM 55 O2 CN B 1 -3.336 -5.696 1.740 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.167 -5.353 1.618 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.077 -4.781 1.710 1.00 0.00 H +HETATM 58 C2' CN B 1 -6.984 -4.374 1.784 1.00 0.00 C +HETATM 59 H2' CN B 1 -7.386 -3.444 1.293 1.00 0.00 H +HETATM 60 O2' CN B 1 -6.731 -4.038 3.108 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.349 -4.785 3.539 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.265 -6.548 2.462 1.00 0.00 O +HETATM 63 HO3' CN B 1 -9.082 -7.007 2.236 1.00 0.00 H TER 64 CN B 1 -HETATM 65 HO5' GN C 1 -3.625 -2.249 -0.976 1.00 0.00 H -HETATM 66 O5' GN C 1 -2.700 -2.818 -0.943 1.00 0.00 O -HETATM 67 C5' GN C 1 -2.522 -3.538 0.232 1.00 0.00 C -HETATM 68 H5' GN C 1 -2.970 -2.882 1.064 1.00 0.00 H -HETATM 69 H5'' GN C 1 -1.538 -3.578 0.606 1.00 0.00 H -HETATM 70 C4' GN C 1 -3.165 -4.926 0.217 1.00 0.00 C -HETATM 71 H4' GN C 1 -2.698 -5.294 -0.704 1.00 0.00 H -HETATM 72 O4' GN C 1 -2.729 -5.760 1.316 1.00 0.00 O -HETATM 73 C1' GN C 1 -3.884 -6.302 1.947 1.00 0.00 C -HETATM 74 H1' GN C 1 -4.156 -7.171 1.371 1.00 0.00 H -HETATM 75 N9 GN C 1 -3.819 -6.582 3.345 1.00 0.00 N -HETATM 76 C8 GN C 1 -4.013 -7.821 3.874 1.00 0.00 C -HETATM 77 H8 GN C 1 -4.123 -8.725 3.232 1.00 0.00 H -HETATM 78 N7 GN C 1 -3.976 -7.801 5.156 1.00 0.00 N -HETATM 79 C5 GN C 1 -3.760 -6.451 5.496 1.00 0.00 C -HETATM 80 C6 GN C 1 -3.670 -5.807 6.754 1.00 0.00 C -HETATM 81 O6 GN C 1 -3.723 -6.277 7.909 1.00 0.00 O -HETATM 82 N1 GN C 1 -3.583 -4.384 6.639 1.00 0.00 N -HETATM 83 H1 GN C 1 -3.395 -3.885 7.485 1.00 0.00 H -HETATM 84 C2 GN C 1 -3.417 -3.774 5.468 1.00 0.00 C -HETATM 85 N2 GN C 1 -3.323 -2.429 5.463 1.00 0.00 N -HETATM 86 H21 GN C 1 -3.236 -1.890 6.365 1.00 0.00 H -HETATM 87 H22 GN C 1 -3.265 -1.869 4.609 1.00 0.00 H -HETATM 88 N3 GN C 1 -3.244 -4.407 4.295 1.00 0.00 N -HETATM 89 C4 GN C 1 -3.617 -5.718 4.415 1.00 0.00 C -HETATM 90 C3' GN C 1 -4.757 -5.038 0.044 1.00 0.00 C -HETATM 91 H3' GN C 1 -5.248 -4.107 -0.309 1.00 0.00 H -HETATM 92 C2' GN C 1 -5.105 -5.361 1.559 1.00 0.00 C -HETATM 93 H2' GN C 1 -5.088 -4.408 2.091 1.00 0.00 H -HETATM 94 O2' GN C 1 -6.294 -5.988 1.776 1.00 0.00 O -HETATM 95 HO2' GN C 1 -7.013 -5.353 2.083 1.00 0.00 H -HETATM 96 O3' GN C 1 -5.049 -6.089 -0.890 1.00 0.00 O -HETATM 97 HO3' GN C 1 -4.644 -6.705 -0.686 1.00 0.00 H +HETATM 65 HO5' GN C 1 -1.690 4.797 -9.505 1.00 0.00 H +HETATM 66 O5' GN C 1 -1.220 5.165 -8.679 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.136 5.073 -7.601 1.00 0.00 C +HETATM 68 H5' GN C 1 -2.913 5.779 -7.836 1.00 0.00 H +HETATM 69 H5'' GN C 1 -1.662 5.333 -6.645 1.00 0.00 H +HETATM 70 C4' GN C 1 -2.711 3.700 -7.580 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.695 3.237 -8.573 1.00 0.00 H +HETATM 72 O4' GN C 1 -2.088 2.866 -6.632 1.00 0.00 O +HETATM 73 C1' GN C 1 -2.975 1.788 -6.422 1.00 0.00 C +HETATM 74 H1' GN C 1 -2.861 1.008 -7.181 1.00 0.00 H +HETATM 75 N9 GN C 1 -2.775 1.212 -5.004 1.00 0.00 N +HETATM 76 C8 GN C 1 -2.112 0.039 -4.667 1.00 0.00 C +HETATM 77 H8 GN C 1 -1.702 -0.660 -5.458 1.00 0.00 H +HETATM 78 N7 GN C 1 -2.019 -0.171 -3.363 1.00 0.00 N +HETATM 79 C5 GN C 1 -2.561 0.937 -2.773 1.00 0.00 C +HETATM 80 C6 GN C 1 -2.723 1.357 -1.387 1.00 0.00 C +HETATM 81 O6 GN C 1 -2.395 0.762 -0.330 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.325 2.577 -1.283 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.162 3.052 -0.439 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.837 3.288 -2.361 1.00 0.00 C +HETATM 85 N2 GN C 1 -4.409 4.431 -2.092 1.00 0.00 N +HETATM 86 H21 GN C 1 -4.431 4.696 -1.111 1.00 0.00 H +HETATM 87 H22 GN C 1 -4.602 5.027 -2.833 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.590 2.990 -3.613 1.00 0.00 N +HETATM 89 C4 GN C 1 -3.003 1.763 -3.751 1.00 0.00 C +HETATM 90 C3' GN C 1 -4.173 3.724 -7.017 1.00 0.00 C +HETATM 91 H3' GN C 1 -4.239 4.347 -6.115 1.00 0.00 H +HETATM 92 C2' GN C 1 -4.406 2.254 -6.679 1.00 0.00 C +HETATM 93 H2' GN C 1 -4.900 2.202 -5.728 1.00 0.00 H +HETATM 94 O2' GN C 1 -5.088 1.429 -7.598 1.00 0.00 O +HETATM 95 HO2' GN C 1 -5.925 1.807 -7.810 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.148 4.246 -7.919 1.00 0.00 O +HETATM 97 HO3' GN C 1 -4.797 5.095 -8.194 1.00 0.00 H TER 98 GN C 1 -HETATM 99 HO5' UN D 1 -11.063 1.702 3.394 1.00 0.00 H -HETATM 100 O5' UN D 1 -10.779 2.400 2.973 1.00 0.00 O -HETATM 101 C5' UN D 1 -9.387 2.121 3.033 1.00 0.00 C -HETATM 102 H5' UN D 1 -8.916 3.052 2.517 1.00 0.00 H -HETATM 103 H5'' UN D 1 -9.121 1.284 2.420 1.00 0.00 H -HETATM 104 C4' UN D 1 -8.895 1.877 4.386 1.00 0.00 C -HETATM 105 H4' UN D 1 -9.570 1.042 4.662 1.00 0.00 H -HETATM 106 O4' UN D 1 -7.576 1.490 4.314 1.00 0.00 O -HETATM 107 C1' UN D 1 -6.780 2.030 5.375 1.00 0.00 C -HETATM 108 H1' UN D 1 -6.743 1.473 6.281 1.00 0.00 H -HETATM 109 N1 UN D 1 -5.404 2.130 4.877 1.00 0.00 N -HETATM 110 C6 UN D 1 -4.339 1.416 5.490 1.00 0.00 C -HETATM 111 H6 UN D 1 -4.475 0.941 6.411 1.00 0.00 H -HETATM 112 C5 UN D 1 -3.073 1.308 4.972 1.00 0.00 C -HETATM 113 H5 UN D 1 -2.441 0.693 5.531 1.00 0.00 H -HETATM 114 C4 UN D 1 -2.761 1.949 3.751 1.00 0.00 C -HETATM 115 O4 UN D 1 -1.691 1.819 3.111 1.00 0.00 O -HETATM 116 N3 UN D 1 -3.760 2.768 3.224 1.00 0.00 N -HETATM 117 H3 UN D 1 -3.596 3.263 2.422 1.00 0.00 H -HETATM 118 C2 UN D 1 -5.025 2.865 3.715 1.00 0.00 C -HETATM 119 O2 UN D 1 -5.824 3.689 3.197 1.00 0.00 O -HETATM 120 C3' UN D 1 -9.032 3.013 5.404 1.00 0.00 C -HETATM 121 H3' UN D 1 -9.561 3.810 4.929 1.00 0.00 H -HETATM 122 C2' UN D 1 -7.552 3.342 5.601 1.00 0.00 C -HETATM 123 H2' UN D 1 -7.292 4.128 4.885 1.00 0.00 H -HETATM 124 O2' UN D 1 -7.202 3.728 6.896 1.00 0.00 O -HETATM 125 HO2' UN D 1 -7.560 3.241 7.521 1.00 0.00 H -HETATM 126 O3' UN D 1 -9.771 2.584 6.559 1.00 0.00 O -HETATM 127 HO3' UN D 1 -9.189 2.842 7.224 1.00 0.00 H +HETATM 99 HO5' UN D 1 0.721 6.531 -0.247 1.00 0.00 H +HETATM 100 O5' UN D 1 0.538 6.491 0.669 1.00 0.00 O +HETATM 101 C5' UN D 1 0.582 5.101 0.998 1.00 0.00 C +HETATM 102 H5' UN D 1 0.832 4.899 2.026 1.00 0.00 H +HETATM 103 H5'' UN D 1 1.306 4.604 0.378 1.00 0.00 H +HETATM 104 C4' UN D 1 -0.773 4.441 0.651 1.00 0.00 C +HETATM 105 H4' UN D 1 -0.944 4.622 -0.411 1.00 0.00 H +HETATM 106 O4' UN D 1 -0.787 3.083 1.075 1.00 0.00 O +HETATM 107 C1' UN D 1 -1.825 2.939 2.036 1.00 0.00 C +HETATM 108 H1' UN D 1 -2.847 2.682 1.618 1.00 0.00 H +HETATM 109 N1 UN D 1 -1.515 1.926 3.150 1.00 0.00 N +HETATM 110 C6 UN D 1 -2.170 0.754 3.105 1.00 0.00 C +HETATM 111 H6 UN D 1 -2.853 0.536 2.314 1.00 0.00 H +HETATM 112 C5 UN D 1 -2.068 -0.188 4.075 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.715 -1.099 4.107 1.00 0.00 H +HETATM 114 C4 UN D 1 -1.099 0.017 5.137 1.00 0.00 C +HETATM 115 O4 UN D 1 -0.967 -0.758 6.092 1.00 0.00 O +HETATM 116 N3 UN D 1 -0.474 1.204 5.143 1.00 0.00 N +HETATM 117 H3 UN D 1 0.327 1.229 5.764 1.00 0.00 H +HETATM 118 C2 UN D 1 -0.439 2.143 4.061 1.00 0.00 C +HETATM 119 O2 UN D 1 0.370 3.059 4.005 1.00 0.00 O +HETATM 120 C3' UN D 1 -2.041 5.117 1.344 1.00 0.00 C +HETATM 121 H3' UN D 1 -1.906 6.139 1.494 1.00 0.00 H +HETATM 122 C2' UN D 1 -1.968 4.362 2.665 1.00 0.00 C +HETATM 123 H2' UN D 1 -1.093 4.663 3.213 1.00 0.00 H +HETATM 124 O2' UN D 1 -3.082 4.579 3.571 1.00 0.00 O +HETATM 125 HO2' UN D 1 -3.372 3.691 3.789 1.00 0.00 H +HETATM 126 O3' UN D 1 -3.313 4.892 0.651 1.00 0.00 O +HETATM 127 HO3' UN D 1 -3.722 5.750 0.647 1.00 0.00 H TER 128 UN D 1 -HETATM 129 HOP3 OHE E 1 8.762 9.373 7.478 1.00 0.00 H -HETATM 130 OP3 OHE E 1 9.598 9.214 6.759 1.00 0.00 O -ATOM 131 P A E 2 9.992 10.086 5.531 1.00 0.00 P -ATOM 132 OP1 A E 2 10.922 9.336 4.673 1.00 0.00 O -ATOM 133 OP2 A E 2 10.420 11.371 6.035 1.00 0.00 O -ATOM 134 O5' A E 2 8.619 10.337 4.664 1.00 0.00 O -ATOM 135 C5' A E 2 7.863 9.244 4.063 1.00 0.00 C -ATOM 136 H5' A E 2 7.637 8.564 4.830 1.00 0.00 H -ATOM 137 H5'' A E 2 8.530 8.777 3.296 1.00 0.00 H -ATOM 138 C4' A E 2 6.518 9.765 3.520 1.00 0.00 C -ATOM 139 H4' A E 2 6.817 10.392 2.687 1.00 0.00 H -ATOM 140 O4' A E 2 5.736 8.752 2.954 1.00 0.00 O -ATOM 141 C1' A E 2 4.397 8.662 3.575 1.00 0.00 C -ATOM 142 H1' A E 2 3.737 9.371 3.167 1.00 0.00 H -ATOM 143 N9 A E 2 3.880 7.316 3.722 1.00 0.00 N -ATOM 144 C8 A E 2 4.095 6.413 4.779 1.00 0.00 C -ATOM 145 H8 A E 2 4.652 6.669 5.664 1.00 0.00 H -ATOM 146 N7 A E 2 3.543 5.261 4.571 1.00 0.00 N -ATOM 147 C5 A E 2 2.844 5.347 3.396 1.00 0.00 C -ATOM 148 C6 A E 2 2.068 4.439 2.610 1.00 0.00 C -ATOM 149 N6 A E 2 1.842 3.186 2.886 1.00 0.00 N -ATOM 150 H61 A E 2 1.258 2.587 2.296 1.00 0.00 H -ATOM 151 H62 A E 2 2.176 2.732 3.735 1.00 0.00 H -ATOM 152 N1 A E 2 1.566 4.839 1.482 1.00 0.00 N -ATOM 153 C2 A E 2 2.015 6.069 1.041 1.00 0.00 C -ATOM 154 H2 A E 2 1.714 6.301 0.048 1.00 0.00 H -ATOM 155 N3 A E 2 2.741 6.976 1.598 1.00 0.00 N -ATOM 156 C4 A E 2 3.181 6.519 2.799 1.00 0.00 C -ATOM 157 C3' A E 2 5.589 10.491 4.565 1.00 0.00 C -ATOM 158 H3' A E 2 6.096 10.811 5.496 1.00 0.00 H -ATOM 159 C2' A E 2 4.662 9.339 4.918 1.00 0.00 C -ATOM 160 H2' A E 2 5.242 8.558 5.472 1.00 0.00 H -ATOM 161 O2' A E 2 3.467 9.584 5.675 1.00 0.00 O -ATOM 162 HO2' A E 2 3.009 9.168 5.583 1.00 0.00 H -ATOM 163 O3' A E 2 4.875 11.510 3.792 1.00 0.00 O -ATOM 164 HO3' A E 2 4.528 11.132 3.013 1.00 0.00 H +HETATM 129 HOP3 OHE E 1 -2.162 -11.556 -9.759 1.00 0.00 H +HETATM 130 OP3 OHE E 1 -1.865 -12.128 -10.504 1.00 0.00 O +ATOM 131 P A E 2 -0.305 -11.697 -10.740 1.00 0.00 P +ATOM 132 OP1 A E 2 -0.013 -12.039 -12.119 1.00 0.00 O +ATOM 133 OP2 A E 2 0.423 -12.317 -9.611 1.00 0.00 O +ATOM 134 O5' A E 2 -0.273 -10.169 -10.688 1.00 0.00 O +ATOM 135 C5' A E 2 -0.350 -9.434 -9.499 1.00 0.00 C +ATOM 136 H5' A E 2 0.651 -9.331 -9.099 1.00 0.00 H +ATOM 137 H5'' A E 2 -0.995 -9.976 -8.840 1.00 0.00 H +ATOM 138 C4' A E 2 -0.941 -8.056 -9.830 1.00 0.00 C +ATOM 139 H4' A E 2 -1.960 -8.072 -10.116 1.00 0.00 H +ATOM 140 O4' A E 2 -0.765 -7.343 -8.597 1.00 0.00 O +ATOM 141 C1' A E 2 -0.127 -6.092 -8.973 1.00 0.00 C +ATOM 142 H1' A E 2 -0.961 -5.520 -9.437 1.00 0.00 H +ATOM 143 N9 A E 2 0.451 -5.430 -7.799 1.00 0.00 N +ATOM 144 C8 A E 2 1.779 -5.066 -7.615 1.00 0.00 C +ATOM 145 H8 A E 2 2.598 -5.387 -8.300 1.00 0.00 H +ATOM 146 N7 A E 2 1.902 -4.253 -6.599 1.00 0.00 N +ATOM 147 C5 A E 2 0.599 -3.988 -6.175 1.00 0.00 C +ATOM 148 C6 A E 2 0.000 -3.232 -5.137 1.00 0.00 C +ATOM 149 N6 A E 2 0.640 -2.423 -4.278 1.00 0.00 N +ATOM 150 H61 A E 2 0.091 -1.792 -3.724 1.00 0.00 H +ATOM 151 H62 A E 2 1.648 -2.327 -4.337 1.00 0.00 H +ATOM 152 N1 A E 2 -1.275 -3.201 -4.912 1.00 0.00 N +ATOM 153 C2 A E 2 -2.022 -3.893 -5.748 1.00 0.00 C +ATOM 154 H2 A E 2 -3.055 -3.854 -5.448 1.00 0.00 H +ATOM 155 N3 A E 2 -1.707 -4.735 -6.704 1.00 0.00 N +ATOM 156 C4 A E 2 -0.346 -4.739 -6.880 1.00 0.00 C +ATOM 157 C3' A E 2 -0.217 -7.177 -10.914 1.00 0.00 C +ATOM 158 H3' A E 2 0.275 -7.837 -11.631 1.00 0.00 H +ATOM 159 C2' A E 2 0.866 -6.476 -10.060 1.00 0.00 C +ATOM 160 H2' A E 2 1.574 -7.227 -9.735 1.00 0.00 H +ATOM 161 O2' A E 2 1.431 -5.403 -10.796 1.00 0.00 O +ATOM 162 HO2' A E 2 1.756 -4.767 -10.154 1.00 0.00 H +ATOM 163 O3' A E 2 -1.109 -6.298 -11.591 1.00 0.00 O +ATOM 164 HO3' A E 2 -0.638 -5.461 -11.576 1.00 0.00 H TER 165 A E 2 -HETATM 166 HOP3 OHE F 1 -1.906 -3.138 9.059 1.00 0.00 H -HETATM 167 OP3 OHE F 1 -2.148 -2.898 9.419 1.00 0.00 O -ATOM 168 P C F 2 -2.126 -1.332 9.115 1.00 0.00 P -ATOM 169 OP1 C F 2 -2.292 -0.779 10.449 1.00 0.00 O -ATOM 170 OP2 C F 2 -3.117 -1.145 8.058 1.00 0.00 O -ATOM 171 O5' C F 2 -0.714 -1.028 8.570 1.00 0.00 O -ATOM 172 C5' C F 2 -0.399 -1.509 7.240 1.00 0.00 C -ATOM 173 H5' C F 2 -0.942 -0.961 6.528 1.00 0.00 H -ATOM 174 H5'' C F 2 -0.743 -2.546 7.239 1.00 0.00 H -ATOM 175 C4' C F 2 1.063 -1.682 6.886 1.00 0.00 C -ATOM 176 H4' C F 2 1.485 -2.292 7.734 1.00 0.00 H -ATOM 177 O4' C F 2 1.248 -2.233 5.608 1.00 0.00 O -ATOM 178 C1' C F 2 1.786 -1.271 4.693 1.00 0.00 C -ATOM 179 H1' C F 2 2.810 -1.435 4.771 1.00 0.00 H -ATOM 180 N1 C F 2 1.382 -1.533 3.294 1.00 0.00 N -ATOM 181 C6 C F 2 0.197 -1.060 2.774 1.00 0.00 C -ATOM 182 H6 C F 2 -0.470 -0.487 3.415 1.00 0.00 H -ATOM 183 C5 C F 2 -0.123 -1.214 1.478 1.00 0.00 C -ATOM 184 H5 C F 2 -1.120 -0.844 1.141 1.00 0.00 H -ATOM 185 C4 C F 2 0.633 -2.165 0.712 1.00 0.00 C -ATOM 186 N4 C F 2 0.358 -2.424 -0.541 1.00 0.00 N -ATOM 187 H41 C F 2 0.875 -3.056 -1.105 1.00 0.00 H -ATOM 188 H42 C F 2 -0.593 -2.106 -0.932 1.00 0.00 H -ATOM 189 N3 C F 2 1.749 -2.611 1.197 1.00 0.00 N -ATOM 190 C2 C F 2 2.089 -2.403 2.471 1.00 0.00 C -ATOM 191 O2 C F 2 3.090 -2.930 2.936 1.00 0.00 O -ATOM 192 C3' C F 2 1.732 -0.280 6.809 1.00 0.00 C -ATOM 193 H3' C F 2 1.187 0.456 7.451 1.00 0.00 H -ATOM 194 C2' C F 2 1.495 0.087 5.285 1.00 0.00 C -ATOM 195 H2' C F 2 0.439 0.394 5.185 1.00 0.00 H -ATOM 196 O2' C F 2 2.350 1.012 4.674 1.00 0.00 O -ATOM 197 HO2' C F 2 2.379 1.458 5.156 1.00 0.00 H -ATOM 198 O3' C F 2 3.152 -0.317 7.203 1.00 0.00 O -ATOM 199 HO3' C F 2 3.621 0.457 6.865 1.00 0.00 H +HETATM 166 HOP3 OHE F 1 -3.109 4.557 14.996 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.758 5.183 15.554 1.00 0.00 O +ATOM 168 P C F 2 -1.224 4.870 15.911 1.00 0.00 P +ATOM 169 OP1 C F 2 -1.071 3.429 15.903 1.00 0.00 O +ATOM 170 OP2 C F 2 -1.013 5.609 17.170 1.00 0.00 O +ATOM 171 O5' C F 2 -0.351 5.539 14.731 1.00 0.00 O +ATOM 172 C5' C F 2 -0.123 4.847 13.539 1.00 0.00 C +ATOM 173 H5' C F 2 -1.074 4.693 13.096 1.00 0.00 H +ATOM 174 H5'' C F 2 0.437 3.912 13.664 1.00 0.00 H +ATOM 175 C4' C F 2 0.694 5.759 12.632 1.00 0.00 C +ATOM 176 H4' C F 2 1.553 6.019 13.245 1.00 0.00 H +ATOM 177 O4' C F 2 1.308 5.006 11.586 1.00 0.00 O +ATOM 178 C1' C F 2 1.378 5.855 10.448 1.00 0.00 C +ATOM 179 H1' C F 2 2.195 6.588 10.573 1.00 0.00 H +ATOM 180 N1 C F 2 1.599 5.173 9.137 1.00 0.00 N +ATOM 181 C6 C F 2 0.683 5.240 8.121 1.00 0.00 C +ATOM 182 H6 C F 2 -0.248 5.845 8.156 1.00 0.00 H +ATOM 183 C5 C F 2 0.877 4.531 6.992 1.00 0.00 C +ATOM 184 H5 C F 2 0.111 4.529 6.200 1.00 0.00 H +ATOM 185 C4 C F 2 2.107 3.778 6.854 1.00 0.00 C +ATOM 186 N4 C F 2 2.486 3.204 5.766 1.00 0.00 N +ATOM 187 H41 C F 2 3.433 2.818 5.720 1.00 0.00 H +ATOM 188 H42 C F 2 1.981 3.426 4.937 1.00 0.00 H +ATOM 189 N3 C F 2 3.059 3.755 7.775 1.00 0.00 N +ATOM 190 C2 C F 2 2.823 4.535 8.903 1.00 0.00 C +ATOM 191 O2 C F 2 3.715 4.594 9.709 1.00 0.00 O +ATOM 192 C3' C F 2 0.132 7.048 12.028 1.00 0.00 C +ATOM 193 H3' C F 2 -0.875 7.164 12.441 1.00 0.00 H +ATOM 194 C2' C F 2 0.126 6.651 10.527 1.00 0.00 C +ATOM 195 H2' C F 2 -0.763 5.940 10.410 1.00 0.00 H +ATOM 196 O2' C F 2 0.121 7.702 9.567 1.00 0.00 O +ATOM 197 HO2' C F 2 0.207 7.298 8.719 1.00 0.00 H +ATOM 198 O3' C F 2 1.046 8.121 12.329 1.00 0.00 O +ATOM 199 HO3' C F 2 0.928 8.832 11.673 1.00 0.00 H TER 200 C F 2 -HETATM 201 HOP3 OHE G 1 10.158 -10.920 -1.655 1.00 0.00 H -HETATM 202 OP3 OHE G 1 10.345 -11.854 -1.378 1.00 0.00 O -ATOM 203 P G G 2 9.880 -11.988 0.192 1.00 0.00 P -ATOM 204 OP1 G G 2 10.495 -10.939 1.019 1.00 0.00 O -ATOM 205 OP2 G G 2 10.231 -13.406 0.538 1.00 0.00 O -ATOM 206 O5' G G 2 8.296 -11.874 0.200 1.00 0.00 O -ATOM 207 C5' G G 2 7.677 -10.672 -0.082 1.00 0.00 C -ATOM 208 H5' G G 2 7.879 -10.328 -1.099 1.00 0.00 H -ATOM 209 H5'' G G 2 7.850 -10.030 0.743 1.00 0.00 H -ATOM 210 C4' G G 2 6.088 -10.918 0.052 1.00 0.00 C -ATOM 211 H4' G G 2 5.902 -11.157 1.119 1.00 0.00 H -ATOM 212 O4' G G 2 5.494 -9.676 -0.187 1.00 0.00 O -ATOM 213 C1' G G 2 4.184 -9.894 -0.787 1.00 0.00 C -ATOM 214 H1' G G 2 3.459 -10.312 -0.119 1.00 0.00 H -ATOM 215 N9 G G 2 3.726 -8.558 -1.323 1.00 0.00 N -ATOM 216 C8 G G 2 3.439 -8.262 -2.611 1.00 0.00 C -ATOM 217 H8 G G 2 3.512 -9.075 -3.316 1.00 0.00 H -ATOM 218 N7 G G 2 3.211 -7.052 -2.885 1.00 0.00 N -ATOM 219 C5 G G 2 3.128 -6.465 -1.613 1.00 0.00 C -ATOM 220 C6 G G 2 2.791 -5.120 -1.176 1.00 0.00 C -ATOM 221 O6 G G 2 2.501 -4.078 -1.830 1.00 0.00 O -ATOM 222 N1 G G 2 2.708 -5.017 0.226 1.00 0.00 N -ATOM 223 H1 G G 2 2.441 -4.139 0.695 1.00 0.00 H -ATOM 224 C2 G G 2 2.707 -6.047 1.093 1.00 0.00 C -ATOM 225 N2 G G 2 2.702 -5.770 2.346 1.00 0.00 N -ATOM 226 H21 G G 2 2.747 -4.781 2.620 1.00 0.00 H -ATOM 227 H22 G G 2 2.848 -6.575 2.966 1.00 0.00 H -ATOM 228 N3 G G 2 3.141 -7.284 0.828 1.00 0.00 N -ATOM 229 C4 G G 2 3.347 -7.438 -0.567 1.00 0.00 C -ATOM 230 C3' G G 2 5.296 -11.905 -0.822 1.00 0.00 C -ATOM 231 H3' G G 2 5.977 -12.602 -1.295 1.00 0.00 H -ATOM 232 C2' G G 2 4.599 -10.946 -1.756 1.00 0.00 C -ATOM 233 H2' G G 2 5.362 -10.630 -2.586 1.00 0.00 H -ATOM 234 O2' G G 2 3.537 -11.490 -2.573 1.00 0.00 O -ATOM 235 HO2' G G 2 3.498 -12.040 -2.398 1.00 0.00 H -ATOM 236 O3' G G 2 4.472 -12.757 -0.012 1.00 0.00 O -ATOM 237 HO3' G G 2 4.807 -13.225 0.630 1.00 0.00 H +HETATM 201 HOP3 OHE G 1 11.741 -9.878 2.514 1.00 0.00 H +HETATM 202 OP3 OHE G 1 12.621 -10.060 2.857 1.00 0.00 O +ATOM 203 P G G 2 13.573 -8.894 2.161 1.00 0.00 P +ATOM 204 OP1 G G 2 13.605 -8.988 0.734 1.00 0.00 O +ATOM 205 OP2 G G 2 14.851 -8.711 2.887 1.00 0.00 O +ATOM 206 O5' G G 2 12.746 -7.489 2.576 1.00 0.00 O +ATOM 207 C5' G G 2 11.571 -7.103 1.877 1.00 0.00 C +ATOM 208 H5' G G 2 10.863 -7.940 1.802 1.00 0.00 H +ATOM 209 H5'' G G 2 11.783 -6.669 0.846 1.00 0.00 H +ATOM 210 C4' G G 2 10.951 -6.030 2.801 1.00 0.00 C +ATOM 211 H4' G G 2 11.842 -5.435 3.125 1.00 0.00 H +ATOM 212 O4' G G 2 10.112 -5.157 2.123 1.00 0.00 O +ATOM 213 C1' G G 2 8.945 -5.047 2.943 1.00 0.00 C +ATOM 214 H1' G G 2 9.060 -4.214 3.693 1.00 0.00 H +ATOM 215 N9 G G 2 7.657 -4.780 2.276 1.00 0.00 N +ATOM 216 C8 G G 2 6.560 -5.526 2.110 1.00 0.00 C +ATOM 217 H8 G G 2 6.466 -6.528 2.472 1.00 0.00 H +ATOM 218 N7 G G 2 5.604 -4.952 1.436 1.00 0.00 N +ATOM 219 C5 G G 2 6.111 -3.671 1.159 1.00 0.00 C +ATOM 220 C6 G G 2 5.479 -2.481 0.520 1.00 0.00 C +ATOM 221 O6 G G 2 4.382 -2.287 -0.040 1.00 0.00 O +ATOM 222 N1 G G 2 6.349 -1.391 0.554 1.00 0.00 N +ATOM 223 H1 G G 2 5.950 -0.474 0.457 1.00 0.00 H +ATOM 224 C2 G G 2 7.575 -1.401 1.189 1.00 0.00 C +ATOM 225 N2 G G 2 8.183 -0.280 1.263 1.00 0.00 N +ATOM 226 H21 G G 2 7.955 0.428 0.580 1.00 0.00 H +ATOM 227 H22 G G 2 9.090 -0.195 1.754 1.00 0.00 H +ATOM 228 N3 G G 2 8.094 -2.404 1.904 1.00 0.00 N +ATOM 229 C4 G G 2 7.345 -3.552 1.767 1.00 0.00 C +ATOM 230 C3' G G 2 10.290 -6.512 4.142 1.00 0.00 C +ATOM 231 H3' G G 2 10.494 -7.562 4.330 1.00 0.00 H +ATOM 232 C2' G G 2 8.851 -6.333 3.691 1.00 0.00 C +ATOM 233 H2' G G 2 8.662 -7.208 2.999 1.00 0.00 H +ATOM 234 O2' G G 2 7.968 -6.320 4.729 1.00 0.00 O +ATOM 235 HO2' G G 2 7.795 -7.253 4.931 1.00 0.00 H +ATOM 236 O3' G G 2 10.797 -5.737 5.257 1.00 0.00 O +ATOM 237 HO3' G G 2 10.070 -5.675 5.945 1.00 0.00 H TER 238 G G 2 -HETATM 239 HOP3 OHE H 1 8.777 -3.203 -11.789 1.00 0.00 H -HETATM 240 OP3 OHE H 1 9.607 -2.772 -11.707 1.00 0.00 O -ATOM 241 P U H 2 10.028 -1.326 -12.171 1.00 0.00 P -ATOM 242 OP1 U H 2 9.485 -1.363 -13.514 1.00 0.00 O -ATOM 243 OP2 U H 2 11.480 -1.232 -12.113 1.00 0.00 O -ATOM 244 O5' U H 2 9.265 -0.161 -11.271 1.00 0.00 O -ATOM 245 C5' U H 2 7.861 0.024 -11.316 1.00 0.00 C -ATOM 246 H5' U H 2 7.343 -0.834 -10.945 1.00 0.00 H -ATOM 247 H5'' U H 2 7.523 0.283 -12.305 1.00 0.00 H -ATOM 248 C4' U H 2 7.339 1.168 -10.358 1.00 0.00 C -ATOM 249 H4' U H 2 6.344 1.350 -10.753 1.00 0.00 H -ATOM 250 O4' U H 2 7.083 0.838 -9.052 1.00 0.00 O -ATOM 251 C1' U H 2 7.409 2.019 -8.306 1.00 0.00 C -ATOM 252 H1' U H 2 6.522 2.680 -8.387 1.00 0.00 H -ATOM 253 N1 U H 2 7.666 1.726 -6.831 1.00 0.00 N -ATOM 254 C6 U H 2 8.543 0.748 -6.437 1.00 0.00 C -ATOM 255 H6 U H 2 9.114 0.183 -7.160 1.00 0.00 H -ATOM 256 C5 U H 2 8.793 0.507 -5.093 1.00 0.00 C -ATOM 257 H5 U H 2 9.540 -0.266 -4.831 1.00 0.00 H -ATOM 258 C4 U H 2 8.122 1.305 -4.096 1.00 0.00 C -ATOM 259 O4 U H 2 8.187 1.111 -2.875 1.00 0.00 O -ATOM 260 N3 U H 2 7.272 2.252 -4.523 1.00 0.00 N -ATOM 261 H3 U H 2 6.570 2.708 -3.906 1.00 0.00 H -ATOM 262 C2 U H 2 6.942 2.395 -5.877 1.00 0.00 C -ATOM 263 O2 U H 2 5.939 3.178 -6.144 1.00 0.00 O -ATOM 264 C3' U H 2 8.142 2.380 -10.496 1.00 0.00 C -ATOM 265 H3' U H 2 8.987 2.174 -11.231 1.00 0.00 H -ATOM 266 C2' U H 2 8.667 2.509 -9.065 1.00 0.00 C -ATOM 267 H2' U H 2 9.400 1.695 -8.995 1.00 0.00 H -ATOM 268 O2' U H 2 9.024 3.766 -8.543 1.00 0.00 O -ATOM 269 HO2' U H 2 8.237 4.317 -8.602 1.00 0.00 H -ATOM 270 O3' U H 2 7.329 3.449 -10.839 1.00 0.00 O -ATOM 271 HO3' U H 2 7.165 3.330 -11.657 1.00 0.00 H +HETATM 239 HOP3 OHE H 1 7.692 7.078 -6.882 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.312 7.266 -6.143 1.00 0.00 O +ATOM 241 P U H 2 9.306 6.005 -5.859 1.00 0.00 P +ATOM 242 OP1 U H 2 10.359 6.727 -5.146 1.00 0.00 O +ATOM 243 OP2 U H 2 9.663 5.184 -7.107 1.00 0.00 O +ATOM 244 O5' U H 2 8.519 5.141 -4.854 1.00 0.00 O +ATOM 245 C5' U H 2 7.958 5.724 -3.651 1.00 0.00 C +ATOM 246 H5' U H 2 7.063 6.302 -3.915 1.00 0.00 H +ATOM 247 H5'' U H 2 8.675 6.385 -3.213 1.00 0.00 H +ATOM 248 C4' U H 2 7.526 4.705 -2.621 1.00 0.00 C +ATOM 249 H4' U H 2 7.432 5.171 -1.578 1.00 0.00 H +ATOM 250 O4' U H 2 6.346 4.016 -2.923 1.00 0.00 O +ATOM 251 C1' U H 2 6.347 2.824 -2.125 1.00 0.00 C +ATOM 252 H1' U H 2 6.182 3.003 -1.057 1.00 0.00 H +ATOM 253 N1 U H 2 5.319 1.805 -2.574 1.00 0.00 N +ATOM 254 C6 U H 2 4.933 1.735 -3.895 1.00 0.00 C +ATOM 255 H6 U H 2 5.214 2.528 -4.578 1.00 0.00 H +ATOM 256 C5 U H 2 4.263 0.647 -4.317 1.00 0.00 C +ATOM 257 H5 U H 2 3.953 0.496 -5.347 1.00 0.00 H +ATOM 258 C4 U H 2 3.879 -0.398 -3.471 1.00 0.00 C +ATOM 259 O4 U H 2 3.330 -1.429 -3.876 1.00 0.00 O +ATOM 260 N3 U H 2 4.376 -0.301 -2.141 1.00 0.00 N +ATOM 261 H3 U H 2 4.122 -0.972 -1.440 1.00 0.00 H +ATOM 262 C2 U H 2 4.991 0.848 -1.641 1.00 0.00 C +ATOM 263 O2 U H 2 5.126 0.931 -0.419 1.00 0.00 O +ATOM 264 C3' U H 2 8.625 3.591 -2.375 1.00 0.00 C +ATOM 265 H3' U H 2 9.399 3.495 -3.064 1.00 0.00 H +ATOM 266 C2' U H 2 7.750 2.259 -2.343 1.00 0.00 C +ATOM 267 H2' U H 2 7.772 1.835 -3.366 1.00 0.00 H +ATOM 268 O2' U H 2 8.084 1.245 -1.400 1.00 0.00 O +ATOM 269 HO2' U H 2 7.313 0.610 -1.380 1.00 0.00 H +ATOM 270 O3' U H 2 9.270 3.844 -1.141 1.00 0.00 O +ATOM 271 HO3' U H 2 9.934 4.561 -1.346 1.00 0.00 H TER 272 U H 2 ENDMDL MODEL 4 -HETATM 1 HO5' AN A 1 -1.961 11.307 -5.304 1.00 0.00 H -HETATM 2 O5' AN A 1 -2.354 10.531 -5.783 1.00 0.00 O -HETATM 3 C5' AN A 1 -2.206 9.240 -5.035 1.00 0.00 C -HETATM 4 H5' AN A 1 -1.698 9.284 -4.091 1.00 0.00 H -HETATM 5 H5'' AN A 1 -1.713 8.448 -5.653 1.00 0.00 H -HETATM 6 C4' AN A 1 -3.538 8.447 -4.789 1.00 0.00 C -HETATM 7 H4' AN A 1 -4.356 8.491 -5.504 1.00 0.00 H -HETATM 8 O4' AN A 1 -3.137 7.065 -4.595 1.00 0.00 O -HETATM 9 C1' AN A 1 -3.793 6.426 -3.499 1.00 0.00 C -HETATM 10 H1' AN A 1 -4.345 5.552 -3.859 1.00 0.00 H -HETATM 11 N9 AN A 1 -2.779 5.888 -2.595 1.00 0.00 N -HETATM 12 C8 AN A 1 -1.485 6.159 -2.527 1.00 0.00 C -HETATM 13 H8 AN A 1 -0.973 6.882 -3.105 1.00 0.00 H -HETATM 14 N7 AN A 1 -0.846 5.488 -1.605 1.00 0.00 N -HETATM 15 C5 AN A 1 -1.908 4.777 -1.024 1.00 0.00 C -HETATM 16 C6 AN A 1 -1.981 3.777 0.012 1.00 0.00 C -HETATM 17 N6 AN A 1 -0.969 3.433 0.757 1.00 0.00 N -HETATM 18 H61 AN A 1 -1.207 2.828 1.552 1.00 0.00 H -HETATM 19 H62 AN A 1 -0.142 3.939 0.836 1.00 0.00 H -HETATM 20 N1 AN A 1 -3.157 3.116 0.215 1.00 0.00 N -HETATM 21 C2 AN A 1 -4.184 3.481 -0.530 1.00 0.00 C -HETATM 22 H2 AN A 1 -5.130 2.945 -0.247 1.00 0.00 H -HETATM 23 N3 AN A 1 -4.243 4.367 -1.508 1.00 0.00 N -HETATM 24 C4 AN A 1 -3.060 4.930 -1.740 1.00 0.00 C -HETATM 25 C3' AN A 1 -4.101 8.733 -3.311 1.00 0.00 C -HETATM 26 H3' AN A 1 -3.350 8.998 -2.511 1.00 0.00 H -HETATM 27 C2' AN A 1 -4.853 7.419 -2.971 1.00 0.00 C -HETATM 28 H2' AN A 1 -4.973 7.350 -1.852 1.00 0.00 H -HETATM 29 O2' AN A 1 -6.067 7.025 -3.532 1.00 0.00 O -HETATM 30 HO2' AN A 1 -6.757 7.206 -3.105 1.00 0.00 H -HETATM 31 O3' AN A 1 -5.005 9.801 -3.192 1.00 0.00 O -HETATM 32 HO3' AN A 1 -4.575 10.631 -3.497 1.00 0.00 H +HETATM 1 HO5' AN A 1 -6.948 9.123 -1.257 1.00 0.00 H +HETATM 2 O5' AN A 1 -6.788 8.935 -0.303 1.00 0.00 O +HETATM 3 C5' AN A 1 -6.310 7.643 0.025 1.00 0.00 C +HETATM 4 H5' AN A 1 -6.153 7.587 1.127 1.00 0.00 H +HETATM 5 H5'' AN A 1 -5.345 7.523 -0.496 1.00 0.00 H +HETATM 6 C4' AN A 1 -7.178 6.497 -0.443 1.00 0.00 C +HETATM 7 H4' AN A 1 -7.468 6.610 -1.479 1.00 0.00 H +HETATM 8 O4' AN A 1 -6.497 5.264 -0.313 1.00 0.00 O +HETATM 9 C1' AN A 1 -7.364 4.402 0.447 1.00 0.00 C +HETATM 10 H1' AN A 1 -8.159 3.904 -0.158 1.00 0.00 H +HETATM 11 N9 AN A 1 -6.584 3.214 0.963 1.00 0.00 N +HETATM 12 C8 AN A 1 -5.499 3.137 1.842 1.00 0.00 C +HETATM 13 H8 AN A 1 -4.938 4.029 2.101 1.00 0.00 H +HETATM 14 N7 AN A 1 -5.244 1.944 2.330 1.00 0.00 N +HETATM 15 C5 AN A 1 -6.244 1.148 1.761 1.00 0.00 C +HETATM 16 C6 AN A 1 -6.656 -0.212 1.880 1.00 0.00 C +HETATM 17 N6 AN A 1 -6.012 -1.096 2.589 1.00 0.00 N +HETATM 18 H61 AN A 1 -6.284 -2.087 2.658 1.00 0.00 H +HETATM 19 H62 AN A 1 -5.107 -0.735 2.929 1.00 0.00 H +HETATM 20 N1 AN A 1 -7.700 -0.693 1.200 1.00 0.00 N +HETATM 21 C2 AN A 1 -8.223 0.115 0.283 1.00 0.00 C +HETATM 22 H2 AN A 1 -9.074 -0.353 -0.306 1.00 0.00 H +HETATM 23 N3 AN A 1 -7.973 1.382 0.064 1.00 0.00 N +HETATM 24 C4 AN A 1 -6.987 1.900 0.815 1.00 0.00 C +HETATM 25 C3' AN A 1 -8.429 6.421 0.508 1.00 0.00 C +HETATM 26 H3' AN A 1 -8.586 7.350 1.010 1.00 0.00 H +HETATM 27 C2' AN A 1 -8.044 5.264 1.459 1.00 0.00 C +HETATM 28 H2' AN A 1 -7.308 5.566 2.157 1.00 0.00 H +HETATM 29 O2' AN A 1 -9.202 4.843 2.182 1.00 0.00 O +HETATM 30 HO2' AN A 1 -9.238 3.935 2.316 1.00 0.00 H +HETATM 31 O3' AN A 1 -9.595 6.179 -0.269 1.00 0.00 O +HETATM 32 HO3' AN A 1 -9.374 6.593 -1.084 1.00 0.00 H TER 33 AN A 1 -HETATM 34 HO5' CN B 1 -10.541 -1.657 -8.216 1.00 0.00 H -HETATM 35 O5' CN B 1 -10.848 -0.747 -8.054 1.00 0.00 O -HETATM 36 C5' CN B 1 -9.906 0.123 -8.627 1.00 0.00 C -HETATM 37 H5' CN B 1 -9.882 1.092 -8.150 1.00 0.00 H -HETATM 38 H5'' CN B 1 -10.163 0.229 -9.673 1.00 0.00 H -HETATM 39 C4' CN B 1 -8.413 -0.494 -8.547 1.00 0.00 C -HETATM 40 H4' CN B 1 -7.892 0.240 -9.195 1.00 0.00 H -HETATM 41 O4' CN B 1 -7.923 -0.720 -7.233 1.00 0.00 O -HETATM 42 C1' CN B 1 -6.710 -1.425 -7.472 1.00 0.00 C -HETATM 43 H1' CN B 1 -5.886 -0.730 -7.386 1.00 0.00 H -HETATM 44 N1 CN B 1 -6.429 -2.261 -6.236 1.00 0.00 N -HETATM 45 C6 CN B 1 -5.648 -1.671 -5.252 1.00 0.00 C -HETATM 46 H6 CN B 1 -5.222 -0.657 -5.359 1.00 0.00 H -HETATM 47 C5 CN B 1 -5.299 -2.269 -4.114 1.00 0.00 C -HETATM 48 H5 CN B 1 -4.542 -1.815 -3.495 1.00 0.00 H -HETATM 49 C4 CN B 1 -5.818 -3.587 -3.979 1.00 0.00 C -HETATM 50 N4 CN B 1 -5.339 -4.246 -2.973 1.00 0.00 N -HETATM 51 H41 CN B 1 -5.578 -5.173 -2.813 1.00 0.00 H -HETATM 52 H42 CN B 1 -4.503 -3.889 -2.541 1.00 0.00 H -HETATM 53 N3 CN B 1 -6.624 -4.183 -4.872 1.00 0.00 N -HETATM 54 C2 CN B 1 -6.838 -3.556 -6.106 1.00 0.00 C -HETATM 55 O2 CN B 1 -7.420 -4.170 -6.955 1.00 0.00 O -HETATM 56 C3' CN B 1 -8.203 -1.826 -9.274 1.00 0.00 C -HETATM 57 H3' CN B 1 -8.836 -2.532 -8.765 1.00 0.00 H -HETATM 58 C2' CN B 1 -6.708 -2.077 -8.828 1.00 0.00 C -HETATM 59 H2' CN B 1 -6.445 -3.144 -8.728 1.00 0.00 H -HETATM 60 O2' CN B 1 -5.692 -1.464 -9.688 1.00 0.00 O -HETATM 61 HO2' CN B 1 -4.844 -1.904 -9.486 1.00 0.00 H -HETATM 62 O3' CN B 1 -8.433 -1.775 -10.669 1.00 0.00 O -HETATM 63 HO3' CN B 1 -9.403 -1.207 -11.001 1.00 0.00 H +HETATM 34 HO5' CN B 1 -9.960 -7.042 -1.028 1.00 0.00 H +HETATM 35 O5' CN B 1 -10.154 -6.099 -0.888 1.00 0.00 O +HETATM 36 C5' CN B 1 -8.843 -5.456 -0.960 1.00 0.00 C +HETATM 37 H5' CN B 1 -9.014 -4.332 -0.871 1.00 0.00 H +HETATM 38 H5'' CN B 1 -8.354 -5.642 -1.891 1.00 0.00 H +HETATM 39 C4' CN B 1 -7.882 -5.903 0.197 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.998 -6.985 0.253 1.00 0.00 H +HETATM 41 O4' CN B 1 -6.565 -5.513 -0.143 1.00 0.00 O +HETATM 42 C1' CN B 1 -5.970 -5.009 1.012 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.710 -5.826 1.733 1.00 0.00 H +HETATM 44 N1 CN B 1 -4.711 -4.128 0.774 1.00 0.00 N +HETATM 45 C6 CN B 1 -4.812 -2.897 0.163 1.00 0.00 C +HETATM 46 H6 CN B 1 -5.777 -2.412 -0.007 1.00 0.00 H +HETATM 47 C5 CN B 1 -3.728 -2.204 -0.181 1.00 0.00 C +HETATM 48 H5 CN B 1 -3.842 -1.256 -0.727 1.00 0.00 H +HETATM 49 C4 CN B 1 -2.466 -2.763 0.190 1.00 0.00 C +HETATM 50 N4 CN B 1 -1.379 -2.092 -0.087 1.00 0.00 N +HETATM 51 H41 CN B 1 -0.580 -2.361 0.386 1.00 0.00 H +HETATM 52 H42 CN B 1 -1.432 -1.213 -0.605 1.00 0.00 H +HETATM 53 N3 CN B 1 -2.362 -3.833 0.923 1.00 0.00 N +HETATM 54 C2 CN B 1 -3.463 -4.514 1.249 1.00 0.00 C +HETATM 55 O2 CN B 1 -3.377 -5.529 1.964 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.294 -5.288 1.600 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.215 -4.745 1.560 1.00 0.00 H +HETATM 58 C2' CN B 1 -7.072 -4.281 1.764 1.00 0.00 C +HETATM 59 H2' CN B 1 -7.370 -3.400 1.188 1.00 0.00 H +HETATM 60 O2' CN B 1 -6.698 -3.822 2.997 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.759 -4.552 3.592 1.00 0.00 H +HETATM 62 O3' CN B 1 -8.296 -6.370 2.504 1.00 0.00 O +HETATM 63 HO3' CN B 1 -9.066 -6.879 2.315 1.00 0.00 H TER 64 CN B 1 -HETATM 65 HO5' GN C 1 -2.449 -3.739 -1.614 1.00 0.00 H -HETATM 66 O5' GN C 1 -3.026 -3.036 -1.118 1.00 0.00 O -HETATM 67 C5' GN C 1 -3.122 -3.603 0.178 1.00 0.00 C -HETATM 68 H5' GN C 1 -3.970 -3.262 0.702 1.00 0.00 H -HETATM 69 H5'' GN C 1 -2.218 -3.317 0.771 1.00 0.00 H -HETATM 70 C4' GN C 1 -3.347 -5.102 0.274 1.00 0.00 C -HETATM 71 H4' GN C 1 -2.816 -5.658 -0.534 1.00 0.00 H -HETATM 72 O4' GN C 1 -2.833 -5.636 1.420 1.00 0.00 O -HETATM 73 C1' GN C 1 -3.836 -6.476 1.926 1.00 0.00 C -HETATM 74 H1' GN C 1 -3.743 -7.420 1.370 1.00 0.00 H -HETATM 75 N9 GN C 1 -3.761 -6.744 3.404 1.00 0.00 N -HETATM 76 C8 GN C 1 -3.772 -7.964 4.027 1.00 0.00 C -HETATM 77 H8 GN C 1 -3.756 -8.871 3.401 1.00 0.00 H -HETATM 78 N7 GN C 1 -3.949 -7.928 5.350 1.00 0.00 N -HETATM 79 C5 GN C 1 -3.918 -6.524 5.592 1.00 0.00 C -HETATM 80 C6 GN C 1 -3.959 -5.815 6.828 1.00 0.00 C -HETATM 81 O6 GN C 1 -4.166 -6.304 7.923 1.00 0.00 O -HETATM 82 N1 GN C 1 -3.841 -4.468 6.648 1.00 0.00 N -HETATM 83 H1 GN C 1 -3.759 -3.946 7.466 1.00 0.00 H -HETATM 84 C2 GN C 1 -3.651 -3.840 5.451 1.00 0.00 C -HETATM 85 N2 GN C 1 -3.633 -2.577 5.549 1.00 0.00 N -HETATM 86 H21 GN C 1 -3.635 -2.146 6.486 1.00 0.00 H -HETATM 87 H22 GN C 1 -3.661 -2.066 4.697 1.00 0.00 H -HETATM 88 N3 GN C 1 -3.648 -4.420 4.276 1.00 0.00 N -HETATM 89 C4 GN C 1 -3.738 -5.811 4.450 1.00 0.00 C -HETATM 90 C3' GN C 1 -4.881 -5.423 0.109 1.00 0.00 C -HETATM 91 H3' GN C 1 -5.581 -4.618 -0.188 1.00 0.00 H -HETATM 92 C2' GN C 1 -5.208 -5.899 1.478 1.00 0.00 C -HETATM 93 H2' GN C 1 -5.597 -5.036 2.071 1.00 0.00 H -HETATM 94 O2' GN C 1 -6.212 -6.914 1.650 1.00 0.00 O -HETATM 95 HO2' GN C 1 -7.028 -6.447 1.441 1.00 0.00 H -HETATM 96 O3' GN C 1 -4.987 -6.385 -0.963 1.00 0.00 O -HETATM 97 HO3' GN C 1 -5.297 -6.024 -1.648 1.00 0.00 H +HETATM 65 HO5' GN C 1 -2.504 5.035 -9.715 1.00 0.00 H +HETATM 66 O5' GN C 1 -1.700 5.278 -9.158 1.00 0.00 O +HETATM 67 C5' GN C 1 -1.857 4.884 -7.801 1.00 0.00 C +HETATM 68 H5' GN C 1 -2.366 5.573 -7.180 1.00 0.00 H +HETATM 69 H5'' GN C 1 -0.874 4.818 -7.344 1.00 0.00 H +HETATM 70 C4' GN C 1 -2.610 3.496 -7.749 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.857 3.183 -8.757 1.00 0.00 H +HETATM 72 O4' GN C 1 -1.888 2.566 -6.980 1.00 0.00 O +HETATM 73 C1' GN C 1 -2.787 1.576 -6.472 1.00 0.00 C +HETATM 74 H1' GN C 1 -2.604 0.650 -7.036 1.00 0.00 H +HETATM 75 N9 GN C 1 -2.519 1.211 -5.040 1.00 0.00 N +HETATM 76 C8 GN C 1 -2.061 -0.006 -4.659 1.00 0.00 C +HETATM 77 H8 GN C 1 -1.702 -0.740 -5.362 1.00 0.00 H +HETATM 78 N7 GN C 1 -2.052 -0.253 -3.348 1.00 0.00 N +HETATM 79 C5 GN C 1 -2.438 0.945 -2.762 1.00 0.00 C +HETATM 80 C6 GN C 1 -2.672 1.333 -1.435 1.00 0.00 C +HETATM 81 O6 GN C 1 -2.608 0.690 -0.439 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.122 2.624 -1.291 1.00 0.00 N +HETATM 83 H1 GN C 1 -3.073 3.041 -0.397 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.349 3.442 -2.379 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.780 4.612 -2.165 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.978 4.934 -1.203 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.986 5.111 -3.028 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.430 3.055 -3.616 1.00 0.00 N +HETATM 89 C4 GN C 1 -2.841 1.831 -3.826 1.00 0.00 C +HETATM 90 C3' GN C 1 -3.999 3.505 -7.034 1.00 0.00 C +HETATM 91 H3' GN C 1 -3.805 3.847 -5.977 1.00 0.00 H +HETATM 92 C2' GN C 1 -4.207 1.985 -6.815 1.00 0.00 C +HETATM 93 H2' GN C 1 -4.889 1.849 -5.987 1.00 0.00 H +HETATM 94 O2' GN C 1 -4.739 1.337 -7.974 1.00 0.00 O +HETATM 95 HO2' GN C 1 -5.679 1.411 -8.026 1.00 0.00 H +HETATM 96 O3' GN C 1 -5.104 4.303 -7.567 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.827 3.726 -7.620 1.00 0.00 H TER 98 GN C 1 -HETATM 99 HO5' UN D 1 -11.201 1.357 2.293 1.00 0.00 H -HETATM 100 O5' UN D 1 -10.669 2.022 2.969 1.00 0.00 O -HETATM 101 C5' UN D 1 -9.269 1.810 3.125 1.00 0.00 C -HETATM 102 H5' UN D 1 -8.750 2.597 2.687 1.00 0.00 H -HETATM 103 H5'' UN D 1 -8.985 0.975 2.590 1.00 0.00 H -HETATM 104 C4' UN D 1 -8.891 1.567 4.694 1.00 0.00 C -HETATM 105 H4' UN D 1 -9.622 0.773 5.004 1.00 0.00 H -HETATM 106 O4' UN D 1 -7.469 1.091 4.701 1.00 0.00 O -HETATM 107 C1' UN D 1 -6.708 2.104 5.335 1.00 0.00 C -HETATM 108 H1' UN D 1 -6.721 1.876 6.353 1.00 0.00 H -HETATM 109 N1 UN D 1 -5.336 2.122 4.825 1.00 0.00 N -HETATM 110 C6 UN D 1 -4.335 1.585 5.615 1.00 0.00 C -HETATM 111 H6 UN D 1 -4.624 1.285 6.573 1.00 0.00 H -HETATM 112 C5 UN D 1 -3.062 1.569 5.184 1.00 0.00 C -HETATM 113 H5 UN D 1 -2.304 1.122 5.796 1.00 0.00 H -HETATM 114 C4 UN D 1 -2.619 1.962 3.826 1.00 0.00 C -HETATM 115 O4 UN D 1 -1.507 1.956 3.352 1.00 0.00 O -HETATM 116 N3 UN D 1 -3.788 2.380 3.102 1.00 0.00 N -HETATM 117 H3 UN D 1 -3.688 2.628 2.167 1.00 0.00 H -HETATM 118 C2 UN D 1 -5.043 2.495 3.545 1.00 0.00 C -HETATM 119 O2 UN D 1 -5.915 2.888 2.729 1.00 0.00 O -HETATM 120 C3' UN D 1 -8.997 2.789 5.598 1.00 0.00 C -HETATM 121 H3' UN D 1 -9.901 3.346 5.328 1.00 0.00 H -HETATM 122 C2' UN D 1 -7.609 3.420 5.395 1.00 0.00 C -HETATM 123 H2' UN D 1 -7.591 3.747 4.283 1.00 0.00 H -HETATM 124 O2' UN D 1 -7.145 4.382 6.288 1.00 0.00 O -HETATM 125 HO2' UN D 1 -7.293 4.006 7.136 1.00 0.00 H -HETATM 126 O3' UN D 1 -9.213 2.406 6.985 1.00 0.00 O -HETATM 127 HO3' UN D 1 -8.343 2.218 7.298 1.00 0.00 H +HETATM 99 HO5' UN D 1 0.470 6.489 -0.197 1.00 0.00 H +HETATM 100 O5' UN D 1 0.770 6.353 0.712 1.00 0.00 O +HETATM 101 C5' UN D 1 0.579 4.909 0.840 1.00 0.00 C +HETATM 102 H5' UN D 1 0.761 4.727 1.871 1.00 0.00 H +HETATM 103 H5'' UN D 1 1.321 4.389 0.282 1.00 0.00 H +HETATM 104 C4' UN D 1 -0.845 4.372 0.597 1.00 0.00 C +HETATM 105 H4' UN D 1 -0.985 4.452 -0.501 1.00 0.00 H +HETATM 106 O4' UN D 1 -0.974 2.999 1.019 1.00 0.00 O +HETATM 107 C1' UN D 1 -1.864 2.980 2.155 1.00 0.00 C +HETATM 108 H1' UN D 1 -2.927 2.728 1.762 1.00 0.00 H +HETATM 109 N1 UN D 1 -1.587 1.866 3.061 1.00 0.00 N +HETATM 110 C6 UN D 1 -2.333 0.701 2.982 1.00 0.00 C +HETATM 111 H6 UN D 1 -2.956 0.636 2.083 1.00 0.00 H +HETATM 112 C5 UN D 1 -1.982 -0.264 3.852 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.522 -1.200 3.796 1.00 0.00 H +HETATM 114 C4 UN D 1 -1.141 -0.072 4.956 1.00 0.00 C +HETATM 115 O4 UN D 1 -1.026 -0.845 5.895 1.00 0.00 O +HETATM 116 N3 UN D 1 -0.398 1.077 4.919 1.00 0.00 N +HETATM 117 H3 UN D 1 0.309 1.262 5.606 1.00 0.00 H +HETATM 118 C2 UN D 1 -0.652 2.077 4.051 1.00 0.00 C +HETATM 119 O2 UN D 1 0.160 3.027 4.144 1.00 0.00 O +HETATM 120 C3' UN D 1 -1.918 5.147 1.340 1.00 0.00 C +HETATM 121 H3' UN D 1 -1.712 6.185 1.474 1.00 0.00 H +HETATM 122 C2' UN D 1 -2.011 4.404 2.671 1.00 0.00 C +HETATM 123 H2' UN D 1 -1.142 4.744 3.230 1.00 0.00 H +HETATM 124 O2' UN D 1 -3.163 4.740 3.454 1.00 0.00 O +HETATM 125 HO2' UN D 1 -2.965 5.609 3.758 1.00 0.00 H +HETATM 126 O3' UN D 1 -3.148 5.065 0.665 1.00 0.00 O +HETATM 127 HO3' UN D 1 -3.796 5.471 1.225 1.00 0.00 H TER 128 UN D 1 -HETATM 129 HOP3 OHE E 1 9.416 10.813 7.181 1.00 0.00 H -HETATM 130 OP3 OHE E 1 9.755 10.122 7.073 1.00 0.00 O -ATOM 131 P A E 2 10.278 9.933 5.494 1.00 0.00 P -ATOM 132 OP1 A E 2 10.700 8.492 5.260 1.00 0.00 O -ATOM 133 OP2 A E 2 11.161 11.036 4.989 1.00 0.00 O -ATOM 134 O5' A E 2 8.751 10.063 4.917 1.00 0.00 O -ATOM 135 C5' A E 2 7.966 8.925 4.682 1.00 0.00 C -ATOM 136 H5' A E 2 7.932 8.336 5.657 1.00 0.00 H -ATOM 137 H5'' A E 2 8.426 8.256 4.020 1.00 0.00 H -ATOM 138 C4' A E 2 6.580 9.246 4.140 1.00 0.00 C -ATOM 139 H4' A E 2 6.740 9.829 3.219 1.00 0.00 H -ATOM 140 O4' A E 2 5.811 8.059 3.790 1.00 0.00 O -ATOM 141 C1' A E 2 4.486 8.149 4.253 1.00 0.00 C -ATOM 142 H1' A E 2 4.020 8.899 3.537 1.00 0.00 H -ATOM 143 N9 A E 2 3.701 6.872 4.153 1.00 0.00 N -ATOM 144 C8 A E 2 3.616 6.010 5.215 1.00 0.00 C -ATOM 145 H8 A E 2 4.061 6.202 6.202 1.00 0.00 H -ATOM 146 N7 A E 2 2.981 4.894 4.928 1.00 0.00 N -ATOM 147 C5 A E 2 2.597 5.039 3.568 1.00 0.00 C -ATOM 148 C6 A E 2 1.885 4.196 2.704 1.00 0.00 C -ATOM 149 N6 A E 2 1.550 2.961 2.904 1.00 0.00 N -ATOM 150 H61 A E 2 1.052 2.427 2.197 1.00 0.00 H -ATOM 151 H62 A E 2 1.894 2.525 3.712 1.00 0.00 H -ATOM 152 N1 A E 2 1.710 4.660 1.467 1.00 0.00 N -ATOM 153 C2 A E 2 2.130 5.862 1.190 1.00 0.00 C -ATOM 154 H2 A E 2 1.868 6.160 0.143 1.00 0.00 H -ATOM 155 N3 A E 2 2.869 6.790 1.840 1.00 0.00 N -ATOM 156 C4 A E 2 3.040 6.263 3.084 1.00 0.00 C -ATOM 157 C3' A E 2 5.603 9.956 5.143 1.00 0.00 C -ATOM 158 H3' A E 2 6.066 10.461 5.975 1.00 0.00 H -ATOM 159 C2' A E 2 4.614 8.847 5.573 1.00 0.00 C -ATOM 160 H2' A E 2 5.023 8.135 6.269 1.00 0.00 H -ATOM 161 O2' A E 2 3.384 9.251 6.229 1.00 0.00 O -ATOM 162 HO2' A E 2 2.908 9.533 5.580 1.00 0.00 H -ATOM 163 O3' A E 2 4.929 11.012 4.390 1.00 0.00 O -ATOM 164 HO3' A E 2 4.556 10.529 3.646 1.00 0.00 H +HETATM 129 HOP3 OHE E 1 -1.945 -11.226 -9.438 1.00 0.00 H +HETATM 130 OP3 OHE E 1 -1.676 -11.917 -10.095 1.00 0.00 O +ATOM 131 P A E 2 -0.233 -11.654 -10.744 1.00 0.00 P +ATOM 132 OP1 A E 2 -0.189 -12.287 -12.101 1.00 0.00 O +ATOM 133 OP2 A E 2 0.844 -12.054 -9.784 1.00 0.00 O +ATOM 134 O5' A E 2 -0.300 -10.031 -10.906 1.00 0.00 O +ATOM 135 C5' A E 2 -0.198 -9.198 -9.750 1.00 0.00 C +ATOM 136 H5' A E 2 0.840 -9.090 -9.513 1.00 0.00 H +ATOM 137 H5'' A E 2 -0.723 -9.525 -8.858 1.00 0.00 H +ATOM 138 C4' A E 2 -0.897 -7.866 -9.979 1.00 0.00 C +ATOM 139 H4' A E 2 -1.936 -8.142 -10.241 1.00 0.00 H +ATOM 140 O4' A E 2 -0.733 -7.009 -8.814 1.00 0.00 O +ATOM 141 C1' A E 2 -0.118 -5.798 -9.206 1.00 0.00 C +ATOM 142 H1' A E 2 -0.922 -5.146 -9.674 1.00 0.00 H +ATOM 143 N9 A E 2 0.459 -5.080 -7.981 1.00 0.00 N +ATOM 144 C8 A E 2 1.737 -4.817 -7.569 1.00 0.00 C +ATOM 145 H8 A E 2 2.576 -5.060 -8.196 1.00 0.00 H +ATOM 146 N7 A E 2 1.793 -4.288 -6.360 1.00 0.00 N +ATOM 147 C5 A E 2 0.490 -4.022 -5.955 1.00 0.00 C +ATOM 148 C6 A E 2 -0.113 -3.536 -4.823 1.00 0.00 C +ATOM 149 N6 A E 2 0.451 -2.977 -3.754 1.00 0.00 N +ATOM 150 H61 A E 2 -0.097 -2.365 -3.187 1.00 0.00 H +ATOM 151 H62 A E 2 1.407 -2.833 -3.771 1.00 0.00 H +ATOM 152 N1 A E 2 -1.465 -3.555 -4.769 1.00 0.00 N +ATOM 153 C2 A E 2 -2.178 -3.968 -5.808 1.00 0.00 C +ATOM 154 H2 A E 2 -3.296 -3.906 -5.799 1.00 0.00 H +ATOM 155 N3 A E 2 -1.674 -4.457 -6.904 1.00 0.00 N +ATOM 156 C4 A E 2 -0.339 -4.537 -6.926 1.00 0.00 C +ATOM 157 C3' A E 2 -0.105 -7.160 -11.124 1.00 0.00 C +ATOM 158 H3' A E 2 0.451 -7.852 -11.757 1.00 0.00 H +ATOM 159 C2' A E 2 0.883 -6.320 -10.293 1.00 0.00 C +ATOM 160 H2' A E 2 1.617 -7.006 -9.857 1.00 0.00 H +ATOM 161 O2' A E 2 1.628 -5.261 -11.004 1.00 0.00 O +ATOM 162 HO2' A E 2 2.170 -4.725 -10.396 1.00 0.00 H +ATOM 163 O3' A E 2 -1.014 -6.498 -11.947 1.00 0.00 O +ATOM 164 HO3' A E 2 -1.094 -5.618 -11.598 1.00 0.00 H TER 165 A E 2 -HETATM 166 HOP3 OHE F 1 -1.771 -3.561 9.563 1.00 0.00 H -HETATM 167 OP3 OHE F 1 -2.372 -3.426 9.325 1.00 0.00 O -ATOM 168 P C F 2 -2.380 -1.870 9.079 1.00 0.00 P -ATOM 169 OP1 C F 2 -2.512 -1.239 10.360 1.00 0.00 O -ATOM 170 OP2 C F 2 -3.438 -1.607 8.113 1.00 0.00 O -ATOM 171 O5' C F 2 -1.008 -1.553 8.336 1.00 0.00 O -ATOM 172 C5' C F 2 -0.796 -1.849 6.999 1.00 0.00 C -ATOM 173 H5' C F 2 -1.352 -1.182 6.378 1.00 0.00 H -ATOM 174 H5'' C F 2 -1.316 -2.764 6.748 1.00 0.00 H -ATOM 175 C4' C F 2 0.677 -1.964 6.484 1.00 0.00 C -ATOM 176 H4' C F 2 1.209 -2.838 6.990 1.00 0.00 H -ATOM 177 O4' C F 2 0.651 -2.209 5.100 1.00 0.00 O -ATOM 178 C1' C F 2 1.622 -1.401 4.394 1.00 0.00 C -ATOM 179 H1' C F 2 2.618 -1.696 4.628 1.00 0.00 H -ATOM 180 N1 C F 2 1.263 -1.409 2.925 1.00 0.00 N -ATOM 181 C6 C F 2 0.298 -0.649 2.305 1.00 0.00 C -ATOM 182 H6 C F 2 0.009 0.245 2.825 1.00 0.00 H -ATOM 183 C5 C F 2 -0.187 -0.991 1.092 1.00 0.00 C -ATOM 184 H5 C F 2 -0.903 -0.400 0.569 1.00 0.00 H -ATOM 185 C4 C F 2 0.419 -2.195 0.556 1.00 0.00 C -ATOM 186 N4 C F 2 -0.097 -2.559 -0.603 1.00 0.00 N -ATOM 187 H41 C F 2 0.515 -3.148 -1.174 1.00 0.00 H -ATOM 188 H42 C F 2 -1.070 -2.361 -0.820 1.00 0.00 H -ATOM 189 N3 C F 2 1.486 -2.786 0.998 1.00 0.00 N -ATOM 190 C2 C F 2 1.996 -2.336 2.192 1.00 0.00 C -ATOM 191 O2 C F 2 3.077 -2.752 2.607 1.00 0.00 O -ATOM 192 C3' C F 2 1.571 -0.663 6.597 1.00 0.00 C -ATOM 193 H3' C F 2 1.064 0.177 7.243 1.00 0.00 H -ATOM 194 C2' C F 2 1.480 -0.083 5.145 1.00 0.00 C -ATOM 195 H2' C F 2 0.390 0.262 4.983 1.00 0.00 H -ATOM 196 O2' C F 2 2.360 0.977 4.781 1.00 0.00 O -ATOM 197 HO2' C F 2 1.909 1.579 5.009 1.00 0.00 H -ATOM 198 O3' C F 2 2.922 -0.976 7.095 1.00 0.00 O -ATOM 199 HO3' C F 2 3.407 -0.217 7.339 1.00 0.00 H +HETATM 166 HOP3 OHE F 1 -2.618 4.052 15.225 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.501 4.929 15.569 1.00 0.00 O +ATOM 168 P C F 2 -0.960 5.048 16.076 1.00 0.00 P +ATOM 169 OP1 C F 2 -0.457 3.640 16.295 1.00 0.00 O +ATOM 170 OP2 C F 2 -1.058 6.008 17.218 1.00 0.00 O +ATOM 171 O5' C F 2 -0.043 5.659 14.946 1.00 0.00 O +ATOM 172 C5' C F 2 0.127 5.042 13.694 1.00 0.00 C +ATOM 173 H5' C F 2 -0.838 5.013 13.240 1.00 0.00 H +ATOM 174 H5'' C F 2 0.589 4.054 13.789 1.00 0.00 H +ATOM 175 C4' C F 2 1.025 5.864 12.836 1.00 0.00 C +ATOM 176 H4' C F 2 1.968 6.080 13.424 1.00 0.00 H +ATOM 177 O4' C F 2 1.342 5.098 11.672 1.00 0.00 O +ATOM 178 C1' C F 2 1.391 5.927 10.537 1.00 0.00 C +ATOM 179 H1' C F 2 2.280 6.605 10.573 1.00 0.00 H +ATOM 180 N1 C F 2 1.678 5.220 9.194 1.00 0.00 N +ATOM 181 C6 C F 2 0.639 5.021 8.325 1.00 0.00 C +ATOM 182 H6 C F 2 -0.312 5.537 8.512 1.00 0.00 H +ATOM 183 C5 C F 2 0.840 4.379 7.179 1.00 0.00 C +ATOM 184 H5 C F 2 0.101 4.231 6.437 1.00 0.00 H +ATOM 185 C4 C F 2 2.125 3.860 6.919 1.00 0.00 C +ATOM 186 N4 C F 2 2.399 3.192 5.825 1.00 0.00 N +ATOM 187 H41 C F 2 3.339 2.843 5.704 1.00 0.00 H +ATOM 188 H42 C F 2 1.636 3.151 5.204 1.00 0.00 H +ATOM 189 N3 C F 2 3.141 3.950 7.760 1.00 0.00 N +ATOM 190 C2 C F 2 2.925 4.620 8.937 1.00 0.00 C +ATOM 191 O2 C F 2 3.807 4.671 9.758 1.00 0.00 O +ATOM 192 C3' C F 2 0.401 7.153 12.275 1.00 0.00 C +ATOM 193 H3' C F 2 -0.517 7.416 12.796 1.00 0.00 H +ATOM 194 C2' C F 2 0.141 6.828 10.782 1.00 0.00 C +ATOM 195 H2' C F 2 -0.720 6.171 10.673 1.00 0.00 H +ATOM 196 O2' C F 2 -0.006 7.891 9.840 1.00 0.00 O +ATOM 197 HO2' C F 2 -0.117 7.419 9.006 1.00 0.00 H +ATOM 198 O3' C F 2 1.438 8.112 12.385 1.00 0.00 O +ATOM 199 HO3' C F 2 1.064 8.953 12.055 1.00 0.00 H TER 200 C F 2 -HETATM 201 HOP3 OHE G 1 9.137 -14.297 -0.759 1.00 0.00 H -HETATM 202 OP3 OHE G 1 9.780 -13.596 -0.740 1.00 0.00 O -ATOM 203 P G G 2 9.791 -12.959 0.713 1.00 0.00 P -ATOM 204 OP1 G G 2 10.756 -11.853 0.733 1.00 0.00 O -ATOM 205 OP2 G G 2 10.136 -14.069 1.620 1.00 0.00 O -ATOM 206 O5' G G 2 8.219 -12.505 0.859 1.00 0.00 O -ATOM 207 C5' G G 2 7.599 -11.332 0.205 1.00 0.00 C -ATOM 208 H5' G G 2 7.710 -11.308 -0.876 1.00 0.00 H -ATOM 209 H5'' G G 2 8.153 -10.443 0.439 1.00 0.00 H -ATOM 210 C4' G G 2 6.118 -11.197 0.710 1.00 0.00 C -ATOM 211 H4' G G 2 6.087 -11.374 1.769 1.00 0.00 H -ATOM 212 O4' G G 2 5.634 -9.867 0.378 1.00 0.00 O -ATOM 213 C1' G G 2 4.400 -10.026 -0.308 1.00 0.00 C -ATOM 214 H1' G G 2 3.652 -10.207 0.404 1.00 0.00 H -ATOM 215 N9 G G 2 3.986 -8.816 -1.161 1.00 0.00 N -ATOM 216 C8 G G 2 3.880 -8.698 -2.518 1.00 0.00 C -ATOM 217 H8 G G 2 3.906 -9.547 -3.201 1.00 0.00 H -ATOM 218 N7 G G 2 3.352 -7.556 -2.977 1.00 0.00 N -ATOM 219 C5 G G 2 3.211 -6.851 -1.842 1.00 0.00 C -ATOM 220 C6 G G 2 2.669 -5.568 -1.546 1.00 0.00 C -ATOM 221 O6 G G 2 2.139 -4.752 -2.312 1.00 0.00 O -ATOM 222 N1 G G 2 2.698 -5.225 -0.211 1.00 0.00 N -ATOM 223 H1 G G 2 2.395 -4.323 0.066 1.00 0.00 H -ATOM 224 C2 G G 2 3.095 -6.074 0.746 1.00 0.00 C -ATOM 225 N2 G G 2 3.342 -5.521 1.904 1.00 0.00 N -ATOM 226 H21 G G 2 3.181 -4.520 2.053 1.00 0.00 H -ATOM 227 H22 G G 2 3.854 -6.027 2.583 1.00 0.00 H -ATOM 228 N3 G G 2 3.559 -7.313 0.560 1.00 0.00 N -ATOM 229 C4 G G 2 3.571 -7.629 -0.741 1.00 0.00 C -ATOM 230 C3' G G 2 5.242 -12.174 -0.065 1.00 0.00 C -ATOM 231 H3' G G 2 5.742 -13.022 -0.529 1.00 0.00 H -ATOM 232 C2' G G 2 4.614 -11.308 -1.146 1.00 0.00 C -ATOM 233 H2' G G 2 5.386 -10.995 -1.938 1.00 0.00 H -ATOM 234 O2' G G 2 3.422 -11.722 -1.793 1.00 0.00 O -ATOM 235 HO2' G G 2 2.834 -11.048 -1.735 1.00 0.00 H -ATOM 236 O3' G G 2 4.363 -12.703 1.009 1.00 0.00 O -ATOM 237 HO3' G G 2 3.725 -13.202 0.632 1.00 0.00 H +HETATM 201 HOP3 OHE G 1 12.033 -10.179 2.225 1.00 0.00 H +HETATM 202 OP3 OHE G 1 12.952 -10.321 2.491 1.00 0.00 O +ATOM 203 P G G 2 13.848 -8.969 2.052 1.00 0.00 P +ATOM 204 OP1 G G 2 13.917 -8.902 0.606 1.00 0.00 O +ATOM 205 OP2 G G 2 15.065 -9.047 2.785 1.00 0.00 O +ATOM 206 O5' G G 2 12.898 -7.765 2.633 1.00 0.00 O +ATOM 207 C5' G G 2 11.926 -7.042 1.887 1.00 0.00 C +ATOM 208 H5' G G 2 11.165 -7.758 1.614 1.00 0.00 H +ATOM 209 H5'' G G 2 12.388 -6.787 0.997 1.00 0.00 H +ATOM 210 C4' G G 2 11.320 -5.882 2.699 1.00 0.00 C +ATOM 211 H4' G G 2 12.052 -5.059 2.790 1.00 0.00 H +ATOM 212 O4' G G 2 10.231 -5.305 1.966 1.00 0.00 O +ATOM 213 C1' G G 2 9.149 -4.970 2.881 1.00 0.00 C +ATOM 214 H1' G G 2 9.496 -4.144 3.479 1.00 0.00 H +ATOM 215 N9 G G 2 7.873 -4.698 2.101 1.00 0.00 N +ATOM 216 C8 G G 2 6.844 -5.526 1.709 1.00 0.00 C +ATOM 217 H8 G G 2 6.765 -6.576 1.923 1.00 0.00 H +ATOM 218 N7 G G 2 5.923 -4.951 0.997 1.00 0.00 N +ATOM 219 C5 G G 2 6.275 -3.627 0.921 1.00 0.00 C +ATOM 220 C6 G G 2 5.635 -2.517 0.244 1.00 0.00 C +ATOM 221 O6 G G 2 4.654 -2.469 -0.502 1.00 0.00 O +ATOM 222 N1 G G 2 6.260 -1.282 0.452 1.00 0.00 N +ATOM 223 H1 G G 2 5.840 -0.457 0.072 1.00 0.00 H +ATOM 224 C2 G G 2 7.421 -1.212 1.189 1.00 0.00 C +ATOM 225 N2 G G 2 8.059 -0.065 1.443 1.00 0.00 N +ATOM 226 H21 G G 2 7.908 0.689 0.818 1.00 0.00 H +ATOM 227 H22 G G 2 8.954 -0.219 1.932 1.00 0.00 H +ATOM 228 N3 G G 2 8.112 -2.253 1.701 1.00 0.00 N +ATOM 229 C4 G G 2 7.468 -3.463 1.571 1.00 0.00 C +ATOM 230 C3' G G 2 10.705 -6.316 3.998 1.00 0.00 C +ATOM 231 H3' G G 2 10.875 -7.327 4.342 1.00 0.00 H +ATOM 232 C2' G G 2 9.177 -6.266 3.685 1.00 0.00 C +ATOM 233 H2' G G 2 8.970 -7.020 2.928 1.00 0.00 H +ATOM 234 O2' G G 2 8.303 -6.476 4.750 1.00 0.00 O +ATOM 235 HO2' G G 2 8.515 -7.380 5.057 1.00 0.00 H +ATOM 236 O3' G G 2 11.034 -5.325 5.042 1.00 0.00 O +ATOM 237 HO3' G G 2 10.367 -5.409 5.798 1.00 0.00 H TER 238 G G 2 -HETATM 239 HOP3 OHE H 1 9.096 -2.452 -12.297 1.00 0.00 H -HETATM 240 OP3 OHE H 1 10.232 -2.548 -11.879 1.00 0.00 O -ATOM 241 P U H 2 10.761 -1.023 -12.196 1.00 0.00 P -ATOM 242 OP1 U H 2 10.507 -0.637 -13.567 1.00 0.00 O -ATOM 243 OP2 U H 2 12.177 -1.032 -11.666 1.00 0.00 O -ATOM 244 O5' U H 2 9.835 -0.242 -11.109 1.00 0.00 O -ATOM 245 C5' U H 2 8.445 -0.283 -11.298 1.00 0.00 C -ATOM 246 H5' U H 2 8.073 -1.324 -11.069 1.00 0.00 H -ATOM 247 H5'' U H 2 8.113 -0.110 -12.345 1.00 0.00 H -ATOM 248 C4' U H 2 7.570 0.687 -10.435 1.00 0.00 C -ATOM 249 H4' U H 2 6.585 0.603 -10.869 1.00 0.00 H -ATOM 250 O4' U H 2 7.373 0.416 -9.091 1.00 0.00 O -ATOM 251 C1' U H 2 7.314 1.689 -8.424 1.00 0.00 C -ATOM 252 H1' U H 2 6.389 2.225 -8.687 1.00 0.00 H -ATOM 253 N1 U H 2 7.507 1.524 -6.997 1.00 0.00 N -ATOM 254 C6 U H 2 8.404 0.652 -6.531 1.00 0.00 C -ATOM 255 H6 U H 2 8.880 -0.062 -7.134 1.00 0.00 H -ATOM 256 C5 U H 2 8.773 0.715 -5.219 1.00 0.00 C -ATOM 257 H5 U H 2 9.474 -0.018 -4.878 1.00 0.00 H -ATOM 258 C4 U H 2 8.061 1.458 -4.202 1.00 0.00 C -ATOM 259 O4 U H 2 8.227 1.457 -2.949 1.00 0.00 O -ATOM 260 N3 U H 2 7.079 2.276 -4.758 1.00 0.00 N -ATOM 261 H3 U H 2 6.597 2.859 -4.106 1.00 0.00 H -ATOM 262 C2 U H 2 6.801 2.359 -6.120 1.00 0.00 C -ATOM 263 O2 U H 2 5.930 3.160 -6.548 1.00 0.00 O -ATOM 264 C3' U H 2 7.996 2.141 -10.668 1.00 0.00 C -ATOM 265 H3' U H 2 8.838 2.155 -11.425 1.00 0.00 H -ATOM 266 C2' U H 2 8.409 2.397 -9.164 1.00 0.00 C -ATOM 267 H2' U H 2 9.394 1.902 -8.989 1.00 0.00 H -ATOM 268 O2' U H 2 8.591 3.859 -8.973 1.00 0.00 O -ATOM 269 HO2' U H 2 8.931 3.994 -8.119 1.00 0.00 H -ATOM 270 O3' U H 2 6.966 2.902 -11.192 1.00 0.00 O -ATOM 271 HO3' U H 2 6.821 2.498 -11.970 1.00 0.00 H +HETATM 239 HOP3 OHE H 1 7.469 6.940 -6.116 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.335 7.341 -5.995 1.00 0.00 O +ATOM 241 P U H 2 9.343 6.102 -5.886 1.00 0.00 P +ATOM 242 OP1 U H 2 10.547 6.858 -5.383 1.00 0.00 O +ATOM 243 OP2 U H 2 9.430 5.330 -7.148 1.00 0.00 O +ATOM 244 O5' U H 2 8.658 5.213 -4.694 1.00 0.00 O +ATOM 245 C5' U H 2 8.145 5.759 -3.484 1.00 0.00 C +ATOM 246 H5' U H 2 7.270 6.393 -3.750 1.00 0.00 H +ATOM 247 H5'' U H 2 8.999 6.314 -3.037 1.00 0.00 H +ATOM 248 C4' U H 2 7.675 4.703 -2.507 1.00 0.00 C +ATOM 249 H4' U H 2 7.240 5.158 -1.579 1.00 0.00 H +ATOM 250 O4' U H 2 6.517 3.943 -2.957 1.00 0.00 O +ATOM 251 C1' U H 2 6.469 2.777 -2.081 1.00 0.00 C +ATOM 252 H1' U H 2 6.201 2.994 -1.035 1.00 0.00 H +ATOM 253 N1 U H 2 5.489 1.726 -2.592 1.00 0.00 N +ATOM 254 C6 U H 2 5.279 1.516 -3.968 1.00 0.00 C +ATOM 255 H6 U H 2 5.764 2.201 -4.681 1.00 0.00 H +ATOM 256 C5 U H 2 4.442 0.551 -4.403 1.00 0.00 C +ATOM 257 H5 U H 2 4.334 0.406 -5.472 1.00 0.00 H +ATOM 258 C4 U H 2 3.741 -0.356 -3.495 1.00 0.00 C +ATOM 259 O4 U H 2 3.028 -1.304 -3.883 1.00 0.00 O +ATOM 260 N3 U H 2 3.943 -0.044 -2.201 1.00 0.00 N +ATOM 261 H3 U H 2 3.547 -0.682 -1.537 1.00 0.00 H +ATOM 262 C2 U H 2 4.813 0.941 -1.667 1.00 0.00 C +ATOM 263 O2 U H 2 4.858 1.053 -0.425 1.00 0.00 O +ATOM 264 C3' U H 2 8.716 3.690 -1.912 1.00 0.00 C +ATOM 265 H3' U H 2 9.601 3.645 -2.382 1.00 0.00 H +ATOM 266 C2' U H 2 7.959 2.367 -2.037 1.00 0.00 C +ATOM 267 H2' U H 2 8.214 1.917 -2.994 1.00 0.00 H +ATOM 268 O2' U H 2 8.076 1.499 -0.906 1.00 0.00 O +ATOM 269 HO2' U H 2 7.534 0.687 -1.048 1.00 0.00 H +ATOM 270 O3' U H 2 9.012 4.083 -0.560 1.00 0.00 O +ATOM 271 HO3' U H 2 9.653 4.822 -0.620 1.00 0.00 H TER 272 U H 2 ENDMDL MODEL 5 -HETATM 1 HO5' AN A 1 -1.686 9.426 -7.246 1.00 0.00 H -HETATM 2 O5' AN A 1 -1.305 9.780 -6.202 1.00 0.00 O -HETATM 3 C5' AN A 1 -1.304 8.626 -5.265 1.00 0.00 C -HETATM 4 H5' AN A 1 -0.962 8.872 -4.301 1.00 0.00 H -HETATM 5 H5'' AN A 1 -0.638 7.855 -5.723 1.00 0.00 H -HETATM 6 C4' AN A 1 -2.730 8.072 -5.085 1.00 0.00 C -HETATM 7 H4' AN A 1 -3.399 8.389 -5.920 1.00 0.00 H -HETATM 8 O4' AN A 1 -2.741 6.573 -5.056 1.00 0.00 O -HETATM 9 C1' AN A 1 -3.466 6.155 -3.880 1.00 0.00 C -HETATM 10 H1' AN A 1 -4.185 5.347 -4.146 1.00 0.00 H -HETATM 11 N9 AN A 1 -2.483 5.589 -2.891 1.00 0.00 N -HETATM 12 C8 AN A 1 -1.132 5.744 -2.761 1.00 0.00 C -HETATM 13 H8 AN A 1 -0.490 6.247 -3.436 1.00 0.00 H -HETATM 14 N7 AN A 1 -0.608 5.120 -1.739 1.00 0.00 N -HETATM 15 C5 AN A 1 -1.708 4.541 -1.116 1.00 0.00 C -HETATM 16 C6 AN A 1 -1.893 3.748 0.081 1.00 0.00 C -HETATM 17 N6 AN A 1 -0.935 3.395 0.914 1.00 0.00 N -HETATM 18 H61 AN A 1 -1.185 2.836 1.687 1.00 0.00 H -HETATM 19 H62 AN A 1 0.020 3.691 0.770 1.00 0.00 H -HETATM 20 N1 AN A 1 -3.129 3.264 0.396 1.00 0.00 N -HETATM 21 C2 AN A 1 -4.081 3.553 -0.456 1.00 0.00 C -HETATM 22 H2 AN A 1 -5.035 3.226 -0.116 1.00 0.00 H -HETATM 23 N3 AN A 1 -4.113 4.263 -1.537 1.00 0.00 N -HETATM 24 C4 AN A 1 -2.897 4.790 -1.841 1.00 0.00 C -HETATM 25 C3' AN A 1 -3.220 8.513 -3.644 1.00 0.00 C -HETATM 26 H3' AN A 1 -2.403 8.427 -2.969 1.00 0.00 H -HETATM 27 C2' AN A 1 -4.228 7.333 -3.288 1.00 0.00 C -HETATM 28 H2' AN A 1 -4.332 7.340 -2.199 1.00 0.00 H -HETATM 29 O2' AN A 1 -5.489 7.447 -3.899 1.00 0.00 O -HETATM 30 HO2' AN A 1 -5.448 7.343 -4.435 1.00 0.00 H -HETATM 31 O3' AN A 1 -3.803 9.848 -3.479 1.00 0.00 O -HETATM 32 HO3' AN A 1 -4.819 9.763 -3.689 1.00 0.00 H +HETATM 1 HO5' AN A 1 -6.655 9.136 -1.298 1.00 0.00 H +HETATM 2 O5' AN A 1 -6.478 8.980 -0.368 1.00 0.00 O +HETATM 3 C5' AN A 1 -6.046 7.654 -0.123 1.00 0.00 C +HETATM 4 H5' AN A 1 -5.688 7.629 0.915 1.00 0.00 H +HETATM 5 H5'' AN A 1 -5.221 7.369 -0.739 1.00 0.00 H +HETATM 6 C4' AN A 1 -7.092 6.575 -0.449 1.00 0.00 C +HETATM 7 H4' AN A 1 -7.282 6.664 -1.509 1.00 0.00 H +HETATM 8 O4' AN A 1 -6.477 5.312 -0.326 1.00 0.00 O +HETATM 9 C1' AN A 1 -7.354 4.428 0.389 1.00 0.00 C +HETATM 10 H1' AN A 1 -8.135 3.942 -0.293 1.00 0.00 H +HETATM 11 N9 AN A 1 -6.726 3.286 1.069 1.00 0.00 N +HETATM 12 C8 AN A 1 -5.625 3.299 1.953 1.00 0.00 C +HETATM 13 H8 AN A 1 -5.092 4.172 2.219 1.00 0.00 H +HETATM 14 N7 AN A 1 -5.361 2.097 2.458 1.00 0.00 N +HETATM 15 C5 AN A 1 -6.201 1.256 1.690 1.00 0.00 C +HETATM 16 C6 AN A 1 -6.491 -0.128 1.827 1.00 0.00 C +HETATM 17 N6 AN A 1 -5.817 -1.001 2.526 1.00 0.00 N +HETATM 18 H61 AN A 1 -6.195 -1.895 2.644 1.00 0.00 H +HETATM 19 H62 AN A 1 -4.920 -0.801 2.889 1.00 0.00 H +HETATM 20 N1 AN A 1 -7.511 -0.627 1.066 1.00 0.00 N +HETATM 21 C2 AN A 1 -8.180 0.183 0.315 1.00 0.00 C +HETATM 22 H2 AN A 1 -8.981 -0.292 -0.334 1.00 0.00 H +HETATM 23 N3 AN A 1 -8.067 1.510 0.095 1.00 0.00 N +HETATM 24 C4 AN A 1 -7.005 1.978 0.844 1.00 0.00 C +HETATM 25 C3' AN A 1 -8.418 6.585 0.391 1.00 0.00 C +HETATM 26 H3' AN A 1 -8.549 7.502 0.953 1.00 0.00 H +HETATM 27 C2' AN A 1 -8.025 5.428 1.332 1.00 0.00 C +HETATM 28 H2' AN A 1 -7.217 5.768 2.024 1.00 0.00 H +HETATM 29 O2' AN A 1 -9.039 4.902 2.172 1.00 0.00 O +HETATM 30 HO2' AN A 1 -8.587 4.525 2.955 1.00 0.00 H +HETATM 31 O3' AN A 1 -9.609 6.431 -0.486 1.00 0.00 O +HETATM 32 HO3' AN A 1 -9.490 7.152 -1.095 1.00 0.00 H TER 33 AN A 1 -HETATM 34 HO5' CN B 1 -10.696 -0.734 -7.666 1.00 0.00 H -HETATM 35 O5' CN B 1 -10.481 -0.722 -8.529 1.00 0.00 O -HETATM 36 C5' CN B 1 -9.340 -0.004 -8.649 1.00 0.00 C -HETATM 37 H5' CN B 1 -9.286 0.825 -7.878 1.00 0.00 H -HETATM 38 H5'' CN B 1 -9.335 0.429 -9.701 1.00 0.00 H -HETATM 39 C4' CN B 1 -8.087 -0.881 -8.495 1.00 0.00 C -HETATM 40 H4' CN B 1 -7.215 -0.292 -8.952 1.00 0.00 H -HETATM 41 O4' CN B 1 -7.738 -1.202 -7.178 1.00 0.00 O -HETATM 42 C1' CN B 1 -6.533 -1.894 -7.315 1.00 0.00 C -HETATM 43 H1' CN B 1 -5.784 -1.126 -7.425 1.00 0.00 H -HETATM 44 N1 CN B 1 -6.102 -2.638 -6.062 1.00 0.00 N -HETATM 45 C6 CN B 1 -5.128 -2.074 -5.251 1.00 0.00 C -HETATM 46 H6 CN B 1 -4.680 -1.112 -5.478 1.00 0.00 H -HETATM 47 C5 CN B 1 -4.665 -2.701 -4.128 1.00 0.00 C -HETATM 48 H5 CN B 1 -4.121 -2.217 -3.390 1.00 0.00 H -HETATM 49 C4 CN B 1 -5.119 -3.983 -3.937 1.00 0.00 C -HETATM 50 N4 CN B 1 -4.767 -4.626 -2.875 1.00 0.00 N -HETATM 51 H41 CN B 1 -5.236 -5.453 -2.540 1.00 0.00 H -HETATM 52 H42 CN B 1 -4.175 -4.153 -2.153 1.00 0.00 H -HETATM 53 N3 CN B 1 -5.968 -4.610 -4.697 1.00 0.00 N -HETATM 54 C2 CN B 1 -6.542 -3.936 -5.714 1.00 0.00 C -HETATM 55 O2 CN B 1 -7.395 -4.543 -6.356 1.00 0.00 O -HETATM 56 C3' CN B 1 -8.001 -2.229 -9.266 1.00 0.00 C -HETATM 57 H3' CN B 1 -8.781 -2.904 -8.781 1.00 0.00 H -HETATM 58 C2' CN B 1 -6.679 -2.512 -8.748 1.00 0.00 C -HETATM 59 H2' CN B 1 -6.595 -3.603 -8.661 1.00 0.00 H -HETATM 60 O2' CN B 1 -5.562 -1.906 -9.449 1.00 0.00 O -HETATM 61 HO2' CN B 1 -4.800 -1.938 -8.903 1.00 0.00 H -HETATM 62 O3' CN B 1 -8.103 -2.218 -10.658 1.00 0.00 O -HETATM 63 HO3' CN B 1 -8.762 -1.788 -11.716 1.00 0.00 H +HETATM 34 HO5' CN B 1 -9.844 -6.811 -1.086 1.00 0.00 H +HETATM 35 O5' CN B 1 -9.959 -5.877 -0.895 1.00 0.00 O +HETATM 36 C5' CN B 1 -8.661 -5.331 -0.954 1.00 0.00 C +HETATM 37 H5' CN B 1 -8.600 -4.181 -0.867 1.00 0.00 H +HETATM 38 H5'' CN B 1 -8.220 -5.699 -1.858 1.00 0.00 H +HETATM 39 C4' CN B 1 -7.791 -5.889 0.235 1.00 0.00 C +HETATM 40 H4' CN B 1 -7.798 -7.006 0.158 1.00 0.00 H +HETATM 41 O4' CN B 1 -6.546 -5.443 -0.072 1.00 0.00 O +HETATM 42 C1' CN B 1 -6.073 -4.945 1.130 1.00 0.00 C +HETATM 43 H1' CN B 1 -5.732 -5.749 1.857 1.00 0.00 H +HETATM 44 N1 CN B 1 -4.893 -4.068 0.865 1.00 0.00 N +HETATM 45 C6 CN B 1 -5.065 -2.914 0.139 1.00 0.00 C +HETATM 46 H6 CN B 1 -6.025 -2.666 -0.182 1.00 0.00 H +HETATM 47 C5 CN B 1 -4.011 -2.251 -0.297 1.00 0.00 C +HETATM 48 H5 CN B 1 -4.111 -1.467 -0.972 1.00 0.00 H +HETATM 49 C4 CN B 1 -2.728 -2.719 0.036 1.00 0.00 C +HETATM 50 N4 CN B 1 -1.685 -1.952 -0.233 1.00 0.00 N +HETATM 51 H41 CN B 1 -0.862 -2.468 -0.079 1.00 0.00 H +HETATM 52 H42 CN B 1 -1.809 -1.135 -0.762 1.00 0.00 H +HETATM 53 N3 CN B 1 -2.527 -3.803 0.786 1.00 0.00 N +HETATM 54 C2 CN B 1 -3.605 -4.537 1.164 1.00 0.00 C +HETATM 55 O2 CN B 1 -3.435 -5.622 1.789 1.00 0.00 O +HETATM 56 C3' CN B 1 -8.242 -5.551 1.676 1.00 0.00 C +HETATM 57 H3' CN B 1 -9.273 -5.255 1.614 1.00 0.00 H +HETATM 58 C2' CN B 1 -7.222 -4.352 1.891 1.00 0.00 C +HETATM 59 H2' CN B 1 -7.667 -3.505 1.378 1.00 0.00 H +HETATM 60 O2' CN B 1 -6.978 -3.862 3.214 1.00 0.00 O +HETATM 61 HO2' CN B 1 -6.135 -4.212 3.552 1.00 0.00 H +HETATM 62 O3' CN B 1 -7.959 -6.741 2.500 1.00 0.00 O +HETATM 63 HO3' CN B 1 -8.604 -7.439 2.411 1.00 0.00 H TER 64 CN B 1 -HETATM 65 HO5' GN C 1 -2.915 -1.997 -0.705 1.00 0.00 H -HETATM 66 O5' GN C 1 -3.445 -3.170 -0.855 1.00 0.00 O -HETATM 67 C5' GN C 1 -3.246 -3.879 0.332 1.00 0.00 C -HETATM 68 H5' GN C 1 -3.942 -3.457 1.091 1.00 0.00 H -HETATM 69 H5'' GN C 1 -2.162 -3.706 0.640 1.00 0.00 H -HETATM 70 C4' GN C 1 -3.506 -5.379 0.179 1.00 0.00 C -HETATM 71 H4' GN C 1 -2.945 -5.813 -0.565 1.00 0.00 H -HETATM 72 O4' GN C 1 -3.080 -5.994 1.364 1.00 0.00 O -HETATM 73 C1' GN C 1 -4.105 -6.836 1.830 1.00 0.00 C -HETATM 74 H1' GN C 1 -4.115 -7.778 1.267 1.00 0.00 H -HETATM 75 N9 GN C 1 -3.998 -7.113 3.264 1.00 0.00 N -HETATM 76 C8 GN C 1 -4.024 -8.263 3.978 1.00 0.00 C -HETATM 77 H8 GN C 1 -3.984 -9.229 3.563 1.00 0.00 H -HETATM 78 N7 GN C 1 -4.020 -8.150 5.294 1.00 0.00 N -HETATM 79 C5 GN C 1 -3.975 -6.775 5.466 1.00 0.00 C -HETATM 80 C6 GN C 1 -4.099 -5.989 6.627 1.00 0.00 C -HETATM 81 O6 GN C 1 -4.186 -6.328 7.820 1.00 0.00 O -HETATM 82 N1 GN C 1 -4.071 -4.616 6.375 1.00 0.00 N -HETATM 83 H1 GN C 1 -3.998 -4.004 7.199 1.00 0.00 H -HETATM 84 C2 GN C 1 -3.987 -4.076 5.110 1.00 0.00 C -HETATM 85 N2 GN C 1 -4.099 -2.775 4.968 1.00 0.00 N -HETATM 86 H21 GN C 1 -3.896 -2.165 5.789 1.00 0.00 H -HETATM 87 H22 GN C 1 -3.978 -2.402 4.045 1.00 0.00 H -HETATM 88 N3 GN C 1 -3.865 -4.827 3.991 1.00 0.00 N -HETATM 89 C4 GN C 1 -3.882 -6.146 4.236 1.00 0.00 C -HETATM 90 C3' GN C 1 -4.974 -5.751 0.010 1.00 0.00 C -HETATM 91 H3' GN C 1 -5.587 -4.937 -0.390 1.00 0.00 H -HETATM 92 C2' GN C 1 -5.452 -6.215 1.402 1.00 0.00 C -HETATM 93 H2' GN C 1 -5.557 -5.394 2.156 1.00 0.00 H -HETATM 94 O2' GN C 1 -6.495 -7.101 1.505 1.00 0.00 O -HETATM 95 HO2' GN C 1 -7.419 -6.501 1.630 1.00 0.00 H -HETATM 96 O3' GN C 1 -5.045 -6.853 -0.939 1.00 0.00 O -HETATM 97 HO3' GN C 1 -5.011 -7.318 -0.635 1.00 0.00 H +HETATM 65 HO5' GN C 1 -2.980 5.205 -9.617 1.00 0.00 H +HETATM 66 O5' GN C 1 -2.072 5.064 -9.417 1.00 0.00 O +HETATM 67 C5' GN C 1 -2.012 4.810 -8.051 1.00 0.00 C +HETATM 68 H5' GN C 1 -2.543 5.585 -7.482 1.00 0.00 H +HETATM 69 H5'' GN C 1 -1.014 4.827 -7.726 1.00 0.00 H +HETATM 70 C4' GN C 1 -2.571 3.383 -7.784 1.00 0.00 C +HETATM 71 H4' GN C 1 -2.715 2.860 -8.752 1.00 0.00 H +HETATM 72 O4' GN C 1 -1.729 2.549 -7.021 1.00 0.00 O +HETATM 73 C1' GN C 1 -2.543 1.531 -6.526 1.00 0.00 C +HETATM 74 H1' GN C 1 -2.213 0.689 -7.150 1.00 0.00 H +HETATM 75 N9 GN C 1 -2.337 1.099 -5.117 1.00 0.00 N +HETATM 76 C8 GN C 1 -1.817 -0.116 -4.700 1.00 0.00 C +HETATM 77 H8 GN C 1 -1.481 -0.815 -5.402 1.00 0.00 H +HETATM 78 N7 GN C 1 -1.760 -0.269 -3.416 1.00 0.00 N +HETATM 79 C5 GN C 1 -2.298 0.951 -2.928 1.00 0.00 C +HETATM 80 C6 GN C 1 -2.568 1.388 -1.589 1.00 0.00 C +HETATM 81 O6 GN C 1 -2.300 0.837 -0.547 1.00 0.00 O +HETATM 82 N1 GN C 1 -3.087 2.708 -1.499 1.00 0.00 N +HETATM 83 H1 GN C 1 -2.939 3.204 -0.618 1.00 0.00 H +HETATM 84 C2 GN C 1 -3.412 3.423 -2.569 1.00 0.00 C +HETATM 85 N2 GN C 1 -3.786 4.681 -2.387 1.00 0.00 N +HETATM 86 H21 GN C 1 -3.884 5.077 -1.395 1.00 0.00 H +HETATM 87 H22 GN C 1 -3.634 5.292 -3.142 1.00 0.00 H +HETATM 88 N3 GN C 1 -3.212 3.077 -3.858 1.00 0.00 N +HETATM 89 C4 GN C 1 -2.600 1.834 -3.966 1.00 0.00 C +HETATM 90 C3' GN C 1 -3.888 3.409 -7.137 1.00 0.00 C +HETATM 91 H3' GN C 1 -3.809 3.879 -6.157 1.00 0.00 H +HETATM 92 C2' GN C 1 -3.977 1.878 -6.842 1.00 0.00 C +HETATM 93 H2' GN C 1 -4.616 1.772 -5.890 1.00 0.00 H +HETATM 94 O2' GN C 1 -4.457 1.046 -7.877 1.00 0.00 O +HETATM 95 HO2' GN C 1 -5.208 1.435 -8.349 1.00 0.00 H +HETATM 96 O3' GN C 1 -4.965 4.072 -7.815 1.00 0.00 O +HETATM 97 HO3' GN C 1 -5.104 4.900 -7.348 1.00 0.00 H TER 98 GN C 1 -HETATM 99 HO5' UN D 1 -10.991 0.433 4.683 1.00 0.00 H -HETATM 100 O5' UN D 1 -11.062 1.418 3.937 1.00 0.00 O -HETATM 101 C5' UN D 1 -9.621 1.078 3.943 1.00 0.00 C -HETATM 102 H5' UN D 1 -9.189 1.688 3.084 1.00 0.00 H -HETATM 103 H5'' UN D 1 -9.607 -0.019 3.750 1.00 0.00 H -HETATM 104 C4' UN D 1 -8.844 1.341 5.282 1.00 0.00 C -HETATM 105 H4' UN D 1 -9.447 0.830 6.098 1.00 0.00 H -HETATM 106 O4' UN D 1 -7.570 0.789 5.099 1.00 0.00 O -HETATM 107 C1' UN D 1 -6.534 1.777 5.526 1.00 0.00 C -HETATM 108 H1' UN D 1 -6.480 1.687 6.600 1.00 0.00 H -HETATM 109 N1 UN D 1 -5.204 1.704 4.785 1.00 0.00 N -HETATM 110 C6 UN D 1 -4.184 1.164 5.489 1.00 0.00 C -HETATM 111 H6 UN D 1 -4.351 0.684 6.436 1.00 0.00 H -HETATM 112 C5 UN D 1 -2.918 1.044 4.954 1.00 0.00 C -HETATM 113 H5 UN D 1 -2.121 0.656 5.586 1.00 0.00 H -HETATM 114 C4 UN D 1 -2.622 1.390 3.614 1.00 0.00 C -HETATM 115 O4 UN D 1 -1.554 1.297 3.047 1.00 0.00 O -HETATM 116 N3 UN D 1 -3.643 2.064 3.019 1.00 0.00 N -HETATM 117 H3 UN D 1 -3.518 2.244 2.030 1.00 0.00 H -HETATM 118 C2 UN D 1 -4.957 2.038 3.428 1.00 0.00 C -HETATM 119 O2 UN D 1 -5.821 2.513 2.657 1.00 0.00 O -HETATM 120 C3' UN D 1 -8.752 2.798 5.824 1.00 0.00 C -HETATM 121 H3' UN D 1 -9.479 3.432 5.304 1.00 0.00 H -HETATM 122 C2' UN D 1 -7.344 3.077 5.356 1.00 0.00 C -HETATM 123 H2' UN D 1 -7.335 3.266 4.332 1.00 0.00 H -HETATM 124 O2' UN D 1 -6.698 4.084 6.038 1.00 0.00 O -HETATM 125 HO2' UN D 1 -6.355 3.805 6.845 1.00 0.00 H -HETATM 126 O3' UN D 1 -8.900 2.630 7.238 1.00 0.00 O -HETATM 127 HO3' UN D 1 -9.731 3.011 7.475 1.00 0.00 H +HETATM 99 HO5' UN D 1 0.220 6.656 -0.385 1.00 0.00 H +HETATM 100 O5' UN D 1 0.646 6.504 0.459 1.00 0.00 O +HETATM 101 C5' UN D 1 0.409 5.188 0.910 1.00 0.00 C +HETATM 102 H5' UN D 1 0.472 5.092 2.001 1.00 0.00 H +HETATM 103 H5'' UN D 1 1.238 4.588 0.505 1.00 0.00 H +HETATM 104 C4' UN D 1 -0.948 4.536 0.595 1.00 0.00 C +HETATM 105 H4' UN D 1 -1.133 4.651 -0.453 1.00 0.00 H +HETATM 106 O4' UN D 1 -1.008 3.187 1.056 1.00 0.00 O +HETATM 107 C1' UN D 1 -2.041 3.134 2.071 1.00 0.00 C +HETATM 108 H1' UN D 1 -3.059 2.908 1.588 1.00 0.00 H +HETATM 109 N1 UN D 1 -1.694 1.985 2.960 1.00 0.00 N +HETATM 110 C6 UN D 1 -2.373 0.782 2.824 1.00 0.00 C +HETATM 111 H6 UN D 1 -3.046 0.760 1.968 1.00 0.00 H +HETATM 112 C5 UN D 1 -2.077 -0.335 3.575 1.00 0.00 C +HETATM 113 H5 UN D 1 -2.543 -1.277 3.407 1.00 0.00 H +HETATM 114 C4 UN D 1 -1.133 -0.223 4.666 1.00 0.00 C +HETATM 115 O4 UN D 1 -0.892 -1.152 5.422 1.00 0.00 O +HETATM 116 N3 UN D 1 -0.398 0.925 4.753 1.00 0.00 N +HETATM 117 H3 UN D 1 0.369 0.938 5.402 1.00 0.00 H +HETATM 118 C2 UN D 1 -0.634 2.019 3.965 1.00 0.00 C +HETATM 119 O2 UN D 1 0.176 2.976 4.019 1.00 0.00 O +HETATM 120 C3' UN D 1 -2.070 5.358 1.297 1.00 0.00 C +HETATM 121 H3' UN D 1 -1.801 6.378 1.450 1.00 0.00 H +HETATM 122 C2' UN D 1 -2.120 4.548 2.612 1.00 0.00 C +HETATM 123 H2' UN D 1 -1.226 4.841 3.181 1.00 0.00 H +HETATM 124 O2' UN D 1 -3.318 4.694 3.382 1.00 0.00 O +HETATM 125 HO2' UN D 1 -4.035 4.204 2.953 1.00 0.00 H +HETATM 126 O3' UN D 1 -3.243 5.253 0.552 1.00 0.00 O +HETATM 127 HO3' UN D 1 -3.683 6.129 0.469 1.00 0.00 H TER 128 UN D 1 -HETATM 129 HOP3 OHE E 1 9.906 9.406 6.684 1.00 0.00 H -HETATM 130 OP3 OHE E 1 9.975 9.891 6.687 1.00 0.00 O -ATOM 131 P A E 2 9.935 10.275 5.107 1.00 0.00 P -ATOM 132 OP1 A E 2 10.690 9.228 4.434 1.00 0.00 O -ATOM 133 OP2 A E 2 10.557 11.595 5.125 1.00 0.00 O -ATOM 134 O5' A E 2 8.433 10.349 4.659 1.00 0.00 O -ATOM 135 C5' A E 2 7.583 9.142 4.588 1.00 0.00 C -ATOM 136 H5' A E 2 7.637 8.616 5.530 1.00 0.00 H -ATOM 137 H5'' A E 2 7.886 8.417 3.841 1.00 0.00 H -ATOM 138 C4' A E 2 6.136 9.333 4.151 1.00 0.00 C -ATOM 139 H4' A E 2 6.188 9.953 3.265 1.00 0.00 H -ATOM 140 O4' A E 2 5.606 8.059 3.907 1.00 0.00 O -ATOM 141 C1' A E 2 4.364 8.126 4.522 1.00 0.00 C -ATOM 142 H1' A E 2 3.689 8.717 3.895 1.00 0.00 H -ATOM 143 N9 A E 2 3.595 6.848 4.419 1.00 0.00 N -ATOM 144 C8 A E 2 3.368 6.094 5.508 1.00 0.00 C -ATOM 145 H8 A E 2 3.844 6.326 6.387 1.00 0.00 H -ATOM 146 N7 A E 2 2.855 4.966 5.163 1.00 0.00 N -ATOM 147 C5 A E 2 2.656 5.031 3.784 1.00 0.00 C -ATOM 148 C6 A E 2 2.088 4.232 2.770 1.00 0.00 C -ATOM 149 N6 A E 2 1.620 3.010 2.856 1.00 0.00 N -ATOM 150 H61 A E 2 1.134 2.525 2.086 1.00 0.00 H -ATOM 151 H62 A E 2 1.801 2.507 3.710 1.00 0.00 H -ATOM 152 N1 A E 2 1.943 4.629 1.534 1.00 0.00 N -ATOM 153 C2 A E 2 2.441 5.834 1.195 1.00 0.00 C -ATOM 154 H2 A E 2 2.224 6.132 0.166 1.00 0.00 H -ATOM 155 N3 A E 2 3.081 6.640 1.972 1.00 0.00 N -ATOM 156 C4 A E 2 3.102 6.251 3.279 1.00 0.00 C -ATOM 157 C3' A E 2 5.319 9.987 5.258 1.00 0.00 C -ATOM 158 H3' A E 2 5.914 10.411 6.033 1.00 0.00 H -ATOM 159 C2' A E 2 4.546 8.773 5.876 1.00 0.00 C -ATOM 160 H2' A E 2 5.260 8.195 6.416 1.00 0.00 H -ATOM 161 O2' A E 2 3.306 9.017 6.601 1.00 0.00 O -ATOM 162 HO2' A E 2 2.746 8.560 6.350 1.00 0.00 H -ATOM 163 O3' A E 2 4.454 10.987 4.711 1.00 0.00 O -ATOM 164 HO3' A E 2 3.904 10.604 4.267 1.00 0.00 H +HETATM 129 HOP3 OHE E 1 -1.529 -11.828 -9.211 1.00 0.00 H +HETATM 130 OP3 OHE E 1 -1.458 -12.338 -10.049 1.00 0.00 O +ATOM 131 P A E 2 -0.179 -11.637 -10.854 1.00 0.00 P +ATOM 132 OP1 A E 2 -0.262 -12.157 -12.264 1.00 0.00 O +ATOM 133 OP2 A E 2 1.047 -11.877 -10.061 1.00 0.00 O +ATOM 134 O5' A E 2 -0.357 -10.000 -10.937 1.00 0.00 O +ATOM 135 C5' A E 2 -0.418 -9.162 -9.774 1.00 0.00 C +ATOM 136 H5' A E 2 0.522 -9.309 -9.201 1.00 0.00 H +ATOM 137 H5'' A E 2 -1.242 -9.487 -9.027 1.00 0.00 H +ATOM 138 C4' A E 2 -0.593 -7.632 -10.100 1.00 0.00 C +ATOM 139 H4' A E 2 -1.625 -7.621 -10.489 1.00 0.00 H +ATOM 140 O4' A E 2 -0.564 -6.795 -8.898 1.00 0.00 O +ATOM 141 C1' A E 2 0.082 -5.595 -9.163 1.00 0.00 C +ATOM 142 H1' A E 2 -0.611 -4.971 -9.699 1.00 0.00 H +ATOM 143 N9 A E 2 0.540 -4.909 -7.971 1.00 0.00 N +ATOM 144 C8 A E 2 1.794 -4.507 -7.708 1.00 0.00 C +ATOM 145 H8 A E 2 2.577 -4.663 -8.442 1.00 0.00 H +ATOM 146 N7 A E 2 1.930 -3.886 -6.577 1.00 0.00 N +ATOM 147 C5 A E 2 0.571 -3.888 -6.098 1.00 0.00 C +ATOM 148 C6 A E 2 -0.093 -3.285 -4.988 1.00 0.00 C +ATOM 149 N6 A E 2 0.365 -2.451 -4.166 1.00 0.00 N +ATOM 150 H61 A E 2 -0.304 -1.892 -3.658 1.00 0.00 H +ATOM 151 H62 A E 2 1.382 -2.293 -4.093 1.00 0.00 H +ATOM 152 N1 A E 2 -1.427 -3.389 -4.804 1.00 0.00 N +ATOM 153 C2 A E 2 -2.065 -4.069 -5.742 1.00 0.00 C +ATOM 154 H2 A E 2 -3.178 -4.129 -5.610 1.00 0.00 H +ATOM 155 N3 A E 2 -1.649 -4.664 -6.811 1.00 0.00 N +ATOM 156 C4 A E 2 -0.294 -4.513 -6.944 1.00 0.00 C +ATOM 157 C3' A E 2 0.345 -6.948 -11.064 1.00 0.00 C +ATOM 158 H3' A E 2 0.984 -7.671 -11.554 1.00 0.00 H +ATOM 159 C2' A E 2 1.153 -6.082 -10.142 1.00 0.00 C +ATOM 160 H2' A E 2 1.822 -6.811 -9.647 1.00 0.00 H +ATOM 161 O2' A E 2 1.951 -4.995 -10.641 1.00 0.00 O +ATOM 162 HO2' A E 2 2.117 -4.327 -9.942 1.00 0.00 H +ATOM 163 O3' A E 2 -0.497 -6.309 -11.987 1.00 0.00 O +ATOM 164 HO3' A E 2 -0.949 -5.622 -11.542 1.00 0.00 H TER 165 A E 2 -HETATM 166 HOP3 OHE F 1 -2.886 -3.665 9.602 1.00 0.00 H -HETATM 167 OP3 OHE F 1 -2.445 -3.020 9.544 1.00 0.00 O -ATOM 168 P C F 2 -2.713 -1.692 8.626 1.00 0.00 P -ATOM 169 OP1 C F 2 -3.024 -0.658 9.604 1.00 0.00 O -ATOM 170 OP2 C F 2 -3.683 -2.046 7.564 1.00 0.00 O -ATOM 171 O5' C F 2 -1.315 -1.335 7.920 1.00 0.00 O -ATOM 172 C5' C F 2 -0.971 -1.929 6.641 1.00 0.00 C -ATOM 173 H5' C F 2 -1.428 -1.304 5.774 1.00 0.00 H -ATOM 174 H5'' C F 2 -1.423 -2.911 6.556 1.00 0.00 H -ATOM 175 C4' C F 2 0.578 -2.027 6.488 1.00 0.00 C -ATOM 176 H4' C F 2 0.899 -2.758 7.296 1.00 0.00 H -ATOM 177 O4' C F 2 0.773 -2.584 5.189 1.00 0.00 O -ATOM 178 C1' C F 2 1.452 -1.701 4.301 1.00 0.00 C -ATOM 179 H1' C F 2 2.506 -1.924 4.312 1.00 0.00 H -ATOM 180 N1 C F 2 1.033 -1.807 2.902 1.00 0.00 N -ATOM 181 C6 C F 2 -0.170 -1.319 2.478 1.00 0.00 C -ATOM 182 H6 C F 2 -0.829 -0.891 3.236 1.00 0.00 H -ATOM 183 C5 C F 2 -0.517 -1.418 1.157 1.00 0.00 C -ATOM 184 H5 C F 2 -1.399 -1.058 0.793 1.00 0.00 H -ATOM 185 C4 C F 2 0.363 -2.081 0.262 1.00 0.00 C -ATOM 186 N4 C F 2 -0.106 -2.448 -0.859 1.00 0.00 N -ATOM 187 H41 C F 2 0.546 -2.775 -1.563 1.00 0.00 H -ATOM 188 H42 C F 2 -1.109 -2.491 -0.905 1.00 0.00 H -ATOM 189 N3 C F 2 1.596 -2.448 0.629 1.00 0.00 N -ATOM 190 C2 C F 2 1.925 -2.300 1.954 1.00 0.00 C -ATOM 191 O2 C F 2 3.044 -2.788 2.218 1.00 0.00 O -ATOM 192 C3' C F 2 1.486 -0.811 6.494 1.00 0.00 C -ATOM 193 H3' C F 2 1.172 0.005 7.270 1.00 0.00 H -ATOM 194 C2' C F 2 1.482 -0.333 4.977 1.00 0.00 C -ATOM 195 H2' C F 2 0.504 0.180 4.760 1.00 0.00 H -ATOM 196 O2' C F 2 2.573 0.441 4.499 1.00 0.00 O -ATOM 197 HO2' C F 2 2.267 0.738 3.972 1.00 0.00 H -ATOM 198 O3' C F 2 2.791 -1.282 6.908 1.00 0.00 O -ATOM 199 HO3' C F 2 3.226 -0.482 7.089 1.00 0.00 H +HETATM 166 HOP3 OHE F 1 -2.253 4.155 14.828 1.00 0.00 H +HETATM 167 OP3 OHE F 1 -2.257 4.748 15.632 1.00 0.00 O +ATOM 168 P C F 2 -0.786 5.034 16.207 1.00 0.00 P +ATOM 169 OP1 C F 2 -0.001 3.800 16.484 1.00 0.00 O +ATOM 170 OP2 C F 2 -1.057 6.070 17.269 1.00 0.00 O +ATOM 171 O5' C F 2 -0.049 5.775 15.036 1.00 0.00 O +ATOM 172 C5' C F 2 0.150 5.040 13.802 1.00 0.00 C +ATOM 173 H5' C F 2 -0.853 4.955 13.334 1.00 0.00 H +ATOM 174 H5'' C F 2 0.494 4.002 14.006 1.00 0.00 H +ATOM 175 C4' C F 2 1.034 5.772 12.849 1.00 0.00 C +ATOM 176 H4' C F 2 1.894 5.965 13.498 1.00 0.00 H +ATOM 177 O4' C F 2 1.454 4.933 11.737 1.00 0.00 O +ATOM 178 C1' C F 2 1.497 5.818 10.590 1.00 0.00 C +ATOM 179 H1' C F 2 2.385 6.514 10.636 1.00 0.00 H +ATOM 180 N1 C F 2 1.661 5.074 9.278 1.00 0.00 N +ATOM 181 C6 C F 2 0.594 4.899 8.434 1.00 0.00 C +ATOM 182 H6 C F 2 -0.379 5.110 8.739 1.00 0.00 H +ATOM 183 C5 C F 2 0.768 4.300 7.229 1.00 0.00 C +ATOM 184 H5 C F 2 -0.060 4.096 6.637 1.00 0.00 H +ATOM 185 C4 C F 2 2.059 3.921 6.870 1.00 0.00 C +ATOM 186 N4 C F 2 2.343 3.266 5.820 1.00 0.00 N +ATOM 187 H41 C F 2 3.322 3.221 5.733 1.00 0.00 H +ATOM 188 H42 C F 2 1.748 3.246 4.991 1.00 0.00 H +ATOM 189 N3 C F 2 3.102 4.251 7.581 1.00 0.00 N +ATOM 190 C2 C F 2 2.966 4.825 8.826 1.00 0.00 C +ATOM 191 O2 C F 2 3.934 5.103 9.506 1.00 0.00 O +ATOM 192 C3' C F 2 0.455 7.094 12.326 1.00 0.00 C +ATOM 193 H3' C F 2 -0.517 7.399 12.768 1.00 0.00 H +ATOM 194 C2' C F 2 0.273 6.706 10.872 1.00 0.00 C +ATOM 195 H2' C F 2 -0.711 6.291 10.727 1.00 0.00 H +ATOM 196 O2' C F 2 0.279 7.795 9.935 1.00 0.00 O +ATOM 197 HO2' C F 2 -0.201 7.506 9.160 1.00 0.00 H +ATOM 198 O3' C F 2 1.546 8.052 12.624 1.00 0.00 O +ATOM 199 HO3' C F 2 1.308 8.903 12.224 1.00 0.00 H TER 200 C F 2 -HETATM 201 HOP3 OHE G 1 8.837 -14.772 -0.584 1.00 0.00 H -HETATM 202 OP3 OHE G 1 9.401 -14.187 -0.819 1.00 0.00 O -ATOM 203 P G G 2 9.707 -13.462 0.613 1.00 0.00 P -ATOM 204 OP1 G G 2 10.737 -12.409 0.328 1.00 0.00 O -ATOM 205 OP2 G G 2 9.945 -14.508 1.642 1.00 0.00 O -ATOM 206 O5' G G 2 8.310 -12.744 1.008 1.00 0.00 O -ATOM 207 C5' G G 2 7.903 -11.478 0.527 1.00 0.00 C -ATOM 208 H5' G G 2 8.011 -11.429 -0.560 1.00 0.00 H -ATOM 209 H5'' G G 2 8.524 -10.604 0.909 1.00 0.00 H -ATOM 210 C4' G G 2 6.507 -11.121 0.896 1.00 0.00 C -ATOM 211 H4' G G 2 6.433 -10.897 1.992 1.00 0.00 H -ATOM 212 O4' G G 2 6.020 -9.968 0.215 1.00 0.00 O -ATOM 213 C1' G G 2 4.644 -10.288 -0.017 1.00 0.00 C -ATOM 214 H1' G G 2 4.059 -10.227 0.968 1.00 0.00 H -ATOM 215 N9 G G 2 4.034 -9.168 -0.828 1.00 0.00 N -ATOM 216 C8 G G 2 3.690 -9.220 -2.097 1.00 0.00 C -ATOM 217 H8 G G 2 3.730 -10.194 -2.617 1.00 0.00 H -ATOM 218 N7 G G 2 3.190 -8.139 -2.602 1.00 0.00 N -ATOM 219 C5 G G 2 3.418 -7.224 -1.600 1.00 0.00 C -ATOM 220 C6 G G 2 2.953 -5.838 -1.531 1.00 0.00 C -ATOM 221 O6 G G 2 2.319 -5.186 -2.338 1.00 0.00 O -ATOM 222 N1 G G 2 3.078 -5.345 -0.237 1.00 0.00 N -ATOM 223 H1 G G 2 2.765 -4.402 -0.075 1.00 0.00 H -ATOM 224 C2 G G 2 3.532 -5.987 0.828 1.00 0.00 C -ATOM 225 N2 G G 2 3.376 -5.395 2.030 1.00 0.00 N -ATOM 226 H21 G G 2 3.225 -4.413 2.001 1.00 0.00 H -ATOM 227 H22 G G 2 3.564 -5.953 2.888 1.00 0.00 H -ATOM 228 N3 G G 2 3.986 -7.210 0.765 1.00 0.00 N -ATOM 229 C4 G G 2 3.905 -7.808 -0.473 1.00 0.00 C -ATOM 230 C3' G G 2 5.621 -12.291 0.465 1.00 0.00 C -ATOM 231 H3' G G 2 6.055 -13.164 0.015 1.00 0.00 H -ATOM 232 C2' G G 2 4.830 -11.636 -0.678 1.00 0.00 C -ATOM 233 H2' G G 2 5.589 -11.400 -1.469 1.00 0.00 H -ATOM 234 O2' G G 2 3.634 -12.246 -1.130 1.00 0.00 O -ATOM 235 HO2' G G 2 4.021 -13.362 -1.459 1.00 0.00 H -ATOM 236 O3' G G 2 4.765 -12.657 1.592 1.00 0.00 O -ATOM 237 HO3' G G 2 4.266 -13.314 1.252 1.00 0.00 H +HETATM 201 HOP3 OHE G 1 11.964 -9.644 1.587 1.00 0.00 H +HETATM 202 OP3 OHE G 1 12.796 -9.943 1.976 1.00 0.00 O +ATOM 203 P G G 2 13.871 -8.852 1.893 1.00 0.00 P +ATOM 204 OP1 G G 2 14.161 -8.555 0.446 1.00 0.00 O +ATOM 205 OP2 G G 2 14.947 -9.185 2.816 1.00 0.00 O +ATOM 206 O5' G G 2 13.029 -7.611 2.525 1.00 0.00 O +ATOM 207 C5' G G 2 11.897 -6.986 1.882 1.00 0.00 C +ATOM 208 H5' G G 2 11.036 -7.712 1.669 1.00 0.00 H +ATOM 209 H5'' G G 2 12.276 -6.557 0.951 1.00 0.00 H +ATOM 210 C4' G G 2 11.337 -5.784 2.655 1.00 0.00 C +ATOM 211 H4' G G 2 12.201 -5.171 2.946 1.00 0.00 H +ATOM 212 O4' G G 2 10.409 -5.063 1.903 1.00 0.00 O +ATOM 213 C1' G G 2 9.289 -4.821 2.711 1.00 0.00 C +ATOM 214 H1' G G 2 9.468 -3.970 3.310 1.00 0.00 H +ATOM 215 N9 G G 2 8.133 -4.623 1.855 1.00 0.00 N +ATOM 216 C8 G G 2 7.221 -5.581 1.408 1.00 0.00 C +ATOM 217 H8 G G 2 7.275 -6.652 1.671 1.00 0.00 H +ATOM 218 N7 G G 2 6.222 -5.054 0.684 1.00 0.00 N +ATOM 219 C5 G G 2 6.486 -3.631 0.700 1.00 0.00 C +ATOM 220 C6 G G 2 5.762 -2.564 0.162 1.00 0.00 C +ATOM 221 O6 G G 2 4.718 -2.604 -0.484 1.00 0.00 O +ATOM 222 N1 G G 2 6.341 -1.375 0.413 1.00 0.00 N +ATOM 223 H1 G G 2 5.920 -0.630 -0.057 1.00 0.00 H +ATOM 224 C2 G G 2 7.488 -1.181 1.166 1.00 0.00 C +ATOM 225 N2 G G 2 8.137 0.002 1.311 1.00 0.00 N +ATOM 226 H21 G G 2 7.929 0.763 0.693 1.00 0.00 H +ATOM 227 H22 G G 2 9.055 -0.137 1.714 1.00 0.00 H +ATOM 228 N3 G G 2 8.226 -2.189 1.644 1.00 0.00 N +ATOM 229 C4 G G 2 7.642 -3.390 1.445 1.00 0.00 C +ATOM 230 C3' G G 2 10.691 -6.139 4.036 1.00 0.00 C +ATOM 231 H3' G G 2 10.973 -7.172 4.280 1.00 0.00 H +ATOM 232 C2' G G 2 9.219 -6.022 3.596 1.00 0.00 C +ATOM 233 H2' G G 2 8.965 -6.830 2.940 1.00 0.00 H +ATOM 234 O2' G G 2 8.207 -5.870 4.618 1.00 0.00 O +ATOM 235 HO2' G G 2 8.365 -6.583 5.250 1.00 0.00 H +ATOM 236 O3' G G 2 11.084 -5.279 5.056 1.00 0.00 O +ATOM 237 HO3' G G 2 11.163 -5.798 5.873 1.00 0.00 H TER 238 G G 2 -HETATM 239 HOP3 OHE H 1 10.662 -3.389 -12.989 1.00 0.00 H -HETATM 240 OP3 OHE H 1 10.443 -2.658 -11.893 1.00 0.00 O -ATOM 241 P U H 2 10.835 -1.135 -12.235 1.00 0.00 P -ATOM 242 OP1 U H 2 10.457 -0.721 -13.600 1.00 0.00 O -ATOM 243 OP2 U H 2 12.273 -0.981 -11.839 1.00 0.00 O -ATOM 244 O5' U H 2 9.864 -0.357 -11.147 1.00 0.00 O -ATOM 245 C5' U H 2 8.455 -0.536 -11.278 1.00 0.00 C -ATOM 246 H5' U H 2 8.121 -1.507 -10.815 1.00 0.00 H -ATOM 247 H5'' U H 2 8.279 -0.614 -12.352 1.00 0.00 H -ATOM 248 C4' U H 2 7.669 0.682 -10.623 1.00 0.00 C -ATOM 249 H4' U H 2 6.719 0.656 -11.290 1.00 0.00 H -ATOM 250 O4' U H 2 7.308 0.418 -9.278 1.00 0.00 O -ATOM 251 C1' U H 2 7.345 1.589 -8.623 1.00 0.00 C -ATOM 252 H1' U H 2 6.609 2.299 -8.826 1.00 0.00 H -ATOM 253 N1 U H 2 7.378 1.375 -7.189 1.00 0.00 N -ATOM 254 C6 U H 2 8.475 0.817 -6.548 1.00 0.00 C -ATOM 255 H6 U H 2 9.250 0.271 -7.066 1.00 0.00 H -ATOM 256 C5 U H 2 8.572 0.910 -5.186 1.00 0.00 C -ATOM 257 H5 U H 2 9.421 0.486 -4.720 1.00 0.00 H -ATOM 258 C4 U H 2 7.599 1.631 -4.419 1.00 0.00 C -ATOM 259 O4 U H 2 7.690 1.882 -3.231 1.00 0.00 O -ATOM 260 N3 U H 2 6.530 2.178 -5.110 1.00 0.00 N -ATOM 261 H3 U H 2 5.865 2.802 -4.648 1.00 0.00 H -ATOM 262 C2 U H 2 6.368 1.971 -6.445 1.00 0.00 C -ATOM 263 O2 U H 2 5.282 2.479 -6.835 1.00 0.00 O -ATOM 264 C3' U H 2 8.377 2.034 -10.820 1.00 0.00 C -ATOM 265 H3' U H 2 9.338 2.060 -11.351 1.00 0.00 H -ATOM 266 C2' U H 2 8.590 2.193 -9.359 1.00 0.00 C -ATOM 267 H2' U H 2 9.430 1.496 -9.071 1.00 0.00 H -ATOM 268 O2' U H 2 8.939 3.522 -8.954 1.00 0.00 O -ATOM 269 HO2' U H 2 9.087 3.492 -7.967 1.00 0.00 H -ATOM 270 O3' U H 2 7.346 2.759 -11.556 1.00 0.00 O -ATOM 271 HO3' U H 2 7.335 2.524 -12.263 1.00 0.00 H +HETATM 239 HOP3 OHE H 1 7.457 7.031 -6.243 1.00 0.00 H +HETATM 240 OP3 OHE H 1 8.258 7.477 -5.913 1.00 0.00 O +ATOM 241 P U H 2 9.434 6.330 -5.763 1.00 0.00 P +ATOM 242 OP1 U H 2 10.503 7.098 -5.107 1.00 0.00 O +ATOM 243 OP2 U H 2 9.757 5.689 -7.075 1.00 0.00 O +ATOM 244 O5' U H 2 8.745 5.240 -4.738 1.00 0.00 O +ATOM 245 C5' U H 2 8.008 5.774 -3.638 1.00 0.00 C +ATOM 246 H5' U H 2 7.191 6.306 -4.027 1.00 0.00 H +ATOM 247 H5'' U H 2 8.686 6.417 -3.145 1.00 0.00 H +ATOM 248 C4' U H 2 7.459 4.784 -2.568 1.00 0.00 C +ATOM 249 H4' U H 2 7.023 5.296 -1.740 1.00 0.00 H +ATOM 250 O4' U H 2 6.530 3.843 -3.064 1.00 0.00 O +ATOM 251 C1' U H 2 6.583 2.718 -2.159 1.00 0.00 C +ATOM 252 H1' U H 2 6.259 3.033 -1.145 1.00 0.00 H +ATOM 253 N1 U H 2 5.694 1.632 -2.626 1.00 0.00 N +ATOM 254 C6 U H 2 5.533 1.440 -3.981 1.00 0.00 C +ATOM 255 H6 U H 2 6.083 2.034 -4.733 1.00 0.00 H +ATOM 256 C5 U H 2 4.650 0.485 -4.404 1.00 0.00 C +ATOM 257 H5 U H 2 4.460 0.229 -5.425 1.00 0.00 H +ATOM 258 C4 U H 2 3.839 -0.294 -3.549 1.00 0.00 C +ATOM 259 O4 U H 2 2.988 -1.127 -3.862 1.00 0.00 O +ATOM 260 N3 U H 2 4.091 -0.026 -2.230 1.00 0.00 N +ATOM 261 H3 U H 2 3.598 -0.578 -1.547 1.00 0.00 H +ATOM 262 C2 U H 2 4.969 0.888 -1.726 1.00 0.00 C +ATOM 263 O2 U H 2 5.072 1.005 -0.477 1.00 0.00 O +ATOM 264 C3' U H 2 8.547 3.844 -1.907 1.00 0.00 C +ATOM 265 H3' U H 2 9.490 3.986 -2.494 1.00 0.00 H +ATOM 266 C2' U H 2 8.008 2.414 -2.210 1.00 0.00 C +ATOM 267 H2' U H 2 8.343 2.041 -3.172 1.00 0.00 H +ATOM 268 O2' U H 2 8.359 1.488 -1.146 1.00 0.00 O +ATOM 269 HO2' U H 2 8.143 0.619 -1.477 1.00 0.00 H +ATOM 270 O3' U H 2 8.663 4.200 -0.551 1.00 0.00 O +ATOM 271 HO3' U H 2 8.385 5.135 -0.422 1.00 0.00 H TER 272 U H 2 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/nucleic.04/test.0.leap b/amber/test/cases/nucleic.04/test.0.leap new file mode 100644 index 00000000..bccd97df --- /dev/null +++ b/amber/test/cases/nucleic.04/test.0.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99SB +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.04/test.1.leap b/amber/test/cases/nucleic.04/test.1.leap new file mode 100644 index 00000000..305adb91 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.1.leap @@ -0,0 +1,16 @@ +source leaprc.ffAM1 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.10.leap b/amber/test/cases/nucleic.04/test.10.leap similarity index 100% rename from amber/test/cases/nucleic.03/test.10.leap rename to amber/test/cases/nucleic.04/test.10.leap diff --git a/amber/test/cases/nucleic.04/test.2.leap b/amber/test/cases/nucleic.04/test.2.leap new file mode 100644 index 00000000..0029ffe9 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.2.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff03 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.04/test.3.leap b/amber/test/cases/nucleic.04/test.3.leap new file mode 100644 index 00000000..02230aa3 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.3.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff94 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.04/test.4.leap b/amber/test/cases/nucleic.04/test.4.leap new file mode 100644 index 00000000..ae7a824d --- /dev/null +++ b/amber/test/cases/nucleic.04/test.4.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff96 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.04/test.5.leap b/amber/test/cases/nucleic.04/test.5.leap new file mode 100644 index 00000000..764d7c42 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.5.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff98 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.04/test.6.leap b/amber/test/cases/nucleic.04/test.6.leap new file mode 100644 index 00000000..a6462d21 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.6.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.ff99 +chain_1 = sequence { RA5 RA RA RC RG RU RA RA3 } +chain_2 = sequence { RA5 RA RA3 } +chain_3 = sequence { RC5 RC RC3 } +chain_4 = sequence { RG5 RG RG3 } +chain_5 = sequence { RU5 RU RU3 } +chain_6 = sequence { RAN } +chain_7 = sequence { RCN } +chain_8 = sequence { RGN } +chain_9 = sequence { RUN } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 chain_7 chain_8 chain_9 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/nucleic.03/test.7.leap b/amber/test/cases/nucleic.04/test.7.leap similarity index 100% rename from amber/test/cases/nucleic.03/test.7.leap rename to amber/test/cases/nucleic.04/test.7.leap diff --git a/amber/test/cases/nucleic.03/test.8.leap b/amber/test/cases/nucleic.04/test.8.leap similarity index 100% rename from amber/test/cases/nucleic.03/test.8.leap rename to amber/test/cases/nucleic.04/test.8.leap diff --git a/amber/test/cases/nucleic.03/test.9.leap b/amber/test/cases/nucleic.04/test.9.leap similarity index 100% rename from amber/test/cases/nucleic.03/test.9.leap rename to amber/test/cases/nucleic.04/test.9.leap diff --git a/amber/test/cases/nucleic.04/test.json b/amber/test/cases/nucleic.04/test.json new file mode 100644 index 00000000..9851d079 --- /dev/null +++ b/amber/test/cases/nucleic.04/test.json @@ -0,0 +1,94 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] + ], + [ + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] + ], + [ + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] + ], + [ + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] + ], + [ + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] + ], + [ + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] + ], + [ + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] + ], + [ + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/nucleic.04/test.pdb b/amber/test/cases/nucleic.04/test.pdb new file mode 100644 index 00000000..3bc928bb --- /dev/null +++ b/amber/test/cases/nucleic.04/test.pdb @@ -0,0 +1,4635 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 H5T RA5 A 1 -9.389 -13.774 1.136 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -9.925 -13.550 1.898 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -10.554 -12.235 1.703 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -11.553 -12.345 1.283 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -9.896 -11.703 1.011 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -10.657 -11.479 3.035 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -10.743 -12.195 3.844 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -9.434 -10.686 3.313 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -9.816 -9.781 4.359 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -9.569 -10.113 5.357 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -9.137 -8.540 4.139 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -9.193 -7.686 3.047 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -9.874 -7.912 2.211 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -8.439 -6.597 3.216 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -7.783 -6.783 4.472 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -6.886 -6.053 5.308 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.523 -4.815 4.984 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.905 -4.297 5.672 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.906 -4.344 4.180 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.476 -6.544 6.484 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -6.803 -7.781 6.768 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -6.522 -8.115 7.801 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -7.684 -8.574 6.148 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -8.137 -8.011 4.977 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -11.799 -10.449 3.119 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -11.703 -9.791 2.264 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -11.348 -9.674 4.340 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -11.742 -8.695 4.299 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -11.798 -10.285 5.580 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -11.383 -11.144 5.586 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -13.152 -10.917 3.213 1.00 0.00 O +HETATM 32 P RA A 2 -14.250 -10.923 1.980 1.00 0.00 P +HETATM 33 O1P RA A 2 -15.270 -11.902 2.489 1.00 0.00 O +HETATM 34 O2P RA A 2 -13.473 -11.243 0.770 1.00 0.00 O +HETATM 35 O5' RA A 2 -15.012 -9.518 1.651 1.00 0.00 O +HETATM 36 C5' RA A 2 -14.312 -8.366 0.985 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -13.373 -8.159 1.512 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -14.020 -8.645 -0.038 1.00 0.00 H +HETATM 39 C4' RA A 2 -15.257 -7.161 1.138 1.00 0.00 C +HETATM 40 H4' RA A 2 -16.256 -7.588 1.121 1.00 0.00 H +HETATM 41 O4' RA A 2 -15.176 -6.423 2.400 1.00 0.00 O +HETATM 42 C1' RA A 2 -15.772 -5.122 2.165 1.00 0.00 C +HETATM 43 H1' RA A 2 -16.616 -5.073 2.854 1.00 0.00 H +HETATM 44 N9 RA A 2 -14.927 -4.009 2.636 1.00 0.00 N +HETATM 45 C8 RA A 2 -13.557 -3.906 2.773 1.00 0.00 C +HETATM 46 H8 RA A 2 -12.837 -4.569 2.303 1.00 0.00 H +HETATM 47 N7 RA A 2 -13.163 -2.812 3.362 1.00 0.00 N +HETATM 48 C5 RA A 2 -14.352 -2.163 3.684 1.00 0.00 C +HETATM 49 C6 RA A 2 -14.681 -0.887 4.261 1.00 0.00 C +HETATM 50 N6 RA A 2 -13.677 -0.091 4.576 1.00 0.00 N +HETATM 51 H61 RA A 2 -13.819 0.906 4.569 1.00 0.00 H +HETATM 52 H62 RA A 2 -12.819 -0.360 4.073 1.00 0.00 H +HETATM 53 N1 RA A 2 -15.938 -0.574 4.528 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.910 -1.484 4.166 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.878 -0.994 4.277 1.00 0.00 H +HETATM 56 N3 RA A 2 -16.767 -2.654 3.578 1.00 0.00 N +HETATM 57 C4 RA A 2 -15.418 -2.902 3.292 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.326 -6.059 0.005 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.356 -5.624 -0.146 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.228 -5.033 0.697 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.274 -4.032 0.241 1.00 0.00 H +HETATM 62 O2' RA A 2 -17.618 -5.567 0.712 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -17.778 -6.169 1.469 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.786 -6.630 -1.226 1.00 0.00 O +HETATM 65 P RA A 3 -15.712 -5.789 -2.630 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.528 -4.540 -2.587 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.952 -6.772 -3.728 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.141 -5.427 -2.761 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.616 -4.128 -2.485 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.408 -3.499 -2.068 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.300 -3.693 -3.457 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.437 -4.080 -1.512 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.488 -4.886 -0.748 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.165 -4.142 -2.198 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.241 -3.747 -1.195 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.718 -4.538 -0.764 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.157 -2.797 -1.664 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.207 -1.440 -1.545 1.00 0.00 C +HETATM 79 H8 RA A 3 -10.079 -0.908 -1.343 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.088 -0.843 -1.804 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.213 -1.898 -1.880 1.00 0.00 C +HETATM 82 C6 RA A 3 -5.763 -1.940 -1.913 1.00 0.00 C +HETATM 83 N6 RA A 3 -4.942 -0.923 -1.813 1.00 0.00 N +HETATM 84 H61 RA A 3 -5.370 -0.078 -1.524 1.00 0.00 H +HETATM 85 H62 RA A 3 -3.933 -1.083 -1.668 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.178 -3.113 -2.038 1.00 0.00 N +HETATM 87 C2 RA A 3 -5.941 -4.216 -1.938 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.522 -5.200 -2.112 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.252 -4.278 -1.826 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.842 -3.066 -1.843 1.00 0.00 C +HETATM 91 C3' RA A 3 -12.330 -2.757 -0.767 1.00 0.00 C +HETATM 92 H3' RA A 3 -12.038 -1.966 -1.512 1.00 0.00 H +HETATM 93 C2' RA A 3 -11.001 -3.150 0.042 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -10.532 -2.231 0.377 1.00 0.00 H +HETATM 95 O2' RA A 3 -11.027 -4.232 1.012 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.230 -4.253 1.584 1.00 0.00 H +HETATM 97 O3' RA A 3 -13.488 -2.264 -0.107 1.00 0.00 O +HETATM 98 P RC A 4 -13.922 -0.685 -0.172 1.00 0.00 P +HETATM 99 O1P RC A 4 -15.219 -0.516 0.542 1.00 0.00 O +HETATM 100 O2P RC A 4 -13.662 -0.161 -1.551 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.791 0.117 0.836 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.068 1.424 1.369 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.756 1.214 2.177 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.547 1.969 0.554 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.864 2.144 1.860 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.218 2.280 1.010 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.314 1.248 2.792 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.064 1.950 4.025 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.405 1.425 4.949 1.00 0.00 H +HETATM 110 N1 RC A 4 -9.606 2.236 4.131 1.00 0.00 N +HETATM 111 C6 RC A 4 -8.701 1.902 3.186 1.00 0.00 C +HETATM 112 H6 RC A 4 -8.974 1.660 2.209 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.369 1.921 3.565 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.520 1.731 2.909 1.00 0.00 H +HETATM 115 C4 RC A 4 -6.987 2.219 4.917 1.00 0.00 C +HETATM 116 N4 RC A 4 -5.689 2.256 5.224 1.00 0.00 N +HETATM 117 H41 RC A 4 -5.322 2.500 6.133 1.00 0.00 H +HETATM 118 H42 RC A 4 -5.049 1.882 4.475 1.00 0.00 H +HETATM 119 N3 RC A 4 -7.911 2.551 5.787 1.00 0.00 N +HETATM 120 C2 RC A 4 -9.218 2.590 5.451 1.00 0.00 C +HETATM 121 O2 RC A 4 -9.991 2.865 6.386 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.037 3.543 2.500 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.143 4.048 2.281 1.00 0.00 H +HETATM 124 C2' RC A 4 -11.974 3.190 3.972 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -11.618 4.077 4.511 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.228 2.655 4.500 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.736 2.197 3.815 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.121 4.399 2.027 1.00 0.00 O +HETATM 129 P RG A 5 -13.208 5.956 2.379 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.405 6.228 3.824 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.266 6.460 1.440 1.00 0.00 O +HETATM 132 O5' RG A 5 -11.812 6.616 1.854 1.00 0.00 O +HETATM 133 C5' RG A 5 -10.914 7.333 2.803 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.737 6.699 3.662 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -11.407 8.221 3.116 1.00 0.00 H +HETATM 136 C4' RG A 5 -9.601 7.880 2.065 1.00 0.00 C +HETATM 137 H4' RG A 5 -9.765 8.215 1.044 1.00 0.00 H +HETATM 138 O4' RG A 5 -8.463 6.993 2.205 1.00 0.00 O +HETATM 139 C1' RG A 5 -7.957 7.145 3.558 1.00 0.00 C +HETATM 140 H1' RG A 5 -8.658 6.572 4.136 1.00 0.00 H +HETATM 141 N9 RG A 5 -6.511 6.700 3.868 1.00 0.00 N +HETATM 142 C8 RG A 5 -5.728 7.093 4.938 1.00 0.00 C +HETATM 143 H8 RG A 5 -6.127 7.762 5.661 1.00 0.00 H +HETATM 144 N7 RG A 5 -4.575 6.505 5.042 1.00 0.00 N +HETATM 145 C5 RG A 5 -4.552 5.635 4.006 1.00 0.00 C +HETATM 146 C6 RG A 5 -3.565 4.630 3.653 1.00 0.00 C +HETATM 147 O6 RG A 5 -2.475 4.427 4.176 1.00 0.00 O +HETATM 148 N1 RG A 5 -3.975 3.799 2.666 1.00 0.00 N +HETATM 149 H1 RG A 5 -3.415 2.969 2.604 1.00 0.00 H +HETATM 150 C2 RG A 5 -5.077 4.014 1.922 1.00 0.00 C +HETATM 151 N2 RG A 5 -5.233 3.195 0.853 1.00 0.00 N +HETATM 152 H21 RG A 5 -4.607 2.389 0.699 1.00 0.00 H +HETATM 153 H22 RG A 5 -6.109 3.254 0.315 1.00 0.00 H +HETATM 154 N3 RG A 5 -5.986 4.999 2.091 1.00 0.00 N +HETATM 155 C4 RG A 5 -5.704 5.737 3.219 1.00 0.00 C +HETATM 156 C3' RG A 5 -9.043 9.125 2.774 1.00 0.00 C +HETATM 157 H3' RG A 5 -8.314 9.542 2.141 1.00 0.00 H +HETATM 158 C2' RG A 5 -8.265 8.562 4.002 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -7.331 9.152 4.087 1.00 0.00 H +HETATM 160 O2' RG A 5 -8.975 8.666 5.200 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -8.407 8.526 5.935 1.00 0.00 H +HETATM 162 O3' RG A 5 -10.020 10.167 3.029 1.00 0.00 O +HETATM 163 P RU A 6 -9.919 11.664 2.508 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.302 12.202 2.444 1.00 0.00 O +HETATM 165 O2P RU A 6 -9.129 11.720 1.248 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.170 12.588 3.622 1.00 0.00 O +HETATM 167 C5' RU A 6 -7.819 12.341 4.116 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -7.867 11.393 4.719 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -7.479 13.148 4.778 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.597 12.250 3.153 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.932 12.213 2.099 1.00 0.00 H +HETATM 172 O4' RU A 6 -5.928 11.032 3.408 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.087 11.279 4.551 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.570 10.933 5.433 1.00 0.00 H +HETATM 175 N1 RU A 6 -3.829 10.441 4.473 1.00 0.00 N +HETATM 176 C6 RU A 6 -3.192 10.304 3.248 1.00 0.00 C +HETATM 177 H6 RU A 6 -3.612 10.737 2.322 1.00 0.00 H +HETATM 178 C5 RU A 6 -2.037 9.659 3.181 1.00 0.00 C +HETATM 179 H5 RU A 6 -1.540 9.607 2.168 1.00 0.00 H +HETATM 180 C4 RU A 6 -1.438 9.077 4.327 1.00 0.00 C +HETATM 181 O4 RU A 6 -0.281 8.642 4.330 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.200 9.113 5.500 1.00 0.00 N +HETATM 183 H3 RU A 6 -1.940 8.583 6.326 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.370 9.788 5.623 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.945 9.819 6.716 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.420 13.248 3.360 1.00 0.00 C +HETATM 187 H3' RU A 6 -4.791 13.038 2.555 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.757 12.810 4.667 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.724 12.935 4.671 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.228 13.261 5.922 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -6.154 13.089 6.003 1.00 0.00 H +HETATM 192 O3' RU A 6 -5.892 14.594 3.295 1.00 0.00 O +HETATM 193 P RA A 7 -4.766 15.796 3.113 1.00 0.00 P +HETATM 194 O1P RA A 7 -4.093 16.083 4.404 1.00 0.00 O +HETATM 195 O2P RA A 7 -5.484 16.929 2.490 1.00 0.00 O +HETATM 196 O5' RA A 7 -3.700 15.256 2.034 1.00 0.00 O +HETATM 197 C5' RA A 7 -2.442 14.750 2.428 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -2.507 13.987 3.210 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -1.734 15.513 2.803 1.00 0.00 H +HETATM 200 C4' RA A 7 -1.659 13.959 1.350 1.00 0.00 C +HETATM 201 H4' RA A 7 -0.657 13.922 1.781 1.00 0.00 H +HETATM 202 O4' RA A 7 -2.162 12.638 1.242 1.00 0.00 O +HETATM 203 C1' RA A 7 -1.654 12.190 -0.015 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.600 12.011 0.037 1.00 0.00 H +HETATM 205 N9 RA A 7 -2.224 10.878 -0.484 1.00 0.00 N +HETATM 206 C8 RA A 7 -1.466 9.825 -0.933 1.00 0.00 C +HETATM 207 H8 RA A 7 -0.463 10.042 -1.214 1.00 0.00 H +HETATM 208 N7 RA A 7 -2.024 8.649 -0.909 1.00 0.00 N +HETATM 209 C5 RA A 7 -3.296 8.917 -0.448 1.00 0.00 C +HETATM 210 C6 RA A 7 -4.416 8.133 -0.042 1.00 0.00 C +HETATM 211 N6 RA A 7 -4.529 6.859 -0.037 1.00 0.00 N +HETATM 212 H61 RA A 7 -5.338 6.468 0.405 1.00 0.00 H +HETATM 213 H62 RA A 7 -3.783 6.320 -0.497 1.00 0.00 H +HETATM 214 N1 RA A 7 -5.506 8.659 0.484 1.00 0.00 N +HETATM 215 C2 RA A 7 -5.539 9.983 0.543 1.00 0.00 C +HETATM 216 H2 RA A 7 -6.472 10.372 0.833 1.00 0.00 H +HETATM 217 N3 RA A 7 -4.586 10.888 0.181 1.00 0.00 N +HETATM 218 C4 RA A 7 -3.437 10.286 -0.174 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.565 14.589 -0.028 1.00 0.00 C +HETATM 220 H3' RA A 7 -2.377 15.331 -0.206 1.00 0.00 H +HETATM 221 C2' RA A 7 -1.909 13.397 -0.877 1.00 0.00 C +HETATM 222 H2'1 RA A 7 -2.968 13.363 -1.164 1.00 0.00 H +HETATM 223 O2' RA A 7 -1.135 13.287 -2.123 1.00 0.00 O +HETATM 224 HO'2 RA A 7 -1.566 12.619 -2.607 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.261 15.168 -0.284 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.024 16.480 -1.285 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.982 17.385 -0.600 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.322 17.100 -1.710 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.750 15.906 -2.598 1.00 0.00 O +HETATM 230 C5' RA3 A 8 1.809 14.958 -2.429 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 1.429 13.949 -2.412 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 2.454 15.216 -1.577 1.00 0.00 H +HETATM 233 C4' RA3 A 8 2.731 15.035 -3.643 1.00 0.00 C +HETATM 234 H4' RA3 A 8 3.095 16.069 -3.815 1.00 0.00 H +HETATM 235 O4' RA3 A 8 3.857 14.121 -3.460 1.00 0.00 O +HETATM 236 C1' RA3 A 8 3.571 12.891 -4.115 1.00 0.00 C +HETATM 237 H1' RA3 A 8 4.411 12.383 -4.574 1.00 0.00 H +HETATM 238 N9 RA3 A 8 2.955 11.771 -3.277 1.00 0.00 N +HETATM 239 C8 RA3 A 8 1.680 11.284 -3.246 1.00 0.00 C +HETATM 240 H8 RA3 A 8 0.842 11.908 -3.583 1.00 0.00 H +HETATM 241 N7 RA3 A 8 1.505 10.136 -2.648 1.00 0.00 N +HETATM 242 C5 RA3 A 8 2.825 9.767 -2.348 1.00 0.00 C +HETATM 243 C6 RA3 A 8 3.348 8.675 -1.675 1.00 0.00 C +HETATM 244 N6 RA3 A 8 2.699 7.556 -1.406 1.00 0.00 N +HETATM 245 H61 RA3 A 8 3.190 6.780 -0.971 1.00 0.00 H +HETATM 246 H62 RA3 A 8 1.714 7.406 -1.592 1.00 0.00 H +HETATM 247 N1 RA3 A 8 4.731 8.563 -1.602 1.00 0.00 N +HETATM 248 C2 RA3 A 8 5.476 9.553 -2.023 1.00 0.00 C +HETATM 249 H2 RA3 A 8 6.498 9.545 -1.840 1.00 0.00 H +HETATM 250 N3 RA3 A 8 5.037 10.707 -2.552 1.00 0.00 N +HETATM 251 C4 RA3 A 8 3.715 10.746 -2.673 1.00 0.00 C +HETATM 252 C3' RA3 A 8 1.956 14.553 -4.889 1.00 0.00 C +HETATM 253 H3' RA3 A 8 0.883 14.341 -4.715 1.00 0.00 H +HETATM 254 C2' RA3 A 8 2.664 13.268 -5.313 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 1.825 12.528 -5.459 1.00 0.00 H +HETATM 256 O2' RA3 A 8 3.436 13.402 -6.497 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 4.233 13.891 -6.270 1.00 0.00 H +HETATM 258 O3' RA3 A 8 2.114 15.676 -5.788 1.00 0.00 O +HETATM 259 H3T RA3 A 8 3.040 15.876 -5.808 1.00 0.00 H +TER 260 RA3 A 8 +HETATM 261 H5T RA5 B 1 -1.076 -10.213 -14.448 1.00 0.00 H +HETATM 262 O5' RA5 B 1 -1.712 -9.747 -14.985 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -1.860 -8.411 -14.540 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 -2.135 -7.856 -15.424 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -0.965 -7.968 -14.207 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -2.884 -8.237 -13.413 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -3.373 -9.174 -13.232 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -2.329 -7.776 -12.204 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -3.421 -7.432 -11.373 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.754 -8.281 -10.671 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -3.062 -6.338 -10.419 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.219 -5.018 -10.443 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -3.842 -4.516 -11.217 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -2.512 -4.328 -9.582 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -1.954 -5.346 -8.786 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.156 -5.419 -7.621 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -0.698 -4.346 -7.006 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.118 -4.443 -6.167 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -1.010 -3.416 -7.322 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.792 -6.565 -7.074 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -1.268 -7.665 -7.662 1.00 0.00 C +HETATM 282 H2 RA5 B 1 -1.013 -8.579 -7.154 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.985 -7.824 -8.762 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.304 -6.566 -9.265 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -3.951 -7.172 -13.719 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -3.476 -6.246 -13.915 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -4.607 -7.107 -12.315 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -5.100 -6.144 -12.197 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -5.526 -8.158 -12.145 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -5.419 -8.415 -11.233 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -4.795 -7.510 -14.849 1.00 0.00 O +HETATM 292 P RA B 2 -5.114 -6.382 -16.038 1.00 0.00 P +HETATM 293 O1P RA B 2 -6.301 -6.832 -16.817 1.00 0.00 O +HETATM 294 O2P RA B 2 -3.844 -6.094 -16.810 1.00 0.00 O +HETATM 295 O5' RA B 2 -5.638 -5.022 -15.246 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.839 -3.859 -14.858 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.457 -3.310 -15.769 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -4.039 -4.146 -14.149 1.00 0.00 H +HETATM 299 C4' RA B 2 -5.676 -2.780 -14.049 1.00 0.00 C +HETATM 300 H4' RA B 2 -6.747 -2.860 -14.371 1.00 0.00 H +HETATM 301 O4' RA B 2 -5.560 -2.943 -12.616 1.00 0.00 O +HETATM 302 C1' RA B 2 -5.597 -1.636 -12.004 1.00 0.00 C +HETATM 303 H1' RA B 2 -6.501 -1.639 -11.375 1.00 0.00 H +HETATM 304 N9 RA B 2 -4.414 -1.348 -11.190 1.00 0.00 N +HETATM 305 C8 RA B 2 -3.159 -1.008 -11.613 1.00 0.00 C +HETATM 306 H8 RA B 2 -2.958 -0.824 -12.679 1.00 0.00 H +HETATM 307 N7 RA B 2 -2.296 -0.999 -10.636 1.00 0.00 N +HETATM 308 C5 RA B 2 -3.013 -1.295 -9.454 1.00 0.00 C +HETATM 309 C6 RA B 2 -2.811 -1.607 -8.090 1.00 0.00 C +HETATM 310 N6 RA B 2 -1.664 -1.561 -7.363 1.00 0.00 N +HETATM 311 H61 RA B 2 -1.780 -1.454 -6.366 1.00 0.00 H +HETATM 312 H62 RA B 2 -0.853 -1.108 -7.702 1.00 0.00 H +HETATM 313 N1 RA B 2 -3.760 -2.026 -7.323 1.00 0.00 N +HETATM 314 C2 RA B 2 -4.954 -2.146 -7.822 1.00 0.00 C +HETATM 315 H2 RA B 2 -5.743 -2.492 -7.115 1.00 0.00 H +HETATM 316 N3 RA B 2 -5.395 -1.841 -9.029 1.00 0.00 N +HETATM 317 C4 RA B 2 -4.315 -1.505 -9.810 1.00 0.00 C +HETATM 318 C3' RA B 2 -5.294 -1.328 -14.348 1.00 0.00 C +HETATM 319 H3' RA B 2 -4.187 -1.340 -14.141 1.00 0.00 H +HETATM 320 C2' RA B 2 -5.911 -0.612 -13.113 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -5.429 0.303 -12.885 1.00 0.00 H +HETATM 322 O2' RA B 2 -7.333 -0.514 -13.238 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -7.728 -0.371 -12.397 1.00 0.00 H +HETATM 324 O3' RA B 2 -5.631 -0.791 -15.608 1.00 0.00 O +HETATM 325 P RA3 B 3 -4.980 0.593 -16.190 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -5.971 1.089 -17.156 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -3.597 0.286 -16.720 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -4.930 1.727 -15.051 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.684 2.125 -14.425 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -3.097 2.550 -15.243 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.266 1.291 -13.925 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -3.921 3.173 -13.308 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -4.609 3.965 -13.611 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -4.302 2.581 -12.048 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -3.945 3.448 -10.991 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -4.839 3.843 -10.549 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -3.208 2.732 -9.923 1.00 0.00 N +HETATM 338 C8 RA3 B 3 -1.937 2.171 -10.009 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -1.398 2.100 -10.986 1.00 0.00 H +HETATM 340 N7 RA3 B 3 -1.416 1.749 -8.913 1.00 0.00 N +HETATM 341 C5 RA3 B 3 -2.422 2.095 -7.956 1.00 0.00 C +HETATM 342 C6 RA3 B 3 -2.544 1.874 -6.576 1.00 0.00 C +HETATM 343 N6 RA3 B 3 -1.599 1.427 -5.777 1.00 0.00 N +HETATM 344 H61 RA3 B 3 -1.753 1.512 -4.766 1.00 0.00 H +HETATM 345 H62 RA3 B 3 -0.664 1.176 -6.083 1.00 0.00 H +HETATM 346 N1 RA3 B 3 -3.619 2.380 -5.987 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -4.569 2.929 -6.669 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -5.437 3.176 -6.007 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -4.605 3.168 -7.979 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -3.510 2.708 -8.597 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -2.639 3.958 -12.939 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -1.765 3.331 -12.745 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.154 4.565 -11.593 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.299 4.902 -10.950 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -4.067 5.605 -11.722 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -4.594 5.543 -10.930 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -2.176 4.918 -13.929 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -2.041 4.582 -14.803 1.00 0.00 H +TER 359 RA3 B 3 +HETATM 360 H5T RC5 C 1 -5.036 -8.130 13.609 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.723 -8.667 12.916 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.929 -7.866 12.002 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -4.353 -6.894 11.942 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -3.920 -8.271 11.005 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.502 -7.812 12.414 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.474 -7.975 13.445 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -1.647 -8.730 11.667 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.389 -8.056 11.382 1.00 0.00 C +HETATM 369 H1' RC5 C 1 0.479 -8.615 11.588 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.250 -7.699 9.929 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.140 -6.381 9.472 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.270 -5.558 10.129 1.00 0.00 H +HETATM 373 C5 RC5 C 1 0.027 -6.130 8.154 1.00 0.00 C +HETATM 374 H5 RC5 C 1 0.034 -5.146 7.788 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.202 -7.246 7.267 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.034 -7.061 6.029 1.00 0.00 N +HETATM 377 H41 RC5 C 1 -0.219 -7.790 5.388 1.00 0.00 H +HETATM 378 H42 RC5 C 1 -0.020 -6.094 5.683 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.099 -8.501 7.668 1.00 0.00 N +HETATM 380 C2 RC5 C 1 -0.102 -8.742 9.009 1.00 0.00 C +HETATM 381 O2 RC5 C 1 -0.067 -9.945 9.404 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -1.808 -6.421 12.227 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -1.977 -6.099 11.218 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.348 -6.818 12.363 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.347 -6.044 12.064 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.088 -7.416 13.588 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 -0.199 -6.871 14.320 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -2.351 -5.470 13.117 1.00 0.00 O +HETATM 389 P RC C 2 -2.137 -3.925 12.941 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.677 -3.673 12.790 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.848 -3.317 14.136 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.934 -3.464 11.595 1.00 0.00 O +HETATM 393 C5' RC C 2 -2.250 -2.950 10.424 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -1.494 -3.641 10.143 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -1.708 -2.010 10.688 1.00 0.00 H +HETATM 396 C4' RC C 2 -3.246 -2.686 9.300 1.00 0.00 C +HETATM 397 H4' RC C 2 -4.006 -3.430 9.249 1.00 0.00 H +HETATM 398 O4' RC C 2 -3.904 -1.445 9.534 1.00 0.00 O +HETATM 399 C1' RC C 2 -4.377 -0.902 8.278 1.00 0.00 C +HETATM 400 H1' RC C 2 -5.511 -0.908 8.262 1.00 0.00 H +HETATM 401 N1 RC C 2 -3.906 0.496 8.115 1.00 0.00 N +HETATM 402 C6 RC C 2 -3.003 0.898 7.158 1.00 0.00 C +HETATM 403 H6 RC C 2 -2.432 0.174 6.642 1.00 0.00 H +HETATM 404 C5 RC C 2 -2.838 2.203 6.823 1.00 0.00 C +HETATM 405 H5 RC C 2 -2.066 2.528 6.092 1.00 0.00 H +HETATM 406 C4 RC C 2 -3.674 3.138 7.363 1.00 0.00 C +HETATM 407 N4 RC C 2 -3.710 4.381 7.063 1.00 0.00 N +HETATM 408 H41 RC C 2 -4.462 4.974 7.394 1.00 0.00 H +HETATM 409 H42 RC C 2 -3.195 4.677 6.267 1.00 0.00 H +HETATM 410 N3 RC C 2 -4.614 2.775 8.250 1.00 0.00 N +HETATM 411 C2 RC C 2 -4.617 1.483 8.740 1.00 0.00 C +HETATM 412 O2 RC C 2 -5.216 1.245 9.776 1.00 0.00 O +HETATM 413 C3' RC C 2 -2.713 -2.545 7.852 1.00 0.00 C +HETATM 414 H3' RC C 2 -1.953 -1.856 7.965 1.00 0.00 H +HETATM 415 C2' RC C 2 -3.969 -1.888 7.198 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -3.733 -1.404 6.262 1.00 0.00 H +HETATM 417 O2' RC C 2 -5.121 -2.726 7.057 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -5.308 -3.184 7.909 1.00 0.00 H +HETATM 419 O3' RC C 2 -2.196 -3.684 7.074 1.00 0.00 O +HETATM 420 P RC3 C 3 -1.077 -3.344 5.924 1.00 0.00 P +HETATM 421 O1P RC3 C 3 -0.804 -4.569 5.092 1.00 0.00 O +HETATM 422 O2P RC3 C 3 0.062 -2.707 6.683 1.00 0.00 O +HETATM 423 O5' RC3 C 3 -1.672 -2.234 4.972 1.00 0.00 O +HETATM 424 C5' RC3 C 3 -0.910 -1.116 4.505 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 0.176 -1.390 4.381 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 -0.879 -0.351 5.332 1.00 0.00 H +HETATM 427 C4' RC3 C 3 -1.371 -0.393 3.260 1.00 0.00 C +HETATM 428 H4' RC3 C 3 -0.995 0.612 3.341 1.00 0.00 H +HETATM 429 O4' RC3 C 3 -0.961 -0.870 1.952 1.00 0.00 O +HETATM 430 C1' RC3 C 3 -1.761 -0.049 1.072 1.00 0.00 C +HETATM 431 H1' RC3 C 3 -1.457 1.009 1.188 1.00 0.00 H +HETATM 432 N1 RC3 C 3 -1.475 -0.447 -0.301 1.00 0.00 N +HETATM 433 C6 RC3 C 3 -1.476 -1.774 -0.705 1.00 0.00 C +HETATM 434 H6 RC3 C 3 -1.651 -2.531 0.048 1.00 0.00 H +HETATM 435 C5 RC3 C 3 -1.039 -2.039 -1.994 1.00 0.00 C +HETATM 436 H5 RC3 C 3 -0.976 -3.059 -2.375 1.00 0.00 H +HETATM 437 C4 RC3 C 3 -0.751 -0.969 -2.831 1.00 0.00 C +HETATM 438 N4 RC3 C 3 -0.307 -1.182 -4.008 1.00 0.00 N +HETATM 439 H41 RC3 C 3 0.134 -0.331 -4.358 1.00 0.00 H +HETATM 440 H42 RC3 C 3 -0.053 -2.076 -4.383 1.00 0.00 H +HETATM 441 N3 RC3 C 3 -0.847 0.302 -2.493 1.00 0.00 N +HETATM 442 C2 RC3 C 3 -1.235 0.583 -1.215 1.00 0.00 C +HETATM 443 O2 RC3 C 3 -1.299 1.759 -0.881 1.00 0.00 O +HETATM 444 C3' RC3 C 3 -2.887 -0.196 3.110 1.00 0.00 C +HETATM 445 H3' RC3 C 3 -3.442 -0.984 3.575 1.00 0.00 H +HETATM 446 C2' RC3 C 3 -3.151 -0.211 1.573 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 -3.563 -1.200 1.383 1.00 0.00 H +HETATM 448 O2' RC3 C 3 -3.923 0.752 0.904 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 -3.798 1.595 1.355 1.00 0.00 H +HETATM 450 O3' RC3 C 3 -3.241 1.073 3.673 1.00 0.00 O +HETATM 451 H3T RC3 C 3 -4.185 1.127 3.705 1.00 0.00 H +TER 452 RC3 C 3 +HETATM 453 H5T RG5 D 1 1.599 -4.044 -5.249 1.00 0.00 H +HETATM 454 O5' RG5 D 1 1.362 -3.378 -4.633 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.588 -3.148 -3.879 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 2.559 -2.373 -3.121 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.366 -2.786 -4.615 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.213 -4.430 -3.197 1.00 0.00 C +HETATM 459 H4' RG5 D 1 4.201 -4.203 -2.906 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.469 -4.703 -2.004 1.00 0.00 O +HETATM 461 C1' RG5 D 1 2.662 -6.113 -1.785 1.00 0.00 C +HETATM 462 H1' RG5 D 1 3.722 -6.250 -1.557 1.00 0.00 H +HETATM 463 N9 RG5 D 1 1.813 -6.685 -0.682 1.00 0.00 N +HETATM 464 C8 RG5 D 1 1.563 -8.047 -0.546 1.00 0.00 C +HETATM 465 H8 RG5 D 1 1.954 -8.795 -1.214 1.00 0.00 H +HETATM 466 N7 RG5 D 1 0.840 -8.318 0.428 1.00 0.00 N +HETATM 467 C5 RG5 D 1 0.704 -7.150 1.130 1.00 0.00 C +HETATM 468 C6 RG5 D 1 0.163 -6.902 2.410 1.00 0.00 C +HETATM 469 O6 RG5 D 1 -0.390 -7.655 3.192 1.00 0.00 O +HETATM 470 N1 RG5 D 1 0.255 -5.548 2.713 1.00 0.00 N +HETATM 471 H1 RG5 D 1 -0.292 -5.270 3.534 1.00 0.00 H +HETATM 472 C2 RG5 D 1 0.732 -4.545 1.962 1.00 0.00 C +HETATM 473 N2 RG5 D 1 0.371 -3.364 2.284 1.00 0.00 N +HETATM 474 H21 RG5 D 1 0.556 -2.572 1.640 1.00 0.00 H +HETATM 475 H22 RG5 D 1 -0.153 -3.273 3.150 1.00 0.00 H +HETATM 476 N3 RG5 D 1 1.210 -4.756 0.765 1.00 0.00 N +HETATM 477 C4 RG5 D 1 1.280 -6.076 0.439 1.00 0.00 C +HETATM 478 C3' RG5 D 1 3.198 -5.718 -4.069 1.00 0.00 C +HETATM 479 H3' RG5 D 1 2.643 -5.550 -4.990 1.00 0.00 H +HETATM 480 C2' RG5 D 1 2.353 -6.656 -3.181 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 1.262 -6.510 -3.270 1.00 0.00 H +HETATM 482 O2' RG5 D 1 2.627 -8.046 -3.377 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 2.119 -8.357 -4.124 1.00 0.00 H +HETATM 484 O3' RG5 D 1 4.522 -6.197 -4.342 1.00 0.00 O +HETATM 485 P RG D 2 5.325 -5.943 -5.674 1.00 0.00 P +HETATM 486 O1P RG D 2 4.496 -6.381 -6.807 1.00 0.00 O +HETATM 487 O2P RG D 2 6.608 -6.618 -5.551 1.00 0.00 O +HETATM 488 O5' RG D 2 5.646 -4.394 -5.718 1.00 0.00 O +HETATM 489 C5' RG D 2 6.774 -3.833 -5.003 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.639 -4.336 -5.279 1.00 0.00 H +HETATM 491 H5'2 RG D 2 6.673 -4.079 -3.975 1.00 0.00 H +HETATM 492 C4' RG D 2 6.863 -2.339 -5.289 1.00 0.00 C +HETATM 493 H4' RG D 2 6.583 -2.235 -6.356 1.00 0.00 H +HETATM 494 O4' RG D 2 5.821 -1.747 -4.512 1.00 0.00 O +HETATM 495 C1' RG D 2 6.435 -1.162 -3.315 1.00 0.00 C +HETATM 496 H1' RG D 2 5.714 -0.441 -2.995 1.00 0.00 H +HETATM 497 N9 RG D 2 6.574 -2.096 -2.186 1.00 0.00 N +HETATM 498 C8 RG D 2 7.673 -2.879 -1.836 1.00 0.00 C +HETATM 499 H8 RG D 2 8.636 -2.902 -2.358 1.00 0.00 H +HETATM 500 N7 RG D 2 7.392 -3.775 -0.898 1.00 0.00 N +HETATM 501 C5 RG D 2 6.036 -3.527 -0.562 1.00 0.00 C +HETATM 502 C6 RG D 2 5.133 -4.210 0.363 1.00 0.00 C +HETATM 503 O6 RG D 2 5.325 -5.240 1.085 1.00 0.00 O +HETATM 504 N1 RG D 2 3.876 -3.563 0.440 1.00 0.00 N +HETATM 505 H1 RG D 2 3.133 -4.042 0.901 1.00 0.00 H +HETATM 506 C2 RG D 2 3.600 -2.433 -0.266 1.00 0.00 C +HETATM 507 N2 RG D 2 2.333 -2.127 -0.208 1.00 0.00 N +HETATM 508 H21 RG D 2 1.685 -2.725 0.213 1.00 0.00 H +HETATM 509 H22 RG D 2 2.017 -1.459 -0.838 1.00 0.00 H +HETATM 510 N3 RG D 2 4.393 -1.822 -1.126 1.00 0.00 N +HETATM 511 C4 RG D 2 5.605 -2.430 -1.242 1.00 0.00 C +HETATM 512 C3' RG D 2 8.171 -1.596 -5.039 1.00 0.00 C +HETATM 513 H3' RG D 2 8.926 -2.254 -4.619 1.00 0.00 H +HETATM 514 C2' RG D 2 7.769 -0.647 -3.877 1.00 0.00 C +HETATM 515 H2'1 RG D 2 8.487 -0.763 -3.037 1.00 0.00 H +HETATM 516 O2' RG D 2 7.623 0.697 -4.296 1.00 0.00 O +HETATM 517 HO'2 RG D 2 6.859 0.606 -4.900 1.00 0.00 H +HETATM 518 O3' RG D 2 8.774 -0.920 -6.166 1.00 0.00 O +HETATM 519 P RG3 D 3 9.793 -1.684 -7.168 1.00 0.00 P +HETATM 520 O1P RG3 D 3 9.907 -3.108 -6.754 1.00 0.00 O +HETATM 521 O2P RG3 D 3 11.056 -0.934 -7.282 1.00 0.00 O +HETATM 522 O5' RG3 D 3 8.999 -1.553 -8.577 1.00 0.00 O +HETATM 523 C5' RG3 D 3 7.615 -1.914 -8.677 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.979 -1.086 -8.309 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 7.455 -2.782 -7.998 1.00 0.00 H +HETATM 526 C4' RG3 D 3 7.294 -2.286 -10.112 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.719 -3.291 -10.219 1.00 0.00 H +HETATM 528 O4' RG3 D 3 5.897 -2.349 -10.372 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.409 -1.111 -10.791 1.00 0.00 C +HETATM 530 H1' RG3 D 3 4.990 -1.267 -11.791 1.00 0.00 H +HETATM 531 N9 RG3 D 3 4.379 -0.521 -9.868 1.00 0.00 N +HETATM 532 C8 RG3 D 3 3.942 0.790 -9.834 1.00 0.00 C +HETATM 533 H8 RG3 D 3 4.396 1.563 -10.396 1.00 0.00 H +HETATM 534 N7 RG3 D 3 3.025 1.001 -8.941 1.00 0.00 N +HETATM 535 C5 RG3 D 3 2.670 -0.237 -8.461 1.00 0.00 C +HETATM 536 C6 RG3 D 3 1.801 -0.647 -7.341 1.00 0.00 C +HETATM 537 O6 RG3 D 3 1.051 -0.014 -6.611 1.00 0.00 O +HETATM 538 N1 RG3 D 3 1.933 -1.984 -7.028 1.00 0.00 N +HETATM 539 H1 RG3 D 3 1.515 -2.236 -6.119 1.00 0.00 H +HETATM 540 C2 RG3 D 3 2.635 -2.858 -7.740 1.00 0.00 C +HETATM 541 N2 RG3 D 3 2.664 -4.083 -7.271 1.00 0.00 N +HETATM 542 H21 RG3 D 3 2.177 -4.208 -6.423 1.00 0.00 H +HETATM 543 H22 RG3 D 3 3.393 -4.759 -7.536 1.00 0.00 H +HETATM 544 N3 RG3 D 3 3.441 -2.501 -8.725 1.00 0.00 N +HETATM 545 C4 RG3 D 3 3.498 -1.169 -9.024 1.00 0.00 C +HETATM 546 C3' RG3 D 3 7.808 -1.221 -11.116 1.00 0.00 C +HETATM 547 H3' RG3 D 3 8.782 -0.810 -10.857 1.00 0.00 H +HETATM 548 C2' RG3 D 3 6.617 -0.215 -11.074 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 6.782 0.450 -10.220 1.00 0.00 H +HETATM 550 O2' RG3 D 3 6.302 0.673 -12.148 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 5.822 1.445 -11.795 1.00 0.00 H +HETATM 552 O3' RG3 D 3 7.953 -1.904 -12.343 1.00 0.00 O +HETATM 553 H3T RG3 D 3 8.267 -1.335 -13.036 1.00 0.00 H +TER 554 RG3 D 3 +HETATM 555 H5T RU5 E 1 8.783 -1.388 3.831 1.00 0.00 H +HETATM 556 O5' RU5 E 1 8.758 -1.287 4.758 1.00 0.00 O +HETATM 557 C5' RU5 E 1 8.338 0.080 4.913 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 7.512 0.265 4.324 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.076 0.825 4.596 1.00 0.00 H +HETATM 560 C4' RU5 E 1 7.850 0.410 6.321 1.00 0.00 C +HETATM 561 H4' RU5 E 1 7.969 1.480 6.460 1.00 0.00 H +HETATM 562 O4' RU5 E 1 6.474 0.339 6.472 1.00 0.00 O +HETATM 563 C1' RU5 E 1 6.133 -0.873 7.180 1.00 0.00 C +HETATM 564 H1' RU5 E 1 5.644 -0.442 8.067 1.00 0.00 H +HETATM 565 N1 RU5 E 1 5.194 -1.730 6.407 1.00 0.00 N +HETATM 566 C6 RU5 E 1 5.630 -2.485 5.354 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.637 -2.427 5.017 1.00 0.00 H +HETATM 568 C5 RU5 E 1 4.761 -3.243 4.657 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.136 -3.878 3.834 1.00 0.00 H +HETATM 570 C4 RU5 E 1 3.387 -3.321 4.994 1.00 0.00 C +HETATM 571 O4 RU5 E 1 2.515 -3.971 4.379 1.00 0.00 O +HETATM 572 N3 RU5 E 1 2.954 -2.560 5.986 1.00 0.00 N +HETATM 573 H3 RU5 E 1 1.956 -2.443 6.131 1.00 0.00 H +HETATM 574 C2 RU5 E 1 3.844 -1.750 6.720 1.00 0.00 C +HETATM 575 O2 RU5 E 1 3.352 -0.989 7.565 1.00 0.00 O +HETATM 576 C3' RU5 E 1 8.465 -0.223 7.611 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.463 -0.573 7.329 1.00 0.00 H +HETATM 578 C2' RU5 E 1 7.467 -1.384 7.611 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.895 -2.064 6.910 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.408 -2.189 8.794 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 6.533 -2.224 9.113 1.00 0.00 H +HETATM 582 O3' RU5 E 1 8.440 0.656 8.720 1.00 0.00 O +HETATM 583 P RU E 2 9.491 1.853 8.891 1.00 0.00 P +HETATM 584 O1P RU E 2 10.843 1.371 8.492 1.00 0.00 O +HETATM 585 O2P RU E 2 9.308 2.421 10.225 1.00 0.00 O +HETATM 586 O5' RU E 2 9.026 3.014 7.844 1.00 0.00 O +HETATM 587 C5' RU E 2 9.719 3.412 6.698 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.922 2.578 6.067 1.00 0.00 H +HETATM 589 H5'2 RU E 2 10.619 3.881 6.998 1.00 0.00 H +HETATM 590 C4' RU E 2 8.958 4.409 5.864 1.00 0.00 C +HETATM 591 H4' RU E 2 8.611 5.176 6.547 1.00 0.00 H +HETATM 592 O4' RU E 2 7.832 3.843 5.200 1.00 0.00 O +HETATM 593 C1' RU E 2 8.131 3.680 3.788 1.00 0.00 C +HETATM 594 H1' RU E 2 8.241 2.624 3.537 1.00 0.00 H +HETATM 595 N1 RU E 2 7.117 4.274 2.845 1.00 0.00 N +HETATM 596 C6 RU E 2 6.851 3.621 1.655 1.00 0.00 C +HETATM 597 H6 RU E 2 7.346 2.670 1.486 1.00 0.00 H +HETATM 598 C5 RU E 2 5.918 3.963 0.758 1.00 0.00 C +HETATM 599 H5 RU E 2 5.770 3.359 -0.138 1.00 0.00 H +HETATM 600 C4 RU E 2 5.170 5.168 1.030 1.00 0.00 C +HETATM 601 O4 RU E 2 4.269 5.601 0.377 1.00 0.00 O +HETATM 602 N3 RU E 2 5.495 5.844 2.198 1.00 0.00 N +HETATM 603 H3 RU E 2 5.034 6.728 2.435 1.00 0.00 H +HETATM 604 C2 RU E 2 6.505 5.520 3.062 1.00 0.00 C +HETATM 605 O2 RU E 2 6.711 6.301 3.997 1.00 0.00 O +HETATM 606 C3' RU E 2 9.785 5.082 4.745 1.00 0.00 C +HETATM 607 H3' RU E 2 9.274 6.004 4.593 1.00 0.00 H +HETATM 608 C2' RU E 2 9.622 4.048 3.613 1.00 0.00 C +HETATM 609 H2'1 RU E 2 9.699 4.528 2.627 1.00 0.00 H +HETATM 610 O2' RU E 2 10.517 2.930 3.675 1.00 0.00 O +HETATM 611 HO'2 RU E 2 10.289 2.483 4.501 1.00 0.00 H +HETATM 612 O3' RU E 2 11.178 5.394 5.087 1.00 0.00 O +HETATM 613 P RU3 E 3 11.976 6.550 4.251 1.00 0.00 P +HETATM 614 O1P RU3 E 3 13.410 6.550 4.707 1.00 0.00 O +HETATM 615 O2P RU3 E 3 11.146 7.814 4.342 1.00 0.00 O +HETATM 616 O5' RU3 E 3 11.946 6.250 2.687 1.00 0.00 O +HETATM 617 C5' RU3 E 3 10.867 6.589 1.757 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 11.097 7.532 1.302 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 9.911 6.609 2.256 1.00 0.00 H +HETATM 620 C4' RU3 E 3 10.994 5.528 0.623 1.00 0.00 C +HETATM 621 H4' RU3 E 3 11.505 4.627 1.087 1.00 0.00 H +HETATM 622 O4' RU3 E 3 9.673 5.172 0.278 1.00 0.00 O +HETATM 623 C1' RU3 E 3 9.560 5.013 -1.099 1.00 0.00 C +HETATM 624 H1' RU3 E 3 10.128 4.175 -1.410 1.00 0.00 H +HETATM 625 N1 RU3 E 3 8.121 5.008 -1.597 1.00 0.00 N +HETATM 626 C6 RU3 E 3 7.690 3.955 -2.460 1.00 0.00 C +HETATM 627 H6 RU3 E 3 8.397 3.102 -2.699 1.00 0.00 H +HETATM 628 C5 RU3 E 3 6.464 4.022 -3.026 1.00 0.00 C +HETATM 629 H5 RU3 E 3 6.171 3.235 -3.714 1.00 0.00 H +HETATM 630 C4 RU3 E 3 5.591 5.133 -2.743 1.00 0.00 C +HETATM 631 O4 RU3 E 3 4.501 5.226 -3.221 1.00 0.00 O +HETATM 632 N3 RU3 E 3 6.065 6.075 -1.898 1.00 0.00 N +HETATM 633 H3 RU3 E 3 5.401 6.665 -1.469 1.00 0.00 H +HETATM 634 C2 RU3 E 3 7.267 6.051 -1.283 1.00 0.00 C +HETATM 635 O2 RU3 E 3 7.535 6.980 -0.522 1.00 0.00 O +HETATM 636 C3' RU3 E 3 11.655 6.034 -0.651 1.00 0.00 C +HETATM 637 H3' RU3 E 3 12.154 7.031 -0.525 1.00 0.00 H +HETATM 638 C2' RU3 E 3 10.429 6.176 -1.558 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 9.989 7.083 -1.283 1.00 0.00 H +HETATM 640 O2' RU3 E 3 10.692 6.241 -2.930 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 11.120 7.090 -3.078 1.00 0.00 H +HETATM 642 O3' RU3 E 3 12.587 5.098 -1.096 1.00 0.00 O +HETATM 643 H3T RU3 E 3 12.981 4.606 -0.369 1.00 0.00 H +TER 644 RU3 E 3 +HETATM 645 H5T RAN F 1 8.529 -14.034 8.933 1.00 0.00 H +HETATM 646 O5' RAN F 1 9.363 -13.566 8.895 1.00 0.00 O +HETATM 647 C5' RAN F 1 9.106 -12.329 8.131 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 8.377 -11.712 8.688 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 8.629 -12.549 7.171 1.00 0.00 H +HETATM 650 C4' RAN F 1 10.470 -11.602 7.901 1.00 0.00 C +HETATM 651 H4' RAN F 1 10.938 -12.168 7.104 1.00 0.00 H +HETATM 652 O4' RAN F 1 10.126 -10.290 7.431 1.00 0.00 O +HETATM 653 C1' RAN F 1 10.679 -9.364 8.313 1.00 0.00 C +HETATM 654 H1' RAN F 1 11.674 -9.095 7.936 1.00 0.00 H +HETATM 655 N9 RAN F 1 9.795 -8.156 8.364 1.00 0.00 N +HETATM 656 C8 RAN F 1 9.902 -7.139 9.263 1.00 0.00 C +HETATM 657 H8 RAN F 1 10.535 -7.264 10.073 1.00 0.00 H +HETATM 658 N7 RAN F 1 9.240 -6.083 8.992 1.00 0.00 N +HETATM 659 C5 RAN F 1 8.498 -6.461 7.842 1.00 0.00 C +HETATM 660 C6 RAN F 1 7.501 -5.828 7.069 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.921 -4.704 7.205 1.00 0.00 N +HETATM 662 H61 RAN F 1 6.269 -4.417 6.469 1.00 0.00 H +HETATM 663 H62 RAN F 1 7.254 -4.001 7.896 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.938 -6.468 6.068 1.00 0.00 N +HETATM 665 C2 RAN F 1 7.411 -7.651 5.754 1.00 0.00 C +HETATM 666 H2 RAN F 1 6.846 -8.019 4.997 1.00 0.00 H +HETATM 667 N3 RAN F 1 8.343 -8.354 6.317 1.00 0.00 N +HETATM 668 C4 RAN F 1 8.847 -7.713 7.416 1.00 0.00 C +HETATM 669 C3' RAN F 1 11.305 -11.451 9.183 1.00 0.00 C +HETATM 670 H3' RAN F 1 11.116 -12.161 9.845 1.00 0.00 H +HETATM 671 C2' RAN F 1 10.907 -10.058 9.658 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 9.912 -10.169 10.138 1.00 0.00 H +HETATM 673 O2' RAN F 1 11.827 -9.372 10.451 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 12.553 -9.016 9.919 1.00 0.00 H +HETATM 675 O3' RAN F 1 12.706 -11.555 8.914 1.00 0.00 O +HETATM 676 H3T RAN F 1 12.743 -12.004 8.043 1.00 0.00 H +TER 677 RAN F 1 +HETATM 678 H5T RCN G 1 6.666 11.041 15.724 1.00 0.00 H +HETATM 679 O5' RCN G 1 7.207 11.551 15.107 1.00 0.00 O +HETATM 680 C5' RCN G 1 7.407 10.916 13.823 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 7.995 11.533 13.111 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 6.442 10.726 13.320 1.00 0.00 H +HETATM 683 C4' RCN G 1 8.276 9.557 13.933 1.00 0.00 C +HETATM 684 H4' RCN G 1 8.018 8.982 14.788 1.00 0.00 H +HETATM 685 O4' RCN G 1 8.001 8.825 12.748 1.00 0.00 O +HETATM 686 C1' RCN G 1 8.952 7.820 12.579 1.00 0.00 C +HETATM 687 H1' RCN G 1 8.508 6.939 12.909 1.00 0.00 H +HETATM 688 N1 RCN G 1 9.283 7.600 11.137 1.00 0.00 N +HETATM 689 C6 RCN G 1 9.011 6.435 10.512 1.00 0.00 C +HETATM 690 H6 RCN G 1 8.380 5.657 10.944 1.00 0.00 H +HETATM 691 C5 RCN G 1 9.356 6.232 9.223 1.00 0.00 C +HETATM 692 H5 RCN G 1 8.978 5.287 8.806 1.00 0.00 H +HETATM 693 C4 RCN G 1 9.966 7.283 8.537 1.00 0.00 C +HETATM 694 N4 RCN G 1 10.242 7.235 7.254 1.00 0.00 N +HETATM 695 H41 RCN G 1 10.568 8.043 6.716 1.00 0.00 H +HETATM 696 H42 RCN G 1 10.404 6.348 6.786 1.00 0.00 H +HETATM 697 N3 RCN G 1 10.217 8.473 9.096 1.00 0.00 N +HETATM 698 C2 RCN G 1 9.850 8.636 10.353 1.00 0.00 C +HETATM 699 O2 RCN G 1 10.093 9.731 10.873 1.00 0.00 O +HETATM 700 C3' RCN G 1 9.810 9.611 13.940 1.00 0.00 C +HETATM 701 H3' RCN G 1 10.110 10.294 13.109 1.00 0.00 H +HETATM 702 C2' RCN G 1 10.077 8.139 13.529 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 11.041 8.078 13.074 1.00 0.00 H +HETATM 704 O2' RCN G 1 9.956 7.267 14.607 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 9.799 6.378 14.158 1.00 0.00 H +HETATM 706 O3' RCN G 1 10.474 10.032 15.157 1.00 0.00 O +HETATM 707 H3T RCN G 1 9.821 10.246 15.822 1.00 0.00 H +TER 708 RCN G 1 +HETATM 709 H5T RGN H 1 9.094 -14.279 -9.746 1.00 0.00 H +HETATM 710 O5' RGN H 1 9.463 -14.462 -8.855 1.00 0.00 O +HETATM 711 C5' RGN H 1 8.814 -13.527 -7.995 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 7.772 -13.767 -7.947 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 8.921 -12.583 -8.460 1.00 0.00 H +HETATM 714 C4' RGN H 1 9.442 -13.487 -6.577 1.00 0.00 C +HETATM 715 H4' RGN H 1 10.355 -12.966 -6.594 1.00 0.00 H +HETATM 716 O4' RGN H 1 8.496 -12.793 -5.699 1.00 0.00 O +HETATM 717 C1' RGN H 1 8.216 -13.619 -4.584 1.00 0.00 C +HETATM 718 H1' RGN H 1 8.895 -13.270 -3.879 1.00 0.00 H +HETATM 719 N9 RGN H 1 6.789 -13.526 -4.120 1.00 0.00 N +HETATM 720 C8 RGN H 1 6.043 -14.585 -3.583 1.00 0.00 C +HETATM 721 H8 RGN H 1 6.410 -15.568 -3.531 1.00 0.00 H +HETATM 722 N7 RGN H 1 4.837 -14.285 -3.216 1.00 0.00 N +HETATM 723 C5 RGN H 1 4.801 -12.903 -3.430 1.00 0.00 C +HETATM 724 C6 RGN H 1 3.778 -11.905 -3.112 1.00 0.00 C +HETATM 725 O6 RGN H 1 2.758 -11.998 -2.515 1.00 0.00 O +HETATM 726 N1 RGN H 1 4.016 -10.662 -3.548 1.00 0.00 N +HETATM 727 H1 RGN H 1 3.392 -9.880 -3.366 1.00 0.00 H +HETATM 728 C2 RGN H 1 5.130 -10.311 -4.119 1.00 0.00 C +HETATM 729 N2 RGN H 1 5.279 -9.080 -4.472 1.00 0.00 N +HETATM 730 H21 RGN H 1 4.640 -8.402 -4.075 1.00 0.00 H +HETATM 731 H22 RGN H 1 6.124 -8.738 -4.926 1.00 0.00 H +HETATM 732 N3 RGN H 1 6.122 -11.169 -4.388 1.00 0.00 N +HETATM 733 C4 RGN H 1 5.939 -12.453 -3.961 1.00 0.00 C +HETATM 734 C3' RGN H 1 9.691 -14.855 -6.001 1.00 0.00 C +HETATM 735 H3' RGN H 1 9.632 -15.589 -6.768 1.00 0.00 H +HETATM 736 C2' RGN H 1 8.528 -15.066 -5.025 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 7.710 -15.332 -5.643 1.00 0.00 H +HETATM 738 O2' RGN H 1 8.708 -16.175 -4.075 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 7.860 -16.328 -3.693 1.00 0.00 H +HETATM 740 O3' RGN H 1 11.003 -14.984 -5.419 1.00 0.00 O +HETATM 741 H3T RGN H 1 11.015 -14.814 -4.468 1.00 0.00 H +TER 742 RGN H 1 +HETATM 743 H5T RUN I 1 14.968 6.151 -10.671 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.312 6.077 -9.791 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.695 5.051 -9.061 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 14.784 4.080 -9.511 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.656 5.136 -9.100 1.00 0.00 H +HETATM 748 C4' RUN I 1 15.094 4.972 -7.544 1.00 0.00 C +HETATM 749 H4' RUN I 1 15.685 5.840 -7.309 1.00 0.00 H +HETATM 750 O4' RUN I 1 13.920 4.948 -6.803 1.00 0.00 O +HETATM 751 C1' RUN I 1 14.162 4.234 -5.547 1.00 0.00 C +HETATM 752 H1' RUN I 1 14.263 4.925 -4.766 1.00 0.00 H +HETATM 753 N1 RUN I 1 13.098 3.241 -5.164 1.00 0.00 N +HETATM 754 C6 RUN I 1 12.579 3.233 -3.904 1.00 0.00 C +HETATM 755 H6 RUN I 1 12.805 4.154 -3.264 1.00 0.00 H +HETATM 756 C5 RUN I 1 11.745 2.273 -3.461 1.00 0.00 C +HETATM 757 H5 RUN I 1 11.454 2.280 -2.432 1.00 0.00 H +HETATM 758 C4 RUN I 1 11.488 1.106 -4.220 1.00 0.00 C +HETATM 759 O4 RUN I 1 10.992 0.018 -3.881 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.874 1.187 -5.516 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.525 0.445 -6.135 1.00 0.00 H +HETATM 762 C2 RUN I 1 12.686 2.193 -6.007 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.185 2.046 -7.175 1.00 0.00 O +HETATM 764 C3' RUN I 1 15.852 3.677 -7.227 1.00 0.00 C +HETATM 765 H3' RUN I 1 15.445 2.842 -7.777 1.00 0.00 H +HETATM 766 C2' RUN I 1 15.576 3.626 -5.741 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 15.542 2.582 -5.483 1.00 0.00 H +HETATM 768 O2' RUN I 1 16.453 4.351 -4.875 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 16.397 5.293 -5.032 1.00 0.00 H +HETATM 770 O3' RUN I 1 17.264 3.828 -7.619 1.00 0.00 O +HETATM 771 H3T RUN I 1 17.637 4.560 -7.209 1.00 0.00 H +TER 772 RUN I 1 +ENDMDL +MODEL 2 +HETATM 1 H5T RA5 A 1 -10.363 -14.077 0.951 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -10.119 -13.609 1.754 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -10.477 -12.271 1.603 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -11.542 -12.344 1.269 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -9.936 -11.602 0.870 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -10.531 -11.572 2.932 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -10.651 -12.362 3.729 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -9.374 -10.793 3.207 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -9.776 -9.852 4.247 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -9.459 -10.289 5.175 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -9.075 -8.529 4.127 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -9.135 -7.595 3.134 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -9.700 -7.710 2.223 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -8.419 -6.562 3.391 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -7.928 -6.767 4.660 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.065 -6.024 5.519 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.458 -4.902 5.248 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.850 -4.516 5.956 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.818 -4.379 4.494 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.652 -6.577 6.650 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -6.934 -7.860 6.884 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -6.466 -8.254 7.783 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -7.781 -8.688 6.161 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -8.263 -8.042 5.086 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -11.657 -10.523 3.044 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -11.598 -9.795 2.252 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -11.280 -9.854 4.377 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -11.635 -8.870 4.424 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -11.790 -10.615 5.505 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -11.114 -11.306 5.714 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -12.949 -11.202 3.024 1.00 0.00 O +HETATM 32 P RA A 2 -14.105 -10.933 1.923 1.00 0.00 P +HETATM 33 O1P RA A 2 -15.171 -11.876 2.243 1.00 0.00 O +HETATM 34 O2P RA A 2 -13.487 -11.040 0.573 1.00 0.00 O +HETATM 35 O5' RA A 2 -14.655 -9.424 1.975 1.00 0.00 O +HETATM 36 C5' RA A 2 -14.381 -8.392 0.912 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -13.334 -8.087 0.811 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -14.593 -8.793 -0.051 1.00 0.00 H +HETATM 39 C4' RA A 2 -15.332 -7.204 1.155 1.00 0.00 C +HETATM 40 H4' RA A 2 -16.323 -7.613 1.220 1.00 0.00 H +HETATM 41 O4' RA A 2 -15.076 -6.530 2.365 1.00 0.00 O +HETATM 42 C1' RA A 2 -15.683 -5.270 2.227 1.00 0.00 C +HETATM 43 H1' RA A 2 -16.522 -5.285 2.932 1.00 0.00 H +HETATM 44 N9 RA A 2 -14.868 -4.115 2.746 1.00 0.00 N +HETATM 45 C8 RA A 2 -13.512 -4.023 2.743 1.00 0.00 C +HETATM 46 H8 RA A 2 -12.865 -4.726 2.337 1.00 0.00 H +HETATM 47 N7 RA A 2 -13.116 -2.933 3.347 1.00 0.00 N +HETATM 48 C5 RA A 2 -14.253 -2.149 3.569 1.00 0.00 C +HETATM 49 C6 RA A 2 -14.480 -0.881 4.113 1.00 0.00 C +HETATM 50 N6 RA A 2 -13.519 -0.058 4.541 1.00 0.00 N +HETATM 51 H61 RA A 2 -13.837 0.878 4.661 1.00 0.00 H +HETATM 52 H62 RA A 2 -12.593 -0.193 4.117 1.00 0.00 H +HETATM 53 N1 RA A 2 -15.775 -0.576 4.388 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.705 -1.401 4.089 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.675 -1.139 4.420 1.00 0.00 H +HETATM 56 N3 RA A 2 -16.651 -2.618 3.559 1.00 0.00 N +HETATM 57 C4 RA A 2 -15.364 -2.931 3.237 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.485 -6.185 0.043 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.479 -5.858 -0.125 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.296 -5.108 0.822 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.031 -4.080 0.440 1.00 0.00 H +HETATM 62 O2' RA A 2 -17.655 -5.322 0.903 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -18.143 -4.535 1.176 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.988 -6.737 -1.116 1.00 0.00 O +HETATM 65 P RA A 3 -15.839 -5.941 -2.579 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.746 -4.751 -2.471 1.00 0.00 O +HETATM 67 O2P RA A 3 -16.147 -6.863 -3.704 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.247 -5.490 -2.716 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.710 -4.204 -2.460 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.517 -3.745 -1.920 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.663 -3.642 -3.426 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.426 -4.113 -1.566 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.526 -4.852 -0.758 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.154 -4.257 -2.218 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.174 -3.734 -1.242 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.620 -4.543 -0.920 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.194 -2.768 -1.788 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.230 -1.413 -2.004 1.00 0.00 C +HETATM 79 H8 RA A 3 -10.125 -0.867 -2.002 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.141 -0.779 -2.363 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.209 -1.817 -2.116 1.00 0.00 C +HETATM 82 C6 RA A 3 -5.798 -2.013 -2.227 1.00 0.00 C +HETATM 83 N6 RA A 3 -4.906 -1.072 -2.431 1.00 0.00 N +HETATM 84 H61 RA A 3 -5.212 -0.137 -2.446 1.00 0.00 H +HETATM 85 H62 RA A 3 -3.932 -1.373 -2.441 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.164 -3.154 -2.008 1.00 0.00 N +HETATM 87 C2 RA A 3 -5.935 -4.227 -1.707 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.436 -5.229 -1.558 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.215 -4.211 -1.616 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.854 -3.028 -1.858 1.00 0.00 C +HETATM 91 C3' RA A 3 -12.231 -2.778 -0.907 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.930 -2.024 -1.658 1.00 0.00 H +HETATM 93 C2' RA A 3 -11.010 -3.111 -0.107 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -10.677 -2.299 0.438 1.00 0.00 H +HETATM 95 O2' RA A 3 -11.068 -4.156 0.876 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.196 -4.354 1.227 1.00 0.00 H +HETATM 97 O3' RA A 3 -13.353 -2.336 -0.227 1.00 0.00 O +HETATM 98 P RC A 4 -13.832 -0.780 -0.292 1.00 0.00 P +HETATM 99 O1P RC A 4 -15.109 -0.681 0.450 1.00 0.00 O +HETATM 100 O2P RC A 4 -13.816 -0.404 -1.673 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.784 0.225 0.478 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.054 1.520 1.002 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -14.037 1.551 1.435 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.182 2.122 0.070 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.936 2.191 1.786 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.051 2.256 1.169 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.612 1.365 2.950 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.171 2.149 4.065 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.544 1.700 5.002 1.00 0.00 H +HETATM 110 N1 RC A 4 -9.692 2.375 4.151 1.00 0.00 N +HETATM 111 C6 RC A 4 -8.842 1.953 3.133 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.270 1.567 2.188 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.498 1.975 3.392 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.825 1.717 2.608 1.00 0.00 H +HETATM 115 C4 RC A 4 -7.037 2.316 4.688 1.00 0.00 C +HETATM 116 N4 RC A 4 -5.779 2.420 4.942 1.00 0.00 N +HETATM 117 H41 RC A 4 -5.616 2.722 5.837 1.00 0.00 H +HETATM 118 H42 RC A 4 -5.019 2.093 4.291 1.00 0.00 H +HETATM 119 N3 RC A 4 -7.864 2.523 5.721 1.00 0.00 N +HETATM 120 C2 RC A 4 -9.184 2.583 5.467 1.00 0.00 C +HETATM 121 O2 RC A 4 -9.936 2.795 6.437 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.059 3.595 2.360 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.132 3.962 2.090 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.001 3.423 3.931 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -11.634 4.327 4.504 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.235 2.969 4.557 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.435 2.073 4.288 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.063 4.405 1.822 1.00 0.00 O +HETATM 129 P RG A 5 -13.196 6.002 2.125 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.444 6.183 3.590 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.237 6.623 1.289 1.00 0.00 O +HETATM 132 O5' RG A 5 -11.760 6.523 1.762 1.00 0.00 O +HETATM 133 C5' RG A 5 -10.948 7.213 2.757 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.758 6.586 3.661 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -11.507 8.095 3.124 1.00 0.00 H +HETATM 136 C4' RG A 5 -9.629 7.742 2.096 1.00 0.00 C +HETATM 137 H4' RG A 5 -9.876 7.956 1.059 1.00 0.00 H +HETATM 138 O4' RG A 5 -8.541 6.864 2.295 1.00 0.00 O +HETATM 139 C1' RG A 5 -8.087 7.017 3.631 1.00 0.00 C +HETATM 140 H1' RG A 5 -8.717 6.464 4.316 1.00 0.00 H +HETATM 141 N9 RG A 5 -6.615 6.728 3.860 1.00 0.00 N +HETATM 142 C8 RG A 5 -5.839 7.168 4.894 1.00 0.00 C +HETATM 143 H8 RG A 5 -6.324 7.712 5.630 1.00 0.00 H +HETATM 144 N7 RG A 5 -4.599 6.718 4.946 1.00 0.00 N +HETATM 145 C5 RG A 5 -4.611 5.767 3.892 1.00 0.00 C +HETATM 146 C6 RG A 5 -3.686 4.693 3.643 1.00 0.00 C +HETATM 147 O6 RG A 5 -2.665 4.358 4.207 1.00 0.00 O +HETATM 148 N1 RG A 5 -4.064 3.872 2.585 1.00 0.00 N +HETATM 149 H1 RG A 5 -3.553 3.010 2.459 1.00 0.00 H +HETATM 150 C2 RG A 5 -5.226 4.077 1.892 1.00 0.00 C +HETATM 151 N2 RG A 5 -5.441 3.286 0.860 1.00 0.00 N +HETATM 152 H21 RG A 5 -4.830 2.490 0.770 1.00 0.00 H +HETATM 153 H22 RG A 5 -6.419 3.223 0.548 1.00 0.00 H +HETATM 154 N3 RG A 5 -6.111 5.046 2.074 1.00 0.00 N +HETATM 155 C4 RG A 5 -5.830 5.827 3.177 1.00 0.00 C +HETATM 156 C3' RG A 5 -9.077 9.051 2.783 1.00 0.00 C +HETATM 157 H3' RG A 5 -8.347 9.470 2.092 1.00 0.00 H +HETATM 158 C2' RG A 5 -8.208 8.499 3.907 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -7.256 8.958 3.863 1.00 0.00 H +HETATM 160 O2' RG A 5 -8.780 8.759 5.235 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -8.567 8.084 5.853 1.00 0.00 H +HETATM 162 O3' RG A 5 -10.027 10.013 3.121 1.00 0.00 O +HETATM 163 P RU A 6 -9.974 11.535 2.461 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.365 12.028 2.679 1.00 0.00 O +HETATM 165 O2P RU A 6 -9.395 11.517 1.087 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.133 12.487 3.412 1.00 0.00 O +HETATM 167 C5' RU A 6 -7.838 12.170 4.004 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -7.983 11.320 4.691 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -7.703 13.015 4.693 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.504 12.167 3.188 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.783 12.046 2.165 1.00 0.00 H +HETATM 172 O4' RU A 6 -5.824 10.933 3.379 1.00 0.00 O +HETATM 173 C1' RU A 6 -4.963 11.206 4.536 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.535 10.827 5.422 1.00 0.00 H +HETATM 175 N1 RU A 6 -3.667 10.502 4.397 1.00 0.00 N +HETATM 176 C6 RU A 6 -2.944 10.414 3.223 1.00 0.00 C +HETATM 177 H6 RU A 6 -3.269 10.989 2.429 1.00 0.00 H +HETATM 178 C5 RU A 6 -1.821 9.665 3.122 1.00 0.00 C +HETATM 179 H5 RU A 6 -1.315 9.538 2.194 1.00 0.00 H +HETATM 180 C4 RU A 6 -1.233 9.031 4.352 1.00 0.00 C +HETATM 181 O4 RU A 6 -0.114 8.494 4.474 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.105 9.083 5.441 1.00 0.00 N +HETATM 183 H3 RU A 6 -1.710 8.635 6.214 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.203 9.852 5.540 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.751 9.995 6.630 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.474 13.294 3.375 1.00 0.00 C +HETATM 187 H3' RU A 6 -4.831 13.219 2.546 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.759 12.802 4.594 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.751 13.068 4.617 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.352 13.218 5.796 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -6.184 12.773 5.868 1.00 0.00 H +HETATM 192 O3' RU A 6 -5.889 14.710 3.406 1.00 0.00 O +HETATM 193 P RA A 7 -4.959 15.934 2.942 1.00 0.00 P +HETATM 194 O1P RA A 7 -4.034 16.269 4.030 1.00 0.00 O +HETATM 195 O2P RA A 7 -5.766 16.957 2.332 1.00 0.00 O +HETATM 196 O5' RA A 7 -3.933 15.305 1.774 1.00 0.00 O +HETATM 197 C5' RA A 7 -2.684 14.765 2.129 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -2.730 14.074 2.937 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -2.081 15.642 2.398 1.00 0.00 H +HETATM 200 C4' RA A 7 -1.860 14.033 1.070 1.00 0.00 C +HETATM 201 H4' RA A 7 -0.909 13.994 1.549 1.00 0.00 H +HETATM 202 O4' RA A 7 -2.162 12.687 1.028 1.00 0.00 O +HETATM 203 C1' RA A 7 -1.619 12.206 -0.136 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.505 12.183 -0.085 1.00 0.00 H +HETATM 205 N9 RA A 7 -2.139 10.846 -0.455 1.00 0.00 N +HETATM 206 C8 RA A 7 -1.370 9.870 -0.945 1.00 0.00 C +HETATM 207 H8 RA A 7 -0.382 10.014 -1.293 1.00 0.00 H +HETATM 208 N7 RA A 7 -1.954 8.672 -0.984 1.00 0.00 N +HETATM 209 C5 RA A 7 -3.269 8.934 -0.449 1.00 0.00 C +HETATM 210 C6 RA A 7 -4.416 8.132 -0.280 1.00 0.00 C +HETATM 211 N6 RA A 7 -4.505 6.809 -0.229 1.00 0.00 N +HETATM 212 H61 RA A 7 -5.363 6.475 0.100 1.00 0.00 H +HETATM 213 H62 RA A 7 -3.712 6.260 -0.526 1.00 0.00 H +HETATM 214 N1 RA A 7 -5.568 8.711 0.132 1.00 0.00 N +HETATM 215 C2 RA A 7 -5.567 10.058 0.248 1.00 0.00 C +HETATM 216 H2 RA A 7 -6.466 10.537 0.566 1.00 0.00 H +HETATM 217 N3 RA A 7 -4.494 10.873 0.095 1.00 0.00 N +HETATM 218 C4 RA A 7 -3.360 10.243 -0.254 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.747 14.627 -0.308 1.00 0.00 C +HETATM 220 H3' RA A 7 -2.552 15.312 -0.552 1.00 0.00 H +HETATM 221 C2' RA A 7 -1.906 13.292 -1.153 1.00 0.00 C +HETATM 222 H2'1 RA A 7 -2.996 13.193 -1.391 1.00 0.00 H +HETATM 223 O2' RA A 7 -1.007 13.095 -2.234 1.00 0.00 O +HETATM 224 HO'2 RA A 7 -1.058 12.224 -2.561 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.508 15.405 -0.287 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.143 16.620 -1.222 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.915 17.420 -0.519 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.334 17.367 -1.671 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.578 15.971 -2.530 1.00 0.00 O +HETATM 230 C5' RA3 A 8 1.574 14.903 -2.436 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 1.155 13.907 -2.364 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 2.143 14.976 -1.489 1.00 0.00 H +HETATM 233 C4' RA3 A 8 2.588 14.868 -3.614 1.00 0.00 C +HETATM 234 H4' RA3 A 8 3.078 15.801 -3.609 1.00 0.00 H +HETATM 235 O4' RA3 A 8 3.731 13.940 -3.594 1.00 0.00 O +HETATM 236 C1' RA3 A 8 3.402 12.794 -4.325 1.00 0.00 C +HETATM 237 H1' RA3 A 8 4.310 12.318 -4.672 1.00 0.00 H +HETATM 238 N9 RA3 A 8 2.850 11.724 -3.496 1.00 0.00 N +HETATM 239 C8 RA3 A 8 1.563 11.199 -3.492 1.00 0.00 C +HETATM 240 H8 RA3 A 8 0.708 11.727 -3.917 1.00 0.00 H +HETATM 241 N7 RA3 A 8 1.376 10.100 -2.711 1.00 0.00 N +HETATM 242 C5 RA3 A 8 2.718 9.822 -2.304 1.00 0.00 C +HETATM 243 C6 RA3 A 8 3.360 8.779 -1.578 1.00 0.00 C +HETATM 244 N6 RA3 A 8 2.705 7.755 -1.095 1.00 0.00 N +HETATM 245 H61 RA3 A 8 3.167 6.986 -0.650 1.00 0.00 H +HETATM 246 H62 RA3 A 8 1.679 7.834 -1.268 1.00 0.00 H +HETATM 247 N1 RA3 A 8 4.691 8.807 -1.360 1.00 0.00 N +HETATM 248 C2 RA3 A 8 5.405 9.817 -1.860 1.00 0.00 C +HETATM 249 H2 RA3 A 8 6.438 9.790 -1.589 1.00 0.00 H +HETATM 250 N3 RA3 A 8 4.989 10.869 -2.551 1.00 0.00 N +HETATM 251 C4 RA3 A 8 3.630 10.767 -2.820 1.00 0.00 C +HETATM 252 C3' RA3 A 8 1.998 14.652 -5.028 1.00 0.00 C +HETATM 253 H3' RA3 A 8 0.896 14.643 -4.953 1.00 0.00 H +HETATM 254 C2' RA3 A 8 2.558 13.331 -5.526 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 1.670 12.588 -5.552 1.00 0.00 H +HETATM 256 O2' RA3 A 8 3.321 13.355 -6.730 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 4.180 13.620 -6.482 1.00 0.00 H +HETATM 258 O3' RA3 A 8 2.464 15.798 -5.790 1.00 0.00 O +HETATM 259 H3T RA3 A 8 3.144 15.504 -6.399 1.00 0.00 H +TER 260 RA3 A 8 +HETATM 261 H5T RA5 B 1 -1.114 -10.022 -14.168 1.00 0.00 H +HETATM 262 O5' RA5 B 1 -1.413 -9.592 -14.958 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -1.893 -8.304 -14.548 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 -2.249 -7.750 -15.423 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -1.083 -7.615 -14.300 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -2.929 -8.351 -13.465 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -3.478 -9.238 -13.527 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -2.418 -8.238 -12.082 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -3.507 -7.689 -11.269 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.885 -8.573 -10.613 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.972 -6.574 -10.479 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.216 -5.242 -10.642 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -3.667 -4.713 -11.479 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -2.690 -4.594 -9.652 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.090 -5.488 -8.820 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.267 -5.452 -7.654 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -0.977 -4.377 -6.937 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.467 -4.615 -6.098 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -1.274 -3.476 -7.212 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.783 -6.574 -7.121 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -1.042 -7.713 -7.706 1.00 0.00 C +HETATM 282 H2 RA5 B 1 -0.652 -8.571 -7.304 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.755 -7.955 -8.782 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.249 -6.746 -9.341 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -3.968 -7.128 -13.654 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -3.434 -6.181 -13.705 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -4.661 -7.263 -12.263 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -5.205 -6.379 -11.926 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -5.619 -8.365 -12.168 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -5.959 -8.390 -11.292 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -4.913 -7.271 -14.721 1.00 0.00 O +HETATM 292 P RA B 2 -5.092 -6.139 -15.840 1.00 0.00 P +HETATM 293 O1P RA B 2 -6.202 -6.544 -16.804 1.00 0.00 O +HETATM 294 O2P RA B 2 -3.747 -5.857 -16.352 1.00 0.00 O +HETATM 295 O5' RA B 2 -5.692 -4.888 -15.108 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.896 -3.764 -14.891 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.550 -3.367 -15.871 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -3.880 -3.925 -14.479 1.00 0.00 H +HETATM 299 C4' RA B 2 -5.645 -2.714 -14.075 1.00 0.00 C +HETATM 300 H4' RA B 2 -6.734 -2.829 -14.275 1.00 0.00 H +HETATM 301 O4' RA B 2 -5.454 -2.962 -12.677 1.00 0.00 O +HETATM 302 C1' RA B 2 -5.579 -1.715 -12.036 1.00 0.00 C +HETATM 303 H1' RA B 2 -6.434 -1.776 -11.352 1.00 0.00 H +HETATM 304 N9 RA B 2 -4.393 -1.543 -11.177 1.00 0.00 N +HETATM 305 C8 RA B 2 -3.191 -1.100 -11.577 1.00 0.00 C +HETATM 306 H8 RA B 2 -2.980 -0.872 -12.563 1.00 0.00 H +HETATM 307 N7 RA B 2 -2.367 -0.779 -10.608 1.00 0.00 N +HETATM 308 C5 RA B 2 -3.066 -1.225 -9.494 1.00 0.00 C +HETATM 309 C6 RA B 2 -2.736 -1.390 -8.126 1.00 0.00 C +HETATM 310 N6 RA B 2 -1.602 -1.239 -7.575 1.00 0.00 N +HETATM 311 H61 RA B 2 -1.737 -1.155 -6.589 1.00 0.00 H +HETATM 312 H62 RA B 2 -0.957 -0.595 -8.007 1.00 0.00 H +HETATM 313 N1 RA B 2 -3.598 -1.926 -7.253 1.00 0.00 N +HETATM 314 C2 RA B 2 -4.712 -2.343 -7.747 1.00 0.00 C +HETATM 315 H2 RA B 2 -5.331 -2.757 -6.975 1.00 0.00 H +HETATM 316 N3 RA B 2 -5.152 -2.384 -9.029 1.00 0.00 N +HETATM 317 C4 RA B 2 -4.282 -1.750 -9.828 1.00 0.00 C +HETATM 318 C3' RA B 2 -5.231 -1.301 -14.341 1.00 0.00 C +HETATM 319 H3' RA B 2 -4.122 -1.185 -14.270 1.00 0.00 H +HETATM 320 C2' RA B 2 -5.831 -0.650 -13.100 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -5.417 0.296 -12.869 1.00 0.00 H +HETATM 322 O2' RA B 2 -7.258 -0.484 -13.252 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -7.622 -0.257 -12.381 1.00 0.00 H +HETATM 324 O3' RA B 2 -5.633 -0.656 -15.555 1.00 0.00 O +HETATM 325 P RA3 B 3 -4.987 0.665 -16.208 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -5.892 1.189 -17.307 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -3.618 0.278 -16.636 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -4.937 1.836 -15.050 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.760 2.098 -14.316 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -2.878 2.319 -15.008 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.408 1.219 -13.760 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -4.033 3.228 -13.305 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -4.790 3.891 -13.757 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -4.504 2.796 -12.024 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -4.012 3.589 -11.005 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -4.861 4.074 -10.491 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -3.277 2.811 -9.991 1.00 0.00 N +HETATM 338 C8 RA3 B 3 -2.036 2.218 -10.130 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -1.495 2.177 -11.085 1.00 0.00 H +HETATM 340 N7 RA3 B 3 -1.482 1.763 -9.029 1.00 0.00 N +HETATM 341 C5 RA3 B 3 -2.480 2.087 -8.084 1.00 0.00 C +HETATM 342 C6 RA3 B 3 -2.622 1.952 -6.669 1.00 0.00 C +HETATM 343 N6 RA3 B 3 -1.696 1.425 -5.856 1.00 0.00 N +HETATM 344 H61 RA3 B 3 -1.789 1.534 -4.827 1.00 0.00 H +HETATM 345 H62 RA3 B 3 -0.775 1.165 -6.247 1.00 0.00 H +HETATM 346 N1 RA3 B 3 -3.662 2.437 -5.968 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -4.563 3.079 -6.639 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -5.352 3.466 -5.957 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -4.636 3.269 -7.979 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -3.561 2.765 -8.652 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -2.732 4.014 -12.969 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -1.913 3.318 -12.696 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.202 4.675 -11.659 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.340 5.067 -11.085 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -4.192 5.676 -11.947 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -4.322 6.117 -11.105 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -2.312 4.955 -13.967 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -1.689 4.569 -14.544 1.00 0.00 H +TER 359 RA3 B 3 +HETATM 360 H5T RC5 C 1 -4.538 -8.904 13.583 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.973 -8.699 12.784 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -4.209 -7.717 12.044 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -4.700 -6.807 12.260 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -4.310 -7.905 10.971 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.758 -7.620 12.499 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.668 -7.883 13.514 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.000 -8.536 11.723 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.637 -7.972 11.486 1.00 0.00 C +HETATM 369 H1' RC5 C 1 0.208 -8.609 11.778 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.415 -7.717 9.987 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.083 -6.440 9.558 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.080 -5.556 10.225 1.00 0.00 H +HETATM 373 C5 RC5 C 1 0.066 -6.193 8.214 1.00 0.00 C +HETATM 374 H5 RC5 C 1 0.287 -5.233 7.767 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.064 -7.318 7.371 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.225 -7.196 6.039 1.00 0.00 N +HETATM 377 H41 RC5 C 1 -0.064 -7.962 5.448 1.00 0.00 H +HETATM 378 H42 RC5 C 1 0.085 -6.242 5.635 1.00 0.00 H +HETATM 379 N3 RC5 C 1 -0.001 -8.512 7.818 1.00 0.00 N +HETATM 380 C2 RC5 C 1 -0.262 -8.769 9.127 1.00 0.00 C +HETATM 381 O2 RC5 C 1 -0.259 -9.925 9.509 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -1.961 -6.322 12.349 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -2.158 -6.088 11.320 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.463 -6.853 12.498 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.277 -6.077 12.249 1.00 0.00 H +HETATM 386 O2' RC5 C 1 -0.144 -7.481 13.836 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.184 -6.733 14.353 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -2.360 -5.304 13.249 1.00 0.00 O +HETATM 389 P RC C 2 -1.942 -3.726 12.975 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.459 -3.721 12.794 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.547 -2.935 14.126 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.711 -3.371 11.576 1.00 0.00 O +HETATM 393 C5' RC C 2 -2.184 -3.237 10.274 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -1.939 -4.216 9.960 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -1.292 -2.574 10.224 1.00 0.00 H +HETATM 396 C4' RC C 2 -3.261 -2.699 9.310 1.00 0.00 C +HETATM 397 H4' RC C 2 -4.042 -3.409 9.300 1.00 0.00 H +HETATM 398 O4' RC C 2 -3.882 -1.419 9.657 1.00 0.00 O +HETATM 399 C1' RC C 2 -4.356 -0.867 8.387 1.00 0.00 C +HETATM 400 H1' RC C 2 -5.467 -0.765 8.364 1.00 0.00 H +HETATM 401 N1 RC C 2 -3.844 0.556 8.156 1.00 0.00 N +HETATM 402 C6 RC C 2 -2.973 0.825 7.145 1.00 0.00 C +HETATM 403 H6 RC C 2 -2.413 0.120 6.616 1.00 0.00 H +HETATM 404 C5 RC C 2 -2.697 2.130 6.824 1.00 0.00 C +HETATM 405 H5 RC C 2 -1.973 2.346 6.056 1.00 0.00 H +HETATM 406 C4 RC C 2 -3.507 3.156 7.396 1.00 0.00 C +HETATM 407 N4 RC C 2 -3.429 4.360 6.995 1.00 0.00 N +HETATM 408 H41 RC C 2 -4.121 4.990 7.278 1.00 0.00 H +HETATM 409 H42 RC C 2 -3.032 4.534 6.093 1.00 0.00 H +HETATM 410 N3 RC C 2 -4.376 2.911 8.371 1.00 0.00 N +HETATM 411 C2 RC C 2 -4.483 1.637 8.810 1.00 0.00 C +HETATM 412 O2 RC C 2 -5.300 1.503 9.707 1.00 0.00 O +HETATM 413 C3' RC C 2 -2.705 -2.425 7.840 1.00 0.00 C +HETATM 414 H3' RC C 2 -1.970 -1.634 7.967 1.00 0.00 H +HETATM 415 C2' RC C 2 -3.998 -1.829 7.273 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -3.886 -1.333 6.278 1.00 0.00 H +HETATM 417 O2' RC C 2 -5.002 -2.849 7.072 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -5.154 -3.396 7.901 1.00 0.00 H +HETATM 419 O3' RC C 2 -2.052 -3.477 7.166 1.00 0.00 O +HETATM 420 P RC3 C 3 -1.003 -3.258 5.926 1.00 0.00 P +HETATM 421 O1P RC3 C 3 -0.731 -4.590 5.337 1.00 0.00 O +HETATM 422 O2P RC3 C 3 0.134 -2.537 6.498 1.00 0.00 O +HETATM 423 O5' RC3 C 3 -1.563 -2.287 4.721 1.00 0.00 O +HETATM 424 C5' RC3 C 3 -0.981 -0.994 4.475 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 0.061 -1.075 4.340 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 -1.123 -0.430 5.404 1.00 0.00 H +HETATM 427 C4' RC3 C 3 -1.558 -0.095 3.336 1.00 0.00 C +HETATM 428 H4' RC3 C 3 -1.295 0.920 3.620 1.00 0.00 H +HETATM 429 O4' RC3 C 3 -0.914 -0.432 2.149 1.00 0.00 O +HETATM 430 C1' RC3 C 3 -1.730 0.112 1.109 1.00 0.00 C +HETATM 431 H1' RC3 C 3 -1.649 1.242 1.187 1.00 0.00 H +HETATM 432 N1 RC3 C 3 -1.557 -0.335 -0.366 1.00 0.00 N +HETATM 433 C6 RC3 C 3 -1.470 -1.715 -0.669 1.00 0.00 C +HETATM 434 H6 RC3 C 3 -1.571 -2.412 0.165 1.00 0.00 H +HETATM 435 C5 RC3 C 3 -1.022 -2.079 -1.963 1.00 0.00 C +HETATM 436 H5 RC3 C 3 -0.917 -3.119 -2.212 1.00 0.00 H +HETATM 437 C4 RC3 C 3 -0.793 -1.051 -2.871 1.00 0.00 C +HETATM 438 N4 RC3 C 3 -0.334 -1.332 -4.088 1.00 0.00 N +HETATM 439 H41 RC3 C 3 0.170 -0.667 -4.685 1.00 0.00 H +HETATM 440 H42 RC3 C 3 -0.045 -2.318 -4.197 1.00 0.00 H +HETATM 441 N3 RC3 C 3 -0.961 0.208 -2.629 1.00 0.00 N +HETATM 442 C2 RC3 C 3 -1.266 0.583 -1.346 1.00 0.00 C +HETATM 443 O2 RC3 C 3 -1.269 1.792 -1.046 1.00 0.00 O +HETATM 444 C3' RC3 C 3 -3.097 -0.135 3.097 1.00 0.00 C +HETATM 445 H3' RC3 C 3 -3.515 -1.054 3.576 1.00 0.00 H +HETATM 446 C2' RC3 C 3 -3.200 -0.155 1.558 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 -3.497 -1.143 1.176 1.00 0.00 H +HETATM 448 O2' RC3 C 3 -4.041 0.862 1.068 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 -3.646 1.702 1.259 1.00 0.00 H +HETATM 450 O3' RC3 C 3 -3.480 1.098 3.773 1.00 0.00 O +HETATM 451 H3T RC3 C 3 -2.979 1.213 4.538 1.00 0.00 H +TER 452 RC3 C 3 +HETATM 453 H5T RG5 D 1 1.512 -3.877 -5.548 1.00 0.00 H +HETATM 454 O5' RG5 D 1 1.278 -3.728 -4.632 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.501 -3.320 -3.966 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 2.304 -2.628 -3.178 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.098 -2.791 -4.723 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.345 -4.369 -3.220 1.00 0.00 C +HETATM 459 H4' RG5 D 1 4.341 -4.020 -3.107 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.817 -4.684 -1.912 1.00 0.00 O +HETATM 461 C1' RG5 D 1 2.895 -6.114 -1.712 1.00 0.00 C +HETATM 462 H1' RG5 D 1 3.883 -6.409 -1.412 1.00 0.00 H +HETATM 463 N9 RG5 D 1 2.047 -6.661 -0.638 1.00 0.00 N +HETATM 464 C8 RG5 D 1 1.841 -7.997 -0.491 1.00 0.00 C +HETATM 465 H8 RG5 D 1 2.353 -8.728 -1.120 1.00 0.00 H +HETATM 466 N7 RG5 D 1 1.044 -8.357 0.465 1.00 0.00 N +HETATM 467 C5 RG5 D 1 0.716 -7.131 1.035 1.00 0.00 C +HETATM 468 C6 RG5 D 1 -0.027 -6.858 2.231 1.00 0.00 C +HETATM 469 O6 RG5 D 1 -0.441 -7.660 3.064 1.00 0.00 O +HETATM 470 N1 RG5 D 1 -0.072 -5.476 2.503 1.00 0.00 N +HETATM 471 H1 RG5 D 1 -0.435 -5.245 3.456 1.00 0.00 H +HETATM 472 C2 RG5 D 1 0.562 -4.522 1.824 1.00 0.00 C +HETATM 473 N2 RG5 D 1 0.505 -3.289 2.221 1.00 0.00 N +HETATM 474 H21 RG5 D 1 1.164 -2.611 1.933 1.00 0.00 H +HETATM 475 H22 RG5 D 1 0.062 -3.221 3.077 1.00 0.00 H +HETATM 476 N3 RG5 D 1 1.328 -4.675 0.794 1.00 0.00 N +HETATM 477 C4 RG5 D 1 1.363 -6.078 0.414 1.00 0.00 C +HETATM 478 C3' RG5 D 1 3.447 -5.662 -3.984 1.00 0.00 C +HETATM 479 H3' RG5 D 1 3.013 -5.683 -4.947 1.00 0.00 H +HETATM 480 C2' RG5 D 1 2.610 -6.599 -3.132 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 1.528 -6.392 -3.301 1.00 0.00 H +HETATM 482 O2' RG5 D 1 2.814 -7.963 -3.423 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 2.622 -8.071 -4.320 1.00 0.00 H +HETATM 484 O3' RG5 D 1 4.773 -6.119 -4.246 1.00 0.00 O +HETATM 485 P RG D 2 5.453 -5.925 -5.722 1.00 0.00 P +HETATM 486 O1P RG D 2 4.393 -6.212 -6.707 1.00 0.00 O +HETATM 487 O2P RG D 2 6.780 -6.632 -5.813 1.00 0.00 O +HETATM 488 O5' RG D 2 5.635 -4.399 -5.771 1.00 0.00 O +HETATM 489 C5' RG D 2 6.904 -3.858 -5.409 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.697 -4.139 -6.152 1.00 0.00 H +HETATM 491 H5'2 RG D 2 7.139 -4.205 -4.385 1.00 0.00 H +HETATM 492 C4' RG D 2 6.840 -2.299 -5.387 1.00 0.00 C +HETATM 493 H4' RG D 2 6.475 -1.940 -6.344 1.00 0.00 H +HETATM 494 O4' RG D 2 5.963 -1.956 -4.354 1.00 0.00 O +HETATM 495 C1' RG D 2 6.569 -1.247 -3.276 1.00 0.00 C +HETATM 496 H1' RG D 2 5.961 -0.352 -2.917 1.00 0.00 H +HETATM 497 N9 RG D 2 6.776 -2.143 -2.147 1.00 0.00 N +HETATM 498 C8 RG D 2 7.819 -2.970 -1.905 1.00 0.00 C +HETATM 499 H8 RG D 2 8.716 -3.022 -2.501 1.00 0.00 H +HETATM 500 N7 RG D 2 7.605 -3.718 -0.864 1.00 0.00 N +HETATM 501 C5 RG D 2 6.278 -3.446 -0.505 1.00 0.00 C +HETATM 502 C6 RG D 2 5.359 -4.014 0.475 1.00 0.00 C +HETATM 503 O6 RG D 2 5.538 -4.983 1.186 1.00 0.00 O +HETATM 504 N1 RG D 2 4.111 -3.397 0.523 1.00 0.00 N +HETATM 505 H1 RG D 2 3.368 -3.799 1.084 1.00 0.00 H +HETATM 506 C2 RG D 2 3.809 -2.407 -0.269 1.00 0.00 C +HETATM 507 N2 RG D 2 2.568 -2.048 -0.266 1.00 0.00 N +HETATM 508 H21 RG D 2 1.869 -2.817 -0.176 1.00 0.00 H +HETATM 509 H22 RG D 2 2.236 -1.225 -0.754 1.00 0.00 H +HETATM 510 N3 RG D 2 4.599 -1.821 -1.127 1.00 0.00 N +HETATM 511 C4 RG D 2 5.791 -2.406 -1.231 1.00 0.00 C +HETATM 512 C3' RG D 2 8.157 -1.569 -5.101 1.00 0.00 C +HETATM 513 H3' RG D 2 8.893 -2.316 -4.720 1.00 0.00 H +HETATM 514 C2' RG D 2 7.900 -0.665 -3.890 1.00 0.00 C +HETATM 515 H2'1 RG D 2 8.706 -0.840 -3.239 1.00 0.00 H +HETATM 516 O2' RG D 2 7.561 0.669 -4.155 1.00 0.00 O +HETATM 517 HO'2 RG D 2 6.888 0.600 -4.891 1.00 0.00 H +HETATM 518 O3' RG D 2 8.641 -0.881 -6.293 1.00 0.00 O +HETATM 519 P RG3 D 3 9.663 -1.566 -7.396 1.00 0.00 P +HETATM 520 O1P RG3 D 3 9.762 -3.015 -7.134 1.00 0.00 O +HETATM 521 O2P RG3 D 3 10.935 -0.787 -7.640 1.00 0.00 O +HETATM 522 O5' RG3 D 3 8.706 -1.386 -8.636 1.00 0.00 O +HETATM 523 C5' RG3 D 3 7.483 -2.172 -8.803 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.619 -1.672 -8.433 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 7.551 -3.176 -8.344 1.00 0.00 H +HETATM 526 C4' RG3 D 3 7.274 -2.409 -10.311 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.689 -3.335 -10.572 1.00 0.00 H +HETATM 528 O4' RG3 D 3 5.911 -2.580 -10.533 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.313 -1.353 -10.858 1.00 0.00 C +HETATM 530 H1' RG3 D 3 4.748 -1.499 -11.743 1.00 0.00 H +HETATM 531 N9 RG3 D 3 4.382 -0.630 -9.866 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.015 0.702 -9.855 1.00 0.00 C +HETATM 533 H8 RG3 D 3 4.458 1.407 -10.559 1.00 0.00 H +HETATM 534 N7 RG3 D 3 2.957 1.036 -9.191 1.00 0.00 N +HETATM 535 C5 RG3 D 3 2.748 -0.160 -8.444 1.00 0.00 C +HETATM 536 C6 RG3 D 3 1.767 -0.571 -7.468 1.00 0.00 C +HETATM 537 O6 RG3 D 3 0.813 0.120 -7.033 1.00 0.00 O +HETATM 538 N1 RG3 D 3 1.811 -1.862 -7.086 1.00 0.00 N +HETATM 539 H1 RG3 D 3 1.140 -2.274 -6.436 1.00 0.00 H +HETATM 540 C2 RG3 D 3 2.619 -2.761 -7.612 1.00 0.00 C +HETATM 541 N2 RG3 D 3 2.530 -3.951 -7.108 1.00 0.00 N +HETATM 542 H21 RG3 D 3 2.097 -4.081 -6.195 1.00 0.00 H +HETATM 543 H22 RG3 D 3 3.387 -4.497 -7.258 1.00 0.00 H +HETATM 544 N3 RG3 D 3 3.520 -2.584 -8.561 1.00 0.00 N +HETATM 545 C4 RG3 D 3 3.579 -1.215 -8.905 1.00 0.00 C +HETATM 546 C3' RG3 D 3 7.738 -1.342 -11.303 1.00 0.00 C +HETATM 547 H3' RG3 D 3 8.679 -0.917 -10.967 1.00 0.00 H +HETATM 548 C2' RG3 D 3 6.504 -0.345 -11.149 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 6.665 0.348 -10.291 1.00 0.00 H +HETATM 550 O2' RG3 D 3 6.175 0.406 -12.290 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 5.501 1.076 -12.094 1.00 0.00 H +HETATM 552 O3' RG3 D 3 7.861 -1.971 -12.628 1.00 0.00 O +HETATM 553 H3T RG3 D 3 7.797 -1.322 -13.318 1.00 0.00 H +TER 554 RG3 D 3 +HETATM 555 H5T RU5 E 1 8.736 -1.723 3.867 1.00 0.00 H +HETATM 556 O5' RU5 E 1 8.786 -1.398 4.779 1.00 0.00 O +HETATM 557 C5' RU5 E 1 8.263 -0.067 4.726 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 7.538 0.087 3.897 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.114 0.527 4.356 1.00 0.00 H +HETATM 560 C4' RU5 E 1 7.653 0.437 6.022 1.00 0.00 C +HETATM 561 H4' RU5 E 1 7.658 1.522 6.029 1.00 0.00 H +HETATM 562 O4' RU5 E 1 6.242 0.192 6.049 1.00 0.00 O +HETATM 563 C1' RU5 E 1 6.003 -0.844 6.981 1.00 0.00 C +HETATM 564 H1' RU5 E 1 5.532 -0.346 7.868 1.00 0.00 H +HETATM 565 N1 RU5 E 1 5.067 -1.799 6.284 1.00 0.00 N +HETATM 566 C6 RU5 E 1 5.503 -2.602 5.257 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.536 -2.732 4.978 1.00 0.00 H +HETATM 568 C5 RU5 E 1 4.711 -3.363 4.486 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.064 -3.993 3.697 1.00 0.00 H +HETATM 570 C4 RU5 E 1 3.253 -3.452 4.784 1.00 0.00 C +HETATM 571 O4 RU5 E 1 2.453 -4.197 4.240 1.00 0.00 O +HETATM 572 N3 RU5 E 1 2.837 -2.584 5.819 1.00 0.00 N +HETATM 573 H3 RU5 E 1 1.891 -2.592 6.088 1.00 0.00 H +HETATM 574 C2 RU5 E 1 3.693 -1.760 6.590 1.00 0.00 C +HETATM 575 O2 RU5 E 1 3.213 -1.021 7.457 1.00 0.00 O +HETATM 576 C3' RU5 E 1 8.316 -0.116 7.326 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.356 -0.406 7.089 1.00 0.00 H +HETATM 578 C2' RU5 E 1 7.371 -1.370 7.434 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.758 -2.151 6.728 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.412 -2.160 8.655 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 7.726 -3.065 8.463 1.00 0.00 H +HETATM 582 O3' RU5 E 1 8.194 0.714 8.471 1.00 0.00 O +HETATM 583 P RU E 2 9.347 1.810 8.784 1.00 0.00 P +HETATM 584 O1P RU E 2 10.669 1.244 8.585 1.00 0.00 O +HETATM 585 O2P RU E 2 9.101 2.339 10.186 1.00 0.00 O +HETATM 586 O5' RU E 2 8.988 3.024 7.801 1.00 0.00 O +HETATM 587 C5' RU E 2 9.594 3.165 6.503 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.475 2.266 5.864 1.00 0.00 H +HETATM 589 H5'2 RU E 2 10.635 3.480 6.664 1.00 0.00 H +HETATM 590 C4' RU E 2 8.935 4.353 5.777 1.00 0.00 C +HETATM 591 H4' RU E 2 8.712 5.109 6.506 1.00 0.00 H +HETATM 592 O4' RU E 2 7.715 3.911 5.126 1.00 0.00 O +HETATM 593 C1' RU E 2 8.006 3.609 3.762 1.00 0.00 C +HETATM 594 H1' RU E 2 7.928 2.549 3.593 1.00 0.00 H +HETATM 595 N1 RU E 2 7.031 4.220 2.818 1.00 0.00 N +HETATM 596 C6 RU E 2 6.590 3.483 1.757 1.00 0.00 C +HETATM 597 H6 RU E 2 7.032 2.511 1.551 1.00 0.00 H +HETATM 598 C5 RU E 2 5.570 3.910 0.964 1.00 0.00 C +HETATM 599 H5 RU E 2 5.228 3.305 0.075 1.00 0.00 H +HETATM 600 C4 RU E 2 4.874 5.177 1.220 1.00 0.00 C +HETATM 601 O4 RU E 2 3.976 5.643 0.537 1.00 0.00 O +HETATM 602 N3 RU E 2 5.458 5.882 2.240 1.00 0.00 N +HETATM 603 H3 RU E 2 5.125 6.844 2.386 1.00 0.00 H +HETATM 604 C2 RU E 2 6.466 5.483 3.040 1.00 0.00 C +HETATM 605 O2 RU E 2 6.984 6.311 3.773 1.00 0.00 O +HETATM 606 C3' RU E 2 9.733 4.989 4.641 1.00 0.00 C +HETATM 607 H3' RU E 2 9.293 5.917 4.310 1.00 0.00 H +HETATM 608 C2' RU E 2 9.441 4.027 3.488 1.00 0.00 C +HETATM 609 H2'1 RU E 2 9.556 4.655 2.546 1.00 0.00 H +HETATM 610 O2' RU E 2 10.198 2.770 3.322 1.00 0.00 O +HETATM 611 HO'2 RU E 2 10.063 2.225 4.117 1.00 0.00 H +HETATM 612 O3' RU E 2 11.100 5.410 4.926 1.00 0.00 O +HETATM 613 P RU3 E 3 11.974 6.509 4.249 1.00 0.00 P +HETATM 614 O1P RU3 E 3 13.375 6.443 4.730 1.00 0.00 O +HETATM 615 O2P RU3 E 3 11.277 7.808 4.406 1.00 0.00 O +HETATM 616 O5' RU3 E 3 12.017 6.101 2.654 1.00 0.00 O +HETATM 617 C5' RU3 E 3 10.954 6.525 1.753 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 11.113 7.564 1.430 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 9.942 6.568 2.250 1.00 0.00 H +HETATM 620 C4' RU3 E 3 10.882 5.638 0.492 1.00 0.00 C +HETATM 621 H4' RU3 E 3 11.433 4.723 0.817 1.00 0.00 H +HETATM 622 O4' RU3 E 3 9.573 5.143 0.261 1.00 0.00 O +HETATM 623 C1' RU3 E 3 9.359 4.933 -1.139 1.00 0.00 C +HETATM 624 H1' RU3 E 3 9.834 4.058 -1.455 1.00 0.00 H +HETATM 625 N1 RU3 E 3 7.935 4.874 -1.598 1.00 0.00 N +HETATM 626 C6 RU3 E 3 7.456 3.921 -2.451 1.00 0.00 C +HETATM 627 H6 RU3 E 3 8.112 3.073 -2.662 1.00 0.00 H +HETATM 628 C5 RU3 E 3 6.260 3.945 -3.027 1.00 0.00 C +HETATM 629 H5 RU3 E 3 5.974 3.122 -3.660 1.00 0.00 H +HETATM 630 C4 RU3 E 3 5.357 5.023 -2.812 1.00 0.00 C +HETATM 631 O4 RU3 E 3 4.230 5.119 -3.404 1.00 0.00 O +HETATM 632 N3 RU3 E 3 5.808 6.005 -1.979 1.00 0.00 N +HETATM 633 H3 RU3 E 3 5.292 6.857 -1.932 1.00 0.00 H +HETATM 634 C2 RU3 E 3 7.095 6.008 -1.399 1.00 0.00 C +HETATM 635 O2 RU3 E 3 7.394 7.002 -0.731 1.00 0.00 O +HETATM 636 C3' RU3 E 3 11.437 6.177 -0.846 1.00 0.00 C +HETATM 637 H3' RU3 E 3 11.758 7.274 -0.803 1.00 0.00 H +HETATM 638 C2' RU3 E 3 10.213 6.065 -1.787 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 9.698 6.985 -1.572 1.00 0.00 H +HETATM 640 O2' RU3 E 3 10.480 5.948 -3.179 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 11.008 6.693 -3.484 1.00 0.00 H +HETATM 642 O3' RU3 E 3 12.514 5.360 -1.293 1.00 0.00 O +HETATM 643 H3T RU3 E 3 13.356 5.529 -0.909 1.00 0.00 H +TER 644 RU3 E 3 +HETATM 645 H5T RAN F 1 8.606 -14.020 8.861 1.00 0.00 H +HETATM 646 O5' RAN F 1 9.443 -13.701 8.539 1.00 0.00 O +HETATM 647 C5' RAN F 1 9.274 -12.335 8.328 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 8.723 -11.872 9.195 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 8.652 -12.172 7.486 1.00 0.00 H +HETATM 650 C4' RAN F 1 10.535 -11.630 7.968 1.00 0.00 C +HETATM 651 H4' RAN F 1 11.140 -12.279 7.303 1.00 0.00 H +HETATM 652 O4' RAN F 1 10.284 -10.402 7.402 1.00 0.00 O +HETATM 653 C1' RAN F 1 10.726 -9.358 8.253 1.00 0.00 C +HETATM 654 H1' RAN F 1 11.718 -9.026 7.889 1.00 0.00 H +HETATM 655 N9 RAN F 1 9.843 -8.229 8.302 1.00 0.00 N +HETATM 656 C8 RAN F 1 10.045 -7.130 9.068 1.00 0.00 C +HETATM 657 H8 RAN F 1 10.745 -7.074 9.868 1.00 0.00 H +HETATM 658 N7 RAN F 1 9.204 -6.152 8.885 1.00 0.00 N +HETATM 659 C5 RAN F 1 8.415 -6.588 7.785 1.00 0.00 C +HETATM 660 C6 RAN F 1 7.379 -6.075 7.002 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.864 -4.856 7.257 1.00 0.00 N +HETATM 662 H61 RAN F 1 6.150 -4.534 6.635 1.00 0.00 H +HETATM 663 H62 RAN F 1 7.251 -4.266 7.923 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.891 -6.733 5.983 1.00 0.00 N +HETATM 665 C2 RAN F 1 7.383 -7.885 5.687 1.00 0.00 C +HETATM 666 H2 RAN F 1 7.022 -8.438 4.876 1.00 0.00 H +HETATM 667 N3 RAN F 1 8.363 -8.542 6.301 1.00 0.00 N +HETATM 668 C4 RAN F 1 8.810 -7.842 7.393 1.00 0.00 C +HETATM 669 C3' RAN F 1 11.399 -11.365 9.277 1.00 0.00 C +HETATM 670 H3' RAN F 1 11.125 -11.980 9.973 1.00 0.00 H +HETATM 671 C2' RAN F 1 10.851 -9.962 9.666 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 9.838 -10.181 10.049 1.00 0.00 H +HETATM 673 O2' RAN F 1 11.630 -9.284 10.624 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 12.514 -9.077 10.243 1.00 0.00 H +HETATM 675 O3' RAN F 1 12.775 -11.406 8.874 1.00 0.00 O +HETATM 676 H3T RAN F 1 13.143 -10.489 9.082 1.00 0.00 H +TER 677 RAN F 1 +HETATM 678 H5T RCN G 1 6.753 11.550 14.978 1.00 0.00 H +HETATM 679 O5' RCN G 1 7.618 11.650 14.544 1.00 0.00 O +HETATM 680 C5' RCN G 1 7.715 10.768 13.437 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 8.303 11.152 12.590 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 6.698 10.667 13.081 1.00 0.00 H +HETATM 683 C4' RCN G 1 8.254 9.307 13.849 1.00 0.00 C +HETATM 684 H4' RCN G 1 7.754 8.927 14.744 1.00 0.00 H +HETATM 685 O4' RCN G 1 7.938 8.402 12.753 1.00 0.00 O +HETATM 686 C1' RCN G 1 9.063 7.558 12.547 1.00 0.00 C +HETATM 687 H1' RCN G 1 8.696 6.604 12.811 1.00 0.00 H +HETATM 688 N1 RCN G 1 9.440 7.560 11.106 1.00 0.00 N +HETATM 689 C6 RCN G 1 9.366 6.363 10.471 1.00 0.00 C +HETATM 690 H6 RCN G 1 9.037 5.464 10.978 1.00 0.00 H +HETATM 691 C5 RCN G 1 9.567 6.200 9.166 1.00 0.00 C +HETATM 692 H5 RCN G 1 9.403 5.284 8.733 1.00 0.00 H +HETATM 693 C4 RCN G 1 9.942 7.333 8.415 1.00 0.00 C +HETATM 694 N4 RCN G 1 10.217 7.342 7.147 1.00 0.00 N +HETATM 695 H41 RCN G 1 10.480 8.208 6.660 1.00 0.00 H +HETATM 696 H42 RCN G 1 10.069 6.475 6.661 1.00 0.00 H +HETATM 697 N3 RCN G 1 10.174 8.497 9.008 1.00 0.00 N +HETATM 698 C2 RCN G 1 10.023 8.621 10.334 1.00 0.00 C +HETATM 699 O2 RCN G 1 10.387 9.602 10.912 1.00 0.00 O +HETATM 700 C3' RCN G 1 9.770 9.379 13.968 1.00 0.00 C +HETATM 701 H3' RCN G 1 10.134 10.130 13.253 1.00 0.00 H +HETATM 702 C2' RCN G 1 10.176 7.940 13.538 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 11.138 7.909 13.048 1.00 0.00 H +HETATM 704 O2' RCN G 1 10.209 6.966 14.568 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 10.577 6.137 14.114 1.00 0.00 H +HETATM 706 O3' RCN G 1 10.298 9.811 15.260 1.00 0.00 O +HETATM 707 H3T RCN G 1 11.132 10.239 15.171 1.00 0.00 H +TER 708 RCN G 1 +HETATM 709 H5T RGN H 1 9.444 -14.215 -9.789 1.00 0.00 H +HETATM 710 O5' RGN H 1 9.944 -14.075 -8.955 1.00 0.00 O +HETATM 711 C5' RGN H 1 8.938 -13.482 -8.124 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 8.035 -14.059 -8.054 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 8.679 -12.505 -8.524 1.00 0.00 H +HETATM 714 C4' RGN H 1 9.440 -13.360 -6.623 1.00 0.00 C +HETATM 715 H4' RGN H 1 10.320 -12.712 -6.528 1.00 0.00 H +HETATM 716 O4' RGN H 1 8.386 -12.847 -5.840 1.00 0.00 O +HETATM 717 C1' RGN H 1 8.218 -13.561 -4.668 1.00 0.00 C +HETATM 718 H1' RGN H 1 8.795 -13.261 -3.882 1.00 0.00 H +HETATM 719 N9 RGN H 1 6.789 -13.507 -4.224 1.00 0.00 N +HETATM 720 C8 RGN H 1 6.100 -14.536 -3.640 1.00 0.00 C +HETATM 721 H8 RGN H 1 6.406 -15.552 -3.611 1.00 0.00 H +HETATM 722 N7 RGN H 1 4.922 -14.240 -3.094 1.00 0.00 N +HETATM 723 C5 RGN H 1 4.832 -12.837 -3.374 1.00 0.00 C +HETATM 724 C6 RGN H 1 3.812 -11.824 -3.137 1.00 0.00 C +HETATM 725 O6 RGN H 1 2.643 -11.922 -2.782 1.00 0.00 O +HETATM 726 N1 RGN H 1 4.239 -10.550 -3.433 1.00 0.00 N +HETATM 727 H1 RGN H 1 3.587 -9.764 -3.258 1.00 0.00 H +HETATM 728 C2 RGN H 1 5.371 -10.188 -4.002 1.00 0.00 C +HETATM 729 N2 RGN H 1 5.451 -8.966 -4.372 1.00 0.00 N +HETATM 730 H21 RGN H 1 4.751 -8.306 -4.029 1.00 0.00 H +HETATM 731 H22 RGN H 1 6.193 -8.613 -4.991 1.00 0.00 H +HETATM 732 N3 RGN H 1 6.282 -11.094 -4.396 1.00 0.00 N +HETATM 733 C4 RGN H 1 6.033 -12.398 -3.971 1.00 0.00 C +HETATM 734 C3' RGN H 1 9.825 -14.773 -5.984 1.00 0.00 C +HETATM 735 H3' RGN H 1 9.897 -15.515 -6.745 1.00 0.00 H +HETATM 736 C2' RGN H 1 8.538 -14.977 -5.169 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 7.824 -15.261 -5.900 1.00 0.00 H +HETATM 738 O2' RGN H 1 8.562 -16.010 -4.158 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 7.707 -16.117 -3.821 1.00 0.00 H +HETATM 740 O3' RGN H 1 11.008 -14.714 -5.222 1.00 0.00 O +HETATM 741 H3T RGN H 1 11.587 -14.035 -5.573 1.00 0.00 H +TER 742 RGN H 1 +HETATM 743 H5T RUN I 1 15.293 5.824 -10.606 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.419 5.962 -9.649 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.610 5.045 -8.932 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 14.520 4.008 -9.387 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.584 5.398 -8.911 1.00 0.00 H +HETATM 748 C4' RUN I 1 15.139 4.885 -7.458 1.00 0.00 C +HETATM 749 H4' RUN I 1 15.705 5.789 -7.237 1.00 0.00 H +HETATM 750 O4' RUN I 1 13.996 4.984 -6.598 1.00 0.00 O +HETATM 751 C1' RUN I 1 14.175 4.136 -5.459 1.00 0.00 C +HETATM 752 H1' RUN I 1 14.187 4.867 -4.657 1.00 0.00 H +HETATM 753 N1 RUN I 1 13.098 3.134 -5.164 1.00 0.00 N +HETATM 754 C6 RUN I 1 12.506 3.177 -3.922 1.00 0.00 C +HETATM 755 H6 RUN I 1 12.606 4.038 -3.287 1.00 0.00 H +HETATM 756 C5 RUN I 1 11.770 2.096 -3.489 1.00 0.00 C +HETATM 757 H5 RUN I 1 11.193 2.137 -2.536 1.00 0.00 H +HETATM 758 C4 RUN I 1 11.585 0.955 -4.354 1.00 0.00 C +HETATM 759 O4 RUN I 1 11.096 -0.086 -4.057 1.00 0.00 O +HETATM 760 N3 RUN I 1 12.122 1.049 -5.590 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.784 0.423 -6.294 1.00 0.00 H +HETATM 762 C2 RUN I 1 12.831 2.120 -6.061 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.200 2.073 -7.241 1.00 0.00 O +HETATM 764 C3' RUN I 1 15.963 3.629 -7.173 1.00 0.00 C +HETATM 765 H3' RUN I 1 15.446 2.805 -7.631 1.00 0.00 H +HETATM 766 C2' RUN I 1 15.631 3.591 -5.643 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 15.652 2.573 -5.255 1.00 0.00 H +HETATM 768 O2' RUN I 1 16.447 4.442 -4.834 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 16.266 5.351 -5.120 1.00 0.00 H +HETATM 770 O3' RUN I 1 17.322 3.617 -7.630 1.00 0.00 O +HETATM 771 H3T RUN I 1 17.910 4.175 -7.162 1.00 0.00 H +TER 772 RUN I 1 +ENDMDL +MODEL 3 +HETATM 1 H5T RA5 A 1 -9.686 -14.415 1.337 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -9.844 -13.846 2.108 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -10.276 -12.586 1.632 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -11.187 -12.795 0.965 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -9.456 -12.063 1.078 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -10.542 -11.759 2.899 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -10.783 -12.515 3.679 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -9.390 -10.974 3.232 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -9.729 -9.984 4.205 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -9.448 -10.369 5.173 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -9.094 -8.609 4.096 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -9.240 -7.621 3.140 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -9.795 -7.693 2.260 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -8.589 -6.533 3.416 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.014 -6.854 4.685 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.157 -6.158 5.559 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.581 -4.984 5.347 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.843 -4.806 6.001 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.679 -4.431 4.487 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.852 -6.704 6.705 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -7.218 -7.945 6.923 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -6.755 -8.357 7.820 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -7.980 -8.755 6.161 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -8.376 -8.087 5.074 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -11.620 -10.667 2.880 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -11.434 -10.011 2.014 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -11.240 -10.001 4.213 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -11.577 -8.972 4.212 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -11.694 -10.684 5.361 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -11.048 -11.455 5.441 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -12.986 -11.055 2.994 1.00 0.00 O +HETATM 32 P RA A 2 -13.985 -11.007 1.686 1.00 0.00 P +HETATM 33 O1P RA A 2 -15.083 -11.949 2.030 1.00 0.00 O +HETATM 34 O2P RA A 2 -13.217 -11.196 0.466 1.00 0.00 O +HETATM 35 O5' RA A 2 -14.617 -9.492 1.763 1.00 0.00 O +HETATM 36 C5' RA A 2 -14.034 -8.276 1.177 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -13.120 -7.950 1.682 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -13.779 -8.423 0.148 1.00 0.00 H +HETATM 39 C4' RA A 2 -15.046 -7.127 1.217 1.00 0.00 C +HETATM 40 H4' RA A 2 -16.049 -7.581 1.048 1.00 0.00 H +HETATM 41 O4' RA A 2 -15.064 -6.395 2.461 1.00 0.00 O +HETATM 42 C1' RA A 2 -15.652 -5.124 2.235 1.00 0.00 C +HETATM 43 H1' RA A 2 -16.522 -5.059 2.947 1.00 0.00 H +HETATM 44 N9 RA A 2 -14.777 -3.984 2.651 1.00 0.00 N +HETATM 45 C8 RA A 2 -13.412 -3.823 2.596 1.00 0.00 C +HETATM 46 H8 RA A 2 -12.780 -4.647 2.205 1.00 0.00 H +HETATM 47 N7 RA A 2 -13.015 -2.637 3.038 1.00 0.00 N +HETATM 48 C5 RA A 2 -14.228 -1.978 3.313 1.00 0.00 C +HETATM 49 C6 RA A 2 -14.587 -0.773 3.874 1.00 0.00 C +HETATM 50 N6 RA A 2 -13.758 0.171 4.055 1.00 0.00 N +HETATM 51 H61 RA A 2 -14.014 1.102 4.377 1.00 0.00 H +HETATM 52 H62 RA A 2 -12.891 0.082 3.584 1.00 0.00 H +HETATM 53 N1 RA A 2 -15.802 -0.462 4.212 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.713 -1.343 3.993 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.699 -1.107 4.416 1.00 0.00 H +HETATM 56 N3 RA A 2 -16.608 -2.583 3.475 1.00 0.00 N +HETATM 57 C4 RA A 2 -15.281 -2.802 3.086 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.093 -6.125 0.065 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.109 -5.680 0.037 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.144 -5.118 0.779 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -15.992 -4.130 0.300 1.00 0.00 H +HETATM 62 O2' RA A 2 -17.572 -5.613 0.864 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -18.088 -5.094 1.468 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.601 -6.745 -1.132 1.00 0.00 O +HETATM 65 P RA A 3 -15.665 -5.966 -2.537 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.582 -4.789 -2.469 1.00 0.00 O +HETATM 67 O2P RA A 3 -16.002 -7.024 -3.576 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.128 -5.363 -2.819 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.740 -4.017 -2.736 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.455 -3.461 -2.206 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.499 -3.508 -3.658 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.523 -3.968 -1.799 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.628 -4.756 -1.033 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.173 -4.068 -2.370 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.275 -3.617 -1.348 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.718 -4.471 -0.852 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.176 -2.774 -1.946 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.250 -1.442 -2.423 1.00 0.00 C +HETATM 79 H8 RA A 3 -10.197 -0.894 -2.429 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.075 -0.878 -2.594 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.192 -1.946 -2.363 1.00 0.00 C +HETATM 82 C6 RA A 3 -5.758 -2.084 -2.347 1.00 0.00 C +HETATM 83 N6 RA A 3 -4.855 -1.182 -2.704 1.00 0.00 N +HETATM 84 H61 RA A 3 -5.216 -0.241 -2.904 1.00 0.00 H +HETATM 85 H62 RA A 3 -3.889 -1.425 -2.653 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.202 -3.270 -2.035 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.001 -4.229 -1.656 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.536 -5.156 -1.244 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.308 -4.318 -1.675 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.842 -3.081 -1.951 1.00 0.00 C +HETATM 91 C3' RA A 3 -12.406 -2.635 -0.948 1.00 0.00 C +HETATM 92 H3' RA A 3 -12.196 -1.831 -1.625 1.00 0.00 H +HETATM 93 C2' RA A 3 -11.069 -2.835 -0.272 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -10.678 -1.856 -0.007 1.00 0.00 H +HETATM 95 O2' RA A 3 -11.067 -3.796 0.749 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.140 -3.932 0.878 1.00 0.00 H +HETATM 97 O3' RA A 3 -13.478 -2.230 -0.126 1.00 0.00 O +HETATM 98 P RC A 4 -13.943 -0.740 -0.162 1.00 0.00 P +HETATM 99 O1P RC A 4 -15.166 -0.705 0.614 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.069 -0.374 -1.592 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.877 0.250 0.543 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.167 1.526 1.127 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.851 1.412 1.943 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.511 2.104 0.235 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.879 2.158 1.771 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.103 2.129 1.039 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.439 1.316 2.926 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.113 2.124 4.063 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.460 1.600 4.908 1.00 0.00 H +HETATM 110 N1 RC A 4 -9.662 2.355 4.100 1.00 0.00 N +HETATM 111 C6 RC A 4 -8.772 1.949 3.142 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.235 1.559 2.236 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.423 1.943 3.340 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.750 1.605 2.551 1.00 0.00 H +HETATM 115 C4 RC A 4 -7.022 2.426 4.620 1.00 0.00 C +HETATM 116 N4 RC A 4 -5.827 2.391 5.070 1.00 0.00 N +HETATM 117 H41 RC A 4 -5.747 2.686 5.984 1.00 0.00 H +HETATM 118 H42 RC A 4 -5.090 1.949 4.506 1.00 0.00 H +HETATM 119 N3 RC A 4 -7.840 2.896 5.510 1.00 0.00 N +HETATM 120 C2 RC A 4 -9.176 2.886 5.295 1.00 0.00 C +HETATM 121 O2 RC A 4 -9.998 3.295 6.191 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.054 3.609 2.349 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.129 4.211 2.160 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.058 3.308 3.856 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -11.726 4.287 4.389 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.368 2.923 4.307 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.743 2.286 3.712 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.164 4.329 1.849 1.00 0.00 O +HETATM 129 P RG A 5 -13.358 5.899 1.882 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.847 6.365 3.232 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.207 6.259 0.739 1.00 0.00 O +HETATM 132 O5' RG A 5 -11.845 6.406 1.614 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.008 6.952 2.685 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.784 6.127 3.384 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -11.501 7.778 3.216 1.00 0.00 H +HETATM 136 C4' RG A 5 -9.696 7.633 2.147 1.00 0.00 C +HETATM 137 H4' RG A 5 -9.853 7.867 1.060 1.00 0.00 H +HETATM 138 O4' RG A 5 -8.586 6.767 2.314 1.00 0.00 O +HETATM 139 C1' RG A 5 -7.956 7.081 3.600 1.00 0.00 C +HETATM 140 H1' RG A 5 -8.640 6.660 4.298 1.00 0.00 H +HETATM 141 N9 RG A 5 -6.554 6.649 3.817 1.00 0.00 N +HETATM 142 C8 RG A 5 -5.735 7.075 4.839 1.00 0.00 C +HETATM 143 H8 RG A 5 -6.142 7.667 5.600 1.00 0.00 H +HETATM 144 N7 RG A 5 -4.541 6.508 4.907 1.00 0.00 N +HETATM 145 C5 RG A 5 -4.625 5.503 3.930 1.00 0.00 C +HETATM 146 C6 RG A 5 -3.643 4.524 3.560 1.00 0.00 C +HETATM 147 O6 RG A 5 -2.560 4.265 4.056 1.00 0.00 O +HETATM 148 N1 RG A 5 -4.031 3.717 2.553 1.00 0.00 N +HETATM 149 H1 RG A 5 -3.474 2.850 2.510 1.00 0.00 H +HETATM 150 C2 RG A 5 -5.209 3.878 1.821 1.00 0.00 C +HETATM 151 N2 RG A 5 -5.543 3.085 0.825 1.00 0.00 N +HETATM 152 H21 RG A 5 -4.933 2.296 0.631 1.00 0.00 H +HETATM 153 H22 RG A 5 -6.439 3.213 0.435 1.00 0.00 H +HETATM 154 N3 RG A 5 -6.073 4.853 2.115 1.00 0.00 N +HETATM 155 C4 RG A 5 -5.817 5.635 3.217 1.00 0.00 C +HETATM 156 C3' RG A 5 -9.138 8.951 2.762 1.00 0.00 C +HETATM 157 H3' RG A 5 -8.393 9.217 2.045 1.00 0.00 H +HETATM 158 C2' RG A 5 -8.195 8.526 3.943 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -7.276 9.056 3.834 1.00 0.00 H +HETATM 160 O2' RG A 5 -8.784 8.641 5.241 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -8.111 8.898 5.803 1.00 0.00 H +HETATM 162 O3' RG A 5 -10.064 10.045 2.954 1.00 0.00 O +HETATM 163 P RU A 6 -9.929 11.551 2.413 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.254 12.191 2.491 1.00 0.00 O +HETATM 165 O2P RU A 6 -9.282 11.514 1.114 1.00 0.00 O +HETATM 166 O5' RU A 6 -8.982 12.396 3.469 1.00 0.00 O +HETATM 167 C5' RU A 6 -7.754 12.021 4.012 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -7.846 11.012 4.413 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -7.559 12.605 4.879 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.587 12.020 3.010 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.907 11.915 1.997 1.00 0.00 H +HETATM 172 O4' RU A 6 -5.794 10.853 3.267 1.00 0.00 O +HETATM 173 C1' RU A 6 -4.850 11.190 4.272 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.369 11.035 5.240 1.00 0.00 H +HETATM 175 N1 RU A 6 -3.603 10.349 4.297 1.00 0.00 N +HETATM 176 C6 RU A 6 -2.876 10.264 3.126 1.00 0.00 C +HETATM 177 H6 RU A 6 -3.205 10.949 2.348 1.00 0.00 H +HETATM 178 C5 RU A 6 -1.738 9.516 3.114 1.00 0.00 C +HETATM 179 H5 RU A 6 -1.045 9.494 2.312 1.00 0.00 H +HETATM 180 C4 RU A 6 -1.227 8.910 4.303 1.00 0.00 C +HETATM 181 O4 RU A 6 -0.102 8.430 4.482 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.102 8.902 5.368 1.00 0.00 N +HETATM 183 H3 RU A 6 -1.921 8.356 6.150 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.270 9.610 5.461 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.889 9.731 6.520 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.598 13.238 3.058 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.032 13.125 2.172 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.710 12.782 4.265 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.680 13.066 3.996 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.114 13.195 5.585 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -6.049 13.061 5.704 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.113 14.578 3.135 1.00 0.00 O +HETATM 193 P RA A 7 -5.207 15.935 2.835 1.00 0.00 P +HETATM 194 O1P RA A 7 -4.605 16.448 4.091 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.036 16.919 2.151 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.088 15.522 1.714 1.00 0.00 O +HETATM 197 C5' RA A 7 -2.695 15.150 2.101 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -2.766 14.497 2.957 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -2.198 16.095 2.347 1.00 0.00 H +HETATM 200 C4' RA A 7 -1.938 14.295 1.055 1.00 0.00 C +HETATM 201 H4' RA A 7 -0.968 14.291 1.520 1.00 0.00 H +HETATM 202 O4' RA A 7 -2.318 12.925 1.085 1.00 0.00 O +HETATM 203 C1' RA A 7 -1.847 12.301 -0.147 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.724 12.345 -0.149 1.00 0.00 H +HETATM 205 N9 RA A 7 -2.256 10.924 -0.415 1.00 0.00 N +HETATM 206 C8 RA A 7 -1.411 9.893 -0.649 1.00 0.00 C +HETATM 207 H8 RA A 7 -0.305 10.100 -0.748 1.00 0.00 H +HETATM 208 N7 RA A 7 -1.907 8.718 -0.862 1.00 0.00 N +HETATM 209 C5 RA A 7 -3.235 8.984 -0.526 1.00 0.00 C +HETATM 210 C6 RA A 7 -4.368 8.181 -0.316 1.00 0.00 C +HETATM 211 N6 RA A 7 -4.508 6.882 -0.550 1.00 0.00 N +HETATM 212 H61 RA A 7 -5.395 6.420 -0.370 1.00 0.00 H +HETATM 213 H62 RA A 7 -3.705 6.267 -0.621 1.00 0.00 H +HETATM 214 N1 RA A 7 -5.573 8.747 -0.143 1.00 0.00 N +HETATM 215 C2 RA A 7 -5.631 10.080 0.073 1.00 0.00 C +HETATM 216 H2 RA A 7 -6.585 10.509 0.288 1.00 0.00 H +HETATM 217 N3 RA A 7 -4.624 10.947 -0.072 1.00 0.00 N +HETATM 218 C4 RA A 7 -3.474 10.344 -0.395 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.872 14.649 -0.431 1.00 0.00 C +HETATM 220 H3' RA A 7 -2.626 15.439 -0.624 1.00 0.00 H +HETATM 221 C2' RA A 7 -2.140 13.335 -1.194 1.00 0.00 C +HETATM 222 H2'1 RA A 7 -3.176 13.278 -1.528 1.00 0.00 H +HETATM 223 O2' RA A 7 -1.314 13.142 -2.343 1.00 0.00 O +HETATM 224 HO'2 RA A 7 -1.484 12.299 -2.753 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.485 15.106 -0.601 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.036 16.490 -1.325 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.914 17.163 -0.435 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.255 17.188 -1.785 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.790 16.021 -2.640 1.00 0.00 O +HETATM 230 C5' RA3 A 8 1.638 14.884 -2.577 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 1.061 13.966 -2.796 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 2.091 14.769 -1.575 1.00 0.00 H +HETATM 233 C4' RA3 A 8 2.774 14.992 -3.580 1.00 0.00 C +HETATM 234 H4' RA3 A 8 3.237 15.970 -3.408 1.00 0.00 H +HETATM 235 O4' RA3 A 8 3.732 13.936 -3.349 1.00 0.00 O +HETATM 236 C1' RA3 A 8 3.341 12.883 -4.193 1.00 0.00 C +HETATM 237 H1' RA3 A 8 4.271 12.511 -4.622 1.00 0.00 H +HETATM 238 N9 RA3 A 8 2.805 11.679 -3.497 1.00 0.00 N +HETATM 239 C8 RA3 A 8 1.486 11.274 -3.337 1.00 0.00 C +HETATM 240 H8 RA3 A 8 0.592 11.865 -3.486 1.00 0.00 H +HETATM 241 N7 RA3 A 8 1.415 10.156 -2.682 1.00 0.00 N +HETATM 242 C5 RA3 A 8 2.728 9.780 -2.475 1.00 0.00 C +HETATM 243 C6 RA3 A 8 3.275 8.814 -1.587 1.00 0.00 C +HETATM 244 N6 RA3 A 8 2.556 7.907 -0.984 1.00 0.00 N +HETATM 245 H61 RA3 A 8 3.024 7.107 -0.592 1.00 0.00 H +HETATM 246 H62 RA3 A 8 1.589 7.789 -1.224 1.00 0.00 H +HETATM 247 N1 RA3 A 8 4.574 8.810 -1.456 1.00 0.00 N +HETATM 248 C2 RA3 A 8 5.345 9.711 -2.038 1.00 0.00 C +HETATM 249 H2 RA3 A 8 6.439 9.512 -1.995 1.00 0.00 H +HETATM 250 N3 RA3 A 8 4.964 10.675 -2.872 1.00 0.00 N +HETATM 251 C4 RA3 A 8 3.628 10.636 -3.041 1.00 0.00 C +HETATM 252 C3' RA3 A 8 2.243 14.929 -5.067 1.00 0.00 C +HETATM 253 H3' RA3 A 8 1.171 15.138 -5.042 1.00 0.00 H +HETATM 254 C2' RA3 A 8 2.538 13.377 -5.383 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 1.597 12.759 -5.489 1.00 0.00 H +HETATM 256 O2' RA3 A 8 3.335 13.257 -6.578 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 2.900 12.762 -7.212 1.00 0.00 H +HETATM 258 O3' RA3 A 8 2.826 15.920 -5.860 1.00 0.00 O +HETATM 259 H3T RA3 A 8 3.644 16.164 -5.430 1.00 0.00 H +TER 260 RA3 A 8 +HETATM 261 H5T RA5 B 1 -1.315 -9.974 -14.183 1.00 0.00 H +HETATM 262 O5' RA5 B 1 -1.366 -9.409 -14.965 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -1.763 -8.146 -14.416 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 -2.119 -7.465 -15.231 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -0.873 -7.732 -13.979 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -2.905 -8.343 -13.392 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -3.438 -9.277 -13.614 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -2.444 -8.456 -12.027 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -3.442 -7.850 -11.255 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.743 -8.527 -10.434 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.823 -6.632 -10.626 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.064 -5.304 -10.788 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -3.463 -4.875 -11.675 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -2.595 -4.564 -9.870 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.045 -5.441 -8.961 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.505 -5.360 -7.676 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.432 -4.354 -6.830 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -1.005 -4.618 -5.965 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -1.741 -3.459 -7.042 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -1.019 -6.459 -7.117 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -1.135 -7.614 -7.739 1.00 0.00 C +HETATM 282 H2 RA5 B 1 -0.617 -8.394 -7.249 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.677 -7.862 -8.910 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.163 -6.709 -9.437 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -3.931 -7.217 -13.429 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -3.396 -6.271 -13.291 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -4.621 -7.567 -12.123 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -5.185 -6.710 -11.856 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -5.405 -8.746 -12.173 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -5.865 -8.814 -11.355 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -4.782 -7.280 -14.594 1.00 0.00 O +HETATM 292 P RA B 2 -4.933 -6.119 -15.722 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.840 -6.586 -16.823 1.00 0.00 O +HETATM 294 O2P RA B 2 -3.563 -5.826 -16.223 1.00 0.00 O +HETATM 295 O5' RA B 2 -5.559 -4.802 -15.025 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.939 -3.477 -15.119 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -5.077 -3.218 -16.211 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -3.874 -3.578 -14.732 1.00 0.00 H +HETATM 299 C4' RA B 2 -5.613 -2.473 -14.126 1.00 0.00 C +HETATM 300 H4' RA B 2 -6.656 -2.626 -14.209 1.00 0.00 H +HETATM 301 O4' RA B 2 -5.231 -2.725 -12.800 1.00 0.00 O +HETATM 302 C1' RA B 2 -5.574 -1.554 -12.009 1.00 0.00 C +HETATM 303 H1' RA B 2 -6.451 -1.775 -11.400 1.00 0.00 H +HETATM 304 N9 RA B 2 -4.305 -1.385 -11.217 1.00 0.00 N +HETATM 305 C8 RA B 2 -3.091 -0.810 -11.553 1.00 0.00 C +HETATM 306 H8 RA B 2 -2.891 -0.504 -12.592 1.00 0.00 H +HETATM 307 N7 RA B 2 -2.213 -0.767 -10.611 1.00 0.00 N +HETATM 308 C5 RA B 2 -2.905 -1.303 -9.511 1.00 0.00 C +HETATM 309 C6 RA B 2 -2.629 -1.489 -8.120 1.00 0.00 C +HETATM 310 N6 RA B 2 -1.521 -1.167 -7.468 1.00 0.00 N +HETATM 311 H61 RA B 2 -1.573 -1.236 -6.463 1.00 0.00 H +HETATM 312 H62 RA B 2 -0.744 -0.741 -8.003 1.00 0.00 H +HETATM 313 N1 RA B 2 -3.655 -1.987 -7.376 1.00 0.00 N +HETATM 314 C2 RA B 2 -4.759 -2.365 -7.894 1.00 0.00 C +HETATM 315 H2 RA B 2 -5.484 -2.712 -7.137 1.00 0.00 H +HETATM 316 N3 RA B 2 -5.124 -2.192 -9.135 1.00 0.00 N +HETATM 317 C4 RA B 2 -4.149 -1.722 -9.947 1.00 0.00 C +HETATM 318 C3' RA B 2 -5.316 -0.991 -14.342 1.00 0.00 C +HETATM 319 H3' RA B 2 -4.188 -0.850 -14.408 1.00 0.00 H +HETATM 320 C2' RA B 2 -5.890 -0.402 -12.998 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -5.408 0.494 -12.663 1.00 0.00 H +HETATM 322 O2' RA B 2 -7.334 -0.318 -12.997 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -7.705 -0.324 -12.080 1.00 0.00 H +HETATM 324 O3' RA B 2 -5.866 -0.425 -15.538 1.00 0.00 O +HETATM 325 P RA3 B 3 -5.083 0.811 -16.239 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -5.921 1.284 -17.342 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -3.703 0.371 -16.623 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -4.972 2.022 -15.181 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.920 2.160 -14.261 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -2.966 2.411 -14.736 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.548 1.198 -13.866 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -4.214 3.133 -13.086 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -5.195 3.626 -13.315 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -4.292 2.602 -11.750 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -4.045 3.631 -10.813 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -4.940 3.937 -10.315 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -3.155 3.050 -9.783 1.00 0.00 N +HETATM 338 C8 RA3 B 3 -1.955 2.396 -9.916 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -1.560 2.216 -10.890 1.00 0.00 H +HETATM 340 N7 RA3 B 3 -1.416 1.993 -8.805 1.00 0.00 N +HETATM 341 C5 RA3 B 3 -2.362 2.403 -7.860 1.00 0.00 C +HETATM 342 C6 RA3 B 3 -2.532 2.259 -6.390 1.00 0.00 C +HETATM 343 N6 RA3 B 3 -1.634 1.841 -5.515 1.00 0.00 N +HETATM 344 H61 RA3 B 3 -1.862 1.866 -4.547 1.00 0.00 H +HETATM 345 H62 RA3 B 3 -0.740 1.536 -5.848 1.00 0.00 H +HETATM 346 N1 RA3 B 3 -3.655 2.741 -5.782 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -4.645 3.222 -6.544 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -5.484 3.593 -5.985 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -4.664 3.409 -7.861 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -3.450 2.999 -8.423 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.020 4.113 -12.989 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -2.172 3.489 -12.762 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.455 4.798 -11.650 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.677 5.256 -11.095 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -4.505 5.744 -11.835 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -4.386 6.458 -11.239 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -2.871 4.914 -14.152 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -2.581 4.342 -14.836 1.00 0.00 H +TER 359 RA3 B 3 +HETATM 360 H5T RC5 C 1 -4.760 -8.314 14.224 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.980 -8.472 13.341 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -4.319 -7.558 12.427 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -4.699 -6.552 12.564 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -4.513 -7.911 11.385 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.824 -7.628 12.556 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.648 -7.979 13.577 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.073 -8.470 11.614 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.718 -8.017 11.511 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.079 -8.845 11.752 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.417 -7.755 10.040 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.168 -6.437 9.544 1.00 0.00 C +HETATM 372 H6 RC5 C 1 0.009 -5.534 10.156 1.00 0.00 H +HETATM 373 C5 RC5 C 1 -0.045 -6.228 8.213 1.00 0.00 C +HETATM 374 H5 RC5 C 1 0.125 -5.226 7.853 1.00 0.00 H +HETATM 375 C4 RC5 C 1 -0.147 -7.287 7.279 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.015 -7.036 6.006 1.00 0.00 N +HETATM 377 H41 RC5 C 1 -0.205 -7.747 5.353 1.00 0.00 H +HETATM 378 H42 RC5 C 1 0.046 -6.069 5.717 1.00 0.00 H +HETATM 379 N3 RC5 C 1 -0.279 -8.537 7.709 1.00 0.00 N +HETATM 380 C2 RC5 C 1 -0.357 -8.762 9.072 1.00 0.00 C +HETATM 381 O2 RC5 C 1 -0.342 -9.938 9.442 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -2.020 -6.317 12.356 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -2.116 -5.984 11.331 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.587 -6.873 12.503 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.072 -6.058 12.160 1.00 0.00 H +HETATM 386 O2' RC5 C 1 -0.117 -7.344 13.819 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 -0.266 -6.563 14.382 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -2.379 -5.286 13.192 1.00 0.00 O +HETATM 389 P RC C 2 -1.977 -3.779 13.045 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.493 -3.775 12.936 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.624 -3.061 14.160 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.722 -3.324 11.627 1.00 0.00 O +HETATM 393 C5' RC C 2 -2.028 -2.960 10.442 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -1.398 -3.783 10.176 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -1.457 -2.027 10.522 1.00 0.00 H +HETATM 396 C4' RC C 2 -3.050 -2.614 9.312 1.00 0.00 C +HETATM 397 H4' RC C 2 -3.816 -3.421 9.304 1.00 0.00 H +HETATM 398 O4' RC C 2 -3.710 -1.370 9.604 1.00 0.00 O +HETATM 399 C1' RC C 2 -4.251 -0.911 8.344 1.00 0.00 C +HETATM 400 H1' RC C 2 -5.340 -0.819 8.365 1.00 0.00 H +HETATM 401 N1 RC C 2 -3.692 0.471 8.085 1.00 0.00 N +HETATM 402 C6 RC C 2 -2.737 0.786 7.178 1.00 0.00 C +HETATM 403 H6 RC C 2 -2.135 0.020 6.696 1.00 0.00 H +HETATM 404 C5 RC C 2 -2.548 2.092 6.822 1.00 0.00 C +HETATM 405 H5 RC C 2 -1.931 2.293 6.006 1.00 0.00 H +HETATM 406 C4 RC C 2 -3.387 3.050 7.459 1.00 0.00 C +HETATM 407 N4 RC C 2 -3.467 4.303 6.967 1.00 0.00 N +HETATM 408 H41 RC C 2 -4.303 4.776 7.155 1.00 0.00 H +HETATM 409 H42 RC C 2 -2.919 4.441 6.126 1.00 0.00 H +HETATM 410 N3 RC C 2 -4.277 2.811 8.412 1.00 0.00 N +HETATM 411 C2 RC C 2 -4.452 1.488 8.697 1.00 0.00 C +HETATM 412 O2 RC C 2 -5.195 1.240 9.623 1.00 0.00 O +HETATM 413 C3' RC C 2 -2.572 -2.355 7.867 1.00 0.00 C +HETATM 414 H3' RC C 2 -1.884 -1.519 7.954 1.00 0.00 H +HETATM 415 C2' RC C 2 -3.890 -1.882 7.240 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -3.610 -1.443 6.282 1.00 0.00 H +HETATM 417 O2' RC C 2 -4.964 -2.758 6.970 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -5.105 -3.353 7.736 1.00 0.00 H +HETATM 419 O3' RC C 2 -2.031 -3.468 7.109 1.00 0.00 O +HETATM 420 P RC3 C 3 -0.910 -3.086 5.918 1.00 0.00 P +HETATM 421 O1P RC3 C 3 -0.691 -4.310 5.163 1.00 0.00 O +HETATM 422 O2P RC3 C 3 0.145 -2.390 6.641 1.00 0.00 O +HETATM 423 O5' RC3 C 3 -1.500 -2.007 4.884 1.00 0.00 O +HETATM 424 C5' RC3 C 3 -0.717 -0.896 4.444 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 0.158 -1.340 4.052 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 -0.371 -0.255 5.271 1.00 0.00 H +HETATM 427 C4' RC3 C 3 -1.379 -0.025 3.346 1.00 0.00 C +HETATM 428 H4' RC3 C 3 -1.219 0.952 3.685 1.00 0.00 H +HETATM 429 O4' RC3 C 3 -0.860 -0.064 2.064 1.00 0.00 O +HETATM 430 C1' RC3 C 3 -1.852 0.332 1.078 1.00 0.00 C +HETATM 431 H1' RC3 C 3 -1.917 1.438 1.007 1.00 0.00 H +HETATM 432 N1 RC3 C 3 -1.458 -0.169 -0.267 1.00 0.00 N +HETATM 433 C6 RC3 C 3 -1.249 -1.482 -0.488 1.00 0.00 C +HETATM 434 H6 RC3 C 3 -1.512 -2.200 0.294 1.00 0.00 H +HETATM 435 C5 RC3 C 3 -0.817 -1.918 -1.663 1.00 0.00 C +HETATM 436 H5 RC3 C 3 -0.694 -3.003 -1.776 1.00 0.00 H +HETATM 437 C4 RC3 C 3 -0.624 -0.978 -2.726 1.00 0.00 C +HETATM 438 N4 RC3 C 3 -0.249 -1.345 -3.904 1.00 0.00 N +HETATM 439 H41 RC3 C 3 0.070 -0.535 -4.437 1.00 0.00 H +HETATM 440 H42 RC3 C 3 0.026 -2.299 -4.169 1.00 0.00 H +HETATM 441 N3 RC3 C 3 -0.873 0.312 -2.548 1.00 0.00 N +HETATM 442 C2 RC3 C 3 -1.344 0.727 -1.330 1.00 0.00 C +HETATM 443 O2 RC3 C 3 -1.518 1.902 -1.116 1.00 0.00 O +HETATM 444 C3' RC3 C 3 -2.937 -0.140 3.108 1.00 0.00 C +HETATM 445 H3' RC3 C 3 -3.315 -1.071 3.585 1.00 0.00 H +HETATM 446 C2' RC3 C 3 -3.191 -0.168 1.587 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 -3.397 -1.231 1.323 1.00 0.00 H +HETATM 448 O2' RC3 C 3 -4.137 0.686 0.998 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 -4.022 1.553 1.369 1.00 0.00 H +HETATM 450 O3' RC3 C 3 -3.541 0.940 3.765 1.00 0.00 O +HETATM 451 H3T RC3 C 3 -3.920 0.585 4.526 1.00 0.00 H +TER 452 RC3 C 3 +HETATM 453 H5T RG5 D 1 1.413 -4.439 -5.028 1.00 0.00 H +HETATM 454 O5' RG5 D 1 1.374 -3.531 -4.751 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.633 -3.156 -4.094 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 2.493 -2.298 -3.450 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.372 -2.856 -4.763 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.303 -4.259 -3.339 1.00 0.00 C +HETATM 459 H4' RG5 D 1 4.337 -3.910 -3.121 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.648 -4.497 -2.058 1.00 0.00 O +HETATM 461 C1' RG5 D 1 2.812 -5.890 -1.804 1.00 0.00 C +HETATM 462 H1' RG5 D 1 3.819 -6.086 -1.634 1.00 0.00 H +HETATM 463 N9 RG5 D 1 1.996 -6.516 -0.674 1.00 0.00 N +HETATM 464 C8 RG5 D 1 1.900 -7.892 -0.422 1.00 0.00 C +HETATM 465 H8 RG5 D 1 2.356 -8.545 -1.050 1.00 0.00 H +HETATM 466 N7 RG5 D 1 1.302 -8.215 0.652 1.00 0.00 N +HETATM 467 C5 RG5 D 1 0.862 -7.001 1.154 1.00 0.00 C +HETATM 468 C6 RG5 D 1 0.043 -6.653 2.298 1.00 0.00 C +HETATM 469 O6 RG5 D 1 -0.546 -7.405 3.050 1.00 0.00 O +HETATM 470 N1 RG5 D 1 0.043 -5.316 2.628 1.00 0.00 N +HETATM 471 H1 RG5 D 1 -0.461 -4.958 3.434 1.00 0.00 H +HETATM 472 C2 RG5 D 1 0.514 -4.357 1.762 1.00 0.00 C +HETATM 473 N2 RG5 D 1 0.169 -3.098 1.956 1.00 0.00 N +HETATM 474 H21 RG5 D 1 0.420 -2.456 1.217 1.00 0.00 H +HETATM 475 H22 RG5 D 1 -0.062 -2.753 2.825 1.00 0.00 H +HETATM 476 N3 RG5 D 1 1.116 -4.616 0.573 1.00 0.00 N +HETATM 477 C4 RG5 D 1 1.291 -5.918 0.364 1.00 0.00 C +HETATM 478 C3' RG5 D 1 3.408 -5.596 -4.104 1.00 0.00 C +HETATM 479 H3' RG5 D 1 2.834 -5.594 -4.980 1.00 0.00 H +HETATM 480 C2' RG5 D 1 2.569 -6.489 -3.152 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 1.490 -6.557 -3.402 1.00 0.00 H +HETATM 482 O2' RG5 D 1 3.021 -7.847 -3.201 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 2.572 -8.257 -3.967 1.00 0.00 H +HETATM 484 O3' RG5 D 1 4.743 -5.978 -4.219 1.00 0.00 O +HETATM 485 P RG D 2 5.446 -5.923 -5.742 1.00 0.00 P +HETATM 486 O1P RG D 2 4.508 -6.334 -6.794 1.00 0.00 O +HETATM 487 O2P RG D 2 6.755 -6.696 -5.621 1.00 0.00 O +HETATM 488 O5' RG D 2 5.844 -4.349 -6.016 1.00 0.00 O +HETATM 489 C5' RG D 2 6.992 -3.766 -5.368 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.963 -4.135 -5.928 1.00 0.00 H +HETATM 491 H5'2 RG D 2 7.052 -4.107 -4.280 1.00 0.00 H +HETATM 492 C4' RG D 2 6.841 -2.235 -5.423 1.00 0.00 C +HETATM 493 H4' RG D 2 6.491 -1.958 -6.415 1.00 0.00 H +HETATM 494 O4' RG D 2 5.909 -1.784 -4.448 1.00 0.00 O +HETATM 495 C1' RG D 2 6.571 -1.219 -3.301 1.00 0.00 C +HETATM 496 H1' RG D 2 6.000 -0.417 -2.863 1.00 0.00 H +HETATM 497 N9 RG D 2 6.765 -2.183 -2.187 1.00 0.00 N +HETATM 498 C8 RG D 2 7.892 -2.840 -1.790 1.00 0.00 C +HETATM 499 H8 RG D 2 8.760 -2.781 -2.370 1.00 0.00 H +HETATM 500 N7 RG D 2 7.698 -3.613 -0.772 1.00 0.00 N +HETATM 501 C5 RG D 2 6.350 -3.406 -0.404 1.00 0.00 C +HETATM 502 C6 RG D 2 5.529 -3.950 0.631 1.00 0.00 C +HETATM 503 O6 RG D 2 5.838 -4.821 1.415 1.00 0.00 O +HETATM 504 N1 RG D 2 4.212 -3.434 0.621 1.00 0.00 N +HETATM 505 H1 RG D 2 3.551 -3.927 1.176 1.00 0.00 H +HETATM 506 C2 RG D 2 3.831 -2.464 -0.202 1.00 0.00 C +HETATM 507 N2 RG D 2 2.547 -2.165 -0.197 1.00 0.00 N +HETATM 508 H21 RG D 2 1.990 -2.997 0.157 1.00 0.00 H +HETATM 509 H22 RG D 2 2.191 -1.536 -0.923 1.00 0.00 H +HETATM 510 N3 RG D 2 4.559 -1.939 -1.171 1.00 0.00 N +HETATM 511 C4 RG D 2 5.815 -2.448 -1.231 1.00 0.00 C +HETATM 512 C3' RG D 2 8.111 -1.461 -5.151 1.00 0.00 C +HETATM 513 H3' RG D 2 8.797 -2.261 -4.873 1.00 0.00 H +HETATM 514 C2' RG D 2 7.818 -0.550 -3.918 1.00 0.00 C +HETATM 515 H2'1 RG D 2 8.682 -0.516 -3.197 1.00 0.00 H +HETATM 516 O2' RG D 2 7.549 0.833 -4.115 1.00 0.00 O +HETATM 517 HO'2 RG D 2 6.748 0.896 -4.710 1.00 0.00 H +HETATM 518 O3' RG D 2 8.714 -0.788 -6.297 1.00 0.00 O +HETATM 519 P RG3 D 3 9.664 -1.551 -7.368 1.00 0.00 P +HETATM 520 O1P RG3 D 3 9.740 -2.960 -7.039 1.00 0.00 O +HETATM 521 O2P RG3 D 3 10.857 -0.685 -7.618 1.00 0.00 O +HETATM 522 O5' RG3 D 3 8.853 -1.324 -8.764 1.00 0.00 O +HETATM 523 C5' RG3 D 3 7.514 -1.816 -8.927 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.796 -1.115 -8.554 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 7.326 -2.686 -8.253 1.00 0.00 H +HETATM 526 C4' RG3 D 3 7.182 -2.349 -10.387 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.681 -3.234 -10.562 1.00 0.00 H +HETATM 528 O4' RG3 D 3 5.826 -2.571 -10.715 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.178 -1.301 -11.011 1.00 0.00 C +HETATM 530 H1' RG3 D 3 4.511 -1.590 -11.780 1.00 0.00 H +HETATM 531 N9 RG3 D 3 4.278 -0.641 -10.031 1.00 0.00 N +HETATM 532 C8 RG3 D 3 3.801 0.612 -10.103 1.00 0.00 C +HETATM 533 H8 RG3 D 3 4.011 1.314 -10.871 1.00 0.00 H +HETATM 534 N7 RG3 D 3 3.036 0.989 -9.131 1.00 0.00 N +HETATM 535 C5 RG3 D 3 2.890 -0.211 -8.361 1.00 0.00 C +HETATM 536 C6 RG3 D 3 2.025 -0.507 -7.249 1.00 0.00 C +HETATM 537 O6 RG3 D 3 1.263 0.158 -6.544 1.00 0.00 O +HETATM 538 N1 RG3 D 3 2.032 -1.862 -6.982 1.00 0.00 N +HETATM 539 H1 RG3 D 3 1.506 -2.215 -6.159 1.00 0.00 H +HETATM 540 C2 RG3 D 3 2.848 -2.791 -7.598 1.00 0.00 C +HETATM 541 N2 RG3 D 3 2.819 -3.969 -7.099 1.00 0.00 N +HETATM 542 H21 RG3 D 3 2.192 -4.039 -6.312 1.00 0.00 H +HETATM 543 H22 RG3 D 3 3.486 -4.681 -7.404 1.00 0.00 H +HETATM 544 N3 RG3 D 3 3.690 -2.476 -8.580 1.00 0.00 N +HETATM 545 C4 RG3 D 3 3.680 -1.180 -8.886 1.00 0.00 C +HETATM 546 C3' RG3 D 3 7.595 -1.350 -11.441 1.00 0.00 C +HETATM 547 H3' RG3 D 3 8.391 -0.670 -11.114 1.00 0.00 H +HETATM 548 C2' RG3 D 3 6.371 -0.418 -11.481 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 6.587 0.326 -10.737 1.00 0.00 H +HETATM 550 O2' RG3 D 3 6.120 0.253 -12.697 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 5.667 1.058 -12.447 1.00 0.00 H +HETATM 552 O3' RG3 D 3 7.960 -2.031 -12.727 1.00 0.00 O +HETATM 553 H3T RG3 D 3 8.458 -1.438 -13.362 1.00 0.00 H +TER 554 RG3 D 3 +HETATM 555 H5T RU5 E 1 8.790 -1.545 3.574 1.00 0.00 H +HETATM 556 O5' RU5 E 1 8.549 -1.432 4.507 1.00 0.00 O +HETATM 557 C5' RU5 E 1 8.370 -0.073 4.584 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 7.686 0.233 3.786 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.387 0.332 4.519 1.00 0.00 H +HETATM 560 C4' RU5 E 1 7.690 0.299 5.933 1.00 0.00 C +HETATM 561 H4' RU5 E 1 7.753 1.368 6.054 1.00 0.00 H +HETATM 562 O4' RU5 E 1 6.243 0.051 5.953 1.00 0.00 O +HETATM 563 C1' RU5 E 1 6.009 -0.980 6.772 1.00 0.00 C +HETATM 564 H1' RU5 E 1 5.516 -0.669 7.709 1.00 0.00 H +HETATM 565 N1 RU5 E 1 5.074 -1.961 6.162 1.00 0.00 N +HETATM 566 C6 RU5 E 1 5.460 -2.550 4.981 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.454 -2.453 4.654 1.00 0.00 H +HETATM 568 C5 RU5 E 1 4.611 -3.345 4.330 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.021 -3.896 3.443 1.00 0.00 H +HETATM 570 C4 RU5 E 1 3.199 -3.526 4.722 1.00 0.00 C +HETATM 571 O4 RU5 E 1 2.405 -4.269 4.133 1.00 0.00 O +HETATM 572 N3 RU5 E 1 2.918 -2.850 5.939 1.00 0.00 N +HETATM 573 H3 RU5 E 1 1.946 -2.787 6.185 1.00 0.00 H +HETATM 574 C2 RU5 E 1 3.788 -2.065 6.689 1.00 0.00 C +HETATM 575 O2 RU5 E 1 3.383 -1.465 7.715 1.00 0.00 O +HETATM 576 C3' RU5 E 1 8.282 -0.384 7.231 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.310 -0.785 7.042 1.00 0.00 H +HETATM 578 C2' RU5 E 1 7.323 -1.553 7.301 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.718 -2.312 6.600 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.138 -2.281 8.560 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 7.687 -1.816 9.194 1.00 0.00 H +HETATM 582 O3' RU5 E 1 8.223 0.566 8.341 1.00 0.00 O +HETATM 583 P RU E 2 9.286 1.712 8.556 1.00 0.00 P +HETATM 584 O1P RU E 2 10.630 1.155 8.216 1.00 0.00 O +HETATM 585 O2P RU E 2 9.198 2.219 9.948 1.00 0.00 O +HETATM 586 O5' RU E 2 8.966 2.975 7.600 1.00 0.00 O +HETATM 587 C5' RU E 2 9.666 3.271 6.371 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.832 2.389 5.717 1.00 0.00 H +HETATM 589 H5'2 RU E 2 10.669 3.560 6.591 1.00 0.00 H +HETATM 590 C4' RU E 2 8.943 4.450 5.609 1.00 0.00 C +HETATM 591 H4' RU E 2 8.754 5.286 6.234 1.00 0.00 H +HETATM 592 O4' RU E 2 7.730 4.025 5.060 1.00 0.00 O +HETATM 593 C1' RU E 2 7.997 3.598 3.726 1.00 0.00 C +HETATM 594 H1' RU E 2 8.000 2.516 3.725 1.00 0.00 H +HETATM 595 N1 RU E 2 6.926 4.197 2.789 1.00 0.00 N +HETATM 596 C6 RU E 2 6.201 3.347 1.934 1.00 0.00 C +HETATM 597 H6 RU E 2 6.372 2.306 1.908 1.00 0.00 H +HETATM 598 C5 RU E 2 5.272 3.898 1.129 1.00 0.00 C +HETATM 599 H5 RU E 2 4.653 3.315 0.441 1.00 0.00 H +HETATM 600 C4 RU E 2 4.934 5.292 1.085 1.00 0.00 C +HETATM 601 O4 RU E 2 4.089 5.858 0.405 1.00 0.00 O +HETATM 602 N3 RU E 2 5.687 6.025 2.024 1.00 0.00 N +HETATM 603 H3 RU E 2 5.382 6.998 2.041 1.00 0.00 H +HETATM 604 C2 RU E 2 6.639 5.567 2.886 1.00 0.00 C +HETATM 605 O2 RU E 2 7.164 6.397 3.597 1.00 0.00 O +HETATM 606 C3' RU E 2 9.764 5.004 4.478 1.00 0.00 C +HETATM 607 H3' RU E 2 9.373 5.986 4.272 1.00 0.00 H +HETATM 608 C2' RU E 2 9.431 4.011 3.348 1.00 0.00 C +HETATM 609 H2'1 RU E 2 9.423 4.609 2.338 1.00 0.00 H +HETATM 610 O2' RU E 2 10.383 2.914 3.257 1.00 0.00 O +HETATM 611 HO'2 RU E 2 11.243 3.273 3.538 1.00 0.00 H +HETATM 612 O3' RU E 2 11.094 5.269 4.850 1.00 0.00 O +HETATM 613 P RU3 E 3 11.953 6.430 3.985 1.00 0.00 P +HETATM 614 O1P RU3 E 3 13.376 6.400 4.383 1.00 0.00 O +HETATM 615 O2P RU3 E 3 11.233 7.687 4.119 1.00 0.00 O +HETATM 616 O5' RU3 E 3 11.846 6.031 2.511 1.00 0.00 O +HETATM 617 C5' RU3 E 3 10.888 6.593 1.586 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 11.073 7.658 1.310 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 9.866 6.524 1.951 1.00 0.00 H +HETATM 620 C4' RU3 E 3 10.839 5.678 0.375 1.00 0.00 C +HETATM 621 H4' RU3 E 3 11.471 4.848 0.649 1.00 0.00 H +HETATM 622 O4' RU3 E 3 9.550 5.123 0.078 1.00 0.00 O +HETATM 623 C1' RU3 E 3 9.393 4.987 -1.324 1.00 0.00 C +HETATM 624 H1' RU3 E 3 9.819 4.058 -1.642 1.00 0.00 H +HETATM 625 N1 RU3 E 3 7.911 5.053 -1.730 1.00 0.00 N +HETATM 626 C6 RU3 E 3 7.385 4.032 -2.461 1.00 0.00 C +HETATM 627 H6 RU3 E 3 7.950 3.137 -2.757 1.00 0.00 H +HETATM 628 C5 RU3 E 3 6.120 4.177 -3.052 1.00 0.00 C +HETATM 629 H5 RU3 E 3 5.704 3.409 -3.629 1.00 0.00 H +HETATM 630 C4 RU3 E 3 5.255 5.308 -2.723 1.00 0.00 C +HETATM 631 O4 RU3 E 3 4.127 5.472 -3.087 1.00 0.00 O +HETATM 632 N3 RU3 E 3 5.888 6.193 -1.840 1.00 0.00 N +HETATM 633 H3 RU3 E 3 5.278 6.983 -1.531 1.00 0.00 H +HETATM 634 C2 RU3 E 3 7.145 6.147 -1.314 1.00 0.00 C +HETATM 635 O2 RU3 E 3 7.624 6.988 -0.533 1.00 0.00 O +HETATM 636 C3' RU3 E 3 11.345 6.384 -0.932 1.00 0.00 C +HETATM 637 H3' RU3 E 3 11.367 7.468 -0.743 1.00 0.00 H +HETATM 638 C2' RU3 E 3 10.210 6.100 -1.940 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 9.623 6.974 -2.025 1.00 0.00 H +HETATM 640 O2' RU3 E 3 10.699 5.794 -3.272 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 10.971 6.614 -3.754 1.00 0.00 H +HETATM 642 O3' RU3 E 3 12.645 5.810 -1.188 1.00 0.00 O +HETATM 643 H3T RU3 E 3 12.645 4.843 -1.098 1.00 0.00 H +TER 644 RU3 E 3 +HETATM 645 H5T RAN F 1 9.072 -14.592 8.583 1.00 0.00 H +HETATM 646 O5' RAN F 1 9.912 -14.129 8.506 1.00 0.00 O +HETATM 647 C5' RAN F 1 9.558 -12.819 8.079 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 8.847 -12.441 8.826 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 8.978 -12.999 7.200 1.00 0.00 H +HETATM 650 C4' RAN F 1 10.674 -11.754 7.983 1.00 0.00 C +HETATM 651 H4' RAN F 1 11.380 -12.125 7.285 1.00 0.00 H +HETATM 652 O4' RAN F 1 10.255 -10.499 7.491 1.00 0.00 O +HETATM 653 C1' RAN F 1 10.728 -9.400 8.300 1.00 0.00 C +HETATM 654 H1' RAN F 1 11.725 -9.168 7.946 1.00 0.00 H +HETATM 655 N9 RAN F 1 9.879 -8.144 8.344 1.00 0.00 N +HETATM 656 C8 RAN F 1 9.978 -7.013 9.141 1.00 0.00 C +HETATM 657 H8 RAN F 1 10.660 -7.004 9.981 1.00 0.00 H +HETATM 658 N7 RAN F 1 9.141 -6.074 8.898 1.00 0.00 N +HETATM 659 C5 RAN F 1 8.380 -6.552 7.807 1.00 0.00 C +HETATM 660 C6 RAN F 1 7.324 -5.993 6.984 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.797 -4.792 7.024 1.00 0.00 N +HETATM 662 H61 RAN F 1 6.272 -4.464 6.226 1.00 0.00 H +HETATM 663 H62 RAN F 1 7.236 -4.091 7.609 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.834 -6.733 5.975 1.00 0.00 N +HETATM 665 C2 RAN F 1 7.383 -7.941 5.774 1.00 0.00 C +HETATM 666 H2 RAN F 1 6.964 -8.501 4.919 1.00 0.00 H +HETATM 667 N3 RAN F 1 8.358 -8.553 6.424 1.00 0.00 N +HETATM 668 C4 RAN F 1 8.832 -7.805 7.506 1.00 0.00 C +HETATM 669 C3' RAN F 1 11.449 -11.450 9.309 1.00 0.00 C +HETATM 670 H3' RAN F 1 11.066 -12.105 10.000 1.00 0.00 H +HETATM 671 C2' RAN F 1 10.981 -9.999 9.655 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.019 -10.018 10.088 1.00 0.00 H +HETATM 673 O2' RAN F 1 11.941 -9.321 10.468 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 11.407 -8.905 11.208 1.00 0.00 H +HETATM 675 O3' RAN F 1 12.859 -11.686 9.077 1.00 0.00 O +HETATM 676 H3T RAN F 1 13.270 -10.813 8.869 1.00 0.00 H +TER 677 RAN F 1 +HETATM 678 H5T RCN G 1 7.008 12.185 13.941 1.00 0.00 H +HETATM 679 O5' RCN G 1 7.685 11.557 14.184 1.00 0.00 O +HETATM 680 C5' RCN G 1 7.879 10.621 13.121 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 8.470 11.012 12.322 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 6.892 10.453 12.748 1.00 0.00 H +HETATM 683 C4' RCN G 1 8.376 9.250 13.672 1.00 0.00 C +HETATM 684 H4' RCN G 1 7.890 8.907 14.573 1.00 0.00 H +HETATM 685 O4' RCN G 1 8.082 8.237 12.675 1.00 0.00 O +HETATM 686 C1' RCN G 1 9.098 7.355 12.407 1.00 0.00 C +HETATM 687 H1' RCN G 1 8.672 6.344 12.646 1.00 0.00 H +HETATM 688 N1 RCN G 1 9.527 7.280 10.971 1.00 0.00 N +HETATM 689 C6 RCN G 1 9.221 6.154 10.286 1.00 0.00 C +HETATM 690 H6 RCN G 1 8.918 5.213 10.772 1.00 0.00 H +HETATM 691 C5 RCN G 1 9.342 6.154 8.958 1.00 0.00 C +HETATM 692 H5 RCN G 1 9.129 5.276 8.337 1.00 0.00 H +HETATM 693 C4 RCN G 1 9.888 7.275 8.274 1.00 0.00 C +HETATM 694 N4 RCN G 1 10.113 7.217 6.980 1.00 0.00 N +HETATM 695 H41 RCN G 1 10.574 7.993 6.522 1.00 0.00 H +HETATM 696 H42 RCN G 1 10.079 6.351 6.517 1.00 0.00 H +HETATM 697 N3 RCN G 1 10.137 8.384 8.905 1.00 0.00 N +HETATM 698 C2 RCN G 1 9.909 8.477 10.227 1.00 0.00 C +HETATM 699 O2 RCN G 1 10.155 9.564 10.748 1.00 0.00 O +HETATM 700 C3' RCN G 1 9.939 9.195 13.827 1.00 0.00 C +HETATM 701 H3' RCN G 1 10.433 9.840 13.118 1.00 0.00 H +HETATM 702 C2' RCN G 1 10.211 7.732 13.425 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 11.157 7.786 12.915 1.00 0.00 H +HETATM 704 O2' RCN G 1 10.355 6.727 14.368 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 10.003 5.924 13.946 1.00 0.00 H +HETATM 706 O3' RCN G 1 10.353 9.532 15.183 1.00 0.00 O +HETATM 707 H3T RCN G 1 10.416 8.701 15.598 1.00 0.00 H +TER 708 RCN G 1 +HETATM 709 H5T RGN H 1 10.214 -13.371 -9.717 1.00 0.00 H +HETATM 710 O5' RGN H 1 10.274 -13.773 -8.793 1.00 0.00 O +HETATM 711 C5' RGN H 1 9.289 -13.059 -7.996 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 8.261 -13.312 -8.236 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 9.392 -11.968 -8.258 1.00 0.00 H +HETATM 714 C4' RGN H 1 9.596 -13.189 -6.492 1.00 0.00 C +HETATM 715 H4' RGN H 1 10.343 -12.405 -6.169 1.00 0.00 H +HETATM 716 O4' RGN H 1 8.335 -12.821 -5.884 1.00 0.00 O +HETATM 717 C1' RGN H 1 8.214 -13.584 -4.744 1.00 0.00 C +HETATM 718 H1' RGN H 1 8.958 -13.302 -4.067 1.00 0.00 H +HETATM 719 N9 RGN H 1 6.849 -13.460 -4.086 1.00 0.00 N +HETATM 720 C8 RGN H 1 6.132 -14.518 -3.446 1.00 0.00 C +HETATM 721 H8 RGN H 1 6.482 -15.562 -3.433 1.00 0.00 H +HETATM 722 N7 RGN H 1 4.949 -14.179 -3.168 1.00 0.00 N +HETATM 723 C5 RGN H 1 4.873 -12.826 -3.490 1.00 0.00 C +HETATM 724 C6 RGN H 1 3.768 -11.902 -3.314 1.00 0.00 C +HETATM 725 O6 RGN H 1 2.639 -12.013 -2.792 1.00 0.00 O +HETATM 726 N1 RGN H 1 4.145 -10.607 -3.648 1.00 0.00 N +HETATM 727 H1 RGN H 1 3.468 -9.853 -3.406 1.00 0.00 H +HETATM 728 C2 RGN H 1 5.353 -10.187 -4.049 1.00 0.00 C +HETATM 729 N2 RGN H 1 5.383 -8.912 -4.112 1.00 0.00 N +HETATM 730 H21 RGN H 1 4.602 -8.273 -3.840 1.00 0.00 H +HETATM 731 H22 RGN H 1 6.073 -8.415 -4.693 1.00 0.00 H +HETATM 732 N3 RGN H 1 6.399 -11.057 -4.208 1.00 0.00 N +HETATM 733 C4 RGN H 1 6.098 -12.360 -3.929 1.00 0.00 C +HETATM 734 C3' RGN H 1 9.880 -14.643 -6.023 1.00 0.00 C +HETATM 735 H3' RGN H 1 10.222 -15.257 -6.836 1.00 0.00 H +HETATM 736 C2' RGN H 1 8.555 -14.967 -5.309 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 7.832 -15.272 -6.022 1.00 0.00 H +HETATM 738 O2' RGN H 1 8.602 -16.137 -4.427 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 8.096 -15.902 -3.674 1.00 0.00 H +HETATM 740 O3' RGN H 1 11.027 -14.592 -5.181 1.00 0.00 O +HETATM 741 H3T RGN H 1 11.502 -13.788 -5.376 1.00 0.00 H +TER 742 RGN H 1 +HETATM 743 H5T RUN I 1 14.701 6.412 -10.300 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.393 6.166 -9.621 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.745 5.046 -9.015 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.029 4.069 -9.465 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.675 5.204 -8.994 1.00 0.00 H +HETATM 748 C4' RUN I 1 15.206 4.966 -7.527 1.00 0.00 C +HETATM 749 H4' RUN I 1 15.658 5.876 -7.186 1.00 0.00 H +HETATM 750 O4' RUN I 1 14.015 4.823 -6.670 1.00 0.00 O +HETATM 751 C1' RUN I 1 14.229 4.023 -5.567 1.00 0.00 C +HETATM 752 H1' RUN I 1 14.242 4.676 -4.693 1.00 0.00 H +HETATM 753 N1 RUN I 1 13.136 3.098 -5.263 1.00 0.00 N +HETATM 754 C6 RUN I 1 12.501 2.978 -4.061 1.00 0.00 C +HETATM 755 H6 RUN I 1 12.535 3.855 -3.390 1.00 0.00 H +HETATM 756 C5 RUN I 1 11.872 1.860 -3.655 1.00 0.00 C +HETATM 757 H5 RUN I 1 11.404 1.740 -2.696 1.00 0.00 H +HETATM 758 C4 RUN I 1 11.727 0.698 -4.528 1.00 0.00 C +HETATM 759 O4 RUN I 1 11.574 -0.458 -4.108 1.00 0.00 O +HETATM 760 N3 RUN I 1 12.047 0.969 -5.827 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.676 0.331 -6.492 1.00 0.00 H +HETATM 762 C2 RUN I 1 12.827 2.088 -6.193 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.383 2.077 -7.277 1.00 0.00 O +HETATM 764 C3' RUN I 1 16.016 3.745 -7.223 1.00 0.00 C +HETATM 765 H3' RUN I 1 15.715 2.888 -7.809 1.00 0.00 H +HETATM 766 C2' RUN I 1 15.650 3.403 -5.726 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 15.672 2.325 -5.429 1.00 0.00 H +HETATM 768 O2' RUN I 1 16.423 4.128 -4.722 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 16.610 5.019 -5.077 1.00 0.00 H +HETATM 770 O3' RUN I 1 17.400 3.829 -7.579 1.00 0.00 O +HETATM 771 H3T RUN I 1 17.865 4.349 -6.933 1.00 0.00 H +TER 772 RUN I 1 +ENDMDL +MODEL 4 +HETATM 1 H5T RA5 A 1 -9.189 -14.239 1.510 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -9.768 -14.002 2.246 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -10.395 -12.832 1.795 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -11.396 -13.017 1.460 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -9.856 -12.287 1.021 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -10.583 -11.819 2.985 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -10.822 -12.508 3.871 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -9.436 -11.071 3.289 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -9.811 -10.067 4.235 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -9.521 -10.420 5.215 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -9.156 -8.723 4.068 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -9.042 -7.809 2.978 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -9.591 -7.932 2.088 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -8.186 -6.825 3.201 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -7.717 -7.041 4.507 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -6.872 -6.284 5.347 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.581 -5.020 5.054 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.954 -4.615 5.738 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.780 -4.518 4.168 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.484 -6.764 6.513 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -6.979 -7.929 6.894 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -6.488 -8.391 7.724 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -7.919 -8.661 6.263 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -8.244 -8.183 5.022 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -11.755 -10.769 2.877 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -11.582 -10.114 1.975 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -11.378 -10.045 4.188 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -11.814 -9.066 4.118 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -11.780 -10.611 5.455 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -11.917 -9.855 6.066 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -13.073 -11.347 2.945 1.00 0.00 O +HETATM 32 P RA A 2 -14.075 -11.044 1.684 1.00 0.00 P +HETATM 33 O1P RA A 2 -15.258 -11.923 1.940 1.00 0.00 O +HETATM 34 O2P RA A 2 -13.322 -11.214 0.482 1.00 0.00 O +HETATM 35 O5' RA A 2 -14.403 -9.462 1.972 1.00 0.00 O +HETATM 36 C5' RA A 2 -13.979 -8.347 1.078 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -13.016 -7.952 1.467 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -13.885 -8.624 0.068 1.00 0.00 H +HETATM 39 C4' RA A 2 -14.988 -7.225 1.139 1.00 0.00 C +HETATM 40 H4' RA A 2 -15.966 -7.747 1.203 1.00 0.00 H +HETATM 41 O4' RA A 2 -14.738 -6.329 2.235 1.00 0.00 O +HETATM 42 C1' RA A 2 -15.648 -5.268 2.141 1.00 0.00 C +HETATM 43 H1' RA A 2 -16.612 -5.396 2.719 1.00 0.00 H +HETATM 44 N9 RA A 2 -14.939 -3.991 2.511 1.00 0.00 N +HETATM 45 C8 RA A 2 -13.560 -3.853 2.601 1.00 0.00 C +HETATM 46 H8 RA A 2 -12.861 -4.637 2.313 1.00 0.00 H +HETATM 47 N7 RA A 2 -13.204 -2.685 3.152 1.00 0.00 N +HETATM 48 C5 RA A 2 -14.431 -2.068 3.427 1.00 0.00 C +HETATM 49 C6 RA A 2 -14.832 -0.751 3.815 1.00 0.00 C +HETATM 50 N6 RA A 2 -13.919 0.204 4.055 1.00 0.00 N +HETATM 51 H61 RA A 2 -14.192 1.191 3.958 1.00 0.00 H +HETATM 52 H62 RA A 2 -12.996 -0.006 3.703 1.00 0.00 H +HETATM 53 N1 RA A 2 -16.131 -0.492 4.036 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.986 -1.485 3.777 1.00 0.00 C +HETATM 55 H2 RA A 2 -18.033 -1.110 4.067 1.00 0.00 H +HETATM 56 N3 RA A 2 -16.816 -2.715 3.330 1.00 0.00 N +HETATM 57 C4 RA A 2 -15.485 -2.914 3.125 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.177 -6.236 0.050 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.269 -5.675 -0.137 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.162 -5.312 0.676 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.067 -4.312 0.334 1.00 0.00 H +HETATM 62 O2' RA A 2 -17.523 -5.779 0.781 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -18.054 -5.100 1.060 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.555 -6.756 -1.181 1.00 0.00 O +HETATM 65 P RA A 3 -15.589 -5.993 -2.574 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.664 -4.938 -2.659 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.616 -7.060 -3.646 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.092 -5.363 -2.712 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.837 -4.014 -2.413 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.691 -3.611 -1.840 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.840 -3.449 -3.358 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.518 -3.794 -1.679 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.511 -4.566 -0.837 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.362 -3.951 -2.470 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.250 -3.517 -1.582 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.814 -4.489 -1.161 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.136 -2.754 -2.242 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.178 -1.434 -2.691 1.00 0.00 C +HETATM 79 H8 RA A 3 -10.119 -0.884 -2.801 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.026 -0.939 -2.972 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.165 -1.914 -2.597 1.00 0.00 C +HETATM 82 C6 RA A 3 -5.794 -2.048 -2.541 1.00 0.00 C +HETATM 83 N6 RA A 3 -4.937 -1.101 -2.871 1.00 0.00 N +HETATM 84 H61 RA A 3 -5.210 -0.210 -3.348 1.00 0.00 H +HETATM 85 H62 RA A 3 -3.974 -1.316 -2.766 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.161 -3.156 -2.176 1.00 0.00 N +HETATM 87 C2 RA A 3 -5.903 -4.196 -1.854 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.332 -5.007 -1.449 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.216 -4.303 -1.953 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.802 -3.094 -2.303 1.00 0.00 C +HETATM 91 C3' RA A 3 -12.368 -2.424 -1.038 1.00 0.00 C +HETATM 92 H3' RA A 3 -12.297 -1.752 -1.850 1.00 0.00 H +HETATM 93 C2' RA A 3 -10.877 -2.633 -0.421 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -10.274 -1.713 -0.275 1.00 0.00 H +HETATM 95 O2' RA A 3 -10.839 -3.551 0.697 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -9.959 -3.417 1.027 1.00 0.00 H +HETATM 97 O3' RA A 3 -13.502 -2.181 -0.164 1.00 0.00 O +HETATM 98 P RC A 4 -14.111 -0.665 -0.083 1.00 0.00 P +HETATM 99 O1P RC A 4 -15.375 -0.652 0.690 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.196 -0.313 -1.561 1.00 0.00 O +HETATM 101 O5' RC A 4 -13.009 0.233 0.612 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.305 1.526 1.153 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.905 1.494 2.077 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.832 2.152 0.304 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.900 2.214 1.587 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.210 2.321 0.773 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.463 1.411 2.636 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.089 2.202 3.808 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.458 1.620 4.628 1.00 0.00 H +HETATM 110 N1 RC A 4 -9.569 2.421 3.947 1.00 0.00 N +HETATM 111 C6 RC A 4 -8.760 1.487 3.342 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.203 0.816 2.559 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.436 1.393 3.695 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.775 0.640 3.276 1.00 0.00 H +HETATM 115 C4 RC A 4 -6.989 2.278 4.728 1.00 0.00 C +HETATM 116 N4 RC A 4 -5.807 2.171 5.193 1.00 0.00 N +HETATM 117 H41 RC A 4 -5.584 2.806 5.983 1.00 0.00 H +HETATM 118 H42 RC A 4 -5.014 1.718 4.712 1.00 0.00 H +HETATM 119 N3 RC A 4 -7.769 3.106 5.396 1.00 0.00 N +HETATM 120 C2 RC A 4 -9.040 3.231 4.960 1.00 0.00 C +HETATM 121 O2 RC A 4 -9.773 4.097 5.459 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.062 3.662 2.118 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.131 4.273 1.855 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.037 3.405 3.680 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -11.608 4.361 4.077 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.240 3.018 4.343 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.594 2.330 3.762 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.236 4.366 1.598 1.00 0.00 O +HETATM 129 P RG A 5 -13.339 5.999 1.615 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.853 6.367 2.917 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.055 6.516 0.350 1.00 0.00 O +HETATM 132 O5' RG A 5 -11.838 6.511 1.530 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.104 7.187 2.589 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.894 6.497 3.384 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -11.702 7.945 3.114 1.00 0.00 H +HETATM 136 C4' RG A 5 -9.733 7.702 2.073 1.00 0.00 C +HETATM 137 H4' RG A 5 -9.792 7.839 0.951 1.00 0.00 H +HETATM 138 O4' RG A 5 -8.738 6.719 2.426 1.00 0.00 O +HETATM 139 C1' RG A 5 -8.090 6.948 3.649 1.00 0.00 C +HETATM 140 H1' RG A 5 -8.515 6.297 4.435 1.00 0.00 H +HETATM 141 N9 RG A 5 -6.594 6.725 3.662 1.00 0.00 N +HETATM 142 C8 RG A 5 -5.729 7.251 4.572 1.00 0.00 C +HETATM 143 H8 RG A 5 -6.075 8.042 5.218 1.00 0.00 H +HETATM 144 N7 RG A 5 -4.618 6.518 4.781 1.00 0.00 N +HETATM 145 C5 RG A 5 -4.743 5.538 3.827 1.00 0.00 C +HETATM 146 C6 RG A 5 -3.754 4.490 3.563 1.00 0.00 C +HETATM 147 O6 RG A 5 -2.629 4.347 4.093 1.00 0.00 O +HETATM 148 N1 RG A 5 -4.198 3.593 2.606 1.00 0.00 N +HETATM 149 H1 RG A 5 -3.658 2.670 2.590 1.00 0.00 H +HETATM 150 C2 RG A 5 -5.393 3.706 1.940 1.00 0.00 C +HETATM 151 N2 RG A 5 -5.731 2.863 0.983 1.00 0.00 N +HETATM 152 H21 RG A 5 -5.184 2.056 0.769 1.00 0.00 H +HETATM 153 H22 RG A 5 -6.607 3.165 0.578 1.00 0.00 H +HETATM 154 N3 RG A 5 -6.293 4.707 2.131 1.00 0.00 N +HETATM 155 C4 RG A 5 -5.946 5.586 3.182 1.00 0.00 C +HETATM 156 C3' RG A 5 -9.135 8.935 2.651 1.00 0.00 C +HETATM 157 H3' RG A 5 -8.389 9.214 1.911 1.00 0.00 H +HETATM 158 C2' RG A 5 -8.367 8.442 3.855 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -7.460 9.033 3.940 1.00 0.00 H +HETATM 160 O2' RG A 5 -9.016 8.518 5.128 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -8.491 8.022 5.731 1.00 0.00 H +HETATM 162 O3' RG A 5 -10.057 9.965 2.968 1.00 0.00 O +HETATM 163 P RU A 6 -9.819 11.418 2.296 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.192 11.949 2.209 1.00 0.00 O +HETATM 165 O2P RU A 6 -9.040 11.335 1.047 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.084 12.413 3.359 1.00 0.00 O +HETATM 167 C5' RU A 6 -7.833 12.188 3.938 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -7.874 11.197 4.479 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -7.686 13.003 4.611 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.611 12.133 2.943 1.00 0.00 C +HETATM 171 H4' RU A 6 -7.039 12.008 1.966 1.00 0.00 H +HETATM 172 O4' RU A 6 -5.843 10.977 3.198 1.00 0.00 O +HETATM 173 C1' RU A 6 -4.949 11.213 4.234 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.450 11.102 5.185 1.00 0.00 H +HETATM 175 N1 RU A 6 -3.766 10.366 4.163 1.00 0.00 N +HETATM 176 C6 RU A 6 -2.906 10.480 3.124 1.00 0.00 C +HETATM 177 H6 RU A 6 -3.172 11.039 2.238 1.00 0.00 H +HETATM 178 C5 RU A 6 -1.714 9.780 3.158 1.00 0.00 C +HETATM 179 H5 RU A 6 -1.102 9.880 2.285 1.00 0.00 H +HETATM 180 C4 RU A 6 -1.378 8.909 4.226 1.00 0.00 C +HETATM 181 O4 RU A 6 -0.348 8.356 4.294 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.309 8.784 5.208 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.225 7.993 5.785 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.464 9.552 5.301 1.00 0.00 C +HETATM 185 O2 RU A 6 -4.124 9.652 6.354 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.530 13.213 3.001 1.00 0.00 C +HETATM 187 H3' RU A 6 -4.906 13.030 2.113 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.597 12.672 4.110 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.582 12.844 3.707 1.00 0.00 H +HETATM 190 O2' RU A 6 -4.683 13.202 5.459 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -5.444 12.808 5.817 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.047 14.535 3.130 1.00 0.00 O +HETATM 193 P RA A 7 -5.206 15.832 2.694 1.00 0.00 P +HETATM 194 O1P RA A 7 -4.312 16.314 3.723 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.157 16.864 2.138 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.206 15.360 1.530 1.00 0.00 O +HETATM 197 C5' RA A 7 -2.820 15.170 1.944 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -2.586 14.768 2.925 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -2.373 16.205 1.868 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.089 14.340 0.934 1.00 0.00 C +HETATM 201 H4' RA A 7 -1.038 14.256 1.293 1.00 0.00 H +HETATM 202 O4' RA A 7 -2.384 12.986 0.876 1.00 0.00 O +HETATM 203 C1' RA A 7 -1.839 12.433 -0.313 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.755 12.436 -0.311 1.00 0.00 H +HETATM 205 N9 RA A 7 -2.253 11.020 -0.390 1.00 0.00 N +HETATM 206 C8 RA A 7 -1.445 9.996 -0.761 1.00 0.00 C +HETATM 207 H8 RA A 7 -0.422 10.116 -0.936 1.00 0.00 H +HETATM 208 N7 RA A 7 -1.948 8.809 -0.605 1.00 0.00 N +HETATM 209 C5 RA A 7 -3.285 9.121 -0.380 1.00 0.00 C +HETATM 210 C6 RA A 7 -4.418 8.267 -0.211 1.00 0.00 C +HETATM 211 N6 RA A 7 -4.390 6.967 -0.169 1.00 0.00 N +HETATM 212 H61 RA A 7 -5.251 6.474 0.124 1.00 0.00 H +HETATM 213 H62 RA A 7 -3.550 6.401 -0.199 1.00 0.00 H +HETATM 214 N1 RA A 7 -5.613 8.763 -0.002 1.00 0.00 N +HETATM 215 C2 RA A 7 -5.719 10.074 0.000 1.00 0.00 C +HETATM 216 H2 RA A 7 -6.665 10.518 0.261 1.00 0.00 H +HETATM 217 N3 RA A 7 -4.747 10.997 -0.217 1.00 0.00 N +HETATM 218 C4 RA A 7 -3.542 10.474 -0.396 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.954 14.835 -0.518 1.00 0.00 C +HETATM 220 H3' RA A 7 -2.690 15.613 -0.605 1.00 0.00 H +HETATM 221 C2' RA A 7 -2.229 13.509 -1.334 1.00 0.00 C +HETATM 222 H2'1 RA A 7 -3.267 13.402 -1.494 1.00 0.00 H +HETATM 223 O2' RA A 7 -1.491 13.392 -2.532 1.00 0.00 O +HETATM 224 HO'2 RA A 7 -1.683 12.504 -2.899 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.556 15.247 -0.586 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.076 16.646 -1.313 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.844 17.351 -0.393 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.229 17.393 -1.911 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.856 16.184 -2.523 1.00 0.00 O +HETATM 230 C5' RA3 A 8 1.522 14.951 -2.608 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 0.820 14.231 -2.972 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 1.904 14.710 -1.635 1.00 0.00 H +HETATM 233 C4' RA3 A 8 2.753 15.019 -3.569 1.00 0.00 C +HETATM 234 H4' RA3 A 8 3.328 15.893 -3.255 1.00 0.00 H +HETATM 235 O4' RA3 A 8 3.644 13.922 -3.394 1.00 0.00 O +HETATM 236 C1' RA3 A 8 3.409 12.855 -4.267 1.00 0.00 C +HETATM 237 H1' RA3 A 8 4.330 12.471 -4.719 1.00 0.00 H +HETATM 238 N9 RA3 A 8 2.811 11.696 -3.527 1.00 0.00 N +HETATM 239 C8 RA3 A 8 1.511 11.401 -3.172 1.00 0.00 C +HETATM 240 H8 RA3 A 8 0.652 12.076 -3.324 1.00 0.00 H +HETATM 241 N7 RA3 A 8 1.403 10.398 -2.417 1.00 0.00 N +HETATM 242 C5 RA3 A 8 2.663 9.870 -2.302 1.00 0.00 C +HETATM 243 C6 RA3 A 8 3.208 8.788 -1.637 1.00 0.00 C +HETATM 244 N6 RA3 A 8 2.500 8.010 -0.931 1.00 0.00 N +HETATM 245 H61 RA3 A 8 2.951 7.153 -0.671 1.00 0.00 H +HETATM 246 H62 RA3 A 8 1.546 8.174 -0.992 1.00 0.00 H +HETATM 247 N1 RA3 A 8 4.513 8.634 -1.503 1.00 0.00 N +HETATM 248 C2 RA3 A 8 5.251 9.453 -2.295 1.00 0.00 C +HETATM 249 H2 RA3 A 8 6.361 9.243 -2.225 1.00 0.00 H +HETATM 250 N3 RA3 A 8 4.883 10.533 -3.030 1.00 0.00 N +HETATM 251 C4 RA3 A 8 3.540 10.687 -2.949 1.00 0.00 C +HETATM 252 C3' RA3 A 8 2.456 14.983 -5.083 1.00 0.00 C +HETATM 253 H3' RA3 A 8 1.411 15.184 -5.199 1.00 0.00 H +HETATM 254 C2' RA3 A 8 2.638 13.506 -5.401 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 1.633 13.026 -5.459 1.00 0.00 H +HETATM 256 O2' RA3 A 8 3.373 13.258 -6.647 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 2.871 13.381 -7.441 1.00 0.00 H +HETATM 258 O3' RA3 A 8 3.292 15.888 -5.788 1.00 0.00 O +HETATM 259 H3T RA3 A 8 4.158 15.748 -5.465 1.00 0.00 H +TER 260 RA3 A 8 +HETATM 261 H5T RA5 B 1 -0.617 -9.992 -14.589 1.00 0.00 H +HETATM 262 O5' RA5 B 1 -1.189 -9.533 -15.188 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -1.623 -8.233 -14.682 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 -2.003 -7.625 -15.551 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -0.751 -7.633 -14.403 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -2.753 -8.335 -13.592 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -3.356 -9.203 -13.769 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -2.290 -8.326 -12.234 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -3.276 -7.676 -11.396 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.656 -8.396 -10.668 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.797 -6.477 -10.578 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.108 -5.118 -10.674 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -3.574 -4.643 -11.539 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -2.629 -4.371 -9.755 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.009 -5.279 -8.864 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.333 -5.174 -7.572 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.203 -4.150 -6.779 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.804 -4.293 -5.825 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -1.443 -3.183 -7.068 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.847 -6.272 -7.024 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -1.000 -7.374 -7.665 1.00 0.00 C +HETATM 282 H2 RA5 B 1 -0.559 -8.227 -7.149 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.634 -7.672 -8.810 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.111 -6.565 -9.370 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -3.766 -7.183 -13.713 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -3.071 -6.339 -13.764 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -4.390 -7.355 -12.336 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -5.014 -6.460 -12.043 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -5.355 -8.385 -12.333 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -5.641 -8.604 -11.423 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -4.706 -7.262 -14.832 1.00 0.00 O +HETATM 292 P RA B 2 -4.761 -6.070 -15.864 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.743 -6.450 -16.908 1.00 0.00 O +HETATM 294 O2P RA B 2 -3.371 -5.782 -16.315 1.00 0.00 O +HETATM 295 O5' RA B 2 -5.314 -4.840 -14.973 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.785 -3.465 -15.012 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.931 -2.963 -15.962 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -3.719 -3.494 -14.856 1.00 0.00 H +HETATM 299 C4' RA B 2 -5.558 -2.624 -14.049 1.00 0.00 C +HETATM 300 H4' RA B 2 -6.620 -2.847 -14.224 1.00 0.00 H +HETATM 301 O4' RA B 2 -5.340 -2.908 -12.707 1.00 0.00 O +HETATM 302 C1' RA B 2 -5.533 -1.699 -11.955 1.00 0.00 C +HETATM 303 H1' RA B 2 -6.331 -1.860 -11.231 1.00 0.00 H +HETATM 304 N9 RA B 2 -4.246 -1.368 -11.207 1.00 0.00 N +HETATM 305 C8 RA B 2 -3.062 -0.730 -11.604 1.00 0.00 C +HETATM 306 H8 RA B 2 -2.966 -0.348 -12.605 1.00 0.00 H +HETATM 307 N7 RA B 2 -2.138 -0.570 -10.739 1.00 0.00 N +HETATM 308 C5 RA B 2 -2.812 -1.195 -9.577 1.00 0.00 C +HETATM 309 C6 RA B 2 -2.578 -1.336 -8.155 1.00 0.00 C +HETATM 310 N6 RA B 2 -1.455 -1.005 -7.554 1.00 0.00 N +HETATM 311 H61 RA B 2 -1.455 -0.922 -6.534 1.00 0.00 H +HETATM 312 H62 RA B 2 -0.719 -0.503 -8.007 1.00 0.00 H +HETATM 313 N1 RA B 2 -3.382 -1.863 -7.272 1.00 0.00 N +HETATM 314 C2 RA B 2 -4.606 -2.142 -7.702 1.00 0.00 C +HETATM 315 H2 RA B 2 -5.258 -2.593 -6.951 1.00 0.00 H +HETATM 316 N3 RA B 2 -5.041 -2.162 -9.011 1.00 0.00 N +HETATM 317 C4 RA B 2 -4.083 -1.614 -9.846 1.00 0.00 C +HETATM 318 C3' RA B 2 -5.292 -1.086 -14.211 1.00 0.00 C +HETATM 319 H3' RA B 2 -4.225 -0.854 -14.150 1.00 0.00 H +HETATM 320 C2' RA B 2 -5.985 -0.593 -12.903 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -5.620 0.399 -12.663 1.00 0.00 H +HETATM 322 O2' RA B 2 -7.389 -0.537 -12.930 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -7.672 -0.343 -12.011 1.00 0.00 H +HETATM 324 O3' RA B 2 -5.772 -0.633 -15.439 1.00 0.00 O +HETATM 325 P RA3 B 3 -5.296 0.727 -16.124 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -6.346 1.174 -17.058 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -3.913 0.437 -16.674 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -5.159 1.874 -14.960 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.920 2.146 -14.226 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -3.195 2.686 -14.824 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.541 1.166 -13.831 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -4.162 3.091 -13.042 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -5.136 3.601 -13.128 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -4.208 2.355 -11.786 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -4.188 3.347 -10.735 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -5.179 3.559 -10.300 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -3.291 2.932 -9.648 1.00 0.00 N +HETATM 338 C8 RA3 B 3 -2.029 2.489 -9.770 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -1.564 2.152 -10.647 1.00 0.00 H +HETATM 340 N7 RA3 B 3 -1.413 2.337 -8.653 1.00 0.00 N +HETATM 341 C5 RA3 B 3 -2.313 2.711 -7.641 1.00 0.00 C +HETATM 342 C6 RA3 B 3 -2.446 2.592 -6.259 1.00 0.00 C +HETATM 343 N6 RA3 B 3 -1.536 2.090 -5.418 1.00 0.00 N +HETATM 344 H61 RA3 B 3 -1.796 2.113 -4.486 1.00 0.00 H +HETATM 345 H62 RA3 B 3 -0.640 1.728 -5.757 1.00 0.00 H +HETATM 346 N1 RA3 B 3 -3.537 3.026 -5.593 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -4.537 3.473 -6.343 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -5.420 3.621 -5.799 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -4.647 3.516 -7.639 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -3.486 3.154 -8.246 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.127 4.165 -12.708 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -2.104 3.731 -12.551 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.687 4.664 -11.373 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.864 5.022 -10.748 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -4.798 5.563 -11.468 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -4.498 6.251 -12.012 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -2.901 5.176 -13.729 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -2.555 4.710 -14.480 1.00 0.00 H +TER 359 RA3 B 3 +HETATM 360 H5T RC5 C 1 -5.452 -7.871 14.104 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.979 -8.416 13.473 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -4.372 -7.604 12.474 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -4.762 -6.609 12.569 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -4.533 -7.942 11.437 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.831 -7.627 12.613 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.561 -7.943 13.634 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.117 -8.428 11.734 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.767 -7.948 11.530 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.063 -8.757 11.724 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.546 -7.545 10.076 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.550 -6.230 9.628 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.607 -5.335 10.259 1.00 0.00 H +HETATM 373 C5 RC5 C 1 -0.316 -6.055 8.315 1.00 0.00 C +HETATM 374 H5 RC5 C 1 -0.298 -5.061 7.947 1.00 0.00 H +HETATM 375 C4 RC5 C 1 -0.213 -7.146 7.410 1.00 0.00 C +HETATM 376 N4 RC5 C 1 -0.047 -6.880 6.168 1.00 0.00 N +HETATM 377 H41 RC5 C 1 -0.121 -7.547 5.431 1.00 0.00 H +HETATM 378 H42 RC5 C 1 -0.092 -5.885 5.971 1.00 0.00 H +HETATM 379 N3 RC5 C 1 -0.216 -8.407 7.826 1.00 0.00 N +HETATM 380 C2 RC5 C 1 -0.354 -8.604 9.197 1.00 0.00 C +HETATM 381 O2 RC5 C 1 -0.254 -9.789 9.635 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -2.143 -6.313 12.417 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -2.379 -6.027 11.445 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.639 -6.745 12.511 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 -0.011 -6.016 12.066 1.00 0.00 H +HETATM 386 O2' RC5 C 1 -0.059 -7.353 13.679 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.094 -6.612 14.270 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -2.519 -5.302 13.324 1.00 0.00 O +HETATM 389 P RC C 2 -2.183 -3.787 13.014 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.760 -3.609 12.908 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.843 -3.002 14.110 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.792 -3.417 11.608 1.00 0.00 O +HETATM 393 C5' RC C 2 -2.046 -2.728 10.569 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -1.149 -3.253 10.294 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -1.733 -1.760 11.012 1.00 0.00 H +HETATM 396 C4' RC C 2 -2.986 -2.609 9.347 1.00 0.00 C +HETATM 397 H4' RC C 2 -3.738 -3.436 9.331 1.00 0.00 H +HETATM 398 O4' RC C 2 -3.712 -1.400 9.652 1.00 0.00 O +HETATM 399 C1' RC C 2 -4.227 -0.886 8.374 1.00 0.00 C +HETATM 400 H1' RC C 2 -5.284 -1.026 8.385 1.00 0.00 H +HETATM 401 N1 RC C 2 -3.875 0.540 8.102 1.00 0.00 N +HETATM 402 C6 RC C 2 -2.986 0.865 7.055 1.00 0.00 C +HETATM 403 H6 RC C 2 -2.524 0.071 6.446 1.00 0.00 H +HETATM 404 C5 RC C 2 -2.813 2.073 6.565 1.00 0.00 C +HETATM 405 H5 RC C 2 -2.310 2.287 5.664 1.00 0.00 H +HETATM 406 C4 RC C 2 -3.534 3.120 7.295 1.00 0.00 C +HETATM 407 N4 RC C 2 -3.594 4.377 6.863 1.00 0.00 N +HETATM 408 H41 RC C 2 -4.438 4.817 7.139 1.00 0.00 H +HETATM 409 H42 RC C 2 -3.166 4.527 5.931 1.00 0.00 H +HETATM 410 N3 RC C 2 -4.309 2.835 8.339 1.00 0.00 N +HETATM 411 C2 RC C 2 -4.560 1.555 8.795 1.00 0.00 C +HETATM 412 O2 RC C 2 -5.402 1.332 9.687 1.00 0.00 O +HETATM 413 C3' RC C 2 -2.462 -2.378 7.904 1.00 0.00 C +HETATM 414 H3' RC C 2 -1.772 -1.580 8.006 1.00 0.00 H +HETATM 415 C2' RC C 2 -3.756 -1.910 7.306 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -3.614 -1.542 6.342 1.00 0.00 H +HETATM 417 O2' RC C 2 -4.658 -2.947 7.074 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -4.448 -3.697 7.639 1.00 0.00 H +HETATM 419 O3' RC C 2 -1.964 -3.415 7.062 1.00 0.00 O +HETATM 420 P RC3 C 3 -0.832 -3.128 5.957 1.00 0.00 P +HETATM 421 O1P RC3 C 3 -0.621 -4.328 5.204 1.00 0.00 O +HETATM 422 O2P RC3 C 3 0.359 -2.617 6.638 1.00 0.00 O +HETATM 423 O5' RC3 C 3 -1.380 -2.095 4.890 1.00 0.00 O +HETATM 424 C5' RC3 C 3 -0.642 -0.903 4.542 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 0.373 -1.111 4.283 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 -0.586 -0.131 5.358 1.00 0.00 H +HETATM 427 C4' RC3 C 3 -1.333 -0.182 3.329 1.00 0.00 C +HETATM 428 H4' RC3 C 3 -1.112 0.849 3.422 1.00 0.00 H +HETATM 429 O4' RC3 C 3 -0.922 -0.561 2.039 1.00 0.00 O +HETATM 430 C1' RC3 C 3 -1.758 0.121 1.154 1.00 0.00 C +HETATM 431 H1' RC3 C 3 -1.669 1.167 1.361 1.00 0.00 H +HETATM 432 N1 RC3 C 3 -1.462 -0.195 -0.268 1.00 0.00 N +HETATM 433 C6 RC3 C 3 -1.148 -1.499 -0.582 1.00 0.00 C +HETATM 434 H6 RC3 C 3 -1.438 -2.299 0.080 1.00 0.00 H +HETATM 435 C5 RC3 C 3 -0.765 -1.805 -1.818 1.00 0.00 C +HETATM 436 H5 RC3 C 3 -0.489 -2.860 -2.040 1.00 0.00 H +HETATM 437 C4 RC3 C 3 -0.570 -0.720 -2.727 1.00 0.00 C +HETATM 438 N4 RC3 C 3 -0.021 -0.920 -3.884 1.00 0.00 N +HETATM 439 H41 RC3 C 3 0.326 -0.177 -4.405 1.00 0.00 H +HETATM 440 H42 RC3 C 3 0.266 -1.905 -3.991 1.00 0.00 H +HETATM 441 N3 RC3 C 3 -0.907 0.491 -2.440 1.00 0.00 N +HETATM 442 C2 RC3 C 3 -1.377 0.830 -1.230 1.00 0.00 C +HETATM 443 O2 RC3 C 3 -1.798 1.955 -1.028 1.00 0.00 O +HETATM 444 C3' RC3 C 3 -2.849 -0.168 3.168 1.00 0.00 C +HETATM 445 H3' RC3 C 3 -3.333 -0.949 3.777 1.00 0.00 H +HETATM 446 C2' RC3 C 3 -3.145 -0.371 1.619 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 -3.360 -1.433 1.364 1.00 0.00 H +HETATM 448 O2' RC3 C 3 -4.179 0.438 1.066 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 -3.689 1.094 0.599 1.00 0.00 H +HETATM 450 O3' RC3 C 3 -3.205 1.081 3.697 1.00 0.00 O +HETATM 451 H3T RC3 C 3 -2.881 1.248 4.564 1.00 0.00 H +TER 452 RC3 C 3 +HETATM 453 H5T RG5 D 1 1.422 -3.516 -5.594 1.00 0.00 H +HETATM 454 O5' RG5 D 1 1.375 -3.440 -4.630 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.576 -3.066 -3.889 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 2.181 -2.382 -3.196 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.280 -2.607 -4.544 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.224 -4.320 -3.281 1.00 0.00 C +HETATM 459 H4' RG5 D 1 4.262 -4.242 -3.028 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.565 -4.523 -2.031 1.00 0.00 O +HETATM 461 C1' RG5 D 1 2.861 -5.896 -1.716 1.00 0.00 C +HETATM 462 H1' RG5 D 1 3.840 -6.156 -1.533 1.00 0.00 H +HETATM 463 N9 RG5 D 1 1.995 -6.453 -0.603 1.00 0.00 N +HETATM 464 C8 RG5 D 1 1.952 -7.812 -0.337 1.00 0.00 C +HETATM 465 H8 RG5 D 1 2.395 -8.630 -0.913 1.00 0.00 H +HETATM 466 N7 RG5 D 1 1.385 -8.118 0.790 1.00 0.00 N +HETATM 467 C5 RG5 D 1 0.963 -6.916 1.267 1.00 0.00 C +HETATM 468 C6 RG5 D 1 0.286 -6.698 2.519 1.00 0.00 C +HETATM 469 O6 RG5 D 1 -0.072 -7.524 3.364 1.00 0.00 O +HETATM 470 N1 RG5 D 1 -0.094 -5.392 2.705 1.00 0.00 N +HETATM 471 H1 RG5 D 1 -0.555 -5.208 3.597 1.00 0.00 H +HETATM 472 C2 RG5 D 1 0.379 -4.348 1.926 1.00 0.00 C +HETATM 473 N2 RG5 D 1 0.034 -3.152 2.458 1.00 0.00 N +HETATM 474 H21 RG5 D 1 0.324 -2.258 2.020 1.00 0.00 H +HETATM 475 H22 RG5 D 1 -0.451 -3.231 3.335 1.00 0.00 H +HETATM 476 N3 RG5 D 1 1.119 -4.536 0.771 1.00 0.00 N +HETATM 477 C4 RG5 D 1 1.386 -5.869 0.486 1.00 0.00 C +HETATM 478 C3' RG5 D 1 3.236 -5.642 -4.091 1.00 0.00 C +HETATM 479 H3' RG5 D 1 2.578 -5.598 -4.995 1.00 0.00 H +HETATM 480 C2' RG5 D 1 2.584 -6.609 -3.081 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 1.528 -6.595 -3.337 1.00 0.00 H +HETATM 482 O2' RG5 D 1 3.011 -8.007 -3.129 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 2.994 -8.309 -4.065 1.00 0.00 H +HETATM 484 O3' RG5 D 1 4.576 -6.081 -4.269 1.00 0.00 O +HETATM 485 P RG D 2 5.306 -5.853 -5.608 1.00 0.00 P +HETATM 486 O1P RG D 2 4.319 -6.157 -6.672 1.00 0.00 O +HETATM 487 O2P RG D 2 6.567 -6.615 -5.466 1.00 0.00 O +HETATM 488 O5' RG D 2 5.640 -4.288 -5.820 1.00 0.00 O +HETATM 489 C5' RG D 2 6.772 -3.656 -5.264 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.677 -4.007 -5.739 1.00 0.00 H +HETATM 491 H5'2 RG D 2 6.906 -3.922 -4.227 1.00 0.00 H +HETATM 492 C4' RG D 2 6.706 -2.129 -5.425 1.00 0.00 C +HETATM 493 H4' RG D 2 6.348 -1.828 -6.394 1.00 0.00 H +HETATM 494 O4' RG D 2 5.759 -1.521 -4.492 1.00 0.00 O +HETATM 495 C1' RG D 2 6.539 -1.021 -3.405 1.00 0.00 C +HETATM 496 H1' RG D 2 5.916 -0.154 -3.028 1.00 0.00 H +HETATM 497 N9 RG D 2 6.627 -2.007 -2.319 1.00 0.00 N +HETATM 498 C8 RG D 2 7.692 -2.839 -2.074 1.00 0.00 C +HETATM 499 H8 RG D 2 8.612 -2.740 -2.636 1.00 0.00 H +HETATM 500 N7 RG D 2 7.514 -3.600 -1.028 1.00 0.00 N +HETATM 501 C5 RG D 2 6.163 -3.394 -0.646 1.00 0.00 C +HETATM 502 C6 RG D 2 5.315 -3.975 0.347 1.00 0.00 C +HETATM 503 O6 RG D 2 5.678 -4.890 1.153 1.00 0.00 O +HETATM 504 N1 RG D 2 4.054 -3.400 0.479 1.00 0.00 N +HETATM 505 H1 RG D 2 3.460 -3.735 1.190 1.00 0.00 H +HETATM 506 C2 RG D 2 3.663 -2.375 -0.303 1.00 0.00 C +HETATM 507 N2 RG D 2 2.386 -2.033 -0.172 1.00 0.00 N +HETATM 508 H21 RG D 2 1.750 -2.670 0.235 1.00 0.00 H +HETATM 509 H22 RG D 2 2.187 -1.158 -0.607 1.00 0.00 H +HETATM 510 N3 RG D 2 4.407 -1.727 -1.240 1.00 0.00 N +HETATM 511 C4 RG D 2 5.639 -2.320 -1.356 1.00 0.00 C +HETATM 512 C3' RG D 2 8.085 -1.507 -5.178 1.00 0.00 C +HETATM 513 H3' RG D 2 8.769 -2.255 -4.896 1.00 0.00 H +HETATM 514 C2' RG D 2 7.866 -0.551 -3.915 1.00 0.00 C +HETATM 515 H2'1 RG D 2 8.689 -0.659 -3.258 1.00 0.00 H +HETATM 516 O2' RG D 2 7.806 0.870 -4.284 1.00 0.00 O +HETATM 517 HO'2 RG D 2 7.143 1.380 -3.772 1.00 0.00 H +HETATM 518 O3' RG D 2 8.595 -0.881 -6.366 1.00 0.00 O +HETATM 519 P RG3 D 3 9.650 -1.638 -7.395 1.00 0.00 P +HETATM 520 O1P RG3 D 3 9.744 -3.090 -7.151 1.00 0.00 O +HETATM 521 O2P RG3 D 3 10.881 -0.853 -7.359 1.00 0.00 O +HETATM 522 O5' RG3 D 3 8.833 -1.483 -8.867 1.00 0.00 O +HETATM 523 C5' RG3 D 3 7.463 -1.900 -9.044 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.765 -1.158 -8.768 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 7.202 -2.815 -8.483 1.00 0.00 H +HETATM 526 C4' RG3 D 3 7.312 -2.265 -10.530 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.811 -3.183 -10.774 1.00 0.00 H +HETATM 528 O4' RG3 D 3 5.895 -2.497 -10.668 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.240 -1.273 -11.044 1.00 0.00 C +HETATM 530 H1' RG3 D 3 4.621 -1.382 -11.900 1.00 0.00 H +HETATM 531 N9 RG3 D 3 4.321 -0.598 -10.086 1.00 0.00 N +HETATM 532 C8 RG3 D 3 3.822 0.674 -10.158 1.00 0.00 C +HETATM 533 H8 RG3 D 3 4.111 1.235 -11.011 1.00 0.00 H +HETATM 534 N7 RG3 D 3 3.013 0.990 -9.220 1.00 0.00 N +HETATM 535 C5 RG3 D 3 2.891 -0.211 -8.417 1.00 0.00 C +HETATM 536 C6 RG3 D 3 2.080 -0.531 -7.282 1.00 0.00 C +HETATM 537 O6 RG3 D 3 1.301 0.178 -6.606 1.00 0.00 O +HETATM 538 N1 RG3 D 3 2.214 -1.826 -6.939 1.00 0.00 N +HETATM 539 H1 RG3 D 3 1.667 -2.152 -6.112 1.00 0.00 H +HETATM 540 C2 RG3 D 3 2.907 -2.767 -7.592 1.00 0.00 C +HETATM 541 N2 RG3 D 3 2.791 -3.956 -7.046 1.00 0.00 N +HETATM 542 H21 RG3 D 3 2.170 -4.161 -6.229 1.00 0.00 H +HETATM 543 H22 RG3 D 3 3.496 -4.695 -7.199 1.00 0.00 H +HETATM 544 N3 RG3 D 3 3.624 -2.516 -8.728 1.00 0.00 N +HETATM 545 C4 RG3 D 3 3.604 -1.191 -9.042 1.00 0.00 C +HETATM 546 C3' RG3 D 3 7.589 -1.176 -11.548 1.00 0.00 C +HETATM 547 H3' RG3 D 3 8.456 -0.553 -11.282 1.00 0.00 H +HETATM 548 C2' RG3 D 3 6.262 -0.353 -11.599 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 6.305 0.453 -10.856 1.00 0.00 H +HETATM 550 O2' RG3 D 3 5.878 0.166 -12.847 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 6.700 0.177 -13.330 1.00 0.00 H +HETATM 552 O3' RG3 D 3 7.835 -1.773 -12.820 1.00 0.00 O +HETATM 553 H3T RG3 D 3 7.653 -1.075 -13.469 1.00 0.00 H +TER 554 RG3 D 3 +HETATM 555 H5T RU5 E 1 8.765 -1.498 3.491 1.00 0.00 H +HETATM 556 O5' RU5 E 1 8.758 -1.296 4.446 1.00 0.00 O +HETATM 557 C5' RU5 E 1 8.252 -0.004 4.519 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 7.511 0.113 3.717 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.108 0.661 4.327 1.00 0.00 H +HETATM 560 C4' RU5 E 1 7.692 0.409 5.957 1.00 0.00 C +HETATM 561 H4' RU5 E 1 7.724 1.492 5.993 1.00 0.00 H +HETATM 562 O4' RU5 E 1 6.268 -0.012 5.902 1.00 0.00 O +HETATM 563 C1' RU5 E 1 6.173 -1.092 6.751 1.00 0.00 C +HETATM 564 H1' RU5 E 1 5.717 -0.703 7.709 1.00 0.00 H +HETATM 565 N1 RU5 E 1 5.207 -2.082 6.163 1.00 0.00 N +HETATM 566 C6 RU5 E 1 5.506 -2.678 4.980 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.529 -2.488 4.463 1.00 0.00 H +HETATM 568 C5 RU5 E 1 4.550 -3.418 4.320 1.00 0.00 C +HETATM 569 H5 RU5 E 1 4.782 -3.943 3.408 1.00 0.00 H +HETATM 570 C4 RU5 E 1 3.271 -3.594 4.786 1.00 0.00 C +HETATM 571 O4 RU5 E 1 2.457 -4.239 4.139 1.00 0.00 O +HETATM 572 N3 RU5 E 1 2.958 -2.984 5.952 1.00 0.00 N +HETATM 573 H3 RU5 E 1 2.051 -3.117 6.374 1.00 0.00 H +HETATM 574 C2 RU5 E 1 3.919 -2.271 6.693 1.00 0.00 C +HETATM 575 O2 RU5 E 1 3.557 -1.813 7.771 1.00 0.00 O +HETATM 576 C3' RU5 E 1 8.438 -0.300 7.109 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.425 -0.493 6.742 1.00 0.00 H +HETATM 578 C2' RU5 E 1 7.570 -1.582 7.165 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 8.033 -2.294 6.443 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.479 -2.169 8.443 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 6.974 -1.543 9.000 1.00 0.00 H +HETATM 582 O3' RU5 E 1 8.494 0.457 8.305 1.00 0.00 O +HETATM 583 P RU E 2 9.521 1.610 8.532 1.00 0.00 P +HETATM 584 O1P RU E 2 10.934 1.167 8.196 1.00 0.00 O +HETATM 585 O2P RU E 2 9.334 2.201 9.871 1.00 0.00 O +HETATM 586 O5' RU E 2 9.196 2.806 7.611 1.00 0.00 O +HETATM 587 C5' RU E 2 9.828 3.038 6.345 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.770 2.059 5.778 1.00 0.00 H +HETATM 589 H5'2 RU E 2 10.821 3.389 6.514 1.00 0.00 H +HETATM 590 C4' RU E 2 9.041 4.104 5.577 1.00 0.00 C +HETATM 591 H4' RU E 2 8.679 4.789 6.282 1.00 0.00 H +HETATM 592 O4' RU E 2 7.794 3.621 4.905 1.00 0.00 O +HETATM 593 C1' RU E 2 8.082 3.495 3.517 1.00 0.00 C +HETATM 594 H1' RU E 2 8.032 2.459 3.161 1.00 0.00 H +HETATM 595 N1 RU E 2 7.003 4.209 2.762 1.00 0.00 N +HETATM 596 C6 RU E 2 6.232 3.481 1.906 1.00 0.00 C +HETATM 597 H6 RU E 2 6.323 2.423 1.829 1.00 0.00 H +HETATM 598 C5 RU E 2 5.195 4.003 1.183 1.00 0.00 C +HETATM 599 H5 RU E 2 4.593 3.335 0.679 1.00 0.00 H +HETATM 600 C4 RU E 2 4.837 5.416 1.281 1.00 0.00 C +HETATM 601 O4 RU E 2 3.947 6.044 0.729 1.00 0.00 O +HETATM 602 N3 RU E 2 5.641 6.089 2.137 1.00 0.00 N +HETATM 603 H3 RU E 2 5.526 7.091 2.229 1.00 0.00 H +HETATM 604 C2 RU E 2 6.725 5.591 2.869 1.00 0.00 C +HETATM 605 O2 RU E 2 7.250 6.416 3.660 1.00 0.00 O +HETATM 606 C3' RU E 2 9.877 4.874 4.486 1.00 0.00 C +HETATM 607 H3' RU E 2 9.378 5.767 4.201 1.00 0.00 H +HETATM 608 C2' RU E 2 9.556 3.930 3.318 1.00 0.00 C +HETATM 609 H2'1 RU E 2 9.741 4.457 2.297 1.00 0.00 H +HETATM 610 O2' RU E 2 10.302 2.689 3.383 1.00 0.00 O +HETATM 611 HO'2 RU E 2 10.113 2.206 2.590 1.00 0.00 H +HETATM 612 O3' RU E 2 11.165 5.357 4.830 1.00 0.00 O +HETATM 613 P RU3 E 3 11.944 6.530 4.002 1.00 0.00 P +HETATM 614 O1P RU3 E 3 13.350 6.525 4.481 1.00 0.00 O +HETATM 615 O2P RU3 E 3 11.181 7.754 4.168 1.00 0.00 O +HETATM 616 O5' RU3 E 3 12.116 6.257 2.380 1.00 0.00 O +HETATM 617 C5' RU3 E 3 11.049 6.575 1.356 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 11.028 7.643 1.157 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 10.058 6.365 1.781 1.00 0.00 H +HETATM 620 C4' RU3 E 3 11.071 5.668 0.138 1.00 0.00 C +HETATM 621 H4' RU3 E 3 11.841 4.992 0.389 1.00 0.00 H +HETATM 622 O4' RU3 E 3 9.784 5.071 -0.058 1.00 0.00 O +HETATM 623 C1' RU3 E 3 9.529 4.959 -1.431 1.00 0.00 C +HETATM 624 H1' RU3 E 3 9.860 3.975 -1.783 1.00 0.00 H +HETATM 625 N1 RU3 E 3 8.058 5.019 -1.638 1.00 0.00 N +HETATM 626 C6 RU3 E 3 7.463 4.109 -2.466 1.00 0.00 C +HETATM 627 H6 RU3 E 3 8.049 3.186 -2.692 1.00 0.00 H +HETATM 628 C5 RU3 E 3 6.163 4.265 -2.913 1.00 0.00 C +HETATM 629 H5 RU3 E 3 5.733 3.490 -3.515 1.00 0.00 H +HETATM 630 C4 RU3 E 3 5.342 5.377 -2.399 1.00 0.00 C +HETATM 631 O4 RU3 E 3 4.216 5.661 -2.767 1.00 0.00 O +HETATM 632 N3 RU3 E 3 6.004 6.222 -1.536 1.00 0.00 N +HETATM 633 H3 RU3 E 3 5.465 6.975 -1.193 1.00 0.00 H +HETATM 634 C2 RU3 E 3 7.348 6.156 -1.191 1.00 0.00 C +HETATM 635 O2 RU3 E 3 7.804 7.096 -0.673 1.00 0.00 O +HETATM 636 C3' RU3 E 3 11.436 6.337 -1.148 1.00 0.00 C +HETATM 637 H3' RU3 E 3 11.357 7.412 -0.963 1.00 0.00 H +HETATM 638 C2' RU3 E 3 10.327 5.982 -2.213 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 9.750 6.882 -2.356 1.00 0.00 H +HETATM 640 O2' RU3 E 3 10.734 5.598 -3.522 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 11.302 6.352 -3.789 1.00 0.00 H +HETATM 642 O3' RU3 E 3 12.793 6.024 -1.449 1.00 0.00 O +HETATM 643 H3T RU3 E 3 12.860 5.091 -1.459 1.00 0.00 H +TER 644 RU3 E 3 +HETATM 645 H5T RAN F 1 9.475 -14.913 7.993 1.00 0.00 H +HETATM 646 O5' RAN F 1 10.162 -14.262 8.196 1.00 0.00 O +HETATM 647 C5' RAN F 1 9.645 -12.972 7.882 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 8.795 -12.719 8.516 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 9.315 -13.090 6.827 1.00 0.00 H +HETATM 650 C4' RAN F 1 10.706 -11.812 7.983 1.00 0.00 C +HETATM 651 H4' RAN F 1 11.487 -12.146 7.293 1.00 0.00 H +HETATM 652 O4' RAN F 1 10.322 -10.554 7.336 1.00 0.00 O +HETATM 653 C1' RAN F 1 10.719 -9.475 8.186 1.00 0.00 C +HETATM 654 H1' RAN F 1 11.705 -9.147 7.861 1.00 0.00 H +HETATM 655 N9 RAN F 1 9.826 -8.217 8.213 1.00 0.00 N +HETATM 656 C8 RAN F 1 9.981 -7.096 8.974 1.00 0.00 C +HETATM 657 H8 RAN F 1 10.717 -7.035 9.836 1.00 0.00 H +HETATM 658 N7 RAN F 1 9.126 -6.190 8.792 1.00 0.00 N +HETATM 659 C5 RAN F 1 8.380 -6.702 7.738 1.00 0.00 C +HETATM 660 C6 RAN F 1 7.366 -6.137 6.930 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.798 -4.968 7.115 1.00 0.00 N +HETATM 662 H61 RAN F 1 6.093 -4.696 6.418 1.00 0.00 H +HETATM 663 H62 RAN F 1 7.166 -4.367 7.840 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.796 -6.793 5.978 1.00 0.00 N +HETATM 665 C2 RAN F 1 7.372 -7.933 5.632 1.00 0.00 C +HETATM 666 H2 RAN F 1 7.042 -8.543 4.757 1.00 0.00 H +HETATM 667 N3 RAN F 1 8.328 -8.605 6.262 1.00 0.00 N +HETATM 668 C4 RAN F 1 8.817 -7.939 7.358 1.00 0.00 C +HETATM 669 C3' RAN F 1 11.348 -11.430 9.267 1.00 0.00 C +HETATM 670 H3' RAN F 1 10.957 -12.108 10.071 1.00 0.00 H +HETATM 671 C2' RAN F 1 10.804 -10.045 9.570 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 9.818 -10.118 9.939 1.00 0.00 H +HETATM 673 O2' RAN F 1 11.570 -9.245 10.568 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.996 -9.116 11.357 1.00 0.00 H +HETATM 675 O3' RAN F 1 12.817 -11.521 9.214 1.00 0.00 O +HETATM 676 H3T RAN F 1 13.119 -12.063 8.525 1.00 0.00 H +TER 677 RAN F 1 +HETATM 678 H5T RCN G 1 6.918 11.971 13.673 1.00 0.00 H +HETATM 679 O5' RCN G 1 7.661 11.594 14.060 1.00 0.00 O +HETATM 680 C5' RCN G 1 8.298 10.795 13.035 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 9.185 11.288 12.711 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 7.706 10.704 12.096 1.00 0.00 H +HETATM 683 C4' RCN G 1 8.502 9.327 13.593 1.00 0.00 C +HETATM 684 H4' RCN G 1 7.958 9.129 14.490 1.00 0.00 H +HETATM 685 O4' RCN G 1 7.980 8.418 12.651 1.00 0.00 O +HETATM 686 C1' RCN G 1 8.947 7.431 12.339 1.00 0.00 C +HETATM 687 H1' RCN G 1 8.611 6.394 12.602 1.00 0.00 H +HETATM 688 N1 RCN G 1 9.239 7.323 10.824 1.00 0.00 N +HETATM 689 C6 RCN G 1 8.988 6.183 10.097 1.00 0.00 C +HETATM 690 H6 RCN G 1 8.641 5.269 10.630 1.00 0.00 H +HETATM 691 C5 RCN G 1 9.298 6.105 8.763 1.00 0.00 C +HETATM 692 H5 RCN G 1 9.135 5.123 8.278 1.00 0.00 H +HETATM 693 C4 RCN G 1 9.937 7.217 8.211 1.00 0.00 C +HETATM 694 N4 RCN G 1 10.247 7.177 6.997 1.00 0.00 N +HETATM 695 H41 RCN G 1 10.618 7.994 6.458 1.00 0.00 H +HETATM 696 H42 RCN G 1 10.103 6.333 6.472 1.00 0.00 H +HETATM 697 N3 RCN G 1 10.202 8.346 8.894 1.00 0.00 N +HETATM 698 C2 RCN G 1 9.860 8.449 10.189 1.00 0.00 C +HETATM 699 O2 RCN G 1 10.068 9.509 10.851 1.00 0.00 O +HETATM 700 C3' RCN G 1 10.034 8.981 13.823 1.00 0.00 C +HETATM 701 H3' RCN G 1 10.549 9.675 13.119 1.00 0.00 H +HETATM 702 C2' RCN G 1 10.135 7.500 13.279 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 10.968 7.441 12.569 1.00 0.00 H +HETATM 704 O2' RCN G 1 10.286 6.427 14.162 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 11.021 6.618 14.713 1.00 0.00 H +HETATM 706 O3' RCN G 1 10.523 9.156 15.153 1.00 0.00 O +HETATM 707 H3T RCN G 1 9.808 9.536 15.649 1.00 0.00 H +TER 708 RCN G 1 +HETATM 709 H5T RGN H 1 10.033 -13.370 -9.716 1.00 0.00 H +HETATM 710 O5' RGN H 1 10.376 -13.396 -8.772 1.00 0.00 O +HETATM 711 C5' RGN H 1 9.478 -12.749 -7.918 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 8.528 -13.047 -8.237 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 9.517 -11.629 -7.963 1.00 0.00 H +HETATM 714 C4' RGN H 1 9.745 -13.097 -6.415 1.00 0.00 C +HETATM 715 H4' RGN H 1 10.635 -12.540 -6.050 1.00 0.00 H +HETATM 716 O4' RGN H 1 8.680 -12.580 -5.630 1.00 0.00 O +HETATM 717 C1' RGN H 1 8.253 -13.579 -4.711 1.00 0.00 C +HETATM 718 H1' RGN H 1 8.872 -13.568 -3.855 1.00 0.00 H +HETATM 719 N9 RGN H 1 6.852 -13.498 -4.207 1.00 0.00 N +HETATM 720 C8 RGN H 1 6.138 -14.515 -3.629 1.00 0.00 C +HETATM 721 H8 RGN H 1 6.451 -15.540 -3.553 1.00 0.00 H +HETATM 722 N7 RGN H 1 4.827 -14.238 -3.446 1.00 0.00 N +HETATM 723 C5 RGN H 1 4.825 -12.852 -3.655 1.00 0.00 C +HETATM 724 C6 RGN H 1 3.807 -11.833 -3.327 1.00 0.00 C +HETATM 725 O6 RGN H 1 2.643 -11.899 -3.010 1.00 0.00 O +HETATM 726 N1 RGN H 1 4.251 -10.572 -3.440 1.00 0.00 N +HETATM 727 H1 RGN H 1 3.463 -9.882 -3.526 1.00 0.00 H +HETATM 728 C2 RGN H 1 5.410 -10.235 -3.903 1.00 0.00 C +HETATM 729 N2 RGN H 1 5.498 -9.009 -4.202 1.00 0.00 N +HETATM 730 H21 RGN H 1 4.704 -8.424 -3.978 1.00 0.00 H +HETATM 731 H22 RGN H 1 6.167 -8.641 -4.795 1.00 0.00 H +HETATM 732 N3 RGN H 1 6.374 -11.021 -4.275 1.00 0.00 N +HETATM 733 C4 RGN H 1 6.078 -12.400 -4.040 1.00 0.00 C +HETATM 734 C3' RGN H 1 9.901 -14.601 -6.164 1.00 0.00 C +HETATM 735 H3' RGN H 1 9.932 -15.160 -7.082 1.00 0.00 H +HETATM 736 C2' RGN H 1 8.577 -14.903 -5.392 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 7.870 -15.239 -6.137 1.00 0.00 H +HETATM 738 O2' RGN H 1 8.761 -15.953 -4.475 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 7.875 -16.205 -4.191 1.00 0.00 H +HETATM 740 O3' RGN H 1 11.125 -14.875 -5.452 1.00 0.00 O +HETATM 741 H3T RGN H 1 11.110 -14.566 -4.525 1.00 0.00 H +TER 742 RGN H 1 +HETATM 743 H5T RUN I 1 15.264 6.371 -10.686 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.537 6.430 -9.770 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.825 5.328 -9.177 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.094 4.391 -9.658 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.787 5.459 -9.296 1.00 0.00 H +HETATM 748 C4' RUN I 1 15.097 5.012 -7.646 1.00 0.00 C +HETATM 749 H4' RUN I 1 15.619 5.821 -7.198 1.00 0.00 H +HETATM 750 O4' RUN I 1 13.811 4.888 -6.973 1.00 0.00 O +HETATM 751 C1' RUN I 1 14.050 4.229 -5.766 1.00 0.00 C +HETATM 752 H1' RUN I 1 14.193 4.923 -4.956 1.00 0.00 H +HETATM 753 N1 RUN I 1 13.066 3.099 -5.439 1.00 0.00 N +HETATM 754 C6 RUN I 1 12.537 3.117 -4.162 1.00 0.00 C +HETATM 755 H6 RUN I 1 12.621 4.056 -3.550 1.00 0.00 H +HETATM 756 C5 RUN I 1 11.978 1.976 -3.576 1.00 0.00 C +HETATM 757 H5 RUN I 1 11.622 2.029 -2.556 1.00 0.00 H +HETATM 758 C4 RUN I 1 11.969 0.750 -4.330 1.00 0.00 C +HETATM 759 O4 RUN I 1 11.827 -0.363 -3.867 1.00 0.00 O +HETATM 760 N3 RUN I 1 12.284 0.889 -5.732 1.00 0.00 N +HETATM 761 H3 RUN I 1 12.082 0.113 -6.325 1.00 0.00 H +HETATM 762 C2 RUN I 1 12.930 1.961 -6.310 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.303 2.001 -7.478 1.00 0.00 O +HETATM 764 C3' RUN I 1 15.917 3.756 -7.374 1.00 0.00 C +HETATM 765 H3' RUN I 1 15.519 2.945 -7.935 1.00 0.00 H +HETATM 766 C2' RUN I 1 15.459 3.589 -5.945 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 15.373 2.485 -5.721 1.00 0.00 H +HETATM 768 O2' RUN I 1 16.383 4.092 -4.924 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 16.090 3.652 -4.069 1.00 0.00 H +HETATM 770 O3' RUN I 1 17.330 3.845 -7.706 1.00 0.00 O +HETATM 771 H3T RUN I 1 17.528 4.558 -8.333 1.00 0.00 H +TER 772 RUN I 1 +ENDMDL +MODEL 5 +HETATM 1 H5T RA5 A 1 -10.088 -14.498 1.104 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -10.130 -14.026 1.928 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -10.399 -12.606 1.659 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -11.356 -12.452 1.165 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -9.584 -12.239 1.031 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -10.603 -11.813 3.030 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -10.927 -12.601 3.815 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -9.397 -11.227 3.541 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -9.752 -10.171 4.383 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -9.565 -10.594 5.419 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -8.925 -8.980 4.124 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -8.929 -8.095 3.059 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -9.604 -8.233 2.182 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -8.078 -7.109 3.192 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -7.523 -7.312 4.452 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -6.766 -6.480 5.295 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.379 -5.217 4.992 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.984 -4.561 5.678 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.696 -4.738 4.120 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.457 -6.909 6.545 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -7.016 -8.030 6.933 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -6.829 -8.281 7.930 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -7.876 -8.847 6.296 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -8.074 -8.421 5.051 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -11.610 -10.715 2.965 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -11.543 -10.110 2.027 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -11.252 -9.931 4.207 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -11.455 -8.876 4.098 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -11.722 -10.427 5.460 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -11.465 -9.773 6.104 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -12.929 -11.295 3.002 1.00 0.00 O +HETATM 32 P RA A 2 -14.047 -11.226 1.820 1.00 0.00 P +HETATM 33 O1P RA A 2 -15.146 -12.084 2.248 1.00 0.00 O +HETATM 34 O2P RA A 2 -13.440 -11.465 0.480 1.00 0.00 O +HETATM 35 O5' RA A 2 -14.720 -9.719 1.857 1.00 0.00 O +HETATM 36 C5' RA A 2 -14.192 -8.524 1.147 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -13.188 -8.173 1.562 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -14.013 -8.794 0.123 1.00 0.00 H +HETATM 39 C4' RA A 2 -15.142 -7.344 1.148 1.00 0.00 C +HETATM 40 H4' RA A 2 -16.121 -7.754 1.320 1.00 0.00 H +HETATM 41 O4' RA A 2 -14.771 -6.493 2.168 1.00 0.00 O +HETATM 42 C1' RA A 2 -15.585 -5.274 2.071 1.00 0.00 C +HETATM 43 H1' RA A 2 -16.395 -5.337 2.789 1.00 0.00 H +HETATM 44 N9 RA A 2 -14.830 -4.037 2.436 1.00 0.00 N +HETATM 45 C8 RA A 2 -13.475 -3.821 2.382 1.00 0.00 C +HETATM 46 H8 RA A 2 -12.823 -4.513 1.898 1.00 0.00 H +HETATM 47 N7 RA A 2 -13.007 -2.765 3.021 1.00 0.00 N +HETATM 48 C5 RA A 2 -14.221 -2.156 3.393 1.00 0.00 C +HETATM 49 C6 RA A 2 -14.571 -0.826 3.849 1.00 0.00 C +HETATM 50 N6 RA A 2 -13.713 0.090 4.275 1.00 0.00 N +HETATM 51 H61 RA A 2 -14.092 1.012 4.251 1.00 0.00 H +HETATM 52 H62 RA A 2 -12.804 0.125 3.878 1.00 0.00 H +HETATM 53 N1 RA A 2 -15.850 -0.480 4.035 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.771 -1.251 3.632 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.787 -0.868 3.694 1.00 0.00 H +HETATM 56 N3 RA A 2 -16.633 -2.560 3.228 1.00 0.00 N +HETATM 57 C4 RA A 2 -15.320 -2.944 3.097 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.254 -6.388 -0.008 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.291 -5.968 -0.241 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.174 -5.356 0.650 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.118 -4.387 0.150 1.00 0.00 H +HETATM 62 O2' RA A 2 -17.512 -5.845 0.987 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -17.952 -5.373 1.710 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.645 -6.979 -1.297 1.00 0.00 O +HETATM 65 P RA A 3 -15.607 -6.175 -2.685 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.686 -5.197 -2.519 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.755 -7.196 -3.773 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.101 -5.446 -2.668 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.893 -4.071 -2.324 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.693 -3.713 -1.614 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -14.009 -3.405 -3.238 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.466 -3.854 -1.644 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.302 -4.609 -0.844 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.285 -3.858 -2.415 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.284 -3.261 -1.606 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.685 -4.097 -1.106 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.247 -2.384 -2.230 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.305 -1.190 -2.759 1.00 0.00 C +HETATM 79 H8 RA A 3 -10.232 -0.633 -2.906 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.136 -0.655 -3.101 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.206 -1.648 -2.731 1.00 0.00 C +HETATM 82 C6 RA A 3 -5.806 -1.883 -2.748 1.00 0.00 C +HETATM 83 N6 RA A 3 -4.871 -0.971 -3.046 1.00 0.00 N +HETATM 84 H61 RA A 3 -5.081 -0.020 -3.257 1.00 0.00 H +HETATM 85 H62 RA A 3 -3.907 -1.187 -2.860 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.326 -3.016 -2.334 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.118 -3.990 -1.921 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.628 -4.871 -1.615 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.468 -3.995 -1.951 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.898 -2.739 -2.321 1.00 0.00 C +HETATM 91 C3' RA A 3 -12.462 -2.481 -1.007 1.00 0.00 C +HETATM 92 H3' RA A 3 -12.272 -1.811 -1.806 1.00 0.00 H +HETATM 93 C2' RA A 3 -11.048 -2.571 -0.436 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -10.648 -1.549 -0.126 1.00 0.00 H +HETATM 95 O2' RA A 3 -10.911 -3.455 0.637 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -9.963 -3.561 0.768 1.00 0.00 H +HETATM 97 O3' RA A 3 -13.506 -2.040 -0.132 1.00 0.00 O +HETATM 98 P RC A 4 -14.032 -0.549 -0.132 1.00 0.00 P +HETATM 99 O1P RC A 4 -15.140 -0.469 0.913 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.455 -0.159 -1.492 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.782 0.407 0.309 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.053 1.651 0.907 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.827 1.660 1.614 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.410 2.450 0.236 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.863 2.360 1.550 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.064 2.453 0.810 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.425 1.533 2.519 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.106 2.320 3.620 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.444 1.796 4.480 1.00 0.00 H +HETATM 110 N1 RC A 4 -9.642 2.401 3.813 1.00 0.00 N +HETATM 111 C6 RC A 4 -8.812 1.532 3.129 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.133 1.082 2.217 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.501 1.402 3.354 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.886 0.709 2.766 1.00 0.00 H +HETATM 115 C4 RC A 4 -7.075 2.080 4.511 1.00 0.00 C +HETATM 116 N4 RC A 4 -5.900 1.896 4.984 1.00 0.00 N +HETATM 117 H41 RC A 4 -5.544 2.504 5.739 1.00 0.00 H +HETATM 118 H42 RC A 4 -5.280 1.345 4.417 1.00 0.00 H +HETATM 119 N3 RC A 4 -7.798 2.930 5.204 1.00 0.00 N +HETATM 120 C2 RC A 4 -9.129 3.094 4.855 1.00 0.00 C +HETATM 121 O2 RC A 4 -9.765 3.805 5.613 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.068 3.791 2.102 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.265 4.385 1.708 1.00 0.00 H +HETATM 124 C2' RC A 4 -11.958 3.607 3.598 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -11.407 4.393 4.156 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.203 3.231 4.183 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.491 2.577 3.580 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.184 4.531 1.544 1.00 0.00 O +HETATM 129 P RG A 5 -13.397 6.155 1.525 1.00 0.00 P +HETATM 130 O1P RG A 5 -14.086 6.614 2.757 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.122 6.417 0.280 1.00 0.00 O +HETATM 132 O5' RG A 5 -11.990 6.963 1.376 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.039 7.158 2.425 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.944 6.228 3.020 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -11.422 7.992 3.095 1.00 0.00 H +HETATM 136 C4' RG A 5 -9.699 7.640 1.929 1.00 0.00 C +HETATM 137 H4' RG A 5 -9.763 7.727 0.854 1.00 0.00 H +HETATM 138 O4' RG A 5 -8.702 6.724 2.174 1.00 0.00 O +HETATM 139 C1' RG A 5 -8.107 6.997 3.472 1.00 0.00 C +HETATM 140 H1' RG A 5 -8.712 6.399 4.153 1.00 0.00 H +HETATM 141 N9 RG A 5 -6.676 6.661 3.667 1.00 0.00 N +HETATM 142 C8 RG A 5 -5.931 7.188 4.710 1.00 0.00 C +HETATM 143 H8 RG A 5 -6.278 8.084 5.351 1.00 0.00 H +HETATM 144 N7 RG A 5 -4.778 6.550 4.825 1.00 0.00 N +HETATM 145 C5 RG A 5 -4.837 5.527 3.930 1.00 0.00 C +HETATM 146 C6 RG A 5 -3.785 4.620 3.551 1.00 0.00 C +HETATM 147 O6 RG A 5 -2.654 4.483 4.102 1.00 0.00 O +HETATM 148 N1 RG A 5 -4.129 3.750 2.522 1.00 0.00 N +HETATM 149 H1 RG A 5 -3.495 2.893 2.328 1.00 0.00 H +HETATM 150 C2 RG A 5 -5.402 3.767 1.968 1.00 0.00 C +HETATM 151 N2 RG A 5 -5.744 2.744 1.260 1.00 0.00 N +HETATM 152 H21 RG A 5 -5.138 1.925 1.379 1.00 0.00 H +HETATM 153 H22 RG A 5 -6.733 2.669 0.914 1.00 0.00 H +HETATM 154 N3 RG A 5 -6.328 4.677 2.178 1.00 0.00 N +HETATM 155 C4 RG A 5 -6.002 5.536 3.190 1.00 0.00 C +HETATM 156 C3' RG A 5 -9.130 8.969 2.496 1.00 0.00 C +HETATM 157 H3' RG A 5 -8.245 9.231 1.861 1.00 0.00 H +HETATM 158 C2' RG A 5 -8.471 8.425 3.833 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -7.563 9.079 4.025 1.00 0.00 H +HETATM 160 O2' RG A 5 -9.185 8.564 4.993 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -8.619 8.465 5.723 1.00 0.00 H +HETATM 162 O3' RG A 5 -10.059 10.054 2.630 1.00 0.00 O +HETATM 163 P RU A 6 -9.845 11.547 2.099 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.158 12.152 1.828 1.00 0.00 O +HETATM 165 O2P RU A 6 -8.935 11.495 0.948 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.083 12.458 3.228 1.00 0.00 O +HETATM 167 C5' RU A 6 -7.866 12.096 3.917 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -7.986 11.049 4.234 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -7.791 12.788 4.707 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.591 12.239 2.978 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.885 12.324 1.934 1.00 0.00 H +HETATM 172 O4' RU A 6 -5.775 11.072 2.996 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.077 11.219 4.227 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.696 10.793 5.062 1.00 0.00 H +HETATM 175 N1 RU A 6 -3.789 10.396 4.200 1.00 0.00 N +HETATM 176 C6 RU A 6 -2.955 10.462 3.115 1.00 0.00 C +HETATM 177 H6 RU A 6 -3.249 11.024 2.262 1.00 0.00 H +HETATM 178 C5 RU A 6 -1.882 9.627 3.030 1.00 0.00 C +HETATM 179 H5 RU A 6 -1.265 9.653 2.126 1.00 0.00 H +HETATM 180 C4 RU A 6 -1.520 8.743 4.056 1.00 0.00 C +HETATM 181 O4 RU A 6 -0.422 8.138 4.101 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.405 8.672 5.132 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.327 7.878 5.703 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.554 9.465 5.227 1.00 0.00 C +HETATM 185 O2 RU A 6 -4.257 9.362 6.223 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.542 13.342 3.298 1.00 0.00 C +HETATM 187 H3' RU A 6 -4.761 13.250 2.461 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.892 12.732 4.527 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.841 12.975 4.643 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.558 13.075 5.720 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -6.460 12.855 5.480 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.053 14.701 3.257 1.00 0.00 O +HETATM 193 P RA A 7 -5.186 15.941 2.778 1.00 0.00 P +HETATM 194 O1P RA A 7 -4.438 16.342 4.024 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.183 16.901 2.245 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.168 15.391 1.641 1.00 0.00 O +HETATM 197 C5' RA A 7 -2.781 15.028 1.900 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -2.773 14.370 2.760 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -2.145 15.875 2.253 1.00 0.00 H +HETATM 200 C4' RA A 7 -1.932 14.258 0.825 1.00 0.00 C +HETATM 201 H4' RA A 7 -0.935 14.268 1.209 1.00 0.00 H +HETATM 202 O4' RA A 7 -2.211 12.903 0.913 1.00 0.00 O +HETATM 203 C1' RA A 7 -1.699 12.346 -0.332 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.633 12.325 -0.302 1.00 0.00 H +HETATM 205 N9 RA A 7 -2.140 10.908 -0.537 1.00 0.00 N +HETATM 206 C8 RA A 7 -1.298 9.811 -0.645 1.00 0.00 C +HETATM 207 H8 RA A 7 -0.294 9.988 -0.923 1.00 0.00 H +HETATM 208 N7 RA A 7 -1.836 8.659 -0.349 1.00 0.00 N +HETATM 209 C5 RA A 7 -3.175 8.983 -0.113 1.00 0.00 C +HETATM 210 C6 RA A 7 -4.274 8.296 0.393 1.00 0.00 C +HETATM 211 N6 RA A 7 -4.243 6.961 0.596 1.00 0.00 N +HETATM 212 H61 RA A 7 -5.041 6.546 0.925 1.00 0.00 H +HETATM 213 H62 RA A 7 -3.439 6.535 0.219 1.00 0.00 H +HETATM 214 N1 RA A 7 -5.439 8.866 0.586 1.00 0.00 N +HETATM 215 C2 RA A 7 -5.536 10.154 0.258 1.00 0.00 C +HETATM 216 H2 RA A 7 -6.527 10.489 0.160 1.00 0.00 H +HETATM 217 N3 RA A 7 -4.553 10.951 -0.195 1.00 0.00 N +HETATM 218 C4 RA A 7 -3.344 10.298 -0.300 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.901 14.798 -0.655 1.00 0.00 C +HETATM 220 H3' RA A 7 -2.735 15.477 -0.922 1.00 0.00 H +HETATM 221 C2' RA A 7 -2.140 13.406 -1.365 1.00 0.00 C +HETATM 222 H2'1 RA A 7 -3.204 13.281 -1.531 1.00 0.00 H +HETATM 223 O2' RA A 7 -1.615 13.366 -2.665 1.00 0.00 O +HETATM 224 HO'2 RA A 7 -1.609 12.397 -2.887 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.613 15.385 -0.674 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.088 16.719 -1.426 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.930 17.321 -0.545 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.154 17.635 -1.891 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.698 16.211 -2.833 1.00 0.00 O +HETATM 230 C5' RA3 A 8 1.404 15.003 -2.823 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 0.715 14.232 -3.138 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 1.709 14.774 -1.789 1.00 0.00 H +HETATM 233 C4' RA3 A 8 2.648 15.142 -3.760 1.00 0.00 C +HETATM 234 H4' RA3 A 8 3.117 16.048 -3.588 1.00 0.00 H +HETATM 235 O4' RA3 A 8 3.534 14.071 -3.440 1.00 0.00 O +HETATM 236 C1' RA3 A 8 3.362 13.015 -4.368 1.00 0.00 C +HETATM 237 H1' RA3 A 8 4.366 12.789 -4.721 1.00 0.00 H +HETATM 238 N9 RA3 A 8 2.844 11.809 -3.624 1.00 0.00 N +HETATM 239 C8 RA3 A 8 1.530 11.485 -3.322 1.00 0.00 C +HETATM 240 H8 RA3 A 8 0.595 12.067 -3.358 1.00 0.00 H +HETATM 241 N7 RA3 A 8 1.471 10.419 -2.534 1.00 0.00 N +HETATM 242 C5 RA3 A 8 2.761 9.968 -2.375 1.00 0.00 C +HETATM 243 C6 RA3 A 8 3.333 8.895 -1.636 1.00 0.00 C +HETATM 244 N6 RA3 A 8 2.577 8.025 -0.996 1.00 0.00 N +HETATM 245 H61 RA3 A 8 3.100 7.322 -0.468 1.00 0.00 H +HETATM 246 H62 RA3 A 8 1.606 8.117 -0.848 1.00 0.00 H +HETATM 247 N1 RA3 A 8 4.674 8.767 -1.502 1.00 0.00 N +HETATM 248 C2 RA3 A 8 5.330 9.609 -2.231 1.00 0.00 C +HETATM 249 H2 RA3 A 8 6.399 9.563 -2.111 1.00 0.00 H +HETATM 250 N3 RA3 A 8 4.974 10.684 -2.912 1.00 0.00 N +HETATM 251 C4 RA3 A 8 3.618 10.846 -2.925 1.00 0.00 C +HETATM 252 C3' RA3 A 8 2.349 14.939 -5.171 1.00 0.00 C +HETATM 253 H3' RA3 A 8 1.286 15.178 -5.226 1.00 0.00 H +HETATM 254 C2' RA3 A 8 2.571 13.509 -5.556 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 1.622 13.009 -5.540 1.00 0.00 H +HETATM 256 O2' RA3 A 8 3.352 13.240 -6.719 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 2.995 13.725 -7.500 1.00 0.00 H +HETATM 258 O3' RA3 A 8 3.087 15.834 -5.960 1.00 0.00 O +HETATM 259 H3T RA3 A 8 4.004 15.670 -5.990 1.00 0.00 H +TER 260 RA3 A 8 +HETATM 261 H5T RA5 B 1 -0.863 -10.199 -14.374 1.00 0.00 H +HETATM 262 O5' RA5 B 1 -1.444 -9.781 -15.014 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -1.667 -8.358 -14.763 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 -1.993 -7.798 -15.638 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -0.785 -7.837 -14.361 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -2.713 -8.264 -13.660 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -3.215 -9.247 -13.586 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -2.141 -7.834 -12.382 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -3.170 -7.439 -11.518 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.459 -8.268 -10.867 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.736 -6.277 -10.620 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.020 -4.901 -10.678 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -3.530 -4.394 -11.515 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -2.482 -4.295 -9.682 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -1.955 -5.231 -8.815 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.390 -5.268 -7.510 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.343 -4.296 -6.653 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.918 -4.431 -5.725 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -1.760 -3.440 -6.857 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.890 -6.397 -7.007 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -1.006 -7.491 -7.701 1.00 0.00 C +HETATM 282 H2 RA5 B 1 -0.711 -8.393 -7.173 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.592 -7.641 -8.909 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.067 -6.460 -9.438 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -3.685 -7.045 -13.871 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -3.085 -6.137 -13.970 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -4.370 -7.126 -12.458 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -4.776 -6.078 -12.244 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -5.359 -8.176 -12.239 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -5.299 -8.668 -11.362 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -4.602 -7.277 -14.953 1.00 0.00 O +HETATM 292 P RA B 2 -4.798 -6.117 -16.091 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.912 -6.512 -17.021 1.00 0.00 O +HETATM 294 O2P RA B 2 -3.432 -5.938 -16.627 1.00 0.00 O +HETATM 295 O5' RA B 2 -5.318 -4.836 -15.194 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.467 -3.840 -14.672 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -3.948 -3.263 -15.403 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -3.779 -4.292 -14.001 1.00 0.00 H +HETATM 299 C4' RA B 2 -5.318 -2.815 -13.930 1.00 0.00 C +HETATM 300 H4' RA B 2 -6.396 -3.062 -14.123 1.00 0.00 H +HETATM 301 O4' RA B 2 -5.055 -2.888 -12.520 1.00 0.00 O +HETATM 302 C1' RA B 2 -5.421 -1.685 -11.903 1.00 0.00 C +HETATM 303 H1' RA B 2 -6.313 -1.859 -11.293 1.00 0.00 H +HETATM 304 N9 RA B 2 -4.295 -1.222 -11.104 1.00 0.00 N +HETATM 305 C8 RA B 2 -3.182 -0.599 -11.506 1.00 0.00 C +HETATM 306 H8 RA B 2 -3.043 -0.204 -12.476 1.00 0.00 H +HETATM 307 N7 RA B 2 -2.250 -0.425 -10.566 1.00 0.00 N +HETATM 308 C5 RA B 2 -2.795 -0.989 -9.433 1.00 0.00 C +HETATM 309 C6 RA B 2 -2.382 -1.183 -8.109 1.00 0.00 C +HETATM 310 N6 RA B 2 -1.299 -0.751 -7.521 1.00 0.00 N +HETATM 311 H61 RA B 2 -1.246 -0.814 -6.542 1.00 0.00 H +HETATM 312 H62 RA B 2 -0.673 -0.158 -7.968 1.00 0.00 H +HETATM 313 N1 RA B 2 -3.228 -1.826 -7.271 1.00 0.00 N +HETATM 314 C2 RA B 2 -4.427 -2.196 -7.717 1.00 0.00 C +HETATM 315 H2 RA B 2 -5.043 -2.537 -6.973 1.00 0.00 H +HETATM 316 N3 RA B 2 -4.987 -2.006 -8.915 1.00 0.00 N +HETATM 317 C4 RA B 2 -4.080 -1.485 -9.798 1.00 0.00 C +HETATM 318 C3' RA B 2 -5.143 -1.319 -14.208 1.00 0.00 C +HETATM 319 H3' RA B 2 -4.092 -1.099 -14.207 1.00 0.00 H +HETATM 320 C2' RA B 2 -5.923 -0.752 -12.965 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -5.643 0.244 -12.740 1.00 0.00 H +HETATM 322 O2' RA B 2 -7.316 -0.937 -13.009 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -7.675 -0.530 -12.211 1.00 0.00 H +HETATM 324 O3' RA B 2 -5.732 -0.790 -15.481 1.00 0.00 O +HETATM 325 P RA3 B 3 -5.308 0.704 -16.037 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -6.402 1.302 -16.957 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -3.957 0.676 -16.581 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -5.335 1.687 -14.781 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -4.168 2.131 -14.023 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -3.511 2.668 -14.699 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.557 1.230 -13.669 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -4.431 3.013 -12.812 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -5.325 3.589 -13.034 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -4.559 2.303 -11.609 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -4.476 3.268 -10.492 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -5.494 3.550 -10.081 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -3.419 2.777 -9.561 1.00 0.00 N +HETATM 338 C8 RA3 B 3 -2.173 2.335 -9.768 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -1.769 2.042 -10.675 1.00 0.00 H +HETATM 340 N7 RA3 B 3 -1.443 2.200 -8.706 1.00 0.00 N +HETATM 341 C5 RA3 B 3 -2.341 2.580 -7.641 1.00 0.00 C +HETATM 342 C6 RA3 B 3 -2.296 2.580 -6.235 1.00 0.00 C +HETATM 343 N6 RA3 B 3 -1.279 2.306 -5.482 1.00 0.00 N +HETATM 344 H61 RA3 B 3 -1.398 2.263 -4.463 1.00 0.00 H +HETATM 345 H62 RA3 B 3 -0.409 2.015 -5.938 1.00 0.00 H +HETATM 346 N1 RA3 B 3 -3.340 2.986 -5.516 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -4.352 3.449 -6.160 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -5.177 3.743 -5.536 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -4.589 3.446 -7.472 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -3.506 2.990 -8.147 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.357 4.061 -12.506 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -2.421 3.596 -12.182 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.944 4.575 -11.210 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -3.063 4.963 -10.693 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -5.076 5.532 -11.399 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -4.714 6.242 -11.937 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -3.166 5.039 -13.553 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -2.829 4.684 -14.390 1.00 0.00 H +TER 359 RA3 B 3 +HETATM 360 H5T RC5 C 1 -5.533 -9.251 12.729 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.775 -8.932 13.291 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -4.245 -7.907 12.479 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -4.769 -6.996 12.636 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -4.341 -8.276 11.459 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.746 -7.637 12.629 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.467 -7.891 13.643 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.065 -8.625 11.817 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.819 -8.051 11.515 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.084 -8.804 11.716 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.667 -7.714 10.064 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.522 -6.436 9.590 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.693 -5.577 10.230 1.00 0.00 H +HETATM 373 C5 RC5 C 1 -0.160 -6.209 8.323 1.00 0.00 C +HETATM 374 H5 RC5 C 1 -0.035 -5.209 7.856 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.008 -7.282 7.497 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.294 -7.018 6.206 1.00 0.00 N +HETATM 377 H41 RC5 C 1 0.244 -7.740 5.489 1.00 0.00 H +HETATM 378 H42 RC5 C 1 0.187 -6.061 5.867 1.00 0.00 H +HETATM 379 N3 RC5 C 1 -0.027 -8.553 7.921 1.00 0.00 N +HETATM 380 C2 RC5 C 1 -0.351 -8.792 9.207 1.00 0.00 C +HETATM 381 O2 RC5 C 1 -0.381 -9.993 9.652 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -2.155 -6.184 12.422 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -2.237 -5.932 11.445 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.693 -6.750 12.405 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.056 -6.135 11.958 1.00 0.00 H +HETATM 386 O2' RC5 C 1 -0.265 -7.316 13.679 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.112 -6.610 14.199 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -2.427 -5.171 13.376 1.00 0.00 O +HETATM 389 P RC C 2 -1.998 -3.656 13.097 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.542 -3.638 12.993 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.685 -2.909 14.171 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.722 -3.254 11.674 1.00 0.00 O +HETATM 393 C5' RC C 2 -2.007 -2.757 10.506 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -1.355 -3.475 9.986 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -1.541 -1.818 10.784 1.00 0.00 H +HETATM 396 C4' RC C 2 -3.030 -2.521 9.363 1.00 0.00 C +HETATM 397 H4' RC C 2 -3.758 -3.337 9.291 1.00 0.00 H +HETATM 398 O4' RC C 2 -3.759 -1.299 9.588 1.00 0.00 O +HETATM 399 C1' RC C 2 -4.286 -0.851 8.292 1.00 0.00 C +HETATM 400 H1' RC C 2 -5.365 -0.943 8.335 1.00 0.00 H +HETATM 401 N1 RC C 2 -3.986 0.600 7.947 1.00 0.00 N +HETATM 402 C6 RC C 2 -3.067 0.927 6.981 1.00 0.00 C +HETATM 403 H6 RC C 2 -2.564 0.173 6.398 1.00 0.00 H +HETATM 404 C5 RC C 2 -2.760 2.233 6.675 1.00 0.00 C +HETATM 405 H5 RC C 2 -2.082 2.492 5.814 1.00 0.00 H +HETATM 406 C4 RC C 2 -3.576 3.183 7.363 1.00 0.00 C +HETATM 407 N4 RC C 2 -3.548 4.365 6.865 1.00 0.00 N +HETATM 408 H41 RC C 2 -4.310 4.960 7.067 1.00 0.00 H +HETATM 409 H42 RC C 2 -3.175 4.411 5.921 1.00 0.00 H +HETATM 410 N3 RC C 2 -4.416 2.949 8.350 1.00 0.00 N +HETATM 411 C2 RC C 2 -4.604 1.647 8.677 1.00 0.00 C +HETATM 412 O2 RC C 2 -5.428 1.448 9.570 1.00 0.00 O +HETATM 413 C3' RC C 2 -2.494 -2.316 7.881 1.00 0.00 C +HETATM 414 H3' RC C 2 -1.817 -1.520 7.820 1.00 0.00 H +HETATM 415 C2' RC C 2 -3.837 -1.923 7.223 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -3.580 -1.470 6.244 1.00 0.00 H +HETATM 417 O2' RC C 2 -4.840 -2.987 7.106 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -5.708 -2.613 6.886 1.00 0.00 H +HETATM 419 O3' RC C 2 -1.785 -3.359 7.232 1.00 0.00 O +HETATM 420 P RC3 C 3 -0.865 -3.111 5.945 1.00 0.00 P +HETATM 421 O1P RC3 C 3 -0.757 -4.448 5.282 1.00 0.00 O +HETATM 422 O2P RC3 C 3 0.359 -2.511 6.569 1.00 0.00 O +HETATM 423 O5' RC3 C 3 -1.491 -2.131 4.856 1.00 0.00 O +HETATM 424 C5' RC3 C 3 -0.795 -0.911 4.492 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 0.204 -1.150 4.107 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 -0.754 -0.322 5.439 1.00 0.00 H +HETATM 427 C4' RC3 C 3 -1.544 -0.065 3.431 1.00 0.00 C +HETATM 428 H4' RC3 C 3 -1.391 1.005 3.646 1.00 0.00 H +HETATM 429 O4' RC3 C 3 -0.942 -0.142 2.148 1.00 0.00 O +HETATM 430 C1' RC3 C 3 -1.903 0.202 1.173 1.00 0.00 C +HETATM 431 H1' RC3 C 3 -2.133 1.232 1.318 1.00 0.00 H +HETATM 432 N1 RC3 C 3 -1.458 -0.231 -0.224 1.00 0.00 N +HETATM 433 C6 RC3 C 3 -1.113 -1.542 -0.544 1.00 0.00 C +HETATM 434 H6 RC3 C 3 -1.138 -2.306 0.196 1.00 0.00 H +HETATM 435 C5 RC3 C 3 -0.686 -1.866 -1.797 1.00 0.00 C +HETATM 436 H5 RC3 C 3 -0.470 -2.918 -2.032 1.00 0.00 H +HETATM 437 C4 RC3 C 3 -0.651 -0.792 -2.722 1.00 0.00 C +HETATM 438 N4 RC3 C 3 0.236 -0.890 -3.686 1.00 0.00 N +HETATM 439 H41 RC3 C 3 0.440 -0.039 -4.175 1.00 0.00 H +HETATM 440 H42 RC3 C 3 0.711 -1.757 -3.873 1.00 0.00 H +HETATM 441 N3 RC3 C 3 -0.920 0.477 -2.445 1.00 0.00 N +HETATM 442 C2 RC3 C 3 -1.373 0.791 -1.197 1.00 0.00 C +HETATM 443 O2 RC3 C 3 -1.721 1.953 -0.952 1.00 0.00 O +HETATM 444 C3' RC3 C 3 -3.038 -0.255 3.298 1.00 0.00 C +HETATM 445 H3' RC3 C 3 -3.494 -1.049 3.840 1.00 0.00 H +HETATM 446 C2' RC3 C 3 -3.112 -0.550 1.809 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 -3.052 -1.663 1.653 1.00 0.00 H +HETATM 448 O2' RC3 C 3 -4.315 -0.065 1.270 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 -4.857 -0.778 0.908 1.00 0.00 H +HETATM 450 O3' RC3 C 3 -3.589 1.038 3.781 1.00 0.00 O +HETATM 451 H3T RC3 C 3 -3.519 1.156 4.727 1.00 0.00 H +TER 452 RC3 C 3 +HETATM 453 H5T RG5 D 1 1.202 -4.212 -4.957 1.00 0.00 H +HETATM 454 O5' RG5 D 1 1.252 -3.361 -4.497 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.476 -3.159 -3.771 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 2.138 -2.512 -3.037 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.320 -2.877 -4.415 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.034 -4.394 -3.107 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.947 -4.064 -2.780 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.321 -4.676 -2.070 1.00 0.00 O +HETATM 461 C1' RG5 D 1 2.760 -5.970 -1.656 1.00 0.00 C +HETATM 462 H1' RG5 D 1 3.798 -6.028 -1.452 1.00 0.00 H +HETATM 463 N9 RG5 D 1 2.001 -6.649 -0.531 1.00 0.00 N +HETATM 464 C8 RG5 D 1 1.973 -8.031 -0.332 1.00 0.00 C +HETATM 465 H8 RG5 D 1 2.428 -8.650 -1.058 1.00 0.00 H +HETATM 466 N7 RG5 D 1 1.507 -8.392 0.830 1.00 0.00 N +HETATM 467 C5 RG5 D 1 1.112 -7.199 1.461 1.00 0.00 C +HETATM 468 C6 RG5 D 1 0.303 -6.954 2.657 1.00 0.00 C +HETATM 469 O6 RG5 D 1 -0.165 -7.713 3.523 1.00 0.00 O +HETATM 470 N1 RG5 D 1 0.001 -5.588 2.832 1.00 0.00 N +HETATM 471 H1 RG5 D 1 -0.376 -5.299 3.722 1.00 0.00 H +HETATM 472 C2 RG5 D 1 0.428 -4.617 1.976 1.00 0.00 C +HETATM 473 N2 RG5 D 1 0.024 -3.461 2.343 1.00 0.00 N +HETATM 474 H21 RG5 D 1 0.270 -2.588 1.870 1.00 0.00 H +HETATM 475 H22 RG5 D 1 -0.524 -3.330 3.174 1.00 0.00 H +HETATM 476 N3 RG5 D 1 1.195 -4.748 0.876 1.00 0.00 N +HETATM 477 C4 RG5 D 1 1.415 -6.093 0.622 1.00 0.00 C +HETATM 478 C3' RG5 D 1 3.247 -5.686 -3.945 1.00 0.00 C +HETATM 479 H3' RG5 D 1 2.582 -5.694 -4.841 1.00 0.00 H +HETATM 480 C2' RG5 D 1 2.573 -6.726 -2.990 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 1.496 -6.713 -3.311 1.00 0.00 H +HETATM 482 O2' RG5 D 1 3.091 -8.043 -3.081 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 2.989 -8.351 -4.005 1.00 0.00 H +HETATM 484 O3' RG5 D 1 4.641 -5.981 -4.261 1.00 0.00 O +HETATM 485 P RG D 2 5.287 -5.714 -5.741 1.00 0.00 P +HETATM 486 O1P RG D 2 4.281 -6.098 -6.789 1.00 0.00 O +HETATM 487 O2P RG D 2 6.576 -6.432 -5.749 1.00 0.00 O +HETATM 488 O5' RG D 2 5.396 -4.117 -5.682 1.00 0.00 O +HETATM 489 C5' RG D 2 6.641 -3.505 -5.274 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.403 -3.898 -5.940 1.00 0.00 H +HETATM 491 H5'2 RG D 2 6.902 -3.659 -4.252 1.00 0.00 H +HETATM 492 C4' RG D 2 6.602 -1.967 -5.459 1.00 0.00 C +HETATM 493 H4' RG D 2 6.305 -1.698 -6.472 1.00 0.00 H +HETATM 494 O4' RG D 2 5.752 -1.345 -4.524 1.00 0.00 O +HETATM 495 C1' RG D 2 6.494 -0.946 -3.424 1.00 0.00 C +HETATM 496 H1' RG D 2 6.113 0.090 -3.146 1.00 0.00 H +HETATM 497 N9 RG D 2 6.569 -1.891 -2.252 1.00 0.00 N +HETATM 498 C8 RG D 2 7.579 -2.727 -1.895 1.00 0.00 C +HETATM 499 H8 RG D 2 8.579 -2.835 -2.319 1.00 0.00 H +HETATM 500 N7 RG D 2 7.286 -3.594 -0.925 1.00 0.00 N +HETATM 501 C5 RG D 2 5.984 -3.259 -0.581 1.00 0.00 C +HETATM 502 C6 RG D 2 5.010 -3.938 0.232 1.00 0.00 C +HETATM 503 O6 RG D 2 5.154 -4.986 0.832 1.00 0.00 O +HETATM 504 N1 RG D 2 3.765 -3.293 0.253 1.00 0.00 N +HETATM 505 H1 RG D 2 3.052 -3.935 0.527 1.00 0.00 H +HETATM 506 C2 RG D 2 3.424 -2.159 -0.474 1.00 0.00 C +HETATM 507 N2 RG D 2 2.200 -1.849 -0.589 1.00 0.00 N +HETATM 508 H21 RG D 2 1.534 -2.486 -0.332 1.00 0.00 H +HETATM 509 H22 RG D 2 1.976 -1.142 -1.315 1.00 0.00 H +HETATM 510 N3 RG D 2 4.280 -1.662 -1.389 1.00 0.00 N +HETATM 511 C4 RG D 2 5.539 -2.195 -1.367 1.00 0.00 C +HETATM 512 C3' RG D 2 8.071 -1.452 -5.218 1.00 0.00 C +HETATM 513 H3' RG D 2 8.743 -2.180 -4.897 1.00 0.00 H +HETATM 514 C2' RG D 2 7.879 -0.499 -4.003 1.00 0.00 C +HETATM 515 H2'1 RG D 2 8.698 -0.717 -3.305 1.00 0.00 H +HETATM 516 O2' RG D 2 8.041 0.874 -4.352 1.00 0.00 O +HETATM 517 HO'2 RG D 2 8.447 1.333 -3.599 1.00 0.00 H +HETATM 518 O3' RG D 2 8.732 -0.882 -6.291 1.00 0.00 O +HETATM 519 P RG3 D 3 9.591 -1.736 -7.408 1.00 0.00 P +HETATM 520 O1P RG3 D 3 9.383 -3.183 -7.199 1.00 0.00 O +HETATM 521 O2P RG3 D 3 10.950 -1.174 -7.499 1.00 0.00 O +HETATM 522 O5' RG3 D 3 8.969 -1.473 -8.819 1.00 0.00 O +HETATM 523 C5' RG3 D 3 7.583 -1.643 -9.045 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 7.114 -0.699 -8.842 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 7.277 -2.469 -8.406 1.00 0.00 H +HETATM 526 C4' RG3 D 3 7.358 -2.141 -10.498 1.00 0.00 C +HETATM 527 H4' RG3 D 3 8.025 -2.971 -10.709 1.00 0.00 H +HETATM 528 O4' RG3 D 3 5.945 -2.479 -10.641 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.240 -1.279 -11.033 1.00 0.00 C +HETATM 530 H1' RG3 D 3 4.678 -1.654 -11.891 1.00 0.00 H +HETATM 531 N9 RG3 D 3 4.333 -0.700 -9.986 1.00 0.00 N +HETATM 532 C8 RG3 D 3 3.925 0.631 -10.011 1.00 0.00 C +HETATM 533 H8 RG3 D 3 4.326 1.397 -10.676 1.00 0.00 H +HETATM 534 N7 RG3 D 3 2.978 0.932 -9.172 1.00 0.00 N +HETATM 535 C5 RG3 D 3 2.741 -0.247 -8.483 1.00 0.00 C +HETATM 536 C6 RG3 D 3 1.868 -0.532 -7.345 1.00 0.00 C +HETATM 537 O6 RG3 D 3 1.107 0.212 -6.742 1.00 0.00 O +HETATM 538 N1 RG3 D 3 1.932 -1.827 -6.867 1.00 0.00 N +HETATM 539 H1 RG3 D 3 1.532 -2.065 -5.911 1.00 0.00 H +HETATM 540 C2 RG3 D 3 2.686 -2.744 -7.476 1.00 0.00 C +HETATM 541 N2 RG3 D 3 2.482 -3.974 -7.052 1.00 0.00 N +HETATM 542 H21 RG3 D 3 1.906 -4.064 -6.239 1.00 0.00 H +HETATM 543 H22 RG3 D 3 3.180 -4.656 -7.269 1.00 0.00 H +HETATM 544 N3 RG3 D 3 3.462 -2.593 -8.585 1.00 0.00 N +HETATM 545 C4 RG3 D 3 3.507 -1.318 -8.999 1.00 0.00 C +HETATM 546 C3' RG3 D 3 7.607 -1.047 -11.582 1.00 0.00 C +HETATM 547 H3' RG3 D 3 8.484 -0.445 -11.215 1.00 0.00 H +HETATM 548 C2' RG3 D 3 6.299 -0.263 -11.458 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 6.450 0.428 -10.614 1.00 0.00 H +HETATM 550 O2' RG3 D 3 5.794 0.356 -12.681 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 5.313 -0.274 -13.188 1.00 0.00 H +HETATM 552 O3' RG3 D 3 7.836 -1.705 -12.846 1.00 0.00 O +HETATM 553 H3T RG3 D 3 7.593 -2.646 -12.869 1.00 0.00 H +TER 554 RG3 D 3 +HETATM 555 H5T RU5 E 1 8.935 -1.465 3.334 1.00 0.00 H +HETATM 556 O5' RU5 E 1 8.617 -1.447 4.230 1.00 0.00 O +HETATM 557 C5' RU5 E 1 8.457 -0.101 4.549 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 7.792 0.269 3.741 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.406 0.428 4.453 1.00 0.00 H +HETATM 560 C4' RU5 E 1 7.881 0.300 5.933 1.00 0.00 C +HETATM 561 H4' RU5 E 1 7.984 1.372 6.113 1.00 0.00 H +HETATM 562 O4' RU5 E 1 6.527 -0.014 5.931 1.00 0.00 O +HETATM 563 C1' RU5 E 1 6.257 -1.084 6.841 1.00 0.00 C +HETATM 564 H1' RU5 E 1 5.876 -0.635 7.773 1.00 0.00 H +HETATM 565 N1 RU5 E 1 5.266 -2.016 6.226 1.00 0.00 N +HETATM 566 C6 RU5 E 1 5.615 -2.656 5.047 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.478 -2.427 4.569 1.00 0.00 H +HETATM 568 C5 RU5 E 1 4.751 -3.367 4.303 1.00 0.00 C +HETATM 569 H5 RU5 E 1 4.951 -3.877 3.392 1.00 0.00 H +HETATM 570 C4 RU5 E 1 3.381 -3.487 4.706 1.00 0.00 C +HETATM 571 O4 RU5 E 1 2.657 -4.270 4.088 1.00 0.00 O +HETATM 572 N3 RU5 E 1 3.057 -2.876 5.865 1.00 0.00 N +HETATM 573 H3 RU5 E 1 2.102 -2.724 6.000 1.00 0.00 H +HETATM 574 C2 RU5 E 1 3.955 -2.167 6.691 1.00 0.00 C +HETATM 575 O2 RU5 E 1 3.621 -1.730 7.790 1.00 0.00 O +HETATM 576 C3' RU5 E 1 8.623 -0.419 7.058 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.640 -0.563 6.735 1.00 0.00 H +HETATM 578 C2' RU5 E 1 7.655 -1.648 7.098 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.961 -2.239 6.276 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.703 -2.422 8.283 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 6.858 -2.292 8.738 1.00 0.00 H +HETATM 582 O3' RU5 E 1 8.658 0.395 8.199 1.00 0.00 O +HETATM 583 P RU E 2 9.646 1.651 8.400 1.00 0.00 P +HETATM 584 O1P RU E 2 10.956 1.183 7.867 1.00 0.00 O +HETATM 585 O2P RU E 2 9.585 2.065 9.855 1.00 0.00 O +HETATM 586 O5' RU E 2 9.142 2.942 7.563 1.00 0.00 O +HETATM 587 C5' RU E 2 9.837 3.320 6.381 1.00 0.00 C +HETATM 588 H5'1 RU E 2 10.094 2.396 5.770 1.00 0.00 H +HETATM 589 H5'2 RU E 2 10.782 3.691 6.672 1.00 0.00 H +HETATM 590 C4' RU E 2 9.091 4.380 5.623 1.00 0.00 C +HETATM 591 H4' RU E 2 8.780 5.135 6.225 1.00 0.00 H +HETATM 592 O4' RU E 2 7.991 3.755 5.020 1.00 0.00 O +HETATM 593 C1' RU E 2 8.113 3.619 3.592 1.00 0.00 C +HETATM 594 H1' RU E 2 8.201 2.516 3.293 1.00 0.00 H +HETATM 595 N1 RU E 2 6.973 4.274 2.835 1.00 0.00 N +HETATM 596 C6 RU E 2 6.271 3.522 1.874 1.00 0.00 C +HETATM 597 H6 RU E 2 6.581 2.430 1.674 1.00 0.00 H +HETATM 598 C5 RU E 2 5.235 4.022 1.123 1.00 0.00 C +HETATM 599 H5 RU E 2 4.743 3.498 0.387 1.00 0.00 H +HETATM 600 C4 RU E 2 4.837 5.402 1.320 1.00 0.00 C +HETATM 601 O4 RU E 2 3.878 6.072 0.803 1.00 0.00 O +HETATM 602 N3 RU E 2 5.641 6.077 2.197 1.00 0.00 N +HETATM 603 H3 RU E 2 5.438 7.068 2.329 1.00 0.00 H +HETATM 604 C2 RU E 2 6.638 5.623 2.975 1.00 0.00 C +HETATM 605 O2 RU E 2 7.175 6.407 3.768 1.00 0.00 O +HETATM 606 C3' RU E 2 9.846 5.001 4.490 1.00 0.00 C +HETATM 607 H3' RU E 2 9.367 5.943 4.270 1.00 0.00 H +HETATM 608 C2' RU E 2 9.532 4.068 3.307 1.00 0.00 C +HETATM 609 H2'1 RU E 2 9.429 4.725 2.421 1.00 0.00 H +HETATM 610 O2' RU E 2 10.361 2.934 3.015 1.00 0.00 O +HETATM 611 HO'2 RU E 2 11.294 3.158 3.018 1.00 0.00 H +HETATM 612 O3' RU E 2 11.244 5.259 4.732 1.00 0.00 O +HETATM 613 P RU3 E 3 12.071 6.448 3.985 1.00 0.00 P +HETATM 614 O1P RU3 E 3 13.386 6.450 4.564 1.00 0.00 O +HETATM 615 O2P RU3 E 3 11.263 7.675 4.097 1.00 0.00 O +HETATM 616 O5' RU3 E 3 12.252 6.160 2.406 1.00 0.00 O +HETATM 617 C5' RU3 E 3 11.215 6.510 1.476 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 11.482 7.532 1.194 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 10.302 6.404 2.047 1.00 0.00 H +HETATM 620 C4' RU3 E 3 11.124 5.660 0.177 1.00 0.00 C +HETATM 621 H4' RU3 E 3 11.753 4.787 0.282 1.00 0.00 H +HETATM 622 O4' RU3 E 3 9.824 5.226 0.013 1.00 0.00 O +HETATM 623 C1' RU3 E 3 9.614 5.066 -1.396 1.00 0.00 C +HETATM 624 H1' RU3 E 3 10.032 4.148 -1.841 1.00 0.00 H +HETATM 625 N1 RU3 E 3 8.171 5.113 -1.617 1.00 0.00 N +HETATM 626 C6 RU3 E 3 7.553 4.155 -2.399 1.00 0.00 C +HETATM 627 H6 RU3 E 3 8.164 3.277 -2.697 1.00 0.00 H +HETATM 628 C5 RU3 E 3 6.290 4.141 -2.747 1.00 0.00 C +HETATM 629 H5 RU3 E 3 5.919 3.354 -3.388 1.00 0.00 H +HETATM 630 C4 RU3 E 3 5.431 5.254 -2.381 1.00 0.00 C +HETATM 631 O4 RU3 E 3 4.258 5.468 -2.697 1.00 0.00 O +HETATM 632 N3 RU3 E 3 6.006 6.191 -1.453 1.00 0.00 N +HETATM 633 H3 RU3 E 3 5.440 7.017 -1.316 1.00 0.00 H +HETATM 634 C2 RU3 E 3 7.316 6.161 -1.139 1.00 0.00 C +HETATM 635 O2 RU3 E 3 7.732 7.169 -0.518 1.00 0.00 O +HETATM 636 C3' RU3 E 3 11.531 6.499 -1.076 1.00 0.00 C +HETATM 637 H3' RU3 E 3 11.500 7.548 -0.884 1.00 0.00 H +HETATM 638 C2' RU3 E 3 10.394 6.229 -2.068 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 9.703 7.054 -2.112 1.00 0.00 H +HETATM 640 O2' RU3 E 3 10.792 6.002 -3.404 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 11.112 6.822 -3.793 1.00 0.00 H +HETATM 642 O3' RU3 E 3 12.864 6.038 -1.480 1.00 0.00 O +HETATM 643 H3T RU3 E 3 12.719 5.154 -1.794 1.00 0.00 H +TER 644 RU3 E 3 +HETATM 645 H5T RAN F 1 9.624 -14.720 7.717 1.00 0.00 H +HETATM 646 O5' RAN F 1 10.316 -14.117 7.861 1.00 0.00 O +HETATM 647 C5' RAN F 1 9.874 -12.799 7.402 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 9.007 -12.428 8.034 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 9.648 -12.621 6.307 1.00 0.00 H +HETATM 650 C4' RAN F 1 10.957 -11.678 7.609 1.00 0.00 C +HETATM 651 H4' RAN F 1 11.858 -11.886 6.968 1.00 0.00 H +HETATM 652 O4' RAN F 1 10.371 -10.485 7.151 1.00 0.00 O +HETATM 653 C1' RAN F 1 10.705 -9.483 8.071 1.00 0.00 C +HETATM 654 H1' RAN F 1 11.625 -9.108 7.768 1.00 0.00 H +HETATM 655 N9 RAN F 1 9.825 -8.304 8.134 1.00 0.00 N +HETATM 656 C8 RAN F 1 9.915 -7.187 8.955 1.00 0.00 C +HETATM 657 H8 RAN F 1 10.390 -7.224 9.924 1.00 0.00 H +HETATM 658 N7 RAN F 1 9.039 -6.246 8.690 1.00 0.00 N +HETATM 659 C5 RAN F 1 8.315 -6.761 7.615 1.00 0.00 C +HETATM 660 C6 RAN F 1 7.192 -6.268 6.878 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.593 -5.178 7.130 1.00 0.00 N +HETATM 662 H61 RAN F 1 5.869 -4.858 6.483 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.909 -4.571 7.866 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.750 -6.970 5.857 1.00 0.00 N +HETATM 665 C2 RAN F 1 7.443 -8.075 5.497 1.00 0.00 C +HETATM 666 H2 RAN F 1 7.097 -8.657 4.650 1.00 0.00 H +HETATM 667 N3 RAN F 1 8.449 -8.638 6.078 1.00 0.00 N +HETATM 668 C4 RAN F 1 8.853 -7.973 7.253 1.00 0.00 C +HETATM 669 C3' RAN F 1 11.305 -11.543 9.110 1.00 0.00 C +HETATM 670 H3' RAN F 1 10.799 -12.236 9.820 1.00 0.00 H +HETATM 671 C2' RAN F 1 10.670 -10.158 9.436 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 9.616 -10.357 9.617 1.00 0.00 H +HETATM 673 O2' RAN F 1 11.260 -9.499 10.610 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.980 -8.573 10.611 1.00 0.00 H +HETATM 675 O3' RAN F 1 12.719 -11.618 9.162 1.00 0.00 O +HETATM 676 H3T RAN F 1 13.027 -12.469 9.284 1.00 0.00 H +TER 677 RAN F 1 +HETATM 678 H5T RCN G 1 7.755 12.361 14.428 1.00 0.00 H +HETATM 679 O5' RCN G 1 7.645 11.448 14.556 1.00 0.00 O +HETATM 680 C5' RCN G 1 8.255 10.826 13.387 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 9.156 11.353 13.019 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 7.490 10.925 12.551 1.00 0.00 H +HETATM 683 C4' RCN G 1 8.522 9.380 13.643 1.00 0.00 C +HETATM 684 H4' RCN G 1 7.999 9.161 14.501 1.00 0.00 H +HETATM 685 O4' RCN G 1 7.952 8.608 12.569 1.00 0.00 O +HETATM 686 C1' RCN G 1 8.758 7.452 12.322 1.00 0.00 C +HETATM 687 H1' RCN G 1 8.105 6.635 12.596 1.00 0.00 H +HETATM 688 N1 RCN G 1 9.091 7.432 10.893 1.00 0.00 N +HETATM 689 C6 RCN G 1 8.688 6.356 10.127 1.00 0.00 C +HETATM 690 H6 RCN G 1 7.936 5.653 10.519 1.00 0.00 H +HETATM 691 C5 RCN G 1 9.134 6.159 8.827 1.00 0.00 C +HETATM 692 H5 RCN G 1 8.829 5.301 8.371 1.00 0.00 H +HETATM 693 C4 RCN G 1 9.791 7.246 8.225 1.00 0.00 C +HETATM 694 N4 RCN G 1 10.374 7.065 7.093 1.00 0.00 N +HETATM 695 H41 RCN G 1 10.785 7.817 6.518 1.00 0.00 H +HETATM 696 H42 RCN G 1 10.316 6.168 6.639 1.00 0.00 H +HETATM 697 N3 RCN G 1 10.083 8.376 8.851 1.00 0.00 N +HETATM 698 C2 RCN G 1 9.771 8.478 10.167 1.00 0.00 C +HETATM 699 O2 RCN G 1 10.186 9.513 10.739 1.00 0.00 O +HETATM 700 C3' RCN G 1 10.044 9.023 13.798 1.00 0.00 C +HETATM 701 H3' RCN G 1 10.658 9.588 13.039 1.00 0.00 H +HETATM 702 C2' RCN G 1 9.935 7.538 13.266 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 10.804 7.114 12.781 1.00 0.00 H +HETATM 704 O2' RCN G 1 9.728 6.650 14.409 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 10.564 6.330 14.603 1.00 0.00 H +HETATM 706 O3' RCN G 1 10.621 9.282 15.162 1.00 0.00 O +HETATM 707 H3T RCN G 1 10.924 10.225 15.192 1.00 0.00 H +TER 708 RCN G 1 +HETATM 709 H5T RGN H 1 10.065 -12.766 -9.591 1.00 0.00 H +HETATM 710 O5' RGN H 1 10.260 -13.138 -8.741 1.00 0.00 O +HETATM 711 C5' RGN H 1 9.545 -12.528 -7.789 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 8.482 -12.660 -8.013 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 9.718 -11.473 -7.676 1.00 0.00 H +HETATM 714 C4' RGN H 1 9.865 -13.062 -6.354 1.00 0.00 C +HETATM 715 H4' RGN H 1 10.845 -12.683 -6.091 1.00 0.00 H +HETATM 716 O4' RGN H 1 8.856 -12.604 -5.576 1.00 0.00 O +HETATM 717 C1' RGN H 1 8.425 -13.548 -4.649 1.00 0.00 C +HETATM 718 H1' RGN H 1 9.098 -13.668 -3.814 1.00 0.00 H +HETATM 719 N9 RGN H 1 6.939 -13.490 -4.289 1.00 0.00 N +HETATM 720 C8 RGN H 1 6.140 -14.550 -3.956 1.00 0.00 C +HETATM 721 H8 RGN H 1 6.586 -15.527 -4.024 1.00 0.00 H +HETATM 722 N7 RGN H 1 4.915 -14.208 -3.845 1.00 0.00 N +HETATM 723 C5 RGN H 1 4.888 -12.782 -3.872 1.00 0.00 C +HETATM 724 C6 RGN H 1 3.849 -11.816 -3.543 1.00 0.00 C +HETATM 725 O6 RGN H 1 2.698 -11.997 -3.106 1.00 0.00 O +HETATM 726 N1 RGN H 1 4.299 -10.548 -3.595 1.00 0.00 N +HETATM 727 H1 RGN H 1 3.735 -9.713 -3.444 1.00 0.00 H +HETATM 728 C2 RGN H 1 5.540 -10.167 -4.005 1.00 0.00 C +HETATM 729 N2 RGN H 1 5.654 -8.853 -4.131 1.00 0.00 N +HETATM 730 H21 RGN H 1 4.902 -8.167 -3.877 1.00 0.00 H +HETATM 731 H22 RGN H 1 6.442 -8.522 -4.576 1.00 0.00 H +HETATM 732 N3 RGN H 1 6.582 -10.943 -4.213 1.00 0.00 N +HETATM 733 C4 RGN H 1 6.167 -12.282 -4.175 1.00 0.00 C +HETATM 734 C3' RGN H 1 9.912 -14.601 -6.334 1.00 0.00 C +HETATM 735 H3' RGN H 1 9.668 -15.069 -7.245 1.00 0.00 H +HETATM 736 C2' RGN H 1 8.706 -14.855 -5.433 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 7.912 -15.070 -6.114 1.00 0.00 H +HETATM 738 O2' RGN H 1 8.829 -15.939 -4.476 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 7.893 -16.251 -4.396 1.00 0.00 H +HETATM 740 O3' RGN H 1 11.161 -15.075 -5.708 1.00 0.00 O +HETATM 741 H3T RGN H 1 11.245 -14.614 -4.850 1.00 0.00 H +TER 742 RGN H 1 +HETATM 743 H5T RUN I 1 15.643 7.000 -10.289 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.897 6.570 -9.514 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.845 5.676 -9.164 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 14.899 4.783 -9.851 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.917 6.266 -9.307 1.00 0.00 H +HETATM 748 C4' RUN I 1 15.030 5.213 -7.715 1.00 0.00 C +HETATM 749 H4' RUN I 1 15.535 5.962 -7.140 1.00 0.00 H +HETATM 750 O4' RUN I 1 13.793 4.833 -7.175 1.00 0.00 O +HETATM 751 C1' RUN I 1 14.101 4.187 -5.906 1.00 0.00 C +HETATM 752 H1' RUN I 1 14.233 4.913 -5.123 1.00 0.00 H +HETATM 753 N1 RUN I 1 13.232 3.078 -5.427 1.00 0.00 N +HETATM 754 C6 RUN I 1 12.844 3.113 -4.103 1.00 0.00 C +HETATM 755 H6 RUN I 1 13.159 3.976 -3.551 1.00 0.00 H +HETATM 756 C5 RUN I 1 12.253 2.039 -3.508 1.00 0.00 C +HETATM 757 H5 RUN I 1 12.164 1.976 -2.425 1.00 0.00 H +HETATM 758 C4 RUN I 1 11.941 0.798 -4.254 1.00 0.00 C +HETATM 759 O4 RUN I 1 11.765 -0.344 -3.801 1.00 0.00 O +HETATM 760 N3 RUN I 1 12.277 0.887 -5.613 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.859 0.131 -6.178 1.00 0.00 H +HETATM 762 C2 RUN I 1 12.932 1.942 -6.219 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.227 1.830 -7.395 1.00 0.00 O +HETATM 764 C3' RUN I 1 15.772 3.894 -7.528 1.00 0.00 C +HETATM 765 H3' RUN I 1 15.220 3.188 -8.138 1.00 0.00 H +HETATM 766 C2' RUN I 1 15.550 3.664 -6.028 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 15.767 2.584 -6.005 1.00 0.00 H +HETATM 768 O2' RUN I 1 16.515 4.435 -5.311 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 16.195 4.455 -4.381 1.00 0.00 H +HETATM 770 O3' RUN I 1 17.138 3.783 -8.003 1.00 0.00 O +HETATM 771 H3T RUN I 1 17.137 2.962 -8.486 1.00 0.00 H +TER 772 RUN I 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 5 6 +CONECT 4 3 +CONECT 5 3 +CONECT 6 3 7 8 25 +CONECT 7 6 +CONECT 8 6 9 +CONECT 9 8 10 11 27 +CONECT 10 9 +CONECT 11 9 12 24 +CONECT 12 11 13 14 +CONECT 13 12 +CONECT 14 12 15 +CONECT 15 14 16 24 +CONECT 16 15 17 20 +CONECT 17 16 18 19 +CONECT 18 17 +CONECT 19 17 +CONECT 20 16 21 +CONECT 21 20 22 23 +CONECT 22 21 +CONECT 23 21 24 +CONECT 24 11 15 23 +CONECT 25 6 26 27 31 +CONECT 26 25 +CONECT 27 9 25 28 29 +CONECT 28 27 +CONECT 29 27 30 +CONECT 30 29 +CONECT 31 25 32 +CONECT 32 31 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 +CONECT 36 35 37 38 39 +CONECT 37 36 +CONECT 38 36 +CONECT 39 36 40 41 58 +CONECT 40 39 +CONECT 41 39 42 +CONECT 42 41 43 44 60 +CONECT 43 42 +CONECT 44 42 45 57 +CONECT 45 44 46 47 +CONECT 46 45 +CONECT 47 45 48 +CONECT 48 47 49 57 +CONECT 49 48 50 53 +CONECT 50 49 51 52 +CONECT 51 50 +CONECT 52 50 +CONECT 53 49 54 +CONECT 54 53 55 56 +CONECT 55 54 +CONECT 56 54 57 +CONECT 57 44 48 56 +CONECT 58 39 59 60 64 +CONECT 59 58 +CONECT 60 42 58 61 62 +CONECT 61 60 +CONECT 62 60 63 +CONECT 63 62 +CONECT 64 58 65 +CONECT 65 64 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 69 +CONECT 69 68 70 71 72 +CONECT 70 69 +CONECT 71 69 +CONECT 72 69 73 74 91 +CONECT 73 72 +CONECT 74 72 75 +CONECT 75 74 76 77 93 +CONECT 76 75 +CONECT 77 75 78 90 +CONECT 78 77 79 80 +CONECT 79 78 +CONECT 80 78 81 +CONECT 81 80 82 90 +CONECT 82 81 83 86 +CONECT 83 82 84 85 +CONECT 84 83 +CONECT 85 83 +CONECT 86 82 87 +CONECT 87 86 88 89 +CONECT 88 87 +CONECT 89 87 90 +CONECT 90 77 81 89 +CONECT 91 72 92 93 97 +CONECT 92 91 +CONECT 93 75 91 94 95 +CONECT 94 93 +CONECT 95 93 96 +CONECT 96 95 +CONECT 97 91 98 +CONECT 98 97 99 100 101 +CONECT 99 98 +CONECT 100 98 +CONECT 101 98 102 +CONECT 102 101 103 104 105 +CONECT 103 102 +CONECT 104 102 +CONECT 105 102 106 107 122 +CONECT 106 105 +CONECT 107 105 108 +CONECT 108 107 109 110 124 +CONECT 109 108 +CONECT 110 108 111 120 +CONECT 111 110 112 113 +CONECT 112 111 +CONECT 113 111 114 115 +CONECT 114 113 +CONECT 115 113 116 119 +CONECT 116 115 117 118 +CONECT 117 116 +CONECT 118 116 +CONECT 119 115 120 +CONECT 120 110 119 121 +CONECT 121 120 +CONECT 122 105 123 124 128 +CONECT 123 122 +CONECT 124 108 122 125 126 +CONECT 125 124 +CONECT 126 124 127 +CONECT 127 126 +CONECT 128 122 129 +CONECT 129 128 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 +CONECT 133 132 134 135 136 +CONECT 134 133 +CONECT 135 133 +CONECT 136 133 137 138 156 +CONECT 137 136 +CONECT 138 136 139 +CONECT 139 138 140 141 158 +CONECT 140 139 +CONECT 141 139 142 155 +CONECT 142 141 143 144 +CONECT 143 142 +CONECT 144 142 145 +CONECT 145 144 146 155 +CONECT 146 145 147 148 +CONECT 147 146 +CONECT 148 146 149 150 +CONECT 149 148 +CONECT 150 148 151 154 +CONECT 151 150 152 153 +CONECT 152 151 +CONECT 153 151 +CONECT 154 150 155 +CONECT 155 141 145 154 +CONECT 156 136 157 158 162 +CONECT 157 156 +CONECT 158 139 156 159 160 +CONECT 159 158 +CONECT 160 158 161 +CONECT 161 160 +CONECT 162 156 163 +CONECT 163 162 164 165 166 +CONECT 164 163 +CONECT 165 163 +CONECT 166 163 167 +CONECT 167 166 168 169 170 +CONECT 168 167 +CONECT 169 167 +CONECT 170 167 171 172 186 +CONECT 171 170 +CONECT 172 170 173 +CONECT 173 172 174 175 188 +CONECT 174 173 +CONECT 175 173 176 184 +CONECT 176 175 177 178 +CONECT 177 176 +CONECT 178 176 179 180 +CONECT 179 178 +CONECT 180 178 181 182 +CONECT 181 180 +CONECT 182 180 183 184 +CONECT 183 182 +CONECT 184 175 182 185 +CONECT 185 184 +CONECT 186 170 187 188 192 +CONECT 187 186 +CONECT 188 173 186 189 190 +CONECT 189 188 +CONECT 190 188 191 +CONECT 191 190 +CONECT 192 186 193 +CONECT 193 192 194 195 196 +CONECT 194 193 +CONECT 195 193 +CONECT 196 193 197 +CONECT 197 196 198 199 200 +CONECT 198 197 +CONECT 199 197 +CONECT 200 197 201 202 219 +CONECT 201 200 +CONECT 202 200 203 +CONECT 203 202 204 205 221 +CONECT 204 203 +CONECT 205 203 206 218 +CONECT 206 205 207 208 +CONECT 207 206 +CONECT 208 206 209 +CONECT 209 208 210 218 +CONECT 210 209 211 214 +CONECT 211 210 212 213 +CONECT 212 211 +CONECT 213 211 +CONECT 214 210 215 +CONECT 215 214 216 217 +CONECT 216 215 +CONECT 217 215 218 +CONECT 218 205 209 217 +CONECT 219 200 220 221 225 +CONECT 220 219 +CONECT 221 203 219 222 223 +CONECT 222 221 +CONECT 223 221 224 +CONECT 224 223 +CONECT 225 219 226 +CONECT 226 225 227 228 229 +CONECT 227 226 +CONECT 228 226 +CONECT 229 226 230 +CONECT 230 229 231 232 233 +CONECT 231 230 +CONECT 232 230 +CONECT 233 230 234 235 252 +CONECT 234 233 +CONECT 235 233 236 +CONECT 236 235 237 238 254 +CONECT 237 236 +CONECT 238 236 239 251 +CONECT 239 238 240 241 +CONECT 240 239 +CONECT 241 239 242 +CONECT 242 241 243 251 +CONECT 243 242 244 247 +CONECT 244 243 245 246 +CONECT 245 244 +CONECT 246 244 +CONECT 247 243 248 +CONECT 248 247 249 250 +CONECT 249 248 +CONECT 250 248 251 +CONECT 251 238 242 250 +CONECT 252 233 253 254 258 +CONECT 253 252 +CONECT 254 236 252 255 256 +CONECT 255 254 +CONECT 256 254 257 +CONECT 257 256 +CONECT 258 252 259 +CONECT 259 258 +CONECT 261 262 +CONECT 262 261 263 +CONECT 263 262 264 265 266 +CONECT 264 263 +CONECT 265 263 +CONECT 266 263 267 268 285 +CONECT 267 266 +CONECT 268 266 269 +CONECT 269 268 270 271 287 +CONECT 270 269 +CONECT 271 269 272 284 +CONECT 272 271 273 274 +CONECT 273 272 +CONECT 274 272 275 +CONECT 275 274 276 284 +CONECT 276 275 277 280 +CONECT 277 276 278 279 +CONECT 278 277 +CONECT 279 277 +CONECT 280 276 281 +CONECT 281 280 282 283 +CONECT 282 281 +CONECT 283 281 284 +CONECT 284 271 275 283 +CONECT 285 266 286 287 291 +CONECT 286 285 +CONECT 287 269 285 288 289 +CONECT 288 287 +CONECT 289 287 290 +CONECT 290 289 +CONECT 291 285 292 +CONECT 292 291 293 294 295 +CONECT 293 292 +CONECT 294 292 +CONECT 295 292 296 +CONECT 296 295 297 298 299 +CONECT 297 296 +CONECT 298 296 +CONECT 299 296 300 301 318 +CONECT 300 299 +CONECT 301 299 302 +CONECT 302 301 303 304 320 +CONECT 303 302 +CONECT 304 302 305 317 +CONECT 305 304 306 307 +CONECT 306 305 +CONECT 307 305 308 +CONECT 308 307 309 317 +CONECT 309 308 310 313 +CONECT 310 309 311 312 +CONECT 311 310 +CONECT 312 310 +CONECT 313 309 314 +CONECT 314 313 315 316 +CONECT 315 314 +CONECT 316 314 317 +CONECT 317 304 308 316 +CONECT 318 299 319 320 324 +CONECT 319 318 +CONECT 320 302 318 321 322 +CONECT 321 320 +CONECT 322 320 323 +CONECT 323 322 +CONECT 324 318 325 +CONECT 325 324 326 327 328 +CONECT 326 325 +CONECT 327 325 +CONECT 328 325 329 +CONECT 329 328 330 331 332 +CONECT 330 329 +CONECT 331 329 +CONECT 332 329 333 334 351 +CONECT 333 332 +CONECT 334 332 335 +CONECT 335 334 336 337 353 +CONECT 336 335 +CONECT 337 335 338 350 +CONECT 338 337 339 340 +CONECT 339 338 +CONECT 340 338 341 +CONECT 341 340 342 350 +CONECT 342 341 343 346 +CONECT 343 342 344 345 +CONECT 344 343 +CONECT 345 343 +CONECT 346 342 347 +CONECT 347 346 348 349 +CONECT 348 347 +CONECT 349 347 350 +CONECT 350 337 341 349 +CONECT 351 332 352 353 357 +CONECT 352 351 +CONECT 353 335 351 354 355 +CONECT 354 353 +CONECT 355 353 356 +CONECT 356 355 +CONECT 357 351 358 +CONECT 358 357 +CONECT 360 361 +CONECT 361 360 362 +CONECT 362 361 363 364 365 +CONECT 363 362 +CONECT 364 362 +CONECT 365 362 366 367 382 +CONECT 366 365 +CONECT 367 365 368 +CONECT 368 367 369 370 384 +CONECT 369 368 +CONECT 370 368 371 380 +CONECT 371 370 372 373 +CONECT 372 371 +CONECT 373 371 374 375 +CONECT 374 373 +CONECT 375 373 376 379 +CONECT 376 375 377 378 +CONECT 377 376 +CONECT 378 376 +CONECT 379 375 380 +CONECT 380 370 379 381 +CONECT 381 380 +CONECT 382 365 383 384 388 +CONECT 383 382 +CONECT 384 368 382 385 386 +CONECT 385 384 +CONECT 386 384 387 +CONECT 387 386 +CONECT 388 382 389 +CONECT 389 388 390 391 392 +CONECT 390 389 +CONECT 391 389 +CONECT 392 389 393 +CONECT 393 392 394 395 396 +CONECT 394 393 +CONECT 395 393 +CONECT 396 393 397 398 413 +CONECT 397 396 +CONECT 398 396 399 +CONECT 399 398 400 401 415 +CONECT 400 399 +CONECT 401 399 402 411 +CONECT 402 401 403 404 +CONECT 403 402 +CONECT 404 402 405 406 +CONECT 405 404 +CONECT 406 404 407 410 +CONECT 407 406 408 409 +CONECT 408 407 +CONECT 409 407 +CONECT 410 406 411 +CONECT 411 401 410 412 +CONECT 412 411 +CONECT 413 396 414 415 419 +CONECT 414 413 +CONECT 415 399 413 416 417 +CONECT 416 415 +CONECT 417 415 418 +CONECT 418 417 +CONECT 419 413 420 +CONECT 420 419 421 422 423 +CONECT 421 420 +CONECT 422 420 +CONECT 423 420 424 +CONECT 424 423 425 426 427 +CONECT 425 424 +CONECT 426 424 +CONECT 427 424 428 429 444 +CONECT 428 427 +CONECT 429 427 430 +CONECT 430 429 431 432 446 +CONECT 431 430 +CONECT 432 430 433 442 +CONECT 433 432 434 435 +CONECT 434 433 +CONECT 435 433 436 437 +CONECT 436 435 +CONECT 437 435 438 441 +CONECT 438 437 439 440 +CONECT 439 438 +CONECT 440 438 +CONECT 441 437 442 +CONECT 442 432 441 443 +CONECT 443 442 +CONECT 444 427 445 446 450 +CONECT 445 444 +CONECT 446 430 444 447 448 +CONECT 447 446 +CONECT 448 446 449 +CONECT 449 448 +CONECT 450 444 451 +CONECT 451 450 +CONECT 453 454 +CONECT 454 453 455 +CONECT 455 454 456 457 458 +CONECT 456 455 +CONECT 457 455 +CONECT 458 455 459 460 478 +CONECT 459 458 +CONECT 460 458 461 +CONECT 461 460 462 463 480 +CONECT 462 461 +CONECT 463 461 464 477 +CONECT 464 463 465 466 +CONECT 465 464 +CONECT 466 464 467 +CONECT 467 466 468 477 +CONECT 468 467 469 470 +CONECT 469 468 +CONECT 470 468 471 472 +CONECT 471 470 +CONECT 472 470 473 476 +CONECT 473 472 474 475 +CONECT 474 473 +CONECT 475 473 +CONECT 476 472 477 +CONECT 477 463 467 476 +CONECT 478 458 479 480 484 +CONECT 479 478 +CONECT 480 461 478 481 482 +CONECT 481 480 +CONECT 482 480 483 +CONECT 483 482 +CONECT 484 478 485 +CONECT 485 484 486 487 488 +CONECT 486 485 +CONECT 487 485 +CONECT 488 485 489 +CONECT 489 488 490 491 492 +CONECT 490 489 +CONECT 491 489 +CONECT 492 489 493 494 512 +CONECT 493 492 +CONECT 494 492 495 +CONECT 495 494 496 497 514 +CONECT 496 495 +CONECT 497 495 498 511 +CONECT 498 497 499 500 +CONECT 499 498 +CONECT 500 498 501 +CONECT 501 500 502 511 +CONECT 502 501 503 504 +CONECT 503 502 +CONECT 504 502 505 506 +CONECT 505 504 +CONECT 506 504 507 510 +CONECT 507 506 508 509 +CONECT 508 507 +CONECT 509 507 +CONECT 510 506 511 +CONECT 511 497 501 510 +CONECT 512 492 513 514 518 +CONECT 513 512 +CONECT 514 495 512 515 516 +CONECT 515 514 +CONECT 516 514 517 +CONECT 517 516 +CONECT 518 512 519 +CONECT 519 518 520 521 522 +CONECT 520 519 +CONECT 521 519 +CONECT 522 519 523 +CONECT 523 522 524 525 526 +CONECT 524 523 +CONECT 525 523 +CONECT 526 523 527 528 546 +CONECT 527 526 +CONECT 528 526 529 +CONECT 529 528 530 531 548 +CONECT 530 529 +CONECT 531 529 532 545 +CONECT 532 531 533 534 +CONECT 533 532 +CONECT 534 532 535 +CONECT 535 534 536 545 +CONECT 536 535 537 538 +CONECT 537 536 +CONECT 538 536 539 540 +CONECT 539 538 +CONECT 540 538 541 544 +CONECT 541 540 542 543 +CONECT 542 541 +CONECT 543 541 +CONECT 544 540 545 +CONECT 545 531 535 544 +CONECT 546 526 547 548 552 +CONECT 547 546 +CONECT 548 529 546 549 550 +CONECT 549 548 +CONECT 550 548 551 +CONECT 551 550 +CONECT 552 546 553 +CONECT 553 552 +CONECT 555 556 +CONECT 556 555 557 +CONECT 557 556 558 559 560 +CONECT 558 557 +CONECT 559 557 +CONECT 560 557 561 562 576 +CONECT 561 560 +CONECT 562 560 563 +CONECT 563 562 564 565 578 +CONECT 564 563 +CONECT 565 563 566 574 +CONECT 566 565 567 568 +CONECT 567 566 +CONECT 568 566 569 570 +CONECT 569 568 +CONECT 570 568 571 572 +CONECT 571 570 +CONECT 572 570 573 574 +CONECT 573 572 +CONECT 574 565 572 575 +CONECT 575 574 +CONECT 576 560 577 578 582 +CONECT 577 576 +CONECT 578 563 576 579 580 +CONECT 579 578 +CONECT 580 578 581 +CONECT 581 580 +CONECT 582 576 583 +CONECT 583 582 584 585 586 +CONECT 584 583 +CONECT 585 583 +CONECT 586 583 587 +CONECT 587 586 588 589 590 +CONECT 588 587 +CONECT 589 587 +CONECT 590 587 591 592 606 +CONECT 591 590 +CONECT 592 590 593 +CONECT 593 592 594 595 608 +CONECT 594 593 +CONECT 595 593 596 604 +CONECT 596 595 597 598 +CONECT 597 596 +CONECT 598 596 599 600 +CONECT 599 598 +CONECT 600 598 601 602 +CONECT 601 600 +CONECT 602 600 603 604 +CONECT 603 602 +CONECT 604 595 602 605 +CONECT 605 604 +CONECT 606 590 607 608 612 +CONECT 607 606 +CONECT 608 593 606 609 610 +CONECT 609 608 +CONECT 610 608 611 +CONECT 611 610 +CONECT 612 606 613 +CONECT 613 612 614 615 616 +CONECT 614 613 +CONECT 615 613 +CONECT 616 613 617 +CONECT 617 616 618 619 620 +CONECT 618 617 +CONECT 619 617 +CONECT 620 617 621 622 636 +CONECT 621 620 +CONECT 622 620 623 +CONECT 623 622 624 625 638 +CONECT 624 623 +CONECT 625 623 626 634 +CONECT 626 625 627 628 +CONECT 627 626 +CONECT 628 626 629 630 +CONECT 629 628 +CONECT 630 628 631 632 +CONECT 631 630 +CONECT 632 630 633 634 +CONECT 633 632 +CONECT 634 625 632 635 +CONECT 635 634 +CONECT 636 620 637 638 642 +CONECT 637 636 +CONECT 638 623 636 639 640 +CONECT 639 638 +CONECT 640 638 641 +CONECT 641 640 +CONECT 642 636 643 +CONECT 643 642 +CONECT 645 646 +CONECT 646 645 647 +CONECT 647 646 648 649 650 +CONECT 648 647 +CONECT 649 647 +CONECT 650 647 651 652 669 +CONECT 651 650 +CONECT 652 650 653 +CONECT 653 652 654 655 671 +CONECT 654 653 +CONECT 655 653 656 668 +CONECT 656 655 657 658 +CONECT 657 656 +CONECT 658 656 659 +CONECT 659 658 660 668 +CONECT 660 659 661 664 +CONECT 661 660 662 663 +CONECT 662 661 +CONECT 663 661 +CONECT 664 660 665 +CONECT 665 664 666 667 +CONECT 666 665 +CONECT 667 665 668 +CONECT 668 655 659 667 +CONECT 669 650 670 671 675 +CONECT 670 669 +CONECT 671 653 669 672 673 +CONECT 672 671 +CONECT 673 671 674 +CONECT 674 673 +CONECT 675 669 676 +CONECT 676 675 +CONECT 678 679 +CONECT 679 678 680 +CONECT 680 679 681 682 683 +CONECT 681 680 +CONECT 682 680 +CONECT 683 680 684 685 700 +CONECT 684 683 +CONECT 685 683 686 +CONECT 686 685 687 688 702 +CONECT 687 686 +CONECT 688 686 689 698 +CONECT 689 688 690 691 +CONECT 690 689 +CONECT 691 689 692 693 +CONECT 692 691 +CONECT 693 691 694 697 +CONECT 694 693 695 696 +CONECT 695 694 +CONECT 696 694 +CONECT 697 693 698 +CONECT 698 688 697 699 +CONECT 699 698 +CONECT 700 683 701 702 706 +CONECT 701 700 +CONECT 702 686 700 703 704 +CONECT 703 702 +CONECT 704 702 705 +CONECT 705 704 +CONECT 706 700 707 +CONECT 707 706 +CONECT 709 710 +CONECT 710 709 711 +CONECT 711 710 712 713 714 +CONECT 712 711 +CONECT 713 711 +CONECT 714 711 715 716 734 +CONECT 715 714 +CONECT 716 714 717 +CONECT 717 716 718 719 736 +CONECT 718 717 +CONECT 719 717 720 733 +CONECT 720 719 721 722 +CONECT 721 720 +CONECT 722 720 723 +CONECT 723 722 724 733 +CONECT 724 723 725 726 +CONECT 725 724 +CONECT 726 724 727 728 +CONECT 727 726 +CONECT 728 726 729 732 +CONECT 729 728 730 731 +CONECT 730 729 +CONECT 731 729 +CONECT 732 728 733 +CONECT 733 719 723 732 +CONECT 734 714 735 736 740 +CONECT 735 734 +CONECT 736 717 734 737 738 +CONECT 737 736 +CONECT 738 736 739 +CONECT 739 738 +CONECT 740 734 741 +CONECT 741 740 +CONECT 743 744 +CONECT 744 743 745 +CONECT 745 744 746 747 748 +CONECT 746 745 +CONECT 747 745 +CONECT 748 745 749 750 764 +CONECT 749 748 +CONECT 750 748 751 +CONECT 751 750 752 753 766 +CONECT 752 751 +CONECT 753 751 754 762 +CONECT 754 753 755 756 +CONECT 755 754 +CONECT 756 754 757 758 +CONECT 757 756 +CONECT 758 756 759 760 +CONECT 759 758 +CONECT 760 758 761 762 +CONECT 761 760 +CONECT 762 753 760 763 +CONECT 763 762 +CONECT 764 748 765 766 770 +CONECT 765 764 +CONECT 766 751 764 767 768 +CONECT 767 766 +CONECT 768 766 769 +CONECT 769 768 +CONECT 770 764 771 +CONECT 771 770 +END diff --git a/amber/test/cases/protein.01/test.json b/amber/test/cases/protein.01/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.01/test.json +++ b/amber/test/cases/protein.01/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.01/test.pdb b/amber/test/cases/protein.01/test.pdb index 6b5aa481..df66d4cc 100644 --- a/amber/test/cases/protein.01/test.pdb +++ b/amber/test/cases/protein.01/test.pdb @@ -1,1272 +1,1272 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -2.353 -3.717 9.994 1.00 0.00 N -ATOM 2 H ALA A 1 -1.608 -3.441 10.633 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.255 -4.700 9.842 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.212 -3.620 10.478 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.157 -3.072 8.704 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.132 -3.253 8.348 1.00 0.00 H -ATOM 7 CB ALA A 1 -2.996 -3.860 7.724 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -3.934 -3.857 8.172 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -2.889 -3.354 6.782 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.715 -4.963 7.833 1.00 0.00 H -ATOM 11 C ALA A 1 -2.533 -1.596 8.783 1.00 0.00 C -ATOM 12 O ALA A 1 -3.473 -1.234 9.502 1.00 0.00 O -ATOM 13 N ALA A 2 -1.738 -0.770 8.090 1.00 0.00 N -ATOM 14 H ALA A 2 -1.110 -1.201 7.463 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.147 0.547 7.908 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.530 1.022 8.737 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.914 1.315 7.333 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.382 0.780 6.470 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.133 2.358 7.216 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.160 1.200 8.326 1.00 0.00 H -ATOM 21 C ALA A 2 -3.218 0.581 6.825 1.00 0.00 C -ATOM 22 O ALA A 2 -3.495 -0.425 6.129 1.00 0.00 O -ATOM 23 N ALA A 3 -4.009 1.626 6.857 1.00 0.00 N -ATOM 24 H ALA A 3 -3.834 2.431 7.333 1.00 0.00 H -ATOM 25 CA ALA A 3 -5.424 1.835 6.234 1.00 0.00 C -ATOM 26 HA ALA A 3 -6.126 1.116 6.643 1.00 0.00 H -ATOM 27 CB ALA A 3 -5.932 3.165 6.810 1.00 0.00 C -ATOM 28 HB1 ALA A 3 -5.200 3.908 6.377 1.00 0.00 H -ATOM 29 HB2 ALA A 3 -6.981 3.211 6.381 1.00 0.00 H -ATOM 30 HB3 ALA A 3 -5.939 3.370 7.845 1.00 0.00 H -ATOM 31 C ALA A 3 -5.582 1.724 4.674 1.00 0.00 C -ATOM 32 O ALA A 3 -6.542 2.321 4.165 1.00 0.00 O -ATOM 33 N ALA A 4 -4.875 0.831 4.042 1.00 0.00 N -ATOM 34 H ALA A 4 -4.343 0.301 4.836 1.00 0.00 H -ATOM 35 CA ALA A 4 -4.856 0.577 2.583 1.00 0.00 C -ATOM 36 HA ALA A 4 -3.941 0.115 2.215 1.00 0.00 H -ATOM 37 CB ALA A 4 -5.922 -0.488 2.306 1.00 0.00 C -ATOM 38 HB1 ALA A 4 -6.854 0.113 2.366 1.00 0.00 H -ATOM 39 HB2 ALA A 4 -5.715 -1.041 1.366 1.00 0.00 H -ATOM 40 HB3 ALA A 4 -5.895 -1.248 3.020 1.00 0.00 H -ATOM 41 C ALA A 4 -4.874 1.956 1.841 1.00 0.00 C -ATOM 42 O ALA A 4 -5.511 2.171 0.793 1.00 0.00 O -ATOM 43 N ALA A 5 -3.983 2.875 2.200 1.00 0.00 N -ATOM 44 H ALA A 5 -4.399 3.754 2.014 1.00 0.00 H -ATOM 45 CA ALA A 5 -2.598 2.817 2.315 1.00 0.00 C -ATOM 46 HA ALA A 5 -2.156 3.675 1.777 1.00 0.00 H -ATOM 47 CB ALA A 5 -2.071 2.836 3.723 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.373 1.834 4.049 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.978 2.842 3.922 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.637 3.537 4.381 1.00 0.00 H -ATOM 51 C ALA A 5 -1.967 1.726 1.444 1.00 0.00 C -ATOM 52 O ALA A 5 -1.541 0.698 2.002 1.00 0.00 O -ATOM 53 OXT ALA A 5 -2.089 1.774 0.181 1.00 0.00 O +ATOM 1 N ALA A 1 -9.397 -0.993 -5.748 1.00 0.00 N +ATOM 2 H ALA A 1 -10.139 -0.969 -5.055 1.00 0.00 H +ATOM 3 H2 ALA A 1 -9.775 -1.259 -6.673 1.00 0.00 H +ATOM 4 H3 ALA A 1 -9.022 -0.067 -5.814 1.00 0.00 H +ATOM 5 CA ALA A 1 -8.374 -1.916 -5.338 1.00 0.00 C +ATOM 6 HA ALA A 1 -8.935 -2.891 -5.164 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.243 -2.112 -6.407 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.928 -1.189 -6.845 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.324 -2.614 -6.033 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.656 -2.774 -7.175 1.00 0.00 H +ATOM 11 C ALA A 1 -7.833 -1.520 -4.003 1.00 0.00 C +ATOM 12 O ALA A 1 -7.682 -0.325 -3.753 1.00 0.00 O +ATOM 13 N ALA A 2 -7.570 -2.513 -3.195 1.00 0.00 N +ATOM 14 H ALA A 2 -7.714 -3.475 -3.536 1.00 0.00 H +ATOM 15 CA ALA A 2 -6.965 -2.357 -1.844 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.415 -1.587 -1.259 1.00 0.00 H +ATOM 17 CB ALA A 2 -7.185 -3.687 -1.012 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -6.883 -3.426 -0.002 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.257 -3.929 -1.036 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.565 -4.449 -1.442 1.00 0.00 H +ATOM 21 C ALA A 2 -5.514 -1.875 -1.858 1.00 0.00 C +ATOM 22 O ALA A 2 -4.659 -2.513 -1.220 1.00 0.00 O +ATOM 23 N ALA A 3 -5.100 -0.826 -2.645 1.00 0.00 N +ATOM 24 H ALA A 3 -5.787 -0.323 -3.146 1.00 0.00 H +ATOM 25 CA ALA A 3 -3.741 -0.281 -2.738 1.00 0.00 C +ATOM 26 HA ALA A 3 -3.108 -1.081 -2.940 1.00 0.00 H +ATOM 27 CB ALA A 3 -3.664 0.723 -3.912 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -4.541 1.371 -3.885 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -2.715 1.272 -3.970 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -3.806 0.159 -4.859 1.00 0.00 H +ATOM 31 C ALA A 3 -3.326 0.227 -1.372 1.00 0.00 C +ATOM 32 O ALA A 3 -2.528 -0.369 -0.654 1.00 0.00 O +ATOM 33 N ALA A 4 -3.914 1.399 -1.054 1.00 0.00 N +ATOM 34 H ALA A 4 -4.478 1.790 -1.783 1.00 0.00 H +ATOM 35 CA ALA A 4 -3.676 2.229 0.131 1.00 0.00 C +ATOM 36 HA ALA A 4 -2.629 2.438 0.210 1.00 0.00 H +ATOM 37 CB ALA A 4 -4.386 3.576 -0.191 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -5.455 3.374 -0.211 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -4.080 4.310 0.544 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -4.012 3.885 -1.186 1.00 0.00 H +ATOM 41 C ALA A 4 -4.177 1.560 1.414 1.00 0.00 C +ATOM 42 O ALA A 4 -4.402 2.291 2.363 1.00 0.00 O +ATOM 43 N ALA A 5 -4.338 0.208 1.475 1.00 0.00 N +ATOM 44 H ALA A 5 -3.966 -0.298 0.653 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.710 -0.622 2.598 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.300 0.036 3.157 1.00 0.00 H +ATOM 47 CB ALA A 5 -5.520 -1.804 2.012 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -5.694 -2.575 2.796 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -6.500 -1.578 1.499 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -4.823 -2.338 1.327 1.00 0.00 H +ATOM 51 C ALA A 5 -3.591 -1.003 3.534 1.00 0.00 C +ATOM 52 O ALA A 5 -3.432 -2.155 3.962 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.681 -0.156 3.774 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ARG B 1 -1.864 -1.139 -0.010 1.00 0.00 N -ATOM 56 H ARG B 1 -1.285 -1.858 0.320 1.00 0.00 H -ATOM 57 H2 ARG B 1 -1.844 -0.290 0.582 1.00 0.00 H -ATOM 58 H3 ARG B 1 -1.266 -0.866 -0.748 1.00 0.00 H -ATOM 59 CA ARG B 1 -3.150 -1.631 -0.751 1.00 0.00 C -ATOM 60 HA ARG B 1 -3.720 -2.234 0.014 1.00 0.00 H -ATOM 61 CB ARG B 1 -4.095 -0.412 -1.102 1.00 0.00 C -ATOM 62 HB2 ARG B 1 -4.276 0.130 -0.108 1.00 0.00 H -ATOM 63 HB3 ARG B 1 -3.601 0.167 -1.772 1.00 0.00 H -ATOM 64 CG ARG B 1 -5.455 -0.965 -1.609 1.00 0.00 C -ATOM 65 HG2 ARG B 1 -5.358 -1.507 -2.506 1.00 0.00 H -ATOM 66 HG3 ARG B 1 -5.872 -1.638 -0.919 1.00 0.00 H -ATOM 67 CD ARG B 1 -6.400 0.234 -1.884 1.00 0.00 C -ATOM 68 HD2 ARG B 1 -6.027 1.077 -1.366 1.00 0.00 H -ATOM 69 HD3 ARG B 1 -6.289 0.440 -2.947 1.00 0.00 H -ATOM 70 NE ARG B 1 -7.823 0.010 -1.428 1.00 0.00 N -ATOM 71 HE ARG B 1 -8.262 -0.855 -1.704 1.00 0.00 H -ATOM 72 CZ ARG B 1 -8.498 0.472 -0.443 1.00 0.00 C -ATOM 73 NH1 ARG B 1 -8.144 1.472 0.167 1.00 0.00 N -ATOM 74 HH11 ARG B 1 -7.282 1.916 0.006 1.00 0.00 H -ATOM 75 HH12 ARG B 1 -8.617 1.854 0.967 1.00 0.00 H -ATOM 76 NH2 ARG B 1 -9.700 0.050 -0.255 1.00 0.00 N -ATOM 77 HH21 ARG B 1 -9.986 -0.921 -0.532 1.00 0.00 H -ATOM 78 HH22 ARG B 1 -10.518 0.561 0.117 1.00 0.00 H -ATOM 79 C ARG B 1 -2.857 -2.533 -1.915 1.00 0.00 C -ATOM 80 O ARG B 1 -3.045 -3.732 -1.866 1.00 0.00 O -ATOM 81 N ARG B 2 -2.386 -1.887 -3.050 1.00 0.00 N -ATOM 82 H ARG B 2 -2.253 -0.962 -2.804 1.00 0.00 H -ATOM 83 CA ARG B 2 -1.429 -2.477 -4.055 1.00 0.00 C -ATOM 84 HA ARG B 2 -0.737 -3.210 -3.566 1.00 0.00 H -ATOM 85 CB ARG B 2 -2.259 -3.090 -5.238 1.00 0.00 C -ATOM 86 HB2 ARG B 2 -3.133 -2.282 -5.437 1.00 0.00 H -ATOM 87 HB3 ARG B 2 -1.891 -2.783 -6.210 1.00 0.00 H -ATOM 88 CG ARG B 2 -2.666 -4.511 -5.091 1.00 0.00 C -ATOM 89 HG2 ARG B 2 -3.124 -4.665 -4.094 1.00 0.00 H -ATOM 90 HG3 ARG B 2 -3.331 -4.608 -5.768 1.00 0.00 H -ATOM 91 CD ARG B 2 -1.515 -5.529 -5.073 1.00 0.00 C -ATOM 92 HD2 ARG B 2 -0.621 -5.415 -4.301 1.00 0.00 H -ATOM 93 HD3 ARG B 2 -1.644 -6.607 -4.865 1.00 0.00 H -ATOM 94 NE ARG B 2 -1.022 -5.629 -6.487 1.00 0.00 N -ATOM 95 HE ARG B 2 -1.729 -5.726 -7.168 1.00 0.00 H -ATOM 96 CZ ARG B 2 0.264 -5.563 -6.851 1.00 0.00 C -ATOM 97 NH1 ARG B 2 1.219 -5.451 -5.995 1.00 0.00 N -ATOM 98 HH11 ARG B 2 0.953 -5.192 -5.022 1.00 0.00 H -ATOM 99 HH12 ARG B 2 2.146 -5.373 -6.170 1.00 0.00 H -ATOM 100 NH2 ARG B 2 0.509 -5.657 -8.151 1.00 0.00 N -ATOM 101 HH21 ARG B 2 -0.195 -5.567 -8.851 1.00 0.00 H -ATOM 102 HH22 ARG B 2 1.478 -5.751 -8.539 1.00 0.00 H -ATOM 103 C ARG B 2 -0.454 -1.462 -4.607 1.00 0.00 C -ATOM 104 O ARG B 2 0.727 -1.843 -4.661 1.00 0.00 O -ATOM 105 N ARG B 3 -0.911 -0.239 -4.628 1.00 0.00 N -ATOM 106 H ARG B 3 -1.883 -0.172 -4.763 1.00 0.00 H -ATOM 107 CA ARG B 3 -0.148 0.991 -4.390 1.00 0.00 C -ATOM 108 HA ARG B 3 0.670 0.998 -5.308 1.00 0.00 H -ATOM 109 CB ARG B 3 -1.147 2.151 -4.507 1.00 0.00 C -ATOM 110 HB2 ARG B 3 -1.626 2.268 -5.456 1.00 0.00 H -ATOM 111 HB3 ARG B 3 -2.041 1.800 -4.111 1.00 0.00 H -ATOM 112 CG ARG B 3 -0.707 3.570 -4.053 1.00 0.00 C -ATOM 113 HG2 ARG B 3 0.151 3.811 -4.573 1.00 0.00 H -ATOM 114 HG3 ARG B 3 -1.508 4.315 -4.298 1.00 0.00 H -ATOM 115 CD ARG B 3 -0.393 3.725 -2.517 1.00 0.00 C -ATOM 116 HD2 ARG B 3 0.299 3.084 -2.196 1.00 0.00 H -ATOM 117 HD3 ARG B 3 -0.158 4.835 -2.158 1.00 0.00 H -ATOM 118 NE ARG B 3 -1.689 3.521 -1.804 1.00 0.00 N -ATOM 119 HE ARG B 3 -1.715 2.612 -1.477 1.00 0.00 H -ATOM 120 CZ ARG B 3 -2.661 4.406 -1.465 1.00 0.00 C -ATOM 121 NH1 ARG B 3 -2.577 5.616 -1.925 1.00 0.00 N -ATOM 122 HH11 ARG B 3 -1.893 5.908 -2.559 1.00 0.00 H -ATOM 123 HH12 ARG B 3 -3.257 6.071 -1.730 1.00 0.00 H -ATOM 124 NH2 ARG B 3 -3.628 3.933 -0.706 1.00 0.00 N -ATOM 125 HH21 ARG B 3 -3.543 2.956 -0.254 1.00 0.00 H -ATOM 126 HH22 ARG B 3 -4.467 4.452 -0.584 1.00 0.00 H -ATOM 127 C ARG B 3 0.528 0.781 -3.023 1.00 0.00 C -ATOM 128 O ARG B 3 -0.410 0.489 -2.085 1.00 0.00 O -ATOM 129 N ARG B 4 1.684 0.903 -2.594 1.00 0.00 N -ATOM 130 H ARG B 4 1.912 0.819 -1.614 1.00 0.00 H -ATOM 131 CA ARG B 4 2.938 1.187 -3.401 1.00 0.00 C -ATOM 132 HA ARG B 4 3.718 1.249 -2.735 1.00 0.00 H -ATOM 133 CB ARG B 4 3.201 -0.026 -4.256 1.00 0.00 C -ATOM 134 HB2 ARG B 4 3.146 -0.979 -3.527 1.00 0.00 H -ATOM 135 HB3 ARG B 4 2.302 -0.183 -5.006 1.00 0.00 H -ATOM 136 CG ARG B 4 4.382 0.005 -5.203 1.00 0.00 C -ATOM 137 HG2 ARG B 4 4.528 -1.037 -5.346 1.00 0.00 H -ATOM 138 HG3 ARG B 4 4.123 0.511 -6.234 1.00 0.00 H -ATOM 139 CD ARG B 4 5.805 0.429 -4.619 1.00 0.00 C -ATOM 140 HD2 ARG B 4 6.025 0.331 -3.730 1.00 0.00 H -ATOM 141 HD3 ARG B 4 6.512 -0.091 -5.136 1.00 0.00 H -ATOM 142 NE ARG B 4 5.979 1.889 -4.968 1.00 0.00 N -ATOM 143 HE ARG B 4 5.571 2.480 -4.261 1.00 0.00 H -ATOM 144 CZ ARG B 4 6.262 2.424 -6.253 1.00 0.00 C -ATOM 145 NH1 ARG B 4 6.242 1.628 -7.311 1.00 0.00 N -ATOM 146 HH11 ARG B 4 6.250 0.846 -7.037 1.00 0.00 H -ATOM 147 HH12 ARG B 4 6.684 1.698 -8.333 1.00 0.00 H -ATOM 148 NH2 ARG B 4 6.561 3.674 -6.198 1.00 0.00 N -ATOM 149 HH21 ARG B 4 6.429 4.493 -6.981 1.00 0.00 H -ATOM 150 HH22 ARG B 4 6.117 4.157 -5.662 1.00 0.00 H -ATOM 151 C ARG B 4 2.850 2.579 -4.125 1.00 0.00 C -ATOM 152 O ARG B 4 2.788 2.657 -5.310 1.00 0.00 O -ATOM 153 N ARG B 5 2.754 3.692 -3.302 1.00 0.00 N -ATOM 154 H ARG B 5 2.893 3.447 -2.305 1.00 0.00 H -ATOM 155 CA ARG B 5 2.973 4.996 -3.984 1.00 0.00 C -ATOM 156 HA ARG B 5 2.555 4.989 -4.965 1.00 0.00 H -ATOM 157 CB ARG B 5 2.412 6.137 -3.053 1.00 0.00 C -ATOM 158 HB2 ARG B 5 2.751 7.086 -3.441 1.00 0.00 H -ATOM 159 HB3 ARG B 5 1.269 5.932 -3.004 1.00 0.00 H -ATOM 160 CG ARG B 5 2.661 6.413 -1.660 1.00 0.00 C -ATOM 161 HG2 ARG B 5 1.871 6.938 -1.159 1.00 0.00 H -ATOM 162 HG3 ARG B 5 2.587 5.499 -1.260 1.00 0.00 H -ATOM 163 CD ARG B 5 4.117 7.068 -1.328 1.00 0.00 C -ATOM 164 HD2 ARG B 5 4.167 7.904 -1.810 1.00 0.00 H -ATOM 165 HD3 ARG B 5 4.139 7.409 -0.253 1.00 0.00 H -ATOM 166 NE ARG B 5 5.116 6.109 -1.516 1.00 0.00 N -ATOM 167 HE ARG B 5 5.455 5.800 -2.404 1.00 0.00 H -ATOM 168 CZ ARG B 5 5.545 5.041 -0.738 1.00 0.00 C -ATOM 169 NH1 ARG B 5 5.170 4.939 0.500 1.00 0.00 N -ATOM 170 HH11 ARG B 5 4.599 5.768 0.777 1.00 0.00 H -ATOM 171 HH12 ARG B 5 5.303 4.031 1.004 1.00 0.00 H -ATOM 172 NH2 ARG B 5 5.896 3.940 -1.263 1.00 0.00 N -ATOM 173 HH21 ARG B 5 6.064 3.726 -2.231 1.00 0.00 H -ATOM 174 HH22 ARG B 5 5.710 3.311 -0.598 1.00 0.00 H -ATOM 175 C ARG B 5 4.433 5.246 -4.379 1.00 0.00 C -ATOM 176 O ARG B 5 5.310 4.598 -3.841 1.00 0.00 O -ATOM 177 OXT ARG B 5 4.648 6.186 -5.195 1.00 0.00 O +ATOM 55 N ARG B 1 -1.720 -3.162 5.985 1.00 0.00 N +ATOM 56 H ARG B 1 -2.535 -3.188 5.393 1.00 0.00 H +ATOM 57 H2 ARG B 1 -1.961 -2.903 6.922 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.283 -4.088 6.033 1.00 0.00 H +ATOM 59 CA ARG B 1 -0.840 -2.161 5.365 1.00 0.00 C +ATOM 60 HA ARG B 1 -1.329 -1.265 4.989 1.00 0.00 H +ATOM 61 CB ARG B 1 0.222 -1.691 6.347 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -0.361 -1.489 7.283 1.00 0.00 H +ATOM 63 HB3 ARG B 1 0.955 -2.510 6.600 1.00 0.00 H +ATOM 64 CG ARG B 1 0.959 -0.429 5.798 1.00 0.00 C +ATOM 65 HG2 ARG B 1 1.981 -0.374 6.263 1.00 0.00 H +ATOM 66 HG3 ARG B 1 1.039 -0.362 4.697 1.00 0.00 H +ATOM 67 CD ARG B 1 0.245 0.857 6.318 1.00 0.00 C +ATOM 68 HD2 ARG B 1 0.190 0.705 7.374 1.00 0.00 H +ATOM 69 HD3 ARG B 1 0.872 1.718 6.071 1.00 0.00 H +ATOM 70 NE ARG B 1 -1.067 1.065 5.766 1.00 0.00 N +ATOM 71 HE ARG B 1 -1.262 0.698 4.861 1.00 0.00 H +ATOM 72 CZ ARG B 1 -2.027 1.760 6.257 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -1.976 2.405 7.407 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -1.159 2.380 8.007 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -2.667 3.085 7.569 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -3.143 1.855 5.601 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -3.331 1.306 4.760 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -3.881 2.440 5.999 1.00 0.00 H +ATOM 79 C ARG B 1 -0.255 -2.741 4.085 1.00 0.00 C +ATOM 80 O ARG B 1 0.845 -3.275 4.050 1.00 0.00 O +ATOM 81 N ARG B 2 -1.023 -2.765 2.984 1.00 0.00 N +ATOM 82 H ARG B 2 -1.980 -2.404 3.105 1.00 0.00 H +ATOM 83 CA ARG B 2 -0.494 -2.913 1.610 1.00 0.00 C +ATOM 84 HA ARG B 2 0.337 -3.601 1.609 1.00 0.00 H +ATOM 85 CB ARG B 2 -1.692 -3.470 0.760 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -2.084 -4.371 1.230 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.508 -2.735 0.755 1.00 0.00 H +ATOM 88 CG ARG B 2 -1.366 -3.948 -0.678 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -0.453 -4.427 -0.598 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -2.163 -4.621 -1.005 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.269 -2.903 -1.767 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.285 -2.615 -2.005 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -0.756 -1.984 -1.452 1.00 0.00 H +ATOM 94 NE ARG B 2 -0.579 -3.413 -3.021 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.122 -3.913 -3.690 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.618 -3.095 -3.415 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.375 -2.377 -2.633 1.00 0.00 N +ATOM 98 HH11 ARG B 2 1.174 -2.256 -1.596 1.00 0.00 H +ATOM 99 HH12 ARG B 2 2.275 -2.033 -2.923 1.00 0.00 H +ATOM 100 NH2 ARG B 2 1.148 -3.469 -4.512 1.00 0.00 N +ATOM 101 HH21 ARG B 2 0.759 -4.069 -5.150 1.00 0.00 H +ATOM 102 HH22 ARG B 2 2.093 -3.200 -4.637 1.00 0.00 H +ATOM 103 C ARG B 2 -0.094 -1.550 0.981 1.00 0.00 C +ATOM 104 O ARG B 2 0.815 -1.516 0.109 1.00 0.00 O +ATOM 105 N ARG B 3 -0.640 -0.449 1.503 1.00 0.00 N +ATOM 106 H ARG B 3 -1.382 -0.564 2.163 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.118 0.935 1.251 1.00 0.00 C +ATOM 108 HA ARG B 3 -0.520 1.341 0.321 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.625 1.809 2.450 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.726 1.732 2.440 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -0.266 1.446 3.353 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.321 3.293 2.360 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.733 3.529 2.455 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -0.676 3.591 1.361 1.00 0.00 H +ATOM 115 CD ARG B 3 -1.036 4.151 3.418 1.00 0.00 C +ATOM 116 HD2 ARG B 3 -0.832 3.869 4.466 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.614 5.152 3.360 1.00 0.00 H +ATOM 118 NE ARG B 3 -2.487 4.150 3.198 1.00 0.00 N +ATOM 119 HE ARG B 3 -3.000 3.294 3.320 1.00 0.00 H +ATOM 120 CZ ARG B 3 -3.301 5.120 2.888 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.918 6.309 2.489 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.060 6.361 1.910 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.484 7.131 2.207 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -4.629 5.052 2.974 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -5.066 4.182 3.129 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -5.110 5.755 2.569 1.00 0.00 H +ATOM 127 C ARG B 3 1.394 0.968 1.260 1.00 0.00 C +ATOM 128 O ARG B 3 1.918 0.628 2.321 1.00 0.00 O +ATOM 129 N ARG B 4 2.070 1.321 0.123 1.00 0.00 N +ATOM 130 H ARG B 4 3.069 1.252 0.168 1.00 0.00 H +ATOM 131 CA ARG B 4 1.516 1.930 -1.139 1.00 0.00 C +ATOM 132 HA ARG B 4 2.358 2.306 -1.732 1.00 0.00 H +ATOM 133 CB ARG B 4 0.807 0.858 -2.061 1.00 0.00 C +ATOM 134 HB2 ARG B 4 1.488 0.100 -2.323 1.00 0.00 H +ATOM 135 HB3 ARG B 4 -0.051 0.467 -1.491 1.00 0.00 H +ATOM 136 CG ARG B 4 0.204 1.313 -3.385 1.00 0.00 C +ATOM 137 HG2 ARG B 4 -0.261 0.525 -3.899 1.00 0.00 H +ATOM 138 HG3 ARG B 4 -0.529 2.025 -3.172 1.00 0.00 H +ATOM 139 CD ARG B 4 1.164 2.054 -4.344 1.00 0.00 C +ATOM 140 HD2 ARG B 4 2.147 2.262 -3.860 1.00 0.00 H +ATOM 141 HD3 ARG B 4 1.374 1.379 -5.159 1.00 0.00 H +ATOM 142 NE ARG B 4 0.555 3.325 -4.772 1.00 0.00 N +ATOM 143 HE ARG B 4 -0.142 3.215 -5.441 1.00 0.00 H +ATOM 144 CZ ARG B 4 0.538 4.459 -4.078 1.00 0.00 C +ATOM 145 NH1 ARG B 4 1.490 4.834 -3.257 1.00 0.00 N +ATOM 146 HH11 ARG B 4 2.409 4.389 -3.269 1.00 0.00 H +ATOM 147 HH12 ARG B 4 1.253 5.613 -2.645 1.00 0.00 H +ATOM 148 NH2 ARG B 4 -0.512 5.296 -4.048 1.00 0.00 N +ATOM 149 HH21 ARG B 4 -1.301 5.302 -4.698 1.00 0.00 H +ATOM 150 HH22 ARG B 4 -0.441 6.064 -3.329 1.00 0.00 H +ATOM 151 C ARG B 4 0.750 3.230 -0.816 1.00 0.00 C +ATOM 152 O ARG B 4 -0.451 3.300 -0.984 1.00 0.00 O +ATOM 153 N ARG B 5 1.478 4.205 -0.265 1.00 0.00 N +ATOM 154 H ARG B 5 2.507 4.049 -0.299 1.00 0.00 H +ATOM 155 CA ARG B 5 1.106 5.580 0.229 1.00 0.00 C +ATOM 156 HA ARG B 5 0.836 5.458 1.243 1.00 0.00 H +ATOM 157 CB ARG B 5 2.376 6.470 0.236 1.00 0.00 C +ATOM 158 HB2 ARG B 5 2.031 7.500 0.438 1.00 0.00 H +ATOM 159 HB3 ARG B 5 3.029 6.061 0.996 1.00 0.00 H +ATOM 160 CG ARG B 5 3.096 6.518 -1.099 1.00 0.00 C +ATOM 161 HG2 ARG B 5 3.374 5.464 -1.354 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.480 6.925 -1.940 1.00 0.00 H +ATOM 163 CD ARG B 5 4.377 7.402 -1.096 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.142 8.447 -1.247 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.856 7.266 -0.074 1.00 0.00 H +ATOM 166 NE ARG B 5 5.279 6.955 -2.169 1.00 0.00 N +ATOM 167 HE ARG B 5 5.646 6.051 -2.185 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.295 7.445 -3.393 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.753 8.568 -3.797 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.253 9.111 -3.179 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.907 8.860 -4.772 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.938 6.741 -4.279 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.210 5.835 -3.882 1.00 0.00 H +ATOM 174 HH22 ARG B 5 6.070 6.998 -5.267 1.00 0.00 H +ATOM 175 C ARG B 5 -0.111 6.188 -0.440 1.00 0.00 C +ATOM 176 O ARG B 5 0.013 6.584 -1.621 1.00 0.00 O +ATOM 177 OXT ARG B 5 -1.122 6.167 0.275 1.00 0.00 O TER 178 ARG B 5 -ATOM 179 N ASN C 1 4.676 -7.317 0.939 1.00 0.00 N -ATOM 180 H ASN C 1 5.445 -6.885 1.424 1.00 0.00 H -ATOM 181 H2 ASN C 1 4.715 -6.674 0.163 1.00 0.00 H -ATOM 182 H3 ASN C 1 4.834 -8.337 0.914 1.00 0.00 H -ATOM 183 CA ASN C 1 3.390 -6.971 1.596 1.00 0.00 C -ATOM 184 HA ASN C 1 2.655 -7.639 1.161 1.00 0.00 H -ATOM 185 CB ASN C 1 3.532 -6.821 3.082 1.00 0.00 C -ATOM 186 HB2 ASN C 1 3.747 -7.900 3.461 1.00 0.00 H -ATOM 187 HB3 ASN C 1 4.251 -6.147 3.265 1.00 0.00 H -ATOM 188 CG ASN C 1 2.176 -6.487 3.657 1.00 0.00 C -ATOM 189 OD1 ASN C 1 1.129 -6.566 3.075 1.00 0.00 O -ATOM 190 ND2 ASN C 1 2.122 -6.076 4.927 1.00 0.00 N -ATOM 191 HD21 ASN C 1 1.202 -5.659 5.246 1.00 0.00 H -ATOM 192 HD22 ASN C 1 2.864 -5.952 5.497 1.00 0.00 H -ATOM 193 C ASN C 1 3.005 -5.633 0.957 1.00 0.00 C -ATOM 194 O ASN C 1 3.935 -4.933 0.409 1.00 0.00 O -ATOM 195 N ASN C 2 1.701 -5.276 0.890 1.00 0.00 N -ATOM 196 H ASN C 2 1.099 -5.819 1.185 1.00 0.00 H -ATOM 197 CA ASN C 2 1.071 -4.097 0.364 1.00 0.00 C -ATOM 198 HA ASN C 2 1.649 -3.105 0.364 1.00 0.00 H -ATOM 199 CB ASN C 2 0.546 -4.376 -1.040 1.00 0.00 C -ATOM 200 HB2 ASN C 2 -0.120 -5.273 -1.025 1.00 0.00 H -ATOM 201 HB3 ASN C 2 -0.025 -3.564 -1.410 1.00 0.00 H -ATOM 202 CG ASN C 2 1.561 -4.528 -2.230 1.00 0.00 C -ATOM 203 OD1 ASN C 2 1.169 -4.826 -3.312 1.00 0.00 O -ATOM 204 ND2 ASN C 2 2.889 -4.389 -1.985 1.00 0.00 N -ATOM 205 HD21 ASN C 2 3.542 -4.477 -2.846 1.00 0.00 H -ATOM 206 HD22 ASN C 2 3.379 -4.180 -1.209 1.00 0.00 H -ATOM 207 C ASN C 2 -0.032 -3.581 1.366 1.00 0.00 C -ATOM 208 O ASN C 2 -1.216 -3.581 0.998 1.00 0.00 O -ATOM 209 N ASN C 3 0.339 -3.391 2.624 1.00 0.00 N -ATOM 210 H ASN C 3 -0.449 -3.585 3.287 1.00 0.00 H -ATOM 211 CA ASN C 3 1.262 -2.299 2.996 1.00 0.00 C -ATOM 212 HA ASN C 3 1.001 -1.376 2.560 1.00 0.00 H -ATOM 213 CB ASN C 3 1.244 -2.067 4.561 1.00 0.00 C -ATOM 214 HB2 ASN C 3 1.703 -2.936 5.117 1.00 0.00 H -ATOM 215 HB3 ASN C 3 2.016 -1.278 4.756 1.00 0.00 H -ATOM 216 CG ASN C 3 -0.119 -1.837 5.136 1.00 0.00 C -ATOM 217 OD1 ASN C 3 -0.615 -2.429 6.056 1.00 0.00 O -ATOM 218 ND2 ASN C 3 -0.982 -0.997 4.480 1.00 0.00 N -ATOM 219 HD21 ASN C 3 -1.987 -1.042 4.726 1.00 0.00 H -ATOM 220 HD22 ASN C 3 -0.747 -0.260 3.687 1.00 0.00 H -ATOM 221 C ASN C 3 2.747 -2.764 2.548 1.00 0.00 C -ATOM 222 O ASN C 3 3.258 -3.670 3.157 1.00 0.00 O -ATOM 223 N ASN C 4 3.487 -2.186 1.645 1.00 0.00 N -ATOM 224 H ASN C 4 4.389 -2.356 1.603 1.00 0.00 H -ATOM 225 CA ASN C 4 3.263 -0.873 0.867 1.00 0.00 C -ATOM 226 HA ASN C 4 3.955 -0.134 1.272 1.00 0.00 H -ATOM 227 CB ASN C 4 3.870 -0.956 -0.502 1.00 0.00 C -ATOM 228 HB2 ASN C 4 3.356 -1.643 -1.253 1.00 0.00 H -ATOM 229 HB3 ASN C 4 3.701 0.046 -0.868 1.00 0.00 H -ATOM 230 CG ASN C 4 5.352 -1.371 -0.493 1.00 0.00 C -ATOM 231 OD1 ASN C 4 5.746 -2.409 -0.741 1.00 0.00 O -ATOM 232 ND2 ASN C 4 6.150 -0.339 -0.046 1.00 0.00 N -ATOM 233 HD21 ASN C 4 6.913 -0.766 0.344 1.00 0.00 H -ATOM 234 HD22 ASN C 4 5.800 0.520 0.192 1.00 0.00 H -ATOM 235 C ASN C 4 1.892 -0.422 0.617 1.00 0.00 C -ATOM 236 O ASN C 4 1.020 -1.096 0.027 1.00 0.00 O -ATOM 237 N ASN C 5 1.452 0.861 0.975 1.00 0.00 N -ATOM 238 H ASN C 5 0.441 0.968 0.996 1.00 0.00 H -ATOM 239 CA ASN C 5 2.281 2.081 1.488 1.00 0.00 C -ATOM 240 HA ASN C 5 1.741 3.026 1.468 1.00 0.00 H -ATOM 241 CB ASN C 5 2.883 1.892 2.921 1.00 0.00 C -ATOM 242 HB2 ASN C 5 3.415 0.946 3.032 1.00 0.00 H -ATOM 243 HB3 ASN C 5 3.464 2.804 3.071 1.00 0.00 H -ATOM 244 CG ASN C 5 1.837 1.899 4.022 1.00 0.00 C -ATOM 245 OD1 ASN C 5 1.012 1.063 4.050 1.00 0.00 O -ATOM 246 ND2 ASN C 5 2.015 2.671 5.066 1.00 0.00 N -ATOM 247 HD21 ASN C 5 1.567 2.378 5.906 1.00 0.00 H -ATOM 248 HD22 ASN C 5 2.785 3.347 5.131 1.00 0.00 H -ATOM 249 C ASN C 5 3.317 2.369 0.405 1.00 0.00 C -ATOM 250 O ASN C 5 4.533 2.175 0.714 1.00 0.00 O -ATOM 251 OXT ASN C 5 2.857 2.817 -0.617 1.00 0.00 O +ATOM 179 N ASN C 1 2.169 -5.494 4.503 1.00 0.00 N +ATOM 180 H ASN C 1 1.938 -4.555 4.185 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.125 -5.636 4.604 1.00 0.00 H +ATOM 182 H3 ASN C 1 1.666 -5.572 5.407 1.00 0.00 H +ATOM 183 CA ASN C 1 1.764 -6.470 3.469 1.00 0.00 C +ATOM 184 HA ASN C 1 2.065 -7.429 3.833 1.00 0.00 H +ATOM 185 CB ASN C 1 0.236 -6.496 3.214 1.00 0.00 C +ATOM 186 HB2 ASN C 1 -0.161 -5.676 2.554 1.00 0.00 H +ATOM 187 HB3 ASN C 1 0.011 -7.473 2.753 1.00 0.00 H +ATOM 188 CG ASN C 1 -0.445 -6.515 4.569 1.00 0.00 C +ATOM 189 OD1 ASN C 1 -0.372 -5.558 5.330 1.00 0.00 O +ATOM 190 ND2 ASN C 1 -1.056 -7.609 4.952 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -1.430 -7.792 5.869 1.00 0.00 H +ATOM 192 HD22 ASN C 1 -1.066 -8.354 4.307 1.00 0.00 H +ATOM 193 C ASN C 1 2.608 -6.197 2.221 1.00 0.00 C +ATOM 194 O ASN C 1 3.781 -5.945 2.370 1.00 0.00 O +ATOM 195 N ASN C 2 2.066 -6.167 1.035 1.00 0.00 N +ATOM 196 H ASN C 2 1.071 -6.368 0.881 1.00 0.00 H +ATOM 197 CA ASN C 2 2.782 -6.097 -0.232 1.00 0.00 C +ATOM 198 HA ASN C 2 3.616 -6.781 -0.158 1.00 0.00 H +ATOM 199 CB ASN C 2 1.787 -6.532 -1.373 1.00 0.00 C +ATOM 200 HB2 ASN C 2 1.280 -5.599 -1.761 1.00 0.00 H +ATOM 201 HB3 ASN C 2 2.342 -7.002 -2.201 1.00 0.00 H +ATOM 202 CG ASN C 2 0.613 -7.435 -0.900 1.00 0.00 C +ATOM 203 OD1 ASN C 2 -0.327 -6.874 -0.409 1.00 0.00 O +ATOM 204 ND2 ASN C 2 0.619 -8.729 -1.043 1.00 0.00 N +ATOM 205 HD21 ASN C 2 -0.179 -9.346 -0.840 1.00 0.00 H +ATOM 206 HD22 ASN C 2 1.356 -9.048 -1.664 1.00 0.00 H +ATOM 207 C ASN C 2 3.363 -4.680 -0.481 1.00 0.00 C +ATOM 208 O ASN C 2 3.350 -4.239 -1.652 1.00 0.00 O +ATOM 209 N ASN C 3 3.721 -3.937 0.554 1.00 0.00 N +ATOM 210 H ASN C 3 3.767 -4.418 1.418 1.00 0.00 H +ATOM 211 CA ASN C 3 3.973 -2.483 0.495 1.00 0.00 C +ATOM 212 HA ASN C 3 3.249 -2.032 -0.180 1.00 0.00 H +ATOM 213 CB ASN C 3 3.736 -1.876 1.870 1.00 0.00 C +ATOM 214 HB2 ASN C 3 4.052 -0.809 1.849 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.659 -1.949 2.207 1.00 0.00 H +ATOM 216 CG ASN C 3 4.397 -2.656 2.995 1.00 0.00 C +ATOM 217 OD1 ASN C 3 3.826 -3.394 3.797 1.00 0.00 O +ATOM 218 ND2 ASN C 3 5.686 -2.497 3.114 1.00 0.00 N +ATOM 219 HD21 ASN C 3 6.122 -2.759 3.949 1.00 0.00 H +ATOM 220 HD22 ASN C 3 6.103 -1.786 2.531 1.00 0.00 H +ATOM 221 C ASN C 3 5.309 -2.062 -0.132 1.00 0.00 C +ATOM 222 O ASN C 3 6.167 -1.447 0.505 1.00 0.00 O +ATOM 223 N ASN C 4 5.340 -2.267 -1.440 1.00 0.00 N +ATOM 224 H ASN C 4 4.652 -2.892 -1.802 1.00 0.00 H +ATOM 225 CA ASN C 4 5.938 -1.295 -2.358 1.00 0.00 C +ATOM 226 HA ASN C 4 6.954 -1.168 -2.055 1.00 0.00 H +ATOM 227 CB ASN C 4 5.920 -1.832 -3.829 1.00 0.00 C +ATOM 228 HB2 ASN C 4 6.730 -1.467 -4.442 1.00 0.00 H +ATOM 229 HB3 ASN C 4 6.059 -2.928 -3.827 1.00 0.00 H +ATOM 230 CG ASN C 4 4.722 -1.420 -4.645 1.00 0.00 C +ATOM 231 OD1 ASN C 4 3.673 -2.015 -4.486 1.00 0.00 O +ATOM 232 ND2 ASN C 4 4.743 -0.460 -5.524 1.00 0.00 N +ATOM 233 HD21 ASN C 4 3.896 -0.276 -6.021 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.573 0.016 -5.731 1.00 0.00 H +ATOM 235 C ASN C 4 5.203 0.006 -2.182 1.00 0.00 C +ATOM 236 O ASN C 4 3.936 -0.001 -2.091 1.00 0.00 O +ATOM 237 N ASN C 5 5.897 1.168 -2.153 1.00 0.00 N +ATOM 238 H ASN C 5 6.924 1.247 -2.395 1.00 0.00 H +ATOM 239 CA ASN C 5 5.303 2.408 -1.668 1.00 0.00 C +ATOM 240 HA ASN C 5 4.332 2.162 -1.328 1.00 0.00 H +ATOM 241 CB ASN C 5 6.178 2.826 -0.453 1.00 0.00 C +ATOM 242 HB2 ASN C 5 6.622 1.979 0.118 1.00 0.00 H +ATOM 243 HB3 ASN C 5 7.087 3.438 -0.735 1.00 0.00 H +ATOM 244 CG ASN C 5 5.449 3.686 0.505 1.00 0.00 C +ATOM 245 OD1 ASN C 5 4.240 3.675 0.570 1.00 0.00 O +ATOM 246 ND2 ASN C 5 6.110 4.560 1.238 1.00 0.00 N +ATOM 247 HD21 ASN C 5 5.656 5.166 1.896 1.00 0.00 H +ATOM 248 HD22 ASN C 5 7.072 4.665 0.967 1.00 0.00 H +ATOM 249 C ASN C 5 5.106 3.517 -2.623 1.00 0.00 C +ATOM 250 O ASN C 5 5.979 4.440 -2.753 1.00 0.00 O +ATOM 251 OXT ASN C 5 3.972 3.608 -3.140 1.00 0.00 O TER 252 ASN C 5 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -2.674 -3.853 10.236 1.00 0.00 N -ATOM 2 H ALA A 1 -2.047 -3.536 10.980 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.526 -4.801 10.194 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.611 -3.728 10.484 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.276 -3.205 8.978 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.270 -3.476 8.665 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.126 -3.688 7.750 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.143 -3.412 7.737 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -2.667 -3.171 6.881 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -3.097 -4.775 7.725 1.00 0.00 H -ATOM 11 C ALA A 1 -2.510 -1.691 9.082 1.00 0.00 C -ATOM 12 O ALA A 1 -3.325 -1.333 9.921 1.00 0.00 O -ATOM 13 N ALA A 2 -1.763 -0.973 8.201 1.00 0.00 N -ATOM 14 H ALA A 2 -1.013 -1.480 7.641 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.150 0.398 7.810 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.382 0.948 8.754 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.996 0.999 7.033 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.884 0.428 6.207 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.179 2.014 6.857 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.022 0.965 7.649 1.00 0.00 H -ATOM 21 C ALA A 2 -3.430 0.358 7.030 1.00 0.00 C -ATOM 22 O ALA A 2 -3.707 -0.671 6.370 1.00 0.00 O -ATOM 23 N ALA A 3 -4.233 1.459 7.126 1.00 0.00 N -ATOM 24 H ALA A 3 -3.833 2.259 7.707 1.00 0.00 H -ATOM 25 CA ALA A 3 -5.535 1.522 6.509 1.00 0.00 C -ATOM 26 HA ALA A 3 -5.967 0.624 6.863 1.00 0.00 H -ATOM 27 CB ALA A 3 -6.285 2.711 7.147 1.00 0.00 C -ATOM 28 HB1 ALA A 3 -5.747 3.629 7.213 1.00 0.00 H -ATOM 29 HB2 ALA A 3 -7.277 2.868 6.619 1.00 0.00 H -ATOM 30 HB3 ALA A 3 -6.528 2.488 8.164 1.00 0.00 H -ATOM 31 C ALA A 3 -5.549 1.641 4.979 1.00 0.00 C -ATOM 32 O ALA A 3 -5.990 2.675 4.444 1.00 0.00 O -ATOM 33 N ALA A 4 -5.063 0.664 4.265 1.00 0.00 N -ATOM 34 H ALA A 4 -4.626 -0.055 4.873 1.00 0.00 H -ATOM 35 CA ALA A 4 -5.124 0.540 2.847 1.00 0.00 C -ATOM 36 HA ALA A 4 -4.219 -0.056 2.655 1.00 0.00 H -ATOM 37 CB ALA A 4 -6.321 -0.294 2.357 1.00 0.00 C -ATOM 38 HB1 ALA A 4 -7.177 0.389 2.317 1.00 0.00 H -ATOM 39 HB2 ALA A 4 -6.071 -0.747 1.417 1.00 0.00 H -ATOM 40 HB3 ALA A 4 -6.623 -1.074 3.079 1.00 0.00 H -ATOM 41 C ALA A 4 -4.791 1.871 2.016 1.00 0.00 C -ATOM 42 O ALA A 4 -5.480 2.243 1.104 1.00 0.00 O -ATOM 43 N ALA A 5 -3.705 2.559 2.241 1.00 0.00 N -ATOM 44 H ALA A 5 -3.746 3.529 1.837 1.00 0.00 H -ATOM 45 CA ALA A 5 -2.357 2.087 2.532 1.00 0.00 C -ATOM 46 HA ALA A 5 -1.807 2.924 2.172 1.00 0.00 H -ATOM 47 CB ALA A 5 -2.067 1.915 4.030 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.255 0.871 4.395 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -1.089 2.244 4.236 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.766 2.623 4.582 1.00 0.00 H -ATOM 51 C ALA A 5 -1.944 0.926 1.571 1.00 0.00 C -ATOM 52 O ALA A 5 -1.651 -0.150 2.054 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.965 1.125 0.359 1.00 0.00 O +ATOM 1 N ALA A 1 -9.621 -0.961 -5.819 1.00 0.00 N +ATOM 2 H ALA A 1 -10.426 -1.039 -5.195 1.00 0.00 H +ATOM 3 H2 ALA A 1 -9.896 -1.124 -6.795 1.00 0.00 H +ATOM 4 H3 ALA A 1 -9.260 -0.023 -5.721 1.00 0.00 H +ATOM 5 CA ALA A 1 -8.517 -1.902 -5.475 1.00 0.00 C +ATOM 6 HA ALA A 1 -8.903 -2.902 -5.642 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.305 -1.727 -6.395 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.716 -0.892 -6.137 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.701 -2.644 -6.176 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.567 -1.730 -7.472 1.00 0.00 H +ATOM 11 C ALA A 1 -8.090 -1.591 -4.031 1.00 0.00 C +ATOM 12 O ALA A 1 -8.039 -0.395 -3.710 1.00 0.00 O +ATOM 13 N ALA A 2 -7.677 -2.620 -3.206 1.00 0.00 N +ATOM 14 H ALA A 2 -7.780 -3.585 -3.549 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.114 -2.354 -1.887 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.632 -1.571 -1.481 1.00 0.00 H +ATOM 17 CB ALA A 2 -7.423 -3.529 -1.010 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.092 -3.402 0.030 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.524 -3.692 -1.083 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -7.069 -4.399 -1.507 1.00 0.00 H +ATOM 21 C ALA A 2 -5.643 -1.979 -1.826 1.00 0.00 C +ATOM 22 O ALA A 2 -4.765 -2.480 -1.073 1.00 0.00 O +ATOM 23 N ALA A 3 -5.307 -0.969 -2.651 1.00 0.00 N +ATOM 24 H ALA A 3 -5.939 -0.446 -3.170 1.00 0.00 H +ATOM 25 CA ALA A 3 -3.938 -0.417 -2.751 1.00 0.00 C +ATOM 26 HA ALA A 3 -3.248 -1.212 -2.797 1.00 0.00 H +ATOM 27 CB ALA A 3 -3.797 0.452 -3.987 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -4.154 1.438 -3.712 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -2.744 0.445 -4.349 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -4.449 0.071 -4.780 1.00 0.00 H +ATOM 31 C ALA A 3 -3.551 0.350 -1.467 1.00 0.00 C +ATOM 32 O ALA A 3 -2.469 0.086 -1.028 1.00 0.00 O +ATOM 33 N ALA A 4 -4.339 1.326 -0.994 1.00 0.00 N +ATOM 34 H ALA A 4 -5.078 1.721 -1.586 1.00 0.00 H +ATOM 35 CA ALA A 4 -3.849 2.189 0.090 1.00 0.00 C +ATOM 36 HA ALA A 4 -2.744 2.204 0.066 1.00 0.00 H +ATOM 37 CB ALA A 4 -4.450 3.575 -0.193 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -5.514 3.571 -0.039 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -4.036 4.306 0.506 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -4.202 3.852 -1.236 1.00 0.00 H +ATOM 41 C ALA A 4 -4.212 1.560 1.499 1.00 0.00 C +ATOM 42 O ALA A 4 -4.532 2.325 2.412 1.00 0.00 O +ATOM 43 N ALA A 5 -4.188 0.241 1.664 1.00 0.00 N +ATOM 44 H ALA A 5 -3.908 -0.321 0.828 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.679 -0.488 2.891 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.199 0.273 3.541 1.00 0.00 H +ATOM 47 CB ALA A 5 -5.630 -1.636 2.376 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -5.959 -2.143 3.260 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -6.525 -1.227 1.973 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -5.084 -2.300 1.727 1.00 0.00 H +ATOM 51 C ALA A 5 -3.589 -0.996 3.761 1.00 0.00 C +ATOM 52 O ALA A 5 -3.709 -2.023 4.490 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.576 -0.275 3.777 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ARG B 1 -1.805 -1.602 -0.109 1.00 0.00 N -ATOM 56 H ARG B 1 -1.164 -2.445 -0.095 1.00 0.00 H -ATOM 57 H2 ARG B 1 -1.858 -1.321 0.857 1.00 0.00 H -ATOM 58 H3 ARG B 1 -1.359 -0.874 -0.697 1.00 0.00 H -ATOM 59 CA ARG B 1 -3.087 -1.975 -0.721 1.00 0.00 C -ATOM 60 HA ARG B 1 -3.597 -2.693 -0.025 1.00 0.00 H -ATOM 61 CB ARG B 1 -4.015 -0.758 -0.970 1.00 0.00 C -ATOM 62 HB2 ARG B 1 -4.139 -0.208 -0.014 1.00 0.00 H -ATOM 63 HB3 ARG B 1 -3.466 -0.186 -1.721 1.00 0.00 H -ATOM 64 CG ARG B 1 -5.408 -1.096 -1.474 1.00 0.00 C -ATOM 65 HG2 ARG B 1 -5.322 -1.746 -2.307 1.00 0.00 H -ATOM 66 HG3 ARG B 1 -5.951 -1.622 -0.685 1.00 0.00 H -ATOM 67 CD ARG B 1 -6.145 0.251 -1.777 1.00 0.00 C -ATOM 68 HD2 ARG B 1 -5.847 0.926 -0.987 1.00 0.00 H -ATOM 69 HD3 ARG B 1 -5.821 0.687 -2.745 1.00 0.00 H -ATOM 70 NE ARG B 1 -7.623 0.133 -1.683 1.00 0.00 N -ATOM 71 HE ARG B 1 -8.069 -0.485 -2.332 1.00 0.00 H -ATOM 72 CZ ARG B 1 -8.462 0.721 -0.839 1.00 0.00 C -ATOM 73 NH1 ARG B 1 -8.178 1.682 0.022 1.00 0.00 N -ATOM 74 HH11 ARG B 1 -7.205 1.904 0.348 1.00 0.00 H -ATOM 75 HH12 ARG B 1 -8.931 2.191 0.431 1.00 0.00 H -ATOM 76 NH2 ARG B 1 -9.694 0.196 -0.706 1.00 0.00 N -ATOM 77 HH21 ARG B 1 -9.916 -0.697 -1.023 1.00 0.00 H -ATOM 78 HH22 ARG B 1 -10.407 0.631 -0.083 1.00 0.00 H -ATOM 79 C ARG B 1 -2.816 -2.829 -2.015 1.00 0.00 C -ATOM 80 O ARG B 1 -3.331 -3.884 -2.164 1.00 0.00 O -ATOM 81 N ARG B 2 -2.095 -2.205 -2.950 1.00 0.00 N -ATOM 82 H ARG B 2 -1.984 -1.222 -2.838 1.00 0.00 H -ATOM 83 CA ARG B 2 -1.378 -2.827 -4.076 1.00 0.00 C -ATOM 84 HA ARG B 2 -0.891 -3.708 -3.661 1.00 0.00 H -ATOM 85 CB ARG B 2 -2.359 -3.113 -5.262 1.00 0.00 C -ATOM 86 HB2 ARG B 2 -3.208 -2.496 -5.164 1.00 0.00 H -ATOM 87 HB3 ARG B 2 -1.877 -2.899 -6.169 1.00 0.00 H -ATOM 88 CG ARG B 2 -2.853 -4.559 -5.404 1.00 0.00 C -ATOM 89 HG2 ARG B 2 -3.336 -4.889 -4.447 1.00 0.00 H -ATOM 90 HG3 ARG B 2 -3.585 -4.610 -6.290 1.00 0.00 H -ATOM 91 CD ARG B 2 -1.810 -5.575 -5.519 1.00 0.00 C -ATOM 92 HD2 ARG B 2 -1.085 -5.508 -4.689 1.00 0.00 H -ATOM 93 HD3 ARG B 2 -2.385 -6.545 -5.586 1.00 0.00 H -ATOM 94 NE ARG B 2 -1.109 -5.503 -6.826 1.00 0.00 N -ATOM 95 HE ARG B 2 -1.648 -5.781 -7.692 1.00 0.00 H -ATOM 96 CZ ARG B 2 0.207 -5.411 -7.013 1.00 0.00 C -ATOM 97 NH1 ARG B 2 1.211 -5.288 -6.172 1.00 0.00 N -ATOM 98 HH11 ARG B 2 1.039 -5.490 -5.164 1.00 0.00 H -ATOM 99 HH12 ARG B 2 2.069 -5.226 -6.514 1.00 0.00 H -ATOM 100 NH2 ARG B 2 0.570 -5.390 -8.279 1.00 0.00 N -ATOM 101 HH21 ARG B 2 -0.067 -5.537 -9.054 1.00 0.00 H -ATOM 102 HH22 ARG B 2 1.598 -5.365 -8.439 1.00 0.00 H -ATOM 103 C ARG B 2 -0.329 -1.767 -4.510 1.00 0.00 C -ATOM 104 O ARG B 2 0.826 -2.070 -4.380 1.00 0.00 O -ATOM 105 N ARG B 3 -0.791 -0.561 -4.844 1.00 0.00 N -ATOM 106 H ARG B 3 -1.788 -0.548 -5.104 1.00 0.00 H -ATOM 107 CA ARG B 3 -0.081 0.682 -4.370 1.00 0.00 C -ATOM 108 HA ARG B 3 0.797 0.856 -5.036 1.00 0.00 H -ATOM 109 CB ARG B 3 -1.132 1.745 -4.786 1.00 0.00 C -ATOM 110 HB2 ARG B 3 -1.536 1.616 -5.822 1.00 0.00 H -ATOM 111 HB3 ARG B 3 -2.051 1.569 -4.208 1.00 0.00 H -ATOM 112 CG ARG B 3 -0.805 3.226 -4.475 1.00 0.00 C -ATOM 113 HG2 ARG B 3 0.114 3.416 -5.147 1.00 0.00 H -ATOM 114 HG3 ARG B 3 -1.583 3.929 -4.857 1.00 0.00 H -ATOM 115 CD ARG B 3 -0.524 3.555 -3.013 1.00 0.00 C -ATOM 116 HD2 ARG B 3 0.494 3.071 -2.799 1.00 0.00 H -ATOM 117 HD3 ARG B 3 -0.380 4.645 -2.880 1.00 0.00 H -ATOM 118 NE ARG B 3 -1.539 3.056 -2.103 1.00 0.00 N -ATOM 119 HE ARG B 3 -1.194 2.250 -1.574 1.00 0.00 H -ATOM 120 CZ ARG B 3 -2.621 3.715 -1.646 1.00 0.00 C -ATOM 121 NH1 ARG B 3 -2.852 4.963 -2.096 1.00 0.00 N -ATOM 122 HH11 ARG B 3 -2.337 5.338 -2.826 1.00 0.00 H -ATOM 123 HH12 ARG B 3 -3.668 5.320 -1.709 1.00 0.00 H -ATOM 124 NH2 ARG B 3 -3.304 3.227 -0.688 1.00 0.00 N -ATOM 125 HH21 ARG B 3 -2.918 2.373 -0.350 1.00 0.00 H -ATOM 126 HH22 ARG B 3 -4.138 3.556 -0.367 1.00 0.00 H -ATOM 127 C ARG B 3 0.270 0.614 -2.802 1.00 0.00 C -ATOM 128 O ARG B 3 -0.614 0.248 -2.035 1.00 0.00 O -ATOM 129 N ARG B 4 1.511 0.985 -2.383 1.00 0.00 N -ATOM 130 H ARG B 4 1.415 0.977 -1.368 1.00 0.00 H -ATOM 131 CA ARG B 4 2.750 1.208 -3.127 1.00 0.00 C -ATOM 132 HA ARG B 4 3.559 1.294 -2.361 1.00 0.00 H -ATOM 133 CB ARG B 4 3.411 -0.012 -3.861 1.00 0.00 C -ATOM 134 HB2 ARG B 4 3.814 -0.668 -3.197 1.00 0.00 H -ATOM 135 HB3 ARG B 4 2.697 -0.602 -4.485 1.00 0.00 H -ATOM 136 CG ARG B 4 4.588 0.137 -4.910 1.00 0.00 C -ATOM 137 HG2 ARG B 4 4.690 -0.871 -5.158 1.00 0.00 H -ATOM 138 HG3 ARG B 4 4.217 0.645 -5.854 1.00 0.00 H -ATOM 139 CD ARG B 4 5.746 0.888 -4.270 1.00 0.00 C -ATOM 140 HD2 ARG B 4 5.515 1.040 -3.222 1.00 0.00 H -ATOM 141 HD3 ARG B 4 6.598 0.244 -4.361 1.00 0.00 H -ATOM 142 NE ARG B 4 6.023 2.212 -4.808 1.00 0.00 N -ATOM 143 HE ARG B 4 5.884 3.077 -4.223 1.00 0.00 H -ATOM 144 CZ ARG B 4 6.518 2.455 -6.008 1.00 0.00 C -ATOM 145 NH1 ARG B 4 6.824 1.591 -6.875 1.00 0.00 N -ATOM 146 HH11 ARG B 4 6.715 0.622 -6.811 1.00 0.00 H -ATOM 147 HH12 ARG B 4 7.183 2.055 -7.723 1.00 0.00 H -ATOM 148 NH2 ARG B 4 6.561 3.692 -6.441 1.00 0.00 N -ATOM 149 HH21 ARG B 4 6.750 3.814 -7.392 1.00 0.00 H -ATOM 150 HH22 ARG B 4 6.327 4.456 -5.740 1.00 0.00 H -ATOM 151 C ARG B 4 2.677 2.512 -3.935 1.00 0.00 C -ATOM 152 O ARG B 4 2.335 2.573 -5.106 1.00 0.00 O -ATOM 153 N ARG B 5 2.718 3.634 -3.165 1.00 0.00 N -ATOM 154 H ARG B 5 3.131 3.508 -2.252 1.00 0.00 H -ATOM 155 CA ARG B 5 3.076 4.956 -3.776 1.00 0.00 C -ATOM 156 HA ARG B 5 2.604 5.039 -4.762 1.00 0.00 H -ATOM 157 CB ARG B 5 2.402 6.096 -3.004 1.00 0.00 C -ATOM 158 HB2 ARG B 5 2.305 6.985 -3.583 1.00 0.00 H -ATOM 159 HB3 ARG B 5 1.340 5.800 -3.002 1.00 0.00 H -ATOM 160 CG ARG B 5 2.731 6.537 -1.546 1.00 0.00 C -ATOM 161 HG2 ARG B 5 2.071 7.326 -1.111 1.00 0.00 H -ATOM 162 HG3 ARG B 5 2.555 5.632 -0.832 1.00 0.00 H -ATOM 163 CD ARG B 5 4.139 7.124 -1.341 1.00 0.00 C -ATOM 164 HD2 ARG B 5 4.362 7.766 -2.183 1.00 0.00 H -ATOM 165 HD3 ARG B 5 4.172 7.777 -0.412 1.00 0.00 H -ATOM 166 NE ARG B 5 5.157 6.047 -1.238 1.00 0.00 N -ATOM 167 HE ARG B 5 5.605 5.780 -2.119 1.00 0.00 H -ATOM 168 CZ ARG B 5 5.345 5.193 -0.256 1.00 0.00 C -ATOM 169 NH1 ARG B 5 4.892 5.489 0.892 1.00 0.00 N -ATOM 170 HH11 ARG B 5 4.633 6.502 0.980 1.00 0.00 H -ATOM 171 HH12 ARG B 5 5.031 4.909 1.640 1.00 0.00 H -ATOM 172 NH2 ARG B 5 5.906 4.076 -0.433 1.00 0.00 N -ATOM 173 HH21 ARG B 5 6.112 3.850 -1.387 1.00 0.00 H -ATOM 174 HH22 ARG B 5 5.787 3.386 0.277 1.00 0.00 H -ATOM 175 C ARG B 5 4.607 5.035 -4.064 1.00 0.00 C -ATOM 176 O ARG B 5 5.360 4.362 -3.263 1.00 0.00 O -ATOM 177 OXT ARG B 5 4.978 5.502 -5.145 1.00 0.00 O +ATOM 55 N ARG B 1 -1.843 -2.938 6.060 1.00 0.00 N +ATOM 56 H ARG B 1 -2.739 -2.924 5.562 1.00 0.00 H +ATOM 57 H2 ARG B 1 -2.086 -2.558 6.968 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.421 -3.902 6.160 1.00 0.00 H +ATOM 59 CA ARG B 1 -0.886 -2.079 5.324 1.00 0.00 C +ATOM 60 HA ARG B 1 -1.321 -1.224 4.926 1.00 0.00 H +ATOM 61 CB ARG B 1 0.195 -1.583 6.307 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -0.282 -1.349 7.244 1.00 0.00 H +ATOM 63 HB3 ARG B 1 0.952 -2.364 6.391 1.00 0.00 H +ATOM 64 CG ARG B 1 0.874 -0.239 5.912 1.00 0.00 C +ATOM 65 HG2 ARG B 1 1.929 -0.116 6.208 1.00 0.00 H +ATOM 66 HG3 ARG B 1 1.023 -0.164 4.833 1.00 0.00 H +ATOM 67 CD ARG B 1 0.136 1.048 6.300 1.00 0.00 C +ATOM 68 HD2 ARG B 1 0.120 1.211 7.373 1.00 0.00 H +ATOM 69 HD3 ARG B 1 0.621 1.862 5.768 1.00 0.00 H +ATOM 70 NE ARG B 1 -1.219 1.087 5.816 1.00 0.00 N +ATOM 71 HE ARG B 1 -1.451 0.781 4.893 1.00 0.00 H +ATOM 72 CZ ARG B 1 -2.311 1.744 6.292 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -2.258 2.558 7.313 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -1.379 2.734 7.788 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -3.134 2.949 7.679 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -3.431 1.670 5.614 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -3.376 1.038 4.901 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -4.258 2.180 5.834 1.00 0.00 H +ATOM 79 C ARG B 1 -0.345 -2.733 4.075 1.00 0.00 C +ATOM 80 O ARG B 1 0.850 -3.132 3.993 1.00 0.00 O +ATOM 81 N ARG B 2 -1.167 -2.795 2.997 1.00 0.00 N +ATOM 82 H ARG B 2 -2.158 -2.705 3.131 1.00 0.00 H +ATOM 83 CA ARG B 2 -0.668 -2.916 1.577 1.00 0.00 C +ATOM 84 HA ARG B 2 0.214 -3.526 1.596 1.00 0.00 H +ATOM 85 CB ARG B 2 -1.672 -3.584 0.597 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -2.056 -4.509 1.112 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.541 -2.903 0.395 1.00 0.00 H +ATOM 88 CG ARG B 2 -1.057 -4.061 -0.760 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -0.009 -4.183 -0.659 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -1.402 -5.063 -1.000 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.332 -3.199 -2.016 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.336 -3.464 -2.263 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -1.215 -2.132 -1.772 1.00 0.00 H +ATOM 94 NE ARG B 2 -0.448 -3.591 -3.156 1.00 0.00 N +ATOM 95 HE ARG B 2 -0.797 -4.288 -3.803 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.753 -3.093 -3.481 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.177 -2.248 -2.676 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.731 -2.132 -1.753 1.00 0.00 H +ATOM 99 HH12 ARG B 2 1.981 -1.789 -2.965 1.00 0.00 H +ATOM 100 NH2 ARG B 2 1.542 -3.453 -4.459 1.00 0.00 N +ATOM 101 HH21 ARG B 2 1.231 -4.070 -5.188 1.00 0.00 H +ATOM 102 HH22 ARG B 2 2.533 -3.200 -4.418 1.00 0.00 H +ATOM 103 C ARG B 2 -0.134 -1.559 1.061 1.00 0.00 C +ATOM 104 O ARG B 2 0.664 -1.577 0.122 1.00 0.00 O +ATOM 105 N ARG B 3 -0.606 -0.484 1.698 1.00 0.00 N +ATOM 106 H ARG B 3 -1.316 -0.661 2.381 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.173 0.881 1.398 1.00 0.00 C +ATOM 108 HA ARG B 3 -0.637 1.272 0.448 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.749 1.859 2.453 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.807 1.652 2.490 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -0.299 1.538 3.387 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.589 3.354 2.181 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.447 3.551 2.331 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -0.966 3.605 1.199 1.00 0.00 H +ATOM 115 CD ARG B 3 -1.219 4.241 3.314 1.00 0.00 C +ATOM 116 HD2 ARG B 3 -0.933 3.787 4.261 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.776 5.235 3.265 1.00 0.00 H +ATOM 118 NE ARG B 3 -2.716 4.358 3.401 1.00 0.00 N +ATOM 119 HE ARG B 3 -3.176 3.614 3.819 1.00 0.00 H +ATOM 120 CZ ARG B 3 -3.451 5.373 2.998 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -2.902 6.398 2.334 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.070 6.139 1.746 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.525 7.050 1.844 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -4.722 5.411 3.132 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -5.155 4.492 3.370 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -5.298 6.129 2.718 1.00 0.00 H +ATOM 127 C ARG B 3 1.355 1.055 1.318 1.00 0.00 C +ATOM 128 O ARG B 3 2.032 0.796 2.330 1.00 0.00 O +ATOM 129 N ARG B 4 1.971 1.476 0.235 1.00 0.00 N +ATOM 130 H ARG B 4 3.000 1.559 0.373 1.00 0.00 H +ATOM 131 CA ARG B 4 1.483 2.053 -1.039 1.00 0.00 C +ATOM 132 HA ARG B 4 2.301 2.437 -1.624 1.00 0.00 H +ATOM 133 CB ARG B 4 0.827 0.952 -1.886 1.00 0.00 C +ATOM 134 HB2 ARG B 4 1.528 0.223 -2.104 1.00 0.00 H +ATOM 135 HB3 ARG B 4 0.102 0.430 -1.261 1.00 0.00 H +ATOM 136 CG ARG B 4 0.227 1.253 -3.273 1.00 0.00 C +ATOM 137 HG2 ARG B 4 -0.057 0.323 -3.753 1.00 0.00 H +ATOM 138 HG3 ARG B 4 -0.649 1.868 -3.129 1.00 0.00 H +ATOM 139 CD ARG B 4 1.169 2.038 -4.203 1.00 0.00 C +ATOM 140 HD2 ARG B 4 2.121 2.245 -3.709 1.00 0.00 H +ATOM 141 HD3 ARG B 4 1.344 1.470 -5.096 1.00 0.00 H +ATOM 142 NE ARG B 4 0.612 3.310 -4.672 1.00 0.00 N +ATOM 143 HE ARG B 4 -0.132 3.212 -5.344 1.00 0.00 H +ATOM 144 CZ ARG B 4 0.643 4.400 -3.977 1.00 0.00 C +ATOM 145 NH1 ARG B 4 1.564 4.754 -3.163 1.00 0.00 N +ATOM 146 HH11 ARG B 4 2.479 4.257 -3.135 1.00 0.00 H +ATOM 147 HH12 ARG B 4 1.351 5.518 -2.523 1.00 0.00 H +ATOM 148 NH2 ARG B 4 -0.326 5.219 -4.002 1.00 0.00 N +ATOM 149 HH21 ARG B 4 -1.213 5.017 -4.368 1.00 0.00 H +ATOM 150 HH22 ARG B 4 -0.331 5.785 -3.167 1.00 0.00 H +ATOM 151 C ARG B 4 0.717 3.337 -0.711 1.00 0.00 C +ATOM 152 O ARG B 4 -0.480 3.383 -1.025 1.00 0.00 O +ATOM 153 N ARG B 5 1.459 4.258 -0.043 1.00 0.00 N +ATOM 154 H ARG B 5 2.427 3.922 0.213 1.00 0.00 H +ATOM 155 CA ARG B 5 1.046 5.615 0.478 1.00 0.00 C +ATOM 156 HA ARG B 5 0.804 5.595 1.518 1.00 0.00 H +ATOM 157 CB ARG B 5 2.272 6.623 0.413 1.00 0.00 C +ATOM 158 HB2 ARG B 5 1.983 7.683 0.620 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.967 6.317 1.199 1.00 0.00 H +ATOM 160 CG ARG B 5 3.023 6.509 -0.913 1.00 0.00 C +ATOM 161 HG2 ARG B 5 3.201 5.440 -1.137 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.364 6.830 -1.695 1.00 0.00 H +ATOM 163 CD ARG B 5 4.416 7.191 -0.990 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.275 8.298 -0.983 1.00 0.00 H +ATOM 165 HD3 ARG B 5 5.006 6.973 -0.075 1.00 0.00 H +ATOM 166 NE ARG B 5 5.087 6.730 -2.248 1.00 0.00 N +ATOM 167 HE ARG B 5 5.509 5.837 -2.204 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.115 7.303 -3.371 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.725 8.541 -3.581 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.695 9.107 -2.788 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.543 8.940 -4.520 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.541 6.639 -4.389 1.00 0.00 N +ATOM 173 HH21 ARG B 5 5.751 5.681 -4.175 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.874 7.147 -5.178 1.00 0.00 H +ATOM 175 C ARG B 5 -0.140 6.104 -0.318 1.00 0.00 C +ATOM 176 O ARG B 5 -0.050 6.218 -1.541 1.00 0.00 O +ATOM 177 OXT ARG B 5 -1.170 6.243 0.388 1.00 0.00 O TER 178 ARG B 5 -ATOM 179 N ASN C 1 4.725 -7.925 0.921 1.00 0.00 N -ATOM 180 H ASN C 1 5.255 -7.029 0.752 1.00 0.00 H -ATOM 181 H2 ASN C 1 4.620 -8.459 0.032 1.00 0.00 H -ATOM 182 H3 ASN C 1 5.277 -8.353 1.688 1.00 0.00 H -ATOM 183 CA ASN C 1 3.380 -7.499 1.525 1.00 0.00 C -ATOM 184 HA ASN C 1 2.684 -8.237 1.121 1.00 0.00 H -ATOM 185 CB ASN C 1 3.473 -7.303 3.088 1.00 0.00 C -ATOM 186 HB2 ASN C 1 3.927 -8.240 3.494 1.00 0.00 H -ATOM 187 HB3 ASN C 1 4.137 -6.435 3.304 1.00 0.00 H -ATOM 188 CG ASN C 1 2.113 -7.055 3.725 1.00 0.00 C -ATOM 189 OD1 ASN C 1 1.080 -7.260 3.139 1.00 0.00 O -ATOM 190 ND2 ASN C 1 2.101 -6.750 5.019 1.00 0.00 N -ATOM 191 HD21 ASN C 1 1.169 -6.469 5.346 1.00 0.00 H -ATOM 192 HD22 ASN C 1 2.979 -6.523 5.423 1.00 0.00 H -ATOM 193 C ASN C 1 2.969 -6.188 0.841 1.00 0.00 C -ATOM 194 O ASN C 1 3.780 -5.495 0.242 1.00 0.00 O -ATOM 195 N ASN C 2 1.694 -5.781 0.909 1.00 0.00 N -ATOM 196 H ASN C 2 1.077 -6.176 1.503 1.00 0.00 H -ATOM 197 CA ASN C 2 1.138 -4.508 0.385 1.00 0.00 C -ATOM 198 HA ASN C 2 1.996 -3.830 0.307 1.00 0.00 H -ATOM 199 CB ASN C 2 0.505 -4.566 -1.049 1.00 0.00 C -ATOM 200 HB2 ASN C 2 -0.270 -5.383 -0.974 1.00 0.00 H -ATOM 201 HB3 ASN C 2 -0.059 -3.696 -1.238 1.00 0.00 H -ATOM 202 CG ASN C 2 1.459 -4.783 -2.197 1.00 0.00 C -ATOM 203 OD1 ASN C 2 1.028 -5.181 -3.313 1.00 0.00 O -ATOM 204 ND2 ASN C 2 2.739 -4.391 -2.121 1.00 0.00 N -ATOM 205 HD21 ASN C 2 3.197 -4.501 -3.055 1.00 0.00 H -ATOM 206 HD22 ASN C 2 3.152 -4.028 -1.198 1.00 0.00 H -ATOM 207 C ASN C 2 0.052 -4.007 1.380 1.00 0.00 C -ATOM 208 O ASN C 2 -1.151 -4.004 1.082 1.00 0.00 O -ATOM 209 N ASN C 3 0.350 -3.351 2.591 1.00 0.00 N -ATOM 210 H ASN C 3 -0.452 -3.232 3.150 1.00 0.00 H -ATOM 211 CA ASN C 3 1.448 -2.629 3.164 1.00 0.00 C -ATOM 212 HA ASN C 3 1.167 -1.608 2.760 1.00 0.00 H -ATOM 213 CB ASN C 3 1.380 -2.465 4.675 1.00 0.00 C -ATOM 214 HB2 ASN C 3 1.590 -3.470 5.144 1.00 0.00 H -ATOM 215 HB3 ASN C 3 2.108 -1.659 4.979 1.00 0.00 H -ATOM 216 CG ASN C 3 -0.062 -2.104 5.218 1.00 0.00 C -ATOM 217 OD1 ASN C 3 -0.245 -2.453 6.399 1.00 0.00 O -ATOM 218 ND2 ASN C 3 -1.037 -1.590 4.539 1.00 0.00 N -ATOM 219 HD21 ASN C 3 -1.889 -1.362 5.020 1.00 0.00 H -ATOM 220 HD22 ASN C 3 -0.856 -1.008 3.694 1.00 0.00 H -ATOM 221 C ASN C 3 2.866 -2.917 2.563 1.00 0.00 C -ATOM 222 O ASN C 3 3.467 -3.981 2.963 1.00 0.00 O -ATOM 223 N ASN C 4 3.461 -2.164 1.601 1.00 0.00 N -ATOM 224 H ASN C 4 4.465 -2.507 1.456 1.00 0.00 H -ATOM 225 CA ASN C 4 3.145 -0.866 0.975 1.00 0.00 C -ATOM 226 HA ASN C 4 3.668 -0.051 1.530 1.00 0.00 H -ATOM 227 CB ASN C 4 3.744 -0.984 -0.426 1.00 0.00 C -ATOM 228 HB2 ASN C 4 3.294 -1.779 -1.037 1.00 0.00 H -ATOM 229 HB3 ASN C 4 3.489 -0.050 -0.921 1.00 0.00 H -ATOM 230 CG ASN C 4 5.172 -1.041 -0.595 1.00 0.00 C -ATOM 231 OD1 ASN C 4 5.718 -1.869 -1.238 1.00 0.00 O -ATOM 232 ND2 ASN C 4 5.859 -0.084 -0.091 1.00 0.00 N -ATOM 233 HD21 ASN C 4 6.839 -0.075 -0.285 1.00 0.00 H -ATOM 234 HD22 ASN C 4 5.309 0.651 0.278 1.00 0.00 H -ATOM 235 C ASN C 4 1.662 -0.521 0.741 1.00 0.00 C -ATOM 236 O ASN C 4 0.951 -1.284 0.086 1.00 0.00 O -ATOM 237 N ASN C 5 1.192 0.570 1.264 1.00 0.00 N -ATOM 238 H ASN C 5 0.159 0.574 1.261 1.00 0.00 H -ATOM 239 CA ASN C 5 1.829 1.893 1.552 1.00 0.00 C -ATOM 240 HA ASN C 5 0.975 2.550 1.449 1.00 0.00 H -ATOM 241 CB ASN C 5 2.388 2.034 3.045 1.00 0.00 C -ATOM 242 HB2 ASN C 5 3.343 1.599 3.140 1.00 0.00 H -ATOM 243 HB3 ASN C 5 2.494 3.052 3.349 1.00 0.00 H -ATOM 244 CG ASN C 5 1.675 1.316 4.202 1.00 0.00 C -ATOM 245 OD1 ASN C 5 0.770 0.529 4.042 1.00 0.00 O -ATOM 246 ND2 ASN C 5 2.047 1.695 5.360 1.00 0.00 N -ATOM 247 HD21 ASN C 5 1.586 1.382 6.153 1.00 0.00 H -ATOM 248 HD22 ASN C 5 2.816 2.420 5.405 1.00 0.00 H -ATOM 249 C ASN C 5 2.794 2.345 0.508 1.00 0.00 C -ATOM 250 O ASN C 5 4.033 2.174 0.705 1.00 0.00 O -ATOM 251 OXT ASN C 5 2.321 2.811 -0.533 1.00 0.00 O +ATOM 179 N ASN C 1 2.338 -5.484 4.633 1.00 0.00 N +ATOM 180 H ASN C 1 1.952 -4.565 4.459 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.285 -5.266 4.534 1.00 0.00 H +ATOM 182 H3 ASN C 1 2.069 -5.934 5.535 1.00 0.00 H +ATOM 183 CA ASN C 1 1.775 -6.436 3.559 1.00 0.00 C +ATOM 184 HA ASN C 1 1.885 -7.458 3.894 1.00 0.00 H +ATOM 185 CB ASN C 1 0.209 -6.308 3.378 1.00 0.00 C +ATOM 186 HB2 ASN C 1 0.011 -5.350 2.900 1.00 0.00 H +ATOM 187 HB3 ASN C 1 -0.130 -7.022 2.671 1.00 0.00 H +ATOM 188 CG ASN C 1 -0.590 -6.402 4.686 1.00 0.00 C +ATOM 189 OD1 ASN C 1 -0.703 -5.473 5.532 1.00 0.00 O +ATOM 190 ND2 ASN C 1 -1.166 -7.563 4.981 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -1.883 -7.516 5.700 1.00 0.00 H +ATOM 192 HD22 ASN C 1 -1.316 -8.147 4.207 1.00 0.00 H +ATOM 193 C ASN C 1 2.549 -6.236 2.303 1.00 0.00 C +ATOM 194 O ASN C 1 3.779 -6.216 2.367 1.00 0.00 O +ATOM 195 N ASN C 2 1.901 -6.068 1.110 1.00 0.00 N +ATOM 196 H ASN C 2 0.871 -6.158 1.061 1.00 0.00 H +ATOM 197 CA ASN C 2 2.611 -5.939 -0.234 1.00 0.00 C +ATOM 198 HA ASN C 2 3.403 -6.640 -0.243 1.00 0.00 H +ATOM 199 CB ASN C 2 1.675 -6.532 -1.358 1.00 0.00 C +ATOM 200 HB2 ASN C 2 1.085 -5.830 -1.848 1.00 0.00 H +ATOM 201 HB3 ASN C 2 2.282 -6.939 -2.127 1.00 0.00 H +ATOM 202 CG ASN C 2 0.701 -7.608 -0.888 1.00 0.00 C +ATOM 203 OD1 ASN C 2 -0.261 -7.420 -0.143 1.00 0.00 O +ATOM 204 ND2 ASN C 2 0.916 -8.813 -1.380 1.00 0.00 N +ATOM 205 HD21 ASN C 2 0.242 -9.481 -1.033 1.00 0.00 H +ATOM 206 HD22 ASN C 2 1.707 -9.132 -1.930 1.00 0.00 H +ATOM 207 C ASN C 2 3.276 -4.632 -0.556 1.00 0.00 C +ATOM 208 O ASN C 2 3.240 -4.275 -1.755 1.00 0.00 O +ATOM 209 N ASN C 3 3.694 -3.931 0.508 1.00 0.00 N +ATOM 210 H ASN C 3 3.695 -4.461 1.362 1.00 0.00 H +ATOM 211 CA ASN C 3 3.878 -2.470 0.547 1.00 0.00 C +ATOM 212 HA ASN C 3 3.113 -2.019 -0.098 1.00 0.00 H +ATOM 213 CB ASN C 3 3.696 -1.821 2.012 1.00 0.00 C +ATOM 214 HB2 ASN C 3 3.978 -0.795 1.942 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.599 -1.770 2.263 1.00 0.00 H +ATOM 216 CG ASN C 3 4.440 -2.576 3.115 1.00 0.00 C +ATOM 217 OD1 ASN C 3 3.937 -3.429 3.813 1.00 0.00 O +ATOM 218 ND2 ASN C 3 5.706 -2.288 3.338 1.00 0.00 N +ATOM 219 HD21 ASN C 3 6.116 -2.941 3.945 1.00 0.00 H +ATOM 220 HD22 ASN C 3 6.266 -1.797 2.601 1.00 0.00 H +ATOM 221 C ASN C 3 5.229 -2.068 -0.119 1.00 0.00 C +ATOM 222 O ASN C 3 6.027 -1.374 0.480 1.00 0.00 O +ATOM 223 N ASN C 4 5.361 -2.267 -1.439 1.00 0.00 N +ATOM 224 H ASN C 4 4.737 -2.956 -1.821 1.00 0.00 H +ATOM 225 CA ASN C 4 5.885 -1.271 -2.353 1.00 0.00 C +ATOM 226 HA ASN C 4 6.891 -1.041 -2.058 1.00 0.00 H +ATOM 227 CB ASN C 4 6.027 -1.669 -3.864 1.00 0.00 C +ATOM 228 HB2 ASN C 4 6.735 -1.003 -4.366 1.00 0.00 H +ATOM 229 HB3 ASN C 4 6.396 -2.669 -3.843 1.00 0.00 H +ATOM 230 CG ASN C 4 4.713 -1.373 -4.573 1.00 0.00 C +ATOM 231 OD1 ASN C 4 3.685 -2.040 -4.410 1.00 0.00 O +ATOM 232 ND2 ASN C 4 4.733 -0.299 -5.358 1.00 0.00 N +ATOM 233 HD21 ASN C 4 3.857 0.041 -5.775 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.648 0.064 -5.632 1.00 0.00 H +ATOM 235 C ASN C 4 5.239 0.044 -2.088 1.00 0.00 C +ATOM 236 O ASN C 4 4.063 0.052 -1.803 1.00 0.00 O +ATOM 237 N ASN C 5 5.925 1.171 -2.228 1.00 0.00 N +ATOM 238 H ASN C 5 6.910 1.222 -2.570 1.00 0.00 H +ATOM 239 CA ASN C 5 5.380 2.417 -1.733 1.00 0.00 C +ATOM 240 HA ASN C 5 4.392 2.241 -1.332 1.00 0.00 H +ATOM 241 CB ASN C 5 6.226 2.869 -0.561 1.00 0.00 C +ATOM 242 HB2 ASN C 5 6.369 2.036 0.107 1.00 0.00 H +ATOM 243 HB3 ASN C 5 7.113 3.382 -0.929 1.00 0.00 H +ATOM 244 CG ASN C 5 5.536 3.893 0.295 1.00 0.00 C +ATOM 245 OD1 ASN C 5 4.283 3.903 0.492 1.00 0.00 O +ATOM 246 ND2 ASN C 5 6.329 4.735 0.998 1.00 0.00 N +ATOM 247 HD21 ASN C 5 5.874 5.270 1.705 1.00 0.00 H +ATOM 248 HD22 ASN C 5 7.336 4.825 0.820 1.00 0.00 H +ATOM 249 C ASN C 5 5.188 3.466 -2.839 1.00 0.00 C +ATOM 250 O ASN C 5 6.148 4.185 -3.110 1.00 0.00 O +ATOM 251 OXT ASN C 5 4.022 3.769 -3.195 1.00 0.00 O TER 252 ASN C 5 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -2.560 -3.362 10.270 1.00 0.00 N -ATOM 2 H ALA A 1 -2.158 -2.671 10.918 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.187 -4.275 10.216 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.588 -3.411 10.518 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.324 -2.838 8.900 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.253 -2.946 8.609 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.230 -3.542 7.795 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.293 -3.574 8.192 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -3.256 -3.170 6.767 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.865 -4.574 7.671 1.00 0.00 H -ATOM 11 C ALA A 1 -2.472 -1.346 8.907 1.00 0.00 C -ATOM 12 O ALA A 1 -3.321 -0.788 9.558 1.00 0.00 O -ATOM 13 N ALA A 2 -1.667 -0.644 8.050 1.00 0.00 N -ATOM 14 H ALA A 2 -0.965 -1.091 7.480 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.000 0.725 7.638 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.083 1.387 8.530 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.806 1.256 6.808 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.823 0.736 5.820 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.739 2.360 6.612 1.00 0.00 H -ATOM 20 HB3 ALA A 2 0.102 1.036 7.263 1.00 0.00 H -ATOM 21 C ALA A 2 -3.340 0.649 6.824 1.00 0.00 C -ATOM 22 O ALA A 2 -3.608 -0.440 6.211 1.00 0.00 O -ATOM 23 N ALA A 3 -4.076 1.747 6.709 1.00 0.00 N -ATOM 24 H ALA A 3 -3.776 2.455 7.253 1.00 0.00 H -ATOM 25 CA ALA A 3 -5.434 1.800 6.217 1.00 0.00 C -ATOM 26 HA ALA A 3 -5.972 1.015 6.736 1.00 0.00 H -ATOM 27 CB ALA A 3 -5.861 3.155 6.788 1.00 0.00 C -ATOM 28 HB1 ALA A 3 -5.109 3.961 6.457 1.00 0.00 H -ATOM 29 HB2 ALA A 3 -6.752 3.396 6.389 1.00 0.00 H -ATOM 30 HB3 ALA A 3 -5.965 3.026 7.894 1.00 0.00 H -ATOM 31 C ALA A 3 -5.635 1.657 4.650 1.00 0.00 C -ATOM 32 O ALA A 3 -6.580 2.180 4.016 1.00 0.00 O -ATOM 33 N ALA A 4 -4.753 0.875 4.101 1.00 0.00 N -ATOM 34 H ALA A 4 -4.224 0.246 4.703 1.00 0.00 H -ATOM 35 CA ALA A 4 -4.588 0.552 2.708 1.00 0.00 C -ATOM 36 HA ALA A 4 -3.665 0.053 2.603 1.00 0.00 H -ATOM 37 CB ALA A 4 -5.548 -0.584 2.301 1.00 0.00 C -ATOM 38 HB1 ALA A 4 -6.568 -0.209 2.489 1.00 0.00 H -ATOM 39 HB2 ALA A 4 -5.449 -0.948 1.284 1.00 0.00 H -ATOM 40 HB3 ALA A 4 -5.493 -1.496 2.885 1.00 0.00 H -ATOM 41 C ALA A 4 -4.557 1.813 1.824 1.00 0.00 C -ATOM 42 O ALA A 4 -5.404 1.919 0.896 1.00 0.00 O -ATOM 43 N ALA A 5 -3.603 2.682 1.997 1.00 0.00 N -ATOM 44 H ALA A 5 -3.815 3.641 1.792 1.00 0.00 H -ATOM 45 CA ALA A 5 -2.129 2.421 2.209 1.00 0.00 C -ATOM 46 HA ALA A 5 -1.541 3.149 1.740 1.00 0.00 H -ATOM 47 CB ALA A 5 -1.825 2.371 3.695 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.144 1.396 4.177 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.765 2.407 3.718 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.171 3.292 4.257 1.00 0.00 H -ATOM 51 C ALA A 5 -1.671 1.225 1.404 1.00 0.00 C -ATOM 52 O ALA A 5 -1.503 0.087 1.974 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.728 1.343 0.173 1.00 0.00 O +ATOM 1 N ALA A 1 -9.603 -0.927 -5.854 1.00 0.00 N +ATOM 2 H ALA A 1 -10.422 -1.088 -5.259 1.00 0.00 H +ATOM 3 H2 ALA A 1 -9.800 -1.174 -6.812 1.00 0.00 H +ATOM 4 H3 ALA A 1 -9.222 -0.012 -5.807 1.00 0.00 H +ATOM 5 CA ALA A 1 -8.535 -1.825 -5.379 1.00 0.00 C +ATOM 6 HA ALA A 1 -8.946 -2.835 -5.308 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.208 -1.674 -6.195 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.953 -0.674 -6.259 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.445 -2.158 -5.565 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.305 -2.177 -7.154 1.00 0.00 H +ATOM 11 C ALA A 1 -8.162 -1.515 -3.975 1.00 0.00 C +ATOM 12 O ALA A 1 -8.116 -0.391 -3.678 1.00 0.00 O +ATOM 13 N ALA A 2 -7.627 -2.464 -3.227 1.00 0.00 N +ATOM 14 H ALA A 2 -7.563 -3.471 -3.516 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.229 -2.261 -1.771 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.871 -1.567 -1.358 1.00 0.00 H +ATOM 17 CB ALA A 2 -7.310 -3.602 -1.077 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -6.957 -3.618 -0.060 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.373 -4.026 -1.069 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.692 -4.398 -1.412 1.00 0.00 H +ATOM 21 C ALA A 2 -5.818 -1.615 -1.635 1.00 0.00 C +ATOM 22 O ALA A 2 -5.084 -2.053 -0.744 1.00 0.00 O +ATOM 23 N ALA A 3 -5.383 -0.866 -2.620 1.00 0.00 N +ATOM 24 H ALA A 3 -6.085 -0.430 -3.191 1.00 0.00 H +ATOM 25 CA ALA A 3 -3.993 -0.461 -2.757 1.00 0.00 C +ATOM 26 HA ALA A 3 -3.424 -1.375 -2.909 1.00 0.00 H +ATOM 27 CB ALA A 3 -3.842 0.427 -3.998 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -4.441 1.324 -3.924 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -2.794 0.629 -4.219 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -4.161 -0.156 -4.886 1.00 0.00 H +ATOM 31 C ALA A 3 -3.443 0.212 -1.457 1.00 0.00 C +ATOM 32 O ALA A 3 -2.417 -0.146 -0.909 1.00 0.00 O +ATOM 33 N ALA A 4 -4.133 1.265 -1.008 1.00 0.00 N +ATOM 34 H ALA A 4 -4.815 1.662 -1.647 1.00 0.00 H +ATOM 35 CA ALA A 4 -3.836 2.114 0.155 1.00 0.00 C +ATOM 36 HA ALA A 4 -2.763 2.231 0.192 1.00 0.00 H +ATOM 37 CB ALA A 4 -4.434 3.443 -0.303 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -5.501 3.472 -0.272 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -4.078 4.236 0.345 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -3.987 3.715 -1.279 1.00 0.00 H +ATOM 41 C ALA A 4 -4.320 1.482 1.532 1.00 0.00 C +ATOM 42 O ALA A 4 -4.601 2.188 2.472 1.00 0.00 O +ATOM 43 N ALA A 5 -4.601 0.135 1.599 1.00 0.00 N +ATOM 44 H ALA A 5 -4.381 -0.422 0.723 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.905 -0.631 2.813 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.525 0.029 3.468 1.00 0.00 H +ATOM 47 CB ALA A 5 -5.601 -1.957 2.422 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -5.877 -2.511 3.277 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -6.563 -1.647 1.995 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -4.921 -2.538 1.736 1.00 0.00 H +ATOM 51 C ALA A 5 -3.717 -0.926 3.679 1.00 0.00 C +ATOM 52 O ALA A 5 -3.627 -1.988 4.285 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.784 -0.056 3.723 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ARG B 1 -1.796 -1.628 -0.011 1.00 0.00 N -ATOM 56 H ARG B 1 -1.571 -2.505 0.479 1.00 0.00 H -ATOM 57 H2 ARG B 1 -1.729 -0.899 0.718 1.00 0.00 H -ATOM 58 H3 ARG B 1 -1.090 -1.396 -0.668 1.00 0.00 H -ATOM 59 CA ARG B 1 -3.091 -1.755 -0.716 1.00 0.00 C -ATOM 60 HA ARG B 1 -3.756 -2.225 -0.032 1.00 0.00 H -ATOM 61 CB ARG B 1 -3.777 -0.438 -1.152 1.00 0.00 C -ATOM 62 HB2 ARG B 1 -3.964 0.209 -0.371 1.00 0.00 H -ATOM 63 HB3 ARG B 1 -3.279 0.089 -1.945 1.00 0.00 H -ATOM 64 CG ARG B 1 -5.245 -0.817 -1.611 1.00 0.00 C -ATOM 65 HG2 ARG B 1 -5.308 -1.471 -2.478 1.00 0.00 H -ATOM 66 HG3 ARG B 1 -5.793 -1.300 -0.797 1.00 0.00 H -ATOM 67 CD ARG B 1 -6.084 0.459 -1.965 1.00 0.00 C -ATOM 68 HD2 ARG B 1 -5.778 1.252 -1.346 1.00 0.00 H -ATOM 69 HD3 ARG B 1 -6.046 0.742 -2.981 1.00 0.00 H -ATOM 70 NE ARG B 1 -7.593 0.253 -1.743 1.00 0.00 N -ATOM 71 HE ARG B 1 -8.042 0.083 -2.618 1.00 0.00 H -ATOM 72 CZ ARG B 1 -8.451 0.553 -0.775 1.00 0.00 C -ATOM 73 NH1 ARG B 1 -7.964 0.978 0.343 1.00 0.00 N -ATOM 74 HH11 ARG B 1 -7.008 1.251 0.416 1.00 0.00 H -ATOM 75 HH12 ARG B 1 -8.516 0.949 1.126 1.00 0.00 H -ATOM 76 NH2 ARG B 1 -9.698 0.103 -0.852 1.00 0.00 N -ATOM 77 HH21 ARG B 1 -10.033 -0.430 -1.599 1.00 0.00 H -ATOM 78 HH22 ARG B 1 -10.310 0.225 -0.031 1.00 0.00 H -ATOM 79 C ARG B 1 -2.854 -2.754 -1.847 1.00 0.00 C -ATOM 80 O ARG B 1 -3.308 -3.869 -1.761 1.00 0.00 O -ATOM 81 N ARG B 2 -1.963 -2.339 -2.774 1.00 0.00 N -ATOM 82 H ARG B 2 -1.548 -1.436 -2.587 1.00 0.00 H -ATOM 83 CA ARG B 2 -1.237 -3.061 -3.834 1.00 0.00 C -ATOM 84 HA ARG B 2 -0.719 -3.993 -3.413 1.00 0.00 H -ATOM 85 CB ARG B 2 -2.193 -3.492 -5.058 1.00 0.00 C -ATOM 86 HB2 ARG B 2 -2.883 -2.688 -5.253 1.00 0.00 H -ATOM 87 HB3 ARG B 2 -1.613 -3.396 -5.988 1.00 0.00 H -ATOM 88 CG ARG B 2 -2.870 -4.871 -5.110 1.00 0.00 C -ATOM 89 HG2 ARG B 2 -3.469 -4.965 -4.247 1.00 0.00 H -ATOM 90 HG3 ARG B 2 -3.491 -4.842 -5.947 1.00 0.00 H -ATOM 91 CD ARG B 2 -1.910 -6.042 -5.146 1.00 0.00 C -ATOM 92 HD2 ARG B 2 -1.146 -5.961 -4.324 1.00 0.00 H -ATOM 93 HD3 ARG B 2 -2.653 -6.912 -4.934 1.00 0.00 H -ATOM 94 NE ARG B 2 -1.319 -6.319 -6.410 1.00 0.00 N -ATOM 95 HE ARG B 2 -1.903 -6.641 -7.121 1.00 0.00 H -ATOM 96 CZ ARG B 2 -0.001 -6.146 -6.771 1.00 0.00 C -ATOM 97 NH1 ARG B 2 0.930 -5.687 -5.892 1.00 0.00 N -ATOM 98 HH11 ARG B 2 0.587 -5.665 -4.911 1.00 0.00 H -ATOM 99 HH12 ARG B 2 1.912 -5.618 -6.209 1.00 0.00 H -ATOM 100 NH2 ARG B 2 0.368 -6.334 -8.004 1.00 0.00 N -ATOM 101 HH21 ARG B 2 -0.269 -6.688 -8.708 1.00 0.00 H -ATOM 102 HH22 ARG B 2 1.312 -6.223 -8.253 1.00 0.00 H -ATOM 103 C ARG B 2 -0.047 -2.144 -4.224 1.00 0.00 C -ATOM 104 O ARG B 2 1.139 -2.441 -4.210 1.00 0.00 O -ATOM 105 N ARG B 3 -0.437 -0.917 -4.587 1.00 0.00 N -ATOM 106 H ARG B 3 -1.444 -0.881 -4.898 1.00 0.00 H -ATOM 107 CA ARG B 3 0.196 0.349 -4.246 1.00 0.00 C -ATOM 108 HA ARG B 3 0.948 0.536 -5.003 1.00 0.00 H -ATOM 109 CB ARG B 3 -0.885 1.436 -4.313 1.00 0.00 C -ATOM 110 HB2 ARG B 3 -1.466 1.300 -5.257 1.00 0.00 H -ATOM 111 HB3 ARG B 3 -1.574 1.173 -3.481 1.00 0.00 H -ATOM 112 CG ARG B 3 -0.493 2.922 -4.231 1.00 0.00 C -ATOM 113 HG2 ARG B 3 0.300 3.086 -4.886 1.00 0.00 H -ATOM 114 HG3 ARG B 3 -1.253 3.510 -4.727 1.00 0.00 H -ATOM 115 CD ARG B 3 -0.132 3.444 -2.835 1.00 0.00 C -ATOM 116 HD2 ARG B 3 0.822 3.000 -2.448 1.00 0.00 H -ATOM 117 HD3 ARG B 3 0.110 4.501 -2.911 1.00 0.00 H -ATOM 118 NE ARG B 3 -1.300 3.189 -1.933 1.00 0.00 N -ATOM 119 HE ARG B 3 -1.285 2.287 -1.490 1.00 0.00 H -ATOM 120 CZ ARG B 3 -2.450 3.860 -1.733 1.00 0.00 C -ATOM 121 NH1 ARG B 3 -2.729 4.917 -2.426 1.00 0.00 N -ATOM 122 HH11 ARG B 3 -1.979 5.095 -3.128 1.00 0.00 H -ATOM 123 HH12 ARG B 3 -3.517 5.476 -2.193 1.00 0.00 H -ATOM 124 NH2 ARG B 3 -3.281 3.334 -0.888 1.00 0.00 N -ATOM 125 HH21 ARG B 3 -2.968 2.665 -0.217 1.00 0.00 H -ATOM 126 HH22 ARG B 3 -4.239 3.627 -0.817 1.00 0.00 H -ATOM 127 C ARG B 3 0.904 0.234 -2.862 1.00 0.00 C -ATOM 128 O ARG B 3 0.150 -0.003 -1.911 1.00 0.00 O -ATOM 129 N ARG B 4 2.134 0.486 -2.623 1.00 0.00 N -ATOM 130 H ARG B 4 2.430 0.781 -1.678 1.00 0.00 H -ATOM 131 CA ARG B 4 3.231 0.746 -3.486 1.00 0.00 C -ATOM 132 HA ARG B 4 4.052 0.981 -2.789 1.00 0.00 H -ATOM 133 CB ARG B 4 3.618 -0.454 -4.347 1.00 0.00 C -ATOM 134 HB2 ARG B 4 3.770 -1.351 -3.701 1.00 0.00 H -ATOM 135 HB3 ARG B 4 2.791 -0.644 -4.967 1.00 0.00 H -ATOM 136 CG ARG B 4 4.796 -0.266 -5.286 1.00 0.00 C -ATOM 137 HG2 ARG B 4 5.038 -1.296 -5.748 1.00 0.00 H -ATOM 138 HG3 ARG B 4 4.453 0.244 -6.103 1.00 0.00 H -ATOM 139 CD ARG B 4 6.012 0.274 -4.593 1.00 0.00 C -ATOM 140 HD2 ARG B 4 6.064 0.280 -3.478 1.00 0.00 H -ATOM 141 HD3 ARG B 4 6.857 -0.316 -4.970 1.00 0.00 H -ATOM 142 NE ARG B 4 6.348 1.714 -5.047 1.00 0.00 N -ATOM 143 HE ARG B 4 6.034 2.437 -4.414 1.00 0.00 H -ATOM 144 CZ ARG B 4 7.118 2.200 -5.994 1.00 0.00 C -ATOM 145 NH1 ARG B 4 7.648 1.444 -6.863 1.00 0.00 N -ATOM 146 HH11 ARG B 4 7.323 0.512 -6.923 1.00 0.00 H -ATOM 147 HH12 ARG B 4 8.044 1.895 -7.642 1.00 0.00 H -ATOM 148 NH2 ARG B 4 7.385 3.465 -6.103 1.00 0.00 N -ATOM 149 HH21 ARG B 4 8.025 3.711 -6.782 1.00 0.00 H -ATOM 150 HH22 ARG B 4 6.875 4.092 -5.513 1.00 0.00 H -ATOM 151 C ARG B 4 3.066 2.108 -4.260 1.00 0.00 C -ATOM 152 O ARG B 4 2.708 2.108 -5.444 1.00 0.00 O -ATOM 153 N ARG B 5 3.105 3.161 -3.554 1.00 0.00 N -ATOM 154 H ARG B 5 3.483 3.119 -2.593 1.00 0.00 H -ATOM 155 CA ARG B 5 3.556 4.428 -4.105 1.00 0.00 C -ATOM 156 HA ARG B 5 3.325 4.429 -5.203 1.00 0.00 H -ATOM 157 CB ARG B 5 2.834 5.659 -3.548 1.00 0.00 C -ATOM 158 HB2 ARG B 5 3.127 6.500 -4.189 1.00 0.00 H -ATOM 159 HB3 ARG B 5 1.823 5.552 -3.846 1.00 0.00 H -ATOM 160 CG ARG B 5 2.853 6.080 -2.061 1.00 0.00 C -ATOM 161 HG2 ARG B 5 2.037 6.731 -2.032 1.00 0.00 H -ATOM 162 HG3 ARG B 5 2.656 5.234 -1.461 1.00 0.00 H -ATOM 163 CD ARG B 5 4.125 6.724 -1.479 1.00 0.00 C -ATOM 164 HD2 ARG B 5 4.427 7.616 -2.067 1.00 0.00 H -ATOM 165 HD3 ARG B 5 3.940 7.057 -0.490 1.00 0.00 H -ATOM 166 NE ARG B 5 5.252 5.736 -1.358 1.00 0.00 N -ATOM 167 HE ARG B 5 5.715 5.447 -2.241 1.00 0.00 H -ATOM 168 CZ ARG B 5 5.403 4.830 -0.420 1.00 0.00 C -ATOM 169 NH1 ARG B 5 4.794 4.906 0.728 1.00 0.00 N -ATOM 170 HH11 ARG B 5 4.328 5.736 0.883 1.00 0.00 H -ATOM 171 HH12 ARG B 5 4.997 4.177 1.431 1.00 0.00 H -ATOM 172 NH2 ARG B 5 6.160 3.805 -0.618 1.00 0.00 N -ATOM 173 HH21 ARG B 5 6.381 3.657 -1.589 1.00 0.00 H -ATOM 174 HH22 ARG B 5 5.897 2.950 -0.180 1.00 0.00 H -ATOM 175 C ARG B 5 5.129 4.484 -3.957 1.00 0.00 C -ATOM 176 O ARG B 5 5.624 3.659 -3.196 1.00 0.00 O -ATOM 177 OXT ARG B 5 5.838 5.198 -4.679 1.00 0.00 O +ATOM 55 N ARG B 1 -1.822 -3.083 6.022 1.00 0.00 N +ATOM 56 H ARG B 1 -2.622 -3.283 5.418 1.00 0.00 H +ATOM 57 H2 ARG B 1 -2.061 -2.723 6.926 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.345 -4.002 6.089 1.00 0.00 H +ATOM 59 CA ARG B 1 -0.871 -2.156 5.391 1.00 0.00 C +ATOM 60 HA ARG B 1 -1.464 -1.275 5.205 1.00 0.00 H +ATOM 61 CB ARG B 1 0.346 -1.601 6.239 1.00 0.00 C +ATOM 62 HB2 ARG B 1 0.070 -1.577 7.266 1.00 0.00 H +ATOM 63 HB3 ARG B 1 1.168 -2.292 6.187 1.00 0.00 H +ATOM 64 CG ARG B 1 0.723 -0.198 5.756 1.00 0.00 C +ATOM 65 HG2 ARG B 1 1.742 -0.071 6.166 1.00 0.00 H +ATOM 66 HG3 ARG B 1 0.680 -0.185 4.693 1.00 0.00 H +ATOM 67 CD ARG B 1 -0.101 0.911 6.403 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -0.154 0.743 7.461 1.00 0.00 H +ATOM 69 HD3 ARG B 1 0.472 1.839 6.390 1.00 0.00 H +ATOM 70 NE ARG B 1 -1.433 1.110 5.788 1.00 0.00 N +ATOM 71 HE ARG B 1 -1.523 0.713 4.844 1.00 0.00 H +ATOM 72 CZ ARG B 1 -2.396 1.860 6.202 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -2.319 2.627 7.262 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -1.537 2.515 7.860 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -2.911 3.459 7.389 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -3.452 1.994 5.482 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -3.512 1.442 4.639 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -4.318 2.353 5.868 1.00 0.00 H +ATOM 79 C ARG B 1 -0.437 -2.646 4.051 1.00 0.00 C +ATOM 80 O ARG B 1 0.662 -3.142 3.862 1.00 0.00 O +ATOM 81 N ARG B 2 -1.271 -2.576 2.988 1.00 0.00 N +ATOM 82 H ARG B 2 -2.150 -2.193 3.190 1.00 0.00 H +ATOM 83 CA ARG B 2 -0.776 -2.696 1.645 1.00 0.00 C +ATOM 84 HA ARG B 2 0.069 -3.367 1.652 1.00 0.00 H +ATOM 85 CB ARG B 2 -1.801 -3.460 0.760 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -2.176 -4.280 1.323 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.605 -2.746 0.657 1.00 0.00 H +ATOM 88 CG ARG B 2 -1.358 -4.021 -0.567 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -0.382 -4.362 -0.430 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -1.916 -4.922 -0.767 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.477 -3.162 -1.790 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.528 -3.327 -2.098 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -1.352 -2.078 -1.612 1.00 0.00 H +ATOM 94 NE ARG B 2 -0.612 -3.712 -2.880 1.00 0.00 N +ATOM 95 HE ARG B 2 -0.996 -4.497 -3.335 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.485 -3.114 -3.342 1.00 0.00 C +ATOM 97 NH1 ARG B 2 0.966 -2.066 -2.755 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.536 -1.793 -1.860 1.00 0.00 H +ATOM 99 HH12 ARG B 2 1.830 -1.736 -2.983 1.00 0.00 H +ATOM 100 NH2 ARG B 2 1.191 -3.562 -4.366 1.00 0.00 N +ATOM 101 HH21 ARG B 2 0.923 -4.319 -4.988 1.00 0.00 H +ATOM 102 HH22 ARG B 2 2.031 -3.066 -4.535 1.00 0.00 H +ATOM 103 C ARG B 2 -0.335 -1.352 1.081 1.00 0.00 C +ATOM 104 O ARG B 2 0.350 -1.395 0.084 1.00 0.00 O +ATOM 105 N ARG B 3 -0.760 -0.226 1.697 1.00 0.00 N +ATOM 106 H ARG B 3 -1.464 -0.294 2.418 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.208 1.086 1.391 1.00 0.00 C +ATOM 108 HA ARG B 3 -0.685 1.358 0.469 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.815 2.004 2.438 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.872 1.873 2.388 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -0.451 1.641 3.417 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.603 3.462 2.321 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.427 3.772 2.369 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.004 3.904 1.416 1.00 0.00 H +ATOM 115 CD ARG B 3 -1.304 4.266 3.437 1.00 0.00 C +ATOM 116 HD2 ARG B 3 -1.024 3.850 4.357 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.915 5.283 3.399 1.00 0.00 H +ATOM 118 NE ARG B 3 -2.781 4.150 3.191 1.00 0.00 N +ATOM 119 HE ARG B 3 -3.143 3.234 3.110 1.00 0.00 H +ATOM 120 CZ ARG B 3 -3.481 5.178 2.848 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -3.005 6.207 2.404 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.125 6.169 1.873 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.653 6.894 2.013 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -4.781 5.237 2.753 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -5.338 4.384 3.067 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -5.357 6.039 2.534 1.00 0.00 H +ATOM 127 C ARG B 3 1.367 1.049 1.404 1.00 0.00 C +ATOM 128 O ARG B 3 1.903 0.602 2.402 1.00 0.00 O +ATOM 129 N ARG B 4 2.042 1.505 0.340 1.00 0.00 N +ATOM 130 H ARG B 4 3.071 1.445 0.527 1.00 0.00 H +ATOM 131 CA ARG B 4 1.540 2.123 -0.950 1.00 0.00 C +ATOM 132 HA ARG B 4 2.457 2.436 -1.466 1.00 0.00 H +ATOM 133 CB ARG B 4 0.948 1.064 -1.919 1.00 0.00 C +ATOM 134 HB2 ARG B 4 1.744 0.393 -2.151 1.00 0.00 H +ATOM 135 HB3 ARG B 4 0.175 0.527 -1.392 1.00 0.00 H +ATOM 136 CG ARG B 4 0.315 1.494 -3.292 1.00 0.00 C +ATOM 137 HG2 ARG B 4 0.073 0.540 -3.745 1.00 0.00 H +ATOM 138 HG3 ARG B 4 -0.595 2.082 -3.077 1.00 0.00 H +ATOM 139 CD ARG B 4 1.273 2.220 -4.291 1.00 0.00 C +ATOM 140 HD2 ARG B 4 2.271 2.341 -3.893 1.00 0.00 H +ATOM 141 HD3 ARG B 4 1.328 1.563 -5.145 1.00 0.00 H +ATOM 142 NE ARG B 4 0.609 3.443 -4.795 1.00 0.00 N +ATOM 143 HE ARG B 4 0.049 3.292 -5.591 1.00 0.00 H +ATOM 144 CZ ARG B 4 0.449 4.508 -4.005 1.00 0.00 C +ATOM 145 NH1 ARG B 4 1.376 4.857 -3.194 1.00 0.00 N +ATOM 146 HH11 ARG B 4 2.293 4.335 -3.227 1.00 0.00 H +ATOM 147 HH12 ARG B 4 1.093 5.519 -2.471 1.00 0.00 H +ATOM 148 NH2 ARG B 4 -0.563 5.329 -4.133 1.00 0.00 N +ATOM 149 HH21 ARG B 4 -1.220 5.144 -4.811 1.00 0.00 H +ATOM 150 HH22 ARG B 4 -0.728 5.934 -3.325 1.00 0.00 H +ATOM 151 C ARG B 4 0.725 3.317 -0.680 1.00 0.00 C +ATOM 152 O ARG B 4 -0.473 3.309 -0.928 1.00 0.00 O +ATOM 153 N ARG B 5 1.443 4.305 -0.115 1.00 0.00 N +ATOM 154 H ARG B 5 2.463 4.136 0.023 1.00 0.00 H +ATOM 155 CA ARG B 5 1.053 5.726 0.328 1.00 0.00 C +ATOM 156 HA ARG B 5 0.714 5.693 1.390 1.00 0.00 H +ATOM 157 CB ARG B 5 2.300 6.659 0.352 1.00 0.00 C +ATOM 158 HB2 ARG B 5 2.015 7.703 0.481 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.982 6.507 1.223 1.00 0.00 H +ATOM 160 CG ARG B 5 3.134 6.592 -0.971 1.00 0.00 C +ATOM 161 HG2 ARG B 5 3.286 5.570 -1.299 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.579 7.009 -1.781 1.00 0.00 H +ATOM 163 CD ARG B 5 4.549 7.185 -0.983 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.478 8.266 -0.981 1.00 0.00 H +ATOM 165 HD3 ARG B 5 5.150 6.795 -0.182 1.00 0.00 H +ATOM 166 NE ARG B 5 5.193 6.649 -2.191 1.00 0.00 N +ATOM 167 HE ARG B 5 5.478 5.678 -2.289 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.156 7.133 -3.420 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.843 8.332 -3.658 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.682 8.913 -2.835 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.982 8.661 -4.590 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.469 6.378 -4.352 1.00 0.00 N +ATOM 173 HH21 ARG B 5 5.658 5.409 -4.097 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.664 6.659 -5.296 1.00 0.00 H +ATOM 175 C ARG B 5 -0.194 6.296 -0.356 1.00 0.00 C +ATOM 176 O ARG B 5 -0.180 6.530 -1.603 1.00 0.00 O +ATOM 177 OXT ARG B 5 -1.204 6.419 0.374 1.00 0.00 O TER 178 ARG B 5 -ATOM 179 N ASN C 1 4.884 -7.500 1.787 1.00 0.00 N -ATOM 180 H ASN C 1 4.901 -7.600 0.775 1.00 0.00 H -ATOM 181 H2 ASN C 1 5.187 -8.308 2.272 1.00 0.00 H -ATOM 182 H3 ASN C 1 5.502 -6.758 1.964 1.00 0.00 H -ATOM 183 CA ASN C 1 3.461 -7.122 2.210 1.00 0.00 C -ATOM 184 HA ASN C 1 2.709 -7.860 2.067 1.00 0.00 H -ATOM 185 CB ASN C 1 3.506 -6.766 3.703 1.00 0.00 C -ATOM 186 HB2 ASN C 1 3.885 -7.644 4.222 1.00 0.00 H -ATOM 187 HB3 ASN C 1 4.266 -6.074 3.942 1.00 0.00 H -ATOM 188 CG ASN C 1 2.135 -6.397 4.367 1.00 0.00 C -ATOM 189 OD1 ASN C 1 1.077 -6.510 3.730 1.00 0.00 O -ATOM 190 ND2 ASN C 1 2.162 -6.115 5.653 1.00 0.00 N -ATOM 191 HD21 ASN C 1 1.375 -6.029 6.344 1.00 0.00 H -ATOM 192 HD22 ASN C 1 3.069 -6.027 6.097 1.00 0.00 H -ATOM 193 C ASN C 1 3.002 -5.895 1.314 1.00 0.00 C -ATOM 194 O ASN C 1 3.716 -5.221 0.683 1.00 0.00 O -ATOM 195 N ASN C 2 1.686 -5.591 1.248 1.00 0.00 N -ATOM 196 H ASN C 2 1.102 -6.045 1.982 1.00 0.00 H -ATOM 197 CA ASN C 2 1.104 -4.571 0.479 1.00 0.00 C -ATOM 198 HA ASN C 2 1.864 -3.725 0.367 1.00 0.00 H -ATOM 199 CB ASN C 2 0.602 -5.066 -0.864 1.00 0.00 C -ATOM 200 HB2 ASN C 2 0.099 -5.951 -0.699 1.00 0.00 H -ATOM 201 HB3 ASN C 2 -0.130 -4.356 -1.212 1.00 0.00 H -ATOM 202 CG ASN C 2 1.504 -5.319 -2.037 1.00 0.00 C -ATOM 203 OD1 ASN C 2 1.045 -5.789 -3.098 1.00 0.00 O -ATOM 204 ND2 ASN C 2 2.728 -5.004 -1.845 1.00 0.00 N -ATOM 205 HD21 ASN C 2 3.319 -5.240 -2.593 1.00 0.00 H -ATOM 206 HD22 ASN C 2 3.157 -4.783 -0.921 1.00 0.00 H -ATOM 207 C ASN C 2 -0.017 -3.965 1.346 1.00 0.00 C -ATOM 208 O ASN C 2 -1.200 -4.205 1.050 1.00 0.00 O -ATOM 209 N ASN C 3 0.193 -3.310 2.512 1.00 0.00 N -ATOM 210 H ASN C 3 -0.740 -3.256 3.012 1.00 0.00 H -ATOM 211 CA ASN C 3 1.291 -2.494 3.074 1.00 0.00 C -ATOM 212 HA ASN C 3 1.119 -1.502 2.694 1.00 0.00 H -ATOM 213 CB ASN C 3 1.068 -2.525 4.607 1.00 0.00 C -ATOM 214 HB2 ASN C 3 1.318 -3.479 5.086 1.00 0.00 H -ATOM 215 HB3 ASN C 3 1.858 -1.855 5.052 1.00 0.00 H -ATOM 216 CG ASN C 3 -0.305 -2.107 5.093 1.00 0.00 C -ATOM 217 OD1 ASN C 3 -0.644 -2.357 6.248 1.00 0.00 O -ATOM 218 ND2 ASN C 3 -1.286 -1.467 4.410 1.00 0.00 N -ATOM 219 HD21 ASN C 3 -2.108 -1.275 4.987 1.00 0.00 H -ATOM 220 HD22 ASN C 3 -1.145 -1.020 3.546 1.00 0.00 H -ATOM 221 C ASN C 3 2.668 -2.985 2.693 1.00 0.00 C -ATOM 222 O ASN C 3 3.234 -3.774 3.414 1.00 0.00 O -ATOM 223 N ASN C 4 3.419 -2.416 1.749 1.00 0.00 N -ATOM 224 H ASN C 4 4.232 -2.917 1.565 1.00 0.00 H -ATOM 225 CA ASN C 4 3.259 -1.148 0.958 1.00 0.00 C -ATOM 226 HA ASN C 4 3.823 -0.342 1.508 1.00 0.00 H -ATOM 227 CB ASN C 4 3.952 -1.247 -0.414 1.00 0.00 C -ATOM 228 HB2 ASN C 4 3.372 -1.956 -1.010 1.00 0.00 H -ATOM 229 HB3 ASN C 4 4.001 -0.263 -0.967 1.00 0.00 H -ATOM 230 CG ASN C 4 5.332 -1.789 -0.368 1.00 0.00 C -ATOM 231 OD1 ASN C 4 5.604 -2.886 -0.764 1.00 0.00 O -ATOM 232 ND2 ASN C 4 6.282 -1.015 0.169 1.00 0.00 N -ATOM 233 HD21 ASN C 4 7.277 -1.312 -0.139 1.00 0.00 H -ATOM 234 HD22 ASN C 4 6.200 -0.076 0.459 1.00 0.00 H -ATOM 235 C ASN C 4 1.885 -0.637 0.786 1.00 0.00 C -ATOM 236 O ASN C 4 1.107 -1.500 0.383 1.00 0.00 O -ATOM 237 N ASN C 5 1.539 0.645 1.034 1.00 0.00 N -ATOM 238 H ASN C 5 0.603 0.724 1.057 1.00 0.00 H -ATOM 239 CA ASN C 5 2.338 1.833 1.376 1.00 0.00 C -ATOM 240 HA ASN C 5 1.682 2.720 1.263 1.00 0.00 H -ATOM 241 CB ASN C 5 2.885 1.867 2.809 1.00 0.00 C -ATOM 242 HB2 ASN C 5 3.642 1.128 3.008 1.00 0.00 H -ATOM 243 HB3 ASN C 5 3.363 2.824 2.953 1.00 0.00 H -ATOM 244 CG ASN C 5 1.934 1.783 3.905 1.00 0.00 C -ATOM 245 OD1 ASN C 5 1.520 0.720 4.214 1.00 0.00 O -ATOM 246 ND2 ASN C 5 1.532 2.946 4.516 1.00 0.00 N -ATOM 247 HD21 ASN C 5 0.935 2.842 5.335 1.00 0.00 H -ATOM 248 HD22 ASN C 5 1.871 3.797 4.314 1.00 0.00 H -ATOM 249 C ASN C 5 3.443 2.092 0.336 1.00 0.00 C -ATOM 250 O ASN C 5 4.632 1.898 0.624 1.00 0.00 O -ATOM 251 OXT ASN C 5 3.101 2.404 -0.770 1.00 0.00 O +ATOM 179 N ASN C 1 2.389 -5.611 4.647 1.00 0.00 N +ATOM 180 H ASN C 1 2.258 -4.671 4.301 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.307 -5.877 4.617 1.00 0.00 H +ATOM 182 H3 ASN C 1 1.930 -5.643 5.609 1.00 0.00 H +ATOM 183 CA ASN C 1 1.830 -6.551 3.607 1.00 0.00 C +ATOM 184 HA ASN C 1 2.176 -7.535 3.928 1.00 0.00 H +ATOM 185 CB ASN C 1 0.290 -6.606 3.513 1.00 0.00 C +ATOM 186 HB2 ASN C 1 -0.109 -5.807 2.841 1.00 0.00 H +ATOM 187 HB3 ASN C 1 0.100 -7.466 2.952 1.00 0.00 H +ATOM 188 CG ASN C 1 -0.462 -6.545 4.787 1.00 0.00 C +ATOM 189 OD1 ASN C 1 -0.344 -5.604 5.583 1.00 0.00 O +ATOM 190 ND2 ASN C 1 -1.463 -7.327 5.007 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -2.050 -7.143 5.858 1.00 0.00 H +ATOM 192 HD22 ASN C 1 -1.734 -8.106 4.439 1.00 0.00 H +ATOM 193 C ASN C 1 2.644 -6.281 2.307 1.00 0.00 C +ATOM 194 O ASN C 1 3.853 -6.238 2.360 1.00 0.00 O +ATOM 195 N ASN C 2 1.998 -6.174 1.114 1.00 0.00 N +ATOM 196 H ASN C 2 0.961 -6.331 1.025 1.00 0.00 H +ATOM 197 CA ASN C 2 2.701 -6.132 -0.183 1.00 0.00 C +ATOM 198 HA ASN C 2 3.514 -6.829 -0.088 1.00 0.00 H +ATOM 199 CB ASN C 2 1.729 -6.712 -1.240 1.00 0.00 C +ATOM 200 HB2 ASN C 2 1.181 -5.880 -1.579 1.00 0.00 H +ATOM 201 HB3 ASN C 2 2.285 -7.119 -2.034 1.00 0.00 H +ATOM 202 CG ASN C 2 0.708 -7.735 -0.817 1.00 0.00 C +ATOM 203 OD1 ASN C 2 -0.047 -7.463 0.095 1.00 0.00 O +ATOM 204 ND2 ASN C 2 0.450 -8.758 -1.596 1.00 0.00 N +ATOM 205 HD21 ASN C 2 -0.245 -9.395 -1.393 1.00 0.00 H +ATOM 206 HD22 ASN C 2 1.172 -9.005 -2.291 1.00 0.00 H +ATOM 207 C ASN C 2 3.268 -4.711 -0.528 1.00 0.00 C +ATOM 208 O ASN C 2 2.906 -4.067 -1.525 1.00 0.00 O +ATOM 209 N ASN C 3 3.842 -4.100 0.448 1.00 0.00 N +ATOM 210 H ASN C 3 4.151 -4.683 1.236 1.00 0.00 H +ATOM 211 CA ASN C 3 3.947 -2.631 0.633 1.00 0.00 C +ATOM 212 HA ASN C 3 3.081 -2.250 0.068 1.00 0.00 H +ATOM 213 CB ASN C 3 3.680 -2.063 1.992 1.00 0.00 C +ATOM 214 HB2 ASN C 3 3.877 -1.064 2.034 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.610 -2.339 2.200 1.00 0.00 H +ATOM 216 CG ASN C 3 4.477 -2.749 3.082 1.00 0.00 C +ATOM 217 OD1 ASN C 3 3.957 -3.545 3.790 1.00 0.00 O +ATOM 218 ND2 ASN C 3 5.753 -2.471 3.261 1.00 0.00 N +ATOM 219 HD21 ASN C 3 6.183 -2.741 4.095 1.00 0.00 H +ATOM 220 HD22 ASN C 3 6.277 -1.854 2.618 1.00 0.00 H +ATOM 221 C ASN C 3 5.220 -2.083 0.016 1.00 0.00 C +ATOM 222 O ASN C 3 6.088 -1.449 0.623 1.00 0.00 O +ATOM 223 N ASN C 4 5.329 -2.303 -1.297 1.00 0.00 N +ATOM 224 H ASN C 4 4.518 -2.678 -1.679 1.00 0.00 H +ATOM 225 CA ASN C 4 5.940 -1.243 -2.170 1.00 0.00 C +ATOM 226 HA ASN C 4 6.953 -1.070 -1.946 1.00 0.00 H +ATOM 227 CB ASN C 4 5.961 -1.756 -3.612 1.00 0.00 C +ATOM 228 HB2 ASN C 4 6.871 -1.571 -4.186 1.00 0.00 H +ATOM 229 HB3 ASN C 4 5.960 -2.873 -3.510 1.00 0.00 H +ATOM 230 CG ASN C 4 4.775 -1.291 -4.418 1.00 0.00 C +ATOM 231 OD1 ASN C 4 3.641 -1.695 -4.202 1.00 0.00 O +ATOM 232 ND2 ASN C 4 4.753 -0.218 -5.203 1.00 0.00 N +ATOM 233 HD21 ASN C 4 3.877 -0.155 -5.764 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.621 0.303 -5.407 1.00 0.00 H +ATOM 235 C ASN C 4 5.225 0.092 -1.868 1.00 0.00 C +ATOM 236 O ASN C 4 4.046 0.084 -1.514 1.00 0.00 O +ATOM 237 N ASN C 5 5.890 1.278 -2.025 1.00 0.00 N +ATOM 238 H ASN C 5 6.784 1.301 -2.475 1.00 0.00 H +ATOM 239 CA ASN C 5 5.306 2.501 -1.532 1.00 0.00 C +ATOM 240 HA ASN C 5 4.293 2.406 -1.129 1.00 0.00 H +ATOM 241 CB ASN C 5 6.170 2.988 -0.385 1.00 0.00 C +ATOM 242 HB2 ASN C 5 6.382 2.239 0.292 1.00 0.00 H +ATOM 243 HB3 ASN C 5 7.103 3.381 -0.727 1.00 0.00 H +ATOM 244 CG ASN C 5 5.543 4.004 0.437 1.00 0.00 C +ATOM 245 OD1 ASN C 5 4.346 4.092 0.681 1.00 0.00 O +ATOM 246 ND2 ASN C 5 6.358 4.824 1.022 1.00 0.00 N +ATOM 247 HD21 ASN C 5 6.061 5.588 1.558 1.00 0.00 H +ATOM 248 HD22 ASN C 5 7.371 4.731 0.906 1.00 0.00 H +ATOM 249 C ASN C 5 5.051 3.496 -2.687 1.00 0.00 C +ATOM 250 O ASN C 5 6.014 4.208 -3.085 1.00 0.00 O +ATOM 251 OXT ASN C 5 3.895 3.651 -3.077 1.00 0.00 O TER 252 ASN C 5 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -3.073 -4.011 10.074 1.00 0.00 N -ATOM 2 H ALA A 1 -2.620 -3.445 10.842 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.808 -4.979 10.092 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.105 -3.890 10.118 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.637 -3.379 8.768 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.573 -3.535 8.683 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.425 -3.925 7.591 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.473 -3.780 7.710 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -3.005 -3.583 6.666 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -3.313 -4.970 7.532 1.00 0.00 H -ATOM 11 C ALA A 1 -2.808 -1.886 8.861 1.00 0.00 C -ATOM 12 O ALA A 1 -3.754 -1.395 9.511 1.00 0.00 O -ATOM 13 N ALA A 2 -1.975 -1.022 8.279 1.00 0.00 N -ATOM 14 H ALA A 2 -1.195 -1.362 7.701 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.299 0.370 8.006 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.694 0.879 8.907 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.132 1.181 7.424 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.971 0.783 6.409 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.449 2.210 7.347 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.167 1.044 7.923 1.00 0.00 H -ATOM 21 C ALA A 2 -3.443 0.478 6.898 1.00 0.00 C -ATOM 22 O ALA A 2 -3.625 -0.522 6.160 1.00 0.00 O -ATOM 23 N ALA A 3 -4.168 1.538 6.696 1.00 0.00 N -ATOM 24 H ALA A 3 -3.956 2.341 7.250 1.00 0.00 H -ATOM 25 CA ALA A 3 -5.454 1.658 5.992 1.00 0.00 C -ATOM 26 HA ALA A 3 -6.103 0.985 6.498 1.00 0.00 H -ATOM 27 CB ALA A 3 -5.926 3.083 6.367 1.00 0.00 C -ATOM 28 HB1 ALA A 3 -5.112 3.763 6.017 1.00 0.00 H -ATOM 29 HB2 ALA A 3 -6.887 3.366 5.813 1.00 0.00 H -ATOM 30 HB3 ALA A 3 -6.309 3.167 7.456 1.00 0.00 H -ATOM 31 C ALA A 3 -5.572 1.372 4.537 1.00 0.00 C -ATOM 32 O ALA A 3 -6.547 1.741 3.901 1.00 0.00 O -ATOM 33 N ALA A 4 -4.598 0.702 3.908 1.00 0.00 N -ATOM 34 H ALA A 4 -3.861 0.312 4.479 1.00 0.00 H -ATOM 35 CA ALA A 4 -4.619 0.465 2.472 1.00 0.00 C -ATOM 36 HA ALA A 4 -3.658 0.110 2.275 1.00 0.00 H -ATOM 37 CB ALA A 4 -5.595 -0.682 2.205 1.00 0.00 C -ATOM 38 HB1 ALA A 4 -6.644 -0.503 2.502 1.00 0.00 H -ATOM 39 HB2 ALA A 4 -5.733 -0.808 1.124 1.00 0.00 H -ATOM 40 HB3 ALA A 4 -5.224 -1.567 2.691 1.00 0.00 H -ATOM 41 C ALA A 4 -4.755 1.718 1.591 1.00 0.00 C -ATOM 42 O ALA A 4 -5.747 1.877 0.860 1.00 0.00 O -ATOM 43 N ALA A 5 -3.903 2.761 1.657 1.00 0.00 N -ATOM 44 H ALA A 5 -4.231 3.669 1.277 1.00 0.00 H -ATOM 45 CA ALA A 5 -2.476 2.626 1.889 1.00 0.00 C -ATOM 46 HA ALA A 5 -2.006 3.523 1.391 1.00 0.00 H -ATOM 47 CB ALA A 5 -2.123 2.712 3.342 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.318 1.763 3.864 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -1.038 2.895 3.445 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.628 3.546 3.790 1.00 0.00 H -ATOM 51 C ALA A 5 -1.734 1.516 1.139 1.00 0.00 C -ATOM 52 O ALA A 5 -1.266 0.468 1.689 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.893 1.609 -0.085 1.00 0.00 O +ATOM 1 N ALA A 1 -9.644 -0.840 -5.699 1.00 0.00 N +ATOM 2 H ALA A 1 -10.564 -1.007 -5.235 1.00 0.00 H +ATOM 3 H2 ALA A 1 -9.746 -0.943 -6.724 1.00 0.00 H +ATOM 4 H3 ALA A 1 -9.210 0.038 -5.489 1.00 0.00 H +ATOM 5 CA ALA A 1 -8.660 -1.900 -5.290 1.00 0.00 C +ATOM 6 HA ALA A 1 -9.120 -2.896 -5.271 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.383 -1.730 -6.194 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.946 -0.731 -6.204 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.544 -2.397 -5.857 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.547 -1.947 -7.259 1.00 0.00 H +ATOM 11 C ALA A 1 -8.108 -1.507 -3.932 1.00 0.00 C +ATOM 12 O ALA A 1 -8.039 -0.313 -3.661 1.00 0.00 O +ATOM 13 N ALA A 2 -7.748 -2.512 -3.085 1.00 0.00 N +ATOM 14 H ALA A 2 -7.620 -3.468 -3.420 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.272 -2.230 -1.749 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.943 -1.503 -1.427 1.00 0.00 H +ATOM 17 CB ALA A 2 -7.331 -3.564 -0.930 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.042 -3.352 0.059 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.398 -3.928 -0.963 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.583 -4.243 -1.332 1.00 0.00 H +ATOM 21 C ALA A 2 -5.823 -1.667 -1.665 1.00 0.00 C +ATOM 22 O ALA A 2 -5.162 -1.874 -0.652 1.00 0.00 O +ATOM 23 N ALA A 3 -5.357 -0.913 -2.670 1.00 0.00 N +ATOM 24 H ALA A 3 -6.034 -0.571 -3.387 1.00 0.00 H +ATOM 25 CA ALA A 3 -4.015 -0.530 -2.716 1.00 0.00 C +ATOM 26 HA ALA A 3 -3.433 -1.420 -2.677 1.00 0.00 H +ATOM 27 CB ALA A 3 -3.753 0.272 -4.050 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -4.573 0.955 -4.240 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -2.835 0.846 -4.110 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -3.581 -0.437 -4.889 1.00 0.00 H +ATOM 31 C ALA A 3 -3.602 0.196 -1.421 1.00 0.00 C +ATOM 32 O ALA A 3 -2.555 -0.210 -0.935 1.00 0.00 O +ATOM 33 N ALA A 4 -4.358 1.193 -0.931 1.00 0.00 N +ATOM 34 H ALA A 4 -5.164 1.478 -1.481 1.00 0.00 H +ATOM 35 CA ALA A 4 -3.968 1.985 0.225 1.00 0.00 C +ATOM 36 HA ALA A 4 -2.831 2.038 0.345 1.00 0.00 H +ATOM 37 CB ALA A 4 -4.268 3.405 -0.216 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -5.317 3.588 -0.084 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -3.770 4.081 0.460 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -3.889 3.607 -1.257 1.00 0.00 H +ATOM 41 C ALA A 4 -4.524 1.473 1.607 1.00 0.00 C +ATOM 42 O ALA A 4 -4.543 2.236 2.589 1.00 0.00 O +ATOM 43 N ALA A 5 -4.841 0.181 1.690 1.00 0.00 N +ATOM 44 H ALA A 5 -4.934 -0.450 0.853 1.00 0.00 H +ATOM 45 CA ALA A 5 -5.156 -0.628 2.866 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.753 -0.085 3.570 1.00 0.00 H +ATOM 47 CB ALA A 5 -5.883 -1.895 2.459 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -6.018 -2.590 3.304 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -6.832 -1.695 1.894 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -5.256 -2.372 1.706 1.00 0.00 H +ATOM 51 C ALA A 5 -3.834 -0.902 3.697 1.00 0.00 C +ATOM 52 O ALA A 5 -3.791 -1.976 4.380 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.785 -0.245 3.581 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ARG B 1 -1.671 -1.118 -0.442 1.00 0.00 N -ATOM 56 H ARG B 1 -1.135 -1.866 -0.057 1.00 0.00 H -ATOM 57 H2 ARG B 1 -1.815 -0.422 0.252 1.00 0.00 H -ATOM 58 H3 ARG B 1 -1.106 -0.591 -1.076 1.00 0.00 H -ATOM 59 CA ARG B 1 -2.928 -1.643 -1.002 1.00 0.00 C -ATOM 60 HA ARG B 1 -3.302 -2.250 -0.219 1.00 0.00 H -ATOM 61 CB ARG B 1 -3.880 -0.488 -1.375 1.00 0.00 C -ATOM 62 HB2 ARG B 1 -3.951 0.098 -0.472 1.00 0.00 H -ATOM 63 HB3 ARG B 1 -3.426 0.139 -2.165 1.00 0.00 H -ATOM 64 CG ARG B 1 -5.287 -0.958 -1.751 1.00 0.00 C -ATOM 65 HG2 ARG B 1 -5.250 -1.653 -2.599 1.00 0.00 H -ATOM 66 HG3 ARG B 1 -5.622 -1.617 -0.898 1.00 0.00 H -ATOM 67 CD ARG B 1 -6.369 0.087 -1.979 1.00 0.00 C -ATOM 68 HD2 ARG B 1 -6.183 0.974 -1.286 1.00 0.00 H -ATOM 69 HD3 ARG B 1 -6.258 0.521 -2.992 1.00 0.00 H -ATOM 70 NE ARG B 1 -7.743 -0.367 -1.827 1.00 0.00 N -ATOM 71 HE ARG B 1 -8.038 -1.086 -2.461 1.00 0.00 H -ATOM 72 CZ ARG B 1 -8.499 -0.095 -0.822 1.00 0.00 C -ATOM 73 NH1 ARG B 1 -8.104 0.610 0.174 1.00 0.00 N -ATOM 74 HH11 ARG B 1 -7.246 1.126 0.118 1.00 0.00 H -ATOM 75 HH12 ARG B 1 -8.822 0.786 0.864 1.00 0.00 H -ATOM 76 NH2 ARG B 1 -9.695 -0.567 -0.831 1.00 0.00 N -ATOM 77 HH21 ARG B 1 -10.005 -1.082 -1.581 1.00 0.00 H -ATOM 78 HH22 ARG B 1 -10.312 -0.347 -0.157 1.00 0.00 H -ATOM 79 C ARG B 1 -2.591 -2.501 -2.202 1.00 0.00 C -ATOM 80 O ARG B 1 -2.719 -3.732 -2.156 1.00 0.00 O -ATOM 81 N ARG B 2 -2.254 -1.907 -3.353 1.00 0.00 N -ATOM 82 H ARG B 2 -2.297 -0.939 -3.372 1.00 0.00 H -ATOM 83 CA ARG B 2 -1.424 -2.607 -4.429 1.00 0.00 C -ATOM 84 HA ARG B 2 -1.008 -3.429 -3.907 1.00 0.00 H -ATOM 85 CB ARG B 2 -2.223 -3.250 -5.571 1.00 0.00 C -ATOM 86 HB2 ARG B 2 -3.095 -2.498 -5.768 1.00 0.00 H -ATOM 87 HB3 ARG B 2 -1.631 -3.376 -6.482 1.00 0.00 H -ATOM 88 CG ARG B 2 -2.920 -4.614 -5.232 1.00 0.00 C -ATOM 89 HG2 ARG B 2 -3.682 -4.381 -4.499 1.00 0.00 H -ATOM 90 HG3 ARG B 2 -3.487 -5.003 -6.073 1.00 0.00 H -ATOM 91 CD ARG B 2 -1.961 -5.725 -4.855 1.00 0.00 C -ATOM 92 HD2 ARG B 2 -1.342 -5.329 -4.122 1.00 0.00 H -ATOM 93 HD3 ARG B 2 -2.569 -6.579 -4.425 1.00 0.00 H -ATOM 94 NE ARG B 2 -1.227 -6.214 -6.022 1.00 0.00 N -ATOM 95 HE ARG B 2 -1.570 -7.084 -6.400 1.00 0.00 H -ATOM 96 CZ ARG B 2 -0.104 -5.764 -6.521 1.00 0.00 C -ATOM 97 NH1 ARG B 2 0.552 -4.726 -6.099 1.00 0.00 N -ATOM 98 HH11 ARG B 2 0.309 -4.332 -5.238 1.00 0.00 H -ATOM 99 HH12 ARG B 2 1.368 -4.396 -6.569 1.00 0.00 H -ATOM 100 NH2 ARG B 2 0.387 -6.393 -7.506 1.00 0.00 N -ATOM 101 HH21 ARG B 2 -0.073 -7.233 -7.930 1.00 0.00 H -ATOM 102 HH22 ARG B 2 1.312 -6.304 -7.832 1.00 0.00 H -ATOM 103 C ARG B 2 -0.195 -1.739 -4.758 1.00 0.00 C -ATOM 104 O ARG B 2 0.886 -2.116 -4.305 1.00 0.00 O -ATOM 105 N ARG B 3 -0.509 -0.481 -5.158 1.00 0.00 N -ATOM 106 H ARG B 3 -1.446 -0.405 -5.351 1.00 0.00 H -ATOM 107 CA ARG B 3 0.143 0.733 -4.678 1.00 0.00 C -ATOM 108 HA ARG B 3 1.078 0.864 -5.173 1.00 0.00 H -ATOM 109 CB ARG B 3 -0.855 1.877 -4.900 1.00 0.00 C -ATOM 110 HB2 ARG B 3 -1.054 1.954 -5.968 1.00 0.00 H -ATOM 111 HB3 ARG B 3 -1.779 1.702 -4.310 1.00 0.00 H -ATOM 112 CG ARG B 3 -0.357 3.326 -4.524 1.00 0.00 C -ATOM 113 HG2 ARG B 3 0.497 3.481 -5.186 1.00 0.00 H -ATOM 114 HG3 ARG B 3 -1.125 4.008 -4.847 1.00 0.00 H -ATOM 115 CD ARG B 3 -0.100 3.780 -2.992 1.00 0.00 C -ATOM 116 HD2 ARG B 3 0.708 3.169 -2.497 1.00 0.00 H -ATOM 117 HD3 ARG B 3 0.210 4.860 -2.921 1.00 0.00 H -ATOM 118 NE ARG B 3 -1.293 3.462 -2.201 1.00 0.00 N -ATOM 119 HE ARG B 3 -1.196 2.687 -1.565 1.00 0.00 H -ATOM 120 CZ ARG B 3 -2.400 4.155 -2.213 1.00 0.00 C -ATOM 121 NH1 ARG B 3 -2.589 5.239 -2.924 1.00 0.00 N -ATOM 122 HH11 ARG B 3 -1.807 5.582 -3.432 1.00 0.00 H -ATOM 123 HH12 ARG B 3 -3.484 5.670 -2.911 1.00 0.00 H -ATOM 124 NH2 ARG B 3 -3.367 3.751 -1.467 1.00 0.00 N -ATOM 125 HH21 ARG B 3 -3.139 2.956 -0.877 1.00 0.00 H -ATOM 126 HH22 ARG B 3 -4.192 4.296 -1.272 1.00 0.00 H -ATOM 127 C ARG B 3 0.448 0.576 -3.227 1.00 0.00 C -ATOM 128 O ARG B 3 -0.534 0.379 -2.494 1.00 0.00 O -ATOM 129 N ARG B 4 1.700 0.787 -2.761 1.00 0.00 N -ATOM 130 H ARG B 4 1.772 0.761 -1.736 1.00 0.00 H -ATOM 131 CA ARG B 4 2.985 0.959 -3.445 1.00 0.00 C -ATOM 132 HA ARG B 4 3.767 1.098 -2.656 1.00 0.00 H -ATOM 133 CB ARG B 4 3.451 -0.381 -4.090 1.00 0.00 C -ATOM 134 HB2 ARG B 4 3.509 -1.206 -3.343 1.00 0.00 H -ATOM 135 HB3 ARG B 4 2.733 -0.748 -4.862 1.00 0.00 H -ATOM 136 CG ARG B 4 4.762 -0.353 -4.821 1.00 0.00 C -ATOM 137 HG2 ARG B 4 4.848 -1.349 -5.278 1.00 0.00 H -ATOM 138 HG3 ARG B 4 4.692 0.285 -5.744 1.00 0.00 H -ATOM 139 CD ARG B 4 5.944 0.062 -3.953 1.00 0.00 C -ATOM 140 HD2 ARG B 4 5.684 -0.008 -2.867 1.00 0.00 H -ATOM 141 HD3 ARG B 4 6.698 -0.664 -4.061 1.00 0.00 H -ATOM 142 NE ARG B 4 6.461 1.361 -4.322 1.00 0.00 N -ATOM 143 HE ARG B 4 6.021 2.144 -3.829 1.00 0.00 H -ATOM 144 CZ ARG B 4 7.319 1.662 -5.297 1.00 0.00 C -ATOM 145 NH1 ARG B 4 7.882 0.790 -6.022 1.00 0.00 N -ATOM 146 HH11 ARG B 4 7.766 -0.182 -5.815 1.00 0.00 H -ATOM 147 HH12 ARG B 4 8.303 1.089 -6.847 1.00 0.00 H -ATOM 148 NH2 ARG B 4 7.537 2.930 -5.545 1.00 0.00 N -ATOM 149 HH21 ARG B 4 8.301 3.323 -6.068 1.00 0.00 H -ATOM 150 HH22 ARG B 4 6.948 3.668 -5.096 1.00 0.00 H -ATOM 151 C ARG B 4 3.039 2.243 -4.246 1.00 0.00 C -ATOM 152 O ARG B 4 3.031 2.215 -5.500 1.00 0.00 O -ATOM 153 N ARG B 5 3.044 3.369 -3.560 1.00 0.00 N -ATOM 154 H ARG B 5 3.035 3.170 -2.574 1.00 0.00 H -ATOM 155 CA ARG B 5 3.717 4.595 -4.057 1.00 0.00 C -ATOM 156 HA ARG B 5 3.578 4.635 -5.140 1.00 0.00 H -ATOM 157 CB ARG B 5 3.066 5.888 -3.598 1.00 0.00 C -ATOM 158 HB2 ARG B 5 3.590 6.820 -4.001 1.00 0.00 H -ATOM 159 HB3 ARG B 5 2.097 5.979 -4.086 1.00 0.00 H -ATOM 160 CG ARG B 5 2.807 6.092 -2.114 1.00 0.00 C -ATOM 161 HG2 ARG B 5 1.865 6.555 -1.971 1.00 0.00 H -ATOM 162 HG3 ARG B 5 2.636 5.157 -1.643 1.00 0.00 H -ATOM 163 CD ARG B 5 4.019 6.701 -1.429 1.00 0.00 C -ATOM 164 HD2 ARG B 5 4.290 7.619 -1.917 1.00 0.00 H -ATOM 165 HD3 ARG B 5 3.684 7.036 -0.376 1.00 0.00 H -ATOM 166 NE ARG B 5 5.271 5.891 -1.300 1.00 0.00 N -ATOM 167 HE ARG B 5 5.655 5.684 -2.202 1.00 0.00 H -ATOM 168 CZ ARG B 5 5.676 5.167 -0.322 1.00 0.00 C -ATOM 169 NH1 ARG B 5 5.575 5.565 0.934 1.00 0.00 N -ATOM 170 HH11 ARG B 5 5.103 6.397 1.190 1.00 0.00 H -ATOM 171 HH12 ARG B 5 6.175 5.039 1.552 1.00 0.00 H -ATOM 172 NH2 ARG B 5 6.389 4.166 -0.473 1.00 0.00 N -ATOM 173 HH21 ARG B 5 6.426 3.781 -1.428 1.00 0.00 H -ATOM 174 HH22 ARG B 5 6.199 3.447 0.255 1.00 0.00 H -ATOM 175 C ARG B 5 5.205 4.459 -3.932 1.00 0.00 C -ATOM 176 O ARG B 5 5.519 3.591 -3.070 1.00 0.00 O -ATOM 177 OXT ARG B 5 6.060 4.972 -4.696 1.00 0.00 O +ATOM 55 N ARG B 1 -2.060 -3.451 5.977 1.00 0.00 N +ATOM 56 H ARG B 1 -2.812 -3.531 5.351 1.00 0.00 H +ATOM 57 H2 ARG B 1 -2.507 -3.212 6.847 1.00 0.00 H +ATOM 58 H3 ARG B 1 -1.576 -4.319 6.125 1.00 0.00 H +ATOM 59 CA ARG B 1 -1.237 -2.267 5.519 1.00 0.00 C +ATOM 60 HA ARG B 1 -1.904 -1.488 5.328 1.00 0.00 H +ATOM 61 CB ARG B 1 -0.231 -1.730 6.604 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -0.806 -1.415 7.429 1.00 0.00 H +ATOM 63 HB3 ARG B 1 0.461 -2.523 6.947 1.00 0.00 H +ATOM 64 CG ARG B 1 0.570 -0.497 6.141 1.00 0.00 C +ATOM 65 HG2 ARG B 1 1.537 -0.488 6.569 1.00 0.00 H +ATOM 66 HG3 ARG B 1 0.664 -0.569 5.121 1.00 0.00 H +ATOM 67 CD ARG B 1 -0.011 0.952 6.316 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -0.103 1.113 7.420 1.00 0.00 H +ATOM 69 HD3 ARG B 1 0.715 1.632 5.759 1.00 0.00 H +ATOM 70 NE ARG B 1 -1.399 1.037 5.666 1.00 0.00 N +ATOM 71 HE ARG B 1 -1.626 0.426 4.888 1.00 0.00 H +ATOM 72 CZ ARG B 1 -2.421 1.822 6.037 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -2.326 2.538 7.144 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -1.437 2.666 7.539 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -3.158 2.930 7.591 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -3.477 1.868 5.350 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -3.428 1.244 4.534 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -4.340 2.445 5.569 1.00 0.00 H +ATOM 79 C ARG B 1 -0.602 -2.721 4.208 1.00 0.00 C +ATOM 80 O ARG B 1 0.533 -3.252 4.238 1.00 0.00 O +ATOM 81 N ARG B 2 -1.299 -2.461 3.117 1.00 0.00 N +ATOM 82 H ARG B 2 -2.171 -1.924 3.081 1.00 0.00 H +ATOM 83 CA ARG B 2 -0.832 -2.737 1.760 1.00 0.00 C +ATOM 84 HA ARG B 2 0.088 -3.417 1.823 1.00 0.00 H +ATOM 85 CB ARG B 2 -1.900 -3.529 0.925 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -2.057 -4.431 1.493 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.786 -2.905 0.963 1.00 0.00 H +ATOM 88 CG ARG B 2 -1.533 -4.039 -0.479 1.00 0.00 C +ATOM 89 HG2 ARG B 2 -0.434 -4.130 -0.472 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -2.028 -5.036 -0.675 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.699 -3.161 -1.732 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.684 -3.227 -2.077 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -1.457 -2.158 -1.486 1.00 0.00 H +ATOM 94 NE ARG B 2 -0.846 -3.534 -2.887 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.169 -4.171 -3.592 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.383 -3.013 -3.109 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.110 -2.193 -2.340 1.00 0.00 N +ATOM 98 HH11 ARG B 2 0.741 -1.801 -1.487 1.00 0.00 H +ATOM 99 HH12 ARG B 2 2.060 -2.026 -2.558 1.00 0.00 H +ATOM 100 NH2 ARG B 2 0.963 -3.350 -4.241 1.00 0.00 N +ATOM 101 HH21 ARG B 2 0.501 -3.869 -4.978 1.00 0.00 H +ATOM 102 HH22 ARG B 2 1.801 -2.934 -4.452 1.00 0.00 H +ATOM 103 C ARG B 2 -0.385 -1.395 1.153 1.00 0.00 C +ATOM 104 O ARG B 2 0.389 -1.464 0.191 1.00 0.00 O +ATOM 105 N ARG B 3 -0.675 -0.251 1.711 1.00 0.00 N +ATOM 106 H ARG B 3 -1.501 -0.234 2.279 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.157 1.118 1.436 1.00 0.00 C +ATOM 108 HA ARG B 3 -0.589 1.493 0.555 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.724 2.067 2.561 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.782 1.895 2.607 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -0.351 1.731 3.530 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.403 3.530 2.545 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.619 3.631 2.916 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -0.512 3.815 1.483 1.00 0.00 H +ATOM 115 CD ARG B 3 -1.303 4.569 3.248 1.00 0.00 C +ATOM 116 HD2 ARG B 3 -1.178 4.440 4.340 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -0.916 5.567 3.097 1.00 0.00 H +ATOM 118 NE ARG B 3 -2.740 4.438 2.949 1.00 0.00 N +ATOM 119 HE ARG B 3 -3.227 3.600 3.183 1.00 0.00 H +ATOM 120 CZ ARG B 3 -3.636 5.417 2.603 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -3.158 6.603 2.288 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.272 6.554 1.819 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.616 7.386 2.007 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -4.920 5.240 2.582 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -5.313 4.312 2.661 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -5.409 6.066 2.310 1.00 0.00 H +ATOM 127 C ARG B 3 1.381 1.115 1.336 1.00 0.00 C +ATOM 128 O ARG B 3 2.019 0.684 2.299 1.00 0.00 O +ATOM 129 N ARG B 4 1.956 1.495 0.250 1.00 0.00 N +ATOM 130 H ARG B 4 2.959 1.326 0.389 1.00 0.00 H +ATOM 131 CA ARG B 4 1.453 2.168 -0.996 1.00 0.00 C +ATOM 132 HA ARG B 4 2.334 2.397 -1.509 1.00 0.00 H +ATOM 133 CB ARG B 4 0.705 1.106 -1.903 1.00 0.00 C +ATOM 134 HB2 ARG B 4 1.449 0.357 -2.071 1.00 0.00 H +ATOM 135 HB3 ARG B 4 -0.092 0.671 -1.273 1.00 0.00 H +ATOM 136 CG ARG B 4 0.075 1.622 -3.183 1.00 0.00 C +ATOM 137 HG2 ARG B 4 -0.515 0.824 -3.608 1.00 0.00 H +ATOM 138 HG3 ARG B 4 -0.730 2.403 -2.916 1.00 0.00 H +ATOM 139 CD ARG B 4 1.052 2.312 -4.196 1.00 0.00 C +ATOM 140 HD2 ARG B 4 2.050 2.459 -3.817 1.00 0.00 H +ATOM 141 HD3 ARG B 4 1.166 1.655 -5.049 1.00 0.00 H +ATOM 142 NE ARG B 4 0.464 3.610 -4.744 1.00 0.00 N +ATOM 143 HE ARG B 4 -0.184 3.682 -5.449 1.00 0.00 H +ATOM 144 CZ ARG B 4 0.480 4.724 -3.980 1.00 0.00 C +ATOM 145 NH1 ARG B 4 1.407 4.977 -3.122 1.00 0.00 N +ATOM 146 HH11 ARG B 4 2.238 4.393 -3.003 1.00 0.00 H +ATOM 147 HH12 ARG B 4 1.207 5.591 -2.340 1.00 0.00 H +ATOM 148 NH2 ARG B 4 -0.452 5.611 -4.046 1.00 0.00 N +ATOM 149 HH21 ARG B 4 -1.215 5.582 -4.696 1.00 0.00 H +ATOM 150 HH22 ARG B 4 -0.419 6.218 -3.151 1.00 0.00 H +ATOM 151 C ARG B 4 0.698 3.471 -0.618 1.00 0.00 C +ATOM 152 O ARG B 4 -0.529 3.478 -0.750 1.00 0.00 O +ATOM 153 N ARG B 5 1.475 4.451 -0.113 1.00 0.00 N +ATOM 154 H ARG B 5 2.438 4.114 0.070 1.00 0.00 H +ATOM 155 CA ARG B 5 1.072 5.804 0.377 1.00 0.00 C +ATOM 156 HA ARG B 5 0.983 5.653 1.469 1.00 0.00 H +ATOM 157 CB ARG B 5 2.273 6.787 0.207 1.00 0.00 C +ATOM 158 HB2 ARG B 5 1.919 7.824 0.427 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.960 6.440 0.963 1.00 0.00 H +ATOM 160 CG ARG B 5 2.925 6.737 -1.209 1.00 0.00 C +ATOM 161 HG2 ARG B 5 3.139 5.710 -1.468 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.293 7.269 -1.887 1.00 0.00 H +ATOM 163 CD ARG B 5 4.279 7.408 -1.125 1.00 0.00 C +ATOM 164 HD2 ARG B 5 4.027 8.449 -1.139 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.749 7.284 -0.126 1.00 0.00 H +ATOM 166 NE ARG B 5 5.182 6.899 -2.242 1.00 0.00 N +ATOM 167 HE ARG B 5 5.523 5.904 -2.030 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.270 7.290 -3.514 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.810 8.379 -3.987 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.293 8.948 -3.359 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.870 8.554 -4.882 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.825 6.481 -4.406 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.009 5.534 -4.033 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.561 6.619 -5.354 1.00 0.00 H +ATOM 175 C ARG B 5 -0.240 6.383 -0.222 1.00 0.00 C +ATOM 176 O ARG B 5 -0.236 6.568 -1.451 1.00 0.00 O +ATOM 177 OXT ARG B 5 -1.186 6.537 0.580 1.00 0.00 O TER 178 ARG B 5 -ATOM 179 N ASN C 1 3.828 -8.050 1.911 1.00 0.00 N -ATOM 180 H ASN C 1 4.005 -8.034 0.926 1.00 0.00 H -ATOM 181 H2 ASN C 1 3.777 -9.066 2.172 1.00 0.00 H -ATOM 182 H3 ASN C 1 4.592 -7.612 2.393 1.00 0.00 H -ATOM 183 CA ASN C 1 2.488 -7.382 2.209 1.00 0.00 C -ATOM 184 HA ASN C 1 1.676 -8.015 1.795 1.00 0.00 H -ATOM 185 CB ASN C 1 2.419 -7.068 3.690 1.00 0.00 C -ATOM 186 HB2 ASN C 1 2.706 -7.962 4.218 1.00 0.00 H -ATOM 187 HB3 ASN C 1 3.159 -6.270 3.879 1.00 0.00 H -ATOM 188 CG ASN C 1 1.011 -6.536 4.080 1.00 0.00 C -ATOM 189 OD1 ASN C 1 0.005 -6.873 3.524 1.00 0.00 O -ATOM 190 ND2 ASN C 1 0.896 -5.636 5.046 1.00 0.00 N -ATOM 191 HD21 ASN C 1 -0.066 -5.404 5.303 1.00 0.00 H -ATOM 192 HD22 ASN C 1 1.735 -5.302 5.480 1.00 0.00 H -ATOM 193 C ASN C 1 2.334 -6.122 1.369 1.00 0.00 C -ATOM 194 O ASN C 1 3.253 -5.716 0.711 1.00 0.00 O -ATOM 195 N ASN C 2 1.115 -5.510 1.316 1.00 0.00 N -ATOM 196 H ASN C 2 0.350 -5.857 1.887 1.00 0.00 H -ATOM 197 CA ASN C 2 0.904 -4.319 0.531 1.00 0.00 C -ATOM 198 HA ASN C 2 1.856 -3.746 0.396 1.00 0.00 H -ATOM 199 CB ASN C 2 0.382 -4.778 -0.947 1.00 0.00 C -ATOM 200 HB2 ASN C 2 -0.046 -5.848 -0.883 1.00 0.00 H -ATOM 201 HB3 ASN C 2 -0.430 -4.092 -1.244 1.00 0.00 H -ATOM 202 CG ASN C 2 1.323 -4.751 -2.201 1.00 0.00 C -ATOM 203 OD1 ASN C 2 0.879 -4.924 -3.354 1.00 0.00 O -ATOM 204 ND2 ASN C 2 2.604 -4.606 -2.030 1.00 0.00 N -ATOM 205 HD21 ASN C 2 3.211 -4.413 -2.856 1.00 0.00 H -ATOM 206 HD22 ASN C 2 2.999 -4.595 -1.101 1.00 0.00 H -ATOM 207 C ASN C 2 -0.137 -3.496 1.301 1.00 0.00 C -ATOM 208 O ASN C 2 -1.276 -3.563 0.909 1.00 0.00 O -ATOM 209 N ASN C 3 0.190 -2.819 2.425 1.00 0.00 N -ATOM 210 H ASN C 3 -0.643 -2.666 2.986 1.00 0.00 H -ATOM 211 CA ASN C 3 1.446 -2.200 3.003 1.00 0.00 C -ATOM 212 HA ASN C 3 1.484 -1.159 2.715 1.00 0.00 H -ATOM 213 CB ASN C 3 1.273 -2.069 4.542 1.00 0.00 C -ATOM 214 HB2 ASN C 3 1.641 -3.016 4.923 1.00 0.00 H -ATOM 215 HB3 ASN C 3 1.862 -1.249 4.854 1.00 0.00 H -ATOM 216 CG ASN C 3 -0.076 -1.827 5.068 1.00 0.00 C -ATOM 217 OD1 ASN C 3 -0.534 -2.370 6.016 1.00 0.00 O -ATOM 218 ND2 ASN C 3 -0.983 -1.057 4.430 1.00 0.00 N -ATOM 219 HD21 ASN C 3 -1.934 -1.060 4.770 1.00 0.00 H -ATOM 220 HD22 ASN C 3 -0.684 -0.400 3.731 1.00 0.00 H -ATOM 221 C ASN C 3 2.753 -2.899 2.546 1.00 0.00 C -ATOM 222 O ASN C 3 3.062 -4.014 3.035 1.00 0.00 O -ATOM 223 N ASN C 4 3.508 -2.322 1.574 1.00 0.00 N -ATOM 224 H ASN C 4 4.445 -2.742 1.514 1.00 0.00 H -ATOM 225 CA ASN C 4 3.456 -0.945 0.947 1.00 0.00 C -ATOM 226 HA ASN C 4 3.914 -0.132 1.561 1.00 0.00 H -ATOM 227 CB ASN C 4 4.280 -1.018 -0.297 1.00 0.00 C -ATOM 228 HB2 ASN C 4 3.907 -1.861 -0.924 1.00 0.00 H -ATOM 229 HB3 ASN C 4 4.269 -0.087 -0.781 1.00 0.00 H -ATOM 230 CG ASN C 4 5.736 -1.234 0.006 1.00 0.00 C -ATOM 231 OD1 ASN C 4 6.079 -2.455 0.010 1.00 0.00 O -ATOM 232 ND2 ASN C 4 6.550 -0.182 -0.024 1.00 0.00 N -ATOM 233 HD21 ASN C 4 7.560 -0.366 -0.033 1.00 0.00 H -ATOM 234 HD22 ASN C 4 6.075 0.692 -0.021 1.00 0.00 H -ATOM 235 C ASN C 4 2.047 -0.564 0.486 1.00 0.00 C -ATOM 236 O ASN C 4 1.409 -1.325 -0.297 1.00 0.00 O -ATOM 237 N ASN C 5 1.634 0.669 0.822 1.00 0.00 N -ATOM 238 H ASN C 5 0.614 0.868 0.731 1.00 0.00 H -ATOM 239 CA ASN C 5 2.305 1.983 1.187 1.00 0.00 C -ATOM 240 HA ASN C 5 1.512 2.732 1.003 1.00 0.00 H -ATOM 241 CB ASN C 5 2.738 2.036 2.701 1.00 0.00 C -ATOM 242 HB2 ASN C 5 3.421 1.207 2.917 1.00 0.00 H -ATOM 243 HB3 ASN C 5 3.369 2.955 2.797 1.00 0.00 H -ATOM 244 CG ASN C 5 1.664 2.115 3.781 1.00 0.00 C -ATOM 245 OD1 ASN C 5 1.246 1.091 4.311 1.00 0.00 O -ATOM 246 ND2 ASN C 5 1.449 3.309 4.292 1.00 0.00 N -ATOM 247 HD21 ASN C 5 0.948 3.367 5.147 1.00 0.00 H -ATOM 248 HD22 ASN C 5 1.861 4.183 4.014 1.00 0.00 H -ATOM 249 C ASN C 5 3.393 2.355 0.142 1.00 0.00 C -ATOM 250 O ASN C 5 4.619 2.144 0.310 1.00 0.00 O -ATOM 251 OXT ASN C 5 2.925 2.905 -0.898 1.00 0.00 O +ATOM 179 N ASN C 1 2.362 -5.587 4.665 1.00 0.00 N +ATOM 180 H ASN C 1 2.419 -4.679 4.262 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.321 -5.816 4.892 1.00 0.00 H +ATOM 182 H3 ASN C 1 1.710 -5.657 5.476 1.00 0.00 H +ATOM 183 CA ASN C 1 1.864 -6.550 3.653 1.00 0.00 C +ATOM 184 HA ASN C 1 2.033 -7.481 4.086 1.00 0.00 H +ATOM 185 CB ASN C 1 0.354 -6.502 3.282 1.00 0.00 C +ATOM 186 HB2 ASN C 1 0.129 -5.604 2.625 1.00 0.00 H +ATOM 187 HB3 ASN C 1 0.258 -7.429 2.773 1.00 0.00 H +ATOM 188 CG ASN C 1 -0.442 -6.483 4.586 1.00 0.00 C +ATOM 189 OD1 ASN C 1 -0.401 -5.499 5.322 1.00 0.00 O +ATOM 190 ND2 ASN C 1 -1.274 -7.461 4.795 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -1.590 -7.547 5.775 1.00 0.00 H +ATOM 192 HD22 ASN C 1 -1.266 -8.208 4.124 1.00 0.00 H +ATOM 193 C ASN C 1 2.792 -6.389 2.465 1.00 0.00 C +ATOM 194 O ASN C 1 3.949 -6.159 2.630 1.00 0.00 O +ATOM 195 N ASN C 2 2.239 -6.406 1.255 1.00 0.00 N +ATOM 196 H ASN C 2 1.185 -6.633 1.156 1.00 0.00 H +ATOM 197 CA ASN C 2 2.851 -6.116 -0.049 1.00 0.00 C +ATOM 198 HA ASN C 2 3.776 -6.765 -0.134 1.00 0.00 H +ATOM 199 CB ASN C 2 1.827 -6.447 -1.136 1.00 0.00 C +ATOM 200 HB2 ASN C 2 1.329 -5.504 -1.556 1.00 0.00 H +ATOM 201 HB3 ASN C 2 2.400 -6.797 -2.014 1.00 0.00 H +ATOM 202 CG ASN C 2 0.657 -7.423 -0.888 1.00 0.00 C +ATOM 203 OD1 ASN C 2 -0.228 -7.251 -0.045 1.00 0.00 O +ATOM 204 ND2 ASN C 2 0.721 -8.590 -1.453 1.00 0.00 N +ATOM 205 HD21 ASN C 2 0.122 -9.260 -1.132 1.00 0.00 H +ATOM 206 HD22 ASN C 2 1.480 -8.751 -2.135 1.00 0.00 H +ATOM 207 C ASN C 2 3.366 -4.622 -0.256 1.00 0.00 C +ATOM 208 O ASN C 2 3.300 -4.097 -1.367 1.00 0.00 O +ATOM 209 N ASN C 3 3.694 -3.908 0.813 1.00 0.00 N +ATOM 210 H ASN C 3 3.670 -4.471 1.691 1.00 0.00 H +ATOM 211 CA ASN C 3 3.991 -2.507 0.783 1.00 0.00 C +ATOM 212 HA ASN C 3 3.141 -2.118 0.237 1.00 0.00 H +ATOM 213 CB ASN C 3 3.878 -1.849 2.118 1.00 0.00 C +ATOM 214 HB2 ASN C 3 4.248 -0.855 2.149 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.736 -1.822 2.336 1.00 0.00 H +ATOM 216 CG ASN C 3 4.518 -2.698 3.217 1.00 0.00 C +ATOM 217 OD1 ASN C 3 3.839 -3.418 3.927 1.00 0.00 O +ATOM 218 ND2 ASN C 3 5.855 -2.669 3.319 1.00 0.00 N +ATOM 219 HD21 ASN C 3 6.324 -3.304 3.972 1.00 0.00 H +ATOM 220 HD22 ASN C 3 6.324 -1.967 2.707 1.00 0.00 H +ATOM 221 C ASN C 3 5.282 -2.218 0.040 1.00 0.00 C +ATOM 222 O ASN C 3 6.212 -1.718 0.694 1.00 0.00 O +ATOM 223 N ASN C 4 5.317 -2.393 -1.296 1.00 0.00 N +ATOM 224 H ASN C 4 4.819 -3.080 -1.735 1.00 0.00 H +ATOM 225 CA ASN C 4 5.781 -1.264 -2.186 1.00 0.00 C +ATOM 226 HA ASN C 4 6.843 -1.092 -1.924 1.00 0.00 H +ATOM 227 CB ASN C 4 5.686 -1.670 -3.640 1.00 0.00 C +ATOM 228 HB2 ASN C 4 6.369 -1.058 -4.208 1.00 0.00 H +ATOM 229 HB3 ASN C 4 6.054 -2.689 -3.891 1.00 0.00 H +ATOM 230 CG ASN C 4 4.366 -1.297 -4.234 1.00 0.00 C +ATOM 231 OD1 ASN C 4 3.315 -1.990 -4.037 1.00 0.00 O +ATOM 232 ND2 ASN C 4 4.383 -0.255 -5.005 1.00 0.00 N +ATOM 233 HD21 ASN C 4 3.574 -0.057 -5.505 1.00 0.00 H +ATOM 234 HD22 ASN C 4 5.251 0.195 -5.180 1.00 0.00 H +ATOM 235 C ASN C 4 5.017 0.037 -1.796 1.00 0.00 C +ATOM 236 O ASN C 4 3.838 -0.083 -1.394 1.00 0.00 O +ATOM 237 N ASN C 5 5.779 1.127 -1.655 1.00 0.00 N +ATOM 238 H ASN C 5 6.699 1.193 -2.058 1.00 0.00 H +ATOM 239 CA ASN C 5 5.257 2.417 -1.293 1.00 0.00 C +ATOM 240 HA ASN C 5 4.341 2.200 -0.812 1.00 0.00 H +ATOM 241 CB ASN C 5 6.125 2.967 -0.142 1.00 0.00 C +ATOM 242 HB2 ASN C 5 6.225 2.074 0.561 1.00 0.00 H +ATOM 243 HB3 ASN C 5 7.137 3.236 -0.506 1.00 0.00 H +ATOM 244 CG ASN C 5 5.404 4.114 0.595 1.00 0.00 C +ATOM 245 OD1 ASN C 5 4.193 4.077 0.757 1.00 0.00 O +ATOM 246 ND2 ASN C 5 6.038 5.176 1.083 1.00 0.00 N +ATOM 247 HD21 ASN C 5 5.547 5.848 1.610 1.00 0.00 H +ATOM 248 HD22 ASN C 5 7.038 5.139 0.944 1.00 0.00 H +ATOM 249 C ASN C 5 5.073 3.486 -2.402 1.00 0.00 C +ATOM 250 O ASN C 5 5.969 4.195 -2.849 1.00 0.00 O +ATOM 251 OXT ASN C 5 3.880 3.680 -2.726 1.00 0.00 O TER 252 ASN C 5 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -2.764 -3.438 9.952 1.00 0.00 N -ATOM 2 H ALA A 1 -2.088 -3.234 10.638 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.986 -4.428 9.897 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.569 -2.898 10.309 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.274 -2.936 8.689 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.227 -3.156 8.658 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.012 -3.451 7.460 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.029 -3.087 7.461 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -2.557 -2.924 6.567 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.863 -4.512 7.360 1.00 0.00 H -ATOM 11 C ALA A 1 -2.441 -1.389 8.847 1.00 0.00 C -ATOM 12 O ALA A 1 -3.248 -0.913 9.639 1.00 0.00 O -ATOM 13 N ALA A 2 -1.605 -0.657 8.022 1.00 0.00 N -ATOM 14 H ALA A 2 -0.838 -1.206 7.454 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.020 0.710 7.590 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.307 1.155 8.527 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.875 1.576 6.922 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.714 1.103 5.911 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.295 2.538 6.823 1.00 0.00 H -ATOM 20 HB3 ALA A 2 0.073 1.641 7.482 1.00 0.00 H -ATOM 21 C ALA A 2 -3.301 0.591 6.747 1.00 0.00 C -ATOM 22 O ALA A 2 -3.498 -0.436 6.046 1.00 0.00 O -ATOM 23 N ALA A 3 -4.203 1.565 6.714 1.00 0.00 N -ATOM 24 H ALA A 3 -4.035 2.383 7.301 1.00 0.00 H -ATOM 25 CA ALA A 3 -5.527 1.552 6.149 1.00 0.00 C -ATOM 26 HA ALA A 3 -6.188 0.943 6.794 1.00 0.00 H -ATOM 27 CB ALA A 3 -5.879 3.063 6.430 1.00 0.00 C -ATOM 28 HB1 ALA A 3 -5.453 3.716 5.666 1.00 0.00 H -ATOM 29 HB2 ALA A 3 -6.984 3.209 6.475 1.00 0.00 H -ATOM 30 HB3 ALA A 3 -5.508 3.345 7.421 1.00 0.00 H -ATOM 31 C ALA A 3 -5.768 1.208 4.648 1.00 0.00 C -ATOM 32 O ALA A 3 -6.873 1.464 4.154 1.00 0.00 O -ATOM 33 N ALA A 4 -4.793 0.680 3.956 1.00 0.00 N -ATOM 34 H ALA A 4 -3.976 0.373 4.524 1.00 0.00 H -ATOM 35 CA ALA A 4 -4.832 0.281 2.560 1.00 0.00 C -ATOM 36 HA ALA A 4 -3.817 -0.067 2.357 1.00 0.00 H -ATOM 37 CB ALA A 4 -5.742 -0.936 2.405 1.00 0.00 C -ATOM 38 HB1 ALA A 4 -6.706 -0.639 2.825 1.00 0.00 H -ATOM 39 HB2 ALA A 4 -5.824 -1.230 1.318 1.00 0.00 H -ATOM 40 HB3 ALA A 4 -5.389 -1.827 2.920 1.00 0.00 H -ATOM 41 C ALA A 4 -5.127 1.490 1.633 1.00 0.00 C -ATOM 42 O ALA A 4 -6.162 1.496 1.006 1.00 0.00 O -ATOM 43 N ALA A 5 -4.409 2.648 1.702 1.00 0.00 N -ATOM 44 H ALA A 5 -4.851 3.494 1.290 1.00 0.00 H -ATOM 45 CA ALA A 5 -2.907 2.806 1.800 1.00 0.00 C -ATOM 46 HA ALA A 5 -2.679 3.758 1.295 1.00 0.00 H -ATOM 47 CB ALA A 5 -2.419 2.943 3.184 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.514 2.041 3.698 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -1.370 3.188 3.049 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.973 3.773 3.622 1.00 0.00 H -ATOM 51 C ALA A 5 -2.222 1.649 0.983 1.00 0.00 C -ATOM 52 O ALA A 5 -1.691 0.700 1.619 1.00 0.00 O -ATOM 53 OXT ALA A 5 -2.288 1.657 -0.268 1.00 0.00 O +ATOM 1 N ALA A 1 -9.763 -0.436 -5.654 1.00 0.00 N +ATOM 2 H ALA A 1 -10.184 -0.083 -4.782 1.00 0.00 H +ATOM 3 H2 ALA A 1 -10.347 -0.748 -6.461 1.00 0.00 H +ATOM 4 H3 ALA A 1 -9.190 0.363 -5.868 1.00 0.00 H +ATOM 5 CA ALA A 1 -8.940 -1.604 -5.325 1.00 0.00 C +ATOM 6 HA ALA A 1 -9.470 -2.497 -5.318 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.828 -1.777 -6.293 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -7.236 -0.876 -6.276 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -7.218 -2.628 -5.952 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -8.139 -1.976 -7.299 1.00 0.00 H +ATOM 11 C ALA A 1 -8.296 -1.357 -3.942 1.00 0.00 C +ATOM 12 O ALA A 1 -8.132 -0.230 -3.655 1.00 0.00 O +ATOM 13 N ALA A 2 -7.824 -2.351 -3.135 1.00 0.00 N +ATOM 14 H ALA A 2 -8.029 -3.292 -3.496 1.00 0.00 H +ATOM 15 CA ALA A 2 -7.283 -2.265 -1.787 1.00 0.00 C +ATOM 16 HA ALA A 2 -7.806 -1.422 -1.333 1.00 0.00 H +ATOM 17 CB ALA A 2 -7.600 -3.666 -1.098 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.457 -3.505 -0.070 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -8.669 -4.008 -1.225 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.868 -4.371 -1.540 1.00 0.00 H +ATOM 21 C ALA A 2 -5.799 -1.866 -1.722 1.00 0.00 C +ATOM 22 O ALA A 2 -5.017 -2.383 -0.963 1.00 0.00 O +ATOM 23 N ALA A 3 -5.404 -0.944 -2.593 1.00 0.00 N +ATOM 24 H ALA A 3 -6.106 -0.314 -2.991 1.00 0.00 H +ATOM 25 CA ALA A 3 -3.967 -0.442 -2.601 1.00 0.00 C +ATOM 26 HA ALA A 3 -3.390 -1.318 -2.669 1.00 0.00 H +ATOM 27 CB ALA A 3 -3.794 0.575 -3.803 1.00 0.00 C +ATOM 28 HB1 ALA A 3 -3.996 1.598 -3.538 1.00 0.00 H +ATOM 29 HB2 ALA A 3 -2.742 0.598 -4.160 1.00 0.00 H +ATOM 30 HB3 ALA A 3 -4.400 0.255 -4.675 1.00 0.00 H +ATOM 31 C ALA A 3 -3.525 0.241 -1.329 1.00 0.00 C +ATOM 32 O ALA A 3 -2.506 -0.054 -0.775 1.00 0.00 O +ATOM 33 N ALA A 4 -4.368 1.138 -0.801 1.00 0.00 N +ATOM 34 H ALA A 4 -5.172 1.411 -1.308 1.00 0.00 H +ATOM 35 CA ALA A 4 -4.042 2.090 0.226 1.00 0.00 C +ATOM 36 HA ALA A 4 -2.922 2.261 0.321 1.00 0.00 H +ATOM 37 CB ALA A 4 -4.670 3.436 -0.111 1.00 0.00 C +ATOM 38 HB1 ALA A 4 -5.792 3.381 0.098 1.00 0.00 H +ATOM 39 HB2 ALA A 4 -4.225 4.264 0.435 1.00 0.00 H +ATOM 40 HB3 ALA A 4 -4.657 3.664 -1.213 1.00 0.00 H +ATOM 41 C ALA A 4 -4.443 1.557 1.602 1.00 0.00 C +ATOM 42 O ALA A 4 -4.551 2.335 2.576 1.00 0.00 O +ATOM 43 N ALA A 5 -4.870 0.251 1.646 1.00 0.00 N +ATOM 44 H ALA A 5 -4.788 -0.219 0.751 1.00 0.00 H +ATOM 45 CA ALA A 5 -5.145 -0.482 2.852 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.636 0.172 3.513 1.00 0.00 H +ATOM 47 CB ALA A 5 -6.103 -1.569 2.499 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -6.534 -1.963 3.341 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -6.894 -1.109 1.936 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -5.725 -2.289 1.825 1.00 0.00 H +ATOM 51 C ALA A 5 -3.961 -0.971 3.746 1.00 0.00 C +ATOM 52 O ALA A 5 -3.981 -2.057 4.314 1.00 0.00 O +ATOM 53 OXT ALA A 5 -2.884 -0.308 3.774 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ARG B 1 -1.842 -1.080 -0.471 1.00 0.00 N -ATOM 56 H ARG B 1 -1.100 -1.762 -0.497 1.00 0.00 H -ATOM 57 H2 ARG B 1 -1.853 -0.692 0.488 1.00 0.00 H -ATOM 58 H3 ARG B 1 -1.470 -0.371 -1.128 1.00 0.00 H -ATOM 59 CA ARG B 1 -3.083 -1.820 -0.857 1.00 0.00 C -ATOM 60 HA ARG B 1 -3.365 -2.517 -0.041 1.00 0.00 H -ATOM 61 CB ARG B 1 -4.281 -0.857 -1.027 1.00 0.00 C -ATOM 62 HB2 ARG B 1 -4.413 -0.318 -0.096 1.00 0.00 H -ATOM 63 HB3 ARG B 1 -4.047 -0.116 -1.761 1.00 0.00 H -ATOM 64 CG ARG B 1 -5.640 -1.566 -1.509 1.00 0.00 C -ATOM 65 HG2 ARG B 1 -5.494 -2.148 -2.377 1.00 0.00 H -ATOM 66 HG3 ARG B 1 -6.063 -2.302 -0.815 1.00 0.00 H -ATOM 67 CD ARG B 1 -6.751 -0.513 -1.805 1.00 0.00 C -ATOM 68 HD2 ARG B 1 -6.650 0.442 -1.287 1.00 0.00 H -ATOM 69 HD3 ARG B 1 -6.756 -0.169 -2.859 1.00 0.00 H -ATOM 70 NE ARG B 1 -8.038 -1.024 -1.436 1.00 0.00 N -ATOM 71 HE ARG B 1 -8.386 -1.743 -2.074 1.00 0.00 H -ATOM 72 CZ ARG B 1 -8.711 -0.896 -0.325 1.00 0.00 C -ATOM 73 NH1 ARG B 1 -8.405 -0.067 0.621 1.00 0.00 N -ATOM 74 HH11 ARG B 1 -7.585 0.503 0.439 1.00 0.00 H -ATOM 75 HH12 ARG B 1 -9.077 0.073 1.364 1.00 0.00 H -ATOM 76 NH2 ARG B 1 -9.795 -1.577 -0.153 1.00 0.00 N -ATOM 77 HH21 ARG B 1 -10.057 -2.286 -0.791 1.00 0.00 H -ATOM 78 HH22 ARG B 1 -10.312 -1.418 0.700 1.00 0.00 H -ATOM 79 C ARG B 1 -2.776 -2.575 -2.168 1.00 0.00 C -ATOM 80 O ARG B 1 -2.834 -3.818 -2.098 1.00 0.00 O -ATOM 81 N ARG B 2 -2.287 -1.871 -3.189 1.00 0.00 N -ATOM 82 H ARG B 2 -2.167 -0.887 -3.125 1.00 0.00 H -ATOM 83 CA ARG B 2 -1.602 -2.556 -4.307 1.00 0.00 C -ATOM 84 HA ARG B 2 -1.112 -3.448 -3.841 1.00 0.00 H -ATOM 85 CB ARG B 2 -2.587 -2.899 -5.450 1.00 0.00 C -ATOM 86 HB2 ARG B 2 -3.092 -1.948 -5.590 1.00 0.00 H -ATOM 87 HB3 ARG B 2 -2.076 -3.073 -6.369 1.00 0.00 H -ATOM 88 CG ARG B 2 -3.561 -4.100 -5.223 1.00 0.00 C -ATOM 89 HG2 ARG B 2 -4.224 -3.915 -4.343 1.00 0.00 H -ATOM 90 HG3 ARG B 2 -4.134 -4.285 -6.100 1.00 0.00 H -ATOM 91 CD ARG B 2 -2.807 -5.433 -4.855 1.00 0.00 C -ATOM 92 HD2 ARG B 2 -2.062 -5.257 -4.041 1.00 0.00 H -ATOM 93 HD3 ARG B 2 -3.501 -6.145 -4.533 1.00 0.00 H -ATOM 94 NE ARG B 2 -2.082 -5.973 -6.020 1.00 0.00 N -ATOM 95 HE ARG B 2 -2.602 -6.606 -6.609 1.00 0.00 H -ATOM 96 CZ ARG B 2 -0.834 -5.630 -6.483 1.00 0.00 C -ATOM 97 NH1 ARG B 2 0.012 -4.825 -5.907 1.00 0.00 N -ATOM 98 HH11 ARG B 2 -0.107 -4.764 -4.909 1.00 0.00 H -ATOM 99 HH12 ARG B 2 0.882 -4.527 -6.287 1.00 0.00 H -ATOM 100 NH2 ARG B 2 -0.355 -6.192 -7.521 1.00 0.00 N -ATOM 101 HH21 ARG B 2 -0.882 -6.805 -8.056 1.00 0.00 H -ATOM 102 HH22 ARG B 2 0.486 -5.904 -7.928 1.00 0.00 H -ATOM 103 C ARG B 2 -0.522 -1.685 -4.895 1.00 0.00 C -ATOM 104 O ARG B 2 0.605 -2.043 -5.065 1.00 0.00 O -ATOM 105 N ARG B 3 -0.886 -0.397 -4.995 1.00 0.00 N -ATOM 106 H ARG B 3 -1.819 -0.215 -4.887 1.00 0.00 H -ATOM 107 CA ARG B 3 0.030 0.702 -4.697 1.00 0.00 C -ATOM 108 HA ARG B 3 0.781 0.703 -5.487 1.00 0.00 H -ATOM 109 CB ARG B 3 -0.822 1.899 -4.736 1.00 0.00 C -ATOM 110 HB2 ARG B 3 -1.211 1.889 -5.772 1.00 0.00 H -ATOM 111 HB3 ARG B 3 -1.777 1.788 -4.227 1.00 0.00 H -ATOM 112 CG ARG B 3 -0.234 3.309 -4.505 1.00 0.00 C -ATOM 113 HG2 ARG B 3 0.708 3.245 -5.021 1.00 0.00 H -ATOM 114 HG3 ARG B 3 -0.835 4.057 -4.942 1.00 0.00 H -ATOM 115 CD ARG B 3 0.049 3.603 -3.045 1.00 0.00 C -ATOM 116 HD2 ARG B 3 0.693 2.839 -2.580 1.00 0.00 H -ATOM 117 HD3 ARG B 3 0.709 4.498 -3.037 1.00 0.00 H -ATOM 118 NE ARG B 3 -1.127 3.625 -2.193 1.00 0.00 N -ATOM 119 HE ARG B 3 -1.380 2.838 -1.584 1.00 0.00 H -ATOM 120 CZ ARG B 3 -2.075 4.548 -2.042 1.00 0.00 C -ATOM 121 NH1 ARG B 3 -2.066 5.710 -2.737 1.00 0.00 N -ATOM 122 HH11 ARG B 3 -1.294 6.004 -3.319 1.00 0.00 H -ATOM 123 HH12 ARG B 3 -2.884 6.329 -2.708 1.00 0.00 H -ATOM 124 NH2 ARG B 3 -3.138 4.215 -1.353 1.00 0.00 N -ATOM 125 HH21 ARG B 3 -3.260 3.305 -0.979 1.00 0.00 H -ATOM 126 HH22 ARG B 3 -3.776 4.872 -1.090 1.00 0.00 H -ATOM 127 C ARG B 3 0.479 0.487 -3.205 1.00 0.00 C -ATOM 128 O ARG B 3 -0.398 0.251 -2.382 1.00 0.00 O -ATOM 129 N ARG B 4 1.800 0.509 -2.882 1.00 0.00 N -ATOM 130 H ARG B 4 1.981 0.779 -1.890 1.00 0.00 H -ATOM 131 CA ARG B 4 3.048 0.716 -3.662 1.00 0.00 C -ATOM 132 HA ARG B 4 3.813 0.841 -2.836 1.00 0.00 H -ATOM 133 CB ARG B 4 3.349 -0.641 -4.492 1.00 0.00 C -ATOM 134 HB2 ARG B 4 3.269 -1.503 -3.936 1.00 0.00 H -ATOM 135 HB3 ARG B 4 2.644 -0.707 -5.305 1.00 0.00 H -ATOM 136 CG ARG B 4 4.724 -0.541 -5.164 1.00 0.00 C -ATOM 137 HG2 ARG B 4 4.874 -1.492 -5.633 1.00 0.00 H -ATOM 138 HG3 ARG B 4 4.630 0.165 -5.976 1.00 0.00 H -ATOM 139 CD ARG B 4 6.023 -0.332 -4.271 1.00 0.00 C -ATOM 140 HD2 ARG B 4 5.817 -0.519 -3.220 1.00 0.00 H -ATOM 141 HD3 ARG B 4 6.800 -1.043 -4.619 1.00 0.00 H -ATOM 142 NE ARG B 4 6.402 1.065 -4.480 1.00 0.00 N -ATOM 143 HE ARG B 4 6.088 1.776 -3.753 1.00 0.00 H -ATOM 144 CZ ARG B 4 7.196 1.535 -5.507 1.00 0.00 C -ATOM 145 NH1 ARG B 4 7.568 0.639 -6.344 1.00 0.00 N -ATOM 146 HH11 ARG B 4 7.264 -0.306 -6.315 1.00 0.00 H -ATOM 147 HH12 ARG B 4 8.088 0.996 -7.114 1.00 0.00 H -ATOM 148 NH2 ARG B 4 7.558 2.755 -5.605 1.00 0.00 N -ATOM 149 HH21 ARG B 4 8.201 3.029 -6.312 1.00 0.00 H -ATOM 150 HH22 ARG B 4 7.210 3.345 -4.871 1.00 0.00 H -ATOM 151 C ARG B 4 2.973 1.984 -4.494 1.00 0.00 C -ATOM 152 O ARG B 4 2.806 2.014 -5.663 1.00 0.00 O -ATOM 153 N ARG B 5 3.199 3.100 -3.823 1.00 0.00 N -ATOM 154 H ARG B 5 3.440 2.904 -2.814 1.00 0.00 H -ATOM 155 CA ARG B 5 3.866 4.369 -4.275 1.00 0.00 C -ATOM 156 HA ARG B 5 3.908 4.353 -5.373 1.00 0.00 H -ATOM 157 CB ARG B 5 3.181 5.731 -3.754 1.00 0.00 C -ATOM 158 HB2 ARG B 5 3.565 6.623 -4.253 1.00 0.00 H -ATOM 159 HB3 ARG B 5 2.136 5.673 -4.015 1.00 0.00 H -ATOM 160 CG ARG B 5 3.089 6.051 -2.247 1.00 0.00 C -ATOM 161 HG2 ARG B 5 2.321 6.810 -2.107 1.00 0.00 H -ATOM 162 HG3 ARG B 5 2.823 5.161 -1.604 1.00 0.00 H -ATOM 163 CD ARG B 5 4.341 6.697 -1.710 1.00 0.00 C -ATOM 164 HD2 ARG B 5 4.740 7.426 -2.396 1.00 0.00 H -ATOM 165 HD3 ARG B 5 4.104 7.146 -0.742 1.00 0.00 H -ATOM 166 NE ARG B 5 5.457 5.756 -1.570 1.00 0.00 N -ATOM 167 HE ARG B 5 6.079 5.603 -2.447 1.00 0.00 H -ATOM 168 CZ ARG B 5 5.581 4.998 -0.492 1.00 0.00 C -ATOM 169 NH1 ARG B 5 5.164 5.326 0.716 1.00 0.00 N -ATOM 170 HH11 ARG B 5 4.702 6.159 0.824 1.00 0.00 H -ATOM 171 HH12 ARG B 5 5.513 4.778 1.460 1.00 0.00 H -ATOM 172 NH2 ARG B 5 6.200 3.827 -0.577 1.00 0.00 N -ATOM 173 HH21 ARG B 5 6.248 3.566 -1.552 1.00 0.00 H -ATOM 174 HH22 ARG B 5 5.918 3.020 -0.005 1.00 0.00 H -ATOM 175 C ARG B 5 5.302 4.215 -3.963 1.00 0.00 C -ATOM 176 O ARG B 5 5.662 3.301 -3.207 1.00 0.00 O -ATOM 177 OXT ARG B 5 6.126 4.969 -4.457 1.00 0.00 O +ATOM 55 N ARG B 1 -2.380 -3.327 6.074 1.00 0.00 N +ATOM 56 H ARG B 1 -3.184 -3.203 5.458 1.00 0.00 H +ATOM 57 H2 ARG B 1 -2.684 -3.213 7.068 1.00 0.00 H +ATOM 58 H3 ARG B 1 -2.055 -4.236 5.780 1.00 0.00 H +ATOM 59 CA ARG B 1 -1.309 -2.403 5.614 1.00 0.00 C +ATOM 60 HA ARG B 1 -1.760 -1.530 5.258 1.00 0.00 H +ATOM 61 CB ARG B 1 -0.275 -2.003 6.630 1.00 0.00 C +ATOM 62 HB2 ARG B 1 -0.881 -1.744 7.472 1.00 0.00 H +ATOM 63 HB3 ARG B 1 0.445 -2.800 6.862 1.00 0.00 H +ATOM 64 CG ARG B 1 0.431 -0.748 6.208 1.00 0.00 C +ATOM 65 HG2 ARG B 1 1.359 -0.775 6.758 1.00 0.00 H +ATOM 66 HG3 ARG B 1 0.686 -0.794 5.210 1.00 0.00 H +ATOM 67 CD ARG B 1 -0.240 0.580 6.578 1.00 0.00 C +ATOM 68 HD2 ARG B 1 -0.396 0.502 7.663 1.00 0.00 H +ATOM 69 HD3 ARG B 1 0.479 1.376 6.383 1.00 0.00 H +ATOM 70 NE ARG B 1 -1.538 0.860 5.921 1.00 0.00 N +ATOM 71 HE ARG B 1 -1.853 0.303 5.101 1.00 0.00 H +ATOM 72 CZ ARG B 1 -2.343 1.844 6.190 1.00 0.00 C +ATOM 73 NH1 ARG B 1 -2.221 2.531 7.275 1.00 0.00 N +ATOM 74 HH11 ARG B 1 -1.548 2.239 7.982 1.00 0.00 H +ATOM 75 HH12 ARG B 1 -2.822 3.336 7.478 1.00 0.00 H +ATOM 76 NH2 ARG B 1 -3.466 2.006 5.515 1.00 0.00 N +ATOM 77 HH21 ARG B 1 -3.680 1.381 4.757 1.00 0.00 H +ATOM 78 HH22 ARG B 1 -4.183 2.623 5.821 1.00 0.00 H +ATOM 79 C ARG B 1 -0.720 -2.921 4.331 1.00 0.00 C +ATOM 80 O ARG B 1 0.363 -3.508 4.342 1.00 0.00 O +ATOM 81 N ARG B 2 -1.338 -2.545 3.242 1.00 0.00 N +ATOM 82 H ARG B 2 -2.228 -2.008 3.404 1.00 0.00 H +ATOM 83 CA ARG B 2 -0.696 -2.689 1.886 1.00 0.00 C +ATOM 84 HA ARG B 2 0.234 -3.221 2.037 1.00 0.00 H +ATOM 85 CB ARG B 2 -1.715 -3.556 0.994 1.00 0.00 C +ATOM 86 HB2 ARG B 2 -1.893 -4.470 1.473 1.00 0.00 H +ATOM 87 HB3 ARG B 2 -2.684 -3.016 0.926 1.00 0.00 H +ATOM 88 CG ARG B 2 -1.064 -3.854 -0.327 1.00 0.00 C +ATOM 89 HG2 ARG B 2 0.039 -3.793 -0.226 1.00 0.00 H +ATOM 90 HG3 ARG B 2 -1.333 -4.878 -0.623 1.00 0.00 H +ATOM 91 CD ARG B 2 -1.425 -2.936 -1.544 1.00 0.00 C +ATOM 92 HD2 ARG B 2 -2.448 -3.161 -1.647 1.00 0.00 H +ATOM 93 HD3 ARG B 2 -1.259 -1.877 -1.273 1.00 0.00 H +ATOM 94 NE ARG B 2 -0.797 -3.320 -2.796 1.00 0.00 N +ATOM 95 HE ARG B 2 -1.177 -4.135 -3.217 1.00 0.00 H +ATOM 96 CZ ARG B 2 0.486 -3.176 -3.097 1.00 0.00 C +ATOM 97 NH1 ARG B 2 1.318 -2.487 -2.372 1.00 0.00 N +ATOM 98 HH11 ARG B 2 1.024 -1.982 -1.512 1.00 0.00 H +ATOM 99 HH12 ARG B 2 2.306 -2.603 -2.626 1.00 0.00 H +ATOM 100 NH2 ARG B 2 1.041 -3.698 -4.094 1.00 0.00 N +ATOM 101 HH21 ARG B 2 0.466 -4.254 -4.708 1.00 0.00 H +ATOM 102 HH22 ARG B 2 2.005 -3.468 -4.282 1.00 0.00 H +ATOM 103 C ARG B 2 -0.266 -1.298 1.330 1.00 0.00 C +ATOM 104 O ARG B 2 0.596 -1.350 0.469 1.00 0.00 O +ATOM 105 N ARG B 3 -0.776 -0.166 1.857 1.00 0.00 N +ATOM 106 H ARG B 3 -1.496 -0.332 2.511 1.00 0.00 H +ATOM 107 CA ARG B 3 -0.332 1.224 1.533 1.00 0.00 C +ATOM 108 HA ARG B 3 -0.831 1.520 0.577 1.00 0.00 H +ATOM 109 CB ARG B 3 -0.864 2.130 2.641 1.00 0.00 C +ATOM 110 HB2 ARG B 3 -1.902 1.871 2.677 1.00 0.00 H +ATOM 111 HB3 ARG B 3 -0.278 1.991 3.570 1.00 0.00 H +ATOM 112 CG ARG B 3 -0.767 3.589 2.322 1.00 0.00 C +ATOM 113 HG2 ARG B 3 0.303 3.736 2.283 1.00 0.00 H +ATOM 114 HG3 ARG B 3 -1.305 3.808 1.361 1.00 0.00 H +ATOM 115 CD ARG B 3 -1.383 4.668 3.208 1.00 0.00 C +ATOM 116 HD2 ARG B 3 -1.108 4.387 4.268 1.00 0.00 H +ATOM 117 HD3 ARG B 3 -1.080 5.697 2.860 1.00 0.00 H +ATOM 118 NE ARG B 3 -2.875 4.556 3.148 1.00 0.00 N +ATOM 119 HE ARG B 3 -3.289 3.682 3.402 1.00 0.00 H +ATOM 120 CZ ARG B 3 -3.663 5.511 2.708 1.00 0.00 C +ATOM 121 NH1 ARG B 3 -3.141 6.698 2.404 1.00 0.00 N +ATOM 122 HH11 ARG B 3 -2.174 6.709 2.203 1.00 0.00 H +ATOM 123 HH12 ARG B 3 -3.664 7.307 1.883 1.00 0.00 H +ATOM 124 NH2 ARG B 3 -5.006 5.451 2.698 1.00 0.00 N +ATOM 125 HH21 ARG B 3 -5.485 4.618 2.852 1.00 0.00 H +ATOM 126 HH22 ARG B 3 -5.408 6.382 2.650 1.00 0.00 H +ATOM 127 C ARG B 3 1.211 1.227 1.329 1.00 0.00 C +ATOM 128 O ARG B 3 1.849 0.732 2.243 1.00 0.00 O +ATOM 129 N ARG B 4 1.817 1.668 0.209 1.00 0.00 N +ATOM 130 H ARG B 4 2.795 1.462 0.137 1.00 0.00 H +ATOM 131 CA ARG B 4 1.354 2.253 -1.081 1.00 0.00 C +ATOM 132 HA ARG B 4 2.214 2.546 -1.628 1.00 0.00 H +ATOM 133 CB ARG B 4 0.661 1.148 -1.953 1.00 0.00 C +ATOM 134 HB2 ARG B 4 1.429 0.379 -2.187 1.00 0.00 H +ATOM 135 HB3 ARG B 4 -0.147 0.648 -1.380 1.00 0.00 H +ATOM 136 CG ARG B 4 0.048 1.504 -3.298 1.00 0.00 C +ATOM 137 HG2 ARG B 4 -0.213 0.568 -3.715 1.00 0.00 H +ATOM 138 HG3 ARG B 4 -0.900 2.024 -3.075 1.00 0.00 H +ATOM 139 CD ARG B 4 0.890 2.351 -4.262 1.00 0.00 C +ATOM 140 HD2 ARG B 4 1.880 2.496 -3.887 1.00 0.00 H +ATOM 141 HD3 ARG B 4 0.903 1.809 -5.268 1.00 0.00 H +ATOM 142 NE ARG B 4 0.217 3.693 -4.486 1.00 0.00 N +ATOM 143 HE ARG B 4 -0.573 3.612 -5.041 1.00 0.00 H +ATOM 144 CZ ARG B 4 0.512 4.887 -4.016 1.00 0.00 C +ATOM 145 NH1 ARG B 4 1.610 5.197 -3.431 1.00 0.00 N +ATOM 146 HH11 ARG B 4 2.453 4.608 -3.332 1.00 0.00 H +ATOM 147 HH12 ARG B 4 1.609 6.164 -3.160 1.00 0.00 H +ATOM 148 NH2 ARG B 4 -0.271 5.900 -4.042 1.00 0.00 N +ATOM 149 HH21 ARG B 4 -1.165 5.755 -4.362 1.00 0.00 H +ATOM 150 HH22 ARG B 4 -0.283 6.499 -3.178 1.00 0.00 H +ATOM 151 C ARG B 4 0.669 3.643 -0.860 1.00 0.00 C +ATOM 152 O ARG B 4 -0.516 3.784 -1.091 1.00 0.00 O +ATOM 153 N ARG B 5 1.381 4.514 -0.173 1.00 0.00 N +ATOM 154 H ARG B 5 2.363 4.243 -0.120 1.00 0.00 H +ATOM 155 CA ARG B 5 1.049 5.856 0.314 1.00 0.00 C +ATOM 156 HA ARG B 5 0.889 5.737 1.401 1.00 0.00 H +ATOM 157 CB ARG B 5 2.225 6.864 0.179 1.00 0.00 C +ATOM 158 HB2 ARG B 5 1.801 7.889 0.158 1.00 0.00 H +ATOM 159 HB3 ARG B 5 2.816 6.725 1.048 1.00 0.00 H +ATOM 160 CG ARG B 5 3.009 6.752 -1.137 1.00 0.00 C +ATOM 161 HG2 ARG B 5 3.359 5.732 -1.266 1.00 0.00 H +ATOM 162 HG3 ARG B 5 2.313 7.018 -1.958 1.00 0.00 H +ATOM 163 CD ARG B 5 4.241 7.627 -1.238 1.00 0.00 C +ATOM 164 HD2 ARG B 5 3.860 8.573 -1.466 1.00 0.00 H +ATOM 165 HD3 ARG B 5 4.756 7.564 -0.239 1.00 0.00 H +ATOM 166 NE ARG B 5 5.235 7.099 -2.185 1.00 0.00 N +ATOM 167 HE ARG B 5 5.746 6.208 -1.918 1.00 0.00 H +ATOM 168 CZ ARG B 5 5.318 7.231 -3.516 1.00 0.00 C +ATOM 169 NH1 ARG B 5 4.586 8.133 -4.075 1.00 0.00 N +ATOM 170 HH11 ARG B 5 4.123 8.806 -3.420 1.00 0.00 H +ATOM 171 HH12 ARG B 5 4.559 8.200 -5.047 1.00 0.00 H +ATOM 172 NH2 ARG B 5 5.965 6.413 -4.154 1.00 0.00 N +ATOM 173 HH21 ARG B 5 6.249 5.561 -3.638 1.00 0.00 H +ATOM 174 HH22 ARG B 5 5.960 6.417 -5.129 1.00 0.00 H +ATOM 175 C ARG B 5 -0.235 6.467 -0.210 1.00 0.00 C +ATOM 176 O ARG B 5 -0.236 6.721 -1.439 1.00 0.00 O +ATOM 177 OXT ARG B 5 -1.135 6.574 0.602 1.00 0.00 O TER 178 ARG B 5 -ATOM 179 N ASN C 1 3.911 -8.112 1.765 1.00 0.00 N -ATOM 180 H ASN C 1 3.954 -8.476 0.844 1.00 0.00 H -ATOM 181 H2 ASN C 1 4.262 -8.826 2.371 1.00 0.00 H -ATOM 182 H3 ASN C 1 4.639 -7.403 1.667 1.00 0.00 H -ATOM 183 CA ASN C 1 2.570 -7.615 2.150 1.00 0.00 C -ATOM 184 HA ASN C 1 1.776 -8.327 1.967 1.00 0.00 H -ATOM 185 CB ASN C 1 2.482 -7.246 3.615 1.00 0.00 C -ATOM 186 HB2 ASN C 1 2.613 -8.212 4.118 1.00 0.00 H -ATOM 187 HB3 ASN C 1 3.248 -6.505 3.940 1.00 0.00 H -ATOM 188 CG ASN C 1 1.185 -6.682 4.148 1.00 0.00 C -ATOM 189 OD1 ASN C 1 0.123 -6.913 3.581 1.00 0.00 O -ATOM 190 ND2 ASN C 1 1.131 -6.000 5.266 1.00 0.00 N -ATOM 191 HD21 ASN C 1 0.290 -5.465 5.411 1.00 0.00 H -ATOM 192 HD22 ASN C 1 1.990 -5.785 5.777 1.00 0.00 H -ATOM 193 C ASN C 1 2.314 -6.433 1.255 1.00 0.00 C -ATOM 194 O ASN C 1 3.171 -6.023 0.456 1.00 0.00 O -ATOM 195 N ASN C 2 1.083 -5.809 1.232 1.00 0.00 N -ATOM 196 H ASN C 2 0.441 -6.066 1.945 1.00 0.00 H -ATOM 197 CA ASN C 2 0.684 -4.546 0.586 1.00 0.00 C -ATOM 198 HA ASN C 2 1.543 -3.920 0.436 1.00 0.00 H -ATOM 199 CB ASN C 2 0.062 -4.769 -0.801 1.00 0.00 C -ATOM 200 HB2 ASN C 2 -0.288 -5.776 -0.841 1.00 0.00 H -ATOM 201 HB3 ASN C 2 -0.671 -4.020 -1.098 1.00 0.00 H -ATOM 202 CG ASN C 2 1.086 -4.743 -1.938 1.00 0.00 C -ATOM 203 OD1 ASN C 2 0.729 -4.670 -3.103 1.00 0.00 O -ATOM 204 ND2 ASN C 2 2.416 -4.808 -1.774 1.00 0.00 N -ATOM 205 HD21 ASN C 2 2.967 -4.842 -2.567 1.00 0.00 H -ATOM 206 HD22 ASN C 2 2.802 -4.979 -0.859 1.00 0.00 H -ATOM 207 C ASN C 2 -0.288 -3.822 1.572 1.00 0.00 C -ATOM 208 O ASN C 2 -1.512 -3.768 1.306 1.00 0.00 O -ATOM 209 N ASN C 3 0.118 -3.367 2.753 1.00 0.00 N -ATOM 210 H ASN C 3 -0.645 -3.275 3.484 1.00 0.00 H -ATOM 211 CA ASN C 3 1.366 -2.569 3.109 1.00 0.00 C -ATOM 212 HA ASN C 3 1.176 -1.560 2.911 1.00 0.00 H -ATOM 213 CB ASN C 3 1.590 -2.457 4.638 1.00 0.00 C -ATOM 214 HB2 ASN C 3 2.035 -3.312 5.185 1.00 0.00 H -ATOM 215 HB3 ASN C 3 2.186 -1.540 4.860 1.00 0.00 H -ATOM 216 CG ASN C 3 0.262 -2.101 5.480 1.00 0.00 C -ATOM 217 OD1 ASN C 3 -0.030 -2.726 6.498 1.00 0.00 O -ATOM 218 ND2 ASN C 3 -0.668 -1.349 4.966 1.00 0.00 N -ATOM 219 HD21 ASN C 3 -1.575 -1.337 5.453 1.00 0.00 H -ATOM 220 HD22 ASN C 3 -0.449 -0.597 4.320 1.00 0.00 H -ATOM 221 C ASN C 3 2.581 -3.098 2.375 1.00 0.00 C -ATOM 222 O ASN C 3 3.172 -4.142 2.781 1.00 0.00 O -ATOM 223 N ASN C 4 3.176 -2.447 1.427 1.00 0.00 N -ATOM 224 H ASN C 4 3.962 -2.891 0.992 1.00 0.00 H -ATOM 225 CA ASN C 4 2.975 -1.174 0.844 1.00 0.00 C -ATOM 226 HA ASN C 4 3.554 -0.473 1.474 1.00 0.00 H -ATOM 227 CB ASN C 4 3.611 -1.210 -0.532 1.00 0.00 C -ATOM 228 HB2 ASN C 4 3.086 -1.846 -1.269 1.00 0.00 H -ATOM 229 HB3 ASN C 4 3.364 -0.250 -0.924 1.00 0.00 H -ATOM 230 CG ASN C 4 5.043 -1.284 -0.609 1.00 0.00 C -ATOM 231 OD1 ASN C 4 5.572 -2.302 -0.832 1.00 0.00 O -ATOM 232 ND2 ASN C 4 5.753 -0.180 -0.410 1.00 0.00 N -ATOM 233 HD21 ASN C 4 6.772 -0.261 -0.360 1.00 0.00 H -ATOM 234 HD22 ASN C 4 5.151 0.650 -0.198 1.00 0.00 H -ATOM 235 C ASN C 4 1.485 -0.677 0.723 1.00 0.00 C -ATOM 236 O ASN C 4 0.714 -1.470 0.221 1.00 0.00 O -ATOM 237 N ASN C 5 1.174 0.637 1.020 1.00 0.00 N -ATOM 238 H ASN C 5 0.161 0.858 0.900 1.00 0.00 H -ATOM 239 CA ASN C 5 2.021 1.845 1.277 1.00 0.00 C -ATOM 240 HA ASN C 5 1.461 2.806 1.209 1.00 0.00 H -ATOM 241 CB ASN C 5 2.603 1.846 2.706 1.00 0.00 C -ATOM 242 HB2 ASN C 5 3.322 1.030 2.842 1.00 0.00 H -ATOM 243 HB3 ASN C 5 3.118 2.841 2.929 1.00 0.00 H -ATOM 244 CG ASN C 5 1.481 1.716 3.675 1.00 0.00 C -ATOM 245 OD1 ASN C 5 0.799 0.680 3.801 1.00 0.00 O -ATOM 246 ND2 ASN C 5 1.330 2.696 4.519 1.00 0.00 N -ATOM 247 HD21 ASN C 5 0.657 2.602 5.199 1.00 0.00 H -ATOM 248 HD22 ASN C 5 1.993 3.490 4.617 1.00 0.00 H -ATOM 249 C ASN C 5 3.025 2.090 0.126 1.00 0.00 C -ATOM 250 O ASN C 5 4.274 1.965 0.318 1.00 0.00 O -ATOM 251 OXT ASN C 5 2.563 2.316 -1.022 1.00 0.00 O +ATOM 179 N ASN C 1 2.280 -5.293 4.882 1.00 0.00 N +ATOM 180 H ASN C 1 1.908 -4.418 4.531 1.00 0.00 H +ATOM 181 H2 ASN C 1 3.311 -5.206 4.877 1.00 0.00 H +ATOM 182 H3 ASN C 1 1.959 -5.390 5.850 1.00 0.00 H +ATOM 183 CA ASN C 1 1.895 -6.408 3.946 1.00 0.00 C +ATOM 184 HA ASN C 1 2.200 -7.334 4.393 1.00 0.00 H +ATOM 185 CB ASN C 1 0.395 -6.560 3.676 1.00 0.00 C +ATOM 186 HB2 ASN C 1 -0.010 -5.648 3.145 1.00 0.00 H +ATOM 187 HB3 ASN C 1 0.234 -7.269 2.903 1.00 0.00 H +ATOM 188 CG ASN C 1 -0.535 -6.789 4.809 1.00 0.00 C +ATOM 189 OD1 ASN C 1 -0.745 -5.918 5.648 1.00 0.00 O +ATOM 190 ND2 ASN C 1 -1.302 -7.854 4.903 1.00 0.00 N +ATOM 191 HD21 ASN C 1 -1.969 -7.915 5.688 1.00 0.00 H +ATOM 192 HD22 ASN C 1 -1.300 -8.582 4.265 1.00 0.00 H +ATOM 193 C ASN C 1 2.740 -6.252 2.725 1.00 0.00 C +ATOM 194 O ASN C 1 3.930 -6.184 2.850 1.00 0.00 O +ATOM 195 N ASN C 2 2.128 -6.030 1.559 1.00 0.00 N +ATOM 196 H ASN C 2 1.071 -5.989 1.539 1.00 0.00 H +ATOM 197 CA ASN C 2 2.804 -6.016 0.230 1.00 0.00 C +ATOM 198 HA ASN C 2 3.704 -6.701 0.190 1.00 0.00 H +ATOM 199 CB ASN C 2 1.855 -6.502 -0.930 1.00 0.00 C +ATOM 200 HB2 ASN C 2 1.235 -5.616 -1.246 1.00 0.00 H +ATOM 201 HB3 ASN C 2 2.428 -6.963 -1.739 1.00 0.00 H +ATOM 202 CG ASN C 2 0.783 -7.557 -0.638 1.00 0.00 C +ATOM 203 OD1 ASN C 2 0.007 -7.240 0.277 1.00 0.00 O +ATOM 204 ND2 ASN C 2 0.626 -8.637 -1.388 1.00 0.00 N +ATOM 205 HD21 ASN C 2 -0.215 -9.119 -1.196 1.00 0.00 H +ATOM 206 HD22 ASN C 2 1.316 -8.977 -2.014 1.00 0.00 H +ATOM 207 C ASN C 2 3.399 -4.617 -0.143 1.00 0.00 C +ATOM 208 O ASN C 2 3.441 -4.207 -1.334 1.00 0.00 O +ATOM 209 N ASN C 3 3.715 -3.862 0.894 1.00 0.00 N +ATOM 210 H ASN C 3 3.711 -4.245 1.863 1.00 0.00 H +ATOM 211 CA ASN C 3 3.980 -2.489 0.806 1.00 0.00 C +ATOM 212 HA ASN C 3 3.263 -1.960 0.259 1.00 0.00 H +ATOM 213 CB ASN C 3 3.856 -1.907 2.230 1.00 0.00 C +ATOM 214 HB2 ASN C 3 4.360 -0.943 2.238 1.00 0.00 H +ATOM 215 HB3 ASN C 3 2.702 -1.777 2.495 1.00 0.00 H +ATOM 216 CG ASN C 3 4.512 -2.710 3.312 1.00 0.00 C +ATOM 217 OD1 ASN C 3 3.901 -3.358 4.182 1.00 0.00 O +ATOM 218 ND2 ASN C 3 5.771 -2.637 3.425 1.00 0.00 N +ATOM 219 HD21 ASN C 3 6.204 -3.115 4.191 1.00 0.00 H +ATOM 220 HD22 ASN C 3 6.367 -2.216 2.760 1.00 0.00 H +ATOM 221 C ASN C 3 5.326 -2.201 0.070 1.00 0.00 C +ATOM 222 O ASN C 3 6.264 -1.814 0.782 1.00 0.00 O +ATOM 223 N ASN C 4 5.398 -2.279 -1.288 1.00 0.00 N +ATOM 224 H ASN C 4 4.719 -2.808 -1.710 1.00 0.00 H +ATOM 225 CA ASN C 4 5.942 -1.134 -1.979 1.00 0.00 C +ATOM 226 HA ASN C 4 6.961 -0.892 -1.681 1.00 0.00 H +ATOM 227 CB ASN C 4 5.886 -1.505 -3.484 1.00 0.00 C +ATOM 228 HB2 ASN C 4 6.597 -0.906 -3.977 1.00 0.00 H +ATOM 229 HB3 ASN C 4 6.198 -2.545 -3.609 1.00 0.00 H +ATOM 230 CG ASN C 4 4.498 -1.374 -4.044 1.00 0.00 C +ATOM 231 OD1 ASN C 4 3.670 -2.268 -3.850 1.00 0.00 O +ATOM 232 ND2 ASN C 4 3.964 -0.408 -4.649 1.00 0.00 N +ATOM 233 HD21 ASN C 4 3.014 -0.450 -4.835 1.00 0.00 H +ATOM 234 HD22 ASN C 4 4.524 0.322 -4.958 1.00 0.00 H +ATOM 235 C ASN C 4 5.110 0.155 -1.770 1.00 0.00 C +ATOM 236 O ASN C 4 3.884 0.072 -1.610 1.00 0.00 O +ATOM 237 N ASN C 5 5.765 1.315 -1.777 1.00 0.00 N +ATOM 238 H ASN C 5 6.729 1.414 -2.099 1.00 0.00 H +ATOM 239 CA ASN C 5 5.140 2.535 -1.185 1.00 0.00 C +ATOM 240 HA ASN C 5 4.207 2.212 -0.849 1.00 0.00 H +ATOM 241 CB ASN C 5 5.968 3.036 0.053 1.00 0.00 C +ATOM 242 HB2 ASN C 5 6.189 2.199 0.748 1.00 0.00 H +ATOM 243 HB3 ASN C 5 6.955 3.417 -0.331 1.00 0.00 H +ATOM 244 CG ASN C 5 5.365 4.229 0.754 1.00 0.00 C +ATOM 245 OD1 ASN C 5 4.155 4.243 0.916 1.00 0.00 O +ATOM 246 ND2 ASN C 5 6.064 5.270 1.082 1.00 0.00 N +ATOM 247 HD21 ASN C 5 5.546 5.863 1.689 1.00 0.00 H +ATOM 248 HD22 ASN C 5 6.974 5.430 0.837 1.00 0.00 H +ATOM 249 C ASN C 5 4.996 3.630 -2.247 1.00 0.00 C +ATOM 250 O ASN C 5 5.971 4.392 -2.504 1.00 0.00 O +ATOM 251 OXT ASN C 5 3.869 3.789 -2.716 1.00 0.00 O TER 252 ASN C 5 ENDMDL END diff --git a/amber/test/cases/protein.02/test.json b/amber/test/cases/protein.02/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.02/test.json +++ b/amber/test/cases/protein.02/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.02/test.pdb b/amber/test/cases/protein.02/test.pdb index fc806ea9..67a844d6 100644 --- a/amber/test/cases/protein.02/test.pdb +++ b/amber/test/cases/protein.02/test.pdb @@ -1,1172 +1,1172 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ASP A 1 -6.625 -4.562 2.008 1.00 0.00 N -ATOM 2 H ASP A 1 -6.151 -5.076 2.655 1.00 0.00 H -ATOM 3 H2 ASP A 1 -6.658 -3.547 2.233 1.00 0.00 H -ATOM 4 H3 ASP A 1 -6.060 -4.562 1.187 1.00 0.00 H -ATOM 5 CA ASP A 1 -8.055 -4.896 2.015 1.00 0.00 C -ATOM 6 HA ASP A 1 -8.164 -5.877 1.586 1.00 0.00 H -ATOM 7 CB ASP A 1 -8.633 -4.949 3.501 1.00 0.00 C -ATOM 8 HB2 ASP A 1 -8.489 -3.990 3.937 1.00 0.00 H -ATOM 9 HB3 ASP A 1 -9.632 -5.147 3.610 1.00 0.00 H -ATOM 10 CG ASP A 1 -8.161 -6.160 4.254 1.00 0.00 C -ATOM 11 OD1 ASP A 1 -8.346 -6.235 5.524 1.00 0.00 O -ATOM 12 OD2 ASP A 1 -7.508 -7.041 3.594 1.00 0.00 O -ATOM 13 C ASP A 1 -8.760 -3.819 1.064 1.00 0.00 C -ATOM 14 O ASP A 1 -9.320 -4.137 0.023 1.00 0.00 O -ATOM 15 N ASP A 2 -8.998 -2.669 1.539 1.00 0.00 N -ATOM 16 H ASP A 2 -8.322 -2.323 2.356 1.00 0.00 H -ATOM 17 CA ASP A 2 -9.699 -1.583 0.802 1.00 0.00 C -ATOM 18 HA ASP A 2 -10.502 -1.888 0.082 1.00 0.00 H -ATOM 19 CB ASP A 2 -10.473 -0.677 1.751 1.00 0.00 C -ATOM 20 HB2 ASP A 2 -10.093 -0.840 2.722 1.00 0.00 H -ATOM 21 HB3 ASP A 2 -10.341 0.347 1.517 1.00 0.00 H -ATOM 22 CG ASP A 2 -11.998 -0.931 1.840 1.00 0.00 C -ATOM 23 OD1 ASP A 2 -12.470 -1.913 1.213 1.00 0.00 O -ATOM 24 OD2 ASP A 2 -12.684 -0.199 2.564 1.00 0.00 O -ATOM 25 C ASP A 2 -8.693 -0.792 -0.110 1.00 0.00 C -ATOM 26 O ASP A 2 -9.011 -0.052 -0.917 1.00 0.00 O -ATOM 27 N ASP A 3 -7.392 -0.945 0.330 1.00 0.00 N -ATOM 28 H ASP A 3 -7.426 -1.563 1.028 1.00 0.00 H -ATOM 29 CA ASP A 3 -6.186 -0.031 0.081 1.00 0.00 C -ATOM 30 HA ASP A 3 -6.436 1.015 -0.197 1.00 0.00 H -ATOM 31 CB ASP A 3 -5.284 -0.177 1.318 1.00 0.00 C -ATOM 32 HB2 ASP A 3 -4.406 -0.848 1.185 1.00 0.00 H -ATOM 33 HB3 ASP A 3 -4.819 0.753 1.511 1.00 0.00 H -ATOM 34 CG ASP A 3 -5.905 -0.679 2.597 1.00 0.00 C -ATOM 35 OD1 ASP A 3 -5.833 -0.103 3.658 1.00 0.00 O -ATOM 36 OD2 ASP A 3 -6.321 -1.852 2.713 1.00 0.00 O -ATOM 37 C ASP A 3 -5.443 -0.541 -1.203 1.00 0.00 C -ATOM 38 O ASP A 3 -4.606 0.183 -1.766 1.00 0.00 O -ATOM 39 N ASP A 4 -5.808 -1.627 -1.811 1.00 0.00 N -ATOM 40 H ASP A 4 -6.822 -2.000 -1.855 1.00 0.00 H -ATOM 41 CA ASP A 4 -5.022 -2.554 -2.766 1.00 0.00 C -ATOM 42 HA ASP A 4 -3.929 -2.365 -2.357 1.00 0.00 H -ATOM 43 CB ASP A 4 -5.139 -4.043 -2.589 1.00 0.00 C -ATOM 44 HB2 ASP A 4 -6.182 -4.198 -2.840 1.00 0.00 H -ATOM 45 HB3 ASP A 4 -4.406 -4.541 -3.011 1.00 0.00 H -ATOM 46 CG ASP A 4 -4.994 -4.469 -1.029 1.00 0.00 C -ATOM 47 OD1 ASP A 4 -4.569 -3.744 -0.176 1.00 0.00 O -ATOM 48 OD2 ASP A 4 -5.413 -5.676 -0.687 1.00 0.00 O -ATOM 49 C ASP A 4 -4.881 -1.976 -4.227 1.00 0.00 C -ATOM 50 O ASP A 4 -5.130 -2.821 -5.168 1.00 0.00 O -ATOM 51 N ASP A 5 -4.452 -0.781 -4.328 1.00 0.00 N -ATOM 52 H ASP A 5 -4.520 -0.132 -3.551 1.00 0.00 H -ATOM 53 CA ASP A 5 -3.690 -0.292 -5.556 1.00 0.00 C -ATOM 54 HA ASP A 5 -3.792 -1.103 -6.296 1.00 0.00 H -ATOM 55 CB ASP A 5 -4.343 0.959 -6.274 1.00 0.00 C -ATOM 56 HB2 ASP A 5 -5.258 0.876 -5.764 1.00 0.00 H -ATOM 57 HB3 ASP A 5 -3.878 1.863 -5.863 1.00 0.00 H -ATOM 58 CG ASP A 5 -4.650 1.018 -7.721 1.00 0.00 C -ATOM 59 OD1 ASP A 5 -4.280 0.033 -8.423 1.00 0.00 O -ATOM 60 OD2 ASP A 5 -5.359 2.005 -8.107 1.00 0.00 O -ATOM 61 C ASP A 5 -2.171 -0.198 -5.270 1.00 0.00 C -ATOM 62 O ASP A 5 -1.527 -1.285 -4.862 1.00 0.00 O -ATOM 63 OXT ASP A 5 -1.613 0.907 -5.219 1.00 0.00 O +ATOM 1 N ASP A 1 -8.043 -2.444 3.182 1.00 0.00 N +ATOM 2 H ASP A 1 -8.729 -2.348 3.910 1.00 0.00 H +ATOM 3 H2 ASP A 1 -8.544 -2.108 2.358 1.00 0.00 H +ATOM 4 H3 ASP A 1 -7.179 -1.917 3.404 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.723 -3.860 2.969 1.00 0.00 C +ATOM 6 HA ASP A 1 -7.015 -4.116 3.803 1.00 0.00 H +ATOM 7 CB ASP A 1 -9.011 -4.735 3.121 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -9.806 -4.364 2.517 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.859 -5.755 2.782 1.00 0.00 H +ATOM 10 CG ASP A 1 -9.694 -4.757 4.495 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -9.737 -3.638 5.050 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -10.248 -5.821 4.864 1.00 0.00 O +ATOM 13 C ASP A 1 -7.056 -4.166 1.651 1.00 0.00 C +ATOM 14 O ASP A 1 -6.117 -4.990 1.611 1.00 0.00 O +ATOM 15 N ASP A 2 -7.480 -3.518 0.534 1.00 0.00 N +ATOM 16 H ASP A 2 -8.340 -2.974 0.551 1.00 0.00 H +ATOM 17 CA ASP A 2 -6.915 -3.563 -0.835 1.00 0.00 C +ATOM 18 HA ASP A 2 -5.873 -3.726 -0.818 1.00 0.00 H +ATOM 19 CB ASP A 2 -7.550 -4.745 -1.561 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -7.118 -4.896 -2.547 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -7.209 -5.689 -1.198 1.00 0.00 H +ATOM 22 CG ASP A 2 -9.096 -4.855 -1.591 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -9.876 -4.246 -0.836 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -9.425 -5.781 -2.406 1.00 0.00 O +ATOM 25 C ASP A 2 -7.216 -2.221 -1.548 1.00 0.00 C +ATOM 26 O ASP A 2 -8.123 -2.113 -2.408 1.00 0.00 O +ATOM 27 N ASP A 3 -6.514 -1.191 -1.099 1.00 0.00 N +ATOM 28 H ASP A 3 -5.628 -1.313 -0.609 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.906 0.229 -1.259 1.00 0.00 C +ATOM 30 HA ASP A 3 -7.219 0.321 -2.263 1.00 0.00 H +ATOM 31 CB ASP A 3 -8.000 0.597 -0.235 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -7.979 1.691 -0.039 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -8.992 0.512 -0.731 1.00 0.00 H +ATOM 34 CG ASP A 3 -7.978 -0.180 1.104 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -6.861 -0.285 1.681 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -9.074 -0.715 1.508 1.00 0.00 O +ATOM 37 C ASP A 3 -5.734 1.219 -1.106 1.00 0.00 C +ATOM 38 O ASP A 3 -4.700 0.990 -0.488 1.00 0.00 O +ATOM 39 N ASP A 4 -5.927 2.320 -1.750 1.00 0.00 N +ATOM 40 H ASP A 4 -6.861 2.478 -2.230 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.052 3.486 -1.986 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.056 3.066 -2.178 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.316 4.202 -3.376 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -4.620 5.056 -3.446 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -5.137 3.480 -4.181 1.00 0.00 H +ATOM 46 CG ASP A 4 -6.728 4.686 -3.735 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -6.803 5.600 -4.614 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -7.707 3.987 -3.393 1.00 0.00 O +ATOM 49 C ASP A 4 -4.839 4.582 -0.849 1.00 0.00 C +ATOM 50 O ASP A 4 -4.596 5.792 -0.994 1.00 0.00 O +ATOM 51 N ASP A 5 -4.951 4.080 0.334 1.00 0.00 N +ATOM 52 H ASP A 5 -5.286 3.174 0.374 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.415 4.581 1.609 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.573 5.244 1.462 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.577 5.338 2.250 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -5.847 6.116 1.574 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -6.408 4.684 2.335 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.210 6.017 3.606 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.052 6.021 4.047 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -6.113 6.719 4.154 1.00 0.00 O +ATOM 61 C ASP A 5 -3.882 3.441 2.489 1.00 0.00 C +ATOM 62 O ASP A 5 -2.685 3.128 2.396 1.00 0.00 O +ATOM 63 OXT ASP A 5 -4.783 2.760 3.093 1.00 0.00 O TER 64 ASP A 5 -ATOM 65 N GLN B 1 0.124 0.654 -2.869 1.00 0.00 N -ATOM 66 H GLN B 1 -0.279 0.281 -3.785 1.00 0.00 H -ATOM 67 H2 GLN B 1 0.868 0.166 -2.349 1.00 0.00 H -ATOM 68 H3 GLN B 1 0.526 1.525 -3.230 1.00 0.00 H -ATOM 69 CA GLN B 1 -0.930 1.031 -1.926 1.00 0.00 C -ATOM 70 HA GLN B 1 -0.687 1.361 -0.912 1.00 0.00 H -ATOM 71 CB GLN B 1 -1.897 2.223 -2.462 1.00 0.00 C -ATOM 72 HB2 GLN B 1 -1.389 2.923 -3.180 1.00 0.00 H -ATOM 73 HB3 GLN B 1 -2.669 1.643 -3.022 1.00 0.00 H -ATOM 74 CG GLN B 1 -2.588 2.981 -1.405 1.00 0.00 C -ATOM 75 HG2 GLN B 1 -2.985 2.188 -0.671 1.00 0.00 H -ATOM 76 HG3 GLN B 1 -1.940 3.629 -0.790 1.00 0.00 H -ATOM 77 CD GLN B 1 -3.650 3.709 -2.071 1.00 0.00 C -ATOM 78 OE1 GLN B 1 -3.546 4.899 -2.415 1.00 0.00 O -ATOM 79 NE2 GLN B 1 -4.771 3.022 -2.242 1.00 0.00 N -ATOM 80 HE21 GLN B 1 -5.456 3.553 -2.579 1.00 0.00 H -ATOM 81 HE22 GLN B 1 -4.733 1.931 -2.006 1.00 0.00 H -ATOM 82 C GLN B 1 -1.625 -0.143 -1.295 1.00 0.00 C -ATOM 83 O GLN B 1 -1.927 -0.083 -0.110 1.00 0.00 O -ATOM 84 N GLN B 2 -1.730 -1.186 -2.057 1.00 0.00 N -ATOM 85 H GLN B 2 -1.760 -0.955 -3.061 1.00 0.00 H -ATOM 86 CA GLN B 2 -1.423 -2.546 -1.536 1.00 0.00 C -ATOM 87 HA GLN B 2 -2.294 -2.876 -1.001 1.00 0.00 H -ATOM 88 CB GLN B 2 -1.158 -3.438 -2.716 1.00 0.00 C -ATOM 89 HB2 GLN B 2 -1.711 -3.156 -3.650 1.00 0.00 H -ATOM 90 HB3 GLN B 2 -0.216 -3.298 -2.924 1.00 0.00 H -ATOM 91 CG GLN B 2 -1.227 -4.916 -2.542 1.00 0.00 C -ATOM 92 HG2 GLN B 2 -0.448 -5.329 -1.797 1.00 0.00 H -ATOM 93 HG3 GLN B 2 -2.190 -5.197 -2.271 1.00 0.00 H -ATOM 94 CD GLN B 2 -0.854 -5.586 -3.801 1.00 0.00 C -ATOM 95 OE1 GLN B 2 -0.512 -6.712 -3.923 1.00 0.00 O -ATOM 96 NE2 GLN B 2 -0.936 -4.914 -4.985 1.00 0.00 N -ATOM 97 HE21 GLN B 2 -0.591 -5.332 -5.710 1.00 0.00 H -ATOM 98 HE22 GLN B 2 -1.220 -3.874 -4.840 1.00 0.00 H -ATOM 99 C GLN B 2 -0.140 -2.482 -0.641 1.00 0.00 C -ATOM 100 O GLN B 2 0.615 -1.577 -0.716 1.00 0.00 O -ATOM 101 N GLN B 3 0.142 -3.613 0.084 1.00 0.00 N -ATOM 102 H GLN B 3 -0.589 -4.311 0.056 1.00 0.00 H -ATOM 103 CA GLN B 3 1.519 -3.987 0.649 1.00 0.00 C -ATOM 104 HA GLN B 3 1.838 -3.076 1.244 1.00 0.00 H -ATOM 105 CB GLN B 3 1.268 -5.082 1.643 1.00 0.00 C -ATOM 106 HB2 GLN B 3 0.567 -4.683 2.373 1.00 0.00 H -ATOM 107 HB3 GLN B 3 0.771 -5.892 1.152 1.00 0.00 H -ATOM 108 CG GLN B 3 2.449 -5.807 2.314 1.00 0.00 C -ATOM 109 HG2 GLN B 3 2.825 -6.571 1.511 1.00 0.00 H -ATOM 110 HG3 GLN B 3 3.184 -5.035 2.437 1.00 0.00 H -ATOM 111 CD GLN B 3 2.072 -6.484 3.596 1.00 0.00 C -ATOM 112 OE1 GLN B 3 2.179 -7.755 3.615 1.00 0.00 O -ATOM 113 NE2 GLN B 3 1.823 -5.801 4.618 1.00 0.00 N -ATOM 114 HE21 GLN B 3 1.988 -6.240 5.457 1.00 0.00 H -ATOM 115 HE22 GLN B 3 2.007 -4.798 4.652 1.00 0.00 H -ATOM 116 C GLN B 3 2.397 -4.379 -0.578 1.00 0.00 C -ATOM 117 O GLN B 3 3.004 -5.424 -0.688 1.00 0.00 O -ATOM 118 N GLN B 4 2.503 -3.505 -1.647 1.00 0.00 N -ATOM 119 H GLN B 4 2.154 -2.615 -1.279 1.00 0.00 H -ATOM 120 CA GLN B 4 3.211 -3.587 -2.940 1.00 0.00 C -ATOM 121 HA GLN B 4 4.329 -3.763 -2.693 1.00 0.00 H -ATOM 122 CB GLN B 4 2.641 -4.668 -3.876 1.00 0.00 C -ATOM 123 HB2 GLN B 4 3.192 -5.599 -3.616 1.00 0.00 H -ATOM 124 HB3 GLN B 4 1.593 -4.711 -3.819 1.00 0.00 H -ATOM 125 CG GLN B 4 3.062 -4.414 -5.460 1.00 0.00 C -ATOM 126 HG2 GLN B 4 3.658 -3.542 -5.597 1.00 0.00 H -ATOM 127 HG3 GLN B 4 3.647 -5.228 -5.862 1.00 0.00 H -ATOM 128 CD GLN B 4 1.762 -4.092 -6.281 1.00 0.00 C -ATOM 129 OE1 GLN B 4 1.312 -5.012 -6.945 1.00 0.00 O -ATOM 130 NE2 GLN B 4 1.153 -3.006 -6.078 1.00 0.00 N -ATOM 131 HE21 GLN B 4 0.245 -3.056 -6.062 1.00 0.00 H -ATOM 132 HE22 GLN B 4 1.410 -2.320 -5.323 1.00 0.00 H -ATOM 133 C GLN B 4 3.189 -2.166 -3.549 1.00 0.00 C -ATOM 134 O GLN B 4 2.098 -1.506 -3.525 1.00 0.00 O -ATOM 135 N GLN B 5 4.214 -1.721 -4.142 1.00 0.00 N -ATOM 136 H GLN B 5 4.889 -2.475 -4.228 1.00 0.00 H -ATOM 137 CA GLN B 5 4.359 -0.542 -5.107 1.00 0.00 C -ATOM 138 HA GLN B 5 3.348 -0.251 -5.101 1.00 0.00 H -ATOM 139 CB GLN B 5 5.013 0.652 -4.490 1.00 0.00 C -ATOM 140 HB2 GLN B 5 6.109 0.538 -4.507 1.00 0.00 H -ATOM 141 HB3 GLN B 5 4.822 1.648 -4.960 1.00 0.00 H -ATOM 142 CG GLN B 5 4.727 0.799 -2.869 1.00 0.00 C -ATOM 143 HG2 GLN B 5 4.637 -0.227 -2.392 1.00 0.00 H -ATOM 144 HG3 GLN B 5 5.448 1.449 -2.524 1.00 0.00 H -ATOM 145 CD GLN B 5 3.270 1.235 -2.577 1.00 0.00 C -ATOM 146 OE1 GLN B 5 2.552 1.950 -3.234 1.00 0.00 O -ATOM 147 NE2 GLN B 5 2.769 0.766 -1.433 1.00 0.00 N -ATOM 148 HE21 GLN B 5 2.133 1.522 -1.110 1.00 0.00 H -ATOM 149 HE22 GLN B 5 3.276 0.167 -0.777 1.00 0.00 H -ATOM 150 C GLN B 5 5.000 -0.825 -6.497 1.00 0.00 C -ATOM 151 O GLN B 5 5.766 -1.834 -6.531 1.00 0.00 O -ATOM 152 OXT GLN B 5 4.723 -0.102 -7.506 1.00 0.00 O +ATOM 65 N GLN B 1 -4.209 0.367 2.154 1.00 0.00 N +ATOM 66 H GLN B 1 -3.903 1.282 2.396 1.00 0.00 H +ATOM 67 H2 GLN B 1 -5.186 0.453 2.357 1.00 0.00 H +ATOM 68 H3 GLN B 1 -4.181 0.195 1.152 1.00 0.00 H +ATOM 69 CA GLN B 1 -3.563 -0.704 3.014 1.00 0.00 C +ATOM 70 HA GLN B 1 -2.570 -0.941 2.672 1.00 0.00 H +ATOM 71 CB GLN B 1 -3.434 -0.049 4.349 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -4.216 0.615 4.603 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -3.481 -0.755 5.164 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.084 0.580 4.484 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -1.390 -0.154 4.858 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.593 0.932 3.527 1.00 0.00 H +ATOM 77 CD GLN B 1 -1.987 1.731 5.573 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -1.889 1.493 6.773 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -1.964 2.976 5.192 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -2.242 3.642 5.842 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -2.173 3.102 4.205 1.00 0.00 H +ATOM 82 C GLN B 1 -4.367 -1.992 2.860 1.00 0.00 C +ATOM 83 O GLN B 1 -5.248 -2.228 3.710 1.00 0.00 O +ATOM 84 N GLN B 2 -4.175 -2.844 1.843 1.00 0.00 N +ATOM 85 H GLN B 2 -4.767 -3.687 1.845 1.00 0.00 H +ATOM 86 CA GLN B 2 -2.963 -2.902 1.020 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.123 -2.799 1.673 1.00 0.00 H +ATOM 88 CB GLN B 2 -2.646 -4.291 0.496 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.970 -4.998 1.239 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -3.296 -4.461 -0.322 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.185 -4.406 0.081 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -0.971 -3.649 -0.746 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -0.569 -4.117 0.960 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.789 -5.790 -0.418 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.533 -6.738 -0.354 1.00 0.00 O +ATOM 96 NE2 GLN B 2 0.415 -6.020 -0.895 1.00 0.00 N +ATOM 97 HE21 GLN B 2 0.655 -6.969 -1.333 1.00 0.00 H +ATOM 98 HE22 GLN B 2 1.082 -5.239 -0.985 1.00 0.00 H +ATOM 99 C GLN B 2 -2.878 -1.824 -0.116 1.00 0.00 C +ATOM 100 O GLN B 2 -3.659 -1.930 -1.061 1.00 0.00 O +ATOM 101 N GLN B 3 -2.069 -0.804 0.088 1.00 0.00 N +ATOM 102 H GLN B 3 -1.475 -0.875 0.936 1.00 0.00 H +ATOM 103 CA GLN B 3 -1.691 0.218 -0.903 1.00 0.00 C +ATOM 104 HA GLN B 3 -2.561 0.794 -1.222 1.00 0.00 H +ATOM 105 CB GLN B 3 -0.828 1.106 -0.063 1.00 0.00 C +ATOM 106 HB2 GLN B 3 -1.246 1.267 0.996 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.161 0.604 0.046 1.00 0.00 H +ATOM 108 CG GLN B 3 -0.691 2.431 -0.820 1.00 0.00 C +ATOM 109 HG2 GLN B 3 -0.186 2.278 -1.761 1.00 0.00 H +ATOM 110 HG3 GLN B 3 -1.708 2.774 -0.961 1.00 0.00 H +ATOM 111 CD GLN B 3 0.073 3.512 -0.080 1.00 0.00 C +ATOM 112 OE1 GLN B 3 1.149 3.898 -0.535 1.00 0.00 O +ATOM 113 NE2 GLN B 3 -0.408 4.049 0.995 1.00 0.00 N +ATOM 114 HE21 GLN B 3 0.237 4.525 1.663 1.00 0.00 H +ATOM 115 HE22 GLN B 3 -1.327 3.741 1.361 1.00 0.00 H +ATOM 116 C GLN B 3 -1.024 -0.484 -2.084 1.00 0.00 C +ATOM 117 O GLN B 3 -0.296 -1.443 -1.955 1.00 0.00 O +ATOM 118 N GLN B 4 -1.269 -0.052 -3.301 1.00 0.00 N +ATOM 119 H GLN B 4 -1.878 0.741 -3.403 1.00 0.00 H +ATOM 120 CA GLN B 4 -0.858 -0.679 -4.517 1.00 0.00 C +ATOM 121 HA GLN B 4 0.104 -1.176 -4.343 1.00 0.00 H +ATOM 122 CB GLN B 4 -1.871 -1.749 -5.083 1.00 0.00 C +ATOM 123 HB2 GLN B 4 -2.378 -2.190 -4.257 1.00 0.00 H +ATOM 124 HB3 GLN B 4 -2.663 -1.269 -5.652 1.00 0.00 H +ATOM 125 CG GLN B 4 -1.254 -2.915 -5.928 1.00 0.00 C +ATOM 126 HG2 GLN B 4 -2.036 -3.417 -6.446 1.00 0.00 H +ATOM 127 HG3 GLN B 4 -0.678 -2.463 -6.698 1.00 0.00 H +ATOM 128 CD GLN B 4 -0.468 -4.024 -5.194 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.326 -5.141 -5.771 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.033 -3.833 -3.985 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.613 -4.564 -3.581 1.00 0.00 H +ATOM 132 HE22 GLN B 4 -0.135 -2.974 -3.517 1.00 0.00 H +ATOM 133 C GLN B 4 -0.491 0.379 -5.571 1.00 0.00 C +ATOM 134 O GLN B 4 -1.291 1.280 -5.826 1.00 0.00 O +ATOM 135 N GLN B 5 0.656 0.193 -6.255 1.00 0.00 N +ATOM 136 H GLN B 5 1.211 -0.682 -6.207 1.00 0.00 H +ATOM 137 CA GLN B 5 1.167 1.157 -7.144 1.00 0.00 C +ATOM 138 HA GLN B 5 0.344 1.555 -7.707 1.00 0.00 H +ATOM 139 CB GLN B 5 1.780 2.350 -6.310 1.00 0.00 C +ATOM 140 HB2 GLN B 5 2.208 3.100 -6.979 1.00 0.00 H +ATOM 141 HB3 GLN B 5 0.958 2.808 -5.777 1.00 0.00 H +ATOM 142 CG GLN B 5 2.806 2.052 -5.199 1.00 0.00 C +ATOM 143 HG2 GLN B 5 2.594 1.058 -4.843 1.00 0.00 H +ATOM 144 HG3 GLN B 5 3.788 1.957 -5.621 1.00 0.00 H +ATOM 145 CD GLN B 5 2.738 3.015 -4.019 1.00 0.00 C +ATOM 146 OE1 GLN B 5 2.858 4.220 -4.288 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.480 2.592 -2.760 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.256 3.220 -2.027 1.00 0.00 H +ATOM 149 HE22 GLN B 5 2.433 1.648 -2.516 1.00 0.00 H +ATOM 150 C GLN B 5 2.130 0.521 -8.213 1.00 0.00 C +ATOM 151 O GLN B 5 2.617 -0.606 -8.000 1.00 0.00 O +ATOM 152 OXT GLN B 5 2.363 1.176 -9.277 1.00 0.00 O TER 153 GLN B 5 -ATOM 154 N GLU C 1 0.385 0.051 1.540 1.00 0.00 N -ATOM 155 H GLU C 1 -0.455 -0.199 0.997 1.00 0.00 H -ATOM 156 H2 GLU C 1 1.091 -0.394 1.356 1.00 0.00 H -ATOM 157 H3 GLU C 1 0.525 0.854 1.311 1.00 0.00 H -ATOM 158 CA GLU C 1 0.259 -0.112 2.999 1.00 0.00 C -ATOM 159 HA GLU C 1 -0.388 0.664 3.290 1.00 0.00 H -ATOM 160 CB GLU C 1 -0.498 -1.515 3.410 1.00 0.00 C -ATOM 161 HB2 GLU C 1 -1.543 -1.183 3.407 1.00 0.00 H -ATOM 162 HB3 GLU C 1 -0.162 -2.490 2.854 1.00 0.00 H -ATOM 163 CG GLU C 1 -0.386 -1.971 4.823 1.00 0.00 C -ATOM 164 HG2 GLU C 1 -0.274 -0.993 5.458 1.00 0.00 H -ATOM 165 HG3 GLU C 1 -1.347 -2.362 5.022 1.00 0.00 H -ATOM 166 CD GLU C 1 0.725 -2.860 5.208 1.00 0.00 C -ATOM 167 OE1 GLU C 1 0.618 -3.537 6.219 1.00 0.00 O -ATOM 168 OE2 GLU C 1 1.675 -3.046 4.359 1.00 0.00 O -ATOM 169 C GLU C 1 1.510 0.171 3.702 1.00 0.00 C -ATOM 170 O GLU C 1 1.471 0.577 4.953 1.00 0.00 O -ATOM 171 N GLU C 2 2.664 0.112 3.094 1.00 0.00 N -ATOM 172 H GLU C 2 2.409 -0.044 2.104 1.00 0.00 H -ATOM 173 CA GLU C 2 3.996 0.202 3.592 1.00 0.00 C -ATOM 174 HA GLU C 2 4.005 0.007 4.710 1.00 0.00 H -ATOM 175 CB GLU C 2 4.843 -1.031 3.089 1.00 0.00 C -ATOM 176 HB2 GLU C 2 5.727 -1.209 3.757 1.00 0.00 H -ATOM 177 HB3 GLU C 2 4.406 -1.978 3.210 1.00 0.00 H -ATOM 178 CG GLU C 2 5.552 -0.933 1.693 1.00 0.00 C -ATOM 179 HG2 GLU C 2 6.066 -0.048 1.399 1.00 0.00 H -ATOM 180 HG3 GLU C 2 6.390 -1.655 1.727 1.00 0.00 H -ATOM 181 CD GLU C 2 4.561 -1.386 0.610 1.00 0.00 C -ATOM 182 OE1 GLU C 2 5.089 -2.136 -0.258 1.00 0.00 O -ATOM 183 OE2 GLU C 2 3.382 -0.872 0.604 1.00 0.00 O -ATOM 184 C GLU C 2 4.612 1.545 3.290 1.00 0.00 C -ATOM 185 O GLU C 2 5.827 1.708 3.202 1.00 0.00 O -ATOM 186 N GLU C 3 3.756 2.557 3.124 1.00 0.00 N -ATOM 187 H GLU C 3 2.746 2.229 2.997 1.00 0.00 H -ATOM 188 CA GLU C 3 4.181 3.861 2.644 1.00 0.00 C -ATOM 189 HA GLU C 3 5.043 3.771 1.920 1.00 0.00 H -ATOM 190 CB GLU C 3 3.026 4.642 2.144 1.00 0.00 C -ATOM 191 HB2 GLU C 3 2.303 4.778 2.942 1.00 0.00 H -ATOM 192 HB3 GLU C 3 3.592 5.561 1.852 1.00 0.00 H -ATOM 193 CG GLU C 3 2.281 4.209 0.932 1.00 0.00 C -ATOM 194 HG2 GLU C 3 1.583 4.999 0.557 1.00 0.00 H -ATOM 195 HG3 GLU C 3 3.012 3.979 0.088 1.00 0.00 H -ATOM 196 CD GLU C 3 1.419 2.989 1.137 1.00 0.00 C -ATOM 197 OE1 GLU C 3 1.099 2.301 0.148 1.00 0.00 O -ATOM 198 OE2 GLU C 3 0.942 2.771 2.250 1.00 0.00 O -ATOM 199 C GLU C 3 4.958 4.625 3.811 1.00 0.00 C -ATOM 200 O GLU C 3 4.534 4.581 4.974 1.00 0.00 O -ATOM 201 N GLU C 4 6.012 5.400 3.482 1.00 0.00 N -ATOM 202 H GLU C 4 6.368 5.408 2.530 1.00 0.00 H -ATOM 203 CA GLU C 4 6.585 6.418 4.290 1.00 0.00 C -ATOM 204 HA GLU C 4 5.922 6.879 5.008 1.00 0.00 H -ATOM 205 CB GLU C 4 7.706 5.798 5.084 1.00 0.00 C -ATOM 206 HB2 GLU C 4 7.247 5.227 5.876 1.00 0.00 H -ATOM 207 HB3 GLU C 4 8.304 5.079 4.535 1.00 0.00 H -ATOM 208 CG GLU C 4 8.523 6.796 5.820 1.00 0.00 C -ATOM 209 HG2 GLU C 4 9.323 7.403 5.350 1.00 0.00 H -ATOM 210 HG3 GLU C 4 7.776 7.392 6.412 1.00 0.00 H -ATOM 211 CD GLU C 4 9.512 6.207 6.816 1.00 0.00 C -ATOM 212 OE1 GLU C 4 9.389 6.407 8.129 1.00 0.00 O -ATOM 213 OE2 GLU C 4 10.401 5.535 6.250 1.00 0.00 O -ATOM 214 C GLU C 4 7.101 7.596 3.370 1.00 0.00 C -ATOM 215 O GLU C 4 7.402 7.334 2.204 1.00 0.00 O -ATOM 216 N GLU C 5 7.096 8.841 3.789 1.00 0.00 N -ATOM 217 H GLU C 5 7.102 8.796 4.870 1.00 0.00 H -ATOM 218 CA GLU C 5 7.368 10.059 2.915 1.00 0.00 C -ATOM 219 HA GLU C 5 8.006 9.848 2.158 1.00 0.00 H -ATOM 220 CB GLU C 5 6.175 10.718 2.256 1.00 0.00 C -ATOM 221 HB2 GLU C 5 5.611 9.887 1.824 1.00 0.00 H -ATOM 222 HB3 GLU C 5 5.521 11.131 3.016 1.00 0.00 H -ATOM 223 CG GLU C 5 6.429 11.555 0.938 1.00 0.00 C -ATOM 224 HG2 GLU C 5 7.351 12.091 1.159 1.00 0.00 H -ATOM 225 HG3 GLU C 5 6.643 10.830 0.162 1.00 0.00 H -ATOM 226 CD GLU C 5 5.430 12.645 0.458 1.00 0.00 C -ATOM 227 OE1 GLU C 5 4.621 13.081 1.328 1.00 0.00 O -ATOM 228 OE2 GLU C 5 5.538 13.016 -0.728 1.00 0.00 O -ATOM 229 C GLU C 5 8.094 11.149 3.833 1.00 0.00 C -ATOM 230 O GLU C 5 7.754 11.282 5.001 1.00 0.00 O -ATOM 231 OXT GLU C 5 9.002 11.800 3.294 1.00 0.00 O +ATOM 154 N GLU C 1 1.789 -1.912 0.384 1.00 0.00 N +ATOM 155 H GLU C 1 0.947 -1.677 0.844 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.557 -2.540 -0.333 1.00 0.00 H +ATOM 157 H3 GLU C 1 2.164 -1.105 -0.012 1.00 0.00 H +ATOM 158 CA GLU C 1 2.741 -2.464 1.357 1.00 0.00 C +ATOM 159 HA GLU C 1 3.155 -1.621 1.929 1.00 0.00 H +ATOM 160 CB GLU C 1 2.009 -3.320 2.450 1.00 0.00 C +ATOM 161 HB2 GLU C 1 1.312 -3.982 1.958 1.00 0.00 H +ATOM 162 HB3 GLU C 1 2.708 -3.953 2.990 1.00 0.00 H +ATOM 163 CG GLU C 1 1.302 -2.436 3.457 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.335 -2.934 4.421 1.00 0.00 H +ATOM 165 HG3 GLU C 1 1.895 -1.517 3.603 1.00 0.00 H +ATOM 166 CD GLU C 1 -0.128 -2.048 3.059 1.00 0.00 C +ATOM 167 OE1 GLU C 1 -0.248 -1.400 2.011 1.00 0.00 O +ATOM 168 OE2 GLU C 1 -1.062 -2.496 3.733 1.00 0.00 O +ATOM 169 C GLU C 1 3.911 -3.179 0.646 1.00 0.00 C +ATOM 170 O GLU C 1 4.382 -4.257 1.107 1.00 0.00 O +ATOM 171 N GLU C 2 4.444 -2.434 -0.360 1.00 0.00 N +ATOM 172 H GLU C 2 3.936 -1.632 -0.643 1.00 0.00 H +ATOM 173 CA GLU C 2 5.561 -2.823 -1.153 1.00 0.00 C +ATOM 174 HA GLU C 2 6.100 -3.570 -0.529 1.00 0.00 H +ATOM 175 CB GLU C 2 5.050 -3.484 -2.490 1.00 0.00 C +ATOM 176 HB2 GLU C 2 5.779 -3.086 -3.190 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.103 -4.537 -2.210 1.00 0.00 H +ATOM 178 CG GLU C 2 3.693 -3.262 -3.137 1.00 0.00 C +ATOM 179 HG2 GLU C 2 3.445 -2.224 -3.077 1.00 0.00 H +ATOM 180 HG3 GLU C 2 3.810 -3.593 -4.196 1.00 0.00 H +ATOM 181 CD GLU C 2 2.664 -4.161 -2.549 1.00 0.00 C +ATOM 182 OE1 GLU C 2 2.380 -5.195 -3.208 1.00 0.00 O +ATOM 183 OE2 GLU C 2 2.120 -3.864 -1.487 1.00 0.00 O +ATOM 184 C GLU C 2 6.391 -1.528 -1.428 1.00 0.00 C +ATOM 185 O GLU C 2 7.534 -1.661 -1.849 1.00 0.00 O +ATOM 186 N GLU C 3 5.832 -0.266 -1.341 1.00 0.00 N +ATOM 187 H GLU C 3 4.812 -0.264 -1.331 1.00 0.00 H +ATOM 188 CA GLU C 3 6.518 0.902 -0.763 1.00 0.00 C +ATOM 189 HA GLU C 3 7.240 1.145 -1.496 1.00 0.00 H +ATOM 190 CB GLU C 3 5.561 2.110 -0.788 1.00 0.00 C +ATOM 191 HB2 GLU C 3 6.182 2.990 -0.630 1.00 0.00 H +ATOM 192 HB3 GLU C 3 5.269 2.115 -1.834 1.00 0.00 H +ATOM 193 CG GLU C 3 4.305 2.164 0.104 1.00 0.00 C +ATOM 194 HG2 GLU C 3 4.637 2.520 1.041 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.664 2.942 -0.330 1.00 0.00 H +ATOM 196 CD GLU C 3 3.439 0.872 0.169 1.00 0.00 C +ATOM 197 OE1 GLU C 3 2.898 0.459 1.226 1.00 0.00 O +ATOM 198 OE2 GLU C 3 3.222 0.233 -0.907 1.00 0.00 O +ATOM 199 C GLU C 3 7.236 0.651 0.612 1.00 0.00 C +ATOM 200 O GLU C 3 6.740 -0.053 1.513 1.00 0.00 O +ATOM 201 N GLU C 4 8.465 1.189 0.848 1.00 0.00 N +ATOM 202 H GLU C 4 8.874 1.772 0.080 1.00 0.00 H +ATOM 203 CA GLU C 4 9.284 1.068 2.019 1.00 0.00 C +ATOM 204 HA GLU C 4 8.676 1.033 2.963 1.00 0.00 H +ATOM 205 CB GLU C 4 10.121 -0.215 1.844 1.00 0.00 C +ATOM 206 HB2 GLU C 4 9.472 -1.087 1.556 1.00 0.00 H +ATOM 207 HB3 GLU C 4 10.840 -0.069 1.069 1.00 0.00 H +ATOM 208 CG GLU C 4 10.833 -0.626 3.153 1.00 0.00 C +ATOM 209 HG2 GLU C 4 11.288 0.257 3.555 1.00 0.00 H +ATOM 210 HG3 GLU C 4 10.062 -0.890 3.893 1.00 0.00 H +ATOM 211 CD GLU C 4 11.933 -1.770 3.057 1.00 0.00 C +ATOM 212 OE1 GLU C 4 12.507 -2.108 4.111 1.00 0.00 O +ATOM 213 OE2 GLU C 4 12.204 -2.203 1.918 1.00 0.00 O +ATOM 214 C GLU C 4 10.143 2.336 2.111 1.00 0.00 C +ATOM 215 O GLU C 4 10.619 2.804 1.064 1.00 0.00 O +ATOM 216 N GLU C 5 10.393 2.900 3.349 1.00 0.00 N +ATOM 217 H GLU C 5 10.051 2.407 4.175 1.00 0.00 H +ATOM 218 CA GLU C 5 11.254 4.065 3.622 1.00 0.00 C +ATOM 219 HA GLU C 5 12.109 4.204 2.961 1.00 0.00 H +ATOM 220 CB GLU C 5 10.422 5.397 3.479 1.00 0.00 C +ATOM 221 HB2 GLU C 5 9.908 5.384 2.540 1.00 0.00 H +ATOM 222 HB3 GLU C 5 9.828 5.523 4.366 1.00 0.00 H +ATOM 223 CG GLU C 5 11.446 6.575 3.509 1.00 0.00 C +ATOM 224 HG2 GLU C 5 11.995 6.625 4.495 1.00 0.00 H +ATOM 225 HG3 GLU C 5 12.210 6.497 2.720 1.00 0.00 H +ATOM 226 CD GLU C 5 10.761 8.014 3.271 1.00 0.00 C +ATOM 227 OE1 GLU C 5 9.504 8.158 3.309 1.00 0.00 O +ATOM 228 OE2 GLU C 5 11.514 9.071 3.165 1.00 0.00 O +ATOM 229 C GLU C 5 11.889 3.998 5.048 1.00 0.00 C +ATOM 230 O GLU C 5 11.161 3.519 5.977 1.00 0.00 O +ATOM 231 OXT GLU C 5 13.130 4.245 5.171 1.00 0.00 O TER 232 GLU C 5 ENDMDL MODEL 2 -ATOM 1 N ASP A 1 -5.993 -4.479 1.581 1.00 0.00 N -ATOM 2 H ASP A 1 -5.304 -5.179 1.961 1.00 0.00 H -ATOM 3 H2 ASP A 1 -5.786 -3.574 1.740 1.00 0.00 H -ATOM 4 H3 ASP A 1 -5.863 -4.549 0.574 1.00 0.00 H -ATOM 5 CA ASP A 1 -7.436 -4.811 1.694 1.00 0.00 C -ATOM 6 HA ASP A 1 -7.566 -5.620 0.994 1.00 0.00 H -ATOM 7 CB ASP A 1 -7.888 -5.261 3.169 1.00 0.00 C -ATOM 8 HB2 ASP A 1 -7.582 -4.446 3.898 1.00 0.00 H -ATOM 9 HB3 ASP A 1 -8.991 -5.403 3.108 1.00 0.00 H -ATOM 10 CG ASP A 1 -7.172 -6.478 3.717 1.00 0.00 C -ATOM 11 OD1 ASP A 1 -7.708 -7.009 4.714 1.00 0.00 O -ATOM 12 OD2 ASP A 1 -6.055 -6.789 3.255 1.00 0.00 O -ATOM 13 C ASP A 1 -8.418 -3.719 1.216 1.00 0.00 C -ATOM 14 O ASP A 1 -8.977 -3.928 0.183 1.00 0.00 O -ATOM 15 N ASP A 2 -8.572 -2.611 1.946 1.00 0.00 N -ATOM 16 H ASP A 2 -8.002 -2.432 2.795 1.00 0.00 H -ATOM 17 CA ASP A 2 -9.255 -1.456 1.298 1.00 0.00 C -ATOM 18 HA ASP A 2 -9.820 -1.824 0.454 1.00 0.00 H -ATOM 19 CB ASP A 2 -10.048 -0.629 2.274 1.00 0.00 C -ATOM 20 HB2 ASP A 2 -9.449 -0.651 3.256 1.00 0.00 H -ATOM 21 HB3 ASP A 2 -10.149 0.442 2.078 1.00 0.00 H -ATOM 22 CG ASP A 2 -11.448 -1.221 2.610 1.00 0.00 C -ATOM 23 OD1 ASP A 2 -11.633 -2.414 2.356 1.00 0.00 O -ATOM 24 OD2 ASP A 2 -12.298 -0.411 3.042 1.00 0.00 O -ATOM 25 C ASP A 2 -8.318 -0.506 0.451 1.00 0.00 C -ATOM 26 O ASP A 2 -8.680 0.490 -0.178 1.00 0.00 O -ATOM 27 N ASP A 3 -7.003 -0.880 0.463 1.00 0.00 N -ATOM 28 H ASP A 3 -6.872 -1.568 1.200 1.00 0.00 H -ATOM 29 CA ASP A 3 -5.883 0.038 0.204 1.00 0.00 C -ATOM 30 HA ASP A 3 -6.348 0.966 0.057 1.00 0.00 H -ATOM 31 CB ASP A 3 -4.879 0.000 1.446 1.00 0.00 C -ATOM 32 HB2 ASP A 3 -4.019 -0.595 1.274 1.00 0.00 H -ATOM 33 HB3 ASP A 3 -4.486 0.981 1.627 1.00 0.00 H -ATOM 34 CG ASP A 3 -5.483 -0.540 2.754 1.00 0.00 C -ATOM 35 OD1 ASP A 3 -5.846 0.195 3.702 1.00 0.00 O -ATOM 36 OD2 ASP A 3 -5.809 -1.726 2.772 1.00 0.00 O -ATOM 37 C ASP A 3 -5.257 -0.446 -1.173 1.00 0.00 C -ATOM 38 O ASP A 3 -4.246 0.091 -1.546 1.00 0.00 O -ATOM 39 N ASP A 4 -5.795 -1.481 -1.787 1.00 0.00 N -ATOM 40 H ASP A 4 -6.692 -1.821 -1.512 1.00 0.00 H -ATOM 41 CA ASP A 4 -5.056 -2.307 -2.824 1.00 0.00 C -ATOM 42 HA ASP A 4 -4.032 -2.404 -2.465 1.00 0.00 H -ATOM 43 CB ASP A 4 -5.724 -3.716 -2.857 1.00 0.00 C -ATOM 44 HB2 ASP A 4 -6.878 -3.568 -2.902 1.00 0.00 H -ATOM 45 HB3 ASP A 4 -5.397 -4.257 -3.737 1.00 0.00 H -ATOM 46 CG ASP A 4 -5.474 -4.412 -1.524 1.00 0.00 C -ATOM 47 OD1 ASP A 4 -4.549 -4.096 -0.719 1.00 0.00 O -ATOM 48 OD2 ASP A 4 -6.138 -5.415 -1.287 1.00 0.00 O -ATOM 49 C ASP A 4 -4.855 -1.702 -4.325 1.00 0.00 C -ATOM 50 O ASP A 4 -5.061 -2.470 -5.292 1.00 0.00 O -ATOM 51 N ASP A 5 -4.436 -0.468 -4.490 1.00 0.00 N -ATOM 52 H ASP A 5 -4.490 0.209 -3.669 1.00 0.00 H -ATOM 53 CA ASP A 5 -3.700 0.021 -5.719 1.00 0.00 C -ATOM 54 HA ASP A 5 -3.929 -0.767 -6.383 1.00 0.00 H -ATOM 55 CB ASP A 5 -4.322 1.281 -6.223 1.00 0.00 C -ATOM 56 HB2 ASP A 5 -5.401 1.205 -5.842 1.00 0.00 H -ATOM 57 HB3 ASP A 5 -4.054 2.172 -5.727 1.00 0.00 H -ATOM 58 CG ASP A 5 -4.430 1.469 -7.789 1.00 0.00 C -ATOM 59 OD1 ASP A 5 -4.396 0.468 -8.535 1.00 0.00 O -ATOM 60 OD2 ASP A 5 -4.522 2.663 -8.215 1.00 0.00 O -ATOM 61 C ASP A 5 -2.196 0.076 -5.456 1.00 0.00 C -ATOM 62 O ASP A 5 -1.720 -0.869 -4.899 1.00 0.00 O -ATOM 63 OXT ASP A 5 -1.500 1.111 -5.574 1.00 0.00 O +ATOM 1 N ASP A 1 -8.330 -2.496 3.126 1.00 0.00 N +ATOM 2 H ASP A 1 -8.890 -2.545 3.976 1.00 0.00 H +ATOM 3 H2 ASP A 1 -8.793 -2.104 2.322 1.00 0.00 H +ATOM 4 H3 ASP A 1 -7.573 -1.830 3.177 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.790 -3.900 2.936 1.00 0.00 C +ATOM 6 HA ASP A 1 -6.980 -3.991 3.644 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.856 -4.983 3.184 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -9.555 -5.073 2.336 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.280 -5.974 3.248 1.00 0.00 H +ATOM 10 CG ASP A 1 -9.634 -4.925 4.484 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -9.786 -3.777 5.002 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -10.138 -6.008 4.886 1.00 0.00 O +ATOM 13 C ASP A 1 -7.103 -4.170 1.548 1.00 0.00 C +ATOM 14 O ASP A 1 -6.106 -4.905 1.627 1.00 0.00 O +ATOM 15 N ASP A 2 -7.520 -3.466 0.494 1.00 0.00 N +ATOM 16 H ASP A 2 -8.329 -2.862 0.644 1.00 0.00 H +ATOM 17 CA ASP A 2 -6.963 -3.604 -0.865 1.00 0.00 C +ATOM 18 HA ASP A 2 -5.949 -3.834 -0.847 1.00 0.00 H +ATOM 19 CB ASP A 2 -7.661 -4.781 -1.538 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -7.160 -4.852 -2.542 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -7.337 -5.706 -1.030 1.00 0.00 H +ATOM 22 CG ASP A 2 -9.197 -4.991 -1.559 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -9.894 -4.392 -0.680 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -9.626 -5.827 -2.341 1.00 0.00 O +ATOM 25 C ASP A 2 -7.084 -2.297 -1.732 1.00 0.00 C +ATOM 26 O ASP A 2 -7.635 -2.278 -2.825 1.00 0.00 O +ATOM 27 N ASP A 3 -6.652 -1.190 -1.115 1.00 0.00 N +ATOM 28 H ASP A 3 -6.201 -1.328 -0.232 1.00 0.00 H +ATOM 29 CA ASP A 3 -7.011 0.215 -1.306 1.00 0.00 C +ATOM 30 HA ASP A 3 -7.428 0.362 -2.258 1.00 0.00 H +ATOM 31 CB ASP A 3 -8.153 0.543 -0.254 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -8.296 1.550 -0.046 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -9.068 0.078 -0.696 1.00 0.00 H +ATOM 34 CG ASP A 3 -7.988 -0.078 1.100 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -6.862 -0.331 1.553 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -9.013 -0.457 1.652 1.00 0.00 O +ATOM 37 C ASP A 3 -5.840 1.195 -1.189 1.00 0.00 C +ATOM 38 O ASP A 3 -4.853 0.892 -0.520 1.00 0.00 O +ATOM 39 N ASP A 4 -6.052 2.390 -1.827 1.00 0.00 N +ATOM 40 H ASP A 4 -7.006 2.498 -2.266 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.077 3.529 -2.048 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.059 3.125 -2.076 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.351 4.238 -3.411 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -4.700 5.100 -3.417 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -4.983 3.550 -4.188 1.00 0.00 H +ATOM 46 CG ASP A 4 -6.791 4.687 -3.786 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -6.865 5.620 -4.611 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -7.760 3.935 -3.411 1.00 0.00 O +ATOM 49 C ASP A 4 -5.048 4.530 -0.804 1.00 0.00 C +ATOM 50 O ASP A 4 -4.992 5.709 -0.956 1.00 0.00 O +ATOM 51 N ASP A 5 -5.105 3.946 0.428 1.00 0.00 N +ATOM 52 H ASP A 5 -5.179 2.945 0.446 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.603 4.483 1.714 1.00 0.00 C +ATOM 54 HA ASP A 5 -3.763 5.145 1.546 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.748 5.274 2.415 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -6.081 6.044 1.720 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -6.630 4.633 2.505 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.447 5.999 3.738 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.305 6.533 3.920 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -6.347 6.250 4.540 1.00 0.00 O +ATOM 61 C ASP A 5 -4.023 3.434 2.739 1.00 0.00 C +ATOM 62 O ASP A 5 -2.872 2.944 2.375 1.00 0.00 O +ATOM 63 OXT ASP A 5 -4.678 2.910 3.647 1.00 0.00 O TER 64 ASP A 5 -ATOM 65 N GLN B 1 0.262 0.822 -3.481 1.00 0.00 N -ATOM 66 H GLN B 1 -0.346 0.445 -4.192 1.00 0.00 H -ATOM 67 H2 GLN B 1 1.001 0.193 -3.248 1.00 0.00 H -ATOM 68 H3 GLN B 1 0.680 1.621 -3.948 1.00 0.00 H -ATOM 69 CA GLN B 1 -0.502 1.369 -2.335 1.00 0.00 C -ATOM 70 HA GLN B 1 0.253 1.851 -1.727 1.00 0.00 H -ATOM 71 CB GLN B 1 -1.611 2.329 -2.836 1.00 0.00 C -ATOM 72 HB2 GLN B 1 -1.264 2.986 -3.666 1.00 0.00 H -ATOM 73 HB3 GLN B 1 -2.397 1.628 -3.081 1.00 0.00 H -ATOM 74 CG GLN B 1 -2.245 3.248 -1.775 1.00 0.00 C -ATOM 75 HG2 GLN B 1 -2.283 2.783 -0.784 1.00 0.00 H -ATOM 76 HG3 GLN B 1 -1.686 4.147 -1.625 1.00 0.00 H -ATOM 77 CD GLN B 1 -3.586 3.703 -2.229 1.00 0.00 C -ATOM 78 OE1 GLN B 1 -3.861 4.841 -2.638 1.00 0.00 O -ATOM 79 NE2 GLN B 1 -4.618 2.819 -2.418 1.00 0.00 N -ATOM 80 HE21 GLN B 1 -5.344 3.198 -2.978 1.00 0.00 H -ATOM 81 HE22 GLN B 1 -4.415 1.794 -2.364 1.00 0.00 H -ATOM 82 C GLN B 1 -1.098 0.256 -1.541 1.00 0.00 C -ATOM 83 O GLN B 1 -1.175 0.361 -0.331 1.00 0.00 O -ATOM 84 N GLN B 2 -1.300 -0.907 -2.166 1.00 0.00 N -ATOM 85 H GLN B 2 -1.354 -0.852 -3.189 1.00 0.00 H -ATOM 86 CA GLN B 2 -1.269 -2.352 -1.636 1.00 0.00 C -ATOM 87 HA GLN B 2 -2.112 -2.603 -1.009 1.00 0.00 H -ATOM 88 CB GLN B 2 -1.255 -3.195 -2.902 1.00 0.00 C -ATOM 89 HB2 GLN B 2 -2.164 -2.837 -3.365 1.00 0.00 H -ATOM 90 HB3 GLN B 2 -0.373 -3.081 -3.655 1.00 0.00 H -ATOM 91 CG GLN B 2 -1.445 -4.689 -2.762 1.00 0.00 C -ATOM 92 HG2 GLN B 2 -0.819 -5.064 -1.975 1.00 0.00 H -ATOM 93 HG3 GLN B 2 -2.494 -4.731 -2.311 1.00 0.00 H -ATOM 94 CD GLN B 2 -1.446 -5.508 -4.106 1.00 0.00 C -ATOM 95 OE1 GLN B 2 -0.751 -6.492 -4.213 1.00 0.00 O -ATOM 96 NE2 GLN B 2 -1.995 -5.055 -5.211 1.00 0.00 N -ATOM 97 HE21 GLN B 2 -1.522 -5.339 -5.967 1.00 0.00 H -ATOM 98 HE22 GLN B 2 -2.548 -4.181 -5.149 1.00 0.00 H -ATOM 99 C GLN B 2 -0.004 -2.577 -0.775 1.00 0.00 C -ATOM 100 O GLN B 2 0.878 -1.712 -0.729 1.00 0.00 O -ATOM 101 N GLN B 3 0.190 -3.778 -0.187 1.00 0.00 N -ATOM 102 H GLN B 3 -0.607 -4.382 -0.111 1.00 0.00 H -ATOM 103 CA GLN B 3 1.561 -4.217 0.231 1.00 0.00 C -ATOM 104 HA GLN B 3 1.975 -3.356 0.863 1.00 0.00 H -ATOM 105 CB GLN B 3 1.517 -5.537 1.143 1.00 0.00 C -ATOM 106 HB2 GLN B 3 0.752 -5.357 1.872 1.00 0.00 H -ATOM 107 HB3 GLN B 3 1.224 -6.510 0.715 1.00 0.00 H -ATOM 108 CG GLN B 3 2.816 -5.820 1.938 1.00 0.00 C -ATOM 109 HG2 GLN B 3 3.573 -6.257 1.337 1.00 0.00 H -ATOM 110 HG3 GLN B 3 3.072 -4.842 2.146 1.00 0.00 H -ATOM 111 CD GLN B 3 2.664 -6.642 3.242 1.00 0.00 C -ATOM 112 OE1 GLN B 3 2.874 -7.868 3.214 1.00 0.00 O -ATOM 113 NE2 GLN B 3 2.101 -6.139 4.336 1.00 0.00 N -ATOM 114 HE21 GLN B 3 2.357 -6.476 5.247 1.00 0.00 H -ATOM 115 HE22 GLN B 3 1.718 -5.140 4.374 1.00 0.00 H -ATOM 116 C GLN B 3 2.476 -4.485 -0.969 1.00 0.00 C -ATOM 117 O GLN B 3 2.743 -5.697 -1.248 1.00 0.00 O -ATOM 118 N GLN B 4 2.673 -3.521 -1.870 1.00 0.00 N -ATOM 119 H GLN B 4 2.420 -2.620 -1.507 1.00 0.00 H -ATOM 120 CA GLN B 4 3.239 -3.582 -3.171 1.00 0.00 C -ATOM 121 HA GLN B 4 4.267 -3.895 -3.023 1.00 0.00 H -ATOM 122 CB GLN B 4 2.505 -4.524 -4.141 1.00 0.00 C -ATOM 123 HB2 GLN B 4 2.691 -5.633 -3.966 1.00 0.00 H -ATOM 124 HB3 GLN B 4 1.415 -4.586 -4.038 1.00 0.00 H -ATOM 125 CG GLN B 4 2.773 -4.464 -5.623 1.00 0.00 C -ATOM 126 HG2 GLN B 4 3.544 -3.867 -5.930 1.00 0.00 H -ATOM 127 HG3 GLN B 4 2.945 -5.462 -5.961 1.00 0.00 H -ATOM 128 CD GLN B 4 1.463 -4.022 -6.256 1.00 0.00 C -ATOM 129 OE1 GLN B 4 0.802 -4.708 -7.104 1.00 0.00 O -ATOM 130 NE2 GLN B 4 0.975 -2.892 -5.990 1.00 0.00 N -ATOM 131 HE21 GLN B 4 0.043 -2.586 -6.364 1.00 0.00 H -ATOM 132 HE22 GLN B 4 1.254 -2.300 -5.119 1.00 0.00 H -ATOM 133 C GLN B 4 3.252 -2.179 -3.716 1.00 0.00 C -ATOM 134 O GLN B 4 2.242 -1.503 -3.771 1.00 0.00 O -ATOM 135 N GLN B 5 4.475 -1.761 -4.056 1.00 0.00 N -ATOM 136 H GLN B 5 5.333 -2.312 -3.881 1.00 0.00 H -ATOM 137 CA GLN B 5 4.752 -0.508 -4.924 1.00 0.00 C -ATOM 138 HA GLN B 5 3.753 -0.048 -5.319 1.00 0.00 H -ATOM 139 CB GLN B 5 5.491 0.533 -4.039 1.00 0.00 C -ATOM 140 HB2 GLN B 5 6.478 0.318 -3.954 1.00 0.00 H -ATOM 141 HB3 GLN B 5 5.397 1.518 -4.489 1.00 0.00 H -ATOM 142 CG GLN B 5 4.919 0.786 -2.628 1.00 0.00 C -ATOM 143 HG2 GLN B 5 4.879 -0.149 -2.148 1.00 0.00 H -ATOM 144 HG3 GLN B 5 5.514 1.520 -2.100 1.00 0.00 H -ATOM 145 CD GLN B 5 3.497 1.372 -2.523 1.00 0.00 C -ATOM 146 OE1 GLN B 5 2.960 2.003 -3.448 1.00 0.00 O -ATOM 147 NE2 GLN B 5 2.771 1.170 -1.446 1.00 0.00 N -ATOM 148 HE21 GLN B 5 1.993 1.818 -1.167 1.00 0.00 H -ATOM 149 HE22 GLN B 5 3.076 0.447 -0.797 1.00 0.00 H -ATOM 150 C GLN B 5 5.642 -0.747 -6.134 1.00 0.00 C -ATOM 151 O GLN B 5 6.494 -1.709 -6.117 1.00 0.00 O -ATOM 152 OXT GLN B 5 5.602 0.112 -7.048 1.00 0.00 O +ATOM 65 N GLN B 1 -4.171 0.491 2.249 1.00 0.00 N +ATOM 66 H GLN B 1 -3.677 1.354 2.430 1.00 0.00 H +ATOM 67 H2 GLN B 1 -5.107 0.532 2.629 1.00 0.00 H +ATOM 68 H3 GLN B 1 -4.280 0.380 1.240 1.00 0.00 H +ATOM 69 CA GLN B 1 -3.493 -0.682 2.826 1.00 0.00 C +ATOM 70 HA GLN B 1 -2.518 -0.857 2.464 1.00 0.00 H +ATOM 71 CB GLN B 1 -3.074 -0.491 4.336 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -3.913 0.043 4.695 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -2.937 -1.453 4.859 1.00 0.00 H +ATOM 74 CG GLN B 1 -1.797 0.314 4.438 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -1.054 -0.411 4.822 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.546 0.675 3.443 1.00 0.00 H +ATOM 77 CD GLN B 1 -1.880 1.382 5.461 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -1.682 1.117 6.624 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -2.104 2.561 5.058 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -2.220 3.164 5.793 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -2.378 2.849 4.090 1.00 0.00 H +ATOM 82 C GLN B 1 -4.472 -1.844 2.742 1.00 0.00 C +ATOM 83 O GLN B 1 -5.438 -1.940 3.506 1.00 0.00 O +ATOM 84 N GLN B 2 -4.296 -2.747 1.777 1.00 0.00 N +ATOM 85 H GLN B 2 -4.895 -3.551 1.771 1.00 0.00 H +ATOM 86 CA GLN B 2 -3.041 -2.918 1.002 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.327 -2.770 1.814 1.00 0.00 H +ATOM 88 CB GLN B 2 -2.869 -4.346 0.511 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -3.008 -5.020 1.397 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -3.636 -4.568 -0.252 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.399 -4.541 0.037 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -1.190 -3.891 -0.890 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -0.738 -4.369 0.863 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.979 -5.906 -0.484 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.549 -7.009 -0.290 1.00 0.00 O +ATOM 96 NE2 GLN B 2 0.162 -5.978 -1.102 1.00 0.00 N +ATOM 97 HE21 GLN B 2 0.310 -6.848 -1.581 1.00 0.00 H +ATOM 98 HE22 GLN B 2 0.796 -5.193 -1.325 1.00 0.00 H +ATOM 99 C GLN B 2 -2.855 -1.919 -0.164 1.00 0.00 C +ATOM 100 O GLN B 2 -3.583 -2.037 -1.158 1.00 0.00 O +ATOM 101 N GLN B 3 -1.981 -0.949 0.018 1.00 0.00 N +ATOM 102 H GLN B 3 -1.453 -0.929 0.890 1.00 0.00 H +ATOM 103 CA GLN B 3 -1.665 0.104 -0.973 1.00 0.00 C +ATOM 104 HA GLN B 3 -2.580 0.535 -1.388 1.00 0.00 H +ATOM 105 CB GLN B 3 -0.902 1.176 -0.177 1.00 0.00 C +ATOM 106 HB2 GLN B 3 -1.517 1.485 0.742 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.076 0.762 0.121 1.00 0.00 H +ATOM 108 CG GLN B 3 -0.589 2.420 -1.024 1.00 0.00 C +ATOM 109 HG2 GLN B 3 -0.005 2.170 -1.923 1.00 0.00 H +ATOM 110 HG3 GLN B 3 -1.547 2.901 -1.359 1.00 0.00 H +ATOM 111 CD GLN B 3 0.179 3.397 -0.111 1.00 0.00 C +ATOM 112 OE1 GLN B 3 1.222 3.891 -0.512 1.00 0.00 O +ATOM 113 NE2 GLN B 3 -0.337 3.793 1.057 1.00 0.00 N +ATOM 114 HE21 GLN B 3 0.108 4.562 1.558 1.00 0.00 H +ATOM 115 HE22 GLN B 3 -1.183 3.365 1.387 1.00 0.00 H +ATOM 116 C GLN B 3 -0.851 -0.500 -2.121 1.00 0.00 C +ATOM 117 O GLN B 3 -0.147 -1.516 -1.972 1.00 0.00 O +ATOM 118 N GLN B 4 -0.996 0.034 -3.352 1.00 0.00 N +ATOM 119 H GLN B 4 -1.311 0.972 -3.460 1.00 0.00 H +ATOM 120 CA GLN B 4 -0.683 -0.743 -4.566 1.00 0.00 C +ATOM 121 HA GLN B 4 0.257 -1.295 -4.405 1.00 0.00 H +ATOM 122 CB GLN B 4 -1.820 -1.856 -4.890 1.00 0.00 C +ATOM 123 HB2 GLN B 4 -2.265 -2.271 -3.954 1.00 0.00 H +ATOM 124 HB3 GLN B 4 -2.688 -1.397 -5.399 1.00 0.00 H +ATOM 125 CG GLN B 4 -1.268 -3.000 -5.881 1.00 0.00 C +ATOM 126 HG2 GLN B 4 -2.098 -3.453 -6.433 1.00 0.00 H +ATOM 127 HG3 GLN B 4 -0.604 -2.486 -6.531 1.00 0.00 H +ATOM 128 CD GLN B 4 -0.567 -4.178 -5.127 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.467 -5.249 -5.753 1.00 0.00 O +ATOM 130 NE2 GLN B 4 -0.132 -4.101 -3.888 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.469 -4.901 -3.628 1.00 0.00 H +ATOM 132 HE22 GLN B 4 0.024 -3.247 -3.412 1.00 0.00 H +ATOM 133 C GLN B 4 -0.499 0.255 -5.695 1.00 0.00 C +ATOM 134 O GLN B 4 -1.408 1.023 -6.027 1.00 0.00 O +ATOM 135 N GLN B 5 0.643 0.102 -6.353 1.00 0.00 N +ATOM 136 H GLN B 5 1.171 -0.800 -6.212 1.00 0.00 H +ATOM 137 CA GLN B 5 1.212 1.102 -7.310 1.00 0.00 C +ATOM 138 HA GLN B 5 0.454 1.515 -7.940 1.00 0.00 H +ATOM 139 CB GLN B 5 1.784 2.243 -6.537 1.00 0.00 C +ATOM 140 HB2 GLN B 5 2.349 2.865 -7.191 1.00 0.00 H +ATOM 141 HB3 GLN B 5 0.980 2.848 -6.153 1.00 0.00 H +ATOM 142 CG GLN B 5 2.689 1.863 -5.331 1.00 0.00 C +ATOM 143 HG2 GLN B 5 2.335 0.938 -4.847 1.00 0.00 H +ATOM 144 HG3 GLN B 5 3.707 1.690 -5.669 1.00 0.00 H +ATOM 145 CD GLN B 5 2.716 2.893 -4.237 1.00 0.00 C +ATOM 146 OE1 GLN B 5 2.743 4.103 -4.509 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.616 2.556 -2.978 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.428 3.343 -2.354 1.00 0.00 H +ATOM 149 HE22 GLN B 5 2.661 1.595 -2.609 1.00 0.00 H +ATOM 150 C GLN B 5 2.101 0.386 -8.415 1.00 0.00 C +ATOM 151 O GLN B 5 2.320 -0.833 -8.283 1.00 0.00 O +ATOM 152 OXT GLN B 5 2.407 1.013 -9.460 1.00 0.00 O TER 153 GLN B 5 -ATOM 154 N GLU C 1 0.868 0.094 1.477 1.00 0.00 N -ATOM 155 H GLU C 1 0.042 -0.270 1.032 1.00 0.00 H -ATOM 156 H2 GLU C 1 1.723 -0.442 1.315 1.00 0.00 H -ATOM 157 H3 GLU C 1 1.050 1.029 1.267 1.00 0.00 H -ATOM 158 CA GLU C 1 0.693 -0.064 2.914 1.00 0.00 C -ATOM 159 HA GLU C 1 0.142 0.771 3.165 1.00 0.00 H -ATOM 160 CB GLU C 1 0.100 -1.481 3.169 1.00 0.00 C -ATOM 161 HB2 GLU C 1 -0.714 -1.439 2.545 1.00 0.00 H -ATOM 162 HB3 GLU C 1 0.756 -2.222 2.699 1.00 0.00 H -ATOM 163 CG GLU C 1 -0.287 -1.742 4.615 1.00 0.00 C -ATOM 164 HG2 GLU C 1 -0.416 -0.796 5.159 1.00 0.00 H -ATOM 165 HG3 GLU C 1 -1.285 -2.199 4.642 1.00 0.00 H -ATOM 166 CD GLU C 1 0.569 -2.656 5.514 1.00 0.00 C -ATOM 167 OE1 GLU C 1 0.248 -2.680 6.780 1.00 0.00 O -ATOM 168 OE2 GLU C 1 1.174 -3.557 4.934 1.00 0.00 O -ATOM 169 C GLU C 1 2.011 0.207 3.619 1.00 0.00 C -ATOM 170 O GLU C 1 1.922 0.594 4.759 1.00 0.00 O -ATOM 171 N GLU C 2 3.127 0.101 2.914 1.00 0.00 N -ATOM 172 H GLU C 2 3.049 -0.102 1.958 1.00 0.00 H -ATOM 173 CA GLU C 2 4.513 0.253 3.271 1.00 0.00 C -ATOM 174 HA GLU C 2 4.518 0.376 4.351 1.00 0.00 H -ATOM 175 CB GLU C 2 5.287 -1.009 2.895 1.00 0.00 C -ATOM 176 HB2 GLU C 2 6.244 -0.930 3.395 1.00 0.00 H -ATOM 177 HB3 GLU C 2 4.770 -1.918 3.210 1.00 0.00 H -ATOM 178 CG GLU C 2 5.617 -0.986 1.364 1.00 0.00 C -ATOM 179 HG2 GLU C 2 5.772 -0.015 0.860 1.00 0.00 H -ATOM 180 HG3 GLU C 2 6.418 -1.694 1.221 1.00 0.00 H -ATOM 181 CD GLU C 2 4.519 -1.608 0.618 1.00 0.00 C -ATOM 182 OE1 GLU C 2 4.792 -2.795 0.205 1.00 0.00 O -ATOM 183 OE2 GLU C 2 3.418 -1.018 0.494 1.00 0.00 O -ATOM 184 C GLU C 2 5.075 1.588 2.823 1.00 0.00 C -ATOM 185 O GLU C 2 6.305 1.682 2.558 1.00 0.00 O -ATOM 186 N GLU C 3 4.270 2.681 2.903 1.00 0.00 N -ATOM 187 H GLU C 3 3.334 2.576 3.355 1.00 0.00 H -ATOM 188 CA GLU C 3 4.605 4.026 2.474 1.00 0.00 C -ATOM 189 HA GLU C 3 5.186 3.976 1.498 1.00 0.00 H -ATOM 190 CB GLU C 3 3.362 4.840 2.206 1.00 0.00 C -ATOM 191 HB2 GLU C 3 2.760 4.780 3.120 1.00 0.00 H -ATOM 192 HB3 GLU C 3 3.582 5.905 2.074 1.00 0.00 H -ATOM 193 CG GLU C 3 2.403 4.655 0.952 1.00 0.00 C -ATOM 194 HG2 GLU C 3 1.673 5.473 1.020 1.00 0.00 H -ATOM 195 HG3 GLU C 3 2.912 4.611 -0.051 1.00 0.00 H -ATOM 196 CD GLU C 3 1.455 3.354 0.971 1.00 0.00 C -ATOM 197 OE1 GLU C 3 0.952 2.896 -0.040 1.00 0.00 O -ATOM 198 OE2 GLU C 3 1.428 2.738 2.052 1.00 0.00 O -ATOM 199 C GLU C 3 5.379 4.873 3.504 1.00 0.00 C -ATOM 200 O GLU C 3 5.118 4.801 4.725 1.00 0.00 O -ATOM 201 N GLU C 4 6.136 5.846 3.025 1.00 0.00 N -ATOM 202 H GLU C 4 6.110 5.988 2.025 1.00 0.00 H -ATOM 203 CA GLU C 4 6.803 7.011 3.685 1.00 0.00 C -ATOM 204 HA GLU C 4 6.067 7.410 4.436 1.00 0.00 H -ATOM 205 CB GLU C 4 8.129 6.638 4.366 1.00 0.00 C -ATOM 206 HB2 GLU C 4 8.042 5.590 4.721 1.00 0.00 H -ATOM 207 HB3 GLU C 4 8.955 7.049 3.709 1.00 0.00 H -ATOM 208 CG GLU C 4 8.388 7.314 5.781 1.00 0.00 C -ATOM 209 HG2 GLU C 4 8.512 8.387 5.540 1.00 0.00 H -ATOM 210 HG3 GLU C 4 7.553 7.109 6.424 1.00 0.00 H -ATOM 211 CD GLU C 4 9.724 6.689 6.394 1.00 0.00 C -ATOM 212 OE1 GLU C 4 9.749 6.566 7.657 1.00 0.00 O -ATOM 213 OE2 GLU C 4 10.612 6.285 5.659 1.00 0.00 O -ATOM 214 C GLU C 4 6.922 8.198 2.769 1.00 0.00 C -ATOM 215 O GLU C 4 7.057 8.026 1.562 1.00 0.00 O -ATOM 216 N GLU C 5 7.126 9.436 3.352 1.00 0.00 N -ATOM 217 H GLU C 5 7.287 9.572 4.325 1.00 0.00 H -ATOM 218 CA GLU C 5 7.476 10.613 2.560 1.00 0.00 C -ATOM 219 HA GLU C 5 7.995 10.221 1.650 1.00 0.00 H -ATOM 220 CB GLU C 5 6.184 11.241 2.067 1.00 0.00 C -ATOM 221 HB2 GLU C 5 5.359 10.620 1.764 1.00 0.00 H -ATOM 222 HB3 GLU C 5 5.775 11.697 2.964 1.00 0.00 H -ATOM 223 CG GLU C 5 6.360 12.293 0.822 1.00 0.00 C -ATOM 224 HG2 GLU C 5 7.161 13.060 1.112 1.00 0.00 H -ATOM 225 HG3 GLU C 5 6.694 11.755 -0.061 1.00 0.00 H -ATOM 226 CD GLU C 5 5.131 13.102 0.333 1.00 0.00 C -ATOM 227 OE1 GLU C 5 4.029 12.966 0.964 1.00 0.00 O -ATOM 228 OE2 GLU C 5 5.315 13.973 -0.582 1.00 0.00 O -ATOM 229 C GLU C 5 8.413 11.671 3.290 1.00 0.00 C -ATOM 230 O GLU C 5 8.106 12.102 4.454 1.00 0.00 O -ATOM 231 OXT GLU C 5 9.392 12.088 2.578 1.00 0.00 O +ATOM 154 N GLU C 1 1.620 -1.867 0.406 1.00 0.00 N +ATOM 155 H GLU C 1 0.786 -1.572 0.907 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.375 -2.523 -0.351 1.00 0.00 H +ATOM 157 H3 GLU C 1 1.852 -1.006 -0.028 1.00 0.00 H +ATOM 158 CA GLU C 1 2.674 -2.310 1.315 1.00 0.00 C +ATOM 159 HA GLU C 1 3.115 -1.437 1.796 1.00 0.00 H +ATOM 160 CB GLU C 1 2.082 -3.061 2.563 1.00 0.00 C +ATOM 161 HB2 GLU C 1 1.463 -3.857 2.171 1.00 0.00 H +ATOM 162 HB3 GLU C 1 2.969 -3.564 3.098 1.00 0.00 H +ATOM 163 CG GLU C 1 1.385 -2.200 3.557 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.404 -2.745 4.509 1.00 0.00 H +ATOM 165 HG3 GLU C 1 1.817 -1.192 3.683 1.00 0.00 H +ATOM 166 CD GLU C 1 -0.078 -2.177 3.200 1.00 0.00 C +ATOM 167 OE1 GLU C 1 -0.390 -1.448 2.223 1.00 0.00 O +ATOM 168 OE2 GLU C 1 -0.880 -2.864 3.856 1.00 0.00 O +ATOM 169 C GLU C 1 3.762 -2.978 0.667 1.00 0.00 C +ATOM 170 O GLU C 1 4.165 -4.060 1.053 1.00 0.00 O +ATOM 171 N GLU C 2 4.238 -2.279 -0.381 1.00 0.00 N +ATOM 172 H GLU C 2 3.724 -1.493 -0.660 1.00 0.00 H +ATOM 173 CA GLU C 2 5.485 -2.691 -1.117 1.00 0.00 C +ATOM 174 HA GLU C 2 5.985 -3.369 -0.405 1.00 0.00 H +ATOM 175 CB GLU C 2 5.245 -3.558 -2.327 1.00 0.00 C +ATOM 176 HB2 GLU C 2 6.083 -3.469 -3.092 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.149 -4.550 -1.856 1.00 0.00 H +ATOM 178 CG GLU C 2 3.946 -3.210 -3.014 1.00 0.00 C +ATOM 179 HG2 GLU C 2 3.722 -2.141 -2.882 1.00 0.00 H +ATOM 180 HG3 GLU C 2 4.072 -3.352 -4.129 1.00 0.00 H +ATOM 181 CD GLU C 2 2.709 -4.114 -2.588 1.00 0.00 C +ATOM 182 OE1 GLU C 2 2.509 -5.216 -3.141 1.00 0.00 O +ATOM 183 OE2 GLU C 2 1.841 -3.660 -1.739 1.00 0.00 O +ATOM 184 C GLU C 2 6.484 -1.530 -1.363 1.00 0.00 C +ATOM 185 O GLU C 2 7.633 -1.765 -1.766 1.00 0.00 O +ATOM 186 N GLU C 3 5.994 -0.328 -0.994 1.00 0.00 N +ATOM 187 H GLU C 3 4.988 -0.232 -0.904 1.00 0.00 H +ATOM 188 CA GLU C 3 6.634 0.894 -0.639 1.00 0.00 C +ATOM 189 HA GLU C 3 7.400 1.073 -1.349 1.00 0.00 H +ATOM 190 CB GLU C 3 5.583 2.002 -0.577 1.00 0.00 C +ATOM 191 HB2 GLU C 3 6.148 2.881 -0.433 1.00 0.00 H +ATOM 192 HB3 GLU C 3 5.174 2.109 -1.562 1.00 0.00 H +ATOM 193 CG GLU C 3 4.433 2.002 0.410 1.00 0.00 C +ATOM 194 HG2 GLU C 3 4.855 1.807 1.327 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.963 2.979 0.504 1.00 0.00 H +ATOM 196 CD GLU C 3 3.316 0.996 0.095 1.00 0.00 C +ATOM 197 OE1 GLU C 3 2.628 0.627 1.039 1.00 0.00 O +ATOM 198 OE2 GLU C 3 3.335 0.282 -0.943 1.00 0.00 O +ATOM 199 C GLU C 3 7.367 0.716 0.725 1.00 0.00 C +ATOM 200 O GLU C 3 6.807 0.123 1.672 1.00 0.00 O +ATOM 201 N GLU C 4 8.574 1.243 0.858 1.00 0.00 N +ATOM 202 H GLU C 4 9.009 1.745 0.071 1.00 0.00 H +ATOM 203 CA GLU C 4 9.338 1.087 2.097 1.00 0.00 C +ATOM 204 HA GLU C 4 8.755 0.946 2.982 1.00 0.00 H +ATOM 205 CB GLU C 4 10.208 -0.214 2.005 1.00 0.00 C +ATOM 206 HB2 GLU C 4 9.457 -1.048 1.916 1.00 0.00 H +ATOM 207 HB3 GLU C 4 10.763 -0.081 1.118 1.00 0.00 H +ATOM 208 CG GLU C 4 11.149 -0.465 3.157 1.00 0.00 C +ATOM 209 HG2 GLU C 4 11.800 0.390 3.248 1.00 0.00 H +ATOM 210 HG3 GLU C 4 10.641 -0.510 4.081 1.00 0.00 H +ATOM 211 CD GLU C 4 12.015 -1.693 2.927 1.00 0.00 C +ATOM 212 OE1 GLU C 4 12.785 -1.995 3.851 1.00 0.00 O +ATOM 213 OE2 GLU C 4 12.005 -2.333 1.838 1.00 0.00 O +ATOM 214 C GLU C 4 10.250 2.324 2.225 1.00 0.00 C +ATOM 215 O GLU C 4 10.650 2.853 1.178 1.00 0.00 O +ATOM 216 N GLU C 5 10.507 2.864 3.424 1.00 0.00 N +ATOM 217 H GLU C 5 10.235 2.391 4.250 1.00 0.00 H +ATOM 218 CA GLU C 5 11.297 4.102 3.745 1.00 0.00 C +ATOM 219 HA GLU C 5 12.038 4.275 3.012 1.00 0.00 H +ATOM 220 CB GLU C 5 10.394 5.392 3.716 1.00 0.00 C +ATOM 221 HB2 GLU C 5 9.646 5.311 2.921 1.00 0.00 H +ATOM 222 HB3 GLU C 5 9.729 5.480 4.584 1.00 0.00 H +ATOM 223 CG GLU C 5 11.164 6.654 3.497 1.00 0.00 C +ATOM 224 HG2 GLU C 5 11.955 6.741 4.196 1.00 0.00 H +ATOM 225 HG3 GLU C 5 11.617 6.619 2.505 1.00 0.00 H +ATOM 226 CD GLU C 5 10.365 7.951 3.518 1.00 0.00 C +ATOM 227 OE1 GLU C 5 9.132 7.952 3.339 1.00 0.00 O +ATOM 228 OE2 GLU C 5 11.006 8.974 3.858 1.00 0.00 O +ATOM 229 C GLU C 5 12.007 4.064 5.046 1.00 0.00 C +ATOM 230 O GLU C 5 11.430 3.690 6.053 1.00 0.00 O +ATOM 231 OXT GLU C 5 13.259 4.227 5.034 1.00 0.00 O TER 232 GLU C 5 ENDMDL MODEL 3 -ATOM 1 N ASP A 1 -5.740 -4.440 2.106 1.00 0.00 N -ATOM 2 H ASP A 1 -5.373 -5.227 2.649 1.00 0.00 H -ATOM 3 H2 ASP A 1 -5.622 -3.532 2.590 1.00 0.00 H -ATOM 4 H3 ASP A 1 -5.200 -4.449 1.256 1.00 0.00 H -ATOM 5 CA ASP A 1 -7.186 -4.826 1.866 1.00 0.00 C -ATOM 6 HA ASP A 1 -6.950 -5.549 1.101 1.00 0.00 H -ATOM 7 CB ASP A 1 -7.884 -5.615 2.941 1.00 0.00 C -ATOM 8 HB2 ASP A 1 -8.175 -4.947 3.736 1.00 0.00 H -ATOM 9 HB3 ASP A 1 -8.935 -5.912 2.558 1.00 0.00 H -ATOM 10 CG ASP A 1 -7.098 -6.876 3.359 1.00 0.00 C -ATOM 11 OD1 ASP A 1 -7.704 -7.740 4.057 1.00 0.00 O -ATOM 12 OD2 ASP A 1 -5.867 -6.894 3.167 1.00 0.00 O -ATOM 13 C ASP A 1 -8.033 -3.672 1.392 1.00 0.00 C -ATOM 14 O ASP A 1 -8.492 -3.672 0.256 1.00 0.00 O -ATOM 15 N ASP A 2 -8.274 -2.628 2.247 1.00 0.00 N -ATOM 16 H ASP A 2 -7.932 -2.625 3.224 1.00 0.00 H -ATOM 17 CA ASP A 2 -9.021 -1.392 1.757 1.00 0.00 C -ATOM 18 HA ASP A 2 -9.782 -1.676 1.103 1.00 0.00 H -ATOM 19 CB ASP A 2 -9.683 -0.503 2.887 1.00 0.00 C -ATOM 20 HB2 ASP A 2 -8.986 -0.251 3.610 1.00 0.00 H -ATOM 21 HB3 ASP A 2 -9.956 0.402 2.369 1.00 0.00 H -ATOM 22 CG ASP A 2 -11.001 -0.990 3.520 1.00 0.00 C -ATOM 23 OD1 ASP A 2 -11.624 -1.860 2.930 1.00 0.00 O -ATOM 24 OD2 ASP A 2 -11.380 -0.580 4.671 1.00 0.00 O -ATOM 25 C ASP A 2 -8.174 -0.499 0.787 1.00 0.00 C -ATOM 26 O ASP A 2 -8.709 0.257 0.003 1.00 0.00 O -ATOM 27 N ASP A 3 -6.866 -0.704 0.988 1.00 0.00 N -ATOM 28 H ASP A 3 -6.559 -1.465 1.646 1.00 0.00 H -ATOM 29 CA ASP A 3 -5.705 -0.033 0.510 1.00 0.00 C -ATOM 30 HA ASP A 3 -5.898 1.043 0.485 1.00 0.00 H -ATOM 31 CB ASP A 3 -4.589 -0.263 1.571 1.00 0.00 C -ATOM 32 HB2 ASP A 3 -4.013 -1.093 1.185 1.00 0.00 H -ATOM 33 HB3 ASP A 3 -4.017 0.691 1.631 1.00 0.00 H -ATOM 34 CG ASP A 3 -5.234 -0.629 2.968 1.00 0.00 C -ATOM 35 OD1 ASP A 3 -5.328 0.238 3.825 1.00 0.00 O -ATOM 36 OD2 ASP A 3 -5.464 -1.862 3.167 1.00 0.00 O -ATOM 37 C ASP A 3 -5.319 -0.432 -0.906 1.00 0.00 C -ATOM 38 O ASP A 3 -4.435 0.210 -1.435 1.00 0.00 O -ATOM 39 N ASP A 4 -5.903 -1.458 -1.517 1.00 0.00 N -ATOM 40 H ASP A 4 -6.655 -1.997 -1.057 1.00 0.00 H -ATOM 41 CA ASP A 4 -5.218 -2.141 -2.567 1.00 0.00 C -ATOM 42 HA ASP A 4 -4.147 -2.186 -2.320 1.00 0.00 H -ATOM 43 CB ASP A 4 -5.574 -3.699 -2.434 1.00 0.00 C -ATOM 44 HB2 ASP A 4 -6.663 -3.689 -2.520 1.00 0.00 H -ATOM 45 HB3 ASP A 4 -5.043 -4.179 -3.233 1.00 0.00 H -ATOM 46 CG ASP A 4 -5.366 -4.389 -1.079 1.00 0.00 C -ATOM 47 OD1 ASP A 4 -4.518 -3.924 -0.305 1.00 0.00 O -ATOM 48 OD2 ASP A 4 -6.067 -5.420 -0.863 1.00 0.00 O -ATOM 49 C ASP A 4 -5.259 -1.526 -3.976 1.00 0.00 C -ATOM 50 O ASP A 4 -5.940 -2.074 -4.815 1.00 0.00 O -ATOM 51 N ASP A 5 -4.505 -0.458 -4.201 1.00 0.00 N -ATOM 52 H ASP A 5 -4.212 0.035 -3.367 1.00 0.00 H -ATOM 53 CA ASP A 5 -3.891 -0.076 -5.499 1.00 0.00 C -ATOM 54 HA ASP A 5 -3.930 -0.864 -6.346 1.00 0.00 H -ATOM 55 CB ASP A 5 -4.638 1.128 -6.061 1.00 0.00 C -ATOM 56 HB2 ASP A 5 -5.640 0.868 -5.849 1.00 0.00 H -ATOM 57 HB3 ASP A 5 -4.318 1.928 -5.391 1.00 0.00 H -ATOM 58 CG ASP A 5 -4.493 1.529 -7.556 1.00 0.00 C -ATOM 59 OD1 ASP A 5 -4.442 0.625 -8.420 1.00 0.00 O -ATOM 60 OD2 ASP A 5 -4.668 2.684 -7.857 1.00 0.00 O -ATOM 61 C ASP A 5 -2.411 0.236 -5.362 1.00 0.00 C -ATOM 62 O ASP A 5 -1.721 -0.753 -4.942 1.00 0.00 O -ATOM 63 OXT ASP A 5 -1.889 1.366 -5.321 1.00 0.00 O +ATOM 1 N ASP A 1 -8.275 -2.577 2.987 1.00 0.00 N +ATOM 2 H ASP A 1 -8.870 -2.474 3.765 1.00 0.00 H +ATOM 3 H2 ASP A 1 -8.810 -2.285 2.160 1.00 0.00 H +ATOM 4 H3 ASP A 1 -7.479 -1.905 3.098 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.838 -4.010 2.795 1.00 0.00 C +ATOM 6 HA ASP A 1 -7.095 -4.175 3.595 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.943 -4.973 2.959 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -9.754 -4.774 2.263 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.523 -5.978 2.715 1.00 0.00 H +ATOM 10 CG ASP A 1 -9.468 -5.009 4.415 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -9.380 -3.966 5.099 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -9.914 -6.091 4.809 1.00 0.00 O +ATOM 13 C ASP A 1 -7.062 -4.220 1.455 1.00 0.00 C +ATOM 14 O ASP A 1 -6.109 -4.932 1.465 1.00 0.00 O +ATOM 15 N ASP A 2 -7.444 -3.480 0.431 1.00 0.00 N +ATOM 16 H ASP A 2 -8.308 -2.924 0.523 1.00 0.00 H +ATOM 17 CA ASP A 2 -6.950 -3.583 -0.951 1.00 0.00 C +ATOM 18 HA ASP A 2 -5.919 -3.857 -0.944 1.00 0.00 H +ATOM 19 CB ASP A 2 -7.649 -4.807 -1.588 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -7.456 -4.671 -2.689 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -7.187 -5.751 -1.291 1.00 0.00 H +ATOM 22 CG ASP A 2 -9.193 -4.961 -1.314 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -9.876 -4.146 -0.674 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -9.784 -5.988 -1.890 1.00 0.00 O +ATOM 25 C ASP A 2 -7.028 -2.277 -1.785 1.00 0.00 C +ATOM 26 O ASP A 2 -7.543 -2.180 -2.900 1.00 0.00 O +ATOM 27 N ASP A 3 -6.662 -1.201 -0.996 1.00 0.00 N +ATOM 28 H ASP A 3 -6.259 -1.382 -0.080 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.970 0.169 -1.354 1.00 0.00 C +ATOM 30 HA ASP A 3 -7.331 0.163 -2.378 1.00 0.00 H +ATOM 31 CB ASP A 3 -8.163 0.538 -0.422 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -8.355 1.545 -0.394 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -8.991 0.018 -0.878 1.00 0.00 H +ATOM 34 CG ASP A 3 -8.093 -0.019 1.046 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -6.972 -0.201 1.661 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -9.222 -0.425 1.564 1.00 0.00 O +ATOM 37 C ASP A 3 -5.855 1.188 -1.114 1.00 0.00 C +ATOM 38 O ASP A 3 -4.879 0.931 -0.436 1.00 0.00 O +ATOM 39 N ASP A 4 -6.023 2.368 -1.776 1.00 0.00 N +ATOM 40 H ASP A 4 -6.908 2.589 -2.210 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.079 3.458 -2.013 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.046 2.995 -2.010 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.376 4.171 -3.387 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -4.764 5.081 -3.419 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -5.027 3.498 -4.180 1.00 0.00 H +ATOM 46 CG ASP A 4 -6.839 4.569 -3.684 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -7.044 5.408 -4.613 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -7.806 3.918 -3.275 1.00 0.00 O +ATOM 49 C ASP A 4 -5.086 4.389 -0.789 1.00 0.00 C +ATOM 50 O ASP A 4 -5.273 5.583 -0.957 1.00 0.00 O +ATOM 51 N ASP A 5 -4.974 3.761 0.420 1.00 0.00 N +ATOM 52 H ASP A 5 -4.791 2.782 0.417 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.641 4.378 1.727 1.00 0.00 C +ATOM 54 HA ASP A 5 -4.044 5.218 1.527 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.941 4.804 2.483 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -6.585 5.342 1.684 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -6.516 3.849 2.858 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.690 5.883 3.597 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.647 6.499 3.771 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -6.650 6.065 4.415 1.00 0.00 O +ATOM 61 C ASP A 5 -3.711 3.497 2.552 1.00 0.00 C +ATOM 62 O ASP A 5 -2.560 3.229 2.232 1.00 0.00 O +ATOM 63 OXT ASP A 5 -4.242 2.829 3.489 1.00 0.00 O TER 64 ASP A 5 -ATOM 65 N GLN B 1 -0.123 0.967 -3.289 1.00 0.00 N -ATOM 66 H GLN B 1 -0.798 0.610 -3.988 1.00 0.00 H -ATOM 67 H2 GLN B 1 0.490 0.192 -3.076 1.00 0.00 H -ATOM 68 H3 GLN B 1 0.409 1.734 -3.808 1.00 0.00 H -ATOM 69 CA GLN B 1 -0.807 1.396 -2.061 1.00 0.00 C -ATOM 70 HA GLN B 1 -0.003 1.755 -1.494 1.00 0.00 H -ATOM 71 CB GLN B 1 -1.867 2.516 -2.328 1.00 0.00 C -ATOM 72 HB2 GLN B 1 -1.409 3.283 -3.022 1.00 0.00 H -ATOM 73 HB3 GLN B 1 -2.681 1.934 -2.715 1.00 0.00 H -ATOM 74 CG GLN B 1 -2.399 3.323 -1.112 1.00 0.00 C -ATOM 75 HG2 GLN B 1 -2.358 2.640 -0.257 1.00 0.00 H -ATOM 76 HG3 GLN B 1 -1.708 4.123 -0.812 1.00 0.00 H -ATOM 77 CD GLN B 1 -3.878 3.803 -1.140 1.00 0.00 C -ATOM 78 OE1 GLN B 1 -4.202 4.921 -0.823 1.00 0.00 O -ATOM 79 NE2 GLN B 1 -4.797 2.976 -1.452 1.00 0.00 N -ATOM 80 HE21 GLN B 1 -5.708 3.226 -1.465 1.00 0.00 H -ATOM 81 HE22 GLN B 1 -4.477 1.983 -1.631 1.00 0.00 H -ATOM 82 C GLN B 1 -1.411 0.237 -1.390 1.00 0.00 C -ATOM 83 O GLN B 1 -1.339 0.150 -0.174 1.00 0.00 O -ATOM 84 N GLN B 2 -1.819 -0.858 -2.064 1.00 0.00 N -ATOM 85 H GLN B 2 -1.996 -0.775 -3.031 1.00 0.00 H -ATOM 86 CA GLN B 2 -1.529 -2.274 -1.596 1.00 0.00 C -ATOM 87 HA GLN B 2 -2.323 -2.498 -0.825 1.00 0.00 H -ATOM 88 CB GLN B 2 -1.720 -3.156 -2.822 1.00 0.00 C -ATOM 89 HB2 GLN B 2 -2.625 -2.839 -3.341 1.00 0.00 H -ATOM 90 HB3 GLN B 2 -0.946 -2.838 -3.471 1.00 0.00 H -ATOM 91 CG GLN B 2 -1.771 -4.662 -2.792 1.00 0.00 C -ATOM 92 HG2 GLN B 2 -0.968 -5.032 -2.120 1.00 0.00 H -ATOM 93 HG3 GLN B 2 -2.749 -4.983 -2.398 1.00 0.00 H -ATOM 94 CD GLN B 2 -1.700 -5.227 -4.168 1.00 0.00 C -ATOM 95 OE1 GLN B 2 -1.546 -6.397 -4.335 1.00 0.00 O -ATOM 96 NE2 GLN B 2 -1.527 -4.472 -5.224 1.00 0.00 N -ATOM 97 HE21 GLN B 2 -1.404 -4.907 -6.130 1.00 0.00 H -ATOM 98 HE22 GLN B 2 -1.520 -3.426 -5.073 1.00 0.00 H -ATOM 99 C GLN B 2 -0.127 -2.406 -0.958 1.00 0.00 C -ATOM 100 O GLN B 2 0.759 -1.580 -1.183 1.00 0.00 O -ATOM 101 N GLN B 3 0.137 -3.498 -0.320 1.00 0.00 N -ATOM 102 H GLN B 3 -0.661 -4.061 -0.125 1.00 0.00 H -ATOM 103 CA GLN B 3 1.552 -3.952 -0.083 1.00 0.00 C -ATOM 104 HA GLN B 3 2.046 -3.161 0.370 1.00 0.00 H -ATOM 105 CB GLN B 3 1.424 -5.090 0.914 1.00 0.00 C -ATOM 106 HB2 GLN B 3 0.979 -4.586 1.813 1.00 0.00 H -ATOM 107 HB3 GLN B 3 0.792 -5.900 0.482 1.00 0.00 H -ATOM 108 CG GLN B 3 2.770 -5.783 1.179 1.00 0.00 C -ATOM 109 HG2 GLN B 3 2.987 -6.431 0.361 1.00 0.00 H -ATOM 110 HG3 GLN B 3 3.639 -5.142 1.455 1.00 0.00 H -ATOM 111 CD GLN B 3 2.777 -6.750 2.338 1.00 0.00 C -ATOM 112 OE1 GLN B 3 3.352 -7.825 2.281 1.00 0.00 O -ATOM 113 NE2 GLN B 3 2.174 -6.417 3.430 1.00 0.00 N -ATOM 114 HE21 GLN B 3 2.380 -6.884 4.245 1.00 0.00 H -ATOM 115 HE22 GLN B 3 1.691 -5.506 3.498 1.00 0.00 H -ATOM 116 C GLN B 3 2.229 -4.379 -1.436 1.00 0.00 C -ATOM 117 O GLN B 3 2.421 -5.583 -1.701 1.00 0.00 O -ATOM 118 N GLN B 4 2.616 -3.366 -2.196 1.00 0.00 N -ATOM 119 H GLN B 4 2.703 -2.441 -1.784 1.00 0.00 H -ATOM 120 CA GLN B 4 3.125 -3.407 -3.513 1.00 0.00 C -ATOM 121 HA GLN B 4 4.072 -3.972 -3.591 1.00 0.00 H -ATOM 122 CB GLN B 4 2.141 -4.120 -4.500 1.00 0.00 C -ATOM 123 HB2 GLN B 4 1.895 -5.080 -4.032 1.00 0.00 H -ATOM 124 HB3 GLN B 4 1.200 -3.537 -4.536 1.00 0.00 H -ATOM 125 CG GLN B 4 2.564 -4.218 -5.970 1.00 0.00 C -ATOM 126 HG2 GLN B 4 3.623 -3.928 -6.202 1.00 0.00 H -ATOM 127 HG3 GLN B 4 2.482 -5.276 -6.207 1.00 0.00 H -ATOM 128 CD GLN B 4 1.721 -3.487 -7.060 1.00 0.00 C -ATOM 129 OE1 GLN B 4 1.242 -4.087 -7.983 1.00 0.00 O -ATOM 130 NE2 GLN B 4 1.437 -2.189 -6.921 1.00 0.00 N -ATOM 131 HE21 GLN B 4 0.765 -1.837 -7.529 1.00 0.00 H -ATOM 132 HE22 GLN B 4 1.751 -1.701 -6.087 1.00 0.00 H -ATOM 133 C GLN B 4 3.436 -2.078 -4.029 1.00 0.00 C -ATOM 134 O GLN B 4 2.445 -1.326 -4.267 1.00 0.00 O -ATOM 135 N GLN B 5 4.641 -1.812 -4.493 1.00 0.00 N -ATOM 136 H GLN B 5 5.322 -2.474 -4.300 1.00 0.00 H -ATOM 137 CA GLN B 5 5.121 -0.497 -5.081 1.00 0.00 C -ATOM 138 HA GLN B 5 4.314 -0.053 -5.548 1.00 0.00 H -ATOM 139 CB GLN B 5 5.543 0.525 -4.049 1.00 0.00 C -ATOM 140 HB2 GLN B 5 6.597 0.429 -3.754 1.00 0.00 H -ATOM 141 HB3 GLN B 5 5.573 1.479 -4.533 1.00 0.00 H -ATOM 142 CG GLN B 5 4.735 0.614 -2.720 1.00 0.00 C -ATOM 143 HG2 GLN B 5 4.517 -0.355 -2.199 1.00 0.00 H -ATOM 144 HG3 GLN B 5 5.364 1.034 -1.998 1.00 0.00 H -ATOM 145 CD GLN B 5 3.479 1.441 -2.514 1.00 0.00 C -ATOM 146 OE1 GLN B 5 3.055 2.268 -3.264 1.00 0.00 O -ATOM 147 NE2 GLN B 5 2.940 1.166 -1.339 1.00 0.00 N -ATOM 148 HE21 GLN B 5 2.310 1.827 -0.926 1.00 0.00 H -ATOM 149 HE22 GLN B 5 3.288 0.471 -0.751 1.00 0.00 H -ATOM 150 C GLN B 5 6.177 -0.710 -6.229 1.00 0.00 C -ATOM 151 O GLN B 5 6.725 -1.847 -6.435 1.00 0.00 O -ATOM 152 OXT GLN B 5 6.358 0.241 -7.011 1.00 0.00 O +ATOM 65 N GLN B 1 -4.401 0.415 2.133 1.00 0.00 N +ATOM 66 H GLN B 1 -3.922 1.287 2.242 1.00 0.00 H +ATOM 67 H2 GLN B 1 -5.430 0.366 2.251 1.00 0.00 H +ATOM 68 H3 GLN B 1 -4.296 0.157 1.113 1.00 0.00 H +ATOM 69 CA GLN B 1 -3.759 -0.690 2.805 1.00 0.00 C +ATOM 70 HA GLN B 1 -2.769 -0.702 2.356 1.00 0.00 H +ATOM 71 CB GLN B 1 -3.514 -0.212 4.272 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -4.211 0.495 4.659 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -3.481 -1.030 5.011 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.170 0.576 4.424 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -1.309 -0.148 4.606 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.850 1.137 3.508 1.00 0.00 H +ATOM 77 CD GLN B 1 -2.105 1.532 5.593 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -1.654 1.263 6.668 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -2.310 2.803 5.394 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -2.292 3.501 6.133 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -2.721 3.025 4.447 1.00 0.00 H +ATOM 82 C GLN B 1 -4.510 -1.980 2.671 1.00 0.00 C +ATOM 83 O GLN B 1 -5.518 -2.184 3.329 1.00 0.00 O +ATOM 84 N GLN B 2 -4.227 -2.891 1.774 1.00 0.00 N +ATOM 85 H GLN B 2 -4.844 -3.654 1.792 1.00 0.00 H +ATOM 86 CA GLN B 2 -3.015 -3.011 0.904 1.00 0.00 C +ATOM 87 HA GLN B 2 -2.269 -2.787 1.563 1.00 0.00 H +ATOM 88 CB GLN B 2 -2.748 -4.441 0.335 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.888 -5.142 1.185 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -3.442 -4.628 -0.486 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.262 -4.508 -0.102 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -1.031 -3.823 -0.944 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -0.619 -4.308 0.674 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.957 -5.855 -0.667 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.523 -6.902 -0.326 1.00 0.00 O +ATOM 96 NE2 GLN B 2 0.073 -5.966 -1.520 1.00 0.00 N +ATOM 97 HE21 GLN B 2 0.283 -6.840 -1.829 1.00 0.00 H +ATOM 98 HE22 GLN B 2 0.728 -5.250 -1.589 1.00 0.00 H +ATOM 99 C GLN B 2 -2.936 -1.919 -0.188 1.00 0.00 C +ATOM 100 O GLN B 2 -3.651 -1.991 -1.155 1.00 0.00 O +ATOM 101 N GLN B 3 -2.185 -0.848 0.046 1.00 0.00 N +ATOM 102 H GLN B 3 -1.681 -0.921 0.959 1.00 0.00 H +ATOM 103 CA GLN B 3 -1.765 0.131 -0.914 1.00 0.00 C +ATOM 104 HA GLN B 3 -2.620 0.674 -1.261 1.00 0.00 H +ATOM 105 CB GLN B 3 -0.747 1.123 -0.238 1.00 0.00 C +ATOM 106 HB2 GLN B 3 -1.120 1.287 0.757 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.197 0.633 -0.104 1.00 0.00 H +ATOM 108 CG GLN B 3 -0.703 2.417 -1.026 1.00 0.00 C +ATOM 109 HG2 GLN B 3 -0.258 2.225 -2.009 1.00 0.00 H +ATOM 110 HG3 GLN B 3 -1.715 2.812 -1.060 1.00 0.00 H +ATOM 111 CD GLN B 3 0.156 3.478 -0.407 1.00 0.00 C +ATOM 112 OE1 GLN B 3 1.195 3.894 -0.959 1.00 0.00 O +ATOM 113 NE2 GLN B 3 -0.072 3.672 0.850 1.00 0.00 N +ATOM 114 HE21 GLN B 3 0.625 4.162 1.340 1.00 0.00 H +ATOM 115 HE22 GLN B 3 -1.010 3.500 1.294 1.00 0.00 H +ATOM 116 C GLN B 3 -1.003 -0.578 -2.062 1.00 0.00 C +ATOM 117 O GLN B 3 -0.200 -1.449 -1.787 1.00 0.00 O +ATOM 118 N GLN B 4 -1.262 -0.219 -3.286 1.00 0.00 N +ATOM 119 H GLN B 4 -1.902 0.526 -3.512 1.00 0.00 H +ATOM 120 CA GLN B 4 -0.793 -0.856 -4.512 1.00 0.00 C +ATOM 121 HA GLN B 4 0.127 -1.369 -4.277 1.00 0.00 H +ATOM 122 CB GLN B 4 -1.727 -1.967 -4.899 1.00 0.00 C +ATOM 123 HB2 GLN B 4 -1.963 -2.552 -3.992 1.00 0.00 H +ATOM 124 HB3 GLN B 4 -2.636 -1.608 -5.321 1.00 0.00 H +ATOM 125 CG GLN B 4 -1.126 -2.942 -5.877 1.00 0.00 C +ATOM 126 HG2 GLN B 4 -1.886 -3.270 -6.620 1.00 0.00 H +ATOM 127 HG3 GLN B 4 -0.387 -2.514 -6.496 1.00 0.00 H +ATOM 128 CD GLN B 4 -0.590 -4.158 -5.256 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.711 -5.249 -5.744 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.308 -3.997 -4.317 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.782 -4.886 -3.908 1.00 0.00 H +ATOM 132 HE22 GLN B 4 0.501 -3.087 -3.929 1.00 0.00 H +ATOM 133 C GLN B 4 -0.532 0.139 -5.631 1.00 0.00 C +ATOM 134 O GLN B 4 -1.382 0.996 -5.871 1.00 0.00 O +ATOM 135 N GLN B 5 0.625 0.029 -6.314 1.00 0.00 N +ATOM 136 H GLN B 5 1.099 -0.903 -6.277 1.00 0.00 H +ATOM 137 CA GLN B 5 1.182 0.865 -7.336 1.00 0.00 C +ATOM 138 HA GLN B 5 0.301 1.337 -7.784 1.00 0.00 H +ATOM 139 CB GLN B 5 1.980 1.915 -6.594 1.00 0.00 C +ATOM 140 HB2 GLN B 5 2.551 2.557 -7.280 1.00 0.00 H +ATOM 141 HB3 GLN B 5 1.207 2.547 -6.114 1.00 0.00 H +ATOM 142 CG GLN B 5 2.790 1.479 -5.335 1.00 0.00 C +ATOM 143 HG2 GLN B 5 2.398 0.604 -4.925 1.00 0.00 H +ATOM 144 HG3 GLN B 5 3.754 1.269 -5.748 1.00 0.00 H +ATOM 145 CD GLN B 5 2.862 2.686 -4.339 1.00 0.00 C +ATOM 146 OE1 GLN B 5 2.852 3.867 -4.754 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.912 2.467 -3.049 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.709 3.239 -2.401 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.002 1.520 -2.664 1.00 0.00 H +ATOM 150 C GLN B 5 1.959 0.201 -8.550 1.00 0.00 C +ATOM 151 O GLN B 5 2.112 -1.043 -8.510 1.00 0.00 O +ATOM 152 OXT GLN B 5 2.255 0.935 -9.534 1.00 0.00 O TER 153 GLN B 5 -ATOM 154 N GLU C 1 0.634 0.363 1.788 1.00 0.00 N -ATOM 155 H GLU C 1 -0.108 -0.014 1.244 1.00 0.00 H -ATOM 156 H2 GLU C 1 1.418 0.028 1.275 1.00 0.00 H -ATOM 157 H3 GLU C 1 0.659 1.365 1.690 1.00 0.00 H -ATOM 158 CA GLU C 1 0.613 -0.008 3.208 1.00 0.00 C -ATOM 159 HA GLU C 1 -0.249 0.430 3.720 1.00 0.00 H -ATOM 160 CB GLU C 1 0.555 -1.574 3.423 1.00 0.00 C -ATOM 161 HB2 GLU C 1 -0.474 -1.878 3.469 1.00 0.00 H -ATOM 162 HB3 GLU C 1 1.142 -1.981 2.619 1.00 0.00 H -ATOM 163 CG GLU C 1 1.281 -1.975 4.693 1.00 0.00 C -ATOM 164 HG2 GLU C 1 2.281 -1.644 4.753 1.00 0.00 H -ATOM 165 HG3 GLU C 1 0.673 -1.505 5.506 1.00 0.00 H -ATOM 166 CD GLU C 1 1.250 -3.521 4.938 1.00 0.00 C -ATOM 167 OE1 GLU C 1 2.027 -4.044 5.767 1.00 0.00 O -ATOM 168 OE2 GLU C 1 0.644 -4.314 4.199 1.00 0.00 O -ATOM 169 C GLU C 1 1.852 0.626 3.866 1.00 0.00 C -ATOM 170 O GLU C 1 1.781 1.109 4.957 1.00 0.00 O -ATOM 171 N GLU C 2 2.977 0.499 3.171 1.00 0.00 N -ATOM 172 H GLU C 2 2.902 0.173 2.206 1.00 0.00 H -ATOM 173 CA GLU C 2 4.385 0.794 3.465 1.00 0.00 C -ATOM 174 HA GLU C 2 4.494 0.838 4.591 1.00 0.00 H -ATOM 175 CB GLU C 2 5.220 -0.312 2.878 1.00 0.00 C -ATOM 176 HB2 GLU C 2 6.275 -0.251 3.272 1.00 0.00 H -ATOM 177 HB3 GLU C 2 4.803 -1.207 3.348 1.00 0.00 H -ATOM 178 CG GLU C 2 5.367 -0.497 1.354 1.00 0.00 C -ATOM 179 HG2 GLU C 2 5.437 0.486 0.887 1.00 0.00 H -ATOM 180 HG3 GLU C 2 6.275 -1.113 1.156 1.00 0.00 H -ATOM 181 CD GLU C 2 4.214 -1.207 0.609 1.00 0.00 C -ATOM 182 OE1 GLU C 2 4.401 -2.087 -0.278 1.00 0.00 O -ATOM 183 OE2 GLU C 2 3.080 -0.676 0.725 1.00 0.00 O -ATOM 184 C GLU C 2 4.903 2.241 3.049 1.00 0.00 C -ATOM 185 O GLU C 2 6.120 2.428 3.024 1.00 0.00 O -ATOM 186 N GLU C 3 3.951 3.145 2.669 1.00 0.00 N -ATOM 187 H GLU C 3 2.956 2.927 2.797 1.00 0.00 H -ATOM 188 CA GLU C 3 4.323 4.483 2.219 1.00 0.00 C -ATOM 189 HA GLU C 3 5.086 4.387 1.426 1.00 0.00 H -ATOM 190 CB GLU C 3 3.102 5.276 1.693 1.00 0.00 C -ATOM 191 HB2 GLU C 3 2.363 5.506 2.456 1.00 0.00 H -ATOM 192 HB3 GLU C 3 3.430 6.119 1.177 1.00 0.00 H -ATOM 193 CG GLU C 3 2.438 4.488 0.526 1.00 0.00 C -ATOM 194 HG2 GLU C 3 1.752 5.081 -0.078 1.00 0.00 H -ATOM 195 HG3 GLU C 3 3.211 4.042 -0.097 1.00 0.00 H -ATOM 196 CD GLU C 3 1.527 3.308 1.018 1.00 0.00 C -ATOM 197 OE1 GLU C 3 1.051 2.570 0.053 1.00 0.00 O -ATOM 198 OE2 GLU C 3 1.292 2.894 2.156 1.00 0.00 O -ATOM 199 C GLU C 3 5.071 5.227 3.336 1.00 0.00 C -ATOM 200 O GLU C 3 4.525 5.436 4.426 1.00 0.00 O -ATOM 201 N GLU C 4 6.181 5.840 2.951 1.00 0.00 N -ATOM 202 H GLU C 4 6.424 5.731 2.019 1.00 0.00 H -ATOM 203 CA GLU C 4 6.912 6.906 3.680 1.00 0.00 C -ATOM 204 HA GLU C 4 6.328 7.231 4.525 1.00 0.00 H -ATOM 205 CB GLU C 4 8.209 6.136 4.355 1.00 0.00 C -ATOM 206 HB2 GLU C 4 7.825 5.310 5.015 1.00 0.00 H -ATOM 207 HB3 GLU C 4 8.896 5.711 3.588 1.00 0.00 H -ATOM 208 CG GLU C 4 8.960 7.074 5.309 1.00 0.00 C -ATOM 209 HG2 GLU C 4 9.409 7.793 4.638 1.00 0.00 H -ATOM 210 HG3 GLU C 4 8.350 7.681 6.004 1.00 0.00 H -ATOM 211 CD GLU C 4 10.062 6.331 6.141 1.00 0.00 C -ATOM 212 OE1 GLU C 4 9.868 6.315 7.400 1.00 0.00 O -ATOM 213 OE2 GLU C 4 11.044 5.885 5.538 1.00 0.00 O -ATOM 214 C GLU C 4 7.139 8.089 2.756 1.00 0.00 C -ATOM 215 O GLU C 4 7.200 7.838 1.521 1.00 0.00 O -ATOM 216 N GLU C 5 7.300 9.337 3.203 1.00 0.00 N -ATOM 217 H GLU C 5 7.260 9.438 4.175 1.00 0.00 H -ATOM 218 CA GLU C 5 7.501 10.520 2.383 1.00 0.00 C -ATOM 219 HA GLU C 5 8.167 10.299 1.577 1.00 0.00 H -ATOM 220 CB GLU C 5 6.084 11.058 1.978 1.00 0.00 C -ATOM 221 HB2 GLU C 5 5.528 10.291 1.380 1.00 0.00 H -ATOM 222 HB3 GLU C 5 5.522 11.221 2.867 1.00 0.00 H -ATOM 223 CG GLU C 5 6.215 12.328 1.148 1.00 0.00 C -ATOM 224 HG2 GLU C 5 7.055 12.946 1.555 1.00 0.00 H -ATOM 225 HG3 GLU C 5 6.555 11.965 0.132 1.00 0.00 H -ATOM 226 CD GLU C 5 4.899 13.149 0.807 1.00 0.00 C -ATOM 227 OE1 GLU C 5 3.926 13.196 1.587 1.00 0.00 O -ATOM 228 OE2 GLU C 5 4.966 13.843 -0.250 1.00 0.00 O -ATOM 229 C GLU C 5 8.288 11.640 3.130 1.00 0.00 C -ATOM 230 O GLU C 5 7.812 12.070 4.183 1.00 0.00 O -ATOM 231 OXT GLU C 5 9.419 11.920 2.657 1.00 0.00 O +ATOM 154 N GLU C 1 1.696 -1.749 0.601 1.00 0.00 N +ATOM 155 H GLU C 1 0.765 -1.670 1.038 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.503 -2.433 -0.147 1.00 0.00 H +ATOM 157 H3 GLU C 1 1.980 -0.863 0.142 1.00 0.00 H +ATOM 158 CA GLU C 1 2.713 -2.234 1.533 1.00 0.00 C +ATOM 159 HA GLU C 1 3.278 -1.403 1.943 1.00 0.00 H +ATOM 160 CB GLU C 1 2.132 -3.155 2.747 1.00 0.00 C +ATOM 161 HB2 GLU C 1 1.626 -3.940 2.273 1.00 0.00 H +ATOM 162 HB3 GLU C 1 3.019 -3.495 3.299 1.00 0.00 H +ATOM 163 CG GLU C 1 1.282 -2.343 3.697 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.267 -2.833 4.686 1.00 0.00 H +ATOM 165 HG3 GLU C 1 1.700 -1.331 3.807 1.00 0.00 H +ATOM 166 CD GLU C 1 -0.188 -2.245 3.308 1.00 0.00 C +ATOM 167 OE1 GLU C 1 -0.434 -1.668 2.239 1.00 0.00 O +ATOM 168 OE2 GLU C 1 -1.044 -2.852 3.975 1.00 0.00 O +ATOM 169 C GLU C 1 3.799 -2.953 0.686 1.00 0.00 C +ATOM 170 O GLU C 1 4.286 -4.006 1.079 1.00 0.00 O +ATOM 171 N GLU C 2 4.269 -2.327 -0.360 1.00 0.00 N +ATOM 172 H GLU C 2 4.003 -1.435 -0.726 1.00 0.00 H +ATOM 173 CA GLU C 2 5.520 -2.754 -1.070 1.00 0.00 C +ATOM 174 HA GLU C 2 6.008 -3.540 -0.523 1.00 0.00 H +ATOM 175 CB GLU C 2 5.119 -3.391 -2.452 1.00 0.00 C +ATOM 176 HB2 GLU C 2 5.758 -3.054 -3.283 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.309 -4.471 -2.333 1.00 0.00 H +ATOM 178 CG GLU C 2 3.659 -3.192 -2.976 1.00 0.00 C +ATOM 179 HG2 GLU C 2 3.369 -2.156 -2.882 1.00 0.00 H +ATOM 180 HG3 GLU C 2 3.677 -3.321 -4.057 1.00 0.00 H +ATOM 181 CD GLU C 2 2.599 -4.117 -2.355 1.00 0.00 C +ATOM 182 OE1 GLU C 2 2.479 -5.302 -2.765 1.00 0.00 O +ATOM 183 OE2 GLU C 2 1.805 -3.720 -1.509 1.00 0.00 O +ATOM 184 C GLU C 2 6.409 -1.537 -1.198 1.00 0.00 C +ATOM 185 O GLU C 2 7.575 -1.702 -1.621 1.00 0.00 O +ATOM 186 N GLU C 3 5.909 -0.356 -0.912 1.00 0.00 N +ATOM 187 H GLU C 3 4.915 -0.217 -0.826 1.00 0.00 H +ATOM 188 CA GLU C 3 6.600 0.917 -0.614 1.00 0.00 C +ATOM 189 HA GLU C 3 7.361 1.062 -1.377 1.00 0.00 H +ATOM 190 CB GLU C 3 5.651 2.075 -0.730 1.00 0.00 C +ATOM 191 HB2 GLU C 3 6.287 2.921 -0.443 1.00 0.00 H +ATOM 192 HB3 GLU C 3 5.220 2.295 -1.738 1.00 0.00 H +ATOM 193 CG GLU C 3 4.409 2.094 0.240 1.00 0.00 C +ATOM 194 HG2 GLU C 3 4.763 2.049 1.273 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.797 3.014 0.116 1.00 0.00 H +ATOM 196 CD GLU C 3 3.347 0.981 0.047 1.00 0.00 C +ATOM 197 OE1 GLU C 3 2.574 0.758 1.018 1.00 0.00 O +ATOM 198 OE2 GLU C 3 3.317 0.411 -1.061 1.00 0.00 O +ATOM 199 C GLU C 3 7.347 0.811 0.726 1.00 0.00 C +ATOM 200 O GLU C 3 6.857 0.101 1.613 1.00 0.00 O +ATOM 201 N GLU C 4 8.500 1.382 0.909 1.00 0.00 N +ATOM 202 H GLU C 4 8.929 1.979 0.231 1.00 0.00 H +ATOM 203 CA GLU C 4 9.381 1.154 2.084 1.00 0.00 C +ATOM 204 HA GLU C 4 8.856 0.951 2.973 1.00 0.00 H +ATOM 205 CB GLU C 4 10.286 -0.098 1.944 1.00 0.00 C +ATOM 206 HB2 GLU C 4 9.561 -0.940 2.073 1.00 0.00 H +ATOM 207 HB3 GLU C 4 10.711 -0.044 1.010 1.00 0.00 H +ATOM 208 CG GLU C 4 11.338 -0.340 3.057 1.00 0.00 C +ATOM 209 HG2 GLU C 4 12.134 0.411 3.003 1.00 0.00 H +ATOM 210 HG3 GLU C 4 10.845 -0.361 4.050 1.00 0.00 H +ATOM 211 CD GLU C 4 12.160 -1.659 2.921 1.00 0.00 C +ATOM 212 OE1 GLU C 4 12.909 -1.976 3.913 1.00 0.00 O +ATOM 213 OE2 GLU C 4 12.112 -2.366 1.923 1.00 0.00 O +ATOM 214 C GLU C 4 10.313 2.463 2.236 1.00 0.00 C +ATOM 215 O GLU C 4 10.825 2.866 1.205 1.00 0.00 O +ATOM 216 N GLU C 5 10.615 2.927 3.439 1.00 0.00 N +ATOM 217 H GLU C 5 10.167 2.562 4.273 1.00 0.00 H +ATOM 218 CA GLU C 5 11.433 4.166 3.736 1.00 0.00 C +ATOM 219 HA GLU C 5 12.197 4.245 2.938 1.00 0.00 H +ATOM 220 CB GLU C 5 10.462 5.395 3.831 1.00 0.00 C +ATOM 221 HB2 GLU C 5 9.623 5.364 3.114 1.00 0.00 H +ATOM 222 HB3 GLU C 5 9.958 5.397 4.804 1.00 0.00 H +ATOM 223 CG GLU C 5 11.068 6.832 3.765 1.00 0.00 C +ATOM 224 HG2 GLU C 5 11.872 6.835 4.525 1.00 0.00 H +ATOM 225 HG3 GLU C 5 11.574 6.978 2.785 1.00 0.00 H +ATOM 226 CD GLU C 5 10.125 8.047 3.998 1.00 0.00 C +ATOM 227 OE1 GLU C 5 9.043 7.998 3.353 1.00 0.00 O +ATOM 228 OE2 GLU C 5 10.609 9.063 4.561 1.00 0.00 O +ATOM 229 C GLU C 5 12.239 4.195 5.050 1.00 0.00 C +ATOM 230 O GLU C 5 11.666 3.791 6.119 1.00 0.00 O +ATOM 231 OXT GLU C 5 13.401 4.509 5.017 1.00 0.00 O TER 232 GLU C 5 ENDMDL MODEL 4 -ATOM 1 N ASP A 1 -6.317 -4.542 2.081 1.00 0.00 N -ATOM 2 H ASP A 1 -5.857 -5.376 2.472 1.00 0.00 H -ATOM 3 H2 ASP A 1 -6.108 -3.715 2.637 1.00 0.00 H -ATOM 4 H3 ASP A 1 -5.976 -4.389 1.142 1.00 0.00 H -ATOM 5 CA ASP A 1 -7.733 -4.888 2.233 1.00 0.00 C -ATOM 6 HA ASP A 1 -7.870 -5.891 1.846 1.00 0.00 H -ATOM 7 CB ASP A 1 -8.248 -5.014 3.668 1.00 0.00 C -ATOM 8 HB2 ASP A 1 -7.957 -4.120 4.176 1.00 0.00 H -ATOM 9 HB3 ASP A 1 -9.336 -5.008 3.583 1.00 0.00 H -ATOM 10 CG ASP A 1 -7.805 -6.313 4.422 1.00 0.00 C -ATOM 11 OD1 ASP A 1 -8.510 -6.688 5.347 1.00 0.00 O -ATOM 12 OD2 ASP A 1 -6.898 -6.967 3.927 1.00 0.00 O -ATOM 13 C ASP A 1 -8.577 -3.928 1.413 1.00 0.00 C -ATOM 14 O ASP A 1 -8.904 -4.292 0.308 1.00 0.00 O -ATOM 15 N ASP A 2 -8.953 -2.739 1.917 1.00 0.00 N -ATOM 16 H ASP A 2 -8.312 -2.314 2.645 1.00 0.00 H -ATOM 17 CA ASP A 2 -9.691 -1.734 1.075 1.00 0.00 C -ATOM 18 HA ASP A 2 -10.240 -2.161 0.321 1.00 0.00 H -ATOM 19 CB ASP A 2 -10.496 -0.805 2.009 1.00 0.00 C -ATOM 20 HB2 ASP A 2 -9.791 -0.269 2.657 1.00 0.00 H -ATOM 21 HB3 ASP A 2 -10.978 -0.022 1.435 1.00 0.00 H -ATOM 22 CG ASP A 2 -11.627 -1.348 2.840 1.00 0.00 C -ATOM 23 OD1 ASP A 2 -12.304 -2.263 2.434 1.00 0.00 O -ATOM 24 OD2 ASP A 2 -11.965 -0.800 3.875 1.00 0.00 O -ATOM 25 C ASP A 2 -8.618 -0.814 0.312 1.00 0.00 C -ATOM 26 O ASP A 2 -8.978 0.022 -0.546 1.00 0.00 O -ATOM 27 N ASP A 3 -7.313 -1.028 0.703 1.00 0.00 N -ATOM 28 H ASP A 3 -7.089 -1.794 1.363 1.00 0.00 H -ATOM 29 CA ASP A 3 -6.143 -0.218 0.463 1.00 0.00 C -ATOM 30 HA ASP A 3 -6.349 0.806 0.496 1.00 0.00 H -ATOM 31 CB ASP A 3 -5.118 -0.624 1.528 1.00 0.00 C -ATOM 32 HB2 ASP A 3 -4.624 -1.533 1.180 1.00 0.00 H -ATOM 33 HB3 ASP A 3 -4.423 0.234 1.589 1.00 0.00 H -ATOM 34 CG ASP A 3 -5.703 -0.951 2.900 1.00 0.00 C -ATOM 35 OD1 ASP A 3 -5.389 -0.177 3.817 1.00 0.00 O -ATOM 36 OD2 ASP A 3 -6.357 -2.029 3.060 1.00 0.00 O -ATOM 37 C ASP A 3 -5.487 -0.500 -0.866 1.00 0.00 C -ATOM 38 O ASP A 3 -4.574 0.226 -1.260 1.00 0.00 O -ATOM 39 N ASP A 4 -5.928 -1.453 -1.645 1.00 0.00 N -ATOM 40 H ASP A 4 -6.728 -1.917 -1.233 1.00 0.00 H -ATOM 41 CA ASP A 4 -5.020 -2.211 -2.564 1.00 0.00 C -ATOM 42 HA ASP A 4 -4.091 -2.103 -2.093 1.00 0.00 H -ATOM 43 CB ASP A 4 -5.490 -3.704 -2.549 1.00 0.00 C -ATOM 44 HB2 ASP A 4 -6.559 -3.694 -2.665 1.00 0.00 H -ATOM 45 HB3 ASP A 4 -5.025 -4.259 -3.419 1.00 0.00 H -ATOM 46 CG ASP A 4 -5.182 -4.387 -1.195 1.00 0.00 C -ATOM 47 OD1 ASP A 4 -4.228 -3.935 -0.537 1.00 0.00 O -ATOM 48 OD2 ASP A 4 -5.759 -5.483 -0.923 1.00 0.00 O -ATOM 49 C ASP A 4 -4.816 -1.648 -3.970 1.00 0.00 C -ATOM 50 O ASP A 4 -5.017 -2.363 -4.969 1.00 0.00 O -ATOM 51 N ASP A 5 -4.451 -0.344 -4.023 1.00 0.00 N -ATOM 52 H ASP A 5 -4.206 0.088 -3.149 1.00 0.00 H -ATOM 53 CA ASP A 5 -3.997 0.298 -5.229 1.00 0.00 C -ATOM 54 HA ASP A 5 -3.978 -0.308 -6.139 1.00 0.00 H -ATOM 55 CB ASP A 5 -5.008 1.405 -5.510 1.00 0.00 C -ATOM 56 HB2 ASP A 5 -5.974 1.080 -5.051 1.00 0.00 H -ATOM 57 HB3 ASP A 5 -4.704 2.204 -4.876 1.00 0.00 H -ATOM 58 CG ASP A 5 -5.292 1.859 -6.981 1.00 0.00 C -ATOM 59 OD1 ASP A 5 -4.559 1.513 -7.953 1.00 0.00 O -ATOM 60 OD2 ASP A 5 -6.334 2.509 -7.148 1.00 0.00 O -ATOM 61 C ASP A 5 -2.491 0.774 -5.171 1.00 0.00 C -ATOM 62 O ASP A 5 -1.647 -0.114 -4.849 1.00 0.00 O -ATOM 63 OXT ASP A 5 -2.079 1.950 -5.219 1.00 0.00 O +ATOM 1 N ASP A 1 -8.100 -2.452 2.938 1.00 0.00 N +ATOM 2 H ASP A 1 -8.466 -2.338 3.842 1.00 0.00 H +ATOM 3 H2 ASP A 1 -8.840 -2.223 2.258 1.00 0.00 H +ATOM 4 H3 ASP A 1 -7.279 -1.840 2.775 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.650 -3.861 2.717 1.00 0.00 C +ATOM 6 HA ASP A 1 -6.893 -4.068 3.543 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.806 -4.892 2.849 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -9.581 -4.597 2.134 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.536 -5.910 2.648 1.00 0.00 H +ATOM 10 CG ASP A 1 -9.433 -4.893 4.259 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -9.422 -3.904 5.031 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -10.009 -5.926 4.617 1.00 0.00 O +ATOM 13 C ASP A 1 -6.925 -4.041 1.318 1.00 0.00 C +ATOM 14 O ASP A 1 -5.968 -4.756 1.251 1.00 0.00 O +ATOM 15 N ASP A 2 -7.439 -3.436 0.270 1.00 0.00 N +ATOM 16 H ASP A 2 -8.269 -2.853 0.412 1.00 0.00 H +ATOM 17 CA ASP A 2 -7.139 -3.589 -1.163 1.00 0.00 C +ATOM 18 HA ASP A 2 -5.998 -3.772 -1.251 1.00 0.00 H +ATOM 19 CB ASP A 2 -7.711 -4.871 -1.750 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -7.509 -4.844 -2.838 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -7.233 -5.692 -1.227 1.00 0.00 H +ATOM 22 CG ASP A 2 -9.169 -5.171 -1.507 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -9.792 -4.197 -0.928 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -9.574 -6.353 -1.736 1.00 0.00 O +ATOM 25 C ASP A 2 -7.255 -2.205 -1.964 1.00 0.00 C +ATOM 26 O ASP A 2 -7.791 -2.171 -3.046 1.00 0.00 O +ATOM 27 N ASP A 3 -6.724 -1.190 -1.347 1.00 0.00 N +ATOM 28 H ASP A 3 -6.214 -1.402 -0.465 1.00 0.00 H +ATOM 29 CA ASP A 3 -7.140 0.265 -1.425 1.00 0.00 C +ATOM 30 HA ASP A 3 -7.637 0.542 -2.381 1.00 0.00 H +ATOM 31 CB ASP A 3 -8.164 0.516 -0.370 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -8.301 1.584 -0.270 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -9.062 0.143 -0.903 1.00 0.00 H +ATOM 34 CG ASP A 3 -8.114 -0.258 0.928 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -7.046 -0.431 1.572 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -9.172 -0.658 1.446 1.00 0.00 O +ATOM 37 C ASP A 3 -5.926 1.208 -1.234 1.00 0.00 C +ATOM 38 O ASP A 3 -4.910 0.840 -0.607 1.00 0.00 O +ATOM 39 N ASP A 4 -6.144 2.380 -1.901 1.00 0.00 N +ATOM 40 H ASP A 4 -7.062 2.570 -2.242 1.00 0.00 H +ATOM 41 CA ASP A 4 -5.210 3.453 -2.147 1.00 0.00 C +ATOM 42 HA ASP A 4 -4.223 2.995 -2.226 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.270 4.232 -3.520 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -4.645 5.147 -3.618 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -4.894 3.587 -4.300 1.00 0.00 H +ATOM 46 CG ASP A 4 -6.699 4.549 -3.997 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -6.875 5.327 -4.967 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -7.687 4.093 -3.391 1.00 0.00 O +ATOM 49 C ASP A 4 -5.025 4.385 -0.924 1.00 0.00 C +ATOM 50 O ASP A 4 -5.007 5.607 -1.042 1.00 0.00 O +ATOM 51 N ASP A 5 -4.884 3.768 0.280 1.00 0.00 N +ATOM 52 H ASP A 5 -5.003 2.764 0.296 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.643 4.423 1.551 1.00 0.00 C +ATOM 54 HA ASP A 5 -4.098 5.385 1.417 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.987 4.778 2.265 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -6.576 5.341 1.571 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -6.537 3.852 2.470 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.979 5.663 3.576 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.843 6.024 4.107 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -7.078 6.072 3.987 1.00 0.00 O +ATOM 61 C ASP A 5 -3.623 3.577 2.355 1.00 0.00 C +ATOM 62 O ASP A 5 -2.413 3.563 2.026 1.00 0.00 O +ATOM 63 OXT ASP A 5 -4.058 2.831 3.253 1.00 0.00 O TER 64 ASP A 5 -ATOM 65 N GLN B 1 -0.149 1.294 -2.947 1.00 0.00 N -ATOM 66 H GLN B 1 -0.649 1.054 -3.841 1.00 0.00 H -ATOM 67 H2 GLN B 1 0.587 0.638 -2.672 1.00 0.00 H -ATOM 68 H3 GLN B 1 0.378 2.175 -3.082 1.00 0.00 H -ATOM 69 CA GLN B 1 -1.103 1.378 -1.788 1.00 0.00 C -ATOM 70 HA GLN B 1 -0.579 1.698 -0.912 1.00 0.00 H -ATOM 71 CB GLN B 1 -2.173 2.433 -2.056 1.00 0.00 C -ATOM 72 HB2 GLN B 1 -1.660 3.286 -2.555 1.00 0.00 H -ATOM 73 HB3 GLN B 1 -3.008 1.914 -2.545 1.00 0.00 H -ATOM 74 CG GLN B 1 -2.851 3.070 -0.843 1.00 0.00 C -ATOM 75 HG2 GLN B 1 -3.201 2.327 -0.119 1.00 0.00 H -ATOM 76 HG3 GLN B 1 -2.185 3.892 -0.456 1.00 0.00 H -ATOM 77 CD GLN B 1 -4.176 3.743 -1.274 1.00 0.00 C -ATOM 78 OE1 GLN B 1 -4.376 4.954 -1.213 1.00 0.00 O -ATOM 79 NE2 GLN B 1 -5.120 2.936 -1.667 1.00 0.00 N -ATOM 80 HE21 GLN B 1 -5.898 3.349 -2.145 1.00 0.00 H -ATOM 81 HE22 GLN B 1 -5.016 1.928 -1.605 1.00 0.00 H -ATOM 82 C GLN B 1 -1.633 0.045 -1.301 1.00 0.00 C -ATOM 83 O GLN B 1 -1.741 -0.266 -0.059 1.00 0.00 O -ATOM 84 N GLN B 2 -1.763 -0.888 -2.221 1.00 0.00 N -ATOM 85 H GLN B 2 -1.595 -0.609 -3.213 1.00 0.00 H -ATOM 86 CA GLN B 2 -1.503 -2.342 -1.917 1.00 0.00 C -ATOM 87 HA GLN B 2 -2.289 -2.644 -1.232 1.00 0.00 H -ATOM 88 CB GLN B 2 -1.626 -3.084 -3.241 1.00 0.00 C -ATOM 89 HB2 GLN B 2 -2.569 -2.775 -3.707 1.00 0.00 H -ATOM 90 HB3 GLN B 2 -0.882 -2.708 -3.929 1.00 0.00 H -ATOM 91 CG GLN B 2 -1.647 -4.582 -3.193 1.00 0.00 C -ATOM 92 HG2 GLN B 2 -0.749 -4.993 -2.685 1.00 0.00 H -ATOM 93 HG3 GLN B 2 -2.510 -4.975 -2.656 1.00 0.00 H -ATOM 94 CD GLN B 2 -1.560 -5.148 -4.640 1.00 0.00 C -ATOM 95 OE1 GLN B 2 -0.652 -5.944 -4.771 1.00 0.00 O -ATOM 96 NE2 GLN B 2 -2.279 -4.597 -5.654 1.00 0.00 N -ATOM 97 HE21 GLN B 2 -1.881 -4.738 -6.536 1.00 0.00 H -ATOM 98 HE22 GLN B 2 -2.890 -3.783 -5.527 1.00 0.00 H -ATOM 99 C GLN B 2 -0.082 -2.438 -1.419 1.00 0.00 C -ATOM 100 O GLN B 2 0.725 -1.528 -1.683 1.00 0.00 O -ATOM 101 N GLN B 3 0.304 -3.570 -0.840 1.00 0.00 N -ATOM 102 H GLN B 3 -0.431 -4.279 -0.700 1.00 0.00 H -ATOM 103 CA GLN B 3 1.737 -3.980 -0.649 1.00 0.00 C -ATOM 104 HA GLN B 3 2.344 -3.137 -0.240 1.00 0.00 H -ATOM 105 CB GLN B 3 1.652 -5.167 0.316 1.00 0.00 C -ATOM 106 HB2 GLN B 3 1.176 -4.769 1.150 1.00 0.00 H -ATOM 107 HB3 GLN B 3 1.080 -5.916 -0.208 1.00 0.00 H -ATOM 108 CG GLN B 3 3.003 -5.742 0.766 1.00 0.00 C -ATOM 109 HG2 GLN B 3 3.682 -5.910 -0.093 1.00 0.00 H -ATOM 110 HG3 GLN B 3 3.536 -4.923 1.358 1.00 0.00 H -ATOM 111 CD GLN B 3 2.799 -6.963 1.633 1.00 0.00 C -ATOM 112 OE1 GLN B 3 3.239 -8.101 1.361 1.00 0.00 O -ATOM 113 NE2 GLN B 3 2.148 -6.689 2.770 1.00 0.00 N -ATOM 114 HE21 GLN B 3 1.848 -7.462 3.268 1.00 0.00 H -ATOM 115 HE22 GLN B 3 1.893 -5.734 3.108 1.00 0.00 H -ATOM 116 C GLN B 3 2.494 -4.352 -2.029 1.00 0.00 C -ATOM 117 O GLN B 3 2.815 -5.534 -2.316 1.00 0.00 O -ATOM 118 N GLN B 4 2.578 -3.326 -2.895 1.00 0.00 N -ATOM 119 H GLN B 4 2.306 -2.408 -2.622 1.00 0.00 H -ATOM 120 CA GLN B 4 3.135 -3.455 -4.182 1.00 0.00 C -ATOM 121 HA GLN B 4 3.997 -4.150 -4.170 1.00 0.00 H -ATOM 122 CB GLN B 4 2.038 -4.085 -5.051 1.00 0.00 C -ATOM 123 HB2 GLN B 4 2.120 -5.147 -5.087 1.00 0.00 H -ATOM 124 HB3 GLN B 4 1.122 -3.760 -4.607 1.00 0.00 H -ATOM 125 CG GLN B 4 1.949 -3.690 -6.486 1.00 0.00 C -ATOM 126 HG2 GLN B 4 2.677 -2.879 -6.791 1.00 0.00 H -ATOM 127 HG3 GLN B 4 2.223 -4.402 -7.286 1.00 0.00 H -ATOM 128 CD GLN B 4 0.642 -3.020 -6.925 1.00 0.00 C -ATOM 129 OE1 GLN B 4 -0.087 -3.317 -7.851 1.00 0.00 O -ATOM 130 NE2 GLN B 4 0.303 -1.988 -6.176 1.00 0.00 N -ATOM 131 HE21 GLN B 4 -0.471 -1.454 -6.474 1.00 0.00 H -ATOM 132 HE22 GLN B 4 0.903 -1.582 -5.463 1.00 0.00 H -ATOM 133 C GLN B 4 3.612 -2.053 -4.636 1.00 0.00 C -ATOM 134 O GLN B 4 2.771 -1.189 -4.905 1.00 0.00 O -ATOM 135 N GLN B 5 4.927 -1.838 -4.841 1.00 0.00 N -ATOM 136 H GLN B 5 5.500 -2.662 -4.661 1.00 0.00 H -ATOM 137 CA GLN B 5 5.556 -0.563 -5.215 1.00 0.00 C -ATOM 138 HA GLN B 5 4.759 0.115 -5.620 1.00 0.00 H -ATOM 139 CB GLN B 5 6.081 0.044 -3.929 1.00 0.00 C -ATOM 140 HB2 GLN B 5 6.977 -0.543 -3.660 1.00 0.00 H -ATOM 141 HB3 GLN B 5 6.392 1.040 -4.199 1.00 0.00 H -ATOM 142 CG GLN B 5 5.263 0.073 -2.664 1.00 0.00 C -ATOM 143 HG2 GLN B 5 4.957 -0.916 -2.363 1.00 0.00 H -ATOM 144 HG3 GLN B 5 5.869 0.540 -1.850 1.00 0.00 H -ATOM 145 CD GLN B 5 4.057 0.997 -2.653 1.00 0.00 C -ATOM 146 OE1 GLN B 5 3.882 1.795 -3.587 1.00 0.00 O -ATOM 147 NE2 GLN B 5 3.183 0.816 -1.599 1.00 0.00 N -ATOM 148 HE21 GLN B 5 2.482 1.570 -1.488 1.00 0.00 H -ATOM 149 HE22 GLN B 5 3.507 0.272 -0.829 1.00 0.00 H -ATOM 150 C GLN B 5 6.644 -0.756 -6.339 1.00 0.00 C -ATOM 151 O GLN B 5 7.548 -1.589 -6.053 1.00 0.00 O -ATOM 152 OXT GLN B 5 6.556 -0.112 -7.371 1.00 0.00 O +ATOM 65 N GLN B 1 -4.225 0.295 2.123 1.00 0.00 N +ATOM 66 H GLN B 1 -4.016 1.223 2.508 1.00 0.00 H +ATOM 67 H2 GLN B 1 -5.210 0.256 2.390 1.00 0.00 H +ATOM 68 H3 GLN B 1 -4.185 0.228 1.097 1.00 0.00 H +ATOM 69 CA GLN B 1 -3.423 -0.692 2.908 1.00 0.00 C +ATOM 70 HA GLN B 1 -2.385 -0.779 2.427 1.00 0.00 H +ATOM 71 CB GLN B 1 -3.212 -0.240 4.343 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -4.071 0.356 4.706 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -3.137 -1.185 5.013 1.00 0.00 H +ATOM 74 CG GLN B 1 -2.010 0.556 4.441 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -1.108 0.049 4.572 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.815 1.239 3.682 1.00 0.00 H +ATOM 77 CD GLN B 1 -2.045 1.440 5.641 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -1.618 1.133 6.781 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -2.671 2.580 5.609 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -2.602 3.134 6.472 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -3.277 2.867 4.791 1.00 0.00 H +ATOM 82 C GLN B 1 -4.215 -2.083 2.941 1.00 0.00 C +ATOM 83 O GLN B 1 -5.080 -2.365 3.762 1.00 0.00 O +ATOM 84 N GLN B 2 -3.919 -2.999 2.017 1.00 0.00 N +ATOM 85 H GLN B 2 -4.457 -3.811 2.123 1.00 0.00 H +ATOM 86 CA GLN B 2 -2.771 -3.071 1.078 1.00 0.00 C +ATOM 87 HA GLN B 2 -1.908 -2.842 1.709 1.00 0.00 H +ATOM 88 CB GLN B 2 -2.519 -4.467 0.561 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.585 -5.194 1.409 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -3.343 -4.799 -0.035 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.185 -4.600 -0.191 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -1.171 -3.953 -1.110 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -0.413 -4.264 0.459 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.906 -6.027 -0.748 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.751 -6.932 -0.643 1.00 0.00 O +ATOM 96 NE2 GLN B 2 0.269 -6.264 -1.363 1.00 0.00 N +ATOM 97 HE21 GLN B 2 0.504 -7.094 -1.737 1.00 0.00 H +ATOM 98 HE22 GLN B 2 0.857 -5.447 -1.428 1.00 0.00 H +ATOM 99 C GLN B 2 -2.762 -1.920 0.059 1.00 0.00 C +ATOM 100 O GLN B 2 -3.602 -1.879 -0.842 1.00 0.00 O +ATOM 101 N GLN B 3 -1.780 -1.044 0.054 1.00 0.00 N +ATOM 102 H GLN B 3 -1.110 -1.103 0.810 1.00 0.00 H +ATOM 103 CA GLN B 3 -1.498 0.012 -0.958 1.00 0.00 C +ATOM 104 HA GLN B 3 -2.482 0.389 -1.366 1.00 0.00 H +ATOM 105 CB GLN B 3 -0.778 1.214 -0.332 1.00 0.00 C +ATOM 106 HB2 GLN B 3 -1.290 1.571 0.534 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.203 0.865 0.039 1.00 0.00 H +ATOM 108 CG GLN B 3 -0.498 2.374 -1.268 1.00 0.00 C +ATOM 109 HG2 GLN B 3 0.063 2.019 -2.122 1.00 0.00 H +ATOM 110 HG3 GLN B 3 -1.458 2.750 -1.576 1.00 0.00 H +ATOM 111 CD GLN B 3 0.314 3.548 -0.561 1.00 0.00 C +ATOM 112 OE1 GLN B 3 1.345 3.965 -1.077 1.00 0.00 O +ATOM 113 NE2 GLN B 3 0.032 3.991 0.691 1.00 0.00 N +ATOM 114 HE21 GLN B 3 0.711 4.587 1.023 1.00 0.00 H +ATOM 115 HE22 GLN B 3 -0.784 3.594 1.205 1.00 0.00 H +ATOM 116 C GLN B 3 -0.851 -0.674 -2.173 1.00 0.00 C +ATOM 117 O GLN B 3 0.037 -1.505 -1.937 1.00 0.00 O +ATOM 118 N GLN B 4 -1.247 -0.335 -3.412 1.00 0.00 N +ATOM 119 H GLN B 4 -1.753 0.536 -3.469 1.00 0.00 H +ATOM 120 CA GLN B 4 -0.749 -1.004 -4.658 1.00 0.00 C +ATOM 121 HA GLN B 4 0.158 -1.598 -4.540 1.00 0.00 H +ATOM 122 CB GLN B 4 -1.795 -2.090 -5.122 1.00 0.00 C +ATOM 123 HB2 GLN B 4 -2.143 -2.675 -4.259 1.00 0.00 H +ATOM 124 HB3 GLN B 4 -2.643 -1.616 -5.491 1.00 0.00 H +ATOM 125 CG GLN B 4 -1.352 -3.148 -6.111 1.00 0.00 C +ATOM 126 HG2 GLN B 4 -2.276 -3.549 -6.673 1.00 0.00 H +ATOM 127 HG3 GLN B 4 -0.710 -2.711 -6.880 1.00 0.00 H +ATOM 128 CD GLN B 4 -0.483 -4.319 -5.498 1.00 0.00 C +ATOM 129 OE1 GLN B 4 -0.360 -5.348 -6.121 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.100 -4.260 -4.292 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.787 -5.002 -4.015 1.00 0.00 H +ATOM 132 HE22 GLN B 4 0.199 -3.442 -3.771 1.00 0.00 H +ATOM 133 C GLN B 4 -0.521 0.077 -5.752 1.00 0.00 C +ATOM 134 O GLN B 4 -1.256 1.074 -5.794 1.00 0.00 O +ATOM 135 N GLN B 5 0.491 -0.176 -6.560 1.00 0.00 N +ATOM 136 H GLN B 5 1.008 -1.111 -6.543 1.00 0.00 H +ATOM 137 CA GLN B 5 1.107 0.825 -7.530 1.00 0.00 C +ATOM 138 HA GLN B 5 0.275 1.374 -8.082 1.00 0.00 H +ATOM 139 CB GLN B 5 1.773 1.944 -6.695 1.00 0.00 C +ATOM 140 HB2 GLN B 5 2.247 2.659 -7.391 1.00 0.00 H +ATOM 141 HB3 GLN B 5 0.960 2.509 -6.125 1.00 0.00 H +ATOM 142 CG GLN B 5 2.743 1.504 -5.490 1.00 0.00 C +ATOM 143 HG2 GLN B 5 2.430 0.520 -5.040 1.00 0.00 H +ATOM 144 HG3 GLN B 5 3.745 1.249 -5.903 1.00 0.00 H +ATOM 145 CD GLN B 5 2.881 2.552 -4.449 1.00 0.00 C +ATOM 146 OE1 GLN B 5 3.201 3.694 -4.835 1.00 0.00 O +ATOM 147 NE2 GLN B 5 2.641 2.374 -3.159 1.00 0.00 N +ATOM 148 HE21 GLN B 5 2.478 3.149 -2.563 1.00 0.00 H +ATOM 149 HE22 GLN B 5 2.583 1.428 -2.743 1.00 0.00 H +ATOM 150 C GLN B 5 2.047 0.118 -8.542 1.00 0.00 C +ATOM 151 O GLN B 5 2.188 -1.169 -8.516 1.00 0.00 O +ATOM 152 OXT GLN B 5 2.529 0.854 -9.440 1.00 0.00 O TER 153 GLN B 5 -ATOM 154 N GLU C 1 0.699 0.019 1.543 1.00 0.00 N -ATOM 155 H GLU C 1 -0.225 -0.263 1.267 1.00 0.00 H -ATOM 156 H2 GLU C 1 1.336 -0.479 1.034 1.00 0.00 H -ATOM 157 H3 GLU C 1 0.887 1.041 1.340 1.00 0.00 H -ATOM 158 CA GLU C 1 0.876 -0.196 2.989 1.00 0.00 C -ATOM 159 HA GLU C 1 0.096 0.252 3.508 1.00 0.00 H -ATOM 160 CB GLU C 1 1.013 -1.676 3.359 1.00 0.00 C -ATOM 161 HB2 GLU C 1 0.053 -2.116 2.921 1.00 0.00 H -ATOM 162 HB3 GLU C 1 1.834 -2.100 2.723 1.00 0.00 H -ATOM 163 CG GLU C 1 1.119 -2.068 4.847 1.00 0.00 C -ATOM 164 HG2 GLU C 1 1.878 -1.541 5.345 1.00 0.00 H -ATOM 165 HG3 GLU C 1 0.122 -1.868 5.311 1.00 0.00 H -ATOM 166 CD GLU C 1 1.308 -3.600 5.091 1.00 0.00 C -ATOM 167 OE1 GLU C 1 1.342 -4.159 6.252 1.00 0.00 O -ATOM 168 OE2 GLU C 1 1.491 -4.291 4.111 1.00 0.00 O -ATOM 169 C GLU C 1 2.073 0.568 3.435 1.00 0.00 C -ATOM 170 O GLU C 1 1.920 1.374 4.429 1.00 0.00 O -ATOM 171 N GLU C 2 3.245 0.300 2.869 1.00 0.00 N -ATOM 172 H GLU C 2 3.266 -0.415 2.169 1.00 0.00 H -ATOM 173 CA GLU C 2 4.488 0.848 3.143 1.00 0.00 C -ATOM 174 HA GLU C 2 4.587 1.011 4.214 1.00 0.00 H -ATOM 175 CB GLU C 2 5.537 -0.231 2.660 1.00 0.00 C -ATOM 176 HB2 GLU C 2 6.530 0.080 2.949 1.00 0.00 H -ATOM 177 HB3 GLU C 2 5.430 -1.190 3.169 1.00 0.00 H -ATOM 178 CG GLU C 2 5.653 -0.438 1.077 1.00 0.00 C -ATOM 179 HG2 GLU C 2 5.569 0.517 0.501 1.00 0.00 H -ATOM 180 HG3 GLU C 2 6.646 -0.879 0.848 1.00 0.00 H -ATOM 181 CD GLU C 2 4.601 -1.391 0.405 1.00 0.00 C -ATOM 182 OE1 GLU C 2 5.053 -2.312 -0.300 1.00 0.00 O -ATOM 183 OE2 GLU C 2 3.407 -1.002 0.522 1.00 0.00 O -ATOM 184 C GLU C 2 4.736 2.249 2.529 1.00 0.00 C -ATOM 185 O GLU C 2 5.940 2.531 2.284 1.00 0.00 O -ATOM 186 N GLU C 3 3.738 3.096 2.163 1.00 0.00 N -ATOM 187 H GLU C 3 2.811 2.851 2.452 1.00 0.00 H -ATOM 188 CA GLU C 3 3.995 4.529 1.829 1.00 0.00 C -ATOM 189 HA GLU C 3 4.611 4.576 0.907 1.00 0.00 H -ATOM 190 CB GLU C 3 2.621 5.158 1.518 1.00 0.00 C -ATOM 191 HB2 GLU C 3 1.972 4.985 2.313 1.00 0.00 H -ATOM 192 HB3 GLU C 3 2.698 6.261 1.637 1.00 0.00 H -ATOM 193 CG GLU C 3 1.906 4.749 0.258 1.00 0.00 C -ATOM 194 HG2 GLU C 3 1.005 5.358 0.157 1.00 0.00 H -ATOM 195 HG3 GLU C 3 2.549 4.826 -0.609 1.00 0.00 H -ATOM 196 CD GLU C 3 1.352 3.295 0.304 1.00 0.00 C -ATOM 197 OE1 GLU C 3 1.332 2.676 -0.787 1.00 0.00 O -ATOM 198 OE2 GLU C 3 0.951 2.831 1.382 1.00 0.00 O -ATOM 199 C GLU C 3 4.687 5.355 2.970 1.00 0.00 C -ATOM 200 O GLU C 3 4.151 5.466 4.102 1.00 0.00 O -ATOM 201 N GLU C 4 5.812 5.896 2.565 1.00 0.00 N -ATOM 202 H GLU C 4 6.224 5.572 1.724 1.00 0.00 H -ATOM 203 CA GLU C 4 6.702 6.677 3.462 1.00 0.00 C -ATOM 204 HA GLU C 4 6.203 7.090 4.374 1.00 0.00 H -ATOM 205 CB GLU C 4 7.893 5.879 3.972 1.00 0.00 C -ATOM 206 HB2 GLU C 4 7.576 4.928 4.396 1.00 0.00 H -ATOM 207 HB3 GLU C 4 8.481 5.680 3.094 1.00 0.00 H -ATOM 208 CG GLU C 4 8.735 6.802 4.903 1.00 0.00 C -ATOM 209 HG2 GLU C 4 9.207 7.628 4.366 1.00 0.00 H -ATOM 210 HG3 GLU C 4 8.114 7.117 5.687 1.00 0.00 H -ATOM 211 CD GLU C 4 9.923 6.102 5.632 1.00 0.00 C -ATOM 212 OE1 GLU C 4 9.886 5.979 6.884 1.00 0.00 O -ATOM 213 OE2 GLU C 4 10.911 5.743 5.016 1.00 0.00 O -ATOM 214 C GLU C 4 7.099 7.957 2.754 1.00 0.00 C -ATOM 215 O GLU C 4 7.554 7.984 1.630 1.00 0.00 O -ATOM 216 N GLU C 5 6.863 9.154 3.384 1.00 0.00 N -ATOM 217 H GLU C 5 6.603 9.177 4.318 1.00 0.00 H -ATOM 218 CA GLU C 5 7.089 10.529 2.817 1.00 0.00 C -ATOM 219 HA GLU C 5 8.064 10.596 2.291 1.00 0.00 H -ATOM 220 CB GLU C 5 5.886 10.926 1.799 1.00 0.00 C -ATOM 221 HB2 GLU C 5 6.046 10.536 0.831 1.00 0.00 H -ATOM 222 HB3 GLU C 5 4.874 10.771 2.196 1.00 0.00 H -ATOM 223 CG GLU C 5 6.035 12.430 1.567 1.00 0.00 C -ATOM 224 HG2 GLU C 5 5.794 13.033 2.415 1.00 0.00 H -ATOM 225 HG3 GLU C 5 7.033 12.517 1.352 1.00 0.00 H -ATOM 226 CD GLU C 5 5.078 12.949 0.448 1.00 0.00 C -ATOM 227 OE1 GLU C 5 3.882 12.543 0.488 1.00 0.00 O -ATOM 228 OE2 GLU C 5 5.468 13.856 -0.340 1.00 0.00 O -ATOM 229 C GLU C 5 7.210 11.388 4.066 1.00 0.00 C -ATOM 230 O GLU C 5 6.582 11.060 5.090 1.00 0.00 O -ATOM 231 OXT GLU C 5 7.926 12.373 3.970 1.00 0.00 O +ATOM 154 N GLU C 1 1.686 -1.782 0.514 1.00 0.00 N +ATOM 155 H GLU C 1 0.797 -1.510 0.964 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.430 -2.546 -0.148 1.00 0.00 H +ATOM 157 H3 GLU C 1 2.000 -0.881 0.090 1.00 0.00 H +ATOM 158 CA GLU C 1 2.662 -2.240 1.511 1.00 0.00 C +ATOM 159 HA GLU C 1 3.043 -1.419 2.029 1.00 0.00 H +ATOM 160 CB GLU C 1 2.040 -3.191 2.561 1.00 0.00 C +ATOM 161 HB2 GLU C 1 1.378 -3.916 2.078 1.00 0.00 H +ATOM 162 HB3 GLU C 1 2.842 -3.719 3.068 1.00 0.00 H +ATOM 163 CG GLU C 1 1.359 -2.471 3.707 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.311 -3.081 4.587 1.00 0.00 H +ATOM 165 HG3 GLU C 1 1.900 -1.574 3.985 1.00 0.00 H +ATOM 166 CD GLU C 1 -0.096 -2.099 3.299 1.00 0.00 C +ATOM 167 OE1 GLU C 1 -0.231 -1.293 2.360 1.00 0.00 O +ATOM 168 OE2 GLU C 1 -1.030 -2.747 3.885 1.00 0.00 O +ATOM 169 C GLU C 1 3.845 -2.859 0.777 1.00 0.00 C +ATOM 170 O GLU C 1 4.475 -3.828 1.217 1.00 0.00 O +ATOM 171 N GLU C 2 4.375 -2.232 -0.326 1.00 0.00 N +ATOM 172 H GLU C 2 3.889 -1.353 -0.488 1.00 0.00 H +ATOM 173 CA GLU C 2 5.531 -2.660 -1.102 1.00 0.00 C +ATOM 174 HA GLU C 2 6.004 -3.482 -0.640 1.00 0.00 H +ATOM 175 CB GLU C 2 5.063 -3.091 -2.536 1.00 0.00 C +ATOM 176 HB2 GLU C 2 5.616 -2.609 -3.334 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.449 -4.081 -2.631 1.00 0.00 H +ATOM 178 CG GLU C 2 3.536 -3.090 -2.875 1.00 0.00 C +ATOM 179 HG2 GLU C 2 3.106 -2.185 -2.560 1.00 0.00 H +ATOM 180 HG3 GLU C 2 3.416 -3.159 -3.912 1.00 0.00 H +ATOM 181 CD GLU C 2 2.793 -4.217 -2.196 1.00 0.00 C +ATOM 182 OE1 GLU C 2 2.848 -5.300 -2.795 1.00 0.00 O +ATOM 183 OE2 GLU C 2 2.100 -3.978 -1.147 1.00 0.00 O +ATOM 184 C GLU C 2 6.588 -1.526 -1.269 1.00 0.00 C +ATOM 185 O GLU C 2 7.795 -1.714 -1.449 1.00 0.00 O +ATOM 186 N GLU C 3 6.092 -0.327 -0.974 1.00 0.00 N +ATOM 187 H GLU C 3 5.115 -0.293 -0.926 1.00 0.00 H +ATOM 188 CA GLU C 3 6.833 0.824 -0.574 1.00 0.00 C +ATOM 189 HA GLU C 3 7.715 0.947 -1.242 1.00 0.00 H +ATOM 190 CB GLU C 3 5.918 2.052 -0.681 1.00 0.00 C +ATOM 191 HB2 GLU C 3 6.562 2.923 -0.426 1.00 0.00 H +ATOM 192 HB3 GLU C 3 5.485 2.110 -1.661 1.00 0.00 H +ATOM 193 CG GLU C 3 4.625 2.070 0.165 1.00 0.00 C +ATOM 194 HG2 GLU C 3 4.904 2.074 1.223 1.00 0.00 H +ATOM 195 HG3 GLU C 3 4.036 2.968 -0.095 1.00 0.00 H +ATOM 196 CD GLU C 3 3.569 0.943 -0.010 1.00 0.00 C +ATOM 197 OE1 GLU C 3 3.030 0.471 0.980 1.00 0.00 O +ATOM 198 OE2 GLU C 3 3.420 0.387 -1.122 1.00 0.00 O +ATOM 199 C GLU C 3 7.356 0.706 0.814 1.00 0.00 C +ATOM 200 O GLU C 3 6.719 0.154 1.690 1.00 0.00 O +ATOM 201 N GLU C 4 8.528 1.252 0.984 1.00 0.00 N +ATOM 202 H GLU C 4 8.881 1.738 0.218 1.00 0.00 H +ATOM 203 CA GLU C 4 9.399 1.206 2.157 1.00 0.00 C +ATOM 204 HA GLU C 4 8.784 1.018 3.079 1.00 0.00 H +ATOM 205 CB GLU C 4 10.361 0.018 1.926 1.00 0.00 C +ATOM 206 HB2 GLU C 4 9.818 -0.987 1.897 1.00 0.00 H +ATOM 207 HB3 GLU C 4 10.853 -0.017 1.031 1.00 0.00 H +ATOM 208 CG GLU C 4 11.395 -0.149 3.130 1.00 0.00 C +ATOM 209 HG2 GLU C 4 12.220 0.575 2.990 1.00 0.00 H +ATOM 210 HG3 GLU C 4 10.862 -0.106 4.141 1.00 0.00 H +ATOM 211 CD GLU C 4 12.204 -1.558 3.103 1.00 0.00 C +ATOM 212 OE1 GLU C 4 12.679 -2.145 4.077 1.00 0.00 O +ATOM 213 OE2 GLU C 4 12.262 -2.072 1.962 1.00 0.00 O +ATOM 214 C GLU C 4 10.250 2.503 2.159 1.00 0.00 C +ATOM 215 O GLU C 4 10.676 3.015 1.125 1.00 0.00 O +ATOM 216 N GLU C 5 10.417 3.110 3.361 1.00 0.00 N +ATOM 217 H GLU C 5 10.158 2.532 4.140 1.00 0.00 H +ATOM 218 CA GLU C 5 11.217 4.398 3.700 1.00 0.00 C +ATOM 219 HA GLU C 5 11.787 4.616 2.783 1.00 0.00 H +ATOM 220 CB GLU C 5 10.162 5.506 3.935 1.00 0.00 C +ATOM 221 HB2 GLU C 5 9.461 5.533 3.104 1.00 0.00 H +ATOM 222 HB3 GLU C 5 9.610 5.244 4.818 1.00 0.00 H +ATOM 223 CG GLU C 5 10.851 6.847 4.195 1.00 0.00 C +ATOM 224 HG2 GLU C 5 11.301 6.707 5.199 1.00 0.00 H +ATOM 225 HG3 GLU C 5 11.684 6.952 3.385 1.00 0.00 H +ATOM 226 CD GLU C 5 10.048 8.196 4.221 1.00 0.00 C +ATOM 227 OE1 GLU C 5 8.971 8.273 3.588 1.00 0.00 O +ATOM 228 OE2 GLU C 5 10.563 9.183 4.911 1.00 0.00 O +ATOM 229 C GLU C 5 12.123 4.184 4.944 1.00 0.00 C +ATOM 230 O GLU C 5 11.665 3.676 5.929 1.00 0.00 O +ATOM 231 OXT GLU C 5 13.335 4.422 4.764 1.00 0.00 O TER 232 GLU C 5 ENDMDL MODEL 5 -ATOM 1 N ASP A 1 -6.615 -4.977 1.627 1.00 0.00 N -ATOM 2 H ASP A 1 -6.024 -5.787 1.809 1.00 0.00 H -ATOM 3 H2 ASP A 1 -6.335 -4.330 2.277 1.00 0.00 H -ATOM 4 H3 ASP A 1 -6.442 -4.722 0.605 1.00 0.00 H -ATOM 5 CA ASP A 1 -7.998 -5.473 1.777 1.00 0.00 C -ATOM 6 HA ASP A 1 -8.040 -6.367 1.181 1.00 0.00 H -ATOM 7 CB ASP A 1 -8.350 -5.984 3.126 1.00 0.00 C -ATOM 8 HB2 ASP A 1 -7.938 -5.381 3.956 1.00 0.00 H -ATOM 9 HB3 ASP A 1 -9.430 -6.135 3.202 1.00 0.00 H -ATOM 10 CG ASP A 1 -7.631 -7.361 3.366 1.00 0.00 C -ATOM 11 OD1 ASP A 1 -8.254 -8.239 4.041 1.00 0.00 O -ATOM 12 OD2 ASP A 1 -6.490 -7.560 2.851 1.00 0.00 O -ATOM 13 C ASP A 1 -9.145 -4.551 1.300 1.00 0.00 C -ATOM 14 O ASP A 1 -9.846 -4.895 0.394 1.00 0.00 O -ATOM 15 N ASP A 2 -9.227 -3.349 1.866 1.00 0.00 N -ATOM 16 H ASP A 2 -8.630 -3.145 2.623 1.00 0.00 H -ATOM 17 CA ASP A 2 -9.850 -2.213 1.188 1.00 0.00 C -ATOM 18 HA ASP A 2 -10.620 -2.612 0.567 1.00 0.00 H -ATOM 19 CB ASP A 2 -10.478 -1.314 2.227 1.00 0.00 C -ATOM 20 HB2 ASP A 2 -9.767 -1.177 3.120 1.00 0.00 H -ATOM 21 HB3 ASP A 2 -10.592 -0.286 1.765 1.00 0.00 H -ATOM 22 CG ASP A 2 -11.890 -1.682 2.776 1.00 0.00 C -ATOM 23 OD1 ASP A 2 -12.495 -2.563 2.169 1.00 0.00 O -ATOM 24 OD2 ASP A 2 -12.345 -1.017 3.820 1.00 0.00 O -ATOM 25 C ASP A 2 -8.790 -1.485 0.312 1.00 0.00 C -ATOM 26 O ASP A 2 -9.158 -0.733 -0.580 1.00 0.00 O -ATOM 27 N ASP A 3 -7.498 -1.619 0.580 1.00 0.00 N -ATOM 28 H ASP A 3 -7.187 -2.119 1.382 1.00 0.00 H -ATOM 29 CA ASP A 3 -6.402 -0.665 0.280 1.00 0.00 C -ATOM 30 HA ASP A 3 -6.803 0.336 0.369 1.00 0.00 H -ATOM 31 CB ASP A 3 -5.329 -0.770 1.376 1.00 0.00 C -ATOM 32 HB2 ASP A 3 -4.685 -1.547 1.026 1.00 0.00 H -ATOM 33 HB3 ASP A 3 -4.831 0.175 1.521 1.00 0.00 H -ATOM 34 CG ASP A 3 -5.869 -1.219 2.743 1.00 0.00 C -ATOM 35 OD1 ASP A 3 -6.057 -0.362 3.618 1.00 0.00 O -ATOM 36 OD2 ASP A 3 -6.143 -2.447 2.862 1.00 0.00 O -ATOM 37 C ASP A 3 -5.736 -0.917 -1.123 1.00 0.00 C -ATOM 38 O ASP A 3 -4.659 -0.354 -1.368 1.00 0.00 O -ATOM 39 N ASP A 4 -6.215 -1.864 -1.866 1.00 0.00 N -ATOM 40 H ASP A 4 -7.084 -2.343 -1.567 1.00 0.00 H -ATOM 41 CA ASP A 4 -5.330 -2.505 -2.884 1.00 0.00 C -ATOM 42 HA ASP A 4 -4.340 -2.505 -2.407 1.00 0.00 H -ATOM 43 CB ASP A 4 -5.632 -4.050 -2.937 1.00 0.00 C -ATOM 44 HB2 ASP A 4 -6.529 -4.256 -3.533 1.00 0.00 H -ATOM 45 HB3 ASP A 4 -4.785 -4.595 -3.458 1.00 0.00 H -ATOM 46 CG ASP A 4 -5.784 -4.690 -1.563 1.00 0.00 C -ATOM 47 OD1 ASP A 4 -4.820 -5.211 -0.970 1.00 0.00 O -ATOM 48 OD2 ASP A 4 -6.939 -4.667 -1.060 1.00 0.00 O -ATOM 49 C ASP A 4 -5.169 -1.770 -4.248 1.00 0.00 C -ATOM 50 O ASP A 4 -5.183 -2.432 -5.351 1.00 0.00 O -ATOM 51 N ASP A 5 -4.869 -0.481 -4.230 1.00 0.00 N -ATOM 52 H ASP A 5 -4.839 -0.027 -3.373 1.00 0.00 H -ATOM 53 CA ASP A 5 -4.223 0.265 -5.351 1.00 0.00 C -ATOM 54 HA ASP A 5 -4.069 -0.412 -6.159 1.00 0.00 H -ATOM 55 CB ASP A 5 -5.221 1.291 -5.998 1.00 0.00 C -ATOM 56 HB2 ASP A 5 -6.246 0.899 -5.840 1.00 0.00 H -ATOM 57 HB3 ASP A 5 -5.362 2.233 -5.488 1.00 0.00 H -ATOM 58 CG ASP A 5 -5.212 1.564 -7.501 1.00 0.00 C -ATOM 59 OD1 ASP A 5 -4.152 1.314 -8.178 1.00 0.00 O -ATOM 60 OD2 ASP A 5 -6.169 2.187 -8.005 1.00 0.00 O -ATOM 61 C ASP A 5 -2.789 0.702 -4.950 1.00 0.00 C -ATOM 62 O ASP A 5 -1.888 -0.172 -4.723 1.00 0.00 O -ATOM 63 OXT ASP A 5 -2.565 1.933 -4.730 1.00 0.00 O +ATOM 1 N ASP A 1 -7.870 -2.530 2.857 1.00 0.00 N +ATOM 2 H ASP A 1 -8.114 -2.492 3.812 1.00 0.00 H +ATOM 3 H2 ASP A 1 -8.548 -2.298 2.162 1.00 0.00 H +ATOM 4 H3 ASP A 1 -7.118 -1.903 2.582 1.00 0.00 H +ATOM 5 CA ASP A 1 -7.454 -3.913 2.642 1.00 0.00 C +ATOM 6 HA ASP A 1 -6.745 -4.103 3.438 1.00 0.00 H +ATOM 7 CB ASP A 1 -8.589 -4.876 2.782 1.00 0.00 C +ATOM 8 HB2 ASP A 1 -9.315 -4.666 2.029 1.00 0.00 H +ATOM 9 HB3 ASP A 1 -8.145 -5.912 2.611 1.00 0.00 H +ATOM 10 CG ASP A 1 -9.254 -4.864 4.157 1.00 0.00 C +ATOM 11 OD1 ASP A 1 -9.088 -3.824 4.815 1.00 0.00 O +ATOM 12 OD2 ASP A 1 -9.977 -5.836 4.489 1.00 0.00 O +ATOM 13 C ASP A 1 -6.849 -4.105 1.268 1.00 0.00 C +ATOM 14 O ASP A 1 -5.774 -4.615 1.131 1.00 0.00 O +ATOM 15 N ASP A 2 -7.526 -3.572 0.246 1.00 0.00 N +ATOM 16 H ASP A 2 -8.479 -3.230 0.320 1.00 0.00 H +ATOM 17 CA ASP A 2 -7.060 -3.627 -1.220 1.00 0.00 C +ATOM 18 HA ASP A 2 -5.977 -3.925 -1.095 1.00 0.00 H +ATOM 19 CB ASP A 2 -7.595 -4.844 -2.011 1.00 0.00 C +ATOM 20 HB2 ASP A 2 -7.441 -4.621 -3.066 1.00 0.00 H +ATOM 21 HB3 ASP A 2 -6.988 -5.687 -1.712 1.00 0.00 H +ATOM 22 CG ASP A 2 -9.128 -5.167 -1.812 1.00 0.00 C +ATOM 23 OD1 ASP A 2 -9.852 -4.379 -1.147 1.00 0.00 O +ATOM 24 OD2 ASP A 2 -9.525 -6.342 -2.121 1.00 0.00 O +ATOM 25 C ASP A 2 -7.144 -2.191 -1.959 1.00 0.00 C +ATOM 26 O ASP A 2 -7.863 -1.953 -2.947 1.00 0.00 O +ATOM 27 N ASP A 3 -6.400 -1.209 -1.349 1.00 0.00 N +ATOM 28 H ASP A 3 -5.844 -1.503 -0.522 1.00 0.00 H +ATOM 29 CA ASP A 3 -6.791 0.209 -1.459 1.00 0.00 C +ATOM 30 HA ASP A 3 -7.086 0.296 -2.514 1.00 0.00 H +ATOM 31 CB ASP A 3 -7.951 0.494 -0.504 1.00 0.00 C +ATOM 32 HB2 ASP A 3 -8.156 1.572 -0.564 1.00 0.00 H +ATOM 33 HB3 ASP A 3 -8.821 0.065 -1.041 1.00 0.00 H +ATOM 34 CG ASP A 3 -7.755 -0.123 0.856 1.00 0.00 C +ATOM 35 OD1 ASP A 3 -6.607 -0.319 1.339 1.00 0.00 O +ATOM 36 OD2 ASP A 3 -8.802 -0.515 1.444 1.00 0.00 O +ATOM 37 C ASP A 3 -5.662 1.273 -1.339 1.00 0.00 C +ATOM 38 O ASP A 3 -4.659 1.058 -0.606 1.00 0.00 O +ATOM 39 N ASP A 4 -5.892 2.389 -2.078 1.00 0.00 N +ATOM 40 H ASP A 4 -6.709 2.525 -2.623 1.00 0.00 H +ATOM 41 CA ASP A 4 -4.927 3.515 -2.245 1.00 0.00 C +ATOM 42 HA ASP A 4 -3.931 3.047 -2.244 1.00 0.00 H +ATOM 43 CB ASP A 4 -5.005 4.199 -3.578 1.00 0.00 C +ATOM 44 HB2 ASP A 4 -4.306 5.037 -3.574 1.00 0.00 H +ATOM 45 HB3 ASP A 4 -4.599 3.476 -4.319 1.00 0.00 H +ATOM 46 CG ASP A 4 -6.410 4.671 -4.126 1.00 0.00 C +ATOM 47 OD1 ASP A 4 -6.506 5.325 -5.167 1.00 0.00 O +ATOM 48 OD2 ASP A 4 -7.433 4.234 -3.595 1.00 0.00 O +ATOM 49 C ASP A 4 -4.907 4.508 -1.018 1.00 0.00 C +ATOM 50 O ASP A 4 -4.964 5.720 -1.187 1.00 0.00 O +ATOM 51 N ASP A 5 -4.983 3.967 0.198 1.00 0.00 N +ATOM 52 H ASP A 5 -5.170 2.981 0.267 1.00 0.00 H +ATOM 53 CA ASP A 5 -4.638 4.595 1.464 1.00 0.00 C +ATOM 54 HA ASP A 5 -4.021 5.467 1.283 1.00 0.00 H +ATOM 55 CB ASP A 5 -5.963 5.015 2.208 1.00 0.00 C +ATOM 56 HB2 ASP A 5 -6.455 5.791 1.630 1.00 0.00 H +ATOM 57 HB3 ASP A 5 -6.590 4.114 2.174 1.00 0.00 H +ATOM 58 CG ASP A 5 -5.890 5.545 3.641 1.00 0.00 C +ATOM 59 OD1 ASP A 5 -4.877 6.028 4.186 1.00 0.00 O +ATOM 60 OD2 ASP A 5 -7.040 5.659 4.215 1.00 0.00 O +ATOM 61 C ASP A 5 -3.691 3.614 2.237 1.00 0.00 C +ATOM 62 O ASP A 5 -2.418 3.661 2.056 1.00 0.00 O +ATOM 63 OXT ASP A 5 -4.220 2.861 3.032 1.00 0.00 O TER 64 ASP A 5 -ATOM 65 N GLN B 1 -0.492 1.129 -2.593 1.00 0.00 N -ATOM 66 H GLN B 1 -1.031 1.312 -3.493 1.00 0.00 H -ATOM 67 H2 GLN B 1 0.024 0.276 -2.731 1.00 0.00 H -ATOM 68 H3 GLN B 1 0.082 1.973 -2.449 1.00 0.00 H -ATOM 69 CA GLN B 1 -1.379 1.199 -1.420 1.00 0.00 C -ATOM 70 HA GLN B 1 -0.837 1.612 -0.614 1.00 0.00 H -ATOM 71 CB GLN B 1 -2.570 2.117 -1.621 1.00 0.00 C -ATOM 72 HB2 GLN B 1 -2.121 3.026 -2.097 1.00 0.00 H -ATOM 73 HB3 GLN B 1 -3.215 1.592 -2.344 1.00 0.00 H -ATOM 74 CG GLN B 1 -3.378 2.503 -0.382 1.00 0.00 C -ATOM 75 HG2 GLN B 1 -3.510 1.650 0.271 1.00 0.00 H -ATOM 76 HG3 GLN B 1 -2.934 3.284 0.212 1.00 0.00 H -ATOM 77 CD GLN B 1 -4.822 2.995 -0.691 1.00 0.00 C -ATOM 78 OE1 GLN B 1 -5.325 4.010 -0.204 1.00 0.00 O -ATOM 79 NE2 GLN B 1 -5.521 2.368 -1.613 1.00 0.00 N -ATOM 80 HE21 GLN B 1 -6.292 2.958 -1.915 1.00 0.00 H -ATOM 81 HE22 GLN B 1 -5.386 1.477 -1.984 1.00 0.00 H -ATOM 82 C GLN B 1 -1.721 -0.215 -0.915 1.00 0.00 C -ATOM 83 O GLN B 1 -1.566 -0.489 0.240 1.00 0.00 O -ATOM 84 N GLN B 2 -1.948 -1.104 -1.898 1.00 0.00 N -ATOM 85 H GLN B 2 -2.190 -0.775 -2.858 1.00 0.00 H -ATOM 86 CA GLN B 2 -1.524 -2.486 -1.928 1.00 0.00 C -ATOM 87 HA GLN B 2 -2.110 -3.108 -1.182 1.00 0.00 H -ATOM 88 CB GLN B 2 -1.675 -3.058 -3.325 1.00 0.00 C -ATOM 89 HB2 GLN B 2 -2.572 -2.732 -3.733 1.00 0.00 H -ATOM 90 HB3 GLN B 2 -0.865 -2.751 -3.925 1.00 0.00 H -ATOM 91 CG GLN B 2 -1.674 -4.620 -3.295 1.00 0.00 C -ATOM 92 HG2 GLN B 2 -0.885 -5.042 -2.689 1.00 0.00 H -ATOM 93 HG3 GLN B 2 -2.535 -5.138 -2.876 1.00 0.00 H -ATOM 94 CD GLN B 2 -1.490 -5.150 -4.724 1.00 0.00 C -ATOM 95 OE1 GLN B 2 -0.674 -5.964 -5.057 1.00 0.00 O -ATOM 96 NE2 GLN B 2 -2.199 -4.535 -5.701 1.00 0.00 N -ATOM 97 HE21 GLN B 2 -1.766 -4.665 -6.593 1.00 0.00 H -ATOM 98 HE22 GLN B 2 -2.973 -3.869 -5.503 1.00 0.00 H -ATOM 99 C GLN B 2 -0.055 -2.595 -1.426 1.00 0.00 C -ATOM 100 O GLN B 2 0.665 -1.634 -1.575 1.00 0.00 O -ATOM 101 N GLN B 3 0.427 -3.791 -0.899 1.00 0.00 N -ATOM 102 H GLN B 3 -0.305 -4.521 -0.762 1.00 0.00 H -ATOM 103 CA GLN B 3 1.880 -4.216 -0.612 1.00 0.00 C -ATOM 104 HA GLN B 3 2.324 -3.410 -0.051 1.00 0.00 H -ATOM 105 CB GLN B 3 1.719 -5.519 0.182 1.00 0.00 C -ATOM 106 HB2 GLN B 3 0.987 -5.535 0.952 1.00 0.00 H -ATOM 107 HB3 GLN B 3 1.396 -6.336 -0.411 1.00 0.00 H -ATOM 108 CG GLN B 3 3.059 -5.852 0.926 1.00 0.00 C -ATOM 109 HG2 GLN B 3 3.866 -6.032 0.219 1.00 0.00 H -ATOM 110 HG3 GLN B 3 3.349 -5.098 1.614 1.00 0.00 H -ATOM 111 CD GLN B 3 3.011 -7.195 1.645 1.00 0.00 C -ATOM 112 OE1 GLN B 3 3.655 -8.167 1.291 1.00 0.00 O -ATOM 113 NE2 GLN B 3 2.325 -7.271 2.822 1.00 0.00 N -ATOM 114 HE21 GLN B 3 2.016 -8.154 3.239 1.00 0.00 H -ATOM 115 HE22 GLN B 3 2.066 -6.325 3.200 1.00 0.00 H -ATOM 116 C GLN B 3 2.664 -4.426 -1.933 1.00 0.00 C -ATOM 117 O GLN B 3 2.928 -5.567 -2.362 1.00 0.00 O -ATOM 118 N GLN B 4 2.941 -3.369 -2.677 1.00 0.00 N -ATOM 119 H GLN B 4 2.710 -2.433 -2.271 1.00 0.00 H -ATOM 120 CA GLN B 4 3.412 -3.366 -4.042 1.00 0.00 C -ATOM 121 HA GLN B 4 4.244 -4.111 -4.108 1.00 0.00 H -ATOM 122 CB GLN B 4 2.148 -3.876 -4.819 1.00 0.00 C -ATOM 123 HB2 GLN B 4 2.137 -4.996 -4.808 1.00 0.00 H -ATOM 124 HB3 GLN B 4 1.218 -3.556 -4.336 1.00 0.00 H -ATOM 125 CG GLN B 4 2.042 -3.532 -6.307 1.00 0.00 C -ATOM 126 HG2 GLN B 4 2.902 -2.941 -6.631 1.00 0.00 H -ATOM 127 HG3 GLN B 4 2.101 -4.482 -6.864 1.00 0.00 H -ATOM 128 CD GLN B 4 0.777 -2.836 -6.629 1.00 0.00 C -ATOM 129 OE1 GLN B 4 -0.068 -3.410 -7.296 1.00 0.00 O -ATOM 130 NE2 GLN B 4 0.585 -1.634 -6.136 1.00 0.00 N -ATOM 131 HE21 GLN B 4 -0.280 -1.238 -6.256 1.00 0.00 H -ATOM 132 HE22 GLN B 4 1.314 -1.186 -5.567 1.00 0.00 H -ATOM 133 C GLN B 4 3.774 -1.975 -4.460 1.00 0.00 C -ATOM 134 O GLN B 4 2.903 -1.087 -4.539 1.00 0.00 O -ATOM 135 N GLN B 5 5.041 -1.789 -4.825 1.00 0.00 N -ATOM 136 H GLN B 5 5.678 -2.550 -4.926 1.00 0.00 H -ATOM 137 CA GLN B 5 5.568 -0.518 -5.322 1.00 0.00 C -ATOM 138 HA GLN B 5 4.741 0.008 -5.783 1.00 0.00 H -ATOM 139 CB GLN B 5 6.090 0.392 -4.171 1.00 0.00 C -ATOM 140 HB2 GLN B 5 7.141 0.079 -4.051 1.00 0.00 H -ATOM 141 HB3 GLN B 5 6.261 1.402 -4.534 1.00 0.00 H -ATOM 142 CG GLN B 5 5.295 0.418 -2.814 1.00 0.00 C -ATOM 143 HG2 GLN B 5 4.917 -0.554 -2.662 1.00 0.00 H -ATOM 144 HG3 GLN B 5 6.042 0.648 -2.022 1.00 0.00 H -ATOM 145 CD GLN B 5 4.159 1.411 -2.690 1.00 0.00 C -ATOM 146 OE1 GLN B 5 4.052 2.463 -3.272 1.00 0.00 O -ATOM 147 NE2 GLN B 5 3.284 1.107 -1.821 1.00 0.00 N -ATOM 148 HE21 GLN B 5 2.578 1.857 -1.484 1.00 0.00 H -ATOM 149 HE22 GLN B 5 3.418 0.270 -1.311 1.00 0.00 H -ATOM 150 C GLN B 5 6.602 -0.745 -6.491 1.00 0.00 C -ATOM 151 O GLN B 5 6.978 -1.938 -6.621 1.00 0.00 O -ATOM 152 OXT GLN B 5 6.919 0.195 -7.206 1.00 0.00 O +ATOM 65 N GLN B 1 -3.954 0.440 2.057 1.00 0.00 N +ATOM 66 H GLN B 1 -3.733 1.380 2.348 1.00 0.00 H +ATOM 67 H2 GLN B 1 -4.913 0.197 2.155 1.00 0.00 H +ATOM 68 H3 GLN B 1 -3.717 0.454 1.058 1.00 0.00 H +ATOM 69 CA GLN B 1 -3.282 -0.651 2.761 1.00 0.00 C +ATOM 70 HA GLN B 1 -2.312 -0.841 2.290 1.00 0.00 H +ATOM 71 CB GLN B 1 -3.176 -0.173 4.245 1.00 0.00 C +ATOM 72 HB2 GLN B 1 -4.059 0.325 4.614 1.00 0.00 H +ATOM 73 HB3 GLN B 1 -2.902 -1.024 4.882 1.00 0.00 H +ATOM 74 CG GLN B 1 -1.950 0.770 4.434 1.00 0.00 C +ATOM 75 HG2 GLN B 1 -1.105 0.036 4.558 1.00 0.00 H +ATOM 76 HG3 GLN B 1 -1.812 1.396 3.538 1.00 0.00 H +ATOM 77 CD GLN B 1 -2.126 1.716 5.609 1.00 0.00 C +ATOM 78 OE1 GLN B 1 -1.558 1.534 6.703 1.00 0.00 O +ATOM 79 NE2 GLN B 1 -3.008 2.754 5.445 1.00 0.00 N +ATOM 80 HE21 GLN B 1 -3.310 3.438 6.114 1.00 0.00 H +ATOM 81 HE22 GLN B 1 -3.235 2.939 4.494 1.00 0.00 H +ATOM 82 C GLN B 1 -4.077 -1.940 2.730 1.00 0.00 C +ATOM 83 O GLN B 1 -5.097 -2.019 3.422 1.00 0.00 O +ATOM 84 N GLN B 2 -3.748 -2.989 1.999 1.00 0.00 N +ATOM 85 H GLN B 2 -4.286 -3.837 1.997 1.00 0.00 H +ATOM 86 CA GLN B 2 -2.603 -3.067 1.049 1.00 0.00 C +ATOM 87 HA GLN B 2 -1.663 -3.043 1.627 1.00 0.00 H +ATOM 88 CB GLN B 2 -2.485 -4.464 0.439 1.00 0.00 C +ATOM 89 HB2 GLN B 2 -2.469 -5.148 1.279 1.00 0.00 H +ATOM 90 HB3 GLN B 2 -3.407 -4.613 -0.171 1.00 0.00 H +ATOM 91 CG GLN B 2 -1.236 -4.682 -0.469 1.00 0.00 C +ATOM 92 HG2 GLN B 2 -1.394 -4.233 -1.508 1.00 0.00 H +ATOM 93 HG3 GLN B 2 -0.520 -4.216 0.142 1.00 0.00 H +ATOM 94 CD GLN B 2 -0.862 -6.102 -0.748 1.00 0.00 C +ATOM 95 OE1 GLN B 2 -1.696 -6.992 -0.959 1.00 0.00 O +ATOM 96 NE2 GLN B 2 0.392 -6.358 -0.807 1.00 0.00 N +ATOM 97 HE21 GLN B 2 0.614 -7.174 -1.368 1.00 0.00 H +ATOM 98 HE22 GLN B 2 1.083 -5.536 -0.808 1.00 0.00 H +ATOM 99 C GLN B 2 -2.550 -1.994 -0.039 1.00 0.00 C +ATOM 100 O GLN B 2 -3.447 -1.923 -0.909 1.00 0.00 O +ATOM 101 N GLN B 3 -1.559 -1.106 0.003 1.00 0.00 N +ATOM 102 H GLN B 3 -0.887 -1.214 0.735 1.00 0.00 H +ATOM 103 CA GLN B 3 -1.355 -0.133 -1.047 1.00 0.00 C +ATOM 104 HA GLN B 3 -2.368 0.296 -1.217 1.00 0.00 H +ATOM 105 CB GLN B 3 -0.501 0.970 -0.436 1.00 0.00 C +ATOM 106 HB2 GLN B 3 -0.942 1.184 0.539 1.00 0.00 H +ATOM 107 HB3 GLN B 3 0.532 0.552 -0.394 1.00 0.00 H +ATOM 108 CG GLN B 3 -0.553 2.300 -1.182 1.00 0.00 C +ATOM 109 HG2 GLN B 3 -0.294 2.173 -2.205 1.00 0.00 H +ATOM 110 HG3 GLN B 3 -1.588 2.623 -1.202 1.00 0.00 H +ATOM 111 CD GLN B 3 0.315 3.342 -0.547 1.00 0.00 C +ATOM 112 OE1 GLN B 3 1.398 3.586 -1.021 1.00 0.00 O +ATOM 113 NE2 GLN B 3 -0.091 3.796 0.595 1.00 0.00 N +ATOM 114 HE21 GLN B 3 0.424 4.514 1.059 1.00 0.00 H +ATOM 115 HE22 GLN B 3 -1.019 3.621 0.984 1.00 0.00 H +ATOM 116 C GLN B 3 -0.765 -0.782 -2.262 1.00 0.00 C +ATOM 117 O GLN B 3 0.067 -1.704 -2.164 1.00 0.00 O +ATOM 118 N GLN B 4 -1.040 -0.220 -3.430 1.00 0.00 N +ATOM 119 H GLN B 4 -1.705 0.543 -3.513 1.00 0.00 H +ATOM 120 CA GLN B 4 -0.702 -0.943 -4.641 1.00 0.00 C +ATOM 121 HA GLN B 4 0.347 -1.379 -4.494 1.00 0.00 H +ATOM 122 CB GLN B 4 -1.715 -2.092 -4.903 1.00 0.00 C +ATOM 123 HB2 GLN B 4 -1.874 -2.580 -3.886 1.00 0.00 H +ATOM 124 HB3 GLN B 4 -2.642 -1.697 -5.221 1.00 0.00 H +ATOM 125 CG GLN B 4 -1.315 -3.162 -5.822 1.00 0.00 C +ATOM 126 HG2 GLN B 4 -2.230 -3.661 -5.990 1.00 0.00 H +ATOM 127 HG3 GLN B 4 -0.934 -2.740 -6.719 1.00 0.00 H +ATOM 128 CD GLN B 4 -0.189 -4.226 -5.485 1.00 0.00 C +ATOM 129 OE1 GLN B 4 0.005 -5.183 -6.191 1.00 0.00 O +ATOM 130 NE2 GLN B 4 0.305 -4.121 -4.246 1.00 0.00 N +ATOM 131 HE21 GLN B 4 0.928 -4.899 -4.000 1.00 0.00 H +ATOM 132 HE22 GLN B 4 0.248 -3.333 -3.685 1.00 0.00 H +ATOM 133 C GLN B 4 -0.522 -0.067 -5.884 1.00 0.00 C +ATOM 134 O GLN B 4 -1.451 0.704 -6.204 1.00 0.00 O +ATOM 135 N GLN B 5 0.666 -0.240 -6.566 1.00 0.00 N +ATOM 136 H GLN B 5 1.314 -0.976 -6.236 1.00 0.00 H +ATOM 137 CA GLN B 5 1.274 0.687 -7.459 1.00 0.00 C +ATOM 138 HA GLN B 5 0.539 1.094 -8.165 1.00 0.00 H +ATOM 139 CB GLN B 5 1.869 1.867 -6.628 1.00 0.00 C +ATOM 140 HB2 GLN B 5 2.410 2.590 -7.223 1.00 0.00 H +ATOM 141 HB3 GLN B 5 1.094 2.479 -6.152 1.00 0.00 H +ATOM 142 CG GLN B 5 2.815 1.515 -5.449 1.00 0.00 C +ATOM 143 HG2 GLN B 5 2.374 0.701 -4.843 1.00 0.00 H +ATOM 144 HG3 GLN B 5 3.773 1.136 -5.854 1.00 0.00 H +ATOM 145 CD GLN B 5 3.002 2.741 -4.567 1.00 0.00 C +ATOM 146 OE1 GLN B 5 3.035 3.915 -5.010 1.00 0.00 O +ATOM 147 NE2 GLN B 5 3.255 2.559 -3.269 1.00 0.00 N +ATOM 148 HE21 GLN B 5 3.082 3.306 -2.660 1.00 0.00 H +ATOM 149 HE22 GLN B 5 3.229 1.608 -2.930 1.00 0.00 H +ATOM 150 C GLN B 5 2.298 0.076 -8.494 1.00 0.00 C +ATOM 151 O GLN B 5 2.484 -1.159 -8.467 1.00 0.00 O +ATOM 152 OXT GLN B 5 2.739 0.888 -9.381 1.00 0.00 O TER 153 GLN B 5 -ATOM 154 N GLU C 1 1.013 -0.388 1.319 1.00 0.00 N -ATOM 155 H GLU C 1 0.135 -0.847 1.022 1.00 0.00 H -ATOM 156 H2 GLU C 1 1.833 -0.781 0.761 1.00 0.00 H -ATOM 157 H3 GLU C 1 0.865 0.612 1.136 1.00 0.00 H -ATOM 158 CA GLU C 1 1.232 -0.618 2.722 1.00 0.00 C -ATOM 159 HA GLU C 1 0.356 -0.223 3.263 1.00 0.00 H -ATOM 160 CB GLU C 1 1.324 -2.154 2.832 1.00 0.00 C -ATOM 161 HB2 GLU C 1 0.403 -2.668 2.413 1.00 0.00 H -ATOM 162 HB3 GLU C 1 2.193 -2.430 2.297 1.00 0.00 H -ATOM 163 CG GLU C 1 1.438 -2.584 4.275 1.00 0.00 C -ATOM 164 HG2 GLU C 1 2.324 -2.161 4.748 1.00 0.00 H -ATOM 165 HG3 GLU C 1 0.567 -2.085 4.763 1.00 0.00 H -ATOM 166 CD GLU C 1 1.378 -4.100 4.397 1.00 0.00 C -ATOM 167 OE1 GLU C 1 1.518 -4.554 5.556 1.00 0.00 O -ATOM 168 OE2 GLU C 1 1.233 -4.831 3.414 1.00 0.00 O -ATOM 169 C GLU C 1 2.422 0.197 3.209 1.00 0.00 C -ATOM 170 O GLU C 1 2.352 0.568 4.388 1.00 0.00 O -ATOM 171 N GLU C 2 3.438 0.433 2.368 1.00 0.00 N -ATOM 172 H GLU C 2 3.341 0.242 1.339 1.00 0.00 H -ATOM 173 CA GLU C 2 4.781 0.825 2.765 1.00 0.00 C -ATOM 174 HA GLU C 2 4.822 0.855 3.783 1.00 0.00 H -ATOM 175 CB GLU C 2 5.862 -0.236 2.230 1.00 0.00 C -ATOM 176 HB2 GLU C 2 6.827 0.316 2.412 1.00 0.00 H -ATOM 177 HB3 GLU C 2 5.891 -1.164 2.865 1.00 0.00 H -ATOM 178 CG GLU C 2 5.757 -0.636 0.773 1.00 0.00 C -ATOM 179 HG2 GLU C 2 5.621 0.298 0.119 1.00 0.00 H -ATOM 180 HG3 GLU C 2 6.647 -1.219 0.492 1.00 0.00 H -ATOM 181 CD GLU C 2 4.615 -1.581 0.483 1.00 0.00 C -ATOM 182 OE1 GLU C 2 4.667 -2.777 0.868 1.00 0.00 O -ATOM 183 OE2 GLU C 2 3.636 -1.234 -0.139 1.00 0.00 O -ATOM 184 C GLU C 2 5.015 2.362 2.314 1.00 0.00 C -ATOM 185 O GLU C 2 6.170 2.896 2.133 1.00 0.00 O -ATOM 186 N GLU C 3 3.923 3.055 2.061 1.00 0.00 N -ATOM 187 H GLU C 3 3.076 2.533 2.217 1.00 0.00 H -ATOM 188 CA GLU C 3 3.870 4.480 1.873 1.00 0.00 C -ATOM 189 HA GLU C 3 4.492 4.693 1.034 1.00 0.00 H -ATOM 190 CB GLU C 3 2.450 4.941 1.657 1.00 0.00 C -ATOM 191 HB2 GLU C 3 1.893 4.612 2.512 1.00 0.00 H -ATOM 192 HB3 GLU C 3 2.409 5.958 1.728 1.00 0.00 H -ATOM 193 CG GLU C 3 1.712 4.577 0.356 1.00 0.00 C -ATOM 194 HG2 GLU C 3 0.792 5.120 0.360 1.00 0.00 H -ATOM 195 HG3 GLU C 3 2.497 4.883 -0.354 1.00 0.00 H -ATOM 196 CD GLU C 3 1.327 3.077 0.129 1.00 0.00 C -ATOM 197 OE1 GLU C 3 1.105 2.736 -1.025 1.00 0.00 O -ATOM 198 OE2 GLU C 3 1.180 2.329 1.087 1.00 0.00 O -ATOM 199 C GLU C 3 4.489 5.310 3.021 1.00 0.00 C -ATOM 200 O GLU C 3 3.979 5.293 4.138 1.00 0.00 O -ATOM 201 N GLU C 4 5.637 5.982 2.814 1.00 0.00 N -ATOM 202 H GLU C 4 6.126 6.023 1.921 1.00 0.00 H -ATOM 203 CA GLU C 4 6.259 6.883 3.807 1.00 0.00 C -ATOM 204 HA GLU C 4 5.483 7.120 4.542 1.00 0.00 H -ATOM 205 CB GLU C 4 7.406 6.063 4.559 1.00 0.00 C -ATOM 206 HB2 GLU C 4 6.854 5.440 5.220 1.00 0.00 H -ATOM 207 HB3 GLU C 4 8.180 5.624 3.915 1.00 0.00 H -ATOM 208 CG GLU C 4 8.269 6.872 5.540 1.00 0.00 C -ATOM 209 HG2 GLU C 4 8.988 7.474 5.024 1.00 0.00 H -ATOM 210 HG3 GLU C 4 7.554 7.586 6.106 1.00 0.00 H -ATOM 211 CD GLU C 4 9.134 5.985 6.529 1.00 0.00 C -ATOM 212 OE1 GLU C 4 9.308 6.528 7.648 1.00 0.00 O -ATOM 213 OE2 GLU C 4 9.689 4.933 6.138 1.00 0.00 O -ATOM 214 C GLU C 4 6.731 8.212 3.147 1.00 0.00 C -ATOM 215 O GLU C 4 7.290 8.189 2.029 1.00 0.00 O -ATOM 216 N GLU C 5 6.495 9.398 3.733 1.00 0.00 N -ATOM 217 H GLU C 5 6.443 9.402 4.756 1.00 0.00 H -ATOM 218 CA GLU C 5 6.733 10.723 3.141 1.00 0.00 C -ATOM 219 HA GLU C 5 7.552 10.495 2.422 1.00 0.00 H -ATOM 220 CB GLU C 5 5.497 11.175 2.194 1.00 0.00 C -ATOM 221 HB2 GLU C 5 5.121 10.319 1.617 1.00 0.00 H -ATOM 222 HB3 GLU C 5 4.587 11.338 2.777 1.00 0.00 H -ATOM 223 CG GLU C 5 5.754 12.504 1.389 1.00 0.00 C -ATOM 224 HG2 GLU C 5 6.334 13.164 2.099 1.00 0.00 H -ATOM 225 HG3 GLU C 5 6.260 12.255 0.470 1.00 0.00 H -ATOM 226 CD GLU C 5 4.516 13.377 0.958 1.00 0.00 C -ATOM 227 OE1 GLU C 5 3.492 13.502 1.653 1.00 0.00 O -ATOM 228 OE2 GLU C 5 4.620 14.038 -0.106 1.00 0.00 O -ATOM 229 C GLU C 5 7.339 11.827 4.068 1.00 0.00 C -ATOM 230 O GLU C 5 6.938 11.772 5.282 1.00 0.00 O -ATOM 231 OXT GLU C 5 8.253 12.642 3.719 1.00 0.00 O +ATOM 154 N GLU C 1 1.883 -1.905 0.506 1.00 0.00 N +ATOM 155 H GLU C 1 0.989 -1.587 0.805 1.00 0.00 H +ATOM 156 H2 GLU C 1 1.861 -2.617 -0.247 1.00 0.00 H +ATOM 157 H3 GLU C 1 2.291 -1.067 0.089 1.00 0.00 H +ATOM 158 CA GLU C 1 2.835 -2.359 1.569 1.00 0.00 C +ATOM 159 HA GLU C 1 3.066 -1.500 2.188 1.00 0.00 H +ATOM 160 CB GLU C 1 2.125 -3.390 2.457 1.00 0.00 C +ATOM 161 HB2 GLU C 1 1.490 -4.054 1.864 1.00 0.00 H +ATOM 162 HB3 GLU C 1 2.911 -4.014 2.915 1.00 0.00 H +ATOM 163 CG GLU C 1 1.528 -2.798 3.733 1.00 0.00 C +ATOM 164 HG2 GLU C 1 1.434 -3.562 4.447 1.00 0.00 H +ATOM 165 HG3 GLU C 1 2.242 -2.095 4.081 1.00 0.00 H +ATOM 166 CD GLU C 1 0.166 -2.161 3.428 1.00 0.00 C +ATOM 167 OE1 GLU C 1 0.054 -1.500 2.345 1.00 0.00 O +ATOM 168 OE2 GLU C 1 -0.801 -2.420 4.113 1.00 0.00 O +ATOM 169 C GLU C 1 4.096 -2.919 0.931 1.00 0.00 C +ATOM 170 O GLU C 1 4.843 -3.752 1.415 1.00 0.00 O +ATOM 171 N GLU C 2 4.422 -2.294 -0.155 1.00 0.00 N +ATOM 172 H GLU C 2 3.896 -1.467 -0.465 1.00 0.00 H +ATOM 173 CA GLU C 2 5.485 -2.669 -1.115 1.00 0.00 C +ATOM 174 HA GLU C 2 6.042 -3.474 -0.645 1.00 0.00 H +ATOM 175 CB GLU C 2 4.853 -3.338 -2.336 1.00 0.00 C +ATOM 176 HB2 GLU C 2 5.419 -2.959 -3.154 1.00 0.00 H +ATOM 177 HB3 GLU C 2 5.160 -4.384 -2.401 1.00 0.00 H +ATOM 178 CG GLU C 2 3.401 -3.022 -2.749 1.00 0.00 C +ATOM 179 HG2 GLU C 2 3.021 -2.116 -2.263 1.00 0.00 H +ATOM 180 HG3 GLU C 2 3.427 -3.006 -3.826 1.00 0.00 H +ATOM 181 CD GLU C 2 2.585 -4.193 -2.284 1.00 0.00 C +ATOM 182 OE1 GLU C 2 2.455 -5.226 -2.996 1.00 0.00 O +ATOM 183 OE2 GLU C 2 1.980 -4.099 -1.191 1.00 0.00 O +ATOM 184 C GLU C 2 6.434 -1.480 -1.382 1.00 0.00 C +ATOM 185 O GLU C 2 7.635 -1.703 -1.690 1.00 0.00 O +ATOM 186 N GLU C 3 5.982 -0.234 -1.214 1.00 0.00 N +ATOM 187 H GLU C 3 4.974 -0.169 -1.120 1.00 0.00 H +ATOM 188 CA GLU C 3 6.786 0.946 -0.791 1.00 0.00 C +ATOM 189 HA GLU C 3 7.564 1.130 -1.548 1.00 0.00 H +ATOM 190 CB GLU C 3 5.825 2.180 -0.779 1.00 0.00 C +ATOM 191 HB2 GLU C 3 6.460 2.932 -0.427 1.00 0.00 H +ATOM 192 HB3 GLU C 3 5.576 2.514 -1.775 1.00 0.00 H +ATOM 193 CG GLU C 3 4.510 2.194 0.028 1.00 0.00 C +ATOM 194 HG2 GLU C 3 4.755 2.405 1.079 1.00 0.00 H +ATOM 195 HG3 GLU C 3 3.879 3.057 -0.241 1.00 0.00 H +ATOM 196 CD GLU C 3 3.578 0.964 -0.081 1.00 0.00 C +ATOM 197 OE1 GLU C 3 3.167 0.396 0.962 1.00 0.00 O +ATOM 198 OE2 GLU C 3 3.292 0.431 -1.178 1.00 0.00 O +ATOM 199 C GLU C 3 7.533 0.792 0.591 1.00 0.00 C +ATOM 200 O GLU C 3 6.928 0.253 1.512 1.00 0.00 O +ATOM 201 N GLU C 4 8.781 1.318 0.731 1.00 0.00 N +ATOM 202 H GLU C 4 9.142 1.852 -0.027 1.00 0.00 H +ATOM 203 CA GLU C 4 9.537 1.319 1.960 1.00 0.00 C +ATOM 204 HA GLU C 4 8.868 1.228 2.848 1.00 0.00 H +ATOM 205 CB GLU C 4 10.589 0.144 1.961 1.00 0.00 C +ATOM 206 HB2 GLU C 4 9.967 -0.708 1.676 1.00 0.00 H +ATOM 207 HB3 GLU C 4 11.268 0.235 1.202 1.00 0.00 H +ATOM 208 CG GLU C 4 11.389 -0.197 3.269 1.00 0.00 C +ATOM 209 HG2 GLU C 4 11.965 0.663 3.578 1.00 0.00 H +ATOM 210 HG3 GLU C 4 10.529 -0.286 4.067 1.00 0.00 H +ATOM 211 CD GLU C 4 12.330 -1.399 3.196 1.00 0.00 C +ATOM 212 OE1 GLU C 4 12.632 -1.970 4.281 1.00 0.00 O +ATOM 213 OE2 GLU C 4 12.806 -1.817 2.137 1.00 0.00 O +ATOM 214 C GLU C 4 10.181 2.756 2.035 1.00 0.00 C +ATOM 215 O GLU C 4 10.677 3.292 1.042 1.00 0.00 O +ATOM 216 N GLU C 5 10.273 3.279 3.285 1.00 0.00 N +ATOM 217 H GLU C 5 9.857 2.745 4.019 1.00 0.00 H +ATOM 218 CA GLU C 5 11.023 4.473 3.740 1.00 0.00 C +ATOM 219 HA GLU C 5 11.636 4.659 2.875 1.00 0.00 H +ATOM 220 CB GLU C 5 10.149 5.739 3.852 1.00 0.00 C +ATOM 221 HB2 GLU C 5 9.865 5.958 2.822 1.00 0.00 H +ATOM 222 HB3 GLU C 5 9.267 5.527 4.486 1.00 0.00 H +ATOM 223 CG GLU C 5 10.738 7.025 4.438 1.00 0.00 C +ATOM 224 HG2 GLU C 5 10.869 6.802 5.465 1.00 0.00 H +ATOM 225 HG3 GLU C 5 11.594 7.130 3.761 1.00 0.00 H +ATOM 226 CD GLU C 5 9.889 8.321 4.350 1.00 0.00 C +ATOM 227 OE1 GLU C 5 8.701 8.250 3.941 1.00 0.00 O +ATOM 228 OE2 GLU C 5 10.358 9.366 4.858 1.00 0.00 O +ATOM 229 C GLU C 5 11.985 4.403 4.954 1.00 0.00 C +ATOM 230 O GLU C 5 11.547 3.894 6.049 1.00 0.00 O +ATOM 231 OXT GLU C 5 13.155 4.810 4.830 1.00 0.00 O TER 232 GLU C 5 ENDMDL END diff --git a/amber/test/cases/protein.03/test.json b/amber/test/cases/protein.03/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.03/test.json +++ b/amber/test/cases/protein.03/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.03/test.pdb b/amber/test/cases/protein.03/test.pdb index b0d871ce..61576c07 100644 --- a/amber/test/cases/protein.03/test.pdb +++ b/amber/test/cases/protein.03/test.pdb @@ -1,1097 +1,1097 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N GLY A 1 -7.460 -4.221 -0.226 1.00 0.00 N -ATOM 2 H GLY A 1 -6.923 -3.443 0.336 1.00 0.00 H -ATOM 3 H2 GLY A 1 -6.829 -4.810 -0.730 1.00 0.00 H -ATOM 4 H3 GLY A 1 -7.757 -4.481 0.723 1.00 0.00 H -ATOM 5 CA GLY A 1 -8.589 -3.583 -1.015 1.00 0.00 C -ATOM 6 HA2 GLY A 1 -9.500 -4.018 -1.314 1.00 0.00 H -ATOM 7 HA3 GLY A 1 -8.831 -2.656 -0.626 1.00 0.00 H -ATOM 8 C GLY A 1 -7.964 -3.627 -2.368 1.00 0.00 C -ATOM 9 O GLY A 1 -7.574 -4.760 -2.886 1.00 0.00 O -ATOM 10 N GLY A 2 -7.520 -2.480 -2.958 1.00 0.00 N -ATOM 11 H GLY A 2 -7.629 -1.656 -2.583 1.00 0.00 H -ATOM 12 CA GLY A 2 -6.241 -2.410 -3.584 1.00 0.00 C -ATOM 13 HA2 GLY A 2 -6.095 -3.024 -4.458 1.00 0.00 H -ATOM 14 HA3 GLY A 2 -6.059 -1.473 -3.906 1.00 0.00 H -ATOM 15 C GLY A 2 -5.139 -2.808 -2.594 1.00 0.00 C -ATOM 16 O GLY A 2 -5.308 -2.251 -1.458 1.00 0.00 O -ATOM 17 N GLY A 3 -4.328 -3.744 -2.857 1.00 0.00 N -ATOM 18 H GLY A 3 -4.276 -4.061 -3.769 1.00 0.00 H -ATOM 19 CA GLY A 3 -3.257 -4.331 -1.881 1.00 0.00 C -ATOM 20 HA2 GLY A 3 -2.628 -4.941 -2.488 1.00 0.00 H -ATOM 21 HA3 GLY A 3 -2.768 -3.564 -1.558 1.00 0.00 H -ATOM 22 C GLY A 3 -3.768 -5.069 -0.631 1.00 0.00 C -ATOM 23 O GLY A 3 -4.828 -5.072 -0.138 1.00 0.00 O -ATOM 24 N GLY A 4 -2.648 -5.830 -0.164 1.00 0.00 N -ATOM 25 H GLY A 4 -1.629 -5.702 -0.552 1.00 0.00 H -ATOM 26 CA GLY A 4 -2.442 -6.181 1.241 1.00 0.00 C -ATOM 27 HA2 GLY A 4 -3.138 -7.009 1.460 1.00 0.00 H -ATOM 28 HA3 GLY A 4 -1.395 -6.599 1.380 1.00 0.00 H -ATOM 29 C GLY A 4 -2.428 -5.041 2.249 1.00 0.00 C -ATOM 30 O GLY A 4 -2.166 -3.844 1.885 1.00 0.00 O -ATOM 31 N GLY A 5 -2.754 -5.476 3.441 1.00 0.00 N -ATOM 32 H GLY A 5 -2.689 -6.429 3.442 1.00 0.00 H -ATOM 33 CA GLY A 5 -3.048 -4.641 4.676 1.00 0.00 C -ATOM 34 HA2 GLY A 5 -4.011 -4.520 4.724 1.00 0.00 H -ATOM 35 HA3 GLY A 5 -2.950 -5.175 5.636 1.00 0.00 H -ATOM 36 C GLY A 5 -2.159 -3.359 4.678 1.00 0.00 C -ATOM 37 O GLY A 5 -1.091 -3.514 5.234 1.00 0.00 O -ATOM 38 OXT GLY A 5 -2.556 -2.228 4.520 1.00 0.00 O +ATOM 1 N GLY A 1 -3.539 -3.234 -2.624 1.00 0.00 N +ATOM 2 H GLY A 1 -3.143 -2.436 -2.105 1.00 0.00 H +ATOM 3 H2 GLY A 1 -2.818 -3.596 -3.264 1.00 0.00 H +ATOM 4 H3 GLY A 1 -3.759 -3.954 -1.935 1.00 0.00 H +ATOM 5 CA GLY A 1 -4.650 -2.729 -3.383 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -4.324 -1.997 -4.088 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -5.039 -3.449 -4.025 1.00 0.00 H +ATOM 8 C GLY A 1 -5.680 -2.134 -2.507 1.00 0.00 C +ATOM 9 O GLY A 1 -6.068 -2.748 -1.537 1.00 0.00 O +ATOM 10 N GLY A 2 -6.102 -0.896 -2.738 1.00 0.00 N +ATOM 11 H GLY A 2 -5.725 -0.338 -3.525 1.00 0.00 H +ATOM 12 CA GLY A 2 -7.063 -0.165 -1.939 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -8.047 -0.570 -2.146 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.902 -0.307 -0.854 1.00 0.00 H +ATOM 15 C GLY A 2 -7.139 1.303 -2.296 1.00 0.00 C +ATOM 16 O GLY A 2 -8.150 1.788 -2.785 1.00 0.00 O +ATOM 17 N GLY A 3 -5.965 1.948 -2.120 1.00 0.00 N +ATOM 18 H GLY A 3 -5.295 1.477 -1.537 1.00 0.00 H +ATOM 19 CA GLY A 3 -5.435 2.911 -3.093 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -6.233 3.333 -3.669 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -4.820 3.648 -2.648 1.00 0.00 H +ATOM 22 C GLY A 3 -4.565 2.123 -4.018 1.00 0.00 C +ATOM 23 O GLY A 3 -4.981 1.097 -4.557 1.00 0.00 O +ATOM 24 N GLY A 4 -3.293 2.462 -4.117 1.00 0.00 N +ATOM 25 H GLY A 4 -3.064 3.326 -3.619 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.261 1.456 -4.316 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.473 0.901 -5.238 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.295 1.912 -4.410 1.00 0.00 H +ATOM 29 C GLY A 4 -2.085 0.447 -3.183 1.00 0.00 C +ATOM 30 O GLY A 4 -2.049 -0.745 -3.439 1.00 0.00 O +ATOM 31 N GLY A 5 -2.082 0.976 -1.930 1.00 0.00 N +ATOM 32 H GLY A 5 -1.937 1.963 -1.839 1.00 0.00 H +ATOM 33 CA GLY A 5 -2.019 0.230 -0.727 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -1.300 -0.541 -0.776 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -1.735 0.901 0.061 1.00 0.00 H +ATOM 36 C GLY A 5 -3.381 -0.439 -0.384 1.00 0.00 C +ATOM 37 O GLY A 5 -3.369 -1.693 -0.214 1.00 0.00 O +ATOM 38 OXT GLY A 5 -4.396 0.308 -0.283 1.00 0.00 O TER 39 GLY A 5 -ATOM 40 N HIS B 1 -3.859 -0.255 3.391 1.00 0.00 N -ATOM 41 H HIS B 1 -4.826 0.306 3.423 1.00 0.00 H -ATOM 42 H2 HIS B 1 -3.187 0.500 3.737 1.00 0.00 H -ATOM 43 H3 HIS B 1 -3.911 -0.936 4.046 1.00 0.00 H -ATOM 44 CA HIS B 1 -3.719 -0.690 2.010 1.00 0.00 C -ATOM 45 HA HIS B 1 -2.626 -0.832 2.120 1.00 0.00 H -ATOM 46 CB HIS B 1 -4.482 -1.987 1.724 1.00 0.00 C -ATOM 47 HB2 HIS B 1 -4.187 -2.554 0.727 1.00 0.00 H -ATOM 48 HB3 HIS B 1 -4.230 -2.581 2.485 1.00 0.00 H -ATOM 49 CG HIS B 1 -6.041 -1.972 1.601 1.00 0.00 C -ATOM 50 ND1 HIS B 1 -6.805 -0.868 1.103 1.00 0.00 N -ATOM 51 HD1 HIS B 1 -6.761 -0.136 0.382 1.00 0.00 H -ATOM 52 CE1 HIS B 1 -8.114 -1.128 1.545 1.00 0.00 C -ATOM 53 HE1 HIS B 1 -9.014 -0.553 1.240 1.00 0.00 H -ATOM 54 NE2 HIS B 1 -8.204 -2.200 2.104 1.00 0.00 N -ATOM 55 CD2 HIS B 1 -6.785 -2.786 2.341 1.00 0.00 C -ATOM 56 HD2 HIS B 1 -6.419 -3.579 2.956 1.00 0.00 H -ATOM 57 C HIS B 1 -4.088 0.373 0.941 1.00 0.00 C -ATOM 58 O HIS B 1 -5.116 1.070 1.342 1.00 0.00 O -ATOM 59 N HIS B 2 -3.595 0.555 -0.285 1.00 0.00 N -ATOM 60 H HIS B 2 -3.980 1.423 -0.734 1.00 0.00 H -ATOM 61 CA HIS B 2 -2.414 -0.255 -0.760 1.00 0.00 C -ATOM 62 HA HIS B 2 -2.781 -1.191 -0.823 1.00 0.00 H -ATOM 63 CB HIS B 2 -2.280 -0.009 -2.182 1.00 0.00 C -ATOM 64 HB2 HIS B 2 -3.088 0.251 -2.850 1.00 0.00 H -ATOM 65 HB3 HIS B 2 -1.882 0.899 -2.417 1.00 0.00 H -ATOM 66 CG HIS B 2 -1.690 -1.233 -3.003 1.00 0.00 C -ATOM 67 ND1 HIS B 2 -0.552 -1.929 -2.723 1.00 0.00 N -ATOM 68 HD1 HIS B 2 0.316 -1.768 -2.288 1.00 0.00 H -ATOM 69 CE1 HIS B 2 -0.577 -3.037 -3.581 1.00 0.00 C -ATOM 70 HE1 HIS B 2 0.452 -3.659 -3.715 1.00 0.00 H -ATOM 71 NE2 HIS B 2 -1.576 -2.945 -4.447 1.00 0.00 N -ATOM 72 CD2 HIS B 2 -2.378 -1.811 -4.002 1.00 0.00 C -ATOM 73 HD2 HIS B 2 -3.444 -1.503 -4.357 1.00 0.00 H -ATOM 74 C HIS B 2 -1.113 -0.025 0.005 1.00 0.00 C -ATOM 75 O HIS B 2 -0.593 -0.988 0.599 1.00 0.00 O -ATOM 76 N HIS B 3 -0.613 1.126 0.316 1.00 0.00 N -ATOM 77 H HIS B 3 0.242 1.069 0.774 1.00 0.00 H -ATOM 78 CA HIS B 3 -1.145 2.475 0.171 1.00 0.00 C -ATOM 79 HA HIS B 3 -2.215 2.507 0.457 1.00 0.00 H -ATOM 80 CB HIS B 3 -0.227 3.494 1.023 1.00 0.00 C -ATOM 81 HB2 HIS B 3 0.171 2.914 1.807 1.00 0.00 H -ATOM 82 HB3 HIS B 3 0.496 3.850 0.387 1.00 0.00 H -ATOM 83 CG HIS B 3 -1.132 4.445 1.707 1.00 0.00 C -ATOM 84 ND1 HIS B 3 -0.770 5.745 1.973 1.00 0.00 N -ATOM 85 HD1 HIS B 3 0.027 6.176 1.446 1.00 0.00 H -ATOM 86 CE1 HIS B 3 -1.808 6.374 2.520 1.00 0.00 C -ATOM 87 HE1 HIS B 3 -1.734 7.386 2.733 1.00 0.00 H -ATOM 88 NE2 HIS B 3 -2.739 5.477 2.885 1.00 0.00 N -ATOM 89 CD2 HIS B 3 -2.347 4.256 2.396 1.00 0.00 C -ATOM 90 HD2 HIS B 3 -2.815 3.283 2.510 1.00 0.00 H -ATOM 91 C HIS B 3 -1.116 2.867 -1.330 1.00 0.00 C -ATOM 92 O HIS B 3 -2.155 3.170 -1.924 1.00 0.00 O -ATOM 93 N HIS B 4 0.043 2.787 -1.896 1.00 0.00 N -ATOM 94 H HIS B 4 0.906 2.557 -1.472 1.00 0.00 H -ATOM 95 CA HIS B 4 0.449 3.429 -3.117 1.00 0.00 C -ATOM 96 HA HIS B 4 1.577 3.519 -3.009 1.00 0.00 H -ATOM 97 CB HIS B 4 0.353 2.635 -4.422 1.00 0.00 C -ATOM 98 HB2 HIS B 4 -0.712 2.296 -4.638 1.00 0.00 H -ATOM 99 HB3 HIS B 4 0.609 3.328 -5.285 1.00 0.00 H -ATOM 100 CG HIS B 4 1.052 1.378 -4.403 1.00 0.00 C -ATOM 101 ND1 HIS B 4 2.223 1.200 -3.785 1.00 0.00 N -ATOM 102 HD1 HIS B 4 2.717 1.787 -3.182 1.00 0.00 H -ATOM 103 CE1 HIS B 4 2.626 -0.103 -4.107 1.00 0.00 C -ATOM 104 HE1 HIS B 4 3.566 -0.601 -3.729 1.00 0.00 H -ATOM 105 NE2 HIS B 4 1.686 -0.730 -4.864 1.00 0.00 N -ATOM 106 CD2 HIS B 4 0.708 0.251 -5.022 1.00 0.00 C -ATOM 107 HD2 HIS B 4 -0.121 0.029 -5.651 1.00 0.00 H -ATOM 108 C HIS B 4 -0.176 4.848 -3.212 1.00 0.00 C -ATOM 109 O HIS B 4 -0.934 5.113 -4.149 1.00 0.00 O -ATOM 110 N HIS B 5 0.166 5.699 -2.221 1.00 0.00 N -ATOM 111 H HIS B 5 0.639 5.244 -1.381 1.00 0.00 H -ATOM 112 CA HIS B 5 -0.584 6.800 -1.693 1.00 0.00 C -ATOM 113 HA HIS B 5 -0.726 7.324 -2.533 1.00 0.00 H -ATOM 114 CB HIS B 5 -1.981 6.248 -1.294 1.00 0.00 C -ATOM 115 HB2 HIS B 5 -2.412 5.547 -2.115 1.00 0.00 H -ATOM 116 HB3 HIS B 5 -1.936 5.380 -0.566 1.00 0.00 H -ATOM 117 CG HIS B 5 -3.075 7.221 -0.839 1.00 0.00 C -ATOM 118 ND1 HIS B 5 -2.847 8.374 -0.047 1.00 0.00 N -ATOM 119 HD1 HIS B 5 -2.032 8.940 -0.202 1.00 0.00 H -ATOM 120 CE1 HIS B 5 -3.919 9.175 0.067 1.00 0.00 C -ATOM 121 HE1 HIS B 5 -3.729 9.949 0.745 1.00 0.00 H -ATOM 122 NE2 HIS B 5 -5.018 8.543 -0.407 1.00 0.00 N -ATOM 123 CD2 HIS B 5 -4.420 7.358 -1.122 1.00 0.00 C -ATOM 124 HD2 HIS B 5 -5.090 6.649 -1.645 1.00 0.00 H -ATOM 125 C HIS B 5 0.165 7.597 -0.639 1.00 0.00 C -ATOM 126 O HIS B 5 -0.047 8.769 -0.485 1.00 0.00 O -ATOM 127 OXT HIS B 5 0.935 7.057 0.208 1.00 0.00 O +ATOM 40 N HIS B 1 -5.823 -1.777 0.981 1.00 0.00 N +ATOM 41 H HIS B 1 -6.227 -0.937 0.587 1.00 0.00 H +ATOM 42 H2 HIS B 1 -6.505 -2.538 1.155 1.00 0.00 H +ATOM 43 H3 HIS B 1 -5.151 -2.083 0.335 1.00 0.00 H +ATOM 44 CA HIS B 1 -5.165 -1.325 2.216 1.00 0.00 C +ATOM 45 HA HIS B 1 -4.456 -0.612 1.849 1.00 0.00 H +ATOM 46 CB HIS B 1 -6.025 -0.497 3.117 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -6.754 -1.197 3.488 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -5.525 -0.052 3.892 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.829 0.540 2.393 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.433 1.817 1.950 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.636 2.344 2.324 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.462 2.465 1.321 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -7.382 3.422 0.892 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.481 1.548 1.248 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -8.092 0.350 1.882 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -8.737 -0.530 2.006 1.00 0.00 H +ATOM 57 C HIS B 1 -4.511 -2.530 2.817 1.00 0.00 C +ATOM 58 O HIS B 1 -5.153 -3.332 3.502 1.00 0.00 O +ATOM 59 N HIS B 2 -3.227 -2.758 2.561 1.00 0.00 N +ATOM 60 H HIS B 2 -2.775 -2.247 1.815 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.384 -3.686 3.390 1.00 0.00 C +ATOM 62 HA HIS B 2 -3.011 -4.331 3.955 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.520 -4.495 2.437 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -0.637 -3.949 2.086 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -1.136 -5.373 2.929 1.00 0.00 H +ATOM 66 CG HIS B 2 -2.194 -5.051 1.229 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -3.059 -6.128 1.221 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -3.252 -6.752 2.021 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -3.497 -6.377 -0.035 1.00 0.00 C +ATOM 70 HE1 HIS B 2 -4.087 -7.218 -0.331 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -2.995 -5.454 -0.828 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.181 -4.606 -0.035 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -1.561 -3.782 -0.415 1.00 0.00 H +ATOM 74 C HIS B 2 -1.616 -2.863 4.500 1.00 0.00 C +ATOM 75 O HIS B 2 -2.247 -2.058 5.175 1.00 0.00 O +ATOM 76 N HIS B 3 -0.308 -3.052 4.587 1.00 0.00 N +ATOM 77 H HIS B 3 0.152 -3.583 3.861 1.00 0.00 H +ATOM 78 CA HIS B 3 0.541 -2.257 5.455 1.00 0.00 C +ATOM 79 HA HIS B 3 0.249 -1.140 5.303 1.00 0.00 H +ATOM 80 CB HIS B 3 0.288 -2.595 6.944 1.00 0.00 C +ATOM 81 HB2 HIS B 3 -0.569 -3.264 6.999 1.00 0.00 H +ATOM 82 HB3 HIS B 3 1.122 -3.067 7.403 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.085 -1.285 7.633 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -1.258 -0.674 7.292 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -1.946 -1.168 6.671 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.266 0.565 7.825 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -2.063 1.281 7.683 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -0.117 0.679 8.535 1.00 0.00 N +ATOM 89 CD2 HIS B 3 0.709 -0.431 8.317 1.00 0.00 C +ATOM 90 HD2 HIS B 3 1.595 -0.689 8.801 1.00 0.00 H +ATOM 91 C HIS B 3 2.094 -2.189 5.128 1.00 0.00 C +ATOM 92 O HIS B 3 2.908 -2.211 6.033 1.00 0.00 O +ATOM 93 N HIS B 4 2.631 -2.144 3.909 1.00 0.00 N +ATOM 94 H HIS B 4 3.640 -2.306 3.997 1.00 0.00 H +ATOM 95 CA HIS B 4 2.079 -2.069 2.622 1.00 0.00 C +ATOM 96 HA HIS B 4 2.840 -1.394 2.199 1.00 0.00 H +ATOM 97 CB HIS B 4 2.188 -3.379 1.849 1.00 0.00 C +ATOM 98 HB2 HIS B 4 3.093 -3.886 2.135 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.380 -3.985 2.189 1.00 0.00 H +ATOM 100 CG HIS B 4 2.126 -3.286 0.412 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.608 -2.301 -0.425 1.00 0.00 N +ATOM 102 HD1 HIS B 4 3.157 -1.497 -0.075 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.004 -2.421 -1.610 1.00 0.00 C +ATOM 104 HE1 HIS B 4 2.256 -1.638 -2.427 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.220 -3.508 -1.696 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.295 -4.030 -0.362 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.688 -4.906 -0.055 1.00 0.00 H +ATOM 108 C HIS B 4 0.819 -1.201 2.428 1.00 0.00 C +ATOM 109 O HIS B 4 -0.151 -1.627 1.789 1.00 0.00 O +ATOM 110 N HIS B 5 0.771 -0.019 3.021 1.00 0.00 N +ATOM 111 H HIS B 5 1.560 0.282 3.517 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.260 1.023 2.807 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.456 1.083 1.745 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.552 0.655 3.591 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -1.990 -0.201 3.103 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.444 0.508 4.666 1.00 0.00 H +ATOM 117 CG HIS B 5 -2.481 1.886 3.584 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.383 2.914 4.506 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -1.580 3.095 5.137 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.259 3.875 4.143 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.269 4.812 4.575 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.011 3.479 3.107 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -3.535 2.165 2.777 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -3.789 1.541 1.937 1.00 0.00 H +ATOM 125 C HIS B 5 0.373 2.313 3.296 1.00 0.00 C +ATOM 126 O HIS B 5 0.751 2.410 4.488 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.615 3.132 2.377 1.00 0.00 O TER 128 HIS B 5 -ATOM 129 N HIS C 1 0.741 -1.570 5.414 1.00 0.00 N -ATOM 130 H HIS C 1 1.736 -1.352 5.625 1.00 0.00 H -ATOM 131 H2 HIS C 1 0.451 -2.568 5.673 1.00 0.00 H -ATOM 132 H3 HIS C 1 -0.091 -0.995 5.845 1.00 0.00 H -ATOM 133 CA HIS C 1 0.448 -1.394 3.938 1.00 0.00 C -ATOM 134 HA HIS C 1 -0.708 -1.579 3.940 1.00 0.00 H -ATOM 135 CB HIS C 1 0.873 0.055 3.639 1.00 0.00 C -ATOM 136 HB2 HIS C 1 1.988 0.144 3.730 1.00 0.00 H -ATOM 137 HB3 HIS C 1 0.649 0.074 2.557 1.00 0.00 H -ATOM 138 CG HIS C 1 0.097 1.170 4.292 1.00 0.00 C -ATOM 139 ND1 HIS C 1 -1.243 1.240 4.355 1.00 0.00 N -ATOM 140 CE1 HIS C 1 -1.515 2.573 4.775 1.00 0.00 C -ATOM 141 HE1 HIS C 1 -2.606 2.855 5.028 1.00 0.00 H -ATOM 142 NE2 HIS C 1 -0.406 3.201 5.000 1.00 0.00 N -ATOM 143 HE2 HIS C 1 -0.352 4.147 5.291 1.00 0.00 H -ATOM 144 CD2 HIS C 1 0.655 2.352 4.710 1.00 0.00 C -ATOM 145 HD2 HIS C 1 1.747 2.660 4.463 1.00 0.00 H -ATOM 146 C HIS C 1 1.325 -2.328 3.347 1.00 0.00 C -ATOM 147 O HIS C 1 2.426 -2.657 3.769 1.00 0.00 O -ATOM 148 N HIS C 2 0.796 -2.991 2.235 1.00 0.00 N -ATOM 149 H HIS C 2 -0.053 -2.975 1.775 1.00 0.00 H -ATOM 150 CA HIS C 2 1.547 -3.495 1.009 1.00 0.00 C -ATOM 151 HA HIS C 2 2.389 -3.961 1.564 1.00 0.00 H -ATOM 152 CB HIS C 2 0.807 -4.381 0.361 1.00 0.00 C -ATOM 153 HB2 HIS C 2 0.238 -5.004 0.878 1.00 0.00 H -ATOM 154 HB3 HIS C 2 -0.041 -3.844 -0.180 1.00 0.00 H -ATOM 155 CG HIS C 2 1.374 -5.120 -0.866 1.00 0.00 C -ATOM 156 ND1 HIS C 2 0.624 -5.989 -1.698 1.00 0.00 N -ATOM 157 CE1 HIS C 2 1.405 -6.360 -2.631 1.00 0.00 C -ATOM 158 HE1 HIS C 2 1.120 -6.921 -3.402 1.00 0.00 H -ATOM 159 NE2 HIS C 2 2.620 -5.883 -2.436 1.00 0.00 N -ATOM 160 HE2 HIS C 2 3.431 -6.043 -3.122 1.00 0.00 H -ATOM 161 CD2 HIS C 2 2.697 -5.075 -1.349 1.00 0.00 C -ATOM 162 HD2 HIS C 2 3.517 -4.391 -1.078 1.00 0.00 H -ATOM 163 C HIS C 2 2.012 -2.235 0.146 1.00 0.00 C -ATOM 164 O HIS C 2 1.884 -2.104 -1.000 1.00 0.00 O -ATOM 165 N HIS C 3 2.618 -1.339 0.909 1.00 0.00 N -ATOM 166 H HIS C 3 2.597 -1.462 1.927 1.00 0.00 H -ATOM 167 CA HIS C 3 3.402 -0.142 0.354 1.00 0.00 C -ATOM 168 HA HIS C 3 3.797 -0.272 -0.642 1.00 0.00 H -ATOM 169 CB HIS C 3 2.447 0.950 0.166 1.00 0.00 C -ATOM 170 HB2 HIS C 3 1.751 0.544 -0.594 1.00 0.00 H -ATOM 171 HB3 HIS C 3 1.961 1.368 1.072 1.00 0.00 H -ATOM 172 CG HIS C 3 2.965 2.285 -0.226 1.00 0.00 C -ATOM 173 ND1 HIS C 3 3.247 2.740 -1.483 1.00 0.00 N -ATOM 174 CE1 HIS C 3 3.819 3.957 -1.460 1.00 0.00 C -ATOM 175 HE1 HIS C 3 4.537 4.464 -2.101 1.00 0.00 H -ATOM 176 NE2 HIS C 3 3.897 4.255 -0.054 1.00 0.00 N -ATOM 177 HE2 HIS C 3 4.289 5.175 0.286 1.00 0.00 H -ATOM 178 CD2 HIS C 3 3.427 3.227 0.581 1.00 0.00 C -ATOM 179 HD2 HIS C 3 3.452 3.423 1.646 1.00 0.00 H -ATOM 180 C HIS C 3 4.460 0.209 1.437 1.00 0.00 C -ATOM 181 O HIS C 3 4.170 0.769 2.447 1.00 0.00 O -ATOM 182 N HIS C 4 5.809 -0.331 1.273 1.00 0.00 N -ATOM 183 H HIS C 4 6.494 0.288 1.926 1.00 0.00 H -ATOM 184 CA HIS C 4 6.379 -1.060 0.180 1.00 0.00 C -ATOM 185 HA HIS C 4 7.438 -1.229 0.366 1.00 0.00 H -ATOM 186 CB HIS C 4 5.886 -2.565 0.226 1.00 0.00 C -ATOM 187 HB2 HIS C 4 6.194 -2.921 1.267 1.00 0.00 H -ATOM 188 HB3 HIS C 4 4.879 -2.666 -0.137 1.00 0.00 H -ATOM 189 CG HIS C 4 6.692 -3.516 -0.727 1.00 0.00 C -ATOM 190 ND1 HIS C 4 6.094 -4.703 -1.248 1.00 0.00 N -ATOM 191 CE1 HIS C 4 6.959 -5.003 -2.286 1.00 0.00 C -ATOM 192 HE1 HIS C 4 6.523 -5.297 -3.259 1.00 0.00 H -ATOM 193 NE2 HIS C 4 8.065 -4.277 -2.286 1.00 0.00 N -ATOM 194 HE2 HIS C 4 8.695 -4.238 -3.163 1.00 0.00 H -ATOM 195 CD2 HIS C 4 7.907 -3.349 -1.303 1.00 0.00 C -ATOM 196 HD2 HIS C 4 8.489 -2.505 -1.237 1.00 0.00 H -ATOM 197 C HIS C 4 6.377 -0.567 -1.231 1.00 0.00 C -ATOM 198 O HIS C 4 5.633 -1.012 -2.114 1.00 0.00 O -ATOM 199 N HIS C 5 7.176 0.445 -1.671 1.00 0.00 N -ATOM 200 H HIS C 5 7.305 0.414 -2.694 1.00 0.00 H -ATOM 201 CA HIS C 5 7.882 1.518 -0.812 1.00 0.00 C -ATOM 202 HA HIS C 5 8.617 2.065 -1.421 1.00 0.00 H -ATOM 203 CB HIS C 5 6.837 2.579 -0.577 1.00 0.00 C -ATOM 204 HB2 HIS C 5 6.306 2.943 -1.475 1.00 0.00 H -ATOM 205 HB3 HIS C 5 6.044 2.110 -0.082 1.00 0.00 H -ATOM 206 CG HIS C 5 7.312 3.838 -0.005 1.00 0.00 C -ATOM 207 ND1 HIS C 5 7.637 5.026 -0.746 1.00 0.00 N -ATOM 208 CE1 HIS C 5 7.847 5.935 0.205 1.00 0.00 C -ATOM 209 HE1 HIS C 5 8.122 6.961 -0.032 1.00 0.00 H -ATOM 210 NE2 HIS C 5 7.763 5.452 1.425 1.00 0.00 N -ATOM 211 HE2 HIS C 5 8.158 5.918 2.233 1.00 0.00 H -ATOM 212 CD2 HIS C 5 7.344 4.154 1.277 1.00 0.00 C -ATOM 213 HD2 HIS C 5 7.080 3.449 1.979 1.00 0.00 H -ATOM 214 C HIS C 5 8.638 0.880 0.482 1.00 0.00 C -ATOM 215 O HIS C 5 8.080 1.142 1.558 1.00 0.00 O -ATOM 216 OXT HIS C 5 9.524 0.029 0.189 1.00 0.00 O +ATOM 129 N HIS C 1 2.259 2.590 0.199 1.00 0.00 N +ATOM 130 H HIS C 1 2.049 3.061 1.079 1.00 0.00 H +ATOM 131 H2 HIS C 1 3.110 3.007 -0.169 1.00 0.00 H +ATOM 132 H3 HIS C 1 2.448 1.629 0.482 1.00 0.00 H +ATOM 133 CA HIS C 1 1.137 2.684 -0.717 1.00 0.00 C +ATOM 134 HA HIS C 1 0.349 2.364 -0.049 1.00 0.00 H +ATOM 135 CB HIS C 1 0.738 4.128 -1.173 1.00 0.00 C +ATOM 136 HB2 HIS C 1 1.413 4.855 -0.707 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.699 4.236 -2.261 1.00 0.00 H +ATOM 138 CG HIS C 1 -0.666 4.373 -0.708 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.836 3.837 -1.344 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -2.774 3.935 -0.413 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -3.826 3.655 -0.570 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -2.299 4.485 0.674 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -2.830 4.480 1.565 1.00 0.00 H +ATOM 144 CD2 HIS C 1 -1.030 4.761 0.533 1.00 0.00 C +ATOM 145 HD2 HIS C 1 -0.315 5.131 1.340 1.00 0.00 H +ATOM 146 C HIS C 1 1.238 1.596 -1.793 1.00 0.00 C +ATOM 147 O HIS C 1 1.553 0.464 -1.466 1.00 0.00 O +ATOM 148 N HIS C 2 1.139 1.977 -3.047 1.00 0.00 N +ATOM 149 H HIS C 2 0.904 2.957 -3.235 1.00 0.00 H +ATOM 150 CA HIS C 2 1.838 1.257 -4.194 1.00 0.00 C +ATOM 151 HA HIS C 2 2.657 0.703 -3.757 1.00 0.00 H +ATOM 152 CB HIS C 2 0.950 0.189 -4.837 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.498 -0.301 -3.991 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.233 0.620 -5.496 1.00 0.00 H +ATOM 155 CG HIS C 2 1.856 -0.753 -5.624 1.00 0.00 C +ATOM 156 ND1 HIS C 2 2.788 -0.390 -6.562 1.00 0.00 N +ATOM 157 CE1 HIS C 2 3.531 -1.530 -6.730 1.00 0.00 C +ATOM 158 HE1 HIS C 2 4.437 -1.487 -7.351 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.981 -2.553 -6.048 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.444 -3.386 -5.792 1.00 0.00 H +ATOM 161 CD2 HIS C 2 1.937 -2.084 -5.383 1.00 0.00 C +ATOM 162 HD2 HIS C 2 1.363 -2.661 -4.677 1.00 0.00 H +ATOM 163 C HIS C 2 2.432 2.304 -5.146 1.00 0.00 C +ATOM 164 O HIS C 2 1.637 3.031 -5.805 1.00 0.00 O +ATOM 165 N HIS C 3 3.699 2.706 -5.143 1.00 0.00 N +ATOM 166 H HIS C 3 3.849 3.342 -5.922 1.00 0.00 H +ATOM 167 CA HIS C 3 4.799 2.290 -4.194 1.00 0.00 C +ATOM 168 HA HIS C 3 5.229 1.367 -4.542 1.00 0.00 H +ATOM 169 CB HIS C 3 5.923 3.377 -4.258 1.00 0.00 C +ATOM 170 HB2 HIS C 3 6.251 3.407 -5.277 1.00 0.00 H +ATOM 171 HB3 HIS C 3 5.486 4.382 -4.061 1.00 0.00 H +ATOM 172 CG HIS C 3 7.220 3.177 -3.500 1.00 0.00 C +ATOM 173 ND1 HIS C 3 8.134 2.265 -3.911 1.00 0.00 N +ATOM 174 CE1 HIS C 3 8.994 2.077 -2.891 1.00 0.00 C +ATOM 175 HE1 HIS C 3 9.767 1.356 -2.834 1.00 0.00 H +ATOM 176 NE2 HIS C 3 8.643 2.814 -1.822 1.00 0.00 N +ATOM 177 HE2 HIS C 3 9.039 2.847 -0.855 1.00 0.00 H +ATOM 178 CD2 HIS C 3 7.481 3.497 -2.198 1.00 0.00 C +ATOM 179 HD2 HIS C 3 6.861 4.065 -1.529 1.00 0.00 H +ATOM 180 C HIS C 3 4.317 2.178 -2.742 1.00 0.00 C +ATOM 181 O HIS C 3 3.709 3.103 -2.209 1.00 0.00 O +ATOM 182 N HIS C 4 4.355 1.023 -2.076 1.00 0.00 N +ATOM 183 H HIS C 4 3.784 1.039 -1.265 1.00 0.00 H +ATOM 184 CA HIS C 4 5.140 -0.233 -2.183 1.00 0.00 C +ATOM 185 HA HIS C 4 4.640 -0.899 -1.467 1.00 0.00 H +ATOM 186 CB HIS C 4 4.873 -1.081 -3.435 1.00 0.00 C +ATOM 187 HB2 HIS C 4 3.849 -0.964 -3.708 1.00 0.00 H +ATOM 188 HB3 HIS C 4 5.524 -0.717 -4.189 1.00 0.00 H +ATOM 189 CG HIS C 4 5.153 -2.575 -3.279 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.016 -3.533 -4.298 1.00 0.00 N +ATOM 191 CE1 HIS C 4 5.068 -4.746 -3.711 1.00 0.00 C +ATOM 192 HE1 HIS C 4 4.919 -5.650 -4.296 1.00 0.00 H +ATOM 193 NE2 HIS C 4 5.262 -4.555 -2.372 1.00 0.00 N +ATOM 194 HE2 HIS C 4 5.363 -5.302 -1.727 1.00 0.00 H +ATOM 195 CD2 HIS C 4 5.348 -3.212 -2.082 1.00 0.00 C +ATOM 196 HD2 HIS C 4 5.372 -2.793 -1.136 1.00 0.00 H +ATOM 197 C HIS C 4 6.584 -0.073 -1.637 1.00 0.00 C +ATOM 198 O HIS C 4 7.497 -0.428 -2.346 1.00 0.00 O +ATOM 199 N HIS C 5 6.862 0.452 -0.461 1.00 0.00 N +ATOM 200 H HIS C 5 7.842 0.455 -0.339 1.00 0.00 H +ATOM 201 CA HIS C 5 6.065 0.808 0.769 1.00 0.00 C +ATOM 202 HA HIS C 5 6.610 0.444 1.621 1.00 0.00 H +ATOM 203 CB HIS C 5 5.930 2.314 0.865 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.912 2.709 1.014 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.569 2.602 -0.111 1.00 0.00 H +ATOM 206 CG HIS C 5 4.964 2.874 1.913 1.00 0.00 C +ATOM 207 ND1 HIS C 5 4.254 4.075 1.835 1.00 0.00 N +ATOM 208 CE1 HIS C 5 3.456 4.154 2.906 1.00 0.00 C +ATOM 209 HE1 HIS C 5 2.665 4.923 3.072 1.00 0.00 H +ATOM 210 NE2 HIS C 5 3.602 3.051 3.676 1.00 0.00 N +ATOM 211 HE2 HIS C 5 2.929 2.746 4.386 1.00 0.00 H +ATOM 212 CD2 HIS C 5 4.560 2.257 3.062 1.00 0.00 C +ATOM 213 HD2 HIS C 5 4.840 1.264 3.340 1.00 0.00 H +ATOM 214 C HIS C 5 4.799 -0.040 0.861 1.00 0.00 C +ATOM 215 O HIS C 5 3.684 0.444 0.650 1.00 0.00 O +ATOM 216 OXT HIS C 5 4.907 -1.248 1.082 1.00 0.00 O TER 217 HIS C 5 ENDMDL MODEL 2 -ATOM 1 N GLY A 1 -7.143 -3.951 0.208 1.00 0.00 N -ATOM 2 H GLY A 1 -6.334 -3.294 0.184 1.00 0.00 H -ATOM 3 H2 GLY A 1 -6.930 -4.904 0.025 1.00 0.00 H -ATOM 4 H3 GLY A 1 -7.431 -3.953 1.195 1.00 0.00 H -ATOM 5 CA GLY A 1 -8.144 -3.472 -0.697 1.00 0.00 C -ATOM 6 HA2 GLY A 1 -9.111 -3.981 -0.713 1.00 0.00 H -ATOM 7 HA3 GLY A 1 -8.098 -2.350 -0.525 1.00 0.00 H -ATOM 8 C GLY A 1 -7.677 -3.771 -2.082 1.00 0.00 C -ATOM 9 O GLY A 1 -7.436 -4.936 -2.389 1.00 0.00 O -ATOM 10 N GLY A 2 -7.224 -2.750 -2.841 1.00 0.00 N -ATOM 11 H GLY A 2 -7.235 -1.786 -2.547 1.00 0.00 H -ATOM 12 CA GLY A 2 -5.966 -2.965 -3.586 1.00 0.00 C -ATOM 13 HA2 GLY A 2 -5.927 -3.740 -4.360 1.00 0.00 H -ATOM 14 HA3 GLY A 2 -5.623 -2.204 -4.227 1.00 0.00 H -ATOM 15 C GLY A 2 -4.872 -3.337 -2.600 1.00 0.00 C -ATOM 16 O GLY A 2 -4.676 -2.562 -1.638 1.00 0.00 O -ATOM 17 N GLY A 3 -4.087 -4.378 -2.721 1.00 0.00 N -ATOM 18 H GLY A 3 -4.087 -4.781 -3.723 1.00 0.00 H -ATOM 19 CA GLY A 3 -2.961 -4.814 -1.914 1.00 0.00 C -ATOM 20 HA2 GLY A 3 -2.571 -5.798 -2.240 1.00 0.00 H -ATOM 21 HA3 GLY A 3 -1.987 -4.170 -2.046 1.00 0.00 H -ATOM 22 C GLY A 3 -3.168 -5.030 -0.410 1.00 0.00 C -ATOM 23 O GLY A 3 -4.263 -4.738 0.094 1.00 0.00 O -ATOM 24 N GLY A 4 -2.176 -5.808 0.143 1.00 0.00 N -ATOM 25 H GLY A 4 -1.338 -5.858 -0.283 1.00 0.00 H -ATOM 26 CA GLY A 4 -2.283 -6.240 1.545 1.00 0.00 C -ATOM 27 HA2 GLY A 4 -3.049 -7.018 1.658 1.00 0.00 H -ATOM 28 HA3 GLY A 4 -1.346 -6.696 1.849 1.00 0.00 H -ATOM 29 C GLY A 4 -2.459 -5.049 2.597 1.00 0.00 C -ATOM 30 O GLY A 4 -2.191 -3.908 2.213 1.00 0.00 O -ATOM 31 N GLY A 5 -2.932 -5.351 3.793 1.00 0.00 N -ATOM 32 H GLY A 5 -2.951 -6.360 3.878 1.00 0.00 H -ATOM 33 CA GLY A 5 -3.461 -4.453 4.765 1.00 0.00 C -ATOM 34 HA2 GLY A 5 -4.389 -3.985 4.383 1.00 0.00 H -ATOM 35 HA3 GLY A 5 -3.733 -5.012 5.629 1.00 0.00 H -ATOM 36 C GLY A 5 -2.476 -3.415 5.225 1.00 0.00 C -ATOM 37 O GLY A 5 -1.462 -3.801 5.849 1.00 0.00 O -ATOM 38 OXT GLY A 5 -2.677 -2.230 4.846 1.00 0.00 O +ATOM 1 N GLY A 1 -3.541 -3.074 -2.715 1.00 0.00 N +ATOM 2 H GLY A 1 -3.179 -2.276 -2.168 1.00 0.00 H +ATOM 3 H2 GLY A 1 -2.879 -3.355 -3.462 1.00 0.00 H +ATOM 4 H3 GLY A 1 -3.785 -3.895 -2.134 1.00 0.00 H +ATOM 5 CA GLY A 1 -4.700 -2.655 -3.500 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -4.442 -1.802 -4.163 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -5.097 -3.451 -4.117 1.00 0.00 H +ATOM 8 C GLY A 1 -5.797 -2.081 -2.559 1.00 0.00 C +ATOM 9 O GLY A 1 -6.365 -2.794 -1.682 1.00 0.00 O +ATOM 10 N GLY A 2 -6.004 -0.769 -2.698 1.00 0.00 N +ATOM 11 H GLY A 2 -5.566 -0.320 -3.509 1.00 0.00 H +ATOM 12 CA GLY A 2 -7.112 -0.150 -2.028 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -8.114 -0.484 -2.242 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.978 -0.197 -0.938 1.00 0.00 H +ATOM 15 C GLY A 2 -6.999 1.302 -2.451 1.00 0.00 C +ATOM 16 O GLY A 2 -7.794 1.836 -3.224 1.00 0.00 O +ATOM 17 N GLY A 3 -5.869 1.927 -2.127 1.00 0.00 N +ATOM 18 H GLY A 3 -5.264 1.439 -1.501 1.00 0.00 H +ATOM 19 CA GLY A 3 -5.230 2.732 -3.221 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -5.910 3.193 -3.941 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -4.641 3.575 -2.802 1.00 0.00 H +ATOM 22 C GLY A 3 -4.323 1.895 -4.099 1.00 0.00 C +ATOM 23 O GLY A 3 -4.703 0.760 -4.490 1.00 0.00 O +ATOM 24 N GLY A 4 -3.092 2.346 -4.227 1.00 0.00 N +ATOM 25 H GLY A 4 -2.827 3.298 -3.933 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.007 1.353 -4.374 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.140 0.792 -5.289 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.064 1.890 -4.406 1.00 0.00 H +ATOM 29 C GLY A 4 -2.047 0.317 -3.215 1.00 0.00 C +ATOM 30 O GLY A 4 -2.265 -0.886 -3.522 1.00 0.00 O +ATOM 31 N GLY A 5 -1.864 0.773 -1.965 1.00 0.00 N +ATOM 32 H GLY A 5 -1.781 1.751 -1.802 1.00 0.00 H +ATOM 33 CA GLY A 5 -2.038 0.013 -0.788 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -1.443 -0.882 -0.964 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -1.700 0.595 0.086 1.00 0.00 H +ATOM 36 C GLY A 5 -3.375 -0.549 -0.484 1.00 0.00 C +ATOM 37 O GLY A 5 -3.655 -1.751 -0.367 1.00 0.00 O +ATOM 38 OXT GLY A 5 -4.278 0.276 -0.403 1.00 0.00 O TER 39 GLY A 5 -ATOM 40 N HIS B 1 -3.821 -0.129 3.392 1.00 0.00 N -ATOM 41 H HIS B 1 -4.784 0.160 3.578 1.00 0.00 H -ATOM 42 H2 HIS B 1 -3.138 0.565 3.667 1.00 0.00 H -ATOM 43 H3 HIS B 1 -3.500 -1.007 3.900 1.00 0.00 H -ATOM 44 CA HIS B 1 -3.554 -0.567 2.040 1.00 0.00 C -ATOM 45 HA HIS B 1 -2.547 -0.892 1.962 1.00 0.00 H -ATOM 46 CB HIS B 1 -4.528 -1.753 1.801 1.00 0.00 C -ATOM 47 HB2 HIS B 1 -4.414 -2.091 0.789 1.00 0.00 H -ATOM 48 HB3 HIS B 1 -4.203 -2.450 2.597 1.00 0.00 H -ATOM 49 CG HIS B 1 -5.988 -1.443 1.974 1.00 0.00 C -ATOM 50 ND1 HIS B 1 -6.833 -0.520 1.439 1.00 0.00 N -ATOM 51 HD1 HIS B 1 -6.616 0.283 1.026 1.00 0.00 H -ATOM 52 CE1 HIS B 1 -8.136 -0.812 1.749 1.00 0.00 C -ATOM 53 HE1 HIS B 1 -8.782 -0.133 1.592 1.00 0.00 H -ATOM 54 NE2 HIS B 1 -8.129 -1.951 2.430 1.00 0.00 N -ATOM 55 CD2 HIS B 1 -6.779 -2.322 2.647 1.00 0.00 C -ATOM 56 HD2 HIS B 1 -6.457 -3.125 3.227 1.00 0.00 H -ATOM 57 C HIS B 1 -3.721 0.659 1.124 1.00 0.00 C -ATOM 58 O HIS B 1 -4.338 1.607 1.612 1.00 0.00 O -ATOM 59 N HIS B 2 -3.176 0.708 -0.029 1.00 0.00 N -ATOM 60 H HIS B 2 -3.236 1.615 -0.598 1.00 0.00 H -ATOM 61 CA HIS B 2 -2.114 -0.222 -0.398 1.00 0.00 C -ATOM 62 HA HIS B 2 -2.387 -1.307 -0.142 1.00 0.00 H -ATOM 63 CB HIS B 2 -1.779 -0.018 -1.869 1.00 0.00 C -ATOM 64 HB2 HIS B 2 -2.429 0.582 -2.521 1.00 0.00 H -ATOM 65 HB3 HIS B 2 -0.813 0.467 -1.742 1.00 0.00 H -ATOM 66 CG HIS B 2 -1.622 -1.313 -2.625 1.00 0.00 C -ATOM 67 ND1 HIS B 2 -0.480 -2.092 -2.732 1.00 0.00 N -ATOM 68 HD1 HIS B 2 0.338 -1.860 -2.221 1.00 0.00 H -ATOM 69 CE1 HIS B 2 -0.703 -2.867 -3.828 1.00 0.00 C -ATOM 70 HE1 HIS B 2 0.062 -3.556 -4.318 1.00 0.00 H -ATOM 71 NE2 HIS B 2 -1.899 -2.648 -4.394 1.00 0.00 N -ATOM 72 CD2 HIS B 2 -2.514 -1.679 -3.610 1.00 0.00 C -ATOM 73 HD2 HIS B 2 -3.413 -1.116 -3.917 1.00 0.00 H -ATOM 74 C HIS B 2 -0.931 -0.042 0.545 1.00 0.00 C -ATOM 75 O HIS B 2 -0.505 -1.003 1.277 1.00 0.00 O -ATOM 76 N HIS B 3 -0.367 1.133 0.836 1.00 0.00 N -ATOM 77 H HIS B 3 0.219 1.168 1.642 1.00 0.00 H -ATOM 78 CA HIS B 3 -0.759 2.441 0.510 1.00 0.00 C -ATOM 79 HA HIS B 3 -1.816 2.447 0.858 1.00 0.00 H -ATOM 80 CB HIS B 3 0.043 3.546 1.285 1.00 0.00 C -ATOM 81 HB2 HIS B 3 0.726 3.216 2.002 1.00 0.00 H -ATOM 82 HB3 HIS B 3 0.716 4.143 0.579 1.00 0.00 H -ATOM 83 CG HIS B 3 -0.883 4.518 2.038 1.00 0.00 C -ATOM 84 ND1 HIS B 3 -0.694 5.885 2.031 1.00 0.00 N -ATOM 85 HD1 HIS B 3 -0.159 6.445 1.363 1.00 0.00 H -ATOM 86 CE1 HIS B 3 -1.711 6.362 2.767 1.00 0.00 C -ATOM 87 HE1 HIS B 3 -1.933 7.378 2.868 1.00 0.00 H -ATOM 88 NE2 HIS B 3 -2.452 5.360 3.283 1.00 0.00 N -ATOM 89 CD2 HIS B 3 -1.969 4.137 2.763 1.00 0.00 C -ATOM 90 HD2 HIS B 3 -2.388 3.167 3.003 1.00 0.00 H -ATOM 91 C HIS B 3 -0.934 2.810 -0.989 1.00 0.00 C -ATOM 92 O HIS B 3 -2.035 2.896 -1.506 1.00 0.00 O -ATOM 93 N HIS B 4 0.163 2.902 -1.767 1.00 0.00 N -ATOM 94 H HIS B 4 1.050 2.646 -1.193 1.00 0.00 H -ATOM 95 CA HIS B 4 0.279 3.367 -3.129 1.00 0.00 C -ATOM 96 HA HIS B 4 1.374 3.480 -3.300 1.00 0.00 H -ATOM 97 CB HIS B 4 -0.004 2.235 -4.091 1.00 0.00 C -ATOM 98 HB2 HIS B 4 -1.026 1.992 -3.890 1.00 0.00 H -ATOM 99 HB3 HIS B 4 0.007 2.721 -5.092 1.00 0.00 H -ATOM 100 CG HIS B 4 0.893 1.036 -4.013 1.00 0.00 C -ATOM 101 ND1 HIS B 4 1.948 0.748 -3.176 1.00 0.00 N -ATOM 102 HD1 HIS B 4 2.185 1.311 -2.321 1.00 0.00 H -ATOM 103 CE1 HIS B 4 2.425 -0.460 -3.454 1.00 0.00 C -ATOM 104 HE1 HIS B 4 3.288 -0.901 -2.941 1.00 0.00 H -ATOM 105 NE2 HIS B 4 1.864 -0.904 -4.551 1.00 0.00 N -ATOM 106 CD2 HIS B 4 0.805 -0.008 -4.876 1.00 0.00 C -ATOM 107 HD2 HIS B 4 0.299 -0.053 -5.787 1.00 0.00 H -ATOM 108 C HIS B 4 -0.379 4.748 -3.340 1.00 0.00 C -ATOM 109 O HIS B 4 -1.057 5.040 -4.290 1.00 0.00 O -ATOM 110 N HIS B 5 -0.359 5.544 -2.365 1.00 0.00 N -ATOM 111 H HIS B 5 0.203 5.306 -1.515 1.00 0.00 H -ATOM 112 CA HIS B 5 -0.928 6.843 -2.042 1.00 0.00 C -ATOM 113 HA HIS B 5 -0.932 7.466 -2.966 1.00 0.00 H -ATOM 114 CB HIS B 5 -2.332 6.461 -1.494 1.00 0.00 C -ATOM 115 HB2 HIS B 5 -2.740 5.753 -2.164 1.00 0.00 H -ATOM 116 HB3 HIS B 5 -2.136 5.937 -0.546 1.00 0.00 H -ATOM 117 CG HIS B 5 -3.262 7.694 -1.360 1.00 0.00 C -ATOM 118 ND1 HIS B 5 -2.987 8.876 -0.793 1.00 0.00 N -ATOM 119 HD1 HIS B 5 -2.014 9.021 -0.341 1.00 0.00 H -ATOM 120 CE1 HIS B 5 -3.966 9.715 -0.939 1.00 0.00 C -ATOM 121 HE1 HIS B 5 -3.838 10.736 -0.609 1.00 0.00 H -ATOM 122 NE2 HIS B 5 -5.006 9.155 -1.567 1.00 0.00 N -ATOM 123 CD2 HIS B 5 -4.593 7.835 -1.816 1.00 0.00 C -ATOM 124 HD2 HIS B 5 -5.112 7.119 -2.414 1.00 0.00 H -ATOM 125 C HIS B 5 -0.110 7.538 -0.884 1.00 0.00 C -ATOM 126 O HIS B 5 -0.208 8.766 -0.724 1.00 0.00 O -ATOM 127 OXT HIS B 5 0.574 6.721 -0.184 1.00 0.00 O +ATOM 40 N HIS B 1 -5.849 -1.679 0.999 1.00 0.00 N +ATOM 41 H HIS B 1 -6.411 -0.882 0.569 1.00 0.00 H +ATOM 42 H2 HIS B 1 -6.402 -2.494 1.279 1.00 0.00 H +ATOM 43 H3 HIS B 1 -5.193 -1.967 0.345 1.00 0.00 H +ATOM 44 CA HIS B 1 -5.057 -1.313 2.107 1.00 0.00 C +ATOM 45 HA HIS B 1 -4.287 -0.626 1.758 1.00 0.00 H +ATOM 46 CB HIS B 1 -6.041 -0.620 3.046 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -6.750 -1.389 3.326 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -5.522 -0.347 3.925 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.883 0.493 2.416 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.450 1.768 2.032 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.649 2.301 2.309 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.357 2.307 1.203 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -7.166 3.341 0.800 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.390 1.396 1.044 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -8.145 0.330 1.879 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -8.790 -0.526 2.052 1.00 0.00 H +ATOM 57 C HIS B 1 -4.395 -2.589 2.684 1.00 0.00 C +ATOM 58 O HIS B 1 -5.119 -3.552 3.057 1.00 0.00 O +ATOM 59 N HIS B 2 -3.061 -2.671 2.556 1.00 0.00 N +ATOM 60 H HIS B 2 -2.604 -1.929 2.048 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.279 -3.660 3.384 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.955 -4.311 3.951 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.399 -4.585 2.460 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -0.613 -3.976 1.998 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -1.006 -5.438 3.010 1.00 0.00 H +ATOM 66 CG HIS B 2 -2.108 -5.214 1.255 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -3.053 -6.259 1.164 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -3.318 -6.946 1.902 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -3.479 -6.414 -0.111 1.00 0.00 C +ATOM 70 HE1 HIS B 2 -4.265 -7.088 -0.393 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -2.813 -5.478 -0.858 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -1.971 -4.727 -0.015 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -1.253 -3.946 -0.242 1.00 0.00 H +ATOM 74 C HIS B 2 -1.469 -2.886 4.431 1.00 0.00 C +ATOM 75 O HIS B 2 -2.093 -2.090 5.109 1.00 0.00 O +ATOM 76 N HIS B 3 -0.140 -3.027 4.489 1.00 0.00 N +ATOM 77 H HIS B 3 0.349 -3.664 3.814 1.00 0.00 H +ATOM 78 CA HIS B 3 0.655 -2.238 5.445 1.00 0.00 C +ATOM 79 HA HIS B 3 0.280 -1.198 5.223 1.00 0.00 H +ATOM 80 CB HIS B 3 0.373 -2.591 6.917 1.00 0.00 C +ATOM 81 HB2 HIS B 3 -0.401 -3.357 7.108 1.00 0.00 H +ATOM 82 HB3 HIS B 3 1.286 -3.013 7.458 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.108 -1.374 7.708 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -1.426 -0.956 7.828 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -2.174 -1.379 7.254 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.461 0.136 8.566 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -2.390 0.654 8.780 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -0.206 0.486 8.889 1.00 0.00 N +ATOM 89 CD2 HIS B 3 0.667 -0.430 8.333 1.00 0.00 C +ATOM 90 HD2 HIS B 3 1.747 -0.376 8.206 1.00 0.00 H +ATOM 91 C HIS B 3 2.179 -2.146 5.144 1.00 0.00 C +ATOM 92 O HIS B 3 2.968 -2.156 6.081 1.00 0.00 O +ATOM 93 N HIS B 4 2.700 -2.112 3.857 1.00 0.00 N +ATOM 94 H HIS B 4 3.674 -1.849 3.758 1.00 0.00 H +ATOM 95 CA HIS B 4 2.019 -1.952 2.518 1.00 0.00 C +ATOM 96 HA HIS B 4 2.728 -1.238 1.994 1.00 0.00 H +ATOM 97 CB HIS B 4 2.023 -3.298 1.859 1.00 0.00 C +ATOM 98 HB2 HIS B 4 2.950 -3.827 2.045 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.293 -3.913 2.256 1.00 0.00 H +ATOM 100 CG HIS B 4 1.895 -3.332 0.334 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.360 -2.369 -0.535 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.941 -1.536 -0.259 1.00 0.00 H +ATOM 103 CE1 HIS B 4 2.083 -2.753 -1.772 1.00 0.00 C +ATOM 104 HE1 HIS B 4 2.399 -2.216 -2.628 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.411 -3.934 -1.809 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.217 -4.304 -0.409 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.665 -5.127 -0.066 1.00 0.00 H +ATOM 108 C HIS B 4 0.765 -1.085 2.371 1.00 0.00 C +ATOM 109 O HIS B 4 -0.230 -1.510 1.751 1.00 0.00 O +ATOM 110 N HIS B 5 0.737 0.107 2.974 1.00 0.00 N +ATOM 111 H HIS B 5 1.546 0.407 3.454 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.373 1.065 2.865 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.690 1.188 1.802 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.631 0.593 3.669 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.044 -0.320 3.227 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.410 0.364 4.735 1.00 0.00 H +ATOM 117 CG HIS B 5 -2.571 1.719 3.640 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.488 2.870 4.405 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -1.646 3.119 4.953 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.432 3.740 4.009 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.484 4.782 4.213 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.107 3.244 2.966 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -3.513 2.003 2.710 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -3.677 1.374 1.839 1.00 0.00 H +ATOM 125 C HIS B 5 0.304 2.434 3.208 1.00 0.00 C +ATOM 126 O HIS B 5 0.605 2.782 4.380 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.556 3.147 2.219 1.00 0.00 O TER 128 HIS B 5 -ATOM 129 N HIS C 1 0.779 -2.271 5.792 1.00 0.00 N -ATOM 130 H HIS C 1 0.799 -1.365 6.325 1.00 0.00 H -ATOM 131 H2 HIS C 1 1.631 -2.809 6.028 1.00 0.00 H -ATOM 132 H3 HIS C 1 0.046 -2.949 6.058 1.00 0.00 H -ATOM 133 CA HIS C 1 0.656 -2.045 4.315 1.00 0.00 C -ATOM 134 HA HIS C 1 -0.440 -2.104 4.003 1.00 0.00 H -ATOM 135 CB HIS C 1 1.068 -0.558 4.073 1.00 0.00 C -ATOM 136 HB2 HIS C 1 2.149 -0.446 4.433 1.00 0.00 H -ATOM 137 HB3 HIS C 1 1.190 -0.341 3.060 1.00 0.00 H -ATOM 138 CG HIS C 1 0.229 0.546 4.600 1.00 0.00 C -ATOM 139 ND1 HIS C 1 -1.215 0.633 4.575 1.00 0.00 N -ATOM 140 CE1 HIS C 1 -1.368 1.847 5.053 1.00 0.00 C -ATOM 141 HE1 HIS C 1 -2.325 2.417 4.897 1.00 0.00 H -ATOM 142 NE2 HIS C 1 -0.299 2.556 5.352 1.00 0.00 N -ATOM 143 HE2 HIS C 1 -0.184 3.556 5.538 1.00 0.00 H -ATOM 144 CD2 HIS C 1 0.728 1.774 4.937 1.00 0.00 C -ATOM 145 HD2 HIS C 1 1.780 2.053 4.754 1.00 0.00 H -ATOM 146 C HIS C 1 1.508 -2.891 3.448 1.00 0.00 C -ATOM 147 O HIS C 1 2.690 -3.061 3.648 1.00 0.00 O -ATOM 148 N HIS C 2 0.871 -3.313 2.359 1.00 0.00 N -ATOM 149 H HIS C 2 -0.112 -3.170 2.257 1.00 0.00 H -ATOM 150 CA HIS C 2 1.665 -3.526 1.119 1.00 0.00 C -ATOM 151 HA HIS C 2 2.495 -4.212 1.377 1.00 0.00 H -ATOM 152 CB HIS C 2 0.741 -4.379 0.157 1.00 0.00 C -ATOM 153 HB2 HIS C 2 0.410 -5.196 0.699 1.00 0.00 H -ATOM 154 HB3 HIS C 2 -0.221 -3.860 0.110 1.00 0.00 H -ATOM 155 CG HIS C 2 1.181 -4.736 -1.143 1.00 0.00 C -ATOM 156 ND1 HIS C 2 0.393 -5.489 -2.075 1.00 0.00 N -ATOM 157 CE1 HIS C 2 1.149 -5.619 -3.224 1.00 0.00 C -ATOM 158 HE1 HIS C 2 0.760 -6.151 -4.072 1.00 0.00 H -ATOM 159 NE2 HIS C 2 2.305 -5.010 -3.054 1.00 0.00 N -ATOM 160 HE2 HIS C 2 2.987 -5.081 -3.708 1.00 0.00 H -ATOM 161 CD2 HIS C 2 2.384 -4.545 -1.733 1.00 0.00 C -ATOM 162 HD2 HIS C 2 3.246 -4.100 -1.195 1.00 0.00 H -ATOM 163 C HIS C 2 2.172 -2.246 0.390 1.00 0.00 C -ATOM 164 O HIS C 2 1.649 -1.882 -0.689 1.00 0.00 O -ATOM 165 N HIS C 3 2.883 -1.437 1.136 1.00 0.00 N -ATOM 166 H HIS C 3 3.163 -1.894 1.945 1.00 0.00 H -ATOM 167 CA HIS C 3 3.560 -0.235 0.739 1.00 0.00 C -ATOM 168 HA HIS C 3 3.893 -0.464 -0.219 1.00 0.00 H -ATOM 169 CB HIS C 3 2.563 0.897 0.557 1.00 0.00 C -ATOM 170 HB2 HIS C 3 1.853 0.699 -0.298 1.00 0.00 H -ATOM 171 HB3 HIS C 3 2.067 0.950 1.538 1.00 0.00 H -ATOM 172 CG HIS C 3 3.158 2.184 0.188 1.00 0.00 C -ATOM 173 ND1 HIS C 3 3.087 2.624 -1.081 1.00 0.00 N -ATOM 174 CE1 HIS C 3 3.431 3.942 -1.066 1.00 0.00 C -ATOM 175 HE1 HIS C 3 3.355 4.668 -1.853 1.00 0.00 H -ATOM 176 NE2 HIS C 3 3.585 4.323 0.266 1.00 0.00 N -ATOM 177 HE2 HIS C 3 3.589 5.340 0.541 1.00 0.00 H -ATOM 178 CD2 HIS C 3 3.571 3.239 0.984 1.00 0.00 C -ATOM 179 HD2 HIS C 3 3.703 3.348 2.098 1.00 0.00 H -ATOM 180 C HIS C 3 4.828 0.056 1.653 1.00 0.00 C -ATOM 181 O HIS C 3 4.658 0.804 2.626 1.00 0.00 O -ATOM 182 N HIS C 4 6.044 -0.448 1.426 1.00 0.00 N -ATOM 183 H HIS C 4 6.845 -0.108 1.965 1.00 0.00 H -ATOM 184 CA HIS C 4 6.610 -1.317 0.290 1.00 0.00 C -ATOM 185 HA HIS C 4 7.706 -1.435 0.432 1.00 0.00 H -ATOM 186 CB HIS C 4 6.059 -2.780 0.551 1.00 0.00 C -ATOM 187 HB2 HIS C 4 6.227 -3.137 1.580 1.00 0.00 H -ATOM 188 HB3 HIS C 4 4.972 -2.748 0.335 1.00 0.00 H -ATOM 189 CG HIS C 4 6.619 -3.822 -0.349 1.00 0.00 C -ATOM 190 ND1 HIS C 4 6.050 -5.054 -0.656 1.00 0.00 N -ATOM 191 CE1 HIS C 4 6.874 -5.598 -1.582 1.00 0.00 C -ATOM 192 HE1 HIS C 4 6.675 -6.513 -2.175 1.00 0.00 H -ATOM 193 NE2 HIS C 4 7.854 -4.756 -1.902 1.00 0.00 N -ATOM 194 HE2 HIS C 4 8.480 -4.758 -2.703 1.00 0.00 H -ATOM 195 CD2 HIS C 4 7.836 -3.743 -0.972 1.00 0.00 C -ATOM 196 HD2 HIS C 4 8.611 -3.006 -0.772 1.00 0.00 H -ATOM 197 C HIS C 4 6.423 -0.655 -1.053 1.00 0.00 C -ATOM 198 O HIS C 4 5.819 -1.350 -1.959 1.00 0.00 O -ATOM 199 N HIS C 5 6.769 0.547 -1.411 1.00 0.00 N -ATOM 200 H HIS C 5 6.533 0.814 -2.374 1.00 0.00 H -ATOM 201 CA HIS C 5 7.475 1.625 -0.655 1.00 0.00 C -ATOM 202 HA HIS C 5 8.169 2.099 -1.317 1.00 0.00 H -ATOM 203 CB HIS C 5 6.477 2.717 -0.191 1.00 0.00 C -ATOM 204 HB2 HIS C 5 5.825 2.946 -1.052 1.00 0.00 H -ATOM 205 HB3 HIS C 5 5.802 2.230 0.430 1.00 0.00 H -ATOM 206 CG HIS C 5 6.935 4.046 0.274 1.00 0.00 C -ATOM 207 ND1 HIS C 5 6.556 5.245 -0.355 1.00 0.00 N -ATOM 208 CE1 HIS C 5 6.784 6.185 0.570 1.00 0.00 C -ATOM 209 HE1 HIS C 5 6.365 7.163 0.428 1.00 0.00 H -ATOM 210 NE2 HIS C 5 7.299 5.706 1.666 1.00 0.00 N -ATOM 211 HE2 HIS C 5 7.437 6.252 2.527 1.00 0.00 H -ATOM 212 CD2 HIS C 5 7.384 4.361 1.519 1.00 0.00 C -ATOM 213 HD2 HIS C 5 7.694 3.696 2.262 1.00 0.00 H -ATOM 214 C HIS C 5 8.378 1.144 0.453 1.00 0.00 C -ATOM 215 O HIS C 5 8.073 1.435 1.675 1.00 0.00 O -ATOM 216 OXT HIS C 5 9.359 0.485 0.042 1.00 0.00 O +ATOM 129 N HIS C 1 2.143 2.392 0.148 1.00 0.00 N +ATOM 130 H HIS C 1 1.984 2.864 1.032 1.00 0.00 H +ATOM 131 H2 HIS C 1 2.919 2.833 -0.368 1.00 0.00 H +ATOM 132 H3 HIS C 1 2.366 1.398 0.247 1.00 0.00 H +ATOM 133 CA HIS C 1 0.901 2.506 -0.695 1.00 0.00 C +ATOM 134 HA HIS C 1 0.199 2.169 0.007 1.00 0.00 H +ATOM 135 CB HIS C 1 0.607 4.025 -0.985 1.00 0.00 C +ATOM 136 HB2 HIS C 1 1.210 4.663 -0.362 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.854 4.339 -1.994 1.00 0.00 H +ATOM 138 CG HIS C 1 -0.865 4.221 -0.734 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -1.975 3.623 -1.326 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -2.976 3.833 -0.474 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -3.979 3.390 -0.584 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -2.597 4.451 0.651 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -3.183 4.618 1.525 1.00 0.00 H +ATOM 144 CD2 HIS C 1 -1.253 4.743 0.500 1.00 0.00 C +ATOM 145 HD2 HIS C 1 -0.659 5.073 1.362 1.00 0.00 H +ATOM 146 C HIS C 1 0.994 1.552 -1.936 1.00 0.00 C +ATOM 147 O HIS C 1 1.244 0.404 -1.670 1.00 0.00 O +ATOM 148 N HIS C 2 1.116 1.990 -3.228 1.00 0.00 N +ATOM 149 H HIS C 2 1.015 3.018 -3.398 1.00 0.00 H +ATOM 150 CA HIS C 2 1.791 1.342 -4.287 1.00 0.00 C +ATOM 151 HA HIS C 2 2.605 0.802 -3.846 1.00 0.00 H +ATOM 152 CB HIS C 2 0.968 0.291 -5.092 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.302 -0.215 -4.420 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.375 0.742 -5.859 1.00 0.00 H +ATOM 155 CG HIS C 2 1.826 -0.775 -5.780 1.00 0.00 C +ATOM 156 ND1 HIS C 2 2.875 -0.509 -6.654 1.00 0.00 N +ATOM 157 CE1 HIS C 2 3.461 -1.738 -6.865 1.00 0.00 C +ATOM 158 HE1 HIS C 2 4.230 -1.932 -7.568 1.00 0.00 H +ATOM 159 NE2 HIS C 2 2.810 -2.708 -6.153 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.075 -3.670 -6.105 1.00 0.00 H +ATOM 161 CD2 HIS C 2 1.804 -2.106 -5.478 1.00 0.00 C +ATOM 162 HD2 HIS C 2 1.072 -2.594 -4.821 1.00 0.00 H +ATOM 163 C HIS C 2 2.440 2.371 -5.220 1.00 0.00 C +ATOM 164 O HIS C 2 1.743 2.898 -6.018 1.00 0.00 O +ATOM 165 N HIS C 3 3.747 2.645 -5.126 1.00 0.00 N +ATOM 166 H HIS C 3 4.090 3.322 -5.820 1.00 0.00 H +ATOM 167 CA HIS C 3 4.780 2.249 -4.114 1.00 0.00 C +ATOM 168 HA HIS C 3 5.338 1.386 -4.507 1.00 0.00 H +ATOM 169 CB HIS C 3 5.766 3.437 -4.237 1.00 0.00 C +ATOM 170 HB2 HIS C 3 5.903 3.494 -5.311 1.00 0.00 H +ATOM 171 HB3 HIS C 3 5.264 4.334 -3.887 1.00 0.00 H +ATOM 172 CG HIS C 3 7.067 3.310 -3.572 1.00 0.00 C +ATOM 173 ND1 HIS C 3 8.139 2.585 -4.139 1.00 0.00 N +ATOM 174 CE1 HIS C 3 8.882 2.298 -3.067 1.00 0.00 C +ATOM 175 HE1 HIS C 3 9.744 1.665 -3.136 1.00 0.00 H +ATOM 176 NE2 HIS C 3 8.376 2.827 -1.929 1.00 0.00 N +ATOM 177 HE2 HIS C 3 8.746 2.644 -0.937 1.00 0.00 H +ATOM 178 CD2 HIS C 3 7.211 3.425 -2.200 1.00 0.00 C +ATOM 179 HD2 HIS C 3 6.470 3.836 -1.549 1.00 0.00 H +ATOM 180 C HIS C 3 4.340 2.108 -2.627 1.00 0.00 C +ATOM 181 O HIS C 3 3.733 3.071 -2.088 1.00 0.00 O +ATOM 182 N HIS C 4 4.412 0.949 -1.936 1.00 0.00 N +ATOM 183 H HIS C 4 3.791 0.854 -1.159 1.00 0.00 H +ATOM 184 CA HIS C 4 5.273 -0.279 -2.037 1.00 0.00 C +ATOM 185 HA HIS C 4 4.837 -0.853 -1.284 1.00 0.00 H +ATOM 186 CB HIS C 4 5.051 -1.044 -3.386 1.00 0.00 C +ATOM 187 HB2 HIS C 4 4.040 -0.917 -3.708 1.00 0.00 H +ATOM 188 HB3 HIS C 4 5.781 -0.639 -4.114 1.00 0.00 H +ATOM 189 CG HIS C 4 5.313 -2.512 -3.259 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.144 -3.459 -4.304 1.00 0.00 N +ATOM 191 CE1 HIS C 4 5.271 -4.663 -3.683 1.00 0.00 C +ATOM 192 HE1 HIS C 4 5.138 -5.610 -4.161 1.00 0.00 H +ATOM 193 NE2 HIS C 4 5.604 -4.473 -2.400 1.00 0.00 N +ATOM 194 HE2 HIS C 4 5.786 -5.181 -1.745 1.00 0.00 H +ATOM 195 CD2 HIS C 4 5.576 -3.176 -2.098 1.00 0.00 C +ATOM 196 HD2 HIS C 4 5.720 -2.659 -1.196 1.00 0.00 H +ATOM 197 C HIS C 4 6.697 -0.007 -1.492 1.00 0.00 C +ATOM 198 O HIS C 4 7.653 -0.294 -2.152 1.00 0.00 O +ATOM 199 N HIS C 5 6.891 0.341 -0.221 1.00 0.00 N +ATOM 200 H HIS C 5 7.810 0.232 0.071 1.00 0.00 H +ATOM 201 CA HIS C 5 5.968 0.652 0.873 1.00 0.00 C +ATOM 202 HA HIS C 5 6.401 0.455 1.856 1.00 0.00 H +ATOM 203 CB HIS C 5 5.632 2.166 0.875 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.532 2.748 1.025 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.234 2.434 -0.028 1.00 0.00 H +ATOM 206 CG HIS C 5 4.647 2.660 1.933 1.00 0.00 C +ATOM 207 ND1 HIS C 5 4.008 3.864 1.952 1.00 0.00 N +ATOM 208 CE1 HIS C 5 3.280 3.940 3.057 1.00 0.00 C +ATOM 209 HE1 HIS C 5 2.624 4.799 3.300 1.00 0.00 H +ATOM 210 NE2 HIS C 5 3.396 2.838 3.747 1.00 0.00 N +ATOM 211 HE2 HIS C 5 2.792 2.587 4.534 1.00 0.00 H +ATOM 212 CD2 HIS C 5 4.276 2.003 3.060 1.00 0.00 C +ATOM 213 HD2 HIS C 5 4.544 1.037 3.436 1.00 0.00 H +ATOM 214 C HIS C 5 4.736 -0.236 0.988 1.00 0.00 C +ATOM 215 O HIS C 5 3.597 0.229 0.641 1.00 0.00 O +ATOM 216 OXT HIS C 5 4.984 -1.428 1.298 1.00 0.00 O TER 217 HIS C 5 ENDMDL MODEL 3 -ATOM 1 N GLY A 1 -7.265 -4.326 -0.952 1.00 0.00 N -ATOM 2 H GLY A 1 -6.255 -4.107 -0.915 1.00 0.00 H -ATOM 3 H2 GLY A 1 -7.207 -5.294 -1.346 1.00 0.00 H -ATOM 4 H3 GLY A 1 -7.733 -4.286 -0.055 1.00 0.00 H -ATOM 5 CA GLY A 1 -7.996 -3.500 -1.906 1.00 0.00 C -ATOM 6 HA2 GLY A 1 -9.073 -3.808 -1.840 1.00 0.00 H -ATOM 7 HA3 GLY A 1 -7.945 -2.453 -1.593 1.00 0.00 H -ATOM 8 C GLY A 1 -7.374 -3.694 -3.289 1.00 0.00 C -ATOM 9 O GLY A 1 -7.503 -4.796 -3.838 1.00 0.00 O -ATOM 10 N GLY A 2 -6.741 -2.628 -3.800 1.00 0.00 N -ATOM 11 H GLY A 2 -6.949 -1.676 -3.487 1.00 0.00 H -ATOM 12 CA GLY A 2 -5.374 -2.674 -4.185 1.00 0.00 C -ATOM 13 HA2 GLY A 2 -5.186 -3.407 -5.015 1.00 0.00 H -ATOM 14 HA3 GLY A 2 -4.958 -1.716 -4.516 1.00 0.00 H -ATOM 15 C GLY A 2 -4.542 -3.061 -2.950 1.00 0.00 C -ATOM 16 O GLY A 2 -4.952 -2.609 -1.845 1.00 0.00 O -ATOM 17 N GLY A 3 -3.515 -3.880 -3.113 1.00 0.00 N -ATOM 18 H GLY A 3 -3.153 -4.091 -4.032 1.00 0.00 H -ATOM 19 CA GLY A 3 -2.685 -4.170 -1.983 1.00 0.00 C -ATOM 20 HA2 GLY A 3 -1.752 -4.714 -2.249 1.00 0.00 H -ATOM 21 HA3 GLY A 3 -2.498 -3.159 -1.559 1.00 0.00 H -ATOM 22 C GLY A 3 -3.251 -4.947 -0.801 1.00 0.00 C -ATOM 23 O GLY A 3 -4.438 -5.080 -0.560 1.00 0.00 O -ATOM 24 N GLY A 4 -2.303 -5.551 -0.085 1.00 0.00 N -ATOM 25 H GLY A 4 -1.392 -5.596 -0.558 1.00 0.00 H -ATOM 26 CA GLY A 4 -2.370 -6.073 1.306 1.00 0.00 C -ATOM 27 HA2 GLY A 4 -3.295 -6.636 1.427 1.00 0.00 H -ATOM 28 HA3 GLY A 4 -1.601 -6.804 1.474 1.00 0.00 H -ATOM 29 C GLY A 4 -2.276 -4.869 2.296 1.00 0.00 C -ATOM 30 O GLY A 4 -1.913 -3.742 1.986 1.00 0.00 O -ATOM 31 N GLY A 5 -2.740 -5.211 3.494 1.00 0.00 N -ATOM 32 H GLY A 5 -2.891 -6.179 3.649 1.00 0.00 H -ATOM 33 CA GLY A 5 -2.915 -4.452 4.731 1.00 0.00 C -ATOM 34 HA2 GLY A 5 -3.924 -4.117 4.889 1.00 0.00 H -ATOM 35 HA3 GLY A 5 -2.693 -5.179 5.527 1.00 0.00 H -ATOM 36 C GLY A 5 -1.920 -3.358 4.915 1.00 0.00 C -ATOM 37 O GLY A 5 -0.799 -3.621 5.277 1.00 0.00 O -ATOM 38 OXT GLY A 5 -2.242 -2.199 4.511 1.00 0.00 O +ATOM 1 N GLY A 1 -3.535 -3.200 -2.673 1.00 0.00 N +ATOM 2 H GLY A 1 -2.915 -2.422 -2.513 1.00 0.00 H +ATOM 3 H2 GLY A 1 -3.016 -3.838 -3.180 1.00 0.00 H +ATOM 4 H3 GLY A 1 -3.703 -3.650 -1.802 1.00 0.00 H +ATOM 5 CA GLY A 1 -4.744 -2.800 -3.347 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -4.310 -2.096 -4.071 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -5.321 -3.674 -3.710 1.00 0.00 H +ATOM 8 C GLY A 1 -5.676 -2.140 -2.416 1.00 0.00 C +ATOM 9 O GLY A 1 -6.215 -2.788 -1.515 1.00 0.00 O +ATOM 10 N GLY A 2 -5.971 -0.925 -2.690 1.00 0.00 N +ATOM 11 H GLY A 2 -5.436 -0.350 -3.361 1.00 0.00 H +ATOM 12 CA GLY A 2 -7.015 -0.061 -1.974 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -7.986 -0.546 -2.118 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.790 0.080 -0.903 1.00 0.00 H +ATOM 15 C GLY A 2 -6.962 1.295 -2.632 1.00 0.00 C +ATOM 16 O GLY A 2 -7.818 1.612 -3.413 1.00 0.00 O +ATOM 17 N GLY A 3 -5.989 2.133 -2.293 1.00 0.00 N +ATOM 18 H GLY A 3 -5.314 1.876 -1.587 1.00 0.00 H +ATOM 19 CA GLY A 3 -5.399 2.983 -3.360 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -6.122 3.451 -4.044 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -4.881 3.834 -2.946 1.00 0.00 H +ATOM 22 C GLY A 3 -4.418 2.055 -4.063 1.00 0.00 C +ATOM 23 O GLY A 3 -4.775 0.970 -4.522 1.00 0.00 O +ATOM 24 N GLY A 4 -3.117 2.344 -4.118 1.00 0.00 N +ATOM 25 H GLY A 4 -2.741 3.227 -3.743 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.105 1.321 -4.429 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.409 0.831 -5.338 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.135 1.819 -4.578 1.00 0.00 H +ATOM 29 C GLY A 4 -2.014 0.206 -3.361 1.00 0.00 C +ATOM 30 O GLY A 4 -2.004 -1.011 -3.644 1.00 0.00 O +ATOM 31 N GLY A 5 -1.915 0.693 -2.135 1.00 0.00 N +ATOM 32 H GLY A 5 -1.993 1.675 -2.069 1.00 0.00 H +ATOM 33 CA GLY A 5 -1.901 -0.003 -0.900 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -1.180 -0.809 -0.993 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -1.609 0.767 -0.143 1.00 0.00 H +ATOM 36 C GLY A 5 -3.292 -0.493 -0.547 1.00 0.00 C +ATOM 37 O GLY A 5 -3.433 -1.737 -0.477 1.00 0.00 O +ATOM 38 OXT GLY A 5 -4.305 0.254 -0.321 1.00 0.00 O TER 39 GLY A 5 -ATOM 40 N HIS B 1 -3.833 -0.197 3.540 1.00 0.00 N -ATOM 41 H HIS B 1 -4.866 -0.139 3.734 1.00 0.00 H -ATOM 42 H2 HIS B 1 -3.400 0.686 3.679 1.00 0.00 H -ATOM 43 H3 HIS B 1 -3.521 -0.884 4.238 1.00 0.00 H -ATOM 44 CA HIS B 1 -3.641 -0.573 2.164 1.00 0.00 C -ATOM 45 HA HIS B 1 -2.575 -0.787 1.921 1.00 0.00 H -ATOM 46 CB HIS B 1 -4.402 -1.849 1.774 1.00 0.00 C -ATOM 47 HB2 HIS B 1 -4.237 -2.062 0.764 1.00 0.00 H -ATOM 48 HB3 HIS B 1 -4.145 -2.698 2.421 1.00 0.00 H -ATOM 49 CG HIS B 1 -5.941 -1.825 1.875 1.00 0.00 C -ATOM 50 ND1 HIS B 1 -6.861 -0.772 1.692 1.00 0.00 N -ATOM 51 HD1 HIS B 1 -6.596 0.227 1.574 1.00 0.00 H -ATOM 52 CE1 HIS B 1 -8.033 -1.344 1.317 1.00 0.00 C -ATOM 53 HE1 HIS B 1 -8.939 -0.777 1.061 1.00 0.00 H -ATOM 54 NE2 HIS B 1 -7.934 -2.632 1.301 1.00 0.00 N -ATOM 55 CD2 HIS B 1 -6.642 -2.943 1.662 1.00 0.00 C -ATOM 56 HD2 HIS B 1 -6.231 -3.995 1.663 1.00 0.00 H -ATOM 57 C HIS B 1 -4.097 0.579 1.158 1.00 0.00 C -ATOM 58 O HIS B 1 -4.966 1.430 1.505 1.00 0.00 O -ATOM 59 N HIS B 2 -3.624 0.598 -0.093 1.00 0.00 N -ATOM 60 H HIS B 2 -3.932 1.383 -0.637 1.00 0.00 H -ATOM 61 CA HIS B 2 -2.652 -0.201 -0.788 1.00 0.00 C -ATOM 62 HA HIS B 2 -2.934 -1.235 -0.671 1.00 0.00 H -ATOM 63 CB HIS B 2 -2.692 -0.018 -2.331 1.00 0.00 C -ATOM 64 HB2 HIS B 2 -3.763 0.077 -2.591 1.00 0.00 H -ATOM 65 HB3 HIS B 2 -2.332 0.994 -2.613 1.00 0.00 H -ATOM 66 CG HIS B 2 -1.972 -1.084 -3.200 1.00 0.00 C -ATOM 67 ND1 HIS B 2 -0.802 -1.641 -2.920 1.00 0.00 N -ATOM 68 HD1 HIS B 2 -0.099 -1.285 -2.331 1.00 0.00 H -ATOM 69 CE1 HIS B 2 -0.375 -2.388 -3.939 1.00 0.00 C -ATOM 70 HE1 HIS B 2 0.575 -2.768 -4.107 1.00 0.00 H -ATOM 71 NE2 HIS B 2 -1.239 -2.248 -4.918 1.00 0.00 N -ATOM 72 CD2 HIS B 2 -2.280 -1.380 -4.448 1.00 0.00 C -ATOM 73 HD2 HIS B 2 -3.113 -1.019 -5.105 1.00 0.00 H -ATOM 74 C HIS B 2 -1.315 -0.094 -0.059 1.00 0.00 C -ATOM 75 O HIS B 2 -0.852 -1.118 0.504 1.00 0.00 O -ATOM 76 N HIS B 3 -0.663 1.020 0.174 1.00 0.00 N -ATOM 77 H HIS B 3 0.283 1.026 0.592 1.00 0.00 H -ATOM 78 CA HIS B 3 -1.197 2.425 -0.062 1.00 0.00 C -ATOM 79 HA HIS B 3 -2.248 2.389 0.271 1.00 0.00 H -ATOM 80 CB HIS B 3 -0.419 3.260 0.931 1.00 0.00 C -ATOM 81 HB2 HIS B 3 0.109 2.682 1.705 1.00 0.00 H -ATOM 82 HB3 HIS B 3 0.342 3.809 0.427 1.00 0.00 H -ATOM 83 CG HIS B 3 -1.184 4.248 1.671 1.00 0.00 C -ATOM 84 ND1 HIS B 3 -0.840 5.531 1.742 1.00 0.00 N -ATOM 85 HD1 HIS B 3 -0.201 6.040 1.151 1.00 0.00 H -ATOM 86 CE1 HIS B 3 -1.761 6.123 2.489 1.00 0.00 C -ATOM 87 HE1 HIS B 3 -1.867 7.185 2.640 1.00 0.00 H -ATOM 88 NE2 HIS B 3 -2.715 5.216 2.891 1.00 0.00 N -ATOM 89 CD2 HIS B 3 -2.357 4.011 2.299 1.00 0.00 C -ATOM 90 HD2 HIS B 3 -2.874 3.057 2.517 1.00 0.00 H -ATOM 91 C HIS B 3 -1.162 2.827 -1.489 1.00 0.00 C -ATOM 92 O HIS B 3 -2.219 3.198 -1.937 1.00 0.00 O -ATOM 93 N HIS B 4 -0.056 2.801 -2.128 1.00 0.00 N -ATOM 94 H HIS B 4 0.771 2.451 -1.699 1.00 0.00 H -ATOM 95 CA HIS B 4 0.264 3.387 -3.511 1.00 0.00 C -ATOM 96 HA HIS B 4 1.302 3.671 -3.563 1.00 0.00 H -ATOM 97 CB HIS B 4 -0.082 2.323 -4.614 1.00 0.00 C -ATOM 98 HB2 HIS B 4 -1.144 1.998 -4.461 1.00 0.00 H -ATOM 99 HB3 HIS B 4 0.178 2.735 -5.619 1.00 0.00 H -ATOM 100 CG HIS B 4 0.847 1.151 -4.550 1.00 0.00 C -ATOM 101 ND1 HIS B 4 1.677 0.913 -3.527 1.00 0.00 N -ATOM 102 HD1 HIS B 4 1.919 1.518 -2.773 1.00 0.00 H -ATOM 103 CE1 HIS B 4 2.401 -0.159 -3.839 1.00 0.00 C -ATOM 104 HE1 HIS B 4 3.097 -0.601 -3.258 1.00 0.00 H -ATOM 105 NE2 HIS B 4 1.974 -0.702 -5.036 1.00 0.00 N -ATOM 106 CD2 HIS B 4 1.009 0.186 -5.442 1.00 0.00 C -ATOM 107 HD2 HIS B 4 0.300 0.069 -6.264 1.00 0.00 H -ATOM 108 C HIS B 4 -0.382 4.738 -3.758 1.00 0.00 C -ATOM 109 O HIS B 4 -1.059 5.111 -4.759 1.00 0.00 O -ATOM 110 N HIS B 5 -0.214 5.549 -2.686 1.00 0.00 N -ATOM 111 H HIS B 5 0.354 5.219 -1.989 1.00 0.00 H -ATOM 112 CA HIS B 5 -0.879 6.744 -2.191 1.00 0.00 C -ATOM 113 HA HIS B 5 -0.780 7.504 -2.903 1.00 0.00 H -ATOM 114 CB HIS B 5 -2.398 6.382 -2.001 1.00 0.00 C -ATOM 115 HB2 HIS B 5 -2.834 5.793 -2.807 1.00 0.00 H -ATOM 116 HB3 HIS B 5 -2.482 5.669 -1.185 1.00 0.00 H -ATOM 117 CG HIS B 5 -3.372 7.460 -1.789 1.00 0.00 C -ATOM 118 ND1 HIS B 5 -3.194 8.496 -0.931 1.00 0.00 N -ATOM 119 HD1 HIS B 5 -2.369 8.565 -0.379 1.00 0.00 H -ATOM 120 CE1 HIS B 5 -4.168 9.422 -1.016 1.00 0.00 C -ATOM 121 HE1 HIS B 5 -4.208 10.289 -0.412 1.00 0.00 H -ATOM 122 NE2 HIS B 5 -4.996 9.051 -2.007 1.00 0.00 N -ATOM 123 CD2 HIS B 5 -4.562 7.753 -2.421 1.00 0.00 C -ATOM 124 HD2 HIS B 5 -5.032 7.181 -3.163 1.00 0.00 H -ATOM 125 C HIS B 5 -0.158 7.148 -0.859 1.00 0.00 C -ATOM 126 O HIS B 5 -0.664 8.019 -0.116 1.00 0.00 O -ATOM 127 OXT HIS B 5 0.785 6.477 -0.459 1.00 0.00 O +ATOM 40 N HIS B 1 -5.851 -1.790 0.895 1.00 0.00 N +ATOM 41 H HIS B 1 -6.198 -0.997 0.326 1.00 0.00 H +ATOM 42 H2 HIS B 1 -6.571 -2.482 0.918 1.00 0.00 H +ATOM 43 H3 HIS B 1 -5.139 -2.154 0.349 1.00 0.00 H +ATOM 44 CA HIS B 1 -5.168 -1.389 2.128 1.00 0.00 C +ATOM 45 HA HIS B 1 -4.444 -0.605 1.839 1.00 0.00 H +ATOM 46 CB HIS B 1 -6.089 -0.737 3.057 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -6.755 -1.493 3.508 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -5.467 -0.209 3.807 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.992 0.211 2.429 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.580 1.397 2.028 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.729 1.828 2.312 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.523 1.878 1.210 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -7.514 2.812 0.672 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.578 0.974 1.072 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -8.205 -0.083 1.782 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -8.928 -0.959 1.807 1.00 0.00 H +ATOM 57 C HIS B 1 -4.441 -2.631 2.674 1.00 0.00 C +ATOM 58 O HIS B 1 -5.095 -3.667 3.007 1.00 0.00 O +ATOM 59 N HIS B 2 -3.120 -2.651 2.573 1.00 0.00 N +ATOM 60 H HIS B 2 -2.535 -1.936 2.161 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.289 -3.671 3.264 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.972 -4.409 3.636 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.322 -4.374 2.319 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -0.543 -3.701 1.879 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -0.877 -5.253 2.724 1.00 0.00 H +ATOM 66 CG HIS B 2 -2.082 -4.965 1.116 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -2.945 -6.008 1.124 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -3.213 -6.538 1.967 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -3.426 -6.245 -0.094 1.00 0.00 C +ATOM 70 HE1 HIS B 2 -4.088 -7.019 -0.427 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -2.985 -5.248 -0.930 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.068 -4.500 -0.195 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -1.468 -3.689 -0.579 1.00 0.00 H +ATOM 74 C HIS B 2 -1.539 -2.964 4.389 1.00 0.00 C +ATOM 75 O HIS B 2 -2.201 -2.294 5.180 1.00 0.00 O +ATOM 76 N HIS B 3 -0.195 -3.089 4.523 1.00 0.00 N +ATOM 77 H HIS B 3 0.289 -3.714 3.848 1.00 0.00 H +ATOM 78 CA HIS B 3 0.602 -2.281 5.466 1.00 0.00 C +ATOM 79 HA HIS B 3 0.244 -1.243 5.379 1.00 0.00 H +ATOM 80 CB HIS B 3 0.378 -2.721 6.898 1.00 0.00 C +ATOM 81 HB2 HIS B 3 -0.393 -3.479 6.926 1.00 0.00 H +ATOM 82 HB3 HIS B 3 1.176 -3.283 7.378 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.104 -1.580 7.798 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -1.391 -1.064 7.822 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -2.117 -1.237 7.086 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.388 0.033 8.632 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -2.233 0.717 8.777 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -0.162 0.181 9.186 1.00 0.00 N +ATOM 89 CD2 HIS B 3 0.592 -0.826 8.721 1.00 0.00 C +ATOM 90 HD2 HIS B 3 1.699 -0.847 8.837 1.00 0.00 H +ATOM 91 C HIS B 3 2.132 -2.089 5.084 1.00 0.00 C +ATOM 92 O HIS B 3 3.001 -1.861 5.914 1.00 0.00 O +ATOM 93 N HIS B 4 2.503 -1.916 3.826 1.00 0.00 N +ATOM 94 H HIS B 4 3.527 -1.900 3.747 1.00 0.00 H +ATOM 95 CA HIS B 4 1.851 -2.067 2.510 1.00 0.00 C +ATOM 96 HA HIS B 4 2.452 -1.503 1.862 1.00 0.00 H +ATOM 97 CB HIS B 4 2.103 -3.464 1.887 1.00 0.00 C +ATOM 98 HB2 HIS B 4 3.184 -3.723 2.032 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.589 -4.260 2.305 1.00 0.00 H +ATOM 100 CG HIS B 4 1.865 -3.522 0.396 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.237 -2.476 -0.446 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.907 -1.676 -0.304 1.00 0.00 H +ATOM 103 CE1 HIS B 4 1.817 -2.791 -1.634 1.00 0.00 C +ATOM 104 HE1 HIS B 4 1.826 -2.235 -2.489 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.252 -4.015 -1.634 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.301 -4.527 -0.347 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.926 -5.398 0.117 1.00 0.00 H +ATOM 108 C HIS B 4 0.656 -1.188 2.274 1.00 0.00 C +ATOM 109 O HIS B 4 -0.276 -1.506 1.552 1.00 0.00 O +ATOM 110 N HIS B 5 0.678 0.040 2.833 1.00 0.00 N +ATOM 111 H HIS B 5 1.443 0.368 3.340 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.399 1.013 2.877 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.883 1.139 1.844 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.555 0.752 3.800 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.038 -0.175 3.436 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.179 0.622 4.817 1.00 0.00 H +ATOM 117 CG HIS B 5 -2.552 1.914 3.650 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.573 3.015 4.412 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -1.851 3.324 5.026 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.582 3.738 4.057 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.906 4.624 4.555 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.220 3.208 3.027 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -3.528 2.027 2.762 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -3.677 1.383 1.886 1.00 0.00 H +ATOM 125 C HIS B 5 0.222 2.365 3.176 1.00 0.00 C +ATOM 126 O HIS B 5 0.616 2.663 4.293 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.216 3.155 2.253 1.00 0.00 O TER 128 HIS B 5 -ATOM 129 N HIS C 1 0.946 -1.484 5.247 1.00 0.00 N -ATOM 130 H HIS C 1 0.680 -0.666 5.685 1.00 0.00 H -ATOM 131 H2 HIS C 1 1.943 -1.722 5.268 1.00 0.00 H -ATOM 132 H3 HIS C 1 0.433 -2.252 5.569 1.00 0.00 H -ATOM 133 CA HIS C 1 0.614 -1.338 3.871 1.00 0.00 C -ATOM 134 HA HIS C 1 -0.448 -1.513 3.740 1.00 0.00 H -ATOM 135 CB HIS C 1 1.023 -0.017 3.282 1.00 0.00 C -ATOM 136 HB2 HIS C 1 2.065 0.273 3.258 1.00 0.00 H -ATOM 137 HB3 HIS C 1 0.602 0.032 2.336 1.00 0.00 H -ATOM 138 CG HIS C 1 0.265 1.040 4.017 1.00 0.00 C -ATOM 139 ND1 HIS C 1 -0.949 0.890 4.678 1.00 0.00 N -ATOM 140 CE1 HIS C 1 -1.317 2.014 5.244 1.00 0.00 C -ATOM 141 HE1 HIS C 1 -2.164 2.236 5.864 1.00 0.00 H -ATOM 142 NE2 HIS C 1 -0.407 2.967 4.890 1.00 0.00 N -ATOM 143 HE2 HIS C 1 -0.328 3.902 5.161 1.00 0.00 H -ATOM 144 CD2 HIS C 1 0.585 2.329 4.151 1.00 0.00 C -ATOM 145 HD2 HIS C 1 1.464 2.812 3.738 1.00 0.00 H -ATOM 146 C HIS C 1 1.389 -2.410 3.118 1.00 0.00 C -ATOM 147 O HIS C 1 2.559 -2.623 3.454 1.00 0.00 O -ATOM 148 N HIS C 2 0.858 -3.184 2.141 1.00 0.00 N -ATOM 149 H HIS C 2 -0.129 -3.057 1.950 1.00 0.00 H -ATOM 150 CA HIS C 2 1.648 -3.521 0.994 1.00 0.00 C -ATOM 151 HA HIS C 2 2.568 -3.947 1.291 1.00 0.00 H -ATOM 152 CB HIS C 2 0.812 -4.473 0.142 1.00 0.00 C -ATOM 153 HB2 HIS C 2 0.599 -5.345 0.656 1.00 0.00 H -ATOM 154 HB3 HIS C 2 -0.234 -3.964 0.074 1.00 0.00 H -ATOM 155 CG HIS C 2 1.360 -4.860 -1.233 1.00 0.00 C -ATOM 156 ND1 HIS C 2 0.622 -5.466 -2.195 1.00 0.00 N -ATOM 157 CE1 HIS C 2 1.492 -5.713 -3.193 1.00 0.00 C -ATOM 158 HE1 HIS C 2 1.241 -6.122 -4.189 1.00 0.00 H -ATOM 159 NE2 HIS C 2 2.721 -5.161 -2.923 1.00 0.00 N -ATOM 160 HE2 HIS C 2 3.449 -5.024 -3.599 1.00 0.00 H -ATOM 161 CD2 HIS C 2 2.653 -4.591 -1.681 1.00 0.00 C -ATOM 162 HD2 HIS C 2 3.395 -3.901 -1.241 1.00 0.00 H -ATOM 163 C HIS C 2 1.948 -2.237 0.162 1.00 0.00 C -ATOM 164 O HIS C 2 1.482 -1.990 -0.959 1.00 0.00 O -ATOM 165 N HIS C 3 2.662 -1.301 0.760 1.00 0.00 N -ATOM 166 H HIS C 3 3.029 -1.605 1.652 1.00 0.00 H -ATOM 167 CA HIS C 3 3.381 -0.184 0.251 1.00 0.00 C -ATOM 168 HA HIS C 3 3.832 -0.376 -0.710 1.00 0.00 H -ATOM 169 CB HIS C 3 2.448 1.013 0.140 1.00 0.00 C -ATOM 170 HB2 HIS C 3 1.672 0.881 -0.568 1.00 0.00 H -ATOM 171 HB3 HIS C 3 1.949 1.169 1.075 1.00 0.00 H -ATOM 172 CG HIS C 3 2.879 2.408 -0.227 1.00 0.00 C -ATOM 173 ND1 HIS C 3 2.866 2.880 -1.504 1.00 0.00 N -ATOM 174 CE1 HIS C 3 3.181 4.178 -1.392 1.00 0.00 C -ATOM 175 HE1 HIS C 3 3.326 4.766 -2.284 1.00 0.00 H -ATOM 176 NE2 HIS C 3 3.164 4.586 -0.130 1.00 0.00 N -ATOM 177 HE2 HIS C 3 3.159 5.548 0.222 1.00 0.00 H -ATOM 178 CD2 HIS C 3 2.983 3.465 0.613 1.00 0.00 C -ATOM 179 HD2 HIS C 3 3.043 3.469 1.724 1.00 0.00 H -ATOM 180 C HIS C 3 4.454 0.079 1.328 1.00 0.00 C -ATOM 181 O HIS C 3 4.126 0.710 2.372 1.00 0.00 O -ATOM 182 N HIS C 4 5.654 -0.480 1.312 1.00 0.00 N -ATOM 183 H HIS C 4 6.298 -0.121 1.968 1.00 0.00 H -ATOM 184 CA HIS C 4 6.294 -1.332 0.343 1.00 0.00 C -ATOM 185 HA HIS C 4 7.288 -1.322 0.629 1.00 0.00 H -ATOM 186 CB HIS C 4 5.840 -2.793 0.551 1.00 0.00 C -ATOM 187 HB2 HIS C 4 6.039 -2.973 1.608 1.00 0.00 H -ATOM 188 HB3 HIS C 4 4.776 -2.931 0.289 1.00 0.00 H -ATOM 189 CG HIS C 4 6.619 -3.732 -0.312 1.00 0.00 C -ATOM 190 ND1 HIS C 4 6.102 -4.948 -0.783 1.00 0.00 N -ATOM 191 CE1 HIS C 4 7.146 -5.542 -1.415 1.00 0.00 C -ATOM 192 HE1 HIS C 4 7.065 -6.536 -1.857 1.00 0.00 H -ATOM 193 NE2 HIS C 4 8.255 -4.837 -1.245 1.00 0.00 N -ATOM 194 HE2 HIS C 4 9.138 -5.207 -1.445 1.00 0.00 H -ATOM 195 CD2 HIS C 4 7.957 -3.758 -0.432 1.00 0.00 C -ATOM 196 HD2 HIS C 4 8.693 -3.050 -0.061 1.00 0.00 H -ATOM 197 C HIS C 4 6.310 -0.753 -1.137 1.00 0.00 C -ATOM 198 O HIS C 4 5.858 -1.482 -1.982 1.00 0.00 O -ATOM 199 N HIS C 5 6.807 0.388 -1.553 1.00 0.00 N -ATOM 200 H HIS C 5 6.839 0.351 -2.536 1.00 0.00 H -ATOM 201 CA HIS C 5 7.388 1.548 -0.885 1.00 0.00 C -ATOM 202 HA HIS C 5 8.050 2.037 -1.572 1.00 0.00 H -ATOM 203 CB HIS C 5 6.296 2.633 -0.622 1.00 0.00 C -ATOM 204 HB2 HIS C 5 5.840 2.815 -1.511 1.00 0.00 H -ATOM 205 HB3 HIS C 5 5.510 2.225 0.062 1.00 0.00 H -ATOM 206 CG HIS C 5 6.654 3.910 0.017 1.00 0.00 C -ATOM 207 ND1 HIS C 5 6.418 5.130 -0.626 1.00 0.00 N -ATOM 208 CE1 HIS C 5 6.855 6.066 0.212 1.00 0.00 C -ATOM 209 HE1 HIS C 5 6.722 7.149 -0.086 1.00 0.00 H -ATOM 210 NE2 HIS C 5 7.140 5.532 1.402 1.00 0.00 N -ATOM 211 HE2 HIS C 5 7.479 5.992 2.221 1.00 0.00 H -ATOM 212 CD2 HIS C 5 7.005 4.188 1.327 1.00 0.00 C -ATOM 213 HD2 HIS C 5 7.112 3.382 2.074 1.00 0.00 H -ATOM 214 C HIS C 5 8.303 1.191 0.341 1.00 0.00 C -ATOM 215 O HIS C 5 7.824 1.274 1.496 1.00 0.00 O -ATOM 216 OXT HIS C 5 9.313 0.567 0.156 1.00 0.00 O +ATOM 129 N HIS C 1 1.869 2.181 0.253 1.00 0.00 N +ATOM 130 H HIS C 1 1.681 2.568 1.185 1.00 0.00 H +ATOM 131 H2 HIS C 1 2.574 2.826 -0.189 1.00 0.00 H +ATOM 132 H3 HIS C 1 2.265 1.235 0.448 1.00 0.00 H +ATOM 133 CA HIS C 1 0.635 2.212 -0.660 1.00 0.00 C +ATOM 134 HA HIS C 1 -0.154 1.789 -0.149 1.00 0.00 H +ATOM 135 CB HIS C 1 0.271 3.627 -1.098 1.00 0.00 C +ATOM 136 HB2 HIS C 1 0.766 4.308 -0.401 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.581 3.938 -2.096 1.00 0.00 H +ATOM 138 CG HIS C 1 -1.196 3.891 -0.804 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -2.302 3.538 -1.557 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -3.348 3.706 -0.732 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -4.371 3.577 -1.012 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -2.962 4.319 0.420 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -3.494 4.338 1.306 1.00 0.00 H +ATOM 144 CD2 HIS C 1 -1.589 4.540 0.337 1.00 0.00 C +ATOM 145 HD2 HIS C 1 -0.903 4.873 1.043 1.00 0.00 H +ATOM 146 C HIS C 1 1.040 1.329 -1.790 1.00 0.00 C +ATOM 147 O HIS C 1 1.226 0.164 -1.623 1.00 0.00 O +ATOM 148 N HIS C 2 1.299 1.835 -3.016 1.00 0.00 N +ATOM 149 H HIS C 2 1.414 2.854 -3.035 1.00 0.00 H +ATOM 150 CA HIS C 2 1.900 1.103 -4.169 1.00 0.00 C +ATOM 151 HA HIS C 2 2.847 0.658 -3.920 1.00 0.00 H +ATOM 152 CB HIS C 2 1.028 0.039 -4.796 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.444 -0.585 -4.107 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.333 0.623 -5.465 1.00 0.00 H +ATOM 155 CG HIS C 2 1.823 -0.901 -5.634 1.00 0.00 C +ATOM 156 ND1 HIS C 2 2.692 -0.532 -6.689 1.00 0.00 N +ATOM 157 CE1 HIS C 2 3.512 -1.545 -6.903 1.00 0.00 C +ATOM 158 HE1 HIS C 2 4.276 -1.658 -7.631 1.00 0.00 H +ATOM 159 NE2 HIS C 2 3.252 -2.542 -6.052 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.727 -3.429 -6.029 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.210 -2.120 -5.219 1.00 0.00 C +ATOM 162 HD2 HIS C 2 1.809 -2.646 -4.364 1.00 0.00 H +ATOM 163 C HIS C 2 2.353 2.249 -5.159 1.00 0.00 C +ATOM 164 O HIS C 2 1.533 2.817 -5.879 1.00 0.00 O +ATOM 165 N HIS C 3 3.611 2.783 -5.051 1.00 0.00 N +ATOM 166 H HIS C 3 3.756 3.469 -5.747 1.00 0.00 H +ATOM 167 CA HIS C 3 4.742 2.438 -4.099 1.00 0.00 C +ATOM 168 HA HIS C 3 5.265 1.523 -4.449 1.00 0.00 H +ATOM 169 CB HIS C 3 5.727 3.626 -4.038 1.00 0.00 C +ATOM 170 HB2 HIS C 3 6.080 3.808 -5.082 1.00 0.00 H +ATOM 171 HB3 HIS C 3 5.328 4.611 -3.683 1.00 0.00 H +ATOM 172 CG HIS C 3 7.000 3.284 -3.202 1.00 0.00 C +ATOM 173 ND1 HIS C 3 8.118 2.642 -3.744 1.00 0.00 N +ATOM 174 CE1 HIS C 3 9.119 2.546 -2.865 1.00 0.00 C +ATOM 175 HE1 HIS C 3 10.028 1.978 -3.024 1.00 0.00 H +ATOM 176 NE2 HIS C 3 8.610 3.046 -1.710 1.00 0.00 N +ATOM 177 HE2 HIS C 3 9.137 3.194 -0.801 1.00 0.00 H +ATOM 178 CD2 HIS C 3 7.307 3.496 -1.916 1.00 0.00 C +ATOM 179 HD2 HIS C 3 6.656 3.997 -1.195 1.00 0.00 H +ATOM 180 C HIS C 3 4.324 2.219 -2.644 1.00 0.00 C +ATOM 181 O HIS C 3 3.701 3.118 -2.046 1.00 0.00 O +ATOM 182 N HIS C 4 4.498 1.063 -2.034 1.00 0.00 N +ATOM 183 H HIS C 4 4.124 1.088 -1.095 1.00 0.00 H +ATOM 184 CA HIS C 4 5.365 -0.146 -2.126 1.00 0.00 C +ATOM 185 HA HIS C 4 4.757 -0.733 -1.497 1.00 0.00 H +ATOM 186 CB HIS C 4 5.265 -1.017 -3.445 1.00 0.00 C +ATOM 187 HB2 HIS C 4 4.401 -0.781 -3.979 1.00 0.00 H +ATOM 188 HB3 HIS C 4 5.988 -0.657 -4.168 1.00 0.00 H +ATOM 189 CG HIS C 4 5.293 -2.504 -3.252 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.053 -3.467 -4.224 1.00 0.00 N +ATOM 191 CE1 HIS C 4 5.239 -4.620 -3.560 1.00 0.00 C +ATOM 192 HE1 HIS C 4 5.158 -5.670 -3.952 1.00 0.00 H +ATOM 193 NE2 HIS C 4 5.437 -4.525 -2.282 1.00 0.00 N +ATOM 194 HE2 HIS C 4 5.451 -5.228 -1.577 1.00 0.00 H +ATOM 195 CD2 HIS C 4 5.449 -3.141 -2.049 1.00 0.00 C +ATOM 196 HD2 HIS C 4 5.697 -2.761 -1.057 1.00 0.00 H +ATOM 197 C HIS C 4 6.718 -0.149 -1.357 1.00 0.00 C +ATOM 198 O HIS C 4 7.735 -0.585 -1.891 1.00 0.00 O +ATOM 199 N HIS C 5 6.821 0.216 -0.078 1.00 0.00 N +ATOM 200 H HIS C 5 7.738 0.049 0.247 1.00 0.00 H +ATOM 201 CA HIS C 5 5.822 0.513 0.927 1.00 0.00 C +ATOM 202 HA HIS C 5 6.263 0.238 1.897 1.00 0.00 H +ATOM 203 CB HIS C 5 5.606 2.025 1.006 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.481 2.565 1.400 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.391 2.380 0.033 1.00 0.00 H +ATOM 206 CG HIS C 5 4.517 2.483 1.941 1.00 0.00 C +ATOM 207 ND1 HIS C 5 3.765 3.679 1.766 1.00 0.00 N +ATOM 208 CE1 HIS C 5 3.005 3.817 2.834 1.00 0.00 C +ATOM 209 HE1 HIS C 5 2.334 4.631 3.090 1.00 0.00 H +ATOM 210 NE2 HIS C 5 3.165 2.760 3.642 1.00 0.00 N +ATOM 211 HE2 HIS C 5 2.626 2.628 4.444 1.00 0.00 H +ATOM 212 CD2 HIS C 5 4.123 1.906 3.133 1.00 0.00 C +ATOM 213 HD2 HIS C 5 4.545 1.031 3.515 1.00 0.00 H +ATOM 214 C HIS C 5 4.600 -0.356 0.914 1.00 0.00 C +ATOM 215 O HIS C 5 3.595 0.074 0.354 1.00 0.00 O +ATOM 216 OXT HIS C 5 4.664 -1.532 1.303 1.00 0.00 O TER 217 HIS C 5 ENDMDL MODEL 4 -ATOM 1 N GLY A 1 -7.235 -4.256 -1.223 1.00 0.00 N -ATOM 2 H GLY A 1 -6.409 -3.791 -0.875 1.00 0.00 H -ATOM 3 H2 GLY A 1 -7.049 -5.136 -1.571 1.00 0.00 H -ATOM 4 H3 GLY A 1 -7.910 -4.299 -0.426 1.00 0.00 H -ATOM 5 CA GLY A 1 -7.937 -3.486 -2.275 1.00 0.00 C -ATOM 6 HA2 GLY A 1 -8.902 -3.801 -2.500 1.00 0.00 H -ATOM 7 HA3 GLY A 1 -7.860 -2.432 -2.044 1.00 0.00 H -ATOM 8 C GLY A 1 -7.044 -3.664 -3.490 1.00 0.00 C -ATOM 9 O GLY A 1 -6.745 -4.831 -3.719 1.00 0.00 O -ATOM 10 N GLY A 2 -6.452 -2.656 -4.095 1.00 0.00 N -ATOM 11 H GLY A 2 -6.802 -1.694 -3.891 1.00 0.00 H -ATOM 12 CA GLY A 2 -5.040 -2.825 -4.434 1.00 0.00 C -ATOM 13 HA2 GLY A 2 -4.986 -3.522 -5.269 1.00 0.00 H -ATOM 14 HA3 GLY A 2 -4.604 -1.942 -4.836 1.00 0.00 H -ATOM 15 C GLY A 2 -4.268 -3.209 -3.242 1.00 0.00 C -ATOM 16 O GLY A 2 -4.722 -2.911 -2.099 1.00 0.00 O -ATOM 17 N GLY A 3 -3.264 -3.967 -3.514 1.00 0.00 N -ATOM 18 H GLY A 3 -3.025 -4.260 -4.459 1.00 0.00 H -ATOM 19 CA GLY A 3 -2.342 -4.223 -2.380 1.00 0.00 C -ATOM 20 HA2 GLY A 3 -1.463 -4.676 -2.794 1.00 0.00 H -ATOM 21 HA3 GLY A 3 -2.033 -3.295 -1.945 1.00 0.00 H -ATOM 22 C GLY A 3 -2.907 -5.031 -1.216 1.00 0.00 C -ATOM 23 O GLY A 3 -4.087 -5.107 -0.859 1.00 0.00 O -ATOM 24 N GLY A 4 -1.869 -5.564 -0.490 1.00 0.00 N -ATOM 25 H GLY A 4 -0.925 -5.495 -0.791 1.00 0.00 H -ATOM 26 CA GLY A 4 -2.068 -6.095 0.847 1.00 0.00 C -ATOM 27 HA2 GLY A 4 -2.984 -6.683 0.797 1.00 0.00 H -ATOM 28 HA3 GLY A 4 -1.170 -6.585 1.166 1.00 0.00 H -ATOM 29 C GLY A 4 -2.366 -4.995 1.885 1.00 0.00 C -ATOM 30 O GLY A 4 -1.967 -3.832 1.718 1.00 0.00 O -ATOM 31 N GLY A 5 -3.056 -5.252 3.077 1.00 0.00 N -ATOM 32 H GLY A 5 -3.323 -6.193 3.215 1.00 0.00 H -ATOM 33 CA GLY A 5 -3.388 -4.464 4.213 1.00 0.00 C -ATOM 34 HA2 GLY A 5 -4.301 -3.869 4.021 1.00 0.00 H -ATOM 35 HA3 GLY A 5 -3.560 -5.127 5.042 1.00 0.00 H -ATOM 36 C GLY A 5 -2.235 -3.492 4.674 1.00 0.00 C -ATOM 37 O GLY A 5 -1.186 -3.922 5.175 1.00 0.00 O -ATOM 38 OXT GLY A 5 -2.443 -2.294 4.357 1.00 0.00 O +ATOM 1 N GLY A 1 -3.182 -3.139 -2.722 1.00 0.00 N +ATOM 2 H GLY A 1 -2.757 -2.265 -2.690 1.00 0.00 H +ATOM 3 H2 GLY A 1 -2.622 -3.776 -3.230 1.00 0.00 H +ATOM 4 H3 GLY A 1 -3.327 -3.424 -1.769 1.00 0.00 H +ATOM 5 CA GLY A 1 -4.473 -3.090 -3.388 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -4.344 -2.534 -4.309 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -4.754 -4.150 -3.634 1.00 0.00 H +ATOM 8 C GLY A 1 -5.563 -2.560 -2.513 1.00 0.00 C +ATOM 9 O GLY A 1 -5.983 -3.245 -1.608 1.00 0.00 O +ATOM 10 N GLY A 2 -6.046 -1.369 -2.728 1.00 0.00 N +ATOM 11 H GLY A 2 -5.611 -0.871 -3.503 1.00 0.00 H +ATOM 12 CA GLY A 2 -7.068 -0.624 -1.986 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -8.024 -1.048 -2.051 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.862 -0.523 -0.896 1.00 0.00 H +ATOM 15 C GLY A 2 -7.137 0.868 -2.550 1.00 0.00 C +ATOM 16 O GLY A 2 -8.024 1.312 -3.225 1.00 0.00 O +ATOM 17 N GLY A 3 -6.054 1.610 -2.392 1.00 0.00 N +ATOM 18 H GLY A 3 -5.246 1.269 -1.796 1.00 0.00 H +ATOM 19 CA GLY A 3 -5.656 2.572 -3.471 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -6.472 2.693 -4.171 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -5.229 3.492 -3.013 1.00 0.00 H +ATOM 22 C GLY A 3 -4.625 1.809 -4.298 1.00 0.00 C +ATOM 23 O GLY A 3 -4.896 0.660 -4.624 1.00 0.00 O +ATOM 24 N GLY A 4 -3.414 2.272 -4.515 1.00 0.00 N +ATOM 25 H GLY A 4 -3.241 3.208 -4.269 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.281 1.400 -4.757 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.499 0.788 -5.654 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.383 2.046 -4.991 1.00 0.00 H +ATOM 29 C GLY A 4 -2.015 0.387 -3.642 1.00 0.00 C +ATOM 30 O GLY A 4 -1.828 -0.837 -3.871 1.00 0.00 O +ATOM 31 N GLY A 5 -2.060 0.831 -2.363 1.00 0.00 N +ATOM 32 H GLY A 5 -2.340 1.781 -2.221 1.00 0.00 H +ATOM 33 CA GLY A 5 -2.005 0.003 -1.113 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -1.276 -0.808 -1.126 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -1.668 0.646 -0.328 1.00 0.00 H +ATOM 36 C GLY A 5 -3.341 -0.474 -0.692 1.00 0.00 C +ATOM 37 O GLY A 5 -3.527 -1.666 -0.395 1.00 0.00 O +ATOM 38 OXT GLY A 5 -4.213 0.392 -0.453 1.00 0.00 O TER 39 GLY A 5 -ATOM 40 N HIS B 1 -3.851 -0.473 3.050 1.00 0.00 N -ATOM 41 H HIS B 1 -4.758 -0.426 3.421 1.00 0.00 H -ATOM 42 H2 HIS B 1 -3.334 0.390 3.210 1.00 0.00 H -ATOM 43 H3 HIS B 1 -3.396 -1.224 3.589 1.00 0.00 H -ATOM 44 CA HIS B 1 -3.819 -0.853 1.594 1.00 0.00 C -ATOM 45 HA HIS B 1 -2.855 -1.047 1.292 1.00 0.00 H -ATOM 46 CB HIS B 1 -4.628 -2.070 1.285 1.00 0.00 C -ATOM 47 HB2 HIS B 1 -4.178 -2.647 0.483 1.00 0.00 H -ATOM 48 HB3 HIS B 1 -4.490 -2.820 2.012 1.00 0.00 H -ATOM 49 CG HIS B 1 -6.144 -1.972 1.006 1.00 0.00 C -ATOM 50 ND1 HIS B 1 -6.819 -1.061 0.219 1.00 0.00 N -ATOM 51 HD1 HIS B 1 -6.352 -0.179 -0.161 1.00 0.00 H -ATOM 52 CE1 HIS B 1 -8.099 -1.388 0.312 1.00 0.00 C -ATOM 53 HE1 HIS B 1 -8.940 -0.784 -0.091 1.00 0.00 H -ATOM 54 NE2 HIS B 1 -8.337 -2.504 1.009 1.00 0.00 N -ATOM 55 CD2 HIS B 1 -7.104 -2.733 1.644 1.00 0.00 C -ATOM 56 HD2 HIS B 1 -6.843 -3.528 2.314 1.00 0.00 H -ATOM 57 C HIS B 1 -4.224 0.337 0.641 1.00 0.00 C -ATOM 58 O HIS B 1 -5.086 1.118 1.048 1.00 0.00 O -ATOM 59 N HIS B 2 -3.625 0.559 -0.505 1.00 0.00 N -ATOM 60 H HIS B 2 -3.866 1.410 -1.077 1.00 0.00 H -ATOM 61 CA HIS B 2 -2.551 -0.344 -1.060 1.00 0.00 C -ATOM 62 HA HIS B 2 -2.814 -1.332 -0.844 1.00 0.00 H -ATOM 63 CB HIS B 2 -2.511 -0.044 -2.501 1.00 0.00 C -ATOM 64 HB2 HIS B 2 -3.508 -0.052 -2.834 1.00 0.00 H -ATOM 65 HB3 HIS B 2 -2.067 0.889 -2.627 1.00 0.00 H -ATOM 66 CG HIS B 2 -1.731 -0.980 -3.395 1.00 0.00 C -ATOM 67 ND1 HIS B 2 -0.611 -1.649 -2.947 1.00 0.00 N -ATOM 68 HD1 HIS B 2 -0.100 -1.547 -2.085 1.00 0.00 H -ATOM 69 CE1 HIS B 2 -0.155 -2.350 -4.019 1.00 0.00 C -ATOM 70 HE1 HIS B 2 0.833 -2.847 -4.193 1.00 0.00 H -ATOM 71 NE2 HIS B 2 -0.996 -2.202 -5.014 1.00 0.00 N -ATOM 72 CD2 HIS B 2 -1.983 -1.377 -4.674 1.00 0.00 C -ATOM 73 HD2 HIS B 2 -2.723 -0.931 -5.287 1.00 0.00 H -ATOM 74 C HIS B 2 -1.222 -0.259 -0.308 1.00 0.00 C -ATOM 75 O HIS B 2 -0.736 -1.320 0.006 1.00 0.00 O -ATOM 76 N HIS B 3 -0.612 0.922 0.091 1.00 0.00 N -ATOM 77 H HIS B 3 0.239 0.868 0.547 1.00 0.00 H -ATOM 78 CA HIS B 3 -1.128 2.348 0.049 1.00 0.00 C -ATOM 79 HA HIS B 3 -2.065 2.473 0.306 1.00 0.00 H -ATOM 80 CB HIS B 3 -0.443 3.198 1.062 1.00 0.00 C -ATOM 81 HB2 HIS B 3 0.017 2.557 1.856 1.00 0.00 H -ATOM 82 HB3 HIS B 3 0.290 3.830 0.517 1.00 0.00 H -ATOM 83 CG HIS B 3 -1.260 4.181 1.766 1.00 0.00 C -ATOM 84 ND1 HIS B 3 -0.782 5.427 2.144 1.00 0.00 N -ATOM 85 HD1 HIS B 3 0.031 5.947 1.704 1.00 0.00 H -ATOM 86 CE1 HIS B 3 -1.544 5.907 3.151 1.00 0.00 C -ATOM 87 HE1 HIS B 3 -1.454 6.919 3.595 1.00 0.00 H -ATOM 88 NE2 HIS B 3 -2.530 4.985 3.421 1.00 0.00 N -ATOM 89 CD2 HIS B 3 -2.320 3.938 2.512 1.00 0.00 C -ATOM 90 HD2 HIS B 3 -2.864 2.976 2.404 1.00 0.00 H -ATOM 91 C HIS B 3 -0.996 2.897 -1.340 1.00 0.00 C -ATOM 92 O HIS B 3 -2.067 3.299 -1.845 1.00 0.00 O -ATOM 93 N HIS B 4 0.224 2.975 -1.829 1.00 0.00 N -ATOM 94 H HIS B 4 0.959 2.616 -1.205 1.00 0.00 H -ATOM 95 CA HIS B 4 0.584 3.578 -3.116 1.00 0.00 C -ATOM 96 HA HIS B 4 1.658 3.792 -3.163 1.00 0.00 H -ATOM 97 CB HIS B 4 0.404 2.646 -4.400 1.00 0.00 C -ATOM 98 HB2 HIS B 4 -0.654 2.235 -4.451 1.00 0.00 H -ATOM 99 HB3 HIS B 4 0.657 3.296 -5.240 1.00 0.00 H -ATOM 100 CG HIS B 4 1.206 1.391 -4.411 1.00 0.00 C -ATOM 101 ND1 HIS B 4 2.263 1.170 -3.533 1.00 0.00 N -ATOM 102 HD1 HIS B 4 2.518 1.722 -2.744 1.00 0.00 H -ATOM 103 CE1 HIS B 4 2.742 -0.044 -3.799 1.00 0.00 C -ATOM 104 HE1 HIS B 4 3.668 -0.363 -3.323 1.00 0.00 H -ATOM 105 NE2 HIS B 4 2.109 -0.606 -4.880 1.00 0.00 N -ATOM 106 CD2 HIS B 4 1.182 0.348 -5.299 1.00 0.00 C -ATOM 107 HD2 HIS B 4 0.404 0.235 -6.116 1.00 0.00 H -ATOM 108 C HIS B 4 0.019 4.993 -3.071 1.00 0.00 C -ATOM 109 O HIS B 4 -0.470 5.493 -4.041 1.00 0.00 O -ATOM 110 N HIS B 5 0.238 5.694 -1.955 1.00 0.00 N -ATOM 111 H HIS B 5 0.811 5.205 -1.313 1.00 0.00 H -ATOM 112 CA HIS B 5 -0.549 6.972 -1.563 1.00 0.00 C -ATOM 113 HA HIS B 5 -0.577 7.615 -2.455 1.00 0.00 H -ATOM 114 CB HIS B 5 -1.977 6.404 -1.316 1.00 0.00 C -ATOM 115 HB2 HIS B 5 -2.251 5.782 -2.166 1.00 0.00 H -ATOM 116 HB3 HIS B 5 -1.793 5.763 -0.435 1.00 0.00 H -ATOM 117 CG HIS B 5 -3.110 7.408 -1.051 1.00 0.00 C -ATOM 118 ND1 HIS B 5 -3.050 8.506 -0.223 1.00 0.00 N -ATOM 119 HD1 HIS B 5 -2.147 8.901 0.109 1.00 0.00 H -ATOM 120 CE1 HIS B 5 -4.221 9.092 -0.151 1.00 0.00 C -ATOM 121 HE1 HIS B 5 -4.324 10.060 0.254 1.00 0.00 H -ATOM 122 NE2 HIS B 5 -5.062 8.583 -1.065 1.00 0.00 N -ATOM 123 CD2 HIS B 5 -4.426 7.452 -1.536 1.00 0.00 C -ATOM 124 HD2 HIS B 5 -4.877 6.693 -2.218 1.00 0.00 H -ATOM 125 C HIS B 5 0.038 7.591 -0.262 1.00 0.00 C -ATOM 126 O HIS B 5 -0.311 8.705 0.077 1.00 0.00 O -ATOM 127 OXT HIS B 5 0.919 6.866 0.330 1.00 0.00 O +ATOM 40 N HIS B 1 -5.916 -2.102 1.016 1.00 0.00 N +ATOM 41 H HIS B 1 -6.402 -1.352 0.575 1.00 0.00 H +ATOM 42 H2 HIS B 1 -6.477 -2.913 1.197 1.00 0.00 H +ATOM 43 H3 HIS B 1 -5.134 -2.313 0.373 1.00 0.00 H +ATOM 44 CA HIS B 1 -5.167 -1.673 2.130 1.00 0.00 C +ATOM 45 HA HIS B 1 -4.328 -1.007 1.794 1.00 0.00 H +ATOM 46 CB HIS B 1 -5.892 -0.954 3.252 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -6.552 -1.681 3.715 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -5.124 -0.499 3.915 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.904 0.021 2.685 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.585 1.223 2.085 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.864 1.879 2.439 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.600 1.632 1.392 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -7.597 2.566 0.836 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.517 0.639 1.280 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -8.120 -0.318 2.129 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -8.656 -1.244 2.289 1.00 0.00 H +ATOM 57 C HIS B 1 -4.459 -2.846 2.692 1.00 0.00 C +ATOM 58 O HIS B 1 -5.159 -3.755 3.206 1.00 0.00 O +ATOM 59 N HIS B 2 -3.115 -2.830 2.623 1.00 0.00 N +ATOM 60 H HIS B 2 -2.621 -2.020 2.204 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.295 -3.834 3.299 1.00 0.00 C +ATOM 62 HA HIS B 2 -2.929 -4.510 3.790 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.553 -4.745 2.355 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -0.608 -4.229 2.007 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -1.262 -5.661 2.908 1.00 0.00 H +ATOM 66 CG HIS B 2 -2.299 -5.142 1.133 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -3.187 -6.133 1.019 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -3.497 -6.781 1.714 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -3.657 -6.073 -0.233 1.00 0.00 C +ATOM 70 HE1 HIS B 2 -4.463 -6.707 -0.699 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -3.053 -5.158 -0.953 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.208 -4.487 -0.066 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -1.560 -3.667 -0.201 1.00 0.00 H +ATOM 74 C HIS B 2 -1.469 -3.084 4.418 1.00 0.00 C +ATOM 75 O HIS B 2 -2.125 -2.217 5.027 1.00 0.00 O +ATOM 76 N HIS B 3 -0.182 -3.325 4.629 1.00 0.00 N +ATOM 77 H HIS B 3 0.233 -4.076 4.147 1.00 0.00 H +ATOM 78 CA HIS B 3 0.644 -2.406 5.495 1.00 0.00 C +ATOM 79 HA HIS B 3 0.183 -1.427 5.377 1.00 0.00 H +ATOM 80 CB HIS B 3 0.532 -2.941 6.965 1.00 0.00 C +ATOM 81 HB2 HIS B 3 -0.087 -3.830 7.088 1.00 0.00 H +ATOM 82 HB3 HIS B 3 1.535 -3.206 7.365 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.036 -1.836 7.853 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -1.176 -1.136 7.616 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -1.733 -1.276 6.755 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.252 -0.192 8.521 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -1.900 0.643 8.357 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -0.212 -0.179 9.392 1.00 0.00 N +ATOM 89 CD2 HIS B 3 0.533 -1.220 8.928 1.00 0.00 C +ATOM 90 HD2 HIS B 3 1.525 -1.509 9.315 1.00 0.00 H +ATOM 91 C HIS B 3 2.131 -1.909 5.127 1.00 0.00 C +ATOM 92 O HIS B 3 2.858 -1.561 6.079 1.00 0.00 O +ATOM 93 N HIS B 4 2.626 -1.859 3.837 1.00 0.00 N +ATOM 94 H HIS B 4 3.585 -1.505 3.819 1.00 0.00 H +ATOM 95 CA HIS B 4 2.005 -1.990 2.546 1.00 0.00 C +ATOM 96 HA HIS B 4 2.645 -1.360 1.986 1.00 0.00 H +ATOM 97 CB HIS B 4 2.100 -3.398 2.023 1.00 0.00 C +ATOM 98 HB2 HIS B 4 3.138 -3.712 2.244 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.464 -4.049 2.471 1.00 0.00 H +ATOM 100 CG HIS B 4 1.875 -3.455 0.574 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.337 -2.574 -0.284 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.842 -1.675 -0.090 1.00 0.00 H +ATOM 103 CE1 HIS B 4 1.800 -2.822 -1.498 1.00 0.00 C +ATOM 104 HE1 HIS B 4 1.957 -2.353 -2.418 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.027 -3.887 -1.457 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.047 -4.290 -0.115 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.516 -5.131 0.329 1.00 0.00 H +ATOM 108 C HIS B 4 0.677 -1.248 2.356 1.00 0.00 C +ATOM 109 O HIS B 4 -0.300 -1.700 1.742 1.00 0.00 O +ATOM 110 N HIS B 5 0.535 -0.127 3.053 1.00 0.00 N +ATOM 111 H HIS B 5 1.311 0.277 3.521 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.577 0.787 2.828 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.757 0.723 1.725 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.867 0.423 3.578 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.426 -0.408 3.256 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.522 0.168 4.609 1.00 0.00 H +ATOM 117 CG HIS B 5 -2.848 1.516 3.708 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -2.685 2.660 4.521 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -1.759 2.730 4.937 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -3.620 3.567 4.089 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -3.598 4.635 4.351 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.363 3.037 3.071 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -3.869 1.767 2.809 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -4.084 1.161 1.897 1.00 0.00 H +ATOM 125 C HIS B 5 0.056 2.125 3.237 1.00 0.00 C +ATOM 126 O HIS B 5 -0.010 2.614 4.401 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.469 2.785 2.242 1.00 0.00 O TER 128 HIS B 5 -ATOM 129 N HIS C 1 0.516 -1.942 5.347 1.00 0.00 N -ATOM 130 H HIS C 1 -0.054 -1.277 5.808 1.00 0.00 H -ATOM 131 H2 HIS C 1 1.471 -1.900 5.690 1.00 0.00 H -ATOM 132 H3 HIS C 1 0.066 -2.835 5.546 1.00 0.00 H -ATOM 133 CA HIS C 1 0.469 -1.755 3.864 1.00 0.00 C -ATOM 134 HA HIS C 1 -0.539 -2.000 3.504 1.00 0.00 H -ATOM 135 CB HIS C 1 0.773 -0.287 3.417 1.00 0.00 C -ATOM 136 HB2 HIS C 1 1.832 -0.100 3.528 1.00 0.00 H -ATOM 137 HB3 HIS C 1 0.673 -0.144 2.296 1.00 0.00 H -ATOM 138 CG HIS C 1 -0.079 0.739 4.116 1.00 0.00 C -ATOM 139 ND1 HIS C 1 -1.505 0.832 4.122 1.00 0.00 N -ATOM 140 CE1 HIS C 1 -1.794 2.021 4.675 1.00 0.00 C -ATOM 141 HE1 HIS C 1 -2.703 2.456 5.020 1.00 0.00 H -ATOM 142 NE2 HIS C 1 -0.695 2.581 5.034 1.00 0.00 N -ATOM 143 HE2 HIS C 1 -0.611 3.476 5.487 1.00 0.00 H -ATOM 144 CD2 HIS C 1 0.386 1.848 4.705 1.00 0.00 C -ATOM 145 HD2 HIS C 1 1.437 2.134 4.738 1.00 0.00 H -ATOM 146 C HIS C 1 1.343 -2.710 3.080 1.00 0.00 C -ATOM 147 O HIS C 1 2.490 -2.899 3.371 1.00 0.00 O -ATOM 148 N HIS C 2 0.942 -3.069 1.833 1.00 0.00 N -ATOM 149 H HIS C 2 -0.010 -2.943 1.581 1.00 0.00 H -ATOM 150 CA HIS C 2 1.868 -3.419 0.724 1.00 0.00 C -ATOM 151 HA HIS C 2 2.859 -3.816 1.003 1.00 0.00 H -ATOM 152 CB HIS C 2 1.069 -4.409 -0.094 1.00 0.00 C -ATOM 153 HB2 HIS C 2 0.909 -5.226 0.669 1.00 0.00 H -ATOM 154 HB3 HIS C 2 0.094 -3.911 -0.378 1.00 0.00 H -ATOM 155 CG HIS C 2 1.555 -4.923 -1.396 1.00 0.00 C -ATOM 156 ND1 HIS C 2 0.796 -5.813 -2.177 1.00 0.00 N -ATOM 157 CE1 HIS C 2 1.612 -6.126 -3.189 1.00 0.00 C -ATOM 158 HE1 HIS C 2 1.326 -6.723 -4.022 1.00 0.00 H -ATOM 159 NE2 HIS C 2 2.840 -5.549 -2.985 1.00 0.00 N -ATOM 160 HE2 HIS C 2 3.606 -5.479 -3.599 1.00 0.00 H -ATOM 161 CD2 HIS C 2 2.808 -4.812 -1.885 1.00 0.00 C -ATOM 162 HD2 HIS C 2 3.656 -4.240 -1.524 1.00 0.00 H -ATOM 163 C HIS C 2 2.223 -2.102 0.012 1.00 0.00 C -ATOM 164 O HIS C 2 1.772 -1.738 -1.103 1.00 0.00 O -ATOM 165 N HIS C 3 2.969 -1.272 0.790 1.00 0.00 N -ATOM 166 H HIS C 3 3.249 -1.785 1.619 1.00 0.00 H -ATOM 167 CA HIS C 3 3.614 -0.053 0.357 1.00 0.00 C -ATOM 168 HA HIS C 3 3.871 -0.070 -0.633 1.00 0.00 H -ATOM 169 CB HIS C 3 2.617 1.066 0.496 1.00 0.00 C -ATOM 170 HB2 HIS C 3 1.856 0.901 -0.208 1.00 0.00 H -ATOM 171 HB3 HIS C 3 2.098 1.042 1.419 1.00 0.00 H -ATOM 172 CG HIS C 3 3.001 2.491 0.149 1.00 0.00 C -ATOM 173 ND1 HIS C 3 3.050 3.040 -1.125 1.00 0.00 N -ATOM 174 CE1 HIS C 3 3.421 4.317 -0.919 1.00 0.00 C -ATOM 175 HE1 HIS C 3 3.651 5.038 -1.695 1.00 0.00 H -ATOM 176 NE2 HIS C 3 3.631 4.612 0.343 1.00 0.00 N -ATOM 177 HE2 HIS C 3 3.903 5.523 0.669 1.00 0.00 H -ATOM 178 CD2 HIS C 3 3.337 3.435 1.057 1.00 0.00 C -ATOM 179 HD2 HIS C 3 3.512 3.148 2.070 1.00 0.00 H -ATOM 180 C HIS C 3 4.788 0.169 1.297 1.00 0.00 C -ATOM 181 O HIS C 3 4.597 0.849 2.319 1.00 0.00 O -ATOM 182 N HIS C 4 5.988 -0.446 1.059 1.00 0.00 N -ATOM 183 H HIS C 4 6.745 -0.050 1.618 1.00 0.00 H -ATOM 184 CA HIS C 4 6.506 -1.348 -0.036 1.00 0.00 C -ATOM 185 HA HIS C 4 7.526 -1.556 0.329 1.00 0.00 H -ATOM 186 CB HIS C 4 5.811 -2.716 0.000 1.00 0.00 C -ATOM 187 HB2 HIS C 4 5.778 -3.008 1.082 1.00 0.00 H -ATOM 188 HB3 HIS C 4 4.800 -2.620 -0.373 1.00 0.00 H -ATOM 189 CG HIS C 4 6.457 -3.879 -0.659 1.00 0.00 C -ATOM 190 ND1 HIS C 4 5.921 -5.158 -0.596 1.00 0.00 N -ATOM 191 CE1 HIS C 4 6.729 -5.878 -1.332 1.00 0.00 C -ATOM 192 HE1 HIS C 4 6.585 -6.943 -1.434 1.00 0.00 H -ATOM 193 NE2 HIS C 4 7.649 -5.152 -1.963 1.00 0.00 N -ATOM 194 HE2 HIS C 4 8.356 -5.543 -2.561 1.00 0.00 H -ATOM 195 CD2 HIS C 4 7.518 -3.843 -1.517 1.00 0.00 C -ATOM 196 HD2 HIS C 4 8.283 -3.027 -1.630 1.00 0.00 H -ATOM 197 C HIS C 4 6.543 -0.684 -1.414 1.00 0.00 C -ATOM 198 O HIS C 4 5.992 -1.097 -2.428 1.00 0.00 O -ATOM 199 N HIS C 5 7.078 0.517 -1.605 1.00 0.00 N -ATOM 200 H HIS C 5 7.144 0.751 -2.533 1.00 0.00 H -ATOM 201 CA HIS C 5 7.745 1.408 -0.656 1.00 0.00 C -ATOM 202 HA HIS C 5 8.503 2.001 -1.170 1.00 0.00 H -ATOM 203 CB HIS C 5 6.691 2.454 -0.181 1.00 0.00 C -ATOM 204 HB2 HIS C 5 5.963 2.611 -1.056 1.00 0.00 H -ATOM 205 HB3 HIS C 5 6.153 2.173 0.703 1.00 0.00 H -ATOM 206 CG HIS C 5 7.347 3.752 0.092 1.00 0.00 C -ATOM 207 ND1 HIS C 5 6.880 5.002 -0.299 1.00 0.00 N -ATOM 208 CE1 HIS C 5 7.651 5.928 0.262 1.00 0.00 C -ATOM 209 HE1 HIS C 5 7.465 6.991 0.301 1.00 0.00 H -ATOM 210 NE2 HIS C 5 8.624 5.333 0.957 1.00 0.00 N -ATOM 211 HE2 HIS C 5 9.209 5.886 1.545 1.00 0.00 H -ATOM 212 CD2 HIS C 5 8.479 3.956 0.839 1.00 0.00 C -ATOM 213 HD2 HIS C 5 9.133 3.195 1.277 1.00 0.00 H -ATOM 214 C HIS C 5 8.729 0.822 0.402 1.00 0.00 C -ATOM 215 O HIS C 5 8.257 0.694 1.551 1.00 0.00 O -ATOM 216 OXT HIS C 5 9.929 0.532 0.086 1.00 0.00 O +ATOM 129 N HIS C 1 2.023 2.427 0.232 1.00 0.00 N +ATOM 130 H HIS C 1 1.755 2.791 1.127 1.00 0.00 H +ATOM 131 H2 HIS C 1 2.761 2.961 -0.191 1.00 0.00 H +ATOM 132 H3 HIS C 1 2.400 1.506 0.262 1.00 0.00 H +ATOM 133 CA HIS C 1 0.782 2.364 -0.630 1.00 0.00 C +ATOM 134 HA HIS C 1 0.071 1.873 -0.054 1.00 0.00 H +ATOM 135 CB HIS C 1 0.239 3.770 -1.051 1.00 0.00 C +ATOM 136 HB2 HIS C 1 0.809 4.597 -0.589 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.323 3.940 -2.145 1.00 0.00 H +ATOM 138 CG HIS C 1 -1.229 3.913 -0.640 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -2.440 3.626 -1.325 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -3.444 3.769 -0.469 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -4.470 3.434 -0.557 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -2.952 4.167 0.712 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -3.469 4.177 1.599 1.00 0.00 H +ATOM 144 CD2 HIS C 1 -1.602 4.309 0.597 1.00 0.00 C +ATOM 145 HD2 HIS C 1 -0.931 4.607 1.363 1.00 0.00 H +ATOM 146 C HIS C 1 1.023 1.309 -1.760 1.00 0.00 C +ATOM 147 O HIS C 1 1.485 0.238 -1.360 1.00 0.00 O +ATOM 148 N HIS C 2 0.904 1.668 -3.062 1.00 0.00 N +ATOM 149 H HIS C 2 0.442 2.541 -3.352 1.00 0.00 H +ATOM 150 CA HIS C 2 1.784 1.071 -4.111 1.00 0.00 C +ATOM 151 HA HIS C 2 2.695 0.650 -3.634 1.00 0.00 H +ATOM 152 CB HIS C 2 1.095 -0.061 -4.920 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.586 -0.731 -4.308 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.480 0.350 -5.721 1.00 0.00 H +ATOM 155 CG HIS C 2 2.069 -0.956 -5.711 1.00 0.00 C +ATOM 156 ND1 HIS C 2 2.978 -0.538 -6.695 1.00 0.00 N +ATOM 157 CE1 HIS C 2 3.662 -1.601 -7.157 1.00 0.00 C +ATOM 158 HE1 HIS C 2 4.303 -1.708 -8.003 1.00 0.00 H +ATOM 159 NE2 HIS C 2 3.349 -2.634 -6.345 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.868 -3.501 -6.215 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.221 -2.274 -5.546 1.00 0.00 C +ATOM 162 HD2 HIS C 2 1.682 -2.860 -4.824 1.00 0.00 H +ATOM 163 C HIS C 2 2.386 2.197 -4.953 1.00 0.00 C +ATOM 164 O HIS C 2 1.664 2.839 -5.697 1.00 0.00 O +ATOM 165 N HIS C 3 3.657 2.500 -4.916 1.00 0.00 N +ATOM 166 H HIS C 3 3.829 3.233 -5.489 1.00 0.00 H +ATOM 167 CA HIS C 3 4.754 2.199 -3.998 1.00 0.00 C +ATOM 168 HA HIS C 3 5.265 1.282 -4.340 1.00 0.00 H +ATOM 169 CB HIS C 3 5.726 3.401 -4.046 1.00 0.00 C +ATOM 170 HB2 HIS C 3 6.142 3.526 -5.047 1.00 0.00 H +ATOM 171 HB3 HIS C 3 5.216 4.358 -3.821 1.00 0.00 H +ATOM 172 CG HIS C 3 6.891 3.211 -3.198 1.00 0.00 C +ATOM 173 ND1 HIS C 3 8.005 2.517 -3.511 1.00 0.00 N +ATOM 174 CE1 HIS C 3 8.715 2.357 -2.411 1.00 0.00 C +ATOM 175 HE1 HIS C 3 9.686 1.925 -2.369 1.00 0.00 H +ATOM 176 NE2 HIS C 3 8.216 3.112 -1.442 1.00 0.00 N +ATOM 177 HE2 HIS C 3 8.652 3.114 -0.492 1.00 0.00 H +ATOM 178 CD2 HIS C 3 7.040 3.675 -1.917 1.00 0.00 C +ATOM 179 HD2 HIS C 3 6.344 4.275 -1.363 1.00 0.00 H +ATOM 180 C HIS C 3 4.260 2.081 -2.546 1.00 0.00 C +ATOM 181 O HIS C 3 3.703 3.000 -2.020 1.00 0.00 O +ATOM 182 N HIS C 4 4.402 0.980 -1.778 1.00 0.00 N +ATOM 183 H HIS C 4 3.791 0.986 -0.962 1.00 0.00 H +ATOM 184 CA HIS C 4 5.267 -0.201 -1.904 1.00 0.00 C +ATOM 185 HA HIS C 4 4.892 -0.931 -1.275 1.00 0.00 H +ATOM 186 CB HIS C 4 5.171 -0.962 -3.218 1.00 0.00 C +ATOM 187 HB2 HIS C 4 4.288 -0.655 -3.795 1.00 0.00 H +ATOM 188 HB3 HIS C 4 6.063 -0.685 -3.855 1.00 0.00 H +ATOM 189 CG HIS C 4 5.200 -2.530 -3.117 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.379 -3.367 -4.210 1.00 0.00 N +ATOM 191 CE1 HIS C 4 5.226 -4.620 -3.729 1.00 0.00 C +ATOM 192 HE1 HIS C 4 5.281 -5.561 -4.350 1.00 0.00 H +ATOM 193 NE2 HIS C 4 5.117 -4.608 -2.372 1.00 0.00 N +ATOM 194 HE2 HIS C 4 4.906 -5.366 -1.746 1.00 0.00 H +ATOM 195 CD2 HIS C 4 5.055 -3.271 -1.982 1.00 0.00 C +ATOM 196 HD2 HIS C 4 4.983 -2.752 -0.975 1.00 0.00 H +ATOM 197 C HIS C 4 6.664 0.042 -1.399 1.00 0.00 C +ATOM 198 O HIS C 4 7.613 -0.116 -2.134 1.00 0.00 O +ATOM 199 N HIS C 5 6.969 0.260 -0.104 1.00 0.00 N +ATOM 200 H HIS C 5 7.914 0.253 0.094 1.00 0.00 H +ATOM 201 CA HIS C 5 6.042 0.624 1.006 1.00 0.00 C +ATOM 202 HA HIS C 5 6.579 0.348 1.908 1.00 0.00 H +ATOM 203 CB HIS C 5 5.878 2.157 1.059 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.771 2.750 1.371 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.688 2.477 0.029 1.00 0.00 H +ATOM 206 CG HIS C 5 4.783 2.702 1.931 1.00 0.00 C +ATOM 207 ND1 HIS C 5 4.224 3.992 1.859 1.00 0.00 N +ATOM 208 CE1 HIS C 5 3.240 4.080 2.809 1.00 0.00 C +ATOM 209 HE1 HIS C 5 2.594 4.940 2.938 1.00 0.00 H +ATOM 210 NE2 HIS C 5 3.158 2.895 3.442 1.00 0.00 N +ATOM 211 HE2 HIS C 5 2.607 2.763 4.241 1.00 0.00 H +ATOM 212 CD2 HIS C 5 4.121 2.040 2.952 1.00 0.00 C +ATOM 213 HD2 HIS C 5 4.244 1.016 3.358 1.00 0.00 H +ATOM 214 C HIS C 5 4.781 -0.240 1.022 1.00 0.00 C +ATOM 215 O HIS C 5 3.708 0.253 0.690 1.00 0.00 O +ATOM 216 OXT HIS C 5 4.923 -1.452 1.256 1.00 0.00 O TER 217 HIS C 5 ENDMDL MODEL 5 -ATOM 1 N GLY A 1 -6.479 -3.650 -1.086 1.00 0.00 N -ATOM 2 H GLY A 1 -5.476 -3.471 -1.235 1.00 0.00 H -ATOM 3 H2 GLY A 1 -6.559 -4.667 -1.052 1.00 0.00 H -ATOM 4 H3 GLY A 1 -6.799 -3.325 -0.124 1.00 0.00 H -ATOM 5 CA GLY A 1 -7.260 -3.092 -2.196 1.00 0.00 C -ATOM 6 HA2 GLY A 1 -8.338 -3.335 -2.093 1.00 0.00 H -ATOM 7 HA3 GLY A 1 -7.230 -2.030 -2.241 1.00 0.00 H -ATOM 8 C GLY A 1 -6.706 -3.605 -3.485 1.00 0.00 C -ATOM 9 O GLY A 1 -6.303 -4.821 -3.616 1.00 0.00 O -ATOM 10 N GLY A 2 -6.134 -2.615 -4.149 1.00 0.00 N -ATOM 11 H GLY A 2 -6.387 -1.674 -3.965 1.00 0.00 H -ATOM 12 CA GLY A 2 -4.704 -2.831 -4.571 1.00 0.00 C -ATOM 13 HA2 GLY A 2 -4.725 -3.680 -5.280 1.00 0.00 H -ATOM 14 HA3 GLY A 2 -4.314 -1.970 -5.180 1.00 0.00 H -ATOM 15 C GLY A 2 -3.897 -3.062 -3.327 1.00 0.00 C -ATOM 16 O GLY A 2 -4.154 -2.358 -2.305 1.00 0.00 O -ATOM 17 N GLY A 3 -3.153 -4.214 -3.359 1.00 0.00 N -ATOM 18 H GLY A 3 -3.161 -4.645 -4.234 1.00 0.00 H -ATOM 19 CA GLY A 3 -2.231 -4.631 -2.286 1.00 0.00 C -ATOM 20 HA2 GLY A 3 -1.619 -5.421 -2.684 1.00 0.00 H -ATOM 21 HA3 GLY A 3 -1.524 -3.810 -2.090 1.00 0.00 H -ATOM 22 C GLY A 3 -2.815 -5.135 -0.961 1.00 0.00 C -ATOM 23 O GLY A 3 -3.964 -4.826 -0.713 1.00 0.00 O -ATOM 24 N GLY A 4 -1.968 -5.819 -0.201 1.00 0.00 N -ATOM 25 H GLY A 4 -0.989 -6.031 -0.558 1.00 0.00 H -ATOM 26 CA GLY A 4 -2.229 -6.173 1.177 1.00 0.00 C -ATOM 27 HA2 GLY A 4 -3.007 -6.891 1.261 1.00 0.00 H -ATOM 28 HA3 GLY A 4 -1.326 -6.775 1.554 1.00 0.00 H -ATOM 29 C GLY A 4 -2.461 -4.945 2.086 1.00 0.00 C -ATOM 30 O GLY A 4 -2.135 -3.834 1.797 1.00 0.00 O -ATOM 31 N GLY A 5 -3.130 -5.256 3.193 1.00 0.00 N -ATOM 32 H GLY A 5 -3.349 -6.213 3.294 1.00 0.00 H -ATOM 33 CA GLY A 5 -3.466 -4.375 4.300 1.00 0.00 C -ATOM 34 HA2 GLY A 5 -4.251 -3.681 3.994 1.00 0.00 H -ATOM 35 HA3 GLY A 5 -3.813 -4.872 5.216 1.00 0.00 H -ATOM 36 C GLY A 5 -2.339 -3.407 4.749 1.00 0.00 C -ATOM 37 O GLY A 5 -1.195 -3.883 4.992 1.00 0.00 O -ATOM 38 OXT GLY A 5 -2.615 -2.173 4.579 1.00 0.00 O +ATOM 1 N GLY A 1 -2.975 -3.067 -2.814 1.00 0.00 N +ATOM 2 H GLY A 1 -2.831 -2.095 -2.653 1.00 0.00 H +ATOM 3 H2 GLY A 1 -2.232 -3.506 -3.318 1.00 0.00 H +ATOM 4 H3 GLY A 1 -3.025 -3.530 -1.915 1.00 0.00 H +ATOM 5 CA GLY A 1 -4.214 -3.227 -3.490 1.00 0.00 C +ATOM 6 HA2 GLY A 1 -4.330 -2.755 -4.435 1.00 0.00 H +ATOM 7 HA3 GLY A 1 -4.318 -4.285 -3.684 1.00 0.00 H +ATOM 8 C GLY A 1 -5.422 -2.648 -2.658 1.00 0.00 C +ATOM 9 O GLY A 1 -5.870 -3.326 -1.725 1.00 0.00 O +ATOM 10 N GLY A 2 -5.952 -1.488 -2.995 1.00 0.00 N +ATOM 11 H GLY A 2 -5.675 -0.893 -3.831 1.00 0.00 H +ATOM 12 CA GLY A 2 -7.095 -0.995 -2.272 1.00 0.00 C +ATOM 13 HA2 GLY A 2 -8.021 -1.407 -2.487 1.00 0.00 H +ATOM 14 HA3 GLY A 2 -6.768 -1.062 -1.227 1.00 0.00 H +ATOM 15 C GLY A 2 -7.228 0.422 -2.667 1.00 0.00 C +ATOM 16 O GLY A 2 -8.187 0.798 -3.230 1.00 0.00 O +ATOM 17 N GLY A 3 -6.205 1.285 -2.428 1.00 0.00 N +ATOM 18 H GLY A 3 -5.477 0.921 -1.780 1.00 0.00 H +ATOM 19 CA GLY A 3 -5.765 2.279 -3.405 1.00 0.00 C +ATOM 20 HA2 GLY A 3 -6.544 2.709 -4.007 1.00 0.00 H +ATOM 21 HA3 GLY A 3 -5.204 3.170 -2.945 1.00 0.00 H +ATOM 22 C GLY A 3 -4.738 1.603 -4.280 1.00 0.00 C +ATOM 23 O GLY A 3 -4.856 0.427 -4.676 1.00 0.00 O +ATOM 24 N GLY A 4 -3.565 2.297 -4.444 1.00 0.00 N +ATOM 25 H GLY A 4 -3.532 3.253 -4.365 1.00 0.00 H +ATOM 26 CA GLY A 4 -2.369 1.572 -4.670 1.00 0.00 C +ATOM 27 HA2 GLY A 4 -2.631 0.979 -5.496 1.00 0.00 H +ATOM 28 HA3 GLY A 4 -1.458 2.163 -4.727 1.00 0.00 H +ATOM 29 C GLY A 4 -2.138 0.466 -3.617 1.00 0.00 C +ATOM 30 O GLY A 4 -1.968 -0.709 -3.948 1.00 0.00 O +ATOM 31 N GLY A 5 -2.312 0.829 -2.338 1.00 0.00 N +ATOM 32 H GLY A 5 -2.671 1.773 -2.240 1.00 0.00 H +ATOM 33 CA GLY A 5 -2.200 0.074 -1.017 1.00 0.00 C +ATOM 34 HA2 GLY A 5 -1.422 -0.683 -0.994 1.00 0.00 H +ATOM 35 HA3 GLY A 5 -2.021 0.753 -0.217 1.00 0.00 H +ATOM 36 C GLY A 5 -3.498 -0.567 -0.633 1.00 0.00 C +ATOM 37 O GLY A 5 -3.516 -1.801 -0.538 1.00 0.00 O +ATOM 38 OXT GLY A 5 -4.506 0.110 -0.345 1.00 0.00 O TER 39 GLY A 5 -ATOM 40 N HIS B 1 -3.765 -0.161 3.265 1.00 0.00 N -ATOM 41 H HIS B 1 -4.639 0.335 3.370 1.00 0.00 H -ATOM 42 H2 HIS B 1 -2.905 0.313 3.688 1.00 0.00 H -ATOM 43 H3 HIS B 1 -3.821 -1.052 3.758 1.00 0.00 H -ATOM 44 CA HIS B 1 -3.403 -0.490 1.863 1.00 0.00 C -ATOM 45 HA HIS B 1 -2.291 -0.517 1.876 1.00 0.00 H -ATOM 46 CB HIS B 1 -4.095 -1.763 1.472 1.00 0.00 C -ATOM 47 HB2 HIS B 1 -3.631 -2.095 0.500 1.00 0.00 H -ATOM 48 HB3 HIS B 1 -3.807 -2.396 2.209 1.00 0.00 H -ATOM 49 CG HIS B 1 -5.541 -1.770 1.443 1.00 0.00 C -ATOM 50 ND1 HIS B 1 -6.335 -0.836 0.835 1.00 0.00 N -ATOM 51 HD1 HIS B 1 -5.951 -0.019 0.412 1.00 0.00 H -ATOM 52 CE1 HIS B 1 -7.582 -1.233 0.893 1.00 0.00 C -ATOM 53 HE1 HIS B 1 -8.431 -0.731 0.446 1.00 0.00 H -ATOM 54 NE2 HIS B 1 -7.662 -2.462 1.509 1.00 0.00 N -ATOM 55 CD2 HIS B 1 -6.337 -2.773 1.918 1.00 0.00 C -ATOM 56 HD2 HIS B 1 -6.108 -3.704 2.389 1.00 0.00 H -ATOM 57 C HIS B 1 -3.661 0.661 0.818 1.00 0.00 C -ATOM 58 O HIS B 1 -4.574 1.435 1.004 1.00 0.00 O -ATOM 59 N HIS B 2 -2.876 0.751 -0.288 1.00 0.00 N -ATOM 60 H HIS B 2 -2.995 1.585 -0.861 1.00 0.00 H -ATOM 61 CA HIS B 2 -1.902 -0.116 -0.852 1.00 0.00 C -ATOM 62 HA HIS B 2 -2.211 -1.178 -0.774 1.00 0.00 H -ATOM 63 CB HIS B 2 -1.584 0.130 -2.343 1.00 0.00 C -ATOM 64 HB2 HIS B 2 -2.523 0.421 -2.786 1.00 0.00 H -ATOM 65 HB3 HIS B 2 -0.917 0.918 -2.639 1.00 0.00 H -ATOM 66 CG HIS B 2 -1.197 -1.116 -3.082 1.00 0.00 C -ATOM 67 ND1 HIS B 2 -0.073 -1.903 -2.749 1.00 0.00 N -ATOM 68 HD1 HIS B 2 0.628 -1.784 -2.000 1.00 0.00 H -ATOM 69 CE1 HIS B 2 0.132 -2.775 -3.780 1.00 0.00 C -ATOM 70 HE1 HIS B 2 0.946 -3.451 -3.897 1.00 0.00 H -ATOM 71 NE2 HIS B 2 -0.936 -2.728 -4.693 1.00 0.00 N -ATOM 72 CD2 HIS B 2 -1.619 -1.564 -4.320 1.00 0.00 C -ATOM 73 HD2 HIS B 2 -2.417 -1.082 -4.911 1.00 0.00 H -ATOM 74 C HIS B 2 -0.701 -0.029 0.026 1.00 0.00 C -ATOM 75 O HIS B 2 -0.284 -1.055 0.493 1.00 0.00 O -ATOM 76 N HIS B 3 -0.206 1.128 0.412 1.00 0.00 N -ATOM 77 H HIS B 3 0.745 1.133 0.849 1.00 0.00 H -ATOM 78 CA HIS B 3 -0.772 2.508 0.221 1.00 0.00 C -ATOM 79 HA HIS B 3 -1.823 2.674 0.417 1.00 0.00 H -ATOM 80 CB HIS B 3 -0.070 3.457 1.223 1.00 0.00 C -ATOM 81 HB2 HIS B 3 0.508 2.780 1.954 1.00 0.00 H -ATOM 82 HB3 HIS B 3 0.599 4.130 0.682 1.00 0.00 H -ATOM 83 CG HIS B 3 -0.953 4.148 2.143 1.00 0.00 C -ATOM 84 ND1 HIS B 3 -0.912 5.414 2.636 1.00 0.00 N -ATOM 85 HD1 HIS B 3 -0.526 6.226 2.123 1.00 0.00 H -ATOM 86 CE1 HIS B 3 -1.939 5.517 3.470 1.00 0.00 C -ATOM 87 HE1 HIS B 3 -2.275 6.426 3.908 1.00 0.00 H -ATOM 88 NE2 HIS B 3 -2.627 4.389 3.606 1.00 0.00 N -ATOM 89 CD2 HIS B 3 -1.913 3.514 2.799 1.00 0.00 C -ATOM 90 HD2 HIS B 3 -2.159 2.421 2.591 1.00 0.00 H -ATOM 91 C HIS B 3 -0.683 3.025 -1.247 1.00 0.00 C -ATOM 92 O HIS B 3 -1.700 3.283 -1.823 1.00 0.00 O -ATOM 93 N HIS B 4 0.518 3.081 -1.783 1.00 0.00 N -ATOM 94 H HIS B 4 1.302 2.820 -1.207 1.00 0.00 H -ATOM 95 CA HIS B 4 0.839 4.053 -2.875 1.00 0.00 C -ATOM 96 HA HIS B 4 1.890 4.325 -2.737 1.00 0.00 H -ATOM 97 CB HIS B 4 0.845 3.310 -4.263 1.00 0.00 C -ATOM 98 HB2 HIS B 4 -0.175 3.202 -4.530 1.00 0.00 H -ATOM 99 HB3 HIS B 4 1.330 3.857 -5.132 1.00 0.00 H -ATOM 100 CG HIS B 4 1.407 1.906 -4.275 1.00 0.00 C -ATOM 101 ND1 HIS B 4 2.479 1.352 -3.541 1.00 0.00 N -ATOM 102 HD1 HIS B 4 3.018 1.818 -2.860 1.00 0.00 H -ATOM 103 CE1 HIS B 4 2.632 0.074 -3.898 1.00 0.00 C -ATOM 104 HE1 HIS B 4 3.392 -0.605 -3.350 1.00 0.00 H -ATOM 105 NE2 HIS B 4 1.793 -0.272 -4.846 1.00 0.00 N -ATOM 106 CD2 HIS B 4 1.004 0.873 -5.054 1.00 0.00 C -ATOM 107 HD2 HIS B 4 0.190 0.885 -5.776 1.00 0.00 H -ATOM 108 C HIS B 4 0.005 5.378 -2.844 1.00 0.00 C -ATOM 109 O HIS B 4 -0.443 5.925 -3.845 1.00 0.00 O -ATOM 110 N HIS B 5 -0.075 6.034 -1.684 1.00 0.00 N -ATOM 111 H HIS B 5 0.293 5.530 -0.873 1.00 0.00 H -ATOM 112 CA HIS B 5 -1.003 7.161 -1.249 1.00 0.00 C -ATOM 113 HA HIS B 5 -0.964 8.019 -1.933 1.00 0.00 H -ATOM 114 CB HIS B 5 -2.450 6.541 -1.145 1.00 0.00 C -ATOM 115 HB2 HIS B 5 -2.679 6.046 -2.146 1.00 0.00 H -ATOM 116 HB3 HIS B 5 -2.364 5.674 -0.442 1.00 0.00 H -ATOM 117 CG HIS B 5 -3.626 7.319 -0.693 1.00 0.00 C -ATOM 118 ND1 HIS B 5 -3.719 8.043 0.457 1.00 0.00 N -ATOM 119 HD1 HIS B 5 -2.862 8.298 0.957 1.00 0.00 H -ATOM 120 CE1 HIS B 5 -4.857 8.690 0.559 1.00 0.00 C -ATOM 121 HE1 HIS B 5 -5.101 9.484 1.247 1.00 0.00 H -ATOM 122 NE2 HIS B 5 -5.658 8.370 -0.462 1.00 0.00 N -ATOM 123 CD2 HIS B 5 -4.925 7.388 -1.251 1.00 0.00 C -ATOM 124 HD2 HIS B 5 -5.281 6.779 -2.054 1.00 0.00 H -ATOM 125 C HIS B 5 -0.486 7.707 0.081 1.00 0.00 C -ATOM 126 O HIS B 5 -1.084 8.626 0.579 1.00 0.00 O -ATOM 127 OXT HIS B 5 0.295 7.003 0.791 1.00 0.00 O +ATOM 40 N HIS B 1 -5.752 -2.129 0.832 1.00 0.00 N +ATOM 41 H HIS B 1 -5.977 -1.373 0.282 1.00 0.00 H +ATOM 42 H2 HIS B 1 -6.552 -2.688 1.057 1.00 0.00 H +ATOM 43 H3 HIS B 1 -5.196 -2.721 0.207 1.00 0.00 H +ATOM 44 CA HIS B 1 -5.089 -1.740 2.038 1.00 0.00 C +ATOM 45 HA HIS B 1 -4.268 -1.072 1.716 1.00 0.00 H +ATOM 46 CB HIS B 1 -6.028 -1.067 2.988 1.00 0.00 C +ATOM 47 HB2 HIS B 1 -6.561 -1.823 3.477 1.00 0.00 H +ATOM 48 HB3 HIS B 1 -5.458 -0.607 3.812 1.00 0.00 H +ATOM 49 CG HIS B 1 -6.984 -0.102 2.255 1.00 0.00 C +ATOM 50 ND1 HIS B 1 -6.768 1.242 1.862 1.00 0.00 N +ATOM 51 HD1 HIS B 1 -5.889 1.791 2.050 1.00 0.00 H +ATOM 52 CE1 HIS B 1 -7.958 1.715 1.371 1.00 0.00 C +ATOM 53 HE1 HIS B 1 -8.045 2.721 1.158 1.00 0.00 H +ATOM 54 NE2 HIS B 1 -8.891 0.775 1.460 1.00 0.00 N +ATOM 55 CD2 HIS B 1 -8.289 -0.390 1.981 1.00 0.00 C +ATOM 56 HD2 HIS B 1 -8.867 -1.264 2.248 1.00 0.00 H +ATOM 57 C HIS B 1 -4.395 -2.929 2.541 1.00 0.00 C +ATOM 58 O HIS B 1 -5.122 -3.884 2.888 1.00 0.00 O +ATOM 59 N HIS B 2 -3.038 -2.937 2.648 1.00 0.00 N +ATOM 60 H HIS B 2 -2.482 -2.144 2.334 1.00 0.00 H +ATOM 61 CA HIS B 2 -2.328 -3.999 3.396 1.00 0.00 C +ATOM 62 HA HIS B 2 -3.097 -4.612 3.766 1.00 0.00 H +ATOM 63 CB HIS B 2 -1.492 -4.930 2.479 1.00 0.00 C +ATOM 64 HB2 HIS B 2 -0.571 -4.472 2.088 1.00 0.00 H +ATOM 65 HB3 HIS B 2 -1.085 -5.785 3.052 1.00 0.00 H +ATOM 66 CG HIS B 2 -2.309 -5.391 1.283 1.00 0.00 C +ATOM 67 ND1 HIS B 2 -3.422 -6.160 1.244 1.00 0.00 N +ATOM 68 HD1 HIS B 2 -3.964 -6.541 2.028 1.00 0.00 H +ATOM 69 CE1 HIS B 2 -3.911 -6.016 -0.054 1.00 0.00 C +ATOM 70 HE1 HIS B 2 -4.789 -6.526 -0.387 1.00 0.00 H +ATOM 71 NE2 HIS B 2 -3.192 -5.188 -0.796 1.00 0.00 N +ATOM 72 CD2 HIS B 2 -2.241 -4.662 0.084 1.00 0.00 C +ATOM 73 HD2 HIS B 2 -1.578 -3.796 -0.041 1.00 0.00 H +ATOM 74 C HIS B 2 -1.552 -3.283 4.518 1.00 0.00 C +ATOM 75 O HIS B 2 -2.146 -2.583 5.305 1.00 0.00 O +ATOM 76 N HIS B 3 -0.215 -3.240 4.554 1.00 0.00 N +ATOM 77 H HIS B 3 0.276 -3.744 3.864 1.00 0.00 H +ATOM 78 CA HIS B 3 0.560 -2.371 5.489 1.00 0.00 C +ATOM 79 HA HIS B 3 0.141 -1.400 5.504 1.00 0.00 H +ATOM 80 CB HIS B 3 0.438 -2.920 6.873 1.00 0.00 C +ATOM 81 HB2 HIS B 3 -0.246 -3.753 6.927 1.00 0.00 H +ATOM 82 HB3 HIS B 3 1.363 -3.328 7.262 1.00 0.00 H +ATOM 83 CG HIS B 3 -0.116 -1.922 7.863 1.00 0.00 C +ATOM 84 ND1 HIS B 3 -1.381 -1.348 7.834 1.00 0.00 N +ATOM 85 HD1 HIS B 3 -2.032 -1.420 7.037 1.00 0.00 H +ATOM 86 CE1 HIS B 3 -1.448 -0.364 8.770 1.00 0.00 C +ATOM 87 HE1 HIS B 3 -2.300 0.303 8.960 1.00 0.00 H +ATOM 88 NE2 HIS B 3 -0.324 -0.388 9.497 1.00 0.00 N +ATOM 89 CD2 HIS B 3 0.527 -1.351 8.914 1.00 0.00 C +ATOM 90 HD2 HIS B 3 1.500 -1.547 9.214 1.00 0.00 H +ATOM 91 C HIS B 3 2.032 -2.033 5.192 1.00 0.00 C +ATOM 92 O HIS B 3 2.903 -1.918 6.044 1.00 0.00 O +ATOM 93 N HIS B 4 2.430 -1.805 3.977 1.00 0.00 N +ATOM 94 H HIS B 4 3.422 -1.696 3.966 1.00 0.00 H +ATOM 95 CA HIS B 4 1.912 -1.979 2.601 1.00 0.00 C +ATOM 96 HA HIS B 4 2.502 -1.301 2.014 1.00 0.00 H +ATOM 97 CB HIS B 4 2.119 -3.430 2.073 1.00 0.00 C +ATOM 98 HB2 HIS B 4 3.100 -3.854 2.431 1.00 0.00 H +ATOM 99 HB3 HIS B 4 1.368 -4.010 2.555 1.00 0.00 H +ATOM 100 CG HIS B 4 1.935 -3.513 0.567 1.00 0.00 C +ATOM 101 ND1 HIS B 4 2.319 -2.563 -0.332 1.00 0.00 N +ATOM 102 HD1 HIS B 4 2.683 -1.597 -0.093 1.00 0.00 H +ATOM 103 CE1 HIS B 4 1.802 -2.912 -1.504 1.00 0.00 C +ATOM 104 HE1 HIS B 4 1.859 -2.242 -2.353 1.00 0.00 H +ATOM 105 NE2 HIS B 4 1.036 -3.985 -1.453 1.00 0.00 N +ATOM 106 CD2 HIS B 4 1.077 -4.348 -0.112 1.00 0.00 C +ATOM 107 HD2 HIS B 4 0.367 -5.124 0.383 1.00 0.00 H +ATOM 108 C HIS B 4 0.664 -1.255 2.356 1.00 0.00 C +ATOM 109 O HIS B 4 -0.279 -1.778 1.786 1.00 0.00 O +ATOM 110 N HIS B 5 0.481 -0.043 2.933 1.00 0.00 N +ATOM 111 H HIS B 5 1.293 0.209 3.556 1.00 0.00 H +ATOM 112 CA HIS B 5 -0.638 0.877 2.800 1.00 0.00 C +ATOM 113 HA HIS B 5 -0.879 1.016 1.735 1.00 0.00 H +ATOM 114 CB HIS B 5 -1.871 0.519 3.654 1.00 0.00 C +ATOM 115 HB2 HIS B 5 -2.310 -0.379 3.354 1.00 0.00 H +ATOM 116 HB3 HIS B 5 -1.507 0.383 4.692 1.00 0.00 H +ATOM 117 CG HIS B 5 -2.978 1.625 3.609 1.00 0.00 C +ATOM 118 ND1 HIS B 5 -3.079 2.654 4.484 1.00 0.00 N +ATOM 119 HD1 HIS B 5 -2.432 2.879 5.182 1.00 0.00 H +ATOM 120 CE1 HIS B 5 -4.030 3.511 4.078 1.00 0.00 C +ATOM 121 HE1 HIS B 5 -4.308 4.452 4.635 1.00 0.00 H +ATOM 122 NE2 HIS B 5 -4.547 3.013 2.908 1.00 0.00 N +ATOM 123 CD2 HIS B 5 -3.848 1.821 2.614 1.00 0.00 C +ATOM 124 HD2 HIS B 5 -3.995 1.344 1.686 1.00 0.00 H +ATOM 125 C HIS B 5 0.066 2.172 3.138 1.00 0.00 C +ATOM 126 O HIS B 5 0.041 2.517 4.278 1.00 0.00 O +ATOM 127 OXT HIS B 5 0.515 2.842 2.225 1.00 0.00 O TER 128 HIS B 5 -ATOM 129 N HIS C 1 0.579 -1.955 5.329 1.00 0.00 N -ATOM 130 H HIS C 1 -0.036 -1.373 5.899 1.00 0.00 H -ATOM 131 H2 HIS C 1 1.553 -1.956 5.578 1.00 0.00 H -ATOM 132 H3 HIS C 1 0.221 -2.842 5.564 1.00 0.00 H -ATOM 133 CA HIS C 1 0.469 -1.650 3.932 1.00 0.00 C -ATOM 134 HA HIS C 1 -0.581 -1.743 3.704 1.00 0.00 H -ATOM 135 CB HIS C 1 0.916 -0.232 3.623 1.00 0.00 C -ATOM 136 HB2 HIS C 1 1.996 -0.103 3.771 1.00 0.00 H -ATOM 137 HB3 HIS C 1 0.619 -0.044 2.597 1.00 0.00 H -ATOM 138 CG HIS C 1 0.146 0.806 4.388 1.00 0.00 C -ATOM 139 ND1 HIS C 1 -1.235 0.840 4.508 1.00 0.00 N -ATOM 140 CE1 HIS C 1 -1.485 1.886 5.331 1.00 0.00 C -ATOM 141 HE1 HIS C 1 -2.454 2.346 5.450 1.00 0.00 H -ATOM 142 NE2 HIS C 1 -0.359 2.531 5.657 1.00 0.00 N -ATOM 143 HE2 HIS C 1 -0.235 3.365 6.164 1.00 0.00 H -ATOM 144 CD2 HIS C 1 0.664 1.833 5.095 1.00 0.00 C -ATOM 145 HD2 HIS C 1 1.743 2.096 5.176 1.00 0.00 H -ATOM 146 C HIS C 1 1.378 -2.663 3.184 1.00 0.00 C -ATOM 147 O HIS C 1 2.544 -2.845 3.553 1.00 0.00 O -ATOM 148 N HIS C 2 0.905 -3.146 2.036 1.00 0.00 N -ATOM 149 H HIS C 2 -0.088 -2.993 1.820 1.00 0.00 H -ATOM 150 CA HIS C 2 1.760 -3.715 0.950 1.00 0.00 C -ATOM 151 HA HIS C 2 2.588 -4.271 1.248 1.00 0.00 H -ATOM 152 CB HIS C 2 0.992 -4.624 0.087 1.00 0.00 C -ATOM 153 HB2 HIS C 2 0.625 -5.440 0.666 1.00 0.00 H -ATOM 154 HB3 HIS C 2 0.160 -4.164 -0.312 1.00 0.00 H -ATOM 155 CG HIS C 2 1.590 -5.348 -1.031 1.00 0.00 C -ATOM 156 ND1 HIS C 2 0.881 -6.269 -1.896 1.00 0.00 N -ATOM 157 CE1 HIS C 2 1.747 -6.580 -2.854 1.00 0.00 C -ATOM 158 HE1 HIS C 2 1.566 -7.283 -3.653 1.00 0.00 H -ATOM 159 NE2 HIS C 2 2.935 -6.038 -2.599 1.00 0.00 N -ATOM 160 HE2 HIS C 2 3.785 -6.250 -3.106 1.00 0.00 H -ATOM 161 CD2 HIS C 2 2.831 -5.241 -1.511 1.00 0.00 C -ATOM 162 HD2 HIS C 2 3.564 -4.556 -1.088 1.00 0.00 H -ATOM 163 C HIS C 2 2.427 -2.533 0.142 1.00 0.00 C -ATOM 164 O HIS C 2 1.958 -2.185 -0.993 1.00 0.00 O -ATOM 165 N HIS C 3 3.245 -1.714 0.798 1.00 0.00 N -ATOM 166 H HIS C 3 3.523 -1.916 1.746 1.00 0.00 H -ATOM 167 CA HIS C 3 3.757 -0.486 0.198 1.00 0.00 C -ATOM 168 HA HIS C 3 3.996 -0.649 -0.834 1.00 0.00 H -ATOM 169 CB HIS C 3 2.662 0.512 0.302 1.00 0.00 C -ATOM 170 HB2 HIS C 3 1.886 0.364 -0.538 1.00 0.00 H -ATOM 171 HB3 HIS C 3 2.182 0.490 1.303 1.00 0.00 H -ATOM 172 CG HIS C 3 3.182 1.931 0.067 1.00 0.00 C -ATOM 173 ND1 HIS C 3 3.314 2.545 -1.175 1.00 0.00 N -ATOM 174 CE1 HIS C 3 3.570 3.834 -0.915 1.00 0.00 C -ATOM 175 HE1 HIS C 3 3.907 4.538 -1.639 1.00 0.00 H -ATOM 176 NE2 HIS C 3 3.478 4.087 0.407 1.00 0.00 N -ATOM 177 HE2 HIS C 3 3.819 4.948 0.860 1.00 0.00 H -ATOM 178 CD2 HIS C 3 3.389 2.850 1.058 1.00 0.00 C -ATOM 179 HD2 HIS C 3 3.294 2.690 2.166 1.00 0.00 H -ATOM 180 C HIS C 3 4.889 -0.164 1.149 1.00 0.00 C -ATOM 181 O HIS C 3 4.636 0.196 2.307 1.00 0.00 O -ATOM 182 N HIS C 4 6.123 -0.551 0.745 1.00 0.00 N -ATOM 183 H HIS C 4 6.833 -0.232 1.352 1.00 0.00 H -ATOM 184 CA HIS C 4 6.686 -1.388 -0.350 1.00 0.00 C -ATOM 185 HA HIS C 4 7.721 -1.301 -0.115 1.00 0.00 H -ATOM 186 CB HIS C 4 6.374 -2.844 -0.224 1.00 0.00 C -ATOM 187 HB2 HIS C 4 6.631 -3.202 0.770 1.00 0.00 H -ATOM 188 HB3 HIS C 4 5.290 -2.952 -0.418 1.00 0.00 H -ATOM 189 CG HIS C 4 7.049 -3.699 -1.230 1.00 0.00 C -ATOM 190 ND1 HIS C 4 6.666 -4.984 -1.576 1.00 0.00 N -ATOM 191 CE1 HIS C 4 7.529 -5.339 -2.588 1.00 0.00 C -ATOM 192 HE1 HIS C 4 7.626 -6.304 -3.120 1.00 0.00 H -ATOM 193 NE2 HIS C 4 8.506 -4.359 -2.749 1.00 0.00 N -ATOM 194 HE2 HIS C 4 9.284 -4.441 -3.359 1.00 0.00 H -ATOM 195 CD2 HIS C 4 8.195 -3.322 -1.856 1.00 0.00 C -ATOM 196 HD2 HIS C 4 8.842 -2.555 -1.556 1.00 0.00 H -ATOM 197 C HIS C 4 6.458 -0.735 -1.661 1.00 0.00 C -ATOM 198 O HIS C 4 5.549 -1.185 -2.351 1.00 0.00 O -ATOM 199 N HIS C 5 7.203 0.289 -2.136 1.00 0.00 N -ATOM 200 H HIS C 5 7.046 0.481 -3.112 1.00 0.00 H -ATOM 201 CA HIS C 5 7.894 1.387 -1.395 1.00 0.00 C -ATOM 202 HA HIS C 5 8.662 1.896 -2.009 1.00 0.00 H -ATOM 203 CB HIS C 5 6.797 2.428 -1.228 1.00 0.00 C -ATOM 204 HB2 HIS C 5 6.159 2.533 -2.080 1.00 0.00 H -ATOM 205 HB3 HIS C 5 6.163 2.098 -0.461 1.00 0.00 H -ATOM 206 CG HIS C 5 7.251 3.778 -0.807 1.00 0.00 C -ATOM 207 ND1 HIS C 5 6.948 4.907 -1.518 1.00 0.00 N -ATOM 208 CE1 HIS C 5 7.401 6.000 -0.891 1.00 0.00 C -ATOM 209 HE1 HIS C 5 7.266 7.023 -1.214 1.00 0.00 H -ATOM 210 NE2 HIS C 5 8.091 5.532 0.197 1.00 0.00 N -ATOM 211 HE2 HIS C 5 8.525 6.107 0.928 1.00 0.00 H -ATOM 212 CD2 HIS C 5 7.901 4.160 0.306 1.00 0.00 C -ATOM 213 HD2 HIS C 5 8.220 3.576 1.127 1.00 0.00 H -ATOM 214 C HIS C 5 8.682 0.937 -0.167 1.00 0.00 C -ATOM 215 O HIS C 5 8.324 1.221 0.992 1.00 0.00 O -ATOM 216 OXT HIS C 5 9.649 0.238 -0.448 1.00 0.00 O +ATOM 129 N HIS C 1 2.159 2.493 0.076 1.00 0.00 N +ATOM 130 H HIS C 1 1.894 3.022 0.884 1.00 0.00 H +ATOM 131 H2 HIS C 1 2.844 2.957 -0.439 1.00 0.00 H +ATOM 132 H3 HIS C 1 2.449 1.614 0.446 1.00 0.00 H +ATOM 133 CA HIS C 1 0.893 2.380 -0.644 1.00 0.00 C +ATOM 134 HA HIS C 1 0.140 1.988 0.038 1.00 0.00 H +ATOM 135 CB HIS C 1 0.379 3.737 -1.056 1.00 0.00 C +ATOM 136 HB2 HIS C 1 0.903 4.529 -0.580 1.00 0.00 H +ATOM 137 HB3 HIS C 1 0.449 3.879 -2.133 1.00 0.00 H +ATOM 138 CG HIS C 1 -1.077 3.945 -0.733 1.00 0.00 C +ATOM 139 ND1 HIS C 1 -2.197 3.529 -1.449 1.00 0.00 N +ATOM 140 CE1 HIS C 1 -3.222 3.484 -0.610 1.00 0.00 C +ATOM 141 HE1 HIS C 1 -4.193 3.165 -0.859 1.00 0.00 H +ATOM 142 NE2 HIS C 1 -2.829 3.959 0.564 1.00 0.00 N +ATOM 143 HE2 HIS C 1 -3.425 4.057 1.372 1.00 0.00 H +ATOM 144 CD2 HIS C 1 -1.503 4.231 0.542 1.00 0.00 C +ATOM 145 HD2 HIS C 1 -0.921 4.442 1.421 1.00 0.00 H +ATOM 146 C HIS C 1 1.041 1.364 -1.762 1.00 0.00 C +ATOM 147 O HIS C 1 1.427 0.260 -1.484 1.00 0.00 O +ATOM 148 N HIS C 2 0.972 1.736 -3.060 1.00 0.00 N +ATOM 149 H HIS C 2 0.670 2.667 -3.268 1.00 0.00 H +ATOM 150 CA HIS C 2 1.789 1.149 -4.161 1.00 0.00 C +ATOM 151 HA HIS C 2 2.704 0.673 -3.684 1.00 0.00 H +ATOM 152 CB HIS C 2 1.035 0.010 -4.869 1.00 0.00 C +ATOM 153 HB2 HIS C 2 0.622 -0.565 -4.062 1.00 0.00 H +ATOM 154 HB3 HIS C 2 0.167 0.384 -5.395 1.00 0.00 H +ATOM 155 CG HIS C 2 1.899 -0.841 -5.800 1.00 0.00 C +ATOM 156 ND1 HIS C 2 2.725 -0.381 -6.803 1.00 0.00 N +ATOM 157 CE1 HIS C 2 3.629 -1.364 -7.054 1.00 0.00 C +ATOM 158 HE1 HIS C 2 4.590 -1.116 -7.571 1.00 0.00 H +ATOM 159 NE2 HIS C 2 3.268 -2.454 -6.377 1.00 0.00 N +ATOM 160 HE2 HIS C 2 3.827 -3.311 -6.186 1.00 0.00 H +ATOM 161 CD2 HIS C 2 2.294 -2.145 -5.474 1.00 0.00 C +ATOM 162 HD2 HIS C 2 1.957 -2.820 -4.655 1.00 0.00 H +ATOM 163 C HIS C 2 2.388 2.199 -5.126 1.00 0.00 C +ATOM 164 O HIS C 2 1.642 2.710 -5.946 1.00 0.00 O +ATOM 165 N HIS C 3 3.698 2.653 -5.064 1.00 0.00 N +ATOM 166 H HIS C 3 3.852 3.356 -5.716 1.00 0.00 H +ATOM 167 CA HIS C 3 4.791 2.296 -4.199 1.00 0.00 C +ATOM 168 HA HIS C 3 5.208 1.312 -4.499 1.00 0.00 H +ATOM 169 CB HIS C 3 5.867 3.438 -4.412 1.00 0.00 C +ATOM 170 HB2 HIS C 3 6.402 3.303 -5.356 1.00 0.00 H +ATOM 171 HB3 HIS C 3 5.355 4.429 -4.323 1.00 0.00 H +ATOM 172 CG HIS C 3 6.945 3.403 -3.342 1.00 0.00 C +ATOM 173 ND1 HIS C 3 8.185 2.717 -3.524 1.00 0.00 N +ATOM 174 CE1 HIS C 3 8.770 2.844 -2.342 1.00 0.00 C +ATOM 175 HE1 HIS C 3 9.636 2.284 -1.978 1.00 0.00 H +ATOM 176 NE2 HIS C 3 8.104 3.583 -1.427 1.00 0.00 N +ATOM 177 HE2 HIS C 3 8.302 3.732 -0.450 1.00 0.00 H +ATOM 178 CD2 HIS C 3 6.968 4.018 -2.084 1.00 0.00 C +ATOM 179 HD2 HIS C 3 6.202 4.646 -1.591 1.00 0.00 H +ATOM 180 C HIS C 3 4.323 2.119 -2.707 1.00 0.00 C +ATOM 181 O HIS C 3 3.604 3.058 -2.286 1.00 0.00 O +ATOM 182 N HIS C 4 4.396 0.983 -1.989 1.00 0.00 N +ATOM 183 H HIS C 4 4.090 1.101 -1.016 1.00 0.00 H +ATOM 184 CA HIS C 4 5.213 -0.276 -1.986 1.00 0.00 C +ATOM 185 HA HIS C 4 4.742 -0.853 -1.250 1.00 0.00 H +ATOM 186 CB HIS C 4 5.153 -1.135 -3.267 1.00 0.00 C +ATOM 187 HB2 HIS C 4 4.253 -0.872 -3.767 1.00 0.00 H +ATOM 188 HB3 HIS C 4 5.982 -0.879 -3.996 1.00 0.00 H +ATOM 189 CG HIS C 4 5.170 -2.643 -3.143 1.00 0.00 C +ATOM 190 ND1 HIS C 4 5.039 -3.510 -4.213 1.00 0.00 N +ATOM 191 CE1 HIS C 4 5.061 -4.754 -3.699 1.00 0.00 C +ATOM 192 HE1 HIS C 4 4.809 -5.652 -4.186 1.00 0.00 H +ATOM 193 NE2 HIS C 4 5.199 -4.623 -2.328 1.00 0.00 N +ATOM 194 HE2 HIS C 4 5.050 -5.413 -1.706 1.00 0.00 H +ATOM 195 CD2 HIS C 4 5.279 -3.302 -1.977 1.00 0.00 C +ATOM 196 HD2 HIS C 4 5.434 -2.975 -0.954 1.00 0.00 H +ATOM 197 C HIS C 4 6.568 -0.242 -1.334 1.00 0.00 C +ATOM 198 O HIS C 4 7.552 -0.567 -1.981 1.00 0.00 O +ATOM 199 N HIS C 5 6.792 0.250 -0.107 1.00 0.00 N +ATOM 200 H HIS C 5 7.764 0.426 -0.025 1.00 0.00 H +ATOM 201 CA HIS C 5 5.935 0.670 1.111 1.00 0.00 C +ATOM 202 HA HIS C 5 6.443 0.463 2.058 1.00 0.00 H +ATOM 203 CB HIS C 5 5.746 2.255 1.184 1.00 0.00 C +ATOM 204 HB2 HIS C 5 6.670 2.750 1.444 1.00 0.00 H +ATOM 205 HB3 HIS C 5 5.527 2.545 0.141 1.00 0.00 H +ATOM 206 CG HIS C 5 4.679 2.892 2.027 1.00 0.00 C +ATOM 207 ND1 HIS C 5 4.143 4.145 1.848 1.00 0.00 N +ATOM 208 CE1 HIS C 5 3.203 4.318 2.772 1.00 0.00 C +ATOM 209 HE1 HIS C 5 2.810 5.303 3.021 1.00 0.00 H +ATOM 210 NE2 HIS C 5 3.028 3.222 3.490 1.00 0.00 N +ATOM 211 HE2 HIS C 5 2.346 3.025 4.241 1.00 0.00 H +ATOM 212 CD2 HIS C 5 3.920 2.255 3.006 1.00 0.00 C +ATOM 213 HD2 HIS C 5 4.033 1.233 3.369 1.00 0.00 H +ATOM 214 C HIS C 5 4.612 -0.181 1.201 1.00 0.00 C +ATOM 215 O HIS C 5 3.624 0.248 0.601 1.00 0.00 O +ATOM 216 OXT HIS C 5 4.802 -1.302 1.624 1.00 0.00 O TER 217 HIS C 5 ENDMDL END diff --git a/amber/test/cases/protein.04/test.json b/amber/test/cases/protein.04/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.04/test.json +++ b/amber/test/cases/protein.04/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.04/test.pdb b/amber/test/cases/protein.04/test.pdb index ec3ddba9..b4a0c565 100644 --- a/amber/test/cases/protein.04/test.pdb +++ b/amber/test/cases/protein.04/test.pdb @@ -1,1472 +1,1472 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N HIS A 1 -2.553 1.499 1.186 1.00 0.00 N -ATOM 2 H HIS A 1 -2.315 1.663 0.206 1.00 0.00 H -ATOM 3 H2 HIS A 1 -2.053 0.764 1.600 1.00 0.00 H -ATOM 4 H3 HIS A 1 -2.141 2.314 1.520 1.00 0.00 H -ATOM 5 CA HIS A 1 -3.954 1.488 1.403 1.00 0.00 C -ATOM 6 HA HIS A 1 -4.336 2.358 1.096 1.00 0.00 H -ATOM 7 CB HIS A 1 -4.468 1.491 2.904 1.00 0.00 C -ATOM 8 HB2 HIS A 1 -4.806 0.304 3.241 1.00 0.00 H -ATOM 9 HB3 HIS A 1 -3.703 1.955 3.431 1.00 0.00 H -ATOM 10 CG HIS A 1 -5.647 2.412 3.121 1.00 0.00 C -ATOM 11 ND1 HIS A 1 -6.568 2.886 2.230 1.00 0.00 N -ATOM 12 HD1 HIS A 1 -6.530 2.643 1.179 1.00 0.00 H -ATOM 13 CE1 HIS A 1 -7.420 3.672 2.875 1.00 0.00 C -ATOM 14 HE1 HIS A 1 -8.233 4.226 2.572 1.00 0.00 H -ATOM 15 NE2 HIS A 1 -6.926 3.874 4.147 1.00 0.00 N -ATOM 16 HE2 HIS A 1 -7.323 4.442 4.897 1.00 0.00 H -ATOM 17 CD2 HIS A 1 -5.845 3.074 4.301 1.00 0.00 C -ATOM 18 HD2 HIS A 1 -5.224 3.094 5.212 1.00 0.00 H -ATOM 19 C HIS A 1 -4.818 0.528 0.559 1.00 0.00 C -ATOM 20 O HIS A 1 -5.671 0.967 -0.004 1.00 0.00 O -ATOM 21 N HIS A 2 -4.686 -0.846 0.693 1.00 0.00 N -ATOM 22 H HIS A 2 -3.712 -1.112 1.177 1.00 0.00 H -ATOM 23 CA HIS A 2 -5.237 -1.831 -0.157 1.00 0.00 C -ATOM 24 HA HIS A 2 -4.672 -2.692 0.215 1.00 0.00 H -ATOM 25 CB HIS A 2 -6.788 -1.996 0.051 1.00 0.00 C -ATOM 26 HB2 HIS A 2 -6.907 -1.725 1.091 1.00 0.00 H -ATOM 27 HB3 HIS A 2 -7.438 -1.438 -0.565 1.00 0.00 H -ATOM 28 CG HIS A 2 -7.162 -3.371 0.022 1.00 0.00 C -ATOM 29 ND1 HIS A 2 -8.546 -3.940 -0.009 1.00 0.00 N -ATOM 30 HD1 HIS A 2 -9.425 -3.529 -0.142 1.00 0.00 H -ATOM 31 CE1 HIS A 2 -8.615 -5.247 -0.181 1.00 0.00 C -ATOM 32 HE1 HIS A 2 -9.614 -5.692 -0.220 1.00 0.00 H -ATOM 33 NE2 HIS A 2 -7.332 -5.616 -0.577 1.00 0.00 N -ATOM 34 HE2 HIS A 2 -7.015 -6.513 -0.966 1.00 0.00 H -ATOM 35 CD2 HIS A 2 -6.477 -4.559 -0.337 1.00 0.00 C -ATOM 36 HD2 HIS A 2 -5.495 -4.480 -0.566 1.00 0.00 H -ATOM 37 C HIS A 2 -4.874 -1.841 -1.686 1.00 0.00 C -ATOM 38 O HIS A 2 -4.491 -2.870 -2.165 1.00 0.00 O -ATOM 39 N HIS A 3 -4.746 -0.661 -2.265 1.00 0.00 N -ATOM 40 H HIS A 3 -5.187 0.069 -1.691 1.00 0.00 H -ATOM 41 CA HIS A 3 -3.547 -0.335 -3.090 1.00 0.00 C -ATOM 42 HA HIS A 3 -3.504 -1.112 -3.813 1.00 0.00 H -ATOM 43 CB HIS A 3 -3.909 1.078 -3.723 1.00 0.00 C -ATOM 44 HB2 HIS A 3 -4.717 1.574 -3.365 1.00 0.00 H -ATOM 45 HB3 HIS A 3 -3.123 1.694 -3.241 1.00 0.00 H -ATOM 46 CG HIS A 3 -3.982 1.058 -5.247 1.00 0.00 C -ATOM 47 ND1 HIS A 3 -3.041 1.394 -6.058 1.00 0.00 N -ATOM 48 HD1 HIS A 3 -2.065 1.549 -5.924 1.00 0.00 H -ATOM 49 CE1 HIS A 3 -3.532 1.497 -7.336 1.00 0.00 C -ATOM 50 HE1 HIS A 3 -2.879 1.641 -8.223 1.00 0.00 H -ATOM 51 NE2 HIS A 3 -4.849 1.240 -7.202 1.00 0.00 N -ATOM 52 HE2 HIS A 3 -5.283 1.205 -8.283 1.00 0.00 H -ATOM 53 CD2 HIS A 3 -5.190 1.100 -5.867 1.00 0.00 C -ATOM 54 HD2 HIS A 3 -6.189 1.010 -5.424 1.00 0.00 H -ATOM 55 C HIS A 3 -2.319 -0.544 -2.144 1.00 0.00 C -ATOM 56 O HIS A 3 -2.457 -0.244 -0.996 1.00 0.00 O -ATOM 57 N HIS A 4 -1.122 -1.082 -2.368 1.00 0.00 N -ATOM 58 H HIS A 4 -0.489 -1.099 -1.735 1.00 0.00 H -ATOM 59 CA HIS A 4 -0.428 -1.289 -3.643 1.00 0.00 C -ATOM 60 HA HIS A 4 0.625 -1.641 -3.394 1.00 0.00 H -ATOM 61 CB HIS A 4 -0.966 -2.388 -4.492 1.00 0.00 C -ATOM 62 HB2 HIS A 4 -1.194 -3.119 -3.652 1.00 0.00 H -ATOM 63 HB3 HIS A 4 -1.946 -1.888 -4.916 1.00 0.00 H -ATOM 64 CG HIS A 4 0.069 -2.935 -5.503 1.00 0.00 C -ATOM 65 ND1 HIS A 4 0.267 -2.450 -6.784 1.00 0.00 N -ATOM 66 HD1 HIS A 4 -0.136 -1.598 -7.295 1.00 0.00 H -ATOM 67 CE1 HIS A 4 1.568 -2.801 -7.136 1.00 0.00 C -ATOM 68 HE1 HIS A 4 2.230 -2.326 -7.950 1.00 0.00 H -ATOM 69 NE2 HIS A 4 2.050 -3.516 -6.183 1.00 0.00 N -ATOM 70 HE2 HIS A 4 3.048 -3.237 -5.924 1.00 0.00 H -ATOM 71 CD2 HIS A 4 1.019 -3.703 -5.235 1.00 0.00 C -ATOM 72 HD2 HIS A 4 1.534 -3.935 -4.246 1.00 0.00 H -ATOM 73 C HIS A 4 -0.153 0.095 -4.383 1.00 0.00 C -ATOM 74 O HIS A 4 -0.936 1.054 -4.225 1.00 0.00 O -ATOM 75 N HIS A 5 0.905 0.111 -5.119 1.00 0.00 N -ATOM 76 H HIS A 5 1.570 -0.593 -4.799 1.00 0.00 H -ATOM 77 CA HIS A 5 1.105 1.350 -6.064 1.00 0.00 C -ATOM 78 HA HIS A 5 1.282 2.205 -5.492 1.00 0.00 H -ATOM 79 CB HIS A 5 2.396 1.059 -6.914 1.00 0.00 C -ATOM 80 HB2 HIS A 5 3.142 0.568 -6.321 1.00 0.00 H -ATOM 81 HB3 HIS A 5 1.977 0.364 -7.697 1.00 0.00 H -ATOM 82 CG HIS A 5 2.775 2.231 -7.821 1.00 0.00 C -ATOM 83 ND1 HIS A 5 1.962 3.384 -8.244 1.00 0.00 N -ATOM 84 HD1 HIS A 5 0.923 3.379 -7.992 1.00 0.00 H -ATOM 85 CE1 HIS A 5 2.684 4.038 -9.047 1.00 0.00 C -ATOM 86 HE1 HIS A 5 2.503 4.892 -9.502 1.00 0.00 H -ATOM 87 NE2 HIS A 5 3.948 3.697 -8.985 1.00 0.00 N -ATOM 88 HE2 HIS A 5 4.671 3.972 -9.447 1.00 0.00 H -ATOM 89 CD2 HIS A 5 4.113 2.576 -8.274 1.00 0.00 C -ATOM 90 HD2 HIS A 5 5.008 1.943 -8.068 1.00 0.00 H -ATOM 91 C HIS A 5 -0.086 1.381 -6.958 1.00 0.00 C -ATOM 92 O HIS A 5 -0.625 2.523 -7.233 1.00 0.00 O -ATOM 93 OXT HIS A 5 -0.675 0.322 -7.320 1.00 0.00 O +ATOM 1 N HIS A 1 -6.243 -4.656 4.196 1.00 0.00 N +ATOM 2 H HIS A 1 -5.375 -4.336 4.629 1.00 0.00 H +ATOM 3 H2 HIS A 1 -5.958 -5.496 3.722 1.00 0.00 H +ATOM 4 H3 HIS A 1 -6.868 -4.891 4.952 1.00 0.00 H +ATOM 5 CA HIS A 1 -6.771 -3.516 3.429 1.00 0.00 C +ATOM 6 HA HIS A 1 -7.683 -3.829 3.021 1.00 0.00 H +ATOM 7 CB HIS A 1 -7.072 -2.163 4.222 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -6.133 -1.648 4.478 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -7.644 -1.522 3.464 1.00 0.00 H +ATOM 10 CG HIS A 1 -7.893 -2.315 5.481 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -9.264 -2.122 5.597 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -9.962 -1.978 4.830 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -9.515 -2.188 6.928 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -10.448 -1.944 7.410 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -8.362 -2.420 7.614 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -8.317 -2.446 8.639 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -7.338 -2.499 6.723 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.264 -2.572 6.987 1.00 0.00 H +ATOM 19 C HIS A 1 -5.883 -3.075 2.266 1.00 0.00 C +ATOM 20 O HIS A 1 -4.684 -3.279 2.342 1.00 0.00 O +ATOM 21 N HIS A 2 -6.423 -2.396 1.214 1.00 0.00 N +ATOM 22 H HIS A 2 -7.433 -2.320 1.202 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.565 -1.423 0.382 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.523 -1.513 0.636 1.00 0.00 H +ATOM 25 CB HIS A 2 -5.743 -1.686 -1.131 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.749 -1.537 -1.465 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -5.174 -0.955 -1.678 1.00 0.00 H +ATOM 28 CG HIS A 2 -5.291 -3.059 -1.577 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -4.146 -3.701 -1.124 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -3.429 -3.244 -0.532 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -3.940 -4.771 -1.849 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -3.090 -5.433 -1.725 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -4.935 -4.851 -2.775 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -5.013 -5.570 -3.550 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -5.796 -3.780 -2.619 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.579 -3.469 -3.343 1.00 0.00 H +ATOM 37 C HIS A 2 -5.860 0.058 0.834 1.00 0.00 C +ATOM 38 O HIS A 2 -6.429 0.185 1.944 1.00 0.00 O +ATOM 39 N HIS A 3 -5.316 1.086 0.155 1.00 0.00 N +ATOM 40 H HIS A 3 -4.987 1.039 -0.819 1.00 0.00 H +ATOM 41 CA HIS A 3 -4.993 2.390 0.757 1.00 0.00 C +ATOM 42 HA HIS A 3 -5.743 2.771 1.396 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.705 2.048 1.537 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -3.862 1.242 2.223 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -2.954 1.686 0.771 1.00 0.00 H +ATOM 46 CG HIS A 3 -2.947 3.151 2.346 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.457 3.772 3.437 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -4.447 4.094 3.511 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -2.378 4.395 4.007 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -2.426 5.081 4.858 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -1.249 4.088 3.400 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -0.311 4.390 3.616 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -1.591 3.323 2.340 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -0.872 2.880 1.629 1.00 0.00 H +ATOM 55 C HIS A 3 -4.698 3.455 -0.388 1.00 0.00 C +ATOM 56 O HIS A 3 -4.468 3.006 -1.516 1.00 0.00 O +ATOM 57 N HIS A 4 -4.549 4.696 -0.031 1.00 0.00 N +ATOM 58 H HIS A 4 -4.886 4.870 0.924 1.00 0.00 H +ATOM 59 CA HIS A 4 -3.598 5.694 -0.546 1.00 0.00 C +ATOM 60 HA HIS A 4 -2.988 5.222 -1.266 1.00 0.00 H +ATOM 61 CB HIS A 4 -4.306 6.919 -1.077 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -5.027 6.604 -1.825 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -4.833 7.376 -0.261 1.00 0.00 H +ATOM 64 CG HIS A 4 -3.378 7.975 -1.581 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -2.563 8.850 -0.898 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -2.341 8.864 0.128 1.00 0.00 H +ATOM 67 CE1 HIS A 4 -1.843 9.521 -1.835 1.00 0.00 C +ATOM 68 HE1 HIS A 4 -0.980 10.142 -1.558 1.00 0.00 H +ATOM 69 NE2 HIS A 4 -2.290 9.207 -3.036 1.00 0.00 N +ATOM 70 HE2 HIS A 4 -1.951 9.572 -3.889 1.00 0.00 H +ATOM 71 CD2 HIS A 4 -3.300 8.310 -2.911 1.00 0.00 C +ATOM 72 HD2 HIS A 4 -3.827 7.868 -3.721 1.00 0.00 H +ATOM 73 C HIS A 4 -2.676 5.988 0.613 1.00 0.00 C +ATOM 74 O HIS A 4 -3.198 6.202 1.714 1.00 0.00 O +ATOM 75 N HIS A 5 -1.335 6.035 0.470 1.00 0.00 N +ATOM 76 H HIS A 5 -0.920 5.907 -0.427 1.00 0.00 H +ATOM 77 CA HIS A 5 -0.474 6.693 1.439 1.00 0.00 C +ATOM 78 HA HIS A 5 -0.823 6.393 2.436 1.00 0.00 H +ATOM 79 CB HIS A 5 0.960 6.175 1.176 1.00 0.00 C +ATOM 80 HB2 HIS A 5 0.942 5.106 1.177 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.197 6.555 0.162 1.00 0.00 H +ATOM 82 CG HIS A 5 2.010 6.678 2.115 1.00 0.00 C +ATOM 83 ND1 HIS A 5 2.355 6.180 3.358 1.00 0.00 N +ATOM 84 HD1 HIS A 5 2.027 5.256 3.690 1.00 0.00 H +ATOM 85 CE1 HIS A 5 3.271 6.931 3.971 1.00 0.00 C +ATOM 86 HE1 HIS A 5 3.685 6.778 4.998 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.480 8.000 3.131 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.189 8.709 3.351 1.00 0.00 H +ATOM 89 CD2 HIS A 5 2.697 7.811 1.966 1.00 0.00 C +ATOM 90 HD2 HIS A 5 2.559 8.534 1.127 1.00 0.00 H +ATOM 91 C HIS A 5 -0.560 8.199 1.265 1.00 0.00 C +ATOM 92 O HIS A 5 0.148 8.747 0.424 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.613 8.728 1.625 1.00 0.00 O TER 94 HIS A 5 -ATOM 95 N ILE B 1 3.054 -3.992 4.728 1.00 0.00 N -ATOM 96 H ILE B 1 3.367 -3.037 4.385 1.00 0.00 H -ATOM 97 H2 ILE B 1 3.613 -4.385 5.520 1.00 0.00 H -ATOM 98 H3 ILE B 1 2.256 -3.642 5.275 1.00 0.00 H -ATOM 99 CA ILE B 1 2.629 -4.983 3.606 1.00 0.00 C -ATOM 100 HA ILE B 1 3.657 -5.070 3.097 1.00 0.00 H -ATOM 101 CB ILE B 1 2.229 -6.352 4.113 1.00 0.00 C -ATOM 102 HB ILE B 1 2.998 -6.695 4.849 1.00 0.00 H -ATOM 103 CG2 ILE B 1 0.819 -6.253 4.878 1.00 0.00 C -ATOM 104 HG21 ILE B 1 0.089 -6.306 4.068 1.00 0.00 H -ATOM 105 HG22 ILE B 1 0.617 -7.085 5.562 1.00 0.00 H -ATOM 106 HG23 ILE B 1 0.729 -5.295 5.324 1.00 0.00 H -ATOM 107 CG1 ILE B 1 2.245 -7.354 3.031 1.00 0.00 C -ATOM 108 HG12 ILE B 1 1.341 -7.468 2.448 1.00 0.00 H -ATOM 109 HG13 ILE B 1 2.123 -8.332 3.643 1.00 0.00 H -ATOM 110 CD1 ILE B 1 3.364 -7.364 2.083 1.00 0.00 C -ATOM 111 HD11 ILE B 1 4.360 -7.246 2.511 1.00 0.00 H -ATOM 112 HD12 ILE B 1 3.442 -8.267 1.583 1.00 0.00 H -ATOM 113 HD13 ILE B 1 3.446 -6.666 1.273 1.00 0.00 H -ATOM 114 C ILE B 1 1.674 -4.267 2.672 1.00 0.00 C -ATOM 115 O ILE B 1 1.811 -3.081 2.456 1.00 0.00 O -ATOM 116 N ILE B 2 0.613 -4.907 2.015 1.00 0.00 N -ATOM 117 H ILE B 2 0.903 -5.968 1.786 1.00 0.00 H -ATOM 118 CA ILE B 2 -0.536 -4.237 1.209 1.00 0.00 C -ATOM 119 HA ILE B 2 0.044 -3.490 0.597 1.00 0.00 H -ATOM 120 CB ILE B 2 -1.313 -5.350 0.453 1.00 0.00 C -ATOM 121 HB ILE B 2 -0.534 -6.040 0.081 1.00 0.00 H -ATOM 122 CG2 ILE B 2 -2.019 -6.186 1.438 1.00 0.00 C -ATOM 123 HG21 ILE B 2 -2.405 -5.654 2.309 1.00 0.00 H -ATOM 124 HG22 ILE B 2 -2.910 -6.695 0.988 1.00 0.00 H -ATOM 125 HG23 ILE B 2 -1.586 -7.077 1.672 1.00 0.00 H -ATOM 126 CG1 ILE B 2 -2.302 -4.735 -0.402 1.00 0.00 C -ATOM 127 HG12 ILE B 2 -3.284 -4.522 0.152 1.00 0.00 H -ATOM 128 HG13 ILE B 2 -2.028 -3.775 -0.800 1.00 0.00 H -ATOM 129 CD1 ILE B 2 -2.715 -5.624 -1.796 1.00 0.00 C -ATOM 130 HD11 ILE B 2 -3.181 -6.511 -1.509 1.00 0.00 H -ATOM 131 HD12 ILE B 2 -3.113 -4.780 -2.371 1.00 0.00 H -ATOM 132 HD13 ILE B 2 -1.734 -5.893 -2.096 1.00 0.00 H -ATOM 133 C ILE B 2 -1.343 -3.240 1.872 1.00 0.00 C -ATOM 134 O ILE B 2 -2.253 -2.515 1.348 1.00 0.00 O -ATOM 135 N ILE B 3 -1.208 -3.128 3.302 1.00 0.00 N -ATOM 136 H ILE B 3 -0.340 -3.686 3.680 1.00 0.00 H -ATOM 137 CA ILE B 3 -1.602 -2.107 4.194 1.00 0.00 C -ATOM 138 HA ILE B 3 -1.643 -1.091 3.841 1.00 0.00 H -ATOM 139 CB ILE B 3 -2.905 -2.764 5.046 1.00 0.00 C -ATOM 140 HB ILE B 3 -2.593 -3.825 5.294 1.00 0.00 H -ATOM 141 CG2 ILE B 3 -3.035 -2.096 6.410 1.00 0.00 C -ATOM 142 HG21 ILE B 3 -2.845 -1.045 6.515 1.00 0.00 H -ATOM 143 HG22 ILE B 3 -3.970 -2.461 6.827 1.00 0.00 H -ATOM 144 HG23 ILE B 3 -2.240 -2.520 7.058 1.00 0.00 H -ATOM 145 CG1 ILE B 3 -4.252 -2.463 4.224 1.00 0.00 C -ATOM 146 HG12 ILE B 3 -5.041 -2.253 4.969 1.00 0.00 H -ATOM 147 HG13 ILE B 3 -4.093 -1.637 3.578 1.00 0.00 H -ATOM 148 CD1 ILE B 3 -4.673 -3.689 3.471 1.00 0.00 C -ATOM 149 HD11 ILE B 3 -5.606 -3.460 2.732 1.00 0.00 H -ATOM 150 HD12 ILE B 3 -3.898 -4.215 3.025 1.00 0.00 H -ATOM 151 HD13 ILE B 3 -5.226 -4.411 3.935 1.00 0.00 H -ATOM 152 C ILE B 3 -0.367 -1.787 5.218 1.00 0.00 C -ATOM 153 O ILE B 3 0.431 -2.691 5.487 1.00 0.00 O -ATOM 154 N ILE B 4 -0.162 -0.726 5.925 1.00 0.00 N -ATOM 155 H ILE B 4 0.301 -0.709 6.656 1.00 0.00 H -ATOM 156 CA ILE B 4 0.293 0.618 5.328 1.00 0.00 C -ATOM 157 HA ILE B 4 0.772 1.363 6.104 1.00 0.00 H -ATOM 158 CB ILE B 4 1.546 0.426 4.451 1.00 0.00 C -ATOM 159 HB ILE B 4 1.331 -0.234 3.621 1.00 0.00 H -ATOM 160 CG2 ILE B 4 2.120 1.767 3.749 1.00 0.00 C -ATOM 161 HG21 ILE B 4 2.712 2.474 4.418 1.00 0.00 H -ATOM 162 HG22 ILE B 4 2.825 1.390 3.045 1.00 0.00 H -ATOM 163 HG23 ILE B 4 1.303 2.440 3.455 1.00 0.00 H -ATOM 164 CG1 ILE B 4 2.692 -0.248 5.224 1.00 0.00 C -ATOM 165 HG12 ILE B 4 3.056 0.467 5.921 1.00 0.00 H -ATOM 166 HG13 ILE B 4 2.303 -1.158 5.803 1.00 0.00 H -ATOM 167 CD1 ILE B 4 3.873 -0.630 4.323 1.00 0.00 C -ATOM 168 HD11 ILE B 4 4.573 0.224 4.346 1.00 0.00 H -ATOM 169 HD12 ILE B 4 4.406 -1.520 4.631 1.00 0.00 H -ATOM 170 HD13 ILE B 4 3.470 -0.939 3.311 1.00 0.00 H -ATOM 171 C ILE B 4 -0.831 1.527 4.662 1.00 0.00 C -ATOM 172 O ILE B 4 -1.537 1.090 3.805 1.00 0.00 O -ATOM 173 N ILE B 5 -0.641 2.880 4.966 1.00 0.00 N -ATOM 174 H ILE B 5 -0.038 3.152 5.702 1.00 0.00 H -ATOM 175 CA ILE B 5 -1.465 3.910 4.284 1.00 0.00 C -ATOM 176 HA ILE B 5 -2.655 3.648 4.505 1.00 0.00 H -ATOM 177 CB ILE B 5 -1.044 5.135 5.205 1.00 0.00 C -ATOM 178 HB ILE B 5 -1.501 5.031 6.149 1.00 0.00 H -ATOM 179 CG2 ILE B 5 0.504 5.640 5.166 1.00 0.00 C -ATOM 180 HG21 ILE B 5 1.047 4.941 5.779 1.00 0.00 H -ATOM 181 HG22 ILE B 5 0.971 5.468 4.138 1.00 0.00 H -ATOM 182 HG23 ILE B 5 0.418 6.622 5.399 1.00 0.00 H -ATOM 183 CG1 ILE B 5 -1.926 6.337 4.693 1.00 0.00 C -ATOM 184 HG12 ILE B 5 -1.573 7.087 5.173 1.00 0.00 H -ATOM 185 HG13 ILE B 5 -1.803 6.843 3.729 1.00 0.00 H -ATOM 186 CD1 ILE B 5 -3.379 6.195 5.023 1.00 0.00 C -ATOM 187 HD11 ILE B 5 -3.778 5.544 5.771 1.00 0.00 H -ATOM 188 HD12 ILE B 5 -3.984 7.009 5.024 1.00 0.00 H -ATOM 189 HD13 ILE B 5 -3.663 5.625 4.122 1.00 0.00 H -ATOM 190 C ILE B 5 -1.235 4.144 2.816 1.00 0.00 C -ATOM 191 O ILE B 5 -0.101 3.841 2.351 1.00 0.00 O -ATOM 192 OXT ILE B 5 -2.161 4.211 2.016 1.00 0.00 O +ATOM 95 N ILE B 1 4.393 -5.999 -4.309 1.00 0.00 N +ATOM 96 H ILE B 1 4.979 -6.813 -4.474 1.00 0.00 H +ATOM 97 H2 ILE B 1 4.663 -5.557 -3.431 1.00 0.00 H +ATOM 98 H3 ILE B 1 4.631 -5.264 -4.980 1.00 0.00 H +ATOM 99 CA ILE B 1 2.963 -6.500 -4.236 1.00 0.00 C +ATOM 100 HA ILE B 1 2.782 -6.846 -5.287 1.00 0.00 H +ATOM 101 CB ILE B 1 2.697 -7.678 -3.259 1.00 0.00 C +ATOM 102 HB ILE B 1 3.399 -8.452 -3.522 1.00 0.00 H +ATOM 103 CG2 ILE B 1 3.004 -7.331 -1.840 1.00 0.00 C +ATOM 104 HG21 ILE B 1 2.255 -6.630 -1.492 1.00 0.00 H +ATOM 105 HG22 ILE B 1 2.931 -8.152 -1.113 1.00 0.00 H +ATOM 106 HG23 ILE B 1 3.970 -6.878 -1.747 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.337 -8.376 -3.403 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.487 -7.716 -3.388 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.155 -9.073 -2.585 1.00 0.00 H +ATOM 110 CD1 ILE B 1 1.323 -9.104 -4.742 1.00 0.00 C +ATOM 111 HD11 ILE B 1 0.404 -9.774 -4.819 1.00 0.00 H +ATOM 112 HD12 ILE B 1 1.256 -8.333 -5.442 1.00 0.00 H +ATOM 113 HD13 ILE B 1 2.315 -9.582 -4.985 1.00 0.00 H +ATOM 114 C ILE B 1 2.062 -5.322 -4.044 1.00 0.00 C +ATOM 115 O ILE B 1 2.328 -4.530 -3.149 1.00 0.00 O +ATOM 116 N ILE B 2 1.023 -5.158 -4.844 1.00 0.00 N +ATOM 117 H ILE B 2 0.843 -5.845 -5.589 1.00 0.00 H +ATOM 118 CA ILE B 2 0.150 -3.970 -4.807 1.00 0.00 C +ATOM 119 HA ILE B 2 0.811 -3.082 -4.653 1.00 0.00 H +ATOM 120 CB ILE B 2 -0.560 -3.824 -6.156 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.517 -4.830 -6.612 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.092 -3.446 -6.116 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -2.387 -2.410 -5.834 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.417 -3.613 -7.131 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.594 -4.003 -5.310 1.00 0.00 H +ATOM 126 CG1 ILE B 2 0.212 -2.853 -7.089 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -0.330 -2.798 -8.036 1.00 0.00 H +ATOM 128 HG13 ILE B 2 0.240 -1.866 -6.697 1.00 0.00 H +ATOM 129 CD1 ILE B 2 1.655 -3.157 -7.464 1.00 0.00 C +ATOM 130 HD11 ILE B 2 1.716 -4.079 -7.976 1.00 0.00 H +ATOM 131 HD12 ILE B 2 1.951 -2.402 -8.190 1.00 0.00 H +ATOM 132 HD13 ILE B 2 2.262 -3.218 -6.604 1.00 0.00 H +ATOM 133 C ILE B 2 -0.737 -3.950 -3.502 1.00 0.00 C +ATOM 134 O ILE B 2 -1.080 -4.997 -2.982 1.00 0.00 O +ATOM 135 N ILE B 3 -1.136 -2.810 -2.937 1.00 0.00 N +ATOM 136 H ILE B 3 -1.733 -2.926 -2.148 1.00 0.00 H +ATOM 137 CA ILE B 3 -0.830 -1.460 -3.403 1.00 0.00 C +ATOM 138 HA ILE B 3 -0.608 -1.507 -4.471 1.00 0.00 H +ATOM 139 CB ILE B 3 -2.091 -0.552 -3.231 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.897 -1.048 -3.755 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -2.558 -0.473 -1.810 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.342 0.303 -1.764 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -3.023 -1.425 -1.489 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -1.724 -0.137 -1.228 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -2.033 0.833 -3.818 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -2.916 1.406 -3.483 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -1.183 1.351 -3.378 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -1.865 0.972 -5.351 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -2.636 0.390 -5.864 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -1.890 1.992 -5.638 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -0.921 0.495 -5.634 1.00 0.00 H +ATOM 152 C ILE B 3 0.516 -1.005 -2.761 1.00 0.00 C +ATOM 153 O ILE B 3 0.823 -1.483 -1.680 1.00 0.00 O +ATOM 154 N ILE B 4 1.107 -0.066 -3.451 1.00 0.00 N +ATOM 155 H ILE B 4 0.599 0.228 -4.327 1.00 0.00 H +ATOM 156 CA ILE B 4 2.139 0.838 -2.985 1.00 0.00 C +ATOM 157 HA ILE B 4 2.104 0.754 -1.898 1.00 0.00 H +ATOM 158 CB ILE B 4 3.515 0.592 -3.542 1.00 0.00 C +ATOM 159 HB ILE B 4 3.497 0.753 -4.595 1.00 0.00 H +ATOM 160 CG2 ILE B 4 4.502 1.612 -3.019 1.00 0.00 C +ATOM 161 HG21 ILE B 4 4.538 1.547 -1.972 1.00 0.00 H +ATOM 162 HG22 ILE B 4 5.501 1.468 -3.489 1.00 0.00 H +ATOM 163 HG23 ILE B 4 4.225 2.627 -3.339 1.00 0.00 H +ATOM 164 CG1 ILE B 4 4.028 -0.848 -3.264 1.00 0.00 C +ATOM 165 HG12 ILE B 4 5.053 -0.845 -3.037 1.00 0.00 H +ATOM 166 HG13 ILE B 4 3.488 -1.246 -2.384 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.759 -1.808 -4.394 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.276 -1.456 -5.251 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.134 -2.763 -4.031 1.00 0.00 H +ATOM 170 HD13 ILE B 4 2.728 -1.944 -4.441 1.00 0.00 H +ATOM 171 C ILE B 4 1.536 2.154 -3.359 1.00 0.00 C +ATOM 172 O ILE B 4 1.251 2.400 -4.524 1.00 0.00 O +ATOM 173 N ILE B 5 1.538 3.090 -2.434 1.00 0.00 N +ATOM 174 H ILE B 5 2.170 2.826 -1.721 1.00 0.00 H +ATOM 175 CA ILE B 5 0.355 3.825 -1.937 1.00 0.00 C +ATOM 176 HA ILE B 5 0.712 4.552 -1.180 1.00 0.00 H +ATOM 177 CB ILE B 5 -0.250 4.834 -2.914 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.849 5.439 -2.243 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.762 5.840 -3.583 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.218 5.497 -4.511 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.234 6.705 -3.837 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.572 6.052 -2.893 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.344 4.347 -3.924 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -0.783 4.023 -4.830 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.908 3.537 -3.528 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.331 5.423 -4.393 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -1.889 6.394 -4.656 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -2.797 5.145 -5.300 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -3.146 5.520 -3.619 1.00 0.00 H +ATOM 190 C ILE B 5 -0.623 2.906 -1.135 1.00 0.00 C +ATOM 191 O ILE B 5 -0.286 1.727 -0.845 1.00 0.00 O +ATOM 192 OXT ILE B 5 -1.672 3.435 -0.731 1.00 0.00 O TER 193 ILE B 5 -ATOM 194 N LEU C 1 -0.630 6.081 0.431 1.00 0.00 N -ATOM 195 H LEU C 1 0.171 5.702 0.744 1.00 0.00 H -ATOM 196 H2 LEU C 1 -1.206 5.810 1.285 1.00 0.00 H -ATOM 197 H3 LEU C 1 -0.619 7.094 0.222 1.00 0.00 H -ATOM 198 CA LEU C 1 -1.085 5.425 -0.782 1.00 0.00 C -ATOM 199 HA LEU C 1 -2.209 5.346 -0.634 1.00 0.00 H -ATOM 200 CB LEU C 1 -0.660 6.240 -2.124 1.00 0.00 C -ATOM 201 HB2 LEU C 1 -0.879 7.301 -1.965 1.00 0.00 H -ATOM 202 HB3 LEU C 1 0.487 6.153 -2.070 1.00 0.00 H -ATOM 203 CG LEU C 1 -1.254 5.780 -3.378 1.00 0.00 C -ATOM 204 HG LEU C 1 -1.307 6.689 -3.855 1.00 0.00 H -ATOM 205 CD1 LEU C 1 -0.443 4.707 -4.115 1.00 0.00 C -ATOM 206 HD11 LEU C 1 -0.776 3.825 -3.517 1.00 0.00 H -ATOM 207 HD12 LEU C 1 -0.710 4.501 -5.151 1.00 0.00 H -ATOM 208 HD13 LEU C 1 0.619 5.014 -4.477 1.00 0.00 H -ATOM 209 CD2 LEU C 1 -2.742 5.211 -3.343 1.00 0.00 C -ATOM 210 HD21 LEU C 1 -3.361 5.863 -2.548 1.00 0.00 H -ATOM 211 HD22 LEU C 1 -3.098 5.742 -4.219 1.00 0.00 H -ATOM 212 HD23 LEU C 1 -2.654 4.143 -2.978 1.00 0.00 H -ATOM 213 C LEU C 1 -0.634 4.002 -0.885 1.00 0.00 C -ATOM 214 O LEU C 1 -1.623 3.206 -0.937 1.00 0.00 O -ATOM 215 N LEU C 2 0.677 3.648 -0.945 1.00 0.00 N -ATOM 216 H LEU C 2 1.367 4.462 -1.195 1.00 0.00 H -ATOM 217 CA LEU C 2 1.243 2.447 -0.394 1.00 0.00 C -ATOM 218 HA LEU C 2 1.031 2.387 0.685 1.00 0.00 H -ATOM 219 CB LEU C 2 0.894 1.103 -1.100 1.00 0.00 C -ATOM 220 HB2 LEU C 2 -0.112 1.200 -1.498 1.00 0.00 H -ATOM 221 HB3 LEU C 2 1.471 0.976 -2.004 1.00 0.00 H -ATOM 222 CG LEU C 2 1.159 -0.055 -0.035 1.00 0.00 C -ATOM 223 HG LEU C 2 2.102 -0.025 0.603 1.00 0.00 H -ATOM 224 CD1 LEU C 2 0.121 -0.354 1.106 1.00 0.00 C -ATOM 225 HD11 LEU C 2 -0.901 -0.667 0.772 1.00 0.00 H -ATOM 226 HD12 LEU C 2 0.704 -1.154 1.590 1.00 0.00 H -ATOM 227 HD13 LEU C 2 0.213 0.649 1.804 1.00 0.00 H -ATOM 228 CD2 LEU C 2 1.511 -1.324 -0.707 1.00 0.00 C -ATOM 229 HD21 LEU C 2 2.059 -1.032 -1.710 1.00 0.00 H -ATOM 230 HD22 LEU C 2 2.173 -2.193 -0.347 1.00 0.00 H -ATOM 231 HD23 LEU C 2 0.692 -1.946 -1.118 1.00 0.00 H -ATOM 232 C LEU C 2 2.811 2.661 -0.440 1.00 0.00 C -ATOM 233 O LEU C 2 3.409 2.872 -1.482 1.00 0.00 O -ATOM 234 N LEU C 3 3.377 2.679 0.800 1.00 0.00 N -ATOM 235 H LEU C 3 2.803 2.426 1.521 1.00 0.00 H -ATOM 236 CA LEU C 3 4.837 3.003 1.016 1.00 0.00 C -ATOM 237 HA LEU C 3 5.108 3.557 0.124 1.00 0.00 H -ATOM 238 CB LEU C 3 4.969 3.861 2.193 1.00 0.00 C -ATOM 239 HB2 LEU C 3 4.612 3.394 3.068 1.00 0.00 H -ATOM 240 HB3 LEU C 3 6.064 4.070 2.218 1.00 0.00 H -ATOM 241 CG LEU C 3 4.276 5.232 2.256 1.00 0.00 C -ATOM 242 HG LEU C 3 4.684 5.927 1.613 1.00 0.00 H -ATOM 243 CD1 LEU C 3 2.834 5.426 1.853 1.00 0.00 C -ATOM 244 HD11 LEU C 3 2.284 4.941 2.577 1.00 0.00 H -ATOM 245 HD12 LEU C 3 2.402 6.425 1.793 1.00 0.00 H -ATOM 246 HD13 LEU C 3 2.742 4.765 0.987 1.00 0.00 H -ATOM 247 CD2 LEU C 3 4.548 5.787 3.740 1.00 0.00 C -ATOM 248 HD21 LEU C 3 3.981 5.019 4.353 1.00 0.00 H -ATOM 249 HD22 LEU C 3 5.634 6.138 3.752 1.00 0.00 H -ATOM 250 HD23 LEU C 3 3.890 6.690 3.553 1.00 0.00 H -ATOM 251 C LEU C 3 5.573 1.634 1.124 1.00 0.00 C -ATOM 252 O LEU C 3 6.066 1.163 2.141 1.00 0.00 O -ATOM 253 N LEU C 4 5.473 0.922 -0.055 1.00 0.00 N -ATOM 254 H LEU C 4 5.138 1.481 -0.676 1.00 0.00 H -ATOM 255 CA LEU C 4 5.980 -0.439 -0.286 1.00 0.00 C -ATOM 256 HA LEU C 4 7.106 -0.436 -0.259 1.00 0.00 H -ATOM 257 CB LEU C 4 5.266 -1.458 0.674 1.00 0.00 C -ATOM 258 HB2 LEU C 4 5.674 -1.143 1.589 1.00 0.00 H -ATOM 259 HB3 LEU C 4 4.269 -1.200 0.734 1.00 0.00 H -ATOM 260 CG LEU C 4 5.581 -2.921 0.430 1.00 0.00 C -ATOM 261 HG LEU C 4 6.607 -2.853 -0.079 1.00 0.00 H -ATOM 262 CD1 LEU C 4 5.991 -3.512 1.697 1.00 0.00 C -ATOM 263 HD11 LEU C 4 5.299 -3.395 2.528 1.00 0.00 H -ATOM 264 HD12 LEU C 4 6.252 -4.547 1.542 1.00 0.00 H -ATOM 265 HD13 LEU C 4 6.941 -3.015 1.927 1.00 0.00 H -ATOM 266 CD2 LEU C 4 4.588 -3.829 -0.205 1.00 0.00 C -ATOM 267 HD21 LEU C 4 4.432 -3.407 -1.252 1.00 0.00 H -ATOM 268 HD22 LEU C 4 5.011 -4.807 -0.434 1.00 0.00 H -ATOM 269 HD23 LEU C 4 3.649 -4.047 0.297 1.00 0.00 H -ATOM 270 C LEU C 4 5.708 -0.731 -1.841 1.00 0.00 C -ATOM 271 O LEU C 4 6.189 -1.754 -2.357 1.00 0.00 O -ATOM 272 N LEU C 5 4.810 -0.007 -2.538 1.00 0.00 N -ATOM 273 H LEU C 5 4.689 1.024 -2.291 1.00 0.00 H -ATOM 274 CA LEU C 5 4.534 -0.151 -3.997 1.00 0.00 C -ATOM 275 HA LEU C 5 3.684 0.582 -4.024 1.00 0.00 H -ATOM 276 CB LEU C 5 5.795 0.289 -4.747 1.00 0.00 C -ATOM 277 HB2 LEU C 5 6.483 -0.533 -4.769 1.00 0.00 H -ATOM 278 HB3 LEU C 5 5.761 0.296 -5.906 1.00 0.00 H -ATOM 279 CG LEU C 5 6.606 1.601 -4.281 1.00 0.00 C -ATOM 280 HG LEU C 5 6.690 1.453 -3.177 1.00 0.00 H -ATOM 281 CD1 LEU C 5 7.977 1.549 -5.037 1.00 0.00 C -ATOM 282 HD11 LEU C 5 7.619 1.643 -6.050 1.00 0.00 H -ATOM 283 HD12 LEU C 5 8.636 2.282 -4.570 1.00 0.00 H -ATOM 284 HD13 LEU C 5 8.807 0.609 -4.963 1.00 0.00 H -ATOM 285 CD2 LEU C 5 5.849 2.714 -4.747 1.00 0.00 C -ATOM 286 HD21 LEU C 5 4.796 2.548 -5.116 1.00 0.00 H -ATOM 287 HD22 LEU C 5 5.705 3.397 -3.923 1.00 0.00 H -ATOM 288 HD23 LEU C 5 6.265 3.390 -5.469 1.00 0.00 H -ATOM 289 C LEU C 5 3.815 -1.449 -4.552 1.00 0.00 C -ATOM 290 O LEU C 5 2.758 -1.675 -4.003 1.00 0.00 O -ATOM 291 OXT LEU C 5 4.125 -1.867 -5.650 1.00 0.00 O +ATOM 194 N LEU C 1 0.427 -0.139 0.830 1.00 0.00 N +ATOM 195 H LEU C 1 0.763 0.497 1.519 1.00 0.00 H +ATOM 196 H2 LEU C 1 -0.116 0.428 0.117 1.00 0.00 H +ATOM 197 H3 LEU C 1 1.246 -0.582 0.432 1.00 0.00 H +ATOM 198 CA LEU C 1 -0.383 -1.138 1.532 1.00 0.00 C +ATOM 199 HA LEU C 1 0.231 -1.437 2.371 1.00 0.00 H +ATOM 200 CB LEU C 1 -1.719 -0.629 2.167 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.660 0.430 2.352 1.00 0.00 H +ATOM 202 HB3 LEU C 1 -2.575 -0.720 1.454 1.00 0.00 H +ATOM 203 CG LEU C 1 -2.077 -1.297 3.469 1.00 0.00 C +ATOM 204 HG LEU C 1 -2.202 -2.378 3.356 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -1.113 -1.110 4.654 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -1.053 -0.069 4.878 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.506 -1.615 5.532 1.00 0.00 H +ATOM 208 HD13 LEU C 1 -0.124 -1.461 4.385 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.409 -0.770 3.955 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -4.166 -0.837 3.151 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.690 -1.381 4.823 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -3.292 0.280 4.242 1.00 0.00 H +ATOM 213 C LEU C 1 -0.635 -2.432 0.743 1.00 0.00 C +ATOM 214 O LEU C 1 -1.742 -2.684 0.224 1.00 0.00 O +ATOM 215 N LEU C 2 0.298 -3.372 0.603 1.00 0.00 N +ATOM 216 H LEU C 2 0.038 -4.097 0.011 1.00 0.00 H +ATOM 217 CA LEU C 2 1.731 -3.524 1.200 1.00 0.00 C +ATOM 218 HA LEU C 2 1.802 -4.500 1.669 1.00 0.00 H +ATOM 219 CB LEU C 2 2.761 -3.560 0.014 1.00 0.00 C +ATOM 220 HB2 LEU C 2 2.467 -4.333 -0.604 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.746 -2.608 -0.497 1.00 0.00 H +ATOM 222 CG LEU C 2 4.214 -3.808 0.436 1.00 0.00 C +ATOM 223 HG LEU C 2 4.518 -3.031 1.079 1.00 0.00 H +ATOM 224 CD1 LEU C 2 4.320 -5.136 1.196 1.00 0.00 C +ATOM 225 HD11 LEU C 2 3.849 -6.009 0.681 1.00 0.00 H +ATOM 226 HD12 LEU C 2 5.403 -5.355 1.419 1.00 0.00 H +ATOM 227 HD13 LEU C 2 3.895 -4.979 2.182 1.00 0.00 H +ATOM 228 CD2 LEU C 2 5.147 -3.734 -0.728 1.00 0.00 C +ATOM 229 HD21 LEU C 2 5.033 -2.760 -1.205 1.00 0.00 H +ATOM 230 HD22 LEU C 2 6.215 -4.029 -0.610 1.00 0.00 H +ATOM 231 HD23 LEU C 2 4.827 -4.465 -1.509 1.00 0.00 H +ATOM 232 C LEU C 2 2.151 -2.615 2.363 1.00 0.00 C +ATOM 233 O LEU C 2 2.437 -1.494 2.060 1.00 0.00 O +ATOM 234 N LEU C 3 2.249 -3.135 3.596 1.00 0.00 N +ATOM 235 H LEU C 3 2.020 -4.087 3.771 1.00 0.00 H +ATOM 236 CA LEU C 3 2.877 -2.485 4.710 1.00 0.00 C +ATOM 237 HA LEU C 3 2.308 -1.585 4.924 1.00 0.00 H +ATOM 238 CB LEU C 3 2.851 -3.378 5.936 1.00 0.00 C +ATOM 239 HB2 LEU C 3 3.187 -4.393 5.591 1.00 0.00 H +ATOM 240 HB3 LEU C 3 3.550 -2.929 6.637 1.00 0.00 H +ATOM 241 CG LEU C 3 1.446 -3.434 6.588 1.00 0.00 C +ATOM 242 HG LEU C 3 0.999 -2.445 6.529 1.00 0.00 H +ATOM 243 CD1 LEU C 3 0.463 -4.291 5.763 1.00 0.00 C +ATOM 244 HD11 LEU C 3 1.035 -5.205 5.531 1.00 0.00 H +ATOM 245 HD12 LEU C 3 -0.389 -4.613 6.297 1.00 0.00 H +ATOM 246 HD13 LEU C 3 0.148 -3.720 4.897 1.00 0.00 H +ATOM 247 CD2 LEU C 3 1.484 -3.844 8.051 1.00 0.00 C +ATOM 248 HD21 LEU C 3 1.954 -4.824 8.176 1.00 0.00 H +ATOM 249 HD22 LEU C 3 2.087 -3.112 8.576 1.00 0.00 H +ATOM 250 HD23 LEU C 3 0.485 -3.979 8.470 1.00 0.00 H +ATOM 251 C LEU C 3 4.325 -2.031 4.364 1.00 0.00 C +ATOM 252 O LEU C 3 5.200 -2.865 4.172 1.00 0.00 O +ATOM 253 N LEU C 4 4.495 -0.734 4.132 1.00 0.00 N +ATOM 254 H LEU C 4 3.801 -0.162 4.552 1.00 0.00 H +ATOM 255 CA LEU C 4 5.585 -0.032 3.490 1.00 0.00 C +ATOM 256 HA LEU C 4 6.495 -0.023 4.065 1.00 0.00 H +ATOM 257 CB LEU C 4 5.891 -0.637 2.061 1.00 0.00 C +ATOM 258 HB2 LEU C 4 6.436 -1.557 2.202 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.933 -0.754 1.627 1.00 0.00 H +ATOM 260 CG LEU C 4 6.703 0.215 1.097 1.00 0.00 C +ATOM 261 HG LEU C 4 6.055 1.012 0.796 1.00 0.00 H +ATOM 262 CD1 LEU C 4 7.997 0.783 1.675 1.00 0.00 C +ATOM 263 HD11 LEU C 4 8.654 -0.030 2.004 1.00 0.00 H +ATOM 264 HD12 LEU C 4 8.508 1.292 0.899 1.00 0.00 H +ATOM 265 HD13 LEU C 4 7.858 1.487 2.474 1.00 0.00 H +ATOM 266 CD2 LEU C 4 6.895 -0.630 -0.172 1.00 0.00 C +ATOM 267 HD21 LEU C 4 6.028 -0.449 -0.778 1.00 0.00 H +ATOM 268 HD22 LEU C 4 7.660 -0.187 -0.786 1.00 0.00 H +ATOM 269 HD23 LEU C 4 7.285 -1.640 0.017 1.00 0.00 H +ATOM 270 C LEU C 4 5.100 1.386 3.341 1.00 0.00 C +ATOM 271 O LEU C 4 5.650 2.358 3.818 1.00 0.00 O +ATOM 272 N LEU C 5 3.948 1.519 2.670 1.00 0.00 N +ATOM 273 H LEU C 5 3.515 0.647 2.443 1.00 0.00 H +ATOM 274 CA LEU C 5 3.171 2.777 2.393 1.00 0.00 C +ATOM 275 HA LEU C 5 3.698 3.460 2.953 1.00 0.00 H +ATOM 276 CB LEU C 5 3.272 3.031 0.900 1.00 0.00 C +ATOM 277 HB2 LEU C 5 3.735 2.174 0.377 1.00 0.00 H +ATOM 278 HB3 LEU C 5 2.303 3.160 0.477 1.00 0.00 H +ATOM 279 CG LEU C 5 4.086 4.320 0.499 1.00 0.00 C +ATOM 280 HG LEU C 5 3.859 5.108 1.248 1.00 0.00 H +ATOM 281 CD1 LEU C 5 5.575 3.936 0.727 1.00 0.00 C +ATOM 282 HD11 LEU C 5 5.770 3.189 -0.048 1.00 0.00 H +ATOM 283 HD12 LEU C 5 6.140 4.830 0.503 1.00 0.00 H +ATOM 284 HD13 LEU C 5 5.915 3.727 1.719 1.00 0.00 H +ATOM 285 CD2 LEU C 5 3.895 4.761 -0.932 1.00 0.00 C +ATOM 286 HD21 LEU C 5 2.913 5.139 -1.059 1.00 0.00 H +ATOM 287 HD22 LEU C 5 4.590 5.580 -1.205 1.00 0.00 H +ATOM 288 HD23 LEU C 5 4.074 3.935 -1.586 1.00 0.00 H +ATOM 289 C LEU C 5 1.778 2.773 2.985 1.00 0.00 C +ATOM 290 O LEU C 5 0.988 1.831 2.702 1.00 0.00 O +ATOM 291 OXT LEU C 5 1.352 3.788 3.601 1.00 0.00 O TER 292 LEU C 5 ENDMDL MODEL 2 -ATOM 1 N HIS A 1 -2.714 1.517 1.452 1.00 0.00 N -ATOM 2 H HIS A 1 -2.434 1.405 0.458 1.00 0.00 H -ATOM 3 H2 HIS A 1 -2.369 0.786 2.043 1.00 0.00 H -ATOM 4 H3 HIS A 1 -2.309 2.348 1.825 1.00 0.00 H -ATOM 5 CA HIS A 1 -4.231 1.626 1.386 1.00 0.00 C -ATOM 6 HA HIS A 1 -4.412 2.421 0.688 1.00 0.00 H -ATOM 7 CB HIS A 1 -4.761 1.891 2.827 1.00 0.00 C -ATOM 8 HB2 HIS A 1 -5.059 0.883 3.212 1.00 0.00 H -ATOM 9 HB3 HIS A 1 -3.996 2.154 3.477 1.00 0.00 H -ATOM 10 CG HIS A 1 -5.901 2.793 2.975 1.00 0.00 C -ATOM 11 ND1 HIS A 1 -7.050 2.892 2.177 1.00 0.00 N -ATOM 12 HD1 HIS A 1 -7.420 2.224 1.526 1.00 0.00 H -ATOM 13 CE1 HIS A 1 -7.846 3.890 2.713 1.00 0.00 C -ATOM 14 HE1 HIS A 1 -8.882 4.148 2.519 1.00 0.00 H -ATOM 15 NE2 HIS A 1 -7.130 4.507 3.654 1.00 0.00 N -ATOM 16 HE2 HIS A 1 -7.452 5.246 4.253 1.00 0.00 H -ATOM 17 CD2 HIS A 1 -5.931 3.884 3.832 1.00 0.00 C -ATOM 18 HD2 HIS A 1 -5.200 4.139 4.600 1.00 0.00 H -ATOM 19 C HIS A 1 -4.941 0.484 0.620 1.00 0.00 C -ATOM 20 O HIS A 1 -5.868 0.877 -0.053 1.00 0.00 O -ATOM 21 N HIS A 2 -4.611 -0.756 0.610 1.00 0.00 N -ATOM 22 H HIS A 2 -3.849 -1.111 1.172 1.00 0.00 H -ATOM 23 CA HIS A 2 -5.154 -1.907 -0.259 1.00 0.00 C -ATOM 24 HA HIS A 2 -4.453 -2.771 0.053 1.00 0.00 H -ATOM 25 CB HIS A 2 -6.565 -2.207 -0.038 1.00 0.00 C -ATOM 26 HB2 HIS A 2 -6.879 -2.005 1.038 1.00 0.00 H -ATOM 27 HB3 HIS A 2 -7.081 -1.377 -0.506 1.00 0.00 H -ATOM 28 CG HIS A 2 -7.038 -3.581 -0.611 1.00 0.00 C -ATOM 29 ND1 HIS A 2 -8.320 -4.005 -0.698 1.00 0.00 N -ATOM 30 HD1 HIS A 2 -9.112 -3.604 -0.281 1.00 0.00 H -ATOM 31 CE1 HIS A 2 -8.368 -5.264 -1.228 1.00 0.00 C -ATOM 32 HE1 HIS A 2 -9.222 -5.922 -1.538 1.00 0.00 H -ATOM 33 NE2 HIS A 2 -7.143 -5.630 -1.488 1.00 0.00 N -ATOM 34 HE2 HIS A 2 -6.854 -6.516 -1.922 1.00 0.00 H -ATOM 35 CD2 HIS A 2 -6.254 -4.612 -1.066 1.00 0.00 C -ATOM 36 HD2 HIS A 2 -5.185 -4.542 -1.144 1.00 0.00 H -ATOM 37 C HIS A 2 -4.887 -1.763 -1.756 1.00 0.00 C -ATOM 38 O HIS A 2 -4.300 -2.678 -2.377 1.00 0.00 O -ATOM 39 N HIS A 3 -5.043 -0.539 -2.324 1.00 0.00 N -ATOM 40 H HIS A 3 -5.551 0.153 -1.802 1.00 0.00 H -ATOM 41 CA HIS A 3 -3.858 -0.117 -3.117 1.00 0.00 C -ATOM 42 HA HIS A 3 -3.757 -0.785 -4.024 1.00 0.00 H -ATOM 43 CB HIS A 3 -4.189 1.298 -3.695 1.00 0.00 C -ATOM 44 HB2 HIS A 3 -4.984 1.821 -3.119 1.00 0.00 H -ATOM 45 HB3 HIS A 3 -3.297 1.826 -3.493 1.00 0.00 H -ATOM 46 CG HIS A 3 -4.388 1.432 -5.247 1.00 0.00 C -ATOM 47 ND1 HIS A 3 -3.355 1.798 -6.101 1.00 0.00 N -ATOM 48 HD1 HIS A 3 -2.308 1.825 -5.982 1.00 0.00 H -ATOM 49 CE1 HIS A 3 -3.906 1.837 -7.320 1.00 0.00 C -ATOM 50 HE1 HIS A 3 -3.275 2.162 -8.151 1.00 0.00 H -ATOM 51 NE2 HIS A 3 -5.141 1.563 -7.321 1.00 0.00 N -ATOM 52 HE2 HIS A 3 -5.916 1.588 -8.050 1.00 0.00 H -ATOM 53 CD2 HIS A 3 -5.512 1.385 -5.988 1.00 0.00 C -ATOM 54 HD2 HIS A 3 -6.600 1.178 -5.674 1.00 0.00 H -ATOM 55 C HIS A 3 -2.605 -0.163 -2.188 1.00 0.00 C -ATOM 56 O HIS A 3 -2.784 0.457 -1.108 1.00 0.00 O -ATOM 57 N HIS A 4 -1.456 -0.860 -2.357 1.00 0.00 N -ATOM 58 H HIS A 4 -0.884 -0.780 -1.542 1.00 0.00 H -ATOM 59 CA HIS A 4 -0.705 -1.050 -3.622 1.00 0.00 C -ATOM 60 HA HIS A 4 0.288 -1.401 -3.406 1.00 0.00 H -ATOM 61 CB HIS A 4 -1.284 -2.217 -4.507 1.00 0.00 C -ATOM 62 HB2 HIS A 4 -1.555 -3.079 -3.946 1.00 0.00 H -ATOM 63 HB3 HIS A 4 -2.168 -1.981 -4.944 1.00 0.00 H -ATOM 64 CG HIS A 4 -0.305 -2.704 -5.537 1.00 0.00 C -ATOM 65 ND1 HIS A 4 -0.163 -2.199 -6.794 1.00 0.00 N -ATOM 66 HD1 HIS A 4 -0.664 -1.502 -7.245 1.00 0.00 H -ATOM 67 CE1 HIS A 4 1.051 -2.557 -7.294 1.00 0.00 C -ATOM 68 HE1 HIS A 4 1.383 -2.189 -8.247 1.00 0.00 H -ATOM 69 NE2 HIS A 4 1.718 -3.058 -6.288 1.00 0.00 N -ATOM 70 HE2 HIS A 4 2.746 -2.812 -6.070 1.00 0.00 H -ATOM 71 CD2 HIS A 4 0.849 -3.202 -5.205 1.00 0.00 C -ATOM 72 HD2 HIS A 4 1.285 -3.366 -4.255 1.00 0.00 H -ATOM 73 C HIS A 4 -0.433 0.292 -4.306 1.00 0.00 C -ATOM 74 O HIS A 4 -1.307 1.128 -4.273 1.00 0.00 O -ATOM 75 N HIS A 5 0.663 0.521 -5.056 1.00 0.00 N -ATOM 76 H HIS A 5 1.456 -0.208 -5.021 1.00 0.00 H -ATOM 77 CA HIS A 5 0.747 1.510 -6.172 1.00 0.00 C -ATOM 78 HA HIS A 5 0.753 2.434 -5.628 1.00 0.00 H -ATOM 79 CB HIS A 5 2.083 1.397 -6.895 1.00 0.00 C -ATOM 80 HB2 HIS A 5 2.827 1.346 -6.142 1.00 0.00 H -ATOM 81 HB3 HIS A 5 2.110 0.438 -7.389 1.00 0.00 H -ATOM 82 CG HIS A 5 2.355 2.542 -7.885 1.00 0.00 C -ATOM 83 ND1 HIS A 5 1.459 3.160 -8.718 1.00 0.00 N -ATOM 84 HD1 HIS A 5 0.363 3.058 -8.701 1.00 0.00 H -ATOM 85 CE1 HIS A 5 2.129 4.047 -9.499 1.00 0.00 C -ATOM 86 HE1 HIS A 5 1.766 4.647 -10.332 1.00 0.00 H -ATOM 87 NE2 HIS A 5 3.436 3.999 -9.079 1.00 0.00 N -ATOM 88 HE2 HIS A 5 4.190 4.472 -9.557 1.00 0.00 H -ATOM 89 CD2 HIS A 5 3.622 3.070 -8.094 1.00 0.00 C -ATOM 90 HD2 HIS A 5 4.585 2.839 -7.655 1.00 0.00 H -ATOM 91 C HIS A 5 -0.382 1.393 -7.250 1.00 0.00 C -ATOM 92 O HIS A 5 -0.914 2.515 -7.503 1.00 0.00 O -ATOM 93 OXT HIS A 5 -0.765 0.263 -7.578 1.00 0.00 O +ATOM 1 N HIS A 1 -6.753 -4.673 3.880 1.00 0.00 N +ATOM 2 H HIS A 1 -5.777 -4.992 3.869 1.00 0.00 H +ATOM 3 H2 HIS A 1 -7.249 -5.297 3.259 1.00 0.00 H +ATOM 4 H3 HIS A 1 -7.078 -4.847 4.839 1.00 0.00 H +ATOM 5 CA HIS A 1 -7.053 -3.281 3.432 1.00 0.00 C +ATOM 6 HA HIS A 1 -8.083 -3.243 3.055 1.00 0.00 H +ATOM 7 CB HIS A 1 -6.829 -2.315 4.694 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -5.857 -2.486 5.106 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -6.756 -1.305 4.216 1.00 0.00 H +ATOM 10 CG HIS A 1 -7.806 -2.303 5.847 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -9.218 -2.227 5.840 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -9.806 -2.074 5.016 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -9.691 -2.187 7.100 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -10.741 -2.135 7.412 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -8.649 -2.193 7.981 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -8.785 -2.102 8.995 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -7.475 -2.250 7.186 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.390 -2.201 7.585 1.00 0.00 H +ATOM 19 C HIS A 1 -6.107 -2.971 2.191 1.00 0.00 C +ATOM 20 O HIS A 1 -5.025 -3.520 2.054 1.00 0.00 O +ATOM 21 N HIS A 2 -6.548 -2.033 1.358 1.00 0.00 N +ATOM 22 H HIS A 2 -7.459 -1.623 1.489 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.717 -1.273 0.466 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.646 -1.420 0.711 1.00 0.00 H +ATOM 25 CB HIS A 2 -5.884 -1.609 -1.060 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.948 -1.584 -1.349 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -5.303 -0.811 -1.592 1.00 0.00 H +ATOM 28 CG HIS A 2 -5.314 -2.931 -1.495 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -4.127 -3.490 -1.027 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -3.432 -3.119 -0.394 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -3.946 -4.700 -1.671 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -3.056 -5.360 -1.631 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -5.011 -4.943 -2.495 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -5.151 -5.800 -3.118 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -5.869 -3.890 -2.311 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.835 -3.803 -2.807 1.00 0.00 H +ATOM 37 C HIS A 2 -5.974 0.196 0.868 1.00 0.00 C +ATOM 38 O HIS A 2 -6.370 0.467 1.977 1.00 0.00 O +ATOM 39 N HIS A 3 -5.507 1.237 0.112 1.00 0.00 N +ATOM 40 H HIS A 3 -5.243 1.063 -0.873 1.00 0.00 H +ATOM 41 CA HIS A 3 -5.020 2.535 0.650 1.00 0.00 C +ATOM 42 HA HIS A 3 -5.712 2.889 1.327 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.687 2.188 1.407 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -3.861 1.379 2.050 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -2.940 1.719 0.710 1.00 0.00 H +ATOM 46 CG HIS A 3 -2.983 3.176 2.290 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.495 3.842 3.440 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -4.506 3.940 3.647 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -2.422 4.391 4.039 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -2.409 5.027 4.956 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -1.312 4.038 3.400 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -0.353 3.967 3.725 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -1.645 3.358 2.227 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -1.022 2.883 1.504 1.00 0.00 H +ATOM 55 C HIS A 3 -4.844 3.611 -0.403 1.00 0.00 C +ATOM 56 O HIS A 3 -4.882 3.298 -1.582 1.00 0.00 O +ATOM 57 N HIS A 4 -4.648 4.835 0.006 1.00 0.00 N +ATOM 58 H HIS A 4 -4.752 4.995 1.005 1.00 0.00 H +ATOM 59 CA HIS A 4 -3.596 5.670 -0.479 1.00 0.00 C +ATOM 60 HA HIS A 4 -2.904 5.102 -1.109 1.00 0.00 H +ATOM 61 CB HIS A 4 -4.292 6.843 -1.239 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -4.863 6.466 -2.090 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -4.973 7.312 -0.555 1.00 0.00 H +ATOM 64 CG HIS A 4 -3.356 7.945 -1.731 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -2.519 8.811 -0.930 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -2.498 8.914 0.122 1.00 0.00 H +ATOM 67 CE1 HIS A 4 -1.745 9.485 -1.792 1.00 0.00 C +ATOM 68 HE1 HIS A 4 -1.036 10.260 -1.457 1.00 0.00 H +ATOM 69 NE2 HIS A 4 -2.006 9.148 -3.049 1.00 0.00 N +ATOM 70 HE2 HIS A 4 -1.610 9.553 -3.824 1.00 0.00 H +ATOM 71 CD2 HIS A 4 -3.024 8.225 -3.041 1.00 0.00 C +ATOM 72 HD2 HIS A 4 -3.367 7.731 -3.865 1.00 0.00 H +ATOM 73 C HIS A 4 -2.730 6.086 0.696 1.00 0.00 C +ATOM 74 O HIS A 4 -3.281 6.383 1.726 1.00 0.00 O +ATOM 75 N HIS A 5 -1.385 6.073 0.583 1.00 0.00 N +ATOM 76 H HIS A 5 -0.983 5.691 -0.271 1.00 0.00 H +ATOM 77 CA HIS A 5 -0.424 6.796 1.449 1.00 0.00 C +ATOM 78 HA HIS A 5 -0.727 6.667 2.484 1.00 0.00 H +ATOM 79 CB HIS A 5 0.964 6.147 1.341 1.00 0.00 C +ATOM 80 HB2 HIS A 5 0.841 5.068 1.478 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.264 6.392 0.288 1.00 0.00 H +ATOM 82 CG HIS A 5 2.013 6.711 2.304 1.00 0.00 C +ATOM 83 ND1 HIS A 5 2.496 6.138 3.458 1.00 0.00 N +ATOM 84 HD1 HIS A 5 2.294 5.157 3.699 1.00 0.00 H +ATOM 85 CE1 HIS A 5 3.493 6.931 3.963 1.00 0.00 C +ATOM 86 HE1 HIS A 5 4.091 6.659 4.837 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.577 8.021 3.210 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.201 8.810 3.231 1.00 0.00 H +ATOM 89 CD2 HIS A 5 2.636 7.896 2.246 1.00 0.00 C +ATOM 90 HD2 HIS A 5 2.397 8.650 1.481 1.00 0.00 H +ATOM 91 C HIS A 5 -0.450 8.293 1.118 1.00 0.00 C +ATOM 92 O HIS A 5 0.440 8.704 0.315 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.440 8.935 1.464 1.00 0.00 O TER 94 HIS A 5 -ATOM 95 N ILE B 1 2.620 -4.104 4.933 1.00 0.00 N -ATOM 96 H ILE B 1 3.114 -3.226 4.764 1.00 0.00 H -ATOM 97 H2 ILE B 1 3.254 -4.616 5.673 1.00 0.00 H -ATOM 98 H3 ILE B 1 1.709 -3.868 5.359 1.00 0.00 H -ATOM 99 CA ILE B 1 2.456 -4.836 3.633 1.00 0.00 C -ATOM 100 HA ILE B 1 3.397 -4.785 3.079 1.00 0.00 H -ATOM 101 CB ILE B 1 2.243 -6.375 3.932 1.00 0.00 C -ATOM 102 HB ILE B 1 3.193 -6.643 4.360 1.00 0.00 H -ATOM 103 CG2 ILE B 1 1.184 -6.499 5.003 1.00 0.00 C -ATOM 104 HG21 ILE B 1 0.241 -6.065 4.755 1.00 0.00 H -ATOM 105 HG22 ILE B 1 0.978 -7.548 5.061 1.00 0.00 H -ATOM 106 HG23 ILE B 1 1.539 -6.186 5.920 1.00 0.00 H -ATOM 107 CG1 ILE B 1 1.968 -7.201 2.651 1.00 0.00 C -ATOM 108 HG12 ILE B 1 1.073 -6.955 2.249 1.00 0.00 H -ATOM 109 HG13 ILE B 1 1.881 -8.278 2.927 1.00 0.00 H -ATOM 110 CD1 ILE B 1 3.104 -7.158 1.621 1.00 0.00 C -ATOM 111 HD11 ILE B 1 4.062 -7.297 2.028 1.00 0.00 H -ATOM 112 HD12 ILE B 1 2.888 -7.977 0.955 1.00 0.00 H -ATOM 113 HD13 ILE B 1 3.171 -6.252 0.942 1.00 0.00 H -ATOM 114 C ILE B 1 1.423 -3.982 2.928 1.00 0.00 C -ATOM 115 O ILE B 1 1.626 -2.776 2.850 1.00 0.00 O -ATOM 116 N ILE B 2 0.399 -4.532 2.284 1.00 0.00 N -ATOM 117 H ILE B 2 0.203 -5.526 2.282 1.00 0.00 H -ATOM 118 CA ILE B 2 -0.465 -3.786 1.380 1.00 0.00 C -ATOM 119 HA ILE B 2 0.099 -3.091 0.788 1.00 0.00 H -ATOM 120 CB ILE B 2 -1.146 -4.743 0.439 1.00 0.00 C -ATOM 121 HB ILE B 2 -0.312 -5.459 0.167 1.00 0.00 H -ATOM 122 CG2 ILE B 2 -2.276 -5.484 1.233 1.00 0.00 C -ATOM 123 HG21 ILE B 2 -3.190 -4.849 1.223 1.00 0.00 H -ATOM 124 HG22 ILE B 2 -2.479 -6.490 0.870 1.00 0.00 H -ATOM 125 HG23 ILE B 2 -1.929 -5.573 2.235 1.00 0.00 H -ATOM 126 CG1 ILE B 2 -1.480 -4.077 -0.882 1.00 0.00 C -ATOM 127 HG12 ILE B 2 -2.243 -3.291 -0.766 1.00 0.00 H -ATOM 128 HG13 ILE B 2 -0.599 -3.682 -1.281 1.00 0.00 H -ATOM 129 CD1 ILE B 2 -1.936 -5.191 -1.885 1.00 0.00 C -ATOM 130 HD11 ILE B 2 -2.235 -4.873 -2.927 1.00 0.00 H -ATOM 131 HD12 ILE B 2 -1.076 -5.871 -1.835 1.00 0.00 H -ATOM 132 HD13 ILE B 2 -2.710 -5.850 -1.517 1.00 0.00 H -ATOM 133 C ILE B 2 -1.439 -2.836 2.158 1.00 0.00 C -ATOM 134 O ILE B 2 -2.182 -2.029 1.572 1.00 0.00 O -ATOM 135 N ILE B 3 -1.449 -3.008 3.395 1.00 0.00 N -ATOM 136 H ILE B 3 -0.964 -3.734 3.830 1.00 0.00 H -ATOM 137 CA ILE B 3 -1.711 -1.917 4.404 1.00 0.00 C -ATOM 138 HA ILE B 3 -1.773 -1.000 3.873 1.00 0.00 H -ATOM 139 CB ILE B 3 -3.067 -2.199 5.198 1.00 0.00 C -ATOM 140 HB ILE B 3 -3.047 -3.132 5.710 1.00 0.00 H -ATOM 141 CG2 ILE B 3 -3.154 -1.154 6.339 1.00 0.00 C -ATOM 142 HG21 ILE B 3 -2.710 -0.171 6.161 1.00 0.00 H -ATOM 143 HG22 ILE B 3 -4.172 -1.048 6.624 1.00 0.00 H -ATOM 144 HG23 ILE B 3 -2.600 -1.507 7.162 1.00 0.00 H -ATOM 145 CG1 ILE B 3 -4.302 -2.158 4.270 1.00 0.00 C -ATOM 146 HG12 ILE B 3 -5.162 -1.879 4.825 1.00 0.00 H -ATOM 147 HG13 ILE B 3 -3.951 -1.366 3.559 1.00 0.00 H -ATOM 148 CD1 ILE B 3 -4.438 -3.406 3.531 1.00 0.00 C -ATOM 149 HD11 ILE B 3 -5.487 -3.686 3.464 1.00 0.00 H -ATOM 150 HD12 ILE B 3 -4.164 -3.348 2.476 1.00 0.00 H -ATOM 151 HD13 ILE B 3 -3.919 -4.234 4.039 1.00 0.00 H -ATOM 152 C ILE B 3 -0.429 -1.853 5.169 1.00 0.00 C -ATOM 153 O ILE B 3 0.158 -2.901 5.409 1.00 0.00 O -ATOM 154 N ILE B 4 -0.018 -0.731 5.835 1.00 0.00 N -ATOM 155 H ILE B 4 0.390 -0.919 6.732 1.00 0.00 H -ATOM 156 CA ILE B 4 0.502 0.592 5.322 1.00 0.00 C -ATOM 157 HA ILE B 4 0.672 1.088 6.192 1.00 0.00 H -ATOM 158 CB ILE B 4 1.835 0.352 4.615 1.00 0.00 C -ATOM 159 HB ILE B 4 1.606 -0.262 3.667 1.00 0.00 H -ATOM 160 CG2 ILE B 4 2.472 1.678 4.053 1.00 0.00 C -ATOM 161 HG21 ILE B 4 2.755 2.271 4.928 1.00 0.00 H -ATOM 162 HG22 ILE B 4 3.296 1.470 3.473 1.00 0.00 H -ATOM 163 HG23 ILE B 4 1.647 2.188 3.433 1.00 0.00 H -ATOM 164 CG1 ILE B 4 2.903 -0.339 5.486 1.00 0.00 C -ATOM 165 HG12 ILE B 4 3.225 0.381 6.250 1.00 0.00 H -ATOM 166 HG13 ILE B 4 2.521 -1.217 5.955 1.00 0.00 H -ATOM 167 CD1 ILE B 4 4.147 -0.671 4.673 1.00 0.00 C -ATOM 168 HD11 ILE B 4 4.643 0.186 4.310 1.00 0.00 H -ATOM 169 HD12 ILE B 4 4.921 -1.049 5.388 1.00 0.00 H -ATOM 170 HD13 ILE B 4 3.986 -1.377 3.828 1.00 0.00 H -ATOM 171 C ILE B 4 -0.516 1.566 4.571 1.00 0.00 C -ATOM 172 O ILE B 4 -1.422 1.118 3.825 1.00 0.00 O -ATOM 173 N ILE B 5 -0.497 2.826 4.941 1.00 0.00 N -ATOM 174 H ILE B 5 0.232 3.195 5.542 1.00 0.00 H -ATOM 175 CA ILE B 5 -1.245 3.954 4.350 1.00 0.00 C -ATOM 176 HA ILE B 5 -2.263 3.746 4.485 1.00 0.00 H -ATOM 177 CB ILE B 5 -0.908 5.338 5.017 1.00 0.00 C -ATOM 178 HB ILE B 5 -1.190 5.180 6.078 1.00 0.00 H -ATOM 179 CG2 ILE B 5 0.582 5.507 4.919 1.00 0.00 C -ATOM 180 HG21 ILE B 5 1.066 4.756 5.480 1.00 0.00 H -ATOM 181 HG22 ILE B 5 0.770 5.292 3.868 1.00 0.00 H -ATOM 182 HG23 ILE B 5 0.965 6.507 5.168 1.00 0.00 H -ATOM 183 CG1 ILE B 5 -1.749 6.644 4.611 1.00 0.00 C -ATOM 184 HG12 ILE B 5 -1.383 7.357 5.337 1.00 0.00 H -ATOM 185 HG13 ILE B 5 -1.500 6.900 3.578 1.00 0.00 H -ATOM 186 CD1 ILE B 5 -3.264 6.417 4.638 1.00 0.00 C -ATOM 187 HD11 ILE B 5 -3.715 6.224 5.604 1.00 0.00 H -ATOM 188 HD12 ILE B 5 -3.796 7.312 4.382 1.00 0.00 H -ATOM 189 HD13 ILE B 5 -3.548 5.565 3.925 1.00 0.00 H -ATOM 190 C ILE B 5 -1.304 4.084 2.823 1.00 0.00 C -ATOM 191 O ILE B 5 -0.183 4.011 2.222 1.00 0.00 O -ATOM 192 OXT ILE B 5 -2.362 4.070 2.236 1.00 0.00 O +ATOM 95 N ILE B 1 4.335 -6.004 -4.068 1.00 0.00 N +ATOM 96 H ILE B 1 5.010 -6.736 -3.984 1.00 0.00 H +ATOM 97 H2 ILE B 1 4.234 -5.538 -3.162 1.00 0.00 H +ATOM 98 H3 ILE B 1 4.614 -5.385 -4.843 1.00 0.00 H +ATOM 99 CA ILE B 1 2.940 -6.528 -4.367 1.00 0.00 C +ATOM 100 HA ILE B 1 2.833 -6.836 -5.448 1.00 0.00 H +ATOM 101 CB ILE B 1 2.701 -7.749 -3.425 1.00 0.00 C +ATOM 102 HB ILE B 1 3.475 -8.482 -3.584 1.00 0.00 H +ATOM 103 CG2 ILE B 1 2.818 -7.414 -1.929 1.00 0.00 C +ATOM 104 HG21 ILE B 1 1.994 -6.750 -1.630 1.00 0.00 H +ATOM 105 HG22 ILE B 1 2.763 -8.385 -1.350 1.00 0.00 H +ATOM 106 HG23 ILE B 1 3.836 -7.084 -1.752 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.314 -8.381 -3.632 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.548 -7.602 -3.403 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.150 -9.216 -2.927 1.00 0.00 H +ATOM 110 CD1 ILE B 1 1.178 -8.901 -5.053 1.00 0.00 C +ATOM 111 HD11 ILE B 1 0.278 -9.552 -5.112 1.00 0.00 H +ATOM 112 HD12 ILE B 1 1.152 -8.137 -5.756 1.00 0.00 H +ATOM 113 HD13 ILE B 1 1.990 -9.625 -5.300 1.00 0.00 H +ATOM 114 C ILE B 1 1.978 -5.354 -4.120 1.00 0.00 C +ATOM 115 O ILE B 1 2.306 -4.574 -3.235 1.00 0.00 O +ATOM 116 N ILE B 2 0.926 -5.192 -4.958 1.00 0.00 N +ATOM 117 H ILE B 2 0.810 -5.856 -5.731 1.00 0.00 H +ATOM 118 CA ILE B 2 0.083 -4.066 -4.906 1.00 0.00 C +ATOM 119 HA ILE B 2 0.714 -3.159 -4.747 1.00 0.00 H +ATOM 120 CB ILE B 2 -0.566 -3.883 -6.269 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.604 -4.801 -6.821 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -1.972 -3.353 -6.175 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -1.969 -2.274 -5.985 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.457 -3.590 -7.146 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.663 -3.924 -5.491 1.00 0.00 H +ATOM 126 CG1 ILE B 2 0.297 -2.903 -7.156 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -0.236 -2.725 -8.086 1.00 0.00 H +ATOM 128 HG13 ILE B 2 0.401 -1.945 -6.682 1.00 0.00 H +ATOM 129 CD1 ILE B 2 1.741 -3.315 -7.475 1.00 0.00 C +ATOM 130 HD11 ILE B 2 1.663 -4.247 -8.084 1.00 0.00 H +ATOM 131 HD12 ILE B 2 2.272 -2.535 -8.064 1.00 0.00 H +ATOM 132 HD13 ILE B 2 2.214 -3.599 -6.566 1.00 0.00 H +ATOM 133 C ILE B 2 -0.816 -4.020 -3.617 1.00 0.00 C +ATOM 134 O ILE B 2 -1.246 -5.026 -3.111 1.00 0.00 O +ATOM 135 N ILE B 3 -1.132 -2.834 -3.056 1.00 0.00 N +ATOM 136 H ILE B 3 -1.324 -2.817 -2.048 1.00 0.00 H +ATOM 137 CA ILE B 3 -0.761 -1.489 -3.603 1.00 0.00 C +ATOM 138 HA ILE B 3 -0.548 -1.619 -4.671 1.00 0.00 H +ATOM 139 CB ILE B 3 -2.035 -0.607 -3.491 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.844 -1.219 -3.904 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -2.351 -0.352 -2.055 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.124 0.395 -1.896 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -2.663 -1.256 -1.487 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -1.544 0.033 -1.452 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -1.916 0.770 -4.171 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -2.829 1.306 -4.042 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -1.124 1.409 -3.822 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -1.752 0.552 -5.725 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -2.519 -0.083 -6.124 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -1.859 1.533 -6.211 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -0.765 0.091 -5.960 1.00 0.00 H +ATOM 152 C ILE B 3 0.452 -0.909 -2.908 1.00 0.00 C +ATOM 153 O ILE B 3 0.612 -1.234 -1.739 1.00 0.00 O +ATOM 154 N ILE B 4 1.253 -0.089 -3.561 1.00 0.00 N +ATOM 155 H ILE B 4 0.772 0.354 -4.396 1.00 0.00 H +ATOM 156 CA ILE B 4 2.258 0.785 -2.972 1.00 0.00 C +ATOM 157 HA ILE B 4 2.382 0.665 -1.885 1.00 0.00 H +ATOM 158 CB ILE B 4 3.611 0.445 -3.659 1.00 0.00 C +ATOM 159 HB ILE B 4 3.485 0.506 -4.737 1.00 0.00 H +ATOM 160 CG2 ILE B 4 4.700 1.403 -3.154 1.00 0.00 C +ATOM 161 HG21 ILE B 4 4.845 1.444 -2.098 1.00 0.00 H +ATOM 162 HG22 ILE B 4 5.626 1.054 -3.685 1.00 0.00 H +ATOM 163 HG23 ILE B 4 4.566 2.434 -3.519 1.00 0.00 H +ATOM 164 CG1 ILE B 4 3.915 -1.000 -3.338 1.00 0.00 C +ATOM 165 HG12 ILE B 4 4.975 -1.054 -3.128 1.00 0.00 H +ATOM 166 HG13 ILE B 4 3.430 -1.385 -2.467 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.571 -1.899 -4.498 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.195 -1.624 -5.335 1.00 0.00 H +ATOM 169 HD12 ILE B 4 3.778 -2.947 -4.197 1.00 0.00 H +ATOM 170 HD13 ILE B 4 2.512 -1.802 -4.788 1.00 0.00 H +ATOM 171 C ILE B 4 1.765 2.234 -3.243 1.00 0.00 C +ATOM 172 O ILE B 4 1.362 2.446 -4.381 1.00 0.00 O +ATOM 173 N ILE B 5 1.739 3.109 -2.236 1.00 0.00 N +ATOM 174 H ILE B 5 2.437 2.964 -1.549 1.00 0.00 H +ATOM 175 CA ILE B 5 0.489 3.797 -1.819 1.00 0.00 C +ATOM 176 HA ILE B 5 0.836 4.371 -0.991 1.00 0.00 H +ATOM 177 CB ILE B 5 -0.029 4.805 -2.841 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.632 5.480 -2.231 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.944 5.634 -3.648 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.400 4.942 -4.414 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.380 6.322 -4.262 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.760 6.077 -2.966 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.173 4.214 -3.769 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -0.627 3.721 -4.582 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.717 3.533 -3.190 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.184 5.151 -4.438 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -1.730 5.753 -5.212 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -2.896 4.527 -4.903 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -2.681 5.746 -3.636 1.00 0.00 H +ATOM 190 C ILE B 5 -0.514 2.888 -1.154 1.00 0.00 C +ATOM 191 O ILE B 5 -0.073 1.771 -0.840 1.00 0.00 O +ATOM 192 OXT ILE B 5 -1.605 3.349 -0.770 1.00 0.00 O TER 193 ILE B 5 -ATOM 194 N LEU C 1 -0.432 6.033 0.295 1.00 0.00 N -ATOM 195 H LEU C 1 0.536 6.066 0.216 1.00 0.00 H -ATOM 196 H2 LEU C 1 -0.505 5.258 1.063 1.00 0.00 H -ATOM 197 H3 LEU C 1 -0.919 6.869 0.581 1.00 0.00 H -ATOM 198 CA LEU C 1 -1.053 5.378 -0.880 1.00 0.00 C -ATOM 199 HA LEU C 1 -2.139 5.380 -0.814 1.00 0.00 H -ATOM 200 CB LEU C 1 -0.770 6.008 -2.232 1.00 0.00 C -ATOM 201 HB2 LEU C 1 -1.127 7.020 -2.170 1.00 0.00 H -ATOM 202 HB3 LEU C 1 0.240 5.849 -2.561 1.00 0.00 H -ATOM 203 CG LEU C 1 -1.666 5.493 -3.420 1.00 0.00 C -ATOM 204 HG LEU C 1 -1.765 6.242 -4.171 1.00 0.00 H -ATOM 205 CD1 LEU C 1 -0.986 4.258 -4.104 1.00 0.00 C -ATOM 206 HD11 LEU C 1 -1.011 3.407 -3.489 1.00 0.00 H -ATOM 207 HD12 LEU C 1 -1.591 4.004 -4.946 1.00 0.00 H -ATOM 208 HD13 LEU C 1 0.091 4.500 -4.523 1.00 0.00 H -ATOM 209 CD2 LEU C 1 -3.058 5.071 -3.040 1.00 0.00 C -ATOM 210 HD21 LEU C 1 -3.581 5.886 -2.711 1.00 0.00 H -ATOM 211 HD22 LEU C 1 -3.497 4.567 -3.870 1.00 0.00 H -ATOM 212 HD23 LEU C 1 -2.936 4.261 -2.310 1.00 0.00 H -ATOM 213 C LEU C 1 -0.646 3.910 -0.850 1.00 0.00 C -ATOM 214 O LEU C 1 -1.460 3.077 -0.412 1.00 0.00 O -ATOM 215 N LEU C 2 0.610 3.611 -1.233 1.00 0.00 N -ATOM 216 H LEU C 2 1.210 4.321 -1.675 1.00 0.00 H -ATOM 217 CA LEU C 2 1.409 2.741 -0.375 1.00 0.00 C -ATOM 218 HA LEU C 2 1.049 2.817 0.617 1.00 0.00 H -ATOM 219 CB LEU C 2 1.261 1.299 -0.933 1.00 0.00 C -ATOM 220 HB2 LEU C 2 0.227 1.193 -1.202 1.00 0.00 H -ATOM 221 HB3 LEU C 2 1.836 1.132 -1.834 1.00 0.00 H -ATOM 222 CG LEU C 2 1.460 0.275 0.185 1.00 0.00 C -ATOM 223 HG LEU C 2 2.375 0.511 0.693 1.00 0.00 H -ATOM 224 CD1 LEU C 2 0.301 0.243 1.257 1.00 0.00 C -ATOM 225 HD11 LEU C 2 -0.600 0.133 0.648 1.00 0.00 H -ATOM 226 HD12 LEU C 2 0.464 -0.597 1.937 1.00 0.00 H -ATOM 227 HD13 LEU C 2 0.286 1.114 1.801 1.00 0.00 H -ATOM 228 CD2 LEU C 2 1.560 -1.149 -0.416 1.00 0.00 C -ATOM 229 HD21 LEU C 2 2.361 -0.954 -1.065 1.00 0.00 H -ATOM 230 HD22 LEU C 2 2.003 -1.924 0.291 1.00 0.00 H -ATOM 231 HD23 LEU C 2 0.726 -1.395 -1.016 1.00 0.00 H -ATOM 232 C LEU C 2 2.837 3.196 -0.286 1.00 0.00 C -ATOM 233 O LEU C 2 3.370 3.631 -1.285 1.00 0.00 O -ATOM 234 N LEU C 3 3.337 3.156 0.953 1.00 0.00 N -ATOM 235 H LEU C 3 2.734 2.838 1.732 1.00 0.00 H -ATOM 236 CA LEU C 3 4.752 3.309 1.265 1.00 0.00 C -ATOM 237 HA LEU C 3 5.165 3.889 0.489 1.00 0.00 H -ATOM 238 CB LEU C 3 4.908 3.991 2.605 1.00 0.00 C -ATOM 239 HB2 LEU C 3 4.297 3.506 3.386 1.00 0.00 H -ATOM 240 HB3 LEU C 3 5.934 3.711 2.855 1.00 0.00 H -ATOM 241 CG LEU C 3 4.786 5.547 2.563 1.00 0.00 C -ATOM 242 HG LEU C 3 5.408 5.872 1.732 1.00 0.00 H -ATOM 243 CD1 LEU C 3 3.408 6.079 2.384 1.00 0.00 C -ATOM 244 HD11 LEU C 3 2.862 5.566 3.098 1.00 0.00 H -ATOM 245 HD12 LEU C 3 3.420 7.137 2.448 1.00 0.00 H -ATOM 246 HD13 LEU C 3 3.066 5.833 1.383 1.00 0.00 H -ATOM 247 CD2 LEU C 3 5.465 6.277 3.695 1.00 0.00 C -ATOM 248 HD21 LEU C 3 4.889 5.986 4.598 1.00 0.00 H -ATOM 249 HD22 LEU C 3 6.551 5.828 3.697 1.00 0.00 H -ATOM 250 HD23 LEU C 3 5.259 7.369 3.591 1.00 0.00 H -ATOM 251 C LEU C 3 5.585 1.969 1.074 1.00 0.00 C -ATOM 252 O LEU C 3 6.649 1.813 1.595 1.00 0.00 O -ATOM 253 N LEU C 4 5.034 1.001 0.346 1.00 0.00 N -ATOM 254 H LEU C 4 4.106 1.088 0.095 1.00 0.00 H -ATOM 255 CA LEU C 4 5.679 -0.273 -0.064 1.00 0.00 C -ATOM 256 HA LEU C 4 6.836 -0.063 -0.009 1.00 0.00 H -ATOM 257 CB LEU C 4 5.156 -1.305 1.033 1.00 0.00 C -ATOM 258 HB2 LEU C 4 5.513 -1.009 2.041 1.00 0.00 H -ATOM 259 HB3 LEU C 4 4.070 -1.285 0.967 1.00 0.00 H -ATOM 260 CG LEU C 4 5.695 -2.749 1.024 1.00 0.00 C -ATOM 261 HG LEU C 4 6.536 -2.890 0.412 1.00 0.00 H -ATOM 262 CD1 LEU C 4 6.005 -3.232 2.459 1.00 0.00 C -ATOM 263 HD11 LEU C 4 5.143 -2.990 3.113 1.00 0.00 H -ATOM 264 HD12 LEU C 4 6.185 -4.324 2.619 1.00 0.00 H -ATOM 265 HD13 LEU C 4 6.884 -2.618 2.915 1.00 0.00 H -ATOM 266 CD2 LEU C 4 4.605 -3.851 0.658 1.00 0.00 C -ATOM 267 HD21 LEU C 4 4.534 -3.774 -0.457 1.00 0.00 H -ATOM 268 HD22 LEU C 4 5.052 -4.806 0.892 1.00 0.00 H -ATOM 269 HD23 LEU C 4 3.641 -3.649 1.106 1.00 0.00 H -ATOM 270 C LEU C 4 5.342 -0.612 -1.509 1.00 0.00 C -ATOM 271 O LEU C 4 5.661 -1.781 -1.866 1.00 0.00 O -ATOM 272 N LEU C 5 4.870 0.307 -2.337 1.00 0.00 N -ATOM 273 H LEU C 5 4.680 1.187 -1.856 1.00 0.00 H -ATOM 274 CA LEU C 5 4.466 0.300 -3.781 1.00 0.00 C -ATOM 275 HA LEU C 5 3.927 1.206 -3.958 1.00 0.00 H -ATOM 276 CB LEU C 5 5.721 0.499 -4.607 1.00 0.00 C -ATOM 277 HB2 LEU C 5 6.330 -0.448 -4.602 1.00 0.00 H -ATOM 278 HB3 LEU C 5 5.348 0.779 -5.622 1.00 0.00 H -ATOM 279 CG LEU C 5 6.745 1.500 -4.132 1.00 0.00 C -ATOM 280 HG LEU C 5 7.337 1.107 -3.250 1.00 0.00 H -ATOM 281 CD1 LEU C 5 7.657 1.698 -5.262 1.00 0.00 C -ATOM 282 HD11 LEU C 5 7.254 2.255 -6.084 1.00 0.00 H -ATOM 283 HD12 LEU C 5 8.529 2.293 -4.837 1.00 0.00 H -ATOM 284 HD13 LEU C 5 8.034 0.686 -5.611 1.00 0.00 H -ATOM 285 CD2 LEU C 5 6.151 2.871 -3.769 1.00 0.00 C -ATOM 286 HD21 LEU C 5 6.230 3.012 -2.664 1.00 0.00 H -ATOM 287 HD22 LEU C 5 6.799 3.774 -4.191 1.00 0.00 H -ATOM 288 HD23 LEU C 5 5.108 2.874 -4.000 1.00 0.00 H -ATOM 289 C LEU C 5 3.510 -0.807 -4.241 1.00 0.00 C -ATOM 290 O LEU C 5 2.445 -1.005 -3.700 1.00 0.00 O -ATOM 291 OXT LEU C 5 3.846 -1.437 -5.320 1.00 0.00 O +ATOM 194 N LEU C 1 0.459 -0.178 0.784 1.00 0.00 N +ATOM 195 H LEU C 1 0.552 0.655 1.373 1.00 0.00 H +ATOM 196 H2 LEU C 1 0.060 0.053 -0.132 1.00 0.00 H +ATOM 197 H3 LEU C 1 1.382 -0.579 0.616 1.00 0.00 H +ATOM 198 CA LEU C 1 -0.348 -1.137 1.519 1.00 0.00 C +ATOM 199 HA LEU C 1 0.182 -1.415 2.415 1.00 0.00 H +ATOM 200 CB LEU C 1 -1.632 -0.437 2.050 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.264 0.526 2.351 1.00 0.00 H +ATOM 202 HB3 LEU C 1 -2.422 -0.553 1.249 1.00 0.00 H +ATOM 203 CG LEU C 1 -2.034 -1.180 3.349 1.00 0.00 C +ATOM 204 HG LEU C 1 -2.050 -2.282 3.219 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -1.102 -0.915 4.576 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -1.133 0.112 4.808 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.375 -1.558 5.393 1.00 0.00 H +ATOM 208 HD13 LEU C 1 -0.094 -1.197 4.362 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.453 -0.732 3.775 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -4.196 -0.943 2.992 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.780 -1.355 4.665 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -3.384 0.332 4.083 1.00 0.00 H +ATOM 213 C LEU C 1 -0.648 -2.406 0.752 1.00 0.00 C +ATOM 214 O LEU C 1 -1.750 -2.584 0.224 1.00 0.00 O +ATOM 215 N LEU C 2 0.267 -3.411 0.832 1.00 0.00 N +ATOM 216 H LEU C 2 -0.047 -4.222 0.328 1.00 0.00 H +ATOM 217 CA LEU C 2 1.608 -3.571 1.266 1.00 0.00 C +ATOM 218 HA LEU C 2 1.725 -4.558 1.697 1.00 0.00 H +ATOM 219 CB LEU C 2 2.605 -3.518 0.006 1.00 0.00 C +ATOM 220 HB2 LEU C 2 2.413 -4.354 -0.614 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.478 -2.635 -0.605 1.00 0.00 H +ATOM 222 CG LEU C 2 4.143 -3.707 0.373 1.00 0.00 C +ATOM 223 HG LEU C 2 4.547 -2.956 0.984 1.00 0.00 H +ATOM 224 CD1 LEU C 2 4.329 -5.082 1.066 1.00 0.00 C +ATOM 225 HD11 LEU C 2 3.810 -5.845 0.599 1.00 0.00 H +ATOM 226 HD12 LEU C 2 5.427 -5.259 0.963 1.00 0.00 H +ATOM 227 HD13 LEU C 2 4.134 -5.030 2.089 1.00 0.00 H +ATOM 228 CD2 LEU C 2 5.079 -3.732 -0.811 1.00 0.00 C +ATOM 229 HD21 LEU C 2 5.059 -2.821 -1.322 1.00 0.00 H +ATOM 230 HD22 LEU C 2 6.102 -3.890 -0.494 1.00 0.00 H +ATOM 231 HD23 LEU C 2 4.670 -4.537 -1.396 1.00 0.00 H +ATOM 232 C LEU C 2 2.089 -2.671 2.393 1.00 0.00 C +ATOM 233 O LEU C 2 2.345 -1.501 2.192 1.00 0.00 O +ATOM 234 N LEU C 3 2.250 -3.248 3.600 1.00 0.00 N +ATOM 235 H LEU C 3 1.981 -4.209 3.783 1.00 0.00 H +ATOM 236 CA LEU C 3 2.876 -2.450 4.703 1.00 0.00 C +ATOM 237 HA LEU C 3 2.255 -1.548 4.873 1.00 0.00 H +ATOM 238 CB LEU C 3 2.889 -3.219 6.038 1.00 0.00 C +ATOM 239 HB2 LEU C 3 3.253 -4.247 5.927 1.00 0.00 H +ATOM 240 HB3 LEU C 3 3.592 -2.741 6.715 1.00 0.00 H +ATOM 241 CG LEU C 3 1.458 -3.315 6.651 1.00 0.00 C +ATOM 242 HG LEU C 3 0.981 -2.352 6.577 1.00 0.00 H +ATOM 243 CD1 LEU C 3 0.596 -4.268 5.808 1.00 0.00 C +ATOM 244 HD11 LEU C 3 1.216 -5.154 5.456 1.00 0.00 H +ATOM 245 HD12 LEU C 3 -0.241 -4.673 6.329 1.00 0.00 H +ATOM 246 HD13 LEU C 3 0.189 -3.641 5.010 1.00 0.00 H +ATOM 247 CD2 LEU C 3 1.552 -3.660 8.083 1.00 0.00 C +ATOM 248 HD21 LEU C 3 2.080 -4.653 8.217 1.00 0.00 H +ATOM 249 HD22 LEU C 3 2.043 -2.808 8.483 1.00 0.00 H +ATOM 250 HD23 LEU C 3 0.544 -3.702 8.492 1.00 0.00 H +ATOM 251 C LEU C 3 4.293 -1.985 4.237 1.00 0.00 C +ATOM 252 O LEU C 3 5.064 -2.845 3.896 1.00 0.00 O +ATOM 253 N LEU C 4 4.471 -0.685 4.093 1.00 0.00 N +ATOM 254 H LEU C 4 3.841 -0.133 4.652 1.00 0.00 H +ATOM 255 CA LEU C 4 5.618 -0.044 3.384 1.00 0.00 C +ATOM 256 HA LEU C 4 6.492 0.042 3.977 1.00 0.00 H +ATOM 257 CB LEU C 4 5.953 -0.678 2.042 1.00 0.00 C +ATOM 258 HB2 LEU C 4 6.616 -1.531 2.170 1.00 0.00 H +ATOM 259 HB3 LEU C 4 5.043 -1.014 1.645 1.00 0.00 H +ATOM 260 CG LEU C 4 6.571 0.314 1.086 1.00 0.00 C +ATOM 261 HG LEU C 4 5.862 1.121 0.861 1.00 0.00 H +ATOM 262 CD1 LEU C 4 7.842 0.981 1.592 1.00 0.00 C +ATOM 263 HD11 LEU C 4 8.598 0.139 1.665 1.00 0.00 H +ATOM 264 HD12 LEU C 4 8.291 1.669 0.850 1.00 0.00 H +ATOM 265 HD13 LEU C 4 7.680 1.406 2.581 1.00 0.00 H +ATOM 266 CD2 LEU C 4 6.791 -0.263 -0.353 1.00 0.00 C +ATOM 267 HD21 LEU C 4 5.828 -0.506 -0.812 1.00 0.00 H +ATOM 268 HD22 LEU C 4 7.375 0.390 -0.984 1.00 0.00 H +ATOM 269 HD23 LEU C 4 7.466 -1.113 -0.328 1.00 0.00 H +ATOM 270 C LEU C 4 5.081 1.446 3.206 1.00 0.00 C +ATOM 271 O LEU C 4 5.626 2.368 3.821 1.00 0.00 O +ATOM 272 N LEU C 5 3.936 1.567 2.515 1.00 0.00 N +ATOM 273 H LEU C 5 3.461 0.718 2.259 1.00 0.00 H +ATOM 274 CA LEU C 5 3.226 2.784 2.345 1.00 0.00 C +ATOM 275 HA LEU C 5 3.703 3.506 2.982 1.00 0.00 H +ATOM 276 CB LEU C 5 3.233 3.282 0.836 1.00 0.00 C +ATOM 277 HB2 LEU C 5 3.486 2.424 0.239 1.00 0.00 H +ATOM 278 HB3 LEU C 5 2.262 3.650 0.553 1.00 0.00 H +ATOM 279 CG LEU C 5 4.245 4.469 0.597 1.00 0.00 C +ATOM 280 HG LEU C 5 3.891 5.317 1.233 1.00 0.00 H +ATOM 281 CD1 LEU C 5 5.701 4.319 1.029 1.00 0.00 C +ATOM 282 HD11 LEU C 5 6.067 3.304 0.790 1.00 0.00 H +ATOM 283 HD12 LEU C 5 6.388 5.089 0.620 1.00 0.00 H +ATOM 284 HD13 LEU C 5 5.860 4.441 2.108 1.00 0.00 H +ATOM 285 CD2 LEU C 5 4.304 4.891 -0.897 1.00 0.00 C +ATOM 286 HD21 LEU C 5 3.368 5.316 -1.185 1.00 0.00 H +ATOM 287 HD22 LEU C 5 5.123 5.608 -1.096 1.00 0.00 H +ATOM 288 HD23 LEU C 5 4.431 4.064 -1.601 1.00 0.00 H +ATOM 289 C LEU C 5 1.756 2.713 2.950 1.00 0.00 C +ATOM 290 O LEU C 5 1.074 1.816 2.469 1.00 0.00 O +ATOM 291 OXT LEU C 5 1.420 3.633 3.717 1.00 0.00 O TER 292 LEU C 5 ENDMDL MODEL 3 -ATOM 1 N HIS A 1 -2.808 1.434 1.450 1.00 0.00 N -ATOM 2 H HIS A 1 -2.461 1.246 0.503 1.00 0.00 H -ATOM 3 H2 HIS A 1 -2.437 0.785 2.148 1.00 0.00 H -ATOM 4 H3 HIS A 1 -2.340 2.301 1.785 1.00 0.00 H -ATOM 5 CA HIS A 1 -4.184 1.771 1.481 1.00 0.00 C -ATOM 6 HA HIS A 1 -4.209 2.786 1.046 1.00 0.00 H -ATOM 7 CB HIS A 1 -4.600 1.855 2.910 1.00 0.00 C -ATOM 8 HB2 HIS A 1 -4.818 0.834 3.181 1.00 0.00 H -ATOM 9 HB3 HIS A 1 -3.862 2.296 3.535 1.00 0.00 H -ATOM 10 CG HIS A 1 -5.821 2.903 3.062 1.00 0.00 C -ATOM 11 ND1 HIS A 1 -6.725 3.343 2.095 1.00 0.00 N -ATOM 12 HD1 HIS A 1 -6.944 2.944 1.150 1.00 0.00 H -ATOM 13 CE1 HIS A 1 -7.638 4.245 2.622 1.00 0.00 C -ATOM 14 HE1 HIS A 1 -8.429 4.667 2.041 1.00 0.00 H -ATOM 15 NE2 HIS A 1 -7.277 4.483 3.903 1.00 0.00 N -ATOM 16 HE2 HIS A 1 -7.775 5.102 4.586 1.00 0.00 H -ATOM 17 CD2 HIS A 1 -6.245 3.591 4.213 1.00 0.00 C -ATOM 18 HD2 HIS A 1 -5.744 3.554 5.189 1.00 0.00 H -ATOM 19 C HIS A 1 -4.986 0.703 0.671 1.00 0.00 C -ATOM 20 O HIS A 1 -5.915 1.138 0.019 1.00 0.00 O -ATOM 21 N HIS A 2 -4.748 -0.636 0.808 1.00 0.00 N -ATOM 22 H HIS A 2 -3.954 -0.977 1.361 1.00 0.00 H -ATOM 23 CA HIS A 2 -5.263 -1.699 -0.040 1.00 0.00 C -ATOM 24 HA HIS A 2 -4.873 -2.630 0.371 1.00 0.00 H -ATOM 25 CB HIS A 2 -6.741 -1.889 0.092 1.00 0.00 C -ATOM 26 HB2 HIS A 2 -6.952 -1.834 1.155 1.00 0.00 H -ATOM 27 HB3 HIS A 2 -7.265 -1.020 -0.447 1.00 0.00 H -ATOM 28 CG HIS A 2 -7.315 -3.227 -0.449 1.00 0.00 C -ATOM 29 ND1 HIS A 2 -8.648 -3.488 -0.654 1.00 0.00 N -ATOM 30 HD1 HIS A 2 -9.382 -2.851 -0.396 1.00 0.00 H -ATOM 31 CE1 HIS A 2 -8.830 -4.765 -1.092 1.00 0.00 C -ATOM 32 HE1 HIS A 2 -9.844 -5.273 -1.257 1.00 0.00 H -ATOM 33 NE2 HIS A 2 -7.623 -5.367 -1.113 1.00 0.00 N -ATOM 34 HE2 HIS A 2 -7.551 -6.340 -1.416 1.00 0.00 H -ATOM 35 CD2 HIS A 2 -6.668 -4.410 -0.665 1.00 0.00 C -ATOM 36 HD2 HIS A 2 -5.633 -4.616 -0.489 1.00 0.00 H -ATOM 37 C HIS A 2 -4.870 -1.599 -1.501 1.00 0.00 C -ATOM 38 O HIS A 2 -4.347 -2.587 -2.008 1.00 0.00 O -ATOM 39 N HIS A 3 -4.923 -0.459 -2.210 1.00 0.00 N -ATOM 40 H HIS A 3 -5.400 0.339 -1.753 1.00 0.00 H -ATOM 41 CA HIS A 3 -3.925 -0.147 -3.184 1.00 0.00 C -ATOM 42 HA HIS A 3 -3.880 -0.896 -3.964 1.00 0.00 H -ATOM 43 CB HIS A 3 -4.301 1.229 -3.894 1.00 0.00 C -ATOM 44 HB2 HIS A 3 -5.236 1.571 -3.460 1.00 0.00 H -ATOM 45 HB3 HIS A 3 -3.556 2.043 -3.739 1.00 0.00 H -ATOM 46 CG HIS A 3 -4.429 1.142 -5.373 1.00 0.00 C -ATOM 47 ND1 HIS A 3 -3.362 1.337 -6.234 1.00 0.00 N -ATOM 48 HD1 HIS A 3 -2.392 1.540 -5.982 1.00 0.00 H -ATOM 49 CE1 HIS A 3 -3.762 1.135 -7.507 1.00 0.00 C -ATOM 50 HE1 HIS A 3 -3.127 1.329 -8.386 1.00 0.00 H -ATOM 51 NE2 HIS A 3 -5.015 0.658 -7.509 1.00 0.00 N -ATOM 52 HE2 HIS A 3 -5.605 0.500 -8.343 1.00 0.00 H -ATOM 53 CD2 HIS A 3 -5.475 0.801 -6.198 1.00 0.00 C -ATOM 54 HD2 HIS A 3 -6.556 0.777 -5.920 1.00 0.00 H -ATOM 55 C HIS A 3 -2.668 -0.129 -2.297 1.00 0.00 C -ATOM 56 O HIS A 3 -2.765 0.495 -1.250 1.00 0.00 O -ATOM 57 N HIS A 4 -1.574 -0.879 -2.567 1.00 0.00 N -ATOM 58 H HIS A 4 -1.081 -1.073 -1.777 1.00 0.00 H -ATOM 59 CA HIS A 4 -0.766 -1.073 -3.741 1.00 0.00 C -ATOM 60 HA HIS A 4 0.165 -1.503 -3.386 1.00 0.00 H -ATOM 61 CB HIS A 4 -1.310 -2.108 -4.732 1.00 0.00 C -ATOM 62 HB2 HIS A 4 -1.615 -2.949 -4.239 1.00 0.00 H -ATOM 63 HB3 HIS A 4 -2.127 -1.665 -5.369 1.00 0.00 H -ATOM 64 CG HIS A 4 -0.260 -2.655 -5.718 1.00 0.00 C -ATOM 65 ND1 HIS A 4 -0.058 -2.290 -7.029 1.00 0.00 N -ATOM 66 HD1 HIS A 4 -0.610 -1.543 -7.545 1.00 0.00 H -ATOM 67 CE1 HIS A 4 1.270 -2.589 -7.374 1.00 0.00 C -ATOM 68 HE1 HIS A 4 1.814 -2.266 -8.273 1.00 0.00 H -ATOM 69 NE2 HIS A 4 1.878 -3.139 -6.282 1.00 0.00 N -ATOM 70 HE2 HIS A 4 2.948 -3.063 -6.050 1.00 0.00 H -ATOM 71 CD2 HIS A 4 0.887 -3.205 -5.265 1.00 0.00 C -ATOM 72 HD2 HIS A 4 1.080 -3.383 -4.282 1.00 0.00 H -ATOM 73 C HIS A 4 -0.460 0.252 -4.432 1.00 0.00 C -ATOM 74 O HIS A 4 -1.311 1.165 -4.420 1.00 0.00 O -ATOM 75 N HIS A 5 0.681 0.444 -5.157 1.00 0.00 N -ATOM 76 H HIS A 5 1.424 -0.298 -5.078 1.00 0.00 H -ATOM 77 CA HIS A 5 0.748 1.360 -6.301 1.00 0.00 C -ATOM 78 HA HIS A 5 0.739 2.393 -5.884 1.00 0.00 H -ATOM 79 CB HIS A 5 2.130 1.263 -7.031 1.00 0.00 C -ATOM 80 HB2 HIS A 5 2.980 1.223 -6.371 1.00 0.00 H -ATOM 81 HB3 HIS A 5 2.267 0.318 -7.617 1.00 0.00 H -ATOM 82 CG HIS A 5 2.471 2.447 -7.899 1.00 0.00 C -ATOM 83 ND1 HIS A 5 1.585 3.152 -8.710 1.00 0.00 N -ATOM 84 HD1 HIS A 5 0.581 2.919 -8.779 1.00 0.00 H -ATOM 85 CE1 HIS A 5 2.176 4.284 -9.183 1.00 0.00 C -ATOM 86 HE1 HIS A 5 1.883 5.045 -9.897 1.00 0.00 H -ATOM 87 NE2 HIS A 5 3.400 4.329 -8.653 1.00 0.00 N -ATOM 88 HE2 HIS A 5 4.115 5.039 -8.759 1.00 0.00 H -ATOM 89 CD2 HIS A 5 3.600 3.254 -7.853 1.00 0.00 C -ATOM 90 HD2 HIS A 5 4.423 2.960 -7.181 1.00 0.00 H -ATOM 91 C HIS A 5 -0.432 1.229 -7.277 1.00 0.00 C -ATOM 92 O HIS A 5 -0.858 2.194 -7.937 1.00 0.00 O -ATOM 93 OXT HIS A 5 -0.912 0.135 -7.448 1.00 0.00 O +ATOM 1 N HIS A 1 -7.198 -4.663 3.801 1.00 0.00 N +ATOM 2 H HIS A 1 -6.308 -4.764 4.301 1.00 0.00 H +ATOM 3 H2 HIS A 1 -7.146 -5.300 2.982 1.00 0.00 H +ATOM 4 H3 HIS A 1 -7.916 -5.062 4.413 1.00 0.00 H +ATOM 5 CA HIS A 1 -7.385 -3.261 3.384 1.00 0.00 C +ATOM 6 HA HIS A 1 -8.410 -2.991 3.216 1.00 0.00 H +ATOM 7 CB HIS A 1 -7.149 -2.247 4.503 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -6.076 -2.347 4.751 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -7.308 -1.265 4.040 1.00 0.00 H +ATOM 10 CG HIS A 1 -7.890 -2.316 5.786 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -9.237 -2.160 6.017 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -9.901 -1.758 5.374 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -9.420 -2.028 7.368 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -10.367 -1.668 7.857 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -8.248 -2.084 7.966 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -8.046 -2.031 8.967 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -7.265 -2.265 6.988 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.238 -2.212 7.177 1.00 0.00 H +ATOM 19 C HIS A 1 -6.404 -2.890 2.248 1.00 0.00 C +ATOM 20 O HIS A 1 -5.306 -3.368 2.212 1.00 0.00 O +ATOM 21 N HIS A 2 -6.772 -1.998 1.332 1.00 0.00 N +ATOM 22 H HIS A 2 -7.683 -1.609 1.427 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.896 -1.081 0.583 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.855 -1.220 0.926 1.00 0.00 H +ATOM 25 CB HIS A 2 -5.897 -1.527 -0.877 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.929 -1.547 -1.268 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -5.351 -0.821 -1.547 1.00 0.00 H +ATOM 28 CG HIS A 2 -5.357 -2.871 -1.179 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -4.136 -3.413 -0.855 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -3.593 -3.083 -0.023 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -3.918 -4.558 -1.525 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -3.144 -5.228 -1.261 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -4.924 -4.783 -2.399 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -4.913 -5.484 -3.157 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -5.769 -3.697 -2.244 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.669 -3.517 -2.855 1.00 0.00 H +ATOM 37 C HIS A 2 -6.084 0.353 0.959 1.00 0.00 C +ATOM 38 O HIS A 2 -6.512 0.551 2.124 1.00 0.00 O +ATOM 39 N HIS A 3 -5.524 1.274 0.181 1.00 0.00 N +ATOM 40 H HIS A 3 -5.247 1.020 -0.802 1.00 0.00 H +ATOM 41 CA HIS A 3 -5.046 2.599 0.732 1.00 0.00 C +ATOM 42 HA HIS A 3 -5.721 3.001 1.446 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.692 2.257 1.373 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -3.777 1.429 1.915 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -2.967 2.092 0.580 1.00 0.00 H +ATOM 46 CG HIS A 3 -3.020 3.229 2.338 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.548 4.172 3.148 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -4.542 4.354 3.185 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -2.520 4.703 3.916 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -2.595 5.500 4.695 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -1.388 4.094 3.497 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -0.511 4.213 3.990 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -1.712 3.172 2.615 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -0.970 2.551 2.176 1.00 0.00 H +ATOM 55 C HIS A 3 -4.897 3.623 -0.393 1.00 0.00 C +ATOM 56 O HIS A 3 -5.002 3.336 -1.577 1.00 0.00 O +ATOM 57 N HIS A 4 -4.563 4.842 0.079 1.00 0.00 N +ATOM 58 H HIS A 4 -4.588 4.923 1.077 1.00 0.00 H +ATOM 59 CA HIS A 4 -3.527 5.748 -0.464 1.00 0.00 C +ATOM 60 HA HIS A 4 -2.829 5.259 -1.142 1.00 0.00 H +ATOM 61 CB HIS A 4 -4.184 6.942 -1.254 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -4.901 6.585 -2.034 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -4.813 7.466 -0.551 1.00 0.00 H +ATOM 64 CG HIS A 4 -3.203 8.010 -1.815 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -2.402 8.894 -1.086 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -2.276 9.008 -0.049 1.00 0.00 H +ATOM 67 CE1 HIS A 4 -1.458 9.439 -1.901 1.00 0.00 C +ATOM 68 HE1 HIS A 4 -0.650 10.037 -1.641 1.00 0.00 H +ATOM 69 NE2 HIS A 4 -1.712 8.932 -3.134 1.00 0.00 N +ATOM 70 HE2 HIS A 4 -1.244 9.229 -3.942 1.00 0.00 H +ATOM 71 CD2 HIS A 4 -2.766 8.021 -3.147 1.00 0.00 C +ATOM 72 HD2 HIS A 4 -3.021 7.487 -4.029 1.00 0.00 H +ATOM 73 C HIS A 4 -2.597 6.248 0.668 1.00 0.00 C +ATOM 74 O HIS A 4 -3.188 6.645 1.659 1.00 0.00 O +ATOM 75 N HIS A 5 -1.265 6.220 0.549 1.00 0.00 N +ATOM 76 H HIS A 5 -0.917 5.426 -0.010 1.00 0.00 H +ATOM 77 CA HIS A 5 -0.326 6.918 1.315 1.00 0.00 C +ATOM 78 HA HIS A 5 -0.703 6.971 2.337 1.00 0.00 H +ATOM 79 CB HIS A 5 1.058 6.237 1.408 1.00 0.00 C +ATOM 80 HB2 HIS A 5 0.987 5.172 1.523 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.515 6.280 0.415 1.00 0.00 H +ATOM 82 CG HIS A 5 1.970 6.825 2.427 1.00 0.00 C +ATOM 83 ND1 HIS A 5 2.468 6.039 3.419 1.00 0.00 N +ATOM 84 HD1 HIS A 5 2.206 5.029 3.640 1.00 0.00 H +ATOM 85 CE1 HIS A 5 3.574 6.617 3.922 1.00 0.00 C +ATOM 86 HE1 HIS A 5 4.095 6.201 4.794 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.704 7.835 3.397 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.431 8.481 3.628 1.00 0.00 H +ATOM 89 CD2 HIS A 5 2.764 7.937 2.352 1.00 0.00 C +ATOM 90 HD2 HIS A 5 2.642 8.760 1.588 1.00 0.00 H +ATOM 91 C HIS A 5 -0.197 8.415 0.921 1.00 0.00 C +ATOM 92 O HIS A 5 0.624 8.702 0.052 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.124 9.173 1.289 1.00 0.00 O TER 94 HIS A 5 -ATOM 95 N ILE B 1 2.346 -3.988 5.330 1.00 0.00 N -ATOM 96 H ILE B 1 2.773 -3.054 5.332 1.00 0.00 H -ATOM 97 H2 ILE B 1 2.868 -4.489 6.019 1.00 0.00 H -ATOM 98 H3 ILE B 1 1.386 -3.667 5.620 1.00 0.00 H -ATOM 99 CA ILE B 1 2.136 -4.658 4.030 1.00 0.00 C -ATOM 100 HA ILE B 1 3.113 -4.646 3.503 1.00 0.00 H -ATOM 101 CB ILE B 1 1.802 -6.111 4.330 1.00 0.00 C -ATOM 102 HB ILE B 1 2.530 -6.489 5.036 1.00 0.00 H -ATOM 103 CG2 ILE B 1 0.446 -6.218 5.065 1.00 0.00 C -ATOM 104 HG21 ILE B 1 -0.452 -6.014 4.420 1.00 0.00 H -ATOM 105 HG22 ILE B 1 0.424 -7.208 5.560 1.00 0.00 H -ATOM 106 HG23 ILE B 1 0.321 -5.510 5.863 1.00 0.00 H -ATOM 107 CG1 ILE B 1 1.829 -7.040 3.132 1.00 0.00 C -ATOM 108 HG12 ILE B 1 0.946 -6.989 2.541 1.00 0.00 H -ATOM 109 HG13 ILE B 1 1.902 -8.028 3.476 1.00 0.00 H -ATOM 110 CD1 ILE B 1 3.032 -6.848 2.166 1.00 0.00 C -ATOM 111 HD11 ILE B 1 3.948 -7.018 2.700 1.00 0.00 H -ATOM 112 HD12 ILE B 1 3.045 -7.637 1.367 1.00 0.00 H -ATOM 113 HD13 ILE B 1 2.958 -5.816 1.722 1.00 0.00 H -ATOM 114 C ILE B 1 1.233 -3.824 3.192 1.00 0.00 C -ATOM 115 O ILE B 1 1.396 -2.609 3.144 1.00 0.00 O -ATOM 116 N ILE B 2 0.292 -4.381 2.422 1.00 0.00 N -ATOM 117 H ILE B 2 0.145 -5.371 2.584 1.00 0.00 H -ATOM 118 CA ILE B 2 -0.629 -3.678 1.523 1.00 0.00 C -ATOM 119 HA ILE B 2 -0.039 -2.986 0.959 1.00 0.00 H -ATOM 120 CB ILE B 2 -1.197 -4.653 0.524 1.00 0.00 C -ATOM 121 HB ILE B 2 -0.455 -5.500 0.452 1.00 0.00 H -ATOM 122 CG2 ILE B 2 -2.464 -5.388 1.082 1.00 0.00 C -ATOM 123 HG21 ILE B 2 -3.323 -4.792 1.176 1.00 0.00 H -ATOM 124 HG22 ILE B 2 -2.763 -6.120 0.316 1.00 0.00 H -ATOM 125 HG23 ILE B 2 -2.307 -5.871 2.063 1.00 0.00 H -ATOM 126 CG1 ILE B 2 -1.428 -4.093 -0.931 1.00 0.00 C -ATOM 127 HG12 ILE B 2 -2.194 -3.384 -0.987 1.00 0.00 H -ATOM 128 HG13 ILE B 2 -0.496 -3.588 -1.308 1.00 0.00 H -ATOM 129 CD1 ILE B 2 -1.615 -5.218 -1.901 1.00 0.00 C -ATOM 130 HD11 ILE B 2 -1.803 -4.776 -2.882 1.00 0.00 H -ATOM 131 HD12 ILE B 2 -0.770 -5.822 -1.933 1.00 0.00 H -ATOM 132 HD13 ILE B 2 -2.621 -5.627 -1.806 1.00 0.00 H -ATOM 133 C ILE B 2 -1.689 -2.828 2.221 1.00 0.00 C -ATOM 134 O ILE B 2 -2.271 -1.970 1.660 1.00 0.00 O -ATOM 135 N ILE B 3 -1.654 -2.985 3.517 1.00 0.00 N -ATOM 136 H ILE B 3 -1.123 -3.734 3.922 1.00 0.00 H -ATOM 137 CA ILE B 3 -1.934 -1.845 4.467 1.00 0.00 C -ATOM 138 HA ILE B 3 -1.941 -0.908 3.873 1.00 0.00 H -ATOM 139 CB ILE B 3 -3.326 -1.930 5.181 1.00 0.00 C -ATOM 140 HB ILE B 3 -3.359 -2.822 5.794 1.00 0.00 H -ATOM 141 CG2 ILE B 3 -3.573 -0.686 6.092 1.00 0.00 C -ATOM 142 HG21 ILE B 3 -3.679 0.158 5.405 1.00 0.00 H -ATOM 143 HG22 ILE B 3 -4.496 -0.670 6.742 1.00 0.00 H -ATOM 144 HG23 ILE B 3 -2.739 -0.630 6.803 1.00 0.00 H -ATOM 145 CG1 ILE B 3 -4.525 -1.763 4.208 1.00 0.00 C -ATOM 146 HG12 ILE B 3 -5.408 -1.287 4.748 1.00 0.00 H -ATOM 147 HG13 ILE B 3 -4.125 -1.121 3.405 1.00 0.00 H -ATOM 148 CD1 ILE B 3 -4.940 -3.186 3.600 1.00 0.00 C -ATOM 149 HD11 ILE B 3 -5.635 -2.995 2.799 1.00 0.00 H -ATOM 150 HD12 ILE B 3 -4.148 -3.826 3.240 1.00 0.00 H -ATOM 151 HD13 ILE B 3 -5.458 -3.776 4.390 1.00 0.00 H -ATOM 152 C ILE B 3 -0.796 -1.784 5.513 1.00 0.00 C -ATOM 153 O ILE B 3 -0.320 -2.853 5.867 1.00 0.00 O -ATOM 154 N ILE B 4 -0.278 -0.603 6.035 1.00 0.00 N -ATOM 155 H ILE B 4 0.261 -0.765 6.885 1.00 0.00 H -ATOM 156 CA ILE B 4 0.231 0.737 5.526 1.00 0.00 C -ATOM 157 HA ILE B 4 0.631 1.288 6.418 1.00 0.00 H -ATOM 158 CB ILE B 4 1.491 0.530 4.611 1.00 0.00 C -ATOM 159 HB ILE B 4 1.040 -0.088 3.792 1.00 0.00 H -ATOM 160 CG2 ILE B 4 1.964 1.832 3.974 1.00 0.00 C -ATOM 161 HG21 ILE B 4 2.248 2.495 4.799 1.00 0.00 H -ATOM 162 HG22 ILE B 4 2.802 1.703 3.327 1.00 0.00 H -ATOM 163 HG23 ILE B 4 1.152 2.270 3.422 1.00 0.00 H -ATOM 164 CG1 ILE B 4 2.647 -0.405 5.124 1.00 0.00 C -ATOM 165 HG12 ILE B 4 2.996 -0.082 6.103 1.00 0.00 H -ATOM 166 HG13 ILE B 4 2.163 -1.384 5.245 1.00 0.00 H -ATOM 167 CD1 ILE B 4 3.838 -0.593 4.114 1.00 0.00 C -ATOM 168 HD11 ILE B 4 4.431 0.338 4.120 1.00 0.00 H -ATOM 169 HD12 ILE B 4 4.419 -1.443 4.409 1.00 0.00 H -ATOM 170 HD13 ILE B 4 3.403 -0.888 3.148 1.00 0.00 H -ATOM 171 C ILE B 4 -0.793 1.686 4.862 1.00 0.00 C -ATOM 172 O ILE B 4 -1.713 1.289 4.143 1.00 0.00 O -ATOM 173 N ILE B 5 -0.756 2.947 5.232 1.00 0.00 N -ATOM 174 H ILE B 5 0.066 3.172 5.812 1.00 0.00 H -ATOM 175 CA ILE B 5 -1.558 3.949 4.576 1.00 0.00 C -ATOM 176 HA ILE B 5 -2.611 3.646 4.734 1.00 0.00 H -ATOM 177 CB ILE B 5 -1.282 5.323 5.209 1.00 0.00 C -ATOM 178 HB ILE B 5 -1.561 5.208 6.263 1.00 0.00 H -ATOM 179 CG2 ILE B 5 0.262 5.608 5.472 1.00 0.00 C -ATOM 180 HG21 ILE B 5 0.618 5.030 6.288 1.00 0.00 H -ATOM 181 HG22 ILE B 5 0.832 5.266 4.618 1.00 0.00 H -ATOM 182 HG23 ILE B 5 0.512 6.722 5.597 1.00 0.00 H -ATOM 183 CG1 ILE B 5 -2.157 6.429 4.589 1.00 0.00 C -ATOM 184 HG12 ILE B 5 -1.903 7.403 5.069 1.00 0.00 H -ATOM 185 HG13 ILE B 5 -1.977 6.498 3.549 1.00 0.00 H -ATOM 186 CD1 ILE B 5 -3.643 6.082 4.780 1.00 0.00 C -ATOM 187 HD11 ILE B 5 -3.839 5.833 5.864 1.00 0.00 H -ATOM 188 HD12 ILE B 5 -4.141 6.916 4.370 1.00 0.00 H -ATOM 189 HD13 ILE B 5 -3.847 5.172 4.172 1.00 0.00 H -ATOM 190 C ILE B 5 -1.381 4.035 3.090 1.00 0.00 C -ATOM 191 O ILE B 5 -0.300 4.058 2.510 1.00 0.00 O -ATOM 192 OXT ILE B 5 -2.409 4.086 2.357 1.00 0.00 O +ATOM 95 N ILE B 1 4.541 -6.222 -4.161 1.00 0.00 N +ATOM 96 H ILE B 1 5.108 -7.040 -4.280 1.00 0.00 H +ATOM 97 H2 ILE B 1 4.650 -5.972 -3.219 1.00 0.00 H +ATOM 98 H3 ILE B 1 4.874 -5.461 -4.750 1.00 0.00 H +ATOM 99 CA ILE B 1 3.116 -6.467 -4.338 1.00 0.00 C +ATOM 100 HA ILE B 1 3.051 -6.763 -5.425 1.00 0.00 H +ATOM 101 CB ILE B 1 2.624 -7.652 -3.523 1.00 0.00 C +ATOM 102 HB ILE B 1 3.261 -8.565 -3.764 1.00 0.00 H +ATOM 103 CG2 ILE B 1 2.696 -7.383 -1.997 1.00 0.00 C +ATOM 104 HG21 ILE B 1 1.874 -6.743 -1.731 1.00 0.00 H +ATOM 105 HG22 ILE B 1 2.596 -8.376 -1.512 1.00 0.00 H +ATOM 106 HG23 ILE B 1 3.637 -7.003 -1.712 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.151 -8.024 -3.821 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.474 -7.246 -3.392 1.00 0.00 H +ATOM 109 HG13 ILE B 1 0.957 -8.965 -3.278 1.00 0.00 H +ATOM 110 CD1 ILE B 1 0.831 -8.230 -5.326 1.00 0.00 C +ATOM 111 HD11 ILE B 1 -0.209 -8.550 -5.387 1.00 0.00 H +ATOM 112 HD12 ILE B 1 0.924 -7.411 -5.961 1.00 0.00 H +ATOM 113 HD13 ILE B 1 1.423 -9.057 -5.770 1.00 0.00 H +ATOM 114 C ILE B 1 2.317 -5.197 -4.149 1.00 0.00 C +ATOM 115 O ILE B 1 2.723 -4.325 -3.373 1.00 0.00 O +ATOM 116 N ILE B 2 1.103 -5.109 -4.768 1.00 0.00 N +ATOM 117 H ILE B 2 0.776 -5.803 -5.460 1.00 0.00 H +ATOM 118 CA ILE B 2 0.241 -3.935 -4.728 1.00 0.00 C +ATOM 119 HA ILE B 2 0.920 -3.021 -4.613 1.00 0.00 H +ATOM 120 CB ILE B 2 -0.580 -3.889 -6.093 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.676 -4.954 -6.447 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -2.045 -3.367 -6.104 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -2.142 -2.333 -5.913 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.516 -3.485 -7.041 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.669 -3.969 -5.438 1.00 0.00 H +ATOM 126 CG1 ILE B 2 0.252 -3.107 -7.199 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -0.301 -3.147 -8.137 1.00 0.00 H +ATOM 128 HG13 ILE B 2 0.401 -2.067 -6.955 1.00 0.00 H +ATOM 129 CD1 ILE B 2 1.661 -3.661 -7.503 1.00 0.00 C +ATOM 130 HD11 ILE B 2 1.581 -4.739 -7.851 1.00 0.00 H +ATOM 131 HD12 ILE B 2 2.188 -3.048 -8.261 1.00 0.00 H +ATOM 132 HD13 ILE B 2 2.366 -3.635 -6.698 1.00 0.00 H +ATOM 133 C ILE B 2 -0.733 -3.994 -3.565 1.00 0.00 C +ATOM 134 O ILE B 2 -1.278 -4.986 -3.040 1.00 0.00 O +ATOM 135 N ILE B 3 -1.145 -2.812 -3.127 1.00 0.00 N +ATOM 136 H ILE B 3 -1.780 -2.929 -2.337 1.00 0.00 H +ATOM 137 CA ILE B 3 -0.826 -1.465 -3.640 1.00 0.00 C +ATOM 138 HA ILE B 3 -0.594 -1.506 -4.721 1.00 0.00 H +ATOM 139 CB ILE B 3 -2.009 -0.518 -3.550 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.889 -0.941 -4.024 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -2.604 -0.340 -2.125 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.588 0.117 -2.228 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -2.754 -1.311 -1.607 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -1.995 0.326 -1.528 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -1.690 0.797 -4.262 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -2.581 1.399 -4.244 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -0.942 1.376 -3.714 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -1.262 0.733 -5.730 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -1.967 0.162 -6.292 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -1.266 1.753 -6.131 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -0.272 0.287 -5.862 1.00 0.00 H +ATOM 152 C ILE B 3 0.486 -0.975 -2.939 1.00 0.00 C +ATOM 153 O ILE B 3 0.672 -1.195 -1.739 1.00 0.00 O +ATOM 154 N ILE B 4 1.319 -0.207 -3.641 1.00 0.00 N +ATOM 155 H ILE B 4 1.034 -0.052 -4.623 1.00 0.00 H +ATOM 156 CA ILE B 4 2.332 0.682 -3.038 1.00 0.00 C +ATOM 157 HA ILE B 4 2.398 0.479 -1.961 1.00 0.00 H +ATOM 158 CB ILE B 4 3.776 0.567 -3.598 1.00 0.00 C +ATOM 159 HB ILE B 4 3.669 0.913 -4.613 1.00 0.00 H +ATOM 160 CG2 ILE B 4 4.761 1.500 -2.786 1.00 0.00 C +ATOM 161 HG21 ILE B 4 4.835 1.270 -1.737 1.00 0.00 H +ATOM 162 HG22 ILE B 4 5.795 1.428 -3.175 1.00 0.00 H +ATOM 163 HG23 ILE B 4 4.433 2.512 -2.980 1.00 0.00 H +ATOM 164 CG1 ILE B 4 4.299 -0.899 -3.521 1.00 0.00 C +ATOM 165 HG12 ILE B 4 5.376 -0.941 -3.554 1.00 0.00 H +ATOM 166 HG13 ILE B 4 3.897 -1.384 -2.711 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.838 -1.717 -4.781 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.186 -1.171 -5.604 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.339 -2.655 -4.720 1.00 0.00 H +ATOM 170 HD13 ILE B 4 2.776 -1.878 -4.951 1.00 0.00 H +ATOM 171 C ILE B 4 1.838 2.109 -3.387 1.00 0.00 C +ATOM 172 O ILE B 4 1.379 2.265 -4.503 1.00 0.00 O +ATOM 173 N ILE B 5 1.906 3.118 -2.457 1.00 0.00 N +ATOM 174 H ILE B 5 2.708 3.206 -1.888 1.00 0.00 H +ATOM 175 CA ILE B 5 0.778 3.853 -1.857 1.00 0.00 C +ATOM 176 HA ILE B 5 1.159 4.464 -1.067 1.00 0.00 H +ATOM 177 CB ILE B 5 0.011 4.807 -2.797 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.537 5.429 -2.095 1.00 0.00 H +ATOM 179 CG2 ILE B 5 0.936 5.759 -3.528 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.674 5.202 -4.126 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.387 6.449 -4.170 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.509 6.429 -2.868 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -1.038 4.146 -3.796 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -0.537 3.644 -4.628 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.511 3.461 -3.181 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.180 5.023 -4.402 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -1.771 5.828 -5.034 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -2.839 4.442 -4.958 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -2.903 5.408 -3.665 1.00 0.00 H +ATOM 190 C ILE B 5 -0.265 2.994 -1.006 1.00 0.00 C +ATOM 191 O ILE B 5 -0.218 1.727 -1.018 1.00 0.00 O +ATOM 192 OXT ILE B 5 -1.003 3.639 -0.209 1.00 0.00 O TER 193 ILE B 5 -ATOM 194 N LEU C 1 -0.644 5.916 0.693 1.00 0.00 N -ATOM 195 H LEU C 1 0.365 5.972 0.837 1.00 0.00 H -ATOM 196 H2 LEU C 1 -0.994 5.286 1.426 1.00 0.00 H -ATOM 197 H3 LEU C 1 -0.870 6.864 0.823 1.00 0.00 H -ATOM 198 CA LEU C 1 -1.177 5.359 -0.536 1.00 0.00 C -ATOM 199 HA LEU C 1 -2.235 5.421 -0.474 1.00 0.00 H -ATOM 200 CB LEU C 1 -0.797 6.133 -1.812 1.00 0.00 C -ATOM 201 HB2 LEU C 1 -1.049 7.193 -1.685 1.00 0.00 H -ATOM 202 HB3 LEU C 1 0.301 6.158 -1.843 1.00 0.00 H -ATOM 203 CG LEU C 1 -1.161 5.425 -3.154 1.00 0.00 C -ATOM 204 HG LEU C 1 -1.034 6.240 -3.880 1.00 0.00 H -ATOM 205 CD1 LEU C 1 -0.242 4.389 -3.750 1.00 0.00 C -ATOM 206 HD11 LEU C 1 -0.486 3.394 -3.328 1.00 0.00 H -ATOM 207 HD12 LEU C 1 -0.523 4.315 -4.767 1.00 0.00 H -ATOM 208 HD13 LEU C 1 0.871 4.631 -3.663 1.00 0.00 H -ATOM 209 CD2 LEU C 1 -2.588 5.025 -3.205 1.00 0.00 C -ATOM 210 HD21 LEU C 1 -3.132 5.736 -2.619 1.00 0.00 H -ATOM 211 HD22 LEU C 1 -2.981 4.970 -4.209 1.00 0.00 H -ATOM 212 HD23 LEU C 1 -2.798 4.013 -2.845 1.00 0.00 H -ATOM 213 C LEU C 1 -0.819 3.855 -0.607 1.00 0.00 C -ATOM 214 O LEU C 1 -1.686 2.948 -0.510 1.00 0.00 O -ATOM 215 N LEU C 2 0.504 3.658 -0.758 1.00 0.00 N -ATOM 216 H LEU C 2 1.061 4.385 -1.110 1.00 0.00 H -ATOM 217 CA LEU C 2 1.197 2.609 -0.131 1.00 0.00 C -ATOM 218 HA LEU C 2 0.903 2.539 0.930 1.00 0.00 H -ATOM 219 CB LEU C 2 0.970 1.304 -0.889 1.00 0.00 C -ATOM 220 HB2 LEU C 2 -0.049 1.244 -1.212 1.00 0.00 H -ATOM 221 HB3 LEU C 2 1.610 1.229 -1.804 1.00 0.00 H -ATOM 222 CG LEU C 2 1.259 0.198 0.158 1.00 0.00 C -ATOM 223 HG LEU C 2 2.079 0.426 0.843 1.00 0.00 H -ATOM 224 CD1 LEU C 2 -0.019 -0.133 0.918 1.00 0.00 C -ATOM 225 HD11 LEU C 2 -0.808 -0.627 0.308 1.00 0.00 H -ATOM 226 HD12 LEU C 2 0.165 -0.773 1.780 1.00 0.00 H -ATOM 227 HD13 LEU C 2 -0.488 0.679 1.403 1.00 0.00 H -ATOM 228 CD2 LEU C 2 1.512 -1.089 -0.592 1.00 0.00 C -ATOM 229 HD21 LEU C 2 2.367 -0.961 -1.237 1.00 0.00 H -ATOM 230 HD22 LEU C 2 1.959 -1.885 0.019 1.00 0.00 H -ATOM 231 HD23 LEU C 2 0.688 -1.462 -1.131 1.00 0.00 H -ATOM 232 C LEU C 2 2.667 2.890 -0.123 1.00 0.00 C -ATOM 233 O LEU C 2 3.325 3.028 -1.125 1.00 0.00 O -ATOM 234 N LEU C 3 3.239 2.979 1.072 1.00 0.00 N -ATOM 235 H LEU C 3 2.682 2.959 1.900 1.00 0.00 H -ATOM 236 CA LEU C 3 4.678 3.002 1.241 1.00 0.00 C -ATOM 237 HA LEU C 3 5.091 3.523 0.388 1.00 0.00 H -ATOM 238 CB LEU C 3 5.034 3.775 2.545 1.00 0.00 C -ATOM 239 HB2 LEU C 3 4.543 3.175 3.302 1.00 0.00 H -ATOM 240 HB3 LEU C 3 6.071 3.573 2.886 1.00 0.00 H -ATOM 241 CG LEU C 3 4.535 5.200 2.666 1.00 0.00 C -ATOM 242 HG LEU C 3 3.947 5.428 1.744 1.00 0.00 H -ATOM 243 CD1 LEU C 3 3.600 5.375 3.898 1.00 0.00 C -ATOM 244 HD11 LEU C 3 4.209 5.147 4.780 1.00 0.00 H -ATOM 245 HD12 LEU C 3 3.225 6.347 3.998 1.00 0.00 H -ATOM 246 HD13 LEU C 3 2.736 4.739 3.726 1.00 0.00 H -ATOM 247 CD2 LEU C 3 5.571 6.328 2.812 1.00 0.00 C -ATOM 248 HD21 LEU C 3 6.306 6.017 3.582 1.00 0.00 H -ATOM 249 HD22 LEU C 3 6.061 6.498 1.854 1.00 0.00 H -ATOM 250 HD23 LEU C 3 5.096 7.245 3.063 1.00 0.00 H -ATOM 251 C LEU C 3 5.242 1.564 1.178 1.00 0.00 C -ATOM 252 O LEU C 3 5.952 1.069 2.109 1.00 0.00 O -ATOM 253 N LEU C 4 4.935 0.837 0.122 1.00 0.00 N -ATOM 254 H LEU C 4 4.368 1.317 -0.551 1.00 0.00 H -ATOM 255 CA LEU C 4 5.636 -0.392 -0.443 1.00 0.00 C -ATOM 256 HA LEU C 4 6.763 -0.311 -0.343 1.00 0.00 H -ATOM 257 CB LEU C 4 5.247 -1.579 0.503 1.00 0.00 C -ATOM 258 HB2 LEU C 4 5.413 -1.228 1.516 1.00 0.00 H -ATOM 259 HB3 LEU C 4 4.188 -1.632 0.337 1.00 0.00 H -ATOM 260 CG LEU C 4 5.936 -2.961 0.382 1.00 0.00 C -ATOM 261 HG LEU C 4 5.546 -3.543 -0.460 1.00 0.00 H -ATOM 262 CD1 LEU C 4 7.485 -2.807 0.331 1.00 0.00 C -ATOM 263 HD11 LEU C 4 7.899 -2.351 1.242 1.00 0.00 H -ATOM 264 HD12 LEU C 4 7.963 -3.788 0.334 1.00 0.00 H -ATOM 265 HD13 LEU C 4 7.762 -2.102 -0.515 1.00 0.00 H -ATOM 266 CD2 LEU C 4 5.705 -3.721 1.715 1.00 0.00 C -ATOM 267 HD21 LEU C 4 4.637 -4.092 1.625 1.00 0.00 H -ATOM 268 HD22 LEU C 4 6.496 -4.579 1.806 1.00 0.00 H -ATOM 269 HD23 LEU C 4 5.908 -3.140 2.586 1.00 0.00 H -ATOM 270 C LEU C 4 5.346 -0.715 -1.882 1.00 0.00 C -ATOM 271 O LEU C 4 5.605 -1.862 -2.351 1.00 0.00 O -ATOM 272 N LEU C 5 4.701 0.275 -2.559 1.00 0.00 N -ATOM 273 H LEU C 5 4.540 1.147 -2.066 1.00 0.00 H -ATOM 274 CA LEU C 5 4.448 0.328 -4.038 1.00 0.00 C -ATOM 275 HA LEU C 5 3.945 1.265 -4.195 1.00 0.00 H -ATOM 276 CB LEU C 5 5.790 0.360 -4.737 1.00 0.00 C -ATOM 277 HB2 LEU C 5 6.337 -0.591 -4.737 1.00 0.00 H -ATOM 278 HB3 LEU C 5 5.566 0.645 -5.747 1.00 0.00 H -ATOM 279 CG LEU C 5 6.747 1.508 -4.382 1.00 0.00 C -ATOM 280 HG LEU C 5 7.193 1.345 -3.394 1.00 0.00 H -ATOM 281 CD1 LEU C 5 7.863 1.546 -5.433 1.00 0.00 C -ATOM 282 HD11 LEU C 5 7.518 1.855 -6.387 1.00 0.00 H -ATOM 283 HD12 LEU C 5 8.583 2.252 -5.166 1.00 0.00 H -ATOM 284 HD13 LEU C 5 8.224 0.510 -5.585 1.00 0.00 H -ATOM 285 CD2 LEU C 5 6.079 2.907 -4.340 1.00 0.00 C -ATOM 286 HD21 LEU C 5 5.309 2.911 -3.558 1.00 0.00 H -ATOM 287 HD22 LEU C 5 6.824 3.734 -4.125 1.00 0.00 H -ATOM 288 HD23 LEU C 5 5.694 3.078 -5.313 1.00 0.00 H -ATOM 289 C LEU C 5 3.558 -0.822 -4.574 1.00 0.00 C -ATOM 290 O LEU C 5 2.555 -1.152 -3.951 1.00 0.00 O -ATOM 291 OXT LEU C 5 3.856 -1.160 -5.768 1.00 0.00 O +ATOM 194 N LEU C 1 0.325 -0.212 0.706 1.00 0.00 N +ATOM 195 H LEU C 1 0.968 0.394 1.232 1.00 0.00 H +ATOM 196 H2 LEU C 1 -0.400 0.383 0.296 1.00 0.00 H +ATOM 197 H3 LEU C 1 0.859 -0.716 0.023 1.00 0.00 H +ATOM 198 CA LEU C 1 -0.373 -1.184 1.598 1.00 0.00 C +ATOM 199 HA LEU C 1 0.284 -1.425 2.403 1.00 0.00 H +ATOM 200 CB LEU C 1 -1.593 -0.427 2.207 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.208 0.556 2.479 1.00 0.00 H +ATOM 202 HB3 LEU C 1 -2.421 -0.205 1.483 1.00 0.00 H +ATOM 203 CG LEU C 1 -2.120 -1.174 3.445 1.00 0.00 C +ATOM 204 HG LEU C 1 -2.130 -2.269 3.265 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -1.190 -0.866 4.608 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -1.188 0.168 4.992 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.466 -1.524 5.511 1.00 0.00 H +ATOM 208 HD13 LEU C 1 -0.190 -1.119 4.271 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.482 -0.573 3.852 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -4.138 -0.821 3.077 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.828 -0.978 4.804 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -3.489 0.448 4.074 1.00 0.00 H +ATOM 213 C LEU C 1 -0.664 -2.412 0.845 1.00 0.00 C +ATOM 214 O LEU C 1 -1.784 -2.556 0.391 1.00 0.00 O +ATOM 215 N LEU C 2 0.157 -3.445 0.717 1.00 0.00 N +ATOM 216 H LEU C 2 -0.135 -4.274 0.211 1.00 0.00 H +ATOM 217 CA LEU C 2 1.602 -3.725 1.225 1.00 0.00 C +ATOM 218 HA LEU C 2 1.655 -4.748 1.597 1.00 0.00 H +ATOM 219 CB LEU C 2 2.575 -3.807 -0.011 1.00 0.00 C +ATOM 220 HB2 LEU C 2 2.216 -4.583 -0.753 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.491 -2.794 -0.592 1.00 0.00 H +ATOM 222 CG LEU C 2 4.069 -4.050 0.289 1.00 0.00 C +ATOM 223 HG LEU C 2 4.473 -3.338 0.966 1.00 0.00 H +ATOM 224 CD1 LEU C 2 4.352 -5.400 0.937 1.00 0.00 C +ATOM 225 HD11 LEU C 2 3.711 -6.196 0.645 1.00 0.00 H +ATOM 226 HD12 LEU C 2 5.510 -5.615 0.890 1.00 0.00 H +ATOM 227 HD13 LEU C 2 4.186 -5.141 2.014 1.00 0.00 H +ATOM 228 CD2 LEU C 2 4.955 -3.994 -1.009 1.00 0.00 C +ATOM 229 HD21 LEU C 2 4.711 -3.110 -1.466 1.00 0.00 H +ATOM 230 HD22 LEU C 2 6.032 -3.949 -0.807 1.00 0.00 H +ATOM 231 HD23 LEU C 2 4.763 -4.879 -1.611 1.00 0.00 H +ATOM 232 C LEU C 2 2.186 -2.751 2.291 1.00 0.00 C +ATOM 233 O LEU C 2 2.459 -1.663 1.957 1.00 0.00 O +ATOM 234 N LEU C 3 2.264 -3.104 3.584 1.00 0.00 N +ATOM 235 H LEU C 3 2.027 -4.047 3.870 1.00 0.00 H +ATOM 236 CA LEU C 3 2.937 -2.296 4.588 1.00 0.00 C +ATOM 237 HA LEU C 3 2.412 -1.390 4.664 1.00 0.00 H +ATOM 238 CB LEU C 3 2.830 -2.914 5.996 1.00 0.00 C +ATOM 239 HB2 LEU C 3 3.289 -3.919 6.032 1.00 0.00 H +ATOM 240 HB3 LEU C 3 3.427 -2.248 6.643 1.00 0.00 H +ATOM 241 CG LEU C 3 1.353 -2.995 6.559 1.00 0.00 C +ATOM 242 HG LEU C 3 0.892 -2.143 6.193 1.00 0.00 H +ATOM 243 CD1 LEU C 3 0.599 -4.250 6.044 1.00 0.00 C +ATOM 244 HD11 LEU C 3 1.251 -5.093 6.355 1.00 0.00 H +ATOM 245 HD12 LEU C 3 -0.366 -4.290 6.454 1.00 0.00 H +ATOM 246 HD13 LEU C 3 0.599 -4.338 4.994 1.00 0.00 H +ATOM 247 CD2 LEU C 3 1.402 -3.028 8.050 1.00 0.00 C +ATOM 248 HD21 LEU C 3 2.200 -3.784 8.363 1.00 0.00 H +ATOM 249 HD22 LEU C 3 1.831 -2.154 8.483 1.00 0.00 H +ATOM 250 HD23 LEU C 3 0.417 -3.241 8.476 1.00 0.00 H +ATOM 251 C LEU C 3 4.417 -1.966 4.149 1.00 0.00 C +ATOM 252 O LEU C 3 5.268 -2.844 3.911 1.00 0.00 O +ATOM 253 N LEU C 4 4.649 -0.675 4.049 1.00 0.00 N +ATOM 254 H LEU C 4 3.881 -0.037 4.258 1.00 0.00 H +ATOM 255 CA LEU C 4 5.726 0.053 3.341 1.00 0.00 C +ATOM 256 HA LEU C 4 6.659 0.022 3.931 1.00 0.00 H +ATOM 257 CB LEU C 4 5.942 -0.577 1.929 1.00 0.00 C +ATOM 258 HB2 LEU C 4 6.495 -1.511 2.052 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.935 -0.846 1.562 1.00 0.00 H +ATOM 260 CG LEU C 4 6.701 0.233 0.874 1.00 0.00 C +ATOM 261 HG LEU C 4 6.143 1.171 0.776 1.00 0.00 H +ATOM 262 CD1 LEU C 4 8.135 0.431 1.291 1.00 0.00 C +ATOM 263 HD11 LEU C 4 8.528 -0.578 1.593 1.00 0.00 H +ATOM 264 HD12 LEU C 4 8.698 0.749 0.395 1.00 0.00 H +ATOM 265 HD13 LEU C 4 8.140 1.239 2.000 1.00 0.00 H +ATOM 266 CD2 LEU C 4 6.729 -0.532 -0.425 1.00 0.00 C +ATOM 267 HD21 LEU C 4 5.730 -0.834 -0.734 1.00 0.00 H +ATOM 268 HD22 LEU C 4 7.163 0.071 -1.190 1.00 0.00 H +ATOM 269 HD23 LEU C 4 7.316 -1.478 -0.381 1.00 0.00 H +ATOM 270 C LEU C 4 5.301 1.499 3.323 1.00 0.00 C +ATOM 271 O LEU C 4 5.945 2.386 3.926 1.00 0.00 O +ATOM 272 N LEU C 5 4.097 1.676 2.851 1.00 0.00 N +ATOM 273 H LEU C 5 3.589 0.843 2.557 1.00 0.00 H +ATOM 274 CA LEU C 5 3.330 2.948 2.633 1.00 0.00 C +ATOM 275 HA LEU C 5 3.700 3.763 3.284 1.00 0.00 H +ATOM 276 CB LEU C 5 3.619 3.306 1.125 1.00 0.00 C +ATOM 277 HB2 LEU C 5 4.080 2.460 0.569 1.00 0.00 H +ATOM 278 HB3 LEU C 5 2.688 3.445 0.535 1.00 0.00 H +ATOM 279 CG LEU C 5 4.476 4.548 0.736 1.00 0.00 C +ATOM 280 HG LEU C 5 4.074 5.449 1.235 1.00 0.00 H +ATOM 281 CD1 LEU C 5 5.922 4.512 1.213 1.00 0.00 C +ATOM 282 HD11 LEU C 5 6.434 3.687 0.743 1.00 0.00 H +ATOM 283 HD12 LEU C 5 6.380 5.505 1.030 1.00 0.00 H +ATOM 284 HD13 LEU C 5 5.913 4.258 2.287 1.00 0.00 H +ATOM 285 CD2 LEU C 5 4.389 4.762 -0.823 1.00 0.00 C +ATOM 286 HD21 LEU C 5 3.446 5.286 -1.042 1.00 0.00 H +ATOM 287 HD22 LEU C 5 5.242 5.359 -1.182 1.00 0.00 H +ATOM 288 HD23 LEU C 5 4.422 3.786 -1.356 1.00 0.00 H +ATOM 289 C LEU C 5 1.895 2.608 3.000 1.00 0.00 C +ATOM 290 O LEU C 5 1.385 1.512 2.576 1.00 0.00 O +ATOM 291 OXT LEU C 5 1.246 3.579 3.476 1.00 0.00 O TER 292 LEU C 5 ENDMDL MODEL 4 -ATOM 1 N HIS A 1 -2.778 1.549 1.650 1.00 0.00 N -ATOM 2 H HIS A 1 -2.320 1.426 0.739 1.00 0.00 H -ATOM 3 H2 HIS A 1 -2.474 0.783 2.264 1.00 0.00 H -ATOM 4 H3 HIS A 1 -2.353 2.421 1.939 1.00 0.00 H -ATOM 5 CA HIS A 1 -4.237 1.757 1.744 1.00 0.00 C -ATOM 6 HA HIS A 1 -4.554 2.657 1.314 1.00 0.00 H -ATOM 7 CB HIS A 1 -4.724 1.796 3.168 1.00 0.00 C -ATOM 8 HB2 HIS A 1 -4.999 0.813 3.528 1.00 0.00 H -ATOM 9 HB3 HIS A 1 -3.877 2.284 3.801 1.00 0.00 H -ATOM 10 CG HIS A 1 -5.868 2.810 3.243 1.00 0.00 C -ATOM 11 ND1 HIS A 1 -7.136 2.647 2.696 1.00 0.00 N -ATOM 12 HD1 HIS A 1 -7.492 1.847 2.174 1.00 0.00 H -ATOM 13 CE1 HIS A 1 -7.956 3.689 2.969 1.00 0.00 C -ATOM 14 HE1 HIS A 1 -9.030 3.716 2.760 1.00 0.00 H -ATOM 15 NE2 HIS A 1 -7.194 4.541 3.697 1.00 0.00 N -ATOM 16 HE2 HIS A 1 -7.519 5.411 4.068 1.00 0.00 H -ATOM 17 CD2 HIS A 1 -5.916 4.011 3.922 1.00 0.00 C -ATOM 18 HD2 HIS A 1 -5.134 4.484 4.486 1.00 0.00 H -ATOM 19 C HIS A 1 -5.045 0.762 0.906 1.00 0.00 C -ATOM 20 O HIS A 1 -6.033 1.190 0.299 1.00 0.00 O -ATOM 21 N HIS A 2 -4.680 -0.527 0.846 1.00 0.00 N -ATOM 22 H HIS A 2 -3.759 -0.657 1.181 1.00 0.00 H -ATOM 23 CA HIS A 2 -5.371 -1.591 0.073 1.00 0.00 C -ATOM 24 HA HIS A 2 -4.826 -2.527 0.335 1.00 0.00 H -ATOM 25 CB HIS A 2 -6.869 -1.835 0.395 1.00 0.00 C -ATOM 26 HB2 HIS A 2 -6.950 -1.929 1.459 1.00 0.00 H -ATOM 27 HB3 HIS A 2 -7.501 -1.051 -0.033 1.00 0.00 H -ATOM 28 CG HIS A 2 -7.434 -3.125 -0.160 1.00 0.00 C -ATOM 29 ND1 HIS A 2 -8.711 -3.496 -0.116 1.00 0.00 N -ATOM 30 HD1 HIS A 2 -9.471 -2.919 0.271 1.00 0.00 H -ATOM 31 CE1 HIS A 2 -8.922 -4.744 -0.528 1.00 0.00 C -ATOM 32 HE1 HIS A 2 -9.867 -5.222 -0.686 1.00 0.00 H -ATOM 33 NE2 HIS A 2 -7.744 -5.300 -0.812 1.00 0.00 N -ATOM 34 HE2 HIS A 2 -7.708 -6.056 -1.481 1.00 0.00 H -ATOM 35 CD2 HIS A 2 -6.790 -4.327 -0.584 1.00 0.00 C -ATOM 36 HD2 HIS A 2 -5.803 -4.437 -0.834 1.00 0.00 H -ATOM 37 C HIS A 2 -5.074 -1.497 -1.405 1.00 0.00 C -ATOM 38 O HIS A 2 -4.713 -2.519 -1.910 1.00 0.00 O -ATOM 39 N HIS A 3 -5.054 -0.324 -2.041 1.00 0.00 N -ATOM 40 H HIS A 3 -5.494 0.393 -1.520 1.00 0.00 H -ATOM 41 CA HIS A 3 -3.989 -0.033 -3.058 1.00 0.00 C -ATOM 42 HA HIS A 3 -3.947 -0.867 -3.781 1.00 0.00 H -ATOM 43 CB HIS A 3 -4.384 1.367 -3.767 1.00 0.00 C -ATOM 44 HB2 HIS A 3 -5.264 1.844 -3.262 1.00 0.00 H -ATOM 45 HB3 HIS A 3 -3.582 1.986 -3.422 1.00 0.00 H -ATOM 46 CG HIS A 3 -4.487 1.286 -5.230 1.00 0.00 C -ATOM 47 ND1 HIS A 3 -3.521 1.560 -6.185 1.00 0.00 N -ATOM 48 HD1 HIS A 3 -2.565 1.877 -6.048 1.00 0.00 H -ATOM 49 CE1 HIS A 3 -4.004 1.244 -7.423 1.00 0.00 C -ATOM 50 HE1 HIS A 3 -3.411 1.244 -8.378 1.00 0.00 H -ATOM 51 NE2 HIS A 3 -5.306 0.945 -7.305 1.00 0.00 N -ATOM 52 HE2 HIS A 3 -5.965 0.757 -8.122 1.00 0.00 H -ATOM 53 CD2 HIS A 3 -5.618 0.854 -5.925 1.00 0.00 C -ATOM 54 HD2 HIS A 3 -6.543 0.616 -5.407 1.00 0.00 H -ATOM 55 C HIS A 3 -2.731 0.085 -2.182 1.00 0.00 C -ATOM 56 O HIS A 3 -2.844 0.792 -1.209 1.00 0.00 O -ATOM 57 N HIS A 4 -1.601 -0.573 -2.422 1.00 0.00 N -ATOM 58 H HIS A 4 -1.021 -0.584 -1.545 1.00 0.00 H -ATOM 59 CA HIS A 4 -0.833 -0.751 -3.682 1.00 0.00 C -ATOM 60 HA HIS A 4 0.153 -1.040 -3.227 1.00 0.00 H -ATOM 61 CB HIS A 4 -1.458 -1.862 -4.595 1.00 0.00 C -ATOM 62 HB2 HIS A 4 -1.946 -2.637 -4.012 1.00 0.00 H -ATOM 63 HB3 HIS A 4 -2.238 -1.362 -5.187 1.00 0.00 H -ATOM 64 CG HIS A 4 -0.392 -2.390 -5.505 1.00 0.00 C -ATOM 65 ND1 HIS A 4 -0.148 -2.020 -6.793 1.00 0.00 N -ATOM 66 HD1 HIS A 4 -0.615 -1.218 -7.274 1.00 0.00 H -ATOM 67 CE1 HIS A 4 1.034 -2.439 -7.098 1.00 0.00 C -ATOM 68 HE1 HIS A 4 1.438 -2.009 -8.053 1.00 0.00 H -ATOM 69 NE2 HIS A 4 1.627 -3.096 -6.037 1.00 0.00 N -ATOM 70 HE2 HIS A 4 2.668 -3.021 -5.855 1.00 0.00 H -ATOM 71 CD2 HIS A 4 0.705 -3.107 -4.985 1.00 0.00 C -ATOM 72 HD2 HIS A 4 0.899 -3.415 -3.979 1.00 0.00 H -ATOM 73 C HIS A 4 -0.503 0.537 -4.358 1.00 0.00 C -ATOM 74 O HIS A 4 -1.271 1.496 -4.288 1.00 0.00 O -ATOM 75 N HIS A 5 0.572 0.540 -5.082 1.00 0.00 N -ATOM 76 H HIS A 5 1.388 -0.074 -4.891 1.00 0.00 H -ATOM 77 CA HIS A 5 0.684 1.537 -6.170 1.00 0.00 C -ATOM 78 HA HIS A 5 0.616 2.483 -5.651 1.00 0.00 H -ATOM 79 CB HIS A 5 2.153 1.465 -6.734 1.00 0.00 C -ATOM 80 HB2 HIS A 5 2.839 1.684 -5.967 1.00 0.00 H -ATOM 81 HB3 HIS A 5 2.477 0.447 -7.059 1.00 0.00 H -ATOM 82 CG HIS A 5 2.521 2.472 -7.836 1.00 0.00 C -ATOM 83 ND1 HIS A 5 1.599 3.404 -8.305 1.00 0.00 N -ATOM 84 HD1 HIS A 5 0.598 3.463 -8.097 1.00 0.00 H -ATOM 85 CE1 HIS A 5 2.220 4.239 -9.112 1.00 0.00 C -ATOM 86 HE1 HIS A 5 1.777 5.093 -9.617 1.00 0.00 H -ATOM 87 NE2 HIS A 5 3.495 3.992 -9.116 1.00 0.00 N -ATOM 88 HE2 HIS A 5 4.220 4.550 -9.573 1.00 0.00 H -ATOM 89 CD2 HIS A 5 3.736 2.851 -8.354 1.00 0.00 C -ATOM 90 HD2 HIS A 5 4.701 2.423 -8.064 1.00 0.00 H -ATOM 91 C HIS A 5 -0.496 1.573 -7.102 1.00 0.00 C -ATOM 92 O HIS A 5 -0.931 2.673 -7.491 1.00 0.00 O -ATOM 93 OXT HIS A 5 -1.105 0.506 -7.326 1.00 0.00 O +ATOM 1 N HIS A 1 -7.254 -4.172 3.913 1.00 0.00 N +ATOM 2 H HIS A 1 -6.283 -4.422 3.804 1.00 0.00 H +ATOM 3 H2 HIS A 1 -7.677 -4.833 3.284 1.00 0.00 H +ATOM 4 H3 HIS A 1 -7.560 -4.328 4.867 1.00 0.00 H +ATOM 5 CA HIS A 1 -7.547 -2.919 3.275 1.00 0.00 C +ATOM 6 HA HIS A 1 -8.547 -2.916 2.920 1.00 0.00 H +ATOM 7 CB HIS A 1 -7.407 -1.681 4.300 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -6.388 -1.373 4.306 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -7.849 -0.744 3.881 1.00 0.00 H +ATOM 10 CG HIS A 1 -7.889 -1.979 5.718 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -9.122 -1.610 6.218 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -9.850 -1.092 5.788 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -9.080 -1.995 7.498 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -9.880 -1.762 8.225 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.960 -2.660 7.793 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.725 -2.963 8.734 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -7.197 -2.716 6.669 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.208 -3.017 6.722 1.00 0.00 H +ATOM 19 C HIS A 1 -6.593 -2.779 2.152 1.00 0.00 C +ATOM 20 O HIS A 1 -5.475 -3.258 2.237 1.00 0.00 O +ATOM 21 N HIS A 2 -6.909 -2.010 1.096 1.00 0.00 N +ATOM 22 H HIS A 2 -7.869 -1.781 0.920 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.897 -1.163 0.376 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.914 -1.457 0.781 1.00 0.00 H +ATOM 25 CB HIS A 2 -5.794 -1.447 -1.101 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.823 -1.522 -1.471 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -5.263 -0.640 -1.563 1.00 0.00 H +ATOM 28 CG HIS A 2 -5.177 -2.781 -1.515 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -3.970 -3.331 -1.005 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -3.203 -2.830 -0.452 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -3.642 -4.381 -1.776 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -2.857 -5.002 -1.418 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -4.649 -4.534 -2.706 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -4.869 -5.369 -3.317 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -5.564 -3.532 -2.556 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.447 -3.394 -3.191 1.00 0.00 H +ATOM 37 C HIS A 2 -5.976 0.293 0.827 1.00 0.00 C +ATOM 38 O HIS A 2 -6.614 0.433 1.889 1.00 0.00 O +ATOM 39 N HIS A 3 -5.270 1.223 0.201 1.00 0.00 N +ATOM 40 H HIS A 3 -4.746 0.935 -0.664 1.00 0.00 H +ATOM 41 CA HIS A 3 -4.865 2.486 0.758 1.00 0.00 C +ATOM 42 HA HIS A 3 -5.650 2.897 1.317 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.789 2.249 1.802 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -4.242 1.652 2.462 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.035 1.704 1.263 1.00 0.00 H +ATOM 46 CG HIS A 3 -3.020 3.344 2.560 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.451 4.285 3.495 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -4.385 4.430 3.839 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -2.354 4.924 3.904 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -2.404 5.742 4.591 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -1.238 4.347 3.510 1.00 0.00 N +ATOM 52 HE2 HIS A 3 -0.279 4.560 3.767 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -1.656 3.399 2.564 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -1.036 2.686 2.109 1.00 0.00 H +ATOM 55 C HIS A 3 -4.420 3.504 -0.346 1.00 0.00 C +ATOM 56 O HIS A 3 -4.167 3.089 -1.466 1.00 0.00 O +ATOM 57 N HIS A 4 -4.378 4.832 -0.017 1.00 0.00 N +ATOM 58 H HIS A 4 -4.823 5.160 0.825 1.00 0.00 H +ATOM 59 CA HIS A 4 -3.335 5.793 -0.489 1.00 0.00 C +ATOM 60 HA HIS A 4 -2.647 5.189 -1.079 1.00 0.00 H +ATOM 61 CB HIS A 4 -3.931 6.863 -1.493 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -4.479 6.416 -2.343 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -4.705 7.436 -1.012 1.00 0.00 H +ATOM 64 CG HIS A 4 -2.930 7.827 -2.063 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -2.076 8.661 -1.356 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -1.994 8.778 -0.310 1.00 0.00 H +ATOM 67 CE1 HIS A 4 -1.344 9.331 -2.220 1.00 0.00 C +ATOM 68 HE1 HIS A 4 -0.569 10.024 -1.921 1.00 0.00 H +ATOM 69 NE2 HIS A 4 -1.702 9.006 -3.499 1.00 0.00 N +ATOM 70 HE2 HIS A 4 -1.288 9.364 -4.342 1.00 0.00 H +ATOM 71 CD2 HIS A 4 -2.787 8.179 -3.411 1.00 0.00 C +ATOM 72 HD2 HIS A 4 -3.388 7.728 -4.175 1.00 0.00 H +ATOM 73 C HIS A 4 -2.508 6.287 0.707 1.00 0.00 C +ATOM 74 O HIS A 4 -3.055 6.669 1.775 1.00 0.00 O +ATOM 75 N HIS A 5 -1.195 6.241 0.523 1.00 0.00 N +ATOM 76 H HIS A 5 -0.896 5.658 -0.251 1.00 0.00 H +ATOM 77 CA HIS A 5 -0.198 6.840 1.386 1.00 0.00 C +ATOM 78 HA HIS A 5 -0.590 6.956 2.373 1.00 0.00 H +ATOM 79 CB HIS A 5 1.142 6.012 1.298 1.00 0.00 C +ATOM 80 HB2 HIS A 5 0.918 4.966 1.574 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.440 6.113 0.241 1.00 0.00 H +ATOM 82 CG HIS A 5 2.124 6.599 2.233 1.00 0.00 C +ATOM 83 ND1 HIS A 5 2.456 6.164 3.531 1.00 0.00 N +ATOM 84 HD1 HIS A 5 2.247 5.173 3.858 1.00 0.00 H +ATOM 85 CE1 HIS A 5 3.329 7.017 4.042 1.00 0.00 C +ATOM 86 HE1 HIS A 5 3.786 7.005 5.007 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.713 7.881 3.063 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.196 8.718 3.287 1.00 0.00 H +ATOM 89 CD2 HIS A 5 2.944 7.674 1.929 1.00 0.00 C +ATOM 90 HD2 HIS A 5 2.917 8.311 1.116 1.00 0.00 H +ATOM 91 C HIS A 5 -0.133 8.320 0.941 1.00 0.00 C +ATOM 92 O HIS A 5 0.799 8.653 0.148 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.149 8.966 1.253 1.00 0.00 O TER 94 HIS A 5 -ATOM 95 N ILE B 1 2.483 -3.897 5.215 1.00 0.00 N -ATOM 96 H ILE B 1 2.979 -3.116 4.756 1.00 0.00 H -ATOM 97 H2 ILE B 1 2.933 -4.360 5.936 1.00 0.00 H -ATOM 98 H3 ILE B 1 1.655 -3.512 5.653 1.00 0.00 H -ATOM 99 CA ILE B 1 2.080 -4.776 4.056 1.00 0.00 C -ATOM 100 HA ILE B 1 2.981 -4.995 3.498 1.00 0.00 H -ATOM 101 CB ILE B 1 1.448 -6.078 4.614 1.00 0.00 C -ATOM 102 HB ILE B 1 2.172 -6.543 5.237 1.00 0.00 H -ATOM 103 CG2 ILE B 1 0.125 -6.006 5.365 1.00 0.00 C -ATOM 104 HG21 ILE B 1 -0.666 -5.451 4.851 1.00 0.00 H -ATOM 105 HG22 ILE B 1 -0.287 -6.971 5.641 1.00 0.00 H -ATOM 106 HG23 ILE B 1 0.184 -5.345 6.247 1.00 0.00 H -ATOM 107 CG1 ILE B 1 1.301 -7.174 3.478 1.00 0.00 C -ATOM 108 HG12 ILE B 1 0.218 -7.190 3.116 1.00 0.00 H -ATOM 109 HG13 ILE B 1 1.616 -8.189 3.882 1.00 0.00 H -ATOM 110 CD1 ILE B 1 2.093 -7.041 2.137 1.00 0.00 C -ATOM 111 HD11 ILE B 1 3.148 -6.873 2.399 1.00 0.00 H -ATOM 112 HD12 ILE B 1 2.139 -8.027 1.671 1.00 0.00 H -ATOM 113 HD13 ILE B 1 1.776 -6.212 1.524 1.00 0.00 H -ATOM 114 C ILE B 1 1.202 -3.951 3.134 1.00 0.00 C -ATOM 115 O ILE B 1 1.508 -2.772 2.993 1.00 0.00 O -ATOM 116 N ILE B 2 0.225 -4.487 2.410 1.00 0.00 N -ATOM 117 H ILE B 2 -0.008 -5.444 2.630 1.00 0.00 H -ATOM 118 CA ILE B 2 -0.694 -3.705 1.533 1.00 0.00 C -ATOM 119 HA ILE B 2 -0.044 -3.115 0.973 1.00 0.00 H -ATOM 120 CB ILE B 2 -1.503 -4.750 0.658 1.00 0.00 C -ATOM 121 HB ILE B 2 -0.788 -5.508 0.270 1.00 0.00 H -ATOM 122 CG2 ILE B 2 -2.534 -5.521 1.483 1.00 0.00 C -ATOM 123 HG21 ILE B 2 -3.535 -5.013 1.454 1.00 0.00 H -ATOM 124 HG22 ILE B 2 -2.684 -6.535 1.142 1.00 0.00 H -ATOM 125 HG23 ILE B 2 -2.096 -5.606 2.490 1.00 0.00 H -ATOM 126 CG1 ILE B 2 -1.997 -4.191 -0.680 1.00 0.00 C -ATOM 127 HG12 ILE B 2 -2.818 -3.524 -0.456 1.00 0.00 H -ATOM 128 HG13 ILE B 2 -1.190 -3.640 -1.140 1.00 0.00 H -ATOM 129 CD1 ILE B 2 -2.541 -5.367 -1.540 1.00 0.00 C -ATOM 130 HD11 ILE B 2 -2.755 -5.039 -2.592 1.00 0.00 H -ATOM 131 HD12 ILE B 2 -1.916 -6.264 -1.601 1.00 0.00 H -ATOM 132 HD13 ILE B 2 -3.518 -5.693 -1.140 1.00 0.00 H -ATOM 133 C ILE B 2 -1.541 -2.648 2.322 1.00 0.00 C -ATOM 134 O ILE B 2 -2.189 -1.776 1.770 1.00 0.00 O -ATOM 135 N ILE B 3 -1.650 -2.774 3.630 1.00 0.00 N -ATOM 136 H ILE B 3 -1.136 -3.526 4.085 1.00 0.00 H -ATOM 137 CA ILE B 3 -1.926 -1.729 4.564 1.00 0.00 C -ATOM 138 HA ILE B 3 -1.875 -0.833 4.032 1.00 0.00 H -ATOM 139 CB ILE B 3 -3.289 -1.885 5.230 1.00 0.00 C -ATOM 140 HB ILE B 3 -3.267 -2.803 5.869 1.00 0.00 H -ATOM 141 CG2 ILE B 3 -3.534 -0.688 6.187 1.00 0.00 C -ATOM 142 HG21 ILE B 3 -3.513 0.295 5.680 1.00 0.00 H -ATOM 143 HG22 ILE B 3 -4.468 -0.808 6.687 1.00 0.00 H -ATOM 144 HG23 ILE B 3 -2.784 -0.687 6.989 1.00 0.00 H -ATOM 145 CG1 ILE B 3 -4.501 -1.846 4.338 1.00 0.00 C -ATOM 146 HG12 ILE B 3 -5.450 -1.568 4.965 1.00 0.00 H -ATOM 147 HG13 ILE B 3 -4.338 -1.014 3.575 1.00 0.00 H -ATOM 148 CD1 ILE B 3 -4.837 -3.180 3.659 1.00 0.00 C -ATOM 149 HD11 ILE B 3 -5.933 -3.253 3.559 1.00 0.00 H -ATOM 150 HD12 ILE B 3 -4.435 -3.271 2.640 1.00 0.00 H -ATOM 151 HD13 ILE B 3 -4.543 -4.000 4.298 1.00 0.00 H -ATOM 152 C ILE B 3 -0.596 -1.685 5.541 1.00 0.00 C -ATOM 153 O ILE B 3 -0.073 -2.744 5.771 1.00 0.00 O -ATOM 154 N ILE B 4 -0.114 -0.596 6.103 1.00 0.00 N -ATOM 155 H ILE B 4 0.435 -0.985 6.890 1.00 0.00 H -ATOM 156 CA ILE B 4 0.493 0.654 5.486 1.00 0.00 C -ATOM 157 HA ILE B 4 0.916 1.261 6.204 1.00 0.00 H -ATOM 158 CB ILE B 4 1.722 0.267 4.599 1.00 0.00 C -ATOM 159 HB ILE B 4 1.480 -0.586 3.926 1.00 0.00 H -ATOM 160 CG2 ILE B 4 2.152 1.419 3.617 1.00 0.00 C -ATOM 161 HG21 ILE B 4 2.469 2.352 4.183 1.00 0.00 H -ATOM 162 HG22 ILE B 4 2.888 1.074 2.832 1.00 0.00 H -ATOM 163 HG23 ILE B 4 1.250 1.731 3.021 1.00 0.00 H -ATOM 164 CG1 ILE B 4 3.000 -0.175 5.409 1.00 0.00 C -ATOM 165 HG12 ILE B 4 3.416 0.615 5.967 1.00 0.00 H -ATOM 166 HG13 ILE B 4 2.650 -1.013 6.035 1.00 0.00 H -ATOM 167 CD1 ILE B 4 4.130 -0.806 4.596 1.00 0.00 C -ATOM 168 HD11 ILE B 4 4.687 -0.151 3.886 1.00 0.00 H -ATOM 169 HD12 ILE B 4 4.930 -1.208 5.170 1.00 0.00 H -ATOM 170 HD13 ILE B 4 3.690 -1.654 4.023 1.00 0.00 H -ATOM 171 C ILE B 4 -0.499 1.621 4.928 1.00 0.00 C -ATOM 172 O ILE B 4 -1.422 1.304 4.198 1.00 0.00 O -ATOM 173 N ILE B 5 -0.204 2.933 5.010 1.00 0.00 N -ATOM 174 H ILE B 5 0.644 3.215 5.486 1.00 0.00 H -ATOM 175 CA ILE B 5 -0.961 4.047 4.520 1.00 0.00 C -ATOM 176 HA ILE B 5 -1.972 3.951 4.930 1.00 0.00 H -ATOM 177 CB ILE B 5 -0.463 5.382 5.232 1.00 0.00 C -ATOM 178 HB ILE B 5 -0.483 5.276 6.355 1.00 0.00 H -ATOM 179 CG2 ILE B 5 0.986 5.765 4.919 1.00 0.00 C -ATOM 180 HG21 ILE B 5 1.634 4.948 5.120 1.00 0.00 H -ATOM 181 HG22 ILE B 5 1.113 5.985 3.878 1.00 0.00 H -ATOM 182 HG23 ILE B 5 1.289 6.638 5.483 1.00 0.00 H -ATOM 183 CG1 ILE B 5 -1.407 6.518 4.794 1.00 0.00 C -ATOM 184 HG12 ILE B 5 -1.073 7.376 5.473 1.00 0.00 H -ATOM 185 HG13 ILE B 5 -1.169 6.906 3.784 1.00 0.00 H -ATOM 186 CD1 ILE B 5 -2.938 6.488 4.954 1.00 0.00 C -ATOM 187 HD11 ILE B 5 -3.283 6.289 6.013 1.00 0.00 H -ATOM 188 HD12 ILE B 5 -3.397 7.383 4.578 1.00 0.00 H -ATOM 189 HD13 ILE B 5 -3.441 5.787 4.271 1.00 0.00 H -ATOM 190 C ILE B 5 -1.103 4.068 3.020 1.00 0.00 C -ATOM 191 O ILE B 5 -0.048 4.021 2.363 1.00 0.00 O -ATOM 192 OXT ILE B 5 -2.173 4.145 2.367 1.00 0.00 O +ATOM 95 N ILE B 1 4.565 -6.241 -4.126 1.00 0.00 N +ATOM 96 H ILE B 1 5.013 -7.125 -4.116 1.00 0.00 H +ATOM 97 H2 ILE B 1 4.803 -5.715 -3.343 1.00 0.00 H +ATOM 98 H3 ILE B 1 4.917 -5.721 -4.937 1.00 0.00 H +ATOM 99 CA ILE B 1 3.099 -6.558 -4.356 1.00 0.00 C +ATOM 100 HA ILE B 1 3.037 -6.837 -5.454 1.00 0.00 H +ATOM 101 CB ILE B 1 2.588 -7.712 -3.459 1.00 0.00 C +ATOM 102 HB ILE B 1 3.272 -8.585 -3.720 1.00 0.00 H +ATOM 103 CG2 ILE B 1 2.678 -7.380 -1.947 1.00 0.00 C +ATOM 104 HG21 ILE B 1 1.909 -6.680 -1.612 1.00 0.00 H +ATOM 105 HG22 ILE B 1 2.517 -8.331 -1.378 1.00 0.00 H +ATOM 106 HG23 ILE B 1 3.616 -6.949 -1.673 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.124 -8.188 -3.753 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.437 -7.437 -3.357 1.00 0.00 H +ATOM 109 HG13 ILE B 1 0.886 -9.076 -3.228 1.00 0.00 H +ATOM 110 CD1 ILE B 1 0.760 -8.506 -5.245 1.00 0.00 C +ATOM 111 HD11 ILE B 1 -0.357 -8.678 -5.348 1.00 0.00 H +ATOM 112 HD12 ILE B 1 0.920 -7.627 -5.796 1.00 0.00 H +ATOM 113 HD13 ILE B 1 1.343 -9.394 -5.683 1.00 0.00 H +ATOM 114 C ILE B 1 2.276 -5.285 -4.097 1.00 0.00 C +ATOM 115 O ILE B 1 2.730 -4.290 -3.544 1.00 0.00 O +ATOM 116 N ILE B 2 1.130 -5.163 -4.748 1.00 0.00 N +ATOM 117 H ILE B 2 0.724 -5.967 -5.133 1.00 0.00 H +ATOM 118 CA ILE B 2 0.267 -3.939 -4.798 1.00 0.00 C +ATOM 119 HA ILE B 2 0.958 -3.083 -4.921 1.00 0.00 H +ATOM 120 CB ILE B 2 -0.441 -4.094 -6.201 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.328 -5.132 -6.615 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -1.900 -3.576 -6.265 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -1.957 -2.554 -6.040 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.343 -3.639 -7.231 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.546 -4.085 -5.505 1.00 0.00 H +ATOM 126 CG1 ILE B 2 0.291 -3.378 -7.334 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -0.297 -3.677 -8.221 1.00 0.00 H +ATOM 128 HG13 ILE B 2 0.251 -2.302 -7.178 1.00 0.00 H +ATOM 129 CD1 ILE B 2 1.714 -3.863 -7.451 1.00 0.00 C +ATOM 130 HD11 ILE B 2 1.768 -4.970 -7.540 1.00 0.00 H +ATOM 131 HD12 ILE B 2 2.098 -3.419 -8.390 1.00 0.00 H +ATOM 132 HD13 ILE B 2 2.317 -3.499 -6.704 1.00 0.00 H +ATOM 133 C ILE B 2 -0.649 -3.886 -3.574 1.00 0.00 C +ATOM 134 O ILE B 2 -0.884 -4.917 -2.933 1.00 0.00 O +ATOM 135 N ILE B 3 -1.134 -2.780 -3.116 1.00 0.00 N +ATOM 136 H ILE B 3 -1.541 -2.689 -2.210 1.00 0.00 H +ATOM 137 CA ILE B 3 -0.740 -1.430 -3.658 1.00 0.00 C +ATOM 138 HA ILE B 3 -0.481 -1.527 -4.745 1.00 0.00 H +ATOM 139 CB ILE B 3 -1.997 -0.513 -3.657 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.696 -1.030 -4.245 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -2.563 -0.296 -2.202 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.431 0.320 -2.369 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -2.815 -1.324 -1.800 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -1.761 0.201 -1.676 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -1.694 0.840 -4.353 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -2.484 1.543 -4.059 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -0.747 1.136 -3.957 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -1.500 0.823 -5.860 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -2.395 0.412 -6.228 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -1.351 1.857 -6.260 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -0.625 0.234 -6.210 1.00 0.00 H +ATOM 152 C ILE B 3 0.502 -0.873 -2.886 1.00 0.00 C +ATOM 153 O ILE B 3 0.705 -1.233 -1.709 1.00 0.00 O +ATOM 154 N ILE B 4 1.389 -0.188 -3.496 1.00 0.00 N +ATOM 155 H ILE B 4 1.184 0.073 -4.500 1.00 0.00 H +ATOM 156 CA ILE B 4 2.372 0.767 -2.862 1.00 0.00 C +ATOM 157 HA ILE B 4 2.400 0.638 -1.781 1.00 0.00 H +ATOM 158 CB ILE B 4 3.776 0.559 -3.492 1.00 0.00 C +ATOM 159 HB ILE B 4 3.665 0.872 -4.501 1.00 0.00 H +ATOM 160 CG2 ILE B 4 4.749 1.542 -2.798 1.00 0.00 C +ATOM 161 HG21 ILE B 4 4.793 1.390 -1.760 1.00 0.00 H +ATOM 162 HG22 ILE B 4 5.742 1.344 -3.103 1.00 0.00 H +ATOM 163 HG23 ILE B 4 4.546 2.614 -3.032 1.00 0.00 H +ATOM 164 CG1 ILE B 4 4.388 -0.831 -3.481 1.00 0.00 C +ATOM 165 HG12 ILE B 4 5.471 -0.892 -3.302 1.00 0.00 H +ATOM 166 HG13 ILE B 4 3.930 -1.452 -2.729 1.00 0.00 H +ATOM 167 CD1 ILE B 4 4.262 -1.523 -4.875 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.816 -1.071 -5.682 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.496 -2.593 -4.754 1.00 0.00 H +ATOM 170 HD13 ILE B 4 3.166 -1.485 -5.121 1.00 0.00 H +ATOM 171 C ILE B 4 1.746 2.135 -3.206 1.00 0.00 C +ATOM 172 O ILE B 4 1.305 2.238 -4.337 1.00 0.00 O +ATOM 173 N ILE B 5 1.800 3.074 -2.199 1.00 0.00 N +ATOM 174 H ILE B 5 2.502 2.983 -1.473 1.00 0.00 H +ATOM 175 CA ILE B 5 0.614 3.783 -1.672 1.00 0.00 C +ATOM 176 HA ILE B 5 0.945 4.343 -0.839 1.00 0.00 H +ATOM 177 CB ILE B 5 0.015 4.793 -2.672 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.619 5.500 -2.089 1.00 0.00 H +ATOM 179 CG2 ILE B 5 1.151 5.596 -3.314 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.794 4.937 -3.819 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.625 6.257 -3.982 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.763 6.160 -2.584 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -0.895 4.252 -3.783 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -0.271 4.091 -4.676 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.214 3.305 -3.450 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -2.107 5.102 -4.229 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -1.802 6.045 -4.607 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -2.671 4.525 -4.955 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -2.715 5.238 -3.323 1.00 0.00 H +ATOM 190 C ILE B 5 -0.418 2.916 -0.930 1.00 0.00 C +ATOM 191 O ILE B 5 -0.173 1.703 -0.730 1.00 0.00 O +ATOM 192 OXT ILE B 5 -1.318 3.501 -0.256 1.00 0.00 O TER 193 ILE B 5 -ATOM 194 N LEU C 1 -1.071 6.045 0.613 1.00 0.00 N -ATOM 195 H LEU C 1 -0.086 6.118 0.826 1.00 0.00 H -ATOM 196 H2 LEU C 1 -1.562 5.410 1.307 1.00 0.00 H -ATOM 197 H3 LEU C 1 -1.494 6.957 0.629 1.00 0.00 H -ATOM 198 CA LEU C 1 -1.277 5.450 -0.724 1.00 0.00 C -ATOM 199 HA LEU C 1 -2.395 5.306 -0.853 1.00 0.00 H -ATOM 200 CB LEU C 1 -0.702 6.317 -1.790 1.00 0.00 C -ATOM 201 HB2 LEU C 1 -1.136 7.246 -1.644 1.00 0.00 H -ATOM 202 HB3 LEU C 1 0.375 6.311 -1.640 1.00 0.00 H -ATOM 203 CG LEU C 1 -1.009 6.004 -3.220 1.00 0.00 C -ATOM 204 HG LEU C 1 -0.916 6.910 -3.826 1.00 0.00 H -ATOM 205 CD1 LEU C 1 -0.005 4.957 -3.801 1.00 0.00 C -ATOM 206 HD11 LEU C 1 -0.192 3.978 -3.438 1.00 0.00 H -ATOM 207 HD12 LEU C 1 -0.131 4.981 -4.868 1.00 0.00 H -ATOM 208 HD13 LEU C 1 1.001 5.136 -3.636 1.00 0.00 H -ATOM 209 CD2 LEU C 1 -2.426 5.528 -3.440 1.00 0.00 C -ATOM 210 HD21 LEU C 1 -3.106 6.253 -2.981 1.00 0.00 H -ATOM 211 HD22 LEU C 1 -2.694 5.398 -4.475 1.00 0.00 H -ATOM 212 HD23 LEU C 1 -2.612 4.618 -2.903 1.00 0.00 H -ATOM 213 C LEU C 1 -0.772 3.995 -0.725 1.00 0.00 C -ATOM 214 O LEU C 1 -1.624 3.096 -0.499 1.00 0.00 O -ATOM 215 N LEU C 2 0.484 3.698 -0.964 1.00 0.00 N -ATOM 216 H LEU C 2 1.113 4.442 -1.244 1.00 0.00 H -ATOM 217 CA LEU C 2 1.287 2.783 -0.187 1.00 0.00 C -ATOM 218 HA LEU C 2 1.056 2.725 0.865 1.00 0.00 H -ATOM 219 CB LEU C 2 1.131 1.270 -0.782 1.00 0.00 C -ATOM 220 HB2 LEU C 2 0.268 1.030 -1.373 1.00 0.00 H -ATOM 221 HB3 LEU C 2 1.932 1.068 -1.539 1.00 0.00 H -ATOM 222 CG LEU C 2 1.234 0.154 0.288 1.00 0.00 C -ATOM 223 HG LEU C 2 1.960 0.451 1.026 1.00 0.00 H -ATOM 224 CD1 LEU C 2 -0.041 0.101 1.129 1.00 0.00 C -ATOM 225 HD11 LEU C 2 -0.907 -0.043 0.511 1.00 0.00 H -ATOM 226 HD12 LEU C 2 0.123 -0.785 1.770 1.00 0.00 H -ATOM 227 HD13 LEU C 2 -0.126 1.013 1.769 1.00 0.00 H -ATOM 228 CD2 LEU C 2 1.498 -1.237 -0.266 1.00 0.00 C -ATOM 229 HD21 LEU C 2 2.390 -1.262 -0.903 1.00 0.00 H -ATOM 230 HD22 LEU C 2 1.507 -1.895 0.608 1.00 0.00 H -ATOM 231 HD23 LEU C 2 0.636 -1.493 -0.890 1.00 0.00 H -ATOM 232 C LEU C 2 2.785 3.188 -0.162 1.00 0.00 C -ATOM 233 O LEU C 2 3.526 3.371 -1.150 1.00 0.00 O -ATOM 234 N LEU C 3 3.330 3.093 1.111 1.00 0.00 N -ATOM 235 H LEU C 3 2.700 3.271 1.896 1.00 0.00 H -ATOM 236 CA LEU C 3 4.744 3.177 1.290 1.00 0.00 C -ATOM 237 HA LEU C 3 5.187 3.768 0.473 1.00 0.00 H -ATOM 238 CB LEU C 3 5.161 3.836 2.648 1.00 0.00 C -ATOM 239 HB2 LEU C 3 5.018 3.117 3.470 1.00 0.00 H -ATOM 240 HB3 LEU C 3 6.245 4.116 2.640 1.00 0.00 H -ATOM 241 CG LEU C 3 4.480 5.181 3.054 1.00 0.00 C -ATOM 242 HG LEU C 3 3.402 5.185 3.097 1.00 0.00 H -ATOM 243 CD1 LEU C 3 4.820 5.391 4.523 1.00 0.00 C -ATOM 244 HD11 LEU C 3 5.909 5.475 4.658 1.00 0.00 H -ATOM 245 HD12 LEU C 3 4.359 6.268 4.876 1.00 0.00 H -ATOM 246 HD13 LEU C 3 4.534 4.549 5.161 1.00 0.00 H -ATOM 247 CD2 LEU C 3 4.876 6.369 2.197 1.00 0.00 C -ATOM 248 HD21 LEU C 3 5.950 6.229 1.930 1.00 0.00 H -ATOM 249 HD22 LEU C 3 4.454 6.337 1.199 1.00 0.00 H -ATOM 250 HD23 LEU C 3 4.835 7.401 2.679 1.00 0.00 H -ATOM 251 C LEU C 3 5.443 1.824 1.144 1.00 0.00 C -ATOM 252 O LEU C 3 6.407 1.506 1.877 1.00 0.00 O -ATOM 253 N LEU C 4 4.950 0.996 0.240 1.00 0.00 N -ATOM 254 H LEU C 4 4.044 1.309 -0.115 1.00 0.00 H -ATOM 255 CA LEU C 4 5.467 -0.345 -0.114 1.00 0.00 C -ATOM 256 HA LEU C 4 6.609 -0.313 -0.167 1.00 0.00 H -ATOM 257 CB LEU C 4 5.053 -1.385 0.973 1.00 0.00 C -ATOM 258 HB2 LEU C 4 5.563 -1.047 1.884 1.00 0.00 H -ATOM 259 HB3 LEU C 4 3.944 -1.331 1.057 1.00 0.00 H -ATOM 260 CG LEU C 4 5.450 -2.822 0.876 1.00 0.00 C -ATOM 261 HG LEU C 4 5.199 -3.338 -0.054 1.00 0.00 H -ATOM 262 CD1 LEU C 4 6.922 -3.021 1.292 1.00 0.00 C -ATOM 263 HD11 LEU C 4 7.136 -2.686 2.276 1.00 0.00 H -ATOM 264 HD12 LEU C 4 7.220 -4.048 1.123 1.00 0.00 H -ATOM 265 HD13 LEU C 4 7.447 -2.408 0.587 1.00 0.00 H -ATOM 266 CD2 LEU C 4 4.628 -3.545 1.948 1.00 0.00 C -ATOM 267 HD21 LEU C 4 3.600 -3.650 1.569 1.00 0.00 H -ATOM 268 HD22 LEU C 4 5.039 -4.538 2.058 1.00 0.00 H -ATOM 269 HD23 LEU C 4 4.695 -3.023 2.917 1.00 0.00 H -ATOM 270 C LEU C 4 5.165 -0.744 -1.583 1.00 0.00 C -ATOM 271 O LEU C 4 5.180 -1.945 -1.931 1.00 0.00 O -ATOM 272 N LEU C 5 4.773 0.181 -2.426 1.00 0.00 N -ATOM 273 H LEU C 5 4.479 1.044 -2.002 1.00 0.00 H -ATOM 274 CA LEU C 5 4.668 0.115 -3.941 1.00 0.00 C -ATOM 275 HA LEU C 5 4.353 1.108 -4.260 1.00 0.00 H -ATOM 276 CB LEU C 5 6.092 -0.219 -4.534 1.00 0.00 C -ATOM 277 HB2 LEU C 5 6.460 -1.139 -4.169 1.00 0.00 H -ATOM 278 HB3 LEU C 5 6.087 -0.261 -5.590 1.00 0.00 H -ATOM 279 CG LEU C 5 7.140 0.861 -4.134 1.00 0.00 C -ATOM 280 HG LEU C 5 6.903 1.158 -3.118 1.00 0.00 H -ATOM 281 CD1 LEU C 5 8.622 0.495 -4.141 1.00 0.00 C -ATOM 282 HD11 LEU C 5 8.976 0.294 -5.192 1.00 0.00 H -ATOM 283 HD12 LEU C 5 9.140 1.370 -3.799 1.00 0.00 H -ATOM 284 HD13 LEU C 5 8.788 -0.367 -3.507 1.00 0.00 H -ATOM 285 CD2 LEU C 5 6.986 2.009 -5.116 1.00 0.00 C -ATOM 286 HD21 LEU C 5 5.943 2.252 -5.035 1.00 0.00 H -ATOM 287 HD22 LEU C 5 7.699 2.817 -4.874 1.00 0.00 H -ATOM 288 HD23 LEU C 5 7.190 1.733 -6.153 1.00 0.00 H -ATOM 289 C LEU C 5 3.516 -0.865 -4.331 1.00 0.00 C -ATOM 290 O LEU C 5 2.486 -0.774 -3.640 1.00 0.00 O -ATOM 291 OXT LEU C 5 3.634 -1.492 -5.400 1.00 0.00 O +ATOM 194 N LEU C 1 0.662 -0.076 0.896 1.00 0.00 N +ATOM 195 H LEU C 1 0.829 0.724 1.517 1.00 0.00 H +ATOM 196 H2 LEU C 1 0.218 0.242 0.038 1.00 0.00 H +ATOM 197 H3 LEU C 1 1.582 -0.425 0.640 1.00 0.00 H +ATOM 198 CA LEU C 1 -0.168 -1.077 1.628 1.00 0.00 C +ATOM 199 HA LEU C 1 0.424 -1.366 2.500 1.00 0.00 H +ATOM 200 CB LEU C 1 -1.454 -0.398 2.186 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.105 0.565 2.560 1.00 0.00 H +ATOM 202 HB3 LEU C 1 -2.164 -0.368 1.322 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.933 -1.196 3.397 1.00 0.00 C +ATOM 204 HG LEU C 1 -2.060 -2.192 3.065 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -0.919 -1.152 4.506 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -0.685 -0.123 4.729 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.463 -1.596 5.395 1.00 0.00 H +ATOM 208 HD13 LEU C 1 -0.029 -1.678 4.342 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.303 -0.751 3.829 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.947 -0.750 2.961 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.700 -1.404 4.657 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -3.264 0.284 4.186 1.00 0.00 H +ATOM 213 C LEU C 1 -0.486 -2.261 0.776 1.00 0.00 C +ATOM 214 O LEU C 1 -1.619 -2.301 0.229 1.00 0.00 O +ATOM 215 N LEU C 2 0.381 -3.333 0.612 1.00 0.00 N +ATOM 216 H LEU C 2 0.077 -3.962 -0.143 1.00 0.00 H +ATOM 217 CA LEU C 2 1.646 -3.653 1.201 1.00 0.00 C +ATOM 218 HA LEU C 2 1.580 -4.686 1.588 1.00 0.00 H +ATOM 219 CB LEU C 2 2.682 -3.615 0.062 1.00 0.00 C +ATOM 220 HB2 LEU C 2 2.344 -4.227 -0.758 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.684 -2.574 -0.311 1.00 0.00 H +ATOM 222 CG LEU C 2 4.144 -3.935 0.429 1.00 0.00 C +ATOM 223 HG LEU C 2 4.551 -3.121 0.958 1.00 0.00 H +ATOM 224 CD1 LEU C 2 4.316 -5.209 1.281 1.00 0.00 C +ATOM 225 HD11 LEU C 2 3.786 -5.980 0.865 1.00 0.00 H +ATOM 226 HD12 LEU C 2 5.439 -5.361 1.250 1.00 0.00 H +ATOM 227 HD13 LEU C 2 4.125 -5.011 2.320 1.00 0.00 H +ATOM 228 CD2 LEU C 2 4.893 -4.159 -0.887 1.00 0.00 C +ATOM 229 HD21 LEU C 2 4.891 -3.295 -1.527 1.00 0.00 H +ATOM 230 HD22 LEU C 2 5.914 -4.549 -0.787 1.00 0.00 H +ATOM 231 HD23 LEU C 2 4.321 -4.949 -1.404 1.00 0.00 H +ATOM 232 C LEU C 2 2.214 -2.700 2.324 1.00 0.00 C +ATOM 233 O LEU C 2 2.537 -1.586 2.073 1.00 0.00 O +ATOM 234 N LEU C 3 2.379 -3.185 3.577 1.00 0.00 N +ATOM 235 H LEU C 3 2.161 -4.166 3.758 1.00 0.00 H +ATOM 236 CA LEU C 3 3.222 -2.456 4.550 1.00 0.00 C +ATOM 237 HA LEU C 3 2.766 -1.496 4.666 1.00 0.00 H +ATOM 238 CB LEU C 3 3.176 -3.024 5.941 1.00 0.00 C +ATOM 239 HB2 LEU C 3 3.600 -4.007 5.978 1.00 0.00 H +ATOM 240 HB3 LEU C 3 3.825 -2.354 6.543 1.00 0.00 H +ATOM 241 CG LEU C 3 1.704 -3.029 6.477 1.00 0.00 C +ATOM 242 HG LEU C 3 1.145 -2.248 6.088 1.00 0.00 H +ATOM 243 CD1 LEU C 3 0.891 -4.300 6.148 1.00 0.00 C +ATOM 244 HD11 LEU C 3 1.340 -5.236 6.593 1.00 0.00 H +ATOM 245 HD12 LEU C 3 -0.105 -4.120 6.507 1.00 0.00 H +ATOM 246 HD13 LEU C 3 0.839 -4.486 5.097 1.00 0.00 H +ATOM 247 CD2 LEU C 3 1.629 -2.837 7.945 1.00 0.00 C +ATOM 248 HD21 LEU C 3 2.147 -3.690 8.413 1.00 0.00 H +ATOM 249 HD22 LEU C 3 2.153 -1.980 8.236 1.00 0.00 H +ATOM 250 HD23 LEU C 3 0.579 -2.735 8.229 1.00 0.00 H +ATOM 251 C LEU C 3 4.692 -2.208 4.099 1.00 0.00 C +ATOM 252 O LEU C 3 5.500 -3.096 3.872 1.00 0.00 O +ATOM 253 N LEU C 4 4.776 -0.903 3.917 1.00 0.00 N +ATOM 254 H LEU C 4 4.008 -0.395 4.320 1.00 0.00 H +ATOM 255 CA LEU C 4 5.846 -0.184 3.268 1.00 0.00 C +ATOM 256 HA LEU C 4 6.791 -0.277 3.819 1.00 0.00 H +ATOM 257 CB LEU C 4 6.022 -0.807 1.850 1.00 0.00 C +ATOM 258 HB2 LEU C 4 6.594 -1.762 1.920 1.00 0.00 H +ATOM 259 HB3 LEU C 4 5.010 -1.043 1.464 1.00 0.00 H +ATOM 260 CG LEU C 4 6.706 0.001 0.798 1.00 0.00 C +ATOM 261 HG LEU C 4 6.247 1.040 0.716 1.00 0.00 H +ATOM 262 CD1 LEU C 4 8.195 0.160 1.087 1.00 0.00 C +ATOM 263 HD11 LEU C 4 8.786 -0.744 1.113 1.00 0.00 H +ATOM 264 HD12 LEU C 4 8.674 0.733 0.346 1.00 0.00 H +ATOM 265 HD13 LEU C 4 8.395 0.750 1.999 1.00 0.00 H +ATOM 266 CD2 LEU C 4 6.486 -0.673 -0.512 1.00 0.00 C +ATOM 267 HD21 LEU C 4 5.400 -0.776 -0.664 1.00 0.00 H +ATOM 268 HD22 LEU C 4 6.827 -0.013 -1.303 1.00 0.00 H +ATOM 269 HD23 LEU C 4 6.880 -1.680 -0.496 1.00 0.00 H +ATOM 270 C LEU C 4 5.429 1.271 3.254 1.00 0.00 C +ATOM 271 O LEU C 4 6.254 2.127 3.541 1.00 0.00 O +ATOM 272 N LEU C 5 4.147 1.546 2.875 1.00 0.00 N +ATOM 273 H LEU C 5 3.633 0.710 2.677 1.00 0.00 H +ATOM 274 CA LEU C 5 3.450 2.822 2.542 1.00 0.00 C +ATOM 275 HA LEU C 5 3.958 3.487 3.199 1.00 0.00 H +ATOM 276 CB LEU C 5 3.656 3.364 1.027 1.00 0.00 C +ATOM 277 HB2 LEU C 5 4.173 2.579 0.387 1.00 0.00 H +ATOM 278 HB3 LEU C 5 2.655 3.569 0.593 1.00 0.00 H +ATOM 279 CG LEU C 5 4.616 4.580 0.884 1.00 0.00 C +ATOM 280 HG LEU C 5 4.295 5.397 1.538 1.00 0.00 H +ATOM 281 CD1 LEU C 5 6.057 4.240 1.209 1.00 0.00 C +ATOM 282 HD11 LEU C 5 6.355 3.313 0.698 1.00 0.00 H +ATOM 283 HD12 LEU C 5 6.686 5.063 0.850 1.00 0.00 H +ATOM 284 HD13 LEU C 5 6.227 4.108 2.319 1.00 0.00 H +ATOM 285 CD2 LEU C 5 4.610 4.996 -0.595 1.00 0.00 C +ATOM 286 HD21 LEU C 5 3.674 5.268 -0.970 1.00 0.00 H +ATOM 287 HD22 LEU C 5 5.272 5.836 -0.822 1.00 0.00 H +ATOM 288 HD23 LEU C 5 4.882 4.162 -1.232 1.00 0.00 H +ATOM 289 C LEU C 5 2.032 2.637 3.101 1.00 0.00 C +ATOM 290 O LEU C 5 1.460 1.543 2.951 1.00 0.00 O +ATOM 291 OXT LEU C 5 1.452 3.626 3.633 1.00 0.00 O TER 292 LEU C 5 ENDMDL MODEL 5 -ATOM 1 N HIS A 1 -2.810 1.451 1.629 1.00 0.00 N -ATOM 2 H HIS A 1 -2.512 1.338 0.658 1.00 0.00 H -ATOM 3 H2 HIS A 1 -2.574 0.761 2.275 1.00 0.00 H -ATOM 4 H3 HIS A 1 -2.313 2.232 1.988 1.00 0.00 H -ATOM 5 CA HIS A 1 -4.193 1.884 1.700 1.00 0.00 C -ATOM 6 HA HIS A 1 -4.256 2.840 1.201 1.00 0.00 H -ATOM 7 CB HIS A 1 -4.688 2.036 3.082 1.00 0.00 C -ATOM 8 HB2 HIS A 1 -4.867 1.103 3.596 1.00 0.00 H -ATOM 9 HB3 HIS A 1 -3.942 2.681 3.644 1.00 0.00 H -ATOM 10 CG HIS A 1 -6.023 2.812 3.109 1.00 0.00 C -ATOM 11 ND1 HIS A 1 -6.394 3.903 2.257 1.00 0.00 N -ATOM 12 HD1 HIS A 1 -5.758 4.404 1.580 1.00 0.00 H -ATOM 13 CE1 HIS A 1 -7.460 4.534 2.812 1.00 0.00 C -ATOM 14 HE1 HIS A 1 -8.023 5.392 2.444 1.00 0.00 H -ATOM 15 NE2 HIS A 1 -7.799 3.831 3.927 1.00 0.00 N -ATOM 16 HE2 HIS A 1 -8.360 4.125 4.707 1.00 0.00 H -ATOM 17 CD2 HIS A 1 -6.892 2.829 4.134 1.00 0.00 C -ATOM 18 HD2 HIS A 1 -6.818 2.213 5.030 1.00 0.00 H -ATOM 19 C HIS A 1 -5.020 0.957 0.809 1.00 0.00 C -ATOM 20 O HIS A 1 -5.840 1.395 0.031 1.00 0.00 O -ATOM 21 N HIS A 2 -4.914 -0.326 0.918 1.00 0.00 N -ATOM 22 H HIS A 2 -4.148 -0.630 1.469 1.00 0.00 H -ATOM 23 CA HIS A 2 -5.572 -1.360 0.131 1.00 0.00 C -ATOM 24 HA HIS A 2 -5.165 -2.287 0.583 1.00 0.00 H -ATOM 25 CB HIS A 2 -7.141 -1.513 0.404 1.00 0.00 C -ATOM 26 HB2 HIS A 2 -7.371 -1.457 1.442 1.00 0.00 H -ATOM 27 HB3 HIS A 2 -7.522 -0.637 -0.130 1.00 0.00 H -ATOM 28 CG HIS A 2 -7.751 -2.885 -0.028 1.00 0.00 C -ATOM 29 ND1 HIS A 2 -9.126 -3.121 -0.238 1.00 0.00 N -ATOM 30 HD1 HIS A 2 -9.830 -2.404 -0.238 1.00 0.00 H -ATOM 31 CE1 HIS A 2 -9.281 -4.457 -0.371 1.00 0.00 C -ATOM 32 HE1 HIS A 2 -10.186 -4.957 -0.451 1.00 0.00 H -ATOM 33 NE2 HIS A 2 -8.068 -5.114 -0.268 1.00 0.00 N -ATOM 34 HE2 HIS A 2 -7.997 -6.137 -0.391 1.00 0.00 H -ATOM 35 CD2 HIS A 2 -7.083 -4.143 -0.130 1.00 0.00 C -ATOM 36 HD2 HIS A 2 -6.078 -4.359 0.045 1.00 0.00 H -ATOM 37 C HIS A 2 -5.061 -1.472 -1.343 1.00 0.00 C -ATOM 38 O HIS A 2 -4.378 -2.433 -1.702 1.00 0.00 O -ATOM 39 N HIS A 3 -5.152 -0.371 -2.074 1.00 0.00 N -ATOM 40 H HIS A 3 -5.619 0.375 -1.603 1.00 0.00 H -ATOM 41 CA HIS A 3 -4.040 0.063 -3.033 1.00 0.00 C -ATOM 42 HA HIS A 3 -3.761 -0.746 -3.702 1.00 0.00 H -ATOM 43 CB HIS A 3 -4.582 1.330 -3.731 1.00 0.00 C -ATOM 44 HB2 HIS A 3 -5.612 1.520 -3.485 1.00 0.00 H -ATOM 45 HB3 HIS A 3 -3.886 2.140 -3.462 1.00 0.00 H -ATOM 46 CG HIS A 3 -4.543 1.248 -5.217 1.00 0.00 C -ATOM 47 ND1 HIS A 3 -3.417 1.237 -6.024 1.00 0.00 N -ATOM 48 HD1 HIS A 3 -2.461 1.329 -5.723 1.00 0.00 H -ATOM 49 CE1 HIS A 3 -3.821 1.099 -7.274 1.00 0.00 C -ATOM 50 HE1 HIS A 3 -3.169 1.062 -8.174 1.00 0.00 H -ATOM 51 NE2 HIS A 3 -5.154 0.964 -7.318 1.00 0.00 N -ATOM 52 HE2 HIS A 3 -5.737 0.830 -8.173 1.00 0.00 H -ATOM 53 CD2 HIS A 3 -5.619 1.065 -6.052 1.00 0.00 C -ATOM 54 HD2 HIS A 3 -6.710 1.047 -5.706 1.00 0.00 H -ATOM 55 C HIS A 3 -2.789 0.252 -2.120 1.00 0.00 C -ATOM 56 O HIS A 3 -2.890 0.798 -1.008 1.00 0.00 O -ATOM 57 N HIS A 4 -1.632 -0.304 -2.312 1.00 0.00 N -ATOM 58 H HIS A 4 -1.044 -0.317 -1.511 1.00 0.00 H -ATOM 59 CA HIS A 4 -0.830 -0.545 -3.583 1.00 0.00 C -ATOM 60 HA HIS A 4 0.089 -0.816 -3.133 1.00 0.00 H -ATOM 61 CB HIS A 4 -1.355 -1.642 -4.389 1.00 0.00 C -ATOM 62 HB2 HIS A 4 -1.773 -2.400 -3.740 1.00 0.00 H -ATOM 63 HB3 HIS A 4 -2.134 -1.216 -4.980 1.00 0.00 H -ATOM 64 CG HIS A 4 -0.304 -2.260 -5.255 1.00 0.00 C -ATOM 65 ND1 HIS A 4 -0.131 -2.091 -6.610 1.00 0.00 N -ATOM 66 HD1 HIS A 4 -0.680 -1.384 -7.130 1.00 0.00 H -ATOM 67 CE1 HIS A 4 0.966 -2.643 -6.973 1.00 0.00 C -ATOM 68 HE1 HIS A 4 1.359 -2.663 -7.993 1.00 0.00 H -ATOM 69 NE2 HIS A 4 1.557 -3.215 -5.889 1.00 0.00 N -ATOM 70 HE2 HIS A 4 2.541 -3.241 -5.781 1.00 0.00 H -ATOM 71 CD2 HIS A 4 0.745 -2.990 -4.777 1.00 0.00 C -ATOM 72 HD2 HIS A 4 1.011 -3.115 -3.678 1.00 0.00 H -ATOM 73 C HIS A 4 -0.497 0.748 -4.316 1.00 0.00 C -ATOM 74 O HIS A 4 -1.360 1.609 -4.314 1.00 0.00 O -ATOM 75 N HIS A 5 0.608 0.856 -5.024 1.00 0.00 N -ATOM 76 H HIS A 5 1.439 0.148 -4.863 1.00 0.00 H -ATOM 77 CA HIS A 5 0.648 1.719 -6.153 1.00 0.00 C -ATOM 78 HA HIS A 5 0.738 2.725 -5.722 1.00 0.00 H -ATOM 79 CB HIS A 5 2.073 1.658 -6.733 1.00 0.00 C -ATOM 80 HB2 HIS A 5 2.819 1.727 -5.952 1.00 0.00 H -ATOM 81 HB3 HIS A 5 2.236 0.720 -7.274 1.00 0.00 H -ATOM 82 CG HIS A 5 2.389 2.755 -7.754 1.00 0.00 C -ATOM 83 ND1 HIS A 5 1.487 3.506 -8.489 1.00 0.00 N -ATOM 84 HD1 HIS A 5 0.460 3.288 -8.447 1.00 0.00 H -ATOM 85 CE1 HIS A 5 2.135 4.338 -9.327 1.00 0.00 C -ATOM 86 HE1 HIS A 5 1.619 5.054 -10.000 1.00 0.00 H -ATOM 87 NE2 HIS A 5 3.468 4.142 -9.097 1.00 0.00 N -ATOM 88 HE2 HIS A 5 4.132 4.422 -9.758 1.00 0.00 H -ATOM 89 CD2 HIS A 5 3.649 3.132 -8.143 1.00 0.00 C -ATOM 90 HD2 HIS A 5 4.623 2.765 -7.825 1.00 0.00 H -ATOM 91 C HIS A 5 -0.485 1.539 -7.142 1.00 0.00 C -ATOM 92 O HIS A 5 -0.892 2.617 -7.613 1.00 0.00 O -ATOM 93 OXT HIS A 5 -0.939 0.399 -7.331 1.00 0.00 O +ATOM 1 N HIS A 1 -7.464 -4.076 3.517 1.00 0.00 N +ATOM 2 H HIS A 1 -6.587 -4.399 3.907 1.00 0.00 H +ATOM 3 H2 HIS A 1 -7.725 -4.620 2.758 1.00 0.00 H +ATOM 4 H3 HIS A 1 -8.169 -4.180 4.205 1.00 0.00 H +ATOM 5 CA HIS A 1 -7.517 -2.710 3.083 1.00 0.00 C +ATOM 6 HA HIS A 1 -8.474 -2.514 2.641 1.00 0.00 H +ATOM 7 CB HIS A 1 -7.194 -1.696 4.244 1.00 0.00 C +ATOM 8 HB2 HIS A 1 -6.159 -1.672 4.364 1.00 0.00 H +ATOM 9 HB3 HIS A 1 -7.401 -0.662 3.866 1.00 0.00 H +ATOM 10 CG HIS A 1 -7.777 -1.986 5.585 1.00 0.00 C +ATOM 11 ND1 HIS A 1 -8.978 -1.451 6.112 1.00 0.00 N +ATOM 12 HD1 HIS A 1 -9.630 -0.856 5.641 1.00 0.00 H +ATOM 13 CE1 HIS A 1 -9.036 -1.776 7.426 1.00 0.00 C +ATOM 14 HE1 HIS A 1 -9.837 -1.459 8.060 1.00 0.00 H +ATOM 15 NE2 HIS A 1 -7.886 -2.470 7.746 1.00 0.00 N +ATOM 16 HE2 HIS A 1 -7.646 -2.687 8.712 1.00 0.00 H +ATOM 17 CD2 HIS A 1 -7.105 -2.619 6.602 1.00 0.00 C +ATOM 18 HD2 HIS A 1 -6.036 -2.896 6.558 1.00 0.00 H +ATOM 19 C HIS A 1 -6.455 -2.569 1.992 1.00 0.00 C +ATOM 20 O HIS A 1 -5.339 -3.099 2.109 1.00 0.00 O +ATOM 21 N HIS A 2 -6.733 -1.751 0.962 1.00 0.00 N +ATOM 22 H HIS A 2 -7.698 -1.372 0.834 1.00 0.00 H +ATOM 23 CA HIS A 2 -5.670 -0.972 0.256 1.00 0.00 C +ATOM 24 HA HIS A 2 -4.761 -1.334 0.534 1.00 0.00 H +ATOM 25 CB HIS A 2 -5.788 -1.328 -1.237 1.00 0.00 C +ATOM 26 HB2 HIS A 2 -6.843 -1.388 -1.551 1.00 0.00 H +ATOM 27 HB3 HIS A 2 -5.285 -0.556 -1.746 1.00 0.00 H +ATOM 28 CG HIS A 2 -5.061 -2.588 -1.654 1.00 0.00 C +ATOM 29 ND1 HIS A 2 -4.013 -3.301 -1.021 1.00 0.00 N +ATOM 30 HD1 HIS A 2 -3.425 -2.983 -0.199 1.00 0.00 H +ATOM 31 CE1 HIS A 2 -3.705 -4.425 -1.715 1.00 0.00 C +ATOM 32 HE1 HIS A 2 -2.854 -5.090 -1.460 1.00 0.00 H +ATOM 33 NE2 HIS A 2 -4.524 -4.395 -2.834 1.00 0.00 N +ATOM 34 HE2 HIS A 2 -4.438 -5.113 -3.587 1.00 0.00 H +ATOM 35 CD2 HIS A 2 -5.367 -3.271 -2.826 1.00 0.00 C +ATOM 36 HD2 HIS A 2 -6.121 -3.026 -3.570 1.00 0.00 H +ATOM 37 C HIS A 2 -5.749 0.528 0.667 1.00 0.00 C +ATOM 38 O HIS A 2 -6.521 0.842 1.594 1.00 0.00 O +ATOM 39 N HIS A 3 -4.851 1.393 0.229 1.00 0.00 N +ATOM 40 H HIS A 3 -4.268 1.137 -0.619 1.00 0.00 H +ATOM 41 CA HIS A 3 -4.623 2.748 0.683 1.00 0.00 C +ATOM 42 HA HIS A 3 -5.607 3.137 0.984 1.00 0.00 H +ATOM 43 CB HIS A 3 -3.720 2.537 1.955 1.00 0.00 C +ATOM 44 HB2 HIS A 3 -4.296 2.034 2.733 1.00 0.00 H +ATOM 45 HB3 HIS A 3 -3.073 1.723 1.663 1.00 0.00 H +ATOM 46 CG HIS A 3 -2.823 3.556 2.731 1.00 0.00 C +ATOM 47 ND1 HIS A 3 -3.095 4.592 3.605 1.00 0.00 N +ATOM 48 HD1 HIS A 3 -3.894 5.165 3.551 1.00 0.00 H +ATOM 49 CE1 HIS A 3 -1.966 4.940 4.320 1.00 0.00 C +ATOM 50 HE1 HIS A 3 -1.773 5.790 4.947 1.00 0.00 H +ATOM 51 NE2 HIS A 3 -0.978 4.176 3.766 1.00 0.00 N +ATOM 52 HE2 HIS A 3 0.034 4.279 3.927 1.00 0.00 H +ATOM 53 CD2 HIS A 3 -1.456 3.342 2.821 1.00 0.00 C +ATOM 54 HD2 HIS A 3 -0.881 2.651 2.219 1.00 0.00 H +ATOM 55 C HIS A 3 -4.097 3.486 -0.528 1.00 0.00 C +ATOM 56 O HIS A 3 -3.753 2.996 -1.622 1.00 0.00 O +ATOM 57 N HIS A 4 -4.327 4.828 -0.351 1.00 0.00 N +ATOM 58 H HIS A 4 -4.911 5.082 0.448 1.00 0.00 H +ATOM 59 CA HIS A 4 -3.303 5.882 -0.754 1.00 0.00 C +ATOM 60 HA HIS A 4 -2.627 5.540 -1.530 1.00 0.00 H +ATOM 61 CB HIS A 4 -3.960 7.042 -1.263 1.00 0.00 C +ATOM 62 HB2 HIS A 4 -4.636 6.834 -2.098 1.00 0.00 H +ATOM 63 HB3 HIS A 4 -4.503 7.511 -0.463 1.00 0.00 H +ATOM 64 CG HIS A 4 -3.005 8.007 -1.933 1.00 0.00 C +ATOM 65 ND1 HIS A 4 -2.003 8.747 -1.324 1.00 0.00 N +ATOM 66 HD1 HIS A 4 -1.754 8.807 -0.386 1.00 0.00 H +ATOM 67 CE1 HIS A 4 -1.286 9.309 -2.333 1.00 0.00 C +ATOM 68 HE1 HIS A 4 -0.317 9.891 -2.175 1.00 0.00 H +ATOM 69 NE2 HIS A 4 -1.794 8.983 -3.539 1.00 0.00 N +ATOM 70 HE2 HIS A 4 -1.478 9.234 -4.493 1.00 0.00 H +ATOM 71 CD2 HIS A 4 -2.831 8.133 -3.279 1.00 0.00 C +ATOM 72 HD2 HIS A 4 -3.434 7.720 -4.104 1.00 0.00 H +ATOM 73 C HIS A 4 -2.478 6.135 0.549 1.00 0.00 C +ATOM 74 O HIS A 4 -3.067 6.424 1.580 1.00 0.00 O +ATOM 75 N HIS A 5 -1.162 5.936 0.528 1.00 0.00 N +ATOM 76 H HIS A 5 -0.787 5.424 -0.241 1.00 0.00 H +ATOM 77 CA HIS A 5 -0.217 6.625 1.417 1.00 0.00 C +ATOM 78 HA HIS A 5 -0.475 6.621 2.421 1.00 0.00 H +ATOM 79 CB HIS A 5 1.160 6.001 1.315 1.00 0.00 C +ATOM 80 HB2 HIS A 5 1.121 4.907 1.403 1.00 0.00 H +ATOM 81 HB3 HIS A 5 1.495 6.178 0.285 1.00 0.00 H +ATOM 82 CG HIS A 5 2.238 6.585 2.202 1.00 0.00 C +ATOM 83 ND1 HIS A 5 2.691 6.023 3.347 1.00 0.00 N +ATOM 84 HD1 HIS A 5 2.282 5.164 3.810 1.00 0.00 H +ATOM 85 CE1 HIS A 5 3.692 6.841 3.787 1.00 0.00 C +ATOM 86 HE1 HIS A 5 4.206 6.783 4.734 1.00 0.00 H +ATOM 87 NE2 HIS A 5 3.751 7.929 3.045 1.00 0.00 N +ATOM 88 HE2 HIS A 5 4.400 8.695 3.111 1.00 0.00 H +ATOM 89 CD2 HIS A 5 2.869 7.766 2.050 1.00 0.00 C +ATOM 90 HD2 HIS A 5 2.684 8.439 1.302 1.00 0.00 H +ATOM 91 C HIS A 5 -0.252 8.068 0.983 1.00 0.00 C +ATOM 92 O HIS A 5 0.429 8.431 0.034 1.00 0.00 O +ATOM 93 OXT HIS A 5 -1.255 8.741 1.358 1.00 0.00 O TER 94 HIS A 5 -ATOM 95 N ILE B 1 2.067 -4.101 5.400 1.00 0.00 N -ATOM 96 H ILE B 1 2.592 -3.240 5.305 1.00 0.00 H -ATOM 97 H2 ILE B 1 2.595 -4.717 6.002 1.00 0.00 H -ATOM 98 H3 ILE B 1 1.101 -3.893 5.728 1.00 0.00 H -ATOM 99 CA ILE B 1 1.921 -4.765 4.086 1.00 0.00 C -ATOM 100 HA ILE B 1 2.924 -4.867 3.750 1.00 0.00 H -ATOM 101 CB ILE B 1 1.396 -6.228 4.357 1.00 0.00 C -ATOM 102 HB ILE B 1 2.051 -6.588 5.151 1.00 0.00 H -ATOM 103 CG2 ILE B 1 -0.069 -6.243 4.977 1.00 0.00 C -ATOM 104 HG21 ILE B 1 -0.835 -6.403 4.187 1.00 0.00 H -ATOM 105 HG22 ILE B 1 -0.247 -7.085 5.681 1.00 0.00 H -ATOM 106 HG23 ILE B 1 -0.284 -5.340 5.492 1.00 0.00 H -ATOM 107 CG1 ILE B 1 1.673 -7.171 3.166 1.00 0.00 C -ATOM 108 HG12 ILE B 1 0.842 -7.149 2.479 1.00 0.00 H -ATOM 109 HG13 ILE B 1 1.754 -8.205 3.538 1.00 0.00 H -ATOM 110 CD1 ILE B 1 2.945 -6.815 2.330 1.00 0.00 C -ATOM 111 HD11 ILE B 1 3.745 -6.641 3.029 1.00 0.00 H -ATOM 112 HD12 ILE B 1 3.109 -7.741 1.729 1.00 0.00 H -ATOM 113 HD13 ILE B 1 2.839 -5.980 1.683 1.00 0.00 H -ATOM 114 C ILE B 1 1.075 -3.938 3.087 1.00 0.00 C -ATOM 115 O ILE B 1 1.259 -2.744 3.035 1.00 0.00 O -ATOM 116 N ILE B 2 0.047 -4.492 2.422 1.00 0.00 N -ATOM 117 H ILE B 2 -0.039 -5.505 2.442 1.00 0.00 H -ATOM 118 CA ILE B 2 -0.827 -3.712 1.479 1.00 0.00 C -ATOM 119 HA ILE B 2 -0.134 -3.221 0.832 1.00 0.00 H -ATOM 120 CB ILE B 2 -1.620 -4.675 0.566 1.00 0.00 C -ATOM 121 HB ILE B 2 -1.123 -5.669 0.579 1.00 0.00 H -ATOM 122 CG2 ILE B 2 -3.030 -4.940 1.031 1.00 0.00 C -ATOM 123 HG21 ILE B 2 -3.654 -4.061 0.922 1.00 0.00 H -ATOM 124 HG22 ILE B 2 -3.468 -5.792 0.622 1.00 0.00 H -ATOM 125 HG23 ILE B 2 -2.847 -5.181 2.161 1.00 0.00 H -ATOM 126 CG1 ILE B 2 -1.733 -4.072 -0.872 1.00 0.00 C -ATOM 127 HG12 ILE B 2 -2.236 -3.126 -0.918 1.00 0.00 H -ATOM 128 HG13 ILE B 2 -0.744 -3.879 -1.148 1.00 0.00 H -ATOM 129 CD1 ILE B 2 -2.266 -5.004 -1.892 1.00 0.00 C -ATOM 130 HD11 ILE B 2 -2.281 -4.520 -2.805 1.00 0.00 H -ATOM 131 HD12 ILE B 2 -1.695 -5.934 -1.933 1.00 0.00 H -ATOM 132 HD13 ILE B 2 -3.302 -5.217 -1.626 1.00 0.00 H -ATOM 133 C ILE B 2 -1.704 -2.620 2.195 1.00 0.00 C -ATOM 134 O ILE B 2 -2.392 -1.766 1.642 1.00 0.00 O -ATOM 135 N ILE B 3 -1.685 -2.719 3.522 1.00 0.00 N -ATOM 136 H ILE B 3 -1.161 -3.493 3.872 1.00 0.00 H -ATOM 137 CA ILE B 3 -1.994 -1.656 4.493 1.00 0.00 C -ATOM 138 HA ILE B 3 -2.076 -0.770 3.952 1.00 0.00 H -ATOM 139 CB ILE B 3 -3.311 -1.893 5.274 1.00 0.00 C -ATOM 140 HB ILE B 3 -3.331 -2.922 5.627 1.00 0.00 H -ATOM 141 CG2 ILE B 3 -3.543 -0.958 6.436 1.00 0.00 C -ATOM 142 HG21 ILE B 3 -3.555 0.112 6.068 1.00 0.00 H -ATOM 143 HG22 ILE B 3 -4.564 -1.130 6.822 1.00 0.00 H -ATOM 144 HG23 ILE B 3 -2.951 -1.152 7.323 1.00 0.00 H -ATOM 145 CG1 ILE B 3 -4.517 -1.693 4.261 1.00 0.00 C -ATOM 146 HG12 ILE B 3 -5.350 -1.086 4.668 1.00 0.00 H -ATOM 147 HG13 ILE B 3 -4.141 -1.132 3.380 1.00 0.00 H -ATOM 148 CD1 ILE B 3 -5.066 -3.024 3.672 1.00 0.00 C -ATOM 149 HD11 ILE B 3 -5.922 -2.747 3.117 1.00 0.00 H -ATOM 150 HD12 ILE B 3 -4.374 -3.441 2.972 1.00 0.00 H -ATOM 151 HD13 ILE B 3 -5.397 -3.764 4.399 1.00 0.00 H -ATOM 152 C ILE B 3 -0.778 -1.553 5.475 1.00 0.00 C -ATOM 153 O ILE B 3 -0.263 -2.567 5.919 1.00 0.00 O -ATOM 154 N ILE B 4 -0.434 -0.413 6.041 1.00 0.00 N -ATOM 155 H ILE B 4 0.054 -0.611 6.909 1.00 0.00 H -ATOM 156 CA ILE B 4 0.210 0.784 5.448 1.00 0.00 C -ATOM 157 HA ILE B 4 0.547 1.312 6.301 1.00 0.00 H -ATOM 158 CB ILE B 4 1.410 0.344 4.571 1.00 0.00 C -ATOM 159 HB ILE B 4 0.980 -0.321 3.851 1.00 0.00 H -ATOM 160 CG2 ILE B 4 2.103 1.517 3.893 1.00 0.00 C -ATOM 161 HG21 ILE B 4 2.670 2.137 4.575 1.00 0.00 H -ATOM 162 HG22 ILE B 4 2.787 1.232 3.083 1.00 0.00 H -ATOM 163 HG23 ILE B 4 1.353 2.183 3.485 1.00 0.00 H -ATOM 164 CG1 ILE B 4 2.465 -0.419 5.399 1.00 0.00 C -ATOM 165 HG12 ILE B 4 2.914 0.271 6.145 1.00 0.00 H -ATOM 166 HG13 ILE B 4 2.025 -1.219 5.928 1.00 0.00 H -ATOM 167 CD1 ILE B 4 3.501 -1.080 4.539 1.00 0.00 C -ATOM 168 HD11 ILE B 4 4.314 -0.382 4.360 1.00 0.00 H -ATOM 169 HD12 ILE B 4 3.952 -2.006 4.971 1.00 0.00 H -ATOM 170 HD13 ILE B 4 3.102 -1.364 3.598 1.00 0.00 H -ATOM 171 C ILE B 4 -0.671 1.788 4.797 1.00 0.00 C -ATOM 172 O ILE B 4 -1.679 1.436 4.168 1.00 0.00 O -ATOM 173 N ILE B 5 -0.418 3.079 4.825 1.00 0.00 N -ATOM 174 H ILE B 5 0.509 3.341 5.264 1.00 0.00 H -ATOM 175 CA ILE B 5 -1.111 4.201 4.205 1.00 0.00 C -ATOM 176 HA ILE B 5 -2.120 4.084 4.522 1.00 0.00 H -ATOM 177 CB ILE B 5 -0.579 5.484 4.777 1.00 0.00 C -ATOM 178 HB ILE B 5 -0.682 5.332 5.847 1.00 0.00 H -ATOM 179 CG2 ILE B 5 0.904 5.858 4.415 1.00 0.00 C -ATOM 180 HG21 ILE B 5 1.506 4.947 4.391 1.00 0.00 H -ATOM 181 HG22 ILE B 5 0.928 6.427 3.451 1.00 0.00 H -ATOM 182 HG23 ILE B 5 1.228 6.588 5.244 1.00 0.00 H -ATOM 183 CG1 ILE B 5 -1.407 6.731 4.450 1.00 0.00 C -ATOM 184 HG12 ILE B 5 -1.099 7.596 4.997 1.00 0.00 H -ATOM 185 HG13 ILE B 5 -1.338 6.925 3.341 1.00 0.00 H -ATOM 186 CD1 ILE B 5 -2.881 6.540 4.896 1.00 0.00 C -ATOM 187 HD11 ILE B 5 -2.990 6.079 5.886 1.00 0.00 H -ATOM 188 HD12 ILE B 5 -3.455 7.505 4.774 1.00 0.00 H -ATOM 189 HD13 ILE B 5 -3.426 5.903 4.212 1.00 0.00 H -ATOM 190 C ILE B 5 -1.240 4.072 2.673 1.00 0.00 C -ATOM 191 O ILE B 5 -0.183 4.057 2.022 1.00 0.00 O -ATOM 192 OXT ILE B 5 -2.316 4.151 2.035 1.00 0.00 O +ATOM 95 N ILE B 1 4.608 -6.302 -3.825 1.00 0.00 N +ATOM 96 H ILE B 1 5.165 -7.177 -3.752 1.00 0.00 H +ATOM 97 H2 ILE B 1 4.620 -5.691 -3.010 1.00 0.00 H +ATOM 98 H3 ILE B 1 4.966 -5.695 -4.618 1.00 0.00 H +ATOM 99 CA ILE B 1 3.180 -6.532 -4.123 1.00 0.00 C +ATOM 100 HA ILE B 1 3.069 -6.891 -5.193 1.00 0.00 H +ATOM 101 CB ILE B 1 2.581 -7.622 -3.238 1.00 0.00 C +ATOM 102 HB ILE B 1 3.248 -8.503 -3.339 1.00 0.00 H +ATOM 103 CG2 ILE B 1 2.665 -7.269 -1.726 1.00 0.00 C +ATOM 104 HG21 ILE B 1 1.961 -6.403 -1.576 1.00 0.00 H +ATOM 105 HG22 ILE B 1 2.348 -8.086 -1.000 1.00 0.00 H +ATOM 106 HG23 ILE B 1 3.659 -6.946 -1.506 1.00 0.00 H +ATOM 107 CG1 ILE B 1 1.234 -8.131 -3.528 1.00 0.00 C +ATOM 108 HG12 ILE B 1 0.492 -7.305 -3.405 1.00 0.00 H +ATOM 109 HG13 ILE B 1 1.044 -8.898 -2.856 1.00 0.00 H +ATOM 110 CD1 ILE B 1 1.194 -8.765 -4.918 1.00 0.00 C +ATOM 111 HD11 ILE B 1 0.152 -9.029 -5.147 1.00 0.00 H +ATOM 112 HD12 ILE B 1 1.623 -8.128 -5.634 1.00 0.00 H +ATOM 113 HD13 ILE B 1 1.727 -9.729 -4.959 1.00 0.00 H +ATOM 114 C ILE B 1 2.323 -5.223 -4.081 1.00 0.00 C +ATOM 115 O ILE B 1 2.690 -4.308 -3.331 1.00 0.00 O +ATOM 116 N ILE B 2 1.258 -5.078 -4.923 1.00 0.00 N +ATOM 117 H ILE B 2 1.069 -5.844 -5.528 1.00 0.00 H +ATOM 118 CA ILE B 2 0.381 -3.932 -4.914 1.00 0.00 C +ATOM 119 HA ILE B 2 1.035 -3.063 -4.824 1.00 0.00 H +ATOM 120 CB ILE B 2 -0.501 -3.817 -6.301 1.00 0.00 C +ATOM 121 HB ILE B 2 -0.615 -4.819 -6.742 1.00 0.00 H +ATOM 122 CG2 ILE B 2 -1.989 -3.326 -6.228 1.00 0.00 C +ATOM 123 HG21 ILE B 2 -2.007 -2.239 -6.123 1.00 0.00 H +ATOM 124 HG22 ILE B 2 -2.566 -3.550 -7.165 1.00 0.00 H +ATOM 125 HG23 ILE B 2 -2.556 -3.928 -5.378 1.00 0.00 H +ATOM 126 CG1 ILE B 2 0.259 -3.149 -7.434 1.00 0.00 C +ATOM 127 HG12 ILE B 2 -0.483 -3.014 -8.280 1.00 0.00 H +ATOM 128 HG13 ILE B 2 0.547 -2.162 -7.037 1.00 0.00 H +ATOM 129 CD1 ILE B 2 1.512 -3.857 -7.855 1.00 0.00 C +ATOM 130 HD11 ILE B 2 1.591 -4.934 -7.987 1.00 0.00 H +ATOM 131 HD12 ILE B 2 1.887 -3.305 -8.712 1.00 0.00 H +ATOM 132 HD13 ILE B 2 2.241 -3.660 -7.110 1.00 0.00 H +ATOM 133 C ILE B 2 -0.527 -3.904 -3.745 1.00 0.00 C +ATOM 134 O ILE B 2 -0.904 -4.872 -3.158 1.00 0.00 O +ATOM 135 N ILE B 3 -0.996 -2.724 -3.283 1.00 0.00 N +ATOM 136 H ILE B 3 -1.417 -2.927 -2.452 1.00 0.00 H +ATOM 137 CA ILE B 3 -0.671 -1.380 -3.685 1.00 0.00 C +ATOM 138 HA ILE B 3 -0.378 -1.435 -4.743 1.00 0.00 H +ATOM 139 CB ILE B 3 -1.981 -0.533 -3.783 1.00 0.00 C +ATOM 140 HB ILE B 3 -2.734 -1.073 -4.296 1.00 0.00 H +ATOM 141 CG2 ILE B 3 -2.424 -0.270 -2.386 1.00 0.00 C +ATOM 142 HG21 ILE B 3 -3.037 0.609 -2.315 1.00 0.00 H +ATOM 143 HG22 ILE B 3 -2.964 -1.215 -2.047 1.00 0.00 H +ATOM 144 HG23 ILE B 3 -1.642 -0.140 -1.600 1.00 0.00 H +ATOM 145 CG1 ILE B 3 -1.791 0.841 -4.527 1.00 0.00 C +ATOM 146 HG12 ILE B 3 -2.572 1.512 -4.234 1.00 0.00 H +ATOM 147 HG13 ILE B 3 -0.843 1.394 -4.359 1.00 0.00 H +ATOM 148 CD1 ILE B 3 -1.975 0.675 -6.034 1.00 0.00 C +ATOM 149 HD11 ILE B 3 -2.867 0.253 -6.346 1.00 0.00 H +ATOM 150 HD12 ILE B 3 -1.895 1.667 -6.545 1.00 0.00 H +ATOM 151 HD13 ILE B 3 -1.066 0.135 -6.365 1.00 0.00 H +ATOM 152 C ILE B 3 0.478 -0.808 -2.885 1.00 0.00 C +ATOM 153 O ILE B 3 0.614 -1.133 -1.717 1.00 0.00 O +ATOM 154 N ILE B 4 1.331 -0.034 -3.508 1.00 0.00 N +ATOM 155 H ILE B 4 1.107 0.212 -4.467 1.00 0.00 H +ATOM 156 CA ILE B 4 2.431 0.769 -2.902 1.00 0.00 C +ATOM 157 HA ILE B 4 2.520 0.528 -1.882 1.00 0.00 H +ATOM 158 CB ILE B 4 3.828 0.557 -3.491 1.00 0.00 C +ATOM 159 HB ILE B 4 3.781 0.845 -4.563 1.00 0.00 H +ATOM 160 CG2 ILE B 4 4.783 1.577 -2.799 1.00 0.00 C +ATOM 161 HG21 ILE B 4 4.720 1.480 -1.711 1.00 0.00 H +ATOM 162 HG22 ILE B 4 5.807 1.423 -3.295 1.00 0.00 H +ATOM 163 HG23 ILE B 4 4.429 2.653 -2.959 1.00 0.00 H +ATOM 164 CG1 ILE B 4 4.357 -0.908 -3.455 1.00 0.00 C +ATOM 165 HG12 ILE B 4 5.449 -0.959 -3.290 1.00 0.00 H +ATOM 166 HG13 ILE B 4 3.994 -1.323 -2.523 1.00 0.00 H +ATOM 167 CD1 ILE B 4 3.930 -1.643 -4.795 1.00 0.00 C +ATOM 168 HD11 ILE B 4 4.460 -1.293 -5.640 1.00 0.00 H +ATOM 169 HD12 ILE B 4 4.186 -2.680 -4.663 1.00 0.00 H +ATOM 170 HD13 ILE B 4 2.828 -1.552 -4.934 1.00 0.00 H +ATOM 171 C ILE B 4 1.951 2.227 -3.104 1.00 0.00 C +ATOM 172 O ILE B 4 1.549 2.535 -4.206 1.00 0.00 O +ATOM 173 N ILE B 5 1.902 3.029 -2.045 1.00 0.00 N +ATOM 174 H ILE B 5 2.376 2.739 -1.228 1.00 0.00 H +ATOM 175 CA ILE B 5 0.642 3.757 -1.581 1.00 0.00 C +ATOM 176 HA ILE B 5 1.004 4.279 -0.762 1.00 0.00 H +ATOM 177 CB ILE B 5 0.046 4.774 -2.527 1.00 0.00 C +ATOM 178 HB ILE B 5 -0.537 5.332 -1.874 1.00 0.00 H +ATOM 179 CG2 ILE B 5 1.063 5.608 -3.209 1.00 0.00 C +ATOM 180 HG21 ILE B 5 1.436 5.155 -4.111 1.00 0.00 H +ATOM 181 HG22 ILE B 5 0.426 6.445 -3.529 1.00 0.00 H +ATOM 182 HG23 ILE B 5 1.870 5.979 -2.509 1.00 0.00 H +ATOM 183 CG1 ILE B 5 -0.939 4.141 -3.551 1.00 0.00 C +ATOM 184 HG12 ILE B 5 -0.424 3.541 -4.356 1.00 0.00 H +ATOM 185 HG13 ILE B 5 -1.593 3.384 -3.150 1.00 0.00 H +ATOM 186 CD1 ILE B 5 -1.793 5.174 -4.372 1.00 0.00 C +ATOM 187 HD11 ILE B 5 -1.257 5.932 -4.882 1.00 0.00 H +ATOM 188 HD12 ILE B 5 -2.237 4.539 -5.151 1.00 0.00 H +ATOM 189 HD13 ILE B 5 -2.503 5.641 -3.686 1.00 0.00 H +ATOM 190 C ILE B 5 -0.341 2.828 -0.896 1.00 0.00 C +ATOM 191 O ILE B 5 -0.152 1.579 -0.981 1.00 0.00 O +ATOM 192 OXT ILE B 5 -1.170 3.233 -0.070 1.00 0.00 O TER 193 ILE B 5 -ATOM 194 N LEU C 1 -1.073 5.986 0.231 1.00 0.00 N -ATOM 195 H LEU C 1 -0.128 5.876 0.574 1.00 0.00 H -ATOM 196 H2 LEU C 1 -1.676 5.499 0.869 1.00 0.00 H -ATOM 197 H3 LEU C 1 -1.414 6.903 0.224 1.00 0.00 H -ATOM 198 CA LEU C 1 -1.195 5.258 -1.112 1.00 0.00 C -ATOM 199 HA LEU C 1 -2.251 5.076 -1.357 1.00 0.00 H -ATOM 200 CB LEU C 1 -0.497 6.174 -2.225 1.00 0.00 C -ATOM 201 HB2 LEU C 1 -0.951 7.154 -2.123 1.00 0.00 H -ATOM 202 HB3 LEU C 1 0.558 6.208 -2.061 1.00 0.00 H -ATOM 203 CG LEU C 1 -0.690 5.885 -3.716 1.00 0.00 C -ATOM 204 HG LEU C 1 -0.396 6.772 -4.271 1.00 0.00 H -ATOM 205 CD1 LEU C 1 0.285 4.839 -4.181 1.00 0.00 C -ATOM 206 HD11 LEU C 1 0.030 3.807 -3.841 1.00 0.00 H -ATOM 207 HD12 LEU C 1 0.207 4.674 -5.225 1.00 0.00 H -ATOM 208 HD13 LEU C 1 1.330 5.050 -3.985 1.00 0.00 H -ATOM 209 CD2 LEU C 1 -2.092 5.492 -4.102 1.00 0.00 C -ATOM 210 HD21 LEU C 1 -2.679 6.353 -3.911 1.00 0.00 H -ATOM 211 HD22 LEU C 1 -2.038 5.293 -5.197 1.00 0.00 H -ATOM 212 HD23 LEU C 1 -2.524 4.561 -3.651 1.00 0.00 H -ATOM 213 C LEU C 1 -0.646 3.823 -1.039 1.00 0.00 C -ATOM 214 O LEU C 1 -1.419 2.900 -0.689 1.00 0.00 O -ATOM 215 N LEU C 2 0.677 3.635 -1.175 1.00 0.00 N -ATOM 216 H LEU C 2 1.284 4.256 -1.666 1.00 0.00 H -ATOM 217 CA LEU C 2 1.414 2.635 -0.347 1.00 0.00 C -ATOM 218 HA LEU C 2 0.950 2.597 0.591 1.00 0.00 H -ATOM 219 CB LEU C 2 1.441 1.249 -0.931 1.00 0.00 C -ATOM 220 HB2 LEU C 2 0.659 1.138 -1.596 1.00 0.00 H -ATOM 221 HB3 LEU C 2 2.424 1.244 -1.414 1.00 0.00 H -ATOM 222 CG LEU C 2 1.376 0.209 0.254 1.00 0.00 C -ATOM 223 HG LEU C 2 2.263 0.386 0.895 1.00 0.00 H -ATOM 224 CD1 LEU C 2 0.051 0.218 1.054 1.00 0.00 C -ATOM 225 HD11 LEU C 2 -0.765 0.221 0.362 1.00 0.00 H -ATOM 226 HD12 LEU C 2 0.072 -0.721 1.662 1.00 0.00 H -ATOM 227 HD13 LEU C 2 -0.087 1.134 1.682 1.00 0.00 H -ATOM 228 CD2 LEU C 2 1.463 -1.186 -0.253 1.00 0.00 C -ATOM 229 HD21 LEU C 2 2.319 -1.523 -0.804 1.00 0.00 H -ATOM 230 HD22 LEU C 2 1.522 -1.797 0.619 1.00 0.00 H -ATOM 231 HD23 LEU C 2 0.587 -1.359 -0.864 1.00 0.00 H -ATOM 232 C LEU C 2 2.803 3.285 -0.017 1.00 0.00 C -ATOM 233 O LEU C 2 3.160 4.280 -0.649 1.00 0.00 O -ATOM 234 N LEU C 3 3.424 2.801 1.067 1.00 0.00 N -ATOM 235 H LEU C 3 2.971 2.050 1.669 1.00 0.00 H -ATOM 236 CA LEU C 3 4.837 3.020 1.258 1.00 0.00 C -ATOM 237 HA LEU C 3 5.205 3.738 0.491 1.00 0.00 H -ATOM 238 CB LEU C 3 5.053 3.636 2.624 1.00 0.00 C -ATOM 239 HB2 LEU C 3 4.559 2.846 3.240 1.00 0.00 H -ATOM 240 HB3 LEU C 3 6.146 3.780 2.880 1.00 0.00 H -ATOM 241 CG LEU C 3 4.369 4.989 2.898 1.00 0.00 C -ATOM 242 HG LEU C 3 3.279 4.883 2.618 1.00 0.00 H -ATOM 243 CD1 LEU C 3 4.490 5.264 4.408 1.00 0.00 C -ATOM 244 HD11 LEU C 3 5.501 5.707 4.636 1.00 0.00 H -ATOM 245 HD12 LEU C 3 3.881 6.149 4.654 1.00 0.00 H -ATOM 246 HD13 LEU C 3 4.117 4.438 4.984 1.00 0.00 H -ATOM 247 CD2 LEU C 3 4.903 6.212 2.035 1.00 0.00 C -ATOM 248 HD21 LEU C 3 5.963 6.165 2.036 1.00 0.00 H -ATOM 249 HD22 LEU C 3 4.643 5.965 0.990 1.00 0.00 H -ATOM 250 HD23 LEU C 3 4.458 7.228 2.309 1.00 0.00 H -ATOM 251 C LEU C 3 5.616 1.687 1.060 1.00 0.00 C -ATOM 252 O LEU C 3 6.686 1.526 1.613 1.00 0.00 O -ATOM 253 N LEU C 4 4.933 0.798 0.373 1.00 0.00 N -ATOM 254 H LEU C 4 4.021 1.023 -0.025 1.00 0.00 H -ATOM 255 CA LEU C 4 5.382 -0.632 0.030 1.00 0.00 C -ATOM 256 HA LEU C 4 6.477 -0.551 0.048 1.00 0.00 H -ATOM 257 CB LEU C 4 4.939 -1.621 1.129 1.00 0.00 C -ATOM 258 HB2 LEU C 4 5.379 -1.262 2.115 1.00 0.00 H -ATOM 259 HB3 LEU C 4 3.834 -1.702 1.169 1.00 0.00 H -ATOM 260 CG LEU C 4 5.411 -3.044 0.828 1.00 0.00 C -ATOM 261 HG LEU C 4 4.873 -3.400 0.070 1.00 0.00 H -ATOM 262 CD1 LEU C 4 6.842 -3.162 0.476 1.00 0.00 C -ATOM 263 HD11 LEU C 4 7.403 -2.469 1.068 1.00 0.00 H -ATOM 264 HD12 LEU C 4 7.261 -4.169 0.555 1.00 0.00 H -ATOM 265 HD13 LEU C 4 7.070 -2.856 -0.589 1.00 0.00 H -ATOM 266 CD2 LEU C 4 5.098 -3.877 2.065 1.00 0.00 C -ATOM 267 HD21 LEU C 4 4.048 -3.807 2.386 1.00 0.00 H -ATOM 268 HD22 LEU C 4 5.339 -4.955 1.796 1.00 0.00 H -ATOM 269 HD23 LEU C 4 5.818 -3.577 2.870 1.00 0.00 H -ATOM 270 C LEU C 4 4.906 -1.059 -1.421 1.00 0.00 C -ATOM 271 O LEU C 4 4.757 -2.174 -1.876 1.00 0.00 O -ATOM 272 N LEU C 5 4.708 0.015 -2.179 1.00 0.00 N -ATOM 273 H LEU C 5 4.835 0.938 -1.849 1.00 0.00 H -ATOM 274 CA LEU C 5 4.531 0.091 -3.677 1.00 0.00 C -ATOM 275 HA LEU C 5 4.312 1.129 -3.873 1.00 0.00 H -ATOM 276 CB LEU C 5 5.780 -0.252 -4.566 1.00 0.00 C -ATOM 277 HB2 LEU C 5 5.892 -1.336 -4.583 1.00 0.00 H -ATOM 278 HB3 LEU C 5 5.647 -0.007 -5.643 1.00 0.00 H -ATOM 279 CG LEU C 5 7.266 0.312 -4.160 1.00 0.00 C -ATOM 280 HG LEU C 5 7.481 0.055 -3.127 1.00 0.00 H -ATOM 281 CD1 LEU C 5 8.294 -0.250 -5.159 1.00 0.00 C -ATOM 282 HD11 LEU C 5 8.038 0.234 -6.124 1.00 0.00 H -ATOM 283 HD12 LEU C 5 9.328 0.041 -4.892 1.00 0.00 H -ATOM 284 HD13 LEU C 5 8.223 -1.318 -5.104 1.00 0.00 H -ATOM 285 CD2 LEU C 5 7.101 1.838 -4.277 1.00 0.00 C -ATOM 286 HD21 LEU C 5 6.417 2.195 -3.553 1.00 0.00 H -ATOM 287 HD22 LEU C 5 8.039 2.286 -4.100 1.00 0.00 H -ATOM 288 HD23 LEU C 5 6.908 1.932 -5.291 1.00 0.00 H -ATOM 289 C LEU C 5 3.224 -0.624 -4.107 1.00 0.00 C -ATOM 290 O LEU C 5 2.301 -0.669 -3.312 1.00 0.00 O -ATOM 291 OXT LEU C 5 2.979 -0.899 -5.284 1.00 0.00 O +ATOM 194 N LEU C 1 0.823 -0.178 0.801 1.00 0.00 N +ATOM 195 H LEU C 1 0.975 0.754 1.073 1.00 0.00 H +ATOM 196 H2 LEU C 1 0.325 -0.062 -0.067 1.00 0.00 H +ATOM 197 H3 LEU C 1 1.708 -0.614 0.633 1.00 0.00 H +ATOM 198 CA LEU C 1 -0.061 -1.050 1.627 1.00 0.00 C +ATOM 199 HA LEU C 1 0.408 -1.384 2.595 1.00 0.00 H +ATOM 200 CB LEU C 1 -1.301 -0.258 2.142 1.00 0.00 C +ATOM 201 HB2 LEU C 1 -1.108 0.670 2.655 1.00 0.00 H +ATOM 202 HB3 LEU C 1 -1.943 -0.020 1.341 1.00 0.00 H +ATOM 203 CG LEU C 1 -1.940 -1.129 3.275 1.00 0.00 C +ATOM 204 HG LEU C 1 -2.127 -2.130 2.966 1.00 0.00 H +ATOM 205 CD1 LEU C 1 -1.080 -1.090 4.582 1.00 0.00 C +ATOM 206 HD11 LEU C 1 -1.289 -0.136 5.076 1.00 0.00 H +ATOM 207 HD12 LEU C 1 -1.348 -1.993 5.158 1.00 0.00 H +ATOM 208 HD13 LEU C 1 -0.044 -1.145 4.358 1.00 0.00 H +ATOM 209 CD2 LEU C 1 -3.282 -0.470 3.652 1.00 0.00 C +ATOM 210 HD21 LEU C 1 -3.897 -0.657 2.818 1.00 0.00 H +ATOM 211 HD22 LEU C 1 -3.823 -1.025 4.402 1.00 0.00 H +ATOM 212 HD23 LEU C 1 -3.077 0.597 3.885 1.00 0.00 H +ATOM 213 C LEU C 1 -0.456 -2.400 0.935 1.00 0.00 C +ATOM 214 O LEU C 1 -1.558 -2.508 0.419 1.00 0.00 O +ATOM 215 N LEU C 2 0.379 -3.469 0.942 1.00 0.00 N +ATOM 216 H LEU C 2 0.039 -4.296 0.438 1.00 0.00 H +ATOM 217 CA LEU C 2 1.758 -3.696 1.314 1.00 0.00 C +ATOM 218 HA LEU C 2 1.764 -4.724 1.680 1.00 0.00 H +ATOM 219 CB LEU C 2 2.694 -3.604 0.093 1.00 0.00 C +ATOM 220 HB2 LEU C 2 2.287 -4.311 -0.615 1.00 0.00 H +ATOM 221 HB3 LEU C 2 2.527 -2.673 -0.344 1.00 0.00 H +ATOM 222 CG LEU C 2 4.170 -3.856 0.301 1.00 0.00 C +ATOM 223 HG LEU C 2 4.544 -3.035 0.766 1.00 0.00 H +ATOM 224 CD1 LEU C 2 4.431 -5.120 1.067 1.00 0.00 C +ATOM 225 HD11 LEU C 2 4.233 -6.004 0.543 1.00 0.00 H +ATOM 226 HD12 LEU C 2 5.543 -5.116 1.249 1.00 0.00 H +ATOM 227 HD13 LEU C 2 3.991 -5.152 2.076 1.00 0.00 H +ATOM 228 CD2 LEU C 2 4.913 -3.934 -1.023 1.00 0.00 C +ATOM 229 HD21 LEU C 2 4.447 -3.160 -1.646 1.00 0.00 H +ATOM 230 HD22 LEU C 2 5.965 -3.707 -0.813 1.00 0.00 H +ATOM 231 HD23 LEU C 2 4.647 -4.836 -1.570 1.00 0.00 H +ATOM 232 C LEU C 2 2.312 -2.747 2.394 1.00 0.00 C +ATOM 233 O LEU C 2 2.693 -1.659 2.069 1.00 0.00 O +ATOM 234 N LEU C 3 2.425 -3.268 3.640 1.00 0.00 N +ATOM 235 H LEU C 3 2.242 -4.221 3.835 1.00 0.00 H +ATOM 236 CA LEU C 3 3.182 -2.505 4.618 1.00 0.00 C +ATOM 237 HA LEU C 3 2.693 -1.544 4.765 1.00 0.00 H +ATOM 238 CB LEU C 3 3.113 -3.273 5.949 1.00 0.00 C +ATOM 239 HB2 LEU C 3 3.492 -4.304 5.955 1.00 0.00 H +ATOM 240 HB3 LEU C 3 3.867 -2.754 6.624 1.00 0.00 H +ATOM 241 CG LEU C 3 1.766 -3.220 6.729 1.00 0.00 C +ATOM 242 HG LEU C 3 1.289 -2.305 6.519 1.00 0.00 H +ATOM 243 CD1 LEU C 3 0.806 -4.397 6.495 1.00 0.00 C +ATOM 244 HD11 LEU C 3 1.378 -5.349 6.370 1.00 0.00 H +ATOM 245 HD12 LEU C 3 0.100 -4.562 7.289 1.00 0.00 H +ATOM 246 HD13 LEU C 3 0.349 -4.283 5.538 1.00 0.00 H +ATOM 247 CD2 LEU C 3 2.060 -3.304 8.217 1.00 0.00 C +ATOM 248 HD21 LEU C 3 2.514 -4.326 8.265 1.00 0.00 H +ATOM 249 HD22 LEU C 3 2.780 -2.572 8.464 1.00 0.00 H +ATOM 250 HD23 LEU C 3 1.167 -3.278 8.859 1.00 0.00 H +ATOM 251 C LEU C 3 4.622 -2.189 4.197 1.00 0.00 C +ATOM 252 O LEU C 3 5.385 -3.072 3.793 1.00 0.00 O +ATOM 253 N LEU C 4 4.895 -0.897 4.104 1.00 0.00 N +ATOM 254 H LEU C 4 4.295 -0.309 4.662 1.00 0.00 H +ATOM 255 CA LEU C 4 5.944 -0.251 3.327 1.00 0.00 C +ATOM 256 HA LEU C 4 6.957 -0.410 3.772 1.00 0.00 H +ATOM 257 CB LEU C 4 5.964 -0.825 1.851 1.00 0.00 C +ATOM 258 HB2 LEU C 4 6.245 -1.909 1.898 1.00 0.00 H +ATOM 259 HB3 LEU C 4 4.984 -0.926 1.452 1.00 0.00 H +ATOM 260 CG LEU C 4 6.853 -0.146 0.760 1.00 0.00 C +ATOM 261 HG LEU C 4 6.711 0.964 0.780 1.00 0.00 H +ATOM 262 CD1 LEU C 4 8.352 -0.310 1.115 1.00 0.00 C +ATOM 263 HD11 LEU C 4 8.605 -1.368 1.320 1.00 0.00 H +ATOM 264 HD12 LEU C 4 9.070 0.130 0.382 1.00 0.00 H +ATOM 265 HD13 LEU C 4 8.588 0.053 2.152 1.00 0.00 H +ATOM 266 CD2 LEU C 4 6.732 -0.865 -0.627 1.00 0.00 C +ATOM 267 HD21 LEU C 4 5.627 -1.174 -0.791 1.00 0.00 H +ATOM 268 HD22 LEU C 4 7.125 -0.057 -1.288 1.00 0.00 H +ATOM 269 HD23 LEU C 4 7.322 -1.736 -0.499 1.00 0.00 H +ATOM 270 C LEU C 4 5.562 1.234 3.322 1.00 0.00 C +ATOM 271 O LEU C 4 6.397 2.053 3.702 1.00 0.00 O +ATOM 272 N LEU C 5 4.281 1.486 2.916 1.00 0.00 N +ATOM 273 H LEU C 5 3.748 0.751 2.622 1.00 0.00 H +ATOM 274 CA LEU C 5 3.645 2.747 2.746 1.00 0.00 C +ATOM 275 HA LEU C 5 4.125 3.525 3.390 1.00 0.00 H +ATOM 276 CB LEU C 5 3.734 3.056 1.198 1.00 0.00 C +ATOM 277 HB2 LEU C 5 4.173 2.232 0.661 1.00 0.00 H +ATOM 278 HB3 LEU C 5 2.712 3.133 0.850 1.00 0.00 H +ATOM 279 CG LEU C 5 4.540 4.359 0.969 1.00 0.00 C +ATOM 280 HG LEU C 5 4.099 5.109 1.628 1.00 0.00 H +ATOM 281 CD1 LEU C 5 6.026 4.167 1.382 1.00 0.00 C +ATOM 282 HD11 LEU C 5 6.473 3.324 0.926 1.00 0.00 H +ATOM 283 HD12 LEU C 5 6.581 5.006 1.100 1.00 0.00 H +ATOM 284 HD13 LEU C 5 6.137 4.184 2.468 1.00 0.00 H +ATOM 285 CD2 LEU C 5 4.566 4.967 -0.448 1.00 0.00 C +ATOM 286 HD21 LEU C 5 3.575 5.050 -0.884 1.00 0.00 H +ATOM 287 HD22 LEU C 5 5.083 5.943 -0.451 1.00 0.00 H +ATOM 288 HD23 LEU C 5 5.121 4.227 -1.070 1.00 0.00 H +ATOM 289 C LEU C 5 2.179 2.569 3.171 1.00 0.00 C +ATOM 290 O LEU C 5 1.569 1.632 2.628 1.00 0.00 O +ATOM 291 OXT LEU C 5 1.602 3.469 3.815 1.00 0.00 O TER 292 LEU C 5 ENDMDL END diff --git a/amber/test/cases/protein.05/test.json b/amber/test/cases/protein.05/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.05/test.json +++ b/amber/test/cases/protein.05/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.05/test.pdb b/amber/test/cases/protein.05/test.pdb index a1d2a466..7a26cea3 100644 --- a/amber/test/cases/protein.05/test.pdb +++ b/amber/test/cases/protein.05/test.pdb @@ -1,1547 +1,1547 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N LYS A 1 -5.856 -4.499 1.767 1.00 0.00 N -ATOM 2 H LYS A 1 -5.744 -5.195 1.035 1.00 0.00 H -ATOM 3 H2 LYS A 1 -6.085 -4.759 2.637 1.00 0.00 H -ATOM 4 H3 LYS A 1 -4.950 -4.367 1.793 1.00 0.00 H -ATOM 5 CA LYS A 1 -6.630 -3.234 1.368 1.00 0.00 C -ATOM 6 HA LYS A 1 -7.636 -3.443 0.984 1.00 0.00 H -ATOM 7 CB LYS A 1 -6.945 -2.586 2.709 1.00 0.00 C -ATOM 8 HB2 LYS A 1 -7.180 -3.246 3.427 1.00 0.00 H -ATOM 9 HB3 LYS A 1 -5.968 -2.128 3.190 1.00 0.00 H -ATOM 10 CG LYS A 1 -8.153 -1.480 2.514 1.00 0.00 C -ATOM 11 HG2 LYS A 1 -7.860 -0.537 2.077 1.00 0.00 H -ATOM 12 HG3 LYS A 1 -8.916 -1.733 1.776 1.00 0.00 H -ATOM 13 CD LYS A 1 -8.770 -1.068 3.791 1.00 0.00 C -ATOM 14 HD2 LYS A 1 -9.187 -1.963 4.043 1.00 0.00 H -ATOM 15 HD3 LYS A 1 -8.110 -0.654 4.566 1.00 0.00 H -ATOM 16 CE LYS A 1 -9.778 0.096 3.696 1.00 0.00 C -ATOM 17 HE2 LYS A 1 -9.187 0.999 3.456 1.00 0.00 H -ATOM 18 HE3 LYS A 1 -10.444 0.108 2.651 1.00 0.00 H -ATOM 19 NZ LYS A 1 -10.453 0.438 5.013 1.00 0.00 N -ATOM 20 HZ1 LYS A 1 -11.427 0.047 5.075 1.00 0.00 H -ATOM 21 HZ2 LYS A 1 -9.896 0.050 5.855 1.00 0.00 H -ATOM 22 HZ3 LYS A 1 -10.348 1.644 5.045 1.00 0.00 H -ATOM 23 C LYS A 1 -5.938 -2.246 0.452 1.00 0.00 C -ATOM 24 O LYS A 1 -5.220 -1.386 0.973 1.00 0.00 O -ATOM 25 N LYS A 2 -6.127 -2.368 -0.863 1.00 0.00 N -ATOM 26 H LYS A 2 -6.794 -3.059 -1.162 1.00 0.00 H -ATOM 27 CA LYS A 2 -5.310 -1.521 -1.885 1.00 0.00 C -ATOM 28 HA LYS A 2 -4.198 -1.408 -1.859 1.00 0.00 H -ATOM 29 CB LYS A 2 -5.049 -2.484 -3.112 1.00 0.00 C -ATOM 30 HB2 LYS A 2 -4.464 -3.481 -2.850 1.00 0.00 H -ATOM 31 HB3 LYS A 2 -5.946 -2.841 -3.451 1.00 0.00 H -ATOM 32 CG LYS A 2 -4.082 -1.912 -4.152 1.00 0.00 C -ATOM 33 HG2 LYS A 2 -4.149 -0.996 -4.507 1.00 0.00 H -ATOM 34 HG3 LYS A 2 -3.214 -2.124 -3.827 1.00 0.00 H -ATOM 35 CD LYS A 2 -4.324 -2.620 -5.522 1.00 0.00 C -ATOM 36 HD2 LYS A 2 -4.575 -3.588 -5.212 1.00 0.00 H -ATOM 37 HD3 LYS A 2 -5.078 -2.133 -6.215 1.00 0.00 H -ATOM 38 CE LYS A 2 -2.879 -2.480 -6.339 1.00 0.00 C -ATOM 39 HE2 LYS A 2 -3.194 -2.840 -7.393 1.00 0.00 H -ATOM 40 HE3 LYS A 2 -2.625 -1.414 -6.429 1.00 0.00 H -ATOM 41 NZ LYS A 2 -1.855 -3.238 -5.768 1.00 0.00 N -ATOM 42 HZ1 LYS A 2 -2.132 -4.136 -5.627 1.00 0.00 H -ATOM 43 HZ2 LYS A 2 -1.048 -2.967 -6.091 1.00 0.00 H -ATOM 44 HZ3 LYS A 2 -1.768 -3.210 -4.638 1.00 0.00 H -ATOM 45 C LYS A 2 -5.938 -0.126 -2.252 1.00 0.00 C -ATOM 46 O LYS A 2 -6.719 0.017 -3.200 1.00 0.00 O -ATOM 47 N LYS A 3 -5.505 0.881 -1.481 1.00 0.00 N -ATOM 48 H LYS A 3 -4.934 0.540 -0.813 1.00 0.00 H -ATOM 49 CA LYS A 3 -5.305 2.397 -1.983 1.00 0.00 C -ATOM 50 HA LYS A 3 -6.156 2.495 -2.681 1.00 0.00 H -ATOM 51 CB LYS A 3 -5.302 3.328 -0.723 1.00 0.00 C -ATOM 52 HB2 LYS A 3 -6.300 3.778 -0.537 1.00 0.00 H -ATOM 53 HB3 LYS A 3 -5.006 2.665 0.202 1.00 0.00 H -ATOM 54 CG LYS A 3 -4.393 4.562 -0.811 1.00 0.00 C -ATOM 55 HG2 LYS A 3 -3.223 4.304 -0.603 1.00 0.00 H -ATOM 56 HG3 LYS A 3 -4.598 4.942 -1.765 1.00 0.00 H -ATOM 57 CD LYS A 3 -4.692 5.515 0.459 1.00 0.00 C -ATOM 58 HD2 LYS A 3 -5.659 5.993 0.339 1.00 0.00 H -ATOM 59 HD3 LYS A 3 -4.700 4.905 1.388 1.00 0.00 H -ATOM 60 CE LYS A 3 -3.543 6.562 0.769 1.00 0.00 C -ATOM 61 HE2 LYS A 3 -3.854 6.975 1.758 1.00 0.00 H -ATOM 62 HE3 LYS A 3 -2.749 5.780 0.869 1.00 0.00 H -ATOM 63 NZ LYS A 3 -3.255 7.456 -0.424 1.00 0.00 N -ATOM 64 HZ1 LYS A 3 -3.974 7.848 -0.729 1.00 0.00 H -ATOM 65 HZ2 LYS A 3 -2.511 8.051 -0.309 1.00 0.00 H -ATOM 66 HZ3 LYS A 3 -2.790 7.215 -1.229 1.00 0.00 H -ATOM 67 C LYS A 3 -4.122 2.350 -2.924 1.00 0.00 C -ATOM 68 O LYS A 3 -3.538 1.302 -2.969 1.00 0.00 O -ATOM 69 N LYS A 4 -3.778 3.487 -3.421 1.00 0.00 N -ATOM 70 H LYS A 4 -4.275 4.433 -3.492 1.00 0.00 H -ATOM 71 CA LYS A 4 -2.359 3.792 -3.966 1.00 0.00 C -ATOM 72 HA LYS A 4 -1.910 2.848 -4.035 1.00 0.00 H -ATOM 73 CB LYS A 4 -2.551 4.488 -5.352 1.00 0.00 C -ATOM 74 HB2 LYS A 4 -3.125 3.692 -5.776 1.00 0.00 H -ATOM 75 HB3 LYS A 4 -3.007 5.413 -5.323 1.00 0.00 H -ATOM 76 CG LYS A 4 -1.385 4.767 -6.210 1.00 0.00 C -ATOM 77 HG2 LYS A 4 -1.228 3.712 -6.753 1.00 0.00 H -ATOM 78 HG3 LYS A 4 -1.628 5.252 -7.199 1.00 0.00 H -ATOM 79 CD LYS A 4 -0.099 5.585 -5.811 1.00 0.00 C -ATOM 80 HD2 LYS A 4 0.324 5.848 -6.748 1.00 0.00 H -ATOM 81 HD3 LYS A 4 -0.566 6.377 -5.116 1.00 0.00 H -ATOM 82 CE LYS A 4 0.864 4.736 -4.941 1.00 0.00 C -ATOM 83 HE2 LYS A 4 0.470 4.344 -3.920 1.00 0.00 H -ATOM 84 HE3 LYS A 4 1.119 3.850 -5.578 1.00 0.00 H -ATOM 85 NZ LYS A 4 1.921 5.713 -4.527 1.00 0.00 N -ATOM 86 HZ1 LYS A 4 1.595 6.680 -4.029 1.00 0.00 H -ATOM 87 HZ2 LYS A 4 2.076 5.378 -3.566 1.00 0.00 H -ATOM 88 HZ3 LYS A 4 2.656 5.711 -5.070 1.00 0.00 H -ATOM 89 C LYS A 4 -1.880 4.826 -2.834 1.00 0.00 C -ATOM 90 O LYS A 4 -2.399 5.837 -2.645 1.00 0.00 O -ATOM 91 N LYS A 5 -0.764 4.390 -2.120 1.00 0.00 N -ATOM 92 H LYS A 5 -0.032 3.672 -2.136 1.00 0.00 H -ATOM 93 CA LYS A 5 -0.306 5.145 -0.845 1.00 0.00 C -ATOM 94 HA LYS A 5 -1.091 5.232 -0.252 1.00 0.00 H -ATOM 95 CB LYS A 5 0.819 4.400 0.008 1.00 0.00 C -ATOM 96 HB2 LYS A 5 0.574 3.398 0.092 1.00 0.00 H -ATOM 97 HB3 LYS A 5 1.712 4.519 -0.492 1.00 0.00 H -ATOM 98 CG LYS A 5 1.017 5.040 1.390 1.00 0.00 C -ATOM 99 HG2 LYS A 5 0.258 5.799 1.445 1.00 0.00 H -ATOM 100 HG3 LYS A 5 0.967 4.313 1.965 1.00 0.00 H -ATOM 101 CD LYS A 5 2.413 5.671 1.631 1.00 0.00 C -ATOM 102 HD2 LYS A 5 2.382 6.254 2.515 1.00 0.00 H -ATOM 103 HD3 LYS A 5 3.258 4.961 1.482 1.00 0.00 H -ATOM 104 CE LYS A 5 2.919 6.864 0.684 1.00 0.00 C -ATOM 105 HE2 LYS A 5 2.082 7.529 0.819 1.00 0.00 H -ATOM 106 HE3 LYS A 5 3.863 7.346 1.238 1.00 0.00 H -ATOM 107 NZ LYS A 5 3.037 6.802 -0.760 1.00 0.00 N -ATOM 108 HZ1 LYS A 5 3.130 5.727 -1.190 1.00 0.00 H -ATOM 109 HZ2 LYS A 5 2.334 7.133 -1.428 1.00 0.00 H -ATOM 110 HZ3 LYS A 5 3.941 7.130 -1.000 1.00 0.00 H -ATOM 111 C LYS A 5 0.119 6.588 -1.181 1.00 0.00 C -ATOM 112 O LYS A 5 0.870 6.709 -2.172 1.00 0.00 O -ATOM 113 OXT LYS A 5 -0.622 7.448 -0.737 1.00 0.00 O +ATOM 1 N LYS A 1 -12.653 -0.154 -1.944 1.00 0.00 N +ATOM 2 H LYS A 1 -12.901 -1.046 -2.311 1.00 0.00 H +ATOM 3 H2 LYS A 1 -13.230 0.595 -2.292 1.00 0.00 H +ATOM 4 H3 LYS A 1 -12.762 -0.179 -0.926 1.00 0.00 H +ATOM 5 CA LYS A 1 -11.222 0.098 -2.263 1.00 0.00 C +ATOM 6 HA LYS A 1 -10.971 0.145 -3.317 1.00 0.00 H +ATOM 7 CB LYS A 1 -10.790 1.497 -1.630 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -11.385 2.289 -1.995 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -10.908 1.448 -0.539 1.00 0.00 H +ATOM 10 CG LYS A 1 -9.312 1.879 -1.847 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.695 1.174 -1.310 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -9.174 1.778 -2.925 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.778 3.274 -1.430 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.372 4.013 -1.897 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.812 3.398 -0.389 1.00 0.00 H +ATOM 16 CE LYS A 1 -7.369 3.416 -2.034 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -6.802 2.575 -1.717 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -7.426 3.453 -3.109 1.00 0.00 H +ATOM 19 NZ LYS A 1 -6.698 4.715 -1.713 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -6.176 4.448 -0.916 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -5.872 4.859 -2.270 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -7.253 5.504 -1.482 1.00 0.00 H +ATOM 23 C LYS A 1 -10.328 -1.047 -1.748 1.00 0.00 C +ATOM 24 O LYS A 1 -10.283 -1.194 -0.542 1.00 0.00 O +ATOM 25 N LYS A 2 -9.468 -1.595 -2.620 1.00 0.00 N +ATOM 26 H LYS A 2 -9.654 -1.518 -3.600 1.00 0.00 H +ATOM 27 CA LYS A 2 -8.144 -2.121 -2.128 1.00 0.00 C +ATOM 28 HA LYS A 2 -8.242 -2.520 -1.135 1.00 0.00 H +ATOM 29 CB LYS A 2 -7.494 -3.204 -3.066 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -8.114 -4.082 -3.081 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -7.519 -2.788 -4.042 1.00 0.00 H +ATOM 32 CG LYS A 2 -6.085 -3.509 -2.612 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -5.476 -2.592 -2.910 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -5.979 -3.633 -1.536 1.00 0.00 H +ATOM 35 CD LYS A 2 -5.479 -4.693 -3.367 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -5.861 -5.607 -2.954 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.836 -4.680 -4.409 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.931 -4.721 -3.320 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.673 -5.765 -3.518 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.572 -4.115 -4.149 1.00 0.00 H +ATOM 41 NZ LYS A 2 -3.429 -4.129 -2.028 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -3.526 -4.792 -1.265 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -2.434 -4.078 -2.162 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -3.796 -3.186 -1.850 1.00 0.00 H +ATOM 45 C LYS A 2 -7.200 -0.913 -1.901 1.00 0.00 C +ATOM 46 O LYS A 2 -7.055 -0.065 -2.778 1.00 0.00 O +ATOM 47 N LYS A 3 -6.458 -0.919 -0.809 1.00 0.00 N +ATOM 48 H LYS A 3 -6.713 -1.597 -0.091 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.323 0.023 -0.556 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.654 1.059 -0.878 1.00 0.00 H +ATOM 51 CB LYS A 3 -4.938 0.024 0.907 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.787 -0.227 1.556 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -4.127 -0.702 1.074 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.469 1.409 1.330 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.698 1.695 0.653 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -5.297 2.070 1.221 1.00 0.00 H +ATOM 57 CD LYS A 3 -3.892 1.586 2.817 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.792 1.486 3.454 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -3.131 0.777 2.963 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.126 2.871 3.200 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -2.759 2.684 4.184 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.231 3.077 2.546 1.00 0.00 H +ATOM 63 NZ LYS A 3 -4.007 4.087 3.139 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -4.540 4.192 3.971 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -3.449 4.929 2.984 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -4.570 4.061 2.281 1.00 0.00 H +ATOM 67 C LYS A 3 -4.217 -0.361 -1.514 1.00 0.00 C +ATOM 68 O LYS A 3 -3.595 -1.411 -1.347 1.00 0.00 O +ATOM 69 N LYS A 4 -4.182 0.339 -2.634 1.00 0.00 N +ATOM 70 H LYS A 4 -5.032 0.711 -3.044 1.00 0.00 H +ATOM 71 CA LYS A 4 -3.066 1.290 -2.874 1.00 0.00 C +ATOM 72 HA LYS A 4 -2.262 0.987 -2.219 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.621 1.166 -4.366 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.427 0.147 -4.662 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.407 1.623 -4.936 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.315 1.870 -4.751 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.346 1.968 -5.871 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.237 2.826 -4.256 1.00 0.00 H +ATOM 79 CD LYS A 4 -0.109 0.976 -4.344 1.00 0.00 C +ATOM 80 HD2 LYS A 4 -0.220 0.584 -3.339 1.00 0.00 H +ATOM 81 HD3 LYS A 4 -0.022 0.056 -4.969 1.00 0.00 H +ATOM 82 CE LYS A 4 1.224 1.710 -4.482 1.00 0.00 C +ATOM 83 HE2 LYS A 4 2.087 1.069 -4.745 1.00 0.00 H +ATOM 84 HE3 LYS A 4 1.045 2.426 -5.299 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.564 2.465 -3.269 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 1.592 1.861 -2.448 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.451 2.998 -3.252 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 0.821 3.110 -3.091 1.00 0.00 H +ATOM 89 C LYS A 4 -3.519 2.696 -2.467 1.00 0.00 C +ATOM 90 O LYS A 4 -4.716 3.070 -2.610 1.00 0.00 O +ATOM 91 N LYS A 5 -2.569 3.465 -1.909 1.00 0.00 N +ATOM 92 H LYS A 5 -1.661 3.005 -1.863 1.00 0.00 H +ATOM 93 CA LYS A 5 -2.655 4.762 -1.181 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.701 4.766 -0.691 1.00 0.00 H +ATOM 95 CB LYS A 5 -2.577 6.000 -2.133 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -2.817 5.706 -3.158 1.00 0.00 H +ATOM 97 HB3 LYS A 5 -3.242 6.787 -1.856 1.00 0.00 H +ATOM 98 CG LYS A 5 -1.177 6.601 -2.216 1.00 0.00 C +ATOM 99 HG2 LYS A 5 -0.508 5.773 -2.395 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -1.220 7.263 -3.106 1.00 0.00 H +ATOM 101 CD LYS A 5 -0.804 7.419 -0.994 1.00 0.00 C +ATOM 102 HD2 LYS A 5 -1.075 8.435 -1.155 1.00 0.00 H +ATOM 103 HD3 LYS A 5 -1.224 7.098 -0.066 1.00 0.00 H +ATOM 104 CE LYS A 5 0.693 7.437 -1.008 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.040 7.464 -2.043 1.00 0.00 H +ATOM 106 HE3 LYS A 5 1.028 8.331 -0.562 1.00 0.00 H +ATOM 107 NZ LYS A 5 1.157 6.190 -0.311 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 1.010 6.311 0.643 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 0.613 5.458 -0.657 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.121 5.990 -0.484 1.00 0.00 H +ATOM 111 C LYS A 5 -3.582 4.859 0.023 1.00 0.00 C +ATOM 112 O LYS A 5 -4.705 4.342 -0.019 1.00 0.00 O +ATOM 113 OXT LYS A 5 -3.144 5.371 1.084 1.00 0.00 O TER 114 LYS A 5 -ATOM 115 N MET B 1 3.226 -4.117 -1.293 1.00 0.00 N -ATOM 116 H MET B 1 2.578 -3.609 -0.795 1.00 0.00 H -ATOM 117 H2 MET B 1 3.073 -3.748 -2.240 1.00 0.00 H -ATOM 118 H3 MET B 1 4.063 -3.730 -1.159 1.00 0.00 H -ATOM 119 CA MET B 1 2.766 -5.526 -1.303 1.00 0.00 C -ATOM 120 HA MET B 1 3.403 -6.104 -2.089 1.00 0.00 H -ATOM 121 CB MET B 1 2.946 -6.310 0.061 1.00 0.00 C -ATOM 122 HB2 MET B 1 2.606 -7.317 -0.147 1.00 0.00 H -ATOM 123 HB3 MET B 1 3.988 -6.279 0.394 1.00 0.00 H -ATOM 124 CG MET B 1 2.352 -5.841 1.336 1.00 0.00 C -ATOM 125 HG2 MET B 1 2.513 -6.468 2.226 1.00 0.00 H -ATOM 126 HG3 MET B 1 2.688 -4.956 1.720 1.00 0.00 H -ATOM 127 SD MET B 1 0.495 -5.693 1.526 1.00 0.00 S -ATOM 128 CE MET B 1 0.344 -6.168 3.307 1.00 0.00 C -ATOM 129 HE1 MET B 1 0.609 -5.380 4.019 1.00 0.00 H -ATOM 130 HE2 MET B 1 -0.916 -6.282 3.440 1.00 0.00 H -ATOM 131 HE3 MET B 1 0.866 -7.274 3.573 1.00 0.00 H -ATOM 132 C MET B 1 1.386 -5.540 -2.029 1.00 0.00 C -ATOM 133 O MET B 1 1.290 -4.987 -3.160 1.00 0.00 O -ATOM 134 N MET B 2 0.284 -6.133 -1.554 1.00 0.00 N -ATOM 135 H MET B 2 0.503 -6.567 -0.607 1.00 0.00 H -ATOM 136 CA MET B 2 -1.043 -6.090 -2.096 1.00 0.00 C -ATOM 137 HA MET B 2 -0.953 -6.518 -3.054 1.00 0.00 H -ATOM 138 CB MET B 2 -1.887 -7.062 -1.243 1.00 0.00 C -ATOM 139 HB2 MET B 2 -1.409 -7.975 -1.517 1.00 0.00 H -ATOM 140 HB3 MET B 2 -1.784 -6.620 -0.203 1.00 0.00 H -ATOM 141 CG MET B 2 -3.275 -7.375 -1.607 1.00 0.00 C -ATOM 142 HG2 MET B 2 -3.332 -7.534 -2.613 1.00 0.00 H -ATOM 143 HG3 MET B 2 -3.606 -8.411 -1.174 1.00 0.00 H -ATOM 144 SD MET B 2 -4.451 -6.022 -1.141 1.00 0.00 S -ATOM 145 CE MET B 2 -5.926 -6.766 -1.899 1.00 0.00 C -ATOM 146 HE1 MET B 2 -6.093 -7.801 -1.811 1.00 0.00 H -ATOM 147 HE2 MET B 2 -6.804 -6.288 -1.684 1.00 0.00 H -ATOM 148 HE3 MET B 2 -5.889 -6.871 -3.107 1.00 0.00 H -ATOM 149 C MET B 2 -1.591 -4.618 -2.107 1.00 0.00 C -ATOM 150 O MET B 2 -2.010 -4.206 -3.148 1.00 0.00 O -ATOM 151 N MET B 3 -1.263 -3.986 -0.988 1.00 0.00 N -ATOM 152 H MET B 3 -0.627 -4.482 -0.457 1.00 0.00 H -ATOM 153 CA MET B 3 -1.276 -2.555 -0.876 1.00 0.00 C -ATOM 154 HA MET B 3 -1.571 -2.003 -1.762 1.00 0.00 H -ATOM 155 CB MET B 3 -2.174 -2.188 0.291 1.00 0.00 C -ATOM 156 HB2 MET B 3 -2.343 -1.100 0.384 1.00 0.00 H -ATOM 157 HB3 MET B 3 -3.094 -2.777 0.294 1.00 0.00 H -ATOM 158 CG MET B 3 -1.545 -2.552 1.634 1.00 0.00 C -ATOM 159 HG2 MET B 3 -0.835 -3.432 1.532 1.00 0.00 H -ATOM 160 HG3 MET B 3 -1.184 -1.628 2.095 1.00 0.00 H -ATOM 161 SD MET B 3 -2.704 -3.208 2.870 1.00 0.00 S -ATOM 162 CE MET B 3 -1.806 -2.984 4.462 1.00 0.00 C -ATOM 163 HE1 MET B 3 -1.029 -3.711 4.475 1.00 0.00 H -ATOM 164 HE2 MET B 3 -1.549 -2.069 4.533 1.00 0.00 H -ATOM 165 HE3 MET B 3 -2.529 -3.240 5.292 1.00 0.00 H -ATOM 166 C MET B 3 0.194 -1.983 -0.623 1.00 0.00 C -ATOM 167 O MET B 3 0.898 -2.794 -0.139 1.00 0.00 O -ATOM 168 N MET B 4 0.710 -0.780 -0.876 1.00 0.00 N -ATOM 169 H MET B 4 1.724 -0.818 -0.924 1.00 0.00 H -ATOM 170 CA MET B 4 -0.010 0.427 -1.406 1.00 0.00 C -ATOM 171 HA MET B 4 0.761 1.261 -1.496 1.00 0.00 H -ATOM 172 CB MET B 4 -0.682 0.376 -2.828 1.00 0.00 C -ATOM 173 HB2 MET B 4 -1.631 -0.079 -2.701 1.00 0.00 H -ATOM 174 HB3 MET B 4 -1.013 1.357 -2.994 1.00 0.00 H -ATOM 175 CG MET B 4 0.175 -0.094 -3.846 1.00 0.00 C -ATOM 176 HG2 MET B 4 -0.332 0.125 -4.792 1.00 0.00 H -ATOM 177 HG3 MET B 4 1.147 0.465 -3.889 1.00 0.00 H -ATOM 178 SD MET B 4 0.498 -1.918 -3.995 1.00 0.00 S -ATOM 179 CE MET B 4 1.463 -1.905 -5.441 1.00 0.00 C -ATOM 180 HE1 MET B 4 2.400 -1.177 -5.442 1.00 0.00 H -ATOM 181 HE2 MET B 4 1.920 -2.816 -5.541 1.00 0.00 H -ATOM 182 HE3 MET B 4 0.792 -1.674 -6.348 1.00 0.00 H -ATOM 183 C MET B 4 -0.930 1.119 -0.305 1.00 0.00 C -ATOM 184 O MET B 4 -1.829 1.883 -0.598 1.00 0.00 O -ATOM 185 N MET B 5 -0.770 0.896 0.943 1.00 0.00 N -ATOM 186 H MET B 5 -0.081 0.253 1.297 1.00 0.00 H -ATOM 187 CA MET B 5 -1.488 1.516 2.042 1.00 0.00 C -ATOM 188 HA MET B 5 -1.635 2.546 2.293 1.00 0.00 H -ATOM 189 CB MET B 5 -2.944 0.989 2.069 1.00 0.00 C -ATOM 190 HB2 MET B 5 -3.469 0.915 1.125 1.00 0.00 H -ATOM 191 HB3 MET B 5 -2.794 0.006 2.308 1.00 0.00 H -ATOM 192 CG MET B 5 -3.831 1.794 3.000 1.00 0.00 C -ATOM 193 HG2 MET B 5 -3.483 1.516 3.977 1.00 0.00 H -ATOM 194 HG3 MET B 5 -3.688 2.742 2.775 1.00 0.00 H -ATOM 195 SD MET B 5 -5.619 1.534 2.792 1.00 0.00 S -ATOM 196 CE MET B 5 -6.273 3.168 3.421 1.00 0.00 C -ATOM 197 HE1 MET B 5 -6.286 3.771 2.724 1.00 0.00 H -ATOM 198 HE2 MET B 5 -7.086 2.984 3.991 1.00 0.00 H -ATOM 199 HE3 MET B 5 -5.442 3.471 3.889 1.00 0.00 H -ATOM 200 C MET B 5 -0.835 1.372 3.481 1.00 0.00 C -ATOM 201 O MET B 5 -0.303 0.210 3.682 1.00 0.00 O -ATOM 202 OXT MET B 5 -1.077 2.192 4.432 1.00 0.00 O +ATOM 115 N MET B 1 1.982 -5.952 4.416 1.00 0.00 N +ATOM 116 H MET B 1 2.472 -5.707 5.261 1.00 0.00 H +ATOM 117 H2 MET B 1 1.792 -5.169 3.807 1.00 0.00 H +ATOM 118 H3 MET B 1 2.515 -6.641 3.885 1.00 0.00 H +ATOM 119 CA MET B 1 0.641 -6.582 4.674 1.00 0.00 C +ATOM 120 HA MET B 1 0.753 -7.562 5.184 1.00 0.00 H +ATOM 121 CB MET B 1 -0.215 -5.670 5.544 1.00 0.00 C +ATOM 122 HB2 MET B 1 -0.348 -4.707 5.074 1.00 0.00 H +ATOM 123 HB3 MET B 1 -1.233 -6.073 5.695 1.00 0.00 H +ATOM 124 CG MET B 1 0.484 -5.460 6.943 1.00 0.00 C +ATOM 125 HG2 MET B 1 0.409 -6.318 7.640 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.526 -5.221 6.736 1.00 0.00 H +ATOM 127 SD MET B 1 -0.145 -4.069 7.853 1.00 0.00 S +ATOM 128 CE MET B 1 0.680 -2.643 7.103 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.358 -2.612 6.069 1.00 0.00 H +ATOM 130 HE2 MET B 1 0.392 -1.691 7.562 1.00 0.00 H +ATOM 131 HE3 MET B 1 1.732 -2.745 7.115 1.00 0.00 H +ATOM 132 C MET B 1 -0.013 -6.718 3.311 1.00 0.00 C +ATOM 133 O MET B 1 0.687 -6.627 2.363 1.00 0.00 O +ATOM 134 N MET B 2 -1.337 -6.898 3.269 1.00 0.00 N +ATOM 135 H MET B 2 -1.908 -6.928 4.129 1.00 0.00 H +ATOM 136 CA MET B 2 -2.132 -6.595 2.034 1.00 0.00 C +ATOM 137 HA MET B 2 -1.674 -7.185 1.230 1.00 0.00 H +ATOM 138 CB MET B 2 -3.581 -7.012 2.267 1.00 0.00 C +ATOM 139 HB2 MET B 2 -3.722 -8.111 2.316 1.00 0.00 H +ATOM 140 HB3 MET B 2 -3.803 -6.505 3.175 1.00 0.00 H +ATOM 141 CG MET B 2 -4.635 -6.412 1.254 1.00 0.00 C +ATOM 142 HG2 MET B 2 -5.532 -6.618 1.748 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.571 -5.351 1.279 1.00 0.00 H +ATOM 144 SD MET B 2 -4.683 -6.984 -0.474 1.00 0.00 S +ATOM 145 CE MET B 2 -3.193 -7.923 -0.801 1.00 0.00 C +ATOM 146 HE1 MET B 2 -3.029 -8.628 -0.000 1.00 0.00 H +ATOM 147 HE2 MET B 2 -3.289 -8.454 -1.729 1.00 0.00 H +ATOM 148 HE3 MET B 2 -2.353 -7.231 -0.792 1.00 0.00 H +ATOM 149 C MET B 2 -1.934 -5.097 1.690 1.00 0.00 C +ATOM 150 O MET B 2 -1.978 -4.696 0.540 1.00 0.00 O +ATOM 151 N MET B 3 -1.768 -4.270 2.700 1.00 0.00 N +ATOM 152 H MET B 3 -1.747 -4.732 3.601 1.00 0.00 H +ATOM 153 CA MET B 3 -1.271 -2.868 2.641 1.00 0.00 C +ATOM 154 HA MET B 3 -1.718 -2.375 1.773 1.00 0.00 H +ATOM 155 CB MET B 3 -1.757 -2.178 3.915 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.868 -2.069 3.861 1.00 0.00 H +ATOM 157 HB3 MET B 3 -1.596 -2.877 4.732 1.00 0.00 H +ATOM 158 CG MET B 3 -1.041 -0.855 4.264 1.00 0.00 C +ATOM 159 HG2 MET B 3 0.032 -1.044 4.371 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.284 -0.109 3.519 1.00 0.00 H +ATOM 161 SD MET B 3 -1.718 -0.155 5.808 1.00 0.00 S +ATOM 162 CE MET B 3 -0.441 1.131 6.128 1.00 0.00 C +ATOM 163 HE1 MET B 3 0.390 0.680 6.650 1.00 0.00 H +ATOM 164 HE2 MET B 3 -0.075 1.560 5.189 1.00 0.00 H +ATOM 165 HE3 MET B 3 -0.877 1.871 6.793 1.00 0.00 H +ATOM 166 C MET B 3 0.250 -2.823 2.520 1.00 0.00 C +ATOM 167 O MET B 3 0.994 -3.493 3.230 1.00 0.00 O +ATOM 168 N MET B 4 0.862 -2.094 1.568 1.00 0.00 N +ATOM 169 H MET B 4 1.865 -2.113 1.615 1.00 0.00 H +ATOM 170 CA MET B 4 0.356 -1.315 0.400 1.00 0.00 C +ATOM 171 HA MET B 4 1.192 -0.895 -0.101 1.00 0.00 H +ATOM 172 CB MET B 4 -0.291 -2.265 -0.664 1.00 0.00 C +ATOM 173 HB2 MET B 4 0.217 -3.272 -0.725 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.349 -2.453 -0.404 1.00 0.00 H +ATOM 175 CG MET B 4 -0.415 -1.699 -2.032 1.00 0.00 C +ATOM 176 HG2 MET B 4 -1.175 -0.883 -1.947 1.00 0.00 H +ATOM 177 HG3 MET B 4 0.531 -1.230 -2.319 1.00 0.00 H +ATOM 178 SD MET B 4 -1.016 -2.824 -3.334 1.00 0.00 S +ATOM 179 CE MET B 4 0.462 -3.163 -4.243 1.00 0.00 C +ATOM 180 HE1 MET B 4 1.217 -3.670 -3.606 1.00 0.00 H +ATOM 181 HE2 MET B 4 0.261 -3.923 -5.005 1.00 0.00 H +ATOM 182 HE3 MET B 4 0.779 -2.332 -4.845 1.00 0.00 H +ATOM 183 C MET B 4 -0.356 -0.060 0.903 1.00 0.00 C +ATOM 184 O MET B 4 -1.571 -0.019 0.976 1.00 0.00 O +ATOM 185 N MET B 5 0.437 0.963 1.194 1.00 0.00 N +ATOM 186 H MET B 5 1.452 0.815 1.098 1.00 0.00 H +ATOM 187 CA MET B 5 0.053 2.408 0.990 1.00 0.00 C +ATOM 188 HA MET B 5 -0.941 2.641 1.376 1.00 0.00 H +ATOM 189 CB MET B 5 1.135 3.329 1.604 1.00 0.00 C +ATOM 190 HB2 MET B 5 2.125 3.080 1.239 1.00 0.00 H +ATOM 191 HB3 MET B 5 0.879 4.374 1.351 1.00 0.00 H +ATOM 192 CG MET B 5 1.152 3.285 3.113 1.00 0.00 C +ATOM 193 HG2 MET B 5 1.126 2.248 3.455 1.00 0.00 H +ATOM 194 HG3 MET B 5 2.075 3.695 3.524 1.00 0.00 H +ATOM 195 SD MET B 5 -0.236 4.142 3.972 1.00 0.00 S +ATOM 196 CE MET B 5 0.721 4.908 5.356 1.00 0.00 C +ATOM 197 HE1 MET B 5 1.364 5.665 4.919 1.00 0.00 H +ATOM 198 HE2 MET B 5 0.060 5.494 6.017 1.00 0.00 H +ATOM 199 HE3 MET B 5 1.259 4.071 5.818 1.00 0.00 H +ATOM 200 C MET B 5 -0.011 2.606 -0.540 1.00 0.00 C +ATOM 201 O MET B 5 -0.359 1.627 -1.273 1.00 0.00 O +ATOM 202 OXT MET B 5 0.286 3.694 -1.041 1.00 0.00 O TER 203 MET B 5 -ATOM 204 N PHE C 1 -0.492 0.504 6.496 1.00 0.00 N -ATOM 205 H PHE C 1 -0.469 1.466 6.241 1.00 0.00 H -ATOM 206 H2 PHE C 1 -0.785 0.328 7.379 1.00 0.00 H -ATOM 207 H3 PHE C 1 -1.246 0.056 5.966 1.00 0.00 H -ATOM 208 CA PHE C 1 0.881 -0.013 6.428 1.00 0.00 C -ATOM 209 HA PHE C 1 1.345 0.223 5.457 1.00 0.00 H -ATOM 210 CB PHE C 1 1.842 0.814 7.353 1.00 0.00 C -ATOM 211 HB2 PHE C 1 1.212 1.283 8.153 1.00 0.00 H -ATOM 212 HB3 PHE C 1 2.598 0.148 7.869 1.00 0.00 H -ATOM 213 CG PHE C 1 2.435 2.027 6.753 1.00 0.00 C -ATOM 214 CD1 PHE C 1 1.553 3.016 6.177 1.00 0.00 C -ATOM 215 HD1 PHE C 1 0.503 2.875 6.265 1.00 0.00 H -ATOM 216 CE1 PHE C 1 2.040 4.168 5.545 1.00 0.00 C -ATOM 217 HE1 PHE C 1 1.556 5.118 5.079 1.00 0.00 H -ATOM 218 CZ PHE C 1 3.433 4.278 5.317 1.00 0.00 C -ATOM 219 HZ PHE C 1 4.072 5.059 4.855 1.00 0.00 H -ATOM 220 CE2 PHE C 1 4.321 3.286 5.843 1.00 0.00 C -ATOM 221 HE2 PHE C 1 5.396 3.400 5.848 1.00 0.00 H -ATOM 222 CD2 PHE C 1 3.824 2.155 6.578 1.00 0.00 C -ATOM 223 HD2 PHE C 1 4.462 1.524 7.046 1.00 0.00 H -ATOM 224 C PHE C 1 0.857 -1.582 6.638 1.00 0.00 C -ATOM 225 O PHE C 1 -0.050 -2.042 7.338 1.00 0.00 O -ATOM 226 N PHE C 2 1.857 -2.265 6.107 1.00 0.00 N -ATOM 227 H PHE C 2 1.825 -3.297 6.485 1.00 0.00 H -ATOM 228 CA PHE C 2 2.843 -1.867 5.085 1.00 0.00 C -ATOM 229 HA PHE C 2 2.891 -0.680 5.189 1.00 0.00 H -ATOM 230 CB PHE C 2 4.125 -2.483 5.260 1.00 0.00 C -ATOM 231 HB2 PHE C 2 4.936 -1.703 4.797 1.00 0.00 H -ATOM 232 HB3 PHE C 2 4.522 -2.367 6.269 1.00 0.00 H -ATOM 233 CG PHE C 2 4.220 -4.100 4.863 1.00 0.00 C -ATOM 234 CD1 PHE C 2 4.790 -4.395 3.705 1.00 0.00 C -ATOM 235 HD1 PHE C 2 5.274 -3.621 3.095 1.00 0.00 H -ATOM 236 CE1 PHE C 2 4.847 -5.827 3.363 1.00 0.00 C -ATOM 237 HE1 PHE C 2 5.472 -6.145 2.555 1.00 0.00 H -ATOM 238 CZ PHE C 2 4.273 -6.841 4.229 1.00 0.00 C -ATOM 239 HZ PHE C 2 4.403 -7.853 3.891 1.00 0.00 H -ATOM 240 CE2 PHE C 2 3.707 -6.340 5.341 1.00 0.00 C -ATOM 241 HE2 PHE C 2 3.150 -6.920 6.087 1.00 0.00 H -ATOM 242 CD2 PHE C 2 3.625 -4.971 5.782 1.00 0.00 C -ATOM 243 HD2 PHE C 2 3.195 -4.525 6.591 1.00 0.00 H -ATOM 244 C PHE C 2 2.106 -2.041 3.703 1.00 0.00 C -ATOM 245 O PHE C 2 1.462 -3.102 3.383 1.00 0.00 O -ATOM 246 N PHE C 3 1.938 -0.991 2.797 1.00 0.00 N -ATOM 247 H PHE C 3 1.135 -1.252 2.206 1.00 0.00 H -ATOM 248 CA PHE C 3 3.055 -0.191 2.096 1.00 0.00 C -ATOM 249 HA PHE C 3 2.441 0.483 1.515 1.00 0.00 H -ATOM 250 CB PHE C 3 3.645 0.793 3.147 1.00 0.00 C -ATOM 251 HB2 PHE C 3 3.009 1.587 3.587 1.00 0.00 H -ATOM 252 HB3 PHE C 3 4.301 0.358 3.911 1.00 0.00 H -ATOM 253 CG PHE C 3 4.737 1.677 2.336 1.00 0.00 C -ATOM 254 CD1 PHE C 3 4.141 2.526 1.341 1.00 0.00 C -ATOM 255 HD1 PHE C 3 3.062 2.716 1.214 1.00 0.00 H -ATOM 256 CE1 PHE C 3 5.079 3.299 0.559 1.00 0.00 C -ATOM 257 HE1 PHE C 3 4.874 3.913 -0.310 1.00 0.00 H -ATOM 258 CZ PHE C 3 6.411 3.268 0.788 1.00 0.00 C -ATOM 259 HZ PHE C 3 7.129 3.930 0.307 1.00 0.00 H -ATOM 260 CE2 PHE C 3 6.922 2.539 1.891 1.00 0.00 C -ATOM 261 HE2 PHE C 3 7.948 2.483 2.019 1.00 0.00 H -ATOM 262 CD2 PHE C 3 6.025 1.837 2.746 1.00 0.00 C -ATOM 263 HD2 PHE C 3 6.279 1.238 3.583 1.00 0.00 H -ATOM 264 C PHE C 3 3.925 -0.867 1.042 1.00 0.00 C -ATOM 265 O PHE C 3 3.676 -2.059 0.665 1.00 0.00 O -ATOM 266 N PHE C 4 4.885 -0.133 0.369 1.00 0.00 N -ATOM 267 H PHE C 4 5.335 0.661 0.738 1.00 0.00 H -ATOM 268 CA PHE C 4 5.278 -0.364 -1.026 1.00 0.00 C -ATOM 269 HA PHE C 4 5.935 0.462 -1.333 1.00 0.00 H -ATOM 270 CB PHE C 4 6.305 -1.408 -1.153 1.00 0.00 C -ATOM 271 HB2 PHE C 4 5.787 -2.360 -0.883 1.00 0.00 H -ATOM 272 HB3 PHE C 4 6.613 -1.604 -2.217 1.00 0.00 H -ATOM 273 CG PHE C 4 7.309 -1.468 -0.066 1.00 0.00 C -ATOM 274 CD1 PHE C 4 8.400 -0.616 0.071 1.00 0.00 C -ATOM 275 HD1 PHE C 4 8.641 0.022 -0.614 1.00 0.00 H -ATOM 276 CE1 PHE C 4 9.194 -0.614 1.234 1.00 0.00 C -ATOM 277 HE1 PHE C 4 10.036 0.156 1.261 1.00 0.00 H -ATOM 278 CZ PHE C 4 8.971 -1.512 2.265 1.00 0.00 C -ATOM 279 HZ PHE C 4 9.718 -1.644 3.003 1.00 0.00 H -ATOM 280 CE2 PHE C 4 7.893 -2.378 2.139 1.00 0.00 C -ATOM 281 HE2 PHE C 4 7.604 -2.886 2.967 1.00 0.00 H -ATOM 282 CD2 PHE C 4 7.046 -2.291 1.097 1.00 0.00 C -ATOM 283 HD2 PHE C 4 5.996 -2.774 0.988 1.00 0.00 H -ATOM 284 C PHE C 4 4.145 -0.445 -2.021 1.00 0.00 C -ATOM 285 O PHE C 4 3.631 -1.490 -2.253 1.00 0.00 O -ATOM 286 N PHE C 5 3.655 0.766 -2.635 1.00 0.00 N -ATOM 287 H PHE C 5 2.984 0.552 -3.181 1.00 0.00 H -ATOM 288 CA PHE C 5 4.127 2.154 -2.549 1.00 0.00 C -ATOM 289 HA PHE C 5 4.649 2.208 -1.722 1.00 0.00 H -ATOM 290 CB PHE C 5 5.143 2.472 -3.759 1.00 0.00 C -ATOM 291 HB2 PHE C 5 4.509 2.581 -4.631 1.00 0.00 H -ATOM 292 HB3 PHE C 5 5.640 3.468 -3.730 1.00 0.00 H -ATOM 293 CG PHE C 5 6.270 1.636 -4.074 1.00 0.00 C -ATOM 294 CD1 PHE C 5 7.593 1.907 -3.593 1.00 0.00 C -ATOM 295 HD1 PHE C 5 7.770 2.858 -3.222 1.00 0.00 H -ATOM 296 CE1 PHE C 5 8.585 0.978 -3.831 1.00 0.00 C -ATOM 297 HE1 PHE C 5 9.574 1.152 -3.292 1.00 0.00 H -ATOM 298 CZ PHE C 5 8.376 -0.196 -4.632 1.00 0.00 C -ATOM 299 HZ PHE C 5 9.217 -0.888 -4.766 1.00 0.00 H -ATOM 300 CE2 PHE C 5 7.116 -0.424 -5.137 1.00 0.00 C -ATOM 301 HE2 PHE C 5 6.808 -1.293 -5.644 1.00 0.00 H -ATOM 302 CD2 PHE C 5 6.025 0.318 -4.702 1.00 0.00 C -ATOM 303 HD2 PHE C 5 5.041 -0.079 -4.929 1.00 0.00 H -ATOM 304 C PHE C 5 2.953 3.177 -2.682 1.00 0.00 C -ATOM 305 O PHE C 5 1.857 2.823 -2.994 1.00 0.00 O -ATOM 306 OXT PHE C 5 3.289 4.350 -2.389 1.00 0.00 O +ATOM 204 N PHE C 1 8.421 0.307 -1.049 1.00 0.00 N +ATOM 205 H PHE C 1 8.729 1.160 -1.547 1.00 0.00 H +ATOM 206 H2 PHE C 1 9.235 -0.129 -0.551 1.00 0.00 H +ATOM 207 H3 PHE C 1 7.769 0.630 -0.366 1.00 0.00 H +ATOM 208 CA PHE C 1 7.791 -0.717 -1.923 1.00 0.00 C +ATOM 209 HA PHE C 1 8.564 -1.180 -2.505 1.00 0.00 H +ATOM 210 CB PHE C 1 7.126 -1.766 -1.009 1.00 0.00 C +ATOM 211 HB2 PHE C 1 6.256 -1.305 -0.565 1.00 0.00 H +ATOM 212 HB3 PHE C 1 6.745 -2.614 -1.495 1.00 0.00 H +ATOM 213 CG PHE C 1 7.956 -2.338 0.130 1.00 0.00 C +ATOM 214 CD1 PHE C 1 7.715 -2.032 1.476 1.00 0.00 C +ATOM 215 HD1 PHE C 1 6.879 -1.354 1.820 1.00 0.00 H +ATOM 216 CE1 PHE C 1 8.491 -2.680 2.451 1.00 0.00 C +ATOM 217 HE1 PHE C 1 8.250 -2.417 3.495 1.00 0.00 H +ATOM 218 CZ PHE C 1 9.610 -3.475 2.141 1.00 0.00 C +ATOM 219 HZ PHE C 1 10.288 -3.933 2.881 1.00 0.00 H +ATOM 220 CE2 PHE C 1 9.891 -3.706 0.768 1.00 0.00 C +ATOM 221 HE2 PHE C 1 10.658 -4.344 0.408 1.00 0.00 H +ATOM 222 CD2 PHE C 1 9.013 -3.195 -0.227 1.00 0.00 C +ATOM 223 HD2 PHE C 1 9.209 -3.492 -1.271 1.00 0.00 H +ATOM 224 C PHE C 1 6.747 -0.037 -2.756 1.00 0.00 C +ATOM 225 O PHE C 1 6.771 1.150 -2.993 1.00 0.00 O +ATOM 226 N PHE C 2 5.748 -0.746 -3.320 1.00 0.00 N +ATOM 227 H PHE C 2 5.766 -1.741 -3.154 1.00 0.00 H +ATOM 228 CA PHE C 2 4.331 -0.281 -3.431 1.00 0.00 C +ATOM 229 HA PHE C 2 4.259 0.574 -4.088 1.00 0.00 H +ATOM 230 CB PHE C 2 3.525 -1.435 -4.028 1.00 0.00 C +ATOM 231 HB2 PHE C 2 2.465 -1.202 -4.030 1.00 0.00 H +ATOM 232 HB3 PHE C 2 3.737 -1.541 -5.085 1.00 0.00 H +ATOM 233 CG PHE C 2 3.733 -2.798 -3.234 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.161 -2.998 -1.966 1.00 0.00 C +ATOM 235 HD1 PHE C 2 2.591 -2.210 -1.462 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.224 -4.275 -1.334 1.00 0.00 C +ATOM 237 HE1 PHE C 2 2.744 -4.400 -0.401 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.933 -5.362 -1.956 1.00 0.00 C +ATOM 239 HZ PHE C 2 4.009 -6.351 -1.459 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.565 -5.108 -3.199 1.00 0.00 C +ATOM 241 HE2 PHE C 2 5.060 -5.911 -3.762 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.510 -3.823 -3.832 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.909 -3.675 -4.816 1.00 0.00 H +ATOM 244 C PHE C 2 3.727 0.138 -2.095 1.00 0.00 C +ATOM 245 O PHE C 2 2.473 0.179 -1.990 1.00 0.00 O +ATOM 246 N PHE C 3 4.527 0.562 -1.120 1.00 0.00 N +ATOM 247 H PHE C 3 5.350 1.012 -1.439 1.00 0.00 H +ATOM 248 CA PHE C 3 4.189 0.812 0.247 1.00 0.00 C +ATOM 249 HA PHE C 3 3.305 1.503 0.266 1.00 0.00 H +ATOM 250 CB PHE C 3 3.900 -0.511 1.040 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.054 -1.005 0.638 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.747 -1.139 0.882 1.00 0.00 H +ATOM 253 CG PHE C 3 3.667 -0.436 2.565 1.00 0.00 C +ATOM 254 CD1 PHE C 3 3.606 -1.609 3.286 1.00 0.00 C +ATOM 255 HD1 PHE C 3 3.795 -2.571 2.811 1.00 0.00 H +ATOM 256 CE1 PHE C 3 3.232 -1.669 4.645 1.00 0.00 C +ATOM 257 HE1 PHE C 3 3.194 -2.530 5.167 1.00 0.00 H +ATOM 258 CZ PHE C 3 2.896 -0.460 5.309 1.00 0.00 C +ATOM 259 HZ PHE C 3 2.589 -0.402 6.354 1.00 0.00 H +ATOM 260 CE2 PHE C 3 2.981 0.784 4.624 1.00 0.00 C +ATOM 261 HE2 PHE C 3 2.844 1.681 5.200 1.00 0.00 H +ATOM 262 CD2 PHE C 3 3.366 0.766 3.258 1.00 0.00 C +ATOM 263 HD2 PHE C 3 3.432 1.736 2.683 1.00 0.00 H +ATOM 264 C PHE C 3 5.352 1.566 0.793 1.00 0.00 C +ATOM 265 O PHE C 3 6.479 1.018 0.744 1.00 0.00 O +ATOM 266 N PHE C 4 5.144 2.894 1.071 1.00 0.00 N +ATOM 267 H PHE C 4 4.291 3.305 0.802 1.00 0.00 H +ATOM 268 CA PHE C 4 6.252 3.855 0.960 1.00 0.00 C +ATOM 269 HA PHE C 4 5.775 4.852 0.821 1.00 0.00 H +ATOM 270 CB PHE C 4 7.102 3.975 2.258 1.00 0.00 C +ATOM 271 HB2 PHE C 4 8.137 4.347 2.002 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.600 4.636 2.962 1.00 0.00 H +ATOM 273 CG PHE C 4 7.318 2.767 3.065 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.478 1.995 2.936 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.163 2.276 2.195 1.00 0.00 H +ATOM 276 CE1 PHE C 4 8.660 0.804 3.636 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.566 0.189 3.453 1.00 0.00 H +ATOM 278 CZ PHE C 4 7.688 0.376 4.546 1.00 0.00 C +ATOM 279 HZ PHE C 4 7.938 -0.546 5.108 1.00 0.00 H +ATOM 280 CE2 PHE C 4 6.477 1.113 4.655 1.00 0.00 C +ATOM 281 HE2 PHE C 4 5.697 0.741 5.226 1.00 0.00 H +ATOM 282 CD2 PHE C 4 6.312 2.364 3.990 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.385 2.931 4.144 1.00 0.00 H +ATOM 284 C PHE C 4 7.100 3.658 -0.393 1.00 0.00 C +ATOM 285 O PHE C 4 8.121 2.972 -0.438 1.00 0.00 O +ATOM 286 N PHE C 5 6.537 4.108 -1.515 1.00 0.00 N +ATOM 287 H PHE C 5 7.072 3.922 -2.358 1.00 0.00 H +ATOM 288 CA PHE C 5 5.336 5.015 -1.710 1.00 0.00 C +ATOM 289 HA PHE C 5 5.456 5.867 -1.094 1.00 0.00 H +ATOM 290 CB PHE C 5 5.287 5.553 -3.152 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.781 6.475 -3.163 1.00 0.00 H +ATOM 292 HB3 PHE C 5 6.320 5.823 -3.449 1.00 0.00 H +ATOM 293 CG PHE C 5 4.686 4.574 -4.192 1.00 0.00 C +ATOM 294 CD1 PHE C 5 3.524 4.890 -4.923 1.00 0.00 C +ATOM 295 HD1 PHE C 5 3.090 5.881 -4.740 1.00 0.00 H +ATOM 296 CE1 PHE C 5 3.041 4.083 -6.010 1.00 0.00 C +ATOM 297 HE1 PHE C 5 2.182 4.468 -6.595 1.00 0.00 H +ATOM 298 CZ PHE C 5 3.684 2.894 -6.330 1.00 0.00 C +ATOM 299 HZ PHE C 5 3.437 2.332 -7.235 1.00 0.00 H +ATOM 300 CE2 PHE C 5 4.852 2.524 -5.625 1.00 0.00 C +ATOM 301 HE2 PHE C 5 5.379 1.630 -5.869 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.325 3.373 -4.569 1.00 0.00 C +ATOM 303 HD2 PHE C 5 6.218 3.095 -4.161 1.00 0.00 H +ATOM 304 C PHE C 5 4.008 4.306 -1.305 1.00 0.00 C +ATOM 305 O PHE C 5 3.384 4.917 -0.412 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.666 3.218 -1.796 1.00 0.00 O TER 307 PHE C 5 ENDMDL MODEL 2 -ATOM 1 N LYS A 1 -5.703 -4.409 1.558 1.00 0.00 N -ATOM 2 H LYS A 1 -5.417 -4.885 0.694 1.00 0.00 H -ATOM 3 H2 LYS A 1 -6.071 -5.143 2.090 1.00 0.00 H -ATOM 4 H3 LYS A 1 -4.899 -3.886 1.980 1.00 0.00 H -ATOM 5 CA LYS A 1 -6.642 -3.362 1.331 1.00 0.00 C -ATOM 6 HA LYS A 1 -7.436 -3.804 0.725 1.00 0.00 H -ATOM 7 CB LYS A 1 -7.262 -2.709 2.544 1.00 0.00 C -ATOM 8 HB2 LYS A 1 -7.728 -3.487 3.205 1.00 0.00 H -ATOM 9 HB3 LYS A 1 -6.460 -2.154 3.112 1.00 0.00 H -ATOM 10 CG LYS A 1 -8.341 -1.702 2.097 1.00 0.00 C -ATOM 11 HG2 LYS A 1 -7.832 -0.880 1.691 1.00 0.00 H -ATOM 12 HG3 LYS A 1 -8.963 -2.177 1.429 1.00 0.00 H -ATOM 13 CD LYS A 1 -9.104 -1.221 3.345 1.00 0.00 C -ATOM 14 HD2 LYS A 1 -9.586 -2.014 3.855 1.00 0.00 H -ATOM 15 HD3 LYS A 1 -8.525 -0.707 4.123 1.00 0.00 H -ATOM 16 CE LYS A 1 -10.277 -0.358 2.977 1.00 0.00 C -ATOM 17 HE2 LYS A 1 -10.023 0.346 2.198 1.00 0.00 H -ATOM 18 HE3 LYS A 1 -11.127 -0.970 2.620 1.00 0.00 H -ATOM 19 NZ LYS A 1 -10.726 0.397 4.143 1.00 0.00 N -ATOM 20 HZ1 LYS A 1 -10.678 -0.170 5.031 1.00 0.00 H -ATOM 21 HZ2 LYS A 1 -10.125 1.190 4.361 1.00 0.00 H -ATOM 22 HZ3 LYS A 1 -11.624 0.642 4.054 1.00 0.00 H -ATOM 23 C LYS A 1 -5.969 -2.281 0.481 1.00 0.00 C -ATOM 24 O LYS A 1 -5.078 -1.604 0.986 1.00 0.00 O -ATOM 25 N LYS A 2 -6.130 -2.369 -0.865 1.00 0.00 N -ATOM 26 H LYS A 2 -6.928 -2.855 -1.323 1.00 0.00 H -ATOM 27 CA LYS A 2 -5.394 -1.549 -1.792 1.00 0.00 C -ATOM 28 HA LYS A 2 -4.410 -1.306 -1.539 1.00 0.00 H -ATOM 29 CB LYS A 2 -5.295 -2.303 -3.150 1.00 0.00 C -ATOM 30 HB2 LYS A 2 -5.457 -3.361 -3.162 1.00 0.00 H -ATOM 31 HB3 LYS A 2 -6.258 -2.031 -3.703 1.00 0.00 H -ATOM 32 CG LYS A 2 -4.041 -1.935 -3.909 1.00 0.00 C -ATOM 33 HG2 LYS A 2 -4.128 -0.843 -4.136 1.00 0.00 H -ATOM 34 HG3 LYS A 2 -3.205 -2.212 -3.283 1.00 0.00 H -ATOM 35 CD LYS A 2 -4.056 -2.749 -5.272 1.00 0.00 C -ATOM 36 HD2 LYS A 2 -3.986 -3.874 -4.984 1.00 0.00 H -ATOM 37 HD3 LYS A 2 -5.005 -2.724 -5.777 1.00 0.00 H -ATOM 38 CE LYS A 2 -2.961 -2.235 -6.126 1.00 0.00 C -ATOM 39 HE2 LYS A 2 -3.239 -2.361 -7.123 1.00 0.00 H -ATOM 40 HE3 LYS A 2 -2.711 -1.113 -6.056 1.00 0.00 H -ATOM 41 NZ LYS A 2 -1.740 -3.106 -5.910 1.00 0.00 N -ATOM 42 HZ1 LYS A 2 -1.946 -4.120 -6.015 1.00 0.00 H -ATOM 43 HZ2 LYS A 2 -0.854 -2.858 -6.515 1.00 0.00 H -ATOM 44 HZ3 LYS A 2 -1.366 -3.183 -4.983 1.00 0.00 H -ATOM 45 C LYS A 2 -6.102 -0.114 -1.961 1.00 0.00 C -ATOM 46 O LYS A 2 -7.248 -0.128 -2.370 1.00 0.00 O -ATOM 47 N LYS A 3 -5.288 0.923 -1.601 1.00 0.00 N -ATOM 48 H LYS A 3 -4.449 0.692 -1.167 1.00 0.00 H -ATOM 49 CA LYS A 3 -5.308 2.254 -2.265 1.00 0.00 C -ATOM 50 HA LYS A 3 -6.111 2.421 -2.954 1.00 0.00 H -ATOM 51 CB LYS A 3 -5.489 3.350 -1.193 1.00 0.00 C -ATOM 52 HB2 LYS A 3 -6.344 3.927 -1.401 1.00 0.00 H -ATOM 53 HB3 LYS A 3 -5.456 2.865 -0.253 1.00 0.00 H -ATOM 54 CG LYS A 3 -4.445 4.438 -0.893 1.00 0.00 C -ATOM 55 HG2 LYS A 3 -3.544 3.827 -0.705 1.00 0.00 H -ATOM 56 HG3 LYS A 3 -4.334 5.112 -1.739 1.00 0.00 H -ATOM 57 CD LYS A 3 -4.893 5.272 0.396 1.00 0.00 C -ATOM 58 HD2 LYS A 3 -5.888 5.806 0.306 1.00 0.00 H -ATOM 59 HD3 LYS A 3 -4.905 4.619 1.324 1.00 0.00 H -ATOM 60 CE LYS A 3 -3.832 6.415 0.730 1.00 0.00 C -ATOM 61 HE2 LYS A 3 -4.114 7.190 1.499 1.00 0.00 H -ATOM 62 HE3 LYS A 3 -3.114 5.966 1.391 1.00 0.00 H -ATOM 63 NZ LYS A 3 -3.230 6.998 -0.429 1.00 0.00 N -ATOM 64 HZ1 LYS A 3 -3.515 8.022 -0.465 1.00 0.00 H -ATOM 65 HZ2 LYS A 3 -2.227 7.104 -0.354 1.00 0.00 H -ATOM 66 HZ3 LYS A 3 -3.342 6.626 -1.368 1.00 0.00 H -ATOM 67 C LYS A 3 -3.979 2.295 -3.134 1.00 0.00 C -ATOM 68 O LYS A 3 -3.396 1.258 -3.454 1.00 0.00 O -ATOM 69 N LYS A 4 -3.505 3.491 -3.563 1.00 0.00 N -ATOM 70 H LYS A 4 -4.216 4.234 -3.402 1.00 0.00 H -ATOM 71 CA LYS A 4 -2.057 3.729 -3.839 1.00 0.00 C -ATOM 72 HA LYS A 4 -1.541 2.762 -3.970 1.00 0.00 H -ATOM 73 CB LYS A 4 -1.908 4.556 -5.160 1.00 0.00 C -ATOM 74 HB2 LYS A 4 -2.456 4.069 -5.962 1.00 0.00 H -ATOM 75 HB3 LYS A 4 -2.297 5.589 -5.090 1.00 0.00 H -ATOM 76 CG LYS A 4 -0.492 4.487 -5.725 1.00 0.00 C -ATOM 77 HG2 LYS A 4 -0.151 3.416 -5.685 1.00 0.00 H -ATOM 78 HG3 LYS A 4 -0.570 4.866 -6.715 1.00 0.00 H -ATOM 79 CD LYS A 4 0.545 5.463 -5.132 1.00 0.00 C -ATOM 80 HD2 LYS A 4 1.053 6.031 -5.937 1.00 0.00 H -ATOM 81 HD3 LYS A 4 0.073 6.153 -4.505 1.00 0.00 H -ATOM 82 CE LYS A 4 1.586 4.684 -4.319 1.00 0.00 C -ATOM 83 HE2 LYS A 4 0.969 4.242 -3.507 1.00 0.00 H -ATOM 84 HE3 LYS A 4 2.119 3.831 -4.869 1.00 0.00 H -ATOM 85 NZ LYS A 4 2.711 5.461 -3.770 1.00 0.00 N -ATOM 86 HZ1 LYS A 4 2.466 6.117 -2.896 1.00 0.00 H -ATOM 87 HZ2 LYS A 4 3.243 4.840 -3.234 1.00 0.00 H -ATOM 88 HZ3 LYS A 4 3.257 5.885 -4.459 1.00 0.00 H -ATOM 89 C LYS A 4 -1.595 4.633 -2.696 1.00 0.00 C -ATOM 90 O LYS A 4 -2.211 5.729 -2.440 1.00 0.00 O -ATOM 91 N LYS A 5 -0.621 4.249 -1.840 1.00 0.00 N -ATOM 92 H LYS A 5 -0.104 3.365 -2.162 1.00 0.00 H -ATOM 93 CA LYS A 5 -0.182 5.007 -0.655 1.00 0.00 C -ATOM 94 HA LYS A 5 -1.019 5.049 0.028 1.00 0.00 H -ATOM 95 CB LYS A 5 0.848 4.315 0.189 1.00 0.00 C -ATOM 96 HB2 LYS A 5 0.535 3.262 0.330 1.00 0.00 H -ATOM 97 HB3 LYS A 5 1.806 4.343 -0.237 1.00 0.00 H -ATOM 98 CG LYS A 5 1.002 4.875 1.658 1.00 0.00 C -ATOM 99 HG2 LYS A 5 0.133 5.280 1.984 1.00 0.00 H -ATOM 100 HG3 LYS A 5 1.181 3.947 2.227 1.00 0.00 H -ATOM 101 CD LYS A 5 2.311 5.671 1.992 1.00 0.00 C -ATOM 102 HD2 LYS A 5 2.264 5.839 3.044 1.00 0.00 H -ATOM 103 HD3 LYS A 5 3.137 5.044 1.720 1.00 0.00 H -ATOM 104 CE LYS A 5 2.502 7.075 1.396 1.00 0.00 C -ATOM 105 HE2 LYS A 5 1.563 7.560 1.246 1.00 0.00 H -ATOM 106 HE3 LYS A 5 3.205 7.732 1.962 1.00 0.00 H -ATOM 107 NZ LYS A 5 3.129 6.967 0.063 1.00 0.00 N -ATOM 108 HZ1 LYS A 5 2.574 6.493 -0.645 1.00 0.00 H -ATOM 109 HZ2 LYS A 5 3.456 7.838 -0.294 1.00 0.00 H -ATOM 110 HZ3 LYS A 5 4.106 6.519 0.041 1.00 0.00 H -ATOM 111 C LYS A 5 0.184 6.474 -0.964 1.00 0.00 C -ATOM 112 O LYS A 5 1.199 6.611 -1.738 1.00 0.00 O -ATOM 113 OXT LYS A 5 -0.570 7.276 -0.435 1.00 0.00 O +ATOM 1 N LYS A 1 -12.595 -0.179 -1.977 1.00 0.00 N +ATOM 2 H LYS A 1 -13.018 -0.997 -2.389 1.00 0.00 H +ATOM 3 H2 LYS A 1 -13.184 0.589 -2.312 1.00 0.00 H +ATOM 4 H3 LYS A 1 -12.726 -0.240 -0.993 1.00 0.00 H +ATOM 5 CA LYS A 1 -11.132 0.122 -2.352 1.00 0.00 C +ATOM 6 HA LYS A 1 -11.019 0.238 -3.419 1.00 0.00 H +ATOM 7 CB LYS A 1 -10.711 1.547 -1.824 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -11.292 2.292 -2.345 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -10.936 1.688 -0.759 1.00 0.00 H +ATOM 10 CG LYS A 1 -9.242 1.835 -2.111 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.646 1.102 -1.573 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -9.144 1.709 -3.219 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.694 3.181 -1.647 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.360 3.904 -2.129 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.796 3.328 -0.553 1.00 0.00 H +ATOM 16 CE LYS A 1 -7.226 3.337 -2.174 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -6.843 2.362 -1.931 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -7.066 3.429 -3.244 1.00 0.00 H +ATOM 19 NZ LYS A 1 -6.485 4.520 -1.592 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -6.090 4.337 -0.705 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -5.639 4.667 -2.206 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -6.947 5.458 -1.588 1.00 0.00 H +ATOM 23 C LYS A 1 -10.230 -0.993 -1.841 1.00 0.00 C +ATOM 24 O LYS A 1 -10.247 -1.160 -0.650 1.00 0.00 O +ATOM 25 N LYS A 2 -9.320 -1.594 -2.636 1.00 0.00 N +ATOM 26 H LYS A 2 -9.309 -1.433 -3.608 1.00 0.00 H +ATOM 27 CA LYS A 2 -8.099 -2.156 -2.055 1.00 0.00 C +ATOM 28 HA LYS A 2 -8.304 -2.569 -1.064 1.00 0.00 H +ATOM 29 CB LYS A 2 -7.434 -3.273 -2.905 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -7.914 -4.222 -2.551 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -7.586 -3.035 -3.981 1.00 0.00 H +ATOM 32 CG LYS A 2 -5.929 -3.478 -2.668 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -5.285 -2.637 -3.093 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -5.897 -3.627 -1.618 1.00 0.00 H +ATOM 35 CD LYS A 2 -5.285 -4.759 -3.271 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -5.664 -5.582 -2.689 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.554 -4.956 -4.385 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.793 -4.597 -3.181 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.407 -5.513 -3.656 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.503 -3.715 -3.678 1.00 0.00 H +ATOM 41 NZ LYS A 2 -3.313 -4.406 -1.786 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -3.471 -5.238 -1.163 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -2.341 -4.041 -1.754 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -3.846 -3.625 -1.348 1.00 0.00 H +ATOM 45 C LYS A 2 -7.079 -1.068 -1.930 1.00 0.00 C +ATOM 46 O LYS A 2 -6.788 -0.312 -2.875 1.00 0.00 O +ATOM 47 N LYS A 3 -6.540 -1.009 -0.711 1.00 0.00 N +ATOM 48 H LYS A 3 -6.785 -1.616 0.042 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.482 -0.030 -0.545 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.803 1.040 -0.805 1.00 0.00 H +ATOM 51 CB LYS A 3 -5.098 -0.044 0.927 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.979 -0.182 1.519 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -4.405 -0.815 1.160 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.532 1.311 1.268 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.647 1.521 0.681 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -5.283 2.060 1.099 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.162 1.352 2.797 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.982 1.341 3.537 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -3.448 0.544 2.996 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.337 2.567 3.160 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -3.068 2.524 4.217 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.424 2.624 2.542 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.927 3.902 2.908 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -4.726 4.148 3.453 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -3.234 4.627 3.032 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -4.137 4.095 1.872 1.00 0.00 H +ATOM 67 C LYS A 3 -4.244 -0.354 -1.460 1.00 0.00 C +ATOM 68 O LYS A 3 -3.636 -1.383 -1.238 1.00 0.00 O +ATOM 69 N LYS A 4 -4.115 0.387 -2.555 1.00 0.00 N +ATOM 70 H LYS A 4 -5.002 0.721 -2.897 1.00 0.00 H +ATOM 71 CA LYS A 4 -3.002 1.340 -2.853 1.00 0.00 C +ATOM 72 HA LYS A 4 -2.153 1.097 -2.229 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.613 1.196 -4.343 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.385 0.136 -4.588 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.470 1.507 -4.939 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.385 1.976 -4.797 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.513 2.318 -5.852 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.329 2.917 -4.243 1.00 0.00 H +ATOM 79 CD LYS A 4 -0.085 1.169 -4.586 1.00 0.00 C +ATOM 80 HD2 LYS A 4 -0.021 0.663 -3.648 1.00 0.00 H +ATOM 81 HD3 LYS A 4 -0.080 0.370 -5.319 1.00 0.00 H +ATOM 82 CE LYS A 4 1.190 2.016 -4.662 1.00 0.00 C +ATOM 83 HE2 LYS A 4 1.989 1.318 -5.002 1.00 0.00 H +ATOM 84 HE3 LYS A 4 1.112 2.834 -5.396 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.550 2.551 -3.377 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 1.871 1.890 -2.710 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.364 3.189 -3.473 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 0.763 2.990 -2.840 1.00 0.00 H +ATOM 89 C LYS A 4 -3.395 2.783 -2.438 1.00 0.00 C +ATOM 90 O LYS A 4 -4.468 3.239 -2.763 1.00 0.00 O +ATOM 91 N LYS A 5 -2.495 3.409 -1.760 1.00 0.00 N +ATOM 92 H LYS A 5 -1.659 2.870 -1.609 1.00 0.00 H +ATOM 93 CA LYS A 5 -2.561 4.718 -1.169 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.611 4.803 -0.647 1.00 0.00 H +ATOM 95 CB LYS A 5 -2.551 5.769 -2.270 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -2.845 5.412 -3.265 1.00 0.00 H +ATOM 97 HB3 LYS A 5 -3.225 6.485 -1.962 1.00 0.00 H +ATOM 98 CG LYS A 5 -1.154 6.433 -2.349 1.00 0.00 C +ATOM 99 HG2 LYS A 5 -0.365 5.670 -2.422 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -1.066 6.899 -3.335 1.00 0.00 H +ATOM 101 CD LYS A 5 -0.940 7.371 -1.127 1.00 0.00 C +ATOM 102 HD2 LYS A 5 -1.461 8.395 -1.174 1.00 0.00 H +ATOM 103 HD3 LYS A 5 -1.148 6.850 -0.214 1.00 0.00 H +ATOM 104 CE LYS A 5 0.585 7.548 -1.133 1.00 0.00 C +ATOM 105 HE2 LYS A 5 0.877 7.661 -2.201 1.00 0.00 H +ATOM 106 HE3 LYS A 5 0.832 8.437 -0.529 1.00 0.00 H +ATOM 107 NZ LYS A 5 1.159 6.293 -0.427 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 0.825 6.116 0.496 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 0.984 5.462 -0.922 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.167 6.304 -0.422 1.00 0.00 H +ATOM 111 C LYS A 5 -3.464 4.874 0.005 1.00 0.00 C +ATOM 112 O LYS A 5 -4.541 4.238 0.025 1.00 0.00 O +ATOM 113 OXT LYS A 5 -3.017 5.405 1.028 1.00 0.00 O TER 114 LYS A 5 -ATOM 115 N MET B 1 3.382 -4.321 -0.785 1.00 0.00 N -ATOM 116 H MET B 1 2.853 -4.052 0.072 1.00 0.00 H -ATOM 117 H2 MET B 1 3.180 -3.593 -1.525 1.00 0.00 H -ATOM 118 H3 MET B 1 4.298 -4.144 -0.495 1.00 0.00 H -ATOM 119 CA MET B 1 2.827 -5.688 -1.059 1.00 0.00 C -ATOM 120 HA MET B 1 3.534 -6.274 -1.752 1.00 0.00 H -ATOM 121 CB MET B 1 2.900 -6.715 0.168 1.00 0.00 C -ATOM 122 HB2 MET B 1 2.470 -7.679 -0.124 1.00 0.00 H -ATOM 123 HB3 MET B 1 4.036 -6.790 0.426 1.00 0.00 H -ATOM 124 CG MET B 1 2.130 -6.218 1.420 1.00 0.00 C -ATOM 125 HG2 MET B 1 2.505 -6.931 2.273 1.00 0.00 H -ATOM 126 HG3 MET B 1 2.469 -5.288 1.744 1.00 0.00 H -ATOM 127 SD MET B 1 0.333 -6.529 1.485 1.00 0.00 S -ATOM 128 CE MET B 1 -0.194 -5.829 3.101 1.00 0.00 C -ATOM 129 HE1 MET B 1 0.353 -4.988 3.343 1.00 0.00 H -ATOM 130 HE2 MET B 1 -1.271 -5.489 2.996 1.00 0.00 H -ATOM 131 HE3 MET B 1 -0.110 -6.768 3.722 1.00 0.00 H -ATOM 132 C MET B 1 1.541 -5.492 -1.853 1.00 0.00 C -ATOM 133 O MET B 1 1.468 -4.602 -2.702 1.00 0.00 O -ATOM 134 N MET B 2 0.512 -6.273 -1.595 1.00 0.00 N -ATOM 135 H MET B 2 0.554 -7.031 -0.955 1.00 0.00 H -ATOM 136 CA MET B 2 -0.838 -6.198 -2.214 1.00 0.00 C -ATOM 137 HA MET B 2 -0.845 -6.595 -3.270 1.00 0.00 H -ATOM 138 CB MET B 2 -1.816 -7.156 -1.539 1.00 0.00 C -ATOM 139 HB2 MET B 2 -1.549 -8.191 -1.795 1.00 0.00 H -ATOM 140 HB3 MET B 2 -1.741 -7.048 -0.377 1.00 0.00 H -ATOM 141 CG MET B 2 -3.281 -7.071 -1.931 1.00 0.00 C -ATOM 142 HG2 MET B 2 -3.392 -6.829 -3.025 1.00 0.00 H -ATOM 143 HG3 MET B 2 -3.641 -8.088 -1.936 1.00 0.00 H -ATOM 144 SD MET B 2 -4.281 -5.897 -0.930 1.00 0.00 S -ATOM 145 CE MET B 2 -5.763 -5.851 -2.046 1.00 0.00 C -ATOM 146 HE1 MET B 2 -6.246 -6.801 -1.822 1.00 0.00 H -ATOM 147 HE2 MET B 2 -6.417 -5.058 -1.844 1.00 0.00 H -ATOM 148 HE3 MET B 2 -5.527 -5.734 -3.011 1.00 0.00 H -ATOM 149 C MET B 2 -1.435 -4.747 -2.145 1.00 0.00 C -ATOM 150 O MET B 2 -1.828 -4.167 -3.192 1.00 0.00 O -ATOM 151 N MET B 3 -1.267 -4.126 -1.014 1.00 0.00 N -ATOM 152 H MET B 3 -0.745 -4.673 -0.357 1.00 0.00 H -ATOM 153 CA MET B 3 -1.225 -2.728 -0.836 1.00 0.00 C -ATOM 154 HA MET B 3 -1.643 -2.460 -1.722 1.00 0.00 H -ATOM 155 CB MET B 3 -2.264 -2.378 0.201 1.00 0.00 C -ATOM 156 HB2 MET B 3 -2.436 -1.354 0.212 1.00 0.00 H -ATOM 157 HB3 MET B 3 -3.137 -2.916 -0.005 1.00 0.00 H -ATOM 158 CG MET B 3 -1.811 -2.747 1.634 1.00 0.00 C -ATOM 159 HG2 MET B 3 -1.073 -3.550 1.491 1.00 0.00 H -ATOM 160 HG3 MET B 3 -1.257 -1.928 2.124 1.00 0.00 H -ATOM 161 SD MET B 3 -3.020 -3.412 2.827 1.00 0.00 S -ATOM 162 CE MET B 3 -2.159 -2.985 4.379 1.00 0.00 C -ATOM 163 HE1 MET B 3 -2.732 -2.213 4.864 1.00 0.00 H -ATOM 164 HE2 MET B 3 -2.138 -3.807 5.025 1.00 0.00 H -ATOM 165 HE3 MET B 3 -1.147 -2.784 4.177 1.00 0.00 H -ATOM 166 C MET B 3 0.204 -2.223 -0.624 1.00 0.00 C -ATOM 167 O MET B 3 1.087 -3.060 -0.212 1.00 0.00 O -ATOM 168 N MET B 4 0.637 -0.979 -0.975 1.00 0.00 N -ATOM 169 H MET B 4 1.671 -0.852 -1.083 1.00 0.00 H -ATOM 170 CA MET B 4 -0.110 0.221 -1.289 1.00 0.00 C -ATOM 171 HA MET B 4 0.665 0.951 -1.106 1.00 0.00 H -ATOM 172 CB MET B 4 -0.496 0.155 -2.811 1.00 0.00 C -ATOM 173 HB2 MET B 4 -1.264 -0.616 -2.984 1.00 0.00 H -ATOM 174 HB3 MET B 4 -0.946 1.107 -3.048 1.00 0.00 H -ATOM 175 CG MET B 4 0.575 -0.176 -3.843 1.00 0.00 C -ATOM 176 HG2 MET B 4 0.448 0.356 -4.772 1.00 0.00 H -ATOM 177 HG3 MET B 4 1.504 -0.011 -3.356 1.00 0.00 H -ATOM 178 SD MET B 4 0.583 -1.906 -4.201 1.00 0.00 S -ATOM 179 CE MET B 4 2.127 -2.037 -5.138 1.00 0.00 C -ATOM 180 HE1 MET B 4 2.830 -1.437 -4.667 1.00 0.00 H -ATOM 181 HE2 MET B 4 2.496 -3.079 -4.967 1.00 0.00 H -ATOM 182 HE3 MET B 4 2.078 -1.708 -6.171 1.00 0.00 H -ATOM 183 C MET B 4 -1.203 0.748 -0.284 1.00 0.00 C -ATOM 184 O MET B 4 -2.247 1.298 -0.713 1.00 0.00 O -ATOM 185 N MET B 5 -0.969 0.539 1.068 1.00 0.00 N -ATOM 186 H MET B 5 -0.172 0.031 1.443 1.00 0.00 H -ATOM 187 CA MET B 5 -1.758 1.296 2.047 1.00 0.00 C -ATOM 188 HA MET B 5 -1.857 2.397 1.767 1.00 0.00 H -ATOM 189 CB MET B 5 -3.220 0.802 2.073 1.00 0.00 C -ATOM 190 HB2 MET B 5 -3.677 0.669 1.015 1.00 0.00 H -ATOM 191 HB3 MET B 5 -3.221 -0.175 2.546 1.00 0.00 H -ATOM 192 CG MET B 5 -4.136 1.694 2.973 1.00 0.00 C -ATOM 193 HG2 MET B 5 -3.687 1.750 3.979 1.00 0.00 H -ATOM 194 HG3 MET B 5 -4.223 2.710 2.561 1.00 0.00 H -ATOM 195 SD MET B 5 -5.790 1.200 3.328 1.00 0.00 S -ATOM 196 CE MET B 5 -6.372 2.749 4.124 1.00 0.00 C -ATOM 197 HE1 MET B 5 -5.888 3.557 3.619 1.00 0.00 H -ATOM 198 HE2 MET B 5 -7.403 2.810 4.064 1.00 0.00 H -ATOM 199 HE3 MET B 5 -6.177 2.702 5.168 1.00 0.00 H -ATOM 200 C MET B 5 -1.075 1.156 3.415 1.00 0.00 C -ATOM 201 O MET B 5 -0.630 0.021 3.732 1.00 0.00 O -ATOM 202 OXT MET B 5 -0.967 2.196 4.159 1.00 0.00 O +ATOM 115 N MET B 1 2.224 -6.078 4.378 1.00 0.00 N +ATOM 116 H MET B 1 2.896 -6.165 5.132 1.00 0.00 H +ATOM 117 H2 MET B 1 2.020 -5.123 4.187 1.00 0.00 H +ATOM 118 H3 MET B 1 2.443 -6.578 3.545 1.00 0.00 H +ATOM 119 CA MET B 1 0.859 -6.636 4.760 1.00 0.00 C +ATOM 120 HA MET B 1 0.985 -7.642 5.192 1.00 0.00 H +ATOM 121 CB MET B 1 0.099 -5.693 5.695 1.00 0.00 C +ATOM 122 HB2 MET B 1 -0.171 -4.761 5.222 1.00 0.00 H +ATOM 123 HB3 MET B 1 -0.924 -6.122 5.966 1.00 0.00 H +ATOM 124 CG MET B 1 0.787 -5.353 7.079 1.00 0.00 C +ATOM 125 HG2 MET B 1 0.577 -6.174 7.775 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.870 -5.279 7.067 1.00 0.00 H +ATOM 127 SD MET B 1 -0.114 -3.916 7.780 1.00 0.00 S +ATOM 128 CE MET B 1 1.009 -2.619 7.244 1.00 0.00 C +ATOM 129 HE1 MET B 1 1.215 -2.868 6.175 1.00 0.00 H +ATOM 130 HE2 MET B 1 0.532 -1.591 7.292 1.00 0.00 H +ATOM 131 HE3 MET B 1 1.926 -2.549 7.798 1.00 0.00 H +ATOM 132 C MET B 1 0.079 -6.681 3.449 1.00 0.00 C +ATOM 133 O MET B 1 0.649 -6.592 2.399 1.00 0.00 O +ATOM 134 N MET B 2 -1.270 -6.798 3.499 1.00 0.00 N +ATOM 135 H MET B 2 -1.691 -7.007 4.426 1.00 0.00 H +ATOM 136 CA MET B 2 -2.053 -6.561 2.283 1.00 0.00 C +ATOM 137 HA MET B 2 -1.537 -7.178 1.573 1.00 0.00 H +ATOM 138 CB MET B 2 -3.510 -7.067 2.434 1.00 0.00 C +ATOM 139 HB2 MET B 2 -3.648 -8.151 2.459 1.00 0.00 H +ATOM 140 HB3 MET B 2 -3.910 -6.621 3.399 1.00 0.00 H +ATOM 141 CG MET B 2 -4.504 -6.523 1.371 1.00 0.00 C +ATOM 142 HG2 MET B 2 -5.480 -6.760 1.842 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.423 -5.415 1.286 1.00 0.00 H +ATOM 144 SD MET B 2 -4.594 -7.234 -0.326 1.00 0.00 S +ATOM 145 CE MET B 2 -2.977 -7.951 -0.659 1.00 0.00 C +ATOM 146 HE1 MET B 2 -2.857 -8.829 0.008 1.00 0.00 H +ATOM 147 HE2 MET B 2 -2.961 -8.266 -1.650 1.00 0.00 H +ATOM 148 HE3 MET B 2 -2.186 -7.219 -0.430 1.00 0.00 H +ATOM 149 C MET B 2 -1.887 -5.090 1.798 1.00 0.00 C +ATOM 150 O MET B 2 -1.871 -4.813 0.595 1.00 0.00 O +ATOM 151 N MET B 3 -1.749 -4.212 2.762 1.00 0.00 N +ATOM 152 H MET B 3 -2.015 -4.649 3.643 1.00 0.00 H +ATOM 153 CA MET B 3 -1.132 -2.870 2.728 1.00 0.00 C +ATOM 154 HA MET B 3 -1.682 -2.320 1.915 1.00 0.00 H +ATOM 155 CB MET B 3 -1.543 -2.220 4.107 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.655 -2.041 4.133 1.00 0.00 H +ATOM 157 HB3 MET B 3 -1.348 -2.890 4.916 1.00 0.00 H +ATOM 158 CG MET B 3 -0.874 -0.897 4.369 1.00 0.00 C +ATOM 159 HG2 MET B 3 0.204 -1.003 4.524 1.00 0.00 H +ATOM 160 HG3 MET B 3 -0.931 -0.171 3.569 1.00 0.00 H +ATOM 161 SD MET B 3 -1.590 -0.097 5.790 1.00 0.00 S +ATOM 162 CE MET B 3 -0.432 1.318 6.245 1.00 0.00 C +ATOM 163 HE1 MET B 3 0.598 1.089 5.932 1.00 0.00 H +ATOM 164 HE2 MET B 3 -0.824 2.220 5.765 1.00 0.00 H +ATOM 165 HE3 MET B 3 -0.501 1.424 7.350 1.00 0.00 H +ATOM 166 C MET B 3 0.382 -2.979 2.524 1.00 0.00 C +ATOM 167 O MET B 3 1.092 -3.666 3.265 1.00 0.00 O +ATOM 168 N MET B 4 1.000 -2.356 1.470 1.00 0.00 N +ATOM 169 H MET B 4 2.008 -2.409 1.506 1.00 0.00 H +ATOM 170 CA MET B 4 0.467 -1.519 0.397 1.00 0.00 C +ATOM 171 HA MET B 4 1.318 -1.162 -0.134 1.00 0.00 H +ATOM 172 CB MET B 4 -0.285 -2.363 -0.672 1.00 0.00 C +ATOM 173 HB2 MET B 4 0.189 -3.395 -0.707 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.382 -2.478 -0.469 1.00 0.00 H +ATOM 175 CG MET B 4 -0.249 -1.700 -1.991 1.00 0.00 C +ATOM 176 HG2 MET B 4 -0.717 -0.700 -1.899 1.00 0.00 H +ATOM 177 HG3 MET B 4 0.816 -1.554 -2.277 1.00 0.00 H +ATOM 178 SD MET B 4 -1.138 -2.562 -3.308 1.00 0.00 S +ATOM 179 CE MET B 4 0.230 -2.889 -4.343 1.00 0.00 C +ATOM 180 HE1 MET B 4 0.981 -3.504 -3.799 1.00 0.00 H +ATOM 181 HE2 MET B 4 -0.050 -3.430 -5.226 1.00 0.00 H +ATOM 182 HE3 MET B 4 0.601 -1.952 -4.696 1.00 0.00 H +ATOM 183 C MET B 4 -0.153 -0.139 0.783 1.00 0.00 C +ATOM 184 O MET B 4 -1.400 -0.126 0.942 1.00 0.00 O +ATOM 185 N MET B 5 0.714 0.871 1.008 1.00 0.00 N +ATOM 186 H MET B 5 1.630 0.754 0.574 1.00 0.00 H +ATOM 187 CA MET B 5 0.284 2.279 0.931 1.00 0.00 C +ATOM 188 HA MET B 5 -0.768 2.323 1.242 1.00 0.00 H +ATOM 189 CB MET B 5 1.175 3.212 1.863 1.00 0.00 C +ATOM 190 HB2 MET B 5 2.212 3.204 1.681 1.00 0.00 H +ATOM 191 HB3 MET B 5 0.937 4.185 1.557 1.00 0.00 H +ATOM 192 CG MET B 5 0.833 3.066 3.366 1.00 0.00 C +ATOM 193 HG2 MET B 5 0.466 2.062 3.604 1.00 0.00 H +ATOM 194 HG3 MET B 5 1.816 3.201 3.857 1.00 0.00 H +ATOM 195 SD MET B 5 -0.222 4.384 4.049 1.00 0.00 S +ATOM 196 CE MET B 5 1.066 5.242 4.993 1.00 0.00 C +ATOM 197 HE1 MET B 5 1.895 5.554 4.376 1.00 0.00 H +ATOM 198 HE2 MET B 5 0.770 6.199 5.436 1.00 0.00 H +ATOM 199 HE3 MET B 5 1.481 4.634 5.799 1.00 0.00 H +ATOM 200 C MET B 5 0.204 2.656 -0.591 1.00 0.00 C +ATOM 201 O MET B 5 -0.209 1.709 -1.306 1.00 0.00 O +ATOM 202 OXT MET B 5 0.548 3.774 -1.108 1.00 0.00 O TER 203 MET B 5 -ATOM 204 N PHE C 1 -0.689 0.596 6.376 1.00 0.00 N -ATOM 205 H PHE C 1 -0.766 1.447 5.750 1.00 0.00 H -ATOM 206 H2 PHE C 1 -1.000 0.742 7.321 1.00 0.00 H -ATOM 207 H3 PHE C 1 -1.296 -0.141 5.972 1.00 0.00 H -ATOM 208 CA PHE C 1 0.688 0.078 6.211 1.00 0.00 C -ATOM 209 HA PHE C 1 0.942 0.210 5.156 1.00 0.00 H -ATOM 210 CB PHE C 1 1.671 0.834 7.111 1.00 0.00 C -ATOM 211 HB2 PHE C 1 1.036 1.201 7.957 1.00 0.00 H -ATOM 212 HB3 PHE C 1 2.423 0.119 7.464 1.00 0.00 H -ATOM 213 CG PHE C 1 2.356 2.151 6.596 1.00 0.00 C -ATOM 214 CD1 PHE C 1 1.581 3.232 6.063 1.00 0.00 C -ATOM 215 HD1 PHE C 1 0.505 3.290 6.160 1.00 0.00 H -ATOM 216 CE1 PHE C 1 2.206 4.352 5.517 1.00 0.00 C -ATOM 217 HE1 PHE C 1 1.510 5.141 5.242 1.00 0.00 H -ATOM 218 CZ PHE C 1 3.649 4.391 5.511 1.00 0.00 C -ATOM 219 HZ PHE C 1 4.076 5.361 5.216 1.00 0.00 H -ATOM 220 CE2 PHE C 1 4.396 3.377 6.138 1.00 0.00 C -ATOM 221 HE2 PHE C 1 5.488 3.419 6.114 1.00 0.00 H -ATOM 222 CD2 PHE C 1 3.733 2.225 6.564 1.00 0.00 C -ATOM 223 HD2 PHE C 1 4.433 1.462 7.039 1.00 0.00 H -ATOM 224 C PHE C 1 0.783 -1.435 6.377 1.00 0.00 C -ATOM 225 O PHE C 1 -0.161 -2.018 6.863 1.00 0.00 O -ATOM 226 N PHE C 2 1.834 -2.041 5.908 1.00 0.00 N -ATOM 227 H PHE C 2 1.951 -3.021 6.166 1.00 0.00 H -ATOM 228 CA PHE C 2 2.717 -1.527 4.864 1.00 0.00 C -ATOM 229 HA PHE C 2 2.806 -0.471 4.801 1.00 0.00 H -ATOM 230 CB PHE C 2 4.131 -2.053 5.064 1.00 0.00 C -ATOM 231 HB2 PHE C 2 4.875 -1.521 4.344 1.00 0.00 H -ATOM 232 HB3 PHE C 2 4.516 -1.589 5.966 1.00 0.00 H -ATOM 233 CG PHE C 2 4.187 -3.539 4.982 1.00 0.00 C -ATOM 234 CD1 PHE C 2 4.493 -4.139 3.735 1.00 0.00 C -ATOM 235 HD1 PHE C 2 4.765 -3.514 2.939 1.00 0.00 H -ATOM 236 CE1 PHE C 2 4.565 -5.525 3.526 1.00 0.00 C -ATOM 237 HE1 PHE C 2 4.796 -5.887 2.524 1.00 0.00 H -ATOM 238 CZ PHE C 2 4.231 -6.391 4.633 1.00 0.00 C -ATOM 239 HZ PHE C 2 4.325 -7.433 4.547 1.00 0.00 H -ATOM 240 CE2 PHE C 2 3.949 -5.777 5.860 1.00 0.00 C -ATOM 241 HE2 PHE C 2 3.798 -6.340 6.754 1.00 0.00 H -ATOM 242 CD2 PHE C 2 3.978 -4.404 6.094 1.00 0.00 C -ATOM 243 HD2 PHE C 2 3.929 -3.912 7.065 1.00 0.00 H -ATOM 244 C PHE C 2 2.033 -1.820 3.459 1.00 0.00 C -ATOM 245 O PHE C 2 1.441 -2.791 3.225 1.00 0.00 O -ATOM 246 N PHE C 3 2.072 -0.943 2.446 1.00 0.00 N -ATOM 247 H PHE C 3 1.472 -1.268 1.699 1.00 0.00 H -ATOM 248 CA PHE C 3 3.074 -0.022 1.810 1.00 0.00 C -ATOM 249 HA PHE C 3 2.498 0.681 1.123 1.00 0.00 H -ATOM 250 CB PHE C 3 3.728 0.929 2.819 1.00 0.00 C -ATOM 251 HB2 PHE C 3 3.035 1.527 3.363 1.00 0.00 H -ATOM 252 HB3 PHE C 3 4.231 0.322 3.574 1.00 0.00 H -ATOM 253 CG PHE C 3 4.846 1.813 2.232 1.00 0.00 C -ATOM 254 CD1 PHE C 3 4.555 2.660 1.126 1.00 0.00 C -ATOM 255 HD1 PHE C 3 3.510 2.801 0.774 1.00 0.00 H -ATOM 256 CE1 PHE C 3 5.624 3.277 0.509 1.00 0.00 C -ATOM 257 HE1 PHE C 3 5.462 4.012 -0.268 1.00 0.00 H -ATOM 258 CZ PHE C 3 6.898 3.157 0.917 1.00 0.00 C -ATOM 259 HZ PHE C 3 7.687 3.732 0.539 1.00 0.00 H -ATOM 260 CE2 PHE C 3 7.252 2.222 1.909 1.00 0.00 C -ATOM 261 HE2 PHE C 3 8.263 2.116 2.267 1.00 0.00 H -ATOM 262 CD2 PHE C 3 6.204 1.534 2.566 1.00 0.00 C -ATOM 263 HD2 PHE C 3 6.417 0.813 3.284 1.00 0.00 H -ATOM 264 C PHE C 3 3.971 -0.896 0.925 1.00 0.00 C -ATOM 265 O PHE C 3 3.679 -2.130 0.774 1.00 0.00 O -ATOM 266 N PHE C 4 4.955 -0.256 0.277 1.00 0.00 N -ATOM 267 H PHE C 4 5.257 0.682 0.479 1.00 0.00 H -ATOM 268 CA PHE C 4 5.459 -0.774 -0.999 1.00 0.00 C -ATOM 269 HA PHE C 4 6.267 -0.139 -1.389 1.00 0.00 H -ATOM 270 CB PHE C 4 6.335 -2.040 -0.966 1.00 0.00 C -ATOM 271 HB2 PHE C 4 5.683 -2.931 -0.956 1.00 0.00 H -ATOM 272 HB3 PHE C 4 6.825 -1.998 -1.915 1.00 0.00 H -ATOM 273 CG PHE C 4 7.266 -2.209 0.271 1.00 0.00 C -ATOM 274 CD1 PHE C 4 8.213 -1.240 0.467 1.00 0.00 C -ATOM 275 HD1 PHE C 4 8.414 -0.503 -0.135 1.00 0.00 H -ATOM 276 CE1 PHE C 4 9.065 -1.312 1.614 1.00 0.00 C -ATOM 277 HE1 PHE C 4 9.906 -0.610 1.834 1.00 0.00 H -ATOM 278 CZ PHE C 4 8.835 -2.356 2.580 1.00 0.00 C -ATOM 279 HZ PHE C 4 9.483 -2.601 3.471 1.00 0.00 H -ATOM 280 CE2 PHE C 4 7.786 -3.271 2.404 1.00 0.00 C -ATOM 281 HE2 PHE C 4 7.684 -4.084 3.073 1.00 0.00 H -ATOM 282 CD2 PHE C 4 7.015 -3.283 1.197 1.00 0.00 C -ATOM 283 HD2 PHE C 4 6.231 -4.041 1.015 1.00 0.00 H -ATOM 284 C PHE C 4 4.260 -0.812 -2.052 1.00 0.00 C -ATOM 285 O PHE C 4 3.722 -1.866 -2.260 1.00 0.00 O -ATOM 286 N PHE C 5 3.865 0.319 -2.498 1.00 0.00 N -ATOM 287 H PHE C 5 3.333 0.194 -3.349 1.00 0.00 H -ATOM 288 CA PHE C 5 4.343 1.666 -2.358 1.00 0.00 C -ATOM 289 HA PHE C 5 4.932 1.772 -1.475 1.00 0.00 H -ATOM 290 CB PHE C 5 5.272 2.123 -3.459 1.00 0.00 C -ATOM 291 HB2 PHE C 5 4.782 2.274 -4.353 1.00 0.00 H -ATOM 292 HB3 PHE C 5 5.548 3.043 -3.147 1.00 0.00 H -ATOM 293 CG PHE C 5 6.537 1.317 -3.736 1.00 0.00 C -ATOM 294 CD1 PHE C 5 7.698 1.647 -2.986 1.00 0.00 C -ATOM 295 HD1 PHE C 5 7.623 2.402 -2.271 1.00 0.00 H -ATOM 296 CE1 PHE C 5 8.789 0.640 -2.983 1.00 0.00 C -ATOM 297 HE1 PHE C 5 9.649 0.773 -2.463 1.00 0.00 H -ATOM 298 CZ PHE C 5 8.652 -0.550 -3.672 1.00 0.00 C -ATOM 299 HZ PHE C 5 9.440 -1.282 -3.702 1.00 0.00 H -ATOM 300 CE2 PHE C 5 7.587 -0.729 -4.457 1.00 0.00 C -ATOM 301 HE2 PHE C 5 7.580 -1.621 -5.063 1.00 0.00 H -ATOM 302 CD2 PHE C 5 6.477 0.129 -4.453 1.00 0.00 C -ATOM 303 HD2 PHE C 5 5.582 -0.200 -4.926 1.00 0.00 H -ATOM 304 C PHE C 5 3.256 2.736 -2.113 1.00 0.00 C -ATOM 305 O PHE C 5 2.110 2.431 -2.333 1.00 0.00 O -ATOM 306 OXT PHE C 5 3.658 3.922 -1.709 1.00 0.00 O +ATOM 204 N PHE C 1 8.727 0.428 -0.930 1.00 0.00 N +ATOM 205 H PHE C 1 9.055 1.167 -1.500 1.00 0.00 H +ATOM 206 H2 PHE C 1 9.398 -0.028 -0.308 1.00 0.00 H +ATOM 207 H3 PHE C 1 8.012 0.830 -0.393 1.00 0.00 H +ATOM 208 CA PHE C 1 8.021 -0.570 -1.794 1.00 0.00 C +ATOM 209 HA PHE C 1 8.793 -0.952 -2.438 1.00 0.00 H +ATOM 210 CB PHE C 1 7.488 -1.840 -1.001 1.00 0.00 C +ATOM 211 HB2 PHE C 1 6.442 -1.645 -0.706 1.00 0.00 H +ATOM 212 HB3 PHE C 1 7.467 -2.717 -1.626 1.00 0.00 H +ATOM 213 CG PHE C 1 8.211 -2.201 0.236 1.00 0.00 C +ATOM 214 CD1 PHE C 1 7.746 -1.899 1.506 1.00 0.00 C +ATOM 215 HD1 PHE C 1 6.831 -1.345 1.668 1.00 0.00 H +ATOM 216 CE1 PHE C 1 8.397 -2.460 2.627 1.00 0.00 C +ATOM 217 HE1 PHE C 1 7.963 -2.364 3.615 1.00 0.00 H +ATOM 218 CZ PHE C 1 9.534 -3.287 2.510 1.00 0.00 C +ATOM 219 HZ PHE C 1 10.057 -3.764 3.370 1.00 0.00 H +ATOM 220 CE2 PHE C 1 9.994 -3.583 1.181 1.00 0.00 C +ATOM 221 HE2 PHE C 1 10.816 -4.212 1.070 1.00 0.00 H +ATOM 222 CD2 PHE C 1 9.381 -3.005 0.073 1.00 0.00 C +ATOM 223 HD2 PHE C 1 9.830 -3.141 -0.900 1.00 0.00 H +ATOM 224 C PHE C 1 6.889 0.033 -2.611 1.00 0.00 C +ATOM 225 O PHE C 1 6.811 1.237 -2.689 1.00 0.00 O +ATOM 226 N PHE C 2 5.818 -0.755 -2.893 1.00 0.00 N +ATOM 227 H PHE C 2 6.072 -1.727 -2.976 1.00 0.00 H +ATOM 228 CA PHE C 2 4.449 -0.332 -3.319 1.00 0.00 C +ATOM 229 HA PHE C 2 4.613 0.486 -4.043 1.00 0.00 H +ATOM 230 CB PHE C 2 3.730 -1.530 -3.964 1.00 0.00 C +ATOM 231 HB2 PHE C 2 2.684 -1.267 -4.138 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.228 -1.679 -4.902 1.00 0.00 H +ATOM 233 CG PHE C 2 3.772 -2.831 -3.252 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.262 -3.044 -1.931 1.00 0.00 C +ATOM 235 HD1 PHE C 2 2.674 -2.256 -1.396 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.460 -4.273 -1.307 1.00 0.00 C +ATOM 237 HE1 PHE C 2 3.267 -4.327 -0.240 1.00 0.00 H +ATOM 238 CZ PHE C 2 4.099 -5.351 -1.947 1.00 0.00 C +ATOM 239 HZ PHE C 2 4.304 -6.292 -1.402 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.532 -5.212 -3.315 1.00 0.00 C +ATOM 241 HE2 PHE C 2 5.070 -6.053 -3.765 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.333 -3.939 -3.944 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.716 -3.761 -4.962 1.00 0.00 H +ATOM 244 C PHE C 2 3.682 0.270 -2.136 1.00 0.00 C +ATOM 245 O PHE C 2 2.449 0.217 -1.899 1.00 0.00 O +ATOM 246 N PHE C 3 4.424 0.778 -1.188 1.00 0.00 N +ATOM 247 H PHE C 3 5.202 1.229 -1.594 1.00 0.00 H +ATOM 248 CA PHE C 3 4.117 1.003 0.266 1.00 0.00 C +ATOM 249 HA PHE C 3 3.277 1.743 0.475 1.00 0.00 H +ATOM 250 CB PHE C 3 3.917 -0.377 1.016 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.107 -0.820 0.493 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.804 -0.945 0.808 1.00 0.00 H +ATOM 253 CG PHE C 3 3.611 -0.436 2.510 1.00 0.00 C +ATOM 254 CD1 PHE C 3 3.606 -1.652 3.178 1.00 0.00 C +ATOM 255 HD1 PHE C 3 3.959 -2.519 2.720 1.00 0.00 H +ATOM 256 CE1 PHE C 3 3.310 -1.671 4.527 1.00 0.00 C +ATOM 257 HE1 PHE C 3 3.244 -2.573 4.998 1.00 0.00 H +ATOM 258 CZ PHE C 3 3.039 -0.460 5.194 1.00 0.00 C +ATOM 259 HZ PHE C 3 2.842 -0.401 6.224 1.00 0.00 H +ATOM 260 CE2 PHE C 3 2.983 0.745 4.500 1.00 0.00 C +ATOM 261 HE2 PHE C 3 2.735 1.631 4.944 1.00 0.00 H +ATOM 262 CD2 PHE C 3 3.296 0.729 3.137 1.00 0.00 C +ATOM 263 HD2 PHE C 3 3.319 1.732 2.643 1.00 0.00 H +ATOM 264 C PHE C 3 5.330 1.681 0.766 1.00 0.00 C +ATOM 265 O PHE C 3 6.356 1.028 0.830 1.00 0.00 O +ATOM 266 N PHE C 4 5.283 3.028 0.881 1.00 0.00 N +ATOM 267 H PHE C 4 4.423 3.496 0.730 1.00 0.00 H +ATOM 268 CA PHE C 4 6.452 3.958 0.726 1.00 0.00 C +ATOM 269 HA PHE C 4 5.995 4.973 0.683 1.00 0.00 H +ATOM 270 CB PHE C 4 7.345 3.966 1.971 1.00 0.00 C +ATOM 271 HB2 PHE C 4 8.354 4.289 1.535 1.00 0.00 H +ATOM 272 HB3 PHE C 4 7.101 4.776 2.665 1.00 0.00 H +ATOM 273 CG PHE C 4 7.433 2.718 2.862 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.671 2.012 2.909 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.491 2.272 2.252 1.00 0.00 H +ATOM 276 CE1 PHE C 4 8.813 0.911 3.793 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.768 0.379 3.914 1.00 0.00 H +ATOM 278 CZ PHE C 4 7.736 0.578 4.569 1.00 0.00 C +ATOM 279 HZ PHE C 4 7.827 -0.152 5.397 1.00 0.00 H +ATOM 280 CE2 PHE C 4 6.554 1.331 4.592 1.00 0.00 C +ATOM 281 HE2 PHE C 4 5.821 1.109 5.299 1.00 0.00 H +ATOM 282 CD2 PHE C 4 6.371 2.428 3.770 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.496 3.057 3.803 1.00 0.00 H +ATOM 284 C PHE C 4 7.171 3.760 -0.673 1.00 0.00 C +ATOM 285 O PHE C 4 8.190 3.055 -0.829 1.00 0.00 O +ATOM 286 N PHE C 5 6.637 4.310 -1.739 1.00 0.00 N +ATOM 287 H PHE C 5 7.225 4.191 -2.520 1.00 0.00 H +ATOM 288 CA PHE C 5 5.374 4.999 -1.908 1.00 0.00 C +ATOM 289 HA PHE C 5 5.562 5.882 -1.350 1.00 0.00 H +ATOM 290 CB PHE C 5 5.178 5.430 -3.377 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.597 6.299 -3.403 1.00 0.00 H +ATOM 292 HB3 PHE C 5 6.198 5.768 -3.783 1.00 0.00 H +ATOM 293 CG PHE C 5 4.651 4.435 -4.364 1.00 0.00 C +ATOM 294 CD1 PHE C 5 3.404 4.709 -5.027 1.00 0.00 C +ATOM 295 HD1 PHE C 5 2.780 5.471 -4.604 1.00 0.00 H +ATOM 296 CE1 PHE C 5 2.996 3.898 -6.102 1.00 0.00 C +ATOM 297 HE1 PHE C 5 2.132 4.197 -6.622 1.00 0.00 H +ATOM 298 CZ PHE C 5 3.825 2.819 -6.604 1.00 0.00 C +ATOM 299 HZ PHE C 5 3.408 2.262 -7.462 1.00 0.00 H +ATOM 300 CE2 PHE C 5 5.130 2.664 -6.017 1.00 0.00 C +ATOM 301 HE2 PHE C 5 5.946 2.159 -6.533 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.464 3.458 -4.892 1.00 0.00 C +ATOM 303 HD2 PHE C 5 6.459 3.380 -4.404 1.00 0.00 H +ATOM 304 C PHE C 5 4.061 4.515 -1.265 1.00 0.00 C +ATOM 305 O PHE C 5 3.613 5.136 -0.271 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.496 3.610 -1.927 1.00 0.00 O TER 307 PHE C 5 ENDMDL MODEL 3 -ATOM 1 N LYS A 1 -5.834 -4.369 1.629 1.00 0.00 N -ATOM 2 H LYS A 1 -5.167 -4.704 0.905 1.00 0.00 H -ATOM 3 H2 LYS A 1 -6.448 -5.106 1.794 1.00 0.00 H -ATOM 4 H3 LYS A 1 -5.435 -4.089 2.508 1.00 0.00 H -ATOM 5 CA LYS A 1 -6.728 -3.222 1.143 1.00 0.00 C -ATOM 6 HA LYS A 1 -7.462 -3.602 0.512 1.00 0.00 H -ATOM 7 CB LYS A 1 -7.421 -2.569 2.324 1.00 0.00 C -ATOM 8 HB2 LYS A 1 -8.137 -3.302 2.688 1.00 0.00 H -ATOM 9 HB3 LYS A 1 -6.597 -2.376 2.972 1.00 0.00 H -ATOM 10 CG LYS A 1 -8.097 -1.230 2.041 1.00 0.00 C -ATOM 11 HG2 LYS A 1 -7.421 -0.448 1.643 1.00 0.00 H -ATOM 12 HG3 LYS A 1 -8.846 -1.372 1.198 1.00 0.00 H -ATOM 13 CD LYS A 1 -8.679 -0.595 3.252 1.00 0.00 C -ATOM 14 HD2 LYS A 1 -9.401 -1.370 3.675 1.00 0.00 H -ATOM 15 HD3 LYS A 1 -7.907 -0.402 3.981 1.00 0.00 H -ATOM 16 CE LYS A 1 -9.470 0.640 3.003 1.00 0.00 C -ATOM 17 HE2 LYS A 1 -8.723 1.303 2.529 1.00 0.00 H -ATOM 18 HE3 LYS A 1 -10.234 0.444 2.248 1.00 0.00 H -ATOM 19 NZ LYS A 1 -9.980 1.176 4.292 1.00 0.00 N -ATOM 20 HZ1 LYS A 1 -10.324 0.454 4.863 1.00 0.00 H -ATOM 21 HZ2 LYS A 1 -9.253 1.642 4.804 1.00 0.00 H -ATOM 22 HZ3 LYS A 1 -10.748 1.850 4.229 1.00 0.00 H -ATOM 23 C LYS A 1 -5.893 -2.200 0.313 1.00 0.00 C -ATOM 24 O LYS A 1 -4.955 -1.580 0.780 1.00 0.00 O -ATOM 25 N LYS A 2 -6.032 -2.099 -1.027 1.00 0.00 N -ATOM 26 H LYS A 2 -6.809 -2.529 -1.418 1.00 0.00 H -ATOM 27 CA LYS A 2 -5.229 -1.350 -1.930 1.00 0.00 C -ATOM 28 HA LYS A 2 -4.205 -1.363 -1.580 1.00 0.00 H -ATOM 29 CB LYS A 2 -5.132 -2.208 -3.277 1.00 0.00 C -ATOM 30 HB2 LYS A 2 -4.717 -3.202 -3.216 1.00 0.00 H -ATOM 31 HB3 LYS A 2 -6.142 -2.262 -3.662 1.00 0.00 H -ATOM 32 CG LYS A 2 -4.112 -1.647 -4.297 1.00 0.00 C -ATOM 33 HG2 LYS A 2 -4.397 -0.548 -4.444 1.00 0.00 H -ATOM 34 HG3 LYS A 2 -3.122 -1.785 -3.885 1.00 0.00 H -ATOM 35 CD LYS A 2 -4.086 -2.415 -5.636 1.00 0.00 C -ATOM 36 HD2 LYS A 2 -4.074 -3.488 -5.355 1.00 0.00 H -ATOM 37 HD3 LYS A 2 -4.980 -2.110 -6.179 1.00 0.00 H -ATOM 38 CE LYS A 2 -2.796 -1.996 -6.322 1.00 0.00 C -ATOM 39 HE2 LYS A 2 -2.919 -1.777 -7.422 1.00 0.00 H -ATOM 40 HE3 LYS A 2 -2.440 -1.049 -5.934 1.00 0.00 H -ATOM 41 NZ LYS A 2 -1.675 -3.007 -6.189 1.00 0.00 N -ATOM 42 HZ1 LYS A 2 -1.673 -3.844 -6.839 1.00 0.00 H -ATOM 43 HZ2 LYS A 2 -0.761 -2.536 -6.305 1.00 0.00 H -ATOM 44 HZ3 LYS A 2 -1.629 -3.436 -5.285 1.00 0.00 H -ATOM 45 C LYS A 2 -5.638 0.078 -2.334 1.00 0.00 C -ATOM 46 O LYS A 2 -6.780 0.299 -2.687 1.00 0.00 O -ATOM 47 N LYS A 3 -4.671 1.002 -2.438 1.00 0.00 N -ATOM 48 H LYS A 3 -3.709 0.762 -2.194 1.00 0.00 H -ATOM 49 CA LYS A 3 -4.800 2.356 -3.099 1.00 0.00 C -ATOM 50 HA LYS A 3 -5.591 2.307 -3.922 1.00 0.00 H -ATOM 51 CB LYS A 3 -5.168 3.472 -2.087 1.00 0.00 C -ATOM 52 HB2 LYS A 3 -5.407 4.371 -2.632 1.00 0.00 H -ATOM 53 HB3 LYS A 3 -6.160 3.300 -1.680 1.00 0.00 H -ATOM 54 CG LYS A 3 -4.202 3.883 -0.923 1.00 0.00 C -ATOM 55 HG2 LYS A 3 -4.134 2.981 -0.365 1.00 0.00 H -ATOM 56 HG3 LYS A 3 -3.277 4.169 -1.352 1.00 0.00 H -ATOM 57 CD LYS A 3 -4.722 5.068 -0.037 1.00 0.00 C -ATOM 58 HD2 LYS A 3 -5.381 5.758 -0.610 1.00 0.00 H -ATOM 59 HD3 LYS A 3 -5.368 4.623 0.732 1.00 0.00 H -ATOM 60 CE LYS A 3 -3.645 5.934 0.657 1.00 0.00 C -ATOM 61 HE2 LYS A 3 -4.138 6.433 1.484 1.00 0.00 H -ATOM 62 HE3 LYS A 3 -2.903 5.255 1.056 1.00 0.00 H -ATOM 63 NZ LYS A 3 -3.034 6.955 -0.322 1.00 0.00 N -ATOM 64 HZ1 LYS A 3 -3.646 7.815 -0.460 1.00 0.00 H -ATOM 65 HZ2 LYS A 3 -2.215 7.303 0.128 1.00 0.00 H -ATOM 66 HZ3 LYS A 3 -2.645 6.688 -1.207 1.00 0.00 H -ATOM 67 C LYS A 3 -3.449 2.543 -3.849 1.00 0.00 C -ATOM 68 O LYS A 3 -2.733 1.602 -4.172 1.00 0.00 O -ATOM 69 N LYS A 4 -3.109 3.851 -4.049 1.00 0.00 N -ATOM 70 H LYS A 4 -3.739 4.604 -3.845 1.00 0.00 H -ATOM 71 CA LYS A 4 -1.711 4.148 -4.350 1.00 0.00 C -ATOM 72 HA LYS A 4 -1.131 3.213 -4.439 1.00 0.00 H -ATOM 73 CB LYS A 4 -1.581 4.970 -5.639 1.00 0.00 C -ATOM 74 HB2 LYS A 4 -2.217 4.497 -6.483 1.00 0.00 H -ATOM 75 HB3 LYS A 4 -1.998 5.978 -5.481 1.00 0.00 H -ATOM 76 CG LYS A 4 -0.083 4.997 -6.021 1.00 0.00 C -ATOM 77 HG2 LYS A 4 0.296 3.998 -6.187 1.00 0.00 H -ATOM 78 HG3 LYS A 4 -0.021 5.555 -7.002 1.00 0.00 H -ATOM 79 CD LYS A 4 0.973 5.774 -5.181 1.00 0.00 C -ATOM 80 HD2 LYS A 4 1.548 6.440 -5.820 1.00 0.00 H -ATOM 81 HD3 LYS A 4 0.428 6.272 -4.401 1.00 0.00 H -ATOM 82 CE LYS A 4 1.928 4.769 -4.511 1.00 0.00 C -ATOM 83 HE2 LYS A 4 1.384 3.959 -4.171 1.00 0.00 H -ATOM 84 HE3 LYS A 4 2.689 4.412 -5.239 1.00 0.00 H -ATOM 85 NZ LYS A 4 2.711 5.388 -3.389 1.00 0.00 N -ATOM 86 HZ1 LYS A 4 2.159 5.467 -2.548 1.00 0.00 H -ATOM 87 HZ2 LYS A 4 3.491 4.819 -2.980 1.00 0.00 H -ATOM 88 HZ3 LYS A 4 3.173 6.294 -3.621 1.00 0.00 H -ATOM 89 C LYS A 4 -1.296 4.803 -3.056 1.00 0.00 C -ATOM 90 O LYS A 4 -1.774 5.860 -2.711 1.00 0.00 O -ATOM 91 N LYS A 5 -0.327 4.237 -2.311 1.00 0.00 N -ATOM 92 H LYS A 5 0.113 3.322 -2.606 1.00 0.00 H -ATOM 93 CA LYS A 5 -0.154 4.746 -0.955 1.00 0.00 C -ATOM 94 HA LYS A 5 -1.174 4.811 -0.499 1.00 0.00 H -ATOM 95 CB LYS A 5 0.546 3.734 -0.032 1.00 0.00 C -ATOM 96 HB2 LYS A 5 -0.084 2.838 -0.057 1.00 0.00 H -ATOM 97 HB3 LYS A 5 1.592 3.474 -0.330 1.00 0.00 H -ATOM 98 CG LYS A 5 0.471 4.080 1.493 1.00 0.00 C -ATOM 99 HG2 LYS A 5 0.082 5.041 1.751 1.00 0.00 H -ATOM 100 HG3 LYS A 5 -0.164 3.343 2.000 1.00 0.00 H -ATOM 101 CD LYS A 5 1.726 3.953 2.315 1.00 0.00 C -ATOM 102 HD2 LYS A 5 1.437 3.864 3.348 1.00 0.00 H -ATOM 103 HD3 LYS A 5 2.292 3.131 1.926 1.00 0.00 H -ATOM 104 CE LYS A 5 2.719 5.092 2.224 1.00 0.00 C -ATOM 105 HE2 LYS A 5 2.114 6.045 2.516 1.00 0.00 H -ATOM 106 HE3 LYS A 5 3.464 4.914 3.026 1.00 0.00 H -ATOM 107 NZ LYS A 5 3.273 5.269 0.895 1.00 0.00 N -ATOM 108 HZ1 LYS A 5 2.425 5.723 0.385 1.00 0.00 H -ATOM 109 HZ2 LYS A 5 4.083 5.858 0.799 1.00 0.00 H -ATOM 110 HZ3 LYS A 5 3.486 4.462 0.348 1.00 0.00 H -ATOM 111 C LYS A 5 0.375 6.157 -0.864 1.00 0.00 C -ATOM 112 O LYS A 5 1.606 6.249 -1.100 1.00 0.00 O -ATOM 113 OXT LYS A 5 -0.398 7.059 -0.486 1.00 0.00 O +ATOM 1 N LYS A 1 -12.419 -0.350 -2.369 1.00 0.00 N +ATOM 2 H LYS A 1 -12.782 -1.104 -2.961 1.00 0.00 H +ATOM 3 H2 LYS A 1 -13.038 0.450 -2.366 1.00 0.00 H +ATOM 4 H3 LYS A 1 -12.392 -0.727 -1.436 1.00 0.00 H +ATOM 5 CA LYS A 1 -11.003 -0.000 -2.766 1.00 0.00 C +ATOM 6 HA LYS A 1 -10.761 -0.181 -3.843 1.00 0.00 H +ATOM 7 CB LYS A 1 -10.789 1.505 -2.355 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -11.441 2.042 -2.998 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -11.121 1.684 -1.355 1.00 0.00 H +ATOM 10 CG LYS A 1 -9.278 1.983 -2.512 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.687 1.261 -2.049 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -9.003 1.968 -3.570 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.792 3.332 -1.931 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.478 4.100 -2.329 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -8.738 3.328 -0.808 1.00 0.00 H +ATOM 16 CE LYS A 1 -7.345 3.560 -2.334 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -6.856 2.573 -2.263 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -7.252 3.790 -3.421 1.00 0.00 H +ATOM 19 NZ LYS A 1 -6.576 4.597 -1.573 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -6.408 4.426 -0.632 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -5.578 4.471 -1.868 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -6.833 5.584 -1.702 1.00 0.00 H +ATOM 23 C LYS A 1 -10.075 -1.019 -2.119 1.00 0.00 C +ATOM 24 O LYS A 1 -10.173 -1.064 -0.913 1.00 0.00 O +ATOM 25 N LYS A 2 -9.230 -1.766 -2.845 1.00 0.00 N +ATOM 26 H LYS A 2 -9.215 -1.574 -3.832 1.00 0.00 H +ATOM 27 CA LYS A 2 -7.950 -2.236 -2.239 1.00 0.00 C +ATOM 28 HA LYS A 2 -8.188 -2.796 -1.328 1.00 0.00 H +ATOM 29 CB LYS A 2 -7.209 -3.212 -3.148 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -7.775 -4.177 -3.172 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -7.084 -2.938 -4.188 1.00 0.00 H +ATOM 32 CG LYS A 2 -5.838 -3.523 -2.585 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -5.186 -2.685 -2.933 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -5.778 -3.515 -1.485 1.00 0.00 H +ATOM 35 CD LYS A 2 -5.187 -4.749 -3.234 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -5.548 -5.629 -2.723 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.497 -4.770 -4.316 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.676 -4.689 -3.179 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.315 -5.681 -3.512 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.276 -4.020 -3.916 1.00 0.00 H +ATOM 41 NZ LYS A 2 -3.236 -4.262 -1.795 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -3.643 -4.823 -1.036 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -2.248 -4.351 -1.615 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -3.442 -3.289 -1.597 1.00 0.00 H +ATOM 45 C LYS A 2 -7.027 -1.080 -1.916 1.00 0.00 C +ATOM 46 O LYS A 2 -6.953 -0.256 -2.784 1.00 0.00 O +ATOM 47 N LYS A 3 -6.381 -1.071 -0.783 1.00 0.00 N +ATOM 48 H LYS A 3 -6.625 -1.719 -0.095 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.273 -0.205 -0.520 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.728 0.818 -0.517 1.00 0.00 H +ATOM 51 CB LYS A 3 -4.831 -0.296 0.967 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.699 -0.525 1.595 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -3.995 -0.998 1.122 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.345 1.084 1.347 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.515 1.323 0.673 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -5.204 1.806 1.195 1.00 0.00 H +ATOM 57 CD LYS A 3 -3.836 1.190 2.802 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.680 1.253 3.446 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -3.354 0.255 3.076 1.00 0.00 H +ATOM 60 CE LYS A 3 -2.990 2.495 3.185 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -2.727 2.386 4.202 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.059 2.412 2.613 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.774 3.716 2.983 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -4.236 4.023 3.805 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -3.223 4.488 2.631 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -4.434 3.531 2.161 1.00 0.00 H +ATOM 67 C LYS A 3 -4.255 -0.461 -1.564 1.00 0.00 C +ATOM 68 O LYS A 3 -3.502 -1.399 -1.418 1.00 0.00 O +ATOM 69 N LYS A 4 -4.132 0.393 -2.592 1.00 0.00 N +ATOM 70 H LYS A 4 -5.000 0.804 -2.919 1.00 0.00 H +ATOM 71 CA LYS A 4 -2.950 1.218 -2.859 1.00 0.00 C +ATOM 72 HA LYS A 4 -2.142 0.902 -2.229 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.437 1.173 -4.269 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.255 0.092 -4.467 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.279 1.365 -4.876 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.184 1.936 -4.720 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.444 2.168 -5.765 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.151 2.872 -4.129 1.00 0.00 H +ATOM 79 CD LYS A 4 0.142 1.095 -4.846 1.00 0.00 C +ATOM 80 HD2 LYS A 4 0.223 0.326 -4.105 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.130 0.654 -5.821 1.00 0.00 H +ATOM 82 CE LYS A 4 1.430 1.919 -4.764 1.00 0.00 C +ATOM 83 HE2 LYS A 4 2.267 1.326 -5.124 1.00 0.00 H +ATOM 84 HE3 LYS A 4 1.340 2.801 -5.353 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.642 2.415 -3.414 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 1.586 1.588 -2.895 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.563 2.803 -3.189 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 0.942 3.035 -2.994 1.00 0.00 H +ATOM 89 C LYS A 4 -3.296 2.629 -2.404 1.00 0.00 C +ATOM 90 O LYS A 4 -4.466 2.988 -2.451 1.00 0.00 O +ATOM 91 N LYS A 5 -2.304 3.364 -1.850 1.00 0.00 N +ATOM 92 H LYS A 5 -1.402 2.902 -1.892 1.00 0.00 H +ATOM 93 CA LYS A 5 -2.344 4.677 -1.107 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.453 4.884 -0.567 1.00 0.00 H +ATOM 95 CB LYS A 5 -2.450 5.918 -2.065 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -2.861 5.542 -3.067 1.00 0.00 H +ATOM 97 HB3 LYS A 5 -3.147 6.634 -1.649 1.00 0.00 H +ATOM 98 CG LYS A 5 -1.003 6.483 -2.332 1.00 0.00 C +ATOM 99 HG2 LYS A 5 -0.308 5.635 -2.304 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -0.965 6.968 -3.335 1.00 0.00 H +ATOM 101 CD LYS A 5 -0.555 7.444 -1.278 1.00 0.00 C +ATOM 102 HD2 LYS A 5 -0.739 8.450 -1.702 1.00 0.00 H +ATOM 103 HD3 LYS A 5 -1.027 7.321 -0.327 1.00 0.00 H +ATOM 104 CE LYS A 5 0.914 7.369 -1.043 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.360 7.378 -2.021 1.00 0.00 H +ATOM 106 HE3 LYS A 5 1.363 8.249 -0.514 1.00 0.00 H +ATOM 107 NZ LYS A 5 1.208 6.189 -0.248 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 0.666 6.096 0.633 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 0.854 5.328 -0.716 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.174 5.973 -0.119 1.00 0.00 H +ATOM 111 C LYS A 5 -3.382 4.701 0.120 1.00 0.00 C +ATOM 112 O LYS A 5 -4.480 4.097 0.095 1.00 0.00 O +ATOM 113 OXT LYS A 5 -2.912 5.249 1.131 1.00 0.00 O TER 114 LYS A 5 -ATOM 115 N MET B 1 3.298 -4.616 -1.061 1.00 0.00 N -ATOM 116 H MET B 1 2.722 -3.981 -0.503 1.00 0.00 H -ATOM 117 H2 MET B 1 3.374 -4.208 -1.994 1.00 0.00 H -ATOM 118 H3 MET B 1 4.214 -4.652 -0.670 1.00 0.00 H -ATOM 119 CA MET B 1 2.682 -5.955 -1.204 1.00 0.00 C -ATOM 120 HA MET B 1 3.460 -6.581 -1.695 1.00 0.00 H -ATOM 121 CB MET B 1 2.513 -6.604 0.216 1.00 0.00 C -ATOM 122 HB2 MET B 1 2.160 -7.619 0.108 1.00 0.00 H -ATOM 123 HB3 MET B 1 3.486 -6.800 0.605 1.00 0.00 H -ATOM 124 CG MET B 1 1.600 -5.970 1.257 1.00 0.00 C -ATOM 125 HG2 MET B 1 2.031 -6.307 2.166 1.00 0.00 H -ATOM 126 HG3 MET B 1 1.636 -4.906 1.242 1.00 0.00 H -ATOM 127 SD MET B 1 -0.146 -6.467 1.155 1.00 0.00 S -ATOM 128 CE MET B 1 -0.577 -6.493 2.855 1.00 0.00 C -ATOM 129 HE1 MET B 1 -0.889 -5.563 3.279 1.00 0.00 H -ATOM 130 HE2 MET B 1 -1.343 -7.201 2.923 1.00 0.00 H -ATOM 131 HE3 MET B 1 0.296 -6.937 3.434 1.00 0.00 H -ATOM 132 C MET B 1 1.452 -5.850 -2.107 1.00 0.00 C -ATOM 133 O MET B 1 1.387 -5.093 -3.036 1.00 0.00 O -ATOM 134 N MET B 2 0.351 -6.543 -1.822 1.00 0.00 N -ATOM 135 H MET B 2 0.176 -7.116 -0.992 1.00 0.00 H -ATOM 136 CA MET B 2 -0.880 -6.206 -2.605 1.00 0.00 C -ATOM 137 HA MET B 2 -0.668 -6.538 -3.584 1.00 0.00 H -ATOM 138 CB MET B 2 -2.043 -7.157 -2.073 1.00 0.00 C -ATOM 139 HB2 MET B 2 -1.731 -8.133 -2.422 1.00 0.00 H -ATOM 140 HB3 MET B 2 -2.107 -7.162 -1.010 1.00 0.00 H -ATOM 141 CG MET B 2 -3.476 -6.809 -2.557 1.00 0.00 C -ATOM 142 HG2 MET B 2 -3.406 -6.478 -3.550 1.00 0.00 H -ATOM 143 HG3 MET B 2 -4.096 -7.716 -2.661 1.00 0.00 H -ATOM 144 SD MET B 2 -4.279 -5.564 -1.583 1.00 0.00 S -ATOM 145 CE MET B 2 -5.778 -5.670 -2.555 1.00 0.00 C -ATOM 146 HE1 MET B 2 -6.044 -6.723 -2.440 1.00 0.00 H -ATOM 147 HE2 MET B 2 -6.536 -5.071 -2.239 1.00 0.00 H -ATOM 148 HE3 MET B 2 -5.570 -5.450 -3.665 1.00 0.00 H -ATOM 149 C MET B 2 -1.326 -4.770 -2.639 1.00 0.00 C -ATOM 150 O MET B 2 -1.754 -4.240 -3.680 1.00 0.00 O -ATOM 151 N MET B 3 -1.112 -4.090 -1.548 1.00 0.00 N -ATOM 152 H MET B 3 -1.000 -4.713 -0.793 1.00 0.00 H -ATOM 153 CA MET B 3 -1.282 -2.701 -1.206 1.00 0.00 C -ATOM 154 HA MET B 3 -1.633 -2.145 -2.032 1.00 0.00 H -ATOM 155 CB MET B 3 -2.317 -2.598 -0.054 1.00 0.00 C -ATOM 156 HB2 MET B 3 -2.746 -1.593 0.106 1.00 0.00 H -ATOM 157 HB3 MET B 3 -3.194 -3.221 -0.297 1.00 0.00 H -ATOM 158 CG MET B 3 -1.773 -2.979 1.311 1.00 0.00 C -ATOM 159 HG2 MET B 3 -1.149 -3.816 1.109 1.00 0.00 H -ATOM 160 HG3 MET B 3 -1.162 -2.154 1.620 1.00 0.00 H -ATOM 161 SD MET B 3 -3.040 -3.341 2.574 1.00 0.00 S -ATOM 162 CE MET B 3 -2.340 -2.248 3.897 1.00 0.00 C -ATOM 163 HE1 MET B 3 -2.057 -1.309 3.481 1.00 0.00 H -ATOM 164 HE2 MET B 3 -3.070 -2.011 4.670 1.00 0.00 H -ATOM 165 HE3 MET B 3 -1.436 -2.704 4.330 1.00 0.00 H -ATOM 166 C MET B 3 0.216 -2.232 -0.854 1.00 0.00 C -ATOM 167 O MET B 3 0.998 -3.046 -0.386 1.00 0.00 O -ATOM 168 N MET B 4 0.599 -1.002 -0.928 1.00 0.00 N -ATOM 169 H MET B 4 1.598 -0.808 -0.790 1.00 0.00 H -ATOM 170 CA MET B 4 -0.244 0.076 -1.419 1.00 0.00 C -ATOM 171 HA MET B 4 0.534 0.823 -1.435 1.00 0.00 H -ATOM 172 CB MET B 4 -0.549 0.144 -2.889 1.00 0.00 C -ATOM 173 HB2 MET B 4 -1.456 -0.360 -3.143 1.00 0.00 H -ATOM 174 HB3 MET B 4 -0.608 1.210 -3.056 1.00 0.00 H -ATOM 175 CG MET B 4 0.559 -0.216 -3.852 1.00 0.00 C -ATOM 176 HG2 MET B 4 0.683 0.467 -4.710 1.00 0.00 H -ATOM 177 HG3 MET B 4 1.489 -0.180 -3.392 1.00 0.00 H -ATOM 178 SD MET B 4 0.731 -1.988 -4.456 1.00 0.00 S -ATOM 179 CE MET B 4 2.184 -1.720 -5.432 1.00 0.00 C -ATOM 180 HE1 MET B 4 3.012 -1.180 -4.865 1.00 0.00 H -ATOM 181 HE2 MET B 4 2.688 -2.594 -5.848 1.00 0.00 H -ATOM 182 HE3 MET B 4 2.015 -1.130 -6.350 1.00 0.00 H -ATOM 183 C MET B 4 -1.434 0.559 -0.574 1.00 0.00 C -ATOM 184 O MET B 4 -2.339 1.093 -1.169 1.00 0.00 O -ATOM 185 N MET B 5 -1.357 0.385 0.780 1.00 0.00 N -ATOM 186 H MET B 5 -0.685 -0.245 1.239 1.00 0.00 H -ATOM 187 CA MET B 5 -2.053 1.387 1.701 1.00 0.00 C -ATOM 188 HA MET B 5 -1.947 2.440 1.284 1.00 0.00 H -ATOM 189 CB MET B 5 -3.580 1.088 1.787 1.00 0.00 C -ATOM 190 HB2 MET B 5 -3.992 1.044 0.821 1.00 0.00 H -ATOM 191 HB3 MET B 5 -3.704 0.145 2.272 1.00 0.00 H -ATOM 192 CG MET B 5 -4.365 2.161 2.589 1.00 0.00 C -ATOM 193 HG2 MET B 5 -4.215 1.958 3.572 1.00 0.00 H -ATOM 194 HG3 MET B 5 -3.971 3.164 2.258 1.00 0.00 H -ATOM 195 SD MET B 5 -6.092 1.977 2.429 1.00 0.00 S -ATOM 196 CE MET B 5 -6.663 2.994 3.872 1.00 0.00 C -ATOM 197 HE1 MET B 5 -6.434 4.004 3.800 1.00 0.00 H -ATOM 198 HE2 MET B 5 -7.704 2.919 4.008 1.00 0.00 H -ATOM 199 HE3 MET B 5 -6.277 2.572 4.768 1.00 0.00 H -ATOM 200 C MET B 5 -1.507 1.343 3.100 1.00 0.00 C -ATOM 201 O MET B 5 -0.573 0.497 3.395 1.00 0.00 O -ATOM 202 OXT MET B 5 -1.835 2.266 3.860 1.00 0.00 O +ATOM 115 N MET B 1 2.266 -5.904 4.392 1.00 0.00 N +ATOM 116 H MET B 1 2.858 -5.821 5.235 1.00 0.00 H +ATOM 117 H2 MET B 1 2.155 -4.962 3.960 1.00 0.00 H +ATOM 118 H3 MET B 1 2.736 -6.477 3.707 1.00 0.00 H +ATOM 119 CA MET B 1 0.906 -6.483 4.732 1.00 0.00 C +ATOM 120 HA MET B 1 1.041 -7.455 5.198 1.00 0.00 H +ATOM 121 CB MET B 1 0.166 -5.563 5.646 1.00 0.00 C +ATOM 122 HB2 MET B 1 -0.126 -4.698 5.066 1.00 0.00 H +ATOM 123 HB3 MET B 1 -0.793 -6.031 5.902 1.00 0.00 H +ATOM 124 CG MET B 1 0.868 -5.169 7.017 1.00 0.00 C +ATOM 125 HG2 MET B 1 1.010 -6.081 7.631 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.897 -4.814 6.783 1.00 0.00 H +ATOM 127 SD MET B 1 0.147 -3.809 7.960 1.00 0.00 S +ATOM 128 CE MET B 1 0.798 -2.461 6.979 1.00 0.00 C +ATOM 129 HE1 MET B 1 0.288 -2.603 6.061 1.00 0.00 H +ATOM 130 HE2 MET B 1 0.499 -1.539 7.504 1.00 0.00 H +ATOM 131 HE3 MET B 1 1.847 -2.537 6.760 1.00 0.00 H +ATOM 132 C MET B 1 0.202 -6.666 3.358 1.00 0.00 C +ATOM 133 O MET B 1 0.777 -6.482 2.276 1.00 0.00 O +ATOM 134 N MET B 2 -1.108 -6.897 3.330 1.00 0.00 N +ATOM 135 H MET B 2 -1.578 -7.272 4.157 1.00 0.00 H +ATOM 136 CA MET B 2 -1.935 -6.568 2.126 1.00 0.00 C +ATOM 137 HA MET B 2 -1.575 -7.195 1.287 1.00 0.00 H +ATOM 138 CB MET B 2 -3.406 -7.021 2.406 1.00 0.00 C +ATOM 139 HB2 MET B 2 -3.532 -8.082 2.356 1.00 0.00 H +ATOM 140 HB3 MET B 2 -3.685 -6.658 3.406 1.00 0.00 H +ATOM 141 CG MET B 2 -4.448 -6.347 1.477 1.00 0.00 C +ATOM 142 HG2 MET B 2 -5.446 -6.527 1.904 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.187 -5.269 1.413 1.00 0.00 H +ATOM 144 SD MET B 2 -4.677 -6.929 -0.275 1.00 0.00 S +ATOM 145 CE MET B 2 -3.050 -7.535 -0.746 1.00 0.00 C +ATOM 146 HE1 MET B 2 -2.790 -8.462 -0.172 1.00 0.00 H +ATOM 147 HE2 MET B 2 -3.050 -7.914 -1.734 1.00 0.00 H +ATOM 148 HE3 MET B 2 -2.242 -6.751 -0.774 1.00 0.00 H +ATOM 149 C MET B 2 -1.812 -5.058 1.801 1.00 0.00 C +ATOM 150 O MET B 2 -1.934 -4.707 0.623 1.00 0.00 O +ATOM 151 N MET B 3 -1.676 -4.236 2.796 1.00 0.00 N +ATOM 152 H MET B 3 -1.645 -4.697 3.729 1.00 0.00 H +ATOM 153 CA MET B 3 -1.170 -2.867 2.689 1.00 0.00 C +ATOM 154 HA MET B 3 -1.586 -2.502 1.753 1.00 0.00 H +ATOM 155 CB MET B 3 -1.730 -2.017 3.909 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.828 -1.869 3.715 1.00 0.00 H +ATOM 157 HB3 MET B 3 -1.532 -2.623 4.795 1.00 0.00 H +ATOM 158 CG MET B 3 -1.040 -0.688 4.089 1.00 0.00 C +ATOM 159 HG2 MET B 3 0.010 -0.904 4.224 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.306 -0.055 3.189 1.00 0.00 H +ATOM 161 SD MET B 3 -1.591 -0.029 5.704 1.00 0.00 S +ATOM 162 CE MET B 3 -0.594 1.369 6.200 1.00 0.00 C +ATOM 163 HE1 MET B 3 0.464 1.094 6.456 1.00 0.00 H +ATOM 164 HE2 MET B 3 -0.626 2.137 5.445 1.00 0.00 H +ATOM 165 HE3 MET B 3 -1.038 1.844 7.146 1.00 0.00 H +ATOM 166 C MET B 3 0.362 -2.973 2.483 1.00 0.00 C +ATOM 167 O MET B 3 1.056 -3.547 3.365 1.00 0.00 O +ATOM 168 N MET B 4 0.956 -2.431 1.387 1.00 0.00 N +ATOM 169 H MET B 4 1.926 -2.684 1.235 1.00 0.00 H +ATOM 170 CA MET B 4 0.442 -1.507 0.278 1.00 0.00 C +ATOM 171 HA MET B 4 1.283 -1.044 -0.190 1.00 0.00 H +ATOM 172 CB MET B 4 -0.248 -2.363 -0.834 1.00 0.00 C +ATOM 173 HB2 MET B 4 0.265 -3.274 -1.017 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.233 -2.520 -0.535 1.00 0.00 H +ATOM 175 CG MET B 4 -0.332 -1.508 -2.084 1.00 0.00 C +ATOM 176 HG2 MET B 4 -0.692 -0.552 -1.783 1.00 0.00 H +ATOM 177 HG3 MET B 4 0.716 -1.401 -2.413 1.00 0.00 H +ATOM 178 SD MET B 4 -1.367 -2.153 -3.433 1.00 0.00 S +ATOM 179 CE MET B 4 -0.101 -2.625 -4.528 1.00 0.00 C +ATOM 180 HE1 MET B 4 0.578 -3.374 -3.997 1.00 0.00 H +ATOM 181 HE2 MET B 4 -0.554 -3.153 -5.439 1.00 0.00 H +ATOM 182 HE3 MET B 4 0.542 -1.798 -4.815 1.00 0.00 H +ATOM 183 C MET B 4 -0.286 -0.318 0.828 1.00 0.00 C +ATOM 184 O MET B 4 -1.480 -0.314 0.766 1.00 0.00 O +ATOM 185 N MET B 5 0.413 0.777 1.146 1.00 0.00 N +ATOM 186 H MET B 5 1.362 0.594 1.451 1.00 0.00 H +ATOM 187 CA MET B 5 0.115 2.235 0.955 1.00 0.00 C +ATOM 188 HA MET B 5 -0.955 2.474 1.068 1.00 0.00 H +ATOM 189 CB MET B 5 0.918 3.126 1.910 1.00 0.00 C +ATOM 190 HB2 MET B 5 1.983 2.949 1.766 1.00 0.00 H +ATOM 191 HB3 MET B 5 0.706 4.126 1.620 1.00 0.00 H +ATOM 192 CG MET B 5 0.474 2.947 3.380 1.00 0.00 C +ATOM 193 HG2 MET B 5 -0.160 2.087 3.478 1.00 0.00 H +ATOM 194 HG3 MET B 5 1.411 2.857 3.991 1.00 0.00 H +ATOM 195 SD MET B 5 -0.360 4.411 3.969 1.00 0.00 S +ATOM 196 CE MET B 5 1.195 5.311 4.398 1.00 0.00 C +ATOM 197 HE1 MET B 5 1.771 5.350 3.416 1.00 0.00 H +ATOM 198 HE2 MET B 5 0.857 6.328 4.659 1.00 0.00 H +ATOM 199 HE3 MET B 5 1.741 4.721 5.170 1.00 0.00 H +ATOM 200 C MET B 5 0.369 2.522 -0.540 1.00 0.00 C +ATOM 201 O MET B 5 0.057 1.634 -1.339 1.00 0.00 O +ATOM 202 OXT MET B 5 0.644 3.702 -0.925 1.00 0.00 O TER 203 MET B 5 -ATOM 204 N PHE C 1 -0.635 0.853 6.004 1.00 0.00 N -ATOM 205 H PHE C 1 -0.617 1.859 6.174 1.00 0.00 H -ATOM 206 H2 PHE C 1 -1.270 0.519 6.759 1.00 0.00 H -ATOM 207 H3 PHE C 1 -1.064 0.710 5.061 1.00 0.00 H -ATOM 208 CA PHE C 1 0.715 0.274 6.052 1.00 0.00 C -ATOM 209 HA PHE C 1 1.121 0.531 5.078 1.00 0.00 H -ATOM 210 CB PHE C 1 1.542 0.946 7.129 1.00 0.00 C -ATOM 211 HB2 PHE C 1 0.817 1.226 7.885 1.00 0.00 H -ATOM 212 HB3 PHE C 1 2.277 0.230 7.503 1.00 0.00 H -ATOM 213 CG PHE C 1 2.318 2.198 6.604 1.00 0.00 C -ATOM 214 CD1 PHE C 1 1.720 3.372 6.156 1.00 0.00 C -ATOM 215 HD1 PHE C 1 0.631 3.509 6.237 1.00 0.00 H -ATOM 216 CE1 PHE C 1 2.535 4.457 5.853 1.00 0.00 C -ATOM 217 HE1 PHE C 1 2.125 5.456 5.674 1.00 0.00 H -ATOM 218 CZ PHE C 1 3.960 4.361 5.790 1.00 0.00 C -ATOM 219 HZ PHE C 1 4.542 5.240 5.655 1.00 0.00 H -ATOM 220 CE2 PHE C 1 4.543 3.149 6.142 1.00 0.00 C -ATOM 221 HE2 PHE C 1 5.663 3.131 6.242 1.00 0.00 H -ATOM 222 CD2 PHE C 1 3.728 2.066 6.583 1.00 0.00 C -ATOM 223 HD2 PHE C 1 4.148 1.191 7.018 1.00 0.00 H -ATOM 224 C PHE C 1 0.676 -1.214 6.174 1.00 0.00 C -ATOM 225 O PHE C 1 -0.141 -1.749 6.834 1.00 0.00 O -ATOM 226 N PHE C 2 1.674 -1.875 5.562 1.00 0.00 N -ATOM 227 H PHE C 2 1.768 -2.835 5.820 1.00 0.00 H -ATOM 228 CA PHE C 2 2.590 -1.469 4.503 1.00 0.00 C -ATOM 229 HA PHE C 2 2.746 -0.396 4.613 1.00 0.00 H -ATOM 230 CB PHE C 2 3.959 -2.098 4.493 1.00 0.00 C -ATOM 231 HB2 PHE C 2 4.384 -1.934 3.555 1.00 0.00 H -ATOM 232 HB3 PHE C 2 4.591 -1.583 5.234 1.00 0.00 H -ATOM 233 CG PHE C 2 3.996 -3.594 4.886 1.00 0.00 C -ATOM 234 CD1 PHE C 2 3.795 -4.680 3.945 1.00 0.00 C -ATOM 235 HD1 PHE C 2 3.579 -4.449 2.875 1.00 0.00 H -ATOM 236 CE1 PHE C 2 3.885 -6.063 4.327 1.00 0.00 C -ATOM 237 HE1 PHE C 2 3.676 -6.922 3.719 1.00 0.00 H -ATOM 238 CZ PHE C 2 4.324 -6.375 5.628 1.00 0.00 C -ATOM 239 HZ PHE C 2 4.533 -7.420 6.002 1.00 0.00 H -ATOM 240 CE2 PHE C 2 4.498 -5.368 6.542 1.00 0.00 C -ATOM 241 HE2 PHE C 2 4.927 -5.561 7.533 1.00 0.00 H -ATOM 242 CD2 PHE C 2 4.278 -4.025 6.201 1.00 0.00 C -ATOM 243 HD2 PHE C 2 4.376 -3.354 6.989 1.00 0.00 H -ATOM 244 C PHE C 2 1.887 -1.505 3.142 1.00 0.00 C -ATOM 245 O PHE C 2 1.030 -2.337 3.019 1.00 0.00 O -ATOM 246 N PHE C 3 2.085 -0.561 2.209 1.00 0.00 N -ATOM 247 H PHE C 3 1.430 -0.610 1.485 1.00 0.00 H -ATOM 248 CA PHE C 3 3.256 0.088 1.682 1.00 0.00 C -ATOM 249 HA PHE C 3 2.825 0.831 1.001 1.00 0.00 H -ATOM 250 CB PHE C 3 3.996 0.911 2.776 1.00 0.00 C -ATOM 251 HB2 PHE C 3 3.276 1.447 3.380 1.00 0.00 H -ATOM 252 HB3 PHE C 3 4.428 0.191 3.473 1.00 0.00 H -ATOM 253 CG PHE C 3 5.149 1.800 2.267 1.00 0.00 C -ATOM 254 CD1 PHE C 3 4.989 2.517 1.069 1.00 0.00 C -ATOM 255 HD1 PHE C 3 4.003 2.429 0.586 1.00 0.00 H -ATOM 256 CE1 PHE C 3 6.089 3.144 0.368 1.00 0.00 C -ATOM 257 HE1 PHE C 3 5.955 3.654 -0.577 1.00 0.00 H -ATOM 258 CZ PHE C 3 7.360 3.131 0.925 1.00 0.00 C -ATOM 259 HZ PHE C 3 8.210 3.705 0.529 1.00 0.00 H -ATOM 260 CE2 PHE C 3 7.458 2.376 2.129 1.00 0.00 C -ATOM 261 HE2 PHE C 3 8.445 2.302 2.543 1.00 0.00 H -ATOM 262 CD2 PHE C 3 6.381 1.841 2.871 1.00 0.00 C -ATOM 263 HD2 PHE C 3 6.519 1.218 3.724 1.00 0.00 H -ATOM 264 C PHE C 3 4.061 -0.928 0.824 1.00 0.00 C -ATOM 265 O PHE C 3 3.672 -2.113 0.613 1.00 0.00 O -ATOM 266 N PHE C 4 5.070 -0.442 0.092 1.00 0.00 N -ATOM 267 H PHE C 4 5.356 0.490 0.335 1.00 0.00 H -ATOM 268 CA PHE C 4 5.558 -0.975 -1.141 1.00 0.00 C -ATOM 269 HA PHE C 4 6.167 -0.271 -1.678 1.00 0.00 H -ATOM 270 CB PHE C 4 6.388 -2.306 -0.877 1.00 0.00 C -ATOM 271 HB2 PHE C 4 5.752 -3.126 -0.564 1.00 0.00 H -ATOM 272 HB3 PHE C 4 6.811 -2.648 -1.766 1.00 0.00 H -ATOM 273 CG PHE C 4 7.407 -2.082 0.206 1.00 0.00 C -ATOM 274 CD1 PHE C 4 8.708 -1.776 -0.100 1.00 0.00 C -ATOM 275 HD1 PHE C 4 8.988 -1.824 -1.176 1.00 0.00 H -ATOM 276 CE1 PHE C 4 9.601 -1.491 0.904 1.00 0.00 C -ATOM 277 HE1 PHE C 4 10.565 -1.403 0.632 1.00 0.00 H -ATOM 278 CZ PHE C 4 9.242 -1.461 2.293 1.00 0.00 C -ATOM 279 HZ PHE C 4 9.979 -1.326 3.021 1.00 0.00 H -ATOM 280 CE2 PHE C 4 7.926 -1.852 2.664 1.00 0.00 C -ATOM 281 HE2 PHE C 4 7.748 -1.959 3.745 1.00 0.00 H -ATOM 282 CD2 PHE C 4 7.029 -2.153 1.556 1.00 0.00 C -ATOM 283 HD2 PHE C 4 6.092 -2.601 1.860 1.00 0.00 H -ATOM 284 C PHE C 4 4.429 -1.132 -2.209 1.00 0.00 C -ATOM 285 O PHE C 4 3.938 -2.265 -2.412 1.00 0.00 O -ATOM 286 N PHE C 5 3.819 0.009 -2.614 1.00 0.00 N -ATOM 287 H PHE C 5 3.138 -0.119 -3.341 1.00 0.00 H -ATOM 288 CA PHE C 5 4.332 1.452 -2.534 1.00 0.00 C -ATOM 289 HA PHE C 5 4.924 1.466 -1.552 1.00 0.00 H -ATOM 290 CB PHE C 5 5.242 1.843 -3.696 1.00 0.00 C -ATOM 291 HB2 PHE C 5 4.739 1.647 -4.654 1.00 0.00 H -ATOM 292 HB3 PHE C 5 5.417 2.879 -3.777 1.00 0.00 H -ATOM 293 CG PHE C 5 6.575 1.113 -3.864 1.00 0.00 C -ATOM 294 CD1 PHE C 5 7.690 1.595 -3.115 1.00 0.00 C -ATOM 295 HD1 PHE C 5 7.545 2.556 -2.604 1.00 0.00 H -ATOM 296 CE1 PHE C 5 8.934 0.994 -3.251 1.00 0.00 C -ATOM 297 HE1 PHE C 5 9.738 1.470 -2.774 1.00 0.00 H -ATOM 298 CZ PHE C 5 9.066 -0.216 -3.954 1.00 0.00 C -ATOM 299 HZ PHE C 5 10.001 -0.720 -4.048 1.00 0.00 H -ATOM 300 CE2 PHE C 5 7.930 -0.733 -4.640 1.00 0.00 C -ATOM 301 HE2 PHE C 5 8.032 -1.502 -5.344 1.00 0.00 H -ATOM 302 CD2 PHE C 5 6.683 -0.099 -4.651 1.00 0.00 C -ATOM 303 HD2 PHE C 5 5.855 -0.546 -5.180 1.00 0.00 H -ATOM 304 C PHE C 5 3.265 2.533 -2.249 1.00 0.00 C -ATOM 305 O PHE C 5 2.074 2.197 -2.470 1.00 0.00 O -ATOM 306 OXT PHE C 5 3.704 3.638 -1.772 1.00 0.00 O +ATOM 204 N PHE C 1 8.675 0.325 -0.925 1.00 0.00 N +ATOM 205 H PHE C 1 8.986 1.054 -1.574 1.00 0.00 H +ATOM 206 H2 PHE C 1 9.527 0.016 -0.434 1.00 0.00 H +ATOM 207 H3 PHE C 1 7.946 0.780 -0.350 1.00 0.00 H +ATOM 208 CA PHE C 1 8.078 -0.733 -1.777 1.00 0.00 C +ATOM 209 HA PHE C 1 8.869 -1.176 -2.507 1.00 0.00 H +ATOM 210 CB PHE C 1 7.567 -1.896 -0.884 1.00 0.00 C +ATOM 211 HB2 PHE C 1 6.655 -1.477 -0.581 1.00 0.00 H +ATOM 212 HB3 PHE C 1 7.390 -2.681 -1.550 1.00 0.00 H +ATOM 213 CG PHE C 1 8.421 -2.280 0.372 1.00 0.00 C +ATOM 214 CD1 PHE C 1 7.951 -1.853 1.642 1.00 0.00 C +ATOM 215 HD1 PHE C 1 7.145 -1.209 1.787 1.00 0.00 H +ATOM 216 CE1 PHE C 1 8.725 -2.203 2.762 1.00 0.00 C +ATOM 217 HE1 PHE C 1 8.452 -1.901 3.769 1.00 0.00 H +ATOM 218 CZ PHE C 1 9.909 -2.938 2.723 1.00 0.00 C +ATOM 219 HZ PHE C 1 10.458 -3.253 3.599 1.00 0.00 H +ATOM 220 CE2 PHE C 1 10.273 -3.521 1.508 1.00 0.00 C +ATOM 221 HE2 PHE C 1 11.135 -4.148 1.335 1.00 0.00 H +ATOM 222 CD2 PHE C 1 9.580 -3.113 0.305 1.00 0.00 C +ATOM 223 HD2 PHE C 1 9.983 -3.572 -0.600 1.00 0.00 H +ATOM 224 C PHE C 1 6.945 -0.070 -2.579 1.00 0.00 C +ATOM 225 O PHE C 1 6.821 1.143 -2.720 1.00 0.00 O +ATOM 226 N PHE C 2 5.971 -0.830 -3.082 1.00 0.00 N +ATOM 227 H PHE C 2 6.033 -1.787 -2.876 1.00 0.00 H +ATOM 228 CA PHE C 2 4.571 -0.366 -3.520 1.00 0.00 C +ATOM 229 HA PHE C 2 4.716 0.316 -4.350 1.00 0.00 H +ATOM 230 CB PHE C 2 3.785 -1.531 -4.098 1.00 0.00 C +ATOM 231 HB2 PHE C 2 2.719 -1.344 -4.297 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.248 -1.717 -5.050 1.00 0.00 H +ATOM 233 CG PHE C 2 3.805 -2.823 -3.364 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.246 -2.908 -2.108 1.00 0.00 C +ATOM 235 HD1 PHE C 2 2.784 -2.059 -1.688 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.312 -4.070 -1.377 1.00 0.00 C +ATOM 237 HE1 PHE C 2 2.771 -4.147 -0.428 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.943 -5.253 -1.924 1.00 0.00 C +ATOM 239 HZ PHE C 2 3.961 -6.172 -1.308 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.505 -5.205 -3.171 1.00 0.00 C +ATOM 241 HE2 PHE C 2 5.056 -6.063 -3.584 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.466 -4.001 -3.886 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.885 -4.019 -4.934 1.00 0.00 H +ATOM 244 C PHE C 2 3.755 0.265 -2.367 1.00 0.00 C +ATOM 245 O PHE C 2 2.497 0.162 -2.316 1.00 0.00 O +ATOM 246 N PHE C 3 4.450 0.661 -1.305 1.00 0.00 N +ATOM 247 H PHE C 3 5.381 0.950 -1.543 1.00 0.00 H +ATOM 248 CA PHE C 3 4.158 0.963 0.075 1.00 0.00 C +ATOM 249 HA PHE C 3 3.201 1.575 0.104 1.00 0.00 H +ATOM 250 CB PHE C 3 4.049 -0.340 0.921 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.381 -0.988 0.341 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.975 -0.850 0.803 1.00 0.00 H +ATOM 253 CG PHE C 3 3.818 -0.342 2.395 1.00 0.00 C +ATOM 254 CD1 PHE C 3 3.858 -1.609 3.008 1.00 0.00 C +ATOM 255 HD1 PHE C 3 4.011 -2.505 2.423 1.00 0.00 H +ATOM 256 CE1 PHE C 3 3.702 -1.704 4.396 1.00 0.00 C +ATOM 257 HE1 PHE C 3 3.813 -2.615 4.963 1.00 0.00 H +ATOM 258 CZ PHE C 3 3.491 -0.509 5.118 1.00 0.00 C +ATOM 259 HZ PHE C 3 3.258 -0.563 6.153 1.00 0.00 H +ATOM 260 CE2 PHE C 3 3.437 0.742 4.524 1.00 0.00 C +ATOM 261 HE2 PHE C 3 3.270 1.593 5.090 1.00 0.00 H +ATOM 262 CD2 PHE C 3 3.731 0.841 3.172 1.00 0.00 C +ATOM 263 HD2 PHE C 3 3.777 1.803 2.688 1.00 0.00 H +ATOM 264 C PHE C 3 5.387 1.750 0.558 1.00 0.00 C +ATOM 265 O PHE C 3 6.435 1.105 0.508 1.00 0.00 O +ATOM 266 N PHE C 4 5.332 3.073 0.855 1.00 0.00 N +ATOM 267 H PHE C 4 4.443 3.559 0.749 1.00 0.00 H +ATOM 268 CA PHE C 4 6.523 3.913 0.631 1.00 0.00 C +ATOM 269 HA PHE C 4 6.131 4.947 0.572 1.00 0.00 H +ATOM 270 CB PHE C 4 7.496 3.990 1.850 1.00 0.00 C +ATOM 271 HB2 PHE C 4 8.498 4.224 1.453 1.00 0.00 H +ATOM 272 HB3 PHE C 4 7.209 4.856 2.465 1.00 0.00 H +ATOM 273 CG PHE C 4 7.554 2.740 2.759 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.631 1.834 2.669 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.289 2.001 1.839 1.00 0.00 H +ATOM 276 CE1 PHE C 4 8.744 0.777 3.569 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.579 0.096 3.539 1.00 0.00 H +ATOM 278 CZ PHE C 4 7.775 0.585 4.531 1.00 0.00 C +ATOM 279 HZ PHE C 4 7.889 -0.222 5.233 1.00 0.00 H +ATOM 280 CE2 PHE C 4 6.650 1.401 4.584 1.00 0.00 C +ATOM 281 HE2 PHE C 4 5.905 1.333 5.431 1.00 0.00 H +ATOM 282 CD2 PHE C 4 6.511 2.463 3.685 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.694 3.164 3.807 1.00 0.00 H +ATOM 284 C PHE C 4 7.190 3.640 -0.725 1.00 0.00 C +ATOM 285 O PHE C 4 8.216 2.942 -0.694 1.00 0.00 O +ATOM 286 N PHE C 5 6.536 4.059 -1.834 1.00 0.00 N +ATOM 287 H PHE C 5 6.942 3.691 -2.674 1.00 0.00 H +ATOM 288 CA PHE C 5 5.362 4.955 -2.000 1.00 0.00 C +ATOM 289 HA PHE C 5 5.584 5.826 -1.394 1.00 0.00 H +ATOM 290 CB PHE C 5 5.284 5.527 -3.500 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.600 6.342 -3.465 1.00 0.00 H +ATOM 292 HB3 PHE C 5 6.271 6.044 -3.604 1.00 0.00 H +ATOM 293 CG PHE C 5 4.894 4.661 -4.719 1.00 0.00 C +ATOM 294 CD1 PHE C 5 3.759 5.010 -5.496 1.00 0.00 C +ATOM 295 HD1 PHE C 5 3.213 5.861 -5.261 1.00 0.00 H +ATOM 296 CE1 PHE C 5 3.362 4.170 -6.622 1.00 0.00 C +ATOM 297 HE1 PHE C 5 2.502 4.429 -7.178 1.00 0.00 H +ATOM 298 CZ PHE C 5 4.066 2.958 -6.918 1.00 0.00 C +ATOM 299 HZ PHE C 5 3.790 2.373 -7.791 1.00 0.00 H +ATOM 300 CE2 PHE C 5 5.258 2.703 -6.167 1.00 0.00 C +ATOM 301 HE2 PHE C 5 5.752 1.718 -6.313 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.630 3.495 -5.068 1.00 0.00 C +ATOM 303 HD2 PHE C 5 6.556 3.166 -4.494 1.00 0.00 H +ATOM 304 C PHE C 5 4.040 4.394 -1.431 1.00 0.00 C +ATOM 305 O PHE C 5 3.543 4.924 -0.366 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.569 3.356 -2.007 1.00 0.00 O TER 307 PHE C 5 ENDMDL MODEL 4 -ATOM 1 N LYS A 1 -6.320 -4.069 1.573 1.00 0.00 N -ATOM 2 H LYS A 1 -5.963 -4.463 0.786 1.00 0.00 H -ATOM 3 H2 LYS A 1 -7.031 -4.712 1.994 1.00 0.00 H -ATOM 4 H3 LYS A 1 -5.536 -3.940 2.218 1.00 0.00 H -ATOM 5 CA LYS A 1 -7.059 -2.799 1.274 1.00 0.00 C -ATOM 6 HA LYS A 1 -7.851 -2.957 0.488 1.00 0.00 H -ATOM 7 CB LYS A 1 -7.746 -2.060 2.487 1.00 0.00 C -ATOM 8 HB2 LYS A 1 -8.143 -2.789 3.171 1.00 0.00 H -ATOM 9 HB3 LYS A 1 -6.984 -1.444 3.033 1.00 0.00 H -ATOM 10 CG LYS A 1 -8.906 -1.143 2.207 1.00 0.00 C -ATOM 11 HG2 LYS A 1 -8.684 -0.376 1.477 1.00 0.00 H -ATOM 12 HG3 LYS A 1 -9.707 -1.733 1.804 1.00 0.00 H -ATOM 13 CD LYS A 1 -9.485 -0.506 3.541 1.00 0.00 C -ATOM 14 HD2 LYS A 1 -10.015 -1.271 4.007 1.00 0.00 H -ATOM 15 HD3 LYS A 1 -8.728 -0.236 4.260 1.00 0.00 H -ATOM 16 CE LYS A 1 -10.381 0.674 3.209 1.00 0.00 C -ATOM 17 HE2 LYS A 1 -9.683 1.441 2.769 1.00 0.00 H -ATOM 18 HE3 LYS A 1 -11.094 0.391 2.487 1.00 0.00 H -ATOM 19 NZ LYS A 1 -11.037 1.238 4.403 1.00 0.00 N -ATOM 20 HZ1 LYS A 1 -11.657 0.536 4.850 1.00 0.00 H -ATOM 21 HZ2 LYS A 1 -10.345 1.312 5.134 1.00 0.00 H -ATOM 22 HZ3 LYS A 1 -11.526 2.092 4.247 1.00 0.00 H -ATOM 23 C LYS A 1 -6.151 -1.876 0.492 1.00 0.00 C -ATOM 24 O LYS A 1 -5.027 -1.633 0.923 1.00 0.00 O -ATOM 25 N LYS A 2 -6.469 -1.434 -0.775 1.00 0.00 N -ATOM 26 H LYS A 2 -7.451 -1.309 -0.965 1.00 0.00 H -ATOM 27 CA LYS A 2 -5.494 -0.812 -1.776 1.00 0.00 C -ATOM 28 HA LYS A 2 -4.540 -0.671 -1.240 1.00 0.00 H -ATOM 29 CB LYS A 2 -5.217 -1.905 -2.897 1.00 0.00 C -ATOM 30 HB2 LYS A 2 -4.837 -2.750 -2.312 1.00 0.00 H -ATOM 31 HB3 LYS A 2 -6.130 -2.125 -3.416 1.00 0.00 H -ATOM 32 CG LYS A 2 -4.076 -1.575 -3.856 1.00 0.00 C -ATOM 33 HG2 LYS A 2 -3.905 -0.562 -3.909 1.00 0.00 H -ATOM 34 HG3 LYS A 2 -3.171 -2.029 -3.385 1.00 0.00 H -ATOM 35 CD LYS A 2 -4.208 -1.975 -5.344 1.00 0.00 C -ATOM 36 HD2 LYS A 2 -4.579 -2.981 -5.465 1.00 0.00 H -ATOM 37 HD3 LYS A 2 -4.916 -1.323 -5.944 1.00 0.00 H -ATOM 38 CE LYS A 2 -2.893 -1.900 -6.128 1.00 0.00 C -ATOM 39 HE2 LYS A 2 -3.035 -1.748 -7.187 1.00 0.00 H -ATOM 40 HE3 LYS A 2 -2.323 -1.019 -5.853 1.00 0.00 H -ATOM 41 NZ LYS A 2 -2.086 -3.196 -5.917 1.00 0.00 N -ATOM 42 HZ1 LYS A 2 -2.685 -3.918 -5.562 1.00 0.00 H -ATOM 43 HZ2 LYS A 2 -1.591 -3.545 -6.729 1.00 0.00 H -ATOM 44 HZ3 LYS A 2 -1.367 -3.116 -5.163 1.00 0.00 H -ATOM 45 C LYS A 2 -5.840 0.576 -2.334 1.00 0.00 C -ATOM 46 O LYS A 2 -6.980 0.966 -2.500 1.00 0.00 O -ATOM 47 N LYS A 3 -4.814 1.361 -2.739 1.00 0.00 N -ATOM 48 H LYS A 3 -3.851 1.089 -2.570 1.00 0.00 H -ATOM 49 CA LYS A 3 -4.876 2.628 -3.550 1.00 0.00 C -ATOM 50 HA LYS A 3 -5.604 2.486 -4.326 1.00 0.00 H -ATOM 51 CB LYS A 3 -5.289 3.807 -2.657 1.00 0.00 C -ATOM 52 HB2 LYS A 3 -5.390 4.676 -3.346 1.00 0.00 H -ATOM 53 HB3 LYS A 3 -6.359 3.634 -2.301 1.00 0.00 H -ATOM 54 CG LYS A 3 -4.446 4.200 -1.463 1.00 0.00 C -ATOM 55 HG2 LYS A 3 -4.859 3.493 -0.678 1.00 0.00 H -ATOM 56 HG3 LYS A 3 -3.398 3.980 -1.686 1.00 0.00 H -ATOM 57 CD LYS A 3 -4.655 5.666 -1.022 1.00 0.00 C -ATOM 58 HD2 LYS A 3 -4.668 6.258 -1.977 1.00 0.00 H -ATOM 59 HD3 LYS A 3 -5.678 5.765 -0.445 1.00 0.00 H -ATOM 60 CE LYS A 3 -3.520 6.221 -0.114 1.00 0.00 C -ATOM 61 HE2 LYS A 3 -3.903 6.308 0.924 1.00 0.00 H -ATOM 62 HE3 LYS A 3 -2.889 5.391 0.043 1.00 0.00 H -ATOM 63 NZ LYS A 3 -2.891 7.509 -0.552 1.00 0.00 N -ATOM 64 HZ1 LYS A 3 -3.604 8.298 -0.486 1.00 0.00 H -ATOM 65 HZ2 LYS A 3 -2.107 7.774 -0.040 1.00 0.00 H -ATOM 66 HZ3 LYS A 3 -2.626 7.514 -1.564 1.00 0.00 H -ATOM 67 C LYS A 3 -3.489 2.773 -4.306 1.00 0.00 C -ATOM 68 O LYS A 3 -2.810 1.782 -4.473 1.00 0.00 O -ATOM 69 N LYS A 4 -2.951 3.977 -4.539 1.00 0.00 N -ATOM 70 H LYS A 4 -3.605 4.768 -4.613 1.00 0.00 H -ATOM 71 CA LYS A 4 -1.472 4.295 -4.413 1.00 0.00 C -ATOM 72 HA LYS A 4 -0.879 3.406 -4.452 1.00 0.00 H -ATOM 73 CB LYS A 4 -1.064 5.085 -5.683 1.00 0.00 C -ATOM 74 HB2 LYS A 4 -1.492 4.646 -6.565 1.00 0.00 H -ATOM 75 HB3 LYS A 4 -1.567 6.030 -5.729 1.00 0.00 H -ATOM 76 CG LYS A 4 0.403 5.058 -5.985 1.00 0.00 C -ATOM 77 HG2 LYS A 4 0.727 4.010 -6.001 1.00 0.00 H -ATOM 78 HG3 LYS A 4 0.424 5.448 -7.010 1.00 0.00 H -ATOM 79 CD LYS A 4 1.339 5.868 -5.113 1.00 0.00 C -ATOM 80 HD2 LYS A 4 2.024 6.486 -5.659 1.00 0.00 H -ATOM 81 HD3 LYS A 4 0.788 6.605 -4.533 1.00 0.00 H -ATOM 82 CE LYS A 4 2.290 4.954 -4.309 1.00 0.00 C -ATOM 83 HE2 LYS A 4 1.831 4.056 -3.917 1.00 0.00 H -ATOM 84 HE3 LYS A 4 3.088 4.606 -4.988 1.00 0.00 H -ATOM 85 NZ LYS A 4 2.897 5.691 -3.170 1.00 0.00 N -ATOM 86 HZ1 LYS A 4 2.116 6.185 -2.697 1.00 0.00 H -ATOM 87 HZ2 LYS A 4 3.196 5.056 -2.436 1.00 0.00 H -ATOM 88 HZ3 LYS A 4 3.616 6.396 -3.461 1.00 0.00 H -ATOM 89 C LYS A 4 -1.227 4.992 -3.125 1.00 0.00 C -ATOM 90 O LYS A 4 -1.918 5.971 -2.864 1.00 0.00 O -ATOM 91 N LYS A 5 -0.299 4.442 -2.317 1.00 0.00 N -ATOM 92 H LYS A 5 0.266 3.695 -2.636 1.00 0.00 H -ATOM 93 CA LYS A 5 -0.215 4.878 -0.940 1.00 0.00 C -ATOM 94 HA LYS A 5 -1.147 5.031 -0.411 1.00 0.00 H -ATOM 95 CB LYS A 5 0.574 3.937 -0.027 1.00 0.00 C -ATOM 96 HB2 LYS A 5 0.238 2.938 -0.214 1.00 0.00 H -ATOM 97 HB3 LYS A 5 1.595 3.843 -0.334 1.00 0.00 H -ATOM 98 CG LYS A 5 0.482 4.137 1.563 1.00 0.00 C -ATOM 99 HG2 LYS A 5 0.034 5.086 1.818 1.00 0.00 H -ATOM 100 HG3 LYS A 5 -0.148 3.342 2.059 1.00 0.00 H -ATOM 101 CD LYS A 5 1.870 4.210 2.237 1.00 0.00 C -ATOM 102 HD2 LYS A 5 1.803 4.167 3.295 1.00 0.00 H -ATOM 103 HD3 LYS A 5 2.471 3.355 1.969 1.00 0.00 H -ATOM 104 CE LYS A 5 2.644 5.521 1.882 1.00 0.00 C -ATOM 105 HE2 LYS A 5 1.897 6.318 1.934 1.00 0.00 H -ATOM 106 HE3 LYS A 5 3.330 5.738 2.658 1.00 0.00 H -ATOM 107 NZ LYS A 5 3.322 5.600 0.587 1.00 0.00 N -ATOM 108 HZ1 LYS A 5 2.774 6.156 -0.008 1.00 0.00 H -ATOM 109 HZ2 LYS A 5 4.275 5.887 0.811 1.00 0.00 H -ATOM 110 HZ3 LYS A 5 3.273 4.734 0.116 1.00 0.00 H -ATOM 111 C LYS A 5 0.282 6.317 -0.680 1.00 0.00 C -ATOM 112 O LYS A 5 1.404 6.534 -1.233 1.00 0.00 O -ATOM 113 OXT LYS A 5 -0.344 7.088 0.083 1.00 0.00 O +ATOM 1 N LYS A 1 -12.380 -0.114 -2.585 1.00 0.00 N +ATOM 2 H LYS A 1 -12.660 -1.073 -2.405 1.00 0.00 H +ATOM 3 H2 LYS A 1 -12.908 0.187 -3.400 1.00 0.00 H +ATOM 4 H3 LYS A 1 -12.664 0.380 -1.815 1.00 0.00 H +ATOM 5 CA LYS A 1 -10.940 0.123 -2.873 1.00 0.00 C +ATOM 6 HA LYS A 1 -10.845 -0.073 -3.946 1.00 0.00 H +ATOM 7 CB LYS A 1 -10.628 1.638 -2.569 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -11.071 2.243 -3.374 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -10.955 1.917 -1.585 1.00 0.00 H +ATOM 10 CG LYS A 1 -9.108 1.876 -2.602 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.655 1.364 -1.787 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.555 1.563 -3.462 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.695 3.336 -2.435 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -9.107 3.994 -3.190 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -9.012 3.683 -1.457 1.00 0.00 H +ATOM 16 CE LYS A 1 -7.171 3.433 -2.304 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -6.807 2.480 -1.823 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -6.737 3.467 -3.305 1.00 0.00 H +ATOM 19 NZ LYS A 1 -6.638 4.581 -1.522 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -7.060 4.575 -0.630 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -5.597 4.536 -1.322 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -6.718 5.504 -1.915 1.00 0.00 H +ATOM 23 C LYS A 1 -10.066 -0.891 -2.180 1.00 0.00 C +ATOM 24 O LYS A 1 -10.160 -0.922 -0.926 1.00 0.00 O +ATOM 25 N LYS A 2 -9.235 -1.722 -2.887 1.00 0.00 N +ATOM 26 H LYS A 2 -9.194 -1.811 -3.873 1.00 0.00 H +ATOM 27 CA LYS A 2 -7.975 -2.183 -2.256 1.00 0.00 C +ATOM 28 HA LYS A 2 -8.282 -2.527 -1.280 1.00 0.00 H +ATOM 29 CB LYS A 2 -7.287 -3.370 -3.077 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -7.884 -4.200 -2.694 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -7.479 -3.225 -4.116 1.00 0.00 H +ATOM 32 CG LYS A 2 -5.796 -3.644 -2.856 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -5.268 -2.792 -3.223 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -5.550 -3.615 -1.802 1.00 0.00 H +ATOM 35 CD LYS A 2 -5.216 -4.970 -3.419 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -5.623 -5.837 -2.826 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.484 -5.102 -4.500 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.706 -4.979 -3.300 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.379 -6.012 -3.505 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.324 -4.455 -4.183 1.00 0.00 H +ATOM 41 NZ LYS A 2 -3.220 -4.354 -2.068 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -3.673 -4.652 -1.205 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -2.226 -4.498 -1.840 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -3.269 -3.387 -2.101 1.00 0.00 H +ATOM 45 C LYS A 2 -6.932 -1.061 -2.055 1.00 0.00 C +ATOM 46 O LYS A 2 -6.793 -0.250 -3.003 1.00 0.00 O +ATOM 47 N LYS A 3 -6.256 -1.096 -0.932 1.00 0.00 N +ATOM 48 H LYS A 3 -6.408 -1.767 -0.185 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.197 -0.101 -0.652 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.583 0.856 -1.053 1.00 0.00 H +ATOM 51 CB LYS A 3 -4.900 -0.039 0.883 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.784 -0.378 1.457 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -4.048 -0.733 1.025 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.504 1.285 1.486 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.708 1.771 0.948 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -5.364 1.884 1.450 1.00 0.00 H +ATOM 57 CD LYS A 3 -4.111 1.186 2.977 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.972 1.150 3.635 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -3.527 0.261 3.110 1.00 0.00 H +ATOM 60 CE LYS A 3 -3.058 2.254 3.369 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -2.564 2.031 4.298 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -2.372 2.146 2.470 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.555 3.618 3.418 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -4.484 3.736 3.668 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -2.935 4.151 3.962 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -3.417 4.126 2.535 1.00 0.00 H +ATOM 67 C LYS A 3 -3.968 -0.521 -1.576 1.00 0.00 C +ATOM 68 O LYS A 3 -3.379 -1.598 -1.371 1.00 0.00 O +ATOM 69 N LYS A 4 -3.905 0.212 -2.712 1.00 0.00 N +ATOM 70 H LYS A 4 -4.826 0.625 -2.850 1.00 0.00 H +ATOM 71 CA LYS A 4 -2.807 1.238 -2.890 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.935 0.914 -2.333 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.446 1.236 -4.392 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.387 0.180 -4.830 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.273 1.786 -4.814 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.262 2.107 -4.846 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.498 2.519 -5.851 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.262 2.919 -4.161 1.00 0.00 H +ATOM 79 CD LYS A 4 0.079 1.295 -4.742 1.00 0.00 C +ATOM 80 HD2 LYS A 4 -0.018 0.713 -3.815 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.150 0.568 -5.550 1.00 0.00 H +ATOM 82 CE LYS A 4 1.400 2.064 -4.683 1.00 0.00 C +ATOM 83 HE2 LYS A 4 2.223 1.376 -4.766 1.00 0.00 H +ATOM 84 HE3 LYS A 4 1.432 2.749 -5.529 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.674 2.808 -3.434 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 1.331 2.367 -2.621 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.688 3.004 -3.286 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 1.161 3.681 -3.343 1.00 0.00 H +ATOM 89 C LYS A 4 -3.208 2.637 -2.409 1.00 0.00 C +ATOM 90 O LYS A 4 -4.354 3.087 -2.677 1.00 0.00 O +ATOM 91 N LYS A 5 -2.316 3.259 -1.656 1.00 0.00 N +ATOM 92 H LYS A 5 -1.475 2.712 -1.460 1.00 0.00 H +ATOM 93 CA LYS A 5 -2.410 4.562 -1.047 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.492 4.670 -0.532 1.00 0.00 H +ATOM 95 CB LYS A 5 -2.460 5.689 -2.048 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -2.944 5.391 -3.016 1.00 0.00 H +ATOM 97 HB3 LYS A 5 -3.159 6.349 -1.652 1.00 0.00 H +ATOM 98 CG LYS A 5 -1.073 6.416 -2.378 1.00 0.00 C +ATOM 99 HG2 LYS A 5 -0.406 5.658 -2.653 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -1.124 7.058 -3.293 1.00 0.00 H +ATOM 101 CD LYS A 5 -0.490 7.181 -1.213 1.00 0.00 C +ATOM 102 HD2 LYS A 5 -0.697 8.243 -1.412 1.00 0.00 H +ATOM 103 HD3 LYS A 5 -1.009 6.865 -0.327 1.00 0.00 H +ATOM 104 CE LYS A 5 1.013 6.946 -1.136 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.403 6.668 -2.104 1.00 0.00 H +ATOM 106 HE3 LYS A 5 1.471 7.866 -0.839 1.00 0.00 H +ATOM 107 NZ LYS A 5 1.312 5.967 -0.110 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 1.020 6.223 0.834 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 0.890 5.047 -0.370 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.317 5.781 -0.117 1.00 0.00 H +ATOM 111 C LYS A 5 -3.306 4.721 0.182 1.00 0.00 C +ATOM 112 O LYS A 5 -4.481 4.462 0.093 1.00 0.00 O +ATOM 113 OXT LYS A 5 -2.798 5.045 1.235 1.00 0.00 O TER 114 LYS A 5 -ATOM 115 N MET B 1 3.290 -4.179 -1.343 1.00 0.00 N -ATOM 116 H MET B 1 2.694 -3.659 -0.696 1.00 0.00 H -ATOM 117 H2 MET B 1 3.262 -3.581 -2.160 1.00 0.00 H -ATOM 118 H3 MET B 1 4.188 -4.098 -0.930 1.00 0.00 H -ATOM 119 CA MET B 1 2.829 -5.528 -1.732 1.00 0.00 C -ATOM 120 HA MET B 1 3.535 -5.901 -2.431 1.00 0.00 H -ATOM 121 CB MET B 1 2.860 -6.372 -0.444 1.00 0.00 C -ATOM 122 HB2 MET B 1 2.513 -7.430 -0.676 1.00 0.00 H -ATOM 123 HB3 MET B 1 3.910 -6.476 -0.101 1.00 0.00 H -ATOM 124 CG MET B 1 2.014 -5.883 0.733 1.00 0.00 C -ATOM 125 HG2 MET B 1 2.582 -5.625 1.610 1.00 0.00 H -ATOM 126 HG3 MET B 1 1.595 -4.910 0.462 1.00 0.00 H -ATOM 127 SD MET B 1 0.778 -7.059 1.238 1.00 0.00 S -ATOM 128 CE MET B 1 0.270 -6.243 2.754 1.00 0.00 C -ATOM 129 HE1 MET B 1 0.196 -5.207 2.486 1.00 0.00 H -ATOM 130 HE2 MET B 1 -0.586 -6.678 3.187 1.00 0.00 H -ATOM 131 HE3 MET B 1 1.193 -6.437 3.437 1.00 0.00 H -ATOM 132 C MET B 1 1.464 -5.479 -2.406 1.00 0.00 C -ATOM 133 O MET B 1 1.257 -4.665 -3.303 1.00 0.00 O -ATOM 134 N MET B 2 0.434 -6.138 -1.894 1.00 0.00 N -ATOM 135 H MET B 2 0.521 -6.882 -1.177 1.00 0.00 H -ATOM 136 CA MET B 2 -0.965 -6.013 -2.390 1.00 0.00 C -ATOM 137 HA MET B 2 -0.868 -6.351 -3.415 1.00 0.00 H -ATOM 138 CB MET B 2 -1.839 -7.104 -1.641 1.00 0.00 C -ATOM 139 HB2 MET B 2 -1.440 -8.069 -1.943 1.00 0.00 H -ATOM 140 HB3 MET B 2 -1.604 -7.012 -0.558 1.00 0.00 H -ATOM 141 CG MET B 2 -3.286 -7.070 -1.849 1.00 0.00 C -ATOM 142 HG2 MET B 2 -3.469 -7.041 -2.939 1.00 0.00 H -ATOM 143 HG3 MET B 2 -3.779 -7.963 -1.446 1.00 0.00 H -ATOM 144 SD MET B 2 -4.341 -5.716 -1.086 1.00 0.00 S -ATOM 145 CE MET B 2 -5.956 -6.433 -1.485 1.00 0.00 C -ATOM 146 HE1 MET B 2 -6.179 -7.277 -0.952 1.00 0.00 H -ATOM 147 HE2 MET B 2 -6.707 -5.704 -1.373 1.00 0.00 H -ATOM 148 HE3 MET B 2 -5.893 -6.656 -2.602 1.00 0.00 H -ATOM 149 C MET B 2 -1.462 -4.607 -2.340 1.00 0.00 C -ATOM 150 O MET B 2 -2.112 -4.183 -3.300 1.00 0.00 O -ATOM 151 N MET B 3 -1.066 -3.915 -1.301 1.00 0.00 N -ATOM 152 H MET B 3 -0.711 -4.497 -0.521 1.00 0.00 H -ATOM 153 CA MET B 3 -1.160 -2.487 -1.045 1.00 0.00 C -ATOM 154 HA MET B 3 -1.510 -2.050 -2.007 1.00 0.00 H -ATOM 155 CB MET B 3 -2.258 -2.295 0.041 1.00 0.00 C -ATOM 156 HB2 MET B 3 -2.582 -1.279 0.112 1.00 0.00 H -ATOM 157 HB3 MET B 3 -3.138 -2.883 -0.230 1.00 0.00 H -ATOM 158 CG MET B 3 -1.799 -2.747 1.398 1.00 0.00 C -ATOM 159 HG2 MET B 3 -0.946 -3.492 1.232 1.00 0.00 H -ATOM 160 HG3 MET B 3 -1.342 -1.920 1.851 1.00 0.00 H -ATOM 161 SD MET B 3 -3.092 -3.375 2.529 1.00 0.00 S -ATOM 162 CE MET B 3 -2.713 -2.562 4.060 1.00 0.00 C -ATOM 163 HE1 MET B 3 -2.766 -1.473 3.944 1.00 0.00 H -ATOM 164 HE2 MET B 3 -3.491 -2.834 4.805 1.00 0.00 H -ATOM 165 HE3 MET B 3 -1.755 -2.800 4.417 1.00 0.00 H -ATOM 166 C MET B 3 0.252 -1.959 -0.924 1.00 0.00 C -ATOM 167 O MET B 3 1.226 -2.714 -0.778 1.00 0.00 O -ATOM 168 N MET B 4 0.544 -0.674 -1.137 1.00 0.00 N -ATOM 169 H MET B 4 1.481 -0.467 -0.844 1.00 0.00 H -ATOM 170 CA MET B 4 -0.254 0.472 -1.723 1.00 0.00 C -ATOM 171 HA MET B 4 0.437 1.368 -1.806 1.00 0.00 H -ATOM 172 CB MET B 4 -0.598 0.378 -3.202 1.00 0.00 C -ATOM 173 HB2 MET B 4 -1.534 -0.115 -3.396 1.00 0.00 H -ATOM 174 HB3 MET B 4 -0.710 1.404 -3.489 1.00 0.00 H -ATOM 175 CG MET B 4 0.445 -0.230 -4.137 1.00 0.00 C -ATOM 176 HG2 MET B 4 0.295 0.182 -5.126 1.00 0.00 H -ATOM 177 HG3 MET B 4 1.421 -0.106 -3.781 1.00 0.00 H -ATOM 178 SD MET B 4 0.323 -1.915 -4.407 1.00 0.00 S -ATOM 179 CE MET B 4 1.871 -2.312 -5.313 1.00 0.00 C -ATOM 180 HE1 MET B 4 2.767 -2.237 -4.740 1.00 0.00 H -ATOM 181 HE2 MET B 4 1.751 -3.366 -5.625 1.00 0.00 H -ATOM 182 HE3 MET B 4 1.856 -1.614 -6.210 1.00 0.00 H -ATOM 183 C MET B 4 -1.417 1.047 -0.819 1.00 0.00 C -ATOM 184 O MET B 4 -2.471 1.615 -1.304 1.00 0.00 O -ATOM 185 N MET B 5 -1.307 0.812 0.491 1.00 0.00 N -ATOM 186 H MET B 5 -0.625 0.146 0.826 1.00 0.00 H -ATOM 187 CA MET B 5 -2.075 1.544 1.541 1.00 0.00 C -ATOM 188 HA MET B 5 -2.088 2.585 1.327 1.00 0.00 H -ATOM 189 CB MET B 5 -3.501 1.057 1.530 1.00 0.00 C -ATOM 190 HB2 MET B 5 -3.774 0.897 0.465 1.00 0.00 H -ATOM 191 HB3 MET B 5 -3.525 0.022 1.964 1.00 0.00 H -ATOM 192 CG MET B 5 -4.527 1.979 2.167 1.00 0.00 C -ATOM 193 HG2 MET B 5 -4.429 1.930 3.268 1.00 0.00 H -ATOM 194 HG3 MET B 5 -4.239 3.000 1.921 1.00 0.00 H -ATOM 195 SD MET B 5 -6.175 1.870 1.600 1.00 0.00 S -ATOM 196 CE MET B 5 -6.738 3.567 1.659 1.00 0.00 C -ATOM 197 HE1 MET B 5 -5.991 4.318 1.379 1.00 0.00 H -ATOM 198 HE2 MET B 5 -7.724 3.745 1.215 1.00 0.00 H -ATOM 199 HE3 MET B 5 -7.009 3.796 2.707 1.00 0.00 H -ATOM 200 C MET B 5 -1.482 1.386 2.922 1.00 0.00 C -ATOM 201 O MET B 5 -0.426 0.737 3.073 1.00 0.00 O -ATOM 202 OXT MET B 5 -2.031 1.939 3.875 1.00 0.00 O +ATOM 115 N MET B 1 2.276 -5.746 4.397 1.00 0.00 N +ATOM 116 H MET B 1 2.885 -5.460 5.111 1.00 0.00 H +ATOM 117 H2 MET B 1 2.074 -4.953 3.776 1.00 0.00 H +ATOM 118 H3 MET B 1 2.720 -6.309 3.748 1.00 0.00 H +ATOM 119 CA MET B 1 0.968 -6.284 4.736 1.00 0.00 C +ATOM 120 HA MET B 1 1.074 -7.293 5.085 1.00 0.00 H +ATOM 121 CB MET B 1 0.223 -5.356 5.698 1.00 0.00 C +ATOM 122 HB2 MET B 1 -0.039 -4.512 5.090 1.00 0.00 H +ATOM 123 HB3 MET B 1 -0.672 -5.851 6.105 1.00 0.00 H +ATOM 124 CG MET B 1 1.043 -4.965 6.953 1.00 0.00 C +ATOM 125 HG2 MET B 1 1.092 -5.884 7.578 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.993 -4.578 6.696 1.00 0.00 H +ATOM 127 SD MET B 1 0.347 -3.693 7.930 1.00 0.00 S +ATOM 128 CE MET B 1 1.130 -2.386 7.016 1.00 0.00 C +ATOM 129 HE1 MET B 1 1.021 -2.612 5.960 1.00 0.00 H +ATOM 130 HE2 MET B 1 0.544 -1.422 7.158 1.00 0.00 H +ATOM 131 HE3 MET B 1 2.158 -2.300 7.102 1.00 0.00 H +ATOM 132 C MET B 1 0.204 -6.436 3.390 1.00 0.00 C +ATOM 133 O MET B 1 0.827 -6.341 2.337 1.00 0.00 O +ATOM 134 N MET B 2 -1.107 -6.690 3.384 1.00 0.00 N +ATOM 135 H MET B 2 -1.603 -6.974 4.172 1.00 0.00 H +ATOM 136 CA MET B 2 -1.902 -6.437 2.171 1.00 0.00 C +ATOM 137 HA MET B 2 -1.644 -7.176 1.427 1.00 0.00 H +ATOM 138 CB MET B 2 -3.349 -6.777 2.548 1.00 0.00 C +ATOM 139 HB2 MET B 2 -3.558 -7.829 2.628 1.00 0.00 H +ATOM 140 HB3 MET B 2 -3.481 -6.365 3.587 1.00 0.00 H +ATOM 141 CG MET B 2 -4.448 -6.184 1.621 1.00 0.00 C +ATOM 142 HG2 MET B 2 -5.401 -6.358 2.139 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.310 -5.102 1.695 1.00 0.00 H +ATOM 144 SD MET B 2 -4.737 -6.659 -0.164 1.00 0.00 S +ATOM 145 CE MET B 2 -3.256 -7.429 -0.774 1.00 0.00 C +ATOM 146 HE1 MET B 2 -2.956 -8.355 -0.310 1.00 0.00 H +ATOM 147 HE2 MET B 2 -3.435 -7.796 -1.724 1.00 0.00 H +ATOM 148 HE3 MET B 2 -2.458 -6.727 -0.887 1.00 0.00 H +ATOM 149 C MET B 2 -1.845 -5.010 1.661 1.00 0.00 C +ATOM 150 O MET B 2 -1.816 -4.749 0.418 1.00 0.00 O +ATOM 151 N MET B 3 -1.709 -4.149 2.620 1.00 0.00 N +ATOM 152 H MET B 3 -1.899 -4.498 3.582 1.00 0.00 H +ATOM 153 CA MET B 3 -1.209 -2.759 2.548 1.00 0.00 C +ATOM 154 HA MET B 3 -1.680 -2.227 1.750 1.00 0.00 H +ATOM 155 CB MET B 3 -1.576 -2.072 3.830 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.669 -1.808 3.633 1.00 0.00 H +ATOM 157 HB3 MET B 3 -1.648 -2.791 4.628 1.00 0.00 H +ATOM 158 CG MET B 3 -0.854 -0.842 4.247 1.00 0.00 C +ATOM 159 HG2 MET B 3 0.181 -0.983 4.428 1.00 0.00 H +ATOM 160 HG3 MET B 3 -0.844 -0.243 3.367 1.00 0.00 H +ATOM 161 SD MET B 3 -1.700 -0.089 5.627 1.00 0.00 S +ATOM 162 CE MET B 3 -0.546 1.234 6.037 1.00 0.00 C +ATOM 163 HE1 MET B 3 0.239 1.220 5.318 1.00 0.00 H +ATOM 164 HE2 MET B 3 -1.047 2.202 6.079 1.00 0.00 H +ATOM 165 HE3 MET B 3 -0.172 0.873 7.017 1.00 0.00 H +ATOM 166 C MET B 3 0.337 -2.883 2.295 1.00 0.00 C +ATOM 167 O MET B 3 1.076 -3.475 3.099 1.00 0.00 O +ATOM 168 N MET B 4 0.977 -2.420 1.231 1.00 0.00 N +ATOM 169 H MET B 4 1.970 -2.584 1.173 1.00 0.00 H +ATOM 170 CA MET B 4 0.429 -1.528 0.245 1.00 0.00 C +ATOM 171 HA MET B 4 1.276 -1.084 -0.245 1.00 0.00 H +ATOM 172 CB MET B 4 -0.317 -2.351 -0.833 1.00 0.00 C +ATOM 173 HB2 MET B 4 0.074 -3.288 -1.011 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.239 -2.538 -0.491 1.00 0.00 H +ATOM 175 CG MET B 4 -0.515 -1.651 -2.149 1.00 0.00 C +ATOM 176 HG2 MET B 4 -1.033 -0.750 -1.924 1.00 0.00 H +ATOM 177 HG3 MET B 4 0.466 -1.320 -2.481 1.00 0.00 H +ATOM 178 SD MET B 4 -1.254 -2.431 -3.574 1.00 0.00 S +ATOM 179 CE MET B 4 0.216 -3.170 -4.338 1.00 0.00 C +ATOM 180 HE1 MET B 4 0.619 -3.895 -3.634 1.00 0.00 H +ATOM 181 HE2 MET B 4 -0.067 -3.559 -5.307 1.00 0.00 H +ATOM 182 HE3 MET B 4 1.034 -2.466 -4.439 1.00 0.00 H +ATOM 183 C MET B 4 -0.242 -0.225 0.732 1.00 0.00 C +ATOM 184 O MET B 4 -1.445 -0.278 0.768 1.00 0.00 O +ATOM 185 N MET B 5 0.536 0.826 1.058 1.00 0.00 N +ATOM 186 H MET B 5 1.536 0.607 1.225 1.00 0.00 H +ATOM 187 CA MET B 5 0.096 2.190 0.729 1.00 0.00 C +ATOM 188 HA MET B 5 -0.950 2.187 0.786 1.00 0.00 H +ATOM 189 CB MET B 5 0.734 3.221 1.628 1.00 0.00 C +ATOM 190 HB2 MET B 5 1.834 3.297 1.352 1.00 0.00 H +ATOM 191 HB3 MET B 5 0.236 4.131 1.397 1.00 0.00 H +ATOM 192 CG MET B 5 0.515 2.883 3.170 1.00 0.00 C +ATOM 193 HG2 MET B 5 -0.001 1.959 3.356 1.00 0.00 H +ATOM 194 HG3 MET B 5 1.559 2.826 3.613 1.00 0.00 H +ATOM 195 SD MET B 5 -0.428 4.158 4.036 1.00 0.00 S +ATOM 196 CE MET B 5 0.895 5.354 4.190 1.00 0.00 C +ATOM 197 HE1 MET B 5 1.330 5.536 3.181 1.00 0.00 H +ATOM 198 HE2 MET B 5 0.581 6.322 4.570 1.00 0.00 H +ATOM 199 HE3 MET B 5 1.733 5.071 4.819 1.00 0.00 H +ATOM 200 C MET B 5 0.344 2.543 -0.729 1.00 0.00 C +ATOM 201 O MET B 5 0.150 1.606 -1.529 1.00 0.00 O +ATOM 202 OXT MET B 5 0.582 3.688 -1.116 1.00 0.00 O TER 203 MET B 5 -ATOM 204 N PHE C 1 -0.548 0.703 5.954 1.00 0.00 N -ATOM 205 H PHE C 1 -0.363 1.676 6.016 1.00 0.00 H -ATOM 206 H2 PHE C 1 -0.934 0.294 6.780 1.00 0.00 H -ATOM 207 H3 PHE C 1 -1.165 0.513 5.136 1.00 0.00 H -ATOM 208 CA PHE C 1 0.813 0.116 5.709 1.00 0.00 C -ATOM 209 HA PHE C 1 1.006 0.507 4.762 1.00 0.00 H -ATOM 210 CB PHE C 1 1.910 0.672 6.642 1.00 0.00 C -ATOM 211 HB2 PHE C 1 1.655 0.606 7.731 1.00 0.00 H -ATOM 212 HB3 PHE C 1 2.715 -0.014 6.530 1.00 0.00 H -ATOM 213 CG PHE C 1 2.356 2.100 6.351 1.00 0.00 C -ATOM 214 CD1 PHE C 1 1.426 3.145 6.284 1.00 0.00 C -ATOM 215 HD1 PHE C 1 0.443 2.945 6.522 1.00 0.00 H -ATOM 216 CE1 PHE C 1 1.829 4.502 5.925 1.00 0.00 C -ATOM 217 HE1 PHE C 1 1.104 5.291 5.914 1.00 0.00 H -ATOM 218 CZ PHE C 1 3.221 4.666 5.866 1.00 0.00 C -ATOM 219 HZ PHE C 1 3.606 5.686 5.787 1.00 0.00 H -ATOM 220 CE2 PHE C 1 4.161 3.630 5.880 1.00 0.00 C -ATOM 221 HE2 PHE C 1 5.177 3.847 5.836 1.00 0.00 H -ATOM 222 CD2 PHE C 1 3.703 2.297 6.079 1.00 0.00 C -ATOM 223 HD2 PHE C 1 4.388 1.526 6.192 1.00 0.00 H -ATOM 224 C PHE C 1 0.627 -1.451 5.613 1.00 0.00 C -ATOM 225 O PHE C 1 -0.331 -1.890 6.265 1.00 0.00 O -ATOM 226 N PHE C 2 1.393 -2.276 4.919 1.00 0.00 N -ATOM 227 H PHE C 2 1.033 -3.194 4.559 1.00 0.00 H -ATOM 228 CA PHE C 2 2.493 -1.778 4.028 1.00 0.00 C -ATOM 229 HA PHE C 2 2.743 -0.860 4.395 1.00 0.00 H -ATOM 230 CB PHE C 2 3.770 -2.676 4.002 1.00 0.00 C -ATOM 231 HB2 PHE C 2 4.253 -2.595 3.094 1.00 0.00 H -ATOM 232 HB3 PHE C 2 4.497 -2.323 4.686 1.00 0.00 H -ATOM 233 CG PHE C 2 3.695 -4.182 4.287 1.00 0.00 C -ATOM 234 CD1 PHE C 2 4.215 -5.121 3.288 1.00 0.00 C -ATOM 235 HD1 PHE C 2 4.551 -4.818 2.289 1.00 0.00 H -ATOM 236 CE1 PHE C 2 4.227 -6.483 3.651 1.00 0.00 C -ATOM 237 HE1 PHE C 2 4.704 -7.221 3.037 1.00 0.00 H -ATOM 238 CZ PHE C 2 3.754 -6.922 4.884 1.00 0.00 C -ATOM 239 HZ PHE C 2 3.762 -8.022 5.091 1.00 0.00 H -ATOM 240 CE2 PHE C 2 3.310 -6.018 5.871 1.00 0.00 C -ATOM 241 HE2 PHE C 2 3.098 -6.266 6.912 1.00 0.00 H -ATOM 242 CD2 PHE C 2 3.266 -4.619 5.574 1.00 0.00 C -ATOM 243 HD2 PHE C 2 3.000 -3.954 6.359 1.00 0.00 H -ATOM 244 C PHE C 2 1.843 -1.577 2.655 1.00 0.00 C -ATOM 245 O PHE C 2 1.134 -2.515 2.225 1.00 0.00 O -ATOM 246 N PHE C 3 1.970 -0.391 2.004 1.00 0.00 N -ATOM 247 H PHE C 3 1.291 -0.316 1.244 1.00 0.00 H -ATOM 248 CA PHE C 3 3.298 0.179 1.684 1.00 0.00 C -ATOM 249 HA PHE C 3 2.940 0.975 1.093 1.00 0.00 H -ATOM 250 CB PHE C 3 4.109 0.832 2.860 1.00 0.00 C -ATOM 251 HB2 PHE C 3 3.382 1.235 3.513 1.00 0.00 H -ATOM 252 HB3 PHE C 3 4.518 0.030 3.456 1.00 0.00 H -ATOM 253 CG PHE C 3 5.242 1.788 2.575 1.00 0.00 C -ATOM 254 CD1 PHE C 3 5.250 2.703 1.573 1.00 0.00 C -ATOM 255 HD1 PHE C 3 4.368 2.848 0.909 1.00 0.00 H -ATOM 256 CE1 PHE C 3 6.432 3.452 1.320 1.00 0.00 C -ATOM 257 HE1 PHE C 3 6.661 4.080 0.463 1.00 0.00 H -ATOM 258 CZ PHE C 3 7.583 3.284 2.089 1.00 0.00 C -ATOM 259 HZ PHE C 3 8.491 3.887 2.012 1.00 0.00 H -ATOM 260 CE2 PHE C 3 7.617 2.383 3.113 1.00 0.00 C -ATOM 261 HE2 PHE C 3 8.468 2.351 3.722 1.00 0.00 H -ATOM 262 CD2 PHE C 3 6.378 1.636 3.376 1.00 0.00 C -ATOM 263 HD2 PHE C 3 6.365 0.953 4.140 1.00 0.00 H -ATOM 264 C PHE C 3 4.132 -0.739 0.724 1.00 0.00 C -ATOM 265 O PHE C 3 3.777 -1.870 0.411 1.00 0.00 O -ATOM 266 N PHE C 4 5.224 -0.189 0.161 1.00 0.00 N -ATOM 267 H PHE C 4 5.466 0.746 0.518 1.00 0.00 H -ATOM 268 CA PHE C 4 5.863 -0.714 -1.098 1.00 0.00 C -ATOM 269 HA PHE C 4 6.617 0.004 -1.422 1.00 0.00 H -ATOM 270 CB PHE C 4 6.533 -2.059 -0.806 1.00 0.00 C -ATOM 271 HB2 PHE C 4 5.850 -2.873 -0.685 1.00 0.00 H -ATOM 272 HB3 PHE C 4 7.085 -2.427 -1.691 1.00 0.00 H -ATOM 273 CG PHE C 4 7.494 -1.929 0.367 1.00 0.00 C -ATOM 274 CD1 PHE C 4 8.730 -1.349 0.245 1.00 0.00 C -ATOM 275 HD1 PHE C 4 9.029 -1.037 -0.692 1.00 0.00 H -ATOM 276 CE1 PHE C 4 9.514 -1.087 1.375 1.00 0.00 C -ATOM 277 HE1 PHE C 4 10.361 -0.464 1.200 1.00 0.00 H -ATOM 278 CZ PHE C 4 9.050 -1.465 2.668 1.00 0.00 C -ATOM 279 HZ PHE C 4 9.636 -1.206 3.510 1.00 0.00 H -ATOM 280 CE2 PHE C 4 7.814 -2.090 2.777 1.00 0.00 C -ATOM 281 HE2 PHE C 4 7.454 -2.282 3.743 1.00 0.00 H -ATOM 282 CD2 PHE C 4 7.091 -2.380 1.651 1.00 0.00 C -ATOM 283 HD2 PHE C 4 6.133 -2.845 1.698 1.00 0.00 H -ATOM 284 C PHE C 4 4.755 -0.707 -2.173 1.00 0.00 C -ATOM 285 O PHE C 4 4.364 -1.762 -2.571 1.00 0.00 O -ATOM 286 N PHE C 5 4.135 0.420 -2.602 1.00 0.00 N -ATOM 287 H PHE C 5 3.389 0.413 -3.258 1.00 0.00 H -ATOM 288 CA PHE C 5 4.622 1.795 -2.351 1.00 0.00 C -ATOM 289 HA PHE C 5 5.290 1.985 -1.500 1.00 0.00 H -ATOM 290 CB PHE C 5 5.325 2.183 -3.663 1.00 0.00 C -ATOM 291 HB2 PHE C 5 4.658 1.897 -4.501 1.00 0.00 H -ATOM 292 HB3 PHE C 5 5.571 3.274 -3.677 1.00 0.00 H -ATOM 293 CG PHE C 5 6.656 1.454 -3.767 1.00 0.00 C -ATOM 294 CD1 PHE C 5 7.794 2.047 -3.231 1.00 0.00 C -ATOM 295 HD1 PHE C 5 7.736 3.020 -2.762 1.00 0.00 H -ATOM 296 CE1 PHE C 5 9.023 1.285 -3.174 1.00 0.00 C -ATOM 297 HE1 PHE C 5 9.931 1.725 -2.745 1.00 0.00 H -ATOM 298 CZ PHE C 5 9.080 0.014 -3.682 1.00 0.00 C -ATOM 299 HZ PHE C 5 10.046 -0.426 -3.673 1.00 0.00 H -ATOM 300 CE2 PHE C 5 7.946 -0.551 -4.282 1.00 0.00 C -ATOM 301 HE2 PHE C 5 7.914 -1.521 -4.743 1.00 0.00 H -ATOM 302 CD2 PHE C 5 6.721 0.106 -4.275 1.00 0.00 C -ATOM 303 HD2 PHE C 5 5.837 -0.333 -4.731 1.00 0.00 H -ATOM 304 C PHE C 5 3.435 2.750 -1.935 1.00 0.00 C -ATOM 305 O PHE C 5 2.260 2.419 -2.206 1.00 0.00 O -ATOM 306 OXT PHE C 5 3.772 3.825 -1.378 1.00 0.00 O +ATOM 204 N PHE C 1 8.692 0.324 -1.018 1.00 0.00 N +ATOM 205 H PHE C 1 8.901 1.163 -1.555 1.00 0.00 H +ATOM 206 H2 PHE C 1 9.475 0.097 -0.434 1.00 0.00 H +ATOM 207 H3 PHE C 1 8.070 0.640 -0.319 1.00 0.00 H +ATOM 208 CA PHE C 1 8.041 -0.760 -1.737 1.00 0.00 C +ATOM 209 HA PHE C 1 8.821 -1.272 -2.408 1.00 0.00 H +ATOM 210 CB PHE C 1 7.428 -1.757 -0.807 1.00 0.00 C +ATOM 211 HB2 PHE C 1 6.618 -1.284 -0.379 1.00 0.00 H +ATOM 212 HB3 PHE C 1 7.123 -2.616 -1.448 1.00 0.00 H +ATOM 213 CG PHE C 1 8.268 -2.270 0.272 1.00 0.00 C +ATOM 214 CD1 PHE C 1 7.814 -2.180 1.599 1.00 0.00 C +ATOM 215 HD1 PHE C 1 6.824 -1.825 1.760 1.00 0.00 H +ATOM 216 CE1 PHE C 1 8.624 -2.669 2.669 1.00 0.00 C +ATOM 217 HE1 PHE C 1 8.418 -2.669 3.669 1.00 0.00 H +ATOM 218 CZ PHE C 1 9.888 -3.202 2.390 1.00 0.00 C +ATOM 219 HZ PHE C 1 10.497 -3.667 3.163 1.00 0.00 H +ATOM 220 CE2 PHE C 1 10.320 -3.317 1.105 1.00 0.00 C +ATOM 221 HE2 PHE C 1 11.259 -3.858 0.893 1.00 0.00 H +ATOM 222 CD2 PHE C 1 9.581 -2.809 0.057 1.00 0.00 C +ATOM 223 HD2 PHE C 1 9.955 -2.882 -0.962 1.00 0.00 H +ATOM 224 C PHE C 1 6.978 -0.195 -2.703 1.00 0.00 C +ATOM 225 O PHE C 1 7.066 1.012 -2.985 1.00 0.00 O +ATOM 226 N PHE C 2 5.971 -0.971 -3.183 1.00 0.00 N +ATOM 227 H PHE C 2 6.061 -1.936 -3.033 1.00 0.00 H +ATOM 228 CA PHE C 2 4.626 -0.545 -3.523 1.00 0.00 C +ATOM 229 HA PHE C 2 4.730 0.212 -4.331 1.00 0.00 H +ATOM 230 CB PHE C 2 3.938 -1.756 -4.144 1.00 0.00 C +ATOM 231 HB2 PHE C 2 2.912 -1.528 -4.414 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.562 -1.977 -5.044 1.00 0.00 H +ATOM 233 CG PHE C 2 3.846 -3.095 -3.342 1.00 0.00 C +ATOM 234 CD1 PHE C 2 3.249 -3.118 -2.015 1.00 0.00 C +ATOM 235 HD1 PHE C 2 2.848 -2.241 -1.541 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.057 -4.361 -1.416 1.00 0.00 C +ATOM 237 HE1 PHE C 2 2.458 -4.336 -0.500 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.425 -5.543 -2.047 1.00 0.00 C +ATOM 239 HZ PHE C 2 3.204 -6.495 -1.573 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.220 -5.514 -3.233 1.00 0.00 C +ATOM 241 HE2 PHE C 2 4.596 -6.394 -3.687 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.363 -4.270 -3.866 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.850 -4.309 -4.819 1.00 0.00 H +ATOM 244 C PHE C 2 3.865 0.043 -2.346 1.00 0.00 C +ATOM 245 O PHE C 2 2.610 0.025 -2.373 1.00 0.00 O +ATOM 246 N PHE C 3 4.564 0.486 -1.295 1.00 0.00 N +ATOM 247 H PHE C 3 5.532 0.508 -1.465 1.00 0.00 H +ATOM 248 CA PHE C 3 4.190 0.869 0.032 1.00 0.00 C +ATOM 249 HA PHE C 3 3.258 1.442 -0.025 1.00 0.00 H +ATOM 250 CB PHE C 3 3.941 -0.391 0.854 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.130 -0.905 0.367 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.807 -0.988 0.731 1.00 0.00 H +ATOM 253 CG PHE C 3 3.663 -0.347 2.352 1.00 0.00 C +ATOM 254 CD1 PHE C 3 3.899 -1.535 3.076 1.00 0.00 C +ATOM 255 HD1 PHE C 3 4.205 -2.456 2.587 1.00 0.00 H +ATOM 256 CE1 PHE C 3 3.827 -1.591 4.472 1.00 0.00 C +ATOM 257 HE1 PHE C 3 3.843 -2.538 5.024 1.00 0.00 H +ATOM 258 CZ PHE C 3 3.617 -0.361 5.146 1.00 0.00 C +ATOM 259 HZ PHE C 3 3.656 -0.319 6.230 1.00 0.00 H +ATOM 260 CE2 PHE C 3 3.394 0.843 4.472 1.00 0.00 C +ATOM 261 HE2 PHE C 3 3.234 1.772 5.080 1.00 0.00 H +ATOM 262 CD2 PHE C 3 3.475 0.832 3.101 1.00 0.00 C +ATOM 263 HD2 PHE C 3 3.418 1.728 2.633 1.00 0.00 H +ATOM 264 C PHE C 3 5.432 1.615 0.547 1.00 0.00 C +ATOM 265 O PHE C 3 6.547 1.048 0.540 1.00 0.00 O +ATOM 266 N PHE C 4 5.300 2.906 0.742 1.00 0.00 N +ATOM 267 H PHE C 4 4.392 3.267 0.566 1.00 0.00 H +ATOM 268 CA PHE C 4 6.442 3.861 0.584 1.00 0.00 C +ATOM 269 HA PHE C 4 5.947 4.864 0.478 1.00 0.00 H +ATOM 270 CB PHE C 4 7.235 4.054 1.893 1.00 0.00 C +ATOM 271 HB2 PHE C 4 8.087 4.527 1.649 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.784 4.722 2.581 1.00 0.00 H +ATOM 273 CG PHE C 4 7.519 2.866 2.758 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.495 1.949 2.452 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.160 2.078 1.646 1.00 0.00 H +ATOM 276 CE1 PHE C 4 8.736 0.882 3.319 1.00 0.00 C +ATOM 277 HE1 PHE C 4 9.487 0.122 3.126 1.00 0.00 H +ATOM 278 CZ PHE C 4 7.949 0.676 4.423 1.00 0.00 C +ATOM 279 HZ PHE C 4 8.158 -0.171 4.994 1.00 0.00 H +ATOM 280 CE2 PHE C 4 6.922 1.583 4.753 1.00 0.00 C +ATOM 281 HE2 PHE C 4 6.273 1.426 5.654 1.00 0.00 H +ATOM 282 CD2 PHE C 4 6.725 2.651 3.859 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.994 3.438 4.062 1.00 0.00 H +ATOM 284 C PHE C 4 7.230 3.675 -0.724 1.00 0.00 C +ATOM 285 O PHE C 4 8.246 2.944 -0.758 1.00 0.00 O +ATOM 286 N PHE C 5 6.812 4.334 -1.844 1.00 0.00 N +ATOM 287 H PHE C 5 7.434 4.227 -2.683 1.00 0.00 H +ATOM 288 CA PHE C 5 5.490 5.072 -2.023 1.00 0.00 C +ATOM 289 HA PHE C 5 5.461 6.030 -1.390 1.00 0.00 H +ATOM 290 CB PHE C 5 5.268 5.512 -3.498 1.00 0.00 C +ATOM 291 HB2 PHE C 5 4.646 6.410 -3.476 1.00 0.00 H +ATOM 292 HB3 PHE C 5 6.289 5.901 -3.706 1.00 0.00 H +ATOM 293 CG PHE C 5 4.817 4.598 -4.638 1.00 0.00 C +ATOM 294 CD1 PHE C 5 3.729 5.032 -5.480 1.00 0.00 C +ATOM 295 HD1 PHE C 5 3.196 5.934 -5.293 1.00 0.00 H +ATOM 296 CE1 PHE C 5 3.461 4.285 -6.700 1.00 0.00 C +ATOM 297 HE1 PHE C 5 2.837 4.637 -7.571 1.00 0.00 H +ATOM 298 CZ PHE C 5 4.195 3.072 -6.973 1.00 0.00 C +ATOM 299 HZ PHE C 5 3.900 2.505 -7.867 1.00 0.00 H +ATOM 300 CE2 PHE C 5 5.164 2.634 -5.977 1.00 0.00 C +ATOM 301 HE2 PHE C 5 5.758 1.782 -6.285 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.442 3.409 -4.810 1.00 0.00 C +ATOM 303 HD2 PHE C 5 6.133 3.101 -4.035 1.00 0.00 H +ATOM 304 C PHE C 5 4.252 4.320 -1.562 1.00 0.00 C +ATOM 305 O PHE C 5 3.614 4.806 -0.624 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.931 3.235 -2.098 1.00 0.00 O TER 307 PHE C 5 ENDMDL MODEL 5 -ATOM 1 N LYS A 1 -5.888 -4.200 1.462 1.00 0.00 N -ATOM 2 H LYS A 1 -5.941 -4.843 0.682 1.00 0.00 H -ATOM 3 H2 LYS A 1 -6.145 -4.574 2.357 1.00 0.00 H -ATOM 4 H3 LYS A 1 -4.869 -3.999 1.556 1.00 0.00 H -ATOM 5 CA LYS A 1 -6.685 -2.962 1.232 1.00 0.00 C -ATOM 6 HA LYS A 1 -7.636 -3.122 0.752 1.00 0.00 H -ATOM 7 CB LYS A 1 -7.030 -2.215 2.515 1.00 0.00 C -ATOM 8 HB2 LYS A 1 -7.470 -2.901 3.264 1.00 0.00 H -ATOM 9 HB3 LYS A 1 -6.266 -1.648 2.888 1.00 0.00 H -ATOM 10 CG LYS A 1 -8.036 -1.040 2.283 1.00 0.00 C -ATOM 11 HG2 LYS A 1 -7.736 -0.386 1.452 1.00 0.00 H -ATOM 12 HG3 LYS A 1 -8.933 -1.589 1.905 1.00 0.00 H -ATOM 13 CD LYS A 1 -8.302 -0.329 3.621 1.00 0.00 C -ATOM 14 HD2 LYS A 1 -8.543 -1.046 4.392 1.00 0.00 H -ATOM 15 HD3 LYS A 1 -7.369 0.220 3.851 1.00 0.00 H -ATOM 16 CE LYS A 1 -9.626 0.556 3.410 1.00 0.00 C -ATOM 17 HE2 LYS A 1 -9.475 1.244 2.540 1.00 0.00 H -ATOM 18 HE3 LYS A 1 -10.350 -0.139 3.091 1.00 0.00 H -ATOM 19 NZ LYS A 1 -10.127 1.310 4.588 1.00 0.00 N -ATOM 20 HZ1 LYS A 1 -9.936 0.731 5.407 1.00 0.00 H -ATOM 21 HZ2 LYS A 1 -9.725 2.257 4.717 1.00 0.00 H -ATOM 22 HZ3 LYS A 1 -11.097 1.393 4.459 1.00 0.00 H -ATOM 23 C LYS A 1 -5.881 -2.076 0.316 1.00 0.00 C -ATOM 24 O LYS A 1 -4.718 -2.119 0.529 1.00 0.00 O -ATOM 25 N LYS A 2 -6.397 -1.284 -0.643 1.00 0.00 N -ATOM 26 H LYS A 2 -7.398 -1.179 -0.739 1.00 0.00 H -ATOM 27 CA LYS A 2 -5.543 -0.638 -1.670 1.00 0.00 C -ATOM 28 HA LYS A 2 -4.528 -0.656 -1.214 1.00 0.00 H -ATOM 29 CB LYS A 2 -5.341 -1.680 -2.883 1.00 0.00 C -ATOM 30 HB2 LYS A 2 -5.182 -2.657 -2.438 1.00 0.00 H -ATOM 31 HB3 LYS A 2 -6.280 -1.754 -3.394 1.00 0.00 H -ATOM 32 CG LYS A 2 -4.288 -1.468 -4.016 1.00 0.00 C -ATOM 33 HG2 LYS A 2 -4.419 -0.462 -4.422 1.00 0.00 H -ATOM 34 HG3 LYS A 2 -3.393 -1.378 -3.462 1.00 0.00 H -ATOM 35 CD LYS A 2 -4.371 -2.689 -4.981 1.00 0.00 C -ATOM 36 HD2 LYS A 2 -4.056 -3.550 -4.359 1.00 0.00 H -ATOM 37 HD3 LYS A 2 -5.424 -2.806 -5.227 1.00 0.00 H -ATOM 38 CE LYS A 2 -3.418 -2.682 -6.173 1.00 0.00 C -ATOM 39 HE2 LYS A 2 -3.709 -3.486 -6.890 1.00 0.00 H -ATOM 40 HE3 LYS A 2 -3.603 -1.704 -6.703 1.00 0.00 H -ATOM 41 NZ LYS A 2 -2.076 -2.929 -5.718 1.00 0.00 N -ATOM 42 HZ1 LYS A 2 -1.393 -2.992 -6.438 1.00 0.00 H -ATOM 43 HZ2 LYS A 2 -1.821 -2.128 -5.224 1.00 0.00 H -ATOM 44 HZ3 LYS A 2 -2.102 -3.749 -5.071 1.00 0.00 H -ATOM 45 C LYS A 2 -5.986 0.809 -2.189 1.00 0.00 C -ATOM 46 O LYS A 2 -7.158 1.018 -2.321 1.00 0.00 O -ATOM 47 N LYS A 3 -5.029 1.663 -2.399 1.00 0.00 N -ATOM 48 H LYS A 3 -4.110 1.335 -1.971 1.00 0.00 H -ATOM 49 CA LYS A 3 -4.964 2.780 -3.346 1.00 0.00 C -ATOM 50 HA LYS A 3 -5.717 2.703 -4.165 1.00 0.00 H -ATOM 51 CB LYS A 3 -5.445 4.026 -2.527 1.00 0.00 C -ATOM 52 HB2 LYS A 3 -5.353 4.930 -3.258 1.00 0.00 H -ATOM 53 HB3 LYS A 3 -6.480 3.848 -2.246 1.00 0.00 H -ATOM 54 CG LYS A 3 -4.622 4.438 -1.222 1.00 0.00 C -ATOM 55 HG2 LYS A 3 -4.790 3.763 -0.399 1.00 0.00 H -ATOM 56 HG3 LYS A 3 -3.530 4.412 -1.482 1.00 0.00 H -ATOM 57 CD LYS A 3 -5.097 5.823 -0.767 1.00 0.00 C -ATOM 58 HD2 LYS A 3 -5.261 6.443 -1.664 1.00 0.00 H -ATOM 59 HD3 LYS A 3 -6.002 5.710 -0.221 1.00 0.00 H -ATOM 60 CE LYS A 3 -4.035 6.511 0.091 1.00 0.00 C -ATOM 61 HE2 LYS A 3 -4.542 6.831 0.907 1.00 0.00 H -ATOM 62 HE3 LYS A 3 -3.183 5.843 0.444 1.00 0.00 H -ATOM 63 NZ LYS A 3 -3.318 7.697 -0.615 1.00 0.00 N -ATOM 64 HZ1 LYS A 3 -3.932 8.412 -0.909 1.00 0.00 H -ATOM 65 HZ2 LYS A 3 -2.580 7.965 0.025 1.00 0.00 H -ATOM 66 HZ3 LYS A 3 -2.687 7.344 -1.320 1.00 0.00 H -ATOM 67 C LYS A 3 -3.546 2.907 -3.966 1.00 0.00 C -ATOM 68 O LYS A 3 -2.944 1.877 -4.307 1.00 0.00 O -ATOM 69 N LYS A 4 -3.088 4.073 -4.282 1.00 0.00 N -ATOM 70 H LYS A 4 -3.646 4.872 -4.248 1.00 0.00 H -ATOM 71 CA LYS A 4 -1.635 4.295 -4.178 1.00 0.00 C -ATOM 72 HA LYS A 4 -1.249 3.338 -4.017 1.00 0.00 H -ATOM 73 CB LYS A 4 -1.028 4.966 -5.464 1.00 0.00 C -ATOM 74 HB2 LYS A 4 -1.405 4.384 -6.303 1.00 0.00 H -ATOM 75 HB3 LYS A 4 -1.516 5.968 -5.622 1.00 0.00 H -ATOM 76 CG LYS A 4 0.471 4.996 -5.445 1.00 0.00 C -ATOM 77 HG2 LYS A 4 0.742 4.027 -5.077 1.00 0.00 H -ATOM 78 HG3 LYS A 4 0.795 5.070 -6.497 1.00 0.00 H -ATOM 79 CD LYS A 4 1.164 6.011 -4.583 1.00 0.00 C -ATOM 80 HD2 LYS A 4 1.571 6.814 -5.235 1.00 0.00 H -ATOM 81 HD3 LYS A 4 0.464 6.512 -3.901 1.00 0.00 H -ATOM 82 CE LYS A 4 2.473 5.481 -3.920 1.00 0.00 C -ATOM 83 HE2 LYS A 4 2.239 4.511 -3.531 1.00 0.00 H -ATOM 84 HE3 LYS A 4 3.251 5.461 -4.701 1.00 0.00 H -ATOM 85 NZ LYS A 4 2.965 6.313 -2.675 1.00 0.00 N -ATOM 86 HZ1 LYS A 4 2.157 6.538 -2.094 1.00 0.00 H -ATOM 87 HZ2 LYS A 4 3.486 5.689 -2.120 1.00 0.00 H -ATOM 88 HZ3 LYS A 4 3.407 7.169 -3.009 1.00 0.00 H -ATOM 89 C LYS A 4 -1.419 5.091 -2.898 1.00 0.00 C -ATOM 90 O LYS A 4 -2.183 6.012 -2.656 1.00 0.00 O -ATOM 91 N LYS A 5 -0.601 4.637 -1.980 1.00 0.00 N -ATOM 92 H LYS A 5 0.088 3.902 -2.109 1.00 0.00 H -ATOM 93 CA LYS A 5 -0.533 5.182 -0.577 1.00 0.00 C -ATOM 94 HA LYS A 5 -1.539 5.260 -0.243 1.00 0.00 H -ATOM 95 CB LYS A 5 0.206 4.201 0.269 1.00 0.00 C -ATOM 96 HB2 LYS A 5 -0.141 3.140 0.217 1.00 0.00 H -ATOM 97 HB3 LYS A 5 1.201 4.125 0.013 1.00 0.00 H -ATOM 98 CG LYS A 5 0.009 4.636 1.813 1.00 0.00 C -ATOM 99 HG2 LYS A 5 0.056 5.743 1.915 1.00 0.00 H -ATOM 100 HG3 LYS A 5 -0.961 4.231 2.176 1.00 0.00 H -ATOM 101 CD LYS A 5 1.128 4.247 2.787 1.00 0.00 C -ATOM 102 HD2 LYS A 5 0.684 4.345 3.801 1.00 0.00 H -ATOM 103 HD3 LYS A 5 1.294 3.188 2.602 1.00 0.00 H -ATOM 104 CE LYS A 5 2.296 5.223 2.754 1.00 0.00 C -ATOM 105 HE2 LYS A 5 1.994 6.089 3.203 1.00 0.00 H -ATOM 106 HE3 LYS A 5 3.200 4.895 3.276 1.00 0.00 H -ATOM 107 NZ LYS A 5 2.689 5.661 1.356 1.00 0.00 N -ATOM 108 HZ1 LYS A 5 2.022 6.228 0.902 1.00 0.00 H -ATOM 109 HZ2 LYS A 5 3.478 6.270 1.350 1.00 0.00 H -ATOM 110 HZ3 LYS A 5 2.753 4.909 0.691 1.00 0.00 H -ATOM 111 C LYS A 5 0.066 6.569 -0.469 1.00 0.00 C -ATOM 112 O LYS A 5 1.321 6.583 -0.711 1.00 0.00 O -ATOM 113 OXT LYS A 5 -0.578 7.516 -0.108 1.00 0.00 O +ATOM 1 N LYS A 1 -12.314 -0.254 -2.544 1.00 0.00 N +ATOM 2 H LYS A 1 -12.602 -1.199 -2.928 1.00 0.00 H +ATOM 3 H2 LYS A 1 -12.954 0.394 -3.034 1.00 0.00 H +ATOM 4 H3 LYS A 1 -12.487 -0.113 -1.559 1.00 0.00 H +ATOM 5 CA LYS A 1 -10.936 0.116 -2.908 1.00 0.00 C +ATOM 6 HA LYS A 1 -10.897 -0.062 -4.000 1.00 0.00 H +ATOM 7 CB LYS A 1 -10.499 1.595 -2.573 1.00 0.00 C +ATOM 8 HB2 LYS A 1 -10.878 2.301 -3.317 1.00 0.00 H +ATOM 9 HB3 LYS A 1 -10.906 1.859 -1.592 1.00 0.00 H +ATOM 10 CG LYS A 1 -9.036 1.896 -2.668 1.00 0.00 C +ATOM 11 HG2 LYS A 1 -8.562 1.294 -1.991 1.00 0.00 H +ATOM 12 HG3 LYS A 1 -8.596 1.830 -3.694 1.00 0.00 H +ATOM 13 CD LYS A 1 -8.658 3.300 -2.217 1.00 0.00 C +ATOM 14 HD2 LYS A 1 -8.831 3.896 -3.115 1.00 0.00 H +ATOM 15 HD3 LYS A 1 -9.285 3.625 -1.428 1.00 0.00 H +ATOM 16 CE LYS A 1 -7.178 3.312 -1.878 1.00 0.00 C +ATOM 17 HE2 LYS A 1 -7.002 2.800 -0.920 1.00 0.00 H +ATOM 18 HE3 LYS A 1 -6.580 2.773 -2.593 1.00 0.00 H +ATOM 19 NZ LYS A 1 -6.653 4.682 -1.845 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -7.056 5.338 -1.150 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -5.690 4.600 -1.477 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -6.546 5.085 -2.789 1.00 0.00 H +ATOM 23 C LYS A 1 -10.021 -0.913 -2.213 1.00 0.00 C +ATOM 24 O LYS A 1 -10.056 -0.906 -0.972 1.00 0.00 O +ATOM 25 N LYS A 2 -9.231 -1.829 -2.858 1.00 0.00 N +ATOM 26 H LYS A 2 -9.320 -2.006 -3.826 1.00 0.00 H +ATOM 27 CA LYS A 2 -7.961 -2.181 -2.142 1.00 0.00 C +ATOM 28 HA LYS A 2 -8.224 -2.626 -1.162 1.00 0.00 H +ATOM 29 CB LYS A 2 -7.342 -3.271 -3.076 1.00 0.00 C +ATOM 30 HB2 LYS A 2 -7.993 -4.167 -3.023 1.00 0.00 H +ATOM 31 HB3 LYS A 2 -7.337 -2.951 -4.104 1.00 0.00 H +ATOM 32 CG LYS A 2 -5.908 -3.528 -2.578 1.00 0.00 C +ATOM 33 HG2 LYS A 2 -5.365 -2.606 -2.880 1.00 0.00 H +ATOM 34 HG3 LYS A 2 -5.894 -3.743 -1.510 1.00 0.00 H +ATOM 35 CD LYS A 2 -5.124 -4.695 -3.317 1.00 0.00 C +ATOM 36 HD2 LYS A 2 -5.304 -5.668 -2.904 1.00 0.00 H +ATOM 37 HD3 LYS A 2 -5.450 -4.838 -4.349 1.00 0.00 H +ATOM 38 CE LYS A 2 -3.567 -4.507 -3.201 1.00 0.00 C +ATOM 39 HE2 LYS A 2 -3.038 -5.426 -3.539 1.00 0.00 H +ATOM 40 HE3 LYS A 2 -3.423 -3.656 -3.880 1.00 0.00 H +ATOM 41 NZ LYS A 2 -3.204 -4.194 -1.806 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 -3.605 -4.808 -1.081 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 -2.189 -4.397 -1.662 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 -3.325 -3.270 -1.497 1.00 0.00 H +ATOM 45 C LYS A 2 -7.070 -0.955 -2.032 1.00 0.00 C +ATOM 46 O LYS A 2 -7.062 -0.156 -2.972 1.00 0.00 O +ATOM 47 N LYS A 3 -6.377 -0.799 -0.886 1.00 0.00 N +ATOM 48 H LYS A 3 -6.591 -1.428 -0.163 1.00 0.00 H +ATOM 49 CA LYS A 3 -5.226 0.056 -0.784 1.00 0.00 C +ATOM 50 HA LYS A 3 -5.476 1.078 -1.006 1.00 0.00 H +ATOM 51 CB LYS A 3 -4.796 0.136 0.736 1.00 0.00 C +ATOM 52 HB2 LYS A 3 -5.718 0.036 1.329 1.00 0.00 H +ATOM 53 HB3 LYS A 3 -4.193 -0.802 0.915 1.00 0.00 H +ATOM 54 CG LYS A 3 -4.046 1.403 1.227 1.00 0.00 C +ATOM 55 HG2 LYS A 3 -3.138 1.636 0.694 1.00 0.00 H +ATOM 56 HG3 LYS A 3 -4.795 2.113 1.039 1.00 0.00 H +ATOM 57 CD LYS A 3 -3.919 1.363 2.778 1.00 0.00 C +ATOM 58 HD2 LYS A 3 -4.934 1.404 3.080 1.00 0.00 H +ATOM 59 HD3 LYS A 3 -3.505 0.373 3.011 1.00 0.00 H +ATOM 60 CE LYS A 3 -2.993 2.323 3.511 1.00 0.00 C +ATOM 61 HE2 LYS A 3 -2.931 2.041 4.561 1.00 0.00 H +ATOM 62 HE3 LYS A 3 -1.918 2.259 3.181 1.00 0.00 H +ATOM 63 NZ LYS A 3 -3.526 3.687 3.490 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 -4.499 3.592 3.530 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 -3.228 4.230 4.220 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 -3.338 4.111 2.613 1.00 0.00 H +ATOM 67 C LYS A 3 -4.043 -0.457 -1.719 1.00 0.00 C +ATOM 68 O LYS A 3 -3.530 -1.517 -1.508 1.00 0.00 O +ATOM 69 N LYS A 4 -3.912 0.165 -2.867 1.00 0.00 N +ATOM 70 H LYS A 4 -4.807 0.465 -3.228 1.00 0.00 H +ATOM 71 CA LYS A 4 -2.856 1.155 -3.122 1.00 0.00 C +ATOM 72 HA LYS A 4 -1.935 0.862 -2.596 1.00 0.00 H +ATOM 73 CB LYS A 4 -2.500 1.419 -4.609 1.00 0.00 C +ATOM 74 HB2 LYS A 4 -2.518 0.500 -5.206 1.00 0.00 H +ATOM 75 HB3 LYS A 4 -3.166 2.108 -5.073 1.00 0.00 H +ATOM 76 CG LYS A 4 -1.175 2.147 -4.763 1.00 0.00 C +ATOM 77 HG2 LYS A 4 -1.222 2.678 -5.735 1.00 0.00 H +ATOM 78 HG3 LYS A 4 -1.065 2.872 -3.918 1.00 0.00 H +ATOM 79 CD LYS A 4 0.038 1.118 -4.808 1.00 0.00 C +ATOM 80 HD2 LYS A 4 0.135 0.470 -3.921 1.00 0.00 H +ATOM 81 HD3 LYS A 4 0.017 0.627 -5.812 1.00 0.00 H +ATOM 82 CE LYS A 4 1.276 1.943 -4.845 1.00 0.00 C +ATOM 83 HE2 LYS A 4 2.029 1.470 -5.469 1.00 0.00 H +ATOM 84 HE3 LYS A 4 0.962 2.834 -5.410 1.00 0.00 H +ATOM 85 NZ LYS A 4 1.804 2.243 -3.534 1.00 0.00 N +ATOM 86 HZ1 LYS A 4 2.192 1.438 -2.998 1.00 0.00 H +ATOM 87 HZ2 LYS A 4 2.603 2.908 -3.461 1.00 0.00 H +ATOM 88 HZ3 LYS A 4 1.113 2.633 -2.904 1.00 0.00 H +ATOM 89 C LYS A 4 -3.285 2.464 -2.471 1.00 0.00 C +ATOM 90 O LYS A 4 -4.494 2.777 -2.489 1.00 0.00 O +ATOM 91 N LYS A 5 -2.422 3.217 -1.875 1.00 0.00 N +ATOM 92 H LYS A 5 -1.497 2.827 -1.842 1.00 0.00 H +ATOM 93 CA LYS A 5 -2.543 4.512 -1.166 1.00 0.00 C +ATOM 94 HA LYS A 5 -1.615 4.528 -0.646 1.00 0.00 H +ATOM 95 CB LYS A 5 -2.724 5.715 -2.083 1.00 0.00 C +ATOM 96 HB2 LYS A 5 -3.067 5.470 -3.144 1.00 0.00 H +ATOM 97 HB3 LYS A 5 -3.398 6.454 -1.673 1.00 0.00 H +ATOM 98 CG LYS A 5 -1.286 6.358 -2.408 1.00 0.00 C +ATOM 99 HG2 LYS A 5 -0.583 5.606 -2.675 1.00 0.00 H +ATOM 100 HG3 LYS A 5 -1.376 7.109 -3.209 1.00 0.00 H +ATOM 101 CD LYS A 5 -0.703 7.064 -1.214 1.00 0.00 C +ATOM 102 HD2 LYS A 5 -1.175 8.044 -1.184 1.00 0.00 H +ATOM 103 HD3 LYS A 5 -0.977 6.535 -0.291 1.00 0.00 H +ATOM 104 CE LYS A 5 0.864 7.199 -1.251 1.00 0.00 C +ATOM 105 HE2 LYS A 5 1.124 6.946 -2.244 1.00 0.00 H +ATOM 106 HE3 LYS A 5 1.169 8.167 -0.968 1.00 0.00 H +ATOM 107 NZ LYS A 5 1.423 6.128 -0.475 1.00 0.00 N +ATOM 108 HZ1 LYS A 5 1.031 5.972 0.438 1.00 0.00 H +ATOM 109 HZ2 LYS A 5 1.257 5.271 -0.979 1.00 0.00 H +ATOM 110 HZ3 LYS A 5 2.424 6.026 -0.525 1.00 0.00 H +ATOM 111 C LYS A 5 -3.476 4.527 0.003 1.00 0.00 C +ATOM 112 O LYS A 5 -4.693 4.260 -0.210 1.00 0.00 O +ATOM 113 OXT LYS A 5 -2.906 4.614 1.116 1.00 0.00 O TER 114 LYS A 5 -ATOM 115 N MET B 1 3.405 -3.940 -1.267 1.00 0.00 N -ATOM 116 H MET B 1 2.685 -3.409 -0.795 1.00 0.00 H -ATOM 117 H2 MET B 1 3.550 -3.469 -2.147 1.00 0.00 H -ATOM 118 H3 MET B 1 4.271 -3.831 -0.837 1.00 0.00 H -ATOM 119 CA MET B 1 3.046 -5.307 -1.464 1.00 0.00 C -ATOM 120 HA MET B 1 3.811 -5.715 -2.113 1.00 0.00 H -ATOM 121 CB MET B 1 3.042 -6.078 -0.127 1.00 0.00 C -ATOM 122 HB2 MET B 1 2.845 -7.123 -0.235 1.00 0.00 H -ATOM 123 HB3 MET B 1 4.086 -6.067 0.137 1.00 0.00 H -ATOM 124 CG MET B 1 2.142 -5.537 1.020 1.00 0.00 C -ATOM 125 HG2 MET B 1 2.733 -5.455 1.938 1.00 0.00 H -ATOM 126 HG3 MET B 1 1.730 -4.589 0.725 1.00 0.00 H -ATOM 127 SD MET B 1 0.797 -6.684 1.391 1.00 0.00 S -ATOM 128 CE MET B 1 0.306 -6.200 3.093 1.00 0.00 C -ATOM 129 HE1 MET B 1 0.865 -5.306 3.392 1.00 0.00 H -ATOM 130 HE2 MET B 1 -0.740 -5.964 3.208 1.00 0.00 H -ATOM 131 HE3 MET B 1 0.566 -6.971 3.822 1.00 0.00 H -ATOM 132 C MET B 1 1.773 -5.374 -2.307 1.00 0.00 C -ATOM 133 O MET B 1 1.828 -4.730 -3.372 1.00 0.00 O -ATOM 134 N MET B 2 0.746 -6.108 -1.875 1.00 0.00 N -ATOM 135 H MET B 2 0.778 -6.873 -1.199 1.00 0.00 H -ATOM 136 CA MET B 2 -0.590 -5.877 -2.517 1.00 0.00 C -ATOM 137 HA MET B 2 -0.598 -6.209 -3.587 1.00 0.00 H -ATOM 138 CB MET B 2 -1.617 -6.866 -1.874 1.00 0.00 C -ATOM 139 HB2 MET B 2 -1.384 -7.787 -2.328 1.00 0.00 H -ATOM 140 HB3 MET B 2 -1.458 -6.843 -0.775 1.00 0.00 H -ATOM 141 CG MET B 2 -3.162 -6.595 -2.162 1.00 0.00 C -ATOM 142 HG2 MET B 2 -3.263 -6.371 -3.279 1.00 0.00 H -ATOM 143 HG3 MET B 2 -3.663 -7.596 -2.082 1.00 0.00 H -ATOM 144 SD MET B 2 -4.135 -5.402 -1.131 1.00 0.00 S -ATOM 145 CE MET B 2 -5.744 -5.863 -1.778 1.00 0.00 C -ATOM 146 HE1 MET B 2 -5.862 -6.921 -1.716 1.00 0.00 H -ATOM 147 HE2 MET B 2 -6.554 -5.498 -1.129 1.00 0.00 H -ATOM 148 HE3 MET B 2 -5.860 -5.591 -2.825 1.00 0.00 H -ATOM 149 C MET B 2 -0.978 -4.378 -2.292 1.00 0.00 C -ATOM 150 O MET B 2 -1.681 -3.771 -3.142 1.00 0.00 O -ATOM 151 N MET B 3 -0.469 -3.710 -1.256 1.00 0.00 N -ATOM 152 H MET B 3 0.008 -4.231 -0.511 1.00 0.00 H -ATOM 153 CA MET B 3 -0.749 -2.289 -0.978 1.00 0.00 C -ATOM 154 HA MET B 3 -1.129 -1.789 -1.856 1.00 0.00 H -ATOM 155 CB MET B 3 -1.896 -2.380 0.069 1.00 0.00 C -ATOM 156 HB2 MET B 3 -2.336 -1.388 0.343 1.00 0.00 H -ATOM 157 HB3 MET B 3 -2.762 -2.989 -0.340 1.00 0.00 H -ATOM 158 CG MET B 3 -1.410 -3.012 1.355 1.00 0.00 C -ATOM 159 HG2 MET B 3 -0.806 -3.894 1.190 1.00 0.00 H -ATOM 160 HG3 MET B 3 -0.778 -2.282 1.819 1.00 0.00 H -ATOM 161 SD MET B 3 -2.707 -3.375 2.556 1.00 0.00 S -ATOM 162 CE MET B 3 -1.869 -3.168 4.170 1.00 0.00 C -ATOM 163 HE1 MET B 3 -1.849 -2.082 4.469 1.00 0.00 H -ATOM 164 HE2 MET B 3 -2.456 -3.760 4.848 1.00 0.00 H -ATOM 165 HE3 MET B 3 -0.908 -3.618 4.197 1.00 0.00 H -ATOM 166 C MET B 3 0.581 -1.609 -0.509 1.00 0.00 C -ATOM 167 O MET B 3 1.405 -2.179 0.195 1.00 0.00 O -ATOM 168 N MET B 4 0.744 -0.264 -0.760 1.00 0.00 N -ATOM 169 H MET B 4 1.556 0.146 -0.413 1.00 0.00 H -ATOM 170 CA MET B 4 -0.162 0.722 -1.382 1.00 0.00 C -ATOM 171 HA MET B 4 0.465 1.555 -1.193 1.00 0.00 H -ATOM 172 CB MET B 4 -0.556 0.489 -2.899 1.00 0.00 C -ATOM 173 HB2 MET B 4 -1.496 -0.030 -3.149 1.00 0.00 H -ATOM 174 HB3 MET B 4 -0.715 1.455 -3.292 1.00 0.00 H -ATOM 175 CG MET B 4 0.511 -0.006 -3.813 1.00 0.00 C -ATOM 176 HG2 MET B 4 0.296 0.641 -4.692 1.00 0.00 H -ATOM 177 HG3 MET B 4 1.495 0.304 -3.438 1.00 0.00 H -ATOM 178 SD MET B 4 0.586 -1.739 -4.410 1.00 0.00 S -ATOM 179 CE MET B 4 2.306 -1.630 -5.088 1.00 0.00 C -ATOM 180 HE1 MET B 4 3.004 -1.200 -4.366 1.00 0.00 H -ATOM 181 HE2 MET B 4 2.512 -2.649 -5.418 1.00 0.00 H -ATOM 182 HE3 MET B 4 2.141 -0.968 -5.931 1.00 0.00 H -ATOM 183 C MET B 4 -1.409 1.017 -0.577 1.00 0.00 C -ATOM 184 O MET B 4 -2.427 1.545 -1.043 1.00 0.00 O -ATOM 185 N MET B 5 -1.315 0.921 0.744 1.00 0.00 N -ATOM 186 H MET B 5 -0.566 0.362 1.177 1.00 0.00 H -ATOM 187 CA MET B 5 -2.252 1.344 1.844 1.00 0.00 C -ATOM 188 HA MET B 5 -2.273 2.398 1.846 1.00 0.00 H -ATOM 189 CB MET B 5 -3.701 0.823 1.679 1.00 0.00 C -ATOM 190 HB2 MET B 5 -3.892 0.765 0.605 1.00 0.00 H -ATOM 191 HB3 MET B 5 -3.886 -0.171 2.186 1.00 0.00 H -ATOM 192 CG MET B 5 -4.637 1.900 2.219 1.00 0.00 C -ATOM 193 HG2 MET B 5 -4.599 2.010 3.295 1.00 0.00 H -ATOM 194 HG3 MET B 5 -4.271 2.885 1.768 1.00 0.00 H -ATOM 195 SD MET B 5 -6.249 1.729 1.590 1.00 0.00 S -ATOM 196 CE MET B 5 -6.983 3.100 2.581 1.00 0.00 C -ATOM 197 HE1 MET B 5 -6.456 4.024 2.322 1.00 0.00 H -ATOM 198 HE2 MET B 5 -7.988 3.107 2.233 1.00 0.00 H -ATOM 199 HE3 MET B 5 -7.133 2.795 3.590 1.00 0.00 H -ATOM 200 C MET B 5 -1.578 1.110 3.161 1.00 0.00 C -ATOM 201 O MET B 5 -0.287 1.085 3.126 1.00 0.00 O -ATOM 202 OXT MET B 5 -2.246 1.081 4.230 1.00 0.00 O +ATOM 115 N MET B 1 2.287 -5.663 4.324 1.00 0.00 N +ATOM 116 H MET B 1 2.908 -5.697 5.115 1.00 0.00 H +ATOM 117 H2 MET B 1 2.285 -4.630 4.170 1.00 0.00 H +ATOM 118 H3 MET B 1 2.721 -6.202 3.639 1.00 0.00 H +ATOM 119 CA MET B 1 0.962 -6.196 4.696 1.00 0.00 C +ATOM 120 HA MET B 1 1.084 -7.098 5.245 1.00 0.00 H +ATOM 121 CB MET B 1 0.164 -5.187 5.535 1.00 0.00 C +ATOM 122 HB2 MET B 1 0.117 -4.289 4.878 1.00 0.00 H +ATOM 123 HB3 MET B 1 -0.859 -5.371 5.729 1.00 0.00 H +ATOM 124 CG MET B 1 0.835 -4.943 6.919 1.00 0.00 C +ATOM 125 HG2 MET B 1 0.470 -5.736 7.540 1.00 0.00 H +ATOM 126 HG3 MET B 1 1.909 -4.870 6.877 1.00 0.00 H +ATOM 127 SD MET B 1 0.170 -3.408 7.662 1.00 0.00 S +ATOM 128 CE MET B 1 1.481 -2.304 7.239 1.00 0.00 C +ATOM 129 HE1 MET B 1 1.188 -2.084 6.188 1.00 0.00 H +ATOM 130 HE2 MET B 1 1.313 -1.305 7.719 1.00 0.00 H +ATOM 131 HE3 MET B 1 2.474 -2.725 7.340 1.00 0.00 H +ATOM 132 C MET B 1 0.311 -6.430 3.362 1.00 0.00 C +ATOM 133 O MET B 1 0.906 -6.156 2.322 1.00 0.00 O +ATOM 134 N MET B 2 -0.975 -6.814 3.333 1.00 0.00 N +ATOM 135 H MET B 2 -1.306 -7.133 4.215 1.00 0.00 H +ATOM 136 CA MET B 2 -1.904 -6.545 2.207 1.00 0.00 C +ATOM 137 HA MET B 2 -1.645 -7.231 1.466 1.00 0.00 H +ATOM 138 CB MET B 2 -3.325 -6.855 2.699 1.00 0.00 C +ATOM 139 HB2 MET B 2 -3.455 -7.902 2.756 1.00 0.00 H +ATOM 140 HB3 MET B 2 -3.324 -6.533 3.726 1.00 0.00 H +ATOM 141 CG MET B 2 -4.482 -6.312 1.858 1.00 0.00 C +ATOM 142 HG2 MET B 2 -5.371 -6.801 2.254 1.00 0.00 H +ATOM 143 HG3 MET B 2 -4.625 -5.296 2.109 1.00 0.00 H +ATOM 144 SD MET B 2 -4.654 -6.528 0.057 1.00 0.00 S +ATOM 145 CE MET B 2 -3.604 -8.067 -0.275 1.00 0.00 C +ATOM 146 HE1 MET B 2 -3.764 -8.833 0.483 1.00 0.00 H +ATOM 147 HE2 MET B 2 -3.890 -8.418 -1.236 1.00 0.00 H +ATOM 148 HE3 MET B 2 -2.604 -7.712 -0.385 1.00 0.00 H +ATOM 149 C MET B 2 -1.794 -5.095 1.727 1.00 0.00 C +ATOM 150 O MET B 2 -1.733 -4.826 0.520 1.00 0.00 O +ATOM 151 N MET B 3 -1.638 -4.149 2.636 1.00 0.00 N +ATOM 152 H MET B 3 -1.824 -4.407 3.606 1.00 0.00 H +ATOM 153 CA MET B 3 -1.135 -2.769 2.352 1.00 0.00 C +ATOM 154 HA MET B 3 -1.698 -2.385 1.504 1.00 0.00 H +ATOM 155 CB MET B 3 -1.588 -1.959 3.611 1.00 0.00 C +ATOM 156 HB2 MET B 3 -2.686 -1.911 3.596 1.00 0.00 H +ATOM 157 HB3 MET B 3 -1.294 -2.563 4.420 1.00 0.00 H +ATOM 158 CG MET B 3 -1.034 -0.633 3.896 1.00 0.00 C +ATOM 159 HG2 MET B 3 0.036 -0.842 3.978 1.00 0.00 H +ATOM 160 HG3 MET B 3 -1.264 0.153 3.124 1.00 0.00 H +ATOM 161 SD MET B 3 -1.550 -0.103 5.590 1.00 0.00 S +ATOM 162 CE MET B 3 -0.292 0.979 6.180 1.00 0.00 C +ATOM 163 HE1 MET B 3 0.325 1.342 5.381 1.00 0.00 H +ATOM 164 HE2 MET B 3 -0.664 1.901 6.627 1.00 0.00 H +ATOM 165 HE3 MET B 3 0.370 0.434 6.891 1.00 0.00 H +ATOM 166 C MET B 3 0.453 -2.783 2.167 1.00 0.00 C +ATOM 167 O MET B 3 1.099 -3.292 3.070 1.00 0.00 O +ATOM 168 N MET B 4 1.024 -2.156 1.093 1.00 0.00 N +ATOM 169 H MET B 4 2.004 -2.142 1.119 1.00 0.00 H +ATOM 170 CA MET B 4 0.348 -1.429 0.043 1.00 0.00 C +ATOM 171 HA MET B 4 1.088 -0.950 -0.589 1.00 0.00 H +ATOM 172 CB MET B 4 -0.325 -2.399 -0.920 1.00 0.00 C +ATOM 173 HB2 MET B 4 0.216 -3.364 -0.977 1.00 0.00 H +ATOM 174 HB3 MET B 4 -1.352 -2.552 -0.673 1.00 0.00 H +ATOM 175 CG MET B 4 -0.320 -1.756 -2.330 1.00 0.00 C +ATOM 176 HG2 MET B 4 -0.882 -0.857 -2.137 1.00 0.00 H +ATOM 177 HG3 MET B 4 0.713 -1.550 -2.555 1.00 0.00 H +ATOM 178 SD MET B 4 -0.971 -2.684 -3.722 1.00 0.00 S +ATOM 179 CE MET B 4 0.302 -3.949 -4.056 1.00 0.00 C +ATOM 180 HE1 MET B 4 0.531 -4.323 -3.082 1.00 0.00 H +ATOM 181 HE2 MET B 4 -0.131 -4.736 -4.697 1.00 0.00 H +ATOM 182 HE3 MET B 4 1.185 -3.553 -4.607 1.00 0.00 H +ATOM 183 C MET B 4 -0.389 -0.184 0.535 1.00 0.00 C +ATOM 184 O MET B 4 -1.604 -0.292 0.514 1.00 0.00 O +ATOM 185 N MET B 5 0.308 0.826 1.037 1.00 0.00 N +ATOM 186 H MET B 5 1.238 0.660 1.444 1.00 0.00 H +ATOM 187 CA MET B 5 0.053 2.241 0.697 1.00 0.00 C +ATOM 188 HA MET B 5 -1.011 2.471 0.774 1.00 0.00 H +ATOM 189 CB MET B 5 0.773 3.254 1.681 1.00 0.00 C +ATOM 190 HB2 MET B 5 1.869 3.269 1.482 1.00 0.00 H +ATOM 191 HB3 MET B 5 0.472 4.238 1.527 1.00 0.00 H +ATOM 192 CG MET B 5 0.554 2.874 3.206 1.00 0.00 C +ATOM 193 HG2 MET B 5 0.037 1.959 3.306 1.00 0.00 H +ATOM 194 HG3 MET B 5 1.555 2.710 3.585 1.00 0.00 H +ATOM 195 SD MET B 5 -0.285 4.195 4.223 1.00 0.00 S +ATOM 196 CE MET B 5 1.006 5.395 4.368 1.00 0.00 C +ATOM 197 HE1 MET B 5 1.038 5.635 3.283 1.00 0.00 H +ATOM 198 HE2 MET B 5 0.626 6.223 5.000 1.00 0.00 H +ATOM 199 HE3 MET B 5 1.992 4.991 4.669 1.00 0.00 H +ATOM 200 C MET B 5 0.248 2.579 -0.755 1.00 0.00 C +ATOM 201 O MET B 5 -0.068 1.776 -1.606 1.00 0.00 O +ATOM 202 OXT MET B 5 0.743 3.694 -1.099 1.00 0.00 O TER 203 MET B 5 -ATOM 204 N PHE C 1 -0.817 1.037 6.317 1.00 0.00 N -ATOM 205 H PHE C 1 -0.933 1.998 5.960 1.00 0.00 H -ATOM 206 H2 PHE C 1 -1.186 0.978 7.235 1.00 0.00 H -ATOM 207 H3 PHE C 1 -1.516 0.611 5.702 1.00 0.00 H -ATOM 208 CA PHE C 1 0.461 0.417 6.128 1.00 0.00 C -ATOM 209 HA PHE C 1 0.753 0.587 5.060 1.00 0.00 H -ATOM 210 CB PHE C 1 1.517 1.021 7.091 1.00 0.00 C -ATOM 211 HB2 PHE C 1 1.043 1.078 8.103 1.00 0.00 H -ATOM 212 HB3 PHE C 1 2.290 0.267 7.158 1.00 0.00 H -ATOM 213 CG PHE C 1 2.034 2.445 6.676 1.00 0.00 C -ATOM 214 CD1 PHE C 1 1.169 3.492 7.017 1.00 0.00 C -ATOM 215 HD1 PHE C 1 0.255 3.313 7.551 1.00 0.00 H -ATOM 216 CE1 PHE C 1 1.492 4.848 6.629 1.00 0.00 C -ATOM 217 HE1 PHE C 1 0.886 5.652 6.856 1.00 0.00 H -ATOM 218 CZ PHE C 1 2.772 5.045 6.045 1.00 0.00 C -ATOM 219 HZ PHE C 1 3.083 6.001 5.895 1.00 0.00 H -ATOM 220 CE2 PHE C 1 3.596 4.012 5.614 1.00 0.00 C -ATOM 221 HE2 PHE C 1 4.532 4.143 5.131 1.00 0.00 H -ATOM 222 CD2 PHE C 1 3.264 2.700 6.000 1.00 0.00 C -ATOM 223 HD2 PHE C 1 4.001 1.955 5.815 1.00 0.00 H -ATOM 224 C PHE C 1 0.327 -1.068 6.339 1.00 0.00 C -ATOM 225 O PHE C 1 -0.695 -1.454 6.913 1.00 0.00 O -ATOM 226 N PHE C 2 1.330 -1.910 6.071 1.00 0.00 N -ATOM 227 H PHE C 2 1.118 -2.872 6.276 1.00 0.00 H -ATOM 228 CA PHE C 2 2.406 -1.631 5.125 1.00 0.00 C -ATOM 229 HA PHE C 2 2.590 -0.575 5.238 1.00 0.00 H -ATOM 230 CB PHE C 2 3.533 -2.559 5.521 1.00 0.00 C -ATOM 231 HB2 PHE C 2 4.462 -2.227 5.110 1.00 0.00 H -ATOM 232 HB3 PHE C 2 3.571 -2.470 6.554 1.00 0.00 H -ATOM 233 CG PHE C 2 3.298 -4.029 5.305 1.00 0.00 C -ATOM 234 CD1 PHE C 2 3.945 -4.608 4.198 1.00 0.00 C -ATOM 235 HD1 PHE C 2 4.594 -3.994 3.598 1.00 0.00 H -ATOM 236 CE1 PHE C 2 3.906 -6.005 3.947 1.00 0.00 C -ATOM 237 HE1 PHE C 2 4.349 -6.504 3.099 1.00 0.00 H -ATOM 238 CZ PHE C 2 3.258 -6.831 4.819 1.00 0.00 C -ATOM 239 HZ PHE C 2 3.220 -7.904 4.671 1.00 0.00 H -ATOM 240 CE2 PHE C 2 2.495 -6.241 5.864 1.00 0.00 C -ATOM 241 HE2 PHE C 2 2.085 -6.899 6.581 1.00 0.00 H -ATOM 242 CD2 PHE C 2 2.594 -4.840 6.143 1.00 0.00 C -ATOM 243 HD2 PHE C 2 2.004 -4.494 6.993 1.00 0.00 H -ATOM 244 C PHE C 2 1.837 -1.803 3.647 1.00 0.00 C -ATOM 245 O PHE C 2 1.105 -2.751 3.375 1.00 0.00 O -ATOM 246 N PHE C 3 2.075 -0.992 2.655 1.00 0.00 N -ATOM 247 H PHE C 3 1.470 -1.228 1.910 1.00 0.00 H -ATOM 248 CA PHE C 3 3.177 -0.158 2.244 1.00 0.00 C -ATOM 249 HA PHE C 3 2.656 0.579 1.584 1.00 0.00 H -ATOM 250 CB PHE C 3 3.730 0.655 3.426 1.00 0.00 C -ATOM 251 HB2 PHE C 3 2.869 1.251 3.807 1.00 0.00 H -ATOM 252 HB3 PHE C 3 4.143 0.003 4.115 1.00 0.00 H -ATOM 253 CG PHE C 3 4.749 1.679 3.032 1.00 0.00 C -ATOM 254 CD1 PHE C 3 4.516 2.649 2.032 1.00 0.00 C -ATOM 255 HD1 PHE C 3 3.615 2.835 1.587 1.00 0.00 H -ATOM 256 CE1 PHE C 3 5.600 3.301 1.422 1.00 0.00 C -ATOM 257 HE1 PHE C 3 5.439 3.850 0.485 1.00 0.00 H -ATOM 258 CZ PHE C 3 6.924 3.067 1.876 1.00 0.00 C -ATOM 259 HZ PHE C 3 7.676 3.705 1.460 1.00 0.00 H -ATOM 260 CE2 PHE C 3 7.185 2.188 2.983 1.00 0.00 C -ATOM 261 HE2 PHE C 3 8.200 2.081 3.328 1.00 0.00 H -ATOM 262 CD2 PHE C 3 6.048 1.495 3.499 1.00 0.00 C -ATOM 263 HD2 PHE C 3 6.255 0.995 4.414 1.00 0.00 H -ATOM 264 C PHE C 3 4.173 -0.866 1.301 1.00 0.00 C -ATOM 265 O PHE C 3 4.201 -2.075 1.190 1.00 0.00 O -ATOM 266 N PHE C 4 4.944 -0.111 0.525 1.00 0.00 N -ATOM 267 H PHE C 4 4.998 0.857 0.808 1.00 0.00 H -ATOM 268 CA PHE C 4 5.450 -0.299 -0.823 1.00 0.00 C -ATOM 269 HA PHE C 4 6.127 0.469 -1.118 1.00 0.00 H -ATOM 270 CB PHE C 4 6.388 -1.475 -0.951 1.00 0.00 C -ATOM 271 HB2 PHE C 4 5.823 -2.389 -1.097 1.00 0.00 H -ATOM 272 HB3 PHE C 4 6.925 -1.296 -1.814 1.00 0.00 H -ATOM 273 CG PHE C 4 7.296 -1.671 0.301 1.00 0.00 C -ATOM 274 CD1 PHE C 4 8.209 -0.690 0.734 1.00 0.00 C -ATOM 275 HD1 PHE C 4 8.320 0.240 0.169 1.00 0.00 H -ATOM 276 CE1 PHE C 4 8.891 -0.820 1.931 1.00 0.00 C -ATOM 277 HE1 PHE C 4 9.647 -0.091 2.247 1.00 0.00 H -ATOM 278 CZ PHE C 4 8.717 -2.010 2.664 1.00 0.00 C -ATOM 279 HZ PHE C 4 9.312 -2.191 3.556 1.00 0.00 H -ATOM 280 CE2 PHE C 4 7.803 -3.023 2.211 1.00 0.00 C -ATOM 281 HE2 PHE C 4 7.609 -3.939 2.741 1.00 0.00 H -ATOM 282 CD2 PHE C 4 7.144 -2.793 1.020 1.00 0.00 C -ATOM 283 HD2 PHE C 4 6.492 -3.497 0.643 1.00 0.00 H -ATOM 284 C PHE C 4 4.281 -0.330 -1.797 1.00 0.00 C -ATOM 285 O PHE C 4 3.779 -1.372 -2.168 1.00 0.00 O -ATOM 286 N PHE C 5 3.837 0.858 -2.289 1.00 0.00 N -ATOM 287 H PHE C 5 3.178 0.839 -3.032 1.00 0.00 H -ATOM 288 CA PHE C 5 4.354 2.152 -2.008 1.00 0.00 C -ATOM 289 HA PHE C 5 5.126 2.184 -1.263 1.00 0.00 H -ATOM 290 CB PHE C 5 5.038 2.702 -3.212 1.00 0.00 C -ATOM 291 HB2 PHE C 5 4.330 2.945 -3.915 1.00 0.00 H -ATOM 292 HB3 PHE C 5 5.448 3.656 -2.929 1.00 0.00 H -ATOM 293 CG PHE C 5 6.187 1.864 -3.703 1.00 0.00 C -ATOM 294 CD1 PHE C 5 7.481 2.011 -3.133 1.00 0.00 C -ATOM 295 HD1 PHE C 5 7.606 2.746 -2.426 1.00 0.00 H -ATOM 296 CE1 PHE C 5 8.542 1.284 -3.728 1.00 0.00 C -ATOM 297 HE1 PHE C 5 9.553 1.349 -3.384 1.00 0.00 H -ATOM 298 CZ PHE C 5 8.266 0.375 -4.778 1.00 0.00 C -ATOM 299 HZ PHE C 5 9.013 -0.244 -5.179 1.00 0.00 H -ATOM 300 CE2 PHE C 5 6.975 0.293 -5.310 1.00 0.00 C -ATOM 301 HE2 PHE C 5 6.819 -0.283 -6.170 1.00 0.00 H -ATOM 302 CD2 PHE C 5 5.923 1.053 -4.776 1.00 0.00 C -ATOM 303 HD2 PHE C 5 4.948 0.944 -5.192 1.00 0.00 H -ATOM 304 C PHE C 5 3.232 3.083 -1.557 1.00 0.00 C -ATOM 305 O PHE C 5 2.121 2.942 -2.104 1.00 0.00 O -ATOM 306 OXT PHE C 5 3.480 4.003 -0.780 1.00 0.00 O +ATOM 204 N PHE C 1 8.771 0.176 -1.164 1.00 0.00 N +ATOM 205 H PHE C 1 9.136 0.977 -1.706 1.00 0.00 H +ATOM 206 H2 PHE C 1 9.528 -0.218 -0.627 1.00 0.00 H +ATOM 207 H3 PHE C 1 8.111 0.597 -0.539 1.00 0.00 H +ATOM 208 CA PHE C 1 8.086 -0.868 -1.997 1.00 0.00 C +ATOM 209 HA PHE C 1 8.758 -1.268 -2.764 1.00 0.00 H +ATOM 210 CB PHE C 1 7.522 -2.012 -1.137 1.00 0.00 C +ATOM 211 HB2 PHE C 1 6.579 -1.705 -0.750 1.00 0.00 H +ATOM 212 HB3 PHE C 1 7.307 -2.875 -1.761 1.00 0.00 H +ATOM 213 CG PHE C 1 8.417 -2.437 0.067 1.00 0.00 C +ATOM 214 CD1 PHE C 1 7.867 -2.268 1.361 1.00 0.00 C +ATOM 215 HD1 PHE C 1 6.848 -1.892 1.488 1.00 0.00 H +ATOM 216 CE1 PHE C 1 8.630 -2.608 2.501 1.00 0.00 C +ATOM 217 HE1 PHE C 1 8.204 -2.619 3.492 1.00 0.00 H +ATOM 218 CZ PHE C 1 9.879 -3.028 2.296 1.00 0.00 C +ATOM 219 HZ PHE C 1 10.427 -3.267 3.168 1.00 0.00 H +ATOM 220 CE2 PHE C 1 10.475 -3.197 1.058 1.00 0.00 C +ATOM 221 HE2 PHE C 1 11.475 -3.521 0.932 1.00 0.00 H +ATOM 222 CD2 PHE C 1 9.739 -2.886 -0.089 1.00 0.00 C +ATOM 223 HD2 PHE C 1 10.175 -2.996 -1.042 1.00 0.00 H +ATOM 224 C PHE C 1 6.887 -0.295 -2.759 1.00 0.00 C +ATOM 225 O PHE C 1 6.860 0.964 -2.900 1.00 0.00 O +ATOM 226 N PHE C 2 5.892 -1.100 -3.174 1.00 0.00 N +ATOM 227 H PHE C 2 6.043 -2.069 -3.175 1.00 0.00 H +ATOM 228 CA PHE C 2 4.580 -0.555 -3.462 1.00 0.00 C +ATOM 229 HA PHE C 2 4.688 0.338 -4.106 1.00 0.00 H +ATOM 230 CB PHE C 2 3.796 -1.703 -4.128 1.00 0.00 C +ATOM 231 HB2 PHE C 2 2.782 -1.354 -4.251 1.00 0.00 H +ATOM 232 HB3 PHE C 2 4.200 -1.806 -5.161 1.00 0.00 H +ATOM 233 CG PHE C 2 3.637 -3.021 -3.398 1.00 0.00 C +ATOM 234 CD1 PHE C 2 2.998 -3.092 -2.118 1.00 0.00 C +ATOM 235 HD1 PHE C 2 2.459 -2.293 -1.638 1.00 0.00 H +ATOM 236 CE1 PHE C 2 3.054 -4.286 -1.382 1.00 0.00 C +ATOM 237 HE1 PHE C 2 2.673 -4.222 -0.356 1.00 0.00 H +ATOM 238 CZ PHE C 2 3.641 -5.441 -1.851 1.00 0.00 C +ATOM 239 HZ PHE C 2 3.579 -6.333 -1.223 1.00 0.00 H +ATOM 240 CE2 PHE C 2 4.047 -5.464 -3.215 1.00 0.00 C +ATOM 241 HE2 PHE C 2 4.274 -6.397 -3.594 1.00 0.00 H +ATOM 242 CD2 PHE C 2 4.068 -4.256 -3.953 1.00 0.00 C +ATOM 243 HD2 PHE C 2 4.405 -4.227 -4.960 1.00 0.00 H +ATOM 244 C PHE C 2 3.824 -0.004 -2.227 1.00 0.00 C +ATOM 245 O PHE C 2 2.555 -0.046 -2.189 1.00 0.00 O +ATOM 246 N PHE C 3 4.541 0.459 -1.252 1.00 0.00 N +ATOM 247 H PHE C 3 5.387 0.790 -1.563 1.00 0.00 H +ATOM 248 CA PHE C 3 4.147 0.891 0.149 1.00 0.00 C +ATOM 249 HA PHE C 3 3.220 1.522 0.155 1.00 0.00 H +ATOM 250 CB PHE C 3 3.996 -0.439 0.904 1.00 0.00 C +ATOM 251 HB2 PHE C 3 3.245 -0.986 0.471 1.00 0.00 H +ATOM 252 HB3 PHE C 3 4.846 -0.971 0.686 1.00 0.00 H +ATOM 253 CG PHE C 3 3.772 -0.332 2.386 1.00 0.00 C +ATOM 254 CD1 PHE C 3 3.988 -1.466 3.198 1.00 0.00 C +ATOM 255 HD1 PHE C 3 4.253 -2.461 2.710 1.00 0.00 H +ATOM 256 CE1 PHE C 3 3.764 -1.506 4.553 1.00 0.00 C +ATOM 257 HE1 PHE C 3 4.092 -2.393 5.130 1.00 0.00 H +ATOM 258 CZ PHE C 3 3.399 -0.298 5.176 1.00 0.00 C +ATOM 259 HZ PHE C 3 3.300 -0.277 6.268 1.00 0.00 H +ATOM 260 CE2 PHE C 3 3.109 0.862 4.469 1.00 0.00 C +ATOM 261 HE2 PHE C 3 2.920 1.736 5.132 1.00 0.00 H +ATOM 262 CD2 PHE C 3 3.409 0.841 3.065 1.00 0.00 C +ATOM 263 HD2 PHE C 3 3.359 1.773 2.547 1.00 0.00 H +ATOM 264 C PHE C 3 5.433 1.658 0.565 1.00 0.00 C +ATOM 265 O PHE C 3 6.493 0.986 0.552 1.00 0.00 O +ATOM 266 N PHE C 4 5.330 2.949 0.763 1.00 0.00 N +ATOM 267 H PHE C 4 4.410 3.272 0.518 1.00 0.00 H +ATOM 268 CA PHE C 4 6.454 3.923 0.669 1.00 0.00 C +ATOM 269 HA PHE C 4 6.029 4.908 0.675 1.00 0.00 H +ATOM 270 CB PHE C 4 7.282 4.049 1.982 1.00 0.00 C +ATOM 271 HB2 PHE C 4 8.080 4.740 1.766 1.00 0.00 H +ATOM 272 HB3 PHE C 4 6.676 4.541 2.800 1.00 0.00 H +ATOM 273 CG PHE C 4 7.668 2.718 2.736 1.00 0.00 C +ATOM 274 CD1 PHE C 4 8.838 1.979 2.515 1.00 0.00 C +ATOM 275 HD1 PHE C 4 9.550 2.390 1.840 1.00 0.00 H +ATOM 276 CE1 PHE C 4 9.088 0.817 3.232 1.00 0.00 C +ATOM 277 HE1 PHE C 4 10.044 0.291 3.266 1.00 0.00 H +ATOM 278 CZ PHE C 4 8.051 0.329 4.060 1.00 0.00 C +ATOM 279 HZ PHE C 4 8.144 -0.596 4.600 1.00 0.00 H +ATOM 280 CE2 PHE C 4 6.885 1.079 4.303 1.00 0.00 C +ATOM 281 HE2 PHE C 4 6.136 0.656 4.925 1.00 0.00 H +ATOM 282 CD2 PHE C 4 6.719 2.220 3.644 1.00 0.00 C +ATOM 283 HD2 PHE C 4 5.753 2.725 3.780 1.00 0.00 H +ATOM 284 C PHE C 4 7.284 3.705 -0.625 1.00 0.00 C +ATOM 285 O PHE C 4 8.325 3.031 -0.665 1.00 0.00 O +ATOM 286 N PHE C 5 6.731 4.079 -1.769 1.00 0.00 N +ATOM 287 H PHE C 5 7.233 3.726 -2.626 1.00 0.00 H +ATOM 288 CA PHE C 5 5.586 4.956 -1.992 1.00 0.00 C +ATOM 289 HA PHE C 5 5.879 5.830 -1.422 1.00 0.00 H +ATOM 290 CB PHE C 5 5.636 5.392 -3.470 1.00 0.00 C +ATOM 291 HB2 PHE C 5 5.252 6.389 -3.332 1.00 0.00 H +ATOM 292 HB3 PHE C 5 6.713 5.555 -3.727 1.00 0.00 H +ATOM 293 CG PHE C 5 4.827 4.563 -4.462 1.00 0.00 C +ATOM 294 CD1 PHE C 5 3.754 5.147 -5.192 1.00 0.00 C +ATOM 295 HD1 PHE C 5 3.574 6.200 -5.037 1.00 0.00 H +ATOM 296 CE1 PHE C 5 3.116 4.450 -6.277 1.00 0.00 C +ATOM 297 HE1 PHE C 5 2.180 4.854 -6.719 1.00 0.00 H +ATOM 298 CZ PHE C 5 3.470 3.077 -6.486 1.00 0.00 C +ATOM 299 HZ PHE C 5 2.943 2.587 -7.267 1.00 0.00 H +ATOM 300 CE2 PHE C 5 4.613 2.529 -5.772 1.00 0.00 C +ATOM 301 HE2 PHE C 5 4.971 1.547 -6.017 1.00 0.00 H +ATOM 302 CD2 PHE C 5 5.221 3.276 -4.704 1.00 0.00 C +ATOM 303 HD2 PHE C 5 6.074 2.911 -4.129 1.00 0.00 H +ATOM 304 C PHE C 5 4.214 4.307 -1.593 1.00 0.00 C +ATOM 305 O PHE C 5 3.654 4.818 -0.656 1.00 0.00 O +ATOM 306 OXT PHE C 5 3.838 3.272 -2.142 1.00 0.00 O TER 307 PHE C 5 ENDMDL END diff --git a/amber/test/cases/protein.06/test.json b/amber/test/cases/protein.06/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.06/test.json +++ b/amber/test/cases/protein.06/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.06/test.pdb b/amber/test/cases/protein.06/test.pdb index fa3b8595..112142ec 100644 --- a/amber/test/cases/protein.06/test.pdb +++ b/amber/test/cases/protein.06/test.pdb @@ -1,1047 +1,1047 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N PRO A 1 2.091 1.320 2.077 1.00 0.00 N -ATOM 2 H2 PRO A 1 1.837 0.327 2.271 1.00 0.00 H -ATOM 3 H3 PRO A 1 2.253 1.449 3.044 1.00 0.00 H -ATOM 4 CD PRO A 1 3.118 1.219 1.044 1.00 0.00 C -ATOM 5 HD2 PRO A 1 3.673 0.242 0.920 1.00 0.00 H -ATOM 6 HD3 PRO A 1 3.978 2.030 1.029 1.00 0.00 H -ATOM 7 CG PRO A 1 2.639 1.289 -0.348 1.00 0.00 C -ATOM 8 HG2 PRO A 1 2.812 0.173 -0.913 1.00 0.00 H -ATOM 9 HG3 PRO A 1 3.281 2.043 -1.030 1.00 0.00 H -ATOM 10 CB PRO A 1 1.117 1.746 -0.133 1.00 0.00 C -ATOM 11 HB2 PRO A 1 0.502 0.875 -0.421 1.00 0.00 H -ATOM 12 HB3 PRO A 1 0.770 2.599 -0.778 1.00 0.00 H -ATOM 13 CA PRO A 1 1.058 1.974 1.348 1.00 0.00 C -ATOM 14 HA PRO A 1 1.097 3.082 1.484 1.00 0.00 H -ATOM 15 C PRO A 1 -0.289 1.603 1.879 1.00 0.00 C -ATOM 16 O PRO A 1 -0.660 0.448 1.984 1.00 0.00 O -ATOM 17 N PRO A 2 -1.205 2.621 1.989 1.00 0.00 N -ATOM 18 CD PRO A 2 -0.894 4.075 2.132 1.00 0.00 C -ATOM 19 HD2 PRO A 2 -0.475 4.178 1.058 1.00 0.00 H -ATOM 20 HD3 PRO A 2 -0.080 4.317 2.792 1.00 0.00 H -ATOM 21 CG PRO A 2 -2.208 4.860 2.583 1.00 0.00 C -ATOM 22 HG2 PRO A 2 -2.353 5.796 2.102 1.00 0.00 H -ATOM 23 HG3 PRO A 2 -1.890 4.807 3.583 1.00 0.00 H -ATOM 24 CB PRO A 2 -3.362 3.920 2.205 1.00 0.00 C -ATOM 25 HB2 PRO A 2 -3.847 4.404 1.314 1.00 0.00 H -ATOM 26 HB3 PRO A 2 -4.070 3.846 2.914 1.00 0.00 H -ATOM 27 CA PRO A 2 -2.742 2.594 1.783 1.00 0.00 C -ATOM 28 HA PRO A 2 -3.059 1.887 2.471 1.00 0.00 H -ATOM 29 C PRO A 2 -2.922 2.206 0.323 1.00 0.00 C -ATOM 30 O PRO A 2 -2.018 1.476 -0.306 1.00 0.00 O -ATOM 31 N PRO A 3 -4.095 2.475 -0.241 1.00 0.00 N -ATOM 32 CD PRO A 3 -5.440 2.623 0.422 1.00 0.00 C -ATOM 33 HD2 PRO A 3 -5.470 2.608 1.549 1.00 0.00 H -ATOM 34 HD3 PRO A 3 -6.166 1.834 0.015 1.00 0.00 H -ATOM 35 CG PRO A 3 -6.008 3.901 -0.377 1.00 0.00 C -ATOM 36 HG2 PRO A 3 -5.606 4.800 -0.020 1.00 0.00 H -ATOM 37 HG3 PRO A 3 -6.977 3.708 -0.608 1.00 0.00 H -ATOM 38 CB PRO A 3 -5.412 3.708 -1.789 1.00 0.00 C -ATOM 39 HB2 PRO A 3 -5.253 4.690 -2.344 1.00 0.00 H -ATOM 40 HB3 PRO A 3 -6.003 3.164 -2.538 1.00 0.00 H -ATOM 41 CA PRO A 3 -3.982 3.154 -1.584 1.00 0.00 C -ATOM 42 HA PRO A 3 -4.055 2.370 -2.390 1.00 0.00 H -ATOM 43 C PRO A 3 -2.817 4.096 -1.818 1.00 0.00 C -ATOM 44 O PRO A 3 -2.730 5.012 -1.027 1.00 0.00 O -ATOM 45 N PRO A 4 -1.903 3.854 -2.818 1.00 0.00 N -ATOM 46 CD PRO A 4 -1.896 3.036 -3.960 1.00 0.00 C -ATOM 47 HD2 PRO A 4 -2.927 2.866 -4.420 1.00 0.00 H -ATOM 48 HD3 PRO A 4 -2.077 2.094 -3.611 1.00 0.00 H -ATOM 49 CG PRO A 4 -0.730 3.137 -4.754 1.00 0.00 C -ATOM 50 HG2 PRO A 4 -0.963 4.026 -5.479 1.00 0.00 H -ATOM 51 HG3 PRO A 4 -0.346 2.321 -5.271 1.00 0.00 H -ATOM 52 CB PRO A 4 0.252 3.720 -3.743 1.00 0.00 C -ATOM 53 HB2 PRO A 4 0.993 4.427 -4.248 1.00 0.00 H -ATOM 54 HB3 PRO A 4 0.690 2.990 -3.186 1.00 0.00 H -ATOM 55 CA PRO A 4 -0.615 4.482 -2.800 1.00 0.00 C -ATOM 56 HA PRO A 4 -0.188 4.449 -1.771 1.00 0.00 H -ATOM 57 C PRO A 4 -0.643 6.071 -2.920 1.00 0.00 C -ATOM 58 O PRO A 4 -1.478 6.693 -3.552 1.00 0.00 O -ATOM 59 N PRO A 5 0.412 6.766 -2.399 1.00 0.00 N -ATOM 60 CD PRO A 5 0.502 8.209 -2.461 1.00 0.00 C -ATOM 61 HD2 PRO A 5 -0.335 8.582 -2.053 1.00 0.00 H -ATOM 62 HD3 PRO A 5 0.274 8.558 -3.498 1.00 0.00 H -ATOM 63 CG PRO A 5 1.660 8.551 -1.638 1.00 0.00 C -ATOM 64 HG2 PRO A 5 1.490 8.725 -0.587 1.00 0.00 H -ATOM 65 HG3 PRO A 5 2.298 9.508 -1.804 1.00 0.00 H -ATOM 66 CB PRO A 5 2.650 7.349 -1.861 1.00 0.00 C -ATOM 67 HB2 PRO A 5 3.416 7.208 -1.139 1.00 0.00 H -ATOM 68 HB3 PRO A 5 3.041 7.181 -2.900 1.00 0.00 H -ATOM 69 CA PRO A 5 1.623 6.277 -1.733 1.00 0.00 C -ATOM 70 HA PRO A 5 2.061 5.590 -2.357 1.00 0.00 H -ATOM 71 C PRO A 5 1.392 5.722 -0.362 1.00 0.00 C -ATOM 72 O PRO A 5 0.756 6.380 0.399 1.00 0.00 O -ATOM 73 OXT PRO A 5 1.948 4.544 -0.216 1.00 0.00 O +ATOM 1 N PRO A 1 -4.777 -1.288 -1.567 1.00 0.00 N +ATOM 2 H2 PRO A 1 -5.092 -1.330 -0.581 1.00 0.00 H +ATOM 3 H3 PRO A 1 -3.934 -1.825 -1.767 1.00 0.00 H +ATOM 4 CD PRO A 1 -5.838 -1.870 -2.413 1.00 0.00 C +ATOM 5 HD2 PRO A 1 -6.868 -1.787 -1.942 1.00 0.00 H +ATOM 6 HD3 PRO A 1 -5.666 -2.964 -2.513 1.00 0.00 H +ATOM 7 CG PRO A 1 -5.737 -1.213 -3.819 1.00 0.00 C +ATOM 8 HG2 PRO A 1 -6.704 -0.875 -4.097 1.00 0.00 H +ATOM 9 HG3 PRO A 1 -5.369 -1.852 -4.577 1.00 0.00 H +ATOM 10 CB PRO A 1 -4.797 0.027 -3.584 1.00 0.00 C +ATOM 11 HB2 PRO A 1 -5.248 0.948 -3.869 1.00 0.00 H +ATOM 12 HB3 PRO A 1 -3.776 -0.249 -3.948 1.00 0.00 H +ATOM 13 CA PRO A 1 -4.643 0.085 -2.051 1.00 0.00 C +ATOM 14 HA PRO A 1 -3.655 0.421 -1.869 1.00 0.00 H +ATOM 15 C PRO A 1 -5.707 1.016 -1.332 1.00 0.00 C +ATOM 16 O PRO A 1 -6.936 0.895 -1.581 1.00 0.00 O +ATOM 17 N PRO A 2 -5.291 1.840 -0.326 1.00 0.00 N +ATOM 18 CD PRO A 2 -5.661 1.445 0.976 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -6.252 0.554 1.085 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -6.389 2.214 1.332 1.00 0.00 H +ATOM 21 CG PRO A 2 -4.345 1.299 1.839 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -4.343 0.306 2.140 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -4.391 1.980 2.658 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.290 1.616 0.793 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -2.931 0.738 0.220 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -2.453 2.092 1.262 1.00 0.00 H +ATOM 27 CA PRO A 2 -4.035 2.521 -0.128 1.00 0.00 C +ATOM 28 HA PRO A 2 -4.193 3.467 0.317 1.00 0.00 H +ATOM 29 C PRO A 2 -3.223 2.873 -1.413 1.00 0.00 C +ATOM 30 O PRO A 2 -3.811 2.642 -2.457 1.00 0.00 O +ATOM 31 N PRO A 3 -2.028 3.389 -1.419 1.00 0.00 N +ATOM 32 CD PRO A 3 -1.380 4.091 -0.366 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -1.865 3.926 0.619 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -1.400 5.218 -0.670 1.00 0.00 H +ATOM 35 CG PRO A 3 0.010 3.572 -0.329 1.00 0.00 C +ATOM 36 HG2 PRO A 3 0.007 2.593 0.145 1.00 0.00 H +ATOM 37 HG3 PRO A 3 0.699 4.264 0.161 1.00 0.00 H +ATOM 38 CB PRO A 3 0.248 3.499 -1.860 1.00 0.00 C +ATOM 39 HB2 PRO A 3 1.074 2.813 -1.929 1.00 0.00 H +ATOM 40 HB3 PRO A 3 0.563 4.545 -2.189 1.00 0.00 H +ATOM 41 CA PRO A 3 -1.051 2.970 -2.432 1.00 0.00 C +ATOM 42 HA PRO A 3 -1.168 3.396 -3.431 1.00 0.00 H +ATOM 43 C PRO A 3 -0.952 1.425 -2.526 1.00 0.00 C +ATOM 44 O PRO A 3 -1.513 0.666 -1.732 1.00 0.00 O +ATOM 45 N PRO A 4 -0.491 0.918 -3.663 1.00 0.00 N +ATOM 46 CD PRO A 4 0.238 1.642 -4.739 1.00 0.00 C +ATOM 47 HD2 PRO A 4 1.056 2.267 -4.380 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -0.423 2.207 -5.349 1.00 0.00 H +ATOM 49 CG PRO A 4 0.871 0.484 -5.547 1.00 0.00 C +ATOM 50 HG2 PRO A 4 1.861 0.242 -5.144 1.00 0.00 H +ATOM 51 HG3 PRO A 4 0.942 0.852 -6.575 1.00 0.00 H +ATOM 52 CB PRO A 4 -0.075 -0.658 -5.392 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.468 -1.605 -5.527 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -0.901 -0.529 -6.072 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.412 -0.493 -3.926 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.375 -0.884 -3.752 1.00 0.00 H +ATOM 57 C PRO A 4 0.508 -1.248 -2.889 1.00 0.00 C +ATOM 58 O PRO A 4 1.496 -0.708 -2.460 1.00 0.00 O +ATOM 59 N PRO A 5 0.163 -2.468 -2.441 1.00 0.00 N +ATOM 60 CD PRO A 5 1.051 -3.232 -1.671 1.00 0.00 C +ATOM 61 HD2 PRO A 5 1.060 -2.772 -0.661 1.00 0.00 H +ATOM 62 HD3 PRO A 5 2.068 -3.216 -2.119 1.00 0.00 H +ATOM 63 CG PRO A 5 0.540 -4.708 -1.591 1.00 0.00 C +ATOM 64 HG2 PRO A 5 0.017 -4.889 -0.607 1.00 0.00 H +ATOM 65 HG3 PRO A 5 1.341 -5.419 -1.745 1.00 0.00 H +ATOM 66 CB PRO A 5 -0.460 -4.770 -2.768 1.00 0.00 C +ATOM 67 HB2 PRO A 5 -1.303 -5.338 -2.406 1.00 0.00 H +ATOM 68 HB3 PRO A 5 0.041 -5.084 -3.688 1.00 0.00 H +ATOM 69 CA PRO A 5 -0.875 -3.316 -3.057 1.00 0.00 C +ATOM 70 HA PRO A 5 -0.905 -3.212 -4.134 1.00 0.00 H +ATOM 71 C PRO A 5 -2.328 -3.010 -2.551 1.00 0.00 C +ATOM 72 O PRO A 5 -3.289 -2.919 -3.312 1.00 0.00 O +ATOM 73 OXT PRO A 5 -2.441 -2.723 -1.337 1.00 0.00 O TER 74 PRO A 5 -ATOM 75 N SER B 1 -2.288 -1.724 1.779 1.00 0.00 N -ATOM 76 H SER B 1 -1.619 -0.982 1.993 1.00 0.00 H -ATOM 77 H2 SER B 1 -2.324 -2.470 2.407 1.00 0.00 H -ATOM 78 H3 SER B 1 -3.185 -1.381 1.831 1.00 0.00 H -ATOM 79 CA SER B 1 -2.015 -2.284 0.453 1.00 0.00 C -ATOM 80 HA SER B 1 -2.230 -1.553 -0.271 1.00 0.00 H -ATOM 81 CB SER B 1 -0.659 -2.875 0.484 1.00 0.00 C -ATOM 82 HB2 SER B 1 0.089 -2.096 0.446 1.00 0.00 H -ATOM 83 HB3 SER B 1 -0.445 -3.237 1.552 1.00 0.00 H -ATOM 84 OG SER B 1 -0.393 -3.634 -0.664 1.00 0.00 O -ATOM 85 HG SER B 1 -0.451 -3.168 -1.868 1.00 0.00 H -ATOM 86 C SER B 1 -3.011 -3.304 0.093 1.00 0.00 C -ATOM 87 O SER B 1 -3.062 -4.373 0.647 1.00 0.00 O -ATOM 88 N SER B 2 -3.793 -3.193 -0.978 1.00 0.00 N -ATOM 89 H SER B 2 -4.477 -3.827 -1.209 1.00 0.00 H -ATOM 90 CA SER B 2 -4.250 -1.991 -1.658 1.00 0.00 C -ATOM 91 HA SER B 2 -5.063 -2.468 -2.253 1.00 0.00 H -ATOM 92 CB SER B 2 -5.076 -1.048 -0.856 1.00 0.00 C -ATOM 93 HB2 SER B 2 -5.504 0.079 -1.022 1.00 0.00 H -ATOM 94 HB3 SER B 2 -6.216 -1.222 -0.675 1.00 0.00 H -ATOM 95 OG SER B 2 -4.560 -0.614 0.337 1.00 0.00 O -ATOM 96 HG SER B 2 -3.677 -0.942 0.472 1.00 0.00 H -ATOM 97 C SER B 2 -3.181 -1.292 -2.478 1.00 0.00 C -ATOM 98 O SER B 2 -3.361 -0.086 -2.954 1.00 0.00 O -ATOM 99 N SER B 3 -1.962 -1.831 -2.644 1.00 0.00 N -ATOM 100 H SER B 3 -1.830 -2.707 -2.103 1.00 0.00 H -ATOM 101 CA SER B 3 -0.940 -1.221 -3.542 1.00 0.00 C -ATOM 102 HA SER B 3 -1.491 -0.565 -4.328 1.00 0.00 H -ATOM 103 CB SER B 3 -0.091 -0.136 -2.838 1.00 0.00 C -ATOM 104 HB2 SER B 3 0.227 0.458 -3.667 1.00 0.00 H -ATOM 105 HB3 SER B 3 -0.721 0.494 -2.185 1.00 0.00 H -ATOM 106 OG SER B 3 0.937 -0.920 -2.158 1.00 0.00 O -ATOM 107 HG SER B 3 1.170 -0.431 -1.416 1.00 0.00 H -ATOM 108 C SER B 3 -0.216 -2.166 -4.481 1.00 0.00 C -ATOM 109 O SER B 3 0.943 -2.006 -4.929 1.00 0.00 O -ATOM 110 N SER B 4 -0.940 -3.242 -4.798 1.00 0.00 N -ATOM 111 H SER B 4 -1.932 -3.254 -4.408 1.00 0.00 H -ATOM 112 CA SER B 4 -0.564 -4.325 -5.750 1.00 0.00 C -ATOM 113 HA SER B 4 0.113 -3.898 -6.398 1.00 0.00 H -ATOM 114 CB SER B 4 0.082 -5.630 -5.160 1.00 0.00 C -ATOM 115 HB2 SER B 4 -0.870 -6.149 -4.628 1.00 0.00 H -ATOM 116 HB3 SER B 4 0.407 -6.338 -5.867 1.00 0.00 H -ATOM 117 OG SER B 4 1.150 -5.414 -4.319 1.00 0.00 O -ATOM 118 HG SER B 4 1.518 -6.386 -4.345 1.00 0.00 H -ATOM 119 C SER B 4 -1.844 -4.813 -6.445 1.00 0.00 C -ATOM 120 O SER B 4 -2.072 -6.039 -6.725 1.00 0.00 O -ATOM 121 N SER B 5 -2.620 -3.839 -6.803 1.00 0.00 N -ATOM 122 H SER B 5 -2.219 -2.960 -6.530 1.00 0.00 H -ATOM 123 CA SER B 5 -4.153 -3.864 -6.841 1.00 0.00 C -ATOM 124 HA SER B 5 -4.722 -4.802 -7.027 1.00 0.00 H -ATOM 125 CB SER B 5 -4.698 -3.358 -5.517 1.00 0.00 C -ATOM 126 HB2 SER B 5 -4.683 -2.204 -5.515 1.00 0.00 H -ATOM 127 HB3 SER B 5 -5.762 -3.801 -5.223 1.00 0.00 H -ATOM 128 OG SER B 5 -3.940 -3.784 -4.353 1.00 0.00 O -ATOM 129 HG SER B 5 -4.142 -3.351 -3.446 1.00 0.00 H -ATOM 130 C SER B 5 -4.791 -2.779 -7.872 1.00 0.00 C -ATOM 131 O SER B 5 -3.912 -1.866 -8.247 1.00 0.00 O -ATOM 132 OXT SER B 5 -5.973 -2.929 -8.141 1.00 0.00 O +ATOM 75 N SER B 1 -2.101 -2.029 1.199 1.00 0.00 N +ATOM 76 H SER B 1 -1.822 -2.425 0.289 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.314 -1.671 1.715 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.719 -1.260 0.947 1.00 0.00 H +ATOM 79 CA SER B 1 -2.866 -2.955 2.024 1.00 0.00 C +ATOM 80 HA SER B 1 -3.070 -2.418 2.946 1.00 0.00 H +ATOM 81 CB SER B 1 -4.224 -3.298 1.357 1.00 0.00 C +ATOM 82 HB2 SER B 1 -4.106 -3.811 0.420 1.00 0.00 H +ATOM 83 HB3 SER B 1 -4.792 -3.967 1.977 1.00 0.00 H +ATOM 84 OG SER B 1 -4.959 -2.111 1.085 1.00 0.00 O +ATOM 85 HG SER B 1 -5.717 -2.090 1.731 1.00 0.00 H +ATOM 86 C SER B 1 -1.939 -4.081 2.291 1.00 0.00 C +ATOM 87 O SER B 1 -1.963 -5.073 1.597 1.00 0.00 O +ATOM 88 N SER B 2 -0.934 -4.025 3.175 1.00 0.00 N +ATOM 89 H SER B 2 -0.330 -4.884 3.154 1.00 0.00 H +ATOM 90 CA SER B 2 -0.839 -3.386 4.482 1.00 0.00 C +ATOM 91 HA SER B 2 -1.664 -3.708 5.110 1.00 0.00 H +ATOM 92 CB SER B 2 0.444 -3.875 5.154 1.00 0.00 C +ATOM 93 HB2 SER B 2 1.326 -3.402 4.625 1.00 0.00 H +ATOM 94 HB3 SER B 2 0.427 -3.561 6.190 1.00 0.00 H +ATOM 95 OG SER B 2 0.570 -5.258 5.193 1.00 0.00 O +ATOM 96 HG SER B 2 0.954 -5.566 4.360 1.00 0.00 H +ATOM 97 C SER B 2 -0.959 -1.858 4.624 1.00 0.00 C +ATOM 98 O SER B 2 -1.375 -1.103 3.737 1.00 0.00 O +ATOM 99 N SER B 3 -0.686 -1.367 5.851 1.00 0.00 N +ATOM 100 H SER B 3 -0.499 -1.963 6.631 1.00 0.00 H +ATOM 101 CA SER B 3 -1.097 -0.047 6.255 1.00 0.00 C +ATOM 102 HA SER B 3 -2.237 -0.005 6.203 1.00 0.00 H +ATOM 103 CB SER B 3 -0.815 0.095 7.747 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.256 0.229 7.885 1.00 0.00 H +ATOM 105 HB3 SER B 3 -1.292 1.019 8.019 1.00 0.00 H +ATOM 106 OG SER B 3 -1.301 -1.023 8.490 1.00 0.00 O +ATOM 107 HG SER B 3 -2.211 -0.955 8.730 1.00 0.00 H +ATOM 108 C SER B 3 -0.502 1.106 5.489 1.00 0.00 C +ATOM 109 O SER B 3 0.683 1.378 5.462 1.00 0.00 O +ATOM 110 N SER B 4 -1.356 1.881 4.801 1.00 0.00 N +ATOM 111 H SER B 4 -2.312 1.619 4.921 1.00 0.00 H +ATOM 112 CA SER B 4 -1.265 3.264 4.304 1.00 0.00 C +ATOM 113 HA SER B 4 -0.806 3.848 5.099 1.00 0.00 H +ATOM 114 CB SER B 4 -0.425 3.386 3.067 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.858 2.751 2.297 1.00 0.00 H +ATOM 116 HB3 SER B 4 -0.452 4.465 2.813 1.00 0.00 H +ATOM 117 OG SER B 4 0.969 3.065 3.140 1.00 0.00 O +ATOM 118 HG SER B 4 1.094 2.128 3.148 1.00 0.00 H +ATOM 119 C SER B 4 -2.656 3.843 4.052 1.00 0.00 C +ATOM 120 O SER B 4 -3.053 4.114 2.931 1.00 0.00 O +ATOM 121 N SER B 5 -3.379 3.961 5.135 1.00 0.00 N +ATOM 122 H SER B 5 -3.023 3.851 6.066 1.00 0.00 H +ATOM 123 CA SER B 5 -4.865 3.662 5.164 1.00 0.00 C +ATOM 124 HA SER B 5 -5.234 3.499 4.144 1.00 0.00 H +ATOM 125 CB SER B 5 -5.000 2.407 5.921 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.842 2.515 6.976 1.00 0.00 H +ATOM 127 HB3 SER B 5 -6.020 2.114 5.865 1.00 0.00 H +ATOM 128 OG SER B 5 -4.195 1.350 5.399 1.00 0.00 O +ATOM 129 HG SER B 5 -4.299 1.309 4.420 1.00 0.00 H +ATOM 130 C SER B 5 -5.703 4.781 5.846 1.00 0.00 C +ATOM 131 O SER B 5 -5.357 5.185 6.978 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.732 5.144 5.201 1.00 0.00 O TER 133 SER B 5 -ATOM 134 N THR C 1 1.582 -3.630 -2.492 1.00 0.00 N -ATOM 135 H THR C 1 0.825 -3.953 -1.875 1.00 0.00 H -ATOM 136 H2 THR C 1 1.514 -3.838 -3.458 1.00 0.00 H -ATOM 137 H3 THR C 1 1.814 -2.724 -2.421 1.00 0.00 H -ATOM 138 CA THR C 1 2.831 -4.332 -2.029 1.00 0.00 C -ATOM 139 HA THR C 1 2.994 -5.339 -2.409 1.00 0.00 H -ATOM 140 CB THR C 1 4.192 -3.553 -2.294 1.00 0.00 C -ATOM 141 HB THR C 1 4.340 -3.655 -3.422 1.00 0.00 H -ATOM 142 CG2 THR C 1 4.106 -2.035 -2.056 1.00 0.00 C -ATOM 143 HG21 THR C 1 3.558 -1.350 -2.724 1.00 0.00 H -ATOM 144 HG22 THR C 1 3.583 -1.863 -1.008 1.00 0.00 H -ATOM 145 HG23 THR C 1 4.997 -1.339 -1.912 1.00 0.00 H -ATOM 146 OG1 THR C 1 5.238 -4.243 -1.633 1.00 0.00 O -ATOM 147 HG1 THR C 1 5.360 -3.862 -0.776 1.00 0.00 H -ATOM 148 C THR C 1 2.662 -4.727 -0.633 1.00 0.00 C -ATOM 149 O THR C 1 2.487 -5.957 -0.342 1.00 0.00 O -ATOM 150 N THR C 2 2.738 -3.822 0.250 1.00 0.00 N -ATOM 151 H THR C 2 3.078 -2.995 -0.011 1.00 0.00 H -ATOM 152 CA THR C 2 2.518 -4.179 1.685 1.00 0.00 C -ATOM 153 HA THR C 2 1.681 -4.992 1.739 1.00 0.00 H -ATOM 154 CB THR C 2 3.789 -4.822 2.275 1.00 0.00 C -ATOM 155 HB THR C 2 4.061 -5.752 1.794 1.00 0.00 H -ATOM 156 CG2 THR C 2 5.066 -4.094 2.158 1.00 0.00 C -ATOM 157 HG21 THR C 2 5.164 -3.230 2.872 1.00 0.00 H -ATOM 158 HG22 THR C 2 5.878 -4.566 2.772 1.00 0.00 H -ATOM 159 HG23 THR C 2 5.507 -4.046 1.243 1.00 0.00 H -ATOM 160 OG1 THR C 2 3.576 -5.113 3.694 1.00 0.00 O -ATOM 161 HG1 THR C 2 3.532 -4.312 4.221 1.00 0.00 H -ATOM 162 C THR C 2 2.046 -2.936 2.371 1.00 0.00 C -ATOM 163 O THR C 2 2.221 -1.759 1.999 1.00 0.00 O -ATOM 164 N THR C 3 1.287 -3.181 3.585 1.00 0.00 N -ATOM 165 H THR C 3 1.158 -4.083 3.922 1.00 0.00 H -ATOM 166 CA THR C 3 0.862 -2.066 4.501 1.00 0.00 C -ATOM 167 HA THR C 3 0.729 -1.331 3.836 1.00 0.00 H -ATOM 168 CB THR C 3 -0.585 -2.298 5.113 1.00 0.00 C -ATOM 169 HB THR C 3 -0.195 -3.167 5.764 1.00 0.00 H -ATOM 170 CG2 THR C 3 -1.251 -1.163 5.847 1.00 0.00 C -ATOM 171 HG21 THR C 3 -1.283 -0.488 5.077 1.00 0.00 H -ATOM 172 HG22 THR C 3 -2.273 -1.255 6.441 1.00 0.00 H -ATOM 173 HG23 THR C 3 -0.573 -0.804 6.582 1.00 0.00 H -ATOM 174 OG1 THR C 3 -1.607 -2.620 4.271 1.00 0.00 O -ATOM 175 HG1 THR C 3 -1.832 -1.738 4.014 1.00 0.00 H -ATOM 176 C THR C 3 2.075 -1.770 5.391 1.00 0.00 C -ATOM 177 O THR C 3 1.962 -1.823 6.647 1.00 0.00 O -ATOM 178 N THR C 4 3.204 -1.503 4.810 1.00 0.00 N -ATOM 179 H THR C 4 3.170 -1.567 3.805 1.00 0.00 H -ATOM 180 CA THR C 4 4.316 -0.780 5.381 1.00 0.00 C -ATOM 181 HA THR C 4 4.352 -0.954 6.438 1.00 0.00 H -ATOM 182 CB THR C 4 5.633 -1.215 4.883 1.00 0.00 C -ATOM 183 HB THR C 4 5.751 -2.295 4.873 1.00 0.00 H -ATOM 184 CG2 THR C 4 6.189 -0.852 3.468 1.00 0.00 C -ATOM 185 HG21 THR C 4 6.723 -1.627 3.012 1.00 0.00 H -ATOM 186 HG22 THR C 4 5.367 -0.764 2.799 1.00 0.00 H -ATOM 187 HG23 THR C 4 6.597 0.139 3.402 1.00 0.00 H -ATOM 188 OG1 THR C 4 6.650 -0.778 5.758 1.00 0.00 O -ATOM 189 HG1 THR C 4 7.362 -1.512 5.966 1.00 0.00 H -ATOM 190 C THR C 4 4.001 0.782 5.136 1.00 0.00 C -ATOM 191 O THR C 4 4.158 1.315 4.068 1.00 0.00 O -ATOM 192 N THR C 5 3.322 1.442 6.136 1.00 0.00 N -ATOM 193 H THR C 5 3.192 1.022 7.007 1.00 0.00 H -ATOM 194 CA THR C 5 2.392 2.551 5.963 1.00 0.00 C -ATOM 195 HA THR C 5 2.600 3.115 5.174 1.00 0.00 H -ATOM 196 CB THR C 5 0.957 2.061 5.677 1.00 0.00 C -ATOM 197 HB THR C 5 0.747 1.341 6.563 1.00 0.00 H -ATOM 198 CG2 THR C 5 0.036 3.205 5.637 1.00 0.00 C -ATOM 199 HG21 THR C 5 -0.601 3.502 6.477 1.00 0.00 H -ATOM 200 HG22 THR C 5 0.518 4.109 5.211 1.00 0.00 H -ATOM 201 HG23 THR C 5 -0.777 2.683 5.026 1.00 0.00 H -ATOM 202 OG1 THR C 5 0.950 1.292 4.552 1.00 0.00 O -ATOM 203 HG1 THR C 5 1.115 1.839 3.794 1.00 0.00 H -ATOM 204 C THR C 5 2.503 3.296 7.337 1.00 0.00 C -ATOM 205 O THR C 5 2.478 2.615 8.370 1.00 0.00 O -ATOM 206 OXT THR C 5 2.497 4.489 7.179 1.00 0.00 O +ATOM 134 N THR C 1 2.865 1.046 3.191 1.00 0.00 N +ATOM 135 H THR C 1 3.671 1.044 3.835 1.00 0.00 H +ATOM 136 H2 THR C 1 2.130 1.642 3.577 1.00 0.00 H +ATOM 137 H3 THR C 1 3.130 1.403 2.246 1.00 0.00 H +ATOM 138 CA THR C 1 2.348 -0.280 3.062 1.00 0.00 C +ATOM 139 HA THR C 1 1.922 -0.529 4.024 1.00 0.00 H +ATOM 140 CB THR C 1 1.136 -0.261 2.068 1.00 0.00 C +ATOM 141 HB THR C 1 0.315 0.397 2.452 1.00 0.00 H +ATOM 142 CG2 THR C 1 1.407 0.201 0.623 1.00 0.00 C +ATOM 143 HG21 THR C 1 2.150 -0.460 0.203 1.00 0.00 H +ATOM 144 HG22 THR C 1 0.484 0.197 0.134 1.00 0.00 H +ATOM 145 HG23 THR C 1 1.745 1.258 0.655 1.00 0.00 H +ATOM 146 OG1 THR C 1 0.617 -1.640 1.908 1.00 0.00 O +ATOM 147 HG1 THR C 1 0.325 -1.956 2.786 1.00 0.00 H +ATOM 148 C THR C 1 3.529 -1.183 2.730 1.00 0.00 C +ATOM 149 O THR C 1 4.656 -0.914 3.178 1.00 0.00 O +ATOM 150 N THR C 2 3.403 -2.319 2.061 1.00 0.00 N +ATOM 151 H THR C 2 2.448 -2.547 1.826 1.00 0.00 H +ATOM 152 CA THR C 2 4.519 -3.064 1.456 1.00 0.00 C +ATOM 153 HA THR C 2 5.399 -2.871 2.040 1.00 0.00 H +ATOM 154 CB THR C 2 4.169 -4.577 1.687 1.00 0.00 C +ATOM 155 HB THR C 2 4.018 -4.681 2.763 1.00 0.00 H +ATOM 156 CG2 THR C 2 3.053 -5.323 0.931 1.00 0.00 C +ATOM 157 HG21 THR C 2 3.021 -6.375 1.268 1.00 0.00 H +ATOM 158 HG22 THR C 2 2.114 -4.751 1.080 1.00 0.00 H +ATOM 159 HG23 THR C 2 3.236 -5.294 -0.126 1.00 0.00 H +ATOM 160 OG1 THR C 2 5.325 -5.317 1.330 1.00 0.00 O +ATOM 161 HG1 THR C 2 5.538 -5.257 0.374 1.00 0.00 H +ATOM 162 C THR C 2 4.715 -2.522 -0.005 1.00 0.00 C +ATOM 163 O THR C 2 4.367 -3.111 -1.005 1.00 0.00 O +ATOM 164 N THR C 3 5.098 -1.255 -0.057 1.00 0.00 N +ATOM 165 H THR C 3 5.300 -0.800 0.826 1.00 0.00 H +ATOM 166 CA THR C 3 4.699 -0.224 -0.990 1.00 0.00 C +ATOM 167 HA THR C 3 3.691 -0.447 -1.257 1.00 0.00 H +ATOM 168 CB THR C 3 4.832 1.193 -0.337 1.00 0.00 C +ATOM 169 HB THR C 3 5.864 1.379 -0.303 1.00 0.00 H +ATOM 170 CG2 THR C 3 4.177 2.128 -1.284 1.00 0.00 C +ATOM 171 HG21 THR C 3 3.812 3.023 -0.811 1.00 0.00 H +ATOM 172 HG22 THR C 3 4.843 2.493 -2.032 1.00 0.00 H +ATOM 173 HG23 THR C 3 3.320 1.663 -1.714 1.00 0.00 H +ATOM 174 OG1 THR C 3 4.293 1.314 0.914 1.00 0.00 O +ATOM 175 HG1 THR C 3 4.725 0.598 1.382 1.00 0.00 H +ATOM 176 C THR C 3 5.404 -0.297 -2.336 1.00 0.00 C +ATOM 177 O THR C 3 6.621 -0.312 -2.390 1.00 0.00 O +ATOM 178 N THR C 4 4.635 -0.237 -3.412 1.00 0.00 N +ATOM 179 H THR C 4 3.606 -0.134 -3.262 1.00 0.00 H +ATOM 180 CA THR C 4 5.001 -0.587 -4.819 1.00 0.00 C +ATOM 181 HA THR C 4 6.025 -0.417 -4.973 1.00 0.00 H +ATOM 182 CB THR C 4 4.817 -2.173 -4.947 1.00 0.00 C +ATOM 183 HB THR C 4 5.250 -2.677 -4.046 1.00 0.00 H +ATOM 184 CG2 THR C 4 3.354 -2.651 -5.155 1.00 0.00 C +ATOM 185 HG21 THR C 4 3.360 -3.766 -4.991 1.00 0.00 H +ATOM 186 HG22 THR C 4 2.736 -2.140 -4.362 1.00 0.00 H +ATOM 187 HG23 THR C 4 3.023 -2.532 -6.198 1.00 0.00 H +ATOM 188 OG1 THR C 4 5.617 -2.699 -5.996 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.470 -2.408 -5.770 1.00 0.00 H +ATOM 190 C THR C 4 4.312 0.326 -5.824 1.00 0.00 C +ATOM 191 O THR C 4 3.900 -0.079 -6.920 1.00 0.00 O +ATOM 192 N THR C 5 4.063 1.552 -5.356 1.00 0.00 N +ATOM 193 H THR C 5 4.387 1.759 -4.407 1.00 0.00 H +ATOM 194 CA THR C 5 3.556 2.673 -6.173 1.00 0.00 C +ATOM 195 HA THR C 5 2.655 2.370 -6.616 1.00 0.00 H +ATOM 196 CB THR C 5 3.290 3.970 -5.312 1.00 0.00 C +ATOM 197 HB THR C 5 4.155 4.647 -5.306 1.00 0.00 H +ATOM 198 CG2 THR C 5 2.131 4.745 -5.779 1.00 0.00 C +ATOM 199 HG21 THR C 5 1.217 4.145 -5.849 1.00 0.00 H +ATOM 200 HG22 THR C 5 1.950 5.578 -5.136 1.00 0.00 H +ATOM 201 HG23 THR C 5 2.332 5.022 -6.826 1.00 0.00 H +ATOM 202 OG1 THR C 5 2.981 3.735 -3.931 1.00 0.00 O +ATOM 203 HG1 THR C 5 3.744 3.426 -3.399 1.00 0.00 H +ATOM 204 C THR C 5 4.467 3.167 -7.258 1.00 0.00 C +ATOM 205 O THR C 5 5.690 3.290 -7.057 1.00 0.00 O +ATOM 206 OXT THR C 5 3.879 3.532 -8.287 1.00 0.00 O TER 207 THR C 5 ENDMDL MODEL 2 -ATOM 1 N PRO A 1 2.179 1.430 2.497 1.00 0.00 N -ATOM 2 H2 PRO A 1 1.801 0.522 2.749 1.00 0.00 H -ATOM 3 H3 PRO A 1 2.342 2.090 3.341 1.00 0.00 H -ATOM 4 CD PRO A 1 3.409 1.440 1.649 1.00 0.00 C -ATOM 5 HD2 PRO A 1 4.033 0.530 1.830 1.00 0.00 H -ATOM 6 HD3 PRO A 1 3.863 2.346 1.874 1.00 0.00 H -ATOM 7 CG PRO A 1 3.083 1.611 0.135 1.00 0.00 C -ATOM 8 HG2 PRO A 1 3.492 0.670 -0.401 1.00 0.00 H -ATOM 9 HG3 PRO A 1 3.606 2.493 -0.242 1.00 0.00 H -ATOM 10 CB PRO A 1 1.571 1.635 0.218 1.00 0.00 C -ATOM 11 HB2 PRO A 1 1.084 0.636 0.134 1.00 0.00 H -ATOM 12 HB3 PRO A 1 1.292 2.451 -0.427 1.00 0.00 H -ATOM 13 CA PRO A 1 1.220 2.073 1.660 1.00 0.00 C -ATOM 14 HA PRO A 1 1.336 3.111 1.756 1.00 0.00 H -ATOM 15 C PRO A 1 -0.368 1.794 2.059 1.00 0.00 C -ATOM 16 O PRO A 1 -0.632 0.645 2.227 1.00 0.00 O -ATOM 17 N PRO A 2 -1.240 2.787 2.047 1.00 0.00 N -ATOM 18 CD PRO A 2 -0.807 4.159 1.962 1.00 0.00 C -ATOM 19 HD2 PRO A 2 -0.761 4.274 0.803 1.00 0.00 H -ATOM 20 HD3 PRO A 2 0.224 4.514 2.306 1.00 0.00 H -ATOM 21 CG PRO A 2 -1.952 4.836 2.691 1.00 0.00 C -ATOM 22 HG2 PRO A 2 -2.032 5.865 2.402 1.00 0.00 H -ATOM 23 HG3 PRO A 2 -1.876 4.587 3.791 1.00 0.00 H -ATOM 24 CB PRO A 2 -3.169 4.054 2.181 1.00 0.00 C -ATOM 25 HB2 PRO A 2 -3.685 4.467 1.356 1.00 0.00 H -ATOM 26 HB3 PRO A 2 -3.917 4.111 2.930 1.00 0.00 H -ATOM 27 CA PRO A 2 -2.674 2.682 1.868 1.00 0.00 C -ATOM 28 HA PRO A 2 -3.107 1.889 2.483 1.00 0.00 H -ATOM 29 C PRO A 2 -2.926 2.260 0.400 1.00 0.00 C -ATOM 30 O PRO A 2 -2.112 1.671 -0.334 1.00 0.00 O -ATOM 31 N PRO A 3 -4.135 2.507 -0.262 1.00 0.00 N -ATOM 32 CD PRO A 3 -5.462 2.563 0.306 1.00 0.00 C -ATOM 33 HD2 PRO A 3 -5.410 2.805 1.272 1.00 0.00 H -ATOM 34 HD3 PRO A 3 -5.974 1.549 0.148 1.00 0.00 H -ATOM 35 CG PRO A 3 -6.293 3.535 -0.524 1.00 0.00 C -ATOM 36 HG2 PRO A 3 -6.120 4.548 -0.184 1.00 0.00 H -ATOM 37 HG3 PRO A 3 -7.361 3.505 -0.735 1.00 0.00 H -ATOM 38 CB PRO A 3 -5.609 3.349 -1.887 1.00 0.00 C -ATOM 39 HB2 PRO A 3 -5.570 4.203 -2.518 1.00 0.00 H -ATOM 40 HB3 PRO A 3 -6.015 2.564 -2.438 1.00 0.00 H -ATOM 41 CA PRO A 3 -4.092 2.973 -1.665 1.00 0.00 C -ATOM 42 HA PRO A 3 -3.864 2.190 -2.312 1.00 0.00 H -ATOM 43 C PRO A 3 -3.089 4.069 -1.813 1.00 0.00 C -ATOM 44 O PRO A 3 -3.258 5.098 -1.181 1.00 0.00 O -ATOM 45 N PRO A 4 -2.039 3.845 -2.673 1.00 0.00 N -ATOM 46 CD PRO A 4 -1.937 2.790 -3.732 1.00 0.00 C -ATOM 47 HD2 PRO A 4 -2.718 3.098 -4.447 1.00 0.00 H -ATOM 48 HD3 PRO A 4 -1.881 1.915 -3.209 1.00 0.00 H -ATOM 49 CG PRO A 4 -0.655 3.133 -4.463 1.00 0.00 C -ATOM 50 HG2 PRO A 4 -0.751 3.604 -5.394 1.00 0.00 H -ATOM 51 HG3 PRO A 4 -0.163 2.167 -4.701 1.00 0.00 H -ATOM 52 CB PRO A 4 0.252 3.834 -3.414 1.00 0.00 C -ATOM 53 HB2 PRO A 4 0.973 4.529 -3.923 1.00 0.00 H -ATOM 54 HB3 PRO A 4 0.873 3.065 -2.991 1.00 0.00 H -ATOM 55 CA PRO A 4 -0.816 4.479 -2.452 1.00 0.00 C -ATOM 56 HA PRO A 4 -0.613 4.304 -1.456 1.00 0.00 H -ATOM 57 C PRO A 4 -0.726 6.001 -2.762 1.00 0.00 C -ATOM 58 O PRO A 4 -1.647 6.506 -3.436 1.00 0.00 O -ATOM 59 N PRO A 5 0.231 6.726 -2.132 1.00 0.00 N -ATOM 60 CD PRO A 5 0.360 8.150 -2.341 1.00 0.00 C -ATOM 61 HD2 PRO A 5 -0.510 8.756 -2.055 1.00 0.00 H -ATOM 62 HD3 PRO A 5 0.511 8.183 -3.447 1.00 0.00 H -ATOM 63 CG PRO A 5 1.597 8.592 -1.664 1.00 0.00 C -ATOM 64 HG2 PRO A 5 1.344 8.963 -0.721 1.00 0.00 H -ATOM 65 HG3 PRO A 5 2.070 9.442 -2.147 1.00 0.00 H -ATOM 66 CB PRO A 5 2.538 7.379 -1.548 1.00 0.00 C -ATOM 67 HB2 PRO A 5 3.218 7.456 -0.602 1.00 0.00 H -ATOM 68 HB3 PRO A 5 3.092 7.136 -2.482 1.00 0.00 H -ATOM 69 CA PRO A 5 1.530 6.275 -1.518 1.00 0.00 C -ATOM 70 HA PRO A 5 1.882 5.341 -1.952 1.00 0.00 H -ATOM 71 C PRO A 5 1.367 5.760 -0.131 1.00 0.00 C -ATOM 72 O PRO A 5 0.652 6.500 0.657 1.00 0.00 O -ATOM 73 OXT PRO A 5 1.804 4.648 0.214 1.00 0.00 O +ATOM 1 N PRO A 1 -4.773 -1.238 -1.624 1.00 0.00 N +ATOM 2 H2 PRO A 1 -4.828 -1.250 -0.604 1.00 0.00 H +ATOM 3 H3 PRO A 1 -3.949 -1.716 -1.895 1.00 0.00 H +ATOM 4 CD PRO A 1 -5.955 -1.869 -2.192 1.00 0.00 C +ATOM 5 HD2 PRO A 1 -6.775 -1.579 -1.521 1.00 0.00 H +ATOM 6 HD3 PRO A 1 -5.781 -2.916 -2.107 1.00 0.00 H +ATOM 7 CG PRO A 1 -6.110 -1.372 -3.590 1.00 0.00 C +ATOM 8 HG2 PRO A 1 -7.165 -1.121 -3.778 1.00 0.00 H +ATOM 9 HG3 PRO A 1 -5.684 -2.191 -4.223 1.00 0.00 H +ATOM 10 CB PRO A 1 -5.158 -0.182 -3.621 1.00 0.00 C +ATOM 11 HB2 PRO A 1 -5.419 0.638 -4.272 1.00 0.00 H +ATOM 12 HB3 PRO A 1 -4.088 -0.551 -4.023 1.00 0.00 H +ATOM 13 CA PRO A 1 -4.811 0.178 -2.207 1.00 0.00 C +ATOM 14 HA PRO A 1 -3.801 0.528 -2.179 1.00 0.00 H +ATOM 15 C PRO A 1 -5.793 1.118 -1.471 1.00 0.00 C +ATOM 16 O PRO A 1 -6.979 1.035 -1.718 1.00 0.00 O +ATOM 17 N PRO A 2 -5.314 2.002 -0.556 1.00 0.00 N +ATOM 18 CD PRO A 2 -5.621 1.699 0.840 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -6.437 1.012 0.923 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -6.010 2.686 1.205 1.00 0.00 H +ATOM 21 CG PRO A 2 -4.344 1.285 1.526 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -4.398 0.213 1.795 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -4.201 1.894 2.442 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.241 1.549 0.481 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.071 0.598 -0.003 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -2.404 1.994 0.998 1.00 0.00 H +ATOM 27 CA PRO A 2 -3.974 2.547 -0.398 1.00 0.00 C +ATOM 28 HA PRO A 2 -4.120 3.485 0.092 1.00 0.00 H +ATOM 29 C PRO A 2 -3.208 3.026 -1.646 1.00 0.00 C +ATOM 30 O PRO A 2 -3.763 2.836 -2.706 1.00 0.00 O +ATOM 31 N PRO A 3 -1.998 3.588 -1.535 1.00 0.00 N +ATOM 32 CD PRO A 3 -1.356 4.254 -0.341 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -1.860 3.931 0.573 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -1.397 5.363 -0.359 1.00 0.00 H +ATOM 35 CG PRO A 3 0.165 3.927 -0.449 1.00 0.00 C +ATOM 36 HG2 PRO A 3 0.437 3.137 0.223 1.00 0.00 H +ATOM 37 HG3 PRO A 3 0.766 4.791 -0.113 1.00 0.00 H +ATOM 38 CB PRO A 3 0.382 3.600 -1.905 1.00 0.00 C +ATOM 39 HB2 PRO A 3 1.254 2.920 -2.034 1.00 0.00 H +ATOM 40 HB3 PRO A 3 0.562 4.497 -2.560 1.00 0.00 H +ATOM 41 CA PRO A 3 -0.940 3.056 -2.442 1.00 0.00 C +ATOM 42 HA PRO A 3 -1.111 3.591 -3.381 1.00 0.00 H +ATOM 43 C PRO A 3 -0.969 1.514 -2.579 1.00 0.00 C +ATOM 44 O PRO A 3 -1.237 0.808 -1.617 1.00 0.00 O +ATOM 45 N PRO A 4 -0.588 0.896 -3.722 1.00 0.00 N +ATOM 46 CD PRO A 4 -0.161 1.535 -4.934 1.00 0.00 C +ATOM 47 HD2 PRO A 4 0.515 2.393 -4.795 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -0.994 1.832 -5.523 1.00 0.00 H +ATOM 49 CG PRO A 4 0.634 0.507 -5.657 1.00 0.00 C +ATOM 50 HG2 PRO A 4 1.667 0.333 -5.228 1.00 0.00 H +ATOM 51 HG3 PRO A 4 0.656 0.707 -6.765 1.00 0.00 H +ATOM 52 CB PRO A 4 -0.316 -0.672 -5.372 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.312 -1.611 -5.612 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -1.261 -0.615 -5.971 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.621 -0.573 -3.883 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.619 -0.884 -3.624 1.00 0.00 H +ATOM 57 C PRO A 4 0.414 -1.354 -2.949 1.00 0.00 C +ATOM 58 O PRO A 4 1.352 -0.747 -2.411 1.00 0.00 O +ATOM 59 N PRO A 5 0.204 -2.649 -2.667 1.00 0.00 N +ATOM 60 CD PRO A 5 0.996 -3.314 -1.655 1.00 0.00 C +ATOM 61 HD2 PRO A 5 0.847 -2.632 -0.766 1.00 0.00 H +ATOM 62 HD3 PRO A 5 2.056 -3.359 -2.001 1.00 0.00 H +ATOM 63 CG PRO A 5 0.334 -4.719 -1.503 1.00 0.00 C +ATOM 64 HG2 PRO A 5 -0.288 -4.616 -0.593 1.00 0.00 H +ATOM 65 HG3 PRO A 5 1.022 -5.505 -1.368 1.00 0.00 H +ATOM 66 CB PRO A 5 -0.502 -4.936 -2.770 1.00 0.00 C +ATOM 67 HB2 PRO A 5 -1.379 -5.588 -2.574 1.00 0.00 H +ATOM 68 HB3 PRO A 5 0.164 -5.361 -3.566 1.00 0.00 H +ATOM 69 CA PRO A 5 -0.886 -3.509 -3.176 1.00 0.00 C +ATOM 70 HA PRO A 5 -0.892 -3.412 -4.232 1.00 0.00 H +ATOM 71 C PRO A 5 -2.225 -3.044 -2.596 1.00 0.00 C +ATOM 72 O PRO A 5 -3.165 -2.892 -3.430 1.00 0.00 O +ATOM 73 OXT PRO A 5 -2.427 -2.801 -1.417 1.00 0.00 O TER 74 PRO A 5 -ATOM 75 N SER B 1 -2.264 -1.778 1.790 1.00 0.00 N -ATOM 76 H SER B 1 -1.660 -0.993 1.908 1.00 0.00 H -ATOM 77 H2 SER B 1 -2.101 -2.468 2.475 1.00 0.00 H -ATOM 78 H3 SER B 1 -3.194 -1.427 1.892 1.00 0.00 H -ATOM 79 CA SER B 1 -2.084 -2.291 0.420 1.00 0.00 C -ATOM 80 HA SER B 1 -2.176 -1.443 -0.175 1.00 0.00 H -ATOM 81 CB SER B 1 -0.653 -2.802 0.203 1.00 0.00 C -ATOM 82 HB2 SER B 1 0.101 -2.006 0.142 1.00 0.00 H -ATOM 83 HB3 SER B 1 -0.462 -3.432 1.125 1.00 0.00 H -ATOM 84 OG SER B 1 -0.696 -3.411 -1.060 1.00 0.00 O -ATOM 85 HG SER B 1 -0.216 -2.874 -1.806 1.00 0.00 H -ATOM 86 C SER B 1 -3.086 -3.277 0.003 1.00 0.00 C -ATOM 87 O SER B 1 -3.059 -4.376 0.626 1.00 0.00 O -ATOM 88 N SER B 2 -3.905 -3.205 -1.041 1.00 0.00 N -ATOM 89 H SER B 2 -4.545 -3.997 -1.407 1.00 0.00 H -ATOM 90 CA SER B 2 -4.235 -1.909 -1.691 1.00 0.00 C -ATOM 91 HA SER B 2 -5.019 -2.350 -2.385 1.00 0.00 H -ATOM 92 CB SER B 2 -5.158 -1.050 -0.732 1.00 0.00 C -ATOM 93 HB2 SER B 2 -5.512 -0.134 -1.349 1.00 0.00 H -ATOM 94 HB3 SER B 2 -6.105 -1.456 -0.647 1.00 0.00 H -ATOM 95 OG SER B 2 -4.768 -0.821 0.594 1.00 0.00 O -ATOM 96 HG SER B 2 -4.502 0.075 0.686 1.00 0.00 H -ATOM 97 C SER B 2 -3.326 -1.092 -2.540 1.00 0.00 C -ATOM 98 O SER B 2 -3.748 -0.067 -3.079 1.00 0.00 O -ATOM 99 N SER B 3 -2.057 -1.439 -2.616 1.00 0.00 N -ATOM 100 H SER B 3 -1.739 -2.297 -2.106 1.00 0.00 H -ATOM 101 CA SER B 3 -1.054 -0.879 -3.612 1.00 0.00 C -ATOM 102 HA SER B 3 -1.516 -0.316 -4.397 1.00 0.00 H -ATOM 103 CB SER B 3 -0.075 -0.028 -2.790 1.00 0.00 C -ATOM 104 HB2 SER B 3 0.423 0.650 -3.413 1.00 0.00 H -ATOM 105 HB3 SER B 3 -0.623 0.575 -2.018 1.00 0.00 H -ATOM 106 OG SER B 3 0.761 -0.839 -2.017 1.00 0.00 O -ATOM 107 HG SER B 3 0.890 -0.550 -1.228 1.00 0.00 H -ATOM 108 C SER B 3 -0.321 -1.904 -4.488 1.00 0.00 C -ATOM 109 O SER B 3 0.615 -1.604 -5.177 1.00 0.00 O -ATOM 110 N SER B 4 -0.818 -3.159 -4.543 1.00 0.00 N -ATOM 111 H SER B 4 -1.585 -3.406 -3.813 1.00 0.00 H -ATOM 112 CA SER B 4 -0.578 -4.077 -5.739 1.00 0.00 C -ATOM 113 HA SER B 4 0.018 -3.617 -6.490 1.00 0.00 H -ATOM 114 CB SER B 4 0.301 -5.340 -5.334 1.00 0.00 C -ATOM 115 HB2 SER B 4 -0.146 -5.933 -4.501 1.00 0.00 H -ATOM 116 HB3 SER B 4 0.349 -6.050 -6.147 1.00 0.00 H -ATOM 117 OG SER B 4 1.597 -4.991 -4.839 1.00 0.00 O -ATOM 118 HG SER B 4 1.322 -4.223 -4.700 1.00 0.00 H -ATOM 119 C SER B 4 -1.844 -4.507 -6.361 1.00 0.00 C -ATOM 120 O SER B 4 -2.050 -5.663 -6.735 1.00 0.00 O -ATOM 121 N SER B 5 -2.743 -3.528 -6.502 1.00 0.00 N -ATOM 122 H SER B 5 -2.333 -2.688 -6.515 1.00 0.00 H -ATOM 123 CA SER B 5 -4.231 -3.631 -6.445 1.00 0.00 C -ATOM 124 HA SER B 5 -4.594 -4.574 -6.560 1.00 0.00 H -ATOM 125 CB SER B 5 -4.722 -3.120 -5.106 1.00 0.00 C -ATOM 126 HB2 SER B 5 -5.085 -2.092 -5.129 1.00 0.00 H -ATOM 127 HB3 SER B 5 -5.757 -3.453 -5.045 1.00 0.00 H -ATOM 128 OG SER B 5 -3.972 -3.668 -4.052 1.00 0.00 O -ATOM 129 HG SER B 5 -3.812 -3.259 -3.781 1.00 0.00 H -ATOM 130 C SER B 5 -4.818 -2.831 -7.615 1.00 0.00 C -ATOM 131 O SER B 5 -4.579 -1.653 -7.691 1.00 0.00 O -ATOM 132 OXT SER B 5 -5.638 -3.440 -8.369 1.00 0.00 O +ATOM 75 N SER B 1 -2.058 -2.101 1.036 1.00 0.00 N +ATOM 76 H SER B 1 -1.657 -2.720 0.348 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.251 -1.789 1.523 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.602 -1.372 0.635 1.00 0.00 H +ATOM 79 CA SER B 1 -2.842 -2.927 1.968 1.00 0.00 C +ATOM 80 HA SER B 1 -3.058 -2.498 2.931 1.00 0.00 H +ATOM 81 CB SER B 1 -4.153 -3.323 1.307 1.00 0.00 C +ATOM 82 HB2 SER B 1 -3.986 -3.957 0.462 1.00 0.00 H +ATOM 83 HB3 SER B 1 -4.737 -3.828 2.055 1.00 0.00 H +ATOM 84 OG SER B 1 -4.912 -2.201 0.925 1.00 0.00 O +ATOM 85 HG SER B 1 -5.121 -1.678 1.741 1.00 0.00 H +ATOM 86 C SER B 1 -1.919 -4.131 2.242 1.00 0.00 C +ATOM 87 O SER B 1 -1.803 -5.052 1.413 1.00 0.00 O +ATOM 88 N SER B 2 -1.123 -4.256 3.257 1.00 0.00 N +ATOM 89 H SER B 2 -0.591 -5.135 3.314 1.00 0.00 H +ATOM 90 CA SER B 2 -0.941 -3.454 4.505 1.00 0.00 C +ATOM 91 HA SER B 2 -1.590 -3.869 5.307 1.00 0.00 H +ATOM 92 CB SER B 2 0.485 -3.755 4.854 1.00 0.00 C +ATOM 93 HB2 SER B 2 1.088 -3.292 4.031 1.00 0.00 H +ATOM 94 HB3 SER B 2 0.701 -3.243 5.745 1.00 0.00 H +ATOM 95 OG SER B 2 0.772 -5.169 5.019 1.00 0.00 O +ATOM 96 HG SER B 2 0.052 -5.748 4.785 1.00 0.00 H +ATOM 97 C SER B 2 -1.182 -1.970 4.649 1.00 0.00 C +ATOM 98 O SER B 2 -1.525 -1.199 3.744 1.00 0.00 O +ATOM 99 N SER B 3 -0.927 -1.409 5.900 1.00 0.00 N +ATOM 100 H SER B 3 -0.735 -1.955 6.744 1.00 0.00 H +ATOM 101 CA SER B 3 -1.147 -0.051 6.333 1.00 0.00 C +ATOM 102 HA SER B 3 -2.285 0.028 6.338 1.00 0.00 H +ATOM 103 CB SER B 3 -0.622 0.122 7.773 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.456 0.280 7.743 1.00 0.00 H +ATOM 105 HB3 SER B 3 -1.043 1.028 8.240 1.00 0.00 H +ATOM 106 OG SER B 3 -0.917 -1.040 8.526 1.00 0.00 O +ATOM 107 HG SER B 3 -1.835 -1.108 8.624 1.00 0.00 H +ATOM 108 C SER B 3 -0.529 1.092 5.562 1.00 0.00 C +ATOM 109 O SER B 3 0.674 1.340 5.528 1.00 0.00 O +ATOM 110 N SER B 4 -1.435 1.846 4.926 1.00 0.00 N +ATOM 111 H SER B 4 -2.395 1.590 4.828 1.00 0.00 H +ATOM 112 CA SER B 4 -1.180 3.224 4.368 1.00 0.00 C +ATOM 113 HA SER B 4 -0.714 3.876 5.088 1.00 0.00 H +ATOM 114 CB SER B 4 -0.343 3.148 3.097 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.673 2.337 2.465 1.00 0.00 H +ATOM 116 HB3 SER B 4 -0.467 4.068 2.489 1.00 0.00 H +ATOM 117 OG SER B 4 1.082 2.999 3.255 1.00 0.00 O +ATOM 118 HG SER B 4 1.247 2.106 3.535 1.00 0.00 H +ATOM 119 C SER B 4 -2.528 3.926 3.978 1.00 0.00 C +ATOM 120 O SER B 4 -2.853 4.353 2.864 1.00 0.00 O +ATOM 121 N SER B 5 -3.422 3.847 5.005 1.00 0.00 N +ATOM 122 H SER B 5 -3.046 3.650 5.886 1.00 0.00 H +ATOM 123 CA SER B 5 -4.869 3.639 4.920 1.00 0.00 C +ATOM 124 HA SER B 5 -5.285 3.707 3.880 1.00 0.00 H +ATOM 125 CB SER B 5 -5.332 2.278 5.507 1.00 0.00 C +ATOM 126 HB2 SER B 5 -5.318 2.242 6.614 1.00 0.00 H +ATOM 127 HB3 SER B 5 -6.297 2.070 5.159 1.00 0.00 H +ATOM 128 OG SER B 5 -4.409 1.286 5.057 1.00 0.00 O +ATOM 129 HG SER B 5 -4.855 0.424 4.845 1.00 0.00 H +ATOM 130 C SER B 5 -5.642 4.766 5.640 1.00 0.00 C +ATOM 131 O SER B 5 -5.393 4.933 6.864 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.389 5.444 4.918 1.00 0.00 O TER 133 SER B 5 -ATOM 134 N THR C 1 1.749 -3.581 -2.517 1.00 0.00 N -ATOM 135 H THR C 1 0.892 -4.097 -2.277 1.00 0.00 H -ATOM 136 H2 THR C 1 1.685 -3.366 -3.544 1.00 0.00 H -ATOM 137 H3 THR C 1 1.682 -2.736 -2.049 1.00 0.00 H -ATOM 138 CA THR C 1 3.004 -4.303 -2.154 1.00 0.00 C -ATOM 139 HA THR C 1 3.002 -5.195 -2.869 1.00 0.00 H -ATOM 140 CB THR C 1 4.148 -3.366 -2.480 1.00 0.00 C -ATOM 141 HB THR C 1 4.219 -3.340 -3.566 1.00 0.00 H -ATOM 142 CG2 THR C 1 4.041 -1.869 -1.924 1.00 0.00 C -ATOM 143 HG21 THR C 1 3.167 -1.360 -2.343 1.00 0.00 H -ATOM 144 HG22 THR C 1 3.886 -1.826 -0.839 1.00 0.00 H -ATOM 145 HG23 THR C 1 4.991 -1.456 -2.355 1.00 0.00 H -ATOM 146 OG1 THR C 1 5.377 -3.948 -1.946 1.00 0.00 O -ATOM 147 HG1 THR C 1 5.954 -4.304 -2.572 1.00 0.00 H -ATOM 148 C THR C 1 2.752 -4.886 -0.756 1.00 0.00 C -ATOM 149 O THR C 1 2.396 -6.083 -0.702 1.00 0.00 O -ATOM 150 N THR C 2 2.917 -4.139 0.301 1.00 0.00 N -ATOM 151 H THR C 2 3.426 -3.227 0.287 1.00 0.00 H -ATOM 152 CA THR C 2 2.542 -4.408 1.739 1.00 0.00 C -ATOM 153 HA THR C 2 1.600 -4.893 1.689 1.00 0.00 H -ATOM 154 CB THR C 2 3.604 -5.266 2.435 1.00 0.00 C -ATOM 155 HB THR C 2 3.753 -6.128 1.818 1.00 0.00 H -ATOM 156 CG2 THR C 2 4.989 -4.552 2.738 1.00 0.00 C -ATOM 157 HG21 THR C 2 4.677 -3.731 3.463 1.00 0.00 H -ATOM 158 HG22 THR C 2 5.649 -5.307 3.136 1.00 0.00 H -ATOM 159 HG23 THR C 2 5.399 -4.324 1.826 1.00 0.00 H -ATOM 160 OG1 THR C 2 3.046 -5.736 3.688 1.00 0.00 O -ATOM 161 HG1 THR C 2 3.141 -4.754 4.346 1.00 0.00 H -ATOM 162 C THR C 2 2.195 -3.172 2.463 1.00 0.00 C -ATOM 163 O THR C 2 2.384 -2.067 2.022 1.00 0.00 O -ATOM 164 N THR C 3 1.687 -3.376 3.702 1.00 0.00 N -ATOM 165 H THR C 3 1.576 -4.385 4.026 1.00 0.00 H -ATOM 166 CA THR C 3 1.168 -2.189 4.382 1.00 0.00 C -ATOM 167 HA THR C 3 0.980 -1.433 3.748 1.00 0.00 H -ATOM 168 CB THR C 3 -0.189 -2.514 5.144 1.00 0.00 C -ATOM 169 HB THR C 3 -0.123 -3.403 5.834 1.00 0.00 H -ATOM 170 CG2 THR C 3 -0.698 -1.309 5.922 1.00 0.00 C -ATOM 171 HG21 THR C 3 -0.699 -0.427 5.308 1.00 0.00 H -ATOM 172 HG22 THR C 3 -1.724 -1.623 6.339 1.00 0.00 H -ATOM 173 HG23 THR C 3 -0.074 -1.231 6.869 1.00 0.00 H -ATOM 174 OG1 THR C 3 -1.053 -2.698 4.115 1.00 0.00 O -ATOM 175 HG1 THR C 3 -1.384 -3.602 4.222 1.00 0.00 H -ATOM 176 C THR C 3 2.225 -1.648 5.391 1.00 0.00 C -ATOM 177 O THR C 3 2.188 -1.973 6.570 1.00 0.00 O -ATOM 178 N THR C 4 3.200 -0.914 4.847 1.00 0.00 N -ATOM 179 H THR C 4 3.280 -0.770 3.851 1.00 0.00 H -ATOM 180 CA THR C 4 4.328 -0.317 5.552 1.00 0.00 C -ATOM 181 HA THR C 4 4.284 -0.476 6.549 1.00 0.00 H -ATOM 182 CB THR C 4 5.665 -0.912 5.034 1.00 0.00 C -ATOM 183 HB THR C 4 5.645 -1.938 5.441 1.00 0.00 H -ATOM 184 CG2 THR C 4 5.851 -1.079 3.500 1.00 0.00 C -ATOM 185 HG21 THR C 4 6.706 -1.710 3.271 1.00 0.00 H -ATOM 186 HG22 THR C 4 5.036 -1.493 2.943 1.00 0.00 H -ATOM 187 HG23 THR C 4 6.054 -0.085 3.146 1.00 0.00 H -ATOM 188 OG1 THR C 4 6.867 -0.407 5.519 1.00 0.00 O -ATOM 189 HG1 THR C 4 7.140 -0.718 6.116 1.00 0.00 H -ATOM 190 C THR C 4 4.249 1.220 5.432 1.00 0.00 C -ATOM 191 O THR C 4 4.559 1.853 4.399 1.00 0.00 O -ATOM 192 N THR C 5 3.604 1.773 6.465 1.00 0.00 N -ATOM 193 H THR C 5 3.540 1.360 7.342 1.00 0.00 H -ATOM 194 CA THR C 5 2.673 2.898 6.314 1.00 0.00 C -ATOM 195 HA THR C 5 2.965 3.549 5.495 1.00 0.00 H -ATOM 196 CB THR C 5 1.175 2.506 6.196 1.00 0.00 C -ATOM 197 HB THR C 5 0.842 1.828 6.879 1.00 0.00 H -ATOM 198 CG2 THR C 5 0.225 3.657 6.115 1.00 0.00 C -ATOM 199 HG21 THR C 5 0.043 4.067 7.067 1.00 0.00 H -ATOM 200 HG22 THR C 5 0.652 4.433 5.358 1.00 0.00 H -ATOM 201 HG23 THR C 5 -0.711 3.263 5.836 1.00 0.00 H -ATOM 202 OG1 THR C 5 0.958 1.914 4.968 1.00 0.00 O -ATOM 203 HG1 THR C 5 1.168 2.428 4.348 1.00 0.00 H -ATOM 204 C THR C 5 2.892 3.649 7.571 1.00 0.00 C -ATOM 205 O THR C 5 2.724 3.067 8.663 1.00 0.00 O -ATOM 206 OXT THR C 5 3.049 4.940 7.482 1.00 0.00 O +ATOM 134 N THR C 1 2.702 0.765 3.171 1.00 0.00 N +ATOM 135 H THR C 1 3.537 0.658 3.802 1.00 0.00 H +ATOM 136 H2 THR C 1 2.037 1.442 3.520 1.00 0.00 H +ATOM 137 H3 THR C 1 3.041 0.948 2.239 1.00 0.00 H +ATOM 138 CA THR C 1 2.173 -0.541 3.057 1.00 0.00 C +ATOM 139 HA THR C 1 1.734 -0.852 4.003 1.00 0.00 H +ATOM 140 CB THR C 1 1.058 -0.581 2.003 1.00 0.00 C +ATOM 141 HB THR C 1 0.268 0.031 2.368 1.00 0.00 H +ATOM 142 CG2 THR C 1 1.337 -0.192 0.586 1.00 0.00 C +ATOM 143 HG21 THR C 1 1.856 -1.062 0.091 1.00 0.00 H +ATOM 144 HG22 THR C 1 0.413 -0.096 0.103 1.00 0.00 H +ATOM 145 HG23 THR C 1 1.905 0.767 0.523 1.00 0.00 H +ATOM 146 OG1 THR C 1 0.474 -1.871 1.907 1.00 0.00 O +ATOM 147 HG1 THR C 1 -0.156 -1.904 2.680 1.00 0.00 H +ATOM 148 C THR C 1 3.371 -1.434 2.733 1.00 0.00 C +ATOM 149 O THR C 1 4.408 -1.235 3.400 1.00 0.00 O +ATOM 150 N THR C 2 3.236 -2.440 1.893 1.00 0.00 N +ATOM 151 H THR C 2 2.337 -2.686 1.536 1.00 0.00 H +ATOM 152 CA THR C 2 4.377 -3.232 1.342 1.00 0.00 C +ATOM 153 HA THR C 2 5.260 -2.995 1.891 1.00 0.00 H +ATOM 154 CB THR C 2 4.145 -4.775 1.457 1.00 0.00 C +ATOM 155 HB THR C 2 4.002 -5.004 2.491 1.00 0.00 H +ATOM 156 CG2 THR C 2 2.944 -5.260 0.645 1.00 0.00 C +ATOM 157 HG21 THR C 2 2.899 -6.305 0.828 1.00 0.00 H +ATOM 158 HG22 THR C 2 2.000 -4.765 0.994 1.00 0.00 H +ATOM 159 HG23 THR C 2 3.085 -5.109 -0.416 1.00 0.00 H +ATOM 160 OG1 THR C 2 5.322 -5.379 1.021 1.00 0.00 O +ATOM 161 HG1 THR C 2 5.506 -5.154 0.086 1.00 0.00 H +ATOM 162 C THR C 2 4.679 -2.611 -0.034 1.00 0.00 C +ATOM 163 O THR C 2 4.257 -3.102 -1.058 1.00 0.00 O +ATOM 164 N THR C 3 5.013 -1.319 0.056 1.00 0.00 N +ATOM 165 H THR C 3 5.254 -1.028 0.984 1.00 0.00 H +ATOM 166 CA THR C 3 4.600 -0.306 -0.913 1.00 0.00 C +ATOM 167 HA THR C 3 3.558 -0.366 -1.063 1.00 0.00 H +ATOM 168 CB THR C 3 4.955 1.021 -0.226 1.00 0.00 C +ATOM 169 HB THR C 3 6.009 1.134 -0.301 1.00 0.00 H +ATOM 170 CG2 THR C 3 4.288 2.281 -0.809 1.00 0.00 C +ATOM 171 HG21 THR C 3 4.666 3.242 -0.388 1.00 0.00 H +ATOM 172 HG22 THR C 3 4.417 2.283 -1.892 1.00 0.00 H +ATOM 173 HG23 THR C 3 3.251 2.229 -0.515 1.00 0.00 H +ATOM 174 OG1 THR C 3 4.532 0.975 1.177 1.00 0.00 O +ATOM 175 HG1 THR C 3 4.853 0.116 1.504 1.00 0.00 H +ATOM 176 C THR C 3 5.282 -0.475 -2.301 1.00 0.00 C +ATOM 177 O THR C 3 6.507 -0.628 -2.384 1.00 0.00 O +ATOM 178 N THR C 4 4.571 -0.376 -3.462 1.00 0.00 N +ATOM 179 H THR C 4 3.594 -0.089 -3.267 1.00 0.00 H +ATOM 180 CA THR C 4 5.006 -0.689 -4.821 1.00 0.00 C +ATOM 181 HA THR C 4 6.046 -0.510 -4.938 1.00 0.00 H +ATOM 182 CB THR C 4 4.917 -2.196 -5.088 1.00 0.00 C +ATOM 183 HB THR C 4 5.525 -2.735 -4.312 1.00 0.00 H +ATOM 184 CG2 THR C 4 3.494 -2.834 -5.121 1.00 0.00 C +ATOM 185 HG21 THR C 4 3.446 -3.962 -5.144 1.00 0.00 H +ATOM 186 HG22 THR C 4 3.075 -2.602 -4.144 1.00 0.00 H +ATOM 187 HG23 THR C 4 2.860 -2.313 -5.798 1.00 0.00 H +ATOM 188 OG1 THR C 4 5.552 -2.588 -6.312 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.467 -2.516 -6.242 1.00 0.00 H +ATOM 190 C THR C 4 4.269 0.256 -5.844 1.00 0.00 C +ATOM 191 O THR C 4 3.718 -0.109 -6.885 1.00 0.00 O +ATOM 192 N THR C 5 4.276 1.529 -5.468 1.00 0.00 N +ATOM 193 H THR C 5 4.755 1.805 -4.608 1.00 0.00 H +ATOM 194 CA THR C 5 3.634 2.646 -6.167 1.00 0.00 C +ATOM 195 HA THR C 5 2.729 2.256 -6.553 1.00 0.00 H +ATOM 196 CB THR C 5 3.353 3.890 -5.255 1.00 0.00 C +ATOM 197 HB THR C 5 4.112 4.656 -5.127 1.00 0.00 H +ATOM 198 CG2 THR C 5 2.207 4.674 -5.754 1.00 0.00 C +ATOM 199 HG21 THR C 5 1.439 3.910 -5.856 1.00 0.00 H +ATOM 200 HG22 THR C 5 1.998 5.510 -5.142 1.00 0.00 H +ATOM 201 HG23 THR C 5 2.473 5.087 -6.765 1.00 0.00 H +ATOM 202 OG1 THR C 5 3.041 3.466 -3.929 1.00 0.00 O +ATOM 203 HG1 THR C 5 3.824 3.107 -3.504 1.00 0.00 H +ATOM 204 C THR C 5 4.448 3.072 -7.395 1.00 0.00 C +ATOM 205 O THR C 5 5.695 3.094 -7.352 1.00 0.00 O +ATOM 206 OXT THR C 5 3.819 3.530 -8.369 1.00 0.00 O TER 207 THR C 5 ENDMDL MODEL 3 -ATOM 1 N PRO A 1 2.109 1.240 2.459 1.00 0.00 N -ATOM 2 H2 PRO A 1 2.084 0.209 2.649 1.00 0.00 H -ATOM 3 H3 PRO A 1 2.122 1.680 3.389 1.00 0.00 H -ATOM 4 CD PRO A 1 3.310 1.541 1.649 1.00 0.00 C -ATOM 5 HD2 PRO A 1 3.995 0.669 1.631 1.00 0.00 H -ATOM 6 HD3 PRO A 1 3.808 2.360 2.144 1.00 0.00 H -ATOM 7 CG PRO A 1 2.970 1.740 0.189 1.00 0.00 C -ATOM 8 HG2 PRO A 1 3.523 0.979 -0.367 1.00 0.00 H -ATOM 9 HG3 PRO A 1 3.252 2.762 -0.012 1.00 0.00 H -ATOM 10 CB PRO A 1 1.447 1.549 0.199 1.00 0.00 C -ATOM 11 HB2 PRO A 1 1.086 0.552 -0.139 1.00 0.00 H -ATOM 12 HB3 PRO A 1 1.008 2.230 -0.453 1.00 0.00 H -ATOM 13 CA PRO A 1 1.099 1.868 1.656 1.00 0.00 C -ATOM 14 HA PRO A 1 1.184 2.932 1.664 1.00 0.00 H -ATOM 15 C PRO A 1 -0.277 1.427 2.006 1.00 0.00 C -ATOM 16 O PRO A 1 -0.520 0.200 1.979 1.00 0.00 O -ATOM 17 N PRO A 2 -1.240 2.318 2.345 1.00 0.00 N -ATOM 18 CD PRO A 2 -0.894 3.727 2.449 1.00 0.00 C -ATOM 19 HD2 PRO A 2 -0.723 4.159 1.475 1.00 0.00 H -ATOM 20 HD3 PRO A 2 -0.041 3.823 3.149 1.00 0.00 H -ATOM 21 CG PRO A 2 -2.040 4.358 3.195 1.00 0.00 C -ATOM 22 HG2 PRO A 2 -1.985 5.383 3.011 1.00 0.00 H -ATOM 23 HG3 PRO A 2 -1.976 4.360 4.204 1.00 0.00 H -ATOM 24 CB PRO A 2 -3.258 3.563 2.714 1.00 0.00 C -ATOM 25 HB2 PRO A 2 -3.737 4.171 1.969 1.00 0.00 H -ATOM 26 HB3 PRO A 2 -3.958 3.269 3.483 1.00 0.00 H -ATOM 27 CA PRO A 2 -2.722 2.226 2.095 1.00 0.00 C -ATOM 28 HA PRO A 2 -3.196 1.448 2.612 1.00 0.00 H -ATOM 29 C PRO A 2 -2.962 2.127 0.551 1.00 0.00 C -ATOM 30 O PRO A 2 -2.063 1.759 -0.194 1.00 0.00 O -ATOM 31 N PRO A 3 -4.091 2.514 -0.063 1.00 0.00 N -ATOM 32 CD PRO A 3 -5.399 2.665 0.454 1.00 0.00 C -ATOM 33 HD2 PRO A 3 -5.441 3.299 1.410 1.00 0.00 H -ATOM 34 HD3 PRO A 3 -5.926 1.725 0.587 1.00 0.00 H -ATOM 35 CG PRO A 3 -6.206 3.358 -0.644 1.00 0.00 C -ATOM 36 HG2 PRO A 3 -6.192 4.464 -0.552 1.00 0.00 H -ATOM 37 HG3 PRO A 3 -7.202 2.963 -0.726 1.00 0.00 H -ATOM 38 CB PRO A 3 -5.574 2.933 -1.995 1.00 0.00 C -ATOM 39 HB2 PRO A 3 -5.535 3.773 -2.749 1.00 0.00 H -ATOM 40 HB3 PRO A 3 -6.031 1.982 -2.258 1.00 0.00 H -ATOM 41 CA PRO A 3 -4.079 2.796 -1.546 1.00 0.00 C -ATOM 42 HA PRO A 3 -3.638 1.851 -1.909 1.00 0.00 H -ATOM 43 C PRO A 3 -3.063 4.003 -1.726 1.00 0.00 C -ATOM 44 O PRO A 3 -3.252 5.043 -1.141 1.00 0.00 O -ATOM 45 N PRO A 4 -2.079 3.816 -2.655 1.00 0.00 N -ATOM 46 CD PRO A 4 -2.026 2.932 -3.777 1.00 0.00 C -ATOM 47 HD2 PRO A 4 -3.021 2.760 -4.162 1.00 0.00 H -ATOM 48 HD3 PRO A 4 -1.708 2.002 -3.609 1.00 0.00 H -ATOM 49 CG PRO A 4 -1.161 3.597 -4.836 1.00 0.00 C -ATOM 50 HG2 PRO A 4 -1.730 4.369 -5.259 1.00 0.00 H -ATOM 51 HG3 PRO A 4 -0.821 2.899 -5.665 1.00 0.00 H -ATOM 52 CB PRO A 4 -0.029 4.136 -3.925 1.00 0.00 C -ATOM 53 HB2 PRO A 4 0.526 5.001 -4.386 1.00 0.00 H -ATOM 54 HB3 PRO A 4 0.673 3.334 -3.673 1.00 0.00 H -ATOM 55 CA PRO A 4 -0.833 4.570 -2.641 1.00 0.00 C -ATOM 56 HA PRO A 4 -0.393 4.357 -1.718 1.00 0.00 H -ATOM 57 C PRO A 4 -0.996 6.156 -2.551 1.00 0.00 C -ATOM 58 O PRO A 4 -1.817 6.767 -3.181 1.00 0.00 O -ATOM 59 N PRO A 5 0.066 6.782 -2.116 1.00 0.00 N -ATOM 60 CD PRO A 5 0.177 8.238 -2.186 1.00 0.00 C -ATOM 61 HD2 PRO A 5 -0.517 8.894 -1.713 1.00 0.00 H -ATOM 62 HD3 PRO A 5 0.109 8.608 -3.231 1.00 0.00 H -ATOM 63 CG PRO A 5 1.599 8.568 -1.668 1.00 0.00 C -ATOM 64 HG2 PRO A 5 1.531 8.786 -0.662 1.00 0.00 H -ATOM 65 HG3 PRO A 5 2.008 9.415 -2.169 1.00 0.00 H -ATOM 66 CB PRO A 5 2.413 7.364 -1.760 1.00 0.00 C -ATOM 67 HB2 PRO A 5 3.093 7.188 -0.925 1.00 0.00 H -ATOM 68 HB3 PRO A 5 3.007 7.315 -2.707 1.00 0.00 H -ATOM 69 CA PRO A 5 1.344 6.244 -1.648 1.00 0.00 C -ATOM 70 HA PRO A 5 1.551 5.332 -2.237 1.00 0.00 H -ATOM 71 C PRO A 5 1.266 5.827 -0.140 1.00 0.00 C -ATOM 72 O PRO A 5 0.853 6.630 0.782 1.00 0.00 O -ATOM 73 OXT PRO A 5 1.536 4.613 0.058 1.00 0.00 O +ATOM 1 N PRO A 1 -4.662 -1.072 -1.859 1.00 0.00 N +ATOM 2 H2 PRO A 1 -4.678 -1.125 -0.847 1.00 0.00 H +ATOM 3 H3 PRO A 1 -3.846 -1.446 -2.221 1.00 0.00 H +ATOM 4 CD PRO A 1 -5.743 -1.847 -2.376 1.00 0.00 C +ATOM 5 HD2 PRO A 1 -6.595 -1.875 -1.696 1.00 0.00 H +ATOM 6 HD3 PRO A 1 -5.373 -2.877 -2.402 1.00 0.00 H +ATOM 7 CG PRO A 1 -6.091 -1.311 -3.781 1.00 0.00 C +ATOM 8 HG2 PRO A 1 -7.138 -1.014 -3.770 1.00 0.00 H +ATOM 9 HG3 PRO A 1 -5.771 -1.942 -4.659 1.00 0.00 H +ATOM 10 CB PRO A 1 -5.265 0.019 -3.842 1.00 0.00 C +ATOM 11 HB2 PRO A 1 -5.933 0.762 -4.250 1.00 0.00 H +ATOM 12 HB3 PRO A 1 -4.360 -0.059 -4.549 1.00 0.00 H +ATOM 13 CA PRO A 1 -4.781 0.257 -2.391 1.00 0.00 C +ATOM 14 HA PRO A 1 -3.872 0.804 -2.318 1.00 0.00 H +ATOM 15 C PRO A 1 -5.788 1.060 -1.563 1.00 0.00 C +ATOM 16 O PRO A 1 -6.999 0.760 -1.649 1.00 0.00 O +ATOM 17 N PRO A 2 -5.398 2.023 -0.690 1.00 0.00 N +ATOM 18 CD PRO A 2 -5.934 1.930 0.646 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -6.485 0.978 0.795 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -6.441 2.768 1.072 1.00 0.00 H +ATOM 21 CG PRO A 2 -4.661 1.786 1.537 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -4.699 0.905 2.146 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -4.695 2.719 2.048 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.473 1.763 0.582 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.356 0.717 0.293 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -2.554 2.144 1.016 1.00 0.00 H +ATOM 27 CA PRO A 2 -4.090 2.623 -0.509 1.00 0.00 C +ATOM 28 HA PRO A 2 -4.211 3.652 -0.123 1.00 0.00 H +ATOM 29 C PRO A 2 -3.183 2.941 -1.718 1.00 0.00 C +ATOM 30 O PRO A 2 -3.587 2.836 -2.865 1.00 0.00 O +ATOM 31 N PRO A 3 -1.924 3.466 -1.551 1.00 0.00 N +ATOM 32 CD PRO A 3 -1.294 4.122 -0.417 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -1.753 3.959 0.528 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -1.173 5.178 -0.541 1.00 0.00 H +ATOM 35 CG PRO A 3 0.152 3.559 -0.471 1.00 0.00 C +ATOM 36 HG2 PRO A 3 0.128 2.530 -0.202 1.00 0.00 H +ATOM 37 HG3 PRO A 3 0.882 4.138 0.124 1.00 0.00 H +ATOM 38 CB PRO A 3 0.488 3.445 -1.957 1.00 0.00 C +ATOM 39 HB2 PRO A 3 1.250 2.657 -2.066 1.00 0.00 H +ATOM 40 HB3 PRO A 3 0.776 4.457 -2.332 1.00 0.00 H +ATOM 41 CA PRO A 3 -0.889 2.979 -2.476 1.00 0.00 C +ATOM 42 HA PRO A 3 -1.014 3.414 -3.480 1.00 0.00 H +ATOM 43 C PRO A 3 -0.846 1.446 -2.590 1.00 0.00 C +ATOM 44 O PRO A 3 -1.173 0.791 -1.579 1.00 0.00 O +ATOM 45 N PRO A 4 -0.460 0.863 -3.793 1.00 0.00 N +ATOM 46 CD PRO A 4 -0.310 1.598 -5.034 1.00 0.00 C +ATOM 47 HD2 PRO A 4 0.506 2.395 -4.970 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -1.302 2.092 -5.222 1.00 0.00 H +ATOM 49 CG PRO A 4 0.063 0.519 -6.088 1.00 0.00 C +ATOM 50 HG2 PRO A 4 1.176 0.565 -6.002 1.00 0.00 H +ATOM 51 HG3 PRO A 4 -0.264 0.807 -7.090 1.00 0.00 H +ATOM 52 CB PRO A 4 -0.487 -0.807 -5.555 1.00 0.00 C +ATOM 53 HB2 PRO A 4 -0.017 -1.729 -5.990 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -1.506 -1.009 -5.819 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.478 -0.572 -4.010 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.396 -0.940 -3.674 1.00 0.00 H +ATOM 57 C PRO A 4 0.534 -1.255 -3.084 1.00 0.00 C +ATOM 58 O PRO A 4 1.582 -0.718 -2.734 1.00 0.00 O +ATOM 59 N PRO A 5 0.203 -2.550 -2.725 1.00 0.00 N +ATOM 60 CD PRO A 5 1.116 -3.377 -1.907 1.00 0.00 C +ATOM 61 HD2 PRO A 5 1.414 -2.841 -0.995 1.00 0.00 H +ATOM 62 HD3 PRO A 5 1.974 -3.601 -2.515 1.00 0.00 H +ATOM 63 CG PRO A 5 0.404 -4.650 -1.520 1.00 0.00 C +ATOM 64 HG2 PRO A 5 -0.210 -4.538 -0.603 1.00 0.00 H +ATOM 65 HG3 PRO A 5 1.055 -5.487 -1.387 1.00 0.00 H +ATOM 66 CB PRO A 5 -0.530 -4.786 -2.725 1.00 0.00 C +ATOM 67 HB2 PRO A 5 -1.506 -5.264 -2.618 1.00 0.00 H +ATOM 68 HB3 PRO A 5 0.092 -5.251 -3.440 1.00 0.00 H +ATOM 69 CA PRO A 5 -0.882 -3.345 -3.165 1.00 0.00 C +ATOM 70 HA PRO A 5 -1.004 -3.313 -4.233 1.00 0.00 H +ATOM 71 C PRO A 5 -2.300 -2.898 -2.600 1.00 0.00 C +ATOM 72 O PRO A 5 -3.211 -2.802 -3.452 1.00 0.00 O +ATOM 73 OXT PRO A 5 -2.469 -2.680 -1.364 1.00 0.00 O TER 74 PRO A 5 -ATOM 75 N SER B 1 -2.217 -2.174 1.829 1.00 0.00 N -ATOM 76 H SER B 1 -1.467 -1.488 1.978 1.00 0.00 H -ATOM 77 H2 SER B 1 -1.996 -2.880 2.547 1.00 0.00 H -ATOM 78 H3 SER B 1 -3.076 -1.625 1.942 1.00 0.00 H -ATOM 79 CA SER B 1 -2.096 -2.564 0.454 1.00 0.00 C -ATOM 80 HA SER B 1 -2.233 -1.711 -0.158 1.00 0.00 H -ATOM 81 CB SER B 1 -0.607 -3.114 0.186 1.00 0.00 C -ATOM 82 HB2 SER B 1 0.161 -2.399 0.457 1.00 0.00 H -ATOM 83 HB3 SER B 1 -0.448 -3.837 0.995 1.00 0.00 H -ATOM 84 OG SER B 1 -0.422 -3.813 -1.035 1.00 0.00 O -ATOM 85 HG SER B 1 -0.391 -4.688 -0.782 1.00 0.00 H -ATOM 86 C SER B 1 -3.047 -3.638 0.140 1.00 0.00 C -ATOM 87 O SER B 1 -3.311 -4.684 0.788 1.00 0.00 O -ATOM 88 N SER B 2 -3.935 -3.379 -0.895 1.00 0.00 N -ATOM 89 H SER B 2 -4.167 -4.285 -1.379 1.00 0.00 H -ATOM 90 CA SER B 2 -4.340 -2.175 -1.597 1.00 0.00 C -ATOM 91 HA SER B 2 -4.933 -2.583 -2.440 1.00 0.00 H -ATOM 92 CB SER B 2 -5.272 -1.334 -0.655 1.00 0.00 C -ATOM 93 HB2 SER B 2 -5.446 -0.382 -1.151 1.00 0.00 H -ATOM 94 HB3 SER B 2 -6.171 -1.920 -0.536 1.00 0.00 H -ATOM 95 OG SER B 2 -4.735 -1.147 0.670 1.00 0.00 O -ATOM 96 HG SER B 2 -4.035 -0.456 0.619 1.00 0.00 H -ATOM 97 C SER B 2 -3.278 -1.353 -2.387 1.00 0.00 C -ATOM 98 O SER B 2 -3.464 -0.189 -2.716 1.00 0.00 O -ATOM 99 N SER B 3 -2.105 -1.879 -2.781 1.00 0.00 N -ATOM 100 H SER B 3 -2.085 -2.875 -2.620 1.00 0.00 H -ATOM 101 CA SER B 3 -1.075 -1.117 -3.597 1.00 0.00 C -ATOM 102 HA SER B 3 -1.529 -0.316 -4.194 1.00 0.00 H -ATOM 103 CB SER B 3 -0.115 -0.276 -2.707 1.00 0.00 C -ATOM 104 HB2 SER B 3 0.376 0.434 -3.339 1.00 0.00 H -ATOM 105 HB3 SER B 3 -0.592 0.295 -1.929 1.00 0.00 H -ATOM 106 OG SER B 3 0.764 -1.041 -1.993 1.00 0.00 O -ATOM 107 HG SER B 3 0.188 -1.591 -1.320 1.00 0.00 H -ATOM 108 C SER B 3 -0.305 -2.041 -4.576 1.00 0.00 C -ATOM 109 O SER B 3 0.698 -1.588 -5.120 1.00 0.00 O -ATOM 110 N SER B 4 -0.818 -3.184 -4.799 1.00 0.00 N -ATOM 111 H SER B 4 -1.754 -3.338 -4.519 1.00 0.00 H -ATOM 112 CA SER B 4 -0.381 -4.022 -5.934 1.00 0.00 C -ATOM 113 HA SER B 4 0.246 -3.484 -6.622 1.00 0.00 H -ATOM 114 CB SER B 4 0.486 -5.298 -5.488 1.00 0.00 C -ATOM 115 HB2 SER B 4 -0.161 -5.882 -4.817 1.00 0.00 H -ATOM 116 HB3 SER B 4 0.657 -5.883 -6.432 1.00 0.00 H -ATOM 117 OG SER B 4 1.694 -5.070 -4.936 1.00 0.00 O -ATOM 118 HG SER B 4 2.395 -4.252 -5.738 1.00 0.00 H -ATOM 119 C SER B 4 -1.661 -4.469 -6.669 1.00 0.00 C -ATOM 120 O SER B 4 -1.932 -5.703 -6.878 1.00 0.00 O -ATOM 121 N SER B 5 -2.588 -3.479 -6.895 1.00 0.00 N -ATOM 122 H SER B 5 -2.396 -2.523 -6.954 1.00 0.00 H -ATOM 123 CA SER B 5 -4.052 -3.680 -6.775 1.00 0.00 C -ATOM 124 HA SER B 5 -4.372 -4.647 -6.760 1.00 0.00 H -ATOM 125 CB SER B 5 -4.538 -3.139 -5.436 1.00 0.00 C -ATOM 126 HB2 SER B 5 -4.309 -2.119 -5.380 1.00 0.00 H -ATOM 127 HB3 SER B 5 -5.638 -3.219 -5.389 1.00 0.00 H -ATOM 128 OG SER B 5 -3.848 -3.747 -4.270 1.00 0.00 O -ATOM 129 HG SER B 5 -4.908 -4.626 -4.248 1.00 0.00 H -ATOM 130 C SER B 5 -4.947 -2.935 -7.802 1.00 0.00 C -ATOM 131 O SER B 5 -4.461 -1.880 -8.286 1.00 0.00 O -ATOM 132 OXT SER B 5 -6.087 -3.380 -8.062 1.00 0.00 O +ATOM 75 N SER B 1 -2.123 -1.932 1.185 1.00 0.00 N +ATOM 76 H SER B 1 -1.840 -2.337 0.310 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.265 -1.679 1.707 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.585 -1.129 0.929 1.00 0.00 H +ATOM 79 CA SER B 1 -2.882 -2.941 1.932 1.00 0.00 C +ATOM 80 HA SER B 1 -3.052 -2.548 2.958 1.00 0.00 H +ATOM 81 CB SER B 1 -4.220 -3.233 1.284 1.00 0.00 C +ATOM 82 HB2 SER B 1 -4.049 -3.962 0.476 1.00 0.00 H +ATOM 83 HB3 SER B 1 -4.922 -3.726 1.974 1.00 0.00 H +ATOM 84 OG SER B 1 -4.861 -2.019 0.795 1.00 0.00 O +ATOM 85 HG SER B 1 -4.420 -1.773 -0.028 1.00 0.00 H +ATOM 86 C SER B 1 -1.962 -4.113 2.168 1.00 0.00 C +ATOM 87 O SER B 1 -2.207 -5.189 1.663 1.00 0.00 O +ATOM 88 N SER B 2 -0.973 -4.064 3.063 1.00 0.00 N +ATOM 89 H SER B 2 -0.218 -4.754 2.904 1.00 0.00 H +ATOM 90 CA SER B 2 -0.883 -3.603 4.468 1.00 0.00 C +ATOM 91 HA SER B 2 -1.611 -3.967 5.201 1.00 0.00 H +ATOM 92 CB SER B 2 0.554 -3.956 4.951 1.00 0.00 C +ATOM 93 HB2 SER B 2 1.287 -3.371 4.340 1.00 0.00 H +ATOM 94 HB3 SER B 2 0.661 -3.668 5.964 1.00 0.00 H +ATOM 95 OG SER B 2 0.820 -5.349 4.691 1.00 0.00 O +ATOM 96 HG SER B 2 1.748 -5.508 4.490 1.00 0.00 H +ATOM 97 C SER B 2 -1.227 -2.142 4.726 1.00 0.00 C +ATOM 98 O SER B 2 -1.593 -1.353 3.866 1.00 0.00 O +ATOM 99 N SER B 3 -1.053 -1.621 5.958 1.00 0.00 N +ATOM 100 H SER B 3 -0.704 -2.124 6.796 1.00 0.00 H +ATOM 101 CA SER B 3 -1.260 -0.191 6.294 1.00 0.00 C +ATOM 102 HA SER B 3 -2.340 -0.043 6.155 1.00 0.00 H +ATOM 103 CB SER B 3 -0.809 0.021 7.714 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.271 0.008 7.663 1.00 0.00 H +ATOM 105 HB3 SER B 3 -1.238 0.991 8.082 1.00 0.00 H +ATOM 106 OG SER B 3 -1.306 -1.057 8.520 1.00 0.00 O +ATOM 107 HG SER B 3 -2.230 -1.244 8.352 1.00 0.00 H +ATOM 108 C SER B 3 -0.488 0.884 5.460 1.00 0.00 C +ATOM 109 O SER B 3 0.750 0.931 5.388 1.00 0.00 O +ATOM 110 N SER B 4 -1.371 1.697 4.746 1.00 0.00 N +ATOM 111 H SER B 4 -2.327 1.421 4.711 1.00 0.00 H +ATOM 112 CA SER B 4 -1.017 2.978 4.197 1.00 0.00 C +ATOM 113 HA SER B 4 -0.427 3.570 4.881 1.00 0.00 H +ATOM 114 CB SER B 4 -0.269 2.933 2.858 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.622 2.156 2.218 1.00 0.00 H +ATOM 116 HB3 SER B 4 -0.440 3.841 2.278 1.00 0.00 H +ATOM 117 OG SER B 4 1.158 2.830 3.059 1.00 0.00 O +ATOM 118 HG SER B 4 1.281 1.883 3.196 1.00 0.00 H +ATOM 119 C SER B 4 -2.398 3.668 3.921 1.00 0.00 C +ATOM 120 O SER B 4 -2.682 4.225 2.851 1.00 0.00 O +ATOM 121 N SER B 5 -3.354 3.611 4.934 1.00 0.00 N +ATOM 122 H SER B 5 -3.058 3.381 5.831 1.00 0.00 H +ATOM 123 CA SER B 5 -4.776 3.630 4.701 1.00 0.00 C +ATOM 124 HA SER B 5 -4.951 3.922 3.618 1.00 0.00 H +ATOM 125 CB SER B 5 -5.279 2.226 5.060 1.00 0.00 C +ATOM 126 HB2 SER B 5 -5.343 2.173 6.158 1.00 0.00 H +ATOM 127 HB3 SER B 5 -6.225 2.099 4.642 1.00 0.00 H +ATOM 128 OG SER B 5 -4.375 1.168 4.666 1.00 0.00 O +ATOM 129 HG SER B 5 -4.796 0.325 4.773 1.00 0.00 H +ATOM 130 C SER B 5 -5.609 4.575 5.557 1.00 0.00 C +ATOM 131 O SER B 5 -5.336 4.704 6.781 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.584 5.118 4.947 1.00 0.00 O TER 133 SER B 5 -ATOM 134 N THR C 1 1.687 -3.647 -2.678 1.00 0.00 N -ATOM 135 H THR C 1 1.024 -4.254 -2.263 1.00 0.00 H -ATOM 136 H2 THR C 1 1.620 -3.879 -3.638 1.00 0.00 H -ATOM 137 H3 THR C 1 1.507 -2.636 -2.599 1.00 0.00 H -ATOM 138 CA THR C 1 2.983 -3.977 -2.182 1.00 0.00 C -ATOM 139 HA THR C 1 3.331 -4.881 -2.729 1.00 0.00 H -ATOM 140 CB THR C 1 4.037 -2.907 -2.521 1.00 0.00 C -ATOM 141 HB THR C 1 3.798 -2.568 -3.569 1.00 0.00 H -ATOM 142 CG2 THR C 1 4.133 -1.680 -1.679 1.00 0.00 C -ATOM 143 HG21 THR C 1 3.193 -1.065 -1.748 1.00 0.00 H -ATOM 144 HG22 THR C 1 4.361 -1.996 -0.668 1.00 0.00 H -ATOM 145 HG23 THR C 1 4.927 -1.054 -2.120 1.00 0.00 H -ATOM 146 OG1 THR C 1 5.260 -3.527 -2.418 1.00 0.00 O -ATOM 147 HG1 THR C 1 5.435 -4.157 -3.194 1.00 0.00 H -ATOM 148 C THR C 1 2.941 -4.484 -0.727 1.00 0.00 C -ATOM 149 O THR C 1 2.897 -5.715 -0.510 1.00 0.00 O -ATOM 150 N THR C 2 2.780 -3.633 0.299 1.00 0.00 N -ATOM 151 H THR C 2 2.785 -2.669 0.021 1.00 0.00 H -ATOM 152 CA THR C 2 2.507 -4.005 1.703 1.00 0.00 C -ATOM 153 HA THR C 2 1.671 -4.716 1.675 1.00 0.00 H -ATOM 154 CB THR C 2 3.628 -4.794 2.402 1.00 0.00 C -ATOM 155 HB THR C 2 3.821 -5.720 1.834 1.00 0.00 H -ATOM 156 CG2 THR C 2 4.918 -4.006 2.422 1.00 0.00 C -ATOM 157 HG21 THR C 2 4.683 -3.199 3.189 1.00 0.00 H -ATOM 158 HG22 THR C 2 5.650 -4.721 2.892 1.00 0.00 H -ATOM 159 HG23 THR C 2 5.271 -3.497 1.507 1.00 0.00 H -ATOM 160 OG1 THR C 2 3.324 -5.170 3.725 1.00 0.00 O -ATOM 161 HG1 THR C 2 3.390 -4.546 4.164 1.00 0.00 H -ATOM 162 C THR C 2 1.999 -2.751 2.472 1.00 0.00 C -ATOM 163 O THR C 2 2.068 -1.684 1.879 1.00 0.00 O -ATOM 164 N THR C 3 1.561 -2.927 3.652 1.00 0.00 N -ATOM 165 H THR C 3 1.637 -3.908 3.966 1.00 0.00 H -ATOM 166 CA THR C 3 1.001 -1.914 4.563 1.00 0.00 C -ATOM 167 HA THR C 3 0.712 -1.015 4.015 1.00 0.00 H -ATOM 168 CB THR C 3 -0.258 -2.541 5.169 1.00 0.00 C -ATOM 169 HB THR C 3 0.011 -3.399 5.820 1.00 0.00 H -ATOM 170 CG2 THR C 3 -1.046 -1.522 5.912 1.00 0.00 C -ATOM 171 HG21 THR C 3 -1.186 -0.588 5.310 1.00 0.00 H -ATOM 172 HG22 THR C 3 -2.082 -1.863 6.171 1.00 0.00 H -ATOM 173 HG23 THR C 3 -0.600 -1.421 6.919 1.00 0.00 H -ATOM 174 OG1 THR C 3 -1.153 -2.956 4.097 1.00 0.00 O -ATOM 175 HG1 THR C 3 -0.931 -3.793 3.607 1.00 0.00 H -ATOM 176 C THR C 3 2.110 -1.345 5.491 1.00 0.00 C -ATOM 177 O THR C 3 2.024 -1.512 6.717 1.00 0.00 O -ATOM 178 N THR C 4 3.281 -0.889 4.929 1.00 0.00 N -ATOM 179 H THR C 4 3.248 -0.738 3.915 1.00 0.00 H -ATOM 180 CA THR C 4 4.384 -0.272 5.664 1.00 0.00 C -ATOM 181 HA THR C 4 4.277 -0.477 6.733 1.00 0.00 H -ATOM 182 CB THR C 4 5.715 -0.824 5.186 1.00 0.00 C -ATOM 183 HB THR C 4 5.735 -1.897 5.300 1.00 0.00 H -ATOM 184 CG2 THR C 4 6.206 -0.606 3.717 1.00 0.00 C -ATOM 185 HG21 THR C 4 7.198 -0.986 3.604 1.00 0.00 H -ATOM 186 HG22 THR C 4 5.505 -0.959 3.030 1.00 0.00 H -ATOM 187 HG23 THR C 4 6.275 0.477 3.553 1.00 0.00 H -ATOM 188 OG1 THR C 4 6.697 -0.240 6.028 1.00 0.00 O -ATOM 189 HG1 THR C 4 6.364 -0.275 7.226 1.00 0.00 H -ATOM 190 C THR C 4 4.030 1.169 5.531 1.00 0.00 C -ATOM 191 O THR C 4 4.299 1.781 4.483 1.00 0.00 O -ATOM 192 N THR C 5 3.311 1.736 6.573 1.00 0.00 N -ATOM 193 H THR C 5 3.100 1.205 7.381 1.00 0.00 H -ATOM 194 CA THR C 5 2.335 2.793 6.331 1.00 0.00 C -ATOM 195 HA THR C 5 2.688 3.329 5.456 1.00 0.00 H -ATOM 196 CB THR C 5 0.976 2.092 6.180 1.00 0.00 C -ATOM 197 HB THR C 5 0.776 1.326 6.967 1.00 0.00 H -ATOM 198 CG2 THR C 5 -0.308 2.968 6.088 1.00 0.00 C -ATOM 199 HG21 THR C 5 -0.326 3.471 7.033 1.00 0.00 H -ATOM 200 HG22 THR C 5 -0.053 3.756 5.369 1.00 0.00 H -ATOM 201 HG23 THR C 5 -1.274 2.543 5.825 1.00 0.00 H -ATOM 202 OG1 THR C 5 0.936 1.363 4.990 1.00 0.00 O -ATOM 203 HG1 THR C 5 0.918 2.008 4.113 1.00 0.00 H -ATOM 204 C THR C 5 2.287 3.718 7.530 1.00 0.00 C -ATOM 205 O THR C 5 2.025 3.149 8.592 1.00 0.00 O -ATOM 206 OXT THR C 5 2.475 4.931 7.278 1.00 0.00 O +ATOM 134 N THR C 1 2.831 0.721 3.204 1.00 0.00 N +ATOM 135 H THR C 1 3.476 0.766 3.980 1.00 0.00 H +ATOM 136 H2 THR C 1 2.079 1.308 3.365 1.00 0.00 H +ATOM 137 H3 THR C 1 3.353 1.004 2.389 1.00 0.00 H +ATOM 138 CA THR C 1 2.315 -0.632 3.182 1.00 0.00 C +ATOM 139 HA THR C 1 1.825 -0.931 4.112 1.00 0.00 H +ATOM 140 CB THR C 1 1.151 -0.713 2.179 1.00 0.00 C +ATOM 141 HB THR C 1 0.303 -0.212 2.556 1.00 0.00 H +ATOM 142 CG2 THR C 1 1.329 -0.138 0.777 1.00 0.00 C +ATOM 143 HG21 THR C 1 1.865 -0.832 0.086 1.00 0.00 H +ATOM 144 HG22 THR C 1 0.392 -0.057 0.322 1.00 0.00 H +ATOM 145 HG23 THR C 1 1.833 0.832 0.818 1.00 0.00 H +ATOM 146 OG1 THR C 1 0.644 -2.016 1.970 1.00 0.00 O +ATOM 147 HG1 THR C 1 0.164 -2.378 2.728 1.00 0.00 H +ATOM 148 C THR C 1 3.473 -1.598 2.920 1.00 0.00 C +ATOM 149 O THR C 1 4.521 -1.503 3.558 1.00 0.00 O +ATOM 150 N THR C 2 3.319 -2.618 2.060 1.00 0.00 N +ATOM 151 H THR C 2 2.377 -2.786 1.754 1.00 0.00 H +ATOM 152 CA THR C 2 4.378 -3.310 1.305 1.00 0.00 C +ATOM 153 HA THR C 2 5.311 -3.136 1.827 1.00 0.00 H +ATOM 154 CB THR C 2 4.109 -4.792 1.309 1.00 0.00 C +ATOM 155 HB THR C 2 3.997 -5.078 2.314 1.00 0.00 H +ATOM 156 CG2 THR C 2 2.825 -5.297 0.587 1.00 0.00 C +ATOM 157 HG21 THR C 2 2.576 -6.306 0.918 1.00 0.00 H +ATOM 158 HG22 THR C 2 1.981 -4.663 0.940 1.00 0.00 H +ATOM 159 HG23 THR C 2 3.008 -5.326 -0.474 1.00 0.00 H +ATOM 160 OG1 THR C 2 5.161 -5.508 0.779 1.00 0.00 O +ATOM 161 HG1 THR C 2 5.224 -5.201 -0.148 1.00 0.00 H +ATOM 162 C THR C 2 4.445 -2.671 -0.042 1.00 0.00 C +ATOM 163 O THR C 2 4.032 -3.218 -1.012 1.00 0.00 O +ATOM 164 N THR C 3 4.811 -1.377 0.023 1.00 0.00 N +ATOM 165 H THR C 3 5.111 -1.014 0.914 1.00 0.00 H +ATOM 166 CA THR C 3 4.545 -0.363 -0.970 1.00 0.00 C +ATOM 167 HA THR C 3 3.510 -0.430 -1.235 1.00 0.00 H +ATOM 168 CB THR C 3 4.808 1.037 -0.361 1.00 0.00 C +ATOM 169 HB THR C 3 5.876 1.198 -0.300 1.00 0.00 H +ATOM 170 CG2 THR C 3 4.155 2.121 -1.223 1.00 0.00 C +ATOM 171 HG21 THR C 3 4.282 3.002 -0.589 1.00 0.00 H +ATOM 172 HG22 THR C 3 4.636 2.070 -2.195 1.00 0.00 H +ATOM 173 HG23 THR C 3 3.074 1.872 -1.263 1.00 0.00 H +ATOM 174 OG1 THR C 3 4.413 1.101 0.966 1.00 0.00 O +ATOM 175 HG1 THR C 3 4.990 0.557 1.528 1.00 0.00 H +ATOM 176 C THR C 3 5.288 -0.426 -2.316 1.00 0.00 C +ATOM 177 O THR C 3 6.534 -0.377 -2.303 1.00 0.00 O +ATOM 178 N THR C 4 4.501 -0.531 -3.357 1.00 0.00 N +ATOM 179 H THR C 4 3.521 -0.504 -3.255 1.00 0.00 H +ATOM 180 CA THR C 4 4.932 -0.787 -4.720 1.00 0.00 C +ATOM 181 HA THR C 4 5.945 -0.434 -4.792 1.00 0.00 H +ATOM 182 CB THR C 4 5.087 -2.306 -4.903 1.00 0.00 C +ATOM 183 HB THR C 4 5.746 -2.732 -4.118 1.00 0.00 H +ATOM 184 CG2 THR C 4 3.740 -3.057 -4.798 1.00 0.00 C +ATOM 185 HG21 THR C 4 3.909 -4.149 -4.975 1.00 0.00 H +ATOM 186 HG22 THR C 4 3.274 -2.788 -3.835 1.00 0.00 H +ATOM 187 HG23 THR C 4 3.093 -2.710 -5.543 1.00 0.00 H +ATOM 188 OG1 THR C 4 5.678 -2.747 -6.052 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.532 -2.349 -6.032 1.00 0.00 H +ATOM 190 C THR C 4 4.168 0.052 -5.780 1.00 0.00 C +ATOM 191 O THR C 4 3.514 -0.409 -6.700 1.00 0.00 O +ATOM 192 N THR C 5 4.282 1.367 -5.568 1.00 0.00 N +ATOM 193 H THR C 5 5.051 1.594 -4.916 1.00 0.00 H +ATOM 194 CA THR C 5 3.598 2.560 -6.262 1.00 0.00 C +ATOM 195 HA THR C 5 2.583 2.364 -6.656 1.00 0.00 H +ATOM 196 CB THR C 5 3.483 3.571 -5.084 1.00 0.00 C +ATOM 197 HB THR C 5 4.454 3.858 -4.698 1.00 0.00 H +ATOM 198 CG2 THR C 5 2.858 4.816 -5.660 1.00 0.00 C +ATOM 199 HG21 THR C 5 1.910 4.491 -6.078 1.00 0.00 H +ATOM 200 HG22 THR C 5 2.618 5.563 -4.931 1.00 0.00 H +ATOM 201 HG23 THR C 5 3.394 5.273 -6.566 1.00 0.00 H +ATOM 202 OG1 THR C 5 2.613 2.941 -4.066 1.00 0.00 O +ATOM 203 HG1 THR C 5 3.019 2.091 -3.870 1.00 0.00 H +ATOM 204 C THR C 5 4.522 3.121 -7.422 1.00 0.00 C +ATOM 205 O THR C 5 5.718 3.410 -7.263 1.00 0.00 O +ATOM 206 OXT THR C 5 3.848 3.397 -8.426 1.00 0.00 O TER 207 THR C 5 ENDMDL MODEL 4 -ATOM 1 N PRO A 1 2.081 1.081 2.329 1.00 0.00 N -ATOM 2 H2 PRO A 1 1.776 0.139 2.267 1.00 0.00 H -ATOM 3 H3 PRO A 1 2.326 1.282 3.299 1.00 0.00 H -ATOM 4 CD PRO A 1 3.169 1.401 1.487 1.00 0.00 C -ATOM 5 HD2 PRO A 1 3.832 0.587 1.328 1.00 0.00 H -ATOM 6 HD3 PRO A 1 3.699 2.287 1.891 1.00 0.00 H -ATOM 7 CG PRO A 1 2.645 1.812 0.136 1.00 0.00 C -ATOM 8 HG2 PRO A 1 2.874 1.047 -0.538 1.00 0.00 H -ATOM 9 HG3 PRO A 1 3.111 2.684 -0.332 1.00 0.00 H -ATOM 10 CB PRO A 1 1.137 1.893 0.300 1.00 0.00 C -ATOM 11 HB2 PRO A 1 0.692 0.970 -0.106 1.00 0.00 H -ATOM 12 HB3 PRO A 1 0.735 2.754 -0.184 1.00 0.00 H -ATOM 13 CA PRO A 1 1.024 1.963 1.769 1.00 0.00 C -ATOM 14 HA PRO A 1 1.194 2.976 2.123 1.00 0.00 H -ATOM 15 C PRO A 1 -0.394 1.558 2.096 1.00 0.00 C -ATOM 16 O PRO A 1 -0.705 0.377 2.189 1.00 0.00 O -ATOM 17 N PRO A 2 -1.361 2.501 2.228 1.00 0.00 N -ATOM 18 CD PRO A 2 -1.033 3.911 2.375 1.00 0.00 C -ATOM 19 HD2 PRO A 2 -0.946 4.270 1.418 1.00 0.00 H -ATOM 20 HD3 PRO A 2 -0.105 4.200 2.767 1.00 0.00 H -ATOM 21 CG PRO A 2 -2.241 4.503 3.113 1.00 0.00 C -ATOM 22 HG2 PRO A 2 -2.144 5.578 3.196 1.00 0.00 H -ATOM 23 HG3 PRO A 2 -2.326 4.091 4.118 1.00 0.00 H -ATOM 24 CB PRO A 2 -3.354 3.825 2.287 1.00 0.00 C -ATOM 25 HB2 PRO A 2 -3.544 4.492 1.422 1.00 0.00 H -ATOM 26 HB3 PRO A 2 -4.300 3.780 2.847 1.00 0.00 H -ATOM 27 CA PRO A 2 -2.804 2.449 1.914 1.00 0.00 C -ATOM 28 HA PRO A 2 -3.329 1.629 2.373 1.00 0.00 H -ATOM 29 C PRO A 2 -3.077 2.171 0.434 1.00 0.00 C -ATOM 30 O PRO A 2 -2.133 1.679 -0.206 1.00 0.00 O -ATOM 31 N PRO A 3 -4.272 2.487 -0.109 1.00 0.00 N -ATOM 32 CD PRO A 3 -5.586 2.551 0.502 1.00 0.00 C -ATOM 33 HD2 PRO A 3 -5.664 2.785 1.537 1.00 0.00 H -ATOM 34 HD3 PRO A 3 -5.849 1.531 0.440 1.00 0.00 H -ATOM 35 CG PRO A 3 -6.396 3.424 -0.449 1.00 0.00 C -ATOM 36 HG2 PRO A 3 -6.145 4.488 -0.226 1.00 0.00 H -ATOM 37 HG3 PRO A 3 -7.536 3.273 -0.289 1.00 0.00 H -ATOM 38 CB PRO A 3 -5.908 3.240 -1.908 1.00 0.00 C -ATOM 39 HB2 PRO A 3 -5.909 4.106 -2.477 1.00 0.00 H -ATOM 40 HB3 PRO A 3 -6.471 2.417 -2.395 1.00 0.00 H -ATOM 41 CA PRO A 3 -4.392 2.808 -1.550 1.00 0.00 C -ATOM 42 HA PRO A 3 -4.038 2.015 -2.147 1.00 0.00 H -ATOM 43 C PRO A 3 -3.338 3.973 -1.857 1.00 0.00 C -ATOM 44 O PRO A 3 -3.490 5.082 -1.295 1.00 0.00 O -ATOM 45 N PRO A 4 -2.221 3.653 -2.604 1.00 0.00 N -ATOM 46 CD PRO A 4 -2.149 2.522 -3.542 1.00 0.00 C -ATOM 47 HD2 PRO A 4 -3.031 2.482 -4.246 1.00 0.00 H -ATOM 48 HD3 PRO A 4 -2.002 1.547 -2.982 1.00 0.00 H -ATOM 49 CG PRO A 4 -0.908 2.740 -4.400 1.00 0.00 C -ATOM 50 HG2 PRO A 4 -1.135 3.234 -5.341 1.00 0.00 H -ATOM 51 HG3 PRO A 4 -0.571 1.780 -4.558 1.00 0.00 H -ATOM 52 CB PRO A 4 0.005 3.469 -3.433 1.00 0.00 C -ATOM 53 HB2 PRO A 4 0.730 4.072 -3.918 1.00 0.00 H -ATOM 54 HB3 PRO A 4 0.639 2.868 -2.726 1.00 0.00 H -ATOM 55 CA PRO A 4 -0.926 4.306 -2.543 1.00 0.00 C -ATOM 56 HA PRO A 4 -0.558 4.175 -1.474 1.00 0.00 H -ATOM 57 C PRO A 4 -0.830 5.868 -2.873 1.00 0.00 C -ATOM 58 O PRO A 4 -1.599 6.340 -3.698 1.00 0.00 O -ATOM 59 N PRO A 5 0.249 6.595 -2.448 1.00 0.00 N -ATOM 60 CD PRO A 5 0.419 7.977 -2.840 1.00 0.00 C -ATOM 61 HD2 PRO A 5 -0.543 8.465 -2.880 1.00 0.00 H -ATOM 62 HD3 PRO A 5 0.909 8.003 -3.829 1.00 0.00 H -ATOM 63 CG PRO A 5 1.332 8.647 -1.839 1.00 0.00 C -ATOM 64 HG2 PRO A 5 0.814 8.950 -0.928 1.00 0.00 H -ATOM 65 HG3 PRO A 5 1.928 9.446 -2.291 1.00 0.00 H -ATOM 66 CB PRO A 5 2.267 7.455 -1.490 1.00 0.00 C -ATOM 67 HB2 PRO A 5 2.563 7.670 -0.509 1.00 0.00 H -ATOM 68 HB3 PRO A 5 3.079 7.465 -2.275 1.00 0.00 H -ATOM 69 CA PRO A 5 1.340 6.216 -1.578 1.00 0.00 C -ATOM 70 HA PRO A 5 1.843 5.287 -2.009 1.00 0.00 H -ATOM 71 C PRO A 5 0.886 5.790 -0.171 1.00 0.00 C -ATOM 72 O PRO A 5 -0.142 6.332 0.222 1.00 0.00 O -ATOM 73 OXT PRO A 5 1.675 5.130 0.520 1.00 0.00 O +ATOM 1 N PRO A 1 -4.861 -1.261 -1.966 1.00 0.00 N +ATOM 2 H2 PRO A 1 -5.070 -1.406 -0.985 1.00 0.00 H +ATOM 3 H3 PRO A 1 -4.018 -1.775 -2.185 1.00 0.00 H +ATOM 4 CD PRO A 1 -5.955 -1.781 -2.827 1.00 0.00 C +ATOM 5 HD2 PRO A 1 -6.942 -1.475 -2.433 1.00 0.00 H +ATOM 6 HD3 PRO A 1 -5.824 -2.820 -2.901 1.00 0.00 H +ATOM 7 CG PRO A 1 -5.677 -1.068 -4.181 1.00 0.00 C +ATOM 8 HG2 PRO A 1 -6.614 -0.856 -4.641 1.00 0.00 H +ATOM 9 HG3 PRO A 1 -5.078 -1.666 -4.820 1.00 0.00 H +ATOM 10 CB PRO A 1 -4.866 0.158 -3.883 1.00 0.00 C +ATOM 11 HB2 PRO A 1 -5.331 1.033 -4.143 1.00 0.00 H +ATOM 12 HB3 PRO A 1 -3.909 0.142 -4.432 1.00 0.00 H +ATOM 13 CA PRO A 1 -4.686 0.122 -2.378 1.00 0.00 C +ATOM 14 HA PRO A 1 -3.694 0.442 -2.140 1.00 0.00 H +ATOM 15 C PRO A 1 -5.687 1.015 -1.677 1.00 0.00 C +ATOM 16 O PRO A 1 -6.891 0.837 -1.893 1.00 0.00 O +ATOM 17 N PRO A 2 -5.296 1.953 -0.781 1.00 0.00 N +ATOM 18 CD PRO A 2 -5.775 1.849 0.634 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -6.576 1.119 0.593 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -6.150 2.754 1.050 1.00 0.00 H +ATOM 21 CG PRO A 2 -4.557 1.399 1.429 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -4.624 0.467 1.919 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -4.317 2.138 2.158 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.392 1.371 0.376 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -3.269 0.384 -0.034 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -2.411 1.534 0.857 1.00 0.00 H +ATOM 27 CA PRO A 2 -3.917 2.497 -0.607 1.00 0.00 C +ATOM 28 HA PRO A 2 -3.925 3.426 0.013 1.00 0.00 H +ATOM 29 C PRO A 2 -3.183 2.901 -1.874 1.00 0.00 C +ATOM 30 O PRO A 2 -3.620 2.679 -2.989 1.00 0.00 O +ATOM 31 N PRO A 3 -1.997 3.529 -1.787 1.00 0.00 N +ATOM 32 CD PRO A 3 -1.513 4.168 -0.575 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -1.994 3.895 0.345 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -1.618 5.168 -0.729 1.00 0.00 H +ATOM 35 CG PRO A 3 -0.054 3.662 -0.411 1.00 0.00 C +ATOM 36 HG2 PRO A 3 -0.070 2.728 0.155 1.00 0.00 H +ATOM 37 HG3 PRO A 3 0.666 4.346 0.131 1.00 0.00 H +ATOM 38 CB PRO A 3 0.317 3.412 -1.837 1.00 0.00 C +ATOM 39 HB2 PRO A 3 1.000 2.618 -1.963 1.00 0.00 H +ATOM 40 HB3 PRO A 3 0.768 4.322 -2.263 1.00 0.00 H +ATOM 41 CA PRO A 3 -0.933 2.905 -2.605 1.00 0.00 C +ATOM 42 HA PRO A 3 -1.044 3.399 -3.631 1.00 0.00 H +ATOM 43 C PRO A 3 -0.897 1.367 -2.621 1.00 0.00 C +ATOM 44 O PRO A 3 -1.187 0.764 -1.600 1.00 0.00 O +ATOM 45 N PRO A 4 -0.552 0.781 -3.777 1.00 0.00 N +ATOM 46 CD PRO A 4 -0.320 1.442 -5.080 1.00 0.00 C +ATOM 47 HD2 PRO A 4 0.159 2.418 -4.955 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -1.316 1.519 -5.536 1.00 0.00 H +ATOM 49 CG PRO A 4 0.601 0.526 -5.845 1.00 0.00 C +ATOM 50 HG2 PRO A 4 1.579 0.563 -5.322 1.00 0.00 H +ATOM 51 HG3 PRO A 4 0.721 0.762 -6.868 1.00 0.00 H +ATOM 52 CB PRO A 4 0.048 -0.909 -5.525 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.755 -1.790 -5.529 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -0.749 -1.042 -6.219 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.387 -0.626 -4.021 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.313 -1.107 -4.017 1.00 0.00 H +ATOM 57 C PRO A 4 0.470 -1.370 -3.004 1.00 0.00 C +ATOM 58 O PRO A 4 1.431 -0.724 -2.557 1.00 0.00 O +ATOM 59 N PRO A 5 0.169 -2.690 -2.720 1.00 0.00 N +ATOM 60 CD PRO A 5 0.805 -3.362 -1.626 1.00 0.00 C +ATOM 61 HD2 PRO A 5 0.764 -2.872 -0.630 1.00 0.00 H +ATOM 62 HD3 PRO A 5 1.867 -3.589 -1.865 1.00 0.00 H +ATOM 63 CG PRO A 5 -0.003 -4.626 -1.399 1.00 0.00 C +ATOM 64 HG2 PRO A 5 -0.951 -4.443 -0.761 1.00 0.00 H +ATOM 65 HG3 PRO A 5 0.663 -5.378 -1.039 1.00 0.00 H +ATOM 66 CB PRO A 5 -0.432 -4.887 -2.845 1.00 0.00 C +ATOM 67 HB2 PRO A 5 -1.109 -5.683 -2.773 1.00 0.00 H +ATOM 68 HB3 PRO A 5 0.326 -5.122 -3.588 1.00 0.00 H +ATOM 69 CA PRO A 5 -0.906 -3.551 -3.300 1.00 0.00 C +ATOM 70 HA PRO A 5 -0.934 -3.474 -4.373 1.00 0.00 H +ATOM 71 C PRO A 5 -2.293 -3.043 -2.930 1.00 0.00 C +ATOM 72 O PRO A 5 -3.104 -2.941 -3.891 1.00 0.00 O +ATOM 73 OXT PRO A 5 -2.645 -2.794 -1.758 1.00 0.00 O TER 74 PRO A 5 -ATOM 75 N SER B 1 -2.185 -1.958 1.691 1.00 0.00 N -ATOM 76 H SER B 1 -1.530 -1.189 1.882 1.00 0.00 H -ATOM 77 H2 SER B 1 -2.051 -2.673 2.406 1.00 0.00 H -ATOM 78 H3 SER B 1 -3.106 -1.566 1.724 1.00 0.00 H -ATOM 79 CA SER B 1 -2.030 -2.479 0.341 1.00 0.00 C -ATOM 80 HA SER B 1 -2.131 -1.600 -0.314 1.00 0.00 H -ATOM 81 CB SER B 1 -0.671 -3.206 0.229 1.00 0.00 C -ATOM 82 HB2 SER B 1 0.115 -2.449 0.371 1.00 0.00 H -ATOM 83 HB3 SER B 1 -0.755 -3.983 1.056 1.00 0.00 H -ATOM 84 OG SER B 1 -0.532 -3.862 -1.035 1.00 0.00 O -ATOM 85 HG SER B 1 -1.220 -4.542 -1.096 1.00 0.00 H -ATOM 86 C SER B 1 -3.032 -3.533 0.153 1.00 0.00 C -ATOM 87 O SER B 1 -3.402 -4.321 1.004 1.00 0.00 O -ATOM 88 N SER B 2 -3.813 -3.547 -0.903 1.00 0.00 N -ATOM 89 H SER B 2 -4.379 -4.407 -1.019 1.00 0.00 H -ATOM 90 CA SER B 2 -4.396 -2.360 -1.620 1.00 0.00 C -ATOM 91 HA SER B 2 -5.098 -2.804 -2.307 1.00 0.00 H -ATOM 92 CB SER B 2 -5.124 -1.382 -0.678 1.00 0.00 C -ATOM 93 HB2 SER B 2 -5.517 -0.447 -1.136 1.00 0.00 H -ATOM 94 HB3 SER B 2 -5.919 -1.925 -0.124 1.00 0.00 H -ATOM 95 OG SER B 2 -4.320 -0.786 0.341 1.00 0.00 O -ATOM 96 HG SER B 2 -4.814 -0.703 1.155 1.00 0.00 H -ATOM 97 C SER B 2 -3.388 -1.549 -2.452 1.00 0.00 C -ATOM 98 O SER B 2 -3.606 -0.410 -2.877 1.00 0.00 O -ATOM 99 N SER B 3 -2.118 -2.045 -2.653 1.00 0.00 N -ATOM 100 H SER B 3 -1.773 -2.868 -2.221 1.00 0.00 H -ATOM 101 CA SER B 3 -1.092 -1.238 -3.397 1.00 0.00 C -ATOM 102 HA SER B 3 -1.548 -0.576 -4.099 1.00 0.00 H -ATOM 103 CB SER B 3 -0.192 -0.404 -2.392 1.00 0.00 C -ATOM 104 HB2 SER B 3 0.324 0.386 -2.941 1.00 0.00 H -ATOM 105 HB3 SER B 3 -0.932 -0.046 -1.648 1.00 0.00 H -ATOM 106 OG SER B 3 0.834 -1.104 -1.593 1.00 0.00 O -ATOM 107 HG SER B 3 0.253 -1.581 -0.898 1.00 0.00 H -ATOM 108 C SER B 3 -0.173 -2.174 -4.367 1.00 0.00 C -ATOM 109 O SER B 3 0.989 -1.888 -4.749 1.00 0.00 O -ATOM 110 N SER B 4 -0.911 -3.225 -4.832 1.00 0.00 N -ATOM 111 H SER B 4 -1.695 -3.458 -4.313 1.00 0.00 H -ATOM 112 CA SER B 4 -0.625 -4.258 -5.816 1.00 0.00 C -ATOM 113 HA SER B 4 0.092 -3.856 -6.447 1.00 0.00 H -ATOM 114 CB SER B 4 0.119 -5.485 -5.141 1.00 0.00 C -ATOM 115 HB2 SER B 4 -0.471 -5.651 -4.290 1.00 0.00 H -ATOM 116 HB3 SER B 4 0.122 -6.271 -5.827 1.00 0.00 H -ATOM 117 OG SER B 4 1.400 -5.216 -4.677 1.00 0.00 O -ATOM 118 HG SER B 4 1.708 -5.274 -4.193 1.00 0.00 H -ATOM 119 C SER B 4 -1.910 -4.696 -6.571 1.00 0.00 C -ATOM 120 O SER B 4 -2.082 -5.904 -6.861 1.00 0.00 O -ATOM 121 N SER B 5 -2.763 -3.649 -6.722 1.00 0.00 N -ATOM 122 H SER B 5 -2.376 -2.782 -6.368 1.00 0.00 H -ATOM 123 CA SER B 5 -4.306 -3.839 -6.745 1.00 0.00 C -ATOM 124 HA SER B 5 -4.557 -4.885 -6.877 1.00 0.00 H -ATOM 125 CB SER B 5 -4.805 -3.491 -5.335 1.00 0.00 C -ATOM 126 HB2 SER B 5 -4.722 -2.426 -5.194 1.00 0.00 H -ATOM 127 HB3 SER B 5 -5.796 -3.932 -5.168 1.00 0.00 H -ATOM 128 OG SER B 5 -3.912 -4.036 -4.339 1.00 0.00 O -ATOM 129 HG SER B 5 -3.821 -4.828 -4.425 1.00 0.00 H -ATOM 130 C SER B 5 -4.972 -2.979 -7.745 1.00 0.00 C -ATOM 131 O SER B 5 -4.320 -2.163 -8.413 1.00 0.00 O -ATOM 132 OXT SER B 5 -6.157 -3.200 -7.908 1.00 0.00 O +ATOM 75 N SER B 1 -1.872 -2.031 0.888 1.00 0.00 N +ATOM 76 H SER B 1 -1.838 -2.437 -0.053 1.00 0.00 H +ATOM 77 H2 SER B 1 -0.882 -1.952 1.272 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.252 -1.100 0.815 1.00 0.00 H +ATOM 79 CA SER B 1 -2.796 -2.831 1.739 1.00 0.00 C +ATOM 80 HA SER B 1 -2.989 -2.288 2.661 1.00 0.00 H +ATOM 81 CB SER B 1 -4.185 -3.093 1.124 1.00 0.00 C +ATOM 82 HB2 SER B 1 -3.981 -3.545 0.205 1.00 0.00 H +ATOM 83 HB3 SER B 1 -4.821 -3.813 1.643 1.00 0.00 H +ATOM 84 OG SER B 1 -4.966 -1.882 0.926 1.00 0.00 O +ATOM 85 HG SER B 1 -4.968 -1.681 0.000 1.00 0.00 H +ATOM 86 C SER B 1 -2.165 -4.146 2.089 1.00 0.00 C +ATOM 87 O SER B 1 -2.329 -5.097 1.383 1.00 0.00 O +ATOM 88 N SER B 2 -1.542 -4.400 3.210 1.00 0.00 N +ATOM 89 H SER B 2 -1.304 -5.397 3.207 1.00 0.00 H +ATOM 90 CA SER B 2 -0.955 -3.717 4.422 1.00 0.00 C +ATOM 91 HA SER B 2 -1.499 -3.983 5.349 1.00 0.00 H +ATOM 92 CB SER B 2 0.528 -4.143 4.483 1.00 0.00 C +ATOM 93 HB2 SER B 2 1.142 -3.917 3.532 1.00 0.00 H +ATOM 94 HB3 SER B 2 1.132 -3.742 5.244 1.00 0.00 H +ATOM 95 OG SER B 2 0.507 -5.578 4.580 1.00 0.00 O +ATOM 96 HG SER B 2 0.242 -5.741 5.479 1.00 0.00 H +ATOM 97 C SER B 2 -1.073 -2.172 4.580 1.00 0.00 C +ATOM 98 O SER B 2 -1.522 -1.411 3.733 1.00 0.00 O +ATOM 99 N SER B 3 -0.674 -1.605 5.735 1.00 0.00 N +ATOM 100 H SER B 3 -0.300 -2.243 6.456 1.00 0.00 H +ATOM 101 CA SER B 3 -1.211 -0.287 6.223 1.00 0.00 C +ATOM 102 HA SER B 3 -2.271 -0.333 6.098 1.00 0.00 H +ATOM 103 CB SER B 3 -0.889 0.023 7.641 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.119 0.374 7.759 1.00 0.00 H +ATOM 105 HB3 SER B 3 -1.612 0.777 8.006 1.00 0.00 H +ATOM 106 OG SER B 3 -1.269 -1.123 8.330 1.00 0.00 O +ATOM 107 HG SER B 3 -2.241 -1.106 8.528 1.00 0.00 H +ATOM 108 C SER B 3 -0.565 0.888 5.413 1.00 0.00 C +ATOM 109 O SER B 3 0.652 1.008 5.398 1.00 0.00 O +ATOM 110 N SER B 4 -1.383 1.709 4.778 1.00 0.00 N +ATOM 111 H SER B 4 -2.330 1.437 4.699 1.00 0.00 H +ATOM 112 CA SER B 4 -1.142 3.070 4.148 1.00 0.00 C +ATOM 113 HA SER B 4 -0.500 3.638 4.797 1.00 0.00 H +ATOM 114 CB SER B 4 -0.428 2.871 2.838 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.815 2.044 2.285 1.00 0.00 H +ATOM 116 HB3 SER B 4 -0.531 3.836 2.268 1.00 0.00 H +ATOM 117 OG SER B 4 0.961 2.829 3.220 1.00 0.00 O +ATOM 118 HG SER B 4 1.067 1.918 3.588 1.00 0.00 H +ATOM 119 C SER B 4 -2.441 3.759 3.906 1.00 0.00 C +ATOM 120 O SER B 4 -2.781 4.133 2.747 1.00 0.00 O +ATOM 121 N SER B 5 -3.269 3.689 4.949 1.00 0.00 N +ATOM 122 H SER B 5 -2.946 3.368 5.827 1.00 0.00 H +ATOM 123 CA SER B 5 -4.703 3.493 4.692 1.00 0.00 C +ATOM 124 HA SER B 5 -4.982 3.736 3.668 1.00 0.00 H +ATOM 125 CB SER B 5 -4.987 2.011 5.050 1.00 0.00 C +ATOM 126 HB2 SER B 5 -5.074 1.891 6.144 1.00 0.00 H +ATOM 127 HB3 SER B 5 -6.002 1.720 4.711 1.00 0.00 H +ATOM 128 OG SER B 5 -4.111 1.074 4.421 1.00 0.00 O +ATOM 129 HG SER B 5 -4.064 0.308 4.968 1.00 0.00 H +ATOM 130 C SER B 5 -5.504 4.434 5.557 1.00 0.00 C +ATOM 131 O SER B 5 -5.140 4.370 6.764 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.477 5.114 5.128 1.00 0.00 O TER 133 SER B 5 -ATOM 134 N THR C 1 1.747 -3.547 -2.510 1.00 0.00 N -ATOM 135 H THR C 1 1.033 -4.155 -2.094 1.00 0.00 H -ATOM 136 H2 THR C 1 1.744 -3.560 -3.523 1.00 0.00 H -ATOM 137 H3 THR C 1 1.717 -2.567 -2.349 1.00 0.00 H -ATOM 138 CA THR C 1 3.059 -4.083 -2.306 1.00 0.00 C -ATOM 139 HA THR C 1 3.200 -5.001 -2.958 1.00 0.00 H -ATOM 140 CB THR C 1 4.105 -3.042 -2.531 1.00 0.00 C -ATOM 141 HB THR C 1 4.343 -3.000 -3.616 1.00 0.00 H -ATOM 142 CG2 THR C 1 3.815 -1.585 -2.173 1.00 0.00 C -ATOM 143 HG21 THR C 1 2.961 -1.166 -2.686 1.00 0.00 H -ATOM 144 HG22 THR C 1 3.766 -1.379 -1.091 1.00 0.00 H -ATOM 145 HG23 THR C 1 4.628 -0.928 -2.520 1.00 0.00 H -ATOM 146 OG1 THR C 1 5.370 -3.410 -1.896 1.00 0.00 O -ATOM 147 HG1 THR C 1 5.624 -2.805 -1.220 1.00 0.00 H -ATOM 148 C THR C 1 2.983 -4.639 -0.881 1.00 0.00 C -ATOM 149 O THR C 1 2.866 -5.894 -0.720 1.00 0.00 O -ATOM 150 N THR C 2 3.010 -3.743 0.125 1.00 0.00 N -ATOM 151 H THR C 2 3.359 -2.803 -0.044 1.00 0.00 H -ATOM 152 CA THR C 2 2.864 -4.100 1.485 1.00 0.00 C -ATOM 153 HA THR C 2 2.131 -4.900 1.646 1.00 0.00 H -ATOM 154 CB THR C 2 4.178 -4.618 1.971 1.00 0.00 C -ATOM 155 HB THR C 2 4.361 -5.572 1.471 1.00 0.00 H -ATOM 156 CG2 THR C 2 5.443 -3.624 1.959 1.00 0.00 C -ATOM 157 HG21 THR C 2 5.524 -3.175 2.916 1.00 0.00 H -ATOM 158 HG22 THR C 2 6.316 -4.270 1.966 1.00 0.00 H -ATOM 159 HG23 THR C 2 5.522 -2.969 1.088 1.00 0.00 H -ATOM 160 OG1 THR C 2 4.107 -5.006 3.294 1.00 0.00 O -ATOM 161 HG1 THR C 2 3.182 -5.281 3.492 1.00 0.00 H -ATOM 162 C THR C 2 2.394 -2.883 2.275 1.00 0.00 C -ATOM 163 O THR C 2 2.601 -1.737 1.880 1.00 0.00 O -ATOM 164 N THR C 3 1.635 -3.215 3.339 1.00 0.00 N -ATOM 165 H THR C 3 1.656 -4.215 3.601 1.00 0.00 H -ATOM 166 CA THR C 3 1.025 -2.312 4.259 1.00 0.00 C -ATOM 167 HA THR C 3 0.646 -1.482 3.745 1.00 0.00 H -ATOM 168 CB THR C 3 -0.306 -2.899 4.837 1.00 0.00 C -ATOM 169 HB THR C 3 -0.076 -3.736 5.569 1.00 0.00 H -ATOM 170 CG2 THR C 3 -1.250 -1.892 5.568 1.00 0.00 C -ATOM 171 HG21 THR C 3 -1.146 -0.937 5.102 1.00 0.00 H -ATOM 172 HG22 THR C 3 -2.243 -2.198 5.572 1.00 0.00 H -ATOM 173 HG23 THR C 3 -0.979 -1.654 6.578 1.00 0.00 H -ATOM 174 OG1 THR C 3 -1.111 -3.317 3.754 1.00 0.00 O -ATOM 175 HG1 THR C 3 -1.046 -4.266 3.689 1.00 0.00 H -ATOM 176 C THR C 3 2.093 -1.806 5.303 1.00 0.00 C -ATOM 177 O THR C 3 1.879 -2.015 6.490 1.00 0.00 O -ATOM 178 N THR C 4 3.197 -1.180 4.810 1.00 0.00 N -ATOM 179 H THR C 4 3.289 -1.189 3.792 1.00 0.00 H -ATOM 180 CA THR C 4 4.119 -0.367 5.643 1.00 0.00 C -ATOM 181 HA THR C 4 3.773 -0.608 6.662 1.00 0.00 H -ATOM 182 CB THR C 4 5.575 -0.609 5.325 1.00 0.00 C -ATOM 183 HB THR C 4 5.789 -1.603 5.318 1.00 0.00 H -ATOM 184 CG2 THR C 4 6.038 -0.235 3.852 1.00 0.00 C -ATOM 185 HG21 THR C 4 7.107 -0.547 3.789 1.00 0.00 H -ATOM 186 HG22 THR C 4 5.420 -0.763 3.068 1.00 0.00 H -ATOM 187 HG23 THR C 4 6.010 0.799 3.813 1.00 0.00 H -ATOM 188 OG1 THR C 4 6.577 0.017 6.144 1.00 0.00 O -ATOM 189 HG1 THR C 4 6.939 0.551 6.245 1.00 0.00 H -ATOM 190 C THR C 4 3.653 1.086 5.472 1.00 0.00 C -ATOM 191 O THR C 4 3.792 1.582 4.347 1.00 0.00 O -ATOM 192 N THR C 5 3.077 1.642 6.541 1.00 0.00 N -ATOM 193 H THR C 5 3.118 1.146 7.389 1.00 0.00 H -ATOM 194 CA THR C 5 1.930 2.624 6.450 1.00 0.00 C -ATOM 195 HA THR C 5 2.069 3.383 5.653 1.00 0.00 H -ATOM 196 CB THR C 5 0.617 1.852 6.107 1.00 0.00 C -ATOM 197 HB THR C 5 0.357 1.130 6.848 1.00 0.00 H -ATOM 198 CG2 THR C 5 -0.526 2.897 5.895 1.00 0.00 C -ATOM 199 HG21 THR C 5 -0.864 3.189 6.904 1.00 0.00 H -ATOM 200 HG22 THR C 5 -0.174 3.763 5.333 1.00 0.00 H -ATOM 201 HG23 THR C 5 -1.380 2.391 5.353 1.00 0.00 H -ATOM 202 OG1 THR C 5 0.719 1.239 4.796 1.00 0.00 O -ATOM 203 HG1 THR C 5 0.535 1.983 4.145 1.00 0.00 H -ATOM 204 C THR C 5 1.818 3.226 7.837 1.00 0.00 C -ATOM 205 O THR C 5 1.937 2.482 8.813 1.00 0.00 O -ATOM 206 OXT THR C 5 1.532 4.381 7.899 1.00 0.00 O +ATOM 134 N THR C 1 2.664 0.776 3.462 1.00 0.00 N +ATOM 135 H THR C 1 3.297 0.717 4.218 1.00 0.00 H +ATOM 136 H2 THR C 1 1.911 1.407 3.675 1.00 0.00 H +ATOM 137 H3 THR C 1 3.082 1.132 2.616 1.00 0.00 H +ATOM 138 CA THR C 1 2.281 -0.579 3.149 1.00 0.00 C +ATOM 139 HA THR C 1 1.905 -1.090 4.058 1.00 0.00 H +ATOM 140 CB THR C 1 1.092 -0.609 2.145 1.00 0.00 C +ATOM 141 HB THR C 1 0.288 -0.101 2.596 1.00 0.00 H +ATOM 142 CG2 THR C 1 1.304 -0.058 0.737 1.00 0.00 C +ATOM 143 HG21 THR C 1 2.067 -0.730 0.284 1.00 0.00 H +ATOM 144 HG22 THR C 1 0.366 -0.133 0.226 1.00 0.00 H +ATOM 145 HG23 THR C 1 1.531 1.046 0.821 1.00 0.00 H +ATOM 146 OG1 THR C 1 0.665 -1.953 2.019 1.00 0.00 O +ATOM 147 HG1 THR C 1 0.322 -2.309 2.832 1.00 0.00 H +ATOM 148 C THR C 1 3.483 -1.398 2.656 1.00 0.00 C +ATOM 149 O THR C 1 4.592 -1.014 2.915 1.00 0.00 O +ATOM 150 N THR C 2 3.297 -2.588 2.070 1.00 0.00 N +ATOM 151 H THR C 2 2.369 -2.886 1.829 1.00 0.00 H +ATOM 152 CA THR C 2 4.331 -3.321 1.379 1.00 0.00 C +ATOM 153 HA THR C 2 5.286 -3.118 1.826 1.00 0.00 H +ATOM 154 CB THR C 2 4.042 -4.871 1.414 1.00 0.00 C +ATOM 155 HB THR C 2 3.787 -5.063 2.462 1.00 0.00 H +ATOM 156 CG2 THR C 2 2.846 -5.394 0.607 1.00 0.00 C +ATOM 157 HG21 THR C 2 2.656 -6.469 0.561 1.00 0.00 H +ATOM 158 HG22 THR C 2 1.920 -4.918 1.010 1.00 0.00 H +ATOM 159 HG23 THR C 2 2.930 -5.051 -0.388 1.00 0.00 H +ATOM 160 OG1 THR C 2 5.140 -5.607 0.983 1.00 0.00 O +ATOM 161 HG1 THR C 2 5.125 -5.651 -0.011 1.00 0.00 H +ATOM 162 C THR C 2 4.450 -2.655 -0.023 1.00 0.00 C +ATOM 163 O THR C 2 4.252 -3.225 -1.089 1.00 0.00 O +ATOM 164 N THR C 3 4.811 -1.366 0.077 1.00 0.00 N +ATOM 165 H THR C 3 4.798 -0.994 1.024 1.00 0.00 H +ATOM 166 CA THR C 3 4.616 -0.303 -0.914 1.00 0.00 C +ATOM 167 HA THR C 3 3.578 -0.381 -1.194 1.00 0.00 H +ATOM 168 CB THR C 3 4.761 1.102 -0.276 1.00 0.00 C +ATOM 169 HB THR C 3 5.848 1.352 -0.225 1.00 0.00 H +ATOM 170 CG2 THR C 3 4.081 2.204 -1.069 1.00 0.00 C +ATOM 171 HG21 THR C 3 4.214 3.239 -0.689 1.00 0.00 H +ATOM 172 HG22 THR C 3 4.512 2.237 -2.095 1.00 0.00 H +ATOM 173 HG23 THR C 3 2.982 2.055 -1.269 1.00 0.00 H +ATOM 174 OG1 THR C 3 4.241 1.196 1.038 1.00 0.00 O +ATOM 175 HG1 THR C 3 4.677 0.652 1.681 1.00 0.00 H +ATOM 176 C THR C 3 5.364 -0.438 -2.176 1.00 0.00 C +ATOM 177 O THR C 3 6.594 -0.324 -2.125 1.00 0.00 O +ATOM 178 N THR C 4 4.596 -0.629 -3.260 1.00 0.00 N +ATOM 179 H THR C 4 3.669 -0.730 -3.066 1.00 0.00 H +ATOM 180 CA THR C 4 5.035 -0.893 -4.603 1.00 0.00 C +ATOM 181 HA THR C 4 6.134 -0.652 -4.609 1.00 0.00 H +ATOM 182 CB THR C 4 5.050 -2.431 -4.798 1.00 0.00 C +ATOM 183 HB THR C 4 5.618 -2.735 -3.974 1.00 0.00 H +ATOM 184 CG2 THR C 4 3.672 -3.173 -4.720 1.00 0.00 C +ATOM 185 HG21 THR C 4 3.871 -4.256 -4.765 1.00 0.00 H +ATOM 186 HG22 THR C 4 3.205 -2.900 -3.777 1.00 0.00 H +ATOM 187 HG23 THR C 4 3.077 -2.907 -5.545 1.00 0.00 H +ATOM 188 OG1 THR C 4 5.719 -2.868 -6.014 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.679 -2.654 -5.978 1.00 0.00 H +ATOM 190 C THR C 4 4.235 -0.002 -5.632 1.00 0.00 C +ATOM 191 O THR C 4 3.487 -0.431 -6.496 1.00 0.00 O +ATOM 192 N THR C 5 4.490 1.292 -5.448 1.00 0.00 N +ATOM 193 H THR C 5 5.220 1.518 -4.753 1.00 0.00 H +ATOM 194 CA THR C 5 3.800 2.382 -6.162 1.00 0.00 C +ATOM 195 HA THR C 5 2.868 2.040 -6.565 1.00 0.00 H +ATOM 196 CB THR C 5 3.383 3.411 -5.029 1.00 0.00 C +ATOM 197 HB THR C 5 4.324 3.739 -4.515 1.00 0.00 H +ATOM 198 CG2 THR C 5 2.807 4.760 -5.556 1.00 0.00 C +ATOM 199 HG21 THR C 5 2.144 4.539 -6.408 1.00 0.00 H +ATOM 200 HG22 THR C 5 2.271 5.200 -4.781 1.00 0.00 H +ATOM 201 HG23 THR C 5 3.705 5.278 -5.972 1.00 0.00 H +ATOM 202 OG1 THR C 5 2.481 2.833 -4.049 1.00 0.00 O +ATOM 203 HG1 THR C 5 2.976 2.156 -3.589 1.00 0.00 H +ATOM 204 C THR C 5 4.562 3.079 -7.311 1.00 0.00 C +ATOM 205 O THR C 5 5.753 3.476 -7.090 1.00 0.00 O +ATOM 206 OXT THR C 5 3.914 3.360 -8.283 1.00 0.00 O TER 207 THR C 5 ENDMDL MODEL 5 -ATOM 1 N PRO A 1 1.852 1.150 2.419 1.00 0.00 N -ATOM 2 H2 PRO A 1 1.562 0.182 2.257 1.00 0.00 H -ATOM 3 H3 PRO A 1 2.024 1.347 3.398 1.00 0.00 H -ATOM 4 CD PRO A 1 3.100 1.523 1.711 1.00 0.00 C -ATOM 5 HD2 PRO A 1 3.662 0.603 1.449 1.00 0.00 H -ATOM 6 HD3 PRO A 1 3.708 2.205 2.360 1.00 0.00 H -ATOM 7 CG PRO A 1 2.781 2.259 0.439 1.00 0.00 C -ATOM 8 HG2 PRO A 1 3.366 1.907 -0.456 1.00 0.00 H -ATOM 9 HG3 PRO A 1 2.953 3.290 0.528 1.00 0.00 H -ATOM 10 CB PRO A 1 1.246 2.058 0.335 1.00 0.00 C -ATOM 11 HB2 PRO A 1 0.984 1.108 -0.109 1.00 0.00 H -ATOM 12 HB3 PRO A 1 0.729 2.910 -0.188 1.00 0.00 H -ATOM 13 CA PRO A 1 0.855 2.083 1.857 1.00 0.00 C -ATOM 14 HA PRO A 1 1.105 3.040 2.257 1.00 0.00 H -ATOM 15 C PRO A 1 -0.580 1.619 2.096 1.00 0.00 C -ATOM 16 O PRO A 1 -0.925 0.460 2.061 1.00 0.00 O -ATOM 17 N PRO A 2 -1.490 2.603 2.074 1.00 0.00 N -ATOM 18 CD PRO A 2 -1.319 4.033 2.126 1.00 0.00 C -ATOM 19 HD2 PRO A 2 -1.152 4.423 1.132 1.00 0.00 H -ATOM 20 HD3 PRO A 2 -0.503 4.299 2.722 1.00 0.00 H -ATOM 21 CG PRO A 2 -2.619 4.490 2.813 1.00 0.00 C -ATOM 22 HG2 PRO A 2 -2.889 5.485 2.550 1.00 0.00 H -ATOM 23 HG3 PRO A 2 -2.399 4.328 3.872 1.00 0.00 H -ATOM 24 CB PRO A 2 -3.643 3.444 2.418 1.00 0.00 C -ATOM 25 HB2 PRO A 2 -4.305 3.922 1.705 1.00 0.00 H -ATOM 26 HB3 PRO A 2 -4.049 3.006 3.233 1.00 0.00 H -ATOM 27 CA PRO A 2 -2.915 2.304 1.745 1.00 0.00 C -ATOM 28 HA PRO A 2 -3.130 1.381 2.297 1.00 0.00 H -ATOM 29 C PRO A 2 -3.154 2.128 0.247 1.00 0.00 C -ATOM 30 O PRO A 2 -2.171 1.930 -0.426 1.00 0.00 O -ATOM 31 N PRO A 3 -4.385 2.190 -0.331 1.00 0.00 N -ATOM 32 CD PRO A 3 -5.662 1.990 0.323 1.00 0.00 C -ATOM 33 HD2 PRO A 3 -5.654 2.056 1.404 1.00 0.00 H -ATOM 34 HD3 PRO A 3 -6.088 1.038 -0.008 1.00 0.00 H -ATOM 35 CG PRO A 3 -6.548 2.980 -0.322 1.00 0.00 C -ATOM 36 HG2 PRO A 3 -6.267 3.967 0.057 1.00 0.00 H -ATOM 37 HG3 PRO A 3 -7.580 2.696 -0.318 1.00 0.00 H -ATOM 38 CB PRO A 3 -6.126 2.894 -1.770 1.00 0.00 C -ATOM 39 HB2 PRO A 3 -6.358 3.860 -2.330 1.00 0.00 H -ATOM 40 HB3 PRO A 3 -6.649 2.092 -2.317 1.00 0.00 H -ATOM 41 CA PRO A 3 -4.586 2.646 -1.667 1.00 0.00 C -ATOM 42 HA PRO A 3 -4.407 1.858 -2.409 1.00 0.00 H -ATOM 43 C PRO A 3 -3.689 3.864 -1.977 1.00 0.00 C -ATOM 44 O PRO A 3 -3.776 4.948 -1.440 1.00 0.00 O -ATOM 45 N PRO A 4 -2.662 3.727 -2.844 1.00 0.00 N -ATOM 46 CD PRO A 4 -2.431 2.543 -3.710 1.00 0.00 C -ATOM 47 HD2 PRO A 4 -3.135 2.478 -4.525 1.00 0.00 H -ATOM 48 HD3 PRO A 4 -2.463 1.676 -3.041 1.00 0.00 H -ATOM 49 CG PRO A 4 -0.974 2.668 -4.328 1.00 0.00 C -ATOM 50 HG2 PRO A 4 -0.878 3.187 -5.261 1.00 0.00 H -ATOM 51 HG3 PRO A 4 -0.552 1.719 -4.517 1.00 0.00 H -ATOM 52 CB PRO A 4 -0.253 3.375 -3.174 1.00 0.00 C -ATOM 53 HB2 PRO A 4 0.650 3.891 -3.510 1.00 0.00 H -ATOM 54 HB3 PRO A 4 -0.050 2.658 -2.423 1.00 0.00 H -ATOM 55 CA PRO A 4 -1.307 4.292 -2.489 1.00 0.00 C -ATOM 56 HA PRO A 4 -1.179 4.253 -1.420 1.00 0.00 H -ATOM 57 C PRO A 4 -1.172 5.721 -3.011 1.00 0.00 C -ATOM 58 O PRO A 4 -1.831 6.067 -3.979 1.00 0.00 O -ATOM 59 N PRO A 5 -0.261 6.541 -2.463 1.00 0.00 N -ATOM 60 CD PRO A 5 0.078 7.765 -3.167 1.00 0.00 C -ATOM 61 HD2 PRO A 5 -0.894 8.399 -3.231 1.00 0.00 H -ATOM 62 HD3 PRO A 5 0.598 7.425 -3.971 1.00 0.00 H -ATOM 63 CG PRO A 5 1.123 8.448 -2.290 1.00 0.00 C -ATOM 64 HG2 PRO A 5 0.551 8.797 -1.419 1.00 0.00 H -ATOM 65 HG3 PRO A 5 1.777 9.214 -2.786 1.00 0.00 H -ATOM 66 CB PRO A 5 1.894 7.267 -1.757 1.00 0.00 C -ATOM 67 HB2 PRO A 5 2.472 7.492 -0.882 1.00 0.00 H -ATOM 68 HB3 PRO A 5 2.540 6.953 -2.544 1.00 0.00 H -ATOM 69 CA PRO A 5 0.733 6.281 -1.480 1.00 0.00 C -ATOM 70 HA PRO A 5 1.150 5.234 -1.654 1.00 0.00 H -ATOM 71 C PRO A 5 0.315 6.348 0.006 1.00 0.00 C -ATOM 72 O PRO A 5 -0.736 7.005 0.331 1.00 0.00 O -ATOM 73 OXT PRO A 5 1.080 5.664 0.745 1.00 0.00 O +ATOM 1 N PRO A 1 -4.928 -1.356 -2.234 1.00 0.00 N +ATOM 2 H2 PRO A 1 -5.116 -1.565 -1.275 1.00 0.00 H +ATOM 3 H3 PRO A 1 -4.099 -1.915 -2.460 1.00 0.00 H +ATOM 4 CD PRO A 1 -5.910 -1.756 -3.280 1.00 0.00 C +ATOM 5 HD2 PRO A 1 -6.904 -1.420 -2.919 1.00 0.00 H +ATOM 6 HD3 PRO A 1 -5.890 -2.816 -3.414 1.00 0.00 H +ATOM 7 CG PRO A 1 -5.613 -0.955 -4.551 1.00 0.00 C +ATOM 8 HG2 PRO A 1 -6.527 -0.640 -5.090 1.00 0.00 H +ATOM 9 HG3 PRO A 1 -5.012 -1.614 -5.195 1.00 0.00 H +ATOM 10 CB PRO A 1 -4.791 0.268 -4.013 1.00 0.00 C +ATOM 11 HB2 PRO A 1 -5.333 1.182 -4.146 1.00 0.00 H +ATOM 12 HB3 PRO A 1 -3.802 0.269 -4.536 1.00 0.00 H +ATOM 13 CA PRO A 1 -4.608 0.059 -2.502 1.00 0.00 C +ATOM 14 HA PRO A 1 -3.594 0.266 -2.241 1.00 0.00 H +ATOM 15 C PRO A 1 -5.651 0.956 -1.705 1.00 0.00 C +ATOM 16 O PRO A 1 -6.844 0.762 -1.934 1.00 0.00 O +ATOM 17 N PRO A 2 -5.295 1.845 -0.728 1.00 0.00 N +ATOM 18 CD PRO A 2 -5.808 1.381 0.578 1.00 0.00 C +ATOM 19 HD2 PRO A 2 -6.185 0.337 0.486 1.00 0.00 H +ATOM 20 HD3 PRO A 2 -6.556 2.038 0.985 1.00 0.00 H +ATOM 21 CG PRO A 2 -4.533 1.433 1.446 1.00 0.00 C +ATOM 22 HG2 PRO A 2 -4.271 0.453 1.894 1.00 0.00 H +ATOM 23 HG3 PRO A 2 -4.711 2.127 2.227 1.00 0.00 H +ATOM 24 CB PRO A 2 -3.438 1.923 0.568 1.00 0.00 C +ATOM 25 HB2 PRO A 2 -2.999 1.100 0.119 1.00 0.00 H +ATOM 26 HB3 PRO A 2 -2.751 2.510 1.192 1.00 0.00 H +ATOM 27 CA PRO A 2 -4.113 2.741 -0.550 1.00 0.00 C +ATOM 28 HA PRO A 2 -4.504 3.662 -0.058 1.00 0.00 H +ATOM 29 C PRO A 2 -3.227 3.042 -1.793 1.00 0.00 C +ATOM 30 O PRO A 2 -3.722 2.864 -2.874 1.00 0.00 O +ATOM 31 N PRO A 3 -1.939 3.396 -1.641 1.00 0.00 N +ATOM 32 CD PRO A 3 -1.320 4.221 -0.625 1.00 0.00 C +ATOM 33 HD2 PRO A 3 -1.800 4.146 0.354 1.00 0.00 H +ATOM 34 HD3 PRO A 3 -1.455 5.239 -0.948 1.00 0.00 H +ATOM 35 CG PRO A 3 0.195 3.888 -0.744 1.00 0.00 C +ATOM 36 HG2 PRO A 3 0.445 3.227 0.041 1.00 0.00 H +ATOM 37 HG3 PRO A 3 0.786 4.835 -0.782 1.00 0.00 H +ATOM 38 CB PRO A 3 0.452 3.295 -2.130 1.00 0.00 C +ATOM 39 HB2 PRO A 3 1.092 2.405 -2.107 1.00 0.00 H +ATOM 40 HB3 PRO A 3 0.920 4.061 -2.828 1.00 0.00 H +ATOM 41 CA PRO A 3 -0.958 2.852 -2.620 1.00 0.00 C +ATOM 42 HA PRO A 3 -1.182 3.291 -3.648 1.00 0.00 H +ATOM 43 C PRO A 3 -1.007 1.324 -2.814 1.00 0.00 C +ATOM 44 O PRO A 3 -1.612 0.665 -1.932 1.00 0.00 O +ATOM 45 N PRO A 4 -0.441 0.755 -3.912 1.00 0.00 N +ATOM 46 CD PRO A 4 0.259 1.457 -4.956 1.00 0.00 C +ATOM 47 HD2 PRO A 4 0.850 2.172 -4.472 1.00 0.00 H +ATOM 48 HD3 PRO A 4 -0.330 1.889 -5.703 1.00 0.00 H +ATOM 49 CG PRO A 4 1.077 0.400 -5.694 1.00 0.00 C +ATOM 50 HG2 PRO A 4 2.031 0.371 -5.109 1.00 0.00 H +ATOM 51 HG3 PRO A 4 1.203 0.682 -6.754 1.00 0.00 H +ATOM 52 CB PRO A 4 0.258 -0.868 -5.560 1.00 0.00 C +ATOM 53 HB2 PRO A 4 0.890 -1.768 -5.705 1.00 0.00 H +ATOM 54 HB3 PRO A 4 -0.511 -0.991 -6.307 1.00 0.00 H +ATOM 55 CA PRO A 4 -0.334 -0.672 -4.143 1.00 0.00 C +ATOM 56 HA PRO A 4 -1.373 -1.006 -4.103 1.00 0.00 H +ATOM 57 C PRO A 4 0.460 -1.379 -3.096 1.00 0.00 C +ATOM 58 O PRO A 4 1.332 -0.756 -2.485 1.00 0.00 O +ATOM 59 N PRO A 5 0.138 -2.658 -2.779 1.00 0.00 N +ATOM 60 CD PRO A 5 0.899 -3.346 -1.736 1.00 0.00 C +ATOM 61 HD2 PRO A 5 1.004 -2.786 -0.824 1.00 0.00 H +ATOM 62 HD3 PRO A 5 1.872 -3.531 -2.051 1.00 0.00 H +ATOM 63 CG PRO A 5 0.105 -4.594 -1.566 1.00 0.00 C +ATOM 64 HG2 PRO A 5 -0.687 -4.346 -0.829 1.00 0.00 H +ATOM 65 HG3 PRO A 5 0.617 -5.435 -1.223 1.00 0.00 H +ATOM 66 CB PRO A 5 -0.586 -4.912 -2.892 1.00 0.00 C +ATOM 67 HB2 PRO A 5 -1.565 -5.409 -2.749 1.00 0.00 H +ATOM 68 HB3 PRO A 5 0.156 -5.282 -3.646 1.00 0.00 H +ATOM 69 CA PRO A 5 -0.984 -3.499 -3.320 1.00 0.00 C +ATOM 70 HA PRO A 5 -0.999 -3.486 -4.449 1.00 0.00 H +ATOM 71 C PRO A 5 -2.454 -3.052 -2.944 1.00 0.00 C +ATOM 72 O PRO A 5 -3.319 -2.983 -3.866 1.00 0.00 O +ATOM 73 OXT PRO A 5 -2.712 -2.678 -1.762 1.00 0.00 O TER 74 PRO A 5 -ATOM 75 N SER B 1 -1.663 -2.265 1.808 1.00 0.00 N -ATOM 76 H SER B 1 -0.938 -1.539 1.907 1.00 0.00 H -ATOM 77 H2 SER B 1 -1.614 -2.964 2.560 1.00 0.00 H -ATOM 78 H3 SER B 1 -2.621 -1.886 1.896 1.00 0.00 H -ATOM 79 CA SER B 1 -1.529 -2.931 0.486 1.00 0.00 C -ATOM 80 HA SER B 1 -1.647 -2.057 -0.130 1.00 0.00 H -ATOM 81 CB SER B 1 -0.204 -3.690 0.298 1.00 0.00 C -ATOM 82 HB2 SER B 1 0.594 -2.881 0.435 1.00 0.00 H -ATOM 83 HB3 SER B 1 -0.046 -4.439 1.050 1.00 0.00 H -ATOM 84 OG SER B 1 -0.091 -4.236 -0.998 1.00 0.00 O -ATOM 85 HG SER B 1 -0.690 -4.937 -0.941 1.00 0.00 H -ATOM 86 C SER B 1 -2.668 -4.006 0.228 1.00 0.00 C -ATOM 87 O SER B 1 -2.684 -4.940 0.983 1.00 0.00 O -ATOM 88 N SER B 2 -3.578 -3.843 -0.671 1.00 0.00 N -ATOM 89 H SER B 2 -4.130 -4.644 -0.931 1.00 0.00 H -ATOM 90 CA SER B 2 -4.108 -2.528 -1.226 1.00 0.00 C -ATOM 91 HA SER B 2 -4.885 -2.897 -1.917 1.00 0.00 H -ATOM 92 CB SER B 2 -4.897 -1.796 -0.140 1.00 0.00 C -ATOM 93 HB2 SER B 2 -5.534 -0.950 -0.558 1.00 0.00 H -ATOM 94 HB3 SER B 2 -5.626 -2.509 0.348 1.00 0.00 H -ATOM 95 OG SER B 2 -4.006 -1.287 0.849 1.00 0.00 O -ATOM 96 HG SER B 2 -3.536 -0.503 0.581 1.00 0.00 H -ATOM 97 C SER B 2 -3.182 -1.623 -2.081 1.00 0.00 C -ATOM 98 O SER B 2 -3.603 -0.589 -2.485 1.00 0.00 O -ATOM 99 N SER B 3 -1.960 -2.001 -2.489 1.00 0.00 N -ATOM 100 H SER B 3 -1.803 -3.032 -2.230 1.00 0.00 H -ATOM 101 CA SER B 3 -0.971 -1.243 -3.309 1.00 0.00 C -ATOM 102 HA SER B 3 -1.653 -0.667 -3.908 1.00 0.00 H -ATOM 103 CB SER B 3 -0.041 -0.344 -2.356 1.00 0.00 C -ATOM 104 HB2 SER B 3 0.715 0.137 -3.035 1.00 0.00 H -ATOM 105 HB3 SER B 3 -0.551 0.564 -1.784 1.00 0.00 H -ATOM 106 OG SER B 3 0.719 -1.158 -1.450 1.00 0.00 O -ATOM 107 HG SER B 3 0.218 -1.922 -1.241 1.00 0.00 H -ATOM 108 C SER B 3 -0.300 -2.023 -4.398 1.00 0.00 C -ATOM 109 O SER B 3 0.797 -1.866 -4.761 1.00 0.00 O -ATOM 110 N SER B 4 -0.843 -3.200 -4.650 1.00 0.00 N -ATOM 111 H SER B 4 -1.887 -3.019 -4.531 1.00 0.00 H -ATOM 112 CA SER B 4 -0.556 -4.339 -5.697 1.00 0.00 C -ATOM 113 HA SER B 4 -0.120 -3.906 -6.561 1.00 0.00 H -ATOM 114 CB SER B 4 0.409 -5.463 -5.080 1.00 0.00 C -ATOM 115 HB2 SER B 4 0.172 -6.586 -5.077 1.00 0.00 H -ATOM 116 HB3 SER B 4 0.799 -5.975 -5.953 1.00 0.00 H -ATOM 117 OG SER B 4 1.703 -4.811 -4.869 1.00 0.00 O -ATOM 118 HG SER B 4 0.604 -6.311 -6.067 1.00 0.00 H -ATOM 119 C SER B 4 -1.896 -4.762 -6.223 1.00 0.00 C -ATOM 120 O SER B 4 -2.047 -5.928 -6.159 1.00 0.00 O -ATOM 121 N SER B 5 -2.781 -3.827 -6.611 1.00 0.00 N -ATOM 122 H SER B 5 -2.324 -2.881 -6.850 1.00 0.00 H -ATOM 123 CA SER B 5 -4.306 -3.870 -6.644 1.00 0.00 C -ATOM 124 HA SER B 5 -4.613 -4.936 -6.505 1.00 0.00 H -ATOM 125 CB SER B 5 -4.769 -2.948 -5.486 1.00 0.00 C -ATOM 126 HB2 SER B 5 -4.473 -1.896 -5.778 1.00 0.00 H -ATOM 127 HB3 SER B 5 -5.829 -2.990 -5.328 1.00 0.00 H -ATOM 128 OG SER B 5 -4.091 -3.334 -4.304 1.00 0.00 O -ATOM 129 HG SER B 5 -4.590 -2.709 -3.557 1.00 0.00 H -ATOM 130 C SER B 5 -4.810 -3.291 -7.977 1.00 0.00 C -ATOM 131 O SER B 5 -4.554 -2.124 -8.324 1.00 0.00 O -ATOM 132 OXT SER B 5 -5.571 -4.031 -8.605 1.00 0.00 O +ATOM 75 N SER B 1 -2.122 -2.181 0.851 1.00 0.00 N +ATOM 76 H SER B 1 -1.655 -2.806 0.136 1.00 0.00 H +ATOM 77 H2 SER B 1 -1.512 -1.817 1.549 1.00 0.00 H +ATOM 78 H3 SER B 1 -2.827 -1.620 0.353 1.00 0.00 H +ATOM 79 CA SER B 1 -3.005 -2.988 1.674 1.00 0.00 C +ATOM 80 HA SER B 1 -3.317 -2.442 2.598 1.00 0.00 H +ATOM 81 CB SER B 1 -4.303 -3.297 0.910 1.00 0.00 C +ATOM 82 HB2 SER B 1 -4.259 -4.006 0.088 1.00 0.00 H +ATOM 83 HB3 SER B 1 -5.014 -3.662 1.636 1.00 0.00 H +ATOM 84 OG SER B 1 -4.917 -2.030 0.471 1.00 0.00 O +ATOM 85 HG SER B 1 -4.289 -1.485 0.045 1.00 0.00 H +ATOM 86 C SER B 1 -2.265 -4.284 2.042 1.00 0.00 C +ATOM 87 O SER B 1 -2.200 -5.166 1.196 1.00 0.00 O +ATOM 88 N SER B 2 -1.919 -4.528 3.314 1.00 0.00 N +ATOM 89 H SER B 2 -1.640 -5.525 3.417 1.00 0.00 H +ATOM 90 CA SER B 2 -1.317 -3.674 4.359 1.00 0.00 C +ATOM 91 HA SER B 2 -1.811 -3.984 5.320 1.00 0.00 H +ATOM 92 CB SER B 2 0.190 -4.041 4.372 1.00 0.00 C +ATOM 93 HB2 SER B 2 0.625 -4.070 3.368 1.00 0.00 H +ATOM 94 HB3 SER B 2 0.720 -3.468 4.999 1.00 0.00 H +ATOM 95 OG SER B 2 0.254 -5.331 4.942 1.00 0.00 O +ATOM 96 HG SER B 2 0.967 -5.198 5.522 1.00 0.00 H +ATOM 97 C SER B 2 -1.459 -2.118 4.477 1.00 0.00 C +ATOM 98 O SER B 2 -1.845 -1.307 3.625 1.00 0.00 O +ATOM 99 N SER B 3 -0.983 -1.603 5.666 1.00 0.00 N +ATOM 100 H SER B 3 -0.508 -2.215 6.355 1.00 0.00 H +ATOM 101 CA SER B 3 -1.217 -0.249 6.043 1.00 0.00 C +ATOM 102 HA SER B 3 -2.278 -0.086 6.079 1.00 0.00 H +ATOM 103 CB SER B 3 -0.649 -0.242 7.455 1.00 0.00 C +ATOM 104 HB2 SER B 3 0.430 -0.350 7.369 1.00 0.00 H +ATOM 105 HB3 SER B 3 -0.799 0.704 7.956 1.00 0.00 H +ATOM 106 OG SER B 3 -1.137 -1.299 8.289 1.00 0.00 O +ATOM 107 HG SER B 3 -2.121 -1.197 8.501 1.00 0.00 H +ATOM 108 C SER B 3 -0.443 0.797 5.185 1.00 0.00 C +ATOM 109 O SER B 3 0.787 0.952 5.288 1.00 0.00 O +ATOM 110 N SER B 4 -1.210 1.492 4.339 1.00 0.00 N +ATOM 111 H SER B 4 -2.126 1.135 4.231 1.00 0.00 H +ATOM 112 CA SER B 4 -1.094 2.897 3.919 1.00 0.00 C +ATOM 113 HA SER B 4 -0.590 3.471 4.670 1.00 0.00 H +ATOM 114 CB SER B 4 -0.238 3.120 2.687 1.00 0.00 C +ATOM 115 HB2 SER B 4 -0.498 2.333 2.015 1.00 0.00 H +ATOM 116 HB3 SER B 4 -0.515 4.142 2.220 1.00 0.00 H +ATOM 117 OG SER B 4 1.172 3.135 3.086 1.00 0.00 O +ATOM 118 HG SER B 4 1.486 2.265 3.323 1.00 0.00 H +ATOM 119 C SER B 4 -2.445 3.612 3.842 1.00 0.00 C +ATOM 120 O SER B 4 -2.826 4.183 2.827 1.00 0.00 O +ATOM 121 N SER B 5 -3.176 3.582 4.930 1.00 0.00 N +ATOM 122 H SER B 5 -2.799 3.086 5.705 1.00 0.00 H +ATOM 123 CA SER B 5 -4.651 3.357 4.879 1.00 0.00 C +ATOM 124 HA SER B 5 -5.009 3.461 3.951 1.00 0.00 H +ATOM 125 CB SER B 5 -4.970 1.894 5.351 1.00 0.00 C +ATOM 126 HB2 SER B 5 -4.955 1.929 6.444 1.00 0.00 H +ATOM 127 HB3 SER B 5 -5.967 1.523 5.104 1.00 0.00 H +ATOM 128 OG SER B 5 -4.051 0.908 4.910 1.00 0.00 O +ATOM 129 HG SER B 5 -4.341 0.122 5.344 1.00 0.00 H +ATOM 130 C SER B 5 -5.466 4.351 5.698 1.00 0.00 C +ATOM 131 O SER B 5 -5.240 4.347 6.933 1.00 0.00 O +ATOM 132 OXT SER B 5 -6.494 4.927 5.218 1.00 0.00 O TER 133 SER B 5 -ATOM 134 N THR C 1 1.754 -3.573 -2.713 1.00 0.00 N -ATOM 135 H THR C 1 1.212 -4.228 -2.206 1.00 0.00 H -ATOM 136 H2 THR C 1 1.532 -3.611 -3.695 1.00 0.00 H -ATOM 137 H3 THR C 1 1.543 -2.704 -2.196 1.00 0.00 H -ATOM 138 CA THR C 1 3.170 -4.014 -2.508 1.00 0.00 C -ATOM 139 HA THR C 1 3.337 -4.843 -3.140 1.00 0.00 H -ATOM 140 CB THR C 1 4.193 -2.984 -3.045 1.00 0.00 C -ATOM 141 HB THR C 1 4.248 -3.134 -4.189 1.00 0.00 H -ATOM 142 CG2 THR C 1 3.977 -1.515 -2.722 1.00 0.00 C -ATOM 143 HG21 THR C 1 3.057 -1.077 -3.150 1.00 0.00 H -ATOM 144 HG22 THR C 1 3.982 -1.257 -1.662 1.00 0.00 H -ATOM 145 HG23 THR C 1 4.759 -0.874 -3.163 1.00 0.00 H -ATOM 146 OG1 THR C 1 5.379 -3.417 -2.512 1.00 0.00 O -ATOM 147 HG1 THR C 1 6.085 -3.350 -3.235 1.00 0.00 H -ATOM 148 C THR C 1 3.294 -4.461 -1.051 1.00 0.00 C -ATOM 149 O THR C 1 3.489 -5.655 -0.770 1.00 0.00 O -ATOM 150 N THR C 2 3.165 -3.540 -0.092 1.00 0.00 N -ATOM 151 H THR C 2 3.101 -2.572 -0.326 1.00 0.00 H -ATOM 152 CA THR C 2 3.106 -3.883 1.341 1.00 0.00 C -ATOM 153 HA THR C 2 2.374 -4.679 1.329 1.00 0.00 H -ATOM 154 CB THR C 2 4.331 -4.591 1.869 1.00 0.00 C -ATOM 155 HB THR C 2 4.372 -5.643 1.498 1.00 0.00 H -ATOM 156 CG2 THR C 2 5.576 -3.732 1.548 1.00 0.00 C -ATOM 157 HG21 THR C 2 5.447 -2.712 1.927 1.00 0.00 H -ATOM 158 HG22 THR C 2 6.397 -3.971 2.211 1.00 0.00 H -ATOM 159 HG23 THR C 2 5.826 -3.801 0.457 1.00 0.00 H -ATOM 160 OG1 THR C 2 4.261 -4.692 3.233 1.00 0.00 O -ATOM 161 HG1 THR C 2 4.011 -3.886 3.463 1.00 0.00 H -ATOM 162 C THR C 2 2.537 -2.790 2.253 1.00 0.00 C -ATOM 163 O THR C 2 2.480 -1.597 1.935 1.00 0.00 O -ATOM 164 N THR C 3 2.043 -3.107 3.452 1.00 0.00 N -ATOM 165 H THR C 3 2.271 -4.048 3.778 1.00 0.00 H -ATOM 166 CA THR C 3 1.253 -2.239 4.286 1.00 0.00 C -ATOM 167 HA THR C 3 0.890 -1.391 3.681 1.00 0.00 H -ATOM 168 CB THR C 3 0.037 -2.902 4.940 1.00 0.00 C -ATOM 169 HB THR C 3 0.279 -3.669 5.718 1.00 0.00 H -ATOM 170 CG2 THR C 3 -0.915 -1.881 5.614 1.00 0.00 C -ATOM 171 HG21 THR C 3 -1.280 -1.160 4.939 1.00 0.00 H -ATOM 172 HG22 THR C 3 -1.665 -2.379 6.105 1.00 0.00 H -ATOM 173 HG23 THR C 3 -0.412 -1.315 6.369 1.00 0.00 H -ATOM 174 OG1 THR C 3 -0.526 -3.565 3.813 1.00 0.00 O -ATOM 175 HG1 THR C 3 0.199 -4.190 3.583 1.00 0.00 H -ATOM 176 C THR C 3 2.235 -1.778 5.420 1.00 0.00 C -ATOM 177 O THR C 3 2.006 -1.904 6.637 1.00 0.00 O -ATOM 178 N THR C 4 3.323 -1.138 5.019 1.00 0.00 N -ATOM 179 H THR C 4 3.536 -1.137 4.027 1.00 0.00 H -ATOM 180 CA THR C 4 4.077 -0.130 5.814 1.00 0.00 C -ATOM 181 HA THR C 4 4.197 -0.328 6.801 1.00 0.00 H -ATOM 182 CB THR C 4 5.558 -0.029 5.257 1.00 0.00 C -ATOM 183 HB THR C 4 5.982 -0.885 5.288 1.00 0.00 H -ATOM 184 CG2 THR C 4 6.037 0.198 3.728 1.00 0.00 C -ATOM 185 HG21 THR C 4 7.051 -0.068 3.384 1.00 0.00 H -ATOM 186 HG22 THR C 4 5.416 -0.286 3.117 1.00 0.00 H -ATOM 187 HG23 THR C 4 5.600 1.130 3.544 1.00 0.00 H -ATOM 188 OG1 THR C 4 6.440 0.409 6.572 1.00 0.00 O -ATOM 189 HG1 THR C 4 4.994 -0.837 5.086 1.00 0.00 H -ATOM 190 C THR C 4 3.297 1.197 5.740 1.00 0.00 C -ATOM 191 O THR C 4 3.430 1.723 4.610 1.00 0.00 O -ATOM 192 N THR C 5 2.541 1.424 6.810 1.00 0.00 N -ATOM 193 H THR C 5 2.536 0.786 7.497 1.00 0.00 H -ATOM 194 CA THR C 5 1.481 2.325 6.689 1.00 0.00 C -ATOM 195 HA THR C 5 1.892 3.118 6.080 1.00 0.00 H -ATOM 196 CB THR C 5 0.282 1.654 6.097 1.00 0.00 C -ATOM 197 HB THR C 5 0.052 0.868 6.801 1.00 0.00 H -ATOM 198 CG2 THR C 5 -0.811 2.609 5.925 1.00 0.00 C -ATOM 199 HG21 THR C 5 -1.154 2.852 6.936 1.00 0.00 H -ATOM 200 HG22 THR C 5 -0.400 3.433 5.305 1.00 0.00 H -ATOM 201 HG23 THR C 5 -1.625 2.141 5.321 1.00 0.00 H -ATOM 202 OG1 THR C 5 0.513 1.086 4.810 1.00 0.00 O -ATOM 203 HG1 THR C 5 0.718 1.724 4.149 1.00 0.00 H -ATOM 204 C THR C 5 1.216 2.923 8.054 1.00 0.00 C -ATOM 205 O THR C 5 1.043 2.091 9.000 1.00 0.00 O -ATOM 206 OXT THR C 5 0.991 4.155 8.046 1.00 0.00 O +ATOM 134 N THR C 1 2.666 0.916 3.099 1.00 0.00 N +ATOM 135 H THR C 1 3.519 0.959 3.588 1.00 0.00 H +ATOM 136 H2 THR C 1 1.979 1.514 3.617 1.00 0.00 H +ATOM 137 H3 THR C 1 2.883 1.305 2.153 1.00 0.00 H +ATOM 138 CA THR C 1 2.135 -0.485 3.028 1.00 0.00 C +ATOM 139 HA THR C 1 1.758 -0.679 4.096 1.00 0.00 H +ATOM 140 CB THR C 1 0.941 -0.640 2.120 1.00 0.00 C +ATOM 141 HB THR C 1 0.127 -0.016 2.500 1.00 0.00 H +ATOM 142 CG2 THR C 1 1.189 -0.064 0.705 1.00 0.00 C +ATOM 143 HG21 THR C 1 2.156 -0.431 0.371 1.00 0.00 H +ATOM 144 HG22 THR C 1 0.268 -0.325 0.119 1.00 0.00 H +ATOM 145 HG23 THR C 1 1.330 1.031 0.724 1.00 0.00 H +ATOM 146 OG1 THR C 1 0.499 -1.952 2.126 1.00 0.00 O +ATOM 147 HG1 THR C 1 0.637 -2.305 3.002 1.00 0.00 H +ATOM 148 C THR C 1 3.313 -1.412 2.826 1.00 0.00 C +ATOM 149 O THR C 1 4.382 -1.122 3.381 1.00 0.00 O +ATOM 150 N THR C 2 3.170 -2.522 2.061 1.00 0.00 N +ATOM 151 H THR C 2 2.272 -2.808 1.768 1.00 0.00 H +ATOM 152 CA THR C 2 4.350 -3.261 1.548 1.00 0.00 C +ATOM 153 HA THR C 2 5.209 -3.039 2.157 1.00 0.00 H +ATOM 154 CB THR C 2 4.001 -4.773 1.543 1.00 0.00 C +ATOM 155 HB THR C 2 3.731 -5.102 2.563 1.00 0.00 H +ATOM 156 CG2 THR C 2 2.781 -5.091 0.647 1.00 0.00 C +ATOM 157 HG21 THR C 2 2.318 -6.085 0.815 1.00 0.00 H +ATOM 158 HG22 THR C 2 2.027 -4.333 0.829 1.00 0.00 H +ATOM 159 HG23 THR C 2 3.042 -5.017 -0.374 1.00 0.00 H +ATOM 160 OG1 THR C 2 5.085 -5.596 1.162 1.00 0.00 O +ATOM 161 HG1 THR C 2 5.575 -5.267 0.431 1.00 0.00 H +ATOM 162 C THR C 2 4.637 -2.588 0.198 1.00 0.00 C +ATOM 163 O THR C 2 4.470 -3.151 -0.867 1.00 0.00 O +ATOM 164 N THR C 3 4.995 -1.291 0.225 1.00 0.00 N +ATOM 165 H THR C 3 5.396 -0.876 1.071 1.00 0.00 H +ATOM 166 CA THR C 3 4.699 -0.266 -0.853 1.00 0.00 C +ATOM 167 HA THR C 3 3.638 -0.311 -0.986 1.00 0.00 H +ATOM 168 CB THR C 3 4.956 1.220 -0.380 1.00 0.00 C +ATOM 169 HB THR C 3 5.999 1.405 -0.191 1.00 0.00 H +ATOM 170 CG2 THR C 3 4.431 2.336 -1.340 1.00 0.00 C +ATOM 171 HG21 THR C 3 4.578 3.314 -0.935 1.00 0.00 H +ATOM 172 HG22 THR C 3 5.135 2.342 -2.210 1.00 0.00 H +ATOM 173 HG23 THR C 3 3.399 2.053 -1.540 1.00 0.00 H +ATOM 174 OG1 THR C 3 4.155 1.338 0.842 1.00 0.00 O +ATOM 175 HG1 THR C 3 4.426 0.713 1.488 1.00 0.00 H +ATOM 176 C THR C 3 5.382 -0.518 -2.222 1.00 0.00 C +ATOM 177 O THR C 3 6.572 -0.799 -2.157 1.00 0.00 O +ATOM 178 N THR C 4 4.632 -0.441 -3.290 1.00 0.00 N +ATOM 179 H THR C 4 3.658 -0.351 -3.160 1.00 0.00 H +ATOM 180 CA THR C 4 4.971 -0.922 -4.664 1.00 0.00 C +ATOM 181 HA THR C 4 6.025 -0.828 -4.583 1.00 0.00 H +ATOM 182 CB THR C 4 4.717 -2.434 -4.847 1.00 0.00 C +ATOM 183 HB THR C 4 5.212 -2.832 -4.070 1.00 0.00 H +ATOM 184 CG2 THR C 4 3.311 -2.885 -4.733 1.00 0.00 C +ATOM 185 HG21 THR C 4 3.210 -3.971 -4.559 1.00 0.00 H +ATOM 186 HG22 THR C 4 2.849 -2.425 -3.893 1.00 0.00 H +ATOM 187 HG23 THR C 4 2.824 -2.579 -5.643 1.00 0.00 H +ATOM 188 OG1 THR C 4 5.238 -2.936 -6.085 1.00 0.00 O +ATOM 189 HG1 THR C 4 6.202 -3.047 -6.014 1.00 0.00 H +ATOM 190 C THR C 4 4.483 0.093 -5.730 1.00 0.00 C +ATOM 191 O THR C 4 3.818 -0.247 -6.695 1.00 0.00 O +ATOM 192 N THR C 5 4.751 1.387 -5.406 1.00 0.00 N +ATOM 193 H THR C 5 5.236 1.524 -4.505 1.00 0.00 H +ATOM 194 CA THR C 5 4.061 2.610 -5.968 1.00 0.00 C +ATOM 195 HA THR C 5 3.119 2.204 -6.305 1.00 0.00 H +ATOM 196 CB THR C 5 3.783 3.536 -4.784 1.00 0.00 C +ATOM 197 HB THR C 5 4.692 3.872 -4.252 1.00 0.00 H +ATOM 198 CG2 THR C 5 2.887 4.645 -5.246 1.00 0.00 C +ATOM 199 HG21 THR C 5 1.897 4.180 -5.349 1.00 0.00 H +ATOM 200 HG22 THR C 5 2.674 5.322 -4.430 1.00 0.00 H +ATOM 201 HG23 THR C 5 3.409 5.236 -6.082 1.00 0.00 H +ATOM 202 OG1 THR C 5 3.004 2.950 -3.783 1.00 0.00 O +ATOM 203 HG1 THR C 5 3.594 2.399 -3.234 1.00 0.00 H +ATOM 204 C THR C 5 4.868 3.268 -7.060 1.00 0.00 C +ATOM 205 O THR C 5 6.010 3.591 -6.770 1.00 0.00 O +ATOM 206 OXT THR C 5 4.357 3.682 -8.153 1.00 0.00 O TER 207 THR C 5 ENDMDL END diff --git a/amber/test/cases/protein.07/test.json b/amber/test/cases/protein.07/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.07/test.json +++ b/amber/test/cases/protein.07/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.07/test.pdb b/amber/test/cases/protein.07/test.pdb index 64de24e8..513555e7 100644 --- a/amber/test/cases/protein.07/test.pdb +++ b/amber/test/cases/protein.07/test.pdb @@ -1,1597 +1,1597 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N TRP A 1 -4.386 0.273 1.376 1.00 0.00 N -ATOM 2 H TRP A 1 -3.556 0.107 1.645 1.00 0.00 H -ATOM 3 H2 TRP A 1 -4.589 1.210 1.594 1.00 0.00 H -ATOM 4 H3 TRP A 1 -4.566 0.261 0.345 1.00 0.00 H -ATOM 5 CA TRP A 1 -5.542 -0.452 2.000 1.00 0.00 C -ATOM 6 HA TRP A 1 -5.356 -0.511 3.085 1.00 0.00 H -ATOM 7 CB TRP A 1 -6.926 0.244 1.621 1.00 0.00 C -ATOM 8 HB2 TRP A 1 -7.457 -0.055 0.699 1.00 0.00 H -ATOM 9 HB3 TRP A 1 -7.607 0.162 2.459 1.00 0.00 H -ATOM 10 CG TRP A 1 -6.868 1.725 1.466 1.00 0.00 C -ATOM 11 CD1 TRP A 1 -7.051 2.343 0.337 1.00 0.00 C -ATOM 12 HD1 TRP A 1 -7.073 1.838 -0.635 1.00 0.00 H -ATOM 13 NE1 TRP A 1 -6.766 3.672 0.433 1.00 0.00 N -ATOM 14 HE1 TRP A 1 -6.710 4.200 -0.418 1.00 0.00 H -ATOM 15 CE2 TRP A 1 -6.296 3.999 1.686 1.00 0.00 C -ATOM 16 CZ2 TRP A 1 -5.807 5.156 2.312 1.00 0.00 C -ATOM 17 HZ2 TRP A 1 -5.704 6.181 1.887 1.00 0.00 H -ATOM 18 CH2 TRP A 1 -5.376 5.135 3.656 1.00 0.00 C -ATOM 19 HH2 TRP A 1 -4.703 5.943 4.065 1.00 0.00 H -ATOM 20 CZ3 TRP A 1 -5.610 4.040 4.427 1.00 0.00 C -ATOM 21 HZ3 TRP A 1 -5.323 4.004 5.421 1.00 0.00 H -ATOM 22 CE3 TRP A 1 -6.147 2.827 3.705 1.00 0.00 C -ATOM 23 HE3 TRP A 1 -6.337 2.005 4.269 1.00 0.00 H -ATOM 24 CD2 TRP A 1 -6.481 2.851 2.449 1.00 0.00 C -ATOM 25 C TRP A 1 -5.413 -1.909 1.530 1.00 0.00 C -ATOM 26 O TRP A 1 -4.297 -2.458 1.647 1.00 0.00 O -ATOM 27 N TRP A 2 -6.356 -2.578 0.977 1.00 0.00 N -ATOM 28 H TRP A 2 -7.232 -2.039 0.965 1.00 0.00 H -ATOM 29 CA TRP A 2 -6.371 -3.801 0.235 1.00 0.00 C -ATOM 30 HA TRP A 2 -5.406 -3.955 -0.354 1.00 0.00 H -ATOM 31 CB TRP A 2 -6.350 -5.077 1.158 1.00 0.00 C -ATOM 32 HB2 TRP A 2 -7.082 -5.929 0.782 1.00 0.00 H -ATOM 33 HB3 TRP A 2 -5.357 -5.558 1.290 1.00 0.00 H -ATOM 34 CG TRP A 2 -6.468 -4.847 2.647 1.00 0.00 C -ATOM 35 CD1 TRP A 2 -7.608 -4.641 3.288 1.00 0.00 C -ATOM 36 HD1 TRP A 2 -8.620 -4.684 2.838 1.00 0.00 H -ATOM 37 NE1 TRP A 2 -7.317 -4.328 4.615 1.00 0.00 N -ATOM 38 HE1 TRP A 2 -8.001 -4.189 5.399 1.00 0.00 H -ATOM 39 CE2 TRP A 2 -6.009 -4.430 4.899 1.00 0.00 C -ATOM 40 CZ2 TRP A 2 -5.273 -4.475 6.192 1.00 0.00 C -ATOM 41 HZ2 TRP A 2 -5.811 -4.363 7.083 1.00 0.00 H -ATOM 42 CH2 TRP A 2 -3.937 -4.641 6.079 1.00 0.00 C -ATOM 43 HH2 TRP A 2 -3.241 -4.517 6.873 1.00 0.00 H -ATOM 44 CZ3 TRP A 2 -3.271 -4.884 4.800 1.00 0.00 C -ATOM 45 HZ3 TRP A 2 -2.160 -5.065 4.864 1.00 0.00 H -ATOM 46 CE3 TRP A 2 -3.965 -4.817 3.621 1.00 0.00 C -ATOM 47 HE3 TRP A 2 -3.366 -4.973 2.697 1.00 0.00 H -ATOM 48 CD2 TRP A 2 -5.452 -4.741 3.622 1.00 0.00 C -ATOM 49 C TRP A 2 -7.584 -3.827 -0.789 1.00 0.00 C -ATOM 50 O TRP A 2 -8.615 -4.058 -0.434 1.00 0.00 O -ATOM 51 N TRP A 3 -7.330 -3.588 -2.244 1.00 0.00 N -ATOM 52 H TRP A 3 -8.026 -4.076 -2.792 1.00 0.00 H -ATOM 53 CA TRP A 3 -6.896 -2.422 -2.782 1.00 0.00 C -ATOM 54 HA TRP A 3 -6.665 -2.738 -3.793 1.00 0.00 H -ATOM 55 CB TRP A 3 -8.013 -1.348 -2.847 1.00 0.00 C -ATOM 56 HB2 TRP A 3 -8.613 -1.710 -3.507 1.00 0.00 H -ATOM 57 HB3 TRP A 3 -8.554 -1.674 -1.943 1.00 0.00 H -ATOM 58 CG TRP A 3 -7.716 -0.020 -3.275 1.00 0.00 C -ATOM 59 CD1 TRP A 3 -8.068 1.115 -2.659 1.00 0.00 C -ATOM 60 HD1 TRP A 3 -8.526 1.181 -1.714 1.00 0.00 H -ATOM 61 NE1 TRP A 3 -7.561 2.109 -3.501 1.00 0.00 N -ATOM 62 HE1 TRP A 3 -7.631 3.026 -3.253 1.00 0.00 H -ATOM 63 CE2 TRP A 3 -6.925 1.759 -4.534 1.00 0.00 C -ATOM 64 CZ2 TRP A 3 -6.362 2.544 -5.553 1.00 0.00 C -ATOM 65 HZ2 TRP A 3 -6.164 3.597 -5.446 1.00 0.00 H -ATOM 66 CH2 TRP A 3 -5.607 1.728 -6.539 1.00 0.00 C -ATOM 67 HH2 TRP A 3 -5.120 2.362 -7.285 1.00 0.00 H -ATOM 68 CZ3 TRP A 3 -5.657 0.279 -6.412 1.00 0.00 C -ATOM 69 HZ3 TRP A 3 -5.274 -0.366 -7.101 1.00 0.00 H -ATOM 70 CE3 TRP A 3 -6.279 -0.373 -5.444 1.00 0.00 C -ATOM 71 HE3 TRP A 3 -6.418 -1.433 -5.373 1.00 0.00 H -ATOM 72 CD2 TRP A 3 -6.923 0.299 -4.454 1.00 0.00 C -ATOM 73 C TRP A 3 -5.563 -1.833 -2.163 1.00 0.00 C -ATOM 74 O TRP A 3 -5.678 -0.993 -1.226 1.00 0.00 O -ATOM 75 N TRP A 4 -4.438 -2.291 -2.593 1.00 0.00 N -ATOM 76 H TRP A 4 -4.489 -2.605 -3.577 1.00 0.00 H -ATOM 77 CA TRP A 4 -3.223 -1.983 -1.867 1.00 0.00 C -ATOM 78 HA TRP A 4 -3.166 -2.162 -0.885 1.00 0.00 H -ATOM 79 CB TRP A 4 -2.092 -3.028 -2.185 1.00 0.00 C -ATOM 80 HB2 TRP A 4 -2.422 -3.625 -3.005 1.00 0.00 H -ATOM 81 HB3 TRP A 4 -1.294 -2.461 -2.376 1.00 0.00 H -ATOM 82 CG TRP A 4 -1.784 -4.086 -1.109 1.00 0.00 C -ATOM 83 CD1 TRP A 4 -1.826 -3.950 0.255 1.00 0.00 C -ATOM 84 HD1 TRP A 4 -2.226 -3.161 0.848 1.00 0.00 H -ATOM 85 NE1 TRP A 4 -1.153 -5.022 0.788 1.00 0.00 N -ATOM 86 HE1 TRP A 4 -1.162 -5.215 1.815 1.00 0.00 H -ATOM 87 CE2 TRP A 4 -0.957 -5.966 -0.153 1.00 0.00 C -ATOM 88 CZ2 TRP A 4 -0.560 -7.283 0.049 1.00 0.00 C -ATOM 89 HZ2 TRP A 4 -0.410 -7.639 1.161 1.00 0.00 H -ATOM 90 CH2 TRP A 4 -0.420 -8.127 -1.091 1.00 0.00 C -ATOM 91 HH2 TRP A 4 -0.210 -9.216 -1.113 1.00 0.00 H -ATOM 92 CZ3 TRP A 4 -0.844 -7.617 -2.365 1.00 0.00 C -ATOM 93 HZ3 TRP A 4 -0.867 -8.172 -3.262 1.00 0.00 H -ATOM 94 CE3 TRP A 4 -1.310 -6.252 -2.448 1.00 0.00 C -ATOM 95 HE3 TRP A 4 -1.669 -5.916 -3.423 1.00 0.00 H -ATOM 96 CD2 TRP A 4 -1.351 -5.406 -1.339 1.00 0.00 C -ATOM 97 C TRP A 4 -2.673 -0.573 -1.774 1.00 0.00 C -ATOM 98 O TRP A 4 -2.895 0.046 -0.797 1.00 0.00 O -ATOM 99 N TRP A 5 -2.378 0.063 -2.915 1.00 0.00 N -ATOM 100 H TRP A 5 -2.082 1.041 -2.670 1.00 0.00 H -ATOM 101 CA TRP A 5 -2.649 0.007 -4.400 1.00 0.00 C -ATOM 102 HA TRP A 5 -3.692 0.169 -4.471 1.00 0.00 H -ATOM 103 CB TRP A 5 -1.691 1.025 -5.041 1.00 0.00 C -ATOM 104 HB2 TRP A 5 -0.651 0.815 -4.598 1.00 0.00 H -ATOM 105 HB3 TRP A 5 -1.687 1.066 -6.218 1.00 0.00 H -ATOM 106 CG TRP A 5 -2.106 2.543 -4.683 1.00 0.00 C -ATOM 107 CD1 TRP A 5 -3.200 3.015 -4.247 1.00 0.00 C -ATOM 108 HD1 TRP A 5 -4.177 2.392 -4.134 1.00 0.00 H -ATOM 109 NE1 TRP A 5 -3.128 4.446 -4.084 1.00 0.00 N -ATOM 110 HE1 TRP A 5 -4.046 4.880 -3.807 1.00 0.00 H -ATOM 111 CE2 TRP A 5 -1.880 4.844 -4.165 1.00 0.00 C -ATOM 112 CZ2 TRP A 5 -1.232 6.072 -3.923 1.00 0.00 C -ATOM 113 HZ2 TRP A 5 -1.715 6.936 -3.472 1.00 0.00 H -ATOM 114 CH2 TRP A 5 0.142 6.259 -4.246 1.00 0.00 C -ATOM 115 HH2 TRP A 5 0.709 7.182 -4.235 1.00 0.00 H -ATOM 116 CZ3 TRP A 5 0.916 5.158 -4.680 1.00 0.00 C -ATOM 117 HZ3 TRP A 5 2.066 5.111 -4.803 1.00 0.00 H -ATOM 118 CE3 TRP A 5 0.258 3.872 -4.928 1.00 0.00 C -ATOM 119 HE3 TRP A 5 0.768 3.193 -5.432 1.00 0.00 H -ATOM 120 CD2 TRP A 5 -1.113 3.695 -4.690 1.00 0.00 C -ATOM 121 C TRP A 5 -2.579 -1.372 -4.983 1.00 0.00 C -ATOM 122 O TRP A 5 -1.528 -1.890 -5.430 1.00 0.00 O -ATOM 123 OXT TRP A 5 -3.700 -2.103 -5.134 1.00 0.00 O +ATOM 1 N TRP A 1 -0.725 -6.339 2.737 1.00 0.00 N +ATOM 2 H TRP A 1 0.011 -5.639 2.630 1.00 0.00 H +ATOM 3 H2 TRP A 1 -0.494 -7.106 2.151 1.00 0.00 H +ATOM 4 H3 TRP A 1 -0.686 -6.673 3.699 1.00 0.00 H +ATOM 5 CA TRP A 1 -2.129 -5.948 2.391 1.00 0.00 C +ATOM 6 HA TRP A 1 -2.116 -5.515 1.388 1.00 0.00 H +ATOM 7 CB TRP A 1 -3.048 -7.159 2.328 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -2.644 -7.806 1.588 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -3.117 -7.624 3.290 1.00 0.00 H +ATOM 10 CG TRP A 1 -4.412 -6.816 1.927 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -5.385 -6.460 2.813 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -5.272 -6.538 3.886 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.431 -5.847 2.152 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -7.183 -5.313 2.574 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.155 -5.817 0.769 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -6.726 -5.096 -0.269 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -7.693 -4.510 -0.136 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.396 -5.432 -1.582 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -7.029 -5.115 -2.432 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.311 -6.336 -1.858 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -4.999 -6.545 -2.875 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -4.566 -6.860 -0.749 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -3.709 -7.509 -0.911 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -4.994 -6.659 0.571 1.00 0.00 C +ATOM 25 C TRP A 1 -2.687 -4.869 3.283 1.00 0.00 C +ATOM 26 O TRP A 1 -2.480 -4.867 4.507 1.00 0.00 O +ATOM 27 N TRP A 2 -3.343 -3.917 2.634 1.00 0.00 N +ATOM 28 H TRP A 2 -3.556 -4.174 1.673 1.00 0.00 H +ATOM 29 CA TRP A 2 -3.616 -2.473 2.948 1.00 0.00 C +ATOM 30 HA TRP A 2 -4.047 -2.361 3.910 1.00 0.00 H +ATOM 31 CB TRP A 2 -2.265 -1.818 2.973 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -2.466 -0.790 2.870 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -2.000 -1.854 3.988 1.00 0.00 H +ATOM 34 CG TRP A 2 -1.178 -2.331 2.006 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -1.175 -2.275 0.623 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -1.953 -1.785 0.042 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -0.117 -3.035 0.184 1.00 0.00 N +ATOM 38 HE1 TRP A 2 0.144 -3.217 -0.784 1.00 0.00 H +ATOM 39 CE2 TRP A 2 0.613 -3.620 1.240 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 1.720 -4.508 1.264 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 2.152 -4.817 0.312 1.00 0.00 H +ATOM 42 CH2 TRP A 2 2.259 -4.915 2.466 1.00 0.00 C +ATOM 43 HH2 TRP A 2 3.179 -5.467 2.557 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 1.676 -4.444 3.651 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 2.270 -4.655 4.633 1.00 0.00 H +ATOM 46 CE3 TRP A 2 0.550 -3.549 3.624 1.00 0.00 C +ATOM 47 HE3 TRP A 2 0.220 -3.059 4.544 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -0.081 -3.232 2.407 1.00 0.00 C +ATOM 49 C TRP A 2 -4.565 -1.963 1.839 1.00 0.00 C +ATOM 50 O TRP A 2 -4.962 -2.739 0.982 1.00 0.00 O +ATOM 51 N TRP A 3 -4.937 -0.678 1.759 1.00 0.00 N +ATOM 52 H TRP A 3 -4.652 -0.014 2.489 1.00 0.00 H +ATOM 53 CA TRP A 3 -5.595 -0.185 0.465 1.00 0.00 C +ATOM 54 HA TRP A 3 -5.056 -0.576 -0.382 1.00 0.00 H +ATOM 55 CB TRP A 3 -7.023 -0.670 0.227 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -7.040 -1.717 0.492 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.733 -0.177 0.896 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.433 -0.448 -1.223 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.234 0.557 -1.711 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.863 1.195 -1.119 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -8.318 0.508 -3.094 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -8.694 1.393 -3.560 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.455 -0.433 -3.598 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -7.120 -0.814 -4.893 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -7.495 -0.250 -5.755 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -6.214 -1.854 -5.032 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.831 -2.044 -6.001 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.707 -2.582 -3.931 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -4.922 -3.341 -4.098 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.030 -2.146 -2.617 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -5.521 -2.572 -1.696 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.925 -1.104 -2.429 1.00 0.00 C +ATOM 73 C TRP A 3 -5.721 1.334 0.210 1.00 0.00 C +ATOM 74 O TRP A 3 -5.498 1.708 -0.903 1.00 0.00 O +ATOM 75 N TRP A 4 -5.989 2.232 1.203 1.00 0.00 N +ATOM 76 H TRP A 4 -5.852 1.807 2.118 1.00 0.00 H +ATOM 77 CA TRP A 4 -7.032 3.373 1.099 1.00 0.00 C +ATOM 78 HA TRP A 4 -8.024 2.856 1.052 1.00 0.00 H +ATOM 79 CB TRP A 4 -6.956 4.229 2.341 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -7.776 4.884 2.468 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -7.012 3.565 3.195 1.00 0.00 H +ATOM 82 CG TRP A 4 -5.698 5.090 2.476 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -5.371 6.097 1.625 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -5.929 6.395 0.717 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -4.082 6.554 1.947 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -3.674 7.376 1.486 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -3.662 6.002 3.122 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -2.467 6.194 3.895 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -1.586 6.800 3.565 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -2.233 5.332 4.972 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.275 5.416 5.450 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -3.162 4.310 5.267 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -2.917 3.620 6.096 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -4.354 4.102 4.542 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -5.025 3.306 4.780 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -4.615 4.962 3.439 1.00 0.00 C +ATOM 97 C TRP A 4 -7.173 4.285 -0.177 1.00 0.00 C +ATOM 98 O TRP A 4 -8.282 4.817 -0.309 1.00 0.00 O +ATOM 99 N TRP A 5 -6.153 4.401 -1.050 1.00 0.00 N +ATOM 100 H TRP A 5 -5.311 3.862 -0.887 1.00 0.00 H +ATOM 101 CA TRP A 5 -6.480 4.930 -2.405 1.00 0.00 C +ATOM 102 HA TRP A 5 -7.281 5.614 -2.318 1.00 0.00 H +ATOM 103 CB TRP A 5 -5.247 5.531 -3.091 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -4.572 4.715 -3.546 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -5.709 6.021 -3.990 1.00 0.00 H +ATOM 106 CG TRP A 5 -4.231 6.460 -2.409 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -2.841 6.431 -2.496 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -2.254 5.661 -2.993 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.248 7.387 -1.703 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -1.244 7.601 -1.559 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -3.168 8.049 -0.951 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -3.091 9.024 0.019 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.116 9.333 0.433 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -4.255 9.639 0.519 1.00 0.00 C +ATOM 115 HH2 TRP A 5 -4.189 10.431 1.194 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 -5.518 9.297 -0.022 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 -6.473 9.723 0.319 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -5.597 8.244 -0.953 1.00 0.00 C +ATOM 119 HE3 TRP A 5 -6.550 7.883 -1.291 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -4.430 7.601 -1.457 1.00 0.00 C +ATOM 121 C TRP A 5 -7.072 3.813 -3.303 1.00 0.00 C +ATOM 122 O TRP A 5 -8.189 3.341 -3.049 1.00 0.00 O +ATOM 123 OXT TRP A 5 -6.404 3.241 -4.190 1.00 0.00 O TER 124 TRP A 5 -ATOM 125 N TYR B 1 0.181 5.529 -1.247 1.00 0.00 N -ATOM 126 H TYR B 1 -0.069 6.716 -1.165 1.00 0.00 H -ATOM 127 H2 TYR B 1 -0.115 5.194 -2.041 1.00 0.00 H -ATOM 128 H3 TYR B 1 1.144 5.684 -1.547 1.00 0.00 H -ATOM 129 CA TYR B 1 0.087 4.537 -0.174 1.00 0.00 C -ATOM 130 HA TYR B 1 0.835 4.712 0.568 1.00 0.00 H -ATOM 131 CB TYR B 1 -1.195 4.752 0.662 1.00 0.00 C -ATOM 132 HB2 TYR B 1 -1.313 4.067 1.537 1.00 0.00 H -ATOM 133 HB3 TYR B 1 -1.088 5.811 1.053 1.00 0.00 H -ATOM 134 CG TYR B 1 -2.497 4.759 -0.179 1.00 0.00 C -ATOM 135 CD1 TYR B 1 -2.994 3.511 -0.653 1.00 0.00 C -ATOM 136 HD1 TYR B 1 -2.583 2.548 -0.478 1.00 0.00 H -ATOM 137 CE1 TYR B 1 -4.133 3.494 -1.440 1.00 0.00 C -ATOM 138 HE1 TYR B 1 -4.466 2.619 -1.939 1.00 0.00 H -ATOM 139 CZ TYR B 1 -4.899 4.609 -1.666 1.00 0.00 C -ATOM 140 OH TYR B 1 -6.072 4.526 -2.341 1.00 0.00 O -ATOM 141 HH TYR B 1 -6.263 3.706 -2.321 1.00 0.00 H -ATOM 142 CE2 TYR B 1 -4.409 5.877 -1.221 1.00 0.00 C -ATOM 143 HE2 TYR B 1 -5.072 6.898 -1.314 1.00 0.00 H -ATOM 144 CD2 TYR B 1 -3.131 5.941 -0.569 1.00 0.00 C -ATOM 145 HD2 TYR B 1 -2.796 7.005 -0.408 1.00 0.00 H -ATOM 146 C TYR B 1 0.007 3.134 -0.787 1.00 0.00 C -ATOM 147 O TYR B 1 -0.138 3.085 -1.969 1.00 0.00 O -ATOM 148 N TYR B 2 0.304 2.120 -0.012 1.00 0.00 N -ATOM 149 H TYR B 2 0.613 2.271 0.983 1.00 0.00 H -ATOM 150 CA TYR B 2 0.180 0.675 -0.645 1.00 0.00 C -ATOM 151 HA TYR B 2 -0.576 0.698 -1.315 1.00 0.00 H -ATOM 152 CB TYR B 2 1.383 0.581 -1.654 1.00 0.00 C -ATOM 153 HB2 TYR B 2 1.383 1.231 -2.591 1.00 0.00 H -ATOM 154 HB3 TYR B 2 2.173 0.858 -0.993 1.00 0.00 H -ATOM 155 CG TYR B 2 1.748 -0.801 -2.108 1.00 0.00 C -ATOM 156 CD1 TYR B 2 1.019 -1.445 -3.212 1.00 0.00 C -ATOM 157 HD1 TYR B 2 0.160 -0.829 -3.665 1.00 0.00 H -ATOM 158 CE1 TYR B 2 1.278 -2.730 -3.541 1.00 0.00 C -ATOM 159 HE1 TYR B 2 0.721 -3.145 -4.355 1.00 0.00 H -ATOM 160 CZ TYR B 2 2.306 -3.396 -2.912 1.00 0.00 C -ATOM 161 OH TYR B 2 2.555 -4.739 -3.176 1.00 0.00 O -ATOM 162 HH TYR B 2 3.305 -5.379 -2.678 1.00 0.00 H -ATOM 163 CE2 TYR B 2 3.142 -2.796 -1.913 1.00 0.00 C -ATOM 164 HE2 TYR B 2 3.803 -3.341 -1.387 1.00 0.00 H -ATOM 165 CD2 TYR B 2 2.807 -1.431 -1.552 1.00 0.00 C -ATOM 166 HD2 TYR B 2 3.230 -0.882 -0.794 1.00 0.00 H -ATOM 167 C TYR B 2 -0.001 -0.471 0.303 1.00 0.00 C -ATOM 168 O TYR B 2 -0.048 -1.654 -0.125 1.00 0.00 O -ATOM 169 N TYR B 3 -0.180 -0.442 1.618 1.00 0.00 N -ATOM 170 H TYR B 3 -0.423 -1.298 2.039 1.00 0.00 H -ATOM 171 CA TYR B 3 0.295 0.540 2.607 1.00 0.00 C -ATOM 172 HA TYR B 3 -0.104 1.480 2.611 1.00 0.00 H -ATOM 173 CB TYR B 3 -0.016 -0.037 3.996 1.00 0.00 C -ATOM 174 HB2 TYR B 3 0.393 0.498 4.730 1.00 0.00 H -ATOM 175 HB3 TYR B 3 0.409 -1.086 4.066 1.00 0.00 H -ATOM 176 CG TYR B 3 -1.540 -0.171 4.261 1.00 0.00 C -ATOM 177 CD1 TYR B 3 -2.146 -1.385 4.116 1.00 0.00 C -ATOM 178 HD1 TYR B 3 -1.726 -2.270 3.751 1.00 0.00 H -ATOM 179 CE1 TYR B 3 -3.602 -1.298 4.504 1.00 0.00 C -ATOM 180 HE1 TYR B 3 -4.304 -2.247 4.440 1.00 0.00 H -ATOM 181 CZ TYR B 3 -4.274 -0.121 4.994 1.00 0.00 C -ATOM 182 OH TYR B 3 -5.660 -0.114 5.317 1.00 0.00 O -ATOM 183 HH TYR B 3 -6.001 -0.797 5.603 1.00 0.00 H -ATOM 184 CE2 TYR B 3 -3.494 1.059 4.951 1.00 0.00 C -ATOM 185 HE2 TYR B 3 -3.920 2.008 5.280 1.00 0.00 H -ATOM 186 CD2 TYR B 3 -2.256 1.069 4.463 1.00 0.00 C -ATOM 187 HD2 TYR B 3 -1.661 1.883 4.489 1.00 0.00 H -ATOM 188 C TYR B 3 1.840 0.606 2.508 1.00 0.00 C -ATOM 189 O TYR B 3 2.406 0.392 1.374 1.00 0.00 O -ATOM 190 N TYR B 4 2.611 0.785 3.574 1.00 0.00 N -ATOM 191 H TYR B 4 2.095 1.087 4.429 1.00 0.00 H -ATOM 192 CA TYR B 4 3.997 0.837 3.556 1.00 0.00 C -ATOM 193 HA TYR B 4 4.122 1.442 4.525 1.00 0.00 H -ATOM 194 CB TYR B 4 4.656 -0.584 3.442 1.00 0.00 C -ATOM 195 HB2 TYR B 4 5.343 -0.632 2.655 1.00 0.00 H -ATOM 196 HB3 TYR B 4 5.294 -0.722 4.234 1.00 0.00 H -ATOM 197 CG TYR B 4 3.658 -1.767 3.416 1.00 0.00 C -ATOM 198 CD1 TYR B 4 3.264 -2.185 2.065 1.00 0.00 C -ATOM 199 HD1 TYR B 4 3.558 -1.774 1.175 1.00 0.00 H -ATOM 200 CE1 TYR B 4 2.010 -2.998 1.920 1.00 0.00 C -ATOM 201 HE1 TYR B 4 1.543 -3.181 1.019 1.00 0.00 H -ATOM 202 CZ TYR B 4 1.444 -3.522 3.134 1.00 0.00 C -ATOM 203 OH TYR B 4 0.482 -4.491 3.034 1.00 0.00 O -ATOM 204 HH TYR B 4 0.128 -4.740 2.131 1.00 0.00 H -ATOM 205 CE2 TYR B 4 1.942 -3.121 4.457 1.00 0.00 C -ATOM 206 HE2 TYR B 4 1.314 -3.753 5.175 1.00 0.00 H -ATOM 207 CD2 TYR B 4 3.036 -2.349 4.462 1.00 0.00 C -ATOM 208 HD2 TYR B 4 3.342 -1.908 5.465 1.00 0.00 H -ATOM 209 C TYR B 4 4.528 1.868 2.544 1.00 0.00 C -ATOM 210 O TYR B 4 5.326 1.618 1.660 1.00 0.00 O -ATOM 211 N TYR B 5 4.013 3.133 2.541 1.00 0.00 N -ATOM 212 H TYR B 5 4.033 3.740 1.769 1.00 0.00 H -ATOM 213 CA TYR B 5 3.286 3.776 3.624 1.00 0.00 C -ATOM 214 HA TYR B 5 3.736 3.493 4.599 1.00 0.00 H -ATOM 215 CB TYR B 5 3.630 5.317 3.455 1.00 0.00 C -ATOM 216 HB2 TYR B 5 3.410 5.870 4.329 1.00 0.00 H -ATOM 217 HB3 TYR B 5 4.628 5.477 3.293 1.00 0.00 H -ATOM 218 CG TYR B 5 2.810 6.035 2.385 1.00 0.00 C -ATOM 219 CD1 TYR B 5 1.576 6.864 2.708 1.00 0.00 C -ATOM 220 HD1 TYR B 5 1.115 6.538 3.773 1.00 0.00 H -ATOM 221 CE1 TYR B 5 0.969 7.593 1.736 1.00 0.00 C -ATOM 222 HE1 TYR B 5 0.014 8.233 1.764 1.00 0.00 H -ATOM 223 CZ TYR B 5 1.610 7.785 0.478 1.00 0.00 C -ATOM 224 OH TYR B 5 0.791 8.152 -0.525 1.00 0.00 O -ATOM 225 HH TYR B 5 1.195 8.098 -1.344 1.00 0.00 H -ATOM 226 CE2 TYR B 5 2.876 7.188 0.203 1.00 0.00 C -ATOM 227 HE2 TYR B 5 3.373 7.278 -0.620 1.00 0.00 H -ATOM 228 CD2 TYR B 5 3.472 6.261 1.121 1.00 0.00 C -ATOM 229 HD2 TYR B 5 4.467 5.901 0.916 1.00 0.00 H -ATOM 230 C TYR B 5 1.755 3.423 3.736 1.00 0.00 C -ATOM 231 O TYR B 5 1.287 2.949 4.747 1.00 0.00 O -ATOM 232 OXT TYR B 5 1.061 3.661 2.658 1.00 0.00 O +ATOM 125 N TYR B 1 -4.802 1.248 -3.395 1.00 0.00 N +ATOM 126 H TYR B 1 -5.272 0.467 -3.680 1.00 0.00 H +ATOM 127 H2 TYR B 1 -5.242 2.092 -3.854 1.00 0.00 H +ATOM 128 H3 TYR B 1 -4.828 1.316 -2.406 1.00 0.00 H +ATOM 129 CA TYR B 1 -3.368 1.329 -3.800 1.00 0.00 C +ATOM 130 HA TYR B 1 -3.257 1.549 -4.853 1.00 0.00 H +ATOM 131 CB TYR B 1 -2.678 2.442 -3.032 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.639 2.463 -3.341 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -3.010 3.376 -3.384 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.710 2.347 -1.487 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.495 1.156 -0.827 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.188 0.230 -1.285 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -2.637 1.020 0.560 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -2.480 0.077 1.090 1.00 0.00 H +ATOM 139 CZ TYR B 1 -2.956 2.142 1.312 1.00 0.00 C +ATOM 140 OH TYR B 1 -3.219 1.931 2.638 1.00 0.00 O +ATOM 141 HH TYR B 1 -3.016 1.019 2.943 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -3.123 3.378 0.708 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -3.368 4.264 1.220 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -2.985 3.478 -0.713 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -3.287 4.422 -1.140 1.00 0.00 H +ATOM 146 C TYR B 1 -2.732 -0.066 -3.583 1.00 0.00 C +ATOM 147 O TYR B 1 -3.392 -0.965 -3.022 1.00 0.00 O +ATOM 148 N TYR B 2 -1.433 -0.174 -3.768 1.00 0.00 N +ATOM 149 H TYR B 2 -0.949 0.489 -4.377 1.00 0.00 H +ATOM 150 CA TYR B 2 -0.568 -1.190 -3.155 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.923 -1.376 -2.155 1.00 0.00 H +ATOM 152 CB TYR B 2 -0.816 -2.518 -3.889 1.00 0.00 C +ATOM 153 HB2 TYR B 2 -1.808 -2.471 -4.265 1.00 0.00 H +ATOM 154 HB3 TYR B 2 -0.079 -2.673 -4.656 1.00 0.00 H +ATOM 155 CG TYR B 2 -0.872 -3.671 -2.939 1.00 0.00 C +ATOM 156 CD1 TYR B 2 0.154 -4.605 -2.871 1.00 0.00 C +ATOM 157 HD1 TYR B 2 1.088 -4.450 -3.429 1.00 0.00 H +ATOM 158 CE1 TYR B 2 0.131 -5.683 -1.912 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.992 -6.351 -1.747 1.00 0.00 H +ATOM 160 CZ TYR B 2 -1.008 -5.828 -1.122 1.00 0.00 C +ATOM 161 OH TYR B 2 -1.013 -6.763 -0.157 1.00 0.00 O +ATOM 162 HH TYR B 2 -0.244 -7.306 -0.092 1.00 0.00 H +ATOM 163 CE2 TYR B 2 -2.076 -4.877 -1.181 1.00 0.00 C +ATOM 164 HE2 TYR B 2 -2.895 -5.029 -0.584 1.00 0.00 H +ATOM 165 CD2 TYR B 2 -1.999 -3.877 -2.126 1.00 0.00 C +ATOM 166 HD2 TYR B 2 -2.859 -3.193 -2.216 1.00 0.00 H +ATOM 167 C TYR B 2 0.964 -0.882 -3.000 1.00 0.00 C +ATOM 168 O TYR B 2 1.771 -1.764 -3.043 1.00 0.00 O +ATOM 169 N TYR B 3 1.435 0.373 -2.862 1.00 0.00 N +ATOM 170 H TYR B 3 2.449 0.394 -2.912 1.00 0.00 H +ATOM 171 CA TYR B 3 0.830 1.380 -1.984 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.211 1.341 -2.170 1.00 0.00 H +ATOM 173 CB TYR B 3 1.101 0.931 -0.545 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.816 -0.094 -0.521 1.00 0.00 H +ATOM 175 HB3 TYR B 3 2.201 0.973 -0.441 1.00 0.00 H +ATOM 176 CG TYR B 3 0.563 1.568 0.768 1.00 0.00 C +ATOM 177 CD1 TYR B 3 0.216 0.721 1.917 1.00 0.00 C +ATOM 178 HD1 TYR B 3 0.360 -0.355 1.876 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -0.147 1.255 3.136 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -0.341 0.570 3.946 1.00 0.00 H +ATOM 181 CZ TYR B 3 -0.046 2.628 3.356 1.00 0.00 C +ATOM 182 OH TYR B 3 -0.130 3.023 4.659 1.00 0.00 O +ATOM 183 HH TYR B 3 -0.543 2.286 5.140 1.00 0.00 H +ATOM 184 CE2 TYR B 3 0.319 3.481 2.325 1.00 0.00 C +ATOM 185 HE2 TYR B 3 0.415 4.556 2.592 1.00 0.00 H +ATOM 186 CD2 TYR B 3 0.574 2.936 1.036 1.00 0.00 C +ATOM 187 HD2 TYR B 3 0.999 3.567 0.253 1.00 0.00 H +ATOM 188 C TYR B 3 1.188 2.903 -2.161 1.00 0.00 C +ATOM 189 O TYR B 3 0.328 3.720 -2.049 1.00 0.00 O +ATOM 190 N TYR B 4 2.401 3.395 -2.484 1.00 0.00 N +ATOM 191 H TYR B 4 2.400 4.422 -2.423 1.00 0.00 H +ATOM 192 CA TYR B 4 3.635 2.827 -3.018 1.00 0.00 C +ATOM 193 HA TYR B 4 3.607 1.757 -2.887 1.00 0.00 H +ATOM 194 CB TYR B 4 3.677 2.882 -4.566 1.00 0.00 C +ATOM 195 HB2 TYR B 4 3.878 3.897 -4.911 1.00 0.00 H +ATOM 196 HB3 TYR B 4 4.496 2.255 -4.867 1.00 0.00 H +ATOM 197 CG TYR B 4 2.399 2.399 -5.218 1.00 0.00 C +ATOM 198 CD1 TYR B 4 1.262 3.274 -5.193 1.00 0.00 C +ATOM 199 HD1 TYR B 4 1.388 4.272 -4.775 1.00 0.00 H +ATOM 200 CE1 TYR B 4 0.020 2.802 -5.631 1.00 0.00 C +ATOM 201 HE1 TYR B 4 -0.824 3.527 -5.708 1.00 0.00 H +ATOM 202 CZ TYR B 4 -0.130 1.517 -6.064 1.00 0.00 C +ATOM 203 OH TYR B 4 -1.334 1.010 -6.351 1.00 0.00 O +ATOM 204 HH TYR B 4 -2.007 1.662 -6.262 1.00 0.00 H +ATOM 205 CE2 TYR B 4 0.972 0.622 -6.088 1.00 0.00 C +ATOM 206 HE2 TYR B 4 0.829 -0.427 -6.543 1.00 0.00 H +ATOM 207 CD2 TYR B 4 2.264 1.064 -5.709 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.170 0.395 -5.755 1.00 0.00 H +ATOM 209 C TYR B 4 4.903 3.356 -2.312 1.00 0.00 C +ATOM 210 O TYR B 4 5.996 2.901 -2.609 1.00 0.00 O +ATOM 211 N TYR B 5 4.734 4.285 -1.337 1.00 0.00 N +ATOM 212 H TYR B 5 3.763 4.521 -1.211 1.00 0.00 H +ATOM 213 CA TYR B 5 5.448 4.295 -0.041 1.00 0.00 C +ATOM 214 HA TYR B 5 6.483 4.042 -0.185 1.00 0.00 H +ATOM 215 CB TYR B 5 5.399 5.682 0.568 1.00 0.00 C +ATOM 216 HB2 TYR B 5 5.430 5.637 1.654 1.00 0.00 H +ATOM 217 HB3 TYR B 5 6.296 6.262 0.147 1.00 0.00 H +ATOM 218 CG TYR B 5 4.092 6.375 0.155 1.00 0.00 C +ATOM 219 CD1 TYR B 5 4.051 7.206 -0.986 1.00 0.00 C +ATOM 220 HD1 TYR B 5 5.061 7.318 -1.505 1.00 0.00 H +ATOM 221 CE1 TYR B 5 2.853 7.763 -1.460 1.00 0.00 C +ATOM 222 HE1 TYR B 5 2.738 8.321 -2.358 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.714 7.399 -0.756 1.00 0.00 C +ATOM 224 OH TYR B 5 0.526 7.874 -1.226 1.00 0.00 O +ATOM 225 HH TYR B 5 -0.103 7.342 -0.792 1.00 0.00 H +ATOM 226 CE2 TYR B 5 1.691 6.560 0.362 1.00 0.00 C +ATOM 227 HE2 TYR B 5 0.762 6.322 0.842 1.00 0.00 H +ATOM 228 CD2 TYR B 5 2.907 6.022 0.809 1.00 0.00 C +ATOM 229 HD2 TYR B 5 2.915 5.282 1.632 1.00 0.00 H +ATOM 230 C TYR B 5 4.798 3.172 0.792 1.00 0.00 C +ATOM 231 O TYR B 5 5.309 2.742 1.839 1.00 0.00 O +ATOM 232 OXT TYR B 5 3.652 2.735 0.484 1.00 0.00 O TER 233 TYR B 5 -ATOM 234 N VAL C 1 2.056 -5.660 -0.670 1.00 0.00 N -ATOM 235 H VAL C 1 2.209 -5.071 -1.479 1.00 0.00 H -ATOM 236 H2 VAL C 1 1.201 -5.120 -0.227 1.00 0.00 H -ATOM 237 H3 VAL C 1 1.899 -6.471 -0.972 1.00 0.00 H -ATOM 238 CA VAL C 1 3.209 -5.738 0.171 1.00 0.00 C -ATOM 239 HA VAL C 1 3.530 -4.654 0.444 1.00 0.00 H -ATOM 240 CB VAL C 1 2.930 -6.467 1.518 1.00 0.00 C -ATOM 241 HB VAL C 1 2.168 -5.831 1.773 1.00 0.00 H -ATOM 242 CG1 VAL C 1 2.713 -7.881 1.344 1.00 0.00 C -ATOM 243 HG11 VAL C 1 3.635 -8.507 1.171 1.00 0.00 H -ATOM 244 HG12 VAL C 1 2.245 -8.388 2.229 1.00 0.00 H -ATOM 245 HG13 VAL C 1 2.164 -8.119 0.435 1.00 0.00 H -ATOM 246 CG2 VAL C 1 4.117 -6.190 2.531 1.00 0.00 C -ATOM 247 HG21 VAL C 1 4.375 -5.125 2.724 1.00 0.00 H -ATOM 248 HG22 VAL C 1 3.746 -6.599 3.424 1.00 0.00 H -ATOM 249 HG23 VAL C 1 5.000 -6.682 2.321 1.00 0.00 H -ATOM 250 C VAL C 1 4.468 -6.122 -0.674 1.00 0.00 C -ATOM 251 O VAL C 1 5.162 -7.055 -0.226 1.00 0.00 O -ATOM 252 N VAL C 2 4.926 -5.358 -1.670 1.00 0.00 N -ATOM 253 H VAL C 2 4.218 -4.866 -2.282 1.00 0.00 H -ATOM 254 CA VAL C 2 6.235 -4.854 -1.797 1.00 0.00 C -ATOM 255 HA VAL C 2 7.084 -5.463 -1.262 1.00 0.00 H -ATOM 256 CB VAL C 2 6.640 -4.617 -3.304 1.00 0.00 C -ATOM 257 HB VAL C 2 6.456 -5.587 -3.773 1.00 0.00 H -ATOM 258 CG1 VAL C 2 6.076 -3.405 -4.061 1.00 0.00 C -ATOM 259 HG11 VAL C 2 6.677 -2.538 -3.787 1.00 0.00 H -ATOM 260 HG12 VAL C 2 6.083 -3.573 -5.126 1.00 0.00 H -ATOM 261 HG13 VAL C 2 5.106 -3.351 -3.678 1.00 0.00 H -ATOM 262 CG2 VAL C 2 8.217 -4.650 -3.416 1.00 0.00 C -ATOM 263 HG21 VAL C 2 8.675 -5.695 -3.161 1.00 0.00 H -ATOM 264 HG22 VAL C 2 8.585 -4.521 -4.300 1.00 0.00 H -ATOM 265 HG23 VAL C 2 8.636 -3.794 -3.030 1.00 0.00 H -ATOM 266 C VAL C 2 6.325 -3.589 -0.916 1.00 0.00 C -ATOM 267 O VAL C 2 5.907 -3.634 0.200 1.00 0.00 O -ATOM 268 N VAL C 3 6.934 -2.481 -1.348 1.00 0.00 N -ATOM 269 H VAL C 3 7.341 -2.399 -2.196 1.00 0.00 H -ATOM 270 CA VAL C 3 6.847 -1.186 -0.539 1.00 0.00 C -ATOM 271 HA VAL C 3 6.026 -1.191 0.103 1.00 0.00 H -ATOM 272 CB VAL C 3 8.176 -0.908 0.251 1.00 0.00 C -ATOM 273 HB VAL C 3 8.464 -1.832 0.604 1.00 0.00 H -ATOM 274 CG1 VAL C 3 9.312 -0.464 -0.733 1.00 0.00 C -ATOM 275 HG11 VAL C 3 8.992 0.588 -0.924 1.00 0.00 H -ATOM 276 HG12 VAL C 3 10.348 -0.395 -0.205 1.00 0.00 H -ATOM 277 HG13 VAL C 3 9.303 -1.191 -1.698 1.00 0.00 H -ATOM 278 CG2 VAL C 3 8.114 -0.045 1.405 1.00 0.00 C -ATOM 279 HG21 VAL C 3 7.296 -0.396 2.120 1.00 0.00 H -ATOM 280 HG22 VAL C 3 8.986 0.157 1.991 1.00 0.00 H -ATOM 281 HG23 VAL C 3 7.971 0.945 0.893 1.00 0.00 H -ATOM 282 C VAL C 3 6.603 0.037 -1.443 1.00 0.00 C -ATOM 283 O VAL C 3 6.734 -0.120 -2.701 1.00 0.00 O -ATOM 284 N VAL C 4 6.086 1.142 -0.931 1.00 0.00 N -ATOM 285 H VAL C 4 5.861 0.929 0.000 1.00 0.00 H -ATOM 286 CA VAL C 4 5.961 2.351 -1.743 1.00 0.00 C -ATOM 287 HA VAL C 4 6.421 2.230 -2.708 1.00 0.00 H -ATOM 288 CB VAL C 4 4.504 2.689 -2.159 1.00 0.00 C -ATOM 289 HB VAL C 4 4.180 1.673 -2.369 1.00 0.00 H -ATOM 290 CG1 VAL C 4 3.514 3.321 -1.220 1.00 0.00 C -ATOM 291 HG11 VAL C 4 4.023 4.060 -0.773 1.00 0.00 H -ATOM 292 HG12 VAL C 4 2.576 3.591 -1.722 1.00 0.00 H -ATOM 293 HG13 VAL C 4 3.300 2.591 -0.482 1.00 0.00 H -ATOM 294 CG2 VAL C 4 4.352 3.367 -3.586 1.00 0.00 C -ATOM 295 HG21 VAL C 4 4.671 2.624 -4.152 1.00 0.00 H -ATOM 296 HG22 VAL C 4 3.452 3.822 -3.669 1.00 0.00 H -ATOM 297 HG23 VAL C 4 4.915 4.295 -3.258 1.00 0.00 H -ATOM 298 C VAL C 4 6.547 3.677 -0.951 1.00 0.00 C -ATOM 299 O VAL C 4 6.194 4.835 -1.449 1.00 0.00 O -ATOM 300 N VAL C 5 7.294 3.510 0.099 1.00 0.00 N -ATOM 301 H VAL C 5 7.458 2.496 0.357 1.00 0.00 H -ATOM 302 CA VAL C 5 8.078 4.530 0.744 1.00 0.00 C -ATOM 303 HA VAL C 5 7.942 5.461 0.112 1.00 0.00 H -ATOM 304 CB VAL C 5 7.423 4.837 2.114 1.00 0.00 C -ATOM 305 HB VAL C 5 6.328 4.967 1.825 1.00 0.00 H -ATOM 306 CG1 VAL C 5 7.640 3.694 3.092 1.00 0.00 C -ATOM 307 HG11 VAL C 5 8.658 3.456 3.322 1.00 0.00 H -ATOM 308 HG12 VAL C 5 6.960 3.742 3.978 1.00 0.00 H -ATOM 309 HG13 VAL C 5 7.538 2.634 2.733 1.00 0.00 H -ATOM 310 CG2 VAL C 5 7.854 6.146 2.803 1.00 0.00 C -ATOM 311 HG21 VAL C 5 7.680 6.960 2.061 1.00 0.00 H -ATOM 312 HG22 VAL C 5 7.196 6.360 3.726 1.00 0.00 H -ATOM 313 HG23 VAL C 5 8.852 6.010 3.243 1.00 0.00 H -ATOM 314 C VAL C 5 9.553 4.106 0.886 1.00 0.00 C -ATOM 315 O VAL C 5 9.926 2.947 0.572 1.00 0.00 O -ATOM 316 OXT VAL C 5 10.263 5.060 1.175 1.00 0.00 O +ATOM 234 N VAL C 1 2.909 1.685 2.891 1.00 0.00 N +ATOM 235 H VAL C 1 3.497 1.947 2.141 1.00 0.00 H +ATOM 236 H2 VAL C 1 2.798 2.345 3.636 1.00 0.00 H +ATOM 237 H3 VAL C 1 1.983 1.514 2.509 1.00 0.00 H +ATOM 238 CA VAL C 1 3.407 0.342 3.325 1.00 0.00 C +ATOM 239 HA VAL C 1 4.399 0.530 3.728 1.00 0.00 H +ATOM 240 CB VAL C 1 2.587 -0.309 4.469 1.00 0.00 C +ATOM 241 HB VAL C 1 1.581 -0.582 4.178 1.00 0.00 H +ATOM 242 CG1 VAL C 1 3.277 -1.599 5.002 1.00 0.00 C +ATOM 243 HG11 VAL C 1 4.256 -1.355 5.311 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.706 -1.935 5.857 1.00 0.00 H +ATOM 245 HG13 VAL C 1 3.312 -2.427 4.320 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.494 0.633 5.673 1.00 0.00 C +ATOM 247 HG21 VAL C 1 2.028 1.554 5.282 1.00 0.00 H +ATOM 248 HG22 VAL C 1 1.883 0.097 6.440 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.480 0.899 6.058 1.00 0.00 H +ATOM 250 C VAL C 1 3.417 -0.506 2.060 1.00 0.00 C +ATOM 251 O VAL C 1 2.587 -1.423 1.943 1.00 0.00 O +ATOM 252 N VAL C 2 4.290 -0.161 1.125 1.00 0.00 N +ATOM 253 H VAL C 2 4.895 0.658 1.272 1.00 0.00 H +ATOM 254 CA VAL C 2 4.431 -0.838 -0.181 1.00 0.00 C +ATOM 255 HA VAL C 2 3.449 -0.919 -0.599 1.00 0.00 H +ATOM 256 CB VAL C 2 5.282 -0.023 -1.179 1.00 0.00 C +ATOM 257 HB VAL C 2 4.787 0.934 -1.255 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.657 0.372 -0.506 1.00 0.00 C +ATOM 259 HG11 VAL C 2 7.059 -0.364 0.148 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.383 0.815 -1.195 1.00 0.00 H +ATOM 261 HG13 VAL C 2 6.487 1.176 0.224 1.00 0.00 H +ATOM 262 CG2 VAL C 2 5.415 -0.605 -2.638 1.00 0.00 C +ATOM 263 HG21 VAL C 2 4.414 -0.917 -3.009 1.00 0.00 H +ATOM 264 HG22 VAL C 2 5.737 0.212 -3.306 1.00 0.00 H +ATOM 265 HG23 VAL C 2 6.066 -1.420 -2.693 1.00 0.00 H +ATOM 266 C VAL C 2 4.825 -2.325 -0.050 1.00 0.00 C +ATOM 267 O VAL C 2 5.384 -2.714 0.945 1.00 0.00 O +ATOM 268 N VAL C 3 4.520 -3.154 -1.051 1.00 0.00 N +ATOM 269 H VAL C 3 4.056 -2.739 -1.849 1.00 0.00 H +ATOM 270 CA VAL C 3 4.668 -4.649 -1.045 1.00 0.00 C +ATOM 271 HA VAL C 3 4.238 -4.963 -0.091 1.00 0.00 H +ATOM 272 CB VAL C 3 3.769 -5.211 -2.161 1.00 0.00 C +ATOM 273 HB VAL C 3 2.801 -4.736 -2.023 1.00 0.00 H +ATOM 274 CG1 VAL C 3 4.108 -4.813 -3.647 1.00 0.00 C +ATOM 275 HG11 VAL C 3 5.200 -4.816 -3.851 1.00 0.00 H +ATOM 276 HG12 VAL C 3 3.655 -5.544 -4.312 1.00 0.00 H +ATOM 277 HG13 VAL C 3 3.863 -3.773 -3.932 1.00 0.00 H +ATOM 278 CG2 VAL C 3 3.612 -6.709 -2.112 1.00 0.00 C +ATOM 279 HG21 VAL C 3 3.347 -7.006 -1.094 1.00 0.00 H +ATOM 280 HG22 VAL C 3 2.817 -7.088 -2.785 1.00 0.00 H +ATOM 281 HG23 VAL C 3 4.602 -7.133 -2.333 1.00 0.00 H +ATOM 282 C VAL C 3 6.155 -5.212 -0.900 1.00 0.00 C +ATOM 283 O VAL C 3 6.686 -5.941 -1.717 1.00 0.00 O +ATOM 284 N VAL C 4 6.773 -4.780 0.185 1.00 0.00 N +ATOM 285 H VAL C 4 6.229 -4.158 0.734 1.00 0.00 H +ATOM 286 CA VAL C 4 8.217 -4.939 0.551 1.00 0.00 C +ATOM 287 HA VAL C 4 8.481 -6.044 0.504 1.00 0.00 H +ATOM 288 CB VAL C 4 9.073 -4.213 -0.517 1.00 0.00 C +ATOM 289 HB VAL C 4 8.612 -4.301 -1.544 1.00 0.00 H +ATOM 290 CG1 VAL C 4 9.042 -2.659 -0.369 1.00 0.00 C +ATOM 291 HG11 VAL C 4 9.544 -2.453 0.599 1.00 0.00 H +ATOM 292 HG12 VAL C 4 9.528 -2.230 -1.197 1.00 0.00 H +ATOM 293 HG13 VAL C 4 8.001 -2.273 -0.391 1.00 0.00 H +ATOM 294 CG2 VAL C 4 10.468 -4.808 -0.668 1.00 0.00 C +ATOM 295 HG21 VAL C 4 10.426 -5.837 -0.884 1.00 0.00 H +ATOM 296 HG22 VAL C 4 11.032 -4.309 -1.476 1.00 0.00 H +ATOM 297 HG23 VAL C 4 11.039 -4.652 0.254 1.00 0.00 H +ATOM 298 C VAL C 4 8.503 -4.493 2.009 1.00 0.00 C +ATOM 299 O VAL C 4 9.674 -4.488 2.407 1.00 0.00 O +ATOM 300 N VAL C 5 7.475 -4.218 2.814 1.00 0.00 N +ATOM 301 H VAL C 5 6.561 -4.415 2.504 1.00 0.00 H +ATOM 302 CA VAL C 5 7.500 -3.740 4.166 1.00 0.00 C +ATOM 303 HA VAL C 5 8.319 -4.145 4.706 1.00 0.00 H +ATOM 304 CB VAL C 5 7.727 -2.238 4.206 1.00 0.00 C +ATOM 305 HB VAL C 5 8.731 -2.062 3.925 1.00 0.00 H +ATOM 306 CG1 VAL C 5 6.748 -1.461 3.269 1.00 0.00 C +ATOM 307 HG11 VAL C 5 5.727 -1.865 3.309 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.723 -0.398 3.583 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.109 -1.599 2.254 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.541 -1.613 5.601 1.00 0.00 C +ATOM 311 HG21 VAL C 5 8.149 -2.205 6.263 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.882 -0.592 5.643 1.00 0.00 H +ATOM 313 HG23 VAL C 5 6.501 -1.701 5.815 1.00 0.00 H +ATOM 314 C VAL C 5 6.288 -4.157 4.853 1.00 0.00 C +ATOM 315 O VAL C 5 5.314 -4.369 4.123 1.00 0.00 O +ATOM 316 OXT VAL C 5 6.255 -4.396 6.113 1.00 0.00 O TER 317 VAL C 5 ENDMDL MODEL 2 -ATOM 1 N TRP A 1 -4.240 0.117 1.552 1.00 0.00 N -ATOM 2 H TRP A 1 -3.532 -0.444 1.815 1.00 0.00 H -ATOM 3 H2 TRP A 1 -4.004 0.985 2.037 1.00 0.00 H -ATOM 4 H3 TRP A 1 -4.247 0.237 0.557 1.00 0.00 H -ATOM 5 CA TRP A 1 -5.509 -0.530 2.013 1.00 0.00 C -ATOM 6 HA TRP A 1 -5.361 -0.868 3.020 1.00 0.00 H -ATOM 7 CB TRP A 1 -6.869 0.255 1.700 1.00 0.00 C -ATOM 8 HB2 TRP A 1 -7.226 -0.000 0.745 1.00 0.00 H -ATOM 9 HB3 TRP A 1 -7.656 -0.205 2.319 1.00 0.00 H -ATOM 10 CG TRP A 1 -6.805 1.724 1.631 1.00 0.00 C -ATOM 11 CD1 TRP A 1 -7.115 2.363 0.507 1.00 0.00 C -ATOM 12 HD1 TRP A 1 -7.259 1.899 -0.432 1.00 0.00 H -ATOM 13 NE1 TRP A 1 -6.861 3.702 0.730 1.00 0.00 N -ATOM 14 HE1 TRP A 1 -6.807 4.468 0.023 1.00 0.00 H -ATOM 15 CE2 TRP A 1 -6.479 3.930 1.944 1.00 0.00 C -ATOM 16 CZ2 TRP A 1 -5.949 5.125 2.509 1.00 0.00 C -ATOM 17 HZ2 TRP A 1 -5.720 5.871 1.802 1.00 0.00 H -ATOM 18 CH2 TRP A 1 -5.535 5.131 3.854 1.00 0.00 C -ATOM 19 HH2 TRP A 1 -5.068 5.998 4.340 1.00 0.00 H -ATOM 20 CZ3 TRP A 1 -5.765 3.908 4.576 1.00 0.00 C -ATOM 21 HZ3 TRP A 1 -5.558 3.863 5.593 1.00 0.00 H -ATOM 22 CE3 TRP A 1 -6.181 2.743 4.007 1.00 0.00 C -ATOM 23 HE3 TRP A 1 -6.363 1.897 4.701 1.00 0.00 H -ATOM 24 CD2 TRP A 1 -6.498 2.688 2.641 1.00 0.00 C -ATOM 25 C TRP A 1 -5.431 -1.890 1.345 1.00 0.00 C -ATOM 26 O TRP A 1 -4.383 -2.451 1.365 1.00 0.00 O -ATOM 27 N TRP A 2 -6.537 -2.463 0.866 1.00 0.00 N -ATOM 28 H TRP A 2 -7.420 -1.993 1.013 1.00 0.00 H -ATOM 29 CA TRP A 2 -6.527 -3.644 -0.028 1.00 0.00 C -ATOM 30 HA TRP A 2 -5.489 -3.797 -0.381 1.00 0.00 H -ATOM 31 CB TRP A 2 -6.763 -4.952 0.747 1.00 0.00 C -ATOM 32 HB2 TRP A 2 -7.637 -5.431 0.455 1.00 0.00 H -ATOM 33 HB3 TRP A 2 -5.939 -5.583 0.441 1.00 0.00 H -ATOM 34 CG TRP A 2 -6.582 -4.917 2.251 1.00 0.00 C -ATOM 35 CD1 TRP A 2 -7.572 -4.723 3.152 1.00 0.00 C -ATOM 36 HD1 TRP A 2 -8.633 -4.667 2.949 1.00 0.00 H -ATOM 37 NE1 TRP A 2 -7.075 -4.653 4.417 1.00 0.00 N -ATOM 38 HE1 TRP A 2 -7.658 -4.627 5.286 1.00 0.00 H -ATOM 39 CE2 TRP A 2 -5.706 -4.823 4.432 1.00 0.00 C -ATOM 40 CZ2 TRP A 2 -4.831 -4.874 5.494 1.00 0.00 C -ATOM 41 HZ2 TRP A 2 -5.104 -4.604 6.444 1.00 0.00 H -ATOM 42 CH2 TRP A 2 -3.421 -4.919 5.164 1.00 0.00 C -ATOM 43 HH2 TRP A 2 -2.708 -4.829 5.986 1.00 0.00 H -ATOM 44 CZ3 TRP A 2 -3.018 -5.118 3.848 1.00 0.00 C -ATOM 45 HZ3 TRP A 2 -1.958 -5.334 3.593 1.00 0.00 H -ATOM 46 CE3 TRP A 2 -4.014 -5.251 2.813 1.00 0.00 C -ATOM 47 HE3 TRP A 2 -3.688 -5.445 1.809 1.00 0.00 H -ATOM 48 CD2 TRP A 2 -5.366 -5.058 3.052 1.00 0.00 C -ATOM 49 C TRP A 2 -7.542 -3.452 -1.080 1.00 0.00 C -ATOM 50 O TRP A 2 -8.724 -3.588 -0.859 1.00 0.00 O -ATOM 51 N TRP A 3 -7.139 -3.201 -2.389 1.00 0.00 N -ATOM 52 H TRP A 3 -7.789 -3.498 -3.092 1.00 0.00 H -ATOM 53 CA TRP A 3 -6.544 -1.954 -2.843 1.00 0.00 C -ATOM 54 HA TRP A 3 -6.137 -2.146 -3.798 1.00 0.00 H -ATOM 55 CB TRP A 3 -7.681 -0.929 -2.980 1.00 0.00 C -ATOM 56 HB2 TRP A 3 -8.508 -1.469 -3.551 1.00 0.00 H -ATOM 57 HB3 TRP A 3 -8.112 -0.724 -1.981 1.00 0.00 H -ATOM 58 CG TRP A 3 -7.534 0.380 -3.677 1.00 0.00 C -ATOM 59 CD1 TRP A 3 -7.812 1.589 -3.228 1.00 0.00 C -ATOM 60 HD1 TRP A 3 -8.220 1.880 -2.278 1.00 0.00 H -ATOM 61 NE1 TRP A 3 -7.302 2.530 -4.094 1.00 0.00 N -ATOM 62 HE1 TRP A 3 -7.151 3.496 -3.930 1.00 0.00 H -ATOM 63 CE2 TRP A 3 -6.720 2.002 -5.200 1.00 0.00 C -ATOM 64 CZ2 TRP A 3 -5.916 2.408 -6.292 1.00 0.00 C -ATOM 65 HZ2 TRP A 3 -5.523 3.369 -6.401 1.00 0.00 H -ATOM 66 CH2 TRP A 3 -5.212 1.507 -7.103 1.00 0.00 C -ATOM 67 HH2 TRP A 3 -4.384 1.913 -7.746 1.00 0.00 H -ATOM 68 CZ3 TRP A 3 -5.524 0.097 -7.029 1.00 0.00 C -ATOM 69 HZ3 TRP A 3 -5.140 -0.567 -7.711 1.00 0.00 H -ATOM 70 CE3 TRP A 3 -6.324 -0.308 -5.859 1.00 0.00 C -ATOM 71 HE3 TRP A 3 -6.444 -1.363 -5.658 1.00 0.00 H -ATOM 72 CD2 TRP A 3 -6.860 0.614 -4.934 1.00 0.00 C -ATOM 73 C TRP A 3 -5.339 -1.412 -2.057 1.00 0.00 C -ATOM 74 O TRP A 3 -5.485 -0.549 -1.202 1.00 0.00 O -ATOM 75 N TRP A 4 -4.260 -2.116 -2.236 1.00 0.00 N -ATOM 76 H TRP A 4 -4.303 -2.754 -3.094 1.00 0.00 H -ATOM 77 CA TRP A 4 -3.000 -1.855 -1.601 1.00 0.00 C -ATOM 78 HA TRP A 4 -3.246 -1.848 -0.576 1.00 0.00 H -ATOM 79 CB TRP A 4 -1.895 -2.908 -1.980 1.00 0.00 C -ATOM 80 HB2 TRP A 4 -2.265 -3.518 -2.889 1.00 0.00 H -ATOM 81 HB3 TRP A 4 -1.003 -2.425 -2.409 1.00 0.00 H -ATOM 82 CG TRP A 4 -1.637 -4.039 -0.982 1.00 0.00 C -ATOM 83 CD1 TRP A 4 -1.724 -3.909 0.351 1.00 0.00 C -ATOM 84 HD1 TRP A 4 -2.017 -2.938 0.817 1.00 0.00 H -ATOM 85 NE1 TRP A 4 -1.227 -5.060 0.986 1.00 0.00 N -ATOM 86 HE1 TRP A 4 -1.062 -5.211 1.923 1.00 0.00 H -ATOM 87 CE2 TRP A 4 -0.805 -5.987 0.054 1.00 0.00 C -ATOM 88 CZ2 TRP A 4 -0.366 -7.343 0.142 1.00 0.00 C -ATOM 89 HZ2 TRP A 4 -0.272 -7.773 1.081 1.00 0.00 H -ATOM 90 CH2 TRP A 4 -0.048 -8.020 -1.067 1.00 0.00 C -ATOM 91 HH2 TRP A 4 0.435 -9.031 -1.013 1.00 0.00 H -ATOM 92 CZ3 TRP A 4 -0.144 -7.345 -2.334 1.00 0.00 C -ATOM 93 HZ3 TRP A 4 0.063 -7.912 -3.218 1.00 0.00 H -ATOM 94 CE3 TRP A 4 -0.696 -6.035 -2.349 1.00 0.00 C -ATOM 95 HE3 TRP A 4 -0.966 -5.501 -3.260 1.00 0.00 H -ATOM 96 CD2 TRP A 4 -0.995 -5.318 -1.191 1.00 0.00 C -ATOM 97 C TRP A 4 -2.573 -0.359 -1.746 1.00 0.00 C -ATOM 98 O TRP A 4 -2.603 0.261 -0.693 1.00 0.00 O -ATOM 99 N TRP A 5 -2.187 0.119 -2.952 1.00 0.00 N -ATOM 100 H TRP A 5 -1.707 1.000 -2.875 1.00 0.00 H -ATOM 101 CA TRP A 5 -2.683 -0.213 -4.282 1.00 0.00 C -ATOM 102 HA TRP A 5 -3.812 -0.229 -4.433 1.00 0.00 H -ATOM 103 CB TRP A 5 -2.075 0.802 -5.235 1.00 0.00 C -ATOM 104 HB2 TRP A 5 -1.004 0.744 -5.349 1.00 0.00 H -ATOM 105 HB3 TRP A 5 -2.582 0.679 -6.108 1.00 0.00 H -ATOM 106 CG TRP A 5 -2.289 2.236 -4.862 1.00 0.00 C -ATOM 107 CD1 TRP A 5 -3.446 2.765 -4.258 1.00 0.00 C -ATOM 108 HD1 TRP A 5 -4.363 2.123 -4.014 1.00 0.00 H -ATOM 109 NE1 TRP A 5 -3.356 4.120 -4.164 1.00 0.00 N -ATOM 110 HE1 TRP A 5 -4.176 4.707 -3.960 1.00 0.00 H -ATOM 111 CE2 TRP A 5 -2.170 4.572 -4.563 1.00 0.00 C -ATOM 112 CZ2 TRP A 5 -1.617 5.872 -4.759 1.00 0.00 C -ATOM 113 HZ2 TRP A 5 -2.217 6.801 -4.507 1.00 0.00 H -ATOM 114 CH2 TRP A 5 -0.318 6.017 -5.265 1.00 0.00 C -ATOM 115 HH2 TRP A 5 0.046 7.006 -5.363 1.00 0.00 H -ATOM 116 CZ3 TRP A 5 0.467 4.910 -5.463 1.00 0.00 C -ATOM 117 HZ3 TRP A 5 1.473 4.989 -5.883 1.00 0.00 H -ATOM 118 CE3 TRP A 5 -0.038 3.632 -5.259 1.00 0.00 C -ATOM 119 HE3 TRP A 5 0.573 2.713 -5.472 1.00 0.00 H -ATOM 120 CD2 TRP A 5 -1.409 3.413 -5.000 1.00 0.00 C -ATOM 121 C TRP A 5 -2.503 -1.666 -4.850 1.00 0.00 C -ATOM 122 O TRP A 5 -1.444 -2.112 -5.337 1.00 0.00 O -ATOM 123 OXT TRP A 5 -3.568 -2.327 -4.849 1.00 0.00 O +ATOM 1 N TRP A 1 -0.778 -6.470 2.738 1.00 0.00 N +ATOM 2 H TRP A 1 -0.176 -5.664 2.620 1.00 0.00 H +ATOM 3 H2 TRP A 1 -0.503 -7.116 2.025 1.00 0.00 H +ATOM 4 H3 TRP A 1 -0.638 -6.798 3.685 1.00 0.00 H +ATOM 5 CA TRP A 1 -2.127 -6.066 2.468 1.00 0.00 C +ATOM 6 HA TRP A 1 -2.165 -5.654 1.470 1.00 0.00 H +ATOM 7 CB TRP A 1 -3.154 -7.185 2.496 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -2.875 -8.003 1.809 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -3.252 -7.560 3.537 1.00 0.00 H +ATOM 10 CG TRP A 1 -4.495 -6.701 2.023 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -5.523 -6.296 2.813 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -5.568 -6.278 3.898 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.521 -5.757 2.057 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -7.309 -5.390 2.534 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.285 -5.798 0.709 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -7.037 -5.460 -0.429 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -8.010 -4.965 -0.247 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.500 -5.785 -1.696 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -7.013 -5.391 -2.620 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.255 -6.433 -1.779 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -4.744 -6.511 -2.731 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -4.513 -6.729 -0.610 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -3.487 -7.057 -0.736 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -4.988 -6.420 0.666 1.00 0.00 C +ATOM 25 C TRP A 1 -2.660 -4.917 3.267 1.00 0.00 C +ATOM 26 O TRP A 1 -2.456 -4.793 4.459 1.00 0.00 O +ATOM 27 N TRP A 2 -3.327 -3.989 2.572 1.00 0.00 N +ATOM 28 H TRP A 2 -3.502 -4.223 1.634 1.00 0.00 H +ATOM 29 CA TRP A 2 -3.697 -2.616 2.891 1.00 0.00 C +ATOM 30 HA TRP A 2 -4.293 -2.653 3.798 1.00 0.00 H +ATOM 31 CB TRP A 2 -2.361 -1.875 3.168 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -2.524 -0.793 3.150 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -2.026 -2.125 4.136 1.00 0.00 H +ATOM 34 CG TRP A 2 -1.205 -2.214 2.241 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -1.247 -2.279 0.925 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -2.074 -2.082 0.271 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -0.084 -2.865 0.427 1.00 0.00 N +ATOM 38 HE1 TRP A 2 0.014 -3.121 -0.555 1.00 0.00 H +ATOM 39 CE2 TRP A 2 0.657 -3.375 1.448 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 1.742 -4.267 1.358 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 2.172 -4.502 0.394 1.00 0.00 H +ATOM 42 CH2 TRP A 2 2.151 -4.776 2.581 1.00 0.00 C +ATOM 43 HH2 TRP A 2 3.040 -5.447 2.578 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 1.563 -4.471 3.775 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 2.088 -4.890 4.691 1.00 0.00 H +ATOM 46 CE3 TRP A 2 0.433 -3.572 3.824 1.00 0.00 C +ATOM 47 HE3 TRP A 2 -0.074 -3.299 4.776 1.00 0.00 H +ATOM 48 CD2 TRP A 2 -0.053 -3.003 2.625 1.00 0.00 C +ATOM 49 C TRP A 2 -4.507 -2.043 1.701 1.00 0.00 C +ATOM 50 O TRP A 2 -4.536 -2.759 0.738 1.00 0.00 O +ATOM 51 N TRP A 3 -5.032 -0.825 1.767 1.00 0.00 N +ATOM 52 H TRP A 3 -4.895 -0.284 2.674 1.00 0.00 H +ATOM 53 CA TRP A 3 -5.593 -0.264 0.512 1.00 0.00 C +ATOM 54 HA TRP A 3 -4.990 -0.642 -0.297 1.00 0.00 H +ATOM 55 CB TRP A 3 -7.062 -0.865 0.333 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -7.067 -1.962 0.580 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.797 -0.420 1.014 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.356 -0.646 -1.119 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.120 0.340 -1.682 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.536 1.146 -1.155 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.980 0.377 -3.048 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -8.185 1.283 -3.542 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.186 -0.678 -3.452 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.758 -1.153 -4.668 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -7.065 -0.591 -5.526 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -6.014 -2.383 -4.816 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.822 -2.856 -5.777 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.632 -3.049 -3.626 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -5.183 -4.032 -3.698 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -5.993 -2.489 -2.400 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -5.688 -2.938 -1.489 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.808 -1.362 -2.244 1.00 0.00 C +ATOM 73 C TRP A 3 -5.699 1.264 0.192 1.00 0.00 C +ATOM 74 O TRP A 3 -5.508 1.674 -0.967 1.00 0.00 O +ATOM 75 N TRP A 4 -6.022 2.141 1.167 1.00 0.00 N +ATOM 76 H TRP A 4 -5.847 1.803 2.127 1.00 0.00 H +ATOM 77 CA TRP A 4 -6.985 3.231 1.094 1.00 0.00 C +ATOM 78 HA TRP A 4 -7.941 2.644 1.173 1.00 0.00 H +ATOM 79 CB TRP A 4 -6.907 4.129 2.344 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -7.858 4.620 2.526 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -6.830 3.456 3.212 1.00 0.00 H +ATOM 82 CG TRP A 4 -5.693 5.066 2.445 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -5.430 6.199 1.766 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -6.050 6.547 0.937 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -4.144 6.595 2.011 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -3.654 7.317 1.547 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -3.593 6.013 3.104 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -2.371 6.151 3.722 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -1.588 6.769 3.302 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -2.120 5.418 4.890 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.135 5.385 5.380 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -3.083 4.467 5.317 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -2.829 3.757 6.152 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -4.273 4.316 4.651 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -4.847 3.511 5.058 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -4.623 5.056 3.505 1.00 0.00 C +ATOM 97 C TRP A 4 -7.155 4.158 -0.130 1.00 0.00 C +ATOM 98 O TRP A 4 -8.245 4.725 -0.260 1.00 0.00 O +ATOM 99 N TRP A 5 -6.211 4.294 -1.094 1.00 0.00 N +ATOM 100 H TRP A 5 -5.348 3.803 -1.026 1.00 0.00 H +ATOM 101 CA TRP A 5 -6.538 4.824 -2.419 1.00 0.00 C +ATOM 102 HA TRP A 5 -7.383 5.464 -2.395 1.00 0.00 H +ATOM 103 CB TRP A 5 -5.402 5.735 -3.079 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -4.805 5.124 -3.777 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -5.855 6.477 -3.706 1.00 0.00 H +ATOM 106 CG TRP A 5 -4.340 6.430 -2.277 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -2.971 6.248 -2.428 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -2.443 5.473 -3.052 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.289 7.140 -1.590 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -1.262 7.215 -1.490 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -3.170 7.932 -0.974 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -3.007 9.093 -0.129 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.034 9.591 -0.154 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -4.066 9.824 0.350 1.00 0.00 C +ATOM 115 HH2 TRP A 5 -3.994 10.780 0.859 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 -5.365 9.365 0.104 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 -6.253 9.798 0.517 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -5.540 8.250 -0.764 1.00 0.00 C +ATOM 119 HE3 TRP A 5 -6.511 7.884 -0.961 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -4.467 7.519 -1.329 1.00 0.00 C +ATOM 121 C TRP A 5 -7.122 3.755 -3.443 1.00 0.00 C +ATOM 122 O TRP A 5 -8.332 3.452 -3.329 1.00 0.00 O +ATOM 123 OXT TRP A 5 -6.401 3.187 -4.290 1.00 0.00 O TER 124 TRP A 5 -ATOM 125 N TYR B 1 -0.213 5.394 -0.998 1.00 0.00 N -ATOM 126 H TYR B 1 -0.323 6.239 -0.596 1.00 0.00 H -ATOM 127 H2 TYR B 1 -0.975 5.094 -1.532 1.00 0.00 H -ATOM 128 H3 TYR B 1 0.609 5.451 -1.621 1.00 0.00 H -ATOM 129 CA TYR B 1 -0.240 4.427 0.058 1.00 0.00 C -ATOM 130 HA TYR B 1 0.563 4.583 0.771 1.00 0.00 H -ATOM 131 CB TYR B 1 -1.537 4.576 0.819 1.00 0.00 C -ATOM 132 HB2 TYR B 1 -1.660 3.774 1.552 1.00 0.00 H -ATOM 133 HB3 TYR B 1 -1.472 5.444 1.430 1.00 0.00 H -ATOM 134 CG TYR B 1 -2.792 4.666 0.055 1.00 0.00 C -ATOM 135 CD1 TYR B 1 -3.352 3.398 -0.253 1.00 0.00 C -ATOM 136 HD1 TYR B 1 -2.841 2.457 0.099 1.00 0.00 H -ATOM 137 CE1 TYR B 1 -4.526 3.373 -0.986 1.00 0.00 C -ATOM 138 HE1 TYR B 1 -5.055 2.470 -1.261 1.00 0.00 H -ATOM 139 CZ TYR B 1 -5.089 4.521 -1.416 1.00 0.00 C -ATOM 140 OH TYR B 1 -6.233 4.425 -2.156 1.00 0.00 O -ATOM 141 HH TYR B 1 -6.311 3.625 -2.586 1.00 0.00 H -ATOM 142 CE2 TYR B 1 -4.463 5.801 -1.177 1.00 0.00 C -ATOM 143 HE2 TYR B 1 -4.957 6.724 -1.674 1.00 0.00 H -ATOM 144 CD2 TYR B 1 -3.355 5.877 -0.363 1.00 0.00 C -ATOM 145 HD2 TYR B 1 -2.960 6.898 -0.159 1.00 0.00 H -ATOM 146 C TYR B 1 -0.205 3.060 -0.546 1.00 0.00 C -ATOM 147 O TYR B 1 -0.667 2.980 -1.707 1.00 0.00 O -ATOM 148 N TYR B 2 0.279 1.935 0.028 1.00 0.00 N -ATOM 149 H TYR B 2 0.721 2.056 0.931 1.00 0.00 H -ATOM 150 CA TYR B 2 0.403 0.661 -0.610 1.00 0.00 C -ATOM 151 HA TYR B 2 -0.435 0.648 -1.297 1.00 0.00 H -ATOM 152 CB TYR B 2 1.723 0.617 -1.504 1.00 0.00 C -ATOM 153 HB2 TYR B 2 1.493 1.417 -2.180 1.00 0.00 H -ATOM 154 HB3 TYR B 2 2.572 0.912 -0.834 1.00 0.00 H -ATOM 155 CG TYR B 2 1.952 -0.718 -2.145 1.00 0.00 C -ATOM 156 CD1 TYR B 2 1.193 -1.250 -3.223 1.00 0.00 C -ATOM 157 HD1 TYR B 2 0.407 -0.633 -3.576 1.00 0.00 H -ATOM 158 CE1 TYR B 2 1.438 -2.594 -3.534 1.00 0.00 C -ATOM 159 HE1 TYR B 2 0.766 -2.881 -4.308 1.00 0.00 H -ATOM 160 CZ TYR B 2 2.467 -3.364 -2.928 1.00 0.00 C -ATOM 161 OH TYR B 2 2.636 -4.658 -3.219 1.00 0.00 O -ATOM 162 HH TYR B 2 3.433 -5.106 -2.809 1.00 0.00 H -ATOM 163 CE2 TYR B 2 3.331 -2.722 -1.973 1.00 0.00 C -ATOM 164 HE2 TYR B 2 4.149 -3.174 -1.468 1.00 0.00 H -ATOM 165 CD2 TYR B 2 3.040 -1.434 -1.557 1.00 0.00 C -ATOM 166 HD2 TYR B 2 3.592 -0.897 -0.809 1.00 0.00 H -ATOM 167 C TYR B 2 0.251 -0.593 0.357 1.00 0.00 C -ATOM 168 O TYR B 2 0.252 -1.723 -0.106 1.00 0.00 O -ATOM 169 N TYR B 3 -0.148 -0.455 1.637 1.00 0.00 N -ATOM 170 H TYR B 3 -0.330 -1.393 1.927 1.00 0.00 H -ATOM 171 CA TYR B 3 0.443 0.414 2.683 1.00 0.00 C -ATOM 172 HA TYR B 3 0.089 1.430 2.751 1.00 0.00 H -ATOM 173 CB TYR B 3 0.116 -0.212 4.092 1.00 0.00 C -ATOM 174 HB2 TYR B 3 0.522 0.494 4.821 1.00 0.00 H -ATOM 175 HB3 TYR B 3 0.630 -1.192 4.236 1.00 0.00 H -ATOM 176 CG TYR B 3 -1.400 -0.239 4.433 1.00 0.00 C -ATOM 177 CD1 TYR B 3 -2.104 -1.413 4.251 1.00 0.00 C -ATOM 178 HD1 TYR B 3 -1.657 -2.372 3.958 1.00 0.00 H -ATOM 179 CE1 TYR B 3 -3.448 -1.455 4.506 1.00 0.00 C -ATOM 180 HE1 TYR B 3 -3.960 -2.387 4.343 1.00 0.00 H -ATOM 181 CZ TYR B 3 -4.061 -0.348 5.098 1.00 0.00 C -ATOM 182 OH TYR B 3 -5.406 -0.378 5.247 1.00 0.00 O -ATOM 183 HH TYR B 3 -5.779 -1.172 4.962 1.00 0.00 H -ATOM 184 CE2 TYR B 3 -3.434 0.917 5.102 1.00 0.00 C -ATOM 185 HE2 TYR B 3 -3.961 1.808 5.393 1.00 0.00 H -ATOM 186 CD2 TYR B 3 -2.076 0.959 4.880 1.00 0.00 C -ATOM 187 HD2 TYR B 3 -1.567 1.868 4.987 1.00 0.00 H -ATOM 188 C TYR B 3 2.003 0.425 2.546 1.00 0.00 C -ATOM 189 O TYR B 3 2.638 0.241 1.525 1.00 0.00 O -ATOM 190 N TYR B 4 2.700 0.668 3.649 1.00 0.00 N -ATOM 191 H TYR B 4 2.261 0.926 4.488 1.00 0.00 H -ATOM 192 CA TYR B 4 4.094 0.535 3.754 1.00 0.00 C -ATOM 193 HA TYR B 4 4.383 0.817 4.766 1.00 0.00 H -ATOM 194 CB TYR B 4 4.638 -0.928 3.498 1.00 0.00 C -ATOM 195 HB2 TYR B 4 5.264 -1.020 2.536 1.00 0.00 H -ATOM 196 HB3 TYR B 4 5.312 -1.207 4.287 1.00 0.00 H -ATOM 197 CG TYR B 4 3.594 -2.100 3.460 1.00 0.00 C -ATOM 198 CD1 TYR B 4 3.002 -2.496 2.236 1.00 0.00 C -ATOM 199 HD1 TYR B 4 3.297 -2.065 1.245 1.00 0.00 H -ATOM 200 CE1 TYR B 4 1.745 -3.216 2.261 1.00 0.00 C -ATOM 201 HE1 TYR B 4 1.369 -3.514 1.346 1.00 0.00 H -ATOM 202 CZ TYR B 4 1.387 -3.934 3.449 1.00 0.00 C -ATOM 203 OH TYR B 4 0.322 -4.841 3.396 1.00 0.00 O -ATOM 204 HH TYR B 4 0.215 -5.144 2.467 1.00 0.00 H -ATOM 205 CE2 TYR B 4 2.059 -3.613 4.707 1.00 0.00 C -ATOM 206 HE2 TYR B 4 1.711 -4.173 5.591 1.00 0.00 H -ATOM 207 CD2 TYR B 4 3.113 -2.652 4.642 1.00 0.00 C -ATOM 208 HD2 TYR B 4 3.478 -2.426 5.608 1.00 0.00 H -ATOM 209 C TYR B 4 4.804 1.612 2.798 1.00 0.00 C -ATOM 210 O TYR B 4 5.582 1.271 1.959 1.00 0.00 O -ATOM 211 N TYR B 5 4.343 2.874 2.755 1.00 0.00 N -ATOM 212 H TYR B 5 4.669 3.208 1.886 1.00 0.00 H -ATOM 213 CA TYR B 5 3.310 3.643 3.584 1.00 0.00 C -ATOM 214 HA TYR B 5 3.448 3.234 4.613 1.00 0.00 H -ATOM 215 CB TYR B 5 3.695 5.114 3.722 1.00 0.00 C -ATOM 216 HB2 TYR B 5 3.342 5.383 4.737 1.00 0.00 H -ATOM 217 HB3 TYR B 5 4.761 5.284 3.697 1.00 0.00 H -ATOM 218 CG TYR B 5 2.975 5.924 2.676 1.00 0.00 C -ATOM 219 CD1 TYR B 5 1.686 6.478 2.972 1.00 0.00 C -ATOM 220 HD1 TYR B 5 1.283 6.172 3.881 1.00 0.00 H -ATOM 221 CE1 TYR B 5 0.929 7.138 2.006 1.00 0.00 C -ATOM 222 HE1 TYR B 5 -0.090 7.527 2.273 1.00 0.00 H -ATOM 223 CZ TYR B 5 1.477 7.327 0.714 1.00 0.00 C -ATOM 224 OH TYR B 5 0.616 7.908 -0.217 1.00 0.00 O -ATOM 225 HH TYR B 5 1.008 7.877 -1.075 1.00 0.00 H -ATOM 226 CE2 TYR B 5 2.740 6.691 0.368 1.00 0.00 C -ATOM 227 HE2 TYR B 5 3.125 6.800 -0.618 1.00 0.00 H -ATOM 228 CD2 TYR B 5 3.454 5.989 1.356 1.00 0.00 C -ATOM 229 HD2 TYR B 5 4.357 5.495 1.148 1.00 0.00 H -ATOM 230 C TYR B 5 1.856 3.442 3.030 1.00 0.00 C -ATOM 231 O TYR B 5 0.887 3.395 3.829 1.00 0.00 O -ATOM 232 OXT TYR B 5 1.702 3.172 1.837 1.00 0.00 O +ATOM 125 N TYR B 1 -4.695 1.256 -3.614 1.00 0.00 N +ATOM 126 H TYR B 1 -5.031 0.372 -3.903 1.00 0.00 H +ATOM 127 H2 TYR B 1 -5.297 1.983 -3.974 1.00 0.00 H +ATOM 128 H3 TYR B 1 -4.840 1.251 -2.618 1.00 0.00 H +ATOM 129 CA TYR B 1 -3.257 1.331 -3.878 1.00 0.00 C +ATOM 130 HA TYR B 1 -3.066 1.636 -4.879 1.00 0.00 H +ATOM 131 CB TYR B 1 -2.596 2.422 -2.953 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.561 2.483 -3.295 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -3.015 3.379 -3.188 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.663 2.276 -1.380 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.469 0.983 -0.747 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.226 0.143 -1.299 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -2.519 0.876 0.669 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -2.252 -0.081 1.093 1.00 0.00 H +ATOM 139 CZ TYR B 1 -2.990 1.964 1.465 1.00 0.00 C +ATOM 140 OH TYR B 1 -3.299 1.694 2.769 1.00 0.00 O +ATOM 141 HH TYR B 1 -2.858 0.913 3.034 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -3.198 3.204 0.802 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -3.500 4.045 1.428 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -2.944 3.351 -0.550 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -3.119 4.318 -1.011 1.00 0.00 H +ATOM 146 C TYR B 1 -2.609 -0.033 -3.639 1.00 0.00 C +ATOM 147 O TYR B 1 -3.307 -0.986 -3.271 1.00 0.00 O +ATOM 148 N TYR B 2 -1.276 -0.108 -3.822 1.00 0.00 N +ATOM 149 H TYR B 2 -0.730 0.647 -4.198 1.00 0.00 H +ATOM 150 CA TYR B 2 -0.467 -1.165 -3.214 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.835 -1.288 -2.225 1.00 0.00 H +ATOM 152 CB TYR B 2 -0.698 -2.501 -3.992 1.00 0.00 C +ATOM 153 HB2 TYR B 2 -1.637 -2.458 -4.596 1.00 0.00 H +ATOM 154 HB3 TYR B 2 0.090 -2.548 -4.742 1.00 0.00 H +ATOM 155 CG TYR B 2 -0.735 -3.684 -3.012 1.00 0.00 C +ATOM 156 CD1 TYR B 2 0.220 -4.721 -3.061 1.00 0.00 C +ATOM 157 HD1 TYR B 2 1.015 -4.671 -3.846 1.00 0.00 H +ATOM 158 CE1 TYR B 2 0.203 -5.712 -2.148 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.950 -6.502 -2.047 1.00 0.00 H +ATOM 160 CZ TYR B 2 -0.811 -5.791 -1.147 1.00 0.00 C +ATOM 161 OH TYR B 2 -0.687 -6.765 -0.156 1.00 0.00 O +ATOM 162 HH TYR B 2 0.230 -6.951 -0.096 1.00 0.00 H +ATOM 163 CE2 TYR B 2 -1.863 -4.862 -1.195 1.00 0.00 C +ATOM 164 HE2 TYR B 2 -2.732 -4.949 -0.594 1.00 0.00 H +ATOM 165 CD2 TYR B 2 -1.777 -3.792 -2.097 1.00 0.00 C +ATOM 166 HD2 TYR B 2 -2.594 -3.071 -2.120 1.00 0.00 H +ATOM 167 C TYR B 2 1.054 -0.863 -3.166 1.00 0.00 C +ATOM 168 O TYR B 2 1.873 -1.811 -3.443 1.00 0.00 O +ATOM 169 N TYR B 3 1.535 0.333 -2.824 1.00 0.00 N +ATOM 170 H TYR B 3 2.393 0.655 -3.269 1.00 0.00 H +ATOM 171 CA TYR B 3 0.899 1.390 -1.915 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.168 1.279 -1.934 1.00 0.00 H +ATOM 173 CB TYR B 3 1.339 1.053 -0.501 1.00 0.00 C +ATOM 174 HB2 TYR B 3 1.291 0.021 -0.327 1.00 0.00 H +ATOM 175 HB3 TYR B 3 2.369 1.395 -0.485 1.00 0.00 H +ATOM 176 CG TYR B 3 0.603 1.744 0.719 1.00 0.00 C +ATOM 177 CD1 TYR B 3 0.197 0.863 1.700 1.00 0.00 C +ATOM 178 HD1 TYR B 3 0.238 -0.179 1.515 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -0.056 1.347 2.983 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -0.266 0.734 3.819 1.00 0.00 H +ATOM 181 CZ TYR B 3 -0.013 2.742 3.223 1.00 0.00 C +ATOM 182 OH TYR B 3 -0.043 3.166 4.511 1.00 0.00 O +ATOM 183 HH TYR B 3 -0.303 2.501 5.149 1.00 0.00 H +ATOM 184 CE2 TYR B 3 0.101 3.656 2.155 1.00 0.00 C +ATOM 185 HE2 TYR B 3 0.126 4.731 2.311 1.00 0.00 H +ATOM 186 CD2 TYR B 3 0.501 3.174 0.928 1.00 0.00 C +ATOM 187 HD2 TYR B 3 0.664 3.929 0.187 1.00 0.00 H +ATOM 188 C TYR B 3 1.189 2.871 -2.222 1.00 0.00 C +ATOM 189 O TYR B 3 0.213 3.644 -2.411 1.00 0.00 O +ATOM 190 N TYR B 4 2.395 3.389 -2.496 1.00 0.00 N +ATOM 191 H TYR B 4 2.262 4.372 -2.753 1.00 0.00 H +ATOM 192 CA TYR B 4 3.592 2.747 -3.065 1.00 0.00 C +ATOM 193 HA TYR B 4 3.554 1.655 -2.926 1.00 0.00 H +ATOM 194 CB TYR B 4 3.585 3.048 -4.514 1.00 0.00 C +ATOM 195 HB2 TYR B 4 3.757 4.117 -4.617 1.00 0.00 H +ATOM 196 HB3 TYR B 4 4.447 2.550 -4.927 1.00 0.00 H +ATOM 197 CG TYR B 4 2.338 2.585 -5.271 1.00 0.00 C +ATOM 198 CD1 TYR B 4 1.234 3.443 -5.478 1.00 0.00 C +ATOM 199 HD1 TYR B 4 1.221 4.471 -5.240 1.00 0.00 H +ATOM 200 CE1 TYR B 4 0.007 2.902 -5.918 1.00 0.00 C +ATOM 201 HE1 TYR B 4 -0.758 3.586 -6.032 1.00 0.00 H +ATOM 202 CZ TYR B 4 -0.165 1.564 -6.183 1.00 0.00 C +ATOM 203 OH TYR B 4 -1.405 1.100 -6.424 1.00 0.00 O +ATOM 204 HH TYR B 4 -2.098 1.739 -6.260 1.00 0.00 H +ATOM 205 CE2 TYR B 4 0.964 0.730 -6.062 1.00 0.00 C +ATOM 206 HE2 TYR B 4 0.856 -0.339 -6.259 1.00 0.00 H +ATOM 207 CD2 TYR B 4 2.194 1.201 -5.572 1.00 0.00 C +ATOM 208 HD2 TYR B 4 2.990 0.468 -5.537 1.00 0.00 H +ATOM 209 C TYR B 4 4.850 3.291 -2.409 1.00 0.00 C +ATOM 210 O TYR B 4 5.908 2.863 -2.867 1.00 0.00 O +ATOM 211 N TYR B 5 4.718 4.098 -1.378 1.00 0.00 N +ATOM 212 H TYR B 5 3.808 4.436 -1.140 1.00 0.00 H +ATOM 213 CA TYR B 5 5.517 4.137 -0.129 1.00 0.00 C +ATOM 214 HA TYR B 5 6.569 3.831 -0.259 1.00 0.00 H +ATOM 215 CB TYR B 5 5.391 5.570 0.469 1.00 0.00 C +ATOM 216 HB2 TYR B 5 5.431 5.460 1.577 1.00 0.00 H +ATOM 217 HB3 TYR B 5 6.278 6.137 0.206 1.00 0.00 H +ATOM 218 CG TYR B 5 4.085 6.300 0.041 1.00 0.00 C +ATOM 219 CD1 TYR B 5 4.059 7.188 -1.073 1.00 0.00 C +ATOM 220 HD1 TYR B 5 4.998 7.290 -1.599 1.00 0.00 H +ATOM 221 CE1 TYR B 5 2.908 7.933 -1.493 1.00 0.00 C +ATOM 222 HE1 TYR B 5 2.904 8.642 -2.256 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.721 7.655 -0.863 1.00 0.00 C +ATOM 224 OH TYR B 5 0.570 8.122 -1.382 1.00 0.00 O +ATOM 225 HH TYR B 5 -0.240 7.690 -1.201 1.00 0.00 H +ATOM 226 CE2 TYR B 5 1.666 6.777 0.236 1.00 0.00 C +ATOM 227 HE2 TYR B 5 0.662 6.635 0.756 1.00 0.00 H +ATOM 228 CD2 TYR B 5 2.833 6.146 0.774 1.00 0.00 C +ATOM 229 HD2 TYR B 5 2.831 5.304 1.538 1.00 0.00 H +ATOM 230 C TYR B 5 4.902 3.142 0.844 1.00 0.00 C +ATOM 231 O TYR B 5 5.582 2.562 1.741 1.00 0.00 O +ATOM 232 OXT TYR B 5 3.667 3.031 0.820 1.00 0.00 O TER 233 TYR B 5 -ATOM 234 N VAL C 1 2.135 -5.868 -0.806 1.00 0.00 N -ATOM 235 H VAL C 1 2.412 -5.773 -1.712 1.00 0.00 H -ATOM 236 H2 VAL C 1 1.504 -5.024 -0.716 1.00 0.00 H -ATOM 237 H3 VAL C 1 1.580 -6.636 -0.738 1.00 0.00 H -ATOM 238 CA VAL C 1 3.265 -5.824 0.156 1.00 0.00 C -ATOM 239 HA VAL C 1 3.360 -4.744 0.408 1.00 0.00 H -ATOM 240 CB VAL C 1 2.902 -6.541 1.442 1.00 0.00 C -ATOM 241 HB VAL C 1 1.982 -6.028 1.717 1.00 0.00 H -ATOM 242 CG1 VAL C 1 2.752 -8.043 1.462 1.00 0.00 C -ATOM 243 HG11 VAL C 1 3.688 -8.644 1.359 1.00 0.00 H -ATOM 244 HG12 VAL C 1 2.225 -8.358 2.377 1.00 0.00 H -ATOM 245 HG13 VAL C 1 2.117 -8.406 0.611 1.00 0.00 H -ATOM 246 CG2 VAL C 1 3.923 -6.212 2.540 1.00 0.00 C -ATOM 247 HG21 VAL C 1 4.095 -5.173 2.546 1.00 0.00 H -ATOM 248 HG22 VAL C 1 3.532 -6.452 3.540 1.00 0.00 H -ATOM 249 HG23 VAL C 1 4.844 -6.777 2.376 1.00 0.00 H -ATOM 250 C VAL C 1 4.584 -6.164 -0.487 1.00 0.00 C -ATOM 251 O VAL C 1 5.201 -7.118 -0.168 1.00 0.00 O -ATOM 252 N VAL C 2 4.990 -5.393 -1.573 1.00 0.00 N -ATOM 253 H VAL C 2 4.309 -4.828 -2.073 1.00 0.00 H -ATOM 254 CA VAL C 2 6.393 -4.893 -1.748 1.00 0.00 C -ATOM 255 HA VAL C 2 7.100 -5.501 -1.285 1.00 0.00 H -ATOM 256 CB VAL C 2 6.745 -4.748 -3.306 1.00 0.00 C -ATOM 257 HB VAL C 2 6.529 -5.665 -3.851 1.00 0.00 H -ATOM 258 CG1 VAL C 2 5.938 -3.676 -3.971 1.00 0.00 C -ATOM 259 HG11 VAL C 2 6.001 -2.678 -3.571 1.00 0.00 H -ATOM 260 HG12 VAL C 2 6.307 -3.525 -4.963 1.00 0.00 H -ATOM 261 HG13 VAL C 2 4.916 -3.974 -3.975 1.00 0.00 H -ATOM 262 CG2 VAL C 2 8.212 -4.450 -3.380 1.00 0.00 C -ATOM 263 HG21 VAL C 2 8.761 -5.261 -3.078 1.00 0.00 H -ATOM 264 HG22 VAL C 2 8.621 -4.238 -4.328 1.00 0.00 H -ATOM 265 HG23 VAL C 2 8.445 -3.576 -2.762 1.00 0.00 H -ATOM 266 C VAL C 2 6.489 -3.699 -0.743 1.00 0.00 C -ATOM 267 O VAL C 2 6.130 -3.984 0.391 1.00 0.00 O -ATOM 268 N VAL C 3 6.817 -2.486 -1.206 1.00 0.00 N -ATOM 269 H VAL C 3 6.815 -2.375 -2.175 1.00 0.00 H -ATOM 270 CA VAL C 3 6.816 -1.222 -0.406 1.00 0.00 C -ATOM 271 HA VAL C 3 6.079 -1.288 0.382 1.00 0.00 H -ATOM 272 CB VAL C 3 8.126 -1.308 0.466 1.00 0.00 C -ATOM 273 HB VAL C 3 8.289 -2.381 0.785 1.00 0.00 H -ATOM 274 CG1 VAL C 3 9.267 -0.897 -0.430 1.00 0.00 C -ATOM 275 HG11 VAL C 3 9.110 0.132 -0.682 1.00 0.00 H -ATOM 276 HG12 VAL C 3 10.159 -1.097 0.182 1.00 0.00 H -ATOM 277 HG13 VAL C 3 9.397 -1.516 -1.224 1.00 0.00 H -ATOM 278 CG2 VAL C 3 8.144 -0.411 1.701 1.00 0.00 C -ATOM 279 HG21 VAL C 3 7.419 -0.784 2.439 1.00 0.00 H -ATOM 280 HG22 VAL C 3 9.081 -0.373 2.323 1.00 0.00 H -ATOM 281 HG23 VAL C 3 8.039 0.639 1.530 1.00 0.00 H -ATOM 282 C VAL C 3 6.686 -0.035 -1.364 1.00 0.00 C -ATOM 283 O VAL C 3 6.887 -0.277 -2.588 1.00 0.00 O -ATOM 284 N VAL C 4 6.442 1.191 -0.887 1.00 0.00 N -ATOM 285 H VAL C 4 6.143 1.217 0.155 1.00 0.00 H -ATOM 286 CA VAL C 4 6.435 2.478 -1.687 1.00 0.00 C -ATOM 287 HA VAL C 4 7.133 2.324 -2.526 1.00 0.00 H -ATOM 288 CB VAL C 4 5.037 2.642 -2.283 1.00 0.00 C -ATOM 289 HB VAL C 4 4.731 1.636 -2.579 1.00 0.00 H -ATOM 290 CG1 VAL C 4 4.074 3.038 -1.230 1.00 0.00 C -ATOM 291 HG11 VAL C 4 4.315 4.031 -0.847 1.00 0.00 H -ATOM 292 HG12 VAL C 4 3.075 2.989 -1.656 1.00 0.00 H -ATOM 293 HG13 VAL C 4 4.101 2.214 -0.481 1.00 0.00 H -ATOM 294 CG2 VAL C 4 4.990 3.588 -3.464 1.00 0.00 C -ATOM 295 HG21 VAL C 4 5.679 3.322 -4.296 1.00 0.00 H -ATOM 296 HG22 VAL C 4 3.919 3.542 -3.819 1.00 0.00 H -ATOM 297 HG23 VAL C 4 5.186 4.579 -3.115 1.00 0.00 H -ATOM 298 C VAL C 4 6.842 3.671 -0.786 1.00 0.00 C -ATOM 299 O VAL C 4 6.710 4.816 -1.221 1.00 0.00 O -ATOM 300 N VAL C 5 7.513 3.400 0.322 1.00 0.00 N -ATOM 301 H VAL C 5 7.678 2.449 0.454 1.00 0.00 H -ATOM 302 CA VAL C 5 8.339 4.348 1.140 1.00 0.00 C -ATOM 303 HA VAL C 5 8.695 5.239 0.592 1.00 0.00 H -ATOM 304 CB VAL C 5 7.355 4.791 2.304 1.00 0.00 C -ATOM 305 HB VAL C 5 6.341 4.676 1.899 1.00 0.00 H -ATOM 306 CG1 VAL C 5 7.532 3.819 3.504 1.00 0.00 C -ATOM 307 HG11 VAL C 5 8.481 3.828 4.036 1.00 0.00 H -ATOM 308 HG12 VAL C 5 6.740 4.001 4.324 1.00 0.00 H -ATOM 309 HG13 VAL C 5 7.433 2.837 3.246 1.00 0.00 H -ATOM 310 CG2 VAL C 5 7.705 6.206 2.737 1.00 0.00 C -ATOM 311 HG21 VAL C 5 7.650 6.823 1.866 1.00 0.00 H -ATOM 312 HG22 VAL C 5 6.904 6.671 3.400 1.00 0.00 H -ATOM 313 HG23 VAL C 5 8.672 6.285 3.240 1.00 0.00 H -ATOM 314 C VAL C 5 9.729 3.774 1.529 1.00 0.00 C -ATOM 315 O VAL C 5 9.908 2.480 1.490 1.00 0.00 O -ATOM 316 OXT VAL C 5 10.628 4.650 1.765 1.00 0.00 O +ATOM 234 N VAL C 1 2.924 1.797 3.113 1.00 0.00 N +ATOM 235 H VAL C 1 3.619 2.235 2.500 1.00 0.00 H +ATOM 236 H2 VAL C 1 3.000 2.225 4.025 1.00 0.00 H +ATOM 237 H3 VAL C 1 2.009 1.934 2.600 1.00 0.00 H +ATOM 238 CA VAL C 1 3.354 0.372 3.265 1.00 0.00 C +ATOM 239 HA VAL C 1 4.361 0.526 3.611 1.00 0.00 H +ATOM 240 CB VAL C 1 2.671 -0.402 4.341 1.00 0.00 C +ATOM 241 HB VAL C 1 1.689 -0.649 3.979 1.00 0.00 H +ATOM 242 CG1 VAL C 1 3.350 -1.687 4.794 1.00 0.00 C +ATOM 243 HG11 VAL C 1 4.316 -1.469 5.285 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.626 -2.142 5.510 1.00 0.00 H +ATOM 245 HG13 VAL C 1 3.499 -2.419 4.001 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.516 0.532 5.582 1.00 0.00 C +ATOM 247 HG21 VAL C 1 1.592 1.136 5.562 1.00 0.00 H +ATOM 248 HG22 VAL C 1 2.263 -0.067 6.489 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.371 1.119 5.741 1.00 0.00 H +ATOM 250 C VAL C 1 3.381 -0.332 1.895 1.00 0.00 C +ATOM 251 O VAL C 1 2.508 -1.167 1.744 1.00 0.00 O +ATOM 252 N VAL C 2 4.298 -0.106 1.004 1.00 0.00 N +ATOM 253 H VAL C 2 4.922 0.655 1.146 1.00 0.00 H +ATOM 254 CA VAL C 2 4.381 -0.810 -0.230 1.00 0.00 C +ATOM 255 HA VAL C 2 3.421 -0.755 -0.689 1.00 0.00 H +ATOM 256 CB VAL C 2 5.275 -0.028 -1.247 1.00 0.00 C +ATOM 257 HB VAL C 2 4.907 0.997 -1.258 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.779 0.050 -0.814 1.00 0.00 C +ATOM 259 HG11 VAL C 2 7.327 -0.860 -1.197 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.163 0.887 -1.366 1.00 0.00 H +ATOM 261 HG13 VAL C 2 6.903 0.223 0.294 1.00 0.00 H +ATOM 262 CG2 VAL C 2 5.232 -0.501 -2.709 1.00 0.00 C +ATOM 263 HG21 VAL C 2 4.170 -0.619 -2.996 1.00 0.00 H +ATOM 264 HG22 VAL C 2 5.725 0.240 -3.347 1.00 0.00 H +ATOM 265 HG23 VAL C 2 5.730 -1.433 -2.813 1.00 0.00 H +ATOM 266 C VAL C 2 4.673 -2.288 0.058 1.00 0.00 C +ATOM 267 O VAL C 2 5.068 -2.713 1.155 1.00 0.00 O +ATOM 268 N VAL C 3 4.533 -3.162 -0.989 1.00 0.00 N +ATOM 269 H VAL C 3 4.112 -2.772 -1.818 1.00 0.00 H +ATOM 270 CA VAL C 3 4.654 -4.675 -0.925 1.00 0.00 C +ATOM 271 HA VAL C 3 4.162 -4.945 -0.023 1.00 0.00 H +ATOM 272 CB VAL C 3 3.738 -5.308 -1.993 1.00 0.00 C +ATOM 273 HB VAL C 3 2.824 -4.740 -1.911 1.00 0.00 H +ATOM 274 CG1 VAL C 3 4.244 -5.071 -3.376 1.00 0.00 C +ATOM 275 HG11 VAL C 3 5.233 -5.528 -3.542 1.00 0.00 H +ATOM 276 HG12 VAL C 3 3.528 -5.472 -4.077 1.00 0.00 H +ATOM 277 HG13 VAL C 3 4.249 -3.992 -3.558 1.00 0.00 H +ATOM 278 CG2 VAL C 3 3.525 -6.831 -1.794 1.00 0.00 C +ATOM 279 HG21 VAL C 3 3.016 -6.976 -0.814 1.00 0.00 H +ATOM 280 HG22 VAL C 3 2.929 -7.211 -2.646 1.00 0.00 H +ATOM 281 HG23 VAL C 3 4.455 -7.347 -1.924 1.00 0.00 H +ATOM 282 C VAL C 3 6.083 -5.246 -0.751 1.00 0.00 C +ATOM 283 O VAL C 3 6.522 -6.180 -1.396 1.00 0.00 O +ATOM 284 N VAL C 4 6.793 -4.632 0.169 1.00 0.00 N +ATOM 285 H VAL C 4 6.367 -3.874 0.713 1.00 0.00 H +ATOM 286 CA VAL C 4 8.087 -5.029 0.531 1.00 0.00 C +ATOM 287 HA VAL C 4 8.217 -6.134 0.472 1.00 0.00 H +ATOM 288 CB VAL C 4 9.034 -4.351 -0.461 1.00 0.00 C +ATOM 289 HB VAL C 4 8.629 -4.517 -1.463 1.00 0.00 H +ATOM 290 CG1 VAL C 4 9.154 -2.873 -0.264 1.00 0.00 C +ATOM 291 HG11 VAL C 4 9.659 -2.610 0.718 1.00 0.00 H +ATOM 292 HG12 VAL C 4 9.741 -2.443 -1.078 1.00 0.00 H +ATOM 293 HG13 VAL C 4 8.084 -2.503 -0.164 1.00 0.00 H +ATOM 294 CG2 VAL C 4 10.502 -4.834 -0.394 1.00 0.00 C +ATOM 295 HG21 VAL C 4 10.427 -5.917 -0.625 1.00 0.00 H +ATOM 296 HG22 VAL C 4 11.092 -4.388 -1.213 1.00 0.00 H +ATOM 297 HG23 VAL C 4 10.976 -4.634 0.549 1.00 0.00 H +ATOM 298 C VAL C 4 8.394 -4.675 1.980 1.00 0.00 C +ATOM 299 O VAL C 4 9.456 -5.022 2.440 1.00 0.00 O +ATOM 300 N VAL C 5 7.491 -4.082 2.719 1.00 0.00 N +ATOM 301 H VAL C 5 6.580 -4.072 2.350 1.00 0.00 H +ATOM 302 CA VAL C 5 7.550 -3.712 4.167 1.00 0.00 C +ATOM 303 HA VAL C 5 8.260 -4.255 4.735 1.00 0.00 H +ATOM 304 CB VAL C 5 7.761 -2.156 4.190 1.00 0.00 C +ATOM 305 HB VAL C 5 8.760 -2.006 3.839 1.00 0.00 H +ATOM 306 CG1 VAL C 5 6.793 -1.413 3.298 1.00 0.00 C +ATOM 307 HG11 VAL C 5 5.729 -1.615 3.417 1.00 0.00 H +ATOM 308 HG12 VAL C 5 6.904 -0.344 3.550 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.066 -1.540 2.245 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.679 -1.671 5.613 1.00 0.00 C +ATOM 311 HG21 VAL C 5 8.342 -2.196 6.334 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.966 -0.608 5.658 1.00 0.00 H +ATOM 313 HG23 VAL C 5 6.613 -1.642 5.985 1.00 0.00 H +ATOM 314 C VAL C 5 6.269 -4.171 4.837 1.00 0.00 C +ATOM 315 O VAL C 5 5.303 -4.399 4.101 1.00 0.00 O +ATOM 316 OXT VAL C 5 6.285 -4.444 6.035 1.00 0.00 O TER 317 VAL C 5 ENDMDL MODEL 3 -ATOM 1 N TRP A 1 -4.780 0.161 1.618 1.00 0.00 N -ATOM 2 H TRP A 1 -4.000 -0.458 1.547 1.00 0.00 H -ATOM 3 H2 TRP A 1 -4.410 0.922 2.179 1.00 0.00 H -ATOM 4 H3 TRP A 1 -4.908 0.515 0.677 1.00 0.00 H -ATOM 5 CA TRP A 1 -5.996 -0.667 1.979 1.00 0.00 C -ATOM 6 HA TRP A 1 -5.956 -0.759 3.086 1.00 0.00 H -ATOM 7 CB TRP A 1 -7.343 0.000 1.872 1.00 0.00 C -ATOM 8 HB2 TRP A 1 -7.868 -0.435 0.987 1.00 0.00 H -ATOM 9 HB3 TRP A 1 -8.009 -0.375 2.689 1.00 0.00 H -ATOM 10 CG TRP A 1 -7.299 1.521 1.801 1.00 0.00 C -ATOM 11 CD1 TRP A 1 -7.354 2.265 0.666 1.00 0.00 C -ATOM 12 HD1 TRP A 1 -7.446 1.821 -0.292 1.00 0.00 H -ATOM 13 NE1 TRP A 1 -7.064 3.550 0.921 1.00 0.00 N -ATOM 14 HE1 TRP A 1 -6.990 4.244 0.190 1.00 0.00 H -ATOM 15 CE2 TRP A 1 -6.867 3.784 2.284 1.00 0.00 C -ATOM 16 CZ2 TRP A 1 -6.479 4.983 2.908 1.00 0.00 C -ATOM 17 HZ2 TRP A 1 -6.142 5.824 2.355 1.00 0.00 H -ATOM 18 CH2 TRP A 1 -6.442 4.962 4.341 1.00 0.00 C -ATOM 19 HH2 TRP A 1 -6.169 5.876 4.815 1.00 0.00 H -ATOM 20 CZ3 TRP A 1 -6.640 3.785 5.050 1.00 0.00 C -ATOM 21 HZ3 TRP A 1 -6.455 3.795 6.136 1.00 0.00 H -ATOM 22 CE3 TRP A 1 -6.927 2.606 4.337 1.00 0.00 C -ATOM 23 HE3 TRP A 1 -7.016 1.600 4.828 1.00 0.00 H -ATOM 24 CD2 TRP A 1 -7.047 2.555 2.871 1.00 0.00 C -ATOM 25 C TRP A 1 -5.769 -2.083 1.436 1.00 0.00 C -ATOM 26 O TRP A 1 -4.599 -2.543 1.498 1.00 0.00 O -ATOM 27 N TRP A 2 -6.806 -2.606 0.815 1.00 0.00 N -ATOM 28 H TRP A 2 -7.694 -2.019 0.879 1.00 0.00 H -ATOM 29 CA TRP A 2 -6.750 -3.790 -0.063 1.00 0.00 C -ATOM 30 HA TRP A 2 -5.803 -3.715 -0.552 1.00 0.00 H -ATOM 31 CB TRP A 2 -6.697 -5.116 0.794 1.00 0.00 C -ATOM 32 HB2 TRP A 2 -7.697 -5.583 0.745 1.00 0.00 H -ATOM 33 HB3 TRP A 2 -6.011 -5.744 0.307 1.00 0.00 H -ATOM 34 CG TRP A 2 -6.396 -4.927 2.297 1.00 0.00 C -ATOM 35 CD1 TRP A 2 -7.284 -4.562 3.203 1.00 0.00 C -ATOM 36 HD1 TRP A 2 -8.273 -4.199 2.947 1.00 0.00 H -ATOM 37 NE1 TRP A 2 -6.731 -4.561 4.445 1.00 0.00 N -ATOM 38 HE1 TRP A 2 -7.201 -4.383 5.307 1.00 0.00 H -ATOM 39 CE2 TRP A 2 -5.390 -5.037 4.457 1.00 0.00 C -ATOM 40 CZ2 TRP A 2 -4.379 -5.207 5.366 1.00 0.00 C -ATOM 41 HZ2 TRP A 2 -4.502 -4.777 6.366 1.00 0.00 H -ATOM 42 CH2 TRP A 2 -3.063 -5.562 5.000 1.00 0.00 C -ATOM 43 HH2 TRP A 2 -2.238 -5.758 5.733 1.00 0.00 H -ATOM 44 CZ3 TRP A 2 -2.799 -5.858 3.665 1.00 0.00 C -ATOM 45 HZ3 TRP A 2 -1.880 -6.050 3.302 1.00 0.00 H -ATOM 46 CE3 TRP A 2 -3.849 -5.640 2.745 1.00 0.00 C -ATOM 47 HE3 TRP A 2 -3.627 -5.798 1.662 1.00 0.00 H -ATOM 48 CD2 TRP A 2 -5.176 -5.214 3.058 1.00 0.00 C -ATOM 49 C TRP A 2 -7.822 -3.843 -1.223 1.00 0.00 C -ATOM 50 O TRP A 2 -8.770 -4.644 -1.214 1.00 0.00 O -ATOM 51 N TRP A 3 -7.851 -3.019 -2.303 1.00 0.00 N -ATOM 52 H TRP A 3 -8.735 -3.236 -2.741 1.00 0.00 H -ATOM 53 CA TRP A 3 -7.059 -1.931 -2.820 1.00 0.00 C -ATOM 54 HA TRP A 3 -6.708 -2.198 -3.809 1.00 0.00 H -ATOM 55 CB TRP A 3 -8.057 -0.837 -3.161 1.00 0.00 C -ATOM 56 HB2 TRP A 3 -8.638 -1.265 -4.016 1.00 0.00 H -ATOM 57 HB3 TRP A 3 -8.702 -0.520 -2.356 1.00 0.00 H -ATOM 58 CG TRP A 3 -7.415 0.440 -3.613 1.00 0.00 C -ATOM 59 CD1 TRP A 3 -7.540 1.611 -3.043 1.00 0.00 C -ATOM 60 HD1 TRP A 3 -8.157 1.665 -2.175 1.00 0.00 H -ATOM 61 NE1 TRP A 3 -6.891 2.619 -3.840 1.00 0.00 N -ATOM 62 HE1 TRP A 3 -6.718 3.597 -3.486 1.00 0.00 H -ATOM 63 CE2 TRP A 3 -6.291 2.027 -4.938 1.00 0.00 C -ATOM 64 CZ2 TRP A 3 -5.528 2.596 -5.925 1.00 0.00 C -ATOM 65 HZ2 TRP A 3 -5.387 3.659 -5.856 1.00 0.00 H -ATOM 66 CH2 TRP A 3 -4.875 1.724 -6.859 1.00 0.00 C -ATOM 67 HH2 TRP A 3 -4.147 2.090 -7.524 1.00 0.00 H -ATOM 68 CZ3 TRP A 3 -5.173 0.325 -6.812 1.00 0.00 C -ATOM 69 HZ3 TRP A 3 -4.697 -0.390 -7.451 1.00 0.00 H -ATOM 70 CE3 TRP A 3 -6.111 -0.131 -5.827 1.00 0.00 C -ATOM 71 HE3 TRP A 3 -6.215 -1.219 -5.938 1.00 0.00 H -ATOM 72 CD2 TRP A 3 -6.628 0.659 -4.820 1.00 0.00 C -ATOM 73 C TRP A 3 -5.939 -1.403 -1.936 1.00 0.00 C -ATOM 74 O TRP A 3 -6.046 -0.624 -0.974 1.00 0.00 O -ATOM 75 N TRP A 4 -4.759 -1.928 -2.283 1.00 0.00 N -ATOM 76 H TRP A 4 -4.706 -2.409 -3.233 1.00 0.00 H -ATOM 77 CA TRP A 4 -3.519 -1.728 -1.491 1.00 0.00 C -ATOM 78 HA TRP A 4 -3.695 -1.897 -0.424 1.00 0.00 H -ATOM 79 CB TRP A 4 -2.468 -2.758 -1.906 1.00 0.00 C -ATOM 80 HB2 TRP A 4 -2.837 -3.235 -2.891 1.00 0.00 H -ATOM 81 HB3 TRP A 4 -1.536 -2.278 -2.278 1.00 0.00 H -ATOM 82 CG TRP A 4 -1.995 -3.756 -0.867 1.00 0.00 C -ATOM 83 CD1 TRP A 4 -1.838 -3.470 0.457 1.00 0.00 C -ATOM 84 HD1 TRP A 4 -1.936 -2.443 0.824 1.00 0.00 H -ATOM 85 NE1 TRP A 4 -1.278 -4.526 1.119 1.00 0.00 N -ATOM 86 HE1 TRP A 4 -0.915 -4.507 2.071 1.00 0.00 H -ATOM 87 CE2 TRP A 4 -1.078 -5.541 0.270 1.00 0.00 C -ATOM 88 CZ2 TRP A 4 -0.677 -6.870 0.487 1.00 0.00 C -ATOM 89 HZ2 TRP A 4 -0.501 -7.192 1.517 1.00 0.00 H -ATOM 90 CH2 TRP A 4 -0.594 -7.822 -0.563 1.00 0.00 C -ATOM 91 HH2 TRP A 4 -0.378 -8.850 -0.311 1.00 0.00 H -ATOM 92 CZ3 TRP A 4 -0.783 -7.347 -1.871 1.00 0.00 C -ATOM 93 HZ3 TRP A 4 -0.642 -8.007 -2.617 1.00 0.00 H -ATOM 94 CE3 TRP A 4 -1.156 -6.005 -2.065 1.00 0.00 C -ATOM 95 HE3 TRP A 4 -1.310 -5.703 -3.108 1.00 0.00 H -ATOM 96 CD2 TRP A 4 -1.397 -5.093 -1.031 1.00 0.00 C -ATOM 97 C TRP A 4 -3.076 -0.308 -1.474 1.00 0.00 C -ATOM 98 O TRP A 4 -2.883 0.166 -0.383 1.00 0.00 O -ATOM 99 N TRP A 5 -2.619 0.341 -2.536 1.00 0.00 N -ATOM 100 H TRP A 5 -2.242 1.276 -2.252 1.00 0.00 H -ATOM 101 CA TRP A 5 -2.813 0.145 -4.010 1.00 0.00 C -ATOM 102 HA TRP A 5 -3.796 0.536 -4.212 1.00 0.00 H -ATOM 103 CB TRP A 5 -1.814 1.106 -4.632 1.00 0.00 C -ATOM 104 HB2 TRP A 5 -0.889 0.713 -4.276 1.00 0.00 H -ATOM 105 HB3 TRP A 5 -1.875 0.946 -5.710 1.00 0.00 H -ATOM 106 CG TRP A 5 -1.901 2.581 -4.377 1.00 0.00 C -ATOM 107 CD1 TRP A 5 -3.066 3.206 -4.004 1.00 0.00 C -ATOM 108 HD1 TRP A 5 -3.999 2.711 -3.807 1.00 0.00 H -ATOM 109 NE1 TRP A 5 -2.846 4.535 -3.882 1.00 0.00 N -ATOM 110 HE1 TRP A 5 -3.596 5.216 -3.650 1.00 0.00 H -ATOM 111 CE2 TRP A 5 -1.530 4.873 -4.112 1.00 0.00 C -ATOM 112 CZ2 TRP A 5 -0.907 6.075 -4.117 1.00 0.00 C -ATOM 113 HZ2 TRP A 5 -1.522 6.954 -3.965 1.00 0.00 H -ATOM 114 CH2 TRP A 5 0.472 6.043 -4.201 1.00 0.00 C -ATOM 115 HH2 TRP A 5 0.974 7.022 -4.140 1.00 0.00 H -ATOM 116 CZ3 TRP A 5 1.188 4.888 -4.431 1.00 0.00 C -ATOM 117 HZ3 TRP A 5 2.299 4.916 -4.642 1.00 0.00 H -ATOM 118 CE3 TRP A 5 0.483 3.654 -4.407 1.00 0.00 C -ATOM 119 HE3 TRP A 5 0.949 2.728 -4.567 1.00 0.00 H -ATOM 120 CD2 TRP A 5 -0.904 3.636 -4.319 1.00 0.00 C -ATOM 121 C TRP A 5 -2.768 -1.313 -4.592 1.00 0.00 C -ATOM 122 O TRP A 5 -1.678 -1.887 -4.815 1.00 0.00 O -ATOM 123 OXT TRP A 5 -3.889 -1.861 -4.777 1.00 0.00 O +ATOM 1 N TRP A 1 -0.666 -6.295 2.707 1.00 0.00 N +ATOM 2 H TRP A 1 -0.112 -5.446 2.799 1.00 0.00 H +ATOM 3 H2 TRP A 1 -0.385 -6.824 1.877 1.00 0.00 H +ATOM 4 H3 TRP A 1 -0.570 -6.938 3.454 1.00 0.00 H +ATOM 5 CA TRP A 1 -2.062 -5.932 2.498 1.00 0.00 C +ATOM 6 HA TRP A 1 -2.134 -5.510 1.470 1.00 0.00 H +ATOM 7 CB TRP A 1 -3.066 -7.109 2.527 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -2.821 -7.928 1.927 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -3.119 -7.497 3.544 1.00 0.00 H +ATOM 10 CG TRP A 1 -4.397 -6.649 2.139 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -5.413 -6.360 2.994 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -5.443 -6.450 4.031 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.496 -5.859 2.268 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -7.403 -5.631 2.648 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.244 -5.978 0.918 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -6.996 -5.691 -0.208 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -7.943 -5.312 -0.116 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.472 -5.827 -1.514 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -7.153 -5.836 -2.356 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.195 -6.373 -1.669 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -4.811 -6.621 -2.675 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -4.466 -6.740 -0.531 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -3.448 -7.092 -0.670 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -4.923 -6.415 0.788 1.00 0.00 C +ATOM 25 C TRP A 1 -2.533 -4.806 3.358 1.00 0.00 C +ATOM 26 O TRP A 1 -2.194 -4.701 4.554 1.00 0.00 O +ATOM 27 N TRP A 2 -3.225 -3.892 2.726 1.00 0.00 N +ATOM 28 H TRP A 2 -3.384 -4.071 1.782 1.00 0.00 H +ATOM 29 CA TRP A 2 -3.509 -2.423 3.021 1.00 0.00 C +ATOM 30 HA TRP A 2 -4.192 -2.414 3.883 1.00 0.00 H +ATOM 31 CB TRP A 2 -2.164 -1.716 3.136 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -2.244 -0.570 3.017 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -1.648 -1.814 4.111 1.00 0.00 H +ATOM 34 CG TRP A 2 -1.094 -2.270 2.234 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -1.140 -2.244 0.885 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -1.955 -1.692 0.358 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -0.055 -2.996 0.372 1.00 0.00 N +ATOM 38 HE1 TRP A 2 0.154 -3.202 -0.596 1.00 0.00 H +ATOM 39 CE2 TRP A 2 0.646 -3.622 1.450 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 1.644 -4.600 1.497 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 1.996 -5.064 0.543 1.00 0.00 H +ATOM 42 CH2 TRP A 2 2.222 -4.996 2.774 1.00 0.00 C +ATOM 43 HH2 TRP A 2 3.093 -5.642 2.864 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 1.622 -4.469 3.946 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 2.104 -4.663 4.873 1.00 0.00 H +ATOM 46 CE3 TRP A 2 0.623 -3.537 3.812 1.00 0.00 C +ATOM 47 HE3 TRP A 2 0.247 -3.107 4.742 1.00 0.00 H +ATOM 48 CD2 TRP A 2 0.075 -3.057 2.625 1.00 0.00 C +ATOM 49 C TRP A 2 -4.435 -2.015 1.835 1.00 0.00 C +ATOM 50 O TRP A 2 -4.517 -2.769 0.895 1.00 0.00 O +ATOM 51 N TRP A 3 -5.035 -0.826 1.755 1.00 0.00 N +ATOM 52 H TRP A 3 -4.910 -0.216 2.567 1.00 0.00 H +ATOM 53 CA TRP A 3 -5.587 -0.429 0.394 1.00 0.00 C +ATOM 54 HA TRP A 3 -4.860 -0.770 -0.382 1.00 0.00 H +ATOM 55 CB TRP A 3 -6.977 -1.078 0.238 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -6.922 -2.154 0.403 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.630 -0.545 0.941 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.383 -0.903 -1.157 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.233 0.107 -1.647 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.572 0.987 -1.118 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -7.931 0.292 -3.025 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -8.235 1.107 -3.617 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.166 -0.728 -3.468 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.513 -0.976 -4.628 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -6.603 -0.325 -5.450 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -5.725 -2.184 -4.753 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.211 -2.345 -5.695 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.445 -3.025 -3.670 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -4.676 -3.811 -3.719 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.057 -2.703 -2.433 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -5.872 -3.234 -1.524 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.882 -1.571 -2.313 1.00 0.00 C +ATOM 73 C TRP A 3 -5.737 1.042 0.094 1.00 0.00 C +ATOM 74 O TRP A 3 -5.702 1.386 -1.078 1.00 0.00 O +ATOM 75 N TRP A 4 -5.930 1.925 1.064 1.00 0.00 N +ATOM 76 H TRP A 4 -5.353 1.760 1.920 1.00 0.00 H +ATOM 77 CA TRP A 4 -6.854 3.071 1.201 1.00 0.00 C +ATOM 78 HA TRP A 4 -7.857 2.659 1.320 1.00 0.00 H +ATOM 79 CB TRP A 4 -6.552 3.819 2.532 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -7.466 4.333 2.838 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -6.246 3.047 3.273 1.00 0.00 H +ATOM 82 CG TRP A 4 -5.444 4.847 2.482 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -5.214 5.820 1.568 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -5.843 6.047 0.740 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -4.042 6.538 1.826 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -3.723 7.239 1.230 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -3.478 6.128 3.000 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -2.396 6.468 3.822 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -1.835 7.370 3.573 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -1.987 5.768 4.931 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.022 5.973 5.447 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -2.733 4.633 5.264 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -2.332 3.963 6.011 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -3.892 4.287 4.533 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -4.478 3.441 4.874 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -4.313 5.037 3.403 1.00 0.00 C +ATOM 97 C TRP A 4 -7.029 4.066 0.027 1.00 0.00 C +ATOM 98 O TRP A 4 -7.970 4.843 0.218 1.00 0.00 O +ATOM 99 N TRP A 5 -6.165 4.057 -1.039 1.00 0.00 N +ATOM 100 H TRP A 5 -5.420 3.403 -0.898 1.00 0.00 H +ATOM 101 CA TRP A 5 -6.399 4.637 -2.417 1.00 0.00 C +ATOM 102 HA TRP A 5 -7.208 5.330 -2.417 1.00 0.00 H +ATOM 103 CB TRP A 5 -5.226 5.311 -3.075 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -4.649 4.669 -3.640 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -5.728 5.921 -3.763 1.00 0.00 H +ATOM 106 CG TRP A 5 -4.326 6.188 -2.271 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -2.933 6.149 -2.414 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -2.341 5.438 -3.000 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.393 7.093 -1.573 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -1.389 7.243 -1.515 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -3.377 7.913 -1.032 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -3.201 8.918 -0.095 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.239 9.214 0.200 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -4.343 9.596 0.399 1.00 0.00 C +ATOM 115 HH2 TRP A 5 -4.280 10.313 1.183 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 -5.573 9.272 -0.154 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 -6.464 9.710 0.248 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -5.713 8.168 -1.070 1.00 0.00 C +ATOM 119 HE3 TRP A 5 -6.678 7.878 -1.413 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -4.604 7.387 -1.511 1.00 0.00 C +ATOM 121 C TRP A 5 -7.045 3.587 -3.321 1.00 0.00 C +ATOM 122 O TRP A 5 -8.205 3.146 -3.058 1.00 0.00 O +ATOM 123 OXT TRP A 5 -6.369 3.179 -4.311 1.00 0.00 O TER 124 TRP A 5 -ATOM 125 N TYR B 1 -0.485 5.231 -1.093 1.00 0.00 N -ATOM 126 H TYR B 1 -0.146 6.101 -0.841 1.00 0.00 H -ATOM 127 H2 TYR B 1 -1.507 5.383 -1.240 1.00 0.00 H -ATOM 128 H3 TYR B 1 0.022 4.876 -1.906 1.00 0.00 H -ATOM 129 CA TYR B 1 -0.241 4.276 0.001 1.00 0.00 C -ATOM 130 HA TYR B 1 0.780 4.422 0.404 1.00 0.00 H -ATOM 131 CB TYR B 1 -1.237 4.390 1.124 1.00 0.00 C -ATOM 132 HB2 TYR B 1 -1.214 3.550 1.845 1.00 0.00 H -ATOM 133 HB3 TYR B 1 -1.086 5.311 1.695 1.00 0.00 H -ATOM 134 CG TYR B 1 -2.612 4.447 0.576 1.00 0.00 C -ATOM 135 CD1 TYR B 1 -3.267 3.313 0.133 1.00 0.00 C -ATOM 136 HD1 TYR B 1 -2.870 2.359 0.413 1.00 0.00 H -ATOM 137 CE1 TYR B 1 -4.394 3.350 -0.689 1.00 0.00 C -ATOM 138 HE1 TYR B 1 -4.891 2.486 -0.934 1.00 0.00 H -ATOM 139 CZ TYR B 1 -4.866 4.639 -1.120 1.00 0.00 C -ATOM 140 OH TYR B 1 -5.943 4.718 -1.957 1.00 0.00 O -ATOM 141 HH TYR B 1 -5.917 4.028 -2.645 1.00 0.00 H -ATOM 142 CE2 TYR B 1 -4.287 5.829 -0.637 1.00 0.00 C -ATOM 143 HE2 TYR B 1 -4.564 6.759 -1.064 1.00 0.00 H -ATOM 144 CD2 TYR B 1 -3.171 5.704 0.271 1.00 0.00 C -ATOM 145 HD2 TYR B 1 -2.688 6.608 0.686 1.00 0.00 H -ATOM 146 C TYR B 1 -0.394 2.879 -0.513 1.00 0.00 C -ATOM 147 O TYR B 1 -1.020 2.709 -1.530 1.00 0.00 O -ATOM 148 N TYR B 2 0.338 1.894 0.024 1.00 0.00 N -ATOM 149 H TYR B 2 0.948 2.113 0.819 1.00 0.00 H -ATOM 150 CA TYR B 2 0.452 0.529 -0.532 1.00 0.00 C -ATOM 151 HA TYR B 2 -0.437 0.387 -1.124 1.00 0.00 H -ATOM 152 CB TYR B 2 1.521 0.573 -1.575 1.00 0.00 C -ATOM 153 HB2 TYR B 2 1.211 1.259 -2.358 1.00 0.00 H -ATOM 154 HB3 TYR B 2 2.381 1.058 -1.120 1.00 0.00 H -ATOM 155 CG TYR B 2 2.002 -0.766 -2.077 1.00 0.00 C -ATOM 156 CD1 TYR B 2 1.125 -1.521 -2.939 1.00 0.00 C -ATOM 157 HD1 TYR B 2 0.160 -1.085 -3.131 1.00 0.00 H -ATOM 158 CE1 TYR B 2 1.503 -2.763 -3.387 1.00 0.00 C -ATOM 159 HE1 TYR B 2 0.827 -3.370 -3.948 1.00 0.00 H -ATOM 160 CZ TYR B 2 2.792 -3.164 -3.110 1.00 0.00 C -ATOM 161 OH TYR B 2 3.102 -4.505 -3.240 1.00 0.00 O -ATOM 162 HH TYR B 2 3.873 -4.707 -2.691 1.00 0.00 H -ATOM 163 CE2 TYR B 2 3.720 -2.376 -2.398 1.00 0.00 C -ATOM 164 HE2 TYR B 2 4.715 -2.703 -2.294 1.00 0.00 H -ATOM 165 CD2 TYR B 2 3.270 -1.213 -1.783 1.00 0.00 C -ATOM 166 HD2 TYR B 2 4.026 -0.673 -1.144 1.00 0.00 H -ATOM 167 C TYR B 2 0.306 -0.662 0.427 1.00 0.00 C -ATOM 168 O TYR B 2 0.461 -1.794 -0.068 1.00 0.00 O -ATOM 169 N TYR B 3 -0.071 -0.604 1.717 1.00 0.00 N -ATOM 170 H TYR B 3 -0.040 -1.515 2.177 1.00 0.00 H -ATOM 171 CA TYR B 3 0.317 0.414 2.803 1.00 0.00 C -ATOM 172 HA TYR B 3 -0.076 1.406 2.484 1.00 0.00 H -ATOM 173 CB TYR B 3 -0.143 -0.022 4.195 1.00 0.00 C -ATOM 174 HB2 TYR B 3 0.123 0.673 4.992 1.00 0.00 H -ATOM 175 HB3 TYR B 3 0.443 -0.915 4.261 1.00 0.00 H -ATOM 176 CG TYR B 3 -1.593 -0.280 4.263 1.00 0.00 C -ATOM 177 CD1 TYR B 3 -2.129 -1.628 4.242 1.00 0.00 C -ATOM 178 HD1 TYR B 3 -1.515 -2.509 4.044 1.00 0.00 H -ATOM 179 CE1 TYR B 3 -3.499 -1.703 4.533 1.00 0.00 C -ATOM 180 HE1 TYR B 3 -3.880 -2.681 4.393 1.00 0.00 H -ATOM 181 CZ TYR B 3 -4.279 -0.596 5.009 1.00 0.00 C -ATOM 182 OH TYR B 3 -5.600 -0.693 5.075 1.00 0.00 O -ATOM 183 HH TYR B 3 -5.906 -1.561 4.711 1.00 0.00 H -ATOM 184 CE2 TYR B 3 -3.785 0.681 4.928 1.00 0.00 C -ATOM 185 HE2 TYR B 3 -4.379 1.508 5.063 1.00 0.00 H -ATOM 186 CD2 TYR B 3 -2.384 0.821 4.540 1.00 0.00 C -ATOM 187 HD2 TYR B 3 -1.914 1.817 4.493 1.00 0.00 H -ATOM 188 C TYR B 3 1.824 0.550 2.815 1.00 0.00 C -ATOM 189 O TYR B 3 2.425 0.383 1.766 1.00 0.00 O -ATOM 190 N TYR B 4 2.456 0.937 3.906 1.00 0.00 N -ATOM 191 H TYR B 4 1.866 1.434 4.597 1.00 0.00 H -ATOM 192 CA TYR B 4 3.933 0.941 4.036 1.00 0.00 C -ATOM 193 HA TYR B 4 4.136 1.625 4.958 1.00 0.00 H -ATOM 194 CB TYR B 4 4.583 -0.475 4.137 1.00 0.00 C -ATOM 195 HB2 TYR B 4 5.455 -0.543 3.465 1.00 0.00 H -ATOM 196 HB3 TYR B 4 5.063 -0.513 5.092 1.00 0.00 H -ATOM 197 CG TYR B 4 3.707 -1.703 4.002 1.00 0.00 C -ATOM 198 CD1 TYR B 4 3.285 -2.031 2.708 1.00 0.00 C -ATOM 199 HD1 TYR B 4 3.698 -1.593 1.854 1.00 0.00 H -ATOM 200 CE1 TYR B 4 2.174 -2.886 2.507 1.00 0.00 C -ATOM 201 HE1 TYR B 4 1.857 -3.230 1.443 1.00 0.00 H -ATOM 202 CZ TYR B 4 1.507 -3.489 3.591 1.00 0.00 C -ATOM 203 OH TYR B 4 0.537 -4.411 3.367 1.00 0.00 O -ATOM 204 HH TYR B 4 0.622 -4.706 2.467 1.00 0.00 H -ATOM 205 CE2 TYR B 4 1.988 -3.207 4.882 1.00 0.00 C -ATOM 206 HE2 TYR B 4 1.391 -3.656 5.694 1.00 0.00 H -ATOM 207 CD2 TYR B 4 3.078 -2.328 5.085 1.00 0.00 C -ATOM 208 HD2 TYR B 4 3.200 -1.940 6.089 1.00 0.00 H -ATOM 209 C TYR B 4 4.535 1.864 2.841 1.00 0.00 C -ATOM 210 O TYR B 4 5.294 1.364 1.998 1.00 0.00 O -ATOM 211 N TYR B 5 4.063 3.096 2.650 1.00 0.00 N -ATOM 212 H TYR B 5 4.138 3.514 1.719 1.00 0.00 H -ATOM 213 CA TYR B 5 3.262 3.863 3.604 1.00 0.00 C -ATOM 214 HA TYR B 5 3.496 3.587 4.634 1.00 0.00 H -ATOM 215 CB TYR B 5 3.503 5.352 3.458 1.00 0.00 C -ATOM 216 HB2 TYR B 5 3.098 5.758 4.334 1.00 0.00 H -ATOM 217 HB3 TYR B 5 4.602 5.574 3.584 1.00 0.00 H -ATOM 218 CG TYR B 5 2.811 6.059 2.262 1.00 0.00 C -ATOM 219 CD1 TYR B 5 1.526 6.705 2.492 1.00 0.00 C -ATOM 220 HD1 TYR B 5 1.106 6.693 3.433 1.00 0.00 H -ATOM 221 CE1 TYR B 5 0.810 7.330 1.413 1.00 0.00 C -ATOM 222 HE1 TYR B 5 -0.199 7.808 1.594 1.00 0.00 H -ATOM 223 CZ TYR B 5 1.395 7.256 0.172 1.00 0.00 C -ATOM 224 OH TYR B 5 0.781 7.735 -0.912 1.00 0.00 O -ATOM 225 HH TYR B 5 1.532 8.115 -1.462 1.00 0.00 H -ATOM 226 CE2 TYR B 5 2.654 6.642 -0.049 1.00 0.00 C -ATOM 227 HE2 TYR B 5 2.961 6.539 -1.081 1.00 0.00 H -ATOM 228 CD2 TYR B 5 3.367 6.059 0.986 1.00 0.00 C -ATOM 229 HD2 TYR B 5 4.240 5.454 0.690 1.00 0.00 H -ATOM 230 C TYR B 5 1.769 3.559 3.432 1.00 0.00 C -ATOM 231 O TYR B 5 1.017 3.379 4.424 1.00 0.00 O -ATOM 232 OXT TYR B 5 1.421 3.436 2.255 1.00 0.00 O +ATOM 125 N TYR B 1 -4.682 1.288 -3.531 1.00 0.00 N +ATOM 126 H TYR B 1 -5.117 0.454 -4.004 1.00 0.00 H +ATOM 127 H2 TYR B 1 -5.052 2.171 -3.854 1.00 0.00 H +ATOM 128 H3 TYR B 1 -4.931 1.210 -2.521 1.00 0.00 H +ATOM 129 CA TYR B 1 -3.259 1.416 -3.685 1.00 0.00 C +ATOM 130 HA TYR B 1 -3.115 1.641 -4.732 1.00 0.00 H +ATOM 131 CB TYR B 1 -2.562 2.453 -2.775 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.599 2.681 -3.285 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -3.034 3.386 -2.973 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.460 2.346 -1.255 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.399 1.086 -0.614 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.027 0.185 -1.112 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -2.705 0.957 0.679 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -2.577 -0.011 1.138 1.00 0.00 H +ATOM 139 CZ TYR B 1 -2.965 2.022 1.538 1.00 0.00 C +ATOM 140 OH TYR B 1 -3.445 1.750 2.755 1.00 0.00 O +ATOM 141 HH TYR B 1 -3.207 0.918 3.096 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -2.887 3.276 0.932 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -3.014 4.100 1.582 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -2.751 3.425 -0.463 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.853 4.379 -0.864 1.00 0.00 H +ATOM 146 C TYR B 1 -2.645 0.041 -3.524 1.00 0.00 C +ATOM 147 O TYR B 1 -3.189 -0.854 -2.923 1.00 0.00 O +ATOM 148 N TYR B 2 -1.370 -0.088 -3.899 1.00 0.00 N +ATOM 149 H TYR B 2 -1.095 0.750 -4.400 1.00 0.00 H +ATOM 150 CA TYR B 2 -0.475 -1.130 -3.319 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.760 -1.224 -2.273 1.00 0.00 H +ATOM 152 CB TYR B 2 -0.709 -2.547 -3.984 1.00 0.00 C +ATOM 153 HB2 TYR B 2 -1.749 -2.397 -4.469 1.00 0.00 H +ATOM 154 HB3 TYR B 2 0.040 -2.778 -4.813 1.00 0.00 H +ATOM 155 CG TYR B 2 -0.767 -3.646 -2.971 1.00 0.00 C +ATOM 156 CD1 TYR B 2 0.098 -4.720 -3.072 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.754 -4.786 -3.867 1.00 0.00 H +ATOM 158 CE1 TYR B 2 0.066 -5.842 -2.158 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.703 -6.680 -2.381 1.00 0.00 H +ATOM 160 CZ TYR B 2 -0.873 -5.813 -1.133 1.00 0.00 C +ATOM 161 OH TYR B 2 -0.857 -6.701 -0.110 1.00 0.00 O +ATOM 162 HH TYR B 2 0.045 -6.938 0.107 1.00 0.00 H +ATOM 163 CE2 TYR B 2 -1.853 -4.788 -1.102 1.00 0.00 C +ATOM 164 HE2 TYR B 2 -2.602 -4.798 -0.257 1.00 0.00 H +ATOM 165 CD2 TYR B 2 -1.775 -3.718 -1.967 1.00 0.00 C +ATOM 166 HD2 TYR B 2 -2.415 -2.899 -1.859 1.00 0.00 H +ATOM 167 C TYR B 2 1.012 -0.762 -3.369 1.00 0.00 C +ATOM 168 O TYR B 2 1.904 -1.496 -3.674 1.00 0.00 O +ATOM 169 N TYR B 3 1.468 0.474 -2.955 1.00 0.00 N +ATOM 170 H TYR B 3 2.512 0.451 -3.068 1.00 0.00 H +ATOM 171 CA TYR B 3 0.867 1.435 -2.004 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.183 1.334 -1.989 1.00 0.00 H +ATOM 173 CB TYR B 3 1.313 1.104 -0.571 1.00 0.00 C +ATOM 174 HB2 TYR B 3 1.127 0.078 -0.459 1.00 0.00 H +ATOM 175 HB3 TYR B 3 2.397 1.246 -0.560 1.00 0.00 H +ATOM 176 CG TYR B 3 0.667 1.770 0.615 1.00 0.00 C +ATOM 177 CD1 TYR B 3 0.251 0.994 1.723 1.00 0.00 C +ATOM 178 HD1 TYR B 3 0.225 -0.095 1.576 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -0.078 1.577 2.979 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -0.341 0.935 3.818 1.00 0.00 H +ATOM 181 CZ TYR B 3 0.075 2.923 3.252 1.00 0.00 C +ATOM 182 OH TYR B 3 0.323 3.345 4.515 1.00 0.00 O +ATOM 183 HH TYR B 3 0.323 2.646 5.161 1.00 0.00 H +ATOM 184 CE2 TYR B 3 0.502 3.696 2.169 1.00 0.00 C +ATOM 185 HE2 TYR B 3 0.706 4.740 2.223 1.00 0.00 H +ATOM 186 CD2 TYR B 3 0.738 3.172 0.854 1.00 0.00 C +ATOM 187 HD2 TYR B 3 1.195 3.832 0.103 1.00 0.00 H +ATOM 188 C TYR B 3 1.127 2.942 -2.288 1.00 0.00 C +ATOM 189 O TYR B 3 0.232 3.790 -2.121 1.00 0.00 O +ATOM 190 N TYR B 4 2.304 3.418 -2.770 1.00 0.00 N +ATOM 191 H TYR B 4 2.344 4.415 -2.909 1.00 0.00 H +ATOM 192 CA TYR B 4 3.532 2.788 -3.210 1.00 0.00 C +ATOM 193 HA TYR B 4 3.578 1.762 -2.880 1.00 0.00 H +ATOM 194 CB TYR B 4 3.654 2.942 -4.723 1.00 0.00 C +ATOM 195 HB2 TYR B 4 3.899 3.966 -4.916 1.00 0.00 H +ATOM 196 HB3 TYR B 4 4.421 2.314 -5.158 1.00 0.00 H +ATOM 197 CG TYR B 4 2.397 2.552 -5.444 1.00 0.00 C +ATOM 198 CD1 TYR B 4 1.350 3.533 -5.635 1.00 0.00 C +ATOM 199 HD1 TYR B 4 1.411 4.517 -5.290 1.00 0.00 H +ATOM 200 CE1 TYR B 4 0.085 3.074 -6.108 1.00 0.00 C +ATOM 201 HE1 TYR B 4 -0.740 3.775 -6.129 1.00 0.00 H +ATOM 202 CZ TYR B 4 -0.127 1.737 -6.501 1.00 0.00 C +ATOM 203 OH TYR B 4 -1.320 1.298 -6.848 1.00 0.00 O +ATOM 204 HH TYR B 4 -2.031 1.930 -6.684 1.00 0.00 H +ATOM 205 CE2 TYR B 4 0.918 0.851 -6.405 1.00 0.00 C +ATOM 206 HE2 TYR B 4 0.809 -0.151 -6.686 1.00 0.00 H +ATOM 207 CD2 TYR B 4 2.202 1.211 -5.877 1.00 0.00 C +ATOM 208 HD2 TYR B 4 2.844 0.459 -5.640 1.00 0.00 H +ATOM 209 C TYR B 4 4.706 3.279 -2.416 1.00 0.00 C +ATOM 210 O TYR B 4 5.786 2.789 -2.731 1.00 0.00 O +ATOM 211 N TYR B 5 4.519 4.123 -1.354 1.00 0.00 N +ATOM 212 H TYR B 5 3.552 4.170 -1.091 1.00 0.00 H +ATOM 213 CA TYR B 5 5.343 4.195 -0.156 1.00 0.00 C +ATOM 214 HA TYR B 5 6.383 3.869 -0.342 1.00 0.00 H +ATOM 215 CB TYR B 5 5.267 5.652 0.319 1.00 0.00 C +ATOM 216 HB2 TYR B 5 5.438 5.647 1.385 1.00 0.00 H +ATOM 217 HB3 TYR B 5 6.135 6.109 -0.113 1.00 0.00 H +ATOM 218 CG TYR B 5 3.965 6.390 -0.040 1.00 0.00 C +ATOM 219 CD1 TYR B 5 3.907 7.281 -1.140 1.00 0.00 C +ATOM 220 HD1 TYR B 5 4.729 7.435 -1.722 1.00 0.00 H +ATOM 221 CE1 TYR B 5 2.662 7.857 -1.544 1.00 0.00 C +ATOM 222 HE1 TYR B 5 2.584 8.532 -2.389 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.500 7.424 -0.841 1.00 0.00 C +ATOM 224 OH TYR B 5 0.363 7.818 -1.401 1.00 0.00 O +ATOM 225 HH TYR B 5 -0.354 7.436 -0.896 1.00 0.00 H +ATOM 226 CE2 TYR B 5 1.562 6.608 0.239 1.00 0.00 C +ATOM 227 HE2 TYR B 5 0.600 6.325 0.667 1.00 0.00 H +ATOM 228 CD2 TYR B 5 2.780 6.052 0.645 1.00 0.00 C +ATOM 229 HD2 TYR B 5 2.819 5.541 1.543 1.00 0.00 H +ATOM 230 C TYR B 5 4.796 3.226 0.890 1.00 0.00 C +ATOM 231 O TYR B 5 5.467 2.554 1.666 1.00 0.00 O +ATOM 232 OXT TYR B 5 3.570 3.162 0.953 1.00 0.00 O TER 233 TYR B 5 -ATOM 234 N VAL C 1 2.114 -5.025 -0.694 1.00 0.00 N -ATOM 235 H VAL C 1 2.571 -4.612 -1.543 1.00 0.00 H -ATOM 236 H2 VAL C 1 1.544 -4.364 -0.123 1.00 0.00 H -ATOM 237 H3 VAL C 1 1.517 -5.799 -0.998 1.00 0.00 H -ATOM 238 CA VAL C 1 3.228 -5.571 0.085 1.00 0.00 C -ATOM 239 HA VAL C 1 3.655 -4.665 0.499 1.00 0.00 H -ATOM 240 CB VAL C 1 2.788 -6.304 1.374 1.00 0.00 C -ATOM 241 HB VAL C 1 1.878 -5.912 1.806 1.00 0.00 H -ATOM 242 CG1 VAL C 1 2.476 -7.775 1.153 1.00 0.00 C -ATOM 243 HG11 VAL C 1 3.442 -8.324 1.131 1.00 0.00 H -ATOM 244 HG12 VAL C 1 1.900 -8.228 1.991 1.00 0.00 H -ATOM 245 HG13 VAL C 1 1.957 -7.895 0.216 1.00 0.00 H -ATOM 246 CG2 VAL C 1 3.797 -6.089 2.560 1.00 0.00 C -ATOM 247 HG21 VAL C 1 3.836 -5.070 2.890 1.00 0.00 H -ATOM 248 HG22 VAL C 1 3.393 -6.674 3.343 1.00 0.00 H -ATOM 249 HG23 VAL C 1 4.744 -6.433 2.132 1.00 0.00 H -ATOM 250 C VAL C 1 4.397 -6.123 -0.643 1.00 0.00 C -ATOM 251 O VAL C 1 4.798 -7.263 -0.461 1.00 0.00 O -ATOM 252 N VAL C 2 5.081 -5.278 -1.381 1.00 0.00 N -ATOM 253 H VAL C 2 4.539 -4.573 -1.884 1.00 0.00 H -ATOM 254 CA VAL C 2 6.493 -5.073 -1.133 1.00 0.00 C -ATOM 255 HA VAL C 2 6.890 -5.902 -0.563 1.00 0.00 H -ATOM 256 CB VAL C 2 7.301 -5.230 -2.480 1.00 0.00 C -ATOM 257 HB VAL C 2 7.285 -6.236 -2.805 1.00 0.00 H -ATOM 258 CG1 VAL C 2 6.764 -4.277 -3.567 1.00 0.00 C -ATOM 259 HG11 VAL C 2 6.477 -3.257 -3.231 1.00 0.00 H -ATOM 260 HG12 VAL C 2 7.507 -4.177 -4.353 1.00 0.00 H -ATOM 261 HG13 VAL C 2 5.778 -4.733 -3.890 1.00 0.00 H -ATOM 262 CG2 VAL C 2 8.828 -4.969 -2.263 1.00 0.00 C -ATOM 263 HG21 VAL C 2 9.269 -5.711 -1.579 1.00 0.00 H -ATOM 264 HG22 VAL C 2 9.356 -5.008 -3.256 1.00 0.00 H -ATOM 265 HG23 VAL C 2 9.013 -3.981 -1.689 1.00 0.00 H -ATOM 266 C VAL C 2 6.778 -3.849 -0.209 1.00 0.00 C -ATOM 267 O VAL C 2 6.535 -4.063 0.974 1.00 0.00 O -ATOM 268 N VAL C 3 6.910 -2.592 -0.673 1.00 0.00 N -ATOM 269 H VAL C 3 6.885 -2.421 -1.664 1.00 0.00 H -ATOM 270 CA VAL C 3 6.915 -1.234 0.024 1.00 0.00 C -ATOM 271 HA VAL C 3 6.152 -1.361 0.727 1.00 0.00 H -ATOM 272 CB VAL C 3 8.261 -1.116 0.807 1.00 0.00 C -ATOM 273 HB VAL C 3 8.563 -2.136 1.078 1.00 0.00 H -ATOM 274 CG1 VAL C 3 9.283 -0.454 -0.162 1.00 0.00 C -ATOM 275 HG11 VAL C 3 9.199 0.600 -0.339 1.00 0.00 H -ATOM 276 HG12 VAL C 3 10.287 -0.450 0.272 1.00 0.00 H -ATOM 277 HG13 VAL C 3 9.323 -1.069 -1.099 1.00 0.00 H -ATOM 278 CG2 VAL C 3 8.165 -0.346 2.071 1.00 0.00 C -ATOM 279 HG21 VAL C 3 7.492 -0.721 2.851 1.00 0.00 H -ATOM 280 HG22 VAL C 3 9.133 -0.153 2.460 1.00 0.00 H -ATOM 281 HG23 VAL C 3 7.638 0.624 1.898 1.00 0.00 H -ATOM 282 C VAL C 3 6.663 -0.079 -0.989 1.00 0.00 C -ATOM 283 O VAL C 3 6.661 -0.353 -2.187 1.00 0.00 O -ATOM 284 N VAL C 4 6.462 1.155 -0.568 1.00 0.00 N -ATOM 285 H VAL C 4 6.373 1.213 0.441 1.00 0.00 H -ATOM 286 CA VAL C 4 6.254 2.299 -1.543 1.00 0.00 C -ATOM 287 HA VAL C 4 6.824 2.124 -2.448 1.00 0.00 H -ATOM 288 CB VAL C 4 4.833 2.457 -2.053 1.00 0.00 C -ATOM 289 HB VAL C 4 4.484 1.448 -2.170 1.00 0.00 H -ATOM 290 CG1 VAL C 4 3.811 3.266 -1.181 1.00 0.00 C -ATOM 291 HG11 VAL C 4 4.176 4.325 -1.050 1.00 0.00 H -ATOM 292 HG12 VAL C 4 2.874 3.163 -1.725 1.00 0.00 H -ATOM 293 HG13 VAL C 4 3.585 2.788 -0.214 1.00 0.00 H -ATOM 294 CG2 VAL C 4 4.805 2.925 -3.522 1.00 0.00 C -ATOM 295 HG21 VAL C 4 5.310 2.146 -4.099 1.00 0.00 H -ATOM 296 HG22 VAL C 4 3.790 3.055 -3.900 1.00 0.00 H -ATOM 297 HG23 VAL C 4 5.368 3.825 -3.658 1.00 0.00 H -ATOM 298 C VAL C 4 6.849 3.540 -0.970 1.00 0.00 C -ATOM 299 O VAL C 4 6.623 4.616 -1.522 1.00 0.00 O -ATOM 300 N VAL C 5 7.575 3.421 0.134 1.00 0.00 N -ATOM 301 H VAL C 5 7.620 2.430 0.452 1.00 0.00 H -ATOM 302 CA VAL C 5 8.228 4.437 0.981 1.00 0.00 C -ATOM 303 HA VAL C 5 8.531 5.269 0.347 1.00 0.00 H -ATOM 304 CB VAL C 5 7.272 5.004 2.038 1.00 0.00 C -ATOM 305 HB VAL C 5 6.323 4.912 1.479 1.00 0.00 H -ATOM 306 CG1 VAL C 5 7.295 4.099 3.229 1.00 0.00 C -ATOM 307 HG11 VAL C 5 8.195 4.228 3.861 1.00 0.00 H -ATOM 308 HG12 VAL C 5 6.415 4.314 3.879 1.00 0.00 H -ATOM 309 HG13 VAL C 5 7.085 3.075 2.961 1.00 0.00 H -ATOM 310 CG2 VAL C 5 7.384 6.488 2.363 1.00 0.00 C -ATOM 311 HG21 VAL C 5 7.087 7.000 1.447 1.00 0.00 H -ATOM 312 HG22 VAL C 5 6.681 6.755 3.197 1.00 0.00 H -ATOM 313 HG23 VAL C 5 8.404 6.787 2.650 1.00 0.00 H -ATOM 314 C VAL C 5 9.579 3.996 1.577 1.00 0.00 C -ATOM 315 O VAL C 5 9.607 2.776 1.929 1.00 0.00 O -ATOM 316 OXT VAL C 5 10.427 4.859 1.752 1.00 0.00 O +ATOM 234 N VAL C 1 3.109 1.864 3.114 1.00 0.00 N +ATOM 235 H VAL C 1 3.760 2.258 2.397 1.00 0.00 H +ATOM 236 H2 VAL C 1 3.209 2.375 3.975 1.00 0.00 H +ATOM 237 H3 VAL C 1 2.101 1.942 2.866 1.00 0.00 H +ATOM 238 CA VAL C 1 3.461 0.410 3.204 1.00 0.00 C +ATOM 239 HA VAL C 1 4.497 0.289 3.455 1.00 0.00 H +ATOM 240 CB VAL C 1 2.647 -0.325 4.315 1.00 0.00 C +ATOM 241 HB VAL C 1 1.599 -0.429 4.001 1.00 0.00 H +ATOM 242 CG1 VAL C 1 3.241 -1.672 4.815 1.00 0.00 C +ATOM 243 HG11 VAL C 1 4.186 -1.511 5.327 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.549 -2.068 5.612 1.00 0.00 H +ATOM 245 HG13 VAL C 1 3.343 -2.360 3.943 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.636 0.575 5.646 1.00 0.00 C +ATOM 247 HG21 VAL C 1 2.060 1.507 5.532 1.00 0.00 H +ATOM 248 HG22 VAL C 1 2.069 0.016 6.498 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.625 0.638 5.996 1.00 0.00 H +ATOM 250 C VAL C 1 3.270 -0.257 1.870 1.00 0.00 C +ATOM 251 O VAL C 1 2.328 -1.039 1.574 1.00 0.00 O +ATOM 252 N VAL C 2 4.218 -0.040 0.944 1.00 0.00 N +ATOM 253 H VAL C 2 4.936 0.640 1.235 1.00 0.00 H +ATOM 254 CA VAL C 2 4.283 -0.793 -0.367 1.00 0.00 C +ATOM 255 HA VAL C 2 3.291 -0.833 -0.743 1.00 0.00 H +ATOM 256 CB VAL C 2 5.273 -0.122 -1.301 1.00 0.00 C +ATOM 257 HB VAL C 2 4.952 0.887 -1.475 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.706 -0.134 -0.777 1.00 0.00 C +ATOM 259 HG11 VAL C 2 6.993 -1.216 -0.598 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.343 0.228 -1.560 1.00 0.00 H +ATOM 261 HG13 VAL C 2 6.815 0.480 0.146 1.00 0.00 H +ATOM 262 CG2 VAL C 2 5.335 -0.660 -2.697 1.00 0.00 C +ATOM 263 HG21 VAL C 2 4.316 -0.798 -3.015 1.00 0.00 H +ATOM 264 HG22 VAL C 2 5.799 0.068 -3.311 1.00 0.00 H +ATOM 265 HG23 VAL C 2 5.905 -1.543 -2.685 1.00 0.00 H +ATOM 266 C VAL C 2 4.750 -2.276 -0.123 1.00 0.00 C +ATOM 267 O VAL C 2 5.435 -2.493 0.869 1.00 0.00 O +ATOM 268 N VAL C 3 4.522 -3.193 -1.038 1.00 0.00 N +ATOM 269 H VAL C 3 3.993 -2.844 -1.813 1.00 0.00 H +ATOM 270 CA VAL C 3 4.619 -4.676 -0.870 1.00 0.00 C +ATOM 271 HA VAL C 3 4.192 -4.927 0.105 1.00 0.00 H +ATOM 272 CB VAL C 3 3.613 -5.330 -1.805 1.00 0.00 C +ATOM 273 HB VAL C 3 2.642 -4.915 -1.645 1.00 0.00 H +ATOM 274 CG1 VAL C 3 4.025 -5.151 -3.272 1.00 0.00 C +ATOM 275 HG11 VAL C 3 4.867 -5.799 -3.447 1.00 0.00 H +ATOM 276 HG12 VAL C 3 3.244 -5.579 -3.890 1.00 0.00 H +ATOM 277 HG13 VAL C 3 4.084 -4.123 -3.577 1.00 0.00 H +ATOM 278 CG2 VAL C 3 3.462 -6.810 -1.451 1.00 0.00 C +ATOM 279 HG21 VAL C 3 3.010 -6.915 -0.450 1.00 0.00 H +ATOM 280 HG22 VAL C 3 2.873 -7.382 -2.177 1.00 0.00 H +ATOM 281 HG23 VAL C 3 4.439 -7.294 -1.427 1.00 0.00 H +ATOM 282 C VAL C 3 6.061 -5.223 -0.833 1.00 0.00 C +ATOM 283 O VAL C 3 6.528 -6.023 -1.613 1.00 0.00 O +ATOM 284 N VAL C 4 6.782 -4.703 0.144 1.00 0.00 N +ATOM 285 H VAL C 4 6.405 -3.836 0.589 1.00 0.00 H +ATOM 286 CA VAL C 4 8.111 -5.194 0.607 1.00 0.00 C +ATOM 287 HA VAL C 4 8.111 -6.271 0.310 1.00 0.00 H +ATOM 288 CB VAL C 4 9.187 -4.375 -0.145 1.00 0.00 C +ATOM 289 HB VAL C 4 8.783 -4.052 -1.103 1.00 0.00 H +ATOM 290 CG1 VAL C 4 9.608 -3.095 0.648 1.00 0.00 C +ATOM 291 HG11 VAL C 4 10.213 -3.469 1.514 1.00 0.00 H +ATOM 292 HG12 VAL C 4 10.282 -2.550 0.086 1.00 0.00 H +ATOM 293 HG13 VAL C 4 8.755 -2.388 0.883 1.00 0.00 H +ATOM 294 CG2 VAL C 4 10.405 -5.223 -0.509 1.00 0.00 C +ATOM 295 HG21 VAL C 4 10.092 -6.131 -1.080 1.00 0.00 H +ATOM 296 HG22 VAL C 4 11.061 -4.671 -1.150 1.00 0.00 H +ATOM 297 HG23 VAL C 4 10.967 -5.500 0.364 1.00 0.00 H +ATOM 298 C VAL C 4 8.316 -4.990 2.115 1.00 0.00 C +ATOM 299 O VAL C 4 9.308 -5.460 2.709 1.00 0.00 O +ATOM 300 N VAL C 5 7.417 -4.228 2.761 1.00 0.00 N +ATOM 301 H VAL C 5 6.570 -4.027 2.324 1.00 0.00 H +ATOM 302 CA VAL C 5 7.371 -3.809 4.141 1.00 0.00 C +ATOM 303 HA VAL C 5 8.117 -4.414 4.635 1.00 0.00 H +ATOM 304 CB VAL C 5 7.696 -2.321 4.255 1.00 0.00 C +ATOM 305 HB VAL C 5 8.761 -2.268 3.899 1.00 0.00 H +ATOM 306 CG1 VAL C 5 6.954 -1.295 3.363 1.00 0.00 C +ATOM 307 HG11 VAL C 5 5.880 -1.397 3.504 1.00 0.00 H +ATOM 308 HG12 VAL C 5 7.290 -0.303 3.609 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.220 -1.515 2.313 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.710 -1.797 5.699 1.00 0.00 C +ATOM 311 HG21 VAL C 5 8.263 -2.565 6.186 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.923 -0.746 5.782 1.00 0.00 H +ATOM 313 HG23 VAL C 5 6.655 -1.876 6.042 1.00 0.00 H +ATOM 314 C VAL C 5 5.996 -4.061 4.804 1.00 0.00 C +ATOM 315 O VAL C 5 4.976 -4.042 4.075 1.00 0.00 O +ATOM 316 OXT VAL C 5 5.970 -4.471 5.984 1.00 0.00 O TER 317 VAL C 5 ENDMDL MODEL 4 -ATOM 1 N TRP A 1 -4.267 0.418 1.517 1.00 0.00 N -ATOM 2 H TRP A 1 -3.471 0.020 2.003 1.00 0.00 H -ATOM 3 H2 TRP A 1 -4.387 1.429 1.786 1.00 0.00 H -ATOM 4 H3 TRP A 1 -4.184 0.318 0.550 1.00 0.00 H -ATOM 5 CA TRP A 1 -5.527 -0.351 1.978 1.00 0.00 C -ATOM 6 HA TRP A 1 -5.520 -0.464 3.001 1.00 0.00 H -ATOM 7 CB TRP A 1 -6.847 0.378 1.651 1.00 0.00 C -ATOM 8 HB2 TRP A 1 -7.079 0.269 0.591 1.00 0.00 H -ATOM 9 HB3 TRP A 1 -7.644 0.019 2.330 1.00 0.00 H -ATOM 10 CG TRP A 1 -6.796 1.847 1.865 1.00 0.00 C -ATOM 11 CD1 TRP A 1 -6.595 2.714 0.877 1.00 0.00 C -ATOM 12 HD1 TRP A 1 -6.528 2.482 -0.233 1.00 0.00 H -ATOM 13 NE1 TRP A 1 -6.405 3.991 1.440 1.00 0.00 N -ATOM 14 HE1 TRP A 1 -6.158 4.790 0.920 1.00 0.00 H -ATOM 15 CE2 TRP A 1 -6.426 3.930 2.822 1.00 0.00 C -ATOM 16 CZ2 TRP A 1 -6.286 4.965 3.776 1.00 0.00 C -ATOM 17 HZ2 TRP A 1 -6.048 6.012 3.474 1.00 0.00 H -ATOM 18 CH2 TRP A 1 -6.211 4.549 5.122 1.00 0.00 C -ATOM 19 HH2 TRP A 1 -6.107 5.382 5.802 1.00 0.00 H -ATOM 20 CZ3 TRP A 1 -6.537 3.226 5.499 1.00 0.00 C -ATOM 21 HZ3 TRP A 1 -6.673 2.886 6.561 1.00 0.00 H -ATOM 22 CE3 TRP A 1 -6.765 2.268 4.488 1.00 0.00 C -ATOM 23 HE3 TRP A 1 -6.902 1.246 4.721 1.00 0.00 H -ATOM 24 CD2 TRP A 1 -6.714 2.597 3.145 1.00 0.00 C -ATOM 25 C TRP A 1 -5.350 -1.751 1.463 1.00 0.00 C -ATOM 26 O TRP A 1 -4.323 -2.414 1.744 1.00 0.00 O -ATOM 27 N TRP A 2 -6.318 -2.256 0.603 1.00 0.00 N -ATOM 28 H TRP A 2 -7.013 -1.570 0.304 1.00 0.00 H -ATOM 29 CA TRP A 2 -6.344 -3.644 0.109 1.00 0.00 C -ATOM 30 HA TRP A 2 -5.273 -4.036 -0.011 1.00 0.00 H -ATOM 31 CB TRP A 2 -7.064 -4.645 1.139 1.00 0.00 C -ATOM 32 HB2 TRP A 2 -8.177 -4.376 1.286 1.00 0.00 H -ATOM 33 HB3 TRP A 2 -6.959 -5.702 0.780 1.00 0.00 H -ATOM 34 CG TRP A 2 -6.470 -4.725 2.438 1.00 0.00 C -ATOM 35 CD1 TRP A 2 -6.830 -3.938 3.518 1.00 0.00 C -ATOM 36 HD1 TRP A 2 -7.663 -3.259 3.543 1.00 0.00 H -ATOM 37 NE1 TRP A 2 -5.876 -4.133 4.454 1.00 0.00 N -ATOM 38 HE1 TRP A 2 -5.818 -3.705 5.365 1.00 0.00 H -ATOM 39 CE2 TRP A 2 -4.918 -5.021 4.003 1.00 0.00 C -ATOM 40 CZ2 TRP A 2 -3.715 -5.470 4.577 1.00 0.00 C -ATOM 41 HZ2 TRP A 2 -3.429 -5.212 5.609 1.00 0.00 H -ATOM 42 CH2 TRP A 2 -2.945 -6.470 3.891 1.00 0.00 C -ATOM 43 HH2 TRP A 2 -2.096 -6.927 4.368 1.00 0.00 H -ATOM 44 CZ3 TRP A 2 -3.461 -7.051 2.764 1.00 0.00 C -ATOM 45 HZ3 TRP A 2 -2.953 -7.966 2.402 1.00 0.00 H -ATOM 46 CE3 TRP A 2 -4.551 -6.422 2.095 1.00 0.00 C -ATOM 47 HE3 TRP A 2 -4.860 -6.824 1.176 1.00 0.00 H -ATOM 48 CD2 TRP A 2 -5.281 -5.420 2.786 1.00 0.00 C -ATOM 49 C TRP A 2 -6.868 -3.927 -1.321 1.00 0.00 C -ATOM 50 O TRP A 2 -7.168 -5.063 -1.710 1.00 0.00 O -ATOM 51 N TRP A 3 -6.937 -3.100 -2.325 1.00 0.00 N -ATOM 52 H TRP A 3 -7.224 -3.667 -3.137 1.00 0.00 H -ATOM 53 CA TRP A 3 -6.708 -1.694 -2.554 1.00 0.00 C -ATOM 54 HA TRP A 3 -6.347 -1.714 -3.655 1.00 0.00 H -ATOM 55 CB TRP A 3 -7.960 -0.774 -2.569 1.00 0.00 C -ATOM 56 HB2 TRP A 3 -8.694 -1.344 -3.171 1.00 0.00 H -ATOM 57 HB3 TRP A 3 -8.226 -0.696 -1.520 1.00 0.00 H -ATOM 58 CG TRP A 3 -7.682 0.554 -3.229 1.00 0.00 C -ATOM 59 CD1 TRP A 3 -7.908 1.734 -2.627 1.00 0.00 C -ATOM 60 HD1 TRP A 3 -8.217 1.804 -1.539 1.00 0.00 H -ATOM 61 NE1 TRP A 3 -7.407 2.774 -3.391 1.00 0.00 N -ATOM 62 HE1 TRP A 3 -7.307 3.706 -2.995 1.00 0.00 H -ATOM 63 CE2 TRP A 3 -7.004 2.327 -4.647 1.00 0.00 C -ATOM 64 CZ2 TRP A 3 -6.520 3.032 -5.787 1.00 0.00 C -ATOM 65 HZ2 TRP A 3 -6.362 4.118 -5.767 1.00 0.00 H -ATOM 66 CH2 TRP A 3 -5.947 2.318 -6.853 1.00 0.00 C -ATOM 67 HH2 TRP A 3 -5.363 2.756 -7.640 1.00 0.00 H -ATOM 68 CZ3 TRP A 3 -5.980 0.925 -6.764 1.00 0.00 C -ATOM 69 HZ3 TRP A 3 -5.481 0.313 -7.510 1.00 0.00 H -ATOM 70 CE3 TRP A 3 -6.414 0.225 -5.571 1.00 0.00 C -ATOM 71 HE3 TRP A 3 -6.228 -0.820 -5.421 1.00 0.00 H -ATOM 72 CD2 TRP A 3 -7.028 0.896 -4.518 1.00 0.00 C -ATOM 73 C TRP A 3 -5.455 -1.116 -1.901 1.00 0.00 C -ATOM 74 O TRP A 3 -5.501 -0.143 -1.167 1.00 0.00 O -ATOM 75 N TRP A 4 -4.378 -1.943 -2.011 1.00 0.00 N -ATOM 76 H TRP A 4 -4.275 -2.647 -2.727 1.00 0.00 H -ATOM 77 CA TRP A 4 -3.146 -1.809 -1.385 1.00 0.00 C -ATOM 78 HA TRP A 4 -3.387 -1.859 -0.339 1.00 0.00 H -ATOM 79 CB TRP A 4 -2.264 -3.036 -1.726 1.00 0.00 C -ATOM 80 HB2 TRP A 4 -2.663 -3.511 -2.559 1.00 0.00 H -ATOM 81 HB3 TRP A 4 -1.319 -2.667 -2.010 1.00 0.00 H -ATOM 82 CG TRP A 4 -2.023 -4.003 -0.645 1.00 0.00 C -ATOM 83 CD1 TRP A 4 -1.716 -3.765 0.700 1.00 0.00 C -ATOM 84 HD1 TRP A 4 -1.617 -2.854 1.180 1.00 0.00 H -ATOM 85 NE1 TRP A 4 -1.478 -4.961 1.268 1.00 0.00 N -ATOM 86 HE1 TRP A 4 -1.315 -5.072 2.278 1.00 0.00 H -ATOM 87 CE2 TRP A 4 -1.460 -5.995 0.346 1.00 0.00 C -ATOM 88 CZ2 TRP A 4 -1.142 -7.382 0.439 1.00 0.00 C -ATOM 89 HZ2 TRP A 4 -0.912 -7.744 1.448 1.00 0.00 H -ATOM 90 CH2 TRP A 4 -1.274 -8.272 -0.645 1.00 0.00 C -ATOM 91 HH2 TRP A 4 -1.101 -9.310 -0.567 1.00 0.00 H -ATOM 92 CZ3 TRP A 4 -1.553 -7.714 -1.894 1.00 0.00 C -ATOM 93 HZ3 TRP A 4 -1.715 -8.365 -2.770 1.00 0.00 H -ATOM 94 CE3 TRP A 4 -1.860 -6.345 -1.953 1.00 0.00 C -ATOM 95 HE3 TRP A 4 -2.197 -5.934 -2.866 1.00 0.00 H -ATOM 96 CD2 TRP A 4 -1.782 -5.457 -0.883 1.00 0.00 C -ATOM 97 C TRP A 4 -2.506 -0.434 -1.566 1.00 0.00 C -ATOM 98 O TRP A 4 -2.386 0.164 -0.515 1.00 0.00 O -ATOM 99 N TRP A 5 -2.185 0.214 -2.691 1.00 0.00 N -ATOM 100 H TRP A 5 -1.842 1.102 -2.466 1.00 0.00 H -ATOM 101 CA TRP A 5 -2.617 -0.005 -4.082 1.00 0.00 C -ATOM 102 HA TRP A 5 -3.709 0.365 -4.156 1.00 0.00 H -ATOM 103 CB TRP A 5 -1.775 0.895 -4.988 1.00 0.00 C -ATOM 104 HB2 TRP A 5 -0.744 0.593 -4.937 1.00 0.00 H -ATOM 105 HB3 TRP A 5 -2.118 0.638 -5.991 1.00 0.00 H -ATOM 106 CG TRP A 5 -2.008 2.370 -4.805 1.00 0.00 C -ATOM 107 CD1 TRP A 5 -3.176 2.986 -4.596 1.00 0.00 C -ATOM 108 HD1 TRP A 5 -4.064 2.354 -4.582 1.00 0.00 H -ATOM 109 NE1 TRP A 5 -3.030 4.328 -4.402 1.00 0.00 N -ATOM 110 HE1 TRP A 5 -3.810 5.006 -4.379 1.00 0.00 H -ATOM 111 CE2 TRP A 5 -1.713 4.715 -4.511 1.00 0.00 C -ATOM 112 CZ2 TRP A 5 -1.036 5.964 -4.411 1.00 0.00 C -ATOM 113 HZ2 TRP A 5 -1.581 6.851 -4.275 1.00 0.00 H -ATOM 114 CH2 TRP A 5 0.323 5.987 -4.550 1.00 0.00 C -ATOM 115 HH2 TRP A 5 0.799 6.979 -4.482 1.00 0.00 H -ATOM 116 CZ3 TRP A 5 1.039 4.796 -4.800 1.00 0.00 C -ATOM 117 HZ3 TRP A 5 2.096 4.919 -5.030 1.00 0.00 H -ATOM 118 CE3 TRP A 5 0.365 3.555 -4.851 1.00 0.00 C -ATOM 119 HE3 TRP A 5 0.890 2.562 -5.041 1.00 0.00 H -ATOM 120 CD2 TRP A 5 -1.059 3.476 -4.740 1.00 0.00 C -ATOM 121 C TRP A 5 -2.682 -1.473 -4.494 1.00 0.00 C -ATOM 122 O TRP A 5 -1.636 -2.086 -4.728 1.00 0.00 O -ATOM 123 OXT TRP A 5 -3.860 -1.961 -4.575 1.00 0.00 O +ATOM 1 N TRP A 1 -0.471 -6.315 3.082 1.00 0.00 N +ATOM 2 H TRP A 1 0.219 -5.571 2.884 1.00 0.00 H +ATOM 3 H2 TRP A 1 -0.108 -7.154 2.658 1.00 0.00 H +ATOM 4 H3 TRP A 1 -0.524 -6.320 4.075 1.00 0.00 H +ATOM 5 CA TRP A 1 -1.843 -5.946 2.660 1.00 0.00 C +ATOM 6 HA TRP A 1 -1.854 -5.482 1.699 1.00 0.00 H +ATOM 7 CB TRP A 1 -2.802 -7.153 2.585 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -2.428 -7.842 1.805 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -2.826 -7.723 3.547 1.00 0.00 H +ATOM 10 CG TRP A 1 -4.253 -6.882 2.268 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -5.138 -6.395 3.178 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -4.997 -6.251 4.220 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.299 -5.939 2.640 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -7.062 -5.452 3.082 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -6.252 -6.132 1.244 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -7.074 -5.766 0.220 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -7.960 -5.250 0.315 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.672 -5.909 -1.107 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -7.267 -5.497 -1.893 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.395 -6.408 -1.381 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -5.108 -6.378 -2.401 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -4.556 -6.805 -0.346 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -3.584 -7.233 -0.612 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -4.934 -6.641 0.998 1.00 0.00 C +ATOM 25 C TRP A 1 -2.451 -4.849 3.549 1.00 0.00 C +ATOM 26 O TRP A 1 -2.024 -4.639 4.679 1.00 0.00 O +ATOM 27 N TRP A 2 -3.297 -3.992 2.935 1.00 0.00 N +ATOM 28 H TRP A 2 -3.654 -4.330 2.094 1.00 0.00 H +ATOM 29 CA TRP A 2 -3.536 -2.573 3.153 1.00 0.00 C +ATOM 30 HA TRP A 2 -4.069 -2.380 4.084 1.00 0.00 H +ATOM 31 CB TRP A 2 -2.173 -1.805 3.191 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -2.447 -0.855 2.754 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -1.723 -1.697 4.184 1.00 0.00 H +ATOM 34 CG TRP A 2 -1.075 -2.367 2.299 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -1.005 -2.300 0.940 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -1.672 -1.793 0.271 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -0.018 -3.106 0.534 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -0.011 -3.296 -0.457 1.00 0.00 H +ATOM 39 CE2 TRP A 2 0.680 -3.713 1.523 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 1.705 -4.584 1.433 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 1.928 -5.044 0.500 1.00 0.00 H +ATOM 42 CH2 TRP A 2 2.341 -4.923 2.635 1.00 0.00 C +ATOM 43 HH2 TRP A 2 3.168 -5.590 2.704 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 1.908 -4.382 3.854 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 2.522 -4.661 4.682 1.00 0.00 H +ATOM 46 CE3 TRP A 2 0.774 -3.510 3.887 1.00 0.00 C +ATOM 47 HE3 TRP A 2 0.468 -3.104 4.826 1.00 0.00 H +ATOM 48 CD2 TRP A 2 0.123 -3.163 2.709 1.00 0.00 C +ATOM 49 C TRP A 2 -4.310 -2.061 1.895 1.00 0.00 C +ATOM 50 O TRP A 2 -4.218 -2.720 0.884 1.00 0.00 O +ATOM 51 N TRP A 3 -5.001 -0.899 1.872 1.00 0.00 N +ATOM 52 H TRP A 3 -4.819 -0.169 2.518 1.00 0.00 H +ATOM 53 CA TRP A 3 -5.557 -0.553 0.592 1.00 0.00 C +ATOM 54 HA TRP A 3 -4.799 -0.841 -0.152 1.00 0.00 H +ATOM 55 CB TRP A 3 -6.791 -1.272 0.342 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -6.717 -2.327 0.428 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.580 -0.875 0.952 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.320 -1.026 -1.080 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.204 -0.114 -1.513 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.734 0.587 -0.753 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -8.144 0.058 -2.902 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -8.295 1.019 -3.276 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.349 -0.885 -3.486 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -6.873 -1.200 -4.827 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -7.420 -0.577 -5.611 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -5.795 -2.089 -4.975 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -5.341 -2.286 -5.950 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.342 -2.867 -3.899 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -4.517 -3.638 -4.016 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -5.822 -2.637 -2.573 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -5.408 -3.249 -1.765 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.793 -1.635 -2.324 1.00 0.00 C +ATOM 73 C TRP A 3 -5.689 0.976 0.237 1.00 0.00 C +ATOM 74 O TRP A 3 -5.623 1.361 -0.986 1.00 0.00 O +ATOM 75 N TRP A 4 -5.856 1.901 1.174 1.00 0.00 N +ATOM 76 H TRP A 4 -5.532 1.679 2.153 1.00 0.00 H +ATOM 77 CA TRP A 4 -6.663 3.125 1.162 1.00 0.00 C +ATOM 78 HA TRP A 4 -7.657 2.693 1.243 1.00 0.00 H +ATOM 79 CB TRP A 4 -6.421 3.926 2.444 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -7.335 4.455 2.609 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -6.330 3.202 3.307 1.00 0.00 H +ATOM 82 CG TRP A 4 -5.313 4.947 2.564 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -5.164 5.993 1.748 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -5.810 6.282 0.921 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -4.143 6.822 2.039 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -3.804 7.512 1.403 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -3.586 6.343 3.188 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -2.474 6.788 3.854 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -2.065 7.736 3.580 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -2.001 6.025 4.945 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.062 6.319 5.412 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -2.642 4.894 5.392 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -2.337 4.293 6.184 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -3.825 4.501 4.765 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -4.330 3.594 4.965 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -4.280 5.192 3.625 1.00 0.00 C +ATOM 97 C TRP A 4 -6.930 4.008 -0.125 1.00 0.00 C +ATOM 98 O TRP A 4 -7.921 4.691 -0.128 1.00 0.00 O +ATOM 99 N TRP A 5 -6.189 3.924 -1.267 1.00 0.00 N +ATOM 100 H TRP A 5 -5.461 3.276 -1.269 1.00 0.00 H +ATOM 101 CA TRP A 5 -6.611 4.489 -2.554 1.00 0.00 C +ATOM 102 HA TRP A 5 -7.409 5.211 -2.375 1.00 0.00 H +ATOM 103 CB TRP A 5 -5.428 5.146 -3.254 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -4.853 4.309 -3.600 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -5.888 5.724 -4.071 1.00 0.00 H +ATOM 106 CG TRP A 5 -4.522 6.099 -2.510 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.180 6.096 -2.595 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -2.607 5.497 -3.220 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.584 7.093 -1.873 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -1.569 7.222 -1.743 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -3.569 7.851 -1.216 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -3.477 8.977 -0.418 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.513 9.305 -0.147 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -4.645 9.452 0.162 1.00 0.00 C +ATOM 115 HH2 TRP A 5 -4.620 10.251 0.864 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 -5.904 8.847 -0.086 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 -6.792 9.261 0.449 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -5.984 7.822 -1.074 1.00 0.00 C +ATOM 119 HE3 TRP A 5 -6.951 7.341 -1.251 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -4.818 7.293 -1.685 1.00 0.00 C +ATOM 121 C TRP A 5 -7.309 3.421 -3.404 1.00 0.00 C +ATOM 122 O TRP A 5 -8.418 2.995 -2.953 1.00 0.00 O +ATOM 123 OXT TRP A 5 -6.673 2.877 -4.392 1.00 0.00 O TER 124 TRP A 5 -ATOM 125 N TYR B 1 -0.050 4.636 -1.635 1.00 0.00 N -ATOM 126 H TYR B 1 -0.521 5.505 -1.404 1.00 0.00 H -ATOM 127 H2 TYR B 1 -0.484 4.271 -2.455 1.00 0.00 H -ATOM 128 H3 TYR B 1 0.900 4.898 -1.757 1.00 0.00 H -ATOM 129 CA TYR B 1 -0.028 3.753 -0.445 1.00 0.00 C -ATOM 130 HA TYR B 1 0.956 3.853 0.053 1.00 0.00 H -ATOM 131 CB TYR B 1 -1.253 3.997 0.485 1.00 0.00 C -ATOM 132 HB2 TYR B 1 -1.289 3.177 1.143 1.00 0.00 H -ATOM 133 HB3 TYR B 1 -1.109 4.817 1.198 1.00 0.00 H -ATOM 134 CG TYR B 1 -2.571 4.275 -0.129 1.00 0.00 C -ATOM 135 CD1 TYR B 1 -3.187 3.295 -1.011 1.00 0.00 C -ATOM 136 HD1 TYR B 1 -2.747 2.347 -1.212 1.00 0.00 H -ATOM 137 CE1 TYR B 1 -4.429 3.567 -1.587 1.00 0.00 C -ATOM 138 HE1 TYR B 1 -4.908 2.799 -2.118 1.00 0.00 H -ATOM 139 CZ TYR B 1 -5.099 4.789 -1.367 1.00 0.00 C -ATOM 140 OH TYR B 1 -6.316 5.007 -1.883 1.00 0.00 O -ATOM 141 HH TYR B 1 -6.853 4.219 -1.989 1.00 0.00 H -ATOM 142 CE2 TYR B 1 -4.518 5.730 -0.514 1.00 0.00 C -ATOM 143 HE2 TYR B 1 -5.056 6.638 -0.400 1.00 0.00 H -ATOM 144 CD2 TYR B 1 -3.276 5.452 0.133 1.00 0.00 C -ATOM 145 HD2 TYR B 1 -2.780 6.172 0.743 1.00 0.00 H -ATOM 146 C TYR B 1 -0.014 2.327 -0.970 1.00 0.00 C -ATOM 147 O TYR B 1 -0.371 2.083 -2.082 1.00 0.00 O -ATOM 148 N TYR B 2 0.548 1.389 -0.212 1.00 0.00 N -ATOM 149 H TYR B 2 0.995 1.663 0.647 1.00 0.00 H -ATOM 150 CA TYR B 2 0.726 0.018 -0.749 1.00 0.00 C -ATOM 151 HA TYR B 2 -0.068 -0.256 -1.463 1.00 0.00 H -ATOM 152 CB TYR B 2 2.024 0.011 -1.629 1.00 0.00 C -ATOM 153 HB2 TYR B 2 2.012 0.831 -2.257 1.00 0.00 H -ATOM 154 HB3 TYR B 2 2.797 0.214 -1.002 1.00 0.00 H -ATOM 155 CG TYR B 2 2.231 -1.231 -2.430 1.00 0.00 C -ATOM 156 CD1 TYR B 2 1.156 -1.779 -3.151 1.00 0.00 C -ATOM 157 HD1 TYR B 2 0.222 -1.297 -3.244 1.00 0.00 H -ATOM 158 CE1 TYR B 2 1.248 -3.062 -3.665 1.00 0.00 C -ATOM 159 HE1 TYR B 2 0.456 -3.608 -4.164 1.00 0.00 H -ATOM 160 CZ TYR B 2 2.462 -3.776 -3.527 1.00 0.00 C -ATOM 161 OH TYR B 2 2.369 -5.043 -3.906 1.00 0.00 O -ATOM 162 HH TYR B 2 3.172 -5.503 -4.109 1.00 0.00 H -ATOM 163 CE2 TYR B 2 3.546 -3.191 -2.905 1.00 0.00 C -ATOM 164 HE2 TYR B 2 4.513 -3.679 -3.073 1.00 0.00 H -ATOM 165 CD2 TYR B 2 3.392 -1.938 -2.332 1.00 0.00 C -ATOM 166 HD2 TYR B 2 4.338 -1.574 -1.815 1.00 0.00 H -ATOM 167 C TYR B 2 0.604 -1.111 0.283 1.00 0.00 C -ATOM 168 O TYR B 2 0.822 -2.261 -0.087 1.00 0.00 O -ATOM 169 N TYR B 3 0.222 -0.955 1.586 1.00 0.00 N -ATOM 170 H TYR B 3 0.306 -1.854 2.046 1.00 0.00 H -ATOM 171 CA TYR B 3 0.550 0.196 2.477 1.00 0.00 C -ATOM 172 HA TYR B 3 0.100 1.130 2.258 1.00 0.00 H -ATOM 173 CB TYR B 3 0.004 -0.062 3.905 1.00 0.00 C -ATOM 174 HB2 TYR B 3 0.228 0.813 4.494 1.00 0.00 H -ATOM 175 HB3 TYR B 3 0.511 -0.905 4.358 1.00 0.00 H -ATOM 176 CG TYR B 3 -1.444 -0.189 4.050 1.00 0.00 C -ATOM 177 CD1 TYR B 3 -1.907 -1.530 3.833 1.00 0.00 C -ATOM 178 HD1 TYR B 3 -1.202 -2.310 3.548 1.00 0.00 H -ATOM 179 CE1 TYR B 3 -3.233 -1.912 4.237 1.00 0.00 C -ATOM 180 HE1 TYR B 3 -3.511 -2.911 4.246 1.00 0.00 H -ATOM 181 CZ TYR B 3 -4.121 -0.866 4.666 1.00 0.00 C -ATOM 182 OH TYR B 3 -5.408 -1.211 5.031 1.00 0.00 O -ATOM 183 HH TYR B 3 -5.668 -2.170 5.073 1.00 0.00 H -ATOM 184 CE2 TYR B 3 -3.655 0.492 4.684 1.00 0.00 C -ATOM 185 HE2 TYR B 3 -4.367 1.257 4.947 1.00 0.00 H -ATOM 186 CD2 TYR B 3 -2.303 0.848 4.509 1.00 0.00 C -ATOM 187 HD2 TYR B 3 -1.939 1.846 4.681 1.00 0.00 H -ATOM 188 C TYR B 3 2.103 0.443 2.423 1.00 0.00 C -ATOM 189 O TYR B 3 2.777 0.387 1.443 1.00 0.00 O -ATOM 190 N TYR B 4 2.689 0.756 3.619 1.00 0.00 N -ATOM 191 H TYR B 4 2.033 0.903 4.427 1.00 0.00 H -ATOM 192 CA TYR B 4 4.115 0.953 3.813 1.00 0.00 C -ATOM 193 HA TYR B 4 4.264 1.340 4.797 1.00 0.00 H -ATOM 194 CB TYR B 4 4.777 -0.439 3.803 1.00 0.00 C -ATOM 195 HB2 TYR B 4 5.409 -0.463 2.923 1.00 0.00 H -ATOM 196 HB3 TYR B 4 5.436 -0.457 4.616 1.00 0.00 H -ATOM 197 CG TYR B 4 3.823 -1.641 3.856 1.00 0.00 C -ATOM 198 CD1 TYR B 4 3.376 -2.279 2.678 1.00 0.00 C -ATOM 199 HD1 TYR B 4 3.741 -2.012 1.656 1.00 0.00 H -ATOM 200 CE1 TYR B 4 2.417 -3.310 2.683 1.00 0.00 C -ATOM 201 HE1 TYR B 4 2.142 -3.686 1.711 1.00 0.00 H -ATOM 202 CZ TYR B 4 1.772 -3.635 3.869 1.00 0.00 C -ATOM 203 OH TYR B 4 0.692 -4.476 3.691 1.00 0.00 O -ATOM 204 HH TYR B 4 0.468 -4.631 2.768 1.00 0.00 H -ATOM 205 CE2 TYR B 4 2.071 -2.943 5.049 1.00 0.00 C -ATOM 206 HE2 TYR B 4 1.434 -3.069 5.870 1.00 0.00 H -ATOM 207 CD2 TYR B 4 3.128 -2.004 5.012 1.00 0.00 C -ATOM 208 HD2 TYR B 4 3.296 -1.337 5.896 1.00 0.00 H -ATOM 209 C TYR B 4 4.809 1.994 2.857 1.00 0.00 C -ATOM 210 O TYR B 4 5.742 1.689 2.069 1.00 0.00 O -ATOM 211 N TYR B 5 4.215 3.218 2.696 1.00 0.00 N -ATOM 212 H TYR B 5 4.533 3.726 1.905 1.00 0.00 H -ATOM 213 CA TYR B 5 3.124 3.863 3.507 1.00 0.00 C -ATOM 214 HA TYR B 5 3.280 3.709 4.610 1.00 0.00 H -ATOM 215 CB TYR B 5 3.302 5.397 3.212 1.00 0.00 C -ATOM 216 HB2 TYR B 5 3.072 5.893 4.146 1.00 0.00 H -ATOM 217 HB3 TYR B 5 4.326 5.643 2.988 1.00 0.00 H -ATOM 218 CG TYR B 5 2.564 6.056 2.053 1.00 0.00 C -ATOM 219 CD1 TYR B 5 1.330 6.685 2.321 1.00 0.00 C -ATOM 220 HD1 TYR B 5 0.995 6.709 3.330 1.00 0.00 H -ATOM 221 CE1 TYR B 5 0.536 7.179 1.278 1.00 0.00 C -ATOM 222 HE1 TYR B 5 -0.381 7.635 1.514 1.00 0.00 H -ATOM 223 CZ TYR B 5 1.065 7.202 -0.039 1.00 0.00 C -ATOM 224 OH TYR B 5 0.293 7.552 -1.140 1.00 0.00 O -ATOM 225 HH TYR B 5 0.722 7.257 -1.976 1.00 0.00 H -ATOM 226 CE2 TYR B 5 2.299 6.576 -0.313 1.00 0.00 C -ATOM 227 HE2 TYR B 5 2.641 6.377 -1.320 1.00 0.00 H -ATOM 228 CD2 TYR B 5 3.066 6.012 0.726 1.00 0.00 C -ATOM 229 HD2 TYR B 5 4.018 5.566 0.412 1.00 0.00 H -ATOM 230 C TYR B 5 1.649 3.420 3.206 1.00 0.00 C -ATOM 231 O TYR B 5 0.855 3.340 4.215 1.00 0.00 O -ATOM 232 OXT TYR B 5 1.303 3.210 2.011 1.00 0.00 O +ATOM 125 N TYR B 1 -4.731 1.223 -3.502 1.00 0.00 N +ATOM 126 H TYR B 1 -5.178 0.379 -3.947 1.00 0.00 H +ATOM 127 H2 TYR B 1 -5.284 2.042 -3.768 1.00 0.00 H +ATOM 128 H3 TYR B 1 -4.831 0.996 -2.508 1.00 0.00 H +ATOM 129 CA TYR B 1 -3.317 1.423 -3.811 1.00 0.00 C +ATOM 130 HA TYR B 1 -3.132 1.861 -4.750 1.00 0.00 H +ATOM 131 CB TYR B 1 -2.687 2.455 -2.824 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.655 2.579 -3.259 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -3.081 3.424 -3.042 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.540 2.240 -1.366 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.526 0.946 -0.818 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.529 0.006 -1.333 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -2.639 0.808 0.586 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -2.735 -0.160 0.907 1.00 0.00 H +ATOM 139 CZ TYR B 1 -2.795 1.949 1.433 1.00 0.00 C +ATOM 140 OH TYR B 1 -3.142 1.767 2.798 1.00 0.00 O +ATOM 141 HH TYR B 1 -3.085 0.819 2.931 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -2.651 3.187 0.871 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -2.601 4.083 1.461 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -2.516 3.378 -0.506 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -2.510 4.394 -0.881 1.00 0.00 H +ATOM 146 C TYR B 1 -2.631 0.103 -3.782 1.00 0.00 C +ATOM 147 O TYR B 1 -3.317 -0.882 -3.448 1.00 0.00 O +ATOM 148 N TYR B 2 -1.280 0.093 -3.810 1.00 0.00 N +ATOM 149 H TYR B 2 -0.766 0.845 -4.286 1.00 0.00 H +ATOM 150 CA TYR B 2 -0.444 -1.064 -3.275 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.760 -1.133 -2.193 1.00 0.00 H +ATOM 152 CB TYR B 2 -0.855 -2.392 -4.071 1.00 0.00 C +ATOM 153 HB2 TYR B 2 -1.801 -2.241 -4.584 1.00 0.00 H +ATOM 154 HB3 TYR B 2 -0.045 -2.591 -4.732 1.00 0.00 H +ATOM 155 CG TYR B 2 -1.044 -3.591 -3.160 1.00 0.00 C +ATOM 156 CD1 TYR B 2 -0.092 -4.671 -3.148 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.683 -4.779 -3.829 1.00 0.00 H +ATOM 158 CE1 TYR B 2 -0.203 -5.764 -2.228 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.523 -6.608 -2.200 1.00 0.00 H +ATOM 160 CZ TYR B 2 -1.200 -5.748 -1.234 1.00 0.00 C +ATOM 161 OH TYR B 2 -1.244 -6.597 -0.164 1.00 0.00 O +ATOM 162 HH TYR B 2 -0.433 -7.178 0.006 1.00 0.00 H +ATOM 163 CE2 TYR B 2 -2.141 -4.695 -1.301 1.00 0.00 C +ATOM 164 HE2 TYR B 2 -2.886 -4.563 -0.499 1.00 0.00 H +ATOM 165 CD2 TYR B 2 -2.110 -3.648 -2.284 1.00 0.00 C +ATOM 166 HD2 TYR B 2 -2.816 -2.844 -2.263 1.00 0.00 H +ATOM 167 C TYR B 2 1.107 -0.722 -3.280 1.00 0.00 C +ATOM 168 O TYR B 2 1.953 -1.572 -3.576 1.00 0.00 O +ATOM 169 N TYR B 3 1.530 0.484 -2.977 1.00 0.00 N +ATOM 170 H TYR B 3 2.495 0.704 -3.067 1.00 0.00 H +ATOM 171 CA TYR B 3 0.934 1.501 -1.977 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.089 1.340 -2.085 1.00 0.00 H +ATOM 173 CB TYR B 3 1.330 1.082 -0.566 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.923 0.090 -0.455 1.00 0.00 H +ATOM 175 HB3 TYR B 3 2.406 1.008 -0.488 1.00 0.00 H +ATOM 176 CG TYR B 3 0.735 1.863 0.647 1.00 0.00 C +ATOM 177 CD1 TYR B 3 0.147 1.057 1.642 1.00 0.00 C +ATOM 178 HD1 TYR B 3 -0.070 0.008 1.529 1.00 0.00 H +ATOM 179 CE1 TYR B 3 -0.069 1.625 2.870 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -0.502 0.950 3.572 1.00 0.00 H +ATOM 181 CZ TYR B 3 0.241 2.996 3.148 1.00 0.00 C +ATOM 182 OH TYR B 3 0.418 3.443 4.441 1.00 0.00 O +ATOM 183 HH TYR B 3 0.274 2.756 5.100 1.00 0.00 H +ATOM 184 CE2 TYR B 3 0.698 3.799 2.123 1.00 0.00 C +ATOM 185 HE2 TYR B 3 0.798 4.799 2.429 1.00 0.00 H +ATOM 186 CD2 TYR B 3 1.079 3.212 0.867 1.00 0.00 C +ATOM 187 HD2 TYR B 3 1.783 3.660 0.132 1.00 0.00 H +ATOM 188 C TYR B 3 1.158 3.008 -2.428 1.00 0.00 C +ATOM 189 O TYR B 3 0.212 3.795 -2.507 1.00 0.00 O +ATOM 190 N TYR B 4 2.363 3.478 -2.771 1.00 0.00 N +ATOM 191 H TYR B 4 2.328 4.451 -2.915 1.00 0.00 H +ATOM 192 CA TYR B 4 3.672 2.893 -3.168 1.00 0.00 C +ATOM 193 HA TYR B 4 3.689 1.845 -2.795 1.00 0.00 H +ATOM 194 CB TYR B 4 3.882 2.960 -4.650 1.00 0.00 C +ATOM 195 HB2 TYR B 4 4.098 4.000 -5.027 1.00 0.00 H +ATOM 196 HB3 TYR B 4 4.692 2.294 -5.025 1.00 0.00 H +ATOM 197 CG TYR B 4 2.533 2.624 -5.419 1.00 0.00 C +ATOM 198 CD1 TYR B 4 1.507 3.604 -5.612 1.00 0.00 C +ATOM 199 HD1 TYR B 4 1.695 4.627 -5.321 1.00 0.00 H +ATOM 200 CE1 TYR B 4 0.259 3.163 -5.984 1.00 0.00 C +ATOM 201 HE1 TYR B 4 -0.585 3.877 -6.031 1.00 0.00 H +ATOM 202 CZ TYR B 4 -0.028 1.856 -6.338 1.00 0.00 C +ATOM 203 OH TYR B 4 -1.341 1.459 -6.508 1.00 0.00 O +ATOM 204 HH TYR B 4 -1.963 2.126 -6.185 1.00 0.00 H +ATOM 205 CE2 TYR B 4 0.996 0.885 -6.208 1.00 0.00 C +ATOM 206 HE2 TYR B 4 0.747 -0.096 -6.377 1.00 0.00 H +ATOM 207 CD2 TYR B 4 2.277 1.246 -5.776 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.026 0.488 -5.648 1.00 0.00 H +ATOM 209 C TYR B 4 4.892 3.513 -2.426 1.00 0.00 C +ATOM 210 O TYR B 4 6.028 2.969 -2.563 1.00 0.00 O +ATOM 211 N TYR B 5 4.686 4.466 -1.468 1.00 0.00 N +ATOM 212 H TYR B 5 3.749 4.759 -1.425 1.00 0.00 H +ATOM 213 CA TYR B 5 5.452 4.496 -0.211 1.00 0.00 C +ATOM 214 HA TYR B 5 6.483 4.522 -0.455 1.00 0.00 H +ATOM 215 CB TYR B 5 5.085 5.813 0.515 1.00 0.00 C +ATOM 216 HB2 TYR B 5 5.004 5.679 1.636 1.00 0.00 H +ATOM 217 HB3 TYR B 5 5.789 6.571 0.317 1.00 0.00 H +ATOM 218 CG TYR B 5 3.755 6.416 0.058 1.00 0.00 C +ATOM 219 CD1 TYR B 5 3.736 7.097 -1.223 1.00 0.00 C +ATOM 220 HD1 TYR B 5 4.560 7.290 -1.834 1.00 0.00 H +ATOM 221 CE1 TYR B 5 2.514 7.518 -1.743 1.00 0.00 C +ATOM 222 HE1 TYR B 5 2.424 7.966 -2.754 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.341 7.366 -0.920 1.00 0.00 C +ATOM 224 OH TYR B 5 0.115 7.791 -1.240 1.00 0.00 O +ATOM 225 HH TYR B 5 -0.516 7.955 -0.507 1.00 0.00 H +ATOM 226 CE2 TYR B 5 1.386 6.701 0.354 1.00 0.00 C +ATOM 227 HE2 TYR B 5 0.570 6.645 0.998 1.00 0.00 H +ATOM 228 CD2 TYR B 5 2.594 6.160 0.789 1.00 0.00 C +ATOM 229 HD2 TYR B 5 2.705 5.604 1.687 1.00 0.00 H +ATOM 230 C TYR B 5 5.051 3.302 0.656 1.00 0.00 C +ATOM 231 O TYR B 5 5.691 2.971 1.688 1.00 0.00 O +ATOM 232 OXT TYR B 5 4.018 2.680 0.368 1.00 0.00 O TER 233 TYR B 5 -ATOM 234 N VAL C 1 1.481 -6.231 -1.285 1.00 0.00 N -ATOM 235 H VAL C 1 1.590 -5.656 -2.135 1.00 0.00 H -ATOM 236 H2 VAL C 1 0.536 -6.147 -1.018 1.00 0.00 H -ATOM 237 H3 VAL C 1 1.539 -7.207 -1.485 1.00 0.00 H -ATOM 238 CA VAL C 1 2.385 -5.761 -0.283 1.00 0.00 C -ATOM 239 HA VAL C 1 2.251 -4.718 -0.258 1.00 0.00 H -ATOM 240 CB VAL C 1 2.243 -6.458 1.078 1.00 0.00 C -ATOM 241 HB VAL C 1 1.327 -6.095 1.579 1.00 0.00 H -ATOM 242 CG1 VAL C 1 2.154 -7.959 0.959 1.00 0.00 C -ATOM 243 HG11 VAL C 1 3.072 -8.301 0.538 1.00 0.00 H -ATOM 244 HG12 VAL C 1 2.012 -8.426 1.896 1.00 0.00 H -ATOM 245 HG13 VAL C 1 1.260 -8.241 0.310 1.00 0.00 H -ATOM 246 CG2 VAL C 1 3.500 -6.225 1.941 1.00 0.00 C -ATOM 247 HG21 VAL C 1 3.818 -5.201 2.040 1.00 0.00 H -ATOM 248 HG22 VAL C 1 3.331 -6.585 3.035 1.00 0.00 H -ATOM 249 HG23 VAL C 1 4.319 -6.799 1.485 1.00 0.00 H -ATOM 250 C VAL C 1 3.792 -5.938 -0.870 1.00 0.00 C -ATOM 251 O VAL C 1 4.159 -6.970 -1.352 1.00 0.00 O -ATOM 252 N VAL C 2 4.555 -4.854 -0.723 1.00 0.00 N -ATOM 253 H VAL C 2 4.193 -3.952 -0.396 1.00 0.00 H -ATOM 254 CA VAL C 2 5.984 -4.901 -0.305 1.00 0.00 C -ATOM 255 HA VAL C 2 5.940 -5.626 0.475 1.00 0.00 H -ATOM 256 CB VAL C 2 6.981 -5.565 -1.312 1.00 0.00 C -ATOM 257 HB VAL C 2 6.755 -6.617 -1.492 1.00 0.00 H -ATOM 258 CG1 VAL C 2 7.030 -4.847 -2.662 1.00 0.00 C -ATOM 259 HG11 VAL C 2 7.126 -3.798 -2.507 1.00 0.00 H -ATOM 260 HG12 VAL C 2 7.909 -5.168 -3.205 1.00 0.00 H -ATOM 261 HG13 VAL C 2 6.149 -5.168 -3.192 1.00 0.00 H -ATOM 262 CG2 VAL C 2 8.404 -5.673 -0.621 1.00 0.00 C -ATOM 263 HG21 VAL C 2 8.457 -5.778 0.431 1.00 0.00 H -ATOM 264 HG22 VAL C 2 9.021 -6.358 -1.202 1.00 0.00 H -ATOM 265 HG23 VAL C 2 8.938 -4.661 -0.662 1.00 0.00 H -ATOM 266 C VAL C 2 6.377 -3.521 0.326 1.00 0.00 C -ATOM 267 O VAL C 2 6.271 -3.452 1.526 1.00 0.00 O -ATOM 268 N VAL C 3 6.704 -2.456 -0.370 1.00 0.00 N -ATOM 269 H VAL C 3 6.773 -2.527 -1.405 1.00 0.00 H -ATOM 270 CA VAL C 3 6.959 -1.100 0.083 1.00 0.00 C -ATOM 271 HA VAL C 3 6.258 -0.972 0.852 1.00 0.00 H -ATOM 272 CB VAL C 3 8.491 -0.987 0.665 1.00 0.00 C -ATOM 273 HB VAL C 3 8.897 -1.986 0.894 1.00 0.00 H -ATOM 274 CG1 VAL C 3 9.396 -0.180 -0.193 1.00 0.00 C -ATOM 275 HG11 VAL C 3 9.091 0.900 -0.158 1.00 0.00 H -ATOM 276 HG12 VAL C 3 10.416 -0.319 0.121 1.00 0.00 H -ATOM 277 HG13 VAL C 3 9.398 -0.648 -1.168 1.00 0.00 H -ATOM 278 CG2 VAL C 3 8.443 -0.235 1.952 1.00 0.00 C -ATOM 279 HG21 VAL C 3 7.963 -0.843 2.647 1.00 0.00 H -ATOM 280 HG22 VAL C 3 9.432 0.083 2.341 1.00 0.00 H -ATOM 281 HG23 VAL C 3 7.844 0.638 1.858 1.00 0.00 H -ATOM 282 C VAL C 3 6.718 -0.050 -1.052 1.00 0.00 C -ATOM 283 O VAL C 3 6.906 -0.454 -2.238 1.00 0.00 O -ATOM 284 N VAL C 4 6.364 1.199 -0.623 1.00 0.00 N -ATOM 285 H VAL C 4 6.371 1.454 0.350 1.00 0.00 H -ATOM 286 CA VAL C 4 6.086 2.318 -1.554 1.00 0.00 C -ATOM 287 HA VAL C 4 6.706 2.095 -2.429 1.00 0.00 H -ATOM 288 CB VAL C 4 4.631 2.335 -2.024 1.00 0.00 C -ATOM 289 HB VAL C 4 4.428 1.292 -2.293 1.00 0.00 H -ATOM 290 CG1 VAL C 4 3.684 2.698 -0.897 1.00 0.00 C -ATOM 291 HG11 VAL C 4 3.933 3.605 -0.366 1.00 0.00 H -ATOM 292 HG12 VAL C 4 2.763 2.871 -1.390 1.00 0.00 H -ATOM 293 HG13 VAL C 4 3.678 1.902 -0.170 1.00 0.00 H -ATOM 294 CG2 VAL C 4 4.345 3.270 -3.261 1.00 0.00 C -ATOM 295 HG21 VAL C 4 5.191 3.092 -3.939 1.00 0.00 H -ATOM 296 HG22 VAL C 4 3.437 2.930 -3.712 1.00 0.00 H -ATOM 297 HG23 VAL C 4 4.248 4.301 -2.915 1.00 0.00 H -ATOM 298 C VAL C 4 6.589 3.700 -0.999 1.00 0.00 C -ATOM 299 O VAL C 4 6.312 4.753 -1.580 1.00 0.00 O -ATOM 300 N VAL C 5 7.392 3.621 0.074 1.00 0.00 N -ATOM 301 H VAL C 5 7.659 2.753 0.476 1.00 0.00 H -ATOM 302 CA VAL C 5 8.108 4.827 0.691 1.00 0.00 C -ATOM 303 HA VAL C 5 8.058 5.523 -0.179 1.00 0.00 H -ATOM 304 CB VAL C 5 7.300 5.515 1.819 1.00 0.00 C -ATOM 305 HB VAL C 5 6.216 5.463 1.604 1.00 0.00 H -ATOM 306 CG1 VAL C 5 7.418 4.863 3.206 1.00 0.00 C -ATOM 307 HG11 VAL C 5 8.496 4.789 3.418 1.00 0.00 H -ATOM 308 HG12 VAL C 5 7.150 5.571 3.931 1.00 0.00 H -ATOM 309 HG13 VAL C 5 6.816 3.901 3.217 1.00 0.00 H -ATOM 310 CG2 VAL C 5 7.566 7.056 1.794 1.00 0.00 C -ATOM 311 HG21 VAL C 5 7.253 7.447 0.855 1.00 0.00 H -ATOM 312 HG22 VAL C 5 6.915 7.520 2.598 1.00 0.00 H -ATOM 313 HG23 VAL C 5 8.627 7.301 1.966 1.00 0.00 H -ATOM 314 C VAL C 5 9.562 4.562 1.006 1.00 0.00 C -ATOM 315 O VAL C 5 9.769 3.372 1.267 1.00 0.00 O -ATOM 316 OXT VAL C 5 10.436 5.509 0.938 1.00 0.00 O +ATOM 234 N VAL C 1 2.982 1.854 2.846 1.00 0.00 N +ATOM 235 H VAL C 1 3.484 2.346 2.049 1.00 0.00 H +ATOM 236 H2 VAL C 1 3.081 2.363 3.669 1.00 0.00 H +ATOM 237 H3 VAL C 1 2.015 1.799 2.548 1.00 0.00 H +ATOM 238 CA VAL C 1 3.449 0.508 3.159 1.00 0.00 C +ATOM 239 HA VAL C 1 4.473 0.531 3.413 1.00 0.00 H +ATOM 240 CB VAL C 1 2.657 -0.120 4.283 1.00 0.00 C +ATOM 241 HB VAL C 1 1.604 -0.364 3.902 1.00 0.00 H +ATOM 242 CG1 VAL C 1 3.298 -1.427 4.810 1.00 0.00 C +ATOM 243 HG11 VAL C 1 4.238 -1.266 5.254 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.575 -1.889 5.502 1.00 0.00 H +ATOM 245 HG13 VAL C 1 3.486 -2.148 3.971 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.622 0.794 5.506 1.00 0.00 C +ATOM 247 HG21 VAL C 1 2.287 1.815 5.334 1.00 0.00 H +ATOM 248 HG22 VAL C 1 2.009 0.293 6.260 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.504 0.836 6.057 1.00 0.00 H +ATOM 250 C VAL C 1 3.340 -0.321 1.859 1.00 0.00 C +ATOM 251 O VAL C 1 2.450 -1.151 1.644 1.00 0.00 O +ATOM 252 N VAL C 2 4.239 -0.017 0.927 1.00 0.00 N +ATOM 253 H VAL C 2 4.742 0.871 0.937 1.00 0.00 H +ATOM 254 CA VAL C 2 4.371 -0.774 -0.374 1.00 0.00 C +ATOM 255 HA VAL C 2 3.350 -0.787 -0.747 1.00 0.00 H +ATOM 256 CB VAL C 2 5.245 0.063 -1.310 1.00 0.00 C +ATOM 257 HB VAL C 2 4.841 1.023 -1.282 1.00 0.00 H +ATOM 258 CG1 VAL C 2 6.759 0.167 -0.854 1.00 0.00 C +ATOM 259 HG11 VAL C 2 7.208 -0.826 -1.029 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.365 0.881 -1.386 1.00 0.00 H +ATOM 261 HG13 VAL C 2 6.801 0.407 0.199 1.00 0.00 H +ATOM 262 CG2 VAL C 2 5.127 -0.441 -2.807 1.00 0.00 C +ATOM 263 HG21 VAL C 2 4.060 -0.506 -3.121 1.00 0.00 H +ATOM 264 HG22 VAL C 2 5.632 0.285 -3.477 1.00 0.00 H +ATOM 265 HG23 VAL C 2 5.645 -1.461 -2.892 1.00 0.00 H +ATOM 266 C VAL C 2 4.795 -2.247 -0.132 1.00 0.00 C +ATOM 267 O VAL C 2 5.391 -2.516 0.937 1.00 0.00 O +ATOM 268 N VAL C 3 4.363 -3.154 -1.001 1.00 0.00 N +ATOM 269 H VAL C 3 3.828 -2.889 -1.812 1.00 0.00 H +ATOM 270 CA VAL C 3 4.608 -4.545 -0.870 1.00 0.00 C +ATOM 271 HA VAL C 3 4.150 -4.743 0.121 1.00 0.00 H +ATOM 272 CB VAL C 3 3.745 -5.437 -1.795 1.00 0.00 C +ATOM 273 HB VAL C 3 2.801 -4.980 -1.765 1.00 0.00 H +ATOM 274 CG1 VAL C 3 3.977 -5.527 -3.334 1.00 0.00 C +ATOM 275 HG11 VAL C 3 4.876 -6.167 -3.533 1.00 0.00 H +ATOM 276 HG12 VAL C 3 3.094 -5.970 -3.795 1.00 0.00 H +ATOM 277 HG13 VAL C 3 4.130 -4.510 -3.725 1.00 0.00 H +ATOM 278 CG2 VAL C 3 3.495 -6.925 -1.256 1.00 0.00 C +ATOM 279 HG21 VAL C 3 3.327 -6.990 -0.165 1.00 0.00 H +ATOM 280 HG22 VAL C 3 2.676 -7.352 -1.860 1.00 0.00 H +ATOM 281 HG23 VAL C 3 4.413 -7.520 -1.355 1.00 0.00 H +ATOM 282 C VAL C 3 6.081 -5.044 -0.875 1.00 0.00 C +ATOM 283 O VAL C 3 6.536 -5.733 -1.808 1.00 0.00 O +ATOM 284 N VAL C 4 6.803 -4.678 0.162 1.00 0.00 N +ATOM 285 H VAL C 4 6.366 -3.938 0.799 1.00 0.00 H +ATOM 286 CA VAL C 4 8.110 -5.202 0.633 1.00 0.00 C +ATOM 287 HA VAL C 4 8.243 -6.290 0.453 1.00 0.00 H +ATOM 288 CB VAL C 4 9.263 -4.434 -0.047 1.00 0.00 C +ATOM 289 HB VAL C 4 8.775 -4.077 -0.933 1.00 0.00 H +ATOM 290 CG1 VAL C 4 9.695 -3.180 0.783 1.00 0.00 C +ATOM 291 HG11 VAL C 4 10.153 -3.414 1.734 1.00 0.00 H +ATOM 292 HG12 VAL C 4 10.280 -2.493 0.261 1.00 0.00 H +ATOM 293 HG13 VAL C 4 8.798 -2.577 0.912 1.00 0.00 H +ATOM 294 CG2 VAL C 4 10.475 -5.280 -0.474 1.00 0.00 C +ATOM 295 HG21 VAL C 4 9.905 -6.158 -0.939 1.00 0.00 H +ATOM 296 HG22 VAL C 4 11.001 -4.687 -1.192 1.00 0.00 H +ATOM 297 HG23 VAL C 4 11.055 -5.631 0.334 1.00 0.00 H +ATOM 298 C VAL C 4 8.152 -5.151 2.208 1.00 0.00 C +ATOM 299 O VAL C 4 9.092 -5.708 2.827 1.00 0.00 O +ATOM 300 N VAL C 5 7.213 -4.432 2.854 1.00 0.00 N +ATOM 301 H VAL C 5 6.381 -4.184 2.313 1.00 0.00 H +ATOM 302 CA VAL C 5 7.181 -3.983 4.307 1.00 0.00 C +ATOM 303 HA VAL C 5 7.806 -4.663 4.992 1.00 0.00 H +ATOM 304 CB VAL C 5 7.673 -2.528 4.354 1.00 0.00 C +ATOM 305 HB VAL C 5 8.733 -2.410 4.003 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.003 -1.598 3.374 1.00 0.00 C +ATOM 307 HG11 VAL C 5 5.919 -1.578 3.627 1.00 0.00 H +ATOM 308 HG12 VAL C 5 7.464 -0.611 3.439 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.223 -1.863 2.359 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.606 -1.861 5.736 1.00 0.00 C +ATOM 311 HG21 VAL C 5 8.221 -2.507 6.381 1.00 0.00 H +ATOM 312 HG22 VAL C 5 7.896 -0.828 5.747 1.00 0.00 H +ATOM 313 HG23 VAL C 5 6.599 -1.894 6.143 1.00 0.00 H +ATOM 314 C VAL C 5 5.784 -4.132 4.858 1.00 0.00 C +ATOM 315 O VAL C 5 4.878 -4.296 4.020 1.00 0.00 O +ATOM 316 OXT VAL C 5 5.560 -4.329 6.064 1.00 0.00 O TER 317 VAL C 5 ENDMDL MODEL 5 -ATOM 1 N TRP A 1 -4.006 0.040 1.535 1.00 0.00 N -ATOM 2 H TRP A 1 -3.332 -0.678 1.827 1.00 0.00 H -ATOM 3 H2 TRP A 1 -3.945 0.874 2.150 1.00 0.00 H -ATOM 4 H3 TRP A 1 -3.913 0.193 0.537 1.00 0.00 H -ATOM 5 CA TRP A 1 -5.331 -0.659 1.813 1.00 0.00 C -ATOM 6 HA TRP A 1 -5.231 -0.897 2.842 1.00 0.00 H -ATOM 7 CB TRP A 1 -6.596 0.293 1.643 1.00 0.00 C -ATOM 8 HB2 TRP A 1 -6.934 0.146 0.640 1.00 0.00 H -ATOM 9 HB3 TRP A 1 -7.396 -0.099 2.290 1.00 0.00 H -ATOM 10 CG TRP A 1 -6.305 1.713 1.897 1.00 0.00 C -ATOM 11 CD1 TRP A 1 -5.895 2.595 0.923 1.00 0.00 C -ATOM 12 HD1 TRP A 1 -5.792 2.319 -0.145 1.00 0.00 H -ATOM 13 NE1 TRP A 1 -5.386 3.735 1.538 1.00 0.00 N -ATOM 14 HE1 TRP A 1 -4.893 4.516 1.043 1.00 0.00 H -ATOM 15 CE2 TRP A 1 -5.705 3.734 2.884 1.00 0.00 C -ATOM 16 CZ2 TRP A 1 -5.448 4.597 4.025 1.00 0.00 C -ATOM 17 HZ2 TRP A 1 -4.907 5.486 3.842 1.00 0.00 H -ATOM 18 CH2 TRP A 1 -5.687 4.161 5.364 1.00 0.00 C -ATOM 19 HH2 TRP A 1 -5.534 4.839 6.179 1.00 0.00 H -ATOM 20 CZ3 TRP A 1 -6.164 2.891 5.634 1.00 0.00 C -ATOM 21 HZ3 TRP A 1 -6.201 2.564 6.645 1.00 0.00 H -ATOM 22 CE3 TRP A 1 -6.382 2.029 4.481 1.00 0.00 C -ATOM 23 HE3 TRP A 1 -6.785 1.030 4.545 1.00 0.00 H -ATOM 24 CD2 TRP A 1 -6.206 2.438 3.119 1.00 0.00 C -ATOM 25 C TRP A 1 -5.393 -1.988 1.155 1.00 0.00 C -ATOM 26 O TRP A 1 -4.414 -2.691 1.362 1.00 0.00 O -ATOM 27 N TRP A 2 -6.415 -2.409 0.408 1.00 0.00 N -ATOM 28 H TRP A 2 -7.079 -1.685 0.076 1.00 0.00 H -ATOM 29 CA TRP A 2 -6.553 -3.771 -0.158 1.00 0.00 C -ATOM 30 HA TRP A 2 -5.556 -4.128 -0.373 1.00 0.00 H -ATOM 31 CB TRP A 2 -7.255 -4.672 0.900 1.00 0.00 C -ATOM 32 HB2 TRP A 2 -8.277 -4.247 1.084 1.00 0.00 H -ATOM 33 HB3 TRP A 2 -7.304 -5.684 0.637 1.00 0.00 H -ATOM 34 CG TRP A 2 -6.574 -4.753 2.231 1.00 0.00 C -ATOM 35 CD1 TRP A 2 -6.918 -3.990 3.320 1.00 0.00 C -ATOM 36 HD1 TRP A 2 -7.778 -3.296 3.287 1.00 0.00 H -ATOM 37 NE1 TRP A 2 -5.911 -4.134 4.233 1.00 0.00 N -ATOM 38 HE1 TRP A 2 -5.815 -3.614 5.108 1.00 0.00 H -ATOM 39 CE2 TRP A 2 -4.991 -5.089 3.905 1.00 0.00 C -ATOM 40 CZ2 TRP A 2 -3.870 -5.548 4.492 1.00 0.00 C -ATOM 41 HZ2 TRP A 2 -3.556 -5.156 5.408 1.00 0.00 H -ATOM 42 CH2 TRP A 2 -3.141 -6.600 3.907 1.00 0.00 C -ATOM 43 HH2 TRP A 2 -2.186 -6.883 4.367 1.00 0.00 H -ATOM 44 CZ3 TRP A 2 -3.634 -7.184 2.719 1.00 0.00 C -ATOM 45 HZ3 TRP A 2 -3.063 -7.994 2.308 1.00 0.00 H -ATOM 46 CE3 TRP A 2 -4.732 -6.625 2.040 1.00 0.00 C -ATOM 47 HE3 TRP A 2 -4.937 -7.021 1.153 1.00 0.00 H -ATOM 48 CD2 TRP A 2 -5.468 -5.563 2.612 1.00 0.00 C -ATOM 49 C TRP A 2 -7.219 -3.772 -1.560 1.00 0.00 C -ATOM 50 O TRP A 2 -8.291 -4.442 -1.587 1.00 0.00 O -ATOM 51 N TRP A 3 -6.919 -2.995 -2.604 1.00 0.00 N -ATOM 52 H TRP A 3 -7.242 -3.301 -3.483 1.00 0.00 H -ATOM 53 CA TRP A 3 -6.462 -1.615 -2.590 1.00 0.00 C -ATOM 54 HA TRP A 3 -6.271 -1.504 -3.701 1.00 0.00 H -ATOM 55 CB TRP A 3 -7.610 -0.584 -2.347 1.00 0.00 C -ATOM 56 HB2 TRP A 3 -8.360 -0.971 -3.004 1.00 0.00 H -ATOM 57 HB3 TRP A 3 -7.990 -0.769 -1.383 1.00 0.00 H -ATOM 58 CG TRP A 3 -7.420 0.846 -2.603 1.00 0.00 C -ATOM 59 CD1 TRP A 3 -7.645 1.864 -1.731 1.00 0.00 C -ATOM 60 HD1 TRP A 3 -8.112 1.812 -0.731 1.00 0.00 H -ATOM 61 NE1 TRP A 3 -7.421 3.080 -2.366 1.00 0.00 N -ATOM 62 HE1 TRP A 3 -7.268 4.013 -1.943 1.00 0.00 H -ATOM 63 CE2 TRP A 3 -7.001 2.868 -3.622 1.00 0.00 C -ATOM 64 CZ2 TRP A 3 -6.587 3.729 -4.618 1.00 0.00 C -ATOM 65 HZ2 TRP A 3 -6.646 4.800 -4.463 1.00 0.00 H -ATOM 66 CH2 TRP A 3 -6.235 3.267 -5.865 1.00 0.00 C -ATOM 67 HH2 TRP A 3 -5.845 3.991 -6.578 1.00 0.00 H -ATOM 68 CZ3 TRP A 3 -6.202 1.878 -6.102 1.00 0.00 C -ATOM 69 HZ3 TRP A 3 -5.788 1.438 -6.988 1.00 0.00 H -ATOM 70 CE3 TRP A 3 -6.609 0.958 -5.135 1.00 0.00 C -ATOM 71 HE3 TRP A 3 -6.543 -0.072 -5.352 1.00 0.00 H -ATOM 72 CD2 TRP A 3 -6.973 1.456 -3.851 1.00 0.00 C -ATOM 73 C TRP A 3 -5.115 -1.235 -1.949 1.00 0.00 C -ATOM 74 O TRP A 3 -5.047 -0.302 -1.225 1.00 0.00 O -ATOM 75 N TRP A 4 -4.083 -2.097 -2.125 1.00 0.00 N -ATOM 76 H TRP A 4 -4.195 -2.595 -2.996 1.00 0.00 H -ATOM 77 CA TRP A 4 -2.765 -1.944 -1.477 1.00 0.00 C -ATOM 78 HA TRP A 4 -2.952 -2.018 -0.436 1.00 0.00 H -ATOM 79 CB TRP A 4 -1.705 -2.983 -1.884 1.00 0.00 C -ATOM 80 HB2 TRP A 4 -1.736 -3.203 -2.973 1.00 0.00 H -ATOM 81 HB3 TRP A 4 -0.737 -2.590 -1.577 1.00 0.00 H -ATOM 82 CG TRP A 4 -1.772 -4.186 -1.019 1.00 0.00 C -ATOM 83 CD1 TRP A 4 -1.884 -4.161 0.315 1.00 0.00 C -ATOM 84 HD1 TRP A 4 -1.945 -3.270 0.917 1.00 0.00 H -ATOM 85 NE1 TRP A 4 -1.901 -5.449 0.813 1.00 0.00 N -ATOM 86 HE1 TRP A 4 -2.059 -5.655 1.793 1.00 0.00 H -ATOM 87 CE2 TRP A 4 -1.793 -6.393 -0.158 1.00 0.00 C -ATOM 88 CZ2 TRP A 4 -1.598 -7.822 -0.170 1.00 0.00 C -ATOM 89 HZ2 TRP A 4 -1.335 -8.394 0.749 1.00 0.00 H -ATOM 90 CH2 TRP A 4 -1.614 -8.462 -1.378 1.00 0.00 C -ATOM 91 HH2 TRP A 4 -1.492 -9.538 -1.381 1.00 0.00 H -ATOM 92 CZ3 TRP A 4 -1.648 -7.771 -2.612 1.00 0.00 C -ATOM 93 HZ3 TRP A 4 -1.505 -8.247 -3.505 1.00 0.00 H -ATOM 94 CE3 TRP A 4 -1.639 -6.386 -2.560 1.00 0.00 C -ATOM 95 HE3 TRP A 4 -1.657 -5.841 -3.489 1.00 0.00 H -ATOM 96 CD2 TRP A 4 -1.697 -5.643 -1.351 1.00 0.00 C -ATOM 97 C TRP A 4 -2.210 -0.543 -1.685 1.00 0.00 C -ATOM 98 O TRP A 4 -1.800 -0.000 -0.670 1.00 0.00 O -ATOM 99 N TRP A 5 -2.205 0.121 -2.822 1.00 0.00 N -ATOM 100 H TRP A 5 -1.552 0.868 -2.677 1.00 0.00 H -ATOM 101 CA TRP A 5 -2.886 -0.043 -4.121 1.00 0.00 C -ATOM 102 HA TRP A 5 -3.826 0.475 -4.001 1.00 0.00 H -ATOM 103 CB TRP A 5 -1.941 0.758 -5.152 1.00 0.00 C -ATOM 104 HB2 TRP A 5 -0.928 0.381 -4.978 1.00 0.00 H -ATOM 105 HB3 TRP A 5 -2.317 0.475 -6.136 1.00 0.00 H -ATOM 106 CG TRP A 5 -2.017 2.297 -5.100 1.00 0.00 C -ATOM 107 CD1 TRP A 5 -3.190 2.927 -4.856 1.00 0.00 C -ATOM 108 HD1 TRP A 5 -4.098 2.414 -4.809 1.00 0.00 H -ATOM 109 NE1 TRP A 5 -2.926 4.248 -4.575 1.00 0.00 N -ATOM 110 HE1 TRP A 5 -3.750 4.918 -4.367 1.00 0.00 H -ATOM 111 CE2 TRP A 5 -1.555 4.613 -4.668 1.00 0.00 C -ATOM 112 CZ2 TRP A 5 -0.919 5.847 -4.538 1.00 0.00 C -ATOM 113 HZ2 TRP A 5 -1.480 6.742 -4.414 1.00 0.00 H -ATOM 114 CH2 TRP A 5 0.470 5.792 -4.465 1.00 0.00 C -ATOM 115 HH2 TRP A 5 1.151 6.648 -4.367 1.00 0.00 H -ATOM 116 CZ3 TRP A 5 1.162 4.545 -4.639 1.00 0.00 C -ATOM 117 HZ3 TRP A 5 2.207 4.651 -4.841 1.00 0.00 H -ATOM 118 CE3 TRP A 5 0.457 3.336 -4.942 1.00 0.00 C -ATOM 119 HE3 TRP A 5 0.990 2.441 -5.259 1.00 0.00 H -ATOM 120 CD2 TRP A 5 -0.944 3.294 -4.975 1.00 0.00 C -ATOM 121 C TRP A 5 -3.124 -1.416 -4.741 1.00 0.00 C -ATOM 122 O TRP A 5 -2.098 -2.131 -4.951 1.00 0.00 O -ATOM 123 OXT TRP A 5 -4.321 -1.777 -4.895 1.00 0.00 O +ATOM 1 N TRP A 1 -0.444 -6.226 2.607 1.00 0.00 N +ATOM 2 H TRP A 1 0.096 -5.324 2.607 1.00 0.00 H +ATOM 3 H2 TRP A 1 -0.254 -6.710 1.739 1.00 0.00 H +ATOM 4 H3 TRP A 1 -0.037 -6.760 3.329 1.00 0.00 H +ATOM 5 CA TRP A 1 -1.908 -5.977 2.696 1.00 0.00 C +ATOM 6 HA TRP A 1 -2.253 -5.708 1.712 1.00 0.00 H +ATOM 7 CB TRP A 1 -2.690 -7.295 3.029 1.00 0.00 C +ATOM 8 HB2 TRP A 1 -2.415 -8.017 2.301 1.00 0.00 H +ATOM 9 HB3 TRP A 1 -2.517 -7.631 4.049 1.00 0.00 H +ATOM 10 CG TRP A 1 -4.120 -6.973 2.763 1.00 0.00 C +ATOM 11 CD1 TRP A 1 -4.942 -6.368 3.686 1.00 0.00 C +ATOM 12 HD1 TRP A 1 -4.751 -6.227 4.787 1.00 0.00 H +ATOM 13 NE1 TRP A 1 -6.019 -5.749 3.050 1.00 0.00 N +ATOM 14 HE1 TRP A 1 -6.706 -5.220 3.572 1.00 0.00 H +ATOM 15 CE2 TRP A 1 -5.977 -5.933 1.691 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 -6.793 -5.533 0.591 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 -7.736 -4.990 0.715 1.00 0.00 H +ATOM 18 CH2 TRP A 1 -6.440 -5.900 -0.707 1.00 0.00 C +ATOM 19 HH2 TRP A 1 -7.067 -5.539 -1.512 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 -5.303 -6.658 -0.956 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 -5.009 -6.911 -1.937 1.00 0.00 H +ATOM 22 CE3 TRP A 1 -4.528 -7.032 0.120 1.00 0.00 C +ATOM 23 HE3 TRP A 1 -3.653 -7.691 -0.071 1.00 0.00 H +ATOM 24 CD2 TRP A 1 -4.854 -6.762 1.477 1.00 0.00 C +ATOM 25 C TRP A 1 -2.370 -4.790 3.601 1.00 0.00 C +ATOM 26 O TRP A 1 -2.179 -4.721 4.826 1.00 0.00 O +ATOM 27 N TRP A 2 -3.058 -3.874 2.951 1.00 0.00 N +ATOM 28 H TRP A 2 -3.265 -4.164 2.041 1.00 0.00 H +ATOM 29 CA TRP A 2 -3.422 -2.470 3.129 1.00 0.00 C +ATOM 30 HA TRP A 2 -4.045 -2.394 4.001 1.00 0.00 H +ATOM 31 CB TRP A 2 -2.118 -1.639 3.130 1.00 0.00 C +ATOM 32 HB2 TRP A 2 -2.331 -0.559 3.058 1.00 0.00 H +ATOM 33 HB3 TRP A 2 -1.843 -1.663 4.169 1.00 0.00 H +ATOM 34 CG TRP A 2 -1.029 -2.196 2.250 1.00 0.00 C +ATOM 35 CD1 TRP A 2 -1.158 -2.287 0.893 1.00 0.00 C +ATOM 36 HD1 TRP A 2 -2.022 -1.980 0.240 1.00 0.00 H +ATOM 37 NE1 TRP A 2 -0.079 -3.070 0.387 1.00 0.00 N +ATOM 38 HE1 TRP A 2 -0.184 -3.425 -0.558 1.00 0.00 H +ATOM 39 CE2 TRP A 2 0.687 -3.566 1.436 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 1.659 -4.604 1.393 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 2.028 -4.897 0.401 1.00 0.00 H +ATOM 42 CH2 TRP A 2 2.352 -4.926 2.598 1.00 0.00 C +ATOM 43 HH2 TRP A 2 3.214 -5.537 2.659 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 1.814 -4.355 3.763 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 2.311 -4.525 4.714 1.00 0.00 H +ATOM 46 CE3 TRP A 2 0.676 -3.479 3.803 1.00 0.00 C +ATOM 47 HE3 TRP A 2 0.308 -3.124 4.760 1.00 0.00 H +ATOM 48 CD2 TRP A 2 0.107 -3.027 2.640 1.00 0.00 C +ATOM 49 C TRP A 2 -4.341 -2.117 1.969 1.00 0.00 C +ATOM 50 O TRP A 2 -4.505 -2.934 1.050 1.00 0.00 O +ATOM 51 N TRP A 3 -4.864 -0.861 1.824 1.00 0.00 N +ATOM 52 H TRP A 3 -4.622 -0.184 2.505 1.00 0.00 H +ATOM 53 CA TRP A 3 -5.492 -0.440 0.504 1.00 0.00 C +ATOM 54 HA TRP A 3 -4.792 -0.838 -0.276 1.00 0.00 H +ATOM 55 CB TRP A 3 -6.796 -1.174 0.310 1.00 0.00 C +ATOM 56 HB2 TRP A 3 -6.746 -2.315 0.499 1.00 0.00 H +ATOM 57 HB3 TRP A 3 -7.572 -0.888 0.972 1.00 0.00 H +ATOM 58 CG TRP A 3 -7.356 -0.922 -1.110 1.00 0.00 C +ATOM 59 CD1 TRP A 3 -8.139 0.107 -1.543 1.00 0.00 C +ATOM 60 HD1 TRP A 3 -8.635 0.850 -0.906 1.00 0.00 H +ATOM 61 NE1 TRP A 3 -8.046 0.254 -2.891 1.00 0.00 N +ATOM 62 HE1 TRP A 3 -8.325 1.133 -3.353 1.00 0.00 H +ATOM 63 CE2 TRP A 3 -7.372 -0.810 -3.451 1.00 0.00 C +ATOM 64 CZ2 TRP A 3 -7.033 -1.121 -4.705 1.00 0.00 C +ATOM 65 HZ2 TRP A 3 -7.394 -0.460 -5.470 1.00 0.00 H +ATOM 66 CH2 TRP A 3 -6.222 -2.234 -5.015 1.00 0.00 C +ATOM 67 HH2 TRP A 3 -6.021 -2.443 -6.076 1.00 0.00 H +ATOM 68 CZ3 TRP A 3 -5.675 -2.984 -3.943 1.00 0.00 C +ATOM 69 HZ3 TRP A 3 -4.968 -3.737 -4.168 1.00 0.00 H +ATOM 70 CE3 TRP A 3 -6.019 -2.626 -2.641 1.00 0.00 C +ATOM 71 HE3 TRP A 3 -5.555 -3.161 -1.795 1.00 0.00 H +ATOM 72 CD2 TRP A 3 -6.868 -1.536 -2.322 1.00 0.00 C +ATOM 73 C TRP A 3 -5.602 1.090 0.232 1.00 0.00 C +ATOM 74 O TRP A 3 -5.606 1.468 -0.914 1.00 0.00 O +ATOM 75 N TRP A 4 -5.805 1.935 1.221 1.00 0.00 N +ATOM 76 H TRP A 4 -5.392 1.578 2.121 1.00 0.00 H +ATOM 77 CA TRP A 4 -6.749 3.123 1.251 1.00 0.00 C +ATOM 78 HA TRP A 4 -7.764 2.795 1.365 1.00 0.00 H +ATOM 79 CB TRP A 4 -6.435 3.863 2.609 1.00 0.00 C +ATOM 80 HB2 TRP A 4 -7.323 4.356 2.891 1.00 0.00 H +ATOM 81 HB3 TRP A 4 -6.144 3.090 3.353 1.00 0.00 H +ATOM 82 CG TRP A 4 -5.403 4.959 2.572 1.00 0.00 C +ATOM 83 CD1 TRP A 4 -5.404 6.014 1.699 1.00 0.00 C +ATOM 84 HD1 TRP A 4 -6.130 6.167 0.966 1.00 0.00 H +ATOM 85 NE1 TRP A 4 -4.239 6.773 1.819 1.00 0.00 N +ATOM 86 HE1 TRP A 4 -3.951 7.509 1.186 1.00 0.00 H +ATOM 87 CE2 TRP A 4 -3.506 6.345 2.941 1.00 0.00 C +ATOM 88 CZ2 TRP A 4 -2.393 6.860 3.612 1.00 0.00 C +ATOM 89 HZ2 TRP A 4 -1.832 7.700 3.182 1.00 0.00 H +ATOM 90 CH2 TRP A 4 -1.938 6.177 4.765 1.00 0.00 C +ATOM 91 HH2 TRP A 4 -1.100 6.604 5.305 1.00 0.00 H +ATOM 92 CZ3 TRP A 4 -2.569 4.954 5.199 1.00 0.00 C +ATOM 93 HZ3 TRP A 4 -1.965 4.373 5.873 1.00 0.00 H +ATOM 94 CE3 TRP A 4 -3.715 4.485 4.544 1.00 0.00 C +ATOM 95 HE3 TRP A 4 -4.131 3.513 4.751 1.00 0.00 H +ATOM 96 CD2 TRP A 4 -4.255 5.202 3.386 1.00 0.00 C +ATOM 97 C TRP A 4 -6.889 4.070 -0.025 1.00 0.00 C +ATOM 98 O TRP A 4 -7.825 4.851 0.089 1.00 0.00 O +ATOM 99 N TRP A 5 -6.139 4.051 -1.186 1.00 0.00 N +ATOM 100 H TRP A 5 -5.492 3.311 -1.221 1.00 0.00 H +ATOM 101 CA TRP A 5 -6.623 4.476 -2.540 1.00 0.00 C +ATOM 102 HA TRP A 5 -7.367 5.267 -2.383 1.00 0.00 H +ATOM 103 CB TRP A 5 -5.498 4.951 -3.491 1.00 0.00 C +ATOM 104 HB2 TRP A 5 -4.947 4.052 -3.831 1.00 0.00 H +ATOM 105 HB3 TRP A 5 -6.005 5.466 -4.301 1.00 0.00 H +ATOM 106 CG TRP A 5 -4.592 5.900 -2.897 1.00 0.00 C +ATOM 107 CD1 TRP A 5 -3.255 6.002 -3.067 1.00 0.00 C +ATOM 108 HD1 TRP A 5 -2.756 5.226 -3.683 1.00 0.00 H +ATOM 109 NE1 TRP A 5 -2.661 6.953 -2.295 1.00 0.00 N +ATOM 110 HE1 TRP A 5 -1.638 7.093 -2.128 1.00 0.00 H +ATOM 111 CE2 TRP A 5 -3.677 7.562 -1.585 1.00 0.00 C +ATOM 112 CZ2 TRP A 5 -3.559 8.588 -0.669 1.00 0.00 C +ATOM 113 HZ2 TRP A 5 -2.603 8.993 -0.421 1.00 0.00 H +ATOM 114 CH2 TRP A 5 -4.719 9.152 -0.109 1.00 0.00 C +ATOM 115 HH2 TRP A 5 -4.679 9.901 0.648 1.00 0.00 H +ATOM 116 CZ3 TRP A 5 -6.028 8.679 -0.500 1.00 0.00 C +ATOM 117 HZ3 TRP A 5 -6.978 9.015 -0.062 1.00 0.00 H +ATOM 118 CE3 TRP A 5 -6.090 7.516 -1.303 1.00 0.00 C +ATOM 119 HE3 TRP A 5 -7.083 7.024 -1.559 1.00 0.00 H +ATOM 120 CD2 TRP A 5 -4.929 6.979 -1.926 1.00 0.00 C +ATOM 121 C TRP A 5 -7.428 3.343 -3.197 1.00 0.00 C +ATOM 122 O TRP A 5 -8.491 2.951 -2.638 1.00 0.00 O +ATOM 123 OXT TRP A 5 -6.883 2.712 -4.135 1.00 0.00 O TER 124 TRP A 5 -ATOM 125 N TYR B 1 0.315 4.460 -1.515 1.00 0.00 N -ATOM 126 H TYR B 1 0.485 5.333 -1.135 1.00 0.00 H -ATOM 127 H2 TYR B 1 -0.624 4.452 -1.987 1.00 0.00 H -ATOM 128 H3 TYR B 1 1.056 4.309 -2.178 1.00 0.00 H -ATOM 129 CA TYR B 1 0.287 3.388 -0.524 1.00 0.00 C -ATOM 130 HA TYR B 1 1.135 3.518 0.031 1.00 0.00 H -ATOM 131 CB TYR B 1 -1.019 3.393 0.409 1.00 0.00 C -ATOM 132 HB2 TYR B 1 -1.148 2.366 0.759 1.00 0.00 H -ATOM 133 HB3 TYR B 1 -0.703 3.990 1.275 1.00 0.00 H -ATOM 134 CG TYR B 1 -2.299 4.004 -0.177 1.00 0.00 C -ATOM 135 CD1 TYR B 1 -3.082 3.370 -1.144 1.00 0.00 C -ATOM 136 HD1 TYR B 1 -2.798 2.413 -1.561 1.00 0.00 H -ATOM 137 CE1 TYR B 1 -4.181 3.901 -1.742 1.00 0.00 C -ATOM 138 HE1 TYR B 1 -4.759 3.315 -2.453 1.00 0.00 H -ATOM 139 CZ TYR B 1 -4.596 5.194 -1.447 1.00 0.00 C -ATOM 140 OH TYR B 1 -5.737 5.622 -2.019 1.00 0.00 O -ATOM 141 HH TYR B 1 -6.155 4.866 -2.480 1.00 0.00 H -ATOM 142 CE2 TYR B 1 -3.875 5.932 -0.486 1.00 0.00 C -ATOM 143 HE2 TYR B 1 -4.210 6.928 -0.172 1.00 0.00 H -ATOM 144 CD2 TYR B 1 -2.715 5.299 0.113 1.00 0.00 C -ATOM 145 HD2 TYR B 1 -2.053 5.839 0.754 1.00 0.00 H -ATOM 146 C TYR B 1 0.466 2.042 -1.241 1.00 0.00 C -ATOM 147 O TYR B 1 -0.038 1.870 -2.374 1.00 0.00 O -ATOM 148 N TYR B 2 1.272 1.164 -0.691 1.00 0.00 N -ATOM 149 H TYR B 2 1.860 1.409 0.135 1.00 0.00 H -ATOM 150 CA TYR B 2 1.307 -0.238 -1.135 1.00 0.00 C -ATOM 151 HA TYR B 2 0.440 -0.249 -1.747 1.00 0.00 H -ATOM 152 CB TYR B 2 2.444 -0.535 -2.130 1.00 0.00 C -ATOM 153 HB2 TYR B 2 2.546 0.296 -2.895 1.00 0.00 H -ATOM 154 HB3 TYR B 2 3.334 -0.664 -1.503 1.00 0.00 H -ATOM 155 CG TYR B 2 2.268 -1.816 -2.913 1.00 0.00 C -ATOM 156 CD1 TYR B 2 1.042 -2.060 -3.576 1.00 0.00 C -ATOM 157 HD1 TYR B 2 0.253 -1.343 -3.622 1.00 0.00 H -ATOM 158 CE1 TYR B 2 0.809 -3.340 -4.120 1.00 0.00 C -ATOM 159 HE1 TYR B 2 -0.145 -3.545 -4.484 1.00 0.00 H -ATOM 160 CZ TYR B 2 1.885 -4.229 -4.252 1.00 0.00 C -ATOM 161 OH TYR B 2 1.687 -5.524 -4.620 1.00 0.00 O -ATOM 162 HH TYR B 2 2.408 -6.089 -4.481 1.00 0.00 H -ATOM 163 CE2 TYR B 2 3.091 -3.974 -3.673 1.00 0.00 C -ATOM 164 HE2 TYR B 2 3.916 -4.589 -3.814 1.00 0.00 H -ATOM 165 CD2 TYR B 2 3.289 -2.778 -2.962 1.00 0.00 C -ATOM 166 HD2 TYR B 2 4.274 -2.667 -2.530 1.00 0.00 H -ATOM 167 C TYR B 2 1.123 -1.283 -0.030 1.00 0.00 C -ATOM 168 O TYR B 2 1.202 -2.460 -0.233 1.00 0.00 O -ATOM 169 N TYR B 3 0.629 -1.027 1.185 1.00 0.00 N -ATOM 170 H TYR B 3 0.414 -1.864 1.742 1.00 0.00 H -ATOM 171 CA TYR B 3 0.819 0.136 2.046 1.00 0.00 C -ATOM 172 HA TYR B 3 0.279 0.951 1.585 1.00 0.00 H -ATOM 173 CB TYR B 3 0.140 -0.083 3.497 1.00 0.00 C -ATOM 174 HB2 TYR B 3 0.264 0.893 4.018 1.00 0.00 H -ATOM 175 HB3 TYR B 3 0.704 -0.809 4.006 1.00 0.00 H -ATOM 176 CG TYR B 3 -1.349 -0.321 3.699 1.00 0.00 C -ATOM 177 CD1 TYR B 3 -1.770 -1.611 3.446 1.00 0.00 C -ATOM 178 HD1 TYR B 3 -1.061 -2.388 3.229 1.00 0.00 H -ATOM 179 CE1 TYR B 3 -3.039 -1.949 3.988 1.00 0.00 C -ATOM 180 HE1 TYR B 3 -3.342 -2.993 3.959 1.00 0.00 H -ATOM 181 CZ TYR B 3 -3.835 -1.001 4.651 1.00 0.00 C -ATOM 182 OH TYR B 3 -5.085 -1.404 5.072 1.00 0.00 O -ATOM 183 HH TYR B 3 -5.217 -2.218 5.472 1.00 0.00 H -ATOM 184 CE2 TYR B 3 -3.342 0.312 4.906 1.00 0.00 C -ATOM 185 HE2 TYR B 3 -3.885 1.013 5.481 1.00 0.00 H -ATOM 186 CD2 TYR B 3 -2.125 0.683 4.322 1.00 0.00 C -ATOM 187 HD2 TYR B 3 -1.753 1.691 4.434 1.00 0.00 H -ATOM 188 C TYR B 3 2.324 0.510 2.275 1.00 0.00 C -ATOM 189 O TYR B 3 3.121 0.305 1.378 1.00 0.00 O -ATOM 190 N TYR B 4 2.736 0.845 3.479 1.00 0.00 N -ATOM 191 H TYR B 4 2.019 1.053 4.110 1.00 0.00 H -ATOM 192 CA TYR B 4 4.075 1.080 4.000 1.00 0.00 C -ATOM 193 HA TYR B 4 3.866 1.486 4.972 1.00 0.00 H -ATOM 194 CB TYR B 4 4.846 -0.240 4.207 1.00 0.00 C -ATOM 195 HB2 TYR B 4 5.566 -0.298 3.382 1.00 0.00 H -ATOM 196 HB3 TYR B 4 5.364 -0.160 5.126 1.00 0.00 H -ATOM 197 CG TYR B 4 3.881 -1.442 4.203 1.00 0.00 C -ATOM 198 CD1 TYR B 4 3.750 -2.183 2.993 1.00 0.00 C -ATOM 199 HD1 TYR B 4 4.226 -1.840 2.081 1.00 0.00 H -ATOM 200 CE1 TYR B 4 2.904 -3.278 2.881 1.00 0.00 C -ATOM 201 HE1 TYR B 4 2.931 -3.824 2.034 1.00 0.00 H -ATOM 202 CZ TYR B 4 2.008 -3.543 3.928 1.00 0.00 C -ATOM 203 OH TYR B 4 0.953 -4.271 3.592 1.00 0.00 O -ATOM 204 HH TYR B 4 1.166 -5.189 3.347 1.00 0.00 H -ATOM 205 CE2 TYR B 4 2.029 -2.726 5.153 1.00 0.00 C -ATOM 206 HE2 TYR B 4 1.233 -2.871 5.869 1.00 0.00 H -ATOM 207 CD2 TYR B 4 3.043 -1.740 5.277 1.00 0.00 C -ATOM 208 HD2 TYR B 4 3.128 -1.078 6.124 1.00 0.00 H -ATOM 209 C TYR B 4 4.735 2.155 3.095 1.00 0.00 C -ATOM 210 O TYR B 4 5.687 1.878 2.399 1.00 0.00 O -ATOM 211 N TYR B 5 4.284 3.411 3.054 1.00 0.00 N -ATOM 212 H TYR B 5 4.741 3.952 2.387 1.00 0.00 H -ATOM 213 CA TYR B 5 3.131 4.027 3.686 1.00 0.00 C -ATOM 214 HA TYR B 5 3.141 3.890 4.704 1.00 0.00 H -ATOM 215 CB TYR B 5 3.224 5.567 3.585 1.00 0.00 C -ATOM 216 HB2 TYR B 5 2.668 5.968 4.422 1.00 0.00 H -ATOM 217 HB3 TYR B 5 4.244 5.929 3.704 1.00 0.00 H -ATOM 218 CG TYR B 5 2.537 6.176 2.392 1.00 0.00 C -ATOM 219 CD1 TYR B 5 1.176 6.426 2.487 1.00 0.00 C -ATOM 220 HD1 TYR B 5 0.656 6.343 3.408 1.00 0.00 H -ATOM 221 CE1 TYR B 5 0.467 6.862 1.384 1.00 0.00 C -ATOM 222 HE1 TYR B 5 -0.565 7.094 1.439 1.00 0.00 H -ATOM 223 CZ TYR B 5 1.075 6.955 0.132 1.00 0.00 C -ATOM 224 OH TYR B 5 0.378 7.277 -1.006 1.00 0.00 O -ATOM 225 HH TYR B 5 0.887 7.243 -1.787 1.00 0.00 H -ATOM 226 CE2 TYR B 5 2.488 6.768 0.104 1.00 0.00 C -ATOM 227 HE2 TYR B 5 2.924 6.773 -0.879 1.00 0.00 H -ATOM 228 CD2 TYR B 5 3.240 6.363 1.204 1.00 0.00 C -ATOM 229 HD2 TYR B 5 4.272 6.011 1.141 1.00 0.00 H -ATOM 230 C TYR B 5 1.723 3.589 3.198 1.00 0.00 C -ATOM 231 O TYR B 5 0.731 3.624 3.944 1.00 0.00 O -ATOM 232 OXT TYR B 5 1.579 3.174 1.999 1.00 0.00 O +ATOM 125 N TYR B 1 -4.776 1.271 -3.563 1.00 0.00 N +ATOM 126 H TYR B 1 -5.148 0.421 -3.982 1.00 0.00 H +ATOM 127 H2 TYR B 1 -5.418 2.023 -3.807 1.00 0.00 H +ATOM 128 H3 TYR B 1 -4.872 1.176 -2.582 1.00 0.00 H +ATOM 129 CA TYR B 1 -3.329 1.433 -3.991 1.00 0.00 C +ATOM 130 HA TYR B 1 -3.290 1.737 -4.999 1.00 0.00 H +ATOM 131 CB TYR B 1 -2.717 2.493 -3.065 1.00 0.00 C +ATOM 132 HB2 TYR B 1 -1.746 2.860 -3.402 1.00 0.00 H +ATOM 133 HB3 TYR B 1 -3.293 3.390 -3.294 1.00 0.00 H +ATOM 134 CG TYR B 1 -2.703 2.270 -1.567 1.00 0.00 C +ATOM 135 CD1 TYR B 1 -2.375 1.043 -0.941 1.00 0.00 C +ATOM 136 HD1 TYR B 1 -2.135 0.166 -1.484 1.00 0.00 H +ATOM 137 CE1 TYR B 1 -2.327 0.958 0.414 1.00 0.00 C +ATOM 138 HE1 TYR B 1 -2.055 0.054 0.916 1.00 0.00 H +ATOM 139 CZ TYR B 1 -2.750 1.976 1.273 1.00 0.00 C +ATOM 140 OH TYR B 1 -3.021 1.659 2.583 1.00 0.00 O +ATOM 141 HH TYR B 1 -2.886 0.737 2.890 1.00 0.00 H +ATOM 142 CE2 TYR B 1 -3.142 3.190 0.654 1.00 0.00 C +ATOM 143 HE2 TYR B 1 -3.613 3.953 1.215 1.00 0.00 H +ATOM 144 CD2 TYR B 1 -3.026 3.382 -0.730 1.00 0.00 C +ATOM 145 HD2 TYR B 1 -3.270 4.388 -1.066 1.00 0.00 H +ATOM 146 C TYR B 1 -2.581 0.154 -3.866 1.00 0.00 C +ATOM 147 O TYR B 1 -3.250 -0.805 -3.530 1.00 0.00 O +ATOM 148 N TYR B 2 -1.248 0.010 -3.913 1.00 0.00 N +ATOM 149 H TYR B 2 -0.726 0.786 -4.331 1.00 0.00 H +ATOM 150 CA TYR B 2 -0.452 -1.050 -3.345 1.00 0.00 C +ATOM 151 HA TYR B 2 -0.961 -1.237 -2.354 1.00 0.00 H +ATOM 152 CB TYR B 2 -0.692 -2.416 -4.090 1.00 0.00 C +ATOM 153 HB2 TYR B 2 -1.497 -2.202 -4.735 1.00 0.00 H +ATOM 154 HB3 TYR B 2 0.120 -2.568 -4.747 1.00 0.00 H +ATOM 155 CG TYR B 2 -0.835 -3.558 -3.108 1.00 0.00 C +ATOM 156 CD1 TYR B 2 0.142 -4.582 -2.941 1.00 0.00 C +ATOM 157 HD1 TYR B 2 0.968 -4.456 -3.612 1.00 0.00 H +ATOM 158 CE1 TYR B 2 0.033 -5.573 -1.975 1.00 0.00 C +ATOM 159 HE1 TYR B 2 0.821 -6.282 -1.851 1.00 0.00 H +ATOM 160 CZ TYR B 2 -1.071 -5.613 -1.100 1.00 0.00 C +ATOM 161 OH TYR B 2 -1.127 -6.524 -0.138 1.00 0.00 O +ATOM 162 HH TYR B 2 -1.151 -7.420 -0.510 1.00 0.00 H +ATOM 163 CE2 TYR B 2 -2.079 -4.567 -1.275 1.00 0.00 C +ATOM 164 HE2 TYR B 2 -2.944 -4.479 -0.632 1.00 0.00 H +ATOM 165 CD2 TYR B 2 -1.989 -3.621 -2.257 1.00 0.00 C +ATOM 166 HD2 TYR B 2 -2.800 -2.917 -2.288 1.00 0.00 H +ATOM 167 C TYR B 2 1.027 -0.694 -3.140 1.00 0.00 C +ATOM 168 O TYR B 2 1.883 -1.565 -3.275 1.00 0.00 O +ATOM 169 N TYR B 3 1.401 0.567 -2.855 1.00 0.00 N +ATOM 170 H TYR B 3 2.376 0.609 -2.915 1.00 0.00 H +ATOM 171 CA TYR B 3 0.850 1.589 -1.985 1.00 0.00 C +ATOM 172 HA TYR B 3 -0.199 1.636 -2.173 1.00 0.00 H +ATOM 173 CB TYR B 3 1.296 1.142 -0.532 1.00 0.00 C +ATOM 174 HB2 TYR B 3 0.950 0.153 -0.416 1.00 0.00 H +ATOM 175 HB3 TYR B 3 2.364 1.080 -0.533 1.00 0.00 H +ATOM 176 CG TYR B 3 0.887 1.915 0.802 1.00 0.00 C +ATOM 177 CD1 TYR B 3 0.475 1.134 1.858 1.00 0.00 C +ATOM 178 HD1 TYR B 3 0.412 0.048 1.703 1.00 0.00 H +ATOM 179 CE1 TYR B 3 0.129 1.730 3.092 1.00 0.00 C +ATOM 180 HE1 TYR B 3 -0.258 1.193 3.916 1.00 0.00 H +ATOM 181 CZ TYR B 3 0.160 3.134 3.259 1.00 0.00 C +ATOM 182 OH TYR B 3 0.076 3.680 4.484 1.00 0.00 O +ATOM 183 HH TYR B 3 -0.126 2.993 5.161 1.00 0.00 H +ATOM 184 CE2 TYR B 3 0.610 3.888 2.163 1.00 0.00 C +ATOM 185 HE2 TYR B 3 0.558 4.968 2.277 1.00 0.00 H +ATOM 186 CD2 TYR B 3 1.055 3.280 0.988 1.00 0.00 C +ATOM 187 HD2 TYR B 3 1.195 3.925 0.197 1.00 0.00 H +ATOM 188 C TYR B 3 1.209 3.071 -2.258 1.00 0.00 C +ATOM 189 O TYR B 3 0.382 3.940 -2.114 1.00 0.00 O +ATOM 190 N TYR B 4 2.503 3.493 -2.560 1.00 0.00 N +ATOM 191 H TYR B 4 2.586 4.497 -2.511 1.00 0.00 H +ATOM 192 CA TYR B 4 3.753 2.844 -3.050 1.00 0.00 C +ATOM 193 HA TYR B 4 3.827 1.772 -2.854 1.00 0.00 H +ATOM 194 CB TYR B 4 3.847 2.980 -4.547 1.00 0.00 C +ATOM 195 HB2 TYR B 4 4.076 3.967 -4.865 1.00 0.00 H +ATOM 196 HB3 TYR B 4 4.615 2.315 -4.828 1.00 0.00 H +ATOM 197 CG TYR B 4 2.556 2.633 -5.242 1.00 0.00 C +ATOM 198 CD1 TYR B 4 1.616 3.672 -5.408 1.00 0.00 C +ATOM 199 HD1 TYR B 4 1.966 4.732 -5.258 1.00 0.00 H +ATOM 200 CE1 TYR B 4 0.323 3.382 -5.858 1.00 0.00 C +ATOM 201 HE1 TYR B 4 -0.399 4.192 -5.892 1.00 0.00 H +ATOM 202 CZ TYR B 4 -0.040 2.035 -6.172 1.00 0.00 C +ATOM 203 OH TYR B 4 -1.277 1.699 -6.616 1.00 0.00 O +ATOM 204 HH TYR B 4 -1.873 2.327 -6.217 1.00 0.00 H +ATOM 205 CE2 TYR B 4 0.912 1.055 -6.038 1.00 0.00 C +ATOM 206 HE2 TYR B 4 0.601 0.061 -6.386 1.00 0.00 H +ATOM 207 CD2 TYR B 4 2.232 1.336 -5.603 1.00 0.00 C +ATOM 208 HD2 TYR B 4 3.063 0.600 -5.505 1.00 0.00 H +ATOM 209 C TYR B 4 5.002 3.453 -2.425 1.00 0.00 C +ATOM 210 O TYR B 4 6.096 2.997 -2.746 1.00 0.00 O +ATOM 211 N TYR B 5 4.765 4.395 -1.499 1.00 0.00 N +ATOM 212 H TYR B 5 3.825 4.747 -1.416 1.00 0.00 H +ATOM 213 CA TYR B 5 5.484 4.534 -0.196 1.00 0.00 C +ATOM 214 HA TYR B 5 6.503 4.387 -0.402 1.00 0.00 H +ATOM 215 CB TYR B 5 5.138 5.906 0.377 1.00 0.00 C +ATOM 216 HB2 TYR B 5 5.176 5.866 1.484 1.00 0.00 H +ATOM 217 HB3 TYR B 5 5.821 6.630 0.024 1.00 0.00 H +ATOM 218 CG TYR B 5 3.840 6.467 -0.083 1.00 0.00 C +ATOM 219 CD1 TYR B 5 3.671 7.123 -1.292 1.00 0.00 C +ATOM 220 HD1 TYR B 5 4.483 7.151 -2.010 1.00 0.00 H +ATOM 221 CE1 TYR B 5 2.408 7.532 -1.681 1.00 0.00 C +ATOM 222 HE1 TYR B 5 2.282 7.980 -2.647 1.00 0.00 H +ATOM 223 CZ TYR B 5 1.297 7.412 -0.838 1.00 0.00 C +ATOM 224 OH TYR B 5 0.006 7.683 -1.239 1.00 0.00 O +ATOM 225 HH TYR B 5 -0.487 8.020 -0.451 1.00 0.00 H +ATOM 226 CE2 TYR B 5 1.482 6.925 0.435 1.00 0.00 C +ATOM 227 HE2 TYR B 5 0.587 6.836 1.030 1.00 0.00 H +ATOM 228 CD2 TYR B 5 2.744 6.470 0.795 1.00 0.00 C +ATOM 229 HD2 TYR B 5 2.714 6.000 1.731 1.00 0.00 H +ATOM 230 C TYR B 5 4.976 3.453 0.739 1.00 0.00 C +ATOM 231 O TYR B 5 5.680 3.122 1.658 1.00 0.00 O +ATOM 232 OXT TYR B 5 3.836 2.952 0.556 1.00 0.00 O TER 233 TYR B 5 -ATOM 234 N VAL C 1 1.196 -5.189 -1.641 1.00 0.00 N -ATOM 235 H VAL C 1 1.525 -4.316 -2.090 1.00 0.00 H -ATOM 236 H2 VAL C 1 0.212 -5.040 -1.362 1.00 0.00 H -ATOM 237 H3 VAL C 1 1.343 -5.954 -2.209 1.00 0.00 H -ATOM 238 CA VAL C 1 1.996 -5.426 -0.442 1.00 0.00 C -ATOM 239 HA VAL C 1 1.726 -4.660 0.281 1.00 0.00 H -ATOM 240 CB VAL C 1 1.579 -6.679 0.320 1.00 0.00 C -ATOM 241 HB VAL C 1 0.562 -6.468 0.710 1.00 0.00 H -ATOM 242 CG1 VAL C 1 1.620 -8.027 -0.463 1.00 0.00 C -ATOM 243 HG11 VAL C 1 2.640 -8.257 -0.752 1.00 0.00 H -ATOM 244 HG12 VAL C 1 1.218 -8.809 0.158 1.00 0.00 H -ATOM 245 HG13 VAL C 1 1.009 -7.944 -1.416 1.00 0.00 H -ATOM 246 CG2 VAL C 1 2.462 -6.860 1.548 1.00 0.00 C -ATOM 247 HG21 VAL C 1 2.366 -6.015 2.245 1.00 0.00 H -ATOM 248 HG22 VAL C 1 2.132 -7.781 2.017 1.00 0.00 H -ATOM 249 HG23 VAL C 1 3.499 -6.977 1.174 1.00 0.00 H -ATOM 250 C VAL C 1 3.508 -5.427 -0.804 1.00 0.00 C -ATOM 251 O VAL C 1 4.024 -6.399 -1.404 1.00 0.00 O -ATOM 252 N VAL C 2 4.185 -4.376 -0.409 1.00 0.00 N -ATOM 253 H VAL C 2 3.664 -3.599 -0.162 1.00 0.00 H -ATOM 254 CA VAL C 2 5.585 -4.476 0.124 1.00 0.00 C -ATOM 255 HA VAL C 2 5.399 -5.223 0.900 1.00 0.00 H -ATOM 256 CB VAL C 2 6.668 -4.925 -1.022 1.00 0.00 C -ATOM 257 HB VAL C 2 6.551 -6.035 -1.261 1.00 0.00 H -ATOM 258 CG1 VAL C 2 6.629 -4.140 -2.377 1.00 0.00 C -ATOM 259 HG11 VAL C 2 6.809 -3.046 -2.245 1.00 0.00 H -ATOM 260 HG12 VAL C 2 7.315 -4.619 -3.022 1.00 0.00 H -ATOM 261 HG13 VAL C 2 5.671 -4.234 -2.841 1.00 0.00 H -ATOM 262 CG2 VAL C 2 7.971 -4.841 -0.356 1.00 0.00 C -ATOM 263 HG21 VAL C 2 7.933 -5.481 0.535 1.00 0.00 H -ATOM 264 HG22 VAL C 2 8.725 -5.299 -0.948 1.00 0.00 H -ATOM 265 HG23 VAL C 2 8.286 -3.818 -0.067 1.00 0.00 H -ATOM 266 C VAL C 2 5.963 -3.173 0.851 1.00 0.00 C -ATOM 267 O VAL C 2 6.212 -3.203 2.027 1.00 0.00 O -ATOM 268 N VAL C 3 6.079 -2.065 0.078 1.00 0.00 N -ATOM 269 H VAL C 3 5.874 -2.191 -0.879 1.00 0.00 H -ATOM 270 CA VAL C 3 6.490 -0.721 0.460 1.00 0.00 C -ATOM 271 HA VAL C 3 6.022 -0.372 1.319 1.00 0.00 H -ATOM 272 CB VAL C 3 7.994 -0.726 0.667 1.00 0.00 C -ATOM 273 HB VAL C 3 8.308 -1.629 1.119 1.00 0.00 H -ATOM 274 CG1 VAL C 3 8.894 -0.665 -0.575 1.00 0.00 C -ATOM 275 HG11 VAL C 3 8.990 0.304 -0.892 1.00 0.00 H -ATOM 276 HG12 VAL C 3 9.870 -0.934 -0.342 1.00 0.00 H -ATOM 277 HG13 VAL C 3 8.672 -1.350 -1.399 1.00 0.00 H -ATOM 278 CG2 VAL C 3 8.443 0.359 1.587 1.00 0.00 C -ATOM 279 HG21 VAL C 3 7.795 0.284 2.505 1.00 0.00 H -ATOM 280 HG22 VAL C 3 9.438 0.175 1.807 1.00 0.00 H -ATOM 281 HG23 VAL C 3 8.359 1.387 1.125 1.00 0.00 H -ATOM 282 C VAL C 3 6.196 0.290 -0.686 1.00 0.00 C -ATOM 283 O VAL C 3 5.923 -0.113 -1.843 1.00 0.00 O -ATOM 284 N VAL C 4 6.231 1.579 -0.379 1.00 0.00 N -ATOM 285 H VAL C 4 6.343 1.720 0.619 1.00 0.00 H -ATOM 286 CA VAL C 4 6.144 2.662 -1.358 1.00 0.00 C -ATOM 287 HA VAL C 4 6.795 2.358 -2.213 1.00 0.00 H -ATOM 288 CB VAL C 4 4.651 2.806 -1.770 1.00 0.00 C -ATOM 289 HB VAL C 4 4.318 1.794 -2.047 1.00 0.00 H -ATOM 290 CG1 VAL C 4 3.764 3.249 -0.668 1.00 0.00 C -ATOM 291 HG11 VAL C 4 4.118 4.208 -0.194 1.00 0.00 H -ATOM 292 HG12 VAL C 4 2.801 3.510 -1.120 1.00 0.00 H -ATOM 293 HG13 VAL C 4 3.632 2.416 0.048 1.00 0.00 H -ATOM 294 CG2 VAL C 4 4.360 3.526 -3.094 1.00 0.00 C -ATOM 295 HG21 VAL C 4 5.228 3.413 -3.704 1.00 0.00 H -ATOM 296 HG22 VAL C 4 3.535 3.101 -3.567 1.00 0.00 H -ATOM 297 HG23 VAL C 4 4.063 4.578 -2.883 1.00 0.00 H -ATOM 298 C VAL C 4 6.732 4.022 -0.929 1.00 0.00 C -ATOM 299 O VAL C 4 6.342 5.108 -1.439 1.00 0.00 O -ATOM 300 N VAL C 5 7.694 3.954 0.026 1.00 0.00 N -ATOM 301 H VAL C 5 7.936 3.019 0.342 1.00 0.00 H -ATOM 302 CA VAL C 5 8.297 5.102 0.681 1.00 0.00 C -ATOM 303 HA VAL C 5 8.340 5.940 -0.035 1.00 0.00 H -ATOM 304 CB VAL C 5 7.442 5.635 1.910 1.00 0.00 C -ATOM 305 HB VAL C 5 6.441 5.674 1.615 1.00 0.00 H -ATOM 306 CG1 VAL C 5 7.592 4.711 3.112 1.00 0.00 C -ATOM 307 HG11 VAL C 5 8.606 4.844 3.445 1.00 0.00 H -ATOM 308 HG12 VAL C 5 6.908 5.016 3.837 1.00 0.00 H -ATOM 309 HG13 VAL C 5 7.517 3.701 2.797 1.00 0.00 H -ATOM 310 CG2 VAL C 5 7.827 7.062 2.269 1.00 0.00 C -ATOM 311 HG21 VAL C 5 7.889 7.754 1.420 1.00 0.00 H -ATOM 312 HG22 VAL C 5 7.091 7.521 2.974 1.00 0.00 H -ATOM 313 HG23 VAL C 5 8.807 7.021 2.649 1.00 0.00 H -ATOM 314 C VAL C 5 9.776 4.848 1.130 1.00 0.00 C -ATOM 315 O VAL C 5 10.135 3.643 1.203 1.00 0.00 O -ATOM 316 OXT VAL C 5 10.542 5.857 1.140 1.00 0.00 O +ATOM 234 N VAL C 1 3.186 1.989 2.855 1.00 0.00 N +ATOM 235 H VAL C 1 3.864 2.297 2.126 1.00 0.00 H +ATOM 236 H2 VAL C 1 3.198 2.712 3.533 1.00 0.00 H +ATOM 237 H3 VAL C 1 2.334 2.016 2.319 1.00 0.00 H +ATOM 238 CA VAL C 1 3.636 0.591 3.136 1.00 0.00 C +ATOM 239 HA VAL C 1 4.656 0.543 3.417 1.00 0.00 H +ATOM 240 CB VAL C 1 2.887 0.054 4.366 1.00 0.00 C +ATOM 241 HB VAL C 1 1.798 -0.042 4.134 1.00 0.00 H +ATOM 242 CG1 VAL C 1 3.370 -1.325 4.818 1.00 0.00 C +ATOM 243 HG11 VAL C 1 4.325 -1.241 5.276 1.00 0.00 H +ATOM 244 HG12 VAL C 1 2.675 -1.740 5.568 1.00 0.00 H +ATOM 245 HG13 VAL C 1 3.353 -2.056 3.931 1.00 0.00 H +ATOM 246 CG2 VAL C 1 2.915 1.028 5.535 1.00 0.00 C +ATOM 247 HG21 VAL C 1 2.264 1.864 5.394 1.00 0.00 H +ATOM 248 HG22 VAL C 1 2.689 0.384 6.401 1.00 0.00 H +ATOM 249 HG23 VAL C 1 3.881 1.464 5.701 1.00 0.00 H +ATOM 250 C VAL C 1 3.553 -0.191 1.834 1.00 0.00 C +ATOM 251 O VAL C 1 2.596 -0.963 1.600 1.00 0.00 O +ATOM 252 N VAL C 2 4.412 0.137 0.783 1.00 0.00 N +ATOM 253 H VAL C 2 4.962 1.008 0.752 1.00 0.00 H +ATOM 254 CA VAL C 2 4.633 -0.809 -0.359 1.00 0.00 C +ATOM 255 HA VAL C 2 3.707 -0.786 -0.947 1.00 0.00 H +ATOM 256 CB VAL C 2 5.611 -0.154 -1.347 1.00 0.00 C +ATOM 257 HB VAL C 2 5.383 0.897 -1.287 1.00 0.00 H +ATOM 258 CG1 VAL C 2 7.046 -0.218 -0.844 1.00 0.00 C +ATOM 259 HG11 VAL C 2 7.368 -1.251 -0.830 1.00 0.00 H +ATOM 260 HG12 VAL C 2 7.589 0.300 -1.569 1.00 0.00 H +ATOM 261 HG13 VAL C 2 7.108 0.223 0.099 1.00 0.00 H +ATOM 262 CG2 VAL C 2 5.465 -0.697 -2.706 1.00 0.00 C +ATOM 263 HG21 VAL C 2 4.410 -0.782 -3.022 1.00 0.00 H +ATOM 264 HG22 VAL C 2 5.820 0.108 -3.332 1.00 0.00 H +ATOM 265 HG23 VAL C 2 6.076 -1.570 -2.914 1.00 0.00 H +ATOM 266 C VAL C 2 4.888 -2.213 -0.015 1.00 0.00 C +ATOM 267 O VAL C 2 5.328 -2.556 1.047 1.00 0.00 O +ATOM 268 N VAL C 3 4.469 -3.128 -0.894 1.00 0.00 N +ATOM 269 H VAL C 3 4.072 -2.746 -1.707 1.00 0.00 H +ATOM 270 CA VAL C 3 4.609 -4.526 -0.850 1.00 0.00 C +ATOM 271 HA VAL C 3 4.213 -4.892 0.155 1.00 0.00 H +ATOM 272 CB VAL C 3 3.735 -5.116 -1.948 1.00 0.00 C +ATOM 273 HB VAL C 3 2.780 -4.724 -1.903 1.00 0.00 H +ATOM 274 CG1 VAL C 3 4.048 -4.883 -3.428 1.00 0.00 C +ATOM 275 HG11 VAL C 3 4.907 -5.396 -3.825 1.00 0.00 H +ATOM 276 HG12 VAL C 3 3.242 -5.388 -3.941 1.00 0.00 H +ATOM 277 HG13 VAL C 3 4.036 -3.817 -3.700 1.00 0.00 H +ATOM 278 CG2 VAL C 3 3.715 -6.647 -1.763 1.00 0.00 C +ATOM 279 HG21 VAL C 3 3.598 -6.911 -0.719 1.00 0.00 H +ATOM 280 HG22 VAL C 3 2.850 -7.025 -2.218 1.00 0.00 H +ATOM 281 HG23 VAL C 3 4.553 -7.257 -2.075 1.00 0.00 H +ATOM 282 C VAL C 3 6.080 -4.969 -0.860 1.00 0.00 C +ATOM 283 O VAL C 3 6.606 -5.504 -1.803 1.00 0.00 O +ATOM 284 N VAL C 4 6.730 -4.639 0.250 1.00 0.00 N +ATOM 285 H VAL C 4 6.227 -3.971 0.849 1.00 0.00 H +ATOM 286 CA VAL C 4 8.083 -5.116 0.740 1.00 0.00 C +ATOM 287 HA VAL C 4 8.112 -6.219 0.596 1.00 0.00 H +ATOM 288 CB VAL C 4 9.283 -4.563 -0.150 1.00 0.00 C +ATOM 289 HB VAL C 4 8.936 -4.433 -1.182 1.00 0.00 H +ATOM 290 CG1 VAL C 4 9.543 -3.135 0.244 1.00 0.00 C +ATOM 291 HG11 VAL C 4 9.951 -3.096 1.245 1.00 0.00 H +ATOM 292 HG12 VAL C 4 10.289 -2.647 -0.394 1.00 0.00 H +ATOM 293 HG13 VAL C 4 8.591 -2.637 0.238 1.00 0.00 H +ATOM 294 CG2 VAL C 4 10.505 -5.393 -0.162 1.00 0.00 C +ATOM 295 HG21 VAL C 4 10.286 -6.535 -0.277 1.00 0.00 H +ATOM 296 HG22 VAL C 4 11.063 -4.949 -0.997 1.00 0.00 H +ATOM 297 HG23 VAL C 4 11.032 -5.199 0.805 1.00 0.00 H +ATOM 298 C VAL C 4 8.281 -4.851 2.270 1.00 0.00 C +ATOM 299 O VAL C 4 9.245 -5.281 2.934 1.00 0.00 O +ATOM 300 N VAL C 5 7.307 -4.236 2.935 1.00 0.00 N +ATOM 301 H VAL C 5 6.433 -3.991 2.482 1.00 0.00 H +ATOM 302 CA VAL C 5 7.202 -3.914 4.321 1.00 0.00 C +ATOM 303 HA VAL C 5 7.819 -4.534 5.044 1.00 0.00 H +ATOM 304 CB VAL C 5 7.688 -2.435 4.556 1.00 0.00 C +ATOM 305 HB VAL C 5 8.780 -2.536 4.351 1.00 0.00 H +ATOM 306 CG1 VAL C 5 7.100 -1.468 3.593 1.00 0.00 C +ATOM 307 HG11 VAL C 5 5.976 -1.605 3.499 1.00 0.00 H +ATOM 308 HG12 VAL C 5 7.348 -0.432 3.984 1.00 0.00 H +ATOM 309 HG13 VAL C 5 7.585 -1.679 2.641 1.00 0.00 H +ATOM 310 CG2 VAL C 5 7.464 -1.864 5.985 1.00 0.00 C +ATOM 311 HG21 VAL C 5 7.852 -2.613 6.683 1.00 0.00 H +ATOM 312 HG22 VAL C 5 8.035 -0.953 6.233 1.00 0.00 H +ATOM 313 HG23 VAL C 5 6.396 -1.793 6.291 1.00 0.00 H +ATOM 314 C VAL C 5 5.770 -4.162 4.812 1.00 0.00 C +ATOM 315 O VAL C 5 4.943 -4.322 3.923 1.00 0.00 O +ATOM 316 OXT VAL C 5 5.554 -4.275 6.035 1.00 0.00 O TER 317 VAL C 5 ENDMDL END diff --git a/amber/test/cases/protein.08/test.json b/amber/test/cases/protein.08/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.08/test.json +++ b/amber/test/cases/protein.08/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.08/test.pdb b/amber/test/cases/protein.08/test.pdb index eda84c44..c253f3e5 100644 --- a/amber/test/cases/protein.08/test.pdb +++ b/amber/test/cases/protein.08/test.pdb @@ -1,457 +1,457 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H1 ACE A 1 -5.192 -4.472 0.105 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -4.308 -3.874 -0.017 1.00 0.00 C -HETATM 3 H2 ACE A 1 -4.727 -2.990 -0.598 1.00 0.00 H -HETATM 4 H3 ACE A 1 -3.493 -4.217 -0.596 1.00 0.00 H -HETATM 5 C ACE A 1 -3.679 -3.543 1.321 1.00 0.00 C -HETATM 6 O ACE A 1 -4.231 -2.784 2.048 1.00 0.00 O -ATOM 7 N CYS A 2 -2.486 -4.123 1.544 1.00 0.00 N -ATOM 8 H CYS A 2 -2.137 -4.842 0.920 1.00 0.00 H -ATOM 9 CA CYS A 2 -1.578 -3.600 2.576 1.00 0.00 C -ATOM 10 HA CYS A 2 -2.128 -3.721 3.537 1.00 0.00 H -ATOM 11 CB CYS A 2 -0.451 -4.663 2.654 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -0.964 -5.563 2.887 1.00 0.00 H -ATOM 13 HB3 CYS A 2 0.027 -4.772 1.481 1.00 0.00 H -ATOM 14 SG CYS A 2 0.802 -4.126 3.896 1.00 0.00 S -ATOM 15 HG CYS A 2 1.518 -3.160 3.239 1.00 0.00 H -ATOM 16 C CYS A 2 -1.133 -2.120 2.389 1.00 0.00 C -ATOM 17 O CYS A 2 -0.623 -1.747 1.317 1.00 0.00 O -ATOM 18 N CYS A 3 -1.355 -1.254 3.352 1.00 0.00 N -ATOM 19 H CYS A 3 -1.724 -1.784 4.136 1.00 0.00 H -ATOM 20 CA CYS A 3 -0.950 0.180 3.402 1.00 0.00 C -ATOM 21 HA CYS A 3 -1.304 0.733 2.433 1.00 0.00 H -ATOM 22 CB CYS A 3 -1.538 0.893 4.657 1.00 0.00 C -ATOM 23 HB2 CYS A 3 -2.384 0.417 5.044 1.00 0.00 H -ATOM 24 HB3 CYS A 3 -0.669 0.762 5.389 1.00 0.00 H -ATOM 25 SG CYS A 3 -1.736 2.651 4.129 1.00 0.00 S -ATOM 26 HG CYS A 3 -2.916 2.430 3.619 1.00 0.00 H -ATOM 27 C CYS A 3 0.532 0.541 3.371 1.00 0.00 C -ATOM 28 O CYS A 3 1.383 -0.302 3.808 1.00 0.00 O -ATOM 29 N CYS A 4 0.882 1.696 2.838 1.00 0.00 N -ATOM 30 H CYS A 4 0.088 2.257 2.645 1.00 0.00 H -ATOM 31 CA CYS A 4 2.301 2.243 2.635 1.00 0.00 C -ATOM 32 HA CYS A 4 2.904 2.142 3.518 1.00 0.00 H -ATOM 33 CB CYS A 4 2.879 1.407 1.475 1.00 0.00 C -ATOM 34 HB2 CYS A 4 3.011 0.471 1.889 1.00 0.00 H -ATOM 35 HB3 CYS A 4 2.285 1.358 0.498 1.00 0.00 H -ATOM 36 SG CYS A 4 4.559 1.998 0.995 1.00 0.00 S -ATOM 37 HG CYS A 4 5.147 1.682 2.129 1.00 0.00 H -ATOM 38 C CYS A 4 2.307 3.685 2.234 1.00 0.00 C -ATOM 39 O CYS A 4 3.197 4.451 2.620 1.00 0.00 O -HETATM 40 N NME A 5 1.209 4.144 1.597 1.00 0.00 N -HETATM 41 H NME A 5 0.552 3.306 1.282 1.00 0.00 H -HETATM 42 C NME A 5 0.952 5.551 1.233 1.00 0.00 C -HETATM 43 H1 NME A 5 0.103 5.463 0.541 1.00 0.00 H -HETATM 44 H2 NME A 5 0.590 6.079 2.140 1.00 0.00 H -HETATM 45 H3 NME A 5 1.833 5.799 0.662 1.00 0.00 H +HETATM 1 H1 ACE A 1 -6.171 -4.693 2.175 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -6.077 -4.116 1.277 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.720 -3.245 1.388 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.450 -4.685 0.464 1.00 0.00 H +HETATM 5 C ACE A 1 -4.650 -3.698 1.025 1.00 0.00 C +HETATM 6 O ACE A 1 -3.822 -3.549 1.952 1.00 0.00 O +ATOM 7 N CYS A 2 -4.397 -3.398 -0.261 1.00 0.00 N +ATOM 8 H CYS A 2 -5.163 -3.500 -0.885 1.00 0.00 H +ATOM 9 CA CYS A 2 -3.219 -2.741 -0.717 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.339 -3.123 -0.112 1.00 0.00 H +ATOM 11 CB CYS A 2 -2.972 -2.990 -2.248 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -3.203 -4.002 -2.455 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.624 -2.399 -2.835 1.00 0.00 H +ATOM 14 SG CYS A 2 -1.297 -2.681 -2.746 1.00 0.00 S +ATOM 15 HG CYS A 2 -1.137 -1.364 -2.405 1.00 0.00 H +ATOM 16 C CYS A 2 -3.234 -1.212 -0.410 1.00 0.00 C +ATOM 17 O CYS A 2 -3.470 -0.345 -1.280 1.00 0.00 O +ATOM 18 N CYS A 3 -3.020 -0.912 0.895 1.00 0.00 N +ATOM 19 H CYS A 3 -2.863 -1.655 1.570 1.00 0.00 H +ATOM 20 CA CYS A 3 -2.984 0.429 1.389 1.00 0.00 C +ATOM 21 HA CYS A 3 -3.849 0.981 0.936 1.00 0.00 H +ATOM 22 CB CYS A 3 -3.126 0.225 2.881 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.900 -0.457 3.134 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.199 -0.221 3.268 1.00 0.00 H +ATOM 25 SG CYS A 3 -3.448 1.793 3.612 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.193 2.128 3.710 1.00 0.00 H +ATOM 27 C CYS A 3 -1.776 1.199 0.954 1.00 0.00 C +ATOM 28 O CYS A 3 -0.852 1.365 1.777 1.00 0.00 O +ATOM 29 N CYS A 4 -1.719 1.634 -0.294 1.00 0.00 N +ATOM 30 H CYS A 4 -2.462 1.345 -0.895 1.00 0.00 H +ATOM 31 CA CYS A 4 -0.530 2.050 -1.028 1.00 0.00 C +ATOM 32 HA CYS A 4 0.213 1.275 -0.901 1.00 0.00 H +ATOM 33 CB CYS A 4 -0.792 2.122 -2.555 1.00 0.00 C +ATOM 34 HB2 CYS A 4 -1.502 2.913 -2.769 1.00 0.00 H +ATOM 35 HB3 CYS A 4 0.165 2.427 -2.989 1.00 0.00 H +ATOM 36 SG CYS A 4 -1.311 0.564 -3.357 1.00 0.00 S +ATOM 37 HG CYS A 4 -2.466 0.380 -2.785 1.00 0.00 H +ATOM 38 C CYS A 4 0.111 3.326 -0.429 1.00 0.00 C +ATOM 39 O CYS A 4 1.301 3.534 -0.719 1.00 0.00 O +HETATM 40 N NME A 5 -0.519 4.010 0.525 1.00 0.00 N +HETATM 41 H NME A 5 -1.426 3.717 0.765 1.00 0.00 H +HETATM 42 C NME A 5 -0.003 5.081 1.376 1.00 0.00 C +HETATM 43 H1 NME A 5 -0.762 5.797 1.679 1.00 0.00 H +HETATM 44 H2 NME A 5 0.566 4.633 2.212 1.00 0.00 H +HETATM 45 H3 NME A 5 0.706 5.600 0.799 1.00 0.00 H TER 46 NME A 5 -HETATM 47 H1 ACE B 1 -0.802 -5.513 -3.727 1.00 0.00 H -HETATM 48 CH3 ACE B 1 -1.427 -5.801 -2.919 1.00 0.00 C -HETATM 49 H2 ACE B 1 -1.193 -6.803 -2.649 1.00 0.00 H -HETATM 50 H3 ACE B 1 -2.379 -5.558 -3.333 1.00 0.00 H -HETATM 51 C ACE B 1 -0.855 -4.910 -1.871 1.00 0.00 C -HETATM 52 O ACE B 1 -1.065 -5.131 -0.721 1.00 0.00 O -ATOM 53 N CYS B 2 -0.368 -3.739 -2.347 1.00 0.00 N -ATOM 54 H CYS B 2 -0.557 -3.666 -3.288 1.00 0.00 H -ATOM 55 CA CYS B 2 0.098 -2.588 -1.602 1.00 0.00 C -ATOM 56 HA CYS B 2 -0.121 -2.673 -0.565 1.00 0.00 H -ATOM 57 CB CYS B 2 1.665 -2.618 -1.690 1.00 0.00 C -ATOM 58 HB2 CYS B 2 2.089 -3.451 -1.071 1.00 0.00 H -ATOM 59 HB3 CYS B 2 2.074 -2.711 -2.689 1.00 0.00 H -ATOM 60 SG CYS B 2 2.225 -1.016 -0.977 1.00 0.00 S -ATOM 61 HG CYS B 2 1.854 -1.393 0.255 1.00 0.00 H -ATOM 62 C CYS B 2 -0.582 -1.316 -2.077 1.00 0.00 C -ATOM 63 O CYS B 2 -0.540 -1.003 -3.273 1.00 0.00 O -ATOM 64 N CYS B 3 -1.170 -0.611 -1.152 1.00 0.00 N -ATOM 65 H CYS B 3 -1.113 -0.821 -0.113 1.00 0.00 H -ATOM 66 CA CYS B 3 -1.490 0.777 -1.420 1.00 0.00 C -ATOM 67 HA CYS B 3 -2.083 0.869 -2.369 1.00 0.00 H -ATOM 68 CB CYS B 3 -2.693 1.216 -0.477 1.00 0.00 C -ATOM 69 HB2 CYS B 3 -3.467 0.380 -0.412 1.00 0.00 H -ATOM 70 HB3 CYS B 3 -2.257 1.463 0.485 1.00 0.00 H -ATOM 71 SG CYS B 3 -3.451 2.761 -1.045 1.00 0.00 S -ATOM 72 HG CYS B 3 -2.364 3.456 -0.823 1.00 0.00 H -ATOM 73 C CYS B 3 -0.325 1.752 -1.265 1.00 0.00 C -ATOM 74 O CYS B 3 -0.031 2.321 -0.167 1.00 0.00 O -ATOM 75 N CYS B 4 0.471 1.916 -2.326 1.00 0.00 N -ATOM 76 H CYS B 4 0.280 1.501 -3.214 1.00 0.00 H -ATOM 77 CA CYS B 4 1.888 2.406 -2.300 1.00 0.00 C -ATOM 78 HA CYS B 4 2.295 1.814 -1.447 1.00 0.00 H -ATOM 79 CB CYS B 4 2.779 2.027 -3.390 1.00 0.00 C -ATOM 80 HB2 CYS B 4 2.539 1.009 -3.730 1.00 0.00 H -ATOM 81 HB3 CYS B 4 2.583 2.505 -4.371 1.00 0.00 H -ATOM 82 SG CYS B 4 4.520 2.112 -3.008 1.00 0.00 S -ATOM 83 HG CYS B 4 4.446 1.770 -1.732 1.00 0.00 H -ATOM 84 C CYS B 4 1.876 3.927 -2.018 1.00 0.00 C -ATOM 85 O CYS B 4 0.988 4.618 -2.488 1.00 0.00 O -HETATM 86 N NH2 B 5 2.968 4.428 -1.450 1.00 0.00 N -HETATM 87 HN1 NH2 B 5 3.521 3.678 -1.077 1.00 0.00 H -HETATM 88 HN2 NH2 B 5 2.975 5.423 -1.279 1.00 0.00 H +HETATM 47 H1 ACE B 1 -0.719 -5.243 -0.044 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.414 -4.820 0.913 1.00 0.00 C +HETATM 49 H2 ACE B 1 -0.162 -5.612 1.645 1.00 0.00 H +HETATM 50 H3 ACE B 1 -1.271 -4.210 1.277 1.00 0.00 H +HETATM 51 C ACE B 1 0.742 -3.913 0.721 1.00 0.00 C +HETATM 52 O ACE B 1 1.435 -3.527 1.681 1.00 0.00 O +ATOM 53 N CYS B 2 0.972 -3.531 -0.534 1.00 0.00 N +ATOM 54 H CYS B 2 0.320 -3.738 -1.243 1.00 0.00 H +ATOM 55 CA CYS B 2 2.199 -2.774 -0.862 1.00 0.00 C +ATOM 56 HA CYS B 2 3.085 -3.264 -0.418 1.00 0.00 H +ATOM 57 CB CYS B 2 2.238 -3.035 -2.330 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.282 -4.056 -2.560 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.453 -2.559 -2.834 1.00 0.00 H +ATOM 60 SG CYS B 2 3.791 -2.399 -2.995 1.00 0.00 S +ATOM 61 HG CYS B 2 3.377 -1.139 -2.862 1.00 0.00 H +ATOM 62 C CYS B 2 2.082 -1.323 -0.449 1.00 0.00 C +ATOM 63 O CYS B 2 1.875 -0.396 -1.280 1.00 0.00 O +ATOM 64 N CYS B 3 2.181 -1.022 0.853 1.00 0.00 N +ATOM 65 H CYS B 3 2.282 -1.840 1.448 1.00 0.00 H +ATOM 66 CA CYS B 3 2.319 0.302 1.390 1.00 0.00 C +ATOM 67 HA CYS B 3 1.518 0.920 0.977 1.00 0.00 H +ATOM 68 CB CYS B 3 2.151 0.357 2.840 1.00 0.00 C +ATOM 69 HB2 CYS B 3 1.290 -0.143 3.131 1.00 0.00 H +ATOM 70 HB3 CYS B 3 2.973 -0.202 3.357 1.00 0.00 H +ATOM 71 SG CYS B 3 2.152 2.083 3.413 1.00 0.00 S +ATOM 72 HG CYS B 3 0.854 2.299 3.146 1.00 0.00 H +ATOM 73 C CYS B 3 3.683 0.920 0.919 1.00 0.00 C +ATOM 74 O CYS B 3 4.702 0.276 1.079 1.00 0.00 O +ATOM 75 N CYS B 4 3.660 2.151 0.379 1.00 0.00 N +ATOM 76 H CYS B 4 2.748 2.613 0.254 1.00 0.00 H +ATOM 77 CA CYS B 4 4.843 2.833 -0.247 1.00 0.00 C +ATOM 78 HA CYS B 4 5.738 2.508 0.318 1.00 0.00 H +ATOM 79 CB CYS B 4 4.942 2.259 -1.671 1.00 0.00 C +ATOM 80 HB2 CYS B 4 5.167 1.180 -1.625 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.918 2.281 -2.041 1.00 0.00 H +ATOM 82 SG CYS B 4 6.033 3.155 -2.782 1.00 0.00 S +ATOM 83 HG CYS B 4 7.172 2.611 -2.450 1.00 0.00 H +ATOM 84 C CYS B 4 4.856 4.398 -0.225 1.00 0.00 C +ATOM 85 O CYS B 4 5.899 5.038 -0.027 1.00 0.00 O +HETATM 86 N NH2 B 5 3.712 5.026 -0.308 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 2.839 4.494 -0.414 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.787 6.042 -0.303 1.00 0.00 H TER 89 NH2 B 5 ENDMDL MODEL 2 -HETATM 1 H1 ACE A 1 -3.424 -4.494 -1.218 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -4.061 -4.254 -0.332 1.00 0.00 C -HETATM 3 H2 ACE A 1 -4.523 -5.201 -0.144 1.00 0.00 H -HETATM 4 H3 ACE A 1 -4.829 -3.558 -0.780 1.00 0.00 H -HETATM 5 C ACE A 1 -3.413 -3.720 0.949 1.00 0.00 C -HETATM 6 O ACE A 1 -4.023 -2.937 1.714 1.00 0.00 O -ATOM 7 N CYS A 2 -2.175 -4.116 1.232 1.00 0.00 N -ATOM 8 H CYS A 2 -1.798 -4.636 0.474 1.00 0.00 H -ATOM 9 CA CYS A 2 -1.539 -3.663 2.430 1.00 0.00 C -ATOM 10 HA CYS A 2 -2.184 -3.748 3.291 1.00 0.00 H -ATOM 11 CB CYS A 2 -0.275 -4.477 2.861 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -0.597 -5.490 2.963 1.00 0.00 H -ATOM 13 HB3 CYS A 2 0.496 -4.470 2.066 1.00 0.00 H -ATOM 14 SG CYS A 2 0.568 -3.671 4.313 1.00 0.00 S -ATOM 15 HG CYS A 2 0.865 -2.460 3.789 1.00 0.00 H -ATOM 16 C CYS A 2 -1.242 -2.124 2.260 1.00 0.00 C -ATOM 17 O CYS A 2 -0.712 -1.637 1.257 1.00 0.00 O -ATOM 18 N CYS A 3 -1.497 -1.420 3.304 1.00 0.00 N -ATOM 19 H CYS A 3 -1.795 -1.922 4.108 1.00 0.00 H -ATOM 20 CA CYS A 3 -1.260 0.101 3.387 1.00 0.00 C -ATOM 21 HA CYS A 3 -1.512 0.656 2.428 1.00 0.00 H -ATOM 22 CB CYS A 3 -2.251 0.609 4.495 1.00 0.00 C -ATOM 23 HB2 CYS A 3 -3.212 0.517 4.093 1.00 0.00 H -ATOM 24 HB3 CYS A 3 -2.136 0.043 5.431 1.00 0.00 H -ATOM 25 SG CYS A 3 -1.976 2.351 4.810 1.00 0.00 S -ATOM 26 HG CYS A 3 -3.310 2.639 5.039 1.00 0.00 H -ATOM 27 C CYS A 3 0.216 0.465 3.583 1.00 0.00 C -ATOM 28 O CYS A 3 1.036 -0.241 4.276 1.00 0.00 O -ATOM 29 N CYS A 4 0.626 1.382 2.722 1.00 0.00 N -ATOM 30 H CYS A 4 -0.011 1.941 2.116 1.00 0.00 H -ATOM 31 CA CYS A 4 2.035 1.943 2.732 1.00 0.00 C -ATOM 32 HA CYS A 4 2.427 1.850 3.703 1.00 0.00 H -ATOM 33 CB CYS A 4 2.831 0.972 1.814 1.00 0.00 C -ATOM 34 HB2 CYS A 4 3.072 0.087 2.394 1.00 0.00 H -ATOM 35 HB3 CYS A 4 2.159 0.652 0.993 1.00 0.00 H -ATOM 36 SG CYS A 4 4.367 1.690 1.088 1.00 0.00 S -ATOM 37 HG CYS A 4 5.017 1.716 2.217 1.00 0.00 H -ATOM 38 C CYS A 4 2.088 3.435 2.413 1.00 0.00 C -ATOM 39 O CYS A 4 2.814 4.128 3.088 1.00 0.00 O -HETATM 40 N NME A 5 1.260 4.032 1.531 1.00 0.00 N -HETATM 41 H NME A 5 0.619 3.389 1.029 1.00 0.00 H -HETATM 42 C NME A 5 1.269 5.451 1.217 1.00 0.00 C -HETATM 43 H1 NME A 5 0.258 5.938 1.230 1.00 0.00 H -HETATM 44 H2 NME A 5 1.979 5.973 1.920 1.00 0.00 H -HETATM 45 H3 NME A 5 1.757 5.659 0.269 1.00 0.00 H +HETATM 1 H1 ACE A 1 -5.956 -4.706 2.396 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -6.045 -4.560 1.312 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.968 -3.952 1.171 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.169 -5.545 0.832 1.00 0.00 H +HETATM 5 C ACE A 1 -4.784 -3.865 0.842 1.00 0.00 C +HETATM 6 O ACE A 1 -3.877 -3.703 1.682 1.00 0.00 O +ATOM 7 N CYS A 2 -4.626 -3.549 -0.420 1.00 0.00 N +ATOM 8 H CYS A 2 -5.314 -3.776 -1.060 1.00 0.00 H +ATOM 9 CA CYS A 2 -3.448 -2.814 -0.943 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.558 -3.222 -0.378 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.241 -3.060 -2.395 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -3.660 -4.048 -2.675 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.798 -2.342 -2.981 1.00 0.00 H +ATOM 14 SG CYS A 2 -1.481 -3.012 -2.793 1.00 0.00 S +ATOM 15 HG CYS A 2 -1.600 -1.640 -2.899 1.00 0.00 H +ATOM 16 C CYS A 2 -3.373 -1.334 -0.495 1.00 0.00 C +ATOM 17 O CYS A 2 -3.562 -0.441 -1.266 1.00 0.00 O +ATOM 18 N CYS A 3 -3.113 -0.984 0.805 1.00 0.00 N +ATOM 19 H CYS A 3 -2.953 -1.767 1.432 1.00 0.00 H +ATOM 20 CA CYS A 3 -3.074 0.320 1.442 1.00 0.00 C +ATOM 21 HA CYS A 3 -3.918 0.820 1.023 1.00 0.00 H +ATOM 22 CB CYS A 3 -3.215 0.108 2.933 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.871 -0.681 3.233 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.254 -0.251 3.301 1.00 0.00 H +ATOM 25 SG CYS A 3 -3.440 1.683 3.853 1.00 0.00 S +ATOM 26 HG CYS A 3 -2.155 1.860 4.250 1.00 0.00 H +ATOM 27 C CYS A 3 -1.825 1.127 1.036 1.00 0.00 C +ATOM 28 O CYS A 3 -0.906 1.283 1.852 1.00 0.00 O +ATOM 29 N CYS A 4 -1.789 1.596 -0.223 1.00 0.00 N +ATOM 30 H CYS A 4 -2.584 1.368 -0.783 1.00 0.00 H +ATOM 31 CA CYS A 4 -0.590 2.016 -0.934 1.00 0.00 C +ATOM 32 HA CYS A 4 0.056 1.162 -0.926 1.00 0.00 H +ATOM 33 CB CYS A 4 -0.955 2.214 -2.383 1.00 0.00 C +ATOM 34 HB2 CYS A 4 -1.757 2.971 -2.464 1.00 0.00 H +ATOM 35 HB3 CYS A 4 -0.071 2.640 -2.942 1.00 0.00 H +ATOM 36 SG CYS A 4 -1.358 0.635 -3.215 1.00 0.00 S +ATOM 37 HG CYS A 4 -2.521 0.495 -2.497 1.00 0.00 H +ATOM 38 C CYS A 4 0.167 3.181 -0.367 1.00 0.00 C +ATOM 39 O CYS A 4 1.314 3.408 -0.755 1.00 0.00 O +HETATM 40 N NME A 5 -0.378 3.907 0.583 1.00 0.00 N +HETATM 41 H NME A 5 -1.249 3.643 0.975 1.00 0.00 H +HETATM 42 C NME A 5 0.279 5.099 1.142 1.00 0.00 C +HETATM 43 H1 NME A 5 -0.527 5.866 1.353 1.00 0.00 H +HETATM 44 H2 NME A 5 0.796 4.707 2.059 1.00 0.00 H +HETATM 45 H3 NME A 5 0.913 5.673 0.444 1.00 0.00 H TER 46 NME A 5 -HETATM 47 H1 ACE B 1 -2.508 -6.103 -3.139 1.00 0.00 H -HETATM 48 CH3 ACE B 1 -1.518 -5.823 -3.399 1.00 0.00 C -HETATM 49 H2 ACE B 1 -1.647 -5.165 -4.262 1.00 0.00 H -HETATM 50 H3 ACE B 1 -0.852 -6.614 -3.525 1.00 0.00 H -HETATM 51 C ACE B 1 -0.981 -4.951 -2.289 1.00 0.00 C -HETATM 52 O ACE B 1 -1.006 -5.244 -1.137 1.00 0.00 O -ATOM 53 N CYS B 2 -0.493 -3.798 -2.725 1.00 0.00 N -ATOM 54 H CYS B 2 -0.450 -3.541 -3.672 1.00 0.00 H -ATOM 55 CA CYS B 2 -0.168 -2.672 -1.767 1.00 0.00 C -ATOM 56 HA CYS B 2 -0.707 -2.831 -0.855 1.00 0.00 H -ATOM 57 CB CYS B 2 1.376 -2.689 -1.571 1.00 0.00 C -ATOM 58 HB2 CYS B 2 1.643 -3.696 -1.195 1.00 0.00 H -ATOM 59 HB3 CYS B 2 1.829 -2.486 -2.522 1.00 0.00 H -ATOM 60 SG CYS B 2 1.913 -1.410 -0.399 1.00 0.00 S -ATOM 61 HG CYS B 2 0.867 -1.773 0.425 1.00 0.00 H -ATOM 62 C CYS B 2 -0.705 -1.321 -2.266 1.00 0.00 C -ATOM 63 O CYS B 2 -0.402 -0.957 -3.419 1.00 0.00 O -ATOM 64 N CYS B 3 -1.421 -0.607 -1.404 1.00 0.00 N -ATOM 65 H CYS B 3 -1.562 -1.021 -0.532 1.00 0.00 H -ATOM 66 CA CYS B 3 -1.661 0.831 -1.396 1.00 0.00 C -ATOM 67 HA CYS B 3 -2.155 1.078 -2.428 1.00 0.00 H -ATOM 68 CB CYS B 3 -2.796 1.089 -0.373 1.00 0.00 C -ATOM 69 HB2 CYS B 3 -3.708 0.553 -0.775 1.00 0.00 H -ATOM 70 HB3 CYS B 3 -2.529 0.530 0.536 1.00 0.00 H -ATOM 71 SG CYS B 3 -3.140 2.782 -0.069 1.00 0.00 S -ATOM 72 HG CYS B 3 -1.986 3.128 0.570 1.00 0.00 H -ATOM 73 C CYS B 3 -0.492 1.711 -1.067 1.00 0.00 C -ATOM 74 O CYS B 3 -0.245 2.102 0.089 1.00 0.00 O -ATOM 75 N CYS B 4 0.420 1.837 -2.078 1.00 0.00 N -ATOM 76 H CYS B 4 0.283 1.453 -2.930 1.00 0.00 H -ATOM 77 CA CYS B 4 1.805 2.242 -1.967 1.00 0.00 C -ATOM 78 HA CYS B 4 2.116 1.885 -0.983 1.00 0.00 H -ATOM 79 CB CYS B 4 2.506 1.438 -3.024 1.00 0.00 C -ATOM 80 HB2 CYS B 4 2.130 0.491 -3.232 1.00 0.00 H -ATOM 81 HB3 CYS B 4 2.361 1.938 -4.045 1.00 0.00 H -ATOM 82 SG CYS B 4 4.245 1.186 -2.682 1.00 0.00 S -ATOM 83 HG CYS B 4 4.122 0.130 -1.789 1.00 0.00 H -ATOM 84 C CYS B 4 2.106 3.763 -2.045 1.00 0.00 C -ATOM 85 O CYS B 4 1.455 4.543 -2.710 1.00 0.00 O -HETATM 86 N NH2 B 5 3.157 4.182 -1.353 1.00 0.00 N -HETATM 87 HN1 NH2 B 5 3.642 3.418 -0.795 1.00 0.00 H -HETATM 88 HN2 NH2 B 5 3.371 5.124 -1.438 1.00 0.00 H +HETATM 47 H1 ACE B 1 -0.710 -4.892 0.212 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.259 -4.799 1.197 1.00 0.00 C +HETATM 49 H2 ACE B 1 0.140 -5.759 1.555 1.00 0.00 H +HETATM 50 H3 ACE B 1 -0.853 -4.296 1.940 1.00 0.00 H +HETATM 51 C ACE B 1 0.842 -3.886 0.940 1.00 0.00 C +HETATM 52 O ACE B 1 1.636 -3.533 1.814 1.00 0.00 O +ATOM 53 N CYS B 2 1.099 -3.581 -0.337 1.00 0.00 N +ATOM 54 H CYS B 2 0.413 -3.853 -0.989 1.00 0.00 H +ATOM 55 CA CYS B 2 2.285 -2.853 -0.830 1.00 0.00 C +ATOM 56 HA CYS B 2 3.195 -3.250 -0.342 1.00 0.00 H +ATOM 57 CB CYS B 2 2.469 -3.084 -2.361 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.225 -4.154 -2.591 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.726 -2.458 -2.830 1.00 0.00 H +ATOM 60 SG CYS B 2 4.085 -2.456 -2.935 1.00 0.00 S +ATOM 61 HG CYS B 2 3.882 -1.087 -2.897 1.00 0.00 H +ATOM 62 C CYS B 2 2.222 -1.352 -0.468 1.00 0.00 C +ATOM 63 O CYS B 2 1.975 -0.508 -1.389 1.00 0.00 O +ATOM 64 N CYS B 3 2.332 -0.947 0.762 1.00 0.00 N +ATOM 65 H CYS B 3 2.563 -1.659 1.442 1.00 0.00 H +ATOM 66 CA CYS B 3 2.374 0.416 1.294 1.00 0.00 C +ATOM 67 HA CYS B 3 1.515 1.033 0.877 1.00 0.00 H +ATOM 68 CB CYS B 3 2.259 0.378 2.782 1.00 0.00 C +ATOM 69 HB2 CYS B 3 1.433 -0.214 3.095 1.00 0.00 H +ATOM 70 HB3 CYS B 3 3.262 -0.074 3.078 1.00 0.00 H +ATOM 71 SG CYS B 3 2.192 2.064 3.340 1.00 0.00 S +ATOM 72 HG CYS B 3 0.895 1.987 3.544 1.00 0.00 H +ATOM 73 C CYS B 3 3.680 0.979 0.802 1.00 0.00 C +ATOM 74 O CYS B 3 4.742 0.420 1.001 1.00 0.00 O +ATOM 75 N CYS B 4 3.630 2.120 0.146 1.00 0.00 N +ATOM 76 H CYS B 4 2.689 2.522 0.020 1.00 0.00 H +ATOM 77 CA CYS B 4 4.743 2.844 -0.476 1.00 0.00 C +ATOM 78 HA CYS B 4 5.673 2.483 -0.062 1.00 0.00 H +ATOM 79 CB CYS B 4 4.680 2.502 -1.919 1.00 0.00 C +ATOM 80 HB2 CYS B 4 4.817 1.399 -1.978 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.694 2.822 -2.343 1.00 0.00 H +ATOM 82 SG CYS B 4 5.948 3.341 -2.883 1.00 0.00 S +ATOM 83 HG CYS B 4 6.768 3.321 -1.792 1.00 0.00 H +ATOM 84 C CYS B 4 4.676 4.409 -0.324 1.00 0.00 C +ATOM 85 O CYS B 4 5.604 5.043 0.094 1.00 0.00 O +HETATM 86 N NH2 B 5 3.612 5.112 -0.768 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 2.807 4.600 -1.059 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.613 6.145 -0.682 1.00 0.00 H TER 89 NH2 B 5 ENDMDL MODEL 3 -HETATM 1 H1 ACE A 1 -4.858 -4.099 -0.488 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -3.846 -3.797 -0.584 1.00 0.00 C -HETATM 3 H2 ACE A 1 -3.701 -3.057 -1.315 1.00 0.00 H -HETATM 4 H3 ACE A 1 -3.253 -4.672 -0.906 1.00 0.00 H -HETATM 5 C ACE A 1 -3.186 -3.320 0.710 1.00 0.00 C -HETATM 6 O ACE A 1 -3.603 -2.212 1.104 1.00 0.00 O -ATOM 7 N CYS A 2 -2.213 -4.058 1.195 1.00 0.00 N -ATOM 8 H CYS A 2 -2.001 -4.885 0.770 1.00 0.00 H -ATOM 9 CA CYS A 2 -1.515 -3.612 2.396 1.00 0.00 C -ATOM 10 HA CYS A 2 -2.203 -3.673 3.264 1.00 0.00 H -ATOM 11 CB CYS A 2 -0.256 -4.469 2.731 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -0.568 -5.473 2.788 1.00 0.00 H -ATOM 13 HB3 CYS A 2 0.552 -4.258 2.115 1.00 0.00 H -ATOM 14 SG CYS A 2 0.195 -3.988 4.386 1.00 0.00 S -ATOM 15 HG CYS A 2 0.900 -2.890 4.067 1.00 0.00 H -ATOM 16 C CYS A 2 -1.081 -2.117 2.290 1.00 0.00 C -ATOM 17 O CYS A 2 -0.617 -1.640 1.272 1.00 0.00 O -ATOM 18 N CYS A 3 -1.524 -1.287 3.229 1.00 0.00 N -ATOM 19 H CYS A 3 -1.913 -1.608 4.072 1.00 0.00 H -ATOM 20 CA CYS A 3 -1.174 0.138 3.116 1.00 0.00 C -ATOM 21 HA CYS A 3 -1.512 0.449 2.159 1.00 0.00 H -ATOM 22 CB CYS A 3 -2.034 0.953 4.112 1.00 0.00 C -ATOM 23 HB2 CYS A 3 -3.041 0.746 3.846 1.00 0.00 H -ATOM 24 HB3 CYS A 3 -1.888 0.489 5.024 1.00 0.00 H -ATOM 25 SG CYS A 3 -1.666 2.767 4.277 1.00 0.00 S -ATOM 26 HG CYS A 3 -2.877 2.998 4.886 1.00 0.00 H -ATOM 27 C CYS A 3 0.296 0.467 3.335 1.00 0.00 C -ATOM 28 O CYS A 3 0.951 -0.045 4.324 1.00 0.00 O -ATOM 29 N CYS A 4 0.905 1.319 2.571 1.00 0.00 N -ATOM 30 H CYS A 4 0.353 1.624 1.816 1.00 0.00 H -ATOM 31 CA CYS A 4 2.168 2.036 2.833 1.00 0.00 C -ATOM 32 HA CYS A 4 2.540 1.725 3.831 1.00 0.00 H -ATOM 33 CB CYS A 4 3.176 1.482 1.767 1.00 0.00 C -ATOM 34 HB2 CYS A 4 3.655 0.566 2.211 1.00 0.00 H -ATOM 35 HB3 CYS A 4 2.622 1.109 0.910 1.00 0.00 H -ATOM 36 SG CYS A 4 4.560 2.692 1.334 1.00 0.00 S -ATOM 37 HG CYS A 4 5.032 2.700 2.607 1.00 0.00 H -ATOM 38 C CYS A 4 1.984 3.587 2.828 1.00 0.00 C -ATOM 39 O CYS A 4 2.628 4.295 3.609 1.00 0.00 O -HETATM 40 N NME A 5 0.932 4.109 2.183 1.00 0.00 N -HETATM 41 H NME A 5 0.191 3.604 1.738 1.00 0.00 H -HETATM 42 C NME A 5 0.712 5.543 2.138 1.00 0.00 C -HETATM 43 H1 NME A 5 -0.201 5.719 1.457 1.00 0.00 H -HETATM 44 H2 NME A 5 0.337 5.850 3.111 1.00 0.00 H -HETATM 45 H3 NME A 5 1.564 5.985 1.754 1.00 0.00 H +HETATM 1 H1 ACE A 1 -5.881 -4.984 2.132 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.951 -4.679 1.117 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.821 -4.005 0.939 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.007 -5.575 0.441 1.00 0.00 H +HETATM 5 C ACE A 1 -4.730 -3.852 0.801 1.00 0.00 C +HETATM 6 O ACE A 1 -3.839 -3.708 1.639 1.00 0.00 O +ATOM 7 N CYS A 2 -4.489 -3.573 -0.438 1.00 0.00 N +ATOM 8 H CYS A 2 -5.134 -3.717 -1.111 1.00 0.00 H +ATOM 9 CA CYS A 2 -3.321 -2.870 -0.919 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.420 -3.257 -0.421 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.316 -3.129 -2.465 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -3.901 -4.063 -2.691 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.885 -2.284 -2.977 1.00 0.00 H +ATOM 14 SG CYS A 2 -1.570 -3.256 -2.975 1.00 0.00 S +ATOM 15 HG CYS A 2 -1.266 -2.199 -3.590 1.00 0.00 H +ATOM 16 C CYS A 2 -3.260 -1.398 -0.490 1.00 0.00 C +ATOM 17 O CYS A 2 -3.619 -0.452 -1.193 1.00 0.00 O +ATOM 18 N CYS A 3 -2.839 -1.144 0.792 1.00 0.00 N +ATOM 19 H CYS A 3 -2.823 -1.909 1.457 1.00 0.00 H +ATOM 20 CA CYS A 3 -2.924 0.178 1.398 1.00 0.00 C +ATOM 21 HA CYS A 3 -3.747 0.713 1.014 1.00 0.00 H +ATOM 22 CB CYS A 3 -3.239 0.086 2.959 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -4.282 -0.317 3.084 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.423 -0.446 3.473 1.00 0.00 H +ATOM 25 SG CYS A 3 -3.134 1.767 3.652 1.00 0.00 S +ATOM 26 HG CYS A 3 -1.760 1.825 3.835 1.00 0.00 H +ATOM 27 C CYS A 3 -1.760 0.968 1.021 1.00 0.00 C +ATOM 28 O CYS A 3 -0.763 0.884 1.739 1.00 0.00 O +ATOM 29 N CYS A 4 -1.797 1.574 -0.177 1.00 0.00 N +ATOM 30 H CYS A 4 -2.652 1.464 -0.675 1.00 0.00 H +ATOM 31 CA CYS A 4 -0.606 2.082 -0.975 1.00 0.00 C +ATOM 32 HA CYS A 4 0.194 1.329 -1.021 1.00 0.00 H +ATOM 33 CB CYS A 4 -1.105 2.327 -2.410 1.00 0.00 C +ATOM 34 HB2 CYS A 4 -1.819 3.039 -2.296 1.00 0.00 H +ATOM 35 HB3 CYS A 4 -0.358 2.809 -3.001 1.00 0.00 H +ATOM 36 SG CYS A 4 -1.649 0.878 -3.320 1.00 0.00 S +ATOM 37 HG CYS A 4 -2.892 0.604 -2.740 1.00 0.00 H +ATOM 38 C CYS A 4 0.071 3.338 -0.413 1.00 0.00 C +ATOM 39 O CYS A 4 1.053 3.756 -0.981 1.00 0.00 O +HETATM 40 N NME A 5 -0.418 3.945 0.691 1.00 0.00 N +HETATM 41 H NME A 5 -1.169 3.479 1.129 1.00 0.00 H +HETATM 42 C NME A 5 0.300 5.075 1.308 1.00 0.00 C +HETATM 43 H1 NME A 5 -0.077 5.308 2.335 1.00 0.00 H +HETATM 44 H2 NME A 5 1.383 4.878 1.442 1.00 0.00 H +HETATM 45 H3 NME A 5 0.212 5.962 0.663 1.00 0.00 H TER 46 NME A 5 -HETATM 47 H1 ACE B 1 -1.654 -6.445 -4.773 1.00 0.00 H -HETATM 48 CH3 ACE B 1 -1.116 -5.529 -4.793 1.00 0.00 C -HETATM 49 H2 ACE B 1 -1.568 -4.893 -5.442 1.00 0.00 H -HETATM 50 H3 ACE B 1 -0.165 -5.685 -5.212 1.00 0.00 H -HETATM 51 C ACE B 1 -0.849 -4.833 -3.440 1.00 0.00 C -HETATM 52 O ACE B 1 -0.801 -5.436 -2.395 1.00 0.00 O -ATOM 53 N CYS B 2 -0.563 -3.550 -3.571 1.00 0.00 N -ATOM 54 H CYS B 2 -0.705 -3.077 -4.427 1.00 0.00 H -ATOM 55 CA CYS B 2 -0.283 -2.798 -2.310 1.00 0.00 C -ATOM 56 HA CYS B 2 -0.836 -3.187 -1.432 1.00 0.00 H -ATOM 57 CB CYS B 2 1.293 -2.874 -2.089 1.00 0.00 C -ATOM 58 HB2 CYS B 2 1.617 -3.918 -2.071 1.00 0.00 H -ATOM 59 HB3 CYS B 2 1.718 -2.352 -2.916 1.00 0.00 H -ATOM 60 SG CYS B 2 1.733 -1.958 -0.608 1.00 0.00 S -ATOM 61 HG CYS B 2 0.667 -2.345 0.162 1.00 0.00 H -ATOM 62 C CYS B 2 -0.845 -1.382 -2.547 1.00 0.00 C -ATOM 63 O CYS B 2 -0.540 -0.748 -3.558 1.00 0.00 O -ATOM 64 N CYS B 3 -1.606 -0.781 -1.635 1.00 0.00 N -ATOM 65 H CYS B 3 -1.783 -1.273 -0.797 1.00 0.00 H -ATOM 66 CA CYS B 3 -1.747 0.683 -1.544 1.00 0.00 C -ATOM 67 HA CYS B 3 -1.931 1.201 -2.488 1.00 0.00 H -ATOM 68 CB CYS B 3 -2.923 1.012 -0.608 1.00 0.00 C -ATOM 69 HB2 CYS B 3 -3.865 0.442 -0.797 1.00 0.00 H -ATOM 70 HB3 CYS B 3 -2.803 0.869 0.460 1.00 0.00 H -ATOM 71 SG CYS B 3 -3.245 2.709 -0.998 1.00 0.00 S -ATOM 72 HG CYS B 3 -1.948 3.204 -1.007 1.00 0.00 H -ATOM 73 C CYS B 3 -0.390 1.384 -1.075 1.00 0.00 C -ATOM 74 O CYS B 3 -0.219 1.872 0.017 1.00 0.00 O -ATOM 75 N CYS B 4 0.541 1.376 -1.978 1.00 0.00 N -ATOM 76 H CYS B 4 0.395 0.898 -2.807 1.00 0.00 H -ATOM 77 CA CYS B 4 1.857 1.934 -1.831 1.00 0.00 C -ATOM 78 HA CYS B 4 2.322 1.530 -0.961 1.00 0.00 H -ATOM 79 CB CYS B 4 2.589 1.432 -3.083 1.00 0.00 C -ATOM 80 HB2 CYS B 4 2.323 0.396 -3.265 1.00 0.00 H -ATOM 81 HB3 CYS B 4 2.110 1.922 -3.981 1.00 0.00 H -ATOM 82 SG CYS B 4 4.333 1.820 -3.026 1.00 0.00 S -ATOM 83 HG CYS B 4 4.655 1.318 -1.783 1.00 0.00 H -ATOM 84 C CYS B 4 1.760 3.439 -1.697 1.00 0.00 C -ATOM 85 O CYS B 4 0.675 4.070 -1.953 1.00 0.00 O -HETATM 86 N NH2 B 5 2.792 4.170 -1.360 1.00 0.00 N -HETATM 87 HN1 NH2 B 5 3.709 3.805 -1.266 1.00 0.00 H -HETATM 88 HN2 NH2 B 5 2.666 5.140 -1.400 1.00 0.00 H +HETATM 47 H1 ACE B 1 -0.895 -4.722 0.555 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.462 -4.437 1.510 1.00 0.00 C +HETATM 49 H2 ACE B 1 -0.299 -5.367 2.102 1.00 0.00 H +HETATM 50 H3 ACE B 1 -1.045 -3.716 2.078 1.00 0.00 H +HETATM 51 C ACE B 1 0.763 -3.784 1.134 1.00 0.00 C +HETATM 52 O ACE B 1 1.575 -3.586 2.057 1.00 0.00 O +ATOM 53 N CYS B 2 1.033 -3.507 -0.212 1.00 0.00 N +ATOM 54 H CYS B 2 0.313 -3.659 -0.870 1.00 0.00 H +ATOM 55 CA CYS B 2 2.313 -2.896 -0.675 1.00 0.00 C +ATOM 56 HA CYS B 2 3.131 -3.396 -0.129 1.00 0.00 H +ATOM 57 CB CYS B 2 2.522 -3.076 -2.170 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.315 -4.226 -2.483 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.693 -2.563 -2.651 1.00 0.00 H +ATOM 60 SG CYS B 2 4.098 -2.458 -2.845 1.00 0.00 S +ATOM 61 HG CYS B 2 3.890 -1.171 -2.839 1.00 0.00 H +ATOM 62 C CYS B 2 2.248 -1.423 -0.352 1.00 0.00 C +ATOM 63 O CYS B 2 1.933 -0.597 -1.242 1.00 0.00 O +ATOM 64 N CYS B 3 2.537 -1.006 0.843 1.00 0.00 N +ATOM 65 H CYS B 3 2.964 -1.680 1.457 1.00 0.00 H +ATOM 66 CA CYS B 3 2.552 0.399 1.163 1.00 0.00 C +ATOM 67 HA CYS B 3 1.719 0.897 0.641 1.00 0.00 H +ATOM 68 CB CYS B 3 2.520 0.500 2.746 1.00 0.00 C +ATOM 69 HB2 CYS B 3 1.888 -0.222 3.189 1.00 0.00 H +ATOM 70 HB3 CYS B 3 3.520 0.265 3.155 1.00 0.00 H +ATOM 71 SG CYS B 3 2.113 2.130 3.512 1.00 0.00 S +ATOM 72 HG CYS B 3 0.781 2.036 3.376 1.00 0.00 H +ATOM 73 C CYS B 3 3.830 1.062 0.548 1.00 0.00 C +ATOM 74 O CYS B 3 4.958 0.551 0.678 1.00 0.00 O +ATOM 75 N CYS B 4 3.625 2.199 -0.109 1.00 0.00 N +ATOM 76 H CYS B 4 2.707 2.617 -0.138 1.00 0.00 H +ATOM 77 CA CYS B 4 4.631 2.964 -0.814 1.00 0.00 C +ATOM 78 HA CYS B 4 5.607 2.691 -0.460 1.00 0.00 H +ATOM 79 CB CYS B 4 4.606 2.565 -2.277 1.00 0.00 C +ATOM 80 HB2 CYS B 4 4.768 1.500 -2.356 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.619 2.864 -2.641 1.00 0.00 H +ATOM 82 SG CYS B 4 5.826 3.505 -3.234 1.00 0.00 S +ATOM 83 HG CYS B 4 5.569 2.868 -4.377 1.00 0.00 H +ATOM 84 C CYS B 4 4.534 4.439 -0.567 1.00 0.00 C +ATOM 85 O CYS B 4 5.415 5.036 0.039 1.00 0.00 O +HETATM 86 N NH2 B 5 3.453 5.115 -0.886 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 2.629 4.700 -1.279 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.444 6.122 -0.667 1.00 0.00 H TER 89 NH2 B 5 ENDMDL MODEL 4 -HETATM 1 H1 ACE A 1 -3.541 -2.881 -1.365 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -3.905 -3.595 -0.708 1.00 0.00 C -HETATM 3 H2 ACE A 1 -3.670 -4.602 -0.984 1.00 0.00 H -HETATM 4 H3 ACE A 1 -5.005 -3.391 -0.637 1.00 0.00 H -HETATM 5 C ACE A 1 -3.224 -3.346 0.647 1.00 0.00 C -HETATM 6 O ACE A 1 -3.745 -2.510 1.399 1.00 0.00 O -ATOM 7 N CYS A 2 -2.097 -3.957 1.000 1.00 0.00 N -ATOM 8 H CYS A 2 -1.588 -4.508 0.289 1.00 0.00 H -ATOM 9 CA CYS A 2 -1.207 -3.446 2.151 1.00 0.00 C -ATOM 10 HA CYS A 2 -1.853 -3.534 3.073 1.00 0.00 H -ATOM 11 CB CYS A 2 0.061 -4.236 2.437 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -0.065 -5.277 2.122 1.00 0.00 H -ATOM 13 HB3 CYS A 2 0.885 -3.757 1.887 1.00 0.00 H -ATOM 14 SG CYS A 2 0.277 -4.234 4.293 1.00 0.00 S -ATOM 15 HG CYS A 2 0.985 -3.075 4.389 1.00 0.00 H -ATOM 16 C CYS A 2 -0.944 -1.939 2.014 1.00 0.00 C -ATOM 17 O CYS A 2 -0.303 -1.526 1.041 1.00 0.00 O -ATOM 18 N CYS A 3 -1.382 -1.177 2.995 1.00 0.00 N -ATOM 19 H CYS A 3 -1.959 -1.634 3.689 1.00 0.00 H -ATOM 20 CA CYS A 3 -1.219 0.208 3.075 1.00 0.00 C -ATOM 21 HA CYS A 3 -1.530 0.617 2.153 1.00 0.00 H -ATOM 22 CB CYS A 3 -2.108 0.692 4.186 1.00 0.00 C -ATOM 23 HB2 CYS A 3 -3.118 0.292 4.003 1.00 0.00 H -ATOM 24 HB3 CYS A 3 -1.755 0.238 5.108 1.00 0.00 H -ATOM 25 SG CYS A 3 -2.102 2.514 4.151 1.00 0.00 S -ATOM 26 HG CYS A 3 -2.877 2.715 3.123 1.00 0.00 H -ATOM 27 C CYS A 3 0.328 0.548 3.196 1.00 0.00 C -ATOM 28 O CYS A 3 1.024 -0.178 3.929 1.00 0.00 O -ATOM 29 N CYS A 4 0.739 1.554 2.481 1.00 0.00 N -ATOM 30 H CYS A 4 0.188 1.796 1.678 1.00 0.00 H -ATOM 31 CA CYS A 4 2.169 1.830 2.392 1.00 0.00 C -ATOM 32 HA CYS A 4 2.611 1.718 3.353 1.00 0.00 H -ATOM 33 CB CYS A 4 2.811 0.833 1.323 1.00 0.00 C -ATOM 34 HB2 CYS A 4 2.989 -0.112 1.831 1.00 0.00 H -ATOM 35 HB3 CYS A 4 2.138 0.680 0.465 1.00 0.00 H -ATOM 36 SG CYS A 4 4.451 1.261 0.799 1.00 0.00 S -ATOM 37 HG CYS A 4 4.945 1.598 1.981 1.00 0.00 H -ATOM 38 C CYS A 4 2.452 3.310 2.065 1.00 0.00 C -ATOM 39 O CYS A 4 3.591 3.700 2.275 1.00 0.00 O -HETATM 40 N NME A 5 1.509 3.991 1.448 1.00 0.00 N -HETATM 41 H NME A 5 0.797 3.433 1.060 1.00 0.00 H -HETATM 42 C NME A 5 1.487 5.480 1.262 1.00 0.00 C -HETATM 43 H1 NME A 5 0.828 5.727 0.466 1.00 0.00 H -HETATM 44 H2 NME A 5 1.043 5.971 2.169 1.00 0.00 H -HETATM 45 H3 NME A 5 2.440 5.852 1.087 1.00 0.00 H +HETATM 1 H1 ACE A 1 -5.685 -5.528 1.700 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -5.957 -4.598 1.280 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.543 -3.907 1.891 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.623 -4.777 0.408 1.00 0.00 H +HETATM 5 C ACE A 1 -4.717 -3.904 0.846 1.00 0.00 C +HETATM 6 O ACE A 1 -3.821 -3.674 1.708 1.00 0.00 O +ATOM 7 N CYS A 2 -4.536 -3.617 -0.493 1.00 0.00 N +ATOM 8 H CYS A 2 -5.353 -3.588 -1.062 1.00 0.00 H +ATOM 9 CA CYS A 2 -3.347 -2.903 -0.906 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.507 -3.337 -0.368 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.077 -3.161 -2.399 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -3.245 -4.221 -2.522 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.773 -2.582 -3.025 1.00 0.00 H +ATOM 14 SG CYS A 2 -1.294 -2.702 -2.817 1.00 0.00 S +ATOM 15 HG CYS A 2 -1.285 -1.415 -2.693 1.00 0.00 H +ATOM 16 C CYS A 2 -3.337 -1.409 -0.498 1.00 0.00 C +ATOM 17 O CYS A 2 -3.640 -0.492 -1.250 1.00 0.00 O +ATOM 18 N CYS A 3 -3.070 -1.148 0.793 1.00 0.00 N +ATOM 19 H CYS A 3 -2.858 -1.871 1.455 1.00 0.00 H +ATOM 20 CA CYS A 3 -3.012 0.229 1.330 1.00 0.00 C +ATOM 21 HA CYS A 3 -3.908 0.801 1.136 1.00 0.00 H +ATOM 22 CB CYS A 3 -2.983 0.134 2.783 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -4.013 -0.224 3.114 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.167 -0.522 3.232 1.00 0.00 H +ATOM 25 SG CYS A 3 -2.790 1.775 3.457 1.00 0.00 S +ATOM 26 HG CYS A 3 -1.518 1.811 3.039 1.00 0.00 H +ATOM 27 C CYS A 3 -1.813 0.924 0.711 1.00 0.00 C +ATOM 28 O CYS A 3 -0.742 0.867 1.330 1.00 0.00 O +ATOM 29 N CYS A 4 -1.877 1.522 -0.481 1.00 0.00 N +ATOM 30 H CYS A 4 -2.673 1.294 -1.054 1.00 0.00 H +ATOM 31 CA CYS A 4 -0.756 2.063 -1.188 1.00 0.00 C +ATOM 32 HA CYS A 4 -0.019 1.236 -1.166 1.00 0.00 H +ATOM 33 CB CYS A 4 -1.190 2.331 -2.602 1.00 0.00 C +ATOM 34 HB2 CYS A 4 -2.054 3.002 -2.525 1.00 0.00 H +ATOM 35 HB3 CYS A 4 -0.360 2.862 -3.141 1.00 0.00 H +ATOM 36 SG CYS A 4 -1.654 0.729 -3.375 1.00 0.00 S +ATOM 37 HG CYS A 4 -2.583 0.197 -2.549 1.00 0.00 H +ATOM 38 C CYS A 4 -0.043 3.334 -0.555 1.00 0.00 C +ATOM 39 O CYS A 4 0.977 3.887 -1.027 1.00 0.00 O +HETATM 40 N NME A 5 -0.623 3.760 0.568 1.00 0.00 N +HETATM 41 H NME A 5 -1.434 3.279 0.862 1.00 0.00 H +HETATM 42 C NME A 5 -0.135 4.877 1.416 1.00 0.00 C +HETATM 43 H1 NME A 5 0.308 4.439 2.241 1.00 0.00 H +HETATM 44 H2 NME A 5 0.424 5.580 0.863 1.00 0.00 H +HETATM 45 H3 NME A 5 -1.009 5.406 1.710 1.00 0.00 H TER 46 NME A 5 -HETATM 47 H1 ACE B 1 -0.693 -7.241 -2.448 1.00 0.00 H -HETATM 48 CH3 ACE B 1 -0.679 -6.485 -3.122 1.00 0.00 C -HETATM 49 H2 ACE B 1 -1.595 -6.523 -3.673 1.00 0.00 H -HETATM 50 H3 ACE B 1 0.200 -6.561 -3.811 1.00 0.00 H -HETATM 51 C ACE B 1 -0.563 -5.303 -2.226 1.00 0.00 C -HETATM 52 O ACE B 1 -0.720 -5.452 -0.983 1.00 0.00 O -ATOM 53 N CYS B 2 -0.187 -4.150 -2.753 1.00 0.00 N -ATOM 54 H CYS B 2 -0.043 -4.017 -3.725 1.00 0.00 H -ATOM 55 CA CYS B 2 0.194 -3.023 -1.929 1.00 0.00 C -ATOM 56 HA CYS B 2 -0.145 -3.156 -0.923 1.00 0.00 H -ATOM 57 CB CYS B 2 1.758 -2.888 -1.778 1.00 0.00 C -ATOM 58 HB2 CYS B 2 2.137 -3.770 -1.242 1.00 0.00 H -ATOM 59 HB3 CYS B 2 2.169 -2.963 -2.785 1.00 0.00 H -ATOM 60 SG CYS B 2 2.270 -1.458 -0.852 1.00 0.00 S -ATOM 61 HG CYS B 2 1.488 -1.699 0.308 1.00 0.00 H -ATOM 62 C CYS B 2 -0.444 -1.780 -2.481 1.00 0.00 C -ATOM 63 O CYS B 2 -0.266 -1.418 -3.612 1.00 0.00 O -ATOM 64 N CYS B 3 -1.027 -1.010 -1.586 1.00 0.00 N -ATOM 65 H CYS B 3 -0.952 -1.396 -0.711 1.00 0.00 H -ATOM 66 CA CYS B 3 -1.372 0.339 -1.808 1.00 0.00 C -ATOM 67 HA CYS B 3 -1.756 0.440 -2.820 1.00 0.00 H -ATOM 68 CB CYS B 3 -2.553 0.704 -0.926 1.00 0.00 C -ATOM 69 HB2 CYS B 3 -3.465 0.115 -1.278 1.00 0.00 H -ATOM 70 HB3 CYS B 3 -2.280 0.446 0.124 1.00 0.00 H -ATOM 71 SG CYS B 3 -2.983 2.504 -0.873 1.00 0.00 S -ATOM 72 HG CYS B 3 -1.795 2.887 -0.370 1.00 0.00 H -ATOM 73 C CYS B 3 -0.129 1.304 -1.484 1.00 0.00 C -ATOM 74 O CYS B 3 -0.167 2.050 -0.458 1.00 0.00 O -ATOM 75 N CYS B 4 0.878 1.333 -2.348 1.00 0.00 N -ATOM 76 H CYS B 4 0.842 0.619 -2.989 1.00 0.00 H -ATOM 77 CA CYS B 4 2.071 2.155 -2.178 1.00 0.00 C -ATOM 78 HA CYS B 4 2.522 2.042 -1.198 1.00 0.00 H -ATOM 79 CB CYS B 4 2.983 1.669 -3.246 1.00 0.00 C -ATOM 80 HB2 CYS B 4 2.828 0.581 -3.436 1.00 0.00 H -ATOM 81 HB3 CYS B 4 2.642 2.160 -4.130 1.00 0.00 H -ATOM 82 SG CYS B 4 4.785 1.802 -2.988 1.00 0.00 S -ATOM 83 HG CYS B 4 4.887 0.961 -1.920 1.00 0.00 H -ATOM 84 C CYS B 4 1.834 3.624 -2.221 1.00 0.00 C -ATOM 85 O CYS B 4 0.830 4.044 -2.808 1.00 0.00 O -HETATM 86 N NH2 B 5 2.769 4.377 -1.710 1.00 0.00 N -HETATM 87 HN1 NH2 B 5 3.680 3.971 -1.513 1.00 0.00 H -HETATM 88 HN2 NH2 B 5 2.770 5.402 -1.756 1.00 0.00 H +HETATM 47 H1 ACE B 1 -0.912 -5.222 1.012 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.754 -4.303 1.603 1.00 0.00 C +HETATM 49 H2 ACE B 1 -0.800 -4.502 2.693 1.00 0.00 H +HETATM 50 H3 ACE B 1 -1.518 -3.627 1.267 1.00 0.00 H +HETATM 51 C ACE B 1 0.599 -3.800 1.212 1.00 0.00 C +HETATM 52 O ACE B 1 1.452 -3.574 2.110 1.00 0.00 O +ATOM 53 N CYS B 2 0.871 -3.619 -0.087 1.00 0.00 N +ATOM 54 H CYS B 2 0.112 -3.741 -0.734 1.00 0.00 H +ATOM 55 CA CYS B 2 2.060 -2.908 -0.579 1.00 0.00 C +ATOM 56 HA CYS B 2 2.941 -3.273 -0.014 1.00 0.00 H +ATOM 57 CB CYS B 2 2.269 -3.139 -2.115 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.282 -4.272 -2.336 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.561 -2.528 -2.573 1.00 0.00 H +ATOM 60 SG CYS B 2 3.944 -2.453 -2.595 1.00 0.00 S +ATOM 61 HG CYS B 2 3.537 -1.205 -2.404 1.00 0.00 H +ATOM 62 C CYS B 2 2.029 -1.351 -0.275 1.00 0.00 C +ATOM 63 O CYS B 2 1.511 -0.559 -1.095 1.00 0.00 O +ATOM 64 N CYS B 3 2.384 -0.868 0.919 1.00 0.00 N +ATOM 65 H CYS B 3 2.758 -1.549 1.550 1.00 0.00 H +ATOM 66 CA CYS B 3 2.586 0.553 1.177 1.00 0.00 C +ATOM 67 HA CYS B 3 1.763 1.065 0.721 1.00 0.00 H +ATOM 68 CB CYS B 3 2.729 0.700 2.691 1.00 0.00 C +ATOM 69 HB2 CYS B 3 2.284 -0.146 3.208 1.00 0.00 H +ATOM 70 HB3 CYS B 3 3.788 0.691 2.988 1.00 0.00 H +ATOM 71 SG CYS B 3 1.816 2.215 3.181 1.00 0.00 S +ATOM 72 HG CYS B 3 0.594 1.889 2.762 1.00 0.00 H +ATOM 73 C CYS B 3 3.814 1.141 0.547 1.00 0.00 C +ATOM 74 O CYS B 3 4.908 0.570 0.547 1.00 0.00 O +ATOM 75 N CYS B 4 3.646 2.301 -0.162 1.00 0.00 N +ATOM 76 H CYS B 4 2.728 2.735 -0.253 1.00 0.00 H +ATOM 77 CA CYS B 4 4.649 2.981 -0.935 1.00 0.00 C +ATOM 78 HA CYS B 4 5.619 2.653 -0.645 1.00 0.00 H +ATOM 79 CB CYS B 4 4.426 2.577 -2.396 1.00 0.00 C +ATOM 80 HB2 CYS B 4 4.532 1.539 -2.559 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.414 2.777 -2.700 1.00 0.00 H +ATOM 82 SG CYS B 4 5.634 3.462 -3.410 1.00 0.00 S +ATOM 83 HG CYS B 4 5.555 2.739 -4.496 1.00 0.00 H +ATOM 84 C CYS B 4 4.723 4.549 -0.728 1.00 0.00 C +ATOM 85 O CYS B 4 5.823 5.065 -0.459 1.00 0.00 O +HETATM 86 N NH2 B 5 3.577 5.226 -0.707 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 2.783 4.709 -0.871 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.613 6.194 -0.607 1.00 0.00 H TER 89 NH2 B 5 ENDMDL MODEL 5 -HETATM 1 H1 ACE A 1 -3.360 -4.437 -0.902 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -3.948 -3.850 -0.239 1.00 0.00 C -HETATM 3 H2 ACE A 1 -4.581 -4.575 0.290 1.00 0.00 H -HETATM 4 H3 ACE A 1 -4.578 -3.138 -0.742 1.00 0.00 H -HETATM 5 C ACE A 1 -3.173 -3.149 0.807 1.00 0.00 C -HETATM 6 O ACE A 1 -3.583 -2.028 1.147 1.00 0.00 O -ATOM 7 N CYS A 2 -2.143 -3.772 1.282 1.00 0.00 N -ATOM 8 H CYS A 2 -1.946 -4.688 0.842 1.00 0.00 H -ATOM 9 CA CYS A 2 -1.170 -3.305 2.208 1.00 0.00 C -ATOM 10 HA CYS A 2 -1.726 -3.418 3.164 1.00 0.00 H -ATOM 11 CB CYS A 2 -0.031 -4.358 2.317 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -0.497 -5.317 2.731 1.00 0.00 H -ATOM 13 HB3 CYS A 2 0.511 -4.480 1.420 1.00 0.00 H -ATOM 14 SG CYS A 2 1.088 -3.815 3.616 1.00 0.00 S -ATOM 15 HG CYS A 2 2.117 -3.348 2.920 1.00 0.00 H -ATOM 16 C CYS A 2 -0.707 -1.786 2.004 1.00 0.00 C -ATOM 17 O CYS A 2 -0.205 -1.376 0.964 1.00 0.00 O -ATOM 18 N CYS A 3 -0.846 -1.071 3.135 1.00 0.00 N -ATOM 19 H CYS A 3 -1.428 -1.408 3.914 1.00 0.00 H -ATOM 20 CA CYS A 3 -0.598 0.389 3.024 1.00 0.00 C -ATOM 21 HA CYS A 3 -0.923 0.871 2.098 1.00 0.00 H -ATOM 22 CB CYS A 3 -1.318 1.086 4.189 1.00 0.00 C -ATOM 23 HB2 CYS A 3 -2.225 0.638 4.367 1.00 0.00 H -ATOM 24 HB3 CYS A 3 -0.670 1.047 5.092 1.00 0.00 H -ATOM 25 SG CYS A 3 -1.461 2.900 3.856 1.00 0.00 S -ATOM 26 HG CYS A 3 -2.079 2.925 2.651 1.00 0.00 H -ATOM 27 C CYS A 3 0.843 0.831 2.937 1.00 0.00 C -ATOM 28 O CYS A 3 1.587 0.479 3.865 1.00 0.00 O -ATOM 29 N CYS A 4 1.292 1.584 1.947 1.00 0.00 N -ATOM 30 H CYS A 4 0.596 1.811 1.245 1.00 0.00 H -ATOM 31 CA CYS A 4 2.685 1.905 1.763 1.00 0.00 C -ATOM 32 HA CYS A 4 3.130 2.135 2.756 1.00 0.00 H -ATOM 33 CB CYS A 4 3.273 0.686 1.065 1.00 0.00 C -ATOM 34 HB2 CYS A 4 3.220 -0.182 1.645 1.00 0.00 H -ATOM 35 HB3 CYS A 4 2.703 0.421 0.142 1.00 0.00 H -ATOM 36 SG CYS A 4 4.964 0.858 0.718 1.00 0.00 S -ATOM 37 HG CYS A 4 5.027 2.182 0.835 1.00 0.00 H -ATOM 38 C CYS A 4 2.963 3.161 0.909 1.00 0.00 C -ATOM 39 O CYS A 4 4.016 3.776 0.963 1.00 0.00 O -HETATM 40 N NME A 5 2.001 3.431 -0.026 1.00 0.00 N -HETATM 41 H NME A 5 1.138 2.897 -0.056 1.00 0.00 H -HETATM 42 C NME A 5 1.874 4.644 -0.764 1.00 0.00 C -HETATM 43 H1 NME A 5 1.350 4.583 -1.710 1.00 0.00 H -HETATM 44 H2 NME A 5 1.349 5.317 -0.075 1.00 0.00 H -HETATM 45 H3 NME A 5 2.857 5.072 -0.920 1.00 0.00 H +HETATM 1 H1 ACE A 1 -5.973 -5.486 1.761 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -6.155 -4.680 1.148 1.00 0.00 C +HETATM 3 H2 ACE A 1 -6.736 -3.916 1.642 1.00 0.00 H +HETATM 4 H3 ACE A 1 -6.654 -5.014 0.232 1.00 0.00 H +HETATM 5 C ACE A 1 -4.896 -4.013 0.764 1.00 0.00 C +HETATM 6 O ACE A 1 -4.064 -3.746 1.637 1.00 0.00 O +ATOM 7 N CYS A 2 -4.708 -3.623 -0.466 1.00 0.00 N +ATOM 8 H CYS A 2 -5.507 -3.596 -1.039 1.00 0.00 H +ATOM 9 CA CYS A 2 -3.438 -2.996 -0.915 1.00 0.00 C +ATOM 10 HA CYS A 2 -2.664 -3.335 -0.271 1.00 0.00 H +ATOM 11 CB CYS A 2 -3.206 -3.303 -2.380 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -3.325 -4.324 -2.611 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -3.939 -2.751 -2.950 1.00 0.00 H +ATOM 14 SG CYS A 2 -1.535 -2.826 -2.756 1.00 0.00 S +ATOM 15 HG CYS A 2 -1.752 -1.427 -2.626 1.00 0.00 H +ATOM 16 C CYS A 2 -3.514 -1.489 -0.588 1.00 0.00 C +ATOM 17 O CYS A 2 -3.749 -0.575 -1.363 1.00 0.00 O +ATOM 18 N CYS A 3 -3.287 -1.144 0.707 1.00 0.00 N +ATOM 19 H CYS A 3 -3.254 -1.948 1.331 1.00 0.00 H +ATOM 20 CA CYS A 3 -2.948 0.261 1.182 1.00 0.00 C +ATOM 21 HA CYS A 3 -3.744 0.965 0.865 1.00 0.00 H +ATOM 22 CB CYS A 3 -2.914 0.250 2.784 1.00 0.00 C +ATOM 23 HB2 CYS A 3 -3.893 -0.097 3.156 1.00 0.00 H +ATOM 24 HB3 CYS A 3 -2.185 -0.534 3.078 1.00 0.00 H +ATOM 25 SG CYS A 3 -2.574 1.811 3.631 1.00 0.00 S +ATOM 26 HG CYS A 3 -1.364 1.690 3.260 1.00 0.00 H +ATOM 27 C CYS A 3 -1.588 0.802 0.535 1.00 0.00 C +ATOM 28 O CYS A 3 -0.575 0.745 1.264 1.00 0.00 O +ATOM 29 N CYS A 4 -1.655 1.380 -0.672 1.00 0.00 N +ATOM 30 H CYS A 4 -2.512 1.190 -1.129 1.00 0.00 H +ATOM 31 CA CYS A 4 -0.456 2.019 -1.346 1.00 0.00 C +ATOM 32 HA CYS A 4 0.373 1.415 -1.190 1.00 0.00 H +ATOM 33 CB CYS A 4 -0.734 2.198 -2.797 1.00 0.00 C +ATOM 34 HB2 CYS A 4 -1.363 3.088 -2.957 1.00 0.00 H +ATOM 35 HB3 CYS A 4 0.221 2.385 -3.376 1.00 0.00 H +ATOM 36 SG CYS A 4 -1.628 0.768 -3.570 1.00 0.00 S +ATOM 37 HG CYS A 4 -2.783 0.858 -2.957 1.00 0.00 H +ATOM 38 C CYS A 4 -0.058 3.308 -0.675 1.00 0.00 C +ATOM 39 O CYS A 4 0.995 3.791 -1.007 1.00 0.00 O +HETATM 40 N NME A 5 -0.861 3.940 0.171 1.00 0.00 N +HETATM 41 H NME A 5 -1.741 3.569 0.345 1.00 0.00 H +HETATM 42 C NME A 5 -0.478 5.185 0.852 1.00 0.00 C +HETATM 43 H1 NME A 5 0.533 4.966 1.331 1.00 0.00 H +HETATM 44 H2 NME A 5 -0.567 6.043 0.148 1.00 0.00 H +HETATM 45 H3 NME A 5 -1.235 5.501 1.618 1.00 0.00 H TER 46 NME A 5 -HETATM 47 H1 ACE B 1 -1.602 -7.880 -1.771 1.00 0.00 H -HETATM 48 CH3 ACE B 1 -1.248 -6.985 -2.367 1.00 0.00 C -HETATM 49 H2 ACE B 1 -1.949 -6.662 -3.065 1.00 0.00 H -HETATM 50 H3 ACE B 1 -0.391 -7.248 -2.918 1.00 0.00 H -HETATM 51 C ACE B 1 -0.947 -5.832 -1.461 1.00 0.00 C -HETATM 52 O ACE B 1 -1.092 -5.864 -0.284 1.00 0.00 O -ATOM 53 N CYS B 2 -0.505 -4.759 -2.129 1.00 0.00 N -ATOM 54 H CYS B 2 -0.639 -4.749 -3.123 1.00 0.00 H -ATOM 55 CA CYS B 2 0.035 -3.557 -1.520 1.00 0.00 C -ATOM 56 HA CYS B 2 -0.417 -3.494 -0.505 1.00 0.00 H -ATOM 57 CB CYS B 2 1.585 -3.713 -1.277 1.00 0.00 C -ATOM 58 HB2 CYS B 2 1.935 -4.494 -0.531 1.00 0.00 H -ATOM 59 HB3 CYS B 2 2.131 -4.029 -2.189 1.00 0.00 H -ATOM 60 SG CYS B 2 2.333 -2.167 -0.726 1.00 0.00 S -ATOM 61 HG CYS B 2 1.435 -1.738 0.131 1.00 0.00 H -ATOM 62 C CYS B 2 -0.448 -2.395 -2.359 1.00 0.00 C -ATOM 63 O CYS B 2 -0.267 -2.367 -3.544 1.00 0.00 O -ATOM 64 N CYS B 3 -1.084 -1.500 -1.632 1.00 0.00 N -ATOM 65 H CYS B 3 -1.181 -1.579 -0.647 1.00 0.00 H -ATOM 66 CA CYS B 3 -1.230 -0.148 -2.056 1.00 0.00 C -ATOM 67 HA CYS B 3 -1.462 -0.182 -3.220 1.00 0.00 H -ATOM 68 CB CYS B 3 -2.561 0.342 -1.498 1.00 0.00 C -ATOM 69 HB2 CYS B 3 -3.432 -0.152 -1.957 1.00 0.00 H -ATOM 70 HB3 CYS B 3 -2.508 0.152 -0.427 1.00 0.00 H -ATOM 71 SG CYS B 3 -2.770 2.120 -1.436 1.00 0.00 S -ATOM 72 HG CYS B 3 -1.970 2.288 -0.338 1.00 0.00 H -ATOM 73 C CYS B 3 -0.015 0.723 -1.852 1.00 0.00 C -ATOM 74 O CYS B 3 0.117 1.360 -0.828 1.00 0.00 O -ATOM 75 N CYS B 4 0.961 0.589 -2.757 1.00 0.00 N -ATOM 76 H CYS B 4 0.689 -0.069 -3.507 1.00 0.00 H -ATOM 77 CA CYS B 4 2.335 1.229 -2.773 1.00 0.00 C -ATOM 78 HA CYS B 4 2.554 1.545 -1.825 1.00 0.00 H -ATOM 79 CB CYS B 4 3.272 0.161 -3.307 1.00 0.00 C -ATOM 80 HB2 CYS B 4 3.061 -0.809 -2.922 1.00 0.00 H -ATOM 81 HB3 CYS B 4 3.187 0.056 -4.345 1.00 0.00 H -ATOM 82 SG CYS B 4 4.973 0.499 -2.785 1.00 0.00 S -ATOM 83 HG CYS B 4 5.002 -0.026 -1.514 1.00 0.00 H -ATOM 84 C CYS B 4 2.356 2.569 -3.530 1.00 0.00 C -ATOM 85 O CYS B 4 1.339 2.855 -4.145 1.00 0.00 O -HETATM 86 N NH2 B 5 3.440 3.308 -3.481 1.00 0.00 N -HETATM 87 HN1 NH2 B 5 4.282 3.020 -2.999 1.00 0.00 H -HETATM 88 HN2 NH2 B 5 3.426 4.189 -3.910 1.00 0.00 H +HETATM 47 H1 ACE B 1 -1.276 -4.743 0.799 1.00 0.00 H +HETATM 48 CH3 ACE B 1 -0.619 -4.478 1.588 1.00 0.00 C +HETATM 49 H2 ACE B 1 -0.494 -5.301 2.250 1.00 0.00 H +HETATM 50 H3 ACE B 1 -1.041 -3.748 2.180 1.00 0.00 H +HETATM 51 C ACE B 1 0.704 -3.850 1.203 1.00 0.00 C +HETATM 52 O ACE B 1 1.569 -3.405 2.007 1.00 0.00 O +ATOM 53 N CYS B 2 0.906 -3.610 -0.032 1.00 0.00 N +ATOM 54 H CYS B 2 0.069 -3.636 -0.626 1.00 0.00 H +ATOM 55 CA CYS B 2 2.059 -2.878 -0.547 1.00 0.00 C +ATOM 56 HA CYS B 2 2.929 -3.180 0.028 1.00 0.00 H +ATOM 57 CB CYS B 2 2.225 -3.157 -2.004 1.00 0.00 C +ATOM 58 HB2 CYS B 2 2.440 -4.264 -2.121 1.00 0.00 H +ATOM 59 HB3 CYS B 2 1.372 -2.852 -2.646 1.00 0.00 H +ATOM 60 SG CYS B 2 3.680 -2.176 -2.331 1.00 0.00 S +ATOM 61 HG CYS B 2 3.133 -0.933 -2.658 1.00 0.00 H +ATOM 62 C CYS B 2 1.867 -1.415 -0.348 1.00 0.00 C +ATOM 63 O CYS B 2 1.173 -0.699 -1.110 1.00 0.00 O +ATOM 64 N CYS B 3 2.541 -0.881 0.637 1.00 0.00 N +ATOM 65 H CYS B 3 2.922 -1.551 1.286 1.00 0.00 H +ATOM 66 CA CYS B 3 2.532 0.542 0.962 1.00 0.00 C +ATOM 67 HA CYS B 3 1.786 1.151 0.505 1.00 0.00 H +ATOM 68 CB CYS B 3 2.332 0.713 2.502 1.00 0.00 C +ATOM 69 HB2 CYS B 3 1.709 -0.135 2.795 1.00 0.00 H +ATOM 70 HB3 CYS B 3 3.359 0.738 2.939 1.00 0.00 H +ATOM 71 SG CYS B 3 1.555 2.293 2.847 1.00 0.00 S +ATOM 72 HG CYS B 3 0.422 2.009 2.133 1.00 0.00 H +ATOM 73 C CYS B 3 3.827 1.197 0.438 1.00 0.00 C +ATOM 74 O CYS B 3 4.917 0.623 0.307 1.00 0.00 O +ATOM 75 N CYS B 4 3.695 2.462 -0.075 1.00 0.00 N +ATOM 76 H CYS B 4 2.804 2.909 -0.011 1.00 0.00 H +ATOM 77 CA CYS B 4 4.682 3.194 -0.914 1.00 0.00 C +ATOM 78 HA CYS B 4 5.696 2.784 -0.714 1.00 0.00 H +ATOM 79 CB CYS B 4 4.343 2.780 -2.394 1.00 0.00 C +ATOM 80 HB2 CYS B 4 4.403 1.693 -2.499 1.00 0.00 H +ATOM 81 HB3 CYS B 4 3.359 3.117 -2.720 1.00 0.00 H +ATOM 82 SG CYS B 4 5.603 3.403 -3.557 1.00 0.00 S +ATOM 83 HG CYS B 4 5.910 2.245 -4.199 1.00 0.00 H +ATOM 84 C CYS B 4 4.691 4.772 -0.653 1.00 0.00 C +ATOM 85 O CYS B 4 5.729 5.413 -0.465 1.00 0.00 O +HETATM 86 N NH2 B 5 3.523 5.413 -0.490 1.00 0.00 N +HETATM 87 HN1 NH2 B 5 2.657 4.936 -0.682 1.00 0.00 H +HETATM 88 HN2 NH2 B 5 3.537 6.314 -0.125 1.00 0.00 H TER 89 NH2 B 5 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/protein.09/test.json b/amber/test/cases/protein.09/test.json index 2fda1769..8fc15d73 100644 --- a/amber/test/cases/protein.09/test.json +++ b/amber/test/cases/protein.09/test.json @@ -1,178 +1,182 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.09/test.pdb b/amber/test/cases/protein.09/test.pdb index 26ea6850..4a7b3b68 100644 --- a/amber/test/cases/protein.09/test.pdb +++ b/amber/test/cases/protein.09/test.pdb @@ -1,722 +1,722 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N CYS A 1 3.405 1.486 0.812 1.00 0.00 N -ATOM 2 H CYS A 1 2.492 1.505 0.549 1.00 0.00 H -ATOM 3 H2 CYS A 1 3.521 1.010 0.015 1.00 0.00 H -ATOM 4 H3 CYS A 1 3.639 0.668 1.395 1.00 0.00 H -ATOM 5 CA CYS A 1 3.875 2.865 1.042 1.00 0.00 C -ATOM 6 HA CYS A 1 4.396 3.430 0.127 1.00 0.00 H -ATOM 7 CB CYS A 1 4.924 2.786 1.891 1.00 0.00 C -ATOM 8 HB2 CYS A 1 5.751 1.995 1.608 1.00 0.00 H -ATOM 9 HB3 CYS A 1 5.436 3.826 1.734 1.00 0.00 H -ATOM 10 SG CYS A 1 4.923 2.274 3.692 1.00 0.00 S -ATOM 11 C CYS A 1 2.592 3.784 1.492 1.00 0.00 C -ATOM 12 O CYS A 1 2.631 4.080 2.741 1.00 0.00 O -ATOM 13 N ALA A 2 1.839 4.475 0.623 1.00 0.00 N -ATOM 14 H ALA A 2 1.009 5.387 1.221 1.00 0.00 H -ATOM 15 CA ALA A 2 2.090 4.702 -0.894 1.00 0.00 C -ATOM 16 HA ALA A 2 1.092 5.180 -1.128 1.00 0.00 H -ATOM 17 CB ALA A 2 3.293 5.406 -1.174 1.00 0.00 C -ATOM 18 HB1 ALA A 2 4.043 4.693 -1.294 1.00 0.00 H -ATOM 19 HB2 ALA A 2 3.562 5.851 -2.215 1.00 0.00 H -ATOM 20 HB3 ALA A 2 3.712 6.304 -0.553 1.00 0.00 H -ATOM 21 C ALA A 2 1.784 3.350 -1.712 1.00 0.00 C -ATOM 22 O ALA A 2 2.848 2.586 -1.903 1.00 0.00 O -ATOM 23 N CYS A 3 0.533 2.870 -1.652 1.00 0.00 N -ATOM 24 H CYS A 3 -0.272 3.390 -1.250 1.00 0.00 H -ATOM 25 CA CYS A 3 0.141 1.409 -1.692 1.00 0.00 C -ATOM 26 HA CYS A 3 0.827 0.608 -1.733 1.00 0.00 H -ATOM 27 CB CYS A 3 -0.968 1.111 -2.847 1.00 0.00 C -ATOM 28 HB2 CYS A 3 -0.553 1.354 -3.885 1.00 0.00 H -ATOM 29 HB3 CYS A 3 -1.925 1.622 -2.674 1.00 0.00 H -ATOM 30 SG CYS A 3 -1.400 -0.642 -3.234 1.00 0.00 S -ATOM 31 C CYS A 3 -0.101 1.129 -0.235 1.00 0.00 C -ATOM 32 O CYS A 3 -1.251 0.615 0.003 1.00 0.00 O -ATOM 33 OXT CYS A 3 0.746 1.335 0.600 1.00 0.00 O +ATOM 1 N CYS A 1 -3.981 -3.114 -3.866 1.00 0.00 N +ATOM 2 H CYS A 1 -3.824 -3.605 -3.030 1.00 0.00 H +ATOM 3 H2 CYS A 1 -3.113 -3.107 -4.358 1.00 0.00 H +ATOM 4 H3 CYS A 1 -4.720 -3.556 -4.465 1.00 0.00 H +ATOM 5 CA CYS A 1 -4.501 -1.780 -3.492 1.00 0.00 C +ATOM 6 HA CYS A 1 -5.580 -1.886 -3.289 1.00 0.00 H +ATOM 7 CB CYS A 1 -4.340 -0.755 -4.618 1.00 0.00 C +ATOM 8 HB2 CYS A 1 -4.684 -1.101 -5.605 1.00 0.00 H +ATOM 9 HB3 CYS A 1 -3.299 -0.599 -4.920 1.00 0.00 H +ATOM 10 SG CYS A 1 -4.917 0.909 -4.142 1.00 0.00 S +ATOM 11 C CYS A 1 -3.960 -1.392 -2.124 1.00 0.00 C +ATOM 12 O CYS A 1 -4.739 -0.959 -1.291 1.00 0.00 O +ATOM 13 N ALA A 2 -2.738 -1.454 -1.743 1.00 0.00 N +ATOM 14 H ALA A 2 -2.677 -1.239 -0.783 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.494 -1.916 -2.330 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.662 -1.396 -1.802 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.235 -3.428 -2.096 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.827 -4.102 -2.683 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.205 -3.673 -2.343 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.298 -3.693 -1.015 1.00 0.00 H +ATOM 21 C ALA A 2 -1.226 -1.433 -3.761 1.00 0.00 C +ATOM 22 O ALA A 2 -1.500 -2.232 -4.674 1.00 0.00 O +ATOM 23 N CYS A 3 -0.739 -0.208 -3.927 1.00 0.00 N +ATOM 24 H CYS A 3 -0.668 0.476 -3.154 1.00 0.00 H +ATOM 25 CA CYS A 3 0.216 0.052 -4.940 1.00 0.00 C +ATOM 26 HA CYS A 3 -0.111 -0.248 -5.923 1.00 0.00 H +ATOM 27 CB CYS A 3 0.448 1.547 -4.984 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.503 1.985 -5.186 1.00 0.00 H +ATOM 29 HB3 CYS A 3 1.044 1.769 -5.882 1.00 0.00 H +ATOM 30 SG CYS A 3 1.300 2.417 -3.627 1.00 0.00 S +ATOM 31 C CYS A 3 1.549 -0.726 -4.723 1.00 0.00 C +ATOM 32 O CYS A 3 1.573 -1.374 -3.652 1.00 0.00 O +ATOM 33 OXT CYS A 3 2.499 -0.629 -5.540 1.00 0.00 O TER 34 CYS A 3 -ATOM 35 N ALA B 1 -3.685 0.045 -0.871 1.00 0.00 N -ATOM 36 H ALA B 1 -4.503 0.293 -0.382 1.00 0.00 H -ATOM 37 H2 ALA B 1 -4.311 -0.269 -1.562 1.00 0.00 H -ATOM 38 H3 ALA B 1 -2.748 0.400 -0.977 1.00 0.00 H -ATOM 39 CA ALA B 1 -3.670 -0.509 0.617 1.00 0.00 C -ATOM 40 HA ALA B 1 -3.128 0.198 1.236 1.00 0.00 H -ATOM 41 CB ALA B 1 -5.333 -0.737 1.004 1.00 0.00 C -ATOM 42 HB1 ALA B 1 -5.701 0.121 0.418 1.00 0.00 H -ATOM 43 HB2 ALA B 1 -5.476 -0.686 2.227 1.00 0.00 H -ATOM 44 HB3 ALA B 1 -5.655 -1.694 0.661 1.00 0.00 H -ATOM 45 C ALA B 1 -2.944 -1.803 0.821 1.00 0.00 C -ATOM 46 O ALA B 1 -2.968 -2.699 -0.082 1.00 0.00 O -ATOM 47 N ALA B 2 -2.193 -1.851 1.894 1.00 0.00 N -ATOM 48 H ALA B 2 -1.753 -2.751 1.806 1.00 0.00 H -ATOM 49 CA ALA B 2 -1.722 -0.935 2.755 1.00 0.00 C -ATOM 50 HA ALA B 2 -1.629 0.059 2.444 1.00 0.00 H -ATOM 51 CB ALA B 2 -2.734 -0.906 3.973 1.00 0.00 C -ATOM 52 HB1 ALA B 2 -2.358 -0.215 4.716 1.00 0.00 H -ATOM 53 HB2 ALA B 2 -3.520 -0.393 3.657 1.00 0.00 H -ATOM 54 HB3 ALA B 2 -2.991 -1.872 4.276 1.00 0.00 H -ATOM 55 C ALA B 2 -0.388 -1.419 3.326 1.00 0.00 C -ATOM 56 O ALA B 2 -0.043 -2.533 3.388 1.00 0.00 O -ATOM 57 N CYS B 3 0.642 -0.600 3.850 1.00 0.00 N -ATOM 58 H CYS B 3 1.263 -1.304 4.189 1.00 0.00 H -ATOM 59 CA CYS B 3 0.893 0.765 3.659 1.00 0.00 C -ATOM 60 HA CYS B 3 1.230 0.850 2.746 1.00 0.00 H -ATOM 61 CB CYS B 3 2.189 1.252 4.381 1.00 0.00 C -ATOM 62 HB2 CYS B 3 2.027 0.991 5.390 1.00 0.00 H -ATOM 63 HB3 CYS B 3 2.432 2.362 4.172 1.00 0.00 H -ATOM 64 SG CYS B 3 3.700 0.675 3.799 1.00 0.00 S -ATOM 65 C CYS B 3 -0.253 1.797 3.965 1.00 0.00 C -ATOM 66 O CYS B 3 -0.828 1.719 5.075 1.00 0.00 O -ATOM 67 N ALA B 4 -0.579 2.573 3.006 1.00 0.00 N -ATOM 68 H ALA B 4 -0.080 2.364 2.184 1.00 0.00 H -ATOM 69 CA ALA B 4 -1.474 3.737 3.080 1.00 0.00 C -ATOM 70 HA ALA B 4 -2.288 3.470 3.571 1.00 0.00 H -ATOM 71 CB ALA B 4 -0.755 4.874 3.692 1.00 0.00 C -ATOM 72 HB1 ALA B 4 0.069 5.045 3.194 1.00 0.00 H -ATOM 73 HB2 ALA B 4 -1.468 5.821 3.890 1.00 0.00 H -ATOM 74 HB3 ALA B 4 -0.788 4.731 4.848 1.00 0.00 H -ATOM 75 C ALA B 4 -1.939 4.336 1.682 1.00 0.00 C -ATOM 76 O ALA B 4 -1.242 4.110 0.693 1.00 0.00 O -ATOM 77 N ALA B 5 -3.045 4.657 1.732 1.00 0.00 N -ATOM 78 H ALA B 5 -3.738 4.915 2.556 1.00 0.00 H -ATOM 79 CA ALA B 5 -4.122 4.620 0.600 1.00 0.00 C -ATOM 80 HA ALA B 5 -4.916 5.028 1.116 1.00 0.00 H -ATOM 81 CB ALA B 5 -3.541 5.520 -0.577 1.00 0.00 C -ATOM 82 HB1 ALA B 5 -2.689 5.363 -1.090 1.00 0.00 H -ATOM 83 HB2 ALA B 5 -4.358 5.361 -1.229 1.00 0.00 H -ATOM 84 HB3 ALA B 5 -3.833 6.612 -0.266 1.00 0.00 H -ATOM 85 C ALA B 5 -4.272 3.073 0.202 1.00 0.00 C -ATOM 86 O ALA B 5 -4.588 2.335 1.083 1.00 0.00 O -ATOM 87 OXT ALA B 5 -4.106 2.893 -0.981 1.00 0.00 O +ATOM 35 N ALA B 1 -0.028 -1.710 3.167 1.00 0.00 N +ATOM 36 H ALA B 1 -0.508 -1.205 3.890 1.00 0.00 H +ATOM 37 H2 ALA B 1 0.048 -1.028 2.440 1.00 0.00 H +ATOM 38 H3 ALA B 1 0.899 -1.943 3.514 1.00 0.00 H +ATOM 39 CA ALA B 1 -0.817 -2.829 2.643 1.00 0.00 C +ATOM 40 HA ALA B 1 -0.276 -3.304 1.854 1.00 0.00 H +ATOM 41 CB ALA B 1 -1.100 -3.868 3.695 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -2.048 -3.675 4.258 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -1.234 -4.887 3.226 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -0.285 -3.910 4.390 1.00 0.00 H +ATOM 45 C ALA B 1 -2.153 -2.342 1.988 1.00 0.00 C +ATOM 46 O ALA B 1 -2.465 -2.720 0.875 1.00 0.00 O +ATOM 47 N ALA B 2 -2.925 -1.476 2.684 1.00 0.00 N +ATOM 48 H ALA B 2 -2.647 -1.157 3.665 1.00 0.00 H +ATOM 49 CA ALA B 2 -3.966 -0.643 2.057 1.00 0.00 C +ATOM 50 HA ALA B 2 -4.595 -1.283 1.459 1.00 0.00 H +ATOM 51 CB ALA B 2 -4.973 -0.038 3.100 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -4.659 0.849 3.725 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -5.901 0.216 2.524 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -5.235 -0.791 3.846 1.00 0.00 H +ATOM 55 C ALA B 2 -3.345 0.413 1.108 1.00 0.00 C +ATOM 56 O ALA B 2 -2.246 0.206 0.600 1.00 0.00 O +ATOM 57 N CYS B 3 -4.107 1.450 0.704 1.00 0.00 N +ATOM 58 H CYS B 3 -5.040 1.487 1.015 1.00 0.00 H +ATOM 59 CA CYS B 3 -3.646 2.542 -0.087 1.00 0.00 C +ATOM 60 HA CYS B 3 -2.534 2.516 -0.287 1.00 0.00 H +ATOM 61 CB CYS B 3 -4.318 2.462 -1.468 1.00 0.00 C +ATOM 62 HB2 CYS B 3 -5.111 1.707 -1.351 1.00 0.00 H +ATOM 63 HB3 CYS B 3 -4.817 3.393 -1.658 1.00 0.00 H +ATOM 64 SG CYS B 3 -3.422 1.835 -2.975 1.00 0.00 S +ATOM 65 C CYS B 3 -3.929 3.892 0.645 1.00 0.00 C +ATOM 66 O CYS B 3 -5.033 4.421 0.556 1.00 0.00 O +ATOM 67 N ALA B 4 -3.100 4.432 1.532 1.00 0.00 N +ATOM 68 H ALA B 4 -3.466 5.307 1.847 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.869 3.995 2.104 1.00 0.00 C +ATOM 70 HA ALA B 4 -1.599 3.049 1.648 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.758 4.937 1.781 1.00 0.00 C +ATOM 72 HB1 ALA B 4 -1.060 5.950 2.020 1.00 0.00 H +ATOM 73 HB2 ALA B 4 0.150 4.650 2.272 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.616 4.979 0.722 1.00 0.00 H +ATOM 75 C ALA B 4 -1.936 3.645 3.623 1.00 0.00 C +ATOM 76 O ALA B 4 -2.282 4.516 4.392 1.00 0.00 O +ATOM 77 N ALA B 5 -1.623 2.372 3.960 1.00 0.00 N +ATOM 78 H ALA B 5 -1.335 1.731 3.250 1.00 0.00 H +ATOM 79 CA ALA B 5 -1.429 1.734 5.324 1.00 0.00 C +ATOM 80 HA ALA B 5 -0.703 2.264 5.960 1.00 0.00 H +ATOM 81 CB ALA B 5 -2.736 1.838 6.155 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -3.567 1.442 5.512 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -2.537 1.343 7.128 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.002 2.855 6.321 1.00 0.00 H +ATOM 85 C ALA B 5 -0.957 0.274 5.208 1.00 0.00 C +ATOM 86 O ALA B 5 -1.761 -0.622 4.981 1.00 0.00 O +ATOM 87 OXT ALA B 5 0.262 0.053 5.152 1.00 0.00 O TER 88 ALA B 5 -ATOM 89 N ALA C 1 -0.376 -5.657 -3.561 1.00 0.00 N -ATOM 90 H ALA C 1 0.581 -5.236 -3.372 1.00 0.00 H -ATOM 91 H2 ALA C 1 -0.498 -5.216 -4.399 1.00 0.00 H -ATOM 92 H3 ALA C 1 -0.377 -6.612 -4.001 1.00 0.00 H -ATOM 93 CA ALA C 1 -1.303 -5.306 -2.519 1.00 0.00 C -ATOM 94 HA ALA C 1 -1.280 -4.360 -2.112 1.00 0.00 H -ATOM 95 CB ALA C 1 -2.769 -5.586 -2.637 1.00 0.00 C -ATOM 96 HB1 ALA C 1 -3.214 -6.607 -2.719 1.00 0.00 H -ATOM 97 HB2 ALA C 1 -3.327 -5.215 -1.753 1.00 0.00 H -ATOM 98 HB3 ALA C 1 -3.216 -5.218 -3.562 1.00 0.00 H -ATOM 99 C ALA C 1 -0.822 -6.051 -1.143 1.00 0.00 C -ATOM 100 O ALA C 1 -0.226 -7.056 -1.293 1.00 0.00 O -ATOM 101 N ALA C 2 -1.185 -5.524 0.052 1.00 0.00 N -ATOM 102 H ALA C 2 -1.510 -4.605 0.070 1.00 0.00 H -ATOM 103 CA ALA C 2 -0.502 -5.811 1.322 1.00 0.00 C -ATOM 104 HA ALA C 2 -0.286 -6.832 1.470 1.00 0.00 H -ATOM 105 CB ALA C 2 -1.221 -5.297 2.501 1.00 0.00 C -ATOM 106 HB1 ALA C 2 -1.767 -6.284 2.672 1.00 0.00 H -ATOM 107 HB2 ALA C 2 -0.873 -5.576 3.489 1.00 0.00 H -ATOM 108 HB3 ALA C 2 -2.097 -4.780 2.277 1.00 0.00 H -ATOM 109 C ALA C 2 0.853 -5.025 1.099 1.00 0.00 C -ATOM 110 O ALA C 2 1.818 -5.656 0.833 1.00 0.00 O -ATOM 111 N CYS C 3 0.904 -3.697 0.962 1.00 0.00 N -ATOM 112 H CYS C 3 0.317 -3.269 1.415 1.00 0.00 H -ATOM 113 CA CYS C 3 1.290 -3.036 -0.329 1.00 0.00 C -ATOM 114 HA CYS C 3 1.440 -3.768 -1.147 1.00 0.00 H -ATOM 115 CB CYS C 3 0.049 -2.286 -0.935 1.00 0.00 C -ATOM 116 HB2 CYS C 3 -0.710 -2.834 -0.790 1.00 0.00 H -ATOM 117 HB3 CYS C 3 -0.352 -1.521 -0.364 1.00 0.00 H -ATOM 118 SG CYS C 3 0.373 -1.652 -2.581 1.00 0.00 S -ATOM 119 C CYS C 3 2.465 -2.013 -0.261 1.00 0.00 C -ATOM 120 O CYS C 3 2.563 -1.027 0.525 1.00 0.00 O -ATOM 121 N ALA C 4 3.338 -2.039 -1.335 1.00 0.00 N -ATOM 122 H ALA C 4 3.146 -2.868 -1.998 1.00 0.00 H -ATOM 123 CA ALA C 4 4.043 -0.905 -2.062 1.00 0.00 C -ATOM 124 HA ALA C 4 3.506 -0.072 -1.599 1.00 0.00 H -ATOM 125 CB ALA C 4 5.458 -0.791 -1.632 1.00 0.00 C -ATOM 126 HB1 ALA C 4 6.021 -1.736 -2.094 1.00 0.00 H -ATOM 127 HB2 ALA C 4 5.967 -0.081 -2.130 1.00 0.00 H -ATOM 128 HB3 ALA C 4 5.827 -0.815 -0.402 1.00 0.00 H -ATOM 129 C ALA C 4 3.841 -0.928 -3.579 1.00 0.00 C -ATOM 130 O ALA C 4 3.714 0.019 -4.211 1.00 0.00 O -ATOM 131 N ALA C 5 3.487 -2.204 -4.105 1.00 0.00 N -ATOM 132 H ALA C 5 3.491 -3.006 -3.431 1.00 0.00 H -ATOM 133 CA ALA C 5 2.507 -2.537 -5.176 1.00 0.00 C -ATOM 134 HA ALA C 5 1.855 -1.595 -5.404 1.00 0.00 H -ATOM 135 CB ALA C 5 3.108 -2.752 -6.517 1.00 0.00 C -ATOM 136 HB1 ALA C 5 2.362 -3.038 -7.186 1.00 0.00 H -ATOM 137 HB2 ALA C 5 3.850 -2.109 -7.008 1.00 0.00 H -ATOM 138 HB3 ALA C 5 3.687 -3.625 -6.409 1.00 0.00 H -ATOM 139 C ALA C 5 1.547 -3.598 -4.740 1.00 0.00 C -ATOM 140 O ALA C 5 0.516 -3.996 -5.405 1.00 0.00 O -ATOM 141 OXT ALA C 5 1.849 -4.207 -3.681 1.00 0.00 O +ATOM 89 N ALA C 1 4.122 -1.000 -3.314 1.00 0.00 N +ATOM 90 H ALA C 1 4.128 -0.519 -2.427 1.00 0.00 H +ATOM 91 H2 ALA C 1 3.201 -0.863 -3.733 1.00 0.00 H +ATOM 92 H3 ALA C 1 4.711 -0.457 -3.875 1.00 0.00 H +ATOM 93 CA ALA C 1 4.516 -2.477 -3.270 1.00 0.00 C +ATOM 94 HA ALA C 1 4.769 -2.712 -4.281 1.00 0.00 H +ATOM 95 CB ALA C 1 5.777 -2.619 -2.415 1.00 0.00 C +ATOM 96 HB1 ALA C 1 6.594 -2.199 -3.041 1.00 0.00 H +ATOM 97 HB2 ALA C 1 5.777 -2.061 -1.477 1.00 0.00 H +ATOM 98 HB3 ALA C 1 5.868 -3.685 -2.298 1.00 0.00 H +ATOM 99 C ALA C 1 3.393 -3.427 -2.783 1.00 0.00 C +ATOM 100 O ALA C 1 3.106 -4.410 -3.454 1.00 0.00 O +ATOM 101 N ALA C 2 2.740 -3.308 -1.625 1.00 0.00 N +ATOM 102 H ALA C 2 2.039 -4.029 -1.427 1.00 0.00 H +ATOM 103 CA ALA C 2 2.915 -2.283 -0.625 1.00 0.00 C +ATOM 104 HA ALA C 2 3.653 -1.569 -1.086 1.00 0.00 H +ATOM 105 CB ALA C 2 3.415 -2.875 0.716 1.00 0.00 C +ATOM 106 HB1 ALA C 2 4.429 -3.330 0.620 1.00 0.00 H +ATOM 107 HB2 ALA C 2 3.524 -2.124 1.496 1.00 0.00 H +ATOM 108 HB3 ALA C 2 2.646 -3.410 1.189 1.00 0.00 H +ATOM 109 C ALA C 2 1.610 -1.446 -0.404 1.00 0.00 C +ATOM 110 O ALA C 2 0.647 -1.925 0.206 1.00 0.00 O +ATOM 111 N CYS C 3 1.610 -0.162 -0.748 1.00 0.00 N +ATOM 112 H CYS C 3 2.428 0.221 -1.163 1.00 0.00 H +ATOM 113 CA CYS C 3 0.668 0.799 -0.167 1.00 0.00 C +ATOM 114 HA CYS C 3 -0.342 0.483 -0.423 1.00 0.00 H +ATOM 115 CB CYS C 3 0.869 2.250 -0.664 1.00 0.00 C +ATOM 116 HB2 CYS C 3 1.926 2.436 -0.774 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.407 2.811 0.092 1.00 0.00 H +ATOM 118 SG CYS C 3 -0.036 2.675 -2.178 1.00 0.00 S +ATOM 119 C CYS C 3 0.837 0.795 1.374 1.00 0.00 C +ATOM 120 O CYS C 3 -0.070 0.983 2.141 1.00 0.00 O +ATOM 121 N ALA C 4 2.054 0.443 1.888 1.00 0.00 N +ATOM 122 H ALA C 4 2.693 0.060 1.190 1.00 0.00 H +ATOM 123 CA ALA C 4 2.578 1.128 3.090 1.00 0.00 C +ATOM 124 HA ALA C 4 1.772 1.443 3.744 1.00 0.00 H +ATOM 125 CB ALA C 4 3.394 0.099 3.877 1.00 0.00 C +ATOM 126 HB1 ALA C 4 4.122 -0.316 3.208 1.00 0.00 H +ATOM 127 HB2 ALA C 4 3.926 0.530 4.714 1.00 0.00 H +ATOM 128 HB3 ALA C 4 2.786 -0.729 4.215 1.00 0.00 H +ATOM 129 C ALA C 4 3.235 2.380 2.444 1.00 0.00 C +ATOM 130 O ALA C 4 2.539 3.347 2.094 1.00 0.00 O +ATOM 131 N ALA C 5 4.449 2.200 1.977 1.00 0.00 N +ATOM 132 H ALA C 5 4.888 1.395 2.321 1.00 0.00 H +ATOM 133 CA ALA C 5 4.788 2.344 0.545 1.00 0.00 C +ATOM 134 HA ALA C 5 4.035 3.061 0.094 1.00 0.00 H +ATOM 135 CB ALA C 5 6.256 2.861 0.464 1.00 0.00 C +ATOM 136 HB1 ALA C 5 6.871 2.050 0.853 1.00 0.00 H +ATOM 137 HB2 ALA C 5 6.542 3.022 -0.585 1.00 0.00 H +ATOM 138 HB3 ALA C 5 6.465 3.701 1.098 1.00 0.00 H +ATOM 139 C ALA C 5 4.534 1.058 -0.255 1.00 0.00 C +ATOM 140 O ALA C 5 4.400 0.017 0.395 1.00 0.00 O +ATOM 141 OXT ALA C 5 4.356 1.090 -1.480 1.00 0.00 O TER 142 ALA C 5 ENDMDL MODEL 2 -ATOM 1 N CYS A 1 3.238 1.177 0.614 1.00 0.00 N -ATOM 2 H CYS A 1 4.044 0.634 0.904 1.00 0.00 H -ATOM 3 H2 CYS A 1 2.477 1.162 1.276 1.00 0.00 H -ATOM 4 H3 CYS A 1 2.785 0.989 -0.268 1.00 0.00 H -ATOM 5 CA CYS A 1 3.789 2.630 0.547 1.00 0.00 C -ATOM 6 HA CYS A 1 3.967 2.981 -0.453 1.00 0.00 H -ATOM 7 CB CYS A 1 5.034 2.686 1.460 1.00 0.00 C -ATOM 8 HB2 CYS A 1 5.669 2.060 0.954 1.00 0.00 H -ATOM 9 HB3 CYS A 1 5.606 3.583 1.058 1.00 0.00 H -ATOM 10 SG CYS A 1 5.104 2.300 3.209 1.00 0.00 S -ATOM 11 C CYS A 1 2.677 3.613 1.079 1.00 0.00 C -ATOM 12 O CYS A 1 2.660 3.881 2.175 1.00 0.00 O -ATOM 13 N ALA A 2 1.912 4.311 0.242 1.00 0.00 N -ATOM 14 H ALA A 2 1.205 4.602 0.715 1.00 0.00 H -ATOM 15 CA ALA A 2 1.800 4.219 -1.220 1.00 0.00 C -ATOM 16 HA ALA A 2 0.877 4.751 -1.592 1.00 0.00 H -ATOM 17 CB ALA A 2 2.899 5.033 -1.928 1.00 0.00 C -ATOM 18 HB1 ALA A 2 3.979 4.789 -1.944 1.00 0.00 H -ATOM 19 HB2 ALA A 2 2.623 5.215 -2.928 1.00 0.00 H -ATOM 20 HB3 ALA A 2 2.966 5.968 -1.482 1.00 0.00 H -ATOM 21 C ALA A 2 1.606 2.814 -1.725 1.00 0.00 C -ATOM 22 O ALA A 2 2.535 2.058 -1.792 1.00 0.00 O -ATOM 23 N CYS A 3 0.350 2.431 -1.815 1.00 0.00 N -ATOM 24 H CYS A 3 -0.340 3.131 -1.539 1.00 0.00 H -ATOM 25 CA CYS A 3 -0.059 1.105 -1.515 1.00 0.00 C -ATOM 26 HA CYS A 3 0.818 0.516 -1.694 1.00 0.00 H -ATOM 27 CB CYS A 3 -1.071 0.625 -2.549 1.00 0.00 C -ATOM 28 HB2 CYS A 3 -0.713 1.007 -3.515 1.00 0.00 H -ATOM 29 HB3 CYS A 3 -1.993 1.041 -2.200 1.00 0.00 H -ATOM 30 SG CYS A 3 -1.691 -1.114 -2.487 1.00 0.00 S -ATOM 31 C CYS A 3 -0.333 0.981 -0.019 1.00 0.00 C -ATOM 32 O CYS A 3 -1.322 0.283 0.366 1.00 0.00 O -ATOM 33 OXT CYS A 3 0.412 1.564 0.771 1.00 0.00 O +ATOM 1 N CYS A 1 -4.110 -2.997 -3.854 1.00 0.00 N +ATOM 2 H CYS A 1 -4.264 -3.798 -3.255 1.00 0.00 H +ATOM 3 H2 CYS A 1 -3.135 -2.918 -3.930 1.00 0.00 H +ATOM 4 H3 CYS A 1 -4.526 -3.198 -4.770 1.00 0.00 H +ATOM 5 CA CYS A 1 -4.576 -1.669 -3.309 1.00 0.00 C +ATOM 6 HA CYS A 1 -5.663 -1.821 -3.225 1.00 0.00 H +ATOM 7 CB CYS A 1 -4.492 -0.546 -4.305 1.00 0.00 C +ATOM 8 HB2 CYS A 1 -5.258 -0.809 -5.092 1.00 0.00 H +ATOM 9 HB3 CYS A 1 -3.640 -0.605 -4.978 1.00 0.00 H +ATOM 10 SG CYS A 1 -4.880 1.121 -3.916 1.00 0.00 S +ATOM 11 C CYS A 1 -4.061 -1.504 -1.889 1.00 0.00 C +ATOM 12 O CYS A 1 -4.926 -1.573 -1.062 1.00 0.00 O +ATOM 13 N ALA A 2 -2.758 -1.584 -1.536 1.00 0.00 N +ATOM 14 H ALA A 2 -2.583 -1.334 -0.573 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.448 -1.937 -2.196 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.684 -1.414 -1.611 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.144 -3.409 -2.071 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.833 -4.027 -2.637 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.189 -3.569 -2.567 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.166 -3.660 -1.015 1.00 0.00 H +ATOM 21 C ALA A 2 -1.277 -1.340 -3.595 1.00 0.00 C +ATOM 22 O ALA A 2 -1.631 -1.954 -4.600 1.00 0.00 O +ATOM 23 N CYS A 3 -0.746 -0.136 -3.694 1.00 0.00 N +ATOM 24 H CYS A 3 -0.467 0.312 -2.810 1.00 0.00 H +ATOM 25 CA CYS A 3 0.034 0.193 -4.849 1.00 0.00 C +ATOM 26 HA CYS A 3 -0.425 -0.139 -5.803 1.00 0.00 H +ATOM 27 CB CYS A 3 0.223 1.698 -4.878 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.739 2.159 -4.790 1.00 0.00 H +ATOM 29 HB3 CYS A 3 0.565 2.058 -5.842 1.00 0.00 H +ATOM 30 SG CYS A 3 1.381 2.340 -3.651 1.00 0.00 S +ATOM 31 C CYS A 3 1.385 -0.553 -4.695 1.00 0.00 C +ATOM 32 O CYS A 3 1.469 -1.456 -3.816 1.00 0.00 O +ATOM 33 OXT CYS A 3 2.436 -0.217 -5.292 1.00 0.00 O TER 34 CYS A 3 -ATOM 35 N ALA B 1 -3.843 0.043 -0.133 1.00 0.00 N -ATOM 36 H ALA B 1 -4.805 -0.181 -0.692 1.00 0.00 H -ATOM 37 H2 ALA B 1 -2.979 0.040 -0.562 1.00 0.00 H -ATOM 38 H3 ALA B 1 -3.974 1.040 -0.109 1.00 0.00 H -ATOM 39 CA ALA B 1 -3.816 -0.595 1.230 1.00 0.00 C -ATOM 40 HA ALA B 1 -3.476 -0.001 2.001 1.00 0.00 H -ATOM 41 CB ALA B 1 -5.255 -0.866 1.657 1.00 0.00 C -ATOM 42 HB1 ALA B 1 -5.660 0.153 1.683 1.00 0.00 H -ATOM 43 HB2 ALA B 1 -5.444 -1.214 2.600 1.00 0.00 H -ATOM 44 HB3 ALA B 1 -5.751 -1.305 0.703 1.00 0.00 H -ATOM 45 C ALA B 1 -2.947 -1.841 1.328 1.00 0.00 C -ATOM 46 O ALA B 1 -3.072 -2.731 0.563 1.00 0.00 O -ATOM 47 N ALA B 2 -1.920 -1.898 2.140 1.00 0.00 N -ATOM 48 H ALA B 2 -1.478 -2.815 2.103 1.00 0.00 H -ATOM 49 CA ALA B 2 -1.419 -1.047 3.276 1.00 0.00 C -ATOM 50 HA ALA B 2 -1.523 0.022 2.991 1.00 0.00 H -ATOM 51 CB ALA B 2 -2.279 -1.308 4.500 1.00 0.00 C -ATOM 52 HB1 ALA B 2 -1.813 -0.786 5.330 1.00 0.00 H -ATOM 53 HB2 ALA B 2 -3.341 -0.996 4.370 1.00 0.00 H -ATOM 54 HB3 ALA B 2 -2.266 -2.339 4.711 1.00 0.00 H -ATOM 55 C ALA B 2 0.071 -1.221 3.583 1.00 0.00 C -ATOM 56 O ALA B 2 0.441 -2.372 3.429 1.00 0.00 O -ATOM 57 N CYS B 3 0.858 -0.399 4.121 1.00 0.00 N -ATOM 58 H CYS B 3 1.821 -0.749 4.474 1.00 0.00 H -ATOM 59 CA CYS B 3 1.079 0.980 3.673 1.00 0.00 C -ATOM 60 HA CYS B 3 1.295 0.859 2.637 1.00 0.00 H -ATOM 61 CB CYS B 3 2.350 1.529 4.377 1.00 0.00 C -ATOM 62 HB2 CYS B 3 2.339 1.483 5.448 1.00 0.00 H -ATOM 63 HB3 CYS B 3 2.450 2.624 4.198 1.00 0.00 H -ATOM 64 SG CYS B 3 3.852 0.763 3.641 1.00 0.00 S -ATOM 65 C CYS B 3 -0.129 2.001 3.900 1.00 0.00 C -ATOM 66 O CYS B 3 -0.514 2.219 4.989 1.00 0.00 O -ATOM 67 N ALA B 4 -0.402 2.877 2.923 1.00 0.00 N -ATOM 68 H ALA B 4 0.039 2.602 2.000 1.00 0.00 H -ATOM 69 CA ALA B 4 -1.395 3.798 2.947 1.00 0.00 C -ATOM 70 HA ALA B 4 -2.222 3.431 3.536 1.00 0.00 H -ATOM 71 CB ALA B 4 -0.903 5.161 3.549 1.00 0.00 C -ATOM 72 HB1 ALA B 4 0.114 5.190 3.059 1.00 0.00 H -ATOM 73 HB2 ALA B 4 -1.513 5.917 3.223 1.00 0.00 H -ATOM 74 HB3 ALA B 4 -0.839 5.071 4.620 1.00 0.00 H -ATOM 75 C ALA B 4 -1.951 4.059 1.558 1.00 0.00 C -ATOM 76 O ALA B 4 -1.286 3.806 0.566 1.00 0.00 O -ATOM 77 N ALA B 5 -3.134 4.665 1.479 1.00 0.00 N -ATOM 78 H ALA B 5 -3.676 4.748 2.240 1.00 0.00 H -ATOM 79 CA ALA B 5 -3.944 4.588 0.221 1.00 0.00 C -ATOM 80 HA ALA B 5 -4.804 5.131 0.628 1.00 0.00 H -ATOM 81 CB ALA B 5 -3.380 5.527 -0.810 1.00 0.00 C -ATOM 82 HB1 ALA B 5 -2.408 5.225 -1.097 1.00 0.00 H -ATOM 83 HB2 ALA B 5 -4.034 5.482 -1.693 1.00 0.00 H -ATOM 84 HB3 ALA B 5 -3.293 6.458 -0.385 1.00 0.00 H -ATOM 85 C ALA B 5 -4.334 3.140 -0.194 1.00 0.00 C -ATOM 86 O ALA B 5 -5.037 2.402 0.444 1.00 0.00 O -ATOM 87 OXT ALA B 5 -3.839 2.580 -1.248 1.00 0.00 O +ATOM 35 N ALA B 1 -0.267 -1.648 3.145 1.00 0.00 N +ATOM 36 H ALA B 1 -0.839 -1.137 3.805 1.00 0.00 H +ATOM 37 H2 ALA B 1 -0.123 -1.050 2.320 1.00 0.00 H +ATOM 38 H3 ALA B 1 0.670 -1.851 3.583 1.00 0.00 H +ATOM 39 CA ALA B 1 -1.003 -2.886 2.733 1.00 0.00 C +ATOM 40 HA ALA B 1 -0.408 -3.408 2.068 1.00 0.00 H +ATOM 41 CB ALA B 1 -1.292 -3.763 3.914 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -1.265 -3.199 4.844 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -2.262 -4.261 3.841 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -0.507 -4.420 3.912 1.00 0.00 H +ATOM 45 C ALA B 1 -2.311 -2.442 1.985 1.00 0.00 C +ATOM 46 O ALA B 1 -2.615 -3.001 0.978 1.00 0.00 O +ATOM 47 N ALA B 2 -3.073 -1.499 2.576 1.00 0.00 N +ATOM 48 H ALA B 2 -2.775 -1.168 3.512 1.00 0.00 H +ATOM 49 CA ALA B 2 -4.128 -0.661 1.998 1.00 0.00 C +ATOM 50 HA ALA B 2 -4.916 -1.232 1.515 1.00 0.00 H +ATOM 51 CB ALA B 2 -4.809 0.045 3.204 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -4.145 0.842 3.565 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -5.711 0.562 2.876 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -5.073 -0.621 4.005 1.00 0.00 H +ATOM 55 C ALA B 2 -3.543 0.337 0.985 1.00 0.00 C +ATOM 56 O ALA B 2 -2.451 0.060 0.503 1.00 0.00 O +ATOM 57 N CYS B 3 -4.152 1.477 0.885 1.00 0.00 N +ATOM 58 H CYS B 3 -4.824 1.639 1.564 1.00 0.00 H +ATOM 59 CA CYS B 3 -3.694 2.570 0.027 1.00 0.00 C +ATOM 60 HA CYS B 3 -2.603 2.472 -0.132 1.00 0.00 H +ATOM 61 CB CYS B 3 -4.327 2.441 -1.368 1.00 0.00 C +ATOM 62 HB2 CYS B 3 -5.380 2.030 -1.321 1.00 0.00 H +ATOM 63 HB3 CYS B 3 -4.468 3.452 -1.800 1.00 0.00 H +ATOM 64 SG CYS B 3 -3.398 1.581 -2.647 1.00 0.00 S +ATOM 65 C CYS B 3 -4.032 3.895 0.767 1.00 0.00 C +ATOM 66 O CYS B 3 -5.055 4.526 0.535 1.00 0.00 O +ATOM 67 N ALA B 4 -3.190 4.385 1.644 1.00 0.00 N +ATOM 68 H ALA B 4 -3.358 5.279 2.058 1.00 0.00 H +ATOM 69 CA ALA B 4 -1.855 3.822 2.020 1.00 0.00 C +ATOM 70 HA ALA B 4 -1.662 2.870 1.550 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.785 4.756 1.602 1.00 0.00 C +ATOM 72 HB1 ALA B 4 -0.859 5.744 2.120 1.00 0.00 H +ATOM 73 HB2 ALA B 4 0.180 4.268 1.740 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.916 5.026 0.527 1.00 0.00 H +ATOM 75 C ALA B 4 -1.926 3.570 3.501 1.00 0.00 C +ATOM 76 O ALA B 4 -2.053 4.532 4.278 1.00 0.00 O +ATOM 77 N ALA B 5 -1.796 2.256 3.900 1.00 0.00 N +ATOM 78 H ALA B 5 -1.572 1.625 3.114 1.00 0.00 H +ATOM 79 CA ALA B 5 -1.669 1.815 5.329 1.00 0.00 C +ATOM 80 HA ALA B 5 -0.950 2.442 5.842 1.00 0.00 H +ATOM 81 CB ALA B 5 -2.988 2.036 6.118 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -3.857 1.458 5.646 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -2.834 1.711 7.175 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.114 3.095 6.132 1.00 0.00 H +ATOM 85 C ALA B 5 -1.115 0.400 5.278 1.00 0.00 C +ATOM 86 O ALA B 5 -1.924 -0.538 5.012 1.00 0.00 O +ATOM 87 OXT ALA B 5 0.092 0.221 5.249 1.00 0.00 O TER 88 ALA B 5 -ATOM 89 N ALA C 1 -0.101 -6.317 -3.327 1.00 0.00 N -ATOM 90 H ALA C 1 0.722 -6.813 -2.979 1.00 0.00 H -ATOM 91 H2 ALA C 1 0.292 -5.829 -4.097 1.00 0.00 H -ATOM 92 H3 ALA C 1 -0.694 -7.096 -3.517 1.00 0.00 H -ATOM 93 CA ALA C 1 -0.648 -5.488 -2.233 1.00 0.00 C -ATOM 94 HA ALA C 1 0.090 -4.717 -2.082 1.00 0.00 H -ATOM 95 CB ALA C 1 -2.015 -4.846 -2.554 1.00 0.00 C -ATOM 96 HB1 ALA C 1 -2.809 -5.535 -2.614 1.00 0.00 H -ATOM 97 HB2 ALA C 1 -2.308 -4.121 -1.875 1.00 0.00 H -ATOM 98 HB3 ALA C 1 -1.997 -4.320 -3.554 1.00 0.00 H -ATOM 99 C ALA C 1 -0.767 -6.281 -0.894 1.00 0.00 C -ATOM 100 O ALA C 1 -0.636 -7.466 -0.991 1.00 0.00 O -ATOM 101 N ALA C 2 -0.965 -5.624 0.275 1.00 0.00 N -ATOM 102 H ALA C 2 -1.393 -4.683 0.272 1.00 0.00 H -ATOM 103 CA ALA C 2 -0.054 -5.948 1.369 1.00 0.00 C -ATOM 104 HA ALA C 2 0.129 -7.035 1.347 1.00 0.00 H -ATOM 105 CB ALA C 2 -0.757 -5.623 2.617 1.00 0.00 C -ATOM 106 HB1 ALA C 2 -1.517 -6.386 2.734 1.00 0.00 H -ATOM 107 HB2 ALA C 2 0.022 -5.681 3.415 1.00 0.00 H -ATOM 108 HB3 ALA C 2 -1.323 -4.691 2.641 1.00 0.00 H -ATOM 109 C ALA C 2 1.281 -5.241 1.172 1.00 0.00 C -ATOM 110 O ALA C 2 2.205 -5.953 0.759 1.00 0.00 O -ATOM 111 N CYS C 3 1.133 -3.920 1.128 1.00 0.00 N -ATOM 112 H CYS C 3 0.405 -3.460 1.698 1.00 0.00 H -ATOM 113 CA CYS C 3 1.414 -3.350 -0.153 1.00 0.00 C -ATOM 114 HA CYS C 3 1.431 -4.090 -0.917 1.00 0.00 H -ATOM 115 CB CYS C 3 0.198 -2.526 -0.636 1.00 0.00 C -ATOM 116 HB2 CYS C 3 -0.636 -3.156 -0.425 1.00 0.00 H -ATOM 117 HB3 CYS C 3 0.089 -1.676 0.001 1.00 0.00 H -ATOM 118 SG CYS C 3 0.118 -2.069 -2.307 1.00 0.00 S -ATOM 119 C CYS C 3 2.676 -2.492 -0.249 1.00 0.00 C -ATOM 120 O CYS C 3 2.882 -1.600 0.595 1.00 0.00 O -ATOM 121 N ALA C 4 3.424 -2.774 -1.358 1.00 0.00 N -ATOM 122 H ALA C 4 2.986 -3.515 -1.927 1.00 0.00 H -ATOM 123 CA ALA C 4 4.078 -1.679 -2.073 1.00 0.00 C -ATOM 124 HA ALA C 4 3.839 -0.694 -1.626 1.00 0.00 H -ATOM 125 CB ALA C 4 5.620 -1.888 -1.827 1.00 0.00 C -ATOM 126 HB1 ALA C 4 6.152 -2.710 -2.250 1.00 0.00 H -ATOM 127 HB2 ALA C 4 6.127 -0.875 -1.770 1.00 0.00 H -ATOM 128 HB3 ALA C 4 5.675 -2.220 -0.747 1.00 0.00 H -ATOM 129 C ALA C 4 3.823 -1.506 -3.504 1.00 0.00 C -ATOM 130 O ALA C 4 3.546 -0.366 -3.993 1.00 0.00 O -ATOM 131 N ALA C 5 3.610 -2.688 -4.189 1.00 0.00 N -ATOM 132 H ALA C 5 3.712 -3.529 -3.694 1.00 0.00 H -ATOM 133 CA ALA C 5 2.339 -2.765 -4.952 1.00 0.00 C -ATOM 134 HA ALA C 5 1.661 -1.930 -4.733 1.00 0.00 H -ATOM 135 CB ALA C 5 2.897 -2.855 -6.365 1.00 0.00 C -ATOM 136 HB1 ALA C 5 2.106 -2.957 -7.110 1.00 0.00 H -ATOM 137 HB2 ALA C 5 3.280 -1.884 -6.549 1.00 0.00 H -ATOM 138 HB3 ALA C 5 3.513 -3.730 -6.539 1.00 0.00 H -ATOM 139 C ALA C 5 1.478 -4.032 -4.553 1.00 0.00 C -ATOM 140 O ALA C 5 0.535 -4.350 -5.240 1.00 0.00 O -ATOM 141 OXT ALA C 5 1.882 -4.691 -3.544 1.00 0.00 O +ATOM 89 N ALA C 1 4.174 -0.959 -3.217 1.00 0.00 N +ATOM 90 H ALA C 1 4.209 -0.721 -2.225 1.00 0.00 H +ATOM 91 H2 ALA C 1 3.186 -0.854 -3.537 1.00 0.00 H +ATOM 92 H3 ALA C 1 4.741 -0.339 -3.722 1.00 0.00 H +ATOM 93 CA ALA C 1 4.517 -2.383 -3.334 1.00 0.00 C +ATOM 94 HA ALA C 1 4.710 -2.576 -4.375 1.00 0.00 H +ATOM 95 CB ALA C 1 5.873 -2.647 -2.586 1.00 0.00 C +ATOM 96 HB1 ALA C 1 6.457 -1.703 -2.680 1.00 0.00 H +ATOM 97 HB2 ALA C 1 5.779 -2.834 -1.477 1.00 0.00 H +ATOM 98 HB3 ALA C 1 6.313 -3.465 -3.074 1.00 0.00 H +ATOM 99 C ALA C 1 3.355 -3.344 -2.961 1.00 0.00 C +ATOM 100 O ALA C 1 3.063 -4.171 -3.796 1.00 0.00 O +ATOM 101 N ALA C 2 2.690 -3.286 -1.798 1.00 0.00 N +ATOM 102 H ALA C 2 1.922 -4.004 -1.757 1.00 0.00 H +ATOM 103 CA ALA C 2 2.865 -2.467 -0.615 1.00 0.00 C +ATOM 104 HA ALA C 2 3.753 -1.844 -0.721 1.00 0.00 H +ATOM 105 CB ALA C 2 3.180 -3.421 0.531 1.00 0.00 C +ATOM 106 HB1 ALA C 2 4.048 -4.025 0.206 1.00 0.00 H +ATOM 107 HB2 ALA C 2 3.589 -2.989 1.459 1.00 0.00 H +ATOM 108 HB3 ALA C 2 2.356 -4.112 0.732 1.00 0.00 H +ATOM 109 C ALA C 2 1.684 -1.610 -0.275 1.00 0.00 C +ATOM 110 O ALA C 2 0.715 -2.036 0.364 1.00 0.00 O +ATOM 111 N CYS C 3 1.640 -0.303 -0.642 1.00 0.00 N +ATOM 112 H CYS C 3 2.396 0.119 -1.164 1.00 0.00 H +ATOM 113 CA CYS C 3 0.736 0.709 -0.070 1.00 0.00 C +ATOM 114 HA CYS C 3 -0.284 0.431 -0.404 1.00 0.00 H +ATOM 115 CB CYS C 3 0.941 2.206 -0.559 1.00 0.00 C +ATOM 116 HB2 CYS C 3 1.981 2.365 -0.742 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.519 2.834 0.188 1.00 0.00 H +ATOM 118 SG CYS C 3 0.092 2.788 -2.071 1.00 0.00 S +ATOM 119 C CYS C 3 0.873 0.738 1.427 1.00 0.00 C +ATOM 120 O CYS C 3 -0.103 0.926 2.072 1.00 0.00 O +ATOM 121 N ALA C 4 1.992 0.451 2.034 1.00 0.00 N +ATOM 122 H ALA C 4 2.849 0.079 1.565 1.00 0.00 H +ATOM 123 CA ALA C 4 2.328 1.239 3.262 1.00 0.00 C +ATOM 124 HA ALA C 4 1.514 1.647 3.823 1.00 0.00 H +ATOM 125 CB ALA C 4 3.197 0.236 4.152 1.00 0.00 C +ATOM 126 HB1 ALA C 4 3.905 -0.397 3.622 1.00 0.00 H +ATOM 127 HB2 ALA C 4 3.817 0.772 4.927 1.00 0.00 H +ATOM 128 HB3 ALA C 4 2.504 -0.454 4.680 1.00 0.00 H +ATOM 129 C ALA C 4 3.173 2.383 2.697 1.00 0.00 C +ATOM 130 O ALA C 4 2.603 3.480 2.544 1.00 0.00 O +ATOM 131 N ALA C 5 4.353 2.097 2.137 1.00 0.00 N +ATOM 132 H ALA C 5 4.830 1.341 2.544 1.00 0.00 H +ATOM 133 CA ALA C 5 4.607 2.323 0.689 1.00 0.00 C +ATOM 134 HA ALA C 5 3.938 3.033 0.193 1.00 0.00 H +ATOM 135 CB ALA C 5 6.118 2.770 0.507 1.00 0.00 C +ATOM 136 HB1 ALA C 5 6.757 2.027 1.050 1.00 0.00 H +ATOM 137 HB2 ALA C 5 6.577 2.728 -0.526 1.00 0.00 H +ATOM 138 HB3 ALA C 5 6.266 3.806 0.871 1.00 0.00 H +ATOM 139 C ALA C 5 4.399 1.079 -0.123 1.00 0.00 C +ATOM 140 O ALA C 5 4.449 0.009 0.473 1.00 0.00 O +ATOM 141 OXT ALA C 5 3.956 1.135 -1.292 1.00 0.00 O TER 142 ALA C 5 ENDMDL MODEL 3 -ATOM 1 N CYS A 1 2.858 0.814 0.165 1.00 0.00 N -ATOM 2 H CYS A 1 2.487 0.484 1.029 1.00 0.00 H -ATOM 3 H2 CYS A 1 2.010 0.849 -0.369 1.00 0.00 H -ATOM 4 H3 CYS A 1 3.433 0.116 -0.300 1.00 0.00 H -ATOM 5 CA CYS A 1 3.337 2.193 0.348 1.00 0.00 C -ATOM 6 HA CYS A 1 3.690 2.540 -0.601 1.00 0.00 H -ATOM 7 CB CYS A 1 4.616 2.237 1.099 1.00 0.00 C -ATOM 8 HB2 CYS A 1 5.362 1.663 0.524 1.00 0.00 H -ATOM 9 HB3 CYS A 1 4.910 3.385 0.969 1.00 0.00 H -ATOM 10 SG CYS A 1 4.740 2.036 2.898 1.00 0.00 S -ATOM 11 C CYS A 1 2.254 3.175 0.910 1.00 0.00 C -ATOM 12 O CYS A 1 2.172 3.259 2.114 1.00 0.00 O -ATOM 13 N ALA A 2 1.661 4.133 0.098 1.00 0.00 N -ATOM 14 H ALA A 2 0.984 4.625 0.634 1.00 0.00 H -ATOM 15 CA ALA A 2 1.544 4.242 -1.385 1.00 0.00 C -ATOM 16 HA ALA A 2 0.641 4.823 -1.697 1.00 0.00 H -ATOM 17 CB ALA A 2 2.730 4.905 -1.931 1.00 0.00 C -ATOM 18 HB1 ALA A 2 3.633 4.468 -1.431 1.00 0.00 H -ATOM 19 HB2 ALA A 2 2.818 4.619 -2.952 1.00 0.00 H -ATOM 20 HB3 ALA A 2 2.602 6.027 -1.785 1.00 0.00 H -ATOM 21 C ALA A 2 1.235 2.832 -1.934 1.00 0.00 C -ATOM 22 O ALA A 2 2.240 2.139 -2.275 1.00 0.00 O -ATOM 23 N CYS A 3 -0.004 2.366 -1.922 1.00 0.00 N -ATOM 24 H CYS A 3 -0.794 2.941 -1.640 1.00 0.00 H -ATOM 25 CA CYS A 3 -0.198 0.906 -1.738 1.00 0.00 C -ATOM 26 HA CYS A 3 0.716 0.391 -1.964 1.00 0.00 H -ATOM 27 CB CYS A 3 -1.249 0.489 -2.698 1.00 0.00 C -ATOM 28 HB2 CYS A 3 -1.012 0.893 -3.705 1.00 0.00 H -ATOM 29 HB3 CYS A 3 -2.256 0.934 -2.423 1.00 0.00 H -ATOM 30 SG CYS A 3 -1.726 -1.267 -2.810 1.00 0.00 S -ATOM 31 C CYS A 3 -0.511 0.727 -0.186 1.00 0.00 C -ATOM 32 O CYS A 3 -1.336 -0.147 0.201 1.00 0.00 O -ATOM 33 OXT CYS A 3 0.416 1.151 0.537 1.00 0.00 O +ATOM 1 N CYS A 1 -4.195 -3.007 -3.984 1.00 0.00 N +ATOM 2 H CYS A 1 -4.669 -3.688 -3.427 1.00 0.00 H +ATOM 3 H2 CYS A 1 -3.190 -3.086 -3.889 1.00 0.00 H +ATOM 4 H3 CYS A 1 -4.463 -3.105 -4.941 1.00 0.00 H +ATOM 5 CA CYS A 1 -4.712 -1.717 -3.508 1.00 0.00 C +ATOM 6 HA CYS A 1 -5.743 -1.876 -3.408 1.00 0.00 H +ATOM 7 CB CYS A 1 -4.507 -0.579 -4.519 1.00 0.00 C +ATOM 8 HB2 CYS A 1 -5.094 -0.776 -5.440 1.00 0.00 H +ATOM 9 HB3 CYS A 1 -3.501 -0.574 -4.835 1.00 0.00 H +ATOM 10 SG CYS A 1 -4.998 1.007 -3.820 1.00 0.00 S +ATOM 11 C CYS A 1 -4.187 -1.539 -2.073 1.00 0.00 C +ATOM 12 O CYS A 1 -5.045 -1.413 -1.235 1.00 0.00 O +ATOM 13 N ALA A 2 -2.931 -1.573 -1.689 1.00 0.00 N +ATOM 14 H ALA A 2 -2.979 -1.486 -0.697 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.667 -1.910 -2.258 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.018 -1.392 -1.510 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.297 -3.421 -2.162 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.029 -3.988 -2.680 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.321 -3.525 -2.615 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.251 -3.734 -1.129 1.00 0.00 H +ATOM 21 C ALA A 2 -1.318 -1.346 -3.667 1.00 0.00 C +ATOM 22 O ALA A 2 -1.726 -1.992 -4.655 1.00 0.00 O +ATOM 23 N CYS A 3 -0.717 -0.173 -3.727 1.00 0.00 N +ATOM 24 H CYS A 3 -0.440 0.200 -2.834 1.00 0.00 H +ATOM 25 CA CYS A 3 0.134 0.289 -4.867 1.00 0.00 C +ATOM 26 HA CYS A 3 -0.384 0.034 -5.827 1.00 0.00 H +ATOM 27 CB CYS A 3 0.335 1.820 -4.813 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.646 2.305 -4.938 1.00 0.00 H +ATOM 29 HB3 CYS A 3 0.955 2.030 -5.680 1.00 0.00 H +ATOM 30 SG CYS A 3 1.352 2.493 -3.448 1.00 0.00 S +ATOM 31 C CYS A 3 1.433 -0.532 -4.853 1.00 0.00 C +ATOM 32 O CYS A 3 1.476 -1.478 -4.061 1.00 0.00 O +ATOM 33 OXT CYS A 3 2.474 -0.148 -5.380 1.00 0.00 O TER 34 CYS A 3 -ATOM 35 N ALA B 1 -3.975 -0.111 -0.168 1.00 0.00 N -ATOM 36 H ALA B 1 -4.172 -0.896 -0.815 1.00 0.00 H -ATOM 37 H2 ALA B 1 -3.032 0.103 -0.408 1.00 0.00 H -ATOM 38 H3 ALA B 1 -4.617 0.689 -0.276 1.00 0.00 H -ATOM 39 CA ALA B 1 -3.946 -0.495 1.304 1.00 0.00 C -ATOM 40 HA ALA B 1 -3.544 0.317 1.736 1.00 0.00 H -ATOM 41 CB ALA B 1 -5.393 -0.683 1.871 1.00 0.00 C -ATOM 42 HB1 ALA B 1 -5.687 0.259 2.089 1.00 0.00 H -ATOM 43 HB2 ALA B 1 -5.328 -1.210 2.793 1.00 0.00 H -ATOM 44 HB3 ALA B 1 -6.241 -1.170 1.228 1.00 0.00 H -ATOM 45 C ALA B 1 -3.172 -1.832 1.520 1.00 0.00 C -ATOM 46 O ALA B 1 -3.383 -2.699 0.636 1.00 0.00 O -ATOM 47 N ALA B 2 -2.414 -1.918 2.624 1.00 0.00 N -ATOM 48 H ALA B 2 -2.106 -2.802 2.964 1.00 0.00 H -ATOM 49 CA ALA B 2 -1.695 -0.828 3.277 1.00 0.00 C -ATOM 50 HA ALA B 2 -1.393 -0.060 2.520 1.00 0.00 H -ATOM 51 CB ALA B 2 -2.672 -0.078 4.300 1.00 0.00 C -ATOM 52 HB1 ALA B 2 -2.023 0.423 5.046 1.00 0.00 H -ATOM 53 HB2 ALA B 2 -3.304 0.674 3.731 1.00 0.00 H -ATOM 54 HB3 ALA B 2 -3.242 -0.842 4.909 1.00 0.00 H -ATOM 55 C ALA B 2 -0.435 -1.359 3.923 1.00 0.00 C -ATOM 56 O ALA B 2 -0.336 -2.544 4.231 1.00 0.00 O -ATOM 57 N CYS B 3 0.600 -0.582 4.137 1.00 0.00 N -ATOM 58 H CYS B 3 1.414 -0.957 4.568 1.00 0.00 H -ATOM 59 CA CYS B 3 0.876 0.751 3.576 1.00 0.00 C -ATOM 60 HA CYS B 3 0.914 0.708 2.448 1.00 0.00 H -ATOM 61 CB CYS B 3 2.225 1.132 4.203 1.00 0.00 C -ATOM 62 HB2 CYS B 3 2.177 0.850 5.233 1.00 0.00 H -ATOM 63 HB3 CYS B 3 2.311 2.252 4.256 1.00 0.00 H -ATOM 64 SG CYS B 3 3.657 0.349 3.415 1.00 0.00 S -ATOM 65 C CYS B 3 -0.092 1.915 3.919 1.00 0.00 C -ATOM 66 O CYS B 3 -0.301 2.229 5.056 1.00 0.00 O -ATOM 67 N ALA B 4 -0.404 2.678 2.924 1.00 0.00 N -ATOM 68 H ALA B 4 -0.075 2.397 2.015 1.00 0.00 H -ATOM 69 CA ALA B 4 -1.235 3.913 2.971 1.00 0.00 C -ATOM 70 HA ALA B 4 -2.110 3.846 3.642 1.00 0.00 H -ATOM 71 CB ALA B 4 -0.312 5.104 3.358 1.00 0.00 C -ATOM 72 HB1 ALA B 4 0.205 5.626 2.494 1.00 0.00 H -ATOM 73 HB2 ALA B 4 -0.954 5.895 3.743 1.00 0.00 H -ATOM 74 HB3 ALA B 4 0.346 4.773 4.198 1.00 0.00 H -ATOM 75 C ALA B 4 -1.788 4.129 1.612 1.00 0.00 C -ATOM 76 O ALA B 4 -1.104 4.026 0.618 1.00 0.00 O -ATOM 77 N ALA B 5 -3.115 4.424 1.451 1.00 0.00 N -ATOM 78 H ALA B 5 -3.585 4.525 2.374 1.00 0.00 H -ATOM 79 CA ALA B 5 -3.905 4.417 0.239 1.00 0.00 C -ATOM 80 HA ALA B 5 -4.866 4.967 0.432 1.00 0.00 H -ATOM 81 CB ALA B 5 -3.272 5.302 -0.848 1.00 0.00 C -ATOM 82 HB1 ALA B 5 -2.467 4.661 -1.264 1.00 0.00 H -ATOM 83 HB2 ALA B 5 -4.014 5.482 -1.646 1.00 0.00 H -ATOM 84 HB3 ALA B 5 -2.852 6.242 -0.436 1.00 0.00 H -ATOM 85 C ALA B 5 -4.249 2.943 -0.185 1.00 0.00 C -ATOM 86 O ALA B 5 -4.932 2.240 0.681 1.00 0.00 O -ATOM 87 OXT ALA B 5 -3.830 2.469 -1.271 1.00 0.00 O +ATOM 35 N ALA B 1 -0.353 -1.698 3.156 1.00 0.00 N +ATOM 36 H ALA B 1 -0.725 -1.228 4.003 1.00 0.00 H +ATOM 37 H2 ALA B 1 -0.283 -1.052 2.395 1.00 0.00 H +ATOM 38 H3 ALA B 1 0.549 -1.901 3.571 1.00 0.00 H +ATOM 39 CA ALA B 1 -1.196 -2.926 2.820 1.00 0.00 C +ATOM 40 HA ALA B 1 -0.629 -3.509 2.097 1.00 0.00 H +ATOM 41 CB ALA B 1 -1.499 -3.799 4.078 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -2.485 -3.522 4.504 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -1.597 -4.851 3.745 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -0.710 -3.707 4.831 1.00 0.00 H +ATOM 45 C ALA B 1 -2.534 -2.437 2.148 1.00 0.00 C +ATOM 46 O ALA B 1 -2.796 -2.923 1.061 1.00 0.00 O +ATOM 47 N ALA B 2 -3.311 -1.523 2.757 1.00 0.00 N +ATOM 48 H ALA B 2 -3.090 -1.232 3.717 1.00 0.00 H +ATOM 49 CA ALA B 2 -4.249 -0.640 2.066 1.00 0.00 C +ATOM 50 HA ALA B 2 -4.991 -1.257 1.615 1.00 0.00 H +ATOM 51 CB ALA B 2 -4.979 0.052 3.222 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -4.266 0.761 3.600 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -5.827 0.662 2.877 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -5.344 -0.672 3.943 1.00 0.00 H +ATOM 55 C ALA B 2 -3.646 0.378 1.087 1.00 0.00 C +ATOM 56 O ALA B 2 -2.512 0.066 0.680 1.00 0.00 O +ATOM 57 N CYS B 3 -4.323 1.484 0.793 1.00 0.00 N +ATOM 58 H CYS B 3 -5.195 1.568 1.196 1.00 0.00 H +ATOM 59 CA CYS B 3 -3.739 2.658 0.087 1.00 0.00 C +ATOM 60 HA CYS B 3 -2.702 2.552 -0.112 1.00 0.00 H +ATOM 61 CB CYS B 3 -4.392 2.587 -1.304 1.00 0.00 C +ATOM 62 HB2 CYS B 3 -5.460 2.342 -1.129 1.00 0.00 H +ATOM 63 HB3 CYS B 3 -4.429 3.585 -1.695 1.00 0.00 H +ATOM 64 SG CYS B 3 -3.525 1.500 -2.470 1.00 0.00 S +ATOM 65 C CYS B 3 -4.142 3.937 0.864 1.00 0.00 C +ATOM 66 O CYS B 3 -5.186 4.539 0.614 1.00 0.00 O +ATOM 67 N ALA B 4 -3.324 4.354 1.821 1.00 0.00 N +ATOM 68 H ALA B 4 -3.577 5.166 2.274 1.00 0.00 H +ATOM 69 CA ALA B 4 -2.032 3.769 2.087 1.00 0.00 C +ATOM 70 HA ALA B 4 -1.814 2.785 1.717 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.910 4.668 1.534 1.00 0.00 C +ATOM 72 HB1 ALA B 4 -0.838 5.515 2.169 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -0.056 4.028 1.597 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -1.161 4.785 0.496 1.00 0.00 H +ATOM 75 C ALA B 4 -1.922 3.571 3.626 1.00 0.00 C +ATOM 76 O ALA B 4 -2.032 4.559 4.343 1.00 0.00 O +ATOM 77 N ALA B 5 -1.914 2.352 4.061 1.00 0.00 N +ATOM 78 H ALA B 5 -1.743 1.685 3.274 1.00 0.00 H +ATOM 79 CA ALA B 5 -1.625 1.761 5.372 1.00 0.00 C +ATOM 80 HA ALA B 5 -0.806 2.383 5.787 1.00 0.00 H +ATOM 81 CB ALA B 5 -2.838 2.094 6.274 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -3.729 1.490 6.085 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -2.588 1.820 7.276 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.023 3.107 6.218 1.00 0.00 H +ATOM 85 C ALA B 5 -1.228 0.315 5.335 1.00 0.00 C +ATOM 86 O ALA B 5 -2.117 -0.555 5.217 1.00 0.00 O +ATOM 87 OXT ALA B 5 0.010 0.117 5.074 1.00 0.00 O TER 88 ALA B 5 -ATOM 89 N ALA C 1 -0.889 -5.718 -3.349 1.00 0.00 N -ATOM 90 H ALA C 1 0.059 -5.501 -3.013 1.00 0.00 H -ATOM 91 H2 ALA C 1 -1.082 -5.208 -4.179 1.00 0.00 H -ATOM 92 H3 ALA C 1 -0.921 -6.719 -3.369 1.00 0.00 H -ATOM 93 CA ALA C 1 -1.692 -5.179 -2.216 1.00 0.00 C -ATOM 94 HA ALA C 1 -1.426 -4.199 -2.062 1.00 0.00 H -ATOM 95 CB ALA C 1 -3.231 -5.161 -2.458 1.00 0.00 C -ATOM 96 HB1 ALA C 1 -3.721 -6.090 -2.623 1.00 0.00 H -ATOM 97 HB2 ALA C 1 -3.692 -4.669 -1.577 1.00 0.00 H -ATOM 98 HB3 ALA C 1 -3.345 -4.562 -3.407 1.00 0.00 H -ATOM 99 C ALA C 1 -1.254 -5.918 -0.957 1.00 0.00 C -ATOM 100 O ALA C 1 -0.627 -6.967 -1.073 1.00 0.00 O -ATOM 101 N ALA C 2 -1.262 -5.331 0.280 1.00 0.00 N -ATOM 102 H ALA C 2 -1.818 -4.506 0.388 1.00 0.00 H -ATOM 103 CA ALA C 2 -0.421 -5.654 1.431 1.00 0.00 C -ATOM 104 HA ALA C 2 -0.223 -6.755 1.492 1.00 0.00 H -ATOM 105 CB ALA C 2 -1.184 -5.319 2.721 1.00 0.00 C -ATOM 106 HB1 ALA C 2 -2.146 -5.851 2.728 1.00 0.00 H -ATOM 107 HB2 ALA C 2 -0.596 -5.702 3.581 1.00 0.00 H -ATOM 108 HB3 ALA C 2 -1.221 -4.252 2.966 1.00 0.00 H -ATOM 109 C ALA C 2 1.003 -5.142 1.290 1.00 0.00 C -ATOM 110 O ALA C 2 1.915 -5.920 1.191 1.00 0.00 O -ATOM 111 N CYS C 3 1.024 -3.819 1.080 1.00 0.00 N -ATOM 112 H CYS C 3 0.298 -3.229 1.443 1.00 0.00 H -ATOM 113 CA CYS C 3 1.331 -3.449 -0.290 1.00 0.00 C -ATOM 114 HA CYS C 3 1.256 -4.348 -0.924 1.00 0.00 H -ATOM 115 CB CYS C 3 0.336 -2.378 -0.795 1.00 0.00 C -ATOM 116 HB2 CYS C 3 -0.680 -2.439 -0.263 1.00 0.00 H -ATOM 117 HB3 CYS C 3 0.650 -1.357 -0.532 1.00 0.00 H -ATOM 118 SG CYS C 3 0.088 -2.265 -2.564 1.00 0.00 S -ATOM 119 C CYS C 3 2.773 -2.907 -0.558 1.00 0.00 C -ATOM 120 O CYS C 3 3.195 -2.021 0.139 1.00 0.00 O -ATOM 121 N ALA C 4 3.424 -3.348 -1.594 1.00 0.00 N -ATOM 122 H ALA C 4 3.020 -4.132 -2.134 1.00 0.00 H -ATOM 123 CA ALA C 4 4.470 -2.634 -2.370 1.00 0.00 C -ATOM 124 HA ALA C 4 4.821 -1.740 -1.843 1.00 0.00 H -ATOM 125 CB ALA C 4 5.695 -3.565 -2.537 1.00 0.00 C -ATOM 126 HB1 ALA C 4 5.525 -4.479 -3.095 1.00 0.00 H -ATOM 127 HB2 ALA C 4 6.406 -3.044 -3.190 1.00 0.00 H -ATOM 128 HB3 ALA C 4 6.326 -3.641 -1.586 1.00 0.00 H -ATOM 129 C ALA C 4 3.788 -2.266 -3.697 1.00 0.00 C -ATOM 130 O ALA C 4 3.251 -1.235 -3.890 1.00 0.00 O -ATOM 131 N ALA C 5 3.730 -3.313 -4.503 1.00 0.00 N -ATOM 132 H ALA C 5 4.279 -4.191 -4.383 1.00 0.00 H -ATOM 133 CA ALA C 5 2.562 -3.582 -5.406 1.00 0.00 C -ATOM 134 HA ALA C 5 2.062 -2.689 -5.767 1.00 0.00 H -ATOM 135 CB ALA C 5 3.186 -4.151 -6.687 1.00 0.00 C -ATOM 136 HB1 ALA C 5 2.512 -4.567 -7.393 1.00 0.00 H -ATOM 137 HB2 ALA C 5 3.734 -3.256 -7.114 1.00 0.00 H -ATOM 138 HB3 ALA C 5 3.811 -5.052 -6.442 1.00 0.00 H -ATOM 139 C ALA C 5 1.515 -4.500 -4.713 1.00 0.00 C -ATOM 140 O ALA C 5 0.341 -4.446 -5.239 1.00 0.00 O -ATOM 141 OXT ALA C 5 1.739 -5.037 -3.649 1.00 0.00 O +ATOM 89 N ALA C 1 3.930 -0.812 -3.254 1.00 0.00 N +ATOM 90 H ALA C 1 3.481 -0.599 -2.340 1.00 0.00 H +ATOM 91 H2 ALA C 1 3.216 -0.801 -3.996 1.00 0.00 H +ATOM 92 H3 ALA C 1 4.613 -0.160 -3.509 1.00 0.00 H +ATOM 93 CA ALA C 1 4.582 -2.140 -3.267 1.00 0.00 C +ATOM 94 HA ALA C 1 4.912 -2.277 -4.294 1.00 0.00 H +ATOM 95 CB ALA C 1 5.856 -2.323 -2.454 1.00 0.00 C +ATOM 96 HB1 ALA C 1 6.723 -1.873 -2.982 1.00 0.00 H +ATOM 97 HB2 ALA C 1 5.765 -1.907 -1.451 1.00 0.00 H +ATOM 98 HB3 ALA C 1 6.106 -3.354 -2.301 1.00 0.00 H +ATOM 99 C ALA C 1 3.512 -3.226 -3.048 1.00 0.00 C +ATOM 100 O ALA C 1 3.431 -4.080 -3.920 1.00 0.00 O +ATOM 101 N ALA C 2 2.711 -3.344 -1.994 1.00 0.00 N +ATOM 102 H ALA C 2 1.909 -3.988 -2.135 1.00 0.00 H +ATOM 103 CA ALA C 2 2.838 -2.585 -0.685 1.00 0.00 C +ATOM 104 HA ALA C 2 3.725 -1.925 -0.809 1.00 0.00 H +ATOM 105 CB ALA C 2 3.261 -3.605 0.396 1.00 0.00 C +ATOM 106 HB1 ALA C 2 4.146 -4.126 0.011 1.00 0.00 H +ATOM 107 HB2 ALA C 2 3.488 -3.006 1.266 1.00 0.00 H +ATOM 108 HB3 ALA C 2 2.543 -4.383 0.509 1.00 0.00 H +ATOM 109 C ALA C 2 1.632 -1.717 -0.305 1.00 0.00 C +ATOM 110 O ALA C 2 0.665 -2.195 0.316 1.00 0.00 O +ATOM 111 N CYS C 3 1.732 -0.418 -0.594 1.00 0.00 N +ATOM 112 H CYS C 3 2.590 -0.049 -0.842 1.00 0.00 H +ATOM 113 CA CYS C 3 0.833 0.551 -0.016 1.00 0.00 C +ATOM 114 HA CYS C 3 -0.211 0.364 -0.316 1.00 0.00 H +ATOM 115 CB CYS C 3 1.156 1.970 -0.610 1.00 0.00 C +ATOM 116 HB2 CYS C 3 2.244 2.046 -0.865 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.977 2.714 0.134 1.00 0.00 H +ATOM 118 SG CYS C 3 0.108 2.526 -1.910 1.00 0.00 S +ATOM 119 C CYS C 3 0.808 0.699 1.483 1.00 0.00 C +ATOM 120 O CYS C 3 -0.177 0.966 2.123 1.00 0.00 O +ATOM 121 N ALA C 4 1.924 0.446 2.085 1.00 0.00 N +ATOM 122 H ALA C 4 2.719 0.054 1.556 1.00 0.00 H +ATOM 123 CA ALA C 4 2.391 1.306 3.184 1.00 0.00 C +ATOM 124 HA ALA C 4 1.460 1.753 3.563 1.00 0.00 H +ATOM 125 CB ALA C 4 3.046 0.406 4.326 1.00 0.00 C +ATOM 126 HB1 ALA C 4 3.834 -0.137 3.830 1.00 0.00 H +ATOM 127 HB2 ALA C 4 3.455 0.956 5.146 1.00 0.00 H +ATOM 128 HB3 ALA C 4 2.314 -0.280 4.721 1.00 0.00 H +ATOM 129 C ALA C 4 3.222 2.385 2.541 1.00 0.00 C +ATOM 130 O ALA C 4 2.689 3.451 2.220 1.00 0.00 O +ATOM 131 N ALA C 5 4.428 2.020 2.155 1.00 0.00 N +ATOM 132 H ALA C 5 4.666 1.132 2.550 1.00 0.00 H +ATOM 133 CA ALA C 5 4.765 2.130 0.719 1.00 0.00 C +ATOM 134 HA ALA C 5 4.101 2.826 0.168 1.00 0.00 H +ATOM 135 CB ALA C 5 6.279 2.540 0.655 1.00 0.00 C +ATOM 136 HB1 ALA C 5 6.752 1.980 1.383 1.00 0.00 H +ATOM 137 HB2 ALA C 5 6.719 2.456 -0.289 1.00 0.00 H +ATOM 138 HB3 ALA C 5 6.297 3.540 0.903 1.00 0.00 H +ATOM 139 C ALA C 5 4.615 0.735 0.079 1.00 0.00 C +ATOM 140 O ALA C 5 4.322 -0.273 0.802 1.00 0.00 O +ATOM 141 OXT ALA C 5 4.557 0.677 -1.155 1.00 0.00 O TER 142 ALA C 5 ENDMDL MODEL 4 -ATOM 1 N CYS A 1 2.986 1.110 0.149 1.00 0.00 N -ATOM 2 H CYS A 1 2.437 0.719 0.894 1.00 0.00 H -ATOM 3 H2 CYS A 1 2.318 1.220 -0.610 1.00 0.00 H -ATOM 4 H3 CYS A 1 3.657 0.418 -0.177 1.00 0.00 H -ATOM 5 CA CYS A 1 3.720 2.389 0.510 1.00 0.00 C -ATOM 6 HA CYS A 1 3.977 2.826 -0.471 1.00 0.00 H -ATOM 7 CB CYS A 1 4.952 1.959 1.345 1.00 0.00 C -ATOM 8 HB2 CYS A 1 5.491 1.098 0.833 1.00 0.00 H -ATOM 9 HB3 CYS A 1 5.699 2.805 1.341 1.00 0.00 H -ATOM 10 SG CYS A 1 4.795 1.661 3.189 1.00 0.00 S -ATOM 11 C CYS A 1 2.837 3.496 1.172 1.00 0.00 C -ATOM 12 O CYS A 1 2.694 3.519 2.368 1.00 0.00 O -ATOM 13 N ALA A 2 2.053 4.328 0.476 1.00 0.00 N -ATOM 14 H ALA A 2 1.437 4.735 1.138 1.00 0.00 H -ATOM 15 CA ALA A 2 1.867 4.612 -0.941 1.00 0.00 C -ATOM 16 HA ALA A 2 1.052 5.357 -1.084 1.00 0.00 H -ATOM 17 CB ALA A 2 3.053 5.302 -1.603 1.00 0.00 C -ATOM 18 HB1 ALA A 2 3.918 4.638 -1.499 1.00 0.00 H -ATOM 19 HB2 ALA A 2 2.892 5.415 -2.718 1.00 0.00 H -ATOM 20 HB3 ALA A 2 3.323 6.284 -1.126 1.00 0.00 H -ATOM 21 C ALA A 2 1.423 3.303 -1.769 1.00 0.00 C -ATOM 22 O ALA A 2 2.307 2.618 -2.288 1.00 0.00 O -ATOM 23 N CYS A 3 0.137 2.856 -1.539 1.00 0.00 N -ATOM 24 H CYS A 3 -0.449 3.469 -0.942 1.00 0.00 H -ATOM 25 CA CYS A 3 -0.091 1.416 -1.472 1.00 0.00 C -ATOM 26 HA CYS A 3 0.801 0.947 -1.809 1.00 0.00 H -ATOM 27 CB CYS A 3 -1.227 0.988 -2.435 1.00 0.00 C -ATOM 28 HB2 CYS A 3 -0.980 1.477 -3.365 1.00 0.00 H -ATOM 29 HB3 CYS A 3 -2.176 1.435 -2.096 1.00 0.00 H -ATOM 30 SG CYS A 3 -1.498 -0.790 -2.816 1.00 0.00 S -ATOM 31 C CYS A 3 -0.232 0.896 -0.012 1.00 0.00 C -ATOM 32 O CYS A 3 -1.011 -0.057 0.311 1.00 0.00 O -ATOM 33 OXT CYS A 3 0.562 1.328 0.851 1.00 0.00 O +ATOM 1 N CYS A 1 -4.271 -2.905 -4.225 1.00 0.00 N +ATOM 2 H CYS A 1 -3.808 -3.330 -3.429 1.00 0.00 H +ATOM 3 H2 CYS A 1 -3.513 -2.677 -4.920 1.00 0.00 H +ATOM 4 H3 CYS A 1 -5.034 -3.461 -4.575 1.00 0.00 H +ATOM 5 CA CYS A 1 -4.772 -1.626 -3.713 1.00 0.00 C +ATOM 6 HA CYS A 1 -5.869 -1.720 -3.745 1.00 0.00 H +ATOM 7 CB CYS A 1 -4.445 -0.457 -4.692 1.00 0.00 C +ATOM 8 HB2 CYS A 1 -4.965 -0.645 -5.606 1.00 0.00 H +ATOM 9 HB3 CYS A 1 -3.424 -0.371 -4.866 1.00 0.00 H +ATOM 10 SG CYS A 1 -4.984 1.134 -4.053 1.00 0.00 S +ATOM 11 C CYS A 1 -4.398 -1.382 -2.245 1.00 0.00 C +ATOM 12 O CYS A 1 -5.347 -1.130 -1.471 1.00 0.00 O +ATOM 13 N ALA A 2 -3.123 -1.463 -1.735 1.00 0.00 N +ATOM 14 H ALA A 2 -2.978 -1.133 -0.774 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.786 -1.852 -2.220 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.065 -1.421 -1.567 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.501 -3.313 -2.066 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.135 -3.897 -2.682 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.462 -3.425 -2.321 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.560 -3.736 -1.073 1.00 0.00 H +ATOM 21 C ALA A 2 -1.406 -1.367 -3.618 1.00 0.00 C +ATOM 22 O ALA A 2 -1.701 -2.103 -4.566 1.00 0.00 O +ATOM 23 N CYS A 3 -0.847 -0.210 -3.771 1.00 0.00 N +ATOM 24 H CYS A 3 -0.899 0.432 -2.965 1.00 0.00 H +ATOM 25 CA CYS A 3 0.055 0.125 -4.918 1.00 0.00 C +ATOM 26 HA CYS A 3 -0.389 -0.364 -5.753 1.00 0.00 H +ATOM 27 CB CYS A 3 0.176 1.650 -5.010 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.828 2.107 -4.992 1.00 0.00 H +ATOM 29 HB3 CYS A 3 0.761 1.951 -5.874 1.00 0.00 H +ATOM 30 SG CYS A 3 1.104 2.431 -3.612 1.00 0.00 S +ATOM 31 C CYS A 3 1.384 -0.672 -4.698 1.00 0.00 C +ATOM 32 O CYS A 3 1.477 -1.471 -3.782 1.00 0.00 O +ATOM 33 OXT CYS A 3 2.348 -0.284 -5.350 1.00 0.00 O TER 34 CYS A 3 -ATOM 35 N ALA B 1 -3.555 -0.253 -0.477 1.00 0.00 N -ATOM 36 H ALA B 1 -3.864 -1.009 -1.140 1.00 0.00 H -ATOM 37 H2 ALA B 1 -2.528 -0.111 -0.519 1.00 0.00 H -ATOM 38 H3 ALA B 1 -4.034 0.607 -0.629 1.00 0.00 H -ATOM 39 CA ALA B 1 -3.828 -0.825 0.825 1.00 0.00 C -ATOM 40 HA ALA B 1 -3.397 -0.106 1.506 1.00 0.00 H -ATOM 41 CB ALA B 1 -5.322 -1.030 1.091 1.00 0.00 C -ATOM 42 HB1 ALA B 1 -5.905 -0.184 0.751 1.00 0.00 H -ATOM 43 HB2 ALA B 1 -5.457 -1.230 2.172 1.00 0.00 H -ATOM 44 HB3 ALA B 1 -5.688 -1.888 0.461 1.00 0.00 H -ATOM 45 C ALA B 1 -3.107 -2.153 1.089 1.00 0.00 C -ATOM 46 O ALA B 1 -3.099 -3.026 0.174 1.00 0.00 O -ATOM 47 N ALA B 2 -2.401 -2.327 2.207 1.00 0.00 N -ATOM 48 H ALA B 2 -2.053 -3.249 2.427 1.00 0.00 H -ATOM 49 CA ALA B 2 -1.991 -1.245 3.150 1.00 0.00 C -ATOM 50 HA ALA B 2 -1.723 -0.397 2.469 1.00 0.00 H -ATOM 51 CB ALA B 2 -3.153 -0.740 4.032 1.00 0.00 C -ATOM 52 HB1 ALA B 2 -2.731 0.098 4.578 1.00 0.00 H -ATOM 53 HB2 ALA B 2 -3.996 -0.440 3.540 1.00 0.00 H -ATOM 54 HB3 ALA B 2 -3.272 -1.540 4.795 1.00 0.00 H -ATOM 55 C ALA B 2 -0.801 -1.676 4.048 1.00 0.00 C -ATOM 56 O ALA B 2 -0.986 -2.742 4.641 1.00 0.00 O -ATOM 57 N CYS B 3 0.281 -0.996 4.409 1.00 0.00 N -ATOM 58 H CYS B 3 1.057 -1.455 4.886 1.00 0.00 H -ATOM 59 CA CYS B 3 0.632 0.265 3.827 1.00 0.00 C -ATOM 60 HA CYS B 3 0.623 0.032 2.760 1.00 0.00 H -ATOM 61 CB CYS B 3 2.085 0.622 4.236 1.00 0.00 C -ATOM 62 HB2 CYS B 3 2.189 0.555 5.319 1.00 0.00 H -ATOM 63 HB3 CYS B 3 2.060 1.641 3.897 1.00 0.00 H -ATOM 64 SG CYS B 3 3.579 -0.016 3.394 1.00 0.00 S -ATOM 65 C CYS B 3 -0.298 1.467 4.139 1.00 0.00 C -ATOM 66 O CYS B 3 -0.701 1.621 5.294 1.00 0.00 O -ATOM 67 N ALA B 4 -0.337 2.381 3.129 1.00 0.00 N -ATOM 68 H ALA B 4 0.213 2.181 2.300 1.00 0.00 H -ATOM 69 CA ALA B 4 -1.252 3.562 3.106 1.00 0.00 C -ATOM 70 HA ALA B 4 -2.193 3.313 3.542 1.00 0.00 H -ATOM 71 CB ALA B 4 -0.715 4.666 3.978 1.00 0.00 C -ATOM 72 HB1 ALA B 4 0.275 4.930 3.562 1.00 0.00 H -ATOM 73 HB2 ALA B 4 -1.471 5.509 3.895 1.00 0.00 H -ATOM 74 HB3 ALA B 4 -0.656 4.355 4.993 1.00 0.00 H -ATOM 75 C ALA B 4 -1.615 4.143 1.707 1.00 0.00 C -ATOM 76 O ALA B 4 -0.847 4.149 0.743 1.00 0.00 O -ATOM 77 N ALA B 5 -2.923 4.422 1.564 1.00 0.00 N -ATOM 78 H ALA B 5 -3.446 4.572 2.422 1.00 0.00 H -ATOM 79 CA ALA B 5 -3.827 4.204 0.361 1.00 0.00 C -ATOM 80 HA ALA B 5 -4.783 4.626 0.591 1.00 0.00 H -ATOM 81 CB ALA B 5 -3.152 4.879 -0.833 1.00 0.00 C -ATOM 82 HB1 ALA B 5 -2.434 4.107 -1.121 1.00 0.00 H -ATOM 83 HB2 ALA B 5 -3.759 5.116 -1.724 1.00 0.00 H -ATOM 84 HB3 ALA B 5 -2.696 5.850 -0.509 1.00 0.00 H -ATOM 85 C ALA B 5 -4.120 2.726 0.050 1.00 0.00 C -ATOM 86 O ALA B 5 -4.365 1.961 1.014 1.00 0.00 O -ATOM 87 OXT ALA B 5 -4.282 2.258 -1.123 1.00 0.00 O +ATOM 35 N ALA B 1 -0.279 -1.775 3.197 1.00 0.00 N +ATOM 36 H ALA B 1 -0.547 -1.381 4.061 1.00 0.00 H +ATOM 37 H2 ALA B 1 -0.357 -0.968 2.642 1.00 0.00 H +ATOM 38 H3 ALA B 1 0.674 -2.105 3.111 1.00 0.00 H +ATOM 39 CA ALA B 1 -1.295 -2.787 2.781 1.00 0.00 C +ATOM 40 HA ALA B 1 -0.760 -3.314 1.955 1.00 0.00 H +ATOM 41 CB ALA B 1 -1.548 -3.705 3.952 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -1.581 -3.031 4.830 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -2.504 -4.178 3.680 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -0.777 -4.427 3.966 1.00 0.00 H +ATOM 45 C ALA B 1 -2.537 -2.262 2.096 1.00 0.00 C +ATOM 46 O ALA B 1 -2.889 -2.724 1.040 1.00 0.00 O +ATOM 47 N ALA B 2 -3.343 -1.392 2.681 1.00 0.00 N +ATOM 48 H ALA B 2 -3.120 -1.120 3.639 1.00 0.00 H +ATOM 49 CA ALA B 2 -4.325 -0.522 1.968 1.00 0.00 C +ATOM 50 HA ALA B 2 -5.017 -1.150 1.401 1.00 0.00 H +ATOM 51 CB ALA B 2 -5.134 0.171 3.111 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -4.609 0.811 3.804 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -6.036 0.697 2.698 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -5.419 -0.590 3.813 1.00 0.00 H +ATOM 55 C ALA B 2 -3.674 0.391 1.004 1.00 0.00 C +ATOM 56 O ALA B 2 -2.512 0.207 0.595 1.00 0.00 O +ATOM 57 N CYS B 3 -4.400 1.408 0.588 1.00 0.00 N +ATOM 58 H CYS B 3 -5.215 1.492 1.122 1.00 0.00 H +ATOM 59 CA CYS B 3 -3.836 2.545 -0.024 1.00 0.00 C +ATOM 60 HA CYS B 3 -2.822 2.489 -0.160 1.00 0.00 H +ATOM 61 CB CYS B 3 -4.418 2.679 -1.455 1.00 0.00 C +ATOM 62 HB2 CYS B 3 -5.504 2.505 -1.462 1.00 0.00 H +ATOM 63 HB3 CYS B 3 -4.368 3.672 -1.815 1.00 0.00 H +ATOM 64 SG CYS B 3 -3.565 1.736 -2.743 1.00 0.00 S +ATOM 65 C CYS B 3 -4.142 3.772 0.840 1.00 0.00 C +ATOM 66 O CYS B 3 -5.274 4.275 0.737 1.00 0.00 O +ATOM 67 N ALA B 4 -3.309 4.321 1.702 1.00 0.00 N +ATOM 68 H ALA B 4 -3.661 5.018 2.287 1.00 0.00 H +ATOM 69 CA ALA B 4 -2.089 3.755 2.255 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.014 2.758 1.818 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.892 4.630 1.778 1.00 0.00 C +ATOM 72 HB1 ALA B 4 -0.792 5.568 2.360 1.00 0.00 H +ATOM 73 HB2 ALA B 4 0.085 4.154 1.982 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.809 4.750 0.684 1.00 0.00 H +ATOM 75 C ALA B 4 -2.155 3.573 3.810 1.00 0.00 C +ATOM 76 O ALA B 4 -2.329 4.590 4.555 1.00 0.00 O +ATOM 77 N ALA B 5 -1.877 2.334 4.248 1.00 0.00 N +ATOM 78 H ALA B 5 -1.756 1.609 3.528 1.00 0.00 H +ATOM 79 CA ALA B 5 -1.654 1.722 5.538 1.00 0.00 C +ATOM 80 HA ALA B 5 -0.817 2.238 6.010 1.00 0.00 H +ATOM 81 CB ALA B 5 -2.890 1.904 6.464 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -3.824 1.344 5.976 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -2.676 1.282 7.374 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -3.168 2.935 6.780 1.00 0.00 H +ATOM 85 C ALA B 5 -1.286 0.185 5.393 1.00 0.00 C +ATOM 86 O ALA B 5 -2.223 -0.546 4.970 1.00 0.00 O +ATOM 87 OXT ALA B 5 -0.120 -0.173 5.414 1.00 0.00 O TER 88 ALA B 5 -ATOM 89 N ALA C 1 -1.312 -5.193 -3.742 1.00 0.00 N -ATOM 90 H ALA C 1 -0.319 -5.205 -3.677 1.00 0.00 H -ATOM 91 H2 ALA C 1 -1.479 -4.403 -4.356 1.00 0.00 H -ATOM 92 H3 ALA C 1 -1.647 -5.994 -4.083 1.00 0.00 H -ATOM 93 CA ALA C 1 -1.847 -4.928 -2.367 1.00 0.00 C -ATOM 94 HA ALA C 1 -1.560 -3.893 -2.069 1.00 0.00 H -ATOM 95 CB ALA C 1 -3.383 -5.052 -2.502 1.00 0.00 C -ATOM 96 HB1 ALA C 1 -3.525 -6.037 -2.840 1.00 0.00 H -ATOM 97 HB2 ALA C 1 -3.840 -5.012 -1.518 1.00 0.00 H -ATOM 98 HB3 ALA C 1 -3.719 -4.347 -3.286 1.00 0.00 H -ATOM 99 C ALA C 1 -1.279 -5.888 -1.290 1.00 0.00 C -ATOM 100 O ALA C 1 -0.815 -6.989 -1.537 1.00 0.00 O -ATOM 101 N ALA C 2 -1.465 -5.481 -0.013 1.00 0.00 N -ATOM 102 H ALA C 2 -2.122 -4.679 0.192 1.00 0.00 H -ATOM 103 CA ALA C 2 -0.500 -5.818 1.142 1.00 0.00 C -ATOM 104 HA ALA C 2 -0.301 -6.873 1.018 1.00 0.00 H -ATOM 105 CB ALA C 2 -1.117 -5.726 2.533 1.00 0.00 C -ATOM 106 HB1 ALA C 2 -1.966 -6.440 2.572 1.00 0.00 H -ATOM 107 HB2 ALA C 2 -0.480 -6.201 3.286 1.00 0.00 H -ATOM 108 HB3 ALA C 2 -1.483 -4.738 2.796 1.00 0.00 H -ATOM 109 C ALA C 2 0.846 -5.125 1.081 1.00 0.00 C -ATOM 110 O ALA C 2 1.914 -5.775 1.092 1.00 0.00 O -ATOM 111 N CYS C 3 0.798 -3.876 0.758 1.00 0.00 N -ATOM 112 H CYS C 3 0.064 -3.392 1.230 1.00 0.00 H -ATOM 113 CA CYS C 3 1.315 -3.394 -0.535 1.00 0.00 C -ATOM 114 HA CYS C 3 1.161 -4.258 -1.163 1.00 0.00 H -ATOM 115 CB CYS C 3 0.372 -2.255 -0.968 1.00 0.00 C -ATOM 116 HB2 CYS C 3 -0.625 -2.670 -0.754 1.00 0.00 H -ATOM 117 HB3 CYS C 3 0.586 -1.328 -0.361 1.00 0.00 H -ATOM 118 SG CYS C 3 0.251 -1.768 -2.707 1.00 0.00 S -ATOM 119 C CYS C 3 2.814 -3.066 -0.515 1.00 0.00 C -ATOM 120 O CYS C 3 3.158 -1.954 -0.232 1.00 0.00 O -ATOM 121 N ALA C 4 3.661 -3.991 -0.968 1.00 0.00 N -ATOM 122 H ALA C 4 3.399 -5.013 -0.855 1.00 0.00 H -ATOM 123 CA ALA C 4 4.821 -3.499 -1.682 1.00 0.00 C -ATOM 124 HA ALA C 4 5.241 -2.625 -1.101 1.00 0.00 H -ATOM 125 CB ALA C 4 5.869 -4.550 -1.777 1.00 0.00 C -ATOM 126 HB1 ALA C 4 5.512 -5.478 -2.323 1.00 0.00 H -ATOM 127 HB2 ALA C 4 6.831 -4.058 -2.109 1.00 0.00 H -ATOM 128 HB3 ALA C 4 6.091 -4.859 -0.779 1.00 0.00 H -ATOM 129 C ALA C 4 4.454 -2.907 -3.044 1.00 0.00 C -ATOM 130 O ALA C 4 4.764 -1.718 -3.306 1.00 0.00 O -ATOM 131 N ALA C 5 3.729 -3.719 -3.803 1.00 0.00 N -ATOM 132 H ALA C 5 3.714 -4.649 -3.489 1.00 0.00 H -ATOM 133 CA ALA C 5 2.769 -3.314 -4.859 1.00 0.00 C -ATOM 134 HA ALA C 5 2.652 -2.248 -4.769 1.00 0.00 H -ATOM 135 CB ALA C 5 3.397 -3.645 -6.258 1.00 0.00 C -ATOM 136 HB1 ALA C 5 2.938 -3.104 -7.042 1.00 0.00 H -ATOM 137 HB2 ALA C 5 4.428 -3.228 -6.311 1.00 0.00 H -ATOM 138 HB3 ALA C 5 3.514 -4.698 -6.536 1.00 0.00 H -ATOM 139 C ALA C 5 1.431 -4.116 -4.527 1.00 0.00 C -ATOM 140 O ALA C 5 0.337 -3.912 -5.193 1.00 0.00 O -ATOM 141 OXT ALA C 5 1.460 -4.926 -3.538 1.00 0.00 O +ATOM 89 N ALA C 1 4.092 -0.777 -3.332 1.00 0.00 N +ATOM 90 H ALA C 1 3.807 -0.383 -2.395 1.00 0.00 H +ATOM 91 H2 ALA C 1 3.298 -0.872 -3.945 1.00 0.00 H +ATOM 92 H3 ALA C 1 4.705 -0.147 -3.836 1.00 0.00 H +ATOM 93 CA ALA C 1 4.702 -2.122 -3.150 1.00 0.00 C +ATOM 94 HA ALA C 1 4.976 -2.397 -4.197 1.00 0.00 H +ATOM 95 CB ALA C 1 5.919 -2.093 -2.327 1.00 0.00 C +ATOM 96 HB1 ALA C 1 6.656 -1.350 -2.798 1.00 0.00 H +ATOM 97 HB2 ALA C 1 5.666 -1.845 -1.278 1.00 0.00 H +ATOM 98 HB3 ALA C 1 6.403 -3.054 -2.280 1.00 0.00 H +ATOM 99 C ALA C 1 3.709 -3.268 -2.774 1.00 0.00 C +ATOM 100 O ALA C 1 3.610 -4.211 -3.578 1.00 0.00 O +ATOM 101 N ALA C 2 2.900 -3.260 -1.686 1.00 0.00 N +ATOM 102 H ALA C 2 2.363 -4.101 -1.569 1.00 0.00 H +ATOM 103 CA ALA C 2 3.018 -2.502 -0.460 1.00 0.00 C +ATOM 104 HA ALA C 2 3.743 -1.705 -0.637 1.00 0.00 H +ATOM 105 CB ALA C 2 3.466 -3.545 0.611 1.00 0.00 C +ATOM 106 HB1 ALA C 2 4.352 -4.141 0.226 1.00 0.00 H +ATOM 107 HB2 ALA C 2 3.687 -3.052 1.622 1.00 0.00 H +ATOM 108 HB3 ALA C 2 2.626 -4.276 0.784 1.00 0.00 H +ATOM 109 C ALA C 2 1.714 -1.693 -0.157 1.00 0.00 C +ATOM 110 O ALA C 2 0.761 -2.273 0.361 1.00 0.00 O +ATOM 111 N CYS C 3 1.712 -0.413 -0.526 1.00 0.00 N +ATOM 112 H CYS C 3 2.511 -0.041 -0.992 1.00 0.00 H +ATOM 113 CA CYS C 3 0.705 0.513 0.021 1.00 0.00 C +ATOM 114 HA CYS C 3 -0.246 0.104 -0.297 1.00 0.00 H +ATOM 115 CB CYS C 3 0.829 1.948 -0.560 1.00 0.00 C +ATOM 116 HB2 CYS C 3 1.901 2.216 -0.763 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.536 2.632 0.233 1.00 0.00 H +ATOM 118 SG CYS C 3 -0.180 2.361 -1.953 1.00 0.00 S +ATOM 119 C CYS C 3 0.838 0.674 1.548 1.00 0.00 C +ATOM 120 O CYS C 3 -0.113 1.016 2.205 1.00 0.00 O +ATOM 121 N ALA C 4 2.022 0.276 2.143 1.00 0.00 N +ATOM 122 H ALA C 4 2.731 -0.078 1.462 1.00 0.00 H +ATOM 123 CA ALA C 4 2.498 1.195 3.170 1.00 0.00 C +ATOM 124 HA ALA C 4 1.704 1.670 3.759 1.00 0.00 H +ATOM 125 CB ALA C 4 3.192 0.322 4.196 1.00 0.00 C +ATOM 126 HB1 ALA C 4 4.034 -0.142 3.681 1.00 0.00 H +ATOM 127 HB2 ALA C 4 3.515 0.957 5.016 1.00 0.00 H +ATOM 128 HB3 ALA C 4 2.456 -0.314 4.642 1.00 0.00 H +ATOM 129 C ALA C 4 3.275 2.324 2.429 1.00 0.00 C +ATOM 130 O ALA C 4 2.637 3.132 1.750 1.00 0.00 O +ATOM 131 N ALA C 5 4.550 2.138 2.254 1.00 0.00 N +ATOM 132 H ALA C 5 4.935 1.477 2.893 1.00 0.00 H +ATOM 133 CA ALA C 5 5.024 2.053 0.824 1.00 0.00 C +ATOM 134 HA ALA C 5 4.502 2.795 0.226 1.00 0.00 H +ATOM 135 CB ALA C 5 6.539 2.259 0.835 1.00 0.00 C +ATOM 136 HB1 ALA C 5 7.026 1.331 1.172 1.00 0.00 H +ATOM 137 HB2 ALA C 5 6.959 2.590 -0.124 1.00 0.00 H +ATOM 138 HB3 ALA C 5 6.800 2.935 1.603 1.00 0.00 H +ATOM 139 C ALA C 5 4.592 0.682 0.259 1.00 0.00 C +ATOM 140 O ALA C 5 4.547 -0.271 1.002 1.00 0.00 O +ATOM 141 OXT ALA C 5 4.276 0.531 -0.932 1.00 0.00 O TER 142 ALA C 5 ENDMDL MODEL 5 -ATOM 1 N CYS A 1 3.169 0.821 0.407 1.00 0.00 N -ATOM 2 H CYS A 1 2.296 0.492 0.860 1.00 0.00 H -ATOM 3 H2 CYS A 1 2.989 0.929 -0.573 1.00 0.00 H -ATOM 4 H3 CYS A 1 3.777 0.036 0.539 1.00 0.00 H -ATOM 5 CA CYS A 1 3.791 2.101 0.925 1.00 0.00 C -ATOM 6 HA CYS A 1 4.296 2.513 0.119 1.00 0.00 H -ATOM 7 CB CYS A 1 4.941 1.766 1.944 1.00 0.00 C -ATOM 8 HB2 CYS A 1 5.579 1.002 1.458 1.00 0.00 H -ATOM 9 HB3 CYS A 1 5.606 2.668 2.122 1.00 0.00 H -ATOM 10 SG CYS A 1 4.489 1.206 3.620 1.00 0.00 S -ATOM 11 C CYS A 1 2.848 3.224 1.522 1.00 0.00 C -ATOM 12 O CYS A 1 2.718 3.284 2.739 1.00 0.00 O -ATOM 13 N ALA A 2 2.230 4.099 0.737 1.00 0.00 N -ATOM 14 H ALA A 2 1.636 4.712 1.324 1.00 0.00 H -ATOM 15 CA ALA A 2 2.155 4.279 -0.720 1.00 0.00 C -ATOM 16 HA ALA A 2 1.352 5.027 -1.055 1.00 0.00 H -ATOM 17 CB ALA A 2 3.512 4.821 -1.176 1.00 0.00 C -ATOM 18 HB1 ALA A 2 4.355 4.222 -0.917 1.00 0.00 H -ATOM 19 HB2 ALA A 2 3.563 4.822 -2.272 1.00 0.00 H -ATOM 20 HB3 ALA A 2 3.654 5.791 -0.668 1.00 0.00 H -ATOM 21 C ALA A 2 1.756 3.038 -1.502 1.00 0.00 C -ATOM 22 O ALA A 2 2.597 2.330 -1.991 1.00 0.00 O -ATOM 23 N CYS A 3 0.487 2.691 -1.414 1.00 0.00 N -ATOM 24 H CYS A 3 -0.102 3.264 -0.904 1.00 0.00 H -ATOM 25 CA CYS A 3 0.008 1.260 -1.480 1.00 0.00 C -ATOM 26 HA CYS A 3 0.781 0.678 -1.800 1.00 0.00 H -ATOM 27 CB CYS A 3 -1.033 1.009 -2.546 1.00 0.00 C -ATOM 28 HB2 CYS A 3 -0.617 1.431 -3.464 1.00 0.00 H -ATOM 29 HB3 CYS A 3 -1.908 1.662 -2.178 1.00 0.00 H -ATOM 30 SG CYS A 3 -1.470 -0.739 -2.770 1.00 0.00 S -ATOM 31 C CYS A 3 -0.278 0.770 -0.033 1.00 0.00 C -ATOM 32 O CYS A 3 -1.214 0.051 0.246 1.00 0.00 O -ATOM 33 OXT CYS A 3 0.598 1.107 0.825 1.00 0.00 O +ATOM 1 N CYS A 1 -4.402 -2.679 -4.233 1.00 0.00 N +ATOM 2 H CYS A 1 -5.113 -3.460 -4.164 1.00 0.00 H +ATOM 3 H2 CYS A 1 -3.394 -2.855 -3.937 1.00 0.00 H +ATOM 4 H3 CYS A 1 -4.368 -2.391 -5.176 1.00 0.00 H +ATOM 5 CA CYS A 1 -4.886 -1.474 -3.572 1.00 0.00 C +ATOM 6 HA CYS A 1 -6.000 -1.386 -3.616 1.00 0.00 H +ATOM 7 CB CYS A 1 -4.499 -0.297 -4.519 1.00 0.00 C +ATOM 8 HB2 CYS A 1 -5.030 -0.467 -5.490 1.00 0.00 H +ATOM 9 HB3 CYS A 1 -3.436 -0.222 -4.658 1.00 0.00 H +ATOM 10 SG CYS A 1 -5.043 1.400 -4.156 1.00 0.00 S +ATOM 11 C CYS A 1 -4.391 -1.359 -2.115 1.00 0.00 C +ATOM 12 O CYS A 1 -5.292 -1.104 -1.308 1.00 0.00 O +ATOM 13 N ALA A 2 -3.127 -1.537 -1.615 1.00 0.00 N +ATOM 14 H ALA A 2 -3.107 -1.489 -0.594 1.00 0.00 H +ATOM 15 CA ALA A 2 -1.812 -1.950 -2.177 1.00 0.00 C +ATOM 16 HA ALA A 2 -0.973 -1.589 -1.565 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.630 -3.457 -2.083 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.370 -3.948 -2.726 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.649 -3.601 -2.524 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.463 -3.832 -1.058 1.00 0.00 H +ATOM 21 C ALA A 2 -1.466 -1.550 -3.619 1.00 0.00 C +ATOM 22 O ALA A 2 -1.781 -2.264 -4.628 1.00 0.00 O +ATOM 23 N CYS A 3 -1.035 -0.305 -3.786 1.00 0.00 N +ATOM 24 H CYS A 3 -1.061 0.259 -2.905 1.00 0.00 H +ATOM 25 CA CYS A 3 0.007 -0.022 -4.765 1.00 0.00 C +ATOM 26 HA CYS A 3 -0.201 -0.502 -5.729 1.00 0.00 H +ATOM 27 CB CYS A 3 0.183 1.552 -4.976 1.00 0.00 C +ATOM 28 HB2 CYS A 3 -0.747 2.018 -5.418 1.00 0.00 H +ATOM 29 HB3 CYS A 3 0.946 1.540 -5.737 1.00 0.00 H +ATOM 30 SG CYS A 3 0.889 2.559 -3.658 1.00 0.00 S +ATOM 31 C CYS A 3 1.321 -0.676 -4.393 1.00 0.00 C +ATOM 32 O CYS A 3 1.370 -1.369 -3.309 1.00 0.00 O +ATOM 33 OXT CYS A 3 2.291 -0.592 -5.198 1.00 0.00 O TER 34 CYS A 3 -ATOM 35 N ALA B 1 -3.705 0.038 -0.637 1.00 0.00 N -ATOM 36 H ALA B 1 -4.034 -0.566 -1.342 1.00 0.00 H -ATOM 37 H2 ALA B 1 -2.682 0.035 -0.733 1.00 0.00 H -ATOM 38 H3 ALA B 1 -4.010 1.001 -0.752 1.00 0.00 H -ATOM 39 CA ALA B 1 -3.996 -0.517 0.666 1.00 0.00 C -ATOM 40 HA ALA B 1 -3.626 0.166 1.448 1.00 0.00 H -ATOM 41 CB ALA B 1 -5.526 -0.734 0.783 1.00 0.00 C -ATOM 42 HB1 ALA B 1 -6.089 0.125 0.558 1.00 0.00 H -ATOM 43 HB2 ALA B 1 -5.808 -1.200 1.722 1.00 0.00 H -ATOM 44 HB3 ALA B 1 -5.870 -1.496 0.069 1.00 0.00 H -ATOM 45 C ALA B 1 -3.235 -1.894 0.806 1.00 0.00 C -ATOM 46 O ALA B 1 -3.451 -2.812 0.013 1.00 0.00 O -ATOM 47 N ALA B 2 -2.542 -2.216 1.898 1.00 0.00 N -ATOM 48 H ALA B 2 -2.347 -3.179 2.088 1.00 0.00 H -ATOM 49 CA ALA B 2 -2.166 -1.194 2.979 1.00 0.00 C -ATOM 50 HA ALA B 2 -1.757 -0.286 2.446 1.00 0.00 H -ATOM 51 CB ALA B 2 -3.423 -0.886 3.865 1.00 0.00 C -ATOM 52 HB1 ALA B 2 -3.012 -0.171 4.546 1.00 0.00 H -ATOM 53 HB2 ALA B 2 -4.262 -0.426 3.334 1.00 0.00 H -ATOM 54 HB3 ALA B 2 -3.681 -1.763 4.563 1.00 0.00 H -ATOM 55 C ALA B 2 -1.080 -1.817 3.920 1.00 0.00 C -ATOM 56 O ALA B 2 -1.075 -3.077 4.085 1.00 0.00 O -ATOM 57 N CYS B 3 -0.109 -1.071 4.371 1.00 0.00 N -ATOM 58 H CYS B 3 0.585 -1.459 5.064 1.00 0.00 H -ATOM 59 CA CYS B 3 0.323 0.200 3.824 1.00 0.00 C -ATOM 60 HA CYS B 3 0.316 0.065 2.773 1.00 0.00 H -ATOM 61 CB CYS B 3 1.750 0.360 4.259 1.00 0.00 C -ATOM 62 HB2 CYS B 3 1.811 0.149 5.329 1.00 0.00 H -ATOM 63 HB3 CYS B 3 1.873 1.417 4.167 1.00 0.00 H -ATOM 64 SG CYS B 3 3.130 -0.328 3.405 1.00 0.00 S -ATOM 65 C CYS B 3 -0.454 1.453 4.185 1.00 0.00 C -ATOM 66 O CYS B 3 -1.059 1.576 5.256 1.00 0.00 O -ATOM 67 N ALA B 4 -0.480 2.343 3.190 1.00 0.00 N -ATOM 68 H ALA B 4 -0.026 2.031 2.355 1.00 0.00 H -ATOM 69 CA ALA B 4 -1.203 3.626 3.259 1.00 0.00 C -ATOM 70 HA ALA B 4 -2.152 3.401 3.761 1.00 0.00 H -ATOM 71 CB ALA B 4 -0.417 4.632 4.028 1.00 0.00 C -ATOM 72 HB1 ALA B 4 0.602 4.668 3.722 1.00 0.00 H -ATOM 73 HB2 ALA B 4 -0.991 5.560 3.815 1.00 0.00 H -ATOM 74 HB3 ALA B 4 -0.437 4.362 5.104 1.00 0.00 H -ATOM 75 C ALA B 4 -1.632 4.114 1.853 1.00 0.00 C -ATOM 76 O ALA B 4 -0.745 4.221 0.976 1.00 0.00 O -ATOM 77 N ALA B 5 -2.874 4.619 1.723 1.00 0.00 N -ATOM 78 H ALA B 5 -3.381 4.808 2.560 1.00 0.00 H -ATOM 79 CA ALA B 5 -3.730 4.502 0.516 1.00 0.00 C -ATOM 80 HA ALA B 5 -4.706 4.908 0.754 1.00 0.00 H -ATOM 81 CB ALA B 5 -3.190 5.376 -0.650 1.00 0.00 C -ATOM 82 HB1 ALA B 5 -2.369 4.823 -1.065 1.00 0.00 H -ATOM 83 HB2 ALA B 5 -3.933 5.406 -1.448 1.00 0.00 H -ATOM 84 HB3 ALA B 5 -2.825 6.285 -0.253 1.00 0.00 H -ATOM 85 C ALA B 5 -4.040 3.074 0.066 1.00 0.00 C -ATOM 86 O ALA B 5 -4.614 2.281 0.932 1.00 0.00 O -ATOM 87 OXT ALA B 5 -3.741 2.683 -1.069 1.00 0.00 O +ATOM 35 N ALA B 1 -0.621 -1.614 3.075 1.00 0.00 N +ATOM 36 H ALA B 1 -0.930 -1.440 4.021 1.00 0.00 H +ATOM 37 H2 ALA B 1 -0.712 -0.812 2.458 1.00 0.00 H +ATOM 38 H3 ALA B 1 0.332 -1.817 3.273 1.00 0.00 H +ATOM 39 CA ALA B 1 -1.309 -2.812 2.557 1.00 0.00 C +ATOM 40 HA ALA B 1 -0.693 -3.358 1.815 1.00 0.00 H +ATOM 41 CB ALA B 1 -1.581 -3.813 3.660 1.00 0.00 C +ATOM 42 HB1 ALA B 1 -2.313 -3.365 4.397 1.00 0.00 H +ATOM 43 HB2 ALA B 1 -1.973 -4.800 3.239 1.00 0.00 H +ATOM 44 HB3 ALA B 1 -0.729 -4.054 4.276 1.00 0.00 H +ATOM 45 C ALA B 1 -2.714 -2.424 1.908 1.00 0.00 C +ATOM 46 O ALA B 1 -3.075 -3.009 0.836 1.00 0.00 O +ATOM 47 N ALA B 2 -3.422 -1.477 2.534 1.00 0.00 N +ATOM 48 H ALA B 2 -3.101 -1.133 3.454 1.00 0.00 H +ATOM 49 CA ALA B 2 -4.420 -0.612 1.860 1.00 0.00 C +ATOM 50 HA ALA B 2 -5.050 -1.211 1.228 1.00 0.00 H +ATOM 51 CB ALA B 2 -5.167 0.138 3.007 1.00 0.00 C +ATOM 52 HB1 ALA B 2 -4.490 0.882 3.482 1.00 0.00 H +ATOM 53 HB2 ALA B 2 -6.011 0.593 2.483 1.00 0.00 H +ATOM 54 HB3 ALA B 2 -5.446 -0.650 3.693 1.00 0.00 H +ATOM 55 C ALA B 2 -3.738 0.348 0.818 1.00 0.00 C +ATOM 56 O ALA B 2 -2.524 0.149 0.609 1.00 0.00 O +ATOM 57 N CYS B 3 -4.420 1.354 0.300 1.00 0.00 N +ATOM 58 H CYS B 3 -5.336 1.480 0.672 1.00 0.00 H +ATOM 59 CA CYS B 3 -3.836 2.588 -0.181 1.00 0.00 C +ATOM 60 HA CYS B 3 -2.771 2.490 -0.239 1.00 0.00 H +ATOM 61 CB CYS B 3 -4.253 2.878 -1.610 1.00 0.00 C +ATOM 62 HB2 CYS B 3 -5.351 2.915 -1.637 1.00 0.00 H +ATOM 63 HB3 CYS B 3 -4.094 3.918 -1.775 1.00 0.00 H +ATOM 64 SG CYS B 3 -3.509 2.032 -2.985 1.00 0.00 S +ATOM 65 C CYS B 3 -4.129 3.753 0.716 1.00 0.00 C +ATOM 66 O CYS B 3 -5.093 4.464 0.543 1.00 0.00 O +ATOM 67 N ALA B 4 -3.420 4.017 1.783 1.00 0.00 N +ATOM 68 H ALA B 4 -3.879 4.622 2.386 1.00 0.00 H +ATOM 69 CA ALA B 4 -2.220 3.322 2.286 1.00 0.00 C +ATOM 70 HA ALA B 4 -2.360 2.301 1.924 1.00 0.00 H +ATOM 71 CB ALA B 4 -0.981 4.004 1.694 1.00 0.00 C +ATOM 72 HB1 ALA B 4 -0.839 5.123 1.921 1.00 0.00 H +ATOM 73 HB2 ALA B 4 -0.164 3.455 2.100 1.00 0.00 H +ATOM 74 HB3 ALA B 4 -0.974 3.970 0.552 1.00 0.00 H +ATOM 75 C ALA B 4 -2.147 3.232 3.802 1.00 0.00 C +ATOM 76 O ALA B 4 -2.411 4.249 4.401 1.00 0.00 O +ATOM 77 N ALA B 5 -1.925 2.022 4.284 1.00 0.00 N +ATOM 78 H ALA B 5 -1.502 1.395 3.602 1.00 0.00 H +ATOM 79 CA ALA B 5 -1.689 1.529 5.589 1.00 0.00 C +ATOM 80 HA ALA B 5 -0.857 2.130 5.958 1.00 0.00 H +ATOM 81 CB ALA B 5 -2.859 1.775 6.490 1.00 0.00 C +ATOM 82 HB1 ALA B 5 -3.815 1.580 5.903 1.00 0.00 H +ATOM 83 HB2 ALA B 5 -2.681 1.125 7.321 1.00 0.00 H +ATOM 84 HB3 ALA B 5 -2.934 2.726 6.912 1.00 0.00 H +ATOM 85 C ALA B 5 -1.262 0.073 5.350 1.00 0.00 C +ATOM 86 O ALA B 5 -2.199 -0.703 5.058 1.00 0.00 O +ATOM 87 OXT ALA B 5 -0.061 -0.204 5.251 1.00 0.00 O TER 88 ALA B 5 -ATOM 89 N ALA C 1 -1.181 -4.783 -3.921 1.00 0.00 N -ATOM 90 H ALA C 1 -0.261 -4.639 -3.806 1.00 0.00 H -ATOM 91 H2 ALA C 1 -1.400 -4.039 -4.561 1.00 0.00 H -ATOM 92 H3 ALA C 1 -1.372 -5.622 -4.339 1.00 0.00 H -ATOM 93 CA ALA C 1 -1.883 -4.550 -2.673 1.00 0.00 C -ATOM 94 HA ALA C 1 -1.525 -3.647 -2.295 1.00 0.00 H -ATOM 95 CB ALA C 1 -3.391 -4.426 -2.956 1.00 0.00 C -ATOM 96 HB1 ALA C 1 -3.530 -5.245 -3.706 1.00 0.00 H -ATOM 97 HB2 ALA C 1 -3.993 -4.623 -2.078 1.00 0.00 H -ATOM 98 HB3 ALA C 1 -3.673 -3.477 -3.361 1.00 0.00 H -ATOM 99 C ALA C 1 -1.551 -5.678 -1.732 1.00 0.00 C -ATOM 100 O ALA C 1 -1.217 -6.804 -2.069 1.00 0.00 O -ATOM 101 N ALA C 2 -1.592 -5.317 -0.455 1.00 0.00 N -ATOM 102 H ALA C 2 -2.057 -4.453 -0.170 1.00 0.00 H -ATOM 103 CA ALA C 2 -0.749 -6.022 0.590 1.00 0.00 C -ATOM 104 HA ALA C 2 -0.705 -7.053 0.276 1.00 0.00 H -ATOM 105 CB ALA C 2 -1.519 -5.883 1.946 1.00 0.00 C -ATOM 106 HB1 ALA C 2 -2.601 -6.114 1.797 1.00 0.00 H -ATOM 107 HB2 ALA C 2 -1.042 -6.507 2.668 1.00 0.00 H -ATOM 108 HB3 ALA C 2 -1.415 -4.898 2.357 1.00 0.00 H -ATOM 109 C ALA C 2 0.681 -5.545 0.647 1.00 0.00 C -ATOM 110 O ALA C 2 1.710 -6.216 0.340 1.00 0.00 O -ATOM 111 N CYS C 3 0.832 -4.201 0.736 1.00 0.00 N -ATOM 112 H CYS C 3 0.151 -3.639 1.235 1.00 0.00 H -ATOM 113 CA CYS C 3 1.279 -3.490 -0.455 1.00 0.00 C -ATOM 114 HA CYS C 3 1.247 -4.169 -1.304 1.00 0.00 H -ATOM 115 CB CYS C 3 0.214 -2.423 -0.744 1.00 0.00 C -ATOM 116 HB2 CYS C 3 -0.843 -2.795 -0.449 1.00 0.00 H -ATOM 117 HB3 CYS C 3 0.547 -1.539 -0.144 1.00 0.00 H -ATOM 118 SG CYS C 3 0.259 -1.796 -2.406 1.00 0.00 S -ATOM 119 C CYS C 3 2.707 -2.946 -0.337 1.00 0.00 C -ATOM 120 O CYS C 3 2.954 -1.831 0.168 1.00 0.00 O -ATOM 121 N ALA C 4 3.708 -3.822 -0.594 1.00 0.00 N -ATOM 122 H ALA C 4 3.475 -4.760 -0.882 1.00 0.00 H -ATOM 123 CA ALA C 4 4.914 -3.298 -1.199 1.00 0.00 C -ATOM 124 HA ALA C 4 5.369 -2.574 -0.586 1.00 0.00 H -ATOM 125 CB ALA C 4 5.799 -4.533 -1.473 1.00 0.00 C -ATOM 126 HB1 ALA C 4 5.416 -5.262 -2.246 1.00 0.00 H -ATOM 127 HB2 ALA C 4 6.792 -4.317 -1.892 1.00 0.00 H -ATOM 128 HB3 ALA C 4 5.986 -4.957 -0.457 1.00 0.00 H -ATOM 129 C ALA C 4 4.482 -2.645 -2.526 1.00 0.00 C -ATOM 130 O ALA C 4 4.753 -1.498 -2.743 1.00 0.00 O -ATOM 131 N ALA C 5 3.727 -3.365 -3.448 1.00 0.00 N -ATOM 132 H ALA C 5 3.446 -4.346 -3.300 1.00 0.00 H -ATOM 133 CA ALA C 5 2.834 -2.773 -4.497 1.00 0.00 C -ATOM 134 HA ALA C 5 2.422 -1.773 -4.158 1.00 0.00 H -ATOM 135 CB ALA C 5 3.689 -2.624 -5.747 1.00 0.00 C -ATOM 136 HB1 ALA C 5 3.012 -2.313 -6.560 1.00 0.00 H -ATOM 137 HB2 ALA C 5 4.549 -1.949 -5.454 1.00 0.00 H -ATOM 138 HB3 ALA C 5 4.089 -3.545 -6.075 1.00 0.00 H -ATOM 139 C ALA C 5 1.585 -3.772 -4.662 1.00 0.00 C -ATOM 140 O ALA C 5 0.696 -3.601 -5.507 1.00 0.00 O -ATOM 141 OXT ALA C 5 1.616 -4.780 -3.871 1.00 0.00 O +ATOM 89 N ALA C 1 4.076 -0.734 -2.984 1.00 0.00 N +ATOM 90 H ALA C 1 3.935 -0.387 -2.038 1.00 0.00 H +ATOM 91 H2 ALA C 1 3.255 -0.809 -3.512 1.00 0.00 H +ATOM 92 H3 ALA C 1 4.654 -0.037 -3.471 1.00 0.00 H +ATOM 93 CA ALA C 1 4.735 -2.078 -3.071 1.00 0.00 C +ATOM 94 HA ALA C 1 5.081 -2.272 -4.118 1.00 0.00 H +ATOM 95 CB ALA C 1 6.025 -2.126 -2.206 1.00 0.00 C +ATOM 96 HB1 ALA C 1 6.758 -1.384 -2.609 1.00 0.00 H +ATOM 97 HB2 ALA C 1 5.781 -1.964 -1.214 1.00 0.00 H +ATOM 98 HB3 ALA C 1 6.463 -3.052 -2.296 1.00 0.00 H +ATOM 99 C ALA C 1 3.697 -3.199 -2.750 1.00 0.00 C +ATOM 100 O ALA C 1 3.472 -4.081 -3.606 1.00 0.00 O +ATOM 101 N ALA C 2 2.941 -3.287 -1.625 1.00 0.00 N +ATOM 102 H ALA C 2 2.304 -4.075 -1.581 1.00 0.00 H +ATOM 103 CA ALA C 2 2.986 -2.456 -0.382 1.00 0.00 C +ATOM 104 HA ALA C 2 3.754 -1.682 -0.549 1.00 0.00 H +ATOM 105 CB ALA C 2 3.604 -3.244 0.778 1.00 0.00 C +ATOM 106 HB1 ALA C 2 4.662 -3.503 0.518 1.00 0.00 H +ATOM 107 HB2 ALA C 2 3.728 -2.676 1.657 1.00 0.00 H +ATOM 108 HB3 ALA C 2 3.021 -4.099 1.083 1.00 0.00 H +ATOM 109 C ALA C 2 1.687 -1.705 -0.115 1.00 0.00 C +ATOM 110 O ALA C 2 0.794 -2.240 0.525 1.00 0.00 O +ATOM 111 N CYS C 3 1.657 -0.383 -0.446 1.00 0.00 N +ATOM 112 H CYS C 3 2.456 0.019 -0.946 1.00 0.00 H +ATOM 113 CA CYS C 3 0.619 0.526 0.022 1.00 0.00 C +ATOM 114 HA CYS C 3 -0.285 0.088 -0.279 1.00 0.00 H +ATOM 115 CB CYS C 3 0.817 1.914 -0.624 1.00 0.00 C +ATOM 116 HB2 CYS C 3 1.841 2.130 -0.915 1.00 0.00 H +ATOM 117 HB3 CYS C 3 0.741 2.710 0.095 1.00 0.00 H +ATOM 118 SG CYS C 3 -0.306 2.285 -2.018 1.00 0.00 S +ATOM 119 C CYS C 3 0.750 0.638 1.618 1.00 0.00 C +ATOM 120 O CYS C 3 -0.271 0.999 2.239 1.00 0.00 O +ATOM 121 N ALA C 4 1.968 0.398 2.160 1.00 0.00 N +ATOM 122 H ALA C 4 2.628 0.096 1.504 1.00 0.00 H +ATOM 123 CA ALA C 4 2.427 1.272 3.204 1.00 0.00 C +ATOM 124 HA ALA C 4 1.565 1.728 3.696 1.00 0.00 H +ATOM 125 CB ALA C 4 3.259 0.466 4.213 1.00 0.00 C +ATOM 126 HB1 ALA C 4 4.104 -0.181 3.788 1.00 0.00 H +ATOM 127 HB2 ALA C 4 3.736 1.134 4.937 1.00 0.00 H +ATOM 128 HB3 ALA C 4 2.519 -0.218 4.672 1.00 0.00 H +ATOM 129 C ALA C 4 3.227 2.383 2.480 1.00 0.00 C +ATOM 130 O ALA C 4 2.595 3.234 1.894 1.00 0.00 O +ATOM 131 N ALA C 5 4.563 2.231 2.366 1.00 0.00 N +ATOM 132 H ALA C 5 4.885 1.455 2.899 1.00 0.00 H +ATOM 133 CA ALA C 5 5.104 2.155 0.980 1.00 0.00 C +ATOM 134 HA ALA C 5 4.906 3.009 0.358 1.00 0.00 H +ATOM 135 CB ALA C 5 6.600 2.049 1.159 1.00 0.00 C +ATOM 136 HB1 ALA C 5 6.784 1.079 1.736 1.00 0.00 H +ATOM 137 HB2 ALA C 5 7.118 1.794 0.197 1.00 0.00 H +ATOM 138 HB3 ALA C 5 7.059 2.932 1.623 1.00 0.00 H +ATOM 139 C ALA C 5 4.552 0.902 0.234 1.00 0.00 C +ATOM 140 O ALA C 5 4.586 -0.250 0.799 1.00 0.00 O +ATOM 141 OXT ALA C 5 4.037 0.967 -0.907 1.00 0.00 O TER 142 ALA C 5 ENDMDL CONECT 10 64 diff --git a/amber/test/cases/protein.10/test.json b/amber/test/cases/protein.10/test.json index f33ee6ca..f0c7e0ab 100644 --- a/amber/test/cases/protein.10/test.json +++ b/amber/test/cases/protein.10/test.json @@ -1,186 +1,190 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14ipq" + [ + "oldff/leaprc.ff14ipq" + ], + [ + "ff14ipq.xml" + ] ], [ - "ff14ipq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.10/test.pdb b/amber/test/cases/protein.10/test.pdb index fb155a02..7299f1dc 100644 --- a/amber/test/cases/protein.10/test.pdb +++ b/amber/test/cases/protein.10/test.pdb @@ -1,952 +1,952 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -4.409 -3.359 0.900 1.00 0.00 N -ATOM 2 H ALA A 1 -3.814 -3.825 0.393 1.00 0.00 H -ATOM 3 H2 ALA A 1 -3.579 -3.385 1.556 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.647 -2.431 0.658 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.694 -4.005 1.276 1.00 0.00 C -ATOM 6 HA ALA A 1 -5.423 -5.051 1.577 1.00 0.00 H -ATOM 7 CB ALA A 1 -6.593 -3.197 2.186 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -7.220 -2.443 1.678 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.941 -3.483 3.248 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -7.435 -3.686 2.353 1.00 0.00 H -ATOM 11 C ALA A 1 -6.448 -4.665 -0.005 1.00 0.00 C -ATOM 12 O ALA A 1 -6.726 -5.800 0.025 1.00 0.00 O -ATOM 13 N ALA A 2 -7.053 -3.807 -0.767 1.00 0.00 N -ATOM 14 H ALA A 2 -6.811 -2.849 -0.653 1.00 0.00 H -ATOM 15 CA ALA A 2 -7.610 -4.079 -1.961 1.00 0.00 C -ATOM 16 HA ALA A 2 -7.281 -5.116 -2.302 1.00 0.00 H -ATOM 17 CB ALA A 2 -9.098 -4.154 -1.853 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -9.268 -4.575 -2.660 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -9.385 -4.663 -0.648 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -9.459 -3.214 -1.840 1.00 0.00 H -ATOM 21 C ALA A 2 -7.038 -2.855 -2.969 1.00 0.00 C -ATOM 22 O ALA A 2 -7.877 -2.320 -3.752 1.00 0.00 O -ATOM 23 N ASP A 3 -5.908 -2.666 -2.846 1.00 0.00 N -ATOM 24 H ASP A 3 -5.098 -3.385 -2.446 1.00 0.00 H -ATOM 25 CA ASP A 3 -5.179 -1.508 -3.289 1.00 0.00 C -ATOM 26 HA ASP A 3 -5.269 -1.364 -4.373 1.00 0.00 H -ATOM 27 CB ASP A 3 -5.769 -0.224 -2.609 1.00 0.00 C -ATOM 28 HB2 ASP A 3 -5.360 0.686 -3.213 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -6.812 -0.259 -2.783 1.00 0.00 H -ATOM 30 CG ASP A 3 -5.662 -0.112 -1.134 1.00 0.00 C -ATOM 31 OD1 ASP A 3 -5.946 -0.979 -0.359 1.00 0.00 O -ATOM 32 OD2 ASP A 3 -5.509 1.167 -0.777 1.00 0.00 O -ATOM 33 HD2 ASP A 3 -5.476 1.175 0.428 1.00 0.00 H -ATOM 34 C ASP A 3 -3.834 -1.611 -2.894 1.00 0.00 C -ATOM 35 O ASP A 3 -3.389 -1.670 -1.720 1.00 0.00 O -ATOM 36 N GLU A 4 -2.929 -1.799 -3.835 1.00 0.00 N -ATOM 37 H GLU A 4 -3.029 -1.557 -4.779 1.00 0.00 H -ATOM 38 CA GLU A 4 -1.565 -2.027 -3.681 1.00 0.00 C -ATOM 39 HA GLU A 4 -1.135 -1.747 -2.802 1.00 0.00 H -ATOM 40 CB GLU A 4 -1.289 -3.583 -3.849 1.00 0.00 C -ATOM 41 HB2 GLU A 4 -1.979 -3.996 -4.548 1.00 0.00 H -ATOM 42 HB3 GLU A 4 -0.396 -3.821 -4.283 1.00 0.00 H -ATOM 43 CG GLU A 4 -1.124 -4.423 -2.572 1.00 0.00 C -ATOM 44 HG2 GLU A 4 -0.733 -5.487 -2.783 1.00 0.00 H -ATOM 45 HG3 GLU A 4 -0.367 -4.020 -1.850 1.00 0.00 H -ATOM 46 CD GLU A 4 -2.355 -4.592 -1.692 1.00 0.00 C -ATOM 47 OE1 GLU A 4 -2.377 -4.743 -0.469 1.00 0.00 O -ATOM 48 OE2 GLU A 4 -3.597 -4.576 -2.297 1.00 0.00 O -ATOM 49 HE2 GLU A 4 -4.416 -4.753 -1.709 1.00 0.00 H -ATOM 50 C GLU A 4 -0.755 -1.252 -4.753 1.00 0.00 C -ATOM 51 O GLU A 4 -0.755 -1.705 -5.901 1.00 0.00 O -HETATM 52 N LYN A 5 -0.127 -0.138 -4.530 1.00 0.00 N -HETATM 53 H LYN A 5 0.464 0.009 -5.288 1.00 0.00 H -HETATM 54 CA LYN A 5 -0.248 0.871 -3.493 1.00 0.00 C -HETATM 55 HA LYN A 5 0.404 1.722 -3.924 1.00 0.00 H -HETATM 56 CB LYN A 5 -1.668 1.592 -3.607 1.00 0.00 C -HETATM 57 HB2 LYN A 5 -1.954 1.774 -4.561 1.00 0.00 H -HETATM 58 HB3 LYN A 5 -2.404 0.951 -2.991 1.00 0.00 H -HETATM 59 CG LYN A 5 -1.842 2.868 -2.771 1.00 0.00 C -HETATM 60 HG2 LYN A 5 -1.525 2.554 -1.671 1.00 0.00 H -HETATM 61 HG3 LYN A 5 -1.326 3.696 -3.314 1.00 0.00 H -HETATM 62 CD LYN A 5 -3.295 3.452 -2.796 1.00 0.00 C -HETATM 63 HD2 LYN A 5 -3.433 3.760 -3.811 1.00 0.00 H -HETATM 64 HD3 LYN A 5 -3.979 2.701 -2.654 1.00 0.00 H -HETATM 65 CE LYN A 5 -3.441 4.681 -1.949 1.00 0.00 C -HETATM 66 HE2 LYN A 5 -2.903 4.838 -0.997 1.00 0.00 H -HETATM 67 HE3 LYN A 5 -3.276 5.555 -2.723 1.00 0.00 H -HETATM 68 NZ LYN A 5 -4.858 4.864 -1.495 1.00 0.00 N -HETATM 69 HZ2 LYN A 5 -5.232 4.220 -0.718 1.00 0.00 H -HETATM 70 HZ3 LYN A 5 -5.441 4.932 -2.394 1.00 0.00 H -HETATM 71 C LYN A 5 0.010 0.356 -2.066 1.00 0.00 C -HETATM 72 O LYN A 5 -0.863 0.190 -1.280 1.00 0.00 O -ATOM 73 N ALA A 6 1.302 0.259 -1.695 1.00 0.00 N -ATOM 74 H ALA A 6 1.479 -0.157 -0.859 1.00 0.00 H -ATOM 75 CA ALA A 6 2.483 1.046 -2.083 1.00 0.00 C -ATOM 76 HA ALA A 6 3.078 0.650 -1.279 1.00 0.00 H -ATOM 77 CB ALA A 6 2.899 0.815 -3.469 1.00 0.00 C -ATOM 78 HB1 ALA A 6 2.926 1.523 -4.341 1.00 0.00 H -ATOM 79 HB2 ALA A 6 4.013 0.822 -3.453 1.00 0.00 H -ATOM 80 HB3 ALA A 6 2.222 -0.100 -3.885 1.00 0.00 H -ATOM 81 C ALA A 6 2.189 2.561 -1.745 1.00 0.00 C -ATOM 82 O ALA A 6 2.774 3.482 -2.254 1.00 0.00 O -ATOM 83 N ALA A 7 1.292 2.750 -0.838 1.00 0.00 N -ATOM 84 H ALA A 7 0.749 1.979 -0.462 1.00 0.00 H -ATOM 85 CA ALA A 7 0.746 3.976 0.021 1.00 0.00 C -ATOM 86 HA ALA A 7 1.428 4.162 0.789 1.00 0.00 H -ATOM 87 CB ALA A 7 0.466 5.131 -1.100 1.00 0.00 C -ATOM 88 HB1 ALA A 7 -0.430 4.975 -1.486 1.00 0.00 H -ATOM 89 HB2 ALA A 7 0.605 6.062 -0.549 1.00 0.00 H -ATOM 90 HB3 ALA A 7 1.025 4.969 -2.039 1.00 0.00 H -ATOM 91 C ALA A 7 -0.427 3.395 0.890 1.00 0.00 C -ATOM 92 O ALA A 7 -1.471 3.941 0.807 1.00 0.00 O -ATOM 93 OXT ALA A 7 -0.378 2.245 1.112 1.00 0.00 O +ATOM 1 N ALA A 1 -1.837 1.143 5.791 1.00 0.00 N +ATOM 2 H ALA A 1 -2.382 0.350 6.177 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.151 1.468 6.492 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.336 0.763 5.015 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.727 2.152 5.215 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.926 2.874 5.981 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.914 2.847 4.088 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.825 2.087 3.270 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.421 3.760 3.727 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -0.895 3.093 4.359 1.00 0.00 H +ATOM 11 C ALA A 1 -4.051 1.561 4.798 1.00 0.00 C +ATOM 12 O ALA A 1 -4.489 0.616 5.377 1.00 0.00 O +ATOM 13 N ALA A 2 -4.662 1.991 3.684 1.00 0.00 N +ATOM 14 H ALA A 2 -4.331 2.842 3.302 1.00 0.00 H +ATOM 15 CA ALA A 2 -5.369 1.130 2.732 1.00 0.00 C +ATOM 16 HA ALA A 2 -5.910 0.361 3.250 1.00 0.00 H +ATOM 17 CB ALA A 2 -6.537 1.880 2.130 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.164 1.239 1.511 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -7.111 2.277 2.988 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.245 2.711 1.488 1.00 0.00 H +ATOM 21 C ALA A 2 -4.385 0.603 1.660 1.00 0.00 C +ATOM 22 O ALA A 2 -4.461 1.050 0.516 1.00 0.00 O +ATOM 23 N ASP A 3 -3.338 -0.103 2.149 1.00 0.00 N +ATOM 24 H ASP A 3 -3.304 -0.335 3.139 1.00 0.00 H +ATOM 25 CA ASP A 3 -2.040 -0.447 1.367 1.00 0.00 C +ATOM 26 HA ASP A 3 -1.745 0.494 1.015 1.00 0.00 H +ATOM 27 CB ASP A 3 -0.897 -1.043 2.246 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -0.252 -1.629 1.649 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -0.364 -0.207 2.624 1.00 0.00 H +ATOM 30 CG ASP A 3 -1.357 -1.880 3.448 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -1.127 -3.061 3.626 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -2.055 -1.311 4.408 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -2.278 -1.853 5.170 1.00 0.00 H +ATOM 34 C ASP A 3 -2.354 -1.303 0.084 1.00 0.00 C +ATOM 35 O ASP A 3 -1.914 -2.465 -0.000 1.00 0.00 O +ATOM 36 N GLU A 4 -2.998 -0.793 -0.935 1.00 0.00 N +ATOM 37 H GLU A 4 -3.307 0.170 -0.770 1.00 0.00 H +ATOM 38 CA GLU A 4 -3.439 -1.531 -2.165 1.00 0.00 C +ATOM 39 HA GLU A 4 -2.953 -2.454 -2.175 1.00 0.00 H +ATOM 40 CB GLU A 4 -4.893 -2.000 -1.968 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -5.444 -1.163 -1.492 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -5.276 -2.247 -2.946 1.00 0.00 H +ATOM 43 CG GLU A 4 -5.118 -3.282 -1.089 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -6.206 -3.473 -1.167 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -4.562 -4.163 -1.470 1.00 0.00 H +ATOM 46 CD GLU A 4 -4.921 -3.073 0.401 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -5.463 -2.125 0.952 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -4.147 -3.984 1.037 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -3.990 -3.687 1.970 1.00 0.00 H +ATOM 50 C GLU A 4 -3.175 -0.902 -3.548 1.00 0.00 C +ATOM 51 O GLU A 4 -3.561 -1.533 -4.547 1.00 0.00 O +HETATM 52 N LYN A 5 -2.661 0.288 -3.814 1.00 0.00 N +HETATM 53 H LYN A 5 -2.741 0.453 -4.801 1.00 0.00 H +HETATM 54 CA LYN A 5 -1.970 1.347 -2.954 1.00 0.00 C +HETATM 55 HA LYN A 5 -1.716 2.136 -3.668 1.00 0.00 H +HETATM 56 CB LYN A 5 -3.015 2.150 -2.139 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -3.536 2.912 -2.758 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -3.824 1.484 -1.799 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.520 2.881 -0.862 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -2.274 2.219 -0.037 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.580 3.360 -1.101 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.597 3.964 -0.505 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.387 4.850 -1.102 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.597 3.559 -0.649 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.273 4.169 0.961 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -3.053 3.273 1.472 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.327 4.734 1.003 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.373 4.857 1.691 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.004 5.571 2.215 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.932 5.298 1.046 1.00 0.00 H +HETATM 71 C LYN A 5 -0.632 0.956 -2.282 1.00 0.00 C +HETATM 72 O LYN A 5 -0.597 0.663 -1.112 1.00 0.00 O +ATOM 73 N ALA A 6 0.479 0.900 -2.965 1.00 0.00 N +ATOM 74 H ALA A 6 1.198 0.442 -2.477 1.00 0.00 H +ATOM 75 CA ALA A 6 0.954 1.429 -4.257 1.00 0.00 C +ATOM 76 HA ALA A 6 2.037 1.341 -4.283 1.00 0.00 H +ATOM 77 CB ALA A 6 0.568 0.524 -5.432 1.00 0.00 C +ATOM 78 HB1 ALA A 6 -0.488 0.550 -5.631 1.00 0.00 H +ATOM 79 HB2 ALA A 6 0.962 0.931 -6.368 1.00 0.00 H +ATOM 80 HB3 ALA A 6 0.811 -0.534 -5.350 1.00 0.00 H +ATOM 81 C ALA A 6 0.676 2.961 -4.562 1.00 0.00 C +ATOM 82 O ALA A 6 0.752 3.379 -5.723 1.00 0.00 O +ATOM 83 N ALA A 7 0.220 3.678 -3.571 1.00 0.00 N +ATOM 84 H ALA A 7 0.072 3.148 -2.706 1.00 0.00 H +ATOM 85 CA ALA A 7 -0.148 5.028 -3.621 1.00 0.00 C +ATOM 86 HA ALA A 7 0.421 5.531 -4.403 1.00 0.00 H +ATOM 87 CB ALA A 7 -1.626 5.211 -3.962 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -2.287 5.056 -3.081 1.00 0.00 H +ATOM 89 HB2 ALA A 7 -1.808 6.202 -4.359 1.00 0.00 H +ATOM 90 HB3 ALA A 7 -1.744 4.577 -4.837 1.00 0.00 H +ATOM 91 C ALA A 7 0.235 5.756 -2.333 1.00 0.00 C +ATOM 92 O ALA A 7 1.160 6.605 -2.493 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.251 5.317 -1.245 1.00 0.00 O TER 94 ALA A 7 -ATOM 95 N ALA B 1 -2.902 1.762 0.336 1.00 0.00 N -ATOM 96 H ALA B 1 -1.970 1.557 -0.047 1.00 0.00 H -ATOM 97 H2 ALA B 1 -2.941 2.669 0.526 1.00 0.00 H -ATOM 98 H3 ALA B 1 -3.691 1.491 -0.237 1.00 0.00 H -ATOM 99 CA ALA B 1 -2.828 1.221 1.716 1.00 0.00 C -ATOM 100 HA ALA B 1 -2.038 1.765 2.384 1.00 0.00 H -ATOM 101 CB ALA B 1 -4.194 1.349 2.399 1.00 0.00 C -ATOM 102 HB1 ALA B 1 -4.836 0.755 1.869 1.00 0.00 H -ATOM 103 HB2 ALA B 1 -4.405 0.994 3.473 1.00 0.00 H -ATOM 104 HB3 ALA B 1 -4.696 2.309 2.317 1.00 0.00 H -ATOM 105 C ALA B 1 -2.375 -0.189 1.697 1.00 0.00 C -ATOM 106 O ALA B 1 -3.108 -1.166 1.952 1.00 0.00 O -ATOM 107 N ALA B 2 -1.039 -0.417 1.550 1.00 0.00 N -ATOM 108 H ALA B 2 -0.522 0.404 1.238 1.00 0.00 H -ATOM 109 CA ALA B 2 -0.428 -1.708 1.919 1.00 0.00 C -ATOM 110 HA ALA B 2 -0.969 -2.138 2.614 1.00 0.00 H -ATOM 111 CB ALA B 2 -0.437 -2.677 0.719 1.00 0.00 C -ATOM 112 HB1 ALA B 2 -0.299 -3.683 1.027 1.00 0.00 H -ATOM 113 HB2 ALA B 2 -1.166 -2.565 0.020 1.00 0.00 H -ATOM 114 HB3 ALA B 2 0.401 -2.527 0.068 1.00 0.00 H -ATOM 115 C ALA B 2 1.024 -1.555 2.244 1.00 0.00 C -ATOM 116 O ALA B 2 1.717 -0.751 1.692 1.00 0.00 O -ATOM 117 N ASP B 3 1.669 -2.298 3.181 1.00 0.00 N -ATOM 118 H ASP B 3 1.020 -2.918 3.766 1.00 0.00 H -ATOM 119 CA ASP B 3 3.152 -2.361 3.623 1.00 0.00 C -ATOM 120 HA ASP B 3 3.218 -1.368 4.020 1.00 0.00 H -ATOM 121 CB ASP B 3 3.343 -3.229 4.842 1.00 0.00 C -ATOM 122 HB2 ASP B 3 3.032 -4.244 4.527 1.00 0.00 H -ATOM 123 HB3 ASP B 3 4.426 -3.125 5.193 1.00 0.00 H -ATOM 124 CG ASP B 3 2.254 -3.149 6.005 1.00 0.00 C -ATOM 125 OD1 ASP B 3 2.539 -2.871 7.129 1.00 0.00 O -ATOM 126 OD2 ASP B 3 1.050 -3.661 5.604 1.00 0.00 O -ATOM 127 HD2 ASP B 3 0.273 -3.364 6.178 1.00 0.00 H -ATOM 128 C ASP B 3 4.052 -2.668 2.543 1.00 0.00 C -ATOM 129 O ASP B 3 4.743 -3.677 2.502 1.00 0.00 O -ATOM 130 N GLU B 4 4.347 -1.771 1.581 1.00 0.00 N -ATOM 131 H GLU B 4 3.779 -1.040 1.872 1.00 0.00 H -ATOM 132 CA GLU B 4 4.774 -1.862 0.182 1.00 0.00 C -ATOM 133 HA GLU B 4 5.524 -2.641 0.060 1.00 0.00 H -ATOM 134 CB GLU B 4 3.525 -2.328 -0.626 1.00 0.00 C -ATOM 135 HB2 GLU B 4 3.145 -3.250 -0.165 1.00 0.00 H -ATOM 136 HB3 GLU B 4 2.796 -1.574 -0.704 1.00 0.00 H -ATOM 137 CG GLU B 4 3.877 -2.845 -2.025 1.00 0.00 C -ATOM 138 HG2 GLU B 4 3.795 -1.928 -2.572 1.00 0.00 H -ATOM 139 HG3 GLU B 4 4.818 -3.508 -2.005 1.00 0.00 H -ATOM 140 CD GLU B 4 2.678 -3.533 -2.677 1.00 0.00 C -ATOM 141 OE1 GLU B 4 2.710 -4.568 -3.018 1.00 0.00 O -ATOM 142 OE2 GLU B 4 1.614 -2.681 -2.851 1.00 0.00 O -ATOM 143 HE2 GLU B 4 0.935 -3.094 -2.886 1.00 0.00 H -ATOM 144 C GLU B 4 5.367 -0.747 -0.400 1.00 0.00 C -ATOM 145 O GLU B 4 5.994 -0.870 -1.500 1.00 0.00 O -HETATM 146 N LYN B 5 5.350 0.625 -0.012 1.00 0.00 N -HETATM 147 H LYN B 5 5.124 1.271 -0.836 1.00 0.00 H -HETATM 148 CA LYN B 5 5.205 1.225 1.339 1.00 0.00 C -HETATM 149 HA LYN B 5 5.607 2.211 1.358 1.00 0.00 H -HETATM 150 CB LYN B 5 3.794 1.297 1.792 1.00 0.00 C -HETATM 151 HB2 LYN B 5 3.192 1.710 1.105 1.00 0.00 H -HETATM 152 HB3 LYN B 5 3.394 0.479 2.406 1.00 0.00 H -HETATM 153 CG LYN B 5 3.673 2.429 2.893 1.00 0.00 C -HETATM 154 HG2 LYN B 5 4.513 2.530 3.646 1.00 0.00 H -HETATM 155 HG3 LYN B 5 3.585 3.342 2.435 1.00 0.00 H -HETATM 156 CD LYN B 5 2.404 2.468 3.571 1.00 0.00 C -HETATM 157 HD2 LYN B 5 1.760 1.946 2.937 1.00 0.00 H -HETATM 158 HD3 LYN B 5 2.377 1.696 4.500 1.00 0.00 H -HETATM 159 CE LYN B 5 1.767 3.719 3.963 1.00 0.00 C -HETATM 160 HE2 LYN B 5 2.249 4.051 4.969 1.00 0.00 H -HETATM 161 HE3 LYN B 5 1.531 4.472 3.340 1.00 0.00 H -HETATM 162 NZ LYN B 5 0.318 3.363 4.183 1.00 0.00 N -HETATM 163 HZ2 LYN B 5 -0.371 3.652 3.566 1.00 0.00 H -HETATM 164 HZ3 LYN B 5 0.020 3.974 4.874 1.00 0.00 H -HETATM 165 C LYN B 5 6.247 0.630 2.390 1.00 0.00 C -HETATM 166 O LYN B 5 5.786 0.010 3.284 1.00 0.00 O -ATOM 167 N ALA B 6 7.567 1.072 2.363 1.00 0.00 N -ATOM 168 H ALA B 6 8.037 0.809 3.260 1.00 0.00 H -ATOM 169 CA ALA B 6 8.593 1.552 1.380 1.00 0.00 C -ATOM 170 HA ALA B 6 9.345 2.021 1.967 1.00 0.00 H -ATOM 171 CB ALA B 6 8.987 0.569 0.322 1.00 0.00 C -ATOM 172 HB1 ALA B 6 8.808 -0.428 0.321 1.00 0.00 H -ATOM 173 HB2 ALA B 6 8.456 0.626 -0.637 1.00 0.00 H -ATOM 174 HB3 ALA B 6 10.068 0.855 -0.026 1.00 0.00 H -ATOM 175 C ALA B 6 8.093 2.904 0.869 1.00 0.00 C -ATOM 176 O ALA B 6 8.314 3.033 -0.330 1.00 0.00 O -ATOM 177 N ALA B 7 7.517 3.781 1.507 1.00 0.00 N -ATOM 178 H ALA B 7 7.663 3.576 2.411 1.00 0.00 H -ATOM 179 CA ALA B 7 7.100 5.142 1.291 1.00 0.00 C -ATOM 180 HA ALA B 7 7.921 5.557 0.627 1.00 0.00 H -ATOM 181 CB ALA B 7 5.769 5.125 0.586 1.00 0.00 C -ATOM 182 HB1 ALA B 7 5.143 5.005 1.287 1.00 0.00 H -ATOM 183 HB2 ALA B 7 5.495 6.075 0.161 1.00 0.00 H -ATOM 184 HB3 ALA B 7 5.681 4.316 -0.264 1.00 0.00 H -ATOM 185 C ALA B 7 7.092 6.050 2.632 1.00 0.00 C -ATOM 186 O ALA B 7 6.494 5.561 3.648 1.00 0.00 O -ATOM 187 OXT ALA B 7 7.621 7.081 2.557 1.00 0.00 O +ATOM 95 N ALA B 1 -1.202 -4.670 1.449 1.00 0.00 N +ATOM 96 H ALA B 1 -0.328 -4.288 1.732 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.601 -5.000 2.281 1.00 0.00 H +ATOM 98 H3 ALA B 1 -1.830 -3.979 1.062 1.00 0.00 H +ATOM 99 CA ALA B 1 -1.003 -5.805 0.541 1.00 0.00 C +ATOM 100 HA ALA B 1 -0.375 -6.528 1.022 1.00 0.00 H +ATOM 101 CB ALA B 1 -2.354 -6.398 0.182 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -2.947 -5.639 -0.327 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -2.160 -7.225 -0.532 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -2.905 -6.746 1.061 1.00 0.00 H +ATOM 105 C ALA B 1 -0.253 -5.449 -0.769 1.00 0.00 C +ATOM 106 O ALA B 1 0.686 -6.068 -1.183 1.00 0.00 O +ATOM 107 N ALA B 2 -0.669 -4.416 -1.477 1.00 0.00 N +ATOM 108 H ALA B 2 -1.355 -3.803 -1.078 1.00 0.00 H +ATOM 109 CA ALA B 2 0.139 -3.826 -2.610 1.00 0.00 C +ATOM 110 HA ALA B 2 0.467 -4.649 -3.170 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.713 -2.980 -3.509 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.193 -2.768 -4.471 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.595 -3.432 -3.804 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -0.911 -2.025 -2.975 1.00 0.00 H +ATOM 115 C ALA B 2 1.388 -3.070 -2.050 1.00 0.00 C +ATOM 116 O ALA B 2 1.566 -1.872 -2.158 1.00 0.00 O +ATOM 117 N ASP B 3 2.286 -3.829 -1.481 1.00 0.00 N +ATOM 118 H ASP B 3 2.101 -4.819 -1.515 1.00 0.00 H +ATOM 119 CA ASP B 3 3.316 -3.332 -0.581 1.00 0.00 C +ATOM 120 HA ASP B 3 2.851 -2.603 0.018 1.00 0.00 H +ATOM 121 CB ASP B 3 3.712 -4.344 0.439 1.00 0.00 C +ATOM 122 HB2 ASP B 3 4.376 -5.105 0.002 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.271 -3.816 1.202 1.00 0.00 H +ATOM 124 CG ASP B 3 2.591 -5.011 1.127 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.564 -6.150 1.582 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.448 -4.258 1.372 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.811 -4.810 1.830 1.00 0.00 H +ATOM 128 C ASP B 3 4.495 -2.672 -1.263 1.00 0.00 C +ATOM 129 O ASP B 3 5.431 -2.212 -0.626 1.00 0.00 O +ATOM 130 N GLU B 4 4.346 -2.449 -2.566 1.00 0.00 N +ATOM 131 H GLU B 4 3.496 -2.733 -3.085 1.00 0.00 H +ATOM 132 CA GLU B 4 4.822 -1.191 -3.208 1.00 0.00 C +ATOM 133 HA GLU B 4 5.892 -1.190 -3.286 1.00 0.00 H +ATOM 134 CB GLU B 4 4.274 -1.043 -4.634 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.196 -0.974 -4.668 1.00 0.00 H +ATOM 136 HB3 GLU B 4 4.663 -0.091 -5.046 1.00 0.00 H +ATOM 137 CG GLU B 4 4.778 -2.224 -5.528 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.729 -1.958 -6.597 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.822 -2.419 -5.279 1.00 0.00 H +ATOM 140 CD GLU B 4 3.953 -3.509 -5.416 1.00 0.00 C +ATOM 141 OE1 GLU B 4 4.421 -4.623 -5.728 1.00 0.00 O +ATOM 142 OE2 GLU B 4 2.692 -3.355 -5.015 1.00 0.00 O +ATOM 143 HE2 GLU B 4 2.287 -4.183 -4.864 1.00 0.00 H +ATOM 144 C GLU B 4 4.569 0.126 -2.342 1.00 0.00 C +ATOM 145 O GLU B 4 5.338 1.106 -2.437 1.00 0.00 O +HETATM 146 N LYN B 5 3.494 0.090 -1.534 1.00 0.00 N +HETATM 147 H LYN B 5 2.749 -0.585 -1.686 1.00 0.00 H +HETATM 148 CA LYN B 5 3.542 0.920 -0.318 1.00 0.00 C +HETATM 149 HA LYN B 5 4.503 1.452 -0.289 1.00 0.00 H +HETATM 150 CB LYN B 5 2.546 2.038 -0.348 1.00 0.00 C +HETATM 151 HB2 LYN B 5 2.710 2.691 -1.178 1.00 0.00 H +HETATM 152 HB3 LYN B 5 1.509 1.648 -0.370 1.00 0.00 H +HETATM 153 CG LYN B 5 2.835 2.892 0.895 1.00 0.00 C +HETATM 154 HG2 LYN B 5 2.743 2.319 1.829 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.863 3.370 0.825 1.00 0.00 H +HETATM 156 CD LYN B 5 1.862 3.976 1.106 1.00 0.00 C +HETATM 157 HD2 LYN B 5 2.267 4.569 1.882 1.00 0.00 H +HETATM 158 HD3 LYN B 5 1.743 4.520 0.165 1.00 0.00 H +HETATM 159 CE LYN B 5 0.529 3.542 1.606 1.00 0.00 C +HETATM 160 HE2 LYN B 5 -0.019 3.050 0.871 1.00 0.00 H +HETATM 161 HE3 LYN B 5 0.477 2.987 2.516 1.00 0.00 H +HETATM 162 NZ LYN B 5 -0.200 4.741 1.750 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.363 5.448 2.217 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.375 5.047 0.752 1.00 0.00 H +HETATM 165 C LYN B 5 3.381 0.027 0.917 1.00 0.00 C +HETATM 166 O LYN B 5 2.287 -0.363 1.292 1.00 0.00 O +ATOM 167 N ALA B 6 4.501 -0.349 1.527 1.00 0.00 N +ATOM 168 H ALA B 6 5.384 -0.084 1.127 1.00 0.00 H +ATOM 169 CA ALA B 6 4.573 -0.951 2.878 1.00 0.00 C +ATOM 170 HA ALA B 6 3.801 -1.714 2.998 1.00 0.00 H +ATOM 171 CB ALA B 6 5.867 -1.689 3.064 1.00 0.00 C +ATOM 172 HB1 ALA B 6 6.764 -1.040 2.900 1.00 0.00 H +ATOM 173 HB2 ALA B 6 5.863 -2.043 4.092 1.00 0.00 H +ATOM 174 HB3 ALA B 6 5.985 -2.581 2.458 1.00 0.00 H +ATOM 175 C ALA B 6 4.357 0.024 4.095 1.00 0.00 C +ATOM 176 O ALA B 6 5.278 0.299 4.919 1.00 0.00 O +ATOM 177 N ALA B 7 3.164 0.606 4.085 1.00 0.00 N +ATOM 178 H ALA B 7 2.444 0.241 3.447 1.00 0.00 H +ATOM 179 CA ALA B 7 2.743 1.478 5.193 1.00 0.00 C +ATOM 180 HA ALA B 7 3.265 1.112 6.062 1.00 0.00 H +ATOM 181 CB ALA B 7 3.208 2.939 4.979 1.00 0.00 C +ATOM 182 HB1 ALA B 7 2.599 3.372 4.187 1.00 0.00 H +ATOM 183 HB2 ALA B 7 3.001 3.503 5.915 1.00 0.00 H +ATOM 184 HB3 ALA B 7 4.275 3.060 4.710 1.00 0.00 H +ATOM 185 C ALA B 7 1.235 1.401 5.464 1.00 0.00 C +ATOM 186 O ALA B 7 0.521 0.844 4.629 1.00 0.00 O +ATOM 187 OXT ALA B 7 0.671 1.968 6.457 1.00 0.00 O TER 188 ALA B 7 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -4.027 -3.192 0.409 1.00 0.00 N -ATOM 2 H ALA A 1 -3.529 -3.411 -0.466 1.00 0.00 H -ATOM 3 H2 ALA A 1 -3.282 -3.010 1.071 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.629 -2.475 0.111 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.850 -4.257 0.854 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.179 -5.041 0.890 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.494 -4.015 2.227 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.331 -3.257 2.095 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.796 -3.501 3.052 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.887 -4.933 2.634 1.00 0.00 H -ATOM 11 C ALA A 1 -5.892 -4.637 -0.183 1.00 0.00 C -ATOM 12 O ALA A 1 -5.710 -5.770 -0.805 1.00 0.00 O -ATOM 13 N ALA A 2 -6.848 -3.788 -0.579 1.00 0.00 N -ATOM 14 H ALA A 2 -6.962 -2.870 -0.127 1.00 0.00 H -ATOM 15 CA ALA A 2 -7.532 -3.980 -1.872 1.00 0.00 C -ATOM 16 HA ALA A 2 -7.425 -5.019 -2.211 1.00 0.00 H -ATOM 17 CB ALA A 2 -9.079 -3.770 -1.732 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -9.576 -3.928 -2.620 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -9.458 -4.315 -0.787 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -9.231 -2.824 -1.378 1.00 0.00 H -ATOM 21 C ALA A 2 -6.965 -3.035 -3.017 1.00 0.00 C -ATOM 22 O ALA A 2 -7.789 -2.597 -3.806 1.00 0.00 O -ATOM 23 N ASP A 3 -5.801 -2.646 -3.008 1.00 0.00 N -ATOM 24 H ASP A 3 -5.116 -3.153 -2.412 1.00 0.00 H -ATOM 25 CA ASP A 3 -5.125 -1.406 -3.537 1.00 0.00 C -ATOM 26 HA ASP A 3 -5.228 -1.296 -4.605 1.00 0.00 H -ATOM 27 CB ASP A 3 -5.775 -0.228 -2.860 1.00 0.00 C -ATOM 28 HB2 ASP A 3 -5.361 0.700 -3.202 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -6.848 -0.163 -2.987 1.00 0.00 H -ATOM 30 CG ASP A 3 -5.736 -0.103 -1.268 1.00 0.00 C -ATOM 31 OD1 ASP A 3 -6.068 -0.897 -0.416 1.00 0.00 O -ATOM 32 OD2 ASP A 3 -5.095 1.007 -0.811 1.00 0.00 O -ATOM 33 HD2 ASP A 3 -4.915 0.983 0.237 1.00 0.00 H -ATOM 34 C ASP A 3 -3.572 -1.380 -3.158 1.00 0.00 C -ATOM 35 O ASP A 3 -3.156 -1.246 -2.004 1.00 0.00 O -ATOM 36 N GLU A 4 -2.683 -1.597 -4.178 1.00 0.00 N -ATOM 37 H GLU A 4 -3.163 -1.877 -5.057 1.00 0.00 H -ATOM 38 CA GLU A 4 -1.266 -1.872 -3.905 1.00 0.00 C -ATOM 39 HA GLU A 4 -0.942 -1.625 -2.958 1.00 0.00 H -ATOM 40 CB GLU A 4 -1.016 -3.442 -4.096 1.00 0.00 C -ATOM 41 HB2 GLU A 4 -1.808 -3.733 -4.742 1.00 0.00 H -ATOM 42 HB3 GLU A 4 -0.043 -3.489 -4.516 1.00 0.00 H -ATOM 43 CG GLU A 4 -0.982 -4.338 -2.882 1.00 0.00 C -ATOM 44 HG2 GLU A 4 -0.667 -5.251 -3.242 1.00 0.00 H -ATOM 45 HG3 GLU A 4 -0.198 -3.934 -2.272 1.00 0.00 H -ATOM 46 CD GLU A 4 -2.212 -4.491 -1.960 1.00 0.00 C -ATOM 47 OE1 GLU A 4 -2.240 -4.790 -0.726 1.00 0.00 O -ATOM 48 OE2 GLU A 4 -3.435 -4.153 -2.503 1.00 0.00 O -ATOM 49 HE2 GLU A 4 -4.290 -4.273 -1.931 1.00 0.00 H -ATOM 50 C GLU A 4 -0.468 -1.017 -4.927 1.00 0.00 C -ATOM 51 O GLU A 4 -0.484 -1.451 -6.094 1.00 0.00 O -HETATM 52 N LYN A 5 0.075 0.171 -4.603 1.00 0.00 N -HETATM 53 H LYN A 5 0.777 0.362 -5.343 1.00 0.00 H -HETATM 54 CA LYN A 5 -0.034 1.075 -3.504 1.00 0.00 C -HETATM 55 HA LYN A 5 0.686 1.895 -3.684 1.00 0.00 H -HETATM 56 CB LYN A 5 -1.376 1.850 -3.673 1.00 0.00 C -HETATM 57 HB2 LYN A 5 -1.703 1.979 -4.664 1.00 0.00 H -HETATM 58 HB3 LYN A 5 -2.284 1.237 -3.305 1.00 0.00 H -HETATM 59 CG LYN A 5 -1.410 3.134 -2.922 1.00 0.00 C -HETATM 60 HG2 LYN A 5 -1.120 3.209 -1.928 1.00 0.00 H -HETATM 61 HG3 LYN A 5 -0.649 3.868 -3.338 1.00 0.00 H -HETATM 62 CD LYN A 5 -2.729 3.831 -3.167 1.00 0.00 C -HETATM 63 HD2 LYN A 5 -2.964 4.231 -4.203 1.00 0.00 H -HETATM 64 HD3 LYN A 5 -3.521 3.381 -2.705 1.00 0.00 H -HETATM 65 CE LYN A 5 -2.727 5.179 -2.446 1.00 0.00 C -HETATM 66 HE2 LYN A 5 -2.595 5.081 -1.355 1.00 0.00 H -HETATM 67 HE3 LYN A 5 -2.080 5.888 -2.841 1.00 0.00 H -HETATM 68 NZ LYN A 5 -4.049 5.843 -2.520 1.00 0.00 N -HETATM 69 HZ2 LYN A 5 -3.921 6.736 -2.928 1.00 0.00 H -HETATM 70 HZ3 LYN A 5 -4.245 6.080 -1.532 1.00 0.00 H -HETATM 71 C LYN A 5 0.208 0.506 -2.084 1.00 0.00 C -HETATM 72 O LYN A 5 -0.754 0.163 -1.301 1.00 0.00 O -ATOM 73 N ALA A 6 1.425 0.435 -1.604 1.00 0.00 N -ATOM 74 H ALA A 6 1.535 -0.081 -0.754 1.00 0.00 H -ATOM 75 CA ALA A 6 2.670 1.222 -1.928 1.00 0.00 C -ATOM 76 HA ALA A 6 3.259 0.865 -1.096 1.00 0.00 H -ATOM 77 CB ALA A 6 3.266 0.802 -3.189 1.00 0.00 C -ATOM 78 HB1 ALA A 6 4.387 0.889 -3.332 1.00 0.00 H -ATOM 79 HB2 ALA A 6 2.856 -0.208 -3.345 1.00 0.00 H -ATOM 80 HB3 ALA A 6 2.817 1.418 -3.946 1.00 0.00 H -ATOM 81 C ALA A 6 2.583 2.755 -1.622 1.00 0.00 C -ATOM 82 O ALA A 6 3.604 3.540 -1.680 1.00 0.00 O -ATOM 83 N ALA A 7 1.405 3.048 -1.089 1.00 0.00 N -ATOM 84 H ALA A 7 0.784 2.314 -1.052 1.00 0.00 H -ATOM 85 CA ALA A 7 1.051 3.937 -0.103 1.00 0.00 C -ATOM 86 HA ALA A 7 1.913 3.733 0.617 1.00 0.00 H -ATOM 87 CB ALA A 7 0.902 5.399 -0.628 1.00 0.00 C -ATOM 88 HB1 ALA A 7 0.183 5.318 -1.418 1.00 0.00 H -ATOM 89 HB2 ALA A 7 0.480 5.991 0.205 1.00 0.00 H -ATOM 90 HB3 ALA A 7 1.767 5.859 -1.049 1.00 0.00 H -ATOM 91 C ALA A 7 -0.344 3.386 0.545 1.00 0.00 C -ATOM 92 O ALA A 7 -1.410 4.075 0.602 1.00 0.00 O -ATOM 93 OXT ALA A 7 -0.238 2.228 0.959 1.00 0.00 O +ATOM 1 N ALA A 1 -1.962 1.014 5.968 1.00 0.00 N +ATOM 2 H ALA A 1 -2.518 0.266 6.438 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.227 1.500 6.512 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.405 0.562 5.247 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.704 2.124 5.452 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.107 2.691 6.267 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.850 3.070 4.526 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.411 2.633 3.613 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.513 3.900 4.222 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.042 3.537 5.119 1.00 0.00 H +ATOM 11 C ALA A 1 -3.982 1.536 4.756 1.00 0.00 C +ATOM 12 O ALA A 1 -4.541 0.648 5.373 1.00 0.00 O +ATOM 13 N ALA A 2 -4.468 1.966 3.562 1.00 0.00 N +ATOM 14 H ALA A 2 -4.027 2.752 3.089 1.00 0.00 H +ATOM 15 CA ALA A 2 -5.302 1.093 2.694 1.00 0.00 C +ATOM 16 HA ALA A 2 -5.582 0.180 3.283 1.00 0.00 H +ATOM 17 CB ALA A 2 -6.583 1.794 2.329 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.159 1.110 1.711 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -7.132 2.088 3.250 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.329 2.690 1.771 1.00 0.00 H +ATOM 21 C ALA A 2 -4.390 0.617 1.496 1.00 0.00 C +ATOM 22 O ALA A 2 -4.622 0.962 0.348 1.00 0.00 O +ATOM 23 N ASP A 3 -3.286 -0.046 1.907 1.00 0.00 N +ATOM 24 H ASP A 3 -3.340 -0.239 2.892 1.00 0.00 H +ATOM 25 CA ASP A 3 -2.032 -0.356 1.198 1.00 0.00 C +ATOM 26 HA ASP A 3 -1.686 0.547 0.759 1.00 0.00 H +ATOM 27 CB ASP A 3 -0.957 -0.913 2.177 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -0.081 -1.420 1.730 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -0.485 -0.061 2.702 1.00 0.00 H +ATOM 30 CG ASP A 3 -1.471 -1.811 3.333 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -1.139 -3.016 3.398 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -2.241 -1.148 4.203 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -2.623 -1.707 4.863 1.00 0.00 H +ATOM 34 C ASP A 3 -2.267 -1.185 -0.065 1.00 0.00 C +ATOM 35 O ASP A 3 -1.804 -2.326 -0.153 1.00 0.00 O +ATOM 36 N GLU A 4 -3.033 -0.739 -1.040 1.00 0.00 N +ATOM 37 H GLU A 4 -3.359 0.209 -0.854 1.00 0.00 H +ATOM 38 CA GLU A 4 -3.428 -1.542 -2.171 1.00 0.00 C +ATOM 39 HA GLU A 4 -2.799 -2.426 -2.194 1.00 0.00 H +ATOM 40 CB GLU A 4 -4.927 -2.006 -1.943 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -5.579 -1.211 -1.434 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -5.366 -2.046 -2.931 1.00 0.00 H +ATOM 43 CG GLU A 4 -5.118 -3.322 -1.078 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -6.027 -3.853 -1.228 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -4.286 -4.011 -1.381 1.00 0.00 H +ATOM 46 CD GLU A 4 -5.011 -3.031 0.425 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -5.646 -2.216 1.094 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -4.142 -3.904 1.023 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -4.064 -3.740 2.013 1.00 0.00 H +ATOM 50 C GLU A 4 -3.265 -0.896 -3.621 1.00 0.00 C +ATOM 51 O GLU A 4 -3.681 -1.584 -4.558 1.00 0.00 O +HETATM 52 N LYN A 5 -2.654 0.319 -3.926 1.00 0.00 N +HETATM 53 H LYN A 5 -2.679 0.583 -4.892 1.00 0.00 H +HETATM 54 CA LYN A 5 -1.968 1.345 -3.091 1.00 0.00 C +HETATM 55 HA LYN A 5 -1.649 2.146 -3.755 1.00 0.00 H +HETATM 56 CB LYN A 5 -3.026 2.140 -2.258 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -3.476 2.861 -2.971 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -3.870 1.513 -2.008 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.646 2.918 -0.996 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -2.568 2.229 -0.155 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.748 3.488 -1.224 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.852 3.874 -0.594 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -4.058 4.657 -1.251 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.764 3.299 -0.528 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.454 4.402 0.753 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -2.848 3.738 1.297 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.943 5.358 0.528 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.604 4.811 1.635 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.251 5.401 2.339 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -5.239 5.374 1.054 1.00 0.00 H +HETATM 71 C LYN A 5 -0.621 0.946 -2.362 1.00 0.00 C +HETATM 72 O LYN A 5 -0.617 0.623 -1.195 1.00 0.00 O +ATOM 73 N ALA A 6 0.542 1.028 -2.961 1.00 0.00 N +ATOM 74 H ALA A 6 1.174 0.593 -2.329 1.00 0.00 H +ATOM 75 CA ALA A 6 0.961 1.447 -4.235 1.00 0.00 C +ATOM 76 HA ALA A 6 2.020 1.257 -4.142 1.00 0.00 H +ATOM 77 CB ALA A 6 0.510 0.507 -5.431 1.00 0.00 C +ATOM 78 HB1 ALA A 6 -0.549 0.773 -5.693 1.00 0.00 H +ATOM 79 HB2 ALA A 6 1.123 0.714 -6.343 1.00 0.00 H +ATOM 80 HB3 ALA A 6 0.685 -0.521 -5.219 1.00 0.00 H +ATOM 81 C ALA A 6 0.635 2.984 -4.561 1.00 0.00 C +ATOM 82 O ALA A 6 0.359 3.317 -5.750 1.00 0.00 O +ATOM 83 N ALA A 7 0.505 3.775 -3.496 1.00 0.00 N +ATOM 84 H ALA A 7 0.672 3.383 -2.574 1.00 0.00 H +ATOM 85 CA ALA A 7 0.193 5.239 -3.502 1.00 0.00 C +ATOM 86 HA ALA A 7 0.806 5.789 -4.157 1.00 0.00 H +ATOM 87 CB ALA A 7 -1.261 5.394 -3.853 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -1.866 4.905 -3.007 1.00 0.00 H +ATOM 89 HB2 ALA A 7 -1.440 6.422 -3.824 1.00 0.00 H +ATOM 90 HB3 ALA A 7 -1.567 5.100 -4.825 1.00 0.00 H +ATOM 91 C ALA A 7 0.407 5.888 -2.135 1.00 0.00 C +ATOM 92 O ALA A 7 1.042 6.926 -2.137 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.079 5.306 -1.120 1.00 0.00 O TER 94 ALA A 7 -ATOM 95 N ALA B 1 -2.764 1.713 0.359 1.00 0.00 N -ATOM 96 H ALA B 1 -1.970 1.184 -0.073 1.00 0.00 H -ATOM 97 H2 ALA B 1 -2.563 2.665 0.349 1.00 0.00 H -ATOM 98 H3 ALA B 1 -3.665 1.530 -0.139 1.00 0.00 H -ATOM 99 CA ALA B 1 -2.860 1.243 1.741 1.00 0.00 C -ATOM 100 HA ALA B 1 -2.033 1.750 2.168 1.00 0.00 H -ATOM 101 CB ALA B 1 -4.216 1.533 2.351 1.00 0.00 C -ATOM 102 HB1 ALA B 1 -5.058 0.961 1.909 1.00 0.00 H -ATOM 103 HB2 ALA B 1 -4.160 1.397 3.400 1.00 0.00 H -ATOM 104 HB3 ALA B 1 -4.437 2.682 2.253 1.00 0.00 H -ATOM 105 C ALA B 1 -2.335 -0.189 1.777 1.00 0.00 C -ATOM 106 O ALA B 1 -3.141 -1.066 2.105 1.00 0.00 O -ATOM 107 N ALA B 2 -1.002 -0.410 1.623 1.00 0.00 N -ATOM 108 H ALA B 2 -0.372 0.354 1.681 1.00 0.00 H -ATOM 109 CA ALA B 2 -0.337 -1.626 1.815 1.00 0.00 C -ATOM 110 HA ALA B 2 -0.886 -2.131 2.675 1.00 0.00 H -ATOM 111 CB ALA B 2 -0.415 -2.521 0.593 1.00 0.00 C -ATOM 112 HB1 ALA B 2 -0.121 -3.572 0.784 1.00 0.00 H -ATOM 113 HB2 ALA B 2 -1.386 -2.599 0.176 1.00 0.00 H -ATOM 114 HB3 ALA B 2 0.348 -2.347 -0.122 1.00 0.00 H -ATOM 115 C ALA B 2 1.166 -1.452 2.115 1.00 0.00 C -ATOM 116 O ALA B 2 1.842 -0.724 1.331 1.00 0.00 O -ATOM 117 N ASP B 3 1.745 -2.101 3.156 1.00 0.00 N -ATOM 118 H ASP B 3 1.216 -2.576 3.823 1.00 0.00 H -ATOM 119 CA ASP B 3 3.224 -2.008 3.464 1.00 0.00 C -ATOM 120 HA ASP B 3 3.495 -0.980 3.605 1.00 0.00 H -ATOM 121 CB ASP B 3 3.594 -2.653 4.872 1.00 0.00 C -ATOM 122 HB2 ASP B 3 3.179 -3.679 4.876 1.00 0.00 H -ATOM 123 HB3 ASP B 3 4.709 -2.485 4.957 1.00 0.00 H -ATOM 124 CG ASP B 3 2.872 -2.004 6.043 1.00 0.00 C -ATOM 125 OD1 ASP B 3 3.427 -1.386 6.976 1.00 0.00 O -ATOM 126 OD2 ASP B 3 1.517 -2.400 6.139 1.00 0.00 O -ATOM 127 HD2 ASP B 3 1.085 -2.415 6.987 1.00 0.00 H -ATOM 128 C ASP B 3 4.128 -2.531 2.286 1.00 0.00 C -ATOM 129 O ASP B 3 4.588 -3.645 2.333 1.00 0.00 O -ATOM 130 N GLU B 4 4.423 -1.599 1.300 1.00 0.00 N -ATOM 131 H GLU B 4 3.901 -0.704 1.348 1.00 0.00 H -ATOM 132 CA GLU B 4 4.976 -1.812 0.025 1.00 0.00 C -ATOM 133 HA GLU B 4 5.802 -2.452 0.089 1.00 0.00 H -ATOM 134 CB GLU B 4 3.795 -2.415 -0.808 1.00 0.00 C -ATOM 135 HB2 GLU B 4 3.377 -3.254 -0.164 1.00 0.00 H -ATOM 136 HB3 GLU B 4 3.067 -1.572 -0.834 1.00 0.00 H -ATOM 137 CG GLU B 4 4.062 -2.817 -2.281 1.00 0.00 C -ATOM 138 HG2 GLU B 4 4.552 -2.030 -2.833 1.00 0.00 H -ATOM 139 HG3 GLU B 4 4.784 -3.648 -2.227 1.00 0.00 H -ATOM 140 CD GLU B 4 2.806 -3.438 -2.830 1.00 0.00 C -ATOM 141 OE1 GLU B 4 2.580 -4.689 -2.938 1.00 0.00 O -ATOM 142 OE2 GLU B 4 1.932 -2.520 -3.361 1.00 0.00 O -ATOM 143 HE2 GLU B 4 1.255 -2.793 -3.850 1.00 0.00 H -ATOM 144 C GLU B 4 5.622 -0.432 -0.516 1.00 0.00 C -ATOM 145 O GLU B 4 6.167 -0.460 -1.588 1.00 0.00 O -HETATM 146 N LYN B 5 5.589 0.800 0.025 1.00 0.00 N -HETATM 147 H LYN B 5 6.055 1.517 -0.496 1.00 0.00 H -HETATM 148 CA LYN B 5 5.483 1.274 1.334 1.00 0.00 C -HETATM 149 HA LYN B 5 5.949 2.267 1.484 1.00 0.00 H -HETATM 150 CB LYN B 5 4.035 1.566 1.744 1.00 0.00 C -HETATM 151 HB2 LYN B 5 3.528 1.878 0.859 1.00 0.00 H -HETATM 152 HB3 LYN B 5 3.609 0.620 2.172 1.00 0.00 H -HETATM 153 CG LYN B 5 3.786 2.554 2.940 1.00 0.00 C -HETATM 154 HG2 LYN B 5 4.375 2.335 3.742 1.00 0.00 H -HETATM 155 HG3 LYN B 5 4.024 3.626 2.622 1.00 0.00 H -HETATM 156 CD LYN B 5 2.274 2.336 3.297 1.00 0.00 C -HETATM 157 HD2 LYN B 5 1.633 1.966 2.409 1.00 0.00 H -HETATM 158 HD3 LYN B 5 2.122 1.481 3.883 1.00 0.00 H -HETATM 159 CE LYN B 5 1.728 3.638 4.030 1.00 0.00 C -HETATM 160 HE2 LYN B 5 1.824 3.406 5.084 1.00 0.00 H -HETATM 161 HE3 LYN B 5 2.290 4.488 3.601 1.00 0.00 H -HETATM 162 NZ LYN B 5 0.443 3.939 3.701 1.00 0.00 N -HETATM 163 HZ2 LYN B 5 0.165 3.487 2.878 1.00 0.00 H -HETATM 164 HZ3 LYN B 5 0.383 4.977 3.737 1.00 0.00 H -HETATM 165 C LYN B 5 6.385 0.639 2.433 1.00 0.00 C -HETATM 166 O LYN B 5 5.907 -0.027 3.254 1.00 0.00 O -ATOM 167 N ALA B 6 7.724 0.809 2.424 1.00 0.00 N -ATOM 168 H ALA B 6 8.185 0.342 3.147 1.00 0.00 H -ATOM 169 CA ALA B 6 8.646 1.408 1.404 1.00 0.00 C -ATOM 170 HA ALA B 6 9.533 1.723 1.891 1.00 0.00 H -ATOM 171 CB ALA B 6 9.090 0.282 0.512 1.00 0.00 C -ATOM 172 HB1 ALA B 6 9.397 -0.556 1.127 1.00 0.00 H -ATOM 173 HB2 ALA B 6 8.298 -0.118 -0.006 1.00 0.00 H -ATOM 174 HB3 ALA B 6 9.797 0.694 -0.251 1.00 0.00 H -ATOM 175 C ALA B 6 8.219 2.694 0.656 1.00 0.00 C -ATOM 176 O ALA B 6 8.153 2.673 -0.514 1.00 0.00 O -ATOM 177 N ALA B 7 7.946 3.758 1.437 1.00 0.00 N -ATOM 178 H ALA B 7 7.968 3.624 2.452 1.00 0.00 H -ATOM 179 CA ALA B 7 7.436 5.014 1.095 1.00 0.00 C -ATOM 180 HA ALA B 7 8.040 5.473 0.306 1.00 0.00 H -ATOM 181 CB ALA B 7 5.982 4.883 0.629 1.00 0.00 C -ATOM 182 HB1 ALA B 7 5.294 4.940 1.488 1.00 0.00 H -ATOM 183 HB2 ALA B 7 5.604 5.664 -0.065 1.00 0.00 H -ATOM 184 HB3 ALA B 7 5.815 3.901 0.170 1.00 0.00 H -ATOM 185 C ALA B 7 7.511 6.050 2.315 1.00 0.00 C -ATOM 186 O ALA B 7 7.569 5.576 3.464 1.00 0.00 O -ATOM 187 OXT ALA B 7 7.558 7.226 1.998 1.00 0.00 O +ATOM 95 N ALA B 1 -1.321 -4.665 1.215 1.00 0.00 N +ATOM 96 H ALA B 1 -0.575 -3.982 1.105 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.385 -4.861 2.215 1.00 0.00 H +ATOM 98 H3 ALA B 1 -2.174 -4.156 0.940 1.00 0.00 H +ATOM 99 CA ALA B 1 -1.047 -5.862 0.430 1.00 0.00 C +ATOM 100 HA ALA B 1 -0.392 -6.518 0.933 1.00 0.00 H +ATOM 101 CB ALA B 1 -2.433 -6.428 0.163 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -2.969 -5.657 -0.395 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -2.417 -7.247 -0.540 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -2.921 -6.799 1.085 1.00 0.00 H +ATOM 105 C ALA B 1 -0.345 -5.595 -0.885 1.00 0.00 C +ATOM 106 O ALA B 1 0.503 -6.413 -1.286 1.00 0.00 O +ATOM 107 N ALA B 2 -0.649 -4.467 -1.552 1.00 0.00 N +ATOM 108 H ALA B 2 -1.237 -3.753 -1.161 1.00 0.00 H +ATOM 109 CA ALA B 2 0.208 -4.107 -2.680 1.00 0.00 C +ATOM 110 HA ALA B 2 0.461 -4.971 -3.243 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.548 -3.279 -3.710 1.00 0.00 C +ATOM 112 HB1 ALA B 2 0.007 -3.287 -4.635 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.436 -3.820 -3.848 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -0.779 -2.248 -3.337 1.00 0.00 H +ATOM 115 C ALA B 2 1.462 -3.317 -2.097 1.00 0.00 C +ATOM 116 O ALA B 2 1.586 -2.106 -2.309 1.00 0.00 O +ATOM 117 N ASP B 3 2.282 -4.037 -1.354 1.00 0.00 N +ATOM 118 H ASP B 3 2.026 -4.998 -1.293 1.00 0.00 H +ATOM 119 CA ASP B 3 3.352 -3.435 -0.561 1.00 0.00 C +ATOM 120 HA ASP B 3 2.876 -2.630 0.010 1.00 0.00 H +ATOM 121 CB ASP B 3 3.737 -4.405 0.581 1.00 0.00 C +ATOM 122 HB2 ASP B 3 4.199 -5.265 0.045 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.298 -3.858 1.359 1.00 0.00 H +ATOM 124 CG ASP B 3 2.445 -5.086 1.229 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.182 -6.258 1.440 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.447 -4.211 1.650 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.658 -4.664 1.923 1.00 0.00 H +ATOM 128 C ASP B 3 4.531 -2.684 -1.301 1.00 0.00 C +ATOM 129 O ASP B 3 5.607 -2.395 -0.745 1.00 0.00 O +ATOM 130 N GLU B 4 4.344 -2.278 -2.590 1.00 0.00 N +ATOM 131 H GLU B 4 3.482 -2.632 -3.062 1.00 0.00 H +ATOM 132 CA GLU B 4 4.809 -1.036 -3.164 1.00 0.00 C +ATOM 133 HA GLU B 4 5.884 -1.138 -3.200 1.00 0.00 H +ATOM 134 CB GLU B 4 4.361 -0.851 -4.607 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.316 -0.622 -4.699 1.00 0.00 H +ATOM 136 HB3 GLU B 4 4.948 0.057 -4.931 1.00 0.00 H +ATOM 137 CG GLU B 4 4.617 -2.017 -5.693 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.250 -1.699 -6.658 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.697 -2.165 -5.758 1.00 0.00 H +ATOM 140 CD GLU B 4 3.855 -3.324 -5.429 1.00 0.00 C +ATOM 141 OE1 GLU B 4 4.380 -4.420 -5.782 1.00 0.00 O +ATOM 142 OE2 GLU B 4 2.725 -3.227 -4.674 1.00 0.00 O +ATOM 143 HE2 GLU B 4 2.434 -4.043 -4.275 1.00 0.00 H +ATOM 144 C GLU B 4 4.535 0.242 -2.343 1.00 0.00 C +ATOM 145 O GLU B 4 5.278 1.188 -2.473 1.00 0.00 O +HETATM 146 N LYN B 5 3.486 0.222 -1.435 1.00 0.00 N +HETATM 147 H LYN B 5 2.897 -0.597 -1.375 1.00 0.00 H +HETATM 148 CA LYN B 5 3.477 0.990 -0.219 1.00 0.00 C +HETATM 149 HA LYN B 5 4.441 1.524 -0.144 1.00 0.00 H +HETATM 150 CB LYN B 5 2.436 2.098 -0.191 1.00 0.00 C +HETATM 151 HB2 LYN B 5 2.521 2.714 -1.055 1.00 0.00 H +HETATM 152 HB3 LYN B 5 1.414 1.777 -0.244 1.00 0.00 H +HETATM 153 CG LYN B 5 2.798 2.961 1.065 1.00 0.00 C +HETATM 154 HG2 LYN B 5 2.648 2.294 1.898 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.829 3.312 1.080 1.00 0.00 H +HETATM 156 CD LYN B 5 1.826 4.026 1.343 1.00 0.00 C +HETATM 157 HD2 LYN B 5 2.063 4.524 2.275 1.00 0.00 H +HETATM 158 HD3 LYN B 5 2.007 4.717 0.551 1.00 0.00 H +HETATM 159 CE LYN B 5 0.379 3.629 1.510 1.00 0.00 C +HETATM 160 HE2 LYN B 5 0.090 2.738 0.959 1.00 0.00 H +HETATM 161 HE3 LYN B 5 0.346 3.287 2.536 1.00 0.00 H +HETATM 162 NZ LYN B 5 -0.558 4.730 1.431 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 -0.069 5.460 1.918 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.420 5.000 0.453 1.00 0.00 H +HETATM 165 C LYN B 5 3.381 -0.031 0.943 1.00 0.00 C +HETATM 166 O LYN B 5 2.329 -0.601 1.096 1.00 0.00 O +ATOM 167 N ALA B 6 4.471 -0.208 1.747 1.00 0.00 N +ATOM 168 H ALA B 6 5.337 0.214 1.474 1.00 0.00 H +ATOM 169 CA ALA B 6 4.469 -0.977 2.971 1.00 0.00 C +ATOM 170 HA ALA B 6 3.695 -1.738 2.925 1.00 0.00 H +ATOM 171 CB ALA B 6 5.873 -1.669 3.029 1.00 0.00 C +ATOM 172 HB1 ALA B 6 6.628 -0.814 3.009 1.00 0.00 H +ATOM 173 HB2 ALA B 6 6.021 -2.206 3.927 1.00 0.00 H +ATOM 174 HB3 ALA B 6 5.956 -2.439 2.307 1.00 0.00 H +ATOM 175 C ALA B 6 4.221 -0.035 4.139 1.00 0.00 C +ATOM 176 O ALA B 6 5.057 0.139 5.037 1.00 0.00 O +ATOM 177 N ALA B 7 3.024 0.588 4.211 1.00 0.00 N +ATOM 178 H ALA B 7 2.423 0.470 3.431 1.00 0.00 H +ATOM 179 CA ALA B 7 2.570 1.509 5.240 1.00 0.00 C +ATOM 180 HA ALA B 7 3.120 1.333 6.171 1.00 0.00 H +ATOM 181 CB ALA B 7 2.959 2.967 4.819 1.00 0.00 C +ATOM 182 HB1 ALA B 7 2.197 3.392 4.183 1.00 0.00 H +ATOM 183 HB2 ALA B 7 2.975 3.526 5.759 1.00 0.00 H +ATOM 184 HB3 ALA B 7 3.957 2.939 4.326 1.00 0.00 H +ATOM 185 C ALA B 7 1.069 1.431 5.557 1.00 0.00 C +ATOM 186 O ALA B 7 0.314 0.939 4.699 1.00 0.00 O +ATOM 187 OXT ALA B 7 0.621 2.003 6.557 1.00 0.00 O TER 188 ALA B 7 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -3.702 -2.625 0.852 1.00 0.00 N -ATOM 2 H ALA A 1 -2.889 -2.860 0.307 1.00 0.00 H -ATOM 3 H2 ALA A 1 -3.355 -2.112 1.655 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.298 -2.058 0.246 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.395 -3.880 1.324 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.575 -4.556 1.585 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.204 -3.632 2.610 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.777 -2.654 2.553 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.551 -3.611 3.498 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.982 -4.415 2.819 1.00 0.00 H -ATOM 11 C ALA A 1 -5.364 -4.486 0.327 1.00 0.00 C -ATOM 12 O ALA A 1 -5.370 -5.637 0.058 1.00 0.00 O -ATOM 13 N ALA A 2 -6.377 -3.658 -0.105 1.00 0.00 N -ATOM 14 H ALA A 2 -6.231 -2.707 -0.009 1.00 0.00 H -ATOM 15 CA ALA A 2 -7.191 -4.046 -1.271 1.00 0.00 C -ATOM 16 HA ALA A 2 -6.826 -5.053 -1.565 1.00 0.00 H -ATOM 17 CB ALA A 2 -8.640 -4.180 -0.792 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -9.180 -5.063 -1.210 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -8.613 -4.228 0.277 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -9.120 -3.174 -0.981 1.00 0.00 H -ATOM 21 C ALA A 2 -6.812 -3.104 -2.446 1.00 0.00 C -ATOM 22 O ALA A 2 -7.690 -2.455 -3.052 1.00 0.00 O -ATOM 23 N ASP A 3 -5.486 -2.775 -2.553 1.00 0.00 N -ATOM 24 H ASP A 3 -4.780 -3.492 -2.170 1.00 0.00 H -ATOM 25 CA ASP A 3 -5.011 -1.474 -3.091 1.00 0.00 C -ATOM 26 HA ASP A 3 -5.167 -1.671 -4.165 1.00 0.00 H -ATOM 27 CB ASP A 3 -5.725 -0.223 -2.524 1.00 0.00 C -ATOM 28 HB2 ASP A 3 -5.119 0.529 -3.006 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -6.701 -0.161 -2.897 1.00 0.00 H -ATOM 30 CG ASP A 3 -5.562 -0.039 -0.984 1.00 0.00 C -ATOM 31 OD1 ASP A 3 -5.954 -0.895 -0.128 1.00 0.00 O -ATOM 32 OD2 ASP A 3 -4.920 1.101 -0.575 1.00 0.00 O -ATOM 33 HD2 ASP A 3 -4.977 1.182 0.367 1.00 0.00 H -ATOM 34 C ASP A 3 -3.470 -1.404 -2.841 1.00 0.00 C -ATOM 35 O ASP A 3 -3.005 -1.462 -1.720 1.00 0.00 O -ATOM 36 N GLU A 4 -2.711 -1.655 -3.909 1.00 0.00 N -ATOM 37 H GLU A 4 -3.072 -1.531 -4.831 1.00 0.00 H -ATOM 38 CA GLU A 4 -1.293 -1.932 -3.842 1.00 0.00 C -ATOM 39 HA GLU A 4 -0.937 -1.568 -2.915 1.00 0.00 H -ATOM 40 CB GLU A 4 -1.135 -3.417 -3.972 1.00 0.00 C -ATOM 41 HB2 GLU A 4 -1.865 -3.784 -4.628 1.00 0.00 H -ATOM 42 HB3 GLU A 4 -0.143 -3.521 -4.368 1.00 0.00 H -ATOM 43 CG GLU A 4 -1.151 -4.234 -2.716 1.00 0.00 C -ATOM 44 HG2 GLU A 4 -0.830 -5.253 -2.952 1.00 0.00 H -ATOM 45 HG3 GLU A 4 -0.417 -3.793 -1.967 1.00 0.00 H -ATOM 46 CD GLU A 4 -2.481 -4.494 -2.068 1.00 0.00 C -ATOM 47 OE1 GLU A 4 -2.601 -4.316 -0.848 1.00 0.00 O -ATOM 48 OE2 GLU A 4 -3.522 -4.763 -2.957 1.00 0.00 O -ATOM 49 HE2 GLU A 4 -4.379 -4.571 -2.560 1.00 0.00 H -ATOM 50 C GLU A 4 -0.587 -1.116 -4.958 1.00 0.00 C -ATOM 51 O GLU A 4 -0.438 -1.582 -6.102 1.00 0.00 O -HETATM 52 N LYN A 5 -0.180 0.163 -4.807 1.00 0.00 N -HETATM 53 H LYN A 5 0.295 0.521 -5.663 1.00 0.00 H -HETATM 54 CA LYN A 5 -0.400 1.122 -3.731 1.00 0.00 C -HETATM 55 HA LYN A 5 0.305 1.852 -3.951 1.00 0.00 H -HETATM 56 CB LYN A 5 -1.809 1.807 -3.921 1.00 0.00 C -HETATM 57 HB2 LYN A 5 -2.061 1.929 -4.994 1.00 0.00 H -HETATM 58 HB3 LYN A 5 -2.479 1.170 -3.347 1.00 0.00 H -HETATM 59 CG LYN A 5 -1.813 3.219 -3.333 1.00 0.00 C -HETATM 60 HG2 LYN A 5 -1.295 3.068 -2.394 1.00 0.00 H -HETATM 61 HG3 LYN A 5 -1.239 3.825 -4.051 1.00 0.00 H -HETATM 62 CD LYN A 5 -3.147 3.923 -3.178 1.00 0.00 C -HETATM 63 HD2 LYN A 5 -3.651 3.952 -4.108 1.00 0.00 H -HETATM 64 HD3 LYN A 5 -3.756 3.344 -2.469 1.00 0.00 H -HETATM 65 CE LYN A 5 -2.826 5.404 -2.765 1.00 0.00 C -HETATM 66 HE2 LYN A 5 -2.003 5.329 -2.088 1.00 0.00 H -HETATM 67 HE3 LYN A 5 -2.498 6.094 -3.555 1.00 0.00 H -HETATM 68 NZ LYN A 5 -3.916 6.057 -1.996 1.00 0.00 N -HETATM 69 HZ2 LYN A 5 -3.519 6.861 -1.591 1.00 0.00 H -HETATM 70 HZ3 LYN A 5 -4.116 5.554 -1.179 1.00 0.00 H -HETATM 71 C LYN A 5 -0.082 0.621 -2.284 1.00 0.00 C -HETATM 72 O LYN A 5 -0.984 0.370 -1.475 1.00 0.00 O -ATOM 73 N ALA A 6 1.170 0.414 -1.882 1.00 0.00 N -ATOM 74 H ALA A 6 1.268 -0.020 -0.941 1.00 0.00 H -ATOM 75 CA ALA A 6 2.368 1.088 -2.348 1.00 0.00 C -ATOM 76 HA ALA A 6 3.162 0.807 -1.672 1.00 0.00 H -ATOM 77 CB ALA A 6 2.874 0.575 -3.700 1.00 0.00 C -ATOM 78 HB1 ALA A 6 3.932 0.632 -3.836 1.00 0.00 H -ATOM 79 HB2 ALA A 6 2.742 -0.505 -3.803 1.00 0.00 H -ATOM 80 HB3 ALA A 6 2.315 1.013 -4.516 1.00 0.00 H -ATOM 81 C ALA A 6 2.322 2.661 -2.195 1.00 0.00 C -ATOM 82 O ALA A 6 2.829 3.450 -2.973 1.00 0.00 O -ATOM 83 N ALA A 7 1.606 2.911 -1.091 1.00 0.00 N -ATOM 84 H ALA A 7 1.258 2.084 -0.602 1.00 0.00 H -ATOM 85 CA ALA A 7 1.325 4.119 -0.329 1.00 0.00 C -ATOM 86 HA ALA A 7 2.127 4.170 0.425 1.00 0.00 H -ATOM 87 CB ALA A 7 1.187 5.286 -1.246 1.00 0.00 C -ATOM 88 HB1 ALA A 7 0.595 5.084 -2.141 1.00 0.00 H -ATOM 89 HB2 ALA A 7 0.611 6.107 -0.733 1.00 0.00 H -ATOM 90 HB3 ALA A 7 2.172 5.661 -1.497 1.00 0.00 H -ATOM 91 C ALA A 7 0.097 3.757 0.543 1.00 0.00 C -ATOM 92 O ALA A 7 -0.953 4.452 0.405 1.00 0.00 O -ATOM 93 OXT ALA A 7 0.081 2.570 0.986 1.00 0.00 O +ATOM 1 N ALA A 1 -1.989 1.223 5.811 1.00 0.00 N +ATOM 2 H ALA A 1 -2.477 0.546 6.421 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.129 1.530 6.285 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.734 0.775 4.959 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.854 2.291 5.378 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.086 2.632 6.349 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.149 3.313 4.547 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.668 2.857 3.706 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.930 3.959 4.156 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.411 3.850 5.109 1.00 0.00 H +ATOM 11 C ALA A 1 -4.159 1.673 4.889 1.00 0.00 C +ATOM 12 O ALA A 1 -4.875 1.189 5.752 1.00 0.00 O +ATOM 13 N ALA A 2 -4.359 1.744 3.574 1.00 0.00 N +ATOM 14 H ALA A 2 -3.698 2.197 3.006 1.00 0.00 H +ATOM 15 CA ALA A 2 -5.332 1.023 2.782 1.00 0.00 C +ATOM 16 HA ALA A 2 -5.971 0.360 3.405 1.00 0.00 H +ATOM 17 CB ALA A 2 -6.309 2.159 2.263 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -7.117 1.754 1.645 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -6.846 2.602 3.091 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -5.757 2.890 1.720 1.00 0.00 H +ATOM 21 C ALA A 2 -4.501 0.415 1.646 1.00 0.00 C +ATOM 22 O ALA A 2 -4.634 0.839 0.488 1.00 0.00 O +ATOM 23 N ASP A 3 -3.422 -0.345 1.996 1.00 0.00 N +ATOM 24 H ASP A 3 -3.377 -0.707 2.960 1.00 0.00 H +ATOM 25 CA ASP A 3 -2.219 -0.454 1.183 1.00 0.00 C +ATOM 26 HA ASP A 3 -1.928 0.547 0.840 1.00 0.00 H +ATOM 27 CB ASP A 3 -1.039 -0.951 2.123 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -0.301 -1.574 1.603 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -0.341 -0.161 2.482 1.00 0.00 H +ATOM 30 CG ASP A 3 -1.497 -1.763 3.376 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -1.506 -2.985 3.379 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -2.076 -1.020 4.312 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -2.356 -1.576 5.003 1.00 0.00 H +ATOM 34 C ASP A 3 -2.325 -1.190 -0.150 1.00 0.00 C +ATOM 35 O ASP A 3 -1.630 -2.247 -0.399 1.00 0.00 O +ATOM 36 N GLU A 4 -3.159 -0.733 -1.089 1.00 0.00 N +ATOM 37 H GLU A 4 -3.740 0.062 -0.836 1.00 0.00 H +ATOM 38 CA GLU A 4 -3.486 -1.506 -2.331 1.00 0.00 C +ATOM 39 HA GLU A 4 -2.881 -2.401 -2.423 1.00 0.00 H +ATOM 40 CB GLU A 4 -4.989 -1.922 -2.129 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -5.604 -1.073 -1.714 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -5.356 -2.222 -3.081 1.00 0.00 H +ATOM 43 CG GLU A 4 -5.246 -3.131 -1.165 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -6.281 -3.394 -1.139 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -4.749 -4.009 -1.502 1.00 0.00 H +ATOM 46 CD GLU A 4 -4.910 -2.905 0.322 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -5.606 -2.198 1.029 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.887 -3.707 0.790 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -3.700 -3.773 1.722 1.00 0.00 H +ATOM 50 C GLU A 4 -3.322 -0.720 -3.645 1.00 0.00 C +ATOM 51 O GLU A 4 -3.802 -1.280 -4.654 1.00 0.00 O +HETATM 52 N LYN A 5 -2.804 0.448 -3.901 1.00 0.00 N +HETATM 53 H LYN A 5 -2.973 0.796 -4.839 1.00 0.00 H +HETATM 54 CA LYN A 5 -2.098 1.467 -3.155 1.00 0.00 C +HETATM 55 HA LYN A 5 -1.829 2.150 -3.914 1.00 0.00 H +HETATM 56 CB LYN A 5 -3.138 2.176 -2.208 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -3.759 2.799 -2.845 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -3.891 1.494 -1.793 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.572 3.121 -1.117 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -2.095 2.665 -0.263 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.811 3.715 -1.641 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.744 3.997 -0.596 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.970 4.811 -1.349 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.631 3.318 -0.471 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.458 4.566 0.751 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -3.224 3.804 1.488 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.604 5.296 0.690 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.583 5.399 1.188 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.198 6.093 1.810 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.883 5.968 0.360 1.00 0.00 H +HETATM 71 C LYN A 5 -0.792 1.026 -2.388 1.00 0.00 C +HETATM 72 O LYN A 5 -0.768 0.756 -1.207 1.00 0.00 O +ATOM 73 N ALA A 6 0.361 1.006 -3.015 1.00 0.00 N +ATOM 74 H ALA A 6 1.136 0.762 -2.437 1.00 0.00 H +ATOM 75 CA ALA A 6 0.820 1.511 -4.304 1.00 0.00 C +ATOM 76 HA ALA A 6 1.856 1.339 -4.283 1.00 0.00 H +ATOM 77 CB ALA A 6 0.318 0.524 -5.384 1.00 0.00 C +ATOM 78 HB1 ALA A 6 -0.696 0.766 -5.693 1.00 0.00 H +ATOM 79 HB2 ALA A 6 0.981 0.802 -6.222 1.00 0.00 H +ATOM 80 HB3 ALA A 6 0.593 -0.506 -5.224 1.00 0.00 H +ATOM 81 C ALA A 6 0.551 3.034 -4.541 1.00 0.00 C +ATOM 82 O ALA A 6 0.521 3.409 -5.704 1.00 0.00 O +ATOM 83 N ALA A 7 0.310 3.811 -3.519 1.00 0.00 N +ATOM 84 H ALA A 7 0.142 3.351 -2.676 1.00 0.00 H +ATOM 85 CA ALA A 7 0.322 5.254 -3.558 1.00 0.00 C +ATOM 86 HA ALA A 7 1.106 5.580 -4.215 1.00 0.00 H +ATOM 87 CB ALA A 7 -1.032 5.808 -4.119 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -1.919 5.470 -3.447 1.00 0.00 H +ATOM 89 HB2 ALA A 7 -0.974 6.905 -4.065 1.00 0.00 H +ATOM 90 HB3 ALA A 7 -1.224 5.548 -5.115 1.00 0.00 H +ATOM 91 C ALA A 7 0.518 5.896 -2.177 1.00 0.00 C +ATOM 92 O ALA A 7 1.333 6.880 -2.087 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.162 5.479 -1.216 1.00 0.00 O TER 94 ALA A 7 -ATOM 95 N ALA B 1 -2.398 1.988 0.484 1.00 0.00 N -ATOM 96 H ALA B 1 -1.472 1.696 0.038 1.00 0.00 H -ATOM 97 H2 ALA B 1 -2.454 3.045 0.436 1.00 0.00 H -ATOM 98 H3 ALA B 1 -3.147 1.743 -0.154 1.00 0.00 H -ATOM 99 CA ALA B 1 -2.386 1.436 1.885 1.00 0.00 C -ATOM 100 HA ALA B 1 -1.630 2.023 2.339 1.00 0.00 H -ATOM 101 CB ALA B 1 -3.779 1.667 2.577 1.00 0.00 C -ATOM 102 HB1 ALA B 1 -4.528 0.957 2.259 1.00 0.00 H -ATOM 103 HB2 ALA B 1 -3.631 1.492 3.634 1.00 0.00 H -ATOM 104 HB3 ALA B 1 -4.187 2.640 2.501 1.00 0.00 H -ATOM 105 C ALA B 1 -1.979 -0.040 1.969 1.00 0.00 C -ATOM 106 O ALA B 1 -2.678 -0.896 2.580 1.00 0.00 O -ATOM 107 N ALA B 2 -0.746 -0.328 1.567 1.00 0.00 N -ATOM 108 H ALA B 2 -0.178 0.420 1.148 1.00 0.00 H -ATOM 109 CA ALA B 2 -0.054 -1.572 1.757 1.00 0.00 C -ATOM 110 HA ALA B 2 -0.513 -2.091 2.638 1.00 0.00 H -ATOM 111 CB ALA B 2 -0.135 -2.420 0.493 1.00 0.00 C -ATOM 112 HB1 ALA B 2 -0.013 -3.431 0.820 1.00 0.00 H -ATOM 113 HB2 ALA B 2 -1.145 -2.341 0.077 1.00 0.00 H -ATOM 114 HB3 ALA B 2 0.687 -2.169 -0.265 1.00 0.00 H -ATOM 115 C ALA B 2 1.377 -1.353 2.196 1.00 0.00 C -ATOM 116 O ALA B 2 1.897 -0.325 1.765 1.00 0.00 O -ATOM 117 N ASP B 3 1.944 -2.163 3.074 1.00 0.00 N -ATOM 118 H ASP B 3 1.313 -2.828 3.438 1.00 0.00 H -ATOM 119 CA ASP B 3 3.290 -2.219 3.644 1.00 0.00 C -ATOM 120 HA ASP B 3 3.462 -1.314 4.116 1.00 0.00 H -ATOM 121 CB ASP B 3 3.369 -3.275 4.773 1.00 0.00 C -ATOM 122 HB2 ASP B 3 3.260 -4.258 4.340 1.00 0.00 H -ATOM 123 HB3 ASP B 3 4.342 -3.132 5.305 1.00 0.00 H -ATOM 124 CG ASP B 3 2.202 -2.965 5.843 1.00 0.00 C -ATOM 125 OD1 ASP B 3 2.294 -2.236 6.777 1.00 0.00 O -ATOM 126 OD2 ASP B 3 0.997 -3.401 5.402 1.00 0.00 O -ATOM 127 HD2 ASP B 3 0.223 -3.168 5.876 1.00 0.00 H -ATOM 128 C ASP B 3 4.398 -2.390 2.570 1.00 0.00 C -ATOM 129 O ASP B 3 5.073 -3.437 2.498 1.00 0.00 O -ATOM 130 N GLU B 4 4.512 -1.406 1.725 1.00 0.00 N -ATOM 131 H GLU B 4 3.967 -0.537 1.916 1.00 0.00 H -ATOM 132 CA GLU B 4 5.006 -1.507 0.318 1.00 0.00 C -ATOM 133 HA GLU B 4 5.816 -2.198 0.149 1.00 0.00 H -ATOM 134 CB GLU B 4 3.730 -2.008 -0.510 1.00 0.00 C -ATOM 135 HB2 GLU B 4 3.201 -2.777 0.147 1.00 0.00 H -ATOM 136 HB3 GLU B 4 3.082 -1.196 -0.582 1.00 0.00 H -ATOM 137 CG GLU B 4 4.019 -2.730 -1.862 1.00 0.00 C -ATOM 138 HG2 GLU B 4 4.323 -2.085 -2.653 1.00 0.00 H -ATOM 139 HG3 GLU B 4 4.835 -3.454 -1.705 1.00 0.00 H -ATOM 140 CD GLU B 4 2.799 -3.383 -2.543 1.00 0.00 C -ATOM 141 OE1 GLU B 4 2.813 -4.556 -2.728 1.00 0.00 O -ATOM 142 OE2 GLU B 4 1.731 -2.590 -2.850 1.00 0.00 O -ATOM 143 HE2 GLU B 4 0.997 -3.057 -3.325 1.00 0.00 H -ATOM 144 C GLU B 4 5.573 -0.231 -0.369 1.00 0.00 C -ATOM 145 O GLU B 4 5.952 -0.242 -1.542 1.00 0.00 O -HETATM 146 N LYN B 5 5.598 0.986 0.147 1.00 0.00 N -HETATM 147 H LYN B 5 5.992 1.704 -0.428 1.00 0.00 H -HETATM 148 CA LYN B 5 5.449 1.522 1.534 1.00 0.00 C -HETATM 149 HA LYN B 5 5.689 2.547 1.382 1.00 0.00 H -HETATM 150 CB LYN B 5 3.990 1.643 2.025 1.00 0.00 C -HETATM 151 HB2 LYN B 5 3.329 1.506 1.182 1.00 0.00 H -HETATM 152 HB3 LYN B 5 3.789 0.882 2.726 1.00 0.00 H -HETATM 153 CG LYN B 5 3.707 3.054 2.691 1.00 0.00 C -HETATM 154 HG2 LYN B 5 4.532 3.228 3.376 1.00 0.00 H -HETATM 155 HG3 LYN B 5 3.610 3.828 1.977 1.00 0.00 H -HETATM 156 CD LYN B 5 2.306 2.979 3.367 1.00 0.00 C -HETATM 157 HD2 LYN B 5 1.695 2.170 2.946 1.00 0.00 H -HETATM 158 HD3 LYN B 5 2.492 2.832 4.438 1.00 0.00 H -HETATM 159 CE LYN B 5 1.552 4.224 3.428 1.00 0.00 C -HETATM 160 HE2 LYN B 5 2.049 4.896 4.119 1.00 0.00 H -HETATM 161 HE3 LYN B 5 1.536 4.653 2.455 1.00 0.00 H -HETATM 162 NZ LYN B 5 0.131 3.978 3.930 1.00 0.00 N -HETATM 163 HZ2 LYN B 5 -0.308 3.711 3.057 1.00 0.00 H -HETATM 164 HZ3 LYN B 5 -0.169 4.928 4.016 1.00 0.00 H -HETATM 165 C LYN B 5 6.424 1.021 2.714 1.00 0.00 C -HETATM 166 O LYN B 5 5.938 0.593 3.770 1.00 0.00 O -ATOM 167 N ALA B 6 7.757 1.059 2.662 1.00 0.00 N -ATOM 168 H ALA B 6 8.216 0.680 3.539 1.00 0.00 H -ATOM 169 CA ALA B 6 8.672 1.319 1.551 1.00 0.00 C -ATOM 170 HA ALA B 6 9.618 1.533 1.985 1.00 0.00 H -ATOM 171 CB ALA B 6 8.936 -0.041 0.859 1.00 0.00 C -ATOM 172 HB1 ALA B 6 9.257 -0.787 1.562 1.00 0.00 H -ATOM 173 HB2 ALA B 6 8.038 -0.381 0.308 1.00 0.00 H -ATOM 174 HB3 ALA B 6 9.797 0.054 0.135 1.00 0.00 H -ATOM 175 C ALA B 6 8.464 2.668 0.645 1.00 0.00 C -ATOM 176 O ALA B 6 8.900 2.773 -0.497 1.00 0.00 O -ATOM 177 N ALA B 7 7.905 3.739 1.227 1.00 0.00 N -ATOM 178 H ALA B 7 7.646 3.637 2.199 1.00 0.00 H -ATOM 179 CA ALA B 7 7.529 5.075 0.696 1.00 0.00 C -ATOM 180 HA ALA B 7 8.467 5.430 0.145 1.00 0.00 H -ATOM 181 CB ALA B 7 6.297 5.046 -0.273 1.00 0.00 C -ATOM 182 HB1 ALA B 7 5.412 4.748 0.331 1.00 0.00 H -ATOM 183 HB2 ALA B 7 6.248 6.021 -0.733 1.00 0.00 H -ATOM 184 HB3 ALA B 7 6.444 4.294 -1.067 1.00 0.00 H -ATOM 185 C ALA B 7 7.239 6.016 1.815 1.00 0.00 C -ATOM 186 O ALA B 7 6.927 5.461 2.889 1.00 0.00 O -ATOM 187 OXT ALA B 7 7.252 7.242 1.541 1.00 0.00 O +ATOM 95 N ALA B 1 -1.124 -4.402 1.101 1.00 0.00 N +ATOM 96 H ALA B 1 -0.208 -4.167 1.456 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.743 -4.410 1.875 1.00 0.00 H +ATOM 98 H3 ALA B 1 -1.516 -3.626 0.587 1.00 0.00 H +ATOM 99 CA ALA B 1 -1.112 -5.688 0.324 1.00 0.00 C +ATOM 100 HA ALA B 1 -0.462 -6.338 0.927 1.00 0.00 H +ATOM 101 CB ALA B 1 -2.413 -6.418 0.197 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -3.081 -5.784 -0.432 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -2.265 -7.376 -0.282 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -2.857 -6.517 1.229 1.00 0.00 H +ATOM 105 C ALA B 1 -0.409 -5.547 -0.984 1.00 0.00 C +ATOM 106 O ALA B 1 0.454 -6.335 -1.358 1.00 0.00 O +ATOM 107 N ALA B 2 -0.671 -4.480 -1.771 1.00 0.00 N +ATOM 108 H ALA B 2 -1.256 -3.747 -1.406 1.00 0.00 H +ATOM 109 CA ALA B 2 0.260 -4.043 -2.831 1.00 0.00 C +ATOM 110 HA ALA B 2 0.741 -4.886 -3.357 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.549 -3.198 -3.866 1.00 0.00 C +ATOM 112 HB1 ALA B 2 0.018 -2.799 -4.736 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.328 -3.887 -4.264 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -1.057 -2.310 -3.362 1.00 0.00 H +ATOM 115 C ALA B 2 1.304 -3.227 -2.146 1.00 0.00 C +ATOM 116 O ALA B 2 1.296 -2.000 -2.098 1.00 0.00 O +ATOM 117 N ASP B 3 2.260 -3.939 -1.587 1.00 0.00 N +ATOM 118 H ASP B 3 2.147 -4.934 -1.693 1.00 0.00 H +ATOM 119 CA ASP B 3 3.249 -3.406 -0.606 1.00 0.00 C +ATOM 120 HA ASP B 3 2.665 -2.668 -0.090 1.00 0.00 H +ATOM 121 CB ASP B 3 3.607 -4.447 0.426 1.00 0.00 C +ATOM 122 HB2 ASP B 3 4.144 -5.305 -0.009 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.233 -4.087 1.228 1.00 0.00 H +ATOM 124 CG ASP B 3 2.454 -5.040 1.095 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.390 -6.266 1.241 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.521 -4.102 1.557 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.769 -4.449 2.002 1.00 0.00 H +ATOM 128 C ASP B 3 4.370 -2.550 -1.201 1.00 0.00 C +ATOM 129 O ASP B 3 5.347 -2.169 -0.562 1.00 0.00 O +ATOM 130 N GLU B 4 4.266 -2.233 -2.534 1.00 0.00 N +ATOM 131 H GLU B 4 3.526 -2.749 -3.100 1.00 0.00 H +ATOM 132 CA GLU B 4 4.820 -0.974 -3.117 1.00 0.00 C +ATOM 133 HA GLU B 4 5.866 -0.958 -3.314 1.00 0.00 H +ATOM 134 CB GLU B 4 4.043 -0.705 -4.430 1.00 0.00 C +ATOM 135 HB2 GLU B 4 2.992 -0.713 -4.282 1.00 0.00 H +ATOM 136 HB3 GLU B 4 4.391 0.313 -4.647 1.00 0.00 H +ATOM 137 CG GLU B 4 4.539 -1.629 -5.594 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.337 -1.187 -6.536 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.615 -1.620 -5.469 1.00 0.00 H +ATOM 140 CD GLU B 4 3.982 -3.026 -5.661 1.00 0.00 C +ATOM 141 OE1 GLU B 4 4.538 -3.932 -6.274 1.00 0.00 O +ATOM 142 OE2 GLU B 4 2.819 -3.263 -5.065 1.00 0.00 O +ATOM 143 HE2 GLU B 4 2.546 -4.171 -5.273 1.00 0.00 H +ATOM 144 C GLU B 4 4.621 0.275 -2.183 1.00 0.00 C +ATOM 145 O GLU B 4 5.533 1.138 -2.140 1.00 0.00 O +HETATM 146 N LYN B 5 3.511 0.252 -1.426 1.00 0.00 N +HETATM 147 H LYN B 5 2.843 -0.525 -1.537 1.00 0.00 H +HETATM 148 CA LYN B 5 3.509 1.020 -0.173 1.00 0.00 C +HETATM 149 HA LYN B 5 4.489 1.536 -0.028 1.00 0.00 H +HETATM 150 CB LYN B 5 2.368 2.094 -0.199 1.00 0.00 C +HETATM 151 HB2 LYN B 5 2.560 2.756 -1.047 1.00 0.00 H +HETATM 152 HB3 LYN B 5 1.373 1.619 -0.233 1.00 0.00 H +HETATM 153 CG LYN B 5 2.620 3.020 1.083 1.00 0.00 C +HETATM 154 HG2 LYN B 5 2.426 2.348 1.887 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.657 3.348 1.070 1.00 0.00 H +HETATM 156 CD LYN B 5 1.759 4.245 1.259 1.00 0.00 C +HETATM 157 HD2 LYN B 5 2.185 4.859 2.038 1.00 0.00 H +HETATM 158 HD3 LYN B 5 1.904 4.762 0.309 1.00 0.00 H +HETATM 159 CE LYN B 5 0.298 3.871 1.489 1.00 0.00 C +HETATM 160 HE2 LYN B 5 -0.137 3.301 0.634 1.00 0.00 H +HETATM 161 HE3 LYN B 5 0.113 3.421 2.472 1.00 0.00 H +HETATM 162 NZ LYN B 5 -0.481 5.050 1.637 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.105 5.662 2.130 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.633 5.386 0.682 1.00 0.00 H +HETATM 165 C LYN B 5 3.365 0.025 0.978 1.00 0.00 C +HETATM 166 O LYN B 5 2.264 -0.487 1.048 1.00 0.00 O +ATOM 167 N ALA B 6 4.376 -0.076 1.892 1.00 0.00 N +ATOM 168 H ALA B 6 5.177 0.562 1.819 1.00 0.00 H +ATOM 169 CA ALA B 6 4.337 -0.916 3.107 1.00 0.00 C +ATOM 170 HA ALA B 6 3.499 -1.560 3.081 1.00 0.00 H +ATOM 171 CB ALA B 6 5.602 -1.862 3.146 1.00 0.00 C +ATOM 172 HB1 ALA B 6 6.578 -1.257 2.984 1.00 0.00 H +ATOM 173 HB2 ALA B 6 5.697 -2.359 4.144 1.00 0.00 H +ATOM 174 HB3 ALA B 6 5.505 -2.614 2.352 1.00 0.00 H +ATOM 175 C ALA B 6 4.136 0.000 4.309 1.00 0.00 C +ATOM 176 O ALA B 6 4.981 0.042 5.205 1.00 0.00 O +ATOM 177 N ALA B 7 3.079 0.791 4.262 1.00 0.00 N +ATOM 178 H ALA B 7 2.406 0.602 3.539 1.00 0.00 H +ATOM 179 CA ALA B 7 2.561 1.644 5.306 1.00 0.00 C +ATOM 180 HA ALA B 7 2.953 1.331 6.304 1.00 0.00 H +ATOM 181 CB ALA B 7 2.957 3.115 5.044 1.00 0.00 C +ATOM 182 HB1 ALA B 7 2.518 3.560 4.183 1.00 0.00 H +ATOM 183 HB2 ALA B 7 2.666 3.692 5.911 1.00 0.00 H +ATOM 184 HB3 ALA B 7 4.026 3.283 4.932 1.00 0.00 H +ATOM 185 C ALA B 7 1.032 1.529 5.450 1.00 0.00 C +ATOM 186 O ALA B 7 0.339 1.096 4.461 1.00 0.00 O +ATOM 187 OXT ALA B 7 0.589 1.934 6.575 1.00 0.00 O TER 188 ALA B 7 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -3.933 -2.767 1.005 1.00 0.00 N -ATOM 2 H ALA A 1 -3.607 -3.226 0.174 1.00 0.00 H -ATOM 3 H2 ALA A 1 -3.162 -2.549 1.578 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.414 -1.881 0.757 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.908 -3.644 1.711 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.315 -4.288 2.354 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.755 -2.801 2.721 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.351 -2.082 2.196 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.123 -2.351 3.527 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.431 -3.381 3.283 1.00 0.00 H -ATOM 11 C ALA A 1 -5.701 -4.415 0.649 1.00 0.00 C -ATOM 12 O ALA A 1 -5.493 -5.621 0.487 1.00 0.00 O -ATOM 13 N ALA A 2 -6.582 -3.738 -0.097 1.00 0.00 N -ATOM 14 H ALA A 2 -6.715 -2.784 0.085 1.00 0.00 H -ATOM 15 CA ALA A 2 -7.158 -4.351 -1.294 1.00 0.00 C -ATOM 16 HA ALA A 2 -6.622 -5.256 -1.672 1.00 0.00 H -ATOM 17 CB ALA A 2 -8.658 -4.625 -0.996 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -9.087 -5.006 -1.882 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -8.805 -5.222 -0.134 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -9.104 -3.662 -0.853 1.00 0.00 H -ATOM 21 C ALA A 2 -6.874 -3.296 -2.395 1.00 0.00 C -ATOM 22 O ALA A 2 -7.691 -3.113 -3.288 1.00 0.00 O -ATOM 23 N ASP A 3 -5.660 -2.736 -2.313 1.00 0.00 N -ATOM 24 H ASP A 3 -5.052 -3.263 -1.652 1.00 0.00 H -ATOM 25 CA ASP A 3 -5.062 -1.680 -3.037 1.00 0.00 C -ATOM 26 HA ASP A 3 -5.339 -1.695 -4.117 1.00 0.00 H -ATOM 27 CB ASP A 3 -5.561 -0.337 -2.536 1.00 0.00 C -ATOM 28 HB2 ASP A 3 -5.100 0.536 -3.106 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -6.626 -0.365 -2.747 1.00 0.00 H -ATOM 30 CG ASP A 3 -5.375 -0.182 -1.067 1.00 0.00 C -ATOM 31 OD1 ASP A 3 -5.902 -0.802 -0.124 1.00 0.00 O -ATOM 32 OD2 ASP A 3 -4.478 0.823 -0.809 1.00 0.00 O -ATOM 33 HD2 ASP A 3 -3.977 0.811 0.036 1.00 0.00 H -ATOM 34 C ASP A 3 -3.585 -1.643 -2.798 1.00 0.00 C -ATOM 35 O ASP A 3 -3.180 -1.672 -1.642 1.00 0.00 O -ATOM 36 N GLU A 4 -2.836 -1.741 -3.869 1.00 0.00 N -ATOM 37 H GLU A 4 -3.130 -1.640 -4.814 1.00 0.00 H -ATOM 38 CA GLU A 4 -1.385 -1.879 -3.839 1.00 0.00 C -ATOM 39 HA GLU A 4 -0.911 -1.586 -2.918 1.00 0.00 H -ATOM 40 CB GLU A 4 -1.151 -3.375 -4.060 1.00 0.00 C -ATOM 41 HB2 GLU A 4 -1.736 -3.713 -4.920 1.00 0.00 H -ATOM 42 HB3 GLU A 4 -0.133 -3.444 -4.402 1.00 0.00 H -ATOM 43 CG GLU A 4 -1.171 -4.290 -2.772 1.00 0.00 C -ATOM 44 HG2 GLU A 4 -0.771 -5.258 -3.061 1.00 0.00 H -ATOM 45 HG3 GLU A 4 -0.375 -3.896 -2.057 1.00 0.00 H -ATOM 46 CD GLU A 4 -2.472 -4.562 -2.043 1.00 0.00 C -ATOM 47 OE1 GLU A 4 -2.588 -4.508 -0.804 1.00 0.00 O -ATOM 48 OE2 GLU A 4 -3.557 -4.550 -2.863 1.00 0.00 O -ATOM 49 HE2 GLU A 4 -4.390 -4.495 -2.433 1.00 0.00 H -ATOM 50 C GLU A 4 -0.705 -1.018 -4.971 1.00 0.00 C -ATOM 51 O GLU A 4 -0.690 -1.352 -6.134 1.00 0.00 O -HETATM 52 N LYN A 5 -0.232 0.209 -4.699 1.00 0.00 N -HETATM 53 H LYN A 5 0.215 0.576 -5.549 1.00 0.00 H -HETATM 54 CA LYN A 5 -0.392 1.089 -3.529 1.00 0.00 C -HETATM 55 HA LYN A 5 0.186 1.976 -3.697 1.00 0.00 H -HETATM 56 CB LYN A 5 -1.854 1.633 -3.556 1.00 0.00 C -HETATM 57 HB2 LYN A 5 -2.122 1.935 -4.623 1.00 0.00 H -HETATM 58 HB3 LYN A 5 -2.519 0.899 -3.226 1.00 0.00 H -HETATM 59 CG LYN A 5 -2.031 2.862 -2.715 1.00 0.00 C -HETATM 60 HG2 LYN A 5 -1.987 2.651 -1.610 1.00 0.00 H -HETATM 61 HG3 LYN A 5 -1.206 3.523 -2.906 1.00 0.00 H -HETATM 62 CD LYN A 5 -3.378 3.525 -3.049 1.00 0.00 C -HETATM 63 HD2 LYN A 5 -3.369 3.825 -4.117 1.00 0.00 H -HETATM 64 HD3 LYN A 5 -4.283 2.960 -2.753 1.00 0.00 H -HETATM 65 CE LYN A 5 -3.412 4.876 -2.263 1.00 0.00 C -HETATM 66 HE2 LYN A 5 -3.140 4.619 -1.235 1.00 0.00 H -HETATM 67 HE3 LYN A 5 -2.747 5.575 -2.800 1.00 0.00 H -HETATM 68 NZ LYN A 5 -4.746 5.416 -2.188 1.00 0.00 N -HETATM 69 HZ2 LYN A 5 -4.696 5.968 -1.299 1.00 0.00 H -HETATM 70 HZ3 LYN A 5 -5.363 4.675 -2.173 1.00 0.00 H -HETATM 71 C LYN A 5 0.023 0.460 -2.096 1.00 0.00 C -HETATM 72 O LYN A 5 -0.843 0.269 -1.246 1.00 0.00 O -ATOM 73 N ALA A 6 1.296 0.270 -1.829 1.00 0.00 N -ATOM 74 H ALA A 6 1.408 -0.220 -0.960 1.00 0.00 H -ATOM 75 CA ALA A 6 2.492 0.963 -2.365 1.00 0.00 C -ATOM 76 HA ALA A 6 3.315 0.477 -1.789 1.00 0.00 H -ATOM 77 CB ALA A 6 2.715 0.647 -3.796 1.00 0.00 C -ATOM 78 HB1 ALA A 6 3.805 0.444 -4.008 1.00 0.00 H -ATOM 79 HB2 ALA A 6 2.179 -0.238 -4.111 1.00 0.00 H -ATOM 80 HB3 ALA A 6 2.378 1.462 -4.431 1.00 0.00 H -ATOM 81 C ALA A 6 2.529 2.487 -2.058 1.00 0.00 C -ATOM 82 O ALA A 6 3.450 3.231 -2.398 1.00 0.00 O -ATOM 83 N ALA A 7 1.484 2.966 -1.418 1.00 0.00 N -ATOM 84 H ALA A 7 0.837 2.266 -1.128 1.00 0.00 H -ATOM 85 CA ALA A 7 1.237 4.184 -0.588 1.00 0.00 C -ATOM 86 HA ALA A 7 2.139 4.289 -0.025 1.00 0.00 H -ATOM 87 CB ALA A 7 1.022 5.414 -1.439 1.00 0.00 C -ATOM 88 HB1 ALA A 7 0.554 5.189 -2.337 1.00 0.00 H -ATOM 89 HB2 ALA A 7 0.600 6.248 -0.857 1.00 0.00 H -ATOM 90 HB3 ALA A 7 2.036 5.686 -1.741 1.00 0.00 H -ATOM 91 C ALA A 7 0.073 3.745 0.373 1.00 0.00 C -ATOM 92 O ALA A 7 -0.988 4.340 0.543 1.00 0.00 O -ATOM 93 OXT ALA A 7 0.175 2.564 0.781 1.00 0.00 O +ATOM 1 N ALA A 1 -1.846 1.653 5.787 1.00 0.00 N +ATOM 2 H ALA A 1 -2.185 1.284 6.657 1.00 0.00 H +ATOM 3 H2 ALA A 1 -0.920 2.056 5.842 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.674 0.933 5.113 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.729 2.772 5.414 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.993 3.193 6.381 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.935 3.863 4.652 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.353 3.421 3.854 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.716 4.424 4.071 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.398 4.527 5.309 1.00 0.00 H +ATOM 11 C ALA A 1 -4.039 2.169 4.800 1.00 0.00 C +ATOM 12 O ALA A 1 -4.896 1.783 5.578 1.00 0.00 O +ATOM 13 N ALA A 2 -4.057 1.968 3.477 1.00 0.00 N +ATOM 14 H ALA A 2 -3.296 2.310 2.936 1.00 0.00 H +ATOM 15 CA ALA A 2 -5.044 1.097 2.894 1.00 0.00 C +ATOM 16 HA ALA A 2 -5.377 0.279 3.525 1.00 0.00 H +ATOM 17 CB ALA A 2 -6.338 1.847 2.675 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -6.960 1.123 2.236 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -6.706 2.038 3.634 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -6.198 2.704 2.035 1.00 0.00 H +ATOM 21 C ALA A 2 -4.462 0.469 1.682 1.00 0.00 C +ATOM 22 O ALA A 2 -4.708 0.779 0.585 1.00 0.00 O +ATOM 23 N ASP A 3 -3.394 -0.268 1.960 1.00 0.00 N +ATOM 24 H ASP A 3 -3.390 -0.610 2.916 1.00 0.00 H +ATOM 25 CA ASP A 3 -2.078 -0.477 1.289 1.00 0.00 C +ATOM 26 HA ASP A 3 -1.649 0.548 1.015 1.00 0.00 H +ATOM 27 CB ASP A 3 -1.116 -1.122 2.292 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -0.366 -1.597 1.683 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -0.493 -0.336 2.677 1.00 0.00 H +ATOM 30 CG ASP A 3 -1.687 -1.945 3.485 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -1.509 -3.129 3.665 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -2.465 -1.185 4.363 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -2.830 -1.743 5.036 1.00 0.00 H +ATOM 34 C ASP A 3 -2.187 -1.168 -0.077 1.00 0.00 C +ATOM 35 O ASP A 3 -1.656 -2.259 -0.271 1.00 0.00 O +ATOM 36 N GLU A 4 -2.980 -0.697 -1.009 1.00 0.00 N +ATOM 37 H GLU A 4 -3.552 0.079 -0.691 1.00 0.00 H +ATOM 38 CA GLU A 4 -3.411 -1.327 -2.208 1.00 0.00 C +ATOM 39 HA GLU A 4 -2.960 -2.257 -2.343 1.00 0.00 H +ATOM 40 CB GLU A 4 -4.890 -1.651 -2.080 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -5.361 -0.879 -1.414 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -5.288 -1.687 -3.032 1.00 0.00 H +ATOM 43 CG GLU A 4 -5.137 -2.994 -1.367 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -6.201 -3.411 -1.453 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -4.435 -3.746 -1.818 1.00 0.00 H +ATOM 46 CD GLU A 4 -5.040 -2.972 0.134 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -5.763 -2.392 0.939 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -3.967 -3.617 0.566 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -3.816 -3.435 1.456 1.00 0.00 H +ATOM 50 C GLU A 4 -3.166 -0.579 -3.590 1.00 0.00 C +ATOM 51 O GLU A 4 -3.502 -1.193 -4.584 1.00 0.00 O +HETATM 52 N LYN A 5 -2.733 0.712 -3.755 1.00 0.00 N +HETATM 53 H LYN A 5 -2.722 0.897 -4.717 1.00 0.00 H +HETATM 54 CA LYN A 5 -2.161 1.729 -2.918 1.00 0.00 C +HETATM 55 HA LYN A 5 -1.808 2.433 -3.620 1.00 0.00 H +HETATM 56 CB LYN A 5 -3.273 2.457 -2.189 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -3.839 3.021 -2.875 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -3.897 1.616 -1.859 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.934 3.262 -0.890 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -2.708 2.650 -0.034 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -2.020 3.874 -1.119 1.00 0.00 H +HETATM 62 CD LYN A 5 -4.066 4.234 -0.508 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -4.208 4.993 -1.330 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -5.001 3.789 -0.174 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.515 4.966 0.728 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -3.408 4.233 1.512 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.499 5.418 0.524 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.466 6.001 1.186 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -4.105 6.404 2.043 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.639 6.734 0.460 1.00 0.00 H +HETATM 71 C LYN A 5 -0.813 1.318 -2.204 1.00 0.00 C +HETATM 72 O LYN A 5 -0.778 1.089 -1.020 1.00 0.00 O +ATOM 73 N ALA A 6 0.302 1.080 -2.941 1.00 0.00 N +ATOM 74 H ALA A 6 0.942 0.493 -2.410 1.00 0.00 H +ATOM 75 CA ALA A 6 0.807 1.548 -4.293 1.00 0.00 C +ATOM 76 HA ALA A 6 1.775 1.117 -4.300 1.00 0.00 H +ATOM 77 CB ALA A 6 0.043 0.786 -5.373 1.00 0.00 C +ATOM 78 HB1 ALA A 6 -0.920 1.210 -5.459 1.00 0.00 H +ATOM 79 HB2 ALA A 6 0.676 1.014 -6.248 1.00 0.00 H +ATOM 80 HB3 ALA A 6 -0.097 -0.262 -5.287 1.00 0.00 H +ATOM 81 C ALA A 6 0.701 3.088 -4.552 1.00 0.00 C +ATOM 82 O ALA A 6 0.846 3.506 -5.678 1.00 0.00 O +ATOM 83 N ALA A 7 0.495 3.855 -3.519 1.00 0.00 N +ATOM 84 H ALA A 7 0.362 3.310 -2.670 1.00 0.00 H +ATOM 85 CA ALA A 7 0.288 5.255 -3.559 1.00 0.00 C +ATOM 86 HA ALA A 7 0.980 5.694 -4.299 1.00 0.00 H +ATOM 87 CB ALA A 7 -1.173 5.590 -3.969 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -1.908 5.015 -3.332 1.00 0.00 H +ATOM 89 HB2 ALA A 7 -1.217 6.681 -3.757 1.00 0.00 H +ATOM 90 HB3 ALA A 7 -1.252 5.438 -5.020 1.00 0.00 H +ATOM 91 C ALA A 7 0.631 5.878 -2.215 1.00 0.00 C +ATOM 92 O ALA A 7 1.682 6.535 -2.093 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.169 5.657 -1.262 1.00 0.00 O TER 94 ALA A 7 -ATOM 95 N ALA B 1 -2.291 1.807 0.641 1.00 0.00 N -ATOM 96 H ALA B 1 -1.689 1.211 0.012 1.00 0.00 H -ATOM 97 H2 ALA B 1 -1.884 2.748 0.567 1.00 0.00 H -ATOM 98 H3 ALA B 1 -3.210 1.786 0.302 1.00 0.00 H -ATOM 99 CA ALA B 1 -2.108 1.433 2.103 1.00 0.00 C -ATOM 100 HA ALA B 1 -1.191 1.858 2.555 1.00 0.00 H -ATOM 101 CB ALA B 1 -3.324 1.940 2.848 1.00 0.00 C -ATOM 102 HB1 ALA B 1 -4.255 1.563 2.355 1.00 0.00 H -ATOM 103 HB2 ALA B 1 -3.412 1.540 3.890 1.00 0.00 H -ATOM 104 HB3 ALA B 1 -3.320 3.057 2.888 1.00 0.00 H -ATOM 105 C ALA B 1 -1.893 -0.052 2.199 1.00 0.00 C -ATOM 106 O ALA B 1 -2.872 -0.779 2.413 1.00 0.00 O -ATOM 107 N ALA B 2 -0.678 -0.488 1.911 1.00 0.00 N -ATOM 108 H ALA B 2 0.051 0.223 1.830 1.00 0.00 H -ATOM 109 CA ALA B 2 -0.114 -1.871 1.849 1.00 0.00 C -ATOM 110 HA ALA B 2 -0.571 -2.505 2.472 1.00 0.00 H -ATOM 111 CB ALA B 2 -0.382 -2.454 0.505 1.00 0.00 C -ATOM 112 HB1 ALA B 2 -0.272 -3.595 0.586 1.00 0.00 H -ATOM 113 HB2 ALA B 2 -1.385 -2.210 0.124 1.00 0.00 H -ATOM 114 HB3 ALA B 2 0.371 -2.150 -0.270 1.00 0.00 H -ATOM 115 C ALA B 2 1.420 -1.776 2.167 1.00 0.00 C -ATOM 116 O ALA B 2 1.973 -0.763 1.718 1.00 0.00 O -ATOM 117 N ASP B 3 2.029 -2.769 2.824 1.00 0.00 N -ATOM 118 H ASP B 3 1.475 -3.555 3.049 1.00 0.00 H -ATOM 119 CA ASP B 3 3.446 -2.642 3.345 1.00 0.00 C -ATOM 120 HA ASP B 3 3.496 -1.631 3.742 1.00 0.00 H -ATOM 121 CB ASP B 3 3.679 -3.761 4.375 1.00 0.00 C -ATOM 122 HB2 ASP B 3 3.744 -4.786 4.023 1.00 0.00 H -ATOM 123 HB3 ASP B 3 4.554 -3.595 4.930 1.00 0.00 H -ATOM 124 CG ASP B 3 2.522 -3.686 5.395 1.00 0.00 C -ATOM 125 OD1 ASP B 3 2.643 -3.099 6.464 1.00 0.00 O -ATOM 126 OD2 ASP B 3 1.430 -4.433 5.034 1.00 0.00 O -ATOM 127 HD2 ASP B 3 0.731 -4.362 5.681 1.00 0.00 H -ATOM 128 C ASP B 3 4.493 -2.800 2.237 1.00 0.00 C -ATOM 129 O ASP B 3 5.140 -3.850 2.006 1.00 0.00 O -ATOM 130 N GLU B 4 4.576 -1.746 1.419 1.00 0.00 N -ATOM 131 H GLU B 4 4.003 -0.932 1.649 1.00 0.00 H -ATOM 132 CA GLU B 4 5.053 -1.812 0.017 1.00 0.00 C -ATOM 133 HA GLU B 4 5.915 -2.451 -0.022 1.00 0.00 H -ATOM 134 CB GLU B 4 3.901 -2.519 -0.768 1.00 0.00 C -ATOM 135 HB2 GLU B 4 3.637 -3.472 -0.356 1.00 0.00 H -ATOM 136 HB3 GLU B 4 3.054 -1.906 -0.632 1.00 0.00 H -ATOM 137 CG GLU B 4 3.955 -2.825 -2.285 1.00 0.00 C -ATOM 138 HG2 GLU B 4 4.391 -1.940 -2.761 1.00 0.00 H -ATOM 139 HG3 GLU B 4 4.669 -3.640 -2.430 1.00 0.00 H -ATOM 140 CD GLU B 4 2.619 -3.335 -2.790 1.00 0.00 C -ATOM 141 OE1 GLU B 4 2.124 -4.473 -2.567 1.00 0.00 O -ATOM 142 OE2 GLU B 4 1.859 -2.460 -3.427 1.00 0.00 O -ATOM 143 HE2 GLU B 4 0.952 -2.786 -3.436 1.00 0.00 H -ATOM 144 C GLU B 4 5.553 -0.433 -0.560 1.00 0.00 C -ATOM 145 O GLU B 4 5.855 -0.432 -1.736 1.00 0.00 O -HETATM 146 N LYN B 5 5.528 0.723 0.103 1.00 0.00 N -HETATM 147 H LYN B 5 5.775 1.455 -0.580 1.00 0.00 H -HETATM 148 CA LYN B 5 5.311 1.104 1.494 1.00 0.00 C -HETATM 149 HA LYN B 5 5.490 2.178 1.299 1.00 0.00 H -HETATM 150 CB LYN B 5 3.874 1.290 2.046 1.00 0.00 C -HETATM 151 HB2 LYN B 5 3.203 1.335 1.113 1.00 0.00 H -HETATM 152 HB3 LYN B 5 3.664 0.427 2.745 1.00 0.00 H -HETATM 153 CG LYN B 5 3.551 2.600 2.890 1.00 0.00 C -HETATM 154 HG2 LYN B 5 4.199 2.526 3.766 1.00 0.00 H -HETATM 155 HG3 LYN B 5 3.828 3.492 2.303 1.00 0.00 H -HETATM 156 CD LYN B 5 2.068 2.561 3.350 1.00 0.00 C -HETATM 157 HD2 LYN B 5 1.461 2.002 2.624 1.00 0.00 H -HETATM 158 HD3 LYN B 5 2.029 2.026 4.335 1.00 0.00 H -HETATM 159 CE LYN B 5 1.588 3.993 3.640 1.00 0.00 C -HETATM 160 HE2 LYN B 5 1.954 4.363 4.667 1.00 0.00 H -HETATM 161 HE3 LYN B 5 1.852 4.717 2.878 1.00 0.00 H -HETATM 162 NZ LYN B 5 0.103 4.104 3.562 1.00 0.00 N -HETATM 163 HZ2 LYN B 5 -0.093 3.948 2.575 1.00 0.00 H -HETATM 164 HZ3 LYN B 5 -0.148 5.069 3.695 1.00 0.00 H -HETATM 165 C LYN B 5 6.360 0.665 2.522 1.00 0.00 C -HETATM 166 O LYN B 5 5.971 0.160 3.628 1.00 0.00 O -ATOM 167 N ALA B 6 7.716 0.742 2.383 1.00 0.00 N -ATOM 168 H ALA B 6 8.283 0.435 3.135 1.00 0.00 H -ATOM 169 CA ALA B 6 8.583 1.158 1.285 1.00 0.00 C -ATOM 170 HA ALA B 6 9.489 1.466 1.751 1.00 0.00 H -ATOM 171 CB ALA B 6 8.971 -0.137 0.538 1.00 0.00 C -ATOM 172 HB1 ALA B 6 9.530 -0.782 1.163 1.00 0.00 H -ATOM 173 HB2 ALA B 6 8.135 -0.770 0.082 1.00 0.00 H -ATOM 174 HB3 ALA B 6 9.682 0.172 -0.275 1.00 0.00 H -ATOM 175 C ALA B 6 8.097 2.342 0.420 1.00 0.00 C -ATOM 176 O ALA B 6 8.050 2.185 -0.815 1.00 0.00 O -ATOM 177 N ALA B 7 7.570 3.391 1.071 1.00 0.00 N -ATOM 178 H ALA B 7 7.767 3.325 2.069 1.00 0.00 H -ATOM 179 CA ALA B 7 7.144 4.726 0.572 1.00 0.00 C -ATOM 180 HA ALA B 7 7.858 5.256 -0.152 1.00 0.00 H -ATOM 181 CB ALA B 7 5.778 4.629 -0.256 1.00 0.00 C -ATOM 182 HB1 ALA B 7 5.019 4.156 0.292 1.00 0.00 H -ATOM 183 HB2 ALA B 7 5.447 5.668 -0.450 1.00 0.00 H -ATOM 184 HB3 ALA B 7 5.975 4.104 -1.205 1.00 0.00 H -ATOM 185 C ALA B 7 6.899 5.589 1.780 1.00 0.00 C -ATOM 186 O ALA B 7 6.320 5.104 2.800 1.00 0.00 O -ATOM 187 OXT ALA B 7 7.543 6.661 1.696 1.00 0.00 O +ATOM 95 N ALA B 1 -1.240 -4.582 1.193 1.00 0.00 N +ATOM 96 H ALA B 1 -0.300 -4.374 1.500 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.729 -4.787 2.063 1.00 0.00 H +ATOM 98 H3 ALA B 1 -1.680 -3.767 0.701 1.00 0.00 H +ATOM 99 CA ALA B 1 -1.130 -5.752 0.288 1.00 0.00 C +ATOM 100 HA ALA B 1 -0.533 -6.595 0.800 1.00 0.00 H +ATOM 101 CB ALA B 1 -2.541 -6.264 -0.130 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -3.002 -5.577 -0.786 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -2.441 -7.171 -0.579 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -3.107 -6.302 0.767 1.00 0.00 H +ATOM 105 C ALA B 1 -0.347 -5.416 -0.989 1.00 0.00 C +ATOM 106 O ALA B 1 0.645 -6.094 -1.272 1.00 0.00 O +ATOM 107 N ALA B 2 -0.794 -4.379 -1.794 1.00 0.00 N +ATOM 108 H ALA B 2 -1.488 -3.750 -1.406 1.00 0.00 H +ATOM 109 CA ALA B 2 0.043 -3.785 -2.877 1.00 0.00 C +ATOM 110 HA ALA B 2 0.545 -4.580 -3.464 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.804 -2.872 -3.728 1.00 0.00 C +ATOM 112 HB1 ALA B 2 -0.404 -2.586 -4.683 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.814 -3.291 -3.892 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -0.913 -1.945 -3.169 1.00 0.00 H +ATOM 115 C ALA B 2 1.201 -2.997 -2.342 1.00 0.00 C +ATOM 116 O ALA B 2 1.252 -1.741 -2.451 1.00 0.00 O +ATOM 117 N ASP B 3 2.078 -3.725 -1.609 1.00 0.00 N +ATOM 118 H ASP B 3 1.878 -4.700 -1.637 1.00 0.00 H +ATOM 119 CA ASP B 3 3.031 -3.211 -0.614 1.00 0.00 C +ATOM 120 HA ASP B 3 2.580 -2.450 0.025 1.00 0.00 H +ATOM 121 CB ASP B 3 3.640 -4.383 0.260 1.00 0.00 C +ATOM 122 HB2 ASP B 3 4.156 -5.076 -0.369 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.282 -3.974 1.017 1.00 0.00 H +ATOM 124 CG ASP B 3 2.584 -5.023 1.098 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.469 -6.256 1.277 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.504 -4.261 1.510 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.891 -4.744 2.028 1.00 0.00 H +ATOM 128 C ASP B 3 4.238 -2.480 -1.382 1.00 0.00 C +ATOM 129 O ASP B 3 5.233 -2.191 -0.731 1.00 0.00 O +ATOM 130 N GLU B 4 4.189 -2.098 -2.650 1.00 0.00 N +ATOM 131 H GLU B 4 3.432 -2.512 -3.180 1.00 0.00 H +ATOM 132 CA GLU B 4 4.766 -0.875 -3.198 1.00 0.00 C +ATOM 133 HA GLU B 4 5.857 -0.947 -3.150 1.00 0.00 H +ATOM 134 CB GLU B 4 4.062 -0.545 -4.525 1.00 0.00 C +ATOM 135 HB2 GLU B 4 3.049 -0.688 -4.483 1.00 0.00 H +ATOM 136 HB3 GLU B 4 4.212 0.549 -4.695 1.00 0.00 H +ATOM 137 CG GLU B 4 4.579 -1.343 -5.737 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.127 -0.943 -6.636 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.644 -1.305 -5.736 1.00 0.00 H +ATOM 140 CD GLU B 4 4.040 -2.773 -5.767 1.00 0.00 C +ATOM 141 OE1 GLU B 4 4.492 -3.537 -6.594 1.00 0.00 O +ATOM 142 OE2 GLU B 4 3.041 -3.131 -4.947 1.00 0.00 O +ATOM 143 HE2 GLU B 4 2.775 -4.028 -5.109 1.00 0.00 H +ATOM 144 C GLU B 4 4.414 0.290 -2.252 1.00 0.00 C +ATOM 145 O GLU B 4 5.273 1.164 -2.116 1.00 0.00 O +HETATM 146 N LYN B 5 3.314 0.260 -1.506 1.00 0.00 N +HETATM 147 H LYN B 5 2.574 -0.379 -1.777 1.00 0.00 H +HETATM 148 CA LYN B 5 3.320 0.980 -0.202 1.00 0.00 C +HETATM 149 HA LYN B 5 4.316 1.363 -0.049 1.00 0.00 H +HETATM 150 CB LYN B 5 2.339 2.123 -0.187 1.00 0.00 C +HETATM 151 HB2 LYN B 5 2.373 2.690 -1.154 1.00 0.00 H +HETATM 152 HB3 LYN B 5 1.300 1.741 -0.069 1.00 0.00 H +HETATM 153 CG LYN B 5 2.766 2.925 1.020 1.00 0.00 C +HETATM 154 HG2 LYN B 5 2.649 2.257 1.935 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.834 3.268 0.894 1.00 0.00 H +HETATM 156 CD LYN B 5 1.976 4.209 1.205 1.00 0.00 C +HETATM 157 HD2 LYN B 5 2.462 4.802 1.949 1.00 0.00 H +HETATM 158 HD3 LYN B 5 1.982 4.765 0.228 1.00 0.00 H +HETATM 159 CE LYN B 5 0.561 3.880 1.783 1.00 0.00 C +HETATM 160 HE2 LYN B 5 0.152 3.025 1.227 1.00 0.00 H +HETATM 161 HE3 LYN B 5 0.636 3.567 2.826 1.00 0.00 H +HETATM 162 NZ LYN B 5 -0.420 4.974 1.593 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.148 5.783 1.642 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.579 4.887 0.584 1.00 0.00 H +HETATM 165 C LYN B 5 3.127 0.031 1.006 1.00 0.00 C +HETATM 166 O LYN B 5 2.020 -0.338 1.287 1.00 0.00 O +ATOM 167 N ALA B 6 4.239 -0.276 1.732 1.00 0.00 N +ATOM 168 H ALA B 6 5.096 0.239 1.433 1.00 0.00 H +ATOM 169 CA ALA B 6 4.270 -1.027 3.017 1.00 0.00 C +ATOM 170 HA ALA B 6 3.535 -1.778 3.027 1.00 0.00 H +ATOM 171 CB ALA B 6 5.638 -1.611 3.025 1.00 0.00 C +ATOM 172 HB1 ALA B 6 6.343 -0.821 2.909 1.00 0.00 H +ATOM 173 HB2 ALA B 6 5.754 -2.151 3.918 1.00 0.00 H +ATOM 174 HB3 ALA B 6 5.885 -2.166 2.218 1.00 0.00 H +ATOM 175 C ALA B 6 4.018 -0.083 4.268 1.00 0.00 C +ATOM 176 O ALA B 6 4.798 -0.160 5.229 1.00 0.00 O +ATOM 177 N ALA B 7 2.954 0.750 4.183 1.00 0.00 N +ATOM 178 H ALA B 7 2.334 0.677 3.395 1.00 0.00 H +ATOM 179 CA ALA B 7 2.642 1.739 5.207 1.00 0.00 C +ATOM 180 HA ALA B 7 2.872 1.327 6.221 1.00 0.00 H +ATOM 181 CB ALA B 7 3.474 3.026 4.902 1.00 0.00 C +ATOM 182 HB1 ALA B 7 3.217 3.410 3.922 1.00 0.00 H +ATOM 183 HB2 ALA B 7 3.377 3.723 5.753 1.00 0.00 H +ATOM 184 HB3 ALA B 7 4.510 2.603 4.966 1.00 0.00 H +ATOM 185 C ALA B 7 1.166 1.949 5.421 1.00 0.00 C +ATOM 186 O ALA B 7 0.372 1.684 4.494 1.00 0.00 O +ATOM 187 OXT ALA B 7 0.789 2.359 6.533 1.00 0.00 O TER 188 ALA B 7 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -3.639 -3.569 0.950 1.00 0.00 N -ATOM 2 H ALA A 1 -3.499 -3.770 -0.042 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.761 -3.333 1.346 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.168 -2.726 0.964 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.317 -4.659 1.665 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.506 -5.424 1.828 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.755 -4.286 3.089 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.626 -3.656 3.213 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -3.834 -3.862 3.535 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -4.973 -5.196 3.684 1.00 0.00 H -ATOM 11 C ALA A 1 -5.331 -5.403 0.811 1.00 0.00 C -ATOM 12 O ALA A 1 -5.401 -6.652 0.818 1.00 0.00 O -ATOM 13 N ALA A 2 -6.260 -4.529 0.225 1.00 0.00 N -ATOM 14 H ALA A 2 -6.365 -3.545 0.534 1.00 0.00 H -ATOM 15 CA ALA A 2 -7.018 -4.838 -0.965 1.00 0.00 C -ATOM 16 HA ALA A 2 -6.522 -5.595 -1.627 1.00 0.00 H -ATOM 17 CB ALA A 2 -8.420 -5.396 -0.585 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -8.746 -5.840 -1.557 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -8.345 -6.116 0.217 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -9.160 -4.667 -0.329 1.00 0.00 H -ATOM 21 C ALA A 2 -7.134 -3.560 -1.815 1.00 0.00 C -ATOM 22 O ALA A 2 -8.196 -3.001 -2.055 1.00 0.00 O -ATOM 23 N ASP A 3 -5.923 -3.159 -2.046 1.00 0.00 N -ATOM 24 H ASP A 3 -5.203 -3.895 -1.945 1.00 0.00 H -ATOM 25 CA ASP A 3 -5.473 -1.918 -2.613 1.00 0.00 C -ATOM 26 HA ASP A 3 -5.805 -1.838 -3.641 1.00 0.00 H -ATOM 27 CB ASP A 3 -6.016 -0.718 -1.901 1.00 0.00 C -ATOM 28 HB2 ASP A 3 -5.532 0.148 -2.354 1.00 0.00 H -ATOM 29 HB3 ASP A 3 -7.061 -0.657 -1.912 1.00 0.00 H -ATOM 30 CG ASP A 3 -5.586 -0.635 -0.428 1.00 0.00 C -ATOM 31 OD1 ASP A 3 -5.699 -1.590 0.389 1.00 0.00 O -ATOM 32 OD2 ASP A 3 -5.022 0.524 -0.132 1.00 0.00 O -ATOM 33 HD2 ASP A 3 -4.602 0.365 0.701 1.00 0.00 H -ATOM 34 C ASP A 3 -3.890 -1.894 -2.631 1.00 0.00 C -ATOM 35 O ASP A 3 -3.309 -2.143 -1.570 1.00 0.00 O -ATOM 36 N GLU A 4 -3.271 -1.784 -3.796 1.00 0.00 N -ATOM 37 H GLU A 4 -3.824 -1.899 -4.617 1.00 0.00 H -ATOM 38 CA GLU A 4 -1.797 -2.015 -3.879 1.00 0.00 C -ATOM 39 HA GLU A 4 -1.345 -1.801 -2.899 1.00 0.00 H -ATOM 40 CB GLU A 4 -1.571 -3.468 -4.252 1.00 0.00 C -ATOM 41 HB2 GLU A 4 -2.322 -3.828 -4.980 1.00 0.00 H -ATOM 42 HB3 GLU A 4 -0.618 -3.507 -4.834 1.00 0.00 H -ATOM 43 CG GLU A 4 -1.461 -4.442 -3.093 1.00 0.00 C -ATOM 44 HG2 GLU A 4 -1.058 -5.402 -3.413 1.00 0.00 H -ATOM 45 HG3 GLU A 4 -0.832 -4.062 -2.391 1.00 0.00 H -ATOM 46 CD GLU A 4 -2.789 -4.747 -2.325 1.00 0.00 C -ATOM 47 OE1 GLU A 4 -2.777 -5.003 -1.122 1.00 0.00 O -ATOM 48 OE2 GLU A 4 -3.896 -4.790 -3.050 1.00 0.00 O -ATOM 49 HE2 GLU A 4 -4.488 -5.187 -2.489 1.00 0.00 H -ATOM 50 C GLU A 4 -1.268 -1.035 -4.968 1.00 0.00 C -ATOM 51 O GLU A 4 -1.232 -1.447 -6.125 1.00 0.00 O -HETATM 52 N LYN A 5 -0.821 0.187 -4.700 1.00 0.00 N -HETATM 53 H LYN A 5 -0.419 0.609 -5.520 1.00 0.00 H -HETATM 54 CA LYN A 5 -0.775 1.054 -3.533 1.00 0.00 C -HETATM 55 HA LYN A 5 -0.232 1.957 -3.755 1.00 0.00 H -HETATM 56 CB LYN A 5 -2.190 1.609 -3.348 1.00 0.00 C -HETATM 57 HB2 LYN A 5 -2.745 1.653 -4.324 1.00 0.00 H -HETATM 58 HB3 LYN A 5 -2.909 0.971 -2.805 1.00 0.00 H -HETATM 59 CG LYN A 5 -2.208 2.972 -2.574 1.00 0.00 C -HETATM 60 HG2 LYN A 5 -1.702 2.774 -1.636 1.00 0.00 H -HETATM 61 HG3 LYN A 5 -1.678 3.792 -3.050 1.00 0.00 H -HETATM 62 CD LYN A 5 -3.645 3.420 -2.272 1.00 0.00 C -HETATM 63 HD2 LYN A 5 -4.296 3.496 -3.168 1.00 0.00 H -HETATM 64 HD3 LYN A 5 -4.155 2.784 -1.545 1.00 0.00 H -HETATM 65 CE LYN A 5 -3.715 4.790 -1.570 1.00 0.00 C -HETATM 66 HE2 LYN A 5 -4.068 4.647 -0.512 1.00 0.00 H -HETATM 67 HE3 LYN A 5 -2.646 5.106 -1.580 1.00 0.00 H -HETATM 68 NZ LYN A 5 -4.701 5.721 -2.042 1.00 0.00 N -HETATM 69 HZ2 LYN A 5 -4.178 6.567 -2.312 1.00 0.00 H -HETATM 70 HZ3 LYN A 5 -5.496 5.865 -1.398 1.00 0.00 H -HETATM 71 C LYN A 5 -0.266 0.445 -2.171 1.00 0.00 C -HETATM 72 O LYN A 5 -1.021 0.170 -1.281 1.00 0.00 O -ATOM 73 N ALA A 6 1.033 0.252 -1.961 1.00 0.00 N -ATOM 74 H ALA A 6 1.205 -0.703 -1.480 1.00 0.00 H -ATOM 75 CA ALA A 6 2.184 1.131 -2.219 1.00 0.00 C -ATOM 76 HA ALA A 6 3.000 0.691 -1.842 1.00 0.00 H -ATOM 77 CB ALA A 6 2.529 1.125 -3.681 1.00 0.00 C -ATOM 78 HB1 ALA A 6 3.563 1.379 -3.744 1.00 0.00 H -ATOM 79 HB2 ALA A 6 2.489 0.112 -4.058 1.00 0.00 H -ATOM 80 HB3 ALA A 6 1.942 1.811 -4.301 1.00 0.00 H -ATOM 81 C ALA A 6 2.134 2.485 -1.621 1.00 0.00 C -ATOM 82 O ALA A 6 2.932 3.378 -1.940 1.00 0.00 O -ATOM 83 N ALA A 7 1.165 2.678 -0.760 1.00 0.00 N -ATOM 84 H ALA A 7 0.548 1.942 -0.511 1.00 0.00 H -ATOM 85 CA ALA A 7 1.079 3.766 0.164 1.00 0.00 C -ATOM 86 HA ALA A 7 2.025 3.904 0.686 1.00 0.00 H -ATOM 87 CB ALA A 7 0.686 5.054 -0.584 1.00 0.00 C -ATOM 88 HB1 ALA A 7 -0.263 5.025 -1.055 1.00 0.00 H -ATOM 89 HB2 ALA A 7 0.690 5.843 0.176 1.00 0.00 H -ATOM 90 HB3 ALA A 7 1.409 5.307 -1.368 1.00 0.00 H -ATOM 91 C ALA A 7 -0.066 3.257 1.047 1.00 0.00 C -ATOM 92 O ALA A 7 -1.188 3.838 0.974 1.00 0.00 O -ATOM 93 OXT ALA A 7 0.061 2.126 1.576 1.00 0.00 O +ATOM 1 N ALA A 1 -1.717 1.655 5.225 1.00 0.00 N +ATOM 2 H ALA A 1 -2.241 0.753 5.161 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.098 1.566 6.027 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.189 1.725 4.359 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.540 2.819 5.395 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.490 2.947 6.460 1.00 0.00 H +ATOM 7 CB ALA A 1 -1.843 4.072 4.751 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -1.924 3.910 3.698 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.409 4.944 4.876 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -0.810 4.190 4.947 1.00 0.00 H +ATOM 11 C ALA A 1 -3.987 2.579 4.951 1.00 0.00 C +ATOM 12 O ALA A 1 -4.867 2.530 5.746 1.00 0.00 O +ATOM 13 N ALA A 2 -4.061 2.338 3.651 1.00 0.00 N +ATOM 14 H ALA A 2 -3.371 2.675 2.988 1.00 0.00 H +ATOM 15 CA ALA A 2 -5.082 1.498 3.020 1.00 0.00 C +ATOM 16 HA ALA A 2 -5.407 0.734 3.756 1.00 0.00 H +ATOM 17 CB ALA A 2 -6.312 2.354 2.761 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -6.976 1.870 2.047 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -6.845 2.679 3.681 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -5.946 3.241 2.207 1.00 0.00 H +ATOM 21 C ALA A 2 -4.425 0.805 1.826 1.00 0.00 C +ATOM 22 O ALA A 2 -4.515 1.247 0.688 1.00 0.00 O +ATOM 23 N ASP A 3 -3.479 -0.111 2.214 1.00 0.00 N +ATOM 24 H ASP A 3 -3.478 -0.324 3.214 1.00 0.00 H +ATOM 25 CA ASP A 3 -2.167 -0.388 1.470 1.00 0.00 C +ATOM 26 HA ASP A 3 -1.638 0.554 1.342 1.00 0.00 H +ATOM 27 CB ASP A 3 -1.168 -1.113 2.412 1.00 0.00 C +ATOM 28 HB2 ASP A 3 -0.570 -1.764 1.766 1.00 0.00 H +ATOM 29 HB3 ASP A 3 -0.454 -0.478 2.819 1.00 0.00 H +ATOM 30 CG ASP A 3 -1.779 -1.872 3.536 1.00 0.00 C +ATOM 31 OD1 ASP A 3 -2.082 -3.022 3.477 1.00 0.00 O +ATOM 32 OD2 ASP A 3 -2.040 -1.028 4.547 1.00 0.00 O +ATOM 33 HD2 ASP A 3 -2.289 -1.423 5.419 1.00 0.00 H +ATOM 34 C ASP A 3 -2.209 -1.068 0.064 1.00 0.00 C +ATOM 35 O ASP A 3 -1.535 -2.097 -0.211 1.00 0.00 O +ATOM 36 N GLU A 4 -3.013 -0.560 -0.843 1.00 0.00 N +ATOM 37 H GLU A 4 -3.428 0.343 -0.601 1.00 0.00 H +ATOM 38 CA GLU A 4 -3.479 -1.250 -2.043 1.00 0.00 C +ATOM 39 HA GLU A 4 -3.016 -2.210 -2.153 1.00 0.00 H +ATOM 40 CB GLU A 4 -4.951 -1.502 -1.837 1.00 0.00 C +ATOM 41 HB2 GLU A 4 -5.428 -0.619 -1.488 1.00 0.00 H +ATOM 42 HB3 GLU A 4 -5.321 -1.708 -2.740 1.00 0.00 H +ATOM 43 CG GLU A 4 -5.335 -2.771 -1.157 1.00 0.00 C +ATOM 44 HG2 GLU A 4 -6.474 -2.928 -1.247 1.00 0.00 H +ATOM 45 HG3 GLU A 4 -4.795 -3.562 -1.688 1.00 0.00 H +ATOM 46 CD GLU A 4 -5.053 -2.822 0.307 1.00 0.00 C +ATOM 47 OE1 GLU A 4 -5.735 -2.250 1.150 1.00 0.00 O +ATOM 48 OE2 GLU A 4 -4.035 -3.719 0.678 1.00 0.00 O +ATOM 49 HE2 GLU A 4 -3.949 -3.765 1.592 1.00 0.00 H +ATOM 50 C GLU A 4 -3.242 -0.532 -3.439 1.00 0.00 C +ATOM 51 O GLU A 4 -3.528 -1.159 -4.452 1.00 0.00 O +HETATM 52 N LYN A 5 -2.805 0.706 -3.670 1.00 0.00 N +HETATM 53 H LYN A 5 -2.690 1.039 -4.642 1.00 0.00 H +HETATM 54 CA LYN A 5 -2.052 1.756 -2.813 1.00 0.00 C +HETATM 55 HA LYN A 5 -1.621 2.392 -3.508 1.00 0.00 H +HETATM 56 CB LYN A 5 -3.170 2.567 -2.126 1.00 0.00 C +HETATM 57 HB2 LYN A 5 -3.417 3.379 -2.820 1.00 0.00 H +HETATM 58 HB3 LYN A 5 -4.082 1.978 -1.911 1.00 0.00 H +HETATM 59 CG LYN A 5 -2.824 3.295 -0.781 1.00 0.00 C +HETATM 60 HG2 LYN A 5 -2.694 2.644 0.046 1.00 0.00 H +HETATM 61 HG3 LYN A 5 -1.803 3.685 -0.865 1.00 0.00 H +HETATM 62 CD LYN A 5 -3.885 4.300 -0.494 1.00 0.00 C +HETATM 63 HD2 LYN A 5 -3.959 5.007 -1.352 1.00 0.00 H +HETATM 64 HD3 LYN A 5 -4.853 3.824 -0.283 1.00 0.00 H +HETATM 65 CE LYN A 5 -3.347 5.116 0.712 1.00 0.00 C +HETATM 66 HE2 LYN A 5 -3.134 4.442 1.473 1.00 0.00 H +HETATM 67 HE3 LYN A 5 -2.444 5.628 0.415 1.00 0.00 H +HETATM 68 NZ LYN A 5 -4.278 6.142 1.169 1.00 0.00 N +HETATM 69 HZ2 LYN A 5 -3.756 6.695 1.824 1.00 0.00 H +HETATM 70 HZ3 LYN A 5 -4.333 6.739 0.358 1.00 0.00 H +HETATM 71 C LYN A 5 -0.797 1.333 -2.112 1.00 0.00 C +HETATM 72 O LYN A 5 -0.833 1.262 -0.913 1.00 0.00 O +ATOM 73 N ALA A 6 0.358 1.105 -2.749 1.00 0.00 N +ATOM 74 H ALA A 6 1.048 0.598 -2.165 1.00 0.00 H +ATOM 75 CA ALA A 6 0.768 1.469 -4.104 1.00 0.00 C +ATOM 76 HA ALA A 6 1.812 1.127 -4.166 1.00 0.00 H +ATOM 77 CB ALA A 6 0.111 0.599 -5.193 1.00 0.00 C +ATOM 78 HB1 ALA A 6 -0.902 0.936 -5.327 1.00 0.00 H +ATOM 79 HB2 ALA A 6 0.580 0.725 -6.185 1.00 0.00 H +ATOM 80 HB3 ALA A 6 0.090 -0.416 -4.869 1.00 0.00 H +ATOM 81 C ALA A 6 0.830 3.009 -4.401 1.00 0.00 C +ATOM 82 O ALA A 6 1.051 3.327 -5.566 1.00 0.00 O +ATOM 83 N ALA A 7 0.583 3.798 -3.403 1.00 0.00 N +ATOM 84 H ALA A 7 0.622 3.388 -2.500 1.00 0.00 H +ATOM 85 CA ALA A 7 0.303 5.235 -3.426 1.00 0.00 C +ATOM 86 HA ALA A 7 0.911 5.799 -4.183 1.00 0.00 H +ATOM 87 CB ALA A 7 -1.116 5.585 -3.834 1.00 0.00 C +ATOM 88 HB1 ALA A 7 -1.863 5.364 -3.017 1.00 0.00 H +ATOM 89 HB2 ALA A 7 -1.075 6.673 -4.101 1.00 0.00 H +ATOM 90 HB3 ALA A 7 -1.516 5.053 -4.687 1.00 0.00 H +ATOM 91 C ALA A 7 0.600 5.839 -2.059 1.00 0.00 C +ATOM 92 O ALA A 7 1.654 6.524 -1.905 1.00 0.00 O +ATOM 93 OXT ALA A 7 -0.291 5.751 -1.129 1.00 0.00 O TER 94 ALA A 7 -ATOM 95 N ALA B 1 -2.624 1.563 0.924 1.00 0.00 N -ATOM 96 H ALA B 1 -1.718 1.415 0.494 1.00 0.00 H -ATOM 97 H2 ALA B 1 -2.613 2.590 1.063 1.00 0.00 H -ATOM 98 H3 ALA B 1 -3.407 1.187 0.412 1.00 0.00 H -ATOM 99 CA ALA B 1 -2.496 0.923 2.308 1.00 0.00 C -ATOM 100 HA ALA B 1 -1.829 1.511 3.015 1.00 0.00 H -ATOM 101 CB ALA B 1 -3.868 0.973 2.984 1.00 0.00 C -ATOM 102 HB1 ALA B 1 -4.641 0.375 2.455 1.00 0.00 H -ATOM 103 HB2 ALA B 1 -3.905 0.559 4.030 1.00 0.00 H -ATOM 104 HB3 ALA B 1 -4.203 1.988 3.068 1.00 0.00 H -ATOM 105 C ALA B 1 -1.989 -0.492 2.052 1.00 0.00 C -ATOM 106 O ALA B 1 -2.717 -1.446 2.248 1.00 0.00 O -ATOM 107 N ALA B 2 -0.788 -0.696 1.573 1.00 0.00 N -ATOM 108 H ALA B 2 -0.167 0.104 1.334 1.00 0.00 H -ATOM 109 CA ALA B 2 -0.141 -2.018 1.604 1.00 0.00 C -ATOM 110 HA ALA B 2 -0.626 -2.719 2.367 1.00 0.00 H -ATOM 111 CB ALA B 2 -0.281 -2.735 0.280 1.00 0.00 C -ATOM 112 HB1 ALA B 2 0.340 -2.136 -0.455 1.00 0.00 H -ATOM 113 HB2 ALA B 2 0.138 -3.768 0.363 1.00 0.00 H -ATOM 114 HB3 ALA B 2 -1.312 -2.793 -0.131 1.00 0.00 H -ATOM 115 C ALA B 2 1.366 -1.797 1.893 1.00 0.00 C -ATOM 116 O ALA B 2 1.886 -0.735 1.702 1.00 0.00 O -ATOM 117 N ASP B 3 1.975 -2.776 2.546 1.00 0.00 N -ATOM 118 H ASP B 3 1.527 -3.760 2.735 1.00 0.00 H -ATOM 119 CA ASP B 3 3.360 -2.640 3.161 1.00 0.00 C -ATOM 120 HA ASP B 3 3.343 -1.704 3.728 1.00 0.00 H -ATOM 121 CB ASP B 3 3.518 -3.796 4.170 1.00 0.00 C -ATOM 122 HB2 ASP B 3 3.514 -4.815 3.598 1.00 0.00 H -ATOM 123 HB3 ASP B 3 4.432 -3.595 4.770 1.00 0.00 H -ATOM 124 CG ASP B 3 2.371 -3.871 5.163 1.00 0.00 C -ATOM 125 OD1 ASP B 3 2.345 -3.181 6.118 1.00 0.00 O -ATOM 126 OD2 ASP B 3 1.317 -4.589 4.755 1.00 0.00 O -ATOM 127 HD2 ASP B 3 0.552 -4.417 5.321 1.00 0.00 H -ATOM 128 C ASP B 3 4.406 -2.672 2.083 1.00 0.00 C -ATOM 129 O ASP B 3 5.063 -3.690 1.874 1.00 0.00 O -ATOM 130 N GLU B 4 4.455 -1.661 1.305 1.00 0.00 N -ATOM 131 H GLU B 4 3.845 -0.932 1.557 1.00 0.00 H -ATOM 132 CA GLU B 4 4.942 -1.626 -0.083 1.00 0.00 C -ATOM 133 HA GLU B 4 5.814 -2.295 -0.216 1.00 0.00 H -ATOM 134 CB GLU B 4 3.755 -2.079 -0.897 1.00 0.00 C -ATOM 135 HB2 GLU B 4 3.559 -3.156 -0.747 1.00 0.00 H -ATOM 136 HB3 GLU B 4 2.887 -1.452 -0.633 1.00 0.00 H -ATOM 137 CG GLU B 4 4.123 -2.051 -2.442 1.00 0.00 C -ATOM 138 HG2 GLU B 4 4.201 -1.056 -2.733 1.00 0.00 H -ATOM 139 HG3 GLU B 4 5.086 -2.543 -2.597 1.00 0.00 H -ATOM 140 CD GLU B 4 3.024 -2.748 -3.221 1.00 0.00 C -ATOM 141 OE1 GLU B 4 3.290 -3.426 -4.224 1.00 0.00 O -ATOM 142 OE2 GLU B 4 1.737 -2.520 -2.813 1.00 0.00 O -ATOM 143 HE2 GLU B 4 1.098 -3.060 -3.288 1.00 0.00 H -ATOM 144 C GLU B 4 5.422 -0.153 -0.468 1.00 0.00 C -ATOM 145 O GLU B 4 5.879 -0.030 -1.585 1.00 0.00 O -HETATM 146 N LYN B 5 5.417 0.934 0.259 1.00 0.00 N -HETATM 147 H LYN B 5 5.888 1.644 -0.256 1.00 0.00 H -HETATM 148 CA LYN B 5 5.462 1.262 1.781 1.00 0.00 C -HETATM 149 HA LYN B 5 5.617 2.325 1.994 1.00 0.00 H -HETATM 150 CB LYN B 5 4.039 1.188 2.356 1.00 0.00 C -HETATM 151 HB2 LYN B 5 3.289 1.255 1.617 1.00 0.00 H -HETATM 152 HB3 LYN B 5 3.943 0.281 2.880 1.00 0.00 H -HETATM 153 CG LYN B 5 3.778 2.280 3.444 1.00 0.00 C -HETATM 154 HG2 LYN B 5 4.533 2.260 4.291 1.00 0.00 H -HETATM 155 HG3 LYN B 5 3.672 3.259 2.995 1.00 0.00 H -HETATM 156 CD LYN B 5 2.401 2.039 4.082 1.00 0.00 C -HETATM 157 HD2 LYN B 5 1.765 1.612 3.285 1.00 0.00 H -HETATM 158 HD3 LYN B 5 2.433 1.389 4.924 1.00 0.00 H -HETATM 159 CE LYN B 5 1.769 3.393 4.518 1.00 0.00 C -HETATM 160 HE2 LYN B 5 1.940 3.578 5.588 1.00 0.00 H -HETATM 161 HE3 LYN B 5 2.058 4.210 3.876 1.00 0.00 H -HETATM 162 NZ LYN B 5 0.305 3.305 4.405 1.00 0.00 N -HETATM 163 HZ2 LYN B 5 0.024 2.804 3.543 1.00 0.00 H -HETATM 164 HZ3 LYN B 5 0.033 4.242 4.344 1.00 0.00 H -HETATM 165 C LYN B 5 6.610 0.563 2.595 1.00 0.00 C -HETATM 166 O LYN B 5 6.380 0.201 3.699 1.00 0.00 O -ATOM 167 N ALA B 6 7.868 0.342 2.079 1.00 0.00 N -ATOM 168 H ALA B 6 8.492 -0.203 2.642 1.00 0.00 H -ATOM 169 CA ALA B 6 8.524 0.776 0.820 1.00 0.00 C -ATOM 170 HA ALA B 6 9.547 1.043 1.203 1.00 0.00 H -ATOM 171 CB ALA B 6 8.641 -0.464 -0.065 1.00 0.00 C -ATOM 172 HB1 ALA B 6 7.656 -0.967 -0.088 1.00 0.00 H -ATOM 173 HB2 ALA B 6 8.780 -0.290 -1.103 1.00 0.00 H -ATOM 174 HB3 ALA B 6 9.321 -1.194 0.322 1.00 0.00 H -ATOM 175 C ALA B 6 8.138 2.111 0.084 1.00 0.00 C -ATOM 176 O ALA B 6 8.401 2.367 -1.096 1.00 0.00 O -ATOM 177 N ALA B 7 7.521 3.069 0.898 1.00 0.00 N -ATOM 178 H ALA B 7 7.269 2.832 1.856 1.00 0.00 H -ATOM 179 CA ALA B 7 7.162 4.451 0.562 1.00 0.00 C -ATOM 180 HA ALA B 7 8.010 4.921 -0.017 1.00 0.00 H -ATOM 181 CB ALA B 7 5.887 4.353 -0.370 1.00 0.00 C -ATOM 182 HB1 ALA B 7 5.067 3.820 0.106 1.00 0.00 H -ATOM 183 HB2 ALA B 7 5.576 5.305 -0.634 1.00 0.00 H -ATOM 184 HB3 ALA B 7 6.272 3.839 -1.211 1.00 0.00 H -ATOM 185 C ALA B 7 6.903 5.332 1.777 1.00 0.00 C -ATOM 186 O ALA B 7 6.258 4.743 2.685 1.00 0.00 O -ATOM 187 OXT ALA B 7 7.379 6.516 1.788 1.00 0.00 O +ATOM 95 N ALA B 1 -1.260 -4.525 1.163 1.00 0.00 N +ATOM 96 H ALA B 1 -0.489 -3.922 1.016 1.00 0.00 H +ATOM 97 H2 ALA B 1 -1.418 -4.759 2.154 1.00 0.00 H +ATOM 98 H3 ALA B 1 -2.089 -3.980 0.879 1.00 0.00 H +ATOM 99 CA ALA B 1 -1.208 -5.695 0.234 1.00 0.00 C +ATOM 100 HA ALA B 1 -0.571 -6.464 0.696 1.00 0.00 H +ATOM 101 CB ALA B 1 -2.526 -6.334 0.048 1.00 0.00 C +ATOM 102 HB1 ALA B 1 -3.286 -5.755 -0.623 1.00 0.00 H +ATOM 103 HB2 ALA B 1 -2.303 -7.275 -0.414 1.00 0.00 H +ATOM 104 HB3 ALA B 1 -2.928 -6.566 1.076 1.00 0.00 H +ATOM 105 C ALA B 1 -0.494 -5.396 -1.084 1.00 0.00 C +ATOM 106 O ALA B 1 0.394 -6.177 -1.452 1.00 0.00 O +ATOM 107 N ALA B 2 -0.752 -4.289 -1.765 1.00 0.00 N +ATOM 108 H ALA B 2 -1.428 -3.594 -1.508 1.00 0.00 H +ATOM 109 CA ALA B 2 0.200 -3.812 -2.806 1.00 0.00 C +ATOM 110 HA ALA B 2 0.744 -4.620 -3.361 1.00 0.00 H +ATOM 111 CB ALA B 2 -0.382 -2.992 -3.985 1.00 0.00 C +ATOM 112 HB1 ALA B 2 0.281 -2.914 -4.838 1.00 0.00 H +ATOM 113 HB2 ALA B 2 -1.238 -3.614 -4.236 1.00 0.00 H +ATOM 114 HB3 ALA B 2 -0.860 -2.066 -3.684 1.00 0.00 H +ATOM 115 C ALA B 2 1.239 -2.938 -2.152 1.00 0.00 C +ATOM 116 O ALA B 2 1.192 -1.663 -2.073 1.00 0.00 O +ATOM 117 N ASP B 3 2.210 -3.659 -1.627 1.00 0.00 N +ATOM 118 H ASP B 3 2.172 -4.621 -1.778 1.00 0.00 H +ATOM 119 CA ASP B 3 3.250 -3.187 -0.691 1.00 0.00 C +ATOM 120 HA ASP B 3 2.687 -2.556 0.019 1.00 0.00 H +ATOM 121 CB ASP B 3 3.658 -4.403 0.157 1.00 0.00 C +ATOM 122 HB2 ASP B 3 4.252 -5.049 -0.490 1.00 0.00 H +ATOM 123 HB3 ASP B 3 4.264 -3.987 0.910 1.00 0.00 H +ATOM 124 CG ASP B 3 2.403 -5.037 0.849 1.00 0.00 C +ATOM 125 OD1 ASP B 3 2.313 -6.209 1.167 1.00 0.00 O +ATOM 126 OD2 ASP B 3 1.442 -4.229 1.313 1.00 0.00 O +ATOM 127 HD2 ASP B 3 0.748 -4.728 1.781 1.00 0.00 H +ATOM 128 C ASP B 3 4.448 -2.434 -1.379 1.00 0.00 C +ATOM 129 O ASP B 3 5.484 -2.156 -0.761 1.00 0.00 O +ATOM 130 N GLU B 4 4.168 -2.027 -2.608 1.00 0.00 N +ATOM 131 H GLU B 4 3.328 -2.348 -3.090 1.00 0.00 H +ATOM 132 CA GLU B 4 4.665 -0.741 -3.222 1.00 0.00 C +ATOM 133 HA GLU B 4 5.736 -0.839 -3.307 1.00 0.00 H +ATOM 134 CB GLU B 4 4.002 -0.586 -4.601 1.00 0.00 C +ATOM 135 HB2 GLU B 4 2.917 -0.652 -4.621 1.00 0.00 H +ATOM 136 HB3 GLU B 4 4.340 0.431 -4.958 1.00 0.00 H +ATOM 137 CG GLU B 4 4.604 -1.588 -5.680 1.00 0.00 C +ATOM 138 HG2 GLU B 4 4.545 -1.111 -6.649 1.00 0.00 H +ATOM 139 HG3 GLU B 4 5.674 -1.695 -5.454 1.00 0.00 H +ATOM 140 CD GLU B 4 3.922 -2.965 -5.778 1.00 0.00 C +ATOM 141 OE1 GLU B 4 4.235 -3.799 -6.610 1.00 0.00 O +ATOM 142 OE2 GLU B 4 2.896 -3.242 -4.817 1.00 0.00 O +ATOM 143 HE2 GLU B 4 2.441 -4.048 -4.973 1.00 0.00 H +ATOM 144 C GLU B 4 4.369 0.469 -2.351 1.00 0.00 C +ATOM 145 O GLU B 4 5.119 1.406 -2.408 1.00 0.00 O +HETATM 146 N LYN B 5 3.407 0.398 -1.407 1.00 0.00 N +HETATM 147 H LYN B 5 2.999 -0.526 -1.390 1.00 0.00 H +HETATM 148 CA LYN B 5 3.341 1.137 -0.196 1.00 0.00 C +HETATM 149 HA LYN B 5 4.342 1.439 -0.103 1.00 0.00 H +HETATM 150 CB LYN B 5 2.470 2.382 -0.203 1.00 0.00 C +HETATM 151 HB2 LYN B 5 2.588 2.996 -1.114 1.00 0.00 H +HETATM 152 HB3 LYN B 5 1.401 2.061 -0.123 1.00 0.00 H +HETATM 153 CG LYN B 5 2.787 3.301 0.968 1.00 0.00 C +HETATM 154 HG2 LYN B 5 2.919 2.734 1.912 1.00 0.00 H +HETATM 155 HG3 LYN B 5 3.689 3.714 0.656 1.00 0.00 H +HETATM 156 CD LYN B 5 1.812 4.513 1.170 1.00 0.00 C +HETATM 157 HD2 LYN B 5 2.171 5.081 2.012 1.00 0.00 H +HETATM 158 HD3 LYN B 5 1.808 5.161 0.299 1.00 0.00 H +HETATM 159 CE LYN B 5 0.445 3.946 1.595 1.00 0.00 C +HETATM 160 HE2 LYN B 5 0.003 3.140 1.036 1.00 0.00 H +HETATM 161 HE3 LYN B 5 0.522 3.438 2.539 1.00 0.00 H +HETATM 162 NZ LYN B 5 -0.501 5.068 1.789 1.00 0.00 N +HETATM 163 HZ2 LYN B 5 0.032 5.884 1.960 1.00 0.00 H +HETATM 164 HZ3 LYN B 5 -0.755 5.358 0.853 1.00 0.00 H +HETATM 165 C LYN B 5 3.024 0.183 0.928 1.00 0.00 C +HETATM 166 O LYN B 5 1.882 -0.044 1.324 1.00 0.00 O +ATOM 167 N ALA B 6 4.103 -0.339 1.529 1.00 0.00 N +ATOM 168 H ALA B 6 5.023 0.000 1.206 1.00 0.00 H +ATOM 169 CA ALA B 6 4.128 -1.184 2.731 1.00 0.00 C +ATOM 170 HA ALA B 6 3.215 -1.776 2.676 1.00 0.00 H +ATOM 171 CB ALA B 6 5.289 -2.081 2.733 1.00 0.00 C +ATOM 172 HB1 ALA B 6 6.235 -1.628 3.113 1.00 0.00 H +ATOM 173 HB2 ALA B 6 4.965 -2.894 3.336 1.00 0.00 H +ATOM 174 HB3 ALA B 6 5.506 -2.357 1.708 1.00 0.00 H +ATOM 175 C ALA B 6 3.974 -0.431 4.070 1.00 0.00 C +ATOM 176 O ALA B 6 4.694 -0.667 5.028 1.00 0.00 O +ATOM 177 N ALA B 7 3.022 0.517 4.065 1.00 0.00 N +ATOM 178 H ALA B 7 2.393 0.542 3.301 1.00 0.00 H +ATOM 179 CA ALA B 7 2.780 1.514 5.173 1.00 0.00 C +ATOM 180 HA ALA B 7 2.918 0.976 6.095 1.00 0.00 H +ATOM 181 CB ALA B 7 3.675 2.738 4.970 1.00 0.00 C +ATOM 182 HB1 ALA B 7 3.214 3.282 4.161 1.00 0.00 H +ATOM 183 HB2 ALA B 7 3.742 3.386 5.847 1.00 0.00 H +ATOM 184 HB3 ALA B 7 4.691 2.467 4.680 1.00 0.00 H +ATOM 185 C ALA B 7 1.316 1.919 5.182 1.00 0.00 C +ATOM 186 O ALA B 7 0.662 1.750 4.133 1.00 0.00 O +ATOM 187 OXT ALA B 7 0.786 2.251 6.269 1.00 0.00 O TER 188 ALA B 7 ENDMDL CONECT 50 52 diff --git a/amber/test/cases/protein.11/test.json b/amber/test/cases/protein.11/test.json index e3ff90bc..3fc0ee10 100644 --- a/amber/test/cases/protein.11/test.json +++ b/amber/test/cases/protein.11/test.json @@ -1,178 +1,182 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff14SB" + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "leaprc.ffAM1" + [ + "leaprc.ffAM1" + ], + [ + "ffAM1.xml" + ] ], [ - "ffAM1.xml" - ] - ], - [ - [ - "oldff/leaprc.ff03" + [ + "oldff/leaprc.ff03" + ], + [ + "ff03.xml" + ] ], [ - "ff03.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "oldff/leaprc.ff94" + [ + "oldff/leaprc.ff94" + ], + [ + "ff94.xml" + ] ], [ - "ff94.xml" - ] - ], - [ - [ - "oldff/leaprc.ff96" + [ + "oldff/leaprc.ff96" + ], + [ + "ff96.xml" + ] ], [ - "ff96.xml" - ] - ], - [ - [ - "oldff/leaprc.ff98" + [ + "oldff/leaprc.ff98" + ], + [ + "ff98.xml" + ] ], [ - "ff98.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99" + [ + "oldff/leaprc.ff99" + ], + [ + "ff99.xml" + ] ], [ - "ff99.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99bsc0" + [ + "oldff/leaprc.ff99bsc0" + ], + [ + "ff99bsc0.xml" + ] ], [ - "ff99bsc0.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB" + [ + "oldff/leaprc.ff99SB" + ], + [ + "ff99SB.xml" + ] ], [ - "ff99SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBildn" + [ + "oldff/leaprc.ff99SBildn" + ], + [ + "ff99SBildn.xml" + ] ], [ - "ff99SBildn.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SBnmr" + [ + "oldff/leaprc.ff99SBnmr" + ], + [ + "ff99SBnmr.xml" + ] ], [ - "ff99SBnmr.xml" - ] - ], - [ - [ - "leaprc.ffPM3" + [ + "leaprc.ffPM3" + ], + [ + "ffPM3.xml" + ] ], [ - "ffPM3.xml" - ] - ], - [ - [ - "leaprc.protein.fb15" + [ + "leaprc.protein.fb15" + ], + [ + "protein.fb15.xml" + ] ], [ - "protein.fb15.xml" - ] - ], - [ - [ - "leaprc.protein.ff03.r1" + [ + "leaprc.protein.ff03.r1" + ], + [ + "protein.ff03.r1.xml" + ] ], [ - "protein.ff03.r1.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" - ] - ], - [ - [ - "leaprc.protein.ff19ipq" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ], [ - "protein.ff19ipq.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.11/test.pdb b/amber/test/cases/protein.11/test.pdb index 9fd15411..dc293d6e 100644 --- a/amber/test/cases/protein.11/test.pdb +++ b/amber/test/cases/protein.11/test.pdb @@ -1,552 +1,552 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -3.305 -4.356 2.316 1.00 0.00 N -ATOM 2 H ALA A 1 -3.444 -3.936 1.298 1.00 0.00 H -ATOM 3 H2 ALA A 1 -2.714 -3.883 3.041 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.380 -4.279 2.398 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.595 -5.650 2.172 1.00 0.00 C -ATOM 6 HA ALA A 1 -2.210 -5.822 3.268 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.403 -6.765 1.632 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -3.915 -7.199 2.540 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.039 -6.560 0.783 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.731 -7.548 1.320 1.00 0.00 H -ATOM 11 C ALA A 1 -1.246 -5.512 1.551 1.00 0.00 C -ATOM 12 O ALA A 1 -0.313 -6.141 2.154 1.00 0.00 O -HETATM 13 N CYM A 2 -0.902 -4.723 0.459 1.00 0.00 N -HETATM 14 H CYM A 2 0.045 -4.856 0.225 1.00 0.00 H -HETATM 15 CA CYM A 2 -1.724 -4.001 -0.481 1.00 0.00 C -HETATM 16 HA CYM A 2 -1.127 -3.851 -1.367 1.00 0.00 H -HETATM 17 CB CYM A 2 -2.781 -4.947 -1.075 1.00 0.00 C -HETATM 18 HB3 CYM A 2 -3.049 -4.441 -2.055 1.00 0.00 H -HETATM 19 HB2 CYM A 2 -3.616 -5.051 -0.465 1.00 0.00 H -HETATM 20 SG CYM A 2 -2.246 -6.671 -1.362 1.00 0.00 S -HETATM 21 C CYM A 2 -2.212 -2.577 -0.075 1.00 0.00 C -HETATM 22 O CYM A 2 -1.377 -1.694 0.263 1.00 0.00 O -HETATM 23 N CYM A 3 -3.495 -2.407 -0.053 1.00 0.00 N -HETATM 24 H CYM A 3 -4.147 -3.105 -0.441 1.00 0.00 H -HETATM 25 CA CYM A 3 -4.267 -1.407 0.600 1.00 0.00 C -HETATM 26 HA CYM A 3 -4.386 -0.562 0.002 1.00 0.00 H -HETATM 27 CB CYM A 3 -5.677 -1.919 0.610 1.00 0.00 C -HETATM 28 HB3 CYM A 3 -6.368 -1.742 -0.327 1.00 0.00 H -HETATM 29 HB2 CYM A 3 -6.254 -1.416 1.452 1.00 0.00 H -HETATM 30 SG CYM A 3 -5.798 -3.799 0.843 1.00 0.00 S -HETATM 31 C CYM A 3 -3.869 -0.892 2.088 1.00 0.00 C -HETATM 32 O CYM A 3 -4.588 -0.112 2.613 1.00 0.00 O -HETATM 33 N CYM A 4 -2.748 -1.334 2.500 1.00 0.00 N -HETATM 34 H CYM A 4 -2.050 -1.812 1.973 1.00 0.00 H -HETATM 35 CA CYM A 4 -2.245 -0.992 3.893 1.00 0.00 C -HETATM 36 HA CYM A 4 -3.054 -1.029 4.705 1.00 0.00 H -HETATM 37 CB CYM A 4 -1.219 -2.038 4.409 1.00 0.00 C -HETATM 38 HB3 CYM A 4 -0.795 -1.352 5.342 1.00 0.00 H -HETATM 39 HB2 CYM A 4 -0.402 -2.490 3.693 1.00 0.00 H -HETATM 40 SG CYM A 4 -2.326 -3.415 4.841 1.00 0.00 S -HETATM 41 C CYM A 4 -1.692 0.422 3.885 1.00 0.00 C -HETATM 42 O CYM A 4 -1.263 0.985 2.815 1.00 0.00 O -ATOM 43 N ALA A 5 -1.699 1.128 5.024 1.00 0.00 N -ATOM 44 H ALA A 5 -1.965 0.689 5.841 1.00 0.00 H -ATOM 45 CA ALA A 5 -1.195 2.532 5.368 1.00 0.00 C -ATOM 46 HA ALA A 5 -0.205 2.482 5.139 1.00 0.00 H -ATOM 47 CB ALA A 5 -2.122 3.527 4.726 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.922 3.725 5.267 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -1.654 4.464 4.725 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -2.514 3.259 3.728 1.00 0.00 H -ATOM 51 C ALA A 5 -0.968 2.540 6.883 1.00 0.00 C -ATOM 52 O ALA A 5 -0.047 3.282 7.311 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.783 1.967 7.632 1.00 0.00 O +ATOM 1 N ALA A 1 -1.855 -2.035 1.407 1.00 0.00 N +ATOM 2 H ALA A 1 -2.741 -1.898 1.939 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.665 -1.214 0.840 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.098 -2.201 2.067 1.00 0.00 H +ATOM 5 CA ALA A 1 -1.982 -3.155 0.467 1.00 0.00 C +ATOM 6 HA ALA A 1 -0.968 -3.473 0.087 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.591 -4.391 1.186 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.651 -4.248 1.260 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.360 -5.242 0.539 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.174 -4.507 2.191 1.00 0.00 H +ATOM 11 C ALA A 1 -2.778 -2.850 -0.809 1.00 0.00 C +ATOM 12 O ALA A 1 -2.271 -1.988 -1.480 1.00 0.00 O +HETATM 13 N CYM A 2 -3.927 -3.518 -1.125 1.00 0.00 N +HETATM 14 H CYM A 2 -4.276 -4.266 -0.565 1.00 0.00 H +HETATM 15 CA CYM A 2 -4.956 -3.022 -1.988 1.00 0.00 C +HETATM 16 HA CYM A 2 -4.517 -2.584 -2.902 1.00 0.00 H +HETATM 17 CB CYM A 2 -5.845 -4.203 -2.458 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -5.489 -4.761 -3.321 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -6.766 -3.817 -2.709 1.00 0.00 H +HETATM 20 SG CYM A 2 -6.169 -5.385 -1.086 1.00 0.00 S +HETATM 21 C CYM A 2 -5.742 -1.800 -1.463 1.00 0.00 C +HETATM 22 O CYM A 2 -6.494 -1.161 -2.193 1.00 0.00 O +HETATM 23 N CYM A 3 -5.578 -1.478 -0.193 1.00 0.00 N +HETATM 24 H CYM A 3 -5.101 -2.188 0.342 1.00 0.00 H +HETATM 25 CA CYM A 3 -5.721 -0.145 0.424 1.00 0.00 C +HETATM 26 HA CYM A 3 -6.683 0.186 0.050 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.688 -0.252 1.973 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.698 -0.465 2.316 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -5.382 0.714 2.414 1.00 0.00 H +HETATM 30 SG CYM A 3 -4.657 -1.623 2.596 1.00 0.00 S +HETATM 31 C CYM A 3 -4.632 0.797 -0.147 1.00 0.00 C +HETATM 32 O CYM A 3 -3.478 0.376 -0.373 1.00 0.00 O +HETATM 33 N CYM A 4 -5.122 1.989 -0.428 1.00 0.00 N +HETATM 34 H CYM A 4 -6.073 2.153 -0.213 1.00 0.00 H +HETATM 35 CA CYM A 4 -4.371 3.115 -0.842 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.487 3.095 -0.281 1.00 0.00 H +HETATM 37 CB CYM A 4 -4.150 3.040 -2.360 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -4.982 3.496 -2.886 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -4.247 2.030 -2.692 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.480 3.656 -2.819 1.00 0.00 S +HETATM 41 C CYM A 4 -5.003 4.493 -0.389 1.00 0.00 C +HETATM 42 O CYM A 4 -6.044 4.472 0.286 1.00 0.00 O +ATOM 43 N ALA A 5 -4.336 5.602 -0.696 1.00 0.00 N +ATOM 44 H ALA A 5 -3.571 5.491 -1.348 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.448 6.867 0.127 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.417 6.880 0.699 1.00 0.00 H +ATOM 47 CB ALA A 5 -3.349 6.836 1.188 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.523 6.447 0.696 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -3.038 7.831 1.597 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -3.630 6.179 1.991 1.00 0.00 H +ATOM 51 C ALA A 5 -4.447 8.136 -0.732 1.00 0.00 C +ATOM 52 O ALA A 5 -3.406 8.438 -1.423 1.00 0.00 O +ATOM 53 OXT ALA A 5 -5.542 8.823 -0.629 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ALA B 1 -1.422 1.439 0.177 1.00 0.00 N -ATOM 56 H ALA B 1 -1.834 2.106 -0.075 1.00 0.00 H -ATOM 57 H2 ALA B 1 -1.934 1.018 0.929 1.00 0.00 H -ATOM 58 H3 ALA B 1 -1.600 0.949 -0.926 1.00 0.00 H -ATOM 59 CA ALA B 1 0.034 1.726 0.268 1.00 0.00 C -ATOM 60 HA ALA B 1 0.175 2.078 1.248 1.00 0.00 H -ATOM 61 CB ALA B 1 1.080 0.728 -0.179 1.00 0.00 C -ATOM 62 HB1 ALA B 1 0.781 0.660 -1.227 1.00 0.00 H -ATOM 63 HB2 ALA B 1 2.144 0.870 0.028 1.00 0.00 H -ATOM 64 HB3 ALA B 1 0.621 -0.077 0.311 1.00 0.00 H -ATOM 65 C ALA B 1 0.355 3.077 -0.407 1.00 0.00 C -ATOM 66 O ALA B 1 0.949 3.981 0.124 1.00 0.00 O -HETATM 67 N CYM B 2 -0.049 3.306 -1.732 1.00 0.00 N -HETATM 68 H CYM B 2 -0.094 4.282 -2.071 1.00 0.00 H -HETATM 69 CA CYM B 2 -0.536 2.292 -2.687 1.00 0.00 C -HETATM 70 HA CYM B 2 -0.469 1.333 -2.158 1.00 0.00 H -HETATM 71 CB CYM B 2 -1.896 2.728 -3.140 1.00 0.00 C -HETATM 72 HB3 CYM B 2 -2.145 2.162 -3.956 1.00 0.00 H -HETATM 73 HB2 CYM B 2 -1.755 3.706 -3.761 1.00 0.00 H -HETATM 74 SG CYM B 2 -3.127 2.899 -1.737 1.00 0.00 S -HETATM 75 C CYM B 2 0.413 1.991 -3.857 1.00 0.00 C -HETATM 76 O CYM B 2 0.385 1.020 -4.653 1.00 0.00 O -HETATM 77 N CYM B 3 1.373 3.034 -3.928 1.00 0.00 N -HETATM 78 H CYM B 3 1.383 3.879 -3.365 1.00 0.00 H -HETATM 79 CA CYM B 3 2.525 3.107 -4.818 1.00 0.00 C -HETATM 80 HA CYM B 3 2.161 3.006 -5.872 1.00 0.00 H -HETATM 81 CB CYM B 3 2.989 4.571 -4.663 1.00 0.00 C -HETATM 82 HB3 CYM B 3 3.684 4.533 -5.360 1.00 0.00 H -HETATM 83 HB2 CYM B 3 3.338 4.704 -3.711 1.00 0.00 H -HETATM 84 SG CYM B 3 1.739 5.957 -4.979 1.00 0.00 S -HETATM 85 C CYM B 3 3.646 2.045 -4.633 1.00 0.00 C -HETATM 86 O CYM B 3 3.877 1.501 -3.597 1.00 0.00 O -HETATM 87 N CYM B 4 4.384 1.792 -5.733 1.00 0.00 N -HETATM 88 H CYM B 4 4.054 1.817 -6.781 1.00 0.00 H -HETATM 89 CA CYM B 4 5.712 1.146 -5.742 1.00 0.00 C -HETATM 90 HA CYM B 4 5.579 -0.052 -5.512 1.00 0.00 H -HETATM 91 CB CYM B 4 6.182 1.127 -7.151 1.00 0.00 C -HETATM 92 HB3 CYM B 4 6.704 1.983 -7.344 1.00 0.00 H -HETATM 93 HB2 CYM B 4 5.325 1.174 -7.879 1.00 0.00 H -HETATM 94 SG CYM B 4 7.052 -0.356 -7.616 1.00 0.00 S -HETATM 95 C CYM B 4 6.775 1.683 -4.692 1.00 0.00 C -HETATM 96 O CYM B 4 7.171 2.878 -4.762 1.00 0.00 O -ATOM 97 N ALA B 5 7.238 0.731 -3.855 1.00 0.00 N -ATOM 98 H ALA B 5 7.023 -0.198 -4.221 1.00 0.00 H -ATOM 99 CA ALA B 5 8.066 1.029 -2.583 1.00 0.00 C -ATOM 100 HA ALA B 5 8.803 1.809 -2.818 1.00 0.00 H -ATOM 101 CB ALA B 5 6.973 1.392 -1.494 1.00 0.00 C -ATOM 102 HB1 ALA B 5 6.461 0.503 -1.217 1.00 0.00 H -ATOM 103 HB2 ALA B 5 7.576 1.880 -0.675 1.00 0.00 H -ATOM 104 HB3 ALA B 5 6.361 2.104 -1.804 1.00 0.00 H -ATOM 105 C ALA B 5 8.853 -0.098 -2.171 1.00 0.00 C -ATOM 106 O ALA B 5 10.133 0.142 -1.965 1.00 0.00 O -ATOM 107 OXT ALA B 5 8.258 -1.256 -2.025 1.00 0.00 O +ATOM 55 N ALA B 1 -1.179 1.165 -2.038 1.00 0.00 N +ATOM 56 H ALA B 1 -0.872 0.518 -2.692 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.346 2.010 -2.511 1.00 0.00 H +ATOM 58 H3 ALA B 1 -2.077 0.811 -1.670 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.137 1.385 -1.064 1.00 0.00 C +ATOM 60 HA ALA B 1 0.770 1.592 -1.666 1.00 0.00 H +ATOM 61 CB ALA B 1 -0.433 2.602 -0.147 1.00 0.00 C +ATOM 62 HB1 ALA B 1 -1.370 2.469 0.342 1.00 0.00 H +ATOM 63 HB2 ALA B 1 0.433 2.704 0.519 1.00 0.00 H +ATOM 64 HB3 ALA B 1 -0.489 3.452 -0.776 1.00 0.00 H +ATOM 65 C ALA B 1 0.227 0.122 -0.222 1.00 0.00 C +ATOM 66 O ALA B 1 0.178 0.163 1.025 1.00 0.00 O +HETATM 67 N CYM B 2 0.565 -0.981 -0.894 1.00 0.00 N +HETATM 68 H CYM B 2 0.053 -1.087 -1.752 1.00 0.00 H +HETATM 69 CA CYM B 2 1.987 -1.207 -1.231 1.00 0.00 C +HETATM 70 HA CYM B 2 2.183 -2.155 -1.620 1.00 0.00 H +HETATM 71 CB CYM B 2 2.336 -0.250 -2.358 1.00 0.00 C +HETATM 72 HB3 CYM B 2 3.255 -0.621 -2.790 1.00 0.00 H +HETATM 73 HB2 CYM B 2 2.455 0.738 -1.935 1.00 0.00 H +HETATM 74 SG CYM B 2 1.017 -0.180 -3.651 1.00 0.00 S +HETATM 75 C CYM B 2 2.801 -1.191 0.078 1.00 0.00 C +HETATM 76 O CYM B 2 3.446 -0.193 0.386 1.00 0.00 O +HETATM 77 N CYM B 3 2.662 -2.240 0.887 1.00 0.00 N +HETATM 78 H CYM B 3 2.029 -2.955 0.635 1.00 0.00 H +HETATM 79 CA CYM B 3 2.880 -2.231 2.340 1.00 0.00 C +HETATM 80 HA CYM B 3 2.366 -1.342 2.736 1.00 0.00 H +HETATM 81 CB CYM B 3 2.228 -3.511 2.905 1.00 0.00 C +HETATM 82 HB3 CYM B 3 2.170 -3.537 4.039 1.00 0.00 H +HETATM 83 HB2 CYM B 3 2.748 -4.383 2.563 1.00 0.00 H +HETATM 84 SG CYM B 3 0.544 -3.788 2.444 1.00 0.00 S +HETATM 85 C CYM B 3 4.342 -2.172 2.767 1.00 0.00 C +HETATM 86 O CYM B 3 4.632 -1.818 3.930 1.00 0.00 O +HETATM 87 N CYM B 4 5.253 -2.440 1.813 1.00 0.00 N +HETATM 88 H CYM B 4 4.915 -2.645 0.879 1.00 0.00 H +HETATM 89 CA CYM B 4 6.721 -2.341 1.899 1.00 0.00 C +HETATM 90 HA CYM B 4 7.019 -1.688 2.627 1.00 0.00 H +HETATM 91 CB CYM B 4 7.291 -3.700 2.314 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.210 -4.321 1.429 1.00 0.00 H +HETATM 93 HB2 CYM B 4 6.571 -4.089 3.046 1.00 0.00 H +HETATM 94 SG CYM B 4 9.010 -3.672 3.045 1.00 0.00 S +HETATM 95 C CYM B 4 7.216 -1.898 0.526 1.00 0.00 C +HETATM 96 O CYM B 4 6.712 -2.437 -0.444 1.00 0.00 O +ATOM 97 N ALA B 5 8.173 -0.972 0.412 1.00 0.00 N +ATOM 98 H ALA B 5 8.633 -0.698 1.258 1.00 0.00 H +ATOM 99 CA ALA B 5 8.621 -0.293 -0.814 1.00 0.00 C +ATOM 100 HA ALA B 5 8.779 -1.047 -1.576 1.00 0.00 H +ATOM 101 CB ALA B 5 7.574 0.764 -1.300 1.00 0.00 C +ATOM 102 HB1 ALA B 5 7.214 1.432 -0.504 1.00 0.00 H +ATOM 103 HB2 ALA B 5 8.036 1.431 -2.006 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.710 0.292 -1.721 1.00 0.00 H +ATOM 105 C ALA B 5 9.995 0.407 -0.609 1.00 0.00 C +ATOM 106 O ALA B 5 10.303 0.899 0.528 1.00 0.00 O +ATOM 107 OXT ALA B 5 10.758 0.391 -1.631 1.00 0.00 O TER 108 ALA B 5 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -3.415 -4.503 2.155 1.00 0.00 N -ATOM 2 H ALA A 1 -2.968 -3.726 2.501 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.069 -4.736 2.880 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.730 -4.417 1.224 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.502 -5.678 2.199 1.00 0.00 C -ATOM 6 HA ALA A 1 -2.226 -5.783 3.199 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.235 -6.978 1.954 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -3.995 -7.061 2.708 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -3.634 -6.877 0.984 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.524 -7.820 2.159 1.00 0.00 H -ATOM 11 C ALA A 1 -1.169 -5.441 1.427 1.00 0.00 C -ATOM 12 O ALA A 1 -0.186 -6.014 1.908 1.00 0.00 O -HETATM 13 N CYM A 2 -1.042 -4.856 0.260 1.00 0.00 N -HETATM 14 H CYM A 2 -0.125 -5.008 -0.251 1.00 0.00 H -HETATM 15 CA CYM A 2 -1.927 -4.111 -0.631 1.00 0.00 C -HETATM 16 HA CYM A 2 -1.253 -3.892 -1.482 1.00 0.00 H -HETATM 17 CB CYM A 2 -3.175 -4.913 -1.121 1.00 0.00 C -HETATM 18 HB3 CYM A 2 -3.655 -4.406 -1.992 1.00 0.00 H -HETATM 19 HB2 CYM A 2 -3.865 -4.893 -0.276 1.00 0.00 H -HETATM 20 SG CYM A 2 -2.672 -6.633 -1.571 1.00 0.00 S -HETATM 21 C CYM A 2 -2.136 -2.677 -0.149 1.00 0.00 C -HETATM 22 O CYM A 2 -1.254 -1.960 0.167 1.00 0.00 O -HETATM 23 N CYM A 3 -3.428 -2.258 -0.168 1.00 0.00 N -HETATM 24 H CYM A 3 -4.137 -2.881 -0.484 1.00 0.00 H -HETATM 25 CA CYM A 3 -4.081 -1.123 0.453 1.00 0.00 C -HETATM 26 HA CYM A 3 -3.765 -0.284 -0.180 1.00 0.00 H -HETATM 27 CB CYM A 3 -5.549 -1.458 0.293 1.00 0.00 C -HETATM 28 HB3 CYM A 3 -5.781 -1.241 -0.781 1.00 0.00 H -HETATM 29 HB2 CYM A 3 -6.195 -0.759 0.836 1.00 0.00 H -HETATM 30 SG CYM A 3 -5.989 -3.177 0.812 1.00 0.00 S -HETATM 31 C CYM A 3 -3.647 -0.680 1.906 1.00 0.00 C -HETATM 32 O CYM A 3 -4.135 0.329 2.333 1.00 0.00 O -HETATM 33 N CYM A 4 -2.824 -1.473 2.577 1.00 0.00 N -HETATM 34 H CYM A 4 -2.342 -2.132 1.991 1.00 0.00 H -HETATM 35 CA CYM A 4 -2.308 -1.255 3.939 1.00 0.00 C -HETATM 36 HA CYM A 4 -3.218 -1.212 4.519 1.00 0.00 H -HETATM 37 CB CYM A 4 -1.630 -2.529 4.391 1.00 0.00 C -HETATM 38 HB3 CYM A 4 -1.129 -2.392 5.297 1.00 0.00 H -HETATM 39 HB2 CYM A 4 -0.783 -2.957 3.775 1.00 0.00 H -HETATM 40 SG CYM A 4 -2.755 -3.876 4.811 1.00 0.00 S -HETATM 41 C CYM A 4 -1.440 -0.001 3.992 1.00 0.00 C -HETATM 42 O CYM A 4 -0.654 0.261 3.131 1.00 0.00 O -ATOM 43 N ALA A 5 -1.683 0.718 5.098 1.00 0.00 N -ATOM 44 H ALA A 5 -2.274 0.344 5.801 1.00 0.00 H -ATOM 45 CA ALA A 5 -0.990 1.961 5.462 1.00 0.00 C -ATOM 46 HA ALA A 5 0.086 1.744 5.339 1.00 0.00 H -ATOM 47 CB ALA A 5 -1.459 3.085 4.528 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.444 3.472 4.925 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.666 3.866 4.656 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -1.634 2.767 3.542 1.00 0.00 H -ATOM 51 C ALA A 5 -1.322 2.292 6.958 1.00 0.00 C -ATOM 52 O ALA A 5 -0.367 2.715 7.675 1.00 0.00 O -ATOM 53 OXT ALA A 5 -2.421 1.922 7.409 1.00 0.00 O +ATOM 1 N ALA A 1 -1.867 -2.016 1.292 1.00 0.00 N +ATOM 2 H ALA A 1 -2.791 -1.639 1.535 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.412 -1.292 0.772 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.335 -2.209 2.093 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.089 -3.212 0.469 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.049 -3.493 0.102 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.645 -4.398 1.213 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.718 -4.212 1.411 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.551 -5.235 0.495 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.103 -4.635 2.148 1.00 0.00 H +ATOM 11 C ALA A 1 -2.778 -2.795 -0.847 1.00 0.00 C +ATOM 12 O ALA A 1 -2.303 -1.926 -1.605 1.00 0.00 O +HETATM 13 N CYM A 2 -3.893 -3.451 -1.165 1.00 0.00 N +HETATM 14 H CYM A 2 -4.214 -4.101 -0.493 1.00 0.00 H +HETATM 15 CA CYM A 2 -4.950 -3.060 -2.082 1.00 0.00 C +HETATM 16 HA CYM A 2 -4.473 -2.743 -3.045 1.00 0.00 H +HETATM 17 CB CYM A 2 -5.774 -4.354 -2.335 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -5.236 -5.083 -2.984 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -6.642 -4.066 -2.834 1.00 0.00 H +HETATM 20 SG CYM A 2 -6.268 -5.173 -0.794 1.00 0.00 S +HETATM 21 C CYM A 2 -5.724 -1.902 -1.572 1.00 0.00 C +HETATM 22 O CYM A 2 -6.332 -1.182 -2.355 1.00 0.00 O +HETATM 23 N CYM A 3 -5.594 -1.531 -0.282 1.00 0.00 N +HETATM 24 H CYM A 3 -5.213 -2.198 0.350 1.00 0.00 H +HETATM 25 CA CYM A 3 -5.763 -0.154 0.278 1.00 0.00 C +HETATM 26 HA CYM A 3 -6.677 0.281 -0.146 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.913 -0.310 1.812 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.853 -0.811 1.907 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -5.761 0.659 2.279 1.00 0.00 H +HETATM 30 SG CYM A 3 -4.624 -1.500 2.376 1.00 0.00 S +HETATM 31 C CYM A 3 -4.548 0.786 -0.134 1.00 0.00 C +HETATM 32 O CYM A 3 -3.384 0.353 -0.162 1.00 0.00 O +HETATM 33 N CYM A 4 -4.941 1.981 -0.537 1.00 0.00 N +HETATM 34 H CYM A 4 -5.931 2.089 -0.451 1.00 0.00 H +HETATM 35 CA CYM A 4 -4.127 3.223 -0.878 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.231 3.116 -0.332 1.00 0.00 H +HETATM 37 CB CYM A 4 -3.818 3.139 -2.422 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -4.612 3.617 -2.990 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -3.710 2.098 -2.740 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.305 4.046 -2.732 1.00 0.00 S +HETATM 41 C CYM A 4 -4.883 4.510 -0.577 1.00 0.00 C +HETATM 42 O CYM A 4 -5.978 4.462 0.003 1.00 0.00 O +ATOM 43 N ALA A 5 -4.238 5.707 -0.764 1.00 0.00 N +ATOM 44 H ALA A 5 -3.428 5.644 -1.365 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.543 6.963 0.007 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.635 6.929 0.300 1.00 0.00 H +ATOM 47 CB ALA A 5 -3.799 6.772 1.333 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.817 7.132 1.270 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -4.452 7.207 2.122 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -3.781 5.695 1.555 1.00 0.00 H +ATOM 51 C ALA A 5 -4.349 8.334 -0.666 1.00 0.00 C +ATOM 52 O ALA A 5 -3.336 8.477 -1.400 1.00 0.00 O +ATOM 53 OXT ALA A 5 -5.155 9.157 -0.334 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ALA B 1 -1.052 0.967 -0.021 1.00 0.00 N -ATOM 56 H ALA B 1 -1.640 1.281 0.785 1.00 0.00 H -ATOM 57 H2 ALA B 1 -1.128 -0.163 0.106 1.00 0.00 H -ATOM 58 H3 ALA B 1 -1.452 1.215 -0.737 1.00 0.00 H -ATOM 59 CA ALA B 1 0.270 1.533 0.183 1.00 0.00 C -ATOM 60 HA ALA B 1 0.392 1.551 1.265 1.00 0.00 H -ATOM 61 CB ALA B 1 1.419 0.608 -0.169 1.00 0.00 C -ATOM 62 HB1 ALA B 1 1.385 -0.135 0.555 1.00 0.00 H -ATOM 63 HB2 ALA B 1 1.243 0.194 -1.105 1.00 0.00 H -ATOM 64 HB3 ALA B 1 2.385 1.136 -0.075 1.00 0.00 H -ATOM 65 C ALA B 1 0.294 3.001 -0.399 1.00 0.00 C -ATOM 66 O ALA B 1 0.470 3.951 0.330 1.00 0.00 O -HETATM 67 N CYM B 2 0.151 3.207 -1.727 1.00 0.00 N -HETATM 68 H CYM B 2 0.024 4.228 -2.001 1.00 0.00 H -HETATM 69 CA CYM B 2 -0.287 2.221 -2.782 1.00 0.00 C -HETATM 70 HA CYM B 2 -0.389 1.199 -2.372 1.00 0.00 H -HETATM 71 CB CYM B 2 -1.744 2.631 -3.209 1.00 0.00 C -HETATM 72 HB3 CYM B 2 -1.978 2.094 -4.145 1.00 0.00 H -HETATM 73 HB2 CYM B 2 -1.914 3.741 -3.369 1.00 0.00 H -HETATM 74 SG CYM B 2 -2.902 2.062 -1.898 1.00 0.00 S -HETATM 75 C CYM B 2 0.702 2.233 -3.981 1.00 0.00 C -HETATM 76 O CYM B 2 0.943 1.208 -4.586 1.00 0.00 O -HETATM 77 N CYM B 3 1.398 3.380 -4.222 1.00 0.00 N -HETATM 78 H CYM B 3 1.169 4.117 -3.636 1.00 0.00 H -HETATM 79 CA CYM B 3 2.621 3.480 -4.996 1.00 0.00 C -HETATM 80 HA CYM B 3 2.483 3.223 -6.030 1.00 0.00 H -HETATM 81 CB CYM B 3 3.008 4.871 -4.968 1.00 0.00 C -HETATM 82 HB3 CYM B 3 3.973 4.996 -5.404 1.00 0.00 H -HETATM 83 HB2 CYM B 3 3.044 5.292 -3.928 1.00 0.00 H -HETATM 84 SG CYM B 3 1.772 5.830 -5.952 1.00 0.00 S -HETATM 85 C CYM B 3 3.670 2.460 -4.490 1.00 0.00 C -HETATM 86 O CYM B 3 3.640 1.917 -3.412 1.00 0.00 O -HETATM 87 N CYM B 4 4.597 2.273 -5.385 1.00 0.00 N -HETATM 88 H CYM B 4 4.588 2.908 -6.104 1.00 0.00 H -HETATM 89 CA CYM B 4 5.649 1.288 -5.526 1.00 0.00 C -HETATM 90 HA CYM B 4 5.289 0.238 -5.268 1.00 0.00 H -HETATM 91 CB CYM B 4 6.002 1.490 -7.010 1.00 0.00 C -HETATM 92 HB3 CYM B 4 6.524 2.459 -7.272 1.00 0.00 H -HETATM 93 HB2 CYM B 4 5.132 1.524 -7.578 1.00 0.00 H -HETATM 94 SG CYM B 4 6.966 0.098 -7.607 1.00 0.00 S -HETATM 95 C CYM B 4 6.760 1.713 -4.553 1.00 0.00 C -HETATM 96 O CYM B 4 6.981 2.918 -4.299 1.00 0.00 O -ATOM 97 N ALA B 5 7.397 0.790 -3.934 1.00 0.00 N -ATOM 98 H ALA B 5 7.289 -0.169 -4.298 1.00 0.00 H -ATOM 99 CA ALA B 5 8.030 0.931 -2.676 1.00 0.00 C -ATOM 100 HA ALA B 5 8.549 1.875 -2.591 1.00 0.00 H -ATOM 101 CB ALA B 5 7.033 0.963 -1.504 1.00 0.00 C -ATOM 102 HB1 ALA B 5 6.375 0.159 -1.680 1.00 0.00 H -ATOM 103 HB2 ALA B 5 7.594 0.916 -0.518 1.00 0.00 H -ATOM 104 HB3 ALA B 5 6.525 1.963 -1.568 1.00 0.00 H -ATOM 105 C ALA B 5 9.111 -0.205 -2.486 1.00 0.00 C -ATOM 106 O ALA B 5 10.141 0.107 -1.850 1.00 0.00 O -ATOM 107 OXT ALA B 5 8.974 -1.266 -3.081 1.00 0.00 O +ATOM 55 N ALA B 1 -1.169 1.279 -2.058 1.00 0.00 N +ATOM 56 H ALA B 1 -0.867 0.608 -2.691 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.415 2.176 -2.471 1.00 0.00 H +ATOM 58 H3 ALA B 1 -2.037 0.978 -1.606 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.132 1.410 -1.003 1.00 0.00 C +ATOM 60 HA ALA B 1 0.803 1.699 -1.509 1.00 0.00 H +ATOM 61 CB ALA B 1 -0.403 2.528 -0.053 1.00 0.00 C +ATOM 62 HB1 ALA B 1 -1.260 2.311 0.593 1.00 0.00 H +ATOM 63 HB2 ALA B 1 0.466 2.526 0.661 1.00 0.00 H +ATOM 64 HB3 ALA B 1 -0.465 3.536 -0.497 1.00 0.00 H +ATOM 65 C ALA B 1 0.111 0.090 -0.277 1.00 0.00 C +ATOM 66 O ALA B 1 -0.092 -0.030 0.910 1.00 0.00 O +HETATM 67 N CYM B 2 0.400 -0.992 -1.018 1.00 0.00 N +HETATM 68 H CYM B 2 0.037 -0.992 -1.989 1.00 0.00 H +HETATM 69 CA CYM B 2 1.812 -1.478 -1.120 1.00 0.00 C +HETATM 70 HA CYM B 2 1.728 -2.490 -1.299 1.00 0.00 H +HETATM 71 CB CYM B 2 2.412 -0.804 -2.399 1.00 0.00 C +HETATM 72 HB3 CYM B 2 3.212 -1.470 -2.804 1.00 0.00 H +HETATM 73 HB2 CYM B 2 2.934 0.165 -2.173 1.00 0.00 H +HETATM 74 SG CYM B 2 1.134 -0.368 -3.659 1.00 0.00 S +HETATM 75 C CYM B 2 2.661 -1.339 0.126 1.00 0.00 C +HETATM 76 O CYM B 2 3.542 -0.541 0.212 1.00 0.00 O +HETATM 77 N CYM B 3 2.346 -2.193 1.133 1.00 0.00 N +HETATM 78 H CYM B 3 1.605 -2.841 0.976 1.00 0.00 H +HETATM 79 CA CYM B 3 2.858 -2.257 2.441 1.00 0.00 C +HETATM 80 HA CYM B 3 2.474 -1.419 3.027 1.00 0.00 H +HETATM 81 CB CYM B 3 2.254 -3.593 2.993 1.00 0.00 C +HETATM 82 HB3 CYM B 3 2.025 -3.374 4.065 1.00 0.00 H +HETATM 83 HB2 CYM B 3 2.989 -4.355 2.963 1.00 0.00 H +HETATM 84 SG CYM B 3 0.563 -3.946 2.244 1.00 0.00 S +HETATM 85 C CYM B 3 4.355 -2.104 2.729 1.00 0.00 C +HETATM 86 O CYM B 3 4.702 -1.679 3.849 1.00 0.00 O +HETATM 87 N CYM B 4 5.185 -2.314 1.728 1.00 0.00 N +HETATM 88 H CYM B 4 4.727 -2.462 0.776 1.00 0.00 H +HETATM 89 CA CYM B 4 6.679 -2.315 1.815 1.00 0.00 C +HETATM 90 HA CYM B 4 6.951 -1.501 2.427 1.00 0.00 H +HETATM 91 CB CYM B 4 7.227 -3.617 2.433 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.078 -4.436 1.701 1.00 0.00 H +HETATM 93 HB2 CYM B 4 6.630 -3.954 3.257 1.00 0.00 H +HETATM 94 SG CYM B 4 8.932 -3.423 2.992 1.00 0.00 S +HETATM 95 C CYM B 4 7.212 -1.975 0.407 1.00 0.00 C +HETATM 96 O CYM B 4 6.794 -2.607 -0.601 1.00 0.00 O +ATOM 97 N ALA B 5 8.073 -0.932 0.388 1.00 0.00 N +ATOM 98 H ALA B 5 8.383 -0.473 1.240 1.00 0.00 H +ATOM 99 CA ALA B 5 8.363 -0.158 -0.820 1.00 0.00 C +ATOM 100 HA ALA B 5 8.410 -0.856 -1.644 1.00 0.00 H +ATOM 101 CB ALA B 5 7.180 0.748 -1.110 1.00 0.00 C +ATOM 102 HB1 ALA B 5 7.164 1.642 -0.472 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.274 0.987 -2.212 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.225 0.230 -0.835 1.00 0.00 H +ATOM 105 C ALA B 5 9.655 0.601 -0.790 1.00 0.00 C +ATOM 106 O ALA B 5 10.011 1.243 0.234 1.00 0.00 O +ATOM 107 OXT ALA B 5 10.276 0.622 -1.865 1.00 0.00 O TER 108 ALA B 5 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -3.866 -4.454 2.148 1.00 0.00 N -ATOM 2 H ALA A 1 -3.367 -3.835 2.843 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.804 -4.672 2.417 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.912 -4.079 1.230 1.00 0.00 H -ATOM 5 CA ALA A 1 -3.142 -5.715 2.198 1.00 0.00 C -ATOM 6 HA ALA A 1 -2.941 -5.870 3.249 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.910 -6.976 1.770 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.908 -7.037 2.180 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.073 -6.971 0.674 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -3.350 -7.855 2.015 1.00 0.00 H -ATOM 11 C ALA A 1 -1.746 -5.613 1.608 1.00 0.00 C -ATOM 12 O ALA A 1 -0.851 -6.168 2.273 1.00 0.00 O -HETATM 13 N CYM A 2 -1.231 -5.071 0.513 1.00 0.00 N -HETATM 14 H CYM A 2 -0.283 -5.252 0.460 1.00 0.00 H -HETATM 15 CA CYM A 2 -1.884 -4.244 -0.549 1.00 0.00 C -HETATM 16 HA CYM A 2 -1.115 -3.959 -1.319 1.00 0.00 H -HETATM 17 CB CYM A 2 -2.941 -5.149 -1.205 1.00 0.00 C -HETATM 18 HB3 CYM A 2 -3.214 -4.772 -2.203 1.00 0.00 H -HETATM 19 HB2 CYM A 2 -3.871 -5.133 -0.712 1.00 0.00 H -HETATM 20 SG CYM A 2 -2.430 -6.932 -1.441 1.00 0.00 S -HETATM 21 C CYM A 2 -2.417 -2.844 -0.188 1.00 0.00 C -HETATM 22 O CYM A 2 -1.724 -1.827 0.001 1.00 0.00 O -HETATM 23 N CYM A 3 -3.779 -2.813 -0.072 1.00 0.00 N -HETATM 24 H CYM A 3 -4.255 -3.619 -0.410 1.00 0.00 H -HETATM 25 CA CYM A 3 -4.625 -1.727 0.545 1.00 0.00 C -HETATM 26 HA CYM A 3 -4.479 -0.891 -0.106 1.00 0.00 H -HETATM 27 CB CYM A 3 -6.085 -2.227 0.345 1.00 0.00 C -HETATM 28 HB3 CYM A 3 -6.286 -2.028 -0.645 1.00 0.00 H -HETATM 29 HB2 CYM A 3 -6.842 -1.703 0.949 1.00 0.00 H -HETATM 30 SG CYM A 3 -6.283 -4.051 0.616 1.00 0.00 S -HETATM 31 C CYM A 3 -4.418 -1.238 1.995 1.00 0.00 C -HETATM 32 O CYM A 3 -5.283 -0.599 2.621 1.00 0.00 O -HETATM 33 N CYM A 4 -3.180 -1.559 2.534 1.00 0.00 N -HETATM 34 H CYM A 4 -2.482 -1.916 1.886 1.00 0.00 H -HETATM 35 CA CYM A 4 -2.768 -1.385 3.938 1.00 0.00 C -HETATM 36 HA CYM A 4 -3.582 -1.004 4.564 1.00 0.00 H -HETATM 37 CB CYM A 4 -2.056 -2.691 4.391 1.00 0.00 C -HETATM 38 HB3 CYM A 4 -1.399 -2.469 5.266 1.00 0.00 H -HETATM 39 HB2 CYM A 4 -1.373 -3.006 3.532 1.00 0.00 H -HETATM 40 SG CYM A 4 -3.176 -4.021 4.934 1.00 0.00 S -HETATM 41 C CYM A 4 -1.704 -0.269 3.973 1.00 0.00 C -HETATM 42 O CYM A 4 -1.009 -0.133 2.957 1.00 0.00 O -ATOM 43 N ALA A 5 -1.653 0.511 5.069 1.00 0.00 N -ATOM 44 H ALA A 5 -2.217 0.254 5.907 1.00 0.00 H -ATOM 45 CA ALA A 5 -0.900 1.737 5.226 1.00 0.00 C -ATOM 46 HA ALA A 5 0.084 1.472 4.818 1.00 0.00 H -ATOM 47 CB ALA A 5 -1.587 2.897 4.586 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.556 2.982 4.997 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.918 3.697 4.674 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -1.709 2.710 3.532 1.00 0.00 H -ATOM 51 C ALA A 5 -0.504 2.047 6.701 1.00 0.00 C -ATOM 52 O ALA A 5 0.514 2.668 7.020 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.373 1.641 7.525 1.00 0.00 O +ATOM 1 N ALA A 1 -1.824 -2.315 1.312 1.00 0.00 N +ATOM 2 H ALA A 1 -2.660 -1.911 1.695 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.259 -1.648 0.788 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.240 -2.646 2.055 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.024 -3.522 0.438 1.00 0.00 C +ATOM 6 HA ALA A 1 -0.960 -3.861 0.163 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.688 -4.684 1.157 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.619 -4.301 1.586 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.806 -5.493 0.449 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -1.999 -4.991 1.937 1.00 0.00 H +ATOM 11 C ALA A 1 -2.813 -3.042 -0.789 1.00 0.00 C +ATOM 12 O ALA A 1 -2.403 -2.091 -1.457 1.00 0.00 O +HETATM 13 N CYM A 2 -3.966 -3.603 -1.180 1.00 0.00 N +HETATM 14 H CYM A 2 -4.375 -4.321 -0.679 1.00 0.00 H +HETATM 15 CA CYM A 2 -4.891 -3.145 -2.235 1.00 0.00 C +HETATM 16 HA CYM A 2 -4.298 -3.039 -3.154 1.00 0.00 H +HETATM 17 CB CYM A 2 -5.913 -4.218 -2.339 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -5.309 -4.935 -2.974 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -6.765 -3.872 -2.950 1.00 0.00 H +HETATM 20 SG CYM A 2 -6.363 -5.001 -0.765 1.00 0.00 S +HETATM 21 C CYM A 2 -5.520 -1.789 -1.765 1.00 0.00 C +HETATM 22 O CYM A 2 -6.080 -0.978 -2.585 1.00 0.00 O +HETATM 23 N CYM A 3 -5.433 -1.479 -0.475 1.00 0.00 N +HETATM 24 H CYM A 3 -4.971 -2.128 0.144 1.00 0.00 H +HETATM 25 CA CYM A 3 -5.634 -0.147 0.083 1.00 0.00 C +HETATM 26 HA CYM A 3 -6.553 0.185 -0.360 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.761 -0.244 1.588 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.758 -0.519 1.841 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -5.520 0.740 1.990 1.00 0.00 H +HETATM 30 SG CYM A 3 -4.677 -1.474 2.432 1.00 0.00 S +HETATM 31 C CYM A 3 -4.528 0.913 -0.268 1.00 0.00 C +HETATM 32 O CYM A 3 -3.348 0.596 -0.318 1.00 0.00 O +HETATM 33 N CYM A 4 -4.935 2.167 -0.583 1.00 0.00 N +HETATM 34 H CYM A 4 -5.918 2.249 -0.650 1.00 0.00 H +HETATM 35 CA CYM A 4 -4.159 3.347 -0.930 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.261 3.323 -0.338 1.00 0.00 H +HETATM 37 CB CYM A 4 -3.867 3.276 -2.449 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -4.518 3.865 -2.992 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -3.817 2.290 -2.737 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.183 3.932 -2.782 1.00 0.00 S +HETATM 41 C CYM A 4 -4.892 4.639 -0.554 1.00 0.00 C +HETATM 42 O CYM A 4 -6.044 4.552 -0.114 1.00 0.00 O +ATOM 43 N ALA A 5 -4.254 5.782 -0.589 1.00 0.00 N +ATOM 44 H ALA A 5 -3.325 5.770 -0.936 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.625 6.989 0.185 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.684 6.915 0.498 1.00 0.00 H +ATOM 47 CB ALA A 5 -3.825 6.969 1.535 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.769 6.754 1.317 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -3.875 7.966 2.003 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -4.280 6.214 2.218 1.00 0.00 H +ATOM 51 C ALA A 5 -4.300 8.280 -0.647 1.00 0.00 C +ATOM 52 O ALA A 5 -3.211 8.370 -1.246 1.00 0.00 O +ATOM 53 OXT ALA A 5 -5.117 9.266 -0.605 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ALA B 1 -1.396 1.058 0.529 1.00 0.00 N -ATOM 56 H ALA B 1 -1.994 1.704 1.042 1.00 0.00 H -ATOM 57 H2 ALA B 1 -1.439 0.022 0.842 1.00 0.00 H -ATOM 58 H3 ALA B 1 -1.670 1.168 -0.347 1.00 0.00 H -ATOM 59 CA ALA B 1 -0.076 1.640 0.797 1.00 0.00 C -ATOM 60 HA ALA B 1 0.028 1.811 1.867 1.00 0.00 H -ATOM 61 CB ALA B 1 1.082 0.582 0.403 1.00 0.00 C -ATOM 62 HB1 ALA B 1 0.631 -0.404 0.702 1.00 0.00 H -ATOM 63 HB2 ALA B 1 1.278 0.633 -0.697 1.00 0.00 H -ATOM 64 HB3 ALA B 1 2.009 0.708 0.896 1.00 0.00 H -ATOM 65 C ALA B 1 0.108 3.037 0.156 1.00 0.00 C -ATOM 66 O ALA B 1 0.553 3.931 0.849 1.00 0.00 O -HETATM 67 N CYM B 2 -0.112 3.203 -1.126 1.00 0.00 N -HETATM 68 H CYM B 2 -0.225 4.203 -1.273 1.00 0.00 H -HETATM 69 CA CYM B 2 -0.423 2.310 -2.225 1.00 0.00 C -HETATM 70 HA CYM B 2 -0.426 1.245 -1.902 1.00 0.00 H -HETATM 71 CB CYM B 2 -1.894 2.658 -2.725 1.00 0.00 C -HETATM 72 HB3 CYM B 2 -2.173 1.923 -3.539 1.00 0.00 H -HETATM 73 HB2 CYM B 2 -1.958 3.663 -3.078 1.00 0.00 H -HETATM 74 SG CYM B 2 -3.128 2.554 -1.363 1.00 0.00 S -HETATM 75 C CYM B 2 0.539 2.312 -3.444 1.00 0.00 C -HETATM 76 O CYM B 2 0.502 1.341 -4.273 1.00 0.00 O -HETATM 77 N CYM B 3 1.347 3.389 -3.559 1.00 0.00 N -HETATM 78 H CYM B 3 1.278 4.194 -2.951 1.00 0.00 H -HETATM 79 CA CYM B 3 2.525 3.460 -4.393 1.00 0.00 C -HETATM 80 HA CYM B 3 2.219 3.603 -5.385 1.00 0.00 H -HETATM 81 CB CYM B 3 3.093 4.898 -4.121 1.00 0.00 C -HETATM 82 HB3 CYM B 3 3.849 5.082 -4.864 1.00 0.00 H -HETATM 83 HB2 CYM B 3 3.607 4.817 -3.184 1.00 0.00 H -HETATM 84 SG CYM B 3 1.842 6.249 -4.064 1.00 0.00 S -HETATM 85 C CYM B 3 3.653 2.439 -4.260 1.00 0.00 C -HETATM 86 O CYM B 3 3.647 1.610 -3.345 1.00 0.00 O -HETATM 87 N CYM B 4 4.577 2.379 -5.233 1.00 0.00 N -HETATM 88 H CYM B 4 4.491 2.919 -6.109 1.00 0.00 H -HETATM 89 CA CYM B 4 5.681 1.427 -5.177 1.00 0.00 C -HETATM 90 HA CYM B 4 5.270 0.404 -5.016 1.00 0.00 H -HETATM 91 CB CYM B 4 6.379 1.557 -6.517 1.00 0.00 C -HETATM 92 HB3 CYM B 4 7.049 2.432 -6.522 1.00 0.00 H -HETATM 93 HB2 CYM B 4 5.738 1.838 -7.310 1.00 0.00 H -HETATM 94 SG CYM B 4 7.217 0.126 -7.213 1.00 0.00 S -HETATM 95 C CYM B 4 6.621 1.708 -3.926 1.00 0.00 C -HETATM 96 O CYM B 4 6.923 2.860 -3.562 1.00 0.00 O -ATOM 97 N ALA B 5 7.238 0.648 -3.400 1.00 0.00 N -ATOM 98 H ALA B 5 7.095 -0.234 -3.902 1.00 0.00 H -ATOM 99 CA ALA B 5 7.577 0.475 -1.958 1.00 0.00 C -ATOM 100 HA ALA B 5 7.812 1.480 -1.507 1.00 0.00 H -ATOM 101 CB ALA B 5 6.427 -0.201 -1.245 1.00 0.00 C -ATOM 102 HB1 ALA B 5 6.329 -1.291 -1.556 1.00 0.00 H -ATOM 103 HB2 ALA B 5 6.607 -0.110 -0.195 1.00 0.00 H -ATOM 104 HB3 ALA B 5 5.449 0.332 -1.502 1.00 0.00 H -ATOM 105 C ALA B 5 8.936 -0.199 -1.662 1.00 0.00 C -ATOM 106 O ALA B 5 9.863 0.464 -1.152 1.00 0.00 O -ATOM 107 OXT ALA B 5 9.079 -1.391 -1.944 1.00 0.00 O +ATOM 55 N ALA B 1 -1.013 1.337 -1.999 1.00 0.00 N +ATOM 56 H ALA B 1 -0.836 0.479 -2.562 1.00 0.00 H +ATOM 57 H2 ALA B 1 -0.875 2.129 -2.630 1.00 0.00 H +ATOM 58 H3 ALA B 1 -1.938 1.257 -1.543 1.00 0.00 H +ATOM 59 CA ALA B 1 0.001 1.490 -0.936 1.00 0.00 C +ATOM 60 HA ALA B 1 0.956 1.606 -1.403 1.00 0.00 H +ATOM 61 CB ALA B 1 -0.279 2.663 0.023 1.00 0.00 C +ATOM 62 HB1 ALA B 1 -1.305 2.555 0.336 1.00 0.00 H +ATOM 63 HB2 ALA B 1 0.454 2.579 0.838 1.00 0.00 H +ATOM 64 HB3 ALA B 1 -0.144 3.609 -0.520 1.00 0.00 H +ATOM 65 C ALA B 1 0.061 0.122 -0.178 1.00 0.00 C +ATOM 66 O ALA B 1 -0.026 0.001 0.990 1.00 0.00 O +HETATM 67 N CYM B 2 0.379 -0.938 -0.960 1.00 0.00 N +HETATM 68 H CYM B 2 -0.057 -0.959 -1.852 1.00 0.00 H +HETATM 69 CA CYM B 2 1.709 -1.252 -1.218 1.00 0.00 C +HETATM 70 HA CYM B 2 1.612 -2.278 -1.466 1.00 0.00 H +HETATM 71 CB CYM B 2 2.187 -0.455 -2.451 1.00 0.00 C +HETATM 72 HB3 CYM B 2 3.106 -0.935 -2.803 1.00 0.00 H +HETATM 73 HB2 CYM B 2 2.494 0.606 -2.250 1.00 0.00 H +HETATM 74 SG CYM B 2 0.858 -0.360 -3.733 1.00 0.00 S +HETATM 75 C CYM B 2 2.620 -1.207 0.043 1.00 0.00 C +HETATM 76 O CYM B 2 3.182 -0.199 0.397 1.00 0.00 O +HETATM 77 N CYM B 3 2.532 -2.276 0.824 1.00 0.00 N +HETATM 78 H CYM B 3 1.750 -2.838 0.615 1.00 0.00 H +HETATM 79 CA CYM B 3 2.804 -2.220 2.262 1.00 0.00 C +HETATM 80 HA CYM B 3 2.252 -1.344 2.590 1.00 0.00 H +HETATM 81 CB CYM B 3 2.231 -3.462 3.000 1.00 0.00 C +HETATM 82 HB3 CYM B 3 2.253 -3.339 4.139 1.00 0.00 H +HETATM 83 HB2 CYM B 3 2.887 -4.266 2.737 1.00 0.00 H +HETATM 84 SG CYM B 3 0.534 -3.796 2.399 1.00 0.00 S +HETATM 85 C CYM B 3 4.290 -2.063 2.671 1.00 0.00 C +HETATM 86 O CYM B 3 4.531 -1.781 3.868 1.00 0.00 O +HETATM 87 N CYM B 4 5.178 -2.397 1.712 1.00 0.00 N +HETATM 88 H CYM B 4 4.950 -2.554 0.719 1.00 0.00 H +HETATM 89 CA CYM B 4 6.608 -2.248 1.921 1.00 0.00 C +HETATM 90 HA CYM B 4 6.794 -1.348 2.570 1.00 0.00 H +HETATM 91 CB CYM B 4 7.260 -3.542 2.459 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.072 -4.373 1.764 1.00 0.00 H +HETATM 93 HB2 CYM B 4 6.721 -3.753 3.455 1.00 0.00 H +HETATM 94 SG CYM B 4 9.111 -3.410 2.845 1.00 0.00 S +HETATM 95 C CYM B 4 7.191 -1.916 0.526 1.00 0.00 C +HETATM 96 O CYM B 4 6.974 -2.629 -0.442 1.00 0.00 O +ATOM 97 N ALA B 5 7.845 -0.746 0.370 1.00 0.00 N +ATOM 98 H ALA B 5 8.153 -0.356 1.268 1.00 0.00 H +ATOM 99 CA ALA B 5 8.082 0.078 -0.863 1.00 0.00 C +ATOM 100 HA ALA B 5 8.186 -0.604 -1.704 1.00 0.00 H +ATOM 101 CB ALA B 5 6.823 0.938 -1.082 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.599 1.437 -0.172 1.00 0.00 H +ATOM 103 HB2 ALA B 5 7.075 1.639 -1.867 1.00 0.00 H +ATOM 104 HB3 ALA B 5 6.015 0.292 -1.280 1.00 0.00 H +ATOM 105 C ALA B 5 9.382 0.981 -0.955 1.00 0.00 C +ATOM 106 O ALA B 5 9.554 1.845 -0.070 1.00 0.00 O +ATOM 107 OXT ALA B 5 10.034 0.871 -2.015 1.00 0.00 O TER 108 ALA B 5 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -3.848 -4.514 2.093 1.00 0.00 N -ATOM 2 H ALA A 1 -3.423 -3.904 2.840 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.764 -4.797 2.528 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.119 -4.061 1.258 1.00 0.00 H -ATOM 5 CA ALA A 1 -3.006 -5.725 1.779 1.00 0.00 C -ATOM 6 HA ALA A 1 -2.714 -6.092 2.798 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.803 -6.827 1.092 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.508 -7.268 1.826 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.260 -6.516 0.163 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -3.118 -7.711 0.889 1.00 0.00 H -ATOM 11 C ALA A 1 -1.599 -5.566 1.118 1.00 0.00 C -ATOM 12 O ALA A 1 -0.648 -6.128 1.611 1.00 0.00 O -HETATM 13 N CYM A 2 -1.386 -4.866 -0.020 1.00 0.00 N -HETATM 14 H CYM A 2 -0.462 -4.947 -0.428 1.00 0.00 H -HETATM 15 CA CYM A 2 -2.268 -4.018 -0.909 1.00 0.00 C -HETATM 16 HA CYM A 2 -1.522 -3.752 -1.773 1.00 0.00 H -HETATM 17 CB CYM A 2 -3.391 -4.788 -1.611 1.00 0.00 C -HETATM 18 HB3 CYM A 2 -3.758 -4.298 -2.481 1.00 0.00 H -HETATM 19 HB2 CYM A 2 -4.149 -4.857 -0.917 1.00 0.00 H -HETATM 20 SG CYM A 2 -2.817 -6.423 -2.212 1.00 0.00 S -HETATM 21 C CYM A 2 -2.717 -2.607 -0.378 1.00 0.00 C -HETATM 22 O CYM A 2 -1.882 -1.827 0.127 1.00 0.00 O -HETATM 23 N CYM A 3 -3.964 -2.447 -0.130 1.00 0.00 N -HETATM 24 H CYM A 3 -4.565 -3.218 -0.435 1.00 0.00 H -HETATM 25 CA CYM A 3 -4.769 -1.424 0.562 1.00 0.00 C -HETATM 26 HA CYM A 3 -4.849 -0.470 -0.034 1.00 0.00 H -HETATM 27 CB CYM A 3 -6.272 -1.980 0.564 1.00 0.00 C -HETATM 28 HB3 CYM A 3 -6.685 -1.841 -0.435 1.00 0.00 H -HETATM 29 HB2 CYM A 3 -6.925 -1.458 1.290 1.00 0.00 H -HETATM 30 SG CYM A 3 -6.423 -3.888 0.790 1.00 0.00 S -HETATM 31 C CYM A 3 -4.373 -1.140 2.027 1.00 0.00 C -HETATM 32 O CYM A 3 -5.105 -0.345 2.616 1.00 0.00 O -HETATM 33 N CYM A 4 -3.252 -1.630 2.610 1.00 0.00 N -HETATM 34 H CYM A 4 -2.730 -2.132 1.901 1.00 0.00 H -HETATM 35 CA CYM A 4 -2.725 -1.392 3.935 1.00 0.00 C -HETATM 36 HA CYM A 4 -3.539 -1.289 4.616 1.00 0.00 H -HETATM 37 CB CYM A 4 -1.906 -2.585 4.405 1.00 0.00 C -HETATM 38 HB3 CYM A 4 -1.296 -2.317 5.277 1.00 0.00 H -HETATM 39 HB2 CYM A 4 -1.204 -2.851 3.613 1.00 0.00 H -HETATM 40 SG CYM A 4 -3.051 -3.913 4.781 1.00 0.00 S -HETATM 41 C CYM A 4 -1.769 -0.162 4.051 1.00 0.00 C -HETATM 42 O CYM A 4 -1.360 0.351 3.019 1.00 0.00 O -ATOM 43 N ALA A 5 -1.441 0.246 5.281 1.00 0.00 N -ATOM 44 H ALA A 5 -1.780 -0.247 6.095 1.00 0.00 H -ATOM 45 CA ALA A 5 -0.554 1.426 5.625 1.00 0.00 C -ATOM 46 HA ALA A 5 0.411 1.340 5.022 1.00 0.00 H -ATOM 47 CB ALA A 5 -1.159 2.764 5.306 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.122 2.826 5.785 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.489 3.577 5.680 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -1.151 2.861 4.190 1.00 0.00 H -ATOM 51 C ALA A 5 -0.255 1.280 7.173 1.00 0.00 C -ATOM 52 O ALA A 5 0.918 1.601 7.584 1.00 0.00 O -ATOM 53 OXT ALA A 5 -1.225 0.938 7.935 1.00 0.00 O +ATOM 1 N ALA A 1 -1.850 -2.119 1.524 1.00 0.00 N +ATOM 2 H ALA A 1 -2.772 -1.687 1.560 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.167 -1.485 1.112 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.493 -2.365 2.459 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.062 -3.241 0.620 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.039 -3.523 0.239 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.672 -4.427 1.365 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.685 -4.225 1.697 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -2.660 -5.253 0.656 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.106 -4.667 2.275 1.00 0.00 H +ATOM 11 C ALA A 1 -2.780 -2.920 -0.716 1.00 0.00 C +ATOM 12 O ALA A 1 -2.218 -2.294 -1.604 1.00 0.00 O +HETATM 13 N CYM A 2 -4.045 -3.366 -0.862 1.00 0.00 N +HETATM 14 H CYM A 2 -4.373 -3.928 -0.174 1.00 0.00 H +HETATM 15 CA CYM A 2 -5.005 -2.988 -1.895 1.00 0.00 C +HETATM 16 HA CYM A 2 -4.466 -2.996 -2.856 1.00 0.00 H +HETATM 17 CB CYM A 2 -5.956 -4.115 -2.119 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -5.562 -4.794 -2.893 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -6.945 -3.651 -2.357 1.00 0.00 H +HETATM 20 SG CYM A 2 -6.458 -5.268 -0.759 1.00 0.00 S +HETATM 21 C CYM A 2 -5.596 -1.617 -1.650 1.00 0.00 C +HETATM 22 O CYM A 2 -6.009 -0.921 -2.622 1.00 0.00 O +HETATM 23 N CYM A 3 -5.505 -1.159 -0.368 1.00 0.00 N +HETATM 24 H CYM A 3 -5.201 -1.795 0.364 1.00 0.00 H +HETATM 25 CA CYM A 3 -5.695 0.158 0.147 1.00 0.00 C +HETATM 26 HA CYM A 3 -6.656 0.538 -0.104 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.740 -0.152 1.672 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.737 -0.293 2.042 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -5.346 0.694 2.148 1.00 0.00 H +HETATM 30 SG CYM A 3 -4.741 -1.462 2.380 1.00 0.00 S +HETATM 31 C CYM A 3 -4.598 1.060 -0.329 1.00 0.00 C +HETATM 32 O CYM A 3 -3.423 0.741 -0.309 1.00 0.00 O +HETATM 33 N CYM A 4 -4.974 2.256 -0.643 1.00 0.00 N +HETATM 34 H CYM A 4 -5.966 2.359 -0.723 1.00 0.00 H +HETATM 35 CA CYM A 4 -4.156 3.403 -1.128 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.150 3.385 -0.728 1.00 0.00 H +HETATM 37 CB CYM A 4 -4.013 3.096 -2.601 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -4.850 3.580 -3.117 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -3.946 2.008 -2.805 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.509 4.050 -2.988 1.00 0.00 S +HETATM 41 C CYM A 4 -4.723 4.779 -0.704 1.00 0.00 C +HETATM 42 O CYM A 4 -5.858 4.812 -0.228 1.00 0.00 O +ATOM 43 N ALA A 5 -3.934 5.861 -0.647 1.00 0.00 N +ATOM 44 H ALA A 5 -3.044 5.819 -1.018 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.431 7.030 0.159 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.489 6.961 0.488 1.00 0.00 H +ATOM 47 CB ALA A 5 -3.730 6.823 1.531 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.691 6.767 1.290 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -3.811 7.708 2.190 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -4.080 5.977 2.111 1.00 0.00 H +ATOM 51 C ALA A 5 -4.151 8.427 -0.510 1.00 0.00 C +ATOM 52 O ALA A 5 -2.967 8.731 -0.813 1.00 0.00 O +ATOM 53 OXT ALA A 5 -5.051 9.296 -0.565 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ALA B 1 -1.507 1.121 0.177 1.00 0.00 N -ATOM 56 H ALA B 1 -2.205 1.639 0.715 1.00 0.00 H -ATOM 57 H2 ALA B 1 -1.470 0.113 0.513 1.00 0.00 H -ATOM 58 H3 ALA B 1 -1.842 1.221 -0.732 1.00 0.00 H -ATOM 59 CA ALA B 1 -0.243 1.814 0.420 1.00 0.00 C -ATOM 60 HA ALA B 1 -0.106 1.988 1.499 1.00 0.00 H -ATOM 61 CB ALA B 1 1.014 0.941 0.004 1.00 0.00 C -ATOM 62 HB1 ALA B 1 0.969 -0.014 0.541 1.00 0.00 H -ATOM 63 HB2 ALA B 1 1.009 0.780 -1.112 1.00 0.00 H -ATOM 64 HB3 ALA B 1 1.890 1.498 0.341 1.00 0.00 H -ATOM 65 C ALA B 1 -0.245 3.189 -0.131 1.00 0.00 C -ATOM 66 O ALA B 1 -0.165 4.115 0.653 1.00 0.00 O -HETATM 67 N CYM B 2 -0.332 3.397 -1.434 1.00 0.00 N -HETATM 68 H CYM B 2 -0.311 4.360 -1.718 1.00 0.00 H -HETATM 69 CA CYM B 2 -0.583 2.427 -2.513 1.00 0.00 C -HETATM 70 HA CYM B 2 -0.298 1.415 -2.253 1.00 0.00 H -HETATM 71 CB CYM B 2 -2.047 2.508 -2.850 1.00 0.00 C -HETATM 72 HB3 CYM B 2 -2.328 1.759 -3.621 1.00 0.00 H -HETATM 73 HB2 CYM B 2 -2.271 3.518 -3.217 1.00 0.00 H -HETATM 74 SG CYM B 2 -3.324 2.340 -1.501 1.00 0.00 S -HETATM 75 C CYM B 2 0.374 2.623 -3.700 1.00 0.00 C -HETATM 76 O CYM B 2 0.307 1.870 -4.660 1.00 0.00 O -HETATM 77 N CYM B 3 1.306 3.619 -3.610 1.00 0.00 N -HETATM 78 H CYM B 3 1.336 4.283 -2.842 1.00 0.00 H -HETATM 79 CA CYM B 3 2.542 3.700 -4.408 1.00 0.00 C -HETATM 80 HA CYM B 3 2.264 3.814 -5.478 1.00 0.00 H -HETATM 81 CB CYM B 3 3.390 4.957 -4.058 1.00 0.00 C -HETATM 82 HB3 CYM B 3 4.196 4.950 -4.786 1.00 0.00 H -HETATM 83 HB2 CYM B 3 3.889 4.858 -3.103 1.00 0.00 H -HETATM 84 SG CYM B 3 2.504 6.576 -4.176 1.00 0.00 S -HETATM 85 C CYM B 3 3.396 2.429 -4.194 1.00 0.00 C -HETATM 86 O CYM B 3 3.238 1.711 -3.265 1.00 0.00 O -HETATM 87 N CYM B 4 4.404 2.215 -5.074 1.00 0.00 N -HETATM 88 H CYM B 4 4.580 2.981 -5.726 1.00 0.00 H -HETATM 89 CA CYM B 4 5.516 1.205 -5.026 1.00 0.00 C -HETATM 90 HA CYM B 4 5.121 0.191 -4.841 1.00 0.00 H -HETATM 91 CB CYM B 4 6.118 1.155 -6.492 1.00 0.00 C -HETATM 92 HB3 CYM B 4 6.553 2.123 -6.698 1.00 0.00 H -HETATM 93 HB2 CYM B 4 5.282 0.894 -7.194 1.00 0.00 H -HETATM 94 SG CYM B 4 7.204 -0.227 -6.752 1.00 0.00 S -HETATM 95 C CYM B 4 6.563 1.509 -3.922 1.00 0.00 C -HETATM 96 O CYM B 4 6.865 2.700 -3.685 1.00 0.00 O -ATOM 97 N ALA B 5 7.125 0.570 -3.124 1.00 0.00 N -ATOM 98 H ALA B 5 6.907 -0.398 -3.382 1.00 0.00 H -ATOM 99 CA ALA B 5 7.977 0.786 -1.966 1.00 0.00 C -ATOM 100 HA ALA B 5 8.604 1.652 -2.168 1.00 0.00 H -ATOM 101 CB ALA B 5 7.046 1.166 -0.746 1.00 0.00 C -ATOM 102 HB1 ALA B 5 6.437 0.271 -0.473 1.00 0.00 H -ATOM 103 HB2 ALA B 5 7.607 1.351 0.142 1.00 0.00 H -ATOM 104 HB3 ALA B 5 6.539 2.107 -0.982 1.00 0.00 H -ATOM 105 C ALA B 5 8.958 -0.455 -1.616 1.00 0.00 C -ATOM 106 O ALA B 5 10.063 -0.177 -1.118 1.00 0.00 O -ATOM 107 OXT ALA B 5 8.546 -1.652 -1.795 1.00 0.00 O +ATOM 55 N ALA B 1 -1.450 1.374 -1.949 1.00 0.00 N +ATOM 56 H ALA B 1 -1.233 0.577 -2.571 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.609 2.240 -2.454 1.00 0.00 H +ATOM 58 H3 ALA B 1 -2.348 1.282 -1.500 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.382 1.436 -0.960 1.00 0.00 C +ATOM 60 HA ALA B 1 0.495 1.621 -1.535 1.00 0.00 H +ATOM 61 CB ALA B 1 -0.567 2.634 -0.006 1.00 0.00 C +ATOM 62 HB1 ALA B 1 -1.479 2.558 0.515 1.00 0.00 H +ATOM 63 HB2 ALA B 1 0.294 2.801 0.655 1.00 0.00 H +ATOM 64 HB3 ALA B 1 -0.732 3.534 -0.582 1.00 0.00 H +ATOM 65 C ALA B 1 -0.188 0.126 -0.197 1.00 0.00 C +ATOM 66 O ALA B 1 -0.341 0.066 0.978 1.00 0.00 O +HETATM 67 N CYM B 2 0.286 -0.854 -0.952 1.00 0.00 N +HETATM 68 H CYM B 2 -0.034 -0.806 -1.890 1.00 0.00 H +HETATM 69 CA CYM B 2 1.629 -1.339 -1.063 1.00 0.00 C +HETATM 70 HA CYM B 2 1.508 -2.363 -1.281 1.00 0.00 H +HETATM 71 CB CYM B 2 2.132 -0.624 -2.380 1.00 0.00 C +HETATM 72 HB3 CYM B 2 2.773 -1.255 -2.885 1.00 0.00 H +HETATM 73 HB2 CYM B 2 2.740 0.234 -2.099 1.00 0.00 H +HETATM 74 SG CYM B 2 0.831 -0.060 -3.543 1.00 0.00 S +HETATM 75 C CYM B 2 2.607 -1.194 0.146 1.00 0.00 C +HETATM 76 O CYM B 2 3.263 -0.173 0.335 1.00 0.00 O +HETATM 77 N CYM B 3 2.436 -2.252 0.998 1.00 0.00 N +HETATM 78 H CYM B 3 1.738 -2.980 0.784 1.00 0.00 H +HETATM 79 CA CYM B 3 2.843 -2.274 2.400 1.00 0.00 C +HETATM 80 HA CYM B 3 2.259 -1.489 2.863 1.00 0.00 H +HETATM 81 CB CYM B 3 2.321 -3.589 2.899 1.00 0.00 C +HETATM 82 HB3 CYM B 3 2.567 -3.546 3.978 1.00 0.00 H +HETATM 83 HB2 CYM B 3 2.905 -4.379 2.549 1.00 0.00 H +HETATM 84 SG CYM B 3 0.482 -3.729 2.654 1.00 0.00 S +HETATM 85 C CYM B 3 4.312 -2.084 2.742 1.00 0.00 C +HETATM 86 O CYM B 3 4.606 -1.993 3.948 1.00 0.00 O +HETATM 87 N CYM B 4 5.238 -2.212 1.790 1.00 0.00 N +HETATM 88 H CYM B 4 4.804 -2.423 0.893 1.00 0.00 H +HETATM 89 CA CYM B 4 6.656 -2.086 1.878 1.00 0.00 C +HETATM 90 HA CYM B 4 6.928 -1.266 2.614 1.00 0.00 H +HETATM 91 CB CYM B 4 7.232 -3.414 2.437 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.064 -4.197 1.737 1.00 0.00 H +HETATM 93 HB2 CYM B 4 6.795 -3.730 3.394 1.00 0.00 H +HETATM 94 SG CYM B 4 9.071 -3.337 2.690 1.00 0.00 S +HETATM 95 C CYM B 4 7.197 -1.781 0.465 1.00 0.00 C +HETATM 96 O CYM B 4 6.970 -2.522 -0.550 1.00 0.00 O +ATOM 97 N ALA B 5 7.730 -0.513 0.302 1.00 0.00 N +ATOM 98 H ALA B 5 8.032 0.068 1.121 1.00 0.00 H +ATOM 99 CA ALA B 5 7.824 0.118 -1.039 1.00 0.00 C +ATOM 100 HA ALA B 5 8.125 -0.627 -1.707 1.00 0.00 H +ATOM 101 CB ALA B 5 6.463 0.742 -1.358 1.00 0.00 C +ATOM 102 HB1 ALA B 5 6.162 1.506 -0.564 1.00 0.00 H +ATOM 103 HB2 ALA B 5 6.512 1.390 -2.265 1.00 0.00 H +ATOM 104 HB3 ALA B 5 5.616 0.069 -1.451 1.00 0.00 H +ATOM 105 C ALA B 5 9.041 1.135 -1.007 1.00 0.00 C +ATOM 106 O ALA B 5 9.186 1.999 -0.100 1.00 0.00 O +ATOM 107 OXT ALA B 5 9.810 1.046 -2.048 1.00 0.00 O TER 108 ALA B 5 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -3.565 -4.341 2.276 1.00 0.00 N -ATOM 2 H ALA A 1 -3.006 -3.549 2.487 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.225 -4.505 3.037 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.045 -4.206 1.367 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.708 -5.512 2.266 1.00 0.00 C -ATOM 6 HA ALA A 1 -2.304 -5.538 3.295 1.00 0.00 H -ATOM 7 CB ALA A 1 -3.577 -6.728 2.120 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.209 -6.916 2.966 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.029 -6.776 1.114 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.972 -7.608 2.005 1.00 0.00 H -ATOM 11 C ALA A 1 -1.532 -5.479 1.257 1.00 0.00 C -ATOM 12 O ALA A 1 -0.487 -6.038 1.592 1.00 0.00 O -HETATM 13 N CYM A 2 -1.479 -4.819 0.085 1.00 0.00 N -HETATM 14 H CYM A 2 -0.778 -5.137 -0.537 1.00 0.00 H -HETATM 15 CA CYM A 2 -2.520 -3.962 -0.543 1.00 0.00 C -HETATM 16 HA CYM A 2 -2.069 -3.906 -1.560 1.00 0.00 H -HETATM 17 CB CYM A 2 -3.738 -4.709 -1.064 1.00 0.00 C -HETATM 18 HB3 CYM A 2 -4.115 -4.263 -1.921 1.00 0.00 H -HETATM 19 HB2 CYM A 2 -4.576 -4.573 -0.358 1.00 0.00 H -HETATM 20 SG CYM A 2 -3.416 -6.442 -1.441 1.00 0.00 S -HETATM 21 C CYM A 2 -2.765 -2.473 -0.078 1.00 0.00 C -HETATM 22 O CYM A 2 -1.832 -1.690 -0.066 1.00 0.00 O -HETATM 23 N CYM A 3 -3.983 -2.090 0.310 1.00 0.00 N -HETATM 24 H CYM A 3 -4.721 -2.733 0.106 1.00 0.00 H -HETATM 25 CA CYM A 3 -4.530 -0.990 1.001 1.00 0.00 C -HETATM 26 HA CYM A 3 -4.368 -0.108 0.320 1.00 0.00 H -HETATM 27 CB CYM A 3 -6.000 -1.438 1.103 1.00 0.00 C -HETATM 28 HB3 CYM A 3 -6.530 -1.296 0.166 1.00 0.00 H -HETATM 29 HB2 CYM A 3 -6.513 -0.692 1.780 1.00 0.00 H -HETATM 30 SG CYM A 3 -6.344 -3.208 1.504 1.00 0.00 S -HETATM 31 C CYM A 3 -3.831 -0.664 2.312 1.00 0.00 C -HETATM 32 O CYM A 3 -4.200 0.300 2.980 1.00 0.00 O -HETATM 33 N CYM A 4 -2.771 -1.320 2.672 1.00 0.00 N -HETATM 34 H CYM A 4 -2.336 -1.837 1.940 1.00 0.00 H -HETATM 35 CA CYM A 4 -2.167 -1.327 3.946 1.00 0.00 C -HETATM 36 HA CYM A 4 -3.025 -1.217 4.650 1.00 0.00 H -HETATM 37 CB CYM A 4 -1.483 -2.719 4.245 1.00 0.00 C -HETATM 38 HB3 CYM A 4 -0.671 -2.544 4.967 1.00 0.00 H -HETATM 39 HB2 CYM A 4 -1.123 -3.189 3.337 1.00 0.00 H -HETATM 40 SG CYM A 4 -2.708 -3.833 5.004 1.00 0.00 S -HETATM 41 C CYM A 4 -1.174 -0.166 4.049 1.00 0.00 C -HETATM 42 O CYM A 4 -0.611 0.197 3.040 1.00 0.00 O -ATOM 43 N ALA A 5 -1.081 0.482 5.215 1.00 0.00 N -ATOM 44 H ALA A 5 -1.531 0.077 5.938 1.00 0.00 H -ATOM 45 CA ALA A 5 -0.295 1.707 5.537 1.00 0.00 C -ATOM 46 HA ALA A 5 0.661 1.620 5.008 1.00 0.00 H -ATOM 47 CB ALA A 5 -1.069 2.971 5.046 1.00 0.00 C -ATOM 48 HB1 ALA A 5 -2.078 2.977 5.485 1.00 0.00 H -ATOM 49 HB2 ALA A 5 -0.512 3.778 5.418 1.00 0.00 H -ATOM 50 HB3 ALA A 5 -0.987 3.017 3.940 1.00 0.00 H -ATOM 51 C ALA A 5 0.041 1.744 7.061 1.00 0.00 C -ATOM 52 O ALA A 5 1.007 2.491 7.372 1.00 0.00 O -ATOM 53 OXT ALA A 5 -0.726 1.165 7.858 1.00 0.00 O +ATOM 1 N ALA A 1 -2.048 -2.213 1.745 1.00 0.00 N +ATOM 2 H ALA A 1 -2.906 -1.796 2.062 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.513 -1.488 1.248 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.520 -2.566 2.555 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.304 -3.471 0.896 1.00 0.00 C +ATOM 6 HA ALA A 1 -1.283 -3.867 0.687 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.181 -4.379 1.788 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -4.254 -4.159 1.841 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.107 -5.360 1.337 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.743 -4.480 2.792 1.00 0.00 H +ATOM 11 C ALA A 1 -2.953 -2.999 -0.367 1.00 0.00 C +ATOM 12 O ALA A 1 -2.364 -2.174 -1.049 1.00 0.00 O +HETATM 13 N CYM A 2 -4.145 -3.527 -0.710 1.00 0.00 N +HETATM 14 H CYM A 2 -4.594 -4.216 -0.200 1.00 0.00 H +HETATM 15 CA CYM A 2 -4.970 -3.004 -1.737 1.00 0.00 C +HETATM 16 HA CYM A 2 -4.254 -2.963 -2.533 1.00 0.00 H +HETATM 17 CB CYM A 2 -6.033 -4.062 -2.154 1.00 0.00 C +HETATM 18 HB3 CYM A 2 -5.580 -4.503 -3.058 1.00 0.00 H +HETATM 19 HB2 CYM A 2 -6.915 -3.424 -2.221 1.00 0.00 H +HETATM 20 SG CYM A 2 -6.275 -5.491 -0.994 1.00 0.00 S +HETATM 21 C CYM A 2 -5.491 -1.571 -1.421 1.00 0.00 C +HETATM 22 O CYM A 2 -5.954 -0.868 -2.333 1.00 0.00 O +HETATM 23 N CYM A 3 -5.460 -1.240 -0.164 1.00 0.00 N +HETATM 24 H CYM A 3 -4.937 -1.813 0.458 1.00 0.00 H +HETATM 25 CA CYM A 3 -5.731 0.067 0.339 1.00 0.00 C +HETATM 26 HA CYM A 3 -6.666 0.372 -0.056 1.00 0.00 H +HETATM 27 CB CYM A 3 -5.863 -0.061 1.886 1.00 0.00 C +HETATM 28 HB3 CYM A 3 -6.917 -0.411 1.988 1.00 0.00 H +HETATM 29 HB2 CYM A 3 -5.883 0.856 2.419 1.00 0.00 H +HETATM 30 SG CYM A 3 -4.698 -1.327 2.679 1.00 0.00 S +HETATM 31 C CYM A 3 -4.628 1.086 -0.230 1.00 0.00 C +HETATM 32 O CYM A 3 -3.433 0.774 -0.422 1.00 0.00 O +HETATM 33 N CYM A 4 -5.108 2.255 -0.640 1.00 0.00 N +HETATM 34 H CYM A 4 -6.111 2.394 -0.622 1.00 0.00 H +HETATM 35 CA CYM A 4 -4.370 3.398 -1.171 1.00 0.00 C +HETATM 36 HA CYM A 4 -3.393 3.294 -0.739 1.00 0.00 H +HETATM 37 CB CYM A 4 -4.185 3.136 -2.674 1.00 0.00 C +HETATM 38 HB3 CYM A 4 -5.105 3.453 -3.177 1.00 0.00 H +HETATM 39 HB2 CYM A 4 -4.239 2.029 -2.843 1.00 0.00 H +HETATM 40 SG CYM A 4 -2.710 3.783 -3.386 1.00 0.00 S +HETATM 41 C CYM A 4 -5.023 4.738 -0.759 1.00 0.00 C +HETATM 42 O CYM A 4 -6.103 4.786 -0.204 1.00 0.00 O +ATOM 43 N ALA A 5 -4.302 5.854 -0.751 1.00 0.00 N +ATOM 44 H ALA A 5 -3.465 5.734 -1.262 1.00 0.00 H +ATOM 45 CA ALA A 5 -4.304 6.964 0.206 1.00 0.00 C +ATOM 46 HA ALA A 5 -5.247 6.971 0.719 1.00 0.00 H +ATOM 47 CB ALA A 5 -3.272 6.581 1.251 1.00 0.00 C +ATOM 48 HB1 ALA A 5 -2.260 6.799 0.914 1.00 0.00 H +ATOM 49 HB2 ALA A 5 -3.320 7.197 2.190 1.00 0.00 H +ATOM 50 HB3 ALA A 5 -3.352 5.533 1.606 1.00 0.00 H +ATOM 51 C ALA A 5 -4.118 8.391 -0.417 1.00 0.00 C +ATOM 52 O ALA A 5 -2.952 8.850 -0.425 1.00 0.00 O +ATOM 53 OXT ALA A 5 -5.038 9.141 -0.741 1.00 0.00 O TER 54 ALA A 5 -ATOM 55 N ALA B 1 -1.168 0.977 0.346 1.00 0.00 N -ATOM 56 H ALA B 1 -1.827 1.496 0.922 1.00 0.00 H -ATOM 57 H2 ALA B 1 -1.259 -0.042 0.492 1.00 0.00 H -ATOM 58 H3 ALA B 1 -1.477 1.203 -0.592 1.00 0.00 H -ATOM 59 CA ALA B 1 0.189 1.414 0.553 1.00 0.00 C -ATOM 60 HA ALA B 1 0.347 1.422 1.597 1.00 0.00 H -ATOM 61 CB ALA B 1 1.151 0.396 -0.051 1.00 0.00 C -ATOM 62 HB1 ALA B 1 0.869 -0.594 0.073 1.00 0.00 H -ATOM 63 HB2 ALA B 1 1.352 0.705 -1.128 1.00 0.00 H -ATOM 64 HB3 ALA B 1 2.216 0.471 0.249 1.00 0.00 H -ATOM 65 C ALA B 1 0.388 2.782 -0.041 1.00 0.00 C -ATOM 66 O ALA B 1 0.948 3.647 0.615 1.00 0.00 O -HETATM 67 N CYM B 2 0.014 3.140 -1.294 1.00 0.00 N -HETATM 68 H CYM B 2 0.183 4.107 -1.477 1.00 0.00 H -HETATM 69 CA CYM B 2 -0.518 2.306 -2.354 1.00 0.00 C -HETATM 70 HA CYM B 2 -0.734 1.271 -2.030 1.00 0.00 H -HETATM 71 CB CYM B 2 -1.849 2.973 -2.763 1.00 0.00 C -HETATM 72 HB3 CYM B 2 -2.231 2.609 -3.728 1.00 0.00 H -HETATM 73 HB2 CYM B 2 -1.708 4.039 -2.929 1.00 0.00 H -HETATM 74 SG CYM B 2 -3.078 2.645 -1.410 1.00 0.00 S -HETATM 75 C CYM B 2 0.508 2.232 -3.515 1.00 0.00 C -HETATM 76 O CYM B 2 0.452 1.200 -4.206 1.00 0.00 O -HETATM 77 N CYM B 3 1.412 3.218 -3.608 1.00 0.00 N -HETATM 78 H CYM B 3 1.219 4.034 -3.046 1.00 0.00 H -HETATM 79 CA CYM B 3 2.607 3.133 -4.434 1.00 0.00 C -HETATM 80 HA CYM B 3 2.376 2.923 -5.439 1.00 0.00 H -HETATM 81 CB CYM B 3 3.196 4.507 -4.420 1.00 0.00 C -HETATM 82 HB3 CYM B 3 4.102 4.457 -4.981 1.00 0.00 H -HETATM 83 HB2 CYM B 3 3.520 4.766 -3.434 1.00 0.00 H -HETATM 84 SG CYM B 3 2.005 5.777 -4.995 1.00 0.00 S -HETATM 85 C CYM B 3 3.543 1.966 -3.952 1.00 0.00 C -HETATM 86 O CYM B 3 3.369 1.420 -2.896 1.00 0.00 O -HETATM 87 N CYM B 4 4.522 1.657 -4.881 1.00 0.00 N -HETATM 88 H CYM B 4 4.442 2.173 -5.778 1.00 0.00 H -HETATM 89 CA CYM B 4 5.608 0.667 -4.848 1.00 0.00 C -HETATM 90 HA CYM B 4 5.009 -0.292 -4.617 1.00 0.00 H -HETATM 91 CB CYM B 4 6.120 0.724 -6.309 1.00 0.00 C -HETATM 92 HB3 CYM B 4 6.779 1.576 -6.439 1.00 0.00 H -HETATM 93 HB2 CYM B 4 5.243 0.741 -6.911 1.00 0.00 H -HETATM 94 SG CYM B 4 7.075 -0.617 -6.947 1.00 0.00 S -HETATM 95 C CYM B 4 6.653 1.054 -3.692 1.00 0.00 C -HETATM 96 O CYM B 4 7.117 2.146 -3.661 1.00 0.00 O -ATOM 97 N ALA B 5 6.921 0.157 -2.775 1.00 0.00 N -ATOM 98 H ALA B 5 6.511 -0.740 -2.772 1.00 0.00 H -ATOM 99 CA ALA B 5 7.725 0.415 -1.616 1.00 0.00 C -ATOM 100 HA ALA B 5 8.456 1.143 -1.991 1.00 0.00 H -ATOM 101 CB ALA B 5 6.741 0.830 -0.458 1.00 0.00 C -ATOM 102 HB1 ALA B 5 6.343 -0.107 -0.112 1.00 0.00 H -ATOM 103 HB2 ALA B 5 7.290 1.312 0.437 1.00 0.00 H -ATOM 104 HB3 ALA B 5 5.906 1.422 -0.819 1.00 0.00 H -ATOM 105 C ALA B 5 8.620 -0.710 -1.293 1.00 0.00 C -ATOM 106 O ALA B 5 9.822 -0.541 -1.309 1.00 0.00 O -ATOM 107 OXT ALA B 5 8.152 -1.833 -1.034 1.00 0.00 O +ATOM 55 N ALA B 1 -1.288 1.316 -2.000 1.00 0.00 N +ATOM 56 H ALA B 1 -0.954 0.655 -2.685 1.00 0.00 H +ATOM 57 H2 ALA B 1 -1.499 2.175 -2.466 1.00 0.00 H +ATOM 58 H3 ALA B 1 -2.080 0.852 -1.653 1.00 0.00 H +ATOM 59 CA ALA B 1 -0.299 1.538 -0.922 1.00 0.00 C +ATOM 60 HA ALA B 1 0.685 1.656 -1.343 1.00 0.00 H +ATOM 61 CB ALA B 1 -0.520 2.849 -0.038 1.00 0.00 C +ATOM 62 HB1 ALA B 1 -1.293 2.663 0.700 1.00 0.00 H +ATOM 63 HB2 ALA B 1 0.293 2.996 0.705 1.00 0.00 H +ATOM 64 HB3 ALA B 1 -0.741 3.706 -0.721 1.00 0.00 H +ATOM 65 C ALA B 1 -0.124 0.221 -0.137 1.00 0.00 C +ATOM 66 O ALA B 1 -0.130 0.152 1.097 1.00 0.00 O +HETATM 67 N CYM B 2 0.174 -0.802 -0.928 1.00 0.00 N +HETATM 68 H CYM B 2 -0.160 -0.880 -1.878 1.00 0.00 H +HETATM 69 CA CYM B 2 1.571 -1.223 -0.989 1.00 0.00 C +HETATM 70 HA CYM B 2 1.514 -2.222 -1.310 1.00 0.00 H +HETATM 71 CB CYM B 2 2.183 -0.433 -2.243 1.00 0.00 C +HETATM 72 HB3 CYM B 2 3.033 -1.011 -2.554 1.00 0.00 H +HETATM 73 HB2 CYM B 2 2.484 0.523 -1.781 1.00 0.00 H +HETATM 74 SG CYM B 2 0.921 -0.084 -3.625 1.00 0.00 S +HETATM 75 C CYM B 2 2.354 -1.186 0.313 1.00 0.00 C +HETATM 76 O CYM B 2 3.027 -0.213 0.588 1.00 0.00 O +HETATM 77 N CYM B 3 2.215 -2.226 1.158 1.00 0.00 N +HETATM 78 H CYM B 3 1.359 -2.753 1.112 1.00 0.00 H +HETATM 79 CA CYM B 3 2.691 -2.241 2.588 1.00 0.00 C +HETATM 80 HA CYM B 3 2.350 -1.296 2.998 1.00 0.00 H +HETATM 81 CB CYM B 3 1.930 -3.435 3.339 1.00 0.00 C +HETATM 82 HB3 CYM B 3 1.971 -3.281 4.434 1.00 0.00 H +HETATM 83 HB2 CYM B 3 2.480 -4.272 3.073 1.00 0.00 H +HETATM 84 SG CYM B 3 0.240 -3.668 2.769 1.00 0.00 S +HETATM 85 C CYM B 3 4.238 -2.269 2.756 1.00 0.00 C +HETATM 86 O CYM B 3 4.706 -2.183 3.938 1.00 0.00 O +HETATM 87 N CYM B 4 5.079 -2.358 1.733 1.00 0.00 N +HETATM 88 H CYM B 4 4.695 -2.684 0.866 1.00 0.00 H +HETATM 89 CA CYM B 4 6.538 -2.187 1.741 1.00 0.00 C +HETATM 90 HA CYM B 4 6.850 -1.388 2.425 1.00 0.00 H +HETATM 91 CB CYM B 4 7.283 -3.460 2.339 1.00 0.00 C +HETATM 92 HB3 CYM B 4 7.310 -4.291 1.683 1.00 0.00 H +HETATM 93 HB2 CYM B 4 6.775 -3.776 3.245 1.00 0.00 H +HETATM 94 SG CYM B 4 9.026 -3.217 2.899 1.00 0.00 S +HETATM 95 C CYM B 4 7.066 -1.768 0.313 1.00 0.00 C +HETATM 96 O CYM B 4 6.931 -2.466 -0.682 1.00 0.00 O +ATOM 97 N ALA B 5 7.673 -0.628 0.194 1.00 0.00 N +ATOM 98 H ALA B 5 7.792 -0.027 1.004 1.00 0.00 H +ATOM 99 CA ALA B 5 7.745 0.088 -1.057 1.00 0.00 C +ATOM 100 HA ALA B 5 8.263 -0.535 -1.794 1.00 0.00 H +ATOM 101 CB ALA B 5 6.340 0.545 -1.543 1.00 0.00 C +ATOM 102 HB1 ALA B 5 5.913 1.413 -0.960 1.00 0.00 H +ATOM 103 HB2 ALA B 5 6.492 0.840 -2.601 1.00 0.00 H +ATOM 104 HB3 ALA B 5 5.843 -0.367 -1.566 1.00 0.00 H +ATOM 105 C ALA B 5 8.686 1.264 -0.948 1.00 0.00 C +ATOM 106 O ALA B 5 8.577 2.091 -0.027 1.00 0.00 O +ATOM 107 OXT ALA B 5 9.567 1.386 -1.836 1.00 0.00 O TER 108 ALA B 5 ENDMDL CONECT 11 13 diff --git a/amber/test/cases/protein.12/test.3.leap b/amber/test/cases/protein.12/test.3.leap deleted file mode 100644 index 04bf58f0..00000000 --- a/amber/test/cases/protein.12/test.3.leap +++ /dev/null @@ -1,9 +0,0 @@ -source oldff/leaprc.ff14SB.redq -chain_1 = sequence { NALA HYP HYP HYP CALA } -chain_2 = sequence { NALA HYP HYP HYP CALA } -test_case = sequence { chain_1 chain_2 } -saveOff test_case test.off -loadOff test.off -saveAmberParm test_case test.top test.crd -savePdb test_case test.pdb -quit diff --git a/amber/test/cases/protein.12/test.4.leap b/amber/test/cases/protein.12/test.4.leap deleted file mode 100644 index 432d76c1..00000000 --- a/amber/test/cases/protein.12/test.4.leap +++ /dev/null @@ -1,9 +0,0 @@ -source leaprc.protein.ff14SBonlysc -chain_1 = sequence { NALA HYP HYP HYP CALA } -chain_2 = sequence { NALA HYP HYP HYP CALA } -test_case = sequence { chain_1 chain_2 } -saveOff test_case test.off -loadOff test.off -saveAmberParm test_case test.top test.crd -savePdb test_case test.pdb -quit diff --git a/amber/test/cases/protein.12/test.5.leap b/amber/test/cases/protein.12/test.5.leap deleted file mode 100644 index d143d01c..00000000 --- a/amber/test/cases/protein.12/test.5.leap +++ /dev/null @@ -1,9 +0,0 @@ -source leaprc.protein.ff19SB -chain_1 = sequence { NALA HYP HYP HYP CALA } -chain_2 = sequence { NALA HYP HYP HYP CALA } -test_case = sequence { chain_1 chain_2 } -saveOff test_case test.off -loadOff test.off -saveAmberParm test_case test.top test.crd -savePdb test_case test.pdb -quit diff --git a/amber/test/cases/protein.12/test.json b/amber/test/cases/protein.12/test.json index 80f100fa..4098917d 100644 --- a/amber/test/cases/protein.12/test.json +++ b/amber/test/cases/protein.12/test.json @@ -1,26 +1,30 @@ -[ - [ +{ + "force_field_list": [ [ - "leaprc.protein.ff15ipq" + [ + "leaprc.protein.ff15ipq" + ], + [ + "protein.ff15ipq.xml" + ] ], [ - "protein.ff15ipq.xml" - ] - ], - [ - [ - "leaprc.protein.ff15ipq-vac" + [ + "leaprc.protein.ff15ipq-vac" + ], + [ + "protein.ff15ipq-vac.xml" + ] ], [ - "protein.ff15ipq-vac.xml" + [ + "leaprc.protein.ff19ipq" + ], + [ + "protein.ff19ipq.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19ipq" - ], - [ - "protein.ff19ipq.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.12/test.pdb b/amber/test/cases/protein.12/test.pdb index ff798ea9..a5913171 100644 --- a/amber/test/cases/protein.12/test.pdb +++ b/amber/test/cases/protein.12/test.pdb @@ -1,1477 +1,1477 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H1 ACE A 1 -5.360 -2.700 -3.520 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -5.558 -1.977 -4.337 1.00 0.00 C -HETATM 3 H2 ACE A 1 -6.507 -1.632 -4.676 1.00 0.00 H -HETATM 4 H3 ACE A 1 -4.907 -1.845 -5.150 1.00 0.00 H -HETATM 5 C ACE A 1 -5.298 -0.667 -3.578 1.00 0.00 C -HETATM 6 O ACE A 1 -5.841 -0.516 -2.434 1.00 0.00 O -ATOM 7 N CYS A 2 -4.420 0.061 -4.068 1.00 0.00 N -ATOM 8 H CYS A 2 -3.971 -0.183 -4.804 1.00 0.00 H -ATOM 9 CA CYS A 2 -4.195 1.442 -3.707 1.00 0.00 C -ATOM 10 HA CYS A 2 -4.198 1.421 -2.435 1.00 0.00 H -ATOM 11 CB CYS A 2 -3.065 2.109 -4.402 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -2.486 1.330 -4.404 1.00 0.00 H -ATOM 13 HB3 CYS A 2 -2.633 2.884 -3.901 1.00 0.00 H -ATOM 14 SG CYS A 2 -3.226 2.763 -6.040 1.00 0.00 S -ATOM 15 C CYS A 2 -5.555 2.316 -3.837 1.00 0.00 C -ATOM 16 O CYS A 2 -6.574 2.182 -4.623 1.00 0.00 O -HETATM 17 N NME A 3 -5.607 3.359 -2.904 1.00 0.00 N -HETATM 18 H NME A 3 -6.619 3.502 -3.319 1.00 0.00 H -HETATM 19 C NME A 3 -4.808 3.936 -1.970 1.00 0.00 C -HETATM 20 H1 NME A 3 -5.538 4.561 -1.442 1.00 0.00 H -HETATM 21 H2 NME A 3 -4.533 3.148 -1.348 1.00 0.00 H -HETATM 22 H3 NME A 3 -3.810 4.471 -2.266 1.00 0.00 H +HETATM 1 H1 ACE A 1 -9.710 0.580 2.444 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -8.780 0.108 2.711 1.00 0.00 C +HETATM 3 H2 ACE A 1 -8.774 -0.912 2.314 1.00 0.00 H +HETATM 4 H3 ACE A 1 -8.663 0.119 3.772 1.00 0.00 H +HETATM 5 C ACE A 1 -7.719 0.982 2.013 1.00 0.00 C +HETATM 6 O ACE A 1 -7.731 1.045 0.804 1.00 0.00 O +ATOM 7 N CYS A 2 -6.799 1.543 2.760 1.00 0.00 N +ATOM 8 H CYS A 2 -6.811 1.344 3.763 1.00 0.00 H +ATOM 9 CA CYS A 2 -5.698 2.416 2.285 1.00 0.00 C +ATOM 10 HA CYS A 2 -5.096 1.821 1.611 1.00 0.00 H +ATOM 11 CB CYS A 2 -6.294 3.687 1.664 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -7.119 3.490 0.954 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -6.713 4.371 2.448 1.00 0.00 H +ATOM 14 SG CYS A 2 -5.087 4.669 0.731 1.00 0.00 S +ATOM 15 C CYS A 2 -4.811 2.679 3.541 1.00 0.00 C +ATOM 16 O CYS A 2 -5.276 2.522 4.665 1.00 0.00 O +HETATM 17 N NME A 3 -3.498 2.810 3.336 1.00 0.00 N +HETATM 18 H NME A 3 -3.134 2.991 2.401 1.00 0.00 H +HETATM 19 C NME A 3 -2.530 2.810 4.420 1.00 0.00 C +HETATM 20 H1 NME A 3 -2.362 3.773 4.854 1.00 0.00 H +HETATM 21 H2 NME A 3 -2.885 2.144 5.179 1.00 0.00 H +HETATM 22 H3 NME A 3 -1.634 2.410 3.972 1.00 0.00 H TER 23 NME A 3 -HETATM 24 SG MTB B 1 -3.588 1.041 -7.070 1.00 0.00 S -HETATM 25 CB MTB B 1 -5.420 0.784 -7.129 1.00 0.00 C -HETATM 26 HB1 MTB B 1 -5.981 1.703 -7.080 1.00 0.00 H -HETATM 27 HB2 MTB B 1 -5.841 0.215 -6.159 1.00 0.00 H -HETATM 28 HB3 MTB B 1 -5.598 0.079 -7.940 1.00 0.00 H +HETATM 24 SG MTB B 1 -4.838 3.560 -0.951 1.00 0.00 S +HETATM 25 CB MTB B 1 -6.307 3.694 -1.915 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -6.091 3.512 -2.968 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -6.703 4.656 -1.780 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -7.028 2.980 -1.639 1.00 0.00 H TER 29 MTB B 1 -HETATM 30 N NLE C 1 -6.090 -2.613 -0.393 1.00 0.00 N -HETATM 31 H1 NLE C 1 -5.663 -3.477 -0.725 1.00 0.00 H -HETATM 32 H2 NLE C 1 -7.077 -2.725 -0.425 1.00 0.00 H -HETATM 33 H3 NLE C 1 -5.701 -2.165 -1.153 1.00 0.00 H -HETATM 34 CA NLE C 1 -5.514 -1.914 0.773 1.00 0.00 C -HETATM 35 HA NLE C 1 -4.447 -2.027 0.498 1.00 0.00 H -HETATM 36 CB NLE C 1 -5.932 -0.503 0.827 1.00 0.00 C -HETATM 37 HB2 NLE C 1 -5.375 -0.005 1.748 1.00 0.00 H -HETATM 38 HB3 NLE C 1 -5.346 -0.338 -0.053 1.00 0.00 H -HETATM 39 CG NLE C 1 -7.408 -0.321 0.353 1.00 0.00 C -HETATM 40 HG2 NLE C 1 -7.924 -1.011 0.970 1.00 0.00 H -HETATM 41 HG3 NLE C 1 -7.815 -0.540 -0.602 1.00 0.00 H -HETATM 42 CD NLE C 1 -7.850 1.215 0.598 1.00 0.00 C -HETATM 43 HD2 NLE C 1 -8.976 1.246 0.615 1.00 0.00 H -HETATM 44 HD3 NLE C 1 -7.501 1.685 1.361 1.00 0.00 H -HETATM 45 CE NLE C 1 -7.309 2.155 -0.292 1.00 0.00 C -HETATM 46 HE1 NLE C 1 -7.625 3.135 -0.147 1.00 0.00 H -HETATM 47 HE2 NLE C 1 -6.181 2.376 -0.246 1.00 0.00 H -HETATM 48 HE3 NLE C 1 -7.865 1.747 -1.129 1.00 0.00 H -HETATM 49 C NLE C 1 -5.548 -2.735 1.990 1.00 0.00 C -HETATM 50 O NLE C 1 -6.722 -3.021 2.589 1.00 0.00 O -HETATM 51 N NLE C 2 -4.349 -2.978 2.526 1.00 0.00 N -HETATM 52 H NLE C 2 -3.500 -3.285 1.953 1.00 0.00 H -HETATM 53 CA NLE C 2 -4.160 -3.472 3.871 1.00 0.00 C -HETATM 54 HA NLE C 2 -4.648 -4.394 4.202 1.00 0.00 H -HETATM 55 CB NLE C 2 -2.682 -3.941 3.958 1.00 0.00 C -HETATM 56 HB2 NLE C 2 -2.271 -3.644 4.762 1.00 0.00 H -HETATM 57 HB3 NLE C 2 -2.352 -5.009 4.075 1.00 0.00 H -HETATM 58 CG NLE C 2 -1.532 -3.403 3.164 1.00 0.00 C -HETATM 59 HG2 NLE C 2 -0.726 -3.063 3.806 1.00 0.00 H -HETATM 60 HG3 NLE C 2 -1.700 -2.526 2.668 1.00 0.00 H -HETATM 61 CD NLE C 2 -0.931 -4.326 2.123 1.00 0.00 C -HETATM 62 HD2 NLE C 2 -0.058 -4.820 2.319 1.00 0.00 H -HETATM 63 HD3 NLE C 2 -1.713 -4.901 1.516 1.00 0.00 H -HETATM 64 CE NLE C 2 -0.263 -3.140 1.132 1.00 0.00 C -HETATM 65 HE1 NLE C 2 0.513 -3.504 0.378 1.00 0.00 H -HETATM 66 HE2 NLE C 2 -1.122 -2.519 0.822 1.00 0.00 H -HETATM 67 HE3 NLE C 2 0.370 -2.791 1.907 1.00 0.00 H -HETATM 68 C NLE C 2 -4.644 -2.475 5.068 1.00 0.00 C -HETATM 69 O NLE C 2 -5.447 -2.998 5.827 1.00 0.00 O -HETATM 70 N NLE C 3 -4.319 -1.116 5.093 1.00 0.00 N -HETATM 71 H NLE C 3 -4.786 -0.721 5.816 1.00 0.00 H -HETATM 72 CA NLE C 3 -2.984 -0.631 4.786 1.00 0.00 C -HETATM 73 HA NLE C 3 -2.167 -1.529 5.032 1.00 0.00 H -HETATM 74 CB NLE C 3 -2.920 -0.015 3.312 1.00 0.00 C -HETATM 75 HB2 NLE C 3 -1.958 0.190 3.229 1.00 0.00 H -HETATM 76 HB3 NLE C 3 -3.181 -0.811 2.535 1.00 0.00 H -HETATM 77 CG NLE C 3 -3.762 1.261 3.179 1.00 0.00 C -HETATM 78 HG2 NLE C 3 -3.539 1.908 4.064 1.00 0.00 H -HETATM 79 HG3 NLE C 3 -4.652 0.843 3.314 1.00 0.00 H -HETATM 80 CD NLE C 3 -3.449 2.113 1.916 1.00 0.00 C -HETATM 81 HD2 NLE C 3 -2.398 2.437 1.928 1.00 0.00 H -HETATM 82 HD3 NLE C 3 -3.759 1.474 1.016 1.00 0.00 H -HETATM 83 CE NLE C 3 -4.142 3.376 1.759 1.00 0.00 C -HETATM 84 HE1 NLE C 3 -5.135 3.330 1.604 1.00 0.00 H -HETATM 85 HE2 NLE C 3 -4.028 4.118 2.450 1.00 0.00 H -HETATM 86 HE3 NLE C 3 -3.708 3.669 0.844 1.00 0.00 H -HETATM 87 C NLE C 3 -2.829 0.414 5.854 1.00 0.00 C -HETATM 88 O NLE C 3 -3.578 0.701 6.789 1.00 0.00 O -HETATM 89 N NLE C 4 -1.618 0.958 5.700 1.00 0.00 N -HETATM 90 H NLE C 4 -0.895 0.591 5.220 1.00 0.00 H -HETATM 91 CA NLE C 4 -1.262 2.314 6.102 1.00 0.00 C -HETATM 92 HA NLE C 4 -2.064 3.076 6.581 1.00 0.00 H -HETATM 93 CB NLE C 4 -0.311 2.354 7.270 1.00 0.00 C -HETATM 94 HB2 NLE C 4 0.042 3.337 7.547 1.00 0.00 H -HETATM 95 HB3 NLE C 4 -0.976 2.012 8.090 1.00 0.00 H -HETATM 96 CG NLE C 4 1.076 1.569 7.078 1.00 0.00 C -HETATM 97 HG2 NLE C 4 2.020 2.325 7.302 1.00 0.00 H -HETATM 98 HG3 NLE C 4 1.198 1.121 6.083 1.00 0.00 H -HETATM 99 CD NLE C 4 1.360 0.529 8.108 1.00 0.00 C -HETATM 100 HD2 NLE C 4 2.291 -0.027 8.164 1.00 0.00 H -HETATM 101 HD3 NLE C 4 1.450 1.050 9.053 1.00 0.00 H -HETATM 102 CE NLE C 4 0.364 -0.656 8.226 1.00 0.00 C -HETATM 103 HE1 NLE C 4 0.812 -1.371 9.148 1.00 0.00 H -HETATM 104 HE2 NLE C 4 -0.717 -0.296 8.279 1.00 0.00 H -HETATM 105 HE3 NLE C 4 0.697 -1.244 7.367 1.00 0.00 H -HETATM 106 C NLE C 4 -0.735 3.166 4.899 1.00 0.00 C -HETATM 107 O NLE C 4 -0.506 2.507 3.892 1.00 0.00 O -HETATM 108 N NLE C 5 -0.513 4.484 5.077 1.00 0.00 N -HETATM 109 H NLE C 5 -0.294 4.959 5.872 1.00 0.00 H -HETATM 110 CA NLE C 5 -0.022 5.222 3.803 1.00 0.00 C -HETATM 111 HA NLE C 5 0.106 4.344 2.985 1.00 0.00 H -HETATM 112 CB NLE C 5 -1.185 6.147 3.461 1.00 0.00 C -HETATM 113 HB2 NLE C 5 -2.070 5.794 3.912 1.00 0.00 H -HETATM 114 HB3 NLE C 5 -1.223 7.138 3.557 1.00 0.00 H -HETATM 115 CG NLE C 5 -1.521 6.005 1.964 1.00 0.00 C -HETATM 116 HG2 NLE C 5 -1.479 4.968 1.495 1.00 0.00 H -HETATM 117 HG3 NLE C 5 -0.662 6.281 1.730 1.00 0.00 H -HETATM 118 CD NLE C 5 -2.560 6.975 1.365 1.00 0.00 C -HETATM 119 HD2 NLE C 5 -3.636 6.707 1.586 1.00 0.00 H -HETATM 120 HD3 NLE C 5 -2.313 7.911 1.669 1.00 0.00 H -HETATM 121 CE NLE C 5 -2.552 7.035 -0.030 1.00 0.00 C -HETATM 122 HE1 NLE C 5 -2.981 8.209 -0.142 1.00 0.00 H -HETATM 123 HE2 NLE C 5 -1.603 7.075 -0.447 1.00 0.00 H -HETATM 124 HE3 NLE C 5 -3.117 6.210 -0.583 1.00 0.00 H -HETATM 125 C NLE C 5 1.381 5.670 3.960 1.00 0.00 C -HETATM 126 O NLE C 5 1.748 6.898 3.912 1.00 0.00 O -HETATM 127 OXT NLE C 5 2.321 4.784 4.110 1.00 0.00 O +HETATM 30 N NLE C 1 -6.430 -1.072 -0.848 1.00 0.00 N +HETATM 31 H1 NLE C 1 -7.284 -0.673 -0.562 1.00 0.00 H +HETATM 32 H2 NLE C 1 -6.516 -1.339 -1.826 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.264 -2.023 -0.558 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.216 -0.237 -0.655 1.00 0.00 C +HETATM 35 HA NLE C 1 -5.627 0.694 -0.257 1.00 0.00 H +HETATM 36 CB NLE C 1 -4.181 -0.805 0.344 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -3.617 -1.600 -0.169 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -3.618 -0.010 0.770 1.00 0.00 H +HETATM 39 CG NLE C 1 -4.810 -1.495 1.547 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -5.249 -2.427 1.276 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -5.619 -0.855 1.763 1.00 0.00 H +HETATM 42 CD NLE C 1 -4.079 -1.799 2.812 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -4.745 -2.362 3.451 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -3.379 -2.563 2.520 1.00 0.00 H +HETATM 45 CE NLE C 1 -3.333 -0.703 3.558 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -3.994 0.120 3.733 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -2.965 -1.084 4.480 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -2.578 -0.192 2.958 1.00 0.00 H +HETATM 49 C NLE C 1 -4.667 0.298 -2.016 1.00 0.00 C +HETATM 50 O NLE C 1 -5.516 0.500 -2.908 1.00 0.00 O +HETATM 51 N NLE C 2 -3.362 0.602 -2.195 1.00 0.00 N +HETATM 52 H NLE C 2 -3.260 1.099 -3.039 1.00 0.00 H +HETATM 53 CA NLE C 2 -2.086 -0.045 -1.792 1.00 0.00 C +HETATM 54 HA NLE C 2 -2.131 -1.077 -1.576 1.00 0.00 H +HETATM 55 CB NLE C 2 -1.041 0.027 -2.895 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -0.766 1.078 -3.003 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -0.175 -0.510 -2.588 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.578 -0.422 -4.247 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.718 -0.481 -4.931 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.188 0.387 -4.709 1.00 0.00 H +HETATM 61 CD NLE C 2 -2.379 -1.707 -4.287 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -1.889 -2.435 -3.619 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -3.343 -1.551 -3.762 1.00 0.00 H +HETATM 64 CE NLE C 2 -2.702 -2.200 -5.689 1.00 0.00 C +HETATM 65 HE1 NLE C 2 -3.263 -3.124 -5.576 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -3.339 -1.387 -6.076 1.00 0.00 H +HETATM 67 HE3 NLE C 2 -1.840 -2.298 -6.302 1.00 0.00 H +HETATM 68 C NLE C 2 -1.576 0.672 -0.582 1.00 0.00 C +HETATM 69 O NLE C 2 -1.270 0.074 0.432 1.00 0.00 O +HETATM 70 N NLE C 3 -1.682 1.992 -0.733 1.00 0.00 N +HETATM 71 H NLE C 3 -2.139 2.273 -1.594 1.00 0.00 H +HETATM 72 CA NLE C 3 -1.404 3.150 0.142 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.343 3.475 0.596 1.00 0.00 H +HETATM 74 CB NLE C 3 -0.373 2.870 1.331 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -0.783 2.090 1.995 1.00 0.00 H +HETATM 76 HB3 NLE C 3 0.481 2.453 0.885 1.00 0.00 H +HETATM 77 CG NLE C 3 -0.008 4.119 2.150 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -0.975 4.620 2.365 1.00 0.00 H +HETATM 79 HG3 NLE C 3 0.484 4.811 1.475 1.00 0.00 H +HETATM 80 CD NLE C 3 0.850 3.879 3.395 1.00 0.00 C +HETATM 81 HD2 NLE C 3 0.370 3.066 3.906 1.00 0.00 H +HETATM 82 HD3 NLE C 3 1.812 3.595 2.965 1.00 0.00 H +HETATM 83 CE NLE C 3 1.012 5.031 4.346 1.00 0.00 C +HETATM 84 HE1 NLE C 3 1.556 4.720 5.236 1.00 0.00 H +HETATM 85 HE2 NLE C 3 1.712 5.731 3.872 1.00 0.00 H +HETATM 86 HE3 NLE C 3 0.001 5.455 4.573 1.00 0.00 H +HETATM 87 C NLE C 3 -0.995 4.293 -0.810 1.00 0.00 C +HETATM 88 O NLE C 3 -1.266 5.466 -0.500 1.00 0.00 O +HETATM 89 N NLE C 4 -0.385 3.941 -1.996 1.00 0.00 N +HETATM 90 H NLE C 4 -0.050 2.977 -2.130 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.617 4.668 -3.202 1.00 0.00 C +HETATM 92 HA NLE C 4 -0.522 5.743 -3.035 1.00 0.00 H +HETATM 93 CB NLE C 4 0.470 4.501 -4.222 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.208 5.153 -5.046 1.00 0.00 H +HETATM 95 HB3 NLE C 4 1.409 4.947 -3.769 1.00 0.00 H +HETATM 96 CG NLE C 4 0.762 3.152 -4.774 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.126 3.323 -5.805 1.00 0.00 H +HETATM 98 HG3 NLE C 4 -0.140 2.522 -4.842 1.00 0.00 H +HETATM 99 CD NLE C 4 1.886 2.469 -3.964 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.764 3.146 -3.906 1.00 0.00 H +HETATM 101 HD3 NLE C 4 1.558 2.240 -2.969 1.00 0.00 H +HETATM 102 CE NLE C 4 2.327 1.182 -4.642 1.00 0.00 C +HETATM 103 HE1 NLE C 4 2.697 1.342 -5.668 1.00 0.00 H +HETATM 104 HE2 NLE C 4 3.217 0.785 -4.115 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.447 0.554 -4.580 1.00 0.00 H +HETATM 106 C NLE C 4 -2.000 4.272 -3.805 1.00 0.00 C +HETATM 107 O NLE C 4 -2.401 3.111 -3.777 1.00 0.00 O +HETATM 108 N NLE C 5 -2.737 5.265 -4.312 1.00 0.00 N +HETATM 109 H NLE C 5 -3.454 5.054 -4.963 1.00 0.00 H +HETATM 110 CA NLE C 5 -3.270 6.325 -3.403 1.00 0.00 C +HETATM 111 HA NLE C 5 -3.164 6.068 -2.354 1.00 0.00 H +HETATM 112 CB NLE C 5 -2.535 7.697 -3.574 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.641 7.662 -4.227 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -3.129 8.384 -4.116 1.00 0.00 H +HETATM 115 CG NLE C 5 -2.155 8.344 -2.276 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -1.645 9.307 -2.359 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -1.560 7.682 -1.750 1.00 0.00 H +HETATM 118 CD NLE C 5 -3.263 8.674 -1.277 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -3.882 9.484 -1.637 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -3.869 7.822 -1.080 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.627 9.113 0.060 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -1.825 9.848 -0.115 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -3.450 9.467 0.673 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -2.194 8.232 0.555 1.00 0.00 H +HETATM 125 C NLE C 5 -4.849 6.481 -3.622 1.00 0.00 C +HETATM 126 O NLE C 5 -5.508 7.346 -2.995 1.00 0.00 O +HETATM 127 OXT NLE C 5 -5.401 5.734 -4.517 1.00 0.00 O TER 128 NLE C 5 -HETATM 129 N XXX D 1 0.315 -3.398 -5.506 1.00 0.00 N -HETATM 130 H XXX D 1 0.937 -3.614 -6.111 1.00 0.00 H -HETATM 131 H2 XXX D 1 0.965 -3.678 -4.720 1.00 0.00 H -HETATM 132 H3 XXX D 1 -0.370 -4.149 -5.514 1.00 0.00 H -HETATM 133 CA XXX D 1 -0.167 -1.942 -5.540 1.00 0.00 C -HETATM 134 HA XXX D 1 0.662 -1.247 -5.386 1.00 0.00 H -HETATM 135 CB XXX D 1 -0.605 -1.563 -7.124 1.00 0.00 C -HETATM 136 HB2 XXX D 1 0.177 -0.838 -7.453 1.00 0.00 H -HETATM 137 HB3 XXX D 1 -1.618 -0.990 -7.084 1.00 0.00 H -HETATM 138 CG XXX D 1 -0.251 -2.521 -8.164 1.00 0.00 C -HETATM 139 OD1 XXX D 1 0.715 -3.202 -8.190 1.00 0.00 O -HETATM 140 OD2 XXX D 1 -1.118 -2.527 -9.106 1.00 0.00 O -HETATM 141 HD2 XXX D 1 -0.910 -3.068 -9.846 1.00 0.00 H -HETATM 142 C XXX D 1 -1.376 -1.725 -4.653 1.00 0.00 C -HETATM 143 O XXX D 1 -2.470 -2.256 -4.835 1.00 0.00 O -ATOM 144 N ALA D 2 -0.916 -1.197 -3.552 1.00 0.00 N -ATOM 145 H ALA D 2 -0.608 -0.138 -3.679 1.00 0.00 H -ATOM 146 CA ALA D 2 -1.109 -1.778 -2.258 1.00 0.00 C -ATOM 147 HA ALA D 2 -0.397 -1.358 -1.533 1.00 0.00 H -ATOM 148 CB ALA D 2 -2.571 -1.590 -1.761 1.00 0.00 C -ATOM 149 HB1 ALA D 2 -2.959 -0.799 -1.822 1.00 0.00 H -ATOM 150 HB2 ALA D 2 -3.378 -1.929 -2.446 1.00 0.00 H -ATOM 151 HB3 ALA D 2 -2.719 -1.987 -0.829 1.00 0.00 H -ATOM 152 C ALA D 2 -0.582 -3.169 -2.193 1.00 0.00 C -ATOM 153 O ALA D 2 0.489 -3.522 -2.587 1.00 0.00 O -HETATM 154 N XXX D 3 -1.236 -4.258 -1.805 1.00 0.00 N -HETATM 155 H XXX D 3 -0.679 -5.216 -1.897 1.00 0.00 H -HETATM 156 CA XXX D 3 -2.689 -4.568 -2.438 1.00 0.00 C -HETATM 157 HA XXX D 3 -2.902 -3.902 -3.211 1.00 0.00 H -HETATM 158 CB XXX D 3 -2.540 -5.874 -3.058 1.00 0.00 C -HETATM 159 HB2 XXX D 3 -3.594 -6.171 -3.166 1.00 0.00 H -HETATM 160 HB3 XXX D 3 -2.078 -6.522 -2.433 1.00 0.00 H -HETATM 161 CG XXX D 3 -1.860 -5.998 -4.390 1.00 0.00 C -HETATM 162 OD1 XXX D 3 -2.411 -5.913 -5.483 1.00 0.00 O -HETATM 163 OD2 XXX D 3 -0.441 -5.996 -4.345 1.00 0.00 O -HETATM 164 HD1 XXX D 3 -0.096 -6.013 -5.059 1.00 0.00 H -HETATM 165 C XXX D 3 -3.912 -4.545 -1.344 1.00 0.00 C -HETATM 166 O XXX D 3 -5.023 -4.577 -1.910 1.00 0.00 O -HETATM 167 OXT XXX D 3 -3.789 -4.270 -0.168 1.00 0.00 O +HETATM 129 N XXX D 1 -0.553 -5.122 -4.014 1.00 0.00 N +HETATM 130 H XXX D 1 -1.458 -5.485 -3.736 1.00 0.00 H +HETATM 131 H2 XXX D 1 -0.722 -4.347 -4.629 1.00 0.00 H +HETATM 132 H3 XXX D 1 -0.228 -5.843 -4.581 1.00 0.00 H +HETATM 133 CA XXX D 1 0.414 -4.776 -2.875 1.00 0.00 C +HETATM 134 HA XXX D 1 0.732 -5.700 -2.385 1.00 0.00 H +HETATM 135 CB XXX D 1 1.692 -4.097 -3.496 1.00 0.00 C +HETATM 136 HB2 XXX D 1 2.470 -4.875 -3.502 1.00 0.00 H +HETATM 137 HB3 XXX D 1 2.010 -3.222 -2.927 1.00 0.00 H +HETATM 138 CG XXX D 1 1.547 -3.799 -4.976 1.00 0.00 C +HETATM 139 OD1 XXX D 1 2.100 -4.437 -5.882 1.00 0.00 O +HETATM 140 OD2 XXX D 1 0.642 -2.827 -5.234 1.00 0.00 O +HETATM 141 HD2 XXX D 1 0.471 -2.829 -6.143 1.00 0.00 H +HETATM 142 C XXX D 1 -0.190 -3.954 -1.669 1.00 0.00 C +HETATM 143 O XXX D 1 -0.173 -2.745 -1.745 1.00 0.00 O +ATOM 144 N ALA D 2 -0.675 -4.610 -0.637 1.00 0.00 N +ATOM 145 H ALA D 2 -0.814 -4.108 0.189 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.187 -6.012 -0.622 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.388 -6.728 -0.874 1.00 0.00 H +ATOM 148 CB ALA D 2 -1.677 -6.265 0.827 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.162 -5.366 1.186 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -2.383 -7.124 0.836 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -0.811 -6.601 1.442 1.00 0.00 H +ATOM 152 C ALA D 2 -2.287 -6.115 -1.683 1.00 0.00 C +ATOM 153 O ALA D 2 -2.285 -7.004 -2.528 1.00 0.00 O +HETATM 154 N XXX D 3 -3.161 -5.111 -1.701 1.00 0.00 N +HETATM 155 H XXX D 3 -3.066 -4.518 -0.890 1.00 0.00 H +HETATM 156 CA XXX D 3 -4.160 -4.649 -2.692 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.662 -3.964 -3.321 1.00 0.00 H +HETATM 158 CB XXX D 3 -4.840 -5.707 -3.618 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -5.771 -5.286 -3.964 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -5.072 -6.583 -3.043 1.00 0.00 H +HETATM 161 CG XXX D 3 -4.102 -6.129 -4.847 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -2.952 -5.845 -5.148 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -4.861 -6.907 -5.711 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -4.522 -7.094 -6.610 1.00 0.00 H +HETATM 165 C XXX D 3 -5.318 -3.820 -1.954 1.00 0.00 C +HETATM 166 O XXX D 3 -5.963 -3.051 -2.701 1.00 0.00 O +HETATM 167 OXT XXX D 3 -5.406 -3.763 -0.708 1.00 0.00 O TER 168 XXX D 3 -HETATM 169 N CYM E 1 2.563 2.778 -5.024 1.00 0.00 N -HETATM 170 H1 CYM E 1 2.647 2.392 -5.841 1.00 0.00 H -HETATM 171 H2 CYM E 1 3.334 3.249 -4.715 1.00 0.00 H -HETATM 172 H3 CYM E 1 2.356 1.905 -4.285 1.00 0.00 H -HETATM 173 CA CYM E 1 1.235 3.495 -5.157 1.00 0.00 C -HETATM 174 HA CYM E 1 1.230 4.471 -5.847 1.00 0.00 H -HETATM 175 CB CYM E 1 0.465 2.603 -6.018 1.00 0.00 C -HETATM 176 HB2 CYM E 1 0.262 1.873 -5.276 1.00 0.00 H -HETATM 177 HB3 CYM E 1 -0.542 3.114 -6.233 1.00 0.00 H -HETATM 178 SG CYM E 1 1.459 2.193 -7.552 1.00 0.00 S -HETATM 179 C CYM E 1 0.523 3.865 -3.806 1.00 0.00 C -HETATM 180 O CYM E 1 -0.487 4.543 -3.892 1.00 0.00 O -ATOM 181 N ALA E 2 1.014 3.388 -2.667 1.00 0.00 N -ATOM 182 H ALA E 2 1.523 2.588 -2.822 1.00 0.00 H -ATOM 183 CA ALA E 2 0.454 3.737 -1.318 1.00 0.00 C -ATOM 184 HA ALA E 2 0.559 4.857 -1.034 1.00 0.00 H -ATOM 185 CB ALA E 2 -0.935 3.148 -1.104 1.00 0.00 C -ATOM 186 HB1 ALA E 2 -0.828 2.324 -1.884 1.00 0.00 H -ATOM 187 HB2 ALA E 2 -0.811 2.864 -0.279 1.00 0.00 H -ATOM 188 HB3 ALA E 2 -1.520 3.894 -1.017 1.00 0.00 H -ATOM 189 C ALA E 2 1.379 3.134 -0.283 1.00 0.00 C -ATOM 190 O ALA E 2 1.720 3.833 0.687 1.00 0.00 O -HETATM 191 N CYM E 3 2.041 1.955 -0.428 1.00 0.00 N -HETATM 192 H CYM E 3 2.877 1.662 0.054 1.00 0.00 H -HETATM 193 CA CYM E 3 1.435 0.623 -0.648 1.00 0.00 C -HETATM 194 HA CYM E 3 0.300 0.733 -0.353 1.00 0.00 H -HETATM 195 CB CYM E 3 1.897 -0.236 -1.801 1.00 0.00 C -HETATM 196 HB2 CYM E 3 2.844 -0.304 -1.645 1.00 0.00 H -HETATM 197 HB3 CYM E 3 1.583 -1.201 -1.739 1.00 0.00 H -HETATM 198 SG CYM E 3 1.342 0.525 -3.395 1.00 0.00 S -HETATM 199 C CYM E 3 1.691 -0.250 0.628 1.00 0.00 C -HETATM 200 O CYM E 3 2.501 -1.291 0.753 1.00 0.00 O -HETATM 201 OXT CYM E 3 1.033 0.113 1.742 1.00 0.00 O +HETATM 169 N CYM E 1 3.317 -5.117 4.780 1.00 0.00 N +HETATM 170 H1 CYM E 1 3.417 -4.170 4.428 1.00 0.00 H +HETATM 171 H2 CYM E 1 2.959 -5.021 5.722 1.00 0.00 H +HETATM 172 H3 CYM E 1 4.125 -5.640 4.719 1.00 0.00 H +HETATM 173 CA CYM E 1 2.199 -5.935 4.122 1.00 0.00 C +HETATM 174 HA CYM E 1 2.624 -6.368 3.226 1.00 0.00 H +HETATM 175 CB CYM E 1 1.707 -6.956 5.069 1.00 0.00 C +HETATM 176 HB2 CYM E 1 0.684 -7.243 4.803 1.00 0.00 H +HETATM 177 HB3 CYM E 1 2.363 -7.797 4.965 1.00 0.00 H +HETATM 178 SG CYM E 1 1.618 -6.156 6.729 1.00 0.00 S +HETATM 179 C CYM E 1 1.026 -5.124 3.550 1.00 0.00 C +HETATM 180 O CYM E 1 0.922 -5.066 2.287 1.00 0.00 O +ATOM 181 N ALA E 2 0.175 -4.629 4.442 1.00 0.00 N +ATOM 182 H ALA E 2 0.298 -4.875 5.432 1.00 0.00 H +ATOM 183 CA ALA E 2 -1.073 -4.047 3.982 1.00 0.00 C +ATOM 184 HA ALA E 2 -1.494 -4.783 3.306 1.00 0.00 H +ATOM 185 CB ALA E 2 -2.037 -3.725 5.143 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -2.137 -4.645 5.738 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.698 -2.962 5.851 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -3.048 -3.473 4.756 1.00 0.00 H +ATOM 189 C ALA E 2 -0.784 -2.858 3.041 1.00 0.00 C +ATOM 190 O ALA E 2 -1.021 -2.896 1.829 1.00 0.00 O +HETATM 191 N CYM E 3 -0.068 -1.861 3.471 1.00 0.00 N +HETATM 192 H CYM E 3 -0.014 -1.062 2.789 1.00 0.00 H +HETATM 193 CA CYM E 3 0.575 -1.444 4.710 1.00 0.00 C +HETATM 194 HA CYM E 3 -0.085 -1.601 5.544 1.00 0.00 H +HETATM 195 CB CYM E 3 1.937 -2.119 5.054 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.444 -1.501 5.849 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.709 -3.064 5.536 1.00 0.00 H +HETATM 198 SG CYM E 3 3.160 -2.333 3.637 1.00 0.00 S +HETATM 199 C CYM E 3 0.854 0.066 4.706 1.00 0.00 C +HETATM 200 O CYM E 3 0.810 0.645 3.595 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.344 0.614 5.723 1.00 0.00 O TER 202 CYM E 3 -ATOM 203 N GLU F 1 2.167 2.336 3.035 1.00 0.00 N -ATOM 204 H GLU F 1 2.394 2.990 2.129 1.00 0.00 H -ATOM 205 H2 GLU F 1 1.785 2.907 3.890 1.00 0.00 H -ATOM 206 H3 GLU F 1 1.408 1.736 2.873 1.00 0.00 H -ATOM 207 CA GLU F 1 3.559 1.619 3.154 1.00 0.00 C -ATOM 208 HA GLU F 1 3.938 1.119 2.284 1.00 0.00 H -ATOM 209 CB GLU F 1 4.641 2.677 3.397 1.00 0.00 C -ATOM 210 HB2 GLU F 1 4.484 3.036 4.336 1.00 0.00 H -ATOM 211 HB3 GLU F 1 5.679 2.158 3.304 1.00 0.00 H -ATOM 212 CG GLU F 1 4.758 3.841 2.295 1.00 0.00 C -ATOM 213 HG2 GLU F 1 3.721 4.136 2.027 1.00 0.00 H -ATOM 214 HG3 GLU F 1 5.404 4.491 2.745 1.00 0.00 H -ATOM 215 CD GLU F 1 5.173 3.325 0.930 1.00 0.00 C -ATOM 216 OE1 GLU F 1 4.832 2.207 0.410 1.00 0.00 O -ATOM 217 OE2 GLU F 1 5.967 4.139 0.196 1.00 0.00 O -ATOM 218 HE2 GLU F 1 6.151 3.790 -0.682 1.00 0.00 H -ATOM 219 C GLU F 1 3.611 0.561 4.247 1.00 0.00 C -ATOM 220 O GLU F 1 3.887 0.916 5.418 1.00 0.00 O -ATOM 221 N ALA F 2 3.508 -0.717 3.710 1.00 0.00 N -ATOM 222 H ALA F 2 3.206 -0.424 2.732 1.00 0.00 H -ATOM 223 CA ALA F 2 3.713 -2.033 4.261 1.00 0.00 C -ATOM 224 HA ALA F 2 4.453 -2.676 3.808 1.00 0.00 H -ATOM 225 CB ALA F 2 4.385 -1.994 5.692 1.00 0.00 C -ATOM 226 HB1 ALA F 2 5.223 -1.172 5.746 1.00 0.00 H -ATOM 227 HB2 ALA F 2 3.729 -1.436 6.513 1.00 0.00 H -ATOM 228 HB3 ALA F 2 4.415 -2.785 6.369 1.00 0.00 H -ATOM 229 C ALA F 2 2.445 -2.863 4.307 1.00 0.00 C -ATOM 230 O ALA F 2 1.508 -2.429 5.082 1.00 0.00 O -ATOM 231 N GLU F 3 2.229 -3.864 3.482 1.00 0.00 N -ATOM 232 H GLU F 3 1.304 -3.989 3.317 1.00 0.00 H -ATOM 233 CA GLU F 3 3.142 -4.551 2.708 1.00 0.00 C -ATOM 234 HA GLU F 3 3.766 -4.025 2.120 1.00 0.00 H -ATOM 235 CB GLU F 3 4.119 -5.340 3.582 1.00 0.00 C -ATOM 236 HB2 GLU F 3 4.706 -4.571 4.181 1.00 0.00 H -ATOM 237 HB3 GLU F 3 3.723 -5.974 4.318 1.00 0.00 H -ATOM 238 CG GLU F 3 5.100 -6.400 2.941 1.00 0.00 C -ATOM 239 HG2 GLU F 3 5.620 -6.827 3.669 1.00 0.00 H -ATOM 240 HG3 GLU F 3 4.778 -7.126 2.300 1.00 0.00 H -ATOM 241 CD GLU F 3 5.999 -5.765 1.883 1.00 0.00 C -ATOM 242 OE1 GLU F 3 6.806 -6.416 1.111 1.00 0.00 O -ATOM 243 OE2 GLU F 3 6.250 -4.480 2.062 1.00 0.00 O -ATOM 244 HE2 GLU F 3 7.002 -4.037 1.695 1.00 0.00 H -ATOM 245 C GLU F 3 2.530 -5.614 1.670 1.00 0.00 C -ATOM 246 O GLU F 3 1.960 -6.659 2.095 1.00 0.00 O -ATOM 247 OXT GLU F 3 2.578 -5.382 0.396 1.00 0.00 O +ATOM 203 N GLU F 1 1.691 -2.653 0.976 1.00 0.00 N +ATOM 204 H GLU F 1 2.098 -2.621 1.936 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.782 -3.633 0.660 1.00 0.00 H +ATOM 206 H3 GLU F 1 0.735 -2.530 1.031 1.00 0.00 H +ATOM 207 CA GLU F 1 2.368 -1.700 0.001 1.00 0.00 C +ATOM 208 HA GLU F 1 1.867 -1.971 -0.938 1.00 0.00 H +ATOM 209 CB GLU F 1 2.000 -0.227 0.401 1.00 0.00 C +ATOM 210 HB2 GLU F 1 0.984 -0.247 0.828 1.00 0.00 H +ATOM 211 HB3 GLU F 1 2.751 0.110 1.164 1.00 0.00 H +ATOM 212 CG GLU F 1 2.069 0.655 -0.830 1.00 0.00 C +ATOM 213 HG2 GLU F 1 2.117 0.056 -1.713 1.00 0.00 H +ATOM 214 HG3 GLU F 1 1.232 1.307 -0.835 1.00 0.00 H +ATOM 215 CD GLU F 1 3.206 1.586 -0.851 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.158 1.539 -1.606 1.00 0.00 O +ATOM 217 OE2 GLU F 1 3.130 2.487 0.142 1.00 0.00 O +ATOM 218 HE2 GLU F 1 3.883 3.066 0.178 1.00 0.00 H +ATOM 219 C GLU F 1 3.803 -1.937 -0.294 1.00 0.00 C +ATOM 220 O GLU F 1 4.189 -2.015 -1.450 1.00 0.00 O +ATOM 221 N ALA F 2 4.613 -2.184 0.731 1.00 0.00 N +ATOM 222 H ALA F 2 4.198 -2.377 1.664 1.00 0.00 H +ATOM 223 CA ALA F 2 5.994 -2.661 0.513 1.00 0.00 C +ATOM 224 HA ALA F 2 6.568 -2.027 -0.205 1.00 0.00 H +ATOM 225 CB ALA F 2 6.736 -2.513 1.829 1.00 0.00 C +ATOM 226 HB1 ALA F 2 6.277 -3.070 2.634 1.00 0.00 H +ATOM 227 HB2 ALA F 2 7.732 -2.935 1.797 1.00 0.00 H +ATOM 228 HB3 ALA F 2 6.862 -1.448 2.158 1.00 0.00 H +ATOM 229 C ALA F 2 5.994 -4.156 0.113 1.00 0.00 C +ATOM 230 O ALA F 2 7.004 -4.839 0.240 1.00 0.00 O +ATOM 231 N GLU F 3 4.868 -4.616 -0.428 1.00 0.00 N +ATOM 232 H GLU F 3 4.166 -3.969 -0.788 1.00 0.00 H +ATOM 233 CA GLU F 3 4.311 -5.995 -0.317 1.00 0.00 C +ATOM 234 HA GLU F 3 4.773 -6.690 -0.951 1.00 0.00 H +ATOM 235 CB GLU F 3 4.416 -6.437 1.090 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.464 -6.381 1.397 1.00 0.00 H +ATOM 237 HB3 GLU F 3 3.907 -5.738 1.750 1.00 0.00 H +ATOM 238 CG GLU F 3 3.850 -7.866 1.298 1.00 0.00 C +ATOM 239 HG2 GLU F 3 2.807 -7.798 1.210 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.222 -8.474 0.538 1.00 0.00 H +ATOM 241 CD GLU F 3 4.115 -8.565 2.635 1.00 0.00 C +ATOM 242 OE1 GLU F 3 3.983 -9.764 2.865 1.00 0.00 O +ATOM 243 OE2 GLU F 3 4.616 -7.693 3.587 1.00 0.00 O +ATOM 244 HE2 GLU F 3 4.495 -6.778 3.323 1.00 0.00 H +ATOM 245 C GLU F 3 2.810 -5.925 -0.802 1.00 0.00 C +ATOM 246 O GLU F 3 2.191 -6.834 -1.404 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.314 -4.828 -0.631 1.00 0.00 O TER 248 GLU F 3 -ATOM 249 N ALA G 1 3.036 -3.247 -1.078 1.00 0.00 N -ATOM 250 H ALA G 1 3.032 -4.141 -0.720 1.00 0.00 H -ATOM 251 H2 ALA G 1 2.105 -3.080 -1.529 1.00 0.00 H -ATOM 252 H3 ALA G 1 3.016 -2.620 -0.283 1.00 0.00 H -ATOM 253 CA ALA G 1 4.193 -2.950 -2.119 1.00 0.00 C -ATOM 254 HA ALA G 1 4.644 -2.086 -1.955 1.00 0.00 H -ATOM 255 CB ALA G 1 5.214 -4.255 -1.977 1.00 0.00 C -ATOM 256 HB1 ALA G 1 5.862 -3.955 -2.809 1.00 0.00 H -ATOM 257 HB2 ALA G 1 5.682 -4.555 -1.092 1.00 0.00 H -ATOM 258 HB3 ALA G 1 4.568 -5.176 -2.179 1.00 0.00 H -ATOM 259 C ALA G 1 3.657 -2.792 -3.473 1.00 0.00 C -ATOM 260 O ALA G 1 3.212 -3.731 -4.089 1.00 0.00 O -ATOM 261 N ALA G 2 3.908 -1.573 -3.864 1.00 0.00 N -ATOM 262 H ALA G 2 3.951 -0.836 -3.432 1.00 0.00 H -ATOM 263 CA ALA G 2 4.468 -1.085 -5.230 1.00 0.00 C -ATOM 264 HA ALA G 2 5.039 -2.072 -5.324 1.00 0.00 H -ATOM 265 CB ALA G 2 3.379 -0.819 -6.253 1.00 0.00 C -ATOM 266 HB1 ALA G 2 2.944 0.161 -5.823 1.00 0.00 H -ATOM 267 HB2 ALA G 2 3.736 -0.655 -7.419 1.00 0.00 H -ATOM 268 HB3 ALA G 2 2.714 -1.885 -6.490 1.00 0.00 H -ATOM 269 C ALA G 2 5.349 0.054 -4.939 1.00 0.00 C -ATOM 270 O ALA G 2 4.972 1.297 -5.111 1.00 0.00 O -HETATM 271 N LYN G 3 6.544 -0.164 -4.487 1.00 0.00 N -HETATM 272 H LYN G 3 6.873 -1.094 -4.222 1.00 0.00 H -HETATM 273 CA LYN G 3 7.423 0.783 -3.912 1.00 0.00 C -HETATM 274 HA LYN G 3 7.765 1.286 -4.762 1.00 0.00 H -HETATM 275 CB LYN G 3 6.968 1.443 -2.689 1.00 0.00 C -HETATM 276 HB2 LYN G 3 5.986 1.725 -2.786 1.00 0.00 H -HETATM 277 HB3 LYN G 3 7.537 2.270 -2.609 1.00 0.00 H -HETATM 278 CG LYN G 3 7.239 0.797 -1.329 1.00 0.00 C -HETATM 279 HG2 LYN G 3 6.787 1.671 -0.918 1.00 0.00 H -HETATM 280 HG3 LYN G 3 8.192 0.590 -1.049 1.00 0.00 H -HETATM 281 CD LYN G 3 6.278 -0.482 -1.082 1.00 0.00 C -HETATM 282 HD2 LYN G 3 6.645 -1.347 -1.804 1.00 0.00 H -HETATM 283 HD3 LYN G 3 5.151 -0.550 -1.417 1.00 0.00 H -HETATM 284 CE LYN G 3 6.098 -0.887 0.383 1.00 0.00 C -HETATM 285 HE2 LYN G 3 5.518 -1.694 0.494 1.00 0.00 H -HETATM 286 HE3 LYN G 3 5.860 -0.183 1.140 1.00 0.00 H -HETATM 287 NZ LYN G 3 7.308 -1.518 0.845 1.00 0.00 N -HETATM 288 HZ2 LYN G 3 8.135 -1.603 0.122 1.00 0.00 H -HETATM 289 HZ3 LYN G 3 7.238 -2.437 1.049 1.00 0.00 H -HETATM 290 C LYN G 3 8.712 -0.149 -3.740 1.00 0.00 C -HETATM 291 O LYN G 3 8.703 -1.358 -3.535 1.00 0.00 O -HETATM 292 OXT LYN G 3 9.920 0.421 -3.736 1.00 0.00 O +ATOM 249 N ALA G 1 3.566 0.844 3.807 1.00 0.00 N +ATOM 250 H ALA G 1 3.357 1.136 4.755 1.00 0.00 H +ATOM 251 H2 ALA G 1 3.927 -0.125 3.754 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.619 0.724 3.467 1.00 0.00 H +ATOM 253 CA ALA G 1 4.311 1.861 3.006 1.00 0.00 C +ATOM 254 HA ALA G 1 3.621 2.193 2.252 1.00 0.00 H +ATOM 255 CB ALA G 1 4.699 3.120 3.901 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.369 2.860 4.711 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.224 3.893 3.310 1.00 0.00 H +ATOM 258 HB3 ALA G 1 3.771 3.503 4.227 1.00 0.00 H +ATOM 259 C ALA G 1 5.621 1.405 2.384 1.00 0.00 C +ATOM 260 O ALA G 1 6.487 0.808 3.107 1.00 0.00 O +ATOM 261 N ALA G 2 5.814 1.813 1.137 1.00 0.00 N +ATOM 262 H ALA G 2 5.038 2.285 0.681 1.00 0.00 H +ATOM 263 CA ALA G 2 7.155 2.012 0.539 1.00 0.00 C +ATOM 264 HA ALA G 2 7.842 2.183 1.389 1.00 0.00 H +ATOM 265 CB ALA G 2 7.468 0.829 -0.379 1.00 0.00 C +ATOM 266 HB1 ALA G 2 6.707 0.765 -1.163 1.00 0.00 H +ATOM 267 HB2 ALA G 2 8.437 0.965 -0.858 1.00 0.00 H +ATOM 268 HB3 ALA G 2 7.355 -0.036 0.259 1.00 0.00 H +ATOM 269 C ALA G 2 6.940 3.396 -0.201 1.00 0.00 C +ATOM 270 O ALA G 2 7.281 4.424 0.411 1.00 0.00 O +HETATM 271 N LYN G 3 6.380 3.313 -1.373 1.00 0.00 N +HETATM 272 H LYN G 3 6.025 2.423 -1.724 1.00 0.00 H +HETATM 273 CA LYN G 3 5.849 4.531 -2.086 1.00 0.00 C +HETATM 274 HA LYN G 3 5.310 4.056 -2.886 1.00 0.00 H +HETATM 275 CB LYN G 3 4.910 5.275 -1.170 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.457 6.008 -0.557 1.00 0.00 H +HETATM 277 HB3 LYN G 3 4.460 4.576 -0.449 1.00 0.00 H +HETATM 278 CG LYN G 3 3.689 5.892 -1.852 1.00 0.00 C +HETATM 279 HG2 LYN G 3 3.583 5.433 -2.798 1.00 0.00 H +HETATM 280 HG3 LYN G 3 3.929 6.929 -2.012 1.00 0.00 H +HETATM 281 CD LYN G 3 2.363 5.772 -1.088 1.00 0.00 C +HETATM 282 HD2 LYN G 3 2.043 4.750 -0.787 1.00 0.00 H +HETATM 283 HD3 LYN G 3 1.606 6.257 -1.674 1.00 0.00 H +HETATM 284 CE LYN G 3 2.495 6.500 0.250 1.00 0.00 C +HETATM 285 HE2 LYN G 3 1.501 6.682 0.645 1.00 0.00 H +HETATM 286 HE3 LYN G 3 3.080 7.440 0.213 1.00 0.00 H +HETATM 287 NZ LYN G 3 3.089 5.663 1.335 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 4.055 5.478 1.109 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 2.626 4.774 1.242 1.00 0.00 H +HETATM 290 C LYN G 3 6.815 5.443 -2.916 1.00 0.00 C +HETATM 291 O LYN G 3 7.376 4.836 -3.863 1.00 0.00 O +HETATM 292 OXT LYN G 3 6.954 6.662 -2.661 1.00 0.00 O TER 293 LYN G 3 ENDMDL MODEL 2 -HETATM 1 H1 ACE A 1 -4.666 -2.809 -4.506 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -5.604 -2.122 -4.666 1.00 0.00 C -HETATM 3 H2 ACE A 1 -6.581 -2.723 -4.593 1.00 0.00 H -HETATM 4 H3 ACE A 1 -5.344 -1.874 -5.730 1.00 0.00 H -HETATM 5 C ACE A 1 -5.585 -0.815 -3.791 1.00 0.00 C -HETATM 6 O ACE A 1 -6.373 -0.689 -2.827 1.00 0.00 O -ATOM 7 N CYS A 2 -4.566 -0.006 -4.212 1.00 0.00 N -ATOM 8 H CYS A 2 -3.927 -0.277 -4.925 1.00 0.00 H -ATOM 9 CA CYS A 2 -4.359 1.354 -3.668 1.00 0.00 C -ATOM 10 HA CYS A 2 -4.084 1.312 -2.685 1.00 0.00 H -ATOM 11 CB CYS A 2 -3.161 1.928 -4.459 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -2.440 1.236 -4.699 1.00 0.00 H -ATOM 13 HB3 CYS A 2 -2.742 2.804 -3.940 1.00 0.00 H -ATOM 14 SG CYS A 2 -3.538 2.544 -6.170 1.00 0.00 S -ATOM 15 C CYS A 2 -5.608 2.289 -3.773 1.00 0.00 C -ATOM 16 O CYS A 2 -6.436 2.103 -4.671 1.00 0.00 O -HETATM 17 N NME A 3 -5.642 3.242 -2.857 1.00 0.00 N -HETATM 18 H NME A 3 -6.392 3.851 -2.945 1.00 0.00 H -HETATM 19 C NME A 3 -4.669 3.487 -1.768 1.00 0.00 C -HETATM 20 H1 NME A 3 -5.001 4.376 -1.266 1.00 0.00 H -HETATM 21 H2 NME A 3 -4.511 2.549 -1.265 1.00 0.00 H -HETATM 22 H3 NME A 3 -3.768 3.913 -2.263 1.00 0.00 H +HETATM 1 H1 ACE A 1 -9.322 -0.665 2.323 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -8.573 -0.104 2.943 1.00 0.00 C +HETATM 3 H2 ACE A 1 -7.970 -0.914 3.404 1.00 0.00 H +HETATM 4 H3 ACE A 1 -9.085 0.345 3.787 1.00 0.00 H +HETATM 5 C ACE A 1 -7.690 0.798 2.119 1.00 0.00 C +HETATM 6 O ACE A 1 -7.556 0.601 0.928 1.00 0.00 O +ATOM 7 N CYS A 2 -6.894 1.641 2.859 1.00 0.00 N +ATOM 8 H CYS A 2 -7.024 1.653 3.866 1.00 0.00 H +ATOM 9 CA CYS A 2 -5.739 2.438 2.326 1.00 0.00 C +ATOM 10 HA CYS A 2 -5.250 1.868 1.615 1.00 0.00 H +ATOM 11 CB CYS A 2 -6.156 3.832 1.797 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -7.041 3.709 1.157 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -6.461 4.503 2.579 1.00 0.00 H +ATOM 14 SG CYS A 2 -4.906 4.672 0.703 1.00 0.00 S +ATOM 15 C CYS A 2 -4.766 2.581 3.501 1.00 0.00 C +ATOM 16 O CYS A 2 -5.164 2.588 4.634 1.00 0.00 O +HETATM 17 N NME A 3 -3.477 2.578 3.190 1.00 0.00 N +HETATM 18 H NME A 3 -3.115 2.267 2.311 1.00 0.00 H +HETATM 19 C NME A 3 -2.529 2.686 4.246 1.00 0.00 C +HETATM 20 H1 NME A 3 -1.876 3.556 4.089 1.00 0.00 H +HETATM 21 H2 NME A 3 -2.995 2.758 5.229 1.00 0.00 H +HETATM 22 H3 NME A 3 -1.972 1.714 4.180 1.00 0.00 H TER 23 NME A 3 -HETATM 24 SG MTB B 1 -3.437 0.950 -7.432 1.00 0.00 S -HETATM 25 CB MTB B 1 -5.245 0.597 -7.523 1.00 0.00 C -HETATM 26 HB1 MTB B 1 -5.658 1.435 -8.058 1.00 0.00 H -HETATM 27 HB2 MTB B 1 -5.749 0.536 -6.543 1.00 0.00 H -HETATM 28 HB3 MTB B 1 -5.312 -0.309 -8.007 1.00 0.00 H +HETATM 24 SG MTB B 1 -4.875 3.257 -0.841 1.00 0.00 S +HETATM 25 CB MTB B 1 -6.140 3.772 -1.908 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -6.239 3.069 -2.779 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.789 4.778 -2.334 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -7.053 3.944 -1.287 1.00 0.00 H TER 29 MTB B 1 -HETATM 30 N NLE C 1 -6.555 -3.274 -0.301 1.00 0.00 N -HETATM 31 H1 NLE C 1 -5.929 -3.944 -0.562 1.00 0.00 H -HETATM 32 H2 NLE C 1 -7.292 -3.795 -0.145 1.00 0.00 H -HETATM 33 H3 NLE C 1 -6.793 -2.929 -1.224 1.00 0.00 H -HETATM 34 CA NLE C 1 -5.785 -2.492 0.753 1.00 0.00 C -HETATM 35 HA NLE C 1 -4.787 -2.566 0.395 1.00 0.00 H -HETATM 36 CB NLE C 1 -6.213 -1.049 0.777 1.00 0.00 C -HETATM 37 HB2 NLE C 1 -5.842 -0.398 1.573 1.00 0.00 H -HETATM 38 HB3 NLE C 1 -5.824 -0.599 -0.087 1.00 0.00 H -HETATM 39 CG NLE C 1 -7.834 -0.827 0.643 1.00 0.00 C -HETATM 40 HG2 NLE C 1 -8.371 -1.378 1.402 1.00 0.00 H -HETATM 41 HG3 NLE C 1 -8.291 -1.063 -0.332 1.00 0.00 H -HETATM 42 CD NLE C 1 -8.273 0.631 0.725 1.00 0.00 C -HETATM 43 HD2 NLE C 1 -9.343 0.820 0.444 1.00 0.00 H -HETATM 44 HD3 NLE C 1 -8.081 0.949 1.768 1.00 0.00 H -HETATM 45 CE NLE C 1 -7.429 1.572 -0.184 1.00 0.00 C -HETATM 46 HE1 NLE C 1 -7.783 2.591 0.119 1.00 0.00 H -HETATM 47 HE2 NLE C 1 -6.345 1.602 -0.047 1.00 0.00 H -HETATM 48 HE3 NLE C 1 -7.644 1.259 -1.260 1.00 0.00 H -HETATM 49 C NLE C 1 -5.694 -3.069 2.114 1.00 0.00 C -HETATM 50 O NLE C 1 -6.646 -3.398 2.765 1.00 0.00 O -HETATM 51 N NLE C 2 -4.443 -3.182 2.552 1.00 0.00 N -HETATM 52 H NLE C 2 -3.721 -3.058 1.846 1.00 0.00 H -HETATM 53 CA NLE C 2 -4.046 -3.531 3.982 1.00 0.00 C -HETATM 54 HA NLE C 2 -4.671 -4.432 4.191 1.00 0.00 H -HETATM 55 CB NLE C 2 -2.615 -4.073 4.057 1.00 0.00 C -HETATM 56 HB2 NLE C 2 -2.414 -4.320 5.088 1.00 0.00 H -HETATM 57 HB3 NLE C 2 -2.724 -5.088 3.663 1.00 0.00 H -HETATM 58 CG NLE C 2 -1.418 -3.407 3.363 1.00 0.00 C -HETATM 59 HG2 NLE C 2 -0.508 -3.206 3.971 1.00 0.00 H -HETATM 60 HG3 NLE C 2 -1.738 -2.400 3.113 1.00 0.00 H -HETATM 61 CD NLE C 2 -1.060 -3.994 1.980 1.00 0.00 C -HETATM 62 HD2 NLE C 2 -0.417 -4.996 2.078 1.00 0.00 H -HETATM 63 HD3 NLE C 2 -2.016 -4.247 1.417 1.00 0.00 H -HETATM 64 CE NLE C 2 -0.386 -2.987 1.203 1.00 0.00 C -HETATM 65 HE1 NLE C 2 0.174 -3.447 0.327 1.00 0.00 H -HETATM 66 HE2 NLE C 2 -1.168 -2.279 0.799 1.00 0.00 H -HETATM 67 HE3 NLE C 2 0.435 -2.547 1.738 1.00 0.00 H -HETATM 68 C NLE C 2 -4.561 -2.672 5.104 1.00 0.00 C -HETATM 69 O NLE C 2 -5.468 -3.166 5.822 1.00 0.00 O -HETATM 70 N NLE C 3 -4.263 -1.399 5.335 1.00 0.00 N -HETATM 71 H NLE C 3 -4.731 -0.927 6.163 1.00 0.00 H -HETATM 72 CA NLE C 3 -3.105 -0.693 4.830 1.00 0.00 C -HETATM 73 HA NLE C 3 -2.299 -1.369 4.792 1.00 0.00 H -HETATM 74 CB NLE C 3 -3.166 -0.194 3.343 1.00 0.00 C -HETATM 75 HB2 NLE C 3 -2.199 0.082 2.918 1.00 0.00 H -HETATM 76 HB3 NLE C 3 -3.709 -0.796 2.715 1.00 0.00 H -HETATM 77 CG NLE C 3 -4.015 1.107 3.276 1.00 0.00 C -HETATM 78 HG2 NLE C 3 -3.758 1.841 4.074 1.00 0.00 H -HETATM 79 HG3 NLE C 3 -5.035 0.960 3.498 1.00 0.00 H -HETATM 80 CD NLE C 3 -3.784 2.004 1.977 1.00 0.00 C -HETATM 81 HD2 NLE C 3 -2.710 2.269 1.885 1.00 0.00 H -HETATM 82 HD3 NLE C 3 -4.163 1.440 1.186 1.00 0.00 H -HETATM 83 CE NLE C 3 -4.509 3.378 1.852 1.00 0.00 C -HETATM 84 HE1 NLE C 3 -5.603 3.268 2.032 1.00 0.00 H -HETATM 85 HE2 NLE C 3 -4.113 4.132 2.513 1.00 0.00 H -HETATM 86 HE3 NLE C 3 -4.444 3.693 0.751 1.00 0.00 H -HETATM 87 C NLE C 3 -2.767 0.358 5.935 1.00 0.00 C -HETATM 88 O NLE C 3 -3.614 0.770 6.791 1.00 0.00 O -HETATM 89 N NLE C 4 -1.539 0.857 5.685 1.00 0.00 N -HETATM 90 H NLE C 4 -1.063 0.239 4.958 1.00 0.00 H -HETATM 91 CA NLE C 4 -1.207 2.254 5.992 1.00 0.00 C -HETATM 92 HA NLE C 4 -2.149 2.625 6.357 1.00 0.00 H -HETATM 93 CB NLE C 4 -0.172 2.249 7.129 1.00 0.00 C -HETATM 94 HB2 NLE C 4 -0.011 3.231 7.517 1.00 0.00 H -HETATM 95 HB3 NLE C 4 -0.538 1.658 7.976 1.00 0.00 H -HETATM 96 CG NLE C 4 1.228 1.841 6.722 1.00 0.00 C -HETATM 97 HG2 NLE C 4 1.802 2.677 6.447 1.00 0.00 H -HETATM 98 HG3 NLE C 4 1.280 1.492 5.691 1.00 0.00 H -HETATM 99 CD NLE C 4 2.103 1.012 7.671 1.00 0.00 C -HETATM 100 HD2 NLE C 4 3.106 1.072 7.401 1.00 0.00 H -HETATM 101 HD3 NLE C 4 2.085 1.462 8.688 1.00 0.00 H -HETATM 102 CE NLE C 4 1.608 -0.436 7.684 1.00 0.00 C -HETATM 103 HE1 NLE C 4 2.062 -0.961 8.468 1.00 0.00 H -HETATM 104 HE2 NLE C 4 0.558 -0.514 7.937 1.00 0.00 H -HETATM 105 HE3 NLE C 4 1.883 -0.896 6.759 1.00 0.00 H -HETATM 106 C NLE C 4 -0.810 2.981 4.678 1.00 0.00 C -HETATM 107 O NLE C 4 -0.706 2.380 3.660 1.00 0.00 O -HETATM 108 N NLE C 5 -0.525 4.272 4.785 1.00 0.00 N -HETATM 109 H NLE C 5 -0.584 4.789 5.675 1.00 0.00 H -HETATM 110 CA NLE C 5 0.189 5.006 3.724 1.00 0.00 C -HETATM 111 HA NLE C 5 0.696 4.303 2.936 1.00 0.00 H -HETATM 112 CB NLE C 5 -0.854 5.912 3.027 1.00 0.00 C -HETATM 113 HB2 NLE C 5 -1.714 5.270 3.051 1.00 0.00 H -HETATM 114 HB3 NLE C 5 -1.117 6.892 3.437 1.00 0.00 H -HETATM 115 CG NLE C 5 -0.505 6.187 1.610 1.00 0.00 C -HETATM 116 HG2 NLE C 5 -0.339 5.261 1.006 1.00 0.00 H -HETATM 117 HG3 NLE C 5 0.512 6.530 1.666 1.00 0.00 H -HETATM 118 CD NLE C 5 -1.293 7.237 0.731 1.00 0.00 C -HETATM 119 HD2 NLE C 5 -1.849 7.936 1.271 1.00 0.00 H -HETATM 120 HD3 NLE C 5 -0.605 7.802 0.087 1.00 0.00 H -HETATM 121 CE NLE C 5 -2.333 6.677 -0.251 1.00 0.00 C -HETATM 122 HE1 NLE C 5 -2.954 6.091 0.394 1.00 0.00 H -HETATM 123 HE2 NLE C 5 -2.935 7.494 -0.576 1.00 0.00 H -HETATM 124 HE3 NLE C 5 -1.913 6.179 -1.037 1.00 0.00 H -HETATM 125 C NLE C 5 1.446 5.570 4.222 1.00 0.00 C -HETATM 126 O NLE C 5 1.630 6.790 4.095 1.00 0.00 O -HETATM 127 OXT NLE C 5 2.272 4.797 4.820 1.00 0.00 O +HETATM 30 N NLE C 1 -6.530 -1.250 -0.905 1.00 0.00 N +HETATM 31 H1 NLE C 1 -7.299 -0.706 -0.511 1.00 0.00 H +HETATM 32 H2 NLE C 1 -6.725 -1.414 -1.912 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.484 -2.175 -0.560 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.260 -0.516 -0.688 1.00 0.00 C +HETATM 35 HA NLE C 1 -5.560 0.386 -0.206 1.00 0.00 H +HETATM 36 CB NLE C 1 -4.270 -1.078 0.374 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -3.741 -1.886 -0.032 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -3.678 -0.333 0.822 1.00 0.00 H +HETATM 39 CG NLE C 1 -5.067 -1.635 1.616 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -5.680 -2.417 1.300 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -5.655 -0.802 1.881 1.00 0.00 H +HETATM 42 CD NLE C 1 -4.335 -2.045 2.846 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -5.173 -2.398 3.411 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -3.662 -2.919 2.716 1.00 0.00 H +HETATM 45 CE NLE C 1 -3.633 -0.929 3.644 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -4.235 -0.024 3.708 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -3.309 -1.304 4.590 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -2.713 -0.686 3.075 1.00 0.00 H +HETATM 49 C NLE C 1 -4.775 0.204 -1.956 1.00 0.00 C +HETATM 50 O NLE C 1 -5.688 0.536 -2.710 1.00 0.00 O +HETATM 51 N NLE C 2 -3.517 0.490 -2.239 1.00 0.00 N +HETATM 52 H NLE C 2 -3.441 1.017 -3.082 1.00 0.00 H +HETATM 53 CA NLE C 2 -2.255 0.011 -1.714 1.00 0.00 C +HETATM 54 HA NLE C 2 -2.385 -0.976 -1.380 1.00 0.00 H +HETATM 55 CB NLE C 2 -1.213 -0.087 -2.829 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -0.862 0.927 -3.007 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -0.350 -0.667 -2.447 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.638 -0.485 -4.195 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.724 -0.470 -4.826 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.304 0.360 -4.521 1.00 0.00 H +HETATM 61 CD NLE C 2 -2.172 -1.898 -4.249 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -1.348 -2.632 -4.133 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -2.996 -2.059 -3.501 1.00 0.00 H +HETATM 64 CE NLE C 2 -2.875 -2.114 -5.600 1.00 0.00 C +HETATM 65 HE1 NLE C 2 -3.535 -3.014 -5.644 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -3.561 -1.274 -5.815 1.00 0.00 H +HETATM 67 HE3 NLE C 2 -2.173 -2.123 -6.405 1.00 0.00 H +HETATM 68 C NLE C 2 -1.735 0.915 -0.623 1.00 0.00 C +HETATM 69 O NLE C 2 -1.391 0.404 0.419 1.00 0.00 O +HETATM 70 N NLE C 3 -1.728 2.236 -0.830 1.00 0.00 N +HETATM 71 H NLE C 3 -2.191 2.587 -1.650 1.00 0.00 H +HETATM 72 CA NLE C 3 -1.335 3.393 0.060 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.241 3.754 0.484 1.00 0.00 H +HETATM 74 CB NLE C 3 -0.454 3.040 1.228 1.00 0.00 C +HETATM 75 HB2 NLE C 3 -0.992 2.361 1.898 1.00 0.00 H +HETATM 76 HB3 NLE C 3 0.427 2.548 0.887 1.00 0.00 H +HETATM 77 CG NLE C 3 -0.090 4.281 2.092 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -1.064 4.722 2.465 1.00 0.00 H +HETATM 79 HG3 NLE C 3 0.400 5.032 1.537 1.00 0.00 H +HETATM 80 CD NLE C 3 0.835 3.974 3.341 1.00 0.00 C +HETATM 81 HD2 NLE C 3 0.394 3.272 4.007 1.00 0.00 H +HETATM 82 HD3 NLE C 3 1.758 3.542 2.918 1.00 0.00 H +HETATM 83 CE NLE C 3 0.994 5.306 4.115 1.00 0.00 C +HETATM 84 HE1 NLE C 3 1.676 5.234 4.940 1.00 0.00 H +HETATM 85 HE2 NLE C 3 1.309 6.098 3.428 1.00 0.00 H +HETATM 86 HE3 NLE C 3 0.004 5.555 4.554 1.00 0.00 H +HETATM 87 C NLE C 3 -0.798 4.483 -0.835 1.00 0.00 C +HETATM 88 O NLE C 3 -0.878 5.694 -0.609 1.00 0.00 O +HETATM 89 N NLE C 4 -0.268 4.057 -1.940 1.00 0.00 N +HETATM 90 H NLE C 4 -0.008 3.114 -1.859 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.593 4.708 -3.189 1.00 0.00 C +HETATM 92 HA NLE C 4 -0.698 5.743 -3.011 1.00 0.00 H +HETATM 93 CB NLE C 4 0.513 4.643 -4.226 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.117 5.230 -4.977 1.00 0.00 H +HETATM 95 HB3 NLE C 4 1.389 5.243 -3.901 1.00 0.00 H +HETATM 96 CG NLE C 4 0.867 3.309 -4.816 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.494 3.459 -5.687 1.00 0.00 H +HETATM 98 HG3 NLE C 4 -0.016 2.846 -5.173 1.00 0.00 H +HETATM 99 CD NLE C 4 1.677 2.418 -3.820 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.637 2.824 -3.579 1.00 0.00 H +HETATM 101 HD3 NLE C 4 1.218 2.157 -2.930 1.00 0.00 H +HETATM 102 CE NLE C 4 2.046 1.073 -4.472 1.00 0.00 C +HETATM 103 HE1 NLE C 4 2.473 1.261 -5.454 1.00 0.00 H +HETATM 104 HE2 NLE C 4 2.816 0.482 -3.929 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.225 0.407 -4.570 1.00 0.00 H +HETATM 106 C NLE C 4 -1.951 4.186 -3.784 1.00 0.00 C +HETATM 107 O NLE C 4 -2.302 2.967 -3.553 1.00 0.00 O +HETATM 108 N NLE C 5 -2.783 5.025 -4.386 1.00 0.00 N +HETATM 109 H NLE C 5 -3.489 4.565 -4.922 1.00 0.00 H +HETATM 110 CA NLE C 5 -3.475 6.171 -3.697 1.00 0.00 C +HETATM 111 HA NLE C 5 -3.633 5.760 -2.719 1.00 0.00 H +HETATM 112 CB NLE C 5 -2.649 7.490 -3.741 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.701 7.348 -4.373 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -3.241 8.245 -4.269 1.00 0.00 H +HETATM 115 CG NLE C 5 -2.201 8.050 -2.396 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -1.848 9.083 -2.572 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -1.379 7.531 -2.051 1.00 0.00 H +HETATM 118 CD NLE C 5 -3.332 8.227 -1.349 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -4.121 8.797 -1.932 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -3.657 7.213 -1.092 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.917 9.045 -0.113 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -2.885 10.126 -0.300 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -3.647 8.976 0.659 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -1.930 8.788 0.236 1.00 0.00 H +HETATM 125 C NLE C 5 -4.994 6.330 -4.201 1.00 0.00 C +HETATM 126 O NLE C 5 -5.683 7.277 -3.867 1.00 0.00 O +HETATM 127 OXT NLE C 5 -5.423 5.458 -4.935 1.00 0.00 O TER 128 NLE C 5 -HETATM 129 N XXX D 1 0.505 -3.061 -5.355 1.00 0.00 N -HETATM 130 H XXX D 1 1.107 -3.320 -4.588 1.00 0.00 H -HETATM 131 H2 XXX D 1 -0.251 -3.685 -5.187 1.00 0.00 H -HETATM 132 H3 XXX D 1 0.855 -3.371 -6.260 1.00 0.00 H -HETATM 133 CA XXX D 1 -0.108 -1.662 -5.441 1.00 0.00 C -HETATM 134 HA XXX D 1 0.557 -0.892 -5.056 1.00 0.00 H -HETATM 135 CB XXX D 1 -0.607 -1.193 -6.798 1.00 0.00 C -HETATM 136 HB2 XXX D 1 0.037 -0.348 -7.152 1.00 0.00 H -HETATM 137 HB3 XXX D 1 -1.612 -0.772 -6.838 1.00 0.00 H -HETATM 138 CG XXX D 1 -0.455 -2.128 -8.010 1.00 0.00 C -HETATM 139 OD1 XXX D 1 0.456 -2.947 -8.153 1.00 0.00 O -HETATM 140 OD2 XXX D 1 -1.508 -2.072 -8.814 1.00 0.00 O -HETATM 141 HD2 XXX D 1 -1.452 -2.677 -9.579 1.00 0.00 H -HETATM 142 C XXX D 1 -1.350 -1.551 -4.515 1.00 0.00 C -HETATM 143 O XXX D 1 -2.469 -2.022 -4.774 1.00 0.00 O -ATOM 144 N ALA D 2 -1.052 -1.004 -3.315 1.00 0.00 N -ATOM 145 H ALA D 2 -0.262 -0.388 -3.240 1.00 0.00 H -ATOM 146 CA ALA D 2 -1.365 -1.823 -2.074 1.00 0.00 C -ATOM 147 HA ALA D 2 -0.715 -1.403 -1.295 1.00 0.00 H -ATOM 148 CB ALA D 2 -2.872 -1.763 -1.762 1.00 0.00 C -ATOM 149 HB1 ALA D 2 -3.193 -0.764 -1.682 1.00 0.00 H -ATOM 150 HB2 ALA D 2 -3.459 -1.996 -2.729 1.00 0.00 H -ATOM 151 HB3 ALA D 2 -3.183 -2.300 -0.839 1.00 0.00 H -ATOM 152 C ALA D 2 -0.829 -3.273 -2.117 1.00 0.00 C -ATOM 153 O ALA D 2 0.266 -3.407 -2.577 1.00 0.00 O -HETATM 154 N XXX D 3 -1.452 -4.320 -1.579 1.00 0.00 N -HETATM 155 H XXX D 3 -0.790 -5.023 -1.280 1.00 0.00 H -HETATM 156 CA XXX D 3 -2.671 -4.888 -2.169 1.00 0.00 C -HETATM 157 HA XXX D 3 -3.005 -4.208 -2.993 1.00 0.00 H -HETATM 158 CB XXX D 3 -2.480 -6.254 -2.847 1.00 0.00 C -HETATM 159 HB2 XXX D 3 -3.333 -6.908 -2.699 1.00 0.00 H -HETATM 160 HB3 XXX D 3 -1.647 -6.791 -2.436 1.00 0.00 H -HETATM 161 CG XXX D 3 -2.414 -6.021 -4.353 1.00 0.00 C -HETATM 162 OD1 XXX D 3 -3.397 -6.051 -5.076 1.00 0.00 O -HETATM 163 OD2 XXX D 3 -1.208 -5.420 -4.794 1.00 0.00 O -HETATM 164 HD1 XXX D 3 -1.152 -5.310 -5.699 1.00 0.00 H -HETATM 165 C XXX D 3 -4.010 -4.884 -1.283 1.00 0.00 C -HETATM 166 O XXX D 3 -5.092 -5.260 -1.798 1.00 0.00 O -HETATM 167 OXT XXX D 3 -3.919 -4.434 -0.127 1.00 0.00 O +HETATM 129 N XXX D 1 -0.721 -5.236 -3.914 1.00 0.00 N +HETATM 130 H XXX D 1 -1.379 -6.000 -3.648 1.00 0.00 H +HETATM 131 H2 XXX D 1 -1.310 -4.479 -4.214 1.00 0.00 H +HETATM 132 H3 XXX D 1 -0.231 -5.476 -4.730 1.00 0.00 H +HETATM 133 CA XXX D 1 0.284 -4.826 -2.842 1.00 0.00 C +HETATM 134 HA XXX D 1 0.768 -5.741 -2.412 1.00 0.00 H +HETATM 135 CB XXX D 1 1.613 -4.242 -3.435 1.00 0.00 C +HETATM 136 HB2 XXX D 1 2.371 -5.013 -3.249 1.00 0.00 H +HETATM 137 HB3 XXX D 1 1.883 -3.342 -2.976 1.00 0.00 H +HETATM 138 CG XXX D 1 1.566 -4.000 -4.885 1.00 0.00 C +HETATM 139 OD1 XXX D 1 1.958 -4.870 -5.647 1.00 0.00 O +HETATM 140 OD2 XXX D 1 0.964 -2.818 -5.208 1.00 0.00 O +HETATM 141 HD2 XXX D 1 0.922 -2.577 -6.134 1.00 0.00 H +HETATM 142 C XXX D 1 -0.205 -4.090 -1.560 1.00 0.00 C +HETATM 143 O XXX D 1 -0.064 -2.879 -1.485 1.00 0.00 O +ATOM 144 N ALA D 2 -0.879 -4.700 -0.600 1.00 0.00 N +ATOM 145 H ALA D 2 -0.834 -4.295 0.284 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.284 -6.094 -0.660 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.399 -6.661 -1.019 1.00 0.00 H +ATOM 148 CB ALA D 2 -1.723 -6.557 0.686 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.564 -5.982 1.053 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -2.084 -7.583 0.761 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -0.950 -6.466 1.459 1.00 0.00 H +ATOM 152 C ALA D 2 -2.459 -6.271 -1.637 1.00 0.00 C +ATOM 153 O ALA D 2 -2.404 -7.189 -2.452 1.00 0.00 O +HETATM 154 N XXX D 3 -3.336 -5.308 -1.658 1.00 0.00 N +HETATM 155 H XXX D 3 -3.385 -4.705 -0.882 1.00 0.00 H +HETATM 156 CA XXX D 3 -4.368 -4.895 -2.660 1.00 0.00 C +HETATM 157 HA XXX D 3 -4.000 -4.234 -3.376 1.00 0.00 H +HETATM 158 CB XXX D 3 -4.978 -6.012 -3.536 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -5.986 -5.788 -3.798 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -4.946 -6.953 -2.965 1.00 0.00 H +HETATM 161 CG XXX D 3 -4.249 -6.229 -4.833 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.182 -5.680 -5.103 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -4.870 -7.019 -5.774 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -4.331 -6.996 -6.594 1.00 0.00 H +HETATM 165 C XXX D 3 -5.516 -4.047 -2.016 1.00 0.00 C +HETATM 166 O XXX D 3 -6.307 -3.435 -2.761 1.00 0.00 O +HETATM 167 OXT XXX D 3 -5.533 -3.802 -0.781 1.00 0.00 O TER 168 XXX D 3 -HETATM 169 N CYM E 1 2.473 2.877 -5.024 1.00 0.00 N -HETATM 170 H1 CYM E 1 2.504 2.639 -5.964 1.00 0.00 H -HETATM 171 H2 CYM E 1 3.436 3.000 -4.700 1.00 0.00 H -HETATM 172 H3 CYM E 1 2.219 2.054 -4.553 1.00 0.00 H -HETATM 173 CA CYM E 1 1.433 4.006 -4.938 1.00 0.00 C -HETATM 174 HA CYM E 1 1.990 4.785 -5.345 1.00 0.00 H -HETATM 175 CB CYM E 1 0.355 3.613 -5.946 1.00 0.00 C -HETATM 176 HB2 CYM E 1 -0.468 3.045 -5.504 1.00 0.00 H -HETATM 177 HB3 CYM E 1 -0.219 4.476 -6.218 1.00 0.00 H -HETATM 178 SG CYM E 1 1.069 2.761 -7.427 1.00 0.00 S -HETATM 179 C CYM E 1 0.867 4.355 -3.570 1.00 0.00 C -HETATM 180 O CYM E 1 0.312 5.422 -3.495 1.00 0.00 O -ATOM 181 N ALA E 2 1.045 3.620 -2.501 1.00 0.00 N -ATOM 182 H ALA E 2 1.537 2.789 -2.495 1.00 0.00 H -ATOM 183 CA ALA E 2 0.322 3.835 -1.240 1.00 0.00 C -ATOM 184 HA ALA E 2 0.230 4.936 -1.098 1.00 0.00 H -ATOM 185 CB ALA E 2 -1.111 3.236 -1.233 1.00 0.00 C -ATOM 186 HB1 ALA E 2 -1.024 2.168 -1.449 1.00 0.00 H -ATOM 187 HB2 ALA E 2 -1.542 3.347 -0.253 1.00 0.00 H -ATOM 188 HB3 ALA E 2 -1.773 3.590 -1.944 1.00 0.00 H -ATOM 189 C ALA E 2 1.337 3.211 -0.138 1.00 0.00 C -ATOM 190 O ALA E 2 1.562 3.774 0.914 1.00 0.00 O -HETATM 191 N CYM E 3 2.067 2.200 -0.488 1.00 0.00 N -HETATM 192 H CYM E 3 3.024 2.136 -0.205 1.00 0.00 H -HETATM 193 CA CYM E 3 1.515 0.820 -0.470 1.00 0.00 C -HETATM 194 HA CYM E 3 0.448 0.878 -0.534 1.00 0.00 H -HETATM 195 CB CYM E 3 1.800 0.043 -1.772 1.00 0.00 C -HETATM 196 HB2 CYM E 3 2.854 -0.174 -1.829 1.00 0.00 H -HETATM 197 HB3 CYM E 3 1.129 -0.805 -1.840 1.00 0.00 H -HETATM 198 SG CYM E 3 1.395 0.734 -3.438 1.00 0.00 S -HETATM 199 C CYM E 3 1.790 -0.155 0.703 1.00 0.00 C -HETATM 200 O CYM E 3 2.557 -1.155 0.569 1.00 0.00 O -HETATM 201 OXT CYM E 3 1.347 0.087 1.851 1.00 0.00 O +HETATM 169 N CYM E 1 3.242 -5.182 4.539 1.00 0.00 N +HETATM 170 H1 CYM E 1 3.242 -4.266 4.079 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.160 -5.239 5.580 1.00 0.00 H +HETATM 172 H3 CYM E 1 4.105 -5.630 4.438 1.00 0.00 H +HETATM 173 CA CYM E 1 2.133 -6.032 4.045 1.00 0.00 C +HETATM 174 HA CYM E 1 2.366 -6.655 3.162 1.00 0.00 H +HETATM 175 CB CYM E 1 1.808 -7.103 5.123 1.00 0.00 C +HETATM 176 HB2 CYM E 1 1.063 -7.704 4.655 1.00 0.00 H +HETATM 177 HB3 CYM E 1 2.693 -7.590 5.440 1.00 0.00 H +HETATM 178 SG CYM E 1 1.384 -6.275 6.626 1.00 0.00 S +HETATM 179 C CYM E 1 1.051 -5.251 3.433 1.00 0.00 C +HETATM 180 O CYM E 1 1.091 -5.032 2.208 1.00 0.00 O +ATOM 181 N ALA E 2 0.093 -4.833 4.277 1.00 0.00 N +ATOM 182 H ALA E 2 0.260 -5.120 5.234 1.00 0.00 H +ATOM 183 CA ALA E 2 -1.124 -4.086 3.979 1.00 0.00 C +ATOM 184 HA ALA E 2 -1.695 -4.652 3.275 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.866 -3.844 5.276 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -2.066 -4.802 5.719 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.246 -3.321 5.964 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -2.735 -3.283 5.032 1.00 0.00 H +ATOM 189 C ALA E 2 -0.803 -2.831 3.077 1.00 0.00 C +ATOM 190 O ALA E 2 -1.142 -2.859 1.856 1.00 0.00 O +HETATM 191 N CYM E 3 -0.082 -1.772 3.490 1.00 0.00 N +HETATM 192 H CYM E 3 -0.005 -0.902 2.920 1.00 0.00 H +HETATM 193 CA CYM E 3 0.481 -1.286 4.758 1.00 0.00 C +HETATM 194 HA CYM E 3 -0.241 -1.405 5.592 1.00 0.00 H +HETATM 195 CB CYM E 3 1.820 -1.906 5.118 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.368 -1.390 5.987 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.489 -2.840 5.536 1.00 0.00 H +HETATM 198 SG CYM E 3 3.087 -2.118 3.722 1.00 0.00 S +HETATM 199 C CYM E 3 0.747 0.290 4.712 1.00 0.00 C +HETATM 200 O CYM E 3 0.481 0.847 3.594 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.260 0.893 5.670 1.00 0.00 O TER 202 CYM E 3 -ATOM 203 N GLU F 1 2.274 2.298 3.184 1.00 0.00 N -ATOM 204 H GLU F 1 2.127 3.126 2.572 1.00 0.00 H -ATOM 205 H2 GLU F 1 2.073 2.757 4.019 1.00 0.00 H -ATOM 206 H3 GLU F 1 1.572 1.586 2.959 1.00 0.00 H -ATOM 207 CA GLU F 1 3.578 1.559 3.053 1.00 0.00 C -ATOM 208 HA GLU F 1 3.646 1.001 2.203 1.00 0.00 H -ATOM 209 CB GLU F 1 4.840 2.518 3.202 1.00 0.00 C -ATOM 210 HB2 GLU F 1 5.105 2.887 4.126 1.00 0.00 H -ATOM 211 HB3 GLU F 1 5.699 1.963 2.924 1.00 0.00 H -ATOM 212 CG GLU F 1 4.763 3.789 2.278 1.00 0.00 C -ATOM 213 HG2 GLU F 1 3.772 4.248 2.237 1.00 0.00 H -ATOM 214 HG3 GLU F 1 5.532 4.498 2.644 1.00 0.00 H -ATOM 215 CD GLU F 1 5.014 3.610 0.806 1.00 0.00 C -ATOM 216 OE1 GLU F 1 4.795 2.485 0.339 1.00 0.00 O -ATOM 217 OE2 GLU F 1 5.437 4.656 0.018 1.00 0.00 O -ATOM 218 HE2 GLU F 1 5.277 4.421 -0.888 1.00 0.00 H -ATOM 219 C GLU F 1 3.883 0.376 4.024 1.00 0.00 C -ATOM 220 O GLU F 1 4.329 0.498 5.166 1.00 0.00 O -ATOM 221 N ALA F 2 3.634 -0.807 3.461 1.00 0.00 N -ATOM 222 H ALA F 2 2.899 -0.891 2.789 1.00 0.00 H -ATOM 223 CA ALA F 2 3.955 -2.163 3.922 1.00 0.00 C -ATOM 224 HA ALA F 2 4.615 -2.525 3.056 1.00 0.00 H -ATOM 225 CB ALA F 2 4.687 -2.239 5.285 1.00 0.00 C -ATOM 226 HB1 ALA F 2 5.568 -1.741 5.260 1.00 0.00 H -ATOM 227 HB2 ALA F 2 4.178 -1.584 6.087 1.00 0.00 H -ATOM 228 HB3 ALA F 2 4.735 -3.254 5.675 1.00 0.00 H -ATOM 229 C ALA F 2 2.555 -2.936 4.031 1.00 0.00 C -ATOM 230 O ALA F 2 1.711 -2.504 4.876 1.00 0.00 O -ATOM 231 N GLU F 3 2.407 -4.142 3.419 1.00 0.00 N -ATOM 232 H GLU F 3 1.390 -4.537 3.421 1.00 0.00 H -ATOM 233 CA GLU F 3 3.231 -4.805 2.509 1.00 0.00 C -ATOM 234 HA GLU F 3 3.762 -4.032 1.970 1.00 0.00 H -ATOM 235 CB GLU F 3 4.184 -5.672 3.382 1.00 0.00 C -ATOM 236 HB2 GLU F 3 4.616 -5.035 4.210 1.00 0.00 H -ATOM 237 HB3 GLU F 3 3.681 -6.377 3.969 1.00 0.00 H -ATOM 238 CG GLU F 3 5.302 -6.317 2.531 1.00 0.00 C -ATOM 239 HG2 GLU F 3 5.965 -6.889 3.166 1.00 0.00 H -ATOM 240 HG3 GLU F 3 4.869 -7.120 2.036 1.00 0.00 H -ATOM 241 CD GLU F 3 6.192 -5.399 1.755 1.00 0.00 C -ATOM 242 OE1 GLU F 3 6.574 -5.572 0.596 1.00 0.00 O -ATOM 243 OE2 GLU F 3 6.587 -4.323 2.447 1.00 0.00 O -ATOM 244 HE2 GLU F 3 7.254 -3.752 2.054 1.00 0.00 H -ATOM 245 C GLU F 3 2.431 -5.715 1.512 1.00 0.00 C -ATOM 246 O GLU F 3 1.508 -6.464 1.967 1.00 0.00 O -ATOM 247 OXT GLU F 3 2.554 -5.603 0.310 1.00 0.00 O +ATOM 203 N GLU F 1 1.796 -2.593 1.120 1.00 0.00 N +ATOM 204 H GLU F 1 2.091 -2.524 2.096 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.985 -3.590 0.858 1.00 0.00 H +ATOM 206 H3 GLU F 1 0.800 -2.542 1.147 1.00 0.00 H +ATOM 207 CA GLU F 1 2.337 -1.602 0.219 1.00 0.00 C +ATOM 208 HA GLU F 1 1.906 -1.857 -0.745 1.00 0.00 H +ATOM 209 CB GLU F 1 1.916 -0.184 0.537 1.00 0.00 C +ATOM 210 HB2 GLU F 1 0.898 -0.206 0.983 1.00 0.00 H +ATOM 211 HB3 GLU F 1 2.625 0.309 1.294 1.00 0.00 H +ATOM 212 CG GLU F 1 1.948 0.656 -0.738 1.00 0.00 C +ATOM 213 HG2 GLU F 1 1.895 0.015 -1.658 1.00 0.00 H +ATOM 214 HG3 GLU F 1 1.136 1.390 -0.875 1.00 0.00 H +ATOM 215 CD GLU F 1 3.167 1.577 -0.746 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.090 1.453 -1.562 1.00 0.00 O +ATOM 217 OE2 GLU F 1 3.162 2.488 0.255 1.00 0.00 O +ATOM 218 HE2 GLU F 1 3.832 3.124 0.182 1.00 0.00 H +ATOM 219 C GLU F 1 3.854 -1.643 -0.145 1.00 0.00 C +ATOM 220 O GLU F 1 4.210 -1.457 -1.312 1.00 0.00 O +ATOM 221 N ALA F 2 4.699 -2.064 0.827 1.00 0.00 N +ATOM 222 H ALA F 2 4.341 -2.255 1.745 1.00 0.00 H +ATOM 223 CA ALA F 2 6.060 -2.576 0.566 1.00 0.00 C +ATOM 224 HA ALA F 2 6.461 -2.043 -0.338 1.00 0.00 H +ATOM 225 CB ALA F 2 6.895 -2.373 1.799 1.00 0.00 C +ATOM 226 HB1 ALA F 2 6.567 -2.957 2.627 1.00 0.00 H +ATOM 227 HB2 ALA F 2 7.913 -2.532 1.624 1.00 0.00 H +ATOM 228 HB3 ALA F 2 6.671 -1.364 2.092 1.00 0.00 H +ATOM 229 C ALA F 2 6.102 -4.123 0.152 1.00 0.00 C +ATOM 230 O ALA F 2 7.108 -4.765 0.477 1.00 0.00 O +ATOM 231 N GLU F 3 5.065 -4.598 -0.465 1.00 0.00 N +ATOM 232 H GLU F 3 4.425 -3.917 -0.856 1.00 0.00 H +ATOM 233 CA GLU F 3 4.494 -5.931 -0.399 1.00 0.00 C +ATOM 234 HA GLU F 3 4.968 -6.574 -1.152 1.00 0.00 H +ATOM 235 CB GLU F 3 4.755 -6.556 0.979 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.841 -6.803 1.125 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.448 -5.853 1.735 1.00 0.00 H +ATOM 238 CG GLU F 3 3.952 -7.852 1.247 1.00 0.00 C +ATOM 239 HG2 GLU F 3 2.904 -7.661 1.106 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.199 -8.596 0.492 1.00 0.00 H +ATOM 241 CD GLU F 3 4.302 -8.538 2.568 1.00 0.00 C +ATOM 242 OE1 GLU F 3 4.190 -9.723 2.745 1.00 0.00 O +ATOM 243 OE2 GLU F 3 4.790 -7.655 3.540 1.00 0.00 O +ATOM 244 HE2 GLU F 3 4.607 -6.738 3.350 1.00 0.00 H +ATOM 245 C GLU F 3 2.946 -5.867 -0.721 1.00 0.00 C +ATOM 246 O GLU F 3 2.409 -6.838 -1.318 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.360 -4.716 -0.598 1.00 0.00 O TER 248 GLU F 3 -ATOM 249 N ALA G 1 2.757 -3.489 -1.275 1.00 0.00 N -ATOM 250 H ALA G 1 2.976 -4.394 -0.931 1.00 0.00 H -ATOM 251 H2 ALA G 1 1.965 -3.569 -1.709 1.00 0.00 H -ATOM 252 H3 ALA G 1 2.476 -2.877 -0.482 1.00 0.00 H -ATOM 253 CA ALA G 1 3.991 -2.888 -1.894 1.00 0.00 C -ATOM 254 HA ALA G 1 4.177 -1.944 -1.415 1.00 0.00 H -ATOM 255 CB ALA G 1 5.238 -3.738 -1.703 1.00 0.00 C -ATOM 256 HB1 ALA G 1 6.060 -3.309 -2.316 1.00 0.00 H -ATOM 257 HB2 ALA G 1 5.387 -3.863 -0.659 1.00 0.00 H -ATOM 258 HB3 ALA G 1 5.168 -4.748 -2.133 1.00 0.00 H -ATOM 259 C ALA G 1 3.789 -2.623 -3.397 1.00 0.00 C -ATOM 260 O ALA G 1 3.255 -3.461 -4.098 1.00 0.00 O -ATOM 261 N ALA G 2 4.164 -1.453 -3.678 1.00 0.00 N -ATOM 262 H ALA G 2 4.446 -0.830 -2.918 1.00 0.00 H -ATOM 263 CA ALA G 2 4.610 -0.960 -4.956 1.00 0.00 C -ATOM 264 HA ALA G 2 5.096 -1.684 -5.476 1.00 0.00 H -ATOM 265 CB ALA G 2 3.388 -0.625 -5.857 1.00 0.00 C -ATOM 266 HB1 ALA G 2 2.992 0.398 -5.680 1.00 0.00 H -ATOM 267 HB2 ALA G 2 3.740 -0.460 -6.896 1.00 0.00 H -ATOM 268 HB3 ALA G 2 2.661 -1.456 -5.997 1.00 0.00 H -ATOM 269 C ALA G 2 5.532 0.322 -4.605 1.00 0.00 C -ATOM 270 O ALA G 2 5.144 1.397 -4.801 1.00 0.00 O -HETATM 271 N LYN G 3 6.557 -0.005 -3.902 1.00 0.00 N -HETATM 272 H LYN G 3 6.704 -0.992 -3.665 1.00 0.00 H -HETATM 273 CA LYN G 3 7.584 0.830 -3.503 1.00 0.00 C -HETATM 274 HA LYN G 3 7.837 1.562 -4.239 1.00 0.00 H -HETATM 275 CB LYN G 3 7.382 1.615 -2.211 1.00 0.00 C -HETATM 276 HB2 LYN G 3 6.533 2.287 -2.215 1.00 0.00 H -HETATM 277 HB3 LYN G 3 8.157 2.351 -2.144 1.00 0.00 H -HETATM 278 CG LYN G 3 7.324 0.824 -0.891 1.00 0.00 C -HETATM 279 HG2 LYN G 3 7.265 1.668 -0.203 1.00 0.00 H -HETATM 280 HG3 LYN G 3 8.319 0.449 -0.770 1.00 0.00 H -HETATM 281 CD LYN G 3 6.163 -0.288 -0.858 1.00 0.00 C -HETATM 282 HD2 LYN G 3 6.358 -1.201 -1.473 1.00 0.00 H -HETATM 283 HD3 LYN G 3 5.361 0.155 -1.349 1.00 0.00 H -HETATM 284 CE LYN G 3 5.872 -0.761 0.582 1.00 0.00 C -HETATM 285 HE2 LYN G 3 5.065 -1.517 0.428 1.00 0.00 H -HETATM 286 HE3 LYN G 3 5.698 0.091 1.277 1.00 0.00 H -HETATM 287 NZ LYN G 3 6.992 -1.415 1.338 1.00 0.00 N -HETATM 288 HZ2 LYN G 3 7.673 -1.804 0.690 1.00 0.00 H -HETATM 289 HZ3 LYN G 3 6.731 -2.270 1.796 1.00 0.00 H -HETATM 290 C LYN G 3 8.853 -0.166 -3.235 1.00 0.00 C -HETATM 291 O LYN G 3 8.626 -1.309 -2.961 1.00 0.00 O -HETATM 292 OXT LYN G 3 10.012 0.379 -3.573 1.00 0.00 O +ATOM 249 N ALA G 1 3.367 0.843 3.790 1.00 0.00 N +ATOM 250 H ALA G 1 3.109 0.976 4.761 1.00 0.00 H +ATOM 251 H2 ALA G 1 3.754 -0.095 3.720 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.455 0.775 3.397 1.00 0.00 H +ATOM 253 CA ALA G 1 4.253 1.954 3.276 1.00 0.00 C +ATOM 254 HA ALA G 1 3.777 2.554 2.524 1.00 0.00 H +ATOM 255 CB ALA G 1 4.384 2.980 4.413 1.00 0.00 C +ATOM 256 HB1 ALA G 1 4.953 2.626 5.259 1.00 0.00 H +ATOM 257 HB2 ALA G 1 4.956 3.854 4.076 1.00 0.00 H +ATOM 258 HB3 ALA G 1 3.429 3.261 4.784 1.00 0.00 H +ATOM 259 C ALA G 1 5.579 1.518 2.572 1.00 0.00 C +ATOM 260 O ALA G 1 6.440 0.982 3.219 1.00 0.00 O +ATOM 261 N ALA G 2 5.769 1.968 1.420 1.00 0.00 N +ATOM 262 H ALA G 2 5.009 2.566 1.119 1.00 0.00 H +ATOM 263 CA ALA G 2 7.006 2.043 0.615 1.00 0.00 C +ATOM 264 HA ALA G 2 7.880 2.128 1.349 1.00 0.00 H +ATOM 265 CB ALA G 2 7.232 0.791 -0.262 1.00 0.00 C +ATOM 266 HB1 ALA G 2 6.345 0.572 -0.844 1.00 0.00 H +ATOM 267 HB2 ALA G 2 8.085 0.937 -0.926 1.00 0.00 H +ATOM 268 HB3 ALA G 2 7.445 -0.038 0.356 1.00 0.00 H +ATOM 269 C ALA G 2 6.859 3.371 -0.080 1.00 0.00 C +ATOM 270 O ALA G 2 7.306 4.297 0.534 1.00 0.00 O +HETATM 271 N LYN G 3 6.275 3.415 -1.310 1.00 0.00 N +HETATM 272 H LYN G 3 5.829 2.498 -1.546 1.00 0.00 H +HETATM 273 CA LYN G 3 5.766 4.550 -2.081 1.00 0.00 C +HETATM 274 HA LYN G 3 5.236 4.099 -2.896 1.00 0.00 H +HETATM 275 CB LYN G 3 4.790 5.200 -1.100 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.396 5.656 -0.347 1.00 0.00 H +HETATM 277 HB3 LYN G 3 4.224 4.396 -0.613 1.00 0.00 H +HETATM 278 CG LYN G 3 3.812 6.193 -1.778 1.00 0.00 C +HETATM 279 HG2 LYN G 3 3.486 5.788 -2.712 1.00 0.00 H +HETATM 280 HG3 LYN G 3 4.303 7.148 -1.935 1.00 0.00 H +HETATM 281 CD LYN G 3 2.497 6.337 -0.916 1.00 0.00 C +HETATM 282 HD2 LYN G 3 1.827 5.484 -0.966 1.00 0.00 H +HETATM 283 HD3 LYN G 3 1.940 7.087 -1.451 1.00 0.00 H +HETATM 284 CE LYN G 3 2.533 6.666 0.576 1.00 0.00 C +HETATM 285 HE2 LYN G 3 1.598 6.982 0.967 1.00 0.00 H +HETATM 286 HE3 LYN G 3 3.271 7.443 0.646 1.00 0.00 H +HETATM 287 NZ LYN G 3 3.105 5.633 1.370 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 4.075 5.637 1.075 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 2.663 4.757 1.109 1.00 0.00 H +HETATM 290 C LYN G 3 6.821 5.463 -2.820 1.00 0.00 C +HETATM 291 O LYN G 3 7.339 4.960 -3.874 1.00 0.00 O +HETATM 292 OXT LYN G 3 6.994 6.608 -2.357 1.00 0.00 O TER 293 LYN G 3 ENDMDL MODEL 3 -HETATM 1 H1 ACE A 1 -5.497 -2.850 -3.922 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -5.769 -1.927 -4.498 1.00 0.00 C -HETATM 3 H2 ACE A 1 -6.917 -1.990 -4.679 1.00 0.00 H -HETATM 4 H3 ACE A 1 -5.256 -1.703 -5.438 1.00 0.00 H -HETATM 5 C ACE A 1 -5.748 -0.752 -3.559 1.00 0.00 C -HETATM 6 O ACE A 1 -6.491 -0.841 -2.587 1.00 0.00 O -ATOM 7 N CYS A 2 -4.736 0.151 -3.788 1.00 0.00 N -ATOM 8 H CYS A 2 -4.213 0.093 -4.650 1.00 0.00 H -ATOM 9 CA CYS A 2 -4.608 1.467 -3.091 1.00 0.00 C -ATOM 10 HA CYS A 2 -4.516 1.331 -2.001 1.00 0.00 H -ATOM 11 CB CYS A 2 -3.301 2.108 -3.649 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -2.511 1.343 -3.612 1.00 0.00 H -ATOM 13 HB3 CYS A 2 -2.969 2.854 -2.959 1.00 0.00 H -ATOM 14 SG CYS A 2 -3.403 2.856 -5.336 1.00 0.00 S -ATOM 15 C CYS A 2 -5.772 2.417 -3.433 1.00 0.00 C -ATOM 16 O CYS A 2 -6.618 2.105 -4.296 1.00 0.00 O -HETATM 17 N NME A 3 -5.956 3.495 -2.715 1.00 0.00 N -HETATM 18 H NME A 3 -6.826 3.988 -2.823 1.00 0.00 H -HETATM 19 C NME A 3 -5.048 4.143 -1.709 1.00 0.00 C -HETATM 20 H1 NME A 3 -5.554 4.860 -1.104 1.00 0.00 H -HETATM 21 H2 NME A 3 -4.672 3.357 -1.027 1.00 0.00 H -HETATM 22 H3 NME A 3 -4.284 4.604 -2.330 1.00 0.00 H +HETATM 1 H1 ACE A 1 -9.937 0.232 2.581 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -9.014 0.215 3.134 1.00 0.00 C +HETATM 3 H2 ACE A 1 -8.755 -0.859 3.389 1.00 0.00 H +HETATM 4 H3 ACE A 1 -9.077 0.846 4.002 1.00 0.00 H +HETATM 5 C ACE A 1 -7.895 0.762 2.244 1.00 0.00 C +HETATM 6 O ACE A 1 -7.869 0.493 1.049 1.00 0.00 O +ATOM 7 N CYS A 2 -7.016 1.533 2.875 1.00 0.00 N +ATOM 8 H CYS A 2 -7.134 1.681 3.874 1.00 0.00 H +ATOM 9 CA CYS A 2 -5.877 2.294 2.271 1.00 0.00 C +ATOM 10 HA CYS A 2 -5.462 1.712 1.483 1.00 0.00 H +ATOM 11 CB CYS A 2 -6.288 3.652 1.548 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -7.009 3.338 0.816 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -6.741 4.265 2.291 1.00 0.00 H +ATOM 14 SG CYS A 2 -4.914 4.549 0.674 1.00 0.00 S +ATOM 15 C CYS A 2 -4.850 2.554 3.486 1.00 0.00 C +ATOM 16 O CYS A 2 -5.259 2.854 4.571 1.00 0.00 O +HETATM 17 N NME A 3 -3.537 2.288 3.117 1.00 0.00 N +HETATM 18 H NME A 3 -3.241 2.081 2.186 1.00 0.00 H +HETATM 19 C NME A 3 -2.473 2.131 4.113 1.00 0.00 C +HETATM 20 H1 NME A 3 -2.221 3.064 4.546 1.00 0.00 H +HETATM 21 H2 NME A 3 -2.732 1.559 4.927 1.00 0.00 H +HETATM 22 H3 NME A 3 -1.623 1.735 3.558 1.00 0.00 H TER 23 NME A 3 -HETATM 24 SG MTB B 1 -3.215 1.249 -6.566 1.00 0.00 S -HETATM 25 CB MTB B 1 -4.895 0.979 -7.141 1.00 0.00 C -HETATM 26 HB1 MTB B 1 -5.245 1.880 -7.634 1.00 0.00 H -HETATM 27 HB2 MTB B 1 -5.419 0.790 -6.113 1.00 0.00 H -HETATM 28 HB3 MTB B 1 -5.093 0.133 -7.792 1.00 0.00 H +HETATM 24 SG MTB B 1 -4.747 3.342 -0.885 1.00 0.00 S +HETATM 25 CB MTB B 1 -5.889 3.952 -2.047 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.617 3.469 -2.988 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -5.805 5.070 -2.115 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -6.896 3.634 -1.910 1.00 0.00 H TER 29 MTB B 1 -HETATM 30 N NLE C 1 -6.468 -2.799 -0.514 1.00 0.00 N -HETATM 31 H1 NLE C 1 -5.961 -3.674 -0.726 1.00 0.00 H -HETATM 32 H2 NLE C 1 -7.419 -3.077 -0.237 1.00 0.00 H -HETATM 33 H3 NLE C 1 -6.397 -2.211 -1.411 1.00 0.00 H -HETATM 34 CA NLE C 1 -5.792 -2.075 0.604 1.00 0.00 C -HETATM 35 HA NLE C 1 -4.758 -1.963 0.369 1.00 0.00 H -HETATM 36 CB NLE C 1 -6.281 -0.622 0.783 1.00 0.00 C -HETATM 37 HB2 NLE C 1 -5.793 -0.305 1.685 1.00 0.00 H -HETATM 38 HB3 NLE C 1 -5.856 -0.091 -0.134 1.00 0.00 H -HETATM 39 CG NLE C 1 -7.787 -0.322 0.838 1.00 0.00 C -HETATM 40 HG2 NLE C 1 -8.258 -0.740 1.718 1.00 0.00 H -HETATM 41 HG3 NLE C 1 -8.326 -0.795 0.081 1.00 0.00 H -HETATM 42 CD NLE C 1 -8.022 1.173 0.855 1.00 0.00 C -HETATM 43 HD2 NLE C 1 -9.066 1.438 0.970 1.00 0.00 H -HETATM 44 HD3 NLE C 1 -7.487 1.566 1.709 1.00 0.00 H -HETATM 45 CE NLE C 1 -7.489 2.042 -0.311 1.00 0.00 C -HETATM 46 HE1 NLE C 1 -7.856 3.064 -0.283 1.00 0.00 H -HETATM 47 HE2 NLE C 1 -6.437 2.025 -0.345 1.00 0.00 H -HETATM 48 HE3 NLE C 1 -7.869 1.586 -1.208 1.00 0.00 H -HETATM 49 C NLE C 1 -5.699 -2.862 1.925 1.00 0.00 C -HETATM 50 O NLE C 1 -6.673 -3.055 2.616 1.00 0.00 O -HETATM 51 N NLE C 2 -4.483 -3.241 2.201 1.00 0.00 N -HETATM 52 H NLE C 2 -3.777 -3.368 1.472 1.00 0.00 H -HETATM 53 CA NLE C 2 -4.111 -3.866 3.516 1.00 0.00 C -HETATM 54 HA NLE C 2 -4.895 -4.552 3.744 1.00 0.00 H -HETATM 55 CB NLE C 2 -2.834 -4.657 3.350 1.00 0.00 C -HETATM 56 HB2 NLE C 2 -2.552 -5.078 4.333 1.00 0.00 H -HETATM 57 HB3 NLE C 2 -3.117 -5.460 2.655 1.00 0.00 H -HETATM 58 CG NLE C 2 -1.662 -3.791 2.831 1.00 0.00 C -HETATM 59 HG2 NLE C 2 -0.857 -3.507 3.602 1.00 0.00 H -HETATM 60 HG3 NLE C 2 -2.134 -2.900 2.316 1.00 0.00 H -HETATM 61 CD NLE C 2 -0.916 -4.484 1.721 1.00 0.00 C -HETATM 62 HD2 NLE C 2 -0.375 -5.414 2.066 1.00 0.00 H -HETATM 63 HD3 NLE C 2 -1.582 -4.730 0.863 1.00 0.00 H -HETATM 64 CE NLE C 2 0.165 -3.519 1.198 1.00 0.00 C -HETATM 65 HE1 NLE C 2 0.635 -3.964 0.312 1.00 0.00 H -HETATM 66 HE2 NLE C 2 -0.252 -2.568 0.926 1.00 0.00 H -HETATM 67 HE3 NLE C 2 0.876 -3.410 1.982 1.00 0.00 H -HETATM 68 C NLE C 2 -4.166 -2.886 4.725 1.00 0.00 C -HETATM 69 O NLE C 2 -4.628 -3.347 5.757 1.00 0.00 O -HETATM 70 N NLE C 3 -3.834 -1.614 4.714 1.00 0.00 N -HETATM 71 H NLE C 3 -4.208 -1.191 5.561 1.00 0.00 H -HETATM 72 CA NLE C 3 -2.564 -0.977 4.351 1.00 0.00 C -HETATM 73 HA NLE C 3 -1.777 -1.747 4.317 1.00 0.00 H -HETATM 74 CB NLE C 3 -2.711 -0.230 2.974 1.00 0.00 C -HETATM 75 HB2 NLE C 3 -1.678 -0.040 2.541 1.00 0.00 H -HETATM 76 HB3 NLE C 3 -3.232 -0.740 2.207 1.00 0.00 H -HETATM 77 CG NLE C 3 -3.514 1.142 3.054 1.00 0.00 C -HETATM 78 HG2 NLE C 3 -3.240 1.627 4.006 1.00 0.00 H -HETATM 79 HG3 NLE C 3 -4.545 0.873 3.070 1.00 0.00 H -HETATM 80 CD NLE C 3 -3.194 1.953 1.828 1.00 0.00 C -HETATM 81 HD2 NLE C 3 -2.150 2.058 1.709 1.00 0.00 H -HETATM 82 HD3 NLE C 3 -3.546 1.348 0.978 1.00 0.00 H -HETATM 83 CE NLE C 3 -3.756 3.368 1.825 1.00 0.00 C -HETATM 84 HE1 NLE C 3 -4.825 3.232 1.798 1.00 0.00 H -HETATM 85 HE2 NLE C 3 -3.399 3.956 2.719 1.00 0.00 H -HETATM 86 HE3 NLE C 3 -3.456 3.696 0.869 1.00 0.00 H -HETATM 87 C NLE C 3 -2.227 0.053 5.455 1.00 0.00 C -HETATM 88 O NLE C 3 -3.004 0.271 6.345 1.00 0.00 O -HETATM 89 N NLE C 4 -1.107 0.719 5.219 1.00 0.00 N -HETATM 90 H NLE C 4 -0.518 0.423 4.500 1.00 0.00 H -HETATM 91 CA NLE C 4 -0.971 2.185 5.475 1.00 0.00 C -HETATM 92 HA NLE C 4 -1.981 2.382 5.819 1.00 0.00 H -HETATM 93 CB NLE C 4 0.003 2.455 6.618 1.00 0.00 C -HETATM 94 HB2 NLE C 4 0.128 3.527 6.793 1.00 0.00 H -HETATM 95 HB3 NLE C 4 -0.319 1.879 7.496 1.00 0.00 H -HETATM 96 CG NLE C 4 1.453 1.958 6.246 1.00 0.00 C -HETATM 97 HG2 NLE C 4 1.615 2.285 5.272 1.00 0.00 H -HETATM 98 HG3 NLE C 4 1.378 0.863 6.269 1.00 0.00 H -HETATM 99 CD NLE C 4 2.540 2.425 7.118 1.00 0.00 C -HETATM 100 HD2 NLE C 4 3.503 2.339 6.661 1.00 0.00 H -HETATM 101 HD3 NLE C 4 2.476 3.530 7.301 1.00 0.00 H -HETATM 102 CE NLE C 4 2.475 1.575 8.399 1.00 0.00 C -HETATM 103 HE1 NLE C 4 3.166 1.962 9.153 1.00 0.00 H -HETATM 104 HE2 NLE C 4 1.466 1.555 8.725 1.00 0.00 H -HETATM 105 HE3 NLE C 4 2.775 0.539 8.134 1.00 0.00 H -HETATM 106 C NLE C 4 -0.642 2.873 4.160 1.00 0.00 C -HETATM 107 O NLE C 4 -0.289 2.218 3.209 1.00 0.00 O -HETATM 108 N NLE C 5 -0.656 4.189 4.237 1.00 0.00 N -HETATM 109 H NLE C 5 -0.814 4.585 5.143 1.00 0.00 H -HETATM 110 CA NLE C 5 0.164 4.968 3.331 1.00 0.00 C -HETATM 111 HA NLE C 5 0.738 4.387 2.614 1.00 0.00 H -HETATM 112 CB NLE C 5 -0.786 5.917 2.632 1.00 0.00 C -HETATM 113 HB2 NLE C 5 -1.399 5.220 1.980 1.00 0.00 H -HETATM 114 HB3 NLE C 5 -1.370 6.434 3.390 1.00 0.00 H -HETATM 115 CG NLE C 5 -0.144 7.022 1.835 1.00 0.00 C -HETATM 116 HG2 NLE C 5 0.495 6.622 1.058 1.00 0.00 H -HETATM 117 HG3 NLE C 5 0.453 7.624 2.552 1.00 0.00 H -HETATM 118 CD NLE C 5 -1.107 8.024 1.198 1.00 0.00 C -HETATM 119 HD2 NLE C 5 -1.504 8.633 1.947 1.00 0.00 H -HETATM 120 HD3 NLE C 5 -0.570 8.711 0.656 1.00 0.00 H -HETATM 121 CE NLE C 5 -2.270 7.430 0.421 1.00 0.00 C -HETATM 122 HE1 NLE C 5 -3.104 7.222 1.127 1.00 0.00 H -HETATM 123 HE2 NLE C 5 -2.702 8.024 -0.436 1.00 0.00 H -HETATM 124 HE3 NLE C 5 -1.964 6.495 -0.139 1.00 0.00 H -HETATM 125 C NLE C 5 1.303 5.596 4.217 1.00 0.00 C -HETATM 126 O NLE C 5 1.159 6.659 4.889 1.00 0.00 O -HETATM 127 OXT NLE C 5 2.354 4.880 4.207 1.00 0.00 O +HETATM 30 N NLE C 1 -6.602 -1.340 -0.833 1.00 0.00 N +HETATM 31 H1 NLE C 1 -7.274 -0.962 -0.160 1.00 0.00 H +HETATM 32 H2 NLE C 1 -6.917 -1.244 -1.840 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.522 -2.359 -0.815 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.331 -0.535 -0.585 1.00 0.00 C +HETATM 35 HA NLE C 1 -5.571 0.393 -0.109 1.00 0.00 H +HETATM 36 CB NLE C 1 -4.420 -1.266 0.399 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -3.882 -2.018 -0.215 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -3.658 -0.608 0.755 1.00 0.00 H +HETATM 39 CG NLE C 1 -5.178 -1.863 1.624 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -5.580 -2.737 1.263 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -5.937 -1.187 1.871 1.00 0.00 H +HETATM 42 CD NLE C 1 -4.231 -2.162 2.815 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -4.816 -2.727 3.502 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -3.349 -2.739 2.549 1.00 0.00 H +HETATM 45 CE NLE C 1 -3.777 -0.876 3.474 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -4.620 -0.221 3.708 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -3.241 -1.126 4.401 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -2.948 -0.387 2.951 1.00 0.00 H +HETATM 49 C NLE C 1 -4.725 0.076 -1.873 1.00 0.00 C +HETATM 50 O NLE C 1 -5.595 0.397 -2.667 1.00 0.00 O +HETATM 51 N NLE C 2 -3.440 0.433 -2.104 1.00 0.00 N +HETATM 52 H NLE C 2 -3.361 0.974 -2.934 1.00 0.00 H +HETATM 53 CA NLE C 2 -2.081 0.004 -1.606 1.00 0.00 C +HETATM 54 HA NLE C 2 -2.130 -0.982 -1.166 1.00 0.00 H +HETATM 55 CB NLE C 2 -1.114 0.023 -2.809 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -0.656 0.981 -2.977 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -0.299 -0.695 -2.595 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.771 -0.400 -4.098 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -1.016 -0.438 -4.829 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.436 0.377 -4.455 1.00 0.00 H +HETATM 61 CD NLE C 2 -2.278 -1.883 -4.024 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -1.456 -2.553 -3.817 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -3.063 -2.028 -3.252 1.00 0.00 H +HETATM 64 CE NLE C 2 -3.018 -2.261 -5.334 1.00 0.00 C +HETATM 65 HE1 NLE C 2 -2.920 -3.354 -5.486 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -4.032 -1.867 -5.381 1.00 0.00 H +HETATM 67 HE3 NLE C 2 -2.453 -1.826 -6.135 1.00 0.00 H +HETATM 68 C NLE C 2 -1.623 0.927 -0.444 1.00 0.00 C +HETATM 69 O NLE C 2 -1.471 0.477 0.685 1.00 0.00 O +HETATM 70 N NLE C 3 -1.692 2.259 -0.722 1.00 0.00 N +HETATM 71 H NLE C 3 -2.054 2.450 -1.650 1.00 0.00 H +HETATM 72 CA NLE C 3 -1.280 3.413 0.074 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.151 3.636 0.609 1.00 0.00 H +HETATM 74 CB NLE C 3 -0.010 3.239 1.018 1.00 0.00 C +HETATM 75 HB2 NLE C 3 0.165 2.306 1.583 1.00 0.00 H +HETATM 76 HB3 NLE C 3 0.768 3.416 0.342 1.00 0.00 H +HETATM 77 CG NLE C 3 0.144 4.420 2.003 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -0.872 4.679 2.332 1.00 0.00 H +HETATM 79 HG3 NLE C 3 0.546 5.259 1.526 1.00 0.00 H +HETATM 80 CD NLE C 3 1.017 3.950 3.149 1.00 0.00 C +HETATM 81 HD2 NLE C 3 0.571 3.167 3.713 1.00 0.00 H +HETATM 82 HD3 NLE C 3 1.945 3.585 2.795 1.00 0.00 H +HETATM 83 CE NLE C 3 1.345 5.182 4.017 1.00 0.00 C +HETATM 84 HE1 NLE C 3 1.352 4.932 5.107 1.00 0.00 H +HETATM 85 HE2 NLE C 3 2.180 5.752 3.722 1.00 0.00 H +HETATM 86 HE3 NLE C 3 0.577 5.913 3.993 1.00 0.00 H +HETATM 87 C NLE C 3 -0.953 4.564 -0.907 1.00 0.00 C +HETATM 88 O NLE C 3 -1.359 5.727 -0.697 1.00 0.00 O +HETATM 89 N NLE C 4 -0.423 4.122 -2.039 1.00 0.00 N +HETATM 90 H NLE C 4 -0.006 3.266 -2.058 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.776 4.709 -3.289 1.00 0.00 C +HETATM 92 HA NLE C 4 -0.965 5.746 -3.188 1.00 0.00 H +HETATM 93 CB NLE C 4 0.435 4.706 -4.268 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.193 5.326 -5.129 1.00 0.00 H +HETATM 95 HB3 NLE C 4 1.289 5.143 -3.716 1.00 0.00 H +HETATM 96 CG NLE C 4 0.837 3.359 -4.867 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.360 3.611 -5.797 1.00 0.00 H +HETATM 98 HG3 NLE C 4 -0.037 2.750 -4.991 1.00 0.00 H +HETATM 99 CD NLE C 4 1.784 2.597 -3.979 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.723 3.217 -3.806 1.00 0.00 H +HETATM 101 HD3 NLE C 4 1.276 2.393 -3.027 1.00 0.00 H +HETATM 102 CE NLE C 4 2.269 1.283 -4.618 1.00 0.00 C +HETATM 103 HE1 NLE C 4 2.603 1.469 -5.631 1.00 0.00 H +HETATM 104 HE2 NLE C 4 3.058 0.841 -4.013 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.500 0.551 -4.685 1.00 0.00 H +HETATM 106 C NLE C 4 -2.077 4.111 -3.831 1.00 0.00 C +HETATM 107 O NLE C 4 -2.385 2.941 -3.650 1.00 0.00 O +HETATM 108 N NLE C 5 -2.839 4.839 -4.609 1.00 0.00 N +HETATM 109 H NLE C 5 -3.502 4.243 -5.016 1.00 0.00 H +HETATM 110 CA NLE C 5 -3.599 5.958 -3.993 1.00 0.00 C +HETATM 111 HA NLE C 5 -3.662 5.760 -2.933 1.00 0.00 H +HETATM 112 CB NLE C 5 -2.883 7.289 -4.135 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -1.882 7.170 -4.665 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -3.452 7.860 -4.866 1.00 0.00 H +HETATM 115 CG NLE C 5 -2.511 8.075 -2.877 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -2.323 9.146 -3.099 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -1.558 7.744 -2.532 1.00 0.00 H +HETATM 118 CD NLE C 5 -3.515 7.949 -1.676 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -4.521 8.281 -1.959 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -3.571 6.932 -1.348 1.00 0.00 H +HETATM 121 CE NLE C 5 -2.998 8.775 -0.462 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -3.009 9.855 -0.656 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -3.625 8.676 0.419 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -1.998 8.347 -0.333 1.00 0.00 H +HETATM 125 C NLE C 5 -5.115 6.022 -4.345 1.00 0.00 C +HETATM 126 O NLE C 5 -5.757 6.934 -3.860 1.00 0.00 O +HETATM 127 OXT NLE C 5 -5.596 5.012 -4.873 1.00 0.00 O TER 128 NLE C 5 -HETATM 129 N XXX D 1 0.500 -2.804 -5.242 1.00 0.00 N -HETATM 130 H XXX D 1 0.838 -2.907 -4.275 1.00 0.00 H -HETATM 131 H2 XXX D 1 -0.153 -3.555 -5.342 1.00 0.00 H -HETATM 132 H3 XXX D 1 1.261 -2.832 -5.872 1.00 0.00 H -HETATM 133 CA XXX D 1 -0.240 -1.449 -5.397 1.00 0.00 C -HETATM 134 HA XXX D 1 0.303 -0.578 -5.132 1.00 0.00 H -HETATM 135 CB XXX D 1 -0.726 -1.201 -6.861 1.00 0.00 C -HETATM 136 HB2 XXX D 1 -0.463 -0.193 -7.056 1.00 0.00 H -HETATM 137 HB3 XXX D 1 -1.821 -1.203 -6.985 1.00 0.00 H -HETATM 138 CG XXX D 1 0.023 -1.991 -7.987 1.00 0.00 C -HETATM 139 OD1 XXX D 1 1.132 -2.528 -7.896 1.00 0.00 O -HETATM 140 OD2 XXX D 1 -0.592 -1.872 -9.204 1.00 0.00 O -HETATM 141 HD2 XXX D 1 -0.053 -2.191 -9.881 1.00 0.00 H -HETATM 142 C XXX D 1 -1.390 -1.383 -4.390 1.00 0.00 C -HETATM 143 O XXX D 1 -2.504 -1.696 -4.723 1.00 0.00 O -ATOM 144 N ALA D 2 -1.145 -0.874 -3.161 1.00 0.00 N -ATOM 145 H ALA D 2 -0.285 -0.424 -3.117 1.00 0.00 H -ATOM 146 CA ALA D 2 -1.436 -1.615 -1.908 1.00 0.00 C -ATOM 147 HA ALA D 2 -0.795 -1.038 -1.225 1.00 0.00 H -ATOM 148 CB ALA D 2 -2.865 -1.358 -1.433 1.00 0.00 C -ATOM 149 HB1 ALA D 2 -2.965 -0.275 -1.317 1.00 0.00 H -ATOM 150 HB2 ALA D 2 -3.601 -1.783 -2.107 1.00 0.00 H -ATOM 151 HB3 ALA D 2 -2.983 -1.752 -0.438 1.00 0.00 H -ATOM 152 C ALA D 2 -0.920 -3.041 -1.970 1.00 0.00 C -ATOM 153 O ALA D 2 0.292 -3.172 -2.287 1.00 0.00 O -HETATM 154 N XXX D 3 -1.583 -4.142 -1.615 1.00 0.00 N -HETATM 155 H XXX D 3 -0.963 -4.910 -1.454 1.00 0.00 H -HETATM 156 CA XXX D 3 -2.769 -4.561 -2.322 1.00 0.00 C -HETATM 157 HA XXX D 3 -3.002 -3.809 -3.157 1.00 0.00 H -HETATM 158 CB XXX D 3 -2.622 -5.897 -2.984 1.00 0.00 C -HETATM 159 HB2 XXX D 3 -3.559 -6.411 -3.148 1.00 0.00 H -HETATM 160 HB3 XXX D 3 -2.030 -6.525 -2.322 1.00 0.00 H -HETATM 161 CG XXX D 3 -1.850 -5.745 -4.286 1.00 0.00 C -HETATM 162 OD1 XXX D 3 -2.359 -5.903 -5.363 1.00 0.00 O -HETATM 163 OD2 XXX D 3 -0.501 -5.455 -4.238 1.00 0.00 O -HETATM 164 HD1 XXX D 3 -0.153 -5.147 -5.087 1.00 0.00 H -HETATM 165 C XXX D 3 -4.092 -4.476 -1.452 1.00 0.00 C -HETATM 166 O XXX D 3 -5.207 -4.748 -1.897 1.00 0.00 O -HETATM 167 OXT XXX D 3 -3.985 -3.985 -0.324 1.00 0.00 O +HETATM 129 N XXX D 1 -0.648 -5.310 -3.764 1.00 0.00 N +HETATM 130 H XXX D 1 -0.798 -6.307 -3.522 1.00 0.00 H +HETATM 131 H2 XXX D 1 -1.574 -4.921 -3.866 1.00 0.00 H +HETATM 132 H3 XXX D 1 -0.164 -5.385 -4.620 1.00 0.00 H +HETATM 133 CA XXX D 1 0.246 -4.756 -2.643 1.00 0.00 C +HETATM 134 HA XXX D 1 0.752 -5.686 -2.174 1.00 0.00 H +HETATM 135 CB XXX D 1 1.396 -3.890 -3.326 1.00 0.00 C +HETATM 136 HB2 XXX D 1 2.424 -4.165 -2.982 1.00 0.00 H +HETATM 137 HB3 XXX D 1 1.191 -2.864 -2.999 1.00 0.00 H +HETATM 138 CG XXX D 1 1.436 -3.901 -4.819 1.00 0.00 C +HETATM 139 OD1 XXX D 1 1.450 -4.974 -5.523 1.00 0.00 O +HETATM 140 OD2 XXX D 1 1.401 -2.672 -5.384 1.00 0.00 O +HETATM 141 HD2 XXX D 1 1.163 -2.703 -6.343 1.00 0.00 H +HETATM 142 C XXX D 1 -0.420 -4.030 -1.449 1.00 0.00 C +HETATM 143 O XXX D 1 -0.530 -2.825 -1.423 1.00 0.00 O +ATOM 144 N ALA D 2 -0.927 -4.752 -0.458 1.00 0.00 N +ATOM 145 H ALA D 2 -1.144 -4.263 0.380 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.322 -6.151 -0.622 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.428 -6.765 -0.831 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.079 -6.685 0.595 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.936 -5.971 0.821 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -2.503 -7.665 0.336 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -1.450 -6.606 1.471 1.00 0.00 H +ATOM 152 C ALA D 2 -2.388 -6.218 -1.711 1.00 0.00 C +ATOM 153 O ALA D 2 -2.353 -7.098 -2.533 1.00 0.00 O +HETATM 154 N XXX D 3 -3.330 -5.236 -1.660 1.00 0.00 N +HETATM 155 H XXX D 3 -3.442 -4.670 -0.876 1.00 0.00 H +HETATM 156 CA XXX D 3 -4.438 -4.982 -2.612 1.00 0.00 C +HETATM 157 HA XXX D 3 -4.002 -4.212 -3.156 1.00 0.00 H +HETATM 158 CB XXX D 3 -4.886 -6.166 -3.533 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -5.918 -5.897 -3.834 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -4.934 -7.096 -2.922 1.00 0.00 H +HETATM 161 CG XXX D 3 -4.172 -6.346 -4.869 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.089 -5.815 -5.109 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -4.848 -7.071 -5.817 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -4.407 -7.226 -6.691 1.00 0.00 H +HETATM 165 C XXX D 3 -5.682 -4.214 -1.995 1.00 0.00 C +HETATM 166 O XXX D 3 -6.419 -3.447 -2.657 1.00 0.00 O +HETATM 167 OXT XXX D 3 -5.672 -4.107 -0.781 1.00 0.00 O TER 168 XXX D 3 -HETATM 169 N CYM E 1 2.154 2.605 -5.059 1.00 0.00 N -HETATM 170 H1 CYM E 1 2.224 2.444 -6.067 1.00 0.00 H -HETATM 171 H2 CYM E 1 3.062 2.590 -4.636 1.00 0.00 H -HETATM 172 H3 CYM E 1 1.684 1.767 -4.689 1.00 0.00 H -HETATM 173 CA CYM E 1 1.358 3.837 -4.985 1.00 0.00 C -HETATM 174 HA CYM E 1 2.028 4.639 -5.332 1.00 0.00 H -HETATM 175 CB CYM E 1 0.094 3.693 -5.927 1.00 0.00 C -HETATM 176 HB2 CYM E 1 -0.588 3.068 -5.427 1.00 0.00 H -HETATM 177 HB3 CYM E 1 -0.222 4.668 -6.184 1.00 0.00 H -HETATM 178 SG CYM E 1 0.744 2.818 -7.418 1.00 0.00 S -HETATM 179 C CYM E 1 0.827 4.222 -3.591 1.00 0.00 C -HETATM 180 O CYM E 1 0.310 5.338 -3.524 1.00 0.00 O -ATOM 181 N ALA E 2 0.962 3.405 -2.535 1.00 0.00 N -ATOM 182 H ALA E 2 1.423 2.532 -2.616 1.00 0.00 H -ATOM 183 CA ALA E 2 0.558 3.755 -1.168 1.00 0.00 C -ATOM 184 HA ALA E 2 0.593 4.802 -1.012 1.00 0.00 H -ATOM 185 CB ALA E 2 -0.929 3.537 -0.883 1.00 0.00 C -ATOM 186 HB1 ALA E 2 -1.208 2.464 -0.874 1.00 0.00 H -ATOM 187 HB2 ALA E 2 -1.009 3.822 0.128 1.00 0.00 H -ATOM 188 HB3 ALA E 2 -1.476 4.184 -1.541 1.00 0.00 H -ATOM 189 C ALA E 2 1.555 3.221 -0.109 1.00 0.00 C -ATOM 190 O ALA E 2 2.065 4.052 0.708 1.00 0.00 O -HETATM 191 N CYM E 3 2.082 2.031 -0.262 1.00 0.00 N -HETATM 192 H CYM E 3 3.016 2.049 0.006 1.00 0.00 H -HETATM 193 CA CYM E 3 1.506 0.673 -0.365 1.00 0.00 C -HETATM 194 HA CYM E 3 0.481 0.832 -0.449 1.00 0.00 H -HETATM 195 CB CYM E 3 1.947 -0.235 -1.554 1.00 0.00 C -HETATM 196 HB2 CYM E 3 3.047 -0.451 -1.440 1.00 0.00 H -HETATM 197 HB3 CYM E 3 1.567 -1.205 -1.489 1.00 0.00 H -HETATM 198 SG CYM E 3 1.603 0.406 -3.267 1.00 0.00 S -HETATM 199 C CYM E 3 1.716 -0.167 0.888 1.00 0.00 C -HETATM 200 O CYM E 3 2.450 -1.202 0.856 1.00 0.00 O -HETATM 201 OXT CYM E 3 1.181 0.115 1.980 1.00 0.00 O +HETATM 169 N CYM E 1 3.303 -5.066 4.615 1.00 0.00 N +HETATM 170 H1 CYM E 1 3.278 -4.096 4.322 1.00 0.00 H +HETATM 171 H2 CYM E 1 2.982 -5.075 5.559 1.00 0.00 H +HETATM 172 H3 CYM E 1 4.242 -5.472 4.516 1.00 0.00 H +HETATM 173 CA CYM E 1 2.342 -5.949 3.878 1.00 0.00 C +HETATM 174 HA CYM E 1 2.808 -6.297 2.955 1.00 0.00 H +HETATM 175 CB CYM E 1 1.914 -7.083 4.818 1.00 0.00 C +HETATM 176 HB2 CYM E 1 1.101 -7.776 4.479 1.00 0.00 H +HETATM 177 HB3 CYM E 1 2.781 -7.668 5.111 1.00 0.00 H +HETATM 178 SG CYM E 1 1.456 -6.393 6.373 1.00 0.00 S +HETATM 179 C CYM E 1 1.129 -5.231 3.343 1.00 0.00 C +HETATM 180 O CYM E 1 0.972 -5.249 2.169 1.00 0.00 O +ATOM 181 N ALA E 2 0.259 -4.705 4.230 1.00 0.00 N +ATOM 182 H ALA E 2 0.502 -4.972 5.150 1.00 0.00 H +ATOM 183 CA ALA E 2 -1.037 -4.090 3.960 1.00 0.00 C +ATOM 184 HA ALA E 2 -1.519 -4.752 3.273 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.935 -3.905 5.192 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -2.213 -4.903 5.477 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.450 -3.342 5.994 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -2.825 -3.434 4.785 1.00 0.00 H +ATOM 189 C ALA E 2 -0.806 -2.916 2.999 1.00 0.00 C +ATOM 190 O ALA E 2 -1.054 -3.084 1.759 1.00 0.00 O +HETATM 191 N CYM E 3 -0.264 -1.786 3.458 1.00 0.00 N +HETATM 192 H CYM E 3 -0.141 -1.040 2.718 1.00 0.00 H +HETATM 193 CA CYM E 3 0.381 -1.318 4.746 1.00 0.00 C +HETATM 194 HA CYM E 3 -0.259 -1.528 5.590 1.00 0.00 H +HETATM 195 CB CYM E 3 1.725 -2.033 4.998 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.276 -1.572 5.857 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.486 -3.033 5.298 1.00 0.00 H +HETATM 198 SG CYM E 3 3.090 -2.192 3.624 1.00 0.00 S +HETATM 199 C CYM E 3 0.794 0.121 4.632 1.00 0.00 C +HETATM 200 O CYM E 3 0.744 0.673 3.519 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.441 0.725 5.573 1.00 0.00 O TER 202 CYM E 3 -ATOM 203 N GLU F 1 2.450 2.415 2.927 1.00 0.00 N -ATOM 204 H GLU F 1 2.506 3.057 2.118 1.00 0.00 H -ATOM 205 H2 GLU F 1 2.346 3.154 3.701 1.00 0.00 H -ATOM 206 H3 GLU F 1 1.557 1.927 2.712 1.00 0.00 H -ATOM 207 CA GLU F 1 3.693 1.608 2.815 1.00 0.00 C -ATOM 208 HA GLU F 1 3.713 1.028 1.905 1.00 0.00 H -ATOM 209 CB GLU F 1 4.939 2.511 2.910 1.00 0.00 C -ATOM 210 HB2 GLU F 1 5.043 2.768 3.993 1.00 0.00 H -ATOM 211 HB3 GLU F 1 5.824 1.986 2.586 1.00 0.00 H -ATOM 212 CG GLU F 1 4.882 3.834 2.108 1.00 0.00 C -ATOM 213 HG2 GLU F 1 4.020 4.458 2.352 1.00 0.00 H -ATOM 214 HG3 GLU F 1 5.700 4.430 2.420 1.00 0.00 H -ATOM 215 CD GLU F 1 4.998 3.490 0.606 1.00 0.00 C -ATOM 216 OE1 GLU F 1 4.835 2.342 0.151 1.00 0.00 O -ATOM 217 OE2 GLU F 1 5.225 4.614 -0.113 1.00 0.00 O -ATOM 218 HE2 GLU F 1 5.044 4.431 -1.031 1.00 0.00 H -ATOM 219 C GLU F 1 3.799 0.490 3.909 1.00 0.00 C -ATOM 220 O GLU F 1 4.041 0.819 5.045 1.00 0.00 O -ATOM 221 N ALA F 2 3.692 -0.770 3.452 1.00 0.00 N -ATOM 222 H ALA F 2 3.251 -0.839 2.596 1.00 0.00 H -ATOM 223 CA ALA F 2 4.007 -1.985 4.145 1.00 0.00 C -ATOM 224 HA ALA F 2 4.745 -2.518 3.458 1.00 0.00 H -ATOM 225 CB ALA F 2 4.802 -1.984 5.473 1.00 0.00 C -ATOM 226 HB1 ALA F 2 5.674 -1.414 5.225 1.00 0.00 H -ATOM 227 HB2 ALA F 2 4.258 -1.453 6.284 1.00 0.00 H -ATOM 228 HB3 ALA F 2 4.956 -3.037 5.724 1.00 0.00 H -ATOM 229 C ALA F 2 2.792 -2.897 4.289 1.00 0.00 C -ATOM 230 O ALA F 2 1.773 -2.448 4.845 1.00 0.00 O -ATOM 231 N GLU F 3 2.776 -4.129 3.850 1.00 0.00 N -ATOM 232 H GLU F 3 1.915 -4.616 4.013 1.00 0.00 H -ATOM 233 CA GLU F 3 3.606 -4.795 2.938 1.00 0.00 C -ATOM 234 HA GLU F 3 4.074 -4.079 2.181 1.00 0.00 H -ATOM 235 CB GLU F 3 4.639 -5.602 3.772 1.00 0.00 C -ATOM 236 HB2 GLU F 3 5.414 -4.999 4.377 1.00 0.00 H -ATOM 237 HB3 GLU F 3 4.085 -6.340 4.456 1.00 0.00 H -ATOM 238 CG GLU F 3 5.499 -6.473 2.754 1.00 0.00 C -ATOM 239 HG2 GLU F 3 6.183 -7.196 3.142 1.00 0.00 H -ATOM 240 HG3 GLU F 3 4.707 -7.080 2.326 1.00 0.00 H -ATOM 241 CD GLU F 3 6.462 -5.765 1.767 1.00 0.00 C -ATOM 242 OE1 GLU F 3 7.172 -6.417 1.021 1.00 0.00 O -ATOM 243 OE2 GLU F 3 6.492 -4.468 1.815 1.00 0.00 O -ATOM 244 HE2 GLU F 3 6.905 -4.016 1.088 1.00 0.00 H -ATOM 245 C GLU F 3 2.703 -5.673 1.987 1.00 0.00 C -ATOM 246 O GLU F 3 1.748 -6.313 2.467 1.00 0.00 O -ATOM 247 OXT GLU F 3 3.053 -5.626 0.764 1.00 0.00 O +ATOM 203 N GLU F 1 1.678 -2.809 1.068 1.00 0.00 N +ATOM 204 H GLU F 1 2.188 -2.778 1.937 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.856 -3.773 0.708 1.00 0.00 H +ATOM 206 H3 GLU F 1 0.697 -2.689 1.332 1.00 0.00 H +ATOM 207 CA GLU F 1 2.218 -1.777 0.083 1.00 0.00 C +ATOM 208 HA GLU F 1 1.850 -1.982 -0.934 1.00 0.00 H +ATOM 209 CB GLU F 1 1.730 -0.368 0.334 1.00 0.00 C +ATOM 210 HB2 GLU F 1 0.671 -0.489 0.588 1.00 0.00 H +ATOM 211 HB3 GLU F 1 2.154 0.026 1.281 1.00 0.00 H +ATOM 212 CG GLU F 1 1.964 0.613 -0.845 1.00 0.00 C +ATOM 213 HG2 GLU F 1 2.242 -0.075 -1.702 1.00 0.00 H +ATOM 214 HG3 GLU F 1 1.045 1.144 -1.133 1.00 0.00 H +ATOM 215 CD GLU F 1 2.979 1.707 -0.634 1.00 0.00 C +ATOM 216 OE1 GLU F 1 3.907 1.931 -1.409 1.00 0.00 O +ATOM 217 OE2 GLU F 1 2.912 2.348 0.558 1.00 0.00 O +ATOM 218 HE2 GLU F 1 3.635 2.868 0.802 1.00 0.00 H +ATOM 219 C GLU F 1 3.689 -1.833 -0.230 1.00 0.00 C +ATOM 220 O GLU F 1 3.953 -1.889 -1.395 1.00 0.00 O +ATOM 221 N ALA F 2 4.522 -2.112 0.820 1.00 0.00 N +ATOM 222 H ALA F 2 4.099 -2.186 1.755 1.00 0.00 H +ATOM 223 CA ALA F 2 5.974 -2.563 0.635 1.00 0.00 C +ATOM 224 HA ALA F 2 6.381 -1.919 -0.086 1.00 0.00 H +ATOM 225 CB ALA F 2 6.627 -2.423 2.000 1.00 0.00 C +ATOM 226 HB1 ALA F 2 6.133 -3.220 2.615 1.00 0.00 H +ATOM 227 HB2 ALA F 2 7.683 -2.602 1.937 1.00 0.00 H +ATOM 228 HB3 ALA F 2 6.539 -1.394 2.428 1.00 0.00 H +ATOM 229 C ALA F 2 6.082 -4.020 0.178 1.00 0.00 C +ATOM 230 O ALA F 2 7.093 -4.686 0.347 1.00 0.00 O +ATOM 231 N GLU F 3 4.932 -4.504 -0.336 1.00 0.00 N +ATOM 232 H GLU F 3 4.196 -3.856 -0.573 1.00 0.00 H +ATOM 233 CA GLU F 3 4.436 -5.931 -0.353 1.00 0.00 C +ATOM 234 HA GLU F 3 5.035 -6.569 -1.071 1.00 0.00 H +ATOM 235 CB GLU F 3 4.634 -6.437 1.084 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.709 -6.469 1.379 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.204 -5.702 1.764 1.00 0.00 H +ATOM 238 CG GLU F 3 4.054 -7.856 1.388 1.00 0.00 C +ATOM 239 HG2 GLU F 3 2.951 -7.828 1.392 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.130 -8.589 0.545 1.00 0.00 H +ATOM 241 CD GLU F 3 4.501 -8.526 2.701 1.00 0.00 C +ATOM 242 OE1 GLU F 3 4.465 -9.720 2.884 1.00 0.00 O +ATOM 243 OE2 GLU F 3 4.932 -7.567 3.542 1.00 0.00 O +ATOM 244 HE2 GLU F 3 5.052 -6.736 3.204 1.00 0.00 H +ATOM 245 C GLU F 3 2.922 -5.962 -0.818 1.00 0.00 C +ATOM 246 O GLU F 3 2.506 -6.992 -1.417 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.215 -4.948 -0.563 1.00 0.00 O TER 248 GLU F 3 -ATOM 249 N ALA G 1 2.778 -3.449 -1.058 1.00 0.00 N -ATOM 250 H ALA G 1 2.896 -4.324 -0.442 1.00 0.00 H -ATOM 251 H2 ALA G 1 1.985 -3.760 -1.714 1.00 0.00 H -ATOM 252 H3 ALA G 1 2.470 -2.744 -0.400 1.00 0.00 H -ATOM 253 CA ALA G 1 3.917 -2.877 -1.897 1.00 0.00 C -ATOM 254 HA ALA G 1 4.259 -1.950 -1.465 1.00 0.00 H -ATOM 255 CB ALA G 1 5.157 -3.814 -1.913 1.00 0.00 C -ATOM 256 HB1 ALA G 1 5.914 -3.406 -2.525 1.00 0.00 H -ATOM 257 HB2 ALA G 1 5.634 -4.004 -0.902 1.00 0.00 H -ATOM 258 HB3 ALA G 1 4.850 -4.791 -2.280 1.00 0.00 H -ATOM 259 C ALA G 1 3.543 -2.566 -3.345 1.00 0.00 C -ATOM 260 O ALA G 1 2.890 -3.326 -4.023 1.00 0.00 O -ATOM 261 N ALA G 2 4.176 -1.412 -3.805 1.00 0.00 N -ATOM 262 H ALA G 2 4.420 -0.740 -3.064 1.00 0.00 H -ATOM 263 CA ALA G 2 4.503 -0.939 -5.166 1.00 0.00 C -ATOM 264 HA ALA G 2 5.160 -1.742 -5.507 1.00 0.00 H -ATOM 265 CB ALA G 2 3.363 -0.734 -6.068 1.00 0.00 C -ATOM 266 HB1 ALA G 2 2.691 -0.069 -5.547 1.00 0.00 H -ATOM 267 HB2 ALA G 2 3.602 -0.417 -7.038 1.00 0.00 H -ATOM 268 HB3 ALA G 2 2.867 -1.680 -6.105 1.00 0.00 H -ATOM 269 C ALA G 2 5.287 0.400 -4.950 1.00 0.00 C -ATOM 270 O ALA G 2 4.762 1.458 -5.189 1.00 0.00 O -HETATM 271 N LYN G 3 6.445 0.101 -4.392 1.00 0.00 N -HETATM 272 H LYN G 3 6.581 -0.868 -4.150 1.00 0.00 H -HETATM 273 CA LYN G 3 7.473 0.988 -4.020 1.00 0.00 C -HETATM 274 HA LYN G 3 7.846 1.816 -4.741 1.00 0.00 H -HETATM 275 CB LYN G 3 7.177 1.711 -2.655 1.00 0.00 C -HETATM 276 HB2 LYN G 3 6.214 2.115 -2.611 1.00 0.00 H -HETATM 277 HB3 LYN G 3 7.871 2.515 -2.501 1.00 0.00 H -HETATM 278 CG LYN G 3 7.229 0.813 -1.339 1.00 0.00 C -HETATM 279 HG2 LYN G 3 7.121 1.542 -0.562 1.00 0.00 H -HETATM 280 HG3 LYN G 3 8.191 0.359 -1.196 1.00 0.00 H -HETATM 281 CD LYN G 3 6.154 -0.156 -1.173 1.00 0.00 C -HETATM 282 HD2 LYN G 3 6.436 -1.056 -1.708 1.00 0.00 H -HETATM 283 HD3 LYN G 3 5.242 0.393 -1.442 1.00 0.00 H -HETATM 284 CE LYN G 3 5.909 -0.559 0.303 1.00 0.00 C -HETATM 285 HE2 LYN G 3 5.091 -1.307 0.374 1.00 0.00 H -HETATM 286 HE3 LYN G 3 5.540 0.219 0.951 1.00 0.00 H -HETATM 287 NZ LYN G 3 7.119 -1.203 0.955 1.00 0.00 N -HETATM 288 HZ2 LYN G 3 7.605 -1.681 0.244 1.00 0.00 H -HETATM 289 HZ3 LYN G 3 6.677 -1.848 1.602 1.00 0.00 H -HETATM 290 C LYN G 3 8.730 0.024 -3.915 1.00 0.00 C -HETATM 291 O LYN G 3 8.535 -1.219 -3.688 1.00 0.00 O -HETATM 292 OXT LYN G 3 9.866 0.568 -3.901 1.00 0.00 O +ATOM 249 N ALA G 1 3.394 0.852 3.464 1.00 0.00 N +ATOM 250 H ALA G 1 2.771 1.076 4.246 1.00 0.00 H +ATOM 251 H2 ALA G 1 3.750 -0.104 3.658 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.695 0.629 2.736 1.00 0.00 H +ATOM 253 CA ALA G 1 4.269 2.064 3.277 1.00 0.00 C +ATOM 254 HA ALA G 1 3.749 2.663 2.500 1.00 0.00 H +ATOM 255 CB ALA G 1 4.318 2.926 4.550 1.00 0.00 C +ATOM 256 HB1 ALA G 1 4.619 2.366 5.445 1.00 0.00 H +ATOM 257 HB2 ALA G 1 4.973 3.814 4.432 1.00 0.00 H +ATOM 258 HB3 ALA G 1 3.309 3.301 4.816 1.00 0.00 H +ATOM 259 C ALA G 1 5.636 1.759 2.682 1.00 0.00 C +ATOM 260 O ALA G 1 6.566 1.276 3.355 1.00 0.00 O +ATOM 261 N ALA G 2 5.776 2.137 1.427 1.00 0.00 N +ATOM 262 H ALA G 2 4.913 2.595 1.005 1.00 0.00 H +ATOM 263 CA ALA G 2 6.989 2.162 0.747 1.00 0.00 C +ATOM 264 HA ALA G 2 7.872 2.249 1.351 1.00 0.00 H +ATOM 265 CB ALA G 2 7.267 0.945 -0.116 1.00 0.00 C +ATOM 266 HB1 ALA G 2 6.370 0.715 -0.702 1.00 0.00 H +ATOM 267 HB2 ALA G 2 8.109 1.082 -0.796 1.00 0.00 H +ATOM 268 HB3 ALA G 2 7.534 0.050 0.385 1.00 0.00 H +ATOM 269 C ALA G 2 6.905 3.499 -0.094 1.00 0.00 C +ATOM 270 O ALA G 2 7.326 4.527 0.370 1.00 0.00 O +HETATM 271 N LYN G 3 6.282 3.421 -1.325 1.00 0.00 N +HETATM 272 H LYN G 3 5.962 2.548 -1.678 1.00 0.00 H +HETATM 273 CA LYN G 3 5.815 4.618 -2.048 1.00 0.00 C +HETATM 274 HA LYN G 3 5.325 4.068 -2.884 1.00 0.00 H +HETATM 275 CB LYN G 3 4.700 5.279 -1.168 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.221 5.858 -0.424 1.00 0.00 H +HETATM 277 HB3 LYN G 3 4.168 4.571 -0.542 1.00 0.00 H +HETATM 278 CG LYN G 3 3.704 6.211 -1.916 1.00 0.00 C +HETATM 279 HG2 LYN G 3 3.333 5.781 -2.876 1.00 0.00 H +HETATM 280 HG3 LYN G 3 4.130 7.205 -2.183 1.00 0.00 H +HETATM 281 CD LYN G 3 2.443 6.464 -1.044 1.00 0.00 C +HETATM 282 HD2 LYN G 3 1.982 5.522 -0.781 1.00 0.00 H +HETATM 283 HD3 LYN G 3 1.717 7.026 -1.584 1.00 0.00 H +HETATM 284 CE LYN G 3 2.650 7.035 0.361 1.00 0.00 C +HETATM 285 HE2 LYN G 3 1.715 7.297 0.813 1.00 0.00 H +HETATM 286 HE3 LYN G 3 3.371 7.895 0.269 1.00 0.00 H +HETATM 287 NZ LYN G 3 3.252 6.159 1.325 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 4.194 5.860 1.108 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 2.757 5.266 1.333 1.00 0.00 H +HETATM 290 C LYN G 3 6.818 5.543 -2.818 1.00 0.00 C +HETATM 291 O LYN G 3 7.551 5.026 -3.697 1.00 0.00 O +HETATM 292 OXT LYN G 3 6.720 6.792 -2.651 1.00 0.00 O TER 293 LYN G 3 ENDMDL MODEL 4 -HETATM 1 H1 ACE A 1 -5.409 -1.538 -5.671 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -5.932 -1.784 -4.724 1.00 0.00 C -HETATM 3 H2 ACE A 1 -5.437 -2.674 -4.339 1.00 0.00 H -HETATM 4 H3 ACE A 1 -6.974 -2.147 -4.792 1.00 0.00 H -HETATM 5 C ACE A 1 -5.732 -0.687 -3.718 1.00 0.00 C -HETATM 6 O ACE A 1 -6.335 -0.682 -2.626 1.00 0.00 O -ATOM 7 N CYS A 2 -4.885 0.325 -3.975 1.00 0.00 N -ATOM 8 H CYS A 2 -4.358 0.285 -4.872 1.00 0.00 H -ATOM 9 CA CYS A 2 -4.907 1.573 -3.287 1.00 0.00 C -ATOM 10 HA CYS A 2 -4.857 1.348 -2.239 1.00 0.00 H -ATOM 11 CB CYS A 2 -3.630 2.340 -3.665 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -2.772 1.720 -3.694 1.00 0.00 H -ATOM 13 HB3 CYS A 2 -3.382 2.926 -2.809 1.00 0.00 H -ATOM 14 SG CYS A 2 -3.841 3.414 -5.094 1.00 0.00 S -ATOM 15 C CYS A 2 -6.296 2.307 -3.477 1.00 0.00 C -ATOM 16 O CYS A 2 -7.155 1.852 -4.218 1.00 0.00 O -HETATM 17 N NME A 3 -6.555 3.520 -2.989 1.00 0.00 N -HETATM 18 H NME A 3 -7.469 3.791 -3.288 1.00 0.00 H -HETATM 19 C NME A 3 -5.810 4.254 -1.963 1.00 0.00 C -HETATM 20 H1 NME A 3 -6.510 4.940 -1.586 1.00 0.00 H -HETATM 21 H2 NME A 3 -5.496 3.676 -1.108 1.00 0.00 H -HETATM 22 H3 NME A 3 -5.045 4.850 -2.502 1.00 0.00 H +HETATM 1 H1 ACE A 1 -9.872 0.818 3.089 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -9.090 0.109 3.197 1.00 0.00 C +HETATM 3 H2 ACE A 1 -9.467 -0.904 2.879 1.00 0.00 H +HETATM 4 H3 ACE A 1 -8.746 0.030 4.254 1.00 0.00 H +HETATM 5 C ACE A 1 -7.933 0.592 2.316 1.00 0.00 C +HETATM 6 O ACE A 1 -8.008 0.290 1.125 1.00 0.00 O +ATOM 7 N CYS A 2 -7.031 1.437 2.848 1.00 0.00 N +ATOM 8 H CYS A 2 -7.123 1.831 3.780 1.00 0.00 H +ATOM 9 CA CYS A 2 -5.855 1.992 2.158 1.00 0.00 C +ATOM 10 HA CYS A 2 -5.491 1.297 1.457 1.00 0.00 H +ATOM 11 CB CYS A 2 -6.262 3.281 1.514 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -6.902 3.030 0.669 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -6.797 3.861 2.237 1.00 0.00 H +ATOM 14 SG CYS A 2 -4.951 4.321 0.873 1.00 0.00 S +ATOM 15 C CYS A 2 -4.876 2.241 3.311 1.00 0.00 C +ATOM 16 O CYS A 2 -5.179 2.652 4.376 1.00 0.00 O +HETATM 17 N NME A 3 -3.609 2.101 2.924 1.00 0.00 N +HETATM 18 H NME A 3 -3.343 1.768 1.997 1.00 0.00 H +HETATM 19 C NME A 3 -2.431 2.554 3.659 1.00 0.00 C +HETATM 20 H1 NME A 3 -2.411 3.655 3.617 1.00 0.00 H +HETATM 21 H2 NME A 3 -2.510 2.280 4.694 1.00 0.00 H +HETATM 22 H3 NME A 3 -1.488 2.174 3.145 1.00 0.00 H TER 23 NME A 3 -HETATM 24 SG MTB B 1 -2.849 2.418 -6.547 1.00 0.00 S -HETATM 25 CB MTB B 1 -4.180 1.355 -7.242 1.00 0.00 C -HETATM 26 HB1 MTB B 1 -5.123 1.903 -7.347 1.00 0.00 H -HETATM 27 HB2 MTB B 1 -4.375 0.486 -6.624 1.00 0.00 H -HETATM 28 HB3 MTB B 1 -3.817 1.063 -8.253 1.00 0.00 H +HETATM 24 SG MTB B 1 -4.457 3.289 -0.787 1.00 0.00 S +HETATM 25 CB MTB B 1 -5.952 3.501 -1.854 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.630 3.478 -2.893 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -6.455 4.474 -1.661 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -6.596 2.696 -1.741 1.00 0.00 H TER 29 MTB B 1 -HETATM 30 N NLE C 1 -6.394 -2.366 -0.259 1.00 0.00 N -HETATM 31 H1 NLE C 1 -5.828 -3.201 -0.385 1.00 0.00 H -HETATM 32 H2 NLE C 1 -7.379 -2.611 -0.171 1.00 0.00 H -HETATM 33 H3 NLE C 1 -6.295 -1.926 -1.232 1.00 0.00 H -HETATM 34 CA NLE C 1 -5.874 -1.530 0.839 1.00 0.00 C -HETATM 35 HA NLE C 1 -4.821 -1.211 0.575 1.00 0.00 H -HETATM 36 CB NLE C 1 -6.640 -0.219 0.947 1.00 0.00 C -HETATM 37 HB2 NLE C 1 -6.851 0.115 2.010 1.00 0.00 H -HETATM 38 HB3 NLE C 1 -5.985 0.405 0.395 1.00 0.00 H -HETATM 39 CG NLE C 1 -8.129 -0.329 0.450 1.00 0.00 C -HETATM 40 HG2 NLE C 1 -8.631 -1.185 0.970 1.00 0.00 H -HETATM 41 HG3 NLE C 1 -8.131 -0.374 -0.612 1.00 0.00 H -HETATM 42 CD NLE C 1 -8.870 1.045 0.810 1.00 0.00 C -HETATM 43 HD2 NLE C 1 -9.791 0.941 0.320 1.00 0.00 H -HETATM 44 HD3 NLE C 1 -8.984 1.035 1.868 1.00 0.00 H -HETATM 45 CE NLE C 1 -8.109 2.290 0.234 1.00 0.00 C -HETATM 46 HE1 NLE C 1 -8.852 3.065 0.272 1.00 0.00 H -HETATM 47 HE2 NLE C 1 -7.226 2.500 0.821 1.00 0.00 H -HETATM 48 HE3 NLE C 1 -7.800 2.160 -0.811 1.00 0.00 H -HETATM 49 C NLE C 1 -5.800 -2.321 2.174 1.00 0.00 C -HETATM 50 O NLE C 1 -6.632 -2.282 3.056 1.00 0.00 O -HETATM 51 N NLE C 2 -4.802 -3.164 2.104 1.00 0.00 N -HETATM 52 H NLE C 2 -4.263 -3.359 1.191 1.00 0.00 H -HETATM 53 CA NLE C 2 -4.226 -3.936 3.257 1.00 0.00 C -HETATM 54 HA NLE C 2 -5.042 -4.462 3.691 1.00 0.00 H -HETATM 55 CB NLE C 2 -3.099 -4.839 2.688 1.00 0.00 C -HETATM 56 HB2 NLE C 2 -2.742 -5.421 3.526 1.00 0.00 H -HETATM 57 HB3 NLE C 2 -3.471 -5.556 2.009 1.00 0.00 H -HETATM 58 CG NLE C 2 -1.798 -4.118 2.265 1.00 0.00 C -HETATM 59 HG2 NLE C 2 -1.399 -3.706 3.189 1.00 0.00 H -HETATM 60 HG3 NLE C 2 -2.065 -3.356 1.569 1.00 0.00 H -HETATM 61 CD NLE C 2 -0.780 -4.952 1.437 1.00 0.00 C -HETATM 62 HD2 NLE C 2 -0.221 -5.639 2.194 1.00 0.00 H -HETATM 63 HD3 NLE C 2 -1.270 -5.549 0.643 1.00 0.00 H -HETATM 64 CE NLE C 2 0.245 -4.015 0.650 1.00 0.00 C -HETATM 65 HE1 NLE C 2 0.834 -4.463 -0.151 1.00 0.00 H -HETATM 66 HE2 NLE C 2 -0.291 -3.212 0.282 1.00 0.00 H -HETATM 67 HE3 NLE C 2 0.875 -3.544 1.429 1.00 0.00 H -HETATM 68 C NLE C 2 -3.671 -3.093 4.431 1.00 0.00 C -HETATM 69 O NLE C 2 -3.238 -3.659 5.434 1.00 0.00 O -HETATM 70 N NLE C 3 -3.684 -1.808 4.234 1.00 0.00 N -HETATM 71 H NLE C 3 -4.301 -1.234 4.812 1.00 0.00 H -HETATM 72 CA NLE C 3 -2.370 -1.116 4.065 1.00 0.00 C -HETATM 73 HA NLE C 3 -1.517 -1.769 4.198 1.00 0.00 H -HETATM 74 CB NLE C 3 -2.247 -0.436 2.685 1.00 0.00 C -HETATM 75 HB2 NLE C 3 -1.268 -0.131 2.581 1.00 0.00 H -HETATM 76 HB3 NLE C 3 -2.401 -1.103 1.870 1.00 0.00 H -HETATM 77 CG NLE C 3 -3.246 0.754 2.414 1.00 0.00 C -HETATM 78 HG2 NLE C 3 -2.917 1.510 3.111 1.00 0.00 H -HETATM 79 HG3 NLE C 3 -4.289 0.407 2.622 1.00 0.00 H -HETATM 80 CD NLE C 3 -3.081 1.236 0.980 1.00 0.00 C -HETATM 81 HD2 NLE C 3 -2.043 1.389 0.771 1.00 0.00 H -HETATM 82 HD3 NLE C 3 -3.604 0.585 0.290 1.00 0.00 H -HETATM 83 CE NLE C 3 -3.842 2.675 0.960 1.00 0.00 C -HETATM 84 HE1 NLE C 3 -4.881 2.481 1.137 1.00 0.00 H -HETATM 85 HE2 NLE C 3 -3.374 3.388 1.717 1.00 0.00 H -HETATM 86 HE3 NLE C 3 -3.620 2.987 -0.148 1.00 0.00 H -HETATM 87 C NLE C 3 -2.258 0.009 5.117 1.00 0.00 C -HETATM 88 O NLE C 3 -3.325 0.472 5.628 1.00 0.00 O -HETATM 89 N NLE C 4 -1.039 0.466 5.283 1.00 0.00 N -HETATM 90 H NLE C 4 -0.293 0.022 4.771 1.00 0.00 H -HETATM 91 CA NLE C 4 -0.937 1.923 5.611 1.00 0.00 C -HETATM 92 HA NLE C 4 -1.892 2.250 6.042 1.00 0.00 H -HETATM 93 CB NLE C 4 0.149 2.214 6.677 1.00 0.00 C -HETATM 94 HB2 NLE C 4 0.060 3.268 6.978 1.00 0.00 H -HETATM 95 HB3 NLE C 4 -0.131 1.579 7.437 1.00 0.00 H -HETATM 96 CG NLE C 4 1.527 1.878 6.219 1.00 0.00 C -HETATM 97 HG2 NLE C 4 1.805 2.458 5.307 1.00 0.00 H -HETATM 98 HG3 NLE C 4 1.579 0.803 5.962 1.00 0.00 H -HETATM 99 CD NLE C 4 2.532 2.272 7.279 1.00 0.00 C -HETATM 100 HD2 NLE C 4 3.442 2.633 6.814 1.00 0.00 H -HETATM 101 HD3 NLE C 4 2.184 3.185 7.714 1.00 0.00 H -HETATM 102 CE NLE C 4 2.845 1.157 8.284 1.00 0.00 C -HETATM 103 HE1 NLE C 4 3.180 1.611 9.229 1.00 0.00 H -HETATM 104 HE2 NLE C 4 1.910 0.688 8.548 1.00 0.00 H -HETATM 105 HE3 NLE C 4 3.688 0.534 7.865 1.00 0.00 H -HETATM 106 C NLE C 4 -0.573 2.745 4.360 1.00 0.00 C -HETATM 107 O NLE C 4 -0.372 2.130 3.343 1.00 0.00 O -HETATM 108 N NLE C 5 -0.398 4.057 4.461 1.00 0.00 N -HETATM 109 H NLE C 5 -0.285 4.449 5.415 1.00 0.00 H -HETATM 110 CA NLE C 5 0.071 4.981 3.417 1.00 0.00 C -HETATM 111 HA NLE C 5 0.549 4.285 2.769 1.00 0.00 H -HETATM 112 CB NLE C 5 -1.164 5.691 2.792 1.00 0.00 C -HETATM 113 HB2 NLE C 5 -1.825 4.916 2.467 1.00 0.00 H -HETATM 114 HB3 NLE C 5 -1.783 6.283 3.496 1.00 0.00 H -HETATM 115 CG NLE C 5 -0.617 6.438 1.545 1.00 0.00 C -HETATM 116 HG2 NLE C 5 -0.285 5.651 0.851 1.00 0.00 H -HETATM 117 HG3 NLE C 5 0.233 7.151 1.825 1.00 0.00 H -HETATM 118 CD NLE C 5 -1.702 7.239 0.851 1.00 0.00 C -HETATM 119 HD2 NLE C 5 -2.055 8.019 1.566 1.00 0.00 H -HETATM 120 HD3 NLE C 5 -1.378 7.806 0.063 1.00 0.00 H -HETATM 121 CE NLE C 5 -2.895 6.432 0.283 1.00 0.00 C -HETATM 122 HE1 NLE C 5 -3.389 5.766 1.026 1.00 0.00 H -HETATM 123 HE2 NLE C 5 -3.689 6.993 -0.147 1.00 0.00 H -HETATM 124 HE3 NLE C 5 -2.633 5.921 -0.642 1.00 0.00 H -HETATM 125 C NLE C 5 1.239 5.799 3.979 1.00 0.00 C -HETATM 126 O NLE C 5 1.084 7.000 4.410 1.00 0.00 O -HETATM 127 OXT NLE C 5 2.314 5.138 3.982 1.00 0.00 O +HETATM 30 N NLE C 1 -6.488 -1.441 -1.147 1.00 0.00 N +HETATM 31 H1 NLE C 1 -7.421 -1.310 -0.834 1.00 0.00 H +HETATM 32 H2 NLE C 1 -6.526 -1.694 -2.134 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.196 -2.406 -0.879 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.344 -0.593 -0.729 1.00 0.00 C +HETATM 35 HA NLE C 1 -5.943 0.272 -0.344 1.00 0.00 H +HETATM 36 CB NLE C 1 -4.541 -1.200 0.441 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -4.009 -2.081 0.021 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -3.771 -0.478 0.761 1.00 0.00 H +HETATM 39 CG NLE C 1 -5.325 -1.621 1.714 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -6.080 -2.379 1.509 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -5.756 -0.739 2.127 1.00 0.00 H +HETATM 42 CD NLE C 1 -4.483 -2.223 2.903 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -5.205 -2.509 3.636 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -4.019 -3.162 2.605 1.00 0.00 H +HETATM 45 CE NLE C 1 -3.452 -1.259 3.517 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -3.989 -0.341 3.880 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -2.951 -1.622 4.431 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -2.787 -0.907 2.743 1.00 0.00 H +HETATM 49 C NLE C 1 -4.677 0.108 -1.929 1.00 0.00 C +HETATM 50 O NLE C 1 -5.433 0.459 -2.830 1.00 0.00 O +HETATM 51 N NLE C 2 -3.367 0.355 -2.095 1.00 0.00 N +HETATM 52 H NLE C 2 -3.164 0.871 -2.966 1.00 0.00 H +HETATM 53 CA NLE C 2 -2.203 0.031 -1.352 1.00 0.00 C +HETATM 54 HA NLE C 2 -2.272 -0.985 -0.863 1.00 0.00 H +HETATM 55 CB NLE C 2 -1.082 -0.081 -2.386 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -0.843 0.880 -2.702 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -0.221 -0.566 -2.051 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.425 -0.692 -3.754 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.590 -0.789 -4.371 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -2.086 0.092 -4.200 1.00 0.00 H +HETATM 61 CD NLE C 2 -2.129 -2.090 -3.778 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -1.445 -2.855 -3.602 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -2.867 -2.155 -2.995 1.00 0.00 H +HETATM 64 CE NLE C 2 -2.748 -2.317 -5.213 1.00 0.00 C +HETATM 65 HE1 NLE C 2 -3.453 -3.151 -5.143 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -3.215 -1.430 -5.662 1.00 0.00 H +HETATM 67 HE3 NLE C 2 -1.995 -2.621 -5.914 1.00 0.00 H +HETATM 68 C NLE C 2 -1.831 1.121 -0.302 1.00 0.00 C +HETATM 69 O NLE C 2 -1.799 0.842 0.867 1.00 0.00 O +HETATM 70 N NLE C 3 -1.406 2.321 -0.710 1.00 0.00 N +HETATM 71 H NLE C 3 -1.674 2.533 -1.668 1.00 0.00 H +HETATM 72 CA NLE C 3 -1.166 3.531 0.073 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.028 3.597 0.732 1.00 0.00 H +HETATM 74 CB NLE C 3 0.090 3.477 0.893 1.00 0.00 C +HETATM 75 HB2 NLE C 3 0.073 2.555 1.441 1.00 0.00 H +HETATM 76 HB3 NLE C 3 0.988 3.431 0.341 1.00 0.00 H +HETATM 77 CG NLE C 3 0.279 4.562 1.945 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -0.723 4.602 2.356 1.00 0.00 H +HETATM 79 HG3 NLE C 3 0.587 5.456 1.547 1.00 0.00 H +HETATM 80 CD NLE C 3 1.127 4.053 3.111 1.00 0.00 C +HETATM 81 HD2 NLE C 3 0.708 3.154 3.524 1.00 0.00 H +HETATM 82 HD3 NLE C 3 2.150 3.874 2.854 1.00 0.00 H +HETATM 83 CE NLE C 3 1.134 5.181 4.203 1.00 0.00 C +HETATM 84 HE1 NLE C 3 2.083 5.004 4.821 1.00 0.00 H +HETATM 85 HE2 NLE C 3 1.213 6.148 3.736 1.00 0.00 H +HETATM 86 HE3 NLE C 3 0.163 5.230 4.722 1.00 0.00 H +HETATM 87 C NLE C 3 -1.240 4.596 -1.025 1.00 0.00 C +HETATM 88 O NLE C 3 -2.066 5.510 -0.998 1.00 0.00 O +HETATM 89 N NLE C 4 -0.379 4.393 -2.029 1.00 0.00 N +HETATM 90 H NLE C 4 0.392 3.871 -1.805 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.701 4.845 -3.363 1.00 0.00 C +HETATM 92 HA NLE C 4 -1.054 5.815 -3.224 1.00 0.00 H +HETATM 93 CB NLE C 4 0.399 4.736 -4.491 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.113 5.226 -5.380 1.00 0.00 H +HETATM 95 HB3 NLE C 4 1.326 5.358 -4.243 1.00 0.00 H +HETATM 96 CG NLE C 4 0.904 3.314 -5.002 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.570 3.438 -5.846 1.00 0.00 H +HETATM 98 HG3 NLE C 4 0.108 2.663 -5.265 1.00 0.00 H +HETATM 99 CD NLE C 4 1.774 2.682 -3.970 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.657 3.345 -3.724 1.00 0.00 H +HETATM 101 HD3 NLE C 4 1.260 2.654 -3.027 1.00 0.00 H +HETATM 102 CE NLE C 4 2.326 1.340 -4.398 1.00 0.00 C +HETATM 103 HE1 NLE C 4 2.771 1.436 -5.443 1.00 0.00 H +HETATM 104 HE2 NLE C 4 3.018 1.027 -3.546 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.516 0.623 -4.491 1.00 0.00 H +HETATM 106 C NLE C 4 -1.930 3.963 -3.826 1.00 0.00 C +HETATM 107 O NLE C 4 -1.944 2.724 -3.727 1.00 0.00 O +HETATM 108 N NLE C 5 -2.930 4.611 -4.496 1.00 0.00 N +HETATM 109 H NLE C 5 -3.510 3.972 -5.021 1.00 0.00 H +HETATM 110 CA NLE C 5 -3.785 5.657 -3.910 1.00 0.00 C +HETATM 111 HA NLE C 5 -3.847 5.400 -2.851 1.00 0.00 H +HETATM 112 CB NLE C 5 -3.202 7.039 -4.132 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -2.301 6.959 -4.748 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -3.862 7.562 -4.703 1.00 0.00 H +HETATM 115 CG NLE C 5 -2.813 7.987 -2.980 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -2.466 8.999 -3.316 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -1.947 7.567 -2.549 1.00 0.00 H +HETATM 118 CD NLE C 5 -3.887 8.178 -1.927 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -4.515 9.004 -2.271 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -4.465 7.264 -1.787 1.00 0.00 H +HETATM 121 CE NLE C 5 -3.293 8.688 -0.638 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -2.417 9.322 -0.761 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -4.009 9.200 -0.003 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -2.936 7.850 -0.047 1.00 0.00 H +HETATM 125 C NLE C 5 -5.213 5.640 -4.557 1.00 0.00 C +HETATM 126 O NLE C 5 -6.083 6.275 -3.894 1.00 0.00 O +HETATM 127 OXT NLE C 5 -5.522 4.804 -5.430 1.00 0.00 O TER 128 NLE C 5 -HETATM 129 N XXX D 1 0.555 -2.789 -5.447 1.00 0.00 N -HETATM 130 H XXX D 1 1.062 -2.781 -4.550 1.00 0.00 H -HETATM 131 H2 XXX D 1 -0.169 -3.504 -5.494 1.00 0.00 H -HETATM 132 H3 XXX D 1 1.231 -3.063 -6.123 1.00 0.00 H -HETATM 133 CA XXX D 1 -0.045 -1.385 -5.546 1.00 0.00 C -HETATM 134 HA XXX D 1 0.687 -0.678 -5.167 1.00 0.00 H -HETATM 135 CB XXX D 1 -0.461 -1.024 -7.015 1.00 0.00 C -HETATM 136 HB2 XXX D 1 0.434 -0.644 -7.389 1.00 0.00 H -HETATM 137 HB3 XXX D 1 -1.183 -0.271 -7.052 1.00 0.00 H -HETATM 138 CG XXX D 1 -0.565 -2.234 -7.944 1.00 0.00 C -HETATM 139 OD1 XXX D 1 0.408 -2.903 -8.425 1.00 0.00 O -HETATM 140 OD2 XXX D 1 -1.852 -2.519 -8.292 1.00 0.00 O -HETATM 141 HD2 XXX D 1 -1.978 -3.408 -8.703 1.00 0.00 H -HETATM 142 C XXX D 1 -1.270 -1.227 -4.626 1.00 0.00 C -HETATM 143 O XXX D 1 -2.411 -1.482 -4.954 1.00 0.00 O -ATOM 144 N ALA D 2 -0.860 -0.907 -3.428 1.00 0.00 N -ATOM 145 H ALA D 2 -0.030 -0.359 -3.344 1.00 0.00 H -ATOM 146 CA ALA D 2 -1.162 -1.610 -2.174 1.00 0.00 C -ATOM 147 HA ALA D 2 -0.429 -1.208 -1.487 1.00 0.00 H -ATOM 148 CB ALA D 2 -2.604 -1.206 -1.638 1.00 0.00 C -ATOM 149 HB1 ALA D 2 -2.686 -0.116 -1.673 1.00 0.00 H -ATOM 150 HB2 ALA D 2 -3.354 -1.606 -2.236 1.00 0.00 H -ATOM 151 HB3 ALA D 2 -2.711 -1.606 -0.615 1.00 0.00 H -ATOM 152 C ALA D 2 -0.797 -3.112 -2.313 1.00 0.00 C -ATOM 153 O ALA D 2 0.400 -3.447 -2.502 1.00 0.00 O -HETATM 154 N XXX D 3 -1.716 -4.112 -2.284 1.00 0.00 N -HETATM 155 H XXX D 3 -1.219 -4.962 -2.355 1.00 0.00 H -HETATM 156 CA XXX D 3 -3.071 -4.189 -2.794 1.00 0.00 C -HETATM 157 HA XXX D 3 -3.304 -3.403 -3.434 1.00 0.00 H -HETATM 158 CB XXX D 3 -3.428 -5.383 -3.754 1.00 0.00 C -HETATM 159 HB2 XXX D 3 -4.499 -5.565 -3.935 1.00 0.00 H -HETATM 160 HB3 XXX D 3 -2.879 -6.272 -3.445 1.00 0.00 H -HETATM 161 CG XXX D 3 -2.787 -5.137 -5.074 1.00 0.00 C -HETATM 162 OD1 XXX D 3 -3.453 -5.132 -6.121 1.00 0.00 O -HETATM 163 OD2 XXX D 3 -1.405 -4.895 -5.073 1.00 0.00 O -HETATM 164 HD1 XXX D 3 -1.063 -4.943 -5.972 1.00 0.00 H -HETATM 165 C XXX D 3 -4.198 -4.116 -1.718 1.00 0.00 C -HETATM 166 O XXX D 3 -5.388 -4.192 -2.121 1.00 0.00 O -HETATM 167 OXT XXX D 3 -3.975 -4.029 -0.502 1.00 0.00 O +HETATM 129 N XXX D 1 -0.553 -5.421 -3.735 1.00 0.00 N +HETATM 130 H XXX D 1 -1.145 -6.245 -3.482 1.00 0.00 H +HETATM 131 H2 XXX D 1 -1.195 -4.790 -4.206 1.00 0.00 H +HETATM 132 H3 XXX D 1 0.072 -5.732 -4.460 1.00 0.00 H +HETATM 133 CA XXX D 1 0.229 -4.713 -2.639 1.00 0.00 C +HETATM 134 HA XXX D 1 0.909 -5.453 -2.091 1.00 0.00 H +HETATM 135 CB XXX D 1 1.330 -3.723 -3.207 1.00 0.00 C +HETATM 136 HB2 XXX D 1 2.330 -4.084 -2.889 1.00 0.00 H +HETATM 137 HB3 XXX D 1 1.141 -2.745 -2.853 1.00 0.00 H +HETATM 138 CG XXX D 1 1.526 -3.677 -4.683 1.00 0.00 C +HETATM 139 OD1 XXX D 1 1.508 -4.722 -5.433 1.00 0.00 O +HETATM 140 OD2 XXX D 1 1.628 -2.444 -5.213 1.00 0.00 O +HETATM 141 HD2 XXX D 1 1.611 -2.408 -6.216 1.00 0.00 H +HETATM 142 C XXX D 1 -0.534 -4.123 -1.468 1.00 0.00 C +HETATM 143 O XXX D 1 -0.580 -2.910 -1.238 1.00 0.00 O +ATOM 144 N ALA D 2 -1.152 -4.870 -0.567 1.00 0.00 N +ATOM 145 H ALA D 2 -1.433 -4.342 0.262 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.608 -6.254 -0.584 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.778 -6.895 -0.937 1.00 0.00 H +ATOM 148 CB ALA D 2 -1.963 -6.742 0.815 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.920 -6.187 1.092 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -2.107 -7.811 0.789 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -1.108 -6.599 1.455 1.00 0.00 H +ATOM 152 C ALA D 2 -2.680 -6.449 -1.670 1.00 0.00 C +ATOM 153 O ALA D 2 -2.506 -7.313 -2.482 1.00 0.00 O +HETATM 154 N XXX D 3 -3.775 -5.706 -1.557 1.00 0.00 N +HETATM 155 H XXX D 3 -4.039 -5.354 -0.687 1.00 0.00 H +HETATM 156 CA XXX D 3 -4.522 -5.103 -2.665 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.940 -4.327 -3.172 1.00 0.00 H +HETATM 158 CB XXX D 3 -5.085 -6.075 -3.673 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -6.035 -5.762 -4.125 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -5.349 -6.990 -3.095 1.00 0.00 H +HETATM 161 CG XXX D 3 -4.197 -6.259 -4.925 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.097 -5.695 -5.067 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -4.631 -7.183 -5.813 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -4.023 -7.286 -6.590 1.00 0.00 H +HETATM 165 C XXX D 3 -5.710 -4.318 -1.989 1.00 0.00 C +HETATM 166 O XXX D 3 -6.551 -3.687 -2.690 1.00 0.00 O +HETATM 167 OXT XXX D 3 -5.601 -3.995 -0.747 1.00 0.00 O TER 168 XXX D 3 -HETATM 169 N CYM E 1 2.838 2.578 -5.260 1.00 0.00 N -HETATM 170 H1 CYM E 1 2.927 2.288 -6.231 1.00 0.00 H -HETATM 171 H2 CYM E 1 3.767 3.037 -5.091 1.00 0.00 H -HETATM 172 H3 CYM E 1 2.653 1.814 -4.655 1.00 0.00 H -HETATM 173 CA CYM E 1 1.676 3.532 -5.246 1.00 0.00 C -HETATM 174 HA CYM E 1 1.953 4.514 -5.655 1.00 0.00 H -HETATM 175 CB CYM E 1 0.629 2.897 -6.152 1.00 0.00 C -HETATM 176 HB2 CYM E 1 0.224 2.027 -5.631 1.00 0.00 H -HETATM 177 HB3 CYM E 1 -0.154 3.570 -6.454 1.00 0.00 H -HETATM 178 SG CYM E 1 1.399 2.405 -7.693 1.00 0.00 S -HETATM 179 C CYM E 1 0.935 3.977 -3.975 1.00 0.00 C -HETATM 180 O CYM E 1 0.509 5.106 -4.094 1.00 0.00 O -ATOM 181 N ALA E 2 0.915 3.279 -2.881 1.00 0.00 N -ATOM 182 H ALA E 2 1.224 2.343 -2.956 1.00 0.00 H -ATOM 183 CA ALA E 2 0.385 3.664 -1.542 1.00 0.00 C -ATOM 184 HA ALA E 2 0.499 4.761 -1.565 1.00 0.00 H -ATOM 185 CB ALA E 2 -1.062 3.316 -1.375 1.00 0.00 C -ATOM 186 HB1 ALA E 2 -1.180 2.239 -1.445 1.00 0.00 H -ATOM 187 HB2 ALA E 2 -1.355 3.698 -0.408 1.00 0.00 H -ATOM 188 HB3 ALA E 2 -1.640 3.856 -2.073 1.00 0.00 H -ATOM 189 C ALA E 2 1.339 3.290 -0.366 1.00 0.00 C -ATOM 190 O ALA E 2 1.559 4.128 0.494 1.00 0.00 O -HETATM 191 N CYM E 3 2.009 2.163 -0.351 1.00 0.00 N -HETATM 192 H CYM E 3 3.039 2.128 -0.145 1.00 0.00 H -HETATM 193 CA CYM E 3 1.542 0.766 -0.538 1.00 0.00 C -HETATM 194 HA CYM E 3 0.434 0.831 -0.587 1.00 0.00 H -HETATM 195 CB CYM E 3 2.179 0.068 -1.748 1.00 0.00 C -HETATM 196 HB2 CYM E 3 3.223 0.285 -1.652 1.00 0.00 H -HETATM 197 HB3 CYM E 3 1.911 -0.943 -1.811 1.00 0.00 H -HETATM 198 SG CYM E 3 1.760 0.523 -3.455 1.00 0.00 S -HETATM 199 C CYM E 3 1.889 -0.167 0.677 1.00 0.00 C -HETATM 200 O CYM E 3 2.554 -1.238 0.644 1.00 0.00 O -HETATM 201 OXT CYM E 3 1.585 0.339 1.804 1.00 0.00 O +HETATM 169 N CYM E 1 3.229 -5.180 4.582 1.00 0.00 N +HETATM 170 H1 CYM E 1 3.243 -4.197 4.342 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.074 -5.387 5.544 1.00 0.00 H +HETATM 172 H3 CYM E 1 4.144 -5.575 4.462 1.00 0.00 H +HETATM 173 CA CYM E 1 2.254 -6.073 3.863 1.00 0.00 C +HETATM 174 HA CYM E 1 2.676 -6.578 2.959 1.00 0.00 H +HETATM 175 CB CYM E 1 1.918 -7.208 4.884 1.00 0.00 C +HETATM 176 HB2 CYM E 1 0.997 -7.712 4.648 1.00 0.00 H +HETATM 177 HB3 CYM E 1 2.570 -8.087 4.683 1.00 0.00 H +HETATM 178 SG CYM E 1 1.743 -6.564 6.585 1.00 0.00 S +HETATM 179 C CYM E 1 1.060 -5.283 3.322 1.00 0.00 C +HETATM 180 O CYM E 1 0.948 -5.247 2.140 1.00 0.00 O +ATOM 181 N ALA E 2 0.323 -4.780 4.250 1.00 0.00 N +ATOM 182 H ALA E 2 0.444 -4.985 5.201 1.00 0.00 H +ATOM 183 CA ALA E 2 -0.990 -4.288 3.896 1.00 0.00 C +ATOM 184 HA ALA E 2 -1.426 -5.079 3.302 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.840 -4.127 5.131 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.840 -5.141 5.559 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.459 -3.470 5.915 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -2.857 -3.807 4.872 1.00 0.00 H +ATOM 189 C ALA E 2 -0.857 -3.041 2.917 1.00 0.00 C +ATOM 190 O ALA E 2 -1.362 -3.068 1.803 1.00 0.00 O +HETATM 191 N CYM E 3 -0.102 -1.981 3.274 1.00 0.00 N +HETATM 192 H CYM E 3 -0.323 -1.142 2.713 1.00 0.00 H +HETATM 193 CA CYM E 3 0.609 -1.483 4.495 1.00 0.00 C +HETATM 194 HA CYM E 3 0.015 -1.716 5.373 1.00 0.00 H +HETATM 195 CB CYM E 3 2.014 -2.177 4.730 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.526 -1.660 5.534 1.00 0.00 H +HETATM 197 HB3 CYM E 3 1.865 -3.155 5.147 1.00 0.00 H +HETATM 198 SG CYM E 3 3.157 -2.291 3.234 1.00 0.00 S +HETATM 199 C CYM E 3 0.841 0.044 4.445 1.00 0.00 C +HETATM 200 O CYM E 3 0.519 0.771 3.444 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.477 0.502 5.381 1.00 0.00 O TER 202 CYM E 3 -ATOM 203 N GLU F 1 2.803 2.524 2.602 1.00 0.00 N -ATOM 204 H GLU F 1 2.753 2.987 1.691 1.00 0.00 H -ATOM 205 H2 GLU F 1 2.682 3.333 3.275 1.00 0.00 H -ATOM 206 H3 GLU F 1 1.873 1.981 2.598 1.00 0.00 H -ATOM 207 CA GLU F 1 3.987 1.659 2.809 1.00 0.00 C -ATOM 208 HA GLU F 1 4.161 1.054 1.906 1.00 0.00 H -ATOM 209 CB GLU F 1 5.323 2.528 2.964 1.00 0.00 C -ATOM 210 HB2 GLU F 1 5.553 2.755 4.006 1.00 0.00 H -ATOM 211 HB3 GLU F 1 6.201 2.045 2.587 1.00 0.00 H -ATOM 212 CG GLU F 1 5.220 3.835 2.230 1.00 0.00 C -ATOM 213 HG2 GLU F 1 4.431 4.443 2.674 1.00 0.00 H -ATOM 214 HG3 GLU F 1 6.185 4.372 2.440 1.00 0.00 H -ATOM 215 CD GLU F 1 4.936 3.801 0.795 1.00 0.00 C -ATOM 216 OE1 GLU F 1 4.627 2.711 0.284 1.00 0.00 O -ATOM 217 OE2 GLU F 1 5.219 4.940 0.116 1.00 0.00 O -ATOM 218 HE2 GLU F 1 4.871 4.750 -0.745 1.00 0.00 H -ATOM 219 C GLU F 1 3.939 0.530 3.792 1.00 0.00 C -ATOM 220 O GLU F 1 4.303 0.776 4.935 1.00 0.00 O -ATOM 221 N ALA F 2 3.533 -0.684 3.403 1.00 0.00 N -ATOM 222 H ALA F 2 2.876 -0.531 2.601 1.00 0.00 H -ATOM 223 CA ALA F 2 3.712 -2.039 4.001 1.00 0.00 C -ATOM 224 HA ALA F 2 4.524 -2.580 3.488 1.00 0.00 H -ATOM 225 CB ALA F 2 4.123 -2.006 5.501 1.00 0.00 C -ATOM 226 HB1 ALA F 2 5.056 -1.615 5.736 1.00 0.00 H -ATOM 227 HB2 ALA F 2 3.381 -1.575 6.204 1.00 0.00 H -ATOM 228 HB3 ALA F 2 4.161 -3.050 5.901 1.00 0.00 H -ATOM 229 C ALA F 2 2.377 -2.902 3.865 1.00 0.00 C -ATOM 230 O ALA F 2 1.333 -2.421 4.301 1.00 0.00 O -ATOM 231 N GLU F 3 2.468 -4.178 3.527 1.00 0.00 N -ATOM 232 H GLU F 3 1.646 -4.838 3.552 1.00 0.00 H -ATOM 233 CA GLU F 3 3.533 -4.689 2.594 1.00 0.00 C -ATOM 234 HA GLU F 3 4.008 -3.856 2.049 1.00 0.00 H -ATOM 235 CB GLU F 3 4.556 -5.310 3.525 1.00 0.00 C -ATOM 236 HB2 GLU F 3 4.752 -4.653 4.330 1.00 0.00 H -ATOM 237 HB3 GLU F 3 4.020 -6.127 4.046 1.00 0.00 H -ATOM 238 CG GLU F 3 5.886 -5.790 2.850 1.00 0.00 C -ATOM 239 HG2 GLU F 3 6.563 -5.813 3.719 1.00 0.00 H -ATOM 240 HG3 GLU F 3 5.726 -6.749 2.379 1.00 0.00 H -ATOM 241 CD GLU F 3 6.481 -4.890 1.754 1.00 0.00 C -ATOM 242 OE1 GLU F 3 7.115 -5.308 0.795 1.00 0.00 O -ATOM 243 OE2 GLU F 3 6.436 -3.559 1.993 1.00 0.00 O -ATOM 244 HE2 GLU F 3 6.824 -3.034 1.302 1.00 0.00 H -ATOM 245 C GLU F 3 3.030 -5.752 1.528 1.00 0.00 C -ATOM 246 O GLU F 3 2.457 -6.759 2.019 1.00 0.00 O -ATOM 247 OXT GLU F 3 3.313 -5.470 0.320 1.00 0.00 O +ATOM 203 N GLU F 1 1.508 -2.737 0.858 1.00 0.00 N +ATOM 204 H GLU F 1 1.878 -2.505 1.765 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.538 -3.698 0.562 1.00 0.00 H +ATOM 206 H3 GLU F 1 0.481 -2.639 1.054 1.00 0.00 H +ATOM 207 CA GLU F 1 1.895 -1.770 -0.208 1.00 0.00 C +ATOM 208 HA GLU F 1 1.295 -1.973 -1.129 1.00 0.00 H +ATOM 209 CB GLU F 1 1.476 -0.345 0.290 1.00 0.00 C +ATOM 210 HB2 GLU F 1 0.382 -0.420 0.358 1.00 0.00 H +ATOM 211 HB3 GLU F 1 1.870 -0.073 1.283 1.00 0.00 H +ATOM 212 CG GLU F 1 1.753 0.737 -0.807 1.00 0.00 C +ATOM 213 HG2 GLU F 1 1.736 0.206 -1.807 1.00 0.00 H +ATOM 214 HG3 GLU F 1 0.955 1.454 -0.886 1.00 0.00 H +ATOM 215 CD GLU F 1 3.101 1.516 -0.663 1.00 0.00 C +ATOM 216 OE1 GLU F 1 3.959 1.712 -1.555 1.00 0.00 O +ATOM 217 OE2 GLU F 1 3.223 2.027 0.595 1.00 0.00 O +ATOM 218 HE2 GLU F 1 4.097 2.433 0.673 1.00 0.00 H +ATOM 219 C GLU F 1 3.361 -1.921 -0.572 1.00 0.00 C +ATOM 220 O GLU F 1 3.611 -1.855 -1.758 1.00 0.00 O +ATOM 221 N ALA F 2 4.197 -2.262 0.378 1.00 0.00 N +ATOM 222 H ALA F 2 3.886 -2.424 1.349 1.00 0.00 H +ATOM 223 CA ALA F 2 5.641 -2.536 0.244 1.00 0.00 C +ATOM 224 HA ALA F 2 6.097 -2.040 -0.631 1.00 0.00 H +ATOM 225 CB ALA F 2 6.273 -1.998 1.543 1.00 0.00 C +ATOM 226 HB1 ALA F 2 5.947 -2.660 2.435 1.00 0.00 H +ATOM 227 HB2 ALA F 2 7.327 -1.993 1.442 1.00 0.00 H +ATOM 228 HB3 ALA F 2 5.841 -0.957 1.616 1.00 0.00 H +ATOM 229 C ALA F 2 5.871 -4.026 0.028 1.00 0.00 C +ATOM 230 O ALA F 2 6.917 -4.493 0.475 1.00 0.00 O +ATOM 231 N GLU F 3 4.853 -4.663 -0.528 1.00 0.00 N +ATOM 232 H GLU F 3 3.996 -4.108 -0.564 1.00 0.00 H +ATOM 233 CA GLU F 3 4.406 -6.034 -0.484 1.00 0.00 C +ATOM 234 HA GLU F 3 4.943 -6.714 -1.198 1.00 0.00 H +ATOM 235 CB GLU F 3 4.600 -6.500 0.988 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.609 -6.457 1.088 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.268 -5.858 1.778 1.00 0.00 H +ATOM 238 CG GLU F 3 4.149 -7.935 1.379 1.00 0.00 C +ATOM 239 HG2 GLU F 3 3.074 -7.802 1.315 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.564 -8.592 0.568 1.00 0.00 H +ATOM 241 CD GLU F 3 4.607 -8.469 2.781 1.00 0.00 C +ATOM 242 OE1 GLU F 3 4.605 -9.602 3.083 1.00 0.00 O +ATOM 243 OE2 GLU F 3 4.947 -7.465 3.718 1.00 0.00 O +ATOM 244 HE2 GLU F 3 5.054 -6.651 3.324 1.00 0.00 H +ATOM 245 C GLU F 3 2.924 -6.005 -0.841 1.00 0.00 C +ATOM 246 O GLU F 3 2.472 -6.955 -1.513 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.160 -5.062 -0.392 1.00 0.00 O TER 248 GLU F 3 -ATOM 249 N ALA G 1 2.884 -3.377 -1.283 1.00 0.00 N -ATOM 250 H ALA G 1 3.143 -4.118 -0.665 1.00 0.00 H -ATOM 251 H2 ALA G 1 2.184 -3.755 -1.882 1.00 0.00 H -ATOM 252 H3 ALA G 1 2.425 -2.785 -0.569 1.00 0.00 H -ATOM 253 CA ALA G 1 4.065 -2.696 -1.990 1.00 0.00 C -ATOM 254 HA ALA G 1 4.173 -1.706 -1.545 1.00 0.00 H -ATOM 255 CB ALA G 1 5.346 -3.411 -1.670 1.00 0.00 C -ATOM 256 HB1 ALA G 1 6.222 -2.772 -1.972 1.00 0.00 H -ATOM 257 HB2 ALA G 1 5.397 -3.562 -0.594 1.00 0.00 H -ATOM 258 HB3 ALA G 1 5.339 -4.329 -2.321 1.00 0.00 H -ATOM 259 C ALA G 1 3.993 -2.441 -3.501 1.00 0.00 C -ATOM 260 O ALA G 1 3.207 -3.139 -4.160 1.00 0.00 O -ATOM 261 N ALA G 2 4.734 -1.430 -3.976 1.00 0.00 N -ATOM 262 H ALA G 2 4.935 -0.821 -3.230 1.00 0.00 H -ATOM 263 CA ALA G 2 5.094 -0.970 -5.379 1.00 0.00 C -ATOM 264 HA ALA G 2 5.714 -1.809 -5.754 1.00 0.00 H -ATOM 265 CB ALA G 2 3.873 -0.820 -6.360 1.00 0.00 C -ATOM 266 HB1 ALA G 2 2.997 -0.478 -5.845 1.00 0.00 H -ATOM 267 HB2 ALA G 2 4.107 -0.106 -7.148 1.00 0.00 H -ATOM 268 HB3 ALA G 2 3.651 -1.766 -6.777 1.00 0.00 H -ATOM 269 C ALA G 2 5.948 0.257 -5.262 1.00 0.00 C -ATOM 270 O ALA G 2 5.513 1.353 -5.739 1.00 0.00 O -HETATM 271 N LYN G 3 7.064 0.155 -4.477 1.00 0.00 N -HETATM 272 H LYN G 3 7.419 -0.737 -4.223 1.00 0.00 H -HETATM 273 CA LYN G 3 7.917 1.204 -3.837 1.00 0.00 C -HETATM 274 HA LYN G 3 8.146 2.001 -4.596 1.00 0.00 H -HETATM 275 CB LYN G 3 7.219 1.981 -2.705 1.00 0.00 C -HETATM 276 HB2 LYN G 3 6.223 2.467 -2.984 1.00 0.00 H -HETATM 277 HB3 LYN G 3 7.806 2.901 -2.598 1.00 0.00 H -HETATM 278 CG LYN G 3 7.268 1.412 -1.284 1.00 0.00 C -HETATM 279 HG2 LYN G 3 6.993 2.237 -0.554 1.00 0.00 H -HETATM 280 HG3 LYN G 3 8.325 1.016 -1.023 1.00 0.00 H -HETATM 281 CD LYN G 3 6.242 0.252 -1.110 1.00 0.00 C -HETATM 282 HD2 LYN G 3 6.398 -0.411 -1.885 1.00 0.00 H -HETATM 283 HD3 LYN G 3 5.267 0.776 -1.153 1.00 0.00 H -HETATM 284 CE LYN G 3 6.388 -0.359 0.249 1.00 0.00 C -HETATM 285 HE2 LYN G 3 5.679 -1.158 0.279 1.00 0.00 H -HETATM 286 HE3 LYN G 3 6.084 0.347 1.001 1.00 0.00 H -HETATM 287 NZ LYN G 3 7.688 -1.052 0.516 1.00 0.00 N -HETATM 288 HZ2 LYN G 3 8.061 -1.381 -0.355 1.00 0.00 H -HETATM 289 HZ3 LYN G 3 7.483 -1.866 1.126 1.00 0.00 H -HETATM 290 C LYN G 3 9.250 0.632 -3.443 1.00 0.00 C -HETATM 291 O LYN G 3 9.316 -0.615 -3.492 1.00 0.00 O -HETATM 292 OXT LYN G 3 10.250 1.368 -3.482 1.00 0.00 O +ATOM 249 N ALA G 1 3.689 0.861 3.692 1.00 0.00 N +ATOM 250 H ALA G 1 3.511 0.662 4.654 1.00 0.00 H +ATOM 251 H2 ALA G 1 4.059 -0.108 3.342 1.00 0.00 H +ATOM 252 H3 ALA G 1 2.650 1.084 3.411 1.00 0.00 H +ATOM 253 CA ALA G 1 4.562 2.037 3.408 1.00 0.00 C +ATOM 254 HA ALA G 1 3.963 2.628 2.662 1.00 0.00 H +ATOM 255 CB ALA G 1 4.831 2.846 4.699 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.284 2.143 5.412 1.00 0.00 H +ATOM 257 HB2 ALA G 1 5.516 3.644 4.406 1.00 0.00 H +ATOM 258 HB3 ALA G 1 3.926 3.221 5.136 1.00 0.00 H +ATOM 259 C ALA G 1 5.858 1.720 2.618 1.00 0.00 C +ATOM 260 O ALA G 1 6.731 0.951 3.088 1.00 0.00 O +ATOM 261 N ALA G 2 5.914 2.360 1.498 1.00 0.00 N +ATOM 262 H ALA G 2 5.113 2.852 1.177 1.00 0.00 H +ATOM 263 CA ALA G 2 7.137 2.392 0.593 1.00 0.00 C +ATOM 264 HA ALA G 2 7.986 2.531 1.259 1.00 0.00 H +ATOM 265 CB ALA G 2 7.180 1.092 -0.215 1.00 0.00 C +ATOM 266 HB1 ALA G 2 6.183 0.838 -0.708 1.00 0.00 H +ATOM 267 HB2 ALA G 2 7.975 1.205 -1.021 1.00 0.00 H +ATOM 268 HB3 ALA G 2 7.482 0.297 0.500 1.00 0.00 H +ATOM 269 C ALA G 2 7.057 3.781 -0.200 1.00 0.00 C +ATOM 270 O ALA G 2 7.281 4.855 0.348 1.00 0.00 O +HETATM 271 N LYN G 3 6.557 3.631 -1.438 1.00 0.00 N +HETATM 272 H LYN G 3 6.273 2.721 -1.743 1.00 0.00 H +HETATM 273 CA LYN G 3 5.903 4.744 -2.178 1.00 0.00 C +HETATM 274 HA LYN G 3 5.335 4.171 -2.947 1.00 0.00 H +HETATM 275 CB LYN G 3 4.736 5.245 -1.292 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.073 6.011 -0.589 1.00 0.00 H +HETATM 277 HB3 LYN G 3 4.404 4.367 -0.774 1.00 0.00 H +HETATM 278 CG LYN G 3 3.620 5.921 -2.109 1.00 0.00 C +HETATM 279 HG2 LYN G 3 3.310 5.172 -2.846 1.00 0.00 H +HETATM 280 HG3 LYN G 3 3.993 6.820 -2.572 1.00 0.00 H +HETATM 281 CD LYN G 3 2.374 6.251 -1.216 1.00 0.00 C +HETATM 282 HD2 LYN G 3 2.015 5.334 -0.715 1.00 0.00 H +HETATM 283 HD3 LYN G 3 1.667 6.628 -1.898 1.00 0.00 H +HETATM 284 CE LYN G 3 2.627 7.353 -0.242 1.00 0.00 C +HETATM 285 HE2 LYN G 3 1.671 7.842 -0.125 1.00 0.00 H +HETATM 286 HE3 LYN G 3 3.297 8.091 -0.753 1.00 0.00 H +HETATM 287 NZ LYN G 3 3.120 6.952 1.030 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 4.066 6.708 0.729 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 2.663 6.079 1.243 1.00 0.00 H +HETATM 290 C LYN G 3 6.769 5.679 -3.025 1.00 0.00 C +HETATM 291 O LYN G 3 7.861 5.266 -3.527 1.00 0.00 O +HETATM 292 OXT LYN G 3 6.419 6.865 -3.197 1.00 0.00 O TER 293 LYN G 3 ENDMDL MODEL 5 -HETATM 1 H1 ACE A 1 -5.711 -0.831 -5.819 1.00 0.00 H -HETATM 2 CH3 ACE A 1 -6.019 -1.290 -4.868 1.00 0.00 C -HETATM 3 H2 ACE A 1 -5.378 -2.172 -4.663 1.00 0.00 H -HETATM 4 H3 ACE A 1 -7.079 -1.520 -4.922 1.00 0.00 H -HETATM 5 C ACE A 1 -5.809 -0.151 -3.854 1.00 0.00 C -HETATM 6 O ACE A 1 -6.296 -0.233 -2.747 1.00 0.00 O -ATOM 7 N CYS A 2 -5.021 0.875 -4.246 1.00 0.00 N -ATOM 8 H CYS A 2 -4.413 0.718 -5.005 1.00 0.00 H -ATOM 9 CA CYS A 2 -4.848 2.111 -3.437 1.00 0.00 C -ATOM 10 HA CYS A 2 -4.989 1.754 -2.459 1.00 0.00 H -ATOM 11 CB CYS A 2 -3.448 2.689 -3.796 1.00 0.00 C -ATOM 12 HB2 CYS A 2 -2.674 1.931 -3.769 1.00 0.00 H -ATOM 13 HB3 CYS A 2 -3.105 3.391 -2.996 1.00 0.00 H -ATOM 14 SG CYS A 2 -3.414 3.549 -5.410 1.00 0.00 S -ATOM 15 C CYS A 2 -5.929 3.244 -3.652 1.00 0.00 C -ATOM 16 O CYS A 2 -6.864 3.061 -4.441 1.00 0.00 O -HETATM 17 N NME A 3 -5.882 4.397 -2.925 1.00 0.00 N -HETATM 18 H NME A 3 -6.347 5.112 -3.417 1.00 0.00 H -HETATM 19 C NME A 3 -5.183 4.597 -1.691 1.00 0.00 C -HETATM 20 H1 NME A 3 -5.707 5.202 -0.956 1.00 0.00 H -HETATM 21 H2 NME A 3 -4.831 3.711 -1.218 1.00 0.00 H -HETATM 22 H3 NME A 3 -4.289 5.124 -1.981 1.00 0.00 H +HETATM 1 H1 ACE A 1 -9.921 0.478 2.626 1.00 0.00 H +HETATM 2 CH3 ACE A 1 -8.979 0.018 2.749 1.00 0.00 C +HETATM 3 H2 ACE A 1 -9.049 -1.009 2.456 1.00 0.00 H +HETATM 4 H3 ACE A 1 -8.670 -0.038 3.802 1.00 0.00 H +HETATM 5 C ACE A 1 -7.898 0.821 2.012 1.00 0.00 C +HETATM 6 O ACE A 1 -7.690 0.590 0.862 1.00 0.00 O +ATOM 7 N CYS A 2 -7.064 1.570 2.728 1.00 0.00 N +ATOM 8 H CYS A 2 -7.028 1.461 3.749 1.00 0.00 H +ATOM 9 CA CYS A 2 -5.833 2.097 2.148 1.00 0.00 C +ATOM 10 HA CYS A 2 -5.454 1.430 1.381 1.00 0.00 H +ATOM 11 CB CYS A 2 -6.263 3.504 1.725 1.00 0.00 C +ATOM 12 HB2 CYS A 2 -7.201 3.459 1.239 1.00 0.00 H +ATOM 13 HB3 CYS A 2 -6.476 4.019 2.627 1.00 0.00 H +ATOM 14 SG CYS A 2 -5.124 4.507 0.769 1.00 0.00 S +ATOM 15 C CYS A 2 -4.731 2.165 3.255 1.00 0.00 C +ATOM 16 O CYS A 2 -5.026 2.146 4.406 1.00 0.00 O +HETATM 17 N NME A 3 -3.436 2.386 2.878 1.00 0.00 N +HETATM 18 H NME A 3 -3.186 2.534 1.933 1.00 0.00 H +HETATM 19 C NME A 3 -2.326 2.357 3.839 1.00 0.00 C +HETATM 20 H1 NME A 3 -2.549 3.170 4.611 1.00 0.00 H +HETATM 21 H2 NME A 3 -2.101 1.386 4.271 1.00 0.00 H +HETATM 22 H3 NME A 3 -1.366 2.605 3.359 1.00 0.00 H TER 23 NME A 3 -HETATM 24 SG MTB B 1 -2.825 2.182 -6.766 1.00 0.00 S -HETATM 25 CB MTB B 1 -4.271 1.716 -7.683 1.00 0.00 C -HETATM 26 HB1 MTB B 1 -4.397 2.473 -8.465 1.00 0.00 H -HETATM 27 HB2 MTB B 1 -5.170 1.821 -7.081 1.00 0.00 H -HETATM 28 HB3 MTB B 1 -4.012 0.744 -8.064 1.00 0.00 H +HETATM 24 SG MTB B 1 -4.771 3.210 -0.736 1.00 0.00 S +HETATM 25 CB MTB B 1 -6.260 3.340 -1.893 1.00 0.00 C +HETATM 26 HB1 MTB B 1 -5.861 3.154 -2.874 1.00 0.00 H +HETATM 27 HB2 MTB B 1 -6.736 4.371 -1.844 1.00 0.00 H +HETATM 28 HB3 MTB B 1 -6.960 2.539 -1.790 1.00 0.00 H TER 29 MTB B 1 -HETATM 30 N NLE C 1 -6.390 -2.564 -0.567 1.00 0.00 N -HETATM 31 H1 NLE C 1 -5.698 -3.185 -0.953 1.00 0.00 H -HETATM 32 H2 NLE C 1 -7.237 -3.046 -0.324 1.00 0.00 H -HETATM 33 H3 NLE C 1 -6.583 -2.015 -1.460 1.00 0.00 H -HETATM 34 CA NLE C 1 -5.822 -1.882 0.615 1.00 0.00 C -HETATM 35 HA NLE C 1 -4.791 -1.511 0.354 1.00 0.00 H -HETATM 36 CB NLE C 1 -6.526 -0.574 0.926 1.00 0.00 C -HETATM 37 HB2 NLE C 1 -6.432 -0.422 2.021 1.00 0.00 H -HETATM 38 HB3 NLE C 1 -5.830 0.146 0.502 1.00 0.00 H -HETATM 39 CG NLE C 1 -7.991 -0.365 0.627 1.00 0.00 C -HETATM 40 HG2 NLE C 1 -8.570 -1.044 1.231 1.00 0.00 H -HETATM 41 HG3 NLE C 1 -8.153 -0.731 -0.458 1.00 0.00 H -HETATM 42 CD NLE C 1 -8.493 1.090 0.578 1.00 0.00 C -HETATM 43 HD2 NLE C 1 -9.448 1.170 0.148 1.00 0.00 H -HETATM 44 HD3 NLE C 1 -8.673 1.356 1.673 1.00 0.00 H -HETATM 45 CE NLE C 1 -7.607 2.156 -0.083 1.00 0.00 C -HETATM 46 HE1 NLE C 1 -8.125 3.131 0.118 1.00 0.00 H -HETATM 47 HE2 NLE C 1 -6.561 2.259 0.243 1.00 0.00 H -HETATM 48 HE3 NLE C 1 -7.645 1.956 -1.160 1.00 0.00 H -HETATM 49 C NLE C 1 -5.751 -2.735 1.827 1.00 0.00 C -HETATM 50 O NLE C 1 -6.688 -2.901 2.580 1.00 0.00 O -HETATM 51 N NLE C 2 -4.630 -3.354 1.985 1.00 0.00 N -HETATM 52 H NLE C 2 -4.001 -3.419 1.215 1.00 0.00 H -HETATM 53 CA NLE C 2 -4.110 -4.129 3.078 1.00 0.00 C -HETATM 54 HA NLE C 2 -4.990 -4.704 3.418 1.00 0.00 H -HETATM 55 CB NLE C 2 -3.037 -5.136 2.641 1.00 0.00 C -HETATM 56 HB2 NLE C 2 -2.761 -5.562 3.595 1.00 0.00 H -HETATM 57 HB3 NLE C 2 -3.417 -5.928 1.932 1.00 0.00 H -HETATM 58 CG NLE C 2 -1.792 -4.356 1.990 1.00 0.00 C -HETATM 59 HG2 NLE C 2 -1.309 -3.757 2.702 1.00 0.00 H -HETATM 60 HG3 NLE C 2 -2.101 -3.697 1.117 1.00 0.00 H -HETATM 61 CD NLE C 2 -0.808 -5.368 1.385 1.00 0.00 C -HETATM 62 HD2 NLE C 2 -0.043 -5.710 2.075 1.00 0.00 H -HETATM 63 HD3 NLE C 2 -1.288 -6.316 1.025 1.00 0.00 H -HETATM 64 CE NLE C 2 -0.018 -4.709 0.295 1.00 0.00 C -HETATM 65 HE1 NLE C 2 0.649 -5.436 -0.194 1.00 0.00 H -HETATM 66 HE2 NLE C 2 -0.689 -4.128 -0.460 1.00 0.00 H -HETATM 67 HE3 NLE C 2 0.487 -3.878 0.828 1.00 0.00 H -HETATM 68 C NLE C 2 -3.668 -3.356 4.388 1.00 0.00 C -HETATM 69 O NLE C 2 -3.730 -3.932 5.478 1.00 0.00 O -HETATM 70 N NLE C 3 -3.497 -2.049 4.351 1.00 0.00 N -HETATM 71 H NLE C 3 -3.849 -1.635 5.247 1.00 0.00 H -HETATM 72 CA NLE C 3 -2.169 -1.458 4.192 1.00 0.00 C -HETATM 73 HA NLE C 3 -1.397 -2.202 4.387 1.00 0.00 H -HETATM 74 CB NLE C 3 -1.968 -0.889 2.778 1.00 0.00 C -HETATM 75 HB2 NLE C 3 -0.983 -0.528 2.859 1.00 0.00 H -HETATM 76 HB3 NLE C 3 -2.064 -1.677 2.036 1.00 0.00 H -HETATM 77 CG NLE C 3 -3.011 0.240 2.392 1.00 0.00 C -HETATM 78 HG2 NLE C 3 -3.362 0.850 3.211 1.00 0.00 H -HETATM 79 HG3 NLE C 3 -3.908 -0.282 2.039 1.00 0.00 H -HETATM 80 CD NLE C 3 -2.505 1.206 1.290 1.00 0.00 C -HETATM 81 HD2 NLE C 3 -1.586 1.695 1.638 1.00 0.00 H -HETATM 82 HD3 NLE C 3 -2.220 0.570 0.444 1.00 0.00 H -HETATM 83 CE NLE C 3 -3.489 2.357 1.065 1.00 0.00 C -HETATM 84 HE1 NLE C 3 -4.421 1.951 0.870 1.00 0.00 H -HETATM 85 HE2 NLE C 3 -3.464 3.024 1.887 1.00 0.00 H -HETATM 86 HE3 NLE C 3 -3.280 2.883 0.153 1.00 0.00 H -HETATM 87 C NLE C 3 -2.090 -0.275 5.247 1.00 0.00 C -HETATM 88 O NLE C 3 -3.009 0.023 5.980 1.00 0.00 O -HETATM 89 N NLE C 4 -0.948 0.413 5.253 1.00 0.00 N -HETATM 90 H NLE C 4 -0.190 0.100 4.618 1.00 0.00 H -HETATM 91 CA NLE C 4 -0.919 1.854 5.674 1.00 0.00 C -HETATM 92 HA NLE C 4 -1.970 2.258 5.780 1.00 0.00 H -HETATM 93 CB NLE C 4 -0.062 2.201 6.923 1.00 0.00 C -HETATM 94 HB2 NLE C 4 0.009 3.301 7.078 1.00 0.00 H -HETATM 95 HB3 NLE C 4 -0.522 1.898 7.844 1.00 0.00 H -HETATM 96 CG NLE C 4 1.355 1.527 6.740 1.00 0.00 C -HETATM 97 HG2 NLE C 4 1.624 1.752 5.739 1.00 0.00 H -HETATM 98 HG3 NLE C 4 1.209 0.488 6.695 1.00 0.00 H -HETATM 99 CD NLE C 4 2.490 1.928 7.672 1.00 0.00 C -HETATM 100 HD2 NLE C 4 3.428 1.623 7.225 1.00 0.00 H -HETATM 101 HD3 NLE C 4 2.567 3.010 7.722 1.00 0.00 H -HETATM 102 CE NLE C 4 2.252 1.408 9.136 1.00 0.00 C -HETATM 103 HE1 NLE C 4 3.246 1.632 9.645 1.00 0.00 H -HETATM 104 HE2 NLE C 4 1.418 1.975 9.519 1.00 0.00 H -HETATM 105 HE3 NLE C 4 2.161 0.277 9.156 1.00 0.00 H -HETATM 106 C NLE C 4 -0.428 2.644 4.435 1.00 0.00 C -HETATM 107 O NLE C 4 0.122 2.073 3.514 1.00 0.00 O -HETATM 108 N NLE C 5 -0.647 3.957 4.453 1.00 0.00 N -HETATM 109 H NLE C 5 -0.973 4.396 5.287 1.00 0.00 H -HETATM 110 CA NLE C 5 -0.131 4.849 3.449 1.00 0.00 C -HETATM 111 HA NLE C 5 0.322 4.237 2.657 1.00 0.00 H -HETATM 112 CB NLE C 5 -1.301 5.704 2.965 1.00 0.00 C -HETATM 113 HB2 NLE C 5 -2.102 5.002 2.632 1.00 0.00 H -HETATM 114 HB3 NLE C 5 -1.566 6.351 3.768 1.00 0.00 H -HETATM 115 CG NLE C 5 -0.830 6.456 1.692 1.00 0.00 C -HETATM 116 HG2 NLE C 5 -0.461 5.725 0.920 1.00 0.00 H -HETATM 117 HG3 NLE C 5 -0.010 7.106 1.970 1.00 0.00 H -HETATM 118 CD NLE C 5 -1.906 7.421 1.064 1.00 0.00 C -HETATM 119 HD2 NLE C 5 -2.331 8.106 1.706 1.00 0.00 H -HETATM 120 HD3 NLE C 5 -1.278 7.896 0.313 1.00 0.00 H -HETATM 121 CE NLE C 5 -3.112 6.811 0.412 1.00 0.00 C -HETATM 122 HE1 NLE C 5 -3.644 6.246 1.110 1.00 0.00 H -HETATM 123 HE2 NLE C 5 -3.713 7.528 -0.108 1.00 0.00 H -HETATM 124 HE3 NLE C 5 -2.744 5.989 -0.226 1.00 0.00 H -HETATM 125 C NLE C 5 1.048 5.666 4.225 1.00 0.00 C -HETATM 126 O NLE C 5 0.573 6.504 5.052 1.00 0.00 O -HETATM 127 OXT NLE C 5 2.245 5.217 4.198 1.00 0.00 O +HETATM 30 N NLE C 1 -6.592 -1.378 -1.089 1.00 0.00 N +HETATM 31 H1 NLE C 1 -7.159 -1.097 -0.322 1.00 0.00 H +HETATM 32 H2 NLE C 1 -6.955 -0.939 -1.945 1.00 0.00 H +HETATM 33 H3 NLE C 1 -6.659 -2.417 -1.193 1.00 0.00 H +HETATM 34 CA NLE C 1 -5.257 -0.725 -0.751 1.00 0.00 C +HETATM 35 HA NLE C 1 -5.544 0.234 -0.275 1.00 0.00 H +HETATM 36 CB NLE C 1 -4.443 -1.558 0.356 1.00 0.00 C +HETATM 37 HB2 NLE C 1 -3.814 -2.267 -0.201 1.00 0.00 H +HETATM 38 HB3 NLE C 1 -3.719 -0.840 0.785 1.00 0.00 H +HETATM 39 CG NLE C 1 -5.271 -2.046 1.528 1.00 0.00 C +HETATM 40 HG2 NLE C 1 -5.851 -2.931 1.230 1.00 0.00 H +HETATM 41 HG3 NLE C 1 -5.854 -1.246 1.873 1.00 0.00 H +HETATM 42 CD NLE C 1 -4.375 -2.539 2.744 1.00 0.00 C +HETATM 43 HD2 NLE C 1 -4.912 -3.087 3.547 1.00 0.00 H +HETATM 44 HD3 NLE C 1 -3.626 -3.305 2.438 1.00 0.00 H +HETATM 45 CE NLE C 1 -3.777 -1.349 3.491 1.00 0.00 C +HETATM 46 HE1 NLE C 1 -4.517 -0.584 3.653 1.00 0.00 H +HETATM 47 HE2 NLE C 1 -3.483 -1.588 4.521 1.00 0.00 H +HETATM 48 HE3 NLE C 1 -2.945 -1.024 2.953 1.00 0.00 H +HETATM 49 C NLE C 1 -4.696 -0.048 -2.050 1.00 0.00 C +HETATM 50 O NLE C 1 -5.523 0.138 -2.937 1.00 0.00 O +HETATM 51 N NLE C 2 -3.474 0.449 -2.161 1.00 0.00 N +HETATM 52 H NLE C 2 -3.413 0.941 -3.062 1.00 0.00 H +HETATM 53 CA NLE C 2 -2.162 0.019 -1.514 1.00 0.00 C +HETATM 54 HA NLE C 2 -2.337 -1.025 -1.015 1.00 0.00 H +HETATM 55 CB NLE C 2 -1.065 -0.143 -2.586 1.00 0.00 C +HETATM 56 HB2 NLE C 2 -0.579 0.805 -2.715 1.00 0.00 H +HETATM 57 HB3 NLE C 2 -0.337 -0.824 -2.185 1.00 0.00 H +HETATM 58 CG NLE C 2 -1.409 -0.670 -4.047 1.00 0.00 C +HETATM 59 HG2 NLE C 2 -0.493 -0.876 -4.588 1.00 0.00 H +HETATM 60 HG3 NLE C 2 -1.913 0.246 -4.566 1.00 0.00 H +HETATM 61 CD NLE C 2 -2.186 -1.989 -4.077 1.00 0.00 C +HETATM 62 HD2 NLE C 2 -1.647 -2.843 -3.745 1.00 0.00 H +HETATM 63 HD3 NLE C 2 -3.037 -1.845 -3.437 1.00 0.00 H +HETATM 64 CE NLE C 2 -2.601 -2.295 -5.545 1.00 0.00 C +HETATM 65 HE1 NLE C 2 -3.338 -3.076 -5.495 1.00 0.00 H +HETATM 66 HE2 NLE C 2 -2.990 -1.372 -5.943 1.00 0.00 H +HETATM 67 HE3 NLE C 2 -1.772 -2.533 -6.144 1.00 0.00 H +HETATM 68 C NLE C 2 -1.757 0.954 -0.325 1.00 0.00 C +HETATM 69 O NLE C 2 -1.965 0.737 0.869 1.00 0.00 O +HETATM 70 N NLE C 3 -1.370 2.119 -0.794 1.00 0.00 N +HETATM 71 H NLE C 3 -1.204 2.168 -1.813 1.00 0.00 H +HETATM 72 CA NLE C 3 -1.151 3.414 -0.055 1.00 0.00 C +HETATM 73 HA NLE C 3 -2.043 3.545 0.543 1.00 0.00 H +HETATM 74 CB NLE C 3 0.036 3.387 0.888 1.00 0.00 C +HETATM 75 HB2 NLE C 3 0.032 2.478 1.476 1.00 0.00 H +HETATM 76 HB3 NLE C 3 0.930 3.445 0.239 1.00 0.00 H +HETATM 77 CG NLE C 3 0.200 4.662 1.677 1.00 0.00 C +HETATM 78 HG2 NLE C 3 -0.769 4.883 2.189 1.00 0.00 H +HETATM 79 HG3 NLE C 3 0.414 5.472 1.036 1.00 0.00 H +HETATM 80 CD NLE C 3 1.337 4.417 2.620 1.00 0.00 C +HETATM 81 HD2 NLE C 3 1.323 3.393 3.104 1.00 0.00 H +HETATM 82 HD3 NLE C 3 2.338 4.550 2.104 1.00 0.00 H +HETATM 83 CE NLE C 3 1.210 5.434 3.781 1.00 0.00 C +HETATM 84 HE1 NLE C 3 2.068 5.328 4.437 1.00 0.00 H +HETATM 85 HE2 NLE C 3 1.297 6.399 3.368 1.00 0.00 H +HETATM 86 HE3 NLE C 3 0.268 5.194 4.314 1.00 0.00 H +HETATM 87 C NLE C 3 -1.041 4.600 -1.019 1.00 0.00 C +HETATM 88 O NLE C 3 -1.543 5.639 -0.662 1.00 0.00 O +HETATM 89 N NLE C 4 -0.318 4.296 -2.113 1.00 0.00 N +HETATM 90 H NLE C 4 0.143 3.436 -2.045 1.00 0.00 H +HETATM 91 CA NLE C 4 -0.740 4.774 -3.386 1.00 0.00 C +HETATM 92 HA NLE C 4 -1.131 5.774 -3.378 1.00 0.00 H +HETATM 93 CB NLE C 4 0.440 4.694 -4.403 1.00 0.00 C +HETATM 94 HB2 NLE C 4 0.183 5.320 -5.240 1.00 0.00 H +HETATM 95 HB3 NLE C 4 1.247 5.198 -3.846 1.00 0.00 H +HETATM 96 CG NLE C 4 0.944 3.368 -5.009 1.00 0.00 C +HETATM 97 HG2 NLE C 4 1.646 3.694 -5.798 1.00 0.00 H +HETATM 98 HG3 NLE C 4 0.122 2.798 -5.443 1.00 0.00 H +HETATM 99 CD NLE C 4 1.747 2.516 -4.062 1.00 0.00 C +HETATM 100 HD2 NLE C 4 2.616 3.029 -3.632 1.00 0.00 H +HETATM 101 HD3 NLE C 4 0.985 2.230 -3.332 1.00 0.00 H +HETATM 102 CE NLE C 4 2.272 1.196 -4.625 1.00 0.00 C +HETATM 103 HE1 NLE C 4 3.013 1.311 -5.394 1.00 0.00 H +HETATM 104 HE2 NLE C 4 2.884 0.656 -3.877 1.00 0.00 H +HETATM 105 HE3 NLE C 4 1.441 0.587 -4.948 1.00 0.00 H +HETATM 106 C NLE C 4 -1.905 3.851 -3.880 1.00 0.00 C +HETATM 107 O NLE C 4 -1.929 2.662 -3.652 1.00 0.00 O +HETATM 108 N NLE C 5 -2.843 4.495 -4.566 1.00 0.00 N +HETATM 109 H NLE C 5 -3.395 3.912 -5.185 1.00 0.00 H +HETATM 110 CA NLE C 5 -3.730 5.553 -3.976 1.00 0.00 C +HETATM 111 HA NLE C 5 -3.787 5.401 -2.934 1.00 0.00 H +HETATM 112 CB NLE C 5 -3.152 6.895 -4.299 1.00 0.00 C +HETATM 113 HB2 NLE C 5 -2.213 6.832 -4.863 1.00 0.00 H +HETATM 114 HB3 NLE C 5 -3.770 7.421 -4.965 1.00 0.00 H +HETATM 115 CG NLE C 5 -2.977 7.865 -3.100 1.00 0.00 C +HETATM 116 HG2 NLE C 5 -2.729 8.847 -3.577 1.00 0.00 H +HETATM 117 HG3 NLE C 5 -2.099 7.529 -2.533 1.00 0.00 H +HETATM 118 CD NLE C 5 -4.135 8.219 -2.170 1.00 0.00 C +HETATM 119 HD2 NLE C 5 -4.900 8.879 -2.604 1.00 0.00 H +HETATM 120 HD3 NLE C 5 -4.602 7.279 -1.867 1.00 0.00 H +HETATM 121 CE NLE C 5 -3.737 8.956 -0.863 1.00 0.00 C +HETATM 122 HE1 NLE C 5 -3.544 9.989 -1.218 1.00 0.00 H +HETATM 123 HE2 NLE C 5 -4.572 8.776 -0.171 1.00 0.00 H +HETATM 124 HE3 NLE C 5 -2.876 8.526 -0.266 1.00 0.00 H +HETATM 125 C NLE C 5 -5.190 5.493 -4.502 1.00 0.00 C +HETATM 126 O NLE C 5 -6.105 6.164 -3.935 1.00 0.00 O +HETATM 127 OXT NLE C 5 -5.455 4.643 -5.402 1.00 0.00 O TER 128 NLE C 5 -HETATM 129 N XXX D 1 0.608 -1.745 -5.590 1.00 0.00 N -HETATM 130 H XXX D 1 1.096 -1.563 -4.773 1.00 0.00 H -HETATM 131 H2 XXX D 1 0.226 -2.650 -5.504 1.00 0.00 H -HETATM 132 H3 XXX D 1 1.223 -1.882 -6.366 1.00 0.00 H -HETATM 133 CA XXX D 1 -0.495 -0.714 -5.908 1.00 0.00 C -HETATM 134 HA XXX D 1 -0.078 0.321 -5.811 1.00 0.00 H -HETATM 135 CB XXX D 1 -1.028 -0.850 -7.427 1.00 0.00 C -HETATM 136 HB2 XXX D 1 -1.135 0.188 -7.819 1.00 0.00 H -HETATM 137 HB3 XXX D 1 -2.046 -1.244 -7.539 1.00 0.00 H -HETATM 138 CG XXX D 1 -0.167 -1.555 -8.510 1.00 0.00 C -HETATM 139 OD1 XXX D 1 0.794 -2.343 -8.219 1.00 0.00 O -HETATM 140 OD2 XXX D 1 -0.521 -1.421 -9.796 1.00 0.00 O -HETATM 141 HD2 XXX D 1 -0.059 -2.040 -10.371 1.00 0.00 H -HETATM 142 C XXX D 1 -1.656 -0.793 -4.907 1.00 0.00 C -HETATM 143 O XXX D 1 -2.814 -0.951 -5.236 1.00 0.00 O -ATOM 144 N ALA D 2 -1.186 -0.629 -3.652 1.00 0.00 N -ATOM 145 H ALA D 2 -0.263 -0.220 -3.738 1.00 0.00 H -ATOM 146 CA ALA D 2 -1.587 -1.361 -2.483 1.00 0.00 C -ATOM 147 HA ALA D 2 -0.903 -1.133 -1.680 1.00 0.00 H -ATOM 148 CB ALA D 2 -2.962 -1.022 -2.054 1.00 0.00 C -ATOM 149 HB1 ALA D 2 -3.072 0.037 -1.913 1.00 0.00 H -ATOM 150 HB2 ALA D 2 -3.773 -1.337 -2.718 1.00 0.00 H -ATOM 151 HB3 ALA D 2 -3.029 -1.406 -1.019 1.00 0.00 H -ATOM 152 C ALA D 2 -1.106 -2.783 -2.810 1.00 0.00 C -ATOM 153 O ALA D 2 0.103 -2.970 -2.837 1.00 0.00 O -HETATM 154 N XXX D 3 -1.814 -3.857 -2.973 1.00 0.00 N -HETATM 155 H XXX D 3 -1.283 -4.721 -2.858 1.00 0.00 H -HETATM 156 CA XXX D 3 -3.195 -3.835 -3.478 1.00 0.00 C -HETATM 157 HA XXX D 3 -3.362 -2.841 -3.922 1.00 0.00 H -HETATM 158 CB XXX D 3 -3.348 -4.917 -4.622 1.00 0.00 C -HETATM 159 HB2 XXX D 3 -4.425 -5.075 -4.710 1.00 0.00 H -HETATM 160 HB3 XXX D 3 -2.795 -5.813 -4.169 1.00 0.00 H -HETATM 161 CG XXX D 3 -2.641 -4.633 -5.928 1.00 0.00 C -HETATM 162 OD1 XXX D 3 -3.216 -4.504 -6.980 1.00 0.00 O -HETATM 163 OD2 XXX D 3 -1.351 -4.281 -5.758 1.00 0.00 O -HETATM 164 HD1 XXX D 3 -0.997 -3.843 -6.549 1.00 0.00 H -HETATM 165 C XXX D 3 -4.303 -3.965 -2.385 1.00 0.00 C -HETATM 166 O XXX D 3 -5.558 -4.044 -2.624 1.00 0.00 O -HETATM 167 OXT XXX D 3 -3.936 -3.866 -1.164 1.00 0.00 O +HETATM 129 N XXX D 1 -0.633 -5.501 -3.651 1.00 0.00 N +HETATM 130 H XXX D 1 -1.246 -6.307 -3.452 1.00 0.00 H +HETATM 131 H2 XXX D 1 -1.272 -4.883 -4.131 1.00 0.00 H +HETATM 132 H3 XXX D 1 -0.128 -5.810 -4.450 1.00 0.00 H +HETATM 133 CA XXX D 1 0.170 -4.866 -2.514 1.00 0.00 C +HETATM 134 HA XXX D 1 0.662 -5.761 -2.075 1.00 0.00 H +HETATM 135 CB XXX D 1 1.172 -3.809 -3.119 1.00 0.00 C +HETATM 136 HB2 XXX D 1 2.143 -4.003 -2.684 1.00 0.00 H +HETATM 137 HB3 XXX D 1 0.840 -2.854 -2.835 1.00 0.00 H +HETATM 138 CG XXX D 1 1.432 -3.769 -4.550 1.00 0.00 C +HETATM 139 OD1 XXX D 1 1.507 -4.782 -5.275 1.00 0.00 O +HETATM 140 OD2 XXX D 1 1.557 -2.602 -5.156 1.00 0.00 O +HETATM 141 HD2 XXX D 1 1.768 -2.561 -6.067 1.00 0.00 H +HETATM 142 C XXX D 1 -0.680 -4.377 -1.313 1.00 0.00 C +HETATM 143 O XXX D 1 -0.903 -3.172 -1.239 1.00 0.00 O +ATOM 144 N ALA D 2 -1.120 -5.235 -0.381 1.00 0.00 N +ATOM 145 H ALA D 2 -1.318 -4.733 0.446 1.00 0.00 H +ATOM 146 CA ALA D 2 -1.531 -6.661 -0.487 1.00 0.00 C +ATOM 147 HA ALA D 2 -0.555 -7.195 -0.765 1.00 0.00 H +ATOM 148 CB ALA D 2 -2.062 -7.330 0.823 1.00 0.00 C +ATOM 149 HB1 ALA D 2 -2.961 -6.797 1.185 1.00 0.00 H +ATOM 150 HB2 ALA D 2 -2.319 -8.344 0.614 1.00 0.00 H +ATOM 151 HB3 ALA D 2 -1.311 -7.269 1.614 1.00 0.00 H +ATOM 152 C ALA D 2 -2.610 -6.742 -1.636 1.00 0.00 C +ATOM 153 O ALA D 2 -2.413 -7.401 -2.646 1.00 0.00 O +HETATM 154 N XXX D 3 -3.726 -6.049 -1.453 1.00 0.00 N +HETATM 155 H XXX D 3 -4.036 -5.716 -0.605 1.00 0.00 H +HETATM 156 CA XXX D 3 -4.481 -5.324 -2.524 1.00 0.00 C +HETATM 157 HA XXX D 3 -3.759 -4.629 -2.872 1.00 0.00 H +HETATM 158 CB XXX D 3 -5.099 -6.084 -3.738 1.00 0.00 C +HETATM 159 HB2 XXX D 3 -5.927 -5.657 -4.211 1.00 0.00 H +HETATM 160 HB3 XXX D 3 -5.423 -7.046 -3.390 1.00 0.00 H +HETATM 161 CG XXX D 3 -4.057 -6.256 -4.806 1.00 0.00 C +HETATM 162 OD1 XXX D 3 -3.018 -5.596 -4.830 1.00 0.00 O +HETATM 163 OD2 XXX D 3 -4.372 -7.134 -5.761 1.00 0.00 O +HETATM 164 HD1 XXX D 3 -3.986 -6.867 -6.592 1.00 0.00 H +HETATM 165 C XXX D 3 -5.611 -4.385 -1.913 1.00 0.00 C +HETATM 166 O XXX D 3 -6.160 -3.470 -2.592 1.00 0.00 O +HETATM 167 OXT XXX D 3 -5.741 -4.371 -0.664 1.00 0.00 O TER 168 XXX D 3 -HETATM 169 N CYM E 1 2.513 2.865 -5.403 1.00 0.00 N -HETATM 170 H1 CYM E 1 2.436 2.622 -6.387 1.00 0.00 H -HETATM 171 H2 CYM E 1 3.425 2.958 -4.922 1.00 0.00 H -HETATM 172 H3 CYM E 1 2.033 2.004 -4.980 1.00 0.00 H -HETATM 173 CA CYM E 1 1.536 3.981 -5.310 1.00 0.00 C -HETATM 174 HA CYM E 1 1.978 4.892 -5.674 1.00 0.00 H -HETATM 175 CB CYM E 1 0.407 3.538 -6.177 1.00 0.00 C -HETATM 176 HB2 CYM E 1 0.000 2.696 -5.629 1.00 0.00 H -HETATM 177 HB3 CYM E 1 -0.389 4.289 -6.370 1.00 0.00 H -HETATM 178 SG CYM E 1 1.088 2.990 -7.802 1.00 0.00 S -HETATM 179 C CYM E 1 1.033 4.355 -3.937 1.00 0.00 C -HETATM 180 O CYM E 1 0.488 5.489 -3.925 1.00 0.00 O -ATOM 181 N ALA E 2 1.222 3.619 -2.872 1.00 0.00 N -ATOM 182 H ALA E 2 1.720 2.742 -2.994 1.00 0.00 H -ATOM 183 CA ALA E 2 0.768 3.933 -1.490 1.00 0.00 C -ATOM 184 HA ALA E 2 1.037 5.007 -1.327 1.00 0.00 H -ATOM 185 CB ALA E 2 -0.772 3.691 -1.222 1.00 0.00 C -ATOM 186 HB1 ALA E 2 -1.071 2.678 -1.547 1.00 0.00 H -ATOM 187 HB2 ALA E 2 -0.906 3.683 -0.123 1.00 0.00 H -ATOM 188 HB3 ALA E 2 -1.539 4.379 -1.747 1.00 0.00 H -ATOM 189 C ALA E 2 1.606 3.239 -0.405 1.00 0.00 C -ATOM 190 O ALA E 2 1.669 3.681 0.717 1.00 0.00 O -HETATM 191 N CYM E 3 2.257 2.150 -0.687 1.00 0.00 N -HETATM 192 H CYM E 3 2.965 2.128 0.077 1.00 0.00 H -HETATM 193 CA CYM E 3 1.505 0.861 -0.840 1.00 0.00 C -HETATM 194 HA CYM E 3 0.445 1.100 -0.849 1.00 0.00 H -HETATM 195 CB CYM E 3 1.925 -0.016 -2.027 1.00 0.00 C -HETATM 196 HB2 CYM E 3 2.970 -0.235 -1.894 1.00 0.00 H -HETATM 197 HB3 CYM E 3 1.403 -0.942 -1.994 1.00 0.00 H -HETATM 198 SG CYM E 3 1.548 0.668 -3.675 1.00 0.00 S -HETATM 199 C CYM E 3 1.709 -0.068 0.395 1.00 0.00 C -HETATM 200 O CYM E 3 1.587 -1.336 0.260 1.00 0.00 O -HETATM 201 OXT CYM E 3 1.979 0.403 1.517 1.00 0.00 O +HETATM 169 N CYM E 1 3.283 -5.128 4.205 1.00 0.00 N +HETATM 170 H1 CYM E 1 3.223 -4.246 3.711 1.00 0.00 H +HETATM 171 H2 CYM E 1 3.231 -4.864 5.157 1.00 0.00 H +HETATM 172 H3 CYM E 1 4.194 -5.515 3.999 1.00 0.00 H +HETATM 173 CA CYM E 1 2.164 -6.062 3.905 1.00 0.00 C +HETATM 174 HA CYM E 1 2.449 -6.698 3.022 1.00 0.00 H +HETATM 175 CB CYM E 1 2.016 -7.066 5.059 1.00 0.00 C +HETATM 176 HB2 CYM E 1 1.082 -7.656 4.971 1.00 0.00 H +HETATM 177 HB3 CYM E 1 2.902 -7.742 5.186 1.00 0.00 H +HETATM 178 SG CYM E 1 1.826 -5.972 6.560 1.00 0.00 S +HETATM 179 C CYM E 1 0.914 -5.399 3.471 1.00 0.00 C +HETATM 180 O CYM E 1 0.686 -5.329 2.296 1.00 0.00 O +ATOM 181 N ALA E 2 0.099 -4.920 4.397 1.00 0.00 N +ATOM 182 H ALA E 2 0.426 -5.021 5.307 1.00 0.00 H +ATOM 183 CA ALA E 2 -1.107 -4.217 4.103 1.00 0.00 C +ATOM 184 HA ALA E 2 -1.743 -4.884 3.604 1.00 0.00 H +ATOM 185 CB ALA E 2 -1.841 -3.838 5.413 1.00 0.00 C +ATOM 186 HB1 ALA E 2 -1.940 -4.663 6.142 1.00 0.00 H +ATOM 187 HB2 ALA E 2 -1.292 -3.084 5.921 1.00 0.00 H +ATOM 188 HB3 ALA E 2 -2.910 -3.618 5.177 1.00 0.00 H +ATOM 189 C ALA E 2 -0.789 -3.107 3.003 1.00 0.00 C +ATOM 190 O ALA E 2 -1.174 -3.182 1.877 1.00 0.00 O +HETATM 191 N CYM E 3 -0.030 -2.047 3.303 1.00 0.00 N +HETATM 192 H CYM E 3 -0.004 -1.203 2.662 1.00 0.00 H +HETATM 193 CA CYM E 3 0.632 -1.594 4.542 1.00 0.00 C +HETATM 194 HA CYM E 3 0.100 -1.688 5.531 1.00 0.00 H +HETATM 195 CB CYM E 3 2.083 -2.197 4.747 1.00 0.00 C +HETATM 196 HB2 CYM E 3 2.615 -1.791 5.575 1.00 0.00 H +HETATM 197 HB3 CYM E 3 2.031 -3.243 4.982 1.00 0.00 H +HETATM 198 SG CYM E 3 3.245 -2.212 3.256 1.00 0.00 S +HETATM 199 C CYM E 3 0.991 -0.102 4.324 1.00 0.00 C +HETATM 200 O CYM E 3 1.041 0.285 3.131 1.00 0.00 O +HETATM 201 OXT CYM E 3 1.264 0.592 5.331 1.00 0.00 O TER 202 CYM E 3 -ATOM 203 N GLU F 1 2.772 2.670 2.994 1.00 0.00 N -ATOM 204 H GLU F 1 2.771 3.191 2.113 1.00 0.00 H -ATOM 205 H2 GLU F 1 2.890 3.451 3.590 1.00 0.00 H -ATOM 206 H3 GLU F 1 1.871 2.193 3.003 1.00 0.00 H -ATOM 207 CA GLU F 1 4.001 1.796 3.000 1.00 0.00 C -ATOM 208 HA GLU F 1 4.054 1.211 2.080 1.00 0.00 H -ATOM 209 CB GLU F 1 5.283 2.674 3.038 1.00 0.00 C -ATOM 210 HB2 GLU F 1 5.436 3.010 4.051 1.00 0.00 H -ATOM 211 HB3 GLU F 1 6.147 2.091 2.743 1.00 0.00 H -ATOM 212 CG GLU F 1 5.142 4.000 2.240 1.00 0.00 C -ATOM 213 HG2 GLU F 1 4.135 4.473 2.274 1.00 0.00 H -ATOM 214 HG3 GLU F 1 5.837 4.689 2.699 1.00 0.00 H -ATOM 215 CD GLU F 1 5.451 3.853 0.749 1.00 0.00 C -ATOM 216 OE1 GLU F 1 4.739 3.143 0.020 1.00 0.00 O -ATOM 217 OE2 GLU F 1 6.600 4.565 0.374 1.00 0.00 O -ATOM 218 HE2 GLU F 1 6.851 4.354 -0.530 1.00 0.00 H -ATOM 219 C GLU F 1 4.089 0.642 4.030 1.00 0.00 C -ATOM 220 O GLU F 1 4.813 0.828 5.048 1.00 0.00 O -ATOM 221 N ALA F 2 3.298 -0.429 3.724 1.00 0.00 N -ATOM 222 H ALA F 2 2.624 -0.249 2.999 1.00 0.00 H -ATOM 223 CA ALA F 2 3.352 -1.765 4.310 1.00 0.00 C -ATOM 224 HA ALA F 2 4.229 -2.262 3.986 1.00 0.00 H -ATOM 225 CB ALA F 2 3.403 -1.686 5.887 1.00 0.00 C -ATOM 226 HB1 ALA F 2 4.431 -1.380 6.071 1.00 0.00 H -ATOM 227 HB2 ALA F 2 2.887 -0.843 6.325 1.00 0.00 H -ATOM 228 HB3 ALA F 2 3.056 -2.612 6.336 1.00 0.00 H -ATOM 229 C ALA F 2 2.122 -2.597 3.967 1.00 0.00 C -ATOM 230 O ALA F 2 1.026 -2.172 4.303 1.00 0.00 O -ATOM 231 N GLU F 3 2.218 -3.812 3.416 1.00 0.00 N -ATOM 232 H GLU F 3 1.343 -4.362 3.509 1.00 0.00 H -ATOM 233 CA GLU F 3 3.384 -4.428 2.783 1.00 0.00 C -ATOM 234 HA GLU F 3 3.859 -3.659 2.197 1.00 0.00 H -ATOM 235 CB GLU F 3 4.285 -5.017 3.898 1.00 0.00 C -ATOM 236 HB2 GLU F 3 4.372 -4.327 4.768 1.00 0.00 H -ATOM 237 HB3 GLU F 3 3.858 -5.965 4.348 1.00 0.00 H -ATOM 238 CG GLU F 3 5.697 -5.230 3.304 1.00 0.00 C -ATOM 239 HG2 GLU F 3 6.310 -5.593 4.116 1.00 0.00 H -ATOM 240 HG3 GLU F 3 5.684 -5.915 2.498 1.00 0.00 H -ATOM 241 CD GLU F 3 6.397 -4.020 2.564 1.00 0.00 C -ATOM 242 OE1 GLU F 3 6.838 -4.076 1.433 1.00 0.00 O -ATOM 243 OE2 GLU F 3 6.479 -2.877 3.291 1.00 0.00 O -ATOM 244 HE2 GLU F 3 6.904 -2.147 2.888 1.00 0.00 H -ATOM 245 C GLU F 3 2.959 -5.523 1.761 1.00 0.00 C -ATOM 246 O GLU F 3 2.326 -6.487 2.288 1.00 0.00 O -ATOM 247 OXT GLU F 3 3.214 -5.505 0.494 1.00 0.00 O +ATOM 203 N GLU F 1 1.419 -2.806 0.981 1.00 0.00 N +ATOM 204 H GLU F 1 1.929 -2.557 1.819 1.00 0.00 H +ATOM 205 H2 GLU F 1 1.620 -3.782 0.806 1.00 0.00 H +ATOM 206 H3 GLU F 1 0.396 -2.658 1.139 1.00 0.00 H +ATOM 207 CA GLU F 1 1.790 -1.915 -0.211 1.00 0.00 C +ATOM 208 HA GLU F 1 1.112 -2.208 -1.073 1.00 0.00 H +ATOM 209 CB GLU F 1 1.554 -0.387 0.156 1.00 0.00 C +ATOM 210 HB2 GLU F 1 0.490 -0.276 0.333 1.00 0.00 H +ATOM 211 HB3 GLU F 1 2.094 -0.250 1.075 1.00 0.00 H +ATOM 212 CG GLU F 1 2.024 0.673 -0.859 1.00 0.00 C +ATOM 213 HG2 GLU F 1 2.117 0.178 -1.822 1.00 0.00 H +ATOM 214 HG3 GLU F 1 1.288 1.409 -0.928 1.00 0.00 H +ATOM 215 CD GLU F 1 3.320 1.499 -0.576 1.00 0.00 C +ATOM 216 OE1 GLU F 1 4.154 1.709 -1.417 1.00 0.00 O +ATOM 217 OE2 GLU F 1 3.396 1.861 0.753 1.00 0.00 O +ATOM 218 HE2 GLU F 1 4.083 2.525 0.864 1.00 0.00 H +ATOM 219 C GLU F 1 3.253 -2.027 -0.723 1.00 0.00 C +ATOM 220 O GLU F 1 3.480 -2.146 -1.936 1.00 0.00 O +ATOM 221 N ALA F 2 4.196 -2.019 0.214 1.00 0.00 N +ATOM 222 H ALA F 2 3.943 -1.813 1.173 1.00 0.00 H +ATOM 223 CA ALA F 2 5.602 -2.372 -0.085 1.00 0.00 C +ATOM 224 HA ALA F 2 5.938 -1.771 -0.974 1.00 0.00 H +ATOM 225 CB ALA F 2 6.505 -1.904 1.070 1.00 0.00 C +ATOM 226 HB1 ALA F 2 6.299 -2.406 2.047 1.00 0.00 H +ATOM 227 HB2 ALA F 2 7.483 -1.965 0.789 1.00 0.00 H +ATOM 228 HB3 ALA F 2 6.265 -0.831 1.234 1.00 0.00 H +ATOM 229 C ALA F 2 5.782 -3.881 -0.340 1.00 0.00 C +ATOM 230 O ALA F 2 6.829 -4.462 -0.176 1.00 0.00 O +ATOM 231 N GLU F 3 4.688 -4.554 -0.759 1.00 0.00 N +ATOM 232 H GLU F 3 4.067 -4.070 -1.465 1.00 0.00 H +ATOM 233 CA GLU F 3 4.329 -5.933 -0.411 1.00 0.00 C +ATOM 234 HA GLU F 3 4.918 -6.630 -0.990 1.00 0.00 H +ATOM 235 CB GLU F 3 4.564 -6.227 1.079 1.00 0.00 C +ATOM 236 HB2 GLU F 3 5.669 -6.205 1.270 1.00 0.00 H +ATOM 237 HB3 GLU F 3 4.146 -5.513 1.778 1.00 0.00 H +ATOM 238 CG GLU F 3 4.167 -7.677 1.393 1.00 0.00 C +ATOM 239 HG2 GLU F 3 3.138 -7.846 1.410 1.00 0.00 H +ATOM 240 HG3 GLU F 3 4.538 -8.396 0.675 1.00 0.00 H +ATOM 241 CD GLU F 3 4.667 -8.175 2.730 1.00 0.00 C +ATOM 242 OE1 GLU F 3 4.374 -9.290 3.153 1.00 0.00 O +ATOM 243 OE2 GLU F 3 5.423 -7.359 3.521 1.00 0.00 O +ATOM 244 HE2 GLU F 3 5.618 -6.492 3.139 1.00 0.00 H +ATOM 245 C GLU F 3 2.771 -6.033 -0.755 1.00 0.00 C +ATOM 246 O GLU F 3 2.287 -7.132 -1.052 1.00 0.00 O +ATOM 247 OXT GLU F 3 2.057 -5.022 -0.552 1.00 0.00 O TER 248 GLU F 3 -ATOM 249 N ALA G 1 2.673 -3.338 -1.298 1.00 0.00 N -ATOM 250 H ALA G 1 2.822 -4.279 -0.929 1.00 0.00 H -ATOM 251 H2 ALA G 1 1.825 -3.299 -1.880 1.00 0.00 H -ATOM 252 H3 ALA G 1 2.340 -2.775 -0.495 1.00 0.00 H -ATOM 253 CA ALA G 1 3.902 -2.817 -1.869 1.00 0.00 C -ATOM 254 HA ALA G 1 4.129 -1.838 -1.361 1.00 0.00 H -ATOM 255 CB ALA G 1 4.985 -3.899 -1.481 1.00 0.00 C -ATOM 256 HB1 ALA G 1 5.950 -3.353 -1.684 1.00 0.00 H -ATOM 257 HB2 ALA G 1 4.940 -4.161 -0.428 1.00 0.00 H -ATOM 258 HB3 ALA G 1 4.974 -4.796 -2.066 1.00 0.00 H -ATOM 259 C ALA G 1 3.825 -2.471 -3.367 1.00 0.00 C -ATOM 260 O ALA G 1 2.847 -2.747 -3.996 1.00 0.00 O -ATOM 261 N ALA G 2 4.809 -1.794 -3.979 1.00 0.00 N -ATOM 262 H ALA G 2 5.525 -1.618 -3.276 1.00 0.00 H -ATOM 263 CA ALA G 2 4.938 -1.134 -5.238 1.00 0.00 C -ATOM 264 HA ALA G 2 5.712 -1.602 -5.784 1.00 0.00 H -ATOM 265 CB ALA G 2 3.684 -0.919 -6.109 1.00 0.00 C -ATOM 266 HB1 ALA G 2 2.934 -0.178 -5.751 1.00 0.00 H -ATOM 267 HB2 ALA G 2 4.006 -0.612 -7.092 1.00 0.00 H -ATOM 268 HB3 ALA G 2 3.208 -1.884 -6.255 1.00 0.00 H -ATOM 269 C ALA G 2 5.663 0.145 -4.920 1.00 0.00 C -ATOM 270 O ALA G 2 5.383 1.167 -5.537 1.00 0.00 O -HETATM 271 N LYN G 3 6.686 0.002 -4.066 1.00 0.00 N -HETATM 272 H LYN G 3 6.869 -0.981 -3.890 1.00 0.00 H -HETATM 273 CA LYN G 3 7.717 0.933 -3.691 1.00 0.00 C -HETATM 274 HA LYN G 3 7.732 1.648 -4.573 1.00 0.00 H -HETATM 275 CB LYN G 3 7.314 1.736 -2.491 1.00 0.00 C -HETATM 276 HB2 LYN G 3 6.453 2.267 -2.755 1.00 0.00 H -HETATM 277 HB3 LYN G 3 8.229 2.468 -2.395 1.00 0.00 H -HETATM 278 CG LYN G 3 7.033 1.046 -1.194 1.00 0.00 C -HETATM 279 HG2 LYN G 3 6.762 1.843 -0.513 1.00 0.00 H -HETATM 280 HG3 LYN G 3 7.967 0.677 -0.764 1.00 0.00 H -HETATM 281 CD LYN G 3 6.016 -0.078 -0.947 1.00 0.00 C -HETATM 282 HD2 LYN G 3 6.406 -0.959 -1.499 1.00 0.00 H -HETATM 283 HD3 LYN G 3 5.095 0.287 -1.424 1.00 0.00 H -HETATM 284 CE LYN G 3 5.718 -0.654 0.436 1.00 0.00 C -HETATM 285 HE2 LYN G 3 5.326 -1.680 0.312 1.00 0.00 H -HETATM 286 HE3 LYN G 3 4.826 -0.116 0.811 1.00 0.00 H -HETATM 287 NZ LYN G 3 6.857 -0.476 1.312 1.00 0.00 N -HETATM 288 HZ2 LYN G 3 7.662 -0.653 0.794 1.00 0.00 H -HETATM 289 HZ3 LYN G 3 6.740 -1.155 2.117 1.00 0.00 H -HETATM 290 C LYN G 3 9.058 0.188 -3.492 1.00 0.00 C -HETATM 291 O LYN G 3 9.023 -1.112 -3.523 1.00 0.00 O -HETATM 292 OXT LYN G 3 10.089 0.893 -3.562 1.00 0.00 O +ATOM 249 N ALA G 1 3.768 0.686 3.420 1.00 0.00 N +ATOM 250 H ALA G 1 2.876 0.717 3.885 1.00 0.00 H +ATOM 251 H2 ALA G 1 4.122 -0.217 3.679 1.00 0.00 H +ATOM 252 H3 ALA G 1 3.393 0.341 2.508 1.00 0.00 H +ATOM 253 CA ALA G 1 4.578 1.953 3.314 1.00 0.00 C +ATOM 254 HA ALA G 1 4.012 2.796 2.728 1.00 0.00 H +ATOM 255 CB ALA G 1 4.620 2.495 4.740 1.00 0.00 C +ATOM 256 HB1 ALA G 1 5.355 1.899 5.247 1.00 0.00 H +ATOM 257 HB2 ALA G 1 4.949 3.538 4.644 1.00 0.00 H +ATOM 258 HB3 ALA G 1 3.676 2.304 5.234 1.00 0.00 H +ATOM 259 C ALA G 1 5.929 1.725 2.582 1.00 0.00 C +ATOM 260 O ALA G 1 6.801 1.019 3.123 1.00 0.00 O +ATOM 261 N ALA G 2 6.080 2.260 1.385 1.00 0.00 N +ATOM 262 H ALA G 2 5.238 2.539 0.878 1.00 0.00 H +ATOM 263 CA ALA G 2 7.315 2.501 0.580 1.00 0.00 C +ATOM 264 HA ALA G 2 8.039 2.661 1.298 1.00 0.00 H +ATOM 265 CB ALA G 2 7.635 1.256 -0.264 1.00 0.00 C +ATOM 266 HB1 ALA G 2 6.738 0.910 -0.791 1.00 0.00 H +ATOM 267 HB2 ALA G 2 8.444 1.456 -0.928 1.00 0.00 H +ATOM 268 HB3 ALA G 2 7.791 0.467 0.424 1.00 0.00 H +ATOM 269 C ALA G 2 6.899 3.738 -0.173 1.00 0.00 C +ATOM 270 O ALA G 2 6.927 4.743 0.480 1.00 0.00 O +HETATM 271 N LYN G 3 6.529 3.708 -1.443 1.00 0.00 N +HETATM 272 H LYN G 3 6.542 2.857 -2.005 1.00 0.00 H +HETATM 273 CA LYN G 3 5.822 4.802 -2.202 1.00 0.00 C +HETATM 274 HA LYN G 3 5.247 4.219 -2.914 1.00 0.00 H +HETATM 275 CB LYN G 3 4.734 5.461 -1.300 1.00 0.00 C +HETATM 276 HB2 LYN G 3 5.105 6.253 -0.669 1.00 0.00 H +HETATM 277 HB3 LYN G 3 4.355 4.675 -0.696 1.00 0.00 H +HETATM 278 CG LYN G 3 3.552 5.984 -2.168 1.00 0.00 C +HETATM 279 HG2 LYN G 3 3.326 5.239 -2.890 1.00 0.00 H +HETATM 280 HG3 LYN G 3 3.891 6.811 -2.743 1.00 0.00 H +HETATM 281 CD LYN G 3 2.141 6.277 -1.495 1.00 0.00 C +HETATM 282 HD2 LYN G 3 1.914 5.372 -0.880 1.00 0.00 H +HETATM 283 HD3 LYN G 3 1.303 6.390 -2.192 1.00 0.00 H +HETATM 284 CE LYN G 3 1.955 7.457 -0.557 1.00 0.00 C +HETATM 285 HE2 LYN G 3 0.921 7.437 -0.168 1.00 0.00 H +HETATM 286 HE3 LYN G 3 2.160 8.374 -1.144 1.00 0.00 H +HETATM 287 NZ LYN G 3 2.924 7.363 0.536 1.00 0.00 N +HETATM 288 HZ2 LYN G 3 3.845 7.243 0.129 1.00 0.00 H +HETATM 289 HZ3 LYN G 3 2.686 6.449 0.881 1.00 0.00 H +HETATM 290 C LYN G 3 6.837 5.747 -3.003 1.00 0.00 C +HETATM 291 O LYN G 3 7.814 5.132 -3.545 1.00 0.00 O +HETATM 292 OXT LYN G 3 6.545 6.988 -3.179 1.00 0.00 O TER 293 LYN G 3 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/protein.13/test.json b/amber/test/cases/protein.13/test.json index ebb06e7b..d67a096f 100644 --- a/amber/test/cases/protein.13/test.json +++ b/amber/test/cases/protein.13/test.json @@ -1,50 +1,54 @@ -[ - [ - [ - "leaprc.protein.ff14SB" +{ + "force_field_list": [ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.13/test.pdb b/amber/test/cases/protein.13/test.pdb index b023cf99..55418d5b 100644 --- a/amber/test/cases/protein.13/test.pdb +++ b/amber/test/cases/protein.13/test.pdb @@ -1,702 +1,702 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -5.766 -0.618 -3.820 1.00 0.00 N -ATOM 2 H ALA A 1 -5.453 0.312 -4.081 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.313 -0.453 -3.036 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.571 -1.022 -4.500 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.543 -1.412 -3.560 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.165 -0.995 -2.547 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.914 -2.766 -2.988 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.490 -3.329 -3.859 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.138 -3.412 -2.593 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.435 -2.701 -2.156 1.00 0.00 H -ATOM 11 C ALA A 1 -3.562 -1.412 -4.743 1.00 0.00 C -ATOM 12 O ALA A 1 -3.334 -2.442 -5.334 1.00 0.00 O -HETATM 13 N HYP A 2 -2.784 -0.249 -4.876 1.00 0.00 N -HETATM 14 CD HYP A 2 -3.366 1.004 -4.585 1.00 0.00 C -HETATM 15 HD22 HYP A 2 -2.529 1.590 -4.300 1.00 0.00 H -HETATM 16 HD23 HYP A 2 -3.962 1.064 -3.673 1.00 0.00 H -HETATM 17 CG HYP A 2 -3.991 1.328 -5.866 1.00 0.00 C -HETATM 18 HG HYP A 2 -3.974 2.465 -6.023 1.00 0.00 H -HETATM 19 OD1 HYP A 2 -5.331 0.982 -5.843 1.00 0.00 O -HETATM 20 HD1 HYP A 2 -5.643 0.898 -6.804 1.00 0.00 H -HETATM 21 CB HYP A 2 -3.221 0.611 -7.043 1.00 0.00 C -HETATM 22 HB2 HYP A 2 -3.000 1.197 -7.839 1.00 0.00 H -HETATM 23 HB3 HYP A 2 -3.984 -0.095 -7.476 1.00 0.00 H -HETATM 24 CA HYP A 2 -2.103 -0.114 -6.155 1.00 0.00 C -HETATM 25 HA HYP A 2 -1.998 -1.115 -6.607 1.00 0.00 H -HETATM 26 C HYP A 2 -0.685 0.646 -6.102 1.00 0.00 C -HETATM 27 O HYP A 2 -0.588 1.634 -6.752 1.00 0.00 O -HETATM 28 N HYP A 3 0.390 0.210 -5.435 1.00 0.00 N -HETATM 29 CD HYP A 3 1.660 0.890 -5.647 1.00 0.00 C -HETATM 30 HD22 HYP A 3 1.411 1.813 -5.165 1.00 0.00 H -HETATM 31 HD23 HYP A 3 1.955 0.915 -6.722 1.00 0.00 H -HETATM 32 CG HYP A 3 2.732 0.029 -4.986 1.00 0.00 C -HETATM 33 HG HYP A 3 3.449 0.595 -4.446 1.00 0.00 H -HETATM 34 OD1 HYP A 3 3.434 -0.599 -6.096 1.00 0.00 O -HETATM 35 HD1 HYP A 3 3.953 0.037 -6.631 1.00 0.00 H -HETATM 36 CB HYP A 3 2.055 -1.052 -4.161 1.00 0.00 C -HETATM 37 HB2 HYP A 3 2.368 -0.862 -3.018 1.00 0.00 H -HETATM 38 HB3 HYP A 3 2.352 -1.955 -4.539 1.00 0.00 H -HETATM 39 CA HYP A 3 0.531 -0.896 -4.459 1.00 0.00 C -HETATM 40 HA HYP A 3 0.119 -1.782 -4.813 1.00 0.00 H -HETATM 41 C HYP A 3 -0.150 -0.539 -3.219 1.00 0.00 C -HETATM 42 O HYP A 3 -0.790 0.545 -3.034 1.00 0.00 O -HETATM 43 N HYP A 4 -0.416 -1.461 -2.137 1.00 0.00 N -HETATM 44 CD HYP A 4 0.488 -2.596 -1.981 1.00 0.00 C -HETATM 45 HD22 HYP A 4 1.166 -2.484 -1.136 1.00 0.00 H -HETATM 46 HD23 HYP A 4 1.022 -2.750 -2.936 1.00 0.00 H -HETATM 47 CG HYP A 4 -0.429 -3.877 -1.659 1.00 0.00 C -HETATM 48 HG HYP A 4 0.088 -4.576 -1.026 1.00 0.00 H -HETATM 49 OD1 HYP A 4 -0.896 -4.310 -2.963 1.00 0.00 O -HETATM 50 HD1 HYP A 4 -1.486 -3.580 -3.239 1.00 0.00 H -HETATM 51 CB HYP A 4 -1.516 -3.147 -0.925 1.00 0.00 C -HETATM 52 HB2 HYP A 4 -1.099 -2.957 0.084 1.00 0.00 H -HETATM 53 HB3 HYP A 4 -2.470 -3.708 -0.855 1.00 0.00 H -HETATM 54 CA HYP A 4 -1.678 -1.809 -1.646 1.00 0.00 C -HETATM 55 HA HYP A 4 -2.301 -2.181 -2.407 1.00 0.00 H -HETATM 56 C HYP A 4 -2.509 -0.831 -0.710 1.00 0.00 C -HETATM 57 O HYP A 4 -3.217 -1.259 0.204 1.00 0.00 O -ATOM 58 N ALA A 5 -2.444 0.498 -1.043 1.00 0.00 N -ATOM 59 H ALA A 5 -1.649 0.865 -1.677 1.00 0.00 H -ATOM 60 CA ALA A 5 -3.312 1.526 -0.470 1.00 0.00 C -ATOM 61 HA ALA A 5 -2.955 1.520 0.554 1.00 0.00 H -ATOM 62 CB ALA A 5 -3.095 2.865 -0.872 1.00 0.00 C -ATOM 63 HB1 ALA A 5 -3.274 2.953 -1.981 1.00 0.00 H -ATOM 64 HB2 ALA A 5 -3.415 3.676 -0.261 1.00 0.00 H -ATOM 65 HB3 ALA A 5 -2.021 3.031 -0.584 1.00 0.00 H -ATOM 66 C ALA A 5 -4.897 1.081 -0.557 1.00 0.00 C -ATOM 67 O ALA A 5 -5.419 1.035 0.553 1.00 0.00 O -ATOM 68 OXT ALA A 5 -5.265 0.765 -1.692 1.00 0.00 O +ATOM 1 N ALA A 1 -7.358 1.525 -0.493 1.00 0.00 N +ATOM 2 H ALA A 1 -6.798 2.351 -0.344 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.566 1.146 0.424 1.00 0.00 H +ATOM 4 H3 ALA A 1 -8.175 1.744 -1.098 1.00 0.00 H +ATOM 5 CA ALA A 1 -6.504 0.491 -1.104 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.621 0.466 -0.540 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.238 -0.874 -0.983 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.233 -0.871 -1.434 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.644 -1.661 -1.495 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.326 -1.153 0.074 1.00 0.00 H +ATOM 11 C ALA A 1 -6.150 0.890 -2.535 1.00 0.00 C +ATOM 12 O ALA A 1 -6.983 0.881 -3.436 1.00 0.00 O +HETATM 13 N HYP A 2 -4.966 1.512 -2.641 1.00 0.00 N +HETATM 14 CD HYP A 2 -4.512 2.656 -1.894 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -4.031 2.355 -0.983 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -5.323 3.273 -1.681 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.606 3.396 -2.820 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.928 4.098 -2.243 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.410 4.160 -3.753 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.992 4.743 -3.253 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.854 2.148 -3.382 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -1.961 1.925 -2.783 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -2.605 2.275 -4.412 1.00 0.00 H +HETATM 24 CA HYP A 2 -3.814 0.949 -3.288 1.00 0.00 C +HETATM 25 HA HYP A 2 -4.092 0.695 -4.290 1.00 0.00 H +HETATM 26 C HYP A 2 -3.258 -0.288 -2.500 1.00 0.00 C +HETATM 27 O HYP A 2 -3.884 -0.746 -1.473 1.00 0.00 O +HETATM 28 N HYP A 3 -2.125 -0.861 -2.864 1.00 0.00 N +HETATM 29 CD HYP A 3 -1.492 -0.755 -4.178 1.00 0.00 C +HETATM 30 HD22 HYP A 3 -1.013 0.160 -4.289 1.00 0.00 H +HETATM 31 HD23 HYP A 3 -2.259 -0.944 -4.948 1.00 0.00 H +HETATM 32 CG HYP A 3 -0.383 -1.808 -4.133 1.00 0.00 C +HETATM 33 HG HYP A 3 0.446 -1.559 -4.715 1.00 0.00 H +HETATM 34 OD1 HYP A 3 -0.821 -3.043 -4.589 1.00 0.00 O +HETATM 35 HD1 HYP A 3 -0.576 -3.184 -5.526 1.00 0.00 H +HETATM 36 CB HYP A 3 -0.037 -1.964 -2.639 1.00 0.00 C +HETATM 37 HB2 HYP A 3 0.603 -1.142 -2.322 1.00 0.00 H +HETATM 38 HB3 HYP A 3 0.449 -2.919 -2.431 1.00 0.00 H +HETATM 39 CA HYP A 3 -1.393 -1.817 -2.046 1.00 0.00 C +HETATM 40 HA HYP A 3 -1.884 -2.791 -2.151 1.00 0.00 H +HETATM 41 C HYP A 3 -1.362 -1.408 -0.597 1.00 0.00 C +HETATM 42 O HYP A 3 -1.202 -0.242 -0.226 1.00 0.00 O +HETATM 43 N HYP A 4 -1.574 -2.308 0.376 1.00 0.00 N +HETATM 44 CD HYP A 4 -1.122 -3.677 0.374 1.00 0.00 C +HETATM 45 HD22 HYP A 4 -0.077 -3.857 0.560 1.00 0.00 H +HETATM 46 HD23 HYP A 4 -1.388 -4.114 -0.591 1.00 0.00 H +HETATM 47 CG HYP A 4 -1.957 -4.443 1.397 1.00 0.00 C +HETATM 48 HG HYP A 4 -1.295 -5.115 1.916 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -2.954 -5.124 0.671 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -2.865 -6.091 0.677 1.00 0.00 H +HETATM 51 CB HYP A 4 -2.448 -3.309 2.342 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -1.609 -3.070 3.009 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -3.341 -3.486 2.936 1.00 0.00 H +HETATM 54 CA HYP A 4 -2.642 -2.126 1.362 1.00 0.00 C +HETATM 55 HA HYP A 4 -3.636 -2.268 0.890 1.00 0.00 H +HETATM 56 C HYP A 4 -2.820 -0.816 2.135 1.00 0.00 C +HETATM 57 O HYP A 4 -2.008 -0.676 3.053 1.00 0.00 O +ATOM 58 N ALA A 5 -3.824 0.033 1.701 1.00 0.00 N +ATOM 59 H ALA A 5 -4.352 -0.299 0.920 1.00 0.00 H +ATOM 60 CA ALA A 5 -4.255 1.287 2.415 1.00 0.00 C +ATOM 61 HA ALA A 5 -4.381 1.111 3.466 1.00 0.00 H +ATOM 62 CB ALA A 5 -3.119 2.324 2.164 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.845 2.293 1.099 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.218 3.341 2.498 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -2.225 1.966 2.648 1.00 0.00 H +ATOM 66 C ALA A 5 -5.573 1.789 1.859 1.00 0.00 C +ATOM 67 O ALA A 5 -6.624 1.075 2.040 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.563 2.736 0.991 1.00 0.00 O TER 69 ALA A 5 -ATOM 70 N ALA B 1 -3.328 0.332 2.637 1.00 0.00 N -ATOM 71 H ALA B 1 -3.060 1.231 2.422 1.00 0.00 H -ATOM 72 H2 ALA B 1 -4.307 0.236 3.171 1.00 0.00 H -ATOM 73 H3 ALA B 1 -3.363 0.035 1.561 1.00 0.00 H -ATOM 74 CA ALA B 1 -2.291 -0.434 3.302 1.00 0.00 C -ATOM 75 HA ALA B 1 -2.050 -0.145 4.212 1.00 0.00 H -ATOM 76 CB ALA B 1 -2.804 -1.919 3.494 1.00 0.00 C -ATOM 77 HB1 ALA B 1 -3.011 -2.538 2.578 1.00 0.00 H -ATOM 78 HB2 ALA B 1 -1.951 -2.586 3.906 1.00 0.00 H -ATOM 79 HB3 ALA B 1 -3.575 -1.914 4.158 1.00 0.00 H -ATOM 80 C ALA B 1 -1.055 -0.383 2.429 1.00 0.00 C -ATOM 81 O ALA B 1 -0.752 -1.194 1.550 1.00 0.00 O -HETATM 82 N HYP B 2 -0.221 0.707 2.667 1.00 0.00 N -HETATM 83 CD HYP B 2 -0.298 1.718 3.704 1.00 0.00 C -HETATM 84 HD22 HYP B 2 0.605 1.887 4.105 1.00 0.00 H -HETATM 85 HD23 HYP B 2 -1.034 1.565 4.437 1.00 0.00 H -HETATM 86 CG HYP B 2 -0.745 3.020 2.934 1.00 0.00 C -HETATM 87 HG HYP B 2 -0.633 3.977 3.550 1.00 0.00 H -HETATM 88 OD1 HYP B 2 -2.133 2.966 2.440 1.00 0.00 O -HETATM 89 HD1 HYP B 2 -2.583 3.467 3.326 1.00 0.00 H -HETATM 90 CB HYP B 2 0.155 2.840 1.641 1.00 0.00 C -HETATM 91 HB2 HYP B 2 1.011 3.149 1.805 1.00 0.00 H -HETATM 92 HB3 HYP B 2 -0.362 3.437 0.798 1.00 0.00 H -HETATM 93 CA HYP B 2 0.171 1.377 1.442 1.00 0.00 C -HETATM 94 HA HYP B 2 -0.613 1.144 0.740 1.00 0.00 H -HETATM 95 C HYP B 2 1.475 0.932 0.589 1.00 0.00 C -HETATM 96 O HYP B 2 1.651 1.502 -0.466 1.00 0.00 O -HETATM 97 N HYP B 3 2.328 -0.036 0.974 1.00 0.00 N -HETATM 98 CD HYP B 3 3.151 -0.687 -0.011 1.00 0.00 C -HETATM 99 HD22 HYP B 3 4.019 -0.009 -0.385 1.00 0.00 H -HETATM 100 HD23 HYP B 3 2.509 -0.869 -0.917 1.00 0.00 H -HETATM 101 CG HYP B 3 3.770 -1.902 0.656 1.00 0.00 C -HETATM 102 HG HYP B 3 4.654 -2.094 0.237 1.00 0.00 H -HETATM 103 OD1 HYP B 3 2.762 -2.974 0.451 1.00 0.00 O -HETATM 104 HD1 HYP B 3 2.585 -2.979 -0.456 1.00 0.00 H -HETATM 105 CB HYP B 3 3.857 -1.455 2.032 1.00 0.00 C -HETATM 106 HB2 HYP B 3 4.672 -0.765 2.125 1.00 0.00 H -HETATM 107 HB3 HYP B 3 3.891 -2.372 2.832 1.00 0.00 H -HETATM 108 CA HYP B 3 2.488 -0.677 2.246 1.00 0.00 C -HETATM 109 HA HYP B 3 1.686 -1.463 2.336 1.00 0.00 H -HETATM 110 C HYP B 3 2.735 0.190 3.442 1.00 0.00 C -HETATM 111 O HYP B 3 3.211 1.259 3.262 1.00 0.00 O -HETATM 112 N HYP B 4 2.354 -0.278 4.590 1.00 0.00 N -HETATM 113 CD HYP B 4 1.606 -1.505 4.941 1.00 0.00 C -HETATM 114 HD22 HYP B 4 2.278 -2.352 5.103 1.00 0.00 H -HETATM 115 HD23 HYP B 4 1.070 -1.891 4.122 1.00 0.00 H -HETATM 116 CG HYP B 4 0.757 -1.110 6.209 1.00 0.00 C -HETATM 117 HG HYP B 4 0.610 -1.993 6.795 1.00 0.00 H -HETATM 118 OD1 HYP B 4 -0.409 -0.610 5.713 1.00 0.00 O -HETATM 119 HD1 HYP B 4 -1.043 -1.188 5.274 1.00 0.00 H -HETATM 120 CB HYP B 4 1.614 -0.093 6.953 1.00 0.00 C -HETATM 121 HB2 HYP B 4 2.143 -0.466 7.793 1.00 0.00 H -HETATM 122 HB3 HYP B 4 0.930 0.634 7.502 1.00 0.00 H -HETATM 123 CA HYP B 4 2.501 0.595 5.899 1.00 0.00 C -HETATM 124 HA HYP B 4 2.199 1.495 5.574 1.00 0.00 H -HETATM 125 C HYP B 4 4.058 0.685 6.179 1.00 0.00 C -HETATM 126 O HYP B 4 4.698 -0.323 6.322 1.00 0.00 O -ATOM 127 N ALA B 5 4.497 1.946 6.517 1.00 0.00 N -ATOM 128 H ALA B 5 3.770 2.710 6.426 1.00 0.00 H -ATOM 129 CA ALA B 5 5.790 2.427 6.716 1.00 0.00 C -ATOM 130 HA ALA B 5 6.390 1.639 7.377 1.00 0.00 H -ATOM 131 CB ALA B 5 6.502 2.800 5.423 1.00 0.00 C -ATOM 132 HB1 ALA B 5 6.084 3.651 4.981 1.00 0.00 H -ATOM 133 HB2 ALA B 5 7.660 2.706 5.650 1.00 0.00 H -ATOM 134 HB3 ALA B 5 6.029 2.083 4.802 1.00 0.00 H -ATOM 135 C ALA B 5 5.548 3.688 7.584 1.00 0.00 C -ATOM 136 O ALA B 5 4.615 4.515 7.251 1.00 0.00 O -ATOM 137 OXT ALA B 5 6.204 3.748 8.633 1.00 0.00 O +ATOM 70 N ALA B 1 0.199 0.887 2.069 1.00 0.00 N +ATOM 71 H ALA B 1 0.730 1.773 2.267 1.00 0.00 H +ATOM 72 H2 ALA B 1 -0.339 0.596 2.860 1.00 0.00 H +ATOM 73 H3 ALA B 1 -0.370 0.813 1.218 1.00 0.00 H +ATOM 74 CA ALA B 1 1.344 -0.034 1.882 1.00 0.00 C +ATOM 75 HA ALA B 1 2.166 0.467 2.392 1.00 0.00 H +ATOM 76 CB ALA B 1 1.084 -1.376 2.624 1.00 0.00 C +ATOM 77 HB1 ALA B 1 0.294 -1.948 2.149 1.00 0.00 H +ATOM 78 HB2 ALA B 1 1.986 -1.982 2.603 1.00 0.00 H +ATOM 79 HB3 ALA B 1 0.843 -1.172 3.655 1.00 0.00 H +ATOM 80 C ALA B 1 1.797 -0.278 0.420 1.00 0.00 C +ATOM 81 O ALA B 1 2.016 -1.472 0.151 1.00 0.00 O +HETATM 82 N HYP B 2 1.963 0.744 -0.464 1.00 0.00 N +HETATM 83 CD HYP B 2 1.263 1.963 -0.668 1.00 0.00 C +HETATM 84 HD22 HYP B 2 1.729 2.749 -0.046 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.193 1.981 -0.439 1.00 0.00 H +HETATM 86 CG HYP B 2 1.507 2.334 -2.135 1.00 0.00 C +HETATM 87 HG HYP B 2 1.419 3.397 -2.300 1.00 0.00 H +HETATM 88 OD1 HYP B 2 0.591 1.596 -3.004 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -0.331 1.950 -2.857 1.00 0.00 H +HETATM 90 CB HYP B 2 2.929 1.822 -2.310 1.00 0.00 C +HETATM 91 HB2 HYP B 2 3.533 2.653 -1.884 1.00 0.00 H +HETATM 92 HB3 HYP B 2 3.119 1.665 -3.374 1.00 0.00 H +HETATM 93 CA HYP B 2 2.954 0.553 -1.528 1.00 0.00 C +HETATM 94 HA HYP B 2 2.804 -0.338 -2.089 1.00 0.00 H +HETATM 95 C HYP B 2 4.287 0.437 -0.790 1.00 0.00 C +HETATM 96 O HYP B 2 4.707 1.281 -0.020 1.00 0.00 O +HETATM 97 N HYP B 3 5.047 -0.667 -1.010 1.00 0.00 N +HETATM 98 CD HYP B 3 5.444 -1.010 -2.348 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.737 -0.663 -3.132 1.00 0.00 H +HETATM 100 HD23 HYP B 3 5.564 -2.072 -2.514 1.00 0.00 H +HETATM 101 CG HYP B 3 6.878 -0.403 -2.475 1.00 0.00 C +HETATM 102 HG HYP B 3 6.878 0.453 -3.098 1.00 0.00 H +HETATM 103 OD1 HYP B 3 7.691 -1.371 -3.055 1.00 0.00 O +HETATM 104 HD1 HYP B 3 7.417 -2.164 -2.662 1.00 0.00 H +HETATM 105 CB HYP B 3 7.336 -0.075 -1.056 1.00 0.00 C +HETATM 106 HB2 HYP B 3 7.190 0.962 -0.933 1.00 0.00 H +HETATM 107 HB3 HYP B 3 8.363 -0.422 -0.872 1.00 0.00 H +HETATM 108 CA HYP B 3 6.267 -0.839 -0.219 1.00 0.00 C +HETATM 109 HA HYP B 3 6.609 -1.890 -0.286 1.00 0.00 H +HETATM 110 C HYP B 3 6.202 -0.555 1.293 1.00 0.00 C +HETATM 111 O HYP B 3 7.039 0.170 1.759 1.00 0.00 O +HETATM 112 N HYP B 4 5.224 -1.092 2.027 1.00 0.00 N +HETATM 113 CD HYP B 4 4.871 -2.475 1.902 1.00 0.00 C +HETATM 114 HD22 HYP B 4 5.596 -2.924 1.262 1.00 0.00 H +HETATM 115 HD23 HYP B 4 3.836 -2.579 1.539 1.00 0.00 H +HETATM 116 CG HYP B 4 5.172 -3.001 3.285 1.00 0.00 C +HETATM 117 HG HYP B 4 5.903 -3.772 3.272 1.00 0.00 H +HETATM 118 OD1 HYP B 4 3.887 -3.589 3.536 1.00 0.00 O +HETATM 119 HD1 HYP B 4 3.670 -4.153 2.776 1.00 0.00 H +HETATM 120 CB HYP B 4 5.515 -1.838 4.273 1.00 0.00 C +HETATM 121 HB2 HYP B 4 6.569 -1.627 4.353 1.00 0.00 H +HETATM 122 HB3 HYP B 4 5.028 -1.917 5.288 1.00 0.00 H +HETATM 123 CA HYP B 4 4.860 -0.769 3.395 1.00 0.00 C +HETATM 124 HA HYP B 4 3.794 -1.007 3.457 1.00 0.00 H +HETATM 125 C HYP B 4 4.845 0.716 3.887 1.00 0.00 C +HETATM 126 O HYP B 4 4.883 0.967 5.080 1.00 0.00 O +ATOM 127 N ALA B 5 4.697 1.726 2.958 1.00 0.00 N +ATOM 128 H ALA B 5 4.790 1.422 1.985 1.00 0.00 H +ATOM 129 CA ALA B 5 3.945 3.015 3.235 1.00 0.00 C +ATOM 130 HA ALA B 5 4.099 3.381 4.259 1.00 0.00 H +ATOM 131 CB ALA B 5 4.426 3.969 2.187 1.00 0.00 C +ATOM 132 HB1 ALA B 5 3.855 3.836 1.256 1.00 0.00 H +ATOM 133 HB2 ALA B 5 4.300 4.956 2.661 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.514 3.831 2.028 1.00 0.00 H +ATOM 135 C ALA B 5 2.402 2.782 3.239 1.00 0.00 C +ATOM 136 O ALA B 5 1.928 1.952 4.024 1.00 0.00 O +ATOM 137 OXT ALA B 5 1.654 3.276 2.368 1.00 0.00 O TER 138 ALA B 5 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -5.444 -0.487 -3.728 1.00 0.00 N -ATOM 2 H ALA A 1 -5.047 0.079 -4.462 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.686 0.024 -2.878 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.214 -0.918 -4.235 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.390 -1.394 -3.389 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.843 -1.137 -2.562 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.881 -2.742 -2.885 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.631 -3.156 -3.595 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.042 -3.545 -2.826 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.457 -2.575 -1.964 1.00 0.00 H -ATOM 11 C ALA A 1 -3.350 -1.569 -4.513 1.00 0.00 C -ATOM 12 O ALA A 1 -3.100 -2.667 -4.910 1.00 0.00 O -HETATM 13 N HYP A 2 -2.568 -0.510 -4.989 1.00 0.00 N -HETATM 14 CD HYP A 2 -2.970 0.933 -5.036 1.00 0.00 C -HETATM 15 HD22 HYP A 2 -2.013 1.538 -4.917 1.00 0.00 H -HETATM 16 HD23 HYP A 2 -3.687 1.235 -4.324 1.00 0.00 H -HETATM 17 CG HYP A 2 -3.611 1.040 -6.404 1.00 0.00 C -HETATM 18 HG HYP A 2 -3.541 2.082 -6.766 1.00 0.00 H -HETATM 19 OD1 HYP A 2 -4.970 0.571 -6.205 1.00 0.00 O -HETATM 20 HD1 HYP A 2 -5.268 0.911 -5.363 1.00 0.00 H -HETATM 21 CB HYP A 2 -2.861 0.057 -7.248 1.00 0.00 C -HETATM 22 HB2 HYP A 2 -2.468 0.530 -8.115 1.00 0.00 H -HETATM 23 HB3 HYP A 2 -3.532 -0.735 -7.520 1.00 0.00 H -HETATM 24 CA HYP A 2 -1.843 -0.586 -6.279 1.00 0.00 C -HETATM 25 HA HYP A 2 -1.725 -1.596 -6.459 1.00 0.00 H -HETATM 26 C HYP A 2 -0.430 0.080 -6.389 1.00 0.00 C -HETATM 27 O HYP A 2 -0.262 0.974 -7.206 1.00 0.00 O -HETATM 28 N HYP A 3 0.606 -0.284 -5.557 1.00 0.00 N -HETATM 29 CD HYP A 3 1.949 0.194 -5.932 1.00 0.00 C -HETATM 30 HD22 HYP A 3 2.055 1.191 -5.446 1.00 0.00 H -HETATM 31 HD23 HYP A 3 2.041 0.042 -6.971 1.00 0.00 H -HETATM 32 CG HYP A 3 2.899 -0.775 -5.269 1.00 0.00 C -HETATM 33 HG HYP A 3 3.859 -0.251 -4.974 1.00 0.00 H -HETATM 34 OD1 HYP A 3 3.073 -1.837 -6.169 1.00 0.00 O -HETATM 35 HD1 HYP A 3 3.030 -2.661 -5.658 1.00 0.00 H -HETATM 36 CB HYP A 3 2.123 -1.089 -3.979 1.00 0.00 C -HETATM 37 HB2 HYP A 3 2.318 -0.232 -3.264 1.00 0.00 H -HETATM 38 HB3 HYP A 3 2.473 -1.975 -3.596 1.00 0.00 H -HETATM 39 CA HYP A 3 0.694 -1.221 -4.426 1.00 0.00 C -HETATM 40 HA HYP A 3 0.484 -2.249 -4.796 1.00 0.00 H -HETATM 41 C HYP A 3 -0.100 -0.896 -3.223 1.00 0.00 C -HETATM 42 O HYP A 3 -0.712 0.171 -3.238 1.00 0.00 O -HETATM 43 N HYP A 4 -0.335 -1.811 -2.268 1.00 0.00 N -HETATM 44 CD HYP A 4 0.296 -3.098 -2.304 1.00 0.00 C -HETATM 45 HD22 HYP A 4 1.185 -3.040 -1.709 1.00 0.00 H -HETATM 46 HD23 HYP A 4 0.455 -3.548 -3.290 1.00 0.00 H -HETATM 47 CG HYP A 4 -0.445 -4.115 -1.491 1.00 0.00 C -HETATM 48 HG HYP A 4 0.242 -4.792 -0.892 1.00 0.00 H -HETATM 49 OD1 HYP A 4 -1.452 -4.725 -2.247 1.00 0.00 O -HETATM 50 HD1 HYP A 4 -1.141 -4.982 -3.078 1.00 0.00 H -HETATM 51 CB HYP A 4 -1.198 -3.150 -0.532 1.00 0.00 C -HETATM 52 HB2 HYP A 4 -0.488 -2.812 0.161 1.00 0.00 H -HETATM 53 HB3 HYP A 4 -1.992 -3.648 -0.051 1.00 0.00 H -HETATM 54 CA HYP A 4 -1.528 -2.016 -1.454 1.00 0.00 C -HETATM 55 HA HYP A 4 -2.259 -2.393 -2.193 1.00 0.00 H -HETATM 56 C HYP A 4 -2.208 -0.896 -0.659 1.00 0.00 C -HETATM 57 O HYP A 4 -2.792 -1.148 0.405 1.00 0.00 O -ATOM 58 N ALA A 5 -2.296 0.322 -1.241 1.00 0.00 N -ATOM 59 H ALA A 5 -1.719 0.599 -2.042 1.00 0.00 H -ATOM 60 CA ALA A 5 -3.132 1.404 -0.556 1.00 0.00 C -ATOM 61 HA ALA A 5 -2.840 1.743 0.447 1.00 0.00 H -ATOM 62 CB ALA A 5 -2.784 2.774 -1.349 1.00 0.00 C -ATOM 63 HB1 ALA A 5 -3.003 2.753 -2.369 1.00 0.00 H -ATOM 64 HB2 ALA A 5 -3.349 3.513 -0.837 1.00 0.00 H -ATOM 65 HB3 ALA A 5 -1.735 3.084 -1.268 1.00 0.00 H -ATOM 66 C ALA A 5 -4.609 1.095 -0.415 1.00 0.00 C -ATOM 67 O ALA A 5 -5.007 0.986 0.727 1.00 0.00 O -ATOM 68 OXT ALA A 5 -5.259 0.861 -1.434 1.00 0.00 O +ATOM 1 N ALA A 1 -7.500 1.716 -0.340 1.00 0.00 N +ATOM 2 H ALA A 1 -6.994 2.550 -0.173 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.651 1.384 0.599 1.00 0.00 H +ATOM 4 H3 ALA A 1 -8.400 1.804 -0.831 1.00 0.00 H +ATOM 5 CA ALA A 1 -6.640 0.702 -0.987 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.783 0.698 -0.391 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.241 -0.661 -0.814 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.202 -0.749 -1.268 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.517 -1.264 -1.403 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.438 -0.952 0.232 1.00 0.00 H +ATOM 11 C ALA A 1 -6.093 1.059 -2.420 1.00 0.00 C +ATOM 12 O ALA A 1 -6.861 0.907 -3.359 1.00 0.00 O +HETATM 13 N HYP A 2 -4.858 1.606 -2.519 1.00 0.00 N +HETATM 14 CD HYP A 2 -4.318 2.826 -1.844 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -3.660 2.480 -1.036 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -5.028 3.594 -1.531 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.380 3.403 -2.903 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.680 4.192 -2.482 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.095 4.080 -3.950 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.573 4.839 -3.564 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.696 2.161 -3.421 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -1.867 2.027 -2.762 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -2.390 2.221 -4.419 1.00 0.00 H +HETATM 24 CA HYP A 2 -3.774 1.030 -3.265 1.00 0.00 C +HETATM 25 HA HYP A 2 -4.183 0.683 -4.243 1.00 0.00 H +HETATM 26 C HYP A 2 -3.280 -0.201 -2.469 1.00 0.00 C +HETATM 27 O HYP A 2 -4.015 -0.684 -1.538 1.00 0.00 O +HETATM 28 N HYP A 3 -2.136 -0.831 -2.791 1.00 0.00 N +HETATM 29 CD HYP A 3 -1.451 -0.625 -4.034 1.00 0.00 C +HETATM 30 HD22 HYP A 3 -0.968 0.368 -3.969 1.00 0.00 H +HETATM 31 HD23 HYP A 3 -2.113 -0.586 -4.948 1.00 0.00 H +HETATM 32 CG HYP A 3 -0.395 -1.775 -4.112 1.00 0.00 C +HETATM 33 HG HYP A 3 0.539 -1.381 -4.511 1.00 0.00 H +HETATM 34 OD1 HYP A 3 -0.831 -2.830 -4.906 1.00 0.00 O +HETATM 35 HD1 HYP A 3 -0.369 -3.612 -4.490 1.00 0.00 H +HETATM 36 CB HYP A 3 -0.218 -2.270 -2.637 1.00 0.00 C +HETATM 37 HB2 HYP A 3 0.517 -1.556 -2.198 1.00 0.00 H +HETATM 38 HB3 HYP A 3 0.068 -3.319 -2.464 1.00 0.00 H +HETATM 39 CA HYP A 3 -1.528 -1.950 -1.982 1.00 0.00 C +HETATM 40 HA HYP A 3 -2.189 -2.875 -2.017 1.00 0.00 H +HETATM 41 C HYP A 3 -1.443 -1.434 -0.560 1.00 0.00 C +HETATM 42 O HYP A 3 -1.261 -0.254 -0.216 1.00 0.00 O +HETATM 43 N HYP A 4 -1.700 -2.353 0.369 1.00 0.00 N +HETATM 44 CD HYP A 4 -1.211 -3.739 0.337 1.00 0.00 C +HETATM 45 HD22 HYP A 4 -0.136 -3.710 0.520 1.00 0.00 H +HETATM 46 HD23 HYP A 4 -1.344 -4.126 -0.648 1.00 0.00 H +HETATM 47 CG HYP A 4 -2.054 -4.479 1.336 1.00 0.00 C +HETATM 48 HG HYP A 4 -1.473 -5.158 1.940 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -3.040 -5.223 0.619 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -2.912 -5.148 -0.352 1.00 0.00 H +HETATM 51 CB HYP A 4 -2.655 -3.426 2.228 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -1.960 -3.238 3.099 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -3.655 -3.802 2.606 1.00 0.00 H +HETATM 54 CA HYP A 4 -2.793 -2.174 1.346 1.00 0.00 C +HETATM 55 HA HYP A 4 -3.753 -2.203 0.767 1.00 0.00 H +HETATM 56 C HYP A 4 -2.864 -0.872 2.093 1.00 0.00 C +HETATM 57 O HYP A 4 -2.229 -0.683 3.121 1.00 0.00 O +ATOM 58 N ALA A 5 -3.612 0.089 1.526 1.00 0.00 N +ATOM 59 H ALA A 5 -4.076 -0.114 0.660 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.941 1.380 2.159 1.00 0.00 C +ATOM 61 HA ALA A 5 -3.989 1.264 3.202 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.849 2.497 1.931 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.482 2.268 0.910 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.173 3.533 2.072 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -2.082 2.256 2.682 1.00 0.00 H +ATOM 66 C ALA A 5 -5.373 1.699 1.793 1.00 0.00 C +ATOM 67 O ALA A 5 -6.264 0.862 1.973 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.518 2.721 1.153 1.00 0.00 O TER 69 ALA A 5 -ATOM 70 N ALA B 1 -3.187 0.305 2.682 1.00 0.00 N -ATOM 71 H ALA B 1 -2.829 1.153 2.340 1.00 0.00 H -ATOM 72 H2 ALA B 1 -4.080 0.523 3.073 1.00 0.00 H -ATOM 73 H3 ALA B 1 -3.494 -0.313 1.930 1.00 0.00 H -ATOM 74 CA ALA B 1 -2.240 -0.462 3.588 1.00 0.00 C -ATOM 75 HA ALA B 1 -2.130 0.128 4.503 1.00 0.00 H -ATOM 76 CB ALA B 1 -2.785 -1.851 3.909 1.00 0.00 C -ATOM 77 HB1 ALA B 1 -2.805 -2.444 2.974 1.00 0.00 H -ATOM 78 HB2 ALA B 1 -2.109 -2.242 4.820 1.00 0.00 H -ATOM 79 HB3 ALA B 1 -3.860 -1.827 4.252 1.00 0.00 H -ATOM 80 C ALA B 1 -0.966 -0.453 2.810 1.00 0.00 C -ATOM 81 O ALA B 1 -0.660 -1.450 2.222 1.00 0.00 O -HETATM 82 N HYP B 2 -0.232 0.674 2.606 1.00 0.00 N -HETATM 83 CD HYP B 2 -0.320 1.895 3.416 1.00 0.00 C -HETATM 84 HD22 HYP B 2 0.736 2.096 3.741 1.00 0.00 H -HETATM 85 HD23 HYP B 2 -0.904 1.844 4.301 1.00 0.00 H -HETATM 86 CG HYP B 2 -0.689 2.954 2.466 1.00 0.00 C -HETATM 87 HG HYP B 2 -0.405 3.969 2.656 1.00 0.00 H -HETATM 88 OD1 HYP B 2 -2.080 2.912 2.279 1.00 0.00 O -HETATM 89 HD1 HYP B 2 -2.290 3.796 1.909 1.00 0.00 H -HETATM 90 CB HYP B 2 0.171 2.528 1.232 1.00 0.00 C -HETATM 91 HB2 HYP B 2 1.075 3.026 1.227 1.00 0.00 H -HETATM 92 HB3 HYP B 2 -0.276 2.777 0.206 1.00 0.00 H -HETATM 93 CA HYP B 2 0.224 1.034 1.236 1.00 0.00 C -HETATM 94 HA HYP B 2 -0.563 0.670 0.562 1.00 0.00 H -HETATM 95 C HYP B 2 1.456 0.469 0.444 1.00 0.00 C -HETATM 96 O HYP B 2 1.545 0.973 -0.675 1.00 0.00 O -HETATM 97 N HYP B 3 2.261 -0.540 0.915 1.00 0.00 N -HETATM 98 CD HYP B 3 3.309 -1.105 0.045 1.00 0.00 C -HETATM 99 HD22 HYP B 3 3.968 -0.285 -0.170 1.00 0.00 H -HETATM 100 HD23 HYP B 3 2.809 -1.347 -0.882 1.00 0.00 H -HETATM 101 CG HYP B 3 3.993 -2.234 0.801 1.00 0.00 C -HETATM 102 HG HYP B 3 5.013 -2.447 0.618 1.00 0.00 H -HETATM 103 OD1 HYP B 3 3.150 -3.322 0.620 1.00 0.00 O -HETATM 104 HD1 HYP B 3 3.127 -3.261 -0.325 1.00 0.00 H -HETATM 105 CB HYP B 3 3.839 -1.868 2.259 1.00 0.00 C -HETATM 106 HB2 HYP B 3 4.606 -1.261 2.670 1.00 0.00 H -HETATM 107 HB3 HYP B 3 3.569 -2.714 2.899 1.00 0.00 H -HETATM 108 CA HYP B 3 2.583 -1.033 2.271 1.00 0.00 C -HETATM 109 HA HYP B 3 1.738 -1.703 2.539 1.00 0.00 H -HETATM 110 C HYP B 3 2.616 0.110 3.377 1.00 0.00 C -HETATM 111 O HYP B 3 3.099 1.181 3.030 1.00 0.00 O -HETATM 112 N HYP B 4 2.141 -0.181 4.596 1.00 0.00 N -HETATM 113 CD HYP B 4 1.475 -1.322 5.293 1.00 0.00 C -HETATM 114 HD22 HYP B 4 2.214 -1.970 5.665 1.00 0.00 H -HETATM 115 HD23 HYP B 4 0.740 -1.858 4.597 1.00 0.00 H -HETATM 116 CG HYP B 4 0.744 -0.703 6.530 1.00 0.00 C -HETATM 117 HG HYP B 4 0.356 -1.516 7.217 1.00 0.00 H -HETATM 118 OD1 HYP B 4 -0.360 -0.039 5.997 1.00 0.00 O -HETATM 119 HD1 HYP B 4 -0.282 0.900 6.291 1.00 0.00 H -HETATM 120 CB HYP B 4 1.879 0.215 6.915 1.00 0.00 C -HETATM 121 HB2 HYP B 4 2.463 -0.401 7.595 1.00 0.00 H -HETATM 122 HB3 HYP B 4 1.539 0.969 7.568 1.00 0.00 H -HETATM 123 CA HYP B 4 2.585 0.776 5.691 1.00 0.00 C -HETATM 124 HA HYP B 4 2.299 1.785 5.329 1.00 0.00 H -HETATM 125 C HYP B 4 4.102 0.763 5.884 1.00 0.00 C -HETATM 126 O HYP B 4 4.739 -0.306 5.966 1.00 0.00 O -ATOM 127 N ALA B 5 4.626 1.952 6.027 1.00 0.00 N -ATOM 128 H ALA B 5 4.146 2.808 5.901 1.00 0.00 H -ATOM 129 CA ALA B 5 5.989 2.181 6.504 1.00 0.00 C -ATOM 130 HA ALA B 5 6.344 1.377 7.217 1.00 0.00 H -ATOM 131 CB ALA B 5 6.886 2.276 5.254 1.00 0.00 C -ATOM 132 HB1 ALA B 5 6.343 2.656 4.367 1.00 0.00 H -ATOM 133 HB2 ALA B 5 7.737 2.886 5.326 1.00 0.00 H -ATOM 134 HB3 ALA B 5 7.377 1.305 5.196 1.00 0.00 H -ATOM 135 C ALA B 5 6.121 3.414 7.341 1.00 0.00 C -ATOM 136 O ALA B 5 5.482 4.454 7.018 1.00 0.00 O -ATOM 137 OXT ALA B 5 6.955 3.279 8.233 1.00 0.00 O +ATOM 70 N ALA B 1 0.143 0.969 2.054 1.00 0.00 N +ATOM 71 H ALA B 1 0.443 1.710 2.695 1.00 0.00 H +ATOM 72 H2 ALA B 1 -0.587 0.363 2.471 1.00 0.00 H +ATOM 73 H3 ALA B 1 0.001 1.386 1.116 1.00 0.00 H +ATOM 74 CA ALA B 1 1.270 0.034 1.951 1.00 0.00 C +ATOM 75 HA ALA B 1 2.139 0.612 2.241 1.00 0.00 H +ATOM 76 CB ALA B 1 1.133 -1.048 3.023 1.00 0.00 C +ATOM 77 HB1 ALA B 1 0.244 -1.621 2.694 1.00 0.00 H +ATOM 78 HB2 ALA B 1 1.953 -1.809 2.980 1.00 0.00 H +ATOM 79 HB3 ALA B 1 1.007 -0.656 4.067 1.00 0.00 H +ATOM 80 C ALA B 1 1.568 -0.494 0.520 1.00 0.00 C +ATOM 81 O ALA B 1 1.722 -1.687 0.386 1.00 0.00 O +HETATM 82 N HYP B 2 1.880 0.384 -0.473 1.00 0.00 N +HETATM 83 CD HYP B 2 1.378 1.747 -0.536 1.00 0.00 C +HETATM 84 HD22 HYP B 2 2.042 2.370 0.177 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.311 1.909 -0.286 1.00 0.00 H +HETATM 86 CG HYP B 2 1.650 2.205 -1.947 1.00 0.00 C +HETATM 87 HG HYP B 2 1.910 3.228 -1.893 1.00 0.00 H +HETATM 88 OD1 HYP B 2 0.585 2.009 -2.889 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -0.192 2.656 -2.764 1.00 0.00 H +HETATM 90 CB HYP B 2 2.883 1.388 -2.356 1.00 0.00 C +HETATM 91 HB2 HYP B 2 3.761 2.040 -2.152 1.00 0.00 H +HETATM 92 HB3 HYP B 2 2.939 1.178 -3.408 1.00 0.00 H +HETATM 93 CA HYP B 2 2.943 0.127 -1.476 1.00 0.00 C +HETATM 94 HA HYP B 2 2.725 -0.800 -2.012 1.00 0.00 H +HETATM 95 C HYP B 2 4.256 0.160 -0.663 1.00 0.00 C +HETATM 96 O HYP B 2 4.418 1.014 0.172 1.00 0.00 O +HETATM 97 N HYP B 3 5.182 -0.749 -1.052 1.00 0.00 N +HETATM 98 CD HYP B 3 5.523 -0.928 -2.495 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.860 -0.266 -3.023 1.00 0.00 H +HETATM 100 HD23 HYP B 3 5.362 -1.959 -2.848 1.00 0.00 H +HETATM 101 CG HYP B 3 6.974 -0.563 -2.566 1.00 0.00 C +HETATM 102 HG HYP B 3 7.145 0.385 -3.034 1.00 0.00 H +HETATM 103 OD1 HYP B 3 7.667 -1.605 -3.301 1.00 0.00 O +HETATM 104 HD1 HYP B 3 7.769 -2.303 -2.682 1.00 0.00 H +HETATM 105 CB HYP B 3 7.429 -0.406 -1.122 1.00 0.00 C +HETATM 106 HB2 HYP B 3 7.436 0.632 -0.774 1.00 0.00 H +HETATM 107 HB3 HYP B 3 8.461 -0.797 -1.066 1.00 0.00 H +HETATM 108 CA HYP B 3 6.372 -1.053 -0.297 1.00 0.00 C +HETATM 109 HA HYP B 3 6.454 -2.109 -0.395 1.00 0.00 H +HETATM 110 C HYP B 3 6.290 -0.810 1.242 1.00 0.00 C +HETATM 111 O HYP B 3 7.177 -0.095 1.746 1.00 0.00 O +HETATM 112 N HYP B 4 5.198 -1.214 1.907 1.00 0.00 N +HETATM 113 CD HYP B 4 4.874 -2.652 1.857 1.00 0.00 C +HETATM 114 HD22 HYP B 4 5.619 -3.237 1.350 1.00 0.00 H +HETATM 115 HD23 HYP B 4 3.862 -2.921 1.532 1.00 0.00 H +HETATM 116 CG HYP B 4 5.139 -3.153 3.300 1.00 0.00 C +HETATM 117 HG HYP B 4 5.890 -3.978 3.274 1.00 0.00 H +HETATM 118 OD1 HYP B 4 3.880 -3.673 3.745 1.00 0.00 O +HETATM 119 HD1 HYP B 4 3.976 -4.641 3.892 1.00 0.00 H +HETATM 120 CB HYP B 4 5.588 -1.973 4.167 1.00 0.00 C +HETATM 121 HB2 HYP B 4 6.632 -1.891 4.150 1.00 0.00 H +HETATM 122 HB3 HYP B 4 5.170 -2.089 5.152 1.00 0.00 H +HETATM 123 CA HYP B 4 4.907 -0.910 3.310 1.00 0.00 C +HETATM 124 HA HYP B 4 3.838 -1.072 3.386 1.00 0.00 H +HETATM 125 C HYP B 4 5.014 0.539 3.799 1.00 0.00 C +HETATM 126 O HYP B 4 5.164 0.760 4.989 1.00 0.00 O +ATOM 127 N ALA B 5 4.615 1.490 2.882 1.00 0.00 N +ATOM 128 H ALA B 5 4.681 1.216 1.897 1.00 0.00 H +ATOM 129 CA ALA B 5 4.086 2.781 3.257 1.00 0.00 C +ATOM 130 HA ALA B 5 4.229 2.883 4.334 1.00 0.00 H +ATOM 131 CB ALA B 5 4.699 3.996 2.520 1.00 0.00 C +ATOM 132 HB1 ALA B 5 4.240 3.949 1.571 1.00 0.00 H +ATOM 133 HB2 ALA B 5 4.539 4.946 2.974 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.757 3.683 2.474 1.00 0.00 H +ATOM 135 C ALA B 5 2.516 2.702 3.202 1.00 0.00 C +ATOM 136 O ALA B 5 1.881 2.045 4.105 1.00 0.00 O +ATOM 137 OXT ALA B 5 1.867 3.233 2.227 1.00 0.00 O TER 138 ALA B 5 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -5.524 -0.331 -4.127 1.00 0.00 N -ATOM 2 H ALA A 1 -5.298 0.285 -4.896 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.660 0.404 -3.432 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.330 -0.886 -4.385 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.398 -1.199 -3.700 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.769 -0.640 -2.975 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.923 -2.465 -3.014 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.787 -2.787 -3.624 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.241 -3.354 -3.083 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.017 -2.324 -1.949 1.00 0.00 H -ATOM 11 C ALA A 1 -3.469 -1.527 -4.875 1.00 0.00 C -ATOM 12 O ALA A 1 -3.602 -2.545 -5.485 1.00 0.00 O -HETATM 13 N HYP A 2 -2.584 -0.581 -5.300 1.00 0.00 N -HETATM 14 CD HYP A 2 -2.947 0.797 -5.276 1.00 0.00 C -HETATM 15 HD22 HYP A 2 -2.007 1.349 -5.088 1.00 0.00 H -HETATM 16 HD23 HYP A 2 -3.668 1.092 -4.525 1.00 0.00 H -HETATM 17 CG HYP A 2 -3.457 1.083 -6.658 1.00 0.00 C -HETATM 18 HG HYP A 2 -3.116 2.050 -7.095 1.00 0.00 H -HETATM 19 OD1 HYP A 2 -4.860 0.851 -6.592 1.00 0.00 O -HETATM 20 HD1 HYP A 2 -5.118 1.614 -6.088 1.00 0.00 H -HETATM 21 CB HYP A 2 -2.749 -0.009 -7.536 1.00 0.00 C -HETATM 22 HB2 HYP A 2 -2.343 0.417 -8.467 1.00 0.00 H -HETATM 23 HB3 HYP A 2 -3.485 -0.777 -7.794 1.00 0.00 H -HETATM 24 CA HYP A 2 -1.801 -0.712 -6.525 1.00 0.00 C -HETATM 25 HA HYP A 2 -1.761 -1.749 -6.775 1.00 0.00 H -HETATM 26 C HYP A 2 -0.416 0.001 -6.527 1.00 0.00 C -HETATM 27 O HYP A 2 -0.158 0.980 -7.261 1.00 0.00 O -HETATM 28 N HYP A 3 0.605 -0.517 -5.797 1.00 0.00 N -HETATM 29 CD HYP A 3 2.005 -0.186 -6.118 1.00 0.00 C -HETATM 30 HD22 HYP A 3 2.249 0.650 -5.502 1.00 0.00 H -HETATM 31 HD23 HYP A 3 2.091 -0.071 -7.260 1.00 0.00 H -HETATM 32 CG HYP A 3 2.870 -1.361 -5.632 1.00 0.00 C -HETATM 33 HG HYP A 3 3.878 -1.038 -5.306 1.00 0.00 H -HETATM 34 OD1 HYP A 3 2.916 -2.418 -6.553 1.00 0.00 O -HETATM 35 HD1 HYP A 3 2.035 -2.682 -6.730 1.00 0.00 H -HETATM 36 CB HYP A 3 2.058 -1.792 -4.427 1.00 0.00 C -HETATM 37 HB2 HYP A 3 2.388 -1.069 -3.653 1.00 0.00 H -HETATM 38 HB3 HYP A 3 2.245 -2.794 -4.067 1.00 0.00 H -HETATM 39 CA HYP A 3 0.586 -1.568 -4.820 1.00 0.00 C -HETATM 40 HA HYP A 3 0.035 -2.338 -5.408 1.00 0.00 H -HETATM 41 C HYP A 3 -0.202 -1.251 -3.491 1.00 0.00 C -HETATM 42 O HYP A 3 -0.649 -0.150 -3.409 1.00 0.00 O -HETATM 43 N HYP A 4 -0.403 -2.172 -2.508 1.00 0.00 N -HETATM 44 CD HYP A 4 0.190 -3.489 -2.554 1.00 0.00 C -HETATM 45 HD22 HYP A 4 1.153 -3.307 -2.077 1.00 0.00 H -HETATM 46 HD23 HYP A 4 0.285 -3.972 -3.532 1.00 0.00 H -HETATM 47 CG HYP A 4 -0.597 -4.401 -1.634 1.00 0.00 C -HETATM 48 HG HYP A 4 0.011 -5.115 -1.124 1.00 0.00 H -HETATM 49 OD1 HYP A 4 -1.613 -5.070 -2.422 1.00 0.00 O -HETATM 50 HD1 HYP A 4 -1.214 -5.762 -2.970 1.00 0.00 H -HETATM 51 CB HYP A 4 -1.145 -3.343 -0.622 1.00 0.00 C -HETATM 52 HB2 HYP A 4 -0.330 -2.994 0.079 1.00 0.00 H -HETATM 53 HB3 HYP A 4 -1.985 -3.787 -0.116 1.00 0.00 H -HETATM 54 CA HYP A 4 -1.573 -2.215 -1.598 1.00 0.00 C -HETATM 55 HA HYP A 4 -2.319 -2.686 -2.209 1.00 0.00 H -HETATM 56 C HYP A 4 -2.274 -1.056 -0.884 1.00 0.00 C -HETATM 57 O HYP A 4 -2.735 -1.234 0.237 1.00 0.00 O -ATOM 58 N ALA A 5 -2.245 0.170 -1.420 1.00 0.00 N -ATOM 59 H ALA A 5 -1.534 0.439 -2.095 1.00 0.00 H -ATOM 60 CA ALA A 5 -3.173 1.223 -0.975 1.00 0.00 C -ATOM 61 HA ALA A 5 -2.817 1.624 -0.031 1.00 0.00 H -ATOM 62 CB ALA A 5 -2.970 2.382 -1.902 1.00 0.00 C -ATOM 63 HB1 ALA A 5 -3.733 2.398 -2.671 1.00 0.00 H -ATOM 64 HB2 ALA A 5 -3.283 3.223 -1.279 1.00 0.00 H -ATOM 65 HB3 ALA A 5 -1.953 2.455 -2.203 1.00 0.00 H -ATOM 66 C ALA A 5 -4.688 0.876 -0.767 1.00 0.00 C -ATOM 67 O ALA A 5 -4.970 0.793 0.444 1.00 0.00 O -ATOM 68 OXT ALA A 5 -5.437 0.823 -1.779 1.00 0.00 O +ATOM 1 N ALA A 1 -7.359 1.946 -0.210 1.00 0.00 N +ATOM 2 H ALA A 1 -6.836 2.811 -0.174 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.520 1.633 0.739 1.00 0.00 H +ATOM 4 H3 ALA A 1 -8.255 2.015 -0.666 1.00 0.00 H +ATOM 5 CA ALA A 1 -6.538 0.871 -0.775 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.611 0.963 -0.208 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.219 -0.509 -0.474 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.263 -0.500 -0.834 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.698 -1.324 -0.991 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.054 -0.634 0.621 1.00 0.00 H +ATOM 11 C ALA A 1 -6.043 0.995 -2.315 1.00 0.00 C +ATOM 12 O ALA A 1 -6.829 0.660 -3.235 1.00 0.00 O +HETATM 13 N HYP A 2 -4.882 1.630 -2.501 1.00 0.00 N +HETATM 14 CD HYP A 2 -4.480 2.788 -1.731 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -3.963 2.492 -0.809 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -5.270 3.506 -1.452 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.396 3.419 -2.657 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.726 4.092 -2.051 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -3.951 4.080 -3.816 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.401 4.865 -3.457 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.569 2.106 -2.946 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -1.879 1.847 -2.125 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -1.989 2.234 -3.866 1.00 0.00 H +HETATM 24 CA HYP A 2 -3.652 1.029 -3.133 1.00 0.00 C +HETATM 25 HA HYP A 2 -3.825 0.916 -4.210 1.00 0.00 H +HETATM 26 C HYP A 2 -3.251 -0.249 -2.419 1.00 0.00 C +HETATM 27 O HYP A 2 -3.993 -0.575 -1.524 1.00 0.00 O +HETATM 28 N HYP A 3 -2.067 -0.858 -2.769 1.00 0.00 N +HETATM 29 CD HYP A 3 -1.335 -0.628 -4.075 1.00 0.00 C +HETATM 30 HD22 HYP A 3 -0.981 0.383 -4.105 1.00 0.00 H +HETATM 31 HD23 HYP A 3 -2.054 -0.792 -4.924 1.00 0.00 H +HETATM 32 CG HYP A 3 -0.205 -1.684 -4.063 1.00 0.00 C +HETATM 33 HG HYP A 3 0.673 -1.285 -4.604 1.00 0.00 H +HETATM 34 OD1 HYP A 3 -0.760 -2.789 -4.777 1.00 0.00 O +HETATM 35 HD1 HYP A 3 -0.063 -3.164 -5.338 1.00 0.00 H +HETATM 36 CB HYP A 3 -0.026 -1.950 -2.566 1.00 0.00 C +HETATM 37 HB2 HYP A 3 0.552 -1.132 -2.142 1.00 0.00 H +HETATM 38 HB3 HYP A 3 0.447 -2.935 -2.323 1.00 0.00 H +HETATM 39 CA HYP A 3 -1.428 -1.877 -2.000 1.00 0.00 C +HETATM 40 HA HYP A 3 -1.989 -2.850 -2.173 1.00 0.00 H +HETATM 41 C HYP A 3 -1.404 -1.485 -0.517 1.00 0.00 C +HETATM 42 O HYP A 3 -1.307 -0.270 -0.245 1.00 0.00 O +HETATM 43 N HYP A 4 -1.637 -2.348 0.487 1.00 0.00 N +HETATM 44 CD HYP A 4 -1.247 -3.777 0.403 1.00 0.00 C +HETATM 45 HD22 HYP A 4 -0.231 -3.988 0.843 1.00 0.00 H +HETATM 46 HD23 HYP A 4 -1.378 -4.219 -0.583 1.00 0.00 H +HETATM 47 CG HYP A 4 -2.217 -4.495 1.362 1.00 0.00 C +HETATM 48 HG HYP A 4 -1.803 -5.386 1.898 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -3.359 -4.951 0.645 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -3.071 -5.513 -0.080 1.00 0.00 H +HETATM 51 CB HYP A 4 -2.781 -3.434 2.253 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -2.111 -3.386 3.092 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -3.802 -3.791 2.558 1.00 0.00 H +HETATM 54 CA HYP A 4 -2.753 -2.150 1.445 1.00 0.00 C +HETATM 55 HA HYP A 4 -3.674 -2.070 0.873 1.00 0.00 H +HETATM 56 C HYP A 4 -2.724 -0.750 2.151 1.00 0.00 C +HETATM 57 O HYP A 4 -1.944 -0.528 3.050 1.00 0.00 O +ATOM 58 N ALA A 5 -3.689 0.150 1.811 1.00 0.00 N +ATOM 59 H ALA A 5 -4.331 -0.135 1.096 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.941 1.507 2.467 1.00 0.00 C +ATOM 61 HA ALA A 5 -3.986 1.294 3.503 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.801 2.450 2.049 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.396 2.245 0.992 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -3.037 3.485 2.156 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.930 2.141 2.609 1.00 0.00 H +ATOM 66 C ALA A 5 -5.304 1.994 2.054 1.00 0.00 C +ATOM 67 O ALA A 5 -6.160 1.140 2.236 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.389 3.083 1.422 1.00 0.00 O TER 69 ALA A 5 -ATOM 70 N ALA B 1 -3.124 0.455 2.271 1.00 0.00 N -ATOM 71 H ALA B 1 -2.631 1.249 1.832 1.00 0.00 H -ATOM 72 H2 ALA B 1 -3.991 0.754 2.694 1.00 0.00 H -ATOM 73 H3 ALA B 1 -3.311 -0.212 1.576 1.00 0.00 H -ATOM 74 CA ALA B 1 -2.273 -0.244 3.219 1.00 0.00 C -ATOM 75 HA ALA B 1 -2.047 0.437 4.087 1.00 0.00 H -ATOM 76 CB ALA B 1 -2.974 -1.457 3.901 1.00 0.00 C -ATOM 77 HB1 ALA B 1 -3.268 -2.158 3.094 1.00 0.00 H -ATOM 78 HB2 ALA B 1 -2.252 -1.947 4.610 1.00 0.00 H -ATOM 79 HB3 ALA B 1 -3.745 -1.021 4.521 1.00 0.00 H -ATOM 80 C ALA B 1 -0.899 -0.539 2.563 1.00 0.00 C -ATOM 81 O ALA B 1 -0.747 -1.619 2.028 1.00 0.00 O -HETATM 82 N HYP B 2 -0.041 0.474 2.345 1.00 0.00 N -HETATM 83 CD HYP B 2 0.055 1.692 3.140 1.00 0.00 C -HETATM 84 HD22 HYP B 2 1.090 1.880 3.455 1.00 0.00 H -HETATM 85 HD23 HYP B 2 -0.579 1.696 4.067 1.00 0.00 H -HETATM 86 CG HYP B 2 -0.142 2.820 2.209 1.00 0.00 C -HETATM 87 HG HYP B 2 0.300 3.822 2.463 1.00 0.00 H -HETATM 88 OD1 HYP B 2 -1.506 2.901 1.986 1.00 0.00 O -HETATM 89 HD1 HYP B 2 -1.919 3.371 2.744 1.00 0.00 H -HETATM 90 CB HYP B 2 0.633 2.367 0.943 1.00 0.00 C -HETATM 91 HB2 HYP B 2 1.751 2.589 1.006 1.00 0.00 H -HETATM 92 HB3 HYP B 2 0.134 2.904 0.142 1.00 0.00 H -HETATM 93 CA HYP B 2 0.321 0.801 0.895 1.00 0.00 C -HETATM 94 HA HYP B 2 -0.620 0.714 0.293 1.00 0.00 H -HETATM 95 C HYP B 2 1.354 0.023 0.073 1.00 0.00 C -HETATM 96 O HYP B 2 1.294 0.345 -1.117 1.00 0.00 O -HETATM 97 N HYP B 3 2.265 -0.845 0.522 1.00 0.00 N -HETATM 98 CD HYP B 3 3.183 -1.569 -0.456 1.00 0.00 C -HETATM 99 HD22 HYP B 3 3.848 -0.873 -0.956 1.00 0.00 H -HETATM 100 HD23 HYP B 3 2.535 -2.020 -1.232 1.00 0.00 H -HETATM 101 CG HYP B 3 3.886 -2.683 0.343 1.00 0.00 C -HETATM 102 HG HYP B 3 4.910 -2.843 0.136 1.00 0.00 H -HETATM 103 OD1 HYP B 3 3.143 -3.819 0.148 1.00 0.00 O -HETATM 104 HD1 HYP B 3 3.081 -3.943 -0.776 1.00 0.00 H -HETATM 105 CB HYP B 3 3.729 -2.257 1.805 1.00 0.00 C -HETATM 106 HB2 HYP B 3 4.610 -1.644 2.021 1.00 0.00 H -HETATM 107 HB3 HYP B 3 3.620 -3.078 2.454 1.00 0.00 H -HETATM 108 CA HYP B 3 2.481 -1.380 1.862 1.00 0.00 C -HETATM 109 HA HYP B 3 1.629 -2.053 2.126 1.00 0.00 H -HETATM 110 C HYP B 3 2.739 -0.262 2.951 1.00 0.00 C -HETATM 111 O HYP B 3 3.124 0.813 2.508 1.00 0.00 O -HETATM 112 N HYP B 4 2.518 -0.575 4.249 1.00 0.00 N -HETATM 113 CD HYP B 4 1.787 -1.751 4.678 1.00 0.00 C -HETATM 114 HD22 HYP B 4 2.471 -2.633 4.846 1.00 0.00 H -HETATM 115 HD23 HYP B 4 0.991 -2.071 3.966 1.00 0.00 H -HETATM 116 CG HYP B 4 0.999 -1.384 5.948 1.00 0.00 C -HETATM 117 HG HYP B 4 0.801 -2.214 6.614 1.00 0.00 H -HETATM 118 OD1 HYP B 4 -0.236 -0.667 5.632 1.00 0.00 O -HETATM 119 HD1 HYP B 4 0.067 0.087 5.147 1.00 0.00 H -HETATM 120 CB HYP B 4 2.042 -0.398 6.589 1.00 0.00 C -HETATM 121 HB2 HYP B 4 2.795 -0.864 7.259 1.00 0.00 H -HETATM 122 HB3 HYP B 4 1.541 0.400 7.206 1.00 0.00 H -HETATM 123 CA HYP B 4 2.687 0.304 5.404 1.00 0.00 C -HETATM 124 HA HYP B 4 2.151 1.161 5.339 1.00 0.00 H -HETATM 125 C HYP B 4 4.200 0.676 5.455 1.00 0.00 C -HETATM 126 O HYP B 4 5.127 -0.119 5.143 1.00 0.00 O -ATOM 127 N ALA B 5 4.407 1.982 5.708 1.00 0.00 N -ATOM 128 H ALA B 5 3.646 2.538 6.093 1.00 0.00 H -ATOM 129 CA ALA B 5 5.644 2.737 5.500 1.00 0.00 C -ATOM 130 HA ALA B 5 6.525 2.203 5.821 1.00 0.00 H -ATOM 131 CB ALA B 5 5.751 3.256 4.033 1.00 0.00 C -ATOM 132 HB1 ALA B 5 5.000 4.000 3.904 1.00 0.00 H -ATOM 133 HB2 ALA B 5 6.789 3.735 3.809 1.00 0.00 H -ATOM 134 HB3 ALA B 5 5.565 2.401 3.397 1.00 0.00 H -ATOM 135 C ALA B 5 5.598 3.891 6.509 1.00 0.00 C -ATOM 136 O ALA B 5 4.450 4.377 6.813 1.00 0.00 O -ATOM 137 OXT ALA B 5 6.655 4.214 7.061 1.00 0.00 O +ATOM 70 N ALA B 1 0.148 0.782 2.217 1.00 0.00 N +ATOM 71 H ALA B 1 -0.300 0.612 3.114 1.00 0.00 H +ATOM 72 H2 ALA B 1 -0.473 0.718 1.389 1.00 0.00 H +ATOM 73 H3 ALA B 1 0.562 1.724 2.237 1.00 0.00 H +ATOM 74 CA ALA B 1 1.263 -0.136 2.065 1.00 0.00 C +ATOM 75 HA ALA B 1 2.160 0.384 2.357 1.00 0.00 H +ATOM 76 CB ALA B 1 1.055 -1.294 3.022 1.00 0.00 C +ATOM 77 HB1 ALA B 1 0.200 -1.910 2.791 1.00 0.00 H +ATOM 78 HB2 ALA B 1 1.955 -1.860 3.007 1.00 0.00 H +ATOM 79 HB3 ALA B 1 0.950 -0.954 4.018 1.00 0.00 H +ATOM 80 C ALA B 1 1.589 -0.526 0.638 1.00 0.00 C +ATOM 81 O ALA B 1 1.749 -1.720 0.405 1.00 0.00 O +HETATM 82 N HYP B 2 1.763 0.319 -0.394 1.00 0.00 N +HETATM 83 CD HYP B 2 1.439 1.721 -0.585 1.00 0.00 C +HETATM 84 HD22 HYP B 2 2.084 2.346 0.077 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.456 1.810 -0.258 1.00 0.00 H +HETATM 86 CG HYP B 2 1.658 2.080 -2.013 1.00 0.00 C +HETATM 87 HG HYP B 2 2.194 3.049 -2.112 1.00 0.00 H +HETATM 88 OD1 HYP B 2 0.519 2.156 -2.732 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -0.043 2.824 -2.341 1.00 0.00 H +HETATM 90 CB HYP B 2 2.494 0.993 -2.647 1.00 0.00 C +HETATM 91 HB2 HYP B 2 3.384 1.361 -3.049 1.00 0.00 H +HETATM 92 HB3 HYP B 2 1.944 0.470 -3.355 1.00 0.00 H +HETATM 93 CA HYP B 2 2.725 0.047 -1.428 1.00 0.00 C +HETATM 94 HA HYP B 2 2.484 -0.934 -1.869 1.00 0.00 H +HETATM 95 C HYP B 2 4.144 0.032 -0.757 1.00 0.00 C +HETATM 96 O HYP B 2 4.298 0.711 0.283 1.00 0.00 O +HETATM 97 N HYP B 3 5.094 -0.828 -1.070 1.00 0.00 N +HETATM 98 CD HYP B 3 5.352 -1.161 -2.450 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.678 -0.591 -3.153 1.00 0.00 H +HETATM 100 HD23 HYP B 3 5.214 -2.168 -2.687 1.00 0.00 H +HETATM 101 CG HYP B 3 6.851 -0.800 -2.624 1.00 0.00 C +HETATM 102 HG HYP B 3 6.922 0.086 -3.242 1.00 0.00 H +HETATM 103 OD1 HYP B 3 7.640 -1.944 -3.101 1.00 0.00 O +HETATM 104 HD1 HYP B 3 7.071 -2.713 -3.045 1.00 0.00 H +HETATM 105 CB HYP B 3 7.309 -0.248 -1.203 1.00 0.00 C +HETATM 106 HB2 HYP B 3 7.133 0.872 -1.189 1.00 0.00 H +HETATM 107 HB3 HYP B 3 8.364 -0.432 -0.975 1.00 0.00 H +HETATM 108 CA HYP B 3 6.302 -1.022 -0.301 1.00 0.00 C +HETATM 109 HA HYP B 3 6.569 -2.048 -0.334 1.00 0.00 H +HETATM 110 C HYP B 3 6.254 -0.749 1.202 1.00 0.00 C +HETATM 111 O HYP B 3 7.132 -0.012 1.731 1.00 0.00 O +HETATM 112 N HYP B 4 5.209 -1.260 1.880 1.00 0.00 N +HETATM 113 CD HYP B 4 4.880 -2.690 1.802 1.00 0.00 C +HETATM 114 HD22 HYP B 4 5.362 -3.151 0.893 1.00 0.00 H +HETATM 115 HD23 HYP B 4 3.815 -2.751 1.569 1.00 0.00 H +HETATM 116 CG HYP B 4 5.268 -3.332 3.142 1.00 0.00 C +HETATM 117 HG HYP B 4 6.105 -4.027 2.996 1.00 0.00 H +HETATM 118 OD1 HYP B 4 4.098 -4.024 3.615 1.00 0.00 O +HETATM 119 HD1 HYP B 4 3.619 -4.478 2.901 1.00 0.00 H +HETATM 120 CB HYP B 4 5.503 -2.161 4.085 1.00 0.00 C +HETATM 121 HB2 HYP B 4 6.603 -2.079 4.276 1.00 0.00 H +HETATM 122 HB3 HYP B 4 4.937 -2.377 5.017 1.00 0.00 H +HETATM 123 CA HYP B 4 4.877 -0.964 3.275 1.00 0.00 C +HETATM 124 HA HYP B 4 3.822 -1.052 3.308 1.00 0.00 H +HETATM 125 C HYP B 4 5.025 0.479 3.780 1.00 0.00 C +HETATM 126 O HYP B 4 5.648 0.739 4.794 1.00 0.00 O +ATOM 127 N ALA B 5 4.368 1.310 3.059 1.00 0.00 N +ATOM 128 H ALA B 5 4.108 1.095 2.133 1.00 0.00 H +ATOM 129 CA ALA B 5 3.860 2.661 3.539 1.00 0.00 C +ATOM 130 HA ALA B 5 3.946 2.719 4.620 1.00 0.00 H +ATOM 131 CB ALA B 5 4.584 3.758 2.770 1.00 0.00 C +ATOM 132 HB1 ALA B 5 4.744 3.640 1.697 1.00 0.00 H +ATOM 133 HB2 ALA B 5 4.039 4.663 2.794 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.521 3.924 3.332 1.00 0.00 H +ATOM 135 C ALA B 5 2.373 2.682 3.340 1.00 0.00 C +ATOM 136 O ALA B 5 1.680 2.154 4.275 1.00 0.00 O +ATOM 137 OXT ALA B 5 1.932 3.044 2.223 1.00 0.00 O TER 138 ALA B 5 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -5.662 -0.363 -3.736 1.00 0.00 N -ATOM 2 H ALA A 1 -5.424 0.139 -4.656 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.841 0.242 -2.997 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.504 -0.833 -3.850 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.598 -1.260 -3.377 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.895 -0.783 -2.607 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.161 -2.536 -2.739 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.823 -2.921 -3.434 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.345 -3.196 -2.493 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.705 -2.377 -1.832 1.00 0.00 H -ATOM 11 C ALA A 1 -3.671 -1.599 -4.577 1.00 0.00 C -ATOM 12 O ALA A 1 -3.732 -2.697 -5.130 1.00 0.00 O -HETATM 13 N HYP A 2 -2.754 -0.617 -5.066 1.00 0.00 N -HETATM 14 CD HYP A 2 -3.071 0.813 -5.073 1.00 0.00 C -HETATM 15 HD22 HYP A 2 -2.170 1.470 -4.921 1.00 0.00 H -HETATM 16 HD23 HYP A 2 -3.695 1.186 -4.308 1.00 0.00 H -HETATM 17 CG HYP A 2 -3.768 1.123 -6.388 1.00 0.00 C -HETATM 18 HG HYP A 2 -3.519 2.196 -6.656 1.00 0.00 H -HETATM 19 OD1 HYP A 2 -5.154 0.811 -6.193 1.00 0.00 O -HETATM 20 HD1 HYP A 2 -5.304 0.482 -5.316 1.00 0.00 H -HETATM 21 CB HYP A 2 -3.090 0.027 -7.284 1.00 0.00 C -HETATM 22 HB2 HYP A 2 -2.600 0.477 -8.111 1.00 0.00 H -HETATM 23 HB3 HYP A 2 -3.928 -0.607 -7.684 1.00 0.00 H -HETATM 24 CA HYP A 2 -2.069 -0.760 -6.356 1.00 0.00 C -HETATM 25 HA HYP A 2 -2.139 -1.819 -6.688 1.00 0.00 H -HETATM 26 C HYP A 2 -0.650 -0.304 -6.553 1.00 0.00 C -HETATM 27 O HYP A 2 -0.423 0.551 -7.402 1.00 0.00 O -HETATM 28 N HYP A 3 0.431 -0.829 -5.963 1.00 0.00 N -HETATM 29 CD HYP A 3 1.814 -0.379 -6.305 1.00 0.00 C -HETATM 30 HD22 HYP A 3 2.158 0.434 -5.624 1.00 0.00 H -HETATM 31 HD23 HYP A 3 1.917 -0.142 -7.362 1.00 0.00 H -HETATM 32 CG HYP A 3 2.678 -1.561 -5.938 1.00 0.00 C -HETATM 33 HG HYP A 3 3.657 -1.213 -5.644 1.00 0.00 H -HETATM 34 OD1 HYP A 3 2.657 -2.547 -6.908 1.00 0.00 O -HETATM 35 HD1 HYP A 3 3.074 -3.342 -6.526 1.00 0.00 H -HETATM 36 CB HYP A 3 1.980 -2.108 -4.656 1.00 0.00 C -HETATM 37 HB2 HYP A 3 2.370 -1.487 -3.876 1.00 0.00 H -HETATM 38 HB3 HYP A 3 2.298 -3.178 -4.499 1.00 0.00 H -HETATM 39 CA HYP A 3 0.523 -1.778 -4.874 1.00 0.00 C -HETATM 40 HA HYP A 3 -0.032 -2.642 -5.173 1.00 0.00 H -HETATM 41 C HYP A 3 -0.140 -1.271 -3.542 1.00 0.00 C -HETATM 42 O HYP A 3 -0.465 -0.087 -3.506 1.00 0.00 O -HETATM 43 N HYP A 4 -0.321 -2.112 -2.473 1.00 0.00 N -HETATM 44 CD HYP A 4 0.302 -3.413 -2.375 1.00 0.00 C -HETATM 45 HD22 HYP A 4 1.303 -3.361 -1.852 1.00 0.00 H -HETATM 46 HD23 HYP A 4 0.430 -3.874 -3.328 1.00 0.00 H -HETATM 47 CG HYP A 4 -0.669 -4.263 -1.548 1.00 0.00 C -HETATM 48 HG HYP A 4 -0.000 -4.991 -1.000 1.00 0.00 H -HETATM 49 OD1 HYP A 4 -1.542 -4.903 -2.464 1.00 0.00 O -HETATM 50 HD1 HYP A 4 -1.112 -5.163 -3.248 1.00 0.00 H -HETATM 51 CB HYP A 4 -1.292 -3.250 -0.631 1.00 0.00 C -HETATM 52 HB2 HYP A 4 -0.560 -3.110 0.198 1.00 0.00 H -HETATM 53 HB3 HYP A 4 -2.277 -3.520 -0.215 1.00 0.00 H -HETATM 54 CA HYP A 4 -1.497 -2.076 -1.591 1.00 0.00 C -HETATM 55 HA HYP A 4 -2.344 -2.376 -2.190 1.00 0.00 H -HETATM 56 C HYP A 4 -2.052 -0.815 -0.804 1.00 0.00 C -HETATM 57 O HYP A 4 -2.664 -1.056 0.289 1.00 0.00 O -ATOM 58 N ALA A 5 -2.030 0.361 -1.376 1.00 0.00 N -ATOM 59 H ALA A 5 -1.486 0.529 -2.225 1.00 0.00 H -ATOM 60 CA ALA A 5 -2.708 1.532 -0.934 1.00 0.00 C -ATOM 61 HA ALA A 5 -2.194 1.829 -0.008 1.00 0.00 H -ATOM 62 CB ALA A 5 -2.387 2.737 -1.789 1.00 0.00 C -ATOM 63 HB1 ALA A 5 -2.973 2.755 -2.725 1.00 0.00 H -ATOM 64 HB2 ALA A 5 -2.644 3.684 -1.249 1.00 0.00 H -ATOM 65 HB3 ALA A 5 -1.403 2.663 -2.176 1.00 0.00 H -ATOM 66 C ALA A 5 -4.229 1.374 -0.695 1.00 0.00 C -ATOM 67 O ALA A 5 -4.581 1.353 0.528 1.00 0.00 O -ATOM 68 OXT ALA A 5 -4.875 1.083 -1.736 1.00 0.00 O +ATOM 1 N ALA A 1 -7.353 1.930 -0.043 1.00 0.00 N +ATOM 2 H ALA A 1 -6.809 2.735 0.168 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.637 1.676 0.864 1.00 0.00 H +ATOM 4 H3 ALA A 1 -8.156 2.230 -0.490 1.00 0.00 H +ATOM 5 CA ALA A 1 -6.599 0.871 -0.626 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.618 0.818 -0.096 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.366 -0.430 -0.247 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.252 -0.512 -0.801 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.813 -1.303 -0.458 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.412 -0.537 0.819 1.00 0.00 H +ATOM 11 C ALA A 1 -6.067 1.046 -2.125 1.00 0.00 C +ATOM 12 O ALA A 1 -6.664 0.467 -3.030 1.00 0.00 O +HETATM 13 N HYP A 2 -4.907 1.743 -2.337 1.00 0.00 N +HETATM 14 CD HYP A 2 -4.418 2.916 -1.568 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -3.925 2.466 -0.666 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -5.210 3.621 -1.283 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.394 3.531 -2.473 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.657 4.187 -1.955 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.102 4.260 -3.443 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.724 4.809 -2.958 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.702 2.285 -3.146 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -1.848 2.068 -2.535 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -2.386 2.471 -4.193 1.00 0.00 H +HETATM 24 CA HYP A 2 -3.774 1.147 -3.039 1.00 0.00 C +HETATM 25 HA HYP A 2 -4.047 0.950 -4.052 1.00 0.00 H +HETATM 26 C HYP A 2 -3.300 -0.207 -2.361 1.00 0.00 C +HETATM 27 O HYP A 2 -3.998 -0.712 -1.450 1.00 0.00 O +HETATM 28 N HYP A 3 -2.143 -0.842 -2.660 1.00 0.00 N +HETATM 29 CD HYP A 3 -1.349 -0.638 -3.791 1.00 0.00 C +HETATM 30 HD22 HYP A 3 -0.683 0.218 -3.801 1.00 0.00 H +HETATM 31 HD23 HYP A 3 -1.887 -0.575 -4.787 1.00 0.00 H +HETATM 32 CG HYP A 3 -0.363 -1.771 -3.772 1.00 0.00 C +HETATM 33 HG HYP A 3 0.663 -1.492 -4.141 1.00 0.00 H +HETATM 34 OD1 HYP A 3 -0.739 -2.813 -4.619 1.00 0.00 O +HETATM 35 HD1 HYP A 3 -0.075 -3.541 -4.550 1.00 0.00 H +HETATM 36 CB HYP A 3 -0.271 -2.245 -2.351 1.00 0.00 C +HETATM 37 HB2 HYP A 3 0.463 -1.665 -1.841 1.00 0.00 H +HETATM 38 HB3 HYP A 3 -0.136 -3.314 -2.405 1.00 0.00 H +HETATM 39 CA HYP A 3 -1.602 -1.899 -1.737 1.00 0.00 C +HETATM 40 HA HYP A 3 -2.247 -2.792 -1.828 1.00 0.00 H +HETATM 41 C HYP A 3 -1.560 -1.445 -0.290 1.00 0.00 C +HETATM 42 O HYP A 3 -1.391 -0.270 -0.005 1.00 0.00 O +HETATM 43 N HYP A 4 -1.754 -2.297 0.694 1.00 0.00 N +HETATM 44 CD HYP A 4 -1.540 -3.737 0.656 1.00 0.00 C +HETATM 45 HD22 HYP A 4 -0.571 -3.967 1.197 1.00 0.00 H +HETATM 46 HD23 HYP A 4 -1.401 -4.183 -0.358 1.00 0.00 H +HETATM 47 CG HYP A 4 -2.584 -4.420 1.515 1.00 0.00 C +HETATM 48 HG HYP A 4 -2.102 -5.301 1.961 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -3.716 -4.831 0.709 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -3.867 -5.731 0.934 1.00 0.00 H +HETATM 51 CB HYP A 4 -2.992 -3.268 2.538 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -2.383 -3.184 3.345 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -4.029 -3.285 2.889 1.00 0.00 H +HETATM 54 CA HYP A 4 -2.904 -2.065 1.618 1.00 0.00 C +HETATM 55 HA HYP A 4 -3.823 -2.041 1.107 1.00 0.00 H +HETATM 56 C HYP A 4 -2.931 -0.791 2.427 1.00 0.00 C +HETATM 57 O HYP A 4 -2.200 -0.551 3.385 1.00 0.00 O +ATOM 58 N ALA A 5 -3.757 0.164 1.980 1.00 0.00 N +ATOM 59 H ALA A 5 -4.412 -0.127 1.273 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.956 1.519 2.598 1.00 0.00 C +ATOM 61 HA ALA A 5 -4.040 1.412 3.684 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.798 2.464 2.216 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.706 2.536 1.110 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -2.990 3.457 2.610 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.887 2.166 2.714 1.00 0.00 H +ATOM 66 C ALA A 5 -5.345 2.003 2.241 1.00 0.00 C +ATOM 67 O ALA A 5 -6.268 1.142 2.268 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.440 3.033 1.610 1.00 0.00 O TER 69 ALA A 5 -ATOM 70 N ALA B 1 -2.604 0.977 2.229 1.00 0.00 N -ATOM 71 H ALA B 1 -2.071 1.834 2.069 1.00 0.00 H -ATOM 72 H2 ALA B 1 -3.528 1.243 2.472 1.00 0.00 H -ATOM 73 H3 ALA B 1 -2.757 0.485 1.347 1.00 0.00 H -ATOM 74 CA ALA B 1 -1.859 0.133 3.123 1.00 0.00 C -ATOM 75 HA ALA B 1 -1.613 0.842 3.866 1.00 0.00 H -ATOM 76 CB ALA B 1 -2.653 -1.051 3.572 1.00 0.00 C -ATOM 77 HB1 ALA B 1 -3.115 -1.574 2.735 1.00 0.00 H -ATOM 78 HB2 ALA B 1 -1.924 -1.796 3.998 1.00 0.00 H -ATOM 79 HB3 ALA B 1 -3.380 -0.848 4.367 1.00 0.00 H -ATOM 80 C ALA B 1 -0.594 -0.214 2.318 1.00 0.00 C -ATOM 81 O ALA B 1 -0.397 -1.304 1.873 1.00 0.00 O -HETATM 82 N HYP B 2 0.342 0.724 2.199 1.00 0.00 N -HETATM 83 CD HYP B 2 0.472 1.899 3.000 1.00 0.00 C -HETATM 84 HD22 HYP B 2 1.522 2.050 3.429 1.00 0.00 H -HETATM 85 HD23 HYP B 2 -0.186 1.904 3.833 1.00 0.00 H -HETATM 86 CG HYP B 2 0.249 3.095 2.073 1.00 0.00 C -HETATM 87 HG HYP B 2 0.796 4.003 2.493 1.00 0.00 H -HETATM 88 OD1 HYP B 2 -1.125 3.345 1.721 1.00 0.00 O -HETATM 89 HD1 HYP B 2 -1.655 3.355 2.475 1.00 0.00 H -HETATM 90 CB HYP B 2 1.010 2.544 0.787 1.00 0.00 C -HETATM 91 HB2 HYP B 2 2.091 2.646 0.938 1.00 0.00 H -HETATM 92 HB3 HYP B 2 0.583 2.973 -0.112 1.00 0.00 H -HETATM 93 CA HYP B 2 0.752 1.003 0.801 1.00 0.00 C -HETATM 94 HA HYP B 2 -0.119 0.696 0.263 1.00 0.00 H -HETATM 95 C HYP B 2 1.997 0.260 0.040 1.00 0.00 C -HETATM 96 O HYP B 2 2.091 0.508 -1.156 1.00 0.00 O -HETATM 97 N HYP B 3 2.842 -0.623 0.561 1.00 0.00 N -HETATM 98 CD HYP B 3 3.855 -1.351 -0.181 1.00 0.00 C -HETATM 99 HD22 HYP B 3 4.784 -0.787 -0.227 1.00 0.00 H -HETATM 100 HD23 HYP B 3 3.612 -1.623 -1.229 1.00 0.00 H -HETATM 101 CG HYP B 3 3.934 -2.700 0.504 1.00 0.00 C -HETATM 102 HG HYP B 3 4.897 -3.045 0.201 1.00 0.00 H -HETATM 103 OD1 HYP B 3 2.851 -3.495 0.068 1.00 0.00 O -HETATM 104 HD1 HYP B 3 2.938 -3.402 -0.912 1.00 0.00 H -HETATM 105 CB HYP B 3 3.873 -2.267 1.952 1.00 0.00 C -HETATM 106 HB2 HYP B 3 4.847 -1.876 2.309 1.00 0.00 H -HETATM 107 HB3 HYP B 3 3.468 -3.078 2.526 1.00 0.00 H -HETATM 108 CA HYP B 3 2.751 -1.206 1.868 1.00 0.00 C -HETATM 109 HA HYP B 3 1.813 -1.791 2.016 1.00 0.00 H -HETATM 110 C HYP B 3 3.009 -0.265 3.000 1.00 0.00 C -HETATM 111 O HYP B 3 3.623 0.778 2.756 1.00 0.00 O -HETATM 112 N HYP B 4 2.486 -0.613 4.205 1.00 0.00 N -HETATM 113 CD HYP B 4 1.587 -1.672 4.620 1.00 0.00 C -HETATM 114 HD22 HYP B 4 2.181 -2.526 4.917 1.00 0.00 H -HETATM 115 HD23 HYP B 4 0.836 -1.985 3.875 1.00 0.00 H -HETATM 116 CG HYP B 4 0.820 -1.076 5.854 1.00 0.00 C -HETATM 117 HG HYP B 4 0.478 -1.902 6.413 1.00 0.00 H -HETATM 118 OD1 HYP B 4 -0.246 -0.324 5.517 1.00 0.00 O -HETATM 119 HD1 HYP B 4 -1.002 -0.918 5.413 1.00 0.00 H -HETATM 120 CB HYP B 4 1.902 -0.340 6.632 1.00 0.00 C -HETATM 121 HB2 HYP B 4 2.640 -1.020 7.071 1.00 0.00 H -HETATM 122 HB3 HYP B 4 1.520 0.491 7.233 1.00 0.00 H -HETATM 123 CA HYP B 4 2.571 0.309 5.380 1.00 0.00 C -HETATM 124 HA HYP B 4 2.024 1.240 5.182 1.00 0.00 H -HETATM 125 C HYP B 4 3.965 0.803 5.780 1.00 0.00 C -HETATM 126 O HYP B 4 4.896 0.058 6.115 1.00 0.00 O -ATOM 127 N ALA B 5 4.104 2.122 5.765 1.00 0.00 N -ATOM 128 H ALA B 5 3.272 2.666 5.492 1.00 0.00 H -ATOM 129 CA ALA B 5 5.199 3.009 6.156 1.00 0.00 C -ATOM 130 HA ALA B 5 5.802 2.490 6.971 1.00 0.00 H -ATOM 131 CB ALA B 5 5.977 3.201 4.853 1.00 0.00 C -ATOM 132 HB1 ALA B 5 5.371 3.800 4.169 1.00 0.00 H -ATOM 133 HB2 ALA B 5 6.842 3.906 4.970 1.00 0.00 H -ATOM 134 HB3 ALA B 5 6.199 2.275 4.344 1.00 0.00 H -ATOM 135 C ALA B 5 4.595 4.414 6.660 1.00 0.00 C -ATOM 136 O ALA B 5 3.544 4.785 6.058 1.00 0.00 O -ATOM 137 OXT ALA B 5 5.161 5.027 7.586 1.00 0.00 O +ATOM 70 N ALA B 1 0.260 0.606 2.232 1.00 0.00 N +ATOM 71 H ALA B 1 0.327 0.876 3.186 1.00 0.00 H +ATOM 72 H2 ALA B 1 -0.662 0.155 2.126 1.00 0.00 H +ATOM 73 H3 ALA B 1 0.361 1.435 1.675 1.00 0.00 H +ATOM 74 CA ALA B 1 1.293 -0.356 1.928 1.00 0.00 C +ATOM 75 HA ALA B 1 2.223 0.116 2.288 1.00 0.00 H +ATOM 76 CB ALA B 1 1.157 -1.604 2.862 1.00 0.00 C +ATOM 77 HB1 ALA B 1 0.190 -2.140 2.742 1.00 0.00 H +ATOM 78 HB2 ALA B 1 2.042 -2.240 2.776 1.00 0.00 H +ATOM 79 HB3 ALA B 1 1.171 -1.164 3.848 1.00 0.00 H +ATOM 80 C ALA B 1 1.566 -0.733 0.432 1.00 0.00 C +ATOM 81 O ALA B 1 1.838 -1.935 0.124 1.00 0.00 O +HETATM 82 N HYP B 2 1.768 0.256 -0.490 1.00 0.00 N +HETATM 83 CD HYP B 2 1.227 1.619 -0.536 1.00 0.00 C +HETATM 84 HD22 HYP B 2 1.644 2.319 0.227 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.168 1.618 -0.463 1.00 0.00 H +HETATM 86 CG HYP B 2 1.615 2.203 -1.877 1.00 0.00 C +HETATM 87 HG HYP B 2 1.863 3.313 -1.689 1.00 0.00 H +HETATM 88 OD1 HYP B 2 0.545 2.219 -2.802 1.00 0.00 O +HETATM 89 HD1 HYP B 2 -0.152 2.792 -2.514 1.00 0.00 H +HETATM 90 CB HYP B 2 2.817 1.404 -2.417 1.00 0.00 C +HETATM 91 HB2 HYP B 2 3.718 1.986 -2.301 1.00 0.00 H +HETATM 92 HB3 HYP B 2 2.729 1.116 -3.478 1.00 0.00 H +HETATM 93 CA HYP B 2 2.808 0.102 -1.550 1.00 0.00 C +HETATM 94 HA HYP B 2 2.533 -0.773 -2.150 1.00 0.00 H +HETATM 95 C HYP B 2 4.151 -0.002 -0.883 1.00 0.00 C +HETATM 96 O HYP B 2 4.408 0.871 -0.059 1.00 0.00 O +HETATM 97 N HYP B 3 4.996 -0.970 -1.157 1.00 0.00 N +HETATM 98 CD HYP B 3 5.278 -1.389 -2.510 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.621 -0.864 -3.307 1.00 0.00 H +HETATM 100 HD23 HYP B 3 5.251 -2.477 -2.443 1.00 0.00 H +HETATM 101 CG HYP B 3 6.706 -0.977 -2.726 1.00 0.00 C +HETATM 102 HG HYP B 3 6.739 -0.319 -3.584 1.00 0.00 H +HETATM 103 OD1 HYP B 3 7.491 -2.118 -2.891 1.00 0.00 O +HETATM 104 HD1 HYP B 3 7.558 -2.319 -3.813 1.00 0.00 H +HETATM 105 CB HYP B 3 7.118 -0.268 -1.429 1.00 0.00 C +HETATM 106 HB2 HYP B 3 6.881 0.730 -1.365 1.00 0.00 H +HETATM 107 HB3 HYP B 3 8.142 -0.322 -1.277 1.00 0.00 H +HETATM 108 CA HYP B 3 6.296 -1.099 -0.447 1.00 0.00 C +HETATM 109 HA HYP B 3 6.775 -2.111 -0.527 1.00 0.00 H +HETATM 110 C HYP B 3 6.280 -0.706 1.076 1.00 0.00 C +HETATM 111 O HYP B 3 6.938 0.191 1.525 1.00 0.00 O +HETATM 112 N HYP B 4 5.417 -1.395 1.883 1.00 0.00 N +HETATM 113 CD HYP B 4 5.359 -2.849 1.739 1.00 0.00 C +HETATM 114 HD22 HYP B 4 6.145 -3.242 1.054 1.00 0.00 H +HETATM 115 HD23 HYP B 4 4.436 -3.188 1.326 1.00 0.00 H +HETATM 116 CG HYP B 4 5.355 -3.405 3.139 1.00 0.00 C +HETATM 117 HG HYP B 4 6.124 -4.130 3.221 1.00 0.00 H +HETATM 118 OD1 HYP B 4 4.127 -3.989 3.587 1.00 0.00 O +HETATM 119 HD1 HYP B 4 3.510 -3.303 3.888 1.00 0.00 H +HETATM 120 CB HYP B 4 5.644 -2.251 4.049 1.00 0.00 C +HETATM 121 HB2 HYP B 4 6.745 -2.199 4.164 1.00 0.00 H +HETATM 122 HB3 HYP B 4 5.209 -2.324 5.098 1.00 0.00 H +HETATM 123 CA HYP B 4 4.990 -1.139 3.262 1.00 0.00 C +HETATM 124 HA HYP B 4 3.928 -1.373 3.206 1.00 0.00 H +HETATM 125 C HYP B 4 4.974 0.290 3.748 1.00 0.00 C +HETATM 126 O HYP B 4 5.559 0.543 4.801 1.00 0.00 O +ATOM 127 N ALA B 5 4.439 1.272 2.981 1.00 0.00 N +ATOM 128 H ALA B 5 4.283 1.033 2.061 1.00 0.00 H +ATOM 129 CA ALA B 5 3.879 2.448 3.510 1.00 0.00 C +ATOM 130 HA ALA B 5 3.998 2.414 4.564 1.00 0.00 H +ATOM 131 CB ALA B 5 4.585 3.618 2.759 1.00 0.00 C +ATOM 132 HB1 ALA B 5 4.540 3.387 1.693 1.00 0.00 H +ATOM 133 HB2 ALA B 5 4.058 4.550 2.937 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.677 3.651 2.892 1.00 0.00 H +ATOM 135 C ALA B 5 2.337 2.449 3.419 1.00 0.00 C +ATOM 136 O ALA B 5 1.632 1.911 4.314 1.00 0.00 O +ATOM 137 OXT ALA B 5 1.889 2.758 2.330 1.00 0.00 O TER 138 ALA B 5 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -5.684 -0.146 -3.740 1.00 0.00 N -ATOM 2 H ALA A 1 -5.096 0.353 -4.483 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.995 0.578 -3.015 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.405 -0.562 -4.258 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.786 -1.105 -3.027 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.145 -0.441 -2.457 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.499 -2.106 -2.097 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.235 -2.727 -2.590 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.819 -2.810 -1.709 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.053 -1.526 -1.432 1.00 0.00 H -ATOM 11 C ALA A 1 -3.799 -1.847 -3.998 1.00 0.00 C -ATOM 12 O ALA A 1 -4.071 -3.018 -4.265 1.00 0.00 O -HETATM 13 N HYP A 2 -2.846 -1.179 -4.715 1.00 0.00 N -HETATM 14 CD HYP A 2 -2.912 0.245 -4.979 1.00 0.00 C -HETATM 15 HD22 HYP A 2 -1.932 0.592 -5.102 1.00 0.00 H -HETATM 16 HD23 HYP A 2 -3.402 0.857 -4.236 1.00 0.00 H -HETATM 17 CG HYP A 2 -3.520 0.222 -6.378 1.00 0.00 C -HETATM 18 HG HYP A 2 -2.957 1.067 -6.917 1.00 0.00 H -HETATM 19 OD1 HYP A 2 -4.890 0.436 -6.377 1.00 0.00 O -HETATM 20 HD1 HYP A 2 -4.998 1.296 -5.942 1.00 0.00 H -HETATM 21 CB HYP A 2 -3.149 -1.224 -6.978 1.00 0.00 C -HETATM 22 HB2 HYP A 2 -2.641 -1.112 -7.984 1.00 0.00 H -HETATM 23 HB3 HYP A 2 -3.950 -1.983 -7.115 1.00 0.00 H -HETATM 24 CA HYP A 2 -2.216 -1.763 -5.840 1.00 0.00 C -HETATM 25 HA HYP A 2 -2.282 -2.879 -5.839 1.00 0.00 H -HETATM 26 C HYP A 2 -0.724 -1.250 -6.084 1.00 0.00 C -HETATM 27 O HYP A 2 -0.527 -0.379 -6.888 1.00 0.00 O -HETATM 28 N HYP A 3 0.338 -1.776 -5.421 1.00 0.00 N -HETATM 29 CD HYP A 3 1.619 -1.368 -5.821 1.00 0.00 C -HETATM 30 HD22 HYP A 3 1.661 -0.251 -5.675 1.00 0.00 H -HETATM 31 HD23 HYP A 3 1.722 -1.542 -6.866 1.00 0.00 H -HETATM 32 CG HYP A 3 2.686 -2.135 -5.020 1.00 0.00 C -HETATM 33 HG HYP A 3 3.603 -1.583 -4.809 1.00 0.00 H -HETATM 34 OD1 HYP A 3 2.967 -3.300 -5.689 1.00 0.00 O -HETATM 35 HD1 HYP A 3 3.521 -3.861 -5.121 1.00 0.00 H -HETATM 36 CB HYP A 3 1.936 -2.339 -3.693 1.00 0.00 C -HETATM 37 HB2 HYP A 3 2.177 -1.515 -3.051 1.00 0.00 H -HETATM 38 HB3 HYP A 3 2.296 -3.205 -3.115 1.00 0.00 H -HETATM 39 CA HYP A 3 0.485 -2.352 -4.072 1.00 0.00 C -HETATM 40 HA HYP A 3 0.063 -3.373 -4.095 1.00 0.00 H -HETATM 41 C HYP A 3 -0.264 -1.596 -2.933 1.00 0.00 C -HETATM 42 O HYP A 3 -0.454 -0.372 -2.931 1.00 0.00 O -HETATM 43 N HYP A 4 -0.612 -2.228 -1.802 1.00 0.00 N -HETATM 44 CD HYP A 4 0.056 -3.448 -1.280 1.00 0.00 C -HETATM 45 HD22 HYP A 4 0.639 -3.236 -0.423 1.00 0.00 H -HETATM 46 HD23 HYP A 4 0.652 -4.025 -2.019 1.00 0.00 H -HETATM 47 CG HYP A 4 -0.920 -4.340 -0.695 1.00 0.00 C -HETATM 48 HG HYP A 4 -0.588 -5.049 0.153 1.00 0.00 H -HETATM 49 OD1 HYP A 4 -1.690 -5.152 -1.602 1.00 0.00 O -HETATM 50 HD1 HYP A 4 -1.193 -5.984 -1.810 1.00 0.00 H -HETATM 51 CB HYP A 4 -1.875 -3.291 -0.048 1.00 0.00 C -HETATM 52 HB2 HYP A 4 -1.470 -3.059 0.897 1.00 0.00 H -HETATM 53 HB3 HYP A 4 -2.894 -3.788 0.073 1.00 0.00 H -HETATM 54 CA HYP A 4 -1.890 -2.154 -1.106 1.00 0.00 C -HETATM 55 HA HYP A 4 -2.567 -2.553 -1.866 1.00 0.00 H -HETATM 56 C HYP A 4 -2.449 -0.832 -0.479 1.00 0.00 C -HETATM 57 O HYP A 4 -3.129 -0.787 0.555 1.00 0.00 O -ATOM 58 N ALA A 5 -2.153 0.333 -1.076 1.00 0.00 N -ATOM 59 H ALA A 5 -1.521 0.312 -1.875 1.00 0.00 H -ATOM 60 CA ALA A 5 -2.828 1.627 -0.811 1.00 0.00 C -ATOM 61 HA ALA A 5 -2.337 2.068 0.033 1.00 0.00 H -ATOM 62 CB ALA A 5 -2.342 2.539 -1.964 1.00 0.00 C -ATOM 63 HB1 ALA A 5 -2.944 2.233 -2.794 1.00 0.00 H -ATOM 64 HB2 ALA A 5 -2.540 3.566 -1.632 1.00 0.00 H -ATOM 65 HB3 ALA A 5 -1.308 2.438 -2.247 1.00 0.00 H -ATOM 66 C ALA A 5 -4.321 1.608 -0.536 1.00 0.00 C -ATOM 67 O ALA A 5 -4.657 2.036 0.608 1.00 0.00 O -ATOM 68 OXT ALA A 5 -5.074 1.333 -1.503 1.00 0.00 O +ATOM 1 N ALA A 1 -7.424 1.904 0.188 1.00 0.00 N +ATOM 2 H ALA A 1 -6.792 2.722 0.287 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.633 1.681 1.175 1.00 0.00 H +ATOM 4 H3 ALA A 1 -8.294 2.204 -0.277 1.00 0.00 H +ATOM 5 CA ALA A 1 -6.707 0.821 -0.485 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.741 0.821 0.035 1.00 0.00 H +ATOM 7 CB ALA A 1 -7.342 -0.529 -0.219 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.326 -0.480 -0.760 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -6.670 -1.317 -0.609 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -7.535 -0.674 0.898 1.00 0.00 H +ATOM 11 C ALA A 1 -6.222 1.232 -1.980 1.00 0.00 C +ATOM 12 O ALA A 1 -6.879 0.905 -2.952 1.00 0.00 O +HETATM 13 N HYP A 2 -4.967 1.665 -1.996 1.00 0.00 N +HETATM 14 CD HYP A 2 -4.599 2.802 -1.284 1.00 0.00 C +HETATM 15 HD22 HYP A 2 -4.213 2.472 -0.333 1.00 0.00 H +HETATM 16 HD23 HYP A 2 -5.435 3.556 -1.164 1.00 0.00 H +HETATM 17 CG HYP A 2 -3.493 3.423 -2.101 1.00 0.00 C +HETATM 18 HG HYP A 2 -2.883 4.097 -1.487 1.00 0.00 H +HETATM 19 OD1 HYP A 2 -4.079 4.091 -3.196 1.00 0.00 O +HETATM 20 HD1 HYP A 2 -4.012 5.020 -3.010 1.00 0.00 H +HETATM 21 CB HYP A 2 -2.741 2.186 -2.530 1.00 0.00 C +HETATM 22 HB2 HYP A 2 -2.007 1.869 -1.795 1.00 0.00 H +HETATM 23 HB3 HYP A 2 -2.169 2.321 -3.421 1.00 0.00 H +HETATM 24 CA HYP A 2 -3.842 1.124 -2.753 1.00 0.00 C +HETATM 25 HA HYP A 2 -4.022 0.987 -3.790 1.00 0.00 H +HETATM 26 C HYP A 2 -3.440 -0.186 -2.038 1.00 0.00 C +HETATM 27 O HYP A 2 -4.094 -0.557 -1.038 1.00 0.00 O +HETATM 28 N HYP A 3 -2.365 -0.867 -2.463 1.00 0.00 N +HETATM 29 CD HYP A 3 -1.454 -0.495 -3.614 1.00 0.00 C +HETATM 30 HD22 HYP A 3 -0.940 0.437 -3.417 1.00 0.00 H +HETATM 31 HD23 HYP A 3 -2.082 -0.527 -4.562 1.00 0.00 H +HETATM 32 CG HYP A 3 -0.464 -1.633 -3.754 1.00 0.00 C +HETATM 33 HG HYP A 3 0.479 -1.185 -4.040 1.00 0.00 H +HETATM 34 OD1 HYP A 3 -0.963 -2.620 -4.634 1.00 0.00 O +HETATM 35 HD1 HYP A 3 -0.435 -3.442 -4.576 1.00 0.00 H +HETATM 36 CB HYP A 3 -0.313 -2.174 -2.358 1.00 0.00 C +HETATM 37 HB2 HYP A 3 0.349 -1.556 -1.766 1.00 0.00 H +HETATM 38 HB3 HYP A 3 0.007 -3.210 -2.321 1.00 0.00 H +HETATM 39 CA HYP A 3 -1.708 -1.990 -1.739 1.00 0.00 C +HETATM 40 HA HYP A 3 -2.247 -2.919 -1.994 1.00 0.00 H +HETATM 41 C HYP A 3 -1.663 -1.580 -0.214 1.00 0.00 C +HETATM 42 O HYP A 3 -1.207 -0.477 0.154 1.00 0.00 O +HETATM 43 N HYP A 4 -2.069 -2.444 0.707 1.00 0.00 N +HETATM 44 CD HYP A 4 -1.840 -3.878 0.604 1.00 0.00 C +HETATM 45 HD22 HYP A 4 -0.827 -4.098 0.907 1.00 0.00 H +HETATM 46 HD23 HYP A 4 -2.091 -4.268 -0.322 1.00 0.00 H +HETATM 47 CG HYP A 4 -2.745 -4.541 1.649 1.00 0.00 C +HETATM 48 HG HYP A 4 -2.223 -5.343 2.101 1.00 0.00 H +HETATM 49 OD1 HYP A 4 -3.922 -4.930 1.006 1.00 0.00 O +HETATM 50 HD1 HYP A 4 -4.156 -4.194 0.438 1.00 0.00 H +HETATM 51 CB HYP A 4 -2.861 -3.333 2.763 1.00 0.00 C +HETATM 52 HB2 HYP A 4 -1.974 -3.280 3.349 1.00 0.00 H +HETATM 53 HB3 HYP A 4 -3.789 -3.435 3.413 1.00 0.00 H +HETATM 54 CA HYP A 4 -3.078 -2.132 1.758 1.00 0.00 C +HETATM 55 HA HYP A 4 -4.105 -2.133 1.357 1.00 0.00 H +HETATM 56 C HYP A 4 -2.936 -0.817 2.476 1.00 0.00 C +HETATM 57 O HYP A 4 -2.139 -0.636 3.431 1.00 0.00 O +ATOM 58 N ALA A 5 -3.744 0.188 2.037 1.00 0.00 N +ATOM 59 H ALA A 5 -4.341 0.002 1.243 1.00 0.00 H +ATOM 60 CA ALA A 5 -3.934 1.459 2.783 1.00 0.00 C +ATOM 61 HA ALA A 5 -3.980 1.282 3.861 1.00 0.00 H +ATOM 62 CB ALA A 5 -2.746 2.425 2.402 1.00 0.00 C +ATOM 63 HB1 ALA A 5 -2.755 2.411 1.325 1.00 0.00 H +ATOM 64 HB2 ALA A 5 -2.897 3.437 2.744 1.00 0.00 H +ATOM 65 HB3 ALA A 5 -1.875 2.133 2.947 1.00 0.00 H +ATOM 66 C ALA A 5 -5.320 2.039 2.351 1.00 0.00 C +ATOM 67 O ALA A 5 -6.317 1.303 2.502 1.00 0.00 O +ATOM 68 OXT ALA A 5 -5.465 2.982 1.532 1.00 0.00 O TER 69 ALA A 5 -ATOM 70 N ALA B 1 -2.828 1.169 2.606 1.00 0.00 N -ATOM 71 H ALA B 1 -2.484 2.057 2.214 1.00 0.00 H -ATOM 72 H2 ALA B 1 -3.581 1.404 3.265 1.00 0.00 H -ATOM 73 H3 ALA B 1 -3.195 0.670 1.761 1.00 0.00 H -ATOM 74 CA ALA B 1 -1.757 0.259 3.233 1.00 0.00 C -ATOM 75 HA ALA B 1 -1.356 0.864 4.075 1.00 0.00 H -ATOM 76 CB ALA B 1 -2.451 -1.036 3.695 1.00 0.00 C -ATOM 77 HB1 ALA B 1 -2.990 -1.482 2.840 1.00 0.00 H -ATOM 78 HB2 ALA B 1 -1.644 -1.765 3.950 1.00 0.00 H -ATOM 79 HB3 ALA B 1 -3.179 -0.846 4.537 1.00 0.00 H -ATOM 80 C ALA B 1 -0.587 0.038 2.323 1.00 0.00 C -ATOM 81 O ALA B 1 -0.481 -0.972 1.601 1.00 0.00 O -HETATM 82 N HYP B 2 0.394 1.011 2.136 1.00 0.00 N -HETATM 83 CD HYP B 2 0.623 2.203 2.905 1.00 0.00 C -HETATM 84 HD22 HYP B 2 1.639 2.257 3.267 1.00 0.00 H -HETATM 85 HD23 HYP B 2 0.049 2.260 3.835 1.00 0.00 H -HETATM 86 CG HYP B 2 0.348 3.395 2.014 1.00 0.00 C -HETATM 87 HG HYP B 2 0.659 4.328 2.507 1.00 0.00 H -HETATM 88 OD1 HYP B 2 -1.081 3.429 1.878 1.00 0.00 O -HETATM 89 HD1 HYP B 2 -1.415 2.551 1.992 1.00 0.00 H -HETATM 90 CB HYP B 2 1.156 2.857 0.805 1.00 0.00 C -HETATM 91 HB2 HYP B 2 2.180 3.129 0.849 1.00 0.00 H -HETATM 92 HB3 HYP B 2 0.755 3.227 -0.144 1.00 0.00 H -HETATM 93 CA HYP B 2 0.871 1.321 0.775 1.00 0.00 C -HETATM 94 HA HYP B 2 0.089 1.230 0.028 1.00 0.00 H -HETATM 95 C HYP B 2 2.041 0.538 0.195 1.00 0.00 C -HETATM 96 O HYP B 2 2.315 0.835 -0.953 1.00 0.00 O -HETATM 97 N HYP B 3 2.686 -0.484 0.797 1.00 0.00 N -HETATM 98 CD HYP B 3 3.645 -1.352 0.042 1.00 0.00 C -HETATM 99 HD22 HYP B 3 4.610 -0.792 0.001 1.00 0.00 H -HETATM 100 HD23 HYP B 3 3.355 -1.621 -0.968 1.00 0.00 H -HETATM 101 CG HYP B 3 3.946 -2.601 0.778 1.00 0.00 C -HETATM 102 HG HYP B 3 4.935 -2.985 0.732 1.00 0.00 H -HETATM 103 OD1 HYP B 3 3.030 -3.631 0.510 1.00 0.00 O -HETATM 104 HD1 HYP B 3 2.858 -4.234 1.274 1.00 0.00 H -HETATM 105 CB HYP B 3 3.670 -2.186 2.162 1.00 0.00 C -HETATM 106 HB2 HYP B 3 4.640 -1.824 2.579 1.00 0.00 H -HETATM 107 HB3 HYP B 3 3.397 -3.086 2.709 1.00 0.00 H -HETATM 108 CA HYP B 3 2.607 -1.127 2.137 1.00 0.00 C -HETATM 109 HA HYP B 3 1.654 -1.661 2.248 1.00 0.00 H -HETATM 110 C HYP B 3 2.930 -0.186 3.272 1.00 0.00 C -HETATM 111 O HYP B 3 3.497 0.875 3.031 1.00 0.00 O -HETATM 112 N HYP B 4 2.449 -0.431 4.509 1.00 0.00 N -HETATM 113 CD HYP B 4 1.726 -1.597 4.938 1.00 0.00 C -HETATM 114 HD22 HYP B 4 2.397 -2.388 5.227 1.00 0.00 H -HETATM 115 HD23 HYP B 4 1.105 -1.866 4.150 1.00 0.00 H -HETATM 116 CG HYP B 4 0.859 -1.173 6.106 1.00 0.00 C -HETATM 117 HG HYP B 4 0.627 -2.081 6.741 1.00 0.00 H -HETATM 118 OD1 HYP B 4 -0.313 -0.467 5.812 1.00 0.00 O -HETATM 119 HD1 HYP B 4 -0.067 0.432 5.918 1.00 0.00 H -HETATM 120 CB HYP B 4 1.796 -0.177 6.821 1.00 0.00 C -HETATM 121 HB2 HYP B 4 2.577 -0.718 7.303 1.00 0.00 H -HETATM 122 HB3 HYP B 4 1.205 0.588 7.359 1.00 0.00 H -HETATM 123 CA HYP B 4 2.380 0.545 5.583 1.00 0.00 C -HETATM 124 HA HYP B 4 1.804 1.466 5.377 1.00 0.00 H -HETATM 125 C HYP B 4 3.776 1.091 5.909 1.00 0.00 C -HETATM 126 O HYP B 4 4.681 0.245 6.144 1.00 0.00 O -ATOM 127 N ALA B 5 3.910 2.381 5.927 1.00 0.00 N -ATOM 128 H ALA B 5 3.137 2.941 5.662 1.00 0.00 H -ATOM 129 CA ALA B 5 5.053 3.162 6.278 1.00 0.00 C -ATOM 130 HA ALA B 5 5.598 2.649 7.085 1.00 0.00 H -ATOM 131 CB ALA B 5 6.065 3.377 5.065 1.00 0.00 C -ATOM 132 HB1 ALA B 5 5.522 3.970 4.313 1.00 0.00 H -ATOM 133 HB2 ALA B 5 6.933 3.931 5.337 1.00 0.00 H -ATOM 134 HB3 ALA B 5 6.400 2.459 4.544 1.00 0.00 H -ATOM 135 C ALA B 5 4.537 4.532 6.748 1.00 0.00 C -ATOM 136 O ALA B 5 3.362 4.811 6.309 1.00 0.00 O -ATOM 137 OXT ALA B 5 5.290 5.197 7.465 1.00 0.00 O +ATOM 70 N ALA B 1 0.121 0.562 2.122 1.00 0.00 N +ATOM 71 H ALA B 1 -0.148 0.558 3.078 1.00 0.00 H +ATOM 72 H2 ALA B 1 -0.649 0.303 1.588 1.00 0.00 H +ATOM 73 H3 ALA B 1 0.330 1.527 1.964 1.00 0.00 H +ATOM 74 CA ALA B 1 1.270 -0.413 1.981 1.00 0.00 C +ATOM 75 HA ALA B 1 2.183 0.043 2.362 1.00 0.00 H +ATOM 76 CB ALA B 1 1.100 -1.651 2.910 1.00 0.00 C +ATOM 77 HB1 ALA B 1 0.087 -2.178 2.739 1.00 0.00 H +ATOM 78 HB2 ALA B 1 1.955 -2.320 2.754 1.00 0.00 H +ATOM 79 HB3 ALA B 1 1.167 -1.262 3.922 1.00 0.00 H +ATOM 80 C ALA B 1 1.665 -0.701 0.478 1.00 0.00 C +ATOM 81 O ALA B 1 2.004 -1.834 0.213 1.00 0.00 O +HETATM 82 N HYP B 2 1.680 0.211 -0.529 1.00 0.00 N +HETATM 83 CD HYP B 2 1.423 1.669 -0.557 1.00 0.00 C +HETATM 84 HD22 HYP B 2 2.134 2.201 0.138 1.00 0.00 H +HETATM 85 HD23 HYP B 2 0.415 1.947 -0.292 1.00 0.00 H +HETATM 86 CG HYP B 2 1.707 2.168 -1.945 1.00 0.00 C +HETATM 87 HG HYP B 2 2.066 3.186 -1.852 1.00 0.00 H +HETATM 88 OD1 HYP B 2 0.506 2.234 -2.717 1.00 0.00 O +HETATM 89 HD1 HYP B 2 0.145 3.111 -2.791 1.00 0.00 H +HETATM 90 CB HYP B 2 2.662 1.199 -2.544 1.00 0.00 C +HETATM 91 HB2 HYP B 2 3.626 1.759 -2.681 1.00 0.00 H +HETATM 92 HB3 HYP B 2 2.371 0.840 -3.585 1.00 0.00 H +HETATM 93 CA HYP B 2 2.720 0.011 -1.516 1.00 0.00 C +HETATM 94 HA HYP B 2 2.403 -0.920 -2.097 1.00 0.00 H +HETATM 95 C HYP B 2 4.076 -0.044 -0.744 1.00 0.00 C +HETATM 96 O HYP B 2 4.330 0.761 0.164 1.00 0.00 O +HETATM 97 N HYP B 3 5.003 -0.973 -1.075 1.00 0.00 N +HETATM 98 CD HYP B 3 5.240 -1.114 -2.514 1.00 0.00 C +HETATM 99 HD22 HYP B 3 4.777 -0.513 -3.343 1.00 0.00 H +HETATM 100 HD23 HYP B 3 4.873 -2.089 -2.729 1.00 0.00 H +HETATM 101 CG HYP B 3 6.678 -0.985 -2.750 1.00 0.00 C +HETATM 102 HG HYP B 3 6.940 -0.208 -3.484 1.00 0.00 H +HETATM 103 OD1 HYP B 3 7.273 -2.199 -3.139 1.00 0.00 O +HETATM 104 HD1 HYP B 3 6.879 -2.587 -3.918 1.00 0.00 H +HETATM 105 CB HYP B 3 7.373 -0.687 -1.370 1.00 0.00 C +HETATM 106 HB2 HYP B 3 7.602 0.393 -1.273 1.00 0.00 H +HETATM 107 HB3 HYP B 3 8.256 -1.328 -1.177 1.00 0.00 H +HETATM 108 CA HYP B 3 6.309 -1.211 -0.408 1.00 0.00 C +HETATM 109 HA HYP B 3 6.379 -2.296 -0.397 1.00 0.00 H +HETATM 110 C HYP B 3 6.394 -0.821 1.079 1.00 0.00 C +HETATM 111 O HYP B 3 7.127 0.094 1.445 1.00 0.00 O +HETATM 112 N HYP B 4 5.591 -1.543 1.926 1.00 0.00 N +HETATM 113 CD HYP B 4 5.325 -2.933 1.808 1.00 0.00 C +HETATM 114 HD22 HYP B 4 6.116 -3.491 1.215 1.00 0.00 H +HETATM 115 HD23 HYP B 4 4.343 -3.041 1.466 1.00 0.00 H +HETATM 116 CG HYP B 4 5.412 -3.485 3.210 1.00 0.00 C +HETATM 117 HG HYP B 4 6.191 -4.195 3.307 1.00 0.00 H +HETATM 118 OD1 HYP B 4 4.189 -4.112 3.581 1.00 0.00 O +HETATM 119 HD1 HYP B 4 3.442 -3.592 3.356 1.00 0.00 H +HETATM 120 CB HYP B 4 5.709 -2.284 4.137 1.00 0.00 C +HETATM 121 HB2 HYP B 4 6.700 -2.151 4.185 1.00 0.00 H +HETATM 122 HB3 HYP B 4 5.186 -2.332 5.089 1.00 0.00 H +HETATM 123 CA HYP B 4 5.172 -1.173 3.331 1.00 0.00 C +HETATM 124 HA HYP B 4 4.091 -1.356 3.380 1.00 0.00 H +HETATM 125 C HYP B 4 5.085 0.269 3.839 1.00 0.00 C +HETATM 126 O HYP B 4 5.344 0.436 5.039 1.00 0.00 O +ATOM 127 N ALA B 5 4.743 1.280 3.009 1.00 0.00 N +ATOM 128 H ALA B 5 4.783 1.115 2.056 1.00 0.00 H +ATOM 129 CA ALA B 5 3.961 2.453 3.511 1.00 0.00 C +ATOM 130 HA ALA B 5 4.082 2.577 4.571 1.00 0.00 H +ATOM 131 CB ALA B 5 4.331 3.773 2.747 1.00 0.00 C +ATOM 132 HB1 ALA B 5 4.063 3.595 1.709 1.00 0.00 H +ATOM 133 HB2 ALA B 5 3.763 4.578 3.204 1.00 0.00 H +ATOM 134 HB3 ALA B 5 5.425 3.923 2.694 1.00 0.00 H +ATOM 135 C ALA B 5 2.436 2.219 3.466 1.00 0.00 C +ATOM 136 O ALA B 5 1.932 1.307 4.156 1.00 0.00 O +ATOM 137 OXT ALA B 5 1.768 2.788 2.559 1.00 0.00 O TER 138 ALA B 5 ENDMDL CONECT 11 13 diff --git a/amber/test/cases/protein.14/test.json b/amber/test/cases/protein.14/test.json index 55c06c70..d2c2a2c5 100644 --- a/amber/test/cases/protein.14/test.json +++ b/amber/test/cases/protein.14/test.json @@ -1,42 +1,46 @@ -[ - [ - [ - "leaprc.protein.ff14SB" +{ + "force_field_list": [ + [ + [ + "leaprc.protein.ff14SB" + ], + [ + "protein.ff14SB.xml" + ] ], [ - "protein.ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB" + [ + "oldff/leaprc.ff14SB" + ], + [ + "ff14SB.xml" + ] ], [ - "ff14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff14SB.redq" + [ + "oldff/leaprc.ff14SB.redq" + ], + [ + "ff14SB.redq.xml" + ] ], [ - "ff14SB.redq.xml" - ] - ], - [ - [ - "leaprc.protein.ff14SBonlysc" + [ + "leaprc.protein.ff14SBonlysc" + ], + [ + "protein.ff14SBonlysc.xml" + ] ], [ - "protein.ff14SBonlysc.xml" + [ + "leaprc.protein.ff19SB" + ], + [ + "protein.ff19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB" - ], - [ - "protein.ff19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.14/test.pdb b/amber/test/cases/protein.14/test.pdb index 81b0803c..4d6591bb 100644 --- a/amber/test/cases/protein.14/test.pdb +++ b/amber/test/cases/protein.14/test.pdb @@ -1,402 +1,402 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -5.180 -0.190 3.122 1.00 0.00 N -ATOM 2 H ALA A 1 -4.636 -0.149 2.433 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.822 0.384 3.187 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.529 -1.175 3.284 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.116 0.024 4.163 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.483 0.699 3.618 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.728 0.611 5.366 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.244 0.003 5.943 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -3.933 0.893 6.131 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.445 1.350 5.104 1.00 0.00 H -ATOM 11 C ALA A 1 -3.314 -1.245 4.528 1.00 0.00 C -ATOM 12 O ALA A 1 -3.327 -1.755 5.543 1.00 0.00 O -ATOM 13 N ALA A 2 -2.451 -1.648 3.508 1.00 0.00 N -ATOM 14 H ALA A 2 -2.250 -1.103 2.684 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.312 -2.470 3.539 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.991 -2.840 4.639 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.817 -3.808 2.850 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.611 -4.048 3.368 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.991 -3.377 1.927 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.871 -4.451 2.928 1.00 0.00 H -ATOM 21 C ALA A 2 -0.017 -1.936 2.810 1.00 0.00 C -ATOM 22 O ALA A 2 0.939 -2.613 2.893 1.00 0.00 O -HETATM 23 N HYP A 3 0.044 -0.667 2.287 1.00 0.00 N -HETATM 24 CD HYP A 3 1.501 -0.281 2.018 1.00 0.00 C -HETATM 25 HD22 HYP A 3 1.783 -0.504 1.123 1.00 0.00 H -HETATM 26 HD23 HYP A 3 2.160 -0.522 2.842 1.00 0.00 H -HETATM 27 CG HYP A 3 1.405 1.288 1.916 1.00 0.00 C -HETATM 28 HG HYP A 3 2.101 1.721 1.073 1.00 0.00 H -HETATM 29 OD1 HYP A 3 1.684 1.663 3.286 1.00 0.00 O -HETATM 30 HD1 HYP A 3 1.252 1.191 3.993 1.00 0.00 H -HETATM 31 CB HYP A 3 -0.001 1.589 1.336 1.00 0.00 C -HETATM 32 HB2 HYP A 3 0.240 1.354 0.385 1.00 0.00 H -HETATM 33 HB3 HYP A 3 -0.258 2.671 1.596 1.00 0.00 H -HETATM 34 CA HYP A 3 -0.916 0.521 2.035 1.00 0.00 C -HETATM 35 HA HYP A 3 -1.121 0.930 3.074 1.00 0.00 H -HETATM 36 C HYP A 3 -2.151 0.203 1.212 1.00 0.00 C -HETATM 37 O HYP A 3 -2.166 -0.930 0.703 1.00 0.00 O -HETATM 38 OXT HYP A 3 -3.163 0.741 1.565 1.00 0.00 O +ATOM 1 N ALA A 1 -2.400 2.097 -3.408 1.00 0.00 N +ATOM 2 H ALA A 1 -2.652 2.682 -2.645 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.470 2.815 -4.125 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.442 1.800 -3.334 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.371 1.000 -3.658 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.365 1.408 -3.800 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.026 0.291 -4.952 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.253 -0.485 -4.779 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.896 -0.219 -5.373 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.599 0.916 -5.684 1.00 0.00 H +ATOM 11 C ALA A 1 -3.506 0.012 -2.441 1.00 0.00 C +ATOM 12 O ALA A 1 -4.604 -0.425 -2.144 1.00 0.00 O +ATOM 13 N ALA A 2 -2.458 -0.290 -1.722 1.00 0.00 N +ATOM 14 H ALA A 2 -1.589 -0.068 -2.170 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.447 -0.970 -0.474 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.343 -0.970 0.109 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.274 -2.470 -0.767 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.387 -2.563 -1.425 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.234 -2.998 0.191 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.109 -2.939 -1.230 1.00 0.00 H +ATOM 21 C ALA A 2 -1.409 -0.460 0.513 1.00 0.00 C +ATOM 22 O ALA A 2 -0.609 -1.225 1.136 1.00 0.00 O +HETATM 23 N HYP A 3 -1.339 0.904 0.765 1.00 0.00 N +HETATM 24 CD HYP A 3 -0.221 1.490 1.546 1.00 0.00 C +HETATM 25 HD22 HYP A 3 0.306 2.237 1.021 1.00 0.00 H +HETATM 26 HD23 HYP A 3 0.441 0.720 1.865 1.00 0.00 H +HETATM 27 CG HYP A 3 -0.826 2.119 2.744 1.00 0.00 C +HETATM 28 HG HYP A 3 -0.123 2.818 3.187 1.00 0.00 H +HETATM 29 OD1 HYP A 3 -1.085 1.182 3.779 1.00 0.00 O +HETATM 30 HD1 HYP A 3 -0.209 0.925 4.112 1.00 0.00 H +HETATM 31 CB HYP A 3 -2.037 2.789 2.049 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -1.729 3.730 1.771 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -2.889 2.880 2.683 1.00 0.00 H +HETATM 34 CA HYP A 3 -2.418 1.876 0.869 1.00 0.00 C +HETATM 35 HA HYP A 3 -3.263 1.223 1.112 1.00 0.00 H +HETATM 36 C HYP A 3 -2.700 2.728 -0.403 1.00 0.00 C +HETATM 37 O HYP A 3 -1.768 3.352 -0.952 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.795 2.596 -0.964 1.00 0.00 O TER 39 HYP A 3 -ATOM 40 N ALA B 1 -1.228 -0.619 -1.703 1.00 0.00 N -ATOM 41 H ALA B 1 -1.340 -0.302 -0.805 1.00 0.00 H -ATOM 42 H2 ALA B 1 -2.155 -1.092 -2.065 1.00 0.00 H -ATOM 43 H3 ALA B 1 -0.975 0.213 -2.091 1.00 0.00 H -ATOM 44 CA ALA B 1 -0.172 -1.637 -1.941 1.00 0.00 C -ATOM 45 HA ALA B 1 0.771 -1.331 -1.321 1.00 0.00 H -ATOM 46 CB ALA B 1 -0.280 -2.937 -1.175 1.00 0.00 C -ATOM 47 HB1 ALA B 1 -1.185 -3.453 -1.722 1.00 0.00 H -ATOM 48 HB2 ALA B 1 0.836 -3.428 -1.405 1.00 0.00 H -ATOM 49 HB3 ALA B 1 -0.370 -2.705 -0.060 1.00 0.00 H -ATOM 50 C ALA B 1 0.384 -1.587 -3.464 1.00 0.00 C -ATOM 51 O ALA B 1 0.113 -2.424 -4.159 1.00 0.00 O -ATOM 52 N ALA B 2 1.133 -0.529 -3.734 1.00 0.00 N -ATOM 53 H ALA B 2 1.020 0.202 -3.087 1.00 0.00 H -ATOM 54 CA ALA B 2 1.787 -0.208 -4.965 1.00 0.00 C -ATOM 55 HA ALA B 2 1.701 -1.048 -5.629 1.00 0.00 H -ATOM 56 CB ALA B 2 0.843 0.746 -5.908 1.00 0.00 C -ATOM 57 HB1 ALA B 2 -0.188 0.199 -6.000 1.00 0.00 H -ATOM 58 HB2 ALA B 2 0.907 1.774 -5.522 1.00 0.00 H -ATOM 59 HB3 ALA B 2 1.512 0.809 -6.798 1.00 0.00 H -ATOM 60 C ALA B 2 2.937 0.707 -4.723 1.00 0.00 C -ATOM 61 O ALA B 2 3.870 0.611 -5.536 1.00 0.00 O -HETATM 62 N HYP B 3 3.138 1.476 -3.585 1.00 0.00 N -HETATM 63 CD HYP B 3 4.484 1.588 -3.086 1.00 0.00 C -HETATM 64 HD22 HYP B 3 5.027 2.382 -3.621 1.00 0.00 H -HETATM 65 HD23 HYP B 3 5.060 0.645 -3.005 1.00 0.00 H -HETATM 66 CG HYP B 3 4.357 2.077 -1.528 1.00 0.00 C -HETATM 67 HG HYP B 3 5.162 2.551 -1.182 1.00 0.00 H -HETATM 68 OD1 HYP B 3 4.486 0.900 -0.868 1.00 0.00 O -HETATM 69 HD1 HYP B 3 3.734 0.347 -0.786 1.00 0.00 H -HETATM 70 CB HYP B 3 2.901 2.707 -1.558 1.00 0.00 C -HETATM 71 HB2 HYP B 3 2.903 3.888 -1.892 1.00 0.00 H -HETATM 72 HB3 HYP B 3 2.779 2.752 -0.433 1.00 0.00 H -HETATM 73 CA HYP B 3 2.238 1.776 -2.377 1.00 0.00 C -HETATM 74 HA HYP B 3 2.226 0.815 -1.758 1.00 0.00 H -HETATM 75 C HYP B 3 0.850 2.325 -2.663 1.00 0.00 C -HETATM 76 O HYP B 3 0.691 3.338 -3.358 1.00 0.00 O -HETATM 77 OXT HYP B 3 -0.043 1.647 -2.187 1.00 0.00 O +ATOM 40 N ALA B 1 0.504 -1.131 3.626 1.00 0.00 N +ATOM 41 H ALA B 1 0.023 -1.424 2.810 1.00 0.00 H +ATOM 42 H2 ALA B 1 -0.014 -0.375 4.045 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.558 -1.849 4.280 1.00 0.00 H +ATOM 44 CA ALA B 1 1.913 -0.765 3.339 1.00 0.00 C +ATOM 45 HA ALA B 1 1.889 0.156 2.766 1.00 0.00 H +ATOM 46 CB ALA B 1 2.619 -0.429 4.623 1.00 0.00 C +ATOM 47 HB1 ALA B 1 2.679 -1.245 5.266 1.00 0.00 H +ATOM 48 HB2 ALA B 1 3.562 0.010 4.350 1.00 0.00 H +ATOM 49 HB3 ALA B 1 2.038 0.331 5.041 1.00 0.00 H +ATOM 50 C ALA B 1 2.499 -1.881 2.505 1.00 0.00 C +ATOM 51 O ALA B 1 3.096 -2.792 3.058 1.00 0.00 O +ATOM 52 N ALA B 2 2.191 -1.841 1.241 1.00 0.00 N +ATOM 53 H ALA B 2 1.675 -1.022 0.979 1.00 0.00 H +ATOM 54 CA ALA B 2 2.371 -2.895 0.214 1.00 0.00 C +ATOM 55 HA ALA B 2 3.406 -3.222 0.108 1.00 0.00 H +ATOM 56 CB ALA B 2 1.490 -4.060 0.644 1.00 0.00 C +ATOM 57 HB1 ALA B 2 0.457 -3.666 0.609 1.00 0.00 H +ATOM 58 HB2 ALA B 2 1.477 -4.760 -0.226 1.00 0.00 H +ATOM 59 HB3 ALA B 2 1.785 -4.672 1.492 1.00 0.00 H +ATOM 60 C ALA B 2 1.998 -2.274 -1.127 1.00 0.00 C +ATOM 61 O ALA B 2 1.076 -2.788 -1.754 1.00 0.00 O +HETATM 62 N HYP B 3 2.377 -1.002 -1.402 1.00 0.00 N +HETATM 63 CD HYP B 3 3.616 -0.364 -0.867 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.349 -0.353 -1.660 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.053 -0.917 -0.059 1.00 0.00 H +HETATM 66 CG HYP B 3 3.277 1.082 -0.438 1.00 0.00 C +HETATM 67 HG HYP B 3 4.120 1.731 -0.581 1.00 0.00 H +HETATM 68 OD1 HYP B 3 2.839 1.107 0.902 1.00 0.00 O +HETATM 69 HD1 HYP B 3 3.434 0.544 1.430 1.00 0.00 H +HETATM 70 CB HYP B 3 2.127 1.422 -1.414 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.706 1.932 -2.186 1.00 0.00 H +HETATM 72 HB3 HYP B 3 1.335 2.034 -0.958 1.00 0.00 H +HETATM 73 CA HYP B 3 1.501 0.079 -1.819 1.00 0.00 C +HETATM 74 HA HYP B 3 0.560 -0.035 -1.225 1.00 0.00 H +HETATM 75 C HYP B 3 0.977 0.111 -3.287 1.00 0.00 C +HETATM 76 O HYP B 3 -0.222 0.424 -3.425 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.777 0.114 -4.231 1.00 0.00 O TER 78 HYP B 3 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -4.862 -0.875 2.950 1.00 0.00 N -ATOM 2 H ALA A 1 -4.329 -0.558 2.271 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.666 -0.404 2.714 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.023 -1.826 2.693 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.258 -0.698 4.241 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.767 0.382 4.306 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.318 -0.688 5.371 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.578 -1.774 5.467 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.732 -0.279 6.271 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.105 0.112 5.196 1.00 0.00 H -ATOM 11 C ALA A 1 -3.138 -1.656 4.479 1.00 0.00 C -ATOM 12 O ALA A 1 -2.917 -2.066 5.644 1.00 0.00 O -ATOM 13 N ALA A 2 -2.275 -1.978 3.481 1.00 0.00 N -ATOM 14 H ALA A 2 -2.489 -1.594 2.564 1.00 0.00 H -ATOM 15 CA ALA A 2 -0.971 -2.597 3.596 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.577 -2.344 4.666 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.998 -4.138 3.564 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -1.778 -4.551 4.300 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.323 -4.552 2.610 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.101 -4.526 3.910 1.00 0.00 H -ATOM 21 C ALA A 2 0.002 -1.993 2.563 1.00 0.00 C -ATOM 22 O ALA A 2 0.818 -2.756 1.966 1.00 0.00 O -HETATM 23 N HYP A 3 -0.043 -0.719 2.243 1.00 0.00 N -HETATM 24 CD HYP A 3 1.158 -0.012 1.997 1.00 0.00 C -HETATM 25 HD22 HYP A 3 1.312 -0.123 0.930 1.00 0.00 H -HETATM 26 HD23 HYP A 3 2.030 -0.457 2.468 1.00 0.00 H -HETATM 27 CG HYP A 3 1.052 1.441 2.325 1.00 0.00 C -HETATM 28 HG HYP A 3 1.800 1.917 1.738 1.00 0.00 H -HETATM 29 OD1 HYP A 3 1.368 1.693 3.631 1.00 0.00 O -HETATM 30 HD1 HYP A 3 0.591 1.609 4.104 1.00 0.00 H -HETATM 31 CB HYP A 3 -0.433 1.703 1.889 1.00 0.00 C -HETATM 32 HB2 HYP A 3 -0.444 1.770 0.821 1.00 0.00 H -HETATM 33 HB3 HYP A 3 -0.834 2.611 2.520 1.00 0.00 H -HETATM 34 CA HYP A 3 -1.005 0.411 2.448 1.00 0.00 C -HETATM 35 HA HYP A 3 -1.043 0.556 3.573 1.00 0.00 H -HETATM 36 C HYP A 3 -2.424 0.265 1.791 1.00 0.00 C -HETATM 37 O HYP A 3 -2.747 -0.688 1.005 1.00 0.00 O -HETATM 38 OXT HYP A 3 -3.290 1.103 2.167 1.00 0.00 O +ATOM 1 N ALA A 1 -2.289 2.078 -3.392 1.00 0.00 N +ATOM 2 H ALA A 1 -2.415 2.485 -2.489 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.148 2.785 -4.079 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.364 1.662 -3.325 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.356 1.111 -3.588 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.330 1.648 -3.577 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.235 0.435 -5.001 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.252 -0.066 -4.974 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.015 -0.325 -5.203 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.356 1.157 -5.822 1.00 0.00 H +ATOM 11 C ALA A 1 -3.457 0.056 -2.457 1.00 0.00 C +ATOM 12 O ALA A 1 -4.563 -0.398 -2.302 1.00 0.00 O +ATOM 13 N ALA A 2 -2.396 -0.227 -1.664 1.00 0.00 N +ATOM 14 H ALA A 2 -1.505 0.134 -1.951 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.469 -1.051 -0.501 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.407 -0.800 0.011 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.401 -2.513 -0.779 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.443 -2.753 -1.324 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.580 -3.042 0.135 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.031 -2.811 -1.579 1.00 0.00 H +ATOM 21 C ALA A 2 -1.458 -0.535 0.557 1.00 0.00 C +ATOM 22 O ALA A 2 -0.702 -1.340 1.165 1.00 0.00 O +HETATM 23 N HYP A 3 -1.369 0.809 0.787 1.00 0.00 N +HETATM 24 CD HYP A 3 -0.424 1.565 1.547 1.00 0.00 C +HETATM 25 HD22 HYP A 3 0.023 2.338 0.935 1.00 0.00 H +HETATM 26 HD23 HYP A 3 0.358 0.964 1.925 1.00 0.00 H +HETATM 27 CG HYP A 3 -1.162 2.106 2.770 1.00 0.00 C +HETATM 28 HG HYP A 3 -0.629 2.961 3.211 1.00 0.00 H +HETATM 29 OD1 HYP A 3 -1.331 1.114 3.745 1.00 0.00 O +HETATM 30 HD1 HYP A 3 -0.427 0.828 3.955 1.00 0.00 H +HETATM 31 CB HYP A 3 -2.478 2.498 2.050 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -2.627 3.523 1.790 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -3.267 2.187 2.822 1.00 0.00 H +HETATM 34 CA HYP A 3 -2.593 1.662 0.758 1.00 0.00 C +HETATM 35 HA HYP A 3 -3.561 1.158 0.815 1.00 0.00 H +HETATM 36 C HYP A 3 -2.675 2.660 -0.444 1.00 0.00 C +HETATM 37 O HYP A 3 -1.584 3.123 -0.882 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.711 2.694 -1.121 1.00 0.00 O TER 39 HYP A 3 -ATOM 40 N ALA B 1 -1.423 -0.674 -1.421 1.00 0.00 N -ATOM 41 H ALA B 1 -1.749 -0.610 -0.467 1.00 0.00 H -ATOM 42 H2 ALA B 1 -2.160 -0.875 -2.082 1.00 0.00 H -ATOM 43 H3 ALA B 1 -0.902 0.114 -1.505 1.00 0.00 H -ATOM 44 CA ALA B 1 -0.514 -1.769 -1.523 1.00 0.00 C -ATOM 45 HA ALA B 1 0.331 -1.659 -0.858 1.00 0.00 H -ATOM 46 CB ALA B 1 -1.291 -2.990 -1.089 1.00 0.00 C -ATOM 47 HB1 ALA B 1 -2.266 -3.232 -1.509 1.00 0.00 H -ATOM 48 HB2 ALA B 1 -0.727 -3.958 -1.234 1.00 0.00 H -ATOM 49 HB3 ALA B 1 -1.648 -2.834 -0.109 1.00 0.00 H -ATOM 50 C ALA B 1 0.003 -1.865 -2.990 1.00 0.00 C -ATOM 51 O ALA B 1 -0.421 -2.699 -3.783 1.00 0.00 O -ATOM 52 N ALA B 2 0.771 -0.858 -3.427 1.00 0.00 N -ATOM 53 H ALA B 2 0.891 -0.036 -2.891 1.00 0.00 H -ATOM 54 CA ALA B 2 1.226 -0.546 -4.767 1.00 0.00 C -ATOM 55 HA ALA B 2 1.471 -1.528 -5.190 1.00 0.00 H -ATOM 56 CB ALA B 2 -0.021 -0.195 -5.676 1.00 0.00 C -ATOM 57 HB1 ALA B 2 -0.562 -1.123 -5.826 1.00 0.00 H -ATOM 58 HB2 ALA B 2 -0.714 0.551 -5.249 1.00 0.00 H -ATOM 59 HB3 ALA B 2 0.348 -0.139 -6.735 1.00 0.00 H -ATOM 60 C ALA B 2 2.397 0.531 -4.960 1.00 0.00 C -ATOM 61 O ALA B 2 2.912 0.486 -6.035 1.00 0.00 O -HETATM 62 N HYP B 3 2.792 1.332 -4.004 1.00 0.00 N -HETATM 63 CD HYP B 3 3.891 2.290 -4.244 1.00 0.00 C -HETATM 64 HD22 HYP B 3 3.392 3.177 -4.549 1.00 0.00 H -HETATM 65 HD23 HYP B 3 4.436 1.982 -5.128 1.00 0.00 H -HETATM 66 CG HYP B 3 4.627 2.403 -2.930 1.00 0.00 C -HETATM 67 HG HYP B 3 5.186 3.241 -2.721 1.00 0.00 H -HETATM 68 OD1 HYP B 3 5.457 1.335 -2.674 1.00 0.00 O -HETATM 69 HD1 HYP B 3 5.892 1.543 -1.793 1.00 0.00 H -HETATM 70 CB HYP B 3 3.421 2.350 -1.927 1.00 0.00 C -HETATM 71 HB2 HYP B 3 2.850 3.229 -2.131 1.00 0.00 H -HETATM 72 HB3 HYP B 3 3.742 2.208 -0.850 1.00 0.00 H -HETATM 73 CA HYP B 3 2.518 1.291 -2.591 1.00 0.00 C -HETATM 74 HA HYP B 3 2.634 0.286 -2.290 1.00 0.00 H -HETATM 75 C HYP B 3 1.119 1.648 -2.198 1.00 0.00 C -HETATM 76 O HYP B 3 0.466 2.344 -3.027 1.00 0.00 O -HETATM 77 OXT HYP B 3 0.694 1.040 -1.195 1.00 0.00 O +ATOM 40 N ALA B 1 0.561 -0.862 3.674 1.00 0.00 N +ATOM 41 H ALA B 1 0.120 -1.050 2.753 1.00 0.00 H +ATOM 42 H2 ALA B 1 0.110 -0.014 4.076 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.446 -1.663 4.261 1.00 0.00 H +ATOM 44 CA ALA B 1 1.970 -0.589 3.364 1.00 0.00 C +ATOM 45 HA ALA B 1 2.034 0.337 2.744 1.00 0.00 H +ATOM 46 CB ALA B 1 2.804 -0.249 4.623 1.00 0.00 C +ATOM 47 HB1 ALA B 1 2.751 -1.057 5.382 1.00 0.00 H +ATOM 48 HB2 ALA B 1 3.868 -0.101 4.272 1.00 0.00 H +ATOM 49 HB3 ALA B 1 2.477 0.706 5.127 1.00 0.00 H +ATOM 50 C ALA B 1 2.492 -1.799 2.606 1.00 0.00 C +ATOM 51 O ALA B 1 3.005 -2.718 3.215 1.00 0.00 O +ATOM 52 N ALA B 2 2.190 -1.887 1.330 1.00 0.00 N +ATOM 53 H ALA B 2 1.836 -1.014 0.971 1.00 0.00 H +ATOM 54 CA ALA B 2 2.549 -2.838 0.305 1.00 0.00 C +ATOM 55 HA ALA B 2 3.656 -2.854 0.345 1.00 0.00 H +ATOM 56 CB ALA B 2 1.984 -4.251 0.547 1.00 0.00 C +ATOM 57 HB1 ALA B 2 0.883 -4.153 0.657 1.00 0.00 H +ATOM 58 HB2 ALA B 2 2.293 -4.935 -0.240 1.00 0.00 H +ATOM 59 HB3 ALA B 2 2.421 -4.539 1.509 1.00 0.00 H +ATOM 60 C ALA B 2 2.008 -2.233 -1.085 1.00 0.00 C +ATOM 61 O ALA B 2 1.147 -2.826 -1.719 1.00 0.00 O +HETATM 62 N HYP B 3 2.381 -1.016 -1.403 1.00 0.00 N +HETATM 63 CD HYP B 3 3.688 -0.470 -1.055 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.328 -0.353 -2.002 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.302 -1.144 -0.413 1.00 0.00 H +HETATM 66 CG HYP B 3 3.350 0.935 -0.472 1.00 0.00 C +HETATM 67 HG HYP B 3 4.164 1.583 -0.528 1.00 0.00 H +HETATM 68 OD1 HYP B 3 2.962 0.807 0.880 1.00 0.00 O +HETATM 69 HD1 HYP B 3 3.689 1.018 1.436 1.00 0.00 H +HETATM 70 CB HYP B 3 2.231 1.372 -1.381 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.626 1.911 -2.265 1.00 0.00 H +HETATM 72 HB3 HYP B 3 1.592 2.057 -0.875 1.00 0.00 H +HETATM 73 CA HYP B 3 1.453 0.081 -1.700 1.00 0.00 C +HETATM 74 HA HYP B 3 0.591 -0.071 -1.043 1.00 0.00 H +HETATM 75 C HYP B 3 0.900 0.032 -3.160 1.00 0.00 C +HETATM 76 O HYP B 3 -0.316 0.264 -3.246 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.767 0.002 -4.026 1.00 0.00 O TER 78 HYP B 3 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -4.772 -1.254 2.696 1.00 0.00 N -ATOM 2 H ALA A 1 -4.122 -0.409 2.590 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.695 -1.088 2.634 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.215 -1.879 2.132 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.587 -1.791 4.057 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.711 -0.893 4.681 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.623 -2.889 4.461 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.510 -3.694 3.771 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.480 -3.234 5.498 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.615 -2.526 4.297 1.00 0.00 H -ATOM 11 C ALA A 1 -3.164 -2.256 4.328 1.00 0.00 C -ATOM 12 O ALA A 1 -2.815 -2.605 5.379 1.00 0.00 O -ATOM 13 N ALA A 2 -2.328 -2.270 3.306 1.00 0.00 N -ATOM 14 H ALA A 2 -2.630 -1.875 2.355 1.00 0.00 H -ATOM 15 CA ALA A 2 -0.937 -2.498 3.496 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.646 -2.049 4.480 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.768 -4.027 3.494 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -1.481 -4.434 4.256 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.053 -4.377 2.508 1.00 0.00 H -ATOM 20 HB3 ALA A 2 0.329 -4.280 3.772 1.00 0.00 H -ATOM 21 C ALA A 2 -0.016 -1.811 2.453 1.00 0.00 C -ATOM 22 O ALA A 2 0.731 -2.547 1.759 1.00 0.00 O -HETATM 23 N HYP A 3 0.093 -0.451 2.372 1.00 0.00 N -HETATM 24 CD HYP A 3 1.226 0.239 1.677 1.00 0.00 C -HETATM 25 HD22 HYP A 3 1.280 0.110 0.631 1.00 0.00 H -HETATM 26 HD23 HYP A 3 2.246 -0.243 1.907 1.00 0.00 H -HETATM 27 CG HYP A 3 1.203 1.695 2.065 1.00 0.00 C -HETATM 28 HG HYP A 3 1.642 2.220 1.193 1.00 0.00 H -HETATM 29 OD1 HYP A 3 1.856 2.028 3.288 1.00 0.00 O -HETATM 30 HD1 HYP A 3 1.550 1.434 4.006 1.00 0.00 H -HETATM 31 CB HYP A 3 -0.266 1.945 2.232 1.00 0.00 C -HETATM 32 HB2 HYP A 3 -0.721 2.270 1.260 1.00 0.00 H -HETATM 33 HB3 HYP A 3 -0.321 2.793 2.906 1.00 0.00 H -HETATM 34 CA HYP A 3 -0.789 0.630 2.828 1.00 0.00 C -HETATM 35 HA HYP A 3 -0.780 0.572 3.925 1.00 0.00 H -HETATM 36 C HYP A 3 -2.206 0.441 2.325 1.00 0.00 C -HETATM 37 O HYP A 3 -2.474 -0.290 1.313 1.00 0.00 O -HETATM 38 OXT HYP A 3 -3.144 0.781 3.035 1.00 0.00 O +ATOM 1 N ALA A 1 -2.257 1.845 -3.341 1.00 0.00 N +ATOM 2 H ALA A 1 -2.499 2.463 -2.573 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.963 2.387 -4.136 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.392 1.383 -2.952 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.350 0.945 -3.632 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.285 1.511 -3.818 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.089 0.006 -4.815 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.200 -0.546 -4.601 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.965 -0.720 -4.858 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.984 0.593 -5.773 1.00 0.00 H +ATOM 11 C ALA A 1 -3.658 0.150 -2.306 1.00 0.00 C +ATOM 12 O ALA A 1 -4.788 0.015 -1.917 1.00 0.00 O +ATOM 13 N ALA A 2 -2.581 -0.389 -1.709 1.00 0.00 N +ATOM 14 H ALA A 2 -1.670 -0.281 -2.185 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.570 -1.081 -0.347 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.534 -0.998 0.097 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.447 -2.550 -0.704 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.514 -2.751 -1.283 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.405 -3.166 0.191 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.351 -2.838 -1.280 1.00 0.00 H +ATOM 21 C ALA A 2 -1.465 -0.560 0.670 1.00 0.00 C +ATOM 22 O ALA A 2 -0.697 -1.339 1.234 1.00 0.00 O +HETATM 23 N HYP A 3 -1.389 0.772 0.785 1.00 0.00 N +HETATM 24 CD HYP A 3 -0.383 1.440 1.554 1.00 0.00 C +HETATM 25 HD22 HYP A 3 0.148 2.199 0.977 1.00 0.00 H +HETATM 26 HD23 HYP A 3 0.234 0.727 1.968 1.00 0.00 H +HETATM 27 CG HYP A 3 -1.169 2.171 2.665 1.00 0.00 C +HETATM 28 HG HYP A 3 -0.651 3.090 2.919 1.00 0.00 H +HETATM 29 OD1 HYP A 3 -1.196 1.358 3.869 1.00 0.00 O +HETATM 30 HD1 HYP A 3 -0.386 1.543 4.421 1.00 0.00 H +HETATM 31 CB HYP A 3 -2.500 2.423 1.987 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -2.582 3.504 1.819 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -3.331 2.175 2.721 1.00 0.00 H +HETATM 34 CA HYP A 3 -2.527 1.643 0.722 1.00 0.00 C +HETATM 35 HA HYP A 3 -3.409 1.036 0.686 1.00 0.00 H +HETATM 36 C HYP A 3 -2.467 2.630 -0.458 1.00 0.00 C +HETATM 37 O HYP A 3 -1.368 2.930 -0.907 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.544 2.867 -1.057 1.00 0.00 O TER 39 HYP A 3 -ATOM 40 N ALA B 1 -1.209 -0.442 -1.137 1.00 0.00 N -ATOM 41 H ALA B 1 -1.607 -0.301 -0.199 1.00 0.00 H -ATOM 42 H2 ALA B 1 -1.884 -0.477 -1.772 1.00 0.00 H -ATOM 43 H3 ALA B 1 -0.515 0.270 -1.438 1.00 0.00 H -ATOM 44 CA ALA B 1 -0.414 -1.700 -1.197 1.00 0.00 C -ATOM 45 HA ALA B 1 0.314 -1.684 -0.420 1.00 0.00 H -ATOM 46 CB ALA B 1 -1.315 -2.913 -0.871 1.00 0.00 C -ATOM 47 HB1 ALA B 1 -2.091 -2.935 -1.587 1.00 0.00 H -ATOM 48 HB2 ALA B 1 -0.726 -3.825 -0.911 1.00 0.00 H -ATOM 49 HB3 ALA B 1 -1.601 -2.824 0.215 1.00 0.00 H -ATOM 50 C ALA B 1 0.222 -1.954 -2.618 1.00 0.00 C -ATOM 51 O ALA B 1 -0.199 -2.860 -3.320 1.00 0.00 O -ATOM 52 N ALA B 2 1.188 -1.096 -3.023 1.00 0.00 N -ATOM 53 H ALA B 2 1.555 -0.353 -2.413 1.00 0.00 H -ATOM 54 CA ALA B 2 1.756 -1.028 -4.429 1.00 0.00 C -ATOM 55 HA ALA B 2 2.085 -2.103 -4.759 1.00 0.00 H -ATOM 56 CB ALA B 2 0.689 -0.584 -5.401 1.00 0.00 C -ATOM 57 HB1 ALA B 2 -0.221 -1.118 -5.206 1.00 0.00 H -ATOM 58 HB2 ALA B 2 0.441 0.436 -5.153 1.00 0.00 H -ATOM 59 HB3 ALA B 2 0.901 -0.702 -6.465 1.00 0.00 H -ATOM 60 C ALA B 2 2.955 -0.061 -4.800 1.00 0.00 C -ATOM 61 O ALA B 2 3.585 -0.349 -5.894 1.00 0.00 O -HETATM 62 N HYP B 3 3.313 0.943 -4.041 1.00 0.00 N -HETATM 63 CD HYP B 3 4.551 1.748 -4.259 1.00 0.00 C -HETATM 64 HD22 HYP B 3 4.403 2.554 -5.005 1.00 0.00 H -HETATM 65 HD23 HYP B 3 5.303 1.145 -4.671 1.00 0.00 H -HETATM 66 CG HYP B 3 4.954 2.254 -2.901 1.00 0.00 C -HETATM 67 HG HYP B 3 5.475 3.185 -3.005 1.00 0.00 H -HETATM 68 OD1 HYP B 3 5.815 1.414 -2.172 1.00 0.00 O -HETATM 69 HD1 HYP B 3 6.442 0.996 -2.755 1.00 0.00 H -HETATM 70 CB HYP B 3 3.598 2.471 -2.222 1.00 0.00 C -HETATM 71 HB2 HYP B 3 3.315 3.452 -2.640 1.00 0.00 H -HETATM 72 HB3 HYP B 3 3.708 2.469 -1.102 1.00 0.00 H -HETATM 73 CA HYP B 3 2.757 1.341 -2.685 1.00 0.00 C -HETATM 74 HA HYP B 3 2.903 0.530 -2.003 1.00 0.00 H -HETATM 75 C HYP B 3 1.233 1.847 -2.606 1.00 0.00 C -HETATM 76 O HYP B 3 0.625 2.471 -3.515 1.00 0.00 O -HETATM 77 OXT HYP B 3 0.637 1.448 -1.553 1.00 0.00 O +ATOM 40 N ALA B 1 0.532 -0.867 3.692 1.00 0.00 N +ATOM 41 H ALA B 1 0.057 -1.385 2.912 1.00 0.00 H +ATOM 42 H2 ALA B 1 0.122 0.113 3.757 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.373 -1.321 4.546 1.00 0.00 H +ATOM 44 CA ALA B 1 1.976 -0.712 3.376 1.00 0.00 C +ATOM 45 HA ALA B 1 1.929 0.118 2.625 1.00 0.00 H +ATOM 46 CB ALA B 1 2.900 -0.352 4.584 1.00 0.00 C +ATOM 47 HB1 ALA B 1 2.783 -1.183 5.223 1.00 0.00 H +ATOM 48 HB2 ALA B 1 3.974 -0.319 4.274 1.00 0.00 H +ATOM 49 HB3 ALA B 1 2.593 0.575 5.040 1.00 0.00 H +ATOM 50 C ALA B 1 2.485 -1.926 2.588 1.00 0.00 C +ATOM 51 O ALA B 1 3.158 -2.794 3.182 1.00 0.00 O +ATOM 52 N ALA B 2 2.118 -1.931 1.322 1.00 0.00 N +ATOM 53 H ALA B 2 1.805 -1.033 0.961 1.00 0.00 H +ATOM 54 CA ALA B 2 2.545 -2.857 0.260 1.00 0.00 C +ATOM 55 HA ALA B 2 3.684 -2.920 0.186 1.00 0.00 H +ATOM 56 CB ALA B 2 1.955 -4.246 0.640 1.00 0.00 C +ATOM 57 HB1 ALA B 2 0.913 -4.279 0.966 1.00 0.00 H +ATOM 58 HB2 ALA B 2 2.174 -4.923 -0.189 1.00 0.00 H +ATOM 59 HB3 ALA B 2 2.544 -4.631 1.486 1.00 0.00 H +ATOM 60 C ALA B 2 1.980 -2.345 -1.042 1.00 0.00 C +ATOM 61 O ALA B 2 1.023 -2.910 -1.604 1.00 0.00 O +HETATM 62 N HYP B 3 2.447 -1.150 -1.492 1.00 0.00 N +HETATM 63 CD HYP B 3 3.742 -0.513 -1.102 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.340 -0.433 -2.052 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.294 -1.057 -0.366 1.00 0.00 H +HETATM 66 CG HYP B 3 3.406 0.845 -0.540 1.00 0.00 C +HETATM 67 HG HYP B 3 4.201 1.570 -0.598 1.00 0.00 H +HETATM 68 OD1 HYP B 3 2.842 0.741 0.761 1.00 0.00 O +HETATM 69 HD1 HYP B 3 3.523 0.512 1.313 1.00 0.00 H +HETATM 70 CB HYP B 3 2.257 1.186 -1.492 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.670 1.732 -2.390 1.00 0.00 H +HETATM 72 HB3 HYP B 3 1.671 1.846 -0.942 1.00 0.00 H +HETATM 73 CA HYP B 3 1.545 -0.087 -1.903 1.00 0.00 C +HETATM 74 HA HYP B 3 0.667 -0.069 -1.260 1.00 0.00 H +HETATM 75 C HYP B 3 1.034 -0.092 -3.345 1.00 0.00 C +HETATM 76 O HYP B 3 -0.196 0.124 -3.588 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.957 -0.091 -4.175 1.00 0.00 O TER 78 HYP B 3 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -4.740 -0.539 2.983 1.00 0.00 N -ATOM 2 H ALA A 1 -4.534 -0.118 3.911 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.675 -0.234 2.654 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.968 -0.238 2.367 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.691 -1.974 3.094 1.00 0.00 C -ATOM 6 HA ALA A 1 -5.558 -2.408 3.685 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.817 -2.593 1.672 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.175 -2.090 0.973 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.666 -3.645 1.667 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.894 -2.578 1.434 1.00 0.00 H -ATOM 11 C ALA A 1 -3.406 -2.325 3.872 1.00 0.00 C -ATOM 12 O ALA A 1 -3.570 -2.370 5.152 1.00 0.00 O -ATOM 13 N ALA A 2 -2.228 -2.678 3.307 1.00 0.00 N -ATOM 14 H ALA A 2 -2.273 -2.973 2.317 1.00 0.00 H -ATOM 15 CA ALA A 2 -0.838 -2.411 3.865 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.840 -1.552 4.537 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.370 -3.581 4.822 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -1.161 -3.887 5.595 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.112 -4.456 4.202 1.00 0.00 H -ATOM 20 HB3 ALA A 2 0.556 -3.316 5.317 1.00 0.00 H -ATOM 21 C ALA A 2 0.241 -2.059 2.856 1.00 0.00 C -ATOM 22 O ALA A 2 0.817 -3.004 2.330 1.00 0.00 O -HETATM 23 N HYP A 3 0.450 -0.831 2.407 1.00 0.00 N -HETATM 24 CD HYP A 3 1.730 -0.361 1.852 1.00 0.00 C -HETATM 25 HD22 HYP A 3 1.649 -0.244 0.773 1.00 0.00 H -HETATM 26 HD23 HYP A 3 2.482 -1.026 2.250 1.00 0.00 H -HETATM 27 CG HYP A 3 1.887 1.038 2.512 1.00 0.00 C -HETATM 28 HG HYP A 3 2.495 1.706 1.956 1.00 0.00 H -HETATM 29 OD1 HYP A 3 2.241 1.025 3.907 1.00 0.00 O -HETATM 30 HD1 HYP A 3 1.985 0.161 4.311 1.00 0.00 H -HETATM 31 CB HYP A 3 0.454 1.608 2.533 1.00 0.00 C -HETATM 32 HB2 HYP A 3 0.203 2.062 1.594 1.00 0.00 H -HETATM 33 HB3 HYP A 3 0.348 2.349 3.343 1.00 0.00 H -HETATM 34 CA HYP A 3 -0.361 0.318 2.879 1.00 0.00 C -HETATM 35 HA HYP A 3 -0.419 0.284 3.984 1.00 0.00 H -HETATM 36 C HYP A 3 -1.814 0.300 2.387 1.00 0.00 C -HETATM 37 O HYP A 3 -2.306 -0.450 1.502 1.00 0.00 O -HETATM 38 OXT HYP A 3 -2.621 0.961 3.059 1.00 0.00 O +ATOM 1 N ALA A 1 -2.049 1.750 -3.389 1.00 0.00 N +ATOM 2 H ALA A 1 -2.177 2.458 -2.632 1.00 0.00 H +ATOM 3 H2 ALA A 1 -1.796 2.226 -4.245 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.138 1.267 -3.244 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.181 0.802 -3.597 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.974 1.545 -3.815 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.047 -0.193 -4.800 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.246 -0.857 -4.809 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -3.936 -0.846 -4.722 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.085 0.341 -5.726 1.00 0.00 H +ATOM 11 C ALA A 1 -3.466 0.037 -2.294 1.00 0.00 C +ATOM 12 O ALA A 1 -4.648 -0.017 -1.952 1.00 0.00 O +ATOM 13 N ALA A 2 -2.423 -0.493 -1.566 1.00 0.00 N +ATOM 14 H ALA A 2 -1.497 -0.546 -2.000 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.643 -1.016 -0.251 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.555 -0.688 0.233 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.782 -2.557 -0.301 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.906 -2.973 -0.755 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.903 -3.015 0.625 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.668 -2.721 -0.862 1.00 0.00 H +ATOM 21 C ALA A 2 -1.441 -0.557 0.683 1.00 0.00 C +ATOM 22 O ALA A 2 -0.685 -1.365 1.162 1.00 0.00 O +HETATM 23 N HYP A 3 -1.372 0.784 0.849 1.00 0.00 N +HETATM 24 CD HYP A 3 -0.220 1.438 1.442 1.00 0.00 C +HETATM 25 HD22 HYP A 3 0.246 2.139 0.759 1.00 0.00 H +HETATM 26 HD23 HYP A 3 0.568 0.778 1.721 1.00 0.00 H +HETATM 27 CG HYP A 3 -0.817 2.173 2.643 1.00 0.00 C +HETATM 28 HG HYP A 3 -0.133 3.039 2.849 1.00 0.00 H +HETATM 29 OD1 HYP A 3 -1.172 1.236 3.708 1.00 0.00 O +HETATM 30 HD1 HYP A 3 -0.356 0.689 3.897 1.00 0.00 H +HETATM 31 CB HYP A 3 -2.109 2.737 2.026 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -1.804 3.715 1.675 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -2.999 2.744 2.717 1.00 0.00 H +HETATM 34 CA HYP A 3 -2.418 1.849 0.837 1.00 0.00 C +HETATM 35 HA HYP A 3 -3.337 1.379 1.085 1.00 0.00 H +HETATM 36 C HYP A 3 -2.501 2.621 -0.537 1.00 0.00 C +HETATM 37 O HYP A 3 -1.395 2.851 -1.044 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.520 2.746 -1.181 1.00 0.00 O TER 39 HYP A 3 -ATOM 40 N ALA B 1 -1.315 -0.511 -0.913 1.00 0.00 N -ATOM 41 H ALA B 1 -1.588 -0.240 0.031 1.00 0.00 H -ATOM 42 H2 ALA B 1 -2.193 -0.779 -1.261 1.00 0.00 H -ATOM 43 H3 ALA B 1 -0.878 0.334 -1.244 1.00 0.00 H -ATOM 44 CA ALA B 1 -0.382 -1.627 -1.070 1.00 0.00 C -ATOM 45 HA ALA B 1 0.445 -1.459 -0.462 1.00 0.00 H -ATOM 46 CB ALA B 1 -1.055 -2.961 -0.499 1.00 0.00 C -ATOM 47 HB1 ALA B 1 -1.938 -3.337 -1.120 1.00 0.00 H -ATOM 48 HB2 ALA B 1 -0.251 -3.588 -0.281 1.00 0.00 H -ATOM 49 HB3 ALA B 1 -1.425 -2.697 0.455 1.00 0.00 H -ATOM 50 C ALA B 1 0.222 -1.707 -2.505 1.00 0.00 C -ATOM 51 O ALA B 1 0.047 -2.754 -3.135 1.00 0.00 O -ATOM 52 N ALA B 2 0.813 -0.606 -2.966 1.00 0.00 N -ATOM 53 H ALA B 2 0.913 0.157 -2.347 1.00 0.00 H -ATOM 54 CA ALA B 2 1.383 -0.504 -4.342 1.00 0.00 C -ATOM 55 HA ALA B 2 1.801 -1.461 -4.666 1.00 0.00 H -ATOM 56 CB ALA B 2 0.238 -0.083 -5.227 1.00 0.00 C -ATOM 57 HB1 ALA B 2 -0.607 -0.711 -5.190 1.00 0.00 H -ATOM 58 HB2 ALA B 2 -0.040 0.913 -5.061 1.00 0.00 H -ATOM 59 HB3 ALA B 2 0.568 -0.177 -6.288 1.00 0.00 H -ATOM 60 C ALA B 2 2.571 0.529 -4.390 1.00 0.00 C -ATOM 61 O ALA B 2 3.203 0.579 -5.478 1.00 0.00 O -HETATM 62 N HYP B 3 2.878 1.413 -3.438 1.00 0.00 N -HETATM 63 CD HYP B 3 4.025 2.229 -3.548 1.00 0.00 C -HETATM 64 HD22 HYP B 3 3.703 3.170 -4.010 1.00 0.00 H -HETATM 65 HD23 HYP B 3 4.795 1.595 -4.031 1.00 0.00 H -HETATM 66 CG HYP B 3 4.630 2.406 -2.169 1.00 0.00 C -HETATM 67 HG HYP B 3 5.036 3.427 -1.992 1.00 0.00 H -HETATM 68 OD1 HYP B 3 5.544 1.410 -1.849 1.00 0.00 O -HETATM 69 HD1 HYP B 3 6.229 1.551 -2.493 1.00 0.00 H -HETATM 70 CB HYP B 3 3.455 2.361 -1.241 1.00 0.00 C -HETATM 71 HB2 HYP B 3 3.064 3.328 -1.112 1.00 0.00 H -HETATM 72 HB3 HYP B 3 3.742 1.889 -0.312 1.00 0.00 H -HETATM 73 CA HYP B 3 2.519 1.426 -2.030 1.00 0.00 C -HETATM 74 HA HYP B 3 2.772 0.438 -1.527 1.00 0.00 H -HETATM 75 C HYP B 3 1.076 1.899 -1.751 1.00 0.00 C -HETATM 76 O HYP B 3 0.507 2.554 -2.664 1.00 0.00 O -HETATM 77 OXT HYP B 3 0.492 1.358 -0.760 1.00 0.00 O +ATOM 40 N ALA B 1 0.559 -1.037 3.679 1.00 0.00 N +ATOM 41 H ALA B 1 0.129 -1.559 2.923 1.00 0.00 H +ATOM 42 H2 ALA B 1 0.090 -0.085 3.744 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.564 -1.478 4.503 1.00 0.00 H +ATOM 44 CA ALA B 1 1.917 -0.805 3.309 1.00 0.00 C +ATOM 45 HA ALA B 1 1.960 0.119 2.724 1.00 0.00 H +ATOM 46 CB ALA B 1 2.652 -0.569 4.537 1.00 0.00 C +ATOM 47 HB1 ALA B 1 2.720 -1.400 5.203 1.00 0.00 H +ATOM 48 HB2 ALA B 1 3.695 -0.263 4.273 1.00 0.00 H +ATOM 49 HB3 ALA B 1 2.181 0.286 5.008 1.00 0.00 H +ATOM 50 C ALA B 1 2.360 -1.927 2.510 1.00 0.00 C +ATOM 51 O ALA B 1 3.043 -2.805 2.995 1.00 0.00 O +ATOM 52 N ALA B 2 2.069 -1.899 1.215 1.00 0.00 N +ATOM 53 H ALA B 2 1.562 -1.083 0.828 1.00 0.00 H +ATOM 54 CA ALA B 2 2.330 -2.975 0.266 1.00 0.00 C +ATOM 55 HA ALA B 2 3.397 -3.259 0.191 1.00 0.00 H +ATOM 56 CB ALA B 2 1.496 -4.191 0.654 1.00 0.00 C +ATOM 57 HB1 ALA B 2 0.493 -3.820 0.768 1.00 0.00 H +ATOM 58 HB2 ALA B 2 1.558 -4.906 -0.180 1.00 0.00 H +ATOM 59 HB3 ALA B 2 1.834 -4.615 1.590 1.00 0.00 H +ATOM 60 C ALA B 2 1.867 -2.347 -1.088 1.00 0.00 C +ATOM 61 O ALA B 2 1.038 -2.904 -1.814 1.00 0.00 O +HETATM 62 N HYP B 3 2.380 -1.179 -1.472 1.00 0.00 N +HETATM 63 CD HYP B 3 3.637 -0.579 -0.988 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.342 -0.652 -1.760 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.091 -0.992 -0.151 1.00 0.00 H +HETATM 66 CG HYP B 3 3.320 0.893 -0.625 1.00 0.00 C +HETATM 67 HG HYP B 3 4.083 1.585 -0.879 1.00 0.00 H +HETATM 68 OD1 HYP B 3 2.982 0.946 0.802 1.00 0.00 O +HETATM 69 HD1 HYP B 3 3.443 1.687 1.198 1.00 0.00 H +HETATM 70 CB HYP B 3 2.150 1.232 -1.578 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.614 1.551 -2.598 1.00 0.00 H +HETATM 72 HB3 HYP B 3 1.503 1.940 -1.156 1.00 0.00 H +HETATM 73 CA HYP B 3 1.448 -0.110 -1.868 1.00 0.00 C +HETATM 74 HA HYP B 3 0.615 -0.026 -1.221 1.00 0.00 H +HETATM 75 C HYP B 3 0.895 -0.271 -3.309 1.00 0.00 C +HETATM 76 O HYP B 3 -0.332 -0.125 -3.510 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.751 -0.344 -4.198 1.00 0.00 O TER 78 HYP B 3 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -4.939 -0.304 2.752 1.00 0.00 N -ATOM 2 H ALA A 1 -4.701 0.116 3.661 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.885 -0.047 2.445 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.229 -0.004 2.080 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.930 -1.785 3.008 1.00 0.00 C -ATOM 6 HA ALA A 1 -5.873 -2.113 3.532 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.922 -2.561 1.654 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -4.180 -2.110 1.053 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.716 -3.583 1.931 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -5.914 -2.540 1.190 1.00 0.00 H -ATOM 11 C ALA A 1 -3.699 -2.145 3.928 1.00 0.00 C -ATOM 12 O ALA A 1 -3.845 -2.137 5.147 1.00 0.00 O -ATOM 13 N ALA A 2 -2.551 -2.561 3.362 1.00 0.00 N -ATOM 14 H ALA A 2 -2.562 -2.701 2.396 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.284 -2.538 4.089 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.342 -1.824 4.917 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.982 -3.922 4.698 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -1.739 -4.485 5.207 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.824 -4.552 3.804 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.062 -3.946 5.186 1.00 0.00 H -ATOM 21 C ALA A 2 -0.151 -2.146 3.129 1.00 0.00 C -ATOM 22 O ALA A 2 0.186 -2.936 2.276 1.00 0.00 O -HETATM 23 N HYP A 3 0.292 -0.874 3.173 1.00 0.00 N -HETATM 24 CD HYP A 3 1.606 -0.468 2.885 1.00 0.00 C -HETATM 25 HD22 HYP A 3 1.672 -0.177 1.793 1.00 0.00 H -HETATM 26 HD23 HYP A 3 2.280 -1.314 3.090 1.00 0.00 H -HETATM 27 CG HYP A 3 1.882 0.808 3.632 1.00 0.00 C -HETATM 28 HG HYP A 3 2.672 1.432 3.147 1.00 0.00 H -HETATM 29 OD1 HYP A 3 2.237 0.501 4.996 1.00 0.00 O -HETATM 30 HD1 HYP A 3 1.488 0.252 5.494 1.00 0.00 H -HETATM 31 CB HYP A 3 0.458 1.434 3.469 1.00 0.00 C -HETATM 32 HB2 HYP A 3 0.323 1.865 2.550 1.00 0.00 H -HETATM 33 HB3 HYP A 3 0.314 2.213 4.240 1.00 0.00 H -HETATM 34 CA HYP A 3 -0.458 0.203 3.728 1.00 0.00 C -HETATM 35 HA HYP A 3 -0.456 0.064 4.744 1.00 0.00 H -HETATM 36 C HYP A 3 -1.894 0.398 3.080 1.00 0.00 C -HETATM 37 O HYP A 3 -2.254 -0.112 1.995 1.00 0.00 O -HETATM 38 OXT HYP A 3 -2.767 0.937 3.785 1.00 0.00 O +ATOM 1 N ALA A 1 -2.321 1.889 -3.532 1.00 0.00 N +ATOM 2 H ALA A 1 -2.480 2.601 -2.754 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.287 2.379 -4.415 1.00 0.00 H +ATOM 4 H3 ALA A 1 -1.531 1.293 -3.311 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.461 0.921 -3.584 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.344 1.599 -3.746 1.00 0.00 H +ATOM 7 CB ALA A 1 -3.491 0.006 -4.805 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.967 -0.891 -4.805 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.548 -0.239 -5.039 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -3.177 0.547 -5.694 1.00 0.00 H +ATOM 11 C ALA A 1 -3.691 0.171 -2.315 1.00 0.00 C +ATOM 12 O ALA A 1 -4.858 0.074 -2.019 1.00 0.00 O +ATOM 13 N ALA A 2 -2.712 -0.275 -1.669 1.00 0.00 N +ATOM 14 H ALA A 2 -1.796 -0.303 -2.123 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.736 -0.903 -0.306 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.660 -0.487 0.135 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.816 -2.473 -0.323 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.830 -2.882 -0.650 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -3.011 -2.890 0.645 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.629 -2.858 -0.982 1.00 0.00 H +ATOM 21 C ALA A 2 -1.494 -0.430 0.536 1.00 0.00 C +ATOM 22 O ALA A 2 -0.706 -1.243 0.971 1.00 0.00 O +HETATM 23 N HYP A 3 -1.324 0.853 0.807 1.00 0.00 N +HETATM 24 CD HYP A 3 -0.072 1.421 1.396 1.00 0.00 C +HETATM 25 HD22 HYP A 3 0.373 2.149 0.676 1.00 0.00 H +HETATM 26 HD23 HYP A 3 0.629 0.594 1.709 1.00 0.00 H +HETATM 27 CG HYP A 3 -0.591 2.118 2.593 1.00 0.00 C +HETATM 28 HG HYP A 3 0.142 2.776 2.978 1.00 0.00 H +HETATM 29 OD1 HYP A 3 -1.012 1.186 3.582 1.00 0.00 O +HETATM 30 HD1 HYP A 3 -0.278 0.557 3.680 1.00 0.00 H +HETATM 31 CB HYP A 3 -1.857 2.727 2.035 1.00 0.00 C +HETATM 32 HB2 HYP A 3 -1.557 3.709 1.651 1.00 0.00 H +HETATM 33 HB3 HYP A 3 -2.675 2.981 2.776 1.00 0.00 H +HETATM 34 CA HYP A 3 -2.301 1.934 0.777 1.00 0.00 C +HETATM 35 HA HYP A 3 -3.317 1.663 1.002 1.00 0.00 H +HETATM 36 C HYP A 3 -2.313 2.707 -0.538 1.00 0.00 C +HETATM 37 O HYP A 3 -1.309 2.956 -1.112 1.00 0.00 O +HETATM 38 OXT HYP A 3 -3.405 2.879 -1.152 1.00 0.00 O TER 39 HYP A 3 -ATOM 40 N ALA B 1 -0.656 -0.069 -0.243 1.00 0.00 N -ATOM 41 H ALA B 1 -1.114 -0.113 0.702 1.00 0.00 H -ATOM 42 H2 ALA B 1 -1.203 0.447 -0.898 1.00 0.00 H -ATOM 43 H3 ALA B 1 0.202 0.430 -0.160 1.00 0.00 H -ATOM 44 CA ALA B 1 -0.419 -1.464 -0.605 1.00 0.00 C -ATOM 45 HA ALA B 1 0.458 -1.828 -0.038 1.00 0.00 H -ATOM 46 CB ALA B 1 -1.612 -2.280 -0.350 1.00 0.00 C -ATOM 47 HB1 ALA B 1 -2.478 -1.848 -0.844 1.00 0.00 H -ATOM 48 HB2 ALA B 1 -1.491 -3.379 -0.544 1.00 0.00 H -ATOM 49 HB3 ALA B 1 -1.869 -2.222 0.679 1.00 0.00 H -ATOM 50 C ALA B 1 -0.054 -1.600 -2.138 1.00 0.00 C -ATOM 51 O ALA B 1 -0.616 -2.443 -2.845 1.00 0.00 O -ATOM 52 N ALA B 2 0.851 -0.705 -2.604 1.00 0.00 N -ATOM 53 H ALA B 2 1.356 -0.144 -1.969 1.00 0.00 H -ATOM 54 CA ALA B 2 1.014 -0.258 -4.013 1.00 0.00 C -ATOM 55 HA ALA B 2 1.094 -1.085 -4.684 1.00 0.00 H -ATOM 56 CB ALA B 2 -0.302 0.309 -4.492 1.00 0.00 C -ATOM 57 HB1 ALA B 2 -0.976 -0.526 -4.740 1.00 0.00 H -ATOM 58 HB2 ALA B 2 -0.805 0.788 -3.658 1.00 0.00 H -ATOM 59 HB3 ALA B 2 -0.222 0.926 -5.404 1.00 0.00 H -ATOM 60 C ALA B 2 2.149 0.784 -4.365 1.00 0.00 C -ATOM 61 O ALA B 2 2.301 1.088 -5.522 1.00 0.00 O -HETATM 62 N HYP B 3 2.871 1.453 -3.430 1.00 0.00 N -HETATM 63 CD HYP B 3 3.816 2.495 -3.941 1.00 0.00 C -HETATM 64 HD22 HYP B 3 3.395 3.489 -4.029 1.00 0.00 H -HETATM 65 HD23 HYP B 3 4.381 2.193 -4.840 1.00 0.00 H -HETATM 66 CG HYP B 3 4.808 2.707 -2.779 1.00 0.00 C -HETATM 67 HG HYP B 3 5.164 3.749 -2.707 1.00 0.00 H -HETATM 68 OD1 HYP B 3 5.984 1.819 -2.893 1.00 0.00 O -HETATM 69 HD1 HYP B 3 6.475 2.219 -3.663 1.00 0.00 H -HETATM 70 CB HYP B 3 4.107 2.391 -1.507 1.00 0.00 C -HETATM 71 HB2 HYP B 3 3.646 3.334 -1.073 1.00 0.00 H -HETATM 72 HB3 HYP B 3 4.572 1.882 -0.604 1.00 0.00 H -HETATM 73 CA HYP B 3 3.026 1.385 -1.920 1.00 0.00 C -HETATM 74 HA HYP B 3 3.316 0.360 -1.707 1.00 0.00 H -HETATM 75 C HYP B 3 1.757 1.692 -1.147 1.00 0.00 C -HETATM 76 O HYP B 3 0.705 2.024 -1.738 1.00 0.00 O -HETATM 77 OXT HYP B 3 1.776 1.148 -0.054 1.00 0.00 O +ATOM 40 N ALA B 1 0.561 -1.006 3.463 1.00 0.00 N +ATOM 41 H ALA B 1 0.185 -1.175 2.537 1.00 0.00 H +ATOM 42 H2 ALA B 1 0.180 -0.057 3.764 1.00 0.00 H +ATOM 43 H3 ALA B 1 0.269 -1.685 4.074 1.00 0.00 H +ATOM 44 CA ALA B 1 2.032 -0.946 3.409 1.00 0.00 C +ATOM 45 HA ALA B 1 2.323 -0.054 2.881 1.00 0.00 H +ATOM 46 CB ALA B 1 2.711 -0.793 4.823 1.00 0.00 C +ATOM 47 HB1 ALA B 1 2.522 -1.604 5.490 1.00 0.00 H +ATOM 48 HB2 ALA B 1 3.812 -0.767 4.646 1.00 0.00 H +ATOM 49 HB3 ALA B 1 2.479 0.135 5.319 1.00 0.00 H +ATOM 50 C ALA B 1 2.505 -2.149 2.499 1.00 0.00 C +ATOM 51 O ALA B 1 3.330 -2.903 2.974 1.00 0.00 O +ATOM 52 N ALA B 2 2.058 -2.149 1.234 1.00 0.00 N +ATOM 53 H ALA B 2 1.609 -1.286 0.864 1.00 0.00 H +ATOM 54 CA ALA B 2 2.301 -3.140 0.183 1.00 0.00 C +ATOM 55 HA ALA B 2 3.367 -3.350 0.171 1.00 0.00 H +ATOM 56 CB ALA B 2 1.501 -4.376 0.394 1.00 0.00 C +ATOM 57 HB1 ALA B 2 0.459 -4.137 0.597 1.00 0.00 H +ATOM 58 HB2 ALA B 2 1.572 -5.097 -0.458 1.00 0.00 H +ATOM 59 HB3 ALA B 2 1.922 -4.868 1.326 1.00 0.00 H +ATOM 60 C ALA B 2 1.822 -2.385 -1.110 1.00 0.00 C +ATOM 61 O ALA B 2 0.894 -2.793 -1.839 1.00 0.00 O +HETATM 62 N HYP B 3 2.382 -1.188 -1.374 1.00 0.00 N +HETATM 63 CD HYP B 3 3.656 -0.618 -0.956 1.00 0.00 C +HETATM 64 HD22 HYP B 3 4.219 -0.586 -1.920 1.00 0.00 H +HETATM 65 HD23 HYP B 3 4.198 -1.151 -0.184 1.00 0.00 H +HETATM 66 CG HYP B 3 3.296 0.835 -0.537 1.00 0.00 C +HETATM 67 HG HYP B 3 4.140 1.470 -0.580 1.00 0.00 H +HETATM 68 OD1 HYP B 3 2.911 0.810 0.782 1.00 0.00 O +HETATM 69 HD1 HYP B 3 1.973 1.167 0.876 1.00 0.00 H +HETATM 70 CB HYP B 3 2.308 1.231 -1.588 1.00 0.00 C +HETATM 71 HB2 HYP B 3 2.861 1.546 -2.496 1.00 0.00 H +HETATM 72 HB3 HYP B 3 1.697 2.026 -1.450 1.00 0.00 H +HETATM 73 CA HYP B 3 1.510 -0.071 -1.810 1.00 0.00 C +HETATM 74 HA HYP B 3 0.688 -0.061 -1.070 1.00 0.00 H +HETATM 75 C HYP B 3 0.813 -0.115 -3.196 1.00 0.00 C +HETATM 76 O HYP B 3 -0.423 -0.011 -3.243 1.00 0.00 O +HETATM 77 OXT HYP B 3 1.542 -0.110 -4.199 1.00 0.00 O TER 78 HYP B 3 ENDMDL CONECT 21 23 diff --git a/amber/test/cases/protein.15/test.json b/amber/test/cases/protein.15/test.json index 1e22915a..bb609e4f 100644 --- a/amber/test/cases/protein.15/test.json +++ b/amber/test/cases/protein.15/test.json @@ -1,50 +1,54 @@ -[ - [ - [ - "oldff/leaprc.ff14SB", - "leaprc.phosaa14SB" +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] ], [ - "ff14SB.xml", - "phosaa14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" - ] - ], - [ - [ - "oldff/leaprc.ff99SB", - "leaprc.phosaa10" + [ + "oldff/leaprc.ff99SB", + "leaprc.phosaa10" + ], + [ + "ff99SB.xml", + "phosaa10.xml" + ] ], [ - "ff99SB.xml", - "phosaa10.xml" - ] - ], - [ - [ - "leaprc.protein.ff19SB", - "leaprc.phosaa19SB" + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] ], [ - "protein.ff19SB.xml", - "phosaa19SB.xml" + [ + "leaprc.protein.fb15", + "leaprc.phosfb18" + ], + [ + "protein.fb15.xml", + "phosfb18.xml" + ] ] ], - [ - [ - "leaprc.protein.fb15", - "leaprc.phosfb18" - ], - [ - "protein.fb15.xml", - "phosfb18.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.15/test.pdb b/amber/test/cases/protein.15/test.pdb index ab7def29..69caf299 100644 --- a/amber/test/cases/protein.15/test.pdb +++ b/amber/test/cases/protein.15/test.pdb @@ -1,1582 +1,1582 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -3.596 -7.555 4.909 1.00 0.00 N -ATOM 2 H ALA A 1 -3.517 -7.366 5.878 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.189 -8.413 4.530 1.00 0.00 H -ATOM 4 H3 ALA A 1 -3.926 -6.657 4.353 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.213 -7.799 4.336 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.620 -6.903 4.596 1.00 0.00 H -ATOM 7 CB ALA A 1 -1.427 -8.919 5.126 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -2.031 -9.644 5.548 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -0.762 -9.399 4.413 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -0.839 -8.403 5.926 1.00 0.00 H -ATOM 11 C ALA A 1 -2.379 -7.902 2.839 1.00 0.00 C -ATOM 12 O ALA A 1 -2.270 -9.007 2.303 1.00 0.00 O -ATOM 13 N ALA A 2 -2.632 -6.822 2.139 1.00 0.00 N -ATOM 14 H ALA A 2 -2.593 -5.889 2.631 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.390 -6.567 0.663 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.916 -5.691 0.466 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.989 -6.088 0.379 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.455 -7.077 0.424 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.819 -5.678 -0.634 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.761 -5.427 1.229 1.00 0.00 H -ATOM 21 C ALA A 2 -3.012 -7.529 -0.541 1.00 0.00 C -ATOM 22 O ALA A 2 -2.889 -7.182 -1.700 1.00 0.00 O -HETATM 23 N PTR A 3 -3.656 -8.682 -0.242 1.00 0.00 N -HETATM 24 H PTR A 3 -3.378 -9.093 0.695 1.00 0.00 H -HETATM 25 CA PTR A 3 -4.423 -9.475 -1.193 1.00 0.00 C -HETATM 26 HA PTR A 3 -4.103 -9.419 -2.197 1.00 0.00 H -HETATM 27 CB PTR A 3 -4.509 -10.989 -0.857 1.00 0.00 C -HETATM 28 HB2 PTR A 3 -4.823 -11.217 0.109 1.00 0.00 H -HETATM 29 HB3 PTR A 3 -5.224 -11.545 -1.382 1.00 0.00 H -HETATM 30 CG PTR A 3 -3.246 -11.786 -0.882 1.00 0.00 C -HETATM 31 CD1 PTR A 3 -2.636 -11.972 -2.156 1.00 0.00 C -HETATM 32 HD1 PTR A 3 -2.654 -11.134 -2.846 1.00 0.00 H -HETATM 33 CE1 PTR A 3 -1.692 -13.012 -2.436 1.00 0.00 C -HETATM 34 HE1 PTR A 3 -1.059 -13.003 -3.304 1.00 0.00 H -HETATM 35 CZ PTR A 3 -1.527 -14.095 -1.609 1.00 0.00 C -HETATM 36 CE2 PTR A 3 -2.075 -13.998 -0.305 1.00 0.00 C -HETATM 37 HE2 PTR A 3 -1.876 -14.742 0.529 1.00 0.00 H -HETATM 38 CD2 PTR A 3 -2.885 -12.826 -0.015 1.00 0.00 C -HETATM 39 HD2 PTR A 3 -3.317 -12.721 0.910 1.00 0.00 H -HETATM 40 OH PTR A 3 -0.533 -14.948 -1.664 1.00 0.00 O -HETATM 41 P PTR A 3 -0.652 -16.387 -2.354 1.00 0.00 P -HETATM 42 O1P PTR A 3 -1.922 -16.265 -3.142 1.00 0.00 O -HETATM 43 O2P PTR A 3 0.500 -16.544 -3.241 1.00 0.00 O -HETATM 44 O3P PTR A 3 -0.559 -17.283 -1.199 1.00 0.00 O -HETATM 45 C PTR A 3 -5.828 -8.814 -1.271 1.00 0.00 C -HETATM 46 O PTR A 3 -6.221 -8.387 -2.405 1.00 0.00 O -HETATM 47 N S1P A 4 -6.597 -8.646 -0.175 1.00 0.00 N -HETATM 48 H S1P A 4 -6.298 -9.023 0.571 1.00 0.00 H -HETATM 49 CA S1P A 4 -7.968 -8.056 -0.152 1.00 0.00 C -HETATM 50 HA S1P A 4 -8.169 -7.241 -0.852 1.00 0.00 H -HETATM 51 CB S1P A 4 -8.990 -9.150 -0.481 1.00 0.00 C -HETATM 52 HB2 S1P A 4 -8.357 -10.056 -0.438 1.00 0.00 H -HETATM 53 HB3 S1P A 4 -9.667 -9.137 0.363 1.00 0.00 H -HETATM 54 OG S1P A 4 -9.526 -9.097 -1.805 1.00 0.00 O -HETATM 55 P S1P A 4 -10.816 -9.996 -2.298 1.00 0.00 P -HETATM 56 O1P S1P A 4 -10.438 -11.555 -2.149 1.00 0.00 O -HETATM 57 O2P S1P A 4 -11.962 -9.844 -1.363 1.00 0.00 O -HETATM 58 O3P S1P A 4 -11.134 -9.612 -3.658 1.00 0.00 O -HETATM 59 H1P S1P A 4 -10.173 -11.895 -1.305 1.00 0.00 H -HETATM 60 C S1P A 4 -8.209 -7.354 1.237 1.00 0.00 C -HETATM 61 O S1P A 4 -9.351 -7.226 1.650 1.00 0.00 O -HETATM 62 N SEP A 5 -7.227 -6.962 2.037 1.00 0.00 N -HETATM 63 H SEP A 5 -6.297 -6.978 1.573 1.00 0.00 H -HETATM 64 CA SEP A 5 -7.284 -6.277 3.337 1.00 0.00 C -HETATM 65 HA SEP A 5 -8.204 -5.594 3.240 1.00 0.00 H -HETATM 66 CB SEP A 5 -7.512 -7.339 4.427 1.00 0.00 C -HETATM 67 HB2 SEP A 5 -7.945 -6.802 5.331 1.00 0.00 H -HETATM 68 HB3 SEP A 5 -8.350 -7.937 4.111 1.00 0.00 H -HETATM 69 OG SEP A 5 -6.480 -8.190 4.563 1.00 0.00 O -HETATM 70 P SEP A 5 -6.360 -9.310 5.708 1.00 0.00 P -HETATM 71 O1P SEP A 5 -5.006 -9.843 5.412 1.00 0.00 O -HETATM 72 O2P SEP A 5 -6.527 -8.637 7.008 1.00 0.00 O -HETATM 73 O3P SEP A 5 -7.526 -10.187 5.422 1.00 0.00 O -HETATM 74 C SEP A 5 -6.134 -5.330 3.714 1.00 0.00 C -HETATM 75 O SEP A 5 -5.058 -5.580 3.397 1.00 0.00 O -HETATM 76 N T1P A 6 -6.445 -4.215 4.381 1.00 0.00 N -HETATM 77 H T1P A 6 -7.444 -4.041 4.617 1.00 0.00 H -HETATM 78 CA T1P A 6 -5.513 -3.457 5.295 1.00 0.00 C -HETATM 79 HA T1P A 6 -5.171 -4.146 6.043 1.00 0.00 H -HETATM 80 CB T1P A 6 -4.260 -2.862 4.646 1.00 0.00 C -HETATM 81 HB T1P A 6 -3.998 -3.608 3.951 1.00 0.00 H -HETATM 82 CG2 T1P A 6 -4.229 -1.386 4.035 1.00 0.00 C -HETATM 83 HG21 T1P A 6 -3.201 -1.446 3.642 1.00 0.00 H -HETATM 84 HG22 T1P A 6 -4.187 -0.629 4.838 1.00 0.00 H -HETATM 85 HG23 T1P A 6 -4.900 -1.275 3.119 1.00 0.00 H -HETATM 86 OG1 T1P A 6 -3.164 -2.973 5.525 1.00 0.00 O -HETATM 87 P T1P A 6 -2.143 -4.196 5.534 1.00 0.00 P -HETATM 88 O1P T1P A 6 -0.754 -3.631 5.982 1.00 0.00 O -HETATM 89 O2P T1P A 6 -2.023 -4.700 4.108 1.00 0.00 O -HETATM 90 O3P T1P A 6 -2.564 -5.220 6.489 1.00 0.00 O -HETATM 91 H1P T1P A 6 -0.117 -3.593 5.283 1.00 0.00 H -HETATM 92 C T1P A 6 -6.248 -2.431 6.189 1.00 0.00 C -HETATM 93 O T1P A 6 -6.362 -2.645 7.434 1.00 0.00 O -HETATM 94 N TPO A 7 -6.876 -1.350 5.685 1.00 0.00 N -HETATM 95 H TPO A 7 -6.597 -1.230 4.739 1.00 0.00 H -HETATM 96 CA TPO A 7 -7.446 -0.139 6.271 1.00 0.00 C -HETATM 97 HA TPO A 7 -7.808 0.435 5.255 1.00 0.00 H -HETATM 98 CB TPO A 7 -8.780 -0.258 7.171 1.00 0.00 C -HETATM 99 HB TPO A 7 -9.287 -1.291 6.972 1.00 0.00 H -HETATM 100 CG2 TPO A 7 -8.375 -0.180 8.604 1.00 0.00 C -HETATM 101 HG21 TPO A 7 -9.187 -0.605 9.278 1.00 0.00 H -HETATM 102 HG22 TPO A 7 -8.066 0.859 8.838 1.00 0.00 H -HETATM 103 HG23 TPO A 7 -7.544 -0.672 8.707 1.00 0.00 H -HETATM 104 OG1 TPO A 7 -9.553 0.872 6.709 1.00 0.00 O -HETATM 105 P TPO A 7 -11.102 0.953 7.118 1.00 0.00 P -HETATM 106 O1P TPO A 7 -11.477 -0.299 7.799 1.00 0.00 O -HETATM 107 O2P TPO A 7 -11.075 2.178 7.943 1.00 0.00 O -HETATM 108 O3P TPO A 7 -11.785 1.106 5.809 1.00 0.00 O -HETATM 109 C TPO A 7 -6.399 0.859 6.772 1.00 0.00 C -HETATM 110 O TPO A 7 -5.380 0.558 7.348 1.00 0.00 O -HETATM 111 N Y1P A 8 -6.742 2.100 6.399 1.00 0.00 N -HETATM 112 H Y1P A 8 -7.705 2.153 6.204 1.00 0.00 H -HETATM 113 CA Y1P A 8 -6.030 3.370 6.650 1.00 0.00 C -HETATM 114 HA Y1P A 8 -6.379 3.975 5.788 1.00 0.00 H -HETATM 115 CB Y1P A 8 -6.648 4.019 7.865 1.00 0.00 C -HETATM 116 HB2 Y1P A 8 -7.676 4.035 7.640 1.00 0.00 H -HETATM 117 HB3 Y1P A 8 -6.518 3.365 8.680 1.00 0.00 H -HETATM 118 CG Y1P A 8 -6.135 5.448 8.227 1.00 0.00 C -HETATM 119 CD1 Y1P A 8 -5.930 5.788 9.569 1.00 0.00 C -HETATM 120 HD1 Y1P A 8 -5.190 5.263 10.167 1.00 0.00 H -HETATM 121 CE1 Y1P A 8 -6.589 7.004 9.959 1.00 0.00 C -HETATM 122 HE1 Y1P A 8 -6.575 7.186 11.013 1.00 0.00 H -HETATM 123 CZ Y1P A 8 -7.280 7.860 9.067 1.00 0.00 C -HETATM 124 CE2 Y1P A 8 -7.011 7.660 7.684 1.00 0.00 C -HETATM 125 HE2 Y1P A 8 -7.292 8.493 7.007 1.00 0.00 H -HETATM 126 CD2 Y1P A 8 -6.283 6.465 7.299 1.00 0.00 C -HETATM 127 HD2 Y1P A 8 -5.979 6.293 6.264 1.00 0.00 H -HETATM 128 OG Y1P A 8 -7.803 9.024 9.405 1.00 0.00 O -HETATM 129 P Y1P A 8 -7.312 10.041 10.618 1.00 0.00 P -HETATM 130 O1P Y1P A 8 -8.305 11.353 10.741 1.00 0.00 O -HETATM 131 O2P Y1P A 8 -6.023 10.611 10.243 1.00 0.00 O -HETATM 132 O3P Y1P A 8 -7.486 9.423 11.947 1.00 0.00 O -HETATM 133 H1P Y1P A 8 -8.224 11.718 9.943 1.00 0.00 H -HETATM 134 C Y1P A 8 -4.456 3.362 6.537 1.00 0.00 C -HETATM 135 O Y1P A 8 -3.912 3.439 5.481 1.00 0.00 O -ATOM 136 N ALA A 9 -3.813 3.245 7.704 1.00 0.00 N -ATOM 137 H ALA A 9 -4.364 2.971 8.488 1.00 0.00 H -ATOM 138 CA ALA A 9 -2.324 3.305 7.856 1.00 0.00 C -ATOM 139 HA ALA A 9 -1.818 2.760 7.000 1.00 0.00 H -ATOM 140 CB ALA A 9 -2.004 4.868 7.744 1.00 0.00 C -ATOM 141 HB1 ALA A 9 -2.410 5.352 8.588 1.00 0.00 H -ATOM 142 HB2 ALA A 9 -0.839 4.957 7.766 1.00 0.00 H -ATOM 143 HB3 ALA A 9 -2.452 5.378 6.932 1.00 0.00 H -ATOM 144 C ALA A 9 -1.869 2.727 9.196 1.00 0.00 C -ATOM 145 O ALA A 9 -2.693 2.169 9.930 1.00 0.00 O -ATOM 146 N ALA A 10 -0.592 2.823 9.601 1.00 0.00 N -ATOM 147 H ALA A 10 -0.005 3.130 8.879 1.00 0.00 H -ATOM 148 CA ALA A 10 0.124 2.077 10.699 1.00 0.00 C -ATOM 149 HA ALA A 10 -0.676 1.652 11.243 1.00 0.00 H -ATOM 150 CB ALA A 10 0.975 0.962 10.030 1.00 0.00 C -ATOM 151 HB1 ALA A 10 1.734 1.611 9.418 1.00 0.00 H -ATOM 152 HB2 ALA A 10 1.520 0.391 10.737 1.00 0.00 H -ATOM 153 HB3 ALA A 10 0.397 0.280 9.367 1.00 0.00 H -ATOM 154 C ALA A 10 0.773 2.973 11.838 1.00 0.00 C -ATOM 155 O ALA A 10 1.626 3.769 11.414 1.00 0.00 O -ATOM 156 OXT ALA A 10 0.516 2.783 13.018 1.00 0.00 O +ATOM 1 N ALA A 1 -4.312 -4.771 -1.101 1.00 0.00 N +ATOM 2 H ALA A 1 -4.183 -5.199 -0.199 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.116 -5.245 -1.642 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.646 -3.846 -0.830 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.050 -4.568 -1.824 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.507 -3.872 -1.214 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.212 -5.787 -1.897 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.707 -6.510 -2.582 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.269 -5.432 -2.272 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.085 -6.191 -0.865 1.00 0.00 H +ATOM 11 C ALA A 1 -3.278 -3.924 -3.214 1.00 0.00 C +ATOM 12 O ALA A 1 -4.340 -4.086 -3.825 1.00 0.00 O +ATOM 13 N ALA A 2 -2.295 -3.112 -3.611 1.00 0.00 N +ATOM 14 H ALA A 2 -1.537 -3.003 -2.956 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.510 -1.958 -4.502 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.494 -1.481 -4.201 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.350 -0.974 -4.174 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.479 -1.153 -4.804 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -1.655 0.026 -4.499 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.162 -0.923 -3.094 1.00 0.00 H +ATOM 21 C ALA A 2 -2.599 -2.357 -6.004 1.00 0.00 C +ATOM 22 O ALA A 2 -1.777 -1.906 -6.786 1.00 0.00 O +HETATM 23 N PTR A 3 -3.604 -3.126 -6.418 1.00 0.00 N +HETATM 24 H PTR A 3 -4.228 -3.451 -5.752 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.109 -3.193 -7.798 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.470 -2.598 -8.474 1.00 0.00 H +HETATM 27 CB PTR A 3 -3.946 -4.591 -8.356 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -3.076 -4.909 -7.764 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.859 -5.149 -8.107 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.559 -4.835 -9.807 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -4.420 -4.660 -10.889 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -5.384 -4.186 -10.782 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -4.004 -5.110 -12.159 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -4.750 -5.014 -12.994 1.00 0.00 H +HETATM 35 CZ PTR A 3 -2.674 -5.589 -12.448 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.728 -5.310 -11.384 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.701 -5.378 -11.573 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.188 -4.918 -10.106 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.491 -4.560 -9.393 1.00 0.00 H +HETATM 40 OH PTR A 3 -2.256 -5.556 -13.706 1.00 0.00 O +HETATM 41 P PTR A 3 -2.253 -6.817 -14.651 1.00 0.00 P +HETATM 42 O1P PTR A 3 -0.893 -6.665 -15.200 1.00 0.00 O +HETATM 43 O2P PTR A 3 -2.578 -7.957 -13.832 1.00 0.00 O +HETATM 44 O3P PTR A 3 -3.265 -6.507 -15.692 1.00 0.00 O +HETATM 45 C PTR A 3 -5.551 -2.625 -7.830 1.00 0.00 C +HETATM 46 O PTR A 3 -5.813 -1.748 -8.643 1.00 0.00 O +HETATM 47 N S1P A 4 -6.511 -3.153 -6.999 1.00 0.00 N +HETATM 48 H S1P A 4 -6.226 -3.819 -6.322 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.864 -2.523 -6.813 1.00 0.00 C +HETATM 50 HA S1P A 4 -7.814 -1.557 -7.292 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.978 -3.365 -7.597 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.755 -4.421 -7.498 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.955 -3.141 -7.098 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.226 -3.000 -8.985 1.00 0.00 O +HETATM 55 P S1P A 4 -10.645 -3.414 -9.638 1.00 0.00 P +HETATM 56 O1P S1P A 4 -11.777 -2.668 -8.831 1.00 0.00 O +HETATM 57 O2P S1P A 4 -10.648 -2.919 -11.034 1.00 0.00 O +HETATM 58 O3P S1P A 4 -10.928 -4.889 -9.464 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.555 -1.714 -8.700 1.00 0.00 H +HETATM 60 C S1P A 4 -8.327 -2.246 -5.365 1.00 0.00 C +HETATM 61 O S1P A 4 -9.378 -1.659 -5.222 1.00 0.00 O +HETATM 62 N SEP A 5 -7.551 -2.542 -4.290 1.00 0.00 N +HETATM 63 H SEP A 5 -6.634 -2.949 -4.479 1.00 0.00 H +HETATM 64 CA SEP A 5 -8.039 -2.772 -2.859 1.00 0.00 C +HETATM 65 HA SEP A 5 -9.094 -3.056 -2.968 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.506 -4.012 -2.106 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -6.408 -3.878 -1.935 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -7.919 -3.979 -1.080 1.00 0.00 H +HETATM 69 OG SEP A 5 -7.850 -5.269 -2.689 1.00 0.00 O +HETATM 70 P SEP A 5 -7.548 -6.693 -1.981 1.00 0.00 P +HETATM 71 O1P SEP A 5 -6.065 -6.716 -1.842 1.00 0.00 O +HETATM 72 O2P SEP A 5 -8.322 -6.521 -0.784 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.082 -7.738 -2.904 1.00 0.00 O +HETATM 74 C SEP A 5 -8.093 -1.565 -1.963 1.00 0.00 C +HETATM 75 O SEP A 5 -9.192 -1.181 -1.610 1.00 0.00 O +HETATM 76 N T1P A 6 -6.974 -0.913 -1.661 1.00 0.00 N +HETATM 77 H T1P A 6 -6.084 -1.249 -2.026 1.00 0.00 H +HETATM 78 CA T1P A 6 -6.934 0.267 -0.699 1.00 0.00 C +HETATM 79 HA T1P A 6 -7.386 -0.076 0.231 1.00 0.00 H +HETATM 80 CB T1P A 6 -5.425 0.597 -0.301 1.00 0.00 C +HETATM 81 HB T1P A 6 -4.891 0.681 -1.202 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -5.328 1.941 0.383 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -5.432 2.726 -0.380 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.442 2.009 0.953 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -6.143 1.989 1.081 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -4.804 -0.367 0.528 1.00 0.00 O +HETATM 87 P T1P A 6 -3.937 -1.556 -0.098 1.00 0.00 P +HETATM 88 O1P T1P A 6 -2.426 -1.099 -0.054 1.00 0.00 O +HETATM 89 O2P T1P A 6 -4.269 -1.731 -1.520 1.00 0.00 O +HETATM 90 O3P T1P A 6 -3.961 -2.747 0.722 1.00 0.00 O +HETATM 91 H1P T1P A 6 -2.049 -1.035 -0.934 1.00 0.00 H +HETATM 92 C T1P A 6 -7.683 1.583 -1.119 1.00 0.00 C +HETATM 93 O T1P A 6 -7.210 2.327 -1.985 1.00 0.00 O +HETATM 94 N TPO A 7 -8.680 2.034 -0.308 1.00 0.00 N +HETATM 95 H TPO A 7 -9.041 1.461 0.365 1.00 0.00 H +HETATM 96 CA TPO A 7 -9.396 3.405 -0.381 1.00 0.00 C +HETATM 97 HA TPO A 7 -9.273 3.658 -1.498 1.00 0.00 H +HETATM 98 CB TPO A 7 -10.872 3.479 0.002 1.00 0.00 C +HETATM 99 HB TPO A 7 -11.222 4.533 -0.078 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -11.614 2.621 -1.070 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -12.671 2.694 -0.904 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -11.489 1.586 -0.835 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -11.305 2.900 -2.093 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -11.106 3.000 1.334 1.00 0.00 O +HETATM 105 P TPO A 7 -12.487 3.244 2.107 1.00 0.00 P +HETATM 106 O1P TPO A 7 -12.113 4.066 3.289 1.00 0.00 O +HETATM 107 O2P TPO A 7 -13.394 3.963 1.161 1.00 0.00 O +HETATM 108 O3P TPO A 7 -13.009 1.918 2.409 1.00 0.00 O +HETATM 109 C TPO A 7 -8.656 4.646 0.144 1.00 0.00 C +HETATM 110 O TPO A 7 -8.795 5.694 -0.479 1.00 0.00 O +HETATM 111 N Y1P A 8 -8.011 4.628 1.250 1.00 0.00 N +HETATM 112 H Y1P A 8 -8.151 3.828 1.819 1.00 0.00 H +HETATM 113 CA Y1P A 8 -7.400 5.808 1.936 1.00 0.00 C +HETATM 114 HA Y1P A 8 -8.249 6.500 1.925 1.00 0.00 H +HETATM 115 CB Y1P A 8 -7.064 5.427 3.402 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.696 4.660 3.681 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.052 5.057 3.431 1.00 0.00 H +HETATM 118 CG Y1P A 8 -7.284 6.509 4.476 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -8.574 6.858 4.821 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -9.406 6.145 4.648 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -8.832 8.101 5.443 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -9.845 8.378 5.688 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.824 8.998 5.838 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.473 8.492 5.751 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -5.597 9.077 6.171 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.204 7.334 4.934 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.186 7.086 4.702 1.00 0.00 H +HETATM 128 OG Y1P A 8 -8.159 10.110 6.479 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.583 10.677 7.808 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.590 11.882 8.265 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -6.287 11.275 7.523 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.682 9.662 8.852 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -8.164 12.703 8.274 1.00 0.00 H +HETATM 134 C Y1P A 8 -6.165 6.502 1.193 1.00 0.00 C +HETATM 135 O Y1P A 8 -5.252 7.030 1.875 1.00 0.00 O +ATOM 136 N ALA A 9 -6.086 6.493 -0.161 1.00 0.00 N +ATOM 137 H ALA A 9 -6.849 6.099 -0.651 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.881 6.839 -0.913 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.287 7.561 -0.365 1.00 0.00 H +ATOM 140 CB ALA A 9 -4.118 5.475 -1.153 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -4.624 4.823 -1.863 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -3.100 5.533 -1.577 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.991 4.930 -0.239 1.00 0.00 H +ATOM 144 C ALA A 9 -5.236 7.484 -2.272 1.00 0.00 C +ATOM 145 O ALA A 9 -4.445 7.445 -3.210 1.00 0.00 O +ATOM 146 N ALA A 10 -6.380 8.203 -2.389 1.00 0.00 N +ATOM 147 H ALA A 10 -7.057 8.300 -1.677 1.00 0.00 H +ATOM 148 CA ALA A 10 -6.739 8.917 -3.641 1.00 0.00 C +ATOM 149 HA ALA A 10 -5.771 9.174 -4.129 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.390 7.897 -4.609 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.419 7.577 -4.389 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -7.351 8.359 -5.556 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -6.733 6.998 -4.661 1.00 0.00 H +ATOM 154 C ALA A 10 -7.601 10.184 -3.561 1.00 0.00 C +ATOM 155 O ALA A 10 -7.867 10.601 -2.388 1.00 0.00 O +ATOM 156 OXT ALA A 10 -7.855 10.822 -4.595 1.00 0.00 O TER 157 ALA A 10 -ATOM 158 N ALA B 1 4.139 2.988 -2.363 1.00 0.00 N -ATOM 159 H ALA B 1 4.941 3.627 -2.338 1.00 0.00 H -ATOM 160 H2 ALA B 1 3.434 3.163 -3.020 1.00 0.00 H -ATOM 161 H3 ALA B 1 4.645 2.198 -2.663 1.00 0.00 H -ATOM 162 CA ALA B 1 3.588 2.630 -1.077 1.00 0.00 C -ATOM 163 HA ALA B 1 3.087 3.481 -0.546 1.00 0.00 H -ATOM 164 CB ALA B 1 2.601 1.376 -1.162 1.00 0.00 C -ATOM 165 HB1 ALA B 1 1.691 1.752 -1.812 1.00 0.00 H -ATOM 166 HB2 ALA B 1 3.102 0.533 -1.588 1.00 0.00 H -ATOM 167 HB3 ALA B 1 2.248 1.035 -0.199 1.00 0.00 H -ATOM 168 C ALA B 1 4.632 2.339 -0.033 1.00 0.00 C -ATOM 169 O ALA B 1 4.562 2.898 1.027 1.00 0.00 O -ATOM 170 N ALA B 2 5.662 1.517 -0.380 1.00 0.00 N -ATOM 171 H ALA B 2 5.727 1.162 -1.381 1.00 0.00 H -ATOM 172 CA ALA B 2 6.609 0.988 0.567 1.00 0.00 C -ATOM 173 HA ALA B 2 6.243 1.306 1.486 1.00 0.00 H -ATOM 174 CB ALA B 2 6.526 -0.540 0.592 1.00 0.00 C -ATOM 175 HB1 ALA B 2 6.887 -0.948 -0.358 1.00 0.00 H -ATOM 176 HB2 ALA B 2 7.085 -0.862 1.519 1.00 0.00 H -ATOM 177 HB3 ALA B 2 5.497 -0.824 0.779 1.00 0.00 H -ATOM 178 C ALA B 2 8.050 1.525 0.582 1.00 0.00 C -ATOM 179 O ALA B 2 8.416 2.122 1.578 1.00 0.00 O -HETATM 180 N PTR B 3 8.921 1.322 -0.463 1.00 0.00 N -HETATM 181 H PTR B 3 8.604 0.983 -1.367 1.00 0.00 H -HETATM 182 CA PTR B 3 10.406 1.647 -0.381 1.00 0.00 C -HETATM 183 HA PTR B 3 10.284 2.605 0.206 1.00 0.00 H -HETATM 184 CB PTR B 3 11.012 0.515 0.449 1.00 0.00 C -HETATM 185 HB2 PTR B 3 10.260 0.179 1.045 1.00 0.00 H -HETATM 186 HB3 PTR B 3 11.030 -0.311 -0.213 1.00 0.00 H -HETATM 187 CG PTR B 3 12.357 0.646 1.197 1.00 0.00 C -HETATM 188 CD1 PTR B 3 13.474 0.092 0.700 1.00 0.00 C -HETATM 189 HD1 PTR B 3 13.431 -0.346 -0.296 1.00 0.00 H -HETATM 190 CE1 PTR B 3 14.655 0.050 1.513 1.00 0.00 C -HETATM 191 HE1 PTR B 3 15.548 -0.365 1.079 1.00 0.00 H -HETATM 192 CZ PTR B 3 14.727 0.619 2.777 1.00 0.00 C -HETATM 193 CE2 PTR B 3 13.589 1.388 3.165 1.00 0.00 C -HETATM 194 HE2 PTR B 3 13.655 1.990 4.110 1.00 0.00 H -HETATM 195 CD2 PTR B 3 12.426 1.407 2.331 1.00 0.00 C -HETATM 196 HD2 PTR B 3 11.682 2.157 2.444 1.00 0.00 H -HETATM 197 OH PTR B 3 15.917 0.870 3.371 1.00 0.00 O -HETATM 198 P PTR B 3 16.455 -0.074 4.523 1.00 0.00 P -HETATM 199 O1P PTR B 3 16.453 -1.425 3.940 1.00 0.00 O -HETATM 200 O2P PTR B 3 17.846 0.394 4.784 1.00 0.00 O -HETATM 201 O3P PTR B 3 15.553 0.177 5.656 1.00 0.00 O -HETATM 202 C PTR B 3 11.012 1.926 -1.765 1.00 0.00 C -HETATM 203 O PTR B 3 12.035 2.582 -1.863 1.00 0.00 O -HETATM 204 N S1P B 4 10.434 1.400 -2.920 1.00 0.00 N -HETATM 205 H S1P B 4 9.554 0.909 -2.873 1.00 0.00 H -HETATM 206 CA S1P B 4 10.811 1.687 -4.287 1.00 0.00 C -HETATM 207 HA S1P B 4 11.547 2.425 -4.201 1.00 0.00 H -HETATM 208 CB S1P B 4 11.405 0.441 -4.979 1.00 0.00 C -HETATM 209 HB2 S1P B 4 10.951 -0.435 -4.527 1.00 0.00 H -HETATM 210 HB3 S1P B 4 11.092 0.413 -5.987 1.00 0.00 H -HETATM 211 OG S1P B 4 12.867 0.318 -4.893 1.00 0.00 O -HETATM 212 P S1P B 4 13.718 -0.576 -5.983 1.00 0.00 P -HETATM 213 O1P S1P B 4 13.326 -0.174 -7.411 1.00 0.00 O -HETATM 214 O2P S1P B 4 15.101 -0.014 -5.844 1.00 0.00 O -HETATM 215 O3P S1P B 4 13.461 -1.993 -5.770 1.00 0.00 O -HETATM 216 H1P S1P B 4 13.920 0.407 -8.053 1.00 0.00 H -HETATM 217 C S1P B 4 9.689 2.241 -5.169 1.00 0.00 C -HETATM 218 O S1P B 4 9.931 2.587 -6.336 1.00 0.00 O -HETATM 219 N SEP B 5 8.428 2.199 -4.797 1.00 0.00 N -HETATM 220 H SEP B 5 8.378 1.718 -3.921 1.00 0.00 H -HETATM 221 CA SEP B 5 7.183 2.166 -5.560 1.00 0.00 C -HETATM 222 HA SEP B 5 7.491 2.587 -6.526 1.00 0.00 H -HETATM 223 CB SEP B 5 6.701 0.768 -5.912 1.00 0.00 C -HETATM 224 HB2 SEP B 5 5.774 0.902 -6.513 1.00 0.00 H -HETATM 225 HB3 SEP B 5 7.404 0.474 -6.658 1.00 0.00 H -HETATM 226 OG SEP B 5 6.450 -0.319 -5.049 1.00 0.00 O -HETATM 227 P SEP B 5 6.414 -0.301 -3.425 1.00 0.00 P -HETATM 228 O1P SEP B 5 7.670 0.204 -2.944 1.00 0.00 O -HETATM 229 O2P SEP B 5 5.246 0.540 -3.108 1.00 0.00 O -HETATM 230 O3P SEP B 5 6.320 -1.722 -3.069 1.00 0.00 O -HETATM 231 C SEP B 5 6.175 3.294 -5.228 1.00 0.00 C -HETATM 232 O SEP B 5 6.030 3.796 -4.075 1.00 0.00 O -HETATM 233 N T1P B 6 5.327 3.628 -6.251 1.00 0.00 N -HETATM 234 H T1P B 6 5.113 2.987 -7.036 1.00 0.00 H -HETATM 235 CA T1P B 6 4.697 4.930 -6.484 1.00 0.00 C -HETATM 236 HA T1P B 6 4.379 5.250 -5.449 1.00 0.00 H -HETATM 237 CB T1P B 6 5.627 5.897 -7.147 1.00 0.00 C -HETATM 238 HB T1P B 6 6.487 6.064 -6.437 1.00 0.00 H -HETATM 239 CG2 T1P B 6 6.318 5.402 -8.396 1.00 0.00 C -HETATM 240 HG21 T1P B 6 5.694 5.396 -9.233 1.00 0.00 H -HETATM 241 HG22 T1P B 6 6.822 4.358 -8.487 1.00 0.00 H -HETATM 242 HG23 T1P B 6 7.184 6.045 -8.587 1.00 0.00 H -HETATM 243 OG1 T1P B 6 5.054 7.192 -7.395 1.00 0.00 O -HETATM 244 P T1P B 6 5.903 8.559 -7.657 1.00 0.00 P -HETATM 245 O1P T1P B 6 5.019 9.877 -7.208 1.00 0.00 O -HETATM 246 O2P T1P B 6 6.060 8.797 -9.109 1.00 0.00 O -HETATM 247 O3P T1P B 6 7.087 8.555 -6.776 1.00 0.00 O -HETATM 248 H1P T1P B 6 4.224 9.992 -7.644 1.00 0.00 H -HETATM 249 C T1P B 6 3.319 4.639 -7.197 1.00 0.00 C -HETATM 250 O T1P B 6 2.376 4.198 -6.542 1.00 0.00 O -HETATM 251 N TPO B 7 3.225 4.902 -8.541 1.00 0.00 N -HETATM 252 H TPO B 7 4.031 5.330 -9.012 1.00 0.00 H -HETATM 253 CA TPO B 7 2.046 4.709 -9.425 1.00 0.00 C -HETATM 254 HA TPO B 7 2.168 5.129 -10.403 1.00 0.00 H -HETATM 255 CB TPO B 7 1.767 3.236 -9.939 1.00 0.00 C -HETATM 256 HB TPO B 7 2.672 2.690 -9.770 1.00 0.00 H -HETATM 257 CG2 TPO B 7 0.625 2.585 -9.119 1.00 0.00 C -HETATM 258 HG21 TPO B 7 0.876 2.557 -8.103 1.00 0.00 H -HETATM 259 HG22 TPO B 7 0.401 1.531 -9.433 1.00 0.00 H -HETATM 260 HG23 TPO B 7 -0.321 3.150 -9.234 1.00 0.00 H -HETATM 261 OG1 TPO B 7 1.448 2.872 -11.252 1.00 0.00 O -HETATM 262 P TPO B 7 2.396 3.195 -12.604 1.00 0.00 P -HETATM 263 O1P TPO B 7 2.845 1.874 -13.160 1.00 0.00 O -HETATM 264 O2P TPO B 7 1.467 3.914 -13.561 1.00 0.00 O -HETATM 265 O3P TPO B 7 3.480 4.113 -12.149 1.00 0.00 O -HETATM 266 C TPO B 7 0.804 5.471 -9.026 1.00 0.00 C -HETATM 267 O TPO B 7 0.331 6.248 -9.766 1.00 0.00 O -HETATM 268 N Y1P B 8 0.228 5.268 -7.816 1.00 0.00 N -HETATM 269 H Y1P B 8 0.575 4.507 -7.248 1.00 0.00 H -HETATM 270 CA Y1P B 8 -0.909 6.036 -7.257 1.00 0.00 C -HETATM 271 HA Y1P B 8 -0.619 7.070 -7.313 1.00 0.00 H -HETATM 272 CB Y1P B 8 -2.100 5.516 -8.131 1.00 0.00 C -HETATM 273 HB2 Y1P B 8 -1.976 5.718 -9.057 1.00 0.00 H -HETATM 274 HB3 Y1P B 8 -2.418 4.424 -7.832 1.00 0.00 H -HETATM 275 CG Y1P B 8 -3.415 6.192 -7.874 1.00 0.00 C -HETATM 276 CD1 Y1P B 8 -3.507 7.578 -7.835 1.00 0.00 C -HETATM 277 HD1 Y1P B 8 -2.630 8.110 -7.906 1.00 0.00 H -HETATM 278 CE1 Y1P B 8 -4.749 8.201 -8.119 1.00 0.00 C -HETATM 279 HE1 Y1P B 8 -4.992 9.204 -8.223 1.00 0.00 H -HETATM 280 CZ Y1P B 8 -5.942 7.396 -8.191 1.00 0.00 C -HETATM 281 CE2 Y1P B 8 -5.867 5.975 -8.000 1.00 0.00 C -HETATM 282 HE2 Y1P B 8 -6.675 5.273 -8.093 1.00 0.00 H -HETATM 283 CD2 Y1P B 8 -4.597 5.391 -7.731 1.00 0.00 C -HETATM 284 HD2 Y1P B 8 -4.448 4.323 -7.525 1.00 0.00 H -HETATM 285 OG Y1P B 8 -7.022 8.076 -8.446 1.00 0.00 O -HETATM 286 P Y1P B 8 -8.030 7.641 -9.637 1.00 0.00 P -HETATM 287 O1P Y1P B 8 -9.137 8.810 -9.609 1.00 0.00 O -HETATM 288 O2P Y1P B 8 -8.745 6.395 -9.368 1.00 0.00 O -HETATM 289 O3P Y1P B 8 -7.434 7.761 -10.939 1.00 0.00 O -HETATM 290 H1P Y1P B 8 -9.588 8.843 -8.808 1.00 0.00 H -HETATM 291 C Y1P B 8 -1.019 5.850 -5.711 1.00 0.00 C -HETATM 292 O Y1P B 8 -2.114 5.975 -5.066 1.00 0.00 O -ATOM 293 N ALA B 9 0.051 5.484 -5.011 1.00 0.00 N -ATOM 294 H ALA B 9 0.917 5.317 -5.613 1.00 0.00 H -ATOM 295 CA ALA B 9 0.006 4.925 -3.640 1.00 0.00 C -ATOM 296 HA ALA B 9 -0.977 5.045 -3.139 1.00 0.00 H -ATOM 297 CB ALA B 9 0.031 3.440 -3.802 1.00 0.00 C -ATOM 298 HB1 ALA B 9 0.835 3.091 -4.429 1.00 0.00 H -ATOM 299 HB2 ALA B 9 0.093 2.933 -2.797 1.00 0.00 H -ATOM 300 HB3 ALA B 9 -0.961 3.007 -4.038 1.00 0.00 H -ATOM 301 C ALA B 9 1.028 5.541 -2.804 1.00 0.00 C -ATOM 302 O ALA B 9 1.929 4.862 -2.400 1.00 0.00 O -ATOM 303 N ALA B 10 0.910 6.869 -2.486 1.00 0.00 N -ATOM 304 H ALA B 10 0.147 7.339 -2.947 1.00 0.00 H -ATOM 305 CA ALA B 10 1.935 7.631 -1.716 1.00 0.00 C -ATOM 306 HA ALA B 10 2.074 6.903 -0.796 1.00 0.00 H -ATOM 307 CB ALA B 10 3.183 7.887 -2.706 1.00 0.00 C -ATOM 308 HB1 ALA B 10 2.785 8.441 -3.552 1.00 0.00 H -ATOM 309 HB2 ALA B 10 3.924 8.415 -2.158 1.00 0.00 H -ATOM 310 HB3 ALA B 10 3.895 7.134 -3.011 1.00 0.00 H -ATOM 311 C ALA B 10 1.400 8.959 -1.285 1.00 0.00 C -ATOM 312 O ALA B 10 0.403 9.518 -1.953 1.00 0.00 O -ATOM 313 OXT ALA B 10 1.860 9.616 -0.282 1.00 0.00 O +ATOM 158 N ALA B 1 0.084 -2.176 1.614 1.00 0.00 N +ATOM 159 H ALA B 1 0.756 -2.851 1.180 1.00 0.00 H +ATOM 160 H2 ALA B 1 0.642 -1.576 2.271 1.00 0.00 H +ATOM 161 H3 ALA B 1 -0.359 -1.569 0.927 1.00 0.00 H +ATOM 162 CA ALA B 1 -1.022 -2.896 2.276 1.00 0.00 C +ATOM 163 HA ALA B 1 -1.928 -2.294 2.079 1.00 0.00 H +ATOM 164 CB ALA B 1 -1.266 -4.279 1.695 1.00 0.00 C +ATOM 165 HB1 ALA B 1 -0.381 -4.897 1.721 1.00 0.00 H +ATOM 166 HB2 ALA B 1 -2.083 -4.790 2.180 1.00 0.00 H +ATOM 167 HB3 ALA B 1 -1.502 -4.181 0.663 1.00 0.00 H +ATOM 168 C ALA B 1 -0.844 -3.008 3.783 1.00 0.00 C +ATOM 169 O ALA B 1 -1.758 -2.608 4.503 1.00 0.00 O +ATOM 170 N ALA B 2 0.215 -3.607 4.333 1.00 0.00 N +ATOM 171 H ALA B 2 1.018 -3.816 3.712 1.00 0.00 H +ATOM 172 CA ALA B 2 0.424 -3.902 5.755 1.00 0.00 C +ATOM 173 HA ALA B 2 -0.303 -3.244 6.263 1.00 0.00 H +ATOM 174 CB ALA B 2 0.053 -5.417 6.040 1.00 0.00 C +ATOM 175 HB1 ALA B 2 0.716 -6.114 5.477 1.00 0.00 H +ATOM 176 HB2 ALA B 2 0.153 -5.630 7.092 1.00 0.00 H +ATOM 177 HB3 ALA B 2 -0.978 -5.616 5.844 1.00 0.00 H +ATOM 178 C ALA B 2 1.779 -3.513 6.316 1.00 0.00 C +ATOM 179 O ALA B 2 1.912 -2.417 6.877 1.00 0.00 O +HETATM 180 N PTR B 3 2.766 -4.412 6.277 1.00 0.00 N +HETATM 181 H PTR B 3 2.501 -5.255 5.783 1.00 0.00 H +HETATM 182 CA PTR B 3 4.055 -4.313 7.040 1.00 0.00 C +HETATM 183 HA PTR B 3 4.380 -3.302 6.792 1.00 0.00 H +HETATM 184 CB PTR B 3 3.806 -4.237 8.600 1.00 0.00 C +HETATM 185 HB2 PTR B 3 4.832 -4.097 9.050 1.00 0.00 H +HETATM 186 HB3 PTR B 3 3.256 -3.326 8.832 1.00 0.00 H +HETATM 187 CG PTR B 3 3.079 -5.281 9.328 1.00 0.00 C +HETATM 188 CD1 PTR B 3 1.858 -5.019 9.942 1.00 0.00 C +HETATM 189 HD1 PTR B 3 1.236 -4.307 9.479 1.00 0.00 H +HETATM 190 CE1 PTR B 3 1.452 -5.683 11.073 1.00 0.00 C +HETATM 191 HE1 PTR B 3 0.417 -5.622 11.460 1.00 0.00 H +HETATM 192 CZ PTR B 3 2.270 -6.653 11.747 1.00 0.00 C +HETATM 193 CE2 PTR B 3 3.355 -7.075 10.951 1.00 0.00 C +HETATM 194 HE2 PTR B 3 3.894 -7.942 11.325 1.00 0.00 H +HETATM 195 CD2 PTR B 3 3.780 -6.421 9.758 1.00 0.00 C +HETATM 196 HD2 PTR B 3 4.561 -6.834 9.130 1.00 0.00 H +HETATM 197 OH PTR B 3 1.715 -7.534 12.556 1.00 0.00 O +HETATM 198 P PTR B 3 1.878 -7.466 14.150 1.00 0.00 P +HETATM 199 O1P PTR B 3 0.478 -7.300 14.714 1.00 0.00 O +HETATM 200 O2P PTR B 3 2.560 -8.769 14.443 1.00 0.00 O +HETATM 201 O3P PTR B 3 2.716 -6.247 14.337 1.00 0.00 O +HETATM 202 C PTR B 3 5.196 -5.242 6.520 1.00 0.00 C +HETATM 203 O PTR B 3 6.031 -5.731 7.295 1.00 0.00 O +HETATM 204 N S1P B 4 5.150 -5.563 5.237 1.00 0.00 N +HETATM 205 H S1P B 4 4.416 -5.153 4.649 1.00 0.00 H +HETATM 206 CA S1P B 4 6.107 -6.524 4.654 1.00 0.00 C +HETATM 207 HA S1P B 4 6.877 -6.730 5.360 1.00 0.00 H +HETATM 208 CB S1P B 4 5.517 -7.937 4.369 1.00 0.00 C +HETATM 209 HB2 S1P B 4 4.401 -7.799 4.222 1.00 0.00 H +HETATM 210 HB3 S1P B 4 5.934 -8.414 3.454 1.00 0.00 H +HETATM 211 OG S1P B 4 5.766 -8.946 5.412 1.00 0.00 O +HETATM 212 P S1P B 4 6.138 -10.549 5.169 1.00 0.00 P +HETATM 213 O1P S1P B 4 4.760 -11.369 4.816 1.00 0.00 O +HETATM 214 O2P S1P B 4 6.901 -10.748 3.886 1.00 0.00 O +HETATM 215 O3P S1P B 4 6.762 -11.137 6.398 1.00 0.00 O +HETATM 216 H1P S1P B 4 4.357 -11.070 4.002 1.00 0.00 H +HETATM 217 C S1P B 4 6.841 -5.915 3.431 1.00 0.00 C +HETATM 218 O S1P B 4 7.260 -6.666 2.535 1.00 0.00 O +HETATM 219 N SEP B 5 6.831 -4.577 3.340 1.00 0.00 N +HETATM 220 H SEP B 5 6.467 -4.093 4.136 1.00 0.00 H +HETATM 221 CA SEP B 5 6.771 -3.813 2.025 1.00 0.00 C +HETATM 222 HA SEP B 5 6.780 -4.587 1.197 1.00 0.00 H +HETATM 223 CB SEP B 5 5.364 -3.212 1.796 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.390 -2.384 2.501 1.00 0.00 H +HETATM 225 HB3 SEP B 5 5.444 -2.798 0.804 1.00 0.00 H +HETATM 226 OG SEP B 5 4.380 -4.273 1.956 1.00 0.00 O +HETATM 227 P SEP B 5 2.823 -3.981 1.996 1.00 0.00 P +HETATM 228 O1P SEP B 5 2.235 -5.158 2.670 1.00 0.00 O +HETATM 229 O2P SEP B 5 2.696 -2.693 2.751 1.00 0.00 O +HETATM 230 O3P SEP B 5 2.326 -3.860 0.612 1.00 0.00 O +HETATM 231 C SEP B 5 7.952 -2.836 1.701 1.00 0.00 C +HETATM 232 O SEP B 5 8.287 -2.543 0.554 1.00 0.00 O +HETATM 233 N T1P B 6 8.732 -2.421 2.727 1.00 0.00 N +HETATM 234 H T1P B 6 8.432 -2.711 3.630 1.00 0.00 H +HETATM 235 CA T1P B 6 9.863 -1.436 2.671 1.00 0.00 C +HETATM 236 HA T1P B 6 9.780 -1.019 3.662 1.00 0.00 H +HETATM 237 CB T1P B 6 11.283 -2.078 2.639 1.00 0.00 C +HETATM 238 HB T1P B 6 11.217 -3.056 2.108 1.00 0.00 H +HETATM 239 CG2 T1P B 6 12.349 -1.327 1.809 1.00 0.00 C +HETATM 240 HG21 T1P B 6 13.313 -1.839 1.824 1.00 0.00 H +HETATM 241 HG22 T1P B 6 12.419 -0.330 2.272 1.00 0.00 H +HETATM 242 HG23 T1P B 6 12.103 -1.215 0.754 1.00 0.00 H +HETATM 243 OG1 T1P B 6 11.703 -2.197 3.998 1.00 0.00 O +HETATM 244 P T1P B 6 13.121 -2.921 4.307 1.00 0.00 P +HETATM 245 O1P T1P B 6 13.075 -3.348 5.878 1.00 0.00 O +HETATM 246 O2P T1P B 6 14.272 -1.965 4.306 1.00 0.00 O +HETATM 247 O3P T1P B 6 13.209 -4.133 3.484 1.00 0.00 O +HETATM 248 H1P T1P B 6 13.641 -2.823 6.410 1.00 0.00 H +HETATM 249 C T1P B 6 9.820 -0.118 1.738 1.00 0.00 C +HETATM 250 O T1P B 6 10.019 0.986 2.290 1.00 0.00 O +HETATM 251 N TPO B 7 9.679 -0.108 0.376 1.00 0.00 N +HETATM 252 H TPO B 7 9.344 -0.977 -0.032 1.00 0.00 H +HETATM 253 CA TPO B 7 10.172 0.957 -0.555 1.00 0.00 C +HETATM 254 HA TPO B 7 11.103 1.223 -0.129 1.00 0.00 H +HETATM 255 CB TPO B 7 10.630 0.437 -1.944 1.00 0.00 C +HETATM 256 HB TPO B 7 10.926 -0.590 -1.707 1.00 0.00 H +HETATM 257 CG2 TPO B 7 9.392 0.379 -2.881 1.00 0.00 C +HETATM 258 HG21 TPO B 7 9.658 -0.354 -3.604 1.00 0.00 H +HETATM 259 HG22 TPO B 7 9.173 1.360 -3.260 1.00 0.00 H +HETATM 260 HG23 TPO B 7 8.516 -0.076 -2.402 1.00 0.00 H +HETATM 261 OG1 TPO B 7 11.777 1.155 -2.405 1.00 0.00 O +HETATM 262 P TPO B 7 12.684 0.739 -3.672 1.00 0.00 P +HETATM 263 O1P TPO B 7 12.075 -0.514 -4.239 1.00 0.00 O +HETATM 264 O2P TPO B 7 12.675 1.882 -4.603 1.00 0.00 O +HETATM 265 O3P TPO B 7 13.999 0.517 -3.058 1.00 0.00 O +HETATM 266 C TPO B 7 9.407 2.282 -0.598 1.00 0.00 C +HETATM 267 O TPO B 7 9.603 3.149 -1.470 1.00 0.00 O +HETATM 268 N Y1P B 8 8.550 2.508 0.395 1.00 0.00 N +HETATM 269 H Y1P B 8 8.575 1.767 1.045 1.00 0.00 H +HETATM 270 CA Y1P B 8 7.765 3.697 0.773 1.00 0.00 C +HETATM 271 HA Y1P B 8 7.105 3.282 1.551 1.00 0.00 H +HETATM 272 CB Y1P B 8 8.621 4.761 1.513 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 9.456 4.258 1.984 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 9.003 5.316 0.691 1.00 0.00 H +HETATM 275 CG Y1P B 8 8.025 5.691 2.617 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 7.205 6.806 2.268 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 6.561 6.715 1.456 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 7.178 7.925 3.104 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 6.462 8.722 2.932 1.00 0.00 H +HETATM 280 CZ Y1P B 8 8.037 8.063 4.251 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 8.915 7.012 4.488 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 9.584 7.033 5.333 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 8.859 5.831 3.748 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 9.461 4.982 4.084 1.00 0.00 H +HETATM 285 OG Y1P B 8 8.176 9.250 4.822 1.00 0.00 O +HETATM 286 P Y1P B 8 9.564 9.921 5.359 1.00 0.00 P +HETATM 287 O1P Y1P B 8 9.329 11.528 5.607 1.00 0.00 O +HETATM 288 O2P Y1P B 8 10.546 9.908 4.213 1.00 0.00 O +HETATM 289 O3P Y1P B 8 9.860 9.422 6.731 1.00 0.00 O +HETATM 290 H1P Y1P B 8 9.555 12.076 4.843 1.00 0.00 H +HETATM 291 C Y1P B 8 6.809 4.219 -0.321 1.00 0.00 C +HETATM 292 O Y1P B 8 5.579 4.124 -0.197 1.00 0.00 O +ATOM 293 N ALA B 9 7.347 4.925 -1.336 1.00 0.00 N +ATOM 294 H ALA B 9 8.340 4.819 -1.471 1.00 0.00 H +ATOM 295 CA ALA B 9 6.597 5.793 -2.246 1.00 0.00 C +ATOM 296 HA ALA B 9 5.842 5.156 -2.699 1.00 0.00 H +ATOM 297 CB ALA B 9 5.937 6.999 -1.476 1.00 0.00 C +ATOM 298 HB1 ALA B 9 6.567 7.697 -1.058 1.00 0.00 H +ATOM 299 HB2 ALA B 9 5.271 7.467 -2.184 1.00 0.00 H +ATOM 300 HB3 ALA B 9 5.257 6.639 -0.748 1.00 0.00 H +ATOM 301 C ALA B 9 7.426 6.331 -3.447 1.00 0.00 C +ATOM 302 O ALA B 9 8.649 6.363 -3.409 1.00 0.00 O +ATOM 303 N ALA B 10 6.678 6.754 -4.485 1.00 0.00 N +ATOM 304 H ALA B 10 5.657 6.778 -4.440 1.00 0.00 H +ATOM 305 CA ALA B 10 7.290 7.095 -5.759 1.00 0.00 C +ATOM 306 HA ALA B 10 8.336 7.232 -5.595 1.00 0.00 H +ATOM 307 CB ALA B 10 7.115 5.888 -6.728 1.00 0.00 C +ATOM 308 HB1 ALA B 10 6.103 5.787 -7.146 1.00 0.00 H +ATOM 309 HB2 ALA B 10 7.734 6.169 -7.595 1.00 0.00 H +ATOM 310 HB3 ALA B 10 7.460 4.957 -6.260 1.00 0.00 H +ATOM 311 C ALA B 10 6.776 8.370 -6.393 1.00 0.00 C +ATOM 312 O ALA B 10 5.548 8.570 -6.582 1.00 0.00 O +ATOM 313 OXT ALA B 10 7.651 9.213 -6.741 1.00 0.00 O TER 314 ALA B 10 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -3.724 -7.721 4.664 1.00 0.00 N -ATOM 2 H ALA A 1 -3.701 -7.565 5.735 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.178 -8.641 4.459 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.324 -7.050 4.334 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.363 -7.712 4.109 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.953 -6.755 4.425 1.00 0.00 H -ATOM 7 CB ALA A 1 -1.373 -8.702 4.779 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -1.725 -9.684 4.687 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -0.367 -8.654 4.338 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -1.184 -8.405 5.762 1.00 0.00 H -ATOM 11 C ALA A 1 -2.356 -7.804 2.601 1.00 0.00 C -ATOM 12 O ALA A 1 -2.139 -8.928 2.132 1.00 0.00 O -ATOM 13 N ALA A 2 -2.620 -6.698 1.941 1.00 0.00 N -ATOM 14 H ALA A 2 -2.762 -5.903 2.564 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.526 -6.494 0.487 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.903 -5.523 0.411 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.052 -6.323 0.097 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.584 -7.276 0.224 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.913 -6.103 -0.926 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.522 -5.648 0.846 1.00 0.00 H -ATOM 21 C ALA A 2 -3.329 -7.302 -0.511 1.00 0.00 C -ATOM 22 O ALA A 2 -3.622 -6.865 -1.641 1.00 0.00 O -HETATM 23 N PTR A 3 -3.653 -8.561 -0.224 1.00 0.00 N -HETATM 24 H PTR A 3 -3.298 -9.027 0.569 1.00 0.00 H -HETATM 25 CA PTR A 3 -4.374 -9.341 -1.174 1.00 0.00 C -HETATM 26 HA PTR A 3 -3.881 -9.234 -2.167 1.00 0.00 H -HETATM 27 CB PTR A 3 -4.113 -10.794 -0.692 1.00 0.00 C -HETATM 28 HB2 PTR A 3 -4.096 -10.792 0.398 1.00 0.00 H -HETATM 29 HB3 PTR A 3 -4.963 -11.408 -0.928 1.00 0.00 H -HETATM 30 CG PTR A 3 -2.870 -11.415 -1.218 1.00 0.00 C -HETATM 31 CD1 PTR A 3 -2.634 -11.775 -2.573 1.00 0.00 C -HETATM 32 HD1 PTR A 3 -2.986 -11.055 -3.300 1.00 0.00 H -HETATM 33 CE1 PTR A 3 -2.098 -13.105 -2.895 1.00 0.00 C -HETATM 34 HE1 PTR A 3 -1.960 -13.461 -3.915 1.00 0.00 H -HETATM 35 CZ PTR A 3 -1.584 -13.959 -1.847 1.00 0.00 C -HETATM 36 CE2 PTR A 3 -1.426 -13.270 -0.640 1.00 0.00 C -HETATM 37 HE2 PTR A 3 -0.730 -13.596 0.102 1.00 0.00 H -HETATM 38 CD2 PTR A 3 -2.087 -12.039 -0.309 1.00 0.00 C -HETATM 39 HD2 PTR A 3 -1.649 -11.435 0.465 1.00 0.00 H -HETATM 40 OH PTR A 3 -0.707 -14.853 -2.109 1.00 0.00 O -HETATM 41 P PTR A 3 -0.840 -16.412 -2.079 1.00 0.00 P -HETATM 42 O1P PTR A 3 -2.296 -16.595 -1.722 1.00 0.00 O -HETATM 43 O2P PTR A 3 -0.529 -16.724 -3.544 1.00 0.00 O -HETATM 44 O3P PTR A 3 0.174 -16.815 -1.063 1.00 0.00 O -HETATM 45 C PTR A 3 -5.870 -8.961 -1.385 1.00 0.00 C -HETATM 46 O PTR A 3 -6.447 -9.084 -2.484 1.00 0.00 O -HETATM 47 N S1P A 4 -6.590 -8.539 -0.295 1.00 0.00 N -HETATM 48 H S1P A 4 -6.165 -8.694 0.568 1.00 0.00 H -HETATM 49 CA S1P A 4 -7.971 -8.072 -0.196 1.00 0.00 C -HETATM 50 HA S1P A 4 -8.179 -7.508 -1.031 1.00 0.00 H -HETATM 51 CB S1P A 4 -8.991 -9.243 -0.316 1.00 0.00 C -HETATM 52 HB2 S1P A 4 -8.603 -10.088 0.060 1.00 0.00 H -HETATM 53 HB3 S1P A 4 -9.873 -8.983 0.230 1.00 0.00 H -HETATM 54 OG S1P A 4 -9.374 -9.581 -1.606 1.00 0.00 O -HETATM 55 P S1P A 4 -10.923 -9.943 -2.009 1.00 0.00 P -HETATM 56 O1P S1P A 4 -11.330 -11.116 -1.041 1.00 0.00 O -HETATM 57 O2P S1P A 4 -11.742 -8.820 -1.517 1.00 0.00 O -HETATM 58 O3P S1P A 4 -11.121 -10.504 -3.344 1.00 0.00 O -HETATM 59 H1P S1P A 4 -11.210 -10.990 -0.126 1.00 0.00 H -HETATM 60 C S1P A 4 -8.248 -7.289 1.070 1.00 0.00 C -HETATM 61 O S1P A 4 -9.458 -7.004 1.346 1.00 0.00 O -HETATM 62 N SEP A 5 -7.205 -6.947 1.842 1.00 0.00 N -HETATM 63 H SEP A 5 -6.214 -7.147 1.662 1.00 0.00 H -HETATM 64 CA SEP A 5 -7.370 -6.245 3.162 1.00 0.00 C -HETATM 65 HA SEP A 5 -8.318 -5.652 3.205 1.00 0.00 H -HETATM 66 CB SEP A 5 -7.429 -7.337 4.213 1.00 0.00 C -HETATM 67 HB2 SEP A 5 -7.386 -6.979 5.244 1.00 0.00 H -HETATM 68 HB3 SEP A 5 -8.414 -7.720 4.050 1.00 0.00 H -HETATM 69 OG SEP A 5 -6.434 -8.315 4.110 1.00 0.00 O -HETATM 70 P SEP A 5 -6.242 -9.453 5.227 1.00 0.00 P -HETATM 71 O1P SEP A 5 -5.144 -10.268 4.721 1.00 0.00 O -HETATM 72 O2P SEP A 5 -5.812 -8.688 6.434 1.00 0.00 O -HETATM 73 O3P SEP A 5 -7.593 -10.113 5.320 1.00 0.00 O -HETATM 74 C SEP A 5 -6.228 -5.272 3.577 1.00 0.00 C -HETATM 75 O SEP A 5 -5.086 -5.569 3.231 1.00 0.00 O -HETATM 76 N T1P A 6 -6.472 -4.199 4.326 1.00 0.00 N -HETATM 77 H T1P A 6 -7.428 -3.903 4.424 1.00 0.00 H -HETATM 78 CA T1P A 6 -5.559 -3.416 5.094 1.00 0.00 C -HETATM 79 HA T1P A 6 -5.168 -4.003 5.884 1.00 0.00 H -HETATM 80 CB T1P A 6 -4.344 -2.753 4.284 1.00 0.00 C -HETATM 81 HB T1P A 6 -4.284 -3.269 3.343 1.00 0.00 H -HETATM 82 CG2 T1P A 6 -4.424 -1.306 4.035 1.00 0.00 C -HETATM 83 HG21 T1P A 6 -3.515 -0.964 3.542 1.00 0.00 H -HETATM 84 HG22 T1P A 6 -4.473 -0.793 4.990 1.00 0.00 H -HETATM 85 HG23 T1P A 6 -5.234 -1.118 3.309 1.00 0.00 H -HETATM 86 OG1 T1P A 6 -3.143 -2.918 5.047 1.00 0.00 O -HETATM 87 P T1P A 6 -2.247 -4.224 5.097 1.00 0.00 P -HETATM 88 O1P T1P A 6 -0.879 -3.951 5.821 1.00 0.00 O -HETATM 89 O2P T1P A 6 -1.810 -4.556 3.728 1.00 0.00 O -HETATM 90 O3P T1P A 6 -2.842 -5.317 5.843 1.00 0.00 O -HETATM 91 H1P T1P A 6 -0.511 -3.111 5.544 1.00 0.00 H -HETATM 92 C T1P A 6 -6.344 -2.462 6.065 1.00 0.00 C -HETATM 93 O T1P A 6 -6.531 -2.775 7.228 1.00 0.00 O -HETATM 94 N TPO A 7 -6.973 -1.381 5.562 1.00 0.00 N -HETATM 95 H TPO A 7 -6.959 -1.301 4.555 1.00 0.00 H -HETATM 96 CA TPO A 7 -7.540 -0.179 6.257 1.00 0.00 C -HETATM 97 HA TPO A 7 -7.877 0.471 5.416 1.00 0.00 H -HETATM 98 CB TPO A 7 -8.918 -0.403 6.958 1.00 0.00 C -HETATM 99 HB TPO A 7 -9.268 -1.359 6.601 1.00 0.00 H -HETATM 100 CG2 TPO A 7 -8.759 -0.528 8.446 1.00 0.00 C -HETATM 101 HG21 TPO A 7 -9.637 -0.988 8.907 1.00 0.00 H -HETATM 102 HG22 TPO A 7 -8.585 0.487 8.798 1.00 0.00 H -HETATM 103 HG23 TPO A 7 -7.848 -1.096 8.650 1.00 0.00 H -HETATM 104 OG1 TPO A 7 -9.851 0.631 6.655 1.00 0.00 O -HETATM 105 P TPO A 7 -11.484 0.631 6.839 1.00 0.00 P -HETATM 106 O1P TPO A 7 -11.878 -0.748 7.188 1.00 0.00 O -HETATM 107 O2P TPO A 7 -11.642 1.493 8.010 1.00 0.00 O -HETATM 108 O3P TPO A 7 -11.951 1.200 5.554 1.00 0.00 O -HETATM 109 C TPO A 7 -6.574 0.814 6.936 1.00 0.00 C -HETATM 110 O TPO A 7 -5.747 0.485 7.795 1.00 0.00 O -HETATM 111 N Y1P A 8 -6.542 2.038 6.487 1.00 0.00 N -HETATM 112 H Y1P A 8 -7.154 2.152 5.701 1.00 0.00 H -HETATM 113 CA Y1P A 8 -5.741 3.203 6.974 1.00 0.00 C -HETATM 114 HA Y1P A 8 -5.714 3.932 6.135 1.00 0.00 H -HETATM 115 CB Y1P A 8 -6.432 3.993 8.083 1.00 0.00 C -HETATM 116 HB2 Y1P A 8 -7.472 4.168 7.731 1.00 0.00 H -HETATM 117 HB3 Y1P A 8 -6.544 3.479 9.028 1.00 0.00 H -HETATM 118 CG Y1P A 8 -5.880 5.410 8.320 1.00 0.00 C -HETATM 119 CD1 Y1P A 8 -5.588 5.836 9.639 1.00 0.00 C -HETATM 120 HD1 Y1P A 8 -5.125 5.042 10.210 1.00 0.00 H -HETATM 121 CE1 Y1P A 8 -6.059 7.106 10.110 1.00 0.00 C -HETATM 122 HE1 Y1P A 8 -5.860 7.451 11.061 1.00 0.00 H -HETATM 123 CZ Y1P A 8 -6.673 7.996 9.247 1.00 0.00 C -HETATM 124 CE2 Y1P A 8 -6.655 7.725 7.822 1.00 0.00 C -HETATM 125 HE2 Y1P A 8 -7.044 8.422 7.111 1.00 0.00 H -HETATM 126 CD2 Y1P A 8 -6.134 6.468 7.374 1.00 0.00 C -HETATM 127 HD2 Y1P A 8 -6.001 6.262 6.354 1.00 0.00 H -HETATM 128 OG Y1P A 8 -7.195 9.154 9.546 1.00 0.00 O -HETATM 129 P Y1P A 8 -6.712 10.156 10.695 1.00 0.00 P -HETATM 130 O1P Y1P A 8 -7.467 11.591 10.420 1.00 0.00 O -HETATM 131 O2P Y1P A 8 -5.260 10.520 10.547 1.00 0.00 O -HETATM 132 O3P Y1P A 8 -7.247 9.589 11.995 1.00 0.00 O -HETATM 133 H1P Y1P A 8 -7.139 11.886 9.536 1.00 0.00 H -HETATM 134 C Y1P A 8 -4.163 3.023 7.147 1.00 0.00 C -HETATM 135 O Y1P A 8 -3.429 3.075 6.166 1.00 0.00 O -ATOM 136 N ALA A 9 -3.730 3.049 8.410 1.00 0.00 N -ATOM 137 H ALA A 9 -4.258 2.924 9.278 1.00 0.00 H -ATOM 138 CA ALA A 9 -2.254 3.243 8.581 1.00 0.00 C -ATOM 139 HA ALA A 9 -1.577 2.722 7.845 1.00 0.00 H -ATOM 140 CB ALA A 9 -1.919 4.690 8.342 1.00 0.00 C -ATOM 141 HB1 ALA A 9 -2.436 5.358 9.005 1.00 0.00 H -ATOM 142 HB2 ALA A 9 -0.922 4.853 8.651 1.00 0.00 H -ATOM 143 HB3 ALA A 9 -2.139 5.086 7.341 1.00 0.00 H -ATOM 144 C ALA A 9 -1.790 2.749 9.992 1.00 0.00 C -ATOM 145 O ALA A 9 -2.451 2.853 11.017 1.00 0.00 O -ATOM 146 N ALA A 10 -0.509 2.393 10.060 1.00 0.00 N -ATOM 147 H ALA A 10 0.073 2.514 9.222 1.00 0.00 H -ATOM 148 CA ALA A 10 0.160 1.950 11.335 1.00 0.00 C -ATOM 149 HA ALA A 10 -0.479 1.222 11.860 1.00 0.00 H -ATOM 150 CB ALA A 10 1.365 1.141 10.893 1.00 0.00 C -ATOM 151 HB1 ALA A 10 2.079 1.763 10.342 1.00 0.00 H -ATOM 152 HB2 ALA A 10 1.950 0.865 11.797 1.00 0.00 H -ATOM 153 HB3 ALA A 10 1.096 0.264 10.264 1.00 0.00 H -ATOM 154 C ALA A 10 0.511 3.118 12.353 1.00 0.00 C -ATOM 155 O ALA A 10 1.329 3.970 11.919 1.00 0.00 O -ATOM 156 OXT ALA A 10 0.290 2.898 13.549 1.00 0.00 O +ATOM 1 N ALA A 1 -4.209 -4.552 -0.931 1.00 0.00 N +ATOM 2 H ALA A 1 -4.014 -4.668 0.088 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.800 -5.379 -1.183 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.720 -3.696 -1.132 1.00 0.00 H +ATOM 5 CA ALA A 1 -2.969 -4.536 -1.817 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.187 -3.969 -1.309 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.399 -5.983 -1.920 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.195 -6.582 -2.405 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.491 -5.971 -2.546 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.143 -6.418 -0.947 1.00 0.00 H +ATOM 11 C ALA A 1 -3.212 -3.872 -3.176 1.00 0.00 C +ATOM 12 O ALA A 1 -4.131 -4.208 -3.856 1.00 0.00 O +ATOM 13 N ALA A 2 -2.375 -2.855 -3.520 1.00 0.00 N +ATOM 14 H ALA A 2 -1.775 -2.602 -2.743 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.683 -1.819 -4.433 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.711 -1.465 -4.166 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.766 -0.589 -4.153 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.776 -0.857 -4.416 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.052 0.239 -4.838 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.829 -0.288 -3.146 1.00 0.00 H +ATOM 21 C ALA A 2 -2.652 -2.244 -5.962 1.00 0.00 C +ATOM 22 O ALA A 2 -1.684 -1.878 -6.640 1.00 0.00 O +HETATM 23 N PTR A 3 -3.738 -2.925 -6.375 1.00 0.00 N +HETATM 24 H PTR A 3 -4.422 -3.094 -5.702 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.169 -3.121 -7.767 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.529 -2.515 -8.334 1.00 0.00 H +HETATM 27 CB PTR A 3 -3.901 -4.545 -8.300 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -3.042 -4.883 -7.715 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.728 -5.210 -8.100 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.495 -4.772 -9.764 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -4.324 -4.583 -10.877 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -5.213 -3.961 -10.771 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -3.935 -5.009 -12.194 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -4.606 -4.845 -13.028 1.00 0.00 H +HETATM 35 CZ PTR A 3 -2.728 -5.713 -12.488 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.774 -5.715 -11.388 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.763 -5.996 -11.563 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.188 -5.226 -10.115 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.443 -5.176 -9.394 1.00 0.00 H +HETATM 40 OH PTR A 3 -2.378 -5.672 -13.786 1.00 0.00 O +HETATM 41 P PTR A 3 -2.377 -7.088 -14.671 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.090 -6.930 -15.364 1.00 0.00 O +HETATM 43 O2P PTR A 3 -2.363 -8.262 -13.728 1.00 0.00 O +HETATM 44 O3P PTR A 3 -3.570 -7.000 -15.560 1.00 0.00 O +HETATM 45 C PTR A 3 -5.659 -2.636 -7.996 1.00 0.00 C +HETATM 46 O PTR A 3 -5.858 -1.799 -8.881 1.00 0.00 O +HETATM 47 N S1P A 4 -6.579 -3.065 -7.024 1.00 0.00 N +HETATM 48 H S1P A 4 -6.408 -3.852 -6.465 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.951 -2.443 -6.874 1.00 0.00 C +HETATM 50 HA S1P A 4 -8.040 -1.516 -7.507 1.00 0.00 H +HETATM 51 CB S1P A 4 -9.025 -3.432 -7.507 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.609 -4.387 -7.581 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.950 -3.403 -6.949 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.410 -2.970 -8.804 1.00 0.00 O +HETATM 55 P S1P A 4 -10.759 -3.422 -9.628 1.00 0.00 P +HETATM 56 O1P S1P A 4 -12.000 -2.554 -9.026 1.00 0.00 O +HETATM 57 O2P S1P A 4 -10.552 -3.010 -11.054 1.00 0.00 O +HETATM 58 O3P S1P A 4 -11.042 -4.832 -9.405 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.854 -1.571 -9.115 1.00 0.00 H +HETATM 60 C S1P A 4 -8.390 -2.177 -5.388 1.00 0.00 C +HETATM 61 O S1P A 4 -9.469 -1.663 -5.138 1.00 0.00 O +HETATM 62 N SEP A 5 -7.605 -2.583 -4.340 1.00 0.00 N +HETATM 63 H SEP A 5 -6.746 -3.137 -4.526 1.00 0.00 H +HETATM 64 CA SEP A 5 -8.164 -2.664 -2.959 1.00 0.00 C +HETATM 65 HA SEP A 5 -9.266 -2.853 -3.112 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.686 -3.817 -2.021 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -6.561 -3.781 -1.957 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.202 -3.800 -1.087 1.00 0.00 H +HETATM 69 OG SEP A 5 -7.970 -5.024 -2.651 1.00 0.00 O +HETATM 70 P SEP A 5 -7.618 -6.492 -2.027 1.00 0.00 P +HETATM 71 O1P SEP A 5 -6.151 -6.413 -1.968 1.00 0.00 O +HETATM 72 O2P SEP A 5 -8.247 -6.635 -0.704 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.176 -7.458 -2.948 1.00 0.00 O +HETATM 74 C SEP A 5 -8.176 -1.414 -2.052 1.00 0.00 C +HETATM 75 O SEP A 5 -9.268 -1.100 -1.536 1.00 0.00 O +HETATM 76 N T1P A 6 -7.029 -0.676 -1.906 1.00 0.00 N +HETATM 77 H T1P A 6 -6.171 -1.077 -2.237 1.00 0.00 H +HETATM 78 CA T1P A 6 -7.003 0.368 -0.871 1.00 0.00 C +HETATM 79 HA T1P A 6 -7.488 -0.099 0.012 1.00 0.00 H +HETATM 80 CB T1P A 6 -5.522 0.585 -0.419 1.00 0.00 C +HETATM 81 HB T1P A 6 -4.863 0.664 -1.308 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -5.317 1.865 0.408 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -5.585 2.806 -0.159 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.260 1.983 0.613 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -5.911 1.885 1.350 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -5.156 -0.469 0.529 1.00 0.00 O +HETATM 87 P T1P A 6 -4.111 -1.472 0.059 1.00 0.00 P +HETATM 88 O1P T1P A 6 -2.631 -0.911 0.047 1.00 0.00 O +HETATM 89 O2P T1P A 6 -4.280 -1.798 -1.361 1.00 0.00 O +HETATM 90 O3P T1P A 6 -4.089 -2.623 0.978 1.00 0.00 O +HETATM 91 H1P T1P A 6 -2.260 -0.862 -0.812 1.00 0.00 H +HETATM 92 C T1P A 6 -7.784 1.686 -1.165 1.00 0.00 C +HETATM 93 O T1P A 6 -7.529 2.409 -2.111 1.00 0.00 O +HETATM 94 N TPO A 7 -8.641 2.125 -0.193 1.00 0.00 N +HETATM 95 H TPO A 7 -8.812 1.425 0.458 1.00 0.00 H +HETATM 96 CA TPO A 7 -9.363 3.404 -0.330 1.00 0.00 C +HETATM 97 HA TPO A 7 -9.387 3.720 -1.452 1.00 0.00 H +HETATM 98 CB TPO A 7 -10.884 3.426 0.115 1.00 0.00 C +HETATM 99 HB TPO A 7 -11.156 4.506 0.012 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -11.572 2.502 -0.982 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -12.666 2.486 -0.910 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -11.233 1.488 -0.847 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -11.359 2.935 -1.966 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -11.163 2.991 1.462 1.00 0.00 O +HETATM 105 P TPO A 7 -12.579 3.238 2.098 1.00 0.00 P +HETATM 106 O1P TPO A 7 -12.341 3.970 3.341 1.00 0.00 O +HETATM 107 O2P TPO A 7 -13.416 4.104 1.177 1.00 0.00 O +HETATM 108 O3P TPO A 7 -13.182 1.915 2.290 1.00 0.00 O +HETATM 109 C TPO A 7 -8.659 4.629 0.215 1.00 0.00 C +HETATM 110 O TPO A 7 -8.918 5.721 -0.272 1.00 0.00 O +HETATM 111 N Y1P A 8 -7.737 4.526 1.205 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.561 3.634 1.586 1.00 0.00 H +HETATM 113 CA Y1P A 8 -7.196 5.682 1.933 1.00 0.00 C +HETATM 114 HA Y1P A 8 -7.946 6.407 1.909 1.00 0.00 H +HETATM 115 CB Y1P A 8 -7.023 5.355 3.440 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.649 4.527 3.719 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -5.961 5.028 3.465 1.00 0.00 H +HETATM 118 CG Y1P A 8 -7.270 6.595 4.358 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -8.611 7.029 4.401 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -9.427 6.377 4.060 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -8.871 8.238 5.037 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -9.868 8.649 5.059 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.847 9.027 5.662 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.551 8.526 5.663 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -5.722 9.017 6.196 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.280 7.384 4.894 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.249 7.061 4.783 1.00 0.00 H +HETATM 128 OG Y1P A 8 -8.280 10.131 6.303 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.562 10.726 7.650 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.406 12.025 8.130 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -6.243 11.267 7.271 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.723 9.712 8.692 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.862 12.747 8.201 1.00 0.00 H +HETATM 134 C Y1P A 8 -5.946 6.398 1.250 1.00 0.00 C +HETATM 135 O Y1P A 8 -5.154 7.052 1.896 1.00 0.00 O +ATOM 136 N ALA A 9 -5.889 6.321 -0.072 1.00 0.00 N +ATOM 137 H ALA A 9 -6.593 5.813 -0.577 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.709 6.814 -0.907 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.036 7.411 -0.299 1.00 0.00 H +ATOM 140 CB ALA A 9 -3.861 5.510 -1.150 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -4.465 4.855 -1.788 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -2.888 5.636 -1.618 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.855 5.009 -0.149 1.00 0.00 H +ATOM 144 C ALA A 9 -5.058 7.652 -2.170 1.00 0.00 C +ATOM 145 O ALA A 9 -4.304 7.639 -3.125 1.00 0.00 O +ATOM 146 N ALA A 10 -6.253 8.251 -2.255 1.00 0.00 N +ATOM 147 H ALA A 10 -6.834 8.406 -1.473 1.00 0.00 H +ATOM 148 CA ALA A 10 -6.859 8.785 -3.467 1.00 0.00 C +ATOM 149 HA ALA A 10 -6.050 9.159 -4.123 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.504 7.670 -4.287 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.176 7.105 -3.651 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -7.990 8.022 -5.153 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -6.758 6.966 -4.661 1.00 0.00 H +ATOM 154 C ALA A 10 -7.763 10.067 -3.312 1.00 0.00 C +ATOM 155 O ALA A 10 -7.722 10.743 -2.258 1.00 0.00 O +ATOM 156 OXT ALA A 10 -8.404 10.464 -4.363 1.00 0.00 O TER 157 ALA A 10 -ATOM 158 N ALA B 1 4.197 3.245 -2.058 1.00 0.00 N -ATOM 159 H ALA B 1 4.985 3.836 -2.264 1.00 0.00 H -ATOM 160 H2 ALA B 1 3.387 3.752 -2.453 1.00 0.00 H -ATOM 161 H3 ALA B 1 4.320 2.330 -2.547 1.00 0.00 H -ATOM 162 CA ALA B 1 3.985 2.818 -0.663 1.00 0.00 C -ATOM 163 HA ALA B 1 3.730 3.715 -0.081 1.00 0.00 H -ATOM 164 CB ALA B 1 2.945 1.710 -0.478 1.00 0.00 C -ATOM 165 HB1 ALA B 1 2.041 1.904 -0.928 1.00 0.00 H -ATOM 166 HB2 ALA B 1 3.333 0.813 -0.908 1.00 0.00 H -ATOM 167 HB3 ALA B 1 2.822 1.545 0.573 1.00 0.00 H -ATOM 168 C ALA B 1 5.304 2.543 0.139 1.00 0.00 C -ATOM 169 O ALA B 1 5.610 3.266 1.040 1.00 0.00 O -ATOM 170 N ALA B 2 5.987 1.397 -0.056 1.00 0.00 N -ATOM 171 H ALA B 2 5.809 0.870 -0.890 1.00 0.00 H -ATOM 172 CA ALA B 2 6.706 0.673 0.989 1.00 0.00 C -ATOM 173 HA ALA B 2 6.301 0.973 1.953 1.00 0.00 H -ATOM 174 CB ALA B 2 6.464 -0.841 0.838 1.00 0.00 C -ATOM 175 HB1 ALA B 2 6.937 -1.170 -0.136 1.00 0.00 H -ATOM 176 HB2 ALA B 2 6.913 -1.358 1.740 1.00 0.00 H -ATOM 177 HB3 ALA B 2 5.354 -1.037 0.825 1.00 0.00 H -ATOM 178 C ALA B 2 8.187 1.052 1.057 1.00 0.00 C -ATOM 179 O ALA B 2 8.693 1.377 2.088 1.00 0.00 O -HETATM 180 N PTR B 3 8.876 1.059 -0.108 1.00 0.00 N -HETATM 181 H PTR B 3 8.394 0.876 -0.945 1.00 0.00 H -HETATM 182 CA PTR B 3 10.303 1.374 -0.108 1.00 0.00 C -HETATM 183 HA PTR B 3 10.416 2.308 0.524 1.00 0.00 H -HETATM 184 CB PTR B 3 11.158 0.175 0.342 1.00 0.00 C -HETATM 185 HB2 PTR B 3 10.388 -0.450 0.931 1.00 0.00 H -HETATM 186 HB3 PTR B 3 11.462 -0.378 -0.539 1.00 0.00 H -HETATM 187 CG PTR B 3 12.365 0.496 1.215 1.00 0.00 C -HETATM 188 CD1 PTR B 3 13.636 1.027 0.803 1.00 0.00 C -HETATM 189 HD1 PTR B 3 13.713 1.518 -0.135 1.00 0.00 H -HETATM 190 CE1 PTR B 3 14.732 1.201 1.734 1.00 0.00 C -HETATM 191 HE1 PTR B 3 15.626 1.744 1.453 1.00 0.00 H -HETATM 192 CZ PTR B 3 14.670 0.577 2.999 1.00 0.00 C -HETATM 193 CE2 PTR B 3 13.380 0.331 3.466 1.00 0.00 C -HETATM 194 HE2 PTR B 3 13.230 0.160 4.514 1.00 0.00 H -HETATM 195 CD2 PTR B 3 12.265 0.314 2.593 1.00 0.00 C -HETATM 196 HD2 PTR B 3 11.274 0.472 3.025 1.00 0.00 H -HETATM 197 OH PTR B 3 15.544 1.039 3.926 1.00 0.00 O -HETATM 198 P PTR B 3 16.790 0.203 4.412 1.00 0.00 P -HETATM 199 O1P PTR B 3 16.366 -1.147 4.199 1.00 0.00 O -HETATM 200 O2P PTR B 3 17.993 0.678 3.726 1.00 0.00 O -HETATM 201 O3P PTR B 3 16.861 0.717 5.814 1.00 0.00 O -HETATM 202 C PTR B 3 10.871 1.896 -1.568 1.00 0.00 C -HETATM 203 O PTR B 3 11.790 2.711 -1.569 1.00 0.00 O -HETATM 204 N S1P B 4 10.239 1.463 -2.671 1.00 0.00 N -HETATM 205 H S1P B 4 9.454 0.913 -2.577 1.00 0.00 H -HETATM 206 CA S1P B 4 10.649 1.919 -3.987 1.00 0.00 C -HETATM 207 HA S1P B 4 11.384 2.780 -3.929 1.00 0.00 H -HETATM 208 CB S1P B 4 11.391 0.824 -4.786 1.00 0.00 C -HETATM 209 HB2 S1P B 4 11.023 -0.153 -4.536 1.00 0.00 H -HETATM 210 HB3 S1P B 4 11.135 0.934 -5.855 1.00 0.00 H -HETATM 211 OG S1P B 4 12.838 0.860 -4.710 1.00 0.00 O -HETATM 212 P S1P B 4 13.753 -0.217 -5.509 1.00 0.00 P -HETATM 213 O1P S1P B 4 13.513 -0.229 -7.140 1.00 0.00 O -HETATM 214 O2P S1P B 4 15.190 0.203 -5.526 1.00 0.00 O -HETATM 215 O3P S1P B 4 13.325 -1.590 -5.081 1.00 0.00 O -HETATM 216 H1P S1P B 4 14.192 0.088 -7.705 1.00 0.00 H -HETATM 217 C S1P B 4 9.417 2.535 -4.816 1.00 0.00 C -HETATM 218 O S1P B 4 9.700 3.002 -5.942 1.00 0.00 O -HETATM 219 N SEP B 5 8.186 2.488 -4.310 1.00 0.00 N -HETATM 220 H SEP B 5 8.137 2.129 -3.410 1.00 0.00 H -HETATM 221 CA SEP B 5 6.957 2.440 -5.193 1.00 0.00 C -HETATM 222 HA SEP B 5 7.329 2.792 -6.205 1.00 0.00 H -HETATM 223 CB SEP B 5 6.566 1.004 -5.599 1.00 0.00 C -HETATM 224 HB2 SEP B 5 5.628 1.007 -6.160 1.00 0.00 H -HETATM 225 HB3 SEP B 5 7.342 0.707 -6.248 1.00 0.00 H -HETATM 226 OG SEP B 5 6.368 -0.107 -4.683 1.00 0.00 O -HETATM 227 P SEP B 5 6.297 -0.126 -3.106 1.00 0.00 P -HETATM 228 O1P SEP B 5 7.530 0.464 -2.578 1.00 0.00 O -HETATM 229 O2P SEP B 5 5.096 0.671 -2.830 1.00 0.00 O -HETATM 230 O3P SEP B 5 6.112 -1.557 -2.819 1.00 0.00 O -HETATM 231 C SEP B 5 5.809 3.452 -5.024 1.00 0.00 C -HETATM 232 O SEP B 5 5.740 4.126 -3.999 1.00 0.00 O -HETATM 233 N T1P B 6 5.022 3.743 -6.094 1.00 0.00 N -HETATM 234 H T1P B 6 5.224 3.257 -6.932 1.00 0.00 H -HETATM 235 CA T1P B 6 4.425 5.103 -6.198 1.00 0.00 C -HETATM 236 HA T1P B 6 4.205 5.530 -5.278 1.00 0.00 H -HETATM 237 CB T1P B 6 5.398 6.135 -6.718 1.00 0.00 C -HETATM 238 HB T1P B 6 6.225 6.192 -5.970 1.00 0.00 H -HETATM 239 CG2 T1P B 6 6.133 5.817 -8.085 1.00 0.00 C -HETATM 240 HG21 T1P B 6 5.454 6.143 -8.931 1.00 0.00 H -HETATM 241 HG22 T1P B 6 6.275 4.723 -8.132 1.00 0.00 H -HETATM 242 HG23 T1P B 6 7.080 6.364 -8.163 1.00 0.00 H -HETATM 243 OG1 T1P B 6 4.762 7.407 -6.762 1.00 0.00 O -HETATM 244 P T1P B 6 5.608 8.774 -6.821 1.00 0.00 P -HETATM 245 O1P T1P B 6 4.665 9.952 -6.172 1.00 0.00 O -HETATM 246 O2P T1P B 6 5.890 9.121 -8.247 1.00 0.00 O -HETATM 247 O3P T1P B 6 6.729 8.680 -5.868 1.00 0.00 O -HETATM 248 H1P T1P B 6 3.837 10.022 -6.611 1.00 0.00 H -HETATM 249 C T1P B 6 3.015 4.957 -6.897 1.00 0.00 C -HETATM 250 O T1P B 6 1.993 4.721 -6.193 1.00 0.00 O -HETATM 251 N TPO B 7 2.854 5.123 -8.223 1.00 0.00 N -HETATM 252 H TPO B 7 3.726 5.447 -8.559 1.00 0.00 H -HETATM 253 CA TPO B 7 1.686 4.960 -9.157 1.00 0.00 C -HETATM 254 HA TPO B 7 1.983 5.628 -9.957 1.00 0.00 H -HETATM 255 CB TPO B 7 1.569 3.484 -9.678 1.00 0.00 C -HETATM 256 HB TPO B 7 2.521 2.985 -9.547 1.00 0.00 H -HETATM 257 CG2 TPO B 7 0.634 2.627 -8.832 1.00 0.00 C -HETATM 258 HG21 TPO B 7 1.080 2.733 -7.807 1.00 0.00 H -HETATM 259 HG22 TPO B 7 0.678 1.639 -9.249 1.00 0.00 H -HETATM 260 HG23 TPO B 7 -0.370 2.918 -8.838 1.00 0.00 H -HETATM 261 OG1 TPO B 7 1.190 3.247 -10.999 1.00 0.00 O -HETATM 262 P TPO B 7 2.144 3.613 -12.316 1.00 0.00 P -HETATM 263 O1P TPO B 7 2.505 2.257 -12.810 1.00 0.00 O -HETATM 264 O2P TPO B 7 1.301 4.370 -13.270 1.00 0.00 O -HETATM 265 O3P TPO B 7 3.294 4.291 -11.808 1.00 0.00 O -HETATM 266 C TPO B 7 0.297 5.554 -8.747 1.00 0.00 C -HETATM 267 O TPO B 7 -0.289 6.332 -9.485 1.00 0.00 O -HETATM 268 N Y1P B 8 -0.201 5.291 -7.541 1.00 0.00 N -HETATM 269 H Y1P B 8 0.399 4.807 -6.898 1.00 0.00 H -HETATM 270 CA Y1P B 8 -1.316 6.071 -7.010 1.00 0.00 C -HETATM 271 HA Y1P B 8 -1.036 7.028 -7.178 1.00 0.00 H -HETATM 272 CB Y1P B 8 -2.625 5.654 -7.751 1.00 0.00 C -HETATM 273 HB2 Y1P B 8 -2.328 5.812 -8.774 1.00 0.00 H -HETATM 274 HB3 Y1P B 8 -2.829 4.623 -7.489 1.00 0.00 H -HETATM 275 CG Y1P B 8 -3.899 6.439 -7.696 1.00 0.00 C -HETATM 276 CD1 Y1P B 8 -3.925 7.859 -7.565 1.00 0.00 C -HETATM 277 HD1 Y1P B 8 -3.130 8.342 -7.133 1.00 0.00 H -HETATM 278 CE1 Y1P B 8 -5.085 8.530 -7.871 1.00 0.00 C -HETATM 279 HE1 Y1P B 8 -5.178 9.550 -7.697 1.00 0.00 H -HETATM 280 CZ Y1P B 8 -6.239 7.912 -8.310 1.00 0.00 C -HETATM 281 CE2 Y1P B 8 -6.145 6.553 -8.679 1.00 0.00 C -HETATM 282 HE2 Y1P B 8 -7.036 6.047 -9.146 1.00 0.00 H -HETATM 283 CD2 Y1P B 8 -4.949 5.827 -8.448 1.00 0.00 C -HETATM 284 HD2 Y1P B 8 -4.891 4.824 -8.900 1.00 0.00 H -HETATM 285 OG Y1P B 8 -7.308 8.662 -8.429 1.00 0.00 O -HETATM 286 P Y1P B 8 -8.528 8.512 -9.456 1.00 0.00 P -HETATM 287 O1P Y1P B 8 -9.564 9.718 -9.139 1.00 0.00 O -HETATM 288 O2P Y1P B 8 -9.166 7.253 -9.136 1.00 0.00 O -HETATM 289 O3P Y1P B 8 -8.089 8.728 -10.821 1.00 0.00 O -HETATM 290 H1P Y1P B 8 -9.768 9.749 -8.219 1.00 0.00 H -HETATM 291 C Y1P B 8 -1.429 5.842 -5.462 1.00 0.00 C -HETATM 292 O Y1P B 8 -2.539 5.964 -4.906 1.00 0.00 O -ATOM 293 N ALA B 9 -0.350 5.610 -4.710 1.00 0.00 N -ATOM 294 H ALA B 9 0.572 5.514 -5.111 1.00 0.00 H -ATOM 295 CA ALA B 9 -0.391 5.099 -3.315 1.00 0.00 C -ATOM 296 HA ALA B 9 -1.153 5.576 -2.751 1.00 0.00 H -ATOM 297 CB ALA B 9 -0.500 3.566 -3.284 1.00 0.00 C -ATOM 298 HB1 ALA B 9 0.526 3.253 -3.516 1.00 0.00 H -ATOM 299 HB2 ALA B 9 -0.811 3.237 -2.357 1.00 0.00 H -ATOM 300 HB3 ALA B 9 -1.260 3.302 -3.914 1.00 0.00 H -ATOM 301 C ALA B 9 0.887 5.626 -2.513 1.00 0.00 C -ATOM 302 O ALA B 9 1.766 4.829 -2.146 1.00 0.00 O -ATOM 303 N ALA B 10 0.892 6.924 -2.344 1.00 0.00 N -ATOM 304 H ALA B 10 0.150 7.520 -2.752 1.00 0.00 H -ATOM 305 CA ALA B 10 1.849 7.629 -1.406 1.00 0.00 C -ATOM 306 HA ALA B 10 1.903 7.036 -0.484 1.00 0.00 H -ATOM 307 CB ALA B 10 3.230 7.677 -2.130 1.00 0.00 C -ATOM 308 HB1 ALA B 10 3.122 8.331 -2.971 1.00 0.00 H -ATOM 309 HB2 ALA B 10 4.016 7.987 -1.430 1.00 0.00 H -ATOM 310 HB3 ALA B 10 3.581 6.712 -2.524 1.00 0.00 H -ATOM 311 C ALA B 10 1.291 9.016 -0.981 1.00 0.00 C -ATOM 312 O ALA B 10 0.292 9.487 -1.506 1.00 0.00 O -ATOM 313 OXT ALA B 10 1.847 9.547 0.005 1.00 0.00 O +ATOM 158 N ALA B 1 0.041 -2.247 1.641 1.00 0.00 N +ATOM 159 H ALA B 1 0.725 -2.937 1.418 1.00 0.00 H +ATOM 160 H2 ALA B 1 0.515 -1.700 2.323 1.00 0.00 H +ATOM 161 H3 ALA B 1 -0.287 -1.757 0.888 1.00 0.00 H +ATOM 162 CA ALA B 1 -1.085 -3.030 2.338 1.00 0.00 C +ATOM 163 HA ALA B 1 -2.050 -2.474 2.202 1.00 0.00 H +ATOM 164 CB ALA B 1 -1.377 -4.426 1.737 1.00 0.00 C +ATOM 165 HB1 ALA B 1 -0.479 -5.010 1.987 1.00 0.00 H +ATOM 166 HB2 ALA B 1 -2.292 -4.815 2.198 1.00 0.00 H +ATOM 167 HB3 ALA B 1 -1.400 -4.343 0.660 1.00 0.00 H +ATOM 168 C ALA B 1 -0.968 -3.056 3.864 1.00 0.00 C +ATOM 169 O ALA B 1 -1.882 -2.574 4.487 1.00 0.00 O +ATOM 170 N ALA B 2 0.139 -3.566 4.454 1.00 0.00 N +ATOM 171 H ALA B 2 0.856 -3.899 3.825 1.00 0.00 H +ATOM 172 CA ALA B 2 0.367 -3.735 5.868 1.00 0.00 C +ATOM 173 HA ALA B 2 -0.317 -3.054 6.407 1.00 0.00 H +ATOM 174 CB ALA B 2 -0.058 -5.216 6.259 1.00 0.00 C +ATOM 175 HB1 ALA B 2 0.287 -5.963 5.533 1.00 0.00 H +ATOM 176 HB2 ALA B 2 0.362 -5.584 7.187 1.00 0.00 H +ATOM 177 HB3 ALA B 2 -1.154 -5.310 6.286 1.00 0.00 H +ATOM 178 C ALA B 2 1.828 -3.398 6.325 1.00 0.00 C +ATOM 179 O ALA B 2 2.100 -2.239 6.707 1.00 0.00 O +HETATM 180 N PTR B 3 2.706 -4.388 6.521 1.00 0.00 N +HETATM 181 H PTR B 3 2.499 -5.314 6.153 1.00 0.00 H +HETATM 182 CA PTR B 3 4.079 -4.237 7.081 1.00 0.00 C +HETATM 183 HA PTR B 3 4.419 -3.267 6.765 1.00 0.00 H +HETATM 184 CB PTR B 3 4.008 -4.099 8.605 1.00 0.00 C +HETATM 185 HB2 PTR B 3 5.041 -4.110 8.959 1.00 0.00 H +HETATM 186 HB3 PTR B 3 3.620 -3.162 8.900 1.00 0.00 H +HETATM 187 CG PTR B 3 3.216 -5.206 9.333 1.00 0.00 C +HETATM 188 CD1 PTR B 3 1.975 -4.933 9.877 1.00 0.00 C +HETATM 189 HD1 PTR B 3 1.329 -4.131 9.549 1.00 0.00 H +HETATM 190 CE1 PTR B 3 1.578 -5.595 11.105 1.00 0.00 C +HETATM 191 HE1 PTR B 3 0.517 -5.488 11.480 1.00 0.00 H +HETATM 192 CZ PTR B 3 2.332 -6.662 11.633 1.00 0.00 C +HETATM 193 CE2 PTR B 3 3.395 -7.104 10.789 1.00 0.00 C +HETATM 194 HE2 PTR B 3 3.954 -7.991 11.131 1.00 0.00 H +HETATM 195 CD2 PTR B 3 3.819 -6.450 9.615 1.00 0.00 C +HETATM 196 HD2 PTR B 3 4.578 -6.833 8.975 1.00 0.00 H +HETATM 197 OH PTR B 3 1.699 -7.461 12.488 1.00 0.00 O +HETATM 198 P PTR B 3 1.832 -7.285 14.000 1.00 0.00 P +HETATM 199 O1P PTR B 3 0.500 -7.039 14.562 1.00 0.00 O +HETATM 200 O2P PTR B 3 2.355 -8.591 14.450 1.00 0.00 O +HETATM 201 O3P PTR B 3 2.785 -6.219 14.331 1.00 0.00 O +HETATM 202 C PTR B 3 5.178 -5.153 6.488 1.00 0.00 C +HETATM 203 O PTR B 3 6.099 -5.503 7.221 1.00 0.00 O +HETATM 204 N S1P B 4 5.068 -5.641 5.283 1.00 0.00 N +HETATM 205 H S1P B 4 4.268 -5.355 4.710 1.00 0.00 H +HETATM 206 CA S1P B 4 6.139 -6.578 4.712 1.00 0.00 C +HETATM 207 HA S1P B 4 6.939 -6.674 5.414 1.00 0.00 H +HETATM 208 CB S1P B 4 5.519 -7.989 4.381 1.00 0.00 C +HETATM 209 HB2 S1P B 4 4.475 -7.792 4.150 1.00 0.00 H +HETATM 210 HB3 S1P B 4 5.980 -8.404 3.499 1.00 0.00 H +HETATM 211 OG S1P B 4 5.643 -9.017 5.431 1.00 0.00 O +HETATM 212 P S1P B 4 6.152 -10.545 5.142 1.00 0.00 P +HETATM 213 O1P S1P B 4 4.877 -11.423 4.964 1.00 0.00 O +HETATM 214 O2P S1P B 4 6.944 -10.703 3.873 1.00 0.00 O +HETATM 215 O3P S1P B 4 6.794 -10.975 6.441 1.00 0.00 O +HETATM 216 H1P S1P B 4 4.248 -11.073 4.306 1.00 0.00 H +HETATM 217 C S1P B 4 6.777 -5.937 3.424 1.00 0.00 C +HETATM 218 O S1P B 4 7.171 -6.617 2.469 1.00 0.00 O +HETATM 219 N SEP B 5 6.851 -4.554 3.304 1.00 0.00 N +HETATM 220 H SEP B 5 6.309 -4.216 4.062 1.00 0.00 H +HETATM 221 CA SEP B 5 6.805 -3.850 1.967 1.00 0.00 C +HETATM 222 HA SEP B 5 6.862 -4.540 1.137 1.00 0.00 H +HETATM 223 CB SEP B 5 5.401 -3.218 1.915 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.379 -2.435 2.699 1.00 0.00 H +HETATM 225 HB3 SEP B 5 5.312 -2.704 0.976 1.00 0.00 H +HETATM 226 OG SEP B 5 4.361 -4.229 2.158 1.00 0.00 O +HETATM 227 P SEP B 5 2.800 -3.863 2.212 1.00 0.00 P +HETATM 228 O1P SEP B 5 2.076 -4.998 2.859 1.00 0.00 O +HETATM 229 O2P SEP B 5 2.646 -2.620 2.991 1.00 0.00 O +HETATM 230 O3P SEP B 5 2.365 -3.733 0.806 1.00 0.00 O +HETATM 231 C SEP B 5 7.888 -2.859 1.648 1.00 0.00 C +HETATM 232 O SEP B 5 8.138 -2.641 0.485 1.00 0.00 O +HETATM 233 N T1P B 6 8.568 -2.312 2.646 1.00 0.00 N +HETATM 234 H T1P B 6 8.419 -2.763 3.503 1.00 0.00 H +HETATM 235 CA T1P B 6 9.692 -1.314 2.643 1.00 0.00 C +HETATM 236 HA T1P B 6 9.680 -0.877 3.652 1.00 0.00 H +HETATM 237 CB T1P B 6 11.058 -2.069 2.638 1.00 0.00 C +HETATM 238 HB T1P B 6 10.940 -3.048 2.043 1.00 0.00 H +HETATM 239 CG2 T1P B 6 12.110 -1.264 1.918 1.00 0.00 C +HETATM 240 HG21 T1P B 6 13.105 -1.729 1.994 1.00 0.00 H +HETATM 241 HG22 T1P B 6 12.222 -0.272 2.344 1.00 0.00 H +HETATM 242 HG23 T1P B 6 11.764 -1.155 0.911 1.00 0.00 H +HETATM 243 OG1 T1P B 6 11.597 -2.283 4.014 1.00 0.00 O +HETATM 244 P T1P B 6 12.990 -3.048 4.328 1.00 0.00 P +HETATM 245 O1P T1P B 6 12.833 -3.596 5.851 1.00 0.00 O +HETATM 246 O2P T1P B 6 14.057 -2.032 4.469 1.00 0.00 O +HETATM 247 O3P T1P B 6 13.255 -4.198 3.425 1.00 0.00 O +HETATM 248 H1P T1P B 6 13.315 -3.055 6.464 1.00 0.00 H +HETATM 249 C T1P B 6 9.541 -0.007 1.784 1.00 0.00 C +HETATM 250 O T1P B 6 9.593 1.038 2.457 1.00 0.00 O +HETATM 251 N TPO B 7 9.448 0.071 0.448 1.00 0.00 N +HETATM 252 H TPO B 7 9.272 -0.853 0.044 1.00 0.00 H +HETATM 253 CA TPO B 7 9.989 1.170 -0.544 1.00 0.00 C +HETATM 254 HA TPO B 7 10.878 1.519 -0.030 1.00 0.00 H +HETATM 255 CB TPO B 7 10.535 0.524 -1.919 1.00 0.00 C +HETATM 256 HB TPO B 7 10.816 -0.498 -1.772 1.00 0.00 H +HETATM 257 CG2 TPO B 7 9.373 0.615 -2.960 1.00 0.00 C +HETATM 258 HG21 TPO B 7 9.732 0.053 -3.836 1.00 0.00 H +HETATM 259 HG22 TPO B 7 9.225 1.660 -3.334 1.00 0.00 H +HETATM 260 HG23 TPO B 7 8.431 0.132 -2.582 1.00 0.00 H +HETATM 261 OG1 TPO B 7 11.797 1.158 -2.404 1.00 0.00 O +HETATM 262 P TPO B 7 12.686 0.713 -3.662 1.00 0.00 P +HETATM 263 O1P TPO B 7 12.204 -0.589 -4.107 1.00 0.00 O +HETATM 264 O2P TPO B 7 12.532 1.752 -4.660 1.00 0.00 O +HETATM 265 O3P TPO B 7 14.062 0.690 -3.121 1.00 0.00 O +HETATM 266 C TPO B 7 9.188 2.457 -0.651 1.00 0.00 C +HETATM 267 O TPO B 7 9.438 3.480 -1.337 1.00 0.00 O +HETATM 268 N Y1P B 8 8.222 2.477 0.239 1.00 0.00 N +HETATM 269 H Y1P B 8 8.102 1.568 0.674 1.00 0.00 H +HETATM 270 CA Y1P B 8 7.526 3.619 0.841 1.00 0.00 C +HETATM 271 HA Y1P B 8 6.785 3.234 1.547 1.00 0.00 H +HETATM 272 CB Y1P B 8 8.500 4.426 1.721 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 9.032 3.692 2.301 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 9.210 4.905 1.084 1.00 0.00 H +HETATM 275 CG Y1P B 8 7.998 5.442 2.718 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 7.276 6.543 2.234 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 6.546 6.328 1.524 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 7.293 7.791 2.973 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 6.595 8.577 2.728 1.00 0.00 H +HETATM 280 CZ Y1P B 8 8.161 7.952 4.081 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 8.890 6.854 4.589 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 9.552 6.973 5.418 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 8.723 5.565 3.968 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 9.337 4.745 4.254 1.00 0.00 H +HETATM 285 OG Y1P B 8 8.300 9.201 4.577 1.00 0.00 O +HETATM 286 P Y1P B 8 9.632 9.767 5.275 1.00 0.00 P +HETATM 287 O1P Y1P B 8 9.365 11.333 5.576 1.00 0.00 O +HETATM 288 O2P Y1P B 8 10.855 9.774 4.412 1.00 0.00 O +HETATM 289 O3P Y1P B 8 9.685 9.052 6.588 1.00 0.00 O +HETATM 290 H1P Y1P B 8 9.902 11.913 5.018 1.00 0.00 H +HETATM 291 C Y1P B 8 6.715 4.539 -0.117 1.00 0.00 C +HETATM 292 O Y1P B 8 5.490 4.655 0.101 1.00 0.00 O +ATOM 293 N ALA B 9 7.284 5.185 -1.134 1.00 0.00 N +ATOM 294 H ALA B 9 8.254 5.004 -1.302 1.00 0.00 H +ATOM 295 CA ALA B 9 6.568 5.913 -2.192 1.00 0.00 C +ATOM 296 HA ALA B 9 5.831 5.210 -2.549 1.00 0.00 H +ATOM 297 CB ALA B 9 5.939 7.127 -1.485 1.00 0.00 C +ATOM 298 HB1 ALA B 9 6.762 7.741 -1.062 1.00 0.00 H +ATOM 299 HB2 ALA B 9 5.407 7.742 -2.269 1.00 0.00 H +ATOM 300 HB3 ALA B 9 5.222 6.894 -0.679 1.00 0.00 H +ATOM 301 C ALA B 9 7.392 6.341 -3.477 1.00 0.00 C +ATOM 302 O ALA B 9 8.606 6.413 -3.447 1.00 0.00 O +ATOM 303 N ALA B 10 6.708 6.559 -4.616 1.00 0.00 N +ATOM 304 H ALA B 10 5.660 6.647 -4.608 1.00 0.00 H +ATOM 305 CA ALA B 10 7.291 6.887 -5.934 1.00 0.00 C +ATOM 306 HA ALA B 10 8.344 6.988 -5.804 1.00 0.00 H +ATOM 307 CB ALA B 10 7.086 5.756 -6.925 1.00 0.00 C +ATOM 308 HB1 ALA B 10 6.018 5.512 -6.968 1.00 0.00 H +ATOM 309 HB2 ALA B 10 7.471 6.077 -7.871 1.00 0.00 H +ATOM 310 HB3 ALA B 10 7.706 4.896 -6.628 1.00 0.00 H +ATOM 311 C ALA B 10 6.794 8.194 -6.565 1.00 0.00 C +ATOM 312 O ALA B 10 5.546 8.266 -6.798 1.00 0.00 O +ATOM 313 OXT ALA B 10 7.618 9.059 -6.931 1.00 0.00 O TER 314 ALA B 10 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -3.805 -7.329 4.453 1.00 0.00 N -ATOM 2 H ALA A 1 -3.856 -6.803 5.311 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.399 -8.173 4.404 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.152 -6.653 3.758 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.458 -7.671 4.138 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.817 -6.840 4.378 1.00 0.00 H -ATOM 7 CB ALA A 1 -1.914 -8.939 4.888 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -2.569 -9.770 4.595 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -0.890 -9.215 4.567 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -1.986 -8.730 5.948 1.00 0.00 H -ATOM 11 C ALA A 1 -2.230 -7.739 2.621 1.00 0.00 C -ATOM 12 O ALA A 1 -1.924 -8.820 2.141 1.00 0.00 O -ATOM 13 N ALA A 2 -2.406 -6.606 1.937 1.00 0.00 N -ATOM 14 H ALA A 2 -2.597 -5.749 2.465 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.286 -6.431 0.471 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.840 -5.548 0.353 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.825 -6.102 0.152 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.288 -7.044 0.130 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.849 -5.643 -0.871 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.489 -5.427 0.869 1.00 0.00 H -ATOM 21 C ALA A 2 -3.030 -7.367 -0.487 1.00 0.00 C -ATOM 22 O ALA A 2 -3.147 -7.005 -1.679 1.00 0.00 O -HETATM 23 N PTR A 3 -3.554 -8.554 -0.108 1.00 0.00 N -HETATM 24 H PTR A 3 -3.422 -8.913 0.815 1.00 0.00 H -HETATM 25 CA PTR A 3 -4.361 -9.294 -1.140 1.00 0.00 C -HETATM 26 HA PTR A 3 -3.915 -9.270 -2.141 1.00 0.00 H -HETATM 27 CB PTR A 3 -4.462 -10.788 -0.692 1.00 0.00 C -HETATM 28 HB2 PTR A 3 -4.701 -10.853 0.375 1.00 0.00 H -HETATM 29 HB3 PTR A 3 -5.290 -11.139 -1.267 1.00 0.00 H -HETATM 30 CG PTR A 3 -3.278 -11.774 -1.066 1.00 0.00 C -HETATM 31 CD1 PTR A 3 -3.046 -12.190 -2.442 1.00 0.00 C -HETATM 32 HD1 PTR A 3 -3.624 -11.827 -3.270 1.00 0.00 H -HETATM 33 CE1 PTR A 3 -2.258 -13.374 -2.639 1.00 0.00 C -HETATM 34 HE1 PTR A 3 -2.154 -13.823 -3.662 1.00 0.00 H -HETATM 35 CZ PTR A 3 -1.446 -13.891 -1.624 1.00 0.00 C -HETATM 36 CE2 PTR A 3 -1.350 -13.150 -0.429 1.00 0.00 C -HETATM 37 HE2 PTR A 3 -0.572 -13.371 0.315 1.00 0.00 H -HETATM 38 CD2 PTR A 3 -2.319 -12.141 -0.144 1.00 0.00 C -HETATM 39 HD2 PTR A 3 -2.191 -11.527 0.723 1.00 0.00 H -HETATM 40 OH PTR A 3 -0.457 -14.731 -1.928 1.00 0.00 O -HETATM 41 P PTR A 3 -0.617 -16.364 -1.871 1.00 0.00 P -HETATM 42 O1P PTR A 3 -1.847 -16.656 -1.144 1.00 0.00 O -HETATM 43 O2P PTR A 3 -0.678 -16.779 -3.314 1.00 0.00 O -HETATM 44 O3P PTR A 3 0.624 -16.834 -1.224 1.00 0.00 O -HETATM 45 C PTR A 3 -5.781 -8.700 -1.357 1.00 0.00 C -HETATM 46 O PTR A 3 -6.095 -8.289 -2.497 1.00 0.00 O -HETATM 47 N S1P A 4 -6.621 -8.534 -0.300 1.00 0.00 N -HETATM 48 H S1P A 4 -6.340 -8.922 0.586 1.00 0.00 H -HETATM 49 CA S1P A 4 -7.874 -7.778 -0.291 1.00 0.00 C -HETATM 50 HA S1P A 4 -7.884 -7.164 -1.116 1.00 0.00 H -HETATM 51 CB S1P A 4 -9.078 -8.775 -0.510 1.00 0.00 C -HETATM 52 HB2 S1P A 4 -8.688 -9.683 -0.093 1.00 0.00 H -HETATM 53 HB3 S1P A 4 -9.879 -8.429 0.106 1.00 0.00 H -HETATM 54 OG S1P A 4 -9.476 -8.909 -1.905 1.00 0.00 O -HETATM 55 P S1P A 4 -10.883 -9.555 -2.362 1.00 0.00 P -HETATM 56 O1P S1P A 4 -11.176 -10.736 -1.295 1.00 0.00 O -HETATM 57 O2P S1P A 4 -11.990 -8.607 -2.242 1.00 0.00 O -HETATM 58 O3P S1P A 4 -10.607 -10.133 -3.710 1.00 0.00 O -HETATM 59 H1P S1P A 4 -11.083 -10.359 -0.386 1.00 0.00 H -HETATM 60 C S1P A 4 -8.074 -6.731 0.844 1.00 0.00 C -HETATM 61 O S1P A 4 -9.192 -6.168 0.911 1.00 0.00 O -HETATM 62 N SEP A 5 -7.144 -6.616 1.825 1.00 0.00 N -HETATM 63 H SEP A 5 -6.338 -7.208 1.811 1.00 0.00 H -HETATM 64 CA SEP A 5 -7.359 -5.893 3.121 1.00 0.00 C -HETATM 65 HA SEP A 5 -8.245 -5.344 2.949 1.00 0.00 H -HETATM 66 CB SEP A 5 -7.625 -7.019 4.202 1.00 0.00 C -HETATM 67 HB2 SEP A 5 -7.723 -6.571 5.161 1.00 0.00 H -HETATM 68 HB3 SEP A 5 -8.605 -7.495 4.076 1.00 0.00 H -HETATM 69 OG SEP A 5 -6.656 -8.056 4.135 1.00 0.00 O -HETATM 70 P SEP A 5 -6.522 -9.219 5.196 1.00 0.00 P -HETATM 71 O1P SEP A 5 -5.394 -9.940 4.634 1.00 0.00 O -HETATM 72 O2P SEP A 5 -6.187 -8.500 6.407 1.00 0.00 O -HETATM 73 O3P SEP A 5 -7.774 -9.947 5.243 1.00 0.00 O -HETATM 74 C SEP A 5 -6.263 -4.964 3.396 1.00 0.00 C -HETATM 75 O SEP A 5 -5.083 -5.185 3.052 1.00 0.00 O -HETATM 76 N T1P A 6 -6.536 -3.881 4.168 1.00 0.00 N -HETATM 77 H T1P A 6 -7.542 -3.795 4.410 1.00 0.00 H -HETATM 78 CA T1P A 6 -5.636 -3.168 5.085 1.00 0.00 C -HETATM 79 HA T1P A 6 -5.349 -3.987 5.815 1.00 0.00 H -HETATM 80 CB T1P A 6 -4.287 -2.634 4.434 1.00 0.00 C -HETATM 81 HB T1P A 6 -3.928 -3.255 3.549 1.00 0.00 H -HETATM 82 CG2 T1P A 6 -4.424 -1.129 4.005 1.00 0.00 C -HETATM 83 HG21 T1P A 6 -3.441 -0.648 3.863 1.00 0.00 H -HETATM 84 HG22 T1P A 6 -4.844 -0.629 4.859 1.00 0.00 H -HETATM 85 HG23 T1P A 6 -5.041 -1.086 3.160 1.00 0.00 H -HETATM 86 OG1 T1P A 6 -3.305 -2.833 5.375 1.00 0.00 O -HETATM 87 P T1P A 6 -2.536 -4.253 5.555 1.00 0.00 P -HETATM 88 O1P T1P A 6 -1.184 -3.893 6.318 1.00 0.00 O -HETATM 89 O2P T1P A 6 -2.141 -4.790 4.277 1.00 0.00 O -HETATM 90 O3P T1P A 6 -3.371 -5.170 6.365 1.00 0.00 O -HETATM 91 H1P T1P A 6 -0.589 -3.297 5.809 1.00 0.00 H -HETATM 92 C T1P A 6 -6.428 -2.250 6.100 1.00 0.00 C -HETATM 93 O T1P A 6 -6.188 -2.419 7.293 1.00 0.00 O -HETATM 94 N TPO A 7 -7.358 -1.430 5.579 1.00 0.00 N -HETATM 95 H TPO A 7 -7.462 -1.556 4.607 1.00 0.00 H -HETATM 96 CA TPO A 7 -7.968 -0.160 6.153 1.00 0.00 C -HETATM 97 HA TPO A 7 -8.396 0.276 5.226 1.00 0.00 H -HETATM 98 CB TPO A 7 -9.219 -0.421 7.145 1.00 0.00 C -HETATM 99 HB TPO A 7 -9.600 -1.388 6.975 1.00 0.00 H -HETATM 100 CG2 TPO A 7 -8.739 -0.479 8.551 1.00 0.00 C -HETATM 101 HG21 TPO A 7 -9.454 -0.716 9.295 1.00 0.00 H -HETATM 102 HG22 TPO A 7 -8.347 0.538 8.781 1.00 0.00 H -HETATM 103 HG23 TPO A 7 -7.917 -1.145 8.616 1.00 0.00 H -HETATM 104 OG1 TPO A 7 -10.164 0.528 6.795 1.00 0.00 O -HETATM 105 P TPO A 7 -11.636 0.622 7.365 1.00 0.00 P -HETATM 106 O1P TPO A 7 -11.869 -0.491 8.278 1.00 0.00 O -HETATM 107 O2P TPO A 7 -11.732 1.889 8.098 1.00 0.00 O -HETATM 108 O3P TPO A 7 -12.367 0.513 6.085 1.00 0.00 O -HETATM 109 C TPO A 7 -6.858 0.823 6.646 1.00 0.00 C -HETATM 110 O TPO A 7 -5.773 0.504 7.099 1.00 0.00 O -HETATM 111 N Y1P A 8 -7.234 2.094 6.491 1.00 0.00 N -HETATM 112 H Y1P A 8 -8.197 2.179 6.037 1.00 0.00 H -HETATM 113 CA Y1P A 8 -6.390 3.310 6.807 1.00 0.00 C -HETATM 114 HA Y1P A 8 -6.440 4.000 6.024 1.00 0.00 H -HETATM 115 CB Y1P A 8 -6.951 4.152 7.914 1.00 0.00 C -HETATM 116 HB2 Y1P A 8 -7.967 4.483 7.756 1.00 0.00 H -HETATM 117 HB3 Y1P A 8 -6.960 3.524 8.737 1.00 0.00 H -HETATM 118 CG Y1P A 8 -6.164 5.508 8.211 1.00 0.00 C -HETATM 119 CD1 Y1P A 8 -6.122 5.862 9.575 1.00 0.00 C -HETATM 120 HD1 Y1P A 8 -5.596 5.261 10.264 1.00 0.00 H -HETATM 121 CE1 Y1P A 8 -6.479 7.178 9.952 1.00 0.00 C -HETATM 122 HE1 Y1P A 8 -6.547 7.359 10.980 1.00 0.00 H -HETATM 123 CZ Y1P A 8 -6.677 8.153 8.900 1.00 0.00 C -HETATM 124 CE2 Y1P A 8 -6.383 7.777 7.581 1.00 0.00 C -HETATM 125 HE2 Y1P A 8 -6.369 8.572 6.810 1.00 0.00 H -HETATM 126 CD2 Y1P A 8 -6.003 6.484 7.217 1.00 0.00 C -HETATM 127 HD2 Y1P A 8 -5.580 6.294 6.253 1.00 0.00 H -HETATM 128 OG Y1P A 8 -6.860 9.475 9.115 1.00 0.00 O -HETATM 129 P Y1P A 8 -6.690 10.275 10.522 1.00 0.00 P -HETATM 130 O1P Y1P A 8 -7.150 11.729 10.239 1.00 0.00 O -HETATM 131 O2P Y1P A 8 -5.220 10.337 10.919 1.00 0.00 O -HETATM 132 O3P Y1P A 8 -7.612 9.751 11.555 1.00 0.00 O -HETATM 133 H1P Y1P A 8 -6.445 12.348 9.960 1.00 0.00 H -HETATM 134 C Y1P A 8 -4.837 3.164 6.819 1.00 0.00 C -HETATM 135 O Y1P A 8 -4.197 3.298 5.731 1.00 0.00 O -ATOM 136 N ALA A 9 -4.232 3.054 8.009 1.00 0.00 N -ATOM 137 H ALA A 9 -4.829 2.898 8.841 1.00 0.00 H -ATOM 138 CA ALA A 9 -2.853 3.460 8.352 1.00 0.00 C -ATOM 139 HA ALA A 9 -2.123 3.154 7.620 1.00 0.00 H -ATOM 140 CB ALA A 9 -2.739 4.984 8.308 1.00 0.00 C -ATOM 141 HB1 ALA A 9 -3.212 5.284 9.225 1.00 0.00 H -ATOM 142 HB2 ALA A 9 -1.673 5.337 8.360 1.00 0.00 H -ATOM 143 HB3 ALA A 9 -3.119 5.507 7.412 1.00 0.00 H -ATOM 144 C ALA A 9 -2.428 2.888 9.698 1.00 0.00 C -ATOM 145 O ALA A 9 -3.278 2.488 10.469 1.00 0.00 O -ATOM 146 N ALA A 10 -1.146 3.054 10.008 1.00 0.00 N -ATOM 147 H ALA A 10 -0.574 3.633 9.434 1.00 0.00 H -ATOM 148 CA ALA A 10 -0.527 2.331 11.174 1.00 0.00 C -ATOM 149 HA ALA A 10 -1.244 1.616 11.486 1.00 0.00 H -ATOM 150 CB ALA A 10 0.743 1.716 10.465 1.00 0.00 C -ATOM 151 HB1 ALA A 10 1.437 2.501 10.124 1.00 0.00 H -ATOM 152 HB2 ALA A 10 1.264 0.996 11.126 1.00 0.00 H -ATOM 153 HB3 ALA A 10 0.461 1.158 9.575 1.00 0.00 H -ATOM 154 C ALA A 10 -0.140 3.172 12.429 1.00 0.00 C -ATOM 155 O ALA A 10 0.392 4.294 12.175 1.00 0.00 O -ATOM 156 OXT ALA A 10 -0.345 2.797 13.557 1.00 0.00 O +ATOM 1 N ALA A 1 -4.392 -4.650 -1.208 1.00 0.00 N +ATOM 2 H ALA A 1 -4.157 -5.105 -0.359 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.000 -5.143 -1.851 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.828 -3.750 -0.950 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.065 -4.302 -1.848 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.692 -3.531 -1.158 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.107 -5.506 -1.880 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.421 -6.226 -2.575 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.086 -5.048 -2.117 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.116 -5.887 -0.852 1.00 0.00 H +ATOM 11 C ALA A 1 -3.226 -3.715 -3.198 1.00 0.00 C +ATOM 12 O ALA A 1 -4.100 -4.235 -3.919 1.00 0.00 O +ATOM 13 N ALA A 2 -2.544 -2.639 -3.526 1.00 0.00 N +ATOM 14 H ALA A 2 -1.845 -2.266 -2.906 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.881 -1.670 -4.557 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.915 -1.502 -4.375 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.078 -0.336 -4.395 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -0.993 -0.334 -4.503 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.497 0.312 -5.212 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.321 0.182 -3.424 1.00 0.00 H +ATOM 21 C ALA A 2 -2.804 -2.247 -5.993 1.00 0.00 C +ATOM 22 O ALA A 2 -1.847 -2.022 -6.707 1.00 0.00 O +HETATM 23 N PTR A 3 -3.889 -2.930 -6.413 1.00 0.00 N +HETATM 24 H PTR A 3 -4.506 -3.137 -5.725 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.249 -3.075 -7.873 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.689 -2.367 -8.428 1.00 0.00 H +HETATM 27 CB PTR A 3 -3.979 -4.505 -8.396 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -3.344 -5.056 -7.743 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.842 -5.187 -8.284 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.474 -4.634 -9.833 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -4.393 -4.547 -10.930 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -5.257 -3.902 -10.848 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -3.962 -4.879 -12.247 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -4.515 -4.573 -13.089 1.00 0.00 H +HETATM 35 CZ PTR A 3 -2.875 -5.788 -12.444 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -2.035 -5.979 -11.334 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -1.091 -6.456 -11.469 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.293 -5.410 -10.067 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.573 -5.470 -9.252 1.00 0.00 H +HETATM 40 OH PTR A 3 -2.280 -5.867 -13.684 1.00 0.00 O +HETATM 41 P PTR A 3 -2.482 -7.164 -14.517 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.275 -7.098 -15.347 1.00 0.00 O +HETATM 43 O2P PTR A 3 -2.371 -8.339 -13.616 1.00 0.00 O +HETATM 44 O3P PTR A 3 -3.785 -7.032 -15.171 1.00 0.00 O +HETATM 45 C PTR A 3 -5.782 -2.657 -8.071 1.00 0.00 C +HETATM 46 O PTR A 3 -6.096 -2.081 -9.070 1.00 0.00 O +HETATM 47 N S1P A 4 -6.641 -3.014 -7.087 1.00 0.00 N +HETATM 48 H S1P A 4 -6.339 -3.668 -6.396 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.990 -2.458 -6.911 1.00 0.00 C +HETATM 50 HA S1P A 4 -7.848 -1.486 -7.406 1.00 0.00 H +HETATM 51 CB S1P A 4 -9.127 -3.267 -7.603 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.804 -4.334 -7.654 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -10.092 -3.218 -6.967 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.419 -2.795 -8.871 1.00 0.00 O +HETATM 55 P S1P A 4 -10.735 -3.331 -9.722 1.00 0.00 P +HETATM 56 O1P S1P A 4 -12.042 -2.641 -9.148 1.00 0.00 O +HETATM 57 O2P S1P A 4 -10.639 -2.852 -11.100 1.00 0.00 O +HETATM 58 O3P S1P A 4 -10.834 -4.763 -9.449 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.974 -1.687 -9.243 1.00 0.00 H +HETATM 60 C S1P A 4 -8.454 -2.134 -5.398 1.00 0.00 C +HETATM 61 O S1P A 4 -9.346 -1.358 -5.158 1.00 0.00 O +HETATM 62 N SEP A 5 -7.756 -2.581 -4.318 1.00 0.00 N +HETATM 63 H SEP A 5 -6.891 -3.130 -4.434 1.00 0.00 H +HETATM 64 CA SEP A 5 -8.368 -2.687 -2.951 1.00 0.00 C +HETATM 65 HA SEP A 5 -9.429 -2.798 -3.059 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.863 -3.989 -2.301 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -6.768 -3.891 -2.100 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.292 -3.991 -1.313 1.00 0.00 H +HETATM 69 OG SEP A 5 -8.187 -5.272 -2.814 1.00 0.00 O +HETATM 70 P SEP A 5 -7.741 -6.649 -2.074 1.00 0.00 P +HETATM 71 O1P SEP A 5 -6.295 -6.665 -2.006 1.00 0.00 O +HETATM 72 O2P SEP A 5 -8.422 -6.576 -0.766 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.273 -7.670 -2.992 1.00 0.00 O +HETATM 74 C SEP A 5 -8.271 -1.497 -1.914 1.00 0.00 C +HETATM 75 O SEP A 5 -9.307 -1.134 -1.407 1.00 0.00 O +HETATM 76 N T1P A 6 -7.168 -0.862 -1.571 1.00 0.00 N +HETATM 77 H T1P A 6 -6.305 -1.151 -1.987 1.00 0.00 H +HETATM 78 CA T1P A 6 -7.061 0.249 -0.522 1.00 0.00 C +HETATM 79 HA T1P A 6 -7.445 -0.118 0.452 1.00 0.00 H +HETATM 80 CB T1P A 6 -5.559 0.604 -0.290 1.00 0.00 C +HETATM 81 HB T1P A 6 -5.106 0.557 -1.301 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -5.136 1.976 0.394 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -5.754 2.842 0.222 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.149 2.143 0.121 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -5.177 1.757 1.459 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -4.914 -0.277 0.655 1.00 0.00 O +HETATM 87 P T1P A 6 -3.992 -1.518 0.233 1.00 0.00 P +HETATM 88 O1P T1P A 6 -2.492 -1.239 0.282 1.00 0.00 O +HETATM 89 O2P T1P A 6 -4.320 -1.780 -1.191 1.00 0.00 O +HETATM 90 O3P T1P A 6 -4.281 -2.650 1.134 1.00 0.00 O +HETATM 91 H1P T1P A 6 -2.090 -1.357 -0.574 1.00 0.00 H +HETATM 92 C T1P A 6 -7.724 1.663 -0.852 1.00 0.00 C +HETATM 93 O T1P A 6 -7.355 2.297 -1.861 1.00 0.00 O +HETATM 94 N TPO A 7 -8.529 2.168 0.058 1.00 0.00 N +HETATM 95 H TPO A 7 -8.753 1.729 0.901 1.00 0.00 H +HETATM 96 CA TPO A 7 -9.374 3.404 -0.250 1.00 0.00 C +HETATM 97 HA TPO A 7 -9.436 3.631 -1.285 1.00 0.00 H +HETATM 98 CB TPO A 7 -10.843 3.443 0.248 1.00 0.00 C +HETATM 99 HB TPO A 7 -11.284 4.393 -0.215 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -11.370 2.243 -0.522 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -12.447 2.057 -0.323 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -10.831 1.356 -0.235 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -11.178 2.357 -1.602 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -11.214 3.256 1.595 1.00 0.00 O +HETATM 105 P TPO A 7 -12.637 3.554 2.194 1.00 0.00 P +HETATM 106 O1P TPO A 7 -12.377 4.030 3.605 1.00 0.00 O +HETATM 107 O2P TPO A 7 -13.263 4.618 1.397 1.00 0.00 O +HETATM 108 O3P TPO A 7 -13.377 2.232 2.154 1.00 0.00 O +HETATM 109 C TPO A 7 -8.704 4.684 0.165 1.00 0.00 C +HETATM 110 O TPO A 7 -8.859 5.692 -0.505 1.00 0.00 O +HETATM 111 N Y1P A 8 -7.920 4.602 1.204 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.789 3.684 1.585 1.00 0.00 H +HETATM 113 CA Y1P A 8 -7.321 5.697 1.948 1.00 0.00 C +HETATM 114 HA Y1P A 8 -8.046 6.520 1.904 1.00 0.00 H +HETATM 115 CB Y1P A 8 -7.311 5.417 3.452 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -8.072 4.718 3.750 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.317 4.929 3.737 1.00 0.00 H +HETATM 118 CG Y1P A 8 -7.467 6.592 4.422 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -8.748 7.064 4.605 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -9.578 6.412 4.453 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -8.932 8.398 5.040 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -9.947 8.736 5.074 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.830 9.243 5.419 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.539 8.688 5.381 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -5.752 9.320 5.816 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.351 7.437 4.764 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.363 7.032 4.696 1.00 0.00 H +HETATM 128 OG Y1P A 8 -8.108 10.385 6.094 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.481 10.755 7.463 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.242 12.076 8.116 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -6.129 11.224 7.283 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.754 9.743 8.480 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.697 12.832 8.204 1.00 0.00 H +HETATM 134 C Y1P A 8 -6.032 6.271 1.273 1.00 0.00 C +HETATM 135 O Y1P A 8 -5.124 6.776 1.863 1.00 0.00 O +ATOM 136 N ALA A 9 -5.897 6.018 -0.033 1.00 0.00 N +ATOM 137 H ALA A 9 -6.775 5.729 -0.481 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.728 6.529 -0.878 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.142 7.193 -0.282 1.00 0.00 H +ATOM 140 CB ALA A 9 -3.774 5.366 -1.213 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -4.299 4.634 -1.784 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -2.930 5.746 -1.764 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.455 4.875 -0.312 1.00 0.00 H +ATOM 144 C ALA A 9 -5.102 7.422 -2.123 1.00 0.00 C +ATOM 145 O ALA A 9 -4.255 7.818 -2.911 1.00 0.00 O +ATOM 146 N ALA A 10 -6.348 7.934 -2.198 1.00 0.00 N +ATOM 147 H ALA A 10 -6.967 7.638 -1.457 1.00 0.00 H +ATOM 148 CA ALA A 10 -6.974 8.499 -3.391 1.00 0.00 C +ATOM 149 HA ALA A 10 -6.185 8.805 -4.181 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.734 7.414 -4.092 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.554 7.063 -3.377 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -8.181 7.760 -5.030 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -7.062 6.518 -4.241 1.00 0.00 H +ATOM 154 C ALA A 10 -7.721 9.845 -3.239 1.00 0.00 C +ATOM 155 O ALA A 10 -7.607 10.473 -2.169 1.00 0.00 O +ATOM 156 OXT ALA A 10 -8.345 10.286 -4.248 1.00 0.00 O TER 157 ALA A 10 -ATOM 158 N ALA B 1 4.050 3.359 -2.074 1.00 0.00 N -ATOM 159 H ALA B 1 4.981 3.755 -2.228 1.00 0.00 H -ATOM 160 H2 ALA B 1 3.387 4.017 -2.436 1.00 0.00 H -ATOM 161 H3 ALA B 1 4.012 2.519 -2.630 1.00 0.00 H -ATOM 162 CA ALA B 1 3.925 3.019 -0.645 1.00 0.00 C -ATOM 163 HA ALA B 1 3.603 4.016 -0.262 1.00 0.00 H -ATOM 164 CB ALA B 1 2.847 1.921 -0.383 1.00 0.00 C -ATOM 165 HB1 ALA B 1 1.942 2.007 -0.978 1.00 0.00 H -ATOM 166 HB2 ALA B 1 3.216 0.895 -0.578 1.00 0.00 H -ATOM 167 HB3 ALA B 1 2.652 2.030 0.668 1.00 0.00 H -ATOM 168 C ALA B 1 5.232 2.797 0.112 1.00 0.00 C -ATOM 169 O ALA B 1 5.519 3.574 1.017 1.00 0.00 O -ATOM 170 N ALA B 2 5.907 1.659 -0.133 1.00 0.00 N -ATOM 171 H ALA B 2 5.792 1.198 -1.030 1.00 0.00 H -ATOM 172 CA ALA B 2 6.639 0.995 0.979 1.00 0.00 C -ATOM 173 HA ALA B 2 6.153 1.287 1.874 1.00 0.00 H -ATOM 174 CB ALA B 2 6.400 -0.547 0.876 1.00 0.00 C -ATOM 175 HB1 ALA B 2 7.098 -0.944 0.127 1.00 0.00 H -ATOM 176 HB2 ALA B 2 6.682 -0.977 1.877 1.00 0.00 H -ATOM 177 HB3 ALA B 2 5.355 -0.770 0.629 1.00 0.00 H -ATOM 178 C ALA B 2 8.119 1.296 0.962 1.00 0.00 C -ATOM 179 O ALA B 2 8.639 1.668 2.024 1.00 0.00 O -HETATM 180 N PTR B 3 8.827 1.062 -0.160 1.00 0.00 N -HETATM 181 H PTR B 3 8.358 0.717 -0.957 1.00 0.00 H -HETATM 182 CA PTR B 3 10.392 1.180 -0.072 1.00 0.00 C -HETATM 183 HA PTR B 3 10.687 2.085 0.510 1.00 0.00 H -HETATM 184 CB PTR B 3 10.928 -0.098 0.575 1.00 0.00 C -HETATM 185 HB2 PTR B 3 10.217 -0.644 1.289 1.00 0.00 H -HETATM 186 HB3 PTR B 3 11.115 -0.893 -0.155 1.00 0.00 H -HETATM 187 CG PTR B 3 12.143 0.100 1.397 1.00 0.00 C -HETATM 188 CD1 PTR B 3 13.356 -0.189 0.813 1.00 0.00 C -HETATM 189 HD1 PTR B 3 13.439 -0.556 -0.184 1.00 0.00 H -HETATM 190 CE1 PTR B 3 14.549 -0.085 1.560 1.00 0.00 C -HETATM 191 HE1 PTR B 3 15.452 -0.424 1.172 1.00 0.00 H -HETATM 192 CZ PTR B 3 14.540 0.233 2.933 1.00 0.00 C -HETATM 193 CE2 PTR B 3 13.312 0.726 3.408 1.00 0.00 C -HETATM 194 HE2 PTR B 3 13.504 1.159 4.338 1.00 0.00 H -HETATM 195 CD2 PTR B 3 12.123 0.726 2.652 1.00 0.00 C -HETATM 196 HD2 PTR B 3 11.227 1.261 2.996 1.00 0.00 H -HETATM 197 OH PTR B 3 15.657 0.641 3.573 1.00 0.00 O -HETATM 198 P PTR B 3 16.432 -0.380 4.524 1.00 0.00 P -HETATM 199 O1P PTR B 3 15.635 -1.616 4.486 1.00 0.00 O -HETATM 200 O2P PTR B 3 17.792 -0.483 3.976 1.00 0.00 O -HETATM 201 O3P PTR B 3 16.416 0.359 5.831 1.00 0.00 O -HETATM 202 C PTR B 3 11.066 1.545 -1.489 1.00 0.00 C -HETATM 203 O PTR B 3 12.135 2.156 -1.543 1.00 0.00 O -HETATM 204 N S1P B 4 10.426 1.249 -2.594 1.00 0.00 N -HETATM 205 H S1P B 4 9.612 0.747 -2.489 1.00 0.00 H -HETATM 206 CA S1P B 4 10.814 1.483 -3.974 1.00 0.00 C -HETATM 207 HA S1P B 4 11.500 2.328 -4.005 1.00 0.00 H -HETATM 208 CB S1P B 4 11.478 0.187 -4.532 1.00 0.00 C -HETATM 209 HB2 S1P B 4 11.196 -0.711 -3.984 1.00 0.00 H -HETATM 210 HB3 S1P B 4 11.180 0.059 -5.531 1.00 0.00 H -HETATM 211 OG S1P B 4 12.877 0.241 -4.525 1.00 0.00 O -HETATM 212 P S1P B 4 13.823 -0.652 -5.534 1.00 0.00 P -HETATM 213 O1P S1P B 4 13.093 -0.790 -6.939 1.00 0.00 O -HETATM 214 O2P S1P B 4 15.078 -0.015 -5.928 1.00 0.00 O -HETATM 215 O3P S1P B 4 13.894 -2.037 -5.047 1.00 0.00 O -HETATM 216 H1P S1P B 4 13.508 -0.183 -7.592 1.00 0.00 H -HETATM 217 C S1P B 4 9.688 1.906 -4.970 1.00 0.00 C -HETATM 218 O S1P B 4 9.995 2.194 -6.137 1.00 0.00 O -HETATM 219 N SEP B 5 8.362 2.006 -4.602 1.00 0.00 N -HETATM 220 H SEP B 5 8.089 1.676 -3.647 1.00 0.00 H -HETATM 221 CA SEP B 5 7.137 2.209 -5.456 1.00 0.00 C -HETATM 222 HA SEP B 5 7.535 2.445 -6.500 1.00 0.00 H -HETATM 223 CB SEP B 5 6.498 0.858 -5.736 1.00 0.00 C -HETATM 224 HB2 SEP B 5 5.694 0.934 -6.499 1.00 0.00 H -HETATM 225 HB3 SEP B 5 7.300 0.283 -6.303 1.00 0.00 H -HETATM 226 OG SEP B 5 6.051 -0.115 -4.778 1.00 0.00 O -HETATM 227 P SEP B 5 6.069 0.002 -3.118 1.00 0.00 P -HETATM 228 O1P SEP B 5 7.452 0.164 -2.707 1.00 0.00 O -HETATM 229 O2P SEP B 5 5.138 1.138 -2.892 1.00 0.00 O -HETATM 230 O3P SEP B 5 5.442 -1.243 -2.692 1.00 0.00 O -HETATM 231 C SEP B 5 6.240 3.360 -5.007 1.00 0.00 C -HETATM 232 O SEP B 5 6.268 4.050 -3.967 1.00 0.00 O -HETATM 233 N T1P B 6 5.476 3.694 -6.025 1.00 0.00 N -HETATM 234 H T1P B 6 5.477 3.046 -6.766 1.00 0.00 H -HETATM 235 CA T1P B 6 4.740 4.976 -6.197 1.00 0.00 C -HETATM 236 HA T1P B 6 4.404 5.256 -5.163 1.00 0.00 H -HETATM 237 CB T1P B 6 5.607 6.186 -6.678 1.00 0.00 C -HETATM 238 HB T1P B 6 6.341 6.363 -5.840 1.00 0.00 H -HETATM 239 CG2 T1P B 6 6.341 5.871 -7.995 1.00 0.00 C -HETATM 240 HG21 T1P B 6 5.801 6.245 -8.827 1.00 0.00 H -HETATM 241 HG22 T1P B 6 6.550 4.801 -8.096 1.00 0.00 H -HETATM 242 HG23 T1P B 6 7.229 6.443 -7.961 1.00 0.00 H -HETATM 243 OG1 T1P B 6 4.873 7.431 -6.826 1.00 0.00 O -HETATM 244 P T1P B 6 5.621 8.883 -7.048 1.00 0.00 P -HETATM 245 O1P T1P B 6 4.542 10.013 -6.616 1.00 0.00 O -HETATM 246 O2P T1P B 6 5.806 9.264 -8.430 1.00 0.00 O -HETATM 247 O3P T1P B 6 6.735 9.086 -6.028 1.00 0.00 O -HETATM 248 H1P T1P B 6 3.687 10.049 -7.097 1.00 0.00 H -HETATM 249 C T1P B 6 3.384 4.686 -6.891 1.00 0.00 C -HETATM 250 O T1P B 6 2.531 4.055 -6.286 1.00 0.00 O -HETATM 251 N TPO B 7 3.279 5.044 -8.159 1.00 0.00 N -HETATM 252 H TPO B 7 4.060 5.451 -8.621 1.00 0.00 H -HETATM 253 CA TPO B 7 1.969 4.954 -8.982 1.00 0.00 C -HETATM 254 HA TPO B 7 2.145 5.569 -9.819 1.00 0.00 H -HETATM 255 CB TPO B 7 1.661 3.501 -9.548 1.00 0.00 C -HETATM 256 HB TPO B 7 2.580 3.065 -9.545 1.00 0.00 H -HETATM 257 CG2 TPO B 7 0.750 2.625 -8.671 1.00 0.00 C -HETATM 258 HG21 TPO B 7 1.149 2.441 -7.696 1.00 0.00 H -HETATM 259 HG22 TPO B 7 0.631 1.704 -9.180 1.00 0.00 H -HETATM 260 HG23 TPO B 7 -0.189 3.179 -8.577 1.00 0.00 H -HETATM 261 OG1 TPO B 7 1.093 3.462 -10.785 1.00 0.00 O -HETATM 262 P TPO B 7 1.835 3.772 -12.136 1.00 0.00 P -HETATM 263 O1P TPO B 7 1.457 2.531 -12.928 1.00 0.00 O -HETATM 264 O2P TPO B 7 1.178 4.979 -12.715 1.00 0.00 O -HETATM 265 O3P TPO B 7 3.318 3.827 -11.922 1.00 0.00 O -HETATM 266 C TPO B 7 0.636 5.662 -8.435 1.00 0.00 C -HETATM 267 O TPO B 7 0.167 6.616 -9.041 1.00 0.00 O -HETATM 268 N Y1P B 8 0.189 5.314 -7.215 1.00 0.00 N -HETATM 269 H Y1P B 8 0.722 4.532 -6.750 1.00 0.00 H -HETATM 270 CA Y1P B 8 -0.941 5.878 -6.515 1.00 0.00 C -HETATM 271 HA Y1P B 8 -1.012 6.884 -6.826 1.00 0.00 H -HETATM 272 CB Y1P B 8 -2.253 5.234 -6.992 1.00 0.00 C -HETATM 273 HB2 Y1P B 8 -2.183 4.920 -8.047 1.00 0.00 H -HETATM 274 HB3 Y1P B 8 -2.493 4.336 -6.392 1.00 0.00 H -HETATM 275 CG Y1P B 8 -3.506 6.120 -6.877 1.00 0.00 C -HETATM 276 CD1 Y1P B 8 -3.692 6.994 -7.989 1.00 0.00 C -HETATM 277 HD1 Y1P B 8 -2.942 7.056 -8.744 1.00 0.00 H -HETATM 278 CE1 Y1P B 8 -4.871 7.776 -8.084 1.00 0.00 C -HETATM 279 HE1 Y1P B 8 -4.994 8.486 -8.834 1.00 0.00 H -HETATM 280 CZ Y1P B 8 -5.983 7.464 -7.161 1.00 0.00 C -HETATM 281 CE2 Y1P B 8 -5.866 6.395 -6.260 1.00 0.00 C -HETATM 282 HE2 Y1P B 8 -6.688 6.126 -5.663 1.00 0.00 H -HETATM 283 CD2 Y1P B 8 -4.627 5.683 -6.104 1.00 0.00 C -HETATM 284 HD2 Y1P B 8 -4.543 5.037 -5.229 1.00 0.00 H -HETATM 285 OG Y1P B 8 -7.184 7.937 -7.309 1.00 0.00 O -HETATM 286 P Y1P B 8 -7.809 8.776 -8.644 1.00 0.00 P -HETATM 287 O1P Y1P B 8 -9.471 8.883 -8.456 1.00 0.00 O -HETATM 288 O2P Y1P B 8 -7.659 8.036 -9.933 1.00 0.00 O -HETATM 289 O3P Y1P B 8 -7.223 10.135 -8.632 1.00 0.00 O -HETATM 290 H1P Y1P B 8 -9.891 8.028 -8.528 1.00 0.00 H -HETATM 291 C Y1P B 8 -0.800 5.913 -5.017 1.00 0.00 C -HETATM 292 O Y1P B 8 -1.489 6.643 -4.319 1.00 0.00 O -ATOM 293 N ALA B 9 0.139 5.136 -4.432 1.00 0.00 N -ATOM 294 H ALA B 9 0.650 4.528 -5.061 1.00 0.00 H -ATOM 295 CA ALA B 9 0.071 4.891 -2.926 1.00 0.00 C -ATOM 296 HA ALA B 9 -0.968 5.017 -2.530 1.00 0.00 H -ATOM 297 CB ALA B 9 0.311 3.451 -2.637 1.00 0.00 C -ATOM 298 HB1 ALA B 9 1.154 3.139 -3.283 1.00 0.00 H -ATOM 299 HB2 ALA B 9 0.518 3.222 -1.612 1.00 0.00 H -ATOM 300 HB3 ALA B 9 -0.521 2.787 -2.920 1.00 0.00 H -ATOM 301 C ALA B 9 0.955 5.859 -2.204 1.00 0.00 C -ATOM 302 O ALA B 9 2.085 5.456 -1.943 1.00 0.00 O -ATOM 303 N ALA B 10 0.431 7.081 -1.944 1.00 0.00 N -ATOM 304 H ALA B 10 -0.527 7.221 -2.224 1.00 0.00 H -ATOM 305 CA ALA B 10 1.150 8.273 -1.417 1.00 0.00 C -ATOM 306 HA ALA B 10 1.893 7.898 -0.740 1.00 0.00 H -ATOM 307 CB ALA B 10 1.929 8.920 -2.560 1.00 0.00 C -ATOM 308 HB1 ALA B 10 1.295 9.025 -3.397 1.00 0.00 H -ATOM 309 HB2 ALA B 10 2.271 9.915 -2.238 1.00 0.00 H -ATOM 310 HB3 ALA B 10 2.835 8.384 -2.747 1.00 0.00 H -ATOM 311 C ALA B 10 0.270 9.229 -0.577 1.00 0.00 C -ATOM 312 O ALA B 10 -0.938 9.035 -0.617 1.00 0.00 O -ATOM 313 OXT ALA B 10 0.788 10.184 0.091 1.00 0.00 O +ATOM 158 N ALA B 1 -0.044 -1.828 2.137 1.00 0.00 N +ATOM 159 H ALA B 1 0.803 -2.347 2.161 1.00 0.00 H +ATOM 160 H2 ALA B 1 0.101 -0.946 2.684 1.00 0.00 H +ATOM 161 H3 ALA B 1 -0.152 -1.574 1.165 1.00 0.00 H +ATOM 162 CA ALA B 1 -1.198 -2.644 2.602 1.00 0.00 C +ATOM 163 HA ALA B 1 -2.106 -2.017 2.462 1.00 0.00 H +ATOM 164 CB ALA B 1 -1.357 -3.907 1.792 1.00 0.00 C +ATOM 165 HB1 ALA B 1 -0.459 -4.488 1.896 1.00 0.00 H +ATOM 166 HB2 ALA B 1 -2.129 -4.581 2.084 1.00 0.00 H +ATOM 167 HB3 ALA B 1 -1.422 -3.708 0.731 1.00 0.00 H +ATOM 168 C ALA B 1 -1.075 -2.859 4.087 1.00 0.00 C +ATOM 169 O ALA B 1 -2.049 -2.766 4.765 1.00 0.00 O +ATOM 170 N ALA B 2 0.069 -3.297 4.628 1.00 0.00 N +ATOM 171 H ALA B 2 0.946 -3.425 4.047 1.00 0.00 H +ATOM 172 CA ALA B 2 0.389 -3.610 6.039 1.00 0.00 C +ATOM 173 HA ALA B 2 -0.307 -3.018 6.729 1.00 0.00 H +ATOM 174 CB ALA B 2 -0.071 -5.005 6.287 1.00 0.00 C +ATOM 175 HB1 ALA B 2 0.424 -5.615 5.520 1.00 0.00 H +ATOM 176 HB2 ALA B 2 0.241 -5.401 7.235 1.00 0.00 H +ATOM 177 HB3 ALA B 2 -1.127 -5.081 6.099 1.00 0.00 H +ATOM 178 C ALA B 2 1.784 -3.285 6.553 1.00 0.00 C +ATOM 179 O ALA B 2 1.917 -2.277 7.245 1.00 0.00 O +HETATM 180 N PTR B 3 2.754 -4.135 6.315 1.00 0.00 N +HETATM 181 H PTR B 3 2.478 -4.855 5.585 1.00 0.00 H +HETATM 182 CA PTR B 3 4.045 -4.188 6.933 1.00 0.00 C +HETATM 183 HA PTR B 3 4.476 -3.292 6.594 1.00 0.00 H +HETATM 184 CB PTR B 3 3.868 -4.088 8.495 1.00 0.00 C +HETATM 185 HB2 PTR B 3 4.885 -3.994 8.940 1.00 0.00 H +HETATM 186 HB3 PTR B 3 3.516 -3.148 8.846 1.00 0.00 H +HETATM 187 CG PTR B 3 3.037 -5.199 9.209 1.00 0.00 C +HETATM 188 CD1 PTR B 3 1.772 -4.967 9.836 1.00 0.00 C +HETATM 189 HD1 PTR B 3 1.189 -4.217 9.281 1.00 0.00 H +HETATM 190 CE1 PTR B 3 1.336 -5.644 10.993 1.00 0.00 C +HETATM 191 HE1 PTR B 3 0.269 -5.693 11.312 1.00 0.00 H +HETATM 192 CZ PTR B 3 2.204 -6.544 11.647 1.00 0.00 C +HETATM 193 CE2 PTR B 3 3.282 -7.003 10.839 1.00 0.00 C +HETATM 194 HE2 PTR B 3 3.862 -7.828 11.260 1.00 0.00 H +HETATM 195 CD2 PTR B 3 3.758 -6.314 9.696 1.00 0.00 C +HETATM 196 HD2 PTR B 3 4.728 -6.591 9.308 1.00 0.00 H +HETATM 197 OH PTR B 3 1.655 -7.403 12.522 1.00 0.00 O +HETATM 198 P PTR B 3 1.918 -7.321 14.099 1.00 0.00 P +HETATM 199 O1P PTR B 3 0.549 -7.040 14.670 1.00 0.00 O +HETATM 200 O2P PTR B 3 2.337 -8.722 14.469 1.00 0.00 O +HETATM 201 O3P PTR B 3 2.966 -6.293 14.258 1.00 0.00 O +HETATM 202 C PTR B 3 5.091 -5.258 6.404 1.00 0.00 C +HETATM 203 O PTR B 3 6.105 -5.469 7.083 1.00 0.00 O +HETATM 204 N S1P B 4 5.000 -5.825 5.185 1.00 0.00 N +HETATM 205 H S1P B 4 4.089 -5.550 4.668 1.00 0.00 H +HETATM 206 CA S1P B 4 6.113 -6.639 4.561 1.00 0.00 C +HETATM 207 HA S1P B 4 6.896 -6.759 5.297 1.00 0.00 H +HETATM 208 CB S1P B 4 5.625 -8.118 4.099 1.00 0.00 C +HETATM 209 HB2 S1P B 4 4.667 -7.933 3.696 1.00 0.00 H +HETATM 210 HB3 S1P B 4 6.192 -8.557 3.306 1.00 0.00 H +HETATM 211 OG S1P B 4 5.624 -8.986 5.235 1.00 0.00 O +HETATM 212 P S1P B 4 6.042 -10.536 5.124 1.00 0.00 P +HETATM 213 O1P S1P B 4 4.639 -11.356 5.219 1.00 0.00 O +HETATM 214 O2P S1P B 4 6.735 -10.835 3.854 1.00 0.00 O +HETATM 215 O3P S1P B 4 6.780 -10.934 6.327 1.00 0.00 O +HETATM 216 H1P S1P B 4 4.102 -11.163 4.420 1.00 0.00 H +HETATM 217 C S1P B 4 6.839 -5.893 3.397 1.00 0.00 C +HETATM 218 O S1P B 4 7.368 -6.556 2.475 1.00 0.00 O +HETATM 219 N SEP B 5 6.753 -4.519 3.271 1.00 0.00 N +HETATM 220 H SEP B 5 6.255 -4.108 4.080 1.00 0.00 H +HETATM 221 CA SEP B 5 6.589 -3.886 1.954 1.00 0.00 C +HETATM 222 HA SEP B 5 6.670 -4.621 1.219 1.00 0.00 H +HETATM 223 CB SEP B 5 5.228 -3.150 1.943 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.159 -2.381 2.672 1.00 0.00 H +HETATM 225 HB3 SEP B 5 5.002 -2.765 0.939 1.00 0.00 H +HETATM 226 OG SEP B 5 4.223 -4.121 2.313 1.00 0.00 O +HETATM 227 P SEP B 5 2.689 -3.810 2.286 1.00 0.00 P +HETATM 228 O1P SEP B 5 2.104 -4.880 3.127 1.00 0.00 O +HETATM 229 O2P SEP B 5 2.606 -2.518 2.996 1.00 0.00 O +HETATM 230 O3P SEP B 5 2.209 -3.736 0.887 1.00 0.00 O +HETATM 231 C SEP B 5 7.684 -2.773 1.568 1.00 0.00 C +HETATM 232 O SEP B 5 7.883 -2.427 0.344 1.00 0.00 O +HETATM 233 N T1P B 6 8.481 -2.299 2.546 1.00 0.00 N +HETATM 234 H T1P B 6 8.371 -2.817 3.356 1.00 0.00 H +HETATM 235 CA T1P B 6 9.658 -1.366 2.460 1.00 0.00 C +HETATM 236 HA T1P B 6 9.668 -0.936 3.426 1.00 0.00 H +HETATM 237 CB T1P B 6 10.948 -2.207 2.522 1.00 0.00 C +HETATM 238 HB T1P B 6 10.786 -3.268 2.206 1.00 0.00 H +HETATM 239 CG2 T1P B 6 12.047 -1.681 1.649 1.00 0.00 C +HETATM 240 HG21 T1P B 6 12.809 -2.465 1.603 1.00 0.00 H +HETATM 241 HG22 T1P B 6 12.537 -0.839 2.137 1.00 0.00 H +HETATM 242 HG23 T1P B 6 11.676 -1.565 0.626 1.00 0.00 H +HETATM 243 OG1 T1P B 6 11.349 -2.290 3.867 1.00 0.00 O +HETATM 244 P T1P B 6 12.703 -2.926 4.403 1.00 0.00 P +HETATM 245 O1P T1P B 6 12.351 -3.482 5.812 1.00 0.00 O +HETATM 246 O2P T1P B 6 13.701 -1.869 4.468 1.00 0.00 O +HETATM 247 O3P T1P B 6 13.009 -4.161 3.611 1.00 0.00 O +HETATM 248 H1P T1P B 6 12.262 -2.752 6.463 1.00 0.00 H +HETATM 249 C T1P B 6 9.695 -0.040 1.677 1.00 0.00 C +HETATM 250 O T1P B 6 9.972 1.003 2.308 1.00 0.00 O +HETATM 251 N TPO B 7 9.570 -0.008 0.338 1.00 0.00 N +HETATM 252 H TPO B 7 9.027 -0.860 -0.044 1.00 0.00 H +HETATM 253 CA TPO B 7 9.986 1.143 -0.528 1.00 0.00 C +HETATM 254 HA TPO B 7 10.978 1.488 -0.200 1.00 0.00 H +HETATM 255 CB TPO B 7 10.331 0.633 -1.970 1.00 0.00 C +HETATM 256 HB TPO B 7 10.463 -0.410 -1.897 1.00 0.00 H +HETATM 257 CG2 TPO B 7 9.206 0.816 -2.980 1.00 0.00 C +HETATM 258 HG21 TPO B 7 9.610 0.435 -3.900 1.00 0.00 H +HETATM 259 HG22 TPO B 7 9.166 1.839 -3.115 1.00 0.00 H +HETATM 260 HG23 TPO B 7 8.256 0.408 -2.644 1.00 0.00 H +HETATM 261 OG1 TPO B 7 11.588 1.304 -2.356 1.00 0.00 O +HETATM 262 P TPO B 7 12.625 0.737 -3.531 1.00 0.00 P +HETATM 263 O1P TPO B 7 12.348 -0.660 -3.773 1.00 0.00 O +HETATM 264 O2P TPO B 7 12.261 1.644 -4.659 1.00 0.00 O +HETATM 265 O3P TPO B 7 13.972 0.969 -2.944 1.00 0.00 O +HETATM 266 C TPO B 7 9.027 2.398 -0.477 1.00 0.00 C +HETATM 267 O TPO B 7 9.407 3.411 -1.026 1.00 0.00 O +HETATM 268 N Y1P B 8 7.951 2.443 0.283 1.00 0.00 N +HETATM 269 H Y1P B 8 7.793 1.669 0.896 1.00 0.00 H +HETATM 270 CA Y1P B 8 7.275 3.653 0.730 1.00 0.00 C +HETATM 271 HA Y1P B 8 6.543 3.361 1.484 1.00 0.00 H +HETATM 272 CB Y1P B 8 8.335 4.446 1.547 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 9.073 3.744 2.022 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 8.931 5.024 0.813 1.00 0.00 H +HETATM 275 CG Y1P B 8 7.923 5.514 2.548 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 7.437 6.759 2.078 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 6.842 6.743 1.135 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 7.555 7.929 2.824 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 7.052 8.771 2.462 1.00 0.00 H +HETATM 280 CZ Y1P B 8 8.266 7.942 4.038 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 8.823 6.713 4.439 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 9.369 6.725 5.417 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 8.614 5.507 3.737 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 9.169 4.646 3.970 1.00 0.00 H +HETATM 285 OG Y1P B 8 8.514 9.159 4.531 1.00 0.00 O +HETATM 286 P Y1P B 8 9.647 9.651 5.471 1.00 0.00 P +HETATM 287 O1P Y1P B 8 9.305 11.151 5.861 1.00 0.00 O +HETATM 288 O2P Y1P B 8 10.928 9.670 4.719 1.00 0.00 O +HETATM 289 O3P Y1P B 8 9.630 8.859 6.702 1.00 0.00 O +HETATM 290 H1P Y1P B 8 9.994 11.835 5.575 1.00 0.00 H +HETATM 291 C Y1P B 8 6.515 4.462 -0.348 1.00 0.00 C +HETATM 292 O Y1P B 8 5.298 4.643 -0.151 1.00 0.00 O +ATOM 293 N ALA B 9 7.134 5.099 -1.371 1.00 0.00 N +ATOM 294 H ALA B 9 8.142 4.926 -1.545 1.00 0.00 H +ATOM 295 CA ALA B 9 6.431 6.090 -2.291 1.00 0.00 C +ATOM 296 HA ALA B 9 5.528 5.639 -2.610 1.00 0.00 H +ATOM 297 CB ALA B 9 6.041 7.361 -1.558 1.00 0.00 C +ATOM 298 HB1 ALA B 9 6.897 7.849 -1.138 1.00 0.00 H +ATOM 299 HB2 ALA B 9 5.696 8.092 -2.271 1.00 0.00 H +ATOM 300 HB3 ALA B 9 5.293 7.228 -0.802 1.00 0.00 H +ATOM 301 C ALA B 9 7.310 6.450 -3.494 1.00 0.00 C +ATOM 302 O ALA B 9 8.487 6.594 -3.352 1.00 0.00 O +ATOM 303 N ALA B 10 6.646 6.682 -4.632 1.00 0.00 N +ATOM 304 H ALA B 10 5.593 6.660 -4.604 1.00 0.00 H +ATOM 305 CA ALA B 10 7.371 6.796 -5.921 1.00 0.00 C +ATOM 306 HA ALA B 10 8.448 6.889 -5.757 1.00 0.00 H +ATOM 307 CB ALA B 10 7.152 5.463 -6.631 1.00 0.00 C +ATOM 308 HB1 ALA B 10 6.096 5.325 -6.899 1.00 0.00 H +ATOM 309 HB2 ALA B 10 7.760 5.408 -7.554 1.00 0.00 H +ATOM 310 HB3 ALA B 10 7.395 4.653 -5.942 1.00 0.00 H +ATOM 311 C ALA B 10 6.920 8.013 -6.804 1.00 0.00 C +ATOM 312 O ALA B 10 5.684 8.174 -6.822 1.00 0.00 O +ATOM 313 OXT ALA B 10 7.831 8.701 -7.367 1.00 0.00 O TER 314 ALA B 10 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -3.991 -7.303 5.041 1.00 0.00 N -ATOM 2 H ALA A 1 -3.951 -7.185 6.078 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.690 -7.964 4.776 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.254 -6.363 4.680 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.650 -7.748 4.465 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.918 -6.938 4.689 1.00 0.00 H -ATOM 7 CB ALA A 1 -2.260 -9.038 5.181 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -2.887 -9.880 4.838 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -1.222 -9.230 4.956 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.392 -8.856 6.291 1.00 0.00 H -ATOM 11 C ALA A 1 -2.632 -7.743 3.016 1.00 0.00 C -ATOM 12 O ALA A 1 -2.631 -8.779 2.440 1.00 0.00 O -ATOM 13 N ALA A 2 -2.498 -6.577 2.418 1.00 0.00 N -ATOM 14 H ALA A 2 -2.506 -5.688 2.984 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.257 -6.197 1.020 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.435 -5.107 0.984 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.752 -6.319 0.681 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.396 -7.360 0.473 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.522 -5.753 -0.222 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.113 -5.848 1.408 1.00 0.00 H -ATOM 21 C ALA A 2 -3.162 -6.764 -0.141 1.00 0.00 C -ATOM 22 O ALA A 2 -3.401 -6.087 -1.113 1.00 0.00 O -HETATM 23 N PTR A 3 -3.484 -8.093 -0.134 1.00 0.00 N -HETATM 24 H PTR A 3 -3.085 -8.760 0.539 1.00 0.00 H -HETATM 25 CA PTR A 3 -4.250 -8.740 -1.248 1.00 0.00 C -HETATM 26 HA PTR A 3 -3.787 -8.478 -2.217 1.00 0.00 H -HETATM 27 CB PTR A 3 -4.377 -10.332 -1.079 1.00 0.00 C -HETATM 28 HB2 PTR A 3 -4.679 -10.607 -0.009 1.00 0.00 H -HETATM 29 HB3 PTR A 3 -5.161 -10.663 -1.737 1.00 0.00 H -HETATM 30 CG PTR A 3 -3.126 -11.211 -1.383 1.00 0.00 C -HETATM 31 CD1 PTR A 3 -3.021 -11.804 -2.604 1.00 0.00 C -HETATM 32 HD1 PTR A 3 -3.166 -11.207 -3.459 1.00 0.00 H -HETATM 33 CE1 PTR A 3 -2.389 -13.035 -2.698 1.00 0.00 C -HETATM 34 HE1 PTR A 3 -2.355 -13.530 -3.704 1.00 0.00 H -HETATM 35 CZ PTR A 3 -1.680 -13.619 -1.673 1.00 0.00 C -HETATM 36 CE2 PTR A 3 -1.533 -12.831 -0.526 1.00 0.00 C -HETATM 37 HE2 PTR A 3 -0.823 -13.089 0.209 1.00 0.00 H -HETATM 38 CD2 PTR A 3 -2.324 -11.651 -0.354 1.00 0.00 C -HETATM 39 HD2 PTR A 3 -2.135 -11.030 0.533 1.00 0.00 H -HETATM 40 OH PTR A 3 -0.746 -14.513 -2.011 1.00 0.00 O -HETATM 41 P PTR A 3 -0.932 -16.137 -1.826 1.00 0.00 P -HETATM 42 O1P PTR A 3 -2.337 -16.369 -1.493 1.00 0.00 O -HETATM 43 O2P PTR A 3 -0.373 -16.689 -3.065 1.00 0.00 O -HETATM 44 O3P PTR A 3 0.013 -16.405 -0.712 1.00 0.00 O -HETATM 45 C PTR A 3 -5.712 -8.227 -1.442 1.00 0.00 C -HETATM 46 O PTR A 3 -6.179 -7.870 -2.545 1.00 0.00 O -HETATM 47 N S1P A 4 -6.500 -8.266 -0.331 1.00 0.00 N -HETATM 48 H S1P A 4 -6.113 -8.617 0.516 1.00 0.00 H -HETATM 49 CA S1P A 4 -7.861 -7.683 -0.252 1.00 0.00 C -HETATM 50 HA S1P A 4 -7.866 -6.996 -1.113 1.00 0.00 H -HETATM 51 CB S1P A 4 -8.999 -8.664 -0.670 1.00 0.00 C -HETATM 52 HB2 S1P A 4 -8.584 -9.707 -0.596 1.00 0.00 H -HETATM 53 HB3 S1P A 4 -9.714 -8.711 0.088 1.00 0.00 H -HETATM 54 OG S1P A 4 -9.622 -8.431 -1.949 1.00 0.00 O -HETATM 55 P S1P A 4 -10.613 -9.473 -2.632 1.00 0.00 P -HETATM 56 O1P S1P A 4 -9.782 -10.757 -3.116 1.00 0.00 O -HETATM 57 O2P S1P A 4 -11.636 -9.911 -1.589 1.00 0.00 O -HETATM 58 O3P S1P A 4 -11.209 -8.862 -3.838 1.00 0.00 O -HETATM 59 H1P S1P A 4 -9.406 -11.280 -2.400 1.00 0.00 H -HETATM 60 C S1P A 4 -8.362 -6.845 0.985 1.00 0.00 C -HETATM 61 O S1P A 4 -9.529 -6.460 1.067 1.00 0.00 O -HETATM 62 N SEP A 5 -7.402 -6.550 1.865 1.00 0.00 N -HETATM 63 H SEP A 5 -6.429 -6.913 1.704 1.00 0.00 H -HETATM 64 CA SEP A 5 -7.612 -5.836 3.204 1.00 0.00 C -HETATM 65 HA SEP A 5 -8.374 -5.071 3.068 1.00 0.00 H -HETATM 66 CB SEP A 5 -7.885 -6.907 4.395 1.00 0.00 C -HETATM 67 HB2 SEP A 5 -8.039 -6.323 5.269 1.00 0.00 H -HETATM 68 HB3 SEP A 5 -8.768 -7.498 4.084 1.00 0.00 H -HETATM 69 OG SEP A 5 -6.851 -7.842 4.573 1.00 0.00 O -HETATM 70 P SEP A 5 -6.947 -9.021 5.620 1.00 0.00 P -HETATM 71 O1P SEP A 5 -5.630 -9.647 5.439 1.00 0.00 O -HETATM 72 O2P SEP A 5 -7.058 -8.396 6.924 1.00 0.00 O -HETATM 73 O3P SEP A 5 -8.144 -9.797 5.170 1.00 0.00 O -HETATM 74 C SEP A 5 -6.350 -5.036 3.554 1.00 0.00 C -HETATM 75 O SEP A 5 -5.298 -5.424 3.179 1.00 0.00 O -HETATM 76 N T1P A 6 -6.458 -3.980 4.347 1.00 0.00 N -HETATM 77 H T1P A 6 -7.392 -3.804 4.682 1.00 0.00 H -HETATM 78 CA T1P A 6 -5.420 -3.415 5.285 1.00 0.00 C -HETATM 79 HA T1P A 6 -5.051 -4.145 5.998 1.00 0.00 H -HETATM 80 CB T1P A 6 -4.084 -2.926 4.522 1.00 0.00 C -HETATM 81 HB T1P A 6 -3.873 -3.601 3.709 1.00 0.00 H -HETATM 82 CG2 T1P A 6 -4.066 -1.498 3.873 1.00 0.00 C -HETATM 83 HG21 T1P A 6 -3.349 -1.461 3.052 1.00 0.00 H -HETATM 84 HG22 T1P A 6 -3.785 -0.826 4.707 1.00 0.00 H -HETATM 85 HG23 T1P A 6 -5.033 -1.146 3.608 1.00 0.00 H -HETATM 86 OG1 T1P A 6 -2.873 -2.935 5.324 1.00 0.00 O -HETATM 87 P T1P A 6 -1.978 -4.235 5.489 1.00 0.00 P -HETATM 88 O1P T1P A 6 -0.640 -3.882 6.274 1.00 0.00 O -HETATM 89 O2P T1P A 6 -1.526 -4.596 4.149 1.00 0.00 O -HETATM 90 O3P T1P A 6 -2.614 -5.221 6.334 1.00 0.00 O -HETATM 91 H1P T1P A 6 0.008 -3.340 5.830 1.00 0.00 H -HETATM 92 C T1P A 6 -5.923 -2.209 6.196 1.00 0.00 C -HETATM 93 O T1P A 6 -5.852 -2.235 7.425 1.00 0.00 O -HETATM 94 N TPO A 7 -6.759 -1.350 5.551 1.00 0.00 N -HETATM 95 H TPO A 7 -6.673 -1.448 4.542 1.00 0.00 H -HETATM 96 CA TPO A 7 -7.412 -0.063 6.038 1.00 0.00 C -HETATM 97 HA TPO A 7 -7.689 0.381 5.115 1.00 0.00 H -HETATM 98 CB TPO A 7 -8.737 -0.209 6.805 1.00 0.00 C -HETATM 99 HB TPO A 7 -9.247 -1.082 6.477 1.00 0.00 H -HETATM 100 CG2 TPO A 7 -8.492 -0.437 8.307 1.00 0.00 C -HETATM 101 HG21 TPO A 7 -9.360 -0.419 8.847 1.00 0.00 H -HETATM 102 HG22 TPO A 7 -7.732 0.281 8.698 1.00 0.00 H -HETATM 103 HG23 TPO A 7 -8.066 -1.463 8.321 1.00 0.00 H -HETATM 104 OG1 TPO A 7 -9.615 0.841 6.551 1.00 0.00 O -HETATM 105 P TPO A 7 -11.187 0.907 7.024 1.00 0.00 P -HETATM 106 O1P TPO A 7 -11.588 -0.450 7.436 1.00 0.00 O -HETATM 107 O2P TPO A 7 -11.226 1.942 8.041 1.00 0.00 O -HETATM 108 O3P TPO A 7 -11.875 1.323 5.778 1.00 0.00 O -HETATM 109 C TPO A 7 -6.519 1.085 6.681 1.00 0.00 C -HETATM 110 O TPO A 7 -5.444 0.788 7.246 1.00 0.00 O -HETATM 111 N Y1P A 8 -6.771 2.369 6.430 1.00 0.00 N -HETATM 112 H Y1P A 8 -7.551 2.543 5.890 1.00 0.00 H -HETATM 113 CA Y1P A 8 -6.058 3.676 6.747 1.00 0.00 C -HETATM 114 HA Y1P A 8 -6.387 4.386 5.994 1.00 0.00 H -HETATM 115 CB Y1P A 8 -6.729 4.262 8.007 1.00 0.00 C -HETATM 116 HB2 Y1P A 8 -7.810 4.206 7.959 1.00 0.00 H -HETATM 117 HB3 Y1P A 8 -6.466 3.649 8.799 1.00 0.00 H -HETATM 118 CG Y1P A 8 -6.356 5.679 8.484 1.00 0.00 C -HETATM 119 CD1 Y1P A 8 -6.801 6.002 9.809 1.00 0.00 C -HETATM 120 HD1 Y1P A 8 -6.884 5.252 10.573 1.00 0.00 H -HETATM 121 CE1 Y1P A 8 -7.196 7.338 10.085 1.00 0.00 C -HETATM 122 HE1 Y1P A 8 -7.518 7.787 11.009 1.00 0.00 H -HETATM 123 CZ Y1P A 8 -7.100 8.336 9.037 1.00 0.00 C -HETATM 124 CE2 Y1P A 8 -6.475 8.010 7.839 1.00 0.00 C -HETATM 125 HE2 Y1P A 8 -6.313 8.803 7.143 1.00 0.00 H -HETATM 126 CD2 Y1P A 8 -6.059 6.719 7.566 1.00 0.00 C -HETATM 127 HD2 Y1P A 8 -5.490 6.486 6.679 1.00 0.00 H -HETATM 128 OG Y1P A 8 -7.482 9.611 9.227 1.00 0.00 O -HETATM 129 P Y1P A 8 -7.311 10.413 10.580 1.00 0.00 P -HETATM 130 O1P Y1P A 8 -7.591 12.021 10.233 1.00 0.00 O -HETATM 131 O2P Y1P A 8 -5.880 10.250 11.013 1.00 0.00 O -HETATM 132 O3P Y1P A 8 -8.372 10.055 11.538 1.00 0.00 O -HETATM 133 H1P Y1P A 8 -6.916 12.490 9.711 1.00 0.00 H -HETATM 134 C Y1P A 8 -4.456 3.723 6.914 1.00 0.00 C -HETATM 135 O Y1P A 8 -3.795 4.259 6.011 1.00 0.00 O -ATOM 136 N ALA A 9 -3.969 3.385 8.169 1.00 0.00 N -ATOM 137 H ALA A 9 -4.521 2.937 8.831 1.00 0.00 H -ATOM 138 CA ALA A 9 -2.592 3.343 8.584 1.00 0.00 C -ATOM 139 HA ALA A 9 -2.013 2.650 7.974 1.00 0.00 H -ATOM 140 CB ALA A 9 -2.033 4.701 8.526 1.00 0.00 C -ATOM 141 HB1 ALA A 9 -2.631 5.356 9.159 1.00 0.00 H -ATOM 142 HB2 ALA A 9 -1.023 4.634 8.804 1.00 0.00 H -ATOM 143 HB3 ALA A 9 -2.115 5.212 7.574 1.00 0.00 H -ATOM 144 C ALA A 9 -2.447 2.876 10.058 1.00 0.00 C -ATOM 145 O ALA A 9 -3.472 2.572 10.678 1.00 0.00 O -ATOM 146 N ALA A 10 -1.198 2.827 10.545 1.00 0.00 N -ATOM 147 H ALA A 10 -0.441 3.236 9.929 1.00 0.00 H -ATOM 148 CA ALA A 10 -0.796 2.122 11.767 1.00 0.00 C -ATOM 149 HA ALA A 10 -1.647 1.998 12.454 1.00 0.00 H -ATOM 150 CB ALA A 10 -0.399 0.686 11.340 1.00 0.00 C -ATOM 151 HB1 ALA A 10 0.183 0.812 10.504 1.00 0.00 H -ATOM 152 HB2 ALA A 10 0.160 0.196 12.172 1.00 0.00 H -ATOM 153 HB3 ALA A 10 -1.293 0.189 11.038 1.00 0.00 H -ATOM 154 C ALA A 10 0.395 2.811 12.619 1.00 0.00 C -ATOM 155 O ALA A 10 1.060 3.683 12.008 1.00 0.00 O -ATOM 156 OXT ALA A 10 0.552 2.523 13.845 1.00 0.00 O +ATOM 1 N ALA A 1 -4.489 -4.643 -1.288 1.00 0.00 N +ATOM 2 H ALA A 1 -4.396 -5.176 -0.443 1.00 0.00 H +ATOM 3 H2 ALA A 1 -4.911 -5.271 -1.960 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.985 -3.771 -1.073 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.244 -4.126 -1.904 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.886 -3.275 -1.368 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.220 -5.177 -1.900 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -2.414 -5.981 -2.496 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.210 -4.731 -2.252 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.178 -5.663 -0.907 1.00 0.00 H +ATOM 11 C ALA A 1 -3.459 -3.555 -3.283 1.00 0.00 C +ATOM 12 O ALA A 1 -4.313 -4.179 -4.010 1.00 0.00 O +ATOM 13 N ALA A 2 -2.696 -2.543 -3.646 1.00 0.00 N +ATOM 14 H ALA A 2 -2.037 -2.149 -2.964 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.993 -1.554 -4.652 1.00 0.00 C +ATOM 16 HA ALA A 2 -3.983 -1.230 -4.425 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.178 -0.296 -4.440 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.142 -0.583 -4.403 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.386 0.290 -5.348 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.503 0.310 -3.589 1.00 0.00 H +ATOM 21 C ALA A 2 -3.000 -2.119 -6.114 1.00 0.00 C +ATOM 22 O ALA A 2 -2.136 -1.758 -6.908 1.00 0.00 O +HETATM 23 N PTR A 3 -3.962 -2.981 -6.449 1.00 0.00 N +HETATM 24 H PTR A 3 -4.577 -3.200 -5.701 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.441 -3.072 -7.856 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.976 -2.288 -8.376 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.100 -4.463 -8.485 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -3.311 -4.891 -7.902 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -4.887 -5.205 -8.318 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.539 -4.674 -9.945 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -4.456 -4.703 -11.029 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -5.431 -4.233 -10.905 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -3.996 -5.122 -12.305 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -4.523 -5.024 -13.216 1.00 0.00 H +HETATM 35 CZ PTR A 3 -2.754 -5.737 -12.470 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -1.861 -5.611 -11.429 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -0.876 -5.873 -11.722 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.236 -5.183 -10.157 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.521 -5.145 -9.284 1.00 0.00 H +HETATM 40 OH PTR A 3 -2.209 -5.848 -13.635 1.00 0.00 O +HETATM 41 P PTR A 3 -2.364 -7.197 -14.486 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.297 -7.110 -15.524 1.00 0.00 O +HETATM 43 O2P PTR A 3 -2.161 -8.248 -13.501 1.00 0.00 O +HETATM 44 O3P PTR A 3 -3.754 -7.122 -15.051 1.00 0.00 O +HETATM 45 C PTR A 3 -5.876 -2.534 -7.912 1.00 0.00 C +HETATM 46 O PTR A 3 -6.209 -1.814 -8.797 1.00 0.00 O +HETATM 47 N S1P A 4 -6.677 -2.783 -6.849 1.00 0.00 N +HETATM 48 H S1P A 4 -6.343 -3.399 -6.158 1.00 0.00 H +HETATM 49 CA S1P A 4 -8.053 -2.295 -6.645 1.00 0.00 C +HETATM 50 HA S1P A 4 -8.161 -1.302 -7.099 1.00 0.00 H +HETATM 51 CB S1P A 4 -9.173 -3.141 -7.371 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.971 -4.199 -7.107 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -10.116 -2.858 -6.842 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.284 -2.863 -8.750 1.00 0.00 O +HETATM 55 P S1P A 4 -10.572 -3.379 -9.674 1.00 0.00 P +HETATM 56 O1P S1P A 4 -11.946 -2.763 -9.178 1.00 0.00 O +HETATM 57 O2P S1P A 4 -10.568 -2.890 -11.087 1.00 0.00 O +HETATM 58 O3P S1P A 4 -10.732 -4.835 -9.504 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.905 -1.786 -9.191 1.00 0.00 H +HETATM 60 C S1P A 4 -8.470 -2.086 -5.112 1.00 0.00 C +HETATM 61 O S1P A 4 -9.528 -1.486 -4.921 1.00 0.00 O +HETATM 62 N SEP A 5 -7.676 -2.493 -4.078 1.00 0.00 N +HETATM 63 H SEP A 5 -6.715 -2.823 -4.147 1.00 0.00 H +HETATM 64 CA SEP A 5 -8.253 -2.689 -2.752 1.00 0.00 C +HETATM 65 HA SEP A 5 -9.285 -2.866 -2.934 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.758 -4.010 -2.110 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -6.675 -3.880 -2.049 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.239 -4.074 -1.122 1.00 0.00 H +HETATM 69 OG SEP A 5 -8.111 -5.140 -2.900 1.00 0.00 O +HETATM 70 P SEP A 5 -7.772 -6.607 -2.225 1.00 0.00 P +HETATM 71 O1P SEP A 5 -6.268 -6.603 -2.179 1.00 0.00 O +HETATM 72 O2P SEP A 5 -8.425 -6.611 -0.905 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.337 -7.571 -3.229 1.00 0.00 O +HETATM 74 C SEP A 5 -8.147 -1.526 -1.704 1.00 0.00 C +HETATM 75 O SEP A 5 -9.098 -1.361 -0.936 1.00 0.00 O +HETATM 76 N T1P A 6 -7.071 -0.738 -1.544 1.00 0.00 N +HETATM 77 H T1P A 6 -6.204 -0.905 -1.949 1.00 0.00 H +HETATM 78 CA T1P A 6 -7.130 0.296 -0.498 1.00 0.00 C +HETATM 79 HA T1P A 6 -7.586 -0.150 0.333 1.00 0.00 H +HETATM 80 CB T1P A 6 -5.629 0.623 -0.173 1.00 0.00 C +HETATM 81 HB T1P A 6 -5.024 0.651 -1.100 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -5.366 2.045 0.441 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -5.575 2.768 -0.311 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.354 2.123 0.818 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -6.028 2.160 1.271 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -5.026 -0.405 0.674 1.00 0.00 O +HETATM 87 P T1P A 6 -4.196 -1.543 0.066 1.00 0.00 P +HETATM 88 O1P T1P A 6 -2.570 -1.247 0.033 1.00 0.00 O +HETATM 89 O2P T1P A 6 -4.506 -1.762 -1.363 1.00 0.00 O +HETATM 90 O3P T1P A 6 -4.227 -2.762 0.925 1.00 0.00 O +HETATM 91 H1P T1P A 6 -2.170 -1.267 -0.839 1.00 0.00 H +HETATM 92 C T1P A 6 -7.898 1.522 -0.951 1.00 0.00 C +HETATM 93 O T1P A 6 -7.680 2.147 -2.018 1.00 0.00 O +HETATM 94 N TPO A 7 -8.745 1.983 0.008 1.00 0.00 N +HETATM 95 H TPO A 7 -9.040 1.312 0.715 1.00 0.00 H +HETATM 96 CA TPO A 7 -9.406 3.346 -0.195 1.00 0.00 C +HETATM 97 HA TPO A 7 -9.311 3.459 -1.239 1.00 0.00 H +HETATM 98 CB TPO A 7 -10.942 3.611 0.226 1.00 0.00 C +HETATM 99 HB TPO A 7 -11.083 4.683 0.061 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -11.755 2.732 -0.740 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -12.825 2.979 -0.705 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -11.635 1.674 -0.607 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -11.473 3.014 -1.735 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -11.254 3.243 1.509 1.00 0.00 O +HETATM 105 P TPO A 7 -12.593 3.680 2.236 1.00 0.00 P +HETATM 106 O1P TPO A 7 -12.090 4.279 3.498 1.00 0.00 O +HETATM 107 O2P TPO A 7 -13.381 4.640 1.332 1.00 0.00 O +HETATM 108 O3P TPO A 7 -13.332 2.404 2.554 1.00 0.00 O +HETATM 109 C TPO A 7 -8.667 4.613 0.235 1.00 0.00 C +HETATM 110 O TPO A 7 -8.660 5.616 -0.429 1.00 0.00 O +HETATM 111 N Y1P A 8 -7.940 4.539 1.387 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.785 3.645 1.790 1.00 0.00 H +HETATM 113 CA Y1P A 8 -7.387 5.695 2.060 1.00 0.00 C +HETATM 114 HA Y1P A 8 -8.275 6.405 1.979 1.00 0.00 H +HETATM 115 CB Y1P A 8 -7.166 5.414 3.542 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.821 4.661 3.857 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -6.091 5.038 3.650 1.00 0.00 H +HETATM 118 CG Y1P A 8 -7.309 6.645 4.414 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -8.627 7.216 4.606 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -9.468 6.641 4.323 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -8.768 8.537 5.141 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -9.758 8.998 5.186 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.673 9.367 5.489 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.400 8.729 5.574 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -5.518 9.174 5.951 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.217 7.491 4.911 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.218 7.038 4.991 1.00 0.00 H +HETATM 128 OG Y1P A 8 -8.006 10.453 6.159 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.394 10.889 7.511 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.065 12.226 7.977 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.982 11.261 7.224 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.710 9.907 8.535 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.519 13.042 7.951 1.00 0.00 H +HETATM 134 C Y1P A 8 -6.068 6.266 1.338 1.00 0.00 C +HETATM 135 O Y1P A 8 -5.189 6.870 1.991 1.00 0.00 O +ATOM 136 N ALA A 9 -6.015 6.058 0.005 1.00 0.00 N +ATOM 137 H ALA A 9 -6.845 5.622 -0.447 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.869 6.348 -0.798 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.199 7.062 -0.318 1.00 0.00 H +ATOM 140 CB ALA A 9 -4.171 5.041 -1.142 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -4.864 4.388 -1.695 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -3.251 5.235 -1.726 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.867 4.475 -0.253 1.00 0.00 H +ATOM 144 C ALA A 9 -5.226 7.049 -2.103 1.00 0.00 C +ATOM 145 O ALA A 9 -4.348 7.156 -2.978 1.00 0.00 O +ATOM 146 N ALA A 10 -6.421 7.593 -2.256 1.00 0.00 N +ATOM 147 H ALA A 10 -7.074 7.446 -1.494 1.00 0.00 H +ATOM 148 CA ALA A 10 -6.854 8.166 -3.561 1.00 0.00 C +ATOM 149 HA ALA A 10 -5.938 8.496 -4.070 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.505 6.967 -4.243 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.424 6.762 -3.688 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -7.820 7.203 -5.198 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -6.873 6.097 -4.109 1.00 0.00 H +ATOM 154 C ALA A 10 -7.714 9.437 -3.399 1.00 0.00 C +ATOM 155 O ALA A 10 -7.643 10.139 -2.334 1.00 0.00 O +ATOM 156 OXT ALA A 10 -8.265 9.811 -4.478 1.00 0.00 O TER 157 ALA A 10 -ATOM 158 N ALA B 1 4.166 3.748 -2.049 1.00 0.00 N -ATOM 159 H ALA B 1 4.899 4.501 -2.102 1.00 0.00 H -ATOM 160 H2 ALA B 1 3.299 3.938 -2.521 1.00 0.00 H -ATOM 161 H3 ALA B 1 4.628 2.997 -2.459 1.00 0.00 H -ATOM 162 CA ALA B 1 3.692 3.379 -0.681 1.00 0.00 C -ATOM 163 HA ALA B 1 3.338 4.357 -0.262 1.00 0.00 H -ATOM 164 CB ALA B 1 2.524 2.359 -0.603 1.00 0.00 C -ATOM 165 HB1 ALA B 1 1.766 2.560 -1.375 1.00 0.00 H -ATOM 166 HB2 ALA B 1 2.903 1.332 -0.764 1.00 0.00 H -ATOM 167 HB3 ALA B 1 2.051 2.507 0.391 1.00 0.00 H -ATOM 168 C ALA B 1 4.938 3.014 0.194 1.00 0.00 C -ATOM 169 O ALA B 1 5.205 3.848 1.080 1.00 0.00 O -ATOM 170 N ALA B 2 5.740 1.997 -0.071 1.00 0.00 N -ATOM 171 H ALA B 2 5.465 1.409 -0.881 1.00 0.00 H -ATOM 172 CA ALA B 2 6.647 1.485 0.913 1.00 0.00 C -ATOM 173 HA ALA B 2 6.318 1.941 1.828 1.00 0.00 H -ATOM 174 CB ALA B 2 6.285 0.018 1.120 1.00 0.00 C -ATOM 175 HB1 ALA B 2 6.374 -0.539 0.194 1.00 0.00 H -ATOM 176 HB2 ALA B 2 6.823 -0.495 1.948 1.00 0.00 H -ATOM 177 HB3 ALA B 2 5.176 -0.102 1.385 1.00 0.00 H -ATOM 178 C ALA B 2 8.209 1.727 0.714 1.00 0.00 C -ATOM 179 O ALA B 2 8.807 2.457 1.472 1.00 0.00 O -HETATM 180 N PTR B 3 8.838 1.064 -0.279 1.00 0.00 N -HETATM 181 H PTR B 3 8.299 0.515 -0.961 1.00 0.00 H -HETATM 182 CA PTR B 3 10.346 1.054 -0.375 1.00 0.00 C -HETATM 183 HA PTR B 3 10.622 2.055 0.048 1.00 0.00 H -HETATM 184 CB PTR B 3 10.816 -0.138 0.515 1.00 0.00 C -HETATM 185 HB2 PTR B 3 10.014 -0.312 1.187 1.00 0.00 H -HETATM 186 HB3 PTR B 3 10.704 -1.080 -0.051 1.00 0.00 H -HETATM 187 CG PTR B 3 12.096 -0.022 1.289 1.00 0.00 C -HETATM 188 CD1 PTR B 3 13.341 -0.342 0.805 1.00 0.00 C -HETATM 189 HD1 PTR B 3 13.410 -0.673 -0.263 1.00 0.00 H -HETATM 190 CE1 PTR B 3 14.506 -0.238 1.563 1.00 0.00 C -HETATM 191 HE1 PTR B 3 15.478 -0.443 1.195 1.00 0.00 H -HETATM 192 CZ PTR B 3 14.477 0.251 2.902 1.00 0.00 C -HETATM 193 CE2 PTR B 3 13.286 0.945 3.271 1.00 0.00 C -HETATM 194 HE2 PTR B 3 13.296 1.621 4.041 1.00 0.00 H -HETATM 195 CD2 PTR B 3 12.114 0.812 2.447 1.00 0.00 C -HETATM 196 HD2 PTR B 3 11.242 1.409 2.561 1.00 0.00 H -HETATM 197 OH PTR B 3 15.615 0.582 3.382 1.00 0.00 O -HETATM 198 P PTR B 3 16.377 -0.268 4.486 1.00 0.00 P -HETATM 199 O1P PTR B 3 15.499 -1.375 4.922 1.00 0.00 O -HETATM 200 O2P PTR B 3 17.589 -0.767 3.767 1.00 0.00 O -HETATM 201 O3P PTR B 3 16.606 0.701 5.589 1.00 0.00 O -HETATM 202 C PTR B 3 10.967 1.090 -1.849 1.00 0.00 C -HETATM 203 O PTR B 3 12.093 1.547 -1.945 1.00 0.00 O -HETATM 204 N S1P B 4 10.164 0.874 -2.917 1.00 0.00 N -HETATM 205 H S1P B 4 9.219 0.476 -2.812 1.00 0.00 H -HETATM 206 CA S1P B 4 10.511 1.168 -4.363 1.00 0.00 C -HETATM 207 HA S1P B 4 11.194 2.064 -4.407 1.00 0.00 H -HETATM 208 CB S1P B 4 11.293 -0.055 -5.041 1.00 0.00 C -HETATM 209 HB2 S1P B 4 10.861 -1.040 -4.795 1.00 0.00 H -HETATM 210 HB3 S1P B 4 10.928 0.089 -6.053 1.00 0.00 H -HETATM 211 OG S1P B 4 12.738 -0.113 -4.996 1.00 0.00 O -HETATM 212 P S1P B 4 13.630 -0.873 -6.077 1.00 0.00 P -HETATM 213 O1P S1P B 4 13.018 -0.702 -7.533 1.00 0.00 O -HETATM 214 O2P S1P B 4 14.960 -0.310 -6.138 1.00 0.00 O -HETATM 215 O3P S1P B 4 13.581 -2.299 -5.859 1.00 0.00 O -HETATM 216 H1P S1P B 4 13.610 -0.253 -8.147 1.00 0.00 H -HETATM 217 C S1P B 4 9.354 1.710 -5.316 1.00 0.00 C -HETATM 218 O S1P B 4 9.514 1.837 -6.531 1.00 0.00 O -HETATM 219 N SEP B 5 8.231 2.047 -4.743 1.00 0.00 N -HETATM 220 H SEP B 5 8.114 1.976 -3.751 1.00 0.00 H -HETATM 221 CA SEP B 5 6.907 2.133 -5.442 1.00 0.00 C -HETATM 222 HA SEP B 5 7.221 2.361 -6.490 1.00 0.00 H -HETATM 223 CB SEP B 5 6.214 0.676 -5.655 1.00 0.00 C -HETATM 224 HB2 SEP B 5 5.444 0.739 -6.452 1.00 0.00 H -HETATM 225 HB3 SEP B 5 6.998 0.078 -6.000 1.00 0.00 H -HETATM 226 OG SEP B 5 5.783 -0.166 -4.560 1.00 0.00 O -HETATM 227 P SEP B 5 5.825 0.171 -2.975 1.00 0.00 P -HETATM 228 O1P SEP B 5 7.241 0.376 -2.654 1.00 0.00 O -HETATM 229 O2P SEP B 5 4.887 1.282 -2.723 1.00 0.00 O -HETATM 230 O3P SEP B 5 5.378 -1.103 -2.436 1.00 0.00 O -HETATM 231 C SEP B 5 5.983 3.290 -5.068 1.00 0.00 C -HETATM 232 O SEP B 5 6.084 3.935 -4.075 1.00 0.00 O -HETATM 233 N T1P B 6 5.197 3.683 -6.066 1.00 0.00 N -HETATM 234 H T1P B 6 5.114 3.077 -6.883 1.00 0.00 H -HETATM 235 CA T1P B 6 4.616 5.067 -6.301 1.00 0.00 C -HETATM 236 HA T1P B 6 4.491 5.517 -5.326 1.00 0.00 H -HETATM 237 CB T1P B 6 5.705 5.950 -6.939 1.00 0.00 C -HETATM 238 HB T1P B 6 6.565 5.978 -6.270 1.00 0.00 H -HETATM 239 CG2 T1P B 6 6.204 5.364 -8.264 1.00 0.00 C -HETATM 240 HG21 T1P B 6 6.904 5.997 -8.754 1.00 0.00 H -HETATM 241 HG22 T1P B 6 5.329 5.147 -8.941 1.00 0.00 H -HETATM 242 HG23 T1P B 6 6.596 4.382 -8.073 1.00 0.00 H -HETATM 243 OG1 T1P B 6 5.349 7.344 -7.156 1.00 0.00 O -HETATM 244 P T1P B 6 6.416 8.584 -7.132 1.00 0.00 P -HETATM 245 O1P T1P B 6 5.637 9.870 -7.739 1.00 0.00 O -HETATM 246 O2P T1P B 6 7.388 8.393 -8.190 1.00 0.00 O -HETATM 247 O3P T1P B 6 6.826 8.863 -5.709 1.00 0.00 O -HETATM 248 H1P T1P B 6 5.341 9.695 -8.640 1.00 0.00 H -HETATM 249 C T1P B 6 3.194 4.997 -6.946 1.00 0.00 C -HETATM 250 O T1P B 6 2.260 4.499 -6.295 1.00 0.00 O -HETATM 251 N TPO B 7 3.046 5.513 -8.184 1.00 0.00 N -HETATM 252 H TPO B 7 3.815 6.112 -8.567 1.00 0.00 H -HETATM 253 CA TPO B 7 1.811 5.557 -9.065 1.00 0.00 C -HETATM 254 HA TPO B 7 1.998 6.249 -9.879 1.00 0.00 H -HETATM 255 CB TPO B 7 1.504 4.207 -9.837 1.00 0.00 C -HETATM 256 HB TPO B 7 2.385 3.612 -9.909 1.00 0.00 H -HETATM 257 CG2 TPO B 7 0.467 3.290 -9.072 1.00 0.00 C -HETATM 258 HG21 TPO B 7 0.793 3.309 -8.071 1.00 0.00 H -HETATM 259 HG22 TPO B 7 0.288 2.365 -9.534 1.00 0.00 H -HETATM 260 HG23 TPO B 7 -0.491 3.752 -9.035 1.00 0.00 H -HETATM 261 OG1 TPO B 7 1.040 4.105 -11.242 1.00 0.00 O -HETATM 262 P TPO B 7 1.818 4.639 -12.487 1.00 0.00 P -HETATM 263 O1P TPO B 7 2.159 3.356 -13.139 1.00 0.00 O -HETATM 264 O2P TPO B 7 0.722 5.424 -13.213 1.00 0.00 O -HETATM 265 O3P TPO B 7 2.987 5.341 -12.001 1.00 0.00 O -HETATM 266 C TPO B 7 0.539 6.246 -8.572 1.00 0.00 C -HETATM 267 O TPO B 7 0.063 7.133 -9.203 1.00 0.00 O -HETATM 268 N Y1P B 8 0.060 5.947 -7.337 1.00 0.00 N -HETATM 269 H Y1P B 8 0.619 5.252 -6.837 1.00 0.00 H -HETATM 270 CA Y1P B 8 -1.301 6.254 -6.845 1.00 0.00 C -HETATM 271 HA Y1P B 8 -1.334 7.350 -6.950 1.00 0.00 H -HETATM 272 CB Y1P B 8 -2.409 5.597 -7.719 1.00 0.00 C -HETATM 273 HB2 Y1P B 8 -2.096 5.479 -8.759 1.00 0.00 H -HETATM 274 HB3 Y1P B 8 -2.645 4.594 -7.392 1.00 0.00 H -HETATM 275 CG Y1P B 8 -3.769 6.363 -7.796 1.00 0.00 C -HETATM 276 CD1 Y1P B 8 -3.843 7.461 -8.673 1.00 0.00 C -HETATM 277 HD1 Y1P B 8 -3.002 7.645 -9.384 1.00 0.00 H -HETATM 278 CE1 Y1P B 8 -4.975 8.309 -8.604 1.00 0.00 C -HETATM 279 HE1 Y1P B 8 -5.092 9.174 -9.176 1.00 0.00 H -HETATM 280 CZ Y1P B 8 -6.005 8.120 -7.639 1.00 0.00 C -HETATM 281 CE2 Y1P B 8 -5.939 6.971 -6.819 1.00 0.00 C -HETATM 282 HE2 Y1P B 8 -6.621 6.801 -6.083 1.00 0.00 H -HETATM 283 CD2 Y1P B 8 -4.772 6.158 -6.782 1.00 0.00 C -HETATM 284 HD2 Y1P B 8 -4.707 5.370 -6.067 1.00 0.00 H -HETATM 285 OG Y1P B 8 -7.145 8.878 -7.571 1.00 0.00 O -HETATM 286 P Y1P B 8 -8.014 9.228 -8.909 1.00 0.00 P -HETATM 287 O1P Y1P B 8 -9.421 9.785 -8.438 1.00 0.00 O -HETATM 288 O2P Y1P B 8 -8.294 7.983 -9.665 1.00 0.00 O -HETATM 289 O3P Y1P B 8 -7.370 10.302 -9.679 1.00 0.00 O -HETATM 290 H1P Y1P B 8 -9.901 9.126 -7.916 1.00 0.00 H -HETATM 291 C Y1P B 8 -1.529 6.056 -5.277 1.00 0.00 C -HETATM 292 O Y1P B 8 -2.628 6.174 -4.688 1.00 0.00 O -ATOM 293 N ALA B 9 -0.437 5.695 -4.596 1.00 0.00 N -ATOM 294 H ALA B 9 0.429 5.861 -5.104 1.00 0.00 H -ATOM 295 CA ALA B 9 -0.418 5.421 -3.139 1.00 0.00 C -ATOM 296 HA ALA B 9 -1.410 5.703 -2.737 1.00 0.00 H -ATOM 297 CB ALA B 9 -0.430 3.940 -2.847 1.00 0.00 C -ATOM 298 HB1 ALA B 9 0.511 3.471 -2.962 1.00 0.00 H -ATOM 299 HB2 ALA B 9 -0.749 3.824 -1.814 1.00 0.00 H -ATOM 300 HB3 ALA B 9 -1.206 3.490 -3.454 1.00 0.00 H -ATOM 301 C ALA B 9 0.664 6.276 -2.448 1.00 0.00 C -ATOM 302 O ALA B 9 1.688 5.710 -1.928 1.00 0.00 O -ATOM 303 N ALA B 10 0.484 7.597 -2.495 1.00 0.00 N -ATOM 304 H ALA B 10 -0.394 7.925 -2.862 1.00 0.00 H -ATOM 305 CA ALA B 10 1.107 8.547 -1.558 1.00 0.00 C -ATOM 306 HA ALA B 10 1.309 8.143 -0.544 1.00 0.00 H -ATOM 307 CB ALA B 10 2.494 8.855 -2.199 1.00 0.00 C -ATOM 308 HB1 ALA B 10 2.247 9.047 -3.318 1.00 0.00 H -ATOM 309 HB2 ALA B 10 2.954 9.769 -1.806 1.00 0.00 H -ATOM 310 HB3 ALA B 10 3.135 7.999 -2.066 1.00 0.00 H -ATOM 311 C ALA B 10 0.276 9.815 -1.348 1.00 0.00 C -ATOM 312 O ALA B 10 -0.870 9.964 -1.844 1.00 0.00 O -ATOM 313 OXT ALA B 10 0.872 10.751 -0.735 1.00 0.00 O +ATOM 158 N ALA B 1 -0.158 -1.947 1.955 1.00 0.00 N +ATOM 159 H ALA B 1 0.791 -2.300 1.998 1.00 0.00 H +ATOM 160 H2 ALA B 1 -0.085 -1.088 2.519 1.00 0.00 H +ATOM 161 H3 ALA B 1 -0.399 -1.766 0.972 1.00 0.00 H +ATOM 162 CA ALA B 1 -1.174 -2.798 2.544 1.00 0.00 C +ATOM 163 HA ALA B 1 -2.181 -2.263 2.431 1.00 0.00 H +ATOM 164 CB ALA B 1 -1.227 -4.211 2.016 1.00 0.00 C +ATOM 165 HB1 ALA B 1 -0.267 -4.759 2.168 1.00 0.00 H +ATOM 166 HB2 ALA B 1 -1.851 -4.885 2.585 1.00 0.00 H +ATOM 167 HB3 ALA B 1 -1.557 -4.096 0.999 1.00 0.00 H +ATOM 168 C ALA B 1 -1.075 -2.791 4.067 1.00 0.00 C +ATOM 169 O ALA B 1 -2.105 -2.508 4.695 1.00 0.00 O +ATOM 170 N ALA B 2 0.087 -3.134 4.671 1.00 0.00 N +ATOM 171 H ALA B 2 0.865 -3.420 4.029 1.00 0.00 H +ATOM 172 CA ALA B 2 0.128 -3.620 6.082 1.00 0.00 C +ATOM 173 HA ALA B 2 -0.675 -3.035 6.713 1.00 0.00 H +ATOM 174 CB ALA B 2 -0.255 -5.079 6.141 1.00 0.00 C +ATOM 175 HB1 ALA B 2 0.459 -5.676 5.551 1.00 0.00 H +ATOM 176 HB2 ALA B 2 -0.326 -5.356 7.166 1.00 0.00 H +ATOM 177 HB3 ALA B 2 -1.219 -5.237 5.686 1.00 0.00 H +ATOM 178 C ALA B 2 1.565 -3.425 6.703 1.00 0.00 C +ATOM 179 O ALA B 2 1.553 -2.465 7.475 1.00 0.00 O +HETATM 180 N PTR B 3 2.566 -4.305 6.412 1.00 0.00 N +HETATM 181 H PTR B 3 2.367 -4.987 5.678 1.00 0.00 H +HETATM 182 CA PTR B 3 4.008 -4.190 6.999 1.00 0.00 C +HETATM 183 HA PTR B 3 4.394 -3.197 6.681 1.00 0.00 H +HETATM 184 CB PTR B 3 3.979 -4.123 8.569 1.00 0.00 C +HETATM 185 HB2 PTR B 3 5.032 -4.142 8.971 1.00 0.00 H +HETATM 186 HB3 PTR B 3 3.479 -3.200 8.843 1.00 0.00 H +HETATM 187 CG PTR B 3 3.218 -5.191 9.379 1.00 0.00 C +HETATM 188 CD1 PTR B 3 2.031 -4.780 10.068 1.00 0.00 C +HETATM 189 HD1 PTR B 3 1.460 -3.998 9.599 1.00 0.00 H +HETATM 190 CE1 PTR B 3 1.740 -5.270 11.349 1.00 0.00 C +HETATM 191 HE1 PTR B 3 0.806 -5.063 11.775 1.00 0.00 H +HETATM 192 CZ PTR B 3 2.421 -6.410 11.867 1.00 0.00 C +HETATM 193 CE2 PTR B 3 3.342 -6.991 10.935 1.00 0.00 C +HETATM 194 HE2 PTR B 3 3.696 -7.957 11.201 1.00 0.00 H +HETATM 195 CD2 PTR B 3 3.865 -6.311 9.794 1.00 0.00 C +HETATM 196 HD2 PTR B 3 4.703 -6.614 9.157 1.00 0.00 H +HETATM 197 OH PTR B 3 1.688 -7.202 12.655 1.00 0.00 O +HETATM 198 P PTR B 3 1.886 -7.332 14.219 1.00 0.00 P +HETATM 199 O1P PTR B 3 0.642 -6.967 14.896 1.00 0.00 O +HETATM 200 O2P PTR B 3 2.303 -8.716 14.456 1.00 0.00 O +HETATM 201 O3P PTR B 3 2.963 -6.366 14.612 1.00 0.00 O +HETATM 202 C PTR B 3 5.091 -5.223 6.485 1.00 0.00 C +HETATM 203 O PTR B 3 6.106 -5.389 7.227 1.00 0.00 O +HETATM 204 N S1P B 4 4.958 -5.774 5.254 1.00 0.00 N +HETATM 205 H S1P B 4 4.178 -5.405 4.685 1.00 0.00 H +HETATM 206 CA S1P B 4 6.045 -6.560 4.578 1.00 0.00 C +HETATM 207 HA S1P B 4 6.863 -6.559 5.327 1.00 0.00 H +HETATM 208 CB S1P B 4 5.699 -8.093 4.248 1.00 0.00 C +HETATM 209 HB2 S1P B 4 4.596 -8.246 3.880 1.00 0.00 H +HETATM 210 HB3 S1P B 4 6.365 -8.377 3.389 1.00 0.00 H +HETATM 211 OG S1P B 4 6.055 -9.032 5.370 1.00 0.00 O +HETATM 212 P S1P B 4 5.940 -10.679 5.191 1.00 0.00 P +HETATM 213 O1P S1P B 4 4.461 -11.187 5.156 1.00 0.00 O +HETATM 214 O2P S1P B 4 6.516 -10.984 3.885 1.00 0.00 O +HETATM 215 O3P S1P B 4 6.517 -11.422 6.320 1.00 0.00 O +HETATM 216 H1P S1P B 4 3.950 -10.676 4.546 1.00 0.00 H +HETATM 217 C S1P B 4 6.741 -5.776 3.344 1.00 0.00 C +HETATM 218 O S1P B 4 7.383 -6.440 2.486 1.00 0.00 O +HETATM 219 N SEP B 5 6.555 -4.481 3.186 1.00 0.00 N +HETATM 220 H SEP B 5 6.054 -4.068 3.985 1.00 0.00 H +HETATM 221 CA SEP B 5 6.416 -3.624 1.899 1.00 0.00 C +HETATM 222 HA SEP B 5 6.346 -4.311 1.088 1.00 0.00 H +HETATM 223 CB SEP B 5 4.952 -3.037 1.972 1.00 0.00 C +HETATM 224 HB2 SEP B 5 4.887 -2.151 2.570 1.00 0.00 H +HETATM 225 HB3 SEP B 5 4.853 -2.748 0.964 1.00 0.00 H +HETATM 226 OG SEP B 5 4.036 -4.034 2.262 1.00 0.00 O +HETATM 227 P SEP B 5 2.497 -3.806 2.529 1.00 0.00 P +HETATM 228 O1P SEP B 5 2.152 -4.927 3.417 1.00 0.00 O +HETATM 229 O2P SEP B 5 2.360 -2.513 3.223 1.00 0.00 O +HETATM 230 O3P SEP B 5 1.900 -3.735 1.212 1.00 0.00 O +HETATM 231 C SEP B 5 7.486 -2.556 1.615 1.00 0.00 C +HETATM 232 O SEP B 5 7.650 -2.207 0.432 1.00 0.00 O +HETATM 233 N T1P B 6 8.262 -2.082 2.590 1.00 0.00 N +HETATM 234 H T1P B 6 8.122 -2.677 3.440 1.00 0.00 H +HETATM 235 CA T1P B 6 9.498 -1.287 2.668 1.00 0.00 C +HETATM 236 HA T1P B 6 9.433 -0.848 3.670 1.00 0.00 H +HETATM 237 CB T1P B 6 10.758 -2.208 2.882 1.00 0.00 C +HETATM 238 HB T1P B 6 10.286 -3.168 2.554 1.00 0.00 H +HETATM 239 CG2 T1P B 6 11.931 -1.884 1.885 1.00 0.00 C +HETATM 240 HG21 T1P B 6 12.662 -2.702 1.866 1.00 0.00 H +HETATM 241 HG22 T1P B 6 12.429 -0.931 2.163 1.00 0.00 H +HETATM 242 HG23 T1P B 6 11.494 -1.741 0.918 1.00 0.00 H +HETATM 243 OG1 T1P B 6 11.241 -2.338 4.236 1.00 0.00 O +HETATM 244 P T1P B 6 12.709 -2.968 4.652 1.00 0.00 P +HETATM 245 O1P T1P B 6 12.592 -3.648 6.133 1.00 0.00 O +HETATM 246 O2P T1P B 6 13.827 -1.976 4.656 1.00 0.00 O +HETATM 247 O3P T1P B 6 12.860 -4.161 3.812 1.00 0.00 O +HETATM 248 H1P T1P B 6 12.222 -3.103 6.786 1.00 0.00 H +HETATM 249 C T1P B 6 9.756 -0.045 1.625 1.00 0.00 C +HETATM 250 O T1P B 6 10.064 1.055 2.141 1.00 0.00 O +HETATM 251 N TPO B 7 9.476 -0.037 0.297 1.00 0.00 N +HETATM 252 H TPO B 7 9.026 -0.929 -0.105 1.00 0.00 H +HETATM 253 CA TPO B 7 9.885 1.088 -0.637 1.00 0.00 C +HETATM 254 HA TPO B 7 10.837 1.405 -0.208 1.00 0.00 H +HETATM 255 CB TPO B 7 10.466 0.557 -1.990 1.00 0.00 C +HETATM 256 HB TPO B 7 10.793 -0.446 -1.779 1.00 0.00 H +HETATM 257 CG2 TPO B 7 9.290 0.400 -2.946 1.00 0.00 C +HETATM 258 HG21 TPO B 7 9.596 -0.488 -3.510 1.00 0.00 H +HETATM 259 HG22 TPO B 7 9.292 1.245 -3.620 1.00 0.00 H +HETATM 260 HG23 TPO B 7 8.270 0.305 -2.512 1.00 0.00 H +HETATM 261 OG1 TPO B 7 11.606 1.331 -2.387 1.00 0.00 O +HETATM 262 P TPO B 7 12.584 0.786 -3.593 1.00 0.00 P +HETATM 263 O1P TPO B 7 12.167 -0.630 -3.783 1.00 0.00 O +HETATM 264 O2P TPO B 7 12.261 1.739 -4.667 1.00 0.00 O +HETATM 265 O3P TPO B 7 13.931 0.928 -3.080 1.00 0.00 O +HETATM 266 C TPO B 7 9.039 2.378 -0.676 1.00 0.00 C +HETATM 267 O TPO B 7 9.263 3.288 -1.452 1.00 0.00 O +HETATM 268 N Y1P B 8 8.184 2.491 0.310 1.00 0.00 N +HETATM 269 H Y1P B 8 8.230 1.703 0.859 1.00 0.00 H +HETATM 270 CA Y1P B 8 7.436 3.675 0.741 1.00 0.00 C +HETATM 271 HA Y1P B 8 6.656 3.332 1.407 1.00 0.00 H +HETATM 272 CB Y1P B 8 8.387 4.504 1.617 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 8.728 3.673 2.218 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 9.307 4.836 1.122 1.00 0.00 H +HETATM 275 CG Y1P B 8 7.786 5.599 2.549 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 7.502 6.907 2.049 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 7.177 7.056 1.040 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 7.620 8.090 2.825 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 7.391 8.992 2.295 1.00 0.00 H +HETATM 280 CZ Y1P B 8 7.965 8.102 4.186 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 8.369 6.794 4.626 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 8.719 6.712 5.618 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 8.175 5.593 3.874 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 8.620 4.667 4.282 1.00 0.00 H +HETATM 285 OG Y1P B 8 8.209 9.274 4.677 1.00 0.00 O +HETATM 286 P Y1P B 8 9.561 9.589 5.520 1.00 0.00 P +HETATM 287 O1P Y1P B 8 9.528 11.271 5.804 1.00 0.00 O +HETATM 288 O2P Y1P B 8 10.791 9.459 4.757 1.00 0.00 O +HETATM 289 O3P Y1P B 8 9.405 8.984 6.823 1.00 0.00 O +HETATM 290 H1P Y1P B 8 10.124 11.812 5.201 1.00 0.00 H +HETATM 291 C Y1P B 8 6.657 4.447 -0.348 1.00 0.00 C +HETATM 292 O Y1P B 8 5.443 4.484 -0.348 1.00 0.00 O +ATOM 293 N ALA B 9 7.266 5.195 -1.309 1.00 0.00 N +ATOM 294 H ALA B 9 8.279 5.046 -1.466 1.00 0.00 H +ATOM 295 CA ALA B 9 6.474 6.025 -2.242 1.00 0.00 C +ATOM 296 HA ALA B 9 5.669 5.465 -2.579 1.00 0.00 H +ATOM 297 CB ALA B 9 5.853 7.296 -1.612 1.00 0.00 C +ATOM 298 HB1 ALA B 9 6.651 7.909 -1.169 1.00 0.00 H +ATOM 299 HB2 ALA B 9 5.180 7.843 -2.307 1.00 0.00 H +ATOM 300 HB3 ALA B 9 5.236 6.890 -0.773 1.00 0.00 H +ATOM 301 C ALA B 9 7.342 6.491 -3.508 1.00 0.00 C +ATOM 302 O ALA B 9 8.541 6.669 -3.353 1.00 0.00 O +ATOM 303 N ALA B 10 6.666 6.769 -4.676 1.00 0.00 N +ATOM 304 H ALA B 10 5.619 6.734 -4.702 1.00 0.00 H +ATOM 305 CA ALA B 10 7.349 6.771 -5.966 1.00 0.00 C +ATOM 306 HA ALA B 10 8.462 6.752 -5.857 1.00 0.00 H +ATOM 307 CB ALA B 10 7.069 5.394 -6.540 1.00 0.00 C +ATOM 308 HB1 ALA B 10 6.005 5.329 -6.824 1.00 0.00 H +ATOM 309 HB2 ALA B 10 7.691 5.203 -7.454 1.00 0.00 H +ATOM 310 HB3 ALA B 10 7.304 4.705 -5.733 1.00 0.00 H +ATOM 311 C ALA B 10 6.993 7.977 -6.880 1.00 0.00 C +ATOM 312 O ALA B 10 5.871 8.522 -6.777 1.00 0.00 O +ATOM 313 OXT ALA B 10 7.861 8.461 -7.651 1.00 0.00 O TER 314 ALA B 10 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -3.732 -7.291 5.137 1.00 0.00 N -ATOM 2 H ALA A 1 -3.698 -6.730 5.920 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.441 -8.052 5.190 1.00 0.00 H -ATOM 4 H3 ALA A 1 -4.053 -6.645 4.395 1.00 0.00 H -ATOM 5 CA ALA A 1 -2.402 -7.760 4.746 1.00 0.00 C -ATOM 6 HA ALA A 1 -1.702 -7.106 5.136 1.00 0.00 H -ATOM 7 CB ALA A 1 -2.110 -9.100 5.359 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -2.673 -9.851 4.846 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -1.055 -9.233 5.256 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -2.374 -9.085 6.430 1.00 0.00 H -ATOM 11 C ALA A 1 -2.293 -7.817 3.221 1.00 0.00 C -ATOM 12 O ALA A 1 -2.009 -8.894 2.719 1.00 0.00 O -ATOM 13 N ALA A 2 -2.649 -6.689 2.516 1.00 0.00 N -ATOM 14 H ALA A 2 -3.007 -5.903 3.007 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.355 -6.301 1.142 1.00 0.00 C -ATOM 16 HA ALA A 2 -2.911 -5.342 0.970 1.00 0.00 H -ATOM 17 CB ALA A 2 -0.906 -5.873 1.013 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.249 -6.755 0.933 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.746 -5.266 0.127 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.517 -5.245 1.832 1.00 0.00 H -ATOM 21 C ALA A 2 -2.895 -7.105 -0.050 1.00 0.00 C -ATOM 22 O ALA A 2 -2.769 -6.635 -1.146 1.00 0.00 O -HETATM 23 N PTR A 3 -3.398 -8.329 0.157 1.00 0.00 N -HETATM 24 H PTR A 3 -3.210 -8.937 0.953 1.00 0.00 H -HETATM 25 CA PTR A 3 -4.204 -8.941 -0.969 1.00 0.00 C -HETATM 26 HA PTR A 3 -3.658 -8.808 -1.893 1.00 0.00 H -HETATM 27 CB PTR A 3 -4.238 -10.477 -0.620 1.00 0.00 C -HETATM 28 HB2 PTR A 3 -4.484 -10.607 0.429 1.00 0.00 H -HETATM 29 HB3 PTR A 3 -4.984 -10.968 -1.248 1.00 0.00 H -HETATM 30 CG PTR A 3 -3.069 -11.417 -0.996 1.00 0.00 C -HETATM 31 CD1 PTR A 3 -2.882 -11.759 -2.343 1.00 0.00 C -HETATM 32 HD1 PTR A 3 -3.106 -11.047 -3.120 1.00 0.00 H -HETATM 33 CE1 PTR A 3 -2.284 -13.062 -2.661 1.00 0.00 C -HETATM 34 HE1 PTR A 3 -2.240 -13.399 -3.620 1.00 0.00 H -HETATM 35 CZ PTR A 3 -1.809 -13.939 -1.679 1.00 0.00 C -HETATM 36 CE2 PTR A 3 -1.736 -13.469 -0.344 1.00 0.00 C -HETATM 37 HE2 PTR A 3 -1.175 -14.014 0.429 1.00 0.00 H -HETATM 38 CD2 PTR A 3 -2.420 -12.197 -0.076 1.00 0.00 C -HETATM 39 HD2 PTR A 3 -2.224 -11.733 0.918 1.00 0.00 H -HETATM 40 OH PTR A 3 -0.874 -14.751 -2.082 1.00 0.00 O -HETATM 41 P PTR A 3 -1.139 -16.248 -2.520 1.00 0.00 P -HETATM 42 O1P PTR A 3 -2.481 -16.512 -2.101 1.00 0.00 O -HETATM 43 O2P PTR A 3 -1.012 -16.279 -3.969 1.00 0.00 O -HETATM 44 O3P PTR A 3 -0.026 -16.980 -1.856 1.00 0.00 O -HETATM 45 C PTR A 3 -5.614 -8.157 -1.207 1.00 0.00 C -HETATM 46 O PTR A 3 -5.983 -7.792 -2.332 1.00 0.00 O -HETATM 47 N S1P A 4 -6.374 -7.779 -0.129 1.00 0.00 N -HETATM 48 H S1P A 4 -6.041 -7.998 0.755 1.00 0.00 H -HETATM 49 CA S1P A 4 -7.639 -7.085 -0.163 1.00 0.00 C -HETATM 50 HA S1P A 4 -7.573 -6.357 -0.998 1.00 0.00 H -HETATM 51 CB S1P A 4 -8.872 -8.023 -0.482 1.00 0.00 C -HETATM 52 HB2 S1P A 4 -8.762 -8.962 0.044 1.00 0.00 H -HETATM 53 HB3 S1P A 4 -9.704 -7.518 -0.054 1.00 0.00 H -HETATM 54 OG S1P A 4 -9.210 -8.206 -1.876 1.00 0.00 O -HETATM 55 P S1P A 4 -10.542 -9.073 -2.307 1.00 0.00 P -HETATM 56 O1P S1P A 4 -10.259 -10.684 -2.207 1.00 0.00 O -HETATM 57 O2P S1P A 4 -11.485 -8.878 -1.182 1.00 0.00 O -HETATM 58 O3P S1P A 4 -11.131 -8.808 -3.672 1.00 0.00 O -HETATM 59 H1P S1P A 4 -9.974 -10.882 -1.334 1.00 0.00 H -HETATM 60 C S1P A 4 -7.938 -6.219 1.118 1.00 0.00 C -HETATM 61 O S1P A 4 -9.054 -5.812 1.313 1.00 0.00 O -HETATM 62 N SEP A 5 -6.977 -6.054 2.024 1.00 0.00 N -HETATM 63 H SEP A 5 -6.055 -6.379 1.747 1.00 0.00 H -HETATM 64 CA SEP A 5 -7.167 -5.620 3.391 1.00 0.00 C -HETATM 65 HA SEP A 5 -7.971 -4.957 3.473 1.00 0.00 H -HETATM 66 CB SEP A 5 -7.511 -6.790 4.388 1.00 0.00 C -HETATM 67 HB2 SEP A 5 -7.645 -6.443 5.467 1.00 0.00 H -HETATM 68 HB3 SEP A 5 -8.556 -7.199 4.178 1.00 0.00 H -HETATM 69 OG SEP A 5 -6.528 -7.839 4.418 1.00 0.00 O -HETATM 70 P SEP A 5 -6.689 -9.129 5.391 1.00 0.00 P -HETATM 71 O1P SEP A 5 -5.469 -9.919 5.082 1.00 0.00 O -HETATM 72 O2P SEP A 5 -6.605 -8.455 6.698 1.00 0.00 O -HETATM 73 O3P SEP A 5 -8.029 -9.677 5.076 1.00 0.00 O -HETATM 74 C SEP A 5 -6.004 -4.840 4.059 1.00 0.00 C -HETATM 75 O SEP A 5 -4.898 -5.264 3.912 1.00 0.00 O -HETATM 76 N T1P A 6 -6.160 -3.698 4.737 1.00 0.00 N -HETATM 77 H T1P A 6 -7.148 -3.357 4.840 1.00 0.00 H -HETATM 78 CA T1P A 6 -5.211 -3.152 5.646 1.00 0.00 C -HETATM 79 HA T1P A 6 -4.948 -3.970 6.274 1.00 0.00 H -HETATM 80 CB T1P A 6 -3.904 -2.670 4.932 1.00 0.00 C -HETATM 81 HB T1P A 6 -3.783 -3.403 4.141 1.00 0.00 H -HETATM 82 CG2 T1P A 6 -3.909 -1.289 4.273 1.00 0.00 C -HETATM 83 HG21 T1P A 6 -3.021 -1.173 3.689 1.00 0.00 H -HETATM 84 HG22 T1P A 6 -3.903 -0.525 4.984 1.00 0.00 H -HETATM 85 HG23 T1P A 6 -4.804 -1.170 3.643 1.00 0.00 H -HETATM 86 OG1 T1P A 6 -2.803 -2.834 5.856 1.00 0.00 O -HETATM 87 P T1P A 6 -2.043 -4.250 5.970 1.00 0.00 P -HETATM 88 O1P T1P A 6 -0.712 -4.008 6.834 1.00 0.00 O -HETATM 89 O2P T1P A 6 -1.622 -4.698 4.623 1.00 0.00 O -HETATM 90 O3P T1P A 6 -2.913 -5.196 6.760 1.00 0.00 O -HETATM 91 H1P T1P A 6 -0.128 -3.333 6.462 1.00 0.00 H -HETATM 92 C T1P A 6 -5.891 -2.017 6.487 1.00 0.00 C -HETATM 93 O T1P A 6 -5.839 -2.059 7.658 1.00 0.00 O -HETATM 94 N TPO A 7 -6.679 -1.129 5.792 1.00 0.00 N -HETATM 95 H TPO A 7 -6.424 -1.036 4.831 1.00 0.00 H -HETATM 96 CA TPO A 7 -7.306 0.135 6.260 1.00 0.00 C -HETATM 97 HA TPO A 7 -7.729 0.357 5.255 1.00 0.00 H -HETATM 98 CB TPO A 7 -8.460 0.076 7.280 1.00 0.00 C -HETATM 99 HB TPO A 7 -8.845 -0.950 7.271 1.00 0.00 H -HETATM 100 CG2 TPO A 7 -7.999 0.461 8.713 1.00 0.00 C -HETATM 101 HG21 TPO A 7 -8.827 0.312 9.457 1.00 0.00 H -HETATM 102 HG22 TPO A 7 -7.578 1.439 8.833 1.00 0.00 H -HETATM 103 HG23 TPO A 7 -7.164 -0.146 8.991 1.00 0.00 H -HETATM 104 OG1 TPO A 7 -9.502 0.996 6.918 1.00 0.00 O -HETATM 105 P TPO A 7 -10.938 1.074 7.689 1.00 0.00 P -HETATM 106 O1P TPO A 7 -11.205 -0.275 8.299 1.00 0.00 O -HETATM 107 O2P TPO A 7 -10.828 2.190 8.672 1.00 0.00 O -HETATM 108 O3P TPO A 7 -11.853 1.418 6.554 1.00 0.00 O -HETATM 109 C TPO A 7 -6.307 1.261 6.571 1.00 0.00 C -HETATM 110 O TPO A 7 -5.146 0.960 6.816 1.00 0.00 O -HETATM 111 N Y1P A 8 -6.790 2.502 6.336 1.00 0.00 N -HETATM 112 H Y1P A 8 -7.782 2.587 6.165 1.00 0.00 H -HETATM 113 CA Y1P A 8 -6.056 3.742 6.541 1.00 0.00 C -HETATM 114 HA Y1P A 8 -6.063 4.232 5.533 1.00 0.00 H -HETATM 115 CB Y1P A 8 -6.862 4.545 7.612 1.00 0.00 C -HETATM 116 HB2 Y1P A 8 -7.941 4.680 7.356 1.00 0.00 H -HETATM 117 HB3 Y1P A 8 -6.741 3.951 8.522 1.00 0.00 H -HETATM 118 CG Y1P A 8 -6.348 5.922 7.954 1.00 0.00 C -HETATM 119 CD1 Y1P A 8 -6.224 6.322 9.265 1.00 0.00 C -HETATM 120 HD1 Y1P A 8 -5.785 5.690 9.960 1.00 0.00 H -HETATM 121 CE1 Y1P A 8 -6.545 7.681 9.651 1.00 0.00 C -HETATM 122 HE1 Y1P A 8 -6.515 7.953 10.689 1.00 0.00 H -HETATM 123 CZ Y1P A 8 -7.047 8.591 8.677 1.00 0.00 C -HETATM 124 CE2 Y1P A 8 -6.777 8.238 7.387 1.00 0.00 C -HETATM 125 HE2 Y1P A 8 -6.929 8.949 6.608 1.00 0.00 H -HETATM 126 CD2 Y1P A 8 -6.359 6.960 7.018 1.00 0.00 C -HETATM 127 HD2 Y1P A 8 -5.962 6.727 6.014 1.00 0.00 H -HETATM 128 OG Y1P A 8 -7.385 9.859 8.873 1.00 0.00 O -HETATM 129 P Y1P A 8 -6.927 10.835 10.057 1.00 0.00 P -HETATM 130 O1P Y1P A 8 -7.510 12.288 9.675 1.00 0.00 O -HETATM 131 O2P Y1P A 8 -5.470 11.052 10.036 1.00 0.00 O -HETATM 132 O3P Y1P A 8 -7.611 10.555 11.325 1.00 0.00 O -HETATM 133 H1P Y1P A 8 -7.239 12.610 8.790 1.00 0.00 H -HETATM 134 C Y1P A 8 -4.545 3.747 6.926 1.00 0.00 C -HETATM 135 O Y1P A 8 -3.779 4.326 6.140 1.00 0.00 O -ATOM 136 N ALA A 9 -4.095 3.382 8.168 1.00 0.00 N -ATOM 137 H ALA A 9 -4.730 2.922 8.806 1.00 0.00 H -ATOM 138 CA ALA A 9 -2.693 3.473 8.682 1.00 0.00 C -ATOM 139 HA ALA A 9 -2.082 3.029 7.822 1.00 0.00 H -ATOM 140 CB ALA A 9 -2.209 4.944 8.881 1.00 0.00 C -ATOM 141 HB1 ALA A 9 -2.644 5.280 9.832 1.00 0.00 H -ATOM 142 HB2 ALA A 9 -1.140 4.953 8.854 1.00 0.00 H -ATOM 143 HB3 ALA A 9 -2.585 5.651 8.162 1.00 0.00 H -ATOM 144 C ALA A 9 -2.346 2.676 9.980 1.00 0.00 C -ATOM 145 O ALA A 9 -3.268 2.061 10.623 1.00 0.00 O -ATOM 146 N ALA A 10 -1.060 2.764 10.410 1.00 0.00 N -ATOM 147 H ALA A 10 -0.442 3.391 9.998 1.00 0.00 H -ATOM 148 CA ALA A 10 -0.526 1.900 11.511 1.00 0.00 C -ATOM 149 HA ALA A 10 -1.348 1.316 11.945 1.00 0.00 H -ATOM 150 CB ALA A 10 0.356 0.835 10.760 1.00 0.00 C -ATOM 151 HB1 ALA A 10 1.281 1.222 10.519 1.00 0.00 H -ATOM 152 HB2 ALA A 10 0.560 -0.014 11.403 1.00 0.00 H -ATOM 153 HB3 ALA A 10 -0.244 0.556 9.826 1.00 0.00 H -ATOM 154 C ALA A 10 0.074 2.617 12.780 1.00 0.00 C -ATOM 155 O ALA A 10 0.320 3.842 12.785 1.00 0.00 O -ATOM 156 OXT ALA A 10 0.329 1.924 13.779 1.00 0.00 O +ATOM 1 N ALA A 1 -4.605 -4.358 -1.265 1.00 0.00 N +ATOM 2 H ALA A 1 -4.420 -4.432 -0.287 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.223 -5.033 -1.685 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.108 -3.468 -1.377 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.377 -4.108 -2.064 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.813 -3.410 -1.581 1.00 0.00 H +ATOM 7 CB ALA A 1 -2.502 -5.353 -2.123 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -3.066 -6.086 -2.595 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -1.546 -5.086 -2.673 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -2.201 -5.609 -1.103 1.00 0.00 H +ATOM 11 C ALA A 1 -3.633 -3.504 -3.410 1.00 0.00 C +ATOM 12 O ALA A 1 -4.686 -3.839 -4.040 1.00 0.00 O +ATOM 13 N ALA A 2 -2.780 -2.583 -3.924 1.00 0.00 N +ATOM 14 H ALA A 2 -2.011 -2.378 -3.248 1.00 0.00 H +ATOM 15 CA ALA A 2 -3.103 -1.521 -4.775 1.00 0.00 C +ATOM 16 HA ALA A 2 -4.113 -1.148 -4.477 1.00 0.00 H +ATOM 17 CB ALA A 2 -2.285 -0.297 -4.491 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -1.239 -0.591 -4.573 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.479 0.431 -5.282 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -2.458 0.149 -3.527 1.00 0.00 H +ATOM 21 C ALA A 2 -2.978 -1.970 -6.264 1.00 0.00 C +ATOM 22 O ALA A 2 -2.290 -1.365 -7.124 1.00 0.00 O +HETATM 23 N PTR A 3 -3.668 -3.022 -6.647 1.00 0.00 N +HETATM 24 H PTR A 3 -4.039 -3.632 -5.945 1.00 0.00 H +HETATM 25 CA PTR A 3 -4.350 -3.128 -7.943 1.00 0.00 C +HETATM 26 HA PTR A 3 -3.867 -2.547 -8.650 1.00 0.00 H +HETATM 27 CB PTR A 3 -4.268 -4.528 -8.437 1.00 0.00 C +HETATM 28 HB2 PTR A 3 -3.579 -5.076 -7.863 1.00 0.00 H +HETATM 29 HB3 PTR A 3 -5.304 -4.968 -8.372 1.00 0.00 H +HETATM 30 CG PTR A 3 -3.878 -4.690 -9.971 1.00 0.00 C +HETATM 31 CD1 PTR A 3 -4.787 -4.594 -11.098 1.00 0.00 C +HETATM 32 HD1 PTR A 3 -5.789 -4.295 -10.976 1.00 0.00 H +HETATM 33 CE1 PTR A 3 -4.264 -5.070 -12.338 1.00 0.00 C +HETATM 34 HE1 PTR A 3 -4.849 -5.018 -13.200 1.00 0.00 H +HETATM 35 CZ PTR A 3 -2.980 -5.607 -12.581 1.00 0.00 C +HETATM 36 CE2 PTR A 3 -2.096 -5.295 -11.536 1.00 0.00 C +HETATM 37 HE2 PTR A 3 -1.028 -5.390 -11.785 1.00 0.00 H +HETATM 38 CD2 PTR A 3 -2.528 -4.884 -10.238 1.00 0.00 C +HETATM 39 HD2 PTR A 3 -1.798 -4.613 -9.507 1.00 0.00 H +HETATM 40 OH PTR A 3 -2.504 -5.806 -13.790 1.00 0.00 O +HETATM 41 P PTR A 3 -2.272 -7.200 -14.466 1.00 0.00 P +HETATM 42 O1P PTR A 3 -1.205 -6.892 -15.401 1.00 0.00 O +HETATM 43 O2P PTR A 3 -1.947 -8.196 -13.434 1.00 0.00 O +HETATM 44 O3P PTR A 3 -3.573 -7.476 -15.124 1.00 0.00 O +HETATM 45 C PTR A 3 -5.778 -2.482 -7.819 1.00 0.00 C +HETATM 46 O PTR A 3 -6.176 -1.771 -8.721 1.00 0.00 O +HETATM 47 N S1P A 4 -6.547 -2.726 -6.758 1.00 0.00 N +HETATM 48 H S1P A 4 -6.385 -3.519 -6.140 1.00 0.00 H +HETATM 49 CA S1P A 4 -7.936 -2.178 -6.594 1.00 0.00 C +HETATM 50 HA S1P A 4 -8.042 -1.272 -7.100 1.00 0.00 H +HETATM 51 CB S1P A 4 -8.958 -3.168 -7.270 1.00 0.00 C +HETATM 52 HB2 S1P A 4 -8.522 -4.134 -7.195 1.00 0.00 H +HETATM 53 HB3 S1P A 4 -9.848 -3.161 -6.686 1.00 0.00 H +HETATM 54 OG S1P A 4 -9.254 -2.821 -8.658 1.00 0.00 O +HETATM 55 P S1P A 4 -10.454 -3.397 -9.578 1.00 0.00 P +HETATM 56 O1P S1P A 4 -11.886 -2.863 -9.022 1.00 0.00 O +HETATM 57 O2P S1P A 4 -10.404 -2.940 -10.994 1.00 0.00 O +HETATM 58 O3P S1P A 4 -10.489 -4.892 -9.471 1.00 0.00 O +HETATM 59 H1P S1P A 4 -11.990 -1.885 -9.026 1.00 0.00 H +HETATM 60 C S1P A 4 -8.426 -1.910 -5.175 1.00 0.00 C +HETATM 61 O S1P A 4 -9.389 -1.230 -4.992 1.00 0.00 O +HETATM 62 N SEP A 5 -7.866 -2.605 -4.146 1.00 0.00 N +HETATM 63 H SEP A 5 -7.036 -3.129 -4.346 1.00 0.00 H +HETATM 64 CA SEP A 5 -8.463 -2.830 -2.759 1.00 0.00 C +HETATM 65 HA SEP A 5 -9.528 -3.028 -2.833 1.00 0.00 H +HETATM 66 CB SEP A 5 -7.939 -4.121 -2.019 1.00 0.00 C +HETATM 67 HB2 SEP A 5 -6.909 -3.950 -1.691 1.00 0.00 H +HETATM 68 HB3 SEP A 5 -8.560 -4.150 -1.084 1.00 0.00 H +HETATM 69 OG SEP A 5 -8.182 -5.280 -2.760 1.00 0.00 O +HETATM 70 P SEP A 5 -7.544 -6.665 -2.372 1.00 0.00 P +HETATM 71 O1P SEP A 5 -6.098 -6.469 -2.576 1.00 0.00 O +HETATM 72 O2P SEP A 5 -7.922 -6.868 -0.962 1.00 0.00 O +HETATM 73 O3P SEP A 5 -8.099 -7.647 -3.350 1.00 0.00 O +HETATM 74 C SEP A 5 -8.371 -1.703 -1.730 1.00 0.00 C +HETATM 75 O SEP A 5 -9.239 -1.684 -0.895 1.00 0.00 O +HETATM 76 N T1P A 6 -7.340 -0.782 -1.705 1.00 0.00 N +HETATM 77 H T1P A 6 -6.581 -0.987 -2.278 1.00 0.00 H +HETATM 78 CA T1P A 6 -7.254 0.295 -0.584 1.00 0.00 C +HETATM 79 HA T1P A 6 -7.732 -0.085 0.307 1.00 0.00 H +HETATM 80 CB T1P A 6 -5.804 0.589 -0.263 1.00 0.00 C +HETATM 81 HB T1P A 6 -5.305 0.767 -1.241 1.00 0.00 H +HETATM 82 CG2 T1P A 6 -5.659 1.842 0.590 1.00 0.00 C +HETATM 83 HG21 T1P A 6 -5.683 2.740 -0.021 1.00 0.00 H +HETATM 84 HG22 T1P A 6 -4.716 1.738 1.239 1.00 0.00 H +HETATM 85 HG23 T1P A 6 -6.560 1.849 1.295 1.00 0.00 H +HETATM 86 OG1 T1P A 6 -5.283 -0.429 0.523 1.00 0.00 O +HETATM 87 P T1P A 6 -4.165 -1.447 -0.086 1.00 0.00 P +HETATM 88 O1P T1P A 6 -2.723 -0.855 0.179 1.00 0.00 O +HETATM 89 O2P T1P A 6 -4.407 -1.577 -1.553 1.00 0.00 O +HETATM 90 O3P T1P A 6 -4.212 -2.629 0.759 1.00 0.00 O +HETATM 91 H1P T1P A 6 -2.212 -0.648 -0.615 1.00 0.00 H +HETATM 92 C T1P A 6 -7.998 1.626 -0.924 1.00 0.00 C +HETATM 93 O T1P A 6 -7.677 2.218 -1.927 1.00 0.00 O +HETATM 94 N TPO A 7 -8.876 2.149 0.007 1.00 0.00 N +HETATM 95 H TPO A 7 -9.094 1.634 0.858 1.00 0.00 H +HETATM 96 CA TPO A 7 -9.476 3.536 -0.241 1.00 0.00 C +HETATM 97 HA TPO A 7 -9.308 3.805 -1.234 1.00 0.00 H +HETATM 98 CB TPO A 7 -11.055 3.652 0.181 1.00 0.00 C +HETATM 99 HB TPO A 7 -11.442 4.577 -0.119 1.00 0.00 H +HETATM 100 CG2 TPO A 7 -11.637 2.563 -0.742 1.00 0.00 C +HETATM 101 HG21 TPO A 7 -12.695 2.463 -0.642 1.00 0.00 H +HETATM 102 HG22 TPO A 7 -11.311 1.610 -0.371 1.00 0.00 H +HETATM 103 HG23 TPO A 7 -11.355 2.680 -1.778 1.00 0.00 H +HETATM 104 OG1 TPO A 7 -11.304 3.310 1.501 1.00 0.00 O +HETATM 105 P TPO A 7 -12.638 3.605 2.152 1.00 0.00 P +HETATM 106 O1P TPO A 7 -12.367 4.482 3.322 1.00 0.00 O +HETATM 107 O2P TPO A 7 -13.581 4.295 1.182 1.00 0.00 O +HETATM 108 O3P TPO A 7 -13.139 2.252 2.521 1.00 0.00 O +HETATM 109 C TPO A 7 -8.700 4.743 0.400 1.00 0.00 C +HETATM 110 O TPO A 7 -8.766 5.783 -0.220 1.00 0.00 O +HETATM 111 N Y1P A 8 -7.761 4.552 1.341 1.00 0.00 N +HETATM 112 H Y1P A 8 -7.431 3.633 1.538 1.00 0.00 H +HETATM 113 CA Y1P A 8 -7.175 5.764 2.003 1.00 0.00 C +HETATM 114 HA Y1P A 8 -7.944 6.613 2.006 1.00 0.00 H +HETATM 115 CB Y1P A 8 -6.879 5.526 3.513 1.00 0.00 C +HETATM 116 HB2 Y1P A 8 -7.503 4.790 3.831 1.00 0.00 H +HETATM 117 HB3 Y1P A 8 -5.814 5.100 3.648 1.00 0.00 H +HETATM 118 CG Y1P A 8 -7.109 6.736 4.443 1.00 0.00 C +HETATM 119 CD1 Y1P A 8 -8.393 7.191 4.601 1.00 0.00 C +HETATM 120 HD1 Y1P A 8 -9.321 6.688 4.234 1.00 0.00 H +HETATM 121 CE1 Y1P A 8 -8.591 8.345 5.330 1.00 0.00 C +HETATM 122 HE1 Y1P A 8 -9.592 8.636 5.420 1.00 0.00 H +HETATM 123 CZ Y1P A 8 -7.529 9.181 5.865 1.00 0.00 C +HETATM 124 CE2 Y1P A 8 -6.228 8.561 5.906 1.00 0.00 C +HETATM 125 HE2 Y1P A 8 -5.415 9.093 6.352 1.00 0.00 H +HETATM 126 CD2 Y1P A 8 -6.069 7.333 5.224 1.00 0.00 C +HETATM 127 HD2 Y1P A 8 -5.165 6.784 5.552 1.00 0.00 H +HETATM 128 OG Y1P A 8 -7.920 10.287 6.417 1.00 0.00 O +HETATM 129 P Y1P A 8 -7.155 11.005 7.602 1.00 0.00 P +HETATM 130 O1P Y1P A 8 -8.009 12.366 7.821 1.00 0.00 O +HETATM 131 O2P Y1P A 8 -5.806 11.469 7.229 1.00 0.00 O +HETATM 132 O3P Y1P A 8 -7.324 10.275 8.882 1.00 0.00 O +HETATM 133 H1P Y1P A 8 -7.592 13.213 7.569 1.00 0.00 H +HETATM 134 C Y1P A 8 -5.974 6.314 1.195 1.00 0.00 C +HETATM 135 O Y1P A 8 -5.121 6.976 1.716 1.00 0.00 O +ATOM 136 N ALA A 9 -5.873 6.057 -0.097 1.00 0.00 N +ATOM 137 H ALA A 9 -6.703 5.598 -0.550 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.732 6.426 -0.910 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.067 7.030 -0.286 1.00 0.00 H +ATOM 140 CB ALA A 9 -3.938 5.099 -1.125 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -4.562 4.380 -1.619 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -3.074 5.411 -1.716 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -3.646 4.652 -0.167 1.00 0.00 H +ATOM 144 C ALA A 9 -4.967 7.252 -2.238 1.00 0.00 C +ATOM 145 O ALA A 9 -3.998 7.447 -3.007 1.00 0.00 O +ATOM 146 N ALA A 10 -6.228 7.620 -2.504 1.00 0.00 N +ATOM 147 H ALA A 10 -6.872 7.673 -1.731 1.00 0.00 H +ATOM 148 CA ALA A 10 -6.786 8.087 -3.880 1.00 0.00 C +ATOM 149 HA ALA A 10 -5.931 8.230 -4.514 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.592 6.903 -4.347 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.449 6.723 -3.618 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -7.971 7.049 -5.376 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -6.930 6.003 -4.310 1.00 0.00 H +ATOM 154 C ALA A 10 -7.603 9.418 -4.027 1.00 0.00 C +ATOM 155 O ALA A 10 -7.619 10.258 -3.045 1.00 0.00 O +ATOM 156 OXT ALA A 10 -8.233 9.733 -5.078 1.00 0.00 O TER 157 ALA A 10 -ATOM 158 N ALA B 1 4.430 3.737 -1.942 1.00 0.00 N -ATOM 159 H ALA B 1 5.263 3.866 -2.452 1.00 0.00 H -ATOM 160 H2 ALA B 1 3.743 4.360 -2.422 1.00 0.00 H -ATOM 161 H3 ALA B 1 4.183 2.726 -2.175 1.00 0.00 H -ATOM 162 CA ALA B 1 4.454 3.932 -0.444 1.00 0.00 C -ATOM 163 HA ALA B 1 4.496 4.997 -0.203 1.00 0.00 H -ATOM 164 CB ALA B 1 3.102 3.426 0.197 1.00 0.00 C -ATOM 165 HB1 ALA B 1 2.260 4.073 0.288 1.00 0.00 H -ATOM 166 HB2 ALA B 1 2.856 2.518 -0.269 1.00 0.00 H -ATOM 167 HB3 ALA B 1 3.387 3.095 1.230 1.00 0.00 H -ATOM 168 C ALA B 1 5.684 3.354 0.194 1.00 0.00 C -ATOM 169 O ALA B 1 6.324 4.054 1.006 1.00 0.00 O -ATOM 170 N ALA B 2 6.092 2.106 -0.059 1.00 0.00 N -ATOM 171 H ALA B 2 5.724 1.536 -0.904 1.00 0.00 H -ATOM 172 CA ALA B 2 6.897 1.390 0.952 1.00 0.00 C -ATOM 173 HA ALA B 2 6.636 1.758 1.973 1.00 0.00 H -ATOM 174 CB ALA B 2 6.314 -0.003 0.911 1.00 0.00 C -ATOM 175 HB1 ALA B 2 6.480 -0.418 -0.064 1.00 0.00 H -ATOM 176 HB2 ALA B 2 6.848 -0.670 1.617 1.00 0.00 H -ATOM 177 HB3 ALA B 2 5.247 -0.045 1.071 1.00 0.00 H -ATOM 178 C ALA B 2 8.429 1.517 0.904 1.00 0.00 C -ATOM 179 O ALA B 2 9.064 1.815 1.879 1.00 0.00 O -HETATM 180 N PTR B 3 9.015 1.256 -0.262 1.00 0.00 N -HETATM 181 H PTR B 3 8.349 0.968 -1.035 1.00 0.00 H -HETATM 182 CA PTR B 3 10.449 1.310 -0.496 1.00 0.00 C -HETATM 183 HA PTR B 3 10.827 2.170 0.042 1.00 0.00 H -HETATM 184 CB PTR B 3 11.194 0.045 0.144 1.00 0.00 C -HETATM 185 HB2 PTR B 3 10.436 -0.667 0.520 1.00 0.00 H -HETATM 186 HB3 PTR B 3 11.841 -0.412 -0.592 1.00 0.00 H -HETATM 187 CG PTR B 3 12.029 0.480 1.437 1.00 0.00 C -HETATM 188 CD1 PTR B 3 13.326 0.982 1.135 1.00 0.00 C -HETATM 189 HD1 PTR B 3 13.369 1.502 0.257 1.00 0.00 H -HETATM 190 CE1 PTR B 3 14.362 1.001 2.106 1.00 0.00 C -HETATM 191 HE1 PTR B 3 15.404 1.290 1.963 1.00 0.00 H -HETATM 192 CZ PTR B 3 14.242 0.273 3.293 1.00 0.00 C -HETATM 193 CE2 PTR B 3 12.926 -0.209 3.629 1.00 0.00 C -HETATM 194 HE2 PTR B 3 12.732 -0.448 4.625 1.00 0.00 H -HETATM 195 CD2 PTR B 3 11.816 -0.011 2.740 1.00 0.00 C -HETATM 196 HD2 PTR B 3 10.828 -0.388 2.936 1.00 0.00 H -HETATM 197 OH PTR B 3 15.086 0.552 4.292 1.00 0.00 O -HETATM 198 P PTR B 3 16.445 -0.226 4.637 1.00 0.00 P -HETATM 199 O1P PTR B 3 16.053 -1.594 4.600 1.00 0.00 O -HETATM 200 O2P PTR B 3 17.433 0.214 3.647 1.00 0.00 O -HETATM 201 O3P PTR B 3 16.667 0.269 6.043 1.00 0.00 O -HETATM 202 C PTR B 3 10.847 1.607 -1.922 1.00 0.00 C -HETATM 203 O PTR B 3 11.847 2.259 -2.143 1.00 0.00 O -HETATM 204 N S1P B 4 10.075 1.201 -2.957 1.00 0.00 N -HETATM 205 H S1P B 4 9.190 0.796 -2.691 1.00 0.00 H -HETATM 206 CA S1P B 4 10.347 1.333 -4.397 1.00 0.00 C -HETATM 207 HA S1P B 4 11.129 2.035 -4.481 1.00 0.00 H -HETATM 208 CB S1P B 4 11.009 0.034 -4.961 1.00 0.00 C -HETATM 209 HB2 S1P B 4 10.738 -0.770 -4.228 1.00 0.00 H -HETATM 210 HB3 S1P B 4 10.592 -0.340 -5.913 1.00 0.00 H -HETATM 211 OG S1P B 4 12.427 0.095 -5.237 1.00 0.00 O -HETATM 212 P S1P B 4 13.322 -1.022 -6.040 1.00 0.00 P -HETATM 213 O1P S1P B 4 13.232 -0.812 -7.630 1.00 0.00 O -HETATM 214 O2P S1P B 4 14.760 -0.868 -5.767 1.00 0.00 O -HETATM 215 O3P S1P B 4 12.739 -2.333 -5.828 1.00 0.00 O -HETATM 216 H1P S1P B 4 14.020 -0.454 -8.060 1.00 0.00 H -HETATM 217 C S1P B 4 9.225 1.834 -5.307 1.00 0.00 C -HETATM 218 O S1P B 4 9.470 2.019 -6.515 1.00 0.00 O -HETATM 219 N SEP B 5 8.016 2.188 -4.778 1.00 0.00 N -HETATM 220 H SEP B 5 7.932 1.793 -3.860 1.00 0.00 H -HETATM 221 CA SEP B 5 6.761 2.210 -5.441 1.00 0.00 C -HETATM 222 HA SEP B 5 7.059 2.414 -6.426 1.00 0.00 H -HETATM 223 CB SEP B 5 6.059 0.803 -5.577 1.00 0.00 C -HETATM 224 HB2 SEP B 5 5.076 0.969 -5.982 1.00 0.00 H -HETATM 225 HB3 SEP B 5 6.587 0.197 -6.298 1.00 0.00 H -HETATM 226 OG SEP B 5 5.796 -0.132 -4.558 1.00 0.00 O -HETATM 227 P SEP B 5 5.916 0.040 -2.971 1.00 0.00 P -HETATM 228 O1P SEP B 5 7.330 0.338 -2.763 1.00 0.00 O -HETATM 229 O2P SEP B 5 5.057 1.209 -2.705 1.00 0.00 O -HETATM 230 O3P SEP B 5 5.443 -1.191 -2.366 1.00 0.00 O -HETATM 231 C SEP B 5 5.886 3.419 -5.133 1.00 0.00 C -HETATM 232 O SEP B 5 6.124 4.123 -4.114 1.00 0.00 O -HETATM 233 N T1P B 6 5.033 3.795 -6.103 1.00 0.00 N -HETATM 234 H T1P B 6 4.868 3.085 -6.809 1.00 0.00 H -HETATM 235 CA T1P B 6 4.554 5.176 -6.258 1.00 0.00 C -HETATM 236 HA T1P B 6 4.329 5.578 -5.260 1.00 0.00 H -HETATM 237 CB T1P B 6 5.760 6.028 -6.867 1.00 0.00 C -HETATM 238 HB T1P B 6 6.650 5.860 -6.332 1.00 0.00 H -HETATM 239 CG2 T1P B 6 6.084 5.709 -8.313 1.00 0.00 C -HETATM 240 HG21 T1P B 6 7.151 5.713 -8.459 1.00 0.00 H -HETATM 241 HG22 T1P B 6 5.584 6.423 -8.982 1.00 0.00 H -HETATM 242 HG23 T1P B 6 5.769 4.711 -8.579 1.00 0.00 H -HETATM 243 OG1 T1P B 6 5.495 7.422 -6.781 1.00 0.00 O -HETATM 244 P T1P B 6 6.640 8.506 -6.816 1.00 0.00 P -HETATM 245 O1P T1P B 6 5.990 10.009 -7.104 1.00 0.00 O -HETATM 246 O2P T1P B 6 7.454 8.347 -8.064 1.00 0.00 O -HETATM 247 O3P T1P B 6 7.373 8.550 -5.496 1.00 0.00 O -HETATM 248 H1P T1P B 6 5.364 9.994 -7.842 1.00 0.00 H -HETATM 249 C T1P B 6 3.169 5.278 -6.922 1.00 0.00 C -HETATM 250 O T1P B 6 2.179 4.966 -6.306 1.00 0.00 O -HETATM 251 N TPO B 7 3.078 5.761 -8.235 1.00 0.00 N -HETATM 252 H TPO B 7 3.926 6.203 -8.517 1.00 0.00 H -HETATM 253 CA TPO B 7 1.909 5.836 -9.201 1.00 0.00 C -HETATM 254 HA TPO B 7 2.217 6.413 -10.108 1.00 0.00 H -HETATM 255 CB TPO B 7 1.543 4.496 -9.851 1.00 0.00 C -HETATM 256 HB TPO B 7 2.446 3.902 -9.727 1.00 0.00 H -HETATM 257 CG2 TPO B 7 0.462 3.628 -9.198 1.00 0.00 C -HETATM 258 HG21 TPO B 7 0.689 3.636 -8.162 1.00 0.00 H -HETATM 259 HG22 TPO B 7 0.285 2.624 -9.525 1.00 0.00 H -HETATM 260 HG23 TPO B 7 -0.439 4.128 -9.372 1.00 0.00 H -HETATM 261 OG1 TPO B 7 1.147 4.510 -11.203 1.00 0.00 O -HETATM 262 P TPO B 7 2.129 4.679 -12.442 1.00 0.00 P -HETATM 263 O1P TPO B 7 1.877 3.504 -13.234 1.00 0.00 O -HETATM 264 O2P TPO B 7 1.641 5.912 -13.084 1.00 0.00 O -HETATM 265 O3P TPO B 7 3.434 4.795 -11.866 1.00 0.00 O -HETATM 266 C TPO B 7 0.745 6.546 -8.589 1.00 0.00 C -HETATM 267 O TPO B 7 0.259 7.490 -9.219 1.00 0.00 O -HETATM 268 N Y1P B 8 0.050 6.064 -7.588 1.00 0.00 N -HETATM 269 H Y1P B 8 0.350 5.221 -7.152 1.00 0.00 H -HETATM 270 CA Y1P B 8 -1.107 6.653 -6.942 1.00 0.00 C -HETATM 271 HA Y1P B 8 -1.113 7.706 -7.076 1.00 0.00 H -HETATM 272 CB Y1P B 8 -2.341 6.130 -7.681 1.00 0.00 C -HETATM 273 HB2 Y1P B 8 -2.177 6.025 -8.731 1.00 0.00 H -HETATM 274 HB3 Y1P B 8 -2.515 5.075 -7.393 1.00 0.00 H -HETATM 275 CG Y1P B 8 -3.624 6.930 -7.479 1.00 0.00 C -HETATM 276 CD1 Y1P B 8 -3.957 7.977 -8.350 1.00 0.00 C -HETATM 277 HD1 Y1P B 8 -3.189 8.467 -8.894 1.00 0.00 H -HETATM 278 CE1 Y1P B 8 -5.275 8.477 -8.509 1.00 0.00 C -HETATM 279 HE1 Y1P B 8 -5.596 9.336 -9.120 1.00 0.00 H -HETATM 280 CZ Y1P B 8 -6.323 7.938 -7.798 1.00 0.00 C -HETATM 281 CE2 Y1P B 8 -6.070 6.711 -7.072 1.00 0.00 C -HETATM 282 HE2 Y1P B 8 -6.911 6.219 -6.670 1.00 0.00 H -HETATM 283 CD2 Y1P B 8 -4.725 6.380 -6.803 1.00 0.00 C -HETATM 284 HD2 Y1P B 8 -4.513 5.613 -6.082 1.00 0.00 H -HETATM 285 OG Y1P B 8 -7.611 8.263 -7.885 1.00 0.00 O -HETATM 286 P Y1P B 8 -8.420 8.793 -9.196 1.00 0.00 P -HETATM 287 O1P Y1P B 8 -9.829 9.260 -8.603 1.00 0.00 O -HETATM 288 O2P Y1P B 8 -8.742 7.658 -10.045 1.00 0.00 O -HETATM 289 O3P Y1P B 8 -7.746 9.985 -9.772 1.00 0.00 O -HETATM 290 H1P Y1P B 8 -10.523 8.544 -8.560 1.00 0.00 H -HETATM 291 C Y1P B 8 -1.199 6.367 -5.441 1.00 0.00 C -HETATM 292 O Y1P B 8 -2.146 6.850 -4.805 1.00 0.00 O -ATOM 293 N ALA B 9 -0.172 5.721 -4.840 1.00 0.00 N -ATOM 294 H ALA B 9 0.698 5.457 -5.424 1.00 0.00 H -ATOM 295 CA ALA B 9 -0.208 5.349 -3.413 1.00 0.00 C -ATOM 296 HA ALA B 9 -1.119 5.829 -3.003 1.00 0.00 H -ATOM 297 CB ALA B 9 -0.271 3.800 -3.286 1.00 0.00 C -ATOM 298 HB1 ALA B 9 0.697 3.412 -3.561 1.00 0.00 H -ATOM 299 HB2 ALA B 9 -0.412 3.587 -2.243 1.00 0.00 H -ATOM 300 HB3 ALA B 9 -0.963 3.345 -4.025 1.00 0.00 H -ATOM 301 C ALA B 9 0.935 5.978 -2.545 1.00 0.00 C -ATOM 302 O ALA B 9 2.001 5.379 -2.210 1.00 0.00 O -ATOM 303 N ALA B 10 0.848 7.323 -2.331 1.00 0.00 N -ATOM 304 H ALA B 10 0.068 7.829 -2.704 1.00 0.00 H -ATOM 305 CA ALA B 10 1.838 8.093 -1.556 1.00 0.00 C -ATOM 306 HA ALA B 10 2.107 7.457 -0.710 1.00 0.00 H -ATOM 307 CB ALA B 10 3.138 8.484 -2.367 1.00 0.00 C -ATOM 308 HB1 ALA B 10 2.954 9.217 -3.140 1.00 0.00 H -ATOM 309 HB2 ALA B 10 3.849 8.984 -1.756 1.00 0.00 H -ATOM 310 HB3 ALA B 10 3.613 7.583 -2.806 1.00 0.00 H -ATOM 311 C ALA B 10 1.220 9.443 -1.024 1.00 0.00 C -ATOM 312 O ALA B 10 0.317 9.966 -1.738 1.00 0.00 O -ATOM 313 OXT ALA B 10 1.578 10.003 0.050 1.00 0.00 O +ATOM 158 N ALA B 1 -0.254 -2.176 1.971 1.00 0.00 N +ATOM 159 H ALA B 1 0.667 -2.665 2.030 1.00 0.00 H +ATOM 160 H2 ALA B 1 -0.202 -1.191 2.269 1.00 0.00 H +ATOM 161 H3 ALA B 1 -0.403 -2.071 0.956 1.00 0.00 H +ATOM 162 CA ALA B 1 -1.301 -2.844 2.670 1.00 0.00 C +ATOM 163 HA ALA B 1 -2.284 -2.334 2.496 1.00 0.00 H +ATOM 164 CB ALA B 1 -1.521 -4.268 2.058 1.00 0.00 C +ATOM 165 HB1 ALA B 1 -0.531 -4.729 2.118 1.00 0.00 H +ATOM 166 HB2 ALA B 1 -2.272 -4.850 2.607 1.00 0.00 H +ATOM 167 HB3 ALA B 1 -1.810 -4.092 1.024 1.00 0.00 H +ATOM 168 C ALA B 1 -1.112 -2.816 4.204 1.00 0.00 C +ATOM 169 O ALA B 1 -2.068 -2.464 4.930 1.00 0.00 O +ATOM 170 N ALA B 2 -0.048 -3.425 4.740 1.00 0.00 N +ATOM 171 H ALA B 2 0.761 -3.711 4.168 1.00 0.00 H +ATOM 172 CA ALA B 2 0.084 -3.734 6.138 1.00 0.00 C +ATOM 173 HA ALA B 2 -0.504 -2.928 6.670 1.00 0.00 H +ATOM 174 CB ALA B 2 -0.470 -5.096 6.533 1.00 0.00 C +ATOM 175 HB1 ALA B 2 0.035 -5.909 5.893 1.00 0.00 H +ATOM 176 HB2 ALA B 2 -0.450 -5.196 7.597 1.00 0.00 H +ATOM 177 HB3 ALA B 2 -1.550 -5.053 6.240 1.00 0.00 H +ATOM 178 C ALA B 2 1.508 -3.534 6.786 1.00 0.00 C +ATOM 179 O ALA B 2 1.611 -2.624 7.618 1.00 0.00 O +HETATM 180 N PTR B 3 2.501 -4.417 6.628 1.00 0.00 N +HETATM 181 H PTR B 3 2.325 -5.070 5.956 1.00 0.00 H +HETATM 182 CA PTR B 3 3.886 -4.288 7.180 1.00 0.00 C +HETATM 183 HA PTR B 3 4.201 -3.254 6.890 1.00 0.00 H +HETATM 184 CB PTR B 3 3.817 -4.250 8.715 1.00 0.00 C +HETATM 185 HB2 PTR B 3 4.866 -4.247 9.023 1.00 0.00 H +HETATM 186 HB3 PTR B 3 3.524 -3.250 9.094 1.00 0.00 H +HETATM 187 CG PTR B 3 3.080 -5.249 9.635 1.00 0.00 C +HETATM 188 CD1 PTR B 3 2.082 -4.820 10.490 1.00 0.00 C +HETATM 189 HD1 PTR B 3 1.659 -3.954 10.203 1.00 0.00 H +HETATM 190 CE1 PTR B 3 1.723 -5.474 11.760 1.00 0.00 C +HETATM 191 HE1 PTR B 3 0.855 -5.170 12.347 1.00 0.00 H +HETATM 192 CZ PTR B 3 2.386 -6.630 12.101 1.00 0.00 C +HETATM 193 CE2 PTR B 3 3.345 -7.177 11.161 1.00 0.00 C +HETATM 194 HE2 PTR B 3 3.837 -8.169 11.285 1.00 0.00 H +HETATM 195 CD2 PTR B 3 3.675 -6.451 9.980 1.00 0.00 C +HETATM 196 HD2 PTR B 3 4.380 -6.910 9.291 1.00 0.00 H +HETATM 197 OH PTR B 3 1.790 -7.421 12.983 1.00 0.00 O +HETATM 198 P PTR B 3 1.954 -7.249 14.500 1.00 0.00 P +HETATM 199 O1P PTR B 3 0.669 -6.737 14.942 1.00 0.00 O +HETATM 200 O2P PTR B 3 2.248 -8.616 15.027 1.00 0.00 O +HETATM 201 O3P PTR B 3 3.099 -6.341 14.668 1.00 0.00 O +HETATM 202 C PTR B 3 5.013 -5.231 6.574 1.00 0.00 C +HETATM 203 O PTR B 3 6.084 -5.229 7.210 1.00 0.00 O +HETATM 204 N S1P B 4 4.906 -5.722 5.297 1.00 0.00 N +HETATM 205 H S1P B 4 4.064 -5.554 4.733 1.00 0.00 H +HETATM 206 CA S1P B 4 5.994 -6.488 4.536 1.00 0.00 C +HETATM 207 HA S1P B 4 6.861 -6.590 5.250 1.00 0.00 H +HETATM 208 CB S1P B 4 5.514 -7.933 4.257 1.00 0.00 C +HETATM 209 HB2 S1P B 4 4.386 -7.961 4.307 1.00 0.00 H +HETATM 210 HB3 S1P B 4 5.801 -8.216 3.259 1.00 0.00 H +HETATM 211 OG S1P B 4 6.117 -8.835 5.171 1.00 0.00 O +HETATM 212 P S1P B 4 6.006 -10.477 5.105 1.00 0.00 P +HETATM 213 O1P S1P B 4 4.461 -10.930 5.117 1.00 0.00 O +HETATM 214 O2P S1P B 4 6.593 -10.912 3.861 1.00 0.00 O +HETATM 215 O3P S1P B 4 6.559 -11.086 6.272 1.00 0.00 O +HETATM 216 H1P S1P B 4 3.980 -10.565 4.397 1.00 0.00 H +HETATM 217 C S1P B 4 6.501 -5.762 3.263 1.00 0.00 C +HETATM 218 O S1P B 4 6.892 -6.312 2.227 1.00 0.00 O +HETATM 219 N SEP B 5 6.515 -4.417 3.280 1.00 0.00 N +HETATM 220 H SEP B 5 6.056 -4.153 4.129 1.00 0.00 H +HETATM 221 CA SEP B 5 6.422 -3.653 2.056 1.00 0.00 C +HETATM 222 HA SEP B 5 6.452 -4.247 1.170 1.00 0.00 H +HETATM 223 CB SEP B 5 4.993 -3.026 2.057 1.00 0.00 C +HETATM 224 HB2 SEP B 5 5.002 -2.331 2.848 1.00 0.00 H +HETATM 225 HB3 SEP B 5 4.807 -2.403 1.165 1.00 0.00 H +HETATM 226 OG SEP B 5 4.050 -3.949 2.411 1.00 0.00 O +HETATM 227 P SEP B 5 2.491 -3.639 2.404 1.00 0.00 P +HETATM 228 O1P SEP B 5 1.863 -4.773 3.152 1.00 0.00 O +HETATM 229 O2P SEP B 5 2.317 -2.356 3.029 1.00 0.00 O +HETATM 230 O3P SEP B 5 2.002 -3.608 0.990 1.00 0.00 O +HETATM 231 C SEP B 5 7.532 -2.635 1.811 1.00 0.00 C +HETATM 232 O SEP B 5 7.731 -2.230 0.646 1.00 0.00 O +HETATM 233 N T1P B 6 8.325 -2.179 2.776 1.00 0.00 N +HETATM 234 H T1P B 6 8.237 -2.738 3.643 1.00 0.00 H +HETATM 235 CA T1P B 6 9.550 -1.302 2.684 1.00 0.00 C +HETATM 236 HA T1P B 6 9.483 -0.828 3.669 1.00 0.00 H +HETATM 237 CB T1P B 6 10.860 -2.203 2.690 1.00 0.00 C +HETATM 238 HB T1P B 6 10.623 -3.203 2.429 1.00 0.00 H +HETATM 239 CG2 T1P B 6 11.926 -1.667 1.777 1.00 0.00 C +HETATM 240 HG21 T1P B 6 12.743 -2.320 1.822 1.00 0.00 H +HETATM 241 HG22 T1P B 6 12.208 -0.686 2.073 1.00 0.00 H +HETATM 242 HG23 T1P B 6 11.669 -1.751 0.741 1.00 0.00 H +HETATM 243 OG1 T1P B 6 11.287 -2.248 4.049 1.00 0.00 O +HETATM 244 P T1P B 6 12.673 -2.915 4.578 1.00 0.00 P +HETATM 245 O1P T1P B 6 12.478 -3.058 6.187 1.00 0.00 O +HETATM 246 O2P T1P B 6 13.751 -1.886 4.364 1.00 0.00 O +HETATM 247 O3P T1P B 6 12.861 -4.295 4.037 1.00 0.00 O +HETATM 248 H1P T1P B 6 12.505 -2.225 6.700 1.00 0.00 H +HETATM 249 C T1P B 6 9.623 -0.062 1.754 1.00 0.00 C +HETATM 250 O T1P B 6 9.757 0.972 2.369 1.00 0.00 O +HETATM 251 N TPO B 7 9.480 -0.095 0.425 1.00 0.00 N +HETATM 252 H TPO B 7 9.060 -1.012 0.042 1.00 0.00 H +HETATM 253 CA TPO B 7 9.902 1.021 -0.560 1.00 0.00 C +HETATM 254 HA TPO B 7 10.886 1.354 -0.152 1.00 0.00 H +HETATM 255 CB TPO B 7 10.509 0.448 -1.909 1.00 0.00 C +HETATM 256 HB TPO B 7 10.831 -0.522 -1.613 1.00 0.00 H +HETATM 257 CG2 TPO B 7 9.316 0.307 -2.863 1.00 0.00 C +HETATM 258 HG21 TPO B 7 9.664 -0.091 -3.854 1.00 0.00 H +HETATM 259 HG22 TPO B 7 8.744 1.234 -3.009 1.00 0.00 H +HETATM 260 HG23 TPO B 7 8.689 -0.454 -2.412 1.00 0.00 H +HETATM 261 OG1 TPO B 7 11.644 1.153 -2.381 1.00 0.00 O +HETATM 262 P TPO B 7 12.626 0.743 -3.580 1.00 0.00 P +HETATM 263 O1P TPO B 7 12.163 -0.570 -3.994 1.00 0.00 O +HETATM 264 O2P TPO B 7 12.548 1.758 -4.611 1.00 0.00 O +HETATM 265 O3P TPO B 7 13.983 0.679 -3.011 1.00 0.00 O +HETATM 266 C TPO B 7 9.011 2.324 -0.521 1.00 0.00 C +HETATM 267 O TPO B 7 9.250 3.293 -1.229 1.00 0.00 O +HETATM 268 N Y1P B 8 8.123 2.448 0.479 1.00 0.00 N +HETATM 269 H Y1P B 8 8.089 1.610 0.980 1.00 0.00 H +HETATM 270 CA Y1P B 8 7.416 3.629 0.866 1.00 0.00 C +HETATM 271 HA Y1P B 8 6.687 3.277 1.565 1.00 0.00 H +HETATM 272 CB Y1P B 8 8.461 4.522 1.567 1.00 0.00 C +HETATM 273 HB2 Y1P B 8 9.192 3.865 2.042 1.00 0.00 H +HETATM 274 HB3 Y1P B 8 9.024 5.019 0.821 1.00 0.00 H +HETATM 275 CG Y1P B 8 7.945 5.670 2.445 1.00 0.00 C +HETATM 276 CD1 Y1P B 8 7.667 6.934 1.832 1.00 0.00 C +HETATM 277 HD1 Y1P B 8 7.506 7.045 0.812 1.00 0.00 H +HETATM 278 CE1 Y1P B 8 7.634 8.122 2.606 1.00 0.00 C +HETATM 279 HE1 Y1P B 8 7.594 9.130 2.214 1.00 0.00 H +HETATM 280 CZ Y1P B 8 7.852 8.032 3.999 1.00 0.00 C +HETATM 281 CE2 Y1P B 8 8.274 6.791 4.566 1.00 0.00 C +HETATM 282 HE2 Y1P B 8 8.539 6.695 5.573 1.00 0.00 H +HETATM 283 CD2 Y1P B 8 8.181 5.605 3.816 1.00 0.00 C +HETATM 284 HD2 Y1P B 8 8.366 4.652 4.334 1.00 0.00 H +HETATM 285 OG Y1P B 8 8.152 9.218 4.467 1.00 0.00 O +HETATM 286 P Y1P B 8 9.450 9.557 5.399 1.00 0.00 P +HETATM 287 O1P Y1P B 8 9.352 11.159 5.678 1.00 0.00 O +HETATM 288 O2P Y1P B 8 10.690 9.461 4.631 1.00 0.00 O +HETATM 289 O3P Y1P B 8 9.322 8.976 6.758 1.00 0.00 O +HETATM 290 H1P Y1P B 8 10.021 11.688 5.219 1.00 0.00 H +HETATM 291 C Y1P B 8 6.586 4.432 -0.217 1.00 0.00 C +HETATM 292 O Y1P B 8 5.389 4.493 -0.006 1.00 0.00 O +ATOM 293 N ALA B 9 7.265 5.137 -1.195 1.00 0.00 N +ATOM 294 H ALA B 9 8.258 4.902 -1.366 1.00 0.00 H +ATOM 295 CA ALA B 9 6.575 5.803 -2.305 1.00 0.00 C +ATOM 296 HA ALA B 9 5.864 5.099 -2.753 1.00 0.00 H +ATOM 297 CB ALA B 9 5.762 6.899 -1.791 1.00 0.00 C +ATOM 298 HB1 ALA B 9 6.229 7.598 -1.100 1.00 0.00 H +ATOM 299 HB2 ALA B 9 5.357 7.417 -2.634 1.00 0.00 H +ATOM 300 HB3 ALA B 9 4.867 6.520 -1.269 1.00 0.00 H +ATOM 301 C ALA B 9 7.504 6.272 -3.467 1.00 0.00 C +ATOM 302 O ALA B 9 8.655 6.455 -3.249 1.00 0.00 O +ATOM 303 N ALA B 10 6.897 6.587 -4.670 1.00 0.00 N +ATOM 304 H ALA B 10 5.882 6.686 -4.590 1.00 0.00 H +ATOM 305 CA ALA B 10 7.448 6.713 -6.080 1.00 0.00 C +ATOM 306 HA ALA B 10 8.551 6.454 -6.139 1.00 0.00 H +ATOM 307 CB ALA B 10 6.819 5.633 -6.922 1.00 0.00 C +ATOM 308 HB1 ALA B 10 5.724 5.705 -6.844 1.00 0.00 H +ATOM 309 HB2 ALA B 10 7.029 5.643 -7.999 1.00 0.00 H +ATOM 310 HB3 ALA B 10 7.202 4.700 -6.612 1.00 0.00 H +ATOM 311 C ALA B 10 7.146 8.069 -6.854 1.00 0.00 C +ATOM 312 O ALA B 10 6.077 8.732 -6.666 1.00 0.00 O +ATOM 313 OXT ALA B 10 7.969 8.439 -7.708 1.00 0.00 O TER 314 ALA B 10 ENDMDL CONECT 21 23 diff --git a/amber/test/cases/protein.16/test.json b/amber/test/cases/protein.16/test.json index 849d06a3..98a1200e 100644 --- a/amber/test/cases/protein.16/test.json +++ b/amber/test/cases/protein.16/test.json @@ -1,30 +1,34 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.ff14SB", - "leaprc.phosaa14SB" + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] ], [ - "ff14SB.xml", - "phosaa14SB.xml" - ] - ], - [ - [ - "oldff/leaprc.ff10" + [ + "oldff/leaprc.ff10" + ], + [ + "ff10.xml" + ] ], [ - "ff10.xml" + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB", - "leaprc.phosaa19SB" - ], - [ - "protein.ff19SB.xml", - "phosaa19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.16/test.pdb b/amber/test/cases/protein.16/test.pdb index a85f69b6..b0b216d4 100644 --- a/amber/test/cases/protein.16/test.pdb +++ b/amber/test/cases/protein.16/test.pdb @@ -1,882 +1,882 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -5.252 0.774 -3.997 1.00 0.00 N -ATOM 2 H ALA A 1 -4.577 0.122 -3.695 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.658 0.492 -4.884 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.879 0.824 -3.186 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.641 2.065 -4.169 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.038 1.970 -5.016 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.704 3.116 -4.564 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.336 3.066 -3.689 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.250 4.116 -4.782 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.291 2.738 -5.353 1.00 0.00 H -ATOM 11 C ALA A 1 -3.763 2.353 -2.958 1.00 0.00 C -ATOM 12 O ALA A 1 -3.137 1.493 -2.539 1.00 0.00 O -HETATM 13 N H2D A 2 -3.884 3.470 -2.391 1.00 0.00 N -HETATM 14 H H2D A 2 -4.582 4.161 -2.877 1.00 0.00 H -HETATM 15 CA H2D A 2 -3.084 3.862 -1.202 1.00 0.00 C -HETATM 16 HA H2D A 2 -2.142 3.278 -1.328 1.00 0.00 H -HETATM 17 CB H2D A 2 -2.676 5.327 -1.174 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -3.539 5.928 -1.478 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -2.486 5.624 -0.156 1.00 0.00 H -HETATM 20 CG H2D A 2 -1.481 5.576 -1.964 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -1.367 5.785 -3.411 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -0.133 5.383 -3.723 1.00 0.00 C -HETATM 23 HE1 H2D A 2 0.456 5.470 -4.763 1.00 0.00 H -HETATM 24 NE2 H2D A 2 0.572 4.958 -2.563 1.00 0.00 N -HETATM 25 HE2 H2D A 2 1.636 4.487 -2.754 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -0.249 5.158 -1.527 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -0.198 4.690 -0.504 1.00 0.00 H -HETATM 28 P H2D A 2 -2.743 6.042 -4.568 1.00 0.00 P -HETATM 29 O1P H2D A 2 -2.721 4.651 -5.024 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.024 6.597 -4.079 1.00 0.00 O -HETATM 31 O3P H2D A 2 -1.955 6.902 -5.538 1.00 0.00 O -HETATM 32 C H2D A 2 -3.529 3.155 0.131 1.00 0.00 C -HETATM 33 O H2D A 2 -2.967 3.447 1.176 1.00 0.00 O -HETATM 34 N H2D A 3 -4.415 2.153 0.165 1.00 0.00 N -HETATM 35 H H2D A 3 -5.037 1.986 -0.692 1.00 0.00 H -HETATM 36 CA H2D A 3 -4.502 1.195 1.191 1.00 0.00 C -HETATM 37 HA H2D A 3 -4.291 1.647 2.240 1.00 0.00 H -HETATM 38 CB H2D A 3 -5.875 0.629 1.265 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -6.045 0.143 2.227 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -6.437 1.568 1.468 1.00 0.00 H -HETATM 41 CG H2D A 3 -6.307 -0.341 0.221 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -7.049 -0.139 -0.981 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -7.064 -1.325 -1.570 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -7.337 -1.514 -2.532 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -6.381 -2.192 -0.838 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -6.061 -3.083 -1.153 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -5.945 -1.584 0.273 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -5.229 -2.110 0.928 1.00 0.00 H -HETATM 49 P H2D A 3 -7.901 1.390 -1.566 1.00 0.00 P -HETATM 50 O1P H2D A 3 -8.590 0.740 -2.662 1.00 0.00 O -HETATM 51 O2P H2D A 3 -8.721 2.104 -0.556 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.518 1.783 -1.776 1.00 0.00 O -HETATM 53 C H2D A 3 -3.382 0.004 0.953 1.00 0.00 C -HETATM 54 O H2D A 3 -3.226 -0.836 1.742 1.00 0.00 O -HETATM 55 N H2D A 4 -2.738 0.023 -0.262 1.00 0.00 N -HETATM 56 H H2D A 4 -3.180 0.622 -0.876 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.022 -1.071 -0.897 1.00 0.00 C -HETATM 58 HA H2D A 4 -1.809 -1.845 -0.116 1.00 0.00 H -HETATM 59 CB H2D A 4 -3.117 -1.777 -1.763 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -4.000 -1.386 -1.660 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -2.860 -1.531 -2.830 1.00 0.00 H -HETATM 62 CG H2D A 4 -3.322 -3.290 -1.743 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -4.040 -4.032 -2.668 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.871 -5.341 -2.291 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.347 -6.227 -2.691 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -3.098 -5.395 -1.157 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -2.816 -6.150 -0.532 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -2.847 -4.138 -0.719 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -2.191 -3.736 0.193 1.00 0.00 H -HETATM 70 P H2D A 4 -5.080 -3.458 -4.070 1.00 0.00 P -HETATM 71 O1P H2D A 4 -5.004 -4.289 -5.315 1.00 0.00 O -HETATM 72 O2P H2D A 4 -6.129 -3.851 -3.059 1.00 0.00 O -HETATM 73 O3P H2D A 4 -4.787 -1.923 -4.178 1.00 0.00 O -HETATM 74 C H2D A 4 -0.801 -0.673 -1.704 1.00 0.00 C -HETATM 75 O H2D A 4 -0.320 -1.401 -2.561 1.00 0.00 O -ATOM 76 N ALA A 5 -0.391 0.502 -1.495 1.00 0.00 N -ATOM 77 H ALA A 5 -0.809 1.106 -0.837 1.00 0.00 H -ATOM 78 CA ALA A 5 0.740 1.126 -2.179 1.00 0.00 C -ATOM 79 HA ALA A 5 1.627 0.367 -2.382 1.00 0.00 H -ATOM 80 CB ALA A 5 0.330 1.729 -3.535 1.00 0.00 C -ATOM 81 HB1 ALA A 5 0.306 1.075 -4.338 1.00 0.00 H -ATOM 82 HB2 ALA A 5 -0.556 2.341 -3.585 1.00 0.00 H -ATOM 83 HB3 ALA A 5 1.287 2.416 -3.819 1.00 0.00 H -ATOM 84 C ALA A 5 1.398 2.167 -1.184 1.00 0.00 C -ATOM 85 O ALA A 5 2.409 2.811 -1.530 1.00 0.00 O -ATOM 86 OXT ALA A 5 0.705 2.447 -0.211 1.00 0.00 O +ATOM 1 N ALA A 1 -6.554 -1.984 -0.710 1.00 0.00 N +ATOM 2 H ALA A 1 -5.630 -1.718 -0.416 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.372 -2.669 -1.467 1.00 0.00 H +ATOM 4 H3 ALA A 1 -7.067 -2.420 0.068 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.184 -0.773 -1.181 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.337 -0.901 -2.225 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.497 -0.529 -0.465 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.407 -0.185 0.575 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.130 0.263 -0.856 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.070 -1.392 -0.617 1.00 0.00 H +ATOM 11 C ALA A 1 -6.241 0.428 -1.062 1.00 0.00 C +ATOM 12 O ALA A 1 -5.781 0.945 -2.085 1.00 0.00 O +HETATM 13 N H2D A 2 -6.044 0.966 0.140 1.00 0.00 N +HETATM 14 H H2D A 2 -6.338 0.392 0.882 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.028 1.966 0.448 1.00 0.00 C +HETATM 16 HA H2D A 2 -4.977 2.620 -0.424 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.499 2.759 1.698 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.260 3.407 1.294 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.963 2.118 2.421 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.347 3.603 2.263 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.065 4.933 2.027 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -2.835 5.217 2.540 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.261 6.171 2.440 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.405 4.137 3.192 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.440 3.988 3.513 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.388 3.120 3.088 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.284 2.057 3.352 1.00 0.00 H +HETATM 28 P H2D A 2 -5.217 6.186 1.100 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.613 6.204 1.609 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.426 7.408 1.413 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.002 5.464 -0.159 1.00 0.00 O +HETATM 32 C H2D A 2 -3.692 1.260 0.615 1.00 0.00 C +HETATM 33 O H2D A 2 -2.777 1.518 -0.153 1.00 0.00 O +HETATM 34 N H2D A 3 -3.619 0.418 1.652 1.00 0.00 N +HETATM 35 H H2D A 3 -4.513 0.176 2.090 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.600 -0.607 1.658 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.617 -0.105 1.564 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.626 -1.419 3.012 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.591 -1.467 3.327 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.148 -0.889 3.871 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.268 -2.770 2.897 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.561 -3.179 2.614 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.549 -4.419 2.174 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.467 -4.901 1.771 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.275 -4.879 2.102 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -3.034 -5.633 1.459 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.476 -3.880 2.570 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.418 -3.902 2.474 1.00 0.00 H +HETATM 49 P H2D A 3 -6.135 -2.209 2.844 1.00 0.00 P +HETATM 50 O1P H2D A 3 -6.130 -0.829 2.398 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.959 -3.082 2.019 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.160 -2.426 4.316 1.00 0.00 O +HETATM 53 C H2D A 3 -2.832 -1.504 0.414 1.00 0.00 C +HETATM 54 O H2D A 3 -3.938 -1.484 -0.068 1.00 0.00 O +HETATM 55 N H2D A 4 -1.950 -2.355 -0.088 1.00 0.00 N +HETATM 56 H H2D A 4 -0.970 -2.268 0.174 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.358 -3.534 -0.961 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.316 -3.821 -0.624 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.363 -3.042 -2.429 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.058 -2.244 -2.466 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.389 -2.687 -2.611 1.00 0.00 H +HETATM 62 CG H2D A 4 -2.608 -4.228 -3.273 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -3.783 -4.954 -3.383 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.447 -6.119 -4.112 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.189 -6.818 -4.321 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.132 -6.031 -4.378 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -1.590 -6.708 -4.940 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -1.583 -4.878 -3.886 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -0.536 -4.567 -3.930 1.00 0.00 H +HETATM 70 P H2D A 4 -5.472 -4.493 -2.893 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.130 -5.570 -3.673 1.00 0.00 O +HETATM 72 O2P H2D A 4 -5.594 -4.692 -1.434 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.768 -3.117 -3.379 1.00 0.00 O +HETATM 74 C H2D A 4 -1.612 -4.798 -0.556 1.00 0.00 C +HETATM 75 O H2D A 4 -2.233 -5.824 -0.677 1.00 0.00 O +ATOM 76 N ALA A 5 -0.399 -4.754 -0.016 1.00 0.00 N +ATOM 77 H ALA A 5 0.081 -3.871 0.019 1.00 0.00 H +ATOM 78 CA ALA A 5 0.209 -5.835 0.733 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.578 -6.192 1.394 1.00 0.00 H +ATOM 80 CB ALA A 5 0.691 -6.940 -0.287 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.482 -6.579 -0.929 1.00 0.00 H +ATOM 82 HB2 ALA A 5 0.944 -7.781 0.328 1.00 0.00 H +ATOM 83 HB3 ALA A 5 -0.110 -7.287 -0.925 1.00 0.00 H +ATOM 84 C ALA A 5 1.409 -5.328 1.603 1.00 0.00 C +ATOM 85 O ALA A 5 2.495 -5.999 1.571 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.161 -4.262 2.199 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.445 -1.201 2.557 1.00 0.00 N -ATOM 89 H ALA B 1 -0.023 -1.265 3.446 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.152 -1.956 1.967 1.00 0.00 H -ATOM 91 H3 ALA B 1 -1.361 -1.210 2.623 1.00 0.00 H -ATOM 92 CA ALA B 1 -0.093 0.167 1.957 1.00 0.00 C -ATOM 93 HA ALA B 1 -0.505 0.077 0.916 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.721 1.283 2.684 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.329 1.363 3.668 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -0.341 2.078 2.291 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -1.808 1.184 2.515 1.00 0.00 H -ATOM 98 C ALA B 1 1.397 0.202 1.511 1.00 0.00 C -ATOM 99 O ALA B 1 1.810 -0.676 0.725 1.00 0.00 O -HETATM 100 N H2D B 2 2.231 1.089 2.107 1.00 0.00 N -HETATM 101 H H2D B 2 1.820 1.884 2.470 1.00 0.00 H -HETATM 102 CA H2D B 2 3.618 1.166 1.696 1.00 0.00 C -HETATM 103 HA H2D B 2 3.803 1.145 0.666 1.00 0.00 H -HETATM 104 CB H2D B 2 4.158 2.597 2.181 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.262 3.171 1.889 1.00 0.00 H -HETATM 106 HB3 H2D B 2 4.179 2.580 3.386 1.00 0.00 H -HETATM 107 CG H2D B 2 5.503 3.054 1.736 1.00 0.00 C -HETATM 108 ND1 H2D B 2 6.255 4.220 2.060 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.257 4.294 1.151 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.887 5.110 1.193 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.203 3.330 0.283 1.00 0.00 N -HETATM 112 HE2 H2D B 2 7.805 3.045 -0.475 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.140 2.533 0.652 1.00 0.00 C -HETATM 114 HD2 H2D B 2 5.908 1.641 -0.004 1.00 0.00 H -HETATM 115 P H2D B 2 6.063 5.375 3.402 1.00 0.00 P -HETATM 116 O1P H2D B 2 4.925 5.232 4.348 1.00 0.00 O -HETATM 117 O2P H2D B 2 7.389 4.816 3.848 1.00 0.00 O -HETATM 118 O3P H2D B 2 6.009 6.501 2.468 1.00 0.00 O -HETATM 119 C H2D B 2 4.387 0.020 2.329 1.00 0.00 C -HETATM 120 O H2D B 2 5.490 -0.230 1.928 1.00 0.00 O -HETATM 121 N H2D B 3 3.859 -0.764 3.384 1.00 0.00 N -HETATM 122 H H2D B 3 2.910 -0.366 3.852 1.00 0.00 H -HETATM 123 CA H2D B 3 4.740 -1.696 4.104 1.00 0.00 C -HETATM 124 HA H2D B 3 5.665 -1.184 4.379 1.00 0.00 H -HETATM 125 CB H2D B 3 3.926 -2.118 5.365 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.565 -2.500 6.164 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.662 -1.094 5.632 1.00 0.00 H -HETATM 128 CG H2D B 3 2.646 -2.852 5.206 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.308 -2.370 5.339 1.00 0.00 N -HETATM 130 CE1 H2D B 3 0.541 -3.413 4.954 1.00 0.00 C -HETATM 131 HE1 H2D B 3 -0.561 -3.493 4.952 1.00 0.00 H -HETATM 132 NE2 H2D B 3 1.285 -4.360 4.401 1.00 0.00 N -HETATM 133 HE2 H2D B 3 0.989 -5.053 3.787 1.00 0.00 H -HETATM 134 CD2 H2D B 3 2.572 -4.065 4.601 1.00 0.00 C -HETATM 135 HD2 H2D B 3 3.431 -4.583 4.070 1.00 0.00 H -HETATM 136 P H2D B 3 0.539 -0.832 5.972 1.00 0.00 P -HETATM 137 O1P H2D B 3 1.427 -0.361 4.816 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.943 -1.040 5.667 1.00 0.00 O -HETATM 139 O3P H2D B 3 1.146 -0.779 7.319 1.00 0.00 O -HETATM 140 C H2D B 3 5.192 -2.900 3.269 1.00 0.00 C -HETATM 141 O H2D B 3 6.026 -3.704 3.771 1.00 0.00 O -HETATM 142 N H2D B 4 4.735 -3.147 2.080 1.00 0.00 N -HETATM 143 H H2D B 4 4.186 -2.353 1.731 1.00 0.00 H -HETATM 144 CA H2D B 4 4.850 -4.345 1.338 1.00 0.00 C -HETATM 145 HA H2D B 4 5.381 -5.152 2.001 1.00 0.00 H -HETATM 146 CB H2D B 4 3.431 -5.002 1.186 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.594 -6.021 0.853 1.00 0.00 H -HETATM 148 HB3 H2D B 4 2.920 -5.122 2.167 1.00 0.00 H -HETATM 149 CG H2D B 4 2.453 -4.256 0.321 1.00 0.00 C -HETATM 150 ND1 H2D B 4 1.043 -4.446 0.316 1.00 0.00 N -HETATM 151 CE1 H2D B 4 0.679 -3.789 -0.833 1.00 0.00 C -HETATM 152 HE1 H2D B 4 -0.358 -3.696 -1.079 1.00 0.00 H -HETATM 153 NE2 H2D B 4 1.701 -3.130 -1.396 1.00 0.00 N -HETATM 154 HE2 H2D B 4 1.527 -2.570 -2.114 1.00 0.00 H -HETATM 155 CD2 H2D B 4 2.795 -3.422 -0.685 1.00 0.00 C -HETATM 156 HD2 H2D B 4 3.820 -3.230 -1.075 1.00 0.00 H -HETATM 157 P H2D B 4 -0.103 -5.466 1.383 1.00 0.00 P -HETATM 158 O1P H2D B 4 -1.149 -6.235 0.723 1.00 0.00 O -HETATM 159 O2P H2D B 4 0.672 -6.250 2.402 1.00 0.00 O -HETATM 160 O3P H2D B 4 -0.396 -4.057 1.768 1.00 0.00 O -HETATM 161 C H2D B 4 5.791 -4.359 0.121 1.00 0.00 C -HETATM 162 O H2D B 4 5.791 -5.155 -0.743 1.00 0.00 O -ATOM 163 N ALA B 5 6.619 -3.247 -0.008 1.00 0.00 N -ATOM 164 H ALA B 5 6.426 -2.692 0.737 1.00 0.00 H -ATOM 165 CA ALA B 5 7.662 -3.039 -1.009 1.00 0.00 C -ATOM 166 HA ALA B 5 7.480 -3.294 -2.020 1.00 0.00 H -ATOM 167 CB ALA B 5 7.960 -1.555 -1.075 1.00 0.00 C -ATOM 168 HB1 ALA B 5 8.325 -1.305 -0.065 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.717 -1.634 -1.896 1.00 0.00 H -ATOM 170 HB3 ALA B 5 7.117 -0.908 -1.378 1.00 0.00 H -ATOM 171 C ALA B 5 8.950 -3.935 -0.750 1.00 0.00 C -ATOM 172 O ALA B 5 9.179 -4.262 0.401 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.585 -4.266 -1.777 1.00 0.00 O +ATOM 88 N ALA B 1 -0.152 1.296 -0.746 1.00 0.00 N +ATOM 89 H ALA B 1 0.360 0.659 -1.315 1.00 0.00 H +ATOM 90 H2 ALA B 1 -1.147 1.088 -0.784 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.141 1.079 0.150 1.00 0.00 H +ATOM 92 CA ALA B 1 0.174 2.681 -1.129 1.00 0.00 C +ATOM 93 HA ALA B 1 0.087 2.863 -2.200 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.802 3.718 -0.523 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.557 4.792 -0.693 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -1.712 3.507 -1.108 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -0.961 3.512 0.521 1.00 0.00 H +ATOM 98 C ALA B 1 1.672 2.927 -0.800 1.00 0.00 C +ATOM 99 O ALA B 1 2.455 2.034 -0.978 1.00 0.00 O +HETATM 100 N H2D B 2 2.049 4.166 -0.392 1.00 0.00 N +HETATM 101 H H2D B 2 1.371 4.890 -0.271 1.00 0.00 H +HETATM 102 CA H2D B 2 3.455 4.429 -0.161 1.00 0.00 C +HETATM 103 HA H2D B 2 3.984 3.759 -0.860 1.00 0.00 H +HETATM 104 CB H2D B 2 3.918 5.776 -0.731 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.316 6.052 -1.601 1.00 0.00 H +HETATM 106 HB3 H2D B 2 3.846 6.533 0.016 1.00 0.00 H +HETATM 107 CG H2D B 2 5.375 5.778 -1.265 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.009 6.810 -1.998 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.252 6.383 -2.225 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.951 6.922 -2.771 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.538 5.200 -1.640 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.394 4.664 -1.571 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.335 4.785 -1.052 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.304 3.998 -0.467 1.00 0.00 H +HETATM 115 P H2D B 2 5.379 8.409 -2.677 1.00 0.00 P +HETATM 116 O1P H2D B 2 4.392 8.756 -1.617 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.533 9.330 -2.932 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.876 7.684 -3.870 1.00 0.00 O +HETATM 119 C H2D B 2 4.020 4.013 1.241 1.00 0.00 C +HETATM 120 O H2D B 2 4.908 4.743 1.695 1.00 0.00 O +HETATM 121 N H2D B 3 3.553 2.951 1.864 1.00 0.00 N +HETATM 122 H H2D B 3 2.653 2.493 1.589 1.00 0.00 H +HETATM 123 CA H2D B 3 4.467 2.185 2.762 1.00 0.00 C +HETATM 124 HA H2D B 3 5.140 2.904 3.225 1.00 0.00 H +HETATM 125 CB H2D B 3 3.619 1.523 3.845 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.297 1.147 4.547 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.061 2.238 4.398 1.00 0.00 H +HETATM 128 CG H2D B 3 2.719 0.383 3.381 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.390 0.529 3.005 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.052 -0.672 2.583 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.093 -0.931 2.144 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.067 -1.528 2.609 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.052 -2.513 2.282 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.152 -0.849 3.182 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.198 -1.120 3.314 1.00 0.00 H +HETATM 136 P H2D B 3 0.371 2.049 3.180 1.00 0.00 P +HETATM 137 O1P H2D B 3 0.906 1.897 1.828 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.759 1.217 3.638 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.386 3.379 3.761 1.00 0.00 O +HETATM 140 C H2D B 3 5.356 1.110 2.082 1.00 0.00 C +HETATM 141 O H2D B 3 6.072 0.318 2.722 1.00 0.00 O +HETATM 142 N H2D B 4 5.153 1.031 0.760 1.00 0.00 N +HETATM 143 H H2D B 4 4.608 1.723 0.255 1.00 0.00 H +HETATM 144 CA H2D B 4 5.355 -0.217 0.012 1.00 0.00 C +HETATM 145 HA H2D B 4 5.574 -0.910 0.780 1.00 0.00 H +HETATM 146 CB H2D B 4 4.038 -0.554 -0.617 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.277 -0.303 0.048 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.890 -0.030 -1.524 1.00 0.00 H +HETATM 149 CG H2D B 4 3.820 -2.080 -0.868 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.687 -2.584 -1.449 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.671 -3.898 -1.220 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.821 -4.568 -1.491 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.636 -4.233 -0.371 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.428 -4.952 0.340 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.412 -3.108 -0.120 1.00 0.00 C +HETATM 156 HD2 H2D B 4 4.996 -2.982 0.786 1.00 0.00 H +HETATM 157 P H2D B 4 1.396 -1.655 -2.379 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.187 -0.287 -2.863 1.00 0.00 O +HETATM 159 O2P H2D B 4 1.141 -2.694 -3.371 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.834 -1.828 -0.967 1.00 0.00 O +HETATM 161 C H2D B 4 6.548 -0.258 -1.020 1.00 0.00 C +HETATM 162 O H2D B 4 6.888 -1.349 -1.484 1.00 0.00 O +ATOM 163 N ALA B 5 7.252 0.851 -1.240 1.00 0.00 N +ATOM 164 H ALA B 5 7.042 1.697 -0.716 1.00 0.00 H +ATOM 165 CA ALA B 5 8.336 0.972 -2.231 1.00 0.00 C +ATOM 166 HA ALA B 5 8.737 -0.062 -2.432 1.00 0.00 H +ATOM 167 CB ALA B 5 7.601 1.375 -3.530 1.00 0.00 C +ATOM 168 HB1 ALA B 5 7.175 2.355 -3.429 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.231 1.376 -4.424 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.790 0.633 -3.661 1.00 0.00 H +ATOM 171 C ALA B 5 9.541 1.897 -1.849 1.00 0.00 C +ATOM 172 O ALA B 5 10.660 1.487 -2.217 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.306 3.028 -1.295 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -4.934 1.213 -4.031 1.00 0.00 N -ATOM 2 H ALA A 1 -4.092 0.653 -3.749 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.370 0.766 -4.826 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.485 1.257 -3.219 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.529 2.606 -4.232 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.893 2.644 -5.172 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.741 3.525 -4.502 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.175 3.866 -3.590 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.327 4.304 -5.049 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.496 2.977 -5.033 1.00 0.00 H -ATOM 11 C ALA A 1 -3.653 2.981 -3.117 1.00 0.00 C -ATOM 12 O ALA A 1 -2.772 2.202 -2.758 1.00 0.00 O -HETATM 13 N H2D A 2 -3.739 4.165 -2.532 1.00 0.00 N -HETATM 14 H H2D A 2 -4.319 4.826 -2.978 1.00 0.00 H -HETATM 15 CA H2D A 2 -3.073 4.534 -1.274 1.00 0.00 C -HETATM 16 HA H2D A 2 -2.203 3.930 -1.327 1.00 0.00 H -HETATM 17 CB H2D A 2 -2.605 5.947 -1.293 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -3.335 6.607 -1.691 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -2.264 6.333 -0.367 1.00 0.00 H -HETATM 20 CG H2D A 2 -1.445 5.984 -2.246 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -1.392 6.003 -3.628 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -0.056 5.720 -3.962 1.00 0.00 C -HETATM 23 HE1 H2D A 2 0.219 5.458 -4.905 1.00 0.00 H -HETATM 24 NE2 H2D A 2 0.652 5.494 -2.914 1.00 0.00 N -HETATM 25 HE2 H2D A 2 1.519 4.792 -2.907 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -0.227 5.593 -1.801 1.00 0.00 C -HETATM 27 HD2 H2D A 2 0.024 5.227 -0.812 1.00 0.00 H -HETATM 28 P H2D A 2 -2.831 6.280 -4.797 1.00 0.00 P -HETATM 29 O1P H2D A 2 -2.553 4.903 -5.285 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.156 6.553 -4.143 1.00 0.00 O -HETATM 31 O3P H2D A 2 -2.111 7.394 -5.322 1.00 0.00 O -HETATM 32 C H2D A 2 -3.819 3.952 0.021 1.00 0.00 C -HETATM 33 O H2D A 2 -3.705 4.565 1.102 1.00 0.00 O -HETATM 34 N H2D A 3 -4.456 2.834 -0.085 1.00 0.00 N -HETATM 35 H H2D A 3 -4.838 2.497 -0.973 1.00 0.00 H -HETATM 36 CA H2D A 3 -4.343 1.749 0.980 1.00 0.00 C -HETATM 37 HA H2D A 3 -3.912 2.285 1.788 1.00 0.00 H -HETATM 38 CB H2D A 3 -5.703 1.066 1.228 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -5.809 0.613 2.190 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -6.464 1.921 1.270 1.00 0.00 H -HETATM 41 CG H2D A 3 -6.188 0.156 0.264 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -6.979 0.395 -0.916 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -7.103 -0.818 -1.569 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -7.760 -1.062 -2.466 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -6.398 -1.702 -0.837 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -6.153 -2.581 -1.272 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -5.787 -1.145 0.253 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -5.047 -1.637 0.816 1.00 0.00 H -HETATM 49 P H2D A 3 -7.820 1.931 -1.384 1.00 0.00 P -HETATM 50 O1P H2D A 3 -8.852 1.445 -2.289 1.00 0.00 O -HETATM 51 O2P H2D A 3 -8.113 2.803 -0.277 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.412 1.887 -1.853 1.00 0.00 O -HETATM 53 C H2D A 3 -3.291 0.606 0.761 1.00 0.00 C -HETATM 54 O H2D A 3 -3.055 -0.218 1.653 1.00 0.00 O -HETATM 55 N H2D A 4 -2.595 0.609 -0.369 1.00 0.00 N -HETATM 56 H H2D A 4 -2.867 1.324 -0.965 1.00 0.00 H -HETATM 57 CA H2D A 4 -1.997 -0.566 -0.913 1.00 0.00 C -HETATM 58 HA H2D A 4 -1.718 -1.260 -0.173 1.00 0.00 H -HETATM 59 CB H2D A 4 -3.082 -1.156 -1.862 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -4.088 -0.699 -1.595 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -2.989 -0.886 -2.948 1.00 0.00 H -HETATM 62 CG H2D A 4 -3.253 -2.636 -1.854 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -4.059 -3.438 -2.662 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.809 -4.676 -2.345 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.087 -5.564 -2.961 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.956 -4.744 -1.293 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -2.517 -5.572 -0.907 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -2.661 -3.458 -0.995 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -1.876 -3.214 -0.267 1.00 0.00 H -HETATM 70 P H2D A 4 -5.129 -2.831 -4.066 1.00 0.00 P -HETATM 71 O1P H2D A 4 -4.459 -3.804 -4.967 1.00 0.00 O -HETATM 72 O2P H2D A 4 -6.232 -3.322 -3.209 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.242 -1.420 -4.513 1.00 0.00 O -HETATM 74 C H2D A 4 -0.675 -0.285 -1.656 1.00 0.00 C -HETATM 75 O H2D A 4 -0.075 -1.208 -2.282 1.00 0.00 O -ATOM 76 N ALA A 5 -0.184 0.964 -1.609 1.00 0.00 N -ATOM 77 H ALA A 5 -0.667 1.744 -1.063 1.00 0.00 H -ATOM 78 CA ALA A 5 1.115 1.415 -2.114 1.00 0.00 C -ATOM 79 HA ALA A 5 1.799 0.587 -1.818 1.00 0.00 H -ATOM 80 CB ALA A 5 0.963 1.544 -3.644 1.00 0.00 C -ATOM 81 HB1 ALA A 5 0.943 0.566 -4.207 1.00 0.00 H -ATOM 82 HB2 ALA A 5 -0.002 2.041 -3.742 1.00 0.00 H -ATOM 83 HB3 ALA A 5 1.751 2.147 -4.023 1.00 0.00 H -ATOM 84 C ALA A 5 1.502 2.697 -1.365 1.00 0.00 C -ATOM 85 O ALA A 5 2.234 3.548 -1.888 1.00 0.00 O -ATOM 86 OXT ALA A 5 0.968 2.903 -0.230 1.00 0.00 O +ATOM 1 N ALA A 1 -6.581 -2.204 -0.544 1.00 0.00 N +ATOM 2 H ALA A 1 -6.096 -2.842 -1.165 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.263 -2.682 0.017 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.845 -1.919 0.097 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.207 -1.030 -1.188 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.243 -1.279 -2.181 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.599 -0.834 -0.698 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.610 -0.654 0.384 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -8.955 0.051 -1.258 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.191 -1.674 -0.977 1.00 0.00 H +ATOM 11 C ALA A 1 -6.321 0.257 -1.089 1.00 0.00 C +ATOM 12 O ALA A 1 -6.043 0.886 -2.129 1.00 0.00 O +HETATM 13 N H2D A 2 -6.110 0.829 0.112 1.00 0.00 N +HETATM 14 H H2D A 2 -6.318 0.365 0.961 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.058 1.887 0.400 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.041 2.560 -0.494 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.451 2.608 1.687 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.275 3.223 1.464 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.713 1.878 2.425 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.358 3.504 2.223 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.118 4.816 1.938 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -2.898 5.187 2.353 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.606 6.230 2.383 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.378 4.191 2.994 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.465 4.138 3.391 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.301 3.150 2.986 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.070 2.147 3.359 1.00 0.00 H +HETATM 28 P H2D A 2 -5.325 5.978 1.124 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.682 5.700 1.619 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.726 7.345 1.446 1.00 0.00 O +HETATM 31 O3P H2D A 2 -4.948 5.388 -0.162 1.00 0.00 O +HETATM 32 C H2D A 2 -3.711 1.254 0.517 1.00 0.00 C +HETATM 33 O H2D A 2 -2.820 1.488 -0.275 1.00 0.00 O +HETATM 34 N H2D A 3 -3.636 0.469 1.575 1.00 0.00 N +HETATM 35 H H2D A 3 -4.476 0.300 2.141 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.670 -0.663 1.633 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.684 -0.268 1.665 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.762 -1.424 2.951 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.794 -1.373 3.332 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.390 -0.913 3.723 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.227 -2.873 2.888 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.536 -3.229 2.591 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.412 -4.508 2.153 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.220 -4.919 1.495 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.169 -4.984 2.119 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.834 -5.799 1.567 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.406 -3.944 2.654 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.408 -3.853 2.540 1.00 0.00 H +HETATM 49 P H2D A 3 -6.084 -2.312 2.779 1.00 0.00 P +HETATM 50 O1P H2D A 3 -6.085 -0.915 2.380 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.852 -3.233 1.944 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.988 -2.538 4.248 1.00 0.00 O +HETATM 53 C H2D A 3 -2.961 -1.573 0.417 1.00 0.00 C +HETATM 54 O H2D A 3 -4.074 -1.587 0.042 1.00 0.00 O +HETATM 55 N H2D A 4 -2.036 -2.346 -0.052 1.00 0.00 N +HETATM 56 H H2D A 4 -1.058 -2.086 0.066 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.385 -3.467 -0.926 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.365 -3.728 -0.572 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.365 -3.037 -2.408 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.041 -2.221 -2.589 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.372 -2.675 -2.619 1.00 0.00 H +HETATM 62 CG H2D A 4 -2.594 -4.193 -3.291 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -3.807 -4.772 -3.589 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.523 -5.924 -4.199 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.223 -6.678 -4.593 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.162 -6.076 -4.411 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -1.725 -6.966 -4.711 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -1.574 -4.932 -3.887 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -0.530 -4.726 -3.810 1.00 0.00 H +HETATM 70 P H2D A 4 -5.532 -4.255 -3.021 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.204 -5.227 -3.933 1.00 0.00 O +HETATM 72 O2P H2D A 4 -5.549 -4.628 -1.605 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.762 -2.825 -3.344 1.00 0.00 O +HETATM 74 C H2D A 4 -1.668 -4.777 -0.578 1.00 0.00 C +HETATM 75 O H2D A 4 -2.258 -5.838 -0.574 1.00 0.00 O +ATOM 76 N ALA A 5 -0.378 -4.672 -0.184 1.00 0.00 N +ATOM 77 H ALA A 5 0.078 -3.792 -0.237 1.00 0.00 H +ATOM 78 CA ALA A 5 0.290 -5.663 0.589 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.462 -6.120 1.198 1.00 0.00 H +ATOM 80 CB ALA A 5 0.807 -6.768 -0.316 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.852 -6.516 -0.637 1.00 0.00 H +ATOM 82 HB2 ALA A 5 0.918 -7.648 0.387 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.117 -6.970 -1.213 1.00 0.00 H +ATOM 84 C ALA A 5 1.310 -5.193 1.593 1.00 0.00 C +ATOM 85 O ALA A 5 2.309 -5.910 1.789 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.078 -4.134 2.240 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.381 -0.855 2.977 1.00 0.00 N -ATOM 89 H ALA B 1 0.223 -0.840 3.777 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.223 -1.784 2.627 1.00 0.00 H -ATOM 91 H3 ALA B 1 -1.368 -0.883 3.218 1.00 0.00 H -ATOM 92 CA ALA B 1 -0.158 0.218 1.967 1.00 0.00 C -ATOM 93 HA ALA B 1 -0.706 0.008 1.089 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.688 1.550 2.424 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.162 1.974 3.316 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -0.682 2.379 1.647 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -1.758 1.496 2.726 1.00 0.00 H -ATOM 98 C ALA B 1 1.329 0.184 1.649 1.00 0.00 C -ATOM 99 O ALA B 1 1.725 -0.470 0.717 1.00 0.00 O -HETATM 100 N H2D B 2 2.124 0.939 2.344 1.00 0.00 N -HETATM 101 H H2D B 2 1.795 1.463 3.106 1.00 0.00 H -HETATM 102 CA H2D B 2 3.582 1.020 2.065 1.00 0.00 C -HETATM 103 HA H2D B 2 3.676 1.029 0.949 1.00 0.00 H -HETATM 104 CB H2D B 2 4.113 2.363 2.484 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.310 3.177 2.286 1.00 0.00 H -HETATM 106 HB3 H2D B 2 4.304 2.327 3.551 1.00 0.00 H -HETATM 107 CG H2D B 2 5.401 2.749 1.743 1.00 0.00 C -HETATM 108 ND1 H2D B 2 6.326 3.770 2.049 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.207 3.843 1.016 1.00 0.00 C -HETATM 110 HE1 H2D B 2 8.033 4.561 0.961 1.00 0.00 H -HETATM 111 NE2 H2D B 2 6.946 2.921 0.067 1.00 0.00 N -HETATM 112 HE2 H2D B 2 7.317 2.892 -0.881 1.00 0.00 H -HETATM 113 CD2 H2D B 2 5.811 2.227 0.521 1.00 0.00 C -HETATM 114 HD2 H2D B 2 5.266 1.427 -0.051 1.00 0.00 H -HETATM 115 P H2D B 2 6.354 4.888 3.546 1.00 0.00 P -HETATM 116 O1P H2D B 2 5.930 3.843 4.533 1.00 0.00 O -HETATM 117 O2P H2D B 2 7.799 5.122 3.418 1.00 0.00 O -HETATM 118 O3P H2D B 2 5.511 6.078 3.289 1.00 0.00 O -HETATM 119 C H2D B 2 4.265 -0.282 2.560 1.00 0.00 C -HETATM 120 O H2D B 2 5.262 -0.760 2.026 1.00 0.00 O -HETATM 121 N H2D B 3 3.732 -0.974 3.610 1.00 0.00 N -HETATM 122 H H2D B 3 2.931 -0.479 4.081 1.00 0.00 H -HETATM 123 CA H2D B 3 4.420 -1.937 4.498 1.00 0.00 C -HETATM 124 HA H2D B 3 5.432 -1.629 4.899 1.00 0.00 H -HETATM 125 CB H2D B 3 3.576 -2.034 5.733 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.114 -2.556 6.489 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.404 -0.922 6.047 1.00 0.00 H -HETATM 128 CG H2D B 3 2.207 -2.856 5.640 1.00 0.00 C -HETATM 129 ND1 H2D B 3 0.949 -2.345 5.691 1.00 0.00 N -HETATM 130 CE1 H2D B 3 0.101 -3.301 5.224 1.00 0.00 C -HETATM 131 HE1 H2D B 3 -0.946 -3.131 5.073 1.00 0.00 H -HETATM 132 NE2 H2D B 3 0.820 -4.416 4.947 1.00 0.00 N -HETATM 133 HE2 H2D B 3 0.472 -5.021 4.227 1.00 0.00 H -HETATM 134 CD2 H2D B 3 2.140 -4.104 5.149 1.00 0.00 C -HETATM 135 HD2 H2D B 3 2.993 -4.585 4.693 1.00 0.00 H -HETATM 136 P H2D B 3 0.413 -0.660 6.252 1.00 0.00 P -HETATM 137 O1P H2D B 3 1.216 -0.085 5.146 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.999 -0.866 5.900 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.909 -0.832 7.641 1.00 0.00 O -HETATM 140 C H2D B 3 4.877 -3.300 3.932 1.00 0.00 C -HETATM 141 O H2D B 3 5.523 -4.106 4.670 1.00 0.00 O -HETATM 142 N H2D B 4 4.731 -3.527 2.645 1.00 0.00 N -HETATM 143 H H2D B 4 4.295 -2.828 2.030 1.00 0.00 H -HETATM 144 CA H2D B 4 5.013 -4.730 1.956 1.00 0.00 C -HETATM 145 HA H2D B 4 5.460 -5.507 2.600 1.00 0.00 H -HETATM 146 CB H2D B 4 3.607 -5.267 1.435 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.769 -6.277 0.955 1.00 0.00 H -HETATM 148 HB3 H2D B 4 2.953 -5.295 2.315 1.00 0.00 H -HETATM 149 CG H2D B 4 2.786 -4.403 0.489 1.00 0.00 C -HETATM 150 ND1 H2D B 4 1.403 -4.286 0.370 1.00 0.00 N -HETATM 151 CE1 H2D B 4 1.189 -3.412 -0.637 1.00 0.00 C -HETATM 152 HE1 H2D B 4 0.234 -2.973 -0.799 1.00 0.00 H -HETATM 153 NE2 H2D B 4 2.272 -2.994 -1.147 1.00 0.00 N -HETATM 154 HE2 H2D B 4 2.305 -2.259 -1.803 1.00 0.00 H -HETATM 155 CD2 H2D B 4 3.337 -3.613 -0.485 1.00 0.00 C -HETATM 156 HD2 H2D B 4 4.394 -3.402 -0.655 1.00 0.00 H -HETATM 157 P H2D B 4 0.043 -4.898 1.531 1.00 0.00 P -HETATM 158 O1P H2D B 4 -0.691 -5.435 0.392 1.00 0.00 O -HETATM 159 O2P H2D B 4 0.380 -5.846 2.540 1.00 0.00 O -HETATM 160 O3P H2D B 4 -0.168 -3.491 1.913 1.00 0.00 O -HETATM 161 C H2D B 4 6.109 -4.578 0.874 1.00 0.00 C -HETATM 162 O H2D B 4 6.451 -5.533 0.137 1.00 0.00 O -ATOM 163 N ALA B 5 6.819 -3.448 0.632 1.00 0.00 N -ATOM 164 H ALA B 5 6.808 -2.670 1.332 1.00 0.00 H -ATOM 165 CA ALA B 5 7.784 -3.167 -0.496 1.00 0.00 C -ATOM 166 HA ALA B 5 7.421 -3.812 -1.326 1.00 0.00 H -ATOM 167 CB ALA B 5 7.585 -1.708 -0.787 1.00 0.00 C -ATOM 168 HB1 ALA B 5 8.011 -1.150 0.078 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.296 -1.381 -1.511 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.547 -1.430 -1.224 1.00 0.00 H -ATOM 171 C ALA B 5 9.220 -3.564 -0.149 1.00 0.00 C -ATOM 172 O ALA B 5 9.582 -3.757 1.071 1.00 0.00 O -ATOM 173 OXT ALA B 5 10.018 -3.789 -1.100 1.00 0.00 O +ATOM 88 N ALA B 1 -0.108 1.465 -0.850 1.00 0.00 N +ATOM 89 H ALA B 1 0.394 0.849 -1.446 1.00 0.00 H +ATOM 90 H2 ALA B 1 -1.069 1.206 -1.047 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.159 1.254 0.100 1.00 0.00 H +ATOM 92 CA ALA B 1 0.249 2.844 -1.269 1.00 0.00 C +ATOM 93 HA ALA B 1 0.123 2.906 -2.328 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.588 3.866 -0.612 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.323 4.892 -0.915 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -1.613 3.710 -0.898 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -0.502 3.738 0.459 1.00 0.00 H +ATOM 98 C ALA B 1 1.756 3.074 -0.922 1.00 0.00 C +ATOM 99 O ALA B 1 2.581 2.191 -1.090 1.00 0.00 O +HETATM 100 N H2D B 2 2.167 4.211 -0.400 1.00 0.00 N +HETATM 101 H H2D B 2 1.418 4.774 -0.096 1.00 0.00 H +HETATM 102 CA H2D B 2 3.561 4.567 -0.222 1.00 0.00 C +HETATM 103 HA H2D B 2 4.148 4.001 -1.013 1.00 0.00 H +HETATM 104 CB H2D B 2 3.959 6.020 -0.693 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.213 6.354 -1.478 1.00 0.00 H +HETATM 106 HB3 H2D B 2 3.923 6.679 0.191 1.00 0.00 H +HETATM 107 CG H2D B 2 5.395 5.983 -1.386 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.971 6.883 -2.239 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.215 6.494 -2.530 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.938 7.129 -3.043 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.480 5.321 -1.927 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.287 4.781 -1.892 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.404 5.054 -1.116 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.350 4.279 -0.434 1.00 0.00 H +HETATM 115 P H2D B 2 5.172 8.385 -2.895 1.00 0.00 P +HETATM 116 O1P H2D B 2 4.144 8.957 -1.965 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.488 9.070 -2.982 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.650 7.641 -4.077 1.00 0.00 O +HETATM 119 C H2D B 2 4.197 4.090 1.066 1.00 0.00 C +HETATM 120 O H2D B 2 5.157 4.671 1.557 1.00 0.00 O +HETATM 121 N H2D B 3 3.663 3.113 1.800 1.00 0.00 N +HETATM 122 H H2D B 3 2.743 2.732 1.519 1.00 0.00 H +HETATM 123 CA H2D B 3 4.500 2.347 2.769 1.00 0.00 C +HETATM 124 HA H2D B 3 5.207 2.962 3.301 1.00 0.00 H +HETATM 125 CB H2D B 3 3.641 1.570 3.843 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.307 1.182 4.603 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.027 2.331 4.348 1.00 0.00 H +HETATM 128 CG H2D B 3 2.820 0.472 3.378 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.487 0.491 2.858 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.279 -0.773 2.488 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.371 -1.141 2.078 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.278 -1.594 2.792 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.255 -2.590 2.664 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.284 -0.824 3.355 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.217 -1.186 3.686 1.00 0.00 H +HETATM 136 P H2D B 3 0.281 1.972 3.149 1.00 0.00 P +HETATM 137 O1P H2D B 3 0.771 1.914 1.704 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.661 0.966 3.715 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.224 3.268 3.785 1.00 0.00 O +HETATM 140 C H2D B 3 5.388 1.338 1.980 1.00 0.00 C +HETATM 141 O H2D B 3 6.212 0.737 2.554 1.00 0.00 O +HETATM 142 N H2D B 4 5.314 1.228 0.644 1.00 0.00 N +HETATM 143 H H2D B 4 4.753 1.914 0.136 1.00 0.00 H +HETATM 144 CA H2D B 4 5.462 -0.095 -0.001 1.00 0.00 C +HETATM 145 HA H2D B 4 5.665 -0.859 0.688 1.00 0.00 H +HETATM 146 CB H2D B 4 4.043 -0.483 -0.546 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.289 0.018 0.051 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.875 -0.075 -1.548 1.00 0.00 H +HETATM 149 CG H2D B 4 3.652 -1.964 -0.572 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.662 -2.469 -1.368 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.699 -3.791 -1.160 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.831 -4.359 -1.537 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.633 -4.159 -0.225 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.665 -5.015 0.357 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.291 -3.016 0.091 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.110 -2.893 0.816 1.00 0.00 H +HETATM 157 P H2D B 4 1.287 -1.552 -2.201 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.205 -0.202 -2.765 1.00 0.00 O +HETATM 159 O2P H2D B 4 1.403 -2.684 -3.177 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.640 -1.760 -0.908 1.00 0.00 O +HETATM 161 C H2D B 4 6.620 -0.214 -1.101 1.00 0.00 C +HETATM 162 O H2D B 4 6.809 -1.219 -1.772 1.00 0.00 O +ATOM 163 N ALA B 5 7.428 0.891 -1.327 1.00 0.00 N +ATOM 164 H ALA B 5 7.280 1.600 -0.636 1.00 0.00 H +ATOM 165 CA ALA B 5 8.393 1.109 -2.427 1.00 0.00 C +ATOM 166 HA ALA B 5 8.947 0.189 -2.786 1.00 0.00 H +ATOM 167 CB ALA B 5 7.425 1.465 -3.593 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.787 2.287 -3.266 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.022 1.741 -4.484 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.728 0.624 -3.821 1.00 0.00 H +ATOM 171 C ALA B 5 9.478 2.161 -2.050 1.00 0.00 C +ATOM 172 O ALA B 5 10.659 1.930 -2.369 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.150 3.234 -1.502 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -5.220 1.456 -3.910 1.00 0.00 N -ATOM 2 H ALA A 1 -4.558 0.780 -3.529 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.679 1.060 -4.734 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.894 1.622 -3.189 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.489 2.646 -4.308 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.959 2.349 -5.196 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.464 3.753 -4.687 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.085 4.133 -3.895 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.864 4.534 -5.177 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.115 3.342 -5.490 1.00 0.00 H -ATOM 11 C ALA A 1 -3.467 3.029 -3.231 1.00 0.00 C -ATOM 12 O ALA A 1 -2.702 2.206 -2.883 1.00 0.00 O -HETATM 13 N H2D A 2 -3.648 4.116 -2.494 1.00 0.00 N -HETATM 14 H H2D A 2 -4.335 4.853 -2.683 1.00 0.00 H -HETATM 15 CA H2D A 2 -2.894 4.441 -1.354 1.00 0.00 C -HETATM 16 HA H2D A 2 -1.964 3.840 -1.416 1.00 0.00 H -HETATM 17 CB H2D A 2 -2.542 5.970 -1.370 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -3.381 6.539 -1.712 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -2.366 6.310 -0.378 1.00 0.00 H -HETATM 20 CG H2D A 2 -1.253 6.167 -2.146 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -1.080 6.396 -3.500 1.00 0.00 N -HETATM 22 CE1 H2D A 2 0.254 6.301 -3.715 1.00 0.00 C -HETATM 23 HE1 H2D A 2 0.757 6.286 -4.670 1.00 0.00 H -HETATM 24 NE2 H2D A 2 0.810 5.828 -2.579 1.00 0.00 N -HETATM 25 HE2 H2D A 2 1.691 5.236 -2.569 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -0.073 5.796 -1.606 1.00 0.00 C -HETATM 27 HD2 H2D A 2 0.127 5.271 -0.697 1.00 0.00 H -HETATM 28 P H2D A 2 -2.458 6.464 -4.715 1.00 0.00 P -HETATM 29 O1P H2D A 2 -2.355 5.066 -5.070 1.00 0.00 O -HETATM 30 O2P H2D A 2 -3.805 6.926 -4.167 1.00 0.00 O -HETATM 31 O3P H2D A 2 -1.710 7.388 -5.578 1.00 0.00 O -HETATM 32 C H2D A 2 -3.365 3.880 0.038 1.00 0.00 C -HETATM 33 O H2D A 2 -2.691 4.143 1.113 1.00 0.00 O -HETATM 34 N H2D A 3 -4.472 3.123 0.081 1.00 0.00 N -HETATM 35 H H2D A 3 -5.030 3.021 -0.747 1.00 0.00 H -HETATM 36 CA H2D A 3 -4.474 2.052 1.072 1.00 0.00 C -HETATM 37 HA H2D A 3 -4.088 2.496 1.974 1.00 0.00 H -HETATM 38 CB H2D A 3 -5.903 1.610 1.298 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -6.052 1.069 2.278 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -6.423 2.583 1.382 1.00 0.00 H -HETATM 41 CG H2D A 3 -6.412 0.619 0.290 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -7.146 0.873 -0.849 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -7.367 -0.300 -1.486 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -7.987 -0.419 -2.383 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -6.645 -1.284 -0.898 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -6.783 -2.282 -1.174 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -6.098 -0.749 0.221 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -5.533 -1.282 0.979 1.00 0.00 H -HETATM 49 P H2D A 3 -7.951 2.347 -1.341 1.00 0.00 P -HETATM 50 O1P H2D A 3 -8.856 1.879 -2.382 1.00 0.00 O -HETATM 51 O2P H2D A 3 -8.542 3.153 -0.212 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.565 2.512 -1.732 1.00 0.00 O -HETATM 53 C H2D A 3 -3.503 0.895 0.781 1.00 0.00 C -HETATM 54 O H2D A 3 -3.259 -0.039 1.571 1.00 0.00 O -HETATM 55 N H2D A 4 -2.937 0.881 -0.372 1.00 0.00 N -HETATM 56 H H2D A 4 -3.241 1.581 -1.026 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.196 -0.248 -0.968 1.00 0.00 C -HETATM 58 HA H2D A 4 -1.982 -0.923 -0.161 1.00 0.00 H -HETATM 59 CB H2D A 4 -3.175 -0.908 -2.016 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -4.119 -0.390 -1.855 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -3.008 -0.543 -3.005 1.00 0.00 H -HETATM 62 CG H2D A 4 -3.366 -2.406 -2.029 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -4.147 -3.195 -2.857 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.926 -4.438 -2.454 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.380 -5.264 -2.876 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.868 -4.483 -1.611 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -2.341 -5.281 -1.214 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -2.563 -3.215 -1.320 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -1.703 -2.968 -0.754 1.00 0.00 H -HETATM 70 P H2D A 4 -5.547 -2.728 -3.949 1.00 0.00 P -HETATM 71 O1P H2D A 4 -5.116 -3.660 -5.017 1.00 0.00 O -HETATM 72 O2P H2D A 4 -6.576 -3.124 -2.927 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.561 -1.305 -4.414 1.00 0.00 O -HETATM 74 C H2D A 4 -0.804 -0.020 -1.644 1.00 0.00 C -HETATM 75 O H2D A 4 -0.316 -0.911 -2.387 1.00 0.00 O -ATOM 76 N ALA A 5 -0.256 1.152 -1.463 1.00 0.00 N -ATOM 77 H ALA A 5 -0.686 1.757 -0.758 1.00 0.00 H -ATOM 78 CA ALA A 5 0.879 1.671 -2.242 1.00 0.00 C -ATOM 79 HA ALA A 5 1.552 0.863 -2.388 1.00 0.00 H -ATOM 80 CB ALA A 5 0.430 2.214 -3.623 1.00 0.00 C -ATOM 81 HB1 ALA A 5 0.047 1.304 -4.117 1.00 0.00 H -ATOM 82 HB2 ALA A 5 -0.446 2.884 -3.643 1.00 0.00 H -ATOM 83 HB3 ALA A 5 1.307 2.573 -4.256 1.00 0.00 H -ATOM 84 C ALA A 5 1.597 2.775 -1.437 1.00 0.00 C -ATOM 85 O ALA A 5 2.446 3.483 -1.967 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.209 2.939 -0.262 1.00 0.00 O +ATOM 1 N ALA A 1 -6.531 -2.164 -0.510 1.00 0.00 N +ATOM 2 H ALA A 1 -7.265 -2.847 -0.270 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.046 -1.932 0.355 1.00 0.00 H +ATOM 4 H3 ALA A 1 -5.771 -2.449 -1.086 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.088 -0.954 -1.193 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.032 -1.112 -2.278 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.571 -0.658 -0.791 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.714 -0.621 0.281 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -8.860 0.307 -1.269 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.155 -1.481 -1.144 1.00 0.00 H +ATOM 11 C ALA A 1 -6.243 0.294 -1.033 1.00 0.00 C +ATOM 12 O ALA A 1 -5.861 0.924 -2.009 1.00 0.00 O +HETATM 13 N H2D A 2 -6.065 0.909 0.169 1.00 0.00 N +HETATM 14 H H2D A 2 -6.450 0.406 0.925 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.007 1.932 0.376 1.00 0.00 C +HETATM 16 HA H2D A 2 -4.924 2.723 -0.439 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.389 2.738 1.629 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.305 3.284 1.548 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.517 2.006 2.465 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.316 3.648 2.108 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.172 5.012 1.774 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -2.941 5.335 2.098 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.482 6.288 2.073 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.341 4.300 2.742 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.481 4.315 3.201 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.173 3.216 2.675 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.002 2.238 3.053 1.00 0.00 H +HETATM 28 P H2D A 2 -5.507 6.093 1.066 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.865 6.020 1.572 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.773 7.308 1.340 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.237 5.514 -0.261 1.00 0.00 O +HETATM 32 C H2D A 2 -3.614 1.277 0.446 1.00 0.00 C +HETATM 33 O H2D A 2 -2.729 1.347 -0.434 1.00 0.00 O +HETATM 34 N H2D A 3 -3.517 0.434 1.475 1.00 0.00 N +HETATM 35 H H2D A 3 -4.434 0.259 1.994 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.572 -0.719 1.425 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.591 -0.253 1.319 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.666 -1.451 2.779 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.664 -1.457 3.184 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.281 -0.915 3.464 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.150 -2.848 2.664 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.478 -3.289 2.541 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.433 -4.575 2.181 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.316 -5.240 2.033 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.181 -4.960 2.068 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.856 -5.714 1.441 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.371 -3.901 2.354 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.308 -3.668 2.096 1.00 0.00 H +HETATM 49 P H2D A 3 -6.045 -2.444 2.868 1.00 0.00 P +HETATM 50 O1P H2D A 3 -5.985 -1.024 2.471 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.880 -3.313 1.969 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.997 -2.734 4.304 1.00 0.00 O +HETATM 53 C H2D A 3 -2.868 -1.623 0.223 1.00 0.00 C +HETATM 54 O H2D A 3 -3.975 -1.633 -0.170 1.00 0.00 O +HETATM 55 N H2D A 4 -1.858 -2.344 -0.222 1.00 0.00 N +HETATM 56 H H2D A 4 -0.877 -2.101 -0.158 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.303 -3.605 -1.000 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.256 -3.967 -0.717 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.356 -3.102 -2.465 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.028 -2.216 -2.650 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.331 -2.727 -2.714 1.00 0.00 H +HETATM 62 CG H2D A 4 -2.702 -4.172 -3.483 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -3.897 -4.860 -3.665 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.563 -6.025 -4.226 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.314 -6.778 -4.371 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.269 -6.108 -4.466 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -1.791 -6.876 -4.862 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -1.718 -4.902 -4.054 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -0.636 -4.628 -3.943 1.00 0.00 H +HETATM 70 P H2D A 4 -5.608 -4.194 -3.365 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.073 -5.079 -4.448 1.00 0.00 O +HETATM 72 O2P H2D A 4 -5.664 -4.773 -1.988 1.00 0.00 O +HETATM 73 O3P H2D A 4 -6.162 -2.839 -3.345 1.00 0.00 O +HETATM 74 C H2D A 4 -1.524 -4.914 -0.725 1.00 0.00 C +HETATM 75 O H2D A 4 -2.036 -6.053 -0.941 1.00 0.00 O +ATOM 76 N ALA A 5 -0.281 -4.824 -0.199 1.00 0.00 N +ATOM 77 H ALA A 5 0.045 -3.884 -0.070 1.00 0.00 H +ATOM 78 CA ALA A 5 0.414 -5.953 0.559 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.356 -6.367 1.156 1.00 0.00 H +ATOM 80 CB ALA A 5 0.907 -7.053 -0.428 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.383 -6.615 -1.247 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.539 -7.752 0.034 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.082 -7.581 -0.803 1.00 0.00 H +ATOM 84 C ALA A 5 1.522 -5.375 1.538 1.00 0.00 C +ATOM 85 O ALA A 5 2.594 -6.025 1.617 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.378 -4.246 2.113 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.463 -0.745 2.745 1.00 0.00 N -ATOM 89 H ALA B 1 -0.400 -0.754 3.771 1.00 0.00 H -ATOM 90 H2 ALA B 1 0.074 -1.558 2.416 1.00 0.00 H -ATOM 91 H3 ALA B 1 -1.397 -0.917 2.444 1.00 0.00 H -ATOM 92 CA ALA B 1 -0.017 0.451 2.015 1.00 0.00 C -ATOM 93 HA ALA B 1 -0.404 0.286 1.041 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.599 1.793 2.548 1.00 0.00 C -ATOM 95 HB1 ALA B 1 0.004 2.148 3.425 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -0.484 2.557 1.790 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -1.700 1.697 2.736 1.00 0.00 H -ATOM 98 C ALA B 1 1.486 0.398 1.781 1.00 0.00 C -ATOM 99 O ALA B 1 1.936 -0.503 1.157 1.00 0.00 O -HETATM 100 N H2D B 2 2.269 1.243 2.441 1.00 0.00 N -HETATM 101 H H2D B 2 1.838 2.084 2.857 1.00 0.00 H -HETATM 102 CA H2D B 2 3.684 1.153 2.483 1.00 0.00 C -HETATM 103 HA H2D B 2 3.973 0.885 1.459 1.00 0.00 H -HETATM 104 CB H2D B 2 4.301 2.521 2.863 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.699 3.397 2.720 1.00 0.00 H -HETATM 106 HB3 H2D B 2 4.630 2.432 3.926 1.00 0.00 H -HETATM 107 CG H2D B 2 5.574 2.845 2.136 1.00 0.00 C -HETATM 108 ND1 H2D B 2 6.648 3.657 2.499 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.484 3.625 1.432 1.00 0.00 C -HETATM 110 HE1 H2D B 2 8.345 4.263 1.410 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.028 2.886 0.445 1.00 0.00 N -HETATM 112 HE2 H2D B 2 7.450 2.791 -0.438 1.00 0.00 H -HETATM 113 CD2 H2D B 2 5.788 2.471 0.821 1.00 0.00 C -HETATM 114 HD2 H2D B 2 5.180 1.777 0.310 1.00 0.00 H -HETATM 115 P H2D B 2 6.850 4.831 3.917 1.00 0.00 P -HETATM 116 O1P H2D B 2 5.970 4.461 4.995 1.00 0.00 O -HETATM 117 O2P H2D B 2 8.344 4.651 4.069 1.00 0.00 O -HETATM 118 O3P H2D B 2 6.432 6.083 3.252 1.00 0.00 O -HETATM 119 C H2D B 2 4.246 0.118 3.338 1.00 0.00 C -HETATM 120 O H2D B 2 5.419 -0.076 3.249 1.00 0.00 O -HETATM 121 N H2D B 3 3.500 -0.533 4.232 1.00 0.00 N -HETATM 122 H H2D B 3 2.586 -0.155 4.436 1.00 0.00 H -HETATM 123 CA H2D B 3 4.042 -1.559 5.100 1.00 0.00 C -HETATM 124 HA H2D B 3 4.802 -1.071 5.729 1.00 0.00 H -HETATM 125 CB H2D B 3 3.020 -2.025 6.138 1.00 0.00 C -HETATM 126 HB2 H2D B 3 3.513 -2.601 6.891 1.00 0.00 H -HETATM 127 HB3 H2D B 3 2.701 -1.100 6.593 1.00 0.00 H -HETATM 128 CG H2D B 3 1.779 -2.751 5.724 1.00 0.00 C -HETATM 129 ND1 H2D B 3 0.493 -2.176 5.632 1.00 0.00 N -HETATM 130 CE1 H2D B 3 -0.268 -3.055 4.933 1.00 0.00 C -HETATM 131 HE1 H2D B 3 -1.248 -2.789 4.679 1.00 0.00 H -HETATM 132 NE2 H2D B 3 0.450 -4.127 4.517 1.00 0.00 N -HETATM 133 HE2 H2D B 3 0.193 -4.742 3.720 1.00 0.00 H -HETATM 134 CD2 H2D B 3 1.706 -3.929 4.989 1.00 0.00 C -HETATM 135 HD2 H2D B 3 2.573 -4.567 4.716 1.00 0.00 H -HETATM 136 P H2D B 3 0.045 -0.489 6.232 1.00 0.00 P -HETATM 137 O1P H2D B 3 0.864 0.077 5.122 1.00 0.00 O -HETATM 138 O2P H2D B 3 -1.393 -0.720 6.017 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.541 -0.487 7.640 1.00 0.00 O -HETATM 140 C H2D B 3 4.677 -2.767 4.430 1.00 0.00 C -HETATM 141 O H2D B 3 5.315 -3.563 5.083 1.00 0.00 O -HETATM 142 N H2D B 4 4.540 -2.928 3.090 1.00 0.00 N -HETATM 143 H H2D B 4 4.094 -2.174 2.618 1.00 0.00 H -HETATM 144 CA H2D B 4 4.652 -4.208 2.400 1.00 0.00 C -HETATM 145 HA H2D B 4 4.952 -4.923 3.199 1.00 0.00 H -HETATM 146 CB H2D B 4 3.268 -4.620 1.830 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.427 -5.555 1.273 1.00 0.00 H -HETATM 148 HB3 H2D B 4 2.660 -4.767 2.660 1.00 0.00 H -HETATM 149 CG H2D B 4 2.648 -3.781 0.749 1.00 0.00 C -HETATM 150 ND1 H2D B 4 1.309 -3.783 0.406 1.00 0.00 N -HETATM 151 CE1 H2D B 4 1.199 -2.995 -0.689 1.00 0.00 C -HETATM 152 HE1 H2D B 4 0.322 -2.905 -1.237 1.00 0.00 H -HETATM 153 NE2 H2D B 4 2.369 -2.443 -1.014 1.00 0.00 N -HETATM 154 HE2 H2D B 4 2.462 -1.747 -1.650 1.00 0.00 H -HETATM 155 CD2 H2D B 4 3.250 -2.876 -0.048 1.00 0.00 C -HETATM 156 HD2 H2D B 4 4.262 -2.513 0.077 1.00 0.00 H -HETATM 157 P H2D B 4 -0.061 -4.687 1.167 1.00 0.00 P -HETATM 158 O1P H2D B 4 -0.618 -5.091 -0.147 1.00 0.00 O -HETATM 159 O2P H2D B 4 0.185 -5.774 2.146 1.00 0.00 O -HETATM 160 O3P H2D B 4 -0.495 -3.336 1.537 1.00 0.00 O -HETATM 161 C H2D B 4 5.780 -4.261 1.335 1.00 0.00 C -HETATM 162 O H2D B 4 5.788 -5.171 0.519 1.00 0.00 O -ATOM 163 N ALA B 5 6.662 -3.284 1.269 1.00 0.00 N -ATOM 164 H ALA B 5 6.465 -2.528 1.917 1.00 0.00 H -ATOM 165 CA ALA B 5 7.602 -3.065 0.125 1.00 0.00 C -ATOM 166 HA ALA B 5 7.047 -3.300 -0.806 1.00 0.00 H -ATOM 167 CB ALA B 5 8.066 -1.602 0.178 1.00 0.00 C -ATOM 168 HB1 ALA B 5 8.689 -1.438 1.079 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.778 -1.453 -0.696 1.00 0.00 H -ATOM 170 HB3 ALA B 5 7.263 -0.861 0.243 1.00 0.00 H -ATOM 171 C ALA B 5 8.813 -4.022 0.112 1.00 0.00 C -ATOM 172 O ALA B 5 9.235 -4.439 1.215 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.317 -4.243 -0.986 1.00 0.00 O +ATOM 88 N ALA B 1 0.025 1.394 -0.899 1.00 0.00 N +ATOM 89 H ALA B 1 0.605 0.649 -1.274 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.961 1.128 -1.095 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.075 1.361 0.122 1.00 0.00 H +ATOM 92 CA ALA B 1 0.428 2.766 -1.355 1.00 0.00 C +ATOM 93 HA ALA B 1 0.350 2.775 -2.381 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.549 3.844 -0.900 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.262 4.841 -1.349 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -1.511 3.499 -1.328 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -0.591 3.781 0.152 1.00 0.00 H +ATOM 98 C ALA B 1 1.883 3.013 -0.884 1.00 0.00 C +ATOM 99 O ALA B 1 2.663 2.136 -1.170 1.00 0.00 O +HETATM 100 N H2D B 2 2.205 4.222 -0.376 1.00 0.00 N +HETATM 101 H H2D B 2 1.527 4.934 -0.126 1.00 0.00 H +HETATM 102 CA H2D B 2 3.626 4.596 -0.227 1.00 0.00 C +HETATM 103 HA H2D B 2 4.251 3.867 -0.804 1.00 0.00 H +HETATM 104 CB H2D B 2 3.963 5.996 -0.804 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.182 6.271 -1.528 1.00 0.00 H +HETATM 106 HB3 H2D B 2 3.851 6.746 0.003 1.00 0.00 H +HETATM 107 CG H2D B 2 5.368 6.105 -1.399 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.745 7.025 -2.391 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.015 6.628 -2.767 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.562 7.077 -3.573 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.496 5.665 -1.886 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.300 5.149 -1.981 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.430 5.279 -1.180 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.528 4.466 -0.396 1.00 0.00 H +HETATM 115 P H2D B 2 4.812 8.588 -2.969 1.00 0.00 P +HETATM 116 O1P H2D B 2 3.859 9.005 -1.923 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.122 9.228 -3.034 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.262 7.946 -4.208 1.00 0.00 O +HETATM 119 C H2D B 2 4.115 4.250 1.269 1.00 0.00 C +HETATM 120 O H2D B 2 5.075 4.920 1.701 1.00 0.00 O +HETATM 121 N H2D B 3 3.637 3.166 1.883 1.00 0.00 N +HETATM 122 H H2D B 3 2.772 2.727 1.555 1.00 0.00 H +HETATM 123 CA H2D B 3 4.516 2.375 2.759 1.00 0.00 C +HETATM 124 HA H2D B 3 5.098 3.103 3.300 1.00 0.00 H +HETATM 125 CB H2D B 3 3.642 1.589 3.759 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.234 1.140 4.548 1.00 0.00 H +HETATM 127 HB3 H2D B 3 2.938 2.279 4.250 1.00 0.00 H +HETATM 128 CG H2D B 3 2.860 0.367 3.190 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.480 0.441 2.901 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.212 -0.794 2.442 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.263 -1.116 2.044 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.283 -1.614 2.462 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.254 -2.620 2.225 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.297 -0.892 2.954 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.277 -1.234 3.203 1.00 0.00 H +HETATM 136 P H2D B 3 0.442 1.935 3.024 1.00 0.00 P +HETATM 137 O1P H2D B 3 0.970 2.090 1.676 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.690 1.047 3.151 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.312 3.220 3.796 1.00 0.00 O +HETATM 140 C H2D B 3 5.399 1.311 2.035 1.00 0.00 C +HETATM 141 O H2D B 3 6.144 0.565 2.645 1.00 0.00 O +HETATM 142 N H2D B 4 5.201 1.151 0.701 1.00 0.00 N +HETATM 143 H H2D B 4 4.573 1.805 0.272 1.00 0.00 H +HETATM 144 CA H2D B 4 5.413 -0.090 -0.015 1.00 0.00 C +HETATM 145 HA H2D B 4 5.749 -0.848 0.712 1.00 0.00 H +HETATM 146 CB H2D B 4 3.990 -0.452 -0.509 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.148 -0.237 0.195 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.853 0.128 -1.474 1.00 0.00 H +HETATM 149 CG H2D B 4 3.748 -1.929 -0.684 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.708 -2.505 -1.361 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.663 -3.806 -1.017 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.890 -4.429 -1.330 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.566 -4.063 -0.052 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.559 -4.904 0.628 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.272 -2.878 0.132 1.00 0.00 C +HETATM 156 HD2 H2D B 4 4.907 -2.794 0.972 1.00 0.00 H +HETATM 157 P H2D B 4 1.351 -1.609 -2.221 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.169 -0.228 -2.810 1.00 0.00 O +HETATM 159 O2P H2D B 4 1.170 -2.784 -3.088 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.843 -1.763 -0.847 1.00 0.00 O +HETATM 161 C H2D B 4 6.458 -0.069 -1.161 1.00 0.00 C +HETATM 162 O H2D B 4 6.745 -1.090 -1.680 1.00 0.00 O +ATOM 163 N ALA B 5 7.138 1.048 -1.476 1.00 0.00 N +ATOM 164 H ALA B 5 6.905 1.907 -1.030 1.00 0.00 H +ATOM 165 CA ALA B 5 8.135 1.148 -2.530 1.00 0.00 C +ATOM 166 HA ALA B 5 8.613 0.145 -2.661 1.00 0.00 H +ATOM 167 CB ALA B 5 7.375 1.406 -3.825 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.888 2.336 -3.750 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.077 1.404 -4.644 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.646 0.612 -3.999 1.00 0.00 H +ATOM 171 C ALA B 5 9.348 1.995 -2.212 1.00 0.00 C +ATOM 172 O ALA B 5 10.469 1.485 -2.444 1.00 0.00 O +ATOM 173 OXT ALA B 5 9.154 3.097 -1.597 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -5.598 1.631 -3.935 1.00 0.00 N -ATOM 2 H ALA A 1 -5.017 0.820 -4.103 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.416 1.545 -4.553 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.979 1.561 -2.990 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.753 2.832 -4.161 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.161 2.713 -5.042 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.668 4.035 -4.393 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.214 4.292 -3.546 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.079 4.888 -4.774 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.370 3.900 -5.225 1.00 0.00 H -ATOM 11 C ALA A 1 -3.776 3.037 -2.977 1.00 0.00 C -ATOM 12 O ALA A 1 -3.224 2.078 -2.479 1.00 0.00 O -HETATM 13 N H2D A 2 -3.637 4.241 -2.407 1.00 0.00 N -HETATM 14 H H2D A 2 -3.977 5.072 -2.943 1.00 0.00 H -HETATM 15 CA H2D A 2 -2.743 4.469 -1.195 1.00 0.00 C -HETATM 16 HA H2D A 2 -1.846 3.755 -1.326 1.00 0.00 H -HETATM 17 CB H2D A 2 -2.193 5.916 -1.027 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -2.968 6.686 -1.207 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -1.738 6.090 0.002 1.00 0.00 H -HETATM 20 CG H2D A 2 -1.057 5.970 -1.987 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -1.027 6.050 -3.380 1.00 0.00 N -HETATM 22 CE1 H2D A 2 0.210 5.842 -3.693 1.00 0.00 C -HETATM 23 HE1 H2D A 2 0.495 5.685 -4.718 1.00 0.00 H -HETATM 24 NE2 H2D A 2 0.982 5.519 -2.643 1.00 0.00 N -HETATM 25 HE2 H2D A 2 1.782 4.854 -2.637 1.00 0.00 H -HETATM 26 CD2 H2D A 2 0.191 5.679 -1.499 1.00 0.00 C -HETATM 27 HD2 H2D A 2 0.503 5.431 -0.503 1.00 0.00 H -HETATM 28 P H2D A 2 -2.303 6.507 -4.612 1.00 0.00 P -HETATM 29 O1P H2D A 2 -2.281 5.005 -4.934 1.00 0.00 O -HETATM 30 O2P H2D A 2 -3.526 6.950 -3.883 1.00 0.00 O -HETATM 31 O3P H2D A 2 -1.730 7.514 -5.595 1.00 0.00 O -HETATM 32 C H2D A 2 -3.213 3.792 0.122 1.00 0.00 C -HETATM 33 O H2D A 2 -2.543 3.955 1.125 1.00 0.00 O -HETATM 34 N H2D A 3 -4.258 2.958 0.145 1.00 0.00 N -HETATM 35 H H2D A 3 -4.804 2.859 -0.687 1.00 0.00 H -HETATM 36 CA H2D A 3 -4.412 1.915 1.173 1.00 0.00 C -HETATM 37 HA H2D A 3 -4.195 2.210 2.129 1.00 0.00 H -HETATM 38 CB H2D A 3 -5.834 1.450 1.306 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -5.898 1.075 2.329 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -6.486 2.320 1.302 1.00 0.00 H -HETATM 41 CG H2D A 3 -6.373 0.456 0.252 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -6.877 0.699 -0.998 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -7.111 -0.470 -1.520 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -7.661 -0.597 -2.422 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -6.727 -1.474 -0.747 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -6.673 -2.434 -1.079 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -6.202 -0.910 0.422 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -5.841 -1.484 1.265 1.00 0.00 H -HETATM 49 P H2D A 3 -7.751 2.294 -1.490 1.00 0.00 P -HETATM 50 O1P H2D A 3 -8.439 1.761 -2.722 1.00 0.00 O -HETATM 51 O2P H2D A 3 -8.627 2.896 -0.441 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.359 2.793 -1.614 1.00 0.00 O -HETATM 53 C H2D A 3 -3.451 0.715 0.926 1.00 0.00 C -HETATM 54 O H2D A 3 -3.355 -0.273 1.645 1.00 0.00 O -HETATM 55 N H2D A 4 -2.652 0.731 -0.133 1.00 0.00 N -HETATM 56 H H2D A 4 -2.708 1.566 -0.722 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.105 -0.439 -0.759 1.00 0.00 C -HETATM 58 HA H2D A 4 -1.872 -1.112 0.003 1.00 0.00 H -HETATM 59 CB H2D A 4 -3.200 -1.010 -1.697 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -4.121 -0.361 -1.550 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -2.885 -0.904 -2.808 1.00 0.00 H -HETATM 62 CG H2D A 4 -3.632 -2.338 -1.337 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -4.385 -3.147 -2.226 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -4.290 -4.373 -1.648 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.544 -5.329 -2.182 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -3.666 -4.299 -0.484 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -3.266 -5.103 -0.018 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -3.369 -3.025 -0.174 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -2.794 -2.705 0.661 1.00 0.00 H -HETATM 70 P H2D A 4 -5.256 -2.679 -3.722 1.00 0.00 P -HETATM 71 O1P H2D A 4 -4.635 -3.554 -4.727 1.00 0.00 O -HETATM 72 O2P H2D A 4 -6.452 -3.178 -3.036 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.230 -1.187 -3.877 1.00 0.00 O -HETATM 74 C H2D A 4 -0.903 -0.142 -1.629 1.00 0.00 C -HETATM 75 O H2D A 4 -0.416 -0.921 -2.377 1.00 0.00 O -ATOM 76 N ALA A 5 -0.412 1.111 -1.594 1.00 0.00 N -ATOM 77 H ALA A 5 -0.961 1.845 -1.143 1.00 0.00 H -ATOM 78 CA ALA A 5 0.754 1.639 -2.321 1.00 0.00 C -ATOM 79 HA ALA A 5 1.386 0.810 -2.617 1.00 0.00 H -ATOM 80 CB ALA A 5 0.243 2.191 -3.742 1.00 0.00 C -ATOM 81 HB1 ALA A 5 -0.183 1.411 -4.388 1.00 0.00 H -ATOM 82 HB2 ALA A 5 -0.444 2.990 -3.560 1.00 0.00 H -ATOM 83 HB3 ALA A 5 1.091 2.583 -4.243 1.00 0.00 H -ATOM 84 C ALA A 5 1.608 2.625 -1.553 1.00 0.00 C -ATOM 85 O ALA A 5 2.535 3.227 -2.196 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.287 2.779 -0.344 1.00 0.00 O +ATOM 1 N ALA A 1 -6.596 -2.059 -0.932 1.00 0.00 N +ATOM 2 H ALA A 1 -6.987 -2.584 -0.166 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.636 -1.834 -0.761 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.759 -2.641 -1.783 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.301 -0.763 -1.154 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.680 -0.737 -2.171 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.574 -0.606 -0.338 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.306 -0.298 0.689 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.207 0.222 -0.722 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.146 -1.517 -0.378 1.00 0.00 H +ATOM 11 C ALA A 1 -6.299 0.409 -1.119 1.00 0.00 C +ATOM 12 O ALA A 1 -5.818 0.741 -2.208 1.00 0.00 O +HETATM 13 N H2D A 2 -6.172 1.112 0.005 1.00 0.00 N +HETATM 14 H H2D A 2 -6.529 0.747 0.857 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.052 2.035 0.266 1.00 0.00 C +HETATM 16 HA H2D A 2 -4.905 2.775 -0.574 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.335 2.860 1.517 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.239 3.431 1.357 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.575 2.235 2.407 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.254 3.793 1.929 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.218 5.169 1.686 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -2.947 5.532 2.004 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.670 6.569 2.017 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.172 4.493 2.469 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.236 4.467 2.774 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.050 3.381 2.492 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -2.837 2.414 2.821 1.00 0.00 H +HETATM 28 P H2D A 2 -5.521 6.239 0.915 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.897 6.046 1.425 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.757 7.422 1.290 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.152 5.429 -0.251 1.00 0.00 O +HETATM 32 C H2D A 2 -3.744 1.225 0.535 1.00 0.00 C +HETATM 33 O H2D A 2 -2.697 1.523 -0.076 1.00 0.00 O +HETATM 34 N H2D A 3 -3.738 0.195 1.371 1.00 0.00 N +HETATM 35 H H2D A 3 -4.717 -0.083 1.646 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.682 -0.805 1.382 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.776 -0.192 1.363 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.644 -1.646 2.637 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.583 -1.621 2.812 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.108 -1.198 3.505 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.227 -3.057 2.605 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.530 -3.455 2.398 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.455 -4.742 2.050 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.173 -5.155 1.423 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.156 -5.159 1.971 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.771 -5.912 1.387 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.399 -4.101 2.371 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.286 -4.052 2.174 1.00 0.00 H +HETATM 49 P H2D A 3 -6.077 -2.424 2.486 1.00 0.00 P +HETATM 50 O1P H2D A 3 -6.291 -1.021 2.134 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.661 -3.407 1.566 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.892 -2.792 3.918 1.00 0.00 O +HETATM 53 C H2D A 3 -2.881 -1.707 0.133 1.00 0.00 C +HETATM 54 O H2D A 3 -3.965 -1.660 -0.403 1.00 0.00 O +HETATM 55 N H2D A 4 -1.961 -2.616 -0.287 1.00 0.00 N +HETATM 56 H H2D A 4 -1.018 -2.462 0.017 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.322 -3.723 -1.143 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.321 -4.060 -0.856 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.360 -3.282 -2.591 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.204 -2.554 -2.797 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.399 -2.771 -2.769 1.00 0.00 H +HETATM 62 CG H2D A 4 -2.595 -4.412 -3.526 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -3.830 -5.007 -3.805 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.513 -6.165 -4.406 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.253 -6.707 -4.866 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.192 -6.243 -4.651 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -1.733 -7.073 -4.966 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -1.543 -5.195 -4.038 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -0.490 -5.018 -3.907 1.00 0.00 H +HETATM 70 P H2D A 4 -5.599 -4.342 -3.450 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.179 -5.242 -4.535 1.00 0.00 O +HETATM 72 O2P H2D A 4 -5.320 -4.892 -2.096 1.00 0.00 O +HETATM 73 O3P H2D A 4 -6.139 -2.963 -3.414 1.00 0.00 O +HETATM 74 C H2D A 4 -1.484 -4.981 -0.888 1.00 0.00 C +HETATM 75 O H2D A 4 -1.921 -6.114 -1.196 1.00 0.00 O +ATOM 76 N ALA A 5 -0.315 -4.871 -0.195 1.00 0.00 N +ATOM 77 H ALA A 5 0.149 -3.973 -0.158 1.00 0.00 H +ATOM 78 CA ALA A 5 0.389 -6.027 0.549 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.270 -6.560 1.246 1.00 0.00 H +ATOM 80 CB ALA A 5 0.929 -7.068 -0.471 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.891 -6.754 -0.910 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.057 -8.025 0.045 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.189 -7.188 -1.251 1.00 0.00 H +ATOM 84 C ALA A 5 1.476 -5.510 1.586 1.00 0.00 C +ATOM 85 O ALA A 5 2.598 -6.053 1.554 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.231 -4.409 2.129 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.584 -0.376 2.654 1.00 0.00 N -ATOM 89 H ALA B 1 -0.289 -0.197 3.647 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.274 -1.217 2.332 1.00 0.00 H -ATOM 91 H3 ALA B 1 -1.615 -0.342 2.588 1.00 0.00 H -ATOM 92 CA ALA B 1 -0.046 0.732 1.844 1.00 0.00 C -ATOM 93 HA ALA B 1 -0.546 0.739 0.878 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.414 2.125 2.427 1.00 0.00 C -ATOM 95 HB1 ALA B 1 0.067 2.411 3.343 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -0.191 2.825 1.640 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -1.509 2.149 2.670 1.00 0.00 H -ATOM 98 C ALA B 1 1.453 0.572 1.624 1.00 0.00 C -ATOM 99 O ALA B 1 1.885 -0.343 0.908 1.00 0.00 O -HETATM 100 N H2D B 2 2.356 1.319 2.325 1.00 0.00 N -HETATM 101 H H2D B 2 2.045 1.962 3.036 1.00 0.00 H -HETATM 102 CA H2D B 2 3.719 1.307 2.085 1.00 0.00 C -HETATM 103 HA H2D B 2 3.852 1.081 1.019 1.00 0.00 H -HETATM 104 CB H2D B 2 4.279 2.736 2.334 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.404 3.443 2.174 1.00 0.00 H -HETATM 106 HB3 H2D B 2 4.506 2.789 3.423 1.00 0.00 H -HETATM 107 CG H2D B 2 5.433 3.252 1.534 1.00 0.00 C -HETATM 108 ND1 H2D B 2 6.347 4.143 2.024 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.091 4.582 0.947 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.760 5.456 1.084 1.00 0.00 H -HETATM 111 NE2 H2D B 2 6.634 3.955 -0.186 1.00 0.00 N -HETATM 112 HE2 H2D B 2 6.777 4.400 -1.116 1.00 0.00 H -HETATM 113 CD2 H2D B 2 5.528 3.192 0.201 1.00 0.00 C -HETATM 114 HD2 H2D B 2 4.982 2.610 -0.576 1.00 0.00 H -HETATM 115 P H2D B 2 6.745 4.485 3.773 1.00 0.00 P -HETATM 116 O1P H2D B 2 6.312 3.921 5.037 1.00 0.00 O -HETATM 117 O2P H2D B 2 8.179 4.276 3.365 1.00 0.00 O -HETATM 118 O3P H2D B 2 6.103 5.788 3.395 1.00 0.00 O -HETATM 119 C H2D B 2 4.515 0.290 2.860 1.00 0.00 C -HETATM 120 O H2D B 2 5.556 -0.114 2.374 1.00 0.00 O -HETATM 121 N H2D B 3 3.991 -0.226 4.028 1.00 0.00 N -HETATM 122 H H2D B 3 3.122 0.201 4.248 1.00 0.00 H -HETATM 123 CA H2D B 3 4.547 -1.344 4.907 1.00 0.00 C -HETATM 124 HA H2D B 3 5.427 -0.910 5.397 1.00 0.00 H -HETATM 125 CB H2D B 3 3.615 -1.668 6.054 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.089 -2.456 6.651 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.300 -0.782 6.613 1.00 0.00 H -HETATM 128 CG H2D B 3 2.284 -2.335 5.626 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.008 -1.811 5.479 1.00 0.00 N -HETATM 130 CE1 H2D B 3 0.228 -2.800 5.010 1.00 0.00 C -HETATM 131 HE1 H2D B 3 -0.816 -2.622 4.702 1.00 0.00 H -HETATM 132 NE2 H2D B 3 0.881 -3.913 4.793 1.00 0.00 N -HETATM 133 HE2 H2D B 3 0.573 -4.821 4.394 1.00 0.00 H -HETATM 134 CD2 H2D B 3 2.156 -3.671 5.233 1.00 0.00 C -HETATM 135 HD2 H2D B 3 3.028 -4.326 5.123 1.00 0.00 H -HETATM 136 P H2D B 3 0.376 -0.072 5.846 1.00 0.00 P -HETATM 137 O1P H2D B 3 1.356 0.382 4.797 1.00 0.00 O -HETATM 138 O2P H2D B 3 -1.046 0.014 5.504 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.823 -0.441 7.200 1.00 0.00 O -HETATM 140 C H2D B 3 4.878 -2.716 4.260 1.00 0.00 C -HETATM 141 O H2D B 3 5.553 -3.598 4.794 1.00 0.00 O -HETATM 142 N H2D B 4 4.378 -2.923 3.046 1.00 0.00 N -HETATM 143 H H2D B 4 3.923 -2.129 2.621 1.00 0.00 H -HETATM 144 CA H2D B 4 4.412 -4.214 2.295 1.00 0.00 C -HETATM 145 HA H2D B 4 4.729 -4.904 3.027 1.00 0.00 H -HETATM 146 CB H2D B 4 2.976 -4.615 1.878 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.166 -5.553 1.404 1.00 0.00 H -HETATM 148 HB3 H2D B 4 2.336 -4.704 2.777 1.00 0.00 H -HETATM 149 CG H2D B 4 2.229 -3.950 0.771 1.00 0.00 C -HETATM 150 ND1 H2D B 4 0.828 -4.058 0.593 1.00 0.00 N -HETATM 151 CE1 H2D B 4 0.458 -3.368 -0.496 1.00 0.00 C -HETATM 152 HE1 H2D B 4 -0.576 -3.206 -0.688 1.00 0.00 H -HETATM 153 NE2 H2D B 4 1.564 -2.780 -1.051 1.00 0.00 N -HETATM 154 HE2 H2D B 4 1.570 -2.179 -1.853 1.00 0.00 H -HETATM 155 CD2 H2D B 4 2.698 -3.252 -0.320 1.00 0.00 C -HETATM 156 HD2 H2D B 4 3.725 -2.936 -0.350 1.00 0.00 H -HETATM 157 P H2D B 4 -0.469 -4.832 1.685 1.00 0.00 P -HETATM 158 O1P H2D B 4 -1.301 -5.361 0.570 1.00 0.00 O -HETATM 159 O2P H2D B 4 -0.289 -5.697 2.900 1.00 0.00 O -HETATM 160 O3P H2D B 4 -0.784 -3.439 2.069 1.00 0.00 O -HETATM 161 C H2D B 4 5.467 -4.406 1.201 1.00 0.00 C -HETATM 162 O H2D B 4 5.352 -5.350 0.442 1.00 0.00 O -ATOM 163 N ALA B 5 6.496 -3.532 1.187 1.00 0.00 N -ATOM 164 H ALA B 5 6.465 -2.742 1.825 1.00 0.00 H -ATOM 165 CA ALA B 5 7.397 -3.402 0.003 1.00 0.00 C -ATOM 166 HA ALA B 5 6.890 -3.854 -0.892 1.00 0.00 H -ATOM 167 CB ALA B 5 7.642 -1.940 -0.214 1.00 0.00 C -ATOM 168 HB1 ALA B 5 8.226 -1.470 0.637 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.197 -1.822 -1.140 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.637 -1.472 -0.432 1.00 0.00 H -ATOM 171 C ALA B 5 8.713 -4.173 0.052 1.00 0.00 C -ATOM 172 O ALA B 5 9.265 -4.207 1.189 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.322 -4.503 -1.016 1.00 0.00 O +ATOM 88 N ALA B 1 0.122 1.372 -0.740 1.00 0.00 N +ATOM 89 H ALA B 1 0.649 0.628 -1.191 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.912 1.236 -0.712 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.386 1.334 0.207 1.00 0.00 H +ATOM 92 CA ALA B 1 0.565 2.590 -1.408 1.00 0.00 C +ATOM 93 HA ALA B 1 0.600 2.352 -2.442 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.503 3.665 -1.153 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.213 4.677 -1.537 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -1.373 3.309 -1.785 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -0.812 3.810 -0.147 1.00 0.00 H +ATOM 98 C ALA B 1 2.021 3.034 -0.995 1.00 0.00 C +ATOM 99 O ALA B 1 2.978 2.310 -1.120 1.00 0.00 O +HETATM 100 N H2D B 2 2.219 4.158 -0.316 1.00 0.00 N +HETATM 101 H H2D B 2 1.439 4.619 0.100 1.00 0.00 H +HETATM 102 CA H2D B 2 3.634 4.649 0.039 1.00 0.00 C +HETATM 103 HA H2D B 2 4.281 4.072 -0.563 1.00 0.00 H +HETATM 104 CB H2D B 2 3.890 6.154 -0.448 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.208 6.449 -1.216 1.00 0.00 H +HETATM 106 HB3 H2D B 2 3.799 6.888 0.342 1.00 0.00 H +HETATM 107 CG H2D B 2 5.236 6.262 -1.134 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.635 7.174 -2.173 1.00 0.00 N +HETATM 109 CE1 H2D B 2 6.734 6.645 -2.715 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.186 7.060 -3.547 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.067 5.530 -2.036 1.00 0.00 N +HETATM 112 HE2 H2D B 2 7.724 4.837 -2.346 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.217 5.330 -1.022 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.195 4.536 -0.315 1.00 0.00 H +HETATM 115 P H2D B 2 4.803 8.708 -2.849 1.00 0.00 P +HETATM 116 O1P H2D B 2 3.944 9.065 -1.723 1.00 0.00 O +HETATM 117 O2P H2D B 2 5.755 9.719 -3.245 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.170 8.041 -3.966 1.00 0.00 O +HETATM 119 C H2D B 2 4.126 4.316 1.378 1.00 0.00 C +HETATM 120 O H2D B 2 5.006 4.921 1.958 1.00 0.00 O +HETATM 121 N H2D B 3 3.660 3.162 1.864 1.00 0.00 N +HETATM 122 H H2D B 3 2.774 2.756 1.512 1.00 0.00 H +HETATM 123 CA H2D B 3 4.468 2.356 2.771 1.00 0.00 C +HETATM 124 HA H2D B 3 5.256 2.960 3.314 1.00 0.00 H +HETATM 125 CB H2D B 3 3.623 1.529 3.779 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.319 1.123 4.497 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.016 2.184 4.321 1.00 0.00 H +HETATM 128 CG H2D B 3 2.788 0.385 3.190 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.479 0.631 2.640 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.123 -0.633 2.114 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.119 -0.894 1.858 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.058 -1.575 2.387 1.00 0.00 N +HETATM 133 HE2 H2D B 3 1.959 -2.589 2.147 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.147 -0.963 2.998 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.035 -1.495 3.253 1.00 0.00 H +HETATM 136 P H2D B 3 0.406 2.043 2.985 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.031 1.984 1.695 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.720 1.134 3.149 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.308 3.421 3.625 1.00 0.00 O +HETATM 140 C H2D B 3 5.356 1.342 1.963 1.00 0.00 C +HETATM 141 O H2D B 3 6.216 0.734 2.568 1.00 0.00 O +HETATM 142 N H2D B 4 5.130 1.125 0.692 1.00 0.00 N +HETATM 143 H H2D B 4 4.486 1.710 0.231 1.00 0.00 H +HETATM 144 CA H2D B 4 5.395 -0.141 0.008 1.00 0.00 C +HETATM 145 HA H2D B 4 5.695 -0.914 0.748 1.00 0.00 H +HETATM 146 CB H2D B 4 4.045 -0.490 -0.609 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.255 -0.096 0.085 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.930 -0.066 -1.660 1.00 0.00 H +HETATM 149 CG H2D B 4 3.774 -1.964 -0.623 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.656 -2.478 -1.216 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.642 -3.770 -0.884 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.943 -4.480 -1.167 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.614 -4.101 -0.068 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.609 -4.945 0.510 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.398 -2.989 0.085 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.251 -2.847 0.640 1.00 0.00 H +HETATM 157 P H2D B 4 1.267 -1.623 -2.095 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.611 -0.373 -2.771 1.00 0.00 O +HETATM 159 O2P H2D B 4 1.026 -2.902 -2.875 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.707 -1.547 -0.736 1.00 0.00 O +HETATM 161 C H2D B 4 6.589 -0.221 -1.091 1.00 0.00 C +HETATM 162 O H2D B 4 6.847 -1.368 -1.491 1.00 0.00 O +ATOM 163 N ALA B 5 7.124 0.945 -1.485 1.00 0.00 N +ATOM 164 H ALA B 5 6.834 1.787 -1.019 1.00 0.00 H +ATOM 165 CA ALA B 5 8.036 1.118 -2.663 1.00 0.00 C +ATOM 166 HA ALA B 5 8.476 0.130 -2.830 1.00 0.00 H +ATOM 167 CB ALA B 5 7.083 1.474 -3.821 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.509 2.388 -3.617 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.687 1.603 -4.672 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.349 0.696 -4.033 1.00 0.00 H +ATOM 171 C ALA B 5 9.194 2.180 -2.431 1.00 0.00 C +ATOM 172 O ALA B 5 10.422 1.779 -2.243 1.00 0.00 O +ATOM 173 OXT ALA B 5 8.874 3.370 -2.475 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -5.591 1.312 -3.475 1.00 0.00 N -ATOM 2 H ALA A 1 -4.947 0.539 -3.249 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.251 1.024 -4.204 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.065 1.616 -2.571 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.768 2.500 -3.930 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.298 2.291 -4.860 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.801 3.624 -4.193 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.249 4.106 -3.313 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.395 4.377 -4.873 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.708 3.222 -4.542 1.00 0.00 H -ATOM 11 C ALA A 1 -3.748 2.867 -2.837 1.00 0.00 C -ATOM 12 O ALA A 1 -3.066 1.957 -2.434 1.00 0.00 O -HETATM 13 N H2D A 2 -3.620 4.063 -2.351 1.00 0.00 N -HETATM 14 H H2D A 2 -4.302 4.736 -2.665 1.00 0.00 H -HETATM 15 CA H2D A 2 -2.719 4.415 -1.231 1.00 0.00 C -HETATM 16 HA H2D A 2 -1.795 3.871 -1.516 1.00 0.00 H -HETATM 17 CB H2D A 2 -2.471 5.918 -1.169 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -3.312 6.550 -1.465 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -2.171 6.248 -0.167 1.00 0.00 H -HETATM 20 CG H2D A 2 -1.254 6.094 -2.083 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -1.282 6.126 -3.489 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -0.061 5.875 -3.953 1.00 0.00 C -HETATM 23 HE1 H2D A 2 0.036 5.477 -4.959 1.00 0.00 H -HETATM 24 NE2 H2D A 2 0.681 5.546 -2.925 1.00 0.00 N -HETATM 25 HE2 H2D A 2 1.546 4.977 -2.946 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -0.005 5.708 -1.704 1.00 0.00 C -HETATM 27 HD2 H2D A 2 0.414 5.473 -0.708 1.00 0.00 H -HETATM 28 P H2D A 2 -2.801 6.320 -4.591 1.00 0.00 P -HETATM 29 O1P H2D A 2 -2.563 5.089 -5.380 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.146 6.420 -3.992 1.00 0.00 O -HETATM 31 O3P H2D A 2 -2.160 7.548 -4.969 1.00 0.00 O -HETATM 32 C H2D A 2 -3.110 3.785 0.159 1.00 0.00 C -HETATM 33 O H2D A 2 -2.497 4.031 1.209 1.00 0.00 O -HETATM 34 N H2D A 3 -4.151 2.984 0.302 1.00 0.00 N -HETATM 35 H H2D A 3 -4.793 2.890 -0.417 1.00 0.00 H -HETATM 36 CA H2D A 3 -4.193 1.967 1.382 1.00 0.00 C -HETATM 37 HA H2D A 3 -3.905 2.438 2.356 1.00 0.00 H -HETATM 38 CB H2D A 3 -5.571 1.552 1.685 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -5.400 1.028 2.634 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -6.284 2.363 1.832 1.00 0.00 H -HETATM 41 CG H2D A 3 -6.157 0.499 0.707 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -6.904 0.664 -0.424 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -7.013 -0.540 -1.001 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -7.440 -0.756 -1.959 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -6.421 -1.464 -0.265 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -6.372 -2.469 -0.537 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -5.918 -0.823 0.901 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -5.264 -1.206 1.674 1.00 0.00 H -HETATM 49 P H2D A 3 -7.798 2.206 -0.959 1.00 0.00 P -HETATM 50 O1P H2D A 3 -8.373 1.681 -2.219 1.00 0.00 O -HETATM 51 O2P H2D A 3 -8.713 2.741 0.118 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.462 2.804 -1.192 1.00 0.00 O -HETATM 53 C H2D A 3 -3.184 0.794 1.137 1.00 0.00 C -HETATM 54 O H2D A 3 -3.143 -0.116 1.968 1.00 0.00 O -HETATM 55 N H2D A 4 -2.476 0.763 0.009 1.00 0.00 N -HETATM 56 H H2D A 4 -2.631 1.585 -0.668 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.005 -0.419 -0.681 1.00 0.00 C -HETATM 58 HA H2D A 4 -1.587 -1.132 0.019 1.00 0.00 H -HETATM 59 CB H2D A 4 -3.156 -0.979 -1.446 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -4.061 -0.588 -0.989 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -3.068 -0.694 -2.449 1.00 0.00 H -HETATM 62 CG H2D A 4 -3.357 -2.490 -1.249 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -4.097 -3.297 -2.069 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -4.062 -4.518 -1.520 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.499 -5.445 -1.973 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -3.352 -4.491 -0.387 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -3.075 -5.304 0.176 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -3.061 -3.246 -0.104 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -2.753 -2.922 0.863 1.00 0.00 H -HETATM 70 P H2D A 4 -5.147 -2.818 -3.533 1.00 0.00 P -HETATM 71 O1P H2D A 4 -4.847 -3.866 -4.544 1.00 0.00 O -HETATM 72 O2P H2D A 4 -6.329 -3.097 -2.593 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.064 -1.361 -3.935 1.00 0.00 O -HETATM 74 C H2D A 4 -0.762 -0.177 -1.552 1.00 0.00 C -HETATM 75 O H2D A 4 -0.259 -1.160 -2.085 1.00 0.00 O -ATOM 76 N ALA A 5 -0.292 1.052 -1.679 1.00 0.00 N -ATOM 77 H ALA A 5 -0.836 1.694 -1.182 1.00 0.00 H -ATOM 78 CA ALA A 5 0.869 1.556 -2.437 1.00 0.00 C -ATOM 79 HA ALA A 5 1.726 0.849 -2.353 1.00 0.00 H -ATOM 80 CB ALA A 5 0.324 1.831 -3.877 1.00 0.00 C -ATOM 81 HB1 ALA A 5 -0.031 0.874 -4.229 1.00 0.00 H -ATOM 82 HB2 ALA A 5 -0.556 2.432 -3.862 1.00 0.00 H -ATOM 83 HB3 ALA A 5 1.105 2.321 -4.532 1.00 0.00 H -ATOM 84 C ALA A 5 1.508 2.801 -1.682 1.00 0.00 C -ATOM 85 O ALA A 5 2.333 3.423 -2.359 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.023 3.148 -0.613 1.00 0.00 O +ATOM 1 N ALA A 1 -6.612 -2.051 -1.096 1.00 0.00 N +ATOM 2 H ALA A 1 -6.666 -2.266 -0.142 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.660 -1.985 -1.345 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.847 -2.763 -1.802 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.267 -0.728 -1.423 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.433 -0.799 -2.480 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.584 -0.570 -0.660 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.318 -0.602 0.386 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.053 0.402 -0.882 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.246 -1.336 -0.974 1.00 0.00 H +ATOM 11 C ALA A 1 -6.369 0.501 -1.288 1.00 0.00 C +ATOM 12 O ALA A 1 -6.025 1.061 -2.301 1.00 0.00 O +HETATM 13 N H2D A 2 -6.072 0.941 -0.047 1.00 0.00 N +HETATM 14 H H2D A 2 -6.441 0.418 0.745 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.027 1.921 0.167 1.00 0.00 C +HETATM 16 HA H2D A 2 -4.967 2.672 -0.657 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.397 2.717 1.528 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.296 3.246 1.411 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.465 2.010 2.393 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.313 3.717 1.892 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.156 5.070 1.530 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -2.900 5.465 1.978 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.582 6.494 1.857 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.369 4.462 2.651 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.427 4.421 3.038 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.185 3.352 2.552 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -2.944 2.359 3.019 1.00 0.00 H +HETATM 28 P H2D A 2 -5.486 6.250 0.898 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.826 5.920 1.474 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.896 7.583 1.293 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.184 5.597 -0.401 1.00 0.00 O +HETATM 32 C H2D A 2 -3.698 1.190 0.251 1.00 0.00 C +HETATM 33 O H2D A 2 -2.699 1.539 -0.475 1.00 0.00 O +HETATM 34 N H2D A 3 -3.595 0.252 1.198 1.00 0.00 N +HETATM 35 H H2D A 3 -4.426 0.097 1.792 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.601 -0.850 1.265 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.582 -0.485 1.166 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.772 -1.613 2.641 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.768 -1.684 2.950 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.315 -1.127 3.420 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.343 -3.000 2.576 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.619 -3.380 2.228 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.562 -4.632 1.711 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.407 -5.114 1.293 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.274 -5.069 1.859 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.867 -5.831 1.313 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.478 -4.068 2.400 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.424 -3.949 2.307 1.00 0.00 H +HETATM 49 P H2D A 3 -6.261 -2.588 2.253 1.00 0.00 P +HETATM 50 O1P H2D A 3 -6.207 -1.156 1.821 1.00 0.00 O +HETATM 51 O2P H2D A 3 -7.225 -3.387 1.502 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.139 -3.040 3.676 1.00 0.00 O +HETATM 53 C H2D A 3 -2.874 -1.778 0.051 1.00 0.00 C +HETATM 54 O H2D A 3 -4.022 -1.871 -0.377 1.00 0.00 O +HETATM 55 N H2D A 4 -1.881 -2.552 -0.338 1.00 0.00 N +HETATM 56 H H2D A 4 -0.999 -2.466 0.137 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.305 -3.816 -1.061 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.348 -4.063 -0.887 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.353 -3.507 -2.577 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.135 -2.809 -2.757 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.423 -3.084 -2.861 1.00 0.00 H +HETATM 62 CG H2D A 4 -2.706 -4.653 -3.485 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -3.942 -5.127 -3.845 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -3.680 -6.122 -4.747 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -4.421 -6.839 -5.140 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.344 -6.391 -4.790 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -1.858 -7.046 -5.410 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -1.719 -5.445 -4.015 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -0.620 -5.247 -3.950 1.00 0.00 H +HETATM 70 P H2D A 4 -5.631 -4.453 -3.566 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.313 -5.501 -4.361 1.00 0.00 O +HETATM 72 O2P H2D A 4 -5.450 -4.841 -2.159 1.00 0.00 O +HETATM 73 O3P H2D A 4 -6.276 -3.116 -3.683 1.00 0.00 O +HETATM 74 C H2D A 4 -1.519 -5.004 -0.558 1.00 0.00 C +HETATM 75 O H2D A 4 -2.107 -6.120 -0.487 1.00 0.00 O +ATOM 76 N ALA A 5 -0.213 -4.878 -0.340 1.00 0.00 N +ATOM 77 H ALA A 5 0.162 -3.894 -0.319 1.00 0.00 H +ATOM 78 CA ALA A 5 0.516 -5.845 0.483 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.162 -6.361 1.185 1.00 0.00 H +ATOM 80 CB ALA A 5 1.094 -6.922 -0.495 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.643 -6.502 -1.373 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.589 -7.767 0.011 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.244 -7.471 -0.944 1.00 0.00 H +ATOM 84 C ALA A 5 1.436 -5.381 1.573 1.00 0.00 C +ATOM 85 O ALA A 5 2.551 -5.925 1.696 1.00 0.00 O +ATOM 86 OXT ALA A 5 0.995 -4.451 2.253 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.173 -0.643 2.672 1.00 0.00 N -ATOM 89 H ALA B 1 0.266 -0.692 3.576 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.116 -1.534 2.221 1.00 0.00 H -ATOM 91 H3 ALA B 1 -1.156 -0.512 2.861 1.00 0.00 H -ATOM 92 CA ALA B 1 0.307 0.505 1.879 1.00 0.00 C -ATOM 93 HA ALA B 1 -0.140 0.356 0.914 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.099 1.911 2.428 1.00 0.00 C -ATOM 95 HB1 ALA B 1 0.312 2.173 3.357 1.00 0.00 H -ATOM 96 HB2 ALA B 1 0.003 2.750 1.700 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -1.144 1.910 2.676 1.00 0.00 H -ATOM 98 C ALA B 1 1.831 0.434 1.589 1.00 0.00 C -ATOM 99 O ALA B 1 2.171 -0.323 0.752 1.00 0.00 O -HETATM 100 N H2D B 2 2.700 1.167 2.328 1.00 0.00 N -HETATM 101 H H2D B 2 2.427 1.623 3.208 1.00 0.00 H -HETATM 102 CA H2D B 2 4.209 1.063 2.124 1.00 0.00 C -HETATM 103 HA H2D B 2 4.351 0.859 1.064 1.00 0.00 H -HETATM 104 CB H2D B 2 4.930 2.314 2.566 1.00 0.00 C -HETATM 105 HB2 H2D B 2 4.559 2.674 3.502 1.00 0.00 H -HETATM 106 HB3 H2D B 2 5.988 2.170 2.727 1.00 0.00 H -HETATM 107 CG H2D B 2 4.831 3.519 1.639 1.00 0.00 C -HETATM 108 ND1 H2D B 2 5.652 4.618 1.605 1.00 0.00 N -HETATM 109 CE1 H2D B 2 5.307 5.349 0.505 1.00 0.00 C -HETATM 110 HE1 H2D B 2 5.827 6.190 0.166 1.00 0.00 H -HETATM 111 NE2 H2D B 2 4.234 4.815 -0.100 1.00 0.00 N -HETATM 112 HE2 H2D B 2 3.924 5.064 -1.036 1.00 0.00 H -HETATM 113 CD2 H2D B 2 3.947 3.638 0.585 1.00 0.00 C -HETATM 114 HD2 H2D B 2 3.112 2.988 0.334 1.00 0.00 H -HETATM 115 P H2D B 2 6.995 5.122 2.797 1.00 0.00 P -HETATM 116 O1P H2D B 2 7.045 4.350 4.023 1.00 0.00 O -HETATM 117 O2P H2D B 2 8.125 4.899 1.908 1.00 0.00 O -HETATM 118 O3P H2D B 2 6.430 6.484 2.880 1.00 0.00 O -HETATM 119 C H2D B 2 4.837 -0.180 2.807 1.00 0.00 C -HETATM 120 O H2D B 2 6.010 -0.472 2.534 1.00 0.00 O -HETATM 121 N H2D B 3 4.081 -0.829 3.617 1.00 0.00 N -HETATM 122 H H2D B 3 3.186 -0.427 3.797 1.00 0.00 H -HETATM 123 CA H2D B 3 4.652 -1.867 4.562 1.00 0.00 C -HETATM 124 HA H2D B 3 5.565 -1.482 5.025 1.00 0.00 H -HETATM 125 CB H2D B 3 3.693 -1.936 5.803 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.260 -2.545 6.526 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.647 -0.923 6.291 1.00 0.00 H -HETATM 128 CG H2D B 3 2.330 -2.560 5.619 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.115 -1.901 5.662 1.00 0.00 N -HETATM 130 CE1 H2D B 3 0.156 -2.810 5.513 1.00 0.00 C -HETATM 131 HE1 H2D B 3 -0.853 -2.502 5.390 1.00 0.00 H -HETATM 132 NE2 H2D B 3 0.674 -3.985 5.160 1.00 0.00 N -HETATM 133 HE2 H2D B 3 0.107 -4.762 4.864 1.00 0.00 H -HETATM 134 CD2 H2D B 3 2.079 -3.849 5.260 1.00 0.00 C -HETATM 135 HD2 H2D B 3 2.831 -4.651 4.958 1.00 0.00 H -HETATM 136 P H2D B 3 0.830 -0.071 6.051 1.00 0.00 P -HETATM 137 O1P H2D B 3 1.561 0.239 4.805 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.641 -0.169 5.893 1.00 0.00 O -HETATM 139 O3P H2D B 3 1.399 0.353 7.336 1.00 0.00 O -HETATM 140 C H2D B 3 4.911 -3.247 3.904 1.00 0.00 C -HETATM 141 O H2D B 3 5.128 -4.233 4.586 1.00 0.00 O -HETATM 142 N H2D B 4 4.780 -3.326 2.596 1.00 0.00 N -HETATM 143 H H2D B 4 4.722 -2.470 2.059 1.00 0.00 H -HETATM 144 CA H2D B 4 4.572 -4.670 1.869 1.00 0.00 C -HETATM 145 HA H2D B 4 5.057 -5.523 2.342 1.00 0.00 H -HETATM 146 CB H2D B 4 3.053 -4.979 1.937 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.044 -5.997 1.742 1.00 0.00 H -HETATM 148 HB3 H2D B 4 2.752 -4.815 2.899 1.00 0.00 H -HETATM 149 CG H2D B 4 2.067 -4.255 1.021 1.00 0.00 C -HETATM 150 ND1 H2D B 4 0.674 -4.347 1.075 1.00 0.00 N -HETATM 151 CE1 H2D B 4 0.233 -3.643 0.040 1.00 0.00 C -HETATM 152 HE1 H2D B 4 -0.837 -3.586 -0.206 1.00 0.00 H -HETATM 153 NE2 H2D B 4 1.234 -2.926 -0.515 1.00 0.00 N -HETATM 154 HE2 H2D B 4 1.181 -2.202 -1.295 1.00 0.00 H -HETATM 155 CD2 H2D B 4 2.399 -3.261 0.099 1.00 0.00 C -HETATM 156 HD2 H2D B 4 3.379 -2.988 -0.241 1.00 0.00 H -HETATM 157 P H2D B 4 -0.404 -5.234 2.319 1.00 0.00 P -HETATM 158 O1P H2D B 4 -1.177 -5.883 1.272 1.00 0.00 O -HETATM 159 O2P H2D B 4 -0.028 -6.037 3.497 1.00 0.00 O -HETATM 160 O3P H2D B 4 -0.854 -3.800 2.577 1.00 0.00 O -HETATM 161 C H2D B 4 5.281 -4.728 0.468 1.00 0.00 C -HETATM 162 O H2D B 4 4.851 -5.518 -0.373 1.00 0.00 O -ATOM 163 N ALA B 5 6.238 -3.775 0.223 1.00 0.00 N -ATOM 164 H ALA B 5 6.739 -3.344 1.001 1.00 0.00 H -ATOM 165 CA ALA B 5 6.844 -3.521 -1.068 1.00 0.00 C -ATOM 166 HA ALA B 5 6.389 -4.130 -1.825 1.00 0.00 H -ATOM 167 CB ALA B 5 6.685 -2.068 -1.461 1.00 0.00 C -ATOM 168 HB1 ALA B 5 7.083 -1.521 -0.685 1.00 0.00 H -ATOM 169 HB2 ALA B 5 7.115 -1.894 -2.447 1.00 0.00 H -ATOM 170 HB3 ALA B 5 5.635 -1.782 -1.427 1.00 0.00 H -ATOM 171 C ALA B 5 8.305 -3.988 -1.100 1.00 0.00 C -ATOM 172 O ALA B 5 8.810 -4.422 -0.036 1.00 0.00 O -ATOM 173 OXT ALA B 5 8.681 -4.210 -2.239 1.00 0.00 O +ATOM 88 N ALA B 1 0.083 1.494 -0.927 1.00 0.00 N +ATOM 89 H ALA B 1 0.451 0.689 -1.412 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.938 1.436 -1.065 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.390 1.323 0.018 1.00 0.00 H +ATOM 92 CA ALA B 1 0.547 2.843 -1.372 1.00 0.00 C +ATOM 93 HA ALA B 1 0.615 2.861 -2.463 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.454 3.968 -1.094 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.118 4.953 -1.420 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -1.355 3.882 -1.663 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -0.649 3.951 -0.087 1.00 0.00 H +ATOM 98 C ALA B 1 1.963 3.179 -0.802 1.00 0.00 C +ATOM 99 O ALA B 1 2.822 2.327 -1.044 1.00 0.00 O +HETATM 100 N H2D B 2 2.279 4.363 -0.231 1.00 0.00 N +HETATM 101 H H2D B 2 1.575 5.007 0.015 1.00 0.00 H +HETATM 102 CA H2D B 2 3.691 4.705 -0.004 1.00 0.00 C +HETATM 103 HA H2D B 2 4.252 4.187 -0.769 1.00 0.00 H +HETATM 104 CB H2D B 2 4.029 6.213 -0.301 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.216 6.598 -0.940 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.087 6.755 0.691 1.00 0.00 H +HETATM 107 CG H2D B 2 5.325 6.352 -1.075 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.674 7.332 -2.007 1.00 0.00 N +HETATM 109 CE1 H2D B 2 6.837 6.933 -2.592 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.175 7.409 -3.503 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.260 5.843 -1.992 1.00 0.00 N +HETATM 112 HE2 H2D B 2 7.973 5.232 -2.345 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.355 5.456 -0.983 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.437 4.561 -0.428 1.00 0.00 H +HETATM 115 P H2D B 2 4.715 8.796 -2.438 1.00 0.00 P +HETATM 116 O1P H2D B 2 3.769 9.250 -1.312 1.00 0.00 O +HETATM 117 O2P H2D B 2 5.896 9.627 -2.709 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.227 7.882 -3.477 1.00 0.00 O +HETATM 119 C H2D B 2 4.301 4.139 1.316 1.00 0.00 C +HETATM 120 O H2D B 2 5.329 4.659 1.814 1.00 0.00 O +HETATM 121 N H2D B 3 3.699 3.155 1.901 1.00 0.00 N +HETATM 122 H H2D B 3 2.771 2.843 1.512 1.00 0.00 H +HETATM 123 CA H2D B 3 4.515 2.357 2.873 1.00 0.00 C +HETATM 124 HA H2D B 3 5.257 2.939 3.426 1.00 0.00 H +HETATM 125 CB H2D B 3 3.597 1.606 3.849 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.256 1.291 4.675 1.00 0.00 H +HETATM 127 HB3 H2D B 3 2.874 2.303 4.127 1.00 0.00 H +HETATM 128 CG H2D B 3 2.767 0.502 3.328 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.477 0.584 2.829 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.213 -0.716 2.407 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.279 -1.163 2.012 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.319 -1.525 2.470 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.429 -2.518 2.165 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.293 -0.755 3.085 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.285 -1.101 3.340 1.00 0.00 H +HETATM 136 P H2D B 3 0.308 1.998 2.984 1.00 0.00 P +HETATM 137 O1P H2D B 3 0.991 2.185 1.646 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.770 0.956 3.009 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.169 3.217 3.839 1.00 0.00 O +HETATM 140 C H2D B 3 5.410 1.321 2.135 1.00 0.00 C +HETATM 141 O H2D B 3 6.233 0.688 2.793 1.00 0.00 O +HETATM 142 N H2D B 4 5.254 1.124 0.877 1.00 0.00 N +HETATM 143 H H2D B 4 4.514 1.649 0.428 1.00 0.00 H +HETATM 144 CA H2D B 4 5.557 -0.117 0.214 1.00 0.00 C +HETATM 145 HA H2D B 4 5.776 -0.892 1.001 1.00 0.00 H +HETATM 146 CB H2D B 4 4.221 -0.530 -0.285 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.488 -0.294 0.442 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.992 0.006 -1.152 1.00 0.00 H +HETATM 149 CG H2D B 4 4.005 -1.982 -0.585 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.891 -2.512 -1.251 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.953 -3.847 -0.952 1.00 0.00 C +HETATM 152 HE1 H2D B 4 2.025 -4.415 -1.177 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.976 -4.191 -0.158 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.962 -5.069 0.359 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.737 -3.013 0.020 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.594 -2.931 0.625 1.00 0.00 H +HETATM 157 P H2D B 4 1.462 -1.691 -2.021 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.341 -0.326 -2.578 1.00 0.00 O +HETATM 159 O2P H2D B 4 1.392 -2.779 -2.995 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.929 -1.954 -0.679 1.00 0.00 O +HETATM 161 C H2D B 4 6.563 -0.093 -0.947 1.00 0.00 C +HETATM 162 O H2D B 4 6.984 -1.166 -1.286 1.00 0.00 O +ATOM 163 N ALA B 5 6.955 1.141 -1.411 1.00 0.00 N +ATOM 164 H ALA B 5 6.461 1.940 -1.119 1.00 0.00 H +ATOM 165 CA ALA B 5 7.837 1.363 -2.576 1.00 0.00 C +ATOM 166 HA ALA B 5 8.376 0.480 -2.851 1.00 0.00 H +ATOM 167 CB ALA B 5 6.844 1.677 -3.784 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.134 2.560 -3.628 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.449 1.833 -4.675 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.337 0.749 -3.999 1.00 0.00 H +ATOM 171 C ALA B 5 8.978 2.461 -2.397 1.00 0.00 C +ATOM 172 O ALA B 5 10.145 2.155 -2.113 1.00 0.00 O +ATOM 173 OXT ALA B 5 8.555 3.626 -2.586 1.00 0.00 O TER 174 ALA B 5 ENDMDL CONECT 11 13 diff --git a/amber/test/cases/protein.17/test.json b/amber/test/cases/protein.17/test.json index ccb822a9..624a9c8a 100644 --- a/amber/test/cases/protein.17/test.json +++ b/amber/test/cases/protein.17/test.json @@ -1,22 +1,26 @@ -[ - [ +{ + "force_field_list": [ [ - "oldff/leaprc.ff14SB", - "leaprc.phosaa14SB" + [ + "oldff/leaprc.ff14SB", + "leaprc.phosaa14SB" + ], + [ + "ff14SB.xml", + "phosaa14SB.xml" + ] ], [ - "ff14SB.xml", - "phosaa14SB.xml" + [ + "leaprc.protein.ff19SB", + "leaprc.phosaa19SB" + ], + [ + "protein.ff19SB.xml", + "phosaa19SB.xml" + ] ] ], - [ - [ - "leaprc.protein.ff19SB", - "leaprc.phosaa19SB" - ], - [ - "protein.ff19SB.xml", - "phosaa19SB.xml" - ] - ] -] \ No newline at end of file + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/protein.17/test.pdb b/amber/test/cases/protein.17/test.pdb index b33cbfcd..15e67587 100644 --- a/amber/test/cases/protein.17/test.pdb +++ b/amber/test/cases/protein.17/test.pdb @@ -1,1102 +1,1102 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-08-29 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -ATOM 1 N ALA A 1 -4.772 -5.468 1.534 1.00 0.00 N -ATOM 2 H ALA A 1 -5.152 -6.190 0.823 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.237 -4.812 0.975 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.620 -5.008 1.900 1.00 0.00 H -ATOM 5 CA ALA A 1 -3.986 -6.145 2.563 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.954 -5.278 3.249 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.697 -7.241 3.346 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.826 -6.996 3.538 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.483 -8.221 2.941 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -4.318 -7.365 4.340 1.00 0.00 H -ATOM 11 C ALA A 1 -2.582 -6.647 2.000 1.00 0.00 C -ATOM 12 O ALA A 1 -1.628 -6.627 2.734 1.00 0.00 O -ATOM 13 N ALA A 2 -2.585 -7.235 0.811 1.00 0.00 N -ATOM 14 H ALA A 2 -3.439 -7.227 0.183 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.481 -7.148 -0.153 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.490 -7.242 0.443 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.611 -8.333 -1.204 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.733 -8.056 -1.893 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.424 -9.301 -0.843 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -2.542 -8.260 -1.796 1.00 0.00 H -ATOM 21 C ALA A 2 -1.592 -5.744 -0.813 1.00 0.00 C -ATOM 22 O ALA A 2 -2.151 -4.828 -0.294 1.00 0.00 O -HETATM 23 N H1D A 3 -0.919 -5.565 -1.971 1.00 0.00 N -HETATM 24 H H1D A 3 -0.224 -6.445 -2.043 1.00 0.00 H -HETATM 25 CA H1D A 3 -0.841 -4.269 -2.755 1.00 0.00 C -HETATM 26 HA H1D A 3 -0.812 -3.522 -1.986 1.00 0.00 H -HETATM 27 CB H1D A 3 0.404 -4.255 -3.625 1.00 0.00 C -HETATM 28 HB2 H1D A 3 0.736 -5.314 -4.003 1.00 0.00 H -HETATM 29 HB3 H1D A 3 0.188 -3.732 -4.450 1.00 0.00 H -HETATM 30 CG H1D A 3 1.696 -3.794 -2.944 1.00 0.00 C -HETATM 31 ND1 H1D A 3 2.451 -4.229 -1.845 1.00 0.00 N -HETATM 32 CE1 H1D A 3 3.578 -3.465 -1.740 1.00 0.00 C -HETATM 33 HE1 H1D A 3 4.362 -3.606 -0.925 1.00 0.00 H -HETATM 34 NE2 H1D A 3 3.565 -2.582 -2.705 1.00 0.00 N -HETATM 35 HE2 H1D A 3 4.379 -1.959 -2.912 1.00 0.00 H -HETATM 36 CD2 H1D A 3 2.413 -2.709 -3.463 1.00 0.00 C -HETATM 37 HD2 H1D A 3 2.191 -1.975 -4.199 1.00 0.00 H -HETATM 38 P H1D A 3 2.248 -5.917 -1.040 1.00 0.00 P -HETATM 39 O1P H1D A 3 3.758 -6.351 -0.596 1.00 0.00 O -HETATM 40 O2P H1D A 3 1.704 -4.868 -0.193 1.00 0.00 O -HETATM 41 O3P H1D A 3 1.426 -7.161 -1.189 1.00 0.00 O -HETATM 42 H1P H1D A 3 4.247 -6.475 -1.422 1.00 0.00 H -HETATM 43 C H1D A 3 -2.127 -4.091 -3.608 1.00 0.00 C -HETATM 44 O H1D A 3 -2.122 -4.372 -4.855 1.00 0.00 O -HETATM 45 N H1E A 4 -3.175 -3.318 -3.032 1.00 0.00 N -HETATM 46 H H1E A 4 -2.917 -3.137 -2.021 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.400 -2.933 -3.776 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.118 -2.440 -4.832 1.00 0.00 H -HETATM 49 CB H1E A 4 -5.228 -4.188 -4.306 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -5.980 -3.860 -4.903 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -4.586 -4.711 -4.950 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.667 -5.014 -3.225 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.581 -4.660 -2.174 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -7.033 -3.794 -2.005 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -6.772 -5.817 -1.395 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -7.436 -5.762 -0.473 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -6.019 -6.791 -1.813 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -5.364 -6.322 -2.998 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.733 -6.907 -3.616 1.00 0.00 H -HETATM 60 P H1E A 4 -5.875 -8.548 -0.988 1.00 0.00 P -HETATM 61 O1P H1E A 4 -7.202 -8.570 -0.269 1.00 0.00 O -HETATM 62 O2P H1E A 4 -5.937 -8.936 -2.472 1.00 0.00 O -HETATM 63 O3P H1E A 4 -5.000 -7.430 -0.513 1.00 0.00 O -HETATM 64 H1P H1E A 4 -7.262 -7.777 0.410 1.00 0.00 H -HETATM 65 C H1E A 4 -5.236 -1.904 -3.058 1.00 0.00 C -HETATM 66 O H1E A 4 -6.487 -1.924 -3.217 1.00 0.00 O -HETATM 67 N H2E A 5 -4.667 -0.938 -2.286 1.00 0.00 N -HETATM 68 H H2E A 5 -3.656 -0.881 -2.305 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.372 0.218 -1.709 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.388 -0.033 -1.616 1.00 0.00 H -HETATM 71 CB H2E A 5 -4.960 0.463 -0.222 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -3.904 0.522 -0.264 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -5.520 1.375 0.096 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.269 -0.565 0.770 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -4.446 -0.980 1.794 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -3.515 -0.481 2.102 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.190 -1.949 2.479 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -5.175 -2.196 3.536 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.255 -2.170 1.813 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.388 -1.390 0.804 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.097 -1.351 0.058 1.00 0.00 H -HETATM 82 P H2E A 5 -7.399 -3.574 2.257 1.00 0.00 P -HETATM 83 O1P H2E A 5 -8.605 -2.801 2.525 1.00 0.00 O -HETATM 84 O2P H2E A 5 -7.076 -4.104 0.910 1.00 0.00 O -HETATM 85 O3P H2E A 5 -6.579 -4.181 3.364 1.00 0.00 O -HETATM 86 C H2E A 5 -5.075 1.393 -2.628 1.00 0.00 C -HETATM 87 O H2E A 5 -5.837 1.548 -3.701 1.00 0.00 O -ATOM 88 N ALA A 6 -4.108 2.290 -2.250 1.00 0.00 N -ATOM 89 H ALA A 6 -3.501 2.031 -1.378 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.358 2.881 -3.338 1.00 0.00 C -ATOM 91 HA ALA A 6 -4.010 3.344 -4.055 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.560 4.045 -2.716 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.804 3.498 -2.157 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -2.427 4.836 -3.534 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.198 4.477 -2.014 1.00 0.00 H -ATOM 96 C ALA A 6 -2.459 1.732 -4.006 1.00 0.00 C -ATOM 97 O ALA A 6 -2.513 1.578 -5.259 1.00 0.00 O -ATOM 98 N ALA A 7 -1.809 0.996 -3.221 1.00 0.00 N -ATOM 99 H ALA A 7 -1.590 1.288 -2.285 1.00 0.00 H -ATOM 100 CA ALA A 7 -1.364 -0.412 -3.470 1.00 0.00 C -ATOM 101 HA ALA A 7 -2.209 -0.905 -3.847 1.00 0.00 H -ATOM 102 CB ALA A 7 -0.326 -0.607 -4.578 1.00 0.00 C -ATOM 103 HB1 ALA A 7 0.468 0.044 -4.282 1.00 0.00 H -ATOM 104 HB2 ALA A 7 0.210 -1.596 -4.483 1.00 0.00 H -ATOM 105 HB3 ALA A 7 -0.817 -0.373 -5.442 1.00 0.00 H -ATOM 106 C ALA A 7 -0.926 -1.079 -2.115 1.00 0.00 C -ATOM 107 O ALA A 7 0.237 -1.173 -1.748 1.00 0.00 O -ATOM 108 OXT ALA A 7 -1.877 -1.504 -1.472 1.00 0.00 O +ATOM 1 N ALA A 1 -6.434 -5.499 -0.658 1.00 0.00 N +ATOM 2 H ALA A 1 -6.738 -6.190 -1.371 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.230 -4.594 -1.082 1.00 0.00 H +ATOM 4 H3 ALA A 1 -7.191 -5.230 -0.067 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.219 -5.842 0.041 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.988 -5.015 0.694 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.346 -7.081 0.932 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.443 -7.955 0.319 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.468 -7.184 1.576 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.230 -7.092 1.593 1.00 0.00 H +ATOM 11 C ALA A 1 -3.970 -5.988 -0.878 1.00 0.00 C +ATOM 12 O ALA A 1 -3.380 -7.035 -0.919 1.00 0.00 O +ATOM 13 N ALA A 2 -3.658 -4.987 -1.673 1.00 0.00 N +ATOM 14 H ALA A 2 -4.396 -4.309 -1.764 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.369 -4.341 -1.410 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.781 -5.070 -0.874 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.690 -4.017 -2.751 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.317 -3.456 -3.465 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.806 -3.428 -2.525 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.285 -4.971 -3.131 1.00 0.00 H +ATOM 21 C ALA A 2 -2.665 -3.209 -0.452 1.00 0.00 C +ATOM 22 O ALA A 2 -3.129 -3.566 0.659 1.00 0.00 O +HETATM 23 N H1D A 3 -2.562 -1.931 -0.829 1.00 0.00 N +HETATM 24 H H1D A 3 -2.234 -1.689 -1.757 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.845 -0.803 0.046 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.615 -1.080 0.762 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.699 -0.495 0.966 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -1.344 -1.435 1.371 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.871 -0.175 0.345 1.00 0.00 H +HETATM 30 CG H1D A 3 -1.859 0.569 2.057 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -1.642 0.374 3.401 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -1.274 1.536 3.947 1.00 0.00 C +HETATM 33 HE1 H1D A 3 -1.023 1.728 4.937 1.00 0.00 H +HETATM 34 NE2 H1D A 3 -1.282 2.494 3.000 1.00 0.00 N +HETATM 35 HE2 H1D A 3 -0.709 3.360 3.046 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -1.630 1.881 1.767 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -1.374 2.254 0.769 1.00 0.00 H +HETATM 38 P H1D A 3 -1.724 -1.255 4.224 1.00 0.00 P +HETATM 39 O1P H1D A 3 -0.501 -1.141 5.200 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.884 -0.654 4.960 1.00 0.00 O +HETATM 41 O3P H1D A 3 -1.856 -2.682 3.913 1.00 0.00 O +HETATM 42 H1P H1D A 3 -0.538 -0.360 5.798 1.00 0.00 H +HETATM 43 C H1D A 3 -3.297 0.446 -0.776 1.00 0.00 C +HETATM 44 O H1D A 3 -2.534 0.962 -1.619 1.00 0.00 O +HETATM 45 N H1E A 4 -4.479 0.980 -0.404 1.00 0.00 N +HETATM 46 H H1E A 4 -5.039 0.438 0.237 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.002 2.284 -0.760 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.142 2.874 -1.105 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.044 2.174 -1.904 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -6.982 1.882 -1.423 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -6.150 3.131 -2.434 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.651 1.159 -2.937 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.113 -0.167 -2.938 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.752 -0.509 -2.234 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -5.308 -0.899 -3.756 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -5.333 -1.966 -3.854 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -4.390 -0.057 -4.230 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.559 1.204 -3.699 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -3.845 2.014 -3.795 1.00 0.00 H +HETATM 60 P H1E A 4 -2.917 -0.749 -5.147 1.00 0.00 P +HETATM 61 O1P H1E A 4 -1.899 -1.062 -3.902 1.00 0.00 O +HETATM 62 O2P H1E A 4 -3.626 -1.978 -5.461 1.00 0.00 O +HETATM 63 O3P H1E A 4 -2.261 -0.048 -6.233 1.00 0.00 O +HETATM 64 H1P H1E A 4 -1.402 -0.283 -3.583 1.00 0.00 H +HETATM 65 C H1E A 4 -5.467 3.012 0.528 1.00 0.00 C +HETATM 66 O H1E A 4 -6.171 4.018 0.471 1.00 0.00 O +HETATM 67 N H2E A 5 -5.209 2.422 1.701 1.00 0.00 N +HETATM 68 H H2E A 5 -4.520 1.660 1.636 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.817 2.785 3.000 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.859 3.095 2.790 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.795 1.485 3.787 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.852 1.407 4.305 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.499 1.565 4.633 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.963 0.136 3.030 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -5.117 -0.919 3.332 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -4.334 -0.806 4.013 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.311 -1.845 2.363 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.646 -2.712 2.241 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.246 -1.463 1.524 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.697 -0.173 1.923 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.402 0.404 1.349 1.00 0.00 H +HETATM 82 P H2E A 5 -6.627 -2.256 -0.155 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.387 -1.120 -0.647 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.732 -2.827 -1.191 1.00 0.00 O +HETATM 85 O3P H2E A 5 -7.297 -3.230 0.715 1.00 0.00 O +HETATM 86 C H2E A 5 -5.121 4.024 3.654 1.00 0.00 C +HETATM 87 O H2E A 5 -5.700 4.645 4.567 1.00 0.00 O +ATOM 88 N ALA A 6 -3.884 4.312 3.241 1.00 0.00 N +ATOM 89 H ALA A 6 -3.484 3.698 2.545 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.166 5.624 3.457 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.843 6.536 3.357 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.359 5.584 4.756 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.706 4.723 4.727 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.843 6.517 4.974 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.040 5.485 5.650 1.00 0.00 H +ATOM 96 C ALA A 6 -2.207 5.690 2.242 1.00 0.00 C +ATOM 97 O ALA A 6 -2.501 5.080 1.177 1.00 0.00 O +ATOM 98 N ALA A 7 -1.034 6.347 2.372 1.00 0.00 N +ATOM 99 H ALA A 7 -0.832 6.755 3.324 1.00 0.00 H +ATOM 100 CA ALA A 7 0.088 6.119 1.462 1.00 0.00 C +ATOM 101 HA ALA A 7 -0.281 6.275 0.456 1.00 0.00 H +ATOM 102 CB ALA A 7 1.200 7.140 1.782 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.534 6.966 2.787 1.00 0.00 H +ATOM 104 HB2 ALA A 7 2.064 6.999 1.110 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.812 8.149 1.707 1.00 0.00 H +ATOM 106 C ALA A 7 0.619 4.704 1.522 1.00 0.00 C +ATOM 107 O ALA A 7 0.762 4.232 2.692 1.00 0.00 O +ATOM 108 OXT ALA A 7 0.813 4.004 0.500 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 -0.021 -2.769 0.368 1.00 0.00 N -ATOM 111 H ALA B 1 0.580 -3.551 0.303 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.260 -2.028 -0.280 1.00 0.00 H -ATOM 113 H3 ALA B 1 -1.002 -3.109 -0.013 1.00 0.00 H -ATOM 114 CA ALA B 1 0.093 -2.273 1.746 1.00 0.00 C -ATOM 115 HA ALA B 1 -0.560 -1.539 1.730 1.00 0.00 H -ATOM 116 CB ALA B 1 -0.486 -3.347 2.690 1.00 0.00 C -ATOM 117 HB1 ALA B 1 -1.524 -3.583 2.407 1.00 0.00 H -ATOM 118 HB2 ALA B 1 0.049 -4.234 2.848 1.00 0.00 H -ATOM 119 HB3 ALA B 1 -0.566 -2.901 3.722 1.00 0.00 H -ATOM 120 C ALA B 1 1.567 -1.863 2.141 1.00 0.00 C -ATOM 121 O ALA B 1 2.115 -2.474 2.993 1.00 0.00 O -ATOM 122 N ALA B 2 2.081 -0.943 1.474 1.00 0.00 N -ATOM 123 H ALA B 2 1.539 -0.485 0.775 1.00 0.00 H -ATOM 124 CA ALA B 2 3.423 -0.312 1.709 1.00 0.00 C -ATOM 125 HA ALA B 2 3.906 -0.382 2.734 1.00 0.00 H -ATOM 126 CB ALA B 2 4.448 -1.146 0.844 1.00 0.00 C -ATOM 127 HB1 ALA B 2 5.411 -0.608 0.925 1.00 0.00 H -ATOM 128 HB2 ALA B 2 4.457 -2.141 1.259 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.190 -1.215 -0.268 1.00 0.00 H -ATOM 130 C ALA B 2 3.420 1.235 1.366 1.00 0.00 C -ATOM 131 O ALA B 2 2.717 2.055 1.961 1.00 0.00 O -HETATM 132 N H1D B 3 4.443 1.638 0.594 1.00 0.00 N -HETATM 133 H H1D B 3 5.070 1.093 0.551 1.00 0.00 H -HETATM 134 CA H1D B 3 4.893 2.991 0.322 1.00 0.00 C -HETATM 135 HA H1D B 3 4.931 3.488 1.233 1.00 0.00 H -HETATM 136 CB H1D B 3 6.282 2.733 -0.174 1.00 0.00 C -HETATM 137 HB2 H1D B 3 6.623 1.739 -0.037 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.375 2.772 -1.269 1.00 0.00 H -HETATM 139 CG H1D B 3 7.363 3.500 0.570 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.712 3.335 1.892 1.00 0.00 N -HETATM 141 CE1 H1D B 3 8.428 4.500 2.182 1.00 0.00 C -HETATM 142 HE1 H1D B 3 8.655 4.732 3.111 1.00 0.00 H -HETATM 143 NE2 H1D B 3 8.461 5.270 1.106 1.00 0.00 N -HETATM 144 HE2 H1D B 3 8.594 6.316 1.231 1.00 0.00 H -HETATM 145 CD2 H1D B 3 7.867 4.673 0.053 1.00 0.00 C -HETATM 146 HD2 H1D B 3 7.598 5.095 -0.912 1.00 0.00 H -HETATM 147 P H1D B 3 7.570 1.841 3.014 1.00 0.00 P -HETATM 148 O1P H1D B 3 7.713 0.528 2.029 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.730 2.081 3.828 1.00 0.00 O -HETATM 150 O3P H1D B 3 6.130 1.829 3.444 1.00 0.00 O -HETATM 151 H1P H1D B 3 8.584 0.106 1.949 1.00 0.00 H -HETATM 152 C H1D B 3 4.185 4.086 -0.419 1.00 0.00 C -HETATM 153 O H1D B 3 4.527 4.814 -1.276 1.00 0.00 O -HETATM 154 N H1E B 4 2.833 4.251 -0.017 1.00 0.00 N -HETATM 155 H H1E B 4 2.562 3.510 0.643 1.00 0.00 H -HETATM 156 CA H1E B 4 1.880 5.070 -0.701 1.00 0.00 C -HETATM 157 HA H1E B 4 2.323 5.698 -1.500 1.00 0.00 H -HETATM 158 CB H1E B 4 0.989 4.189 -1.513 1.00 0.00 C -HETATM 159 HB2 H1E B 4 0.227 3.771 -0.891 1.00 0.00 H -HETATM 160 HB3 H1E B 4 0.478 4.739 -2.236 1.00 0.00 H -HETATM 161 CG H1E B 4 1.624 2.927 -2.059 1.00 0.00 C -HETATM 162 ND1 H1E B 4 1.449 1.677 -1.542 1.00 0.00 N -HETATM 163 HD1 H1E B 4 0.924 1.481 -0.727 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.197 0.891 -2.258 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.389 -0.187 -2.171 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.959 1.545 -3.085 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.630 2.868 -3.016 1.00 0.00 C -HETATM 168 HD2 H1E B 4 3.047 3.660 -3.572 1.00 0.00 H -HETATM 169 P H1E B 4 4.546 0.816 -3.858 1.00 0.00 P -HETATM 170 O1P H1E B 4 5.054 0.005 -2.582 1.00 0.00 O -HETATM 171 O2P H1E B 4 3.566 -0.045 -4.497 1.00 0.00 O -HETATM 172 O3P H1E B 4 5.708 1.388 -4.592 1.00 0.00 O -HETATM 173 H1P H1E B 4 5.527 0.515 -1.859 1.00 0.00 H -HETATM 174 C H1E B 4 1.055 6.059 0.215 1.00 0.00 C -HETATM 175 O H1E B 4 0.995 7.228 -0.099 1.00 0.00 O -HETATM 176 N H2E B 5 0.586 5.514 1.412 1.00 0.00 N -HETATM 177 H H2E B 5 0.905 4.620 1.602 1.00 0.00 H -HETATM 178 CA H2E B 5 0.143 6.386 2.527 1.00 0.00 C -HETATM 179 HA H2E B 5 0.017 7.426 2.167 1.00 0.00 H -HETATM 180 CB H2E B 5 -1.340 5.936 2.878 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -1.747 6.409 3.826 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -1.872 6.231 2.039 1.00 0.00 H -HETATM 183 CG H2E B 5 -1.274 4.419 2.872 1.00 0.00 C -HETATM 184 ND1 H2E B 5 -0.388 3.610 3.501 1.00 0.00 N -HETATM 185 HD1 H2E B 5 0.039 3.862 4.371 1.00 0.00 H -HETATM 186 CE1 H2E B 5 -0.358 2.391 2.962 1.00 0.00 C -HETATM 187 HE1 H2E B 5 0.299 1.659 3.337 1.00 0.00 H -HETATM 188 NE2 H2E B 5 -1.209 2.381 1.899 1.00 0.00 N -HETATM 189 CD2 H2E B 5 -1.860 3.594 1.948 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -2.511 4.128 1.377 1.00 0.00 H -HETATM 191 P H2E B 5 -1.397 0.923 0.717 1.00 0.00 P -HETATM 192 O1P H2E B 5 -1.966 1.928 -0.233 1.00 0.00 O -HETATM 193 O2P H2E B 5 0.078 0.850 0.813 1.00 0.00 O -HETATM 194 O3P H2E B 5 -2.122 0.445 1.934 1.00 0.00 O -HETATM 195 C H2E B 5 1.208 6.505 3.682 1.00 0.00 C -HETATM 196 O H2E B 5 1.078 7.447 4.468 1.00 0.00 O -ATOM 197 N ALA B 6 2.171 5.609 3.809 1.00 0.00 N -ATOM 198 H ALA B 6 2.006 4.753 3.214 1.00 0.00 H -ATOM 199 CA ALA B 6 3.483 5.804 4.322 1.00 0.00 C -ATOM 200 HA ALA B 6 3.437 6.431 5.221 1.00 0.00 H -ATOM 201 CB ALA B 6 3.927 4.454 4.879 1.00 0.00 C -ATOM 202 HB1 ALA B 6 4.277 3.684 4.187 1.00 0.00 H -ATOM 203 HB2 ALA B 6 4.716 4.660 5.566 1.00 0.00 H -ATOM 204 HB3 ALA B 6 3.077 3.987 5.519 1.00 0.00 H -ATOM 205 C ALA B 6 4.403 6.186 3.215 1.00 0.00 C -ATOM 206 O ALA B 6 4.432 5.526 2.202 1.00 0.00 O -ATOM 207 N ALA B 7 5.211 7.248 3.337 1.00 0.00 N -ATOM 208 H ALA B 7 5.369 7.606 4.257 1.00 0.00 H -ATOM 209 CA ALA B 7 6.064 7.794 2.260 1.00 0.00 C -ATOM 210 HA ALA B 7 6.217 7.043 1.563 1.00 0.00 H -ATOM 211 CB ALA B 7 5.308 8.969 1.461 1.00 0.00 C -ATOM 212 HB1 ALA B 7 5.645 9.857 1.976 1.00 0.00 H -ATOM 213 HB2 ALA B 7 5.785 8.922 0.450 1.00 0.00 H -ATOM 214 HB3 ALA B 7 4.303 8.604 1.540 1.00 0.00 H -ATOM 215 C ALA B 7 7.515 8.252 2.627 1.00 0.00 C -ATOM 216 O ALA B 7 7.777 8.764 3.731 1.00 0.00 O -ATOM 217 OXT ALA B 7 8.350 7.909 1.815 1.00 0.00 O +ATOM 110 N ALA B 1 0.298 -4.161 2.800 1.00 0.00 N +ATOM 111 H ALA B 1 0.012 -5.122 2.826 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.548 -3.974 1.809 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.511 -3.612 3.031 1.00 0.00 H +ATOM 114 CA ALA B 1 1.353 -3.710 3.719 1.00 0.00 C +ATOM 115 HA ALA B 1 1.198 -2.612 3.866 1.00 0.00 H +ATOM 116 CB ALA B 1 1.085 -4.446 5.076 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.169 -4.015 5.482 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.919 -5.465 4.803 1.00 0.00 H +ATOM 119 HB3 ALA B 1 1.993 -4.365 5.725 1.00 0.00 H +ATOM 120 C ALA B 1 2.788 -3.997 3.168 1.00 0.00 C +ATOM 121 O ALA B 1 3.420 -4.940 3.638 1.00 0.00 O +ATOM 122 N ALA B 2 3.238 -3.220 2.186 1.00 0.00 N +ATOM 123 H ALA B 2 2.719 -2.404 1.987 1.00 0.00 H +ATOM 124 CA ALA B 2 4.415 -3.353 1.328 1.00 0.00 C +ATOM 125 HA ALA B 2 5.262 -3.524 1.955 1.00 0.00 H +ATOM 126 CB ALA B 2 4.134 -4.559 0.425 1.00 0.00 C +ATOM 127 HB1 ALA B 2 3.406 -4.324 -0.318 1.00 0.00 H +ATOM 128 HB2 ALA B 2 5.041 -4.765 -0.126 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.851 -5.378 1.060 1.00 0.00 H +ATOM 130 C ALA B 2 4.619 -1.968 0.588 1.00 0.00 C +ATOM 131 O ALA B 2 4.270 -0.937 1.251 1.00 0.00 O +HETATM 132 N H1D B 3 5.225 -1.926 -0.628 1.00 0.00 N +HETATM 133 H H1D B 3 5.715 -2.737 -0.958 1.00 0.00 H +HETATM 134 CA H1D B 3 5.378 -0.687 -1.391 1.00 0.00 C +HETATM 135 HA H1D B 3 4.583 -0.058 -1.057 1.00 0.00 H +HETATM 136 CB H1D B 3 6.756 -0.059 -1.046 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.647 -0.624 -1.204 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.886 0.832 -1.650 1.00 0.00 H +HETATM 139 CG H1D B 3 6.656 0.532 0.297 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.166 0.013 1.502 1.00 0.00 N +HETATM 141 CE1 H1D B 3 6.638 0.816 2.461 1.00 0.00 C +HETATM 142 HE1 H1D B 3 6.732 0.651 3.577 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.800 1.746 1.896 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.342 2.485 2.430 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.886 1.616 0.552 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.240 2.128 -0.166 1.00 0.00 H +HETATM 147 P H1D B 3 8.158 -1.461 1.849 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.675 -0.997 1.300 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.212 -1.589 3.318 1.00 0.00 O +HETATM 150 O3P H1D B 3 7.764 -2.628 1.066 1.00 0.00 O +HETATM 151 H1P H1D B 3 10.113 -0.392 1.934 1.00 0.00 H +HETATM 152 C H1D B 3 5.001 -0.733 -2.894 1.00 0.00 C +HETATM 153 O H1D B 3 5.766 -0.309 -3.711 1.00 0.00 O +HETATM 154 N H1E B 4 3.801 -1.216 -3.190 1.00 0.00 N +HETATM 155 H H1E B 4 3.157 -1.602 -2.460 1.00 0.00 H +HETATM 156 CA H1E B 4 3.256 -1.078 -4.513 1.00 0.00 C +HETATM 157 HA H1E B 4 4.037 -1.329 -5.182 1.00 0.00 H +HETATM 158 CB H1E B 4 2.140 -2.096 -4.778 1.00 0.00 C +HETATM 159 HB2 H1E B 4 1.249 -1.758 -4.293 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.925 -2.035 -5.828 1.00 0.00 H +HETATM 161 CG H1E B 4 2.382 -3.548 -4.361 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.605 -3.968 -3.109 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.472 -3.362 -2.277 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.483 -5.283 -3.042 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.390 -5.921 -2.119 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.231 -5.728 -4.300 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.209 -4.640 -5.168 1.00 0.00 C +HETATM 168 HD2 H1E B 4 1.889 -4.656 -6.197 1.00 0.00 H +HETATM 169 P H1E B 4 1.986 -7.501 -4.685 1.00 0.00 P +HETATM 170 O1P H1E B 4 3.460 -7.926 -5.156 1.00 0.00 O +HETATM 171 O2P H1E B 4 1.731 -8.177 -3.389 1.00 0.00 O +HETATM 172 O3P H1E B 4 1.069 -7.698 -5.821 1.00 0.00 O +HETATM 173 H1P H1E B 4 4.200 -7.918 -4.498 1.00 0.00 H +HETATM 174 C H1E B 4 2.742 0.409 -4.924 1.00 0.00 C +HETATM 175 O H1E B 4 2.458 0.720 -6.084 1.00 0.00 O +HETATM 176 N H2E B 5 2.565 1.322 -3.951 1.00 0.00 N +HETATM 177 H H2E B 5 2.844 1.113 -3.007 1.00 0.00 H +HETATM 178 CA H2E B 5 1.590 2.455 -3.949 1.00 0.00 C +HETATM 179 HA H2E B 5 1.147 2.502 -4.952 1.00 0.00 H +HETATM 180 CB H2E B 5 0.452 2.125 -3.028 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.013 3.063 -2.595 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.353 1.591 -3.560 1.00 0.00 H +HETATM 183 CG H2E B 5 0.780 1.283 -1.857 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.440 1.667 -0.725 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.530 2.606 -0.331 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.776 0.536 -0.074 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.145 0.385 0.916 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.198 -0.564 -0.675 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.551 -0.056 -1.790 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.058 -0.634 -2.512 1.00 0.00 H +HETATM 191 P H2E B 5 1.077 -2.351 -0.071 1.00 0.00 P +HETATM 192 O1P H2E B 5 2.226 -2.240 -0.971 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.131 -1.736 1.247 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.453 -3.644 -0.056 1.00 0.00 O +HETATM 195 C H2E B 5 2.247 3.848 -3.627 1.00 0.00 C +HETATM 196 O H2E B 5 2.510 4.604 -4.542 1.00 0.00 O +ATOM 197 N ALA B 6 2.532 4.146 -2.369 1.00 0.00 N +ATOM 198 H ALA B 6 2.476 3.491 -1.634 1.00 0.00 H +ATOM 199 CA ALA B 6 3.084 5.382 -1.844 1.00 0.00 C +ATOM 200 HA ALA B 6 3.902 5.713 -2.448 1.00 0.00 H +ATOM 201 CB ALA B 6 2.011 6.498 -1.855 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.172 6.238 -1.187 1.00 0.00 H +ATOM 203 HB2 ALA B 6 2.403 7.441 -1.546 1.00 0.00 H +ATOM 204 HB3 ALA B 6 1.584 6.628 -2.858 1.00 0.00 H +ATOM 205 C ALA B 6 3.712 5.092 -0.470 1.00 0.00 C +ATOM 206 O ALA B 6 3.836 3.921 -0.066 1.00 0.00 O +ATOM 207 N ALA B 7 4.141 6.125 0.218 1.00 0.00 N +ATOM 208 H ALA B 7 3.964 7.079 -0.136 1.00 0.00 H +ATOM 209 CA ALA B 7 4.713 6.183 1.576 1.00 0.00 C +ATOM 210 HA ALA B 7 4.036 5.665 2.277 1.00 0.00 H +ATOM 211 CB ALA B 7 6.058 5.444 1.562 1.00 0.00 C +ATOM 212 HB1 ALA B 7 6.817 6.184 1.318 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.369 5.152 2.544 1.00 0.00 H +ATOM 214 HB3 ALA B 7 6.158 4.626 0.824 1.00 0.00 H +ATOM 215 C ALA B 7 4.794 7.642 2.089 1.00 0.00 C +ATOM 216 O ALA B 7 4.637 8.514 1.200 1.00 0.00 O +ATOM 217 OXT ALA B 7 5.048 7.811 3.278 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -4.767 -5.492 1.099 1.00 0.00 N -ATOM 2 H ALA A 1 -4.698 -6.274 0.423 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.191 -4.777 0.563 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.697 -5.163 1.413 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.169 -5.811 2.371 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.060 -4.871 2.909 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.901 -6.756 3.175 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -6.006 -6.431 3.304 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.852 -7.734 2.705 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -4.460 -6.718 4.156 1.00 0.00 H -ATOM 11 C ALA A 1 -2.749 -6.202 2.161 1.00 0.00 C -ATOM 12 O ALA A 1 -1.877 -5.657 2.820 1.00 0.00 O -ATOM 13 N ALA A 2 -2.463 -6.985 1.204 1.00 0.00 N -ATOM 14 H ALA A 2 -3.251 -7.479 0.793 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.435 -6.662 0.214 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.507 -6.580 0.748 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.361 -7.982 -0.641 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.401 -8.023 -1.207 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.524 -8.894 -0.087 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -2.133 -7.843 -1.385 1.00 0.00 H -ATOM 21 C ALA A 2 -1.710 -5.467 -0.698 1.00 0.00 C -ATOM 22 O ALA A 2 -2.616 -4.583 -0.543 1.00 0.00 O -HETATM 23 N H1D A 3 -0.858 -5.403 -1.777 1.00 0.00 N -HETATM 24 H H1D A 3 -0.049 -6.070 -1.685 1.00 0.00 H -HETATM 25 CA H1D A 3 -0.740 -4.315 -2.807 1.00 0.00 C -HETATM 26 HA H1D A 3 -0.624 -3.317 -2.260 1.00 0.00 H -HETATM 27 CB H1D A 3 0.476 -4.653 -3.632 1.00 0.00 C -HETATM 28 HB2 H1D A 3 0.749 -5.658 -3.583 1.00 0.00 H -HETATM 29 HB3 H1D A 3 0.533 -4.425 -4.621 1.00 0.00 H -HETATM 30 CG H1D A 3 1.714 -3.950 -3.100 1.00 0.00 C -HETATM 31 ND1 H1D A 3 2.464 -3.993 -1.921 1.00 0.00 N -HETATM 32 CE1 H1D A 3 3.530 -3.166 -2.043 1.00 0.00 C -HETATM 33 HE1 H1D A 3 4.390 -3.023 -1.443 1.00 0.00 H -HETATM 34 NE2 H1D A 3 3.471 -2.709 -3.245 1.00 0.00 N -HETATM 35 HE2 H1D A 3 4.106 -1.998 -3.638 1.00 0.00 H -HETATM 36 CD2 H1D A 3 2.430 -3.161 -3.965 1.00 0.00 C -HETATM 37 HD2 H1D A 3 2.115 -2.954 -5.035 1.00 0.00 H -HETATM 38 P H1D A 3 2.238 -5.289 -0.670 1.00 0.00 P -HETATM 39 O1P H1D A 3 3.662 -5.262 0.003 1.00 0.00 O -HETATM 40 O2P H1D A 3 1.417 -4.142 -0.166 1.00 0.00 O -HETATM 41 O3P H1D A 3 1.614 -6.645 -0.667 1.00 0.00 O -HETATM 42 H1P H1D A 3 4.235 -5.812 -0.558 1.00 0.00 H -HETATM 43 C H1D A 3 -2.055 -4.371 -3.672 1.00 0.00 C -HETATM 44 O H1D A 3 -2.015 -4.952 -4.791 1.00 0.00 O -HETATM 45 N H1E A 4 -3.154 -3.765 -3.183 1.00 0.00 N -HETATM 46 H H1E A 4 -3.059 -3.296 -2.206 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.365 -3.495 -3.925 1.00 0.00 C -HETATM 48 HA H1E A 4 -3.917 -3.147 -4.840 1.00 0.00 H -HETATM 49 CB H1E A 4 -5.097 -4.773 -4.219 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -5.980 -4.514 -4.797 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -4.373 -5.422 -4.747 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.499 -5.585 -2.963 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.362 -5.205 -1.965 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.912 -4.382 -1.960 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -6.572 -6.254 -1.119 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -7.325 -6.291 -0.358 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -5.745 -7.320 -1.478 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -5.037 -6.826 -2.593 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.286 -7.424 -3.084 1.00 0.00 H -HETATM 60 P H1E A 4 -5.590 -9.025 -0.612 1.00 0.00 P -HETATM 61 O1P H1E A 4 -6.792 -8.830 0.365 1.00 0.00 O -HETATM 62 O2P H1E A 4 -6.135 -9.136 -1.976 1.00 0.00 O -HETATM 63 O3P H1E A 4 -4.647 -7.972 -0.170 1.00 0.00 O -HETATM 64 H1P H1E A 4 -6.601 -8.278 1.037 1.00 0.00 H -HETATM 65 C H1E A 4 -5.304 -2.404 -3.327 1.00 0.00 C -HETATM 66 O H1E A 4 -6.430 -2.175 -3.727 1.00 0.00 O -HETATM 67 N H2E A 5 -4.764 -1.512 -2.490 1.00 0.00 N -HETATM 68 H H2E A 5 -3.772 -1.578 -2.241 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.499 -0.346 -2.010 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.513 -0.499 -1.989 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.073 -0.095 -0.583 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -3.965 -0.034 -0.607 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -5.529 0.860 -0.217 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.482 -1.126 0.414 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -4.719 -1.301 1.479 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -3.846 -0.728 1.711 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.453 -2.043 2.357 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -5.289 -2.181 3.420 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.560 -2.502 1.827 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.658 -1.859 0.550 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.573 -2.020 -0.050 1.00 0.00 H -HETATM 82 P H2E A 5 -7.769 -3.693 2.503 1.00 0.00 P -HETATM 83 O1P H2E A 5 -8.773 -2.565 2.445 1.00 0.00 O -HETATM 84 O2P H2E A 5 -7.523 -4.518 1.357 1.00 0.00 O -HETATM 85 O3P H2E A 5 -6.911 -3.925 3.690 1.00 0.00 O -HETATM 86 C H2E A 5 -5.272 0.852 -2.956 1.00 0.00 C -HETATM 87 O H2E A 5 -5.857 0.857 -4.087 1.00 0.00 O -ATOM 88 N ALA A 6 -4.425 1.773 -2.637 1.00 0.00 N -ATOM 89 H ALA A 6 -3.940 1.786 -1.719 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.914 2.695 -3.677 1.00 0.00 C -ATOM 91 HA ALA A 6 -4.614 3.023 -4.450 1.00 0.00 H -ATOM 92 CB ALA A 6 -3.468 3.959 -2.944 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -3.181 3.635 -1.938 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -2.498 4.256 -3.457 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -4.394 4.541 -3.007 1.00 0.00 H -ATOM 96 C ALA A 6 -2.874 1.822 -4.512 1.00 0.00 C -ATOM 97 O ALA A 6 -2.877 1.779 -5.775 1.00 0.00 O -ATOM 98 N ALA A 7 -2.039 1.209 -3.748 1.00 0.00 N -ATOM 99 H ALA A 7 -2.116 1.332 -2.744 1.00 0.00 H -ATOM 100 CA ALA A 7 -1.345 -0.017 -4.109 1.00 0.00 C -ATOM 101 HA ALA A 7 -2.074 -0.610 -4.676 1.00 0.00 H -ATOM 102 CB ALA A 7 -0.092 0.221 -4.932 1.00 0.00 C -ATOM 103 HB1 ALA A 7 0.654 0.742 -4.336 1.00 0.00 H -ATOM 104 HB2 ALA A 7 0.173 -0.719 -5.083 1.00 0.00 H -ATOM 105 HB3 ALA A 7 -0.387 0.687 -5.901 1.00 0.00 H -ATOM 106 C ALA A 7 -1.072 -0.896 -2.801 1.00 0.00 C -ATOM 107 O ALA A 7 0.099 -1.028 -2.378 1.00 0.00 O -ATOM 108 OXT ALA A 7 -2.047 -1.408 -2.216 1.00 0.00 O +ATOM 1 N ALA A 1 -6.384 -5.457 -0.961 1.00 0.00 N +ATOM 2 H ALA A 1 -6.684 -6.116 -1.671 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.095 -4.626 -1.431 1.00 0.00 H +ATOM 4 H3 ALA A 1 -7.138 -5.246 -0.335 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.262 -5.871 -0.158 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.092 -5.093 0.623 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.508 -7.170 0.575 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.703 -7.975 -0.137 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.646 -7.407 1.214 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.320 -7.059 1.331 1.00 0.00 H +ATOM 11 C ALA A 1 -4.010 -5.957 -1.066 1.00 0.00 C +ATOM 12 O ALA A 1 -3.422 -7.018 -1.150 1.00 0.00 O +ATOM 13 N ALA A 2 -3.620 -4.838 -1.627 1.00 0.00 N +ATOM 14 H ALA A 2 -4.241 -4.042 -1.635 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.271 -4.309 -1.501 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.674 -5.048 -1.042 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.572 -4.015 -2.809 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.236 -3.447 -3.484 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.715 -3.425 -2.569 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.142 -4.913 -3.246 1.00 0.00 H +ATOM 21 C ALA A 2 -2.486 -3.143 -0.516 1.00 0.00 C +ATOM 22 O ALA A 2 -2.982 -3.438 0.565 1.00 0.00 O +HETATM 23 N H1D A 3 -2.484 -1.862 -0.902 1.00 0.00 N +HETATM 24 H H1D A 3 -2.402 -1.649 -1.897 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.928 -0.761 -0.017 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.791 -1.050 0.559 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.844 -0.580 1.094 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -1.767 -1.576 1.562 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.905 -0.331 0.515 1.00 0.00 H +HETATM 30 CG H1D A 3 -1.787 0.551 2.082 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -1.717 0.435 3.468 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -1.110 1.564 3.778 1.00 0.00 C +HETATM 33 HE1 H1D A 3 -0.586 1.732 4.709 1.00 0.00 H +HETATM 34 NE2 H1D A 3 -0.945 2.407 2.727 1.00 0.00 N +HETATM 35 HE2 H1D A 3 -0.314 3.199 2.746 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -1.413 1.781 1.661 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -1.222 2.078 0.637 1.00 0.00 H +HETATM 38 P H1D A 3 -1.763 -1.112 4.466 1.00 0.00 P +HETATM 39 O1P H1D A 3 -0.463 -1.138 5.499 1.00 0.00 O +HETATM 40 O2P H1D A 3 -3.025 -0.580 5.045 1.00 0.00 O +HETATM 41 O3P H1D A 3 -1.752 -2.394 3.748 1.00 0.00 O +HETATM 42 H1P H1D A 3 -0.518 -0.425 6.169 1.00 0.00 H +HETATM 43 C H1D A 3 -3.253 0.592 -0.722 1.00 0.00 C +HETATM 44 O H1D A 3 -2.445 1.194 -1.452 1.00 0.00 O +HETATM 45 N H1E A 4 -4.389 1.132 -0.407 1.00 0.00 N +HETATM 46 H H1E A 4 -4.964 0.486 0.120 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.876 2.454 -0.697 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.004 3.050 -0.999 1.00 0.00 H +HETATM 49 CB H1E A 4 -5.774 2.302 -1.925 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -6.816 2.152 -1.596 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -5.791 3.239 -2.535 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.377 1.119 -2.797 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -5.843 -0.182 -2.677 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.481 -0.483 -1.957 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -5.196 -0.944 -3.567 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -5.245 -1.998 -3.665 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -4.313 -0.196 -4.247 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.454 1.107 -3.800 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -3.789 1.906 -4.167 1.00 0.00 H +HETATM 60 P H1E A 4 -2.871 -0.867 -5.136 1.00 0.00 P +HETATM 61 O1P H1E A 4 -1.953 -0.871 -3.854 1.00 0.00 O +HETATM 62 O2P H1E A 4 -3.409 -2.243 -5.314 1.00 0.00 O +HETATM 63 O3P H1E A 4 -2.189 -0.055 -6.134 1.00 0.00 O +HETATM 64 H1P H1E A 4 -1.822 -0.009 -3.451 1.00 0.00 H +HETATM 65 C H1E A 4 -5.515 3.155 0.497 1.00 0.00 C +HETATM 66 O H1E A 4 -6.265 4.115 0.406 1.00 0.00 O +HETATM 67 N H2E A 5 -5.285 2.639 1.691 1.00 0.00 N +HETATM 68 H H2E A 5 -4.637 1.870 1.584 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.933 2.864 2.935 1.00 0.00 C +HETATM 70 HA H2E A 5 -7.012 2.984 2.733 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.671 1.610 3.759 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.646 1.593 4.197 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.359 1.581 4.655 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.884 0.237 3.097 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -5.232 -0.924 3.462 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -4.521 -0.872 4.210 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.397 -1.805 2.458 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.967 -2.827 2.495 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.184 -1.313 1.483 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.525 -0.032 1.885 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.199 0.563 1.315 1.00 0.00 H +HETATM 82 P H2E A 5 -6.601 -2.351 -0.033 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.381 -1.157 -0.458 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.694 -2.800 -1.069 1.00 0.00 O +HETATM 85 O3P H2E A 5 -7.355 -3.475 0.626 1.00 0.00 O +HETATM 86 C H2E A 5 -5.352 4.093 3.688 1.00 0.00 C +HETATM 87 O H2E A 5 -5.968 4.726 4.544 1.00 0.00 O +ATOM 88 N ALA A 6 -4.094 4.368 3.384 1.00 0.00 N +ATOM 89 H ALA A 6 -3.774 3.746 2.679 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.242 5.539 3.600 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.888 6.437 3.422 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.609 5.565 5.005 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.885 4.755 5.096 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -2.067 6.476 5.169 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.540 5.372 5.645 1.00 0.00 H +ATOM 96 C ALA A 6 -2.246 5.576 2.426 1.00 0.00 C +ATOM 97 O ALA A 6 -2.512 4.979 1.382 1.00 0.00 O +ATOM 98 N ALA A 7 -1.112 6.212 2.602 1.00 0.00 N +ATOM 99 H ALA A 7 -0.884 6.728 3.517 1.00 0.00 H +ATOM 100 CA ALA A 7 0.071 6.167 1.700 1.00 0.00 C +ATOM 101 HA ALA A 7 -0.254 6.423 0.672 1.00 0.00 H +ATOM 102 CB ALA A 7 1.080 7.265 2.225 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.310 7.070 3.225 1.00 0.00 H +ATOM 104 HB2 ALA A 7 2.017 7.246 1.643 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.644 8.264 2.179 1.00 0.00 H +ATOM 106 C ALA A 7 0.629 4.720 1.618 1.00 0.00 C +ATOM 107 O ALA A 7 1.052 4.187 2.632 1.00 0.00 O +ATOM 108 OXT ALA A 7 0.602 4.250 0.458 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 -0.356 -1.961 0.277 1.00 0.00 N -ATOM 111 H ALA B 1 0.155 -2.647 -0.226 1.00 0.00 H -ATOM 112 H2 ALA B 1 -0.391 -1.062 -0.229 1.00 0.00 H -ATOM 113 H3 ALA B 1 -1.330 -2.150 0.262 1.00 0.00 H -ATOM 114 CA ALA B 1 0.052 -1.914 1.699 1.00 0.00 C -ATOM 115 HA ALA B 1 -0.440 -0.972 2.122 1.00 0.00 H -ATOM 116 CB ALA B 1 -0.405 -3.177 2.449 1.00 0.00 C -ATOM 117 HB1 ALA B 1 -1.496 -3.285 2.232 1.00 0.00 H -ATOM 118 HB2 ALA B 1 0.095 -4.134 2.102 1.00 0.00 H -ATOM 119 HB3 ALA B 1 -0.135 -2.983 3.502 1.00 0.00 H -ATOM 120 C ALA B 1 1.511 -1.658 1.911 1.00 0.00 C -ATOM 121 O ALA B 1 2.088 -2.229 2.842 1.00 0.00 O -ATOM 122 N ALA B 2 2.051 -0.651 1.282 1.00 0.00 N -ATOM 123 H ALA B 2 1.458 -0.087 0.598 1.00 0.00 H -ATOM 124 CA ALA B 2 3.450 -0.247 1.555 1.00 0.00 C -ATOM 125 HA ALA B 2 3.644 -0.374 2.664 1.00 0.00 H -ATOM 126 CB ALA B 2 4.360 -1.224 0.699 1.00 0.00 C -ATOM 127 HB1 ALA B 2 5.382 -1.016 0.909 1.00 0.00 H -ATOM 128 HB2 ALA B 2 4.353 -2.282 0.993 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.226 -1.139 -0.369 1.00 0.00 H -ATOM 130 C ALA B 2 3.593 1.204 1.303 1.00 0.00 C -ATOM 131 O ALA B 2 2.871 2.099 1.794 1.00 0.00 O -HETATM 132 N H1D B 3 4.673 1.545 0.524 1.00 0.00 N -HETATM 133 H H1D B 3 5.107 0.837 0.154 1.00 0.00 H -HETATM 134 CA H1D B 3 5.202 2.841 0.459 1.00 0.00 C -HETATM 135 HA H1D B 3 5.176 3.211 1.491 1.00 0.00 H -HETATM 136 CB H1D B 3 6.646 2.706 0.091 1.00 0.00 C -HETATM 137 HB2 H1D B 3 6.977 1.639 -0.005 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.818 3.174 -0.864 1.00 0.00 H -HETATM 139 CG H1D B 3 7.524 3.362 1.153 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.750 2.988 2.443 1.00 0.00 N -HETATM 141 CE1 H1D B 3 8.341 4.100 3.102 1.00 0.00 C -HETATM 142 HE1 H1D B 3 8.574 4.224 4.156 1.00 0.00 H -HETATM 143 NE2 H1D B 3 8.453 5.157 2.228 1.00 0.00 N -HETATM 144 HE2 H1D B 3 8.669 6.093 2.448 1.00 0.00 H -HETATM 145 CD2 H1D B 3 7.923 4.679 1.077 1.00 0.00 C -HETATM 146 HD2 H1D B 3 7.711 5.327 0.223 1.00 0.00 H -HETATM 147 P H1D B 3 7.432 1.381 3.151 1.00 0.00 P -HETATM 148 O1P H1D B 3 8.449 0.404 2.371 1.00 0.00 O -HETATM 149 O2P H1D B 3 7.875 1.684 4.543 1.00 0.00 O -HETATM 150 O3P H1D B 3 6.112 0.740 3.019 1.00 0.00 O -HETATM 151 H1P H1D B 3 9.365 0.402 2.736 1.00 0.00 H -HETATM 152 C H1D B 3 4.451 3.930 -0.380 1.00 0.00 C -HETATM 153 O H1D B 3 5.083 4.781 -1.007 1.00 0.00 O -HETATM 154 N H1E B 4 3.128 3.977 -0.348 1.00 0.00 N -HETATM 155 H H1E B 4 2.885 3.327 0.310 1.00 0.00 H -HETATM 156 CA H1E B 4 2.224 4.889 -0.911 1.00 0.00 C -HETATM 157 HA H1E B 4 2.756 5.640 -1.505 1.00 0.00 H -HETATM 158 CB H1E B 4 1.279 4.135 -1.917 1.00 0.00 C -HETATM 159 HB2 H1E B 4 0.407 3.890 -1.356 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.026 4.836 -2.737 1.00 0.00 H -HETATM 161 CG H1E B 4 1.746 2.833 -2.527 1.00 0.00 C -HETATM 162 ND1 H1E B 4 1.446 1.610 -1.980 1.00 0.00 N -HETATM 163 HD1 H1E B 4 0.597 1.383 -1.419 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.432 0.701 -2.234 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.426 -0.360 -2.032 1.00 0.00 H -HETATM 166 NE2 H1E B 4 3.294 1.329 -3.089 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.925 2.663 -3.223 1.00 0.00 C -HETATM 168 HD2 H1E B 4 3.531 3.405 -3.582 1.00 0.00 H -HETATM 169 P H1E B 4 4.743 0.505 -3.795 1.00 0.00 P -HETATM 170 O1P H1E B 4 5.199 -0.193 -2.414 1.00 0.00 O -HETATM 171 O2P H1E B 4 4.882 -0.675 -4.686 1.00 0.00 O -HETATM 172 O3P H1E B 4 5.584 1.684 -4.009 1.00 0.00 O -HETATM 173 H1P H1E B 4 5.171 0.409 -1.595 1.00 0.00 H -HETATM 174 C H1E B 4 1.397 5.718 0.171 1.00 0.00 C -HETATM 175 O H1E B 4 0.874 6.742 -0.087 1.00 0.00 O -HETATM 176 N H2E B 5 1.621 5.397 1.483 1.00 0.00 N -HETATM 177 H H2E B 5 2.181 4.691 1.676 1.00 0.00 H -HETATM 178 CA H2E B 5 1.085 6.098 2.659 1.00 0.00 C -HETATM 179 HA H2E B 5 1.196 7.192 2.523 1.00 0.00 H -HETATM 180 CB H2E B 5 -0.370 5.629 2.805 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.753 6.024 3.736 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.944 6.018 1.950 1.00 0.00 H -HETATM 183 CG H2E B 5 -0.589 4.181 2.763 1.00 0.00 C -HETATM 184 ND1 H2E B 5 0.068 3.223 3.529 1.00 0.00 N -HETATM 185 HD1 H2E B 5 0.637 3.279 4.384 1.00 0.00 H -HETATM 186 CE1 H2E B 5 -0.208 1.994 2.819 1.00 0.00 C -HETATM 187 HE1 H2E B 5 -0.015 0.974 3.055 1.00 0.00 H -HETATM 188 NE2 H2E B 5 -1.105 2.178 1.830 1.00 0.00 N -HETATM 189 CD2 H2E B 5 -1.287 3.531 1.735 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -1.889 4.049 0.998 1.00 0.00 H -HETATM 191 P H2E B 5 -1.653 1.005 0.535 1.00 0.00 P -HETATM 192 O1P H2E B 5 -2.459 1.983 -0.242 1.00 0.00 O -HETATM 193 O2P H2E B 5 -0.253 0.806 0.186 1.00 0.00 O -HETATM 194 O3P H2E B 5 -2.293 0.006 1.351 1.00 0.00 O -HETATM 195 C H2E B 5 1.924 5.806 3.946 1.00 0.00 C -HETATM 196 O H2E B 5 1.655 6.378 5.068 1.00 0.00 O -ATOM 197 N ALA B 6 2.717 4.746 3.994 1.00 0.00 N -ATOM 198 H ALA B 6 2.662 3.987 3.324 1.00 0.00 H -ATOM 199 CA ALA B 6 4.156 4.902 4.387 1.00 0.00 C -ATOM 200 HA ALA B 6 4.265 5.556 5.265 1.00 0.00 H -ATOM 201 CB ALA B 6 4.794 3.570 4.680 1.00 0.00 C -ATOM 202 HB1 ALA B 6 4.660 2.974 3.761 1.00 0.00 H -ATOM 203 HB2 ALA B 6 5.827 3.612 4.784 1.00 0.00 H -ATOM 204 HB3 ALA B 6 4.315 2.903 5.457 1.00 0.00 H -ATOM 205 C ALA B 6 4.917 5.616 3.240 1.00 0.00 C -ATOM 206 O ALA B 6 4.535 5.331 2.106 1.00 0.00 O -ATOM 207 N ALA B 7 5.710 6.652 3.513 1.00 0.00 N -ATOM 208 H ALA B 7 5.889 6.819 4.481 1.00 0.00 H -ATOM 209 CA ALA B 7 6.223 7.664 2.593 1.00 0.00 C -ATOM 210 HA ALA B 7 6.542 7.158 1.705 1.00 0.00 H -ATOM 211 CB ALA B 7 5.291 8.825 2.344 1.00 0.00 C -ATOM 212 HB1 ALA B 7 4.927 9.285 3.310 1.00 0.00 H -ATOM 213 HB2 ALA B 7 5.721 9.519 1.651 1.00 0.00 H -ATOM 214 HB3 ALA B 7 4.390 8.566 1.884 1.00 0.00 H -ATOM 215 C ALA B 7 7.571 8.134 3.194 1.00 0.00 C -ATOM 216 O ALA B 7 7.464 8.694 4.342 1.00 0.00 O -ATOM 217 OXT ALA B 7 8.628 7.777 2.622 1.00 0.00 O +ATOM 110 N ALA B 1 0.480 -3.850 2.768 1.00 0.00 N +ATOM 111 H ALA B 1 0.321 -4.808 2.558 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.714 -3.346 1.937 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.378 -3.373 2.931 1.00 0.00 H +ATOM 114 CA ALA B 1 1.520 -3.608 3.782 1.00 0.00 C +ATOM 115 HA ALA B 1 1.543 -2.513 3.943 1.00 0.00 H +ATOM 116 CB ALA B 1 1.170 -4.276 5.106 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.183 -3.986 5.540 1.00 0.00 H +ATOM 118 HB2 ALA B 1 1.129 -5.313 4.928 1.00 0.00 H +ATOM 119 HB3 ALA B 1 1.948 -4.108 5.887 1.00 0.00 H +ATOM 120 C ALA B 1 2.920 -4.017 3.149 1.00 0.00 C +ATOM 121 O ALA B 1 3.443 -5.099 3.451 1.00 0.00 O +ATOM 122 N ALA B 2 3.368 -3.196 2.243 1.00 0.00 N +ATOM 123 H ALA B 2 2.734 -2.443 1.963 1.00 0.00 H +ATOM 124 CA ALA B 2 4.495 -3.338 1.297 1.00 0.00 C +ATOM 125 HA ALA B 2 5.436 -3.601 1.843 1.00 0.00 H +ATOM 126 CB ALA B 2 4.145 -4.483 0.292 1.00 0.00 C +ATOM 127 HB1 ALA B 2 3.544 -4.084 -0.511 1.00 0.00 H +ATOM 128 HB2 ALA B 2 5.104 -4.880 -0.145 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.652 -5.300 0.846 1.00 0.00 H +ATOM 130 C ALA B 2 4.616 -1.982 0.626 1.00 0.00 C +ATOM 131 O ALA B 2 4.172 -0.997 1.267 1.00 0.00 O +HETATM 132 N H1D B 3 5.079 -1.895 -0.628 1.00 0.00 N +HETATM 133 H H1D B 3 5.514 -2.698 -1.018 1.00 0.00 H +HETATM 134 CA H1D B 3 5.200 -0.618 -1.346 1.00 0.00 C +HETATM 135 HA H1D B 3 4.472 0.077 -0.912 1.00 0.00 H +HETATM 136 CB H1D B 3 6.638 -0.099 -1.042 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.374 -0.901 -1.006 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.932 0.653 -1.820 1.00 0.00 H +HETATM 139 CG H1D B 3 6.704 0.523 0.300 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.177 -0.032 1.564 1.00 0.00 N +HETATM 141 CE1 H1D B 3 6.718 0.792 2.541 1.00 0.00 C +HETATM 142 HE1 H1D B 3 6.897 0.670 3.605 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.963 1.764 1.965 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.497 2.512 2.494 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.976 1.641 0.568 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.459 2.252 -0.191 1.00 0.00 H +HETATM 147 P H1D B 3 8.223 -1.458 1.777 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.446 -1.091 0.881 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.585 -1.196 3.196 1.00 0.00 O +HETATM 150 O3P H1D B 3 7.790 -2.805 1.360 1.00 0.00 O +HETATM 151 H1P H1D B 3 10.071 -0.456 1.304 1.00 0.00 H +HETATM 152 C H1D B 3 4.871 -0.645 -2.857 1.00 0.00 C +HETATM 153 O H1D B 3 5.713 -0.484 -3.721 1.00 0.00 O +HETATM 154 N H1E B 4 3.610 -0.889 -3.171 1.00 0.00 N +HETATM 155 H H1E B 4 2.936 -1.241 -2.475 1.00 0.00 H +HETATM 156 CA H1E B 4 3.052 -0.899 -4.510 1.00 0.00 C +HETATM 157 HA H1E B 4 3.836 -1.188 -5.194 1.00 0.00 H +HETATM 158 CB H1E B 4 1.887 -1.930 -4.672 1.00 0.00 C +HETATM 159 HB2 H1E B 4 1.117 -1.517 -4.067 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.523 -1.838 -5.722 1.00 0.00 H +HETATM 161 CG H1E B 4 2.162 -3.359 -4.287 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.359 -3.816 -3.005 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.230 -3.260 -2.163 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.302 -5.154 -2.951 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.188 -5.844 -2.102 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.178 -5.573 -4.187 1.00 0.00 N +HETATM 167 CD2 H1E B 4 1.999 -4.469 -5.029 1.00 0.00 C +HETATM 168 HD2 H1E B 4 1.632 -4.383 -6.063 1.00 0.00 H +HETATM 169 P H1E B 4 2.022 -7.389 -4.686 1.00 0.00 P +HETATM 170 O1P H1E B 4 3.443 -7.939 -5.054 1.00 0.00 O +HETATM 171 O2P H1E B 4 1.573 -8.005 -3.402 1.00 0.00 O +HETATM 172 O3P H1E B 4 1.161 -7.355 -5.877 1.00 0.00 O +HETATM 173 H1P H1E B 4 3.994 -8.172 -4.303 1.00 0.00 H +HETATM 174 C H1E B 4 2.591 0.553 -4.960 1.00 0.00 C +HETATM 175 O H1E B 4 2.313 0.787 -6.097 1.00 0.00 O +HETATM 176 N H2E B 5 2.343 1.415 -3.931 1.00 0.00 N +HETATM 177 H H2E B 5 2.540 1.163 -3.036 1.00 0.00 H +HETATM 178 CA H2E B 5 1.406 2.548 -3.988 1.00 0.00 C +HETATM 179 HA H2E B 5 0.890 2.603 -4.946 1.00 0.00 H +HETATM 180 CB H2E B 5 0.262 2.270 -3.048 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.053 3.230 -2.717 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.572 1.834 -3.594 1.00 0.00 H +HETATM 183 CG H2E B 5 0.590 1.449 -1.835 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.381 1.832 -0.735 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.449 2.748 -0.287 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.680 0.660 -0.116 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.104 0.601 0.823 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.092 -0.393 -0.747 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.433 0.085 -1.859 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.034 -0.481 -2.612 1.00 0.00 H +HETATM 191 P H2E B 5 1.022 -2.175 -0.088 1.00 0.00 P +HETATM 192 O1P H2E B 5 2.070 -1.951 -1.094 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.143 -1.573 1.280 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.504 -3.544 -0.026 1.00 0.00 O +HETATM 195 C H2E B 5 2.132 3.911 -3.686 1.00 0.00 C +HETATM 196 O H2E B 5 2.319 4.758 -4.548 1.00 0.00 O +ATOM 197 N ALA B 6 2.518 4.088 -2.404 1.00 0.00 N +ATOM 198 H ALA B 6 2.377 3.330 -1.791 1.00 0.00 H +ATOM 199 CA ALA B 6 3.061 5.323 -1.838 1.00 0.00 C +ATOM 200 HA ALA B 6 3.844 5.721 -2.479 1.00 0.00 H +ATOM 201 CB ALA B 6 1.927 6.334 -1.674 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.185 6.033 -0.926 1.00 0.00 H +ATOM 203 HB2 ALA B 6 2.397 7.220 -1.396 1.00 0.00 H +ATOM 204 HB3 ALA B 6 1.266 6.389 -2.599 1.00 0.00 H +ATOM 205 C ALA B 6 3.756 5.117 -0.463 1.00 0.00 C +ATOM 206 O ALA B 6 3.751 3.982 0.016 1.00 0.00 O +ATOM 207 N ALA B 7 4.324 6.170 0.140 1.00 0.00 N +ATOM 208 H ALA B 7 4.241 7.134 -0.235 1.00 0.00 H +ATOM 209 CA ALA B 7 4.873 6.111 1.525 1.00 0.00 C +ATOM 210 HA ALA B 7 4.319 5.421 2.130 1.00 0.00 H +ATOM 211 CB ALA B 7 6.280 5.458 1.431 1.00 0.00 C +ATOM 212 HB1 ALA B 7 6.885 5.810 0.607 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.874 5.659 2.297 1.00 0.00 H +ATOM 214 HB3 ALA B 7 6.240 4.350 1.262 1.00 0.00 H +ATOM 215 C ALA B 7 4.955 7.522 2.216 1.00 0.00 C +ATOM 216 O ALA B 7 4.584 8.425 1.498 1.00 0.00 O +ATOM 217 OXT ALA B 7 5.351 7.538 3.412 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -5.300 -5.554 1.465 1.00 0.00 N -ATOM 2 H ALA A 1 -5.275 -6.251 0.735 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.933 -4.675 1.031 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.305 -5.315 1.661 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.484 -5.933 2.650 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.570 -5.195 3.393 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.901 -7.247 3.403 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.921 -7.360 3.612 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.438 -8.175 3.029 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -4.501 -7.170 4.432 1.00 0.00 H -ATOM 11 C ALA A 1 -2.985 -6.003 2.377 1.00 0.00 C -ATOM 12 O ALA A 1 -2.207 -5.663 3.273 1.00 0.00 O -ATOM 13 N ALA A 2 -2.609 -6.486 1.182 1.00 0.00 N -ATOM 14 H ALA A 2 -3.361 -6.880 0.649 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.430 -6.380 0.395 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.683 -6.113 1.104 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.141 -7.804 -0.037 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.203 -7.855 -0.508 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.946 -8.563 0.766 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.796 -8.178 -0.839 1.00 0.00 H -ATOM 21 C ALA A 2 -1.692 -5.380 -0.776 1.00 0.00 C -ATOM 22 O ALA A 2 -2.685 -4.682 -0.726 1.00 0.00 O -HETATM 23 N H1D A 3 -0.833 -5.383 -1.806 1.00 0.00 N -HETATM 24 H H1D A 3 -0.071 -6.059 -1.705 1.00 0.00 H -HETATM 25 CA H1D A 3 -0.736 -4.482 -2.949 1.00 0.00 C -HETATM 26 HA H1D A 3 -0.638 -3.477 -2.497 1.00 0.00 H -HETATM 27 CB H1D A 3 0.566 -4.710 -3.717 1.00 0.00 C -HETATM 28 HB2 H1D A 3 0.788 -5.755 -3.793 1.00 0.00 H -HETATM 29 HB3 H1D A 3 0.411 -4.505 -4.785 1.00 0.00 H -HETATM 30 CG H1D A 3 1.731 -3.969 -3.244 1.00 0.00 C -HETATM 31 ND1 H1D A 3 2.467 -4.095 -2.090 1.00 0.00 N -HETATM 32 CE1 H1D A 3 3.494 -3.225 -2.140 1.00 0.00 C -HETATM 33 HE1 H1D A 3 4.220 -3.111 -1.300 1.00 0.00 H -HETATM 34 NE2 H1D A 3 3.453 -2.570 -3.347 1.00 0.00 N -HETATM 35 HE2 H1D A 3 4.103 -1.847 -3.708 1.00 0.00 H -HETATM 36 CD2 H1D A 3 2.385 -3.008 -4.072 1.00 0.00 C -HETATM 37 HD2 H1D A 3 1.964 -2.675 -4.969 1.00 0.00 H -HETATM 38 P H1D A 3 2.127 -5.136 -0.588 1.00 0.00 P -HETATM 39 O1P H1D A 3 3.389 -5.335 0.341 1.00 0.00 O -HETATM 40 O2P H1D A 3 1.092 -4.385 0.099 1.00 0.00 O -HETATM 41 O3P H1D A 3 1.782 -6.421 -1.260 1.00 0.00 O -HETATM 42 H1P H1D A 3 4.154 -5.736 -0.126 1.00 0.00 H -HETATM 43 C H1D A 3 -1.977 -4.398 -3.812 1.00 0.00 C -HETATM 44 O H1D A 3 -2.047 -5.005 -4.904 1.00 0.00 O -HETATM 45 N H1E A 4 -2.954 -3.634 -3.392 1.00 0.00 N -HETATM 46 H H1E A 4 -2.714 -2.942 -2.681 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.233 -3.378 -4.077 1.00 0.00 C -HETATM 48 HA H1E A 4 -3.956 -3.018 -5.065 1.00 0.00 H -HETATM 49 CB H1E A 4 -4.920 -4.770 -4.281 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -5.741 -4.563 -5.039 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -4.337 -5.490 -4.837 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.393 -5.372 -2.986 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.364 -4.876 -2.145 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.666 -3.989 -2.269 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -6.816 -5.801 -1.331 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -7.411 -5.613 -0.488 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -6.026 -6.911 -1.468 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -5.148 -6.595 -2.503 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.395 -7.273 -2.831 1.00 0.00 H -HETATM 60 P H1E A 4 -5.915 -8.545 -0.389 1.00 0.00 P -HETATM 61 O1P H1E A 4 -6.653 -8.082 0.978 1.00 0.00 O -HETATM 62 O2P H1E A 4 -6.841 -8.440 -1.529 1.00 0.00 O -HETATM 63 O3P H1E A 4 -4.547 -7.846 -0.382 1.00 0.00 O -HETATM 64 H1P H1E A 4 -6.158 -7.360 1.538 1.00 0.00 H -HETATM 65 C H1E A 4 -5.067 -2.288 -3.350 1.00 0.00 C -HETATM 66 O H1E A 4 -6.289 -2.402 -3.331 1.00 0.00 O -HETATM 67 N H2E A 5 -4.499 -1.247 -2.719 1.00 0.00 N -HETATM 68 H H2E A 5 -3.472 -1.247 -2.482 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.222 -0.034 -2.381 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.289 -0.285 -2.429 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.003 0.278 -0.958 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -3.987 0.587 -0.850 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -5.585 1.251 -0.895 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.271 -0.694 0.127 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -4.475 -0.791 1.234 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -3.660 -0.239 1.411 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.136 -1.621 2.080 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.845 -1.819 3.118 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.228 -2.169 1.525 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.289 -1.603 0.266 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.190 -1.693 -0.386 1.00 0.00 H -HETATM 82 P H2E A 5 -7.420 -3.294 2.468 1.00 0.00 P -HETATM 83 O1P H2E A 5 -8.284 -2.108 2.825 1.00 0.00 O -HETATM 84 O2P H2E A 5 -7.354 -3.863 1.105 1.00 0.00 O -HETATM 85 O3P H2E A 5 -6.466 -3.787 3.482 1.00 0.00 O -HETATM 86 C H2E A 5 -4.967 1.119 -3.358 1.00 0.00 C -HETATM 87 O H2E A 5 -5.608 1.121 -4.412 1.00 0.00 O -ATOM 88 N ALA A 6 -4.089 2.087 -3.024 1.00 0.00 N -ATOM 89 H ALA A 6 -3.478 1.927 -2.220 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.417 2.831 -4.097 1.00 0.00 C -ATOM 91 HA ALA A 6 -4.073 3.077 -4.934 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.755 4.091 -3.525 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -2.090 3.819 -2.677 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -2.126 4.627 -4.228 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.558 4.823 -3.116 1.00 0.00 H -ATOM 96 C ALA A 6 -2.407 1.836 -4.661 1.00 0.00 C -ATOM 97 O ALA A 6 -2.405 1.704 -5.898 1.00 0.00 O -ATOM 98 N ALA A 7 -1.685 1.156 -3.752 1.00 0.00 N -ATOM 99 H ALA A 7 -1.659 1.466 -2.792 1.00 0.00 H -ATOM 100 CA ALA A 7 -1.123 -0.160 -3.917 1.00 0.00 C -ATOM 101 HA ALA A 7 -1.847 -0.867 -4.340 1.00 0.00 H -ATOM 102 CB ALA A 7 0.101 -0.112 -4.904 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.003 0.296 -4.338 1.00 0.00 H -ATOM 104 HB2 ALA A 7 0.329 -1.111 -5.218 1.00 0.00 H -ATOM 105 HB3 ALA A 7 -0.216 0.614 -5.607 1.00 0.00 H -ATOM 106 C ALA A 7 -0.859 -0.835 -2.594 1.00 0.00 C -ATOM 107 O ALA A 7 0.297 -0.915 -2.145 1.00 0.00 O -ATOM 108 OXT ALA A 7 -1.797 -1.461 -2.054 1.00 0.00 O +ATOM 1 N ALA A 1 -6.255 -5.345 -1.034 1.00 0.00 N +ATOM 2 H ALA A 1 -6.414 -6.084 -1.716 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.101 -4.430 -1.418 1.00 0.00 H +ATOM 4 H3 ALA A 1 -7.054 -5.102 -0.526 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.110 -5.798 -0.205 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.880 -5.083 0.665 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.423 -7.118 0.448 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.625 -7.891 -0.238 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.526 -7.348 1.024 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.245 -6.951 1.188 1.00 0.00 H +ATOM 11 C ALA A 1 -3.842 -5.847 -1.116 1.00 0.00 C +ATOM 12 O ALA A 1 -3.185 -6.876 -1.102 1.00 0.00 O +ATOM 13 N ALA A 2 -3.505 -4.723 -1.782 1.00 0.00 N +ATOM 14 H ALA A 2 -4.159 -4.070 -2.076 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.192 -4.206 -1.452 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.533 -4.989 -1.056 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.520 -3.906 -2.760 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.292 -3.666 -3.502 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.904 -3.035 -2.628 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -0.957 -4.717 -3.167 1.00 0.00 H +ATOM 21 C ALA A 2 -2.430 -3.037 -0.420 1.00 0.00 C +ATOM 22 O ALA A 2 -2.876 -3.351 0.692 1.00 0.00 O +HETATM 23 N H1D A 3 -2.408 -1.742 -0.793 1.00 0.00 N +HETATM 24 H H1D A 3 -2.129 -1.519 -1.699 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.988 -0.714 0.078 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.852 -1.113 0.580 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.828 -0.527 1.178 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -1.731 -1.482 1.698 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.923 -0.429 0.708 1.00 0.00 H +HETATM 30 CG H1D A 3 -1.841 0.570 2.124 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -1.439 0.371 3.446 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -0.800 1.448 3.887 1.00 0.00 C +HETATM 33 HE1 H1D A 3 -0.149 1.358 4.734 1.00 0.00 H +HETATM 34 NE2 H1D A 3 -0.739 2.308 2.863 1.00 0.00 N +HETATM 35 HE2 H1D A 3 -0.138 3.084 2.841 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -1.379 1.799 1.753 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -1.223 2.194 0.761 1.00 0.00 H +HETATM 38 P H1D A 3 -1.604 -1.184 4.438 1.00 0.00 P +HETATM 39 O1P H1D A 3 -0.315 -0.965 5.360 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.724 -0.391 5.083 1.00 0.00 O +HETATM 41 O3P H1D A 3 -1.792 -2.663 4.432 1.00 0.00 O +HETATM 42 H1P H1D A 3 -0.479 -0.258 6.029 1.00 0.00 H +HETATM 43 C H1D A 3 -3.347 0.565 -0.652 1.00 0.00 C +HETATM 44 O H1D A 3 -2.442 1.156 -1.255 1.00 0.00 O +HETATM 45 N H1E A 4 -4.539 1.093 -0.412 1.00 0.00 N +HETATM 46 H H1E A 4 -5.154 0.522 0.124 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.908 2.451 -0.730 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.043 3.049 -0.908 1.00 0.00 H +HETATM 49 CB H1E A 4 -5.689 2.491 -2.042 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -6.771 2.459 -1.838 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -5.516 3.465 -2.525 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.333 1.260 -2.848 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -5.904 0.010 -2.734 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.481 -0.260 -1.956 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -5.238 -0.856 -3.520 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -5.452 -1.969 -3.641 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -4.238 -0.215 -4.165 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.236 1.129 -3.701 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -3.503 1.896 -3.865 1.00 0.00 H +HETATM 60 P H1E A 4 -2.940 -0.976 -5.208 1.00 0.00 P +HETATM 61 O1P H1E A 4 -1.659 -1.116 -4.268 1.00 0.00 O +HETATM 62 O2P H1E A 4 -3.643 -2.280 -5.418 1.00 0.00 O +HETATM 63 O3P H1E A 4 -2.616 -0.173 -6.384 1.00 0.00 O +HETATM 64 H1P H1E A 4 -1.184 -0.319 -4.097 1.00 0.00 H +HETATM 65 C H1E A 4 -5.594 3.041 0.501 1.00 0.00 C +HETATM 66 O H1E A 4 -6.522 3.857 0.394 1.00 0.00 O +HETATM 67 N H2E A 5 -5.201 2.505 1.664 1.00 0.00 N +HETATM 68 H H2E A 5 -4.427 1.897 1.650 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.873 2.760 2.966 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.916 2.889 2.753 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.648 1.508 3.821 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.621 1.493 4.159 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.344 1.400 4.662 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.784 0.169 3.096 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -5.051 -0.925 3.396 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -4.340 -1.009 4.177 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.331 -1.875 2.486 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.744 -2.829 2.319 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.240 -1.384 1.572 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.490 -0.069 1.903 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.226 0.571 1.453 1.00 0.00 H +HETATM 82 P H2E A 5 -6.717 -2.261 -0.029 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.293 -0.988 -0.513 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.541 -2.670 -0.812 1.00 0.00 O +HETATM 85 O3P H2E A 5 -7.569 -3.382 0.413 1.00 0.00 O +HETATM 86 C H2E A 5 -5.380 4.105 3.603 1.00 0.00 C +HETATM 87 O H2E A 5 -6.169 4.966 4.029 1.00 0.00 O +ATOM 88 N ALA A 6 -4.071 4.233 3.482 1.00 0.00 N +ATOM 89 H ALA A 6 -3.540 3.493 3.033 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.268 5.456 3.720 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.920 6.324 3.674 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.612 5.281 5.091 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -2.059 4.345 5.126 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -2.003 6.121 5.359 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.391 5.206 5.864 1.00 0.00 H +ATOM 96 C ALA A 6 -2.234 5.621 2.642 1.00 0.00 C +ATOM 97 O ALA A 6 -2.575 5.216 1.562 1.00 0.00 O +ATOM 98 N ALA A 7 -1.024 6.237 2.791 1.00 0.00 N +ATOM 99 H ALA A 7 -0.799 6.801 3.690 1.00 0.00 H +ATOM 100 CA ALA A 7 0.057 6.255 1.827 1.00 0.00 C +ATOM 101 HA ALA A 7 -0.270 6.551 0.786 1.00 0.00 H +ATOM 102 CB ALA A 7 1.153 7.309 2.200 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.608 7.063 3.136 1.00 0.00 H +ATOM 104 HB2 ALA A 7 1.968 7.496 1.465 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.629 8.298 2.297 1.00 0.00 H +ATOM 106 C ALA A 7 0.658 4.809 1.632 1.00 0.00 C +ATOM 107 O ALA A 7 1.171 4.277 2.655 1.00 0.00 O +ATOM 108 OXT ALA A 7 0.530 4.277 0.570 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 -0.394 -1.912 0.315 1.00 0.00 N -ATOM 111 H ALA B 1 0.111 -2.766 -0.040 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.059 -1.070 -0.094 1.00 0.00 H -ATOM 113 H3 ALA B 1 -1.372 -1.870 -0.019 1.00 0.00 H -ATOM 114 CA ALA B 1 -0.273 -1.777 1.756 1.00 0.00 C -ATOM 115 HA ALA B 1 -0.860 -0.873 2.025 1.00 0.00 H -ATOM 116 CB ALA B 1 -1.047 -2.921 2.413 1.00 0.00 C -ATOM 117 HB1 ALA B 1 -2.104 -2.849 1.994 1.00 0.00 H -ATOM 118 HB2 ALA B 1 -0.590 -3.879 2.138 1.00 0.00 H -ATOM 119 HB3 ALA B 1 -1.050 -2.877 3.483 1.00 0.00 H -ATOM 120 C ALA B 1 1.207 -1.665 2.174 1.00 0.00 C -ATOM 121 O ALA B 1 1.637 -2.368 3.083 1.00 0.00 O -ATOM 122 N ALA B 2 1.958 -0.686 1.658 1.00 0.00 N -ATOM 123 H ALA B 2 1.509 -0.068 0.956 1.00 0.00 H -ATOM 124 CA ALA B 2 3.340 -0.443 1.780 1.00 0.00 C -ATOM 125 HA ALA B 2 3.618 -0.771 2.828 1.00 0.00 H -ATOM 126 CB ALA B 2 4.001 -1.341 0.676 1.00 0.00 C -ATOM 127 HB1 ALA B 2 5.096 -1.249 0.699 1.00 0.00 H -ATOM 128 HB2 ALA B 2 3.831 -2.432 0.815 1.00 0.00 H -ATOM 129 HB3 ALA B 2 3.608 -1.111 -0.258 1.00 0.00 H -ATOM 130 C ALA B 2 3.656 1.053 1.643 1.00 0.00 C -ATOM 131 O ALA B 2 2.958 1.835 2.249 1.00 0.00 O -HETATM 132 N H1D B 3 4.690 1.435 0.778 1.00 0.00 N -HETATM 133 H H1D B 3 5.204 0.639 0.262 1.00 0.00 H -HETATM 134 CA H1D B 3 5.356 2.758 0.785 1.00 0.00 C -HETATM 135 HA H1D B 3 5.378 2.964 1.848 1.00 0.00 H -HETATM 136 CB H1D B 3 6.800 2.601 0.345 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.036 1.534 0.347 1.00 0.00 H -HETATM 138 HB3 H1D B 3 7.014 3.113 -0.613 1.00 0.00 H -HETATM 139 CG H1D B 3 7.632 3.238 1.436 1.00 0.00 C -HETATM 140 ND1 H1D B 3 8.036 2.582 2.588 1.00 0.00 N -HETATM 141 CE1 H1D B 3 8.671 3.489 3.257 1.00 0.00 C -HETATM 142 HE1 H1D B 3 8.750 3.342 4.340 1.00 0.00 H -HETATM 143 NE2 H1D B 3 8.802 4.699 2.672 1.00 0.00 N -HETATM 144 HE2 H1D B 3 8.950 5.578 3.140 1.00 0.00 H -HETATM 145 CD2 H1D B 3 8.172 4.521 1.462 1.00 0.00 C -HETATM 146 HD2 H1D B 3 7.920 5.252 0.709 1.00 0.00 H -HETATM 147 P H1D B 3 7.758 0.863 3.207 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.209 0.190 3.143 1.00 0.00 O -HETATM 149 O2P H1D B 3 7.554 1.408 4.592 1.00 0.00 O -HETATM 150 O3P H1D B 3 6.696 0.039 2.635 1.00 0.00 O -HETATM 151 H1P H1D B 3 9.782 0.831 3.580 1.00 0.00 H -HETATM 152 C H1D B 3 4.543 3.906 0.167 1.00 0.00 C -HETATM 153 O H1D B 3 4.999 4.825 -0.528 1.00 0.00 O -HETATM 154 N H1E B 4 3.230 3.864 0.234 1.00 0.00 N -HETATM 155 H H1E B 4 2.802 3.059 0.739 1.00 0.00 H -HETATM 156 CA H1E B 4 2.364 4.836 -0.408 1.00 0.00 C -HETATM 157 HA H1E B 4 2.962 5.572 -0.956 1.00 0.00 H -HETATM 158 CB H1E B 4 1.531 4.023 -1.447 1.00 0.00 C -HETATM 159 HB2 H1E B 4 0.826 3.449 -0.782 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.159 4.706 -2.218 1.00 0.00 H -HETATM 161 CG H1E B 4 2.231 2.844 -2.146 1.00 0.00 C -HETATM 162 ND1 H1E B 4 1.879 1.546 -1.899 1.00 0.00 N -HETATM 163 HD1 H1E B 4 1.094 1.314 -1.298 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.844 0.751 -2.306 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.987 -0.338 -2.283 1.00 0.00 H -HETATM 166 NE2 H1E B 4 3.781 1.462 -2.985 1.00 0.00 N -HETATM 167 CD2 H1E B 4 3.469 2.817 -2.782 1.00 0.00 C -HETATM 168 HD2 H1E B 4 4.046 3.706 -2.986 1.00 0.00 H -HETATM 169 P H1E B 4 5.370 0.738 -3.504 1.00 0.00 P -HETATM 170 O1P H1E B 4 5.749 -0.095 -2.211 1.00 0.00 O -HETATM 171 O2P H1E B 4 4.764 -0.262 -4.435 1.00 0.00 O -HETATM 172 O3P H1E B 4 6.625 1.405 -3.922 1.00 0.00 O -HETATM 173 H1P H1E B 4 6.156 0.400 -1.498 1.00 0.00 H -HETATM 174 C H1E B 4 1.487 5.617 0.618 1.00 0.00 C -HETATM 175 O H1E B 4 0.560 6.292 0.269 1.00 0.00 O -HETATM 176 N H2E B 5 1.821 5.396 1.937 1.00 0.00 N -HETATM 177 H H2E B 5 2.704 4.905 2.140 1.00 0.00 H -HETATM 178 CA H2E B 5 1.230 5.995 3.089 1.00 0.00 C -HETATM 179 HA H2E B 5 1.440 7.104 3.097 1.00 0.00 H -HETATM 180 CB H2E B 5 -0.236 5.664 3.142 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.562 5.933 4.174 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.673 6.353 2.403 1.00 0.00 H -HETATM 183 CG H2E B 5 -0.481 4.199 2.886 1.00 0.00 C -HETATM 184 ND1 H2E B 5 -0.034 3.062 3.568 1.00 0.00 N -HETATM 185 HD1 H2E B 5 0.510 3.128 4.375 1.00 0.00 H -HETATM 186 CE1 H2E B 5 -0.362 1.959 2.867 1.00 0.00 C -HETATM 187 HE1 H2E B 5 0.017 0.928 2.953 1.00 0.00 H -HETATM 188 NE2 H2E B 5 -0.842 2.413 1.622 1.00 0.00 N -HETATM 189 CD2 H2E B 5 -0.944 3.767 1.693 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -1.295 4.373 0.865 1.00 0.00 H -HETATM 191 P H2E B 5 -1.213 1.351 0.237 1.00 0.00 P -HETATM 192 O1P H2E B 5 -1.842 1.788 -0.987 1.00 0.00 O -HETATM 193 O2P H2E B 5 0.170 0.967 0.234 1.00 0.00 O -HETATM 194 O3P H2E B 5 -2.100 0.571 1.160 1.00 0.00 O -HETATM 195 C H2E B 5 1.944 5.424 4.328 1.00 0.00 C -HETATM 196 O H2E B 5 2.016 6.114 5.378 1.00 0.00 O -ATOM 197 N ALA B 6 2.571 4.242 4.355 1.00 0.00 N -ATOM 198 H ALA B 6 2.639 3.823 3.472 1.00 0.00 H -ATOM 199 CA ALA B 6 3.927 4.201 4.968 1.00 0.00 C -ATOM 200 HA ALA B 6 3.958 4.659 5.979 1.00 0.00 H -ATOM 201 CB ALA B 6 4.226 2.730 5.247 1.00 0.00 C -ATOM 202 HB1 ALA B 6 4.175 2.247 4.289 1.00 0.00 H -ATOM 203 HB2 ALA B 6 5.185 2.493 5.658 1.00 0.00 H -ATOM 204 HB3 ALA B 6 3.425 2.331 5.863 1.00 0.00 H -ATOM 205 C ALA B 6 4.802 5.043 4.082 1.00 0.00 C -ATOM 206 O ALA B 6 4.614 5.004 2.815 1.00 0.00 O -ATOM 207 N ALA B 7 5.685 5.827 4.701 1.00 0.00 N -ATOM 208 H ALA B 7 5.837 5.687 5.694 1.00 0.00 H -ATOM 209 CA ALA B 7 6.447 6.820 3.995 1.00 0.00 C -ATOM 210 HA ALA B 7 6.589 6.465 2.990 1.00 0.00 H -ATOM 211 CB ALA B 7 5.617 8.089 3.928 1.00 0.00 C -ATOM 212 HB1 ALA B 7 5.661 8.515 4.903 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.142 8.770 3.249 1.00 0.00 H -ATOM 214 HB3 ALA B 7 4.526 7.814 3.666 1.00 0.00 H -ATOM 215 C ALA B 7 7.804 6.955 4.633 1.00 0.00 C -ATOM 216 O ALA B 7 7.860 6.850 5.878 1.00 0.00 O -ATOM 217 OXT ALA B 7 8.756 7.080 3.841 1.00 0.00 O +ATOM 110 N ALA B 1 0.417 -3.812 2.826 1.00 0.00 N +ATOM 111 H ALA B 1 0.631 -4.620 2.252 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.348 -3.109 2.106 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.463 -3.824 3.299 1.00 0.00 H +ATOM 114 CA ALA B 1 1.506 -3.488 3.734 1.00 0.00 C +ATOM 115 HA ALA B 1 1.586 -2.411 3.913 1.00 0.00 H +ATOM 116 CB ALA B 1 1.271 -4.114 5.089 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.326 -3.873 5.596 1.00 0.00 H +ATOM 118 HB2 ALA B 1 1.270 -5.136 4.955 1.00 0.00 H +ATOM 119 HB3 ALA B 1 2.130 -3.847 5.696 1.00 0.00 H +ATOM 120 C ALA B 1 2.845 -3.975 3.097 1.00 0.00 C +ATOM 121 O ALA B 1 3.303 -5.090 3.357 1.00 0.00 O +ATOM 122 N ALA B 2 3.367 -3.218 2.169 1.00 0.00 N +ATOM 123 H ALA B 2 2.908 -2.326 2.085 1.00 0.00 H +ATOM 124 CA ALA B 2 4.529 -3.344 1.328 1.00 0.00 C +ATOM 125 HA ALA B 2 5.445 -3.670 1.834 1.00 0.00 H +ATOM 126 CB ALA B 2 4.325 -4.447 0.315 1.00 0.00 C +ATOM 127 HB1 ALA B 2 3.484 -4.222 -0.296 1.00 0.00 H +ATOM 128 HB2 ALA B 2 5.157 -4.632 -0.401 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.185 -5.395 0.853 1.00 0.00 H +ATOM 130 C ALA B 2 4.773 -1.957 0.679 1.00 0.00 C +ATOM 131 O ALA B 2 4.523 -0.985 1.402 1.00 0.00 O +HETATM 132 N H1D B 3 5.187 -1.874 -0.602 1.00 0.00 N +HETATM 133 H H1D B 3 5.293 -2.725 -1.068 1.00 0.00 H +HETATM 134 CA H1D B 3 5.274 -0.584 -1.388 1.00 0.00 C +HETATM 135 HA H1D B 3 4.461 0.042 -0.996 1.00 0.00 H +HETATM 136 CB H1D B 3 6.587 0.225 -1.061 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.507 -0.390 -1.150 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.621 1.047 -1.834 1.00 0.00 H +HETATM 139 CG H1D B 3 6.661 0.821 0.291 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.204 0.250 1.455 1.00 0.00 N +HETATM 141 CE1 H1D B 3 6.782 1.039 2.457 1.00 0.00 C +HETATM 142 HE1 H1D B 3 6.972 0.744 3.430 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.952 1.994 2.112 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.316 2.552 2.767 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.802 1.846 0.704 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.229 2.476 0.063 1.00 0.00 H +HETATM 147 P H1D B 3 8.202 -1.287 1.677 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.508 -1.107 0.775 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.670 -1.045 3.091 1.00 0.00 O +HETATM 150 O3P H1D B 3 7.532 -2.584 1.379 1.00 0.00 O +HETATM 151 H1P H1D B 3 10.186 -0.547 1.196 1.00 0.00 H +HETATM 152 C H1D B 3 4.963 -0.698 -2.922 1.00 0.00 C +HETATM 153 O H1D B 3 5.786 -0.602 -3.797 1.00 0.00 O +HETATM 154 N H1E B 4 3.700 -1.006 -3.183 1.00 0.00 N +HETATM 155 H H1E B 4 3.084 -1.122 -2.415 1.00 0.00 H +HETATM 156 CA H1E B 4 3.095 -0.919 -4.509 1.00 0.00 C +HETATM 157 HA H1E B 4 3.835 -1.060 -5.263 1.00 0.00 H +HETATM 158 CB H1E B 4 1.956 -1.905 -4.669 1.00 0.00 C +HETATM 159 HB2 H1E B 4 1.090 -1.509 -4.174 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.697 -1.949 -5.701 1.00 0.00 H +HETATM 161 CG H1E B 4 2.230 -3.340 -4.129 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.007 -3.692 -2.842 1.00 0.00 N +HETATM 163 HD1 H1E B 4 1.900 -2.996 -2.094 1.00 0.00 H +HETATM 164 CE1 H1E B 4 1.961 -5.049 -2.809 1.00 0.00 C +HETATM 165 HE1 H1E B 4 1.756 -5.616 -1.951 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.125 -5.567 -4.060 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.418 -4.464 -4.878 1.00 0.00 C +HETATM 168 HD2 H1E B 4 2.459 -4.514 -5.943 1.00 0.00 H +HETATM 169 P H1E B 4 2.075 -7.330 -4.684 1.00 0.00 P +HETATM 170 O1P H1E B 4 3.709 -7.489 -4.771 1.00 0.00 O +HETATM 171 O2P H1E B 4 1.538 -8.346 -3.774 1.00 0.00 O +HETATM 172 O3P H1E B 4 1.554 -7.229 -6.060 1.00 0.00 O +HETATM 173 H1P H1E B 4 4.131 -7.377 -3.921 1.00 0.00 H +HETATM 174 C H1E B 4 2.637 0.528 -4.873 1.00 0.00 C +HETATM 175 O H1E B 4 2.399 0.879 -5.979 1.00 0.00 O +HETATM 176 N H2E B 5 2.459 1.420 -3.842 1.00 0.00 N +HETATM 177 H H2E B 5 2.748 1.063 -2.996 1.00 0.00 H +HETATM 178 CA H2E B 5 1.558 2.556 -3.926 1.00 0.00 C +HETATM 179 HA H2E B 5 1.087 2.639 -4.891 1.00 0.00 H +HETATM 180 CB H2E B 5 0.336 2.299 -2.977 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.155 3.218 -2.751 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.415 1.767 -3.529 1.00 0.00 H +HETATM 183 CG H2E B 5 0.575 1.481 -1.774 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.063 1.904 -0.563 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.020 2.902 -0.292 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.509 0.822 0.126 1.00 0.00 C +HETATM 187 HE1 H2E B 5 1.983 0.886 1.074 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.253 -0.271 -0.564 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.691 0.154 -1.777 1.00 0.00 C +HETATM 190 HD2 H2E B 5 0.377 -0.547 -2.556 1.00 0.00 H +HETATM 191 P H2E B 5 1.130 -1.937 0.018 1.00 0.00 P +HETATM 192 O1P H2E B 5 2.305 -1.779 -0.868 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.182 -1.528 1.427 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.405 -3.222 -0.115 1.00 0.00 O +HETATM 195 C H2E B 5 2.213 3.955 -3.709 1.00 0.00 C +HETATM 196 O H2E B 5 2.426 4.680 -4.677 1.00 0.00 O +ATOM 197 N ALA B 6 2.485 4.252 -2.427 1.00 0.00 N +ATOM 198 H ALA B 6 2.236 3.527 -1.787 1.00 0.00 H +ATOM 199 CA ALA B 6 3.079 5.459 -1.884 1.00 0.00 C +ATOM 200 HA ALA B 6 3.874 5.777 -2.520 1.00 0.00 H +ATOM 201 CB ALA B 6 1.951 6.488 -1.919 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.103 6.239 -1.227 1.00 0.00 H +ATOM 203 HB2 ALA B 6 2.264 7.448 -1.689 1.00 0.00 H +ATOM 204 HB3 ALA B 6 1.590 6.498 -2.991 1.00 0.00 H +ATOM 205 C ALA B 6 3.652 5.160 -0.512 1.00 0.00 C +ATOM 206 O ALA B 6 3.598 4.030 -0.056 1.00 0.00 O +ATOM 207 N ALA B 7 4.317 6.161 0.148 1.00 0.00 N +ATOM 208 H ALA B 7 4.059 7.108 -0.215 1.00 0.00 H +ATOM 209 CA ALA B 7 4.939 6.091 1.442 1.00 0.00 C +ATOM 210 HA ALA B 7 4.337 5.394 1.978 1.00 0.00 H +ATOM 211 CB ALA B 7 6.362 5.533 1.324 1.00 0.00 C +ATOM 212 HB1 ALA B 7 7.111 6.214 0.926 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.705 5.160 2.244 1.00 0.00 H +ATOM 214 HB3 ALA B 7 6.419 4.636 0.644 1.00 0.00 H +ATOM 215 C ALA B 7 4.997 7.517 2.015 1.00 0.00 C +ATOM 216 O ALA B 7 4.662 8.449 1.226 1.00 0.00 O +ATOM 217 OXT ALA B 7 5.407 7.665 3.150 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -5.065 -5.347 1.196 1.00 0.00 N -ATOM 2 H ALA A 1 -5.153 -6.065 0.464 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.547 -4.680 0.768 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.990 -5.032 1.356 1.00 0.00 H -ATOM 5 CA ALA A 1 -4.508 -5.898 2.491 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.552 -5.039 3.198 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.295 -6.899 3.253 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.975 -6.424 3.945 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -5.869 -7.497 2.538 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -4.693 -7.538 3.842 1.00 0.00 H -ATOM 11 C ALA A 1 -2.954 -6.201 2.302 1.00 0.00 C -ATOM 12 O ALA A 1 -2.154 -5.771 3.145 1.00 0.00 O -ATOM 13 N ALA A 2 -2.628 -6.905 1.218 1.00 0.00 N -ATOM 14 H ALA A 2 -3.338 -7.446 0.805 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.403 -6.774 0.412 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.454 -6.639 0.948 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.259 -8.182 -0.240 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.417 -8.114 -0.927 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.803 -8.964 0.451 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -2.145 -8.615 -0.853 1.00 0.00 H -ATOM 21 C ALA A 2 -1.467 -5.584 -0.496 1.00 0.00 C -ATOM 22 O ALA A 2 -2.243 -4.681 -0.253 1.00 0.00 O -HETATM 23 N H1D A 3 -0.624 -5.543 -1.554 1.00 0.00 N -HETATM 24 H H1D A 3 0.056 -6.311 -1.665 1.00 0.00 H -HETATM 25 CA H1D A 3 -0.537 -4.516 -2.629 1.00 0.00 C -HETATM 26 HA H1D A 3 -0.327 -3.543 -2.136 1.00 0.00 H -HETATM 27 CB H1D A 3 0.734 -4.831 -3.410 1.00 0.00 C -HETATM 28 HB2 H1D A 3 0.871 -5.922 -3.425 1.00 0.00 H -HETATM 29 HB3 H1D A 3 0.646 -4.454 -4.425 1.00 0.00 H -HETATM 30 CG H1D A 3 1.929 -4.057 -2.881 1.00 0.00 C -HETATM 31 ND1 H1D A 3 2.615 -4.231 -1.696 1.00 0.00 N -HETATM 32 CE1 H1D A 3 3.558 -3.301 -1.603 1.00 0.00 C -HETATM 33 HE1 H1D A 3 4.250 -3.330 -0.817 1.00 0.00 H -HETATM 34 NE2 H1D A 3 3.514 -2.530 -2.701 1.00 0.00 N -HETATM 35 HE2 H1D A 3 4.189 -1.758 -3.014 1.00 0.00 H -HETATM 36 CD2 H1D A 3 2.489 -2.991 -3.481 1.00 0.00 C -HETATM 37 HD2 H1D A 3 2.321 -2.451 -4.424 1.00 0.00 H -HETATM 38 P H1D A 3 2.457 -5.730 -0.651 1.00 0.00 P -HETATM 39 O1P H1D A 3 3.991 -6.090 -0.185 1.00 0.00 O -HETATM 40 O2P H1D A 3 1.836 -4.817 0.335 1.00 0.00 O -HETATM 41 O3P H1D A 3 1.740 -6.946 -1.126 1.00 0.00 O -HETATM 42 H1P H1D A 3 4.569 -6.210 -0.890 1.00 0.00 H -HETATM 43 C H1D A 3 -1.871 -4.370 -3.467 1.00 0.00 C -HETATM 44 O H1D A 3 -1.907 -4.833 -4.578 1.00 0.00 O -HETATM 45 N H1E A 4 -2.916 -3.798 -2.845 1.00 0.00 N -HETATM 46 H H1E A 4 -2.843 -3.497 -1.904 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.072 -3.384 -3.596 1.00 0.00 C -HETATM 48 HA H1E A 4 -3.758 -3.013 -4.580 1.00 0.00 H -HETATM 49 CB H1E A 4 -4.971 -4.556 -3.981 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -5.858 -4.194 -4.505 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -4.443 -5.252 -4.712 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.517 -5.376 -2.851 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.519 -5.001 -1.958 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.948 -4.018 -1.820 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -6.832 -6.093 -1.190 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -7.498 -6.133 -0.320 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -5.989 -7.117 -1.538 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -5.191 -6.706 -2.641 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.598 -7.315 -3.292 1.00 0.00 H -HETATM 60 P H1E A 4 -5.942 -8.803 -0.635 1.00 0.00 P -HETATM 61 O1P H1E A 4 -7.216 -8.569 0.291 1.00 0.00 O -HETATM 62 O2P H1E A 4 -6.304 -8.952 -2.053 1.00 0.00 O -HETATM 63 O3P H1E A 4 -4.843 -7.942 -0.159 1.00 0.00 O -HETATM 64 H1P H1E A 4 -7.035 -7.915 0.985 1.00 0.00 H -HETATM 65 C H1E A 4 -4.914 -2.228 -2.851 1.00 0.00 C -HETATM 66 O H1E A 4 -6.133 -2.227 -2.811 1.00 0.00 O -HETATM 67 N H2E A 5 -4.275 -1.242 -2.253 1.00 0.00 N -HETATM 68 H H2E A 5 -3.247 -1.431 -2.178 1.00 0.00 H -HETATM 69 CA H2E A 5 -4.854 0.136 -2.139 1.00 0.00 C -HETATM 70 HA H2E A 5 -5.902 0.019 -2.226 1.00 0.00 H -HETATM 71 CB H2E A 5 -4.639 0.663 -0.700 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -3.551 0.736 -0.582 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -5.085 1.655 -0.513 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.010 -0.346 0.332 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -4.419 -0.486 1.583 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -3.476 -0.137 1.835 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.094 -1.416 2.330 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.970 -1.737 3.364 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.024 -1.969 1.489 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.040 -1.225 0.328 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -6.750 -1.375 -0.455 1.00 0.00 H -HETATM 82 P H2E A 5 -7.302 -3.128 2.025 1.00 0.00 P -HETATM 83 O1P H2E A 5 -8.276 -2.063 2.408 1.00 0.00 O -HETATM 84 O2P H2E A 5 -7.550 -4.046 0.873 1.00 0.00 O -HETATM 85 O3P H2E A 5 -6.384 -3.618 3.059 1.00 0.00 O -HETATM 86 C H2E A 5 -4.429 1.147 -3.290 1.00 0.00 C -HETATM 87 O H2E A 5 -4.938 1.030 -4.415 1.00 0.00 O -ATOM 88 N ALA A 6 -3.603 2.171 -2.958 1.00 0.00 N -ATOM 89 H ALA A 6 -3.184 2.127 -2.006 1.00 0.00 H -ATOM 90 CA ALA A 6 -2.904 2.868 -4.026 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.595 3.110 -4.838 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.234 4.117 -3.489 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.456 3.810 -2.851 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -1.665 4.660 -4.199 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -2.947 4.825 -3.057 1.00 0.00 H -ATOM 96 C ALA A 6 -1.843 1.822 -4.647 1.00 0.00 C -ATOM 97 O ALA A 6 -1.679 1.746 -5.884 1.00 0.00 O -ATOM 98 N ALA A 7 -1.231 0.952 -3.765 1.00 0.00 N -ATOM 99 H ALA A 7 -1.105 1.245 -2.793 1.00 0.00 H -ATOM 100 CA ALA A 7 -0.849 -0.425 -3.956 1.00 0.00 C -ATOM 101 HA ALA A 7 -1.726 -0.889 -4.276 1.00 0.00 H -ATOM 102 CB ALA A 7 0.302 -0.574 -4.954 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.266 -0.191 -4.566 1.00 0.00 H -ATOM 104 HB2 ALA A 7 0.397 -1.681 -5.110 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.083 -0.018 -5.877 1.00 0.00 H -ATOM 106 C ALA A 7 -0.587 -1.053 -2.573 1.00 0.00 C -ATOM 107 O ALA A 7 0.574 -1.272 -2.212 1.00 0.00 O -ATOM 108 OXT ALA A 7 -1.535 -1.498 -1.846 1.00 0.00 O +ATOM 1 N ALA A 1 -6.250 -5.241 -0.983 1.00 0.00 N +ATOM 2 H ALA A 1 -6.587 -6.077 -1.524 1.00 0.00 H +ATOM 3 H2 ALA A 1 -5.990 -4.558 -1.662 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.927 -4.903 -0.316 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.049 -5.550 -0.179 1.00 0.00 C +ATOM 6 HA ALA A 1 -4.828 -4.655 0.458 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.329 -6.760 0.783 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.703 -7.589 0.211 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.374 -7.096 1.240 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.213 -6.473 1.459 1.00 0.00 H +ATOM 11 C ALA A 1 -3.909 -5.881 -1.019 1.00 0.00 C +ATOM 12 O ALA A 1 -3.208 -6.823 -0.822 1.00 0.00 O +ATOM 13 N ALA A 2 -3.476 -4.878 -1.747 1.00 0.00 N +ATOM 14 H ALA A 2 -4.101 -4.237 -2.168 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.190 -4.189 -1.465 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.411 -4.869 -1.072 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.611 -3.595 -2.760 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.324 -2.969 -3.296 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.635 -3.070 -2.614 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.418 -4.341 -3.492 1.00 0.00 H +ATOM 21 C ALA A 2 -2.491 -3.136 -0.358 1.00 0.00 C +ATOM 22 O ALA A 2 -2.836 -3.558 0.743 1.00 0.00 O +HETATM 23 N H1D A 3 -2.319 -1.859 -0.687 1.00 0.00 N +HETATM 24 H H1D A 3 -2.250 -1.688 -1.641 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.868 -0.793 0.217 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.613 -1.183 0.837 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.737 -0.440 1.168 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -1.568 -1.363 1.616 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.812 -0.234 0.640 1.00 0.00 H +HETATM 30 CG H1D A 3 -1.765 0.657 2.211 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -1.258 0.464 3.455 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -0.895 1.674 3.872 1.00 0.00 C +HETATM 33 HE1 H1D A 3 -0.455 1.924 4.807 1.00 0.00 H +HETATM 34 NE2 H1D A 3 -1.031 2.605 2.939 1.00 0.00 N +HETATM 35 HE2 H1D A 3 -0.498 3.491 2.847 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -1.579 1.938 1.875 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -1.520 2.223 0.848 1.00 0.00 H +HETATM 38 P H1D A 3 -1.523 -1.057 4.371 1.00 0.00 P +HETATM 39 O1P H1D A 3 -0.282 -0.978 5.461 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.685 -0.434 5.078 1.00 0.00 O +HETATM 41 O3P H1D A 3 -1.708 -2.491 3.956 1.00 0.00 O +HETATM 42 H1P H1D A 3 -0.370 -0.178 6.017 1.00 0.00 H +HETATM 43 C H1D A 3 -3.346 0.395 -0.583 1.00 0.00 C +HETATM 44 O H1D A 3 -2.481 1.036 -1.259 1.00 0.00 O +HETATM 45 N H1E A 4 -4.536 0.930 -0.303 1.00 0.00 N +HETATM 46 H H1E A 4 -5.180 0.458 0.257 1.00 0.00 H +HETATM 47 CA H1E A 4 -4.970 2.275 -0.631 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.045 2.818 -0.877 1.00 0.00 H +HETATM 49 CB H1E A 4 -5.829 2.229 -1.907 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -6.870 2.168 -1.593 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -5.628 3.211 -2.330 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.482 1.133 -2.897 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -5.992 -0.149 -2.852 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.654 -0.516 -2.209 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -5.378 -0.929 -3.699 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -5.417 -2.036 -3.783 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -4.332 -0.213 -4.256 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.462 1.056 -3.736 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -3.796 1.895 -4.011 1.00 0.00 H +HETATM 60 P H1E A 4 -3.068 -0.882 -5.390 1.00 0.00 P +HETATM 61 O1P H1E A 4 -1.768 -0.648 -4.541 1.00 0.00 O +HETATM 62 O2P H1E A 4 -3.522 -2.290 -5.303 1.00 0.00 O +HETATM 63 O3P H1E A 4 -3.200 -0.162 -6.657 1.00 0.00 O +HETATM 64 H1P H1E A 4 -1.447 0.235 -4.488 1.00 0.00 H +HETATM 65 C H1E A 4 -5.722 2.888 0.620 1.00 0.00 C +HETATM 66 O H1E A 4 -6.798 3.525 0.447 1.00 0.00 O +HETATM 67 N H2E A 5 -5.261 2.442 1.784 1.00 0.00 N +HETATM 68 H H2E A 5 -4.457 1.856 1.846 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.826 2.720 3.087 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.826 2.974 2.945 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.723 1.422 3.844 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.825 1.304 4.382 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.552 1.411 4.472 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.919 0.112 3.083 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -5.101 -0.939 3.241 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -4.325 -1.027 3.881 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.405 -1.888 2.385 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.923 -2.830 2.232 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.403 -1.441 1.579 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.810 -0.206 2.068 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.580 0.413 1.696 1.00 0.00 H +HETATM 82 P H2E A 5 -6.915 -2.157 -0.027 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.557 -1.070 -0.763 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.630 -2.558 -0.618 1.00 0.00 O +HETATM 85 O3P H2E A 5 -7.708 -3.323 0.357 1.00 0.00 O +HETATM 86 C H2E A 5 -5.091 3.886 3.700 1.00 0.00 C +HETATM 87 O H2E A 5 -5.799 4.694 4.251 1.00 0.00 O +ATOM 88 N ALA A 6 -3.758 3.926 3.597 1.00 0.00 N +ATOM 89 H ALA A 6 -3.280 3.045 3.291 1.00 0.00 H +ATOM 90 CA ALA A 6 -3.025 5.194 3.705 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.593 6.085 3.801 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.199 5.049 5.041 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.524 4.207 5.004 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.645 5.923 5.244 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.826 4.872 5.948 1.00 0.00 H +ATOM 96 C ALA A 6 -2.163 5.469 2.430 1.00 0.00 C +ATOM 97 O ALA A 6 -2.509 4.927 1.310 1.00 0.00 O +ATOM 98 N ALA A 7 -1.116 6.318 2.599 1.00 0.00 N +ATOM 99 H ALA A 7 -0.995 6.657 3.541 1.00 0.00 H +ATOM 100 CA ALA A 7 0.066 6.336 1.660 1.00 0.00 C +ATOM 101 HA ALA A 7 -0.293 6.701 0.664 1.00 0.00 H +ATOM 102 CB ALA A 7 1.046 7.310 2.236 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.331 6.857 3.139 1.00 0.00 H +ATOM 104 HB2 ALA A 7 1.941 7.516 1.640 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.592 8.297 2.484 1.00 0.00 H +ATOM 106 C ALA A 7 0.640 4.892 1.686 1.00 0.00 C +ATOM 107 O ALA A 7 0.853 4.490 2.816 1.00 0.00 O +ATOM 108 OXT ALA A 7 0.702 4.191 0.594 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.226 -2.471 0.108 1.00 0.00 N -ATOM 111 H ALA B 1 0.649 -3.387 -0.028 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.863 -1.794 -0.277 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.648 -2.374 -0.403 1.00 0.00 H -ATOM 114 CA ALA B 1 0.046 -2.006 1.479 1.00 0.00 C -ATOM 115 HA ALA B 1 -0.372 -1.049 1.507 1.00 0.00 H -ATOM 116 CB ALA B 1 -0.839 -2.927 2.324 1.00 0.00 C -ATOM 117 HB1 ALA B 1 -1.857 -2.854 1.889 1.00 0.00 H -ATOM 118 HB2 ALA B 1 -0.552 -3.992 2.151 1.00 0.00 H -ATOM 119 HB3 ALA B 1 -0.856 -2.575 3.370 1.00 0.00 H -ATOM 120 C ALA B 1 1.419 -1.758 2.262 1.00 0.00 C -ATOM 121 O ALA B 1 1.658 -2.291 3.342 1.00 0.00 O -ATOM 122 N ALA B 2 2.207 -0.821 1.700 1.00 0.00 N -ATOM 123 H ALA B 2 1.798 -0.236 0.974 1.00 0.00 H -ATOM 124 CA ALA B 2 3.512 -0.493 2.061 1.00 0.00 C -ATOM 125 HA ALA B 2 3.552 -0.659 3.136 1.00 0.00 H -ATOM 126 CB ALA B 2 4.538 -1.414 1.417 1.00 0.00 C -ATOM 127 HB1 ALA B 2 5.550 -1.399 1.879 1.00 0.00 H -ATOM 128 HB2 ALA B 2 4.220 -2.484 1.458 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.710 -1.221 0.336 1.00 0.00 H -ATOM 130 C ALA B 2 3.780 0.984 1.747 1.00 0.00 C -ATOM 131 O ALA B 2 3.182 1.827 2.448 1.00 0.00 O -HETATM 132 N H1D B 3 4.542 1.314 0.726 1.00 0.00 N -HETATM 133 H H1D B 3 5.077 0.554 0.249 1.00 0.00 H -HETATM 134 CA H1D B 3 5.338 2.573 0.777 1.00 0.00 C -HETATM 135 HA H1D B 3 5.382 3.010 1.802 1.00 0.00 H -HETATM 136 CB H1D B 3 6.758 2.298 0.270 1.00 0.00 C -HETATM 137 HB2 H1D B 3 6.996 1.243 0.113 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.899 2.696 -0.716 1.00 0.00 H -HETATM 139 CG H1D B 3 7.747 2.943 1.210 1.00 0.00 C -HETATM 140 ND1 H1D B 3 8.362 2.297 2.282 1.00 0.00 N -HETATM 141 CE1 H1D B 3 8.802 3.342 3.038 1.00 0.00 C -HETATM 142 HE1 H1D B 3 9.329 3.252 3.970 1.00 0.00 H -HETATM 143 NE2 H1D B 3 8.487 4.554 2.520 1.00 0.00 N -HETATM 144 HE2 H1D B 3 8.735 5.477 2.850 1.00 0.00 H -HETATM 145 CD2 H1D B 3 7.896 4.282 1.335 1.00 0.00 C -HETATM 146 HD2 H1D B 3 7.335 5.011 0.810 1.00 0.00 H -HETATM 147 P H1D B 3 8.075 0.583 2.836 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.191 0.367 4.035 1.00 0.00 O -HETATM 149 O2P H1D B 3 6.743 0.875 3.336 1.00 0.00 O -HETATM 150 O3P H1D B 3 8.353 -0.438 1.848 1.00 0.00 O -HETATM 151 H1P H1D B 3 8.918 0.559 4.908 1.00 0.00 H -HETATM 152 C H1D B 3 4.554 3.763 0.203 1.00 0.00 C -HETATM 153 O H1D B 3 5.207 4.730 -0.105 1.00 0.00 O -HETATM 154 N H1E B 4 3.231 3.703 0.037 1.00 0.00 N -HETATM 155 H H1E B 4 2.755 2.868 0.329 1.00 0.00 H -HETATM 156 CA H1E B 4 2.446 4.813 -0.449 1.00 0.00 C -HETATM 157 HA H1E B 4 3.163 5.537 -0.914 1.00 0.00 H -HETATM 158 CB H1E B 4 1.413 4.243 -1.472 1.00 0.00 C -HETATM 159 HB2 H1E B 4 0.594 4.030 -0.896 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.130 4.957 -2.197 1.00 0.00 H -HETATM 161 CG H1E B 4 1.987 3.032 -2.264 1.00 0.00 C -HETATM 162 ND1 H1E B 4 1.676 1.771 -1.962 1.00 0.00 N -HETATM 163 HD1 H1E B 4 0.949 1.541 -1.306 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.498 0.955 -2.627 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.537 -0.060 -2.602 1.00 0.00 H -HETATM 166 NE2 H1E B 4 3.483 1.657 -3.216 1.00 0.00 N -HETATM 167 CD2 H1E B 4 3.040 3.003 -3.106 1.00 0.00 C -HETATM 168 HD2 H1E B 4 3.672 3.823 -3.350 1.00 0.00 H -HETATM 169 P H1E B 4 5.091 0.972 -3.912 1.00 0.00 P -HETATM 170 O1P H1E B 4 5.858 0.594 -2.505 1.00 0.00 O -HETATM 171 O2P H1E B 4 4.280 -0.244 -4.203 1.00 0.00 O -HETATM 172 O3P H1E B 4 6.082 1.379 -4.967 1.00 0.00 O -HETATM 173 H1P H1E B 4 6.521 1.201 -2.214 1.00 0.00 H -HETATM 174 C H1E B 4 1.814 5.651 0.758 1.00 0.00 C -HETATM 175 O H1E B 4 1.249 6.663 0.371 1.00 0.00 O -HETATM 176 N H2E B 5 1.883 5.252 2.028 1.00 0.00 N -HETATM 177 H H2E B 5 2.479 4.465 2.281 1.00 0.00 H -HETATM 178 CA H2E B 5 1.354 5.954 3.157 1.00 0.00 C -HETATM 179 HA H2E B 5 1.473 7.010 2.926 1.00 0.00 H -HETATM 180 CB H2E B 5 -0.155 5.667 3.355 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.396 5.979 4.368 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.696 6.280 2.571 1.00 0.00 H -HETATM 183 CG H2E B 5 -0.380 4.171 3.142 1.00 0.00 C -HETATM 184 ND1 H2E B 5 0.128 3.129 3.826 1.00 0.00 N -HETATM 185 HD1 H2E B 5 0.843 3.249 4.583 1.00 0.00 H -HETATM 186 CE1 H2E B 5 0.011 1.992 3.103 1.00 0.00 C -HETATM 187 HE1 H2E B 5 0.376 1.072 3.342 1.00 0.00 H -HETATM 188 NE2 H2E B 5 -0.594 2.290 1.915 1.00 0.00 N -HETATM 189 CD2 H2E B 5 -0.703 3.660 1.919 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -1.072 4.248 1.053 1.00 0.00 H -HETATM 191 P H2E B 5 -0.911 1.237 0.539 1.00 0.00 P -HETATM 192 O1P H2E B 5 -1.352 1.916 -0.651 1.00 0.00 O -HETATM 193 O2P H2E B 5 0.469 0.855 0.428 1.00 0.00 O -HETATM 194 O3P H2E B 5 -1.839 0.406 1.293 1.00 0.00 O -HETATM 195 C H2E B 5 2.138 5.551 4.485 1.00 0.00 C -HETATM 196 O H2E B 5 2.130 6.341 5.476 1.00 0.00 O -ATOM 197 N ALA B 6 2.863 4.368 4.552 1.00 0.00 N -ATOM 198 H ALA B 6 2.789 3.638 3.809 1.00 0.00 H -ATOM 199 CA ALA B 6 4.137 4.292 5.188 1.00 0.00 C -ATOM 200 HA ALA B 6 4.098 4.878 6.069 1.00 0.00 H -ATOM 201 CB ALA B 6 4.613 2.903 5.448 1.00 0.00 C -ATOM 202 HB1 ALA B 6 4.787 2.453 4.488 1.00 0.00 H -ATOM 203 HB2 ALA B 6 5.576 2.885 5.938 1.00 0.00 H -ATOM 204 HB3 ALA B 6 3.806 2.299 5.913 1.00 0.00 H -ATOM 205 C ALA B 6 5.070 5.119 4.237 1.00 0.00 C -ATOM 206 O ALA B 6 4.926 4.985 3.029 1.00 0.00 O -ATOM 207 N ALA B 7 6.055 5.848 4.775 1.00 0.00 N -ATOM 208 H ALA B 7 6.256 5.793 5.722 1.00 0.00 H -ATOM 209 CA ALA B 7 6.740 6.864 4.034 1.00 0.00 C -ATOM 210 HA ALA B 7 7.000 6.431 3.041 1.00 0.00 H -ATOM 211 CB ALA B 7 6.005 8.237 3.992 1.00 0.00 C -ATOM 212 HB1 ALA B 7 5.976 8.656 5.000 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.617 8.893 3.372 1.00 0.00 H -ATOM 214 HB3 ALA B 7 5.001 8.200 3.596 1.00 0.00 H -ATOM 215 C ALA B 7 8.105 7.073 4.640 1.00 0.00 C -ATOM 216 O ALA B 7 8.094 7.162 5.864 1.00 0.00 O -ATOM 217 OXT ALA B 7 9.089 6.910 3.916 1.00 0.00 O +ATOM 110 N ALA B 1 0.529 -3.779 2.787 1.00 0.00 N +ATOM 111 H ALA B 1 0.421 -4.768 2.568 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.684 -3.198 1.966 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.372 -3.503 3.193 1.00 0.00 H +ATOM 114 CA ALA B 1 1.586 -3.513 3.775 1.00 0.00 C +ATOM 115 HA ALA B 1 1.667 -2.462 3.916 1.00 0.00 H +ATOM 116 CB ALA B 1 1.340 -4.252 5.147 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.629 -3.633 5.784 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.894 -5.212 5.040 1.00 0.00 H +ATOM 119 HB3 ALA B 1 2.209 -4.249 5.874 1.00 0.00 H +ATOM 120 C ALA B 1 2.884 -4.045 3.137 1.00 0.00 C +ATOM 121 O ALA B 1 3.265 -5.204 3.377 1.00 0.00 O +ATOM 122 N ALA B 2 3.387 -3.183 2.252 1.00 0.00 N +ATOM 123 H ALA B 2 2.870 -2.302 2.146 1.00 0.00 H +ATOM 124 CA ALA B 2 4.611 -3.236 1.407 1.00 0.00 C +ATOM 125 HA ALA B 2 5.416 -3.542 2.067 1.00 0.00 H +ATOM 126 CB ALA B 2 4.378 -4.318 0.346 1.00 0.00 C +ATOM 127 HB1 ALA B 2 3.440 -4.159 -0.148 1.00 0.00 H +ATOM 128 HB2 ALA B 2 5.237 -4.364 -0.318 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.389 -5.255 0.910 1.00 0.00 H +ATOM 130 C ALA B 2 4.827 -1.854 0.772 1.00 0.00 C +ATOM 131 O ALA B 2 4.478 -0.842 1.402 1.00 0.00 O +HETATM 132 N H1D B 3 5.427 -1.723 -0.446 1.00 0.00 N +HETATM 133 H H1D B 3 5.756 -2.551 -0.796 1.00 0.00 H +HETATM 134 CA H1D B 3 5.441 -0.502 -1.257 1.00 0.00 C +HETATM 135 HA H1D B 3 4.646 0.146 -0.824 1.00 0.00 H +HETATM 136 CB H1D B 3 6.743 0.308 -1.020 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.607 -0.310 -1.133 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.769 1.050 -1.799 1.00 0.00 H +HETATM 139 CG H1D B 3 6.760 1.005 0.374 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.152 0.469 1.579 1.00 0.00 N +HETATM 141 CE1 H1D B 3 6.658 1.263 2.550 1.00 0.00 C +HETATM 142 HE1 H1D B 3 6.644 1.030 3.570 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.867 2.180 2.009 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.144 2.720 2.524 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.922 2.021 0.650 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.326 2.591 -0.022 1.00 0.00 H +HETATM 147 P H1D B 3 8.219 -1.025 1.790 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.422 -0.599 0.860 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.677 -0.725 3.181 1.00 0.00 O +HETATM 150 O3P H1D B 3 7.898 -2.411 1.411 1.00 0.00 O +HETATM 151 H1P H1D B 3 9.939 0.131 1.217 1.00 0.00 H +HETATM 152 C H1D B 3 5.037 -0.544 -2.700 1.00 0.00 C +HETATM 153 O H1D B 3 5.781 -0.201 -3.622 1.00 0.00 O +HETATM 154 N H1E B 4 3.793 -1.006 -2.996 1.00 0.00 N +HETATM 155 H H1E B 4 3.212 -1.356 -2.265 1.00 0.00 H +HETATM 156 CA H1E B 4 3.346 -1.020 -4.375 1.00 0.00 C +HETATM 157 HA H1E B 4 4.104 -1.372 -5.036 1.00 0.00 H +HETATM 158 CB H1E B 4 2.023 -1.866 -4.519 1.00 0.00 C +HETATM 159 HB2 H1E B 4 1.191 -1.428 -3.997 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.705 -1.876 -5.567 1.00 0.00 H +HETATM 161 CG H1E B 4 2.179 -3.262 -3.988 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.030 -3.747 -2.694 1.00 0.00 N +HETATM 163 HD1 H1E B 4 1.991 -3.137 -1.877 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.026 -5.113 -2.768 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.131 -5.774 -1.903 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.172 -5.431 -4.041 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.109 -4.315 -4.829 1.00 0.00 C +HETATM 168 HD2 H1E B 4 1.989 -4.371 -5.903 1.00 0.00 H +HETATM 169 P H1E B 4 2.435 -7.208 -4.531 1.00 0.00 P +HETATM 170 O1P H1E B 4 4.087 -7.359 -4.602 1.00 0.00 O +HETATM 171 O2P H1E B 4 1.972 -8.242 -3.616 1.00 0.00 O +HETATM 172 O3P H1E B 4 1.900 -7.096 -5.906 1.00 0.00 O +HETATM 173 H1P H1E B 4 4.566 -7.191 -3.784 1.00 0.00 H +HETATM 174 C H1E B 4 2.881 0.369 -4.890 1.00 0.00 C +HETATM 175 O H1E B 4 2.648 0.474 -6.074 1.00 0.00 O +HETATM 176 N H2E B 5 2.662 1.341 -3.981 1.00 0.00 N +HETATM 177 H H2E B 5 2.869 1.106 -3.048 1.00 0.00 H +HETATM 178 CA H2E B 5 1.742 2.477 -4.134 1.00 0.00 C +HETATM 179 HA H2E B 5 1.552 2.469 -5.183 1.00 0.00 H +HETATM 180 CB H2E B 5 0.400 2.227 -3.253 1.00 0.00 C +HETATM 181 HB2 H2E B 5 -0.089 3.124 -3.064 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.206 1.598 -3.929 1.00 0.00 H +HETATM 183 CG H2E B 5 0.590 1.517 -1.903 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.341 1.962 -0.812 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.365 2.890 -0.440 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.766 0.875 -0.105 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.306 0.887 0.899 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.213 -0.226 -0.631 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.457 0.179 -1.767 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.010 -0.482 -2.467 1.00 0.00 H +HETATM 191 P H2E B 5 1.197 -1.907 0.198 1.00 0.00 P +HETATM 192 O1P H2E B 5 2.269 -1.710 -0.754 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.255 -1.330 1.549 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.433 -3.177 0.098 1.00 0.00 O +HETATM 195 C H2E B 5 2.505 3.793 -3.791 1.00 0.00 C +HETATM 196 O H2E B 5 3.164 4.335 -4.688 1.00 0.00 O +ATOM 197 N ALA B 6 2.367 4.217 -2.512 1.00 0.00 N +ATOM 198 H ALA B 6 1.800 3.658 -1.896 1.00 0.00 H +ATOM 199 CA ALA B 6 2.998 5.417 -1.885 1.00 0.00 C +ATOM 200 HA ALA B 6 3.851 5.673 -2.448 1.00 0.00 H +ATOM 201 CB ALA B 6 2.063 6.613 -1.862 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.243 6.440 -1.119 1.00 0.00 H +ATOM 203 HB2 ALA B 6 2.532 7.494 -1.593 1.00 0.00 H +ATOM 204 HB3 ALA B 6 1.693 6.743 -2.924 1.00 0.00 H +ATOM 205 C ALA B 6 3.596 5.109 -0.490 1.00 0.00 C +ATOM 206 O ALA B 6 3.481 3.979 0.041 1.00 0.00 O +ATOM 207 N ALA B 7 4.224 6.118 0.034 1.00 0.00 N +ATOM 208 H ALA B 7 4.285 7.094 -0.364 1.00 0.00 H +ATOM 209 CA ALA B 7 4.933 6.094 1.345 1.00 0.00 C +ATOM 210 HA ALA B 7 4.377 5.439 2.052 1.00 0.00 H +ATOM 211 CB ALA B 7 6.331 5.481 1.208 1.00 0.00 C +ATOM 212 HB1 ALA B 7 7.028 6.276 0.897 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.514 5.147 2.235 1.00 0.00 H +ATOM 214 HB3 ALA B 7 6.402 4.566 0.483 1.00 0.00 H +ATOM 215 C ALA B 7 4.997 7.555 1.931 1.00 0.00 C +ATOM 216 O ALA B 7 4.941 8.471 1.110 1.00 0.00 O +ATOM 217 OXT ALA B 7 5.216 7.628 3.128 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -4.540 -5.468 1.586 1.00 0.00 N -ATOM 2 H ALA A 1 -4.748 -6.316 1.091 1.00 0.00 H -ATOM 3 H2 ALA A 1 -4.095 -4.860 0.969 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.429 -5.014 1.862 1.00 0.00 H -ATOM 5 CA ALA A 1 -3.726 -5.713 2.787 1.00 0.00 C -ATOM 6 HA ALA A 1 -3.622 -4.745 3.256 1.00 0.00 H -ATOM 7 CB ALA A 1 -4.302 -6.654 3.880 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.068 -6.227 4.448 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.622 -7.572 3.348 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -3.525 -7.031 4.561 1.00 0.00 H -ATOM 11 C ALA A 1 -2.338 -6.188 2.398 1.00 0.00 C -ATOM 12 O ALA A 1 -1.394 -5.994 3.192 1.00 0.00 O -ATOM 13 N ALA A 2 -2.298 -6.800 1.195 1.00 0.00 N -ATOM 14 H ALA A 2 -3.111 -7.051 0.667 1.00 0.00 H -ATOM 15 CA ALA A 2 -1.146 -6.831 0.340 1.00 0.00 C -ATOM 16 HA ALA A 2 -0.157 -6.769 0.896 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.105 -8.176 -0.495 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -0.165 -8.230 -0.955 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -1.431 -9.033 0.039 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.871 -8.175 -1.301 1.00 0.00 H -ATOM 21 C ALA A 2 -1.143 -5.580 -0.474 1.00 0.00 C -ATOM 22 O ALA A 2 -1.868 -4.638 -0.168 1.00 0.00 O -HETATM 23 N H1D A 3 -0.448 -5.642 -1.655 1.00 0.00 N -HETATM 24 H H1D A 3 0.148 -6.475 -1.700 1.00 0.00 H -HETATM 25 CA H1D A 3 -0.230 -4.452 -2.563 1.00 0.00 C -HETATM 26 HA H1D A 3 -0.113 -3.577 -1.855 1.00 0.00 H -HETATM 27 CB H1D A 3 1.052 -4.665 -3.442 1.00 0.00 C -HETATM 28 HB2 H1D A 3 1.267 -5.734 -3.382 1.00 0.00 H -HETATM 29 HB3 H1D A 3 0.807 -4.288 -4.442 1.00 0.00 H -HETATM 30 CG H1D A 3 2.311 -3.923 -2.952 1.00 0.00 C -HETATM 31 ND1 H1D A 3 3.114 -4.237 -1.831 1.00 0.00 N -HETATM 32 CE1 H1D A 3 4.185 -3.455 -1.884 1.00 0.00 C -HETATM 33 HE1 H1D A 3 4.876 -3.364 -1.099 1.00 0.00 H -HETATM 34 NE2 H1D A 3 4.144 -2.769 -3.033 1.00 0.00 N -HETATM 35 HE2 H1D A 3 4.831 -2.064 -3.271 1.00 0.00 H -HETATM 36 CD2 H1D A 3 2.986 -2.999 -3.711 1.00 0.00 C -HETATM 37 HD2 H1D A 3 2.629 -2.571 -4.676 1.00 0.00 H -HETATM 38 P H1D A 3 2.599 -5.482 -0.607 1.00 0.00 P -HETATM 39 O1P H1D A 3 4.004 -5.618 0.155 1.00 0.00 O -HETATM 40 O2P H1D A 3 1.830 -4.415 0.104 1.00 0.00 O -HETATM 41 O3P H1D A 3 2.050 -6.839 -0.723 1.00 0.00 O -HETATM 42 H1P H1D A 3 4.695 -5.935 -0.372 1.00 0.00 H -HETATM 43 C H1D A 3 -1.518 -4.328 -3.402 1.00 0.00 C -HETATM 44 O H1D A 3 -1.554 -4.841 -4.504 1.00 0.00 O -HETATM 45 N H1E A 4 -2.611 -3.803 -2.835 1.00 0.00 N -HETATM 46 H H1E A 4 -2.381 -3.284 -2.008 1.00 0.00 H -HETATM 47 CA H1E A 4 -3.847 -3.429 -3.495 1.00 0.00 C -HETATM 48 HA H1E A 4 -3.568 -3.090 -4.580 1.00 0.00 H -HETATM 49 CB H1E A 4 -4.628 -4.740 -3.781 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -5.387 -4.463 -4.578 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -3.912 -5.347 -4.330 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.325 -5.464 -2.668 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.402 -5.004 -1.842 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.728 -4.036 -1.806 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -6.654 -6.051 -1.041 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -7.263 -6.015 -0.152 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -5.826 -7.106 -1.251 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.998 -6.671 -2.259 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.218 -7.290 -2.582 1.00 0.00 H -HETATM 60 P H1E A 4 -5.815 -8.640 -0.104 1.00 0.00 P -HETATM 61 O1P H1E A 4 -6.995 -8.289 0.898 1.00 0.00 O -HETATM 62 O2P H1E A 4 -6.295 -8.834 -1.476 1.00 0.00 O -HETATM 63 O3P H1E A 4 -4.640 -7.794 0.117 1.00 0.00 O -HETATM 64 H1P H1E A 4 -6.751 -7.718 1.603 1.00 0.00 H -HETATM 65 C H1E A 4 -4.778 -2.243 -3.010 1.00 0.00 C -HETATM 66 O H1E A 4 -6.003 -2.404 -2.974 1.00 0.00 O -HETATM 67 N H2E A 5 -4.248 -1.173 -2.480 1.00 0.00 N -HETATM 68 H H2E A 5 -3.290 -1.208 -2.325 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.050 0.002 -2.135 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.120 -0.054 -2.350 1.00 0.00 H -HETATM 71 CB H2E A 5 -4.870 0.231 -0.644 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -3.835 0.603 -0.495 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -5.501 1.053 -0.186 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.083 -0.904 0.389 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -4.260 -1.151 1.402 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -3.499 -0.503 1.610 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -4.840 -2.115 2.226 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.508 -2.172 3.247 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.005 -2.458 1.662 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.171 -1.667 0.525 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.041 -1.639 -0.109 1.00 0.00 H -HETATM 82 P H2E A 5 -7.312 -3.544 2.487 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.587 -2.229 2.964 1.00 0.00 O -HETATM 84 O2P H2E A 5 -7.507 -3.898 1.096 1.00 0.00 O -HETATM 85 O3P H2E A 5 -6.284 -4.278 3.224 1.00 0.00 O -HETATM 86 C H2E A 5 -4.663 1.229 -3.023 1.00 0.00 C -HETATM 87 O H2E A 5 -5.119 1.203 -4.198 1.00 0.00 O -ATOM 88 N ALA A 6 -3.839 2.236 -2.609 1.00 0.00 N -ATOM 89 H ALA A 6 -3.253 2.000 -1.820 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.075 2.923 -3.610 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.712 3.203 -4.486 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.404 4.187 -3.062 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.574 3.984 -2.360 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -1.964 4.782 -3.881 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.224 4.718 -2.647 1.00 0.00 H -ATOM 96 C ALA A 6 -1.903 2.073 -4.316 1.00 0.00 C -ATOM 97 O ALA A 6 -1.526 2.160 -5.447 1.00 0.00 O -ATOM 98 N ALA A 7 -1.435 1.156 -3.531 1.00 0.00 N -ATOM 99 H ALA A 7 -1.666 1.247 -2.566 1.00 0.00 H -ATOM 100 CA ALA A 7 -0.820 -0.104 -3.938 1.00 0.00 C -ATOM 101 HA ALA A 7 -1.502 -0.671 -4.529 1.00 0.00 H -ATOM 102 CB ALA A 7 0.505 0.136 -4.718 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.044 0.991 -4.289 1.00 0.00 H -ATOM 104 HB2 ALA A 7 1.032 -0.836 -4.738 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.328 0.366 -5.799 1.00 0.00 H -ATOM 106 C ALA A 7 -0.624 -0.919 -2.626 1.00 0.00 C -ATOM 107 O ALA A 7 0.560 -1.082 -2.244 1.00 0.00 O -ATOM 108 OXT ALA A 7 -1.608 -1.415 -2.016 1.00 0.00 O +ATOM 1 N ALA A 1 -6.293 -5.300 -0.914 1.00 0.00 N +ATOM 2 H ALA A 1 -6.647 -6.192 -1.286 1.00 0.00 H +ATOM 3 H2 ALA A 1 -6.049 -4.565 -1.533 1.00 0.00 H +ATOM 4 H3 ALA A 1 -7.081 -4.844 -0.427 1.00 0.00 H +ATOM 5 CA ALA A 1 -5.162 -5.450 0.043 1.00 0.00 C +ATOM 6 HA ALA A 1 -5.051 -4.524 0.488 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.312 -6.602 1.138 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.611 -7.501 0.681 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.345 -6.879 1.674 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.001 -6.270 1.986 1.00 0.00 H +ATOM 11 C ALA A 1 -3.881 -5.800 -0.740 1.00 0.00 C +ATOM 12 O ALA A 1 -3.343 -6.903 -0.653 1.00 0.00 O +ATOM 13 N ALA A 2 -3.434 -4.843 -1.535 1.00 0.00 N +ATOM 14 H ALA A 2 -4.132 -4.089 -1.506 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.114 -4.193 -1.335 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.381 -4.889 -0.920 1.00 0.00 H +ATOM 17 CB ALA A 2 -1.525 -3.739 -2.724 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -2.199 -3.109 -3.364 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -0.509 -3.221 -2.636 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -1.384 -4.634 -3.308 1.00 0.00 H +ATOM 21 C ALA A 2 -2.335 -3.126 -0.337 1.00 0.00 C +ATOM 22 O ALA A 2 -2.648 -3.405 0.835 1.00 0.00 O +HETATM 23 N H1D A 3 -2.320 -1.858 -0.787 1.00 0.00 N +HETATM 24 H H1D A 3 -2.001 -1.582 -1.673 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.799 -0.812 0.112 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.648 -1.073 0.671 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.735 -0.572 1.156 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -1.610 -1.428 1.729 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.853 -0.360 0.629 1.00 0.00 H +HETATM 30 CG H1D A 3 -1.838 0.615 2.024 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -1.866 0.579 3.421 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -1.502 1.752 3.858 1.00 0.00 C +HETATM 33 HE1 H1D A 3 -1.201 1.957 4.862 1.00 0.00 H +HETATM 34 NE2 H1D A 3 -1.135 2.557 2.878 1.00 0.00 N +HETATM 35 HE2 H1D A 3 -0.564 3.442 2.991 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -1.431 1.896 1.671 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -1.001 2.239 0.755 1.00 0.00 H +HETATM 38 P H1D A 3 -1.708 -1.000 4.407 1.00 0.00 P +HETATM 39 O1P H1D A 3 -0.626 -0.723 5.527 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.940 -0.377 4.878 1.00 0.00 O +HETATM 41 O3P H1D A 3 -1.587 -2.457 4.150 1.00 0.00 O +HETATM 42 H1P H1D A 3 -0.867 -0.047 6.129 1.00 0.00 H +HETATM 43 C H1D A 3 -3.315 0.440 -0.612 1.00 0.00 C +HETATM 44 O H1D A 3 -2.551 1.007 -1.451 1.00 0.00 O +HETATM 45 N H1E A 4 -4.528 0.874 -0.225 1.00 0.00 N +HETATM 46 H H1E A 4 -4.926 0.363 0.529 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.102 2.168 -0.595 1.00 0.00 C +HETATM 48 HA H1E A 4 -4.290 2.816 -0.959 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.052 1.981 -1.802 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.042 1.770 -1.356 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -6.022 2.958 -2.285 1.00 0.00 H +HETATM 52 CG H1E A 4 -5.675 0.964 -2.803 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.194 -0.344 -2.861 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -6.808 -0.720 -2.197 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -5.501 -1.082 -3.782 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -5.453 -2.127 -3.847 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -4.637 -0.287 -4.326 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -4.679 0.970 -3.759 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -4.079 1.851 -4.027 1.00 0.00 H +HETATM 60 P H1E A 4 -3.206 -0.819 -5.415 1.00 0.00 P +HETATM 61 O1P H1E A 4 -1.873 -0.556 -4.557 1.00 0.00 O +HETATM 62 O2P H1E A 4 -3.408 -2.305 -5.457 1.00 0.00 O +HETATM 63 O3P H1E A 4 -3.031 -0.084 -6.677 1.00 0.00 O +HETATM 64 H1P H1E A 4 -1.596 0.357 -4.442 1.00 0.00 H +HETATM 65 C H1E A 4 -5.743 2.824 0.683 1.00 0.00 C +HETATM 66 O H1E A 4 -6.879 3.342 0.685 1.00 0.00 O +HETATM 67 N H2E A 5 -5.075 2.642 1.850 1.00 0.00 N +HETATM 68 H H2E A 5 -4.165 2.173 1.773 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.771 2.773 3.133 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.792 3.038 2.999 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.762 1.416 3.887 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.838 1.289 4.392 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.535 1.314 4.662 1.00 0.00 H +HETATM 74 CG H2E A 5 -5.870 0.178 3.090 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -5.138 -0.966 3.282 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -4.458 -1.063 4.047 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -5.388 -1.871 2.331 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -4.793 -2.723 2.134 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.243 -1.373 1.452 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.583 -0.086 1.985 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -7.316 0.579 1.589 1.00 0.00 H +HETATM 82 P H2E A 5 -7.032 -2.226 0.005 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.821 -1.116 -0.571 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.861 -2.579 -0.762 1.00 0.00 O +HETATM 85 O3P H2E A 5 -7.721 -3.401 0.550 1.00 0.00 O +HETATM 86 C H2E A 5 -4.930 3.856 4.020 1.00 0.00 C +HETATM 87 O H2E A 5 -5.519 4.352 4.957 1.00 0.00 O +ATOM 88 N ALA A 6 -3.675 4.083 3.672 1.00 0.00 N +ATOM 89 H ALA A 6 -3.352 3.584 2.812 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.818 5.266 3.860 1.00 0.00 C +ATOM 91 HA ALA A 6 -3.462 6.110 4.016 1.00 0.00 H +ATOM 92 CB ALA A 6 -1.888 5.125 5.072 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -0.990 4.598 4.719 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.745 6.116 5.467 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.424 4.473 5.768 1.00 0.00 H +ATOM 96 C ALA A 6 -2.088 5.542 2.574 1.00 0.00 C +ATOM 97 O ALA A 6 -2.507 5.002 1.542 1.00 0.00 O +ATOM 98 N ALA A 7 -0.987 6.287 2.556 1.00 0.00 N +ATOM 99 H ALA A 7 -0.736 6.768 3.391 1.00 0.00 H +ATOM 100 CA ALA A 7 0.081 6.219 1.431 1.00 0.00 C +ATOM 101 HA ALA A 7 -0.479 6.322 0.550 1.00 0.00 H +ATOM 102 CB ALA A 7 1.043 7.333 1.549 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.479 7.203 2.548 1.00 0.00 H +ATOM 104 HB2 ALA A 7 1.798 7.253 0.822 1.00 0.00 H +ATOM 105 HB3 ALA A 7 0.484 8.278 1.394 1.00 0.00 H +ATOM 106 C ALA A 7 0.613 4.864 1.531 1.00 0.00 C +ATOM 107 O ALA A 7 0.891 4.474 2.718 1.00 0.00 O +ATOM 108 OXT ALA A 7 0.574 4.172 0.534 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.086 -2.163 0.251 1.00 0.00 N -ATOM 111 H ALA B 1 0.607 -3.064 0.130 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.427 -1.376 -0.339 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.843 -2.273 -0.079 1.00 0.00 H -ATOM 114 CA ALA B 1 0.100 -1.877 1.663 1.00 0.00 C -ATOM 115 HA ALA B 1 -0.366 -0.935 1.942 1.00 0.00 H -ATOM 116 CB ALA B 1 -0.726 -2.950 2.403 1.00 0.00 C -ATOM 117 HB1 ALA B 1 -1.737 -3.075 1.959 1.00 0.00 H -ATOM 118 HB2 ALA B 1 -0.088 -3.853 2.508 1.00 0.00 H -ATOM 119 HB3 ALA B 1 -0.970 -2.680 3.431 1.00 0.00 H -ATOM 120 C ALA B 1 1.512 -1.630 2.241 1.00 0.00 C -ATOM 121 O ALA B 1 1.829 -2.156 3.309 1.00 0.00 O -ATOM 122 N ALA B 2 2.092 -0.648 1.719 1.00 0.00 N -ATOM 123 H ALA B 2 1.553 -0.123 1.025 1.00 0.00 H -ATOM 124 CA ALA B 2 3.576 -0.420 1.810 1.00 0.00 C -ATOM 125 HA ALA B 2 3.955 -0.677 2.784 1.00 0.00 H -ATOM 126 CB ALA B 2 4.178 -1.385 0.853 1.00 0.00 C -ATOM 127 HB1 ALA B 2 5.250 -1.309 0.985 1.00 0.00 H -ATOM 128 HB2 ALA B 2 3.709 -2.383 0.930 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.077 -0.980 -0.132 1.00 0.00 H -ATOM 130 C ALA B 2 3.797 1.077 1.456 1.00 0.00 C -ATOM 131 O ALA B 2 3.041 1.886 1.942 1.00 0.00 O -HETATM 132 N H1D B 3 4.821 1.428 0.659 1.00 0.00 N -HETATM 133 H H1D B 3 5.300 0.660 0.365 1.00 0.00 H -HETATM 134 CA H1D B 3 5.501 2.734 0.523 1.00 0.00 C -HETATM 135 HA H1D B 3 5.533 3.166 1.578 1.00 0.00 H -HETATM 136 CB H1D B 3 6.992 2.601 0.130 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.109 1.564 -0.191 1.00 0.00 H -HETATM 138 HB3 H1D B 3 7.289 3.269 -0.686 1.00 0.00 H -HETATM 139 CG H1D B 3 7.990 3.011 1.247 1.00 0.00 C -HETATM 140 ND1 H1D B 3 8.280 2.283 2.414 1.00 0.00 N -HETATM 141 CE1 H1D B 3 8.817 3.144 3.292 1.00 0.00 C -HETATM 142 HE1 H1D B 3 8.848 3.072 4.385 1.00 0.00 H -HETATM 143 NE2 H1D B 3 8.970 4.348 2.716 1.00 0.00 N -HETATM 144 HE2 H1D B 3 9.142 5.237 3.216 1.00 0.00 H -HETATM 145 CD2 H1D B 3 8.400 4.296 1.459 1.00 0.00 C -HETATM 146 HD2 H1D B 3 8.189 5.123 0.811 1.00 0.00 H -HETATM 147 P H1D B 3 7.785 0.489 2.710 1.00 0.00 P -HETATM 148 O1P H1D B 3 8.438 -0.021 4.129 1.00 0.00 O -HETATM 149 O2P H1D B 3 6.542 1.158 3.112 1.00 0.00 O -HETATM 150 O3P H1D B 3 7.711 -0.692 1.828 1.00 0.00 O -HETATM 151 H1P H1D B 3 7.876 -0.075 4.898 1.00 0.00 H -HETATM 152 C H1D B 3 4.734 3.849 -0.213 1.00 0.00 C -HETATM 153 O H1D B 3 5.255 4.725 -0.879 1.00 0.00 O -HETATM 154 N H1E B 4 3.413 3.876 0.076 1.00 0.00 N -HETATM 155 H H1E B 4 3.013 3.191 0.647 1.00 0.00 H -HETATM 156 CA H1E B 4 2.344 4.703 -0.596 1.00 0.00 C -HETATM 157 HA H1E B 4 2.837 5.424 -1.325 1.00 0.00 H -HETATM 158 CB H1E B 4 1.458 3.754 -1.418 1.00 0.00 C -HETATM 159 HB2 H1E B 4 0.741 3.337 -0.732 1.00 0.00 H -HETATM 160 HB3 H1E B 4 0.747 4.328 -2.100 1.00 0.00 H -HETATM 161 CG H1E B 4 2.115 2.533 -2.100 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.000 1.249 -1.587 1.00 0.00 N -HETATM 163 HD1 H1E B 4 1.325 0.961 -0.885 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.975 0.455 -2.189 1.00 0.00 C -HETATM 165 HE1 H1E B 4 3.178 -0.580 -1.949 1.00 0.00 H -HETATM 166 NE2 H1E B 4 3.682 1.211 -3.030 1.00 0.00 N -HETATM 167 CD2 H1E B 4 3.189 2.494 -2.942 1.00 0.00 C -HETATM 168 HD2 H1E B 4 3.539 3.262 -3.582 1.00 0.00 H -HETATM 169 P H1E B 4 5.204 0.620 -3.926 1.00 0.00 P -HETATM 170 O1P H1E B 4 5.771 -0.225 -2.745 1.00 0.00 O -HETATM 171 O2P H1E B 4 4.507 -0.226 -4.921 1.00 0.00 O -HETATM 172 O3P H1E B 4 6.217 1.558 -4.342 1.00 0.00 O -HETATM 173 H1P H1E B 4 6.090 0.384 -2.072 1.00 0.00 H -HETATM 174 C H1E B 4 1.620 5.509 0.532 1.00 0.00 C -HETATM 175 O H1E B 4 0.787 6.359 0.310 1.00 0.00 O -HETATM 176 N H2E B 5 1.850 5.138 1.826 1.00 0.00 N -HETATM 177 H H2E B 5 2.488 4.419 2.026 1.00 0.00 H -HETATM 178 CA H2E B 5 1.358 5.888 2.925 1.00 0.00 C -HETATM 179 HA H2E B 5 1.469 6.935 2.750 1.00 0.00 H -HETATM 180 CB H2E B 5 -0.193 5.727 3.224 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.598 6.020 4.245 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.737 6.293 2.531 1.00 0.00 H -HETATM 183 CG H2E B 5 -0.661 4.310 3.152 1.00 0.00 C -HETATM 184 ND1 H2E B 5 -0.073 3.305 3.857 1.00 0.00 N -HETATM 185 HD1 H2E B 5 0.563 3.493 4.627 1.00 0.00 H -HETATM 186 CE1 H2E B 5 -0.345 2.181 3.203 1.00 0.00 C -HETATM 187 HE1 H2E B 5 0.124 1.244 3.398 1.00 0.00 H -HETATM 188 NE2 H2E B 5 -0.977 2.406 2.068 1.00 0.00 N -HETATM 189 CD2 H2E B 5 -1.185 3.762 2.025 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -1.560 4.317 1.124 1.00 0.00 H -HETATM 191 P H2E B 5 -1.180 1.243 0.616 1.00 0.00 P -HETATM 192 O1P H2E B 5 -1.762 1.707 -0.664 1.00 0.00 O -HETATM 193 O2P H2E B 5 0.281 1.018 0.671 1.00 0.00 O -HETATM 194 O3P H2E B 5 -2.000 0.448 1.513 1.00 0.00 O -HETATM 195 C H2E B 5 2.157 5.562 4.174 1.00 0.00 C -HETATM 196 O H2E B 5 2.127 6.389 5.008 1.00 0.00 O -ATOM 197 N ALA B 6 2.868 4.429 4.278 1.00 0.00 N -ATOM 198 H ALA B 6 2.845 3.750 3.560 1.00 0.00 H -ATOM 199 CA ALA B 6 4.131 4.560 4.978 1.00 0.00 C -ATOM 200 HA ALA B 6 3.935 5.157 5.871 1.00 0.00 H -ATOM 201 CB ALA B 6 4.564 3.137 5.385 1.00 0.00 C -ATOM 202 HB1 ALA B 6 5.022 2.507 4.614 1.00 0.00 H -ATOM 203 HB2 ALA B 6 5.332 3.387 6.143 1.00 0.00 H -ATOM 204 HB3 ALA B 6 3.764 2.707 5.926 1.00 0.00 H -ATOM 205 C ALA B 6 5.198 5.260 4.028 1.00 0.00 C -ATOM 206 O ALA B 6 5.282 4.905 2.866 1.00 0.00 O -ATOM 207 N ALA B 7 5.985 6.180 4.528 1.00 0.00 N -ATOM 208 H ALA B 7 5.889 6.525 5.534 1.00 0.00 H -ATOM 209 CA ALA B 7 7.005 6.875 3.806 1.00 0.00 C -ATOM 210 HA ALA B 7 7.377 6.440 2.884 1.00 0.00 H -ATOM 211 CB ALA B 7 6.385 8.230 3.361 1.00 0.00 C -ATOM 212 HB1 ALA B 7 5.947 8.782 4.185 1.00 0.00 H -ATOM 213 HB2 ALA B 7 7.116 8.753 2.775 1.00 0.00 H -ATOM 214 HB3 ALA B 7 5.628 7.986 2.618 1.00 0.00 H -ATOM 215 C ALA B 7 8.377 7.001 4.599 1.00 0.00 C -ATOM 216 O ALA B 7 8.304 7.253 5.836 1.00 0.00 O -ATOM 217 OXT ALA B 7 9.400 6.883 3.924 1.00 0.00 O +ATOM 110 N ALA B 1 0.795 -3.936 2.708 1.00 0.00 N +ATOM 111 H ALA B 1 0.881 -4.899 2.617 1.00 0.00 H +ATOM 112 H2 ALA B 1 1.000 -3.555 1.845 1.00 0.00 H +ATOM 113 H3 ALA B 1 -0.128 -3.592 3.082 1.00 0.00 H +ATOM 114 CA ALA B 1 1.830 -3.559 3.667 1.00 0.00 C +ATOM 115 HA ALA B 1 1.829 -2.497 3.746 1.00 0.00 H +ATOM 116 CB ALA B 1 1.610 -4.212 5.061 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.812 -3.634 5.624 1.00 0.00 H +ATOM 118 HB2 ALA B 1 1.600 -5.278 5.086 1.00 0.00 H +ATOM 119 HB3 ALA B 1 2.513 -3.908 5.656 1.00 0.00 H +ATOM 120 C ALA B 1 3.140 -3.947 3.111 1.00 0.00 C +ATOM 121 O ALA B 1 3.703 -4.979 3.458 1.00 0.00 O +ATOM 122 N ALA B 2 3.599 -3.081 2.164 1.00 0.00 N +ATOM 123 H ALA B 2 2.983 -2.348 1.859 1.00 0.00 H +ATOM 124 CA ALA B 2 4.770 -3.093 1.312 1.00 0.00 C +ATOM 125 HA ALA B 2 5.646 -3.261 1.945 1.00 0.00 H +ATOM 126 CB ALA B 2 4.555 -4.195 0.284 1.00 0.00 C +ATOM 127 HB1 ALA B 2 3.696 -3.910 -0.316 1.00 0.00 H +ATOM 128 HB2 ALA B 2 5.438 -4.383 -0.336 1.00 0.00 H +ATOM 129 HB3 ALA B 2 4.269 -5.120 0.829 1.00 0.00 H +ATOM 130 C ALA B 2 4.844 -1.694 0.655 1.00 0.00 C +ATOM 131 O ALA B 2 4.382 -0.715 1.268 1.00 0.00 O +HETATM 132 N H1D B 3 5.397 -1.621 -0.514 1.00 0.00 N +HETATM 133 H H1D B 3 5.883 -2.340 -0.929 1.00 0.00 H +HETATM 134 CA H1D B 3 5.353 -0.358 -1.234 1.00 0.00 C +HETATM 135 HA H1D B 3 4.490 0.204 -0.922 1.00 0.00 H +HETATM 136 CB H1D B 3 6.616 0.406 -0.871 1.00 0.00 C +HETATM 137 HB2 H1D B 3 7.473 -0.214 -1.034 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.588 1.195 -1.585 1.00 0.00 H +HETATM 139 CG H1D B 3 6.545 0.939 0.518 1.00 0.00 C +HETATM 140 ND1 H1D B 3 7.173 0.570 1.665 1.00 0.00 N +HETATM 141 CE1 H1D B 3 6.701 1.321 2.654 1.00 0.00 C +HETATM 142 HE1 H1D B 3 7.098 1.193 3.664 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.775 2.226 2.203 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.199 2.783 2.780 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.649 1.960 0.870 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.021 2.505 0.154 1.00 0.00 H +HETATM 147 P H1D B 3 8.357 -0.832 1.878 1.00 0.00 P +HETATM 148 O1P H1D B 3 9.638 -0.251 1.216 1.00 0.00 O +HETATM 149 O2P H1D B 3 8.526 -0.774 3.352 1.00 0.00 O +HETATM 150 O3P H1D B 3 8.111 -2.138 1.258 1.00 0.00 O +HETATM 151 H1P H1D B 3 10.254 0.180 1.822 1.00 0.00 H +HETATM 152 C H1D B 3 5.113 -0.473 -2.732 1.00 0.00 C +HETATM 153 O H1D B 3 5.889 -0.066 -3.627 1.00 0.00 O +HETATM 154 N H1E B 4 3.930 -0.996 -2.992 1.00 0.00 N +HETATM 155 H H1E B 4 3.265 -1.364 -2.281 1.00 0.00 H +HETATM 156 CA H1E B 4 3.393 -1.020 -4.353 1.00 0.00 C +HETATM 157 HA H1E B 4 4.043 -1.440 -5.093 1.00 0.00 H +HETATM 158 CB H1E B 4 2.108 -1.908 -4.319 1.00 0.00 C +HETATM 159 HB2 H1E B 4 1.294 -1.624 -3.656 1.00 0.00 H +HETATM 160 HB3 H1E B 4 1.660 -1.872 -5.311 1.00 0.00 H +HETATM 161 CG H1E B 4 2.300 -3.360 -3.956 1.00 0.00 C +HETATM 162 ND1 H1E B 4 2.248 -3.775 -2.654 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.346 -3.160 -1.877 1.00 0.00 H +HETATM 164 CE1 H1E B 4 2.243 -5.131 -2.615 1.00 0.00 C +HETATM 165 HE1 H1E B 4 2.284 -5.745 -1.720 1.00 0.00 H +HETATM 166 NE2 H1E B 4 2.322 -5.583 -3.925 1.00 0.00 N +HETATM 167 CD2 H1E B 4 2.464 -4.465 -4.750 1.00 0.00 C +HETATM 168 HD2 H1E B 4 2.502 -4.471 -5.817 1.00 0.00 H +HETATM 169 P H1E B 4 2.740 -7.252 -4.437 1.00 0.00 P +HETATM 170 O1P H1E B 4 4.358 -7.193 -4.379 1.00 0.00 O +HETATM 171 O2P H1E B 4 2.347 -8.296 -3.441 1.00 0.00 O +HETATM 172 O3P H1E B 4 2.419 -7.232 -5.900 1.00 0.00 O +HETATM 173 H1P H1E B 4 4.700 -7.020 -3.528 1.00 0.00 H +HETATM 174 C H1E B 4 3.101 0.416 -4.860 1.00 0.00 C +HETATM 175 O H1E B 4 3.235 0.746 -6.066 1.00 0.00 O +HETATM 176 N H2E B 5 2.614 1.216 -3.938 1.00 0.00 N +HETATM 177 H H2E B 5 2.357 0.830 -3.081 1.00 0.00 H +HETATM 178 CA H2E B 5 1.869 2.552 -4.016 1.00 0.00 C +HETATM 179 HA H2E B 5 1.594 2.721 -5.097 1.00 0.00 H +HETATM 180 CB H2E B 5 0.571 2.396 -3.187 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.111 3.361 -3.031 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.166 1.827 -3.850 1.00 0.00 H +HETATM 183 CG H2E B 5 0.718 1.583 -1.910 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.350 1.926 -0.712 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.469 2.851 -0.318 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.607 0.815 -0.037 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.068 0.774 0.941 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.093 -0.220 -0.714 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.510 0.251 -1.859 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.021 -0.316 -2.618 1.00 0.00 H +HETATM 191 P H2E B 5 1.016 -1.909 -0.020 1.00 0.00 P +HETATM 192 O1P H2E B 5 2.224 -1.724 -0.845 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.281 -1.538 1.376 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.516 -3.297 -0.133 1.00 0.00 O +HETATM 195 C H2E B 5 2.646 3.818 -3.684 1.00 0.00 C +HETATM 196 O H2E B 5 3.530 4.300 -4.430 1.00 0.00 O +ATOM 197 N ALA B 6 2.405 4.395 -2.530 1.00 0.00 N +ATOM 198 H ALA B 6 1.726 3.964 -1.878 1.00 0.00 H +ATOM 199 CA ALA B 6 3.016 5.609 -1.968 1.00 0.00 C +ATOM 200 HA ALA B 6 3.718 6.076 -2.588 1.00 0.00 H +ATOM 201 CB ALA B 6 1.858 6.569 -1.753 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.108 6.109 -1.130 1.00 0.00 H +ATOM 203 HB2 ALA B 6 2.245 7.501 -1.432 1.00 0.00 H +ATOM 204 HB3 ALA B 6 1.260 6.775 -2.742 1.00 0.00 H +ATOM 205 C ALA B 6 3.711 5.286 -0.621 1.00 0.00 C +ATOM 206 O ALA B 6 3.615 4.176 -0.053 1.00 0.00 O +ATOM 207 N ALA B 7 4.390 6.307 -0.026 1.00 0.00 N +ATOM 208 H ALA B 7 4.288 7.293 -0.342 1.00 0.00 H +ATOM 209 CA ALA B 7 5.033 6.241 1.267 1.00 0.00 C +ATOM 210 HA ALA B 7 4.405 5.541 1.796 1.00 0.00 H +ATOM 211 CB ALA B 7 6.408 5.639 1.128 1.00 0.00 C +ATOM 212 HB1 ALA B 7 7.123 6.258 0.563 1.00 0.00 H +ATOM 213 HB2 ALA B 7 6.827 5.619 2.099 1.00 0.00 H +ATOM 214 HB3 ALA B 7 6.401 4.583 0.767 1.00 0.00 H +ATOM 215 C ALA B 7 4.998 7.689 1.942 1.00 0.00 C +ATOM 216 O ALA B 7 4.791 8.681 1.242 1.00 0.00 O +ATOM 217 OXT ALA B 7 5.374 7.762 3.117 1.00 0.00 O TER 218 ALA B 7 ENDMDL CONECT 21 23 diff --git a/amber/test/cases/water.01/test.0.leap b/amber/test/cases/water.01/test.0.leap new file mode 100644 index 00000000..c7bd6e6c --- /dev/null +++ b/amber/test/cases/water.01/test.0.leap @@ -0,0 +1,11 @@ +source leaprc.water.opc +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.01/test.json b/amber/test/cases/water.01/test.json new file mode 100644 index 00000000..35024d73 --- /dev/null +++ b/amber/test/cases/water.01/test.json @@ -0,0 +1,19 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.opc" + ], + [ + "opc.xml", + "ions/ionslm_126_opc.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.01/test.pdb b/amber/test/cases/water.01/test.pdb new file mode 100644 index 00000000..e0397917 --- /dev/null +++ b/amber/test/cases/water.01/test.pdb @@ -0,0 +1,112 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -3.370 -0.293 2.476 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.681 0.131 3.172 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.905 0.315 2.057 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.347 -0.140 2.517 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.341 -1.063 -1.893 1.00 0.00 O +HETATM 7 H1 HOH B 1 0.084 -0.804 -2.610 1.00 0.00 H +HETATM 8 H2 HOH B 1 0.211 -1.628 -1.522 1.00 0.00 H +HETATM 9 EPW HOH B 1 -0.196 -1.108 -1.944 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 2.034 0.784 1.921 1.00 0.00 O +HETATM 12 H1 HOH C 1 2.820 0.423 2.029 1.00 0.00 H +HETATM 13 H2 HOH C 1 2.206 1.637 1.860 1.00 0.00 H +HETATM 14 EPW HOH C 1 2.175 0.857 1.928 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.757 -0.142 -2.607 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.462 -0.811 -3.084 1.00 0.00 H +HETATM 18 H2 HOH D 1 5.441 -0.479 -2.183 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.815 -0.291 -2.615 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -3.794 -0.568 2.973 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.084 -0.131 3.230 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.485 -1.132 2.384 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.643 -0.587 2.924 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.340 -1.253 -1.987 1.00 0.00 O +HETATM 7 H1 HOH B 1 -0.629 -1.100 -1.178 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.141 -2.102 -1.977 1.00 0.00 H +HETATM 9 EPW HOH B 1 -0.353 -1.356 -1.866 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 2.078 0.949 1.950 1.00 0.00 O +HETATM 12 H1 HOH C 1 1.857 0.156 2.240 1.00 0.00 H +HETATM 13 H2 HOH C 1 2.562 1.276 2.598 1.00 0.00 H +HETATM 14 EPW HOH C 1 2.117 0.880 2.089 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.904 0.364 -2.753 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.389 0.488 -3.446 1.00 0.00 H +HETATM 18 H2 HOH D 1 5.083 -0.489 -2.780 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.854 0.256 -2.859 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.767 -0.701 2.962 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.783 0.162 2.834 1.00 0.00 H +HETATM 3 H2 HOH A 1 -4.611 -0.917 3.008 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.894 -0.605 2.950 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.297 -1.834 -2.377 1.00 0.00 O +HETATM 7 H1 HOH B 1 -0.606 -2.607 -2.116 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.227 -1.922 -3.242 1.00 0.00 H +HETATM 9 EPW HOH B 1 -0.332 -1.961 -2.466 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 2.146 1.064 2.008 1.00 0.00 O +HETATM 12 H1 HOH C 1 1.529 1.199 1.407 1.00 0.00 H +HETATM 13 H2 HOH C 1 1.841 0.389 2.468 1.00 0.00 H +HETATM 14 EPW HOH C 1 2.010 0.984 1.987 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.744 0.510 -2.750 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.602 1.041 -2.073 1.00 0.00 H +HETATM 18 H2 HOH D 1 3.941 0.287 -3.008 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.605 0.556 -2.688 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -3.739 -0.547 2.896 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.980 -0.912 2.670 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.908 -0.894 3.679 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.652 -0.652 2.978 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.029 -2.233 -2.749 1.00 0.00 O +HETATM 7 H1 HOH B 1 0.798 -2.469 -2.895 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.288 -1.909 -3.516 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.055 -2.220 -2.884 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 1.962 0.809 1.915 1.00 0.00 O +HETATM 12 H1 HOH C 1 2.179 0.141 1.398 1.00 0.00 H +HETATM 13 H2 HOH C 1 1.393 1.264 1.435 1.00 0.00 H +HETATM 14 EPW HOH C 1 1.910 0.777 1.768 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.344 0.686 -2.654 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.556 -0.161 -2.669 1.00 0.00 H +HETATM 18 H2 HOH D 1 4.405 0.897 -1.810 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.384 0.592 -2.532 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -3.717 -0.227 2.472 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.707 0.645 2.483 1.00 0.00 H +HETATM 3 H2 HOH A 1 -4.175 -0.436 3.185 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.783 -0.129 2.579 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 0.085 -2.205 -2.957 1.00 0.00 O +HETATM 7 H1 HOH B 1 0.693 -2.041 -3.560 1.00 0.00 H +HETATM 8 H2 HOH B 1 0.512 -2.108 -2.202 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.238 -2.167 -2.934 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 1.623 0.524 1.800 1.00 0.00 O +HETATM 12 H1 HOH C 1 0.805 0.564 2.102 1.00 0.00 H +HETATM 13 H2 HOH C 1 1.853 -0.305 1.939 1.00 0.00 H +HETATM 14 EPW HOH C 1 1.536 0.408 1.865 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.200 0.972 -2.547 1.00 0.00 O +HETATM 17 H1 HOH D 1 3.429 1.187 -2.200 1.00 0.00 H +HETATM 18 H2 HOH D 1 4.754 1.046 -1.877 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.168 1.015 -2.397 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.02/test.0.leap b/amber/test/cases/water.02/test.0.leap new file mode 100644 index 00000000..972e9550 --- /dev/null +++ b/amber/test/cases/water.02/test.0.leap @@ -0,0 +1,11 @@ +source leaprc.water.opc3 +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.02/test.json b/amber/test/cases/water.02/test.json new file mode 100644 index 00000000..77a3f190 --- /dev/null +++ b/amber/test/cases/water.02/test.json @@ -0,0 +1,19 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.opc3" + ], + [ + "opc3.xml", + "ions/ionslm_126_opc3.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.02/test.pdb b/amber/test/cases/water.02/test.pdb new file mode 100644 index 00000000..26918965 --- /dev/null +++ b/amber/test/cases/water.02/test.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -2.417 -1.010 -0.053 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.585 -1.615 0.698 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.495 -0.083 0.251 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.242 2.044 2.361 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.596 1.875 1.464 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.193 3.009 2.516 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.286 1.814 -2.595 1.00 0.00 O +HETATM 10 H1 HOH C 1 0.938 0.900 -2.647 1.00 0.00 H +HETATM 11 H2 HOH C 1 0.763 2.396 -3.182 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.402 -1.688 0.534 1.00 0.00 O +HETATM 14 H1 HOH D 1 3.345 -1.468 0.391 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.841 -0.978 0.162 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -2.776 -0.868 0.164 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.785 -1.810 -0.104 1.00 0.00 H +HETATM 3 H2 HOH A 1 -1.867 -0.610 0.419 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.731 2.570 2.461 1.00 0.00 O +HETATM 6 H1 HOH B 1 1.176 2.796 1.619 1.00 0.00 H +HETATM 7 H2 HOH B 1 1.397 2.509 3.176 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.670 1.844 -2.830 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.375 0.917 -2.720 1.00 0.00 H +HETATM 11 H2 HOH C 1 0.989 2.449 -2.471 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.622 -1.926 0.686 1.00 0.00 O +HETATM 14 H1 HOH D 1 3.317 -2.298 1.265 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.805 -2.173 -0.244 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.014 -0.282 0.140 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.258 0.550 -0.314 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.424 -0.302 1.029 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.838 3.051 2.350 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.160 2.348 2.415 1.00 0.00 H +HETATM 7 H2 HOH B 1 1.613 2.807 2.897 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.420 1.865 -2.760 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.851 1.367 -3.484 1.00 0.00 H +HETATM 11 H2 HOH C 1 1.668 1.470 -1.900 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.757 -2.628 0.896 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.463 -3.559 0.966 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.049 -2.093 0.481 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -3.158 0.159 0.070 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.525 0.891 0.220 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.711 -0.563 -0.416 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.803 3.230 2.354 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.858 2.935 3.286 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.866 2.454 1.761 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.251 1.733 -2.323 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.413 2.652 -2.618 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.076 1.213 -2.410 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.568 -3.275 1.079 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.258 -2.554 0.495 1.00 0.00 H +HETATM 15 H2 HOH D 1 3.367 -2.983 1.563 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -3.175 0.130 -0.190 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.520 0.766 0.469 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.623 0.605 -0.844 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 1.121 3.143 2.391 1.00 0.00 O +HETATM 6 H1 HOH B 1 1.609 3.135 1.542 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.733 4.031 2.536 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.014 1.404 -2.220 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.264 2.334 -2.040 1.00 0.00 H +HETATM 11 H2 HOH C 1 0.246 1.384 -2.826 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.545 -3.606 1.318 1.00 0.00 O +HETATM 14 H1 HOH D 1 3.519 -3.520 1.371 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.263 -4.412 1.797 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.03/test.0.leap b/amber/test/cases/water.03/test.0.leap new file mode 100644 index 00000000..17328c3a --- /dev/null +++ b/amber/test/cases/water.03/test.0.leap @@ -0,0 +1,11 @@ +source leaprc.water.spce +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.03/test.json b/amber/test/cases/water.03/test.json new file mode 100644 index 00000000..7218108e --- /dev/null +++ b/amber/test/cases/water.03/test.json @@ -0,0 +1,18 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.spce" + ], + [ + "spce_standard.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.03/test.pdb b/amber/test/cases/water.03/test.pdb new file mode 100644 index 00000000..a422a0c0 --- /dev/null +++ b/amber/test/cases/water.03/test.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -3.123 -0.093 0.850 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.584 -0.231 1.681 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.511 -0.043 0.060 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.097 1.626 -2.416 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.418 0.769 -2.393 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.498 1.749 -3.324 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.386 -3.196 -0.897 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.094 -2.643 -0.459 1.00 0.00 H +HETATM 11 H2 HOH C 1 1.548 -4.163 -0.700 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.335 0.644 2.495 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.936 0.426 1.726 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.556 1.179 2.167 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -3.322 -0.450 0.783 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.466 -0.842 1.120 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.730 -1.068 0.111 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.178 1.551 -2.753 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.183 1.098 -1.862 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.705 1.402 -3.198 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.883 -3.317 -1.149 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.559 -2.805 -1.945 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.880 -3.388 -1.182 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.742 0.232 2.821 1.00 0.00 O +HETATM 14 H1 HOH D 1 3.081 -0.441 3.478 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.693 1.130 3.259 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.940 -0.729 0.413 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.034 -0.340 0.576 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.902 -1.342 -0.377 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.246 1.538 -2.999 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.760 2.337 -2.686 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.831 0.728 -2.956 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.396 -2.870 -1.504 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.645 -3.739 -1.078 1.00 0.00 H +HETATM 11 H2 HOH C 1 1.530 -2.547 -1.122 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.893 0.210 3.616 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.921 1.194 3.792 1.00 0.00 H +HETATM 15 H2 HOH D 1 3.627 -0.037 2.982 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -4.055 -0.921 0.022 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.872 -1.439 0.858 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.224 -0.879 -0.533 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.982 1.621 -3.346 1.00 0.00 O +HETATM 6 H1 HOH B 1 -1.140 2.539 -2.983 1.00 0.00 H +HETATM 7 H2 HOH B 1 -1.846 1.120 -3.374 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.428 -2.538 -1.445 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.454 -1.753 -0.826 1.00 0.00 H +HETATM 11 H2 HOH C 1 3.085 -3.227 -1.138 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.900 0.538 3.936 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.105 0.033 3.600 1.00 0.00 H +HETATM 15 H2 HOH D 1 3.185 0.162 4.818 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -3.979 -1.487 -0.108 1.00 0.00 O +HETATM 2 H1 HOH A 1 -4.600 -1.644 0.661 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.124 -1.095 0.230 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -1.337 1.846 -3.303 1.00 0.00 O +HETATM 6 H1 HOH B 1 -1.786 1.919 -2.413 1.00 0.00 H +HETATM 7 H2 HOH B 1 -1.331 0.890 -3.597 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.440 -2.061 -0.816 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.874 -1.443 -0.271 1.00 0.00 H +HETATM 11 H2 HOH C 1 3.385 -1.733 -0.818 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.768 0.336 3.917 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.616 1.279 4.214 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.528 0.248 2.950 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.04/test.0.leap b/amber/test/cases/water.04/test.0.leap new file mode 100644 index 00000000..5fab08da --- /dev/null +++ b/amber/test/cases/water.04/test.0.leap @@ -0,0 +1,13 @@ +source leaprc.water.fb3 +loadAmberParams frcmod.ionsjc_tip3p +loadAmberParams frcmod.ions234lm_126_tip3p +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.04/test.json b/amber/test/cases/water.04/test.json new file mode 100644 index 00000000..bd7242bc --- /dev/null +++ b/amber/test/cases/water.04/test.json @@ -0,0 +1,20 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.fb3", + "frcmod.ionsjc_tip3p", + "frcmod.ions234lm_126_tip3p" + ], + [ + "tip3pfb_standard.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.04/test.pdb b/amber/test/cases/water.04/test.pdb new file mode 100644 index 00000000..39db98bf --- /dev/null +++ b/amber/test/cases/water.04/test.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -2.801 1.481 -0.696 1.00 0.00 O +HETATM 2 H1 HOH A 1 -1.851 1.533 -1.041 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.149 2.425 -0.588 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -1.200 -3.484 0.004 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.614 -4.225 -0.356 1.00 0.00 H +HETATM 7 H2 HOH B 1 -1.599 -2.987 -0.782 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.425 0.439 3.094 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.543 0.862 2.182 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.058 0.894 3.738 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.193 0.935 -2.250 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.753 1.461 -1.592 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.402 1.506 -2.518 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -2.616 1.498 -0.542 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.025 2.306 -0.397 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.026 1.243 0.347 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -1.369 -3.692 0.093 1.00 0.00 O +HETATM 6 H1 HOH B 1 -1.454 -3.573 -0.908 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.795 -2.939 0.452 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.046 0.375 3.381 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.834 0.888 3.757 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.133 -0.591 3.669 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.084 1.024 -2.871 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.032 0.518 -1.996 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.213 1.522 -2.999 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -2.685 1.376 -0.008 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.685 1.855 0.883 1.00 0.00 H +HETATM 3 H2 HOH A 1 -1.980 0.651 0.024 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.920 -3.917 0.565 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.916 -2.991 0.973 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.013 -4.300 0.642 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.645 0.382 3.713 1.00 0.00 O +HETATM 10 H1 HOH C 1 3.307 0.390 4.479 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.729 -0.505 3.234 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 1.589 0.595 -3.117 1.00 0.00 O +HETATM 14 H1 HOH D 1 1.836 0.215 -4.021 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.480 1.596 -3.214 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -2.897 1.408 0.176 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.706 1.143 0.722 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.382 0.567 -0.052 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.346 -4.185 0.932 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.408 -4.325 1.932 1.00 0.00 H +HETATM 7 H2 HOH B 1 -1.260 -3.910 0.594 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.767 0.182 3.671 1.00 0.00 O +HETATM 10 H1 HOH C 1 3.744 0.445 3.656 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.384 0.344 2.748 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 1.380 -0.192 -3.194 1.00 0.00 O +HETATM 14 H1 HOH D 1 1.216 0.180 -4.121 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.194 0.270 -2.809 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -2.883 1.279 0.217 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.204 1.955 0.897 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.432 0.437 0.325 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.129 -4.000 1.233 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.198 -4.562 0.458 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.033 -3.027 1.007 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 2.987 0.121 3.695 1.00 0.00 O +HETATM 10 H1 HOH C 1 3.755 0.432 3.114 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.244 0.803 3.626 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 1.314 -0.900 -2.946 1.00 0.00 O +HETATM 14 H1 HOH D 1 0.624 -0.303 -2.508 1.00 0.00 H +HETATM 15 H2 HOH D 1 1.965 -1.204 -2.235 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.05/test.0.leap b/amber/test/cases/water.05/test.0.leap new file mode 100644 index 00000000..8a8d85e6 --- /dev/null +++ b/amber/test/cases/water.05/test.0.leap @@ -0,0 +1,11 @@ +source leaprc.water.tip3p +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.05/test.json b/amber/test/cases/water.05/test.json new file mode 100644 index 00000000..c1b8b1cb --- /dev/null +++ b/amber/test/cases/water.05/test.json @@ -0,0 +1,18 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip3p" + ], + [ + "tip3p_standard.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.05/test.pdb b/amber/test/cases/water.05/test.pdb new file mode 100644 index 00000000..bac6c07e --- /dev/null +++ b/amber/test/cases/water.05/test.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -3.131 0.794 0.547 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.414 1.574 1.025 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.699 0.765 -0.223 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.220 -2.602 -2.565 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.954 -2.259 -3.076 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.230 -3.544 -2.734 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.331 2.905 -1.456 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.214 2.086 -0.974 1.00 0.00 H +HETATM 11 H2 HOH C 1 0.820 3.548 -0.965 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.034 -0.466 2.375 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.372 -0.491 1.480 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.432 -1.226 2.802 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -3.196 0.920 0.382 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.855 0.909 -0.312 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.042 -0.003 0.582 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 0.062 -2.624 -2.645 1.00 0.00 O +HETATM 6 H1 HOH B 1 -0.815 -2.310 -2.424 1.00 0.00 H +HETATM 7 H2 HOH B 1 0.286 -2.162 -3.452 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.202 3.321 -1.427 1.00 0.00 O +HETATM 10 H1 HOH C 1 0.830 2.555 -0.989 1.00 0.00 H +HETATM 11 H2 HOH C 1 2.137 3.126 -1.496 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.281 -0.101 1.733 1.00 0.00 O +HETATM 14 H1 HOH D 1 2.348 0.241 0.841 1.00 0.00 H +HETATM 15 H2 HOH D 1 3.041 0.264 2.187 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.114 0.909 0.151 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.376 -0.009 0.095 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.778 1.009 1.042 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.211 -2.737 -2.709 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.160 -2.716 -1.826 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.996 -2.192 -2.652 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.475 3.563 -1.555 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.116 3.098 -1.017 1.00 0.00 H +HETATM 11 H2 HOH C 1 1.340 2.995 -2.313 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 2.577 -0.143 1.780 1.00 0.00 O +HETATM 14 H1 HOH D 1 1.628 -0.225 1.686 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.845 0.403 1.041 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -2.803 1.150 0.430 1.00 0.00 O +HETATM 2 H1 HOH A 1 -1.953 0.711 0.454 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.714 1.810 -0.258 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.350 -3.015 -3.075 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.592 -3.181 -3.118 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.505 -2.736 -2.173 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.522 3.670 -1.591 1.00 0.00 O +HETATM 10 H1 HOH C 1 2.192 4.213 -2.006 1.00 0.00 H +HETATM 11 H2 HOH C 1 1.475 3.992 -0.691 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 3.347 -0.315 2.042 1.00 0.00 O +HETATM 14 H1 HOH D 1 3.694 -0.264 2.933 1.00 0.00 H +HETATM 15 H2 HOH D 1 2.404 -0.432 2.159 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -2.105 1.151 0.571 1.00 0.00 O +HETATM 2 H1 HOH A 1 -1.869 1.882 1.142 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.062 1.124 0.599 1.00 0.00 H +TER 4 HOH A 1 +HETATM 5 O HOH B 1 -0.582 -3.091 -3.347 1.00 0.00 O +HETATM 6 H1 HOH B 1 0.068 -2.930 -4.031 1.00 0.00 H +HETATM 7 H2 HOH B 1 -0.315 -3.922 -2.953 1.00 0.00 H +TER 8 HOH B 1 +HETATM 9 O HOH C 1 1.370 4.013 -1.674 1.00 0.00 O +HETATM 10 H1 HOH C 1 1.936 4.229 -2.415 1.00 0.00 H +HETATM 11 H2 HOH C 1 0.643 3.527 -2.061 1.00 0.00 H +TER 12 HOH C 1 +HETATM 13 O HOH D 1 3.747 -0.613 2.277 1.00 0.00 O +HETATM 14 H1 HOH D 1 4.438 0.002 2.032 1.00 0.00 H +HETATM 15 H2 HOH D 1 3.042 -0.061 2.615 1.00 0.00 H +TER 16 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.06/test.0.leap b/amber/test/cases/water.06/test.0.leap new file mode 100644 index 00000000..b6defe1e --- /dev/null +++ b/amber/test/cases/water.06/test.0.leap @@ -0,0 +1,11 @@ +source leaprc.water.tip4pew +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.06/test.json b/amber/test/cases/water.06/test.json new file mode 100644 index 00000000..45435010 --- /dev/null +++ b/amber/test/cases/water.06/test.json @@ -0,0 +1,18 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.tip4pew" + ], + [ + "tip4pew_standard.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.06/test.pdb b/amber/test/cases/water.06/test.pdb new file mode 100644 index 00000000..c874b3c9 --- /dev/null +++ b/amber/test/cases/water.06/test.pdb @@ -0,0 +1,112 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -3.068 0.198 -2.196 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.111 1.138 -2.019 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.179 0.055 -2.518 1.00 0.00 H +HETATM 4 EPW HOH A 1 -2.978 0.283 -2.211 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 0.472 2.256 2.079 1.00 0.00 O +HETATM 7 H1 HOH B 1 1.218 1.940 2.589 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.170 2.525 2.736 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.483 2.251 2.204 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.464 -2.561 1.842 1.00 0.00 O +HETATM 12 H1 HOH C 1 -0.836 -2.841 2.679 1.00 0.00 H +HETATM 13 H2 HOH C 1 -1.195 -2.148 1.382 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.582 -2.546 1.882 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.604 0.127 -1.929 1.00 0.00 O +HETATM 17 H1 HOH D 1 1.955 0.135 -1.225 1.00 0.00 H +HETATM 18 H2 HOH D 1 2.731 1.050 -2.148 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.548 0.226 -1.877 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -3.226 -0.108 -2.283 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.663 0.552 -2.822 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.323 -0.117 -2.601 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.176 -0.039 -2.375 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 0.740 2.115 2.568 1.00 0.00 O +HETATM 7 H1 HOH B 1 1.648 2.305 2.805 1.00 0.00 H +HETATM 8 H2 HOH B 1 0.224 2.751 3.064 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.782 2.203 2.646 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -1.506 -2.543 1.807 1.00 0.00 O +HETATM 12 H1 HOH C 1 -1.829 -3.213 1.204 1.00 0.00 H +HETATM 13 H2 HOH C 1 -1.478 -1.742 1.283 1.00 0.00 H +HETATM 14 EPW HOH C 1 -1.538 -2.529 1.686 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.288 -0.112 -1.446 1.00 0.00 O +HETATM 17 H1 HOH D 1 2.546 0.790 -1.254 1.00 0.00 H +HETATM 18 H2 HOH D 1 2.166 -0.129 -2.395 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.302 -0.017 -1.527 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.326 -0.514 -2.596 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.811 0.280 -2.822 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.816 -0.271 -1.823 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.323 -0.403 -2.538 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 0.892 1.658 3.142 1.00 0.00 O +HETATM 7 H1 HOH B 1 1.218 0.887 3.607 1.00 0.00 H +HETATM 8 H2 HOH B 1 0.122 1.931 3.641 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.845 1.605 3.245 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -1.996 -2.495 1.568 1.00 0.00 O +HETATM 12 H1 HOH C 1 -2.759 -2.596 2.137 1.00 0.00 H +HETATM 13 H2 HOH C 1 -1.439 -3.244 1.778 1.00 0.00 H +HETATM 14 EPW HOH C 1 -2.018 -2.586 1.651 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.446 -0.084 -1.338 1.00 0.00 O +HETATM 17 H1 HOH D 1 2.900 -0.320 -2.146 1.00 0.00 H +HETATM 18 H2 HOH D 1 1.517 -0.167 -1.552 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.395 -0.118 -1.447 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -3.577 -1.250 -3.003 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.865 -1.606 -2.472 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.795 -1.955 -3.614 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.524 -1.363 -3.012 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 0.507 1.244 3.438 1.00 0.00 O +HETATM 7 H1 HOH B 1 1.201 0.584 3.461 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.210 0.822 2.966 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.505 1.128 3.390 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -2.538 -2.661 1.667 1.00 0.00 O +HETATM 12 H1 HOH C 1 -3.465 -2.733 1.893 1.00 0.00 H +HETATM 13 H2 HOH C 1 -2.535 -2.374 0.754 1.00 0.00 H +HETATM 14 EPW HOH C 1 -2.636 -2.638 1.594 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.391 -0.275 -2.087 1.00 0.00 O +HETATM 17 H1 HOH D 1 1.974 -1.052 -1.713 1.00 0.00 H +HETATM 18 H2 HOH D 1 1.901 0.461 -1.720 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.294 -0.280 -2.008 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -3.453 -1.863 -3.539 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.991 -1.147 -3.975 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.769 -2.340 -3.069 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.331 -1.838 -3.536 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.013 0.777 3.552 1.00 0.00 O +HETATM 7 H1 HOH B 1 -0.614 1.444 3.885 1.00 0.00 H +HETATM 8 H2 HOH B 1 0.859 1.126 3.737 1.00 0.00 H +HETATM 9 EPW HOH B 1 0.015 0.886 3.607 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -2.789 -2.824 1.917 1.00 0.00 O +HETATM 12 H1 HOH C 1 -2.822 -1.890 2.124 1.00 0.00 H +HETATM 13 H2 HOH C 1 -1.857 -3.016 1.819 1.00 0.00 H +HETATM 14 EPW HOH C 1 -2.693 -2.745 1.928 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.067 -0.380 -2.025 1.00 0.00 O +HETATM 17 H1 HOH D 1 1.621 -0.017 -1.260 1.00 0.00 H +HETATM 18 H2 HOH D 1 2.874 0.130 -2.096 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.105 -0.287 -1.951 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +END diff --git a/amber/test/cases/water.07/test.0.leap b/amber/test/cases/water.07/test.0.leap new file mode 100644 index 00000000..3c539f97 --- /dev/null +++ b/amber/test/cases/water.07/test.0.leap @@ -0,0 +1,13 @@ +source leaprc.water.fb4 +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberParams frcmod.ions234lm_126_tip4pew +chain_1 = sequence { WAT } +chain_2 = sequence { WAT } +chain_3 = sequence { WAT } +chain_4 = sequence { WAT } +test_case = sequence { chain_1 chain_2 chain_3 chain_4 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/water.07/test.json b/amber/test/cases/water.07/test.json new file mode 100644 index 00000000..a9158d58 --- /dev/null +++ b/amber/test/cases/water.07/test.json @@ -0,0 +1,20 @@ +{ + "force_field_list": [ + [ + [ + "leaprc.water.fb4", + "frcmod.ionsjc_tip4pew", + "frcmod.ions234lm_126_tip4pew" + ], + [ + "tip4pfb_standard.xml" + ] + ] + ], + "template_list": null, + "skip_list": [ + "TOTAL", + "BONDS_UB", + "ANGLES" + ] +} \ No newline at end of file diff --git a/amber/test/cases/water.07/test.pdb b/amber/test/cases/water.07/test.pdb new file mode 100644 index 00000000..33caa642 --- /dev/null +++ b/amber/test/cases/water.07/test.pdb @@ -0,0 +1,112 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 O HOH A 1 -3.522 1.864 -1.816 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.633 1.990 -2.150 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.587 0.923 -1.656 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.448 1.791 -1.832 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -0.926 0.990 2.451 1.00 0.00 O +HETATM 7 H1 HOH B 1 -0.387 0.699 3.186 1.00 0.00 H +HETATM 8 H2 HOH B 1 -0.298 1.192 1.758 1.00 0.00 H +HETATM 9 EPW HOH B 1 -0.821 0.982 2.454 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.310 -2.217 -1.957 1.00 0.00 O +HETATM 12 H1 HOH C 1 0.637 -2.344 -2.008 1.00 0.00 H +HETATM 13 H2 HOH C 1 -0.445 -1.742 -1.137 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.237 -2.186 -1.888 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 3.729 0.878 -0.404 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.116 0.969 0.466 1.00 0.00 H +HETATM 18 H2 HOH D 1 4.308 1.380 -0.978 1.00 0.00 H +HETATM 19 EPW HOH D 1 3.815 0.931 -0.378 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 2 +HETATM 1 O HOH A 1 -3.741 1.902 -2.247 1.00 0.00 O +HETATM 2 H1 HOH A 1 -4.474 2.062 -2.841 1.00 0.00 H +HETATM 3 H2 HOH A 1 -3.153 2.644 -2.386 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.754 1.983 -2.313 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -1.263 1.053 2.806 1.00 0.00 O +HETATM 7 H1 HOH B 1 -0.632 1.344 3.464 1.00 0.00 H +HETATM 8 H2 HOH B 1 -1.135 1.651 2.069 1.00 0.00 H +HETATM 9 EPW HOH B 1 -1.195 1.133 2.799 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.540 -2.197 -2.414 1.00 0.00 O +HETATM 12 H1 HOH C 1 -0.222 -2.406 -3.292 1.00 0.00 H +HETATM 13 H2 HOH C 1 0.206 -2.374 -1.841 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.444 -2.232 -2.441 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 4.096 1.106 -0.453 1.00 0.00 O +HETATM 17 H1 HOH D 1 5.021 1.144 -0.696 1.00 0.00 H +HETATM 18 H2 HOH D 1 3.630 1.075 -1.289 1.00 0.00 H +HETATM 19 EPW HOH D 1 4.137 1.107 -0.550 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 3 +HETATM 1 O HOH A 1 -3.749 1.777 -2.219 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.798 1.877 -2.247 1.00 0.00 H +HETATM 3 H2 HOH A 1 -4.015 1.761 -3.139 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.688 1.785 -2.304 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -2.060 1.154 3.304 1.00 0.00 O +HETATM 7 H1 HOH B 1 -1.685 0.505 2.709 1.00 0.00 H +HETATM 8 H2 HOH B 1 -2.676 1.649 2.763 1.00 0.00 H +HETATM 9 EPW HOH B 1 -2.082 1.141 3.202 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.542 -2.435 -2.913 1.00 0.00 O +HETATM 12 H1 HOH C 1 -0.541 -3.391 -2.863 1.00 0.00 H +HETATM 13 H2 HOH C 1 0.366 -2.185 -2.746 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.461 -2.499 -2.893 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 3.806 1.231 -0.103 1.00 0.00 O +HETATM 17 H1 HOH D 1 4.140 1.922 -0.675 1.00 0.00 H +HETATM 18 H2 HOH D 1 3.782 0.451 -0.656 1.00 0.00 H +HETATM 19 EPW HOH D 1 3.834 1.223 -0.204 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 4 +HETATM 1 O HOH A 1 -3.367 1.711 -2.095 1.00 0.00 O +HETATM 2 H1 HOH A 1 -3.540 0.770 -2.081 1.00 0.00 H +HETATM 3 H2 HOH A 1 -4.229 2.115 -1.994 1.00 0.00 H +HETATM 4 EPW HOH A 1 -3.460 1.663 -2.085 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -2.822 0.774 3.265 1.00 0.00 O +HETATM 7 H1 HOH B 1 -3.465 0.179 2.878 1.00 0.00 H +HETATM 8 H2 HOH B 1 -3.126 0.905 4.163 1.00 0.00 H +HETATM 9 EPW HOH B 1 -2.907 0.732 3.311 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.282 -2.822 -3.340 1.00 0.00 O +HETATM 12 H1 HOH C 1 -1.053 -2.716 -2.783 1.00 0.00 H +HETATM 13 H2 HOH C 1 0.249 -2.045 -3.167 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.303 -2.743 -3.275 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 3.161 1.698 -0.069 1.00 0.00 O +HETATM 17 H1 HOH D 1 2.358 2.162 -0.305 1.00 0.00 H +HETATM 18 H2 HOH D 1 2.865 0.832 0.210 1.00 0.00 H +HETATM 19 EPW HOH D 1 3.062 1.662 -0.065 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +MODEL 5 +HETATM 1 O HOH A 1 -3.006 1.727 -1.837 1.00 0.00 O +HETATM 2 H1 HOH A 1 -2.396 1.275 -1.254 1.00 0.00 H +HETATM 3 H2 HOH A 1 -2.475 1.981 -2.591 1.00 0.00 H +HETATM 4 EPW HOH A 1 -2.903 1.709 -1.852 1.00 0.00 EP +TER 5 HOH A 1 +HETATM 6 O HOH B 1 -3.632 -0.037 3.369 1.00 0.00 O +HETATM 7 H1 HOH B 1 -3.888 -0.618 2.654 1.00 0.00 H +HETATM 8 H2 HOH B 1 -2.675 -0.030 3.342 1.00 0.00 H +HETATM 9 EPW HOH B 1 -3.569 -0.088 3.303 1.00 0.00 EP +TER 10 HOH B 1 +HETATM 11 O HOH C 1 -0.068 -2.615 -3.223 1.00 0.00 O +HETATM 12 H1 HOH C 1 -0.656 -2.864 -3.937 1.00 0.00 H +HETATM 13 H2 HOH C 1 -0.497 -1.867 -2.808 1.00 0.00 H +HETATM 14 EPW HOH C 1 -0.159 -2.571 -3.250 1.00 0.00 EP +TER 15 HOH C 1 +HETATM 16 O HOH D 1 2.396 1.859 0.256 1.00 0.00 O +HETATM 17 H1 HOH D 1 2.193 2.773 0.455 1.00 0.00 H +HETATM 18 H2 HOH D 1 1.977 1.363 0.959 1.00 0.00 H +HETATM 19 EPW HOH D 1 2.340 1.897 0.337 1.00 0.00 EP +TER 20 HOH D 1 +ENDMDL +END diff --git a/amber/test/generate_cases.py b/amber/test/generate_cases.py index 70120185..60363146 100755 --- a/amber/test/generate_cases.py +++ b/amber/test/generate_cases.py @@ -16,10 +16,10 @@ import tempfile DEBUG = False -OFFSET_DISTANCE = 20.0 # Å +OFFSET_DISTANCE = 5.0 # Å PADDING_DISTANCE = 5.0 # Å FFXML_DIRECTORY = "../../openmmforcefields/ffxml/amber" -SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False, nonbondedMethod=openmm.app.NoCutoff) +SYSTEM_OPTIONS = dict(rigidWater=True, removeCMMotion=False, nonbondedMethod=openmm.app.NoCutoff) HARMONIC_STRENGTH = 10.0 # kJ/mol/nm^2 LANGEVIN_TEMPERATURE = 300.0 * openmm.unit.kelvin LANGEVIN_FRICTION = 1 / (100 * 0.002 * openmm.unit.picosecond) @@ -67,7 +67,23 @@ class FF: RNA_OL3 = (["leaprc.RNA.OL3"], ["RNA.OL3.xml"]) RNA_ROC = (["leaprc.RNA.ROC"], ["RNA.ROC.xml"]) RNA_YIL = (["leaprc.RNA.YIL"], ["RNA.YIL.xml"]) - # TODO: leaprc.GLYCAM_06j-1 + SOLVENT_OPC = (["leaprc.water.opc"], ["opc.xml", "ions/ionslm_126_opc.xml"]) + SOLVENT_OPC3 = (["leaprc.water.opc3"], ["opc3.xml", "ions/ionslm_126_opc3.xml"]) + SOLVENT_SPCE_126 = (["leaprc.water.spce"], ["spce_standard.xml"]) + SOLVENT_SPCE_HFE = (["leaprc.water.spce", "frcmod.ions234lm_hfe_spce"], ["spce_standard.xml", "spce_HFE_multivalent.xml"]) + SOLVENT_SPCE_IOD = (["leaprc.water.spce", "frcmod.ions234lm_iod_spce"], ["spce_standard.xml", "spce_IOD_multivalent.xml"]) + SOLVENT_TIP3PFB_126 = (["leaprc.water.fb3", "frcmod.ionsjc_tip3p", "frcmod.ions234lm_126_tip3p"], ["tip3pfb_standard.xml"]) + SOLVENT_TIP3PFB_HFE = (["leaprc.water.fb3", "frcmod.ionsjc_tip3p", "frcmod.ions234lm_hfe_tip3p"], ["tip3pfb_standard.xml", "tip3pfb_HFE_multivalent.xml"]) + SOLVENT_TIP3PFB_IOD = (["leaprc.water.fb3", "frcmod.ionsjc_tip3p", "frcmod.ions234lm_iod_tip3p"], ["tip3pfb_standard.xml", "tip3pfb_IOD_multivalent.xml"]) + SOLVENT_TIP3P_126 = (["leaprc.water.tip3p"], ["tip3p_standard.xml"]) + SOLVENT_TIP3P_HFE = (["leaprc.water.tip3p", "frcmod.ions234lm_hfe_tip3p"], ["tip3p_standard.xml", "tip3p_HFE_multivalent.xml"]) + SOLVENT_TIP3P_IOD = (["leaprc.water.tip3p", "frcmod.ions234lm_iod_tip3p"], ["tip3p_standard.xml", "tip3p_IOD_multivalent.xml"]) + SOLVENT_TIP4PEW_126 = (["leaprc.water.tip4pew"], ["tip4pew_standard.xml"]) + SOLVENT_TIP4PEW_HFE = (["leaprc.water.tip4pew", "frcmod.ions234lm_hfe_tip4pew"], ["tip4pew_standard.xml", "tip4pew_HFE_multivalent.xml"]) + SOLVENT_TIP4PEW_IOD = (["leaprc.water.tip4pew", "frcmod.ions234lm_iod_tip4pew"], ["tip4pew_standard.xml", "tip4pew_IOD_multivalent.xml"]) + SOLVENT_TIP4PFB_126 = (["leaprc.water.fb4", "frcmod.ionsjc_tip4pew", "frcmod.ions234lm_126_tip4pew"], ["tip4pfb_standard.xml"]) + SOLVENT_TIP4PFB_HFE = (["leaprc.water.fb4", "frcmod.ionsjc_tip4pew", "frcmod.ions234lm_hfe_tip4pew"], ["tip4pfb_standard.xml", "tip4pfb_HFE_multivalent.xml"]) + SOLVENT_TIP4PFB_IOD = (["leaprc.water.fb4", "frcmod.ionsjc_tip4pew", "frcmod.ions234lm_iod_tip4pew"], ["tip4pfb_standard.xml", "tip4pfb_IOD_multivalent.xml"]) def main(): def get_test_name(name): @@ -83,6 +99,66 @@ def exclude(ff_list, *ff_exclude): ff_list.remove(ff_item) return ff_list + # Water and ions: + + water_ff = [ + FF.SOLVENT_OPC, + FF.SOLVENT_OPC3, + FF.SOLVENT_SPCE_126, + FF.SOLVENT_TIP3PFB_126, + FF.SOLVENT_TIP3P_126, + FF.SOLVENT_TIP4PEW_126, + FF.SOLVENT_TIP4PFB_126, + ] + for index, ff in enumerate(water_ff): + # Amber bonds and angles are different, so exclude them and only test + # non-bonded energies (all water models are rigid in any case). + create_case( + [("WAT",), ("WAT",), ("WAT",), ("WAT",)], + ["test_case = sequence { $chains }"], [ff], get_test_name(f"water.{index + 1:02}"), skip_list=["TOTAL", "BONDS_UB", "ANGLES"], soften=True, + ) + + ions_ff = [ + FF.SOLVENT_TIP3P_126, + + FF.SOLVENT_OPC, + FF.SOLVENT_OPC3, + FF.SOLVENT_SPCE_126, + FF.SOLVENT_SPCE_HFE, + FF.SOLVENT_SPCE_IOD, + FF.SOLVENT_TIP3PFB_126, + FF.SOLVENT_TIP3PFB_HFE, + FF.SOLVENT_TIP3PFB_IOD, + FF.SOLVENT_TIP3P_HFE, + FF.SOLVENT_TIP3P_IOD, + FF.SOLVENT_TIP4PEW_126, + FF.SOLVENT_TIP4PEW_HFE, + FF.SOLVENT_TIP4PEW_IOD, + FF.SOLVENT_TIP4PFB_126, + FF.SOLVENT_TIP4PFB_HFE, + FF.SOLVENT_TIP4PFB_IOD, + ] + for index, ions in enumerate([ + ('AL', 'BA', 'Be', 'BR', 'CA', 'CD', 'CL', 'CO', 'CS', 'Dy', 'Er'), + ('F', 'GD3', 'Hf', 'HG', 'IN', 'IOD', 'K', 'LA', 'LI', 'LU', 'MG'), + ('MN', 'NA', 'Nd', 'NI', 'PB', 'PD', 'PR', 'PT', 'Pu', 'Ra', 'RB'), + ('Sn', 'SR', 'TB', 'Th', 'Tm', 'U4+', 'V2+', 'Y', 'YB2', 'ZN', 'Zr'), + ]): + create_case( + [(name,) for name in ions], + ["test_case = sequence { $chains }"], ions_ff, get_test_name(f"ions.{index + 1:02}"), + element_list=[{"GD3": "Gd", "IOD": "I", "U4+": "U", "V2+": "V", "YB2": "Yb"}.get(name, name[0].upper() + name[1:].lower()) for name in ions], soften=True, + ) + # Ag2+, Ce3+, Ce4+, Cr2+, Cr3+, Eu2+, Eu3+, Fe2+, Fe3+, Sm2+, Sm3+, and + # Tl3+. The current conversions are missing some ions and need to be + # reworked, so there is no Ag+, Cu+, or Tl+ in most of the force fields yet. + create_case( + [("Ag",), ("CE",), ("Ce",), ("Cr",), ("CR",), ("CU",), ("EU",), ("EU3",), ("FE2",), ("FE",), ("Sm",), ("SM",), ("Tl",)], + ["test_case = sequence { $chains }"], ions_ff, get_test_name("ions.05"), + element_list=["Ag", "Ce", "Ce", "Cr", "Cr", "Cu", "Eu", "Eu", "Fe", "Fe", "Sm", "Sm", "Tl"], + template_list=["Ag", "CE", "Ce", "Cr", "CR", "CU", "EU", "EU3", "FE2", "FE", "Sm", "SM", "Tl"], soften=True, + ) + # Protein: protein_ff = [ @@ -157,7 +233,7 @@ def exclude(ff_list, *ff_exclude): # Force OpenMM to write all of the CONECT records to non-standard # residues: LEaP gives them standard names, so OpenMM misses the bonds # to extra protons. Renaming them is a workaround. - [FF.PROTEIN_FF15IPQ, FF.PROTEIN_FF15IPQVAC, FF.PROTEIN_FF19IPQ], get_test_name("protein.12"), {"ASP": "XXX"}, + [FF.PROTEIN_FF15IPQ, FF.PROTEIN_FF15IPQVAC, FF.PROTEIN_FF19IPQ], get_test_name("protein.12"), residue_name_replacements={"ASP": "XXX"}, ) # Hydroxyproline. create_case( @@ -256,6 +332,11 @@ def exclude(ff_list, *ff_exclude): ["test_case = sequence { $chains }"], rna_new_ff, get_test_name("nucleic.03"), ) + create_case( + [("RA5", "RA", "RA", "RC", "RG", "RU", "RA", "RA3"), ("RA5", "RA", "RA3"), ("RC5", "RC", "RC3"), ("RG5", "RG", "RG3"), ("RU5", "RU", "RU3"), ("RAN",), ("RCN",), ("RGN",), ("RUN",)], + ["test_case = sequence { $chains }"], + rna_old_ff, get_test_name("nucleic.04"), + ) # Lipids: @@ -281,7 +362,7 @@ def exclude(ff_list, *ff_exclude): ["set chain_1 tail null", "test_case = sequence { $chains }"], [FF.LIPID_17, FF.LIPID_21], get_test_name("lipid.04"), ) - # Sphingomyelin is only supported by Lipid21. Note that only SA can be + # Sphingomyelin is supported only by Lipid21. Note that only SA can be # attached as the 2nd substituent to SPM; there aren't other parameters. create_case( [("AR", "SPM", "SA"), ("DHA", "SPM", "SA")], @@ -295,7 +376,7 @@ def exclude(ff_list, *ff_exclude): [FF.LIPID_21], get_test_name("lipid.06"), ) -def create_case(chains, leap_commands, force_field_list, output_prefix, residue_name_replacements=None): +def create_case(chains, leap_commands, force_field_list, output_prefix, *, residue_name_replacements=None, element_list=None, template_list=None, skip_list=None, soften=False): """ Creates a test case. The LEaP commands should create an object test_case containing the topology for the test case from chains chain_1, chain_2, etc. @@ -325,6 +406,9 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, residue_ # Load the PDB generated by LEaP. pdb = openmm.app.PDBFile(os.path.join(temp_dir, "test.pdb")) + if element_list is not None: + for atom, element in zip(pdb.topology.atoms(), element_list, strict=True): + atom.element = openmm.app.element.get_by_symbol(element) if element is not None else None positions = numpy.array([position.value_in_unit(openmm.unit.angstrom) for position in pdb.positions]) # We may have to patch up the PDB topology based on the prmtop if @@ -349,7 +433,9 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, residue_ for index_1, index_2 in sorted(prmtop_bonds - pdb_bonds): if DEBUG: print(f"Adding missing bond {pdb_atoms[index_1]} - {pdb_atoms[index_2]}") - pdb.topology.addBond(pdb_atoms[index_1], pdb_atoms[index_2]) + if pdb_atoms[index_1].element and pdb_atoms[index_2].element: + # Don't add bonds if they involve virtual sites. + pdb.topology.addBond(pdb_atoms[index_1], pdb_atoms[index_2]) # Complain about any bonds in the PDB that aren't in the prmtop. pdb_bonds_remove = [] @@ -394,7 +480,10 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, residue_ # Create an OpenMM system. try: openmm_force_field = openmm.app.ForceField(*(os.path.join(FFXML_DIRECTORY, ffxml) for ffxml in main_ffxml_list)) - system = openmm_force_field.createSystem(pdb.topology, **SYSTEM_OPTIONS) + system_options = SYSTEM_OPTIONS.copy() + if template_list is not None: + system_options["residueTemplates"] = {residue: name for residue, name in zip(pdb.topology.residues(), template_list, strict=True)} + system = openmm_force_field.createSystem(pdb.topology, **system_options) except Exception as exception: raise RuntimeError(main_force_field) from exception @@ -410,15 +499,19 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, residue_ nonbonded_force, = (force for force in system.getForces() if isinstance(force, openmm.NonbondedForce)) for index in range(system.getNumParticles()): charge, sigma, epsilon = nonbonded_force.getParticleParameters(index) - if charge and not epsilon: + if soften: + nonbonded_force.setParticleParameters(index, 0.0, 0.5, 1.0 if epsilon else 0.0) + elif charge and not epsilon: nonbonded_force.setParticleParameters(index, 0.0, sigma, epsilon) for index in range(nonbonded_force.getNumExceptions()): index_1, index_2, charge, sigma, epsilon = nonbonded_force.getExceptionParameters(index) - if charge and not epsilon: + if soften: + nonbonded_force.setExceptionParameters(index, index_1, index_2, 0.0, 0.5, 1.0 if epsilon else 0.0) + elif charge and not epsilon: nonbonded_force.setExceptionParameters(index, index_1, index_2, 0.0, sigma, epsilon) # Generate an initial configuration by minimizing and integrating. - integrator = openmm.VariableLangevinIntegrator(LANGEVIN_TEMPERATURE, LANGEVIN_FRICTION, LANGEVIN_ERROR) + integrator = openmm.LangevinIntegrator(LANGEVIN_TEMPERATURE, LANGEVIN_FRICTION, LANGEVIN_ERROR) integrator.setRandomNumberSeed(RNG.integers(1 << 31)) context = openmm.Context(system, integrator, openmm.Platform.getPlatformByName(OPENMM_PLATFORM)) context.setPositions(positions * openmm.unit.angstrom) @@ -471,13 +564,16 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, residue_ # Make sure we can load the FFXML files for this test case. try: - openmm.app.ForceField(*(os.path.join(FFXML_DIRECTORY, ffxml) for ffxml in ffxml_list)).createSystem(test_pdb.topology, **SYSTEM_OPTIONS) + system_options = SYSTEM_OPTIONS.copy() + if template_list is not None: + system_options["residueTemplates"] = {residue: name for residue, name in zip(test_pdb.topology.residues(), template_list, strict=True)} + openmm.app.ForceField(*(os.path.join(FFXML_DIRECTORY, ffxml) for ffxml in ffxml_list)).createSystem(test_pdb.topology, **system_options) except Exception as exception: raise RuntimeError(force_field) from exception # Write a manifest of the force fields for this test case. with open(f"{output_prefix}.json", "w") as json_file: - json.dump(force_field_list, json_file, indent=4) + json.dump(dict(force_field_list=force_field_list, template_list=template_list, skip_list=skip_list), json_file, indent=4) def create_leap_input(temp_dir, leaprc_list, chains, leap_commands): """ @@ -486,7 +582,13 @@ def create_leap_input(temp_dir, leaprc_list, chains, leap_commands): with open(os.path.join(temp_dir, "test.leap"), "w") as leap_file: for leaprc in leaprc_list: - print(f"source {leaprc}", file=leap_file) + leaprc_basename = os.path.basename(leaprc) + if leaprc_basename.startswith("leaprc."): + print(f"source {leaprc}", file=leap_file) + elif leaprc_basename.startswith("frcmod."): + print(f"loadAmberParams {leaprc}", file=leap_file) + else: + raise ValueError(f"unknown LEaP input type for {leaprc_basename}") for index, chain in enumerate(chains): chain_string = " ".join(chain) print(f"chain_{index + 1} = sequence {{ {chain_string} }}", file=leap_file) @@ -512,6 +614,9 @@ def run_leap(temp_dir): failed = result.returncode or "Exiting LEaP: Errors = 0" not in stdout if failed or DEBUG: + print("=" * 80, "LEaP input".center(80), "=" * 80, sep="\n") + with open(os.path.join(temp_dir, "test.leap"), "r") as leap_file: + print(leap_file.read()) print("=" * 80, "LEaP output".center(80), "=" * 80, sep="\n") print(stdout) print("=" * 80) diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py index e8c41e0c..25d0db12 100755 --- a/amber/test/test_amber.py +++ b/amber/test/test_amber.py @@ -157,18 +157,21 @@ def run(args): pdb_file = openmm.app.PDBFile(os.path.join(test_path, "test.pdb")) with open(os.path.join(test_path, "test.json"), "rb") as test_file: - _, ffxml_lists = zip(*json.load(test_file)) + test_data = json.load(test_file) + _, ffxml_lists = zip(*test_data["force_field_list"]) + template_list = test_data["template_list"] + skip_list = test_data["skip_list"] for force_field_index, ffxml_list in enumerate(ffxml_lists): ffxml_label = ":".join(ffxml.removesuffix(".xml") for ffxml in ffxml_list) test_label = f"{test_path}:{ffxml_label}" leap_path = os.path.join(test_path, f"test.{force_field_index}.leap") if args.debug_exceptions: - term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list) + term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list, template_list, skip_list) test_results.append((test_label, term_failure_count == 0, f"{term_failure_count} terms exceeded tolerance")) else: try: - term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list) + term_failure_count = runner.run_test(test_label, leap_path, pdb_file, ffxml_list, template_list, skip_list) except Exception as error: test_results.append((test_label, False, f"{type(error).__name__}: {error}")) else: @@ -237,7 +240,7 @@ def __init__( self.openmm_platform = openmm_platform self.ffxml_directory = ffxml_directory - def run_test(self, test_label, leap_path, pdb_file, ffxml_list): + def run_test(self, test_label, leap_path, pdb_file, ffxml_list, template_list, skip_list): """ Runs the specified test with the stored options. @@ -251,6 +254,10 @@ def run_test(self, test_label, leap_path, pdb_file, ffxml_list): PDB file containing coordinates and topology. ffxml_list : list[str] List of OpenMM force fields for the test. + template_list : list[str] or None + List of residue template names for overriding template matching. + skip_list : list[str] or None + List of energy term names to skip. Returns ------- @@ -266,7 +273,6 @@ def run_test(self, test_label, leap_path, pdb_file, ffxml_list): with open(os.path.join(temp_dir, "test.leap"), "wb") as leap_out: leap_out.write(leap_in.read()) generate_cases.run_leap(temp_dir) - prmtop_path = os.path.join(temp_dir, "test.top") # Get test positions. coordinates_list = [pdb_file.getPositions(asNumpy=True, frame=frame_index) for frame_index in range(pdb_file.getNumFrames())] @@ -282,7 +288,7 @@ def run_test(self, test_label, leap_path, pdb_file, ffxml_list): results_sets["openmm_amber"] = self.get_openmm_amber_energies(temp_dir, coordinates_list, f"{dump_prefix}_openmm_amber" if self.do_dump else None) if self.do_openmm_ffxml: print(" (Running OpenMM creating system from FFXML)") - results_sets["openmm_ffxml"] = self.get_openmm_ffxml_energies(ffxml_list, pdb_file.topology, coordinates_list, f"{dump_prefix}_openmm_ffxml" if self.do_dump else None) + results_sets["openmm_ffxml"] = self.get_openmm_ffxml_energies(temp_dir, ffxml_list, pdb_file.topology, coordinates_list, f"{dump_prefix}_openmm_ffxml" if self.do_dump else None, template_list) print() if len(results_sets) < 2: @@ -295,6 +301,9 @@ def run_test(self, test_label, leap_path, pdb_file, ffxml_list): # Print results for energies. print(f" {'Energy error':20} {'|ΔE| (kcal/mol)':20} {'Relative':12}") for force_group in (None, *ForceGroup): + force_group_name = "TOTAL" if force_group is None else force_group.name + if skip_list is not None and force_group_name in skip_list: + continue difference_data = [] for result_1, result_2 in zip(results_1, results_2): energy_1 = result_1[force_group] @@ -416,12 +425,14 @@ def get_openmm_amber_energies(self, temp_dir, coordinates_list, dump_prefix): prmtop = openmm.app.AmberPrmtopFile(prmtop_path) return self._evaluate_openmm(prmtop.createSystem(**SYSTEM_OPTIONS), coordinates_list, dump_prefix, prmtop.topology) - def get_openmm_ffxml_energies(self, ffxml_list, topology, coordinates_list, dump_prefix): + def get_openmm_ffxml_energies(self, temp_dir, ffxml_list, topology, coordinates_list, dump_prefix, template_list): """ Computes energies with OpenMM using OpenMM AmberPrmtopFile. Parameters ---------- + temp_dir : str + Path to a temporary directory containing test files. ffxml_list : list[str] List of FFXML files for the OpenMM force field. topology : openmm.app.Topology @@ -432,6 +443,8 @@ def get_openmm_ffxml_energies(self, ffxml_list, topology, coordinates_list, dump dump_prefix : str or None Prefix for names of input files to dump for debugging, or None to skip dumping. + template_list : list[str] or None + List of residue template names for overriding template matching. Returns ------- @@ -440,8 +453,99 @@ def get_openmm_ffxml_energies(self, ffxml_list, topology, coordinates_list, dump each ForceGroup (or None for the total potential energy). """ - system = openmm.app.ForceField(*(os.path.join(self.ffxml_directory, ffxml) for ffxml in ffxml_list)).createSystem(topology, **SYSTEM_OPTIONS) - return self._evaluate_openmm(system, coordinates_list, dump_prefix, topology) + system_options = SYSTEM_OPTIONS.copy() + if template_list is not None: + system_options["residueTemplates"] = {residue: name for residue, name in zip(topology.residues(), template_list, strict=True)} + ffxml_system = openmm.app.ForceField(*(os.path.join(self.ffxml_directory, ffxml) for ffxml in ffxml_list)).createSystem(topology, **system_options) + prmtop = openmm.app.AmberPrmtopFile(os.path.join(temp_dir, "test.top")) + self._match_leap_impropers(ffxml_system, prmtop.createSystem(**SYSTEM_OPTIONS), prmtop.topology) + return self._evaluate_openmm(ffxml_system, coordinates_list, dump_prefix, topology) + + def _match_leap_impropers(self, ffxml_system, prmtop_system, topology): + """ + Checks that the impropers in the OpenMM system are set in the correct + order based on our interpretation of what LEaP is supposed to do, then + modify the impropers to match what LEaP actually does. + + Parameters + ---------- + ffxml_system : openmm.System + A system created by parameterizing a topology using an OpenMM XML + force field. The impropers in this system will be modified! + prmtop_system : openmm.System + A system created by loading an Amber prmtop file. + topology : openmm.app.Topology + A topology corresponding to the two systems. This is used to + determine which atoms are bonded to which other atoms. + """ + + ffxml_torsions = [force for force in ffxml_system.getForces() if isinstance(force, openmm.PeriodicTorsionForce)] + prmtop_torsions = [force for force in prmtop_system.getForces() if isinstance(force, openmm.PeriodicTorsionForce)] + + def has_no_torsions(torsion_forces): + for torsion_force in torsion_forces: + for term_index in range(torsion_force.getNumTorsions()): + _, _, _, _, _, _, force_constant = torsion_force.getTorsionParameters(term_index) + if force_constant: + return False + return True + if has_no_torsions(ffxml_torsions) and has_no_torsions(prmtop_torsions): + # If there are no torsions present, there is nothing to modify. + return + + ffxml_torsion, = ffxml_torsions + prmtop_torsion, = prmtop_torsions + + # Helper table to find which atoms are bonded to which other atoms. + bonded_to = [set() for index in range(topology.getNumAtoms())] + for atom_1, atom_2 in topology.bonds(): + bonded_to[atom_1.index].add(atom_2.index) + bonded_to[atom_2.index].add(atom_1.index) + + # Check if atoms are bonded. + def is_bonded(index_1, index_2): + return index_1 in bonded_to[index_2] + + # Check if atoms look like they could be in a proper torsion. + def is_proper(index_1, index_2, index_3, index_4): + return is_bonded(index_1, index_2) and is_bonded(index_2, index_3) and is_bonded(index_3, index_4) + + def get_impropers(torsion_force): + impropers = {} + for term_index in range(torsion_force.getNumTorsions()): + index_1, index_2, index_3, index_4, _, _, force_constant = torsion_force.getTorsionParameters(term_index) + # Skip null torsions and proper torsions. + if not force_constant or is_proper(index_1, index_2, index_3, index_4): + continue + indices = (index_1, index_2, index_3, index_4) + # Try to find the center of what should be an improper. + centers = [all(is_bonded(indices[center_index_index], index) for index_index, index in enumerate(indices) if index_index != center_index_index) for center_index_index in range(4)] + if centers.count(True) != 1: + raise ValueError(f"can't find central atom for improper {indices}") + # Find and sort the peripheral atoms. + center_index_index = centers.index(True) + peripheral_indices = tuple(sorted(index for index_index, index in enumerate(indices) if index_index != center_index_index)) + # Build a unique key for the improper with the central atom + # index first and peripheral atom indices sorted. Store the + # actual improper order in the system along with the key. + improper_key = (indices[center_index_index], *peripheral_indices) + if improper_key in impropers: + raise ValueError(f"found duplicate improper {indices}") + impropers[improper_key] = (term_index, indices) + return impropers + + ffxml_impropers = get_impropers(ffxml_torsion) + prmtop_impropers = get_impropers(prmtop_torsion) + ffxml_improper_keys = set(ffxml_impropers) + prmtop_improper_keys = set(prmtop_impropers) + if ffxml_improper_keys - prmtop_improper_keys or prmtop_improper_keys - ffxml_improper_keys: + raise ValueError("impropers do not match (worse than peripheral atoms out of order)") + + different_impropers = {} + for improper_key, (ffxml_term_index, ffxml_improper) in ffxml_impropers.items(): + prmtop_term_index, prmtop_improper = prmtop_impropers[improper_key] + if min(ffxml_improper, ffxml_improper[::-1]) != min(prmtop_improper, prmtop_improper[::-1]): + different_impropers[improper_key] = (ffxml_term_index, prmtop_term_index, ffxml_improper, prmtop_improper) def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): """ diff --git a/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.4.xml b/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.4.xml deleted file mode 100644 index af182a53..00000000 --- a/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.4.xml +++ /dev/null @@ -1,5695 +0,0 @@ - - - 2025-04-30 - gaff-1.4.dat - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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(2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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- - 2025-04-30 - gaff-1.8.dat - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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(2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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(2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. 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(2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. 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diff --git a/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.2.20.xml b/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.2.20.xml deleted file mode 100644 index 17e0d93b..00000000 --- a/openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.2.20.xml +++ /dev/null @@ -1,12640 +0,0 @@ - - - 2025-04-30 - gaff-2.2.20.dat - Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., and Case, D.A. (2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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(2004). Development and testing of a general amber force field. J. Comput. Chem. 25, 1157-1174. - Wang, J., Wang, W., Kollman P. A.; Case, D. A. Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling , 25, 2006, 247260. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - From c9b7a20fa4e5e08507d0dcfe7adb2b51cb537bfb Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Wed, 3 Sep 2025 17:07:29 -0700 Subject: [PATCH 07/11] Merged lipids --- amber/test/README.md | 19 +- amber/test/cases/lipid.01/test.pdb | 1480 ++--- amber/test/cases/lipid.02/test.pdb | 2390 ++++---- amber/test/cases/lipid.03/test.pdb | 2370 ++++---- amber/test/cases/lipid.04/test.pdb | 2500 ++++---- amber/test/cases/lipid.05/test.pdb | 2640 ++++----- amber/test/cases/lipid.06/test.pdb | 2340 ++++---- amber/test/cases/lipid.07/test.0.leap | 18 + amber/test/cases/lipid.07/test.1.leap | 18 + amber/test/cases/lipid.07/test.json | 22 + amber/test/cases/lipid.07/test.pdb | 4380 ++++++++++++++ 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amber/test/cases/lipid.13/test.1.leap | 16 + amber/test/cases/lipid.13/test.json | 22 + amber/test/cases/lipid.13/test.pdb | 4051 +++++++++++++ amber/test/cases/nucleic.04/test.pdb | 7630 ++++++++++++------------- amber/test/generate_cases.py | 86 +- amber/test/test_amber.py | 31 +- 38 files changed, 41392 insertions(+), 10701 deletions(-) create mode 100644 amber/test/cases/lipid.07/test.0.leap create mode 100644 amber/test/cases/lipid.07/test.1.leap create mode 100644 amber/test/cases/lipid.07/test.json create mode 100644 amber/test/cases/lipid.07/test.pdb create mode 100644 amber/test/cases/lipid.08/test.0.leap create mode 100644 amber/test/cases/lipid.08/test.1.leap create mode 100644 amber/test/cases/lipid.08/test.json create mode 100644 amber/test/cases/lipid.08/test.pdb create mode 100644 amber/test/cases/lipid.09/test.0.leap create mode 100644 amber/test/cases/lipid.09/test.1.leap create mode 100644 amber/test/cases/lipid.09/test.json create mode 100644 amber/test/cases/lipid.09/test.pdb create mode 100644 amber/test/cases/lipid.10/test.0.leap create mode 100644 amber/test/cases/lipid.10/test.1.leap create mode 100644 amber/test/cases/lipid.10/test.json create mode 100644 amber/test/cases/lipid.10/test.pdb create mode 100644 amber/test/cases/lipid.11/test.0.leap create mode 100644 amber/test/cases/lipid.11/test.1.leap create mode 100644 amber/test/cases/lipid.11/test.json create mode 100644 amber/test/cases/lipid.11/test.pdb create mode 100644 amber/test/cases/lipid.12/test.0.leap create mode 100644 amber/test/cases/lipid.12/test.1.leap create mode 100644 amber/test/cases/lipid.12/test.json create mode 100644 amber/test/cases/lipid.12/test.pdb create mode 100644 amber/test/cases/lipid.13/test.0.leap create mode 100644 amber/test/cases/lipid.13/test.1.leap create mode 100644 amber/test/cases/lipid.13/test.json create mode 100644 amber/test/cases/lipid.13/test.pdb diff --git a/amber/test/README.md b/amber/test/README.md index 6b3d3452..dc5248ae 100644 --- a/amber/test/README.md +++ b/amber/test/README.md @@ -67,16 +67,15 @@ subdirectories) runs the full test suite. testing Ag+, Cu+, or Tl+, and some force fields are missing these ions. * Comprehensive testing of GLYCAM is not yet implemented. -* Currently failing due to problems with the conversion: - * Need to make sure that edited impropers are actually correct - * Other tests that need to be investigated - * Unknown nucleic acid problems - * Unknown protein problems - * Serious phospho-protein angle problems - * There's an issue with 4-site water models not matching in sander - * Some ions have the wrong Lennard-Jones parameters and it is not clear why -* Remaining to be implemented: - * Test CHARMM-style lipids +### Tests currently failing or incompletely implemented (TODO) + +* When we edit impropers to make Amber and OpenMM match, we need to make sure + that what OpenMM used matches what we want the documented behavior to be. +* Tests that need to be investigated + * Issues with proper dihedrals in some protein and nucleic acid force fields + * Issues with some phosphorylated residue angle potentials + * Some 4-site water models don't match exactly in sander for some reason + * Some ions have the wrong Lennard-Jones parameters and it's not clear why ## Information for test case developers diff --git a/amber/test/cases/lipid.01/test.pdb b/amber/test/cases/lipid.01/test.pdb index 5d13c495..d2e86fdf 100644 --- a/amber/test/cases/lipid.01/test.pdb +++ b/amber/test/cases/lipid.01/test.pdb @@ -1,762 +1,762 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C1 CHL A 1 2.883 -0.906 4.087 1.00 0.00 C -HETATM 2 H11 CHL A 1 2.765 -1.038 2.995 1.00 0.00 H -HETATM 3 H12 CHL A 1 2.421 -1.775 4.614 1.00 0.00 H -HETATM 4 C2 CHL A 1 4.396 -0.911 4.399 1.00 0.00 C -HETATM 5 H21 CHL A 1 4.687 -1.089 5.451 1.00 0.00 H -HETATM 6 H22 CHL A 1 4.696 -1.829 3.813 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.102 0.281 3.745 1.00 0.00 C -HETATM 8 H31 CHL A 1 4.954 0.392 2.710 1.00 0.00 H -HETATM 9 C4 CHL A 1 4.558 1.602 4.408 1.00 0.00 C -HETATM 10 H41 CHL A 1 4.630 1.576 5.503 1.00 0.00 H -HETATM 11 H42 CHL A 1 5.079 2.422 3.925 1.00 0.00 H -HETATM 12 C5 CHL A 1 3.068 1.652 4.125 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.557 2.710 3.523 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.266 3.537 3.305 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.095 2.879 3.100 1.00 0.00 C -HETATM 16 H71 CHL A 1 0.785 3.808 3.476 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.036 2.940 2.015 1.00 0.00 H -HETATM 18 C8 CHL A 1 0.129 1.807 3.585 1.00 0.00 C -HETATM 19 H81 CHL A 1 -0.154 2.046 4.571 1.00 0.00 H -HETATM 20 C9 CHL A 1 0.842 0.414 3.667 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.097 0.128 2.576 1.00 0.00 H -HETATM 22 C10 CHL A 1 2.204 0.443 4.466 1.00 0.00 C -HETATM 23 C11 CHL A 1 -0.125 -0.730 4.025 1.00 0.00 C -HETATM 24 H111 CHL A 1 0.353 -1.741 3.848 1.00 0.00 H -HETATM 25 H112 CHL A 1 -0.446 -0.735 5.039 1.00 0.00 H -HETATM 26 C12 CHL A 1 -1.427 -0.716 3.149 1.00 0.00 C -HETATM 27 H121 CHL A 1 -1.087 -1.039 2.161 1.00 0.00 H -HETATM 28 H122 CHL A 1 -2.096 -1.514 3.453 1.00 0.00 H -HETATM 29 C13 CHL A 1 -2.143 0.641 3.047 1.00 0.00 C -HETATM 30 C14 CHL A 1 -1.053 1.713 2.675 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.656 1.388 1.750 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.864 2.919 2.352 1.00 0.00 C -HETATM 33 H151 CHL A 1 -2.157 3.410 3.259 1.00 0.00 H -HETATM 34 H152 CHL A 1 -1.322 3.532 1.631 1.00 0.00 H -HETATM 35 C16 CHL A 1 -3.178 2.343 1.659 1.00 0.00 C -HETATM 36 H161 CHL A 1 -3.957 2.757 2.156 1.00 0.00 H -HETATM 37 H162 CHL A 1 -3.213 2.645 0.648 1.00 0.00 H -HETATM 38 C17 CHL A 1 -3.065 0.801 1.789 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.524 0.425 0.912 1.00 0.00 H -HETATM 40 C18 CHL A 1 -2.999 0.859 4.407 1.00 0.00 C -HETATM 41 H181 CHL A 1 -3.587 1.742 4.411 1.00 0.00 H -HETATM 42 H182 CHL A 1 -2.314 0.765 5.231 1.00 0.00 H -HETATM 43 H183 CHL A 1 -3.704 0.037 4.529 1.00 0.00 H -HETATM 44 C19 CHL A 1 1.986 0.568 5.940 1.00 0.00 C -HETATM 45 H191 CHL A 1 1.397 1.447 6.245 1.00 0.00 H -HETATM 46 H192 CHL A 1 3.036 0.639 6.417 1.00 0.00 H -HETATM 47 H193 CHL A 1 1.562 -0.357 6.371 1.00 0.00 H -HETATM 48 C20 CHL A 1 -4.400 0.029 1.740 1.00 0.00 C -HETATM 49 H201 CHL A 1 -5.044 0.131 2.551 1.00 0.00 H -HETATM 50 C21 CHL A 1 -4.234 -1.514 1.586 1.00 0.00 C -HETATM 51 H211 CHL A 1 -5.188 -2.001 1.334 1.00 0.00 H -HETATM 52 H212 CHL A 1 -4.031 -2.048 2.516 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.542 -1.699 0.771 1.00 0.00 H -HETATM 54 C22 CHL A 1 -5.345 0.570 0.590 1.00 0.00 C -HETATM 55 H221 CHL A 1 -6.218 0.062 0.761 1.00 0.00 H -HETATM 56 H222 CHL A 1 -5.708 1.592 0.746 1.00 0.00 H -HETATM 57 C23 CHL A 1 -4.734 0.416 -0.793 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.123 1.319 -0.964 1.00 0.00 H -HETATM 59 H232 CHL A 1 -4.020 -0.378 -0.883 1.00 0.00 H -HETATM 60 C24 CHL A 1 -5.826 0.363 -1.900 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.440 1.247 -1.930 1.00 0.00 H -HETATM 62 H242 CHL A 1 -5.353 0.373 -2.818 1.00 0.00 H -HETATM 63 C25 CHL A 1 -6.725 -0.867 -1.973 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.311 -0.936 -1.045 1.00 0.00 H -HETATM 65 C26 CHL A 1 -6.016 -2.204 -2.067 1.00 0.00 C -HETATM 66 H261 CHL A 1 -5.409 -2.363 -1.216 1.00 0.00 H -HETATM 67 H262 CHL A 1 -5.364 -2.347 -2.906 1.00 0.00 H -HETATM 68 H263 CHL A 1 -6.754 -2.990 -2.038 1.00 0.00 H -HETATM 69 C27 CHL A 1 -7.769 -0.783 -3.107 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.395 0.073 -3.140 1.00 0.00 H -HETATM 71 H272 CHL A 1 -8.462 -1.614 -3.160 1.00 0.00 H -HETATM 72 H273 CHL A 1 -7.289 -0.924 -4.080 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.511 0.195 4.038 1.00 0.00 O -HETATM 74 HO1 CHL A 1 6.554 -0.102 5.015 1.00 0.00 H +HETATM 1 C1 CHL A 1 1.744 1.424 -3.507 1.00 0.00 C +HETATM 2 H11 CHL A 1 0.931 1.097 -4.123 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.052 0.524 -2.927 1.00 0.00 H +HETATM 4 C2 CHL A 1 2.938 1.936 -4.296 1.00 0.00 C +HETATM 5 H21 CHL A 1 3.817 2.286 -3.716 1.00 0.00 H +HETATM 6 H22 CHL A 1 3.258 1.055 -4.918 1.00 0.00 H +HETATM 7 C3 CHL A 1 2.381 3.016 -5.214 1.00 0.00 C +HETATM 8 H31 CHL A 1 1.532 2.618 -5.843 1.00 0.00 H +HETATM 9 C4 CHL A 1 1.945 4.169 -4.294 1.00 0.00 C +HETATM 10 H41 CHL A 1 2.763 4.564 -3.718 1.00 0.00 H +HETATM 11 H42 CHL A 1 1.583 4.940 -5.000 1.00 0.00 H +HETATM 12 C5 CHL A 1 0.798 3.695 -3.435 1.00 0.00 C +HETATM 13 C6 CHL A 1 -0.303 4.377 -3.372 1.00 0.00 C +HETATM 14 H61 CHL A 1 -0.332 5.258 -4.010 1.00 0.00 H +HETATM 15 C7 CHL A 1 -1.455 4.039 -2.516 1.00 0.00 C +HETATM 16 H71 CHL A 1 -1.790 4.950 -2.039 1.00 0.00 H +HETATM 17 H72 CHL A 1 -2.224 3.710 -3.136 1.00 0.00 H +HETATM 18 C8 CHL A 1 -1.023 3.067 -1.381 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.343 3.533 -0.665 1.00 0.00 H +HETATM 20 C9 CHL A 1 -0.220 1.873 -2.031 1.00 0.00 C +HETATM 21 H91 CHL A 1 -0.863 1.479 -2.818 1.00 0.00 H +HETATM 22 C10 CHL A 1 1.110 2.496 -2.568 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.161 0.663 -1.063 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.216 -0.223 -1.569 1.00 0.00 H +HETATM 25 H112 CHL A 1 0.555 0.803 -0.232 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.431 0.233 -0.403 1.00 0.00 C +HETATM 27 H121 CHL A 1 -2.124 -0.143 -1.170 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.208 -0.561 0.314 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.096 1.437 0.346 1.00 0.00 C +HETATM 30 C14 CHL A 1 -2.328 2.560 -0.716 1.00 0.00 C +HETATM 31 H141 CHL A 1 -2.987 2.121 -1.478 1.00 0.00 H +HETATM 32 C15 CHL A 1 -3.258 3.557 -0.037 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.639 4.310 0.452 1.00 0.00 H +HETATM 34 H152 CHL A 1 -3.956 3.985 -0.782 1.00 0.00 H +HETATM 35 C16 CHL A 1 -4.065 2.694 0.973 1.00 0.00 C +HETATM 36 H161 CHL A 1 -3.966 2.953 2.031 1.00 0.00 H +HETATM 37 H162 CHL A 1 -5.096 2.692 0.659 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.557 1.253 0.827 1.00 0.00 C +HETATM 39 H171 CHL A 1 -4.074 0.769 -0.016 1.00 0.00 H +HETATM 40 C18 CHL A 1 -1.197 1.861 1.524 1.00 0.00 C +HETATM 41 H181 CHL A 1 -1.603 2.737 1.948 1.00 0.00 H +HETATM 42 H182 CHL A 1 -0.234 2.216 1.218 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.987 1.155 2.279 1.00 0.00 H +HETATM 44 C19 CHL A 1 2.052 3.013 -1.465 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.729 3.905 -0.919 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.043 3.233 -1.831 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.188 2.296 -0.653 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.827 0.419 2.095 1.00 0.00 C +HETATM 49 H201 CHL A 1 -3.567 0.959 2.973 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.039 -0.935 2.115 1.00 0.00 C +HETATM 51 H211 CHL A 1 -1.988 -0.705 2.363 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.145 -1.442 1.146 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.476 -1.510 2.883 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.381 0.099 2.173 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.502 -0.582 3.061 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.932 1.041 2.456 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.911 -0.751 1.012 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.107 -1.282 0.514 1.00 0.00 H +HETATM 59 H232 CHL A 1 -6.625 -1.515 1.368 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.631 0.075 -0.035 1.00 0.00 C +HETATM 61 H241 CHL A 1 -7.600 0.233 0.507 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.299 1.106 -0.112 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.738 -0.503 -1.427 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.591 0.021 -1.942 1.00 0.00 H +HETATM 65 C26 CHL A 1 -7.174 -1.991 -1.411 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.264 -2.060 -1.285 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.699 -2.531 -0.605 1.00 0.00 H +HETATM 68 H263 CHL A 1 -6.983 -2.530 -2.346 1.00 0.00 H +HETATM 69 C27 CHL A 1 -5.517 -0.276 -2.288 1.00 0.00 C +HETATM 70 H271 CHL A 1 -5.163 0.756 -2.322 1.00 0.00 H +HETATM 71 H272 CHL A 1 -5.724 -0.447 -3.364 1.00 0.00 H +HETATM 72 H273 CHL A 1 -4.680 -0.873 -1.814 1.00 0.00 H +HETATM 73 O1 CHL A 1 3.348 3.514 -6.115 1.00 0.00 O +HETATM 74 HO1 CHL A 1 4.115 3.787 -5.606 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 6.448 -1.116 -1.319 1.00 0.00 C -HETATM 77 H11 CHL B 1 6.655 -0.484 -2.133 1.00 0.00 H -HETATM 78 H12 CHL B 1 6.253 -2.055 -1.715 1.00 0.00 H -HETATM 79 C2 CHL B 1 7.668 -1.287 -0.438 1.00 0.00 C -HETATM 80 H21 CHL B 1 7.490 -1.996 0.346 1.00 0.00 H -HETATM 81 H22 CHL B 1 8.460 -1.749 -0.984 1.00 0.00 H -HETATM 82 C3 CHL B 1 8.168 0.068 0.064 1.00 0.00 C -HETATM 83 H31 CHL B 1 8.530 0.629 -0.724 1.00 0.00 H -HETATM 84 C4 CHL B 1 7.084 0.855 0.775 1.00 0.00 C -HETATM 85 H41 CHL B 1 7.003 0.335 1.745 1.00 0.00 H -HETATM 86 H42 CHL B 1 7.398 1.934 1.021 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.710 0.846 0.109 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.998 1.973 0.016 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.352 2.917 0.466 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.625 2.032 -0.649 1.00 0.00 C -HETATM 91 H71 CHL B 1 3.028 2.615 0.054 1.00 0.00 H -HETATM 92 H72 CHL B 1 3.625 2.608 -1.594 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.976 0.658 -0.757 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.784 0.315 0.245 1.00 0.00 H -HETATM 95 C9 CHL B 1 4.020 -0.287 -1.417 1.00 0.00 C -HETATM 96 H91 CHL B 1 4.303 0.303 -2.298 1.00 0.00 H -HETATM 97 C10 CHL B 1 5.278 -0.505 -0.479 1.00 0.00 C -HETATM 98 C11 CHL B 1 3.353 -1.654 -1.891 1.00 0.00 C -HETATM 99 H111 CHL B 1 4.006 -2.103 -2.612 1.00 0.00 H -HETATM 100 H112 CHL B 1 3.187 -2.455 -1.186 1.00 0.00 H -HETATM 101 C12 CHL B 1 1.941 -1.450 -2.576 1.00 0.00 C -HETATM 102 H121 CHL B 1 2.074 -0.977 -3.547 1.00 0.00 H -HETATM 103 H122 CHL B 1 1.600 -2.406 -2.846 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.969 -0.608 -1.657 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.660 0.747 -1.560 1.00 0.00 C -HETATM 106 H141 CHL B 1 1.908 1.085 -2.570 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.540 1.719 -0.986 1.00 0.00 C -HETATM 108 H151 CHL B 1 0.482 1.701 0.117 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.812 2.770 -1.289 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.704 1.212 -1.735 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.509 1.227 -1.027 1.00 0.00 H -HETATM 112 H162 CHL B 1 -0.979 1.903 -2.534 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.374 -0.166 -2.370 1.00 0.00 C -HETATM 114 H171 CHL B 1 -0.077 0.024 -3.442 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.656 -1.308 -0.293 1.00 0.00 C -HETATM 116 H181 CHL B 1 0.131 -0.638 0.403 1.00 0.00 H -HETATM 117 H182 CHL B 1 1.569 -1.608 0.238 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.041 -2.200 -0.494 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.962 -1.546 0.651 1.00 0.00 C -HETATM 120 H191 CHL B 1 4.058 -1.215 1.172 1.00 0.00 H -HETATM 121 H192 CHL B 1 5.637 -1.613 1.524 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.786 -2.556 0.253 1.00 0.00 H -HETATM 123 C20 CHL B 1 -1.551 -1.181 -2.470 1.00 0.00 C -HETATM 124 H201 CHL B 1 -1.886 -1.501 -1.536 1.00 0.00 H -HETATM 125 C21 CHL B 1 -1.158 -2.516 -3.175 1.00 0.00 C -HETATM 126 H211 CHL B 1 -0.404 -3.084 -2.677 1.00 0.00 H -HETATM 127 H212 CHL B 1 -0.885 -2.403 -4.238 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.068 -3.109 -3.137 1.00 0.00 H -HETATM 129 C22 CHL B 1 -2.731 -0.545 -3.227 1.00 0.00 C -HETATM 130 H221 CHL B 1 -3.513 -1.247 -3.169 1.00 0.00 H -HETATM 131 H222 CHL B 1 -2.890 0.365 -2.740 1.00 0.00 H -HETATM 132 C23 CHL B 1 -2.378 -0.131 -4.686 1.00 0.00 C -HETATM 133 H231 CHL B 1 -1.597 0.615 -4.644 1.00 0.00 H -HETATM 134 H232 CHL B 1 -1.981 -1.049 -5.236 1.00 0.00 H -HETATM 135 C24 CHL B 1 -3.549 0.433 -5.389 1.00 0.00 C -HETATM 136 H241 CHL B 1 -3.776 1.324 -4.840 1.00 0.00 H -HETATM 137 H242 CHL B 1 -3.203 0.757 -6.399 1.00 0.00 H -HETATM 138 C25 CHL B 1 -4.806 -0.427 -5.571 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.233 -0.706 -4.638 1.00 0.00 H -HETATM 140 C26 CHL B 1 -4.649 -1.763 -6.303 1.00 0.00 C -HETATM 141 H261 CHL B 1 -3.828 -2.375 -5.810 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.261 -1.568 -7.333 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.664 -2.319 -6.355 1.00 0.00 H -HETATM 144 C27 CHL B 1 -5.820 0.377 -6.276 1.00 0.00 C -HETATM 145 H271 CHL B 1 -6.386 0.870 -5.480 1.00 0.00 H -HETATM 146 H272 CHL B 1 -6.511 -0.222 -6.878 1.00 0.00 H -HETATM 147 H273 CHL B 1 -5.428 1.226 -6.844 1.00 0.00 H -HETATM 148 O1 CHL B 1 9.278 -0.164 0.916 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.917 -0.522 1.786 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.278 0.944 -1.252 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.399 1.344 -1.732 1.00 0.00 H +HETATM 78 H12 CHL B 1 5.471 -0.060 -1.673 1.00 0.00 H +HETATM 79 C2 CHL B 1 6.394 1.905 -1.743 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.375 1.440 -1.481 1.00 0.00 H +HETATM 81 H22 CHL B 1 6.362 2.007 -2.830 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.192 3.328 -1.139 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.348 3.836 -1.611 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.009 3.348 0.372 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.986 3.214 0.851 1.00 0.00 H +HETATM 86 H42 CHL B 1 5.614 4.363 0.627 1.00 0.00 H +HETATM 87 C5 CHL B 1 4.944 2.308 0.762 1.00 0.00 C +HETATM 88 C6 CHL B 1 3.989 2.668 1.558 1.00 0.00 C +HETATM 89 H61 CHL B 1 3.939 3.759 1.858 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.036 1.679 2.202 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.947 1.900 3.255 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.042 1.974 1.846 1.00 0.00 H +HETATM 93 C8 CHL B 1 3.323 0.159 1.959 1.00 0.00 C +HETATM 94 H81 CHL B 1 4.176 -0.121 2.569 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.780 -0.031 0.531 1.00 0.00 C +HETATM 96 H91 CHL B 1 2.987 0.366 -0.101 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.104 0.890 0.297 1.00 0.00 C +HETATM 98 C11 CHL B 1 3.973 -1.522 0.163 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.304 -1.612 -0.855 1.00 0.00 H +HETATM 100 H112 CHL B 1 4.813 -1.873 0.735 1.00 0.00 H +HETATM 101 C12 CHL B 1 2.767 -2.413 0.447 1.00 0.00 C +HETATM 102 H121 CHL B 1 1.942 -2.187 -0.243 1.00 0.00 H +HETATM 103 H122 CHL B 1 3.082 -3.406 0.270 1.00 0.00 H +HETATM 104 C13 CHL B 1 2.410 -2.329 1.943 1.00 0.00 C +HETATM 105 C14 CHL B 1 2.180 -0.785 2.244 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.381 -0.446 1.584 1.00 0.00 H +HETATM 107 C15 CHL B 1 1.502 -0.809 3.675 1.00 0.00 C +HETATM 108 H151 CHL B 1 2.217 -0.903 4.476 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.888 0.123 3.838 1.00 0.00 H +HETATM 110 C16 CHL B 1 0.636 -2.091 3.591 1.00 0.00 C +HETATM 111 H161 CHL B 1 0.840 -2.743 4.475 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.404 -1.838 3.635 1.00 0.00 H +HETATM 113 C17 CHL B 1 0.992 -2.809 2.297 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.392 -2.460 1.448 1.00 0.00 H +HETATM 115 C18 CHL B 1 3.509 -2.952 2.881 1.00 0.00 C +HETATM 116 H181 CHL B 1 3.178 -3.013 3.949 1.00 0.00 H +HETATM 117 H182 CHL B 1 4.474 -2.382 2.832 1.00 0.00 H +HETATM 118 H183 CHL B 1 3.720 -3.933 2.507 1.00 0.00 H +HETATM 119 C19 CHL B 1 6.366 0.338 0.856 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.328 0.205 1.919 1.00 0.00 H +HETATM 121 H192 CHL B 1 7.281 0.870 0.746 1.00 0.00 H +HETATM 122 H193 CHL B 1 6.612 -0.633 0.435 1.00 0.00 H +HETATM 123 C20 CHL B 1 0.657 -4.363 2.458 1.00 0.00 C +HETATM 124 H201 CHL B 1 1.083 -4.734 3.396 1.00 0.00 H +HETATM 125 C21 CHL B 1 1.228 -5.196 1.274 1.00 0.00 C +HETATM 126 H211 CHL B 1 2.284 -5.472 1.450 1.00 0.00 H +HETATM 127 H212 CHL B 1 1.138 -4.695 0.348 1.00 0.00 H +HETATM 128 H213 CHL B 1 0.625 -6.091 1.156 1.00 0.00 H +HETATM 129 C22 CHL B 1 -0.900 -4.564 2.539 1.00 0.00 C +HETATM 130 H221 CHL B 1 -1.103 -5.549 2.976 1.00 0.00 H +HETATM 131 H222 CHL B 1 -1.336 -3.852 3.218 1.00 0.00 H +HETATM 132 C23 CHL B 1 -1.668 -4.537 1.215 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.522 -3.564 0.740 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.295 -5.277 0.434 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.122 -4.815 1.367 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.264 -5.674 2.026 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.650 -4.049 1.910 1.00 0.00 H +HETATM 138 C25 CHL B 1 -3.960 -5.054 0.089 1.00 0.00 C +HETATM 139 H251 CHL B 1 -3.625 -5.902 -0.468 1.00 0.00 H +HETATM 140 C26 CHL B 1 -3.885 -3.858 -0.871 1.00 0.00 C +HETATM 141 H261 CHL B 1 -2.826 -3.679 -1.165 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.183 -2.934 -0.354 1.00 0.00 H +HETATM 143 H263 CHL B 1 -4.555 -4.036 -1.712 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.416 -5.343 0.430 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.565 -6.240 1.052 1.00 0.00 H +HETATM 146 H272 CHL B 1 -5.925 -5.552 -0.494 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.836 -4.487 1.028 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.359 4.042 -1.487 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.075 3.633 -0.982 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 2 -HETATM 1 C1 CHL A 1 2.899 -1.004 4.473 1.00 0.00 C -HETATM 2 H11 CHL A 1 2.872 -1.435 3.418 1.00 0.00 H -HETATM 3 H12 CHL A 1 2.455 -1.679 5.188 1.00 0.00 H -HETATM 4 C2 CHL A 1 4.326 -0.964 4.973 1.00 0.00 C -HETATM 5 H21 CHL A 1 4.430 -0.909 6.035 1.00 0.00 H -HETATM 6 H22 CHL A 1 4.827 -1.919 4.705 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.067 0.130 4.132 1.00 0.00 C -HETATM 8 H31 CHL A 1 4.983 -0.134 3.164 1.00 0.00 H -HETATM 9 C4 CHL A 1 4.498 1.456 4.444 1.00 0.00 C -HETATM 10 H41 CHL A 1 4.817 1.762 5.496 1.00 0.00 H -HETATM 11 H42 CHL A 1 4.963 2.202 3.863 1.00 0.00 H -HETATM 12 C5 CHL A 1 2.986 1.519 4.094 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.524 2.576 3.415 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.332 3.358 3.153 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.067 2.773 2.981 1.00 0.00 C -HETATM 16 H71 CHL A 1 0.788 3.760 3.229 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.066 2.773 1.901 1.00 0.00 H -HETATM 18 C8 CHL A 1 0.125 1.723 3.576 1.00 0.00 C -HETATM 19 H81 CHL A 1 -0.193 2.044 4.584 1.00 0.00 H -HETATM 20 C9 CHL A 1 0.888 0.334 3.709 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.258 0.133 2.640 1.00 0.00 H -HETATM 22 C10 CHL A 1 2.190 0.382 4.590 1.00 0.00 C -HETATM 23 C11 CHL A 1 -0.092 -0.795 4.093 1.00 0.00 C -HETATM 24 H111 CHL A 1 0.351 -1.811 4.162 1.00 0.00 H -HETATM 25 H112 CHL A 1 -0.513 -0.654 5.088 1.00 0.00 H -HETATM 26 C12 CHL A 1 -1.359 -0.968 3.111 1.00 0.00 C -HETATM 27 H121 CHL A 1 -1.083 -1.302 2.112 1.00 0.00 H -HETATM 28 H122 CHL A 1 -1.963 -1.774 3.507 1.00 0.00 H -HETATM 29 C13 CHL A 1 -2.106 0.436 3.041 1.00 0.00 C -HETATM 30 C14 CHL A 1 -1.104 1.552 2.752 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.629 1.249 1.810 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.913 2.813 2.371 1.00 0.00 C -HETATM 33 H151 CHL A 1 -2.132 3.455 3.238 1.00 0.00 H -HETATM 34 H152 CHL A 1 -1.347 3.417 1.635 1.00 0.00 H -HETATM 35 C16 CHL A 1 -3.217 2.201 1.770 1.00 0.00 C -HETATM 36 H161 CHL A 1 -4.028 2.570 2.360 1.00 0.00 H -HETATM 37 H162 CHL A 1 -3.421 2.637 0.772 1.00 0.00 H -HETATM 38 C17 CHL A 1 -3.097 0.688 1.865 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.512 0.417 0.942 1.00 0.00 H -HETATM 40 C18 CHL A 1 -2.789 0.724 4.410 1.00 0.00 C -HETATM 41 H181 CHL A 1 -3.463 1.606 4.333 1.00 0.00 H -HETATM 42 H182 CHL A 1 -2.072 0.994 5.257 1.00 0.00 H -HETATM 43 H183 CHL A 1 -3.439 -0.124 4.662 1.00 0.00 H -HETATM 44 C19 CHL A 1 1.878 0.726 6.110 1.00 0.00 C -HETATM 45 H191 CHL A 1 1.493 1.693 6.228 1.00 0.00 H -HETATM 46 H192 CHL A 1 2.834 0.612 6.643 1.00 0.00 H -HETATM 47 H193 CHL A 1 1.242 0.023 6.490 1.00 0.00 H -HETATM 48 C20 CHL A 1 -4.416 -0.152 1.886 1.00 0.00 C -HETATM 49 H201 CHL A 1 -5.045 -0.017 2.740 1.00 0.00 H -HETATM 50 C21 CHL A 1 -4.276 -1.677 1.788 1.00 0.00 C -HETATM 51 H211 CHL A 1 -5.222 -2.158 1.663 1.00 0.00 H -HETATM 52 H212 CHL A 1 -3.943 -2.194 2.672 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.694 -1.885 0.847 1.00 0.00 H -HETATM 54 C22 CHL A 1 -5.387 0.390 0.851 1.00 0.00 C -HETATM 55 H221 CHL A 1 -6.318 -0.091 0.910 1.00 0.00 H -HETATM 56 H222 CHL A 1 -5.763 1.409 1.227 1.00 0.00 H -HETATM 57 C23 CHL A 1 -4.844 0.478 -0.610 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.249 1.352 -0.723 1.00 0.00 H -HETATM 59 H232 CHL A 1 -4.214 -0.411 -0.711 1.00 0.00 H -HETATM 60 C24 CHL A 1 -5.905 0.503 -1.714 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.628 1.309 -1.519 1.00 0.00 H -HETATM 62 H242 CHL A 1 -5.470 0.682 -2.640 1.00 0.00 H -HETATM 63 C25 CHL A 1 -6.675 -0.863 -1.848 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.059 -0.987 -0.822 1.00 0.00 H -HETATM 65 C26 CHL A 1 -5.859 -2.107 -2.113 1.00 0.00 C -HETATM 66 H261 CHL A 1 -4.985 -2.172 -1.456 1.00 0.00 H -HETATM 67 H262 CHL A 1 -5.418 -2.003 -3.105 1.00 0.00 H -HETATM 68 H263 CHL A 1 -6.387 -3.068 -2.114 1.00 0.00 H -HETATM 69 C27 CHL A 1 -7.779 -0.651 -2.933 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.235 0.368 -2.912 1.00 0.00 H -HETATM 71 H272 CHL A 1 -8.675 -1.319 -2.834 1.00 0.00 H -HETATM 72 H273 CHL A 1 -7.387 -0.790 -3.964 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.450 0.178 4.454 1.00 0.00 O -HETATM 74 HO1 CHL A 1 6.453 0.603 5.348 1.00 0.00 H +HETATM 1 C1 CHL A 1 1.593 1.439 -3.516 1.00 0.00 C +HETATM 2 H11 CHL A 1 0.829 1.241 -4.290 1.00 0.00 H +HETATM 3 H12 CHL A 1 1.778 0.509 -3.028 1.00 0.00 H +HETATM 4 C2 CHL A 1 2.816 1.860 -4.260 1.00 0.00 C +HETATM 5 H21 CHL A 1 3.637 1.998 -3.596 1.00 0.00 H +HETATM 6 H22 CHL A 1 3.058 1.013 -4.916 1.00 0.00 H +HETATM 7 C3 CHL A 1 2.523 3.107 -5.163 1.00 0.00 C +HETATM 8 H31 CHL A 1 1.851 2.739 -5.947 1.00 0.00 H +HETATM 9 C4 CHL A 1 2.048 4.293 -4.320 1.00 0.00 C +HETATM 10 H41 CHL A 1 2.884 4.654 -3.772 1.00 0.00 H +HETATM 11 H42 CHL A 1 1.673 5.134 -4.911 1.00 0.00 H +HETATM 12 C5 CHL A 1 0.870 3.778 -3.456 1.00 0.00 C +HETATM 13 C6 CHL A 1 -0.181 4.554 -3.321 1.00 0.00 C +HETATM 14 H61 CHL A 1 -0.296 5.460 -3.950 1.00 0.00 H +HETATM 15 C7 CHL A 1 -1.350 4.347 -2.380 1.00 0.00 C +HETATM 16 H71 CHL A 1 -1.660 5.190 -1.761 1.00 0.00 H +HETATM 17 H72 CHL A 1 -2.235 4.126 -3.039 1.00 0.00 H +HETATM 18 C8 CHL A 1 -1.088 3.202 -1.302 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.489 3.660 -0.419 1.00 0.00 H +HETATM 20 C9 CHL A 1 -0.321 2.020 -2.033 1.00 0.00 C +HETATM 21 H91 CHL A 1 -0.931 1.761 -2.925 1.00 0.00 H +HETATM 22 C10 CHL A 1 1.055 2.576 -2.598 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.208 0.646 -1.263 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.037 -0.146 -1.927 1.00 0.00 H +HETATM 25 H112 CHL A 1 0.618 0.578 -0.493 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.478 0.197 -0.640 1.00 0.00 C +HETATM 27 H121 CHL A 1 -2.103 -0.161 -1.454 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.334 -0.684 -0.032 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.121 1.302 0.219 1.00 0.00 C +HETATM 30 C14 CHL A 1 -2.318 2.527 -0.725 1.00 0.00 C +HETATM 31 H141 CHL A 1 -2.847 2.186 -1.668 1.00 0.00 H +HETATM 32 C15 CHL A 1 -3.361 3.477 -0.038 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.876 4.217 0.607 1.00 0.00 H +HETATM 34 H152 CHL A 1 -4.068 3.924 -0.736 1.00 0.00 H +HETATM 35 C16 CHL A 1 -4.136 2.551 0.959 1.00 0.00 C +HETATM 36 H161 CHL A 1 -3.946 2.847 1.975 1.00 0.00 H +HETATM 37 H162 CHL A 1 -5.228 2.586 0.813 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.621 1.177 0.682 1.00 0.00 C +HETATM 39 H171 CHL A 1 -4.136 0.821 -0.224 1.00 0.00 H +HETATM 40 C18 CHL A 1 -1.247 1.703 1.429 1.00 0.00 C +HETATM 41 H181 CHL A 1 -1.730 2.418 2.148 1.00 0.00 H +HETATM 42 H182 CHL A 1 -0.243 2.066 1.135 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.960 0.819 2.025 1.00 0.00 H +HETATM 44 C19 CHL A 1 2.053 2.945 -1.442 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.665 3.755 -0.804 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.047 3.211 -1.759 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.253 2.124 -0.773 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.947 0.205 1.872 1.00 0.00 C +HETATM 49 H201 CHL A 1 -3.630 0.752 2.718 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.242 -1.136 1.815 1.00 0.00 C +HETATM 51 H211 CHL A 1 -2.155 -0.893 1.979 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.431 -1.637 0.853 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.499 -1.742 2.629 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.441 -0.018 2.031 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.514 -0.486 2.989 1.00 0.00 H +HETATM 56 H222 CHL A 1 -6.016 0.876 2.150 1.00 0.00 H +HETATM 57 C23 CHL A 1 -6.103 -0.845 0.964 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.357 -1.452 0.465 1.00 0.00 H +HETATM 59 H232 CHL A 1 -6.809 -1.467 1.440 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.806 -0.047 -0.160 1.00 0.00 C +HETATM 61 H241 CHL A 1 -7.856 0.160 0.117 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.423 0.941 -0.317 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.805 -0.670 -1.540 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.503 -0.111 -2.126 1.00 0.00 H +HETATM 65 C26 CHL A 1 -7.339 -2.115 -1.675 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.296 -2.100 -1.224 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.675 -2.834 -1.191 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.583 -2.349 -2.718 1.00 0.00 H +HETATM 69 C27 CHL A 1 -5.471 -0.545 -2.240 1.00 0.00 C +HETATM 70 H271 CHL A 1 -5.229 0.493 -2.487 1.00 0.00 H +HETATM 71 H272 CHL A 1 -5.563 -0.893 -3.291 1.00 0.00 H +HETATM 72 H273 CHL A 1 -4.687 -0.990 -1.619 1.00 0.00 H +HETATM 73 O1 CHL A 1 3.681 3.484 -5.896 1.00 0.00 O +HETATM 74 HO1 CHL A 1 4.274 3.778 -5.212 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 6.340 -1.275 -1.222 1.00 0.00 C -HETATM 77 H11 CHL B 1 6.573 -0.590 -2.085 1.00 0.00 H -HETATM 78 H12 CHL B 1 6.101 -2.249 -1.647 1.00 0.00 H -HETATM 79 C2 CHL B 1 7.626 -1.346 -0.477 1.00 0.00 C -HETATM 80 H21 CHL B 1 7.478 -1.845 0.487 1.00 0.00 H -HETATM 81 H22 CHL B 1 8.386 -1.934 -1.027 1.00 0.00 H -HETATM 82 C3 CHL B 1 8.100 0.017 0.086 1.00 0.00 C -HETATM 83 H31 CHL B 1 8.533 0.627 -0.642 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.973 0.782 0.778 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.797 0.448 1.806 1.00 0.00 H -HETATM 86 H42 CHL B 1 7.424 1.789 0.960 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.704 0.799 0.024 1.00 0.00 C -HETATM 88 C6 CHL B 1 5.034 1.959 -0.148 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.475 2.890 0.189 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.598 2.041 -0.637 1.00 0.00 C -HETATM 91 H71 CHL B 1 2.999 2.726 -0.053 1.00 0.00 H -HETATM 92 H72 CHL B 1 3.533 2.437 -1.629 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.933 0.635 -0.705 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.641 0.412 0.328 1.00 0.00 H -HETATM 95 C9 CHL B 1 3.987 -0.366 -1.377 1.00 0.00 C -HETATM 96 H91 CHL B 1 4.353 0.066 -2.346 1.00 0.00 H -HETATM 97 C10 CHL B 1 5.208 -0.524 -0.424 1.00 0.00 C -HETATM 98 C11 CHL B 1 3.233 -1.713 -1.825 1.00 0.00 C -HETATM 99 H111 CHL B 1 3.899 -2.246 -2.481 1.00 0.00 H -HETATM 100 H112 CHL B 1 3.073 -2.399 -1.032 1.00 0.00 H -HETATM 101 C12 CHL B 1 1.903 -1.550 -2.552 1.00 0.00 C -HETATM 102 H121 CHL B 1 2.079 -1.110 -3.536 1.00 0.00 H -HETATM 103 H122 CHL B 1 1.563 -2.520 -2.653 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.978 -0.616 -1.707 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.665 0.749 -1.571 1.00 0.00 C -HETATM 106 H141 CHL B 1 1.975 1.010 -2.584 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.557 1.767 -1.156 1.00 0.00 C -HETATM 108 H151 CHL B 1 0.522 1.812 -0.050 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.867 2.745 -1.456 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.693 1.223 -1.802 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.407 1.042 -0.976 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.045 1.893 -2.598 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.274 -0.118 -2.461 1.00 0.00 C -HETATM 114 H171 CHL B 1 0.191 0.150 -3.457 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.551 -1.229 -0.285 1.00 0.00 C -HETATM 116 H181 CHL B 1 -0.339 -0.717 0.113 1.00 0.00 H -HETATM 117 H182 CHL B 1 1.307 -1.356 0.487 1.00 0.00 H -HETATM 118 H183 CHL B 1 0.209 -2.247 -0.374 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.820 -1.394 0.810 1.00 0.00 C -HETATM 120 H191 CHL B 1 3.844 -1.165 1.245 1.00 0.00 H -HETATM 121 H192 CHL B 1 5.537 -1.433 1.597 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.775 -2.428 0.516 1.00 0.00 H -HETATM 123 C20 CHL B 1 -1.539 -1.037 -2.644 1.00 0.00 C -HETATM 124 H201 CHL B 1 -2.088 -1.085 -1.659 1.00 0.00 H -HETATM 125 C21 CHL B 1 -1.164 -2.459 -3.176 1.00 0.00 C -HETATM 126 H211 CHL B 1 -0.583 -2.961 -2.447 1.00 0.00 H -HETATM 127 H212 CHL B 1 -0.530 -2.444 -4.082 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.058 -3.129 -3.309 1.00 0.00 H -HETATM 129 C22 CHL B 1 -2.604 -0.429 -3.567 1.00 0.00 C -HETATM 130 H221 CHL B 1 -3.397 -1.114 -3.516 1.00 0.00 H -HETATM 131 H222 CHL B 1 -2.937 0.513 -3.225 1.00 0.00 H -HETATM 132 C23 CHL B 1 -2.265 -0.172 -5.010 1.00 0.00 C -HETATM 133 H231 CHL B 1 -1.504 0.610 -5.083 1.00 0.00 H -HETATM 134 H232 CHL B 1 -1.983 -1.112 -5.532 1.00 0.00 H -HETATM 135 C24 CHL B 1 -3.537 0.467 -5.698 1.00 0.00 C -HETATM 136 H241 CHL B 1 -3.793 1.379 -5.120 1.00 0.00 H -HETATM 137 H242 CHL B 1 -3.344 0.755 -6.764 1.00 0.00 H -HETATM 138 C25 CHL B 1 -4.765 -0.341 -5.636 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.052 -0.496 -4.632 1.00 0.00 H -HETATM 140 C26 CHL B 1 -4.769 -1.726 -6.356 1.00 0.00 C -HETATM 141 H261 CHL B 1 -4.074 -2.368 -5.915 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.537 -1.798 -7.383 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.784 -2.103 -6.248 1.00 0.00 H -HETATM 144 C27 CHL B 1 -5.902 0.481 -6.265 1.00 0.00 C -HETATM 145 H271 CHL B 1 -5.726 1.562 -6.202 1.00 0.00 H -HETATM 146 H272 CHL B 1 -6.785 0.226 -5.701 1.00 0.00 H -HETATM 147 H273 CHL B 1 -6.034 0.339 -7.343 1.00 0.00 H -HETATM 148 O1 CHL B 1 9.119 -0.260 1.005 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.650 -0.482 1.809 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.484 0.785 -1.297 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.564 0.957 -1.819 1.00 0.00 H +HETATM 78 H12 CHL B 1 5.772 -0.206 -1.580 1.00 0.00 H +HETATM 79 C2 CHL B 1 6.536 1.832 -1.722 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.538 1.562 -1.448 1.00 0.00 H +HETATM 81 H22 CHL B 1 6.574 1.801 -2.754 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.225 3.212 -1.226 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.432 3.659 -1.789 1.00 0.00 H +HETATM 84 C4 CHL B 1 5.912 3.201 0.251 1.00 0.00 C +HETATM 85 H41 CHL B 1 6.841 3.044 0.758 1.00 0.00 H +HETATM 86 H42 CHL B 1 5.593 4.157 0.564 1.00 0.00 H +HETATM 87 C5 CHL B 1 4.882 2.194 0.708 1.00 0.00 C +HETATM 88 C6 CHL B 1 3.901 2.540 1.538 1.00 0.00 C +HETATM 89 H61 CHL B 1 3.780 3.599 1.880 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.082 1.576 2.353 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.184 1.777 3.421 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.013 1.755 2.053 1.00 0.00 H +HETATM 93 C8 CHL B 1 3.362 0.114 2.017 1.00 0.00 C +HETATM 94 H81 CHL B 1 4.111 -0.247 2.707 1.00 0.00 H +HETATM 95 C9 CHL B 1 3.926 -0.082 0.577 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.117 0.257 -0.058 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.230 0.778 0.231 1.00 0.00 C +HETATM 98 C11 CHL B 1 4.069 -1.587 0.236 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.196 -1.667 -0.829 1.00 0.00 H +HETATM 100 H112 CHL B 1 4.937 -2.028 0.727 1.00 0.00 H +HETATM 101 C12 CHL B 1 2.786 -2.377 0.519 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.096 -1.936 -0.146 1.00 0.00 H +HETATM 103 H122 CHL B 1 2.977 -3.391 0.281 1.00 0.00 H +HETATM 104 C13 CHL B 1 2.270 -2.171 1.984 1.00 0.00 C +HETATM 105 C14 CHL B 1 2.044 -0.676 2.152 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.479 -0.355 1.316 1.00 0.00 H +HETATM 107 C15 CHL B 1 1.274 -0.537 3.501 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.939 -0.506 4.371 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.673 0.385 3.509 1.00 0.00 H +HETATM 110 C16 CHL B 1 0.374 -1.805 3.560 1.00 0.00 C +HETATM 111 H161 CHL B 1 0.497 -2.256 4.565 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.673 -1.533 3.464 1.00 0.00 H +HETATM 113 C17 CHL B 1 0.836 -2.717 2.381 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.135 -2.526 1.559 1.00 0.00 H +HETATM 115 C18 CHL B 1 3.258 -2.813 3.073 1.00 0.00 C +HETATM 116 H181 CHL B 1 2.946 -2.621 4.102 1.00 0.00 H +HETATM 117 H182 CHL B 1 4.256 -2.430 2.930 1.00 0.00 H +HETATM 118 H183 CHL B 1 3.322 -3.878 2.913 1.00 0.00 H +HETATM 119 C19 CHL B 1 6.484 0.269 0.986 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.340 0.115 2.052 1.00 0.00 H +HETATM 121 H192 CHL B 1 7.321 0.886 0.877 1.00 0.00 H +HETATM 122 H193 CHL B 1 6.696 -0.740 0.559 1.00 0.00 H +HETATM 123 C20 CHL B 1 0.655 -4.252 2.542 1.00 0.00 C +HETATM 124 H201 CHL B 1 1.111 -4.442 3.532 1.00 0.00 H +HETATM 125 C21 CHL B 1 1.359 -5.115 1.443 1.00 0.00 C +HETATM 126 H211 CHL B 1 2.449 -5.306 1.572 1.00 0.00 H +HETATM 127 H212 CHL B 1 1.276 -4.769 0.402 1.00 0.00 H +HETATM 128 H213 CHL B 1 0.909 -6.137 1.488 1.00 0.00 H +HETATM 129 C22 CHL B 1 -0.800 -4.583 2.716 1.00 0.00 C +HETATM 130 H221 CHL B 1 -0.801 -5.635 3.061 1.00 0.00 H +HETATM 131 H222 CHL B 1 -1.283 -3.990 3.456 1.00 0.00 H +HETATM 132 C23 CHL B 1 -1.622 -4.451 1.409 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.731 -3.442 1.067 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.120 -5.067 0.648 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.050 -4.924 1.460 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.284 -5.756 2.179 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.516 -4.078 2.010 1.00 0.00 H +HETATM 138 C25 CHL B 1 -3.827 -5.087 0.150 1.00 0.00 C +HETATM 139 H251 CHL B 1 -3.430 -5.974 -0.239 1.00 0.00 H +HETATM 140 C26 CHL B 1 -3.610 -4.104 -0.958 1.00 0.00 C +HETATM 141 H261 CHL B 1 -2.546 -4.020 -1.214 1.00 0.00 H +HETATM 142 H262 CHL B 1 -4.030 -3.105 -0.869 1.00 0.00 H +HETATM 143 H263 CHL B 1 -3.982 -4.665 -1.795 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.327 -5.316 0.348 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.491 -5.937 1.209 1.00 0.00 H +HETATM 146 H272 CHL B 1 -5.734 -5.826 -0.495 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.766 -4.329 0.611 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.318 4.049 -1.342 1.00 0.00 O +HETATM 149 HO1 CHL B 1 7.930 3.598 -0.756 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 3 -HETATM 1 C1 CHL A 1 2.801 -1.217 4.646 1.00 0.00 C -HETATM 2 H11 CHL A 1 2.891 -1.544 3.627 1.00 0.00 H -HETATM 3 H12 CHL A 1 2.228 -1.967 5.129 1.00 0.00 H -HETATM 4 C2 CHL A 1 4.282 -1.217 5.250 1.00 0.00 C -HETATM 5 H21 CHL A 1 4.239 -1.037 6.322 1.00 0.00 H -HETATM 6 H22 CHL A 1 4.637 -2.217 4.983 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.073 -0.057 4.467 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.168 -0.117 3.440 1.00 0.00 H -HETATM 9 C4 CHL A 1 4.468 1.353 4.729 1.00 0.00 C -HETATM 10 H41 CHL A 1 4.633 1.418 5.803 1.00 0.00 H -HETATM 11 H42 CHL A 1 5.038 2.061 4.174 1.00 0.00 H -HETATM 12 C5 CHL A 1 2.987 1.358 4.242 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.574 2.442 3.573 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.301 3.383 3.460 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.196 2.604 3.020 1.00 0.00 C -HETATM 16 H71 CHL A 1 0.827 3.633 3.042 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.306 2.332 1.900 1.00 0.00 H -HETATM 18 C8 CHL A 1 0.264 1.539 3.607 1.00 0.00 C -HETATM 19 H81 CHL A 1 -0.064 1.978 4.618 1.00 0.00 H -HETATM 20 C9 CHL A 1 0.847 0.139 3.763 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.322 -0.003 2.839 1.00 0.00 H -HETATM 22 C10 CHL A 1 2.132 0.185 4.688 1.00 0.00 C -HETATM 23 C11 CHL A 1 -0.117 -0.967 4.041 1.00 0.00 C -HETATM 24 H111 CHL A 1 0.426 -1.893 3.801 1.00 0.00 H -HETATM 25 H112 CHL A 1 -0.519 -0.966 5.059 1.00 0.00 H -HETATM 26 C12 CHL A 1 -1.353 -1.036 3.093 1.00 0.00 C -HETATM 27 H121 CHL A 1 -1.192 -1.236 2.009 1.00 0.00 H -HETATM 28 H122 CHL A 1 -2.015 -1.821 3.402 1.00 0.00 H -HETATM 29 C13 CHL A 1 -2.036 0.338 3.024 1.00 0.00 C -HETATM 30 C14 CHL A 1 -1.001 1.368 2.686 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.611 1.085 1.722 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.815 2.617 2.362 1.00 0.00 C -HETATM 33 H151 CHL A 1 -1.974 3.320 3.231 1.00 0.00 H -HETATM 34 H152 CHL A 1 -1.379 3.185 1.506 1.00 0.00 H -HETATM 35 C16 CHL A 1 -3.205 2.023 1.990 1.00 0.00 C -HETATM 36 H161 CHL A 1 -4.016 2.330 2.758 1.00 0.00 H -HETATM 37 H162 CHL A 1 -3.624 2.348 1.025 1.00 0.00 H -HETATM 38 C17 CHL A 1 -3.059 0.537 1.894 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.596 0.256 0.940 1.00 0.00 H -HETATM 40 C18 CHL A 1 -2.756 0.667 4.382 1.00 0.00 C -HETATM 41 H181 CHL A 1 -3.249 1.610 4.482 1.00 0.00 H -HETATM 42 H182 CHL A 1 -2.045 0.692 5.248 1.00 0.00 H -HETATM 43 H183 CHL A 1 -3.467 -0.052 4.665 1.00 0.00 H -HETATM 44 C19 CHL A 1 1.704 0.508 6.211 1.00 0.00 C -HETATM 45 H191 CHL A 1 1.231 1.542 6.358 1.00 0.00 H -HETATM 46 H192 CHL A 1 2.698 0.461 6.754 1.00 0.00 H -HETATM 47 H193 CHL A 1 1.079 -0.299 6.665 1.00 0.00 H -HETATM 48 C20 CHL A 1 -4.442 -0.145 1.962 1.00 0.00 C -HETATM 49 H201 CHL A 1 -4.921 0.149 2.920 1.00 0.00 H -HETATM 50 C21 CHL A 1 -4.345 -1.687 1.862 1.00 0.00 C -HETATM 51 H211 CHL A 1 -5.269 -2.151 1.545 1.00 0.00 H -HETATM 52 H212 CHL A 1 -3.941 -2.251 2.689 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.715 -1.918 1.010 1.00 0.00 H -HETATM 54 C22 CHL A 1 -5.422 0.242 0.850 1.00 0.00 C -HETATM 55 H221 CHL A 1 -6.204 -0.469 0.882 1.00 0.00 H -HETATM 56 H222 CHL A 1 -5.945 1.200 1.140 1.00 0.00 H -HETATM 57 C23 CHL A 1 -4.830 0.317 -0.545 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.206 1.150 -0.537 1.00 0.00 H -HETATM 59 H232 CHL A 1 -4.212 -0.579 -0.717 1.00 0.00 H -HETATM 60 C24 CHL A 1 -5.888 0.443 -1.686 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.559 1.389 -1.617 1.00 0.00 H -HETATM 62 H242 CHL A 1 -5.359 0.449 -2.644 1.00 0.00 H -HETATM 63 C25 CHL A 1 -6.820 -0.736 -1.798 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.429 -0.599 -0.886 1.00 0.00 H -HETATM 65 C26 CHL A 1 -6.205 -2.104 -1.803 1.00 0.00 C -HETATM 66 H261 CHL A 1 -5.556 -2.172 -0.973 1.00 0.00 H -HETATM 67 H262 CHL A 1 -5.529 -2.308 -2.610 1.00 0.00 H -HETATM 68 H263 CHL A 1 -6.870 -2.983 -1.614 1.00 0.00 H -HETATM 69 C27 CHL A 1 -7.763 -0.350 -2.984 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.385 0.529 -2.753 1.00 0.00 H -HETATM 71 H272 CHL A 1 -8.481 -1.185 -3.125 1.00 0.00 H -HETATM 72 H273 CHL A 1 -7.133 -0.295 -3.819 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.382 -0.015 5.042 1.00 0.00 O -HETATM 74 HO1 CHL A 1 6.377 0.632 5.831 1.00 0.00 H +HETATM 1 C1 CHL A 1 1.834 1.395 -3.624 1.00 0.00 C +HETATM 2 H11 CHL A 1 1.156 1.080 -4.461 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.134 0.512 -3.130 1.00 0.00 H +HETATM 4 C2 CHL A 1 3.064 1.989 -4.357 1.00 0.00 C +HETATM 5 H21 CHL A 1 3.935 2.127 -3.647 1.00 0.00 H +HETATM 6 H22 CHL A 1 3.313 1.146 -5.015 1.00 0.00 H +HETATM 7 C3 CHL A 1 2.679 3.207 -5.195 1.00 0.00 C +HETATM 8 H31 CHL A 1 1.955 2.919 -5.904 1.00 0.00 H +HETATM 9 C4 CHL A 1 2.178 4.368 -4.326 1.00 0.00 C +HETATM 10 H41 CHL A 1 2.991 4.719 -3.729 1.00 0.00 H +HETATM 11 H42 CHL A 1 1.791 5.146 -5.022 1.00 0.00 H +HETATM 12 C5 CHL A 1 0.979 3.833 -3.487 1.00 0.00 C +HETATM 13 C6 CHL A 1 -0.117 4.536 -3.295 1.00 0.00 C +HETATM 14 H61 CHL A 1 -0.378 5.347 -4.021 1.00 0.00 H +HETATM 15 C7 CHL A 1 -1.223 4.284 -2.281 1.00 0.00 C +HETATM 16 H71 CHL A 1 -1.420 5.252 -1.740 1.00 0.00 H +HETATM 17 H72 CHL A 1 -2.138 4.137 -2.893 1.00 0.00 H +HETATM 18 C8 CHL A 1 -0.974 3.138 -1.249 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.375 3.633 -0.407 1.00 0.00 H +HETATM 20 C9 CHL A 1 -0.199 2.031 -2.024 1.00 0.00 C +HETATM 21 H91 CHL A 1 -0.793 1.787 -2.895 1.00 0.00 H +HETATM 22 C10 CHL A 1 1.227 2.525 -2.656 1.00 0.00 C +HETATM 23 C11 CHL A 1 -0.088 0.666 -1.215 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.235 -0.116 -1.885 1.00 0.00 H +HETATM 25 H112 CHL A 1 0.567 0.874 -0.355 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.468 0.203 -0.685 1.00 0.00 C +HETATM 27 H121 CHL A 1 -2.169 -0.087 -1.474 1.00 0.00 H +HETATM 28 H122 CHL A 1 -1.320 -0.679 -0.071 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.073 1.315 0.228 1.00 0.00 C +HETATM 30 C14 CHL A 1 -2.265 2.508 -0.682 1.00 0.00 C +HETATM 31 H141 CHL A 1 -2.858 2.111 -1.549 1.00 0.00 H +HETATM 32 C15 CHL A 1 -3.225 3.478 -0.007 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.709 4.151 0.696 1.00 0.00 H +HETATM 34 H152 CHL A 1 -3.676 4.153 -0.704 1.00 0.00 H +HETATM 35 C16 CHL A 1 -4.139 2.561 0.725 1.00 0.00 C +HETATM 36 H161 CHL A 1 -4.298 2.774 1.759 1.00 0.00 H +HETATM 37 H162 CHL A 1 -5.098 2.648 0.231 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.547 1.107 0.554 1.00 0.00 C +HETATM 39 H171 CHL A 1 -4.062 0.775 -0.369 1.00 0.00 H +HETATM 40 C18 CHL A 1 -1.209 1.512 1.490 1.00 0.00 C +HETATM 41 H181 CHL A 1 -1.757 2.088 2.240 1.00 0.00 H +HETATM 42 H182 CHL A 1 -0.316 2.089 1.323 1.00 0.00 H +HETATM 43 H183 CHL A 1 -1.020 0.553 1.897 1.00 0.00 H +HETATM 44 C19 CHL A 1 2.134 2.895 -1.480 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.677 3.433 -0.657 1.00 0.00 H +HETATM 46 H192 CHL A 1 2.929 3.456 -1.756 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.450 2.023 -1.037 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.951 0.155 1.751 1.00 0.00 C +HETATM 49 H201 CHL A 1 -3.587 0.678 2.645 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.300 -1.207 1.695 1.00 0.00 C +HETATM 51 H211 CHL A 1 -2.277 -1.131 2.159 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.227 -1.618 0.659 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.778 -1.970 2.319 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.501 -0.019 1.886 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.799 -0.431 2.869 1.00 0.00 H +HETATM 56 H222 CHL A 1 -6.042 0.931 1.857 1.00 0.00 H +HETATM 57 C23 CHL A 1 -6.204 -0.833 0.810 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.506 -1.585 0.381 1.00 0.00 H +HETATM 59 H232 CHL A 1 -7.042 -1.436 1.210 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.768 -0.028 -0.331 1.00 0.00 C +HETATM 61 H241 CHL A 1 -7.831 0.136 -0.171 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.353 0.921 -0.268 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.725 -0.644 -1.766 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.418 -0.050 -2.360 1.00 0.00 H +HETATM 65 C26 CHL A 1 -7.166 -2.013 -1.778 1.00 0.00 C +HETATM 66 H261 CHL A 1 -7.981 -2.107 -1.064 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.301 -2.670 -1.538 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.564 -2.275 -2.806 1.00 0.00 H +HETATM 69 C27 CHL A 1 -5.327 -0.557 -2.354 1.00 0.00 C +HETATM 70 H271 CHL A 1 -5.137 0.409 -2.729 1.00 0.00 H +HETATM 71 H272 CHL A 1 -5.149 -1.077 -3.302 1.00 0.00 H +HETATM 72 H273 CHL A 1 -4.515 -0.759 -1.698 1.00 0.00 H +HETATM 73 O1 CHL A 1 3.808 3.763 -5.858 1.00 0.00 O +HETATM 74 HO1 CHL A 1 4.409 3.995 -5.141 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 6.132 -1.509 -1.020 1.00 0.00 C -HETATM 77 H11 CHL B 1 6.157 -1.087 -2.081 1.00 0.00 H -HETATM 78 H12 CHL B 1 5.834 -2.570 -1.086 1.00 0.00 H -HETATM 79 C2 CHL B 1 7.525 -1.466 -0.370 1.00 0.00 C -HETATM 80 H21 CHL B 1 7.501 -2.107 0.533 1.00 0.00 H -HETATM 81 H22 CHL B 1 8.342 -1.902 -1.000 1.00 0.00 H -HETATM 82 C3 CHL B 1 7.993 -0.089 -0.032 1.00 0.00 C -HETATM 83 H31 CHL B 1 8.146 0.491 -0.950 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.967 0.673 0.825 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.831 0.216 1.740 1.00 0.00 H -HETATM 86 H42 CHL B 1 7.304 1.712 0.976 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.640 0.698 0.113 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.912 1.825 -0.045 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.399 2.751 0.261 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.492 1.928 -0.547 1.00 0.00 C -HETATM 91 H71 CHL B 1 2.898 2.562 0.160 1.00 0.00 H -HETATM 92 H72 CHL B 1 3.423 2.420 -1.527 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.781 0.538 -0.641 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.446 0.202 0.306 1.00 0.00 H -HETATM 95 C9 CHL B 1 3.815 -0.483 -1.289 1.00 0.00 C -HETATM 96 H91 CHL B 1 4.191 -0.037 -2.229 1.00 0.00 H -HETATM 97 C10 CHL B 1 5.040 -0.702 -0.277 1.00 0.00 C -HETATM 98 C11 CHL B 1 3.072 -1.787 -1.609 1.00 0.00 C -HETATM 99 H111 CHL B 1 3.724 -2.402 -2.243 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.675 -2.398 -0.771 1.00 0.00 H -HETATM 101 C12 CHL B 1 1.879 -1.538 -2.532 1.00 0.00 C -HETATM 102 H121 CHL B 1 2.146 -1.113 -3.497 1.00 0.00 H -HETATM 103 H122 CHL B 1 1.424 -2.485 -2.693 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.862 -0.616 -1.855 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.567 0.724 -1.580 1.00 0.00 C -HETATM 106 H141 CHL B 1 2.020 1.039 -2.527 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.525 1.826 -1.351 1.00 0.00 C -HETATM 108 H151 CHL B 1 0.281 1.795 -0.279 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.863 2.798 -1.672 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.685 1.293 -2.126 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.564 1.179 -1.428 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.047 2.002 -2.926 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.313 -0.134 -2.713 1.00 0.00 C -HETATM 114 H171 CHL B 1 0.170 0.059 -3.670 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.255 -1.272 -0.488 1.00 0.00 C -HETATM 116 H181 CHL B 1 -0.654 -0.718 -0.128 1.00 0.00 H -HETATM 117 H182 CHL B 1 0.820 -1.262 0.419 1.00 0.00 H -HETATM 118 H183 CHL B 1 -0.017 -2.318 -0.614 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.616 -1.504 0.981 1.00 0.00 C -HETATM 120 H191 CHL B 1 3.959 -0.928 1.625 1.00 0.00 H -HETATM 121 H192 CHL B 1 5.313 -1.843 1.676 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.078 -2.410 0.764 1.00 0.00 H -HETATM 123 C20 CHL B 1 -1.638 -0.954 -2.936 1.00 0.00 C -HETATM 124 H201 CHL B 1 -2.077 -0.927 -1.911 1.00 0.00 H -HETATM 125 C21 CHL B 1 -1.266 -2.385 -3.266 1.00 0.00 C -HETATM 126 H211 CHL B 1 -0.839 -2.884 -2.465 1.00 0.00 H -HETATM 127 H212 CHL B 1 -0.561 -2.494 -4.099 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.146 -2.943 -3.550 1.00 0.00 H -HETATM 129 C22 CHL B 1 -2.656 -0.304 -3.843 1.00 0.00 C -HETATM 130 H221 CHL B 1 -3.560 -0.858 -3.724 1.00 0.00 H -HETATM 131 H222 CHL B 1 -2.862 0.687 -3.502 1.00 0.00 H -HETATM 132 C23 CHL B 1 -2.367 -0.156 -5.301 1.00 0.00 C -HETATM 133 H231 CHL B 1 -1.578 0.620 -5.338 1.00 0.00 H -HETATM 134 H232 CHL B 1 -2.001 -1.000 -5.792 1.00 0.00 H -HETATM 135 C24 CHL B 1 -3.500 0.421 -6.083 1.00 0.00 C -HETATM 136 H241 CHL B 1 -3.610 1.456 -5.847 1.00 0.00 H -HETATM 137 H242 CHL B 1 -3.338 0.381 -7.161 1.00 0.00 H -HETATM 138 C25 CHL B 1 -4.892 -0.319 -5.887 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.050 -0.042 -4.900 1.00 0.00 H -HETATM 140 C26 CHL B 1 -4.842 -1.844 -5.917 1.00 0.00 C -HETATM 141 H261 CHL B 1 -3.890 -2.269 -5.597 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.865 -2.278 -6.865 1.00 0.00 H -HETATM 143 H263 CHL B 1 -5.715 -2.299 -5.313 1.00 0.00 H -HETATM 144 C27 CHL B 1 -5.971 0.262 -6.805 1.00 0.00 C -HETATM 145 H271 CHL B 1 -6.328 1.185 -6.240 1.00 0.00 H -HETATM 146 H272 CHL B 1 -6.907 -0.332 -6.941 1.00 0.00 H -HETATM 147 H273 CHL B 1 -5.645 0.739 -7.767 1.00 0.00 H -HETATM 148 O1 CHL B 1 9.221 -0.082 0.644 1.00 0.00 O -HETATM 149 HO1 CHL B 1 9.167 -0.649 1.357 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.691 0.635 -1.145 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.766 0.723 -1.772 1.00 0.00 H +HETATM 78 H12 CHL B 1 6.089 -0.328 -1.422 1.00 0.00 H +HETATM 79 C2 CHL B 1 6.641 1.683 -1.642 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.640 1.523 -1.224 1.00 0.00 H +HETATM 81 H22 CHL B 1 6.767 1.647 -2.721 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.208 3.126 -1.216 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.267 3.338 -1.678 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.111 3.225 0.392 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.044 2.921 0.888 1.00 0.00 H +HETATM 86 H42 CHL B 1 5.836 4.216 0.727 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.103 2.185 0.852 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.004 2.582 1.478 1.00 0.00 C +HETATM 89 H61 CHL B 1 3.880 3.634 1.677 1.00 0.00 H +HETATM 90 C7 CHL B 1 2.933 1.676 2.035 1.00 0.00 C +HETATM 91 H71 CHL B 1 2.760 1.998 3.047 1.00 0.00 H +HETATM 92 H72 CHL B 1 1.955 1.859 1.480 1.00 0.00 H +HETATM 93 C8 CHL B 1 3.418 0.221 2.006 1.00 0.00 C +HETATM 94 H81 CHL B 1 4.175 0.092 2.796 1.00 0.00 H +HETATM 95 C9 CHL B 1 4.119 -0.140 0.681 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.432 0.250 -0.054 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.430 0.765 0.442 1.00 0.00 C +HETATM 98 C11 CHL B 1 4.171 -1.656 0.284 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.323 -1.781 -0.761 1.00 0.00 H +HETATM 100 H112 CHL B 1 4.993 -2.095 0.847 1.00 0.00 H +HETATM 101 C12 CHL B 1 2.875 -2.447 0.603 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.061 -2.246 -0.189 1.00 0.00 H +HETATM 103 H122 CHL B 1 3.145 -3.512 0.463 1.00 0.00 H +HETATM 104 C13 CHL B 1 2.389 -2.220 2.059 1.00 0.00 C +HETATM 105 C14 CHL B 1 2.143 -0.693 2.146 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.477 -0.402 1.287 1.00 0.00 H +HETATM 107 C15 CHL B 1 1.328 -0.577 3.440 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.992 -0.527 4.264 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.738 0.296 3.351 1.00 0.00 H +HETATM 110 C16 CHL B 1 0.418 -1.784 3.471 1.00 0.00 C +HETATM 111 H161 CHL B 1 0.506 -2.278 4.426 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.607 -1.579 3.259 1.00 0.00 H +HETATM 113 C17 CHL B 1 0.959 -2.717 2.337 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.405 -2.542 1.443 1.00 0.00 H +HETATM 115 C18 CHL B 1 3.444 -2.823 3.055 1.00 0.00 C +HETATM 116 H181 CHL B 1 3.110 -2.788 4.067 1.00 0.00 H +HETATM 117 H182 CHL B 1 4.420 -2.392 2.936 1.00 0.00 H +HETATM 118 H183 CHL B 1 3.556 -3.861 2.803 1.00 0.00 H +HETATM 119 C19 CHL B 1 6.676 0.124 1.227 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.293 -0.198 2.186 1.00 0.00 H +HETATM 121 H192 CHL B 1 7.532 0.814 1.445 1.00 0.00 H +HETATM 122 H193 CHL B 1 7.036 -0.754 0.624 1.00 0.00 H +HETATM 123 C20 CHL B 1 0.647 -4.233 2.727 1.00 0.00 C +HETATM 124 H201 CHL B 1 0.954 -4.440 3.766 1.00 0.00 H +HETATM 125 C21 CHL B 1 1.414 -5.288 1.778 1.00 0.00 C +HETATM 126 H211 CHL B 1 2.444 -5.422 2.001 1.00 0.00 H +HETATM 127 H212 CHL B 1 1.323 -5.085 0.708 1.00 0.00 H +HETATM 128 H213 CHL B 1 1.011 -6.267 2.019 1.00 0.00 H +HETATM 129 C22 CHL B 1 -0.836 -4.478 2.841 1.00 0.00 C +HETATM 130 H221 CHL B 1 -0.975 -5.405 3.474 1.00 0.00 H +HETATM 131 H222 CHL B 1 -1.286 -3.592 3.302 1.00 0.00 H +HETATM 132 C23 CHL B 1 -1.586 -4.663 1.454 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.524 -3.733 0.942 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.130 -5.470 0.877 1.00 0.00 H +HETATM 135 C24 CHL B 1 -3.076 -4.983 1.511 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.149 -5.968 2.045 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.679 -4.211 2.054 1.00 0.00 H +HETATM 138 C25 CHL B 1 -3.742 -5.173 0.100 1.00 0.00 C +HETATM 139 H251 CHL B 1 -3.493 -6.199 -0.272 1.00 0.00 H +HETATM 140 C26 CHL B 1 -3.263 -4.215 -0.980 1.00 0.00 C +HETATM 141 H261 CHL B 1 -2.198 -4.261 -1.127 1.00 0.00 H +HETATM 142 H262 CHL B 1 -3.416 -3.217 -0.556 1.00 0.00 H +HETATM 143 H263 CHL B 1 -3.561 -4.362 -2.002 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.288 -5.264 0.188 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.547 -6.081 0.869 1.00 0.00 H +HETATM 146 H272 CHL B 1 -5.830 -5.540 -0.726 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.815 -4.444 0.709 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.150 4.054 -1.722 1.00 0.00 O +HETATM 149 HO1 CHL B 1 8.003 3.576 -1.728 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 4 -HETATM 1 C1 CHL A 1 2.950 -1.367 4.532 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.170 -1.527 3.467 1.00 0.00 H -HETATM 3 H12 CHL A 1 2.552 -2.338 4.889 1.00 0.00 H -HETATM 4 C2 CHL A 1 4.350 -1.366 5.219 1.00 0.00 C -HETATM 5 H21 CHL A 1 4.283 -1.351 6.339 1.00 0.00 H -HETATM 6 H22 CHL A 1 4.961 -2.218 4.907 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.173 -0.156 4.666 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.237 -0.181 3.600 1.00 0.00 H -HETATM 9 C4 CHL A 1 4.476 1.152 5.022 1.00 0.00 C -HETATM 10 H41 CHL A 1 4.548 1.491 6.118 1.00 0.00 H -HETATM 11 H42 CHL A 1 5.165 1.852 4.425 1.00 0.00 H -HETATM 12 C5 CHL A 1 3.049 1.179 4.477 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.642 2.254 3.833 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.213 3.249 3.881 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.246 2.375 3.167 1.00 0.00 C -HETATM 16 H71 CHL A 1 1.003 3.377 3.300 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.441 2.181 2.102 1.00 0.00 H -HETATM 18 C8 CHL A 1 0.241 1.299 3.592 1.00 0.00 C -HETATM 19 H81 CHL A 1 -0.065 1.549 4.628 1.00 0.00 H -HETATM 20 C9 CHL A 1 0.860 -0.105 3.740 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.283 -0.330 2.782 1.00 0.00 H -HETATM 22 C10 CHL A 1 2.134 -0.064 4.739 1.00 0.00 C -HETATM 23 C11 CHL A 1 -0.161 -1.250 4.043 1.00 0.00 C -HETATM 24 H111 CHL A 1 0.364 -2.263 4.076 1.00 0.00 H -HETATM 25 H112 CHL A 1 -0.557 -1.215 5.084 1.00 0.00 H -HETATM 26 C12 CHL A 1 -1.341 -1.151 3.018 1.00 0.00 C -HETATM 27 H121 CHL A 1 -0.798 -1.351 2.094 1.00 0.00 H -HETATM 28 H122 CHL A 1 -2.048 -1.953 3.291 1.00 0.00 H -HETATM 29 C13 CHL A 1 -2.026 0.260 2.955 1.00 0.00 C -HETATM 30 C14 CHL A 1 -0.918 1.292 2.616 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.408 0.996 1.708 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.680 2.623 2.407 1.00 0.00 C -HETATM 33 H151 CHL A 1 -1.844 3.102 3.380 1.00 0.00 H -HETATM 34 H152 CHL A 1 -1.134 3.322 1.794 1.00 0.00 H -HETATM 35 C16 CHL A 1 -2.986 2.193 1.717 1.00 0.00 C -HETATM 36 H161 CHL A 1 -3.869 2.692 2.103 1.00 0.00 H -HETATM 37 H162 CHL A 1 -2.916 2.408 0.678 1.00 0.00 H -HETATM 38 C17 CHL A 1 -3.047 0.588 1.822 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.658 0.163 0.942 1.00 0.00 H -HETATM 40 C18 CHL A 1 -2.767 0.473 4.310 1.00 0.00 C -HETATM 41 H181 CHL A 1 -3.391 1.406 4.286 1.00 0.00 H -HETATM 42 H182 CHL A 1 -2.022 0.517 5.187 1.00 0.00 H -HETATM 43 H183 CHL A 1 -3.445 -0.391 4.480 1.00 0.00 H -HETATM 44 C19 CHL A 1 1.686 0.003 6.210 1.00 0.00 C -HETATM 45 H191 CHL A 1 1.098 0.894 6.374 1.00 0.00 H -HETATM 46 H192 CHL A 1 2.563 0.014 6.768 1.00 0.00 H -HETATM 47 H193 CHL A 1 1.080 -0.821 6.452 1.00 0.00 H -HETATM 48 C20 CHL A 1 -4.479 -0.026 1.900 1.00 0.00 C -HETATM 49 H201 CHL A 1 -4.969 0.202 2.866 1.00 0.00 H -HETATM 50 C21 CHL A 1 -4.463 -1.585 1.920 1.00 0.00 C -HETATM 51 H211 CHL A 1 -5.501 -1.875 1.672 1.00 0.00 H -HETATM 52 H212 CHL A 1 -4.053 -2.075 2.800 1.00 0.00 H -HETATM 53 H213 CHL A 1 -4.000 -1.973 1.032 1.00 0.00 H -HETATM 54 C22 CHL A 1 -5.445 0.550 0.839 1.00 0.00 C -HETATM 55 H221 CHL A 1 -6.344 0.162 1.073 1.00 0.00 H -HETATM 56 H222 CHL A 1 -5.605 1.606 1.070 1.00 0.00 H -HETATM 57 C23 CHL A 1 -4.908 0.222 -0.580 1.00 0.00 C -HETATM 58 H231 CHL A 1 -4.135 0.873 -0.878 1.00 0.00 H -HETATM 59 H232 CHL A 1 -4.523 -0.789 -0.751 1.00 0.00 H -HETATM 60 C24 CHL A 1 -5.922 0.486 -1.671 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.277 1.534 -1.645 1.00 0.00 H -HETATM 62 H242 CHL A 1 -5.422 0.356 -2.624 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.038 -0.499 -1.781 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.620 -0.314 -0.909 1.00 0.00 H -HETATM 65 C26 CHL A 1 -6.644 -1.993 -1.695 1.00 0.00 C -HETATM 66 H261 CHL A 1 -6.074 -2.248 -0.794 1.00 0.00 H -HETATM 67 H262 CHL A 1 -6.027 -2.225 -2.565 1.00 0.00 H -HETATM 68 H263 CHL A 1 -7.547 -2.684 -1.641 1.00 0.00 H -HETATM 69 C27 CHL A 1 -7.796 -0.210 -3.144 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.091 0.823 -3.101 1.00 0.00 H -HETATM 71 H272 CHL A 1 -8.782 -0.717 -3.161 1.00 0.00 H -HETATM 72 H273 CHL A 1 -7.236 -0.485 -4.015 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.397 -0.074 5.395 1.00 0.00 O -HETATM 74 HO1 CHL A 1 6.095 -0.438 6.322 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.024 1.336 -3.634 1.00 0.00 C +HETATM 2 H11 CHL A 1 1.330 0.938 -4.434 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.320 0.477 -3.126 1.00 0.00 H +HETATM 4 C2 CHL A 1 3.225 1.879 -4.454 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.115 2.139 -3.891 1.00 0.00 H +HETATM 6 H22 CHL A 1 3.466 1.038 -5.125 1.00 0.00 H +HETATM 7 C3 CHL A 1 2.809 3.212 -5.223 1.00 0.00 C +HETATM 8 H31 CHL A 1 1.988 3.034 -5.948 1.00 0.00 H +HETATM 9 C4 CHL A 1 2.394 4.197 -4.134 1.00 0.00 C +HETATM 10 H41 CHL A 1 3.173 4.429 -3.400 1.00 0.00 H +HETATM 11 H42 CHL A 1 2.183 5.136 -4.715 1.00 0.00 H +HETATM 12 C5 CHL A 1 1.140 3.759 -3.415 1.00 0.00 C +HETATM 13 C6 CHL A 1 0.015 4.496 -3.334 1.00 0.00 C +HETATM 14 H61 CHL A 1 -0.072 5.426 -3.896 1.00 0.00 H +HETATM 15 C7 CHL A 1 -1.235 4.159 -2.580 1.00 0.00 C +HETATM 16 H71 CHL A 1 -1.497 5.049 -2.052 1.00 0.00 H +HETATM 17 H72 CHL A 1 -1.971 3.948 -3.264 1.00 0.00 H +HETATM 18 C8 CHL A 1 -0.897 3.068 -1.536 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.261 3.567 -0.827 1.00 0.00 H +HETATM 20 C9 CHL A 1 -0.065 1.891 -2.183 1.00 0.00 C +HETATM 21 H91 CHL A 1 -0.592 1.470 -2.969 1.00 0.00 H +HETATM 22 C10 CHL A 1 1.360 2.445 -2.689 1.00 0.00 C +HETATM 23 C11 CHL A 1 0.012 0.657 -1.216 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.288 -0.239 -1.810 1.00 0.00 H +HETATM 25 H112 CHL A 1 0.855 0.694 -0.526 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.277 0.250 -0.407 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.932 -0.265 -1.090 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.915 -0.450 0.340 1.00 0.00 H +HETATM 29 C13 CHL A 1 -1.937 1.506 0.207 1.00 0.00 C +HETATM 30 C14 CHL A 1 -2.206 2.576 -0.922 1.00 0.00 C +HETATM 31 H141 CHL A 1 -2.670 2.044 -1.746 1.00 0.00 H +HETATM 32 C15 CHL A 1 -3.299 3.540 -0.424 1.00 0.00 C +HETATM 33 H151 CHL A 1 -2.842 4.377 0.201 1.00 0.00 H +HETATM 34 H152 CHL A 1 -4.014 3.972 -1.181 1.00 0.00 H +HETATM 35 C16 CHL A 1 -4.076 2.600 0.508 1.00 0.00 C +HETATM 36 H161 CHL A 1 -4.147 2.988 1.533 1.00 0.00 H +HETATM 37 H162 CHL A 1 -5.089 2.522 0.064 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.421 1.187 0.572 1.00 0.00 C +HETATM 39 H171 CHL A 1 -3.855 0.669 -0.367 1.00 0.00 H +HETATM 40 C18 CHL A 1 -1.115 2.036 1.384 1.00 0.00 C +HETATM 41 H181 CHL A 1 -1.532 2.952 1.841 1.00 0.00 H +HETATM 42 H182 CHL A 1 -0.103 2.129 1.020 1.00 0.00 H +HETATM 43 H183 CHL A 1 -0.990 1.348 2.199 1.00 0.00 H +HETATM 44 C19 CHL A 1 2.388 2.660 -1.487 1.00 0.00 C +HETATM 45 H191 CHL A 1 2.008 3.380 -0.709 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.324 2.951 -1.775 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.503 1.788 -0.908 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.894 0.365 1.825 1.00 0.00 C +HETATM 49 H201 CHL A 1 -3.715 1.070 2.651 1.00 0.00 H +HETATM 50 C21 CHL A 1 -3.063 -0.900 1.988 1.00 0.00 C +HETATM 51 H211 CHL A 1 -2.087 -0.416 2.126 1.00 0.00 H +HETATM 52 H212 CHL A 1 -3.033 -1.559 1.163 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.206 -1.429 2.943 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.447 0.102 1.742 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.692 -0.569 2.591 1.00 0.00 H +HETATM 56 H222 CHL A 1 -5.971 1.097 1.854 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.979 -0.826 0.598 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.113 -1.127 0.001 1.00 0.00 H +HETATM 59 H232 CHL A 1 -6.497 -1.759 0.911 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.903 -0.150 -0.475 1.00 0.00 C +HETATM 61 H241 CHL A 1 -7.938 -0.075 -0.066 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.585 0.898 -0.580 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.955 -0.785 -1.881 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.722 -0.211 -2.393 1.00 0.00 H +HETATM 65 C26 CHL A 1 -7.327 -2.260 -1.805 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.317 -2.393 -1.412 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.650 -2.914 -1.281 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.315 -2.757 -2.723 1.00 0.00 H +HETATM 69 C27 CHL A 1 -5.676 -0.603 -2.577 1.00 0.00 C +HETATM 70 H271 CHL A 1 -5.302 0.398 -2.826 1.00 0.00 H +HETATM 71 H272 CHL A 1 -5.728 -1.156 -3.562 1.00 0.00 H +HETATM 72 H273 CHL A 1 -4.817 -0.960 -1.971 1.00 0.00 H +HETATM 73 O1 CHL A 1 3.927 3.851 -5.876 1.00 0.00 O +HETATM 74 HO1 CHL A 1 4.603 4.038 -5.185 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 5.847 -1.460 -0.887 1.00 0.00 C -HETATM 77 H11 CHL B 1 5.954 -0.849 -1.787 1.00 0.00 H -HETATM 78 H12 CHL B 1 5.535 -2.450 -1.217 1.00 0.00 H -HETATM 79 C2 CHL B 1 7.244 -1.477 -0.209 1.00 0.00 C -HETATM 80 H21 CHL B 1 7.269 -2.028 0.711 1.00 0.00 H -HETATM 81 H22 CHL B 1 7.991 -1.851 -0.912 1.00 0.00 H -HETATM 82 C3 CHL B 1 7.607 -0.037 0.018 1.00 0.00 C -HETATM 83 H31 CHL B 1 7.607 0.550 -0.932 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.656 0.645 0.978 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.724 0.069 1.923 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.973 1.673 1.295 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.218 0.598 0.468 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.546 1.737 0.347 1.00 0.00 C -HETATM 89 H61 CHL B 1 5.020 2.684 0.690 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.217 1.918 -0.334 1.00 0.00 C -HETATM 91 H71 CHL B 1 2.552 2.551 0.320 1.00 0.00 H -HETATM 92 H72 CHL B 1 3.386 2.517 -1.252 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.485 0.570 -0.471 1.00 0.00 C -HETATM 94 H81 CHL B 1 2.129 0.296 0.486 1.00 0.00 H -HETATM 95 C9 CHL B 1 3.441 -0.532 -1.050 1.00 0.00 C -HETATM 96 H91 CHL B 1 3.810 -0.111 -1.961 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.735 -0.785 -0.054 1.00 0.00 C -HETATM 98 C11 CHL B 1 2.743 -1.853 -1.494 1.00 0.00 C -HETATM 99 H111 CHL B 1 3.518 -2.482 -1.999 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.429 -2.323 -0.539 1.00 0.00 H -HETATM 101 C12 CHL B 1 1.617 -1.555 -2.474 1.00 0.00 C -HETATM 102 H121 CHL B 1 2.073 -1.169 -3.421 1.00 0.00 H -HETATM 103 H122 CHL B 1 1.179 -2.561 -2.572 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.646 -0.566 -1.818 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.417 0.723 -1.576 1.00 0.00 C -HETATM 106 H141 CHL B 1 2.014 1.005 -2.462 1.00 0.00 H -HETATM 107 C15 CHL B 1 0.426 1.872 -1.367 1.00 0.00 C -HETATM 108 H151 CHL B 1 0.229 1.992 -0.315 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.857 2.780 -1.722 1.00 0.00 H -HETATM 110 C16 CHL B 1 -0.789 1.432 -2.228 1.00 0.00 C -HETATM 111 H161 CHL B 1 -1.677 1.401 -1.610 1.00 0.00 H -HETATM 112 H162 CHL B 1 -0.842 2.169 -3.021 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.439 0.042 -2.751 1.00 0.00 C -HETATM 114 H171 CHL B 1 0.063 0.213 -3.698 1.00 0.00 H -HETATM 115 C18 CHL B 1 -0.020 -1.192 -0.490 1.00 0.00 C -HETATM 116 H181 CHL B 1 -0.802 -0.540 -0.078 1.00 0.00 H -HETATM 117 H182 CHL B 1 0.616 -1.481 0.360 1.00 0.00 H -HETATM 118 H183 CHL B 1 -0.553 -2.117 -0.717 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.369 -1.714 1.126 1.00 0.00 C -HETATM 120 H191 CHL B 1 3.436 -1.327 1.584 1.00 0.00 H -HETATM 121 H192 CHL B 1 5.032 -1.806 1.996 1.00 0.00 H -HETATM 122 H193 CHL B 1 4.194 -2.750 0.760 1.00 0.00 H -HETATM 123 C20 CHL B 1 -1.689 -0.831 -3.031 1.00 0.00 C -HETATM 124 H201 CHL B 1 -2.194 -1.006 -2.051 1.00 0.00 H -HETATM 125 C21 CHL B 1 -1.276 -2.154 -3.575 1.00 0.00 C -HETATM 126 H211 CHL B 1 -0.931 -2.897 -2.888 1.00 0.00 H -HETATM 127 H212 CHL B 1 -0.484 -2.126 -4.433 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.106 -2.570 -4.152 1.00 0.00 H -HETATM 129 C22 CHL B 1 -2.798 -0.113 -3.855 1.00 0.00 C -HETATM 130 H221 CHL B 1 -3.681 -0.720 -3.524 1.00 0.00 H -HETATM 131 H222 CHL B 1 -2.994 0.882 -3.463 1.00 0.00 H -HETATM 132 C23 CHL B 1 -2.616 -0.108 -5.326 1.00 0.00 C -HETATM 133 H231 CHL B 1 -1.829 0.620 -5.576 1.00 0.00 H -HETATM 134 H232 CHL B 1 -2.301 -1.043 -5.652 1.00 0.00 H -HETATM 135 C24 CHL B 1 -3.815 0.309 -6.145 1.00 0.00 C -HETATM 136 H241 CHL B 1 -3.919 1.398 -5.987 1.00 0.00 H -HETATM 137 H242 CHL B 1 -3.660 0.298 -7.215 1.00 0.00 H -HETATM 138 C25 CHL B 1 -5.145 -0.398 -5.816 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.284 -0.003 -4.830 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.075 -2.001 -5.905 1.00 0.00 C -HETATM 141 H261 CHL B 1 -4.281 -2.284 -5.255 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.699 -2.405 -6.816 1.00 0.00 H -HETATM 143 H263 CHL B 1 -6.071 -2.426 -5.582 1.00 0.00 H -HETATM 144 C27 CHL B 1 -6.265 0.206 -6.692 1.00 0.00 C -HETATM 145 H271 CHL B 1 -6.105 1.275 -6.840 1.00 0.00 H -HETATM 146 H272 CHL B 1 -7.234 0.043 -6.307 1.00 0.00 H -HETATM 147 H273 CHL B 1 -6.173 -0.189 -7.716 1.00 0.00 H -HETATM 148 O1 CHL B 1 8.909 0.034 0.564 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.992 -0.551 1.285 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.708 0.636 -1.094 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.723 0.717 -1.636 1.00 0.00 H +HETATM 78 H12 CHL B 1 6.135 -0.382 -1.329 1.00 0.00 H +HETATM 79 C2 CHL B 1 6.699 1.689 -1.593 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.731 1.392 -1.175 1.00 0.00 H +HETATM 81 H22 CHL B 1 6.695 1.716 -2.720 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.257 3.044 -1.322 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.328 3.206 -1.814 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.105 3.211 0.183 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.128 3.264 0.597 1.00 0.00 H +HETATM 86 H42 CHL B 1 5.675 4.178 0.360 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.213 2.119 0.828 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.168 2.566 1.555 1.00 0.00 C +HETATM 89 H61 CHL B 1 4.132 3.612 1.840 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.205 1.581 2.200 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.087 1.884 3.221 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.301 1.933 1.761 1.00 0.00 H +HETATM 93 C8 CHL B 1 3.557 0.081 2.063 1.00 0.00 C +HETATM 94 H81 CHL B 1 4.303 -0.199 2.853 1.00 0.00 H +HETATM 95 C9 CHL B 1 4.130 -0.247 0.637 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.395 -0.070 -0.094 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.423 0.656 0.377 1.00 0.00 C +HETATM 98 C11 CHL B 1 4.335 -1.800 0.458 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.486 -1.953 -0.592 1.00 0.00 H +HETATM 100 H112 CHL B 1 5.254 -2.094 0.960 1.00 0.00 H +HETATM 101 C12 CHL B 1 3.065 -2.643 0.760 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.194 -2.381 0.022 1.00 0.00 H +HETATM 103 H122 CHL B 1 3.272 -3.699 0.698 1.00 0.00 H +HETATM 104 C13 CHL B 1 2.512 -2.265 2.132 1.00 0.00 C +HETATM 105 C14 CHL B 1 2.283 -0.719 2.233 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.707 -0.422 1.301 1.00 0.00 H +HETATM 107 C15 CHL B 1 1.315 -0.450 3.402 1.00 0.00 C +HETATM 108 H151 CHL B 1 1.853 -0.403 4.340 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.843 0.499 3.320 1.00 0.00 H +HETATM 110 C16 CHL B 1 0.472 -1.767 3.371 1.00 0.00 C +HETATM 111 H161 CHL B 1 0.343 -2.140 4.417 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.576 -1.506 3.163 1.00 0.00 H +HETATM 113 C17 CHL B 1 1.038 -2.754 2.344 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.625 -2.500 1.376 1.00 0.00 H +HETATM 115 C18 CHL B 1 3.405 -2.793 3.276 1.00 0.00 C +HETATM 116 H181 CHL B 1 3.072 -2.514 4.286 1.00 0.00 H +HETATM 117 H182 CHL B 1 4.426 -2.425 3.216 1.00 0.00 H +HETATM 118 H183 CHL B 1 3.410 -3.881 3.285 1.00 0.00 H +HETATM 119 C19 CHL B 1 6.669 0.222 1.200 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.437 -0.081 2.204 1.00 0.00 H +HETATM 121 H192 CHL B 1 7.389 1.004 1.082 1.00 0.00 H +HETATM 122 H193 CHL B 1 7.035 -0.674 0.698 1.00 0.00 H +HETATM 123 C20 CHL B 1 0.776 -4.238 2.768 1.00 0.00 C +HETATM 124 H201 CHL B 1 1.105 -4.408 3.761 1.00 0.00 H +HETATM 125 C21 CHL B 1 1.467 -5.265 1.856 1.00 0.00 C +HETATM 126 H211 CHL B 1 2.520 -5.474 2.031 1.00 0.00 H +HETATM 127 H212 CHL B 1 1.323 -5.005 0.822 1.00 0.00 H +HETATM 128 H213 CHL B 1 0.971 -6.180 2.070 1.00 0.00 H +HETATM 129 C22 CHL B 1 -0.717 -4.450 2.750 1.00 0.00 C +HETATM 130 H221 CHL B 1 -0.971 -5.323 3.375 1.00 0.00 H +HETATM 131 H222 CHL B 1 -1.143 -3.586 3.206 1.00 0.00 H +HETATM 132 C23 CHL B 1 -1.299 -4.731 1.388 1.00 0.00 C +HETATM 133 H231 CHL B 1 -0.918 -4.086 0.605 1.00 0.00 H +HETATM 134 H232 CHL B 1 -1.032 -5.813 1.063 1.00 0.00 H +HETATM 135 C24 CHL B 1 -2.854 -4.616 1.350 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.161 -5.235 2.147 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.147 -3.606 1.616 1.00 0.00 H +HETATM 138 C25 CHL B 1 -3.503 -5.131 0.142 1.00 0.00 C +HETATM 139 H251 CHL B 1 -3.160 -6.229 0.187 1.00 0.00 H +HETATM 140 C26 CHL B 1 -2.924 -4.579 -1.231 1.00 0.00 C +HETATM 141 H261 CHL B 1 -1.850 -4.753 -1.292 1.00 0.00 H +HETATM 142 H262 CHL B 1 -3.096 -3.495 -1.353 1.00 0.00 H +HETATM 143 H263 CHL B 1 -3.258 -5.265 -2.027 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.024 -4.988 0.140 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.653 -5.487 0.877 1.00 0.00 H +HETATM 146 H272 CHL B 1 -5.449 -5.354 -0.799 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.380 -3.954 0.221 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.191 3.999 -1.822 1.00 0.00 O +HETATM 149 HO1 CHL B 1 7.046 4.180 -2.787 1.00 0.00 H TER 150 CHL B 1 ENDMDL MODEL 5 -HETATM 1 C1 CHL A 1 2.976 -1.371 4.751 1.00 0.00 C -HETATM 2 H11 CHL A 1 3.145 -1.582 3.635 1.00 0.00 H -HETATM 3 H12 CHL A 1 2.484 -2.203 5.286 1.00 0.00 H -HETATM 4 C2 CHL A 1 4.336 -1.318 5.391 1.00 0.00 C -HETATM 5 H21 CHL A 1 4.273 -1.299 6.488 1.00 0.00 H -HETATM 6 H22 CHL A 1 4.770 -2.242 5.109 1.00 0.00 H -HETATM 7 C3 CHL A 1 5.028 -0.095 4.857 1.00 0.00 C -HETATM 8 H31 CHL A 1 5.075 -0.127 3.774 1.00 0.00 H -HETATM 9 C4 CHL A 1 4.280 1.119 5.426 1.00 0.00 C -HETATM 10 H41 CHL A 1 4.080 1.137 6.465 1.00 0.00 H -HETATM 11 H42 CHL A 1 4.784 2.107 5.184 1.00 0.00 H -HETATM 12 C5 CHL A 1 2.919 1.133 4.710 1.00 0.00 C -HETATM 13 C6 CHL A 1 2.579 2.160 4.029 1.00 0.00 C -HETATM 14 H61 CHL A 1 3.182 3.123 4.064 1.00 0.00 H -HETATM 15 C7 CHL A 1 1.318 2.273 3.312 1.00 0.00 C -HETATM 16 H71 CHL A 1 0.966 3.254 3.302 1.00 0.00 H -HETATM 17 H72 CHL A 1 1.611 2.076 2.280 1.00 0.00 H -HETATM 18 C8 CHL A 1 0.286 1.187 3.602 1.00 0.00 C -HETATM 19 H81 CHL A 1 -0.110 1.559 4.565 1.00 0.00 H -HETATM 20 C9 CHL A 1 0.983 -0.221 3.735 1.00 0.00 C -HETATM 21 H91 CHL A 1 1.413 -0.439 2.792 1.00 0.00 H -HETATM 22 C10 CHL A 1 2.052 -0.117 4.863 1.00 0.00 C -HETATM 23 C11 CHL A 1 -0.101 -1.334 3.946 1.00 0.00 C -HETATM 24 H111 CHL A 1 0.282 -2.337 3.869 1.00 0.00 H -HETATM 25 H112 CHL A 1 -0.546 -1.216 4.909 1.00 0.00 H -HETATM 26 C12 CHL A 1 -1.350 -1.285 3.024 1.00 0.00 C -HETATM 27 H121 CHL A 1 -1.135 -1.552 1.984 1.00 0.00 H -HETATM 28 H122 CHL A 1 -1.996 -2.085 3.498 1.00 0.00 H -HETATM 29 C13 CHL A 1 -2.000 0.097 3.006 1.00 0.00 C -HETATM 30 C14 CHL A 1 -0.870 1.110 2.622 1.00 0.00 C -HETATM 31 H141 CHL A 1 -0.374 0.747 1.724 1.00 0.00 H -HETATM 32 C15 CHL A 1 -1.533 2.449 2.314 1.00 0.00 C -HETATM 33 H151 CHL A 1 -1.649 2.965 3.301 1.00 0.00 H -HETATM 34 H152 CHL A 1 -0.821 2.935 1.613 1.00 0.00 H -HETATM 35 C16 CHL A 1 -2.918 1.988 1.753 1.00 0.00 C -HETATM 36 H161 CHL A 1 -3.740 2.359 2.319 1.00 0.00 H -HETATM 37 H162 CHL A 1 -3.006 2.479 0.787 1.00 0.00 H -HETATM 38 C17 CHL A 1 -2.948 0.446 1.786 1.00 0.00 C -HETATM 39 H171 CHL A 1 -2.478 0.065 0.935 1.00 0.00 H -HETATM 40 C18 CHL A 1 -2.649 0.392 4.401 1.00 0.00 C -HETATM 41 H181 CHL A 1 -3.167 1.317 4.419 1.00 0.00 H -HETATM 42 H182 CHL A 1 -1.985 0.380 5.274 1.00 0.00 H -HETATM 43 H183 CHL A 1 -3.403 -0.332 4.501 1.00 0.00 H -HETATM 44 C19 CHL A 1 1.435 -0.028 6.290 1.00 0.00 C -HETATM 45 H191 CHL A 1 0.810 0.876 6.414 1.00 0.00 H -HETATM 46 H192 CHL A 1 2.190 0.088 7.105 1.00 0.00 H -HETATM 47 H193 CHL A 1 1.006 -1.008 6.509 1.00 0.00 H -HETATM 48 C20 CHL A 1 -4.433 -0.154 1.885 1.00 0.00 C -HETATM 49 H201 CHL A 1 -4.923 0.302 2.734 1.00 0.00 H -HETATM 50 C21 CHL A 1 -4.428 -1.667 2.089 1.00 0.00 C -HETATM 51 H211 CHL A 1 -5.493 -2.044 2.143 1.00 0.00 H -HETATM 52 H212 CHL A 1 -3.944 -1.912 2.964 1.00 0.00 H -HETATM 53 H213 CHL A 1 -3.935 -2.133 1.213 1.00 0.00 H -HETATM 54 C22 CHL A 1 -5.325 0.280 0.787 1.00 0.00 C -HETATM 55 H221 CHL A 1 -6.271 -0.138 0.937 1.00 0.00 H -HETATM 56 H222 CHL A 1 -5.624 1.364 0.932 1.00 0.00 H -HETATM 57 C23 CHL A 1 -4.844 0.063 -0.646 1.00 0.00 C -HETATM 58 H231 CHL A 1 -3.992 0.786 -0.742 1.00 0.00 H -HETATM 59 H232 CHL A 1 -4.450 -0.915 -0.780 1.00 0.00 H -HETATM 60 C24 CHL A 1 -5.865 0.348 -1.722 1.00 0.00 C -HETATM 61 H241 CHL A 1 -6.244 1.385 -1.700 1.00 0.00 H -HETATM 62 H242 CHL A 1 -5.525 0.275 -2.700 1.00 0.00 H -HETATM 63 C25 CHL A 1 -7.085 -0.540 -1.582 1.00 0.00 C -HETATM 64 H251 CHL A 1 -7.518 -0.373 -0.654 1.00 0.00 H -HETATM 65 C26 CHL A 1 -6.759 -2.069 -1.654 1.00 0.00 C -HETATM 66 H261 CHL A 1 -6.206 -2.260 -0.817 1.00 0.00 H -HETATM 67 H262 CHL A 1 -6.186 -2.230 -2.480 1.00 0.00 H -HETATM 68 H263 CHL A 1 -7.639 -2.713 -1.529 1.00 0.00 H -HETATM 69 C27 CHL A 1 -8.074 -0.309 -2.732 1.00 0.00 C -HETATM 70 H271 CHL A 1 -8.405 0.720 -2.648 1.00 0.00 H -HETATM 71 H272 CHL A 1 -9.021 -0.964 -2.681 1.00 0.00 H -HETATM 72 H273 CHL A 1 -7.542 -0.414 -3.680 1.00 0.00 H -HETATM 73 O1 CHL A 1 6.320 -0.040 5.389 1.00 0.00 O -HETATM 74 HO1 CHL A 1 6.327 0.159 6.397 1.00 0.00 H +HETATM 1 C1 CHL A 1 2.032 1.397 -3.511 1.00 0.00 C +HETATM 2 H11 CHL A 1 1.299 1.049 -4.227 1.00 0.00 H +HETATM 3 H12 CHL A 1 2.239 0.554 -2.933 1.00 0.00 H +HETATM 4 C2 CHL A 1 3.305 1.902 -4.261 1.00 0.00 C +HETATM 5 H21 CHL A 1 4.090 2.072 -3.492 1.00 0.00 H +HETATM 6 H22 CHL A 1 3.756 1.157 -4.970 1.00 0.00 H +HETATM 7 C3 CHL A 1 3.013 3.170 -5.110 1.00 0.00 C +HETATM 8 H31 CHL A 1 2.400 2.855 -6.032 1.00 0.00 H +HETATM 9 C4 CHL A 1 2.313 4.261 -4.320 1.00 0.00 C +HETATM 10 H41 CHL A 1 2.996 4.844 -3.765 1.00 0.00 H +HETATM 11 H42 CHL A 1 1.985 5.045 -5.014 1.00 0.00 H +HETATM 12 C5 CHL A 1 1.111 3.800 -3.545 1.00 0.00 C +HETATM 13 C6 CHL A 1 -0.032 4.495 -3.615 1.00 0.00 C +HETATM 14 H61 CHL A 1 -0.138 5.367 -4.231 1.00 0.00 H +HETATM 15 C7 CHL A 1 -1.323 4.118 -2.884 1.00 0.00 C +HETATM 16 H71 CHL A 1 -1.934 4.905 -2.411 1.00 0.00 H +HETATM 17 H72 CHL A 1 -1.951 3.604 -3.540 1.00 0.00 H +HETATM 18 C8 CHL A 1 -0.966 3.227 -1.679 1.00 0.00 C +HETATM 19 H81 CHL A 1 -0.451 3.835 -0.965 1.00 0.00 H +HETATM 20 C9 CHL A 1 -0.025 2.071 -2.130 1.00 0.00 C +HETATM 21 H91 CHL A 1 -0.461 1.596 -2.990 1.00 0.00 H +HETATM 22 C10 CHL A 1 1.384 2.588 -2.671 1.00 0.00 C +HETATM 23 C11 CHL A 1 0.181 0.968 -1.014 1.00 0.00 C +HETATM 24 H111 CHL A 1 0.631 0.020 -1.406 1.00 0.00 H +HETATM 25 H112 CHL A 1 0.756 1.359 -0.108 1.00 0.00 H +HETATM 26 C12 CHL A 1 -1.197 0.469 -0.394 1.00 0.00 C +HETATM 27 H121 CHL A 1 -1.649 -0.256 -1.105 1.00 0.00 H +HETATM 28 H122 CHL A 1 -0.883 -0.132 0.454 1.00 0.00 H +HETATM 29 C13 CHL A 1 -2.058 1.609 0.118 1.00 0.00 C +HETATM 30 C14 CHL A 1 -2.275 2.502 -1.089 1.00 0.00 C +HETATM 31 H141 CHL A 1 -2.594 1.875 -1.965 1.00 0.00 H +HETATM 32 C15 CHL A 1 -3.486 3.367 -0.745 1.00 0.00 C +HETATM 33 H151 CHL A 1 -3.112 4.230 -0.186 1.00 0.00 H +HETATM 34 H152 CHL A 1 -4.044 3.624 -1.639 1.00 0.00 H +HETATM 35 C16 CHL A 1 -4.313 2.504 0.208 1.00 0.00 C +HETATM 36 H161 CHL A 1 -4.496 3.102 1.106 1.00 0.00 H +HETATM 37 H162 CHL A 1 -5.324 2.334 -0.175 1.00 0.00 H +HETATM 38 C17 CHL A 1 -3.500 1.210 0.470 1.00 0.00 C +HETATM 39 H171 CHL A 1 -3.762 0.503 -0.413 1.00 0.00 H +HETATM 40 C18 CHL A 1 -1.378 2.488 1.258 1.00 0.00 C +HETATM 41 H181 CHL A 1 -2.130 3.227 1.590 1.00 0.00 H +HETATM 42 H182 CHL A 1 -0.537 3.104 0.989 1.00 0.00 H +HETATM 43 H183 CHL A 1 -1.110 1.900 2.115 1.00 0.00 H +HETATM 44 C19 CHL A 1 2.369 2.924 -1.445 1.00 0.00 C +HETATM 45 H191 CHL A 1 1.830 3.508 -0.661 1.00 0.00 H +HETATM 46 H192 CHL A 1 3.251 3.539 -1.700 1.00 0.00 H +HETATM 47 H193 CHL A 1 2.553 1.909 -1.088 1.00 0.00 H +HETATM 48 C20 CHL A 1 -3.873 0.464 1.846 1.00 0.00 C +HETATM 49 H201 CHL A 1 -3.746 1.214 2.686 1.00 0.00 H +HETATM 50 C21 CHL A 1 -2.970 -0.794 2.060 1.00 0.00 C +HETATM 51 H211 CHL A 1 -2.021 -0.418 2.437 1.00 0.00 H +HETATM 52 H212 CHL A 1 -2.811 -1.382 1.217 1.00 0.00 H +HETATM 53 H213 CHL A 1 -3.352 -1.377 2.911 1.00 0.00 H +HETATM 54 C22 CHL A 1 -5.369 -0.010 1.723 1.00 0.00 C +HETATM 55 H221 CHL A 1 -5.570 -0.644 2.602 1.00 0.00 H +HETATM 56 H222 CHL A 1 -6.056 0.842 1.826 1.00 0.00 H +HETATM 57 C23 CHL A 1 -5.841 -0.885 0.581 1.00 0.00 C +HETATM 58 H231 CHL A 1 -5.038 -1.487 0.126 1.00 0.00 H +HETATM 59 H232 CHL A 1 -6.567 -1.579 0.967 1.00 0.00 H +HETATM 60 C24 CHL A 1 -6.773 -0.191 -0.438 1.00 0.00 C +HETATM 61 H241 CHL A 1 -7.855 0.012 -0.216 1.00 0.00 H +HETATM 62 H242 CHL A 1 -6.414 0.857 -0.633 1.00 0.00 H +HETATM 63 C25 CHL A 1 -6.724 -0.761 -1.871 1.00 0.00 C +HETATM 64 H251 CHL A 1 -7.452 -0.194 -2.436 1.00 0.00 H +HETATM 65 C26 CHL A 1 -7.316 -2.154 -1.844 1.00 0.00 C +HETATM 66 H261 CHL A 1 -8.314 -2.349 -1.372 1.00 0.00 H +HETATM 67 H262 CHL A 1 -6.605 -2.985 -1.554 1.00 0.00 H +HETATM 68 H263 CHL A 1 -7.333 -2.448 -2.893 1.00 0.00 H +HETATM 69 C27 CHL A 1 -5.435 -0.624 -2.648 1.00 0.00 C +HETATM 70 H271 CHL A 1 -5.290 0.431 -2.692 1.00 0.00 H +HETATM 71 H272 CHL A 1 -5.617 -0.870 -3.675 1.00 0.00 H +HETATM 72 H273 CHL A 1 -4.545 -1.026 -2.185 1.00 0.00 H +HETATM 73 O1 CHL A 1 4.313 3.643 -5.585 1.00 0.00 O +HETATM 74 HO1 CHL A 1 4.936 3.621 -4.834 1.00 0.00 H TER 75 CHL A 1 -HETATM 76 C1 CHL B 1 5.708 -1.260 -0.968 1.00 0.00 C -HETATM 77 H11 CHL B 1 5.962 -0.741 -1.891 1.00 0.00 H -HETATM 78 H12 CHL B 1 5.414 -2.218 -1.325 1.00 0.00 H -HETATM 79 C2 CHL B 1 7.036 -1.339 -0.160 1.00 0.00 C -HETATM 80 H21 CHL B 1 6.845 -1.859 0.804 1.00 0.00 H -HETATM 81 H22 CHL B 1 7.774 -1.954 -0.687 1.00 0.00 H -HETATM 82 C3 CHL B 1 7.569 -0.001 0.396 1.00 0.00 C -HETATM 83 H31 CHL B 1 7.792 0.634 -0.522 1.00 0.00 H -HETATM 84 C4 CHL B 1 6.393 0.694 1.221 1.00 0.00 C -HETATM 85 H41 CHL B 1 6.320 0.182 2.177 1.00 0.00 H -HETATM 86 H42 CHL B 1 6.756 1.704 1.377 1.00 0.00 H -HETATM 87 C5 CHL B 1 5.088 0.767 0.459 1.00 0.00 C -HETATM 88 C6 CHL B 1 4.441 1.895 0.318 1.00 0.00 C -HETATM 89 H61 CHL B 1 4.917 2.783 0.812 1.00 0.00 H -HETATM 90 C7 CHL B 1 3.112 2.100 -0.450 1.00 0.00 C -HETATM 91 H71 CHL B 1 2.506 2.815 0.132 1.00 0.00 H -HETATM 92 H72 CHL B 1 3.378 2.614 -1.416 1.00 0.00 H -HETATM 93 C8 CHL B 1 2.316 0.791 -0.599 1.00 0.00 C -HETATM 94 H81 CHL B 1 1.901 0.540 0.374 1.00 0.00 H -HETATM 95 C9 CHL B 1 3.408 -0.214 -1.147 1.00 0.00 C -HETATM 96 H91 CHL B 1 3.867 0.292 -2.033 1.00 0.00 H -HETATM 97 C10 CHL B 1 4.577 -0.571 -0.123 1.00 0.00 C -HETATM 98 C11 CHL B 1 2.713 -1.575 -1.762 1.00 0.00 C -HETATM 99 H111 CHL B 1 3.495 -2.080 -2.318 1.00 0.00 H -HETATM 100 H112 CHL B 1 2.423 -2.300 -0.968 1.00 0.00 H -HETATM 101 C12 CHL B 1 1.525 -1.378 -2.647 1.00 0.00 C -HETATM 102 H121 CHL B 1 1.828 -0.912 -3.675 1.00 0.00 H -HETATM 103 H122 CHL B 1 1.173 -2.392 -2.904 1.00 0.00 H -HETATM 104 C13 CHL B 1 0.463 -0.513 -1.903 1.00 0.00 C -HETATM 105 C14 CHL B 1 1.145 0.892 -1.635 1.00 0.00 C -HETATM 106 H141 CHL B 1 1.738 1.124 -2.499 1.00 0.00 H -HETATM 107 C15 CHL B 1 -0.025 1.941 -1.469 1.00 0.00 C -HETATM 108 H151 CHL B 1 -0.318 2.046 -0.444 1.00 0.00 H -HETATM 109 H152 CHL B 1 0.316 2.932 -1.787 1.00 0.00 H -HETATM 110 C16 CHL B 1 -1.203 1.366 -2.213 1.00 0.00 C -HETATM 111 H161 CHL B 1 -2.076 1.380 -1.594 1.00 0.00 H -HETATM 112 H162 CHL B 1 -1.485 1.989 -3.038 1.00 0.00 H -HETATM 113 C17 CHL B 1 -0.738 -0.022 -2.755 1.00 0.00 C -HETATM 114 H171 CHL B 1 -0.439 0.237 -3.709 1.00 0.00 H -HETATM 115 C18 CHL B 1 0.001 -1.224 -0.652 1.00 0.00 C -HETATM 116 H181 CHL B 1 -0.602 -0.440 -0.214 1.00 0.00 H -HETATM 117 H182 CHL B 1 0.771 -1.437 0.062 1.00 0.00 H -HETATM 118 H183 CHL B 1 -0.639 -2.054 -0.832 1.00 0.00 H -HETATM 119 C19 CHL B 1 4.110 -1.486 1.008 1.00 0.00 C -HETATM 120 H191 CHL B 1 3.166 -1.132 1.355 1.00 0.00 H -HETATM 121 H192 CHL B 1 4.802 -1.644 1.843 1.00 0.00 H -HETATM 122 H193 CHL B 1 3.898 -2.540 0.748 1.00 0.00 H -HETATM 123 C20 CHL B 1 -1.920 -1.021 -3.007 1.00 0.00 C -HETATM 124 H201 CHL B 1 -2.331 -1.164 -2.070 1.00 0.00 H -HETATM 125 C21 CHL B 1 -1.508 -2.457 -3.469 1.00 0.00 C -HETATM 126 H211 CHL B 1 -1.015 -3.095 -2.736 1.00 0.00 H -HETATM 127 H212 CHL B 1 -0.878 -2.320 -4.398 1.00 0.00 H -HETATM 128 H213 CHL B 1 -2.390 -2.843 -3.822 1.00 0.00 H -HETATM 129 C22 CHL B 1 -3.062 -0.492 -3.854 1.00 0.00 C -HETATM 130 H221 CHL B 1 -3.882 -1.218 -3.664 1.00 0.00 H -HETATM 131 H222 CHL B 1 -3.440 0.419 -3.354 1.00 0.00 H -HETATM 132 C23 CHL B 1 -2.792 -0.255 -5.283 1.00 0.00 C -HETATM 133 H231 CHL B 1 -1.900 0.376 -5.481 1.00 0.00 H -HETATM 134 H232 CHL B 1 -2.616 -1.235 -5.763 1.00 0.00 H -HETATM 135 C24 CHL B 1 -4.067 0.254 -6.008 1.00 0.00 C -HETATM 136 H241 CHL B 1 -4.339 1.282 -5.582 1.00 0.00 H -HETATM 137 H242 CHL B 1 -3.774 0.478 -7.026 1.00 0.00 H -HETATM 138 C25 CHL B 1 -5.327 -0.545 -5.962 1.00 0.00 C -HETATM 139 H251 CHL B 1 -5.636 -0.505 -4.897 1.00 0.00 H -HETATM 140 C26 CHL B 1 -5.141 -1.954 -6.482 1.00 0.00 C -HETATM 141 H261 CHL B 1 -4.442 -2.493 -5.876 1.00 0.00 H -HETATM 142 H262 CHL B 1 -4.799 -2.046 -7.495 1.00 0.00 H -HETATM 143 H263 CHL B 1 -6.128 -2.466 -6.322 1.00 0.00 H -HETATM 144 C27 CHL B 1 -6.462 0.187 -6.675 1.00 0.00 C -HETATM 145 H271 CHL B 1 -6.458 1.077 -6.050 1.00 0.00 H -HETATM 146 H272 CHL B 1 -7.391 -0.302 -6.604 1.00 0.00 H -HETATM 147 H273 CHL B 1 -6.089 0.537 -7.645 1.00 0.00 H -HETATM 148 O1 CHL B 1 8.778 -0.195 1.170 1.00 0.00 O -HETATM 149 HO1 CHL B 1 8.666 0.312 1.956 1.00 0.00 H +HETATM 76 C1 CHL B 1 5.689 0.520 -1.160 1.00 0.00 C +HETATM 77 H11 CHL B 1 4.793 0.737 -1.720 1.00 0.00 H +HETATM 78 H12 CHL B 1 6.047 -0.486 -1.469 1.00 0.00 H +HETATM 79 C2 CHL B 1 6.740 1.516 -1.766 1.00 0.00 C +HETATM 80 H21 CHL B 1 7.763 1.306 -1.407 1.00 0.00 H +HETATM 81 H22 CHL B 1 6.742 1.335 -2.839 1.00 0.00 H +HETATM 82 C3 CHL B 1 6.451 2.973 -1.218 1.00 0.00 C +HETATM 83 H31 CHL B 1 5.487 3.284 -1.582 1.00 0.00 H +HETATM 84 C4 CHL B 1 6.368 3.056 0.335 1.00 0.00 C +HETATM 85 H41 CHL B 1 7.325 2.850 0.873 1.00 0.00 H +HETATM 86 H42 CHL B 1 6.143 4.063 0.672 1.00 0.00 H +HETATM 87 C5 CHL B 1 5.340 2.012 0.834 1.00 0.00 C +HETATM 88 C6 CHL B 1 4.357 2.450 1.595 1.00 0.00 C +HETATM 89 H61 CHL B 1 4.357 3.502 1.880 1.00 0.00 H +HETATM 90 C7 CHL B 1 3.312 1.561 2.238 1.00 0.00 C +HETATM 91 H71 CHL B 1 3.169 1.868 3.299 1.00 0.00 H +HETATM 92 H72 CHL B 1 2.418 1.695 1.654 1.00 0.00 H +HETATM 93 C8 CHL B 1 3.583 0.000 2.171 1.00 0.00 C +HETATM 94 H81 CHL B 1 4.366 -0.236 2.862 1.00 0.00 H +HETATM 95 C9 CHL B 1 4.165 -0.328 0.716 1.00 0.00 C +HETATM 96 H91 CHL B 1 3.364 -0.038 0.031 1.00 0.00 H +HETATM 97 C10 CHL B 1 5.421 0.589 0.375 1.00 0.00 C +HETATM 98 C11 CHL B 1 4.393 -1.861 0.515 1.00 0.00 C +HETATM 99 H111 CHL B 1 4.597 -2.140 -0.500 1.00 0.00 H +HETATM 100 H112 CHL B 1 5.222 -2.190 1.192 1.00 0.00 H +HETATM 101 C12 CHL B 1 3.094 -2.620 0.894 1.00 0.00 C +HETATM 102 H121 CHL B 1 2.379 -2.530 0.050 1.00 0.00 H +HETATM 103 H122 CHL B 1 3.336 -3.669 0.903 1.00 0.00 H +HETATM 104 C13 CHL B 1 2.553 -2.282 2.323 1.00 0.00 C +HETATM 105 C14 CHL B 1 2.312 -0.832 2.385 1.00 0.00 C +HETATM 106 H141 CHL B 1 1.707 -0.500 1.541 1.00 0.00 H +HETATM 107 C15 CHL B 1 1.501 -0.547 3.627 1.00 0.00 C +HETATM 108 H151 CHL B 1 2.139 -0.365 4.497 1.00 0.00 H +HETATM 109 H152 CHL B 1 0.809 0.309 3.596 1.00 0.00 H +HETATM 110 C16 CHL B 1 0.650 -1.880 3.772 1.00 0.00 C +HETATM 111 H161 CHL B 1 0.983 -2.361 4.738 1.00 0.00 H +HETATM 112 H162 CHL B 1 -0.458 -1.700 3.642 1.00 0.00 H +HETATM 113 C17 CHL B 1 1.097 -2.809 2.582 1.00 0.00 C +HETATM 114 H171 CHL B 1 0.380 -2.474 1.782 1.00 0.00 H +HETATM 115 C18 CHL B 1 3.576 -2.808 3.407 1.00 0.00 C +HETATM 116 H181 CHL B 1 3.158 -2.682 4.382 1.00 0.00 H +HETATM 117 H182 CHL B 1 4.553 -2.375 3.394 1.00 0.00 H +HETATM 118 H183 CHL B 1 3.767 -3.863 3.267 1.00 0.00 H +HETATM 119 C19 CHL B 1 6.743 0.079 1.071 1.00 0.00 C +HETATM 120 H191 CHL B 1 6.634 0.128 2.156 1.00 0.00 H +HETATM 121 H192 CHL B 1 7.498 0.777 0.785 1.00 0.00 H +HETATM 122 H193 CHL B 1 7.059 -0.943 0.749 1.00 0.00 H +HETATM 123 C20 CHL B 1 0.849 -4.343 2.790 1.00 0.00 C +HETATM 124 H201 CHL B 1 1.150 -4.537 3.784 1.00 0.00 H +HETATM 125 C21 CHL B 1 1.737 -5.269 1.870 1.00 0.00 C +HETATM 126 H211 CHL B 1 2.788 -5.465 2.038 1.00 0.00 H +HETATM 127 H212 CHL B 1 1.682 -4.856 0.866 1.00 0.00 H +HETATM 128 H213 CHL B 1 1.285 -6.296 1.861 1.00 0.00 H +HETATM 129 C22 CHL B 1 -0.687 -4.592 2.765 1.00 0.00 C +HETATM 130 H221 CHL B 1 -0.901 -5.584 3.182 1.00 0.00 H +HETATM 131 H222 CHL B 1 -1.212 -3.920 3.396 1.00 0.00 H +HETATM 132 C23 CHL B 1 -1.366 -4.547 1.363 1.00 0.00 C +HETATM 133 H231 CHL B 1 -1.020 -3.638 0.822 1.00 0.00 H +HETATM 134 H232 CHL B 1 -0.908 -5.392 0.806 1.00 0.00 H +HETATM 135 C24 CHL B 1 -2.876 -4.660 1.406 1.00 0.00 C +HETATM 136 H241 CHL B 1 -3.242 -5.252 2.252 1.00 0.00 H +HETATM 137 H242 CHL B 1 -3.242 -3.649 1.587 1.00 0.00 H +HETATM 138 C25 CHL B 1 -3.618 -5.175 0.132 1.00 0.00 C +HETATM 139 H251 CHL B 1 -3.339 -6.256 -0.013 1.00 0.00 H +HETATM 140 C26 CHL B 1 -3.189 -4.414 -1.078 1.00 0.00 C +HETATM 141 H261 CHL B 1 -2.146 -4.460 -1.267 1.00 0.00 H +HETATM 142 H262 CHL B 1 -3.358 -3.354 -0.955 1.00 0.00 H +HETATM 143 H263 CHL B 1 -3.536 -4.860 -2.016 1.00 0.00 H +HETATM 144 C27 CHL B 1 -5.131 -5.056 0.177 1.00 0.00 C +HETATM 145 H271 CHL B 1 -5.418 -5.760 0.968 1.00 0.00 H +HETATM 146 H272 CHL B 1 -5.774 -5.413 -0.711 1.00 0.00 H +HETATM 147 H273 CHL B 1 -5.542 -4.075 0.422 1.00 0.00 H +HETATM 148 O1 CHL B 1 7.500 3.760 -1.666 1.00 0.00 O +HETATM 149 HO1 CHL B 1 7.472 3.771 -2.651 1.00 0.00 H TER 150 CHL B 1 ENDMDL CONECT 1 2 3 4 22 diff --git a/amber/test/cases/lipid.02/test.pdb b/amber/test/cases/lipid.02/test.pdb index 99fb44fb..1f284300 100644 --- a/amber/test/cases/lipid.02/test.pdb +++ b/amber/test/cases/lipid.02/test.pdb @@ -1,1237 +1,1237 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H12T LAL A 1 -0.558 0.590 -0.670 1.00 0.00 H -HETATM 2 C112 LAL A 1 -1.570 0.457 -0.296 1.00 0.00 C -HETATM 3 H12R LAL A 1 -1.431 0.599 0.775 1.00 0.00 H -HETATM 4 H12S LAL A 1 -1.811 -0.586 -0.476 1.00 0.00 H -HETATM 5 C111 LAL A 1 -2.620 1.323 -0.993 1.00 0.00 C -HETATM 6 H11R LAL A 1 -2.484 1.221 -2.079 1.00 0.00 H -HETATM 7 H11S LAL A 1 -2.260 2.364 -0.755 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.038 1.085 -0.470 1.00 0.00 C -HETATM 9 H10R LAL A 1 -4.093 0.755 0.556 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.448 0.195 -0.931 1.00 0.00 H -HETATM 11 C19 LAL A 1 -5.034 2.216 -0.692 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.939 1.731 -0.996 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.832 2.796 -1.585 1.00 0.00 H -HETATM 14 C18 LAL A 1 -5.221 3.182 0.408 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.833 2.763 1.132 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.849 3.907 -0.097 1.00 0.00 H -HETATM 17 C17 LAL A 1 -4.014 3.794 1.131 1.00 0.00 C -HETATM 18 H7R LAL A 1 -4.428 4.668 1.646 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.224 4.245 0.495 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.258 2.892 2.143 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.590 3.506 2.706 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.682 2.250 1.495 1.00 0.00 H -HETATM 23 C15 LAL A 1 -4.152 2.159 3.161 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.524 1.469 3.702 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.845 1.537 2.567 1.00 0.00 H -HETATM 26 C14 LAL A 1 -4.822 3.074 4.149 1.00 0.00 C -HETATM 27 H4R LAL A 1 -4.093 3.767 4.650 1.00 0.00 H -HETATM 28 H4S LAL A 1 -5.450 3.821 3.589 1.00 0.00 H -HETATM 29 C13 LAL A 1 -5.685 2.344 5.205 1.00 0.00 C -HETATM 30 H3R LAL A 1 -6.093 3.012 5.903 1.00 0.00 H -HETATM 31 H3S LAL A 1 -6.513 1.942 4.610 1.00 0.00 H -HETATM 32 C12 LAL A 1 -5.004 1.174 5.966 1.00 0.00 C -HETATM 33 H2R LAL A 1 -5.726 0.732 6.711 1.00 0.00 H -HETATM 34 H2S LAL A 1 -4.805 0.438 5.168 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.644 6.682 -0.190 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.726 6.645 0.404 1.00 0.00 C +HETATM 3 H12R LAL A 1 1.932 7.314 0.019 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.094 7.158 1.282 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.348 5.210 0.891 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.211 4.852 1.477 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.248 4.531 0.022 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.050 5.161 1.713 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.130 5.823 2.631 1.00 0.00 H +HETATM 10 H10S LAL A 1 0.842 4.126 2.049 1.00 0.00 H +HETATM 11 C19 LAL A 1 -0.255 5.767 1.095 1.00 0.00 C +HETATM 12 H9R LAL A 1 -0.085 6.852 0.957 1.00 0.00 H +HETATM 13 H9S LAL A 1 -1.085 5.578 1.752 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.588 5.134 -0.268 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.641 4.059 -0.170 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.233 5.344 -0.978 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.946 5.604 -0.871 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.124 6.635 -0.782 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.709 5.085 -0.292 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.068 5.246 -2.351 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.710 4.208 -2.465 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.353 5.795 -2.942 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.489 5.355 -2.936 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.460 5.191 -4.036 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.785 6.391 -2.774 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.523 4.445 -2.288 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.524 4.776 -1.274 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.520 4.671 -2.658 1.00 0.00 H +HETATM 29 C13 LAL A 1 -4.346 2.894 -2.484 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.354 2.612 -2.902 1.00 0.00 H +HETATM 31 H3S LAL A 1 -5.082 2.587 -3.225 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.504 2.061 -1.178 1.00 0.00 C +HETATM 33 H2R LAL A 1 -4.552 0.987 -1.385 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.466 2.409 -0.693 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.801 1.579 6.741 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.875 1.985 7.871 1.00 0.00 O -HETATM 38 O11 PC B 1 -2.694 1.358 5.999 1.00 0.00 O -HETATM 39 C1 PC B 1 -1.337 1.459 6.551 1.00 0.00 C -HETATM 40 HR PC B 1 -1.256 2.409 6.998 1.00 0.00 H -HETATM 41 HS PC B 1 -1.230 0.678 7.279 1.00 0.00 H -HETATM 42 C2 PC B 1 -0.341 1.298 5.362 1.00 0.00 C -HETATM 43 HX PC B 1 0.615 1.546 5.800 1.00 0.00 H -HETATM 44 C3 PC B 1 -0.573 2.206 4.142 1.00 0.00 C -HETATM 45 HA PC B 1 -1.212 3.019 4.439 1.00 0.00 H -HETATM 46 HB PC B 1 -1.104 1.623 3.352 1.00 0.00 H -HETATM 47 O31 PC B 1 0.630 2.725 3.678 1.00 0.00 O -HETATM 48 P31 PC B 1 0.845 3.286 2.209 1.00 0.00 P -HETATM 49 O32 PC B 1 0.057 4.691 2.110 1.00 0.00 O -HETATM 50 C31 PC B 1 0.470 5.539 1.085 1.00 0.00 C -HETATM 51 H1A PC B 1 1.572 5.673 0.969 1.00 0.00 H -HETATM 52 H1B PC B 1 -0.080 6.498 1.181 1.00 0.00 H -HETATM 53 C32 PC B 1 -0.046 4.854 -0.223 1.00 0.00 C -HETATM 54 H2A PC B 1 -0.715 5.552 -0.686 1.00 0.00 H -HETATM 55 H2B PC B 1 -0.704 4.134 0.099 1.00 0.00 H -HETATM 56 N31 PC B 1 0.794 4.260 -1.303 1.00 0.00 N -HETATM 57 C33 PC B 1 0.315 2.943 -1.670 1.00 0.00 C -HETATM 58 H3A PC B 1 -0.746 2.972 -1.952 1.00 0.00 H -HETATM 59 H3B PC B 1 0.411 2.319 -0.746 1.00 0.00 H -HETATM 60 H3C PC B 1 0.891 2.502 -2.520 1.00 0.00 H -HETATM 61 C34 PC B 1 0.740 5.175 -2.470 1.00 0.00 C -HETATM 62 H4A PC B 1 0.726 6.199 -2.130 1.00 0.00 H -HETATM 63 H4B PC B 1 -0.203 4.973 -3.004 1.00 0.00 H -HETATM 64 H4C PC B 1 1.618 4.956 -3.134 1.00 0.00 H -HETATM 65 C35 PC B 1 2.240 4.085 -0.969 1.00 0.00 C -HETATM 66 H5A PC B 1 2.749 5.058 -0.764 1.00 0.00 H -HETATM 67 H5B PC B 1 2.849 3.549 -1.750 1.00 0.00 H -HETATM 68 H5C PC B 1 2.361 3.435 -0.038 1.00 0.00 H -HETATM 69 O33 PC B 1 0.259 2.375 1.241 1.00 0.00 O -HETATM 70 O34 PC B 1 2.268 3.582 2.057 1.00 0.00 O -HETATM 71 O21 PC B 1 -0.312 -0.095 4.971 1.00 0.00 O -HETATM 72 C21 PC B 1 0.572 -0.590 4.121 1.00 0.00 C -HETATM 73 O22 PC B 1 1.570 -0.047 3.681 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.292 2.329 -0.360 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.192 2.418 -0.839 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.554 2.523 0.904 1.00 0.00 O +HETATM 39 C1 PC B 1 -2.448 3.026 1.704 1.00 0.00 C +HETATM 40 HR PC B 1 -2.421 4.089 1.552 1.00 0.00 H +HETATM 41 HS PC B 1 -1.495 2.600 1.305 1.00 0.00 H +HETATM 42 C2 PC B 1 -2.677 2.521 3.101 1.00 0.00 C +HETATM 43 HX PC B 1 -3.560 2.969 3.405 1.00 0.00 H +HETATM 44 C3 PC B 1 -1.441 2.892 3.973 1.00 0.00 C +HETATM 45 HA PC B 1 -1.429 3.993 4.017 1.00 0.00 H +HETATM 46 HB PC B 1 -0.501 2.623 3.504 1.00 0.00 H +HETATM 47 O31 PC B 1 -1.375 2.513 5.320 1.00 0.00 O +HETATM 48 P31 PC B 1 -0.576 1.142 5.649 1.00 0.00 P +HETATM 49 O32 PC B 1 -1.081 0.756 7.092 1.00 0.00 O +HETATM 50 C31 PC B 1 -2.164 -0.077 7.240 1.00 0.00 C +HETATM 51 H1A PC B 1 -2.689 -0.264 6.331 1.00 0.00 H +HETATM 52 H1B PC B 1 -2.853 0.355 7.977 1.00 0.00 H +HETATM 53 C32 PC B 1 -1.688 -1.357 7.922 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.548 -1.966 8.263 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.198 -1.032 8.870 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.782 -2.272 7.242 1.00 0.00 N +HETATM 57 C33 PC B 1 -1.415 -2.677 5.962 1.00 0.00 C +HETATM 58 H3A PC B 1 -1.437 -1.766 5.338 1.00 0.00 H +HETATM 59 H3B PC B 1 -2.376 -3.142 6.213 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.825 -3.423 5.449 1.00 0.00 H +HETATM 61 C34 PC B 1 0.528 -1.632 6.943 1.00 0.00 C +HETATM 62 H4A PC B 1 0.415 -0.942 6.140 1.00 0.00 H +HETATM 63 H4B PC B 1 1.232 -2.405 6.552 1.00 0.00 H +HETATM 64 H4C PC B 1 0.870 -1.042 7.792 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.522 -3.480 8.023 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.299 -3.191 9.053 1.00 0.00 H +HETATM 67 H5B PC B 1 0.295 -3.974 7.585 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.401 -4.115 8.018 1.00 0.00 H +HETATM 69 O33 PC B 1 0.856 1.403 5.754 1.00 0.00 O +HETATM 70 O34 PC B 1 -1.021 0.074 4.796 1.00 0.00 O +HETATM 71 O21 PC B 1 -2.802 1.081 2.977 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.510 0.513 3.925 1.00 0.00 C +HETATM 73 O22 PC B 1 -4.112 1.082 4.805 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 0.881 -4.164 -3.867 1.00 0.00 H -HETATM 76 C114 MY C 1 0.572 -5.116 -4.285 1.00 0.00 C -HETATM 77 H14R MY C 1 1.494 -5.655 -4.505 1.00 0.00 H -HETATM 78 H14S MY C 1 -0.032 -4.891 -5.225 1.00 0.00 H -HETATM 79 C113 MY C 1 -0.306 -5.906 -3.330 1.00 0.00 C -HETATM 80 H13R MY C 1 0.208 -5.938 -2.425 1.00 0.00 H -HETATM 81 H13S MY C 1 -0.474 -6.876 -3.737 1.00 0.00 H -HETATM 82 C112 MY C 1 -1.620 -5.157 -2.992 1.00 0.00 C -HETATM 83 H12R MY C 1 -2.166 -5.028 -3.928 1.00 0.00 H -HETATM 84 H12S MY C 1 -1.487 -4.191 -2.575 1.00 0.00 H -HETATM 85 C111 MY C 1 -2.463 -5.970 -1.990 1.00 0.00 C -HETATM 86 H11R MY C 1 -1.889 -6.148 -1.070 1.00 0.00 H -HETATM 87 H11S MY C 1 -2.744 -6.858 -2.541 1.00 0.00 H -HETATM 88 C110 MY C 1 -3.764 -5.106 -1.461 1.00 0.00 C -HETATM 89 H10R MY C 1 -4.615 -5.237 -2.185 1.00 0.00 H -HETATM 90 H10S MY C 1 -3.471 -4.029 -1.428 1.00 0.00 H -HETATM 91 C19 MY C 1 -4.366 -5.465 0.004 1.00 0.00 C -HETATM 92 H9R MY C 1 -3.670 -5.839 0.717 1.00 0.00 H -HETATM 93 H9S MY C 1 -5.063 -6.248 -0.154 1.00 0.00 H -HETATM 94 C18 MY C 1 -5.144 -4.333 0.658 1.00 0.00 C -HETATM 95 H8R MY C 1 -6.035 -4.646 1.174 1.00 0.00 H -HETATM 96 H8S MY C 1 -5.508 -3.719 -0.148 1.00 0.00 H -HETATM 97 C17 MY C 1 -4.328 -3.354 1.543 1.00 0.00 C -HETATM 98 H7R MY C 1 -3.924 -3.791 2.479 1.00 0.00 H -HETATM 99 H7S MY C 1 -4.994 -2.593 2.028 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.323 -2.538 0.735 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.042 -1.573 1.210 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.708 -2.350 -0.253 1.00 0.00 H -HETATM 103 C15 MY C 1 -1.968 -3.226 0.616 1.00 0.00 C -HETATM 104 H5R MY C 1 -1.450 -2.715 -0.135 1.00 0.00 H -HETATM 105 H5S MY C 1 -2.028 -4.261 0.310 1.00 0.00 H -HETATM 106 C14 MY C 1 -1.134 -3.249 1.918 1.00 0.00 C -HETATM 107 H4R MY C 1 -0.324 -3.986 1.936 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.747 -3.571 2.742 1.00 0.00 H -HETATM 109 C13 MY C 1 -0.472 -1.941 2.401 1.00 0.00 C -HETATM 110 H3R MY C 1 -1.236 -1.192 2.503 1.00 0.00 H -HETATM 111 H3S MY C 1 0.214 -1.538 1.626 1.00 0.00 H -HETATM 112 C12 MY C 1 0.166 -1.983 3.705 1.00 0.00 C -HETATM 113 H2R MY C 1 1.036 -2.603 3.606 1.00 0.00 H -HETATM 114 H2S MY C 1 -0.535 -2.515 4.379 1.00 0.00 H +HETATM 75 H14T MY C 1 -3.131 -7.660 0.913 1.00 0.00 H +HETATM 76 C114 MY C 1 -3.023 -6.771 0.237 1.00 0.00 C +HETATM 77 H14R MY C 1 -2.187 -6.119 0.532 1.00 0.00 H +HETATM 78 H14S MY C 1 -3.955 -6.236 0.309 1.00 0.00 H +HETATM 79 C113 MY C 1 -2.877 -7.161 -1.152 1.00 0.00 C +HETATM 80 H13R MY C 1 -3.634 -7.876 -1.444 1.00 0.00 H +HETATM 81 H13S MY C 1 -1.943 -7.690 -1.146 1.00 0.00 H +HETATM 82 C112 MY C 1 -3.051 -6.020 -2.161 1.00 0.00 C +HETATM 83 H12R MY C 1 -4.008 -5.556 -1.993 1.00 0.00 H +HETATM 84 H12S MY C 1 -2.976 -6.404 -3.116 1.00 0.00 H +HETATM 85 C111 MY C 1 -1.999 -4.979 -2.181 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.073 -5.508 -2.298 1.00 0.00 H +HETATM 87 H11S MY C 1 -1.975 -4.530 -1.146 1.00 0.00 H +HETATM 88 C110 MY C 1 -2.172 -3.882 -3.234 1.00 0.00 C +HETATM 89 H10R MY C 1 -2.177 -4.411 -4.162 1.00 0.00 H +HETATM 90 H10S MY C 1 -1.221 -3.309 -3.261 1.00 0.00 H +HETATM 91 C19 MY C 1 -3.493 -3.073 -3.044 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.355 -3.702 -3.314 1.00 0.00 H +HETATM 93 H9S MY C 1 -3.581 -2.299 -3.795 1.00 0.00 H +HETATM 94 C18 MY C 1 -3.790 -2.605 -1.599 1.00 0.00 C +HETATM 95 H8R MY C 1 -3.805 -3.451 -0.890 1.00 0.00 H +HETATM 96 H8S MY C 1 -4.776 -2.177 -1.637 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.829 -1.504 -1.174 1.00 0.00 C +HETATM 98 H7R MY C 1 -3.056 -0.702 -1.856 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.786 -1.819 -1.375 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.023 -1.034 0.284 1.00 0.00 C +HETATM 101 H6R MY C 1 -2.476 -0.119 0.443 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.520 -1.752 0.947 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.454 -0.816 0.705 1.00 0.00 C +HETATM 104 H5R MY C 1 -5.063 -0.878 -0.197 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.696 0.143 1.120 1.00 0.00 H +HETATM 106 C14 MY C 1 -4.960 -1.853 1.705 1.00 0.00 C +HETATM 107 H4R MY C 1 -4.436 -2.824 1.676 1.00 0.00 H +HETATM 108 H4S MY C 1 -5.971 -2.194 1.422 1.00 0.00 H +HETATM 109 C13 MY C 1 -4.870 -1.487 3.199 1.00 0.00 C +HETATM 110 H3R MY C 1 -5.250 -2.326 3.834 1.00 0.00 H +HETATM 111 H3S MY C 1 -5.561 -0.746 3.384 1.00 0.00 H +HETATM 112 C12 MY C 1 -3.518 -1.022 3.752 1.00 0.00 C +HETATM 113 H2R MY C 1 -3.485 -1.369 4.786 1.00 0.00 H +HETATM 114 H2S MY C 1 -2.632 -1.397 3.317 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -0.935 -0.753 -5.214 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.765 -0.517 -5.855 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.097 -0.964 -5.950 1.00 0.00 H -HETATM 119 H16T PA D 1 -0.615 0.137 -4.705 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.320 -1.901 -4.238 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.460 -2.880 -4.743 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.418 -2.003 -3.608 1.00 0.00 H -HETATM 123 C114 PA D 1 -2.527 -1.413 -3.359 1.00 0.00 C -HETATM 124 H14R PA D 1 -2.324 -1.806 -2.359 1.00 0.00 H -HETATM 125 H14S PA D 1 -2.606 -0.331 -3.380 1.00 0.00 H -HETATM 126 C113 PA D 1 -3.848 -1.962 -3.890 1.00 0.00 C -HETATM 127 H13R PA D 1 -3.870 -2.983 -3.483 1.00 0.00 H -HETATM 128 H13S PA D 1 -3.901 -2.154 -4.989 1.00 0.00 H -HETATM 129 C112 PA D 1 -5.150 -1.331 -3.348 1.00 0.00 C -HETATM 130 H12R PA D 1 -6.032 -1.773 -3.799 1.00 0.00 H -HETATM 131 H12S PA D 1 -5.172 -1.563 -2.268 1.00 0.00 H -HETATM 132 C111 PA D 1 -5.307 0.265 -3.641 1.00 0.00 C -HETATM 133 H11R PA D 1 -4.475 0.825 -3.347 1.00 0.00 H -HETATM 134 H11S PA D 1 -6.073 0.612 -3.032 1.00 0.00 H -HETATM 135 C110 PA D 1 -5.532 0.586 -5.101 1.00 0.00 C -HETATM 136 H10R PA D 1 -4.964 -0.045 -5.741 1.00 0.00 H -HETATM 137 H10S PA D 1 -6.605 0.332 -5.201 1.00 0.00 H -HETATM 138 C19 PA D 1 -5.298 2.104 -5.445 1.00 0.00 C -HETATM 139 H9R PA D 1 -5.505 2.786 -4.610 1.00 0.00 H -HETATM 140 H9S PA D 1 -6.015 2.368 -6.196 1.00 0.00 H -HETATM 141 C18 PA D 1 -3.873 2.467 -5.890 1.00 0.00 C -HETATM 142 H8R PA D 1 -3.957 3.470 -6.225 1.00 0.00 H -HETATM 143 H8S PA D 1 -3.545 1.847 -6.685 1.00 0.00 H -HETATM 144 C17 PA D 1 -2.902 2.409 -4.693 1.00 0.00 C -HETATM 145 H7R PA D 1 -2.684 1.335 -4.531 1.00 0.00 H -HETATM 146 H7S PA D 1 -3.397 2.747 -3.714 1.00 0.00 H -HETATM 147 C16 PA D 1 -1.563 3.184 -4.830 1.00 0.00 C -HETATM 148 H6R PA D 1 -0.948 2.957 -3.941 1.00 0.00 H -HETATM 149 H6S PA D 1 -1.713 4.292 -4.648 1.00 0.00 H -HETATM 150 C15 PA D 1 -0.712 2.828 -6.087 1.00 0.00 C -HETATM 151 H5R PA D 1 -1.022 3.346 -6.976 1.00 0.00 H -HETATM 152 H5S PA D 1 -0.704 1.755 -6.336 1.00 0.00 H -HETATM 153 C14 PA D 1 0.761 3.219 -5.937 1.00 0.00 C -HETATM 154 H4R PA D 1 0.805 4.174 -5.485 1.00 0.00 H -HETATM 155 H4S PA D 1 1.194 3.322 -6.913 1.00 0.00 H -HETATM 156 C13 PA D 1 1.591 2.272 -5.136 1.00 0.00 C -HETATM 157 H3R PA D 1 1.174 2.019 -4.171 1.00 0.00 H -HETATM 158 H3S PA D 1 1.521 1.296 -5.629 1.00 0.00 H -HETATM 159 C12 PA D 1 3.040 2.711 -5.028 1.00 0.00 C -HETATM 160 H2R PA D 1 3.165 3.719 -4.590 1.00 0.00 H -HETATM 161 H2S PA D 1 3.438 2.760 -6.025 1.00 0.00 H +HETATM 116 C116 PA D 1 6.570 -3.145 -0.625 1.00 0.00 C +HETATM 117 H16R PA D 1 6.006 -3.899 -1.093 1.00 0.00 H +HETATM 118 H16S PA D 1 7.420 -3.747 -0.275 1.00 0.00 H +HETATM 119 H16T PA D 1 6.907 -2.480 -1.441 1.00 0.00 H +HETATM 120 C115 PA D 1 5.701 -2.467 0.429 1.00 0.00 C +HETATM 121 H15R PA D 1 4.788 -2.014 -0.011 1.00 0.00 H +HETATM 122 H15S PA D 1 6.183 -1.613 0.876 1.00 0.00 H +HETATM 123 C114 PA D 1 5.254 -3.477 1.501 1.00 0.00 C +HETATM 124 H14R PA D 1 6.191 -3.921 1.843 1.00 0.00 H +HETATM 125 H14S PA D 1 4.690 -4.341 1.091 1.00 0.00 H +HETATM 126 C113 PA D 1 4.457 -2.832 2.627 1.00 0.00 C +HETATM 127 H13R PA D 1 3.545 -2.375 2.302 1.00 0.00 H +HETATM 128 H13S PA D 1 4.979 -1.975 3.011 1.00 0.00 H +HETATM 129 C112 PA D 1 4.189 -3.792 3.746 1.00 0.00 C +HETATM 130 H12R PA D 1 4.019 -4.787 3.298 1.00 0.00 H +HETATM 131 H12S PA D 1 5.108 -3.917 4.310 1.00 0.00 H +HETATM 132 C111 PA D 1 2.948 -3.455 4.633 1.00 0.00 C +HETATM 133 H11R PA D 1 2.923 -2.421 4.740 1.00 0.00 H +HETATM 134 H11S PA D 1 3.131 -3.899 5.598 1.00 0.00 H +HETATM 135 C110 PA D 1 1.562 -3.980 4.223 1.00 0.00 C +HETATM 136 H10R PA D 1 0.919 -3.991 5.042 1.00 0.00 H +HETATM 137 H10S PA D 1 1.622 -4.986 3.806 1.00 0.00 H +HETATM 138 C19 PA D 1 0.828 -3.138 3.225 1.00 0.00 C +HETATM 139 H9R PA D 1 1.475 -2.842 2.388 1.00 0.00 H +HETATM 140 H9S PA D 1 0.559 -2.176 3.689 1.00 0.00 H +HETATM 141 C18 PA D 1 -0.451 -3.732 2.655 1.00 0.00 C +HETATM 142 H8R PA D 1 -1.325 -3.215 3.054 1.00 0.00 H +HETATM 143 H8S PA D 1 -0.674 -4.740 2.980 1.00 0.00 H +HETATM 144 C17 PA D 1 -0.505 -3.667 1.140 1.00 0.00 C +HETATM 145 H7R PA D 1 -0.358 -2.629 0.790 1.00 0.00 H +HETATM 146 H7S PA D 1 -1.434 -4.024 0.776 1.00 0.00 H +HETATM 147 C16 PA D 1 0.621 -4.458 0.514 1.00 0.00 C +HETATM 148 H6R PA D 1 0.186 -5.437 0.333 1.00 0.00 H +HETATM 149 H6S PA D 1 1.517 -4.568 1.162 1.00 0.00 H +HETATM 150 C15 PA D 1 1.042 -3.852 -0.875 1.00 0.00 C +HETATM 151 H5R PA D 1 0.204 -3.313 -1.370 1.00 0.00 H +HETATM 152 H5S PA D 1 1.287 -4.623 -1.618 1.00 0.00 H +HETATM 153 C14 PA D 1 2.285 -2.930 -0.824 1.00 0.00 C +HETATM 154 H4R PA D 1 3.188 -3.553 -0.823 1.00 0.00 H +HETATM 155 H4S PA D 1 2.266 -2.130 -0.049 1.00 0.00 H +HETATM 156 C13 PA D 1 2.380 -2.037 -2.098 1.00 0.00 C +HETATM 157 H3R PA D 1 1.378 -1.661 -2.276 1.00 0.00 H +HETATM 158 H3S PA D 1 2.989 -1.190 -1.735 1.00 0.00 H +HETATM 159 C12 PA D 1 3.001 -2.624 -3.322 1.00 0.00 C +HETATM 160 H2R PA D 1 4.067 -2.708 -3.181 1.00 0.00 H +HETATM 161 H2S PA D 1 2.668 -3.572 -3.646 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.855 1.764 -4.149 1.00 0.00 C -HETATM 164 O12 PE E 1 4.277 2.210 -3.115 1.00 0.00 O -HETATM 165 O11 PE E 1 4.014 0.575 -4.772 1.00 0.00 O -HETATM 166 C1 PE E 1 4.631 -0.553 -4.045 1.00 0.00 C -HETATM 167 HR PE E 1 5.588 -0.565 -4.378 1.00 0.00 H -HETATM 168 HS PE E 1 4.596 -0.400 -2.943 1.00 0.00 H -HETATM 169 C2 PE E 1 3.928 -1.960 -4.396 1.00 0.00 C -HETATM 170 HX PE E 1 4.243 -2.313 -5.414 1.00 0.00 H -HETATM 171 C3 PE E 1 2.411 -1.893 -4.250 1.00 0.00 C -HETATM 172 HA PE E 1 2.054 -2.642 -4.926 1.00 0.00 H -HETATM 173 HB PE E 1 2.029 -0.936 -4.627 1.00 0.00 H -HETATM 174 O31 PE E 1 1.985 -2.089 -2.915 1.00 0.00 O -HETATM 175 P31 PE E 1 1.817 -0.976 -1.770 1.00 0.00 P -HETATM 176 O32 PE E 1 3.244 -0.993 -0.981 1.00 0.00 O -HETATM 177 C31 PE E 1 3.792 0.136 -0.479 1.00 0.00 C -HETATM 178 H1A PE E 1 4.106 0.843 -1.240 1.00 0.00 H -HETATM 179 H1B PE E 1 4.578 -0.115 0.202 1.00 0.00 H -HETATM 180 C32 PE E 1 2.826 1.037 0.261 1.00 0.00 C -HETATM 181 H2A PE E 1 3.425 1.792 0.842 1.00 0.00 H -HETATM 182 H2B PE E 1 2.220 1.610 -0.457 1.00 0.00 H -HETATM 183 N31 PE E 1 1.799 0.337 1.103 1.00 0.00 N -HETATM 184 HN1A PE E 1 2.219 -0.028 1.997 1.00 0.00 H -HETATM 185 HN1B PE E 1 0.942 0.933 1.248 1.00 0.00 H -HETATM 186 HN1C PE E 1 1.422 -0.499 0.576 1.00 0.00 H -HETATM 187 O33 PE E 1 0.903 -1.491 -0.731 1.00 0.00 O -HETATM 188 O34 PE E 1 1.602 0.340 -2.349 1.00 0.00 O -HETATM 189 O21 PE E 1 4.344 -2.977 -3.432 1.00 0.00 O -HETATM 190 C21 PE E 1 4.035 -4.294 -3.737 1.00 0.00 C -HETATM 191 O22 PE E 1 3.874 -4.741 -4.854 1.00 0.00 O +HETATM 163 C11 PE E 1 2.783 -1.623 -4.418 1.00 0.00 C +HETATM 164 O12 PE E 1 3.222 -0.475 -4.403 1.00 0.00 O +HETATM 165 O11 PE E 1 2.018 -2.048 -5.447 1.00 0.00 O +HETATM 166 C1 PE E 1 1.519 -1.092 -6.311 1.00 0.00 C +HETATM 167 HR PE E 1 1.114 -1.567 -7.179 1.00 0.00 H +HETATM 168 HS PE E 1 2.338 -0.521 -6.719 1.00 0.00 H +HETATM 169 C2 PE E 1 0.523 -0.196 -5.593 1.00 0.00 C +HETATM 170 HX PE E 1 1.047 0.314 -4.719 1.00 0.00 H +HETATM 171 C3 PE E 1 -0.752 -1.029 -5.196 1.00 0.00 C +HETATM 172 HA PE E 1 -0.387 -1.935 -4.660 1.00 0.00 H +HETATM 173 HB PE E 1 -1.200 -1.401 -6.063 1.00 0.00 H +HETATM 174 O31 PE E 1 -1.658 -0.327 -4.369 1.00 0.00 O +HETATM 175 P31 PE E 1 -2.961 0.326 -5.008 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.516 1.860 -5.362 1.00 0.00 O +HETATM 177 C31 PE E 1 -3.088 2.545 -6.451 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.698 2.062 -7.393 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.673 3.586 -6.517 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.665 2.665 -6.511 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.869 3.581 -5.927 1.00 0.00 H +HETATM 182 H2B PE E 1 -4.963 2.871 -7.551 1.00 0.00 H +HETATM 183 N31 PE E 1 -5.436 1.393 -6.126 1.00 0.00 N +HETATM 184 HN1A PE E 1 -5.172 1.239 -5.120 1.00 0.00 H +HETATM 185 HN1B PE E 1 -6.444 1.475 -6.233 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.985 0.540 -6.606 1.00 0.00 H +HETATM 187 O33 PE E 1 -4.105 0.433 -4.099 1.00 0.00 O +HETATM 188 O34 PE E 1 -3.257 -0.266 -6.352 1.00 0.00 O +HETATM 189 O21 PE E 1 0.104 0.878 -6.456 1.00 0.00 O +HETATM 190 C21 PE E 1 0.986 1.794 -6.821 1.00 0.00 C +HETATM 191 O22 PE E 1 1.952 1.606 -7.509 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 3.298 -1.599 6.724 1.00 0.00 C -HETATM 194 H18R ST F 1 4.304 -1.604 6.244 1.00 0.00 H -HETATM 195 H18S ST F 1 2.652 -2.154 6.048 1.00 0.00 H -HETATM 196 H18T ST F 1 3.338 -2.080 7.722 1.00 0.00 H -HETATM 197 C117 ST F 1 2.674 -0.263 6.725 1.00 0.00 C -HETATM 198 H17R ST F 1 1.592 -0.389 7.013 1.00 0.00 H -HETATM 199 H17S ST F 1 2.658 0.061 5.651 1.00 0.00 H -HETATM 200 C116 ST F 1 3.294 0.841 7.569 1.00 0.00 C -HETATM 201 H16R ST F 1 4.378 0.987 7.534 1.00 0.00 H -HETATM 202 H16S ST F 1 2.939 0.563 8.537 1.00 0.00 H -HETATM 203 C115 ST F 1 2.695 2.191 7.185 1.00 0.00 C -HETATM 204 H15R ST F 1 3.075 2.936 7.894 1.00 0.00 H -HETATM 205 H15S ST F 1 1.652 2.086 7.382 1.00 0.00 H -HETATM 206 C114 ST F 1 3.036 2.634 5.737 1.00 0.00 C -HETATM 207 H14R ST F 1 2.395 3.489 5.500 1.00 0.00 H -HETATM 208 H14S ST F 1 2.812 1.927 5.022 1.00 0.00 H -HETATM 209 C113 ST F 1 4.529 3.017 5.545 1.00 0.00 C -HETATM 210 H13R ST F 1 5.195 2.358 6.020 1.00 0.00 H -HETATM 211 H13S ST F 1 4.683 3.988 6.058 1.00 0.00 H -HETATM 212 C112 ST F 1 4.817 3.200 4.061 1.00 0.00 C -HETATM 213 H12R ST F 1 5.486 4.058 3.988 1.00 0.00 H -HETATM 214 H12S ST F 1 3.857 3.491 3.555 1.00 0.00 H -HETATM 215 C111 ST F 1 5.571 2.012 3.409 1.00 0.00 C -HETATM 216 H11R ST F 1 6.540 1.870 3.909 1.00 0.00 H -HETATM 217 H11S ST F 1 5.811 2.301 2.360 1.00 0.00 H -HETATM 218 C110 ST F 1 4.771 0.714 3.390 1.00 0.00 C -HETATM 219 H10R ST F 1 4.515 0.415 4.382 1.00 0.00 H -HETATM 220 H10S ST F 1 3.873 0.918 2.870 1.00 0.00 H -HETATM 221 C19 ST F 1 5.588 -0.457 2.796 1.00 0.00 C -HETATM 222 H9R ST F 1 6.504 -0.647 3.430 1.00 0.00 H -HETATM 223 H9S ST F 1 5.911 -0.261 1.800 1.00 0.00 H -HETATM 224 C18 ST F 1 4.697 -1.697 2.700 1.00 0.00 C -HETATM 225 H8R ST F 1 4.200 -1.891 3.699 1.00 0.00 H -HETATM 226 H8S ST F 1 3.841 -1.250 2.105 1.00 0.00 H -HETATM 227 C17 ST F 1 5.294 -3.013 2.138 1.00 0.00 C -HETATM 228 H7R ST F 1 5.830 -3.522 2.894 1.00 0.00 H -HETATM 229 H7S ST F 1 4.456 -3.668 2.012 1.00 0.00 H -HETATM 230 C16 ST F 1 6.074 -2.803 0.765 1.00 0.00 C -HETATM 231 H6R ST F 1 6.943 -2.203 0.993 1.00 0.00 H -HETATM 232 H6S ST F 1 5.474 -2.254 -0.007 1.00 0.00 H -HETATM 233 C15 ST F 1 6.668 -4.117 0.142 1.00 0.00 C -HETATM 234 H5R ST F 1 7.758 -4.009 -0.055 1.00 0.00 H -HETATM 235 H5S ST F 1 6.524 -4.948 0.871 1.00 0.00 H -HETATM 236 C14 ST F 1 6.021 -4.388 -1.267 1.00 0.00 C -HETATM 237 H4R ST F 1 6.470 -5.197 -1.794 1.00 0.00 H -HETATM 238 H4S ST F 1 6.130 -3.619 -1.943 1.00 0.00 H -HETATM 239 C13 ST F 1 4.506 -4.650 -1.199 1.00 0.00 C -HETATM 240 H3R ST F 1 3.985 -3.846 -0.731 1.00 0.00 H -HETATM 241 H3S ST F 1 4.292 -5.513 -0.584 1.00 0.00 H -HETATM 242 C12 ST F 1 3.818 -5.106 -2.489 1.00 0.00 C -HETATM 243 H2R ST F 1 4.171 -6.136 -2.655 1.00 0.00 H -HETATM 244 H2S ST F 1 2.736 -5.238 -2.354 1.00 0.00 H +HETATM 193 C118 ST F 1 6.578 -0.205 -2.899 1.00 0.00 C +HETATM 194 H18R ST F 1 5.754 -0.776 -2.539 1.00 0.00 H +HETATM 195 H18S ST F 1 7.381 -0.353 -2.154 1.00 0.00 H +HETATM 196 H18T ST F 1 6.909 -0.612 -3.836 1.00 0.00 H +HETATM 197 C117 ST F 1 6.241 1.235 -2.895 1.00 0.00 C +HETATM 198 H17R ST F 1 7.116 1.858 -2.981 1.00 0.00 H +HETATM 199 H17S ST F 1 5.583 1.539 -3.730 1.00 0.00 H +HETATM 200 C116 ST F 1 5.473 1.771 -1.652 1.00 0.00 C +HETATM 201 H16R ST F 1 4.389 1.668 -1.763 1.00 0.00 H +HETATM 202 H16S ST F 1 5.761 2.820 -1.463 1.00 0.00 H +HETATM 203 C115 ST F 1 5.754 1.138 -0.308 1.00 0.00 C +HETATM 204 H15R ST F 1 6.797 1.232 -0.049 1.00 0.00 H +HETATM 205 H15S ST F 1 5.535 0.073 -0.440 1.00 0.00 H +HETATM 206 C114 ST F 1 4.904 1.802 0.806 1.00 0.00 C +HETATM 207 H14R ST F 1 5.192 2.850 1.073 1.00 0.00 H +HETATM 208 H14S ST F 1 3.897 1.809 0.416 1.00 0.00 H +HETATM 209 C113 ST F 1 4.886 0.952 2.083 1.00 0.00 C +HETATM 210 H13R ST F 1 5.857 1.047 2.529 1.00 0.00 H +HETATM 211 H13S ST F 1 4.846 -0.058 1.784 1.00 0.00 H +HETATM 212 C112 ST F 1 3.791 1.219 3.125 1.00 0.00 C +HETATM 213 H12R ST F 1 3.936 2.167 3.614 1.00 0.00 H +HETATM 214 H12S ST F 1 3.851 0.479 3.911 1.00 0.00 H +HETATM 215 C111 ST F 1 2.288 1.447 2.620 1.00 0.00 C +HETATM 216 H11R ST F 1 2.273 2.164 1.828 1.00 0.00 H +HETATM 217 H11S ST F 1 1.708 1.830 3.450 1.00 0.00 H +HETATM 218 C110 ST F 1 1.620 0.133 2.248 1.00 0.00 C +HETATM 219 H10R ST F 1 1.401 -0.383 3.177 1.00 0.00 H +HETATM 220 H10S ST F 1 2.198 -0.498 1.635 1.00 0.00 H +HETATM 221 C19 ST F 1 0.228 0.229 1.544 1.00 0.00 C +HETATM 222 H9R ST F 1 -0.193 1.205 1.891 1.00 0.00 H +HETATM 223 H9S ST F 1 -0.493 -0.554 1.923 1.00 0.00 H +HETATM 224 C18 ST F 1 0.279 0.317 -0.013 1.00 0.00 C +HETATM 225 H8R ST F 1 -0.735 0.496 -0.275 1.00 0.00 H +HETATM 226 H8S ST F 1 0.591 -0.664 -0.480 1.00 0.00 H +HETATM 227 C17 ST F 1 1.119 1.384 -0.574 1.00 0.00 C +HETATM 228 H7R ST F 1 0.851 2.298 -0.032 1.00 0.00 H +HETATM 229 H7S ST F 1 2.156 1.130 -0.328 1.00 0.00 H +HETATM 230 C16 ST F 1 0.977 1.658 -2.134 1.00 0.00 C +HETATM 231 H6R ST F 1 1.337 0.760 -2.606 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.042 1.676 -2.371 1.00 0.00 H +HETATM 233 C15 ST F 1 1.808 2.878 -2.567 1.00 0.00 C +HETATM 234 H5R ST F 1 2.774 2.839 -2.167 1.00 0.00 H +HETATM 235 H5S ST F 1 1.335 3.760 -2.180 1.00 0.00 H +HETATM 236 C14 ST F 1 1.986 3.055 -4.083 1.00 0.00 C +HETATM 237 H4R ST F 1 2.550 3.969 -4.176 1.00 0.00 H +HETATM 238 H4S ST F 1 2.569 2.247 -4.538 1.00 0.00 H +HETATM 239 C13 ST F 1 0.670 3.281 -4.820 1.00 0.00 C +HETATM 240 H3R ST F 1 0.410 4.282 -4.417 1.00 0.00 H +HETATM 241 H3S ST F 1 0.008 2.619 -4.401 1.00 0.00 H +HETATM 242 C12 ST F 1 0.674 3.205 -6.322 1.00 0.00 C +HETATM 243 H2R ST F 1 1.310 4.020 -6.815 1.00 0.00 H +HETATM 244 H2S ST F 1 -0.342 3.537 -6.738 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 2 -HETATM 1 H12T LAL A 1 -0.443 0.491 -0.230 1.00 0.00 H -HETATM 2 C112 LAL A 1 -1.459 0.296 -0.174 1.00 0.00 C -HETATM 3 H12R LAL A 1 -1.526 0.088 0.911 1.00 0.00 H -HETATM 4 H12S LAL A 1 -1.714 -0.597 -0.719 1.00 0.00 H -HETATM 5 C111 LAL A 1 -2.350 1.421 -0.621 1.00 0.00 C -HETATM 6 H11R LAL A 1 -2.201 1.452 -1.713 1.00 0.00 H -HETATM 7 H11S LAL A 1 -2.032 2.329 -0.148 1.00 0.00 H -HETATM 8 C110 LAL A 1 -3.811 1.117 -0.424 1.00 0.00 C -HETATM 9 H10R LAL A 1 -4.056 0.760 0.604 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.068 0.199 -1.025 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.673 2.295 -0.737 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.603 1.921 -1.191 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.277 2.926 -1.602 1.00 0.00 H -HETATM 14 C18 LAL A 1 -5.218 3.071 0.453 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.817 2.414 1.087 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.916 3.826 -0.020 1.00 0.00 H -HETATM 17 C17 LAL A 1 -4.221 3.866 1.278 1.00 0.00 C -HETATM 18 H7R LAL A 1 -4.864 4.538 1.848 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.598 4.565 0.715 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.399 3.040 2.224 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.746 3.752 2.665 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.747 2.352 1.679 1.00 0.00 H -HETATM 23 C15 LAL A 1 -4.176 2.189 3.289 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.466 1.439 3.668 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.970 1.585 2.780 1.00 0.00 H -HETATM 26 C14 LAL A 1 -4.884 3.033 4.301 1.00 0.00 C -HETATM 27 H4R LAL A 1 -4.146 3.621 4.829 1.00 0.00 H -HETATM 28 H4S LAL A 1 -5.497 3.835 3.859 1.00 0.00 H -HETATM 29 C13 LAL A 1 -5.765 2.202 5.207 1.00 0.00 C -HETATM 30 H3R LAL A 1 -6.282 2.921 5.841 1.00 0.00 H -HETATM 31 H3S LAL A 1 -6.541 1.704 4.609 1.00 0.00 H -HETATM 32 C12 LAL A 1 -5.005 1.172 5.959 1.00 0.00 C -HETATM 33 H2R LAL A 1 -5.677 0.720 6.717 1.00 0.00 H -HETATM 34 H2S LAL A 1 -4.505 0.411 5.297 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.851 6.476 0.504 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.727 6.436 0.543 1.00 0.00 C +HETATM 3 H12R LAL A 1 2.441 6.763 -0.478 1.00 0.00 H +HETATM 4 H12S LAL A 1 2.519 7.320 1.126 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.356 5.047 1.044 1.00 0.00 C +HETATM 6 H11R LAL A 1 2.956 4.704 1.847 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.330 4.329 0.194 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.011 5.005 1.723 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.134 5.505 2.732 1.00 0.00 H +HETATM 10 H10S LAL A 1 0.751 3.932 1.888 1.00 0.00 H +HETATM 11 C19 LAL A 1 -0.141 5.685 1.021 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.030 6.766 1.061 1.00 0.00 H +HETATM 13 H9S LAL A 1 -1.067 5.505 1.615 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.362 5.323 -0.456 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.222 4.232 -0.548 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.367 5.811 -1.100 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.791 5.579 -0.832 1.00 0.00 C +HETATM 18 H7R LAL A 1 -2.067 6.521 -0.539 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.464 4.880 -0.285 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.995 5.254 -2.289 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.536 4.239 -2.528 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.361 5.946 -2.874 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.482 5.349 -2.738 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.579 5.101 -3.822 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.791 6.399 -2.711 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.570 4.555 -2.033 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.498 4.777 -0.976 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.574 4.956 -2.427 1.00 0.00 H +HETATM 29 C13 LAL A 1 -4.511 3.050 -2.397 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.659 2.903 -3.041 1.00 0.00 H +HETATM 31 H3S LAL A 1 -5.360 2.768 -2.969 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.421 2.126 -1.226 1.00 0.00 C +HETATM 33 H2R LAL A 1 -4.276 1.173 -1.681 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.298 2.083 -0.597 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.764 1.714 6.642 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.863 2.498 7.589 1.00 0.00 O -HETATM 38 O11 PC B 1 -2.661 1.272 6.025 1.00 0.00 O -HETATM 39 C1 PC B 1 -1.400 1.652 6.550 1.00 0.00 C -HETATM 40 HR PC B 1 -1.445 2.704 6.764 1.00 0.00 H -HETATM 41 HS PC B 1 -1.097 1.045 7.486 1.00 0.00 H -HETATM 42 C2 PC B 1 -0.419 1.454 5.376 1.00 0.00 C -HETATM 43 HX PC B 1 0.542 1.697 5.749 1.00 0.00 H -HETATM 44 C3 PC B 1 -0.737 2.420 4.238 1.00 0.00 C -HETATM 45 HA PC B 1 -1.383 3.230 4.540 1.00 0.00 H -HETATM 46 HB PC B 1 -1.093 1.816 3.394 1.00 0.00 H -HETATM 47 O31 PC B 1 0.507 2.981 3.856 1.00 0.00 O -HETATM 48 P31 PC B 1 0.734 3.400 2.294 1.00 0.00 P -HETATM 49 O32 PC B 1 -0.029 4.757 2.049 1.00 0.00 O -HETATM 50 C31 PC B 1 0.295 5.494 0.939 1.00 0.00 C -HETATM 51 H1A PC B 1 1.339 5.783 0.935 1.00 0.00 H -HETATM 52 H1B PC B 1 -0.071 6.472 1.043 1.00 0.00 H -HETATM 53 C32 PC B 1 -0.172 4.828 -0.366 1.00 0.00 C -HETATM 54 H2A PC B 1 -0.767 5.599 -0.941 1.00 0.00 H -HETATM 55 H2B PC B 1 -0.798 3.971 -0.035 1.00 0.00 H -HETATM 56 N31 PC B 1 0.903 4.389 -1.317 1.00 0.00 N -HETATM 57 C33 PC B 1 0.561 2.956 -1.590 1.00 0.00 C -HETATM 58 H3A PC B 1 -0.496 2.906 -1.962 1.00 0.00 H -HETATM 59 H3B PC B 1 0.616 2.501 -0.601 1.00 0.00 H -HETATM 60 H3C PC B 1 1.391 2.469 -2.164 1.00 0.00 H -HETATM 61 C34 PC B 1 0.820 5.042 -2.637 1.00 0.00 C -HETATM 62 H4A PC B 1 1.102 6.021 -2.505 1.00 0.00 H -HETATM 63 H4B PC B 1 -0.194 4.924 -3.029 1.00 0.00 H -HETATM 64 H4C PC B 1 1.559 4.533 -3.380 1.00 0.00 H -HETATM 65 C35 PC B 1 2.307 4.344 -0.826 1.00 0.00 C -HETATM 66 H5A PC B 1 2.557 5.341 -0.689 1.00 0.00 H -HETATM 67 H5B PC B 1 2.985 3.774 -1.435 1.00 0.00 H -HETATM 68 H5C PC B 1 2.247 3.908 0.176 1.00 0.00 H -HETATM 69 O33 PC B 1 0.025 2.428 1.412 1.00 0.00 O -HETATM 70 O34 PC B 1 2.136 3.620 2.054 1.00 0.00 O -HETATM 71 O21 PC B 1 -0.443 0.057 5.034 1.00 0.00 O -HETATM 72 C21 PC B 1 0.375 -0.418 4.069 1.00 0.00 C -HETATM 73 O22 PC B 1 1.242 0.244 3.546 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.173 2.386 -0.368 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.076 2.301 -0.825 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.482 2.720 0.932 1.00 0.00 O +HETATM 39 C1 PC B 1 -2.453 3.006 1.899 1.00 0.00 C +HETATM 40 HR PC B 1 -2.597 4.036 2.050 1.00 0.00 H +HETATM 41 HS PC B 1 -1.457 2.731 1.598 1.00 0.00 H +HETATM 42 C2 PC B 1 -2.781 2.351 3.267 1.00 0.00 C +HETATM 43 HX PC B 1 -3.734 2.665 3.605 1.00 0.00 H +HETATM 44 C3 PC B 1 -1.621 2.786 4.167 1.00 0.00 C +HETATM 45 HA PC B 1 -1.808 3.866 4.375 1.00 0.00 H +HETATM 46 HB PC B 1 -0.759 2.696 3.536 1.00 0.00 H +HETATM 47 O31 PC B 1 -1.555 2.168 5.374 1.00 0.00 O +HETATM 48 P31 PC B 1 -0.291 1.240 5.794 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.771 0.762 7.166 1.00 0.00 O +HETATM 50 C31 PC B 1 -1.947 0.006 7.217 1.00 0.00 C +HETATM 51 H1A PC B 1 -2.397 -0.238 6.267 1.00 0.00 H +HETATM 52 H1B PC B 1 -2.768 0.569 7.700 1.00 0.00 H +HETATM 53 C32 PC B 1 -1.608 -1.234 7.993 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.481 -1.769 8.298 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.088 -0.950 8.859 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.771 -2.275 7.273 1.00 0.00 N +HETATM 57 C33 PC B 1 -1.358 -2.687 6.038 1.00 0.00 C +HETATM 58 H3A PC B 1 -1.375 -1.738 5.433 1.00 0.00 H +HETATM 59 H3B PC B 1 -2.407 -3.009 6.186 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.699 -3.383 5.501 1.00 0.00 H +HETATM 61 C34 PC B 1 0.624 -1.844 7.037 1.00 0.00 C +HETATM 62 H4A PC B 1 0.702 -1.411 6.056 1.00 0.00 H +HETATM 63 H4B PC B 1 1.335 -2.675 7.172 1.00 0.00 H +HETATM 64 H4C PC B 1 0.928 -1.156 7.792 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.732 -3.470 8.140 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.119 -3.221 9.024 1.00 0.00 H +HETATM 67 H5B PC B 1 -0.238 -4.276 7.620 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.730 -3.724 8.520 1.00 0.00 H +HETATM 69 O33 PC B 1 0.925 1.964 6.047 1.00 0.00 O +HETATM 70 O34 PC B 1 -0.300 0.000 4.948 1.00 0.00 O +HETATM 71 O21 PC B 1 -2.853 0.923 2.979 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.693 0.241 3.796 1.00 0.00 C +HETATM 73 O22 PC B 1 -4.358 0.701 4.685 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 1.053 -4.639 -3.731 1.00 0.00 H -HETATM 76 C114 MY C 1 0.508 -5.444 -4.125 1.00 0.00 C -HETATM 77 H14R MY C 1 1.242 -6.163 -4.418 1.00 0.00 H -HETATM 78 H14S MY C 1 0.079 -4.991 -5.107 1.00 0.00 H -HETATM 79 C113 MY C 1 -0.517 -6.082 -3.173 1.00 0.00 C -HETATM 80 H13R MY C 1 -0.006 -6.330 -2.227 1.00 0.00 H -HETATM 81 H13S MY C 1 -0.919 -7.055 -3.648 1.00 0.00 H -HETATM 82 C112 MY C 1 -1.738 -5.207 -2.818 1.00 0.00 C -HETATM 83 H12R MY C 1 -2.341 -5.017 -3.720 1.00 0.00 H -HETATM 84 H12S MY C 1 -1.308 -4.282 -2.416 1.00 0.00 H -HETATM 85 C111 MY C 1 -2.670 -5.976 -1.789 1.00 0.00 C -HETATM 86 H11R MY C 1 -2.106 -6.229 -0.881 1.00 0.00 H -HETATM 87 H11S MY C 1 -3.059 -6.838 -2.314 1.00 0.00 H -HETATM 88 C110 MY C 1 -3.943 -5.124 -1.405 1.00 0.00 C -HETATM 89 H10R MY C 1 -4.697 -5.312 -2.181 1.00 0.00 H -HETATM 90 H10S MY C 1 -3.663 -4.036 -1.383 1.00 0.00 H -HETATM 91 C19 MY C 1 -4.422 -5.410 0.012 1.00 0.00 C -HETATM 92 H9R MY C 1 -3.598 -5.670 0.674 1.00 0.00 H -HETATM 93 H9S MY C 1 -5.078 -6.278 -0.179 1.00 0.00 H -HETATM 94 C18 MY C 1 -5.150 -4.213 0.597 1.00 0.00 C -HETATM 95 H8R MY C 1 -5.987 -4.552 1.194 1.00 0.00 H -HETATM 96 H8S MY C 1 -5.666 -3.561 -0.136 1.00 0.00 H -HETATM 97 C17 MY C 1 -4.208 -3.392 1.424 1.00 0.00 C -HETATM 98 H7R MY C 1 -3.704 -3.928 2.247 1.00 0.00 H -HETATM 99 H7S MY C 1 -4.934 -2.694 1.956 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.199 -2.502 0.722 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.201 -1.507 1.231 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.676 -2.121 -0.195 1.00 0.00 H -HETATM 103 C15 MY C 1 -1.779 -3.088 0.607 1.00 0.00 C -HETATM 104 H5R MY C 1 -1.132 -2.546 -0.083 1.00 0.00 H -HETATM 105 H5S MY C 1 -1.868 -4.147 0.286 1.00 0.00 H -HETATM 106 C14 MY C 1 -1.089 -3.215 1.943 1.00 0.00 C -HETATM 107 H4R MY C 1 -0.155 -3.784 1.697 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.665 -3.833 2.643 1.00 0.00 H -HETATM 109 C13 MY C 1 -0.799 -1.936 2.594 1.00 0.00 C -HETATM 110 H3R MY C 1 -1.731 -1.363 2.796 1.00 0.00 H -HETATM 111 H3S MY C 1 -0.409 -1.269 1.760 1.00 0.00 H -HETATM 112 C12 MY C 1 0.149 -1.883 3.746 1.00 0.00 C -HETATM 113 H2R MY C 1 1.041 -2.524 3.665 1.00 0.00 H -HETATM 114 H2S MY C 1 -0.421 -2.272 4.628 1.00 0.00 H +HETATM 75 H14T MY C 1 -2.916 -7.615 0.843 1.00 0.00 H +HETATM 76 C114 MY C 1 -2.977 -6.757 0.145 1.00 0.00 C +HETATM 77 H14R MY C 1 -2.072 -6.136 0.246 1.00 0.00 H +HETATM 78 H14S MY C 1 -3.852 -6.187 0.381 1.00 0.00 H +HETATM 79 C113 MY C 1 -3.096 -7.273 -1.296 1.00 0.00 C +HETATM 80 H13R MY C 1 -3.991 -7.920 -1.420 1.00 0.00 H +HETATM 81 H13S MY C 1 -2.180 -7.838 -1.561 1.00 0.00 H +HETATM 82 C112 MY C 1 -3.101 -6.238 -2.352 1.00 0.00 C +HETATM 83 H12R MY C 1 -4.128 -5.740 -2.459 1.00 0.00 H +HETATM 84 H12S MY C 1 -2.885 -6.773 -3.240 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.018 -5.118 -2.237 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.056 -5.547 -2.251 1.00 0.00 H +HETATM 87 H11S MY C 1 -2.118 -4.737 -1.215 1.00 0.00 H +HETATM 88 C110 MY C 1 -2.181 -3.978 -3.241 1.00 0.00 C +HETATM 89 H10R MY C 1 -2.043 -4.411 -4.152 1.00 0.00 H +HETATM 90 H10S MY C 1 -1.321 -3.318 -3.188 1.00 0.00 H +HETATM 91 C19 MY C 1 -3.485 -3.154 -3.249 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.374 -3.764 -3.615 1.00 0.00 H +HETATM 93 H9S MY C 1 -3.478 -2.410 -4.086 1.00 0.00 H +HETATM 94 C18 MY C 1 -3.849 -2.477 -1.953 1.00 0.00 C +HETATM 95 H8R MY C 1 -4.064 -3.294 -1.278 1.00 0.00 H +HETATM 96 H8S MY C 1 -4.832 -2.000 -2.063 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.858 -1.432 -1.440 1.00 0.00 C +HETATM 98 H7R MY C 1 -3.000 -0.535 -2.009 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.823 -1.782 -1.700 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.013 -1.060 0.091 1.00 0.00 C +HETATM 101 H6R MY C 1 -2.418 -0.158 0.364 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.578 -1.898 0.697 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.473 -0.795 0.512 1.00 0.00 C +HETATM 104 H5R MY C 1 -5.179 -0.657 -0.248 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.540 0.158 0.995 1.00 0.00 H +HETATM 106 C14 MY C 1 -5.001 -1.971 1.390 1.00 0.00 C +HETATM 107 H4R MY C 1 -4.440 -2.854 1.046 1.00 0.00 H +HETATM 108 H4S MY C 1 -5.984 -2.341 1.101 1.00 0.00 H +HETATM 109 C13 MY C 1 -4.973 -1.669 2.899 1.00 0.00 C +HETATM 110 H3R MY C 1 -5.348 -2.593 3.494 1.00 0.00 H +HETATM 111 H3S MY C 1 -5.687 -0.933 3.137 1.00 0.00 H +HETATM 112 C12 MY C 1 -3.596 -1.215 3.505 1.00 0.00 C +HETATM 113 H2R MY C 1 -3.265 -1.728 4.374 1.00 0.00 H +HETATM 114 H2S MY C 1 -2.826 -1.298 2.782 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.080 -0.908 -5.183 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.889 -0.812 -5.854 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.186 -1.310 -5.768 1.00 0.00 H -HETATM 119 H16T PA D 1 -0.824 0.089 -4.753 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.405 -1.900 -4.209 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.624 -2.770 -4.853 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.567 -2.146 -3.586 1.00 0.00 H -HETATM 123 C114 PA D 1 -2.608 -1.508 -3.313 1.00 0.00 C -HETATM 124 H14R PA D 1 -2.575 -1.935 -2.357 1.00 0.00 H -HETATM 125 H14S PA D 1 -2.648 -0.439 -3.239 1.00 0.00 H -HETATM 126 C113 PA D 1 -3.963 -2.069 -3.862 1.00 0.00 C -HETATM 127 H13R PA D 1 -4.101 -3.146 -3.672 1.00 0.00 H -HETATM 128 H13S PA D 1 -3.986 -1.995 -4.966 1.00 0.00 H -HETATM 129 C112 PA D 1 -5.203 -1.362 -3.349 1.00 0.00 C -HETATM 130 H12R PA D 1 -6.029 -1.864 -3.845 1.00 0.00 H -HETATM 131 H12S PA D 1 -5.305 -1.447 -2.254 1.00 0.00 H -HETATM 132 C111 PA D 1 -5.292 0.093 -3.670 1.00 0.00 C -HETATM 133 H11R PA D 1 -4.564 0.637 -3.049 1.00 0.00 H -HETATM 134 H11S PA D 1 -6.255 0.474 -3.375 1.00 0.00 H -HETATM 135 C110 PA D 1 -5.287 0.493 -5.155 1.00 0.00 C -HETATM 136 H10R PA D 1 -4.396 0.116 -5.659 1.00 0.00 H -HETATM 137 H10S PA D 1 -6.111 -0.070 -5.619 1.00 0.00 H -HETATM 138 C19 PA D 1 -5.352 1.977 -5.411 1.00 0.00 C -HETATM 139 H9R PA D 1 -5.953 2.537 -4.647 1.00 0.00 H -HETATM 140 H9S PA D 1 -5.992 2.067 -6.296 1.00 0.00 H -HETATM 141 C18 PA D 1 -4.092 2.867 -5.555 1.00 0.00 C -HETATM 142 H8R PA D 1 -4.345 3.923 -5.359 1.00 0.00 H -HETATM 143 H8S PA D 1 -3.704 2.812 -6.557 1.00 0.00 H -HETATM 144 C17 PA D 1 -2.967 2.489 -4.544 1.00 0.00 C -HETATM 145 H7R PA D 1 -2.708 1.421 -4.682 1.00 0.00 H -HETATM 146 H7S PA D 1 -3.303 2.504 -3.487 1.00 0.00 H -HETATM 147 C16 PA D 1 -1.595 3.165 -4.623 1.00 0.00 C -HETATM 148 H6R PA D 1 -0.997 2.687 -3.855 1.00 0.00 H -HETATM 149 H6S PA D 1 -1.578 4.197 -4.293 1.00 0.00 H -HETATM 150 C15 PA D 1 -0.875 3.095 -5.940 1.00 0.00 C -HETATM 151 H5R PA D 1 -1.301 3.835 -6.631 1.00 0.00 H -HETATM 152 H5S PA D 1 -1.131 2.065 -6.296 1.00 0.00 H -HETATM 153 C14 PA D 1 0.690 3.267 -5.965 1.00 0.00 C -HETATM 154 H4R PA D 1 0.930 4.249 -5.693 1.00 0.00 H -HETATM 155 H4S PA D 1 1.041 3.219 -7.003 1.00 0.00 H -HETATM 156 C13 PA D 1 1.519 2.368 -5.102 1.00 0.00 C -HETATM 157 H3R PA D 1 1.016 2.201 -4.146 1.00 0.00 H -HETATM 158 H3S PA D 1 1.507 1.345 -5.462 1.00 0.00 H -HETATM 159 C12 PA D 1 2.920 2.797 -4.906 1.00 0.00 C -HETATM 160 H2R PA D 1 3.022 3.820 -4.550 1.00 0.00 H -HETATM 161 H2S PA D 1 3.415 2.773 -5.877 1.00 0.00 H +HETATM 116 C116 PA D 1 6.632 -3.757 -0.488 1.00 0.00 C +HETATM 117 H16R PA D 1 5.971 -4.523 -0.876 1.00 0.00 H +HETATM 118 H16S PA D 1 7.596 -4.186 -0.155 1.00 0.00 H +HETATM 119 H16T PA D 1 6.819 -3.103 -1.365 1.00 0.00 H +HETATM 120 C115 PA D 1 5.924 -2.903 0.572 1.00 0.00 C +HETATM 121 H15R PA D 1 5.064 -2.386 0.116 1.00 0.00 H +HETATM 122 H15S PA D 1 6.505 -2.050 0.865 1.00 0.00 H +HETATM 123 C114 PA D 1 5.431 -3.823 1.700 1.00 0.00 C +HETATM 124 H14R PA D 1 6.242 -4.163 2.311 1.00 0.00 H +HETATM 125 H14S PA D 1 4.900 -4.682 1.283 1.00 0.00 H +HETATM 126 C113 PA D 1 4.523 -3.047 2.643 1.00 0.00 C +HETATM 127 H13R PA D 1 3.539 -2.756 2.161 1.00 0.00 H +HETATM 128 H13S PA D 1 4.913 -1.990 2.825 1.00 0.00 H +HETATM 129 C112 PA D 1 4.339 -3.861 3.925 1.00 0.00 C +HETATM 130 H12R PA D 1 4.156 -4.899 3.612 1.00 0.00 H +HETATM 131 H12S PA D 1 5.316 -3.943 4.472 1.00 0.00 H +HETATM 132 C111 PA D 1 3.087 -3.577 4.723 1.00 0.00 C +HETATM 133 H11R PA D 1 3.076 -2.514 4.806 1.00 0.00 H +HETATM 134 H11S PA D 1 3.244 -4.027 5.727 1.00 0.00 H +HETATM 135 C110 PA D 1 1.753 -4.147 4.303 1.00 0.00 C +HETATM 136 H10R PA D 1 1.217 -4.097 5.190 1.00 0.00 H +HETATM 137 H10S PA D 1 1.880 -5.182 3.984 1.00 0.00 H +HETATM 138 C19 PA D 1 0.985 -3.379 3.240 1.00 0.00 C +HETATM 139 H9R PA D 1 1.637 -3.216 2.388 1.00 0.00 H +HETATM 140 H9S PA D 1 0.732 -2.391 3.607 1.00 0.00 H +HETATM 141 C18 PA D 1 -0.228 -4.019 2.645 1.00 0.00 C +HETATM 142 H8R PA D 1 -1.225 -3.677 3.076 1.00 0.00 H +HETATM 143 H8S PA D 1 -0.229 -5.048 3.061 1.00 0.00 H +HETATM 144 C17 PA D 1 -0.347 -3.890 1.144 1.00 0.00 C +HETATM 145 H7R PA D 1 -0.167 -2.813 0.952 1.00 0.00 H +HETATM 146 H7S PA D 1 -1.363 -4.118 0.897 1.00 0.00 H +HETATM 147 C16 PA D 1 0.686 -4.772 0.414 1.00 0.00 C +HETATM 148 H6R PA D 1 0.273 -5.764 0.155 1.00 0.00 H +HETATM 149 H6S PA D 1 1.547 -4.859 1.066 1.00 0.00 H +HETATM 150 C15 PA D 1 1.194 -4.195 -0.864 1.00 0.00 C +HETATM 151 H5R PA D 1 0.425 -3.789 -1.515 1.00 0.00 H +HETATM 152 H5S PA D 1 1.691 -4.975 -1.412 1.00 0.00 H +HETATM 153 C14 PA D 1 2.235 -3.123 -0.724 1.00 0.00 C +HETATM 154 H4R PA D 1 3.227 -3.602 -0.500 1.00 0.00 H +HETATM 155 H4S PA D 1 1.959 -2.554 0.197 1.00 0.00 H +HETATM 156 C13 PA D 1 2.265 -2.175 -1.942 1.00 0.00 C +HETATM 157 H3R PA D 1 1.306 -1.772 -2.179 1.00 0.00 H +HETATM 158 H3S PA D 1 2.896 -1.331 -1.650 1.00 0.00 H +HETATM 159 C12 PA D 1 2.893 -2.754 -3.141 1.00 0.00 C +HETATM 160 H2R PA D 1 3.920 -2.990 -2.924 1.00 0.00 H +HETATM 161 H2S PA D 1 2.387 -3.624 -3.462 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.618 1.778 -4.012 1.00 0.00 C -HETATM 164 O12 PE E 1 4.052 2.038 -2.884 1.00 0.00 O -HETATM 165 O11 PE E 1 3.770 0.585 -4.632 1.00 0.00 O -HETATM 166 C1 PE E 1 4.486 -0.529 -3.991 1.00 0.00 C -HETATM 167 HR PE E 1 5.510 -0.514 -4.377 1.00 0.00 H -HETATM 168 HS PE E 1 4.562 -0.421 -2.939 1.00 0.00 H -HETATM 169 C2 PE E 1 3.754 -1.864 -4.358 1.00 0.00 C -HETATM 170 HX PE E 1 4.063 -2.044 -5.391 1.00 0.00 H -HETATM 171 C3 PE E 1 2.234 -1.967 -4.300 1.00 0.00 C -HETATM 172 HA PE E 1 1.854 -2.729 -4.989 1.00 0.00 H -HETATM 173 HB PE E 1 1.792 -0.996 -4.516 1.00 0.00 H -HETATM 174 O31 PE E 1 1.793 -2.232 -2.954 1.00 0.00 O -HETATM 175 P31 PE E 1 1.721 -1.105 -1.789 1.00 0.00 P -HETATM 176 O32 PE E 1 3.170 -1.211 -1.071 1.00 0.00 O -HETATM 177 C31 PE E 1 3.845 -0.112 -0.390 1.00 0.00 C -HETATM 178 H1A PE E 1 4.411 0.430 -1.138 1.00 0.00 H -HETATM 179 H1B PE E 1 4.547 -0.520 0.231 1.00 0.00 H -HETATM 180 C32 PE E 1 2.898 0.923 0.195 1.00 0.00 C -HETATM 181 H2A PE E 1 3.409 1.731 0.733 1.00 0.00 H -HETATM 182 H2B PE E 1 2.275 1.311 -0.553 1.00 0.00 H -HETATM 183 N31 PE E 1 1.788 0.323 1.056 1.00 0.00 N -HETATM 184 HN1A PE E 1 2.066 -0.033 1.983 1.00 0.00 H -HETATM 185 HN1B PE E 1 1.063 1.043 1.252 1.00 0.00 H -HETATM 186 HN1C PE E 1 1.218 -0.382 0.525 1.00 0.00 H -HETATM 187 O33 PE E 1 0.735 -1.464 -0.770 1.00 0.00 O -HETATM 188 O34 PE E 1 1.664 0.279 -2.394 1.00 0.00 O -HETATM 189 O21 PE E 1 4.234 -2.871 -3.427 1.00 0.00 O -HETATM 190 C21 PE E 1 3.992 -4.103 -3.826 1.00 0.00 C -HETATM 191 O22 PE E 1 3.769 -4.398 -5.000 1.00 0.00 O +HETATM 163 C11 PE E 1 2.772 -1.727 -4.229 1.00 0.00 C +HETATM 164 O12 PE E 1 3.374 -0.678 -4.236 1.00 0.00 O +HETATM 165 O11 PE E 1 2.006 -2.079 -5.289 1.00 0.00 O +HETATM 166 C1 PE E 1 1.632 -1.040 -6.218 1.00 0.00 C +HETATM 167 HR PE E 1 1.225 -1.501 -7.130 1.00 0.00 H +HETATM 168 HS PE E 1 2.565 -0.479 -6.430 1.00 0.00 H +HETATM 169 C2 PE E 1 0.513 -0.149 -5.617 1.00 0.00 C +HETATM 170 HX PE E 1 0.942 0.195 -4.691 1.00 0.00 H +HETATM 171 C3 PE E 1 -0.706 -1.005 -5.191 1.00 0.00 C +HETATM 172 HA PE E 1 -0.257 -1.909 -4.692 1.00 0.00 H +HETATM 173 HB PE E 1 -1.148 -1.396 -6.094 1.00 0.00 H +HETATM 174 O31 PE E 1 -1.650 -0.308 -4.388 1.00 0.00 O +HETATM 175 P31 PE E 1 -2.922 0.293 -5.145 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.499 1.800 -5.423 1.00 0.00 O +HETATM 177 C31 PE E 1 -3.008 2.468 -6.516 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.720 1.882 -7.400 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.558 3.488 -6.524 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.473 2.729 -6.464 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.793 3.329 -5.559 1.00 0.00 H +HETATM 182 H2B PE E 1 -4.822 3.330 -7.372 1.00 0.00 H +HETATM 183 N31 PE E 1 -5.384 1.486 -6.292 1.00 0.00 N +HETATM 184 HN1A PE E 1 -5.241 1.219 -5.340 1.00 0.00 H +HETATM 185 HN1B PE E 1 -6.427 1.602 -6.552 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.920 0.718 -6.765 1.00 0.00 H +HETATM 187 O33 PE E 1 -4.186 0.340 -4.298 1.00 0.00 O +HETATM 188 O34 PE E 1 -3.112 -0.290 -6.502 1.00 0.00 O +HETATM 189 O21 PE E 1 0.099 0.960 -6.514 1.00 0.00 O +HETATM 190 C21 PE E 1 0.986 1.915 -6.833 1.00 0.00 C +HETATM 191 O22 PE E 1 2.033 1.740 -7.352 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 3.093 -1.791 7.085 1.00 0.00 C -HETATM 194 H18R ST F 1 4.155 -1.970 7.277 1.00 0.00 H -HETATM 195 H18S ST F 1 2.809 -2.514 6.379 1.00 0.00 H -HETATM 196 H18T ST F 1 2.614 -1.961 8.086 1.00 0.00 H -HETATM 197 C117 ST F 1 2.761 -0.312 6.619 1.00 0.00 C -HETATM 198 H17R ST F 1 1.679 -0.109 6.661 1.00 0.00 H -HETATM 199 H17S ST F 1 3.019 -0.190 5.553 1.00 0.00 H -HETATM 200 C116 ST F 1 3.373 0.823 7.486 1.00 0.00 C -HETATM 201 H16R ST F 1 4.441 0.776 7.326 1.00 0.00 H -HETATM 202 H16S ST F 1 3.163 0.656 8.507 1.00 0.00 H -HETATM 203 C115 ST F 1 2.910 2.213 7.158 1.00 0.00 C -HETATM 204 H15R ST F 1 3.233 2.966 7.841 1.00 0.00 H -HETATM 205 H15S ST F 1 1.866 2.180 7.201 1.00 0.00 H -HETATM 206 C114 ST F 1 3.316 2.603 5.808 1.00 0.00 C -HETATM 207 H14R ST F 1 2.772 3.548 5.431 1.00 0.00 H -HETATM 208 H14S ST F 1 2.933 1.810 5.181 1.00 0.00 H -HETATM 209 C113 ST F 1 4.818 2.838 5.653 1.00 0.00 C -HETATM 210 H13R ST F 1 5.423 2.042 6.106 1.00 0.00 H -HETATM 211 H13S ST F 1 5.155 3.744 6.218 1.00 0.00 H -HETATM 212 C112 ST F 1 5.197 2.999 4.189 1.00 0.00 C -HETATM 213 H12R ST F 1 5.998 3.742 4.072 1.00 0.00 H -HETATM 214 H12S ST F 1 4.305 3.468 3.692 1.00 0.00 H -HETATM 215 C111 ST F 1 5.681 1.748 3.509 1.00 0.00 C -HETATM 216 H11R ST F 1 6.634 1.519 3.910 1.00 0.00 H -HETATM 217 H11S ST F 1 5.810 1.976 2.468 1.00 0.00 H -HETATM 218 C110 ST F 1 4.796 0.521 3.555 1.00 0.00 C -HETATM 219 H10R ST F 1 4.740 0.256 4.594 1.00 0.00 H -HETATM 220 H10S ST F 1 3.792 0.698 3.153 1.00 0.00 H -HETATM 221 C19 ST F 1 5.515 -0.599 2.920 1.00 0.00 C -HETATM 222 H9R ST F 1 6.441 -0.949 3.502 1.00 0.00 H -HETATM 223 H9S ST F 1 5.835 -0.233 1.997 1.00 0.00 H -HETATM 224 C18 ST F 1 4.560 -1.814 2.696 1.00 0.00 C -HETATM 225 H8R ST F 1 3.987 -2.066 3.595 1.00 0.00 H -HETATM 226 H8S ST F 1 3.653 -1.576 2.096 1.00 0.00 H -HETATM 227 C17 ST F 1 5.261 -3.025 2.119 1.00 0.00 C -HETATM 228 H7R ST F 1 5.923 -3.464 2.893 1.00 0.00 H -HETATM 229 H7S ST F 1 4.469 -3.787 1.889 1.00 0.00 H -HETATM 230 C16 ST F 1 6.080 -2.722 0.845 1.00 0.00 C -HETATM 231 H6R ST F 1 6.885 -2.164 1.183 1.00 0.00 H -HETATM 232 H6S ST F 1 5.622 -2.075 0.143 1.00 0.00 H -HETATM 233 C15 ST F 1 6.500 -4.046 0.165 1.00 0.00 C -HETATM 234 H5R ST F 1 7.575 -4.125 0.182 1.00 0.00 H -HETATM 235 H5S ST F 1 6.150 -4.926 0.684 1.00 0.00 H -HETATM 236 C14 ST F 1 6.049 -4.344 -1.312 1.00 0.00 C -HETATM 237 H4R ST F 1 6.524 -5.343 -1.641 1.00 0.00 H -HETATM 238 H4S ST F 1 6.617 -3.675 -2.023 1.00 0.00 H -HETATM 239 C13 ST F 1 4.499 -4.588 -1.428 1.00 0.00 C -HETATM 240 H3R ST F 1 4.091 -3.605 -1.215 1.00 0.00 H -HETATM 241 H3S ST F 1 4.243 -5.177 -0.528 1.00 0.00 H -HETATM 242 C12 ST F 1 4.046 -5.141 -2.758 1.00 0.00 C -HETATM 243 H2R ST F 1 4.691 -5.970 -3.159 1.00 0.00 H -HETATM 244 H2S ST F 1 3.024 -5.550 -2.527 1.00 0.00 H +HETATM 193 C118 ST F 1 6.896 -0.505 -2.710 1.00 0.00 C +HETATM 194 H18R ST F 1 6.004 -1.141 -2.945 1.00 0.00 H +HETATM 195 H18S ST F 1 7.272 -0.787 -1.701 1.00 0.00 H +HETATM 196 H18T ST F 1 7.681 -0.627 -3.495 1.00 0.00 H +HETATM 197 C117 ST F 1 6.465 0.910 -2.648 1.00 0.00 C +HETATM 198 H17R ST F 1 7.295 1.480 -2.205 1.00 0.00 H +HETATM 199 H17S ST F 1 6.182 1.359 -3.616 1.00 0.00 H +HETATM 200 C116 ST F 1 5.348 1.238 -1.667 1.00 0.00 C +HETATM 201 H16R ST F 1 4.401 0.755 -1.937 1.00 0.00 H +HETATM 202 H16S ST F 1 5.151 2.335 -1.779 1.00 0.00 H +HETATM 203 C115 ST F 1 5.732 0.858 -0.226 1.00 0.00 C +HETATM 204 H15R ST F 1 6.776 1.128 -0.010 1.00 0.00 H +HETATM 205 H15S ST F 1 5.507 -0.182 0.028 1.00 0.00 H +HETATM 206 C114 ST F 1 4.928 1.693 0.800 1.00 0.00 C +HETATM 207 H14R ST F 1 5.527 2.605 0.961 1.00 0.00 H +HETATM 208 H14S ST F 1 3.978 1.960 0.391 1.00 0.00 H +HETATM 209 C113 ST F 1 4.689 0.881 1.997 1.00 0.00 C +HETATM 210 H13R ST F 1 5.641 0.554 2.527 1.00 0.00 H +HETATM 211 H13S ST F 1 4.212 -0.050 1.658 1.00 0.00 H +HETATM 212 C112 ST F 1 3.629 1.411 2.996 1.00 0.00 C +HETATM 213 H12R ST F 1 3.930 2.402 3.417 1.00 0.00 H +HETATM 214 H12S ST F 1 3.678 0.783 3.910 1.00 0.00 H +HETATM 215 C111 ST F 1 2.129 1.466 2.495 1.00 0.00 C +HETATM 216 H11R ST F 1 1.993 2.162 1.682 1.00 0.00 H +HETATM 217 H11S ST F 1 1.452 1.868 3.275 1.00 0.00 H +HETATM 218 C110 ST F 1 1.562 0.114 2.033 1.00 0.00 C +HETATM 219 H10R ST F 1 1.555 -0.547 2.956 1.00 0.00 H +HETATM 220 H10S ST F 1 2.213 -0.334 1.283 1.00 0.00 H +HETATM 221 C19 ST F 1 0.212 0.181 1.397 1.00 0.00 C +HETATM 222 H9R ST F 1 -0.443 0.911 1.895 1.00 0.00 H +HETATM 223 H9S ST F 1 -0.296 -0.797 1.580 1.00 0.00 H +HETATM 224 C18 ST F 1 0.284 0.313 -0.161 1.00 0.00 C +HETATM 225 H8R ST F 1 -0.634 0.476 -0.647 1.00 0.00 H +HETATM 226 H8S ST F 1 0.726 -0.620 -0.530 1.00 0.00 H +HETATM 227 C17 ST F 1 1.074 1.535 -0.759 1.00 0.00 C +HETATM 228 H7R ST F 1 0.760 2.378 -0.198 1.00 0.00 H +HETATM 229 H7S ST F 1 2.135 1.314 -0.528 1.00 0.00 H +HETATM 230 C16 ST F 1 0.988 1.720 -2.244 1.00 0.00 C +HETATM 231 H6R ST F 1 1.615 0.969 -2.767 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.005 1.714 -2.698 1.00 0.00 H +HETATM 233 C15 ST F 1 1.512 3.044 -2.595 1.00 0.00 C +HETATM 234 H5R ST F 1 2.499 3.061 -2.161 1.00 0.00 H +HETATM 235 H5S ST F 1 0.887 3.857 -2.251 1.00 0.00 H +HETATM 236 C14 ST F 1 1.734 3.165 -4.102 1.00 0.00 C +HETATM 237 H4R ST F 1 2.385 4.002 -4.254 1.00 0.00 H +HETATM 238 H4S ST F 1 2.282 2.225 -4.426 1.00 0.00 H +HETATM 239 C13 ST F 1 0.442 3.348 -4.869 1.00 0.00 C +HETATM 240 H3R ST F 1 -0.025 4.381 -4.711 1.00 0.00 H +HETATM 241 H3S ST F 1 -0.235 2.687 -4.416 1.00 0.00 H +HETATM 242 C12 ST F 1 0.494 3.260 -6.382 1.00 0.00 C +HETATM 243 H2R ST F 1 1.119 4.100 -6.760 1.00 0.00 H +HETATM 244 H2S ST F 1 -0.471 3.448 -6.887 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 3 -HETATM 1 H12T LAL A 1 -0.465 0.898 -0.473 1.00 0.00 H -HETATM 2 C112 LAL A 1 -1.492 0.587 -0.403 1.00 0.00 C -HETATM 3 H12R LAL A 1 -1.660 0.606 0.741 1.00 0.00 H -HETATM 4 H12S LAL A 1 -1.477 -0.412 -0.856 1.00 0.00 H -HETATM 5 C111 LAL A 1 -2.510 1.556 -0.994 1.00 0.00 C -HETATM 6 H11R LAL A 1 -2.533 1.433 -2.108 1.00 0.00 H -HETATM 7 H11S LAL A 1 -2.286 2.559 -0.657 1.00 0.00 H -HETATM 8 C110 LAL A 1 -3.936 1.209 -0.504 1.00 0.00 C -HETATM 9 H10R LAL A 1 -3.979 1.043 0.569 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.250 0.224 -0.907 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.975 2.304 -0.809 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.858 1.839 -1.146 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.677 2.851 -1.733 1.00 0.00 H -HETATM 14 C18 LAL A 1 -5.300 3.313 0.254 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.984 2.722 0.849 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.894 4.111 -0.257 1.00 0.00 H -HETATM 17 C17 LAL A 1 -4.123 3.960 1.024 1.00 0.00 C -HETATM 18 H7R LAL A 1 -4.466 4.888 1.592 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.392 4.394 0.297 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.362 3.166 2.072 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.714 3.845 2.616 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.567 2.508 1.599 1.00 0.00 H -HETATM 23 C15 LAL A 1 -4.196 2.331 3.043 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.588 1.694 3.655 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.855 1.613 2.561 1.00 0.00 H -HETATM 26 C14 LAL A 1 -5.084 3.050 4.114 1.00 0.00 C -HETATM 27 H4R LAL A 1 -4.607 3.838 4.564 1.00 0.00 H -HETATM 28 H4S LAL A 1 -5.934 3.529 3.583 1.00 0.00 H -HETATM 29 C13 LAL A 1 -5.767 2.171 5.188 1.00 0.00 C -HETATM 30 H3R LAL A 1 -6.188 2.887 5.910 1.00 0.00 H -HETATM 31 H3S LAL A 1 -6.588 1.615 4.754 1.00 0.00 H -HETATM 32 C12 LAL A 1 -4.955 1.132 6.044 1.00 0.00 C -HETATM 33 H2R LAL A 1 -5.549 0.690 6.835 1.00 0.00 H -HETATM 34 H2S LAL A 1 -4.754 0.282 5.399 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.958 5.761 -0.180 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.175 6.026 0.554 1.00 0.00 C +HETATM 3 H12R LAL A 1 2.577 6.779 0.074 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.609 6.452 1.412 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.335 4.770 0.837 1.00 0.00 C +HETATM 6 H11R LAL A 1 2.989 4.039 1.374 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.980 4.322 -0.139 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.131 5.080 1.653 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.456 5.639 2.574 1.00 0.00 H +HETATM 10 H10S LAL A 1 0.636 4.163 1.934 1.00 0.00 H +HETATM 11 C19 LAL A 1 -0.009 5.803 0.978 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.346 6.870 1.001 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.852 5.662 1.643 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.438 5.329 -0.406 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.572 4.246 -0.382 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.349 5.492 -1.122 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.749 6.038 -0.903 1.00 0.00 C +HETATM 18 H7R LAL A 1 -1.752 7.138 -0.928 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.601 5.770 -0.189 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.068 5.557 -2.336 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.847 4.492 -2.417 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.422 6.071 -2.997 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.557 5.711 -2.738 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.629 5.517 -3.853 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.899 6.733 -2.537 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.618 4.718 -2.031 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.623 4.731 -0.962 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.650 5.066 -2.339 1.00 0.00 H +HETATM 29 C13 LAL A 1 -4.432 3.238 -2.352 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.542 2.952 -2.957 1.00 0.00 H +HETATM 31 H3S LAL A 1 -5.209 2.927 -3.040 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.548 2.268 -1.183 1.00 0.00 C +HETATM 33 H2R LAL A 1 -4.672 1.262 -1.545 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.476 2.431 -0.651 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.691 1.637 6.687 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.568 2.544 7.508 1.00 0.00 O -HETATM 38 O11 PC B 1 -2.594 1.086 6.094 1.00 0.00 O -HETATM 39 C1 PC B 1 -1.316 1.551 6.599 1.00 0.00 C -HETATM 40 HR PC B 1 -1.416 2.520 6.985 1.00 0.00 H -HETATM 41 HS PC B 1 -0.998 0.937 7.497 1.00 0.00 H -HETATM 42 C2 PC B 1 -0.324 1.396 5.454 1.00 0.00 C -HETATM 43 HX PC B 1 0.714 1.502 5.704 1.00 0.00 H -HETATM 44 C3 PC B 1 -0.638 2.448 4.357 1.00 0.00 C -HETATM 45 HA PC B 1 -1.348 3.229 4.714 1.00 0.00 H -HETATM 46 HB PC B 1 -1.244 1.975 3.586 1.00 0.00 H -HETATM 47 O31 PC B 1 0.530 3.141 3.888 1.00 0.00 O -HETATM 48 P31 PC B 1 0.714 3.428 2.366 1.00 0.00 P -HETATM 49 O32 PC B 1 -0.006 4.839 2.080 1.00 0.00 O -HETATM 50 C31 PC B 1 0.271 5.655 0.958 1.00 0.00 C -HETATM 51 H1A PC B 1 1.357 5.842 1.017 1.00 0.00 H -HETATM 52 H1B PC B 1 -0.386 6.537 0.997 1.00 0.00 H -HETATM 53 C32 PC B 1 -0.026 4.852 -0.323 1.00 0.00 C -HETATM 54 H2A PC B 1 -0.761 5.355 -0.943 1.00 0.00 H -HETATM 55 H2B PC B 1 -0.509 3.936 0.034 1.00 0.00 H -HETATM 56 N31 PC B 1 1.027 4.296 -1.294 1.00 0.00 N -HETATM 57 C33 PC B 1 0.736 2.910 -1.504 1.00 0.00 C -HETATM 58 H3A PC B 1 -0.210 2.698 -1.925 1.00 0.00 H -HETATM 59 H3B PC B 1 0.718 2.526 -0.533 1.00 0.00 H -HETATM 60 H3C PC B 1 1.469 2.464 -2.127 1.00 0.00 H -HETATM 61 C34 PC B 1 1.097 5.002 -2.593 1.00 0.00 C -HETATM 62 H4A PC B 1 1.473 5.911 -2.453 1.00 0.00 H -HETATM 63 H4B PC B 1 0.122 5.015 -3.062 1.00 0.00 H -HETATM 64 H4C PC B 1 1.830 4.355 -3.215 1.00 0.00 H -HETATM 65 C35 PC B 1 2.426 4.410 -0.866 1.00 0.00 C -HETATM 66 H5A PC B 1 2.753 5.486 -0.853 1.00 0.00 H -HETATM 67 H5B PC B 1 3.076 3.836 -1.554 1.00 0.00 H -HETATM 68 H5C PC B 1 2.581 3.880 0.104 1.00 0.00 H -HETATM 69 O33 PC B 1 -0.005 2.357 1.621 1.00 0.00 O -HETATM 70 O34 PC B 1 2.158 3.641 2.088 1.00 0.00 O -HETATM 71 O21 PC B 1 -0.516 0.068 4.943 1.00 0.00 O -HETATM 72 C21 PC B 1 0.359 -0.474 4.177 1.00 0.00 C -HETATM 73 O22 PC B 1 1.385 0.075 3.828 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.245 2.395 -0.453 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.098 2.371 -0.837 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.585 2.577 0.870 1.00 0.00 O +HETATM 39 C1 PC B 1 -2.525 2.956 1.745 1.00 0.00 C +HETATM 40 HR PC B 1 -2.376 4.037 1.732 1.00 0.00 H +HETATM 41 HS PC B 1 -1.553 2.619 1.297 1.00 0.00 H +HETATM 42 C2 PC B 1 -2.760 2.409 3.150 1.00 0.00 C +HETATM 43 HX PC B 1 -3.685 2.757 3.694 1.00 0.00 H +HETATM 44 C3 PC B 1 -1.548 2.631 4.037 1.00 0.00 C +HETATM 45 HA PC B 1 -1.434 3.703 4.398 1.00 0.00 H +HETATM 46 HB PC B 1 -0.723 2.423 3.334 1.00 0.00 H +HETATM 47 O31 PC B 1 -1.551 1.796 5.191 1.00 0.00 O +HETATM 48 P31 PC B 1 -0.181 1.266 5.790 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.538 0.886 7.260 1.00 0.00 O +HETATM 50 C31 PC B 1 -1.693 0.157 7.471 1.00 0.00 C +HETATM 51 H1A PC B 1 -2.191 -0.005 6.540 1.00 0.00 H +HETATM 52 H1B PC B 1 -2.338 0.704 8.176 1.00 0.00 H +HETATM 53 C32 PC B 1 -1.264 -1.182 8.155 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.181 -1.584 8.525 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.660 -0.871 8.992 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.628 -2.333 7.413 1.00 0.00 N +HETATM 57 C33 PC B 1 -1.122 -2.568 6.040 1.00 0.00 C +HETATM 58 H3A PC B 1 -0.652 -1.835 5.414 1.00 0.00 H +HETATM 59 H3B PC B 1 -2.205 -2.515 6.082 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.857 -3.531 5.787 1.00 0.00 H +HETATM 61 C34 PC B 1 0.863 -2.036 7.369 1.00 0.00 C +HETATM 62 H4A PC B 1 1.136 -1.062 6.923 1.00 0.00 H +HETATM 63 H4B PC B 1 1.266 -2.803 6.704 1.00 0.00 H +HETATM 64 H4C PC B 1 1.236 -2.022 8.408 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.686 -3.614 8.220 1.00 0.00 C +HETATM 66 H5A PC B 1 -0.318 -3.299 9.256 1.00 0.00 H +HETATM 67 H5B PC B 1 -0.044 -4.321 7.777 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.682 -3.959 8.284 1.00 0.00 H +HETATM 69 O33 PC B 1 0.801 2.342 5.844 1.00 0.00 O +HETATM 70 O34 PC B 1 0.155 -0.022 5.088 1.00 0.00 O +HETATM 71 O21 PC B 1 -2.872 1.066 2.851 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.562 0.222 3.743 1.00 0.00 C +HETATM 73 O22 PC B 1 -4.195 0.573 4.688 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 0.793 -4.554 -3.296 1.00 0.00 H -HETATM 76 C114 MY C 1 0.485 -5.439 -3.725 1.00 0.00 C -HETATM 77 H14R MY C 1 1.337 -6.048 -3.812 1.00 0.00 H -HETATM 78 H14S MY C 1 0.145 -5.148 -4.771 1.00 0.00 H -HETATM 79 C113 MY C 1 -0.519 -6.160 -2.941 1.00 0.00 C -HETATM 80 H13R MY C 1 -0.105 -6.316 -1.953 1.00 0.00 H -HETATM 81 H13S MY C 1 -0.659 -7.185 -3.270 1.00 0.00 H -HETATM 82 C112 MY C 1 -1.795 -5.354 -2.854 1.00 0.00 C -HETATM 83 H12R MY C 1 -2.202 -5.247 -3.888 1.00 0.00 H -HETATM 84 H12S MY C 1 -1.508 -4.372 -2.420 1.00 0.00 H -HETATM 85 C111 MY C 1 -2.813 -5.978 -1.865 1.00 0.00 C -HETATM 86 H11R MY C 1 -2.194 -6.325 -1.037 1.00 0.00 H -HETATM 87 H11S MY C 1 -3.402 -6.682 -2.368 1.00 0.00 H -HETATM 88 C110 MY C 1 -3.770 -4.958 -1.416 1.00 0.00 C -HETATM 89 H10R MY C 1 -4.470 -4.773 -2.187 1.00 0.00 H -HETATM 90 H10S MY C 1 -3.102 -4.092 -1.284 1.00 0.00 H -HETATM 91 C19 MY C 1 -4.565 -5.248 -0.121 1.00 0.00 C -HETATM 92 H9R MY C 1 -3.890 -5.652 0.619 1.00 0.00 H -HETATM 93 H9S MY C 1 -5.355 -6.019 -0.292 1.00 0.00 H -HETATM 94 C18 MY C 1 -5.295 -3.953 0.364 1.00 0.00 C -HETATM 95 H8R MY C 1 -6.114 -4.218 1.010 1.00 0.00 H -HETATM 96 H8S MY C 1 -5.806 -3.412 -0.536 1.00 0.00 H -HETATM 97 C17 MY C 1 -4.444 -3.146 1.336 1.00 0.00 C -HETATM 98 H7R MY C 1 -4.268 -3.647 2.278 1.00 0.00 H -HETATM 99 H7S MY C 1 -5.085 -2.321 1.498 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.186 -2.449 0.778 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.173 -1.426 1.202 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.409 -2.184 -0.259 1.00 0.00 H -HETATM 103 C15 MY C 1 -1.878 -3.260 0.824 1.00 0.00 C -HETATM 104 H5R MY C 1 -1.159 -2.784 0.094 1.00 0.00 H -HETATM 105 H5S MY C 1 -1.960 -4.305 0.562 1.00 0.00 H -HETATM 106 C14 MY C 1 -1.116 -3.211 2.123 1.00 0.00 C -HETATM 107 H4R MY C 1 -0.263 -3.891 1.980 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.775 -3.710 2.824 1.00 0.00 H -HETATM 109 C13 MY C 1 -0.744 -1.877 2.564 1.00 0.00 C -HETATM 110 H3R MY C 1 -1.604 -1.232 2.803 1.00 0.00 H -HETATM 111 H3S MY C 1 -0.193 -1.378 1.708 1.00 0.00 H -HETATM 112 C12 MY C 1 0.176 -1.881 3.749 1.00 0.00 C -HETATM 113 H2R MY C 1 1.130 -2.285 3.429 1.00 0.00 H -HETATM 114 H2S MY C 1 -0.065 -2.505 4.590 1.00 0.00 H +HETATM 75 H14T MY C 1 -2.858 -7.363 0.961 1.00 0.00 H +HETATM 76 C114 MY C 1 -3.150 -6.511 0.363 1.00 0.00 C +HETATM 77 H14R MY C 1 -2.319 -5.797 0.329 1.00 0.00 H +HETATM 78 H14S MY C 1 -4.015 -6.027 0.777 1.00 0.00 H +HETATM 79 C113 MY C 1 -3.324 -6.949 -1.112 1.00 0.00 C +HETATM 80 H13R MY C 1 -4.206 -7.562 -1.135 1.00 0.00 H +HETATM 81 H13S MY C 1 -2.517 -7.510 -1.437 1.00 0.00 H +HETATM 82 C112 MY C 1 -3.397 -5.803 -2.215 1.00 0.00 C +HETATM 83 H12R MY C 1 -4.269 -5.149 -2.032 1.00 0.00 H +HETATM 84 H12S MY C 1 -3.616 -6.322 -3.124 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.036 -5.038 -2.369 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.262 -5.777 -2.668 1.00 0.00 H +HETATM 87 H11S MY C 1 -1.637 -4.656 -1.402 1.00 0.00 H +HETATM 88 C110 MY C 1 -2.002 -3.920 -3.388 1.00 0.00 C +HETATM 89 H10R MY C 1 -1.876 -4.237 -4.408 1.00 0.00 H +HETATM 90 H10S MY C 1 -1.056 -3.314 -3.206 1.00 0.00 H +HETATM 91 C19 MY C 1 -3.242 -3.092 -3.442 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.068 -3.684 -3.910 1.00 0.00 H +HETATM 93 H9S MY C 1 -3.046 -2.265 -4.200 1.00 0.00 H +HETATM 94 C18 MY C 1 -3.719 -2.458 -2.118 1.00 0.00 C +HETATM 95 H8R MY C 1 -4.013 -3.106 -1.325 1.00 0.00 H +HETATM 96 H8S MY C 1 -4.681 -2.016 -2.455 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.851 -1.372 -1.505 1.00 0.00 C +HETATM 98 H7R MY C 1 -2.912 -0.459 -2.142 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.724 -1.591 -1.543 1.00 0.00 H +HETATM 100 C16 MY C 1 -3.085 -1.144 -0.024 1.00 0.00 C +HETATM 101 H6R MY C 1 -2.552 -0.238 0.266 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.652 -1.942 0.587 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.624 -1.072 0.444 1.00 0.00 C +HETATM 104 H5R MY C 1 -5.370 -0.963 -0.398 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.713 -0.104 0.928 1.00 0.00 H +HETATM 106 C14 MY C 1 -4.964 -2.224 1.495 1.00 0.00 C +HETATM 107 H4R MY C 1 -4.377 -3.127 1.279 1.00 0.00 H +HETATM 108 H4S MY C 1 -5.978 -2.600 1.369 1.00 0.00 H +HETATM 109 C13 MY C 1 -4.881 -1.766 2.953 1.00 0.00 C +HETATM 110 H3R MY C 1 -5.234 -2.533 3.738 1.00 0.00 H +HETATM 111 H3S MY C 1 -5.630 -1.032 3.136 1.00 0.00 H +HETATM 112 C12 MY C 1 -3.495 -1.251 3.414 1.00 0.00 C +HETATM 113 H2R MY C 1 -3.213 -1.714 4.294 1.00 0.00 H +HETATM 114 H2S MY C 1 -2.641 -1.517 2.802 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.062 -1.139 -5.287 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.724 -1.529 -6.007 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.069 -1.378 -5.625 1.00 0.00 H -HETATM 119 H16T PA D 1 -1.208 -0.101 -5.266 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.347 -1.838 -3.835 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.295 -2.936 -3.978 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.712 -1.593 -3.020 1.00 0.00 H -HETATM 123 C114 PA D 1 -2.721 -1.510 -3.336 1.00 0.00 C -HETATM 124 H14R PA D 1 -2.910 -1.979 -2.365 1.00 0.00 H -HETATM 125 H14S PA D 1 -2.765 -0.428 -3.184 1.00 0.00 H -HETATM 126 C113 PA D 1 -3.902 -2.028 -4.186 1.00 0.00 C -HETATM 127 H13R PA D 1 -3.758 -3.107 -4.263 1.00 0.00 H -HETATM 128 H13S PA D 1 -3.736 -1.693 -5.219 1.00 0.00 H -HETATM 129 C112 PA D 1 -5.298 -1.526 -3.703 1.00 0.00 C -HETATM 130 H12R PA D 1 -5.976 -1.907 -4.438 1.00 0.00 H -HETATM 131 H12S PA D 1 -5.577 -1.904 -2.668 1.00 0.00 H -HETATM 132 C111 PA D 1 -5.452 -0.009 -3.787 1.00 0.00 C -HETATM 133 H11R PA D 1 -4.737 0.387 -3.042 1.00 0.00 H -HETATM 134 H11S PA D 1 -6.474 0.300 -3.301 1.00 0.00 H -HETATM 135 C110 PA D 1 -5.340 0.582 -5.214 1.00 0.00 C -HETATM 136 H10R PA D 1 -4.412 0.155 -5.616 1.00 0.00 H -HETATM 137 H10S PA D 1 -6.135 0.242 -5.905 1.00 0.00 H -HETATM 138 C19 PA D 1 -5.339 2.125 -5.327 1.00 0.00 C -HETATM 139 H9R PA D 1 -5.770 2.587 -4.391 1.00 0.00 H -HETATM 140 H9S PA D 1 -6.031 2.440 -6.062 1.00 0.00 H -HETATM 141 C18 PA D 1 -3.875 2.685 -5.575 1.00 0.00 C -HETATM 142 H8R PA D 1 -3.847 3.801 -5.800 1.00 0.00 H -HETATM 143 H8S PA D 1 -3.571 2.250 -6.538 1.00 0.00 H -HETATM 144 C17 PA D 1 -2.971 2.298 -4.480 1.00 0.00 C -HETATM 145 H7R PA D 1 -2.810 1.206 -4.432 1.00 0.00 H -HETATM 146 H7S PA D 1 -3.423 2.577 -3.525 1.00 0.00 H -HETATM 147 C16 PA D 1 -1.682 3.159 -4.440 1.00 0.00 C -HETATM 148 H6R PA D 1 -1.085 2.790 -3.624 1.00 0.00 H -HETATM 149 H6S PA D 1 -1.897 4.126 -4.161 1.00 0.00 H -HETATM 150 C15 PA D 1 -0.990 3.224 -5.784 1.00 0.00 C -HETATM 151 H5R PA D 1 -1.531 4.007 -6.365 1.00 0.00 H -HETATM 152 H5S PA D 1 -1.059 2.238 -6.331 1.00 0.00 H -HETATM 153 C14 PA D 1 0.469 3.452 -5.782 1.00 0.00 C -HETATM 154 H4R PA D 1 0.613 4.332 -5.229 1.00 0.00 H -HETATM 155 H4S PA D 1 0.895 3.712 -6.809 1.00 0.00 H -HETATM 156 C13 PA D 1 1.380 2.339 -5.287 1.00 0.00 C -HETATM 157 H3R PA D 1 0.950 2.034 -4.363 1.00 0.00 H -HETATM 158 H3S PA D 1 1.299 1.492 -5.945 1.00 0.00 H -HETATM 159 C12 PA D 1 2.844 2.791 -5.164 1.00 0.00 C -HETATM 160 H2R PA D 1 2.959 3.754 -4.707 1.00 0.00 H -HETATM 161 H2S PA D 1 3.408 2.936 -6.098 1.00 0.00 H +HETATM 116 C116 PA D 1 6.402 -4.097 -0.688 1.00 0.00 C +HETATM 117 H16R PA D 1 5.694 -4.810 -1.067 1.00 0.00 H +HETATM 118 H16S PA D 1 7.381 -4.501 -0.436 1.00 0.00 H +HETATM 119 H16T PA D 1 6.564 -3.345 -1.511 1.00 0.00 H +HETATM 120 C115 PA D 1 5.868 -3.287 0.504 1.00 0.00 C +HETATM 121 H15R PA D 1 5.033 -2.641 0.233 1.00 0.00 H +HETATM 122 H15S PA D 1 6.641 -2.581 0.870 1.00 0.00 H +HETATM 123 C114 PA D 1 5.621 -4.159 1.765 1.00 0.00 C +HETATM 124 H14R PA D 1 6.635 -4.429 2.117 1.00 0.00 H +HETATM 125 H14S PA D 1 4.975 -4.977 1.471 1.00 0.00 H +HETATM 126 C113 PA D 1 4.816 -3.241 2.726 1.00 0.00 C +HETATM 127 H13R PA D 1 3.871 -2.988 2.208 1.00 0.00 H +HETATM 128 H13S PA D 1 5.286 -2.274 3.032 1.00 0.00 H +HETATM 129 C112 PA D 1 4.340 -4.017 3.901 1.00 0.00 C +HETATM 130 H12R PA D 1 4.161 -5.061 3.600 1.00 0.00 H +HETATM 131 H12S PA D 1 5.155 -4.144 4.576 1.00 0.00 H +HETATM 132 C111 PA D 1 3.192 -3.368 4.654 1.00 0.00 C +HETATM 133 H11R PA D 1 3.166 -2.282 4.572 1.00 0.00 H +HETATM 134 H11S PA D 1 3.295 -3.570 5.765 1.00 0.00 H +HETATM 135 C110 PA D 1 1.829 -4.043 4.333 1.00 0.00 C +HETATM 136 H10R PA D 1 1.208 -4.059 5.239 1.00 0.00 H +HETATM 137 H10S PA D 1 1.936 -5.090 3.902 1.00 0.00 H +HETATM 138 C19 PA D 1 0.944 -3.266 3.313 1.00 0.00 C +HETATM 139 H9R PA D 1 1.500 -2.804 2.507 1.00 0.00 H +HETATM 140 H9S PA D 1 0.588 -2.406 3.914 1.00 0.00 H +HETATM 141 C18 PA D 1 -0.287 -3.959 2.681 1.00 0.00 C +HETATM 142 H8R PA D 1 -1.278 -3.624 3.062 1.00 0.00 H +HETATM 143 H8S PA D 1 -0.387 -5.034 3.035 1.00 0.00 H +HETATM 144 C17 PA D 1 -0.335 -3.951 1.145 1.00 0.00 C +HETATM 145 H7R PA D 1 -0.048 -2.911 0.946 1.00 0.00 H +HETATM 146 H7S PA D 1 -1.325 -4.005 0.743 1.00 0.00 H +HETATM 147 C16 PA D 1 0.744 -4.794 0.523 1.00 0.00 C +HETATM 148 H6R PA D 1 0.269 -5.775 0.427 1.00 0.00 H +HETATM 149 H6S PA D 1 1.583 -4.902 1.202 1.00 0.00 H +HETATM 150 C15 PA D 1 1.309 -4.340 -0.824 1.00 0.00 C +HETATM 151 H5R PA D 1 0.525 -3.959 -1.476 1.00 0.00 H +HETATM 152 H5S PA D 1 1.707 -5.224 -1.313 1.00 0.00 H +HETATM 153 C14 PA D 1 2.362 -3.284 -0.729 1.00 0.00 C +HETATM 154 H4R PA D 1 3.325 -3.831 -0.679 1.00 0.00 H +HETATM 155 H4S PA D 1 2.352 -2.844 0.276 1.00 0.00 H +HETATM 156 C13 PA D 1 2.484 -2.257 -1.857 1.00 0.00 C +HETATM 157 H3R PA D 1 1.514 -1.850 -1.998 1.00 0.00 H +HETATM 158 H3S PA D 1 3.155 -1.399 -1.530 1.00 0.00 H +HETATM 159 C12 PA D 1 2.963 -2.820 -3.159 1.00 0.00 C +HETATM 160 H2R PA D 1 3.974 -3.238 -3.025 1.00 0.00 H +HETATM 161 H2S PA D 1 2.318 -3.673 -3.507 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.557 1.794 -4.240 1.00 0.00 C -HETATM 164 O12 PE E 1 3.924 2.114 -3.130 1.00 0.00 O -HETATM 165 O11 PE E 1 3.734 0.543 -4.752 1.00 0.00 O -HETATM 166 C1 PE E 1 4.431 -0.498 -3.985 1.00 0.00 C -HETATM 167 HR PE E 1 5.546 -0.507 -4.122 1.00 0.00 H -HETATM 168 HS PE E 1 4.223 -0.341 -2.933 1.00 0.00 H -HETATM 169 C2 PE E 1 3.853 -1.888 -4.298 1.00 0.00 C -HETATM 170 HX PE E 1 4.001 -2.089 -5.380 1.00 0.00 H -HETATM 171 C3 PE E 1 2.338 -1.911 -4.087 1.00 0.00 C -HETATM 172 HA PE E 1 1.900 -2.659 -4.695 1.00 0.00 H -HETATM 173 HB PE E 1 1.883 -0.945 -4.456 1.00 0.00 H -HETATM 174 O31 PE E 1 1.893 -2.140 -2.777 1.00 0.00 O -HETATM 175 P31 PE E 1 1.782 -1.024 -1.653 1.00 0.00 P -HETATM 176 O32 PE E 1 3.242 -1.051 -0.877 1.00 0.00 O -HETATM 177 C31 PE E 1 3.812 0.173 -0.229 1.00 0.00 C -HETATM 178 H1A PE E 1 4.348 0.675 -1.082 1.00 0.00 H -HETATM 179 H1B PE E 1 4.472 -0.195 0.480 1.00 0.00 H -HETATM 180 C32 PE E 1 2.759 1.070 0.414 1.00 0.00 C -HETATM 181 H2A PE E 1 3.150 1.881 1.134 1.00 0.00 H -HETATM 182 H2B PE E 1 2.343 1.685 -0.401 1.00 0.00 H -HETATM 183 N31 PE E 1 1.727 0.356 1.240 1.00 0.00 N -HETATM 184 HN1A PE E 1 2.087 -0.026 2.131 1.00 0.00 H -HETATM 185 HN1B PE E 1 0.966 0.991 1.556 1.00 0.00 H -HETATM 186 HN1C PE E 1 1.327 -0.455 0.678 1.00 0.00 H -HETATM 187 O33 PE E 1 0.886 -1.561 -0.566 1.00 0.00 O -HETATM 188 O34 PE E 1 1.539 0.293 -2.283 1.00 0.00 O -HETATM 189 O21 PE E 1 4.350 -2.915 -3.476 1.00 0.00 O -HETATM 190 C21 PE E 1 4.014 -4.201 -3.762 1.00 0.00 C -HETATM 191 O22 PE E 1 3.688 -4.540 -4.892 1.00 0.00 O +HETATM 163 C11 PE E 1 3.059 -1.671 -4.212 1.00 0.00 C +HETATM 164 O12 PE E 1 3.803 -0.706 -4.112 1.00 0.00 O +HETATM 165 O11 PE E 1 2.308 -1.913 -5.304 1.00 0.00 O +HETATM 166 C1 PE E 1 1.864 -0.849 -6.164 1.00 0.00 C +HETATM 167 HR PE E 1 1.590 -1.163 -7.157 1.00 0.00 H +HETATM 168 HS PE E 1 2.710 -0.175 -6.349 1.00 0.00 H +HETATM 169 C2 PE E 1 0.622 -0.211 -5.455 1.00 0.00 C +HETATM 170 HX PE E 1 0.865 -0.010 -4.446 1.00 0.00 H +HETATM 171 C3 PE E 1 -0.656 -1.041 -5.461 1.00 0.00 C +HETATM 172 HA PE E 1 -0.486 -2.039 -5.071 1.00 0.00 H +HETATM 173 HB PE E 1 -0.977 -1.137 -6.484 1.00 0.00 H +HETATM 174 O31 PE E 1 -1.619 -0.334 -4.646 1.00 0.00 O +HETATM 175 P31 PE E 1 -2.882 0.387 -5.245 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.549 1.944 -5.383 1.00 0.00 O +HETATM 177 C31 PE E 1 -3.234 2.806 -6.238 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.914 2.587 -7.254 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.820 3.783 -5.997 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.796 2.826 -6.072 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.957 2.999 -4.998 1.00 0.00 H +HETATM 182 H2B PE E 1 -5.192 3.629 -6.631 1.00 0.00 H +HETATM 183 N31 PE E 1 -5.388 1.450 -6.500 1.00 0.00 N +HETATM 184 HN1A PE E 1 -5.256 0.774 -5.627 1.00 0.00 H +HETATM 185 HN1B PE E 1 -6.363 1.523 -6.779 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.729 0.958 -7.161 1.00 0.00 H +HETATM 187 O33 PE E 1 -4.075 0.378 -4.394 1.00 0.00 O +HETATM 188 O34 PE E 1 -3.114 -0.104 -6.632 1.00 0.00 O +HETATM 189 O21 PE E 1 0.128 1.006 -6.184 1.00 0.00 O +HETATM 190 C21 PE E 1 0.936 1.902 -6.661 1.00 0.00 C +HETATM 191 O22 PE E 1 1.954 1.669 -7.286 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 2.656 -1.829 7.222 1.00 0.00 C -HETATM 194 H18R ST F 1 3.682 -2.062 6.873 1.00 0.00 H -HETATM 195 H18S ST F 1 2.042 -2.592 6.783 1.00 0.00 H -HETATM 196 H18T ST F 1 2.511 -1.933 8.327 1.00 0.00 H -HETATM 197 C117 ST F 1 2.361 -0.453 6.733 1.00 0.00 C -HETATM 198 H17R ST F 1 1.341 -0.213 6.773 1.00 0.00 H -HETATM 199 H17S ST F 1 2.746 -0.412 5.725 1.00 0.00 H -HETATM 200 C116 ST F 1 3.176 0.613 7.509 1.00 0.00 C -HETATM 201 H16R ST F 1 4.206 0.242 7.504 1.00 0.00 H -HETATM 202 H16S ST F 1 2.804 0.682 8.532 1.00 0.00 H -HETATM 203 C115 ST F 1 2.904 2.096 7.072 1.00 0.00 C -HETATM 204 H15R ST F 1 3.247 2.862 7.750 1.00 0.00 H -HETATM 205 H15S ST F 1 1.834 2.213 7.071 1.00 0.00 H -HETATM 206 C114 ST F 1 3.345 2.498 5.672 1.00 0.00 C -HETATM 207 H14R ST F 1 2.737 3.453 5.387 1.00 0.00 H -HETATM 208 H14S ST F 1 3.071 1.725 4.933 1.00 0.00 H -HETATM 209 C113 ST F 1 4.810 2.796 5.512 1.00 0.00 C -HETATM 210 H13R ST F 1 5.500 2.101 6.054 1.00 0.00 H -HETATM 211 H13S ST F 1 4.986 3.805 5.981 1.00 0.00 H -HETATM 212 C112 ST F 1 5.173 2.844 4.025 1.00 0.00 C -HETATM 213 H12R ST F 1 5.754 3.736 3.817 1.00 0.00 H -HETATM 214 H12S ST F 1 4.282 2.973 3.392 1.00 0.00 H -HETATM 215 C111 ST F 1 5.890 1.601 3.519 1.00 0.00 C -HETATM 216 H11R ST F 1 6.773 1.244 4.115 1.00 0.00 H -HETATM 217 H11S ST F 1 6.201 1.806 2.515 1.00 0.00 H -HETATM 218 C110 ST F 1 4.946 0.461 3.358 1.00 0.00 C -HETATM 219 H10R ST F 1 4.410 0.326 4.338 1.00 0.00 H -HETATM 220 H10S ST F 1 4.134 0.724 2.640 1.00 0.00 H -HETATM 221 C19 ST F 1 5.578 -0.810 2.960 1.00 0.00 C -HETATM 222 H9R ST F 1 6.355 -1.074 3.670 1.00 0.00 H -HETATM 223 H9S ST F 1 6.044 -0.678 2.036 1.00 0.00 H -HETATM 224 C18 ST F 1 4.505 -1.884 2.778 1.00 0.00 C -HETATM 225 H8R ST F 1 4.009 -1.983 3.721 1.00 0.00 H -HETATM 226 H8S ST F 1 3.758 -1.684 2.089 1.00 0.00 H -HETATM 227 C17 ST F 1 5.103 -3.158 2.252 1.00 0.00 C -HETATM 228 H7R ST F 1 5.709 -3.483 3.062 1.00 0.00 H -HETATM 229 H7S ST F 1 4.249 -3.849 2.151 1.00 0.00 H -HETATM 230 C16 ST F 1 5.953 -2.892 0.985 1.00 0.00 C -HETATM 231 H6R ST F 1 6.843 -2.314 1.164 1.00 0.00 H -HETATM 232 H6S ST F 1 5.470 -2.193 0.300 1.00 0.00 H -HETATM 233 C15 ST F 1 6.524 -4.123 0.329 1.00 0.00 C -HETATM 234 H5R ST F 1 7.639 -4.118 0.249 1.00 0.00 H -HETATM 235 H5S ST F 1 6.220 -5.021 0.890 1.00 0.00 H -HETATM 236 C14 ST F 1 6.083 -4.239 -1.128 1.00 0.00 C -HETATM 237 H4R ST F 1 6.636 -5.109 -1.590 1.00 0.00 H -HETATM 238 H4S ST F 1 6.466 -3.341 -1.706 1.00 0.00 H -HETATM 239 C13 ST F 1 4.514 -4.429 -1.336 1.00 0.00 C -HETATM 240 H3R ST F 1 4.098 -3.466 -1.192 1.00 0.00 H -HETATM 241 H3S ST F 1 4.250 -5.081 -0.527 1.00 0.00 H -HETATM 242 C12 ST F 1 4.157 -5.162 -2.643 1.00 0.00 C -HETATM 243 H2R ST F 1 4.796 -5.964 -2.868 1.00 0.00 H -HETATM 244 H2S ST F 1 3.181 -5.642 -2.412 1.00 0.00 H +HETATM 193 C118 ST F 1 6.722 -0.580 -2.675 1.00 0.00 C +HETATM 194 H18R ST F 1 5.789 -1.050 -2.812 1.00 0.00 H +HETATM 195 H18S ST F 1 7.303 -0.942 -1.806 1.00 0.00 H +HETATM 196 H18T ST F 1 7.293 -0.654 -3.627 1.00 0.00 H +HETATM 197 C117 ST F 1 6.381 0.960 -2.513 1.00 0.00 C +HETATM 198 H17R ST F 1 7.313 1.469 -2.330 1.00 0.00 H +HETATM 199 H17S ST F 1 6.064 1.309 -3.465 1.00 0.00 H +HETATM 200 C116 ST F 1 5.424 1.303 -1.474 1.00 0.00 C +HETATM 201 H16R ST F 1 4.428 1.154 -1.785 1.00 0.00 H +HETATM 202 H16S ST F 1 5.521 2.375 -1.341 1.00 0.00 H +HETATM 203 C115 ST F 1 5.548 0.658 -0.084 1.00 0.00 C +HETATM 204 H15R ST F 1 6.629 0.774 0.235 1.00 0.00 H +HETATM 205 H15S ST F 1 5.327 -0.455 -0.180 1.00 0.00 H +HETATM 206 C114 ST F 1 4.572 1.388 0.808 1.00 0.00 C +HETATM 207 H14R ST F 1 4.702 2.470 0.820 1.00 0.00 H +HETATM 208 H14S ST F 1 3.593 1.089 0.397 1.00 0.00 H +HETATM 209 C113 ST F 1 4.633 0.940 2.222 1.00 0.00 C +HETATM 210 H13R ST F 1 5.639 1.134 2.641 1.00 0.00 H +HETATM 211 H13S ST F 1 4.526 -0.161 2.233 1.00 0.00 H +HETATM 212 C112 ST F 1 3.641 1.615 3.071 1.00 0.00 C +HETATM 213 H12R ST F 1 3.999 2.606 3.357 1.00 0.00 H +HETATM 214 H12S ST F 1 3.593 1.066 4.001 1.00 0.00 H +HETATM 215 C111 ST F 1 2.178 1.488 2.574 1.00 0.00 C +HETATM 216 H11R ST F 1 2.094 2.166 1.779 1.00 0.00 H +HETATM 217 H11S ST F 1 1.484 1.897 3.357 1.00 0.00 H +HETATM 218 C110 ST F 1 1.682 0.023 2.156 1.00 0.00 C +HETATM 219 H10R ST F 1 1.678 -0.658 3.074 1.00 0.00 H +HETATM 220 H10S ST F 1 2.500 -0.391 1.567 1.00 0.00 H +HETATM 221 C19 ST F 1 0.314 0.099 1.385 1.00 0.00 C +HETATM 222 H9R ST F 1 -0.346 0.850 1.746 1.00 0.00 H +HETATM 223 H9S ST F 1 -0.191 -0.813 1.485 1.00 0.00 H +HETATM 224 C18 ST F 1 0.346 0.161 -0.127 1.00 0.00 C +HETATM 225 H8R ST F 1 -0.646 0.016 -0.561 1.00 0.00 H +HETATM 226 H8S ST F 1 1.032 -0.609 -0.477 1.00 0.00 H +HETATM 227 C17 ST F 1 0.843 1.517 -0.640 1.00 0.00 C +HETATM 228 H7R ST F 1 0.299 2.351 -0.275 1.00 0.00 H +HETATM 229 H7S ST F 1 1.856 1.660 -0.450 1.00 0.00 H +HETATM 230 C16 ST F 1 0.854 1.576 -2.183 1.00 0.00 C +HETATM 231 H6R ST F 1 1.530 0.781 -2.507 1.00 0.00 H +HETATM 232 H6S ST F 1 -0.241 1.451 -2.467 1.00 0.00 H +HETATM 233 C15 ST F 1 1.543 2.899 -2.695 1.00 0.00 C +HETATM 234 H5R ST F 1 2.613 2.911 -2.373 1.00 0.00 H +HETATM 235 H5S ST F 1 1.070 3.774 -2.201 1.00 0.00 H +HETATM 236 C14 ST F 1 1.776 3.209 -4.174 1.00 0.00 C +HETATM 237 H4R ST F 1 2.312 4.109 -4.174 1.00 0.00 H +HETATM 238 H4S ST F 1 2.366 2.436 -4.684 1.00 0.00 H +HETATM 239 C13 ST F 1 0.338 3.411 -4.789 1.00 0.00 C +HETATM 240 H3R ST F 1 -0.003 4.456 -4.509 1.00 0.00 H +HETATM 241 H3S ST F 1 -0.405 2.747 -4.381 1.00 0.00 H +HETATM 242 C12 ST F 1 0.415 3.278 -6.299 1.00 0.00 C +HETATM 243 H2R ST F 1 0.995 4.058 -6.676 1.00 0.00 H +HETATM 244 H2S ST F 1 -0.544 3.405 -6.770 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 4 -HETATM 1 H12T LAL A 1 -0.665 0.821 -0.944 1.00 0.00 H -HETATM 2 C112 LAL A 1 -1.663 0.443 -0.667 1.00 0.00 C -HETATM 3 H12R LAL A 1 -1.732 0.341 0.457 1.00 0.00 H -HETATM 4 H12S LAL A 1 -1.740 -0.482 -1.220 1.00 0.00 H -HETATM 5 C111 LAL A 1 -2.614 1.453 -1.180 1.00 0.00 C -HETATM 6 H11R LAL A 1 -2.512 1.473 -2.314 1.00 0.00 H -HETATM 7 H11S LAL A 1 -2.206 2.394 -0.765 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.028 1.302 -0.691 1.00 0.00 C -HETATM 9 H10R LAL A 1 -4.058 1.049 0.393 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.501 0.488 -1.246 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.793 2.579 -0.969 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.629 2.259 -1.592 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.280 3.282 -1.663 1.00 0.00 H -HETATM 14 C18 LAL A 1 -5.230 3.418 0.322 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.725 2.679 0.950 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.902 4.146 0.039 1.00 0.00 H -HETATM 17 C17 LAL A 1 -4.056 4.016 1.028 1.00 0.00 C -HETATM 18 H7R LAL A 1 -4.387 4.894 1.624 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.490 4.536 0.266 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.254 3.128 1.951 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.467 3.745 2.401 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.647 2.430 1.378 1.00 0.00 H -HETATM 23 C15 LAL A 1 -3.969 2.230 3.015 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.241 1.776 3.633 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.642 1.509 2.584 1.00 0.00 H -HETATM 26 C14 LAL A 1 -4.755 3.118 4.075 1.00 0.00 C -HETATM 27 H4R LAL A 1 -4.024 3.626 4.658 1.00 0.00 H -HETATM 28 H4S LAL A 1 -5.417 3.939 3.585 1.00 0.00 H -HETATM 29 C13 LAL A 1 -5.721 2.372 5.008 1.00 0.00 C -HETATM 30 H3R LAL A 1 -6.205 2.958 5.807 1.00 0.00 H -HETATM 31 H3S LAL A 1 -6.485 2.127 4.330 1.00 0.00 H -HETATM 32 C12 LAL A 1 -5.178 1.244 5.870 1.00 0.00 C -HETATM 33 H2R LAL A 1 -5.913 1.016 6.670 1.00 0.00 H -HETATM 34 H2S LAL A 1 -5.060 0.341 5.298 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.997 5.912 0.122 1.00 0.00 H +HETATM 2 C112 LAL A 1 2.960 6.056 0.578 1.00 0.00 C +HETATM 3 H12R LAL A 1 2.386 6.586 -0.130 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.014 6.627 1.509 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.316 4.815 0.965 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.071 4.246 1.501 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.146 4.364 -0.050 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.013 4.953 1.647 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.137 5.206 2.712 1.00 0.00 H +HETATM 10 H10S LAL A 1 0.540 4.000 1.645 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.077 6.027 1.051 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.444 7.061 1.148 1.00 0.00 H +HETATM 13 H9S LAL A 1 -0.787 6.073 1.754 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.342 5.785 -0.441 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.139 4.737 -0.648 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.351 6.246 -1.169 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.774 6.017 -0.781 1.00 0.00 C +HETATM 18 H7R LAL A 1 -1.952 7.123 -0.753 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.458 5.616 -0.026 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.096 5.405 -2.202 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.937 4.356 -2.227 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.377 5.785 -2.939 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.462 5.684 -2.640 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.473 5.740 -3.748 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.626 6.639 -2.241 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.538 4.840 -2.079 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.547 4.828 -1.030 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.578 5.219 -2.327 1.00 0.00 H +HETATM 29 C13 LAL A 1 -4.457 3.303 -2.527 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.526 3.085 -3.116 1.00 0.00 H +HETATM 31 H3S LAL A 1 -5.106 3.101 -3.387 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.520 2.405 -1.306 1.00 0.00 C +HETATM 33 H2R LAL A 1 -4.689 1.369 -1.599 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.369 2.629 -0.689 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.872 1.702 6.492 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.768 2.480 7.385 1.00 0.00 O -HETATM 38 O11 PC B 1 -2.793 1.171 5.973 1.00 0.00 O -HETATM 39 C1 PC B 1 -1.477 1.747 6.374 1.00 0.00 C -HETATM 40 HR PC B 1 -1.458 2.806 6.423 1.00 0.00 H -HETATM 41 HS PC B 1 -1.107 1.307 7.339 1.00 0.00 H -HETATM 42 C2 PC B 1 -0.327 1.390 5.374 1.00 0.00 C -HETATM 43 HX PC B 1 0.612 1.747 5.819 1.00 0.00 H -HETATM 44 C3 PC B 1 -0.727 2.232 4.119 1.00 0.00 C -HETATM 45 HA PC B 1 -1.479 2.993 4.368 1.00 0.00 H -HETATM 46 HB PC B 1 -1.057 1.558 3.329 1.00 0.00 H -HETATM 47 O31 PC B 1 0.463 3.022 3.900 1.00 0.00 O -HETATM 48 P31 PC B 1 0.811 3.414 2.410 1.00 0.00 P -HETATM 49 O32 PC B 1 0.126 4.836 2.220 1.00 0.00 O -HETATM 50 C31 PC B 1 0.492 5.546 1.084 1.00 0.00 C -HETATM 51 H1A PC B 1 1.554 5.901 1.119 1.00 0.00 H -HETATM 52 H1B PC B 1 0.015 6.526 1.180 1.00 0.00 H -HETATM 53 C32 PC B 1 0.017 4.989 -0.220 1.00 0.00 C -HETATM 54 H2A PC B 1 -0.504 5.805 -0.761 1.00 0.00 H -HETATM 55 H2B PC B 1 -0.669 4.253 0.026 1.00 0.00 H -HETATM 56 N31 PC B 1 0.960 4.294 -1.255 1.00 0.00 N -HETATM 57 C33 PC B 1 0.436 2.942 -1.476 1.00 0.00 C -HETATM 58 H3A PC B 1 -0.601 2.999 -1.886 1.00 0.00 H -HETATM 59 H3B PC B 1 0.517 2.410 -0.554 1.00 0.00 H -HETATM 60 H3C PC B 1 1.129 2.395 -2.170 1.00 0.00 H -HETATM 61 C34 PC B 1 1.012 5.032 -2.493 1.00 0.00 C -HETATM 62 H4A PC B 1 1.503 5.945 -2.277 1.00 0.00 H -HETATM 63 H4B PC B 1 0.021 5.178 -2.918 1.00 0.00 H -HETATM 64 H4C PC B 1 1.606 4.346 -3.210 1.00 0.00 H -HETATM 65 C35 PC B 1 2.359 4.267 -0.769 1.00 0.00 C -HETATM 66 H5A PC B 1 2.666 5.244 -0.477 1.00 0.00 H -HETATM 67 H5B PC B 1 2.939 3.978 -1.634 1.00 0.00 H -HETATM 68 H5C PC B 1 2.462 3.663 0.118 1.00 0.00 H -HETATM 69 O33 PC B 1 0.055 2.424 1.619 1.00 0.00 O -HETATM 70 O34 PC B 1 2.222 3.479 2.124 1.00 0.00 O -HETATM 71 O21 PC B 1 -0.368 -0.101 5.103 1.00 0.00 O -HETATM 72 C21 PC B 1 0.531 -0.653 4.263 1.00 0.00 C -HETATM 73 O22 PC B 1 1.444 -0.034 3.692 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.252 2.453 -0.407 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.202 2.134 -0.872 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.437 2.774 0.802 1.00 0.00 O +HETATM 39 C1 PC B 1 -2.334 3.157 1.653 1.00 0.00 C +HETATM 40 HR PC B 1 -2.361 4.262 1.839 1.00 0.00 H +HETATM 41 HS PC B 1 -1.441 2.773 1.206 1.00 0.00 H +HETATM 42 C2 PC B 1 -2.541 2.426 3.001 1.00 0.00 C +HETATM 43 HX PC B 1 -3.444 2.873 3.501 1.00 0.00 H +HETATM 44 C3 PC B 1 -1.342 2.743 3.837 1.00 0.00 C +HETATM 45 HA PC B 1 -1.149 3.769 4.085 1.00 0.00 H +HETATM 46 HB PC B 1 -0.456 2.396 3.298 1.00 0.00 H +HETATM 47 O31 PC B 1 -1.418 1.966 5.027 1.00 0.00 O +HETATM 48 P31 PC B 1 -0.131 1.308 5.725 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.587 0.895 7.220 1.00 0.00 O +HETATM 50 C31 PC B 1 -1.657 0.124 7.486 1.00 0.00 C +HETATM 51 H1A PC B 1 -2.159 -0.113 6.549 1.00 0.00 H +HETATM 52 H1B PC B 1 -2.312 0.721 8.120 1.00 0.00 H +HETATM 53 C32 PC B 1 -1.272 -1.131 8.342 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.156 -1.687 8.687 1.00 0.00 H +HETATM 55 H2B PC B 1 -0.656 -0.825 9.201 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.488 -2.162 7.600 1.00 0.00 N +HETATM 57 C33 PC B 1 -1.051 -2.406 6.268 1.00 0.00 C +HETATM 58 H3A PC B 1 -1.088 -1.499 5.635 1.00 0.00 H +HETATM 59 H3B PC B 1 -2.106 -2.717 6.473 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.495 -3.174 5.772 1.00 0.00 H +HETATM 61 C34 PC B 1 0.909 -1.775 7.452 1.00 0.00 C +HETATM 62 H4A PC B 1 0.787 -0.832 6.903 1.00 0.00 H +HETATM 63 H4B PC B 1 1.412 -2.495 6.827 1.00 0.00 H +HETATM 64 H4C PC B 1 1.416 -1.620 8.418 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.462 -3.474 8.311 1.00 0.00 C +HETATM 66 H5A PC B 1 0.008 -3.314 9.370 1.00 0.00 H +HETATM 67 H5B PC B 1 0.106 -4.194 7.787 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.459 -3.810 8.445 1.00 0.00 H +HETATM 69 O33 PC B 1 0.918 2.352 5.778 1.00 0.00 O +HETATM 70 O34 PC B 1 0.106 0.031 5.064 1.00 0.00 O +HETATM 71 O21 PC B 1 -2.757 1.002 2.779 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.406 0.326 3.731 1.00 0.00 C +HETATM 73 O22 PC B 1 -3.951 0.719 4.733 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 0.822 -4.743 -3.410 1.00 0.00 H -HETATM 76 C114 MY C 1 0.325 -5.567 -3.864 1.00 0.00 C -HETATM 77 H14R MY C 1 1.056 -6.317 -4.256 1.00 0.00 H -HETATM 78 H14S MY C 1 -0.117 -5.103 -4.790 1.00 0.00 H -HETATM 79 C113 MY C 1 -0.776 -6.127 -2.960 1.00 0.00 C -HETATM 80 H13R MY C 1 -0.333 -6.399 -2.028 1.00 0.00 H -HETATM 81 H13S MY C 1 -1.201 -7.068 -3.268 1.00 0.00 H -HETATM 82 C112 MY C 1 -1.851 -5.117 -2.672 1.00 0.00 C -HETATM 83 H12R MY C 1 -2.439 -4.838 -3.549 1.00 0.00 H -HETATM 84 H12S MY C 1 -1.417 -4.148 -2.252 1.00 0.00 H -HETATM 85 C111 MY C 1 -2.786 -5.764 -1.756 1.00 0.00 C -HETATM 86 H11R MY C 1 -2.261 -5.926 -0.784 1.00 0.00 H -HETATM 87 H11S MY C 1 -3.053 -6.727 -2.147 1.00 0.00 H -HETATM 88 C110 MY C 1 -4.084 -4.899 -1.614 1.00 0.00 C -HETATM 89 H10R MY C 1 -4.702 -5.038 -2.478 1.00 0.00 H -HETATM 90 H10S MY C 1 -3.802 -3.804 -1.690 1.00 0.00 H -HETATM 91 C19 MY C 1 -4.820 -5.112 -0.298 1.00 0.00 C -HETATM 92 H9R MY C 1 -4.132 -5.451 0.465 1.00 0.00 H -HETATM 93 H9S MY C 1 -5.671 -5.854 -0.340 1.00 0.00 H -HETATM 94 C18 MY C 1 -5.422 -3.818 0.185 1.00 0.00 C -HETATM 95 H8R MY C 1 -6.395 -4.040 0.592 1.00 0.00 H -HETATM 96 H8S MY C 1 -5.533 -3.134 -0.740 1.00 0.00 H -HETATM 97 C17 MY C 1 -4.571 -3.034 1.244 1.00 0.00 C -HETATM 98 H7R MY C 1 -4.250 -3.713 2.072 1.00 0.00 H -HETATM 99 H7S MY C 1 -5.205 -2.286 1.603 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.379 -2.296 0.682 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.132 -1.396 1.277 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.526 -1.934 -0.311 1.00 0.00 H -HETATM 103 C15 MY C 1 -2.069 -3.087 0.692 1.00 0.00 C -HETATM 104 H5R MY C 1 -1.411 -2.517 -0.029 1.00 0.00 H -HETATM 105 H5S MY C 1 -2.331 -4.050 0.344 1.00 0.00 H -HETATM 106 C14 MY C 1 -1.332 -3.140 1.994 1.00 0.00 C -HETATM 107 H4R MY C 1 -0.506 -3.853 1.972 1.00 0.00 H -HETATM 108 H4S MY C 1 -1.955 -3.624 2.769 1.00 0.00 H -HETATM 109 C13 MY C 1 -0.607 -1.891 2.469 1.00 0.00 C -HETATM 110 H3R MY C 1 -1.309 -1.087 2.463 1.00 0.00 H -HETATM 111 H3S MY C 1 0.307 -1.683 1.844 1.00 0.00 H -HETATM 112 C12 MY C 1 0.069 -2.018 3.828 1.00 0.00 C -HETATM 113 H2R MY C 1 0.926 -2.666 3.816 1.00 0.00 H -HETATM 114 H2S MY C 1 -0.448 -2.480 4.559 1.00 0.00 H +HETATM 75 H14T MY C 1 -3.945 -6.988 1.029 1.00 0.00 H +HETATM 76 C114 MY C 1 -3.649 -6.321 0.249 1.00 0.00 C +HETATM 77 H14R MY C 1 -2.649 -5.929 0.416 1.00 0.00 H +HETATM 78 H14S MY C 1 -4.346 -5.472 0.273 1.00 0.00 H +HETATM 79 C113 MY C 1 -3.601 -7.008 -1.100 1.00 0.00 C +HETATM 80 H13R MY C 1 -4.608 -7.486 -1.291 1.00 0.00 H +HETATM 81 H13S MY C 1 -2.838 -7.812 -1.082 1.00 0.00 H +HETATM 82 C112 MY C 1 -3.353 -6.067 -2.297 1.00 0.00 C +HETATM 83 H12R MY C 1 -4.288 -5.541 -2.391 1.00 0.00 H +HETATM 84 H12S MY C 1 -3.153 -6.602 -3.182 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.145 -5.103 -2.191 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.267 -5.728 -2.362 1.00 0.00 H +HETATM 87 H11S MY C 1 -1.989 -4.549 -1.226 1.00 0.00 H +HETATM 88 C110 MY C 1 -2.065 -4.122 -3.359 1.00 0.00 C +HETATM 89 H10R MY C 1 -1.810 -4.663 -4.238 1.00 0.00 H +HETATM 90 H10S MY C 1 -1.135 -3.431 -3.241 1.00 0.00 H +HETATM 91 C19 MY C 1 -3.296 -3.210 -3.541 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.104 -3.646 -4.041 1.00 0.00 H +HETATM 93 H9S MY C 1 -2.812 -2.390 -4.081 1.00 0.00 H +HETATM 94 C18 MY C 1 -3.734 -2.562 -2.230 1.00 0.00 C +HETATM 95 H8R MY C 1 -4.082 -3.304 -1.540 1.00 0.00 H +HETATM 96 H8S MY C 1 -4.614 -1.912 -2.327 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.757 -1.549 -1.576 1.00 0.00 C +HETATM 98 H7R MY C 1 -2.923 -0.612 -1.974 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.651 -1.791 -1.722 1.00 0.00 H +HETATM 100 C16 MY C 1 -2.869 -1.201 -0.072 1.00 0.00 C +HETATM 101 H6R MY C 1 -2.299 -0.271 0.095 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.300 -1.969 0.494 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.263 -1.000 0.542 1.00 0.00 C +HETATM 104 H5R MY C 1 -4.970 -0.717 -0.250 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.416 -0.027 1.045 1.00 0.00 H +HETATM 106 C14 MY C 1 -4.766 -2.067 1.529 1.00 0.00 C +HETATM 107 H4R MY C 1 -4.277 -3.003 1.305 1.00 0.00 H +HETATM 108 H4S MY C 1 -5.775 -2.236 1.254 1.00 0.00 H +HETATM 109 C13 MY C 1 -4.664 -1.632 3.036 1.00 0.00 C +HETATM 110 H3R MY C 1 -4.971 -2.536 3.598 1.00 0.00 H +HETATM 111 H3S MY C 1 -5.470 -0.924 3.283 1.00 0.00 H +HETATM 112 C12 MY C 1 -3.291 -1.128 3.416 1.00 0.00 C +HETATM 113 H2R MY C 1 -2.881 -1.609 4.267 1.00 0.00 H +HETATM 114 H2S MY C 1 -2.451 -1.250 2.621 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.258 -1.251 -5.594 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.987 -1.623 -6.328 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.271 -1.458 -6.029 1.00 0.00 H -HETATM 119 H16T PA D 1 -1.386 -0.187 -5.502 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.380 -1.834 -4.248 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.147 -2.882 -4.318 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.581 -1.392 -3.726 1.00 0.00 H -HETATM 123 C114 PA D 1 -2.736 -1.608 -3.563 1.00 0.00 C -HETATM 124 H14R PA D 1 -2.694 -1.981 -2.492 1.00 0.00 H -HETATM 125 H14S PA D 1 -3.001 -0.492 -3.574 1.00 0.00 H -HETATM 126 C113 PA D 1 -3.895 -2.227 -4.255 1.00 0.00 C -HETATM 127 H13R PA D 1 -3.824 -3.303 -4.093 1.00 0.00 H -HETATM 128 H13S PA D 1 -3.719 -2.098 -5.322 1.00 0.00 H -HETATM 129 C112 PA D 1 -5.255 -1.654 -3.758 1.00 0.00 C -HETATM 130 H12R PA D 1 -5.988 -2.252 -4.263 1.00 0.00 H -HETATM 131 H12S PA D 1 -5.396 -2.008 -2.683 1.00 0.00 H -HETATM 132 C111 PA D 1 -5.596 -0.161 -3.955 1.00 0.00 C -HETATM 133 H11R PA D 1 -5.070 0.362 -3.163 1.00 0.00 H -HETATM 134 H11S PA D 1 -6.707 -0.186 -3.817 1.00 0.00 H -HETATM 135 C110 PA D 1 -5.158 0.415 -5.317 1.00 0.00 C -HETATM 136 H10R PA D 1 -4.111 0.164 -5.447 1.00 0.00 H -HETATM 137 H10S PA D 1 -5.672 -0.076 -6.163 1.00 0.00 H -HETATM 138 C19 PA D 1 -5.286 1.950 -5.465 1.00 0.00 C -HETATM 139 H9R PA D 1 -5.784 2.328 -4.516 1.00 0.00 H -HETATM 140 H9S PA D 1 -6.008 2.115 -6.250 1.00 0.00 H -HETATM 141 C18 PA D 1 -4.033 2.720 -5.691 1.00 0.00 C -HETATM 142 H8R PA D 1 -4.126 3.796 -5.936 1.00 0.00 H -HETATM 143 H8S PA D 1 -3.543 2.335 -6.594 1.00 0.00 H -HETATM 144 C17 PA D 1 -3.053 2.549 -4.525 1.00 0.00 C -HETATM 145 H7R PA D 1 -2.982 1.472 -4.350 1.00 0.00 H -HETATM 146 H7S PA D 1 -3.537 2.870 -3.606 1.00 0.00 H -HETATM 147 C16 PA D 1 -1.704 3.131 -4.689 1.00 0.00 C -HETATM 148 H6R PA D 1 -1.158 2.890 -3.791 1.00 0.00 H -HETATM 149 H6S PA D 1 -1.924 4.180 -4.667 1.00 0.00 H -HETATM 150 C15 PA D 1 -0.913 2.776 -5.962 1.00 0.00 C -HETATM 151 H5R PA D 1 -1.405 3.243 -6.743 1.00 0.00 H -HETATM 152 H5S PA D 1 -0.846 1.701 -6.077 1.00 0.00 H -HETATM 153 C14 PA D 1 0.474 3.347 -5.969 1.00 0.00 C -HETATM 154 H4R PA D 1 0.588 4.361 -5.717 1.00 0.00 H -HETATM 155 H4S PA D 1 0.860 3.369 -7.062 1.00 0.00 H -HETATM 156 C13 PA D 1 1.432 2.415 -5.137 1.00 0.00 C -HETATM 157 H3R PA D 1 1.208 2.492 -4.108 1.00 0.00 H -HETATM 158 H3S PA D 1 1.309 1.378 -5.392 1.00 0.00 H -HETATM 159 C12 PA D 1 2.897 2.797 -5.263 1.00 0.00 C -HETATM 160 H2R PA D 1 3.019 3.803 -4.877 1.00 0.00 H -HETATM 161 H2S PA D 1 3.405 2.747 -6.252 1.00 0.00 H +HETATM 116 C116 PA D 1 6.464 -3.982 -0.583 1.00 0.00 C +HETATM 117 H16R PA D 1 5.595 -4.335 -1.176 1.00 0.00 H +HETATM 118 H16S PA D 1 7.074 -4.815 -0.200 1.00 0.00 H +HETATM 119 H16T PA D 1 7.115 -3.387 -1.283 1.00 0.00 H +HETATM 120 C115 PA D 1 5.967 -3.085 0.461 1.00 0.00 C +HETATM 121 H15R PA D 1 5.297 -2.296 0.095 1.00 0.00 H +HETATM 122 H15S PA D 1 6.885 -2.507 0.841 1.00 0.00 H +HETATM 123 C114 PA D 1 5.310 -3.936 1.592 1.00 0.00 C +HETATM 124 H14R PA D 1 6.166 -4.502 2.111 1.00 0.00 H +HETATM 125 H14S PA D 1 4.526 -4.573 1.150 1.00 0.00 H +HETATM 126 C113 PA D 1 4.606 -3.045 2.650 1.00 0.00 C +HETATM 127 H13R PA D 1 3.705 -2.645 2.059 1.00 0.00 H +HETATM 128 H13S PA D 1 5.257 -2.163 2.907 1.00 0.00 H +HETATM 129 C112 PA D 1 4.282 -3.995 3.862 1.00 0.00 C +HETATM 130 H12R PA D 1 4.045 -5.034 3.511 1.00 0.00 H +HETATM 131 H12S PA D 1 5.219 -4.238 4.302 1.00 0.00 H +HETATM 132 C111 PA D 1 3.138 -3.636 4.869 1.00 0.00 C +HETATM 133 H11R PA D 1 3.137 -2.599 5.058 1.00 0.00 H +HETATM 134 H11S PA D 1 3.461 -4.200 5.821 1.00 0.00 H +HETATM 135 C110 PA D 1 1.748 -4.083 4.428 1.00 0.00 C +HETATM 136 H10R PA D 1 1.098 -3.997 5.319 1.00 0.00 H +HETATM 137 H10S PA D 1 1.674 -5.182 4.182 1.00 0.00 H +HETATM 138 C19 PA D 1 0.986 -3.321 3.408 1.00 0.00 C +HETATM 139 H9R PA D 1 1.673 -3.127 2.568 1.00 0.00 H +HETATM 140 H9S PA D 1 0.656 -2.310 3.815 1.00 0.00 H +HETATM 141 C18 PA D 1 -0.268 -3.903 2.762 1.00 0.00 C +HETATM 142 H8R PA D 1 -0.984 -3.235 3.135 1.00 0.00 H +HETATM 143 H8S PA D 1 -0.696 -4.855 3.026 1.00 0.00 H +HETATM 144 C17 PA D 1 -0.248 -3.894 1.213 1.00 0.00 C +HETATM 145 H7R PA D 1 -0.190 -2.861 0.807 1.00 0.00 H +HETATM 146 H7S PA D 1 -1.184 -4.180 0.706 1.00 0.00 H +HETATM 147 C16 PA D 1 0.815 -4.745 0.481 1.00 0.00 C +HETATM 148 H6R PA D 1 0.424 -5.755 0.372 1.00 0.00 H +HETATM 149 H6S PA D 1 1.695 -4.878 1.169 1.00 0.00 H +HETATM 150 C15 PA D 1 1.221 -4.230 -0.877 1.00 0.00 C +HETATM 151 H5R PA D 1 0.460 -3.703 -1.397 1.00 0.00 H +HETATM 152 H5S PA D 1 1.493 -5.062 -1.590 1.00 0.00 H +HETATM 153 C14 PA D 1 2.509 -3.338 -0.870 1.00 0.00 C +HETATM 154 H4R PA D 1 3.404 -3.909 -0.631 1.00 0.00 H +HETATM 155 H4S PA D 1 2.418 -2.692 0.043 1.00 0.00 H +HETATM 156 C13 PA D 1 2.679 -2.357 -2.009 1.00 0.00 C +HETATM 157 H3R PA D 1 1.802 -1.733 -2.174 1.00 0.00 H +HETATM 158 H3S PA D 1 3.528 -1.650 -1.716 1.00 0.00 H +HETATM 159 C12 PA D 1 3.074 -2.917 -3.354 1.00 0.00 C +HETATM 160 H2R PA D 1 4.092 -3.303 -3.322 1.00 0.00 H +HETATM 161 H2S PA D 1 2.488 -3.825 -3.712 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.655 1.856 -4.392 1.00 0.00 C -HETATM 164 O12 PE E 1 4.121 2.254 -3.345 1.00 0.00 O -HETATM 165 O11 PE E 1 3.752 0.565 -4.792 1.00 0.00 O -HETATM 166 C1 PE E 1 4.330 -0.462 -3.978 1.00 0.00 C -HETATM 167 HR PE E 1 5.421 -0.456 -4.028 1.00 0.00 H -HETATM 168 HS PE E 1 4.010 -0.217 -2.971 1.00 0.00 H -HETATM 169 C2 PE E 1 3.717 -1.831 -4.330 1.00 0.00 C -HETATM 170 HX PE E 1 3.967 -2.094 -5.369 1.00 0.00 H -HETATM 171 C3 PE E 1 2.200 -1.816 -4.114 1.00 0.00 C -HETATM 172 HA PE E 1 1.688 -2.566 -4.632 1.00 0.00 H -HETATM 173 HB PE E 1 1.759 -0.865 -4.391 1.00 0.00 H -HETATM 174 O31 PE E 1 1.911 -2.127 -2.780 1.00 0.00 O -HETATM 175 P31 PE E 1 1.889 -0.973 -1.599 1.00 0.00 P -HETATM 176 O32 PE E 1 3.295 -1.022 -0.822 1.00 0.00 O -HETATM 177 C31 PE E 1 3.963 0.133 -0.369 1.00 0.00 C -HETATM 178 H1A PE E 1 4.602 0.661 -1.184 1.00 0.00 H -HETATM 179 H1B PE E 1 4.645 -0.074 0.413 1.00 0.00 H -HETATM 180 C32 PE E 1 2.977 1.146 0.249 1.00 0.00 C -HETATM 181 H2A PE E 1 3.419 1.966 0.948 1.00 0.00 H -HETATM 182 H2B PE E 1 2.556 1.686 -0.595 1.00 0.00 H -HETATM 183 N31 PE E 1 1.939 0.473 1.103 1.00 0.00 N -HETATM 184 HN1A PE E 1 2.198 0.199 2.079 1.00 0.00 H -HETATM 185 HN1B PE E 1 1.127 1.205 1.274 1.00 0.00 H -HETATM 186 HN1C PE E 1 1.547 -0.382 0.656 1.00 0.00 H -HETATM 187 O33 PE E 1 0.820 -1.323 -0.598 1.00 0.00 O -HETATM 188 O34 PE E 1 1.837 0.349 -2.213 1.00 0.00 O -HETATM 189 O21 PE E 1 4.290 -2.833 -3.488 1.00 0.00 O -HETATM 190 C21 PE E 1 3.889 -4.075 -3.864 1.00 0.00 C -HETATM 191 O22 PE E 1 3.526 -4.401 -4.969 1.00 0.00 O +HETATM 163 C11 PE E 1 2.951 -1.769 -4.355 1.00 0.00 C +HETATM 164 O12 PE E 1 3.479 -0.689 -4.273 1.00 0.00 O +HETATM 165 O11 PE E 1 2.151 -2.048 -5.391 1.00 0.00 O +HETATM 166 C1 PE E 1 1.649 -1.002 -6.330 1.00 0.00 C +HETATM 167 HR PE E 1 1.303 -1.581 -7.120 1.00 0.00 H +HETATM 168 HS PE E 1 2.549 -0.376 -6.571 1.00 0.00 H +HETATM 169 C2 PE E 1 0.576 -0.162 -5.576 1.00 0.00 C +HETATM 170 HX PE E 1 0.870 0.098 -4.566 1.00 0.00 H +HETATM 171 C3 PE E 1 -0.714 -0.956 -5.432 1.00 0.00 C +HETATM 172 HA PE E 1 -0.313 -1.806 -4.873 1.00 0.00 H +HETATM 173 HB PE E 1 -1.119 -1.268 -6.400 1.00 0.00 H +HETATM 174 O31 PE E 1 -1.666 -0.315 -4.615 1.00 0.00 O +HETATM 175 P31 PE E 1 -2.917 0.385 -5.245 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.768 1.958 -4.908 1.00 0.00 O +HETATM 177 C31 PE E 1 -3.141 2.938 -5.877 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.558 2.792 -6.809 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.906 3.876 -5.379 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.632 3.070 -6.120 1.00 0.00 C +HETATM 181 H2A PE E 1 -5.034 3.561 -5.189 1.00 0.00 H +HETATM 182 H2B PE E 1 -4.797 3.683 -6.967 1.00 0.00 H +HETATM 183 N31 PE E 1 -5.311 1.708 -6.316 1.00 0.00 N +HETATM 184 HN1A PE E 1 -5.374 1.143 -5.436 1.00 0.00 H +HETATM 185 HN1B PE E 1 -6.216 1.746 -6.773 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.591 1.123 -6.831 1.00 0.00 H +HETATM 187 O33 PE E 1 -4.175 -0.006 -4.574 1.00 0.00 O +HETATM 188 O34 PE E 1 -2.838 0.352 -6.746 1.00 0.00 O +HETATM 189 O21 PE E 1 0.211 1.080 -6.238 1.00 0.00 O +HETATM 190 C21 PE E 1 1.044 1.991 -6.744 1.00 0.00 C +HETATM 191 O22 PE E 1 2.025 1.722 -7.401 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 2.887 -1.934 7.231 1.00 0.00 C -HETATM 194 H18R ST F 1 3.903 -2.148 6.958 1.00 0.00 H -HETATM 195 H18S ST F 1 2.245 -2.638 6.761 1.00 0.00 H -HETATM 196 H18T ST F 1 2.643 -2.039 8.297 1.00 0.00 H -HETATM 197 C117 ST F 1 2.482 -0.518 6.842 1.00 0.00 C -HETATM 198 H17R ST F 1 1.445 -0.409 6.991 1.00 0.00 H -HETATM 199 H17S ST F 1 2.697 -0.405 5.782 1.00 0.00 H -HETATM 200 C116 ST F 1 3.228 0.566 7.647 1.00 0.00 C -HETATM 201 H16R ST F 1 4.319 0.416 7.624 1.00 0.00 H -HETATM 202 H16S ST F 1 2.900 0.213 8.625 1.00 0.00 H -HETATM 203 C115 ST F 1 2.982 2.037 7.420 1.00 0.00 C -HETATM 204 H15R ST F 1 3.525 2.524 8.257 1.00 0.00 H -HETATM 205 H15S ST F 1 1.909 2.283 7.603 1.00 0.00 H -HETATM 206 C114 ST F 1 3.257 2.511 6.034 1.00 0.00 C -HETATM 207 H14R ST F 1 2.562 3.285 5.761 1.00 0.00 H -HETATM 208 H14S ST F 1 2.943 1.758 5.345 1.00 0.00 H -HETATM 209 C113 ST F 1 4.710 3.061 5.700 1.00 0.00 C -HETATM 210 H13R ST F 1 5.417 2.449 6.216 1.00 0.00 H -HETATM 211 H13S ST F 1 4.872 4.044 6.089 1.00 0.00 H -HETATM 212 C112 ST F 1 4.941 3.020 4.189 1.00 0.00 C -HETATM 213 H12R ST F 1 5.644 3.776 3.882 1.00 0.00 H -HETATM 214 H12S ST F 1 4.032 3.256 3.616 1.00 0.00 H -HETATM 215 C111 ST F 1 5.511 1.698 3.594 1.00 0.00 C -HETATM 216 H11R ST F 1 6.586 1.649 4.013 1.00 0.00 H -HETATM 217 H11S ST F 1 5.670 1.839 2.499 1.00 0.00 H -HETATM 218 C110 ST F 1 4.824 0.379 3.758 1.00 0.00 C -HETATM 219 H10R ST F 1 4.655 0.111 4.780 1.00 0.00 H -HETATM 220 H10S ST F 1 3.811 0.461 3.362 1.00 0.00 H -HETATM 221 C19 ST F 1 5.452 -0.812 3.039 1.00 0.00 C -HETATM 222 H9R ST F 1 6.275 -1.166 3.608 1.00 0.00 H -HETATM 223 H9S ST F 1 5.761 -0.447 2.073 1.00 0.00 H -HETATM 224 C18 ST F 1 4.526 -2.001 2.845 1.00 0.00 C -HETATM 225 H8R ST F 1 3.981 -2.256 3.778 1.00 0.00 H -HETATM 226 H8S ST F 1 3.834 -1.563 2.114 1.00 0.00 H -HETATM 227 C17 ST F 1 5.150 -3.321 2.199 1.00 0.00 C -HETATM 228 H7R ST F 1 5.764 -3.696 2.955 1.00 0.00 H -HETATM 229 H7S ST F 1 4.344 -4.028 2.042 1.00 0.00 H -HETATM 230 C16 ST F 1 5.928 -3.092 0.925 1.00 0.00 C -HETATM 231 H6R ST F 1 6.788 -2.472 1.145 1.00 0.00 H -HETATM 232 H6S ST F 1 5.412 -2.322 0.252 1.00 0.00 H -HETATM 233 C15 ST F 1 6.429 -4.282 0.202 1.00 0.00 C -HETATM 234 H5R ST F 1 7.566 -4.194 0.105 1.00 0.00 H -HETATM 235 H5S ST F 1 6.107 -5.241 0.643 1.00 0.00 H -HETATM 236 C14 ST F 1 5.885 -4.387 -1.213 1.00 0.00 C -HETATM 237 H4R ST F 1 6.375 -5.258 -1.596 1.00 0.00 H -HETATM 238 H4S ST F 1 6.174 -3.517 -1.793 1.00 0.00 H -HETATM 239 C13 ST F 1 4.379 -4.517 -1.318 1.00 0.00 C -HETATM 240 H3R ST F 1 3.942 -3.556 -1.133 1.00 0.00 H -HETATM 241 H3S ST F 1 4.077 -5.177 -0.508 1.00 0.00 H -HETATM 242 C12 ST F 1 3.913 -5.118 -2.706 1.00 0.00 C -HETATM 243 H2R ST F 1 4.348 -6.016 -2.977 1.00 0.00 H -HETATM 244 H2S ST F 1 2.865 -5.350 -2.598 1.00 0.00 H +HETATM 193 C118 ST F 1 6.880 -0.624 -2.588 1.00 0.00 C +HETATM 194 H18R ST F 1 6.036 -1.188 -2.909 1.00 0.00 H +HETATM 195 H18S ST F 1 7.069 -0.993 -1.549 1.00 0.00 H +HETATM 196 H18T ST F 1 7.704 -0.900 -3.236 1.00 0.00 H +HETATM 197 C117 ST F 1 6.517 0.890 -2.644 1.00 0.00 C +HETATM 198 H17R ST F 1 7.531 1.355 -2.541 1.00 0.00 H +HETATM 199 H17S ST F 1 6.192 1.328 -3.652 1.00 0.00 H +HETATM 200 C116 ST F 1 5.568 1.367 -1.540 1.00 0.00 C +HETATM 201 H16R ST F 1 4.590 0.905 -1.748 1.00 0.00 H +HETATM 202 H16S ST F 1 5.450 2.390 -1.610 1.00 0.00 H +HETATM 203 C115 ST F 1 5.819 1.065 -0.115 1.00 0.00 C +HETATM 204 H15R ST F 1 6.682 1.590 0.342 1.00 0.00 H +HETATM 205 H15S ST F 1 6.149 0.039 0.028 1.00 0.00 H +HETATM 206 C114 ST F 1 4.606 1.312 0.835 1.00 0.00 C +HETATM 207 H14R ST F 1 4.447 2.389 0.889 1.00 0.00 H +HETATM 208 H14S ST F 1 3.700 0.859 0.417 1.00 0.00 H +HETATM 209 C113 ST F 1 4.834 0.770 2.215 1.00 0.00 C +HETATM 210 H13R ST F 1 5.773 0.880 2.693 1.00 0.00 H +HETATM 211 H13S ST F 1 4.749 -0.306 2.099 1.00 0.00 H +HETATM 212 C112 ST F 1 3.831 1.232 3.223 1.00 0.00 C +HETATM 213 H12R ST F 1 4.158 2.221 3.598 1.00 0.00 H +HETATM 214 H12S ST F 1 3.940 0.621 4.095 1.00 0.00 H +HETATM 215 C111 ST F 1 2.355 1.268 2.877 1.00 0.00 C +HETATM 216 H11R ST F 1 2.114 2.093 2.253 1.00 0.00 H +HETATM 217 H11S ST F 1 1.924 1.592 3.830 1.00 0.00 H +HETATM 218 C110 ST F 1 1.791 -0.064 2.488 1.00 0.00 C +HETATM 219 H10R ST F 1 1.743 -0.561 3.509 1.00 0.00 H +HETATM 220 H10S ST F 1 2.417 -0.713 1.897 1.00 0.00 H +HETATM 221 C19 ST F 1 0.455 0.100 1.748 1.00 0.00 C +HETATM 222 H9R ST F 1 -0.102 0.953 2.069 1.00 0.00 H +HETATM 223 H9S ST F 1 -0.055 -0.824 1.962 1.00 0.00 H +HETATM 224 C18 ST F 1 0.564 0.233 0.225 1.00 0.00 C +HETATM 225 H8R ST F 1 -0.421 -0.032 -0.325 1.00 0.00 H +HETATM 226 H8S ST F 1 1.283 -0.461 -0.275 1.00 0.00 H +HETATM 227 C17 ST F 1 1.033 1.666 -0.319 1.00 0.00 C +HETATM 228 H7R ST F 1 0.331 2.463 0.022 1.00 0.00 H +HETATM 229 H7S ST F 1 1.972 1.884 0.104 1.00 0.00 H +HETATM 230 C16 ST F 1 1.092 1.715 -1.865 1.00 0.00 C +HETATM 231 H6R ST F 1 1.786 0.933 -2.002 1.00 0.00 H +HETATM 232 H6S ST F 1 0.132 1.455 -2.285 1.00 0.00 H +HETATM 233 C15 ST F 1 1.602 3.071 -2.330 1.00 0.00 C +HETATM 234 H5R ST F 1 2.525 3.241 -1.751 1.00 0.00 H +HETATM 235 H5S ST F 1 0.930 3.881 -2.031 1.00 0.00 H +HETATM 236 C14 ST F 1 1.807 3.174 -3.802 1.00 0.00 C +HETATM 237 H4R ST F 1 2.462 4.007 -4.026 1.00 0.00 H +HETATM 238 H4S ST F 1 2.358 2.310 -4.219 1.00 0.00 H +HETATM 239 C13 ST F 1 0.499 3.323 -4.616 1.00 0.00 C +HETATM 240 H3R ST F 1 0.017 4.237 -4.384 1.00 0.00 H +HETATM 241 H3S ST F 1 -0.211 2.554 -4.437 1.00 0.00 H +HETATM 242 C12 ST F 1 0.764 3.349 -6.146 1.00 0.00 C +HETATM 243 H2R ST F 1 1.505 3.999 -6.448 1.00 0.00 H +HETATM 244 H2S ST F 1 -0.065 3.906 -6.605 1.00 0.00 H TER 245 ST F 1 ENDMDL MODEL 5 -HETATM 1 H12T LAL A 1 -0.711 0.525 -0.488 1.00 0.00 H -HETATM 2 C112 LAL A 1 -1.762 0.337 -0.402 1.00 0.00 C -HETATM 3 H12R LAL A 1 -1.975 0.063 0.619 1.00 0.00 H -HETATM 4 H12S LAL A 1 -1.972 -0.540 -0.887 1.00 0.00 H -HETATM 5 C111 LAL A 1 -2.688 1.504 -0.991 1.00 0.00 C -HETATM 6 H11R LAL A 1 -2.581 1.577 -2.064 1.00 0.00 H -HETATM 7 H11S LAL A 1 -2.218 2.429 -0.635 1.00 0.00 H -HETATM 8 C110 LAL A 1 -4.125 1.318 -0.554 1.00 0.00 C -HETATM 9 H10R LAL A 1 -4.205 1.019 0.525 1.00 0.00 H -HETATM 10 H10S LAL A 1 -4.609 0.499 -1.108 1.00 0.00 H -HETATM 11 C19 LAL A 1 -4.895 2.609 -0.893 1.00 0.00 C -HETATM 12 H9R LAL A 1 -5.916 2.461 -1.302 1.00 0.00 H -HETATM 13 H9S LAL A 1 -4.337 3.081 -1.722 1.00 0.00 H -HETATM 14 C18 LAL A 1 -5.130 3.557 0.280 1.00 0.00 C -HETATM 15 H8R LAL A 1 -5.860 3.059 1.024 1.00 0.00 H -HETATM 16 H8S LAL A 1 -5.699 4.366 -0.042 1.00 0.00 H -HETATM 17 C17 LAL A 1 -3.860 3.981 1.031 1.00 0.00 C -HETATM 18 H7R LAL A 1 -4.268 4.915 1.509 1.00 0.00 H -HETATM 19 H7S LAL A 1 -3.108 4.481 0.477 1.00 0.00 H -HETATM 20 C16 LAL A 1 -3.122 3.079 2.035 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.475 3.760 2.612 1.00 0.00 H -HETATM 22 H6S LAL A 1 -2.453 2.453 1.525 1.00 0.00 H -HETATM 23 C15 LAL A 1 -4.120 2.350 2.967 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.524 1.646 3.543 1.00 0.00 H -HETATM 25 H5S LAL A 1 -4.841 1.756 2.449 1.00 0.00 H -HETATM 26 C14 LAL A 1 -4.782 3.246 4.022 1.00 0.00 C -HETATM 27 H4R LAL A 1 -4.138 3.870 4.605 1.00 0.00 H -HETATM 28 H4S LAL A 1 -5.411 3.979 3.476 1.00 0.00 H -HETATM 29 C13 LAL A 1 -5.743 2.397 4.962 1.00 0.00 C -HETATM 30 H3R LAL A 1 -6.096 3.170 5.701 1.00 0.00 H -HETATM 31 H3S LAL A 1 -6.577 2.141 4.320 1.00 0.00 H -HETATM 32 C12 LAL A 1 -5.067 1.240 5.674 1.00 0.00 C -HETATM 33 H2R LAL A 1 -5.868 0.697 6.276 1.00 0.00 H -HETATM 34 H2S LAL A 1 -4.730 0.562 4.864 1.00 0.00 H +HETATM 1 H12T LAL A 1 3.801 6.019 -0.119 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.040 6.327 0.685 1.00 0.00 C +HETATM 3 H12R LAL A 1 2.498 7.082 0.132 1.00 0.00 H +HETATM 4 H12S LAL A 1 3.597 6.781 1.506 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.248 5.154 1.254 1.00 0.00 C +HETATM 6 H11R LAL A 1 2.769 4.522 1.913 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.022 4.434 0.435 1.00 0.00 H +HETATM 8 C110 LAL A 1 0.981 5.503 1.911 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.124 6.173 2.802 1.00 0.00 H +HETATM 10 H10S LAL A 1 0.634 4.604 2.351 1.00 0.00 H +HETATM 11 C19 LAL A 1 -0.176 6.089 0.986 1.00 0.00 C +HETATM 12 H9R LAL A 1 0.065 7.065 0.636 1.00 0.00 H +HETATM 13 H9S LAL A 1 -1.021 6.251 1.614 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.527 5.310 -0.285 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.737 4.242 -0.068 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.354 5.285 -1.001 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.767 5.820 -0.968 1.00 0.00 C +HETATM 18 H7R LAL A 1 -1.658 6.899 -1.113 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.541 5.664 -0.274 1.00 0.00 H +HETATM 20 C16 LAL A 1 -2.089 5.320 -2.347 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.802 4.331 -2.447 1.00 0.00 H +HETATM 22 H6S LAL A 1 -1.417 5.899 -3.027 1.00 0.00 H +HETATM 23 C15 LAL A 1 -3.530 5.481 -2.814 1.00 0.00 C +HETATM 24 H5R LAL A 1 -3.542 5.153 -3.871 1.00 0.00 H +HETATM 25 H5S LAL A 1 -3.827 6.515 -2.741 1.00 0.00 H +HETATM 26 C14 LAL A 1 -4.516 4.607 -1.979 1.00 0.00 C +HETATM 27 H4R LAL A 1 -4.359 4.766 -0.907 1.00 0.00 H +HETATM 28 H4S LAL A 1 -5.615 4.841 -2.229 1.00 0.00 H +HETATM 29 C13 LAL A 1 -4.568 3.195 -2.316 1.00 0.00 C +HETATM 30 H3R LAL A 1 -3.663 2.933 -3.005 1.00 0.00 H +HETATM 31 H3S LAL A 1 -5.352 2.914 -3.049 1.00 0.00 H +HETATM 32 C12 LAL A 1 -4.528 2.327 -1.100 1.00 0.00 C +HETATM 33 H2R LAL A 1 -4.679 1.300 -1.526 1.00 0.00 H +HETATM 34 H2S LAL A 1 -5.404 2.402 -0.408 1.00 0.00 H TER 35 LAL A 1 -HETATM 36 C11 PC B 1 -3.870 1.810 6.478 1.00 0.00 C -HETATM 37 O12 PC B 1 -3.960 2.350 7.551 1.00 0.00 O -HETATM 38 O11 PC B 1 -2.767 1.425 5.781 1.00 0.00 O -HETATM 39 C1 PC B 1 -1.485 1.478 6.441 1.00 0.00 C -HETATM 40 HR PC B 1 -1.314 2.459 6.934 1.00 0.00 H -HETATM 41 HS PC B 1 -1.499 0.650 7.249 1.00 0.00 H -HETATM 42 C2 PC B 1 -0.395 1.195 5.384 1.00 0.00 C -HETATM 43 HX PC B 1 0.618 1.260 5.760 1.00 0.00 H -HETATM 44 C3 PC B 1 -0.549 2.115 4.124 1.00 0.00 C -HETATM 45 HA PC B 1 -1.237 2.918 4.359 1.00 0.00 H -HETATM 46 HB PC B 1 -0.994 1.576 3.294 1.00 0.00 H -HETATM 47 O31 PC B 1 0.671 2.596 3.720 1.00 0.00 O -HETATM 48 P31 PC B 1 0.857 3.176 2.228 1.00 0.00 P -HETATM 49 O32 PC B 1 0.119 4.561 2.151 1.00 0.00 O -HETATM 50 C31 PC B 1 0.469 5.404 1.048 1.00 0.00 C -HETATM 51 H1A PC B 1 1.505 5.646 1.060 1.00 0.00 H -HETATM 52 H1B PC B 1 -0.178 6.207 1.283 1.00 0.00 H -HETATM 53 C32 PC B 1 -0.042 4.879 -0.279 1.00 0.00 C -HETATM 54 H2A PC B 1 -0.784 5.521 -0.784 1.00 0.00 H -HETATM 55 H2B PC B 1 -0.569 3.988 0.027 1.00 0.00 H -HETATM 56 N31 PC B 1 0.991 4.424 -1.324 1.00 0.00 N -HETATM 57 C33 PC B 1 0.445 3.151 -1.787 1.00 0.00 C -HETATM 58 H3A PC B 1 -0.456 3.234 -2.334 1.00 0.00 H -HETATM 59 H3B PC B 1 0.284 2.545 -0.916 1.00 0.00 H -HETATM 60 H3C PC B 1 1.212 2.726 -2.447 1.00 0.00 H -HETATM 61 C34 PC B 1 1.058 5.439 -2.420 1.00 0.00 C -HETATM 62 H4A PC B 1 1.181 6.388 -1.996 1.00 0.00 H -HETATM 63 H4B PC B 1 0.180 5.430 -2.991 1.00 0.00 H -HETATM 64 H4C PC B 1 1.985 5.263 -3.015 1.00 0.00 H -HETATM 65 C35 PC B 1 2.385 4.161 -0.831 1.00 0.00 C -HETATM 66 H5A PC B 1 2.778 5.077 -0.400 1.00 0.00 H -HETATM 67 H5B PC B 1 3.028 3.775 -1.636 1.00 0.00 H -HETATM 68 H5C PC B 1 2.243 3.455 -0.022 1.00 0.00 H -HETATM 69 O33 PC B 1 0.250 2.302 1.259 1.00 0.00 O -HETATM 70 O34 PC B 1 2.299 3.411 2.100 1.00 0.00 O -HETATM 71 O21 PC B 1 -0.659 -0.202 4.856 1.00 0.00 O -HETATM 72 C21 PC B 1 0.267 -0.841 4.132 1.00 0.00 C -HETATM 73 O22 PC B 1 1.320 -0.359 3.816 1.00 0.00 O +HETATM 36 C11 PC B 1 -3.201 2.431 -0.430 1.00 0.00 C +HETATM 37 O12 PC B 1 -2.078 2.008 -0.762 1.00 0.00 O +HETATM 38 O11 PC B 1 -3.415 3.105 0.738 1.00 0.00 O +HETATM 39 C1 PC B 1 -2.300 3.241 1.735 1.00 0.00 C +HETATM 40 HR PC B 1 -2.022 4.297 1.815 1.00 0.00 H +HETATM 41 HS PC B 1 -1.469 2.818 1.276 1.00 0.00 H +HETATM 42 C2 PC B 1 -2.482 2.555 3.092 1.00 0.00 C +HETATM 43 HX PC B 1 -3.386 2.874 3.575 1.00 0.00 H +HETATM 44 C3 PC B 1 -1.277 3.004 3.904 1.00 0.00 C +HETATM 45 HA PC B 1 -1.288 4.079 4.019 1.00 0.00 H +HETATM 46 HB PC B 1 -0.367 2.666 3.505 1.00 0.00 H +HETATM 47 O31 PC B 1 -1.346 2.452 5.220 1.00 0.00 O +HETATM 48 P31 PC B 1 -0.246 1.498 5.701 1.00 0.00 P +HETATM 49 O32 PC B 1 -0.773 1.032 7.163 1.00 0.00 O +HETATM 50 C31 PC B 1 -1.839 0.136 7.204 1.00 0.00 C +HETATM 51 H1A PC B 1 -2.260 -0.193 6.258 1.00 0.00 H +HETATM 52 H1B PC B 1 -2.658 0.734 7.682 1.00 0.00 H +HETATM 53 C32 PC B 1 -1.484 -0.994 8.147 1.00 0.00 C +HETATM 54 H2A PC B 1 -2.402 -1.526 8.334 1.00 0.00 H +HETATM 55 H2B PC B 1 -1.076 -0.564 9.031 1.00 0.00 H +HETATM 56 N31 PC B 1 -0.494 -1.964 7.624 1.00 0.00 N +HETATM 57 C33 PC B 1 -1.079 -2.553 6.394 1.00 0.00 C +HETATM 58 H3A PC B 1 -1.146 -1.842 5.599 1.00 0.00 H +HETATM 59 H3B PC B 1 -2.054 -3.012 6.676 1.00 0.00 H +HETATM 60 H3C PC B 1 -0.369 -3.298 6.089 1.00 0.00 H +HETATM 61 C34 PC B 1 0.889 -1.466 7.269 1.00 0.00 C +HETATM 62 H4A PC B 1 0.780 -1.027 6.256 1.00 0.00 H +HETATM 63 H4B PC B 1 1.571 -2.269 7.137 1.00 0.00 H +HETATM 64 H4C PC B 1 1.265 -0.727 8.026 1.00 0.00 H +HETATM 65 C35 PC B 1 -0.387 -2.957 8.694 1.00 0.00 C +HETATM 66 H5A PC B 1 0.205 -2.615 9.558 1.00 0.00 H +HETATM 67 H5B PC B 1 0.051 -3.758 8.198 1.00 0.00 H +HETATM 68 H5C PC B 1 -1.381 -3.145 9.013 1.00 0.00 H +HETATM 69 O33 PC B 1 1.008 2.244 5.792 1.00 0.00 O +HETATM 70 O34 PC B 1 -0.317 0.290 4.895 1.00 0.00 O +HETATM 71 O21 PC B 1 -2.561 1.170 2.844 1.00 0.00 O +HETATM 72 C21 PC B 1 -3.119 0.274 3.741 1.00 0.00 C +HETATM 73 O22 PC B 1 -3.784 0.573 4.754 1.00 0.00 O TER 74 PC B 1 -HETATM 75 H14T MY C 1 0.561 -4.460 -3.511 1.00 0.00 H -HETATM 76 C114 MY C 1 0.195 -5.335 -4.054 1.00 0.00 C -HETATM 77 H14R MY C 1 0.944 -6.116 -4.374 1.00 0.00 H -HETATM 78 H14S MY C 1 -0.054 -4.846 -5.023 1.00 0.00 H -HETATM 79 C113 MY C 1 -0.880 -5.991 -3.176 1.00 0.00 C -HETATM 80 H13R MY C 1 -0.517 -6.335 -2.171 1.00 0.00 H -HETATM 81 H13S MY C 1 -1.198 -6.886 -3.699 1.00 0.00 H -HETATM 82 C112 MY C 1 -2.064 -5.183 -2.788 1.00 0.00 C -HETATM 83 H12R MY C 1 -2.381 -4.688 -3.654 1.00 0.00 H -HETATM 84 H12S MY C 1 -1.707 -4.341 -2.184 1.00 0.00 H -HETATM 85 C111 MY C 1 -3.239 -5.878 -2.082 1.00 0.00 C -HETATM 86 H11R MY C 1 -2.897 -6.428 -1.142 1.00 0.00 H -HETATM 87 H11S MY C 1 -3.704 -6.731 -2.598 1.00 0.00 H -HETATM 88 C110 MY C 1 -4.334 -4.879 -1.786 1.00 0.00 C -HETATM 89 H10R MY C 1 -5.106 -4.817 -2.493 1.00 0.00 H -HETATM 90 H10S MY C 1 -3.878 -3.901 -1.861 1.00 0.00 H -HETATM 91 C19 MY C 1 -5.010 -5.170 -0.425 1.00 0.00 C -HETATM 92 H9R MY C 1 -4.309 -5.565 0.325 1.00 0.00 H -HETATM 93 H9S MY C 1 -5.628 -6.092 -0.549 1.00 0.00 H -HETATM 94 C18 MY C 1 -5.652 -3.941 0.181 1.00 0.00 C -HETATM 95 H8R MY C 1 -6.524 -4.358 0.549 1.00 0.00 H -HETATM 96 H8S MY C 1 -5.958 -3.244 -0.596 1.00 0.00 H -HETATM 97 C17 MY C 1 -4.769 -3.158 1.226 1.00 0.00 C -HETATM 98 H7R MY C 1 -4.376 -3.918 1.951 1.00 0.00 H -HETATM 99 H7S MY C 1 -5.357 -2.391 1.669 1.00 0.00 H -HETATM 100 C16 MY C 1 -3.582 -2.432 0.622 1.00 0.00 C -HETATM 101 H6R MY C 1 -3.382 -1.509 1.195 1.00 0.00 H -HETATM 102 H6S MY C 1 -3.758 -2.056 -0.418 1.00 0.00 H -HETATM 103 C15 MY C 1 -2.386 -3.328 0.623 1.00 0.00 C -HETATM 104 H5R MY C 1 -1.732 -2.971 -0.197 1.00 0.00 H -HETATM 105 H5S MY C 1 -2.706 -4.323 0.483 1.00 0.00 H -HETATM 106 C14 MY C 1 -1.672 -3.372 1.918 1.00 0.00 C -HETATM 107 H4R MY C 1 -0.706 -3.851 1.772 1.00 0.00 H -HETATM 108 H4S MY C 1 -2.131 -4.046 2.659 1.00 0.00 H -HETATM 109 C13 MY C 1 -1.335 -2.022 2.551 1.00 0.00 C -HETATM 110 H3R MY C 1 -2.156 -1.585 3.029 1.00 0.00 H -HETATM 111 H3S MY C 1 -1.015 -1.321 1.796 1.00 0.00 H -HETATM 112 C12 MY C 1 -0.212 -2.136 3.545 1.00 0.00 C -HETATM 113 H2R MY C 1 0.661 -2.667 3.143 1.00 0.00 H -HETATM 114 H2S MY C 1 -0.516 -2.728 4.350 1.00 0.00 H +HETATM 75 H14T MY C 1 -3.935 -6.826 1.102 1.00 0.00 H +HETATM 76 C114 MY C 1 -3.719 -6.182 0.226 1.00 0.00 C +HETATM 77 H14R MY C 1 -2.870 -5.538 0.509 1.00 0.00 H +HETATM 78 H14S MY C 1 -4.583 -5.425 0.165 1.00 0.00 H +HETATM 79 C113 MY C 1 -3.514 -6.886 -1.079 1.00 0.00 C +HETATM 80 H13R MY C 1 -4.277 -7.687 -1.223 1.00 0.00 H +HETATM 81 H13S MY C 1 -2.617 -7.467 -0.874 1.00 0.00 H +HETATM 82 C112 MY C 1 -3.380 -6.075 -2.326 1.00 0.00 C +HETATM 83 H12R MY C 1 -4.334 -5.552 -2.443 1.00 0.00 H +HETATM 84 H12S MY C 1 -3.255 -6.807 -3.108 1.00 0.00 H +HETATM 85 C111 MY C 1 -2.185 -5.050 -2.393 1.00 0.00 C +HETATM 86 H11R MY C 1 -1.219 -5.510 -2.423 1.00 0.00 H +HETATM 87 H11S MY C 1 -2.200 -4.466 -1.437 1.00 0.00 H +HETATM 88 C110 MY C 1 -2.255 -4.023 -3.493 1.00 0.00 C +HETATM 89 H10R MY C 1 -1.980 -4.572 -4.392 1.00 0.00 H +HETATM 90 H10S MY C 1 -1.405 -3.289 -3.398 1.00 0.00 H +HETATM 91 C19 MY C 1 -3.460 -3.150 -3.566 1.00 0.00 C +HETATM 92 H9R MY C 1 -4.252 -3.750 -3.880 1.00 0.00 H +HETATM 93 H9S MY C 1 -3.238 -2.315 -4.314 1.00 0.00 H +HETATM 94 C18 MY C 1 -3.859 -2.514 -2.268 1.00 0.00 C +HETATM 95 H8R MY C 1 -4.211 -3.214 -1.528 1.00 0.00 H +HETATM 96 H8S MY C 1 -4.801 -1.959 -2.546 1.00 0.00 H +HETATM 97 C17 MY C 1 -2.847 -1.533 -1.713 1.00 0.00 C +HETATM 98 H7R MY C 1 -3.002 -0.597 -2.105 1.00 0.00 H +HETATM 99 H7S MY C 1 -1.812 -1.840 -2.070 1.00 0.00 H +HETATM 100 C16 MY C 1 -2.890 -1.342 -0.186 1.00 0.00 C +HETATM 101 H6R MY C 1 -2.158 -0.562 0.182 1.00 0.00 H +HETATM 102 H6S MY C 1 -2.450 -2.274 0.231 1.00 0.00 H +HETATM 103 C15 MY C 1 -4.284 -1.102 0.499 1.00 0.00 C +HETATM 104 H5R MY C 1 -5.045 -1.020 -0.278 1.00 0.00 H +HETATM 105 H5S MY C 1 -4.370 -0.106 0.889 1.00 0.00 H +HETATM 106 C14 MY C 1 -4.582 -2.167 1.541 1.00 0.00 C +HETATM 107 H4R MY C 1 -3.885 -3.003 1.335 1.00 0.00 H +HETATM 108 H4S MY C 1 -5.606 -2.561 1.348 1.00 0.00 H +HETATM 109 C13 MY C 1 -4.472 -1.812 3.036 1.00 0.00 C +HETATM 110 H3R MY C 1 -4.669 -2.617 3.746 1.00 0.00 H +HETATM 111 H3S MY C 1 -5.229 -1.032 3.239 1.00 0.00 H +HETATM 112 C12 MY C 1 -3.057 -1.214 3.316 1.00 0.00 C +HETATM 113 H2R MY C 1 -2.581 -1.778 4.056 1.00 0.00 H +HETATM 114 H2S MY C 1 -2.408 -1.300 2.405 1.00 0.00 H TER 115 MY C 1 -HETATM 116 C116 PA D 1 -1.088 -1.396 -5.696 1.00 0.00 C -HETATM 117 H16R PA D 1 -1.702 -1.393 -6.571 1.00 0.00 H -HETATM 118 H16S PA D 1 -0.110 -1.746 -6.096 1.00 0.00 H -HETATM 119 H16T PA D 1 -0.931 -0.378 -5.374 1.00 0.00 H -HETATM 120 C115 PA D 1 -1.363 -2.155 -4.428 1.00 0.00 C -HETATM 121 H15R PA D 1 -1.299 -3.240 -4.582 1.00 0.00 H -HETATM 122 H15S PA D 1 -0.611 -1.809 -3.694 1.00 0.00 H -HETATM 123 C114 PA D 1 -2.755 -1.826 -3.857 1.00 0.00 C -HETATM 124 H14R PA D 1 -2.836 -2.132 -2.800 1.00 0.00 H -HETATM 125 H14S PA D 1 -2.859 -0.714 -3.881 1.00 0.00 H -HETATM 126 C113 PA D 1 -3.982 -2.437 -4.522 1.00 0.00 C -HETATM 127 H13R PA D 1 -3.972 -3.493 -4.378 1.00 0.00 H -HETATM 128 H13S PA D 1 -4.012 -2.416 -5.619 1.00 0.00 H -HETATM 129 C112 PA D 1 -5.320 -1.826 -4.197 1.00 0.00 C -HETATM 130 H12R PA D 1 -6.041 -2.311 -4.804 1.00 0.00 H -HETATM 131 H12S PA D 1 -5.636 -2.231 -3.202 1.00 0.00 H -HETATM 132 C111 PA D 1 -5.392 -0.299 -4.265 1.00 0.00 C -HETATM 133 H11R PA D 1 -4.588 0.052 -3.707 1.00 0.00 H -HETATM 134 H11S PA D 1 -6.302 -0.016 -3.817 1.00 0.00 H -HETATM 135 C110 PA D 1 -5.418 0.314 -5.700 1.00 0.00 C -HETATM 136 H10R PA D 1 -4.621 -0.097 -6.340 1.00 0.00 H -HETATM 137 H10S PA D 1 -6.337 -0.052 -6.086 1.00 0.00 H -HETATM 138 C19 PA D 1 -5.429 1.870 -5.766 1.00 0.00 C -HETATM 139 H9R PA D 1 -5.981 2.237 -4.885 1.00 0.00 H -HETATM 140 H9S PA D 1 -6.126 2.127 -6.618 1.00 0.00 H -HETATM 141 C18 PA D 1 -4.081 2.606 -5.944 1.00 0.00 C -HETATM 142 H8R PA D 1 -4.397 3.630 -6.123 1.00 0.00 H -HETATM 143 H8S PA D 1 -3.630 2.370 -6.897 1.00 0.00 H -HETATM 144 C17 PA D 1 -3.038 2.521 -4.775 1.00 0.00 C -HETATM 145 H7R PA D 1 -2.749 1.446 -4.568 1.00 0.00 H -HETATM 146 H7S PA D 1 -3.596 2.737 -3.850 1.00 0.00 H -HETATM 147 C16 PA D 1 -1.697 3.276 -4.945 1.00 0.00 C -HETATM 148 H6R PA D 1 -1.085 2.975 -4.031 1.00 0.00 H -HETATM 149 H6S PA D 1 -1.836 4.398 -4.895 1.00 0.00 H -HETATM 150 C15 PA D 1 -0.948 2.920 -6.254 1.00 0.00 C -HETATM 151 H5R PA D 1 -1.272 3.534 -7.026 1.00 0.00 H -HETATM 152 H5S PA D 1 -1.035 1.814 -6.452 1.00 0.00 H -HETATM 153 C14 PA D 1 0.564 3.216 -6.145 1.00 0.00 C -HETATM 154 H4R PA D 1 0.749 4.161 -5.738 1.00 0.00 H -HETATM 155 H4S PA D 1 1.062 3.306 -7.127 1.00 0.00 H -HETATM 156 C13 PA D 1 1.337 2.163 -5.292 1.00 0.00 C -HETATM 157 H3R PA D 1 0.825 1.958 -4.405 1.00 0.00 H -HETATM 158 H3S PA D 1 1.406 1.167 -5.846 1.00 0.00 H -HETATM 159 C12 PA D 1 2.750 2.723 -4.873 1.00 0.00 C -HETATM 160 H2R PA D 1 2.734 3.585 -4.208 1.00 0.00 H -HETATM 161 H2S PA D 1 3.175 3.032 -5.792 1.00 0.00 H +HETATM 116 C116 PA D 1 6.312 -3.521 -0.664 1.00 0.00 C +HETATM 117 H16R PA D 1 5.553 -4.039 -1.227 1.00 0.00 H +HETATM 118 H16S PA D 1 7.072 -4.186 -0.310 1.00 0.00 H +HETATM 119 H16T PA D 1 6.796 -2.792 -1.352 1.00 0.00 H +HETATM 120 C115 PA D 1 5.556 -2.813 0.581 1.00 0.00 C +HETATM 121 H15R PA D 1 4.629 -2.410 0.327 1.00 0.00 H +HETATM 122 H15S PA D 1 6.159 -1.970 1.015 1.00 0.00 H +HETATM 123 C114 PA D 1 5.153 -3.825 1.674 1.00 0.00 C +HETATM 124 H14R PA D 1 6.062 -4.357 2.003 1.00 0.00 H +HETATM 125 H14S PA D 1 4.464 -4.504 1.277 1.00 0.00 H +HETATM 126 C113 PA D 1 4.546 -3.113 2.907 1.00 0.00 C +HETATM 127 H13R PA D 1 3.626 -2.498 2.754 1.00 0.00 H +HETATM 128 H13S PA D 1 5.268 -2.420 3.286 1.00 0.00 H +HETATM 129 C112 PA D 1 4.172 -4.098 4.037 1.00 0.00 C +HETATM 130 H12R PA D 1 3.977 -5.056 3.515 1.00 0.00 H +HETATM 131 H12S PA D 1 5.014 -4.301 4.705 1.00 0.00 H +HETATM 132 C111 PA D 1 2.816 -3.774 4.775 1.00 0.00 C +HETATM 133 H11R PA D 1 2.690 -2.710 4.935 1.00 0.00 H +HETATM 134 H11S PA D 1 3.066 -4.137 5.782 1.00 0.00 H +HETATM 135 C110 PA D 1 1.435 -4.415 4.286 1.00 0.00 C +HETATM 136 H10R PA D 1 0.904 -4.644 5.171 1.00 0.00 H +HETATM 137 H10S PA D 1 1.526 -5.431 3.953 1.00 0.00 H +HETATM 138 C19 PA D 1 0.704 -3.502 3.277 1.00 0.00 C +HETATM 139 H9R PA D 1 1.429 -3.084 2.556 1.00 0.00 H +HETATM 140 H9S PA D 1 0.275 -2.692 3.935 1.00 0.00 H +HETATM 141 C18 PA D 1 -0.434 -4.098 2.516 1.00 0.00 C +HETATM 142 H8R PA D 1 -1.413 -3.706 2.896 1.00 0.00 H +HETATM 143 H8S PA D 1 -0.481 -5.109 2.843 1.00 0.00 H +HETATM 144 C17 PA D 1 -0.371 -3.961 0.984 1.00 0.00 C +HETATM 145 H7R PA D 1 -0.277 -2.858 0.917 1.00 0.00 H +HETATM 146 H7S PA D 1 -1.416 -4.078 0.570 1.00 0.00 H +HETATM 147 C16 PA D 1 0.634 -4.721 0.234 1.00 0.00 C +HETATM 148 H6R PA D 1 0.174 -5.642 -0.129 1.00 0.00 H +HETATM 149 H6S PA D 1 1.497 -5.010 0.882 1.00 0.00 H +HETATM 150 C15 PA D 1 1.081 -4.027 -1.057 1.00 0.00 C +HETATM 151 H5R PA D 1 0.228 -3.510 -1.569 1.00 0.00 H +HETATM 152 H5S PA D 1 1.262 -4.883 -1.770 1.00 0.00 H +HETATM 153 C14 PA D 1 2.283 -3.168 -0.830 1.00 0.00 C +HETATM 154 H4R PA D 1 3.121 -3.751 -0.571 1.00 0.00 H +HETATM 155 H4S PA D 1 2.213 -2.597 0.088 1.00 0.00 H +HETATM 156 C13 PA D 1 2.635 -2.239 -1.932 1.00 0.00 C +HETATM 157 H3R PA D 1 1.927 -1.458 -1.965 1.00 0.00 H +HETATM 158 H3S PA D 1 3.565 -1.712 -1.647 1.00 0.00 H +HETATM 159 C12 PA D 1 2.784 -2.877 -3.276 1.00 0.00 C +HETATM 160 H2R PA D 1 3.732 -3.261 -3.414 1.00 0.00 H +HETATM 161 H2S PA D 1 2.044 -3.622 -3.514 1.00 0.00 H TER 162 PA D 1 -HETATM 163 C11 PE E 1 3.765 1.772 -4.246 1.00 0.00 C -HETATM 164 O12 PE E 1 4.470 2.166 -3.290 1.00 0.00 O -HETATM 165 O11 PE E 1 3.840 0.597 -4.873 1.00 0.00 O -HETATM 166 C1 PE E 1 4.413 -0.453 -4.041 1.00 0.00 C -HETATM 167 HR PE E 1 5.483 -0.511 -4.268 1.00 0.00 H -HETATM 168 HS PE E 1 4.292 -0.108 -2.995 1.00 0.00 H -HETATM 169 C2 PE E 1 3.660 -1.770 -4.397 1.00 0.00 C -HETATM 170 HX PE E 1 3.898 -1.931 -5.466 1.00 0.00 H -HETATM 171 C3 PE E 1 2.180 -1.677 -4.301 1.00 0.00 C -HETATM 172 HA PE E 1 1.765 -2.537 -4.893 1.00 0.00 H -HETATM 173 HB PE E 1 1.698 -0.824 -4.735 1.00 0.00 H -HETATM 174 O31 PE E 1 1.704 -1.764 -3.014 1.00 0.00 O -HETATM 175 P31 PE E 1 1.944 -0.769 -1.773 1.00 0.00 P -HETATM 176 O32 PE E 1 3.386 -1.032 -1.106 1.00 0.00 O -HETATM 177 C31 PE E 1 4.101 -0.034 -0.453 1.00 0.00 C -HETATM 178 H1A PE E 1 4.650 0.530 -1.175 1.00 0.00 H -HETATM 179 H1B PE E 1 4.791 -0.504 0.167 1.00 0.00 H -HETATM 180 C32 PE E 1 3.165 0.911 0.393 1.00 0.00 C -HETATM 181 H2A PE E 1 3.910 1.498 1.023 1.00 0.00 H -HETATM 182 H2B PE E 1 2.477 1.371 -0.377 1.00 0.00 H -HETATM 183 N31 PE E 1 2.064 0.283 1.221 1.00 0.00 N -HETATM 184 HN1A PE E 1 2.298 0.135 2.252 1.00 0.00 H -HETATM 185 HN1B PE E 1 1.229 0.854 1.250 1.00 0.00 H -HETATM 186 HN1C PE E 1 1.652 -0.600 0.764 1.00 0.00 H -HETATM 187 O33 PE E 1 0.991 -1.161 -0.731 1.00 0.00 O -HETATM 188 O34 PE E 1 1.834 0.631 -2.260 1.00 0.00 O -HETATM 189 O21 PE E 1 4.080 -2.982 -3.588 1.00 0.00 O -HETATM 190 C21 PE E 1 3.775 -4.272 -3.949 1.00 0.00 C -HETATM 191 O22 PE E 1 3.508 -4.533 -5.074 1.00 0.00 O +HETATM 163 C11 PE E 1 2.627 -1.736 -4.309 1.00 0.00 C +HETATM 164 O12 PE E 1 3.112 -0.631 -4.101 1.00 0.00 O +HETATM 165 O11 PE E 1 1.985 -2.031 -5.450 1.00 0.00 O +HETATM 166 C1 PE E 1 1.613 -1.112 -6.457 1.00 0.00 C +HETATM 167 HR PE E 1 1.218 -1.717 -7.288 1.00 0.00 H +HETATM 168 HS PE E 1 2.444 -0.544 -6.926 1.00 0.00 H +HETATM 169 C2 PE E 1 0.553 -0.097 -5.740 1.00 0.00 C +HETATM 170 HX PE E 1 1.034 0.331 -4.849 1.00 0.00 H +HETATM 171 C3 PE E 1 -0.656 -1.029 -5.397 1.00 0.00 C +HETATM 172 HA PE E 1 -0.236 -1.971 -4.963 1.00 0.00 H +HETATM 173 HB PE E 1 -1.196 -1.361 -6.311 1.00 0.00 H +HETATM 174 O31 PE E 1 -1.601 -0.429 -4.503 1.00 0.00 O +HETATM 175 P31 PE E 1 -2.854 0.402 -5.063 1.00 0.00 P +HETATM 176 O32 PE E 1 -2.436 1.914 -4.850 1.00 0.00 O +HETATM 177 C31 PE E 1 -2.753 2.923 -5.791 1.00 0.00 C +HETATM 178 H1A PE E 1 -2.330 2.747 -6.796 1.00 0.00 H +HETATM 179 H1B PE E 1 -2.337 3.859 -5.372 1.00 0.00 H +HETATM 180 C32 PE E 1 -4.257 3.093 -5.957 1.00 0.00 C +HETATM 181 H2A PE E 1 -4.767 3.356 -4.933 1.00 0.00 H +HETATM 182 H2B PE E 1 -4.373 3.921 -6.662 1.00 0.00 H +HETATM 183 N31 PE E 1 -4.923 1.838 -6.521 1.00 0.00 N +HETATM 184 HN1A PE E 1 -5.056 1.148 -5.779 1.00 0.00 H +HETATM 185 HN1B PE E 1 -5.728 1.954 -7.224 1.00 0.00 H +HETATM 186 HN1C PE E 1 -4.140 1.349 -7.041 1.00 0.00 H +HETATM 187 O33 PE E 1 -4.110 0.343 -4.305 1.00 0.00 O +HETATM 188 O34 PE E 1 -2.967 0.175 -6.474 1.00 0.00 O +HETATM 189 O21 PE E 1 0.229 0.977 -6.702 1.00 0.00 O +HETATM 190 C21 PE E 1 1.135 1.980 -6.834 1.00 0.00 C +HETATM 191 O22 PE E 1 2.250 1.829 -7.277 1.00 0.00 O TER 192 PE E 1 -HETATM 193 C118 ST F 1 3.045 -1.894 7.661 1.00 0.00 C -HETATM 194 H18R ST F 1 4.049 -2.250 7.516 1.00 0.00 H -HETATM 195 H18S ST F 1 2.292 -2.505 7.158 1.00 0.00 H -HETATM 196 H18T ST F 1 2.611 -1.874 8.652 1.00 0.00 H -HETATM 197 C117 ST F 1 2.886 -0.445 7.102 1.00 0.00 C -HETATM 198 H17R ST F 1 1.821 -0.230 7.089 1.00 0.00 H -HETATM 199 H17S ST F 1 3.255 -0.294 6.072 1.00 0.00 H -HETATM 200 C116 ST F 1 3.484 0.537 8.068 1.00 0.00 C -HETATM 201 H16R ST F 1 4.541 0.509 7.963 1.00 0.00 H -HETATM 202 H16S ST F 1 3.310 0.285 9.117 1.00 0.00 H -HETATM 203 C115 ST F 1 3.165 2.009 7.864 1.00 0.00 C -HETATM 204 H15R ST F 1 3.846 2.412 8.614 1.00 0.00 H -HETATM 205 H15S ST F 1 2.128 2.170 8.175 1.00 0.00 H -HETATM 206 C114 ST F 1 3.371 2.703 6.518 1.00 0.00 C -HETATM 207 H14R ST F 1 3.157 3.703 6.599 1.00 0.00 H -HETATM 208 H14S ST F 1 2.630 2.277 5.873 1.00 0.00 H -HETATM 209 C113 ST F 1 4.779 2.599 5.996 1.00 0.00 C -HETATM 210 H13R ST F 1 5.161 1.605 6.170 1.00 0.00 H -HETATM 211 H13S ST F 1 5.486 3.248 6.483 1.00 0.00 H -HETATM 212 C112 ST F 1 4.820 2.799 4.514 1.00 0.00 C -HETATM 213 H12R ST F 1 5.253 3.720 4.288 1.00 0.00 H -HETATM 214 H12S ST F 1 3.808 3.120 4.285 1.00 0.00 H -HETATM 215 C111 ST F 1 5.560 1.713 3.692 1.00 0.00 C -HETATM 216 H11R ST F 1 6.515 1.555 4.182 1.00 0.00 H -HETATM 217 H11S ST F 1 5.895 2.010 2.708 1.00 0.00 H -HETATM 218 C110 ST F 1 4.756 0.419 3.566 1.00 0.00 C -HETATM 219 H10R ST F 1 4.463 0.087 4.501 1.00 0.00 H -HETATM 220 H10S ST F 1 3.919 0.828 3.065 1.00 0.00 H -HETATM 221 C19 ST F 1 5.368 -0.759 2.814 1.00 0.00 C -HETATM 222 H9R ST F 1 6.175 -1.188 3.377 1.00 0.00 H -HETATM 223 H9S ST F 1 5.866 -0.462 1.855 1.00 0.00 H -HETATM 224 C18 ST F 1 4.382 -1.879 2.539 1.00 0.00 C -HETATM 225 H8R ST F 1 3.838 -2.116 3.469 1.00 0.00 H -HETATM 226 H8S ST F 1 3.732 -1.438 1.817 1.00 0.00 H -HETATM 227 C17 ST F 1 4.972 -3.129 1.973 1.00 0.00 C -HETATM 228 H7R ST F 1 5.651 -3.544 2.779 1.00 0.00 H -HETATM 229 H7S ST F 1 4.080 -3.764 1.836 1.00 0.00 H -HETATM 230 C16 ST F 1 5.761 -2.936 0.739 1.00 0.00 C -HETATM 231 H6R ST F 1 6.594 -2.213 0.939 1.00 0.00 H -HETATM 232 H6S ST F 1 5.083 -2.536 -0.103 1.00 0.00 H -HETATM 233 C15 ST F 1 6.332 -4.149 0.053 1.00 0.00 C -HETATM 234 H5R ST F 1 7.380 -3.857 -0.169 1.00 0.00 H -HETATM 235 H5S ST F 1 6.224 -4.911 0.782 1.00 0.00 H -HETATM 236 C14 ST F 1 5.676 -4.562 -1.317 1.00 0.00 C -HETATM 237 H4R ST F 1 6.101 -5.462 -1.731 1.00 0.00 H -HETATM 238 H4S ST F 1 6.023 -3.794 -2.006 1.00 0.00 H -HETATM 239 C13 ST F 1 4.193 -4.541 -1.381 1.00 0.00 C -HETATM 240 H3R ST F 1 3.752 -3.559 -1.190 1.00 0.00 H -HETATM 241 H3S ST F 1 3.861 -5.223 -0.538 1.00 0.00 H -HETATM 242 C12 ST F 1 3.617 -5.135 -2.693 1.00 0.00 C -HETATM 243 H2R ST F 1 4.006 -6.114 -2.845 1.00 0.00 H -HETATM 244 H2S ST F 1 2.542 -5.267 -2.477 1.00 0.00 H +HETATM 193 C118 ST F 1 7.253 -0.361 -2.745 1.00 0.00 C +HETATM 194 H18R ST F 1 6.612 -1.073 -3.186 1.00 0.00 H +HETATM 195 H18S ST F 1 7.648 -0.796 -1.820 1.00 0.00 H +HETATM 196 H18T ST F 1 8.026 -0.253 -3.484 1.00 0.00 H +HETATM 197 C117 ST F 1 6.641 0.982 -2.700 1.00 0.00 C +HETATM 198 H17R ST F 1 7.524 1.659 -2.593 1.00 0.00 H +HETATM 199 H17S ST F 1 6.295 1.191 -3.747 1.00 0.00 H +HETATM 200 C116 ST F 1 5.557 1.210 -1.565 1.00 0.00 C +HETATM 201 H16R ST F 1 4.665 0.558 -1.821 1.00 0.00 H +HETATM 202 H16S ST F 1 5.253 2.206 -1.652 1.00 0.00 H +HETATM 203 C115 ST F 1 6.138 1.005 -0.140 1.00 0.00 C +HETATM 204 H15R ST F 1 7.130 1.403 0.031 1.00 0.00 H +HETATM 205 H15S ST F 1 6.397 -0.036 -0.011 1.00 0.00 H +HETATM 206 C114 ST F 1 5.135 1.395 0.860 1.00 0.00 C +HETATM 207 H14R ST F 1 4.995 2.443 0.986 1.00 0.00 H +HETATM 208 H14S ST F 1 4.224 0.942 0.497 1.00 0.00 H +HETATM 209 C113 ST F 1 5.254 0.758 2.237 1.00 0.00 C +HETATM 210 H13R ST F 1 6.224 1.010 2.618 1.00 0.00 H +HETATM 211 H13S ST F 1 5.171 -0.366 2.266 1.00 0.00 H +HETATM 212 C112 ST F 1 4.238 1.318 3.218 1.00 0.00 C +HETATM 213 H12R ST F 1 4.525 2.259 3.630 1.00 0.00 H +HETATM 214 H12S ST F 1 4.318 0.694 4.072 1.00 0.00 H +HETATM 215 C111 ST F 1 2.793 1.393 2.740 1.00 0.00 C +HETATM 216 H11R ST F 1 2.691 2.138 1.996 1.00 0.00 H +HETATM 217 H11S ST F 1 2.121 1.742 3.532 1.00 0.00 H +HETATM 218 C110 ST F 1 2.167 0.031 2.274 1.00 0.00 C +HETATM 219 H10R ST F 1 2.043 -0.587 3.185 1.00 0.00 H +HETATM 220 H10S ST F 1 2.789 -0.547 1.643 1.00 0.00 H +HETATM 221 C19 ST F 1 0.735 0.243 1.773 1.00 0.00 C +HETATM 222 H9R ST F 1 0.248 1.164 2.207 1.00 0.00 H +HETATM 223 H9S ST F 1 0.125 -0.661 2.110 1.00 0.00 H +HETATM 224 C18 ST F 1 0.767 0.343 0.218 1.00 0.00 C +HETATM 225 H8R ST F 1 -0.265 0.104 -0.183 1.00 0.00 H +HETATM 226 H8S ST F 1 1.370 -0.452 -0.228 1.00 0.00 H +HETATM 227 C17 ST F 1 1.291 1.670 -0.423 1.00 0.00 C +HETATM 228 H7R ST F 1 0.551 2.439 -0.018 1.00 0.00 H +HETATM 229 H7S ST F 1 2.296 1.849 -0.029 1.00 0.00 H +HETATM 230 C16 ST F 1 1.333 1.625 -1.933 1.00 0.00 C +HETATM 231 H6R ST F 1 1.799 0.778 -2.250 1.00 0.00 H +HETATM 232 H6S ST F 1 0.316 1.488 -2.210 1.00 0.00 H +HETATM 233 C15 ST F 1 2.051 2.843 -2.542 1.00 0.00 C +HETATM 234 H5R ST F 1 3.069 2.921 -2.123 1.00 0.00 H +HETATM 235 H5S ST F 1 1.607 3.728 -2.153 1.00 0.00 H +HETATM 236 C14 ST F 1 2.074 2.950 -4.107 1.00 0.00 C +HETATM 237 H4R ST F 1 2.648 3.778 -4.461 1.00 0.00 H +HETATM 238 H4S ST F 1 2.580 2.043 -4.497 1.00 0.00 H +HETATM 239 C13 ST F 1 0.714 3.159 -4.649 1.00 0.00 C +HETATM 240 H3R ST F 1 0.264 4.044 -4.170 1.00 0.00 H +HETATM 241 H3S ST F 1 0.105 2.319 -4.427 1.00 0.00 H +HETATM 242 C12 ST F 1 0.685 3.323 -6.153 1.00 0.00 C +HETATM 243 H2R ST F 1 1.364 4.117 -6.458 1.00 0.00 H +HETATM 244 H2S ST F 1 -0.297 3.579 -6.618 1.00 0.00 H TER 245 ST F 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/lipid.03/test.pdb b/amber/test/cases/lipid.03/test.pdb index 509814f8..e2f9c1c2 100644 --- a/amber/test/cases/lipid.03/test.pdb +++ b/amber/test/cases/lipid.03/test.pdb @@ -1,1227 +1,1227 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C12 OL A 1 -1.817 1.171 -0.032 1.00 0.00 C -HETATM 2 H2R OL A 1 -1.194 1.257 0.847 1.00 0.00 H -HETATM 3 H2S OL A 1 -1.101 0.992 -0.852 1.00 0.00 H -HETATM 4 C13 OL A 1 -2.576 2.524 -0.175 1.00 0.00 C -HETATM 5 H3R OL A 1 -1.922 3.379 -0.500 1.00 0.00 H -HETATM 6 H3S OL A 1 -3.214 2.434 -1.087 1.00 0.00 H -HETATM 7 C14 OL A 1 -3.371 2.881 1.067 1.00 0.00 C -HETATM 8 H4R OL A 1 -3.776 3.820 0.876 1.00 0.00 H -HETATM 9 H4S OL A 1 -4.203 2.222 1.076 1.00 0.00 H -HETATM 10 C15 OL A 1 -2.550 2.834 2.365 1.00 0.00 C -HETATM 11 H5R OL A 1 -2.259 1.836 2.531 1.00 0.00 H -HETATM 12 H5S OL A 1 -1.625 3.373 2.164 1.00 0.00 H -HETATM 13 C16 OL A 1 -3.201 3.483 3.573 1.00 0.00 C -HETATM 14 H6R OL A 1 -2.617 3.189 4.483 1.00 0.00 H -HETATM 15 H6S OL A 1 -3.178 4.557 3.500 1.00 0.00 H -HETATM 16 C17 OL A 1 -4.642 3.139 3.750 1.00 0.00 C -HETATM 17 H7R OL A 1 -5.075 3.415 4.741 1.00 0.00 H -HETATM 18 H7S OL A 1 -5.197 3.794 2.990 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.030 1.678 3.628 1.00 0.00 C -HETATM 20 H8R OL A 1 -4.578 1.282 2.718 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.719 1.152 4.494 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.515 1.747 3.538 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.060 2.042 4.441 1.00 0.00 H -HETATM 24 C110 OL A 1 -7.293 1.505 2.425 1.00 0.00 C -HETATM 25 H10R OL A 1 -8.351 1.657 2.499 1.00 0.00 H -HETATM 26 C111 OL A 1 -6.846 1.017 1.052 1.00 0.00 C -HETATM 27 H11R OL A 1 -5.837 0.775 1.048 1.00 0.00 H -HETATM 28 H11S OL A 1 -7.376 0.102 0.824 1.00 0.00 H -HETATM 29 C112 OL A 1 -7.197 1.994 -0.096 1.00 0.00 C -HETATM 30 H12R OL A 1 -8.105 2.481 0.142 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.458 2.769 -0.256 1.00 0.00 H -HETATM 32 C113 OL A 1 -7.406 1.319 -1.476 1.00 0.00 C -HETATM 33 H13R OL A 1 -8.288 0.689 -1.457 1.00 0.00 H -HETATM 34 H13S OL A 1 -7.549 2.036 -2.352 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.195 0.477 -1.924 1.00 0.00 C -HETATM 36 H14R OL A 1 -5.382 1.243 -2.134 1.00 0.00 H -HETATM 37 H14S OL A 1 -5.834 -0.201 -1.134 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.491 -0.431 -3.122 1.00 0.00 C -HETATM 39 H15R OL A 1 -7.238 -1.108 -2.765 1.00 0.00 H -HETATM 40 H15S OL A 1 -6.889 0.077 -4.005 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.269 -1.291 -3.566 1.00 0.00 C -HETATM 42 H16R OL A 1 -4.850 -1.650 -2.656 1.00 0.00 H -HETATM 43 H16S OL A 1 -5.559 -2.141 -4.236 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.291 -0.585 -4.465 1.00 0.00 C -HETATM 45 H17R OL A 1 -4.646 -0.285 -5.493 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.116 0.358 -4.046 1.00 0.00 H -HETATM 47 C118 OL A 1 -2.992 -1.337 -4.778 1.00 0.00 C -HETATM 48 H18R OL A 1 -2.358 -0.789 -5.479 1.00 0.00 H -HETATM 49 H18S OL A 1 -3.078 -2.299 -5.251 1.00 0.00 H -HETATM 50 H18T OL A 1 -2.318 -1.563 -3.928 1.00 0.00 H +HETATM 1 C12 OL A 1 -4.041 2.954 1.179 1.00 0.00 C +HETATM 2 H2R OL A 1 -3.325 3.493 0.693 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.946 3.619 1.190 1.00 0.00 H +HETATM 4 C13 OL A 1 -3.613 2.666 2.636 1.00 0.00 C +HETATM 5 H3R OL A 1 -2.672 2.102 2.538 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.444 3.652 3.020 1.00 0.00 H +HETATM 7 C14 OL A 1 -4.586 1.935 3.538 1.00 0.00 C +HETATM 8 H4R OL A 1 -5.518 2.456 3.546 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.862 0.971 3.091 1.00 0.00 H +HETATM 10 C15 OL A 1 -4.117 1.694 5.033 1.00 0.00 C +HETATM 11 H5R OL A 1 -3.688 2.611 5.538 1.00 0.00 H +HETATM 12 H5S OL A 1 -4.969 1.375 5.716 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.019 0.690 5.112 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.109 1.001 4.512 1.00 0.00 H +HETATM 15 H6S OL A 1 -2.654 0.652 6.179 1.00 0.00 H +HETATM 16 C17 OL A 1 -3.537 -0.753 4.779 1.00 0.00 C +HETATM 17 H7R OL A 1 -3.345 -1.353 5.618 1.00 0.00 H +HETATM 18 H7S OL A 1 -4.567 -0.789 4.644 1.00 0.00 H +HETATM 19 C18 OL A 1 -2.912 -1.433 3.526 1.00 0.00 C +HETATM 20 H8R OL A 1 -3.203 -0.955 2.629 1.00 0.00 H +HETATM 21 H8S OL A 1 -1.836 -1.436 3.530 1.00 0.00 H +HETATM 22 C19 OL A 1 -3.365 -2.868 3.446 1.00 0.00 C +HETATM 23 H9R OL A 1 -3.095 -3.493 4.272 1.00 0.00 H +HETATM 24 C110 OL A 1 -4.391 -3.262 2.671 1.00 0.00 C +HETATM 25 H10R OL A 1 -4.769 -4.279 2.813 1.00 0.00 H +HETATM 26 C111 OL A 1 -4.934 -2.675 1.400 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.604 -1.858 1.672 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.114 -2.132 0.846 1.00 0.00 H +HETATM 29 C112 OL A 1 -5.659 -3.688 0.479 1.00 0.00 C +HETATM 30 H12R OL A 1 -4.918 -4.444 0.369 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.561 -4.269 0.725 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.741 -3.133 -0.974 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.891 -2.487 -1.174 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.691 -4.024 -1.632 1.00 0.00 H +HETATM 35 C114 OL A 1 -7.058 -2.269 -1.299 1.00 0.00 C +HETATM 36 H14R OL A 1 -7.026 -1.904 -2.365 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.901 -3.005 -1.188 1.00 0.00 H +HETATM 38 C115 OL A 1 -7.258 -1.069 -0.399 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.358 -1.406 0.647 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.351 -0.464 -0.367 1.00 0.00 H +HETATM 41 C116 OL A 1 -8.401 -0.160 -0.831 1.00 0.00 C +HETATM 42 H16R OL A 1 -8.238 0.354 -1.747 1.00 0.00 H +HETATM 43 H16S OL A 1 -9.228 -0.785 -1.033 1.00 0.00 H +HETATM 44 C117 OL A 1 -8.771 0.846 0.237 1.00 0.00 C +HETATM 45 H17R OL A 1 -9.669 1.313 -0.123 1.00 0.00 H +HETATM 46 H17S OL A 1 -9.025 0.294 1.091 1.00 0.00 H +HETATM 47 C118 OL A 1 -7.619 1.853 0.627 1.00 0.00 C +HETATM 48 H18R OL A 1 -8.015 2.389 1.497 1.00 0.00 H +HETATM 49 H18S OL A 1 -7.271 2.532 -0.148 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.837 1.308 1.103 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -2.745 -0.024 0.081 1.00 0.00 C -HETATM 53 O12 PH- B 1 -3.309 -0.525 -0.866 1.00 0.00 O -HETATM 54 O11 PH- B 1 -2.729 -0.462 1.370 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.144 -1.822 1.627 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.939 -1.935 2.680 1.00 0.00 H -HETATM 57 HS PH- B 1 -2.505 -2.503 1.073 1.00 0.00 H -HETATM 58 C2 PH- B 1 -4.635 -2.060 1.200 1.00 0.00 C -HETATM 59 HX PH- B 1 -5.017 -1.142 0.797 1.00 0.00 H -HETATM 60 C3 PH- B 1 -5.544 -2.551 2.378 1.00 0.00 C -HETATM 61 HA PH- B 1 -5.206 -3.532 2.810 1.00 0.00 H -HETATM 62 HB PH- B 1 -6.577 -2.593 2.047 1.00 0.00 H -HETATM 63 O31 PH- B 1 -5.320 -1.642 3.469 1.00 0.00 O -HETATM 64 P31 PH- B 1 -5.701 -2.075 4.968 1.00 0.00 P -HETATM 65 O32 PH- B 1 -7.258 -1.910 5.196 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -7.142 -2.668 5.751 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.950 -1.247 5.934 1.00 0.00 O -HETATM 68 O34 PH- B 1 -5.693 -3.549 5.086 1.00 0.00 O -HETATM 69 O21 PH- B 1 -4.618 -3.170 0.268 1.00 0.00 O -HETATM 70 C21 PH- B 1 -5.641 -3.328 -0.580 1.00 0.00 C -HETATM 71 O22 PH- B 1 -6.599 -2.624 -0.560 1.00 0.00 O +HETATM 52 C11 PH- B 1 -4.299 1.760 0.300 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.540 0.608 0.663 1.00 0.00 O +HETATM 54 O11 PH- B 1 -4.185 2.047 -1.051 1.00 0.00 O +HETATM 55 C1 PH- B 1 -4.591 1.023 -1.967 1.00 0.00 C +HETATM 56 HR PH- B 1 -5.656 0.878 -1.847 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.111 0.028 -1.702 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.313 1.516 -3.428 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.261 1.446 -3.922 1.00 0.00 H +HETATM 60 C3 PH- B 1 -3.700 2.921 -3.626 1.00 0.00 C +HETATM 61 HA PH- B 1 -4.344 3.664 -3.196 1.00 0.00 H +HETATM 62 HB PH- B 1 -2.774 2.946 -3.066 1.00 0.00 H +HETATM 63 O31 PH- B 1 -3.496 3.205 -5.045 1.00 0.00 O +HETATM 64 P31 PH- B 1 -4.621 2.890 -6.180 1.00 0.00 P +HETATM 65 O32 PH- B 1 -4.295 1.460 -6.774 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -4.132 1.866 -7.606 1.00 0.00 H +HETATM 67 O33 PH- B 1 -4.418 3.622 -7.423 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.951 2.892 -5.588 1.00 0.00 O +HETATM 69 O21 PH- B 1 -3.417 0.573 -4.110 1.00 0.00 O +HETATM 70 C21 PH- B 1 -3.857 -0.664 -4.482 1.00 0.00 C +HETATM 71 O22 PH- B 1 -4.769 -1.237 -3.915 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 0.769 -2.415 4.766 1.00 0.00 C -HETATM 74 H16R AR C 1 0.253 -2.866 3.876 1.00 0.00 H -HETATM 75 H16S AR C 1 0.167 -2.760 5.566 1.00 0.00 H -HETATM 76 C115 AR C 1 2.222 -2.791 4.952 1.00 0.00 C -HETATM 77 H15R AR C 1 2.739 -2.199 5.681 1.00 0.00 H -HETATM 78 C114 AR C 1 2.847 -3.805 4.424 1.00 0.00 C -HETATM 79 H14R AR C 1 3.896 -3.941 4.683 1.00 0.00 H -HETATM 80 C113 AR C 1 2.347 -4.706 3.360 1.00 0.00 C -HETATM 81 H13R AR C 1 1.257 -4.692 3.286 1.00 0.00 H -HETATM 82 H13S AR C 1 2.644 -5.700 3.714 1.00 0.00 H -HETATM 83 C112 AR C 1 2.986 -4.347 2.080 1.00 0.00 C -HETATM 84 H12R AR C 1 4.044 -4.084 2.070 1.00 0.00 H -HETATM 85 C111 AR C 1 2.351 -4.322 0.892 1.00 0.00 C -HETATM 86 H11R AR C 1 2.904 -4.136 -0.083 1.00 0.00 H -HETATM 87 C110 AR C 1 0.896 -4.551 0.636 1.00 0.00 C -HETATM 88 H10R AR C 1 0.371 -5.217 1.306 1.00 0.00 H -HETATM 89 H10S AR C 1 0.730 -4.987 -0.390 1.00 0.00 H -HETATM 90 C19 AR C 1 0.180 -3.194 0.710 1.00 0.00 C -HETATM 91 H9R AR C 1 0.124 -2.789 1.710 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.270 -2.417 -0.241 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.805 -1.520 0.043 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.352 -2.471 -1.701 1.00 0.00 C -HETATM 95 H7R AR C 1 0.479 -1.947 -2.142 1.00 0.00 H -HETATM 96 H7S AR C 1 -1.199 -1.923 -2.088 1.00 0.00 H -HETATM 97 C16 AR C 1 -0.446 -3.868 -2.259 1.00 0.00 C -HETATM 98 H6R AR C 1 0.451 -4.323 -2.581 1.00 0.00 H -HETATM 99 C15 AR C 1 -1.586 -4.498 -2.499 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.567 -5.502 -2.910 1.00 0.00 H -HETATM 101 C14 AR C 1 -3.002 -3.967 -2.287 1.00 0.00 C -HETATM 102 H4R AR C 1 -3.414 -3.844 -3.265 1.00 0.00 H -HETATM 103 H4S AR C 1 -2.989 -2.986 -1.756 1.00 0.00 H -HETATM 104 C13 AR C 1 -3.920 -4.971 -1.537 1.00 0.00 C -HETATM 105 H3R AR C 1 -3.883 -5.847 -2.120 1.00 0.00 H -HETATM 106 H3S AR C 1 -3.502 -5.190 -0.565 1.00 0.00 H -HETATM 107 C12 AR C 1 -5.456 -4.551 -1.455 1.00 0.00 C -HETATM 108 H2R AR C 1 -5.933 -5.366 -0.881 1.00 0.00 H -HETATM 109 H2S AR C 1 -5.904 -4.270 -2.407 1.00 0.00 H -HETATM 110 C117 AR C 1 0.631 -0.896 4.712 1.00 0.00 C -HETATM 111 H17R AR C 1 0.872 -0.334 5.709 1.00 0.00 H -HETATM 112 H17S AR C 1 1.457 -0.412 4.184 1.00 0.00 H -HETATM 113 C118 AR C 1 -0.671 -0.405 4.058 1.00 0.00 C -HETATM 114 H18R AR C 1 -0.525 0.642 3.698 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.954 -0.978 3.196 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.929 -0.359 4.943 1.00 0.00 C -HETATM 117 H19R AR C 1 -2.703 0.005 4.254 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.147 -1.331 5.242 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.800 0.476 6.208 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.787 0.452 6.675 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.425 1.465 5.825 1.00 0.00 H -HETATM 122 H20T AR C 1 -1.127 -0.061 6.813 1.00 0.00 H +HETATM 73 C116 AR C 1 0.977 -1.127 2.862 1.00 0.00 C +HETATM 74 H16R AR C 1 1.755 -0.778 2.224 1.00 0.00 H +HETATM 75 H16S AR C 1 0.055 -1.301 2.281 1.00 0.00 H +HETATM 76 C115 AR C 1 1.497 -2.263 3.580 1.00 0.00 C +HETATM 77 H15R AR C 1 2.330 -2.030 4.165 1.00 0.00 H +HETATM 78 C114 AR C 1 1.073 -3.574 3.643 1.00 0.00 C +HETATM 79 H14R AR C 1 1.699 -4.287 4.185 1.00 0.00 H +HETATM 80 C113 AR C 1 -0.071 -4.113 2.877 1.00 0.00 C +HETATM 81 H13R AR C 1 -0.654 -3.317 2.387 1.00 0.00 H +HETATM 82 H13S AR C 1 -0.630 -4.750 3.597 1.00 0.00 H +HETATM 83 C112 AR C 1 0.413 -4.891 1.751 1.00 0.00 C +HETATM 84 H12R AR C 1 1.483 -5.041 1.645 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.429 -5.481 0.898 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.057 -6.028 0.083 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.924 -5.357 0.802 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.369 -5.409 1.817 1.00 0.00 H +HETATM 89 H10S AR C 1 -2.376 -6.229 0.283 1.00 0.00 H +HETATM 90 C19 AR C 1 -2.240 -4.096 0.128 1.00 0.00 C +HETATM 91 H9R AR C 1 -2.295 -3.220 0.784 1.00 0.00 H +HETATM 92 C18 AR C 1 -2.543 -3.843 -1.146 1.00 0.00 C +HETATM 93 H8R AR C 1 -2.780 -2.834 -1.460 1.00 0.00 H +HETATM 94 C17 AR C 1 -2.714 -4.777 -2.260 1.00 0.00 C +HETATM 95 H7R AR C 1 -3.490 -4.335 -2.934 1.00 0.00 H +HETATM 96 H7S AR C 1 -3.105 -5.742 -1.851 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.462 -4.994 -3.045 1.00 0.00 C +HETATM 98 H6R AR C 1 -0.877 -5.874 -2.736 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.992 -4.126 -3.919 1.00 0.00 C +HETATM 100 H5R AR C 1 -0.138 -4.451 -4.450 1.00 0.00 H +HETATM 101 C14 AR C 1 -1.530 -2.764 -4.237 1.00 0.00 C +HETATM 102 H4R AR C 1 -0.782 -2.029 -4.260 1.00 0.00 H +HETATM 103 H4S AR C 1 -1.947 -2.473 -3.291 1.00 0.00 H +HETATM 104 C13 AR C 1 -2.555 -2.618 -5.396 1.00 0.00 C +HETATM 105 H3R AR C 1 -2.144 -2.913 -6.346 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.355 -3.345 -5.197 1.00 0.00 H +HETATM 107 C12 AR C 1 -3.205 -1.287 -5.685 1.00 0.00 C +HETATM 108 H2R AR C 1 -2.432 -0.630 -6.027 1.00 0.00 H +HETATM 109 H2S AR C 1 -3.912 -1.385 -6.525 1.00 0.00 H +HETATM 110 C117 AR C 1 0.632 -0.016 3.892 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.069 -0.347 4.650 1.00 0.00 H +HETATM 112 H17S AR C 1 1.545 0.289 4.446 1.00 0.00 H +HETATM 113 C118 AR C 1 0.190 1.281 3.177 1.00 0.00 C +HETATM 114 H18R AR C 1 0.885 1.462 2.355 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.803 1.144 2.754 1.00 0.00 H +HETATM 116 C119 AR C 1 0.149 2.532 4.104 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.689 2.520 4.862 1.00 0.00 H +HETATM 118 H19S AR C 1 1.072 2.512 4.691 1.00 0.00 H +HETATM 119 C120 AR C 1 0.188 3.860 3.398 1.00 0.00 C +HETATM 120 H20R AR C 1 0.309 4.691 4.139 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.808 3.934 2.961 1.00 0.00 H +HETATM 122 H20T AR C 1 0.980 3.880 2.626 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 3.185 3.182 -3.203 1.00 0.00 C -HETATM 125 H16R DHA D 1 4.211 3.246 -3.403 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.795 1.740 -2.951 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.710 1.595 -2.836 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.097 1.320 -1.967 1.00 0.00 H -HETATM 129 C114 DHA D 1 3.463 0.812 -3.875 1.00 0.00 C -HETATM 130 H14R DHA D 1 4.336 0.296 -3.531 1.00 0.00 H -HETATM 131 C113 DHA D 1 3.065 0.485 -5.079 1.00 0.00 C -HETATM 132 H13R DHA D 1 3.550 -0.284 -5.646 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.877 1.109 -5.756 1.00 0.00 C -HETATM 134 H12R DHA D 1 2.208 2.005 -6.347 1.00 0.00 H -HETATM 135 H12S DHA D 1 1.110 1.560 -5.087 1.00 0.00 H -HETATM 136 C111 DHA D 1 1.310 0.171 -6.755 1.00 0.00 C -HETATM 137 H11R DHA D 1 1.349 0.460 -7.793 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.793 -1.013 -6.361 1.00 0.00 C -HETATM 139 H10R DHA D 1 0.295 -1.654 -7.112 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.554 -1.545 -5.000 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.424 -1.976 -4.932 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.565 -0.751 -4.263 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.604 -2.556 -4.708 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.543 -3.496 -5.284 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.586 -2.290 -3.834 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.683 -1.342 -3.290 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.782 -3.135 -3.595 1.00 0.00 C -HETATM 148 H6R DHA D 1 3.406 -4.173 -3.264 1.00 0.00 H -HETATM 149 H6S DHA D 1 4.278 -2.736 -2.681 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.656 -3.219 -4.809 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.376 -3.953 -5.559 1.00 0.00 H -HETATM 152 C14 DHA D 1 5.781 -2.514 -4.937 1.00 0.00 C -HETATM 153 H4R DHA D 1 6.404 -2.583 -5.801 1.00 0.00 H -HETATM 154 C13 DHA D 1 6.343 -1.519 -3.935 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.580 -1.219 -3.230 1.00 0.00 H -HETATM 156 H3S DHA D 1 7.150 -1.997 -3.333 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.881 -0.240 -4.718 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.134 0.256 -5.272 1.00 0.00 H -HETATM 159 H2S DHA D 1 7.566 -0.572 -5.422 1.00 0.00 H -HETATM 160 C117 DHA D 1 2.359 4.216 -3.248 1.00 0.00 C -HETATM 161 H17R DHA D 1 2.731 5.177 -3.451 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.901 4.226 -2.933 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.569 3.419 -2.256 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.785 5.211 -2.499 1.00 0.00 H -HETATM 165 C119 DHA D 1 0.252 4.094 -4.266 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.904 4.453 -5.050 1.00 0.00 H -HETATM 167 C120 DHA D 1 -0.836 3.393 -4.639 1.00 0.00 C -HETATM 168 H20R DHA D 1 -1.092 3.292 -5.709 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.758 2.764 -3.663 1.00 0.00 C -HETATM 170 H21R DHA D 1 -1.784 3.339 -2.727 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.743 2.818 -4.049 1.00 0.00 H -HETATM 172 C122 DHA D 1 -1.317 1.324 -3.532 1.00 0.00 C -HETATM 173 H22R DHA D 1 -1.952 0.743 -2.863 1.00 0.00 H -HETATM 174 H22S DHA D 1 -0.303 1.297 -3.116 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.272 0.817 -4.496 1.00 0.00 H +HETATM 124 C116 DHA D 1 -0.026 4.435 -3.460 1.00 0.00 C +HETATM 125 H16R DHA D 1 -0.331 5.444 -3.568 1.00 0.00 H +HETATM 126 C115 DHA D 1 0.945 4.127 -2.354 1.00 0.00 C +HETATM 127 H15R DHA D 1 1.879 4.520 -2.716 1.00 0.00 H +HETATM 128 H15S DHA D 1 1.055 3.037 -2.284 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.549 4.724 -1.031 1.00 0.00 C +HETATM 130 H14R DHA D 1 0.783 5.790 -0.979 1.00 0.00 H +HETATM 131 C113 DHA D 1 -0.113 4.168 0.012 1.00 0.00 C +HETATM 132 H13R DHA D 1 -0.279 4.773 0.883 1.00 0.00 H +HETATM 133 C112 DHA D 1 -0.426 2.747 0.261 1.00 0.00 C +HETATM 134 H12R DHA D 1 -1.189 2.739 1.102 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.560 2.258 0.561 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.997 2.133 -0.999 1.00 0.00 C +HETATM 137 H11R DHA D 1 -1.400 2.800 -1.749 1.00 0.00 H +HETATM 138 C110 DHA D 1 -1.206 0.825 -1.199 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.782 0.529 -2.087 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.936 -0.319 -0.322 1.00 0.00 C +HETATM 141 H9R DHA D 1 -1.941 -0.647 0.129 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.373 0.017 0.568 1.00 0.00 H +HETATM 143 C18 DHA D 1 -0.194 -1.347 -1.110 1.00 0.00 C +HETATM 144 H8R DHA D 1 -0.276 -1.227 -2.178 1.00 0.00 H +HETATM 145 C17 DHA D 1 0.466 -2.358 -0.526 1.00 0.00 C +HETATM 146 H7R DHA D 1 0.554 -2.427 0.601 1.00 0.00 H +HETATM 147 C16 DHA D 1 1.240 -3.377 -1.290 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.250 -3.255 -2.392 1.00 0.00 H +HETATM 149 H6S DHA D 1 0.738 -4.337 -1.218 1.00 0.00 H +HETATM 150 C15 DHA D 1 2.637 -3.620 -0.785 1.00 0.00 C +HETATM 151 H5R DHA D 1 3.114 -4.542 -1.013 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.254 -2.688 -0.078 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.797 -1.748 0.168 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.685 -2.836 0.351 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.305 -2.177 -0.243 1.00 0.00 H +HETATM 156 H3S DHA D 1 5.093 -3.861 0.302 1.00 0.00 H +HETATM 157 C12 DHA D 1 4.925 -2.493 1.792 1.00 0.00 C +HETATM 158 H2R DHA D 1 4.349 -3.111 2.447 1.00 0.00 H +HETATM 159 H2S DHA D 1 5.976 -2.729 2.002 1.00 0.00 H +HETATM 160 C117 DHA D 1 -0.460 3.587 -4.392 1.00 0.00 C +HETATM 161 H17R DHA D 1 -1.038 3.890 -5.246 1.00 0.00 H +HETATM 162 C118 DHA D 1 -0.159 2.210 -4.532 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.002 1.710 -3.598 1.00 0.00 H +HETATM 164 H18S DHA D 1 -1.083 1.741 -4.934 1.00 0.00 H +HETATM 165 C119 DHA D 1 1.004 2.133 -5.439 1.00 0.00 C +HETATM 166 H19R DHA D 1 1.627 3.008 -5.541 1.00 0.00 H +HETATM 167 C120 DHA D 1 1.295 1.083 -6.200 1.00 0.00 C +HETATM 168 H20R DHA D 1 2.203 1.145 -6.820 1.00 0.00 H +HETATM 169 C121 DHA D 1 0.427 -0.161 -6.299 1.00 0.00 C +HETATM 170 H21R DHA D 1 -0.254 -0.242 -5.479 1.00 0.00 H +HETATM 171 H21S DHA D 1 -0.105 0.036 -7.228 1.00 0.00 H +HETATM 172 C122 DHA D 1 1.322 -1.357 -6.280 1.00 0.00 C +HETATM 173 H22R DHA D 1 0.764 -2.243 -6.426 1.00 0.00 H +HETATM 174 H22S DHA D 1 1.859 -1.443 -5.320 1.00 0.00 H +HETATM 175 H22T DHA D 1 1.988 -1.287 -7.096 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 7.587 0.704 -3.741 1.00 0.00 C -HETATM 178 O12 PS E 1 8.733 0.541 -3.379 1.00 0.00 O -HETATM 179 O11 PS E 1 6.801 1.675 -3.265 1.00 0.00 O -HETATM 180 C1 PS E 1 7.253 2.429 -2.098 1.00 0.00 C -HETATM 181 HR PS E 1 7.042 3.489 -2.313 1.00 0.00 H -HETATM 182 HS PS E 1 8.339 2.419 -1.971 1.00 0.00 H -HETATM 183 C2 PS E 1 6.425 2.040 -0.854 1.00 0.00 C -HETATM 184 HX PS E 1 6.996 2.377 0.009 1.00 0.00 H -HETATM 185 C3 PS E 1 6.369 0.478 -0.765 1.00 0.00 C -HETATM 186 HA PS E 1 7.379 0.109 -0.837 1.00 0.00 H -HETATM 187 HB PS E 1 5.813 0.026 -1.584 1.00 0.00 H -HETATM 188 O31 PS E 1 5.956 -0.004 0.550 1.00 0.00 O -HETATM 189 P31 PS E 1 5.848 -1.622 0.776 1.00 0.00 P -HETATM 190 O32 PS E 1 4.604 -2.082 -0.110 1.00 0.00 O -HETATM 191 C31 PS E 1 3.407 -1.327 -0.314 1.00 0.00 C -HETATM 192 H1A PS E 1 2.593 -2.060 -0.597 1.00 0.00 H -HETATM 193 H1B PS E 1 3.646 -0.617 -1.098 1.00 0.00 H -HETATM 194 C32 PS E 1 2.863 -0.544 0.884 1.00 0.00 C -HETATM 195 H2A PS E 1 3.532 0.269 1.046 1.00 0.00 H -HETATM 196 N31 PS E 1 2.878 -1.375 2.116 1.00 0.00 N -HETATM 197 HN1A PS E 1 3.839 -1.398 2.550 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.157 -0.974 2.780 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.555 -2.293 1.931 1.00 0.00 H -HETATM 200 C33 PS E 1 1.482 0.065 0.594 1.00 0.00 C -HETATM 201 O33 PS E 1 5.409 -1.907 2.203 1.00 0.00 O -HETATM 202 O34 PS E 1 7.046 -2.309 0.208 1.00 0.00 O -HETATM 203 O21 PS E 1 5.104 2.577 -0.743 1.00 0.00 O -HETATM 204 C21 PS E 1 4.892 3.648 0.067 1.00 0.00 C -HETATM 205 O22 PS E 1 5.817 4.267 0.526 1.00 0.00 O -HETATM 206 O35 PS E 1 0.695 0.033 1.543 1.00 0.00 O -HETATM 207 O36 PS E 1 1.273 0.443 -0.530 1.00 0.00 O +HETATM 177 C11 PS E 1 4.648 -0.989 1.979 1.00 0.00 C +HETATM 178 O12 PS E 1 4.251 -0.562 3.015 1.00 0.00 O +HETATM 179 O11 PS E 1 5.124 -0.216 0.944 1.00 0.00 O +HETATM 180 C1 PS E 1 4.974 1.288 1.069 1.00 0.00 C +HETATM 181 HR PS E 1 5.570 1.583 1.864 1.00 0.00 H +HETATM 182 HS PS E 1 5.419 1.755 0.252 1.00 0.00 H +HETATM 183 C2 PS E 1 3.509 1.714 1.284 1.00 0.00 C +HETATM 184 HX PS E 1 3.175 1.432 2.203 1.00 0.00 H +HETATM 185 C3 PS E 1 3.349 3.267 1.291 1.00 0.00 C +HETATM 186 HA PS E 1 4.206 3.817 0.772 1.00 0.00 H +HETATM 187 HB PS E 1 2.445 3.469 0.781 1.00 0.00 H +HETATM 188 O31 PS E 1 3.363 3.806 2.591 1.00 0.00 O +HETATM 189 P31 PS E 1 4.723 4.038 3.383 1.00 0.00 P +HETATM 190 O32 PS E 1 4.814 2.629 4.150 1.00 0.00 O +HETATM 191 C31 PS E 1 3.782 2.077 4.981 1.00 0.00 C +HETATM 192 H1A PS E 1 4.125 1.095 5.301 1.00 0.00 H +HETATM 193 H1B PS E 1 2.904 1.924 4.359 1.00 0.00 H +HETATM 194 C32 PS E 1 3.292 2.771 6.241 1.00 0.00 C +HETATM 195 H2A PS E 1 2.512 3.461 5.942 1.00 0.00 H +HETATM 196 N31 PS E 1 4.281 3.746 6.792 1.00 0.00 N +HETATM 197 HN1A PS E 1 4.259 4.521 6.085 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.985 4.008 7.793 1.00 0.00 H +HETATM 199 HN1C PS E 1 5.235 3.380 6.779 1.00 0.00 H +HETATM 200 C33 PS E 1 2.703 1.804 7.266 1.00 0.00 C +HETATM 201 O33 PS E 1 4.431 5.026 4.440 1.00 0.00 O +HETATM 202 O34 PS E 1 5.863 4.112 2.424 1.00 0.00 O +HETATM 203 O21 PS E 1 2.795 1.120 0.231 1.00 0.00 O +HETATM 204 C21 PS E 1 2.950 1.417 -1.090 1.00 0.00 C +HETATM 205 O22 PS E 1 3.587 2.356 -1.515 1.00 0.00 O +HETATM 206 O35 PS E 1 1.925 0.974 6.895 1.00 0.00 O +HETATM 207 O36 PS E 1 3.001 2.048 8.432 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 4.939 -1.315 6.113 1.00 0.00 H -HETATM 210 C112 LAL F 1 5.060 -0.683 5.260 1.00 0.00 C -HETATM 211 H12R LAL F 1 4.868 -1.234 4.341 1.00 0.00 H -HETATM 212 H12S LAL F 1 6.129 -0.483 5.123 1.00 0.00 H -HETATM 213 C111 LAL F 1 4.263 0.560 5.352 1.00 0.00 C -HETATM 214 H11R LAL F 1 4.425 1.134 6.267 1.00 0.00 H -HETATM 215 H11S LAL F 1 3.267 0.130 5.343 1.00 0.00 H -HETATM 216 C110 LAL F 1 4.518 1.438 4.078 1.00 0.00 C -HETATM 217 H10R LAL F 1 4.414 0.828 3.223 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.571 1.694 4.104 1.00 0.00 H -HETATM 219 C19 LAL F 1 3.598 2.668 4.018 1.00 0.00 C -HETATM 220 H9R LAL F 1 3.958 3.214 3.100 1.00 0.00 H -HETATM 221 H9S LAL F 1 3.807 3.316 4.831 1.00 0.00 H -HETATM 222 C18 LAL F 1 2.067 2.379 4.046 1.00 0.00 C -HETATM 223 H8R LAL F 1 1.862 1.732 4.895 1.00 0.00 H -HETATM 224 H8S LAL F 1 1.673 1.862 3.126 1.00 0.00 H -HETATM 225 C17 LAL F 1 1.229 3.655 4.121 1.00 0.00 C -HETATM 226 H7R LAL F 1 1.212 4.098 5.112 1.00 0.00 H -HETATM 227 H7S LAL F 1 0.234 3.316 3.851 1.00 0.00 H -HETATM 228 C16 LAL F 1 1.618 4.789 3.199 1.00 0.00 C -HETATM 229 H6R LAL F 1 2.723 4.800 3.073 1.00 0.00 H -HETATM 230 H6S LAL F 1 1.374 5.674 3.819 1.00 0.00 H -HETATM 231 C15 LAL F 1 1.018 4.866 1.866 1.00 0.00 C -HETATM 232 H5R LAL F 1 1.305 5.779 1.460 1.00 0.00 H -HETATM 233 H5S LAL F 1 -0.049 4.977 1.905 1.00 0.00 H -HETATM 234 C14 LAL F 1 1.129 3.680 0.871 1.00 0.00 C -HETATM 235 H4R LAL F 1 0.627 3.925 -0.092 1.00 0.00 H -HETATM 236 H4S LAL F 1 0.386 2.902 1.240 1.00 0.00 H -HETATM 237 C13 LAL F 1 2.463 3.094 0.548 1.00 0.00 C -HETATM 238 H3R LAL F 1 2.818 2.512 1.359 1.00 0.00 H -HETATM 239 H3S LAL F 1 2.404 2.448 -0.276 1.00 0.00 H -HETATM 240 C12 LAL F 1 3.512 4.264 0.204 1.00 0.00 C -HETATM 241 H2R LAL F 1 3.654 4.974 0.997 1.00 0.00 H -HETATM 242 H2S LAL F 1 3.347 4.785 -0.773 1.00 0.00 H +HETATM 209 H12T LAL F 1 7.786 2.304 3.825 1.00 0.00 H +HETATM 210 C112 LAL F 1 7.980 1.292 3.439 1.00 0.00 C +HETATM 211 H12R LAL F 1 7.081 0.684 3.704 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.797 0.919 3.982 1.00 0.00 H +HETATM 213 C111 LAL F 1 8.339 1.237 1.957 1.00 0.00 C +HETATM 214 H11R LAL F 1 9.095 1.915 1.752 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.582 1.573 1.301 1.00 0.00 H +HETATM 216 C110 LAL F 1 8.664 -0.229 1.557 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.872 -0.915 1.842 1.00 0.00 H +HETATM 218 H10S LAL F 1 9.485 -0.571 2.214 1.00 0.00 H +HETATM 219 C19 LAL F 1 8.995 -0.441 0.107 1.00 0.00 C +HETATM 220 H9R LAL F 1 9.687 -1.241 0.008 1.00 0.00 H +HETATM 221 H9S LAL F 1 9.448 0.405 -0.278 1.00 0.00 H +HETATM 222 C18 LAL F 1 7.728 -0.726 -0.725 1.00 0.00 C +HETATM 223 H8R LAL F 1 6.937 0.034 -0.577 1.00 0.00 H +HETATM 224 H8S LAL F 1 7.401 -1.691 -0.381 1.00 0.00 H +HETATM 225 C17 LAL F 1 7.796 -0.864 -2.229 1.00 0.00 C +HETATM 226 H7R LAL F 1 8.499 -1.701 -2.431 1.00 0.00 H +HETATM 227 H7S LAL F 1 8.185 0.066 -2.673 1.00 0.00 H +HETATM 228 C16 LAL F 1 6.400 -1.304 -2.837 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.059 -2.239 -2.336 1.00 0.00 H +HETATM 230 H6S LAL F 1 6.499 -1.622 -3.886 1.00 0.00 H +HETATM 231 C15 LAL F 1 5.305 -0.305 -2.736 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.701 0.657 -3.080 1.00 0.00 H +HETATM 233 H5S LAL F 1 5.145 -0.199 -1.664 1.00 0.00 H +HETATM 234 C14 LAL F 1 4.015 -0.723 -3.473 1.00 0.00 C +HETATM 235 H4R LAL F 1 3.727 -1.705 -3.285 1.00 0.00 H +HETATM 236 H4S LAL F 1 4.336 -0.669 -4.479 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.790 0.250 -3.280 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.032 -0.240 -3.867 1.00 0.00 H +HETATM 239 H3S LAL F 1 2.917 1.224 -3.820 1.00 0.00 H +HETATM 240 C12 LAL F 1 2.252 0.398 -1.927 1.00 0.00 C +HETATM 241 H2R LAL F 1 1.267 0.769 -2.160 1.00 0.00 H +HETATM 242 H2S LAL F 1 2.188 -0.591 -1.397 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 2 -HETATM 1 C12 OL A 1 -1.811 1.235 -0.039 1.00 0.00 C -HETATM 2 H2R OL A 1 -1.077 1.264 0.748 1.00 0.00 H -HETATM 3 H2S OL A 1 -1.195 1.178 -0.922 1.00 0.00 H -HETATM 4 C13 OL A 1 -2.627 2.543 -0.101 1.00 0.00 C -HETATM 5 H3R OL A 1 -1.974 3.326 -0.536 1.00 0.00 H -HETATM 6 H3S OL A 1 -3.325 2.547 -0.914 1.00 0.00 H -HETATM 7 C14 OL A 1 -3.210 3.107 1.140 1.00 0.00 C -HETATM 8 H4R OL A 1 -3.487 4.191 1.091 1.00 0.00 H -HETATM 9 H4S OL A 1 -4.169 2.625 1.055 1.00 0.00 H -HETATM 10 C15 OL A 1 -2.578 2.767 2.546 1.00 0.00 C -HETATM 11 H5R OL A 1 -2.477 1.702 2.581 1.00 0.00 H -HETATM 12 H5S OL A 1 -1.547 3.221 2.531 1.00 0.00 H -HETATM 13 C16 OL A 1 -3.233 3.332 3.773 1.00 0.00 C -HETATM 14 H6R OL A 1 -2.891 2.878 4.734 1.00 0.00 H -HETATM 15 H6S OL A 1 -3.059 4.361 3.736 1.00 0.00 H -HETATM 16 C17 OL A 1 -4.778 3.270 3.797 1.00 0.00 C -HETATM 17 H7R OL A 1 -5.023 3.686 4.790 1.00 0.00 H -HETATM 18 H7S OL A 1 -5.214 3.927 3.070 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.307 1.823 3.543 1.00 0.00 C -HETATM 20 H8R OL A 1 -4.758 1.424 2.631 1.00 0.00 H -HETATM 21 H8S OL A 1 -5.060 1.191 4.348 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.747 1.741 3.402 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.352 1.925 4.253 1.00 0.00 H -HETATM 24 C110 OL A 1 -7.464 1.398 2.269 1.00 0.00 C -HETATM 25 H10R OL A 1 -8.492 1.326 2.276 1.00 0.00 H -HETATM 26 C111 OL A 1 -6.920 1.063 0.917 1.00 0.00 C -HETATM 27 H11R OL A 1 -5.856 1.002 0.814 1.00 0.00 H -HETATM 28 H11S OL A 1 -7.192 0.005 0.754 1.00 0.00 H -HETATM 29 C112 OL A 1 -7.568 2.006 -0.077 1.00 0.00 C -HETATM 30 H12R OL A 1 -8.538 2.207 0.258 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.996 2.955 -0.131 1.00 0.00 H -HETATM 32 C113 OL A 1 -7.698 1.273 -1.450 1.00 0.00 C -HETATM 33 H13R OL A 1 -8.527 0.560 -1.314 1.00 0.00 H -HETATM 34 H13S OL A 1 -8.121 2.000 -2.247 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.413 0.633 -2.001 1.00 0.00 C -HETATM 36 H14R OL A 1 -5.688 1.386 -2.282 1.00 0.00 H -HETATM 37 H14S OL A 1 -5.913 0.033 -1.257 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.664 -0.282 -3.285 1.00 0.00 C -HETATM 39 H15R OL A 1 -7.418 -0.907 -2.848 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.155 0.297 -4.098 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.495 -1.200 -3.631 1.00 0.00 C -HETATM 42 H16R OL A 1 -5.035 -1.657 -2.803 1.00 0.00 H -HETATM 43 H16S OL A 1 -6.044 -1.920 -4.282 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.423 -0.451 -4.423 1.00 0.00 C -HETATM 45 H17R OL A 1 -4.747 0.103 -5.396 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.031 0.314 -3.784 1.00 0.00 H -HETATM 47 C118 OL A 1 -3.266 -1.348 -4.757 1.00 0.00 C -HETATM 48 H18R OL A 1 -2.535 -0.769 -5.375 1.00 0.00 H -HETATM 49 H18S OL A 1 -3.540 -2.237 -5.372 1.00 0.00 H -HETATM 50 H18T OL A 1 -2.741 -1.817 -3.956 1.00 0.00 H +HETATM 1 C12 OL A 1 -3.721 3.083 1.189 1.00 0.00 C +HETATM 2 H2R OL A 1 -2.935 3.673 0.888 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.702 3.654 1.176 1.00 0.00 H +HETATM 4 C13 OL A 1 -3.524 2.768 2.711 1.00 0.00 C +HETATM 5 H3R OL A 1 -2.530 2.265 2.810 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.488 3.740 3.223 1.00 0.00 H +HETATM 7 C14 OL A 1 -4.613 2.015 3.458 1.00 0.00 C +HETATM 8 H4R OL A 1 -5.511 2.627 3.389 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.903 1.124 2.856 1.00 0.00 H +HETATM 10 C15 OL A 1 -4.276 1.695 4.885 1.00 0.00 C +HETATM 11 H5R OL A 1 -4.049 2.690 5.256 1.00 0.00 H +HETATM 12 H5S OL A 1 -5.221 1.389 5.362 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.119 0.680 5.118 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.201 0.966 4.561 1.00 0.00 H +HETATM 15 H6S OL A 1 -2.896 0.760 6.174 1.00 0.00 H +HETATM 16 C17 OL A 1 -3.524 -0.757 4.922 1.00 0.00 C +HETATM 17 H7R OL A 1 -2.908 -1.420 5.604 1.00 0.00 H +HETATM 18 H7S OL A 1 -4.600 -0.937 5.177 1.00 0.00 H +HETATM 19 C18 OL A 1 -3.236 -1.310 3.551 1.00 0.00 C +HETATM 20 H8R OL A 1 -3.857 -0.783 2.855 1.00 0.00 H +HETATM 21 H8S OL A 1 -2.153 -1.155 3.344 1.00 0.00 H +HETATM 22 C19 OL A 1 -3.554 -2.797 3.559 1.00 0.00 C +HETATM 23 H9R OL A 1 -2.981 -3.447 4.205 1.00 0.00 H +HETATM 24 C110 OL A 1 -4.390 -3.382 2.644 1.00 0.00 C +HETATM 25 H10R OL A 1 -4.603 -4.501 2.739 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.188 -2.644 1.514 1.00 0.00 C +HETATM 27 H11R OL A 1 -5.859 -1.938 1.952 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.408 -2.041 1.046 1.00 0.00 H +HETATM 29 C112 OL A 1 -5.796 -3.617 0.476 1.00 0.00 C +HETATM 30 H12R OL A 1 -5.201 -4.515 0.481 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.803 -3.935 0.726 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.734 -3.057 -0.969 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.809 -2.484 -1.036 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.574 -3.910 -1.674 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.970 -2.356 -1.294 1.00 0.00 C +HETATM 36 H14R OL A 1 -6.935 -2.030 -2.306 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.816 -3.056 -1.202 1.00 0.00 H +HETATM 38 C115 OL A 1 -7.361 -1.230 -0.410 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.835 -1.592 0.540 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.402 -0.723 -0.117 1.00 0.00 H +HETATM 41 C116 OL A 1 -8.455 -0.342 -1.022 1.00 0.00 C +HETATM 42 H16R OL A 1 -8.029 0.065 -1.997 1.00 0.00 H +HETATM 43 H16S OL A 1 -9.358 -0.883 -1.308 1.00 0.00 H +HETATM 44 C117 OL A 1 -8.918 0.854 -0.066 1.00 0.00 C +HETATM 45 H17R OL A 1 -9.548 1.560 -0.622 1.00 0.00 H +HETATM 46 H17S OL A 1 -9.447 0.502 0.836 1.00 0.00 H +HETATM 47 C118 OL A 1 -7.767 1.692 0.373 1.00 0.00 C +HETATM 48 H18R OL A 1 -8.091 2.483 1.135 1.00 0.00 H +HETATM 49 H18S OL A 1 -7.287 2.140 -0.457 1.00 0.00 H +HETATM 50 H18T OL A 1 -7.071 1.157 1.012 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -2.685 -0.009 0.055 1.00 0.00 C -HETATM 53 O12 PH- B 1 -3.157 -0.533 -0.922 1.00 0.00 O -HETATM 54 O11 PH- B 1 -2.763 -0.451 1.327 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.198 -1.771 1.596 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.960 -2.021 2.643 1.00 0.00 H -HETATM 57 HS PH- B 1 -2.537 -2.419 1.021 1.00 0.00 H -HETATM 58 C2 PH- B 1 -4.718 -2.067 1.167 1.00 0.00 C -HETATM 59 HX PH- B 1 -5.146 -1.184 0.755 1.00 0.00 H -HETATM 60 C3 PH- B 1 -5.501 -2.512 2.412 1.00 0.00 C -HETATM 61 HA PH- B 1 -5.352 -3.521 2.698 1.00 0.00 H -HETATM 62 HB PH- B 1 -6.512 -2.355 2.164 1.00 0.00 H -HETATM 63 O31 PH- B 1 -5.280 -1.697 3.522 1.00 0.00 O -HETATM 64 P31 PH- B 1 -5.715 -2.113 5.035 1.00 0.00 P -HETATM 65 O32 PH- B 1 -7.173 -1.732 5.254 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -7.301 -2.682 5.479 1.00 0.00 H -HETATM 67 O33 PH- B 1 -4.993 -1.298 6.054 1.00 0.00 O -HETATM 68 O34 PH- B 1 -6.035 -3.517 5.250 1.00 0.00 O -HETATM 69 O21 PH- B 1 -4.625 -3.134 0.148 1.00 0.00 O -HETATM 70 C21 PH- B 1 -5.702 -3.339 -0.653 1.00 0.00 C -HETATM 71 O22 PH- B 1 -6.809 -2.876 -0.469 1.00 0.00 O +HETATM 52 C11 PH- B 1 -3.981 1.883 0.264 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.036 0.763 0.747 1.00 0.00 O +HETATM 54 O11 PH- B 1 -4.108 2.217 -1.020 1.00 0.00 O +HETATM 55 C1 PH- B 1 -4.477 1.089 -1.927 1.00 0.00 C +HETATM 56 HR PH- B 1 -5.521 0.786 -1.747 1.00 0.00 H +HETATM 57 HS PH- B 1 -3.835 0.299 -1.665 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.233 1.442 -3.441 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.200 1.318 -3.939 1.00 0.00 H +HETATM 60 C3 PH- B 1 -3.807 2.935 -3.632 1.00 0.00 C +HETATM 61 HA PH- B 1 -4.679 3.583 -3.425 1.00 0.00 H +HETATM 62 HB PH- B 1 -2.952 3.173 -2.914 1.00 0.00 H +HETATM 63 O31 PH- B 1 -3.510 3.335 -4.963 1.00 0.00 O +HETATM 64 P31 PH- B 1 -4.461 3.038 -6.137 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.842 1.828 -6.765 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.534 2.346 -7.515 1.00 0.00 H +HETATM 67 O33 PH- B 1 -3.988 3.892 -7.220 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.871 2.868 -5.714 1.00 0.00 O +HETATM 69 O21 PH- B 1 -3.222 0.637 -4.031 1.00 0.00 O +HETATM 70 C21 PH- B 1 -3.772 -0.513 -4.407 1.00 0.00 C +HETATM 71 O22 PH- B 1 -4.742 -0.986 -3.801 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 0.920 -2.467 4.805 1.00 0.00 C -HETATM 74 H16R AR C 1 0.441 -2.962 3.942 1.00 0.00 H -HETATM 75 H16S AR C 1 0.427 -2.862 5.673 1.00 0.00 H -HETATM 76 C115 AR C 1 2.357 -2.761 4.929 1.00 0.00 C -HETATM 77 H15R AR C 1 2.795 -2.195 5.701 1.00 0.00 H -HETATM 78 C114 AR C 1 3.099 -3.640 4.189 1.00 0.00 C -HETATM 79 H14R AR C 1 4.162 -3.799 4.368 1.00 0.00 H -HETATM 80 C113 AR C 1 2.544 -4.731 3.237 1.00 0.00 C -HETATM 81 H13R AR C 1 1.458 -4.818 3.379 1.00 0.00 H -HETATM 82 H13S AR C 1 2.918 -5.632 3.576 1.00 0.00 H -HETATM 83 C112 AR C 1 2.927 -4.440 1.805 1.00 0.00 C -HETATM 84 H12R AR C 1 3.990 -4.365 1.676 1.00 0.00 H -HETATM 85 C111 AR C 1 2.135 -4.374 0.729 1.00 0.00 C -HETATM 86 H11R AR C 1 2.593 -4.052 -0.234 1.00 0.00 H -HETATM 87 C110 AR C 1 0.687 -4.637 0.748 1.00 0.00 C -HETATM 88 H10R AR C 1 0.459 -5.214 1.611 1.00 0.00 H -HETATM 89 H10S AR C 1 0.433 -5.367 -0.086 1.00 0.00 H -HETATM 90 C19 AR C 1 -0.064 -3.297 0.655 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.275 -2.937 1.672 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.344 -2.583 -0.425 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.631 -1.537 -0.322 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.273 -2.962 -1.909 1.00 0.00 C -HETATM 95 H7R AR C 1 0.661 -2.632 -2.299 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.845 -2.223 -2.397 1.00 0.00 H -HETATM 97 C16 AR C 1 -0.501 -4.399 -2.279 1.00 0.00 C -HETATM 98 H6R AR C 1 0.481 -4.826 -2.351 1.00 0.00 H -HETATM 99 C15 AR C 1 -1.693 -4.926 -2.491 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.780 -5.917 -2.838 1.00 0.00 H -HETATM 101 C14 AR C 1 -2.951 -4.157 -2.232 1.00 0.00 C -HETATM 102 H4R AR C 1 -3.314 -3.722 -3.114 1.00 0.00 H -HETATM 103 H4S AR C 1 -2.879 -3.311 -1.543 1.00 0.00 H -HETATM 104 C13 AR C 1 -4.080 -5.076 -1.705 1.00 0.00 C -HETATM 105 H3R AR C 1 -4.233 -5.938 -2.397 1.00 0.00 H -HETATM 106 H3S AR C 1 -3.735 -5.442 -0.709 1.00 0.00 H -HETATM 107 C12 AR C 1 -5.433 -4.440 -1.657 1.00 0.00 C -HETATM 108 H2R AR C 1 -6.107 -5.276 -1.417 1.00 0.00 H -HETATM 109 H2S AR C 1 -5.700 -4.006 -2.643 1.00 0.00 H -HETATM 110 C117 AR C 1 0.700 -0.994 4.651 1.00 0.00 C -HETATM 111 H17R AR C 1 0.861 -0.331 5.582 1.00 0.00 H -HETATM 112 H17S AR C 1 1.481 -0.547 4.002 1.00 0.00 H -HETATM 113 C118 AR C 1 -0.675 -0.621 4.098 1.00 0.00 C -HETATM 114 H18R AR C 1 -0.688 0.463 3.698 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.807 -1.321 3.256 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.785 -0.709 5.112 1.00 0.00 C -HETATM 117 H19R AR C 1 -2.802 -0.642 4.627 1.00 0.00 H -HETATM 118 H19S AR C 1 -1.737 -1.804 5.387 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.740 0.244 6.320 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.683 0.189 6.838 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.509 1.245 5.929 1.00 0.00 H -HETATM 122 H20T AR C 1 -1.005 -0.206 6.939 1.00 0.00 H +HETATM 73 C116 AR C 1 1.070 -1.138 2.872 1.00 0.00 C +HETATM 74 H16R AR C 1 1.638 -0.946 1.971 1.00 0.00 H +HETATM 75 H16S AR C 1 0.041 -1.249 2.492 1.00 0.00 H +HETATM 76 C115 AR C 1 1.606 -2.391 3.511 1.00 0.00 C +HETATM 77 H15R AR C 1 2.535 -2.213 3.968 1.00 0.00 H +HETATM 78 C114 AR C 1 1.067 -3.632 3.478 1.00 0.00 C +HETATM 79 H14R AR C 1 1.556 -4.445 3.982 1.00 0.00 H +HETATM 80 C113 AR C 1 -0.244 -4.067 2.771 1.00 0.00 C +HETATM 81 H13R AR C 1 -0.566 -3.208 2.150 1.00 0.00 H +HETATM 82 H13S AR C 1 -0.897 -4.351 3.613 1.00 0.00 H +HETATM 83 C112 AR C 1 0.036 -5.241 1.915 1.00 0.00 C +HETATM 84 H12R AR C 1 1.000 -5.733 2.059 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.791 -5.792 1.002 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.518 -6.680 0.489 1.00 0.00 H +HETATM 87 C110 AR C 1 -2.253 -5.382 0.853 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.716 -5.232 1.821 1.00 0.00 H +HETATM 89 H10S AR C 1 -2.753 -6.185 0.428 1.00 0.00 H +HETATM 90 C19 AR C 1 -2.283 -4.048 0.102 1.00 0.00 C +HETATM 91 H9R AR C 1 -2.137 -3.136 0.691 1.00 0.00 H +HETATM 92 C18 AR C 1 -2.507 -3.806 -1.204 1.00 0.00 C +HETATM 93 H8R AR C 1 -2.522 -2.805 -1.593 1.00 0.00 H +HETATM 94 C17 AR C 1 -2.708 -4.757 -2.365 1.00 0.00 C +HETATM 95 H7R AR C 1 -3.522 -4.413 -2.938 1.00 0.00 H +HETATM 96 H7S AR C 1 -2.926 -5.774 -2.050 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.442 -4.756 -3.215 1.00 0.00 C +HETATM 98 H6R AR C 1 -0.970 -5.729 -3.360 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.948 -3.769 -3.958 1.00 0.00 C +HETATM 100 H5R AR C 1 -0.035 -3.951 -4.491 1.00 0.00 H +HETATM 101 C14 AR C 1 -1.592 -2.400 -4.111 1.00 0.00 C +HETATM 102 H4R AR C 1 -0.821 -1.715 -4.314 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.011 -1.988 -3.197 1.00 0.00 H +HETATM 104 C13 AR C 1 -2.580 -2.530 -5.242 1.00 0.00 C +HETATM 105 H3R AR C 1 -2.033 -3.012 -6.094 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.410 -3.256 -4.925 1.00 0.00 H +HETATM 107 C12 AR C 1 -3.190 -1.135 -5.637 1.00 0.00 C +HETATM 108 H2R AR C 1 -2.534 -0.429 -6.152 1.00 0.00 H +HETATM 109 H2S AR C 1 -4.016 -1.213 -6.390 1.00 0.00 H +HETATM 110 C117 AR C 1 0.868 0.007 3.792 1.00 0.00 C +HETATM 111 H17R AR C 1 0.326 -0.254 4.666 1.00 0.00 H +HETATM 112 H17S AR C 1 1.867 0.171 4.167 1.00 0.00 H +HETATM 113 C118 AR C 1 0.290 1.247 3.217 1.00 0.00 C +HETATM 114 H18R AR C 1 0.953 1.547 2.434 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.702 1.081 2.730 1.00 0.00 H +HETATM 116 C119 AR C 1 0.175 2.366 4.190 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.529 2.079 4.921 1.00 0.00 H +HETATM 118 H19S AR C 1 1.168 2.371 4.702 1.00 0.00 H +HETATM 119 C120 AR C 1 -0.091 3.765 3.542 1.00 0.00 C +HETATM 120 H20R AR C 1 -0.137 4.429 4.377 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.067 3.803 3.026 1.00 0.00 H +HETATM 122 H20T AR C 1 0.737 4.115 2.907 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 3.343 3.071 -3.104 1.00 0.00 C -HETATM 125 H16R DHA D 1 4.375 3.237 -3.229 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.866 1.638 -2.912 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.783 1.530 -2.944 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.155 1.312 -1.904 1.00 0.00 H -HETATM 129 C114 DHA D 1 3.543 0.779 -3.866 1.00 0.00 C -HETATM 130 H14R DHA D 1 4.487 0.376 -3.556 1.00 0.00 H -HETATM 131 C113 DHA D 1 3.116 0.616 -5.172 1.00 0.00 C -HETATM 132 H13R DHA D 1 3.579 0.044 -5.927 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.764 1.120 -5.645 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.881 2.122 -6.052 1.00 0.00 H -HETATM 135 H12S DHA D 1 0.964 1.228 -4.871 1.00 0.00 H -HETATM 136 C111 DHA D 1 1.199 0.223 -6.703 1.00 0.00 C -HETATM 137 H11R DHA D 1 1.240 0.666 -7.712 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.647 -0.961 -6.560 1.00 0.00 C -HETATM 139 H10R DHA D 1 0.317 -1.560 -7.457 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.482 -1.766 -5.334 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.413 -2.353 -5.353 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.254 -1.086 -4.534 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.671 -2.606 -5.025 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.881 -3.352 -5.780 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.412 -2.365 -3.967 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.128 -1.510 -3.343 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.640 -3.010 -3.587 1.00 0.00 C -HETATM 148 H6R DHA D 1 3.457 -3.981 -3.165 1.00 0.00 H -HETATM 149 H6S DHA D 1 4.111 -2.412 -2.800 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.592 -3.140 -4.734 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.236 -3.757 -5.569 1.00 0.00 H -HETATM 152 C14 DHA D 1 5.826 -2.601 -4.843 1.00 0.00 C -HETATM 153 H4R DHA D 1 6.296 -2.801 -5.795 1.00 0.00 H -HETATM 154 C13 DHA D 1 6.552 -1.768 -3.801 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.988 -1.740 -2.860 1.00 0.00 H -HETATM 156 H3S DHA D 1 7.559 -2.218 -3.589 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.748 -0.396 -4.557 1.00 0.00 C -HETATM 158 H2R DHA D 1 5.788 -0.080 -5.022 1.00 0.00 H -HETATM 159 H2S DHA D 1 7.409 -0.499 -5.408 1.00 0.00 H -HETATM 160 C117 DHA D 1 2.509 4.183 -3.083 1.00 0.00 C -HETATM 161 H17R DHA D 1 2.914 5.153 -3.151 1.00 0.00 H -HETATM 162 C118 DHA D 1 1.012 4.201 -3.064 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.645 3.411 -2.374 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.607 5.104 -2.594 1.00 0.00 H -HETATM 165 C119 DHA D 1 0.437 4.068 -4.467 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.963 4.462 -5.265 1.00 0.00 H -HETATM 167 C120 DHA D 1 -0.777 3.511 -4.688 1.00 0.00 C -HETATM 168 H20R DHA D 1 -1.103 3.433 -5.730 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.644 2.795 -3.722 1.00 0.00 C -HETATM 170 H21R DHA D 1 -1.653 3.244 -2.697 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.698 2.874 -3.939 1.00 0.00 H -HETATM 172 C122 DHA D 1 -1.259 1.332 -3.643 1.00 0.00 C -HETATM 173 H22R DHA D 1 -1.991 0.756 -3.047 1.00 0.00 H -HETATM 174 H22S DHA D 1 -0.224 1.105 -3.234 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.160 0.803 -4.585 1.00 0.00 H +HETATM 124 C116 DHA D 1 0.098 4.473 -3.566 1.00 0.00 C +HETATM 125 H16R DHA D 1 -0.184 5.533 -3.640 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.024 4.109 -2.549 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.006 4.451 -2.842 1.00 0.00 H +HETATM 128 H15S DHA D 1 1.040 2.995 -2.449 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.541 4.740 -1.310 1.00 0.00 C +HETATM 130 H14R DHA D 1 0.784 5.783 -1.299 1.00 0.00 H +HETATM 131 C113 DHA D 1 0.103 4.159 -0.205 1.00 0.00 C +HETATM 132 H13R DHA D 1 -0.098 4.800 0.627 1.00 0.00 H +HETATM 133 C112 DHA D 1 -0.316 2.726 0.065 1.00 0.00 C +HETATM 134 H12R DHA D 1 -0.879 2.686 1.025 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.531 2.125 0.449 1.00 0.00 H +HETATM 136 C111 DHA D 1 -1.045 2.034 -1.037 1.00 0.00 C +HETATM 137 H11R DHA D 1 -1.246 2.664 -1.944 1.00 0.00 H +HETATM 138 C110 DHA D 1 -1.279 0.741 -1.030 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.778 0.291 -1.926 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.985 -0.307 -0.031 1.00 0.00 C +HETATM 141 H9R DHA D 1 -1.850 -0.778 0.440 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.337 0.053 0.705 1.00 0.00 H +HETATM 143 C18 DHA D 1 -0.320 -1.433 -0.836 1.00 0.00 C +HETATM 144 H8R DHA D 1 -0.634 -1.451 -1.897 1.00 0.00 H +HETATM 145 C17 DHA D 1 0.474 -2.296 -0.295 1.00 0.00 C +HETATM 146 H7R DHA D 1 0.703 -2.236 0.799 1.00 0.00 H +HETATM 147 C16 DHA D 1 1.189 -3.279 -1.158 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.055 -2.986 -2.179 1.00 0.00 H +HETATM 149 H6S DHA D 1 0.743 -4.224 -1.072 1.00 0.00 H +HETATM 150 C15 DHA D 1 2.591 -3.396 -0.745 1.00 0.00 C +HETATM 151 H5R DHA D 1 2.990 -4.317 -1.097 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.330 -2.611 0.063 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.857 -1.772 0.472 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.769 -2.933 0.357 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.464 -2.324 -0.158 1.00 0.00 H +HETATM 156 H3S DHA D 1 4.906 -4.050 0.271 1.00 0.00 H +HETATM 157 C12 DHA D 1 5.052 -2.477 1.823 1.00 0.00 C +HETATM 158 H2R DHA D 1 4.580 -3.078 2.578 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.129 -2.675 2.036 1.00 0.00 H +HETATM 160 C117 DHA D 1 -0.407 3.610 -4.485 1.00 0.00 C +HETATM 161 H17R DHA D 1 -1.144 4.030 -5.150 1.00 0.00 H +HETATM 162 C118 DHA D 1 -0.139 2.140 -4.699 1.00 0.00 C +HETATM 163 H18R DHA D 1 -0.152 1.626 -3.776 1.00 0.00 H +HETATM 164 H18S DHA D 1 -1.031 1.758 -5.268 1.00 0.00 H +HETATM 165 C119 DHA D 1 1.116 1.950 -5.486 1.00 0.00 C +HETATM 166 H19R DHA D 1 1.817 2.693 -5.272 1.00 0.00 H +HETATM 167 C120 DHA D 1 1.452 1.059 -6.459 1.00 0.00 C +HETATM 168 H20R DHA D 1 2.356 1.225 -7.017 1.00 0.00 H +HETATM 169 C121 DHA D 1 0.703 -0.157 -6.896 1.00 0.00 C +HETATM 170 H21R DHA D 1 -0.138 -0.160 -6.224 1.00 0.00 H +HETATM 171 H21S DHA D 1 0.413 -0.014 -7.961 1.00 0.00 H +HETATM 172 C122 DHA D 1 1.549 -1.437 -6.769 1.00 0.00 C +HETATM 173 H22R DHA D 1 1.078 -2.336 -7.211 1.00 0.00 H +HETATM 174 H22S DHA D 1 1.869 -1.711 -5.734 1.00 0.00 H +HETATM 175 H22T DHA D 1 2.522 -1.353 -7.299 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 7.308 0.737 -3.669 1.00 0.00 C -HETATM 178 O12 PS E 1 8.446 0.677 -3.275 1.00 0.00 O -HETATM 179 O11 PS E 1 6.465 1.683 -3.250 1.00 0.00 O -HETATM 180 C1 PS E 1 6.902 2.555 -2.110 1.00 0.00 C -HETATM 181 HR PS E 1 6.463 3.587 -2.099 1.00 0.00 H -HETATM 182 HS PS E 1 8.010 2.650 -2.073 1.00 0.00 H -HETATM 183 C2 PS E 1 6.410 1.854 -0.808 1.00 0.00 C -HETATM 184 HX PS E 1 7.070 2.053 0.041 1.00 0.00 H -HETATM 185 C3 PS E 1 6.228 0.365 -0.940 1.00 0.00 C -HETATM 186 HA PS E 1 7.220 -0.088 -1.165 1.00 0.00 H -HETATM 187 HB PS E 1 5.486 0.104 -1.722 1.00 0.00 H -HETATM 188 O31 PS E 1 5.927 -0.092 0.289 1.00 0.00 O -HETATM 189 P31 PS E 1 5.931 -1.545 0.659 1.00 0.00 P -HETATM 190 O32 PS E 1 4.601 -2.183 -0.119 1.00 0.00 O -HETATM 191 C31 PS E 1 3.421 -1.435 -0.387 1.00 0.00 C -HETATM 192 H1A PS E 1 2.657 -2.104 -0.803 1.00 0.00 H -HETATM 193 H1B PS E 1 3.621 -0.843 -1.242 1.00 0.00 H -HETATM 194 C32 PS E 1 2.911 -0.593 0.828 1.00 0.00 C -HETATM 195 H2A PS E 1 3.522 0.253 1.051 1.00 0.00 H -HETATM 196 N31 PS E 1 3.003 -1.470 2.069 1.00 0.00 N -HETATM 197 HN1A PS E 1 3.984 -1.371 2.467 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.288 -1.183 2.757 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.839 -2.510 1.862 1.00 0.00 H -HETATM 200 C33 PS E 1 1.503 0.032 0.516 1.00 0.00 C -HETATM 201 O33 PS E 1 5.672 -1.604 2.145 1.00 0.00 O -HETATM 202 O34 PS E 1 7.135 -2.168 0.026 1.00 0.00 O -HETATM 203 O21 PS E 1 5.120 2.474 -0.564 1.00 0.00 O -HETATM 204 C21 PS E 1 5.176 3.612 0.246 1.00 0.00 C -HETATM 205 O22 PS E 1 6.176 4.049 0.824 1.00 0.00 O -HETATM 206 O35 PS E 1 0.864 0.203 1.500 1.00 0.00 O -HETATM 207 O36 PS E 1 1.262 0.525 -0.565 1.00 0.00 O +HETATM 177 C11 PS E 1 4.892 -1.009 2.076 1.00 0.00 C +HETATM 178 O12 PS E 1 4.711 -0.643 3.184 1.00 0.00 O +HETATM 179 O11 PS E 1 5.083 -0.249 1.013 1.00 0.00 O +HETATM 180 C1 PS E 1 4.962 1.214 1.068 1.00 0.00 C +HETATM 181 HR PS E 1 5.490 1.641 1.918 1.00 0.00 H +HETATM 182 HS PS E 1 5.332 1.612 0.102 1.00 0.00 H +HETATM 183 C2 PS E 1 3.524 1.649 1.137 1.00 0.00 C +HETATM 184 HX PS E 1 3.010 1.276 1.966 1.00 0.00 H +HETATM 185 C3 PS E 1 3.347 3.156 1.157 1.00 0.00 C +HETATM 186 HA PS E 1 4.092 3.721 0.634 1.00 0.00 H +HETATM 187 HB PS E 1 2.405 3.341 0.836 1.00 0.00 H +HETATM 188 O31 PS E 1 3.374 3.696 2.512 1.00 0.00 O +HETATM 189 P31 PS E 1 4.738 4.066 3.295 1.00 0.00 P +HETATM 190 O32 PS E 1 5.132 2.752 4.160 1.00 0.00 O +HETATM 191 C31 PS E 1 4.133 2.010 4.859 1.00 0.00 C +HETATM 192 H1A PS E 1 4.656 1.208 5.380 1.00 0.00 H +HETATM 193 H1B PS E 1 3.354 1.544 4.256 1.00 0.00 H +HETATM 194 C32 PS E 1 3.404 2.873 5.998 1.00 0.00 C +HETATM 195 H2A PS E 1 2.595 3.380 5.440 1.00 0.00 H +HETATM 196 N31 PS E 1 4.291 3.992 6.561 1.00 0.00 N +HETATM 197 HN1A PS E 1 4.541 4.712 5.854 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.892 4.460 7.386 1.00 0.00 H +HETATM 199 HN1C PS E 1 5.205 3.595 6.863 1.00 0.00 H +HETATM 200 C33 PS E 1 2.702 1.988 7.048 1.00 0.00 C +HETATM 201 O33 PS E 1 4.433 5.104 4.273 1.00 0.00 O +HETATM 202 O34 PS E 1 5.761 4.422 2.271 1.00 0.00 O +HETATM 203 O21 PS E 1 2.748 1.065 0.049 1.00 0.00 O +HETATM 204 C21 PS E 1 3.047 1.349 -1.263 1.00 0.00 C +HETATM 205 O22 PS E 1 3.793 2.254 -1.637 1.00 0.00 O +HETATM 206 O35 PS E 1 1.987 1.091 6.634 1.00 0.00 O +HETATM 207 O36 PS E 1 2.945 2.370 8.173 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 5.037 -1.516 6.330 1.00 0.00 H -HETATM 210 C112 LAL F 1 5.354 -0.896 5.515 1.00 0.00 C -HETATM 211 H12R LAL F 1 5.354 -1.421 4.574 1.00 0.00 H -HETATM 212 H12S LAL F 1 6.403 -0.618 5.685 1.00 0.00 H -HETATM 213 C111 LAL F 1 4.274 0.242 5.405 1.00 0.00 C -HETATM 214 H11R LAL F 1 4.326 0.777 6.362 1.00 0.00 H -HETATM 215 H11S LAL F 1 3.285 -0.200 5.336 1.00 0.00 H -HETATM 216 C110 LAL F 1 4.516 1.213 4.288 1.00 0.00 C -HETATM 217 H10R LAL F 1 4.267 0.681 3.383 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.586 1.462 4.253 1.00 0.00 H -HETATM 219 C19 LAL F 1 3.736 2.516 4.242 1.00 0.00 C -HETATM 220 H9R LAL F 1 4.079 3.092 3.390 1.00 0.00 H -HETATM 221 H9S LAL F 1 3.959 2.983 5.170 1.00 0.00 H -HETATM 222 C18 LAL F 1 2.194 2.221 3.985 1.00 0.00 C -HETATM 223 H8R LAL F 1 1.820 1.560 4.743 1.00 0.00 H -HETATM 224 H8S LAL F 1 2.058 1.560 3.063 1.00 0.00 H -HETATM 225 C17 LAL F 1 1.321 3.543 4.055 1.00 0.00 C -HETATM 226 H7R LAL F 1 1.371 3.808 5.118 1.00 0.00 H -HETATM 227 H7S LAL F 1 0.249 3.336 3.852 1.00 0.00 H -HETATM 228 C16 LAL F 1 1.728 4.701 3.155 1.00 0.00 C -HETATM 229 H6R LAL F 1 2.804 4.808 3.050 1.00 0.00 H -HETATM 230 H6S LAL F 1 1.508 5.600 3.705 1.00 0.00 H -HETATM 231 C15 LAL F 1 1.036 4.814 1.782 1.00 0.00 C -HETATM 232 H5R LAL F 1 1.325 5.775 1.456 1.00 0.00 H -HETATM 233 H5S LAL F 1 -0.065 4.880 1.785 1.00 0.00 H -HETATM 234 C14 LAL F 1 1.382 3.902 0.630 1.00 0.00 C -HETATM 235 H4R LAL F 1 1.078 4.412 -0.243 1.00 0.00 H -HETATM 236 H4S LAL F 1 0.711 3.035 0.640 1.00 0.00 H -HETATM 237 C13 LAL F 1 2.729 3.253 0.594 1.00 0.00 C -HETATM 238 H3R LAL F 1 2.873 2.658 1.517 1.00 0.00 H -HETATM 239 H3S LAL F 1 2.838 2.508 -0.198 1.00 0.00 H -HETATM 240 C12 LAL F 1 3.824 4.309 0.316 1.00 0.00 C -HETATM 241 H2R LAL F 1 3.936 5.043 1.062 1.00 0.00 H -HETATM 242 H2S LAL F 1 3.774 4.766 -0.719 1.00 0.00 H +HETATM 209 H12T LAL F 1 7.258 2.320 3.375 1.00 0.00 H +HETATM 210 C112 LAL F 1 7.839 1.359 3.295 1.00 0.00 C +HETATM 211 H12R LAL F 1 7.018 0.607 3.465 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.579 1.312 4.115 1.00 0.00 H +HETATM 213 C111 LAL F 1 8.479 1.344 1.934 1.00 0.00 C +HETATM 214 H11R LAL F 1 9.279 2.089 1.884 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.778 1.876 1.305 1.00 0.00 H +HETATM 216 C110 LAL F 1 8.953 -0.057 1.567 1.00 0.00 C +HETATM 217 H10R LAL F 1 8.179 -0.660 2.048 1.00 0.00 H +HETATM 218 H10S LAL F 1 9.890 -0.258 2.169 1.00 0.00 H +HETATM 219 C19 LAL F 1 9.096 -0.359 0.080 1.00 0.00 C +HETATM 220 H9R LAL F 1 9.370 -1.440 0.072 1.00 0.00 H +HETATM 221 H9S LAL F 1 9.875 0.248 -0.355 1.00 0.00 H +HETATM 222 C18 LAL F 1 7.758 -0.235 -0.737 1.00 0.00 C +HETATM 223 H8R LAL F 1 7.422 0.823 -0.711 1.00 0.00 H +HETATM 224 H8S LAL F 1 7.012 -0.877 -0.243 1.00 0.00 H +HETATM 225 C17 LAL F 1 7.942 -0.720 -2.207 1.00 0.00 C +HETATM 226 H7R LAL F 1 8.608 -1.579 -2.229 1.00 0.00 H +HETATM 227 H7S LAL F 1 8.419 0.027 -2.827 1.00 0.00 H +HETATM 228 C16 LAL F 1 6.693 -1.258 -2.841 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.396 -2.147 -2.280 1.00 0.00 H +HETATM 230 H6S LAL F 1 6.976 -1.572 -3.841 1.00 0.00 H +HETATM 231 C15 LAL F 1 5.451 -0.336 -2.793 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.745 0.665 -3.083 1.00 0.00 H +HETATM 233 H5S LAL F 1 5.197 -0.296 -1.721 1.00 0.00 H +HETATM 234 C14 LAL F 1 4.252 -0.736 -3.704 1.00 0.00 C +HETATM 235 H4R LAL F 1 3.992 -1.809 -3.506 1.00 0.00 H +HETATM 236 H4S LAL F 1 4.560 -0.642 -4.783 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.919 0.103 -3.620 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.104 -0.399 -4.262 1.00 0.00 H +HETATM 239 H3S LAL F 1 3.068 1.025 -4.225 1.00 0.00 H +HETATM 240 C12 LAL F 1 2.373 0.357 -2.191 1.00 0.00 C +HETATM 241 H2R LAL F 1 1.347 0.761 -2.308 1.00 0.00 H +HETATM 242 H2S LAL F 1 2.292 -0.632 -1.648 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 3 -HETATM 1 C12 OL A 1 -1.715 1.249 -0.115 1.00 0.00 C -HETATM 2 H2R OL A 1 -1.063 1.316 0.684 1.00 0.00 H -HETATM 3 H2S OL A 1 -1.062 1.046 -0.924 1.00 0.00 H -HETATM 4 C13 OL A 1 -2.474 2.578 -0.153 1.00 0.00 C -HETATM 5 H3R OL A 1 -1.768 3.418 -0.248 1.00 0.00 H -HETATM 6 H3S OL A 1 -3.059 2.620 -1.007 1.00 0.00 H -HETATM 7 C14 OL A 1 -3.385 2.882 1.025 1.00 0.00 C -HETATM 8 H4R OL A 1 -3.877 3.887 0.853 1.00 0.00 H -HETATM 9 H4S OL A 1 -4.299 2.296 1.028 1.00 0.00 H -HETATM 10 C15 OL A 1 -2.694 2.618 2.352 1.00 0.00 C -HETATM 11 H5R OL A 1 -2.589 1.569 2.617 1.00 0.00 H -HETATM 12 H5S OL A 1 -1.618 3.012 2.274 1.00 0.00 H -HETATM 13 C16 OL A 1 -3.285 3.243 3.625 1.00 0.00 C -HETATM 14 H6R OL A 1 -2.841 2.854 4.585 1.00 0.00 H -HETATM 15 H6S OL A 1 -3.201 4.281 3.647 1.00 0.00 H -HETATM 16 C17 OL A 1 -4.786 3.035 3.747 1.00 0.00 C -HETATM 17 H7R OL A 1 -5.194 3.434 4.696 1.00 0.00 H -HETATM 18 H7S OL A 1 -5.230 3.626 2.985 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.303 1.610 3.703 1.00 0.00 C -HETATM 20 H8R OL A 1 -4.772 1.078 2.883 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.948 1.099 4.561 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.747 1.695 3.587 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.287 1.915 4.491 1.00 0.00 H -HETATM 24 C110 OL A 1 -7.521 1.365 2.547 1.00 0.00 C -HETATM 25 H10R OL A 1 -8.525 1.321 2.686 1.00 0.00 H -HETATM 26 C111 OL A 1 -7.055 0.921 1.192 1.00 0.00 C -HETATM 27 H11R OL A 1 -5.970 0.708 1.189 1.00 0.00 H -HETATM 28 H11S OL A 1 -7.497 -0.177 1.023 1.00 0.00 H -HETATM 29 C112 OL A 1 -7.402 1.803 -0.003 1.00 0.00 C -HETATM 30 H12R OL A 1 -8.256 2.381 0.296 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.610 2.554 -0.141 1.00 0.00 H -HETATM 32 C113 OL A 1 -7.665 1.137 -1.386 1.00 0.00 C -HETATM 33 H13R OL A 1 -8.485 0.435 -1.289 1.00 0.00 H -HETATM 34 H13S OL A 1 -8.061 1.899 -2.051 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.373 0.393 -1.916 1.00 0.00 C -HETATM 36 H14R OL A 1 -5.551 1.088 -2.018 1.00 0.00 H -HETATM 37 H14S OL A 1 -5.984 -0.333 -1.148 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.738 -0.387 -3.184 1.00 0.00 C -HETATM 39 H15R OL A 1 -7.541 -1.073 -2.950 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.159 0.221 -3.981 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.555 -1.196 -3.779 1.00 0.00 C -HETATM 42 H16R OL A 1 -5.311 -1.926 -2.985 1.00 0.00 H -HETATM 43 H16S OL A 1 -5.970 -1.682 -4.660 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.340 -0.391 -4.147 1.00 0.00 C -HETATM 45 H17R OL A 1 -4.712 0.473 -4.839 1.00 0.00 H -HETATM 46 H17S OL A 1 -3.934 0.022 -3.259 1.00 0.00 H -HETATM 47 C118 OL A 1 -3.109 -1.180 -4.746 1.00 0.00 C -HETATM 48 H18R OL A 1 -2.510 -0.436 -5.274 1.00 0.00 H -HETATM 49 H18S OL A 1 -3.329 -2.071 -5.338 1.00 0.00 H -HETATM 50 H18T OL A 1 -2.656 -1.641 -3.940 1.00 0.00 H +HETATM 1 C12 OL A 1 -3.920 2.966 1.243 1.00 0.00 C +HETATM 2 H2R OL A 1 -3.009 3.441 0.915 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.780 3.689 1.294 1.00 0.00 H +HETATM 4 C13 OL A 1 -3.586 2.498 2.691 1.00 0.00 C +HETATM 5 H3R OL A 1 -2.790 1.696 2.695 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.127 3.359 3.223 1.00 0.00 H +HETATM 7 C14 OL A 1 -4.717 1.949 3.535 1.00 0.00 C +HETATM 8 H4R OL A 1 -5.556 2.652 3.448 1.00 0.00 H +HETATM 9 H4S OL A 1 -5.142 1.044 3.051 1.00 0.00 H +HETATM 10 C15 OL A 1 -4.336 1.773 4.944 1.00 0.00 C +HETATM 11 H5R OL A 1 -4.123 2.791 5.220 1.00 0.00 H +HETATM 12 H5S OL A 1 -5.222 1.554 5.497 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.137 0.772 5.144 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.295 1.053 4.527 1.00 0.00 H +HETATM 15 H6S OL A 1 -2.818 0.934 6.151 1.00 0.00 H +HETATM 16 C17 OL A 1 -3.519 -0.645 4.902 1.00 0.00 C +HETATM 17 H7R OL A 1 -3.091 -1.293 5.707 1.00 0.00 H +HETATM 18 H7S OL A 1 -4.635 -0.843 5.023 1.00 0.00 H +HETATM 19 C18 OL A 1 -3.095 -1.243 3.541 1.00 0.00 C +HETATM 20 H8R OL A 1 -3.507 -0.629 2.752 1.00 0.00 H +HETATM 21 H8S OL A 1 -1.948 -1.186 3.442 1.00 0.00 H +HETATM 22 C19 OL A 1 -3.508 -2.668 3.512 1.00 0.00 C +HETATM 23 H9R OL A 1 -2.853 -3.235 4.104 1.00 0.00 H +HETATM 24 C110 OL A 1 -4.472 -3.284 2.864 1.00 0.00 C +HETATM 25 H10R OL A 1 -4.582 -4.392 2.911 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.400 -2.633 1.826 1.00 0.00 C +HETATM 27 H11R OL A 1 -6.387 -2.411 2.288 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.915 -1.690 1.492 1.00 0.00 H +HETATM 29 C112 OL A 1 -5.683 -3.494 0.569 1.00 0.00 C +HETATM 30 H12R OL A 1 -4.930 -4.246 0.640 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.642 -3.979 0.725 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.544 -2.782 -0.745 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.686 -2.176 -0.764 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.280 -3.523 -1.491 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.739 -2.077 -1.276 1.00 0.00 C +HETATM 36 H14R OL A 1 -6.594 -1.773 -2.258 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.449 -2.862 -1.271 1.00 0.00 H +HETATM 38 C115 OL A 1 -7.153 -1.040 -0.264 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.562 -1.344 0.706 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.261 -0.425 -0.015 1.00 0.00 H +HETATM 41 C116 OL A 1 -8.237 -0.162 -0.857 1.00 0.00 C +HETATM 42 H16R OL A 1 -7.791 0.258 -1.798 1.00 0.00 H +HETATM 43 H16S OL A 1 -9.109 -0.797 -1.057 1.00 0.00 H +HETATM 44 C117 OL A 1 -8.731 0.877 0.004 1.00 0.00 C +HETATM 45 H17R OL A 1 -9.577 1.263 -0.561 1.00 0.00 H +HETATM 46 H17S OL A 1 -9.125 0.325 0.908 1.00 0.00 H +HETATM 47 C118 OL A 1 -7.733 2.055 0.214 1.00 0.00 C +HETATM 48 H18R OL A 1 -8.142 2.792 0.974 1.00 0.00 H +HETATM 49 H18S OL A 1 -7.606 2.559 -0.710 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.821 1.765 0.746 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -2.650 0.082 0.018 1.00 0.00 C -HETATM 53 O12 PH- B 1 -3.283 -0.425 -0.879 1.00 0.00 O -HETATM 54 O11 PH- B 1 -2.613 -0.395 1.269 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.138 -1.677 1.505 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.952 -2.005 2.582 1.00 0.00 H -HETATM 57 HS PH- B 1 -2.609 -2.315 0.881 1.00 0.00 H -HETATM 58 C2 PH- B 1 -4.608 -1.916 1.270 1.00 0.00 C -HETATM 59 HX PH- B 1 -4.985 -1.114 0.706 1.00 0.00 H -HETATM 60 C3 PH- B 1 -5.328 -2.388 2.557 1.00 0.00 C -HETATM 61 HA PH- B 1 -5.102 -3.439 2.760 1.00 0.00 H -HETATM 62 HB PH- B 1 -6.405 -2.336 2.486 1.00 0.00 H -HETATM 63 O31 PH- B 1 -4.941 -1.774 3.712 1.00 0.00 O -HETATM 64 P31 PH- B 1 -5.726 -2.116 5.079 1.00 0.00 P -HETATM 65 O32 PH- B 1 -7.133 -1.655 4.927 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -7.539 -2.567 4.694 1.00 0.00 H -HETATM 67 O33 PH- B 1 -5.090 -1.615 6.305 1.00 0.00 O -HETATM 68 O34 PH- B 1 -6.166 -3.538 5.058 1.00 0.00 O -HETATM 69 O21 PH- B 1 -4.561 -3.042 0.356 1.00 0.00 O -HETATM 70 C21 PH- B 1 -5.609 -3.213 -0.505 1.00 0.00 C -HETATM 71 O22 PH- B 1 -6.672 -2.578 -0.573 1.00 0.00 O +HETATM 52 C11 PH- B 1 -4.043 1.827 0.276 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.002 0.675 0.667 1.00 0.00 O +HETATM 54 O11 PH- B 1 -4.346 2.239 -0.988 1.00 0.00 O +HETATM 55 C1 PH- B 1 -4.686 1.215 -1.951 1.00 0.00 C +HETATM 56 HR PH- B 1 -5.743 0.928 -1.801 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.126 0.329 -1.728 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.388 1.584 -3.426 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.331 1.527 -4.014 1.00 0.00 H +HETATM 60 C3 PH- B 1 -3.956 3.036 -3.497 1.00 0.00 C +HETATM 61 HA PH- B 1 -4.748 3.719 -3.272 1.00 0.00 H +HETATM 62 HB PH- B 1 -3.189 3.354 -2.759 1.00 0.00 H +HETATM 63 O31 PH- B 1 -3.550 3.391 -4.809 1.00 0.00 O +HETATM 64 P31 PH- B 1 -4.385 3.128 -6.114 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.561 1.960 -6.746 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.483 2.564 -7.489 1.00 0.00 H +HETATM 67 O33 PH- B 1 -3.945 3.980 -7.216 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.813 2.853 -5.833 1.00 0.00 O +HETATM 69 O21 PH- B 1 -3.409 0.682 -4.024 1.00 0.00 O +HETATM 70 C21 PH- B 1 -3.771 -0.555 -4.358 1.00 0.00 C +HETATM 71 O22 PH- B 1 -4.719 -1.094 -3.816 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 0.864 -2.635 4.725 1.00 0.00 C -HETATM 74 H16R AR C 1 0.354 -3.105 3.855 1.00 0.00 H -HETATM 75 H16S AR C 1 0.320 -2.884 5.632 1.00 0.00 H -HETATM 76 C115 AR C 1 2.320 -2.967 4.834 1.00 0.00 C -HETATM 77 H15R AR C 1 2.842 -2.189 5.344 1.00 0.00 H -HETATM 78 C114 AR C 1 3.048 -3.961 4.313 1.00 0.00 C -HETATM 79 H14R AR C 1 4.084 -3.919 4.459 1.00 0.00 H -HETATM 80 C113 AR C 1 2.525 -5.036 3.389 1.00 0.00 C -HETATM 81 H13R AR C 1 1.434 -5.230 3.557 1.00 0.00 H -HETATM 82 H13S AR C 1 2.917 -6.014 3.585 1.00 0.00 H -HETATM 83 C112 AR C 1 2.809 -4.672 1.977 1.00 0.00 C -HETATM 84 H12R AR C 1 3.912 -4.482 1.871 1.00 0.00 H -HETATM 85 C111 AR C 1 1.992 -4.499 0.962 1.00 0.00 C -HETATM 86 H11R AR C 1 2.399 -4.241 -0.006 1.00 0.00 H -HETATM 87 C110 AR C 1 0.492 -4.587 0.947 1.00 0.00 C -HETATM 88 H10R AR C 1 0.063 -4.969 1.842 1.00 0.00 H -HETATM 89 H10S AR C 1 0.173 -5.231 0.079 1.00 0.00 H -HETATM 90 C19 AR C 1 -0.088 -3.260 0.736 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.180 -2.640 1.629 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.304 -2.636 -0.397 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.699 -1.578 -0.342 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.131 -3.047 -1.829 1.00 0.00 C -HETATM 95 H7R AR C 1 0.832 -2.747 -2.242 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.583 -2.288 -2.490 1.00 0.00 H -HETATM 97 C16 AR C 1 -0.463 -4.404 -2.217 1.00 0.00 C -HETATM 98 H6R AR C 1 0.482 -5.030 -2.277 1.00 0.00 H -HETATM 99 C15 AR C 1 -1.691 -4.875 -2.546 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.753 -5.929 -2.809 1.00 0.00 H -HETATM 101 C14 AR C 1 -3.009 -4.133 -2.337 1.00 0.00 C -HETATM 102 H4R AR C 1 -3.552 -3.950 -3.271 1.00 0.00 H -HETATM 103 H4S AR C 1 -2.850 -3.115 -1.928 1.00 0.00 H -HETATM 104 C13 AR C 1 -3.931 -4.984 -1.489 1.00 0.00 C -HETATM 105 H3R AR C 1 -3.923 -5.983 -1.947 1.00 0.00 H -HETATM 106 H3S AR C 1 -3.528 -5.110 -0.442 1.00 0.00 H -HETATM 107 C12 AR C 1 -5.351 -4.470 -1.259 1.00 0.00 C -HETATM 108 H2R AR C 1 -5.900 -5.258 -0.760 1.00 0.00 H -HETATM 109 H2S AR C 1 -5.807 -4.366 -2.224 1.00 0.00 H -HETATM 110 C117 AR C 1 0.718 -1.108 4.628 1.00 0.00 C -HETATM 111 H17R AR C 1 0.917 -0.672 5.625 1.00 0.00 H -HETATM 112 H17S AR C 1 1.383 -0.705 3.858 1.00 0.00 H -HETATM 113 C118 AR C 1 -0.607 -0.655 4.047 1.00 0.00 C -HETATM 114 H18R AR C 1 -0.473 0.397 3.862 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.797 -1.243 3.176 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.780 -0.866 5.071 1.00 0.00 C -HETATM 117 H19R AR C 1 -2.756 -0.593 4.607 1.00 0.00 H -HETATM 118 H19S AR C 1 -1.827 -1.948 5.267 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.688 -0.063 6.325 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.567 -0.281 6.978 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.650 1.055 6.087 1.00 0.00 H -HETATM 122 H20T AR C 1 -0.801 -0.320 6.916 1.00 0.00 H +HETATM 73 C116 AR C 1 0.802 -1.119 2.833 1.00 0.00 C +HETATM 74 H16R AR C 1 1.509 -0.794 2.078 1.00 0.00 H +HETATM 75 H16S AR C 1 -0.224 -1.197 2.424 1.00 0.00 H +HETATM 76 C115 AR C 1 1.368 -2.386 3.408 1.00 0.00 C +HETATM 77 H15R AR C 1 2.171 -2.142 4.100 1.00 0.00 H +HETATM 78 C114 AR C 1 0.906 -3.606 3.316 1.00 0.00 C +HETATM 79 H14R AR C 1 1.402 -4.416 3.850 1.00 0.00 H +HETATM 80 C113 AR C 1 -0.320 -4.111 2.557 1.00 0.00 C +HETATM 81 H13R AR C 1 -0.703 -3.275 1.922 1.00 0.00 H +HETATM 82 H13S AR C 1 -1.160 -4.356 3.274 1.00 0.00 H +HETATM 83 C112 AR C 1 -0.040 -5.339 1.799 1.00 0.00 C +HETATM 84 H12R AR C 1 0.910 -5.764 1.975 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.879 -5.974 0.988 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.550 -6.903 0.530 1.00 0.00 H +HETATM 87 C110 AR C 1 -2.277 -5.459 0.622 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.863 -5.550 1.512 1.00 0.00 H +HETATM 89 H10S AR C 1 -2.786 -6.164 0.007 1.00 0.00 H +HETATM 90 C19 AR C 1 -2.299 -4.124 0.059 1.00 0.00 C +HETATM 91 H9R AR C 1 -2.231 -3.348 0.783 1.00 0.00 H +HETATM 92 C18 AR C 1 -2.387 -3.821 -1.226 1.00 0.00 C +HETATM 93 H8R AR C 1 -2.396 -2.762 -1.433 1.00 0.00 H +HETATM 94 C17 AR C 1 -2.447 -4.740 -2.427 1.00 0.00 C +HETATM 95 H7R AR C 1 -3.205 -4.344 -3.030 1.00 0.00 H +HETATM 96 H7S AR C 1 -2.819 -5.770 -2.156 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.243 -4.878 -3.160 1.00 0.00 C +HETATM 98 H6R AR C 1 -0.869 -5.896 -3.011 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.794 -4.012 -4.074 1.00 0.00 C +HETATM 100 H5R AR C 1 0.005 -4.303 -4.712 1.00 0.00 H +HETATM 101 C14 AR C 1 -1.284 -2.606 -4.325 1.00 0.00 C +HETATM 102 H4R AR C 1 -0.418 -1.945 -4.548 1.00 0.00 H +HETATM 103 H4S AR C 1 -1.742 -2.183 -3.386 1.00 0.00 H +HETATM 104 C13 AR C 1 -2.395 -2.472 -5.319 1.00 0.00 C +HETATM 105 H3R AR C 1 -1.948 -2.805 -6.234 1.00 0.00 H +HETATM 106 H3S AR C 1 -3.286 -3.077 -5.073 1.00 0.00 H +HETATM 107 C12 AR C 1 -2.782 -1.018 -5.376 1.00 0.00 C +HETATM 108 H2R AR C 1 -1.941 -0.288 -5.377 1.00 0.00 H +HETATM 109 H2S AR C 1 -3.115 -0.772 -6.400 1.00 0.00 H +HETATM 110 C117 AR C 1 0.765 0.032 3.768 1.00 0.00 C +HETATM 111 H17R AR C 1 0.152 -0.105 4.642 1.00 0.00 H +HETATM 112 H17S AR C 1 1.776 0.208 4.171 1.00 0.00 H +HETATM 113 C118 AR C 1 0.328 1.379 3.148 1.00 0.00 C +HETATM 114 H18R AR C 1 0.996 1.654 2.344 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.593 1.218 2.598 1.00 0.00 H +HETATM 116 C119 AR C 1 0.147 2.555 4.070 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.668 2.458 4.731 1.00 0.00 H +HETATM 118 H19S AR C 1 1.043 2.671 4.718 1.00 0.00 H +HETATM 119 C120 AR C 1 -0.095 3.783 3.318 1.00 0.00 C +HETATM 120 H20R AR C 1 -0.189 4.602 3.987 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.972 3.688 2.642 1.00 0.00 H +HETATM 122 H20T AR C 1 0.828 3.941 2.775 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 3.354 3.273 -3.037 1.00 0.00 C -HETATM 125 H16R DHA D 1 4.384 3.468 -3.174 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.975 1.785 -2.989 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.899 1.738 -2.872 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.404 1.325 -2.108 1.00 0.00 H -HETATM 129 C114 DHA D 1 3.555 1.021 -4.126 1.00 0.00 C -HETATM 130 H14R DHA D 1 4.566 0.769 -3.989 1.00 0.00 H -HETATM 131 C113 DHA D 1 2.956 0.724 -5.282 1.00 0.00 C -HETATM 132 H13R DHA D 1 3.537 0.174 -6.062 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.605 1.166 -5.732 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.676 2.041 -6.312 1.00 0.00 H -HETATM 135 H12S DHA D 1 0.983 1.355 -4.858 1.00 0.00 H -HETATM 136 C111 DHA D 1 1.168 0.072 -6.654 1.00 0.00 C -HETATM 137 H11R DHA D 1 1.265 0.314 -7.705 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.647 -1.113 -6.328 1.00 0.00 C -HETATM 139 H10R DHA D 1 0.131 -1.746 -7.106 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.580 -1.695 -4.947 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.424 -2.159 -4.729 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.583 -0.791 -4.264 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.628 -2.722 -4.702 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.384 -3.764 -4.879 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.727 -2.390 -4.053 1.00 0.00 C -HETATM 146 H7R DHA D 1 2.929 -1.377 -3.672 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.745 -3.437 -3.607 1.00 0.00 C -HETATM 148 H6R DHA D 1 3.256 -4.341 -3.437 1.00 0.00 H -HETATM 149 H6S DHA D 1 4.174 -3.125 -2.656 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.893 -3.644 -4.569 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.780 -4.499 -5.183 1.00 0.00 H -HETATM 152 C14 DHA D 1 5.935 -2.809 -4.668 1.00 0.00 C -HETATM 153 H4R DHA D 1 6.690 -2.941 -5.441 1.00 0.00 H -HETATM 154 C13 DHA D 1 6.143 -1.547 -3.882 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.233 -1.061 -3.595 1.00 0.00 H -HETATM 156 H3S DHA D 1 6.759 -1.697 -2.992 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.977 -0.492 -4.633 1.00 0.00 C -HETATM 158 H2R DHA D 1 6.259 0.099 -5.291 1.00 0.00 H -HETATM 159 H2S DHA D 1 7.730 -0.960 -5.280 1.00 0.00 H -HETATM 160 C117 DHA D 1 2.468 4.311 -3.099 1.00 0.00 C -HETATM 161 H17R DHA D 1 2.822 5.258 -3.293 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.988 4.227 -2.904 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.646 3.398 -2.291 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.710 5.151 -2.378 1.00 0.00 H -HETATM 165 C119 DHA D 1 0.374 4.271 -4.285 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.967 4.797 -4.990 1.00 0.00 H -HETATM 167 C120 DHA D 1 -0.780 3.606 -4.699 1.00 0.00 C -HETATM 168 H20R DHA D 1 -1.088 3.775 -5.773 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.740 2.782 -3.948 1.00 0.00 C -HETATM 170 H21R DHA D 1 -2.075 3.285 -3.010 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.628 2.725 -4.547 1.00 0.00 H -HETATM 172 C122 DHA D 1 -1.251 1.423 -3.596 1.00 0.00 C -HETATM 173 H22R DHA D 1 -2.002 0.864 -3.070 1.00 0.00 H -HETATM 174 H22S DHA D 1 -0.269 1.417 -3.040 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.073 0.845 -4.463 1.00 0.00 H +HETATM 124 C116 DHA D 1 0.213 4.490 -3.572 1.00 0.00 C +HETATM 125 H16R DHA D 1 -0.335 5.422 -3.410 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.128 4.148 -2.501 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.083 4.531 -2.706 1.00 0.00 H +HETATM 128 H15S DHA D 1 1.288 3.085 -2.391 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.675 4.856 -1.234 1.00 0.00 C +HETATM 130 H14R DHA D 1 0.811 5.903 -1.201 1.00 0.00 H +HETATM 131 C113 DHA D 1 -0.045 4.300 -0.227 1.00 0.00 C +HETATM 132 H13R DHA D 1 -0.359 4.816 0.611 1.00 0.00 H +HETATM 133 C112 DHA D 1 -0.275 2.812 -0.031 1.00 0.00 C +HETATM 134 H12R DHA D 1 -0.878 2.512 0.818 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.680 2.247 0.067 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.986 2.181 -1.225 1.00 0.00 C +HETATM 137 H11R DHA D 1 -1.363 2.852 -2.023 1.00 0.00 H +HETATM 138 C110 DHA D 1 -1.153 0.873 -1.380 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.684 0.517 -2.301 1.00 0.00 H +HETATM 140 C19 DHA D 1 -0.811 -0.260 -0.470 1.00 0.00 C +HETATM 141 H9R DHA D 1 -1.711 -0.747 -0.158 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.334 0.184 0.341 1.00 0.00 H +HETATM 143 C18 DHA D 1 -0.032 -1.352 -1.137 1.00 0.00 C +HETATM 144 H8R DHA D 1 0.094 -1.411 -2.194 1.00 0.00 H +HETATM 145 C17 DHA D 1 0.593 -2.301 -0.465 1.00 0.00 C +HETATM 146 H7R DHA D 1 0.620 -2.304 0.600 1.00 0.00 H +HETATM 147 C16 DHA D 1 1.176 -3.487 -1.052 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.116 -3.492 -2.132 1.00 0.00 H +HETATM 149 H6S DHA D 1 0.729 -4.420 -0.698 1.00 0.00 H +HETATM 150 C15 DHA D 1 2.634 -3.596 -0.732 1.00 0.00 C +HETATM 151 H5R DHA D 1 3.195 -4.468 -1.051 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.300 -2.708 0.014 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.802 -1.909 0.473 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.785 -2.786 0.381 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.381 -2.267 -0.327 1.00 0.00 H +HETATM 156 H3S DHA D 1 5.061 -3.872 0.463 1.00 0.00 H +HETATM 157 C12 DHA D 1 5.068 -2.410 1.847 1.00 0.00 C +HETATM 158 H2R DHA D 1 4.330 -2.940 2.513 1.00 0.00 H +HETATM 159 H2S DHA D 1 6.039 -2.727 2.297 1.00 0.00 H +HETATM 160 C117 DHA D 1 -0.176 3.723 -4.593 1.00 0.00 C +HETATM 161 H17R DHA D 1 -0.868 4.126 -5.262 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.239 2.302 -4.962 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.479 1.883 -4.040 1.00 0.00 H +HETATM 164 H18S DHA D 1 -0.598 1.682 -5.376 1.00 0.00 H +HETATM 165 C119 DHA D 1 1.475 2.177 -5.838 1.00 0.00 C +HETATM 166 H19R DHA D 1 2.102 3.005 -5.824 1.00 0.00 H +HETATM 167 C120 DHA D 1 1.751 1.164 -6.661 1.00 0.00 C +HETATM 168 H20R DHA D 1 2.725 1.169 -7.175 1.00 0.00 H +HETATM 169 C121 DHA D 1 0.955 -0.043 -6.916 1.00 0.00 C +HETATM 170 H21R DHA D 1 0.241 -0.282 -6.149 1.00 0.00 H +HETATM 171 H21S DHA D 1 0.399 -0.044 -7.869 1.00 0.00 H +HETATM 172 C122 DHA D 1 1.658 -1.349 -7.093 1.00 0.00 C +HETATM 173 H22R DHA D 1 0.931 -2.132 -7.188 1.00 0.00 H +HETATM 174 H22S DHA D 1 2.344 -1.661 -6.296 1.00 0.00 H +HETATM 175 H22T DHA D 1 2.259 -1.337 -8.022 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 7.606 0.560 -3.734 1.00 0.00 C -HETATM 178 O12 PS E 1 8.715 0.562 -3.284 1.00 0.00 O -HETATM 179 O11 PS E 1 6.689 1.488 -3.312 1.00 0.00 O -HETATM 180 C1 PS E 1 6.998 2.432 -2.224 1.00 0.00 C -HETATM 181 HR PS E 1 6.515 3.404 -2.331 1.00 0.00 H -HETATM 182 HS PS E 1 8.075 2.537 -2.254 1.00 0.00 H -HETATM 183 C2 PS E 1 6.603 1.852 -0.821 1.00 0.00 C -HETATM 184 HX PS E 1 7.198 2.173 0.009 1.00 0.00 H -HETATM 185 C3 PS E 1 6.525 0.284 -0.724 1.00 0.00 C -HETATM 186 HA PS E 1 7.539 -0.138 -0.738 1.00 0.00 H -HETATM 187 HB PS E 1 5.951 -0.025 -1.550 1.00 0.00 H -HETATM 188 O31 PS E 1 5.952 -0.248 0.411 1.00 0.00 O -HETATM 189 P31 PS E 1 5.728 -1.908 0.545 1.00 0.00 P -HETATM 190 O32 PS E 1 4.460 -2.199 -0.449 1.00 0.00 O -HETATM 191 C31 PS E 1 3.343 -1.373 -0.589 1.00 0.00 C -HETATM 192 H1A PS E 1 2.480 -2.044 -0.947 1.00 0.00 H -HETATM 193 H1B PS E 1 3.602 -0.613 -1.343 1.00 0.00 H -HETATM 194 C32 PS E 1 2.885 -0.673 0.721 1.00 0.00 C -HETATM 195 H2A PS E 1 3.582 0.049 0.956 1.00 0.00 H -HETATM 196 N31 PS E 1 2.808 -1.444 1.957 1.00 0.00 N -HETATM 197 HN1A PS E 1 3.795 -1.729 2.217 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.353 -0.975 2.743 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.279 -2.350 1.784 1.00 0.00 H -HETATM 200 C33 PS E 1 1.609 0.014 0.447 1.00 0.00 C -HETATM 201 O33 PS E 1 5.321 -2.107 1.938 1.00 0.00 O -HETATM 202 O34 PS E 1 6.972 -2.529 0.009 1.00 0.00 O -HETATM 203 O21 PS E 1 5.375 2.444 -0.468 1.00 0.00 O -HETATM 204 C21 PS E 1 5.224 3.651 0.128 1.00 0.00 C -HETATM 205 O22 PS E 1 6.157 4.325 0.521 1.00 0.00 O -HETATM 206 O35 PS E 1 0.818 0.162 1.332 1.00 0.00 O -HETATM 207 O36 PS E 1 1.416 0.272 -0.683 1.00 0.00 O +HETATM 177 C11 PS E 1 4.964 -0.917 2.098 1.00 0.00 C +HETATM 178 O12 PS E 1 4.862 -0.509 3.221 1.00 0.00 O +HETATM 179 O11 PS E 1 5.283 -0.147 1.014 1.00 0.00 O +HETATM 180 C1 PS E 1 5.107 1.270 1.195 1.00 0.00 C +HETATM 181 HR PS E 1 5.514 1.693 2.097 1.00 0.00 H +HETATM 182 HS PS E 1 5.572 1.986 0.421 1.00 0.00 H +HETATM 183 C2 PS E 1 3.600 1.656 1.163 1.00 0.00 C +HETATM 184 HX PS E 1 3.072 1.368 2.092 1.00 0.00 H +HETATM 185 C3 PS E 1 3.452 3.179 1.141 1.00 0.00 C +HETATM 186 HA PS E 1 4.233 3.624 0.469 1.00 0.00 H +HETATM 187 HB PS E 1 2.488 3.277 0.626 1.00 0.00 H +HETATM 188 O31 PS E 1 3.459 3.741 2.444 1.00 0.00 O +HETATM 189 P31 PS E 1 4.848 4.119 3.161 1.00 0.00 P +HETATM 190 O32 PS E 1 5.131 2.841 4.059 1.00 0.00 O +HETATM 191 C31 PS E 1 4.092 2.149 4.879 1.00 0.00 C +HETATM 192 H1A PS E 1 4.531 1.255 5.337 1.00 0.00 H +HETATM 193 H1B PS E 1 3.322 1.774 4.186 1.00 0.00 H +HETATM 194 C32 PS E 1 3.341 3.115 5.814 1.00 0.00 C +HETATM 195 H2A PS E 1 2.529 3.670 5.303 1.00 0.00 H +HETATM 196 N31 PS E 1 4.300 4.182 6.302 1.00 0.00 N +HETATM 197 HN1A PS E 1 4.476 4.977 5.588 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.975 4.587 7.143 1.00 0.00 H +HETATM 199 HN1C PS E 1 5.183 3.677 6.425 1.00 0.00 H +HETATM 200 C33 PS E 1 2.666 2.339 6.919 1.00 0.00 C +HETATM 201 O33 PS E 1 4.536 5.313 4.013 1.00 0.00 O +HETATM 202 O34 PS E 1 5.900 4.190 2.207 1.00 0.00 O +HETATM 203 O21 PS E 1 2.783 1.002 0.163 1.00 0.00 O +HETATM 204 C21 PS E 1 3.166 1.208 -1.099 1.00 0.00 C +HETATM 205 O22 PS E 1 4.033 2.036 -1.436 1.00 0.00 O +HETATM 206 O35 PS E 1 2.156 1.282 6.732 1.00 0.00 O +HETATM 207 O36 PS E 1 2.732 2.841 8.059 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 4.878 -1.847 6.110 1.00 0.00 H -HETATM 210 C112 LAL F 1 5.183 -1.117 5.354 1.00 0.00 C -HETATM 211 H12R LAL F 1 5.193 -1.430 4.356 1.00 0.00 H -HETATM 212 H12S LAL F 1 6.231 -0.899 5.452 1.00 0.00 H -HETATM 213 C111 LAL F 1 4.471 0.200 5.422 1.00 0.00 C -HETATM 214 H11R LAL F 1 4.607 0.783 6.326 1.00 0.00 H -HETATM 215 H11S LAL F 1 3.464 -0.094 5.477 1.00 0.00 H -HETATM 216 C110 LAL F 1 4.619 0.998 4.153 1.00 0.00 C -HETATM 217 H10R LAL F 1 4.438 0.398 3.235 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.644 1.433 4.057 1.00 0.00 H -HETATM 219 C19 LAL F 1 3.745 2.318 4.277 1.00 0.00 C -HETATM 220 H9R LAL F 1 3.929 2.888 3.429 1.00 0.00 H -HETATM 221 H9S LAL F 1 3.777 2.876 5.185 1.00 0.00 H -HETATM 222 C18 LAL F 1 2.278 2.046 3.983 1.00 0.00 C -HETATM 223 H8R LAL F 1 1.943 1.425 4.783 1.00 0.00 H -HETATM 224 H8S LAL F 1 2.172 1.510 3.010 1.00 0.00 H -HETATM 225 C17 LAL F 1 1.282 3.235 4.164 1.00 0.00 C -HETATM 226 H7R LAL F 1 1.205 3.368 5.263 1.00 0.00 H -HETATM 227 H7S LAL F 1 0.266 2.902 3.906 1.00 0.00 H -HETATM 228 C16 LAL F 1 1.699 4.540 3.398 1.00 0.00 C -HETATM 229 H6R LAL F 1 2.757 4.729 3.377 1.00 0.00 H -HETATM 230 H6S LAL F 1 1.426 5.445 3.884 1.00 0.00 H -HETATM 231 C15 LAL F 1 1.182 4.606 1.877 1.00 0.00 C -HETATM 232 H5R LAL F 1 1.632 5.530 1.456 1.00 0.00 H -HETATM 233 H5S LAL F 1 0.062 4.777 1.833 1.00 0.00 H -HETATM 234 C14 LAL F 1 1.474 3.457 0.877 1.00 0.00 C -HETATM 235 H4R LAL F 1 1.198 3.721 -0.089 1.00 0.00 H -HETATM 236 H4S LAL F 1 0.770 2.718 1.182 1.00 0.00 H -HETATM 237 C13 LAL F 1 2.922 3.010 0.751 1.00 0.00 C -HETATM 238 H3R LAL F 1 3.415 2.499 1.610 1.00 0.00 H -HETATM 239 H3S LAL F 1 2.873 2.236 -0.009 1.00 0.00 H -HETATM 240 C12 LAL F 1 3.873 4.118 0.376 1.00 0.00 C -HETATM 241 H2R LAL F 1 4.007 4.868 1.108 1.00 0.00 H -HETATM 242 H2S LAL F 1 3.469 4.559 -0.533 1.00 0.00 H +HETATM 209 H12T LAL F 1 8.036 2.345 3.726 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.343 1.387 3.428 1.00 0.00 C +HETATM 211 H12R LAL F 1 7.458 0.752 3.642 1.00 0.00 H +HETATM 212 H12S LAL F 1 9.219 0.993 4.001 1.00 0.00 H +HETATM 213 C111 LAL F 1 8.600 1.357 1.854 1.00 0.00 C +HETATM 214 H11R LAL F 1 9.547 1.970 1.575 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.760 1.859 1.274 1.00 0.00 H +HETATM 216 C110 LAL F 1 8.718 -0.113 1.414 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.829 -0.649 1.686 1.00 0.00 H +HETATM 218 H10S LAL F 1 9.539 -0.549 1.964 1.00 0.00 H +HETATM 219 C19 LAL F 1 9.004 -0.295 -0.054 1.00 0.00 C +HETATM 220 H9R LAL F 1 9.500 -1.234 -0.295 1.00 0.00 H +HETATM 221 H9S LAL F 1 9.462 0.584 -0.552 1.00 0.00 H +HETATM 222 C18 LAL F 1 7.725 -0.458 -0.819 1.00 0.00 C +HETATM 223 H8R LAL F 1 7.091 0.457 -0.807 1.00 0.00 H +HETATM 224 H8S LAL F 1 7.108 -1.165 -0.290 1.00 0.00 H +HETATM 225 C17 LAL F 1 8.022 -0.797 -2.313 1.00 0.00 C +HETATM 226 H7R LAL F 1 8.820 -1.561 -2.353 1.00 0.00 H +HETATM 227 H7S LAL F 1 8.417 0.039 -2.930 1.00 0.00 H +HETATM 228 C16 LAL F 1 6.793 -1.262 -3.023 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.484 -2.221 -2.583 1.00 0.00 H +HETATM 230 H6S LAL F 1 6.916 -1.445 -4.114 1.00 0.00 H +HETATM 231 C15 LAL F 1 5.549 -0.376 -2.830 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.830 0.630 -3.212 1.00 0.00 H +HETATM 233 H5S LAL F 1 5.208 -0.301 -1.747 1.00 0.00 H +HETATM 234 C14 LAL F 1 4.283 -0.902 -3.408 1.00 0.00 C +HETATM 235 H4R LAL F 1 3.997 -1.838 -2.819 1.00 0.00 H +HETATM 236 H4S LAL F 1 4.427 -1.293 -4.477 1.00 0.00 H +HETATM 237 C13 LAL F 1 3.104 0.079 -3.429 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.301 -0.188 -4.075 1.00 0.00 H +HETATM 239 H3S LAL F 1 3.400 0.915 -3.906 1.00 0.00 H +HETATM 240 C12 LAL F 1 2.391 0.384 -2.084 1.00 0.00 C +HETATM 241 H2R LAL F 1 1.432 0.823 -2.210 1.00 0.00 H +HETATM 242 H2S LAL F 1 2.230 -0.568 -1.585 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 4 -HETATM 1 C12 OL A 1 -1.668 1.223 0.022 1.00 0.00 C -HETATM 2 H2R OL A 1 -1.064 1.216 0.836 1.00 0.00 H -HETATM 3 H2S OL A 1 -1.104 1.050 -0.866 1.00 0.00 H -HETATM 4 C13 OL A 1 -2.479 2.502 -0.004 1.00 0.00 C -HETATM 5 H3R OL A 1 -1.756 3.346 -0.228 1.00 0.00 H -HETATM 6 H3S OL A 1 -3.183 2.353 -0.798 1.00 0.00 H -HETATM 7 C14 OL A 1 -3.123 2.806 1.314 1.00 0.00 C -HETATM 8 H4R OL A 1 -3.524 3.856 1.466 1.00 0.00 H -HETATM 9 H4S OL A 1 -4.051 2.216 1.192 1.00 0.00 H -HETATM 10 C15 OL A 1 -2.380 2.490 2.608 1.00 0.00 C -HETATM 11 H5R OL A 1 -2.233 1.437 2.764 1.00 0.00 H -HETATM 12 H5S OL A 1 -1.323 2.949 2.603 1.00 0.00 H -HETATM 13 C16 OL A 1 -3.062 3.061 3.820 1.00 0.00 C -HETATM 14 H6R OL A 1 -2.606 2.641 4.735 1.00 0.00 H -HETATM 15 H6S OL A 1 -2.903 4.101 3.932 1.00 0.00 H -HETATM 16 C17 OL A 1 -4.558 2.895 3.924 1.00 0.00 C -HETATM 17 H7R OL A 1 -5.031 3.345 4.833 1.00 0.00 H -HETATM 18 H7S OL A 1 -5.062 3.438 3.116 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.160 1.494 3.852 1.00 0.00 C -HETATM 20 H8R OL A 1 -4.801 0.886 3.000 1.00 0.00 H -HETATM 21 H8S OL A 1 -4.931 0.897 4.756 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.643 1.499 3.720 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.187 1.783 4.600 1.00 0.00 H -HETATM 24 C110 OL A 1 -7.331 1.404 2.578 1.00 0.00 C -HETATM 25 H10R OL A 1 -8.302 1.577 2.671 1.00 0.00 H -HETATM 26 C111 OL A 1 -6.855 0.858 1.300 1.00 0.00 C -HETATM 27 H11R OL A 1 -5.828 0.655 1.411 1.00 0.00 H -HETATM 28 H11S OL A 1 -7.346 -0.080 1.172 1.00 0.00 H -HETATM 29 C112 OL A 1 -7.235 1.865 0.264 1.00 0.00 C -HETATM 30 H12R OL A 1 -8.129 2.380 0.608 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.447 2.619 0.151 1.00 0.00 H -HETATM 32 C113 OL A 1 -7.390 1.246 -1.108 1.00 0.00 C -HETATM 33 H13R OL A 1 -8.242 0.562 -1.005 1.00 0.00 H -HETATM 34 H13S OL A 1 -7.754 2.000 -1.758 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.144 0.571 -1.719 1.00 0.00 C -HETATM 36 H14R OL A 1 -5.367 1.236 -1.947 1.00 0.00 H -HETATM 37 H14S OL A 1 -5.700 -0.165 -1.010 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.518 -0.253 -2.945 1.00 0.00 C -HETATM 39 H15R OL A 1 -7.216 -0.937 -2.566 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.024 0.278 -3.754 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.337 -1.114 -3.461 1.00 0.00 C -HETATM 42 H16R OL A 1 -4.959 -1.760 -2.648 1.00 0.00 H -HETATM 43 H16S OL A 1 -5.639 -1.838 -4.184 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.275 -0.268 -4.189 1.00 0.00 C -HETATM 45 H17R OL A 1 -4.727 0.390 -4.986 1.00 0.00 H -HETATM 46 H17S OL A 1 -3.720 0.328 -3.481 1.00 0.00 H -HETATM 47 C118 OL A 1 -3.258 -1.118 -4.887 1.00 0.00 C -HETATM 48 H18R OL A 1 -2.482 -0.430 -5.280 1.00 0.00 H -HETATM 49 H18S OL A 1 -3.540 -1.898 -5.641 1.00 0.00 H -HETATM 50 H18T OL A 1 -2.841 -1.816 -4.155 1.00 0.00 H +HETATM 1 C12 OL A 1 -3.962 2.840 1.042 1.00 0.00 C +HETATM 2 H2R OL A 1 -3.086 3.411 0.655 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.892 3.428 0.882 1.00 0.00 H +HETATM 4 C13 OL A 1 -3.614 2.556 2.439 1.00 0.00 C +HETATM 5 H3R OL A 1 -2.782 1.889 2.445 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.313 3.394 2.956 1.00 0.00 H +HETATM 7 C14 OL A 1 -4.793 2.063 3.324 1.00 0.00 C +HETATM 8 H4R OL A 1 -5.540 2.831 3.225 1.00 0.00 H +HETATM 9 H4S OL A 1 -5.270 1.181 2.855 1.00 0.00 H +HETATM 10 C15 OL A 1 -4.520 1.780 4.789 1.00 0.00 C +HETATM 11 H5R OL A 1 -4.402 2.644 5.432 1.00 0.00 H +HETATM 12 H5S OL A 1 -5.479 1.344 5.139 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.396 0.806 5.186 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.438 0.885 4.744 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.160 0.930 6.261 1.00 0.00 H +HETATM 16 C17 OL A 1 -3.745 -0.646 5.047 1.00 0.00 C +HETATM 17 H7R OL A 1 -3.338 -1.055 5.923 1.00 0.00 H +HETATM 18 H7S OL A 1 -4.815 -0.787 5.126 1.00 0.00 H +HETATM 19 C18 OL A 1 -3.239 -1.315 3.788 1.00 0.00 C +HETATM 20 H8R OL A 1 -3.580 -0.852 2.907 1.00 0.00 H +HETATM 21 H8S OL A 1 -2.100 -1.156 3.630 1.00 0.00 H +HETATM 22 C19 OL A 1 -3.577 -2.738 3.585 1.00 0.00 C +HETATM 23 H9R OL A 1 -3.013 -3.383 4.243 1.00 0.00 H +HETATM 24 C110 OL A 1 -4.482 -3.349 2.809 1.00 0.00 C +HETATM 25 H10R OL A 1 -4.644 -4.440 2.745 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.485 -2.605 1.964 1.00 0.00 C +HETATM 27 H11R OL A 1 -6.416 -2.601 2.583 1.00 0.00 H +HETATM 28 H11S OL A 1 -5.121 -1.568 1.814 1.00 0.00 H +HETATM 29 C112 OL A 1 -5.577 -3.287 0.565 1.00 0.00 C +HETATM 30 H12R OL A 1 -4.866 -4.102 0.526 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.615 -3.659 0.426 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.312 -2.403 -0.672 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.522 -1.689 -0.558 1.00 0.00 H +HETATM 34 H13S OL A 1 -4.804 -2.982 -1.468 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.528 -1.754 -1.176 1.00 0.00 C +HETATM 36 H14R OL A 1 -6.339 -1.288 -2.076 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.253 -2.531 -1.475 1.00 0.00 H +HETATM 38 C115 OL A 1 -7.181 -0.859 -0.152 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.565 -1.506 0.648 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.465 -0.269 0.394 1.00 0.00 H +HETATM 41 C116 OL A 1 -8.253 0.046 -0.777 1.00 0.00 C +HETATM 42 H16R OL A 1 -7.979 0.554 -1.731 1.00 0.00 H +HETATM 43 H16S OL A 1 -9.174 -0.548 -0.889 1.00 0.00 H +HETATM 44 C117 OL A 1 -8.700 1.106 0.159 1.00 0.00 C +HETATM 45 H17R OL A 1 -9.547 1.551 -0.382 1.00 0.00 H +HETATM 46 H17S OL A 1 -9.068 0.690 1.169 1.00 0.00 H +HETATM 47 C118 OL A 1 -7.732 2.261 0.509 1.00 0.00 C +HETATM 48 H18R OL A 1 -8.210 3.074 1.066 1.00 0.00 H +HETATM 49 H18S OL A 1 -7.408 2.636 -0.429 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.930 2.109 1.240 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -2.568 0.024 0.167 1.00 0.00 C -HETATM 53 O12 PH- B 1 -3.217 -0.406 -0.750 1.00 0.00 O -HETATM 54 O11 PH- B 1 -2.688 -0.481 1.421 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.138 -1.808 1.711 1.00 0.00 C -HETATM 56 HR PH- B 1 -3.052 -1.958 2.819 1.00 0.00 H -HETATM 57 HS PH- B 1 -2.521 -2.505 1.215 1.00 0.00 H -HETATM 58 C2 PH- B 1 -4.637 -1.980 1.390 1.00 0.00 C -HETATM 59 HX PH- B 1 -5.031 -1.063 0.914 1.00 0.00 H -HETATM 60 C3 PH- B 1 -5.496 -2.370 2.633 1.00 0.00 C -HETATM 61 HA PH- B 1 -5.470 -3.453 2.670 1.00 0.00 H -HETATM 62 HB PH- B 1 -6.540 -1.909 2.505 1.00 0.00 H -HETATM 63 O31 PH- B 1 -5.021 -1.914 3.802 1.00 0.00 O -HETATM 64 P31 PH- B 1 -5.818 -2.172 5.135 1.00 0.00 P -HETATM 65 O32 PH- B 1 -7.172 -1.575 5.131 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -7.383 -2.269 5.713 1.00 0.00 H -HETATM 67 O33 PH- B 1 -5.146 -1.572 6.297 1.00 0.00 O -HETATM 68 O34 PH- B 1 -6.309 -3.603 5.270 1.00 0.00 O -HETATM 69 O21 PH- B 1 -4.540 -3.008 0.345 1.00 0.00 O -HETATM 70 C21 PH- B 1 -5.600 -3.327 -0.354 1.00 0.00 C -HETATM 71 O22 PH- B 1 -6.648 -2.654 -0.304 1.00 0.00 O +HETATM 52 C11 PH- B 1 -4.165 1.620 0.199 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.289 0.525 0.674 1.00 0.00 O +HETATM 54 O11 PH- B 1 -4.123 1.913 -1.155 1.00 0.00 O +HETATM 55 C1 PH- B 1 -4.641 0.961 -2.070 1.00 0.00 C +HETATM 56 HR PH- B 1 -5.734 0.883 -1.952 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.047 0.009 -1.949 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.466 1.499 -3.578 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.354 1.216 -4.103 1.00 0.00 H +HETATM 60 C3 PH- B 1 -4.170 3.008 -3.590 1.00 0.00 C +HETATM 61 HA PH- B 1 -5.103 3.513 -3.400 1.00 0.00 H +HETATM 62 HB PH- B 1 -3.370 3.233 -2.871 1.00 0.00 H +HETATM 63 O31 PH- B 1 -3.574 3.445 -4.849 1.00 0.00 O +HETATM 64 P31 PH- B 1 -4.301 3.313 -6.249 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.752 1.964 -6.651 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.355 2.413 -7.424 1.00 0.00 H +HETATM 67 O33 PH- B 1 -3.604 3.930 -7.439 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.733 2.975 -6.144 1.00 0.00 O +HETATM 69 O21 PH- B 1 -3.346 0.828 -4.113 1.00 0.00 O +HETATM 70 C21 PH- B 1 -3.468 -0.444 -4.438 1.00 0.00 C +HETATM 71 O22 PH- B 1 -4.404 -1.172 -4.086 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 0.666 -2.726 4.612 1.00 0.00 C -HETATM 74 H16R AR C 1 0.315 -3.145 3.609 1.00 0.00 H -HETATM 75 H16S AR C 1 -0.080 -3.097 5.384 1.00 0.00 H -HETATM 76 C115 AR C 1 2.084 -3.136 4.868 1.00 0.00 C -HETATM 77 H15R AR C 1 2.596 -2.510 5.598 1.00 0.00 H -HETATM 78 C114 AR C 1 2.740 -4.133 4.342 1.00 0.00 C -HETATM 79 H14R AR C 1 3.780 -4.248 4.482 1.00 0.00 H -HETATM 80 C113 AR C 1 2.306 -5.191 3.417 1.00 0.00 C -HETATM 81 H13R AR C 1 1.218 -5.130 3.375 1.00 0.00 H -HETATM 82 H13S AR C 1 2.634 -6.224 3.743 1.00 0.00 H -HETATM 83 C112 AR C 1 2.839 -4.864 2.038 1.00 0.00 C -HETATM 84 H12R AR C 1 3.926 -4.715 1.926 1.00 0.00 H -HETATM 85 C111 AR C 1 2.205 -4.705 0.893 1.00 0.00 C -HETATM 86 H11R AR C 1 2.814 -4.573 0.027 1.00 0.00 H -HETATM 87 C110 AR C 1 0.731 -4.690 0.630 1.00 0.00 C -HETATM 88 H10R AR C 1 0.218 -5.252 1.432 1.00 0.00 H -HETATM 89 H10S AR C 1 0.579 -5.249 -0.277 1.00 0.00 H -HETATM 90 C19 AR C 1 0.193 -3.358 0.728 1.00 0.00 C -HETATM 91 H9R AR C 1 0.033 -2.939 1.727 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.274 -2.623 -0.273 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.660 -1.599 0.071 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.266 -2.691 -1.710 1.00 0.00 C -HETATM 95 H7R AR C 1 0.419 -2.108 -2.243 1.00 0.00 H -HETATM 96 H7S AR C 1 -1.093 -2.057 -2.020 1.00 0.00 H -HETATM 97 C16 AR C 1 -0.391 -4.023 -2.212 1.00 0.00 C -HETATM 98 H6R AR C 1 0.554 -4.575 -2.540 1.00 0.00 H -HETATM 99 C15 AR C 1 -1.531 -4.651 -2.289 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.449 -5.682 -2.648 1.00 0.00 H -HETATM 101 C14 AR C 1 -2.973 -4.077 -2.232 1.00 0.00 C -HETATM 102 H4R AR C 1 -3.291 -3.925 -3.256 1.00 0.00 H -HETATM 103 H4S AR C 1 -2.987 -3.116 -1.805 1.00 0.00 H -HETATM 104 C13 AR C 1 -3.918 -4.980 -1.417 1.00 0.00 C -HETATM 105 H3R AR C 1 -3.917 -6.026 -1.721 1.00 0.00 H -HETATM 106 H3S AR C 1 -3.368 -5.011 -0.424 1.00 0.00 H -HETATM 107 C12 AR C 1 -5.353 -4.477 -1.364 1.00 0.00 C -HETATM 108 H2R AR C 1 -5.989 -5.254 -0.911 1.00 0.00 H -HETATM 109 H2S AR C 1 -5.841 -4.237 -2.279 1.00 0.00 H -HETATM 110 C117 AR C 1 0.585 -1.195 4.516 1.00 0.00 C -HETATM 111 H17R AR C 1 0.833 -0.789 5.425 1.00 0.00 H -HETATM 112 H17S AR C 1 1.389 -1.008 3.830 1.00 0.00 H -HETATM 113 C118 AR C 1 -0.777 -0.628 4.093 1.00 0.00 C -HETATM 114 H18R AR C 1 -0.708 0.445 4.064 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.973 -1.102 3.154 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.922 -0.971 4.985 1.00 0.00 C -HETATM 117 H19R AR C 1 -2.807 -0.542 4.547 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.135 -1.998 5.174 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.976 -0.170 6.318 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.943 -0.283 6.730 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.807 0.931 6.184 1.00 0.00 H -HETATM 122 H20T AR C 1 -1.272 -0.493 7.096 1.00 0.00 H +HETATM 73 C116 AR C 1 0.964 -1.215 2.691 1.00 0.00 C +HETATM 74 H16R AR C 1 1.734 -0.895 2.001 1.00 0.00 H +HETATM 75 H16S AR C 1 0.043 -1.393 2.100 1.00 0.00 H +HETATM 76 C115 AR C 1 1.303 -2.407 3.482 1.00 0.00 C +HETATM 77 H15R AR C 1 2.063 -2.157 4.251 1.00 0.00 H +HETATM 78 C114 AR C 1 0.773 -3.604 3.447 1.00 0.00 C +HETATM 79 H14R AR C 1 1.054 -4.279 4.299 1.00 0.00 H +HETATM 80 C113 AR C 1 -0.375 -4.076 2.651 1.00 0.00 C +HETATM 81 H13R AR C 1 -0.866 -3.351 2.024 1.00 0.00 H +HETATM 82 H13S AR C 1 -1.224 -4.395 3.247 1.00 0.00 H +HETATM 83 C112 AR C 1 0.111 -5.008 1.613 1.00 0.00 C +HETATM 84 H12R AR C 1 1.219 -5.140 1.585 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.617 -5.760 0.812 1.00 0.00 C +HETATM 86 H11R AR C 1 -0.156 -6.522 0.209 1.00 0.00 H +HETATM 87 C110 AR C 1 -2.034 -5.564 0.584 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.645 -5.744 1.495 1.00 0.00 H +HETATM 89 H10S AR C 1 -2.454 -6.323 -0.122 1.00 0.00 H +HETATM 90 C19 AR C 1 -2.290 -4.238 -0.065 1.00 0.00 C +HETATM 91 H9R AR C 1 -2.341 -3.422 0.646 1.00 0.00 H +HETATM 92 C18 AR C 1 -2.476 -3.938 -1.303 1.00 0.00 C +HETATM 93 H8R AR C 1 -2.590 -2.890 -1.593 1.00 0.00 H +HETATM 94 C17 AR C 1 -2.564 -4.838 -2.506 1.00 0.00 C +HETATM 95 H7R AR C 1 -3.348 -4.435 -3.173 1.00 0.00 H +HETATM 96 H7S AR C 1 -2.873 -5.893 -2.237 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.286 -4.962 -3.317 1.00 0.00 C +HETATM 98 H6R AR C 1 -0.846 -5.996 -3.343 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.730 -3.986 -4.075 1.00 0.00 C +HETATM 100 H5R AR C 1 0.196 -4.157 -4.629 1.00 0.00 H +HETATM 101 C14 AR C 1 -1.234 -2.562 -4.119 1.00 0.00 C +HETATM 102 H4R AR C 1 -0.387 -1.804 -4.038 1.00 0.00 H +HETATM 103 H4S AR C 1 -1.886 -2.337 -3.260 1.00 0.00 H +HETATM 104 C13 AR C 1 -2.018 -2.378 -5.393 1.00 0.00 C +HETATM 105 H3R AR C 1 -1.412 -2.670 -6.202 1.00 0.00 H +HETATM 106 H3S AR C 1 -2.861 -3.047 -5.331 1.00 0.00 H +HETATM 107 C12 AR C 1 -2.538 -0.954 -5.562 1.00 0.00 C +HETATM 108 H2R AR C 1 -1.682 -0.269 -5.728 1.00 0.00 H +HETATM 109 H2S AR C 1 -3.022 -0.763 -6.532 1.00 0.00 H +HETATM 110 C117 AR C 1 0.728 -0.070 3.644 1.00 0.00 C +HETATM 111 H17R AR C 1 -0.110 -0.328 4.330 1.00 0.00 H +HETATM 112 H17S AR C 1 1.632 0.156 4.205 1.00 0.00 H +HETATM 113 C118 AR C 1 0.329 1.158 3.001 1.00 0.00 C +HETATM 114 H18R AR C 1 1.082 1.327 2.251 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.651 0.999 2.488 1.00 0.00 H +HETATM 116 C119 AR C 1 0.211 2.307 3.920 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.551 2.095 4.645 1.00 0.00 H +HETATM 118 H19S AR C 1 1.144 2.445 4.530 1.00 0.00 H +HETATM 119 C120 AR C 1 0.014 3.627 3.236 1.00 0.00 C +HETATM 120 H20R AR C 1 -0.014 4.472 3.955 1.00 0.00 H +HETATM 121 H20S AR C 1 -0.973 3.739 2.717 1.00 0.00 H +HETATM 122 H20T AR C 1 0.759 3.932 2.561 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 3.318 3.466 -2.999 1.00 0.00 C -HETATM 125 H16R DHA D 1 4.389 3.650 -2.925 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.859 1.992 -3.149 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.776 1.939 -3.314 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.027 1.418 -2.254 1.00 0.00 H -HETATM 129 C114 DHA D 1 3.629 1.452 -4.333 1.00 0.00 C -HETATM 130 H14R DHA D 1 4.646 1.394 -4.138 1.00 0.00 H -HETATM 131 C113 DHA D 1 3.069 1.094 -5.496 1.00 0.00 C -HETATM 132 H13R DHA D 1 3.729 0.603 -6.154 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.644 1.179 -6.012 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.566 2.001 -6.600 1.00 0.00 H -HETATM 135 H12S DHA D 1 0.954 1.348 -5.168 1.00 0.00 H -HETATM 136 C111 DHA D 1 1.286 -0.067 -6.710 1.00 0.00 C -HETATM 137 H11R DHA D 1 1.402 -0.011 -7.767 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.865 -1.240 -6.222 1.00 0.00 C -HETATM 139 H10R DHA D 1 0.737 -2.143 -6.890 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.779 -1.538 -4.750 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.258 -1.831 -4.537 1.00 0.00 H -HETATM 142 H9S DHA D 1 1.117 -0.702 -4.057 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.700 -2.735 -4.481 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.504 -3.667 -4.944 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.837 -2.563 -3.738 1.00 0.00 C -HETATM 146 H7R DHA D 1 3.040 -1.597 -3.283 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.891 -3.696 -3.546 1.00 0.00 C -HETATM 148 H6R DHA D 1 3.334 -4.631 -3.487 1.00 0.00 H -HETATM 149 H6S DHA D 1 4.356 -3.615 -2.576 1.00 0.00 H -HETATM 150 C15 DHA D 1 5.031 -3.763 -4.563 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.874 -4.522 -5.253 1.00 0.00 H -HETATM 152 C14 DHA D 1 6.082 -2.939 -4.720 1.00 0.00 C -HETATM 153 H4R DHA D 1 6.847 -3.106 -5.487 1.00 0.00 H -HETATM 154 C13 DHA D 1 6.391 -1.786 -3.783 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.566 -1.532 -3.087 1.00 0.00 H -HETATM 156 H3S DHA D 1 7.229 -2.173 -3.147 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.842 -0.565 -4.524 1.00 0.00 C -HETATM 158 H2R DHA D 1 5.886 -0.098 -4.862 1.00 0.00 H -HETATM 159 H2S DHA D 1 7.457 -0.773 -5.375 1.00 0.00 H -HETATM 160 C117 DHA D 1 2.419 4.485 -2.950 1.00 0.00 C -HETATM 161 H17R DHA D 1 2.840 5.425 -2.806 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.925 4.368 -2.917 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.571 3.526 -2.392 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.501 5.220 -2.365 1.00 0.00 H -HETATM 165 C119 DHA D 1 0.260 4.389 -4.275 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.793 4.915 -5.076 1.00 0.00 H -HETATM 167 C120 DHA D 1 -0.871 3.773 -4.609 1.00 0.00 C -HETATM 168 H20R DHA D 1 -1.207 3.865 -5.629 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.736 2.981 -3.634 1.00 0.00 C -HETATM 170 H21R DHA D 1 -1.676 3.462 -2.657 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.768 2.891 -3.947 1.00 0.00 H -HETATM 172 C122 DHA D 1 -1.150 1.549 -3.518 1.00 0.00 C -HETATM 173 H22R DHA D 1 -1.756 0.954 -2.843 1.00 0.00 H -HETATM 174 H22S DHA D 1 -0.165 1.613 -3.002 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.051 0.993 -4.454 1.00 0.00 H +HETATM 124 C116 DHA D 1 0.359 4.600 -3.750 1.00 0.00 C +HETATM 125 H16R DHA D 1 -0.026 5.653 -3.804 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.260 4.358 -2.531 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.210 4.929 -2.572 1.00 0.00 H +HETATM 128 H15S DHA D 1 1.549 3.293 -2.469 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.448 4.880 -1.353 1.00 0.00 C +HETATM 130 H14R DHA D 1 0.196 5.938 -1.453 1.00 0.00 H +HETATM 131 C113 DHA D 1 -0.141 4.190 -0.405 1.00 0.00 C +HETATM 132 H13R DHA D 1 -0.790 4.772 0.259 1.00 0.00 H +HETATM 133 C112 DHA D 1 -0.040 2.741 -0.234 1.00 0.00 C +HETATM 134 H12R DHA D 1 -0.455 2.479 0.749 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.977 2.360 -0.163 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.903 2.119 -1.301 1.00 0.00 C +HETATM 137 H11R DHA D 1 -1.129 2.860 -2.077 1.00 0.00 H +HETATM 138 C110 DHA D 1 -1.373 0.916 -1.477 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.964 0.697 -2.323 1.00 0.00 H +HETATM 140 C19 DHA D 1 -1.151 -0.221 -0.578 1.00 0.00 C +HETATM 141 H9R DHA D 1 -2.111 -0.757 -0.435 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.830 0.065 0.442 1.00 0.00 H +HETATM 143 C18 DHA D 1 -0.035 -1.070 -1.180 1.00 0.00 C +HETATM 144 H8R DHA D 1 0.193 -0.846 -2.226 1.00 0.00 H +HETATM 145 C17 DHA D 1 0.355 -2.245 -0.667 1.00 0.00 C +HETATM 146 H7R DHA D 1 0.026 -2.506 0.362 1.00 0.00 H +HETATM 147 C16 DHA D 1 1.135 -3.321 -1.375 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.100 -3.010 -2.438 1.00 0.00 H +HETATM 149 H6S DHA D 1 0.609 -4.286 -1.219 1.00 0.00 H +HETATM 150 C15 DHA D 1 2.500 -3.440 -0.895 1.00 0.00 C +HETATM 151 H5R DHA D 1 3.085 -4.246 -1.231 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.069 -2.683 0.027 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.591 -1.821 0.495 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.484 -2.882 0.445 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.167 -2.389 -0.229 1.00 0.00 H +HETATM 156 H3S DHA D 1 4.803 -3.937 0.350 1.00 0.00 H +HETATM 157 C12 DHA D 1 4.786 -2.418 1.828 1.00 0.00 C +HETATM 158 H2R DHA D 1 4.145 -3.004 2.521 1.00 0.00 H +HETATM 159 H2S DHA D 1 5.816 -2.721 1.953 1.00 0.00 H +HETATM 160 C117 DHA D 1 0.013 3.763 -4.720 1.00 0.00 C +HETATM 161 H17R DHA D 1 -0.808 4.024 -5.328 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.338 2.293 -4.865 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.648 1.789 -4.006 1.00 0.00 H +HETATM 164 H18S DHA D 1 -0.605 1.784 -5.183 1.00 0.00 H +HETATM 165 C119 DHA D 1 1.404 2.164 -5.903 1.00 0.00 C +HETATM 166 H19R DHA D 1 2.123 2.990 -5.889 1.00 0.00 H +HETATM 167 C120 DHA D 1 1.623 1.218 -6.776 1.00 0.00 C +HETATM 168 H20R DHA D 1 2.399 1.439 -7.552 1.00 0.00 H +HETATM 169 C121 DHA D 1 0.875 -0.033 -6.999 1.00 0.00 C +HETATM 170 H21R DHA D 1 0.382 -0.433 -6.085 1.00 0.00 H +HETATM 171 H21S DHA D 1 0.115 -0.046 -7.860 1.00 0.00 H +HETATM 172 C122 DHA D 1 2.064 -1.053 -7.203 1.00 0.00 C +HETATM 173 H22R DHA D 1 1.736 -2.058 -7.155 1.00 0.00 H +HETATM 174 H22S DHA D 1 2.818 -0.979 -6.403 1.00 0.00 H +HETATM 175 H22T DHA D 1 2.593 -0.877 -8.144 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 7.638 0.442 -3.700 1.00 0.00 C -HETATM 178 O12 PS E 1 8.864 0.355 -3.613 1.00 0.00 O -HETATM 179 O11 PS E 1 6.880 1.372 -3.130 1.00 0.00 O -HETATM 180 C1 PS E 1 7.321 2.123 -1.990 1.00 0.00 C -HETATM 181 HR PS E 1 6.994 3.172 -2.041 1.00 0.00 H -HETATM 182 HS PS E 1 8.418 2.135 -1.972 1.00 0.00 H -HETATM 183 C2 PS E 1 6.693 1.647 -0.665 1.00 0.00 C -HETATM 184 HX PS E 1 7.221 2.003 0.207 1.00 0.00 H -HETATM 185 C3 PS E 1 6.656 0.121 -0.676 1.00 0.00 C -HETATM 186 HA PS E 1 7.653 -0.249 -0.671 1.00 0.00 H -HETATM 187 HB PS E 1 6.185 -0.188 -1.540 1.00 0.00 H -HETATM 188 O31 PS E 1 5.989 -0.411 0.482 1.00 0.00 O -HETATM 189 P31 PS E 1 5.744 -1.966 0.523 1.00 0.00 P -HETATM 190 O32 PS E 1 4.569 -2.112 -0.498 1.00 0.00 O -HETATM 191 C31 PS E 1 3.489 -1.156 -0.646 1.00 0.00 C -HETATM 192 H1A PS E 1 2.761 -1.628 -1.354 1.00 0.00 H -HETATM 193 H1B PS E 1 3.888 -0.306 -1.138 1.00 0.00 H -HETATM 194 C32 PS E 1 2.816 -0.745 0.668 1.00 0.00 C -HETATM 195 H2A PS E 1 3.370 -0.001 1.189 1.00 0.00 H -HETATM 196 N31 PS E 1 2.668 -1.865 1.671 1.00 0.00 N -HETATM 197 HN1A PS E 1 3.578 -2.316 1.960 1.00 0.00 H -HETATM 198 HN1B PS E 1 1.988 -1.718 2.476 1.00 0.00 H -HETATM 199 HN1C PS E 1 2.182 -2.551 1.075 1.00 0.00 H -HETATM 200 C33 PS E 1 1.477 -0.129 0.400 1.00 0.00 C -HETATM 201 O33 PS E 1 5.180 -2.414 1.818 1.00 0.00 O -HETATM 202 O34 PS E 1 6.916 -2.718 0.023 1.00 0.00 O -HETATM 203 O21 PS E 1 5.312 2.173 -0.436 1.00 0.00 O -HETATM 204 C21 PS E 1 5.180 3.486 -0.068 1.00 0.00 C -HETATM 205 O22 PS E 1 6.164 4.279 -0.056 1.00 0.00 O -HETATM 206 O35 PS E 1 0.708 -0.297 1.291 1.00 0.00 O -HETATM 207 O36 PS E 1 1.175 0.293 -0.711 1.00 0.00 O +HETATM 177 C11 PS E 1 4.677 -0.947 2.138 1.00 0.00 C +HETATM 178 O12 PS E 1 4.458 -0.585 3.252 1.00 0.00 O +HETATM 179 O11 PS E 1 5.112 -0.161 1.157 1.00 0.00 O +HETATM 180 C1 PS E 1 5.046 1.275 1.340 1.00 0.00 C +HETATM 181 HR PS E 1 5.611 1.600 2.173 1.00 0.00 H +HETATM 182 HS PS E 1 5.514 1.705 0.388 1.00 0.00 H +HETATM 183 C2 PS E 1 3.600 1.857 1.229 1.00 0.00 C +HETATM 184 HX PS E 1 3.170 1.709 2.253 1.00 0.00 H +HETATM 185 C3 PS E 1 3.662 3.365 1.108 1.00 0.00 C +HETATM 186 HA PS E 1 4.508 3.736 0.479 1.00 0.00 H +HETATM 187 HB PS E 1 2.788 3.774 0.574 1.00 0.00 H +HETATM 188 O31 PS E 1 3.711 3.999 2.404 1.00 0.00 O +HETATM 189 P31 PS E 1 5.006 4.306 3.158 1.00 0.00 P +HETATM 190 O32 PS E 1 5.162 3.070 4.145 1.00 0.00 O +HETATM 191 C31 PS E 1 4.121 2.422 4.894 1.00 0.00 C +HETATM 192 H1A PS E 1 4.449 1.555 5.553 1.00 0.00 H +HETATM 193 H1B PS E 1 3.382 2.055 4.214 1.00 0.00 H +HETATM 194 C32 PS E 1 3.361 3.428 5.775 1.00 0.00 C +HETATM 195 H2A PS E 1 2.606 3.916 5.208 1.00 0.00 H +HETATM 196 N31 PS E 1 4.323 4.482 6.389 1.00 0.00 N +HETATM 197 HN1A PS E 1 4.442 5.025 5.585 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.689 5.032 7.022 1.00 0.00 H +HETATM 199 HN1C PS E 1 5.198 3.967 6.734 1.00 0.00 H +HETATM 200 C33 PS E 1 2.596 2.641 6.854 1.00 0.00 C +HETATM 201 O33 PS E 1 4.796 5.533 3.945 1.00 0.00 O +HETATM 202 O34 PS E 1 6.124 4.161 2.187 1.00 0.00 O +HETATM 203 O21 PS E 1 2.894 1.272 0.143 1.00 0.00 O +HETATM 204 C21 PS E 1 3.229 1.316 -1.146 1.00 0.00 C +HETATM 205 O22 PS E 1 4.039 2.094 -1.643 1.00 0.00 O +HETATM 206 O35 PS E 1 2.069 1.581 6.522 1.00 0.00 O +HETATM 207 O36 PS E 1 2.608 3.192 7.911 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 5.185 -2.173 5.804 1.00 0.00 H -HETATM 210 C112 LAL F 1 5.229 -1.469 4.974 1.00 0.00 C -HETATM 211 H12R LAL F 1 5.096 -1.973 4.106 1.00 0.00 H -HETATM 212 H12S LAL F 1 6.301 -1.251 4.941 1.00 0.00 H -HETATM 213 C111 LAL F 1 4.447 -0.226 5.282 1.00 0.00 C -HETATM 214 H11R LAL F 1 4.666 0.136 6.293 1.00 0.00 H -HETATM 215 H11S LAL F 1 3.435 -0.459 5.347 1.00 0.00 H -HETATM 216 C110 LAL F 1 4.565 0.863 4.183 1.00 0.00 C -HETATM 217 H10R LAL F 1 4.157 0.393 3.315 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.558 1.204 4.002 1.00 0.00 H -HETATM 219 C19 LAL F 1 3.697 2.076 4.321 1.00 0.00 C -HETATM 220 H9R LAL F 1 4.026 2.818 3.648 1.00 0.00 H -HETATM 221 H9S LAL F 1 3.691 2.560 5.279 1.00 0.00 H -HETATM 222 C18 LAL F 1 2.218 1.832 4.135 1.00 0.00 C -HETATM 223 H8R LAL F 1 1.866 1.095 4.805 1.00 0.00 H -HETATM 224 H8S LAL F 1 1.920 1.483 3.133 1.00 0.00 H -HETATM 225 C17 LAL F 1 1.438 3.130 4.307 1.00 0.00 C -HETATM 226 H7R LAL F 1 1.576 3.466 5.331 1.00 0.00 H -HETATM 227 H7S LAL F 1 0.458 2.775 4.185 1.00 0.00 H -HETATM 228 C16 LAL F 1 1.787 4.345 3.388 1.00 0.00 C -HETATM 229 H6R LAL F 1 2.840 4.652 3.436 1.00 0.00 H -HETATM 230 H6S LAL F 1 1.369 5.170 3.905 1.00 0.00 H -HETATM 231 C15 LAL F 1 1.229 4.389 1.889 1.00 0.00 C -HETATM 232 H5R LAL F 1 1.806 5.172 1.292 1.00 0.00 H -HETATM 233 H5S LAL F 1 0.168 4.703 2.011 1.00 0.00 H -HETATM 234 C14 LAL F 1 1.349 3.167 0.901 1.00 0.00 C -HETATM 235 H4R LAL F 1 0.875 3.524 0.002 1.00 0.00 H -HETATM 236 H4S LAL F 1 0.746 2.307 1.254 1.00 0.00 H -HETATM 237 C13 LAL F 1 2.816 2.724 0.618 1.00 0.00 C -HETATM 238 H3R LAL F 1 2.946 2.049 1.471 1.00 0.00 H -HETATM 239 H3S LAL F 1 2.876 2.119 -0.266 1.00 0.00 H -HETATM 240 C12 LAL F 1 3.787 3.863 0.434 1.00 0.00 C -HETATM 241 H2R LAL F 1 3.900 4.410 1.394 1.00 0.00 H -HETATM 242 H2S LAL F 1 3.461 4.684 -0.229 1.00 0.00 H +HETATM 209 H12T LAL F 1 8.444 2.785 3.411 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.443 1.768 3.201 1.00 0.00 C +HETATM 211 H12R LAL F 1 7.431 1.431 3.487 1.00 0.00 H +HETATM 212 H12S LAL F 1 9.227 1.279 3.770 1.00 0.00 H +HETATM 213 C111 LAL F 1 8.617 1.647 1.703 1.00 0.00 C +HETATM 214 H11R LAL F 1 9.482 2.282 1.417 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.697 1.891 1.171 1.00 0.00 H +HETATM 216 C110 LAL F 1 8.875 0.161 1.384 1.00 0.00 C +HETATM 217 H10R LAL F 1 7.986 -0.406 1.734 1.00 0.00 H +HETATM 218 H10S LAL F 1 9.667 -0.245 1.974 1.00 0.00 H +HETATM 219 C19 LAL F 1 8.992 -0.172 -0.144 1.00 0.00 C +HETATM 220 H9R LAL F 1 9.577 -1.091 -0.170 1.00 0.00 H +HETATM 221 H9S LAL F 1 9.444 0.691 -0.636 1.00 0.00 H +HETATM 222 C18 LAL F 1 7.634 -0.507 -0.728 1.00 0.00 C +HETATM 223 H8R LAL F 1 7.012 0.357 -0.558 1.00 0.00 H +HETATM 224 H8S LAL F 1 7.092 -1.244 -0.203 1.00 0.00 H +HETATM 225 C17 LAL F 1 7.815 -0.935 -2.133 1.00 0.00 C +HETATM 226 H7R LAL F 1 8.580 -1.674 -2.122 1.00 0.00 H +HETATM 227 H7S LAL F 1 8.292 -0.104 -2.649 1.00 0.00 H +HETATM 228 C16 LAL F 1 6.548 -1.297 -2.843 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.165 -2.238 -2.392 1.00 0.00 H +HETATM 230 H6S LAL F 1 6.759 -1.523 -3.916 1.00 0.00 H +HETATM 231 C15 LAL F 1 5.489 -0.277 -2.887 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.738 0.691 -3.331 1.00 0.00 H +HETATM 233 H5S LAL F 1 5.164 -0.134 -1.845 1.00 0.00 H +HETATM 234 C14 LAL F 1 4.175 -0.852 -3.505 1.00 0.00 C +HETATM 235 H4R LAL F 1 3.929 -1.720 -2.914 1.00 0.00 H +HETATM 236 H4S LAL F 1 4.327 -1.145 -4.558 1.00 0.00 H +HETATM 237 C13 LAL F 1 2.957 0.042 -3.401 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.271 -0.446 -4.080 1.00 0.00 H +HETATM 239 H3S LAL F 1 3.046 1.010 -3.804 1.00 0.00 H +HETATM 240 C12 LAL F 1 2.450 0.415 -1.984 1.00 0.00 C +HETATM 241 H2R LAL F 1 1.467 0.878 -1.973 1.00 0.00 H +HETATM 242 H2S LAL F 1 2.313 -0.504 -1.396 1.00 0.00 H TER 243 LAL F 1 ENDMDL MODEL 5 -HETATM 1 C12 OL A 1 -1.775 1.065 0.332 1.00 0.00 C -HETATM 2 H2R OL A 1 -1.143 1.019 1.167 1.00 0.00 H -HETATM 3 H2S OL A 1 -1.077 0.960 -0.562 1.00 0.00 H -HETATM 4 C13 OL A 1 -2.533 2.316 0.196 1.00 0.00 C -HETATM 5 H3R OL A 1 -1.758 3.003 -0.190 1.00 0.00 H -HETATM 6 H3S OL A 1 -3.215 2.163 -0.630 1.00 0.00 H -HETATM 7 C14 OL A 1 -3.274 2.790 1.449 1.00 0.00 C -HETATM 8 H4R OL A 1 -3.449 3.884 1.231 1.00 0.00 H -HETATM 9 H4S OL A 1 -4.267 2.266 1.419 1.00 0.00 H -HETATM 10 C15 OL A 1 -2.610 2.576 2.869 1.00 0.00 C -HETATM 11 H5R OL A 1 -2.511 1.534 3.072 1.00 0.00 H -HETATM 12 H5S OL A 1 -1.582 2.986 2.828 1.00 0.00 H -HETATM 13 C16 OL A 1 -3.322 3.274 4.001 1.00 0.00 C -HETATM 14 H6R OL A 1 -2.847 3.078 4.935 1.00 0.00 H -HETATM 15 H6S OL A 1 -3.218 4.319 3.954 1.00 0.00 H -HETATM 16 C17 OL A 1 -4.812 2.865 4.125 1.00 0.00 C -HETATM 17 H7R OL A 1 -5.099 3.239 5.147 1.00 0.00 H -HETATM 18 H7S OL A 1 -5.414 3.495 3.422 1.00 0.00 H -HETATM 19 C18 OL A 1 -5.305 1.408 3.993 1.00 0.00 C -HETATM 20 H8R OL A 1 -4.849 0.820 3.161 1.00 0.00 H -HETATM 21 H8S OL A 1 -5.003 0.777 4.865 1.00 0.00 H -HETATM 22 C19 OL A 1 -6.800 1.539 3.880 1.00 0.00 C -HETATM 23 H9R OL A 1 -7.274 1.859 4.834 1.00 0.00 H -HETATM 24 C110 OL A 1 -7.496 1.298 2.756 1.00 0.00 C -HETATM 25 H10R OL A 1 -8.557 1.391 2.785 1.00 0.00 H -HETATM 26 C111 OL A 1 -6.980 0.998 1.379 1.00 0.00 C -HETATM 27 H11R OL A 1 -5.925 0.713 1.406 1.00 0.00 H -HETATM 28 H11S OL A 1 -7.449 0.142 0.984 1.00 0.00 H -HETATM 29 C112 OL A 1 -7.130 2.102 0.331 1.00 0.00 C -HETATM 30 H12R OL A 1 -8.096 2.642 0.525 1.00 0.00 H -HETATM 31 H12S OL A 1 -6.306 2.834 0.473 1.00 0.00 H -HETATM 32 C113 OL A 1 -7.254 1.560 -1.100 1.00 0.00 C -HETATM 33 H13R OL A 1 -8.248 1.012 -1.243 1.00 0.00 H -HETATM 34 H13S OL A 1 -7.270 2.376 -1.796 1.00 0.00 H -HETATM 35 C114 OL A 1 -6.140 0.671 -1.557 1.00 0.00 C -HETATM 36 H14R OL A 1 -5.339 1.328 -1.840 1.00 0.00 H -HETATM 37 H14S OL A 1 -5.776 0.101 -0.699 1.00 0.00 H -HETATM 38 C115 OL A 1 -6.565 -0.305 -2.697 1.00 0.00 C -HETATM 39 H15R OL A 1 -7.227 -1.011 -2.303 1.00 0.00 H -HETATM 40 H15S OL A 1 -7.167 0.200 -3.456 1.00 0.00 H -HETATM 41 C116 OL A 1 -5.447 -1.088 -3.259 1.00 0.00 C -HETATM 42 H16R OL A 1 -4.771 -1.464 -2.537 1.00 0.00 H -HETATM 43 H16S OL A 1 -5.800 -1.989 -3.669 1.00 0.00 H -HETATM 44 C117 OL A 1 -4.589 -0.350 -4.305 1.00 0.00 C -HETATM 45 H17R OL A 1 -5.173 -0.177 -5.179 1.00 0.00 H -HETATM 46 H17S OL A 1 -4.333 0.659 -3.967 1.00 0.00 H -HETATM 47 C118 OL A 1 -3.336 -1.141 -4.709 1.00 0.00 C -HETATM 48 H18R OL A 1 -2.878 -0.616 -5.483 1.00 0.00 H -HETATM 49 H18S OL A 1 -3.557 -2.150 -5.114 1.00 0.00 H -HETATM 50 H18T OL A 1 -2.639 -1.472 -3.944 1.00 0.00 H +HETATM 1 C12 OL A 1 -3.844 2.862 0.976 1.00 0.00 C +HETATM 2 H2R OL A 1 -3.038 3.353 0.406 1.00 0.00 H +HETATM 3 H2S OL A 1 -4.668 3.590 1.013 1.00 0.00 H +HETATM 4 C13 OL A 1 -3.401 2.459 2.403 1.00 0.00 C +HETATM 5 H3R OL A 1 -2.585 1.734 2.451 1.00 0.00 H +HETATM 6 H3S OL A 1 -3.109 3.399 2.876 1.00 0.00 H +HETATM 7 C14 OL A 1 -4.582 1.881 3.156 1.00 0.00 C +HETATM 8 H4R OL A 1 -5.451 2.525 2.914 1.00 0.00 H +HETATM 9 H4S OL A 1 -4.869 0.903 2.689 1.00 0.00 H +HETATM 10 C15 OL A 1 -4.508 1.765 4.678 1.00 0.00 C +HETATM 11 H5R OL A 1 -4.254 2.729 5.125 1.00 0.00 H +HETATM 12 H5S OL A 1 -5.453 1.386 5.045 1.00 0.00 H +HETATM 13 C16 OL A 1 -3.431 0.817 5.182 1.00 0.00 C +HETATM 14 H6R OL A 1 -2.519 1.205 4.708 1.00 0.00 H +HETATM 15 H6S OL A 1 -3.192 0.815 6.285 1.00 0.00 H +HETATM 16 C17 OL A 1 -3.701 -0.707 4.922 1.00 0.00 C +HETATM 17 H7R OL A 1 -3.425 -1.371 5.756 1.00 0.00 H +HETATM 18 H7S OL A 1 -4.754 -0.872 4.816 1.00 0.00 H +HETATM 19 C18 OL A 1 -3.035 -1.284 3.663 1.00 0.00 C +HETATM 20 H8R OL A 1 -3.070 -0.726 2.786 1.00 0.00 H +HETATM 21 H8S OL A 1 -1.933 -1.192 3.873 1.00 0.00 H +HETATM 22 C19 OL A 1 -3.397 -2.665 3.563 1.00 0.00 C +HETATM 23 H9R OL A 1 -2.864 -3.336 4.272 1.00 0.00 H +HETATM 24 C110 OL A 1 -4.380 -3.124 2.838 1.00 0.00 C +HETATM 25 H10R OL A 1 -4.601 -4.188 2.987 1.00 0.00 H +HETATM 26 C111 OL A 1 -5.264 -2.408 1.803 1.00 0.00 C +HETATM 27 H11R OL A 1 -6.173 -2.029 2.314 1.00 0.00 H +HETATM 28 H11S OL A 1 -4.707 -1.557 1.442 1.00 0.00 H +HETATM 29 C112 OL A 1 -5.637 -3.402 0.694 1.00 0.00 C +HETATM 30 H12R OL A 1 -4.835 -4.147 0.730 1.00 0.00 H +HETATM 31 H12S OL A 1 -6.661 -3.875 0.846 1.00 0.00 H +HETATM 32 C113 OL A 1 -5.712 -2.757 -0.717 1.00 0.00 C +HETATM 33 H13R OL A 1 -4.881 -2.081 -0.655 1.00 0.00 H +HETATM 34 H13S OL A 1 -5.428 -3.502 -1.458 1.00 0.00 H +HETATM 35 C114 OL A 1 -6.971 -1.850 -1.030 1.00 0.00 C +HETATM 36 H14R OL A 1 -6.934 -1.423 -2.046 1.00 0.00 H +HETATM 37 H14S OL A 1 -7.931 -2.566 -0.956 1.00 0.00 H +HETATM 38 C115 OL A 1 -7.287 -0.725 -0.062 1.00 0.00 C +HETATM 39 H15R OL A 1 -7.615 -1.126 0.885 1.00 0.00 H +HETATM 40 H15S OL A 1 -6.370 -0.259 0.225 1.00 0.00 H +HETATM 41 C116 OL A 1 -8.330 0.199 -0.577 1.00 0.00 C +HETATM 42 H16R OL A 1 -7.871 0.656 -1.436 1.00 0.00 H +HETATM 43 H16S OL A 1 -9.204 -0.409 -0.832 1.00 0.00 H +HETATM 44 C117 OL A 1 -8.820 1.315 0.425 1.00 0.00 C +HETATM 45 H17R OL A 1 -9.502 1.965 -0.053 1.00 0.00 H +HETATM 46 H17S OL A 1 -9.376 0.901 1.289 1.00 0.00 H +HETATM 47 C118 OL A 1 -7.768 2.287 0.945 1.00 0.00 C +HETATM 48 H18R OL A 1 -8.096 3.016 1.636 1.00 0.00 H +HETATM 49 H18S OL A 1 -7.501 2.803 0.016 1.00 0.00 H +HETATM 50 H18T OL A 1 -6.907 1.909 1.517 1.00 0.00 H TER 51 OL A 1 -HETATM 52 C11 PH- B 1 -2.630 -0.143 0.259 1.00 0.00 C -HETATM 53 O12 PH- B 1 -3.156 -0.552 -0.765 1.00 0.00 O -HETATM 54 O11 PH- B 1 -2.797 -0.737 1.513 1.00 0.00 O -HETATM 55 C1 PH- B 1 -3.132 -2.120 1.700 1.00 0.00 C -HETATM 56 HR PH- B 1 -2.898 -2.332 2.802 1.00 0.00 H -HETATM 57 HS PH- B 1 -2.614 -2.872 1.059 1.00 0.00 H -HETATM 58 C2 PH- B 1 -4.646 -2.435 1.474 1.00 0.00 C -HETATM 59 HX PH- B 1 -5.208 -1.508 1.210 1.00 0.00 H -HETATM 60 C3 PH- B 1 -5.315 -2.870 2.796 1.00 0.00 C -HETATM 61 HA PH- B 1 -4.990 -3.796 3.156 1.00 0.00 H -HETATM 62 HB PH- B 1 -6.410 -2.995 2.552 1.00 0.00 H -HETATM 63 O31 PH- B 1 -5.251 -1.961 3.841 1.00 0.00 O -HETATM 64 P31 PH- B 1 -5.962 -2.106 5.273 1.00 0.00 P -HETATM 65 O32 PH- B 1 -7.319 -1.573 4.944 1.00 0.00 O -HETATM 66 HO2A PH- B 1 -7.631 -2.456 4.937 1.00 0.00 H -HETATM 67 O33 PH- B 1 -5.124 -1.574 6.397 1.00 0.00 O -HETATM 68 O34 PH- B 1 -6.449 -3.452 5.286 1.00 0.00 O -HETATM 69 O21 PH- B 1 -4.734 -3.500 0.492 1.00 0.00 O -HETATM 70 C21 PH- B 1 -5.790 -3.676 -0.338 1.00 0.00 C -HETATM 71 O22 PH- B 1 -6.839 -3.099 -0.359 1.00 0.00 O +HETATM 52 C11 PH- B 1 -4.142 1.734 0.068 1.00 0.00 C +HETATM 53 O12 PH- B 1 -4.059 0.597 0.357 1.00 0.00 O +HETATM 54 O11 PH- B 1 -4.355 2.060 -1.243 1.00 0.00 O +HETATM 55 C1 PH- B 1 -4.691 1.049 -2.262 1.00 0.00 C +HETATM 56 HR PH- B 1 -5.747 0.826 -2.157 1.00 0.00 H +HETATM 57 HS PH- B 1 -4.334 0.060 -2.062 1.00 0.00 H +HETATM 58 C2 PH- B 1 -4.328 1.579 -3.627 1.00 0.00 C +HETATM 59 HX PH- B 1 -5.171 1.333 -4.249 1.00 0.00 H +HETATM 60 C3 PH- B 1 -3.938 3.058 -3.648 1.00 0.00 C +HETATM 61 HA PH- B 1 -4.846 3.590 -3.539 1.00 0.00 H +HETATM 62 HB PH- B 1 -3.256 3.296 -2.816 1.00 0.00 H +HETATM 63 O31 PH- B 1 -3.293 3.358 -4.882 1.00 0.00 O +HETATM 64 P31 PH- B 1 -4.140 3.316 -6.248 1.00 0.00 P +HETATM 65 O32 PH- B 1 -3.796 1.942 -6.892 1.00 0.00 O +HETATM 66 HO2A PH- B 1 -3.187 2.413 -7.474 1.00 0.00 H +HETATM 67 O33 PH- B 1 -3.539 4.001 -7.426 1.00 0.00 O +HETATM 68 O34 PH- B 1 -5.603 3.183 -5.976 1.00 0.00 O +HETATM 69 O21 PH- B 1 -3.143 0.882 -4.222 1.00 0.00 O +HETATM 70 C21 PH- B 1 -3.424 -0.266 -4.835 1.00 0.00 C +HETATM 71 O22 PH- B 1 -4.378 -0.984 -4.513 1.00 0.00 O TER 72 PH- B 1 -HETATM 73 C116 AR C 1 0.506 -2.940 4.932 1.00 0.00 C -HETATM 74 H16R AR C 1 0.005 -3.564 4.154 1.00 0.00 H -HETATM 75 H16S AR C 1 0.005 -3.055 5.877 1.00 0.00 H -HETATM 76 C115 AR C 1 1.935 -3.446 5.048 1.00 0.00 C -HETATM 77 H15R AR C 1 2.552 -3.078 5.849 1.00 0.00 H -HETATM 78 C114 AR C 1 2.580 -4.298 4.245 1.00 0.00 C -HETATM 79 H14R AR C 1 3.610 -4.559 4.537 1.00 0.00 H -HETATM 80 C113 AR C 1 2.026 -5.093 3.123 1.00 0.00 C -HETATM 81 H13R AR C 1 1.061 -4.725 3.020 1.00 0.00 H -HETATM 82 H13S AR C 1 2.060 -6.158 3.422 1.00 0.00 H -HETATM 83 C112 AR C 1 2.854 -5.043 1.917 1.00 0.00 C -HETATM 84 H12R AR C 1 3.947 -4.934 2.097 1.00 0.00 H -HETATM 85 C111 AR C 1 2.344 -5.042 0.714 1.00 0.00 C -HETATM 86 H11R AR C 1 2.981 -4.930 -0.155 1.00 0.00 H -HETATM 87 C110 AR C 1 0.963 -5.185 0.372 1.00 0.00 C -HETATM 88 H10R AR C 1 0.582 -6.126 0.769 1.00 0.00 H -HETATM 89 H10S AR C 1 0.771 -5.320 -0.678 1.00 0.00 H -HETATM 90 C19 AR C 1 0.174 -3.971 0.776 1.00 0.00 C -HETATM 91 H9R AR C 1 -0.050 -3.909 1.840 1.00 0.00 H -HETATM 92 C18 AR C 1 -0.211 -2.893 0.017 1.00 0.00 C -HETATM 93 H8R AR C 1 -0.743 -2.049 0.578 1.00 0.00 H -HETATM 94 C17 AR C 1 -0.224 -2.650 -1.413 1.00 0.00 C -HETATM 95 H7R AR C 1 0.715 -2.197 -1.675 1.00 0.00 H -HETATM 96 H7S AR C 1 -0.846 -1.732 -1.640 1.00 0.00 H -HETATM 97 C16 AR C 1 -0.593 -3.795 -2.327 1.00 0.00 C -HETATM 98 H6R AR C 1 0.256 -4.264 -2.930 1.00 0.00 H -HETATM 99 C15 AR C 1 -1.789 -4.299 -2.622 1.00 0.00 C -HETATM 100 H5R AR C 1 -1.961 -4.937 -3.460 1.00 0.00 H -HETATM 101 C14 AR C 1 -3.041 -3.734 -2.062 1.00 0.00 C -HETATM 102 H4R AR C 1 -3.546 -3.244 -2.837 1.00 0.00 H -HETATM 103 H4S AR C 1 -2.794 -3.038 -1.288 1.00 0.00 H -HETATM 104 C13 AR C 1 -3.940 -4.933 -1.633 1.00 0.00 C -HETATM 105 H3R AR C 1 -3.892 -5.601 -2.457 1.00 0.00 H -HETATM 106 H3S AR C 1 -3.572 -5.521 -0.781 1.00 0.00 H -HETATM 107 C12 AR C 1 -5.433 -4.663 -1.348 1.00 0.00 C -HETATM 108 H2R AR C 1 -5.880 -5.668 -1.076 1.00 0.00 H -HETATM 109 H2S AR C 1 -6.064 -4.416 -2.237 1.00 0.00 H -HETATM 110 C117 AR C 1 0.568 -1.449 4.581 1.00 0.00 C -HETATM 111 H17R AR C 1 0.872 -0.976 5.399 1.00 0.00 H -HETATM 112 H17S AR C 1 1.371 -1.261 3.921 1.00 0.00 H -HETATM 113 C118 AR C 1 -0.647 -0.779 3.979 1.00 0.00 C -HETATM 114 H18R AR C 1 -0.439 0.240 3.841 1.00 0.00 H -HETATM 115 H18S AR C 1 -0.835 -1.347 3.139 1.00 0.00 H -HETATM 116 C119 AR C 1 -1.895 -0.919 4.813 1.00 0.00 C -HETATM 117 H19R AR C 1 -2.689 -0.500 4.152 1.00 0.00 H -HETATM 118 H19S AR C 1 -2.122 -1.952 5.097 1.00 0.00 H -HETATM 119 C120 AR C 1 -1.792 -0.179 6.146 1.00 0.00 C -HETATM 120 H20R AR C 1 -2.714 -0.156 6.692 1.00 0.00 H -HETATM 121 H20S AR C 1 -1.468 0.878 6.011 1.00 0.00 H -HETATM 122 H20T AR C 1 -1.097 -0.580 6.901 1.00 0.00 H +HETATM 73 C116 AR C 1 0.903 -1.182 2.894 1.00 0.00 C +HETATM 74 H16R AR C 1 1.561 -1.259 2.076 1.00 0.00 H +HETATM 75 H16S AR C 1 -0.168 -1.352 2.569 1.00 0.00 H +HETATM 76 C115 AR C 1 1.280 -2.367 3.743 1.00 0.00 C +HETATM 77 H15R AR C 1 2.005 -2.204 4.493 1.00 0.00 H +HETATM 78 C114 AR C 1 0.761 -3.621 3.690 1.00 0.00 C +HETATM 79 H14R AR C 1 1.130 -4.444 4.351 1.00 0.00 H +HETATM 80 C113 AR C 1 -0.238 -4.121 2.694 1.00 0.00 C +HETATM 81 H13R AR C 1 -0.918 -3.333 2.425 1.00 0.00 H +HETATM 82 H13S AR C 1 -0.790 -4.855 3.263 1.00 0.00 H +HETATM 83 C112 AR C 1 0.379 -4.885 1.563 1.00 0.00 C +HETATM 84 H12R AR C 1 1.473 -4.853 1.604 1.00 0.00 H +HETATM 85 C111 AR C 1 -0.263 -5.423 0.534 1.00 0.00 C +HETATM 86 H11R AR C 1 0.381 -5.804 -0.288 1.00 0.00 H +HETATM 87 C110 AR C 1 -1.746 -5.495 0.359 1.00 0.00 C +HETATM 88 H10R AR C 1 -2.315 -5.787 1.231 1.00 0.00 H +HETATM 89 H10S AR C 1 -1.872 -6.402 -0.288 1.00 0.00 H +HETATM 90 C19 AR C 1 -2.366 -4.238 -0.188 1.00 0.00 C +HETATM 91 H9R AR C 1 -2.322 -3.575 0.622 1.00 0.00 H +HETATM 92 C18 AR C 1 -2.658 -3.931 -1.445 1.00 0.00 C +HETATM 93 H8R AR C 1 -3.017 -2.908 -1.660 1.00 0.00 H +HETATM 94 C17 AR C 1 -2.686 -4.803 -2.678 1.00 0.00 C +HETATM 95 H7R AR C 1 -3.336 -4.323 -3.434 1.00 0.00 H +HETATM 96 H7S AR C 1 -3.192 -5.712 -2.373 1.00 0.00 H +HETATM 97 C16 AR C 1 -1.321 -4.873 -3.321 1.00 0.00 C +HETATM 98 H6R AR C 1 -0.841 -5.833 -3.405 1.00 0.00 H +HETATM 99 C15 AR C 1 -0.797 -3.881 -4.054 1.00 0.00 C +HETATM 100 H5R AR C 1 0.146 -4.060 -4.569 1.00 0.00 H +HETATM 101 C14 AR C 1 -1.384 -2.500 -4.228 1.00 0.00 C +HETATM 102 H4R AR C 1 -0.691 -1.704 -3.910 1.00 0.00 H +HETATM 103 H4S AR C 1 -2.202 -2.267 -3.569 1.00 0.00 H +HETATM 104 C13 AR C 1 -1.836 -2.147 -5.680 1.00 0.00 C +HETATM 105 H3R AR C 1 -1.007 -2.274 -6.390 1.00 0.00 H +HETATM 106 H3S AR C 1 -2.647 -2.831 -5.973 1.00 0.00 H +HETATM 107 C12 AR C 1 -2.408 -0.684 -5.851 1.00 0.00 C +HETATM 108 H2R AR C 1 -1.636 0.057 -5.847 1.00 0.00 H +HETATM 109 H2S AR C 1 -2.697 -0.510 -6.875 1.00 0.00 H +HETATM 110 C117 AR C 1 0.947 0.019 3.719 1.00 0.00 C +HETATM 111 H17R AR C 1 0.388 -0.240 4.630 1.00 0.00 H +HETATM 112 H17S AR C 1 1.966 0.096 3.942 1.00 0.00 H +HETATM 113 C118 AR C 1 0.373 1.206 2.974 1.00 0.00 C +HETATM 114 H18R AR C 1 1.117 1.431 2.170 1.00 0.00 H +HETATM 115 H18S AR C 1 -0.583 0.788 2.606 1.00 0.00 H +HETATM 116 C119 AR C 1 0.186 2.454 3.807 1.00 0.00 C +HETATM 117 H19R AR C 1 -0.563 2.161 4.552 1.00 0.00 H +HETATM 118 H19S AR C 1 1.181 2.673 4.316 1.00 0.00 H +HETATM 119 C120 AR C 1 -0.316 3.723 3.131 1.00 0.00 C +HETATM 120 H20R AR C 1 -0.482 4.571 3.817 1.00 0.00 H +HETATM 121 H20S AR C 1 -1.213 3.650 2.462 1.00 0.00 H +HETATM 122 H20T AR C 1 0.439 4.250 2.531 1.00 0.00 H TER 123 AR C 1 -HETATM 124 C116 DHA D 1 3.065 3.606 -3.406 1.00 0.00 C -HETATM 125 H16R DHA D 1 4.141 3.729 -3.630 1.00 0.00 H -HETATM 126 C115 DHA D 1 2.719 2.130 -3.388 1.00 0.00 C -HETATM 127 H15R DHA D 1 1.677 1.851 -3.554 1.00 0.00 H -HETATM 128 H15S DHA D 1 3.005 1.720 -2.421 1.00 0.00 H -HETATM 129 C114 DHA D 1 3.534 1.454 -4.396 1.00 0.00 C -HETATM 130 H14R DHA D 1 4.430 1.079 -4.046 1.00 0.00 H -HETATM 131 C113 DHA D 1 3.163 0.971 -5.567 1.00 0.00 C -HETATM 132 H13R DHA D 1 3.816 0.326 -6.083 1.00 0.00 H -HETATM 133 C112 DHA D 1 1.841 1.123 -6.187 1.00 0.00 C -HETATM 134 H12R DHA D 1 1.966 1.891 -6.942 1.00 0.00 H -HETATM 135 H12S DHA D 1 1.090 1.476 -5.455 1.00 0.00 H -HETATM 136 C111 DHA D 1 1.290 -0.073 -6.883 1.00 0.00 C -HETATM 137 H11R DHA D 1 1.378 -0.184 -7.938 1.00 0.00 H -HETATM 138 C110 DHA D 1 0.742 -1.124 -6.223 1.00 0.00 C -HETATM 139 H10R DHA D 1 0.374 -1.940 -6.830 1.00 0.00 H -HETATM 140 C19 DHA D 1 0.699 -1.406 -4.702 1.00 0.00 C -HETATM 141 H9R DHA D 1 -0.269 -1.665 -4.402 1.00 0.00 H -HETATM 142 H9S DHA D 1 0.998 -0.537 -4.159 1.00 0.00 H -HETATM 143 C18 DHA D 1 1.639 -2.544 -4.302 1.00 0.00 C -HETATM 144 H8R DHA D 1 1.234 -3.492 -4.591 1.00 0.00 H -HETATM 145 C17 DHA D 1 2.917 -2.453 -3.893 1.00 0.00 C -HETATM 146 H7R DHA D 1 3.256 -1.459 -3.694 1.00 0.00 H -HETATM 147 C16 DHA D 1 3.868 -3.569 -3.569 1.00 0.00 C -HETATM 148 H6R DHA D 1 3.418 -4.558 -3.395 1.00 0.00 H -HETATM 149 H6S DHA D 1 4.374 -3.398 -2.612 1.00 0.00 H -HETATM 150 C15 DHA D 1 4.889 -3.583 -4.685 1.00 0.00 C -HETATM 151 H5R DHA D 1 4.710 -4.212 -5.560 1.00 0.00 H -HETATM 152 C14 DHA D 1 6.071 -3.007 -4.575 1.00 0.00 C -HETATM 153 H4R DHA D 1 6.788 -3.190 -5.418 1.00 0.00 H -HETATM 154 C13 DHA D 1 6.599 -2.050 -3.614 1.00 0.00 C -HETATM 155 H3R DHA D 1 5.865 -1.953 -2.775 1.00 0.00 H -HETATM 156 H3S DHA D 1 7.573 -2.473 -3.289 1.00 0.00 H -HETATM 157 C12 DHA D 1 6.806 -0.677 -4.306 1.00 0.00 C -HETATM 158 H2R DHA D 1 5.875 -0.230 -4.613 1.00 0.00 H -HETATM 159 H2S DHA D 1 7.322 -0.917 -5.180 1.00 0.00 H -HETATM 160 C117 DHA D 1 2.292 4.673 -3.091 1.00 0.00 C -HETATM 161 H17R DHA D 1 2.780 5.610 -3.045 1.00 0.00 H -HETATM 162 C118 DHA D 1 0.885 4.650 -2.746 1.00 0.00 C -HETATM 163 H18R DHA D 1 0.618 3.800 -2.092 1.00 0.00 H -HETATM 164 H18S DHA D 1 0.705 5.600 -2.118 1.00 0.00 H -HETATM 165 C119 DHA D 1 0.082 4.747 -4.030 1.00 0.00 C -HETATM 166 H19R DHA D 1 0.534 5.399 -4.791 1.00 0.00 H -HETATM 167 C120 DHA D 1 -1.034 4.094 -4.326 1.00 0.00 C -HETATM 168 H20R DHA D 1 -1.431 4.082 -5.329 1.00 0.00 H -HETATM 169 C121 DHA D 1 -1.762 3.115 -3.433 1.00 0.00 C -HETATM 170 H21R DHA D 1 -1.513 3.331 -2.413 1.00 0.00 H -HETATM 171 H21S DHA D 1 -2.827 3.145 -3.593 1.00 0.00 H -HETATM 172 C122 DHA D 1 -1.382 1.601 -3.669 1.00 0.00 C -HETATM 173 H22R DHA D 1 -1.959 0.902 -3.037 1.00 0.00 H -HETATM 174 H22S DHA D 1 -0.335 1.348 -3.417 1.00 0.00 H -HETATM 175 H22T DHA D 1 -1.552 1.304 -4.703 1.00 0.00 H +HETATM 124 C116 DHA D 1 -0.053 4.531 -3.816 1.00 0.00 C +HETATM 125 H16R DHA D 1 -0.736 5.369 -3.597 1.00 0.00 H +HETATM 126 C115 DHA D 1 1.149 4.320 -2.931 1.00 0.00 C +HETATM 127 H15R DHA D 1 2.008 4.827 -3.391 1.00 0.00 H +HETATM 128 H15S DHA D 1 1.394 3.259 -2.849 1.00 0.00 H +HETATM 129 C114 DHA D 1 0.786 4.850 -1.577 1.00 0.00 C +HETATM 130 H14R DHA D 1 0.962 5.946 -1.543 1.00 0.00 H +HETATM 131 C113 DHA D 1 0.327 4.169 -0.459 1.00 0.00 C +HETATM 132 H13R DHA D 1 0.222 4.828 0.436 1.00 0.00 H +HETATM 133 C112 DHA D 1 -0.229 2.758 -0.253 1.00 0.00 C +HETATM 134 H12R DHA D 1 -0.855 2.792 0.639 1.00 0.00 H +HETATM 135 H12S DHA D 1 0.573 2.080 -0.041 1.00 0.00 H +HETATM 136 C111 DHA D 1 -0.948 2.236 -1.386 1.00 0.00 C +HETATM 137 H11R DHA D 1 -1.137 2.940 -2.158 1.00 0.00 H +HETATM 138 C110 DHA D 1 -1.430 0.990 -1.559 1.00 0.00 C +HETATM 139 H10R DHA D 1 -1.920 0.705 -2.455 1.00 0.00 H +HETATM 140 C19 DHA D 1 -1.226 -0.166 -0.571 1.00 0.00 C +HETATM 141 H9R DHA D 1 -2.239 -0.594 -0.363 1.00 0.00 H +HETATM 142 H9S DHA D 1 -0.760 0.201 0.438 1.00 0.00 H +HETATM 143 C18 DHA D 1 -0.409 -1.115 -1.272 1.00 0.00 C +HETATM 144 H8R DHA D 1 -0.151 -0.819 -2.262 1.00 0.00 H +HETATM 145 C17 DHA D 1 0.149 -2.174 -0.728 1.00 0.00 C +HETATM 146 H7R DHA D 1 -0.163 -2.597 0.294 1.00 0.00 H +HETATM 147 C16 DHA D 1 0.951 -3.132 -1.517 1.00 0.00 C +HETATM 148 H6R DHA D 1 1.170 -2.919 -2.578 1.00 0.00 H +HETATM 149 H6S DHA D 1 0.405 -4.094 -1.502 1.00 0.00 H +HETATM 150 C15 DHA D 1 2.261 -3.315 -0.793 1.00 0.00 C +HETATM 151 H5R DHA D 1 2.447 -4.330 -0.587 1.00 0.00 H +HETATM 152 C14 DHA D 1 3.016 -2.369 -0.249 1.00 0.00 C +HETATM 153 H4R DHA D 1 2.672 -1.258 -0.364 1.00 0.00 H +HETATM 154 C13 DHA D 1 4.360 -2.618 0.306 1.00 0.00 C +HETATM 155 H3R DHA D 1 5.165 -2.205 -0.224 1.00 0.00 H +HETATM 156 H3S DHA D 1 4.538 -3.697 0.191 1.00 0.00 H +HETATM 157 C12 DHA D 1 4.345 -2.306 1.803 1.00 0.00 C +HETATM 158 H2R DHA D 1 3.353 -2.710 2.161 1.00 0.00 H +HETATM 159 H2S DHA D 1 5.157 -2.867 2.313 1.00 0.00 H +HETATM 160 C117 DHA D 1 -0.403 3.660 -4.781 1.00 0.00 C +HETATM 161 H17R DHA D 1 -1.201 3.937 -5.420 1.00 0.00 H +HETATM 162 C118 DHA D 1 0.248 2.333 -5.150 1.00 0.00 C +HETATM 163 H18R DHA D 1 0.470 1.839 -4.232 1.00 0.00 H +HETATM 164 H18S DHA D 1 -0.534 1.651 -5.492 1.00 0.00 H +HETATM 165 C119 DHA D 1 1.400 2.264 -5.992 1.00 0.00 C +HETATM 166 H19R DHA D 1 1.963 3.208 -6.088 1.00 0.00 H +HETATM 167 C120 DHA D 1 1.635 1.121 -6.744 1.00 0.00 C +HETATM 168 H20R DHA D 1 2.502 1.080 -7.499 1.00 0.00 H +HETATM 169 C121 DHA D 1 1.035 -0.257 -6.622 1.00 0.00 C +HETATM 170 H21R DHA D 1 0.769 -0.437 -5.593 1.00 0.00 H +HETATM 171 H21S DHA D 1 0.165 -0.177 -7.316 1.00 0.00 H +HETATM 172 C122 DHA D 1 1.936 -1.267 -7.256 1.00 0.00 C +HETATM 173 H22R DHA D 1 1.497 -2.243 -7.045 1.00 0.00 H +HETATM 174 H22S DHA D 1 3.010 -1.239 -6.834 1.00 0.00 H +HETATM 175 H22T DHA D 1 1.964 -1.028 -8.297 1.00 0.00 H TER 176 DHA D 1 -HETATM 177 C11 PS E 1 7.565 0.338 -3.415 1.00 0.00 C -HETATM 178 O12 PS E 1 8.761 0.148 -3.110 1.00 0.00 O -HETATM 179 O11 PS E 1 6.823 1.412 -3.142 1.00 0.00 O -HETATM 180 C1 PS E 1 7.184 2.264 -1.994 1.00 0.00 C -HETATM 181 HR PS E 1 6.637 3.225 -2.155 1.00 0.00 H -HETATM 182 HS PS E 1 8.306 2.386 -2.055 1.00 0.00 H -HETATM 183 C2 PS E 1 6.716 1.699 -0.683 1.00 0.00 C -HETATM 184 HX PS E 1 7.363 1.957 0.122 1.00 0.00 H -HETATM 185 C3 PS E 1 6.568 0.169 -0.676 1.00 0.00 C -HETATM 186 HA PS E 1 7.593 -0.242 -0.801 1.00 0.00 H -HETATM 187 HB PS E 1 5.980 -0.165 -1.494 1.00 0.00 H -HETATM 188 O31 PS E 1 6.015 -0.518 0.498 1.00 0.00 O -HETATM 189 P31 PS E 1 5.848 -2.116 0.505 1.00 0.00 P -HETATM 190 O32 PS E 1 4.650 -2.267 -0.529 1.00 0.00 O -HETATM 191 C31 PS E 1 3.608 -1.344 -0.769 1.00 0.00 C -HETATM 192 H1A PS E 1 2.947 -1.902 -1.388 1.00 0.00 H -HETATM 193 H1B PS E 1 3.958 -0.536 -1.281 1.00 0.00 H -HETATM 194 C32 PS E 1 2.941 -0.876 0.558 1.00 0.00 C -HETATM 195 H2A PS E 1 3.525 -0.158 1.096 1.00 0.00 H -HETATM 196 N31 PS E 1 2.681 -2.022 1.501 1.00 0.00 N -HETATM 197 HN1A PS E 1 3.597 -2.579 1.626 1.00 0.00 H -HETATM 198 HN1B PS E 1 2.330 -1.561 2.365 1.00 0.00 H -HETATM 199 HN1C PS E 1 1.978 -2.691 1.107 1.00 0.00 H -HETATM 200 C33 PS E 1 1.655 -0.140 0.350 1.00 0.00 C -HETATM 201 O33 PS E 1 5.410 -2.567 1.812 1.00 0.00 O -HETATM 202 O34 PS E 1 7.053 -2.740 -0.149 1.00 0.00 O -HETATM 203 O21 PS E 1 5.415 2.169 -0.399 1.00 0.00 O -HETATM 204 C21 PS E 1 5.261 3.515 -0.194 1.00 0.00 C -HETATM 205 O22 PS E 1 6.213 4.237 -0.160 1.00 0.00 O -HETATM 206 O35 PS E 1 0.851 -0.267 1.283 1.00 0.00 O -HETATM 207 O36 PS E 1 1.424 0.342 -0.719 1.00 0.00 O +HETATM 177 C11 PS E 1 4.521 -0.845 2.035 1.00 0.00 C +HETATM 178 O12 PS E 1 4.177 -0.353 3.123 1.00 0.00 O +HETATM 179 O11 PS E 1 5.088 -0.132 1.025 1.00 0.00 O +HETATM 180 C1 PS E 1 5.096 1.324 1.287 1.00 0.00 C +HETATM 181 HR PS E 1 5.635 1.581 2.186 1.00 0.00 H +HETATM 182 HS PS E 1 5.574 1.811 0.423 1.00 0.00 H +HETATM 183 C2 PS E 1 3.704 1.956 1.136 1.00 0.00 C +HETATM 184 HX PS E 1 3.239 1.730 2.167 1.00 0.00 H +HETATM 185 C3 PS E 1 3.719 3.499 0.989 1.00 0.00 C +HETATM 186 HA PS E 1 4.583 3.860 0.434 1.00 0.00 H +HETATM 187 HB PS E 1 2.896 3.795 0.446 1.00 0.00 H +HETATM 188 O31 PS E 1 3.663 4.167 2.266 1.00 0.00 O +HETATM 189 P31 PS E 1 5.026 4.384 3.138 1.00 0.00 P +HETATM 190 O32 PS E 1 5.135 3.128 4.047 1.00 0.00 O +HETATM 191 C31 PS E 1 3.999 2.546 4.753 1.00 0.00 C +HETATM 192 H1A PS E 1 4.352 1.751 5.450 1.00 0.00 H +HETATM 193 H1B PS E 1 3.317 2.089 4.035 1.00 0.00 H +HETATM 194 C32 PS E 1 3.281 3.478 5.737 1.00 0.00 C +HETATM 195 H2A PS E 1 2.552 3.854 5.105 1.00 0.00 H +HETATM 196 N31 PS E 1 4.105 4.638 6.303 1.00 0.00 N +HETATM 197 HN1A PS E 1 4.368 5.318 5.501 1.00 0.00 H +HETATM 198 HN1B PS E 1 3.502 5.119 7.120 1.00 0.00 H +HETATM 199 HN1C PS E 1 4.999 4.402 6.729 1.00 0.00 H +HETATM 200 C33 PS E 1 2.534 2.882 6.874 1.00 0.00 C +HETATM 201 O33 PS E 1 4.862 5.575 3.985 1.00 0.00 O +HETATM 202 O34 PS E 1 6.105 4.388 2.157 1.00 0.00 O +HETATM 203 O21 PS E 1 2.877 1.344 0.103 1.00 0.00 O +HETATM 204 C21 PS E 1 3.154 1.519 -1.188 1.00 0.00 C +HETATM 205 O22 PS E 1 4.029 2.297 -1.574 1.00 0.00 O +HETATM 206 O35 PS E 1 1.866 1.889 6.649 1.00 0.00 O +HETATM 207 O36 PS E 1 2.727 3.475 7.945 1.00 0.00 O TER 208 PS E 1 -HETATM 209 H12T LAL F 1 5.336 -2.257 6.015 1.00 0.00 H -HETATM 210 C112 LAL F 1 5.144 -1.840 4.991 1.00 0.00 C -HETATM 211 H12R LAL F 1 4.481 -2.521 4.503 1.00 0.00 H -HETATM 212 H12S LAL F 1 6.072 -1.876 4.380 1.00 0.00 H -HETATM 213 C111 LAL F 1 4.288 -0.506 5.049 1.00 0.00 C -HETATM 214 H11R LAL F 1 4.385 -0.071 6.079 1.00 0.00 H -HETATM 215 H11S LAL F 1 3.243 -0.813 5.065 1.00 0.00 H -HETATM 216 C110 LAL F 1 4.650 0.397 3.891 1.00 0.00 C -HETATM 217 H10R LAL F 1 4.304 -0.153 3.035 1.00 0.00 H -HETATM 218 H10S LAL F 1 5.699 0.542 3.812 1.00 0.00 H -HETATM 219 C19 LAL F 1 3.918 1.734 4.012 1.00 0.00 C -HETATM 220 H9R LAL F 1 4.314 2.359 3.206 1.00 0.00 H -HETATM 221 H9S LAL F 1 4.410 2.207 4.892 1.00 0.00 H -HETATM 222 C18 LAL F 1 2.352 1.741 4.029 1.00 0.00 C -HETATM 223 H8R LAL F 1 2.030 1.003 4.729 1.00 0.00 H -HETATM 224 H8S LAL F 1 2.033 1.294 3.081 1.00 0.00 H -HETATM 225 C17 LAL F 1 1.599 3.085 4.309 1.00 0.00 C -HETATM 226 H7R LAL F 1 1.997 3.424 5.267 1.00 0.00 H -HETATM 227 H7S LAL F 1 0.539 2.968 4.358 1.00 0.00 H -HETATM 228 C16 LAL F 1 1.921 4.226 3.330 1.00 0.00 C -HETATM 229 H6R LAL F 1 3.039 4.252 3.179 1.00 0.00 H -HETATM 230 H6S LAL F 1 1.705 5.146 3.863 1.00 0.00 H -HETATM 231 C15 LAL F 1 1.203 4.251 1.877 1.00 0.00 C -HETATM 232 H5R LAL F 1 1.462 5.221 1.471 1.00 0.00 H -HETATM 233 H5S LAL F 1 0.091 4.158 1.933 1.00 0.00 H -HETATM 234 C14 LAL F 1 1.644 3.134 0.909 1.00 0.00 C -HETATM 235 H4R LAL F 1 0.964 3.275 0.016 1.00 0.00 H -HETATM 236 H4S LAL F 1 1.242 2.115 1.250 1.00 0.00 H -HETATM 237 C13 LAL F 1 3.104 2.844 0.584 1.00 0.00 C -HETATM 238 H3R LAL F 1 3.645 2.382 1.385 1.00 0.00 H -HETATM 239 H3S LAL F 1 2.967 2.048 -0.175 1.00 0.00 H -HETATM 240 C12 LAL F 1 3.891 3.998 0.022 1.00 0.00 C -HETATM 241 H2R LAL F 1 4.043 4.882 0.677 1.00 0.00 H -HETATM 242 H2S LAL F 1 3.504 4.411 -0.905 1.00 0.00 H +HETATM 209 H12T LAL F 1 8.251 2.878 3.344 1.00 0.00 H +HETATM 210 C112 LAL F 1 8.282 1.832 3.005 1.00 0.00 C +HETATM 211 H12R LAL F 1 7.235 1.531 3.229 1.00 0.00 H +HETATM 212 H12S LAL F 1 8.898 1.289 3.750 1.00 0.00 H +HETATM 213 C111 LAL F 1 8.613 1.717 1.516 1.00 0.00 C +HETATM 214 H11R LAL F 1 9.250 2.451 1.094 1.00 0.00 H +HETATM 215 H11S LAL F 1 7.685 1.746 0.961 1.00 0.00 H +HETATM 216 C110 LAL F 1 9.298 0.315 1.268 1.00 0.00 C +HETATM 217 H10R LAL F 1 8.662 -0.410 1.881 1.00 0.00 H +HETATM 218 H10S LAL F 1 10.269 0.247 1.729 1.00 0.00 H +HETATM 219 C19 LAL F 1 9.224 -0.167 -0.200 1.00 0.00 C +HETATM 220 H9R LAL F 1 9.707 -1.151 -0.151 1.00 0.00 H +HETATM 221 H9S LAL F 1 9.771 0.594 -0.800 1.00 0.00 H +HETATM 222 C18 LAL F 1 7.771 -0.498 -0.778 1.00 0.00 C +HETATM 223 H8R LAL F 1 7.032 0.296 -0.745 1.00 0.00 H +HETATM 224 H8S LAL F 1 7.321 -1.209 -0.157 1.00 0.00 H +HETATM 225 C17 LAL F 1 7.820 -0.868 -2.251 1.00 0.00 C +HETATM 226 H7R LAL F 1 8.610 -1.548 -2.487 1.00 0.00 H +HETATM 227 H7S LAL F 1 8.038 0.147 -2.654 1.00 0.00 H +HETATM 228 C16 LAL F 1 6.482 -1.351 -2.799 1.00 0.00 C +HETATM 229 H6R LAL F 1 6.209 -2.279 -2.301 1.00 0.00 H +HETATM 230 H6S LAL F 1 6.592 -1.661 -3.851 1.00 0.00 H +HETATM 231 C15 LAL F 1 5.276 -0.442 -2.612 1.00 0.00 C +HETATM 232 H5R LAL F 1 5.588 0.564 -2.719 1.00 0.00 H +HETATM 233 H5S LAL F 1 4.991 -0.526 -1.620 1.00 0.00 H +HETATM 234 C14 LAL F 1 4.067 -0.826 -3.448 1.00 0.00 C +HETATM 235 H4R LAL F 1 3.613 -1.705 -3.057 1.00 0.00 H +HETATM 236 H4S LAL F 1 4.385 -1.056 -4.454 1.00 0.00 H +HETATM 237 C13 LAL F 1 3.035 0.336 -3.470 1.00 0.00 C +HETATM 238 H3R LAL F 1 2.277 -0.028 -4.200 1.00 0.00 H +HETATM 239 H3S LAL F 1 3.422 1.239 -3.922 1.00 0.00 H +HETATM 240 C12 LAL F 1 2.338 0.668 -2.141 1.00 0.00 C +HETATM 241 H2R LAL F 1 1.391 1.086 -2.398 1.00 0.00 H +HETATM 242 H2S LAL F 1 2.041 -0.210 -1.638 1.00 0.00 H TER 243 LAL F 1 ENDMDL CONECT 1 2 3 4 52 diff --git a/amber/test/cases/lipid.04/test.pdb b/amber/test/cases/lipid.04/test.pdb index 75121de5..f6aa662d 100644 --- a/amber/test/cases/lipid.04/test.pdb +++ b/amber/test/cases/lipid.04/test.pdb @@ -1,1292 +1,1292 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H14T MY A 1 -5.710 3.558 -4.580 1.00 0.00 H -HETATM 2 C114 MY A 1 -5.369 2.714 -4.023 1.00 0.00 C -HETATM 3 H14R MY A 1 -5.484 1.849 -4.670 1.00 0.00 H -HETATM 4 H14S MY A 1 -5.992 2.539 -3.097 1.00 0.00 H -HETATM 5 C113 MY A 1 -3.911 2.903 -3.634 1.00 0.00 C -HETATM 6 H13R MY A 1 -3.770 3.870 -3.154 1.00 0.00 H -HETATM 7 H13S MY A 1 -3.308 2.843 -4.594 1.00 0.00 H -HETATM 8 C112 MY A 1 -3.339 1.768 -2.745 1.00 0.00 C -HETATM 9 H12R MY A 1 -2.313 2.041 -2.419 1.00 0.00 H -HETATM 10 H12S MY A 1 -3.930 1.678 -1.828 1.00 0.00 H -HETATM 11 C111 MY A 1 -3.153 0.404 -3.388 1.00 0.00 C -HETATM 12 H11R MY A 1 -2.494 0.418 -4.250 1.00 0.00 H -HETATM 13 H11S MY A 1 -4.166 0.160 -3.786 1.00 0.00 H -HETATM 14 C110 MY A 1 -2.831 -0.673 -2.383 1.00 0.00 C -HETATM 15 H10R MY A 1 -1.907 -0.434 -2.006 1.00 0.00 H -HETATM 16 H10S MY A 1 -3.481 -0.549 -1.566 1.00 0.00 H -HETATM 17 C19 MY A 1 -2.882 -2.070 -3.039 1.00 0.00 C -HETATM 18 H9R MY A 1 -2.700 -2.786 -2.195 1.00 0.00 H -HETATM 19 H9S MY A 1 -2.123 -2.287 -3.764 1.00 0.00 H -HETATM 20 C18 MY A 1 -4.295 -2.479 -3.540 1.00 0.00 C -HETATM 21 H8R MY A 1 -4.291 -2.324 -4.652 1.00 0.00 H -HETATM 22 H8S MY A 1 -5.066 -1.720 -3.134 1.00 0.00 H -HETATM 23 C17 MY A 1 -4.833 -3.942 -3.248 1.00 0.00 C -HETATM 24 H7R MY A 1 -5.890 -3.908 -3.498 1.00 0.00 H -HETATM 25 H7S MY A 1 -4.368 -4.730 -3.851 1.00 0.00 H -HETATM 26 C16 MY A 1 -4.863 -4.355 -1.722 1.00 0.00 C -HETATM 27 H6R MY A 1 -3.855 -4.669 -1.400 1.00 0.00 H -HETATM 28 H6S MY A 1 -5.593 -5.218 -1.645 1.00 0.00 H -HETATM 29 C15 MY A 1 -5.237 -3.217 -0.732 1.00 0.00 C -HETATM 30 H5R MY A 1 -4.468 -2.457 -0.806 1.00 0.00 H -HETATM 31 H5S MY A 1 -5.307 -3.606 0.313 1.00 0.00 H -HETATM 32 C14 MY A 1 -6.570 -2.462 -1.042 1.00 0.00 C -HETATM 33 H4R MY A 1 -7.345 -3.017 -0.549 1.00 0.00 H -HETATM 34 H4S MY A 1 -6.793 -2.454 -2.094 1.00 0.00 H -HETATM 35 C13 MY A 1 -6.455 -1.114 -0.324 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.574 -0.580 -0.741 1.00 0.00 H -HETATM 37 H3S MY A 1 -6.256 -1.243 0.744 1.00 0.00 H -HETATM 38 C12 MY A 1 -7.623 -0.249 -0.434 1.00 0.00 C -HETATM 39 H2R MY A 1 -8.014 -0.248 -1.438 1.00 0.00 H -HETATM 40 H2S MY A 1 -8.438 -0.692 0.156 1.00 0.00 H +HETATM 1 H14T MY A 1 -1.754 1.824 0.751 1.00 0.00 H +HETATM 2 C114 MY A 1 -1.736 1.031 0.043 1.00 0.00 C +HETATM 3 H14R MY A 1 -1.331 1.422 -0.891 1.00 0.00 H +HETATM 4 H14S MY A 1 -2.722 0.728 -0.166 1.00 0.00 H +HETATM 5 C113 MY A 1 -1.007 -0.210 0.462 1.00 0.00 C +HETATM 6 H13R MY A 1 -1.328 -0.426 1.486 1.00 0.00 H +HETATM 7 H13S MY A 1 0.117 -0.101 0.615 1.00 0.00 H +HETATM 8 C112 MY A 1 -1.309 -1.469 -0.378 1.00 0.00 C +HETATM 9 H12R MY A 1 -0.914 -1.405 -1.395 1.00 0.00 H +HETATM 10 H12S MY A 1 -2.336 -1.543 -0.662 1.00 0.00 H +HETATM 11 C111 MY A 1 -0.910 -2.744 0.357 1.00 0.00 C +HETATM 12 H11R MY A 1 -0.708 -2.477 1.417 1.00 0.00 H +HETATM 13 H11S MY A 1 0.113 -3.035 0.005 1.00 0.00 H +HETATM 14 C110 MY A 1 -1.925 -3.929 0.412 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.504 -4.679 1.110 1.00 0.00 H +HETATM 16 H10S MY A 1 -1.973 -4.371 -0.586 1.00 0.00 H +HETATM 17 C19 MY A 1 -3.334 -3.527 0.922 1.00 0.00 C +HETATM 18 H9R MY A 1 -3.754 -2.902 0.133 1.00 0.00 H +HETATM 19 H9S MY A 1 -3.272 -2.975 1.868 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.233 -4.778 1.029 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.821 -5.414 1.852 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.031 -5.384 0.125 1.00 0.00 H +HETATM 23 C17 MY A 1 -5.688 -4.383 1.301 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.888 -3.604 0.613 1.00 0.00 H +HETATM 25 H7S MY A 1 -6.394 -5.173 1.062 1.00 0.00 H +HETATM 26 C16 MY A 1 -6.010 -3.814 2.707 1.00 0.00 C +HETATM 27 H6R MY A 1 -5.231 -3.163 3.037 1.00 0.00 H +HETATM 28 H6S MY A 1 -6.057 -4.613 3.526 1.00 0.00 H +HETATM 29 C15 MY A 1 -7.352 -3.057 2.730 1.00 0.00 C +HETATM 30 H5R MY A 1 -7.458 -2.447 1.848 1.00 0.00 H +HETATM 31 H5S MY A 1 -8.222 -3.701 2.624 1.00 0.00 H +HETATM 32 C14 MY A 1 -7.646 -2.234 3.950 1.00 0.00 C +HETATM 33 H4R MY A 1 -8.695 -2.338 4.168 1.00 0.00 H +HETATM 34 H4S MY A 1 -7.126 -2.570 4.825 1.00 0.00 H +HETATM 35 C13 MY A 1 -7.378 -0.799 3.822 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.373 -0.780 3.413 1.00 0.00 H +HETATM 37 H3S MY A 1 -8.015 -0.346 3.113 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.510 0.045 5.062 1.00 0.00 C +HETATM 39 H2R MY A 1 -8.556 0.081 5.353 1.00 0.00 H +HETATM 40 H2S MY A 1 -6.960 -0.470 5.856 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -7.578 1.204 0.094 1.00 0.00 C -HETATM 43 O12 PGR B 1 -8.574 1.813 0.424 1.00 0.00 O -HETATM 44 O11 PGR B 1 -6.340 1.739 0.016 1.00 0.00 O -HETATM 45 C1 PGR B 1 -5.978 2.846 0.854 1.00 0.00 C -HETATM 46 HR PGR B 1 -6.066 2.590 1.935 1.00 0.00 H -HETATM 47 HS PGR B 1 -6.624 3.677 0.536 1.00 0.00 H -HETATM 48 C2 PGR B 1 -4.504 3.166 0.543 1.00 0.00 C -HETATM 49 HX PGR B 1 -4.434 3.288 -0.527 1.00 0.00 H -HETATM 50 C3 PGR B 1 -3.567 2.024 0.834 1.00 0.00 C -HETATM 51 HA PGR B 1 -2.527 2.338 0.564 1.00 0.00 H -HETATM 52 HB PGR B 1 -3.820 1.184 0.176 1.00 0.00 H -HETATM 53 O31 PGR B 1 -3.713 1.525 2.160 1.00 0.00 O -HETATM 54 P31 PGR B 1 -4.388 0.067 2.499 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.715 -0.380 3.894 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.150 0.225 5.042 1.00 0.00 C -HETATM 57 H1A PGR B 1 -5.166 0.454 4.938 1.00 0.00 H -HETATM 58 H1B PGR B 1 -3.709 1.173 5.140 1.00 0.00 H -HETATM 59 C32 PGR B 1 -3.965 -0.704 6.276 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.703 -0.446 6.951 1.00 0.00 H -HETATM 61 O35 PGR B 1 -2.700 -0.493 6.880 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.085 -1.127 6.433 1.00 0.00 H -HETATM 63 C33 PGR B 1 -4.064 -2.207 5.881 1.00 0.00 C -HETATM 64 H3A PGR B 1 -4.185 -2.792 6.757 1.00 0.00 H -HETATM 65 H3B PGR B 1 -4.950 -2.364 5.242 1.00 0.00 H -HETATM 66 O33 PGR B 1 -3.771 -0.857 1.526 1.00 0.00 O -HETATM 67 O34 PGR B 1 -5.847 0.166 2.760 1.00 0.00 O -HETATM 68 O21 PGR B 1 -4.044 4.340 1.237 1.00 0.00 O -HETATM 69 C21 PGR B 1 -2.927 4.864 0.729 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.700 4.821 -0.485 1.00 0.00 O -HETATM 71 O36 PGR B 1 -2.927 -2.664 5.163 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -2.892 -2.141 4.317 1.00 0.00 H +HETATM 42 C11 PGR B 1 -6.960 1.468 4.971 1.00 0.00 C +HETATM 43 O12 PGR B 1 -7.374 2.331 5.756 1.00 0.00 O +HETATM 44 O11 PGR B 1 -5.924 1.669 4.109 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.192 2.913 4.212 1.00 0.00 C +HETATM 46 HR PGR B 1 -5.871 3.697 4.036 1.00 0.00 H +HETATM 47 HS PGR B 1 -4.854 3.052 5.204 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.004 2.943 3.201 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.168 2.471 2.257 1.00 0.00 H +HETATM 50 C3 PGR B 1 -2.678 2.246 3.729 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.199 2.984 4.338 1.00 0.00 H +HETATM 52 HB PGR B 1 -1.996 1.871 2.973 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.059 1.142 4.494 1.00 0.00 O +HETATM 54 P31 PGR B 1 -3.486 -0.253 3.908 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.250 0.217 2.676 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.478 -0.636 1.593 1.00 0.00 C +HETATM 57 H1A PGR B 1 -3.591 -1.006 1.130 1.00 0.00 H +HETATM 58 H1B PGR B 1 -4.956 -1.540 1.999 1.00 0.00 H +HETATM 59 C32 PGR B 1 -5.318 0.066 0.534 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.742 0.810 0.022 1.00 0.00 H +HETATM 61 O35 PGR B 1 -6.407 0.678 1.163 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -6.103 0.995 2.045 1.00 0.00 H +HETATM 63 C33 PGR B 1 -5.780 -0.914 -0.552 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.459 -1.643 -0.092 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.935 -1.407 -1.048 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.467 -0.902 4.841 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.285 -0.953 3.402 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.599 4.283 3.055 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.123 4.634 1.840 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.229 4.076 0.788 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.340 -0.117 -1.594 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -6.909 0.543 -1.203 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -2.729 -5.838 3.581 1.00 0.00 C -HETATM 75 H16R PA C 1 -3.712 -6.204 3.963 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.254 -5.285 4.298 1.00 0.00 H -HETATM 77 H16T PA C 1 -2.083 -6.669 3.265 1.00 0.00 H -HETATM 78 C115 PA C 1 -2.862 -4.816 2.491 1.00 0.00 C -HETATM 79 H15R PA C 1 -3.473 -4.071 2.930 1.00 0.00 H -HETATM 80 H15S PA C 1 -3.484 -5.344 1.760 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.584 -4.102 2.120 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.318 -3.503 2.955 1.00 0.00 H -HETATM 83 H14S PA C 1 -0.811 -4.845 2.001 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.758 -3.277 0.861 1.00 0.00 C -HETATM 85 H13R PA C 1 -1.596 -4.041 0.169 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.771 -2.916 0.852 1.00 0.00 H -HETATM 87 C112 PA C 1 -0.633 -2.270 0.432 1.00 0.00 C -HETATM 88 H12R PA C 1 -0.509 -2.259 -0.681 1.00 0.00 H -HETATM 89 H12S PA C 1 0.216 -2.850 0.777 1.00 0.00 H -HETATM 90 C111 PA C 1 -0.658 -0.887 1.151 1.00 0.00 C -HETATM 91 H11R PA C 1 -1.572 -0.331 0.868 1.00 0.00 H -HETATM 92 H11S PA C 1 0.128 -0.264 0.673 1.00 0.00 H -HETATM 93 C110 PA C 1 -0.548 -0.811 2.656 1.00 0.00 C -HETATM 94 H10R PA C 1 -1.483 -1.171 3.126 1.00 0.00 H -HETATM 95 H10S PA C 1 0.266 -1.400 2.962 1.00 0.00 H -HETATM 96 C19 PA C 1 -0.393 0.613 3.128 1.00 0.00 C -HETATM 97 H9R PA C 1 -1.030 1.276 2.537 1.00 0.00 H -HETATM 98 H9S PA C 1 0.591 0.893 2.821 1.00 0.00 H -HETATM 99 C18 PA C 1 -0.667 0.756 4.629 1.00 0.00 C -HETATM 100 H8R PA C 1 -1.410 0.089 4.987 1.00 0.00 H -HETATM 101 H8S PA C 1 0.236 0.434 5.133 1.00 0.00 H -HETATM 102 C17 PA C 1 -1.073 2.160 5.002 1.00 0.00 C -HETATM 103 H7R PA C 1 -1.377 2.069 6.022 1.00 0.00 H -HETATM 104 H7S PA C 1 -1.958 2.456 4.470 1.00 0.00 H -HETATM 105 C16 PA C 1 0.030 3.189 4.878 1.00 0.00 C -HETATM 106 H6R PA C 1 0.783 2.912 5.680 1.00 0.00 H -HETATM 107 H6S PA C 1 0.527 3.068 3.919 1.00 0.00 H -HETATM 108 C15 PA C 1 -0.366 4.596 5.011 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.249 4.687 5.616 1.00 0.00 H -HETATM 110 H5S PA C 1 0.428 5.016 5.588 1.00 0.00 H -HETATM 111 C14 PA C 1 -0.592 5.437 3.711 1.00 0.00 C -HETATM 112 H4R PA C 1 0.329 5.590 3.182 1.00 0.00 H -HETATM 113 H4S PA C 1 -1.028 6.378 4.081 1.00 0.00 H -HETATM 114 C13 PA C 1 -1.656 4.829 2.860 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.504 4.586 3.517 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.319 3.796 2.525 1.00 0.00 H -HETATM 117 C12 PA C 1 -2.148 5.677 1.691 1.00 0.00 C -HETATM 118 H2R PA C 1 -2.860 6.443 2.088 1.00 0.00 H -HETATM 119 H2S PA C 1 -1.332 6.161 1.179 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.208 -1.991 -4.087 1.00 0.00 C +HETATM 75 H16R PA C 1 -2.347 -1.873 -4.765 1.00 0.00 H +HETATM 76 H16S PA C 1 -3.855 -2.710 -4.565 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.847 -2.411 -3.130 1.00 0.00 H +HETATM 78 C115 PA C 1 -4.023 -0.737 -3.852 1.00 0.00 C +HETATM 79 H15R PA C 1 -4.844 -0.906 -3.190 1.00 0.00 H +HETATM 80 H15S PA C 1 -4.569 -0.527 -4.783 1.00 0.00 H +HETATM 81 C114 PA C 1 -3.159 0.527 -3.393 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.374 0.315 -2.667 1.00 0.00 H +HETATM 83 H14S PA C 1 -3.806 1.238 -2.942 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.557 1.438 -4.511 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.320 1.600 -5.241 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.372 2.380 -4.043 1.00 0.00 H +HETATM 87 C112 PA C 1 -1.307 0.846 -5.186 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.897 1.524 -5.938 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.568 -0.026 -5.788 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.243 0.471 -4.159 1.00 0.00 C +HETATM 91 H11R PA C 1 0.598 0.080 -4.700 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.589 -0.262 -3.475 1.00 0.00 H +HETATM 93 C110 PA C 1 0.343 1.632 -3.309 1.00 0.00 C +HETATM 94 H10R PA C 1 0.726 2.339 -3.964 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.410 2.101 -2.709 1.00 0.00 H +HETATM 96 C19 PA C 1 1.397 0.944 -2.288 1.00 0.00 C +HETATM 97 H9R PA C 1 2.132 0.426 -2.822 1.00 0.00 H +HETATM 98 H9S PA C 1 0.888 0.232 -1.713 1.00 0.00 H +HETATM 99 C18 PA C 1 2.137 1.848 -1.330 1.00 0.00 C +HETATM 100 H8R PA C 1 2.821 2.454 -1.919 1.00 0.00 H +HETATM 101 H8S PA C 1 2.759 1.180 -0.727 1.00 0.00 H +HETATM 102 C17 PA C 1 1.162 2.796 -0.507 1.00 0.00 C +HETATM 103 H7R PA C 1 0.489 2.228 0.145 1.00 0.00 H +HETATM 104 H7S PA C 1 0.564 3.373 -1.245 1.00 0.00 H +HETATM 105 C16 PA C 1 1.879 3.868 0.335 1.00 0.00 C +HETATM 106 H6R PA C 1 2.726 4.216 -0.221 1.00 0.00 H +HETATM 107 H6S PA C 1 2.286 3.419 1.242 1.00 0.00 H +HETATM 108 C15 PA C 1 1.132 5.157 0.621 1.00 0.00 C +HETATM 109 H5R PA C 1 0.998 5.701 -0.313 1.00 0.00 H +HETATM 110 H5S PA C 1 1.811 5.891 1.132 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.104 5.024 1.485 1.00 0.00 C +HETATM 112 H4R PA C 1 0.198 5.037 2.519 1.00 0.00 H +HETATM 113 H4S PA C 1 -0.610 4.050 1.372 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.132 6.100 1.105 1.00 0.00 C +HETATM 115 H3R PA C 1 -1.270 5.935 0.074 1.00 0.00 H +HETATM 116 H3S PA C 1 -0.603 7.104 1.243 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.451 6.046 1.857 1.00 0.00 C +HETATM 118 H2R PA C 1 -2.265 6.391 2.832 1.00 0.00 H +HETATM 119 H2S PA C 1 -3.130 6.698 1.311 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 1.452 -7.247 3.206 1.00 0.00 C -HETATM 122 H18R ST D 1 1.165 -7.480 2.179 1.00 0.00 H -HETATM 123 H18S ST D 1 0.552 -6.902 3.702 1.00 0.00 H -HETATM 124 H18T ST D 1 1.669 -8.244 3.742 1.00 0.00 H -HETATM 125 C117 ST D 1 2.593 -6.255 3.201 1.00 0.00 C -HETATM 126 H17R ST D 1 3.341 -6.686 2.627 1.00 0.00 H -HETATM 127 H17S ST D 1 2.943 -6.155 4.251 1.00 0.00 H -HETATM 128 C116 ST D 1 2.193 -4.879 2.666 1.00 0.00 C -HETATM 129 H16R ST D 1 1.276 -4.617 3.240 1.00 0.00 H -HETATM 130 H16S ST D 1 1.910 -4.956 1.602 1.00 0.00 H -HETATM 131 C115 ST D 1 3.252 -3.830 2.828 1.00 0.00 C -HETATM 132 H15R ST D 1 3.494 -3.504 3.856 1.00 0.00 H -HETATM 133 H15S ST D 1 4.182 -4.220 2.410 1.00 0.00 H -HETATM 134 C114 ST D 1 2.915 -2.652 1.951 1.00 0.00 C -HETATM 135 H14R ST D 1 1.910 -2.322 2.209 1.00 0.00 H -HETATM 136 H14S ST D 1 2.782 -2.856 0.868 1.00 0.00 H -HETATM 137 C113 ST D 1 3.841 -1.398 2.056 1.00 0.00 C -HETATM 138 H13R ST D 1 4.866 -1.650 1.745 1.00 0.00 H -HETATM 139 H13S ST D 1 3.986 -0.975 3.081 1.00 0.00 H -HETATM 140 C112 ST D 1 3.230 -0.210 1.252 1.00 0.00 C -HETATM 141 H12R ST D 1 3.988 0.565 1.234 1.00 0.00 H -HETATM 142 H12S ST D 1 2.380 0.126 1.872 1.00 0.00 H -HETATM 143 C111 ST D 1 2.713 -0.476 -0.190 1.00 0.00 C -HETATM 144 H11R ST D 1 1.983 -1.240 -0.213 1.00 0.00 H -HETATM 145 H11S ST D 1 3.529 -0.838 -0.839 1.00 0.00 H -HETATM 146 C110 ST D 1 2.115 0.766 -0.864 1.00 0.00 C -HETATM 147 H10R ST D 1 1.537 1.375 -0.142 1.00 0.00 H -HETATM 148 H10S ST D 1 2.938 1.354 -1.288 1.00 0.00 H -HETATM 149 C19 ST D 1 1.091 0.548 -2.008 1.00 0.00 C -HETATM 150 H9R ST D 1 0.906 1.441 -2.568 1.00 0.00 H -HETATM 151 H9S ST D 1 0.133 0.221 -1.568 1.00 0.00 H -HETATM 152 C18 ST D 1 1.466 -0.550 -3.079 1.00 0.00 C -HETATM 153 H8R ST D 1 0.630 -0.613 -3.746 1.00 0.00 H -HETATM 154 H8S ST D 1 1.626 -1.447 -2.501 1.00 0.00 H -HETATM 155 C17 ST D 1 2.790 -0.385 -3.902 1.00 0.00 C -HETATM 156 H7R ST D 1 3.567 -0.751 -3.203 1.00 0.00 H -HETATM 157 H7S ST D 1 2.839 -1.078 -4.724 1.00 0.00 H -HETATM 158 C16 ST D 1 3.182 0.977 -4.375 1.00 0.00 C -HETATM 159 H6R ST D 1 3.676 1.529 -3.537 1.00 0.00 H -HETATM 160 H6S ST D 1 3.975 0.944 -5.118 1.00 0.00 H -HETATM 161 C15 ST D 1 2.041 1.842 -4.984 1.00 0.00 C -HETATM 162 H5R ST D 1 1.352 2.267 -4.234 1.00 0.00 H -HETATM 163 H5S ST D 1 2.449 2.697 -5.479 1.00 0.00 H -HETATM 164 C14 ST D 1 1.347 1.155 -6.125 1.00 0.00 C -HETATM 165 H4R ST D 1 2.042 1.039 -6.949 1.00 0.00 H -HETATM 166 H4S ST D 1 1.079 0.120 -5.817 1.00 0.00 H -HETATM 167 C13 ST D 1 0.157 1.929 -6.667 1.00 0.00 C -HETATM 168 H3R ST D 1 0.574 2.786 -7.244 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.449 1.347 -7.395 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.904 2.243 -5.615 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.812 1.661 -4.739 1.00 0.00 H -HETATM 172 H2S ST D 1 -1.883 2.046 -6.041 1.00 0.00 H +HETATM 121 C118 ST D 1 -1.882 5.463 -3.734 1.00 0.00 C +HETATM 122 H18R ST D 1 -2.011 6.421 -4.183 1.00 0.00 H +HETATM 123 H18S ST D 1 -2.007 4.690 -4.520 1.00 0.00 H +HETATM 124 H18T ST D 1 -2.722 5.277 -3.070 1.00 0.00 H +HETATM 125 C117 ST D 1 -0.541 5.338 -3.126 1.00 0.00 C +HETATM 126 H17R ST D 1 -0.604 4.361 -2.608 1.00 0.00 H +HETATM 127 H17S ST D 1 -0.262 6.182 -2.456 1.00 0.00 H +HETATM 128 C116 ST D 1 0.643 5.302 -4.020 1.00 0.00 C +HETATM 129 H16R ST D 1 0.617 6.206 -4.672 1.00 0.00 H +HETATM 130 H16S ST D 1 0.584 4.429 -4.713 1.00 0.00 H +HETATM 131 C115 ST D 1 1.988 5.215 -3.259 1.00 0.00 C +HETATM 132 H15R ST D 1 1.928 4.482 -2.463 1.00 0.00 H +HETATM 133 H15S ST D 1 2.168 6.156 -2.665 1.00 0.00 H +HETATM 134 C114 ST D 1 3.273 4.973 -4.107 1.00 0.00 C +HETATM 135 H14R ST D 1 4.126 5.237 -3.436 1.00 0.00 H +HETATM 136 H14S ST D 1 3.366 5.796 -4.858 1.00 0.00 H +HETATM 137 C113 ST D 1 3.439 3.631 -4.776 1.00 0.00 C +HETATM 138 H13R ST D 1 2.833 3.507 -5.660 1.00 0.00 H +HETATM 139 H13S ST D 1 3.087 2.930 -4.073 1.00 0.00 H +HETATM 140 C112 ST D 1 4.887 3.241 -5.091 1.00 0.00 C +HETATM 141 H12R ST D 1 5.479 3.314 -4.183 1.00 0.00 H +HETATM 142 H12S ST D 1 5.275 3.943 -5.824 1.00 0.00 H +HETATM 143 C111 ST D 1 4.947 1.814 -5.747 1.00 0.00 C +HETATM 144 H11R ST D 1 5.835 1.677 -6.335 1.00 0.00 H +HETATM 145 H11S ST D 1 4.177 1.635 -6.458 1.00 0.00 H +HETATM 146 C110 ST D 1 4.737 0.694 -4.718 1.00 0.00 C +HETATM 147 H10R ST D 1 3.732 0.841 -4.202 1.00 0.00 H +HETATM 148 H10S ST D 1 5.532 0.861 -3.982 1.00 0.00 H +HETATM 149 C19 ST D 1 4.929 -0.716 -5.352 1.00 0.00 C +HETATM 150 H9R ST D 1 5.842 -0.750 -5.873 1.00 0.00 H +HETATM 151 H9S ST D 1 4.064 -0.835 -6.018 1.00 0.00 H +HETATM 152 C18 ST D 1 4.971 -1.774 -4.348 1.00 0.00 C +HETATM 153 H8R ST D 1 5.887 -1.594 -3.752 1.00 0.00 H +HETATM 154 H8S ST D 1 5.046 -2.644 -5.011 1.00 0.00 H +HETATM 155 C17 ST D 1 3.752 -2.022 -3.380 1.00 0.00 C +HETATM 156 H7R ST D 1 3.964 -2.858 -2.711 1.00 0.00 H +HETATM 157 H7S ST D 1 3.632 -1.174 -2.680 1.00 0.00 H +HETATM 158 C16 ST D 1 2.431 -2.117 -4.083 1.00 0.00 C +HETATM 159 H6R ST D 1 2.153 -1.210 -4.650 1.00 0.00 H +HETATM 160 H6S ST D 1 1.691 -2.183 -3.322 1.00 0.00 H +HETATM 161 C15 ST D 1 2.260 -3.331 -5.001 1.00 0.00 C +HETATM 162 H5R ST D 1 2.678 -4.192 -4.582 1.00 0.00 H +HETATM 163 H5S ST D 1 2.860 -3.071 -5.836 1.00 0.00 H +HETATM 164 C14 ST D 1 0.845 -3.553 -5.505 1.00 0.00 C +HETATM 165 H4R ST D 1 0.158 -2.656 -5.536 1.00 0.00 H +HETATM 166 H4S ST D 1 0.892 -3.937 -6.556 1.00 0.00 H +HETATM 167 C13 ST D 1 0.119 -4.774 -4.835 1.00 0.00 C +HETATM 168 H3R ST D 1 -0.781 -4.882 -5.442 1.00 0.00 H +HETATM 169 H3S ST D 1 0.615 -5.706 -5.077 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.316 -4.482 -3.389 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.252 -3.405 -3.101 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.435 -4.697 -3.298 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 -0.879 3.729 -5.208 1.00 0.00 C -HETATM 175 O12 PGR E 1 -1.271 4.622 -5.934 1.00 0.00 O -HETATM 176 O11 PGR E 1 -0.612 3.864 -3.881 1.00 0.00 O -HETATM 177 C1 PGR E 1 -0.954 5.148 -3.210 1.00 0.00 C -HETATM 178 HR PGR E 1 -0.808 6.010 -3.824 1.00 0.00 H -HETATM 179 HS PGR E 1 -2.013 5.220 -2.831 1.00 0.00 H -HETATM 180 C2 PGR E 1 -0.133 5.242 -1.951 1.00 0.00 C -HETATM 181 HX PGR E 1 -0.628 5.931 -1.264 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.138 3.873 -1.252 1.00 0.00 C -HETATM 183 HA PGR E 1 1.012 3.328 -1.730 1.00 0.00 H -HETATM 184 HB PGR E 1 -0.731 3.210 -1.327 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.337 4.101 0.106 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.681 4.629 0.628 1.00 0.00 P -HETATM 187 O32 PGR E 1 1.721 3.957 2.089 1.00 0.00 O -HETATM 188 C31 PGR E 1 2.766 3.033 2.491 1.00 0.00 C -HETATM 189 H1A PGR E 1 3.107 2.484 1.592 1.00 0.00 H -HETATM 190 H1B PGR E 1 2.298 2.297 3.166 1.00 0.00 H -HETATM 191 C32 PGR E 1 4.010 3.623 3.138 1.00 0.00 C -HETATM 192 H2A PGR E 1 4.726 2.873 3.393 1.00 0.00 H -HETATM 193 O35 PGR E 1 3.539 4.140 4.367 1.00 0.00 O -HETATM 194 HO5A PGR E 1 3.123 4.941 4.027 1.00 0.00 H -HETATM 195 C33 PGR E 1 4.618 4.830 2.333 1.00 0.00 C -HETATM 196 H3A PGR E 1 5.647 4.922 2.758 1.00 0.00 H -HETATM 197 H3B PGR E 1 4.706 4.628 1.249 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.643 6.096 0.897 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.821 4.037 -0.151 1.00 0.00 O -HETATM 200 O21 PGR E 1 1.179 5.886 -2.125 1.00 0.00 O -HETATM 201 C21 PGR E 1 2.128 5.337 -2.947 1.00 0.00 C -HETATM 202 O22 PGR E 1 1.874 4.690 -3.923 1.00 0.00 O -HETATM 203 O36 PGR E 1 3.852 6.049 2.577 1.00 0.00 O -HETATM 204 HO6A PGR E 1 3.133 6.166 1.883 1.00 0.00 H +HETATM 174 C11 PGR E 1 0.388 -5.269 -2.372 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.188 -6.109 -1.756 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.714 -4.951 -2.424 1.00 0.00 O +HETATM 177 C1 PGR E 1 2.584 -5.443 -1.347 1.00 0.00 C +HETATM 178 HR PGR E 1 2.333 -6.447 -1.123 1.00 0.00 H +HETATM 179 HS PGR E 1 3.554 -5.477 -1.808 1.00 0.00 H +HETATM 180 C2 PGR E 1 2.460 -4.671 -0.049 1.00 0.00 C +HETATM 181 HX PGR E 1 3.333 -5.000 0.465 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.271 -5.013 0.859 1.00 0.00 C +HETATM 183 HA PGR E 1 0.362 -5.203 0.250 1.00 0.00 H +HETATM 184 HB PGR E 1 1.117 -4.210 1.644 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.512 -6.267 1.513 1.00 0.00 O +HETATM 186 P31 PGR E 1 2.415 -6.374 2.906 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.611 -5.379 3.869 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.237 -5.677 4.182 1.00 0.00 C +HETATM 189 H1A PGR E 1 0.140 -6.615 4.691 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.311 -5.756 3.203 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.293 -4.601 5.204 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.551 -4.382 5.883 1.00 0.00 H +HETATM 193 O35 PGR E 1 -1.334 -5.101 5.979 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -2.100 -5.153 5.419 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.748 -3.469 4.272 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.879 -2.582 4.858 1.00 0.00 H +HETATM 197 H3B PGR E 1 0.064 -3.233 3.581 1.00 0.00 H +HETATM 198 O33 PGR E 1 3.764 -5.802 2.648 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.290 -7.755 3.306 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.523 -3.235 -0.436 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.753 -2.227 0.527 1.00 0.00 C +HETATM 202 O22 PGR E 1 2.622 -1.077 0.189 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.066 -3.641 3.688 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.296 -2.733 3.374 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 3.539 5.621 -2.612 1.00 0.00 C -HETATM 207 H2R OL F 1 3.940 6.359 -3.228 1.00 0.00 H -HETATM 208 H2S OL F 1 3.534 5.956 -1.521 1.00 0.00 H -HETATM 209 C13 OL F 1 4.352 4.329 -2.716 1.00 0.00 C -HETATM 210 H3R OL F 1 3.748 3.596 -2.200 1.00 0.00 H -HETATM 211 H3S OL F 1 4.483 4.019 -3.714 1.00 0.00 H -HETATM 212 C14 OL F 1 5.745 4.382 -2.045 1.00 0.00 C -HETATM 213 H4R OL F 1 6.238 5.226 -2.512 1.00 0.00 H -HETATM 214 H4S OL F 1 5.495 4.725 -1.016 1.00 0.00 H -HETATM 215 C15 OL F 1 6.612 3.117 -2.149 1.00 0.00 C -HETATM 216 H5R OL F 1 7.567 3.265 -1.755 1.00 0.00 H -HETATM 217 H5S OL F 1 6.769 2.817 -3.213 1.00 0.00 H -HETATM 218 C16 OL F 1 5.975 1.923 -1.447 1.00 0.00 C -HETATM 219 H6R OL F 1 5.709 2.194 -0.446 1.00 0.00 H -HETATM 220 H6S OL F 1 5.073 1.647 -1.937 1.00 0.00 H -HETATM 221 C17 OL F 1 6.920 0.693 -1.499 1.00 0.00 C -HETATM 222 H7R OL F 1 6.877 0.185 -2.474 1.00 0.00 H -HETATM 223 H7S OL F 1 7.952 0.957 -1.326 1.00 0.00 H -HETATM 224 C18 OL F 1 6.512 -0.232 -0.425 1.00 0.00 C -HETATM 225 H8R OL F 1 6.455 0.164 0.599 1.00 0.00 H -HETATM 226 H8S OL F 1 5.470 -0.505 -0.639 1.00 0.00 H -HETATM 227 C19 OL F 1 7.354 -1.505 -0.541 1.00 0.00 C -HETATM 228 H9R OL F 1 8.413 -1.252 -0.599 1.00 0.00 H -HETATM 229 C110 OL F 1 6.859 -2.761 -0.470 1.00 0.00 C -HETATM 230 H10R OL F 1 7.523 -3.671 -0.505 1.00 0.00 H -HETATM 231 C111 OL F 1 5.417 -3.195 -0.561 1.00 0.00 C -HETATM 232 H11R OL F 1 5.437 -4.114 0.114 1.00 0.00 H -HETATM 233 H11S OL F 1 4.770 -2.461 -0.084 1.00 0.00 H -HETATM 234 C112 OL F 1 4.934 -3.436 -2.013 1.00 0.00 C -HETATM 235 H12R OL F 1 4.938 -2.508 -2.541 1.00 0.00 H -HETATM 236 H12S OL F 1 5.567 -4.113 -2.578 1.00 0.00 H -HETATM 237 C113 OL F 1 3.478 -3.818 -2.183 1.00 0.00 C -HETATM 238 H13R OL F 1 2.766 -3.033 -1.963 1.00 0.00 H -HETATM 239 H13S OL F 1 3.302 -4.085 -3.243 1.00 0.00 H -HETATM 240 C114 OL F 1 3.161 -5.143 -1.494 1.00 0.00 C -HETATM 241 H14R OL F 1 3.994 -5.821 -1.692 1.00 0.00 H -HETATM 242 H14S OL F 1 3.050 -5.082 -0.425 1.00 0.00 H -HETATM 243 C115 OL F 1 1.890 -5.794 -1.823 1.00 0.00 C -HETATM 244 H15R OL F 1 1.848 -6.066 -2.891 1.00 0.00 H -HETATM 245 H15S OL F 1 1.850 -6.750 -1.266 1.00 0.00 H -HETATM 246 C116 OL F 1 0.614 -5.035 -1.491 1.00 0.00 C -HETATM 247 H16R OL F 1 0.581 -4.738 -0.431 1.00 0.00 H -HETATM 248 H16S OL F 1 0.667 -4.078 -1.984 1.00 0.00 H -HETATM 249 C117 OL F 1 -0.692 -5.766 -1.804 1.00 0.00 C -HETATM 250 H17R OL F 1 -1.451 -5.018 -1.890 1.00 0.00 H -HETATM 251 H17S OL F 1 -0.639 -6.276 -2.761 1.00 0.00 H -HETATM 252 C118 OL F 1 -0.949 -6.917 -0.855 1.00 0.00 C -HETATM 253 H18R OL F 1 -1.773 -7.420 -1.195 1.00 0.00 H -HETATM 254 H18S OL F 1 -1.097 -6.611 0.187 1.00 0.00 H -HETATM 255 H18T OL F 1 -0.076 -7.605 -0.804 1.00 0.00 H +HETATM 206 C12 OL F 1 3.380 -2.564 1.866 1.00 0.00 C +HETATM 207 H2R OL F 1 4.438 -2.735 1.584 1.00 0.00 H +HETATM 208 H2S OL F 1 2.970 -3.431 2.304 1.00 0.00 H +HETATM 209 C13 OL F 1 3.302 -1.398 2.943 1.00 0.00 C +HETATM 210 H3R OL F 1 4.062 -1.599 3.689 1.00 0.00 H +HETATM 211 H3S OL F 1 3.497 -0.408 2.491 1.00 0.00 H +HETATM 212 C14 OL F 1 1.968 -1.332 3.633 1.00 0.00 C +HETATM 213 H4R OL F 1 1.207 -1.509 2.909 1.00 0.00 H +HETATM 214 H4S OL F 1 2.068 -2.153 4.308 1.00 0.00 H +HETATM 215 C15 OL F 1 1.611 -0.025 4.447 1.00 0.00 C +HETATM 216 H5R OL F 1 2.485 0.276 5.082 1.00 0.00 H +HETATM 217 H5S OL F 1 0.722 -0.218 5.075 1.00 0.00 H +HETATM 218 C16 OL F 1 1.280 1.191 3.566 1.00 0.00 C +HETATM 219 H6R OL F 1 2.053 1.345 2.839 1.00 0.00 H +HETATM 220 H6S OL F 1 0.379 0.947 2.921 1.00 0.00 H +HETATM 221 C17 OL F 1 1.029 2.483 4.320 1.00 0.00 C +HETATM 222 H7R OL F 1 0.766 3.193 3.583 1.00 0.00 H +HETATM 223 H7S OL F 1 0.199 2.354 5.038 1.00 0.00 H +HETATM 224 C18 OL F 1 2.197 3.038 5.173 1.00 0.00 C +HETATM 225 H8R OL F 1 2.326 2.432 6.091 1.00 0.00 H +HETATM 226 H8S OL F 1 1.887 3.953 5.712 1.00 0.00 H +HETATM 227 C19 OL F 1 3.422 3.232 4.366 1.00 0.00 C +HETATM 228 H9R OL F 1 3.869 2.275 4.119 1.00 0.00 H +HETATM 229 C110 OL F 1 3.819 4.370 3.746 1.00 0.00 C +HETATM 230 H10R OL F 1 3.107 5.204 3.923 1.00 0.00 H +HETATM 231 C111 OL F 1 4.924 4.610 2.824 1.00 0.00 C +HETATM 232 H11R OL F 1 4.484 4.959 1.857 1.00 0.00 H +HETATM 233 H11S OL F 1 5.483 5.515 3.223 1.00 0.00 H +HETATM 234 C112 OL F 1 5.911 3.458 2.555 1.00 0.00 C +HETATM 235 H12R OL F 1 6.916 3.765 2.180 1.00 0.00 H +HETATM 236 H12S OL F 1 5.999 2.968 3.542 1.00 0.00 H +HETATM 237 C113 OL F 1 5.386 2.373 1.603 1.00 0.00 C +HETATM 238 H13R OL F 1 6.075 1.524 1.735 1.00 0.00 H +HETATM 239 H13S OL F 1 4.471 1.902 1.847 1.00 0.00 H +HETATM 240 C114 OL F 1 5.365 2.773 0.146 1.00 0.00 C +HETATM 241 H14R OL F 1 4.323 2.975 0.003 1.00 0.00 H +HETATM 242 H14S OL F 1 5.688 3.772 -0.140 1.00 0.00 H +HETATM 243 C115 OL F 1 5.878 1.801 -0.962 1.00 0.00 C +HETATM 244 H15R OL F 1 5.436 2.177 -1.922 1.00 0.00 H +HETATM 245 H15S OL F 1 7.003 1.898 -0.977 1.00 0.00 H +HETATM 246 C116 OL F 1 5.552 0.310 -0.946 1.00 0.00 C +HETATM 247 H16R OL F 1 4.481 0.053 -0.873 1.00 0.00 H +HETATM 248 H16S OL F 1 5.838 -0.050 -1.919 1.00 0.00 H +HETATM 249 C117 OL F 1 6.255 -0.591 0.106 1.00 0.00 C +HETATM 250 H17R OL F 1 7.296 -0.395 0.258 1.00 0.00 H +HETATM 251 H17S OL F 1 5.837 -0.468 1.141 1.00 0.00 H +HETATM 252 C118 OL F 1 6.244 -2.115 -0.296 1.00 0.00 C +HETATM 253 H18R OL F 1 6.854 -2.718 0.360 1.00 0.00 H +HETATM 254 H18S OL F 1 6.703 -2.163 -1.308 1.00 0.00 H +HETATM 255 H18T OL F 1 5.330 -2.701 -0.480 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 2 -HETATM 1 H14T MY A 1 -6.130 3.573 -4.890 1.00 0.00 H -HETATM 2 C114 MY A 1 -5.813 2.694 -4.336 1.00 0.00 C -HETATM 3 H14R MY A 1 -5.860 1.847 -5.000 1.00 0.00 H -HETATM 4 H14S MY A 1 -6.511 2.418 -3.485 1.00 0.00 H -HETATM 5 C113 MY A 1 -4.374 3.057 -3.863 1.00 0.00 C -HETATM 6 H13R MY A 1 -4.397 4.056 -3.428 1.00 0.00 H -HETATM 7 H13S MY A 1 -3.658 3.165 -4.704 1.00 0.00 H -HETATM 8 C112 MY A 1 -3.728 2.039 -2.917 1.00 0.00 C -HETATM 9 H12R MY A 1 -2.759 2.400 -2.594 1.00 0.00 H -HETATM 10 H12S MY A 1 -4.321 1.937 -1.969 1.00 0.00 H -HETATM 11 C111 MY A 1 -3.635 0.525 -3.462 1.00 0.00 C -HETATM 12 H11R MY A 1 -3.113 0.461 -4.389 1.00 0.00 H -HETATM 13 H11S MY A 1 -4.698 0.315 -3.652 1.00 0.00 H -HETATM 14 C110 MY A 1 -2.972 -0.426 -2.459 1.00 0.00 C -HETATM 15 H10R MY A 1 -2.214 -0.025 -1.860 1.00 0.00 H -HETATM 16 H10S MY A 1 -3.745 -0.623 -1.738 1.00 0.00 H -HETATM 17 C19 MY A 1 -2.724 -1.850 -2.995 1.00 0.00 C -HETATM 18 H9R MY A 1 -2.503 -2.558 -2.129 1.00 0.00 H -HETATM 19 H9S MY A 1 -1.819 -1.853 -3.648 1.00 0.00 H -HETATM 20 C18 MY A 1 -3.884 -2.398 -3.866 1.00 0.00 C -HETATM 21 H8R MY A 1 -3.583 -2.406 -4.883 1.00 0.00 H -HETATM 22 H8S MY A 1 -4.767 -1.757 -3.795 1.00 0.00 H -HETATM 23 C17 MY A 1 -4.574 -3.834 -3.448 1.00 0.00 C -HETATM 24 H7R MY A 1 -5.598 -3.837 -3.820 1.00 0.00 H -HETATM 25 H7S MY A 1 -4.033 -4.599 -4.006 1.00 0.00 H -HETATM 26 C16 MY A 1 -4.827 -4.222 -1.976 1.00 0.00 C -HETATM 27 H6R MY A 1 -3.911 -4.631 -1.603 1.00 0.00 H -HETATM 28 H6S MY A 1 -5.573 -5.055 -1.798 1.00 0.00 H -HETATM 29 C15 MY A 1 -5.298 -3.169 -1.048 1.00 0.00 C -HETATM 30 H5R MY A 1 -4.436 -2.518 -0.845 1.00 0.00 H -HETATM 31 H5S MY A 1 -5.467 -3.653 -0.092 1.00 0.00 H -HETATM 32 C14 MY A 1 -6.608 -2.336 -1.382 1.00 0.00 C -HETATM 33 H4R MY A 1 -7.472 -2.973 -1.131 1.00 0.00 H -HETATM 34 H4S MY A 1 -6.705 -2.112 -2.467 1.00 0.00 H -HETATM 35 C13 MY A 1 -6.501 -1.014 -0.599 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.613 -0.454 -0.954 1.00 0.00 H -HETATM 37 H3S MY A 1 -6.293 -1.278 0.392 1.00 0.00 H -HETATM 38 C12 MY A 1 -7.684 -0.114 -0.687 1.00 0.00 C -HETATM 39 H2R MY A 1 -7.992 0.162 -1.684 1.00 0.00 H -HETATM 40 H2S MY A 1 -8.617 -0.494 -0.295 1.00 0.00 H +HETATM 1 H14T MY A 1 -1.486 2.015 0.711 1.00 0.00 H +HETATM 2 C114 MY A 1 -1.618 1.181 0.023 1.00 0.00 C +HETATM 3 H14R MY A 1 -1.180 1.431 -0.994 1.00 0.00 H +HETATM 4 H14S MY A 1 -2.724 0.986 -0.189 1.00 0.00 H +HETATM 5 C113 MY A 1 -1.100 -0.070 0.570 1.00 0.00 C +HETATM 6 H13R MY A 1 -1.518 -0.187 1.578 1.00 0.00 H +HETATM 7 H13S MY A 1 0.001 0.040 0.793 1.00 0.00 H +HETATM 8 C112 MY A 1 -1.344 -1.340 -0.269 1.00 0.00 C +HETATM 9 H12R MY A 1 -0.996 -1.378 -1.299 1.00 0.00 H +HETATM 10 H12S MY A 1 -2.391 -1.308 -0.472 1.00 0.00 H +HETATM 11 C111 MY A 1 -1.161 -2.655 0.505 1.00 0.00 C +HETATM 12 H11R MY A 1 -1.322 -2.427 1.556 1.00 0.00 H +HETATM 13 H11S MY A 1 -0.151 -3.021 0.502 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.135 -3.766 0.125 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.664 -4.685 0.555 1.00 0.00 H +HETATM 16 H10S MY A 1 -2.125 -3.926 -0.968 1.00 0.00 H +HETATM 17 C19 MY A 1 -3.516 -3.661 0.756 1.00 0.00 C +HETATM 18 H9R MY A 1 -4.137 -2.969 0.190 1.00 0.00 H +HETATM 19 H9S MY A 1 -3.358 -3.191 1.724 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.237 -4.981 1.120 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.738 -5.524 1.925 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.147 -5.599 0.307 1.00 0.00 H +HETATM 23 C17 MY A 1 -5.651 -4.784 1.484 1.00 0.00 C +HETATM 24 H7R MY A 1 -6.039 -4.163 0.669 1.00 0.00 H +HETATM 25 H7S MY A 1 -6.249 -5.704 1.533 1.00 0.00 H +HETATM 26 C16 MY A 1 -5.884 -4.034 2.807 1.00 0.00 C +HETATM 27 H6R MY A 1 -5.054 -3.363 2.969 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.869 -4.809 3.650 1.00 0.00 H +HETATM 29 C15 MY A 1 -7.134 -3.159 2.841 1.00 0.00 C +HETATM 30 H5R MY A 1 -7.125 -2.634 1.911 1.00 0.00 H +HETATM 31 H5S MY A 1 -8.038 -3.779 2.663 1.00 0.00 H +HETATM 32 C14 MY A 1 -7.417 -2.245 3.987 1.00 0.00 C +HETATM 33 H4R MY A 1 -8.444 -2.461 4.276 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.797 -2.510 4.813 1.00 0.00 H +HETATM 35 C13 MY A 1 -7.336 -0.718 3.760 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.313 -0.455 3.463 1.00 0.00 H +HETATM 37 H3S MY A 1 -8.029 -0.467 2.956 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.607 0.204 4.905 1.00 0.00 C +HETATM 39 H2R MY A 1 -8.640 0.217 5.272 1.00 0.00 H +HETATM 40 H2S MY A 1 -7.015 -0.212 5.726 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -7.509 1.240 -0.024 1.00 0.00 C -HETATM 43 O12 PGR B 1 -8.529 1.786 0.377 1.00 0.00 O -HETATM 44 O11 PGR B 1 -6.273 1.775 -0.023 1.00 0.00 O -HETATM 45 C1 PGR B 1 -5.879 2.815 0.827 1.00 0.00 C -HETATM 46 HR PGR B 1 -5.888 2.451 1.912 1.00 0.00 H -HETATM 47 HS PGR B 1 -6.549 3.627 0.832 1.00 0.00 H -HETATM 48 C2 PGR B 1 -4.449 3.066 0.369 1.00 0.00 C -HETATM 49 HX PGR B 1 -4.459 3.388 -0.659 1.00 0.00 H -HETATM 50 C3 PGR B 1 -3.615 1.758 0.664 1.00 0.00 C -HETATM 51 HA PGR B 1 -2.582 1.920 0.414 1.00 0.00 H -HETATM 52 HB PGR B 1 -4.010 0.903 0.131 1.00 0.00 H -HETATM 53 O31 PGR B 1 -3.740 1.489 2.009 1.00 0.00 O -HETATM 54 P31 PGR B 1 -4.438 0.085 2.538 1.00 0.00 P -HETATM 55 O32 PGR B 1 -3.704 -0.178 3.918 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.213 0.305 5.152 1.00 0.00 C -HETATM 57 H1A PGR B 1 -5.250 0.655 5.053 1.00 0.00 H -HETATM 58 H1B PGR B 1 -3.649 1.222 5.382 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.071 -0.734 6.241 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.872 -0.438 6.829 1.00 0.00 H -HETATM 61 O35 PGR B 1 -2.833 -0.583 6.977 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.227 -1.088 6.371 1.00 0.00 H -HETATM 63 C33 PGR B 1 -4.127 -2.174 5.741 1.00 0.00 C -HETATM 64 H3A PGR B 1 -4.263 -2.816 6.610 1.00 0.00 H -HETATM 65 H3B PGR B 1 -5.035 -2.270 5.174 1.00 0.00 H -HETATM 66 O33 PGR B 1 -4.135 -1.018 1.639 1.00 0.00 O -HETATM 67 O34 PGR B 1 -5.911 0.334 2.829 1.00 0.00 O -HETATM 68 O21 PGR B 1 -3.881 4.028 1.214 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.036 4.927 0.726 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.918 5.231 -0.447 1.00 0.00 O -HETATM 71 O36 PGR B 1 -3.015 -2.543 4.933 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -3.200 -2.084 4.096 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.225 1.661 4.771 1.00 0.00 C +HETATM 43 O12 PGR B 1 -7.725 2.554 5.464 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.164 1.903 4.013 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.210 2.935 4.399 1.00 0.00 C +HETATM 46 HR PGR B 1 -5.688 3.924 4.327 1.00 0.00 H +HETATM 47 HS PGR B 1 -4.860 2.666 5.374 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.073 3.020 3.376 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.439 2.612 2.433 1.00 0.00 H +HETATM 50 C3 PGR B 1 -2.738 2.357 3.778 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.023 3.038 4.287 1.00 0.00 H +HETATM 52 HB PGR B 1 -2.198 1.995 2.911 1.00 0.00 H +HETATM 53 O31 PGR B 1 -2.907 1.250 4.618 1.00 0.00 O +HETATM 54 P31 PGR B 1 -3.448 -0.150 4.021 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.296 0.282 2.678 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.498 -0.532 1.584 1.00 0.00 C +HETATM 57 H1A PGR B 1 -3.520 -0.777 1.234 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.016 -1.456 1.889 1.00 0.00 H +HETATM 59 C32 PGR B 1 -5.260 0.117 0.501 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.724 0.977 0.105 1.00 0.00 H +HETATM 61 O35 PGR B 1 -6.491 0.665 1.188 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -6.218 0.767 2.144 1.00 0.00 H +HETATM 63 C33 PGR B 1 -5.630 -0.902 -0.602 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.007 -1.756 -0.080 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.739 -1.163 -1.142 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.363 -0.679 5.053 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.287 -0.887 3.523 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.707 4.398 3.098 1.00 0.00 O +HETATM 69 C21 PGR B 1 -3.032 4.758 1.990 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.013 4.152 0.950 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.705 -0.360 -1.392 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -7.322 -0.145 -0.717 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -2.784 -5.754 3.815 1.00 0.00 C -HETATM 75 H16R PA C 1 -3.660 -6.335 4.181 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.542 -4.982 4.530 1.00 0.00 H -HETATM 77 H16T PA C 1 -1.924 -6.452 3.794 1.00 0.00 H -HETATM 78 C115 PA C 1 -2.932 -5.026 2.458 1.00 0.00 C -HETATM 79 H15R PA C 1 -3.531 -4.173 2.593 1.00 0.00 H -HETATM 80 H15S PA C 1 -3.391 -5.644 1.684 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.634 -4.443 1.972 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.333 -3.784 2.774 1.00 0.00 H -HETATM 83 H14S PA C 1 -0.829 -5.117 1.805 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.764 -3.468 0.815 1.00 0.00 C -HETATM 85 H13R PA C 1 -1.951 -3.957 -0.131 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.600 -2.773 0.935 1.00 0.00 H -HETATM 87 C112 PA C 1 -0.573 -2.510 0.658 1.00 0.00 C -HETATM 88 H12R PA C 1 -0.221 -2.532 -0.412 1.00 0.00 H -HETATM 89 H12S PA C 1 0.278 -2.889 1.189 1.00 0.00 H -HETATM 90 C111 PA C 1 -0.837 -1.060 1.199 1.00 0.00 C -HETATM 91 H11R PA C 1 -1.798 -0.746 0.825 1.00 0.00 H -HETATM 92 H11S PA C 1 -0.134 -0.326 0.765 1.00 0.00 H -HETATM 93 C110 PA C 1 -0.785 -0.844 2.734 1.00 0.00 C -HETATM 94 H10R PA C 1 -1.711 -1.249 3.132 1.00 0.00 H -HETATM 95 H10S PA C 1 0.078 -1.276 3.102 1.00 0.00 H -HETATM 96 C19 PA C 1 -0.690 0.630 3.175 1.00 0.00 C -HETATM 97 H9R PA C 1 -1.580 1.185 2.874 1.00 0.00 H -HETATM 98 H9S PA C 1 0.172 1.178 2.871 1.00 0.00 H -HETATM 99 C18 PA C 1 -0.532 0.751 4.650 1.00 0.00 C -HETATM 100 H8R PA C 1 -1.263 0.052 5.052 1.00 0.00 H -HETATM 101 H8S PA C 1 0.435 0.337 4.869 1.00 0.00 H -HETATM 102 C17 PA C 1 -0.788 2.113 5.129 1.00 0.00 C -HETATM 103 H7R PA C 1 -0.757 2.153 6.200 1.00 0.00 H -HETATM 104 H7S PA C 1 -1.795 2.320 4.887 1.00 0.00 H -HETATM 105 C16 PA C 1 0.162 3.182 4.771 1.00 0.00 C -HETATM 106 H6R PA C 1 1.105 3.056 5.271 1.00 0.00 H -HETATM 107 H6S PA C 1 0.352 3.147 3.720 1.00 0.00 H -HETATM 108 C15 PA C 1 -0.305 4.578 5.128 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.150 4.469 5.894 1.00 0.00 H -HETATM 110 H5S PA C 1 0.559 5.124 5.548 1.00 0.00 H -HETATM 111 C14 PA C 1 -0.840 5.361 3.895 1.00 0.00 C -HETATM 112 H4R PA C 1 0.047 5.415 3.304 1.00 0.00 H -HETATM 113 H4S PA C 1 -1.181 6.373 4.227 1.00 0.00 H -HETATM 114 C13 PA C 1 -1.911 4.754 2.964 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.802 4.536 3.514 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.542 3.810 2.582 1.00 0.00 H -HETATM 117 C12 PA C 1 -2.344 5.666 1.843 1.00 0.00 C -HETATM 118 H2R PA C 1 -3.053 6.444 2.227 1.00 0.00 H -HETATM 119 H2S PA C 1 -1.383 6.114 1.419 1.00 0.00 H +HETATM 74 C116 PA C 1 -2.914 -1.965 -3.925 1.00 0.00 C +HETATM 75 H16R PA C 1 -2.014 -1.908 -4.543 1.00 0.00 H +HETATM 76 H16S PA C 1 -3.417 -2.857 -4.269 1.00 0.00 H +HETATM 77 H16T PA C 1 -2.612 -2.125 -2.921 1.00 0.00 H +HETATM 78 C115 PA C 1 -3.868 -0.750 -4.051 1.00 0.00 C +HETATM 79 H15R PA C 1 -4.862 -1.041 -3.734 1.00 0.00 H +HETATM 80 H15S PA C 1 -4.082 -0.613 -5.062 1.00 0.00 H +HETATM 81 C114 PA C 1 -3.422 0.583 -3.453 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.803 0.293 -2.613 1.00 0.00 H +HETATM 83 H14S PA C 1 -4.293 1.124 -3.014 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.625 1.572 -4.361 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.362 1.765 -5.160 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.344 2.547 -3.906 1.00 0.00 H +HETATM 87 C112 PA C 1 -1.387 0.991 -5.041 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.932 1.767 -5.655 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.828 0.219 -5.681 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.404 0.434 -4.067 1.00 0.00 C +HETATM 91 H11R PA C 1 0.385 -0.022 -4.681 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.975 -0.252 -3.447 1.00 0.00 H +HETATM 93 C110 PA C 1 0.242 1.459 -3.104 1.00 0.00 C +HETATM 94 H10R PA C 1 0.808 2.193 -3.665 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.585 1.958 -2.652 1.00 0.00 H +HETATM 96 C19 PA C 1 1.266 0.837 -2.127 1.00 0.00 C +HETATM 97 H9R PA C 1 1.915 0.228 -2.686 1.00 0.00 H +HETATM 98 H9S PA C 1 0.750 0.169 -1.440 1.00 0.00 H +HETATM 99 C18 PA C 1 2.049 1.841 -1.262 1.00 0.00 C +HETATM 100 H8R PA C 1 2.617 2.500 -1.883 1.00 0.00 H +HETATM 101 H8S PA C 1 2.703 1.296 -0.546 1.00 0.00 H +HETATM 102 C17 PA C 1 1.236 2.807 -0.386 1.00 0.00 C +HETATM 103 H7R PA C 1 0.697 2.208 0.328 1.00 0.00 H +HETATM 104 H7S PA C 1 0.478 3.162 -1.073 1.00 0.00 H +HETATM 105 C16 PA C 1 2.022 3.976 0.277 1.00 0.00 C +HETATM 106 H6R PA C 1 2.841 4.326 -0.377 1.00 0.00 H +HETATM 107 H6S PA C 1 2.503 3.597 1.147 1.00 0.00 H +HETATM 108 C15 PA C 1 1.159 5.221 0.647 1.00 0.00 C +HETATM 109 H5R PA C 1 0.750 5.583 -0.319 1.00 0.00 H +HETATM 110 H5S PA C 1 1.840 5.957 1.033 1.00 0.00 H +HETATM 111 C14 PA C 1 -0.108 4.994 1.463 1.00 0.00 C +HETATM 112 H4R PA C 1 0.022 4.781 2.515 1.00 0.00 H +HETATM 113 H4S PA C 1 -0.561 4.021 1.115 1.00 0.00 H +HETATM 114 C13 PA C 1 -1.098 6.202 1.329 1.00 0.00 C +HETATM 115 H3R PA C 1 -1.452 6.206 0.346 1.00 0.00 H +HETATM 116 H3S PA C 1 -0.671 7.229 1.533 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.337 6.061 2.229 1.00 0.00 C +HETATM 118 H2R PA C 1 -2.017 6.030 3.234 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.959 6.921 2.077 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 1.766 -7.116 3.458 1.00 0.00 C -HETATM 122 H18R ST D 1 1.745 -7.371 2.419 1.00 0.00 H -HETATM 123 H18S ST D 1 0.759 -6.986 3.804 1.00 0.00 H -HETATM 124 H18T ST D 1 2.223 -7.991 4.060 1.00 0.00 H -HETATM 125 C117 ST D 1 2.673 -5.952 3.516 1.00 0.00 C -HETATM 126 H17R ST D 1 3.629 -6.332 3.248 1.00 0.00 H -HETATM 127 H17S ST D 1 2.627 -5.540 4.568 1.00 0.00 H -HETATM 128 C116 ST D 1 2.275 -4.805 2.643 1.00 0.00 C -HETATM 129 H16R ST D 1 1.258 -4.435 2.972 1.00 0.00 H -HETATM 130 H16S ST D 1 2.168 -5.283 1.664 1.00 0.00 H -HETATM 131 C115 ST D 1 3.307 -3.689 2.736 1.00 0.00 C -HETATM 132 H15R ST D 1 3.458 -3.315 3.733 1.00 0.00 H -HETATM 133 H15S ST D 1 4.319 -4.108 2.587 1.00 0.00 H -HETATM 134 C114 ST D 1 2.883 -2.522 1.938 1.00 0.00 C -HETATM 135 H14R ST D 1 1.850 -2.322 2.171 1.00 0.00 H -HETATM 136 H14S ST D 1 2.837 -2.775 0.851 1.00 0.00 H -HETATM 137 C113 ST D 1 3.577 -1.188 2.079 1.00 0.00 C -HETATM 138 H13R ST D 1 4.658 -1.371 1.878 1.00 0.00 H -HETATM 139 H13S ST D 1 3.610 -0.774 3.100 1.00 0.00 H -HETATM 140 C112 ST D 1 3.094 -0.044 1.116 1.00 0.00 C -HETATM 141 H12R ST D 1 3.888 0.621 1.026 1.00 0.00 H -HETATM 142 H12S ST D 1 2.356 0.456 1.663 1.00 0.00 H -HETATM 143 C111 ST D 1 2.525 -0.462 -0.226 1.00 0.00 C -HETATM 144 H11R ST D 1 1.743 -1.217 -0.051 1.00 0.00 H -HETATM 145 H11S ST D 1 3.339 -0.903 -0.773 1.00 0.00 H -HETATM 146 C110 ST D 1 1.987 0.768 -0.919 1.00 0.00 C -HETATM 147 H10R ST D 1 1.474 1.428 -0.199 1.00 0.00 H -HETATM 148 H10S ST D 1 2.795 1.330 -1.405 1.00 0.00 H -HETATM 149 C19 ST D 1 0.894 0.488 -2.013 1.00 0.00 C -HETATM 150 H9R ST D 1 0.762 1.518 -2.441 1.00 0.00 H -HETATM 151 H9S ST D 1 0.042 0.132 -1.420 1.00 0.00 H -HETATM 152 C18 ST D 1 1.240 -0.593 -3.088 1.00 0.00 C -HETATM 153 H8R ST D 1 0.435 -0.684 -3.861 1.00 0.00 H -HETATM 154 H8S ST D 1 1.192 -1.568 -2.514 1.00 0.00 H -HETATM 155 C17 ST D 1 2.584 -0.427 -3.810 1.00 0.00 C -HETATM 156 H7R ST D 1 3.443 -0.698 -3.110 1.00 0.00 H -HETATM 157 H7S ST D 1 2.685 -1.158 -4.620 1.00 0.00 H -HETATM 158 C16 ST D 1 2.984 0.935 -4.256 1.00 0.00 C -HETATM 159 H6R ST D 1 3.251 1.463 -3.370 1.00 0.00 H -HETATM 160 H6S ST D 1 3.923 0.831 -4.818 1.00 0.00 H -HETATM 161 C15 ST D 1 1.930 1.746 -4.997 1.00 0.00 C -HETATM 162 H5R ST D 1 1.241 2.240 -4.297 1.00 0.00 H -HETATM 163 H5S ST D 1 2.413 2.553 -5.416 1.00 0.00 H -HETATM 164 C14 ST D 1 1.195 1.001 -6.150 1.00 0.00 C -HETATM 165 H4R ST D 1 1.921 0.993 -6.905 1.00 0.00 H -HETATM 166 H4S ST D 1 0.960 -0.053 -6.035 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.072 1.649 -6.688 1.00 0.00 C -HETATM 168 H3R ST D 1 0.285 2.534 -7.248 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.563 0.887 -7.341 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.935 2.120 -5.539 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.818 1.600 -4.577 1.00 0.00 H -HETATM 172 H2S ST D 1 -2.002 1.936 -5.942 1.00 0.00 H +HETATM 121 C118 ST D 1 -1.799 6.091 -3.862 1.00 0.00 C +HETATM 122 H18R ST D 1 -1.651 6.993 -4.443 1.00 0.00 H +HETATM 123 H18S ST D 1 -2.119 5.332 -4.621 1.00 0.00 H +HETATM 124 H18T ST D 1 -2.722 6.262 -3.287 1.00 0.00 H +HETATM 125 C117 ST D 1 -0.548 5.595 -3.104 1.00 0.00 C +HETATM 126 H17R ST D 1 -0.752 4.576 -2.752 1.00 0.00 H +HETATM 127 H17S ST D 1 -0.401 6.360 -2.340 1.00 0.00 H +HETATM 128 C116 ST D 1 0.697 5.458 -4.038 1.00 0.00 C +HETATM 129 H16R ST D 1 0.822 6.386 -4.597 1.00 0.00 H +HETATM 130 H16S ST D 1 0.454 4.598 -4.709 1.00 0.00 H +HETATM 131 C115 ST D 1 2.032 5.291 -3.306 1.00 0.00 C +HETATM 132 H15R ST D 1 1.901 4.459 -2.606 1.00 0.00 H +HETATM 133 H15S ST D 1 2.222 6.146 -2.609 1.00 0.00 H +HETATM 134 C114 ST D 1 3.248 4.954 -4.013 1.00 0.00 C +HETATM 135 H14R ST D 1 4.042 5.052 -3.257 1.00 0.00 H +HETATM 136 H14S ST D 1 3.527 5.736 -4.728 1.00 0.00 H +HETATM 137 C113 ST D 1 3.257 3.613 -4.686 1.00 0.00 C +HETATM 138 H13R ST D 1 2.555 3.570 -5.535 1.00 0.00 H +HETATM 139 H13S ST D 1 2.912 2.905 -3.931 1.00 0.00 H +HETATM 140 C112 ST D 1 4.633 3.184 -5.150 1.00 0.00 C +HETATM 141 H12R ST D 1 5.191 3.175 -4.253 1.00 0.00 H +HETATM 142 H12S ST D 1 5.035 3.881 -5.934 1.00 0.00 H +HETATM 143 C111 ST D 1 4.665 1.804 -5.752 1.00 0.00 C +HETATM 144 H11R ST D 1 5.617 1.605 -6.307 1.00 0.00 H +HETATM 145 H11S ST D 1 3.962 1.764 -6.510 1.00 0.00 H +HETATM 146 C110 ST D 1 4.518 0.707 -4.686 1.00 0.00 C +HETATM 147 H10R ST D 1 3.471 0.693 -4.328 1.00 0.00 H +HETATM 148 H10S ST D 1 5.150 0.829 -3.835 1.00 0.00 H +HETATM 149 C19 ST D 1 4.784 -0.694 -5.385 1.00 0.00 C +HETATM 150 H9R ST D 1 5.593 -0.568 -6.041 1.00 0.00 H +HETATM 151 H9S ST D 1 3.876 -0.977 -5.980 1.00 0.00 H +HETATM 152 C18 ST D 1 5.006 -1.853 -4.419 1.00 0.00 C +HETATM 153 H8R ST D 1 5.956 -1.710 -3.868 1.00 0.00 H +HETATM 154 H8S ST D 1 5.137 -2.768 -5.009 1.00 0.00 H +HETATM 155 C17 ST D 1 3.853 -2.134 -3.478 1.00 0.00 C +HETATM 156 H7R ST D 1 4.135 -3.042 -2.876 1.00 0.00 H +HETATM 157 H7S ST D 1 3.673 -1.384 -2.632 1.00 0.00 H +HETATM 158 C16 ST D 1 2.495 -2.395 -4.114 1.00 0.00 C +HETATM 159 H6R ST D 1 2.193 -1.379 -4.510 1.00 0.00 H +HETATM 160 H6S ST D 1 1.726 -2.510 -3.341 1.00 0.00 H +HETATM 161 C15 ST D 1 2.294 -3.591 -5.070 1.00 0.00 C +HETATM 162 H5R ST D 1 2.624 -4.533 -4.598 1.00 0.00 H +HETATM 163 H5S ST D 1 2.843 -3.311 -5.950 1.00 0.00 H +HETATM 164 C14 ST D 1 0.861 -3.720 -5.679 1.00 0.00 C +HETATM 165 H4R ST D 1 0.523 -2.696 -5.923 1.00 0.00 H +HETATM 166 H4S ST D 1 0.998 -4.127 -6.673 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.103 -4.573 -4.879 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.105 -4.446 -5.403 1.00 0.00 H +HETATM 169 H3S ST D 1 0.200 -5.638 -4.987 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.441 -4.222 -3.409 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.068 -3.228 -3.162 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.527 -4.257 -3.191 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 -0.847 3.569 -5.277 1.00 0.00 C -HETATM 175 O12 PGR E 1 -0.944 4.397 -6.129 1.00 0.00 O -HETATM 176 O11 PGR E 1 -0.777 3.774 -3.936 1.00 0.00 O -HETATM 177 C1 PGR E 1 -0.870 5.146 -3.413 1.00 0.00 C -HETATM 178 HR PGR E 1 -0.522 5.800 -4.183 1.00 0.00 H -HETATM 179 HS PGR E 1 -1.905 5.363 -3.103 1.00 0.00 H -HETATM 180 C2 PGR E 1 0.010 5.317 -2.108 1.00 0.00 C -HETATM 181 HX PGR E 1 -0.558 5.959 -1.403 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.216 3.980 -1.343 1.00 0.00 C -HETATM 183 HA PGR E 1 1.045 3.450 -1.832 1.00 0.00 H -HETATM 184 HB PGR E 1 -0.665 3.371 -1.524 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.359 4.176 0.006 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.794 4.655 0.601 1.00 0.00 P -HETATM 187 O32 PGR E 1 1.817 3.979 2.082 1.00 0.00 O -HETATM 188 C31 PGR E 1 2.902 3.110 2.378 1.00 0.00 C -HETATM 189 H1A PGR E 1 3.234 2.572 1.448 1.00 0.00 H -HETATM 190 H1B PGR E 1 2.390 2.447 3.033 1.00 0.00 H -HETATM 191 C32 PGR E 1 4.117 3.712 3.096 1.00 0.00 C -HETATM 192 H2A PGR E 1 4.829 2.883 3.182 1.00 0.00 H -HETATM 193 O35 PGR E 1 3.684 4.122 4.345 1.00 0.00 O -HETATM 194 HO5A PGR E 1 3.169 4.880 4.062 1.00 0.00 H -HETATM 195 C33 PGR E 1 4.713 4.909 2.279 1.00 0.00 C -HETATM 196 H3A PGR E 1 5.742 5.100 2.546 1.00 0.00 H -HETATM 197 H3B PGR E 1 4.776 4.628 1.273 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.866 6.148 0.843 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.870 4.023 -0.167 1.00 0.00 O -HETATM 200 O21 PGR E 1 1.285 5.924 -2.332 1.00 0.00 O -HETATM 201 C21 PGR E 1 2.255 5.481 -3.149 1.00 0.00 C -HETATM 202 O22 PGR E 1 1.997 5.061 -4.270 1.00 0.00 O -HETATM 203 O36 PGR E 1 4.055 6.234 2.478 1.00 0.00 O -HETATM 204 HO6A PGR E 1 3.320 6.304 1.839 1.00 0.00 H +HETATM 174 C11 PGR E 1 0.307 -5.247 -2.516 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.157 -6.270 -2.135 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.602 -4.885 -2.270 1.00 0.00 O +HETATM 177 C1 PGR E 1 2.390 -5.554 -1.195 1.00 0.00 C +HETATM 178 HR PGR E 1 2.104 -6.581 -0.992 1.00 0.00 H +HETATM 179 HS PGR E 1 3.445 -5.624 -1.608 1.00 0.00 H +HETATM 180 C2 PGR E 1 2.359 -4.772 0.152 1.00 0.00 C +HETATM 181 HX PGR E 1 3.321 -5.033 0.605 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.147 -5.334 0.952 1.00 0.00 C +HETATM 183 HA PGR E 1 0.327 -5.382 0.283 1.00 0.00 H +HETATM 184 HB PGR E 1 0.845 -4.590 1.667 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.331 -6.534 1.683 1.00 0.00 O +HETATM 186 P31 PGR E 1 2.361 -6.532 2.934 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.600 -5.528 3.978 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.306 -5.918 4.494 1.00 0.00 C +HETATM 189 H1A PGR E 1 0.351 -6.800 5.044 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.296 -6.153 3.626 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.207 -4.688 5.270 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.526 -4.337 5.982 1.00 0.00 H +HETATM 193 O35 PGR E 1 -1.264 -5.020 6.080 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -1.898 -4.364 5.745 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.642 -3.572 4.288 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.222 -2.661 4.724 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.317 -3.691 3.266 1.00 0.00 H +HETATM 198 O33 PGR E 1 3.678 -6.000 2.600 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.273 -7.869 3.504 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.282 -3.418 -0.209 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.696 -2.348 0.486 1.00 0.00 C +HETATM 202 O22 PGR E 1 2.402 -1.256 0.069 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.055 -3.450 4.363 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.242 -2.513 4.046 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 3.667 5.702 -2.801 1.00 0.00 C -HETATM 207 H2R OL F 1 4.008 6.554 -3.272 1.00 0.00 H -HETATM 208 H2S OL F 1 3.729 5.843 -1.632 1.00 0.00 H -HETATM 209 C13 OL F 1 4.511 4.444 -3.026 1.00 0.00 C -HETATM 210 H3R OL F 1 4.025 3.649 -2.433 1.00 0.00 H -HETATM 211 H3S OL F 1 4.566 4.167 -4.067 1.00 0.00 H -HETATM 212 C14 OL F 1 5.986 4.385 -2.444 1.00 0.00 C -HETATM 213 H4R OL F 1 6.474 5.045 -3.151 1.00 0.00 H -HETATM 214 H4S OL F 1 6.032 4.787 -1.425 1.00 0.00 H -HETATM 215 C15 OL F 1 6.667 3.075 -2.401 1.00 0.00 C -HETATM 216 H5R OL F 1 7.646 3.199 -1.977 1.00 0.00 H -HETATM 217 H5S OL F 1 6.719 2.641 -3.391 1.00 0.00 H -HETATM 218 C16 OL F 1 6.050 2.054 -1.441 1.00 0.00 C -HETATM 219 H6R OL F 1 5.938 2.476 -0.435 1.00 0.00 H -HETATM 220 H6S OL F 1 4.997 1.823 -1.760 1.00 0.00 H -HETATM 221 C17 OL F 1 6.946 0.773 -1.348 1.00 0.00 C -HETATM 222 H7R OL F 1 6.912 0.363 -2.392 1.00 0.00 H -HETATM 223 H7S OL F 1 7.961 0.953 -1.136 1.00 0.00 H -HETATM 224 C18 OL F 1 6.337 -0.247 -0.445 1.00 0.00 C -HETATM 225 H8R OL F 1 6.206 0.128 0.605 1.00 0.00 H -HETATM 226 H8S OL F 1 5.370 -0.561 -0.803 1.00 0.00 H -HETATM 227 C19 OL F 1 7.200 -1.503 -0.419 1.00 0.00 C -HETATM 228 H9R OL F 1 8.289 -1.317 -0.342 1.00 0.00 H -HETATM 229 C110 OL F 1 6.826 -2.734 -0.571 1.00 0.00 C -HETATM 230 H10R OL F 1 7.581 -3.564 -0.446 1.00 0.00 H -HETATM 231 C111 OL F 1 5.423 -3.246 -0.640 1.00 0.00 C -HETATM 232 H11R OL F 1 5.410 -4.184 -0.073 1.00 0.00 H -HETATM 233 H11S OL F 1 4.746 -2.614 -0.089 1.00 0.00 H -HETATM 234 C112 OL F 1 4.859 -3.381 -2.091 1.00 0.00 C -HETATM 235 H12R OL F 1 4.850 -2.378 -2.590 1.00 0.00 H -HETATM 236 H12S OL F 1 5.542 -4.106 -2.530 1.00 0.00 H -HETATM 237 C113 OL F 1 3.370 -3.909 -2.211 1.00 0.00 C -HETATM 238 H13R OL F 1 2.583 -3.133 -2.056 1.00 0.00 H -HETATM 239 H13S OL F 1 3.271 -4.216 -3.280 1.00 0.00 H -HETATM 240 C114 OL F 1 3.105 -5.185 -1.393 1.00 0.00 C -HETATM 241 H14R OL F 1 3.870 -6.022 -1.558 1.00 0.00 H -HETATM 242 H14S OL F 1 3.241 -4.881 -0.353 1.00 0.00 H -HETATM 243 C115 OL F 1 1.821 -5.895 -1.635 1.00 0.00 C -HETATM 244 H15R OL F 1 1.725 -6.344 -2.609 1.00 0.00 H -HETATM 245 H15S OL F 1 1.723 -6.716 -0.945 1.00 0.00 H -HETATM 246 C116 OL F 1 0.601 -5.127 -1.359 1.00 0.00 C -HETATM 247 H16R OL F 1 0.598 -4.800 -0.344 1.00 0.00 H -HETATM 248 H16S OL F 1 0.767 -4.218 -1.944 1.00 0.00 H -HETATM 249 C117 OL F 1 -0.676 -5.743 -1.827 1.00 0.00 C -HETATM 250 H17R OL F 1 -1.381 -4.940 -1.987 1.00 0.00 H -HETATM 251 H17S OL F 1 -0.608 -5.955 -2.894 1.00 0.00 H -HETATM 252 C118 OL F 1 -1.201 -6.915 -1.104 1.00 0.00 C -HETATM 253 H18R OL F 1 -2.112 -7.292 -1.507 1.00 0.00 H -HETATM 254 H18S OL F 1 -1.454 -6.658 -0.092 1.00 0.00 H -HETATM 255 H18T OL F 1 -0.346 -7.649 -0.937 1.00 0.00 H +HETATM 206 C12 OL F 1 3.361 -2.537 1.825 1.00 0.00 C +HETATM 207 H2R OL F 1 4.431 -2.769 1.530 1.00 0.00 H +HETATM 208 H2S OL F 1 2.824 -3.335 2.255 1.00 0.00 H +HETATM 209 C13 OL F 1 3.263 -1.289 2.762 1.00 0.00 C +HETATM 210 H3R OL F 1 3.929 -1.518 3.586 1.00 0.00 H +HETATM 211 H3S OL F 1 3.603 -0.326 2.325 1.00 0.00 H +HETATM 212 C14 OL F 1 1.838 -1.261 3.466 1.00 0.00 C +HETATM 213 H4R OL F 1 1.007 -1.453 2.726 1.00 0.00 H +HETATM 214 H4S OL F 1 1.784 -2.113 4.217 1.00 0.00 H +HETATM 215 C15 OL F 1 1.576 -0.062 4.318 1.00 0.00 C +HETATM 216 H5R OL F 1 2.465 0.137 4.927 1.00 0.00 H +HETATM 217 H5S OL F 1 0.753 -0.445 4.934 1.00 0.00 H +HETATM 218 C16 OL F 1 1.105 1.250 3.605 1.00 0.00 C +HETATM 219 H6R OL F 1 1.772 1.430 2.739 1.00 0.00 H +HETATM 220 H6S OL F 1 0.091 1.048 3.130 1.00 0.00 H +HETATM 221 C17 OL F 1 0.995 2.438 4.562 1.00 0.00 C +HETATM 222 H7R OL F 1 0.642 3.213 3.960 1.00 0.00 H +HETATM 223 H7S OL F 1 0.232 2.253 5.323 1.00 0.00 H +HETATM 224 C18 OL F 1 2.266 2.965 5.125 1.00 0.00 C +HETATM 225 H8R OL F 1 2.807 2.374 5.867 1.00 0.00 H +HETATM 226 H8S OL F 1 2.171 3.975 5.561 1.00 0.00 H +HETATM 227 C19 OL F 1 3.367 3.197 4.116 1.00 0.00 C +HETATM 228 H9R OL F 1 4.115 2.383 4.087 1.00 0.00 H +HETATM 229 C110 OL F 1 3.570 4.353 3.452 1.00 0.00 C +HETATM 230 H10R OL F 1 2.865 5.187 3.494 1.00 0.00 H +HETATM 231 C111 OL F 1 4.711 4.579 2.553 1.00 0.00 C +HETATM 232 H11R OL F 1 4.221 4.774 1.587 1.00 0.00 H +HETATM 233 H11S OL F 1 5.146 5.495 2.975 1.00 0.00 H +HETATM 234 C112 OL F 1 5.763 3.468 2.502 1.00 0.00 C +HETATM 235 H12R OL F 1 6.535 3.949 1.896 1.00 0.00 H +HETATM 236 H12S OL F 1 6.089 3.186 3.480 1.00 0.00 H +HETATM 237 C113 OL F 1 5.370 2.293 1.628 1.00 0.00 C +HETATM 238 H13R OL F 1 5.989 1.368 1.779 1.00 0.00 H +HETATM 239 H13S OL F 1 4.384 1.957 1.828 1.00 0.00 H +HETATM 240 C114 OL F 1 5.375 2.713 0.152 1.00 0.00 C +HETATM 241 H14R OL F 1 4.402 2.777 -0.343 1.00 0.00 H +HETATM 242 H14S OL F 1 5.598 3.789 0.014 1.00 0.00 H +HETATM 243 C115 OL F 1 6.276 1.878 -0.728 1.00 0.00 C +HETATM 244 H15R OL F 1 6.224 2.357 -1.702 1.00 0.00 H +HETATM 245 H15S OL F 1 7.394 1.907 -0.505 1.00 0.00 H +HETATM 246 C116 OL F 1 5.859 0.438 -0.946 1.00 0.00 C +HETATM 247 H16R OL F 1 4.763 0.345 -1.109 1.00 0.00 H +HETATM 248 H16S OL F 1 6.367 0.269 -1.909 1.00 0.00 H +HETATM 249 C117 OL F 1 6.454 -0.595 0.019 1.00 0.00 C +HETATM 250 H17R OL F 1 7.504 -0.368 0.052 1.00 0.00 H +HETATM 251 H17S OL F 1 6.079 -0.631 1.032 1.00 0.00 H +HETATM 252 C118 OL F 1 6.291 -2.061 -0.407 1.00 0.00 C +HETATM 253 H18R OL F 1 7.044 -2.722 0.044 1.00 0.00 H +HETATM 254 H18S OL F 1 6.470 -2.198 -1.469 1.00 0.00 H +HETATM 255 H18T OL F 1 5.296 -2.541 -0.338 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 3 -HETATM 1 H14T MY A 1 -5.882 3.632 -5.077 1.00 0.00 H -HETATM 2 C114 MY A 1 -5.613 2.892 -4.309 1.00 0.00 C -HETATM 3 H14R MY A 1 -5.497 1.985 -4.872 1.00 0.00 H -HETATM 4 H14S MY A 1 -6.444 2.628 -3.583 1.00 0.00 H -HETATM 5 C113 MY A 1 -4.228 3.075 -3.710 1.00 0.00 C -HETATM 6 H13R MY A 1 -4.304 3.866 -3.006 1.00 0.00 H -HETATM 7 H13S MY A 1 -3.484 3.356 -4.466 1.00 0.00 H -HETATM 8 C112 MY A 1 -3.577 1.911 -2.948 1.00 0.00 C -HETATM 9 H12R MY A 1 -2.568 2.224 -2.672 1.00 0.00 H -HETATM 10 H12S MY A 1 -4.176 1.955 -2.014 1.00 0.00 H -HETATM 11 C111 MY A 1 -3.596 0.473 -3.510 1.00 0.00 C -HETATM 12 H11R MY A 1 -2.977 0.497 -4.352 1.00 0.00 H -HETATM 13 H11S MY A 1 -4.574 0.193 -3.832 1.00 0.00 H -HETATM 14 C110 MY A 1 -3.096 -0.509 -2.488 1.00 0.00 C -HETATM 15 H10R MY A 1 -2.288 -0.065 -1.938 1.00 0.00 H -HETATM 16 H10S MY A 1 -3.871 -0.506 -1.708 1.00 0.00 H -HETATM 17 C19 MY A 1 -2.764 -1.885 -3.100 1.00 0.00 C -HETATM 18 H9R MY A 1 -2.605 -2.483 -2.198 1.00 0.00 H -HETATM 19 H9S MY A 1 -1.859 -1.827 -3.700 1.00 0.00 H -HETATM 20 C18 MY A 1 -3.862 -2.636 -3.902 1.00 0.00 C -HETATM 21 H8R MY A 1 -3.583 -2.815 -4.897 1.00 0.00 H -HETATM 22 H8S MY A 1 -4.820 -2.182 -3.982 1.00 0.00 H -HETATM 23 C17 MY A 1 -4.282 -3.970 -3.357 1.00 0.00 C -HETATM 24 H7R MY A 1 -4.857 -4.526 -4.110 1.00 0.00 H -HETATM 25 H7S MY A 1 -3.281 -4.490 -3.276 1.00 0.00 H -HETATM 26 C16 MY A 1 -4.759 -4.194 -2.001 1.00 0.00 C -HETATM 27 H6R MY A 1 -3.949 -4.634 -1.489 1.00 0.00 H -HETATM 28 H6S MY A 1 -5.514 -5.052 -2.036 1.00 0.00 H -HETATM 29 C15 MY A 1 -5.298 -3.067 -1.084 1.00 0.00 C -HETATM 30 H5R MY A 1 -4.556 -2.331 -0.990 1.00 0.00 H -HETATM 31 H5S MY A 1 -5.395 -3.500 -0.100 1.00 0.00 H -HETATM 32 C14 MY A 1 -6.553 -2.382 -1.447 1.00 0.00 C -HETATM 33 H4R MY A 1 -7.447 -3.026 -1.488 1.00 0.00 H -HETATM 34 H4S MY A 1 -6.403 -2.009 -2.509 1.00 0.00 H -HETATM 35 C13 MY A 1 -6.899 -1.296 -0.374 1.00 0.00 C -HETATM 36 H3R MY A 1 -6.003 -0.830 -0.008 1.00 0.00 H -HETATM 37 H3S MY A 1 -7.295 -1.797 0.489 1.00 0.00 H -HETATM 38 C12 MY A 1 -7.787 -0.118 -0.946 1.00 0.00 C -HETATM 39 H2R MY A 1 -7.751 0.000 -2.038 1.00 0.00 H -HETATM 40 H2S MY A 1 -8.867 -0.210 -0.820 1.00 0.00 H +HETATM 1 H14T MY A 1 -1.613 1.996 0.683 1.00 0.00 H +HETATM 2 C114 MY A 1 -1.755 1.238 -0.027 1.00 0.00 C +HETATM 3 H14R MY A 1 -1.540 1.654 -1.010 1.00 0.00 H +HETATM 4 H14S MY A 1 -2.857 1.086 0.019 1.00 0.00 H +HETATM 5 C113 MY A 1 -1.151 -0.184 0.386 1.00 0.00 C +HETATM 6 H13R MY A 1 -1.451 -0.315 1.424 1.00 0.00 H +HETATM 7 H13S MY A 1 -0.126 -0.130 0.449 1.00 0.00 H +HETATM 8 C112 MY A 1 -1.638 -1.435 -0.452 1.00 0.00 C +HETATM 9 H12R MY A 1 -1.276 -1.432 -1.461 1.00 0.00 H +HETATM 10 H12S MY A 1 -2.669 -1.315 -0.626 1.00 0.00 H +HETATM 11 C111 MY A 1 -1.405 -2.772 0.257 1.00 0.00 C +HETATM 12 H11R MY A 1 -1.406 -2.594 1.268 1.00 0.00 H +HETATM 13 H11S MY A 1 -0.378 -3.073 0.185 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.401 -3.878 0.088 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.927 -4.749 0.590 1.00 0.00 H +HETATM 16 H10S MY A 1 -2.526 -4.166 -0.930 1.00 0.00 H +HETATM 17 C19 MY A 1 -3.756 -3.775 0.758 1.00 0.00 C +HETATM 18 H9R MY A 1 -4.496 -3.272 0.139 1.00 0.00 H +HETATM 19 H9S MY A 1 -3.690 -3.145 1.632 1.00 0.00 H +HETATM 20 C18 MY A 1 -4.249 -5.118 1.259 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.482 -5.561 1.942 1.00 0.00 H +HETATM 22 H8S MY A 1 -4.268 -5.843 0.517 1.00 0.00 H +HETATM 23 C17 MY A 1 -5.617 -5.111 1.996 1.00 0.00 C +HETATM 24 H7R MY A 1 -6.300 -4.854 1.208 1.00 0.00 H +HETATM 25 H7S MY A 1 -5.931 -6.130 2.168 1.00 0.00 H +HETATM 26 C16 MY A 1 -5.689 -4.191 3.227 1.00 0.00 C +HETATM 27 H6R MY A 1 -4.908 -3.506 3.365 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.656 -4.786 4.147 1.00 0.00 H +HETATM 29 C15 MY A 1 -6.950 -3.289 3.127 1.00 0.00 C +HETATM 30 H5R MY A 1 -6.800 -2.733 2.266 1.00 0.00 H +HETATM 31 H5S MY A 1 -7.780 -3.955 2.896 1.00 0.00 H +HETATM 32 C14 MY A 1 -7.203 -2.228 4.238 1.00 0.00 C +HETATM 33 H4R MY A 1 -7.846 -2.618 5.027 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.250 -2.077 4.702 1.00 0.00 H +HETATM 35 C13 MY A 1 -7.676 -0.879 3.783 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.794 -0.518 3.262 1.00 0.00 H +HETATM 37 H3S MY A 1 -8.508 -0.831 3.052 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.881 0.173 4.909 1.00 0.00 C +HETATM 39 H2R MY A 1 -8.981 0.147 5.153 1.00 0.00 H +HETATM 40 H2S MY A 1 -7.443 -0.247 5.785 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -7.572 1.197 -0.271 1.00 0.00 C -HETATM 43 O12 PGR B 1 -8.480 1.831 0.308 1.00 0.00 O -HETATM 44 O11 PGR B 1 -6.320 1.718 -0.351 1.00 0.00 O -HETATM 45 C1 PGR B 1 -5.947 2.711 0.661 1.00 0.00 C -HETATM 46 HR PGR B 1 -6.286 2.341 1.632 1.00 0.00 H -HETATM 47 HS PGR B 1 -6.513 3.571 0.653 1.00 0.00 H -HETATM 48 C2 PGR B 1 -4.407 2.978 0.525 1.00 0.00 C -HETATM 49 HX PGR B 1 -4.224 3.221 -0.475 1.00 0.00 H -HETATM 50 C3 PGR B 1 -3.550 1.797 0.888 1.00 0.00 C -HETATM 51 HA PGR B 1 -2.487 2.123 0.869 1.00 0.00 H -HETATM 52 HB PGR B 1 -3.692 0.948 0.268 1.00 0.00 H -HETATM 53 O31 PGR B 1 -3.861 1.431 2.148 1.00 0.00 O -HETATM 54 P31 PGR B 1 -4.742 0.113 2.472 1.00 0.00 P -HETATM 55 O32 PGR B 1 -4.122 -0.359 3.889 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.497 0.211 5.159 1.00 0.00 C -HETATM 57 H1A PGR B 1 -5.589 0.227 5.210 1.00 0.00 H -HETATM 58 H1B PGR B 1 -4.045 1.194 5.282 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.140 -0.744 6.329 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.772 -0.465 7.125 1.00 0.00 H -HETATM 61 O35 PGR B 1 -2.826 -0.379 6.746 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.171 -0.770 6.170 1.00 0.00 H -HETATM 63 C33 PGR B 1 -4.068 -2.261 5.972 1.00 0.00 C -HETATM 64 H3A PGR B 1 -3.768 -2.812 6.855 1.00 0.00 H -HETATM 65 H3B PGR B 1 -4.916 -2.630 5.475 1.00 0.00 H -HETATM 66 O33 PGR B 1 -4.286 -0.982 1.570 1.00 0.00 O -HETATM 67 O34 PGR B 1 -6.164 0.427 2.526 1.00 0.00 O -HETATM 68 O21 PGR B 1 -3.924 4.150 1.270 1.00 0.00 O -HETATM 69 C21 PGR B 1 -2.982 4.893 0.683 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.852 5.026 -0.508 1.00 0.00 O -HETATM 71 O36 PGR B 1 -2.906 -2.379 5.145 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -3.149 -1.888 4.280 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.257 1.581 4.845 1.00 0.00 C +HETATM 43 O12 PGR B 1 -7.739 2.558 5.372 1.00 0.00 O +HETATM 44 O11 PGR B 1 -6.157 1.783 4.043 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.334 2.969 4.254 1.00 0.00 C +HETATM 46 HR PGR B 1 -5.965 3.927 4.277 1.00 0.00 H +HETATM 47 HS PGR B 1 -4.924 2.877 5.269 1.00 0.00 H +HETATM 48 C2 PGR B 1 -4.164 3.098 3.228 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.576 2.771 2.249 1.00 0.00 H +HETATM 50 C3 PGR B 1 -2.842 2.412 3.735 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.290 3.158 4.327 1.00 0.00 H +HETATM 52 HB PGR B 1 -2.251 2.159 2.839 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.095 1.357 4.634 1.00 0.00 O +HETATM 54 P31 PGR B 1 -3.463 -0.085 4.112 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.263 0.236 2.778 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.476 -0.650 1.797 1.00 0.00 C +HETATM 57 H1A PGR B 1 -3.494 -0.826 1.363 1.00 0.00 H +HETATM 58 H1B PGR B 1 -4.884 -1.633 2.177 1.00 0.00 H +HETATM 59 C32 PGR B 1 -5.372 0.030 0.699 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.816 0.930 0.403 1.00 0.00 H +HETATM 61 O35 PGR B 1 -6.561 0.615 1.240 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -6.166 0.968 2.101 1.00 0.00 H +HETATM 63 C33 PGR B 1 -5.730 -0.850 -0.523 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.110 -1.782 -0.150 1.00 0.00 H +HETATM 65 H3B PGR B 1 -4.786 -1.072 -1.079 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.415 -0.580 5.100 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.210 -0.739 3.782 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.731 4.501 3.228 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.928 4.860 2.220 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.921 4.329 1.123 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.780 -0.177 -1.311 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -7.373 0.394 -0.761 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -3.022 -5.951 3.462 1.00 0.00 C -HETATM 75 H16R PA C 1 -3.892 -6.373 3.883 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.371 -5.574 4.230 1.00 0.00 H -HETATM 77 H16T PA C 1 -2.489 -6.741 2.948 1.00 0.00 H -HETATM 78 C115 PA C 1 -3.235 -4.936 2.412 1.00 0.00 C -HETATM 79 H15R PA C 1 -3.897 -4.227 2.856 1.00 0.00 H -HETATM 80 H15S PA C 1 -3.810 -5.276 1.504 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.959 -4.299 1.889 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.587 -3.648 2.736 1.00 0.00 H -HETATM 83 H14S PA C 1 -1.191 -5.060 1.789 1.00 0.00 H -HETATM 84 C113 PA C 1 -2.058 -3.390 0.652 1.00 0.00 C -HETATM 85 H13R PA C 1 -2.189 -3.959 -0.289 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.980 -2.773 0.802 1.00 0.00 H -HETATM 87 C112 PA C 1 -0.832 -2.496 0.423 1.00 0.00 C -HETATM 88 H12R PA C 1 -0.661 -2.196 -0.628 1.00 0.00 H -HETATM 89 H12S PA C 1 0.011 -3.101 0.715 1.00 0.00 H -HETATM 90 C111 PA C 1 -0.950 -1.094 1.026 1.00 0.00 C -HETATM 91 H11R PA C 1 -1.795 -0.557 0.620 1.00 0.00 H -HETATM 92 H11S PA C 1 -0.128 -0.492 0.641 1.00 0.00 H -HETATM 93 C110 PA C 1 -0.890 -1.065 2.522 1.00 0.00 C -HETATM 94 H10R PA C 1 -1.905 -1.446 2.795 1.00 0.00 H -HETATM 95 H10S PA C 1 -0.060 -1.554 2.949 1.00 0.00 H -HETATM 96 C19 PA C 1 -0.662 0.378 3.047 1.00 0.00 C -HETATM 97 H9R PA C 1 -1.575 0.857 2.768 1.00 0.00 H -HETATM 98 H9S PA C 1 0.194 0.762 2.530 1.00 0.00 H -HETATM 99 C18 PA C 1 -0.476 0.523 4.567 1.00 0.00 C -HETATM 100 H8R PA C 1 -0.981 -0.335 5.042 1.00 0.00 H -HETATM 101 H8S PA C 1 0.562 0.260 4.834 1.00 0.00 H -HETATM 102 C17 PA C 1 -0.854 1.899 5.103 1.00 0.00 C -HETATM 103 H7R PA C 1 -0.779 1.962 6.188 1.00 0.00 H -HETATM 104 H7S PA C 1 -1.903 2.054 4.967 1.00 0.00 H -HETATM 105 C16 PA C 1 0.046 3.055 4.627 1.00 0.00 C -HETATM 106 H6R PA C 1 0.948 2.720 5.028 1.00 0.00 H -HETATM 107 H6S PA C 1 0.097 3.051 3.596 1.00 0.00 H -HETATM 108 C15 PA C 1 -0.407 4.459 5.103 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.269 4.211 5.738 1.00 0.00 H -HETATM 110 H5S PA C 1 0.435 4.873 5.625 1.00 0.00 H -HETATM 111 C14 PA C 1 -0.750 5.356 3.954 1.00 0.00 C -HETATM 112 H4R PA C 1 0.108 5.507 3.311 1.00 0.00 H -HETATM 113 H4S PA C 1 -1.013 6.330 4.318 1.00 0.00 H -HETATM 114 C13 PA C 1 -1.836 4.819 2.984 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.727 4.720 3.529 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.719 3.817 2.625 1.00 0.00 H -HETATM 117 C12 PA C 1 -2.172 5.628 1.758 1.00 0.00 C -HETATM 118 H2R PA C 1 -2.710 6.465 2.067 1.00 0.00 H -HETATM 119 H2S PA C 1 -1.290 5.948 1.251 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.365 -1.956 -3.748 1.00 0.00 C +HETATM 75 H16R PA C 1 -2.292 -1.957 -3.868 1.00 0.00 H +HETATM 76 H16S PA C 1 -3.765 -2.846 -4.289 1.00 0.00 H +HETATM 77 H16T PA C 1 -3.466 -2.043 -2.692 1.00 0.00 H +HETATM 78 C115 PA C 1 -3.962 -0.588 -4.221 1.00 0.00 C +HETATM 79 H15R PA C 1 -5.060 -0.572 -4.380 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.682 -0.372 -5.219 1.00 0.00 H +HETATM 81 C114 PA C 1 -3.508 0.707 -3.452 1.00 0.00 C +HETATM 82 H14R PA C 1 -3.077 0.321 -2.522 1.00 0.00 H +HETATM 83 H14S PA C 1 -4.499 1.204 -3.205 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.585 1.678 -4.201 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.126 2.349 -4.965 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.214 2.529 -3.574 1.00 0.00 H +HETATM 87 C112 PA C 1 -1.403 0.985 -4.934 1.00 0.00 C +HETATM 88 H12R PA C 1 -1.019 1.771 -5.617 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.765 0.188 -5.564 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.435 0.355 -3.965 1.00 0.00 C +HETATM 91 H11R PA C 1 0.187 -0.265 -4.587 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.975 -0.198 -3.187 1.00 0.00 H +HETATM 93 C110 PA C 1 0.405 1.409 -3.186 1.00 0.00 C +HETATM 94 H10R PA C 1 0.951 1.961 -3.980 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.285 2.076 -2.701 1.00 0.00 H +HETATM 96 C19 PA C 1 1.372 0.832 -2.164 1.00 0.00 C +HETATM 97 H9R PA C 1 2.099 0.077 -2.658 1.00 0.00 H +HETATM 98 H9S PA C 1 0.667 0.133 -1.646 1.00 0.00 H +HETATM 99 C18 PA C 1 2.166 1.766 -1.146 1.00 0.00 C +HETATM 100 H8R PA C 1 2.776 2.414 -1.688 1.00 0.00 H +HETATM 101 H8S PA C 1 2.811 1.190 -0.456 1.00 0.00 H +HETATM 102 C17 PA C 1 1.268 2.714 -0.356 1.00 0.00 C +HETATM 103 H7R PA C 1 0.855 2.149 0.472 1.00 0.00 H +HETATM 104 H7S PA C 1 0.491 3.027 -0.996 1.00 0.00 H +HETATM 105 C16 PA C 1 2.024 3.952 0.161 1.00 0.00 C +HETATM 106 H6R PA C 1 2.699 4.258 -0.653 1.00 0.00 H +HETATM 107 H6S PA C 1 2.634 3.622 0.981 1.00 0.00 H +HETATM 108 C15 PA C 1 1.193 5.189 0.448 1.00 0.00 C +HETATM 109 H5R PA C 1 0.780 5.585 -0.454 1.00 0.00 H +HETATM 110 H5S PA C 1 1.789 5.954 0.791 1.00 0.00 H +HETATM 111 C14 PA C 1 0.003 5.015 1.424 1.00 0.00 C +HETATM 112 H4R PA C 1 0.380 4.721 2.379 1.00 0.00 H +HETATM 113 H4S PA C 1 -0.575 4.079 1.148 1.00 0.00 H +HETATM 114 C13 PA C 1 -0.968 6.115 1.452 1.00 0.00 C +HETATM 115 H3R PA C 1 -1.478 6.308 0.589 1.00 0.00 H +HETATM 116 H3S PA C 1 -0.347 7.023 1.612 1.00 0.00 H +HETATM 117 C12 PA C 1 -1.978 5.978 2.596 1.00 0.00 C +HETATM 118 H2R PA C 1 -1.438 5.778 3.545 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.697 6.816 2.719 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 1.669 -7.088 3.550 1.00 0.00 C -HETATM 122 H18R ST D 1 1.413 -7.348 2.600 1.00 0.00 H -HETATM 123 H18S ST D 1 0.747 -6.855 4.081 1.00 0.00 H -HETATM 124 H18T ST D 1 2.006 -7.997 4.024 1.00 0.00 H -HETATM 125 C117 ST D 1 2.823 -5.998 3.482 1.00 0.00 C -HETATM 126 H17R ST D 1 3.620 -6.320 2.813 1.00 0.00 H -HETATM 127 H17S ST D 1 3.222 -5.661 4.454 1.00 0.00 H -HETATM 128 C116 ST D 1 2.344 -4.610 2.978 1.00 0.00 C -HETATM 129 H16R ST D 1 1.637 -4.186 3.694 1.00 0.00 H -HETATM 130 H16S ST D 1 1.800 -4.706 2.056 1.00 0.00 H -HETATM 131 C115 ST D 1 3.414 -3.523 2.688 1.00 0.00 C -HETATM 132 H15R ST D 1 3.964 -3.331 3.552 1.00 0.00 H -HETATM 133 H15S ST D 1 4.191 -3.994 2.086 1.00 0.00 H -HETATM 134 C114 ST D 1 2.886 -2.275 2.120 1.00 0.00 C -HETATM 135 H14R ST D 1 2.035 -1.943 2.621 1.00 0.00 H -HETATM 136 H14S ST D 1 2.509 -2.649 1.175 1.00 0.00 H -HETATM 137 C113 ST D 1 3.875 -1.186 1.977 1.00 0.00 C -HETATM 138 H13R ST D 1 4.830 -1.508 1.521 1.00 0.00 H -HETATM 139 H13S ST D 1 4.179 -0.814 2.930 1.00 0.00 H -HETATM 140 C112 ST D 1 3.404 0.044 1.117 1.00 0.00 C -HETATM 141 H12R ST D 1 4.216 0.667 1.058 1.00 0.00 H -HETATM 142 H12S ST D 1 2.769 0.604 1.713 1.00 0.00 H -HETATM 143 C111 ST D 1 2.609 -0.286 -0.103 1.00 0.00 C -HETATM 144 H11R ST D 1 1.774 -0.917 0.125 1.00 0.00 H -HETATM 145 H11S ST D 1 3.197 -0.798 -0.848 1.00 0.00 H -HETATM 146 C110 ST D 1 2.106 0.970 -0.849 1.00 0.00 C -HETATM 147 H10R ST D 1 1.585 1.592 -0.079 1.00 0.00 H -HETATM 148 H10S ST D 1 2.919 1.553 -1.258 1.00 0.00 H -HETATM 149 C19 ST D 1 1.027 0.734 -1.936 1.00 0.00 C -HETATM 150 H9R ST D 1 0.900 1.666 -2.503 1.00 0.00 H -HETATM 151 H9S ST D 1 0.135 0.580 -1.341 1.00 0.00 H -HETATM 152 C18 ST D 1 1.304 -0.429 -2.937 1.00 0.00 C -HETATM 153 H8R ST D 1 0.333 -0.542 -3.575 1.00 0.00 H -HETATM 154 H8S ST D 1 1.361 -1.381 -2.316 1.00 0.00 H -HETATM 155 C17 ST D 1 2.613 -0.310 -3.705 1.00 0.00 C -HETATM 156 H7R ST D 1 3.450 -0.551 -2.979 1.00 0.00 H -HETATM 157 H7S ST D 1 2.641 -1.214 -4.356 1.00 0.00 H -HETATM 158 C16 ST D 1 2.995 1.045 -4.298 1.00 0.00 C -HETATM 159 H6R ST D 1 3.266 1.785 -3.553 1.00 0.00 H -HETATM 160 H6S ST D 1 3.930 0.903 -4.917 1.00 0.00 H -HETATM 161 C15 ST D 1 1.928 1.696 -5.093 1.00 0.00 C -HETATM 162 H5R ST D 1 1.255 2.312 -4.437 1.00 0.00 H -HETATM 163 H5S ST D 1 2.484 2.405 -5.735 1.00 0.00 H -HETATM 164 C14 ST D 1 1.146 0.829 -6.116 1.00 0.00 C -HETATM 165 H4R ST D 1 1.725 0.690 -6.985 1.00 0.00 H -HETATM 166 H4S ST D 1 0.890 -0.196 -5.833 1.00 0.00 H -HETATM 167 C13 ST D 1 -0.120 1.535 -6.680 1.00 0.00 C -HETATM 168 H3R ST D 1 0.253 2.403 -7.272 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.588 0.793 -7.331 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.983 2.091 -5.574 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.823 1.455 -4.677 1.00 0.00 H -HETATM 172 H2S ST D 1 -2.057 1.991 -5.761 1.00 0.00 H +HETATM 121 C118 ST D 1 -1.771 6.481 -4.377 1.00 0.00 C +HETATM 122 H18R ST D 1 -1.440 7.245 -5.092 1.00 0.00 H +HETATM 123 H18S ST D 1 -2.171 5.621 -4.857 1.00 0.00 H +HETATM 124 H18T ST D 1 -2.589 6.975 -3.819 1.00 0.00 H +HETATM 125 C117 ST D 1 -0.699 6.190 -3.380 1.00 0.00 C +HETATM 126 H17R ST D 1 -0.955 5.394 -2.662 1.00 0.00 H +HETATM 127 H17S ST D 1 -0.617 7.117 -2.845 1.00 0.00 H +HETATM 128 C116 ST D 1 0.641 5.702 -3.993 1.00 0.00 C +HETATM 129 H16R ST D 1 0.915 6.350 -4.792 1.00 0.00 H +HETATM 130 H16S ST D 1 0.582 4.709 -4.311 1.00 0.00 H +HETATM 131 C115 ST D 1 1.857 5.638 -3.120 1.00 0.00 C +HETATM 132 H15R ST D 1 1.665 5.021 -2.250 1.00 0.00 H +HETATM 133 H15S ST D 1 2.123 6.623 -2.773 1.00 0.00 H +HETATM 134 C114 ST D 1 3.126 5.096 -3.827 1.00 0.00 C +HETATM 135 H14R ST D 1 3.875 5.165 -3.073 1.00 0.00 H +HETATM 136 H14S ST D 1 3.421 5.766 -4.575 1.00 0.00 H +HETATM 137 C113 ST D 1 3.183 3.719 -4.448 1.00 0.00 C +HETATM 138 H13R ST D 1 2.439 3.611 -5.227 1.00 0.00 H +HETATM 139 H13S ST D 1 3.015 2.914 -3.709 1.00 0.00 H +HETATM 140 C112 ST D 1 4.521 3.254 -5.024 1.00 0.00 C +HETATM 141 H12R ST D 1 5.277 3.438 -4.288 1.00 0.00 H +HETATM 142 H12S ST D 1 4.650 3.952 -5.880 1.00 0.00 H +HETATM 143 C111 ST D 1 4.572 1.847 -5.632 1.00 0.00 C +HETATM 144 H11R ST D 1 5.548 1.862 -6.280 1.00 0.00 H +HETATM 145 H11S ST D 1 3.782 1.726 -6.322 1.00 0.00 H +HETATM 146 C110 ST D 1 4.530 0.649 -4.549 1.00 0.00 C +HETATM 147 H10R ST D 1 3.550 0.610 -4.104 1.00 0.00 H +HETATM 148 H10S ST D 1 5.231 0.842 -3.828 1.00 0.00 H +HETATM 149 C19 ST D 1 4.825 -0.693 -5.237 1.00 0.00 C +HETATM 150 H9R ST D 1 5.726 -0.594 -5.776 1.00 0.00 H +HETATM 151 H9S ST D 1 3.866 -0.809 -5.884 1.00 0.00 H +HETATM 152 C18 ST D 1 4.984 -1.891 -4.248 1.00 0.00 C +HETATM 153 H8R ST D 1 5.641 -1.643 -3.432 1.00 0.00 H +HETATM 154 H8S ST D 1 5.353 -2.780 -4.702 1.00 0.00 H +HETATM 155 C17 ST D 1 3.721 -2.301 -3.500 1.00 0.00 C +HETATM 156 H7R ST D 1 3.789 -3.231 -3.030 1.00 0.00 H +HETATM 157 H7S ST D 1 3.549 -1.695 -2.611 1.00 0.00 H +HETATM 158 C16 ST D 1 2.373 -2.285 -4.225 1.00 0.00 C +HETATM 159 H6R ST D 1 2.161 -1.377 -4.817 1.00 0.00 H +HETATM 160 H6S ST D 1 1.705 -2.286 -3.385 1.00 0.00 H +HETATM 161 C15 ST D 1 2.110 -3.481 -5.206 1.00 0.00 C +HETATM 162 H5R ST D 1 2.447 -4.442 -4.714 1.00 0.00 H +HETATM 163 H5S ST D 1 2.699 -3.196 -6.147 1.00 0.00 H +HETATM 164 C14 ST D 1 0.623 -3.674 -5.558 1.00 0.00 C +HETATM 165 H4R ST D 1 0.169 -2.636 -5.545 1.00 0.00 H +HETATM 166 H4S ST D 1 0.511 -3.954 -6.602 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.360 -4.553 -4.783 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.375 -4.425 -5.248 1.00 0.00 H +HETATM 169 H3S ST D 1 -0.155 -5.564 -4.935 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.458 -4.160 -3.346 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.296 -3.145 -3.184 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.447 -4.469 -3.118 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 -0.794 3.552 -5.369 1.00 0.00 C -HETATM 175 O12 PGR E 1 -0.938 4.347 -6.223 1.00 0.00 O -HETATM 176 O11 PGR E 1 -0.701 3.839 -4.041 1.00 0.00 O -HETATM 177 C1 PGR E 1 -0.815 5.205 -3.507 1.00 0.00 C -HETATM 178 HR PGR E 1 -0.558 5.933 -4.275 1.00 0.00 H -HETATM 179 HS PGR E 1 -1.909 5.448 -3.296 1.00 0.00 H -HETATM 180 C2 PGR E 1 0.079 5.321 -2.213 1.00 0.00 C -HETATM 181 HX PGR E 1 -0.432 5.977 -1.468 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.299 3.966 -1.500 1.00 0.00 C -HETATM 183 HA PGR E 1 1.270 3.591 -1.929 1.00 0.00 H -HETATM 184 HB PGR E 1 -0.556 3.283 -1.713 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.472 4.128 -0.088 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.819 4.740 0.573 1.00 0.00 P -HETATM 187 O32 PGR E 1 1.903 4.135 2.012 1.00 0.00 O -HETATM 188 C31 PGR E 1 2.913 3.221 2.313 1.00 0.00 C -HETATM 189 H1A PGR E 1 3.226 2.707 1.456 1.00 0.00 H -HETATM 190 H1B PGR E 1 2.420 2.553 2.993 1.00 0.00 H -HETATM 191 C32 PGR E 1 4.066 3.844 3.063 1.00 0.00 C -HETATM 192 H2A PGR E 1 4.866 3.147 3.127 1.00 0.00 H -HETATM 193 O35 PGR E 1 3.626 4.188 4.233 1.00 0.00 O -HETATM 194 HO5A PGR E 1 2.967 4.887 3.936 1.00 0.00 H -HETATM 195 C33 PGR E 1 4.599 5.093 2.370 1.00 0.00 C -HETATM 196 H3A PGR E 1 5.636 5.301 2.785 1.00 0.00 H -HETATM 197 H3B PGR E 1 4.614 4.901 1.295 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.708 6.215 0.741 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.939 4.215 -0.261 1.00 0.00 O -HETATM 200 O21 PGR E 1 1.332 5.934 -2.517 1.00 0.00 O -HETATM 201 C21 PGR E 1 2.167 5.517 -3.452 1.00 0.00 C -HETATM 202 O22 PGR E 1 1.801 5.038 -4.513 1.00 0.00 O -HETATM 203 O36 PGR E 1 3.740 6.246 2.651 1.00 0.00 O -HETATM 204 HO6A PGR E 1 2.961 6.170 2.010 1.00 0.00 H +HETATM 174 C11 PGR E 1 0.267 -5.227 -2.492 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.261 -6.234 -2.052 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.585 -4.925 -2.295 1.00 0.00 O +HETATM 177 C1 PGR E 1 2.419 -5.557 -1.324 1.00 0.00 C +HETATM 178 HR PGR E 1 2.188 -6.576 -1.302 1.00 0.00 H +HETATM 179 HS PGR E 1 3.453 -5.366 -1.644 1.00 0.00 H +HETATM 180 C2 PGR E 1 2.226 -4.837 0.016 1.00 0.00 C +HETATM 181 HX PGR E 1 3.151 -4.827 0.618 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.050 -5.359 0.855 1.00 0.00 C +HETATM 183 HA PGR E 1 0.202 -5.578 0.137 1.00 0.00 H +HETATM 184 HB PGR E 1 0.746 -4.560 1.513 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.401 -6.528 1.608 1.00 0.00 O +HETATM 186 P31 PGR E 1 2.236 -6.417 3.019 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.343 -5.395 3.941 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.046 -5.742 4.469 1.00 0.00 C +HETATM 189 H1A PGR E 1 0.107 -6.698 4.951 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.799 -5.751 3.715 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.290 -4.571 5.460 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.627 -4.324 5.935 1.00 0.00 H +HETATM 193 O35 PGR E 1 -1.301 -4.822 6.469 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -2.073 -4.347 6.050 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.774 -3.309 4.712 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.475 -2.401 5.290 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.253 -3.225 3.770 1.00 0.00 H +HETATM 198 O33 PGR E 1 3.507 -5.766 2.694 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.200 -7.735 3.648 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.068 -3.479 -0.393 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.563 -2.404 0.355 1.00 0.00 C +HETATM 202 O22 PGR E 1 2.556 -1.267 -0.066 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.126 -3.378 4.397 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.404 -2.421 4.189 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 3.652 5.744 -3.175 1.00 0.00 C -HETATM 207 H2R OL F 1 4.086 6.247 -3.965 1.00 0.00 H -HETATM 208 H2S OL F 1 3.724 6.337 -2.216 1.00 0.00 H -HETATM 209 C13 OL F 1 4.387 4.413 -3.090 1.00 0.00 C -HETATM 210 H3R OL F 1 3.810 3.640 -2.570 1.00 0.00 H -HETATM 211 H3S OL F 1 4.484 4.067 -4.129 1.00 0.00 H -HETATM 212 C14 OL F 1 5.687 4.520 -2.364 1.00 0.00 C -HETATM 213 H4R OL F 1 6.344 5.316 -2.760 1.00 0.00 H -HETATM 214 H4S OL F 1 5.553 4.721 -1.280 1.00 0.00 H -HETATM 215 C15 OL F 1 6.504 3.218 -2.370 1.00 0.00 C -HETATM 216 H5R OL F 1 7.568 3.542 -2.185 1.00 0.00 H -HETATM 217 H5S OL F 1 6.434 2.798 -3.380 1.00 0.00 H -HETATM 218 C16 OL F 1 6.027 2.171 -1.312 1.00 0.00 C -HETATM 219 H6R OL F 1 5.937 2.722 -0.418 1.00 0.00 H -HETATM 220 H6S OL F 1 4.973 1.777 -1.568 1.00 0.00 H -HETATM 221 C17 OL F 1 7.005 1.055 -1.251 1.00 0.00 C -HETATM 222 H7R OL F 1 7.305 0.801 -2.312 1.00 0.00 H -HETATM 223 H7S OL F 1 7.905 1.360 -0.777 1.00 0.00 H -HETATM 224 C18 OL F 1 6.401 -0.189 -0.580 1.00 0.00 C -HETATM 225 H8R OL F 1 6.325 0.165 0.455 1.00 0.00 H -HETATM 226 H8S OL F 1 5.354 -0.354 -0.884 1.00 0.00 H -HETATM 227 C19 OL F 1 7.224 -1.433 -0.580 1.00 0.00 C -HETATM 228 H9R OL F 1 8.296 -1.171 -0.341 1.00 0.00 H -HETATM 229 C110 OL F 1 6.779 -2.693 -0.729 1.00 0.00 C -HETATM 230 H10R OL F 1 7.448 -3.522 -0.719 1.00 0.00 H -HETATM 231 C111 OL F 1 5.350 -3.124 -0.822 1.00 0.00 C -HETATM 232 H11R OL F 1 5.074 -3.848 -0.099 1.00 0.00 H -HETATM 233 H11S OL F 1 4.768 -2.285 -0.502 1.00 0.00 H -HETATM 234 C112 OL F 1 4.832 -3.601 -2.181 1.00 0.00 C -HETATM 235 H12R OL F 1 4.926 -2.718 -2.863 1.00 0.00 H -HETATM 236 H12S OL F 1 5.350 -4.463 -2.476 1.00 0.00 H -HETATM 237 C113 OL F 1 3.351 -4.033 -2.032 1.00 0.00 C -HETATM 238 H13R OL F 1 2.918 -3.153 -1.507 1.00 0.00 H -HETATM 239 H13S OL F 1 3.010 -3.971 -3.130 1.00 0.00 H -HETATM 240 C114 OL F 1 3.101 -5.363 -1.284 1.00 0.00 C -HETATM 241 H14R OL F 1 3.998 -5.944 -1.539 1.00 0.00 H -HETATM 242 H14S OL F 1 3.190 -5.151 -0.263 1.00 0.00 H -HETATM 243 C115 OL F 1 1.749 -6.144 -1.732 1.00 0.00 C -HETATM 244 H15R OL F 1 1.919 -6.419 -2.782 1.00 0.00 H -HETATM 245 H15S OL F 1 1.626 -7.068 -1.198 1.00 0.00 H -HETATM 246 C116 OL F 1 0.521 -5.235 -1.680 1.00 0.00 C -HETATM 247 H16R OL F 1 0.342 -5.134 -0.637 1.00 0.00 H -HETATM 248 H16S OL F 1 0.713 -4.268 -2.225 1.00 0.00 H -HETATM 249 C117 OL F 1 -0.665 -5.830 -2.357 1.00 0.00 C -HETATM 250 H17R OL F 1 -1.469 -5.051 -2.372 1.00 0.00 H -HETATM 251 H17S OL F 1 -0.430 -5.936 -3.425 1.00 0.00 H -HETATM 252 C118 OL F 1 -1.210 -6.996 -1.569 1.00 0.00 C -HETATM 253 H18R OL F 1 -2.158 -7.235 -1.960 1.00 0.00 H -HETATM 254 H18S OL F 1 -1.541 -6.641 -0.611 1.00 0.00 H -HETATM 255 H18T OL F 1 -0.485 -7.819 -1.370 1.00 0.00 H +HETATM 206 C12 OL F 1 3.124 -2.648 1.715 1.00 0.00 C +HETATM 207 H2R OL F 1 4.224 -2.875 1.699 1.00 0.00 H +HETATM 208 H2S OL F 1 2.641 -3.491 2.222 1.00 0.00 H +HETATM 209 C13 OL F 1 3.087 -1.504 2.723 1.00 0.00 C +HETATM 210 H3R OL F 1 3.907 -1.553 3.477 1.00 0.00 H +HETATM 211 H3S OL F 1 3.299 -0.500 2.259 1.00 0.00 H +HETATM 212 C14 OL F 1 1.797 -1.473 3.461 1.00 0.00 C +HETATM 213 H4R OL F 1 0.926 -1.801 2.807 1.00 0.00 H +HETATM 214 H4S OL F 1 1.744 -2.352 4.148 1.00 0.00 H +HETATM 215 C15 OL F 1 1.550 -0.235 4.248 1.00 0.00 C +HETATM 216 H5R OL F 1 2.501 -0.006 4.706 1.00 0.00 H +HETATM 217 H5S OL F 1 0.798 -0.357 5.009 1.00 0.00 H +HETATM 218 C16 OL F 1 1.000 0.951 3.426 1.00 0.00 C +HETATM 219 H6R OL F 1 1.715 1.174 2.632 1.00 0.00 H +HETATM 220 H6S OL F 1 0.169 0.617 2.834 1.00 0.00 H +HETATM 221 C17 OL F 1 0.819 2.294 4.182 1.00 0.00 C +HETATM 222 H7R OL F 1 0.447 3.037 3.502 1.00 0.00 H +HETATM 223 H7S OL F 1 -0.011 2.027 4.887 1.00 0.00 H +HETATM 224 C18 OL F 1 2.008 2.854 4.972 1.00 0.00 C +HETATM 225 H8R OL F 1 2.345 2.235 5.794 1.00 0.00 H +HETATM 226 H8S OL F 1 1.679 3.831 5.466 1.00 0.00 H +HETATM 227 C19 OL F 1 3.125 3.083 4.001 1.00 0.00 C +HETATM 228 H9R OL F 1 3.785 2.204 3.946 1.00 0.00 H +HETATM 229 C110 OL F 1 3.519 4.235 3.527 1.00 0.00 C +HETATM 230 H10R OL F 1 2.985 5.117 3.800 1.00 0.00 H +HETATM 231 C111 OL F 1 4.705 4.580 2.697 1.00 0.00 C +HETATM 232 H11R OL F 1 4.331 4.946 1.706 1.00 0.00 H +HETATM 233 H11S OL F 1 5.060 5.511 3.099 1.00 0.00 H +HETATM 234 C112 OL F 1 5.799 3.441 2.614 1.00 0.00 C +HETATM 235 H12R OL F 1 6.711 3.990 2.285 1.00 0.00 H +HETATM 236 H12S OL F 1 5.936 2.915 3.570 1.00 0.00 H +HETATM 237 C113 OL F 1 5.576 2.292 1.675 1.00 0.00 C +HETATM 238 H13R OL F 1 6.502 1.643 1.599 1.00 0.00 H +HETATM 239 H13S OL F 1 4.878 1.623 2.133 1.00 0.00 H +HETATM 240 C114 OL F 1 5.319 2.488 0.198 1.00 0.00 C +HETATM 241 H14R OL F 1 4.298 2.208 -0.163 1.00 0.00 H +HETATM 242 H14S OL F 1 5.229 3.580 0.051 1.00 0.00 H +HETATM 243 C115 OL F 1 6.327 1.871 -0.726 1.00 0.00 C +HETATM 244 H15R OL F 1 6.283 2.452 -1.584 1.00 0.00 H +HETATM 245 H15S OL F 1 7.302 2.155 -0.261 1.00 0.00 H +HETATM 246 C116 OL F 1 6.124 0.357 -1.093 1.00 0.00 C +HETATM 247 H16R OL F 1 5.254 0.288 -1.747 1.00 0.00 H +HETATM 248 H16S OL F 1 7.008 0.146 -1.652 1.00 0.00 H +HETATM 249 C117 OL F 1 6.132 -0.687 0.056 1.00 0.00 C +HETATM 250 H17R OL F 1 7.070 -0.527 0.617 1.00 0.00 H +HETATM 251 H17S OL F 1 5.293 -0.410 0.712 1.00 0.00 H +HETATM 252 C118 OL F 1 6.193 -2.114 -0.447 1.00 0.00 C +HETATM 253 H18R OL F 1 6.115 -2.829 0.340 1.00 0.00 H +HETATM 254 H18S OL F 1 7.013 -2.551 -0.974 1.00 0.00 H +HETATM 255 H18T OL F 1 5.339 -2.203 -1.140 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 4 -HETATM 1 H14T MY A 1 -5.606 3.342 -5.189 1.00 0.00 H -HETATM 2 C114 MY A 1 -5.494 2.749 -4.297 1.00 0.00 C -HETATM 3 H14R MY A 1 -5.834 1.770 -4.475 1.00 0.00 H -HETATM 4 H14S MY A 1 -6.137 3.169 -3.518 1.00 0.00 H -HETATM 5 C113 MY A 1 -4.068 2.741 -3.822 1.00 0.00 C -HETATM 6 H13R MY A 1 -3.866 3.708 -3.448 1.00 0.00 H -HETATM 7 H13S MY A 1 -3.433 2.640 -4.722 1.00 0.00 H -HETATM 8 C112 MY A 1 -3.510 1.705 -2.841 1.00 0.00 C -HETATM 9 H12R MY A 1 -2.547 1.930 -2.459 1.00 0.00 H -HETATM 10 H12S MY A 1 -4.141 1.561 -1.911 1.00 0.00 H -HETATM 11 C111 MY A 1 -3.420 0.316 -3.543 1.00 0.00 C -HETATM 12 H11R MY A 1 -2.669 0.424 -4.391 1.00 0.00 H -HETATM 13 H11S MY A 1 -4.401 0.169 -3.916 1.00 0.00 H -HETATM 14 C110 MY A 1 -2.845 -0.793 -2.563 1.00 0.00 C -HETATM 15 H10R MY A 1 -1.856 -0.580 -2.135 1.00 0.00 H -HETATM 16 H10S MY A 1 -3.488 -0.772 -1.682 1.00 0.00 H -HETATM 17 C19 MY A 1 -2.900 -2.179 -3.032 1.00 0.00 C -HETATM 18 H9R MY A 1 -2.790 -2.782 -2.128 1.00 0.00 H -HETATM 19 H9S MY A 1 -2.095 -2.374 -3.682 1.00 0.00 H -HETATM 20 C18 MY A 1 -4.191 -2.482 -3.677 1.00 0.00 C -HETATM 21 H8R MY A 1 -4.114 -2.488 -4.775 1.00 0.00 H -HETATM 22 H8S MY A 1 -4.938 -1.724 -3.572 1.00 0.00 H -HETATM 23 C17 MY A 1 -4.689 -3.870 -3.370 1.00 0.00 C -HETATM 24 H7R MY A 1 -5.674 -4.065 -3.931 1.00 0.00 H -HETATM 25 H7S MY A 1 -3.902 -4.568 -3.711 1.00 0.00 H -HETATM 26 C16 MY A 1 -4.838 -4.200 -1.858 1.00 0.00 C -HETATM 27 H6R MY A 1 -3.863 -4.400 -1.473 1.00 0.00 H -HETATM 28 H6S MY A 1 -5.437 -5.103 -1.787 1.00 0.00 H -HETATM 29 C15 MY A 1 -5.374 -3.113 -0.887 1.00 0.00 C -HETATM 30 H5R MY A 1 -4.565 -2.570 -0.495 1.00 0.00 H -HETATM 31 H5S MY A 1 -5.710 -3.632 0.043 1.00 0.00 H -HETATM 32 C14 MY A 1 -6.544 -2.322 -1.345 1.00 0.00 C -HETATM 33 H4R MY A 1 -7.437 -2.885 -1.131 1.00 0.00 H -HETATM 34 H4S MY A 1 -6.620 -2.288 -2.436 1.00 0.00 H -HETATM 35 C13 MY A 1 -6.496 -0.976 -0.683 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.500 -0.562 -0.704 1.00 0.00 H -HETATM 37 H3S MY A 1 -6.719 -1.113 0.430 1.00 0.00 H -HETATM 38 C12 MY A 1 -7.514 0.003 -1.323 1.00 0.00 C -HETATM 39 H2R MY A 1 -7.375 0.281 -2.413 1.00 0.00 H -HETATM 40 H2S MY A 1 -8.482 -0.463 -1.211 1.00 0.00 H +HETATM 1 H14T MY A 1 -1.793 1.674 0.632 1.00 0.00 H +HETATM 2 C114 MY A 1 -1.961 0.879 -0.087 1.00 0.00 C +HETATM 3 H14R MY A 1 -1.582 1.238 -1.050 1.00 0.00 H +HETATM 4 H14S MY A 1 -3.048 0.906 -0.175 1.00 0.00 H +HETATM 5 C113 MY A 1 -1.308 -0.404 0.351 1.00 0.00 C +HETATM 6 H13R MY A 1 -1.576 -0.582 1.409 1.00 0.00 H +HETATM 7 H13S MY A 1 -0.312 -0.297 0.430 1.00 0.00 H +HETATM 8 C112 MY A 1 -1.700 -1.600 -0.507 1.00 0.00 C +HETATM 9 H12R MY A 1 -1.298 -1.445 -1.534 1.00 0.00 H +HETATM 10 H12S MY A 1 -2.787 -1.653 -0.697 1.00 0.00 H +HETATM 11 C111 MY A 1 -1.333 -2.885 0.124 1.00 0.00 C +HETATM 12 H11R MY A 1 -0.897 -2.643 1.064 1.00 0.00 H +HETATM 13 H11S MY A 1 -0.430 -3.271 -0.368 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.427 -4.045 0.308 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.802 -4.923 0.567 1.00 0.00 H +HETATM 16 H10S MY A 1 -2.923 -4.318 -0.557 1.00 0.00 H +HETATM 17 C19 MY A 1 -3.344 -3.869 1.478 1.00 0.00 C +HETATM 18 H9R MY A 1 -4.105 -3.270 1.048 1.00 0.00 H +HETATM 19 H9S MY A 1 -2.818 -3.226 2.152 1.00 0.00 H +HETATM 20 C18 MY A 1 -3.922 -5.136 2.054 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.285 -5.441 2.904 1.00 0.00 H +HETATM 22 H8S MY A 1 -3.706 -5.935 1.350 1.00 0.00 H +HETATM 23 C17 MY A 1 -5.385 -4.897 2.357 1.00 0.00 C +HETATM 24 H7R MY A 1 -6.006 -4.610 1.419 1.00 0.00 H +HETATM 25 H7S MY A 1 -5.917 -5.834 2.698 1.00 0.00 H +HETATM 26 C16 MY A 1 -5.556 -3.886 3.446 1.00 0.00 C +HETATM 27 H6R MY A 1 -4.833 -3.117 3.461 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.419 -4.385 4.419 1.00 0.00 H +HETATM 29 C15 MY A 1 -6.961 -3.342 3.273 1.00 0.00 C +HETATM 30 H5R MY A 1 -7.042 -2.750 2.391 1.00 0.00 H +HETATM 31 H5S MY A 1 -7.729 -4.141 3.209 1.00 0.00 H +HETATM 32 C14 MY A 1 -7.416 -2.382 4.380 1.00 0.00 C +HETATM 33 H4R MY A 1 -8.469 -2.657 4.633 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.914 -2.622 5.340 1.00 0.00 H +HETATM 35 C13 MY A 1 -7.269 -0.883 4.033 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.305 -0.849 3.653 1.00 0.00 H +HETATM 37 H3S MY A 1 -7.921 -0.586 3.213 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.166 0.072 5.188 1.00 0.00 C +HETATM 39 H2R MY A 1 -8.143 0.036 5.789 1.00 0.00 H +HETATM 40 H2S MY A 1 -6.385 -0.226 5.896 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -7.466 1.267 -0.513 1.00 0.00 C -HETATM 43 O12 PGR B 1 -8.482 1.771 -0.075 1.00 0.00 O -HETATM 44 O11 PGR B 1 -6.218 1.789 -0.409 1.00 0.00 O -HETATM 45 C1 PGR B 1 -5.961 2.911 0.517 1.00 0.00 C -HETATM 46 HR PGR B 1 -6.202 2.375 1.500 1.00 0.00 H -HETATM 47 HS PGR B 1 -6.640 3.697 0.181 1.00 0.00 H -HETATM 48 C2 PGR B 1 -4.461 3.185 0.369 1.00 0.00 C -HETATM 49 HX PGR B 1 -4.222 3.271 -0.706 1.00 0.00 H -HETATM 50 C3 PGR B 1 -3.658 2.043 0.929 1.00 0.00 C -HETATM 51 HA PGR B 1 -2.609 2.420 1.039 1.00 0.00 H -HETATM 52 HB PGR B 1 -3.533 1.248 0.194 1.00 0.00 H -HETATM 53 O31 PGR B 1 -4.175 1.492 2.184 1.00 0.00 O -HETATM 54 P31 PGR B 1 -4.766 0.095 2.481 1.00 0.00 P -HETATM 55 O32 PGR B 1 -4.121 -0.269 3.893 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.895 -0.092 5.055 1.00 0.00 C -HETATM 57 H1A PGR B 1 -5.913 -0.406 4.909 1.00 0.00 H -HETATM 58 H1B PGR B 1 -4.812 0.987 5.165 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.350 -0.788 6.306 1.00 0.00 C -HETATM 60 H2A PGR B 1 -5.167 -0.712 7.079 1.00 0.00 H -HETATM 61 O35 PGR B 1 -3.173 -0.176 6.718 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.622 -0.422 5.900 1.00 0.00 H -HETATM 63 C33 PGR B 1 -3.960 -2.246 6.116 1.00 0.00 C -HETATM 64 H3A PGR B 1 -3.601 -2.691 7.092 1.00 0.00 H -HETATM 65 H3B PGR B 1 -4.812 -2.734 5.698 1.00 0.00 H -HETATM 66 O33 PGR B 1 -4.141 -0.819 1.483 1.00 0.00 O -HETATM 67 O34 PGR B 1 -6.209 0.231 2.530 1.00 0.00 O -HETATM 68 O21 PGR B 1 -4.210 4.424 1.113 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.084 5.073 0.683 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.835 5.059 -0.500 1.00 0.00 O -HETATM 71 O36 PGR B 1 -2.947 -2.291 5.174 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -3.113 -1.778 4.297 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.073 1.567 4.794 1.00 0.00 C +HETATM 43 O12 PGR B 1 -7.852 2.433 5.198 1.00 0.00 O +HETATM 44 O11 PGR B 1 -5.965 1.794 4.039 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.352 3.147 4.012 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.036 3.744 3.469 1.00 0.00 H +HETATM 47 HS PGR B 1 -5.281 3.578 5.008 1.00 0.00 H +HETATM 48 C2 PGR B 1 -3.928 3.114 3.349 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.050 2.793 2.352 1.00 0.00 H +HETATM 50 C3 PGR B 1 -2.832 2.396 4.126 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.337 3.048 4.824 1.00 0.00 H +HETATM 52 HB PGR B 1 -2.175 2.121 3.285 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.195 1.240 4.899 1.00 0.00 O +HETATM 54 P31 PGR B 1 -3.483 -0.169 4.188 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.214 0.252 2.796 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.511 -0.689 1.785 1.00 0.00 C +HETATM 57 H1A PGR B 1 -3.643 -1.173 1.370 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.050 -1.528 2.222 1.00 0.00 H +HETATM 59 C32 PGR B 1 -5.364 0.143 0.735 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.850 0.972 0.235 1.00 0.00 H +HETATM 61 O35 PGR B 1 -6.353 0.777 1.502 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -6.043 0.938 2.408 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.010 -0.888 -0.227 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.761 -1.491 0.364 1.00 0.00 H +HETATM 65 H3B PGR B 1 -5.255 -1.620 -0.667 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.401 -0.952 4.910 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.276 -0.894 3.759 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.514 4.503 3.309 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.911 5.013 2.188 1.00 0.00 C +HETATM 70 O22 PGR B 1 -3.004 4.528 1.069 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.681 -0.093 -1.253 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -7.294 0.457 -0.597 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -3.076 -5.920 3.519 1.00 0.00 C -HETATM 75 H16R PA C 1 -4.026 -6.420 3.564 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.961 -5.419 4.518 1.00 0.00 H -HETATM 77 H16T PA C 1 -2.296 -6.737 3.576 1.00 0.00 H -HETATM 78 C115 PA C 1 -3.030 -5.035 2.238 1.00 0.00 C -HETATM 79 H15R PA C 1 -3.924 -4.403 2.262 1.00 0.00 H -HETATM 80 H15S PA C 1 -3.146 -5.743 1.376 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.773 -4.181 2.003 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.753 -3.468 2.864 1.00 0.00 H -HETATM 83 H14S PA C 1 -0.840 -4.755 2.026 1.00 0.00 H -HETATM 84 C113 PA C 1 -1.905 -3.359 0.726 1.00 0.00 C -HETATM 85 H13R PA C 1 -2.345 -3.847 -0.142 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.793 -2.721 0.915 1.00 0.00 H -HETATM 87 C112 PA C 1 -0.837 -2.402 0.335 1.00 0.00 C -HETATM 88 H12R PA C 1 -0.895 -2.295 -0.726 1.00 0.00 H -HETATM 89 H12S PA C 1 0.129 -2.760 0.534 1.00 0.00 H -HETATM 90 C111 PA C 1 -0.953 -1.054 0.900 1.00 0.00 C -HETATM 91 H11R PA C 1 -1.855 -0.595 0.520 1.00 0.00 H -HETATM 92 H11S PA C 1 -0.184 -0.427 0.464 1.00 0.00 H -HETATM 93 C110 PA C 1 -0.772 -0.942 2.362 1.00 0.00 C -HETATM 94 H10R PA C 1 -1.658 -1.304 2.925 1.00 0.00 H -HETATM 95 H10S PA C 1 0.004 -1.656 2.689 1.00 0.00 H -HETATM 96 C19 PA C 1 -0.641 0.449 2.907 1.00 0.00 C -HETATM 97 H9R PA C 1 -1.559 0.939 2.542 1.00 0.00 H -HETATM 98 H9S PA C 1 0.211 0.969 2.495 1.00 0.00 H -HETATM 99 C18 PA C 1 -0.482 0.480 4.409 1.00 0.00 C -HETATM 100 H8R PA C 1 -0.959 -0.372 5.014 1.00 0.00 H -HETATM 101 H8S PA C 1 0.565 0.155 4.504 1.00 0.00 H -HETATM 102 C17 PA C 1 -0.729 1.767 5.111 1.00 0.00 C -HETATM 103 H7R PA C 1 -0.799 1.621 6.250 1.00 0.00 H -HETATM 104 H7S PA C 1 -1.742 2.198 4.859 1.00 0.00 H -HETATM 105 C16 PA C 1 0.265 2.884 4.702 1.00 0.00 C -HETATM 106 H6R PA C 1 1.207 2.669 5.243 1.00 0.00 H -HETATM 107 H6S PA C 1 0.526 2.830 3.662 1.00 0.00 H -HETATM 108 C15 PA C 1 -0.410 4.228 5.049 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.249 4.076 5.748 1.00 0.00 H -HETATM 110 H5S PA C 1 0.328 4.841 5.501 1.00 0.00 H -HETATM 111 C14 PA C 1 -0.857 5.079 3.920 1.00 0.00 C -HETATM 112 H4R PA C 1 -0.101 5.468 3.304 1.00 0.00 H -HETATM 113 H4S PA C 1 -1.294 5.993 4.285 1.00 0.00 H -HETATM 114 C13 PA C 1 -1.876 4.634 2.871 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.761 4.174 3.345 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.430 3.732 2.380 1.00 0.00 H -HETATM 117 C12 PA C 1 -2.260 5.672 1.771 1.00 0.00 C -HETATM 118 H2R PA C 1 -2.947 6.313 2.261 1.00 0.00 H -HETATM 119 H2S PA C 1 -1.443 6.192 1.367 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.745 -1.834 -4.315 1.00 0.00 C +HETATM 75 H16R PA C 1 -2.707 -1.912 -4.607 1.00 0.00 H +HETATM 76 H16S PA C 1 -4.190 -2.561 -5.018 1.00 0.00 H +HETATM 77 H16T PA C 1 -3.911 -2.121 -3.268 1.00 0.00 H +HETATM 78 C115 PA C 1 -4.208 -0.365 -4.598 1.00 0.00 C +HETATM 79 H15R PA C 1 -5.327 -0.384 -4.460 1.00 0.00 H +HETATM 80 H15S PA C 1 -4.020 -0.139 -5.660 1.00 0.00 H +HETATM 81 C114 PA C 1 -3.512 0.636 -3.626 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.913 0.017 -2.968 1.00 0.00 H +HETATM 83 H14S PA C 1 -4.294 1.163 -3.020 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.499 1.622 -4.379 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.131 2.182 -5.140 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.285 2.509 -3.749 1.00 0.00 H +HETATM 87 C112 PA C 1 -1.300 1.002 -5.056 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.920 1.902 -5.629 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.586 0.354 -5.873 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.271 0.330 -4.152 1.00 0.00 C +HETATM 91 H11R PA C 1 0.407 -0.174 -4.825 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.859 -0.340 -3.517 1.00 0.00 H +HETATM 93 C110 PA C 1 0.506 1.306 -3.237 1.00 0.00 C +HETATM 94 H10R PA C 1 1.365 1.811 -3.786 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.090 2.222 -2.958 1.00 0.00 H +HETATM 96 C19 PA C 1 1.161 0.724 -1.931 1.00 0.00 C +HETATM 97 H9R PA C 1 1.933 0.013 -2.359 1.00 0.00 H +HETATM 98 H9S PA C 1 0.429 0.033 -1.414 1.00 0.00 H +HETATM 99 C18 PA C 1 1.775 1.640 -0.837 1.00 0.00 C +HETATM 100 H8R PA C 1 2.821 1.798 -0.976 1.00 0.00 H +HETATM 101 H8S PA C 1 1.671 1.061 0.158 1.00 0.00 H +HETATM 102 C17 PA C 1 1.224 3.000 -0.591 1.00 0.00 C +HETATM 103 H7R PA C 1 0.218 2.907 -0.302 1.00 0.00 H +HETATM 104 H7S PA C 1 1.318 3.533 -1.467 1.00 0.00 H +HETATM 105 C16 PA C 1 1.995 3.901 0.392 1.00 0.00 C +HETATM 106 H6R PA C 1 2.835 4.323 -0.197 1.00 0.00 H +HETATM 107 H6S PA C 1 2.307 3.426 1.276 1.00 0.00 H +HETATM 108 C15 PA C 1 1.148 5.180 0.659 1.00 0.00 C +HETATM 109 H5R PA C 1 0.689 5.512 -0.316 1.00 0.00 H +HETATM 110 H5S PA C 1 1.837 6.041 0.888 1.00 0.00 H +HETATM 111 C14 PA C 1 0.108 5.068 1.730 1.00 0.00 C +HETATM 112 H4R PA C 1 0.643 5.080 2.696 1.00 0.00 H +HETATM 113 H4S PA C 1 -0.514 4.135 1.620 1.00 0.00 H +HETATM 114 C13 PA C 1 -0.781 6.279 1.658 1.00 0.00 C +HETATM 115 H3R PA C 1 -1.000 6.566 0.547 1.00 0.00 H +HETATM 116 H3S PA C 1 -0.173 7.195 2.038 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.014 6.153 2.541 1.00 0.00 C +HETATM 118 H2R PA C 1 -1.756 5.984 3.580 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.532 7.113 2.666 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 1.764 -6.944 3.294 1.00 0.00 C -HETATM 122 H18R ST D 1 1.092 -6.834 2.439 1.00 0.00 H -HETATM 123 H18S ST D 1 1.213 -6.913 4.283 1.00 0.00 H -HETATM 124 H18T ST D 1 2.179 -7.973 3.365 1.00 0.00 H -HETATM 125 C117 ST D 1 2.768 -5.914 3.340 1.00 0.00 C -HETATM 126 H17R ST D 1 3.476 -6.116 2.513 1.00 0.00 H -HETATM 127 H17S ST D 1 3.381 -6.029 4.220 1.00 0.00 H -HETATM 128 C116 ST D 1 2.214 -4.490 3.237 1.00 0.00 C -HETATM 129 H16R ST D 1 1.596 -4.212 4.110 1.00 0.00 H -HETATM 130 H16S ST D 1 1.545 -4.435 2.376 1.00 0.00 H -HETATM 131 C115 ST D 1 3.286 -3.412 3.013 1.00 0.00 C -HETATM 132 H15R ST D 1 3.949 -3.547 3.808 1.00 0.00 H -HETATM 133 H15S ST D 1 3.872 -3.753 2.161 1.00 0.00 H -HETATM 134 C114 ST D 1 2.764 -2.001 2.769 1.00 0.00 C -HETATM 135 H14R ST D 1 2.343 -1.656 3.658 1.00 0.00 H -HETATM 136 H14S ST D 1 2.014 -2.029 1.953 1.00 0.00 H -HETATM 137 C113 ST D 1 3.818 -0.984 2.227 1.00 0.00 C -HETATM 138 H13R ST D 1 4.603 -1.373 1.592 1.00 0.00 H -HETATM 139 H13S ST D 1 4.281 -0.490 3.007 1.00 0.00 H -HETATM 140 C112 ST D 1 3.243 0.038 1.295 1.00 0.00 C -HETATM 141 H12R ST D 1 4.004 0.756 1.079 1.00 0.00 H -HETATM 142 H12S ST D 1 2.623 0.736 1.847 1.00 0.00 H -HETATM 143 C111 ST D 1 2.476 -0.445 0.016 1.00 0.00 C -HETATM 144 H11R ST D 1 1.583 -1.017 0.256 1.00 0.00 H -HETATM 145 H11S ST D 1 3.049 -1.163 -0.540 1.00 0.00 H -HETATM 146 C110 ST D 1 2.075 0.693 -0.742 1.00 0.00 C -HETATM 147 H10R ST D 1 1.603 1.473 -0.151 1.00 0.00 H -HETATM 148 H10S ST D 1 2.937 1.193 -1.136 1.00 0.00 H -HETATM 149 C19 ST D 1 1.050 0.466 -1.862 1.00 0.00 C -HETATM 150 H9R ST D 1 0.832 1.407 -2.253 1.00 0.00 H -HETATM 151 H9S ST D 1 0.135 0.310 -1.348 1.00 0.00 H -HETATM 152 C18 ST D 1 1.305 -0.676 -2.909 1.00 0.00 C -HETATM 153 H8R ST D 1 0.498 -0.656 -3.647 1.00 0.00 H -HETATM 154 H8S ST D 1 1.270 -1.594 -2.377 1.00 0.00 H -HETATM 155 C17 ST D 1 2.635 -0.590 -3.649 1.00 0.00 C -HETATM 156 H7R ST D 1 3.358 -0.869 -2.864 1.00 0.00 H -HETATM 157 H7S ST D 1 2.695 -1.357 -4.363 1.00 0.00 H -HETATM 158 C16 ST D 1 3.011 0.738 -4.249 1.00 0.00 C -HETATM 159 H6R ST D 1 3.331 1.359 -3.430 1.00 0.00 H -HETATM 160 H6S ST D 1 3.958 0.728 -4.766 1.00 0.00 H -HETATM 161 C15 ST D 1 2.035 1.580 -4.959 1.00 0.00 C -HETATM 162 H5R ST D 1 1.315 1.952 -4.233 1.00 0.00 H -HETATM 163 H5S ST D 1 2.454 2.437 -5.477 1.00 0.00 H -HETATM 164 C14 ST D 1 1.147 0.953 -6.050 1.00 0.00 C -HETATM 165 H4R ST D 1 1.812 0.803 -6.902 1.00 0.00 H -HETATM 166 H4S ST D 1 0.586 -0.001 -5.756 1.00 0.00 H -HETATM 167 C13 ST D 1 0.211 1.968 -6.589 1.00 0.00 C -HETATM 168 H3R ST D 1 0.844 2.833 -6.611 1.00 0.00 H -HETATM 169 H3S ST D 1 -0.113 1.722 -7.573 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.991 2.200 -5.716 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.966 1.632 -4.779 1.00 0.00 H -HETATM 172 H2S ST D 1 -1.846 1.741 -6.160 1.00 0.00 H +HETATM 121 C118 ST D 1 -1.777 6.290 -4.440 1.00 0.00 C +HETATM 122 H18R ST D 1 -1.495 6.986 -5.288 1.00 0.00 H +HETATM 123 H18S ST D 1 -1.888 5.278 -4.819 1.00 0.00 H +HETATM 124 H18T ST D 1 -2.736 6.693 -4.025 1.00 0.00 H +HETATM 125 C117 ST D 1 -0.547 6.339 -3.515 1.00 0.00 C +HETATM 126 H17R ST D 1 -0.890 5.770 -2.618 1.00 0.00 H +HETATM 127 H17S ST D 1 -0.218 7.298 -3.195 1.00 0.00 H +HETATM 128 C116 ST D 1 0.643 5.611 -4.095 1.00 0.00 C +HETATM 129 H16R ST D 1 0.863 6.020 -5.088 1.00 0.00 H +HETATM 130 H16S ST D 1 0.443 4.561 -4.221 1.00 0.00 H +HETATM 131 C115 ST D 1 1.946 5.860 -3.251 1.00 0.00 C +HETATM 132 H15R ST D 1 1.934 5.268 -2.315 1.00 0.00 H +HETATM 133 H15S ST D 1 2.037 6.890 -2.950 1.00 0.00 H +HETATM 134 C114 ST D 1 3.222 5.478 -3.995 1.00 0.00 C +HETATM 135 H14R ST D 1 4.083 5.500 -3.323 1.00 0.00 H +HETATM 136 H14S ST D 1 3.364 6.184 -4.831 1.00 0.00 H +HETATM 137 C113 ST D 1 3.245 3.972 -4.375 1.00 0.00 C +HETATM 138 H13R ST D 1 2.579 3.682 -5.176 1.00 0.00 H +HETATM 139 H13S ST D 1 2.842 3.489 -3.467 1.00 0.00 H +HETATM 140 C112 ST D 1 4.625 3.439 -4.651 1.00 0.00 C +HETATM 141 H12R ST D 1 5.236 3.470 -3.725 1.00 0.00 H +HETATM 142 H12S ST D 1 4.969 4.154 -5.462 1.00 0.00 H +HETATM 143 C111 ST D 1 4.699 2.050 -5.314 1.00 0.00 C +HETATM 144 H11R ST D 1 5.768 2.033 -5.738 1.00 0.00 H +HETATM 145 H11S ST D 1 3.917 1.999 -6.056 1.00 0.00 H +HETATM 146 C110 ST D 1 4.611 0.953 -4.309 1.00 0.00 C +HETATM 147 H10R ST D 1 3.743 1.016 -3.637 1.00 0.00 H +HETATM 148 H10S ST D 1 5.445 1.027 -3.677 1.00 0.00 H +HETATM 149 C19 ST D 1 4.710 -0.363 -5.080 1.00 0.00 C +HETATM 150 H9R ST D 1 5.604 -0.334 -5.716 1.00 0.00 H +HETATM 151 H9S ST D 1 3.795 -0.455 -5.725 1.00 0.00 H +HETATM 152 C18 ST D 1 4.843 -1.631 -4.196 1.00 0.00 C +HETATM 153 H8R ST D 1 5.790 -1.689 -3.624 1.00 0.00 H +HETATM 154 H8S ST D 1 4.814 -2.527 -4.817 1.00 0.00 H +HETATM 155 C17 ST D 1 3.711 -1.977 -3.213 1.00 0.00 C +HETATM 156 H7R ST D 1 3.817 -2.822 -2.553 1.00 0.00 H +HETATM 157 H7S ST D 1 3.673 -1.147 -2.528 1.00 0.00 H +HETATM 158 C16 ST D 1 2.257 -1.995 -3.885 1.00 0.00 C +HETATM 159 H6R ST D 1 2.229 -0.992 -4.306 1.00 0.00 H +HETATM 160 H6S ST D 1 1.503 -1.948 -3.176 1.00 0.00 H +HETATM 161 C15 ST D 1 1.922 -3.126 -4.887 1.00 0.00 C +HETATM 162 H5R ST D 1 2.083 -4.121 -4.390 1.00 0.00 H +HETATM 163 H5S ST D 1 2.667 -2.955 -5.731 1.00 0.00 H +HETATM 164 C14 ST D 1 0.487 -3.216 -5.485 1.00 0.00 C +HETATM 165 H4R ST D 1 -0.166 -2.288 -5.557 1.00 0.00 H +HETATM 166 H4S ST D 1 0.721 -3.439 -6.473 1.00 0.00 H +HETATM 167 C13 ST D 1 -0.269 -4.403 -4.828 1.00 0.00 C +HETATM 168 H3R ST D 1 -1.148 -4.654 -5.473 1.00 0.00 H +HETATM 169 H3S ST D 1 0.276 -5.280 -4.932 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.611 -4.214 -3.336 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.283 -3.312 -2.974 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.706 -4.155 -3.247 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 -1.171 3.674 -5.339 1.00 0.00 C -HETATM 175 O12 PGR E 1 -1.577 4.510 -6.091 1.00 0.00 O -HETATM 176 O11 PGR E 1 -0.804 3.856 -4.045 1.00 0.00 O -HETATM 177 C1 PGR E 1 -0.862 5.220 -3.492 1.00 0.00 C -HETATM 178 HR PGR E 1 -0.510 5.954 -4.276 1.00 0.00 H -HETATM 179 HS PGR E 1 -1.921 5.434 -3.160 1.00 0.00 H -HETATM 180 C2 PGR E 1 0.081 5.407 -2.226 1.00 0.00 C -HETATM 181 HX PGR E 1 -0.350 6.160 -1.533 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.366 4.081 -1.542 1.00 0.00 C -HETATM 183 HA PGR E 1 1.229 3.617 -1.957 1.00 0.00 H -HETATM 184 HB PGR E 1 -0.461 3.406 -1.645 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.460 4.265 -0.123 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.712 4.872 0.601 1.00 0.00 P -HETATM 187 O32 PGR E 1 1.874 4.111 2.009 1.00 0.00 O -HETATM 188 C31 PGR E 1 2.957 3.297 2.237 1.00 0.00 C -HETATM 189 H1A PGR E 1 3.310 2.782 1.304 1.00 0.00 H -HETATM 190 H1B PGR E 1 2.663 2.455 2.872 1.00 0.00 H -HETATM 191 C32 PGR E 1 4.153 3.981 2.991 1.00 0.00 C -HETATM 192 H2A PGR E 1 4.969 3.289 3.099 1.00 0.00 H -HETATM 193 O35 PGR E 1 3.641 4.315 4.276 1.00 0.00 O -HETATM 194 HO5A PGR E 1 3.079 5.049 3.965 1.00 0.00 H -HETATM 195 C33 PGR E 1 4.533 5.289 2.361 1.00 0.00 C -HETATM 196 H3A PGR E 1 5.581 5.552 2.759 1.00 0.00 H -HETATM 197 H3B PGR E 1 4.660 5.332 1.254 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.442 6.281 0.974 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.859 4.626 -0.269 1.00 0.00 O -HETATM 200 O21 PGR E 1 1.299 6.063 -2.706 1.00 0.00 O -HETATM 201 C21 PGR E 1 2.155 5.456 -3.581 1.00 0.00 C -HETATM 202 O22 PGR E 1 1.813 5.079 -4.689 1.00 0.00 O -HETATM 203 O36 PGR E 1 3.536 6.275 2.711 1.00 0.00 O -HETATM 204 HO6A PGR E 1 2.714 6.143 2.072 1.00 0.00 H +HETATM 174 C11 PGR E 1 0.049 -5.219 -2.440 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.549 -6.087 -1.856 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.389 -5.038 -2.324 1.00 0.00 O +HETATM 177 C1 PGR E 1 2.067 -5.688 -1.247 1.00 0.00 C +HETATM 178 HR PGR E 1 1.601 -6.611 -0.940 1.00 0.00 H +HETATM 179 HS PGR E 1 3.104 -5.941 -1.519 1.00 0.00 H +HETATM 180 C2 PGR E 1 2.311 -4.729 -0.028 1.00 0.00 C +HETATM 181 HX PGR E 1 3.205 -5.054 0.451 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.103 -4.941 0.926 1.00 0.00 C +HETATM 183 HA PGR E 1 0.194 -5.229 0.311 1.00 0.00 H +HETATM 184 HB PGR E 1 0.806 -4.101 1.508 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.269 -6.197 1.627 1.00 0.00 O +HETATM 186 P31 PGR E 1 2.114 -6.256 3.017 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.336 -5.148 3.885 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.196 -5.518 4.647 1.00 0.00 C +HETATM 189 H1A PGR E 1 0.471 -6.334 5.307 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.622 -5.934 4.000 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.403 -4.414 5.512 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.375 -4.143 6.117 1.00 0.00 H +HETATM 193 O35 PGR E 1 -1.567 -4.778 6.260 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -2.309 -4.566 5.674 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.858 -3.255 4.675 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.785 -2.207 5.089 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.277 -3.279 3.794 1.00 0.00 H +HETATM 198 O33 PGR E 1 3.452 -5.829 2.592 1.00 0.00 O +HETATM 199 O34 PGR E 1 1.936 -7.572 3.601 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.287 -3.384 -0.452 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.577 -2.331 0.398 1.00 0.00 C +HETATM 202 O22 PGR E 1 2.506 -1.163 0.034 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.218 -3.484 4.349 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.534 -2.579 3.998 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 3.585 5.636 -3.100 1.00 0.00 C -HETATM 207 H2R OL F 1 4.119 6.359 -3.675 1.00 0.00 H -HETATM 208 H2S OL F 1 3.463 6.008 -2.053 1.00 0.00 H -HETATM 209 C13 OL F 1 4.389 4.345 -2.958 1.00 0.00 C -HETATM 210 H3R OL F 1 3.863 3.528 -2.494 1.00 0.00 H -HETATM 211 H3S OL F 1 4.564 4.057 -3.997 1.00 0.00 H -HETATM 212 C14 OL F 1 5.721 4.501 -2.320 1.00 0.00 C -HETATM 213 H4R OL F 1 6.243 5.369 -2.750 1.00 0.00 H -HETATM 214 H4S OL F 1 5.604 4.712 -1.275 1.00 0.00 H -HETATM 215 C15 OL F 1 6.636 3.285 -2.401 1.00 0.00 C -HETATM 216 H5R OL F 1 7.696 3.507 -2.166 1.00 0.00 H -HETATM 217 H5S OL F 1 6.619 2.959 -3.434 1.00 0.00 H -HETATM 218 C16 OL F 1 6.085 2.190 -1.472 1.00 0.00 C -HETATM 219 H6R OL F 1 6.229 2.497 -0.451 1.00 0.00 H -HETATM 220 H6S OL F 1 4.972 2.024 -1.700 1.00 0.00 H -HETATM 221 C17 OL F 1 6.811 0.828 -1.622 1.00 0.00 C -HETATM 222 H7R OL F 1 6.572 0.325 -2.597 1.00 0.00 H -HETATM 223 H7S OL F 1 7.847 1.154 -1.606 1.00 0.00 H -HETATM 224 C18 OL F 1 6.600 -0.241 -0.557 1.00 0.00 C -HETATM 225 H8R OL F 1 6.987 0.119 0.411 1.00 0.00 H -HETATM 226 H8S OL F 1 5.496 -0.410 -0.430 1.00 0.00 H -HETATM 227 C19 OL F 1 7.424 -1.488 -0.921 1.00 0.00 C -HETATM 228 H9R OL F 1 8.486 -1.381 -1.167 1.00 0.00 H -HETATM 229 C110 OL F 1 6.920 -2.721 -1.010 1.00 0.00 C -HETATM 230 H10R OL F 1 7.589 -3.516 -1.272 1.00 0.00 H -HETATM 231 C111 OL F 1 5.514 -3.181 -0.839 1.00 0.00 C -HETATM 232 H11R OL F 1 5.425 -4.021 -0.157 1.00 0.00 H -HETATM 233 H11S OL F 1 4.819 -2.359 -0.650 1.00 0.00 H -HETATM 234 C112 OL F 1 5.049 -3.920 -2.089 1.00 0.00 C -HETATM 235 H12R OL F 1 5.234 -3.233 -2.935 1.00 0.00 H -HETATM 236 H12S OL F 1 5.565 -4.854 -2.168 1.00 0.00 H -HETATM 237 C113 OL F 1 3.600 -4.325 -2.191 1.00 0.00 C -HETATM 238 H13R OL F 1 2.984 -3.471 -2.213 1.00 0.00 H -HETATM 239 H13S OL F 1 3.312 -4.817 -3.140 1.00 0.00 H -HETATM 240 C114 OL F 1 3.003 -5.120 -1.022 1.00 0.00 C -HETATM 241 H14R OL F 1 3.788 -5.863 -0.843 1.00 0.00 H -HETATM 242 H14S OL F 1 2.913 -4.539 -0.113 1.00 0.00 H -HETATM 243 C115 OL F 1 1.746 -5.811 -1.362 1.00 0.00 C -HETATM 244 H15R OL F 1 1.895 -6.475 -2.158 1.00 0.00 H -HETATM 245 H15S OL F 1 1.581 -6.432 -0.503 1.00 0.00 H -HETATM 246 C116 OL F 1 0.548 -4.906 -1.603 1.00 0.00 C -HETATM 247 H16R OL F 1 0.138 -4.655 -0.680 1.00 0.00 H -HETATM 248 H16S OL F 1 0.844 -4.021 -2.135 1.00 0.00 H -HETATM 249 C117 OL F 1 -0.652 -5.585 -2.312 1.00 0.00 C -HETATM 250 H17R OL F 1 -1.577 -5.056 -2.065 1.00 0.00 H -HETATM 251 H17S OL F 1 -0.510 -5.544 -3.349 1.00 0.00 H -HETATM 252 C118 OL F 1 -1.029 -6.970 -1.827 1.00 0.00 C -HETATM 253 H18R OL F 1 -1.971 -7.339 -2.321 1.00 0.00 H -HETATM 254 H18S OL F 1 -1.221 -6.981 -0.710 1.00 0.00 H -HETATM 255 H18T OL F 1 -0.152 -7.610 -2.083 1.00 0.00 H +HETATM 206 C12 OL F 1 3.324 -2.616 1.730 1.00 0.00 C +HETATM 207 H2R OL F 1 4.370 -2.924 1.394 1.00 0.00 H +HETATM 208 H2S OL F 1 2.865 -3.511 2.226 1.00 0.00 H +HETATM 209 C13 OL F 1 3.244 -1.507 2.754 1.00 0.00 C +HETATM 210 H3R OL F 1 4.022 -1.399 3.498 1.00 0.00 H +HETATM 211 H3S OL F 1 3.320 -0.558 2.262 1.00 0.00 H +HETATM 212 C14 OL F 1 1.944 -1.553 3.499 1.00 0.00 C +HETATM 213 H4R OL F 1 1.106 -1.635 2.776 1.00 0.00 H +HETATM 214 H4S OL F 1 1.927 -2.431 4.162 1.00 0.00 H +HETATM 215 C15 OL F 1 1.607 -0.206 4.210 1.00 0.00 C +HETATM 216 H5R OL F 1 2.478 0.162 4.718 1.00 0.00 H +HETATM 217 H5S OL F 1 0.817 -0.500 4.973 1.00 0.00 H +HETATM 218 C16 OL F 1 1.017 0.798 3.178 1.00 0.00 C +HETATM 219 H6R OL F 1 1.706 1.004 2.426 1.00 0.00 H +HETATM 220 H6S OL F 1 0.197 0.502 2.540 1.00 0.00 H +HETATM 221 C17 OL F 1 0.659 2.192 3.823 1.00 0.00 C +HETATM 222 H7R OL F 1 0.383 2.842 3.047 1.00 0.00 H +HETATM 223 H7S OL F 1 -0.269 2.072 4.506 1.00 0.00 H +HETATM 224 C18 OL F 1 1.789 2.815 4.710 1.00 0.00 C +HETATM 225 H8R OL F 1 1.849 2.311 5.606 1.00 0.00 H +HETATM 226 H8S OL F 1 1.451 3.769 4.988 1.00 0.00 H +HETATM 227 C19 OL F 1 3.084 2.984 3.999 1.00 0.00 C +HETATM 228 H9R OL F 1 3.751 2.092 3.993 1.00 0.00 H +HETATM 229 C110 OL F 1 3.525 4.101 3.523 1.00 0.00 C +HETATM 230 H10R OL F 1 2.793 4.918 3.550 1.00 0.00 H +HETATM 231 C111 OL F 1 4.838 4.325 2.948 1.00 0.00 C +HETATM 232 H11R OL F 1 4.674 4.901 2.027 1.00 0.00 H +HETATM 233 H11S OL F 1 5.114 5.154 3.563 1.00 0.00 H +HETATM 234 C112 OL F 1 5.840 3.115 2.953 1.00 0.00 C +HETATM 235 H12R OL F 1 6.861 3.484 2.886 1.00 0.00 H +HETATM 236 H12S OL F 1 5.863 2.527 3.895 1.00 0.00 H +HETATM 237 C113 OL F 1 5.690 2.111 1.840 1.00 0.00 C +HETATM 238 H13R OL F 1 6.467 1.346 2.053 1.00 0.00 H +HETATM 239 H13S OL F 1 4.783 1.588 2.026 1.00 0.00 H +HETATM 240 C114 OL F 1 5.671 2.670 0.414 1.00 0.00 C +HETATM 241 H14R OL F 1 4.634 3.032 0.214 1.00 0.00 H +HETATM 242 H14S OL F 1 6.042 3.678 0.427 1.00 0.00 H +HETATM 243 C115 OL F 1 6.307 1.887 -0.670 1.00 0.00 C +HETATM 244 H15R OL F 1 6.240 2.422 -1.573 1.00 0.00 H +HETATM 245 H15S OL F 1 7.385 1.934 -0.394 1.00 0.00 H +HETATM 246 C116 OL F 1 5.799 0.454 -0.866 1.00 0.00 C +HETATM 247 H16R OL F 1 4.683 0.434 -0.834 1.00 0.00 H +HETATM 248 H16S OL F 1 6.151 0.128 -1.860 1.00 0.00 H +HETATM 249 C117 OL F 1 6.132 -0.606 0.150 1.00 0.00 C +HETATM 250 H17R OL F 1 7.164 -0.479 0.526 1.00 0.00 H +HETATM 251 H17S OL F 1 5.453 -0.414 1.010 1.00 0.00 H +HETATM 252 C118 OL F 1 6.021 -2.056 -0.351 1.00 0.00 C +HETATM 253 H18R OL F 1 6.401 -2.735 0.386 1.00 0.00 H +HETATM 254 H18S OL F 1 6.622 -2.256 -1.255 1.00 0.00 H +HETATM 255 H18T OL F 1 4.979 -2.225 -0.712 1.00 0.00 H TER 256 OL F 1 ENDMDL MODEL 5 -HETATM 1 H14T MY A 1 -6.288 3.162 -4.100 1.00 0.00 H -HETATM 2 C114 MY A 1 -5.674 2.302 -3.851 1.00 0.00 C -HETATM 3 H14R MY A 1 -6.018 1.463 -4.372 1.00 0.00 H -HETATM 4 H14S MY A 1 -5.933 2.179 -2.842 1.00 0.00 H -HETATM 5 C113 MY A 1 -4.153 2.594 -3.876 1.00 0.00 C -HETATM 6 H13R MY A 1 -4.001 3.554 -3.396 1.00 0.00 H -HETATM 7 H13S MY A 1 -3.862 2.639 -4.905 1.00 0.00 H -HETATM 8 C112 MY A 1 -3.337 1.582 -3.138 1.00 0.00 C -HETATM 9 H12R MY A 1 -2.355 1.898 -3.155 1.00 0.00 H -HETATM 10 H12S MY A 1 -3.573 1.583 -2.048 1.00 0.00 H -HETATM 11 C111 MY A 1 -3.349 0.136 -3.626 1.00 0.00 C -HETATM 12 H11R MY A 1 -2.931 0.075 -4.682 1.00 0.00 H -HETATM 13 H11S MY A 1 -4.364 -0.110 -3.692 1.00 0.00 H -HETATM 14 C110 MY A 1 -2.633 -0.809 -2.670 1.00 0.00 C -HETATM 15 H10R MY A 1 -1.564 -0.621 -2.550 1.00 0.00 H -HETATM 16 H10S MY A 1 -3.099 -0.678 -1.651 1.00 0.00 H -HETATM 17 C19 MY A 1 -2.823 -2.273 -3.100 1.00 0.00 C -HETATM 18 H9R MY A 1 -2.544 -2.948 -2.305 1.00 0.00 H -HETATM 19 H9S MY A 1 -2.238 -2.559 -3.953 1.00 0.00 H -HETATM 20 C18 MY A 1 -4.254 -2.566 -3.629 1.00 0.00 C -HETATM 21 H8R MY A 1 -4.238 -2.372 -4.731 1.00 0.00 H -HETATM 22 H8S MY A 1 -5.013 -1.882 -3.295 1.00 0.00 H -HETATM 23 C17 MY A 1 -4.820 -3.946 -3.288 1.00 0.00 C -HETATM 24 H7R MY A 1 -5.842 -3.985 -3.691 1.00 0.00 H -HETATM 25 H7S MY A 1 -4.227 -4.643 -3.831 1.00 0.00 H -HETATM 26 C16 MY A 1 -4.840 -4.243 -1.822 1.00 0.00 C -HETATM 27 H6R MY A 1 -3.800 -4.458 -1.652 1.00 0.00 H -HETATM 28 H6S MY A 1 -5.286 -5.217 -1.620 1.00 0.00 H -HETATM 29 C15 MY A 1 -5.293 -3.199 -0.777 1.00 0.00 C -HETATM 30 H5R MY A 1 -4.537 -2.474 -0.663 1.00 0.00 H -HETATM 31 H5S MY A 1 -5.267 -3.636 0.245 1.00 0.00 H -HETATM 32 C14 MY A 1 -6.579 -2.344 -1.011 1.00 0.00 C -HETATM 33 H4R MY A 1 -7.238 -2.465 -0.160 1.00 0.00 H -HETATM 34 H4S MY A 1 -7.227 -2.626 -1.873 1.00 0.00 H -HETATM 35 C13 MY A 1 -6.252 -0.813 -0.957 1.00 0.00 C -HETATM 36 H3R MY A 1 -5.359 -0.425 -1.447 1.00 0.00 H -HETATM 37 H3S MY A 1 -6.094 -0.677 0.183 1.00 0.00 H -HETATM 38 C12 MY A 1 -7.546 -0.053 -1.403 1.00 0.00 C -HETATM 39 H2R MY A 1 -7.532 -0.058 -2.490 1.00 0.00 H -HETATM 40 H2S MY A 1 -8.467 -0.518 -0.974 1.00 0.00 H +HETATM 1 H14T MY A 1 -1.745 1.819 0.469 1.00 0.00 H +HETATM 2 C114 MY A 1 -2.014 0.972 -0.179 1.00 0.00 C +HETATM 3 H14R MY A 1 -1.641 1.273 -1.203 1.00 0.00 H +HETATM 4 H14S MY A 1 -3.087 1.005 -0.322 1.00 0.00 H +HETATM 5 C113 MY A 1 -1.403 -0.268 0.263 1.00 0.00 C +HETATM 6 H13R MY A 1 -1.879 -0.507 1.213 1.00 0.00 H +HETATM 7 H13S MY A 1 -0.349 -0.209 0.494 1.00 0.00 H +HETATM 8 C112 MY A 1 -1.654 -1.480 -0.687 1.00 0.00 C +HETATM 9 H12R MY A 1 -1.138 -1.294 -1.620 1.00 0.00 H +HETATM 10 H12S MY A 1 -2.712 -1.574 -1.041 1.00 0.00 H +HETATM 11 C111 MY A 1 -1.173 -2.762 0.013 1.00 0.00 C +HETATM 12 H11R MY A 1 -0.575 -2.524 0.882 1.00 0.00 H +HETATM 13 H11S MY A 1 -0.463 -3.176 -0.719 1.00 0.00 H +HETATM 14 C110 MY A 1 -2.153 -3.838 0.526 1.00 0.00 C +HETATM 15 H10R MY A 1 -1.507 -4.471 1.088 1.00 0.00 H +HETATM 16 H10S MY A 1 -2.582 -4.523 -0.172 1.00 0.00 H +HETATM 17 C19 MY A 1 -3.393 -3.567 1.484 1.00 0.00 C +HETATM 18 H9R MY A 1 -4.261 -3.147 0.990 1.00 0.00 H +HETATM 19 H9S MY A 1 -3.065 -2.857 2.238 1.00 0.00 H +HETATM 20 C18 MY A 1 -3.827 -4.793 2.276 1.00 0.00 C +HETATM 21 H8R MY A 1 -3.263 -4.838 3.232 1.00 0.00 H +HETATM 22 H8S MY A 1 -3.633 -5.652 1.626 1.00 0.00 H +HETATM 23 C17 MY A 1 -5.281 -4.699 2.574 1.00 0.00 C +HETATM 24 H7R MY A 1 -5.774 -4.255 1.658 1.00 0.00 H +HETATM 25 H7S MY A 1 -5.742 -5.622 2.598 1.00 0.00 H +HETATM 26 C16 MY A 1 -5.603 -3.884 3.794 1.00 0.00 C +HETATM 27 H6R MY A 1 -4.962 -3.033 3.741 1.00 0.00 H +HETATM 28 H6S MY A 1 -5.145 -4.358 4.749 1.00 0.00 H +HETATM 29 C15 MY A 1 -7.116 -3.445 3.865 1.00 0.00 C +HETATM 30 H5R MY A 1 -7.342 -3.111 2.835 1.00 0.00 H +HETATM 31 H5S MY A 1 -7.765 -4.320 3.993 1.00 0.00 H +HETATM 32 C14 MY A 1 -7.528 -2.415 4.958 1.00 0.00 C +HETATM 33 H4R MY A 1 -8.478 -2.645 5.432 1.00 0.00 H +HETATM 34 H4S MY A 1 -6.847 -2.493 5.763 1.00 0.00 H +HETATM 35 C13 MY A 1 -7.569 -0.932 4.462 1.00 0.00 C +HETATM 36 H3R MY A 1 -6.877 -0.871 3.657 1.00 0.00 H +HETATM 37 H3S MY A 1 -8.590 -0.775 4.013 1.00 0.00 H +HETATM 38 C12 MY A 1 -7.215 0.214 5.456 1.00 0.00 C +HETATM 39 H2R MY A 1 -7.847 0.252 6.365 1.00 0.00 H +HETATM 40 H2S MY A 1 -6.275 0.040 5.859 1.00 0.00 H TER 41 MY A 1 -HETATM 42 C11 PGR B 1 -7.524 1.348 -0.860 1.00 0.00 C -HETATM 43 O12 PGR B 1 -8.616 1.839 -0.609 1.00 0.00 O -HETATM 44 O11 PGR B 1 -6.287 1.832 -0.650 1.00 0.00 O -HETATM 45 C1 PGR B 1 -6.068 2.923 0.188 1.00 0.00 C -HETATM 46 HR PGR B 1 -6.356 2.738 1.238 1.00 0.00 H -HETATM 47 HS PGR B 1 -6.639 3.777 -0.085 1.00 0.00 H -HETATM 48 C2 PGR B 1 -4.564 3.156 0.339 1.00 0.00 C -HETATM 49 HX PGR B 1 -4.245 3.486 -0.606 1.00 0.00 H -HETATM 50 C3 PGR B 1 -3.804 1.915 0.881 1.00 0.00 C -HETATM 51 HA PGR B 1 -2.726 2.221 0.943 1.00 0.00 H -HETATM 52 HB PGR B 1 -3.959 1.064 0.196 1.00 0.00 H -HETATM 53 O31 PGR B 1 -4.152 1.523 2.219 1.00 0.00 O -HETATM 54 P31 PGR B 1 -4.674 0.058 2.435 1.00 0.00 P -HETATM 55 O32 PGR B 1 -4.176 -0.224 3.937 1.00 0.00 O -HETATM 56 C31 PGR B 1 -4.968 -0.006 5.008 1.00 0.00 C -HETATM 57 H1A PGR B 1 -5.947 -0.437 4.831 1.00 0.00 H -HETATM 58 H1B PGR B 1 -5.144 1.122 5.058 1.00 0.00 H -HETATM 59 C32 PGR B 1 -4.229 -0.674 6.288 1.00 0.00 C -HETATM 60 H2A PGR B 1 -4.902 -0.837 7.185 1.00 0.00 H -HETATM 61 O35 PGR B 1 -3.204 0.135 6.580 1.00 0.00 O -HETATM 62 HO5A PGR B 1 -2.591 0.057 5.797 1.00 0.00 H -HETATM 63 C33 PGR B 1 -3.645 -2.087 5.981 1.00 0.00 C -HETATM 64 H3A PGR B 1 -3.227 -2.518 6.905 1.00 0.00 H -HETATM 65 H3B PGR B 1 -4.429 -2.741 5.590 1.00 0.00 H -HETATM 66 O33 PGR B 1 -4.028 -0.918 1.647 1.00 0.00 O -HETATM 67 O34 PGR B 1 -6.144 0.033 2.593 1.00 0.00 O -HETATM 68 O21 PGR B 1 -4.201 4.213 1.216 1.00 0.00 O -HETATM 69 C21 PGR B 1 -3.215 5.026 0.835 1.00 0.00 C -HETATM 70 O22 PGR B 1 -2.970 5.221 -0.327 1.00 0.00 O -HETATM 71 O36 PGR B 1 -2.572 -2.022 5.052 1.00 0.00 O -HETATM 72 HO6A PGR B 1 -2.984 -1.646 4.179 1.00 0.00 H +HETATM 42 C11 PGR B 1 -7.144 1.608 4.946 1.00 0.00 C +HETATM 43 O12 PGR B 1 -8.132 2.324 4.935 1.00 0.00 O +HETATM 44 O11 PGR B 1 -5.889 1.927 4.457 1.00 0.00 O +HETATM 45 C1 PGR B 1 -5.324 3.284 4.244 1.00 0.00 C +HETATM 46 HR PGR B 1 -6.060 3.864 3.708 1.00 0.00 H +HETATM 47 HS PGR B 1 -5.150 3.687 5.229 1.00 0.00 H +HETATM 48 C2 PGR B 1 -3.896 3.218 3.538 1.00 0.00 C +HETATM 49 HX PGR B 1 -4.033 2.855 2.531 1.00 0.00 H +HETATM 50 C3 PGR B 1 -2.797 2.373 4.211 1.00 0.00 C +HETATM 51 HA PGR B 1 -2.175 2.883 4.963 1.00 0.00 H +HETATM 52 HB PGR B 1 -2.124 2.158 3.350 1.00 0.00 H +HETATM 53 O31 PGR B 1 -3.210 1.205 4.858 1.00 0.00 O +HETATM 54 P31 PGR B 1 -3.413 -0.155 4.070 1.00 0.00 P +HETATM 55 O32 PGR B 1 -4.328 0.281 2.838 1.00 0.00 O +HETATM 56 C31 PGR B 1 -4.775 -0.633 1.886 1.00 0.00 C +HETATM 57 H1A PGR B 1 -3.880 -1.015 1.391 1.00 0.00 H +HETATM 58 H1B PGR B 1 -5.257 -1.458 2.271 1.00 0.00 H +HETATM 59 C32 PGR B 1 -5.653 0.124 0.866 1.00 0.00 C +HETATM 60 H2A PGR B 1 -4.958 0.871 0.438 1.00 0.00 H +HETATM 61 O35 PGR B 1 -6.750 0.760 1.514 1.00 0.00 O +HETATM 62 HO5A PGR B 1 -6.305 1.072 2.334 1.00 0.00 H +HETATM 63 C33 PGR B 1 -6.223 -0.763 -0.219 1.00 0.00 C +HETATM 64 H3A PGR B 1 -6.793 -1.530 0.249 1.00 0.00 H +HETATM 65 H3B PGR B 1 -5.374 -1.052 -0.868 1.00 0.00 H +HETATM 66 O33 PGR B 1 -4.124 -1.187 4.869 1.00 0.00 O +HETATM 67 O34 PGR B 1 -2.112 -0.604 3.538 1.00 0.00 O +HETATM 68 O21 PGR B 1 -3.435 4.558 3.413 1.00 0.00 O +HETATM 69 C21 PGR B 1 -2.958 4.992 2.233 1.00 0.00 C +HETATM 70 O22 PGR B 1 -2.995 4.453 1.135 1.00 0.00 O +HETATM 71 O36 PGR B 1 -6.993 0.119 -1.020 1.00 0.00 O +HETATM 72 HO6A PGR B 1 -7.491 0.787 -0.461 1.00 0.00 H TER 73 PGR B 1 -HETATM 74 C116 PA C 1 -2.839 -5.601 3.583 1.00 0.00 C -HETATM 75 H16R PA C 1 -3.615 -6.295 3.854 1.00 0.00 H -HETATM 76 H16S PA C 1 -2.882 -4.843 4.366 1.00 0.00 H -HETATM 77 H16T PA C 1 -1.824 -6.031 3.785 1.00 0.00 H -HETATM 78 C115 PA C 1 -2.968 -5.014 2.198 1.00 0.00 C -HETATM 79 H15R PA C 1 -3.830 -4.431 2.034 1.00 0.00 H -HETATM 80 H15S PA C 1 -3.048 -5.854 1.547 1.00 0.00 H -HETATM 81 C114 PA C 1 -1.734 -4.209 1.870 1.00 0.00 C -HETATM 82 H14R PA C 1 -1.446 -3.516 2.684 1.00 0.00 H -HETATM 83 H14S PA C 1 -0.880 -4.820 1.817 1.00 0.00 H -HETATM 84 C113 PA C 1 -2.014 -3.339 0.668 1.00 0.00 C -HETATM 85 H13R PA C 1 -2.395 -4.001 -0.093 1.00 0.00 H -HETATM 86 H13S PA C 1 -2.939 -2.810 0.734 1.00 0.00 H -HETATM 87 C112 PA C 1 -0.892 -2.330 0.303 1.00 0.00 C -HETATM 88 H12R PA C 1 -0.734 -2.083 -0.782 1.00 0.00 H -HETATM 89 H12S PA C 1 0.023 -2.841 0.501 1.00 0.00 H -HETATM 90 C111 PA C 1 -0.846 -0.974 1.017 1.00 0.00 C -HETATM 91 H11R PA C 1 -1.625 -0.237 0.668 1.00 0.00 H -HETATM 92 H11S PA C 1 0.089 -0.410 0.815 1.00 0.00 H -HETATM 93 C110 PA C 1 -0.819 -1.005 2.577 1.00 0.00 C -HETATM 94 H10R PA C 1 -1.662 -1.608 2.942 1.00 0.00 H -HETATM 95 H10S PA C 1 -0.009 -1.633 2.864 1.00 0.00 H -HETATM 96 C19 PA C 1 -0.523 0.362 3.279 1.00 0.00 C -HETATM 97 H9R PA C 1 -1.338 1.086 3.105 1.00 0.00 H -HETATM 98 H9S PA C 1 0.395 0.778 2.800 1.00 0.00 H -HETATM 99 C18 PA C 1 -0.348 0.417 4.737 1.00 0.00 C -HETATM 100 H8R PA C 1 -1.063 -0.195 5.250 1.00 0.00 H -HETATM 101 H8S PA C 1 0.570 -0.015 5.082 1.00 0.00 H -HETATM 102 C17 PA C 1 -0.578 1.809 5.317 1.00 0.00 C -HETATM 103 H7R PA C 1 -0.521 1.711 6.403 1.00 0.00 H -HETATM 104 H7S PA C 1 -1.657 2.080 5.143 1.00 0.00 H -HETATM 105 C16 PA C 1 0.132 3.003 4.652 1.00 0.00 C -HETATM 106 H6R PA C 1 1.248 3.092 4.890 1.00 0.00 H -HETATM 107 H6S PA C 1 0.182 2.798 3.542 1.00 0.00 H -HETATM 108 C15 PA C 1 -0.565 4.327 5.003 1.00 0.00 C -HETATM 109 H5R PA C 1 -1.435 4.178 5.651 1.00 0.00 H -HETATM 110 H5S PA C 1 0.170 4.848 5.628 1.00 0.00 H -HETATM 111 C14 PA C 1 -1.024 5.241 3.847 1.00 0.00 C -HETATM 112 H4R PA C 1 -0.103 5.617 3.377 1.00 0.00 H -HETATM 113 H4S PA C 1 -1.516 6.192 4.193 1.00 0.00 H -HETATM 114 C13 PA C 1 -1.844 4.625 2.743 1.00 0.00 C -HETATM 115 H3R PA C 1 -2.620 3.918 3.104 1.00 0.00 H -HETATM 116 H3S PA C 1 -1.125 4.003 2.200 1.00 0.00 H -HETATM 117 C12 PA C 1 -2.467 5.684 1.910 1.00 0.00 C -HETATM 118 H2R PA C 1 -3.118 6.196 2.672 1.00 0.00 H -HETATM 119 H2S PA C 1 -1.677 6.332 1.434 1.00 0.00 H +HETATM 74 C116 PA C 1 -3.895 -1.722 -4.579 1.00 0.00 C +HETATM 75 H16R PA C 1 -2.828 -1.905 -4.539 1.00 0.00 H +HETATM 76 H16S PA C 1 -4.271 -2.306 -5.437 1.00 0.00 H +HETATM 77 H16T PA C 1 -4.327 -1.979 -3.612 1.00 0.00 H +HETATM 78 C115 PA C 1 -4.234 -0.236 -4.760 1.00 0.00 C +HETATM 79 H15R PA C 1 -5.352 -0.159 -4.636 1.00 0.00 H +HETATM 80 H15S PA C 1 -3.877 0.139 -5.724 1.00 0.00 H +HETATM 81 C114 PA C 1 -3.527 0.473 -3.557 1.00 0.00 C +HETATM 82 H14R PA C 1 -2.870 -0.218 -3.069 1.00 0.00 H +HETATM 83 H14S PA C 1 -4.240 0.954 -2.906 1.00 0.00 H +HETATM 84 C113 PA C 1 -2.668 1.706 -4.013 1.00 0.00 C +HETATM 85 H13R PA C 1 -3.312 2.356 -4.596 1.00 0.00 H +HETATM 86 H13S PA C 1 -2.530 2.327 -3.158 1.00 0.00 H +HETATM 87 C112 PA C 1 -1.397 1.376 -4.858 1.00 0.00 C +HETATM 88 H12R PA C 1 -0.923 2.153 -5.525 1.00 0.00 H +HETATM 89 H12S PA C 1 -1.737 0.670 -5.617 1.00 0.00 H +HETATM 90 C111 PA C 1 -0.303 0.782 -3.995 1.00 0.00 C +HETATM 91 H11R PA C 1 0.531 0.436 -4.620 1.00 0.00 H +HETATM 92 H11S PA C 1 -0.626 -0.159 -3.431 1.00 0.00 H +HETATM 93 C110 PA C 1 0.411 1.839 -2.995 1.00 0.00 C +HETATM 94 H10R PA C 1 0.938 2.439 -3.724 1.00 0.00 H +HETATM 95 H10S PA C 1 -0.244 2.602 -2.627 1.00 0.00 H +HETATM 96 C19 PA C 1 1.334 1.253 -1.946 1.00 0.00 C +HETATM 97 H9R PA C 1 2.106 0.645 -2.478 1.00 0.00 H +HETATM 98 H9S PA C 1 0.710 0.568 -1.313 1.00 0.00 H +HETATM 99 C18 PA C 1 2.147 2.205 -1.034 1.00 0.00 C +HETATM 100 H8R PA C 1 2.950 2.609 -1.609 1.00 0.00 H +HETATM 101 H8S PA C 1 2.529 1.509 -0.295 1.00 0.00 H +HETATM 102 C17 PA C 1 1.255 3.233 -0.263 1.00 0.00 C +HETATM 103 H7R PA C 1 0.597 2.707 0.420 1.00 0.00 H +HETATM 104 H7S PA C 1 0.660 3.854 -0.987 1.00 0.00 H +HETATM 105 C16 PA C 1 2.012 4.234 0.516 1.00 0.00 C +HETATM 106 H6R PA C 1 2.900 4.583 0.001 1.00 0.00 H +HETATM 107 H6S PA C 1 2.335 3.688 1.430 1.00 0.00 H +HETATM 108 C15 PA C 1 1.259 5.510 0.860 1.00 0.00 C +HETATM 109 H5R PA C 1 0.922 5.912 -0.126 1.00 0.00 H +HETATM 110 H5S PA C 1 1.867 6.322 1.334 1.00 0.00 H +HETATM 111 C14 PA C 1 0.038 5.142 1.650 1.00 0.00 C +HETATM 112 H4R PA C 1 0.252 4.923 2.674 1.00 0.00 H +HETATM 113 H4S PA C 1 -0.397 4.296 1.141 1.00 0.00 H +HETATM 114 C13 PA C 1 -0.986 6.371 1.646 1.00 0.00 C +HETATM 115 H3R PA C 1 -1.179 6.543 0.594 1.00 0.00 H +HETATM 116 H3S PA C 1 -0.515 7.268 2.019 1.00 0.00 H +HETATM 117 C12 PA C 1 -2.169 6.236 2.508 1.00 0.00 C +HETATM 118 H2R PA C 1 -1.876 6.426 3.537 1.00 0.00 H +HETATM 119 H2S PA C 1 -2.836 7.138 2.444 1.00 0.00 H TER 120 PA C 1 -HETATM 121 C118 ST D 1 1.315 -6.694 3.223 1.00 0.00 C -HETATM 122 H18R ST D 1 0.603 -6.447 2.436 1.00 0.00 H -HETATM 123 H18S ST D 1 0.894 -6.651 4.252 1.00 0.00 H -HETATM 124 H18T ST D 1 1.537 -7.759 3.109 1.00 0.00 H -HETATM 125 C117 ST D 1 2.527 -5.737 3.206 1.00 0.00 C -HETATM 126 H17R ST D 1 3.120 -5.878 2.236 1.00 0.00 H -HETATM 127 H17S ST D 1 3.259 -6.088 3.949 1.00 0.00 H -HETATM 128 C116 ST D 1 2.239 -4.261 3.247 1.00 0.00 C -HETATM 129 H16R ST D 1 1.787 -4.037 4.240 1.00 0.00 H -HETATM 130 H16S ST D 1 1.440 -4.091 2.468 1.00 0.00 H -HETATM 131 C115 ST D 1 3.422 -3.259 3.017 1.00 0.00 C -HETATM 132 H15R ST D 1 4.187 -3.405 3.784 1.00 0.00 H -HETATM 133 H15S ST D 1 3.886 -3.486 2.068 1.00 0.00 H -HETATM 134 C114 ST D 1 2.944 -1.804 2.927 1.00 0.00 C -HETATM 135 H14R ST D 1 2.891 -1.400 3.967 1.00 0.00 H -HETATM 136 H14S ST D 1 1.964 -1.812 2.347 1.00 0.00 H -HETATM 137 C113 ST D 1 3.934 -0.992 2.114 1.00 0.00 C -HETATM 138 H13R ST D 1 4.492 -1.569 1.379 1.00 0.00 H -HETATM 139 H13S ST D 1 4.647 -0.470 2.686 1.00 0.00 H -HETATM 140 C112 ST D 1 3.188 0.000 1.230 1.00 0.00 C -HETATM 141 H12R ST D 1 4.017 0.729 1.053 1.00 0.00 H -HETATM 142 H12S ST D 1 2.425 0.500 1.862 1.00 0.00 H -HETATM 143 C111 ST D 1 2.563 -0.454 -0.056 1.00 0.00 C -HETATM 144 H11R ST D 1 1.850 -1.235 0.221 1.00 0.00 H -HETATM 145 H11S ST D 1 3.352 -0.907 -0.630 1.00 0.00 H -HETATM 146 C110 ST D 1 2.077 0.737 -0.891 1.00 0.00 C -HETATM 147 H10R ST D 1 1.814 1.608 -0.320 1.00 0.00 H -HETATM 148 H10S ST D 1 3.040 1.077 -1.316 1.00 0.00 H -HETATM 149 C19 ST D 1 0.918 0.407 -1.821 1.00 0.00 C -HETATM 150 H9R ST D 1 0.525 1.307 -2.202 1.00 0.00 H -HETATM 151 H9S ST D 1 0.121 0.134 -1.264 1.00 0.00 H -HETATM 152 C18 ST D 1 1.001 -0.684 -2.936 1.00 0.00 C -HETATM 153 H8R ST D 1 0.147 -0.463 -3.542 1.00 0.00 H -HETATM 154 H8S ST D 1 0.879 -1.686 -2.554 1.00 0.00 H -HETATM 155 C17 ST D 1 2.283 -0.733 -3.728 1.00 0.00 C -HETATM 156 H7R ST D 1 2.909 -1.273 -3.004 1.00 0.00 H -HETATM 157 H7S ST D 1 2.156 -1.415 -4.570 1.00 0.00 H -HETATM 158 C16 ST D 1 3.014 0.539 -4.208 1.00 0.00 C -HETATM 159 H6R ST D 1 3.293 0.949 -3.297 1.00 0.00 H -HETATM 160 H6S ST D 1 3.976 0.483 -4.650 1.00 0.00 H -HETATM 161 C15 ST D 1 1.965 1.536 -4.805 1.00 0.00 C -HETATM 162 H5R ST D 1 1.066 1.555 -4.232 1.00 0.00 H -HETATM 163 H5S ST D 1 2.573 2.408 -4.854 1.00 0.00 H -HETATM 164 C14 ST D 1 1.526 1.379 -6.228 1.00 0.00 C -HETATM 165 H4R ST D 1 2.483 1.442 -6.771 1.00 0.00 H -HETATM 166 H4S ST D 1 1.231 0.303 -6.451 1.00 0.00 H -HETATM 167 C13 ST D 1 0.396 2.349 -6.647 1.00 0.00 C -HETATM 168 H3R ST D 1 0.835 3.321 -6.354 1.00 0.00 H -HETATM 169 H3S ST D 1 0.069 2.400 -7.690 1.00 0.00 H -HETATM 170 C12 ST D 1 -0.893 2.277 -5.852 1.00 0.00 C -HETATM 171 H2R ST D 1 -0.747 1.588 -5.013 1.00 0.00 H -HETATM 172 H2S ST D 1 -1.714 1.813 -6.386 1.00 0.00 H +HETATM 121 C118 ST D 1 -1.659 5.962 -4.546 1.00 0.00 C +HETATM 122 H18R ST D 1 -1.519 6.776 -5.346 1.00 0.00 H +HETATM 123 H18S ST D 1 -1.783 4.974 -4.974 1.00 0.00 H +HETATM 124 H18T ST D 1 -2.557 6.319 -4.066 1.00 0.00 H +HETATM 125 C117 ST D 1 -0.417 6.093 -3.570 1.00 0.00 C +HETATM 126 H17R ST D 1 -0.757 5.684 -2.590 1.00 0.00 H +HETATM 127 H17S ST D 1 -0.194 7.097 -3.525 1.00 0.00 H +HETATM 128 C116 ST D 1 0.900 5.462 -3.969 1.00 0.00 C +HETATM 129 H16R ST D 1 0.932 5.383 -5.111 1.00 0.00 H +HETATM 130 H16S ST D 1 0.934 4.445 -3.557 1.00 0.00 H +HETATM 131 C115 ST D 1 2.102 6.160 -3.458 1.00 0.00 C +HETATM 132 H15R ST D 1 2.064 5.961 -2.380 1.00 0.00 H +HETATM 133 H15S ST D 1 2.160 7.237 -3.645 1.00 0.00 H +HETATM 134 C114 ST D 1 3.461 5.628 -4.039 1.00 0.00 C +HETATM 135 H14R ST D 1 4.216 6.265 -3.468 1.00 0.00 H +HETATM 136 H14S ST D 1 3.460 5.840 -5.122 1.00 0.00 H +HETATM 137 C113 ST D 1 3.709 4.116 -3.803 1.00 0.00 C +HETATM 138 H13R ST D 1 2.774 3.555 -4.025 1.00 0.00 H +HETATM 139 H13S ST D 1 3.949 3.918 -2.744 1.00 0.00 H +HETATM 140 C112 ST D 1 4.901 3.559 -4.605 1.00 0.00 C +HETATM 141 H12R ST D 1 5.790 3.481 -3.941 1.00 0.00 H +HETATM 142 H12S ST D 1 5.053 4.187 -5.526 1.00 0.00 H +HETATM 143 C111 ST D 1 4.569 2.175 -5.171 1.00 0.00 C +HETATM 144 H11R ST D 1 5.278 1.985 -5.962 1.00 0.00 H +HETATM 145 H11S ST D 1 3.586 2.159 -5.471 1.00 0.00 H +HETATM 146 C110 ST D 1 4.684 0.930 -4.211 1.00 0.00 C +HETATM 147 H10R ST D 1 3.846 0.937 -3.394 1.00 0.00 H +HETATM 148 H10S ST D 1 5.603 1.084 -3.608 1.00 0.00 H +HETATM 149 C19 ST D 1 4.700 -0.436 -4.939 1.00 0.00 C +HETATM 150 H9R ST D 1 5.431 -0.454 -5.770 1.00 0.00 H +HETATM 151 H9S ST D 1 3.730 -0.636 -5.344 1.00 0.00 H +HETATM 152 C18 ST D 1 4.992 -1.639 -4.056 1.00 0.00 C +HETATM 153 H8R ST D 1 5.977 -1.396 -3.534 1.00 0.00 H +HETATM 154 H8S ST D 1 5.228 -2.506 -4.698 1.00 0.00 H +HETATM 155 C17 ST D 1 3.963 -2.169 -3.014 1.00 0.00 C +HETATM 156 H7R ST D 1 4.349 -3.151 -2.562 1.00 0.00 H +HETATM 157 H7S ST D 1 3.962 -1.454 -2.172 1.00 0.00 H +HETATM 158 C16 ST D 1 2.465 -2.256 -3.400 1.00 0.00 C +HETATM 159 H6R ST D 1 2.003 -1.272 -3.528 1.00 0.00 H +HETATM 160 H6S ST D 1 1.987 -2.701 -2.570 1.00 0.00 H +HETATM 161 C15 ST D 1 2.216 -3.043 -4.717 1.00 0.00 C +HETATM 162 H5R ST D 1 2.567 -3.989 -4.391 1.00 0.00 H +HETATM 163 H5S ST D 1 2.840 -2.636 -5.500 1.00 0.00 H +HETATM 164 C14 ST D 1 0.754 -3.036 -5.098 1.00 0.00 C +HETATM 165 H4R ST D 1 0.111 -2.160 -4.767 1.00 0.00 H +HETATM 166 H4S ST D 1 0.693 -3.069 -6.143 1.00 0.00 H +HETATM 167 C13 ST D 1 0.032 -4.280 -4.761 1.00 0.00 C +HETATM 168 H3R ST D 1 -0.725 -4.425 -5.530 1.00 0.00 H +HETATM 169 H3S ST D 1 0.622 -5.137 -4.924 1.00 0.00 H +HETATM 170 C12 ST D 1 -0.705 -4.360 -3.401 1.00 0.00 C +HETATM 171 H2R ST D 1 -0.697 -3.368 -3.039 1.00 0.00 H +HETATM 172 H2S ST D 1 -1.760 -4.777 -3.535 1.00 0.00 H TER 173 ST D 1 -HETATM 174 C11 PGR E 1 -1.229 3.658 -5.389 1.00 0.00 C -HETATM 175 O12 PGR E 1 -1.939 4.425 -6.016 1.00 0.00 O -HETATM 176 O11 PGR E 1 -0.783 3.961 -4.125 1.00 0.00 O -HETATM 177 C1 PGR E 1 -1.057 5.201 -3.403 1.00 0.00 C -HETATM 178 HR PGR E 1 -0.862 6.087 -4.022 1.00 0.00 H -HETATM 179 HS PGR E 1 -2.096 5.229 -3.024 1.00 0.00 H -HETATM 180 C2 PGR E 1 -0.194 5.426 -2.163 1.00 0.00 C -HETATM 181 HX PGR E 1 -0.658 6.179 -1.571 1.00 0.00 H -HETATM 182 C3 PGR E 1 0.097 4.082 -1.409 1.00 0.00 C -HETATM 183 HA PGR E 1 0.907 3.575 -1.865 1.00 0.00 H -HETATM 184 HB PGR E 1 -0.812 3.546 -1.499 1.00 0.00 H -HETATM 185 O31 PGR E 1 0.147 4.316 -0.022 1.00 0.00 O -HETATM 186 P31 PGR E 1 1.477 4.924 0.583 1.00 0.00 P -HETATM 187 O32 PGR E 1 1.621 3.983 1.913 1.00 0.00 O -HETATM 188 C31 PGR E 1 2.855 3.321 2.262 1.00 0.00 C -HETATM 189 H1A PGR E 1 3.315 3.060 1.275 1.00 0.00 H -HETATM 190 H1B PGR E 1 2.719 2.452 2.835 1.00 0.00 H -HETATM 191 C32 PGR E 1 3.889 4.137 3.040 1.00 0.00 C -HETATM 192 H2A PGR E 1 4.788 3.541 2.990 1.00 0.00 H -HETATM 193 O35 PGR E 1 3.511 4.286 4.505 1.00 0.00 O -HETATM 194 HO5A PGR E 1 2.833 5.018 4.431 1.00 0.00 H -HETATM 195 C33 PGR E 1 4.243 5.618 2.510 1.00 0.00 C -HETATM 196 H3A PGR E 1 5.102 5.971 3.050 1.00 0.00 H -HETATM 197 H3B PGR E 1 4.429 5.497 1.492 1.00 0.00 H -HETATM 198 O33 PGR E 1 1.301 6.341 1.049 1.00 0.00 O -HETATM 199 O34 PGR E 1 2.606 4.615 -0.296 1.00 0.00 O -HETATM 200 O21 PGR E 1 1.116 5.978 -2.550 1.00 0.00 O -HETATM 201 C21 PGR E 1 1.954 5.341 -3.455 1.00 0.00 C -HETATM 202 O22 PGR E 1 1.586 4.661 -4.363 1.00 0.00 O -HETATM 203 O36 PGR E 1 3.263 6.601 2.839 1.00 0.00 O -HETATM 204 HO6A PGR E 1 2.490 6.604 2.219 1.00 0.00 H +HETATM 174 C11 PGR E 1 -0.043 -5.207 -2.389 1.00 0.00 C +HETATM 175 O12 PGR E 1 -0.662 -6.029 -1.707 1.00 0.00 O +HETATM 176 O11 PGR E 1 1.258 -4.992 -2.310 1.00 0.00 O +HETATM 177 C1 PGR E 1 2.027 -5.675 -1.262 1.00 0.00 C +HETATM 178 HR PGR E 1 1.496 -6.616 -1.063 1.00 0.00 H +HETATM 179 HS PGR E 1 3.048 -5.837 -1.710 1.00 0.00 H +HETATM 180 C2 PGR E 1 2.284 -4.916 -0.017 1.00 0.00 C +HETATM 181 HX PGR E 1 3.254 -5.259 0.359 1.00 0.00 H +HETATM 182 C3 PGR E 1 1.164 -5.137 1.012 1.00 0.00 C +HETATM 183 HA PGR E 1 0.247 -5.351 0.511 1.00 0.00 H +HETATM 184 HB PGR E 1 1.060 -4.321 1.673 1.00 0.00 H +HETATM 185 O31 PGR E 1 1.207 -6.296 1.759 1.00 0.00 O +HETATM 186 P31 PGR E 1 2.108 -6.286 3.057 1.00 0.00 P +HETATM 187 O32 PGR E 1 1.283 -5.373 4.040 1.00 0.00 O +HETATM 188 C31 PGR E 1 0.107 -5.803 4.753 1.00 0.00 C +HETATM 189 H1A PGR E 1 0.287 -6.664 5.354 1.00 0.00 H +HETATM 190 H1B PGR E 1 -0.674 -6.002 4.038 1.00 0.00 H +HETATM 191 C32 PGR E 1 -0.341 -4.638 5.628 1.00 0.00 C +HETATM 192 H2A PGR E 1 0.552 -4.214 6.142 1.00 0.00 H +HETATM 193 O35 PGR E 1 -1.414 -5.042 6.543 1.00 0.00 O +HETATM 194 HO5A PGR E 1 -2.178 -4.528 6.227 1.00 0.00 H +HETATM 195 C33 PGR E 1 -0.874 -3.426 4.757 1.00 0.00 C +HETATM 196 H3A PGR E 1 -0.272 -2.493 5.004 1.00 0.00 H +HETATM 197 H3B PGR E 1 -0.739 -3.704 3.748 1.00 0.00 H +HETATM 198 O33 PGR E 1 3.399 -5.723 2.648 1.00 0.00 O +HETATM 199 O34 PGR E 1 2.136 -7.628 3.653 1.00 0.00 O +HETATM 200 O21 PGR E 1 2.284 -3.524 -0.387 1.00 0.00 O +HETATM 201 C21 PGR E 1 2.640 -2.418 0.319 1.00 0.00 C +HETATM 202 O22 PGR E 1 2.514 -1.282 -0.138 1.00 0.00 O +HETATM 203 O36 PGR E 1 -2.265 -3.166 5.034 1.00 0.00 O +HETATM 204 HO6A PGR E 1 -2.620 -2.305 4.689 1.00 0.00 H TER 205 PGR E 1 -HETATM 206 C12 OL F 1 3.389 5.644 -3.123 1.00 0.00 C -HETATM 207 H2R OL F 1 3.788 6.362 -3.811 1.00 0.00 H -HETATM 208 H2S OL F 1 3.467 6.236 -2.203 1.00 0.00 H -HETATM 209 C13 OL F 1 4.136 4.323 -3.012 1.00 0.00 C -HETATM 210 H3R OL F 1 3.474 3.618 -2.473 1.00 0.00 H -HETATM 211 H3S OL F 1 4.209 3.798 -4.048 1.00 0.00 H -HETATM 212 C14 OL F 1 5.560 4.461 -2.466 1.00 0.00 C -HETATM 213 H4R OL F 1 5.967 5.151 -3.219 1.00 0.00 H -HETATM 214 H4S OL F 1 5.526 5.035 -1.543 1.00 0.00 H -HETATM 215 C15 OL F 1 6.324 3.206 -2.516 1.00 0.00 C -HETATM 216 H5R OL F 1 7.421 3.243 -2.378 1.00 0.00 H -HETATM 217 H5S OL F 1 6.101 2.830 -3.520 1.00 0.00 H -HETATM 218 C16 OL F 1 5.936 2.054 -1.634 1.00 0.00 C -HETATM 219 H6R OL F 1 6.193 2.408 -0.600 1.00 0.00 H -HETATM 220 H6S OL F 1 4.850 2.004 -1.790 1.00 0.00 H -HETATM 221 C17 OL F 1 6.653 0.731 -1.903 1.00 0.00 C -HETATM 222 H7R OL F 1 6.237 0.387 -2.899 1.00 0.00 H -HETATM 223 H7S OL F 1 7.722 0.866 -2.060 1.00 0.00 H -HETATM 224 C18 OL F 1 6.613 -0.143 -0.632 1.00 0.00 C -HETATM 225 H8R OL F 1 7.009 0.355 0.226 1.00 0.00 H -HETATM 226 H8S OL F 1 5.602 -0.415 -0.241 1.00 0.00 H -HETATM 227 C19 OL F 1 7.449 -1.371 -0.851 1.00 0.00 C -HETATM 228 H9R OL F 1 8.499 -1.288 -0.832 1.00 0.00 H -HETATM 229 C110 OL F 1 6.941 -2.569 -1.218 1.00 0.00 C -HETATM 230 H10R OL F 1 7.641 -3.361 -1.472 1.00 0.00 H -HETATM 231 C111 OL F 1 5.515 -2.930 -1.197 1.00 0.00 C -HETATM 232 H11R OL F 1 5.315 -3.155 -0.164 1.00 0.00 H -HETATM 233 H11S OL F 1 4.958 -2.059 -1.526 1.00 0.00 H -HETATM 234 C112 OL F 1 5.173 -3.998 -2.252 1.00 0.00 C -HETATM 235 H12R OL F 1 5.400 -3.711 -3.287 1.00 0.00 H -HETATM 236 H12S OL F 1 5.817 -4.820 -2.021 1.00 0.00 H -HETATM 237 C113 OL F 1 3.700 -4.445 -2.338 1.00 0.00 C -HETATM 238 H13R OL F 1 3.112 -3.705 -2.787 1.00 0.00 H -HETATM 239 H13S OL F 1 3.586 -5.188 -3.066 1.00 0.00 H -HETATM 240 C114 OL F 1 3.192 -4.960 -0.999 1.00 0.00 C -HETATM 241 H14R OL F 1 3.960 -5.429 -0.393 1.00 0.00 H -HETATM 242 H14S OL F 1 3.111 -4.082 -0.337 1.00 0.00 H -HETATM 243 C115 OL F 1 1.846 -5.740 -1.023 1.00 0.00 C -HETATM 244 H15R OL F 1 1.810 -6.524 -1.758 1.00 0.00 H -HETATM 245 H15S OL F 1 1.790 -6.132 0.043 1.00 0.00 H -HETATM 246 C116 OL F 1 0.676 -4.851 -1.256 1.00 0.00 C -HETATM 247 H16R OL F 1 0.187 -4.684 -0.318 1.00 0.00 H -HETATM 248 H16S OL F 1 0.975 -3.905 -1.696 1.00 0.00 H -HETATM 249 C117 OL F 1 -0.348 -5.532 -2.172 1.00 0.00 C -HETATM 250 H17R OL F 1 -1.274 -4.814 -2.117 1.00 0.00 H -HETATM 251 H17S OL F 1 -0.027 -5.634 -3.235 1.00 0.00 H -HETATM 252 C118 OL F 1 -1.051 -6.734 -1.595 1.00 0.00 C -HETATM 253 H18R OL F 1 -1.866 -7.056 -2.164 1.00 0.00 H -HETATM 254 H18S OL F 1 -1.488 -6.587 -0.657 1.00 0.00 H -HETATM 255 H18T OL F 1 -0.329 -7.495 -1.561 1.00 0.00 H +HETATM 206 C12 OL F 1 3.370 -2.609 1.612 1.00 0.00 C +HETATM 207 H2R OL F 1 4.458 -2.730 1.434 1.00 0.00 H +HETATM 208 H2S OL F 1 3.018 -3.530 2.022 1.00 0.00 H +HETATM 209 C13 OL F 1 3.076 -1.553 2.625 1.00 0.00 C +HETATM 210 H3R OL F 1 3.885 -1.574 3.326 1.00 0.00 H +HETATM 211 H3S OL F 1 3.265 -0.626 2.088 1.00 0.00 H +HETATM 212 C14 OL F 1 1.676 -1.595 3.208 1.00 0.00 C +HETATM 213 H4R OL F 1 1.005 -1.866 2.431 1.00 0.00 H +HETATM 214 H4S OL F 1 1.691 -2.426 3.873 1.00 0.00 H +HETATM 215 C15 OL F 1 1.166 -0.347 3.865 1.00 0.00 C +HETATM 216 H5R OL F 1 1.817 -0.056 4.699 1.00 0.00 H +HETATM 217 H5S OL F 1 0.086 -0.551 4.265 1.00 0.00 H +HETATM 218 C16 OL F 1 1.009 0.864 2.994 1.00 0.00 C +HETATM 219 H6R OL F 1 1.962 0.962 2.492 1.00 0.00 H +HETATM 220 H6S OL F 1 0.364 0.812 2.110 1.00 0.00 H +HETATM 221 C17 OL F 1 0.658 2.101 3.807 1.00 0.00 C +HETATM 222 H7R OL F 1 0.354 2.877 3.192 1.00 0.00 H +HETATM 223 H7S OL F 1 -0.337 1.956 4.303 1.00 0.00 H +HETATM 224 C18 OL F 1 1.560 2.607 4.822 1.00 0.00 C +HETATM 225 H8R OL F 1 1.501 1.907 5.630 1.00 0.00 H +HETATM 226 H8S OL F 1 1.012 3.492 5.109 1.00 0.00 H +HETATM 227 C19 OL F 1 2.953 2.884 4.388 1.00 0.00 C +HETATM 228 H9R OL F 1 3.690 2.039 4.361 1.00 0.00 H +HETATM 229 C110 OL F 1 3.374 3.951 3.757 1.00 0.00 C +HETATM 230 H10R OL F 1 2.752 4.829 3.616 1.00 0.00 H +HETATM 231 C111 OL F 1 4.620 4.141 3.101 1.00 0.00 C +HETATM 232 H11R OL F 1 4.460 4.648 2.110 1.00 0.00 H +HETATM 233 H11S OL F 1 5.076 4.981 3.691 1.00 0.00 H +HETATM 234 C112 OL F 1 5.651 2.882 3.041 1.00 0.00 C +HETATM 235 H12R OL F 1 6.668 3.169 3.042 1.00 0.00 H +HETATM 236 H12S OL F 1 5.579 2.320 3.993 1.00 0.00 H +HETATM 237 C113 OL F 1 5.405 1.901 1.934 1.00 0.00 C +HETATM 238 H13R OL F 1 6.129 1.082 2.120 1.00 0.00 H +HETATM 239 H13S OL F 1 4.444 1.394 2.096 1.00 0.00 H +HETATM 240 C114 OL F 1 5.514 2.522 0.516 1.00 0.00 C +HETATM 241 H14R OL F 1 4.506 2.883 0.187 1.00 0.00 H +HETATM 242 H14S OL F 1 6.112 3.429 0.605 1.00 0.00 H +HETATM 243 C115 OL F 1 6.119 1.663 -0.583 1.00 0.00 C +HETATM 244 H15R OL F 1 6.108 2.256 -1.482 1.00 0.00 H +HETATM 245 H15S OL F 1 7.223 1.543 -0.400 1.00 0.00 H +HETATM 246 C116 OL F 1 5.607 0.257 -0.766 1.00 0.00 C +HETATM 247 H16R OL F 1 4.516 0.210 -0.773 1.00 0.00 H +HETATM 248 H16S OL F 1 5.939 -0.146 -1.733 1.00 0.00 H +HETATM 249 C117 OL F 1 6.064 -0.836 0.185 1.00 0.00 C +HETATM 250 H17R OL F 1 6.865 -0.498 0.797 1.00 0.00 H +HETATM 251 H17S OL F 1 5.356 -1.088 0.920 1.00 0.00 H +HETATM 252 C118 OL F 1 6.422 -2.142 -0.396 1.00 0.00 C +HETATM 253 H18R OL F 1 7.109 -2.729 0.173 1.00 0.00 H +HETATM 254 H18S OL F 1 7.033 -1.884 -1.251 1.00 0.00 H +HETATM 255 H18T OL F 1 5.515 -2.616 -0.822 1.00 0.00 H TER 256 OL F 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/lipid.05/test.pdb b/amber/test/cases/lipid.05/test.pdb index f223f678..521e6f70 100644 --- a/amber/test/cases/lipid.05/test.pdb +++ b/amber/test/cases/lipid.05/test.pdb @@ -1,1352 +1,1352 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 C116 AR A 1 -8.020 -0.783 -1.398 1.00 0.00 C -HETATM 2 H16R AR A 1 -8.990 -0.943 -1.773 1.00 0.00 H -HETATM 3 H16S AR A 1 -8.153 -0.518 -0.363 1.00 0.00 H -HETATM 4 C115 AR A 1 -7.205 -2.057 -1.441 1.00 0.00 C -HETATM 5 H15R AR A 1 -7.359 -2.676 -2.316 1.00 0.00 H -HETATM 6 C114 AR A 1 -6.177 -2.347 -0.689 1.00 0.00 C -HETATM 7 H14R AR A 1 -5.627 -3.284 -0.817 1.00 0.00 H -HETATM 8 C113 AR A 1 -5.727 -1.527 0.476 1.00 0.00 C -HETATM 9 H13R AR A 1 -6.097 -0.524 0.387 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.675 -1.547 0.397 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.225 -2.076 1.768 1.00 0.00 C -HETATM 12 H12R AR A 1 -7.258 -2.385 1.713 1.00 0.00 H -HETATM 13 C111 AR A 1 -5.441 -2.199 2.852 1.00 0.00 C -HETATM 14 H11R AR A 1 -5.827 -2.625 3.771 1.00 0.00 H -HETATM 15 C110 AR A 1 -4.024 -1.599 2.995 1.00 0.00 C -HETATM 16 H10R AR A 1 -4.026 -0.579 2.526 1.00 0.00 H -HETATM 17 H10S AR A 1 -3.336 -2.221 2.444 1.00 0.00 H -HETATM 18 C19 AR A 1 -3.630 -1.702 4.457 1.00 0.00 C -HETATM 19 H9R AR A 1 -3.964 -2.527 5.032 1.00 0.00 H -HETATM 20 C18 AR A 1 -3.108 -0.673 5.106 1.00 0.00 C -HETATM 21 H8R AR A 1 -2.902 -0.742 6.172 1.00 0.00 H -HETATM 22 C17 AR A 1 -2.353 0.537 4.460 1.00 0.00 C -HETATM 23 H7R AR A 1 -2.414 0.418 3.363 1.00 0.00 H -HETATM 24 H7S AR A 1 -1.292 0.658 4.782 1.00 0.00 H -HETATM 25 C16 AR A 1 -2.983 1.866 4.951 1.00 0.00 C -HETATM 26 H6R AR A 1 -2.639 2.083 5.966 1.00 0.00 H -HETATM 27 C15 AR A 1 -3.862 2.640 4.334 1.00 0.00 C -HETATM 28 H5R AR A 1 -4.192 3.534 4.934 1.00 0.00 H -HETATM 29 C14 AR A 1 -4.390 2.531 2.901 1.00 0.00 C -HETATM 30 H4R AR A 1 -5.407 2.400 2.943 1.00 0.00 H -HETATM 31 H4S AR A 1 -4.003 1.669 2.477 1.00 0.00 H -HETATM 32 C13 AR A 1 -4.059 3.710 1.970 1.00 0.00 C -HETATM 33 H3R AR A 1 -3.015 4.040 1.977 1.00 0.00 H -HETATM 34 H3S AR A 1 -4.588 4.629 2.299 1.00 0.00 H -HETATM 35 C12 AR A 1 -4.592 3.524 0.489 1.00 0.00 C -HETATM 36 H2R AR A 1 -4.293 4.407 -0.038 1.00 0.00 H -HETATM 37 H2S AR A 1 -5.715 3.548 0.413 1.00 0.00 H -HETATM 38 C117 AR A 1 -7.226 0.358 -2.168 1.00 0.00 C -HETATM 39 H17R AR A 1 -6.246 0.408 -1.773 1.00 0.00 H -HETATM 40 H17S AR A 1 -7.106 0.157 -3.250 1.00 0.00 H -HETATM 41 C118 AR A 1 -7.737 1.757 -2.029 1.00 0.00 C -HETATM 42 H18R AR A 1 -8.747 1.701 -2.447 1.00 0.00 H -HETATM 43 H18S AR A 1 -7.868 2.060 -0.956 1.00 0.00 H -HETATM 44 C119 AR A 1 -6.811 2.686 -2.897 1.00 0.00 C -HETATM 45 H19R AR A 1 -5.853 2.710 -2.368 1.00 0.00 H -HETATM 46 H19S AR A 1 -6.718 2.324 -3.955 1.00 0.00 H -HETATM 47 C120 AR A 1 -7.263 4.182 -3.051 1.00 0.00 C -HETATM 48 H20R AR A 1 -6.398 4.773 -3.407 1.00 0.00 H -HETATM 49 H20S AR A 1 -7.660 4.537 -2.090 1.00 0.00 H -HETATM 50 H20T AR A 1 -8.087 4.217 -3.762 1.00 0.00 H -HETATM 51 C2 SPM A 2 -2.751 1.445 -2.173 1.00 0.00 C -HETATM 52 HX SPM A 2 -2.411 1.933 -3.109 1.00 0.00 H -HETATM 53 C3 SPM A 2 -3.610 0.222 -2.544 1.00 0.00 C -HETATM 54 HA SPM A 2 -4.294 -0.096 -1.773 1.00 0.00 H -HETATM 55 HB SPM A 2 -3.016 -0.647 -2.687 1.00 0.00 H -HETATM 56 O31 SPM A 2 -4.369 0.442 -3.755 1.00 0.00 O -HETATM 57 P31 SPM A 2 -4.088 -0.441 -4.987 1.00 0.00 P -HETATM 58 O32 SPM A 2 -4.957 -1.876 -4.900 1.00 0.00 O -HETATM 59 C31 SPM A 2 -4.611 -2.764 -3.852 1.00 0.00 C -HETATM 60 H1A SPM A 2 -5.479 -3.105 -3.404 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.947 -2.260 -3.156 1.00 0.00 H -HETATM 62 C32 SPM A 2 -4.078 -4.053 -4.446 1.00 0.00 C -HETATM 63 H2A SPM A 2 -4.802 -4.275 -5.234 1.00 0.00 H -HETATM 64 H2B SPM A 2 -4.103 -4.768 -3.707 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.661 -4.092 -5.058 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.603 -3.443 -6.407 1.00 0.00 C -HETATM 67 H3A SPM A 2 -2.448 -2.382 -6.183 1.00 0.00 H -HETATM 68 H3B SPM A 2 -1.719 -3.890 -6.860 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.521 -3.603 -6.942 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.615 -3.447 -4.207 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.913 -2.432 -3.927 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.489 -3.999 -3.264 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.665 -3.375 -4.711 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.301 -5.497 -5.241 1.00 0.00 C -HETATM 75 H5A SPM A 2 -1.336 -5.541 -5.744 1.00 0.00 H -HETATM 76 H5B SPM A 2 -2.363 -5.994 -4.260 1.00 0.00 H -HETATM 77 H5C SPM A 2 -3.100 -5.806 -5.902 1.00 0.00 H -HETATM 78 O33 SPM A 2 -2.674 -0.781 -4.901 1.00 0.00 O -HETATM 79 O34 SPM A 2 -4.536 0.283 -6.174 1.00 0.00 O -HETATM 80 N11 SPM A 2 -3.497 2.475 -1.393 1.00 0.00 N -HETATM 81 H11 SPM A 2 -3.287 3.438 -1.663 1.00 0.00 H -HETATM 82 C11 SPM A 2 -4.167 2.283 -0.238 1.00 0.00 C -HETATM 83 O12 SPM A 2 -4.403 1.183 0.188 1.00 0.00 O -HETATM 84 C1 SPM A 2 -1.437 1.018 -1.495 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.809 1.881 -1.341 1.00 0.00 H -HETATM 86 O22 SPM A 2 -0.653 0.138 -2.302 1.00 0.00 O -HETATM 87 H22 SPM A 2 -0.741 0.377 -3.273 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.294 -0.733 -0.949 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.090 -0.363 -1.616 1.00 0.00 H +HETATM 3 H16S AR A 1 -7.762 -0.715 0.014 1.00 0.00 H +HETATM 4 C115 AR A 1 -6.929 -2.067 -1.427 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.701 -2.008 -2.485 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.123 -3.176 -0.765 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.907 -4.128 -1.281 1.00 0.00 H +HETATM 8 C113 AR A 1 -7.232 -3.321 0.732 1.00 0.00 C +HETATM 9 H13R AR A 1 -8.219 -3.591 1.087 1.00 0.00 H +HETATM 10 H13S AR A 1 -6.902 -2.381 1.179 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.307 -4.483 1.092 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.355 -5.446 0.433 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.500 -4.458 2.155 1.00 0.00 C +HETATM 14 H11R AR A 1 -4.897 -5.360 2.345 1.00 0.00 H +HETATM 15 C110 AR A 1 -5.210 -3.382 3.210 1.00 0.00 C +HETATM 16 H10R AR A 1 -5.981 -2.549 3.061 1.00 0.00 H +HETATM 17 H10S AR A 1 -4.273 -2.909 3.120 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.233 -3.874 4.644 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.879 -4.714 4.769 1.00 0.00 H +HETATM 20 C18 AR A 1 -4.361 -3.479 5.600 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.363 -3.948 6.580 1.00 0.00 H +HETATM 22 C17 AR A 1 -3.494 -2.214 5.576 1.00 0.00 C +HETATM 23 H7R AR A 1 -3.585 -1.807 4.588 1.00 0.00 H +HETATM 24 H7S AR A 1 -2.456 -2.593 5.714 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.840 -1.165 6.640 1.00 0.00 C +HETATM 26 H6R AR A 1 -4.167 -1.576 7.557 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.872 0.154 6.486 1.00 0.00 C +HETATM 28 H5R AR A 1 -4.145 0.770 7.363 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.480 0.886 5.257 1.00 0.00 C +HETATM 30 H4R AR A 1 -2.913 0.204 4.584 1.00 0.00 H +HETATM 31 H4S AR A 1 -2.791 1.692 5.612 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.650 1.454 4.407 1.00 0.00 C +HETATM 33 H3R AR A 1 -5.500 1.589 5.063 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.979 0.666 3.697 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.339 2.745 3.650 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.313 3.505 4.423 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.078 2.935 2.909 1.00 0.00 H +HETATM 38 C117 AR A 1 -6.146 0.281 -1.008 1.00 0.00 C +HETATM 39 H17R AR A 1 -5.348 0.071 -0.285 1.00 0.00 H +HETATM 40 H17S AR A 1 -5.653 0.335 -1.980 1.00 0.00 H +HETATM 41 C118 AR A 1 -6.662 1.719 -0.707 1.00 0.00 C +HETATM 42 H18R AR A 1 -7.315 2.059 -1.574 1.00 0.00 H +HETATM 43 H18S AR A 1 -7.235 1.705 0.222 1.00 0.00 H +HETATM 44 C119 AR A 1 -5.564 2.795 -0.535 1.00 0.00 C +HETATM 45 H19R AR A 1 -4.797 2.540 0.201 1.00 0.00 H +HETATM 46 H19S AR A 1 -5.042 2.825 -1.470 1.00 0.00 H +HETATM 47 C120 AR A 1 -6.045 4.199 -0.232 1.00 0.00 C +HETATM 48 H20R AR A 1 -5.224 4.821 0.128 1.00 0.00 H +HETATM 49 H20S AR A 1 -6.885 4.184 0.473 1.00 0.00 H +HETATM 50 H20T AR A 1 -6.429 4.590 -1.128 1.00 0.00 H +HETATM 51 C2 SPM A 2 -1.591 1.778 1.210 1.00 0.00 C +HETATM 52 HX SPM A 2 -0.849 2.501 1.512 1.00 0.00 H +HETATM 53 C3 SPM A 2 -0.890 0.420 1.300 1.00 0.00 C +HETATM 54 HA SPM A 2 -0.791 0.259 2.389 1.00 0.00 H +HETATM 55 HB SPM A 2 0.055 0.458 0.742 1.00 0.00 H +HETATM 56 O31 SPM A 2 -1.740 -0.557 0.667 1.00 0.00 O +HETATM 57 P31 SPM A 2 -2.646 -1.462 1.574 1.00 0.00 P +HETATM 58 O32 SPM A 2 -2.840 -2.630 0.558 1.00 0.00 O +HETATM 59 C31 SPM A 2 -3.783 -2.605 -0.447 1.00 0.00 C +HETATM 60 H1A SPM A 2 -4.690 -2.077 -0.009 1.00 0.00 H +HETATM 61 H1B SPM A 2 -4.097 -3.636 -0.805 1.00 0.00 H +HETATM 62 C32 SPM A 2 -3.146 -1.889 -1.650 1.00 0.00 C +HETATM 63 H2A SPM A 2 -2.930 -0.826 -1.367 1.00 0.00 H +HETATM 64 H2B SPM A 2 -3.946 -1.906 -2.367 1.00 0.00 H +HETATM 65 N31 SPM A 2 -1.927 -2.464 -2.225 1.00 0.00 N +HETATM 66 C33 SPM A 2 -0.742 -1.670 -1.822 1.00 0.00 C +HETATM 67 H3A SPM A 2 -0.925 -0.583 -1.959 1.00 0.00 H +HETATM 68 H3B SPM A 2 -0.634 -1.930 -0.752 1.00 0.00 H +HETATM 69 H3C SPM A 2 0.111 -2.034 -2.419 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.731 -3.913 -1.970 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.914 -4.370 -2.549 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.541 -4.020 -0.919 1.00 0.00 H +HETATM 73 H4C SPM A 2 -2.615 -4.411 -2.237 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.072 -2.239 -3.656 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.068 -2.277 -4.128 1.00 0.00 H +HETATM 76 H5B SPM A 2 -2.737 -3.048 -3.980 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.486 -1.242 -3.821 1.00 0.00 H +HETATM 78 O33 SPM A 2 -3.895 -0.749 1.811 1.00 0.00 O +HETATM 79 O34 SPM A 2 -1.873 -2.074 2.661 1.00 0.00 O +HETATM 80 N11 SPM A 2 -2.766 1.758 2.088 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.309 0.876 2.165 1.00 0.00 H +HETATM 82 C11 SPM A 2 -3.080 2.828 2.850 1.00 0.00 C +HETATM 83 O12 SPM A 2 -2.556 3.880 2.581 1.00 0.00 O +HETATM 84 C1 SPM A 2 -2.006 2.041 -0.232 1.00 0.00 C +HETATM 85 HR SPM A 2 -2.856 1.396 -0.483 1.00 0.00 H +HETATM 86 O22 SPM A 2 -2.504 3.366 -0.318 1.00 0.00 O +HETATM 87 H22 SPM A 2 -2.482 3.711 0.620 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -0.870 5.277 -1.731 1.00 0.00 C -HETATM 90 H16R SA B 1 -1.555 4.506 -1.996 1.00 0.00 H -HETATM 91 H16S SA B 1 0.124 4.934 -2.056 1.00 0.00 H -HETATM 92 H16T SA B 1 -1.099 6.258 -2.238 1.00 0.00 H -HETATM 93 C115 SA B 1 -0.810 5.364 -0.271 1.00 0.00 C -HETATM 94 H15R SA B 1 -1.777 5.744 0.009 1.00 0.00 H -HETATM 95 H15S SA B 1 -0.072 6.160 0.006 1.00 0.00 H -HETATM 96 C114 SA B 1 -0.510 4.023 0.443 1.00 0.00 C -HETATM 97 H14R SA B 1 0.342 3.662 0.054 1.00 0.00 H -HETATM 98 H14S SA B 1 -1.320 3.348 0.247 1.00 0.00 H -HETATM 99 C113 SA B 1 -0.242 4.072 1.972 1.00 0.00 C -HETATM 100 H13R SA B 1 -0.908 4.778 2.482 1.00 0.00 H -HETATM 101 H13S SA B 1 0.797 4.390 2.040 1.00 0.00 H -HETATM 102 C112 SA B 1 -0.384 2.670 2.584 1.00 0.00 C -HETATM 103 H12R SA B 1 -1.344 2.217 2.418 1.00 0.00 H -HETATM 104 H12S SA B 1 -0.257 2.742 3.649 1.00 0.00 H -HETATM 105 C111 SA B 1 0.573 1.676 1.915 1.00 0.00 C -HETATM 106 H11R SA B 1 1.526 2.052 2.188 1.00 0.00 H -HETATM 107 H11S SA B 1 0.577 1.636 0.824 1.00 0.00 H -HETATM 108 C110 SA B 1 0.493 0.233 2.390 1.00 0.00 C -HETATM 109 H10R SA B 1 -0.579 -0.030 2.462 1.00 0.00 H -HETATM 110 H10S SA B 1 0.915 0.145 3.371 1.00 0.00 H -HETATM 111 C19 SA B 1 1.315 -0.714 1.447 1.00 0.00 C -HETATM 112 H9R SA B 1 2.284 -0.806 1.884 1.00 0.00 H -HETATM 113 H9S SA B 1 1.389 -0.137 0.548 1.00 0.00 H -HETATM 114 C18 SA B 1 0.722 -2.151 1.220 1.00 0.00 C -HETATM 115 H8R SA B 1 -0.282 -2.132 1.666 1.00 0.00 H -HETATM 116 H8S SA B 1 1.323 -2.848 1.750 1.00 0.00 H -HETATM 117 C17 SA B 1 0.744 -2.604 -0.234 1.00 0.00 C -HETATM 118 H7R SA B 1 1.734 -2.973 -0.560 1.00 0.00 H -HETATM 119 H7S SA B 1 0.497 -1.697 -0.857 1.00 0.00 H -HETATM 120 C16 SA B 1 -0.220 -3.756 -0.508 1.00 0.00 C -HETATM 121 H6R SA B 1 0.124 -4.653 0.034 1.00 0.00 H -HETATM 122 H6S SA B 1 -0.100 -3.929 -1.587 1.00 0.00 H -HETATM 123 C15 SA B 1 -1.706 -3.478 -0.240 1.00 0.00 C -HETATM 124 H5R SA B 1 -1.888 -3.516 0.851 1.00 0.00 H -HETATM 125 H5S SA B 1 -2.332 -4.230 -0.728 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.141 -2.167 -0.842 1.00 0.00 C -HETATM 127 H4R SA B 1 -3.188 -2.212 -1.040 1.00 0.00 H -HETATM 128 H4S SA B 1 -1.694 -2.001 -1.788 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.979 -0.961 0.069 1.00 0.00 C -HETATM 130 H3R SA B 1 -2.056 -1.174 1.126 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.618 0.306 -0.164 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.458 0.892 0.729 1.00 0.00 H +HETATM 89 C116 SA B 1 -2.334 7.514 2.184 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.695 8.338 2.387 1.00 0.00 H +HETATM 91 H16S SA B 1 -2.185 6.798 2.988 1.00 0.00 H +HETATM 92 H16T SA B 1 -3.399 7.807 2.143 1.00 0.00 H +HETATM 93 C115 SA B 1 -2.012 6.802 0.866 1.00 0.00 C +HETATM 94 H15R SA B 1 -2.073 7.517 0.069 1.00 0.00 H +HETATM 95 H15S SA B 1 -2.824 6.041 0.708 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.661 6.106 1.020 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.934 5.118 1.380 1.00 0.00 H +HETATM 98 H14S SA B 1 0.000 6.573 1.770 1.00 0.00 H +HETATM 99 C113 SA B 1 0.035 5.854 -0.323 1.00 0.00 C +HETATM 100 H13R SA B 1 0.394 6.759 -0.750 1.00 0.00 H +HETATM 101 H13S SA B 1 -0.750 5.376 -1.001 1.00 0.00 H +HETATM 102 C112 SA B 1 1.280 4.984 -0.224 1.00 0.00 C +HETATM 103 H12R SA B 1 0.936 4.064 0.297 1.00 0.00 H +HETATM 104 H12S SA B 1 1.969 5.434 0.416 1.00 0.00 H +HETATM 105 C111 SA B 1 1.873 4.443 -1.532 1.00 0.00 C +HETATM 106 H11R SA B 1 1.234 3.736 -2.027 1.00 0.00 H +HETATM 107 H11S SA B 1 2.689 3.827 -1.178 1.00 0.00 H +HETATM 108 C110 SA B 1 2.496 5.363 -2.644 1.00 0.00 C +HETATM 109 H10R SA B 1 2.948 4.708 -3.391 1.00 0.00 H +HETATM 110 H10S SA B 1 3.294 6.041 -2.257 1.00 0.00 H +HETATM 111 C19 SA B 1 1.467 6.234 -3.449 1.00 0.00 C +HETATM 112 H9R SA B 1 1.969 6.843 -4.184 1.00 0.00 H +HETATM 113 H9S SA B 1 0.953 6.927 -2.810 1.00 0.00 H +HETATM 114 C18 SA B 1 0.518 5.406 -4.342 1.00 0.00 C +HETATM 115 H8R SA B 1 1.135 4.531 -4.624 1.00 0.00 H +HETATM 116 H8S SA B 1 0.273 5.896 -5.267 1.00 0.00 H +HETATM 117 C17 SA B 1 -0.734 4.811 -3.748 1.00 0.00 C +HETATM 118 H7R SA B 1 -1.342 5.608 -3.403 1.00 0.00 H +HETATM 119 H7S SA B 1 -0.474 4.199 -2.912 1.00 0.00 H +HETATM 120 C16 SA B 1 -1.535 3.899 -4.696 1.00 0.00 C +HETATM 121 H6R SA B 1 -0.944 3.135 -5.121 1.00 0.00 H +HETATM 122 H6S SA B 1 -1.830 4.530 -5.476 1.00 0.00 H +HETATM 123 C15 SA B 1 -2.671 3.191 -4.030 1.00 0.00 C +HETATM 124 H5R SA B 1 -3.259 2.930 -4.866 1.00 0.00 H +HETATM 125 H5S SA B 1 -3.152 3.819 -3.339 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.359 1.895 -3.281 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.273 1.095 -4.012 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.193 1.748 -2.688 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.001 1.903 -2.559 1.00 0.00 C +HETATM 130 H3R SA B 1 -0.113 1.719 -3.161 1.00 0.00 H +HETATM 131 C12 SA B 1 -0.856 1.962 -1.235 1.00 0.00 C +HETATM 132 H2R SA B 1 0.183 1.838 -0.907 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 1.284 -2.514 -6.026 1.00 0.00 C -HETATM 135 H16R DHA C 1 1.592 -2.765 -7.054 1.00 0.00 H -HETATM 136 C115 DHA C 1 0.346 -1.315 -5.936 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.224 -0.943 -4.913 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.632 -1.691 -6.299 1.00 0.00 H -HETATM 139 C114 DHA C 1 0.928 -0.299 -6.912 1.00 0.00 C -HETATM 140 H14R DHA C 1 1.877 -0.640 -7.322 1.00 0.00 H -HETATM 141 C113 DHA C 1 0.443 0.872 -7.306 1.00 0.00 C -HETATM 142 H13R DHA C 1 0.912 1.381 -8.146 1.00 0.00 H -HETATM 143 C112 DHA C 1 -0.809 1.544 -6.720 1.00 0.00 C -HETATM 144 H12R DHA C 1 -1.682 1.024 -6.997 1.00 0.00 H -HETATM 145 H12S DHA C 1 -0.947 2.515 -7.207 1.00 0.00 H -HETATM 146 C111 DHA C 1 -0.736 1.705 -5.157 1.00 0.00 C -HETATM 147 H11R DHA C 1 -1.329 1.015 -4.586 1.00 0.00 H -HETATM 148 C110 DHA C 1 0.136 2.399 -4.476 1.00 0.00 C -HETATM 149 H10R DHA C 1 0.259 2.276 -3.388 1.00 0.00 H -HETATM 150 C19 DHA C 1 1.187 3.299 -5.078 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.128 4.188 -4.429 1.00 0.00 H -HETATM 152 H9S DHA C 1 0.910 3.540 -6.139 1.00 0.00 H -HETATM 153 C18 DHA C 1 2.616 2.703 -5.042 1.00 0.00 C -HETATM 154 H8R DHA C 1 2.860 2.160 -5.918 1.00 0.00 H -HETATM 155 C17 DHA C 1 3.551 2.865 -4.087 1.00 0.00 C -HETATM 156 H7R DHA C 1 4.557 2.420 -4.282 1.00 0.00 H -HETATM 157 C16 DHA C 1 3.340 3.610 -2.799 1.00 0.00 C -HETATM 158 H6R DHA C 1 2.936 4.559 -2.972 1.00 0.00 H -HETATM 159 H6S DHA C 1 4.282 3.776 -2.289 1.00 0.00 H -HETATM 160 C15 DHA C 1 2.375 2.847 -1.874 1.00 0.00 C -HETATM 161 H5R DHA C 1 1.342 3.143 -1.914 1.00 0.00 H -HETATM 162 C14 DHA C 1 2.694 1.897 -0.993 1.00 0.00 C -HETATM 163 H4R DHA C 1 1.898 1.445 -0.398 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.109 1.368 -0.841 1.00 0.00 C -HETATM 165 H3R DHA C 1 4.714 2.051 -0.254 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.642 1.275 -1.793 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.137 0.032 -0.139 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.053 0.179 0.936 1.00 0.00 H -HETATM 169 H2S DHA C 1 3.276 -0.562 -0.444 1.00 0.00 H -HETATM 170 C117 DHA C 1 1.985 -3.172 -5.079 1.00 0.00 C -HETATM 171 H17R DHA C 1 2.649 -3.971 -5.362 1.00 0.00 H -HETATM 172 C118 DHA C 1 2.048 -2.892 -3.603 1.00 0.00 C -HETATM 173 H18R DHA C 1 1.260 -3.362 -3.153 1.00 0.00 H -HETATM 174 H18S DHA C 1 2.922 -3.345 -3.209 1.00 0.00 H -HETATM 175 C119 DHA C 1 1.984 -1.450 -3.285 1.00 0.00 C -HETATM 176 H19R DHA C 1 1.073 -1.120 -2.834 1.00 0.00 H -HETATM 177 C120 DHA C 1 2.899 -0.519 -3.599 1.00 0.00 C -HETATM 178 H20R DHA C 1 2.601 0.469 -3.314 1.00 0.00 H -HETATM 179 C121 DHA C 1 4.289 -0.746 -4.164 1.00 0.00 C -HETATM 180 H21R DHA C 1 5.062 -0.209 -3.648 1.00 0.00 H -HETATM 181 H21S DHA C 1 4.583 -1.783 -4.163 1.00 0.00 H -HETATM 182 C122 DHA C 1 4.475 -0.315 -5.617 1.00 0.00 C -HETATM 183 H22R DHA C 1 5.443 -0.535 -6.056 1.00 0.00 H -HETATM 184 H22S DHA C 1 4.330 0.757 -5.782 1.00 0.00 H -HETATM 185 H22T DHA C 1 3.729 -0.823 -6.293 1.00 0.00 H -HETATM 186 C2 SPM C 2 4.683 -2.699 0.976 1.00 0.00 C -HETATM 187 HX SPM C 2 3.686 -2.318 1.000 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.496 -4.239 0.618 1.00 0.00 C -HETATM 189 HA SPM C 2 5.162 -4.990 1.203 1.00 0.00 H -HETATM 190 HB SPM C 2 4.701 -4.322 -0.475 1.00 0.00 H -HETATM 191 O31 SPM C 2 3.128 -4.659 0.825 1.00 0.00 O -HETATM 192 P31 SPM C 2 2.698 -5.301 2.201 1.00 0.00 P -HETATM 193 O32 SPM C 2 1.105 -5.539 2.138 1.00 0.00 O -HETATM 194 C31 SPM C 2 0.460 -6.273 3.239 1.00 0.00 C -HETATM 195 H1A SPM C 2 1.038 -7.232 3.320 1.00 0.00 H -HETATM 196 H1B SPM C 2 -0.536 -6.405 2.849 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.516 -5.473 4.558 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.585 -5.411 4.727 1.00 0.00 H -HETATM 199 H2B SPM C 2 0.094 -6.059 5.387 1.00 0.00 H -HETATM 200 N31 SPM C 2 -0.151 -4.128 4.631 1.00 0.00 N -HETATM 201 C33 SPM C 2 -0.925 -3.741 3.453 1.00 0.00 C -HETATM 202 H3A SPM C 2 -0.307 -3.848 2.548 1.00 0.00 H -HETATM 203 H3B SPM C 2 -1.808 -4.401 3.420 1.00 0.00 H -HETATM 204 H3C SPM C 2 -1.208 -2.681 3.640 1.00 0.00 H -HETATM 205 C34 SPM C 2 -1.105 -4.137 5.673 1.00 0.00 C -HETATM 206 H4A SPM C 2 -1.435 -3.099 5.861 1.00 0.00 H -HETATM 207 H4B SPM C 2 -1.878 -4.802 5.353 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.575 -4.580 6.545 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.838 -3.110 5.006 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.398 -3.366 5.900 1.00 0.00 H -HETATM 211 H5B SPM C 2 1.484 -3.092 4.139 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.367 -2.169 5.041 1.00 0.00 H -HETATM 213 O33 SPM C 2 2.904 -4.301 3.262 1.00 0.00 O -HETATM 214 O34 SPM C 2 3.263 -6.617 2.296 1.00 0.00 O -HETATM 215 N11 SPM C 2 5.533 -1.994 -0.011 1.00 0.00 N -HETATM 216 H11 SPM C 2 6.505 -2.356 -0.130 1.00 0.00 H -HETATM 217 C11 SPM C 2 5.357 -0.758 -0.538 1.00 0.00 C -HETATM 218 O12 SPM C 2 6.226 -0.310 -1.233 1.00 0.00 O -HETATM 219 C1 SPM C 2 5.309 -2.592 2.412 1.00 0.00 C -HETATM 220 HR SPM C 2 5.012 -3.447 2.948 1.00 0.00 H -HETATM 221 O22 SPM C 2 6.740 -2.524 2.397 1.00 0.00 O -HETATM 222 H22 SPM C 2 7.005 -2.650 3.339 1.00 0.00 H +HETATM 134 C116 DHA C 1 3.463 -6.351 -3.799 1.00 0.00 C +HETATM 135 H16R DHA C 1 3.474 -7.407 -3.864 1.00 0.00 H +HETATM 136 C115 DHA C 1 2.334 -5.806 -4.737 1.00 0.00 C +HETATM 137 H15R DHA C 1 1.725 -6.567 -5.221 1.00 0.00 H +HETATM 138 H15S DHA C 1 2.810 -5.289 -5.570 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.432 -4.829 -4.002 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.264 -5.029 -2.918 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.835 -3.748 -4.484 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.277 -3.105 -3.804 1.00 0.00 H +HETATM 143 C112 DHA C 1 0.898 -3.175 -5.868 1.00 0.00 C +HETATM 144 H12R DHA C 1 0.165 -3.727 -6.482 1.00 0.00 H +HETATM 145 H12S DHA C 1 1.891 -3.391 -6.320 1.00 0.00 H +HETATM 146 C111 DHA C 1 0.589 -1.709 -5.971 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.123 -1.399 -6.738 1.00 0.00 H +HETATM 148 C110 DHA C 1 1.028 -0.769 -5.138 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.728 0.270 -5.338 1.00 0.00 H +HETATM 150 C19 DHA C 1 1.977 -0.929 -3.995 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.977 -0.770 -4.271 1.00 0.00 H +HETATM 152 H9S DHA C 1 1.963 -1.886 -3.575 1.00 0.00 H +HETATM 153 C18 DHA C 1 1.727 0.162 -3.012 1.00 0.00 C +HETATM 154 H8R DHA C 1 1.087 -0.079 -2.125 1.00 0.00 H +HETATM 155 C17 DHA C 1 2.396 1.308 -2.968 1.00 0.00 C +HETATM 156 H7R DHA C 1 2.289 1.977 -2.163 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.190 1.919 -4.124 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.586 2.735 -4.415 1.00 0.00 H +HETATM 159 H6S DHA C 1 3.304 1.266 -4.955 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.630 2.324 -3.672 1.00 0.00 C +HETATM 161 H5R DHA C 1 4.777 3.394 -3.612 1.00 0.00 H +HETATM 162 C14 DHA C 1 5.550 1.620 -2.997 1.00 0.00 C +HETATM 163 H4R DHA C 1 6.386 2.191 -2.606 1.00 0.00 H +HETATM 164 C13 DHA C 1 5.690 0.071 -3.022 1.00 0.00 C +HETATM 165 H3R DHA C 1 6.744 -0.247 -3.135 1.00 0.00 H +HETATM 166 H3S DHA C 1 5.155 -0.419 -3.877 1.00 0.00 H +HETATM 167 C12 DHA C 1 5.145 -0.501 -1.733 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.189 -0.051 -1.631 1.00 0.00 H +HETATM 169 H2S DHA C 1 4.881 -1.548 -1.830 1.00 0.00 H +HETATM 170 C117 DHA C 1 4.397 -5.673 -3.165 1.00 0.00 C +HETATM 171 H17R DHA C 1 5.152 -6.197 -2.634 1.00 0.00 H +HETATM 172 C118 DHA C 1 4.452 -4.202 -3.108 1.00 0.00 C +HETATM 173 H18R DHA C 1 3.582 -3.818 -3.579 1.00 0.00 H +HETATM 174 H18S DHA C 1 4.338 -3.978 -2.068 1.00 0.00 H +HETATM 175 C119 DHA C 1 5.646 -3.555 -3.578 1.00 0.00 C +HETATM 176 H19R DHA C 1 6.439 -3.560 -2.790 1.00 0.00 H +HETATM 177 C120 DHA C 1 5.895 -3.029 -4.761 1.00 0.00 C +HETATM 178 H20R DHA C 1 6.837 -2.570 -4.984 1.00 0.00 H +HETATM 179 C121 DHA C 1 4.902 -2.931 -5.915 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.063 -3.704 -6.637 1.00 0.00 H +HETATM 181 H21S DHA C 1 3.955 -3.050 -5.507 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.048 -1.576 -6.736 1.00 0.00 C +HETATM 183 H22R DHA C 1 4.113 -1.407 -7.238 1.00 0.00 H +HETATM 184 H22S DHA C 1 5.875 -1.602 -7.448 1.00 0.00 H +HETATM 185 H22T DHA C 1 5.278 -0.745 -6.060 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.298 -1.238 1.099 1.00 0.00 C +HETATM 187 HX SPM C 2 3.646 -0.812 0.309 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.202 -2.789 1.110 1.00 0.00 C +HETATM 189 HA SPM C 2 3.895 -3.213 2.015 1.00 0.00 H +HETATM 190 HB SPM C 2 5.246 -3.160 0.971 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.424 -3.379 0.041 1.00 0.00 O +HETATM 192 P31 SPM C 2 1.834 -3.079 -0.022 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.365 -3.312 1.455 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.552 -4.601 2.118 1.00 0.00 C +HETATM 195 H1A SPM C 2 2.476 -4.559 2.696 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.563 -5.425 1.403 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.401 -4.796 3.113 1.00 0.00 C +HETATM 198 H2A SPM C 2 0.064 -3.765 3.350 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.836 -5.240 3.959 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.791 -5.540 2.607 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.595 -6.985 2.564 1.00 0.00 C +HETATM 202 H3A SPM C 2 0.144 -7.043 1.755 1.00 0.00 H +HETATM 203 H3B SPM C 2 -0.269 -7.272 3.544 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.576 -7.393 2.288 1.00 0.00 H +HETATM 205 C34 SPM C 2 -1.909 -5.264 3.515 1.00 0.00 C +HETATM 206 H4A SPM C 2 -2.078 -4.158 3.476 1.00 0.00 H +HETATM 207 H4B SPM C 2 -2.822 -5.721 3.089 1.00 0.00 H +HETATM 208 H4C SPM C 2 -1.738 -5.544 4.542 1.00 0.00 H +HETATM 209 C35 SPM C 2 -1.112 -5.051 1.239 1.00 0.00 C +HETATM 210 H5A SPM C 2 -1.928 -5.619 0.851 1.00 0.00 H +HETATM 211 H5B SPM C 2 -1.468 -4.010 1.320 1.00 0.00 H +HETATM 212 H5C SPM C 2 -0.265 -5.090 0.538 1.00 0.00 H +HETATM 213 O33 SPM C 2 1.133 -4.101 -0.859 1.00 0.00 O +HETATM 214 O34 SPM C 2 1.628 -1.659 -0.360 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.612 -0.762 0.690 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.301 -0.621 1.433 1.00 0.00 H +HETATM 217 C11 SPM C 2 6.057 -0.416 -0.541 1.00 0.00 C +HETATM 218 O12 SPM C 2 7.252 -0.214 -0.599 1.00 0.00 O +HETATM 219 C1 SPM C 2 3.907 -0.598 2.462 1.00 0.00 C +HETATM 220 HR SPM C 2 3.729 0.475 2.275 1.00 0.00 H +HETATM 221 O22 SPM C 2 4.910 -0.817 3.416 1.00 0.00 O +HETATM 222 H22 SPM C 2 4.636 -1.684 3.826 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 3.473 4.424 1.476 1.00 0.00 C -HETATM 225 H16R SA D 1 2.594 4.301 0.857 1.00 0.00 H -HETATM 226 H16S SA D 1 3.319 5.139 2.313 1.00 0.00 H -HETATM 227 H16T SA D 1 3.610 3.428 1.944 1.00 0.00 H -HETATM 228 C115 SA D 1 4.666 4.760 0.593 1.00 0.00 C -HETATM 229 H15R SA D 1 4.586 5.800 0.230 1.00 0.00 H -HETATM 230 H15S SA D 1 4.833 4.177 -0.289 1.00 0.00 H -HETATM 231 C114 SA D 1 5.986 4.608 1.365 1.00 0.00 C -HETATM 232 H14R SA D 1 5.819 5.097 2.334 1.00 0.00 H -HETATM 233 H14S SA D 1 6.740 5.214 0.858 1.00 0.00 H -HETATM 234 C113 SA D 1 6.365 3.152 1.532 1.00 0.00 C -HETATM 235 H13R SA D 1 6.685 2.815 0.567 1.00 0.00 H -HETATM 236 H13S SA D 1 5.606 2.443 1.857 1.00 0.00 H -HETATM 237 C112 SA D 1 7.581 2.822 2.459 1.00 0.00 C -HETATM 238 H12R SA D 1 8.345 3.614 2.394 1.00 0.00 H -HETATM 239 H12S SA D 1 8.063 1.973 2.125 1.00 0.00 H -HETATM 240 C111 SA D 1 7.289 2.511 3.972 1.00 0.00 C -HETATM 241 H11R SA D 1 8.245 2.438 4.489 1.00 0.00 H -HETATM 242 H11S SA D 1 6.838 1.485 4.015 1.00 0.00 H -HETATM 243 C110 SA D 1 6.290 3.386 4.693 1.00 0.00 C -HETATM 244 H10R SA D 1 5.444 3.433 4.077 1.00 0.00 H -HETATM 245 H10S SA D 1 6.629 4.393 4.679 1.00 0.00 H -HETATM 246 C19 SA D 1 5.961 2.853 6.073 1.00 0.00 C -HETATM 247 H9R SA D 1 6.743 3.260 6.714 1.00 0.00 H -HETATM 248 H9S SA D 1 5.978 1.757 6.113 1.00 0.00 H -HETATM 249 C18 SA D 1 4.697 3.383 6.657 1.00 0.00 C -HETATM 250 H8R SA D 1 4.587 4.422 6.416 1.00 0.00 H -HETATM 251 H8S SA D 1 4.791 3.305 7.767 1.00 0.00 H -HETATM 252 C17 SA D 1 3.398 2.617 6.410 1.00 0.00 C -HETATM 253 H7R SA D 1 2.666 3.186 6.991 1.00 0.00 H -HETATM 254 H7S SA D 1 3.524 1.668 6.911 1.00 0.00 H -HETATM 255 C16 SA D 1 3.006 2.345 5.001 1.00 0.00 C -HETATM 256 H6R SA D 1 3.114 3.231 4.327 1.00 0.00 H -HETATM 257 H6S SA D 1 1.939 2.127 4.985 1.00 0.00 H -HETATM 258 C15 SA D 1 3.699 1.133 4.305 1.00 0.00 C -HETATM 259 H5R SA D 1 4.781 1.191 4.299 1.00 0.00 H -HETATM 260 H5S SA D 1 3.375 1.125 3.186 1.00 0.00 H -HETATM 261 C14 SA D 1 3.306 -0.220 4.879 1.00 0.00 C -HETATM 262 H4R SA D 1 2.175 -0.309 4.859 1.00 0.00 H -HETATM 263 H4S SA D 1 3.573 -0.241 5.907 1.00 0.00 H -HETATM 264 C13 SA D 1 3.930 -1.421 4.174 1.00 0.00 C -HETATM 265 H3R SA D 1 3.444 -2.371 4.405 1.00 0.00 H -HETATM 266 C12 SA D 1 4.879 -1.383 3.230 1.00 0.00 C -HETATM 267 H2R SA D 1 5.351 -0.453 2.919 1.00 0.00 H +HETATM 224 C116 SA D 1 7.974 3.476 -0.748 1.00 0.00 C +HETATM 225 H16R SA D 1 7.470 4.391 -1.114 1.00 0.00 H +HETATM 226 H16S SA D 1 7.941 2.628 -1.368 1.00 0.00 H +HETATM 227 H16T SA D 1 9.019 3.768 -0.550 1.00 0.00 H +HETATM 228 C115 SA D 1 7.428 2.905 0.634 1.00 0.00 C +HETATM 229 H15R SA D 1 7.748 3.595 1.430 1.00 0.00 H +HETATM 230 H15S SA D 1 7.866 1.921 0.757 1.00 0.00 H +HETATM 231 C114 SA D 1 5.888 2.760 0.620 1.00 0.00 C +HETATM 232 H14R SA D 1 5.587 1.893 0.035 1.00 0.00 H +HETATM 233 H14S SA D 1 5.487 3.651 0.061 1.00 0.00 H +HETATM 234 C113 SA D 1 5.224 2.809 1.967 1.00 0.00 C +HETATM 235 H13R SA D 1 5.757 3.601 2.566 1.00 0.00 H +HETATM 236 H13S SA D 1 5.498 1.906 2.493 1.00 0.00 H +HETATM 237 C112 SA D 1 3.700 3.127 1.828 1.00 0.00 C +HETATM 238 H12R SA D 1 3.172 2.324 1.273 1.00 0.00 H +HETATM 239 H12S SA D 1 3.592 4.130 1.302 1.00 0.00 H +HETATM 240 C111 SA D 1 3.121 3.284 3.239 1.00 0.00 C +HETATM 241 H11R SA D 1 3.827 3.791 3.876 1.00 0.00 H +HETATM 242 H11S SA D 1 3.080 2.309 3.762 1.00 0.00 H +HETATM 243 C110 SA D 1 1.724 4.067 3.083 1.00 0.00 C +HETATM 244 H10R SA D 1 1.151 3.596 2.296 1.00 0.00 H +HETATM 245 H10S SA D 1 1.882 5.075 2.788 1.00 0.00 H +HETATM 246 C19 SA D 1 0.897 4.080 4.425 1.00 0.00 C +HETATM 247 H9R SA D 1 0.107 4.786 4.262 1.00 0.00 H +HETATM 248 H9S SA D 1 1.483 4.333 5.301 1.00 0.00 H +HETATM 249 C18 SA D 1 0.028 2.776 4.750 1.00 0.00 C +HETATM 250 H8R SA D 1 -0.554 2.482 3.841 1.00 0.00 H +HETATM 251 H8S SA D 1 -0.677 2.970 5.513 1.00 0.00 H +HETATM 252 C17 SA D 1 0.793 1.510 5.121 1.00 0.00 C +HETATM 253 H7R SA D 1 1.548 1.800 5.918 1.00 0.00 H +HETATM 254 H7S SA D 1 1.399 1.154 4.290 1.00 0.00 H +HETATM 255 C16 SA D 1 -0.109 0.392 5.548 1.00 0.00 C +HETATM 256 H6R SA D 1 -0.708 0.098 4.732 1.00 0.00 H +HETATM 257 H6S SA D 1 -0.747 0.807 6.310 1.00 0.00 H +HETATM 258 C15 SA D 1 0.605 -0.870 6.077 1.00 0.00 C +HETATM 259 H5R SA D 1 1.309 -0.574 6.839 1.00 0.00 H +HETATM 260 H5S SA D 1 -0.196 -1.500 6.498 1.00 0.00 H +HETATM 261 C14 SA D 1 1.187 -1.801 4.915 1.00 0.00 C +HETATM 262 H4R SA D 1 1.478 -2.731 5.411 1.00 0.00 H +HETATM 263 H4S SA D 1 0.347 -1.975 4.196 1.00 0.00 H +HETATM 264 C13 SA D 1 2.443 -1.265 4.333 1.00 0.00 C +HETATM 265 H3R SA D 1 3.239 -0.785 4.992 1.00 0.00 H +HETATM 266 C12 SA D 1 2.608 -1.143 3.050 1.00 0.00 C +HETATM 267 H2R SA D 1 1.835 -1.350 2.312 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 2 -HETATM 1 C116 AR A 1 -7.985 -0.927 -1.550 1.00 0.00 C -HETATM 2 H16R AR A 1 -8.832 -1.073 -2.122 1.00 0.00 H -HETATM 3 H16S AR A 1 -8.432 -0.717 -0.565 1.00 0.00 H -HETATM 4 C115 AR A 1 -7.159 -2.225 -1.515 1.00 0.00 C -HETATM 5 H15R AR A 1 -7.499 -2.954 -2.264 1.00 0.00 H -HETATM 6 C114 AR A 1 -6.191 -2.580 -0.630 1.00 0.00 C -HETATM 7 H14R AR A 1 -5.671 -3.549 -0.737 1.00 0.00 H -HETATM 8 C113 AR A 1 -5.706 -1.712 0.559 1.00 0.00 C -HETATM 9 H13R AR A 1 -5.980 -0.685 0.433 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.657 -1.580 0.535 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.220 -2.214 1.925 1.00 0.00 C -HETATM 12 H12R AR A 1 -7.234 -2.585 2.022 1.00 0.00 H -HETATM 13 C111 AR A 1 -5.481 -2.234 3.043 1.00 0.00 C -HETATM 14 H11R AR A 1 -5.931 -2.559 3.972 1.00 0.00 H -HETATM 15 C110 AR A 1 -3.986 -1.841 3.188 1.00 0.00 C -HETATM 16 H10R AR A 1 -3.635 -1.079 2.557 1.00 0.00 H -HETATM 17 H10S AR A 1 -3.417 -2.675 2.806 1.00 0.00 H -HETATM 18 C19 AR A 1 -3.645 -1.532 4.655 1.00 0.00 C -HETATM 19 H9R AR A 1 -4.080 -2.215 5.312 1.00 0.00 H -HETATM 20 C18 AR A 1 -2.998 -0.499 5.181 1.00 0.00 C -HETATM 21 H8R AR A 1 -3.061 -0.414 6.255 1.00 0.00 H -HETATM 22 C17 AR A 1 -2.332 0.700 4.571 1.00 0.00 C -HETATM 23 H7R AR A 1 -2.376 0.631 3.504 1.00 0.00 H -HETATM 24 H7S AR A 1 -1.293 0.774 4.875 1.00 0.00 H -HETATM 25 C16 AR A 1 -3.036 1.962 5.066 1.00 0.00 C -HETATM 26 H6R AR A 1 -2.880 2.224 6.111 1.00 0.00 H -HETATM 27 C15 AR A 1 -3.879 2.746 4.356 1.00 0.00 C -HETATM 28 H5R AR A 1 -4.358 3.606 4.913 1.00 0.00 H -HETATM 29 C14 AR A 1 -4.423 2.561 2.967 1.00 0.00 C -HETATM 30 H4R AR A 1 -5.496 2.601 3.137 1.00 0.00 H -HETATM 31 H4S AR A 1 -4.185 1.618 2.529 1.00 0.00 H -HETATM 32 C13 AR A 1 -3.942 3.653 1.962 1.00 0.00 C -HETATM 33 H3R AR A 1 -2.916 3.572 2.063 1.00 0.00 H -HETATM 34 H3S AR A 1 -4.394 4.544 2.370 1.00 0.00 H -HETATM 35 C12 AR A 1 -4.522 3.417 0.510 1.00 0.00 C -HETATM 36 H2R AR A 1 -4.363 4.276 -0.087 1.00 0.00 H -HETATM 37 H2S AR A 1 -5.629 3.351 0.629 1.00 0.00 H -HETATM 38 C117 AR A 1 -7.141 0.322 -2.116 1.00 0.00 C -HETATM 39 H17R AR A 1 -6.411 0.522 -1.433 1.00 0.00 H -HETATM 40 H17S AR A 1 -6.512 0.036 -2.995 1.00 0.00 H -HETATM 41 C118 AR A 1 -7.880 1.629 -2.446 1.00 0.00 C -HETATM 42 H18R AR A 1 -8.604 1.397 -3.170 1.00 0.00 H -HETATM 43 H18S AR A 1 -8.308 2.066 -1.552 1.00 0.00 H -HETATM 44 C119 AR A 1 -6.961 2.680 -3.098 1.00 0.00 C -HETATM 45 H19R AR A 1 -5.925 2.610 -2.702 1.00 0.00 H -HETATM 46 H19S AR A 1 -6.724 2.392 -4.146 1.00 0.00 H -HETATM 47 C120 AR A 1 -7.395 4.089 -2.999 1.00 0.00 C -HETATM 48 H20R AR A 1 -6.576 4.742 -3.282 1.00 0.00 H -HETATM 49 H20S AR A 1 -7.606 4.328 -1.945 1.00 0.00 H -HETATM 50 H20T AR A 1 -8.192 4.263 -3.689 1.00 0.00 H -HETATM 51 C2 SPM A 2 -2.770 1.475 -2.275 1.00 0.00 C -HETATM 52 HX SPM A 2 -2.468 1.977 -3.213 1.00 0.00 H -HETATM 53 C3 SPM A 2 -3.671 0.273 -2.562 1.00 0.00 C -HETATM 54 HA SPM A 2 -4.363 0.038 -1.766 1.00 0.00 H -HETATM 55 HB SPM A 2 -3.093 -0.595 -2.726 1.00 0.00 H -HETATM 56 O31 SPM A 2 -4.389 0.456 -3.816 1.00 0.00 O -HETATM 57 P31 SPM A 2 -3.902 -0.358 -5.086 1.00 0.00 P -HETATM 58 O32 SPM A 2 -4.658 -1.729 -4.960 1.00 0.00 O -HETATM 59 C31 SPM A 2 -4.398 -2.732 -3.941 1.00 0.00 C -HETATM 60 H1A SPM A 2 -5.366 -2.892 -3.514 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.662 -2.361 -3.183 1.00 0.00 H -HETATM 62 C32 SPM A 2 -3.988 -4.041 -4.674 1.00 0.00 C -HETATM 63 H2A SPM A 2 -4.706 -4.458 -5.482 1.00 0.00 H -HETATM 64 H2B SPM A 2 -4.040 -4.780 -3.908 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.619 -4.099 -5.334 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.557 -3.358 -6.589 1.00 0.00 C -HETATM 67 H3A SPM A 2 -2.753 -2.254 -6.344 1.00 0.00 H -HETATM 68 H3B SPM A 2 -1.584 -3.446 -7.122 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.316 -3.756 -7.240 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.618 -3.558 -4.403 1.00 0.00 C -HETATM 71 H4A SPM A 2 -2.009 -2.582 -4.164 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.722 -4.199 -3.547 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.645 -3.545 -4.818 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.372 -5.540 -5.566 1.00 0.00 C -HETATM 75 H5A SPM A 2 -1.561 -5.719 -6.319 1.00 0.00 H -HETATM 76 H5B SPM A 2 -2.081 -6.118 -4.681 1.00 0.00 H -HETATM 77 H5C SPM A 2 -3.301 -5.862 -5.956 1.00 0.00 H -HETATM 78 O33 SPM A 2 -2.430 -0.706 -4.945 1.00 0.00 O -HETATM 79 O34 SPM A 2 -4.391 0.302 -6.301 1.00 0.00 O -HETATM 80 N11 SPM A 2 -3.422 2.475 -1.447 1.00 0.00 N -HETATM 81 H11 SPM A 2 -3.334 3.434 -1.783 1.00 0.00 H -HETATM 82 C11 SPM A 2 -4.014 2.231 -0.234 1.00 0.00 C -HETATM 83 O12 SPM A 2 -4.317 1.131 0.228 1.00 0.00 O -HETATM 84 C1 SPM A 2 -1.410 0.856 -1.649 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.716 1.713 -1.525 1.00 0.00 H -HETATM 86 O22 SPM A 2 -0.769 -0.164 -2.479 1.00 0.00 O -HETATM 87 H22 SPM A 2 -1.198 -0.150 -3.390 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.381 -0.665 -0.714 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.196 -0.177 -1.194 1.00 0.00 H +HETATM 3 H16S AR A 1 -7.579 -0.743 0.349 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.012 -2.007 -1.374 1.00 0.00 C +HETATM 5 H15R AR A 1 -6.702 -1.954 -2.406 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.063 -3.159 -0.755 1.00 0.00 C +HETATM 7 H14R AR A 1 -6.792 -4.024 -1.445 1.00 0.00 H +HETATM 8 C113 AR A 1 -7.345 -3.400 0.683 1.00 0.00 C +HETATM 9 H13R AR A 1 -8.393 -3.725 0.852 1.00 0.00 H +HETATM 10 H13S AR A 1 -7.206 -2.498 1.282 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.420 -4.452 1.113 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.313 -5.374 0.422 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.730 -4.424 2.252 1.00 0.00 C +HETATM 14 H11R AR A 1 -5.132 -5.284 2.438 1.00 0.00 H +HETATM 15 C110 AR A 1 -5.688 -3.274 3.262 1.00 0.00 C +HETATM 16 H10R AR A 1 -6.590 -2.595 3.242 1.00 0.00 H +HETATM 17 H10S AR A 1 -4.816 -2.683 3.033 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.518 -3.866 4.641 1.00 0.00 C +HETATM 19 H9R AR A 1 -6.119 -4.737 4.780 1.00 0.00 H +HETATM 20 C18 AR A 1 -4.637 -3.464 5.537 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.498 -4.024 6.418 1.00 0.00 H +HETATM 22 C17 AR A 1 -3.652 -2.314 5.435 1.00 0.00 C +HETATM 23 H7R AR A 1 -3.775 -1.848 4.496 1.00 0.00 H +HETATM 24 H7S AR A 1 -2.638 -2.563 5.575 1.00 0.00 H +HETATM 25 C16 AR A 1 -3.981 -1.212 6.452 1.00 0.00 C +HETATM 26 H6R AR A 1 -4.324 -1.675 7.384 1.00 0.00 H +HETATM 27 C15 AR A 1 -3.931 0.072 6.355 1.00 0.00 C +HETATM 28 H5R AR A 1 -4.221 0.658 7.257 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.570 0.854 5.172 1.00 0.00 C +HETATM 30 H4R AR A 1 -2.965 0.256 4.520 1.00 0.00 H +HETATM 31 H4S AR A 1 -2.897 1.679 5.382 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.741 1.449 4.361 1.00 0.00 C +HETATM 33 H3R AR A 1 -5.535 1.668 5.045 1.00 0.00 H +HETATM 34 H3S AR A 1 -5.122 0.706 3.630 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.392 2.733 3.595 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.369 3.593 4.315 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.189 2.933 2.786 1.00 0.00 H +HETATM 38 C117 AR A 1 -6.173 0.348 -0.814 1.00 0.00 C +HETATM 39 H17R AR A 1 -5.342 0.089 -0.152 1.00 0.00 H +HETATM 40 H17S AR A 1 -5.766 0.415 -1.813 1.00 0.00 H +HETATM 41 C118 AR A 1 -6.609 1.731 -0.403 1.00 0.00 C +HETATM 42 H18R AR A 1 -7.474 2.034 -1.004 1.00 0.00 H +HETATM 43 H18S AR A 1 -7.010 1.778 0.587 1.00 0.00 H +HETATM 44 C119 AR A 1 -5.494 2.767 -0.478 1.00 0.00 C +HETATM 45 H19R AR A 1 -4.683 2.553 0.288 1.00 0.00 H +HETATM 46 H19S AR A 1 -4.998 2.659 -1.409 1.00 0.00 H +HETATM 47 C120 AR A 1 -5.924 4.228 -0.278 1.00 0.00 C +HETATM 48 H20R AR A 1 -5.072 4.906 -0.464 1.00 0.00 H +HETATM 49 H20S AR A 1 -6.246 4.420 0.774 1.00 0.00 H +HETATM 50 H20T AR A 1 -6.720 4.463 -0.970 1.00 0.00 H +HETATM 51 C2 SPM A 2 -1.593 1.667 1.194 1.00 0.00 C +HETATM 52 HX SPM A 2 -0.864 2.366 1.521 1.00 0.00 H +HETATM 53 C3 SPM A 2 -0.803 0.330 1.078 1.00 0.00 C +HETATM 54 HA SPM A 2 -0.424 -0.126 2.026 1.00 0.00 H +HETATM 55 HB SPM A 2 0.142 0.379 0.460 1.00 0.00 H +HETATM 56 O31 SPM A 2 -1.673 -0.661 0.538 1.00 0.00 O +HETATM 57 P31 SPM A 2 -2.634 -1.549 1.418 1.00 0.00 P +HETATM 58 O32 SPM A 2 -3.004 -2.619 0.371 1.00 0.00 O +HETATM 59 C31 SPM A 2 -3.946 -2.380 -0.635 1.00 0.00 C +HETATM 60 H1A SPM A 2 -4.774 -1.792 -0.158 1.00 0.00 H +HETATM 61 H1B SPM A 2 -4.373 -3.252 -1.041 1.00 0.00 H +HETATM 62 C32 SPM A 2 -3.219 -1.657 -1.752 1.00 0.00 C +HETATM 63 H2A SPM A 2 -2.717 -0.864 -1.211 1.00 0.00 H +HETATM 64 H2B SPM A 2 -3.872 -1.252 -2.458 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.068 -2.271 -2.477 1.00 0.00 N +HETATM 66 C33 SPM A 2 -0.803 -1.611 -2.214 1.00 0.00 C +HETATM 67 H3A SPM A 2 -0.998 -0.568 -2.467 1.00 0.00 H +HETATM 68 H3B SPM A 2 -0.587 -1.737 -1.180 1.00 0.00 H +HETATM 69 H3C SPM A 2 0.010 -2.068 -2.742 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.917 -3.786 -2.215 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.893 -4.125 -2.407 1.00 0.00 H +HETATM 72 H4B SPM A 2 -2.087 -3.934 -1.199 1.00 0.00 H +HETATM 73 H4C SPM A 2 -2.663 -4.254 -2.836 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.341 -2.112 -3.926 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.502 -2.481 -4.486 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.204 -2.723 -4.233 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.390 -1.031 -4.159 1.00 0.00 H +HETATM 78 O33 SPM A 2 -3.822 -0.740 1.752 1.00 0.00 O +HETATM 79 O34 SPM A 2 -1.878 -2.181 2.507 1.00 0.00 O +HETATM 80 N11 SPM A 2 -2.729 1.736 2.125 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.292 0.886 2.200 1.00 0.00 H +HETATM 82 C11 SPM A 2 -3.036 2.779 2.950 1.00 0.00 C +HETATM 83 O12 SPM A 2 -2.444 3.791 2.821 1.00 0.00 O +HETATM 84 C1 SPM A 2 -2.053 2.200 -0.206 1.00 0.00 C +HETATM 85 HR SPM A 2 -2.922 1.661 -0.505 1.00 0.00 H +HETATM 86 O22 SPM A 2 -2.303 3.587 -0.025 1.00 0.00 O +HETATM 87 H22 SPM A 2 -2.698 3.765 0.859 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -0.757 5.431 -1.727 1.00 0.00 C -HETATM 90 H16R SA B 1 -1.680 4.897 -1.998 1.00 0.00 H -HETATM 91 H16S SA B 1 0.128 4.888 -2.058 1.00 0.00 H -HETATM 92 H16T SA B 1 -0.727 6.506 -2.101 1.00 0.00 H -HETATM 93 C115 SA B 1 -0.586 5.451 -0.247 1.00 0.00 C -HETATM 94 H15R SA B 1 -1.436 5.944 0.139 1.00 0.00 H -HETATM 95 H15S SA B 1 0.354 5.999 -0.184 1.00 0.00 H -HETATM 96 C114 SA B 1 -0.375 4.047 0.438 1.00 0.00 C -HETATM 97 H14R SA B 1 0.460 3.631 0.036 1.00 0.00 H -HETATM 98 H14S SA B 1 -1.285 3.415 0.308 1.00 0.00 H -HETATM 99 C113 SA B 1 -0.216 4.107 1.980 1.00 0.00 C -HETATM 100 H13R SA B 1 -0.917 4.825 2.361 1.00 0.00 H -HETATM 101 H13S SA B 1 0.762 4.536 2.226 1.00 0.00 H -HETATM 102 C112 SA B 1 -0.317 2.687 2.546 1.00 0.00 C -HETATM 103 H12R SA B 1 -1.279 2.312 2.264 1.00 0.00 H -HETATM 104 H12S SA B 1 -0.247 2.671 3.626 1.00 0.00 H -HETATM 105 C111 SA B 1 0.711 1.740 1.922 1.00 0.00 C -HETATM 106 H11R SA B 1 1.648 2.163 2.264 1.00 0.00 H -HETATM 107 H11S SA B 1 0.567 1.728 0.854 1.00 0.00 H -HETATM 108 C110 SA B 1 0.433 0.324 2.347 1.00 0.00 C -HETATM 109 H10R SA B 1 -0.622 0.112 2.127 1.00 0.00 H -HETATM 110 H10S SA B 1 0.534 0.236 3.437 1.00 0.00 H -HETATM 111 C19 SA B 1 1.360 -0.587 1.519 1.00 0.00 C -HETATM 112 H9R SA B 1 2.341 -0.779 1.915 1.00 0.00 H -HETATM 113 H9S SA B 1 1.454 -0.174 0.550 1.00 0.00 H -HETATM 114 C18 SA B 1 0.729 -1.995 1.263 1.00 0.00 C -HETATM 115 H8R SA B 1 -0.323 -2.033 1.602 1.00 0.00 H -HETATM 116 H8S SA B 1 1.299 -2.711 1.812 1.00 0.00 H -HETATM 117 C17 SA B 1 0.838 -2.462 -0.225 1.00 0.00 C -HETATM 118 H7R SA B 1 1.892 -2.651 -0.401 1.00 0.00 H -HETATM 119 H7S SA B 1 0.705 -1.553 -0.846 1.00 0.00 H -HETATM 120 C16 SA B 1 -0.035 -3.658 -0.566 1.00 0.00 C -HETATM 121 H6R SA B 1 0.344 -4.607 -0.128 1.00 0.00 H -HETATM 122 H6S SA B 1 -0.058 -3.745 -1.659 1.00 0.00 H -HETATM 123 C15 SA B 1 -1.542 -3.488 -0.151 1.00 0.00 C -HETATM 124 H5R SA B 1 -1.724 -3.432 0.896 1.00 0.00 H -HETATM 125 H5S SA B 1 -2.166 -4.318 -0.508 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.152 -2.281 -0.881 1.00 0.00 C -HETATM 127 H4R SA B 1 -3.267 -2.457 -0.995 1.00 0.00 H -HETATM 128 H4S SA B 1 -1.778 -2.228 -1.920 1.00 0.00 H -HETATM 129 C13 SA B 1 -1.999 -1.043 -0.026 1.00 0.00 C -HETATM 130 H3R SA B 1 -2.212 -1.259 1.041 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.632 0.154 -0.329 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.504 0.830 0.487 1.00 0.00 H +HETATM 89 C116 SA B 1 -2.332 7.659 2.090 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.647 8.247 2.708 1.00 0.00 H +HETATM 91 H16S SA B 1 -2.682 6.774 2.643 1.00 0.00 H +HETATM 92 H16T SA B 1 -3.221 8.257 1.827 1.00 0.00 H +HETATM 93 C115 SA B 1 -1.766 7.111 0.845 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.499 8.019 0.303 1.00 0.00 H +HETATM 95 H15S SA B 1 -2.482 6.468 0.295 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.493 6.269 1.083 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.696 5.526 1.838 1.00 0.00 H +HETATM 98 H14S SA B 1 0.218 6.976 1.493 1.00 0.00 H +HETATM 99 C113 SA B 1 0.052 5.821 -0.276 1.00 0.00 C +HETATM 100 H13R SA B 1 0.316 6.655 -0.907 1.00 0.00 H +HETATM 101 H13S SA B 1 -0.781 5.341 -0.751 1.00 0.00 H +HETATM 102 C112 SA B 1 1.329 5.024 -0.107 1.00 0.00 C +HETATM 103 H12R SA B 1 1.088 4.056 0.380 1.00 0.00 H +HETATM 104 H12S SA B 1 2.011 5.550 0.478 1.00 0.00 H +HETATM 105 C111 SA B 1 2.010 4.599 -1.431 1.00 0.00 C +HETATM 106 H11R SA B 1 1.319 3.990 -1.998 1.00 0.00 H +HETATM 107 H11S SA B 1 2.844 3.987 -1.176 1.00 0.00 H +HETATM 108 C110 SA B 1 2.409 5.704 -2.401 1.00 0.00 C +HETATM 109 H10R SA B 1 3.254 5.341 -2.976 1.00 0.00 H +HETATM 110 H10S SA B 1 2.744 6.630 -1.918 1.00 0.00 H +HETATM 111 C19 SA B 1 1.417 6.152 -3.478 1.00 0.00 C +HETATM 112 H9R SA B 1 1.808 6.882 -4.204 1.00 0.00 H +HETATM 113 H9S SA B 1 0.630 6.740 -3.057 1.00 0.00 H +HETATM 114 C18 SA B 1 0.740 5.048 -4.240 1.00 0.00 C +HETATM 115 H8R SA B 1 1.319 4.174 -4.031 1.00 0.00 H +HETATM 116 H8S SA B 1 0.865 5.180 -5.304 1.00 0.00 H +HETATM 117 C17 SA B 1 -0.767 4.923 -4.021 1.00 0.00 C +HETATM 118 H7R SA B 1 -1.140 5.925 -4.219 1.00 0.00 H +HETATM 119 H7S SA B 1 -0.874 4.768 -2.954 1.00 0.00 H +HETATM 120 C16 SA B 1 -1.484 3.816 -4.846 1.00 0.00 C +HETATM 121 H6R SA B 1 -0.706 3.105 -5.047 1.00 0.00 H +HETATM 122 H6S SA B 1 -1.810 4.179 -5.804 1.00 0.00 H +HETATM 123 C15 SA B 1 -2.726 3.230 -4.169 1.00 0.00 C +HETATM 124 H5R SA B 1 -3.567 3.056 -4.845 1.00 0.00 H +HETATM 125 H5S SA B 1 -3.037 4.043 -3.528 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.490 1.966 -3.337 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.294 1.146 -4.012 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.308 1.677 -2.718 1.00 0.00 H +HETATM 129 C13 SA B 1 -1.191 2.000 -2.560 1.00 0.00 C +HETATM 130 H3R SA B 1 -0.329 1.858 -3.196 1.00 0.00 H +HETATM 131 C12 SA B 1 -1.027 2.115 -1.258 1.00 0.00 C +HETATM 132 H2R SA B 1 0.021 2.099 -0.855 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 1.443 -2.497 -6.087 1.00 0.00 C -HETATM 135 H16R DHA C 1 1.407 -2.975 -7.067 1.00 0.00 H -HETATM 136 C115 DHA C 1 0.629 -1.195 -6.046 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.681 -0.641 -5.084 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.419 -1.384 -6.284 1.00 0.00 H -HETATM 139 C114 DHA C 1 1.124 -0.227 -7.128 1.00 0.00 C -HETATM 140 H14R DHA C 1 1.856 -0.570 -7.876 1.00 0.00 H -HETATM 141 C113 DHA C 1 0.560 1.001 -7.335 1.00 0.00 C -HETATM 142 H13R DHA C 1 0.868 1.613 -8.183 1.00 0.00 H -HETATM 143 C112 DHA C 1 -0.617 1.656 -6.620 1.00 0.00 C -HETATM 144 H12R DHA C 1 -1.591 1.159 -6.936 1.00 0.00 H -HETATM 145 H12S DHA C 1 -0.709 2.718 -7.024 1.00 0.00 H -HETATM 146 C111 DHA C 1 -0.500 1.590 -5.145 1.00 0.00 C -HETATM 147 H11R DHA C 1 -1.070 0.858 -4.594 1.00 0.00 H -HETATM 148 C110 DHA C 1 0.355 2.266 -4.366 1.00 0.00 C -HETATM 149 H10R DHA C 1 0.377 2.052 -3.315 1.00 0.00 H -HETATM 150 C19 DHA C 1 1.335 3.339 -4.784 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.366 4.224 -4.153 1.00 0.00 H -HETATM 152 H9S DHA C 1 0.992 3.680 -5.779 1.00 0.00 H -HETATM 153 C18 DHA C 1 2.686 2.738 -4.906 1.00 0.00 C -HETATM 154 H8R DHA C 1 2.907 2.273 -5.830 1.00 0.00 H -HETATM 155 C17 DHA C 1 3.642 2.877 -4.015 1.00 0.00 C -HETATM 156 H7R DHA C 1 4.670 2.370 -4.163 1.00 0.00 H -HETATM 157 C16 DHA C 1 3.559 3.771 -2.869 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.183 4.714 -3.281 1.00 0.00 H -HETATM 159 H6S DHA C 1 4.574 4.011 -2.492 1.00 0.00 H -HETATM 160 C15 DHA C 1 2.670 3.116 -1.786 1.00 0.00 C -HETATM 161 H5R DHA C 1 1.692 3.528 -1.749 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.021 2.159 -0.937 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.329 1.729 -0.241 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.364 1.394 -0.974 1.00 0.00 C -HETATM 165 H3R DHA C 1 5.155 1.975 -0.449 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.669 1.253 -2.037 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.246 -0.038 -0.387 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.014 0.020 0.645 1.00 0.00 H -HETATM 169 H2S DHA C 1 3.441 -0.531 -0.917 1.00 0.00 H -HETATM 170 C117 DHA C 1 2.019 -3.184 -5.082 1.00 0.00 C -HETATM 171 H17R DHA C 1 2.464 -4.089 -5.372 1.00 0.00 H -HETATM 172 C118 DHA C 1 2.174 -2.884 -3.591 1.00 0.00 C -HETATM 173 H18R DHA C 1 1.425 -3.352 -3.003 1.00 0.00 H -HETATM 174 H18S DHA C 1 3.149 -3.329 -3.249 1.00 0.00 H -HETATM 175 C119 DHA C 1 2.290 -1.391 -3.229 1.00 0.00 C -HETATM 176 H19R DHA C 1 1.420 -1.068 -2.658 1.00 0.00 H -HETATM 177 C120 DHA C 1 3.217 -0.566 -3.587 1.00 0.00 C -HETATM 178 H20R DHA C 1 3.156 0.501 -3.293 1.00 0.00 H -HETATM 179 C121 DHA C 1 4.509 -0.927 -4.367 1.00 0.00 C -HETATM 180 H21R DHA C 1 5.304 -0.294 -3.962 1.00 0.00 H -HETATM 181 H21S DHA C 1 4.800 -1.996 -4.260 1.00 0.00 H -HETATM 182 C122 DHA C 1 4.416 -0.591 -5.896 1.00 0.00 C -HETATM 183 H22R DHA C 1 5.168 -1.036 -6.472 1.00 0.00 H -HETATM 184 H22S DHA C 1 4.402 0.468 -5.995 1.00 0.00 H -HETATM 185 H22T DHA C 1 3.461 -0.962 -6.224 1.00 0.00 H -HETATM 186 C2 SPM C 2 4.713 -2.696 0.971 1.00 0.00 C -HETATM 187 HX SPM C 2 3.794 -2.224 0.890 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.469 -4.162 0.583 1.00 0.00 C -HETATM 189 HA SPM C 2 5.170 -4.882 0.980 1.00 0.00 H -HETATM 190 HB SPM C 2 4.495 -4.242 -0.489 1.00 0.00 H -HETATM 191 O31 SPM C 2 3.120 -4.515 0.862 1.00 0.00 O -HETATM 192 P31 SPM C 2 2.691 -5.242 2.250 1.00 0.00 P -HETATM 193 O32 SPM C 2 0.994 -5.359 2.061 1.00 0.00 O -HETATM 194 C31 SPM C 2 0.369 -6.276 2.905 1.00 0.00 C -HETATM 195 H1A SPM C 2 1.009 -7.188 3.033 1.00 0.00 H -HETATM 196 H1B SPM C 2 -0.632 -6.630 2.626 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.323 -5.615 4.293 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.359 -5.581 4.478 1.00 0.00 H -HETATM 199 H2B SPM C 2 0.030 -6.263 5.089 1.00 0.00 H -HETATM 200 N31 SPM C 2 -0.369 -4.308 4.594 1.00 0.00 N -HETATM 201 C33 SPM C 2 -1.255 -3.904 3.492 1.00 0.00 C -HETATM 202 H3A SPM C 2 -0.700 -3.618 2.621 1.00 0.00 H -HETATM 203 H3B SPM C 2 -1.909 -4.738 3.296 1.00 0.00 H -HETATM 204 H3C SPM C 2 -1.824 -3.026 3.851 1.00 0.00 H -HETATM 205 C34 SPM C 2 -1.181 -4.449 5.851 1.00 0.00 C -HETATM 206 H4A SPM C 2 -1.775 -3.545 5.977 1.00 0.00 H -HETATM 207 H4B SPM C 2 -1.861 -5.275 5.761 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.449 -4.533 6.673 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.666 -3.225 4.848 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.439 -3.475 5.613 1.00 0.00 H -HETATM 211 H5B SPM C 2 1.268 -3.179 3.904 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.146 -2.308 5.042 1.00 0.00 H -HETATM 213 O33 SPM C 2 2.833 -4.302 3.307 1.00 0.00 O -HETATM 214 O34 SPM C 2 3.236 -6.597 2.400 1.00 0.00 O -HETATM 215 N11 SPM C 2 5.658 -2.080 0.049 1.00 0.00 N -HETATM 216 H11 SPM C 2 6.605 -2.363 0.086 1.00 0.00 H -HETATM 217 C11 SPM C 2 5.530 -0.855 -0.541 1.00 0.00 C -HETATM 218 O12 SPM C 2 6.586 -0.294 -0.797 1.00 0.00 O -HETATM 219 C1 SPM C 2 5.156 -2.671 2.495 1.00 0.00 C -HETATM 220 HR SPM C 2 4.894 -3.512 3.050 1.00 0.00 H -HETATM 221 O22 SPM C 2 6.557 -2.570 2.637 1.00 0.00 O -HETATM 222 H22 SPM C 2 6.879 -2.617 3.583 1.00 0.00 H +HETATM 134 C116 DHA C 1 3.615 -6.401 -3.744 1.00 0.00 C +HETATM 135 H16R DHA C 1 3.680 -7.423 -3.575 1.00 0.00 H +HETATM 136 C115 DHA C 1 2.556 -5.879 -4.685 1.00 0.00 C +HETATM 137 H15R DHA C 1 2.126 -6.863 -4.957 1.00 0.00 H +HETATM 138 H15S DHA C 1 2.991 -5.352 -5.563 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.431 -5.126 -3.992 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.298 -5.387 -2.913 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.824 -4.061 -4.463 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.180 -3.474 -3.812 1.00 0.00 H +HETATM 143 C112 DHA C 1 1.025 -3.421 -5.801 1.00 0.00 C +HETATM 144 H12R DHA C 1 0.435 -3.917 -6.581 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.063 -3.277 -6.087 1.00 0.00 H +HETATM 146 C111 DHA C 1 0.493 -1.980 -5.786 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.372 -1.847 -6.408 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.872 -1.010 -4.992 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.315 -0.085 -4.963 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.050 -0.958 -4.053 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.997 -0.827 -4.589 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.199 -1.916 -3.622 1.00 0.00 H +HETATM 153 C18 DHA C 1 1.863 0.185 -3.121 1.00 0.00 C +HETATM 154 H8R DHA C 1 1.272 -0.067 -2.215 1.00 0.00 H +HETATM 155 C17 DHA C 1 2.256 1.421 -3.217 1.00 0.00 C +HETATM 156 H7R DHA C 1 2.079 2.097 -2.435 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.305 1.933 -4.224 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.822 2.743 -4.839 1.00 0.00 H +HETATM 159 H6S DHA C 1 3.517 1.155 -4.957 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.527 2.462 -3.547 1.00 0.00 C +HETATM 161 H5R DHA C 1 4.801 3.508 -3.753 1.00 0.00 H +HETATM 162 C14 DHA C 1 5.459 1.696 -3.054 1.00 0.00 C +HETATM 163 H4R DHA C 1 6.406 2.173 -2.727 1.00 0.00 H +HETATM 164 C13 DHA C 1 5.484 0.184 -3.008 1.00 0.00 C +HETATM 165 H3R DHA C 1 6.498 -0.214 -3.101 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.917 -0.259 -3.868 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.908 -0.440 -1.742 1.00 0.00 C +HETATM 168 H2R DHA C 1 4.024 0.216 -1.489 1.00 0.00 H +HETATM 169 H2S DHA C 1 4.588 -1.466 -1.881 1.00 0.00 H +HETATM 170 C117 DHA C 1 4.334 -5.612 -2.915 1.00 0.00 C +HETATM 171 H17R DHA C 1 5.045 -6.130 -2.331 1.00 0.00 H +HETATM 172 C118 DHA C 1 4.421 -4.133 -2.902 1.00 0.00 C +HETATM 173 H18R DHA C 1 3.573 -3.612 -3.325 1.00 0.00 H +HETATM 174 H18S DHA C 1 4.362 -3.692 -1.941 1.00 0.00 H +HETATM 175 C119 DHA C 1 5.766 -3.681 -3.446 1.00 0.00 C +HETATM 176 H19R DHA C 1 6.588 -3.690 -2.678 1.00 0.00 H +HETATM 177 C120 DHA C 1 6.111 -3.129 -4.634 1.00 0.00 C +HETATM 178 H20R DHA C 1 7.101 -2.882 -4.891 1.00 0.00 H +HETATM 179 C121 DHA C 1 5.242 -2.858 -5.799 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.271 -3.650 -6.512 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.222 -2.845 -5.447 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.551 -1.532 -6.499 1.00 0.00 C +HETATM 183 H22R DHA C 1 4.945 -1.257 -7.316 1.00 0.00 H +HETATM 184 H22S DHA C 1 6.616 -1.591 -6.808 1.00 0.00 H +HETATM 185 H22T DHA C 1 5.439 -0.670 -5.788 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.159 -1.119 1.077 1.00 0.00 C +HETATM 187 HX SPM C 2 3.387 -0.835 0.359 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.064 -2.681 1.192 1.00 0.00 C +HETATM 189 HA SPM C 2 3.659 -2.953 2.148 1.00 0.00 H +HETATM 190 HB SPM C 2 5.154 -3.060 1.110 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.325 -3.351 0.160 1.00 0.00 O +HETATM 192 P31 SPM C 2 1.752 -3.170 0.045 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.318 -3.431 1.554 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.406 -4.695 2.176 1.00 0.00 C +HETATM 195 H1A SPM C 2 2.356 -4.719 2.767 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.449 -5.584 1.540 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.204 -4.590 3.149 1.00 0.00 C +HETATM 198 H2A SPM C 2 -0.012 -3.517 3.106 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.451 -4.945 4.113 1.00 0.00 H +HETATM 200 N31 SPM C 2 -1.029 -5.273 2.735 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.894 -6.709 2.714 1.00 0.00 C +HETATM 202 H3A SPM C 2 -0.307 -6.884 1.836 1.00 0.00 H +HETATM 203 H3B SPM C 2 -0.362 -7.089 3.564 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.889 -7.162 2.606 1.00 0.00 H +HETATM 205 C34 SPM C 2 -2.158 -4.925 3.691 1.00 0.00 C +HETATM 206 H4A SPM C 2 -2.382 -3.881 3.471 1.00 0.00 H +HETATM 207 H4B SPM C 2 -2.969 -5.595 3.457 1.00 0.00 H +HETATM 208 H4C SPM C 2 -1.856 -5.087 4.693 1.00 0.00 H +HETATM 209 C35 SPM C 2 -1.351 -4.844 1.339 1.00 0.00 C +HETATM 210 H5A SPM C 2 -2.291 -5.309 1.051 1.00 0.00 H +HETATM 211 H5B SPM C 2 -1.319 -3.734 1.382 1.00 0.00 H +HETATM 212 H5C SPM C 2 -0.587 -5.167 0.647 1.00 0.00 H +HETATM 213 O33 SPM C 2 1.078 -4.260 -0.653 1.00 0.00 O +HETATM 214 O34 SPM C 2 1.407 -1.781 -0.319 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.542 -0.736 0.567 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.335 -0.788 1.185 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.876 -0.292 -0.643 1.00 0.00 C +HETATM 218 O12 SPM C 2 7.062 -0.258 -0.868 1.00 0.00 O +HETATM 219 C1 SPM C 2 3.796 -0.461 2.446 1.00 0.00 C +HETATM 220 HR SPM C 2 3.753 0.622 2.345 1.00 0.00 H +HETATM 221 O22 SPM C 2 4.902 -0.715 3.354 1.00 0.00 O +HETATM 222 H22 SPM C 2 4.879 -1.683 3.444 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 3.369 4.539 1.303 1.00 0.00 C -HETATM 225 H16R SA D 1 2.493 5.050 0.920 1.00 0.00 H -HETATM 226 H16S SA D 1 3.319 4.599 2.394 1.00 0.00 H -HETATM 227 H16T SA D 1 3.276 3.484 1.119 1.00 0.00 H -HETATM 228 C115 SA D 1 4.696 5.077 0.718 1.00 0.00 C -HETATM 229 H15R SA D 1 4.697 6.209 0.622 1.00 0.00 H -HETATM 230 H15S SA D 1 4.908 4.655 -0.268 1.00 0.00 H -HETATM 231 C114 SA D 1 5.926 4.787 1.596 1.00 0.00 C -HETATM 232 H14R SA D 1 5.664 5.047 2.638 1.00 0.00 H -HETATM 233 H14S SA D 1 6.748 5.438 1.262 1.00 0.00 H -HETATM 234 C113 SA D 1 6.476 3.363 1.505 1.00 0.00 C -HETATM 235 H13R SA D 1 6.815 3.127 0.526 1.00 0.00 H -HETATM 236 H13S SA D 1 5.736 2.584 1.852 1.00 0.00 H -HETATM 237 C112 SA D 1 7.761 3.051 2.408 1.00 0.00 C -HETATM 238 H12R SA D 1 8.286 4.034 2.425 1.00 0.00 H -HETATM 239 H12S SA D 1 8.363 2.284 1.949 1.00 0.00 H -HETATM 240 C111 SA D 1 7.488 2.520 3.838 1.00 0.00 C -HETATM 241 H11R SA D 1 8.365 2.514 4.468 1.00 0.00 H -HETATM 242 H11S SA D 1 7.283 1.467 3.667 1.00 0.00 H -HETATM 243 C110 SA D 1 6.450 3.267 4.636 1.00 0.00 C -HETATM 244 H10R SA D 1 5.511 3.265 4.027 1.00 0.00 H -HETATM 245 H10S SA D 1 6.841 4.279 4.757 1.00 0.00 H -HETATM 246 C19 SA D 1 6.086 2.685 6.053 1.00 0.00 C -HETATM 247 H9R SA D 1 6.921 2.864 6.695 1.00 0.00 H -HETATM 248 H9S SA D 1 6.092 1.603 6.127 1.00 0.00 H -HETATM 249 C18 SA D 1 4.852 3.340 6.584 1.00 0.00 C -HETATM 250 H8R SA D 1 4.780 4.320 6.207 1.00 0.00 H -HETATM 251 H8S SA D 1 4.959 3.498 7.670 1.00 0.00 H -HETATM 252 C17 SA D 1 3.503 2.689 6.334 1.00 0.00 C -HETATM 253 H7R SA D 1 2.807 3.378 6.815 1.00 0.00 H -HETATM 254 H7S SA D 1 3.519 1.765 6.874 1.00 0.00 H -HETATM 255 C16 SA D 1 2.971 2.400 4.937 1.00 0.00 C -HETATM 256 H6R SA D 1 3.052 3.330 4.342 1.00 0.00 H -HETATM 257 H6S SA D 1 1.908 2.235 5.087 1.00 0.00 H -HETATM 258 C15 SA D 1 3.606 1.172 4.214 1.00 0.00 C -HETATM 259 H5R SA D 1 4.665 1.298 4.101 1.00 0.00 H -HETATM 260 H5S SA D 1 3.155 1.087 3.205 1.00 0.00 H -HETATM 261 C14 SA D 1 3.262 -0.125 4.861 1.00 0.00 C -HETATM 262 H4R SA D 1 2.153 -0.272 4.823 1.00 0.00 H -HETATM 263 H4S SA D 1 3.580 -0.100 5.901 1.00 0.00 H -HETATM 264 C13 SA D 1 3.885 -1.356 4.236 1.00 0.00 C -HETATM 265 H3R SA D 1 3.632 -2.321 4.668 1.00 0.00 H -HETATM 266 C12 SA D 1 4.628 -1.372 3.153 1.00 0.00 C -HETATM 267 H2R SA D 1 4.960 -0.425 2.700 1.00 0.00 H +HETATM 224 C116 SA D 1 8.061 3.286 -0.927 1.00 0.00 C +HETATM 225 H16R SA D 1 7.561 3.873 -1.709 1.00 0.00 H +HETATM 226 H16S SA D 1 7.947 2.254 -1.310 1.00 0.00 H +HETATM 227 H16T SA D 1 9.111 3.527 -0.894 1.00 0.00 H +HETATM 228 C115 SA D 1 7.515 3.493 0.456 1.00 0.00 C +HETATM 229 H15R SA D 1 7.835 4.426 0.886 1.00 0.00 H +HETATM 230 H15S SA D 1 7.843 2.663 1.136 1.00 0.00 H +HETATM 231 C114 SA D 1 6.013 3.597 0.394 1.00 0.00 C +HETATM 232 H14R SA D 1 5.567 2.875 -0.272 1.00 0.00 H +HETATM 233 H14S SA D 1 5.678 4.598 0.046 1.00 0.00 H +HETATM 234 C113 SA D 1 5.348 3.213 1.747 1.00 0.00 C +HETATM 235 H13R SA D 1 5.746 3.847 2.512 1.00 0.00 H +HETATM 236 H13S SA D 1 5.582 2.169 1.840 1.00 0.00 H +HETATM 237 C112 SA D 1 3.817 3.488 1.739 1.00 0.00 C +HETATM 238 H12R SA D 1 3.339 2.885 1.044 1.00 0.00 H +HETATM 239 H12S SA D 1 3.689 4.497 1.268 1.00 0.00 H +HETATM 240 C111 SA D 1 3.223 3.389 3.163 1.00 0.00 C +HETATM 241 H11R SA D 1 3.761 4.013 3.886 1.00 0.00 H +HETATM 242 H11S SA D 1 3.246 2.322 3.370 1.00 0.00 H +HETATM 243 C110 SA D 1 1.746 3.918 3.221 1.00 0.00 C +HETATM 244 H10R SA D 1 1.042 3.254 2.662 1.00 0.00 H +HETATM 245 H10S SA D 1 1.622 4.885 2.769 1.00 0.00 H +HETATM 246 C19 SA D 1 1.137 4.105 4.667 1.00 0.00 C +HETATM 247 H9R SA D 1 0.607 5.035 4.669 1.00 0.00 H +HETATM 248 H9S SA D 1 1.900 4.325 5.400 1.00 0.00 H +HETATM 249 C18 SA D 1 0.144 3.080 5.085 1.00 0.00 C +HETATM 250 H8R SA D 1 -0.765 3.102 4.430 1.00 0.00 H +HETATM 251 H8S SA D 1 -0.192 3.322 6.105 1.00 0.00 H +HETATM 252 C17 SA D 1 0.747 1.671 5.106 1.00 0.00 C +HETATM 253 H7R SA D 1 1.660 1.686 5.726 1.00 0.00 H +HETATM 254 H7S SA D 1 0.975 1.441 4.070 1.00 0.00 H +HETATM 255 C16 SA D 1 -0.247 0.574 5.576 1.00 0.00 C +HETATM 256 H6R SA D 1 -0.996 0.483 4.762 1.00 0.00 H +HETATM 257 H6S SA D 1 -0.733 0.979 6.486 1.00 0.00 H +HETATM 258 C15 SA D 1 0.262 -0.805 5.941 1.00 0.00 C +HETATM 259 H5R SA D 1 1.099 -0.684 6.631 1.00 0.00 H +HETATM 260 H5S SA D 1 -0.480 -1.369 6.506 1.00 0.00 H +HETATM 261 C14 SA D 1 0.882 -1.527 4.705 1.00 0.00 C +HETATM 262 H4R SA D 1 1.052 -2.505 4.983 1.00 0.00 H +HETATM 263 H4S SA D 1 0.212 -1.654 3.882 1.00 0.00 H +HETATM 264 C13 SA D 1 2.245 -1.018 4.283 1.00 0.00 C +HETATM 265 H3R SA D 1 2.925 -0.754 5.142 1.00 0.00 H +HETATM 266 C12 SA D 1 2.517 -0.940 3.010 1.00 0.00 C +HETATM 267 H2R SA D 1 1.723 -1.204 2.303 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 3 -HETATM 1 C116 AR A 1 -7.957 -1.047 -1.236 1.00 0.00 C -HETATM 2 H16R AR A 1 -8.637 -1.253 -2.034 1.00 0.00 H -HETATM 3 H16S AR A 1 -8.525 -0.909 -0.268 1.00 0.00 H -HETATM 4 C115 AR A 1 -6.996 -2.194 -1.204 1.00 0.00 C -HETATM 5 H15R AR A 1 -7.173 -2.947 -1.974 1.00 0.00 H -HETATM 6 C114 AR A 1 -5.958 -2.336 -0.350 1.00 0.00 C -HETATM 7 H14R AR A 1 -5.422 -3.287 -0.322 1.00 0.00 H -HETATM 8 C113 AR A 1 -5.788 -1.508 0.905 1.00 0.00 C -HETATM 9 H13R AR A 1 -6.544 -0.694 0.920 1.00 0.00 H -HETATM 10 H13S AR A 1 -4.821 -1.020 0.962 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.136 -2.530 2.034 1.00 0.00 C -HETATM 12 H12R AR A 1 -6.977 -3.182 1.904 1.00 0.00 H -HETATM 13 C111 AR A 1 -5.392 -2.573 3.096 1.00 0.00 C -HETATM 14 H11R AR A 1 -5.637 -3.289 3.911 1.00 0.00 H -HETATM 15 C110 AR A 1 -4.178 -1.630 3.300 1.00 0.00 C -HETATM 16 H10R AR A 1 -4.436 -0.670 2.930 1.00 0.00 H -HETATM 17 H10S AR A 1 -3.279 -2.067 2.847 1.00 0.00 H -HETATM 18 C19 AR A 1 -3.904 -1.455 4.761 1.00 0.00 C -HETATM 19 H9R AR A 1 -4.312 -2.203 5.362 1.00 0.00 H -HETATM 20 C18 AR A 1 -3.078 -0.498 5.180 1.00 0.00 C -HETATM 21 H8R AR A 1 -2.793 -0.545 6.236 1.00 0.00 H -HETATM 22 C17 AR A 1 -2.708 0.742 4.423 1.00 0.00 C -HETATM 23 H7R AR A 1 -2.882 0.688 3.389 1.00 0.00 H -HETATM 24 H7S AR A 1 -1.619 0.855 4.550 1.00 0.00 H -HETATM 25 C16 AR A 1 -3.381 2.063 4.856 1.00 0.00 C -HETATM 26 H6R AR A 1 -3.042 2.207 5.862 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.202 2.897 4.230 1.00 0.00 C -HETATM 28 H5R AR A 1 -4.514 3.755 4.858 1.00 0.00 H -HETATM 29 C14 AR A 1 -4.863 2.819 2.823 1.00 0.00 C -HETATM 30 H4R AR A 1 -5.907 3.145 3.023 1.00 0.00 H -HETATM 31 H4S AR A 1 -4.998 1.758 2.486 1.00 0.00 H -HETATM 32 C13 AR A 1 -4.184 3.654 1.726 1.00 0.00 C -HETATM 33 H3R AR A 1 -3.047 3.527 1.819 1.00 0.00 H -HETATM 34 H3S AR A 1 -4.281 4.762 2.057 1.00 0.00 H -HETATM 35 C12 AR A 1 -4.764 3.445 0.354 1.00 0.00 C -HETATM 36 H2R AR A 1 -4.516 4.341 -0.232 1.00 0.00 H -HETATM 37 H2S AR A 1 -5.866 3.256 0.399 1.00 0.00 H -HETATM 38 C117 AR A 1 -7.153 0.217 -1.734 1.00 0.00 C -HETATM 39 H17R AR A 1 -6.578 0.563 -0.912 1.00 0.00 H -HETATM 40 H17S AR A 1 -6.444 -0.187 -2.519 1.00 0.00 H -HETATM 41 C118 AR A 1 -7.759 1.450 -2.371 1.00 0.00 C -HETATM 42 H18R AR A 1 -8.229 1.186 -3.280 1.00 0.00 H -HETATM 43 H18S AR A 1 -8.562 1.817 -1.740 1.00 0.00 H -HETATM 44 C119 AR A 1 -6.737 2.632 -2.678 1.00 0.00 C -HETATM 45 H19R AR A 1 -6.229 2.810 -1.735 1.00 0.00 H -HETATM 46 H19S AR A 1 -6.081 2.291 -3.515 1.00 0.00 H -HETATM 47 C120 AR A 1 -7.291 4.004 -3.105 1.00 0.00 C -HETATM 48 H20R AR A 1 -6.490 4.699 -3.323 1.00 0.00 H -HETATM 49 H20S AR A 1 -7.957 4.466 -2.377 1.00 0.00 H -HETATM 50 H20T AR A 1 -7.877 3.896 -3.992 1.00 0.00 H -HETATM 51 C2 SPM A 2 -2.893 1.359 -2.320 1.00 0.00 C -HETATM 52 HX SPM A 2 -2.604 1.812 -3.218 1.00 0.00 H -HETATM 53 C3 SPM A 2 -3.910 0.318 -2.625 1.00 0.00 C -HETATM 54 HA SPM A 2 -4.819 0.565 -1.998 1.00 0.00 H -HETATM 55 HB SPM A 2 -3.570 -0.658 -2.416 1.00 0.00 H -HETATM 56 O31 SPM A 2 -4.396 0.533 -4.014 1.00 0.00 O -HETATM 57 P31 SPM A 2 -3.842 -0.372 -5.164 1.00 0.00 P -HETATM 58 O32 SPM A 2 -4.778 -1.673 -5.241 1.00 0.00 O -HETATM 59 C31 SPM A 2 -4.529 -2.731 -4.317 1.00 0.00 C -HETATM 60 H1A SPM A 2 -5.516 -3.053 -3.899 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.893 -2.436 -3.405 1.00 0.00 H -HETATM 62 C32 SPM A 2 -4.021 -4.000 -4.947 1.00 0.00 C -HETATM 63 H2A SPM A 2 -4.745 -4.386 -5.750 1.00 0.00 H -HETATM 64 H2B SPM A 2 -3.924 -4.730 -4.166 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.625 -3.937 -5.523 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.536 -3.198 -6.829 1.00 0.00 C -HETATM 67 H3A SPM A 2 -2.480 -2.101 -6.660 1.00 0.00 H -HETATM 68 H3B SPM A 2 -1.719 -3.565 -7.423 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.504 -3.339 -7.188 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.658 -3.619 -4.430 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.726 -2.553 -4.112 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.823 -4.341 -3.618 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.689 -3.806 -4.781 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.239 -5.371 -5.830 1.00 0.00 C -HETATM 75 H5A SPM A 2 -1.238 -5.335 -6.375 1.00 0.00 H -HETATM 76 H5B SPM A 2 -2.191 -6.069 -4.980 1.00 0.00 H -HETATM 77 H5C SPM A 2 -2.931 -5.666 -6.612 1.00 0.00 H -HETATM 78 O33 SPM A 2 -2.441 -0.700 -4.739 1.00 0.00 O -HETATM 79 O34 SPM A 2 -4.091 0.355 -6.419 1.00 0.00 O -HETATM 80 N11 SPM A 2 -3.475 2.443 -1.484 1.00 0.00 N -HETATM 81 H11 SPM A 2 -3.490 3.349 -1.905 1.00 0.00 H -HETATM 82 C11 SPM A 2 -4.099 2.271 -0.322 1.00 0.00 C -HETATM 83 O12 SPM A 2 -4.215 1.157 0.189 1.00 0.00 O -HETATM 84 C1 SPM A 2 -1.513 0.717 -1.802 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.803 1.543 -1.870 1.00 0.00 H -HETATM 86 O22 SPM A 2 -0.988 -0.371 -2.629 1.00 0.00 O -HETATM 87 H22 SPM A 2 -1.181 -0.316 -3.566 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.600 -0.480 -0.738 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.471 0.019 -1.236 1.00 0.00 H +HETATM 3 H16S AR A 1 -7.870 -0.637 0.357 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.314 -1.840 -1.459 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.146 -1.729 -2.475 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.386 -3.023 -0.929 1.00 0.00 C +HETATM 7 H14R AR A 1 -7.235 -3.898 -1.633 1.00 0.00 H +HETATM 8 C113 AR A 1 -7.521 -3.473 0.498 1.00 0.00 C +HETATM 9 H13R AR A 1 -8.504 -4.026 0.560 1.00 0.00 H +HETATM 10 H13S AR A 1 -7.623 -2.675 1.284 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.416 -4.387 0.910 1.00 0.00 C +HETATM 12 H12R AR A 1 -6.126 -5.130 0.115 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.612 -4.268 1.955 1.00 0.00 C +HETATM 14 H11R AR A 1 -4.753 -4.913 2.086 1.00 0.00 H +HETATM 15 C110 AR A 1 -5.754 -3.267 3.115 1.00 0.00 C +HETATM 16 H10R AR A 1 -6.667 -2.776 3.166 1.00 0.00 H +HETATM 17 H10S AR A 1 -5.058 -2.473 2.970 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.451 -3.965 4.349 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.947 -4.934 4.493 1.00 0.00 H +HETATM 20 C18 AR A 1 -4.600 -3.661 5.317 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.494 -4.365 6.100 1.00 0.00 H +HETATM 22 C17 AR A 1 -3.749 -2.413 5.354 1.00 0.00 C +HETATM 23 H7R AR A 1 -3.605 -1.981 4.390 1.00 0.00 H +HETATM 24 H7S AR A 1 -2.728 -2.567 5.692 1.00 0.00 H +HETATM 25 C16 AR A 1 -4.327 -1.384 6.339 1.00 0.00 C +HETATM 26 H6R AR A 1 -4.866 -1.841 7.153 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.532 -0.083 6.112 1.00 0.00 C +HETATM 28 H5R AR A 1 -5.174 0.420 6.872 1.00 0.00 H +HETATM 29 C14 AR A 1 -3.830 0.784 5.173 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.031 0.262 4.654 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.417 1.739 5.600 1.00 0.00 H +HETATM 32 C13 AR A 1 -4.827 1.189 4.092 1.00 0.00 C +HETATM 33 H3R AR A 1 -5.861 1.273 4.484 1.00 0.00 H +HETATM 34 H3S AR A 1 -4.902 0.337 3.429 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.579 2.495 3.324 1.00 0.00 C +HETATM 36 H2R AR A 1 -4.953 3.414 3.791 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.240 2.374 2.403 1.00 0.00 H +HETATM 38 C117 AR A 1 -6.375 0.441 -0.807 1.00 0.00 C +HETATM 39 H17R AR A 1 -5.575 0.204 -0.148 1.00 0.00 H +HETATM 40 H17S AR A 1 -5.961 0.427 -1.834 1.00 0.00 H +HETATM 41 C118 AR A 1 -6.690 1.897 -0.349 1.00 0.00 C +HETATM 42 H18R AR A 1 -7.612 2.198 -0.892 1.00 0.00 H +HETATM 43 H18S AR A 1 -6.809 1.972 0.786 1.00 0.00 H +HETATM 44 C119 AR A 1 -5.532 2.944 -0.631 1.00 0.00 C +HETATM 45 H19R AR A 1 -4.567 2.494 -0.265 1.00 0.00 H +HETATM 46 H19S AR A 1 -5.404 3.221 -1.710 1.00 0.00 H +HETATM 47 C120 AR A 1 -5.684 4.277 0.105 1.00 0.00 C +HETATM 48 H20R AR A 1 -4.825 4.921 -0.113 1.00 0.00 H +HETATM 49 H20S AR A 1 -5.766 4.239 1.200 1.00 0.00 H +HETATM 50 H20T AR A 1 -6.599 4.792 -0.275 1.00 0.00 H +HETATM 51 C2 SPM A 2 -1.359 1.726 1.266 1.00 0.00 C +HETATM 52 HX SPM A 2 -0.566 2.334 1.642 1.00 0.00 H +HETATM 53 C3 SPM A 2 -0.800 0.303 1.243 1.00 0.00 C +HETATM 54 HA SPM A 2 -0.614 -0.071 2.234 1.00 0.00 H +HETATM 55 HB SPM A 2 0.141 0.388 0.695 1.00 0.00 H +HETATM 56 O31 SPM A 2 -1.671 -0.570 0.570 1.00 0.00 O +HETATM 57 P31 SPM A 2 -2.705 -1.514 1.376 1.00 0.00 P +HETATM 58 O32 SPM A 2 -3.101 -2.687 0.340 1.00 0.00 O +HETATM 59 C31 SPM A 2 -4.061 -2.403 -0.664 1.00 0.00 C +HETATM 60 H1A SPM A 2 -4.761 -1.616 -0.262 1.00 0.00 H +HETATM 61 H1B SPM A 2 -4.586 -3.284 -1.013 1.00 0.00 H +HETATM 62 C32 SPM A 2 -3.380 -1.839 -1.909 1.00 0.00 C +HETATM 63 H2A SPM A 2 -3.153 -0.752 -1.817 1.00 0.00 H +HETATM 64 H2B SPM A 2 -4.141 -1.852 -2.691 1.00 0.00 H +HETATM 65 N31 SPM A 2 -2.116 -2.449 -2.538 1.00 0.00 N +HETATM 66 C33 SPM A 2 -0.950 -1.576 -2.257 1.00 0.00 C +HETATM 67 H3A SPM A 2 -0.998 -0.610 -2.784 1.00 0.00 H +HETATM 68 H3B SPM A 2 -1.087 -1.361 -1.224 1.00 0.00 H +HETATM 69 H3C SPM A 2 0.030 -2.081 -2.412 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.775 -3.824 -2.173 1.00 0.00 C +HETATM 71 H4A SPM A 2 -1.048 -4.270 -2.908 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.375 -3.886 -1.160 1.00 0.00 H +HETATM 73 H4C SPM A 2 -2.711 -4.368 -2.278 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.355 -2.324 -4.005 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.636 -2.924 -4.492 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.393 -2.597 -4.221 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.260 -1.283 -4.291 1.00 0.00 H +HETATM 78 O33 SPM A 2 -3.920 -0.639 1.588 1.00 0.00 O +HETATM 79 O34 SPM A 2 -2.023 -2.148 2.503 1.00 0.00 O +HETATM 80 N11 SPM A 2 -2.572 1.744 2.236 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.127 0.916 2.292 1.00 0.00 H +HETATM 82 C11 SPM A 2 -3.172 2.760 2.880 1.00 0.00 C +HETATM 83 O12 SPM A 2 -2.817 3.938 2.697 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.767 2.162 -0.167 1.00 0.00 C +HETATM 85 HR SPM A 2 -2.607 1.471 -0.386 1.00 0.00 H +HETATM 86 O22 SPM A 2 -2.114 3.533 -0.127 1.00 0.00 O +HETATM 87 H22 SPM A 2 -2.236 3.800 0.799 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -0.828 5.652 -1.804 1.00 0.00 C -HETATM 90 H16R SA B 1 -1.677 5.034 -2.039 1.00 0.00 H -HETATM 91 H16S SA B 1 0.069 5.406 -2.302 1.00 0.00 H -HETATM 92 H16T SA B 1 -1.051 6.647 -2.162 1.00 0.00 H -HETATM 93 C115 SA B 1 -0.623 5.649 -0.289 1.00 0.00 C -HETATM 94 H15R SA B 1 -1.483 6.119 0.152 1.00 0.00 H -HETATM 95 H15S SA B 1 0.183 6.393 -0.087 1.00 0.00 H -HETATM 96 C114 SA B 1 -0.324 4.183 0.261 1.00 0.00 C -HETATM 97 H14R SA B 1 0.534 3.654 -0.174 1.00 0.00 H -HETATM 98 H14S SA B 1 -1.155 3.435 0.148 1.00 0.00 H -HETATM 99 C113 SA B 1 -0.315 4.181 1.809 1.00 0.00 C -HETATM 100 H13R SA B 1 -1.195 4.783 2.098 1.00 0.00 H -HETATM 101 H13S SA B 1 0.570 4.760 2.124 1.00 0.00 H -HETATM 102 C112 SA B 1 -0.303 2.814 2.437 1.00 0.00 C -HETATM 103 H12R SA B 1 -1.315 2.459 2.262 1.00 0.00 H -HETATM 104 H12S SA B 1 -0.223 2.812 3.533 1.00 0.00 H -HETATM 105 C111 SA B 1 0.728 1.858 1.860 1.00 0.00 C -HETATM 106 H11R SA B 1 1.727 2.316 2.022 1.00 0.00 H -HETATM 107 H11S SA B 1 0.608 1.879 0.767 1.00 0.00 H -HETATM 108 C110 SA B 1 0.541 0.405 2.224 1.00 0.00 C -HETATM 109 H10R SA B 1 -0.469 0.156 1.947 1.00 0.00 H -HETATM 110 H10S SA B 1 0.479 0.350 3.313 1.00 0.00 H -HETATM 111 C19 SA B 1 1.520 -0.684 1.601 1.00 0.00 C -HETATM 112 H9R SA B 1 2.430 -0.779 2.238 1.00 0.00 H -HETATM 113 H9S SA B 1 1.885 -0.187 0.665 1.00 0.00 H -HETATM 114 C18 SA B 1 0.893 -2.033 1.292 1.00 0.00 C -HETATM 115 H8R SA B 1 -0.127 -2.120 1.624 1.00 0.00 H -HETATM 116 H8S SA B 1 1.309 -2.870 1.804 1.00 0.00 H -HETATM 117 C17 SA B 1 0.773 -2.304 -0.246 1.00 0.00 C -HETATM 118 H7R SA B 1 1.818 -2.660 -0.573 1.00 0.00 H -HETATM 119 H7S SA B 1 0.425 -1.373 -0.787 1.00 0.00 H -HETATM 120 C16 SA B 1 -0.110 -3.484 -0.683 1.00 0.00 C -HETATM 121 H6R SA B 1 0.375 -4.460 -0.456 1.00 0.00 H -HETATM 122 H6S SA B 1 -0.213 -3.530 -1.748 1.00 0.00 H -HETATM 123 C15 SA B 1 -1.584 -3.459 -0.212 1.00 0.00 C -HETATM 124 H5R SA B 1 -1.587 -3.436 0.868 1.00 0.00 H -HETATM 125 H5S SA B 1 -2.010 -4.442 -0.563 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.328 -2.297 -0.805 1.00 0.00 C -HETATM 127 H4R SA B 1 -3.421 -2.488 -0.678 1.00 0.00 H -HETATM 128 H4S SA B 1 -2.114 -2.204 -1.857 1.00 0.00 H -HETATM 129 C13 SA B 1 -2.021 -1.039 0.001 1.00 0.00 C -HETATM 130 H3R SA B 1 -2.076 -1.158 1.118 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.605 0.163 -0.450 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.276 0.906 0.302 1.00 0.00 H +HETATM 89 C116 SA B 1 -2.140 7.594 2.365 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.362 8.164 2.840 1.00 0.00 H +HETATM 91 H16S SA B 1 -2.139 6.688 2.949 1.00 0.00 H +HETATM 92 H16T SA B 1 -3.079 8.077 2.434 1.00 0.00 H +HETATM 93 C115 SA B 1 -1.679 7.282 0.985 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.422 8.175 0.418 1.00 0.00 H +HETATM 95 H15S SA B 1 -2.469 6.854 0.364 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.474 6.258 0.956 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.834 5.301 1.282 1.00 0.00 H +HETATM 98 H14S SA B 1 0.317 6.605 1.619 1.00 0.00 H +HETATM 99 C113 SA B 1 0.070 6.133 -0.474 1.00 0.00 C +HETATM 100 H13R SA B 1 0.295 7.144 -0.919 1.00 0.00 H +HETATM 101 H13S SA B 1 -0.744 5.734 -1.016 1.00 0.00 H +HETATM 102 C112 SA B 1 1.199 5.133 -0.433 1.00 0.00 C +HETATM 103 H12R SA B 1 0.739 4.271 0.157 1.00 0.00 H +HETATM 104 H12S SA B 1 1.928 5.612 0.206 1.00 0.00 H +HETATM 105 C111 SA B 1 2.003 4.683 -1.701 1.00 0.00 C +HETATM 106 H11R SA B 1 1.500 3.858 -2.213 1.00 0.00 H +HETATM 107 H11S SA B 1 2.864 4.205 -1.262 1.00 0.00 H +HETATM 108 C110 SA B 1 2.430 5.761 -2.704 1.00 0.00 C +HETATM 109 H10R SA B 1 3.107 5.271 -3.368 1.00 0.00 H +HETATM 110 H10S SA B 1 3.009 6.526 -2.159 1.00 0.00 H +HETATM 111 C19 SA B 1 1.361 6.291 -3.617 1.00 0.00 C +HETATM 112 H9R SA B 1 1.897 7.023 -4.254 1.00 0.00 H +HETATM 113 H9S SA B 1 0.616 6.777 -3.031 1.00 0.00 H +HETATM 114 C18 SA B 1 0.657 5.282 -4.504 1.00 0.00 C +HETATM 115 H8R SA B 1 1.235 4.389 -4.644 1.00 0.00 H +HETATM 116 H8S SA B 1 0.535 5.803 -5.397 1.00 0.00 H +HETATM 117 C17 SA B 1 -0.642 4.817 -3.864 1.00 0.00 C +HETATM 118 H7R SA B 1 -1.317 5.718 -3.763 1.00 0.00 H +HETATM 119 H7S SA B 1 -0.512 4.491 -2.805 1.00 0.00 H +HETATM 120 C16 SA B 1 -1.404 3.711 -4.614 1.00 0.00 C +HETATM 121 H6R SA B 1 -0.740 2.953 -4.947 1.00 0.00 H +HETATM 122 H6S SA B 1 -1.910 4.146 -5.513 1.00 0.00 H +HETATM 123 C15 SA B 1 -2.496 3.078 -3.809 1.00 0.00 C +HETATM 124 H5R SA B 1 -3.334 3.004 -4.528 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.777 3.836 -3.059 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.182 1.743 -3.179 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.119 0.942 -3.876 1.00 0.00 H +HETATM 128 H4S SA B 1 -3.056 1.541 -2.511 1.00 0.00 H +HETATM 129 C13 SA B 1 -0.892 1.824 -2.430 1.00 0.00 C +HETATM 130 H3R SA B 1 -0.044 1.922 -3.157 1.00 0.00 H +HETATM 131 C12 SA B 1 -0.670 1.971 -1.146 1.00 0.00 C +HETATM 132 H2R SA B 1 0.368 2.039 -0.838 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 1.026 -2.536 -6.133 1.00 0.00 C -HETATM 135 H16R DHA C 1 0.933 -3.015 -7.124 1.00 0.00 H -HETATM 136 C115 DHA C 1 0.525 -1.148 -6.055 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.461 -0.858 -4.975 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.449 -1.039 -6.485 1.00 0.00 H -HETATM 139 C114 DHA C 1 1.409 -0.162 -6.749 1.00 0.00 C -HETATM 140 H14R DHA C 1 2.369 -0.546 -7.091 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.059 1.119 -7.000 1.00 0.00 C -HETATM 142 H13R DHA C 1 1.756 1.795 -7.475 1.00 0.00 H -HETATM 143 C112 DHA C 1 -0.232 1.850 -6.563 1.00 0.00 C -HETATM 144 H12R DHA C 1 -1.084 1.264 -6.881 1.00 0.00 H -HETATM 145 H12S DHA C 1 -0.358 2.829 -6.964 1.00 0.00 H -HETATM 146 C111 DHA C 1 -0.186 1.985 -5.101 1.00 0.00 C -HETATM 147 H11R DHA C 1 -0.781 1.271 -4.595 1.00 0.00 H -HETATM 148 C110 DHA C 1 0.620 2.706 -4.375 1.00 0.00 C -HETATM 149 H10R DHA C 1 0.562 2.539 -3.318 1.00 0.00 H -HETATM 150 C19 DHA C 1 1.630 3.783 -4.853 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.664 4.480 -4.068 1.00 0.00 H -HETATM 152 H9S DHA C 1 1.388 4.314 -5.746 1.00 0.00 H -HETATM 153 C18 DHA C 1 2.999 3.179 -5.003 1.00 0.00 C -HETATM 154 H8R DHA C 1 3.161 2.712 -5.977 1.00 0.00 H -HETATM 155 C17 DHA C 1 3.978 3.161 -4.125 1.00 0.00 C -HETATM 156 H7R DHA C 1 4.933 2.618 -4.452 1.00 0.00 H -HETATM 157 C16 DHA C 1 3.906 3.698 -2.691 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.494 4.723 -2.804 1.00 0.00 H -HETATM 159 H6S DHA C 1 4.910 3.725 -2.165 1.00 0.00 H -HETATM 160 C15 DHA C 1 2.857 2.962 -1.932 1.00 0.00 C -HETATM 161 H5R DHA C 1 1.870 3.319 -1.968 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.081 1.773 -1.299 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.203 1.284 -0.845 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.457 1.106 -1.143 1.00 0.00 C -HETATM 165 H3R DHA C 1 5.300 1.772 -0.818 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.786 0.853 -2.158 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.438 -0.089 -0.201 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.350 0.277 0.816 1.00 0.00 H -HETATM 169 H2S DHA C 1 3.579 -0.716 -0.455 1.00 0.00 H -HETATM 170 C117 DHA C 1 1.781 -3.201 -5.258 1.00 0.00 C -HETATM 171 H17R DHA C 1 2.165 -4.107 -5.609 1.00 0.00 H -HETATM 172 C118 DHA C 1 2.072 -2.810 -3.785 1.00 0.00 C -HETATM 173 H18R DHA C 1 1.282 -3.203 -3.122 1.00 0.00 H -HETATM 174 H18S DHA C 1 3.059 -3.349 -3.520 1.00 0.00 H -HETATM 175 C119 DHA C 1 2.258 -1.417 -3.456 1.00 0.00 C -HETATM 176 H19R DHA C 1 1.406 -0.925 -2.929 1.00 0.00 H -HETATM 177 C120 DHA C 1 3.343 -0.685 -3.773 1.00 0.00 C -HETATM 178 H20R DHA C 1 3.235 0.402 -3.507 1.00 0.00 H -HETATM 179 C121 DHA C 1 4.617 -1.153 -4.391 1.00 0.00 C -HETATM 180 H21R DHA C 1 5.408 -1.195 -3.645 1.00 0.00 H -HETATM 181 H21S DHA C 1 4.594 -2.220 -4.728 1.00 0.00 H -HETATM 182 C122 DHA C 1 4.990 -0.230 -5.486 1.00 0.00 C -HETATM 183 H22R DHA C 1 6.003 -0.408 -5.849 1.00 0.00 H -HETATM 184 H22S DHA C 1 4.801 0.802 -5.086 1.00 0.00 H -HETATM 185 H22T DHA C 1 4.320 -0.416 -6.370 1.00 0.00 H -HETATM 186 C2 SPM C 2 4.930 -2.766 1.226 1.00 0.00 C -HETATM 187 HX SPM C 2 3.973 -2.259 1.284 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.569 -4.227 0.725 1.00 0.00 C -HETATM 189 HA SPM C 2 5.215 -4.884 1.262 1.00 0.00 H -HETATM 190 HB SPM C 2 4.751 -4.249 -0.337 1.00 0.00 H -HETATM 191 O31 SPM C 2 3.154 -4.504 0.940 1.00 0.00 O -HETATM 192 P31 SPM C 2 2.705 -5.353 2.218 1.00 0.00 P -HETATM 193 O32 SPM C 2 1.142 -5.356 2.011 1.00 0.00 O -HETATM 194 C31 SPM C 2 0.332 -6.236 2.786 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.817 -7.222 2.795 1.00 0.00 H -HETATM 196 H1B SPM C 2 -0.661 -6.229 2.371 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.178 -5.799 4.283 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.239 -5.653 4.672 1.00 0.00 H -HETATM 199 H2B SPM C 2 -0.335 -6.540 4.908 1.00 0.00 H -HETATM 200 N31 SPM C 2 -0.510 -4.442 4.490 1.00 0.00 N -HETATM 201 C33 SPM C 2 -1.516 -4.022 3.542 1.00 0.00 C -HETATM 202 H3A SPM C 2 -0.922 -3.656 2.720 1.00 0.00 H -HETATM 203 H3B SPM C 2 -2.068 -4.891 3.327 1.00 0.00 H -HETATM 204 H3C SPM C 2 -2.150 -3.308 4.077 1.00 0.00 H -HETATM 205 C34 SPM C 2 -1.088 -4.461 5.821 1.00 0.00 C -HETATM 206 H4A SPM C 2 -1.535 -3.428 5.944 1.00 0.00 H -HETATM 207 H4B SPM C 2 -1.810 -5.240 5.811 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.241 -4.676 6.501 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.550 -3.383 4.515 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.264 -3.526 5.307 1.00 0.00 H -HETATM 211 H5B SPM C 2 1.029 -3.349 3.536 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.122 -2.433 4.640 1.00 0.00 H -HETATM 213 O33 SPM C 2 2.954 -4.431 3.343 1.00 0.00 O -HETATM 214 O34 SPM C 2 3.172 -6.724 2.193 1.00 0.00 O -HETATM 215 N11 SPM C 2 5.868 -2.086 0.210 1.00 0.00 N -HETATM 216 H11 SPM C 2 6.838 -2.339 0.388 1.00 0.00 H -HETATM 217 C11 SPM C 2 5.718 -0.881 -0.332 1.00 0.00 C -HETATM 218 O12 SPM C 2 6.768 -0.428 -0.755 1.00 0.00 O -HETATM 219 C1 SPM C 2 5.484 -2.598 2.703 1.00 0.00 C -HETATM 220 HR SPM C 2 5.005 -3.395 3.227 1.00 0.00 H -HETATM 221 O22 SPM C 2 6.932 -2.504 2.904 1.00 0.00 O -HETATM 222 H22 SPM C 2 6.960 -2.400 3.868 1.00 0.00 H +HETATM 134 C116 DHA C 1 3.453 -6.466 -3.838 1.00 0.00 C +HETATM 135 H16R DHA C 1 3.429 -7.508 -3.723 1.00 0.00 H +HETATM 136 C115 DHA C 1 2.304 -6.051 -4.773 1.00 0.00 C +HETATM 137 H15R DHA C 1 1.823 -6.918 -5.223 1.00 0.00 H +HETATM 138 H15S DHA C 1 2.741 -5.463 -5.552 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.357 -5.203 -4.013 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.041 -5.591 -3.002 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.833 -4.092 -4.490 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.308 -3.436 -3.814 1.00 0.00 H +HETATM 143 C112 DHA C 1 1.170 -3.524 -5.853 1.00 0.00 C +HETATM 144 H12R DHA C 1 0.903 -4.235 -6.654 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.185 -3.379 -6.105 1.00 0.00 H +HETATM 146 C111 DHA C 1 0.416 -2.247 -6.001 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.445 -2.258 -6.688 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.819 -1.075 -5.472 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.337 -0.130 -5.774 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.039 -1.004 -4.545 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.938 -0.687 -5.136 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.265 -1.992 -4.060 1.00 0.00 H +HETATM 153 C18 DHA C 1 1.740 0.020 -3.443 1.00 0.00 C +HETATM 154 H8R DHA C 1 1.208 -0.280 -2.569 1.00 0.00 H +HETATM 155 C17 DHA C 1 2.274 1.224 -3.303 1.00 0.00 C +HETATM 156 H7R DHA C 1 2.032 1.828 -2.427 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.220 1.863 -4.252 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.833 2.768 -4.787 1.00 0.00 H +HETATM 159 H6S DHA C 1 3.470 1.164 -5.003 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.522 2.348 -3.685 1.00 0.00 C +HETATM 161 H5R DHA C 1 4.752 3.426 -3.746 1.00 0.00 H +HETATM 162 C14 DHA C 1 5.412 1.538 -3.162 1.00 0.00 C +HETATM 163 H4R DHA C 1 6.406 1.959 -2.966 1.00 0.00 H +HETATM 164 C13 DHA C 1 5.442 0.055 -3.118 1.00 0.00 C +HETATM 165 H3R DHA C 1 6.438 -0.277 -3.349 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.936 -0.306 -3.994 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.843 -0.388 -1.811 1.00 0.00 C +HETATM 168 H2R DHA C 1 3.924 0.197 -1.626 1.00 0.00 H +HETATM 169 H2S DHA C 1 4.674 -1.430 -1.852 1.00 0.00 H +HETATM 170 C117 DHA C 1 4.307 -5.714 -3.138 1.00 0.00 C +HETATM 171 H17R DHA C 1 4.855 -6.167 -2.348 1.00 0.00 H +HETATM 172 C118 DHA C 1 4.334 -4.143 -3.026 1.00 0.00 C +HETATM 173 H18R DHA C 1 3.595 -3.806 -3.785 1.00 0.00 H +HETATM 174 H18S DHA C 1 4.089 -3.809 -2.022 1.00 0.00 H +HETATM 175 C119 DHA C 1 5.697 -3.637 -3.401 1.00 0.00 C +HETATM 176 H19R DHA C 1 6.419 -3.758 -2.548 1.00 0.00 H +HETATM 177 C120 DHA C 1 6.129 -3.059 -4.516 1.00 0.00 C +HETATM 178 H20R DHA C 1 7.126 -2.639 -4.531 1.00 0.00 H +HETATM 179 C121 DHA C 1 5.228 -2.643 -5.692 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.092 -3.567 -6.310 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.277 -2.252 -5.289 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.852 -1.608 -6.649 1.00 0.00 C +HETATM 183 H22R DHA C 1 5.199 -1.434 -7.465 1.00 0.00 H +HETATM 184 H22S DHA C 1 6.766 -2.037 -7.060 1.00 0.00 H +HETATM 185 H22T DHA C 1 6.142 -0.670 -6.120 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.196 -0.987 1.012 1.00 0.00 C +HETATM 187 HX SPM C 2 3.433 -0.699 0.302 1.00 0.00 H +HETATM 188 C3 SPM C 2 3.996 -2.585 1.241 1.00 0.00 C +HETATM 189 HA SPM C 2 3.568 -2.826 2.184 1.00 0.00 H +HETATM 190 HB SPM C 2 5.024 -3.017 1.328 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.209 -3.225 0.222 1.00 0.00 O +HETATM 192 P31 SPM C 2 1.672 -3.160 0.105 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.212 -3.315 1.632 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.226 -4.611 2.262 1.00 0.00 C +HETATM 195 H1A SPM C 2 2.134 -4.768 2.818 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.128 -5.311 1.440 1.00 0.00 H +HETATM 197 C32 SPM C 2 -0.114 -4.573 3.128 1.00 0.00 C +HETATM 198 H2A SPM C 2 -0.499 -3.527 3.081 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.014 -4.760 4.192 1.00 0.00 H +HETATM 200 N31 SPM C 2 -1.207 -5.402 2.647 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.872 -6.820 2.766 1.00 0.00 C +HETATM 202 H3A SPM C 2 0.143 -6.983 2.355 1.00 0.00 H +HETATM 203 H3B SPM C 2 -0.980 -7.031 3.833 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.665 -7.390 2.244 1.00 0.00 H +HETATM 205 C34 SPM C 2 -2.420 -5.134 3.410 1.00 0.00 C +HETATM 206 H4A SPM C 2 -2.656 -4.041 3.308 1.00 0.00 H +HETATM 207 H4B SPM C 2 -3.332 -5.671 3.130 1.00 0.00 H +HETATM 208 H4C SPM C 2 -2.183 -5.267 4.496 1.00 0.00 H +HETATM 209 C35 SPM C 2 -1.439 -4.990 1.250 1.00 0.00 C +HETATM 210 H5A SPM C 2 -2.347 -5.290 0.704 1.00 0.00 H +HETATM 211 H5B SPM C 2 -1.504 -3.889 1.277 1.00 0.00 H +HETATM 212 H5C SPM C 2 -0.526 -5.210 0.712 1.00 0.00 H +HETATM 213 O33 SPM C 2 1.181 -4.308 -0.693 1.00 0.00 O +HETATM 214 O34 SPM C 2 1.275 -1.827 -0.392 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.502 -0.499 0.568 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.251 -0.553 1.240 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.841 -0.155 -0.699 1.00 0.00 C +HETATM 218 O12 SPM C 2 7.041 -0.059 -0.918 1.00 0.00 O +HETATM 219 C1 SPM C 2 3.742 -0.219 2.233 1.00 0.00 C +HETATM 220 HR SPM C 2 3.614 0.817 2.029 1.00 0.00 H +HETATM 221 O22 SPM C 2 4.715 -0.423 3.274 1.00 0.00 O +HETATM 222 H22 SPM C 2 4.811 -1.355 3.491 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 3.392 4.323 1.227 1.00 0.00 C -HETATM 225 H16R SA D 1 2.439 4.553 0.699 1.00 0.00 H -HETATM 226 H16S SA D 1 3.124 4.623 2.267 1.00 0.00 H -HETATM 227 H16T SA D 1 3.528 3.210 1.168 1.00 0.00 H -HETATM 228 C115 SA D 1 4.637 5.112 0.696 1.00 0.00 C -HETATM 229 H15R SA D 1 4.379 6.177 0.765 1.00 0.00 H -HETATM 230 H15S SA D 1 4.749 4.855 -0.309 1.00 0.00 H -HETATM 231 C114 SA D 1 5.929 4.876 1.482 1.00 0.00 C -HETATM 232 H14R SA D 1 5.935 5.320 2.493 1.00 0.00 H -HETATM 233 H14S SA D 1 6.701 5.458 1.051 1.00 0.00 H -HETATM 234 C113 SA D 1 6.417 3.418 1.372 1.00 0.00 C -HETATM 235 H13R SA D 1 6.750 3.213 0.379 1.00 0.00 H -HETATM 236 H13S SA D 1 5.591 2.700 1.538 1.00 0.00 H -HETATM 237 C112 SA D 1 7.608 3.105 2.299 1.00 0.00 C -HETATM 238 H12R SA D 1 8.255 4.030 2.480 1.00 0.00 H -HETATM 239 H12S SA D 1 8.259 2.420 1.854 1.00 0.00 H -HETATM 240 C111 SA D 1 7.294 2.592 3.690 1.00 0.00 C -HETATM 241 H11R SA D 1 8.112 2.620 4.328 1.00 0.00 H -HETATM 242 H11S SA D 1 6.920 1.580 3.673 1.00 0.00 H -HETATM 243 C110 SA D 1 6.287 3.363 4.505 1.00 0.00 C -HETATM 244 H10R SA D 1 5.329 3.422 3.970 1.00 0.00 H -HETATM 245 H10S SA D 1 6.582 4.410 4.564 1.00 0.00 H -HETATM 246 C19 SA D 1 6.028 2.764 5.943 1.00 0.00 C -HETATM 247 H9R SA D 1 6.854 3.077 6.584 1.00 0.00 H -HETATM 248 H9S SA D 1 6.001 1.683 5.843 1.00 0.00 H -HETATM 249 C18 SA D 1 4.768 3.328 6.507 1.00 0.00 C -HETATM 250 H8R SA D 1 4.513 4.293 6.110 1.00 0.00 H -HETATM 251 H8S SA D 1 5.025 3.569 7.548 1.00 0.00 H -HETATM 252 C17 SA D 1 3.499 2.549 6.363 1.00 0.00 C -HETATM 253 H7R SA D 1 2.735 3.098 6.881 1.00 0.00 H -HETATM 254 H7S SA D 1 3.551 1.599 6.917 1.00 0.00 H -HETATM 255 C16 SA D 1 2.892 2.415 4.972 1.00 0.00 C -HETATM 256 H6R SA D 1 2.971 3.403 4.478 1.00 0.00 H -HETATM 257 H6S SA D 1 1.800 2.176 5.114 1.00 0.00 H -HETATM 258 C15 SA D 1 3.558 1.267 4.123 1.00 0.00 C -HETATM 259 H5R SA D 1 4.589 1.428 4.029 1.00 0.00 H -HETATM 260 H5S SA D 1 3.121 1.206 3.121 1.00 0.00 H -HETATM 261 C14 SA D 1 3.280 -0.054 4.825 1.00 0.00 C -HETATM 262 H4R SA D 1 2.245 -0.177 5.081 1.00 0.00 H -HETATM 263 H4S SA D 1 3.740 -0.046 5.739 1.00 0.00 H -HETATM 264 C13 SA D 1 3.904 -1.294 4.141 1.00 0.00 C -HETATM 265 H3R SA D 1 3.386 -2.195 4.376 1.00 0.00 H -HETATM 266 C12 SA D 1 5.001 -1.350 3.310 1.00 0.00 C -HETATM 267 H2R SA D 1 5.571 -0.466 3.110 1.00 0.00 H +HETATM 224 C116 SA D 1 8.284 3.192 -1.084 1.00 0.00 C +HETATM 225 H16R SA D 1 7.881 3.974 -1.745 1.00 0.00 H +HETATM 226 H16S SA D 1 7.935 2.198 -1.347 1.00 0.00 H +HETATM 227 H16T SA D 1 9.353 3.291 -1.023 1.00 0.00 H +HETATM 228 C115 SA D 1 7.592 3.494 0.245 1.00 0.00 C +HETATM 229 H15R SA D 1 7.907 4.460 0.557 1.00 0.00 H +HETATM 230 H15S SA D 1 7.934 2.801 1.088 1.00 0.00 H +HETATM 231 C114 SA D 1 6.082 3.315 0.190 1.00 0.00 C +HETATM 232 H14R SA D 1 5.963 2.327 -0.181 1.00 0.00 H +HETATM 233 H14S SA D 1 5.726 3.989 -0.554 1.00 0.00 H +HETATM 234 C113 SA D 1 5.558 3.378 1.612 1.00 0.00 C +HETATM 235 H13R SA D 1 6.033 4.267 2.103 1.00 0.00 H +HETATM 236 H13S SA D 1 5.868 2.537 2.252 1.00 0.00 H +HETATM 237 C112 SA D 1 4.023 3.716 1.719 1.00 0.00 C +HETATM 238 H12R SA D 1 3.432 3.075 1.089 1.00 0.00 H +HETATM 239 H12S SA D 1 3.863 4.785 1.447 1.00 0.00 H +HETATM 240 C111 SA D 1 3.409 3.546 3.142 1.00 0.00 C +HETATM 241 H11R SA D 1 4.145 3.888 3.938 1.00 0.00 H +HETATM 242 H11S SA D 1 3.238 2.431 3.333 1.00 0.00 H +HETATM 243 C110 SA D 1 2.075 4.294 3.114 1.00 0.00 C +HETATM 244 H10R SA D 1 1.357 4.008 2.291 1.00 0.00 H +HETATM 245 H10S SA D 1 2.415 5.327 2.872 1.00 0.00 H +HETATM 246 C19 SA D 1 1.323 4.440 4.466 1.00 0.00 C +HETATM 247 H9R SA D 1 0.681 5.336 4.308 1.00 0.00 H +HETATM 248 H9S SA D 1 2.053 4.585 5.332 1.00 0.00 H +HETATM 249 C18 SA D 1 0.338 3.342 4.870 1.00 0.00 C +HETATM 250 H8R SA D 1 -0.307 3.224 3.997 1.00 0.00 H +HETATM 251 H8S SA D 1 -0.287 3.709 5.604 1.00 0.00 H +HETATM 252 C17 SA D 1 0.922 1.960 5.348 1.00 0.00 C +HETATM 253 H7R SA D 1 1.403 2.131 6.348 1.00 0.00 H +HETATM 254 H7S SA D 1 1.678 1.649 4.669 1.00 0.00 H +HETATM 255 C16 SA D 1 -0.139 0.885 5.511 1.00 0.00 C +HETATM 256 H6R SA D 1 -0.983 0.868 4.785 1.00 0.00 H +HETATM 257 H6S SA D 1 -0.723 1.177 6.399 1.00 0.00 H +HETATM 258 C15 SA D 1 0.262 -0.557 5.834 1.00 0.00 C +HETATM 259 H5R SA D 1 0.959 -0.595 6.667 1.00 0.00 H +HETATM 260 H5S SA D 1 -0.616 -0.939 6.209 1.00 0.00 H +HETATM 261 C14 SA D 1 0.741 -1.450 4.656 1.00 0.00 C +HETATM 262 H4R SA D 1 0.952 -2.482 5.030 1.00 0.00 H +HETATM 263 H4S SA D 1 0.009 -1.530 3.851 1.00 0.00 H +HETATM 264 C13 SA D 1 2.006 -0.810 4.097 1.00 0.00 C +HETATM 265 H3R SA D 1 2.739 -0.474 4.876 1.00 0.00 H +HETATM 266 C12 SA D 1 2.326 -0.662 2.779 1.00 0.00 C +HETATM 267 H2R SA D 1 1.643 -1.146 2.084 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 4 -HETATM 1 C116 AR A 1 -8.428 -1.077 -1.208 1.00 0.00 C -HETATM 2 H16R AR A 1 -9.131 -1.038 -2.043 1.00 0.00 H -HETATM 3 H16S AR A 1 -8.996 -0.808 -0.283 1.00 0.00 H -HETATM 4 C115 AR A 1 -7.752 -2.467 -1.053 1.00 0.00 C -HETATM 5 H15R AR A 1 -7.927 -3.147 -1.906 1.00 0.00 H -HETATM 6 C114 AR A 1 -6.808 -2.756 -0.162 1.00 0.00 C -HETATM 7 H14R AR A 1 -6.257 -3.690 -0.166 1.00 0.00 H -HETATM 8 C113 AR A 1 -6.359 -1.934 1.120 1.00 0.00 C -HETATM 9 H13R AR A 1 -7.218 -1.285 1.346 1.00 0.00 H -HETATM 10 H13S AR A 1 -5.528 -1.274 0.965 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.068 -2.820 2.343 1.00 0.00 C -HETATM 12 H12R AR A 1 -6.819 -3.579 2.547 1.00 0.00 H -HETATM 13 C111 AR A 1 -5.072 -2.594 3.225 1.00 0.00 C -HETATM 14 H11R AR A 1 -5.064 -3.256 4.121 1.00 0.00 H -HETATM 15 C110 AR A 1 -4.201 -1.344 3.276 1.00 0.00 C -HETATM 16 H10R AR A 1 -4.693 -0.441 2.951 1.00 0.00 H -HETATM 17 H10S AR A 1 -3.268 -1.440 2.643 1.00 0.00 H -HETATM 18 C19 AR A 1 -3.698 -1.118 4.676 1.00 0.00 C -HETATM 19 H9R AR A 1 -4.003 -1.917 5.316 1.00 0.00 H -HETATM 20 C18 AR A 1 -3.025 -0.067 5.070 1.00 0.00 C -HETATM 21 H8R AR A 1 -2.727 -0.047 6.141 1.00 0.00 H -HETATM 22 C17 AR A 1 -2.671 1.174 4.334 1.00 0.00 C -HETATM 23 H7R AR A 1 -2.705 1.136 3.233 1.00 0.00 H -HETATM 24 H7S AR A 1 -1.694 1.513 4.663 1.00 0.00 H -HETATM 25 C16 AR A 1 -3.655 2.217 4.806 1.00 0.00 C -HETATM 26 H6R AR A 1 -3.569 2.461 5.838 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.571 2.929 4.076 1.00 0.00 C -HETATM 28 H5R AR A 1 -5.123 3.718 4.577 1.00 0.00 H -HETATM 29 C14 AR A 1 -4.948 2.665 2.651 1.00 0.00 C -HETATM 30 H4R AR A 1 -6.037 2.749 2.427 1.00 0.00 H -HETATM 31 H4S AR A 1 -4.633 1.603 2.288 1.00 0.00 H -HETATM 32 C13 AR A 1 -4.213 3.725 1.757 1.00 0.00 C -HETATM 33 H3R AR A 1 -3.077 3.680 1.949 1.00 0.00 H -HETATM 34 H3S AR A 1 -4.555 4.746 2.046 1.00 0.00 H -HETATM 35 C12 AR A 1 -4.434 3.755 0.244 1.00 0.00 C -HETATM 36 H2R AR A 1 -3.936 4.628 -0.137 1.00 0.00 H -HETATM 37 H2S AR A 1 -5.461 4.012 0.100 1.00 0.00 H -HETATM 38 C117 AR A 1 -7.403 0.069 -1.543 1.00 0.00 C -HETATM 39 H17R AR A 1 -6.700 0.181 -0.754 1.00 0.00 H -HETATM 40 H17S AR A 1 -6.919 -0.363 -2.443 1.00 0.00 H -HETATM 41 C118 AR A 1 -8.092 1.435 -1.882 1.00 0.00 C -HETATM 42 H18R AR A 1 -8.870 1.352 -2.582 1.00 0.00 H -HETATM 43 H18S AR A 1 -8.525 1.842 -0.916 1.00 0.00 H -HETATM 44 C119 AR A 1 -7.077 2.477 -2.375 1.00 0.00 C -HETATM 45 H19R AR A 1 -6.314 2.674 -1.648 1.00 0.00 H -HETATM 46 H19S AR A 1 -6.541 1.930 -3.146 1.00 0.00 H -HETATM 47 C120 AR A 1 -7.593 3.783 -3.175 1.00 0.00 C -HETATM 48 H20R AR A 1 -6.809 4.331 -3.707 1.00 0.00 H -HETATM 49 H20S AR A 1 -8.147 4.468 -2.479 1.00 0.00 H -HETATM 50 H20T AR A 1 -8.368 3.501 -3.911 1.00 0.00 H -HETATM 51 C2 SPM A 2 -2.832 1.403 -2.265 1.00 0.00 C -HETATM 52 HX SPM A 2 -2.465 1.884 -3.153 1.00 0.00 H -HETATM 53 C3 SPM A 2 -3.887 0.358 -2.692 1.00 0.00 C -HETATM 54 HA SPM A 2 -4.808 0.467 -2.058 1.00 0.00 H -HETATM 55 HB SPM A 2 -3.615 -0.629 -2.638 1.00 0.00 H -HETATM 56 O31 SPM A 2 -4.337 0.681 -4.029 1.00 0.00 O -HETATM 57 P31 SPM A 2 -3.783 -0.102 -5.284 1.00 0.00 P -HETATM 58 O32 SPM A 2 -4.645 -1.495 -5.317 1.00 0.00 O -HETATM 59 C31 SPM A 2 -4.490 -2.583 -4.375 1.00 0.00 C -HETATM 60 H1A SPM A 2 -5.463 -2.702 -3.897 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.773 -2.329 -3.622 1.00 0.00 H -HETATM 62 C32 SPM A 2 -4.098 -3.901 -5.144 1.00 0.00 C -HETATM 63 H2A SPM A 2 -4.809 -3.818 -5.956 1.00 0.00 H -HETATM 64 H2B SPM A 2 -4.397 -4.653 -4.491 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.640 -4.094 -5.653 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.454 -3.111 -6.784 1.00 0.00 C -HETATM 67 H3A SPM A 2 -2.089 -2.195 -6.344 1.00 0.00 H -HETATM 68 H3B SPM A 2 -1.777 -3.442 -7.594 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.445 -2.906 -7.249 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.621 -3.781 -4.627 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.606 -2.729 -4.236 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.861 -4.434 -3.773 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.698 -4.089 -5.050 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.578 -5.470 -6.202 1.00 0.00 C -HETATM 75 H5A SPM A 2 -1.497 -5.665 -6.368 1.00 0.00 H -HETATM 76 H5B SPM A 2 -3.014 -6.147 -5.495 1.00 0.00 H -HETATM 77 H5C SPM A 2 -3.214 -5.427 -7.043 1.00 0.00 H -HETATM 78 O33 SPM A 2 -2.434 -0.620 -5.012 1.00 0.00 O -HETATM 79 O34 SPM A 2 -4.157 0.675 -6.507 1.00 0.00 O -HETATM 80 N11 SPM A 2 -3.368 2.515 -1.471 1.00 0.00 N -HETATM 81 H11 SPM A 2 -3.060 3.428 -1.732 1.00 0.00 H -HETATM 82 C11 SPM A 2 -4.163 2.410 -0.405 1.00 0.00 C -HETATM 83 O12 SPM A 2 -4.678 1.371 -0.001 1.00 0.00 O -HETATM 84 C1 SPM A 2 -1.559 0.783 -1.750 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.892 1.594 -1.670 1.00 0.00 H -HETATM 86 O22 SPM A 2 -0.875 -0.145 -2.546 1.00 0.00 O -HETATM 87 H22 SPM A 2 -1.291 -0.193 -3.411 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.465 -0.563 -0.738 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.418 -0.198 -0.419 1.00 0.00 H +HETATM 3 H16S AR A 1 -7.018 -1.007 0.146 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.707 -1.669 -1.653 1.00 0.00 C +HETATM 5 H15R AR A 1 -8.001 -1.437 -2.663 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.614 -2.978 -1.279 1.00 0.00 C +HETATM 7 H14R AR A 1 -7.764 -3.713 -2.097 1.00 0.00 H +HETATM 8 C113 AR A 1 -7.565 -3.553 0.139 1.00 0.00 C +HETATM 9 H13R AR A 1 -8.274 -4.323 0.166 1.00 0.00 H +HETATM 10 H13S AR A 1 -7.822 -2.823 0.858 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.235 -4.205 0.463 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.765 -4.770 -0.397 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.419 -3.858 1.457 1.00 0.00 C +HETATM 14 H11R AR A 1 -4.327 -4.059 1.439 1.00 0.00 H +HETATM 15 C110 AR A 1 -5.857 -3.195 2.778 1.00 0.00 C +HETATM 16 H10R AR A 1 -6.904 -3.190 2.855 1.00 0.00 H +HETATM 17 H10S AR A 1 -5.419 -2.233 2.756 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.338 -3.942 3.976 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.821 -4.908 4.158 1.00 0.00 H +HETATM 20 C18 AR A 1 -4.571 -3.500 4.970 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.396 -4.214 5.765 1.00 0.00 H +HETATM 22 C17 AR A 1 -3.891 -2.166 5.070 1.00 0.00 C +HETATM 23 H7R AR A 1 -4.010 -1.636 4.113 1.00 0.00 H +HETATM 24 H7S AR A 1 -2.861 -2.346 5.335 1.00 0.00 H +HETATM 25 C16 AR A 1 -4.532 -1.389 6.218 1.00 0.00 C +HETATM 26 H6R AR A 1 -4.869 -2.083 6.939 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.719 -0.085 6.281 1.00 0.00 C +HETATM 28 H5R AR A 1 -5.204 0.414 7.148 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.154 0.845 5.209 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.274 0.493 4.642 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.891 1.850 5.630 1.00 0.00 H +HETATM 32 C13 AR A 1 -5.266 1.263 4.140 1.00 0.00 C +HETATM 33 H3R AR A 1 -6.170 1.495 4.733 1.00 0.00 H +HETATM 34 H3S AR A 1 -5.478 0.469 3.457 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.924 2.584 3.344 1.00 0.00 C +HETATM 36 H2R AR A 1 -5.126 3.437 3.947 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.611 2.640 2.466 1.00 0.00 H +HETATM 38 C117 AR A 1 -6.687 0.599 -1.224 1.00 0.00 C +HETATM 39 H17R AR A 1 -5.696 0.356 -1.419 1.00 0.00 H +HETATM 40 H17S AR A 1 -7.208 0.869 -2.158 1.00 0.00 H +HETATM 41 C118 AR A 1 -6.683 1.804 -0.307 1.00 0.00 C +HETATM 42 H18R AR A 1 -7.531 2.482 -0.431 1.00 0.00 H +HETATM 43 H18S AR A 1 -6.787 1.567 0.779 1.00 0.00 H +HETATM 44 C119 AR A 1 -5.472 2.700 -0.480 1.00 0.00 C +HETATM 45 H19R AR A 1 -4.683 2.186 0.010 1.00 0.00 H +HETATM 46 H19S AR A 1 -5.133 2.784 -1.505 1.00 0.00 H +HETATM 47 C120 AR A 1 -5.696 4.085 0.016 1.00 0.00 C +HETATM 48 H20R AR A 1 -4.848 4.709 0.062 1.00 0.00 H +HETATM 49 H20S AR A 1 -6.138 4.020 1.017 1.00 0.00 H +HETATM 50 H20T AR A 1 -6.319 4.574 -0.712 1.00 0.00 H +HETATM 51 C2 SPM A 2 -1.607 1.653 1.384 1.00 0.00 C +HETATM 52 HX SPM A 2 -0.904 2.362 1.911 1.00 0.00 H +HETATM 53 C3 SPM A 2 -0.870 0.228 1.438 1.00 0.00 C +HETATM 54 HA SPM A 2 -0.755 -0.067 2.425 1.00 0.00 H +HETATM 55 HB SPM A 2 0.076 0.342 0.934 1.00 0.00 H +HETATM 56 O31 SPM A 2 -1.570 -0.728 0.696 1.00 0.00 O +HETATM 57 P31 SPM A 2 -2.677 -1.629 1.490 1.00 0.00 P +HETATM 58 O32 SPM A 2 -2.861 -2.777 0.399 1.00 0.00 O +HETATM 59 C31 SPM A 2 -3.771 -2.616 -0.755 1.00 0.00 C +HETATM 60 H1A SPM A 2 -4.646 -2.032 -0.316 1.00 0.00 H +HETATM 61 H1B SPM A 2 -4.118 -3.589 -1.117 1.00 0.00 H +HETATM 62 C32 SPM A 2 -3.121 -1.847 -1.853 1.00 0.00 C +HETATM 63 H2A SPM A 2 -2.806 -0.926 -1.345 1.00 0.00 H +HETATM 64 H2B SPM A 2 -3.833 -1.707 -2.664 1.00 0.00 H +HETATM 65 N31 SPM A 2 -1.878 -2.377 -2.477 1.00 0.00 N +HETATM 66 C33 SPM A 2 -0.733 -1.505 -2.225 1.00 0.00 C +HETATM 67 H3A SPM A 2 -0.689 -0.746 -2.939 1.00 0.00 H +HETATM 68 H3B SPM A 2 -0.703 -1.227 -1.172 1.00 0.00 H +HETATM 69 H3C SPM A 2 0.200 -2.084 -2.229 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.566 -3.761 -2.018 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.765 -4.033 -2.704 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.152 -3.693 -1.045 1.00 0.00 H +HETATM 73 H4C SPM A 2 -2.474 -4.304 -2.012 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.138 -2.295 -3.922 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.296 -2.704 -4.457 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.066 -2.807 -4.210 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.169 -1.223 -4.059 1.00 0.00 H +HETATM 78 O33 SPM A 2 -3.898 -0.783 1.562 1.00 0.00 O +HETATM 79 O34 SPM A 2 -2.012 -2.168 2.663 1.00 0.00 O +HETATM 80 N11 SPM A 2 -2.918 1.626 2.215 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.500 0.736 2.162 1.00 0.00 H +HETATM 82 C11 SPM A 2 -3.533 2.682 2.740 1.00 0.00 C +HETATM 83 O12 SPM A 2 -2.997 3.769 2.710 1.00 0.00 O +HETATM 84 C1 SPM A 2 -1.823 1.995 -0.093 1.00 0.00 C +HETATM 85 HR SPM A 2 -2.602 1.285 -0.450 1.00 0.00 H +HETATM 86 O22 SPM A 2 -2.301 3.342 -0.106 1.00 0.00 O +HETATM 87 H22 SPM A 2 -2.880 3.462 0.632 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -0.906 5.678 -1.782 1.00 0.00 C -HETATM 90 H16R SA B 1 -2.013 5.744 -2.051 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.483 4.831 -2.316 1.00 0.00 H -HETATM 92 H16T SA B 1 -0.385 6.586 -2.130 1.00 0.00 H -HETATM 93 C115 SA B 1 -0.588 5.598 -0.258 1.00 0.00 C -HETATM 94 H15R SA B 1 -1.351 6.237 0.124 1.00 0.00 H -HETATM 95 H15S SA B 1 0.393 6.058 -0.024 1.00 0.00 H -HETATM 96 C114 SA B 1 -0.706 4.202 0.274 1.00 0.00 C -HETATM 97 H14R SA B 1 -0.113 3.533 -0.249 1.00 0.00 H -HETATM 98 H14S SA B 1 -1.712 3.853 0.235 1.00 0.00 H -HETATM 99 C113 SA B 1 -0.435 4.175 1.790 1.00 0.00 C -HETATM 100 H13R SA B 1 -1.176 4.688 2.380 1.00 0.00 H -HETATM 101 H13S SA B 1 0.626 4.566 1.843 1.00 0.00 H -HETATM 102 C112 SA B 1 -0.451 2.783 2.381 1.00 0.00 C -HETATM 103 H12R SA B 1 -1.432 2.401 2.204 1.00 0.00 H -HETATM 104 H12S SA B 1 -0.287 2.847 3.435 1.00 0.00 H -HETATM 105 C111 SA B 1 0.632 1.823 1.815 1.00 0.00 C -HETATM 106 H11R SA B 1 1.605 2.350 1.999 1.00 0.00 H -HETATM 107 H11S SA B 1 0.470 1.823 0.759 1.00 0.00 H -HETATM 108 C110 SA B 1 0.563 0.373 2.335 1.00 0.00 C -HETATM 109 H10R SA B 1 -0.395 0.066 2.031 1.00 0.00 H -HETATM 110 H10S SA B 1 0.690 0.328 3.413 1.00 0.00 H -HETATM 111 C19 SA B 1 1.596 -0.629 1.603 1.00 0.00 C -HETATM 112 H9R SA B 1 2.456 -0.765 2.208 1.00 0.00 H -HETATM 113 H9S SA B 1 1.979 -0.180 0.718 1.00 0.00 H -HETATM 114 C18 SA B 1 0.914 -1.948 1.325 1.00 0.00 C -HETATM 115 H8R SA B 1 -0.098 -1.972 1.859 1.00 0.00 H -HETATM 116 H8S SA B 1 1.496 -2.803 1.761 1.00 0.00 H -HETATM 117 C17 SA B 1 0.679 -2.250 -0.188 1.00 0.00 C -HETATM 118 H7R SA B 1 1.667 -2.472 -0.710 1.00 0.00 H -HETATM 119 H7S SA B 1 0.478 -1.324 -0.783 1.00 0.00 H -HETATM 120 C16 SA B 1 -0.217 -3.480 -0.560 1.00 0.00 C -HETATM 121 H6R SA B 1 0.147 -4.369 -0.092 1.00 0.00 H -HETATM 122 H6S SA B 1 -0.014 -3.625 -1.607 1.00 0.00 H -HETATM 123 C15 SA B 1 -1.748 -3.369 -0.211 1.00 0.00 C -HETATM 124 H5R SA B 1 -1.825 -3.242 0.832 1.00 0.00 H -HETATM 125 H5S SA B 1 -2.261 -4.301 -0.437 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.438 -2.126 -0.858 1.00 0.00 C -HETATM 127 H4R SA B 1 -3.465 -2.411 -1.054 1.00 0.00 H -HETATM 128 H4S SA B 1 -1.946 -2.047 -1.803 1.00 0.00 H -HETATM 129 C13 SA B 1 -2.234 -0.975 0.036 1.00 0.00 C -HETATM 130 H3R SA B 1 -2.396 -1.342 1.054 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.744 0.192 -0.340 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.634 0.967 0.448 1.00 0.00 H +HETATM 89 C116 SA B 1 -2.358 7.471 2.298 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.628 8.001 2.942 1.00 0.00 H +HETATM 91 H16S SA B 1 -2.686 6.568 2.807 1.00 0.00 H +HETATM 92 H16T SA B 1 -3.206 8.103 2.079 1.00 0.00 H +HETATM 93 C115 SA B 1 -1.666 6.962 1.011 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.565 7.795 0.323 1.00 0.00 H +HETATM 95 H15S SA B 1 -2.387 6.220 0.658 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.360 6.195 1.039 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.461 5.233 1.490 1.00 0.00 H +HETATM 98 H14S SA B 1 0.369 6.678 1.656 1.00 0.00 H +HETATM 99 C113 SA B 1 0.138 6.032 -0.427 1.00 0.00 C +HETATM 100 H13R SA B 1 0.368 7.108 -0.769 1.00 0.00 H +HETATM 101 H13S SA B 1 -0.705 5.628 -0.923 1.00 0.00 H +HETATM 102 C112 SA B 1 1.329 5.070 -0.513 1.00 0.00 C +HETATM 103 H12R SA B 1 0.906 4.213 0.091 1.00 0.00 H +HETATM 104 H12S SA B 1 2.081 5.535 0.007 1.00 0.00 H +HETATM 105 C111 SA B 1 1.837 4.649 -1.868 1.00 0.00 C +HETATM 106 H11R SA B 1 1.036 3.989 -2.231 1.00 0.00 H +HETATM 107 H11S SA B 1 2.801 4.123 -1.767 1.00 0.00 H +HETATM 108 C110 SA B 1 2.133 5.779 -2.869 1.00 0.00 C +HETATM 109 H10R SA B 1 2.781 5.317 -3.610 1.00 0.00 H +HETATM 110 H10S SA B 1 2.734 6.529 -2.386 1.00 0.00 H +HETATM 111 C19 SA B 1 1.004 6.392 -3.585 1.00 0.00 C +HETATM 112 H9R SA B 1 1.471 7.142 -4.217 1.00 0.00 H +HETATM 113 H9S SA B 1 0.266 6.840 -2.924 1.00 0.00 H +HETATM 114 C18 SA B 1 0.271 5.412 -4.478 1.00 0.00 C +HETATM 115 H8R SA B 1 0.932 4.568 -4.803 1.00 0.00 H +HETATM 116 H8S SA B 1 -0.085 5.891 -5.412 1.00 0.00 H +HETATM 117 C17 SA B 1 -0.951 4.868 -3.765 1.00 0.00 C +HETATM 118 H7R SA B 1 -1.634 5.704 -3.466 1.00 0.00 H +HETATM 119 H7S SA B 1 -0.725 4.384 -2.768 1.00 0.00 H +HETATM 120 C16 SA B 1 -1.765 3.812 -4.522 1.00 0.00 C +HETATM 121 H6R SA B 1 -1.127 3.093 -4.984 1.00 0.00 H +HETATM 122 H6S SA B 1 -2.315 4.302 -5.326 1.00 0.00 H +HETATM 123 C15 SA B 1 -2.701 3.051 -3.575 1.00 0.00 C +HETATM 124 H5R SA B 1 -3.622 2.941 -4.140 1.00 0.00 H +HETATM 125 H5S SA B 1 -2.988 3.646 -2.702 1.00 0.00 H +HETATM 126 C14 SA B 1 -1.958 1.732 -3.135 1.00 0.00 C +HETATM 127 H4R SA B 1 -1.530 1.121 -3.928 1.00 0.00 H +HETATM 128 H4S SA B 1 -2.631 1.007 -2.592 1.00 0.00 H +HETATM 129 C13 SA B 1 -0.742 1.998 -2.258 1.00 0.00 C +HETATM 130 H3R SA B 1 0.230 1.930 -2.836 1.00 0.00 H +HETATM 131 C12 SA B 1 -0.614 2.063 -0.981 1.00 0.00 C +HETATM 132 H2R SA B 1 0.355 2.144 -0.491 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 0.920 -2.637 -6.515 1.00 0.00 C -HETATM 135 H16R DHA C 1 0.539 -3.108 -7.453 1.00 0.00 H -HETATM 136 C115 DHA C 1 0.448 -1.203 -6.380 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.073 -1.046 -5.351 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.403 -1.131 -7.005 1.00 0.00 H -HETATM 139 C114 DHA C 1 1.532 -0.252 -6.683 1.00 0.00 C -HETATM 140 H14R DHA C 1 2.516 -0.647 -6.659 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.378 1.048 -6.688 1.00 0.00 C -HETATM 142 H13R DHA C 1 2.278 1.612 -6.749 1.00 0.00 H -HETATM 143 C112 DHA C 1 0.090 1.755 -6.395 1.00 0.00 C -HETATM 144 H12R DHA C 1 -0.764 1.098 -6.647 1.00 0.00 H -HETATM 145 H12S DHA C 1 0.170 2.655 -7.030 1.00 0.00 H -HETATM 146 C111 DHA C 1 -0.055 2.164 -4.922 1.00 0.00 C -HETATM 147 H11R DHA C 1 -0.847 1.654 -4.364 1.00 0.00 H -HETATM 148 C110 DHA C 1 0.694 2.943 -4.162 1.00 0.00 C -HETATM 149 H10R DHA C 1 0.413 2.888 -3.126 1.00 0.00 H -HETATM 150 C19 DHA C 1 1.748 3.975 -4.608 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.973 4.785 -3.893 1.00 0.00 H -HETATM 152 H9S DHA C 1 1.354 4.467 -5.482 1.00 0.00 H -HETATM 153 C18 DHA C 1 3.057 3.344 -4.929 1.00 0.00 C -HETATM 154 H8R DHA C 1 3.221 2.883 -5.902 1.00 0.00 H -HETATM 155 C17 DHA C 1 4.004 3.228 -4.022 1.00 0.00 C -HETATM 156 H7R DHA C 1 4.973 2.779 -4.348 1.00 0.00 H -HETATM 157 C16 DHA C 1 3.870 3.567 -2.564 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.793 4.599 -2.358 1.00 0.00 H -HETATM 159 H6S DHA C 1 4.890 3.314 -2.193 1.00 0.00 H -HETATM 160 C15 DHA C 1 2.776 2.776 -1.855 1.00 0.00 C -HETATM 161 H5R DHA C 1 1.777 3.151 -1.907 1.00 0.00 H -HETATM 162 C14 DHA C 1 3.063 1.604 -1.304 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.295 0.933 -0.922 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.508 0.993 -1.162 1.00 0.00 C -HETATM 165 H3R DHA C 1 5.194 1.645 -0.683 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.815 0.839 -2.155 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.505 -0.273 -0.295 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.275 0.021 0.763 1.00 0.00 H -HETATM 169 H2S DHA C 1 3.729 -0.980 -0.710 1.00 0.00 H -HETATM 170 C117 DHA C 1 1.658 -3.368 -5.632 1.00 0.00 C -HETATM 171 H17R DHA C 1 1.927 -4.387 -5.897 1.00 0.00 H -HETATM 172 C118 DHA C 1 2.235 -2.960 -4.265 1.00 0.00 C -HETATM 173 H18R DHA C 1 1.695 -3.492 -3.444 1.00 0.00 H -HETATM 174 H18S DHA C 1 3.269 -3.187 -4.055 1.00 0.00 H -HETATM 175 C119 DHA C 1 2.208 -1.466 -3.957 1.00 0.00 C -HETATM 176 H19R DHA C 1 1.227 -1.046 -3.591 1.00 0.00 H -HETATM 177 C120 DHA C 1 3.289 -0.728 -4.044 1.00 0.00 C -HETATM 178 H20R DHA C 1 3.199 0.361 -3.870 1.00 0.00 H -HETATM 179 C121 DHA C 1 4.586 -1.047 -4.724 1.00 0.00 C -HETATM 180 H21R DHA C 1 5.298 -1.493 -3.975 1.00 0.00 H -HETATM 181 H21S DHA C 1 4.240 -1.819 -5.491 1.00 0.00 H -HETATM 182 C122 DHA C 1 5.166 0.172 -5.443 1.00 0.00 C -HETATM 183 H22R DHA C 1 5.943 -0.116 -6.125 1.00 0.00 H -HETATM 184 H22S DHA C 1 5.677 0.851 -4.745 1.00 0.00 H -HETATM 185 H22T DHA C 1 4.369 0.772 -5.941 1.00 0.00 H -HETATM 186 C2 SPM C 2 5.032 -2.849 1.296 1.00 0.00 C -HETATM 187 HX SPM C 2 4.043 -2.288 1.259 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.715 -4.311 0.757 1.00 0.00 C -HETATM 189 HA SPM C 2 5.462 -5.080 1.031 1.00 0.00 H -HETATM 190 HB SPM C 2 4.842 -4.324 -0.368 1.00 0.00 H -HETATM 191 O31 SPM C 2 3.345 -4.605 1.002 1.00 0.00 O -HETATM 192 P31 SPM C 2 2.758 -5.446 2.189 1.00 0.00 P -HETATM 193 O32 SPM C 2 1.213 -5.243 2.055 1.00 0.00 O -HETATM 194 C31 SPM C 2 0.293 -6.178 2.568 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.699 -7.250 2.444 1.00 0.00 H -HETATM 196 H1B SPM C 2 -0.625 -6.053 1.914 1.00 0.00 H -HETATM 197 C32 SPM C 2 0.114 -5.807 4.053 1.00 0.00 C -HETATM 198 H2A SPM C 2 1.149 -5.970 4.429 1.00 0.00 H -HETATM 199 H2B SPM C 2 -0.577 -6.465 4.498 1.00 0.00 H -HETATM 200 N31 SPM C 2 -0.437 -4.412 4.411 1.00 0.00 N -HETATM 201 C33 SPM C 2 -1.408 -3.951 3.490 1.00 0.00 C -HETATM 202 H3A SPM C 2 -0.891 -3.793 2.537 1.00 0.00 H -HETATM 203 H3B SPM C 2 -2.268 -4.608 3.511 1.00 0.00 H -HETATM 204 H3C SPM C 2 -1.772 -2.940 3.808 1.00 0.00 H -HETATM 205 C34 SPM C 2 -1.047 -4.564 5.779 1.00 0.00 C -HETATM 206 H4A SPM C 2 -1.376 -3.575 6.115 1.00 0.00 H -HETATM 207 H4B SPM C 2 -1.830 -5.235 5.888 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.193 -4.861 6.391 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.543 -3.402 4.489 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.382 -3.838 5.144 1.00 0.00 H -HETATM 211 H5B SPM C 2 1.024 -3.270 3.520 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.111 -2.457 4.919 1.00 0.00 H -HETATM 213 O33 SPM C 2 3.142 -4.969 3.566 1.00 0.00 O -HETATM 214 O34 SPM C 2 3.007 -6.855 1.929 1.00 0.00 O -HETATM 215 N11 SPM C 2 5.940 -2.164 0.361 1.00 0.00 N -HETATM 216 H11 SPM C 2 6.941 -2.444 0.423 1.00 0.00 H -HETATM 217 C11 SPM C 2 5.835 -1.018 -0.345 1.00 0.00 C -HETATM 218 O12 SPM C 2 6.749 -0.478 -0.876 1.00 0.00 O -HETATM 219 C1 SPM C 2 5.515 -2.774 2.796 1.00 0.00 C -HETATM 220 HR SPM C 2 5.311 -3.705 3.334 1.00 0.00 H -HETATM 221 O22 SPM C 2 6.881 -2.706 2.917 1.00 0.00 O -HETATM 222 H22 SPM C 2 7.166 -3.033 3.778 1.00 0.00 H +HETATM 134 C116 DHA C 1 3.442 -6.559 -3.908 1.00 0.00 C +HETATM 135 H16R DHA C 1 3.596 -7.603 -3.886 1.00 0.00 H +HETATM 136 C115 DHA C 1 2.201 -6.193 -4.626 1.00 0.00 C +HETATM 137 H15R DHA C 1 1.575 -7.025 -4.416 1.00 0.00 H +HETATM 138 H15S DHA C 1 2.324 -6.193 -5.674 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.539 -4.986 -4.123 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.523 -4.987 -3.002 1.00 0.00 H +HETATM 141 C113 DHA C 1 0.982 -3.949 -4.710 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.444 -3.252 -4.071 1.00 0.00 H +HETATM 143 C112 DHA C 1 0.933 -3.648 -6.179 1.00 0.00 C +HETATM 144 H12R DHA C 1 0.262 -4.352 -6.694 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.005 -3.681 -6.509 1.00 0.00 H +HETATM 146 C111 DHA C 1 0.382 -2.241 -6.248 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.485 -2.089 -6.844 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.998 -1.135 -5.848 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.527 -0.194 -6.148 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.263 -0.977 -4.975 1.00 0.00 C +HETATM 151 H9R DHA C 1 3.119 -0.591 -5.608 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.549 -1.936 -4.521 1.00 0.00 H +HETATM 153 C18 DHA C 1 1.985 -0.036 -3.805 1.00 0.00 C +HETATM 154 H8R DHA C 1 1.243 -0.346 -3.094 1.00 0.00 H +HETATM 155 C17 DHA C 1 2.377 1.212 -3.674 1.00 0.00 C +HETATM 156 H7R DHA C 1 2.033 1.751 -2.770 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.261 2.019 -4.604 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.739 2.944 -4.846 1.00 0.00 H +HETATM 159 H6S DHA C 1 3.567 1.498 -5.482 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.500 2.388 -3.826 1.00 0.00 C +HETATM 161 H5R DHA C 1 4.508 3.469 -3.640 1.00 0.00 H +HETATM 162 C14 DHA C 1 5.285 1.497 -3.139 1.00 0.00 C +HETATM 163 H4R DHA C 1 5.921 1.934 -2.385 1.00 0.00 H +HETATM 164 C13 DHA C 1 5.249 -0.008 -3.262 1.00 0.00 C +HETATM 165 H3R DHA C 1 6.276 -0.299 -3.535 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.528 -0.270 -4.005 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.725 -0.663 -1.994 1.00 0.00 C +HETATM 168 H2R DHA C 1 3.729 -0.245 -1.619 1.00 0.00 H +HETATM 169 H2S DHA C 1 4.515 -1.713 -2.137 1.00 0.00 H +HETATM 170 C117 DHA C 1 4.339 -5.739 -3.271 1.00 0.00 C +HETATM 171 H17R DHA C 1 5.234 -6.195 -2.785 1.00 0.00 H +HETATM 172 C118 DHA C 1 4.324 -4.235 -3.228 1.00 0.00 C +HETATM 173 H18R DHA C 1 3.471 -3.716 -3.800 1.00 0.00 H +HETATM 174 H18S DHA C 1 4.299 -3.878 -2.189 1.00 0.00 H +HETATM 175 C119 DHA C 1 5.628 -3.715 -3.655 1.00 0.00 C +HETATM 176 H19R DHA C 1 6.390 -3.891 -2.851 1.00 0.00 H +HETATM 177 C120 DHA C 1 6.057 -3.205 -4.806 1.00 0.00 C +HETATM 178 H20R DHA C 1 7.143 -2.946 -4.828 1.00 0.00 H +HETATM 179 C121 DHA C 1 5.247 -3.125 -6.121 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.442 -4.026 -6.790 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.213 -3.285 -5.951 1.00 0.00 H +HETATM 182 C122 DHA C 1 5.409 -1.762 -6.817 1.00 0.00 C +HETATM 183 H22R DHA C 1 4.846 -1.580 -7.708 1.00 0.00 H +HETATM 184 H22S DHA C 1 6.489 -1.643 -7.034 1.00 0.00 H +HETATM 185 H22T DHA C 1 5.146 -0.906 -6.083 1.00 0.00 H +HETATM 186 C2 SPM C 2 3.991 -1.011 0.837 1.00 0.00 C +HETATM 187 HX SPM C 2 3.185 -0.775 0.220 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.026 -2.568 1.093 1.00 0.00 C +HETATM 189 HA SPM C 2 3.666 -2.785 2.063 1.00 0.00 H +HETATM 190 HB SPM C 2 5.080 -2.738 0.953 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.132 -3.294 0.198 1.00 0.00 O +HETATM 192 P31 SPM C 2 1.542 -3.030 0.078 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.100 -3.169 1.570 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.366 -4.311 2.345 1.00 0.00 C +HETATM 195 H1A SPM C 2 2.160 -4.141 3.065 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.677 -5.184 1.733 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.050 -4.604 3.141 1.00 0.00 C +HETATM 198 H2A SPM C 2 -0.471 -3.680 3.289 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.247 -5.010 4.099 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.945 -5.427 2.526 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.533 -6.881 2.616 1.00 0.00 C +HETATM 202 H3A SPM C 2 0.280 -7.200 1.978 1.00 0.00 H +HETATM 203 H3B SPM C 2 -0.210 -7.025 3.642 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.456 -7.418 2.346 1.00 0.00 H +HETATM 205 C34 SPM C 2 -2.256 -5.253 3.189 1.00 0.00 C +HETATM 206 H4A SPM C 2 -2.474 -4.195 3.175 1.00 0.00 H +HETATM 207 H4B SPM C 2 -2.943 -5.870 2.651 1.00 0.00 H +HETATM 208 H4C SPM C 2 -2.187 -5.654 4.183 1.00 0.00 H +HETATM 209 C35 SPM C 2 -1.133 -4.980 1.144 1.00 0.00 C +HETATM 210 H5A SPM C 2 -2.017 -5.283 0.654 1.00 0.00 H +HETATM 211 H5B SPM C 2 -1.058 -3.922 1.136 1.00 0.00 H +HETATM 212 H5C SPM C 2 -0.398 -5.502 0.564 1.00 0.00 H +HETATM 213 O33 SPM C 2 0.965 -4.174 -0.690 1.00 0.00 O +HETATM 214 O34 SPM C 2 1.256 -1.735 -0.441 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.301 -0.561 0.352 1.00 0.00 N +HETATM 216 H11 SPM C 2 5.957 -0.412 1.091 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.748 -0.444 -0.892 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.954 -0.389 -1.157 1.00 0.00 O +HETATM 219 C1 SPM C 2 3.518 -0.254 2.084 1.00 0.00 C +HETATM 220 HR SPM C 2 3.300 0.774 1.815 1.00 0.00 H +HETATM 221 O22 SPM C 2 4.699 -0.182 2.955 1.00 0.00 O +HETATM 222 H22 SPM C 2 4.919 -1.080 3.252 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 3.330 4.213 0.960 1.00 0.00 C -HETATM 225 H16R SA D 1 2.658 4.384 0.144 1.00 0.00 H -HETATM 226 H16S SA D 1 3.029 4.501 1.938 1.00 0.00 H -HETATM 227 H16T SA D 1 3.567 3.129 1.020 1.00 0.00 H -HETATM 228 C115 SA D 1 4.547 5.099 0.539 1.00 0.00 C -HETATM 229 H15R SA D 1 4.332 6.111 0.595 1.00 0.00 H -HETATM 230 H15S SA D 1 4.860 4.891 -0.402 1.00 0.00 H -HETATM 231 C114 SA D 1 5.659 4.742 1.545 1.00 0.00 C -HETATM 232 H14R SA D 1 5.311 4.912 2.558 1.00 0.00 H -HETATM 233 H14S SA D 1 6.421 5.443 1.286 1.00 0.00 H -HETATM 234 C113 SA D 1 6.237 3.320 1.408 1.00 0.00 C -HETATM 235 H13R SA D 1 6.781 3.301 0.464 1.00 0.00 H -HETATM 236 H13S SA D 1 5.502 2.551 1.393 1.00 0.00 H -HETATM 237 C112 SA D 1 7.453 3.093 2.418 1.00 0.00 C -HETATM 238 H12R SA D 1 8.183 3.960 2.532 1.00 0.00 H -HETATM 239 H12S SA D 1 7.989 2.270 2.010 1.00 0.00 H -HETATM 240 C111 SA D 1 7.069 2.664 3.883 1.00 0.00 C -HETATM 241 H11R SA D 1 8.044 2.583 4.416 1.00 0.00 H -HETATM 242 H11S SA D 1 6.656 1.596 3.919 1.00 0.00 H -HETATM 243 C110 SA D 1 6.021 3.538 4.468 1.00 0.00 C -HETATM 244 H10R SA D 1 5.065 3.389 3.910 1.00 0.00 H -HETATM 245 H10S SA D 1 6.304 4.603 4.445 1.00 0.00 H -HETATM 246 C19 SA D 1 5.738 3.261 5.933 1.00 0.00 C -HETATM 247 H9R SA D 1 6.495 3.722 6.630 1.00 0.00 H -HETATM 248 H9S SA D 1 5.827 2.156 6.167 1.00 0.00 H -HETATM 249 C18 SA D 1 4.308 3.720 6.369 1.00 0.00 C -HETATM 250 H8R SA D 1 4.145 4.658 5.813 1.00 0.00 H -HETATM 251 H8S SA D 1 4.377 3.904 7.488 1.00 0.00 H -HETATM 252 C17 SA D 1 3.198 2.693 6.109 1.00 0.00 C -HETATM 253 H7R SA D 1 2.282 3.120 6.491 1.00 0.00 H -HETATM 254 H7S SA D 1 3.375 1.732 6.680 1.00 0.00 H -HETATM 255 C16 SA D 1 2.867 2.147 4.712 1.00 0.00 C -HETATM 256 H6R SA D 1 3.013 2.993 4.045 1.00 0.00 H -HETATM 257 H6S SA D 1 1.828 1.842 4.601 1.00 0.00 H -HETATM 258 C15 SA D 1 3.787 0.957 4.304 1.00 0.00 C -HETATM 259 H5R SA D 1 4.761 1.256 4.442 1.00 0.00 H -HETATM 260 H5S SA D 1 3.566 0.803 3.257 1.00 0.00 H -HETATM 261 C14 SA D 1 3.402 -0.325 5.061 1.00 0.00 C -HETATM 262 H4R SA D 1 2.290 -0.431 5.197 1.00 0.00 H -HETATM 263 H4S SA D 1 3.858 -0.392 6.004 1.00 0.00 H -HETATM 264 C13 SA D 1 3.942 -1.570 4.308 1.00 0.00 C -HETATM 265 H3R SA D 1 3.387 -2.471 4.495 1.00 0.00 H -HETATM 266 C12 SA D 1 4.962 -1.541 3.450 1.00 0.00 C -HETATM 267 H2R SA D 1 5.568 -0.674 3.235 1.00 0.00 H +HETATM 224 C116 SA D 1 8.119 3.301 -1.471 1.00 0.00 C +HETATM 225 H16R SA D 1 7.710 4.235 -1.936 1.00 0.00 H +HETATM 226 H16S SA D 1 7.773 2.473 -2.181 1.00 0.00 H +HETATM 227 H16T SA D 1 9.210 3.271 -1.555 1.00 0.00 H +HETATM 228 C115 SA D 1 7.536 3.138 -0.050 1.00 0.00 C +HETATM 229 H15R SA D 1 7.907 3.932 0.493 1.00 0.00 H +HETATM 230 H15S SA D 1 7.888 2.111 0.300 1.00 0.00 H +HETATM 231 C114 SA D 1 6.052 3.281 0.021 1.00 0.00 C +HETATM 232 H14R SA D 1 5.607 2.388 -0.425 1.00 0.00 H +HETATM 233 H14S SA D 1 5.732 4.183 -0.558 1.00 0.00 H +HETATM 234 C113 SA D 1 5.595 3.398 1.490 1.00 0.00 C +HETATM 235 H13R SA D 1 6.111 4.181 1.978 1.00 0.00 H +HETATM 236 H13S SA D 1 5.788 2.524 2.086 1.00 0.00 H +HETATM 237 C112 SA D 1 4.089 3.694 1.485 1.00 0.00 C +HETATM 238 H12R SA D 1 3.488 2.873 1.036 1.00 0.00 H +HETATM 239 H12S SA D 1 3.845 4.679 0.921 1.00 0.00 H +HETATM 240 C111 SA D 1 3.632 3.930 2.902 1.00 0.00 C +HETATM 241 H11R SA D 1 4.077 4.848 3.247 1.00 0.00 H +HETATM 242 H11S SA D 1 3.843 3.134 3.608 1.00 0.00 H +HETATM 243 C110 SA D 1 2.163 4.195 2.839 1.00 0.00 C +HETATM 244 H10R SA D 1 1.667 3.289 2.462 1.00 0.00 H +HETATM 245 H10S SA D 1 2.143 5.026 2.206 1.00 0.00 H +HETATM 246 C19 SA D 1 1.468 4.546 4.165 1.00 0.00 C +HETATM 247 H9R SA D 1 1.016 5.547 4.141 1.00 0.00 H +HETATM 248 H9S SA D 1 2.267 4.729 4.904 1.00 0.00 H +HETATM 249 C18 SA D 1 0.350 3.574 4.685 1.00 0.00 C +HETATM 250 H8R SA D 1 -0.529 3.532 3.905 1.00 0.00 H +HETATM 251 H8S SA D 1 -0.055 3.916 5.621 1.00 0.00 H +HETATM 252 C17 SA D 1 0.885 2.142 4.980 1.00 0.00 C +HETATM 253 H7R SA D 1 1.563 2.302 5.800 1.00 0.00 H +HETATM 254 H7S SA D 1 1.507 1.752 4.213 1.00 0.00 H +HETATM 255 C16 SA D 1 -0.263 1.153 5.268 1.00 0.00 C +HETATM 256 H6R SA D 1 -0.657 0.816 4.258 1.00 0.00 H +HETATM 257 H6S SA D 1 -0.977 1.601 5.933 1.00 0.00 H +HETATM 258 C15 SA D 1 0.231 -0.192 5.868 1.00 0.00 C +HETATM 259 H5R SA D 1 0.894 0.061 6.731 1.00 0.00 H +HETATM 260 H5S SA D 1 -0.661 -0.641 6.287 1.00 0.00 H +HETATM 261 C14 SA D 1 0.883 -1.198 4.794 1.00 0.00 C +HETATM 262 H4R SA D 1 1.277 -2.080 5.356 1.00 0.00 H +HETATM 263 H4S SA D 1 0.110 -1.575 4.090 1.00 0.00 H +HETATM 264 C13 SA D 1 2.127 -0.696 4.108 1.00 0.00 C +HETATM 265 H3R SA D 1 2.967 -0.292 4.658 1.00 0.00 H +HETATM 266 C12 SA D 1 2.269 -0.706 2.798 1.00 0.00 C +HETATM 267 H2R SA D 1 1.407 -0.952 2.148 1.00 0.00 H TER 268 SA D 1 ENDMDL MODEL 5 -HETATM 1 C116 AR A 1 -8.565 -1.005 -0.784 1.00 0.00 C -HETATM 2 H16R AR A 1 -9.541 -1.054 -1.237 1.00 0.00 H -HETATM 3 H16S AR A 1 -8.722 -0.505 0.131 1.00 0.00 H -HETATM 4 C115 AR A 1 -7.998 -2.407 -0.625 1.00 0.00 C -HETATM 5 H15R AR A 1 -8.097 -3.204 -1.405 1.00 0.00 H -HETATM 6 C114 AR A 1 -7.087 -2.752 0.322 1.00 0.00 C -HETATM 7 H14R AR A 1 -6.539 -3.684 0.209 1.00 0.00 H -HETATM 8 C113 AR A 1 -6.693 -1.895 1.538 1.00 0.00 C -HETATM 9 H13R AR A 1 -7.574 -1.359 1.895 1.00 0.00 H -HETATM 10 H13S AR A 1 -5.942 -1.214 1.217 1.00 0.00 H -HETATM 11 C112 AR A 1 -6.065 -2.838 2.557 1.00 0.00 C -HETATM 12 H12R AR A 1 -6.538 -3.785 2.631 1.00 0.00 H -HETATM 13 C111 AR A 1 -4.958 -2.578 3.251 1.00 0.00 C -HETATM 14 H11R AR A 1 -4.625 -3.258 4.093 1.00 0.00 H -HETATM 15 C110 AR A 1 -4.295 -1.245 3.293 1.00 0.00 C -HETATM 16 H10R AR A 1 -4.969 -0.438 3.120 1.00 0.00 H -HETATM 17 H10S AR A 1 -3.472 -1.169 2.567 1.00 0.00 H -HETATM 18 C19 AR A 1 -3.566 -1.136 4.621 1.00 0.00 C -HETATM 19 H9R AR A 1 -3.433 -2.089 5.196 1.00 0.00 H -HETATM 20 C18 AR A 1 -3.051 -0.003 5.064 1.00 0.00 C -HETATM 21 H8R AR A 1 -2.592 -0.149 6.056 1.00 0.00 H -HETATM 22 C17 AR A 1 -2.917 1.269 4.352 1.00 0.00 C -HETATM 23 H7R AR A 1 -3.090 1.179 3.257 1.00 0.00 H -HETATM 24 H7S AR A 1 -1.886 1.605 4.424 1.00 0.00 H -HETATM 25 C16 AR A 1 -3.735 2.402 4.893 1.00 0.00 C -HETATM 26 H6R AR A 1 -3.475 2.723 5.877 1.00 0.00 H -HETATM 27 C15 AR A 1 -4.663 3.028 4.190 1.00 0.00 C -HETATM 28 H5R AR A 1 -5.097 3.884 4.736 1.00 0.00 H -HETATM 29 C14 AR A 1 -5.061 2.834 2.704 1.00 0.00 C -HETATM 30 H4R AR A 1 -6.132 2.961 2.508 1.00 0.00 H -HETATM 31 H4S AR A 1 -4.833 1.767 2.426 1.00 0.00 H -HETATM 32 C13 AR A 1 -4.305 3.834 1.861 1.00 0.00 C -HETATM 33 H3R AR A 1 -3.214 3.666 1.942 1.00 0.00 H -HETATM 34 H3S AR A 1 -4.440 4.770 2.305 1.00 0.00 H -HETATM 35 C12 AR A 1 -4.616 3.924 0.372 1.00 0.00 C -HETATM 36 H2R AR A 1 -3.986 4.724 -0.067 1.00 0.00 H -HETATM 37 H2S AR A 1 -5.647 4.181 0.222 1.00 0.00 H -HETATM 38 C117 AR A 1 -7.593 -0.168 -1.612 1.00 0.00 C -HETATM 39 H17R AR A 1 -6.725 0.032 -1.021 1.00 0.00 H -HETATM 40 H17S AR A 1 -7.307 -0.804 -2.537 1.00 0.00 H -HETATM 41 C118 AR A 1 -8.261 1.152 -2.041 1.00 0.00 C -HETATM 42 H18R AR A 1 -8.879 1.033 -2.889 1.00 0.00 H -HETATM 43 H18S AR A 1 -8.843 1.677 -1.233 1.00 0.00 H -HETATM 44 C119 AR A 1 -7.249 2.184 -2.485 1.00 0.00 C -HETATM 45 H19R AR A 1 -6.463 2.196 -1.772 1.00 0.00 H -HETATM 46 H19S AR A 1 -6.789 1.746 -3.399 1.00 0.00 H -HETATM 47 C120 AR A 1 -7.954 3.519 -2.844 1.00 0.00 C -HETATM 48 H20R AR A 1 -7.386 4.132 -3.523 1.00 0.00 H -HETATM 49 H20S AR A 1 -8.065 4.076 -1.914 1.00 0.00 H -HETATM 50 H20T AR A 1 -8.889 3.423 -3.329 1.00 0.00 H -HETATM 51 C2 SPM A 2 -2.999 1.506 -2.293 1.00 0.00 C -HETATM 52 HX SPM A 2 -2.657 1.788 -3.269 1.00 0.00 H -HETATM 53 C3 SPM A 2 -4.018 0.423 -2.647 1.00 0.00 C -HETATM 54 HA SPM A 2 -4.940 0.467 -2.075 1.00 0.00 H -HETATM 55 HB SPM A 2 -3.645 -0.527 -2.552 1.00 0.00 H -HETATM 56 O31 SPM A 2 -4.402 0.667 -4.079 1.00 0.00 O -HETATM 57 P31 SPM A 2 -3.643 -0.123 -5.303 1.00 0.00 P -HETATM 58 O32 SPM A 2 -4.578 -1.409 -5.399 1.00 0.00 O -HETATM 59 C31 SPM A 2 -4.439 -2.411 -4.385 1.00 0.00 C -HETATM 60 H1A SPM A 2 -5.391 -2.452 -3.900 1.00 0.00 H -HETATM 61 H1B SPM A 2 -3.612 -2.164 -3.699 1.00 0.00 H -HETATM 62 C32 SPM A 2 -4.125 -3.755 -5.062 1.00 0.00 C -HETATM 63 H2A SPM A 2 -4.727 -3.920 -5.949 1.00 0.00 H -HETATM 64 H2B SPM A 2 -4.240 -4.635 -4.376 1.00 0.00 H -HETATM 65 N31 SPM A 2 -2.689 -3.872 -5.627 1.00 0.00 N -HETATM 66 C33 SPM A 2 -2.646 -3.173 -6.949 1.00 0.00 C -HETATM 67 H3A SPM A 2 -2.696 -2.132 -6.673 1.00 0.00 H -HETATM 68 H3B SPM A 2 -1.646 -3.297 -7.389 1.00 0.00 H -HETATM 69 H3C SPM A 2 -3.501 -3.527 -7.596 1.00 0.00 H -HETATM 70 C34 SPM A 2 -1.617 -3.487 -4.660 1.00 0.00 C -HETATM 71 H4A SPM A 2 -1.635 -2.353 -4.614 1.00 0.00 H -HETATM 72 H4B SPM A 2 -1.810 -4.027 -3.737 1.00 0.00 H -HETATM 73 H4C SPM A 2 -0.678 -3.773 -5.081 1.00 0.00 H -HETATM 74 C35 SPM A 2 -2.556 -5.314 -6.008 1.00 0.00 C -HETATM 75 H5A SPM A 2 -1.706 -5.465 -6.695 1.00 0.00 H -HETATM 76 H5B SPM A 2 -2.381 -5.875 -5.097 1.00 0.00 H -HETATM 77 H5C SPM A 2 -3.421 -5.642 -6.496 1.00 0.00 H -HETATM 78 O33 SPM A 2 -2.258 -0.443 -4.839 1.00 0.00 O -HETATM 79 O34 SPM A 2 -3.773 0.622 -6.548 1.00 0.00 O -HETATM 80 N11 SPM A 2 -3.465 2.698 -1.529 1.00 0.00 N -HETATM 81 H11 SPM A 2 -3.381 3.644 -1.924 1.00 0.00 H -HETATM 82 C11 SPM A 2 -4.242 2.613 -0.400 1.00 0.00 C -HETATM 83 O12 SPM A 2 -4.566 1.566 0.110 1.00 0.00 O -HETATM 84 C1 SPM A 2 -1.663 0.991 -1.725 1.00 0.00 C -HETATM 85 HR SPM A 2 -0.952 1.834 -1.611 1.00 0.00 H -HETATM 86 O22 SPM A 2 -1.072 0.099 -2.622 1.00 0.00 O -HETATM 87 H22 SPM A 2 -1.463 0.242 -3.599 1.00 0.00 H +HETATM 1 C116 AR A 1 -7.700 -0.648 -0.673 1.00 0.00 C +HETATM 2 H16R AR A 1 -8.699 -0.223 -0.795 1.00 0.00 H +HETATM 3 H16S AR A 1 -7.508 -0.991 0.360 1.00 0.00 H +HETATM 4 C115 AR A 1 -7.537 -1.801 -1.586 1.00 0.00 C +HETATM 5 H15R AR A 1 -7.360 -1.502 -2.607 1.00 0.00 H +HETATM 6 C114 AR A 1 -7.580 -3.052 -1.245 1.00 0.00 C +HETATM 7 H14R AR A 1 -7.443 -3.893 -1.966 1.00 0.00 H +HETATM 8 C113 AR A 1 -7.726 -3.756 0.119 1.00 0.00 C +HETATM 9 H13R AR A 1 -8.507 -4.503 0.139 1.00 0.00 H +HETATM 10 H13S AR A 1 -8.060 -3.013 0.832 1.00 0.00 H +HETATM 11 C112 AR A 1 -6.399 -4.368 0.511 1.00 0.00 C +HETATM 12 H12R AR A 1 -5.908 -4.930 -0.361 1.00 0.00 H +HETATM 13 C111 AR A 1 -5.672 -4.118 1.615 1.00 0.00 C +HETATM 14 H11R AR A 1 -4.733 -4.618 1.740 1.00 0.00 H +HETATM 15 C110 AR A 1 -6.142 -3.344 2.843 1.00 0.00 C +HETATM 16 H10R AR A 1 -7.230 -3.368 2.839 1.00 0.00 H +HETATM 17 H10S AR A 1 -5.869 -2.278 2.665 1.00 0.00 H +HETATM 18 C19 AR A 1 -5.505 -4.018 4.048 1.00 0.00 C +HETATM 19 H9R AR A 1 -5.907 -5.001 4.196 1.00 0.00 H +HETATM 20 C18 AR A 1 -4.663 -3.412 4.856 1.00 0.00 C +HETATM 21 H8R AR A 1 -4.350 -3.950 5.766 1.00 0.00 H +HETATM 22 C17 AR A 1 -4.170 -1.974 4.801 1.00 0.00 C +HETATM 23 H7R AR A 1 -4.623 -1.360 3.977 1.00 0.00 H +HETATM 24 H7S AR A 1 -3.084 -1.965 4.641 1.00 0.00 H +HETATM 25 C16 AR A 1 -4.470 -1.360 6.143 1.00 0.00 C +HETATM 26 H6R AR A 1 -4.737 -2.047 6.906 1.00 0.00 H +HETATM 27 C15 AR A 1 -4.565 -0.021 6.369 1.00 0.00 C +HETATM 28 H5R AR A 1 -5.018 0.265 7.345 1.00 0.00 H +HETATM 29 C14 AR A 1 -4.164 1.114 5.443 1.00 0.00 C +HETATM 30 H4R AR A 1 -3.309 0.753 4.930 1.00 0.00 H +HETATM 31 H4S AR A 1 -3.935 1.995 5.991 1.00 0.00 H +HETATM 32 C13 AR A 1 -5.268 1.303 4.384 1.00 0.00 C +HETATM 33 H3R AR A 1 -6.203 1.398 4.918 1.00 0.00 H +HETATM 34 H3S AR A 1 -5.356 0.407 3.861 1.00 0.00 H +HETATM 35 C12 AR A 1 -4.947 2.557 3.509 1.00 0.00 C +HETATM 36 H2R AR A 1 -5.238 3.422 4.074 1.00 0.00 H +HETATM 37 H2S AR A 1 -5.569 2.620 2.594 1.00 0.00 H +HETATM 38 C117 AR A 1 -6.653 0.442 -0.958 1.00 0.00 C +HETATM 39 H17R AR A 1 -5.693 0.097 -0.543 1.00 0.00 H +HETATM 40 H17S AR A 1 -6.502 0.507 -2.113 1.00 0.00 H +HETATM 41 C118 AR A 1 -6.916 1.832 -0.402 1.00 0.00 C +HETATM 42 H18R AR A 1 -7.568 2.318 -1.132 1.00 0.00 H +HETATM 43 H18S AR A 1 -7.326 1.795 0.629 1.00 0.00 H +HETATM 44 C119 AR A 1 -5.616 2.610 -0.296 1.00 0.00 C +HETATM 45 H19R AR A 1 -4.994 2.150 0.436 1.00 0.00 H +HETATM 46 H19S AR A 1 -5.107 2.509 -1.271 1.00 0.00 H +HETATM 47 C120 AR A 1 -5.754 4.118 0.024 1.00 0.00 C +HETATM 48 H20R AR A 1 -4.805 4.691 -0.009 1.00 0.00 H +HETATM 49 H20S AR A 1 -6.301 4.285 0.979 1.00 0.00 H +HETATM 50 H20T AR A 1 -6.391 4.612 -0.737 1.00 0.00 H +HETATM 51 C2 SPM A 2 -1.761 1.562 1.597 1.00 0.00 C +HETATM 52 HX SPM A 2 -1.055 2.225 2.103 1.00 0.00 H +HETATM 53 C3 SPM A 2 -1.010 0.200 1.584 1.00 0.00 C +HETATM 54 HA SPM A 2 -0.937 -0.317 2.594 1.00 0.00 H +HETATM 55 HB SPM A 2 0.093 0.295 1.204 1.00 0.00 H +HETATM 56 O31 SPM A 2 -1.645 -0.709 0.706 1.00 0.00 O +HETATM 57 P31 SPM A 2 -2.719 -1.660 1.343 1.00 0.00 P +HETATM 58 O32 SPM A 2 -3.128 -2.669 0.147 1.00 0.00 O +HETATM 59 C31 SPM A 2 -3.843 -2.181 -0.994 1.00 0.00 C +HETATM 60 H1A SPM A 2 -4.634 -1.554 -0.792 1.00 0.00 H +HETATM 61 H1B SPM A 2 -4.381 -2.926 -1.439 1.00 0.00 H +HETATM 62 C32 SPM A 2 -2.854 -1.321 -1.788 1.00 0.00 C +HETATM 63 H2A SPM A 2 -2.282 -0.648 -1.162 1.00 0.00 H +HETATM 64 H2B SPM A 2 -3.292 -0.751 -2.521 1.00 0.00 H +HETATM 65 N31 SPM A 2 -1.794 -2.106 -2.553 1.00 0.00 N +HETATM 66 C33 SPM A 2 -0.536 -1.375 -2.396 1.00 0.00 C +HETATM 67 H3A SPM A 2 -0.465 -0.582 -3.142 1.00 0.00 H +HETATM 68 H3B SPM A 2 -0.616 -0.920 -1.404 1.00 0.00 H +HETATM 69 H3C SPM A 2 0.308 -2.122 -2.419 1.00 0.00 H +HETATM 70 C34 SPM A 2 -1.546 -3.421 -1.920 1.00 0.00 C +HETATM 71 H4A SPM A 2 -0.726 -4.027 -2.413 1.00 0.00 H +HETATM 72 H4B SPM A 2 -1.148 -3.216 -0.888 1.00 0.00 H +HETATM 73 H4C SPM A 2 -2.470 -4.040 -1.815 1.00 0.00 H +HETATM 74 C35 SPM A 2 -2.184 -2.244 -3.907 1.00 0.00 C +HETATM 75 H5A SPM A 2 -1.372 -2.665 -4.519 1.00 0.00 H +HETATM 76 H5B SPM A 2 -3.117 -2.848 -3.956 1.00 0.00 H +HETATM 77 H5C SPM A 2 -2.552 -1.251 -4.231 1.00 0.00 H +HETATM 78 O33 SPM A 2 -3.897 -0.884 1.696 1.00 0.00 O +HETATM 79 O34 SPM A 2 -2.112 -2.538 2.360 1.00 0.00 O +HETATM 80 N11 SPM A 2 -3.002 1.577 2.411 1.00 0.00 N +HETATM 81 H11 SPM A 2 -3.518 0.684 2.394 1.00 0.00 H +HETATM 82 C11 SPM A 2 -3.561 2.679 2.991 1.00 0.00 C +HETATM 83 O12 SPM A 2 -2.955 3.703 3.059 1.00 0.00 O +HETATM 84 C1 SPM A 2 -2.007 2.084 0.177 1.00 0.00 C +HETATM 85 HR SPM A 2 -2.886 1.548 -0.134 1.00 0.00 H +HETATM 86 O22 SPM A 2 -2.319 3.458 0.138 1.00 0.00 O +HETATM 87 H22 SPM A 2 -2.784 3.700 0.961 1.00 0.00 H TER 88 SPM A 2 -HETATM 89 C116 SA B 1 -1.013 5.824 -1.682 1.00 0.00 C -HETATM 90 H16R SA B 1 -2.119 5.834 -1.638 1.00 0.00 H -HETATM 91 H16S SA B 1 -0.613 5.079 -2.349 1.00 0.00 H -HETATM 92 H16T SA B 1 -0.757 6.815 -2.052 1.00 0.00 H -HETATM 93 C115 SA B 1 -0.332 5.701 -0.275 1.00 0.00 C -HETATM 94 H15R SA B 1 -0.801 6.445 0.418 1.00 0.00 H -HETATM 95 H15S SA B 1 0.734 5.898 -0.332 1.00 0.00 H -HETATM 96 C114 SA B 1 -0.446 4.352 0.265 1.00 0.00 C -HETATM 97 H14R SA B 1 0.202 3.788 -0.334 1.00 0.00 H -HETATM 98 H14S SA B 1 -1.440 3.903 0.058 1.00 0.00 H -HETATM 99 C113 SA B 1 -0.122 4.224 1.763 1.00 0.00 C -HETATM 100 H13R SA B 1 -0.709 4.906 2.330 1.00 0.00 H -HETATM 101 H13S SA B 1 0.894 4.560 1.991 1.00 0.00 H -HETATM 102 C112 SA B 1 -0.323 2.800 2.273 1.00 0.00 C -HETATM 103 H12R SA B 1 -1.205 2.437 1.803 1.00 0.00 H -HETATM 104 H12S SA B 1 -0.438 2.699 3.377 1.00 0.00 H -HETATM 105 C111 SA B 1 0.778 1.758 1.738 1.00 0.00 C -HETATM 106 H11R SA B 1 1.766 2.095 2.075 1.00 0.00 H -HETATM 107 H11S SA B 1 0.768 1.823 0.706 1.00 0.00 H -HETATM 108 C110 SA B 1 0.425 0.379 2.297 1.00 0.00 C -HETATM 109 H10R SA B 1 -0.606 0.057 2.036 1.00 0.00 H -HETATM 110 H10S SA B 1 0.297 0.424 3.412 1.00 0.00 H -HETATM 111 C19 SA B 1 1.443 -0.706 1.824 1.00 0.00 C -HETATM 112 H9R SA B 1 2.098 -0.939 2.679 1.00 0.00 H -HETATM 113 H9S SA B 1 2.056 -0.261 1.057 1.00 0.00 H -HETATM 114 C18 SA B 1 0.839 -2.014 1.284 1.00 0.00 C -HETATM 115 H8R SA B 1 -0.161 -2.043 1.798 1.00 0.00 H -HETATM 116 H8S SA B 1 1.537 -2.744 1.694 1.00 0.00 H -HETATM 117 C17 SA B 1 0.846 -2.184 -0.341 1.00 0.00 C -HETATM 118 H7R SA B 1 1.872 -2.333 -0.545 1.00 0.00 H -HETATM 119 H7S SA B 1 0.446 -1.263 -0.749 1.00 0.00 H -HETATM 120 C16 SA B 1 -0.010 -3.350 -0.860 1.00 0.00 C -HETATM 121 H6R SA B 1 0.542 -4.249 -0.629 1.00 0.00 H -HETATM 122 H6S SA B 1 -0.002 -3.266 -1.968 1.00 0.00 H -HETATM 123 C15 SA B 1 -1.439 -3.361 -0.370 1.00 0.00 C -HETATM 124 H5R SA B 1 -1.637 -3.595 0.650 1.00 0.00 H -HETATM 125 H5S SA B 1 -1.888 -4.247 -0.780 1.00 0.00 H -HETATM 126 C14 SA B 1 -2.295 -2.188 -0.895 1.00 0.00 C -HETATM 127 H4R SA B 1 -3.349 -2.518 -0.754 1.00 0.00 H -HETATM 128 H4S SA B 1 -2.091 -2.011 -1.918 1.00 0.00 H -HETATM 129 C13 SA B 1 -2.044 -0.970 0.006 1.00 0.00 C -HETATM 130 H3R SA B 1 -2.140 -1.189 1.096 1.00 0.00 H -HETATM 131 C12 SA B 1 -1.799 0.337 -0.350 1.00 0.00 C -HETATM 132 H2R SA B 1 -1.739 1.118 0.473 1.00 0.00 H +HETATM 89 C116 SA B 1 -2.367 7.043 2.462 1.00 0.00 C +HETATM 90 H16R SA B 1 -1.529 7.416 3.076 1.00 0.00 H +HETATM 91 H16S SA B 1 -2.719 6.061 2.802 1.00 0.00 H +HETATM 92 H16T SA B 1 -3.156 7.713 2.462 1.00 0.00 H +HETATM 93 C115 SA B 1 -1.800 6.853 1.012 1.00 0.00 C +HETATM 94 H15R SA B 1 -1.548 7.908 0.778 1.00 0.00 H +HETATM 95 H15S SA B 1 -2.609 6.558 0.315 1.00 0.00 H +HETATM 96 C114 SA B 1 -0.554 6.036 0.905 1.00 0.00 C +HETATM 97 H14R SA B 1 -0.751 5.053 1.284 1.00 0.00 H +HETATM 98 H14S SA B 1 0.173 6.569 1.579 1.00 0.00 H +HETATM 99 C113 SA B 1 -0.104 5.948 -0.574 1.00 0.00 C +HETATM 100 H13R SA B 1 -0.076 7.004 -0.961 1.00 0.00 H +HETATM 101 H13S SA B 1 -0.884 5.493 -1.090 1.00 0.00 H +HETATM 102 C112 SA B 1 1.145 5.165 -0.706 1.00 0.00 C +HETATM 103 H12R SA B 1 1.073 4.270 -0.091 1.00 0.00 H +HETATM 104 H12S SA B 1 1.876 5.720 -0.217 1.00 0.00 H +HETATM 105 C111 SA B 1 1.753 4.728 -2.047 1.00 0.00 C +HETATM 106 H11R SA B 1 1.267 3.896 -2.624 1.00 0.00 H +HETATM 107 H11S SA B 1 2.722 4.313 -1.778 1.00 0.00 H +HETATM 108 C110 SA B 1 1.992 5.938 -2.947 1.00 0.00 C +HETATM 109 H10R SA B 1 2.752 5.628 -3.635 1.00 0.00 H +HETATM 110 H10S SA B 1 2.370 6.750 -2.380 1.00 0.00 H +HETATM 111 C19 SA B 1 0.716 6.441 -3.639 1.00 0.00 C +HETATM 112 H9R SA B 1 1.028 7.324 -4.175 1.00 0.00 H +HETATM 113 H9S SA B 1 0.084 6.946 -2.931 1.00 0.00 H +HETATM 114 C18 SA B 1 -0.141 5.381 -4.379 1.00 0.00 C +HETATM 115 H8R SA B 1 0.596 4.720 -4.886 1.00 0.00 H +HETATM 116 H8S SA B 1 -0.649 5.851 -5.229 1.00 0.00 H +HETATM 117 C17 SA B 1 -1.188 4.625 -3.567 1.00 0.00 C +HETATM 118 H7R SA B 1 -1.846 5.325 -3.168 1.00 0.00 H +HETATM 119 H7S SA B 1 -0.650 4.211 -2.711 1.00 0.00 H +HETATM 120 C16 SA B 1 -1.953 3.575 -4.400 1.00 0.00 C +HETATM 121 H6R SA B 1 -1.306 2.897 -4.925 1.00 0.00 H +HETATM 122 H6S SA B 1 -2.614 4.155 -5.073 1.00 0.00 H +HETATM 123 C15 SA B 1 -2.972 2.821 -3.509 1.00 0.00 C +HETATM 124 H5R SA B 1 -3.850 2.451 -4.023 1.00 0.00 H +HETATM 125 H5S SA B 1 -3.354 3.541 -2.775 1.00 0.00 H +HETATM 126 C14 SA B 1 -2.298 1.554 -2.794 1.00 0.00 C +HETATM 127 H4R SA B 1 -2.211 0.839 -3.509 1.00 0.00 H +HETATM 128 H4S SA B 1 -2.987 1.188 -2.015 1.00 0.00 H +HETATM 129 C13 SA B 1 -0.963 1.807 -2.122 1.00 0.00 C +HETATM 130 H3R SA B 1 -0.095 2.065 -2.822 1.00 0.00 H +HETATM 131 C12 SA B 1 -0.822 1.993 -0.809 1.00 0.00 C +HETATM 132 H2R SA B 1 0.156 2.228 -0.403 1.00 0.00 H TER 133 SA B 1 -HETATM 134 C116 DHA C 1 0.803 -2.482 -6.601 1.00 0.00 C -HETATM 135 H16R DHA C 1 0.462 -2.879 -7.590 1.00 0.00 H -HETATM 136 C115 DHA C 1 0.367 -1.089 -6.338 1.00 0.00 C -HETATM 137 H15R DHA C 1 0.149 -0.843 -5.307 1.00 0.00 H -HETATM 138 H15S DHA C 1 -0.567 -1.099 -6.889 1.00 0.00 H -HETATM 139 C114 DHA C 1 1.418 -0.150 -6.931 1.00 0.00 C -HETATM 140 H14R DHA C 1 2.364 -0.633 -7.316 1.00 0.00 H -HETATM 141 C113 DHA C 1 1.205 1.137 -7.094 1.00 0.00 C -HETATM 142 H13R DHA C 1 2.004 1.731 -7.544 1.00 0.00 H -HETATM 143 C112 DHA C 1 0.071 2.013 -6.594 1.00 0.00 C -HETATM 144 H12R DHA C 1 -0.877 1.552 -7.017 1.00 0.00 H -HETATM 145 H12S DHA C 1 -0.012 3.071 -6.989 1.00 0.00 H -HETATM 146 C111 DHA C 1 -0.080 1.965 -5.094 1.00 0.00 C -HETATM 147 H11R DHA C 1 -0.658 1.067 -4.708 1.00 0.00 H -HETATM 148 C110 DHA C 1 0.336 2.870 -4.229 1.00 0.00 C -HETATM 149 H10R DHA C 1 -0.017 2.752 -3.239 1.00 0.00 H -HETATM 150 C19 DHA C 1 1.257 4.011 -4.493 1.00 0.00 C -HETATM 151 H9R DHA C 1 1.341 4.761 -3.663 1.00 0.00 H -HETATM 152 H9S DHA C 1 0.921 4.602 -5.348 1.00 0.00 H -HETATM 153 C18 DHA C 1 2.642 3.391 -4.794 1.00 0.00 C -HETATM 154 H8R DHA C 1 2.720 3.059 -5.831 1.00 0.00 H -HETATM 155 C17 DHA C 1 3.579 3.040 -3.902 1.00 0.00 C -HETATM 156 H7R DHA C 1 4.483 2.351 -4.068 1.00 0.00 H -HETATM 157 C16 DHA C 1 3.527 3.367 -2.483 1.00 0.00 C -HETATM 158 H6R DHA C 1 3.255 4.400 -2.295 1.00 0.00 H -HETATM 159 H6S DHA C 1 4.548 3.203 -2.050 1.00 0.00 H -HETATM 160 C15 DHA C 1 2.643 2.425 -1.774 1.00 0.00 C -HETATM 161 H5R DHA C 1 1.641 2.748 -1.568 1.00 0.00 H -HETATM 162 C14 DHA C 1 2.943 1.167 -1.370 1.00 0.00 C -HETATM 163 H4R DHA C 1 2.108 0.577 -0.930 1.00 0.00 H -HETATM 164 C13 DHA C 1 4.301 0.496 -1.303 1.00 0.00 C -HETATM 165 H3R DHA C 1 5.052 1.262 -1.150 1.00 0.00 H -HETATM 166 H3S DHA C 1 4.583 -0.079 -2.164 1.00 0.00 H -HETATM 167 C12 DHA C 1 4.373 -0.493 -0.201 1.00 0.00 C -HETATM 168 H2R DHA C 1 4.161 -0.077 0.765 1.00 0.00 H -HETATM 169 H2S DHA C 1 3.592 -1.233 -0.230 1.00 0.00 H -HETATM 170 C117 DHA C 1 1.646 -3.164 -5.826 1.00 0.00 C -HETATM 171 H17R DHA C 1 2.052 -4.154 -6.143 1.00 0.00 H -HETATM 172 C118 DHA C 1 2.183 -2.840 -4.430 1.00 0.00 C -HETATM 173 H18R DHA C 1 1.669 -3.413 -3.666 1.00 0.00 H -HETATM 174 H18S DHA C 1 3.132 -3.251 -4.412 1.00 0.00 H -HETATM 175 C119 DHA C 1 2.314 -1.377 -4.138 1.00 0.00 C -HETATM 176 H19R DHA C 1 1.396 -0.964 -3.688 1.00 0.00 H -HETATM 177 C120 DHA C 1 3.315 -0.581 -4.396 1.00 0.00 C -HETATM 178 H20R DHA C 1 3.245 0.499 -4.098 1.00 0.00 H -HETATM 179 C121 DHA C 1 4.610 -1.079 -4.965 1.00 0.00 C -HETATM 180 H21R DHA C 1 5.129 -1.687 -4.247 1.00 0.00 H -HETATM 181 H21S DHA C 1 4.580 -1.521 -5.995 1.00 0.00 H -HETATM 182 C122 DHA C 1 5.488 0.210 -5.137 1.00 0.00 C -HETATM 183 H22R DHA C 1 6.398 -0.030 -5.634 1.00 0.00 H -HETATM 184 H22S DHA C 1 5.772 0.623 -4.150 1.00 0.00 H -HETATM 185 H22T DHA C 1 4.935 0.933 -5.707 1.00 0.00 H -HETATM 186 C2 SPM C 2 5.057 -3.040 1.389 1.00 0.00 C -HETATM 187 HX SPM C 2 4.098 -2.529 1.438 1.00 0.00 H -HETATM 188 C3 SPM C 2 4.868 -4.521 0.962 1.00 0.00 C -HETATM 189 HA SPM C 2 5.143 -5.260 1.651 1.00 0.00 H -HETATM 190 HB SPM C 2 5.248 -4.670 -0.065 1.00 0.00 H -HETATM 191 O31 SPM C 2 3.413 -4.632 0.999 1.00 0.00 O -HETATM 192 P31 SPM C 2 2.581 -5.405 2.114 1.00 0.00 P -HETATM 193 O32 SPM C 2 1.073 -5.175 1.922 1.00 0.00 O -HETATM 194 C31 SPM C 2 0.153 -6.061 2.592 1.00 0.00 C -HETATM 195 H1A SPM C 2 0.466 -7.051 2.554 1.00 0.00 H -HETATM 196 H1B SPM C 2 -0.763 -6.040 2.064 1.00 0.00 H -HETATM 197 C32 SPM C 2 -0.040 -5.614 4.087 1.00 0.00 C -HETATM 198 H2A SPM C 2 0.998 -5.635 4.541 1.00 0.00 H -HETATM 199 H2B SPM C 2 -0.658 -6.333 4.486 1.00 0.00 H -HETATM 200 N31 SPM C 2 -0.586 -4.285 4.449 1.00 0.00 N -HETATM 201 C33 SPM C 2 -1.510 -3.805 3.420 1.00 0.00 C -HETATM 202 H3A SPM C 2 -1.005 -3.937 2.479 1.00 0.00 H -HETATM 203 H3B SPM C 2 -2.417 -4.467 3.518 1.00 0.00 H -HETATM 204 H3C SPM C 2 -1.735 -2.705 3.633 1.00 0.00 H -HETATM 205 C34 SPM C 2 -1.233 -4.293 5.810 1.00 0.00 C -HETATM 206 H4A SPM C 2 -1.388 -3.234 6.059 1.00 0.00 H -HETATM 207 H4B SPM C 2 -2.129 -4.887 5.769 1.00 0.00 H -HETATM 208 H4C SPM C 2 -0.439 -4.664 6.556 1.00 0.00 H -HETATM 209 C35 SPM C 2 0.498 -3.205 4.428 1.00 0.00 C -HETATM 210 H5A SPM C 2 1.256 -3.510 5.099 1.00 0.00 H -HETATM 211 H5B SPM C 2 0.953 -3.124 3.490 1.00 0.00 H -HETATM 212 H5C SPM C 2 0.073 -2.222 4.670 1.00 0.00 H -HETATM 213 O33 SPM C 2 2.899 -4.756 3.391 1.00 0.00 O -HETATM 214 O34 SPM C 2 2.822 -6.876 2.015 1.00 0.00 O -HETATM 215 N11 SPM C 2 5.953 -2.290 0.521 1.00 0.00 N -HETATM 216 H11 SPM C 2 6.933 -2.509 0.640 1.00 0.00 H -HETATM 217 C11 SPM C 2 5.711 -1.225 -0.235 1.00 0.00 C -HETATM 218 O12 SPM C 2 6.691 -0.783 -0.808 1.00 0.00 O -HETATM 219 C1 SPM C 2 5.519 -2.974 2.857 1.00 0.00 C -HETATM 220 HR SPM C 2 5.120 -3.745 3.419 1.00 0.00 H -HETATM 221 O22 SPM C 2 7.020 -3.060 2.895 1.00 0.00 O -HETATM 222 H22 SPM C 2 7.211 -3.129 3.832 1.00 0.00 H +HETATM 134 C116 DHA C 1 3.433 -6.495 -4.020 1.00 0.00 C +HETATM 135 H16R DHA C 1 3.465 -7.588 -3.970 1.00 0.00 H +HETATM 136 C115 DHA C 1 2.201 -5.922 -4.797 1.00 0.00 C +HETATM 137 H15R DHA C 1 1.520 -6.783 -4.839 1.00 0.00 H +HETATM 138 H15S DHA C 1 2.462 -5.703 -5.855 1.00 0.00 H +HETATM 139 C114 DHA C 1 1.466 -4.792 -4.086 1.00 0.00 C +HETATM 140 H14R DHA C 1 1.319 -4.908 -2.989 1.00 0.00 H +HETATM 141 C113 DHA C 1 1.015 -3.719 -4.683 1.00 0.00 C +HETATM 142 H13R DHA C 1 0.596 -2.918 -4.143 1.00 0.00 H +HETATM 143 C112 DHA C 1 1.123 -3.355 -6.149 1.00 0.00 C +HETATM 144 H12R DHA C 1 0.726 -4.213 -6.663 1.00 0.00 H +HETATM 145 H12S DHA C 1 2.179 -3.242 -6.497 1.00 0.00 H +HETATM 146 C111 DHA C 1 0.371 -2.134 -6.474 1.00 0.00 C +HETATM 147 H11R DHA C 1 -0.621 -2.273 -6.892 1.00 0.00 H +HETATM 148 C110 DHA C 1 0.761 -0.891 -6.352 1.00 0.00 C +HETATM 149 H10R DHA C 1 0.025 -0.066 -6.550 1.00 0.00 H +HETATM 150 C19 DHA C 1 2.005 -0.459 -5.641 1.00 0.00 C +HETATM 151 H9R DHA C 1 2.449 0.194 -6.319 1.00 0.00 H +HETATM 152 H9S DHA C 1 2.659 -1.318 -5.528 1.00 0.00 H +HETATM 153 C18 DHA C 1 1.759 0.199 -4.317 1.00 0.00 C +HETATM 154 H8R DHA C 1 1.252 -0.459 -3.655 1.00 0.00 H +HETATM 155 C17 DHA C 1 2.273 1.341 -3.864 1.00 0.00 C +HETATM 156 H7R DHA C 1 1.997 1.637 -2.843 1.00 0.00 H +HETATM 157 C16 DHA C 1 3.268 2.298 -4.641 1.00 0.00 C +HETATM 158 H6R DHA C 1 2.773 3.245 -4.737 1.00 0.00 H +HETATM 159 H6S DHA C 1 3.421 1.935 -5.683 1.00 0.00 H +HETATM 160 C15 DHA C 1 4.536 2.562 -3.924 1.00 0.00 C +HETATM 161 H5R DHA C 1 4.635 3.630 -3.718 1.00 0.00 H +HETATM 162 C14 DHA C 1 5.319 1.699 -3.344 1.00 0.00 C +HETATM 163 H4R DHA C 1 6.096 1.916 -2.703 1.00 0.00 H +HETATM 164 C13 DHA C 1 5.077 0.213 -3.520 1.00 0.00 C +HETATM 165 H3R DHA C 1 5.970 -0.277 -3.945 1.00 0.00 H +HETATM 166 H3S DHA C 1 4.349 -0.113 -4.306 1.00 0.00 H +HETATM 167 C12 DHA C 1 4.720 -0.528 -2.211 1.00 0.00 C +HETATM 168 H2R DHA C 1 3.785 -0.072 -1.866 1.00 0.00 H +HETATM 169 H2S DHA C 1 4.438 -1.538 -2.431 1.00 0.00 H +HETATM 170 C117 DHA C 1 4.272 -5.818 -3.259 1.00 0.00 C +HETATM 171 H17R DHA C 1 5.041 -6.354 -2.646 1.00 0.00 H +HETATM 172 C118 DHA C 1 4.418 -4.244 -3.250 1.00 0.00 C +HETATM 173 H18R DHA C 1 3.580 -3.708 -3.809 1.00 0.00 H +HETATM 174 H18S DHA C 1 4.266 -3.881 -2.254 1.00 0.00 H +HETATM 175 C119 DHA C 1 5.767 -3.720 -3.762 1.00 0.00 C +HETATM 176 H19R DHA C 1 6.398 -3.443 -2.887 1.00 0.00 H +HETATM 177 C120 DHA C 1 6.131 -3.300 -4.978 1.00 0.00 C +HETATM 178 H20R DHA C 1 7.129 -2.810 -5.043 1.00 0.00 H +HETATM 179 C121 DHA C 1 5.290 -3.466 -6.187 1.00 0.00 C +HETATM 180 H21R DHA C 1 5.866 -4.086 -6.898 1.00 0.00 H +HETATM 181 H21S DHA C 1 4.412 -3.948 -5.874 1.00 0.00 H +HETATM 182 C122 DHA C 1 4.986 -2.154 -6.860 1.00 0.00 C +HETATM 183 H22R DHA C 1 4.215 -2.258 -7.543 1.00 0.00 H +HETATM 184 H22S DHA C 1 5.904 -1.821 -7.303 1.00 0.00 H +HETATM 185 H22T DHA C 1 4.728 -1.462 -6.010 1.00 0.00 H +HETATM 186 C2 SPM C 2 4.122 -0.925 0.758 1.00 0.00 C +HETATM 187 HX SPM C 2 3.380 -0.740 0.077 1.00 0.00 H +HETATM 188 C3 SPM C 2 4.014 -2.406 1.095 1.00 0.00 C +HETATM 189 HA SPM C 2 3.741 -2.600 2.111 1.00 0.00 H +HETATM 190 HB SPM C 2 5.078 -2.709 1.078 1.00 0.00 H +HETATM 191 O31 SPM C 2 3.295 -3.206 0.179 1.00 0.00 O +HETATM 192 P31 SPM C 2 1.716 -3.185 0.042 1.00 0.00 P +HETATM 193 O32 SPM C 2 1.171 -3.378 1.476 1.00 0.00 O +HETATM 194 C31 SPM C 2 1.555 -4.536 2.163 1.00 0.00 C +HETATM 195 H1A SPM C 2 2.387 -4.219 2.780 1.00 0.00 H +HETATM 196 H1B SPM C 2 1.825 -5.363 1.445 1.00 0.00 H +HETATM 197 C32 SPM C 2 0.328 -4.853 3.003 1.00 0.00 C +HETATM 198 H2A SPM C 2 -0.178 -3.873 3.214 1.00 0.00 H +HETATM 199 H2B SPM C 2 0.594 -5.357 3.897 1.00 0.00 H +HETATM 200 N31 SPM C 2 -0.850 -5.569 2.401 1.00 0.00 N +HETATM 201 C33 SPM C 2 -0.445 -6.995 2.348 1.00 0.00 C +HETATM 202 H3A SPM C 2 0.439 -7.130 1.716 1.00 0.00 H +HETATM 203 H3B SPM C 2 -0.249 -7.399 3.359 1.00 0.00 H +HETATM 204 H3C SPM C 2 -1.302 -7.557 1.911 1.00 0.00 H +HETATM 205 C34 SPM C 2 -2.080 -5.453 3.176 1.00 0.00 C +HETATM 206 H4A SPM C 2 -2.566 -4.453 3.118 1.00 0.00 H +HETATM 207 H4B SPM C 2 -2.831 -6.118 2.619 1.00 0.00 H +HETATM 208 H4C SPM C 2 -1.880 -5.702 4.220 1.00 0.00 H +HETATM 209 C35 SPM C 2 -1.155 -5.055 1.034 1.00 0.00 C +HETATM 210 H5A SPM C 2 -2.202 -5.296 0.832 1.00 0.00 H +HETATM 211 H5B SPM C 2 -0.959 -4.014 0.971 1.00 0.00 H +HETATM 212 H5C SPM C 2 -0.459 -5.547 0.340 1.00 0.00 H +HETATM 213 O33 SPM C 2 1.200 -4.300 -0.721 1.00 0.00 O +HETATM 214 O34 SPM C 2 1.343 -1.779 -0.314 1.00 0.00 O +HETATM 215 N11 SPM C 2 5.417 -0.537 0.181 1.00 0.00 N +HETATM 216 H11 SPM C 2 6.153 -0.438 0.860 1.00 0.00 H +HETATM 217 C11 SPM C 2 5.782 -0.511 -1.101 1.00 0.00 C +HETATM 218 O12 SPM C 2 6.964 -0.490 -1.327 1.00 0.00 O +HETATM 219 C1 SPM C 2 3.736 -0.131 2.085 1.00 0.00 C +HETATM 220 HR SPM C 2 3.595 0.914 1.876 1.00 0.00 H +HETATM 221 O22 SPM C 2 4.805 -0.334 3.020 1.00 0.00 O +HETATM 222 H22 SPM C 2 4.682 0.193 3.855 1.00 0.00 H TER 223 SPM C 2 -HETATM 224 C116 SA D 1 3.352 4.288 1.183 1.00 0.00 C -HETATM 225 H16R SA D 1 2.420 4.608 0.654 1.00 0.00 H -HETATM 226 H16S SA D 1 3.069 4.516 2.225 1.00 0.00 H -HETATM 227 H16T SA D 1 3.408 3.215 0.992 1.00 0.00 H -HETATM 228 C115 SA D 1 4.480 5.107 0.598 1.00 0.00 C -HETATM 229 H15R SA D 1 4.225 6.169 0.564 1.00 0.00 H -HETATM 230 H15S SA D 1 4.636 4.812 -0.409 1.00 0.00 H -HETATM 231 C114 SA D 1 5.802 4.893 1.361 1.00 0.00 C -HETATM 232 H14R SA D 1 5.579 5.281 2.364 1.00 0.00 H -HETATM 233 H14S SA D 1 6.587 5.544 0.935 1.00 0.00 H -HETATM 234 C113 SA D 1 6.205 3.413 1.522 1.00 0.00 C -HETATM 235 H13R SA D 1 6.486 2.953 0.519 1.00 0.00 H -HETATM 236 H13S SA D 1 5.322 2.820 1.833 1.00 0.00 H -HETATM 237 C112 SA D 1 7.384 3.284 2.531 1.00 0.00 C -HETATM 238 H12R SA D 1 8.028 4.184 2.591 1.00 0.00 H -HETATM 239 H12S SA D 1 8.011 2.544 2.141 1.00 0.00 H -HETATM 240 C111 SA D 1 6.931 2.948 3.935 1.00 0.00 C -HETATM 241 H11R SA D 1 7.842 2.992 4.555 1.00 0.00 H -HETATM 242 H11S SA D 1 6.600 1.926 3.987 1.00 0.00 H -HETATM 243 C110 SA D 1 5.838 3.816 4.582 1.00 0.00 C -HETATM 244 H10R SA D 1 4.995 3.837 3.922 1.00 0.00 H -HETATM 245 H10S SA D 1 6.103 4.849 4.699 1.00 0.00 H -HETATM 246 C19 SA D 1 5.494 3.235 5.965 1.00 0.00 C -HETATM 247 H9R SA D 1 6.201 3.701 6.663 1.00 0.00 H -HETATM 248 H9S SA D 1 5.653 2.116 5.907 1.00 0.00 H -HETATM 249 C18 SA D 1 4.014 3.589 6.344 1.00 0.00 C -HETATM 250 H8R SA D 1 3.755 4.587 5.978 1.00 0.00 H -HETATM 251 H8S SA D 1 3.878 3.783 7.397 1.00 0.00 H -HETATM 252 C17 SA D 1 2.830 2.622 6.022 1.00 0.00 C -HETATM 253 H7R SA D 1 1.969 3.128 6.286 1.00 0.00 H -HETATM 254 H7S SA D 1 2.878 1.746 6.684 1.00 0.00 H -HETATM 255 C16 SA D 1 2.769 2.086 4.529 1.00 0.00 C -HETATM 256 H6R SA D 1 3.011 2.945 3.852 1.00 0.00 H -HETATM 257 H6S SA D 1 1.723 1.824 4.396 1.00 0.00 H -HETATM 258 C15 SA D 1 3.703 0.913 4.075 1.00 0.00 C -HETATM 259 H5R SA D 1 4.727 1.228 4.121 1.00 0.00 H -HETATM 260 H5S SA D 1 3.552 0.717 3.001 1.00 0.00 H -HETATM 261 C14 SA D 1 3.541 -0.365 4.917 1.00 0.00 C -HETATM 262 H4R SA D 1 2.420 -0.510 4.978 1.00 0.00 H -HETATM 263 H4S SA D 1 3.898 -0.135 5.919 1.00 0.00 H -HETATM 264 C13 SA D 1 4.226 -1.609 4.462 1.00 0.00 C -HETATM 265 H3R SA D 1 3.791 -2.519 4.716 1.00 0.00 H -HETATM 266 C12 SA D 1 5.174 -1.635 3.481 1.00 0.00 C -HETATM 267 H2R SA D 1 5.536 -0.724 3.059 1.00 0.00 H +HETATM 224 C116 SA D 1 8.344 3.232 -1.612 1.00 0.00 C +HETATM 225 H16R SA D 1 8.369 4.349 -1.624 1.00 0.00 H +HETATM 226 H16S SA D 1 7.737 2.832 -2.429 1.00 0.00 H +HETATM 227 H16T SA D 1 9.400 2.921 -1.689 1.00 0.00 H +HETATM 228 C115 SA D 1 7.619 2.717 -0.319 1.00 0.00 C +HETATM 229 H15R SA D 1 8.241 2.820 0.607 1.00 0.00 H +HETATM 230 H15S SA D 1 7.361 1.616 -0.491 1.00 0.00 H +HETATM 231 C114 SA D 1 6.386 3.548 -0.099 1.00 0.00 C +HETATM 232 H14R SA D 1 5.655 3.399 -0.890 1.00 0.00 H +HETATM 233 H14S SA D 1 6.632 4.569 -0.060 1.00 0.00 H +HETATM 234 C113 SA D 1 5.653 3.245 1.274 1.00 0.00 C +HETATM 235 H13R SA D 1 6.239 3.672 2.100 1.00 0.00 H +HETATM 236 H13S SA D 1 5.551 2.176 1.406 1.00 0.00 H +HETATM 237 C112 SA D 1 4.246 3.890 1.210 1.00 0.00 C +HETATM 238 H12R SA D 1 3.556 3.435 0.519 1.00 0.00 H +HETATM 239 H12S SA D 1 4.274 4.964 0.970 1.00 0.00 H +HETATM 240 C111 SA D 1 3.466 3.686 2.561 1.00 0.00 C +HETATM 241 H11R SA D 1 4.024 4.120 3.340 1.00 0.00 H +HETATM 242 H11S SA D 1 3.315 2.625 2.834 1.00 0.00 H +HETATM 243 C110 SA D 1 2.098 4.422 2.625 1.00 0.00 C +HETATM 244 H10R SA D 1 1.400 3.838 1.972 1.00 0.00 H +HETATM 245 H10S SA D 1 2.253 5.315 2.050 1.00 0.00 H +HETATM 246 C19 SA D 1 1.434 4.621 3.956 1.00 0.00 C +HETATM 247 H9R SA D 1 1.021 5.635 4.068 1.00 0.00 H +HETATM 248 H9S SA D 1 2.273 4.644 4.748 1.00 0.00 H +HETATM 249 C18 SA D 1 0.333 3.574 4.362 1.00 0.00 C +HETATM 250 H8R SA D 1 -0.284 3.536 3.432 1.00 0.00 H +HETATM 251 H8S SA D 1 -0.308 3.954 5.114 1.00 0.00 H +HETATM 252 C17 SA D 1 0.767 2.122 4.642 1.00 0.00 C +HETATM 253 H7R SA D 1 1.713 2.194 5.140 1.00 0.00 H +HETATM 254 H7S SA D 1 0.952 1.677 3.628 1.00 0.00 H +HETATM 255 C16 SA D 1 -0.265 1.176 5.390 1.00 0.00 C +HETATM 256 H6R SA D 1 -1.245 1.237 4.879 1.00 0.00 H +HETATM 257 H6S SA D 1 -0.527 1.593 6.305 1.00 0.00 H +HETATM 258 C15 SA D 1 0.323 -0.174 5.751 1.00 0.00 C +HETATM 259 H5R SA D 1 1.139 0.028 6.429 1.00 0.00 H +HETATM 260 H5S SA D 1 -0.448 -0.750 6.234 1.00 0.00 H +HETATM 261 C14 SA D 1 0.967 -1.043 4.661 1.00 0.00 C +HETATM 262 H4R SA D 1 1.130 -1.995 5.155 1.00 0.00 H +HETATM 263 H4S SA D 1 0.215 -1.332 3.931 1.00 0.00 H +HETATM 264 C13 SA D 1 2.228 -0.479 4.022 1.00 0.00 C +HETATM 265 H3R SA D 1 2.907 -0.045 4.704 1.00 0.00 H +HETATM 266 C12 SA D 1 2.450 -0.519 2.706 1.00 0.00 C +HETATM 267 H2R SA D 1 1.821 -1.103 2.066 1.00 0.00 H TER 268 SA D 1 ENDMDL CONECT 1 2 3 4 38 diff --git a/amber/test/cases/lipid.06/test.pdb b/amber/test/cases/lipid.06/test.pdb index 2dfc0820..27144159 100644 --- a/amber/test/cases/lipid.06/test.pdb +++ b/amber/test/cases/lipid.06/test.pdb @@ -1,1197 +1,1197 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H12T LAL A 1 3.244 1.231 6.202 1.00 0.00 H -HETATM 2 C112 LAL A 1 3.146 0.272 5.762 1.00 0.00 C -HETATM 3 H12R LAL A 1 3.104 -0.482 6.519 1.00 0.00 H -HETATM 4 H12S LAL A 1 4.064 0.160 5.202 1.00 0.00 H -HETATM 5 C111 LAL A 1 1.963 0.282 4.769 1.00 0.00 C -HETATM 6 H11R LAL A 1 2.181 1.065 4.038 1.00 0.00 H -HETATM 7 H11S LAL A 1 1.033 0.612 5.196 1.00 0.00 H -HETATM 8 C110 LAL A 1 1.685 -1.055 4.139 1.00 0.00 C -HETATM 9 H10R LAL A 1 1.381 -1.740 4.981 1.00 0.00 H -HETATM 10 H10S LAL A 1 2.601 -1.433 3.675 1.00 0.00 H -HETATM 11 C19 LAL A 1 0.632 -0.936 3.043 1.00 0.00 C -HETATM 12 H9R LAL A 1 1.008 -0.182 2.346 1.00 0.00 H -HETATM 13 H9S LAL A 1 -0.229 -0.513 3.605 1.00 0.00 H -HETATM 14 C18 LAL A 1 0.290 -2.205 2.227 1.00 0.00 C -HETATM 15 H8R LAL A 1 -0.054 -3.032 2.844 1.00 0.00 H -HETATM 16 H8S LAL A 1 1.189 -2.564 1.722 1.00 0.00 H -HETATM 17 C17 LAL A 1 -0.786 -1.980 1.148 1.00 0.00 C -HETATM 18 H7R LAL A 1 -0.492 -1.159 0.492 1.00 0.00 H -HETATM 19 H7S LAL A 1 -1.664 -1.662 1.679 1.00 0.00 H -HETATM 20 C16 LAL A 1 -1.059 -3.238 0.326 1.00 0.00 C -HETATM 21 H6R LAL A 1 -1.256 -4.043 0.945 1.00 0.00 H -HETATM 22 H6S LAL A 1 -0.200 -3.434 -0.249 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.268 -3.172 -0.649 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.187 -2.869 -0.118 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.471 -4.119 -1.096 1.00 0.00 H -HETATM 26 C14 LAL A 1 -1.988 -2.228 -1.831 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.391 -2.676 -2.759 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.927 -2.071 -1.804 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.614 -0.876 -1.719 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.521 -0.473 -0.712 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.670 -1.053 -1.949 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.060 0.052 -2.817 1.00 0.00 C -HETATM 33 H2R LAL A 1 -2.071 -0.507 -3.812 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.057 0.476 -2.670 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.985 1.296 -2.921 1.00 0.00 C -HETATM 36 O12 PGR A 2 -3.697 1.447 -3.877 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.858 2.190 -1.887 1.00 0.00 O -HETATM 38 C1 PGR A 2 -3.821 3.284 -1.805 1.00 0.00 C -HETATM 39 HR PGR A 2 -4.740 2.820 -1.722 1.00 0.00 H -HETATM 40 HS PGR A 2 -3.736 3.868 -2.742 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.542 4.239 -0.637 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.050 3.694 0.217 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.866 5.009 -0.238 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.295 5.523 -1.085 1.00 0.00 H -HETATM 45 HB PGR A 2 -4.708 5.717 0.590 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.856 4.045 0.069 1.00 0.00 O -HETATM 47 P31 PGR A 2 -5.970 3.441 1.525 1.00 0.00 P -HETATM 48 O32 PGR A 2 -4.565 2.543 1.656 1.00 0.00 O -HETATM 49 C31 PGR A 2 -4.432 1.299 0.892 1.00 0.00 C -HETATM 50 H1A PGR A 2 -3.414 1.025 0.734 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.947 1.364 -0.051 1.00 0.00 H -HETATM 52 C32 PGR A 2 -5.090 0.227 1.755 1.00 0.00 C -HETATM 53 H2A PGR A 2 -5.483 0.606 2.654 1.00 0.00 H -HETATM 54 O35 PGR A 2 -4.102 -0.806 1.853 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -4.124 -1.254 0.981 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.310 -0.375 0.964 1.00 0.00 C -HETATM 57 H3A PGR A 2 -6.998 -0.904 1.649 1.00 0.00 H -HETATM 58 H3B PGR A 2 -6.918 0.446 0.561 1.00 0.00 H -HETATM 59 O33 PGR A 2 -7.118 2.505 1.550 1.00 0.00 O -HETATM 60 O34 PGR A 2 -5.799 4.512 2.482 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.583 5.137 -1.166 1.00 0.00 O -HETATM 62 C21 PGR A 2 -1.718 5.742 -0.334 1.00 0.00 C -HETATM 63 O22 PGR A 2 -1.868 5.924 0.861 1.00 0.00 O -HETATM 64 O36 PGR A 2 -5.906 -1.155 -0.160 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.619 -1.095 -0.856 1.00 0.00 H -HETATM 66 H14T MY A 3 -2.173 -3.382 6.199 1.00 0.00 H -HETATM 67 C114 MY A 3 -3.075 -3.437 5.659 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.857 -3.587 6.355 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.027 -4.268 4.988 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.281 -2.139 4.950 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.299 -2.291 4.483 1.00 0.00 H -HETATM 72 H13S MY A 3 -2.580 -1.867 4.113 1.00 0.00 H -HETATM 73 C112 MY A 3 -3.259 -0.844 5.856 1.00 0.00 C -HETATM 74 H12R MY A 3 -2.351 -0.873 6.411 1.00 0.00 H -HETATM 75 H12S MY A 3 -4.042 -0.948 6.628 1.00 0.00 H -HETATM 76 C111 MY A 3 -3.484 0.506 5.136 1.00 0.00 C -HETATM 77 H11R MY A 3 -3.840 1.179 5.870 1.00 0.00 H -HETATM 78 H11S MY A 3 -4.346 0.387 4.512 1.00 0.00 H -HETATM 79 C110 MY A 3 -2.233 1.015 4.359 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.146 0.353 3.522 1.00 0.00 H -HETATM 81 H10S MY A 3 -1.379 0.718 5.014 1.00 0.00 H -HETATM 82 C19 MY A 3 -2.105 2.441 3.780 1.00 0.00 C -HETATM 83 H9R MY A 3 -2.094 3.114 4.676 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.933 2.649 3.172 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.879 2.697 2.853 1.00 0.00 C -HETATM 86 H8R MY A 3 0.042 2.388 3.358 1.00 0.00 H -HETATM 87 H8S MY A 3 -0.795 3.754 2.572 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.954 1.930 1.495 1.00 0.00 C -HETATM 89 H7R MY A 3 -1.863 2.205 0.947 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.098 0.861 1.723 1.00 0.00 H -HETATM 91 C16 MY A 3 0.323 2.014 0.585 1.00 0.00 C -HETATM 92 H6R MY A 3 0.280 1.144 -0.024 1.00 0.00 H -HETATM 93 H6S MY A 3 1.194 1.901 1.207 1.00 0.00 H -HETATM 94 C15 MY A 3 0.413 3.296 -0.358 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.637 3.456 -0.729 1.00 0.00 H -HETATM 96 H5S MY A 3 0.992 2.907 -1.169 1.00 0.00 H -HETATM 97 C14 MY A 3 0.933 4.619 0.346 1.00 0.00 C -HETATM 98 H4R MY A 3 1.957 4.457 0.553 1.00 0.00 H -HETATM 99 H4S MY A 3 0.438 4.702 1.302 1.00 0.00 H -HETATM 100 C13 MY A 3 0.813 5.933 -0.466 1.00 0.00 C -HETATM 101 H3R MY A 3 1.630 5.999 -1.235 1.00 0.00 H -HETATM 102 H3S MY A 3 0.950 6.772 0.227 1.00 0.00 H -HETATM 103 C12 MY A 3 -0.536 6.237 -1.171 1.00 0.00 C -HETATM 104 H2R MY A 3 -0.599 7.296 -1.304 1.00 0.00 H -HETATM 105 H2S MY A 3 -0.659 5.763 -2.140 1.00 0.00 H +HETATM 1 H12T LAL A 1 4.671 1.266 6.606 1.00 0.00 H +HETATM 2 C112 LAL A 1 4.096 0.501 6.020 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.605 -0.197 6.671 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.745 -0.022 5.338 1.00 0.00 H +HETATM 5 C111 LAL A 1 3.104 1.216 5.054 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.544 1.750 4.195 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.662 2.011 5.663 1.00 0.00 H +HETATM 8 C110 LAL A 1 2.113 0.134 4.403 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.770 -0.549 5.172 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.732 -0.444 3.747 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.947 0.819 3.563 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.368 1.344 2.716 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.443 1.524 4.210 1.00 0.00 H +HETATM 14 C18 LAL A 1 0.082 -0.313 3.007 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.452 -0.853 3.805 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.692 -1.009 2.477 1.00 0.00 H +HETATM 17 C17 LAL A 1 -0.904 0.239 1.996 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.385 0.962 1.345 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.785 0.658 2.509 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.441 -0.921 1.065 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.206 -1.476 1.636 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.635 -1.593 0.777 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.028 -0.445 -0.285 1.00 0.00 C +HETATM 24 H5R LAL A 1 -2.793 0.339 -0.091 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.588 -1.245 -0.766 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.989 0.076 -1.318 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.123 -0.532 -1.281 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.701 1.072 -0.945 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.557 0.170 -2.776 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.514 -0.439 -2.868 1.00 0.00 H +HETATM 31 H3S LAL A 1 -0.758 -0.243 -3.489 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.819 1.662 -3.248 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.906 1.584 -4.315 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.064 2.379 -3.000 1.00 0.00 H +HETATM 35 C11 PGR A 2 -3.158 2.226 -2.891 1.00 0.00 C +HETATM 36 O12 PGR A 2 -4.005 2.430 -3.716 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.309 2.522 -1.576 1.00 0.00 O +HETATM 38 C1 PGR A 2 -4.691 2.846 -1.288 1.00 0.00 C +HETATM 39 HR PGR A 2 -5.345 2.116 -1.711 1.00 0.00 H +HETATM 40 HS PGR A 2 -4.955 3.789 -1.715 1.00 0.00 H +HETATM 41 C2 PGR A 2 -4.831 2.932 0.263 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.366 2.039 0.651 1.00 0.00 H +HETATM 43 C3 PGR A 2 -6.277 2.893 0.703 1.00 0.00 C +HETATM 44 HA PGR A 2 -6.727 3.844 0.365 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.393 2.788 1.739 1.00 0.00 H +HETATM 46 O31 PGR A 2 -6.912 1.785 0.007 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.759 0.269 0.558 1.00 0.00 P +HETATM 48 O32 PGR A 2 -5.410 -0.226 -0.109 1.00 0.00 O +HETATM 49 C31 PGR A 2 -5.311 -0.679 -1.456 1.00 0.00 C +HETATM 50 H1A PGR A 2 -4.370 -0.218 -1.891 1.00 0.00 H +HETATM 51 H1B PGR A 2 -6.194 -0.347 -2.068 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.220 -2.229 -1.612 1.00 0.00 C +HETATM 53 H2A PGR A 2 -4.451 -2.549 -0.938 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.779 -2.571 -2.961 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.324 -3.363 -3.095 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.493 -3.011 -1.325 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.705 -2.892 -0.314 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.326 -2.530 -1.815 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.889 -0.513 -0.026 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.493 0.350 2.006 1.00 0.00 O +HETATM 61 O21 PGR A 2 -4.240 4.110 0.849 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.099 4.012 1.547 1.00 0.00 C +HETATM 63 O22 PGR A 2 -2.398 3.027 1.456 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.367 -4.409 -1.725 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.940 -4.929 -1.193 1.00 0.00 H +HETATM 66 H14T MY A 3 -3.584 -5.706 1.503 1.00 0.00 H +HETATM 67 C114 MY A 3 -4.503 -5.402 1.914 1.00 0.00 C +HETATM 68 H14R MY A 3 -4.467 -5.760 2.902 1.00 0.00 H +HETATM 69 H14S MY A 3 -5.313 -5.887 1.399 1.00 0.00 H +HETATM 70 C113 MY A 3 -4.642 -3.848 1.967 1.00 0.00 C +HETATM 71 H13R MY A 3 -5.673 -3.567 2.063 1.00 0.00 H +HETATM 72 H13S MY A 3 -4.420 -3.373 1.065 1.00 0.00 H +HETATM 73 C112 MY A 3 -3.995 -3.258 3.198 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.887 -3.319 3.231 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.370 -3.840 4.040 1.00 0.00 H +HETATM 76 C111 MY A 3 -4.446 -1.783 3.391 1.00 0.00 C +HETATM 77 H11R MY A 3 -5.516 -1.781 3.483 1.00 0.00 H +HETATM 78 H11S MY A 3 -4.230 -1.163 2.482 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.803 -1.112 4.543 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.724 -1.284 4.429 1.00 0.00 H +HETATM 81 H10S MY A 3 -4.147 -1.661 5.440 1.00 0.00 H +HETATM 82 C19 MY A 3 -4.160 0.403 4.661 1.00 0.00 C +HETATM 83 H9R MY A 3 -5.253 0.526 4.616 1.00 0.00 H +HETATM 84 H9S MY A 3 -3.728 0.947 3.865 1.00 0.00 H +HETATM 85 C18 MY A 3 -3.533 0.981 5.911 1.00 0.00 C +HETATM 86 H8R MY A 3 -3.838 0.394 6.759 1.00 0.00 H +HETATM 87 H8S MY A 3 -3.928 1.982 5.976 1.00 0.00 H +HETATM 88 C17 MY A 3 -2.016 0.962 5.931 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.670 0.789 4.930 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.645 0.155 6.503 1.00 0.00 H +HETATM 91 C16 MY A 3 -1.456 2.248 6.646 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.588 1.911 7.148 1.00 0.00 H +HETATM 93 H6S MY A 3 -2.045 2.693 7.483 1.00 0.00 H +HETATM 94 C15 MY A 3 -1.104 3.461 5.609 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.182 3.226 5.048 1.00 0.00 H +HETATM 96 H5S MY A 3 -0.889 4.355 6.140 1.00 0.00 H +HETATM 97 C14 MY A 3 -2.170 3.787 4.563 1.00 0.00 C +HETATM 98 H4R MY A 3 -3.109 4.120 4.956 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.356 2.880 4.033 1.00 0.00 H +HETATM 100 C13 MY A 3 -1.647 4.838 3.604 1.00 0.00 C +HETATM 101 H3R MY A 3 -0.757 4.465 3.181 1.00 0.00 H +HETATM 102 H3S MY A 3 -1.399 5.724 4.123 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.769 5.126 2.510 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.672 5.409 3.138 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.394 5.993 1.888 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -6.269 -3.930 1.610 1.00 0.00 C -HETATM 108 H16R PA B 1 -6.716 -3.960 2.600 1.00 0.00 H -HETATM 109 H16S PA B 1 -7.021 -3.884 0.859 1.00 0.00 H -HETATM 110 H16T PA B 1 -5.744 -2.995 1.535 1.00 0.00 H -HETATM 111 C115 PA B 1 -5.359 -5.213 1.262 1.00 0.00 C -HETATM 112 H15R PA B 1 -5.104 -5.220 0.234 1.00 0.00 H -HETATM 113 H15S PA B 1 -5.894 -6.111 1.545 1.00 0.00 H -HETATM 114 C114 PA B 1 -4.015 -5.080 1.983 1.00 0.00 C -HETATM 115 H14R PA B 1 -4.105 -4.806 3.015 1.00 0.00 H -HETATM 116 H14S PA B 1 -3.554 -4.206 1.558 1.00 0.00 H -HETATM 117 C113 PA B 1 -3.136 -6.332 1.780 1.00 0.00 C -HETATM 118 H13R PA B 1 -2.568 -6.365 0.811 1.00 0.00 H -HETATM 119 H13S PA B 1 -3.820 -7.256 1.742 1.00 0.00 H -HETATM 120 C112 PA B 1 -2.119 -6.588 2.952 1.00 0.00 C -HETATM 121 H12R PA B 1 -1.833 -7.568 2.888 1.00 0.00 H -HETATM 122 H12S PA B 1 -2.611 -6.464 3.897 1.00 0.00 H -HETATM 123 C111 PA B 1 -0.934 -5.677 2.917 1.00 0.00 C -HETATM 124 H11R PA B 1 -1.415 -4.667 3.083 1.00 0.00 H -HETATM 125 H11S PA B 1 -0.575 -5.799 1.903 1.00 0.00 H -HETATM 126 C110 PA B 1 0.140 -6.023 4.020 1.00 0.00 C -HETATM 127 H10R PA B 1 0.381 -7.084 3.832 1.00 0.00 H -HETATM 128 H10S PA B 1 -0.227 -5.910 5.072 1.00 0.00 H -HETATM 129 C19 PA B 1 1.468 -5.250 3.876 1.00 0.00 C -HETATM 130 H9R PA B 1 2.197 -5.693 4.558 1.00 0.00 H -HETATM 131 H9S PA B 1 1.278 -4.229 4.265 1.00 0.00 H -HETATM 132 C18 PA B 1 2.067 -5.342 2.446 1.00 0.00 C -HETATM 133 H8R PA B 1 1.345 -5.003 1.740 1.00 0.00 H -HETATM 134 H8S PA B 1 2.298 -6.352 2.173 1.00 0.00 H -HETATM 135 C17 PA B 1 3.321 -4.515 2.150 1.00 0.00 C -HETATM 136 H7R PA B 1 4.204 -5.044 2.438 1.00 0.00 H -HETATM 137 H7S PA B 1 3.278 -3.585 2.676 1.00 0.00 H -HETATM 138 C16 PA B 1 3.313 -4.166 0.643 1.00 0.00 C -HETATM 139 H6R PA B 1 4.216 -3.537 0.543 1.00 0.00 H -HETATM 140 H6S PA B 1 2.441 -3.645 0.356 1.00 0.00 H -HETATM 141 C15 PA B 1 3.468 -5.394 -0.317 1.00 0.00 C -HETATM 142 H5R PA B 1 2.720 -6.177 -0.135 1.00 0.00 H -HETATM 143 H5S PA B 1 4.400 -5.910 -0.124 1.00 0.00 H -HETATM 144 C14 PA B 1 3.564 -4.987 -1.791 1.00 0.00 C -HETATM 145 H4R PA B 1 4.018 -5.874 -2.321 1.00 0.00 H -HETATM 146 H4S PA B 1 4.166 -4.113 -2.032 1.00 0.00 H -HETATM 147 C13 PA B 1 2.167 -4.608 -2.380 1.00 0.00 C -HETATM 148 H3R PA B 1 1.448 -5.368 -2.149 1.00 0.00 H -HETATM 149 H3S PA B 1 1.924 -3.677 -1.846 1.00 0.00 H -HETATM 150 C12 PA B 1 2.300 -4.305 -3.884 1.00 0.00 C -HETATM 151 H2R PA B 1 3.078 -3.571 -4.000 1.00 0.00 H -HETATM 152 H2S PA B 1 2.701 -5.175 -4.383 1.00 0.00 H -HETATM 153 C11 PGS B 2 0.992 -3.856 -4.490 1.00 0.00 C -HETATM 154 O12 PGS B 2 -0.095 -3.723 -3.939 1.00 0.00 O -HETATM 155 O11 PGS B 2 1.141 -3.767 -5.867 1.00 0.00 O -HETATM 156 C1 PGS B 2 0.238 -2.912 -6.553 1.00 0.00 C -HETATM 157 HR PGS B 2 -0.796 -3.158 -6.184 1.00 0.00 H -HETATM 158 HS PGS B 2 0.430 -3.281 -7.538 1.00 0.00 H -HETATM 159 C2 PGS B 2 0.549 -1.384 -6.605 1.00 0.00 C -HETATM 160 HX PGS B 2 0.408 -1.044 -5.572 1.00 0.00 H -HETATM 161 C3 PGS B 2 1.945 -1.107 -7.154 1.00 0.00 C -HETATM 162 HA PGS B 2 2.108 -0.039 -7.354 1.00 0.00 H -HETATM 163 HB PGS B 2 2.231 -1.713 -7.987 1.00 0.00 H -HETATM 164 O31 PGS B 2 2.904 -1.347 -6.152 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.268 -0.438 -4.907 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.135 -0.798 -3.845 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.108 -0.173 -2.565 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.138 -0.318 -2.152 1.00 0.00 H -HETATM 169 H1B PGS B 2 2.353 0.879 -2.793 1.00 0.00 H -HETATM 170 C32 PGS B 2 3.083 -0.893 -1.583 1.00 0.00 C -HETATM 171 H2A PGS B 2 3.020 -1.924 -1.860 1.00 0.00 H -HETATM 172 O35 PGS B 2 4.387 -0.336 -1.705 1.00 0.00 O -HETATM 173 HO5A PGS B 2 4.685 -0.544 -2.627 1.00 0.00 H -HETATM 174 C33 PGS B 2 2.600 -0.749 -0.151 1.00 0.00 C -HETATM 175 H3A PGS B 2 2.445 0.305 0.006 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.703 -1.232 0.017 1.00 0.00 H -HETATM 177 O33 PGS B 2 3.058 0.941 -5.277 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.530 -0.931 -4.381 1.00 0.00 O -HETATM 179 O21 PGS B 2 -0.369 -0.757 -7.461 1.00 0.00 O -HETATM 180 C21 PGS B 2 -0.863 0.510 -7.256 1.00 0.00 C -HETATM 181 O22 PGS B 2 -1.532 1.032 -8.128 1.00 0.00 O -HETATM 182 O36 PGS B 2 3.572 -1.182 0.750 1.00 0.00 O -HETATM 183 HO6A PGS B 2 4.361 -0.733 0.295 1.00 0.00 H +HETATM 107 C116 PA B 1 1.951 1.559 -4.114 1.00 0.00 C +HETATM 108 H16R PA B 1 2.661 1.810 -3.358 1.00 0.00 H +HETATM 109 H16S PA B 1 2.406 0.942 -4.858 1.00 0.00 H +HETATM 110 H16T PA B 1 1.105 1.019 -3.707 1.00 0.00 H +HETATM 111 C115 PA B 1 1.601 2.975 -4.656 1.00 0.00 C +HETATM 112 H15R PA B 1 2.542 3.339 -5.064 1.00 0.00 H +HETATM 113 H15S PA B 1 1.297 3.705 -3.952 1.00 0.00 H +HETATM 114 C114 PA B 1 0.498 2.893 -5.743 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.132 2.026 -5.490 1.00 0.00 H +HETATM 116 H14S PA B 1 0.968 2.531 -6.684 1.00 0.00 H +HETATM 117 C113 PA B 1 -0.259 4.188 -6.077 1.00 0.00 C +HETATM 118 H13R PA B 1 -0.832 3.970 -6.966 1.00 0.00 H +HETATM 119 H13S PA B 1 0.444 4.989 -6.314 1.00 0.00 H +HETATM 120 C112 PA B 1 -1.133 4.648 -4.901 1.00 0.00 C +HETATM 121 H12R PA B 1 -0.533 5.068 -4.095 1.00 0.00 H +HETATM 122 H12S PA B 1 -1.789 3.865 -4.516 1.00 0.00 H +HETATM 123 C111 PA B 1 -2.095 5.775 -5.375 1.00 0.00 C +HETATM 124 H11R PA B 1 -2.736 5.467 -6.187 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.457 6.606 -5.663 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.140 6.202 -4.315 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.655 5.278 -3.955 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.885 6.840 -4.856 1.00 0.00 H +HETATM 129 C19 PA B 1 -2.508 6.903 -3.071 1.00 0.00 C +HETATM 130 H9R PA B 1 -3.251 7.532 -2.627 1.00 0.00 H +HETATM 131 H9S PA B 1 -1.600 7.465 -3.300 1.00 0.00 H +HETATM 132 C18 PA B 1 -2.105 5.878 -1.988 1.00 0.00 C +HETATM 133 H8R PA B 1 -1.879 4.968 -2.547 1.00 0.00 H +HETATM 134 H8S PA B 1 -2.930 5.611 -1.291 1.00 0.00 H +HETATM 135 C17 PA B 1 -0.832 6.172 -1.169 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.259 6.769 -0.310 1.00 0.00 H +HETATM 137 H7S PA B 1 -0.057 6.676 -1.736 1.00 0.00 H +HETATM 138 C16 PA B 1 -0.300 4.825 -0.594 1.00 0.00 C +HETATM 139 H6R PA B 1 0.033 4.233 -1.448 1.00 0.00 H +HETATM 140 H6S PA B 1 -1.011 4.213 -0.051 1.00 0.00 H +HETATM 141 C15 PA B 1 0.929 4.878 0.367 1.00 0.00 C +HETATM 142 H5R PA B 1 0.615 5.297 1.329 1.00 0.00 H +HETATM 143 H5S PA B 1 1.755 5.485 -0.073 1.00 0.00 H +HETATM 144 C14 PA B 1 1.402 3.405 0.700 1.00 0.00 C +HETATM 145 H4R PA B 1 0.608 2.839 1.058 1.00 0.00 H +HETATM 146 H4S PA B 1 2.104 3.502 1.484 1.00 0.00 H +HETATM 147 C13 PA B 1 2.078 2.706 -0.421 1.00 0.00 C +HETATM 148 H3R PA B 1 2.993 3.157 -0.719 1.00 0.00 H +HETATM 149 H3S PA B 1 1.457 2.730 -1.303 1.00 0.00 H +HETATM 150 C12 PA B 1 2.320 1.167 -0.111 1.00 0.00 C +HETATM 151 H2R PA B 1 1.397 0.653 0.203 1.00 0.00 H +HETATM 152 H2S PA B 1 2.649 0.734 -1.068 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.394 0.860 0.934 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.013 1.728 1.522 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.622 -0.398 1.260 1.00 0.00 O +HETATM 156 C1 PGS B 2 2.915 -1.465 0.619 1.00 0.00 C +HETATM 157 HR PGS B 2 1.882 -1.343 0.839 1.00 0.00 H +HETATM 158 HS PGS B 2 3.121 -1.287 -0.442 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.459 -2.855 1.006 1.00 0.00 C +HETATM 160 HX PGS B 2 4.306 -3.120 0.396 1.00 0.00 H +HETATM 161 C3 PGS B 2 3.980 -2.966 2.484 1.00 0.00 C +HETATM 162 HA PGS B 2 4.747 -2.205 2.724 1.00 0.00 H +HETATM 163 HB PGS B 2 3.203 -2.891 3.199 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.445 -4.302 2.697 1.00 0.00 O +HETATM 165 P31 PGS B 2 5.663 -4.978 1.871 1.00 0.00 P +HETATM 166 O32 PGS B 2 4.905 -5.957 0.894 1.00 0.00 O +HETATM 167 C31 PGS B 2 5.512 -6.424 -0.349 1.00 0.00 C +HETATM 168 H1A PGS B 2 6.644 -6.326 -0.329 1.00 0.00 H +HETATM 169 H1B PGS B 2 5.331 -7.549 -0.384 1.00 0.00 H +HETATM 170 C32 PGS B 2 4.929 -5.829 -1.643 1.00 0.00 C +HETATM 171 H2A PGS B 2 5.099 -6.521 -2.403 1.00 0.00 H +HETATM 172 O35 PGS B 2 3.538 -5.615 -1.503 1.00 0.00 O +HETATM 173 HO5A PGS B 2 3.464 -5.412 -0.573 1.00 0.00 H +HETATM 174 C33 PGS B 2 5.549 -4.476 -2.082 1.00 0.00 C +HETATM 175 H3A PGS B 2 5.656 -4.450 -3.178 1.00 0.00 H +HETATM 176 H3B PGS B 2 4.889 -3.631 -1.805 1.00 0.00 H +HETATM 177 O33 PGS B 2 6.450 -5.791 2.794 1.00 0.00 O +HETATM 178 O34 PGS B 2 6.371 -3.960 1.056 1.00 0.00 O +HETATM 179 O21 PGS B 2 2.529 -3.939 0.668 1.00 0.00 O +HETATM 180 C21 PGS B 2 1.483 -4.171 1.484 1.00 0.00 C +HETATM 181 O22 PGS B 2 0.987 -3.327 2.189 1.00 0.00 O +HETATM 182 O36 PGS B 2 6.868 -4.283 -1.606 1.00 0.00 O +HETATM 183 HO6A PGS B 2 6.801 -3.993 -0.620 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 2.667 4.616 3.863 1.00 0.00 C -HETATM 186 H18R ST C 1 3.307 5.276 4.392 1.00 0.00 H -HETATM 187 H18S ST C 1 2.107 3.992 4.558 1.00 0.00 H -HETATM 188 H18T ST C 1 1.990 5.239 3.320 1.00 0.00 H -HETATM 189 C117 ST C 1 3.307 3.750 2.865 1.00 0.00 C -HETATM 190 H17R ST C 1 3.856 4.292 2.148 1.00 0.00 H -HETATM 191 H17S ST C 1 2.545 3.248 2.287 1.00 0.00 H -HETATM 192 C116 ST C 1 4.264 2.663 3.350 1.00 0.00 C -HETATM 193 H16R ST C 1 3.820 2.308 4.251 1.00 0.00 H -HETATM 194 H16S ST C 1 5.089 3.196 3.611 1.00 0.00 H -HETATM 195 C115 ST C 1 4.525 1.507 2.398 1.00 0.00 C -HETATM 196 H15R ST C 1 3.581 0.979 2.219 1.00 0.00 H -HETATM 197 H15S ST C 1 5.113 0.723 2.953 1.00 0.00 H -HETATM 198 C114 ST C 1 5.192 1.839 1.099 1.00 0.00 C -HETATM 199 H14R ST C 1 5.599 0.901 0.694 1.00 0.00 H -HETATM 200 H14S ST C 1 6.105 2.386 1.339 1.00 0.00 H -HETATM 201 C113 ST C 1 4.438 2.537 -0.063 1.00 0.00 C -HETATM 202 H13R ST C 1 3.868 3.393 0.328 1.00 0.00 H -HETATM 203 H13S ST C 1 3.790 1.842 -0.597 1.00 0.00 H -HETATM 204 C112 ST C 1 5.558 3.022 -1.051 1.00 0.00 C -HETATM 205 H12R ST C 1 6.129 2.168 -1.254 1.00 0.00 H -HETATM 206 H12S ST C 1 6.224 3.741 -0.670 1.00 0.00 H -HETATM 207 C111 ST C 1 5.094 3.569 -2.426 1.00 0.00 C -HETATM 208 H11R ST C 1 4.508 2.825 -2.918 1.00 0.00 H -HETATM 209 H11S ST C 1 5.894 3.784 -3.125 1.00 0.00 H -HETATM 210 C110 ST C 1 4.296 4.871 -2.107 1.00 0.00 C -HETATM 211 H10R ST C 1 4.865 5.504 -1.433 1.00 0.00 H -HETATM 212 H10S ST C 1 3.319 4.732 -1.654 1.00 0.00 H -HETATM 213 C19 ST C 1 4.124 5.809 -3.300 1.00 0.00 C -HETATM 214 H9R ST C 1 5.111 6.120 -3.674 1.00 0.00 H -HETATM 215 H9S ST C 1 3.548 6.695 -2.925 1.00 0.00 H -HETATM 216 C18 ST C 1 3.382 5.118 -4.441 1.00 0.00 C -HETATM 217 H8R ST C 1 3.777 4.175 -4.815 1.00 0.00 H -HETATM 218 H8S ST C 1 3.431 5.787 -5.302 1.00 0.00 H -HETATM 219 C17 ST C 1 1.848 4.878 -4.394 1.00 0.00 C -HETATM 220 H7R ST C 1 1.406 5.545 -3.616 1.00 0.00 H -HETATM 221 H7S ST C 1 1.347 5.220 -5.382 1.00 0.00 H -HETATM 222 C16 ST C 1 1.469 3.435 -3.958 1.00 0.00 C -HETATM 223 H6R ST C 1 2.075 3.298 -3.086 1.00 0.00 H -HETATM 224 H6S ST C 1 1.820 2.779 -4.721 1.00 0.00 H -HETATM 225 C15 ST C 1 -0.012 3.253 -3.637 1.00 0.00 C -HETATM 226 H5R ST C 1 -0.329 3.822 -2.797 1.00 0.00 H -HETATM 227 H5S ST C 1 -0.177 2.200 -3.426 1.00 0.00 H -HETATM 228 C14 ST C 1 -1.039 3.513 -4.756 1.00 0.00 C -HETATM 229 H4R ST C 1 -1.065 4.532 -4.978 1.00 0.00 H -HETATM 230 H4S ST C 1 -1.960 3.198 -4.482 1.00 0.00 H -HETATM 231 C13 ST C 1 -0.826 2.771 -6.075 1.00 0.00 C -HETATM 232 H3R ST C 1 -0.095 3.256 -6.705 1.00 0.00 H -HETATM 233 H3S ST C 1 -1.847 2.891 -6.529 1.00 0.00 H -HETATM 234 C12 ST C 1 -0.499 1.258 -5.960 1.00 0.00 C -HETATM 235 H2R ST C 1 -1.036 0.816 -5.140 1.00 0.00 H -HETATM 236 H2S ST C 1 0.535 1.023 -5.721 1.00 0.00 H +HETATM 185 C118 ST C 1 6.667 -0.561 1.681 1.00 0.00 C +HETATM 186 H18R ST C 1 6.084 -1.244 1.037 1.00 0.00 H +HETATM 187 H18S ST C 1 5.883 -0.008 2.207 1.00 0.00 H +HETATM 188 H18T ST C 1 7.254 -1.179 2.371 1.00 0.00 H +HETATM 189 C117 ST C 1 7.582 0.449 0.996 1.00 0.00 C +HETATM 190 H17R ST C 1 8.427 0.035 0.439 1.00 0.00 H +HETATM 191 H17S ST C 1 8.051 1.168 1.711 1.00 0.00 H +HETATM 192 C116 ST C 1 6.781 1.265 -0.085 1.00 0.00 C +HETATM 193 H16R ST C 1 7.479 1.933 -0.564 1.00 0.00 H +HETATM 194 H16S ST C 1 6.034 1.906 0.426 1.00 0.00 H +HETATM 195 C115 ST C 1 6.135 0.420 -1.174 1.00 0.00 C +HETATM 196 H15R ST C 1 6.898 -0.218 -1.559 1.00 0.00 H +HETATM 197 H15S ST C 1 5.378 -0.205 -0.781 1.00 0.00 H +HETATM 198 C114 ST C 1 5.616 1.284 -2.348 1.00 0.00 C +HETATM 199 H14R ST C 1 6.384 1.931 -2.798 1.00 0.00 H +HETATM 200 H14S ST C 1 4.776 1.990 -2.002 1.00 0.00 H +HETATM 201 C113 ST C 1 5.163 0.382 -3.541 1.00 0.00 C +HETATM 202 H13R ST C 1 6.071 -0.126 -3.989 1.00 0.00 H +HETATM 203 H13S ST C 1 4.664 0.988 -4.239 1.00 0.00 H +HETATM 204 C112 ST C 1 4.238 -0.792 -3.181 1.00 0.00 C +HETATM 205 H12R ST C 1 3.317 -0.426 -2.666 1.00 0.00 H +HETATM 206 H12S ST C 1 4.648 -1.414 -2.415 1.00 0.00 H +HETATM 207 C111 ST C 1 3.862 -1.758 -4.320 1.00 0.00 C +HETATM 208 H11R ST C 1 4.825 -2.197 -4.643 1.00 0.00 H +HETATM 209 H11S ST C 1 3.406 -1.149 -5.087 1.00 0.00 H +HETATM 210 C110 ST C 1 2.835 -2.789 -3.784 1.00 0.00 C +HETATM 211 H10R ST C 1 3.337 -3.309 -2.979 1.00 0.00 H +HETATM 212 H10S ST C 1 2.592 -3.515 -4.510 1.00 0.00 H +HETATM 213 C19 ST C 1 1.447 -2.310 -3.334 1.00 0.00 C +HETATM 214 H9R ST C 1 0.914 -1.927 -4.233 1.00 0.00 H +HETATM 215 H9S ST C 1 1.434 -1.577 -2.618 1.00 0.00 H +HETATM 216 C18 ST C 1 0.646 -3.538 -2.714 1.00 0.00 C +HETATM 217 H8R ST C 1 1.108 -3.797 -1.743 1.00 0.00 H +HETATM 218 H8S ST C 1 0.874 -4.419 -3.298 1.00 0.00 H +HETATM 219 C17 ST C 1 -0.826 -3.351 -2.553 1.00 0.00 C +HETATM 220 H7R ST C 1 -1.062 -2.836 -3.442 1.00 0.00 H +HETATM 221 H7S ST C 1 -1.045 -2.666 -1.789 1.00 0.00 H +HETATM 222 C16 ST C 1 -1.660 -4.614 -2.331 1.00 0.00 C +HETATM 223 H6R ST C 1 -2.679 -4.311 -2.076 1.00 0.00 H +HETATM 224 H6S ST C 1 -1.540 -5.195 -3.248 1.00 0.00 H +HETATM 225 C15 ST C 1 -1.160 -5.402 -1.127 1.00 0.00 C +HETATM 226 H5R ST C 1 -1.811 -6.255 -1.051 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.143 -5.784 -1.278 1.00 0.00 H +HETATM 228 C14 ST C 1 -1.331 -4.637 0.233 1.00 0.00 C +HETATM 229 H4R ST C 1 -2.342 -4.396 0.389 1.00 0.00 H +HETATM 230 H4S ST C 1 -0.852 -3.702 0.234 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.710 -5.435 1.390 1.00 0.00 C +HETATM 232 H3R ST C 1 -1.049 -6.422 1.330 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.030 -5.046 2.318 1.00 0.00 H +HETATM 234 C12 ST C 1 0.856 -5.533 1.302 1.00 0.00 C +HETATM 235 H2R ST C 1 1.165 -6.215 2.056 1.00 0.00 H +HETATM 236 H2S ST C 1 1.233 -5.970 0.372 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 2 -HETATM 1 H12T LAL A 1 2.648 0.905 6.653 1.00 0.00 H -HETATM 2 C112 LAL A 1 2.678 0.035 6.006 1.00 0.00 C -HETATM 3 H12R LAL A 1 2.418 -0.841 6.648 1.00 0.00 H -HETATM 4 H12S LAL A 1 3.719 -0.110 5.549 1.00 0.00 H -HETATM 5 C111 LAL A 1 1.640 0.268 4.875 1.00 0.00 C -HETATM 6 H11R LAL A 1 1.917 1.183 4.387 1.00 0.00 H -HETATM 7 H11S LAL A 1 0.706 0.417 5.312 1.00 0.00 H -HETATM 8 C110 LAL A 1 1.653 -0.908 3.880 1.00 0.00 C -HETATM 9 H10R LAL A 1 1.479 -1.787 4.450 1.00 0.00 H -HETATM 10 H10S LAL A 1 2.647 -0.948 3.501 1.00 0.00 H -HETATM 11 C19 LAL A 1 0.708 -0.783 2.695 1.00 0.00 C -HETATM 12 H9R LAL A 1 1.145 -0.076 2.025 1.00 0.00 H -HETATM 13 H9S LAL A 1 -0.166 -0.350 3.103 1.00 0.00 H -HETATM 14 C18 LAL A 1 0.355 -2.116 2.032 1.00 0.00 C -HETATM 15 H8R LAL A 1 -0.086 -2.772 2.761 1.00 0.00 H -HETATM 16 H8S LAL A 1 1.257 -2.548 1.579 1.00 0.00 H -HETATM 17 C17 LAL A 1 -0.758 -1.987 1.017 1.00 0.00 C -HETATM 18 H7R LAL A 1 -0.414 -1.259 0.297 1.00 0.00 H -HETATM 19 H7S LAL A 1 -1.666 -1.640 1.573 1.00 0.00 H -HETATM 20 C16 LAL A 1 -1.129 -3.329 0.331 1.00 0.00 C -HETATM 21 H6R LAL A 1 -1.417 -4.073 1.067 1.00 0.00 H -HETATM 22 H6S LAL A 1 -0.235 -3.748 -0.199 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.257 -3.209 -0.683 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.169 -2.869 -0.122 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.463 -4.208 -1.123 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.020 -2.260 -1.848 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.309 -2.762 -2.842 1.00 0.00 H -HETATM 28 H4S LAL A 1 -0.941 -2.080 -1.993 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.771 -0.904 -1.780 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.722 -0.536 -0.759 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.848 -1.068 -2.048 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.123 0.108 -2.750 1.00 0.00 C -HETATM 33 H2R LAL A 1 -1.887 -0.370 -3.722 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.195 0.419 -2.244 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.946 1.337 -2.831 1.00 0.00 C -HETATM 36 O12 PGR A 2 -3.712 1.546 -3.708 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.748 2.232 -1.872 1.00 0.00 O -HETATM 38 C1 PGR A 2 -3.796 3.245 -1.716 1.00 0.00 C -HETATM 39 HR PGR A 2 -4.713 2.722 -1.466 1.00 0.00 H -HETATM 40 HS PGR A 2 -3.834 3.770 -2.704 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.435 4.242 -0.608 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.106 3.739 0.327 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.686 5.061 -0.176 1.00 0.00 C -HETATM 44 HA PGR A 2 -4.977 5.762 -0.959 1.00 0.00 H -HETATM 45 HB PGR A 2 -4.542 5.521 0.794 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.767 4.156 0.135 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.021 3.455 1.657 1.00 0.00 P -HETATM 48 O32 PGR A 2 -4.771 2.495 1.851 1.00 0.00 O -HETATM 49 C31 PGR A 2 -4.574 1.239 1.140 1.00 0.00 C -HETATM 50 H1A PGR A 2 -3.501 1.052 1.341 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.693 1.358 0.073 1.00 0.00 H -HETATM 52 C32 PGR A 2 -5.380 0.096 1.737 1.00 0.00 C -HETATM 53 H2A PGR A 2 -5.859 0.371 2.672 1.00 0.00 H -HETATM 54 O35 PGR A 2 -4.379 -0.939 1.914 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -4.468 -1.371 1.076 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.437 -0.371 0.732 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.165 -1.058 1.238 1.00 0.00 H -HETATM 58 H3B PGR A 2 -7.018 0.484 0.308 1.00 0.00 H -HETATM 59 O33 PGR A 2 -7.189 2.532 1.455 1.00 0.00 O -HETATM 60 O34 PGR A 2 -5.983 4.618 2.581 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.377 5.177 -1.092 1.00 0.00 O -HETATM 62 C21 PGR A 2 -1.593 5.745 -0.152 1.00 0.00 C -HETATM 63 O22 PGR A 2 -1.796 5.765 1.055 1.00 0.00 O -HETATM 64 O36 PGR A 2 -5.847 -1.240 -0.378 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.507 -1.186 -1.171 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.904 -3.388 5.403 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.975 -3.285 5.229 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.605 -3.506 6.154 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.377 -3.994 4.526 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.180 -1.836 4.807 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.144 -1.482 4.551 1.00 0.00 H -HETATM 72 H13S MY A 3 -2.546 -1.651 3.925 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.832 -0.746 5.909 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.843 -0.887 6.300 1.00 0.00 H -HETATM 75 H12S MY A 3 -3.472 -0.862 6.768 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.941 0.723 5.523 1.00 0.00 C -HETATM 77 H11R MY A 3 -2.666 1.362 6.383 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.986 0.921 5.288 1.00 0.00 H -HETATM 79 C110 MY A 3 -2.050 1.024 4.269 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.428 0.525 3.412 1.00 0.00 H -HETATM 81 H10S MY A 3 -1.043 0.645 4.565 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.928 2.492 3.891 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.870 3.140 4.807 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.862 2.870 3.516 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.791 2.738 2.901 1.00 0.00 C -HETATM 86 H8R MY A 3 0.128 2.408 3.406 1.00 0.00 H -HETATM 87 H8S MY A 3 -0.795 3.795 2.755 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.944 1.983 1.565 1.00 0.00 C -HETATM 89 H7R MY A 3 -1.810 2.487 1.172 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.326 0.997 1.797 1.00 0.00 H -HETATM 91 C16 MY A 3 0.213 2.006 0.569 1.00 0.00 C -HETATM 92 H6R MY A 3 -0.045 1.138 -0.087 1.00 0.00 H -HETATM 93 H6S MY A 3 1.166 1.761 1.031 1.00 0.00 H -HETATM 94 C15 MY A 3 0.358 3.239 -0.349 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.570 3.491 -0.865 1.00 0.00 H -HETATM 96 H5S MY A 3 1.014 2.988 -1.176 1.00 0.00 H -HETATM 97 C14 MY A 3 0.943 4.467 0.341 1.00 0.00 C -HETATM 98 H4R MY A 3 1.952 4.131 0.496 1.00 0.00 H -HETATM 99 H4S MY A 3 0.486 4.622 1.362 1.00 0.00 H -HETATM 100 C13 MY A 3 1.010 5.796 -0.383 1.00 0.00 C -HETATM 101 H3R MY A 3 1.631 5.609 -1.274 1.00 0.00 H -HETATM 102 H3S MY A 3 1.427 6.510 0.290 1.00 0.00 H -HETATM 103 C12 MY A 3 -0.382 6.418 -0.744 1.00 0.00 C -HETATM 104 H2R MY A 3 -0.440 7.446 -0.481 1.00 0.00 H -HETATM 105 H2S MY A 3 -0.410 6.353 -1.851 1.00 0.00 H +HETATM 1 H12T LAL A 1 4.605 0.959 6.491 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.757 0.295 6.170 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.176 -0.139 6.937 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.222 -0.523 5.616 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.967 1.049 5.178 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.679 1.273 4.377 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.642 1.993 5.652 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.829 0.207 4.677 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.199 -0.028 5.542 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.201 -0.736 4.332 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.884 0.890 3.572 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.513 1.177 2.796 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.337 1.713 3.971 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.168 -0.150 3.078 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.711 -0.479 3.913 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.379 -0.957 2.691 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.059 0.315 1.978 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.517 1.074 1.374 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.927 0.882 2.494 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.590 -0.860 1.077 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.368 -1.429 1.571 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.875 -1.615 0.826 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.190 -0.265 -0.261 1.00 0.00 C +HETATM 24 H5R LAL A 1 -2.945 0.530 -0.028 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.604 -1.036 -0.886 1.00 0.00 H +HETATM 26 C14 LAL A 1 -1.146 0.360 -1.245 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.246 -0.214 -1.196 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.955 1.425 -1.037 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.516 0.171 -2.739 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.165 -0.648 -3.115 1.00 0.00 H +HETATM 31 H3S LAL A 1 -0.622 -0.148 -3.310 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.962 1.484 -3.401 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.923 1.364 -4.488 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.267 2.276 -3.082 1.00 0.00 H +HETATM 35 C11 PGR A 2 -3.353 1.995 -3.076 1.00 0.00 C +HETATM 36 O12 PGR A 2 -4.266 1.982 -3.892 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.346 2.545 -1.789 1.00 0.00 O +HETATM 38 C1 PGR A 2 -4.674 2.990 -1.312 1.00 0.00 C +HETATM 39 HR PGR A 2 -5.331 2.290 -1.712 1.00 0.00 H +HETATM 40 HS PGR A 2 -4.873 3.978 -1.666 1.00 0.00 H +HETATM 41 C2 PGR A 2 -4.841 2.924 0.221 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.363 2.056 0.573 1.00 0.00 H +HETATM 43 C3 PGR A 2 -6.256 2.921 0.718 1.00 0.00 C +HETATM 44 HA PGR A 2 -6.758 3.862 0.381 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.352 2.952 1.768 1.00 0.00 H +HETATM 46 O31 PGR A 2 -6.932 1.787 0.147 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.661 0.330 0.707 1.00 0.00 P +HETATM 48 O32 PGR A 2 -5.364 -0.113 -0.171 1.00 0.00 O +HETATM 49 C31 PGR A 2 -5.427 -0.497 -1.532 1.00 0.00 C +HETATM 50 H1A PGR A 2 -4.649 0.101 -2.033 1.00 0.00 H +HETATM 51 H1B PGR A 2 -6.433 -0.206 -1.966 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.172 -2.021 -1.625 1.00 0.00 C +HETATM 53 H2A PGR A 2 -4.436 -2.268 -0.845 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.589 -2.316 -2.856 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.568 -3.292 -2.767 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.485 -2.777 -1.428 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.835 -2.695 -0.378 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.191 -2.338 -2.201 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.790 -0.555 0.324 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.225 0.442 2.119 1.00 0.00 O +HETATM 61 O21 PGR A 2 -4.221 4.067 0.860 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.093 3.912 1.597 1.00 0.00 C +HETATM 63 O22 PGR A 2 -2.280 3.016 1.595 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.209 -4.178 -1.722 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.810 -4.634 -1.173 1.00 0.00 H +HETATM 66 H14T MY A 3 -3.689 -5.600 2.212 1.00 0.00 H +HETATM 67 C114 MY A 3 -4.756 -5.345 2.124 1.00 0.00 C +HETATM 68 H14R MY A 3 -5.409 -5.913 2.778 1.00 0.00 H +HETATM 69 H14S MY A 3 -4.981 -5.639 1.047 1.00 0.00 H +HETATM 70 C113 MY A 3 -4.965 -3.831 2.245 1.00 0.00 C +HETATM 71 H13R MY A 3 -6.020 -3.574 2.415 1.00 0.00 H +HETATM 72 H13S MY A 3 -4.595 -3.425 1.279 1.00 0.00 H +HETATM 73 C112 MY A 3 -4.073 -3.124 3.313 1.00 0.00 C +HETATM 74 H12R MY A 3 -3.080 -3.215 2.912 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.062 -3.663 4.205 1.00 0.00 H +HETATM 76 C111 MY A 3 -4.406 -1.608 3.547 1.00 0.00 C +HETATM 77 H11R MY A 3 -5.476 -1.538 3.649 1.00 0.00 H +HETATM 78 H11S MY A 3 -4.114 -1.037 2.648 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.733 -1.042 4.779 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.694 -1.287 4.757 1.00 0.00 H +HETATM 81 H10S MY A 3 -4.072 -1.574 5.676 1.00 0.00 H +HETATM 82 C19 MY A 3 -4.101 0.446 5.013 1.00 0.00 C +HETATM 83 H9R MY A 3 -5.210 0.434 5.061 1.00 0.00 H +HETATM 84 H9S MY A 3 -3.823 1.008 4.140 1.00 0.00 H +HETATM 85 C18 MY A 3 -3.402 1.024 6.226 1.00 0.00 C +HETATM 86 H8R MY A 3 -3.597 0.440 7.120 1.00 0.00 H +HETATM 87 H8S MY A 3 -3.721 2.039 6.459 1.00 0.00 H +HETATM 88 C17 MY A 3 -1.853 1.034 6.103 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.618 0.878 5.096 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.561 0.173 6.643 1.00 0.00 H +HETATM 91 C16 MY A 3 -1.164 2.306 6.694 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.193 2.042 7.063 1.00 0.00 H +HETATM 93 H6S MY A 3 -1.821 2.599 7.565 1.00 0.00 H +HETATM 94 C15 MY A 3 -0.936 3.494 5.703 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.036 3.400 5.081 1.00 0.00 H +HETATM 96 H5S MY A 3 -0.794 4.403 6.303 1.00 0.00 H +HETATM 97 C14 MY A 3 -2.143 3.809 4.738 1.00 0.00 C +HETATM 98 H4R MY A 3 -2.998 4.073 5.393 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.332 2.905 4.200 1.00 0.00 H +HETATM 100 C13 MY A 3 -1.961 4.962 3.718 1.00 0.00 C +HETATM 101 H3R MY A 3 -0.960 4.921 3.259 1.00 0.00 H +HETATM 102 H3S MY A 3 -2.021 5.830 4.345 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.933 5.121 2.483 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.932 5.421 2.744 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.640 5.974 1.898 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -6.327 -4.106 1.841 1.00 0.00 C -HETATM 108 H16R PA B 1 -6.839 -4.368 2.776 1.00 0.00 H -HETATM 109 H16S PA B 1 -7.162 -3.909 1.109 1.00 0.00 H -HETATM 110 H16T PA B 1 -5.842 -3.127 2.054 1.00 0.00 H -HETATM 111 C115 PA B 1 -5.299 -5.180 1.395 1.00 0.00 C -HETATM 112 H15R PA B 1 -4.747 -4.985 0.492 1.00 0.00 H -HETATM 113 H15S PA B 1 -5.761 -6.151 1.333 1.00 0.00 H -HETATM 114 C114 PA B 1 -4.307 -5.464 2.448 1.00 0.00 C -HETATM 115 H14R PA B 1 -4.840 -5.467 3.467 1.00 0.00 H -HETATM 116 H14S PA B 1 -3.665 -4.621 2.331 1.00 0.00 H -HETATM 117 C113 PA B 1 -3.528 -6.747 2.262 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.065 -6.729 1.322 1.00 0.00 H -HETATM 119 H13S PA B 1 -4.232 -7.605 2.227 1.00 0.00 H -HETATM 120 C112 PA B 1 -2.401 -6.898 3.360 1.00 0.00 C -HETATM 121 H12R PA B 1 -1.961 -7.873 3.184 1.00 0.00 H -HETATM 122 H12S PA B 1 -2.852 -6.856 4.451 1.00 0.00 H -HETATM 123 C111 PA B 1 -1.243 -5.897 3.152 1.00 0.00 C -HETATM 124 H11R PA B 1 -1.584 -4.859 3.263 1.00 0.00 H -HETATM 125 H11S PA B 1 -1.040 -5.996 2.120 1.00 0.00 H -HETATM 126 C110 PA B 1 0.014 -6.247 4.063 1.00 0.00 C -HETATM 127 H10R PA B 1 0.397 -7.258 3.939 1.00 0.00 H -HETATM 128 H10S PA B 1 -0.325 -6.179 5.094 1.00 0.00 H -HETATM 129 C19 PA B 1 1.170 -5.251 3.930 1.00 0.00 C -HETATM 130 H9R PA B 1 1.903 -5.668 4.632 1.00 0.00 H -HETATM 131 H9S PA B 1 0.891 -4.230 4.176 1.00 0.00 H -HETATM 132 C18 PA B 1 1.736 -5.228 2.524 1.00 0.00 C -HETATM 133 H8R PA B 1 1.033 -4.716 1.778 1.00 0.00 H -HETATM 134 H8S PA B 1 1.853 -6.257 2.174 1.00 0.00 H -HETATM 135 C17 PA B 1 3.157 -4.632 2.397 1.00 0.00 C -HETATM 136 H7R PA B 1 3.878 -5.401 2.746 1.00 0.00 H -HETATM 137 H7S PA B 1 3.150 -3.767 3.055 1.00 0.00 H -HETATM 138 C16 PA B 1 3.602 -4.271 0.945 1.00 0.00 C -HETATM 139 H6R PA B 1 4.652 -3.927 0.964 1.00 0.00 H -HETATM 140 H6S PA B 1 3.103 -3.483 0.499 1.00 0.00 H -HETATM 141 C15 PA B 1 3.396 -5.450 -0.072 1.00 0.00 C -HETATM 142 H5R PA B 1 2.397 -5.824 0.100 1.00 0.00 H -HETATM 143 H5S PA B 1 4.140 -6.243 0.105 1.00 0.00 H -HETATM 144 C14 PA B 1 3.435 -4.917 -1.556 1.00 0.00 C -HETATM 145 H4R PA B 1 3.851 -5.717 -2.156 1.00 0.00 H -HETATM 146 H4S PA B 1 4.212 -4.128 -1.600 1.00 0.00 H -HETATM 147 C13 PA B 1 2.067 -4.522 -2.017 1.00 0.00 C -HETATM 148 H3R PA B 1 1.401 -5.337 -1.791 1.00 0.00 H -HETATM 149 H3S PA B 1 1.683 -3.559 -1.610 1.00 0.00 H -HETATM 150 C12 PA B 1 2.193 -4.406 -3.524 1.00 0.00 C -HETATM 151 H2R PA B 1 3.073 -3.750 -3.728 1.00 0.00 H -HETATM 152 H2S PA B 1 2.347 -5.318 -3.991 1.00 0.00 H -HETATM 153 C11 PGS B 2 0.948 -3.859 -4.268 1.00 0.00 C -HETATM 154 O12 PGS B 2 -0.041 -3.535 -3.641 1.00 0.00 O -HETATM 155 O11 PGS B 2 1.066 -3.743 -5.567 1.00 0.00 O -HETATM 156 C1 PGS B 2 0.090 -2.962 -6.301 1.00 0.00 C -HETATM 157 HR PGS B 2 -0.981 -3.114 -6.062 1.00 0.00 H -HETATM 158 HS PGS B 2 0.191 -3.289 -7.298 1.00 0.00 H -HETATM 159 C2 PGS B 2 0.429 -1.451 -6.383 1.00 0.00 C -HETATM 160 HX PGS B 2 0.298 -1.024 -5.333 1.00 0.00 H -HETATM 161 C3 PGS B 2 1.851 -1.203 -6.915 1.00 0.00 C -HETATM 162 HA PGS B 2 2.042 -0.188 -7.249 1.00 0.00 H -HETATM 163 HB PGS B 2 1.923 -1.866 -7.758 1.00 0.00 H -HETATM 164 O31 PGS B 2 2.892 -1.620 -5.985 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.389 -0.513 -4.848 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.161 -0.634 -3.836 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.097 -0.031 -2.509 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.067 -0.163 -2.151 1.00 0.00 H -HETATM 169 H1B PGS B 2 2.252 1.063 -2.541 1.00 0.00 H -HETATM 170 C32 PGS B 2 3.077 -0.766 -1.524 1.00 0.00 C -HETATM 171 H2A PGS B 2 3.181 -1.809 -1.853 1.00 0.00 H -HETATM 172 O35 PGS B 2 4.377 -0.259 -1.699 1.00 0.00 O -HETATM 173 HO5A PGS B 2 4.569 -0.567 -2.651 1.00 0.00 H -HETATM 174 C33 PGS B 2 2.627 -0.593 -0.107 1.00 0.00 C -HETATM 175 H3A PGS B 2 2.474 0.495 -0.005 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.748 -1.149 0.005 1.00 0.00 H -HETATM 177 O33 PGS B 2 3.361 0.824 -5.425 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.661 -0.959 -4.256 1.00 0.00 O -HETATM 179 O21 PGS B 2 -0.522 -0.742 -7.324 1.00 0.00 O -HETATM 180 C21 PGS B 2 -0.871 0.579 -7.218 1.00 0.00 C -HETATM 181 O22 PGS B 2 -1.619 1.020 -8.059 1.00 0.00 O -HETATM 182 O36 PGS B 2 3.614 -1.079 0.779 1.00 0.00 O -HETATM 183 HO6A PGS B 2 4.440 -0.620 0.431 1.00 0.00 H +HETATM 107 C116 PA B 1 1.656 1.668 -4.088 1.00 0.00 C +HETATM 108 H16R PA B 1 2.059 1.579 -3.068 1.00 0.00 H +HETATM 109 H16S PA B 1 2.526 1.428 -4.789 1.00 0.00 H +HETATM 110 H16T PA B 1 0.924 0.829 -4.208 1.00 0.00 H +HETATM 111 C115 PA B 1 1.082 3.077 -4.384 1.00 0.00 C +HETATM 112 H15R PA B 1 1.833 3.857 -4.258 1.00 0.00 H +HETATM 113 H15S PA B 1 0.380 3.185 -3.616 1.00 0.00 H +HETATM 114 C114 PA B 1 0.399 3.131 -5.771 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.235 2.232 -6.007 1.00 0.00 H +HETATM 116 H14S PA B 1 1.264 3.160 -6.556 1.00 0.00 H +HETATM 117 C113 PA B 1 -0.395 4.453 -5.986 1.00 0.00 C +HETATM 118 H13R PA B 1 -0.898 4.428 -6.963 1.00 0.00 H +HETATM 119 H13S PA B 1 0.283 5.353 -6.019 1.00 0.00 H +HETATM 120 C112 PA B 1 -1.392 4.715 -4.839 1.00 0.00 C +HETATM 121 H12R PA B 1 -0.865 4.787 -3.899 1.00 0.00 H +HETATM 122 H12S PA B 1 -2.075 3.879 -4.826 1.00 0.00 H +HETATM 123 C111 PA B 1 -2.290 5.914 -5.105 1.00 0.00 C +HETATM 124 H11R PA B 1 -2.937 5.747 -6.014 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.646 6.769 -5.434 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.232 6.367 -4.021 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.961 5.598 -3.728 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.950 7.169 -4.311 1.00 0.00 H +HETATM 129 C19 PA B 1 -2.347 6.788 -2.795 1.00 0.00 C +HETATM 130 H9R PA B 1 -2.783 7.604 -2.233 1.00 0.00 H +HETATM 131 H9S PA B 1 -1.391 7.206 -3.209 1.00 0.00 H +HETATM 132 C18 PA B 1 -2.102 5.703 -1.736 1.00 0.00 C +HETATM 133 H8R PA B 1 -1.826 4.793 -2.184 1.00 0.00 H +HETATM 134 H8S PA B 1 -2.983 5.527 -1.149 1.00 0.00 H +HETATM 135 C17 PA B 1 -0.923 5.991 -0.863 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.207 6.466 0.096 1.00 0.00 H +HETATM 137 H7S PA B 1 -0.280 6.692 -1.315 1.00 0.00 H +HETATM 138 C16 PA B 1 -0.112 4.707 -0.639 1.00 0.00 C +HETATM 139 H6R PA B 1 0.366 4.458 -1.627 1.00 0.00 H +HETATM 140 H6S PA B 1 -0.697 3.832 -0.400 1.00 0.00 H +HETATM 141 C15 PA B 1 1.019 4.873 0.364 1.00 0.00 C +HETATM 142 H5R PA B 1 0.548 5.309 1.157 1.00 0.00 H +HETATM 143 H5S PA B 1 1.747 5.579 -0.022 1.00 0.00 H +HETATM 144 C14 PA B 1 1.675 3.567 0.824 1.00 0.00 C +HETATM 145 H4R PA B 1 0.959 3.074 1.456 1.00 0.00 H +HETATM 146 H4S PA B 1 2.545 3.757 1.502 1.00 0.00 H +HETATM 147 C13 PA B 1 2.163 2.699 -0.351 1.00 0.00 C +HETATM 148 H3R PA B 1 3.124 3.099 -0.621 1.00 0.00 H +HETATM 149 H3S PA B 1 1.495 2.748 -1.201 1.00 0.00 H +HETATM 150 C12 PA B 1 2.322 1.183 0.014 1.00 0.00 C +HETATM 151 H2R PA B 1 1.386 0.830 0.512 1.00 0.00 H +HETATM 152 H2S PA B 1 2.405 0.642 -0.919 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.412 0.866 0.975 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.044 1.738 1.544 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.745 -0.464 0.959 1.00 0.00 O +HETATM 156 C1 PGS B 2 2.749 -1.516 0.668 1.00 0.00 C +HETATM 157 HR PGS B 2 1.925 -1.402 1.299 1.00 0.00 H +HETATM 158 HS PGS B 2 2.467 -1.562 -0.365 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.417 -2.813 1.098 1.00 0.00 C +HETATM 160 HX PGS B 2 4.175 -3.060 0.333 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.100 -2.799 2.493 1.00 0.00 C +HETATM 162 HA PGS B 2 4.934 -2.070 2.354 1.00 0.00 H +HETATM 163 HB PGS B 2 3.405 -2.493 3.260 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.623 -4.047 2.870 1.00 0.00 O +HETATM 165 P31 PGS B 2 5.825 -4.765 1.969 1.00 0.00 P +HETATM 166 O32 PGS B 2 5.001 -5.693 0.966 1.00 0.00 O +HETATM 167 C31 PGS B 2 5.564 -6.513 -0.086 1.00 0.00 C +HETATM 168 H1A PGS B 2 6.629 -6.596 0.011 1.00 0.00 H +HETATM 169 H1B PGS B 2 5.223 -7.503 -0.003 1.00 0.00 H +HETATM 170 C32 PGS B 2 5.164 -5.939 -1.490 1.00 0.00 C +HETATM 171 H2A PGS B 2 5.431 -6.638 -2.304 1.00 0.00 H +HETATM 172 O35 PGS B 2 3.755 -5.848 -1.348 1.00 0.00 O +HETATM 173 HO5A PGS B 2 3.693 -5.400 -0.492 1.00 0.00 H +HETATM 174 C33 PGS B 2 5.618 -4.504 -1.841 1.00 0.00 C +HETATM 175 H3A PGS B 2 5.451 -4.340 -2.887 1.00 0.00 H +HETATM 176 H3B PGS B 2 5.040 -3.817 -1.202 1.00 0.00 H +HETATM 177 O33 PGS B 2 6.682 -5.585 2.870 1.00 0.00 O +HETATM 178 O34 PGS B 2 6.422 -3.784 1.036 1.00 0.00 O +HETATM 179 O21 PGS B 2 2.546 -3.995 0.954 1.00 0.00 O +HETATM 180 C21 PGS B 2 1.530 -4.169 1.787 1.00 0.00 C +HETATM 181 O22 PGS B 2 0.977 -3.342 2.490 1.00 0.00 O +HETATM 182 O36 PGS B 2 6.971 -4.178 -1.488 1.00 0.00 O +HETATM 183 HO6A PGS B 2 6.996 -4.274 -0.502 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 2.545 4.569 4.075 1.00 0.00 C -HETATM 186 H18R ST C 1 3.291 5.151 4.580 1.00 0.00 H -HETATM 187 H18S ST C 1 2.227 3.803 4.789 1.00 0.00 H -HETATM 188 H18T ST C 1 1.681 5.135 3.823 1.00 0.00 H -HETATM 189 C117 ST C 1 3.066 3.791 2.842 1.00 0.00 C -HETATM 190 H17R ST C 1 3.268 4.559 2.098 1.00 0.00 H -HETATM 191 H17S ST C 1 2.263 3.168 2.576 1.00 0.00 H -HETATM 192 C116 ST C 1 4.233 2.760 3.211 1.00 0.00 C -HETATM 193 H16R ST C 1 3.984 2.287 4.192 1.00 0.00 H -HETATM 194 H16S ST C 1 5.176 3.251 3.377 1.00 0.00 H -HETATM 195 C115 ST C 1 4.511 1.519 2.324 1.00 0.00 C -HETATM 196 H15R ST C 1 3.515 1.199 1.967 1.00 0.00 H -HETATM 197 H15S ST C 1 4.952 0.673 2.864 1.00 0.00 H -HETATM 198 C114 ST C 1 5.460 1.684 1.068 1.00 0.00 C -HETATM 199 H14R ST C 1 5.700 0.761 0.558 1.00 0.00 H -HETATM 200 H14S ST C 1 6.361 2.195 1.425 1.00 0.00 H -HETATM 201 C113 ST C 1 4.893 2.550 -0.066 1.00 0.00 C -HETATM 202 H13R ST C 1 4.664 3.570 0.311 1.00 0.00 H -HETATM 203 H13S ST C 1 3.947 2.190 -0.336 1.00 0.00 H -HETATM 204 C112 ST C 1 5.804 2.636 -1.240 1.00 0.00 C -HETATM 205 H12R ST C 1 6.218 1.651 -1.501 1.00 0.00 H -HETATM 206 H12S ST C 1 6.644 3.366 -1.024 1.00 0.00 H -HETATM 207 C111 ST C 1 5.082 3.215 -2.492 1.00 0.00 C -HETATM 208 H11R ST C 1 4.345 2.541 -2.908 1.00 0.00 H -HETATM 209 H11S ST C 1 5.911 3.295 -3.261 1.00 0.00 H -HETATM 210 C110 ST C 1 4.490 4.596 -2.125 1.00 0.00 C -HETATM 211 H10R ST C 1 5.222 5.148 -1.477 1.00 0.00 H -HETATM 212 H10S ST C 1 3.535 4.550 -1.545 1.00 0.00 H -HETATM 213 C19 ST C 1 4.266 5.639 -3.232 1.00 0.00 C -HETATM 214 H9R ST C 1 5.233 6.036 -3.497 1.00 0.00 H -HETATM 215 H9S ST C 1 3.696 6.428 -2.769 1.00 0.00 H -HETATM 216 C18 ST C 1 3.519 5.148 -4.497 1.00 0.00 C -HETATM 217 H8R ST C 1 4.040 4.261 -4.953 1.00 0.00 H -HETATM 218 H8S ST C 1 3.638 5.989 -5.280 1.00 0.00 H -HETATM 219 C17 ST C 1 2.076 4.826 -4.299 1.00 0.00 C -HETATM 220 H7R ST C 1 1.488 5.587 -3.731 1.00 0.00 H -HETATM 221 H7S ST C 1 1.711 4.948 -5.277 1.00 0.00 H -HETATM 222 C16 ST C 1 1.660 3.386 -3.918 1.00 0.00 C -HETATM 223 H6R ST C 1 2.146 2.936 -3.002 1.00 0.00 H -HETATM 224 H6S ST C 1 1.849 2.730 -4.777 1.00 0.00 H -HETATM 225 C15 ST C 1 0.125 3.289 -3.784 1.00 0.00 C -HETATM 226 H5R ST C 1 -0.161 3.825 -2.932 1.00 0.00 H -HETATM 227 H5S ST C 1 -0.079 2.258 -3.476 1.00 0.00 H -HETATM 228 C14 ST C 1 -0.751 3.694 -4.913 1.00 0.00 C -HETATM 229 H4R ST C 1 -0.646 4.830 -5.022 1.00 0.00 H -HETATM 230 H4S ST C 1 -1.720 3.584 -4.531 1.00 0.00 H -HETATM 231 C13 ST C 1 -0.470 2.925 -6.185 1.00 0.00 C -HETATM 232 H3R ST C 1 0.491 3.196 -6.557 1.00 0.00 H -HETATM 233 H3S ST C 1 -1.180 3.319 -6.944 1.00 0.00 H -HETATM 234 C12 ST C 1 -0.453 1.371 -5.955 1.00 0.00 C -HETATM 235 H2R ST C 1 -1.280 1.195 -5.326 1.00 0.00 H -HETATM 236 H2S ST C 1 0.473 1.021 -5.490 1.00 0.00 H +HETATM 185 C118 ST C 1 6.840 -0.435 1.685 1.00 0.00 C +HETATM 186 H18R ST C 1 6.401 -1.281 1.131 1.00 0.00 H +HETATM 187 H18S ST C 1 6.139 0.118 2.272 1.00 0.00 H +HETATM 188 H18T ST C 1 7.495 -0.948 2.324 1.00 0.00 H +HETATM 189 C117 ST C 1 7.701 0.451 0.787 1.00 0.00 C +HETATM 190 H17R ST C 1 8.271 -0.285 0.265 1.00 0.00 H +HETATM 191 H17S ST C 1 8.364 1.077 1.388 1.00 0.00 H +HETATM 192 C116 ST C 1 6.954 1.266 -0.236 1.00 0.00 C +HETATM 193 H16R ST C 1 7.652 1.914 -0.641 1.00 0.00 H +HETATM 194 H16S ST C 1 6.142 1.911 0.241 1.00 0.00 H +HETATM 195 C115 ST C 1 6.442 0.349 -1.328 1.00 0.00 C +HETATM 196 H15R ST C 1 7.172 -0.336 -1.769 1.00 0.00 H +HETATM 197 H15S ST C 1 5.691 -0.280 -0.865 1.00 0.00 H +HETATM 198 C114 ST C 1 5.605 1.130 -2.423 1.00 0.00 C +HETATM 199 H14R ST C 1 6.331 1.838 -2.805 1.00 0.00 H +HETATM 200 H14S ST C 1 4.724 1.751 -2.000 1.00 0.00 H +HETATM 201 C113 ST C 1 5.110 0.240 -3.563 1.00 0.00 C +HETATM 202 H13R ST C 1 6.008 -0.026 -4.171 1.00 0.00 H +HETATM 203 H13S ST C 1 4.552 0.905 -4.223 1.00 0.00 H +HETATM 204 C112 ST C 1 4.108 -0.811 -3.140 1.00 0.00 C +HETATM 205 H12R ST C 1 3.262 -0.285 -2.646 1.00 0.00 H +HETATM 206 H12S ST C 1 4.492 -1.533 -2.459 1.00 0.00 H +HETATM 207 C111 ST C 1 3.520 -1.646 -4.331 1.00 0.00 C +HETATM 208 H11R ST C 1 4.345 -2.041 -4.904 1.00 0.00 H +HETATM 209 H11S ST C 1 2.903 -0.982 -4.947 1.00 0.00 H +HETATM 210 C110 ST C 1 2.630 -2.840 -3.820 1.00 0.00 C +HETATM 211 H10R ST C 1 3.226 -3.364 -3.076 1.00 0.00 H +HETATM 212 H10S ST C 1 2.347 -3.507 -4.557 1.00 0.00 H +HETATM 213 C19 ST C 1 1.308 -2.404 -3.267 1.00 0.00 C +HETATM 214 H9R ST C 1 0.623 -1.834 -3.955 1.00 0.00 H +HETATM 215 H9S ST C 1 1.486 -1.719 -2.440 1.00 0.00 H +HETATM 216 C18 ST C 1 0.533 -3.718 -2.958 1.00 0.00 C +HETATM 217 H8R ST C 1 0.923 -4.086 -1.993 1.00 0.00 H +HETATM 218 H8S ST C 1 0.645 -4.466 -3.751 1.00 0.00 H +HETATM 219 C17 ST C 1 -0.963 -3.512 -2.699 1.00 0.00 C +HETATM 220 H7R ST C 1 -1.500 -3.161 -3.578 1.00 0.00 H +HETATM 221 H7S ST C 1 -0.931 -2.735 -1.921 1.00 0.00 H +HETATM 222 C16 ST C 1 -1.731 -4.789 -2.167 1.00 0.00 C +HETATM 223 H6R ST C 1 -2.775 -4.606 -1.922 1.00 0.00 H +HETATM 224 H6S ST C 1 -1.783 -5.463 -3.010 1.00 0.00 H +HETATM 225 C15 ST C 1 -0.990 -5.559 -1.024 1.00 0.00 C +HETATM 226 H5R ST C 1 -1.431 -6.527 -0.843 1.00 0.00 H +HETATM 227 H5S ST C 1 0.048 -5.739 -1.266 1.00 0.00 H +HETATM 228 C14 ST C 1 -1.230 -4.744 0.264 1.00 0.00 C +HETATM 229 H4R ST C 1 -2.262 -4.586 0.375 1.00 0.00 H +HETATM 230 H4S ST C 1 -0.775 -3.803 0.136 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.652 -5.447 1.499 1.00 0.00 C +HETATM 232 H3R ST C 1 -1.019 -6.450 1.437 1.00 0.00 H +HETATM 233 H3S ST C 1 -1.072 -4.990 2.403 1.00 0.00 H +HETATM 234 C12 ST C 1 0.888 -5.550 1.649 1.00 0.00 C +HETATM 235 H2R ST C 1 1.144 -6.101 2.567 1.00 0.00 H +HETATM 236 H2S ST C 1 1.303 -6.179 0.843 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 3 -HETATM 1 H12T LAL A 1 2.648 0.806 6.487 1.00 0.00 H -HETATM 2 C112 LAL A 1 2.546 -0.140 6.036 1.00 0.00 C -HETATM 3 H12R LAL A 1 1.947 -0.805 6.670 1.00 0.00 H -HETATM 4 H12S LAL A 1 3.599 -0.575 5.980 1.00 0.00 H -HETATM 5 C111 LAL A 1 1.861 -0.017 4.643 1.00 0.00 C -HETATM 6 H11R LAL A 1 2.461 0.617 3.982 1.00 0.00 H -HETATM 7 H11S LAL A 1 0.997 0.505 4.814 1.00 0.00 H -HETATM 8 C110 LAL A 1 1.593 -1.378 3.918 1.00 0.00 C -HETATM 9 H10R LAL A 1 1.343 -2.112 4.623 1.00 0.00 H -HETATM 10 H10S LAL A 1 2.543 -1.736 3.560 1.00 0.00 H -HETATM 11 C19 LAL A 1 0.542 -1.109 2.853 1.00 0.00 C -HETATM 12 H9R LAL A 1 0.997 -0.411 2.199 1.00 0.00 H -HETATM 13 H9S LAL A 1 -0.203 -0.603 3.289 1.00 0.00 H -HETATM 14 C18 LAL A 1 0.056 -2.378 2.128 1.00 0.00 C -HETATM 15 H8R LAL A 1 -0.315 -3.104 2.819 1.00 0.00 H -HETATM 16 H8S LAL A 1 0.842 -2.866 1.622 1.00 0.00 H -HETATM 17 C17 LAL A 1 -1.118 -2.022 1.214 1.00 0.00 C -HETATM 18 H7R LAL A 1 -0.786 -1.213 0.533 1.00 0.00 H -HETATM 19 H7S LAL A 1 -1.904 -1.522 1.791 1.00 0.00 H -HETATM 20 C16 LAL A 1 -1.605 -3.291 0.451 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.029 -4.030 1.142 1.00 0.00 H -HETATM 22 H6S LAL A 1 -0.741 -3.843 0.060 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.604 -3.140 -0.717 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.538 -2.739 -0.350 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.717 -4.136 -1.215 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.157 -2.141 -1.759 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.640 -2.526 -2.665 1.00 0.00 H -HETATM 28 H4S LAL A 1 -1.087 -2.146 -1.742 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.674 -0.697 -1.527 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.601 -0.443 -0.474 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.763 -0.747 -1.773 1.00 0.00 H -HETATM 32 C12 LAL A 1 -1.978 0.256 -2.471 1.00 0.00 C -HETATM 33 H2R LAL A 1 -1.872 -0.216 -3.458 1.00 0.00 H -HETATM 34 H2S LAL A 1 -0.962 0.502 -2.103 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.901 1.438 -2.545 1.00 0.00 C -HETATM 36 O12 PGR A 2 -3.628 1.600 -3.526 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.768 2.322 -1.536 1.00 0.00 O -HETATM 38 C1 PGR A 2 -3.758 3.337 -1.324 1.00 0.00 C -HETATM 39 HR PGR A 2 -4.678 2.792 -1.204 1.00 0.00 H -HETATM 40 HS PGR A 2 -3.913 3.849 -2.337 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.457 4.434 -0.234 1.00 0.00 C -HETATM 42 HX PGR A 2 -3.089 3.943 0.697 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.819 5.105 0.154 1.00 0.00 C -HETATM 44 HA PGR A 2 -4.996 5.813 -0.626 1.00 0.00 H -HETATM 45 HB PGR A 2 -4.722 5.697 1.096 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.847 4.104 0.337 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.149 3.426 1.743 1.00 0.00 P -HETATM 48 O32 PGR A 2 -4.835 2.515 1.900 1.00 0.00 O -HETATM 49 C31 PGR A 2 -4.642 1.158 1.261 1.00 0.00 C -HETATM 50 H1A PGR A 2 -3.607 0.802 1.277 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.834 1.185 0.224 1.00 0.00 H -HETATM 52 C32 PGR A 2 -5.582 0.094 1.773 1.00 0.00 C -HETATM 53 H2A PGR A 2 -6.093 0.447 2.685 1.00 0.00 H -HETATM 54 O35 PGR A 2 -4.843 -1.005 2.185 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -4.386 -1.272 1.387 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.534 -0.342 0.615 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.340 -0.941 1.114 1.00 0.00 H -HETATM 58 H3B PGR A 2 -6.953 0.588 0.288 1.00 0.00 H -HETATM 59 O33 PGR A 2 -7.360 2.527 1.597 1.00 0.00 O -HETATM 60 O34 PGR A 2 -6.068 4.439 2.799 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.556 5.332 -0.911 1.00 0.00 O -HETATM 62 C21 PGR A 2 -1.524 5.880 -0.210 1.00 0.00 C -HETATM 63 O22 PGR A 2 -1.514 6.010 0.964 1.00 0.00 O -HETATM 64 O36 PGR A 2 -5.911 -1.125 -0.401 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.320 -0.736 -1.239 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.780 -3.355 5.078 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.806 -2.978 5.167 1.00 0.00 C -HETATM 68 H14R MY A 3 -3.136 -3.218 6.196 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.448 -3.440 4.388 1.00 0.00 H -HETATM 70 C113 MY A 3 -2.957 -1.464 4.950 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.014 -1.225 5.073 1.00 0.00 H -HETATM 72 H13S MY A 3 -2.629 -1.209 3.880 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.241 -0.484 5.951 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.155 -0.497 5.926 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.579 -0.746 6.956 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.530 0.957 5.685 1.00 0.00 C -HETATM 77 H11R MY A 3 -2.006 1.580 6.474 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.585 1.138 5.718 1.00 0.00 H -HETATM 79 C110 MY A 3 -1.972 1.367 4.272 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.479 0.870 3.500 1.00 0.00 H -HETATM 81 H10S MY A 3 -0.989 0.932 4.250 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.829 2.817 4.010 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.410 3.260 4.922 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.828 3.146 3.803 1.00 0.00 H -HETATM 85 C18 MY A 3 -0.833 3.020 2.819 1.00 0.00 C -HETATM 86 H8R MY A 3 0.199 2.776 3.142 1.00 0.00 H -HETATM 87 H8S MY A 3 -0.881 4.093 2.537 1.00 0.00 H -HETATM 88 C17 MY A 3 -0.930 2.073 1.616 1.00 0.00 C -HETATM 89 H7R MY A 3 -1.871 2.324 1.161 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.044 1.036 1.976 1.00 0.00 H -HETATM 91 C16 MY A 3 0.212 2.004 0.662 1.00 0.00 C -HETATM 92 H6R MY A 3 0.087 1.031 0.124 1.00 0.00 H -HETATM 93 H6S MY A 3 1.111 1.988 1.250 1.00 0.00 H -HETATM 94 C15 MY A 3 0.274 3.171 -0.364 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.755 3.397 -0.744 1.00 0.00 H -HETATM 96 H5S MY A 3 0.855 2.777 -1.170 1.00 0.00 H -HETATM 97 C14 MY A 3 0.965 4.416 0.123 1.00 0.00 C -HETATM 98 H4R MY A 3 2.034 4.168 0.312 1.00 0.00 H -HETATM 99 H4S MY A 3 0.559 4.637 1.137 1.00 0.00 H -HETATM 100 C13 MY A 3 0.903 5.733 -0.774 1.00 0.00 C -HETATM 101 H3R MY A 3 1.477 5.592 -1.723 1.00 0.00 H -HETATM 102 H3S MY A 3 1.486 6.469 -0.240 1.00 0.00 H -HETATM 103 C12 MY A 3 -0.473 6.334 -1.101 1.00 0.00 C -HETATM 104 H2R MY A 3 -0.536 7.416 -1.040 1.00 0.00 H -HETATM 105 H2S MY A 3 -0.737 6.086 -2.107 1.00 0.00 H +HETATM 1 H12T LAL A 1 4.571 1.560 6.006 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.846 0.739 5.935 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.644 0.523 6.942 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.354 -0.096 5.451 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.680 1.177 5.102 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.078 1.692 4.262 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.174 1.899 5.737 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.597 0.150 4.679 1.00 0.00 C +HETATM 9 H10R LAL A 1 0.954 -0.050 5.554 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.094 -0.770 4.324 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.771 0.713 3.544 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.463 1.054 2.780 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.239 1.647 3.776 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.277 -0.314 3.107 1.00 0.00 C +HETATM 15 H8R LAL A 1 -1.036 -0.379 3.838 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.199 -1.299 2.983 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.005 0.176 1.867 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.363 0.853 1.402 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.862 0.641 2.323 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.364 -0.936 0.895 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.060 -1.629 1.363 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.386 -1.392 0.749 1.00 0.00 H +HETATM 23 C15 LAL A 1 -2.038 -0.439 -0.294 1.00 0.00 C +HETATM 24 H5R LAL A 1 -2.844 0.262 -0.065 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.430 -1.304 -0.835 1.00 0.00 H +HETATM 26 C14 LAL A 1 -1.069 0.245 -1.264 1.00 0.00 C +HETATM 27 H4R LAL A 1 -0.122 -0.177 -1.055 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.740 1.286 -0.930 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.470 0.154 -2.752 1.00 0.00 C +HETATM 30 H3R LAL A 1 -2.260 -0.575 -2.944 1.00 0.00 H +HETATM 31 H3S LAL A 1 -0.635 -0.063 -3.394 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.862 1.564 -3.250 1.00 0.00 C +HETATM 33 H2R LAL A 1 -2.010 1.511 -4.345 1.00 0.00 H +HETATM 34 H2S LAL A 1 -1.077 2.265 -3.023 1.00 0.00 H +HETATM 35 C11 PGR A 2 -3.244 2.009 -2.886 1.00 0.00 C +HETATM 36 O12 PGR A 2 -4.200 1.840 -3.603 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.355 2.679 -1.720 1.00 0.00 O +HETATM 38 C1 PGR A 2 -4.699 3.023 -1.250 1.00 0.00 C +HETATM 39 HR PGR A 2 -5.529 2.509 -1.776 1.00 0.00 H +HETATM 40 HS PGR A 2 -4.828 4.108 -1.439 1.00 0.00 H +HETATM 41 C2 PGR A 2 -4.829 2.925 0.324 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.354 2.037 0.697 1.00 0.00 H +HETATM 43 C3 PGR A 2 -6.318 2.903 0.741 1.00 0.00 C +HETATM 44 HA PGR A 2 -6.887 3.808 0.409 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.375 2.758 1.818 1.00 0.00 H +HETATM 46 O31 PGR A 2 -6.940 1.718 0.208 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.604 0.291 0.731 1.00 0.00 P +HETATM 48 O32 PGR A 2 -5.315 -0.182 -0.057 1.00 0.00 O +HETATM 49 C31 PGR A 2 -5.288 -0.496 -1.461 1.00 0.00 C +HETATM 50 H1A PGR A 2 -4.484 0.086 -1.862 1.00 0.00 H +HETATM 51 H1B PGR A 2 -6.153 -0.133 -1.963 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.017 -1.961 -1.634 1.00 0.00 C +HETATM 53 H2A PGR A 2 -4.083 -2.256 -1.082 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.726 -2.287 -2.960 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -5.114 -3.240 -2.986 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.198 -2.817 -1.118 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.213 -2.838 0.017 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.116 -2.294 -1.437 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.746 -0.513 0.272 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.246 0.380 2.229 1.00 0.00 O +HETATM 61 O21 PGR A 2 -4.295 4.086 0.978 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.145 3.936 1.579 1.00 0.00 C +HETATM 63 O22 PGR A 2 -2.378 3.038 1.428 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.004 -4.122 -1.669 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.762 -4.618 -1.485 1.00 0.00 H +HETATM 66 H14T MY A 3 -3.910 -5.610 2.024 1.00 0.00 H +HETATM 67 C114 MY A 3 -4.947 -5.260 2.157 1.00 0.00 C +HETATM 68 H14R MY A 3 -5.303 -5.855 2.919 1.00 0.00 H +HETATM 69 H14S MY A 3 -5.514 -5.425 1.205 1.00 0.00 H +HETATM 70 C113 MY A 3 -4.915 -3.774 2.388 1.00 0.00 C +HETATM 71 H13R MY A 3 -5.956 -3.454 2.455 1.00 0.00 H +HETATM 72 H13S MY A 3 -4.591 -3.244 1.491 1.00 0.00 H +HETATM 73 C112 MY A 3 -4.048 -3.284 3.560 1.00 0.00 C +HETATM 74 H12R MY A 3 -3.012 -3.414 3.257 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.172 -3.821 4.477 1.00 0.00 H +HETATM 76 C111 MY A 3 -4.454 -1.843 3.842 1.00 0.00 C +HETATM 77 H11R MY A 3 -5.461 -1.645 3.948 1.00 0.00 H +HETATM 78 H11S MY A 3 -4.276 -1.292 2.928 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.638 -1.176 4.995 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.603 -1.340 4.787 1.00 0.00 H +HETATM 81 H10S MY A 3 -4.018 -1.665 5.894 1.00 0.00 H +HETATM 82 C19 MY A 3 -3.973 0.319 5.007 1.00 0.00 C +HETATM 83 H9R MY A 3 -5.075 0.386 5.080 1.00 0.00 H +HETATM 84 H9S MY A 3 -3.733 0.685 4.018 1.00 0.00 H +HETATM 85 C18 MY A 3 -3.439 1.188 6.177 1.00 0.00 C +HETATM 86 H8R MY A 3 -3.743 0.769 7.160 1.00 0.00 H +HETATM 87 H8S MY A 3 -3.895 2.176 6.087 1.00 0.00 H +HETATM 88 C17 MY A 3 -1.950 1.339 6.094 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.567 1.253 5.027 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.612 0.464 6.630 1.00 0.00 H +HETATM 91 C16 MY A 3 -1.397 2.617 6.700 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.507 2.489 7.262 1.00 0.00 H +HETATM 93 H6S MY A 3 -2.049 3.028 7.450 1.00 0.00 H +HETATM 94 C15 MY A 3 -1.102 3.722 5.630 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.190 3.398 5.156 1.00 0.00 H +HETATM 96 H5S MY A 3 -0.932 4.684 6.105 1.00 0.00 H +HETATM 97 C14 MY A 3 -2.207 3.985 4.586 1.00 0.00 C +HETATM 98 H4R MY A 3 -3.163 4.206 5.105 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.422 3.038 4.066 1.00 0.00 H +HETATM 100 C13 MY A 3 -1.805 5.008 3.530 1.00 0.00 C +HETATM 101 H3R MY A 3 -0.823 4.816 3.046 1.00 0.00 H +HETATM 102 H3S MY A 3 -1.690 5.957 3.996 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.881 5.211 2.412 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.808 5.370 2.907 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.746 6.000 1.727 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -6.483 -4.252 1.805 1.00 0.00 C -HETATM 108 H16R PA B 1 -7.026 -4.234 2.702 1.00 0.00 H -HETATM 109 H16S PA B 1 -7.183 -4.183 0.950 1.00 0.00 H -HETATM 110 H16T PA B 1 -5.881 -3.325 1.723 1.00 0.00 H -HETATM 111 C115 PA B 1 -5.602 -5.527 1.621 1.00 0.00 C -HETATM 112 H15R PA B 1 -5.054 -5.504 0.630 1.00 0.00 H -HETATM 113 H15S PA B 1 -6.166 -6.500 1.650 1.00 0.00 H -HETATM 114 C114 PA B 1 -4.556 -5.641 2.701 1.00 0.00 C -HETATM 115 H14R PA B 1 -5.053 -5.634 3.682 1.00 0.00 H -HETATM 116 H14S PA B 1 -4.040 -4.718 2.769 1.00 0.00 H -HETATM 117 C113 PA B 1 -3.810 -6.969 2.585 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.503 -7.104 1.576 1.00 0.00 H -HETATM 119 H13S PA B 1 -4.527 -7.759 2.846 1.00 0.00 H -HETATM 120 C112 PA B 1 -2.553 -7.169 3.553 1.00 0.00 C -HETATM 121 H12R PA B 1 -2.096 -8.143 3.458 1.00 0.00 H -HETATM 122 H12S PA B 1 -2.928 -7.056 4.639 1.00 0.00 H -HETATM 123 C111 PA B 1 -1.492 -6.137 3.347 1.00 0.00 C -HETATM 124 H11R PA B 1 -1.905 -5.098 3.367 1.00 0.00 H -HETATM 125 H11S PA B 1 -1.111 -6.258 2.299 1.00 0.00 H -HETATM 126 C110 PA B 1 -0.402 -6.266 4.440 1.00 0.00 C -HETATM 127 H10R PA B 1 -0.077 -7.269 4.614 1.00 0.00 H -HETATM 128 H10S PA B 1 -0.816 -5.982 5.380 1.00 0.00 H -HETATM 129 C19 PA B 1 0.920 -5.437 4.146 1.00 0.00 C -HETATM 130 H9R PA B 1 1.651 -5.834 4.835 1.00 0.00 H -HETATM 131 H9S PA B 1 0.808 -4.404 4.442 1.00 0.00 H -HETATM 132 C18 PA B 1 1.524 -5.562 2.691 1.00 0.00 C -HETATM 133 H8R PA B 1 0.778 -5.307 1.922 1.00 0.00 H -HETATM 134 H8S PA B 1 1.894 -6.590 2.492 1.00 0.00 H -HETATM 135 C17 PA B 1 2.744 -4.622 2.483 1.00 0.00 C -HETATM 136 H7R PA B 1 3.547 -4.840 3.134 1.00 0.00 H -HETATM 137 H7S PA B 1 2.434 -3.681 2.948 1.00 0.00 H -HETATM 138 C16 PA B 1 3.188 -4.339 1.025 1.00 0.00 C -HETATM 139 H6R PA B 1 4.087 -3.752 1.260 1.00 0.00 H -HETATM 140 H6S PA B 1 2.450 -3.722 0.563 1.00 0.00 H -HETATM 141 C15 PA B 1 3.514 -5.611 0.212 1.00 0.00 C -HETATM 142 H5R PA B 1 2.722 -6.334 0.298 1.00 0.00 H -HETATM 143 H5S PA B 1 4.400 -6.055 0.730 1.00 0.00 H -HETATM 144 C14 PA B 1 3.578 -5.281 -1.319 1.00 0.00 C -HETATM 145 H4R PA B 1 3.782 -6.094 -2.070 1.00 0.00 H -HETATM 146 H4S PA B 1 4.396 -4.467 -1.408 1.00 0.00 H -HETATM 147 C13 PA B 1 2.302 -4.649 -1.871 1.00 0.00 C -HETATM 148 H3R PA B 1 1.569 -5.486 -1.814 1.00 0.00 H -HETATM 149 H3S PA B 1 1.873 -3.841 -1.236 1.00 0.00 H -HETATM 150 C12 PA B 1 2.447 -4.236 -3.326 1.00 0.00 C -HETATM 151 H2R PA B 1 3.136 -3.338 -3.300 1.00 0.00 H -HETATM 152 H2S PA B 1 3.041 -4.987 -3.833 1.00 0.00 H -HETATM 153 C11 PGS B 2 1.177 -3.888 -4.016 1.00 0.00 C -HETATM 154 O12 PGS B 2 0.162 -3.651 -3.367 1.00 0.00 O -HETATM 155 O11 PGS B 2 1.146 -3.952 -5.349 1.00 0.00 O -HETATM 156 C1 PGS B 2 0.053 -3.276 -6.052 1.00 0.00 C -HETATM 157 HR PGS B 2 -0.856 -3.279 -5.459 1.00 0.00 H -HETATM 158 HS PGS B 2 -0.096 -3.701 -6.984 1.00 0.00 H -HETATM 159 C2 PGS B 2 0.295 -1.746 -6.126 1.00 0.00 C -HETATM 160 HX PGS B 2 0.295 -1.210 -5.197 1.00 0.00 H -HETATM 161 C3 PGS B 2 1.682 -1.295 -6.743 1.00 0.00 C -HETATM 162 HA PGS B 2 1.747 -0.248 -7.135 1.00 0.00 H -HETATM 163 HB PGS B 2 1.814 -2.045 -7.532 1.00 0.00 H -HETATM 164 O31 PGS B 2 2.863 -1.573 -5.964 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.459 -0.493 -4.894 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.290 -0.365 -3.871 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.464 0.305 -2.573 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.469 0.608 -2.318 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.079 1.218 -2.768 1.00 0.00 H -HETATM 170 C32 PGS B 2 3.048 -0.738 -1.584 1.00 0.00 C -HETATM 171 H2A PGS B 2 2.850 -1.779 -1.964 1.00 0.00 H -HETATM 172 O35 PGS B 2 4.452 -0.535 -1.655 1.00 0.00 O -HETATM 173 HO5A PGS B 2 4.627 -0.651 -2.635 1.00 0.00 H -HETATM 174 C33 PGS B 2 2.551 -0.525 -0.172 1.00 0.00 C -HETATM 175 H3A PGS B 2 2.637 0.546 -0.009 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.513 -0.793 -0.068 1.00 0.00 H -HETATM 177 O33 PGS B 2 3.571 0.811 -5.570 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.586 -1.173 -4.249 1.00 0.00 O -HETATM 179 O21 PGS B 2 -0.849 -1.021 -6.813 1.00 0.00 O -HETATM 180 C21 PGS B 2 -0.867 0.352 -7.008 1.00 0.00 C -HETATM 181 O22 PGS B 2 -1.144 0.799 -8.083 1.00 0.00 O -HETATM 182 O36 PGS B 2 3.437 -1.190 0.710 1.00 0.00 O -HETATM 183 HO6A PGS B 2 4.338 -0.953 0.356 1.00 0.00 H +HETATM 107 C116 PA B 1 1.895 2.181 -4.145 1.00 0.00 C +HETATM 108 H16R PA B 1 2.672 2.466 -3.491 1.00 0.00 H +HETATM 109 H16S PA B 1 2.296 1.628 -4.990 1.00 0.00 H +HETATM 110 H16T PA B 1 1.253 1.627 -3.505 1.00 0.00 H +HETATM 111 C115 PA B 1 1.222 3.503 -4.609 1.00 0.00 C +HETATM 112 H15R PA B 1 1.974 4.286 -4.833 1.00 0.00 H +HETATM 113 H15S PA B 1 0.660 3.760 -3.680 1.00 0.00 H +HETATM 114 C114 PA B 1 0.224 3.480 -5.749 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.456 2.678 -5.521 1.00 0.00 H +HETATM 116 H14S PA B 1 0.858 3.258 -6.612 1.00 0.00 H +HETATM 117 C113 PA B 1 -0.654 4.721 -5.834 1.00 0.00 C +HETATM 118 H13R PA B 1 -1.174 4.639 -6.759 1.00 0.00 H +HETATM 119 H13S PA B 1 0.032 5.618 -5.890 1.00 0.00 H +HETATM 120 C112 PA B 1 -1.632 4.915 -4.669 1.00 0.00 C +HETATM 121 H12R PA B 1 -1.086 4.887 -3.757 1.00 0.00 H +HETATM 122 H12S PA B 1 -2.400 4.160 -4.612 1.00 0.00 H +HETATM 123 C111 PA B 1 -2.349 6.253 -4.788 1.00 0.00 C +HETATM 124 H11R PA B 1 -2.929 6.241 -5.721 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.687 7.119 -4.904 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.232 6.503 -3.576 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.779 5.576 -3.441 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.884 7.397 -3.803 1.00 0.00 H +HETATM 129 C19 PA B 1 -2.564 6.894 -2.211 1.00 0.00 C +HETATM 130 H9R PA B 1 -3.169 7.533 -1.589 1.00 0.00 H +HETATM 131 H9S PA B 1 -1.705 7.517 -2.409 1.00 0.00 H +HETATM 132 C18 PA B 1 -2.121 5.694 -1.344 1.00 0.00 C +HETATM 133 H8R PA B 1 -1.865 4.880 -1.965 1.00 0.00 H +HETATM 134 H8S PA B 1 -2.904 5.321 -0.765 1.00 0.00 H +HETATM 135 C17 PA B 1 -0.897 6.052 -0.620 1.00 0.00 C +HETATM 136 H7R PA B 1 -1.059 6.447 0.395 1.00 0.00 H +HETATM 137 H7S PA B 1 -0.230 6.776 -1.139 1.00 0.00 H +HETATM 138 C16 PA B 1 -0.012 4.791 -0.363 1.00 0.00 C +HETATM 139 H6R PA B 1 0.407 4.459 -1.319 1.00 0.00 H +HETATM 140 H6S PA B 1 -0.613 3.987 0.024 1.00 0.00 H +HETATM 141 C15 PA B 1 1.219 4.903 0.532 1.00 0.00 C +HETATM 142 H5R PA B 1 0.960 5.492 1.359 1.00 0.00 H +HETATM 143 H5S PA B 1 2.041 5.414 -0.011 1.00 0.00 H +HETATM 144 C14 PA B 1 1.699 3.496 0.937 1.00 0.00 C +HETATM 145 H4R PA B 1 0.850 2.968 1.318 1.00 0.00 H +HETATM 146 H4S PA B 1 2.555 3.626 1.668 1.00 0.00 H +HETATM 147 C13 PA B 1 2.252 2.687 -0.278 1.00 0.00 C +HETATM 148 H3R PA B 1 3.185 3.192 -0.526 1.00 0.00 H +HETATM 149 H3S PA B 1 1.579 2.765 -1.178 1.00 0.00 H +HETATM 150 C12 PA B 1 2.435 1.177 0.059 1.00 0.00 C +HETATM 151 H2R PA B 1 1.437 0.768 0.315 1.00 0.00 H +HETATM 152 H2S PA B 1 2.698 0.685 -0.879 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.555 0.842 0.997 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.140 1.669 1.635 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.901 -0.447 1.179 1.00 0.00 O +HETATM 156 C1 PGS B 2 2.851 -1.479 0.906 1.00 0.00 C +HETATM 157 HR PGS B 2 2.056 -1.333 1.613 1.00 0.00 H +HETATM 158 HS PGS B 2 2.414 -1.564 -0.047 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.482 -2.859 1.213 1.00 0.00 C +HETATM 160 HX PGS B 2 4.271 -2.966 0.453 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.160 -2.922 2.609 1.00 0.00 C +HETATM 162 HA PGS B 2 4.861 -2.054 2.664 1.00 0.00 H +HETATM 163 HB PGS B 2 3.486 -2.822 3.402 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.852 -4.121 2.914 1.00 0.00 O +HETATM 165 P31 PGS B 2 5.976 -4.713 1.950 1.00 0.00 P +HETATM 166 O32 PGS B 2 5.058 -5.588 0.946 1.00 0.00 O +HETATM 167 C31 PGS B 2 5.613 -6.499 0.028 1.00 0.00 C +HETATM 168 H1A PGS B 2 6.724 -6.435 0.044 1.00 0.00 H +HETATM 169 H1B PGS B 2 5.289 -7.475 0.317 1.00 0.00 H +HETATM 170 C32 PGS B 2 5.061 -5.996 -1.362 1.00 0.00 C +HETATM 171 H2A PGS B 2 5.285 -6.771 -2.136 1.00 0.00 H +HETATM 172 O35 PGS B 2 3.655 -5.878 -1.138 1.00 0.00 O +HETATM 173 HO5A PGS B 2 3.579 -5.613 -0.156 1.00 0.00 H +HETATM 174 C33 PGS B 2 5.572 -4.582 -1.848 1.00 0.00 C +HETATM 175 H3A PGS B 2 5.390 -4.458 -2.885 1.00 0.00 H +HETATM 176 H3B PGS B 2 4.971 -3.775 -1.368 1.00 0.00 H +HETATM 177 O33 PGS B 2 6.844 -5.586 2.775 1.00 0.00 O +HETATM 178 O34 PGS B 2 6.619 -3.590 1.259 1.00 0.00 O +HETATM 179 O21 PGS B 2 2.593 -3.951 0.984 1.00 0.00 O +HETATM 180 C21 PGS B 2 1.486 -4.140 1.725 1.00 0.00 C +HETATM 181 O22 PGS B 2 1.130 -3.389 2.569 1.00 0.00 O +HETATM 182 O36 PGS B 2 6.913 -4.251 -1.611 1.00 0.00 O +HETATM 183 HO6A PGS B 2 7.030 -3.982 -0.712 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 2.789 4.290 4.233 1.00 0.00 C -HETATM 186 H18R ST C 1 3.500 5.154 4.385 1.00 0.00 H -HETATM 187 H18S ST C 1 2.801 3.585 5.072 1.00 0.00 H -HETATM 188 H18T ST C 1 1.769 4.694 4.194 1.00 0.00 H -HETATM 189 C117 ST C 1 3.142 3.463 2.991 1.00 0.00 C -HETATM 190 H17R ST C 1 3.472 4.235 2.279 1.00 0.00 H -HETATM 191 H17S ST C 1 2.304 2.916 2.582 1.00 0.00 H -HETATM 192 C116 ST C 1 4.331 2.448 3.382 1.00 0.00 C -HETATM 193 H16R ST C 1 4.035 1.966 4.333 1.00 0.00 H -HETATM 194 H16S ST C 1 5.288 2.923 3.429 1.00 0.00 H -HETATM 195 C115 ST C 1 4.571 1.390 2.318 1.00 0.00 C -HETATM 196 H15R ST C 1 3.589 0.970 2.004 1.00 0.00 H -HETATM 197 H15S ST C 1 5.078 0.591 2.834 1.00 0.00 H -HETATM 198 C114 ST C 1 5.536 1.690 1.142 1.00 0.00 C -HETATM 199 H14R ST C 1 5.827 0.758 0.641 1.00 0.00 H -HETATM 200 H14S ST C 1 6.452 2.153 1.537 1.00 0.00 H -HETATM 201 C113 ST C 1 4.878 2.543 0.024 1.00 0.00 C -HETATM 202 H13R ST C 1 4.569 3.486 0.521 1.00 0.00 H -HETATM 203 H13S ST C 1 4.027 2.093 -0.427 1.00 0.00 H -HETATM 204 C112 ST C 1 5.839 2.793 -1.083 1.00 0.00 C -HETATM 205 H12R ST C 1 6.479 1.913 -1.343 1.00 0.00 H -HETATM 206 H12S ST C 1 6.640 3.613 -0.790 1.00 0.00 H -HETATM 207 C111 ST C 1 5.173 3.371 -2.369 1.00 0.00 C -HETATM 208 H11R ST C 1 4.525 2.602 -2.713 1.00 0.00 H -HETATM 209 H11S ST C 1 6.006 3.489 -3.108 1.00 0.00 H -HETATM 210 C110 ST C 1 4.365 4.678 -2.106 1.00 0.00 C -HETATM 211 H10R ST C 1 4.808 5.212 -1.325 1.00 0.00 H -HETATM 212 H10S ST C 1 3.375 4.453 -1.715 1.00 0.00 H -HETATM 213 C19 ST C 1 4.293 5.501 -3.305 1.00 0.00 C -HETATM 214 H9R ST C 1 5.332 5.644 -3.626 1.00 0.00 H -HETATM 215 H9S ST C 1 3.963 6.493 -3.118 1.00 0.00 H -HETATM 216 C18 ST C 1 3.621 5.046 -4.671 1.00 0.00 C -HETATM 217 H8R ST C 1 4.103 4.167 -4.985 1.00 0.00 H -HETATM 218 H8S ST C 1 3.881 5.874 -5.287 1.00 0.00 H -HETATM 219 C17 ST C 1 2.107 4.982 -4.528 1.00 0.00 C -HETATM 220 H7R ST C 1 1.862 5.659 -3.689 1.00 0.00 H -HETATM 221 H7S ST C 1 1.565 5.262 -5.396 1.00 0.00 H -HETATM 222 C16 ST C 1 1.680 3.570 -4.101 1.00 0.00 C -HETATM 223 H6R ST C 1 2.253 3.148 -3.223 1.00 0.00 H -HETATM 224 H6S ST C 1 1.918 2.876 -4.901 1.00 0.00 H -HETATM 225 C15 ST C 1 0.188 3.448 -3.743 1.00 0.00 C -HETATM 226 H5R ST C 1 -0.048 4.199 -3.009 1.00 0.00 H -HETATM 227 H5S ST C 1 0.066 2.429 -3.319 1.00 0.00 H -HETATM 228 C14 ST C 1 -0.804 3.595 -4.909 1.00 0.00 C -HETATM 229 H4R ST C 1 -0.786 4.684 -5.182 1.00 0.00 H -HETATM 230 H4S ST C 1 -1.807 3.358 -4.518 1.00 0.00 H -HETATM 231 C13 ST C 1 -0.554 2.730 -6.185 1.00 0.00 C -HETATM 232 H3R ST C 1 0.359 3.048 -6.540 1.00 0.00 H -HETATM 233 H3S ST C 1 -1.379 3.041 -6.897 1.00 0.00 H -HETATM 234 C12 ST C 1 -0.561 1.204 -5.816 1.00 0.00 C -HETATM 235 H2R ST C 1 -1.308 1.046 -5.048 1.00 0.00 H -HETATM 236 H2S ST C 1 0.418 0.874 -5.343 1.00 0.00 H +HETATM 185 C118 ST C 1 7.143 -0.232 1.804 1.00 0.00 C +HETATM 186 H18R ST C 1 6.554 -1.084 1.337 1.00 0.00 H +HETATM 187 H18S ST C 1 6.367 0.447 2.230 1.00 0.00 H +HETATM 188 H18T ST C 1 7.784 -0.589 2.603 1.00 0.00 H +HETATM 189 C117 ST C 1 8.022 0.505 0.764 1.00 0.00 C +HETATM 190 H17R ST C 1 8.672 -0.208 0.269 1.00 0.00 H +HETATM 191 H17S ST C 1 8.544 1.314 1.287 1.00 0.00 H +HETATM 192 C116 ST C 1 7.111 1.185 -0.259 1.00 0.00 C +HETATM 193 H16R ST C 1 7.726 1.769 -0.873 1.00 0.00 H +HETATM 194 H16S ST C 1 6.496 2.017 0.251 1.00 0.00 H +HETATM 195 C115 ST C 1 6.408 0.197 -1.200 1.00 0.00 C +HETATM 196 H15R ST C 1 7.162 -0.413 -1.685 1.00 0.00 H +HETATM 197 H15S ST C 1 5.790 -0.457 -0.553 1.00 0.00 H +HETATM 198 C114 ST C 1 5.694 0.952 -2.366 1.00 0.00 C +HETATM 199 H14R ST C 1 6.372 1.692 -2.692 1.00 0.00 H +HETATM 200 H14S ST C 1 4.875 1.575 -1.973 1.00 0.00 H +HETATM 201 C113 ST C 1 5.165 0.110 -3.564 1.00 0.00 C +HETATM 202 H13R ST C 1 5.979 -0.525 -3.913 1.00 0.00 H +HETATM 203 H13S ST C 1 4.868 0.836 -4.237 1.00 0.00 H +HETATM 204 C112 ST C 1 3.808 -0.701 -3.255 1.00 0.00 C +HETATM 205 H12R ST C 1 2.964 -0.015 -2.982 1.00 0.00 H +HETATM 206 H12S ST C 1 3.917 -1.424 -2.485 1.00 0.00 H +HETATM 207 C111 ST C 1 3.365 -1.469 -4.510 1.00 0.00 C +HETATM 208 H11R ST C 1 4.240 -1.746 -5.074 1.00 0.00 H +HETATM 209 H11S ST C 1 2.846 -0.743 -5.157 1.00 0.00 H +HETATM 210 C110 ST C 1 2.466 -2.731 -4.160 1.00 0.00 C +HETATM 211 H10R ST C 1 3.012 -3.367 -3.393 1.00 0.00 H +HETATM 212 H10S ST C 1 2.389 -3.365 -5.008 1.00 0.00 H +HETATM 213 C19 ST C 1 1.084 -2.489 -3.523 1.00 0.00 C +HETATM 214 H9R ST C 1 0.396 -2.045 -4.340 1.00 0.00 H +HETATM 215 H9S ST C 1 1.133 -1.696 -2.705 1.00 0.00 H +HETATM 216 C18 ST C 1 0.452 -3.743 -2.903 1.00 0.00 C +HETATM 217 H8R ST C 1 1.021 -4.117 -2.039 1.00 0.00 H +HETATM 218 H8S ST C 1 0.317 -4.481 -3.688 1.00 0.00 H +HETATM 219 C17 ST C 1 -0.948 -3.458 -2.338 1.00 0.00 C +HETATM 220 H7R ST C 1 -1.546 -3.007 -3.055 1.00 0.00 H +HETATM 221 H7S ST C 1 -0.965 -2.717 -1.537 1.00 0.00 H +HETATM 222 C16 ST C 1 -1.769 -4.695 -1.979 1.00 0.00 C +HETATM 223 H6R ST C 1 -2.745 -4.262 -1.744 1.00 0.00 H +HETATM 224 H6S ST C 1 -2.012 -5.333 -2.832 1.00 0.00 H +HETATM 225 C15 ST C 1 -1.226 -5.499 -0.788 1.00 0.00 C +HETATM 226 H5R ST C 1 -1.854 -6.369 -0.725 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.218 -5.837 -1.028 1.00 0.00 H +HETATM 228 C14 ST C 1 -1.352 -4.736 0.510 1.00 0.00 C +HETATM 229 H4R ST C 1 -2.436 -4.535 0.737 1.00 0.00 H +HETATM 230 H4S ST C 1 -0.823 -3.758 0.402 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.722 -5.438 1.746 1.00 0.00 C +HETATM 232 H3R ST C 1 -1.148 -6.406 1.819 1.00 0.00 H +HETATM 233 H3S ST C 1 -0.985 -4.892 2.712 1.00 0.00 H +HETATM 234 C12 ST C 1 0.819 -5.491 1.536 1.00 0.00 C +HETATM 235 H2R ST C 1 1.214 -6.116 2.339 1.00 0.00 H +HETATM 236 H2S ST C 1 1.062 -5.915 0.568 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 4 -HETATM 1 H12T LAL A 1 3.691 0.170 5.928 1.00 0.00 H -HETATM 2 C112 LAL A 1 3.200 -0.606 5.344 1.00 0.00 C -HETATM 3 H12R LAL A 1 3.189 -1.496 5.996 1.00 0.00 H -HETATM 4 H12S LAL A 1 3.922 -0.758 4.486 1.00 0.00 H -HETATM 5 C111 LAL A 1 1.801 -0.183 4.824 1.00 0.00 C -HETATM 6 H11R LAL A 1 1.833 0.711 4.112 1.00 0.00 H -HETATM 7 H11S LAL A 1 1.172 0.095 5.654 1.00 0.00 H -HETATM 8 C110 LAL A 1 1.243 -1.408 4.177 1.00 0.00 C -HETATM 9 H10R LAL A 1 0.756 -1.864 5.018 1.00 0.00 H -HETATM 10 H10S LAL A 1 2.069 -2.072 3.808 1.00 0.00 H -HETATM 11 C19 LAL A 1 0.216 -1.088 3.088 1.00 0.00 C -HETATM 12 H9R LAL A 1 0.745 -0.348 2.465 1.00 0.00 H -HETATM 13 H9S LAL A 1 -0.551 -0.576 3.585 1.00 0.00 H -HETATM 14 C18 LAL A 1 -0.298 -2.345 2.274 1.00 0.00 C -HETATM 15 H8R LAL A 1 -0.662 -3.084 2.966 1.00 0.00 H -HETATM 16 H8S LAL A 1 0.555 -2.733 1.686 1.00 0.00 H -HETATM 17 C17 LAL A 1 -1.455 -2.086 1.346 1.00 0.00 C -HETATM 18 H7R LAL A 1 -0.952 -1.261 0.757 1.00 0.00 H -HETATM 19 H7S LAL A 1 -2.307 -1.704 1.917 1.00 0.00 H -HETATM 20 C16 LAL A 1 -1.799 -3.351 0.556 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.013 -4.172 1.296 1.00 0.00 H -HETATM 22 H6S LAL A 1 -0.887 -3.641 0.112 1.00 0.00 H -HETATM 23 C15 LAL A 1 -2.749 -3.142 -0.610 1.00 0.00 C -HETATM 24 H5R LAL A 1 -3.771 -3.059 -0.313 1.00 0.00 H -HETATM 25 H5S LAL A 1 -2.832 -4.094 -1.060 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.322 -2.051 -1.611 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.443 -2.492 -2.552 1.00 0.00 H -HETATM 28 H4S LAL A 1 -1.248 -1.998 -1.633 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.838 -0.619 -1.421 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.903 -0.384 -0.393 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.894 -0.523 -1.646 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.082 0.352 -2.325 1.00 0.00 C -HETATM 33 H2R LAL A 1 -1.795 -0.124 -3.248 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.139 0.636 -1.784 1.00 0.00 H -HETATM 35 C11 PGR A 2 -2.875 1.633 -2.629 1.00 0.00 C -HETATM 36 O12 PGR A 2 -3.536 1.777 -3.666 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.708 2.535 -1.661 1.00 0.00 O -HETATM 38 C1 PGR A 2 -3.748 3.480 -1.537 1.00 0.00 C -HETATM 39 HR PGR A 2 -4.582 2.941 -1.255 1.00 0.00 H -HETATM 40 HS PGR A 2 -3.894 3.955 -2.536 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.469 4.509 -0.428 1.00 0.00 C -HETATM 42 HX PGR A 2 -2.844 4.045 0.351 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.781 5.112 0.156 1.00 0.00 C -HETATM 44 HA PGR A 2 -5.195 5.848 -0.535 1.00 0.00 H -HETATM 45 HB PGR A 2 -4.602 5.640 1.142 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.856 4.121 0.357 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.172 3.527 1.838 1.00 0.00 P -HETATM 48 O32 PGR A 2 -4.971 2.409 2.105 1.00 0.00 O -HETATM 49 C31 PGR A 2 -4.812 1.135 1.269 1.00 0.00 C -HETATM 50 H1A PGR A 2 -3.749 0.724 1.388 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.991 1.415 0.222 1.00 0.00 H -HETATM 52 C32 PGR A 2 -5.854 0.112 1.729 1.00 0.00 C -HETATM 53 H2A PGR A 2 -6.307 0.527 2.638 1.00 0.00 H -HETATM 54 O35 PGR A 2 -5.129 -0.992 2.202 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -5.240 -1.539 1.386 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.870 -0.310 0.559 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.738 -0.744 1.080 1.00 0.00 H -HETATM 58 H3B PGR A 2 -7.233 0.526 -0.050 1.00 0.00 H -HETATM 59 O33 PGR A 2 -7.435 2.823 1.761 1.00 0.00 O -HETATM 60 O34 PGR A 2 -5.928 4.546 2.878 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.600 5.542 -1.030 1.00 0.00 O -HETATM 62 C21 PGR A 2 -1.553 6.030 -0.301 1.00 0.00 C -HETATM 63 O22 PGR A 2 -1.559 6.167 0.890 1.00 0.00 O -HETATM 64 O36 PGR A 2 -6.258 -1.262 -0.400 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.887 -1.629 -1.088 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.561 -2.880 5.007 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.552 -2.716 5.311 1.00 0.00 C -HETATM 68 H14R MY A 3 -2.763 -3.112 6.280 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.184 -3.305 4.608 1.00 0.00 H -HETATM 70 C113 MY A 3 -2.927 -1.233 5.106 1.00 0.00 C -HETATM 71 H13R MY A 3 -3.992 -1.219 5.191 1.00 0.00 H -HETATM 72 H13S MY A 3 -2.685 -0.932 4.069 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.115 -0.320 6.060 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.044 -0.505 5.964 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.355 -0.550 7.114 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.464 1.149 5.769 1.00 0.00 C -HETATM 77 H11R MY A 3 -2.189 1.772 6.659 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.516 1.312 5.662 1.00 0.00 H -HETATM 79 C110 MY A 3 -1.751 1.610 4.489 1.00 0.00 C -HETATM 80 H10R MY A 3 -2.318 1.050 3.738 1.00 0.00 H -HETATM 81 H10S MY A 3 -0.630 1.466 4.625 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.883 2.996 3.913 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.636 3.738 4.710 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.845 3.302 3.552 1.00 0.00 H -HETATM 85 C18 MY A 3 -1.021 3.192 2.688 1.00 0.00 C -HETATM 86 H8R MY A 3 -0.007 3.141 2.986 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.175 4.187 2.240 1.00 0.00 H -HETATM 88 C17 MY A 3 -1.139 2.171 1.525 1.00 0.00 C -HETATM 89 H7R MY A 3 -2.071 2.414 0.994 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.239 1.136 1.889 1.00 0.00 H -HETATM 91 C16 MY A 3 0.105 2.091 0.619 1.00 0.00 C -HETATM 92 H6R MY A 3 0.107 1.167 0.126 1.00 0.00 H -HETATM 93 H6S MY A 3 0.910 1.933 1.256 1.00 0.00 H -HETATM 94 C15 MY A 3 0.470 3.270 -0.406 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.498 3.509 -0.889 1.00 0.00 H -HETATM 96 H5S MY A 3 1.132 2.939 -1.238 1.00 0.00 H -HETATM 97 C14 MY A 3 0.981 4.530 0.295 1.00 0.00 C -HETATM 98 H4R MY A 3 2.000 4.389 0.548 1.00 0.00 H -HETATM 99 H4S MY A 3 0.443 4.759 1.219 1.00 0.00 H -HETATM 100 C13 MY A 3 0.937 5.896 -0.461 1.00 0.00 C -HETATM 101 H3R MY A 3 1.727 6.025 -1.230 1.00 0.00 H -HETATM 102 H3S MY A 3 1.174 6.658 0.276 1.00 0.00 H -HETATM 103 C12 MY A 3 -0.334 6.222 -1.194 1.00 0.00 C -HETATM 104 H2R MY A 3 -0.380 7.250 -1.379 1.00 0.00 H -HETATM 105 H2S MY A 3 -0.428 5.577 -2.059 1.00 0.00 H +HETATM 1 H12T LAL A 1 4.282 1.765 6.517 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.701 1.035 5.961 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.364 0.356 6.737 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.452 0.423 5.331 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.579 1.599 5.013 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.041 2.129 4.169 1.00 0.00 H +HETATM 7 H11S LAL A 1 1.983 2.344 5.601 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.687 0.407 4.513 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.066 -0.031 5.331 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.410 -0.367 4.144 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.750 0.819 3.463 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.281 1.122 2.546 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.155 1.684 3.870 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.218 -0.274 3.027 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.638 -0.639 3.868 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.444 -1.091 2.590 1.00 0.00 H +HETATM 17 C17 LAL A 1 -1.156 0.179 1.927 1.00 0.00 C +HETATM 18 H7R LAL A 1 -0.720 1.100 1.562 1.00 0.00 H +HETATM 19 H7S LAL A 1 -2.095 0.638 2.272 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.287 -0.813 0.773 1.00 0.00 C +HETATM 21 H6R LAL A 1 -1.952 -1.654 1.107 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.309 -1.250 0.580 1.00 0.00 H +HETATM 23 C15 LAL A 1 -1.819 -0.189 -0.486 1.00 0.00 C +HETATM 24 H5R LAL A 1 -2.489 0.660 -0.284 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.381 -0.998 -1.009 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.703 0.332 -1.388 1.00 0.00 C +HETATM 27 H4R LAL A 1 0.060 -0.473 -1.274 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.322 1.320 -0.966 1.00 0.00 H +HETATM 29 C13 LAL A 1 -1.126 0.583 -2.916 1.00 0.00 C +HETATM 30 H3R LAL A 1 -1.813 -0.081 -3.363 1.00 0.00 H +HETATM 31 H3S LAL A 1 -0.287 0.543 -3.589 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.653 2.015 -3.149 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.642 2.261 -4.237 1.00 0.00 H +HETATM 34 H2S LAL A 1 -0.983 2.693 -2.625 1.00 0.00 H +HETATM 35 C11 PGR A 2 -3.076 2.209 -2.744 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.962 1.879 -3.521 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.385 2.699 -1.541 1.00 0.00 O +HETATM 38 C1 PGR A 2 -4.759 2.932 -1.106 1.00 0.00 C +HETATM 39 HR PGR A 2 -5.313 2.053 -1.412 1.00 0.00 H +HETATM 40 HS PGR A 2 -5.199 3.770 -1.600 1.00 0.00 H +HETATM 41 C2 PGR A 2 -4.981 2.977 0.398 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.539 2.032 0.829 1.00 0.00 H +HETATM 43 C3 PGR A 2 -6.478 2.908 0.811 1.00 0.00 C +HETATM 44 HA PGR A 2 -7.013 3.778 0.418 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.550 2.957 1.898 1.00 0.00 H +HETATM 46 O31 PGR A 2 -7.047 1.639 0.342 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.596 0.205 0.966 1.00 0.00 P +HETATM 48 O32 PGR A 2 -5.285 -0.134 0.110 1.00 0.00 O +HETATM 49 C31 PGR A 2 -5.349 -0.473 -1.299 1.00 0.00 C +HETATM 50 H1A PGR A 2 -4.523 0.092 -1.767 1.00 0.00 H +HETATM 51 H1B PGR A 2 -6.299 -0.235 -1.657 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.123 -1.960 -1.545 1.00 0.00 C +HETATM 53 H2A PGR A 2 -4.214 -2.277 -1.016 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.991 -2.169 -2.923 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.823 -3.130 -2.885 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.320 -2.838 -1.154 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.600 -2.745 -0.121 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.152 -2.526 -1.691 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.656 -0.685 0.579 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.216 0.337 2.376 1.00 0.00 O +HETATM 61 O21 PGR A 2 -4.318 4.151 1.080 1.00 0.00 O +HETATM 62 C21 PGR A 2 -3.012 4.006 1.460 1.00 0.00 C +HETATM 63 O22 PGR A 2 -2.360 3.035 1.171 1.00 0.00 O +HETATM 64 O36 PGR A 2 -6.020 -4.223 -1.351 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.659 -4.759 -0.906 1.00 0.00 H +HETATM 66 H14T MY A 3 -3.434 -5.539 2.088 1.00 0.00 H +HETATM 67 C114 MY A 3 -4.497 -5.222 1.888 1.00 0.00 C +HETATM 68 H14R MY A 3 -5.215 -5.639 2.535 1.00 0.00 H +HETATM 69 H14S MY A 3 -4.829 -5.689 0.914 1.00 0.00 H +HETATM 70 C113 MY A 3 -4.566 -3.684 2.009 1.00 0.00 C +HETATM 71 H13R MY A 3 -5.634 -3.425 2.038 1.00 0.00 H +HETATM 72 H13S MY A 3 -4.015 -3.164 1.231 1.00 0.00 H +HETATM 73 C112 MY A 3 -4.070 -3.154 3.429 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.989 -3.424 3.596 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.640 -3.743 4.196 1.00 0.00 H +HETATM 76 C111 MY A 3 -4.323 -1.683 3.576 1.00 0.00 C +HETATM 77 H11R MY A 3 -5.388 -1.614 3.582 1.00 0.00 H +HETATM 78 H11S MY A 3 -3.902 -1.139 2.692 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.828 -1.017 4.867 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.776 -1.219 5.015 1.00 0.00 H +HETATM 81 H10S MY A 3 -4.308 -1.488 5.750 1.00 0.00 H +HETATM 82 C19 MY A 3 -4.204 0.462 4.762 1.00 0.00 C +HETATM 83 H9R MY A 3 -5.302 0.480 4.768 1.00 0.00 H +HETATM 84 H9S MY A 3 -3.903 0.892 3.807 1.00 0.00 H +HETATM 85 C18 MY A 3 -3.678 1.406 5.895 1.00 0.00 C +HETATM 86 H8R MY A 3 -4.057 1.119 6.879 1.00 0.00 H +HETATM 87 H8S MY A 3 -3.943 2.486 5.844 1.00 0.00 H +HETATM 88 C17 MY A 3 -2.114 1.335 6.090 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.565 0.979 5.138 1.00 0.00 H +HETATM 90 H7S MY A 3 -1.896 0.537 6.808 1.00 0.00 H +HETATM 91 C16 MY A 3 -1.566 2.709 6.611 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.775 2.573 7.307 1.00 0.00 H +HETATM 93 H6S MY A 3 -2.351 3.188 7.188 1.00 0.00 H +HETATM 94 C15 MY A 3 -1.032 3.712 5.533 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.076 3.315 5.167 1.00 0.00 H +HETATM 96 H5S MY A 3 -0.937 4.746 5.962 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.909 3.914 4.355 1.00 0.00 C +HETATM 98 H4R MY A 3 -2.864 4.316 4.733 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.034 3.004 3.813 1.00 0.00 H +HETATM 100 C13 MY A 3 -1.378 4.859 3.262 1.00 0.00 C +HETATM 101 H3R MY A 3 -0.568 4.355 2.695 1.00 0.00 H +HETATM 102 H3S MY A 3 -0.973 5.812 3.686 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.587 5.157 2.282 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.361 5.681 2.889 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.280 5.940 1.531 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -6.671 -4.378 1.822 1.00 0.00 C -HETATM 108 H16R PA B 1 -7.094 -4.136 2.778 1.00 0.00 H -HETATM 109 H16S PA B 1 -7.425 -4.366 1.050 1.00 0.00 H -HETATM 110 H16T PA B 1 -5.885 -3.584 1.571 1.00 0.00 H -HETATM 111 C115 PA B 1 -6.076 -5.826 1.798 1.00 0.00 C -HETATM 112 H15R PA B 1 -5.809 -6.130 0.808 1.00 0.00 H -HETATM 113 H15S PA B 1 -6.744 -6.585 2.173 1.00 0.00 H -HETATM 114 C114 PA B 1 -4.772 -5.726 2.640 1.00 0.00 C -HETATM 115 H14R PA B 1 -5.011 -5.451 3.672 1.00 0.00 H -HETATM 116 H14S PA B 1 -4.099 -5.030 2.102 1.00 0.00 H -HETATM 117 C113 PA B 1 -4.132 -7.118 2.691 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.949 -7.620 1.726 1.00 0.00 H -HETATM 119 H13S PA B 1 -4.865 -7.853 3.110 1.00 0.00 H -HETATM 120 C112 PA B 1 -2.870 -7.107 3.659 1.00 0.00 C -HETATM 121 H12R PA B 1 -2.584 -8.094 3.980 1.00 0.00 H -HETATM 122 H12S PA B 1 -3.260 -6.760 4.611 1.00 0.00 H -HETATM 123 C111 PA B 1 -1.714 -6.212 3.395 1.00 0.00 C -HETATM 124 H11R PA B 1 -1.974 -5.149 3.568 1.00 0.00 H -HETATM 125 H11S PA B 1 -1.405 -6.379 2.436 1.00 0.00 H -HETATM 126 C110 PA B 1 -0.527 -6.580 4.288 1.00 0.00 C -HETATM 127 H10R PA B 1 -0.225 -7.635 4.203 1.00 0.00 H -HETATM 128 H10S PA B 1 -0.762 -6.346 5.307 1.00 0.00 H -HETATM 129 C19 PA B 1 0.718 -5.751 3.971 1.00 0.00 C -HETATM 130 H9R PA B 1 1.502 -6.163 4.588 1.00 0.00 H -HETATM 131 H9S PA B 1 0.585 -4.764 4.325 1.00 0.00 H -HETATM 132 C18 PA B 1 1.290 -5.789 2.510 1.00 0.00 C -HETATM 133 H8R PA B 1 0.752 -5.181 1.782 1.00 0.00 H -HETATM 134 H8S PA B 1 1.148 -6.813 2.178 1.00 0.00 H -HETATM 135 C17 PA B 1 2.759 -5.393 2.506 1.00 0.00 C -HETATM 136 H7R PA B 1 3.285 -6.218 2.957 1.00 0.00 H -HETATM 137 H7S PA B 1 2.907 -4.490 3.056 1.00 0.00 H -HETATM 138 C16 PA B 1 3.369 -5.108 1.135 1.00 0.00 C -HETATM 139 H6R PA B 1 4.402 -4.625 1.314 1.00 0.00 H -HETATM 140 H6S PA B 1 2.767 -4.316 0.712 1.00 0.00 H -HETATM 141 C15 PA B 1 3.509 -6.157 0.024 1.00 0.00 C -HETATM 142 H5R PA B 1 2.752 -6.920 0.079 1.00 0.00 H -HETATM 143 H5S PA B 1 4.472 -6.643 0.311 1.00 0.00 H -HETATM 144 C14 PA B 1 3.628 -5.613 -1.386 1.00 0.00 C -HETATM 145 H4R PA B 1 3.935 -6.412 -2.014 1.00 0.00 H -HETATM 146 H4S PA B 1 4.357 -4.794 -1.548 1.00 0.00 H -HETATM 147 C13 PA B 1 2.377 -5.082 -1.965 1.00 0.00 C -HETATM 148 H3R PA B 1 1.575 -5.830 -1.962 1.00 0.00 H -HETATM 149 H3S PA B 1 2.081 -4.142 -1.422 1.00 0.00 H -HETATM 150 C12 PA B 1 2.483 -4.825 -3.485 1.00 0.00 C -HETATM 151 H2R PA B 1 3.388 -4.131 -3.626 1.00 0.00 H -HETATM 152 H2S PA B 1 2.726 -5.737 -4.055 1.00 0.00 H -HETATM 153 C11 PGS B 2 1.382 -3.970 -4.052 1.00 0.00 C -HETATM 154 O12 PGS B 2 0.603 -3.457 -3.272 1.00 0.00 O -HETATM 155 O11 PGS B 2 1.227 -4.147 -5.358 1.00 0.00 O -HETATM 156 C1 PGS B 2 0.124 -3.406 -5.850 1.00 0.00 C -HETATM 157 HR PGS B 2 -0.767 -3.706 -5.246 1.00 0.00 H -HETATM 158 HS PGS B 2 -0.038 -3.675 -6.884 1.00 0.00 H -HETATM 159 C2 PGS B 2 0.324 -1.867 -5.942 1.00 0.00 C -HETATM 160 HX PGS B 2 0.297 -1.328 -5.020 1.00 0.00 H -HETATM 161 C3 PGS B 2 1.683 -1.640 -6.657 1.00 0.00 C -HETATM 162 HA PGS B 2 1.749 -0.653 -7.195 1.00 0.00 H -HETATM 163 HB PGS B 2 1.903 -2.392 -7.432 1.00 0.00 H -HETATM 164 O31 PGS B 2 2.807 -1.766 -5.730 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.366 -0.491 -4.898 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.176 -0.274 -3.787 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.464 0.321 -2.501 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.548 0.835 -2.121 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.264 1.162 -2.619 1.00 0.00 H -HETATM 170 C32 PGS B 2 2.995 -0.817 -1.582 1.00 0.00 C -HETATM 171 H2A PGS B 2 2.500 -1.709 -1.955 1.00 0.00 H -HETATM 172 O35 PGS B 2 4.370 -0.789 -1.573 1.00 0.00 O -HETATM 173 HO5A PGS B 2 4.667 -0.844 -2.547 1.00 0.00 H -HETATM 174 C33 PGS B 2 2.296 -0.678 -0.159 1.00 0.00 C -HETATM 175 H3A PGS B 2 2.510 0.381 0.169 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.222 -0.825 -0.248 1.00 0.00 H -HETATM 177 O33 PGS B 2 3.460 0.665 -5.821 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.624 -0.873 -4.189 1.00 0.00 O -HETATM 179 O21 PGS B 2 -0.797 -1.271 -6.683 1.00 0.00 O -HETATM 180 C21 PGS B 2 -0.767 0.083 -7.067 1.00 0.00 C -HETATM 181 O22 PGS B 2 -0.891 0.411 -8.216 1.00 0.00 O -HETATM 182 O36 PGS B 2 2.915 -1.494 0.866 1.00 0.00 O -HETATM 183 HO6A PGS B 2 3.857 -1.466 0.645 1.00 0.00 H +HETATM 107 C116 PA B 1 2.191 2.539 -4.826 1.00 0.00 C +HETATM 108 H16R PA B 1 3.132 2.629 -4.220 1.00 0.00 H +HETATM 109 H16S PA B 1 2.487 2.186 -5.867 1.00 0.00 H +HETATM 110 H16T PA B 1 1.625 1.680 -4.496 1.00 0.00 H +HETATM 111 C115 PA B 1 1.332 3.818 -4.755 1.00 0.00 C +HETATM 112 H15R PA B 1 1.928 4.661 -4.981 1.00 0.00 H +HETATM 113 H15S PA B 1 1.013 4.075 -3.751 1.00 0.00 H +HETATM 114 C114 PA B 1 0.187 3.867 -5.797 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.436 3.003 -5.819 1.00 0.00 H +HETATM 116 H14S PA B 1 0.677 3.863 -6.793 1.00 0.00 H +HETATM 117 C113 PA B 1 -0.743 5.109 -5.840 1.00 0.00 C +HETATM 118 H13R PA B 1 -1.502 5.137 -6.572 1.00 0.00 H +HETATM 119 H13S PA B 1 -0.075 5.951 -6.106 1.00 0.00 H +HETATM 120 C112 PA B 1 -1.444 5.351 -4.436 1.00 0.00 C +HETATM 121 H12R PA B 1 -0.650 5.619 -3.706 1.00 0.00 H +HETATM 122 H12S PA B 1 -1.939 4.427 -4.105 1.00 0.00 H +HETATM 123 C111 PA B 1 -2.499 6.510 -4.536 1.00 0.00 C +HETATM 124 H11R PA B 1 -3.090 6.298 -5.430 1.00 0.00 H +HETATM 125 H11S PA B 1 -1.978 7.470 -4.687 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.331 6.767 -3.225 1.00 0.00 C +HETATM 127 H10R PA B 1 -4.059 5.935 -3.063 1.00 0.00 H +HETATM 128 H10S PA B 1 -3.917 7.752 -3.385 1.00 0.00 H +HETATM 129 C19 PA B 1 -2.395 7.005 -2.001 1.00 0.00 C +HETATM 130 H9R PA B 1 -3.004 7.549 -1.269 1.00 0.00 H +HETATM 131 H9S PA B 1 -1.573 7.653 -2.258 1.00 0.00 H +HETATM 132 C18 PA B 1 -1.850 5.768 -1.259 1.00 0.00 C +HETATM 133 H8R PA B 1 -1.701 5.001 -1.989 1.00 0.00 H +HETATM 134 H8S PA B 1 -2.521 5.440 -0.510 1.00 0.00 H +HETATM 135 C17 PA B 1 -0.530 6.046 -0.557 1.00 0.00 C +HETATM 136 H7R PA B 1 -0.640 6.412 0.445 1.00 0.00 H +HETATM 137 H7S PA B 1 0.192 6.672 -1.061 1.00 0.00 H +HETATM 138 C16 PA B 1 0.249 4.782 -0.325 1.00 0.00 C +HETATM 139 H6R PA B 1 0.714 4.513 -1.284 1.00 0.00 H +HETATM 140 H6S PA B 1 -0.467 3.967 -0.120 1.00 0.00 H +HETATM 141 C15 PA B 1 1.320 4.893 0.763 1.00 0.00 C +HETATM 142 H5R PA B 1 0.912 5.379 1.632 1.00 0.00 H +HETATM 143 H5S PA B 1 2.174 5.482 0.331 1.00 0.00 H +HETATM 144 C14 PA B 1 1.634 3.428 1.103 1.00 0.00 C +HETATM 145 H4R PA B 1 0.725 2.914 1.307 1.00 0.00 H +HETATM 146 H4S PA B 1 2.177 3.358 2.026 1.00 0.00 H +HETATM 147 C13 PA B 1 2.366 2.741 -0.076 1.00 0.00 C +HETATM 148 H3R PA B 1 3.371 3.192 -0.237 1.00 0.00 H +HETATM 149 H3S PA B 1 1.754 2.833 -1.026 1.00 0.00 H +HETATM 150 C12 PA B 1 2.544 1.266 0.069 1.00 0.00 C +HETATM 151 H2R PA B 1 1.621 0.721 0.285 1.00 0.00 H +HETATM 152 H2S PA B 1 2.923 0.809 -0.769 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.611 0.925 1.178 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.309 1.785 1.648 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.723 -0.329 1.566 1.00 0.00 O +HETATM 156 C1 PGS B 2 2.957 -1.428 0.880 1.00 0.00 C +HETATM 157 HR PGS B 2 1.884 -1.413 1.074 1.00 0.00 H +HETATM 158 HS PGS B 2 3.152 -1.381 -0.177 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.614 -2.798 1.330 1.00 0.00 C +HETATM 160 HX PGS B 2 4.402 -2.953 0.599 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.299 -2.795 2.752 1.00 0.00 C +HETATM 162 HA PGS B 2 5.170 -2.073 2.805 1.00 0.00 H +HETATM 163 HB PGS B 2 3.589 -2.595 3.493 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.814 -4.133 2.991 1.00 0.00 O +HETATM 165 P31 PGS B 2 6.007 -4.747 2.062 1.00 0.00 P +HETATM 166 O32 PGS B 2 5.244 -5.792 1.097 1.00 0.00 O +HETATM 167 C31 PGS B 2 5.791 -6.278 -0.125 1.00 0.00 C +HETATM 168 H1A PGS B 2 6.917 -6.265 -0.142 1.00 0.00 H +HETATM 169 H1B PGS B 2 5.489 -7.317 0.045 1.00 0.00 H +HETATM 170 C32 PGS B 2 4.993 -5.730 -1.263 1.00 0.00 C +HETATM 171 H2A PGS B 2 5.138 -6.434 -2.102 1.00 0.00 H +HETATM 172 O35 PGS B 2 3.615 -5.801 -0.934 1.00 0.00 O +HETATM 173 HO5A PGS B 2 3.725 -5.385 0.022 1.00 0.00 H +HETATM 174 C33 PGS B 2 5.304 -4.320 -1.898 1.00 0.00 C +HETATM 175 H3A PGS B 2 5.180 -4.455 -2.973 1.00 0.00 H +HETATM 176 H3B PGS B 2 4.525 -3.581 -1.568 1.00 0.00 H +HETATM 177 O33 PGS B 2 6.928 -5.522 2.941 1.00 0.00 O +HETATM 178 O34 PGS B 2 6.590 -3.734 1.158 1.00 0.00 O +HETATM 179 O21 PGS B 2 2.796 -3.932 1.141 1.00 0.00 O +HETATM 180 C21 PGS B 2 1.713 -4.084 1.926 1.00 0.00 C +HETATM 181 O22 PGS B 2 1.431 -3.278 2.790 1.00 0.00 O +HETATM 182 O36 PGS B 2 6.635 -3.856 -1.738 1.00 0.00 O +HETATM 183 HO6A PGS B 2 6.911 -3.649 -0.743 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 2.565 4.293 4.117 1.00 0.00 C -HETATM 186 H18R ST C 1 3.268 4.963 4.651 1.00 0.00 H -HETATM 187 H18S ST C 1 2.199 3.662 4.952 1.00 0.00 H -HETATM 188 H18T ST C 1 1.710 4.864 3.746 1.00 0.00 H -HETATM 189 C117 ST C 1 3.168 3.457 3.006 1.00 0.00 C -HETATM 190 H17R ST C 1 3.543 4.237 2.338 1.00 0.00 H -HETATM 191 H17S ST C 1 2.465 2.854 2.453 1.00 0.00 H -HETATM 192 C116 ST C 1 4.362 2.542 3.344 1.00 0.00 C -HETATM 193 H16R ST C 1 4.101 1.978 4.267 1.00 0.00 H -HETATM 194 H16S ST C 1 5.242 3.032 3.713 1.00 0.00 H -HETATM 195 C115 ST C 1 4.695 1.447 2.346 1.00 0.00 C -HETATM 196 H15R ST C 1 3.758 0.940 2.103 1.00 0.00 H -HETATM 197 H15S ST C 1 5.327 0.785 2.859 1.00 0.00 H -HETATM 198 C114 ST C 1 5.493 1.855 1.078 1.00 0.00 C -HETATM 199 H14R ST C 1 5.915 0.978 0.595 1.00 0.00 H -HETATM 200 H14S ST C 1 6.439 2.388 1.317 1.00 0.00 H -HETATM 201 C113 ST C 1 4.875 2.652 -0.162 1.00 0.00 C -HETATM 202 H13R ST C 1 4.290 3.566 0.199 1.00 0.00 H -HETATM 203 H13S ST C 1 4.172 2.010 -0.692 1.00 0.00 H -HETATM 204 C112 ST C 1 6.012 3.069 -1.111 1.00 0.00 C -HETATM 205 H12R ST C 1 6.512 2.197 -1.346 1.00 0.00 H -HETATM 206 H12S ST C 1 6.751 3.723 -0.590 1.00 0.00 H -HETATM 207 C111 ST C 1 5.467 3.650 -2.387 1.00 0.00 C -HETATM 208 H11R ST C 1 4.952 2.912 -2.951 1.00 0.00 H -HETATM 209 H11S ST C 1 6.323 4.034 -2.985 1.00 0.00 H -HETATM 210 C110 ST C 1 4.524 4.904 -2.285 1.00 0.00 C -HETATM 211 H10R ST C 1 4.994 5.603 -1.626 1.00 0.00 H -HETATM 212 H10S ST C 1 3.529 4.576 -1.939 1.00 0.00 H -HETATM 213 C19 ST C 1 4.370 5.487 -3.701 1.00 0.00 C -HETATM 214 H9R ST C 1 5.404 5.689 -3.936 1.00 0.00 H -HETATM 215 H9S ST C 1 3.886 6.476 -3.600 1.00 0.00 H -HETATM 216 C18 ST C 1 3.624 4.615 -4.717 1.00 0.00 C -HETATM 217 H8R ST C 1 4.048 3.629 -4.675 1.00 0.00 H -HETATM 218 H8S ST C 1 3.952 4.987 -5.687 1.00 0.00 H -HETATM 219 C17 ST C 1 2.033 4.463 -4.713 1.00 0.00 C -HETATM 220 H7R ST C 1 1.716 5.352 -4.129 1.00 0.00 H -HETATM 221 H7S ST C 1 1.543 4.473 -5.691 1.00 0.00 H -HETATM 222 C16 ST C 1 1.674 3.081 -4.141 1.00 0.00 C -HETATM 223 H6R ST C 1 2.238 2.891 -3.221 1.00 0.00 H -HETATM 224 H6S ST C 1 1.998 2.362 -4.848 1.00 0.00 H -HETATM 225 C15 ST C 1 0.208 3.026 -3.819 1.00 0.00 C -HETATM 226 H5R ST C 1 -0.071 3.789 -3.066 1.00 0.00 H -HETATM 227 H5S ST C 1 -0.077 2.007 -3.418 1.00 0.00 H -HETATM 228 C14 ST C 1 -0.722 3.404 -4.995 1.00 0.00 C -HETATM 229 H4R ST C 1 -0.482 4.369 -5.410 1.00 0.00 H -HETATM 230 H4S ST C 1 -1.707 3.381 -4.677 1.00 0.00 H -HETATM 231 C13 ST C 1 -0.570 2.462 -6.203 1.00 0.00 C -HETATM 232 H3R ST C 1 0.375 2.613 -6.604 1.00 0.00 H -HETATM 233 H3S ST C 1 -1.255 2.682 -7.061 1.00 0.00 H -HETATM 234 C12 ST C 1 -0.779 0.970 -5.855 1.00 0.00 C -HETATM 235 H2R ST C 1 -1.748 0.822 -5.368 1.00 0.00 H -HETATM 236 H2S ST C 1 0.055 0.617 -5.169 1.00 0.00 H +HETATM 185 C118 ST C 1 7.175 -0.404 1.668 1.00 0.00 C +HETATM 186 H18R ST C 1 6.947 -1.299 1.058 1.00 0.00 H +HETATM 187 H18S ST C 1 6.239 -0.030 2.010 1.00 0.00 H +HETATM 188 H18T ST C 1 7.727 -0.769 2.509 1.00 0.00 H +HETATM 189 C117 ST C 1 7.916 0.590 0.760 1.00 0.00 C +HETATM 190 H17R ST C 1 8.815 0.232 0.271 1.00 0.00 H +HETATM 191 H17S ST C 1 8.338 1.345 1.377 1.00 0.00 H +HETATM 192 C116 ST C 1 6.972 1.277 -0.251 1.00 0.00 C +HETATM 193 H16R ST C 1 7.504 2.022 -0.789 1.00 0.00 H +HETATM 194 H16S ST C 1 6.243 1.748 0.432 1.00 0.00 H +HETATM 195 C115 ST C 1 6.184 0.317 -1.244 1.00 0.00 C +HETATM 196 H15R ST C 1 6.907 -0.421 -1.729 1.00 0.00 H +HETATM 197 H15S ST C 1 5.454 -0.232 -0.619 1.00 0.00 H +HETATM 198 C114 ST C 1 5.437 1.194 -2.254 1.00 0.00 C +HETATM 199 H14R ST C 1 6.116 1.938 -2.668 1.00 0.00 H +HETATM 200 H14S ST C 1 4.598 1.676 -1.722 1.00 0.00 H +HETATM 201 C113 ST C 1 4.935 0.268 -3.403 1.00 0.00 C +HETATM 202 H13R ST C 1 5.822 -0.174 -3.950 1.00 0.00 H +HETATM 203 H13S ST C 1 4.511 0.849 -4.195 1.00 0.00 H +HETATM 204 C112 ST C 1 3.987 -0.949 -3.068 1.00 0.00 C +HETATM 205 H12R ST C 1 3.126 -0.631 -2.443 1.00 0.00 H +HETATM 206 H12S ST C 1 4.590 -1.566 -2.460 1.00 0.00 H +HETATM 207 C111 ST C 1 3.553 -1.807 -4.254 1.00 0.00 C +HETATM 208 H11R ST C 1 4.407 -2.177 -4.743 1.00 0.00 H +HETATM 209 H11S ST C 1 3.125 -1.134 -4.994 1.00 0.00 H +HETATM 210 C110 ST C 1 2.592 -2.928 -3.870 1.00 0.00 C +HETATM 211 H10R ST C 1 3.066 -3.699 -3.195 1.00 0.00 H +HETATM 212 H10S ST C 1 2.418 -3.472 -4.785 1.00 0.00 H +HETATM 213 C19 ST C 1 1.239 -2.519 -3.292 1.00 0.00 C +HETATM 214 H9R ST C 1 0.693 -1.990 -4.069 1.00 0.00 H +HETATM 215 H9S ST C 1 1.459 -2.054 -2.280 1.00 0.00 H +HETATM 216 C18 ST C 1 0.396 -3.734 -2.972 1.00 0.00 C +HETATM 217 H8R ST C 1 0.958 -4.371 -2.260 1.00 0.00 H +HETATM 218 H8S ST C 1 0.268 -4.437 -3.773 1.00 0.00 H +HETATM 219 C17 ST C 1 -0.907 -3.198 -2.274 1.00 0.00 C +HETATM 220 H7R ST C 1 -1.492 -2.555 -2.987 1.00 0.00 H +HETATM 221 H7S ST C 1 -0.625 -2.546 -1.385 1.00 0.00 H +HETATM 222 C16 ST C 1 -1.905 -4.306 -1.863 1.00 0.00 C +HETATM 223 H6R ST C 1 -2.792 -3.919 -1.357 1.00 0.00 H +HETATM 224 H6S ST C 1 -2.301 -4.880 -2.716 1.00 0.00 H +HETATM 225 C15 ST C 1 -1.359 -5.258 -0.771 1.00 0.00 C +HETATM 226 H5R ST C 1 -2.117 -6.023 -0.606 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.426 -5.746 -1.095 1.00 0.00 H +HETATM 228 C14 ST C 1 -1.057 -4.490 0.505 1.00 0.00 C +HETATM 229 H4R ST C 1 -2.016 -4.023 0.860 1.00 0.00 H +HETATM 230 H4S ST C 1 -0.408 -3.625 0.325 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.513 -5.274 1.643 1.00 0.00 C +HETATM 232 H3R ST C 1 -0.916 -6.266 1.597 1.00 0.00 H +HETATM 233 H3S ST C 1 -0.870 -4.869 2.572 1.00 0.00 H +HETATM 234 C12 ST C 1 1.009 -5.379 1.568 1.00 0.00 C +HETATM 235 H2R ST C 1 1.344 -6.191 2.192 1.00 0.00 H +HETATM 236 H2S ST C 1 1.238 -5.682 0.532 1.00 0.00 H TER 237 ST C 1 ENDMDL MODEL 5 -HETATM 1 H12T LAL A 1 3.611 -0.021 5.973 1.00 0.00 H -HETATM 2 C112 LAL A 1 3.396 -0.802 5.265 1.00 0.00 C -HETATM 3 H12R LAL A 1 3.584 -1.732 5.722 1.00 0.00 H -HETATM 4 H12S LAL A 1 4.030 -0.806 4.358 1.00 0.00 H -HETATM 5 C111 LAL A 1 1.842 -0.716 4.856 1.00 0.00 C -HETATM 6 H11R LAL A 1 1.592 0.320 4.410 1.00 0.00 H -HETATM 7 H11S LAL A 1 1.233 -0.706 5.720 1.00 0.00 H -HETATM 8 C110 LAL A 1 1.414 -1.814 3.868 1.00 0.00 C -HETATM 9 H10R LAL A 1 1.357 -2.736 4.388 1.00 0.00 H -HETATM 10 H10S LAL A 1 2.163 -1.925 3.047 1.00 0.00 H -HETATM 11 C19 LAL A 1 0.079 -1.354 3.277 1.00 0.00 C -HETATM 12 H9R LAL A 1 0.200 -0.277 2.882 1.00 0.00 H -HETATM 13 H9S LAL A 1 -0.568 -1.194 4.113 1.00 0.00 H -HETATM 14 C18 LAL A 1 -0.517 -2.350 2.219 1.00 0.00 C -HETATM 15 H8R LAL A 1 -0.869 -3.240 2.752 1.00 0.00 H -HETATM 16 H8S LAL A 1 0.391 -2.662 1.700 1.00 0.00 H -HETATM 17 C17 LAL A 1 -1.579 -1.849 1.335 1.00 0.00 C -HETATM 18 H7R LAL A 1 -1.053 -1.092 0.705 1.00 0.00 H -HETATM 19 H7S LAL A 1 -2.314 -1.257 1.877 1.00 0.00 H -HETATM 20 C16 LAL A 1 -2.242 -3.009 0.525 1.00 0.00 C -HETATM 21 H6R LAL A 1 -2.840 -3.594 1.287 1.00 0.00 H -HETATM 22 H6S LAL A 1 -1.504 -3.640 0.126 1.00 0.00 H -HETATM 23 C15 LAL A 1 -3.234 -2.685 -0.625 1.00 0.00 C -HETATM 24 H5R LAL A 1 -4.039 -2.091 -0.139 1.00 0.00 H -HETATM 25 H5S LAL A 1 -3.635 -3.667 -1.037 1.00 0.00 H -HETATM 26 C14 LAL A 1 -2.532 -1.864 -1.696 1.00 0.00 C -HETATM 27 H4R LAL A 1 -2.873 -2.338 -2.667 1.00 0.00 H -HETATM 28 H4S LAL A 1 -1.418 -1.944 -1.592 1.00 0.00 H -HETATM 29 C13 LAL A 1 -2.888 -0.363 -1.591 1.00 0.00 C -HETATM 30 H3R LAL A 1 -2.580 -0.041 -0.596 1.00 0.00 H -HETATM 31 H3S LAL A 1 -3.977 -0.358 -1.717 1.00 0.00 H -HETATM 32 C12 LAL A 1 -2.204 0.427 -2.684 1.00 0.00 C -HETATM 33 H2R LAL A 1 -2.060 -0.086 -3.559 1.00 0.00 H -HETATM 34 H2S LAL A 1 -1.322 0.769 -2.206 1.00 0.00 H -HETATM 35 C11 PGR A 2 -3.002 1.594 -2.822 1.00 0.00 C -HETATM 36 O12 PGR A 2 -3.880 1.732 -3.635 1.00 0.00 O -HETATM 37 O11 PGR A 2 -2.854 2.427 -1.777 1.00 0.00 O -HETATM 38 C1 PGR A 2 -3.816 3.452 -1.578 1.00 0.00 C -HETATM 39 HR PGR A 2 -4.831 3.066 -1.438 1.00 0.00 H -HETATM 40 HS PGR A 2 -3.800 4.016 -2.523 1.00 0.00 H -HETATM 41 C2 PGR A 2 -3.479 4.430 -0.436 1.00 0.00 C -HETATM 42 HX PGR A 2 -2.975 4.012 0.432 1.00 0.00 H -HETATM 43 C3 PGR A 2 -4.661 5.270 0.099 1.00 0.00 C -HETATM 44 HA PGR A 2 -4.915 5.992 -0.601 1.00 0.00 H -HETATM 45 HB PGR A 2 -4.260 5.758 1.017 1.00 0.00 H -HETATM 46 O31 PGR A 2 -5.842 4.359 0.306 1.00 0.00 O -HETATM 47 P31 PGR A 2 -6.064 3.581 1.747 1.00 0.00 P -HETATM 48 O32 PGR A 2 -4.732 2.633 1.705 1.00 0.00 O -HETATM 49 C31 PGR A 2 -4.774 1.276 1.134 1.00 0.00 C -HETATM 50 H1A PGR A 2 -3.755 0.957 1.349 1.00 0.00 H -HETATM 51 H1B PGR A 2 -4.831 1.407 0.083 1.00 0.00 H -HETATM 52 C32 PGR A 2 -5.779 0.275 1.793 1.00 0.00 C -HETATM 53 H2A PGR A 2 -6.264 0.654 2.698 1.00 0.00 H -HETATM 54 O35 PGR A 2 -5.161 -0.919 2.136 1.00 0.00 O -HETATM 55 HO5A PGR A 2 -5.055 -1.444 1.315 1.00 0.00 H -HETATM 56 C33 PGR A 2 -6.913 -0.046 0.793 1.00 0.00 C -HETATM 57 H3A PGR A 2 -7.681 -0.598 1.317 1.00 0.00 H -HETATM 58 H3B PGR A 2 -7.308 0.861 0.319 1.00 0.00 H -HETATM 59 O33 PGR A 2 -7.293 2.805 1.604 1.00 0.00 O -HETATM 60 O34 PGR A 2 -5.804 4.447 2.887 1.00 0.00 O -HETATM 61 O21 PGR A 2 -2.559 5.310 -0.993 1.00 0.00 O -HETATM 62 C21 PGR A 2 -1.632 6.011 -0.258 1.00 0.00 C -HETATM 63 O22 PGR A 2 -1.694 6.352 0.916 1.00 0.00 O -HETATM 64 O36 PGR A 2 -6.343 -0.776 -0.309 1.00 0.00 O -HETATM 65 HO6A PGR A 2 -6.847 -0.449 -1.041 1.00 0.00 H -HETATM 66 H14T MY A 3 -1.736 -2.824 5.175 1.00 0.00 H -HETATM 67 C114 MY A 3 -2.759 -2.634 5.445 1.00 0.00 C -HETATM 68 H14R MY A 3 -2.959 -3.019 6.488 1.00 0.00 H -HETATM 69 H14S MY A 3 -3.420 -3.188 4.750 1.00 0.00 H -HETATM 70 C113 MY A 3 -3.128 -1.090 5.373 1.00 0.00 C -HETATM 71 H13R MY A 3 -4.143 -1.031 5.670 1.00 0.00 H -HETATM 72 H13S MY A 3 -3.101 -0.828 4.351 1.00 0.00 H -HETATM 73 C112 MY A 3 -2.336 -0.069 6.264 1.00 0.00 C -HETATM 74 H12R MY A 3 -1.268 -0.317 6.249 1.00 0.00 H -HETATM 75 H12S MY A 3 -2.616 -0.191 7.322 1.00 0.00 H -HETATM 76 C111 MY A 3 -2.557 1.380 5.687 1.00 0.00 C -HETATM 77 H11R MY A 3 -2.007 2.031 6.385 1.00 0.00 H -HETATM 78 H11S MY A 3 -3.581 1.734 5.579 1.00 0.00 H -HETATM 79 C110 MY A 3 -1.772 1.509 4.416 1.00 0.00 C -HETATM 80 H10R MY A 3 -1.994 0.781 3.704 1.00 0.00 H -HETATM 81 H10S MY A 3 -0.669 1.351 4.519 1.00 0.00 H -HETATM 82 C19 MY A 3 -1.934 2.844 3.722 1.00 0.00 C -HETATM 83 H9R MY A 3 -1.721 3.714 4.447 1.00 0.00 H -HETATM 84 H9S MY A 3 -2.919 2.935 3.393 1.00 0.00 H -HETATM 85 C18 MY A 3 -1.027 3.085 2.493 1.00 0.00 C -HETATM 86 H8R MY A 3 0.053 3.234 2.733 1.00 0.00 H -HETATM 87 H8S MY A 3 -1.296 4.068 2.072 1.00 0.00 H -HETATM 88 C17 MY A 3 -1.099 2.033 1.319 1.00 0.00 C -HETATM 89 H7R MY A 3 -1.999 2.180 0.678 1.00 0.00 H -HETATM 90 H7S MY A 3 -1.265 1.083 1.726 1.00 0.00 H -HETATM 91 C16 MY A 3 0.147 2.023 0.496 1.00 0.00 C -HETATM 92 H6R MY A 3 -0.036 1.231 -0.306 1.00 0.00 H -HETATM 93 H6S MY A 3 1.083 1.853 1.070 1.00 0.00 H -HETATM 94 C15 MY A 3 0.331 3.316 -0.273 1.00 0.00 C -HETATM 95 H5R MY A 3 -0.625 3.491 -0.768 1.00 0.00 H -HETATM 96 H5S MY A 3 1.114 3.090 -1.046 1.00 0.00 H -HETATM 97 C14 MY A 3 0.892 4.577 0.350 1.00 0.00 C -HETATM 98 H4R MY A 3 1.931 4.333 0.510 1.00 0.00 H -HETATM 99 H4S MY A 3 0.461 4.836 1.348 1.00 0.00 H -HETATM 100 C13 MY A 3 0.941 5.937 -0.504 1.00 0.00 C -HETATM 101 H3R MY A 3 1.702 5.889 -1.311 1.00 0.00 H -HETATM 102 H3S MY A 3 1.207 6.710 0.180 1.00 0.00 H -HETATM 103 C12 MY A 3 -0.412 6.343 -1.092 1.00 0.00 C -HETATM 104 H2R MY A 3 -0.513 7.409 -1.399 1.00 0.00 H -HETATM 105 H2S MY A 3 -0.545 5.754 -2.033 1.00 0.00 H +HETATM 1 H12T LAL A 1 4.320 1.817 6.384 1.00 0.00 H +HETATM 2 C112 LAL A 1 3.802 0.938 6.161 1.00 0.00 C +HETATM 3 H12R LAL A 1 3.201 0.565 7.009 1.00 0.00 H +HETATM 4 H12S LAL A 1 4.433 0.147 5.742 1.00 0.00 H +HETATM 5 C111 LAL A 1 2.656 1.477 5.206 1.00 0.00 C +HETATM 6 H11R LAL A 1 3.072 1.921 4.318 1.00 0.00 H +HETATM 7 H11S LAL A 1 2.063 2.274 5.710 1.00 0.00 H +HETATM 8 C110 LAL A 1 1.769 0.346 4.812 1.00 0.00 C +HETATM 9 H10R LAL A 1 1.317 0.083 5.757 1.00 0.00 H +HETATM 10 H10S LAL A 1 2.468 -0.470 4.546 1.00 0.00 H +HETATM 11 C19 LAL A 1 0.772 0.725 3.765 1.00 0.00 C +HETATM 12 H9R LAL A 1 1.405 1.079 3.026 1.00 0.00 H +HETATM 13 H9S LAL A 1 0.170 1.554 4.186 1.00 0.00 H +HETATM 14 C18 LAL A 1 -0.145 -0.324 3.138 1.00 0.00 C +HETATM 15 H8R LAL A 1 -0.877 -0.604 3.837 1.00 0.00 H +HETATM 16 H8S LAL A 1 0.444 -1.216 2.840 1.00 0.00 H +HETATM 17 C17 LAL A 1 -0.833 0.305 1.935 1.00 0.00 C +HETATM 18 H7R LAL A 1 0.006 0.850 1.421 1.00 0.00 H +HETATM 19 H7S LAL A 1 -1.636 1.022 2.334 1.00 0.00 H +HETATM 20 C16 LAL A 1 -1.556 -0.709 0.910 1.00 0.00 C +HETATM 21 H6R LAL A 1 -2.414 -1.137 1.383 1.00 0.00 H +HETATM 22 H6S LAL A 1 -0.912 -1.524 0.725 1.00 0.00 H +HETATM 23 C15 LAL A 1 -1.885 -0.144 -0.518 1.00 0.00 C +HETATM 24 H5R LAL A 1 -2.651 0.638 -0.401 1.00 0.00 H +HETATM 25 H5S LAL A 1 -2.221 -0.991 -1.032 1.00 0.00 H +HETATM 26 C14 LAL A 1 -0.619 0.382 -1.219 1.00 0.00 C +HETATM 27 H4R LAL A 1 0.084 -0.419 -1.217 1.00 0.00 H +HETATM 28 H4S LAL A 1 -0.046 1.087 -0.735 1.00 0.00 H +HETATM 29 C13 LAL A 1 -0.855 0.837 -2.706 1.00 0.00 C +HETATM 30 H3R LAL A 1 -1.553 0.138 -3.226 1.00 0.00 H +HETATM 31 H3S LAL A 1 0.132 0.742 -3.167 1.00 0.00 H +HETATM 32 C12 LAL A 1 -1.422 2.222 -2.909 1.00 0.00 C +HETATM 33 H2R LAL A 1 -1.332 2.546 -3.918 1.00 0.00 H +HETATM 34 H2S LAL A 1 -0.930 3.015 -2.385 1.00 0.00 H +HETATM 35 C11 PGR A 2 -2.867 2.341 -2.612 1.00 0.00 C +HETATM 36 O12 PGR A 2 -3.763 1.927 -3.390 1.00 0.00 O +HETATM 37 O11 PGR A 2 -3.101 2.932 -1.405 1.00 0.00 O +HETATM 38 C1 PGR A 2 -4.503 2.901 -1.094 1.00 0.00 C +HETATM 39 HR PGR A 2 -4.940 1.964 -1.398 1.00 0.00 H +HETATM 40 HS PGR A 2 -4.975 3.805 -1.482 1.00 0.00 H +HETATM 41 C2 PGR A 2 -4.681 2.854 0.467 1.00 0.00 C +HETATM 42 HX PGR A 2 -4.199 1.954 0.936 1.00 0.00 H +HETATM 43 C3 PGR A 2 -6.228 2.950 0.772 1.00 0.00 C +HETATM 44 HA PGR A 2 -6.658 3.867 0.351 1.00 0.00 H +HETATM 45 HB PGR A 2 -6.320 3.033 1.850 1.00 0.00 H +HETATM 46 O31 PGR A 2 -7.066 1.845 0.269 1.00 0.00 O +HETATM 47 P31 PGR A 2 -6.816 0.389 0.885 1.00 0.00 P +HETATM 48 O32 PGR A 2 -5.410 -0.116 0.141 1.00 0.00 O +HETATM 49 C31 PGR A 2 -5.439 -0.573 -1.214 1.00 0.00 C +HETATM 50 H1A PGR A 2 -4.736 0.002 -1.900 1.00 0.00 H +HETATM 51 H1B PGR A 2 -6.479 -0.424 -1.631 1.00 0.00 H +HETATM 52 C32 PGR A 2 -5.091 -2.035 -1.225 1.00 0.00 C +HETATM 53 H2A PGR A 2 -4.260 -2.148 -0.585 1.00 0.00 H +HETATM 54 O35 PGR A 2 -4.730 -2.363 -2.556 1.00 0.00 O +HETATM 55 HO5A PGR A 2 -4.957 -3.322 -2.550 1.00 0.00 H +HETATM 56 C33 PGR A 2 -6.247 -2.936 -0.697 1.00 0.00 C +HETATM 57 H3A PGR A 2 -6.389 -2.812 0.384 1.00 0.00 H +HETATM 58 H3B PGR A 2 -7.142 -2.809 -1.271 1.00 0.00 H +HETATM 59 O33 PGR A 2 -7.895 -0.544 0.484 1.00 0.00 O +HETATM 60 O34 PGR A 2 -6.517 0.529 2.269 1.00 0.00 O +HETATM 61 O21 PGR A 2 -4.031 4.038 1.102 1.00 0.00 O +HETATM 62 C21 PGR A 2 -2.768 3.836 1.507 1.00 0.00 C +HETATM 63 O22 PGR A 2 -1.957 2.957 1.146 1.00 0.00 O +HETATM 64 O36 PGR A 2 -5.889 -4.332 -0.959 1.00 0.00 O +HETATM 65 HO6A PGR A 2 -6.610 -4.856 -0.547 1.00 0.00 H +HETATM 66 H14T MY A 3 -2.876 -5.243 2.139 1.00 0.00 H +HETATM 67 C114 MY A 3 -3.965 -5.136 2.145 1.00 0.00 C +HETATM 68 H14R MY A 3 -4.342 -5.750 2.938 1.00 0.00 H +HETATM 69 H14S MY A 3 -4.114 -5.697 1.254 1.00 0.00 H +HETATM 70 C113 MY A 3 -4.524 -3.719 2.133 1.00 0.00 C +HETATM 71 H13R MY A 3 -5.632 -3.709 2.117 1.00 0.00 H +HETATM 72 H13S MY A 3 -4.187 -3.152 1.274 1.00 0.00 H +HETATM 73 C112 MY A 3 -3.999 -2.998 3.327 1.00 0.00 C +HETATM 74 H12R MY A 3 -2.914 -2.923 3.096 1.00 0.00 H +HETATM 75 H12S MY A 3 -4.240 -3.675 4.147 1.00 0.00 H +HETATM 76 C111 MY A 3 -4.563 -1.611 3.435 1.00 0.00 C +HETATM 77 H11R MY A 3 -5.612 -1.774 3.515 1.00 0.00 H +HETATM 78 H11S MY A 3 -4.432 -0.958 2.534 1.00 0.00 H +HETATM 79 C110 MY A 3 -3.970 -0.832 4.612 1.00 0.00 C +HETATM 80 H10R MY A 3 -2.898 -0.900 4.493 1.00 0.00 H +HETATM 81 H10S MY A 3 -4.352 -1.316 5.532 1.00 0.00 H +HETATM 82 C19 MY A 3 -4.257 0.630 4.578 1.00 0.00 C +HETATM 83 H9R MY A 3 -5.362 0.816 4.646 1.00 0.00 H +HETATM 84 H9S MY A 3 -3.881 1.081 3.714 1.00 0.00 H +HETATM 85 C18 MY A 3 -3.728 1.355 5.801 1.00 0.00 C +HETATM 86 H8R MY A 3 -4.344 1.104 6.672 1.00 0.00 H +HETATM 87 H8S MY A 3 -4.019 2.391 5.568 1.00 0.00 H +HETATM 88 C17 MY A 3 -2.203 1.116 6.105 1.00 0.00 C +HETATM 89 H7R MY A 3 -1.727 0.685 5.235 1.00 0.00 H +HETATM 90 H7S MY A 3 -2.155 0.386 6.834 1.00 0.00 H +HETATM 91 C16 MY A 3 -1.575 2.426 6.679 1.00 0.00 C +HETATM 92 H6R MY A 3 -0.756 2.308 7.332 1.00 0.00 H +HETATM 93 H6S MY A 3 -2.270 2.961 7.318 1.00 0.00 H +HETATM 94 C15 MY A 3 -1.055 3.478 5.656 1.00 0.00 C +HETATM 95 H5R MY A 3 -0.012 3.353 5.208 1.00 0.00 H +HETATM 96 H5S MY A 3 -0.920 4.416 6.258 1.00 0.00 H +HETATM 97 C14 MY A 3 -1.918 3.738 4.457 1.00 0.00 C +HETATM 98 H4R MY A 3 -2.840 4.114 4.861 1.00 0.00 H +HETATM 99 H4S MY A 3 -2.134 2.797 3.986 1.00 0.00 H +HETATM 100 C13 MY A 3 -1.387 4.804 3.506 1.00 0.00 C +HETATM 101 H3R MY A 3 -0.442 4.582 3.068 1.00 0.00 H +HETATM 102 H3S MY A 3 -1.241 5.797 4.008 1.00 0.00 H +HETATM 103 C12 MY A 3 -2.376 5.057 2.332 1.00 0.00 C +HETATM 104 H2R MY A 3 -3.302 5.473 2.841 1.00 0.00 H +HETATM 105 H2S MY A 3 -2.013 5.911 1.708 1.00 0.00 H TER 106 MY A 3 -HETATM 107 C116 PA B 1 -6.843 -4.067 1.715 1.00 0.00 C -HETATM 108 H16R PA B 1 -6.887 -3.666 2.710 1.00 0.00 H -HETATM 109 H16S PA B 1 -7.905 -4.096 1.441 1.00 0.00 H -HETATM 110 H16T PA B 1 -6.285 -3.345 1.044 1.00 0.00 H -HETATM 111 C115 PA B 1 -6.231 -5.510 1.749 1.00 0.00 C -HETATM 112 H15R PA B 1 -5.926 -5.850 0.805 1.00 0.00 H -HETATM 113 H15S PA B 1 -6.971 -6.184 2.148 1.00 0.00 H -HETATM 114 C114 PA B 1 -4.977 -5.496 2.693 1.00 0.00 C -HETATM 115 H14R PA B 1 -5.333 -5.299 3.745 1.00 0.00 H -HETATM 116 H14S PA B 1 -4.277 -4.674 2.493 1.00 0.00 H -HETATM 117 C113 PA B 1 -4.287 -6.835 2.649 1.00 0.00 C -HETATM 118 H13R PA B 1 -3.930 -6.891 1.657 1.00 0.00 H -HETATM 119 H13S PA B 1 -5.061 -7.555 2.893 1.00 0.00 H -HETATM 120 C112 PA B 1 -3.080 -7.104 3.643 1.00 0.00 C -HETATM 121 H12R PA B 1 -2.927 -8.194 3.709 1.00 0.00 H -HETATM 122 H12S PA B 1 -3.251 -6.658 4.635 1.00 0.00 H -HETATM 123 C111 PA B 1 -1.746 -6.420 3.147 1.00 0.00 C -HETATM 124 H11R PA B 1 -1.803 -5.309 2.980 1.00 0.00 H -HETATM 125 H11S PA B 1 -1.469 -6.834 2.208 1.00 0.00 H -HETATM 126 C110 PA B 1 -0.515 -6.656 4.071 1.00 0.00 C -HETATM 127 H10R PA B 1 -0.237 -7.708 3.969 1.00 0.00 H -HETATM 128 H10S PA B 1 -0.851 -6.487 5.140 1.00 0.00 H -HETATM 129 C19 PA B 1 0.647 -5.726 3.867 1.00 0.00 C -HETATM 130 H9R PA B 1 1.321 -5.844 4.677 1.00 0.00 H -HETATM 131 H9S PA B 1 0.224 -4.679 3.901 1.00 0.00 H -HETATM 132 C18 PA B 1 1.341 -6.040 2.522 1.00 0.00 C -HETATM 133 H8R PA B 1 0.644 -5.606 1.833 1.00 0.00 H -HETATM 134 H8S PA B 1 1.501 -7.109 2.352 1.00 0.00 H -HETATM 135 C17 PA B 1 2.692 -5.277 2.349 1.00 0.00 C -HETATM 136 H7R PA B 1 3.448 -5.898 2.795 1.00 0.00 H -HETATM 137 H7S PA B 1 2.660 -4.366 2.871 1.00 0.00 H -HETATM 138 C16 PA B 1 3.157 -4.942 0.899 1.00 0.00 C -HETATM 139 H6R PA B 1 4.132 -4.397 0.926 1.00 0.00 H -HETATM 140 H6S PA B 1 2.486 -4.286 0.492 1.00 0.00 H -HETATM 141 C15 PA B 1 3.019 -6.173 0.031 1.00 0.00 C -HETATM 142 H5R PA B 1 2.012 -6.541 0.168 1.00 0.00 H -HETATM 143 H5S PA B 1 3.776 -6.967 0.224 1.00 0.00 H -HETATM 144 C14 PA B 1 3.177 -5.797 -1.470 1.00 0.00 C -HETATM 145 H4R PA B 1 3.318 -6.640 -2.058 1.00 0.00 H -HETATM 146 H4S PA B 1 4.065 -5.257 -1.569 1.00 0.00 H -HETATM 147 C13 PA B 1 2.046 -5.007 -2.027 1.00 0.00 C -HETATM 148 H3R PA B 1 1.180 -5.627 -2.204 1.00 0.00 H -HETATM 149 H3S PA B 1 1.704 -4.338 -1.313 1.00 0.00 H -HETATM 150 C12 PA B 1 2.407 -4.369 -3.336 1.00 0.00 C -HETATM 151 H2R PA B 1 3.188 -3.669 -3.120 1.00 0.00 H -HETATM 152 H2S PA B 1 2.818 -5.114 -4.016 1.00 0.00 H -HETATM 153 C11 PGS B 2 1.150 -3.756 -3.939 1.00 0.00 C -HETATM 154 O12 PGS B 2 0.463 -3.076 -3.178 1.00 0.00 O -HETATM 155 O11 PGS B 2 0.918 -4.241 -5.171 1.00 0.00 O -HETATM 156 C1 PGS B 2 -0.094 -3.435 -5.811 1.00 0.00 C -HETATM 157 HR PGS B 2 -1.029 -3.471 -5.188 1.00 0.00 H -HETATM 158 HS PGS B 2 -0.382 -3.957 -6.756 1.00 0.00 H -HETATM 159 C2 PGS B 2 0.414 -1.999 -6.184 1.00 0.00 C -HETATM 160 HX PGS B 2 0.262 -1.539 -5.221 1.00 0.00 H -HETATM 161 C3 PGS B 2 1.873 -1.909 -6.698 1.00 0.00 C -HETATM 162 HA PGS B 2 2.032 -1.022 -7.326 1.00 0.00 H -HETATM 163 HB PGS B 2 2.053 -2.786 -7.277 1.00 0.00 H -HETATM 164 O31 PGS B 2 2.856 -1.825 -5.596 1.00 0.00 O -HETATM 165 P31 PGS B 2 3.214 -0.407 -4.896 1.00 0.00 P -HETATM 166 O32 PGS B 2 2.014 -0.138 -3.819 1.00 0.00 O -HETATM 167 C31 PGS B 2 2.214 0.146 -2.371 1.00 0.00 C -HETATM 168 H1A PGS B 2 1.240 0.528 -1.950 1.00 0.00 H -HETATM 169 H1B PGS B 2 3.064 0.847 -2.344 1.00 0.00 H -HETATM 170 C32 PGS B 2 2.652 -1.100 -1.575 1.00 0.00 C -HETATM 171 H2A PGS B 2 2.261 -2.017 -2.142 1.00 0.00 H -HETATM 172 O35 PGS B 2 4.078 -1.158 -1.456 1.00 0.00 O -HETATM 173 HO5A PGS B 2 4.447 -0.982 -2.390 1.00 0.00 H -HETATM 174 C33 PGS B 2 2.048 -1.208 -0.191 1.00 0.00 C -HETATM 175 H3A PGS B 2 1.918 -0.253 0.300 1.00 0.00 H -HETATM 176 H3B PGS B 2 1.071 -1.669 -0.167 1.00 0.00 H -HETATM 177 O33 PGS B 2 3.141 0.679 -5.880 1.00 0.00 O -HETATM 178 O34 PGS B 2 4.448 -0.618 -4.125 1.00 0.00 O -HETATM 179 O21 PGS B 2 -0.504 -1.458 -7.224 1.00 0.00 O -HETATM 180 C21 PGS B 2 -0.686 -0.105 -7.356 1.00 0.00 C -HETATM 181 O22 PGS B 2 -0.986 0.297 -8.393 1.00 0.00 O -HETATM 182 O36 PGS B 2 2.964 -1.838 0.774 1.00 0.00 O -HETATM 183 HO6A PGS B 2 3.876 -1.612 0.468 1.00 0.00 H +HETATM 107 C116 PA B 1 2.002 2.630 -4.706 1.00 0.00 C +HETATM 108 H16R PA B 1 2.240 2.375 -3.683 1.00 0.00 H +HETATM 109 H16S PA B 1 2.953 2.709 -5.267 1.00 0.00 H +HETATM 110 H16T PA B 1 1.308 1.880 -4.998 1.00 0.00 H +HETATM 111 C115 PA B 1 1.234 3.942 -4.725 1.00 0.00 C +HETATM 112 H15R PA B 1 1.913 4.748 -4.803 1.00 0.00 H +HETATM 113 H15S PA B 1 0.670 4.057 -3.807 1.00 0.00 H +HETATM 114 C114 PA B 1 0.226 4.142 -5.913 1.00 0.00 C +HETATM 115 H14R PA B 1 -0.427 3.352 -5.868 1.00 0.00 H +HETATM 116 H14S PA B 1 0.726 4.059 -6.881 1.00 0.00 H +HETATM 117 C113 PA B 1 -0.532 5.504 -5.849 1.00 0.00 C +HETATM 118 H13R PA B 1 -1.207 5.665 -6.696 1.00 0.00 H +HETATM 119 H13S PA B 1 0.221 6.306 -5.911 1.00 0.00 H +HETATM 120 C112 PA B 1 -1.272 5.627 -4.518 1.00 0.00 C +HETATM 121 H12R PA B 1 -0.536 5.807 -3.757 1.00 0.00 H +HETATM 122 H12S PA B 1 -1.712 4.658 -4.356 1.00 0.00 H +HETATM 123 C111 PA B 1 -2.406 6.691 -4.579 1.00 0.00 C +HETATM 124 H11R PA B 1 -3.007 6.389 -5.490 1.00 0.00 H +HETATM 125 H11S PA B 1 -2.094 7.733 -4.760 1.00 0.00 H +HETATM 126 C110 PA B 1 -3.306 6.556 -3.310 1.00 0.00 C +HETATM 127 H10R PA B 1 -3.743 5.601 -3.178 1.00 0.00 H +HETATM 128 H10S PA B 1 -4.069 7.309 -3.406 1.00 0.00 H +HETATM 129 C19 PA B 1 -2.597 7.147 -2.095 1.00 0.00 C +HETATM 130 H9R PA B 1 -3.348 7.572 -1.350 1.00 0.00 H +HETATM 131 H9S PA B 1 -1.834 7.888 -2.376 1.00 0.00 H +HETATM 132 C18 PA B 1 -1.924 6.041 -1.234 1.00 0.00 C +HETATM 133 H8R PA B 1 -1.874 5.138 -1.859 1.00 0.00 H +HETATM 134 H8S PA B 1 -2.486 5.902 -0.362 1.00 0.00 H +HETATM 135 C17 PA B 1 -0.467 6.402 -0.783 1.00 0.00 C +HETATM 136 H7R PA B 1 -0.414 7.019 0.094 1.00 0.00 H +HETATM 137 H7S PA B 1 0.200 6.928 -1.463 1.00 0.00 H +HETATM 138 C16 PA B 1 0.258 5.107 -0.447 1.00 0.00 C +HETATM 139 H6R PA B 1 0.564 4.655 -1.381 1.00 0.00 H +HETATM 140 H6S PA B 1 -0.447 4.388 0.025 1.00 0.00 H +HETATM 141 C15 PA B 1 1.448 5.063 0.499 1.00 0.00 C +HETATM 142 H5R PA B 1 1.139 5.565 1.426 1.00 0.00 H +HETATM 143 H5S PA B 1 2.353 5.648 0.175 1.00 0.00 H +HETATM 144 C14 PA B 1 1.870 3.655 1.058 1.00 0.00 C +HETATM 145 H4R PA B 1 0.977 3.078 1.397 1.00 0.00 H +HETATM 146 H4S PA B 1 2.518 3.792 1.978 1.00 0.00 H +HETATM 147 C13 PA B 1 2.570 2.856 -0.036 1.00 0.00 C +HETATM 148 H3R PA B 1 3.436 3.273 -0.460 1.00 0.00 H +HETATM 149 H3S PA B 1 1.883 2.984 -0.859 1.00 0.00 H +HETATM 150 C12 PA B 1 2.771 1.374 0.254 1.00 0.00 C +HETATM 151 H2R PA B 1 1.809 0.861 0.463 1.00 0.00 H +HETATM 152 H2S PA B 1 3.225 0.979 -0.614 1.00 0.00 H +HETATM 153 C11 PGS B 2 3.730 1.055 1.393 1.00 0.00 C +HETATM 154 O12 PGS B 2 4.387 1.893 1.984 1.00 0.00 O +HETATM 155 O11 PGS B 2 3.882 -0.190 1.761 1.00 0.00 O +HETATM 156 C1 PGS B 2 3.101 -1.294 1.276 1.00 0.00 C +HETATM 157 HR PGS B 2 2.161 -1.290 1.824 1.00 0.00 H +HETATM 158 HS PGS B 2 2.862 -1.155 0.182 1.00 0.00 H +HETATM 159 C2 PGS B 2 3.862 -2.657 1.496 1.00 0.00 C +HETATM 160 HX PGS B 2 4.597 -2.683 0.686 1.00 0.00 H +HETATM 161 C3 PGS B 2 4.474 -2.859 2.884 1.00 0.00 C +HETATM 162 HA PGS B 2 5.295 -2.147 3.104 1.00 0.00 H +HETATM 163 HB PGS B 2 3.722 -2.748 3.655 1.00 0.00 H +HETATM 164 O31 PGS B 2 4.950 -4.238 3.006 1.00 0.00 O +HETATM 165 P31 PGS B 2 6.107 -4.868 2.137 1.00 0.00 P +HETATM 166 O32 PGS B 2 5.096 -5.749 1.225 1.00 0.00 O +HETATM 167 C31 PGS B 2 5.426 -6.411 0.040 1.00 0.00 C +HETATM 168 H1A PGS B 2 6.520 -6.438 -0.174 1.00 0.00 H +HETATM 169 H1B PGS B 2 4.993 -7.460 0.164 1.00 0.00 H +HETATM 170 C32 PGS B 2 4.767 -5.816 -1.231 1.00 0.00 C +HETATM 171 H2A PGS B 2 5.056 -6.514 -2.051 1.00 0.00 H +HETATM 172 O35 PGS B 2 3.358 -5.767 -1.042 1.00 0.00 O +HETATM 173 HO5A PGS B 2 3.173 -5.331 -0.153 1.00 0.00 H +HETATM 174 C33 PGS B 2 5.223 -4.366 -1.639 1.00 0.00 C +HETATM 175 H3A PGS B 2 5.052 -4.154 -2.682 1.00 0.00 H +HETATM 176 H3B PGS B 2 4.655 -3.595 -1.061 1.00 0.00 H +HETATM 177 O33 PGS B 2 6.924 -5.664 2.996 1.00 0.00 O +HETATM 178 O34 PGS B 2 6.725 -3.856 1.275 1.00 0.00 O +HETATM 179 O21 PGS B 2 2.970 -3.741 1.178 1.00 0.00 O +HETATM 180 C21 PGS B 2 1.986 -3.987 2.045 1.00 0.00 C +HETATM 181 O22 PGS B 2 1.674 -3.337 3.061 1.00 0.00 O +HETATM 182 O36 PGS B 2 6.625 -4.150 -1.456 1.00 0.00 O +HETATM 183 HO6A PGS B 2 6.902 -4.046 -0.488 1.00 0.00 H TER 184 PGS B 2 -HETATM 185 C118 ST C 1 2.548 3.989 3.971 1.00 0.00 C -HETATM 186 H18R ST C 1 3.288 4.203 4.720 1.00 0.00 H -HETATM 187 H18S ST C 1 1.779 3.300 4.273 1.00 0.00 H -HETATM 188 H18T ST C 1 2.181 4.967 3.632 1.00 0.00 H -HETATM 189 C117 ST C 1 3.265 3.346 2.770 1.00 0.00 C -HETATM 190 H17R ST C 1 3.999 3.990 2.274 1.00 0.00 H -HETATM 191 H17S ST C 1 2.441 3.054 2.085 1.00 0.00 H -HETATM 192 C116 ST C 1 4.017 2.054 3.104 1.00 0.00 C -HETATM 193 H16R ST C 1 3.235 1.342 3.504 1.00 0.00 H -HETATM 194 H16S ST C 1 4.907 2.254 3.776 1.00 0.00 H -HETATM 195 C115 ST C 1 4.610 1.292 1.913 1.00 0.00 C -HETATM 196 H15R ST C 1 3.827 0.939 1.208 1.00 0.00 H -HETATM 197 H15S ST C 1 5.015 0.409 2.358 1.00 0.00 H -HETATM 198 C114 ST C 1 5.735 2.066 1.067 1.00 0.00 C -HETATM 199 H14R ST C 1 6.507 1.296 0.817 1.00 0.00 H -HETATM 200 H14S ST C 1 6.223 2.871 1.666 1.00 0.00 H -HETATM 201 C113 ST C 1 5.094 2.611 -0.237 1.00 0.00 C -HETATM 202 H13R ST C 1 4.465 3.529 -0.049 1.00 0.00 H -HETATM 203 H13S ST C 1 4.513 1.795 -0.666 1.00 0.00 H -HETATM 204 C112 ST C 1 6.225 3.035 -1.164 1.00 0.00 C -HETATM 205 H12R ST C 1 6.971 2.307 -1.294 1.00 0.00 H -HETATM 206 H12S ST C 1 6.669 3.883 -0.671 1.00 0.00 H -HETATM 207 C111 ST C 1 5.666 3.354 -2.554 1.00 0.00 C -HETATM 208 H11R ST C 1 5.125 2.535 -3.003 1.00 0.00 H -HETATM 209 H11S ST C 1 6.520 3.471 -3.220 1.00 0.00 H -HETATM 210 C110 ST C 1 4.803 4.657 -2.559 1.00 0.00 C -HETATM 211 H10R ST C 1 5.371 5.458 -2.096 1.00 0.00 H -HETATM 212 H10S ST C 1 3.881 4.469 -1.951 1.00 0.00 H -HETATM 213 C19 ST C 1 4.515 5.149 -4.002 1.00 0.00 C -HETATM 214 H9R ST C 1 5.483 5.123 -4.470 1.00 0.00 H -HETATM 215 H9S ST C 1 4.232 6.225 -4.057 1.00 0.00 H -HETATM 216 C18 ST C 1 3.644 4.321 -4.896 1.00 0.00 C -HETATM 217 H8R ST C 1 3.933 3.252 -4.844 1.00 0.00 H -HETATM 218 H8S ST C 1 3.724 4.739 -5.923 1.00 0.00 H -HETATM 219 C17 ST C 1 2.085 4.478 -4.575 1.00 0.00 C -HETATM 220 H7R ST C 1 1.988 5.349 -3.849 1.00 0.00 H -HETATM 221 H7S ST C 1 1.527 4.694 -5.502 1.00 0.00 H -HETATM 222 C16 ST C 1 1.532 3.179 -3.963 1.00 0.00 C -HETATM 223 H6R ST C 1 1.971 3.092 -2.963 1.00 0.00 H -HETATM 224 H6S ST C 1 1.965 2.378 -4.560 1.00 0.00 H -HETATM 225 C15 ST C 1 0.051 2.934 -3.754 1.00 0.00 C -HETATM 226 H5R ST C 1 -0.333 3.530 -2.937 1.00 0.00 H -HETATM 227 H5S ST C 1 -0.087 1.877 -3.464 1.00 0.00 H -HETATM 228 C14 ST C 1 -0.721 3.169 -5.082 1.00 0.00 C -HETATM 229 H4R ST C 1 -0.654 4.243 -5.316 1.00 0.00 H -HETATM 230 H4S ST C 1 -1.757 3.017 -4.834 1.00 0.00 H -HETATM 231 C13 ST C 1 -0.364 2.337 -6.307 1.00 0.00 C -HETATM 232 H3R ST C 1 0.707 2.430 -6.589 1.00 0.00 H -HETATM 233 H3S ST C 1 -0.952 2.679 -7.219 1.00 0.00 H -HETATM 234 C12 ST C 1 -0.684 0.811 -6.114 1.00 0.00 C -HETATM 235 H2R ST C 1 -1.645 0.682 -5.589 1.00 0.00 H -HETATM 236 H2S ST C 1 0.136 0.359 -5.474 1.00 0.00 H +HETATM 185 C118 ST C 1 7.186 -0.326 1.436 1.00 0.00 C +HETATM 186 H18R ST C 1 6.779 -1.163 0.831 1.00 0.00 H +HETATM 187 H18S ST C 1 6.348 0.023 2.042 1.00 0.00 H +HETATM 188 H18T ST C 1 7.924 -0.729 2.142 1.00 0.00 H +HETATM 189 C117 ST C 1 7.786 0.762 0.521 1.00 0.00 C +HETATM 190 H17R ST C 1 8.603 0.283 -0.131 1.00 0.00 H +HETATM 191 H17S ST C 1 8.277 1.505 1.175 1.00 0.00 H +HETATM 192 C116 ST C 1 6.882 1.525 -0.410 1.00 0.00 C +HETATM 193 H16R ST C 1 7.579 2.260 -0.825 1.00 0.00 H +HETATM 194 H16S ST C 1 6.193 2.148 0.189 1.00 0.00 H +HETATM 195 C115 ST C 1 6.259 0.505 -1.427 1.00 0.00 C +HETATM 196 H15R ST C 1 7.142 -0.027 -1.734 1.00 0.00 H +HETATM 197 H15S ST C 1 5.671 -0.228 -0.939 1.00 0.00 H +HETATM 198 C114 ST C 1 5.510 1.106 -2.610 1.00 0.00 C +HETATM 199 H14R ST C 1 6.177 1.802 -3.097 1.00 0.00 H +HETATM 200 H14S ST C 1 4.680 1.744 -2.213 1.00 0.00 H +HETATM 201 C113 ST C 1 5.135 0.034 -3.602 1.00 0.00 C +HETATM 202 H13R ST C 1 6.015 -0.441 -4.114 1.00 0.00 H +HETATM 203 H13S ST C 1 4.559 0.535 -4.402 1.00 0.00 H +HETATM 204 C112 ST C 1 4.093 -0.851 -2.966 1.00 0.00 C +HETATM 205 H12R ST C 1 3.329 -0.173 -2.523 1.00 0.00 H +HETATM 206 H12S ST C 1 4.620 -1.455 -2.226 1.00 0.00 H +HETATM 207 C111 ST C 1 3.575 -1.758 -4.136 1.00 0.00 C +HETATM 208 H11R ST C 1 4.405 -2.274 -4.605 1.00 0.00 H +HETATM 209 H11S ST C 1 3.114 -1.134 -4.940 1.00 0.00 H +HETATM 210 C110 ST C 1 2.588 -2.867 -3.733 1.00 0.00 C +HETATM 211 H10R ST C 1 3.033 -3.389 -2.897 1.00 0.00 H +HETATM 212 H10S ST C 1 2.283 -3.526 -4.521 1.00 0.00 H +HETATM 213 C19 ST C 1 1.320 -2.371 -3.155 1.00 0.00 C +HETATM 214 H9R ST C 1 0.772 -1.682 -3.773 1.00 0.00 H +HETATM 215 H9S ST C 1 1.497 -1.609 -2.284 1.00 0.00 H +HETATM 216 C18 ST C 1 0.460 -3.635 -2.830 1.00 0.00 C +HETATM 217 H8R ST C 1 1.063 -4.229 -2.110 1.00 0.00 H +HETATM 218 H8S ST C 1 0.221 -4.210 -3.771 1.00 0.00 H +HETATM 219 C17 ST C 1 -0.960 -3.176 -2.282 1.00 0.00 C +HETATM 220 H7R ST C 1 -1.517 -2.665 -3.083 1.00 0.00 H +HETATM 221 H7S ST C 1 -0.884 -2.438 -1.434 1.00 0.00 H +HETATM 222 C16 ST C 1 -1.788 -4.446 -1.869 1.00 0.00 C +HETATM 223 H6R ST C 1 -2.785 -4.105 -1.665 1.00 0.00 H +HETATM 224 H6S ST C 1 -1.779 -5.035 -2.775 1.00 0.00 H +HETATM 225 C15 ST C 1 -1.305 -5.206 -0.633 1.00 0.00 C +HETATM 226 H5R ST C 1 -2.069 -5.815 -0.258 1.00 0.00 H +HETATM 227 H5S ST C 1 -0.487 -5.794 -0.935 1.00 0.00 H +HETATM 228 C14 ST C 1 -0.927 -4.345 0.557 1.00 0.00 C +HETATM 229 H4R ST C 1 -1.818 -3.777 0.896 1.00 0.00 H +HETATM 230 H4S ST C 1 -0.222 -3.613 0.344 1.00 0.00 H +HETATM 231 C13 ST C 1 -0.334 -5.148 1.734 1.00 0.00 C +HETATM 232 H3R ST C 1 -0.682 -6.157 1.660 1.00 0.00 H +HETATM 233 H3S ST C 1 -0.718 -4.723 2.654 1.00 0.00 H +HETATM 234 C12 ST C 1 1.244 -5.282 1.715 1.00 0.00 C +HETATM 235 H2R ST C 1 1.497 -6.094 2.487 1.00 0.00 H +HETATM 236 H2S ST C 1 1.501 -5.722 0.727 1.00 0.00 H TER 237 ST C 1 ENDMDL CONECT 1 2 diff --git a/amber/test/cases/lipid.07/test.0.leap b/amber/test/cases/lipid.07/test.0.leap new file mode 100644 index 00000000..3e544ecd --- /dev/null +++ b/amber/test/cases/lipid.07/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { CHL } +chain_2 = sequence { AR PH- AR } +chain_3 = sequence { AR PC AR } +chain_4 = sequence { AR PE AR } +chain_5 = sequence { AR PGR AR } +chain_6 = sequence { AR PS AR } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.07/test.1.leap b/amber/test/cases/lipid.07/test.1.leap new file mode 100644 index 00000000..9bee43be --- /dev/null +++ b/amber/test/cases/lipid.07/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { CHL } +chain_2 = sequence { AR PH- AR } +chain_3 = sequence { AR PC AR } +chain_4 = sequence { AR PE AR } +chain_5 = sequence { AR PGR AR } +chain_6 = sequence { AR PS AR } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.07/test.json b/amber/test/cases/lipid.07/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.07/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.07/test.pdb b/amber/test/cases/lipid.07/test.pdb new file mode 100644 index 00000000..86fc2375 --- /dev/null +++ b/amber/test/cases/lipid.07/test.pdb @@ -0,0 +1,4380 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 CHL A 1 -6.953 -7.363 3.106 1.00 0.00 C +HETATM 2 X001 CHL A 1 -6.084 -6.763 2.769 1.00 0.00 H +HETATM 3 X002 CHL A 1 -7.101 -8.043 2.260 1.00 0.00 H +HETATM 4 X003 CHL A 1 -6.487 -8.227 4.287 1.00 0.00 C +HETATM 5 X004 CHL A 1 -7.260 -8.908 4.577 1.00 0.00 H +HETATM 6 X005 CHL A 1 -5.591 -8.778 3.951 1.00 0.00 H +HETATM 7 X006 CHL A 1 -6.180 -7.360 5.515 1.00 0.00 C +HETATM 8 X007 CHL A 1 -5.408 -6.675 5.288 1.00 0.00 H +HETATM 9 X008 CHL A 1 -7.468 -6.609 5.848 1.00 0.00 C +HETATM 10 X009 CHL A 1 -8.223 -7.325 6.228 1.00 0.00 H +HETATM 11 X010 CHL A 1 -7.264 -5.942 6.705 1.00 0.00 H +HETATM 12 X011 CHL A 1 -8.058 -5.787 4.704 1.00 0.00 C +HETATM 13 X012 CHL A 1 -8.392 -4.497 4.869 1.00 0.00 C +HETATM 14 X013 CHL A 1 -8.176 -4.039 5.848 1.00 0.00 H +HETATM 15 X014 CHL A 1 -8.904 -3.558 3.816 1.00 0.00 C +HETATM 16 X015 CHL A 1 -9.768 -2.967 4.134 1.00 0.00 H +HETATM 17 X016 CHL A 1 -8.055 -2.875 3.589 1.00 0.00 H +HETATM 18 X017 CHL A 1 -9.225 -4.301 2.470 1.00 0.00 C +HETATM 19 X018 CHL A 1 -10.223 -4.808 2.527 1.00 0.00 H +HETATM 20 X019 CHL A 1 -8.221 -5.439 2.187 1.00 0.00 C +HETATM 21 X020 CHL A 1 -7.186 -5.082 2.176 1.00 0.00 H +HETATM 22 X021 CHL A 1 -8.208 -6.508 3.349 1.00 0.00 C +HETATM 23 X022 CHL A 1 -8.452 -5.997 0.738 1.00 0.00 C +HETATM 24 X023 CHL A 1 -7.681 -6.727 0.507 1.00 0.00 H +HETATM 25 X024 CHL A 1 -9.412 -6.525 0.632 1.00 0.00 H +HETATM 26 X025 CHL A 1 -8.353 -4.882 -0.318 1.00 0.00 C +HETATM 27 X026 CHL A 1 -7.410 -4.292 -0.354 1.00 0.00 H +HETATM 28 X027 CHL A 1 -8.455 -5.379 -1.313 1.00 0.00 H +HETATM 29 X028 CHL A 1 -9.501 -3.868 -0.030 1.00 0.00 C +HETATM 30 X029 CHL A 1 -9.239 -3.265 1.364 1.00 0.00 C +HETATM 31 X030 CHL A 1 -8.234 -2.834 1.367 1.00 0.00 H +HETATM 32 X031 CHL A 1 -10.095 -2.012 1.501 1.00 0.00 C +HETATM 33 X032 CHL A 1 -11.074 -2.230 1.844 1.00 0.00 H +HETATM 34 X033 CHL A 1 -9.593 -1.284 2.182 1.00 0.00 H +HETATM 35 X034 CHL A 1 -10.154 -1.482 0.048 1.00 0.00 C +HETATM 36 X035 CHL A 1 -11.136 -1.332 -0.177 1.00 0.00 H +HETATM 37 X036 CHL A 1 -9.663 -0.545 -0.041 1.00 0.00 H +HETATM 38 X037 CHL A 1 -9.418 -2.533 -0.864 1.00 0.00 C +HETATM 39 X038 CHL A 1 -8.388 -2.255 -0.913 1.00 0.00 H +HETATM 40 X039 CHL A 1 -10.953 -4.384 -0.082 1.00 0.00 C +HETATM 41 X040 CHL A 1 -11.731 -3.641 0.165 1.00 0.00 H +HETATM 42 X041 CHL A 1 -11.113 -5.189 0.646 1.00 0.00 H +HETATM 43 X042 CHL A 1 -11.122 -4.748 -1.065 1.00 0.00 H +HETATM 44 X043 CHL A 1 -9.536 -7.322 3.412 1.00 0.00 C +HETATM 45 X044 CHL A 1 -9.513 -8.164 4.039 1.00 0.00 H +HETATM 46 X045 CHL A 1 -9.693 -7.727 2.421 1.00 0.00 H +HETATM 47 X046 CHL A 1 -10.386 -6.743 3.673 1.00 0.00 H +HETATM 48 X047 CHL A 1 -10.011 -2.451 -2.359 1.00 0.00 C +HETATM 49 X048 CHL A 1 -11.092 -2.489 -2.327 1.00 0.00 H +HETATM 50 X049 CHL A 1 -9.552 -3.610 -3.264 1.00 0.00 C +HETATM 51 X050 CHL A 1 -10.006 -3.551 -4.263 1.00 0.00 H +HETATM 52 X051 CHL A 1 -9.901 -4.539 -2.805 1.00 0.00 H +HETATM 53 X052 CHL A 1 -8.458 -3.581 -3.325 1.00 0.00 H +HETATM 54 X053 CHL A 1 -9.702 -1.053 -2.920 1.00 0.00 C +HETATM 55 X054 CHL A 1 -10.454 -0.323 -2.499 1.00 0.00 H +HETATM 56 X055 CHL A 1 -8.773 -0.754 -2.543 1.00 0.00 H +HETATM 57 X056 CHL A 1 -9.770 -0.903 -4.427 1.00 0.00 C +HETATM 58 X057 CHL A 1 -9.114 -1.633 -4.863 1.00 0.00 H +HETATM 59 X058 CHL A 1 -10.782 -1.101 -4.771 1.00 0.00 H +HETATM 60 X059 CHL A 1 -9.369 0.476 -4.912 1.00 0.00 C +HETATM 61 X060 CHL A 1 -8.292 0.503 -4.782 1.00 0.00 H +HETATM 62 X061 CHL A 1 -9.478 0.569 -5.951 1.00 0.00 H +HETATM 63 X062 CHL A 1 -10.012 1.721 -4.224 1.00 0.00 C +HETATM 64 X063 CHL A 1 -9.753 1.687 -3.173 1.00 0.00 H +HETATM 65 X064 CHL A 1 -11.511 1.685 -4.300 1.00 0.00 C +HETATM 66 X065 CHL A 1 -11.915 2.644 -3.916 1.00 0.00 H +HETATM 67 X066 CHL A 1 -11.974 0.942 -3.699 1.00 0.00 H +HETATM 68 X067 CHL A 1 -11.885 1.516 -5.319 1.00 0.00 H +HETATM 69 X068 CHL A 1 -9.484 3.022 -4.712 1.00 0.00 C +HETATM 70 X069 CHL A 1 -8.455 3.127 -4.531 1.00 0.00 H +HETATM 71 X070 CHL A 1 -9.954 3.883 -4.242 1.00 0.00 H +HETATM 72 X071 CHL A 1 -9.614 2.970 -5.764 1.00 0.00 H +HETATM 73 X072 CHL A 1 -5.725 -8.155 6.634 1.00 0.00 O +HETATM 74 X073 CHL A 1 -4.789 -7.983 6.883 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 X000 DAP B 1 -2.207 5.938 -6.487 1.00 0.00 C +HETATM 77 X001 DAP B 1 -1.557 6.285 -7.241 1.00 0.00 H +HETATM 78 X002 DAP B 1 -3.189 5.989 -6.874 1.00 0.00 H +HETATM 79 X003 DAP B 1 -1.851 4.600 -6.121 1.00 0.00 C +HETATM 80 X004 DAP B 1 -1.362 4.585 -5.131 1.00 0.00 H +HETATM 81 X005 DAP B 1 -2.186 3.490 -6.782 1.00 0.00 C +HETATM 82 X006 DAP B 1 -2.692 3.476 -7.689 1.00 0.00 H +HETATM 83 X007 DAP B 1 -1.813 2.122 -6.290 1.00 0.00 C +HETATM 84 X008 DAP B 1 -0.915 2.101 -5.723 1.00 0.00 H +HETATM 85 X009 DAP B 1 -1.541 1.538 -7.183 1.00 0.00 H +HETATM 86 X010 DAP B 1 -2.857 1.402 -5.522 1.00 0.00 C +HETATM 87 X011 DAP B 1 -3.149 0.506 -6.043 1.00 0.00 H +HETATM 88 X012 DAP B 1 -3.384 1.577 -4.354 1.00 0.00 C +HETATM 89 X013 DAP B 1 -4.060 0.831 -3.925 1.00 0.00 H +HETATM 90 X014 DAP B 1 -3.044 2.773 -3.488 1.00 0.00 C +HETATM 91 X015 DAP B 1 -1.980 3.044 -3.504 1.00 0.00 H +HETATM 92 X016 DAP B 1 -3.251 2.388 -2.451 1.00 0.00 H +HETATM 93 X017 DAP B 1 -4.014 3.881 -3.680 1.00 0.00 C +HETATM 94 X018 DAP B 1 -4.203 4.081 -4.733 1.00 0.00 H +HETATM 95 X019 DAP B 1 -4.739 4.672 -2.858 1.00 0.00 C +HETATM 96 X020 DAP B 1 -5.359 5.435 -3.357 1.00 0.00 H +HETATM 97 X021 DAP B 1 -4.722 4.755 -1.359 1.00 0.00 C +HETATM 98 X022 DAP B 1 -4.039 4.002 -1.019 1.00 0.00 H +HETATM 99 X023 DAP B 1 -5.740 4.544 -1.031 1.00 0.00 H +HETATM 100 X024 DAP B 1 -4.259 6.154 -1.003 1.00 0.00 C +HETATM 101 X025 DAP B 1 -3.218 6.327 -1.178 1.00 0.00 H +HETATM 102 X026 DAP B 1 -4.946 7.067 -0.345 1.00 0.00 C +HETATM 103 X027 DAP B 1 -4.381 7.909 0.056 1.00 0.00 H +HETATM 104 X028 DAP B 1 -6.294 6.877 0.239 1.00 0.00 C +HETATM 105 X029 DAP B 1 -6.880 6.105 -0.327 1.00 0.00 H +HETATM 106 X030 DAP B 1 -6.830 7.815 0.217 1.00 0.00 H +HETATM 107 X031 DAP B 1 -6.183 6.305 1.639 1.00 0.00 C +HETATM 108 X032 DAP B 1 -5.512 5.472 1.687 1.00 0.00 H +HETATM 109 X033 DAP B 1 -7.184 6.094 2.016 1.00 0.00 H +HETATM 110 X034 DAP B 1 -5.659 7.248 2.678 1.00 0.00 C +HETATM 111 X035 DAP B 1 -4.558 7.296 2.554 1.00 0.00 H +HETATM 112 X036 DAP B 1 -6.060 8.273 2.591 1.00 0.00 H +HETATM 113 X037 DAP B 1 -2.199 6.825 -5.281 1.00 0.00 C +HETATM 114 X038 DAP B 1 -2.933 6.400 -4.553 1.00 0.00 H +HETATM 115 X039 DAP B 1 -1.179 6.825 -4.837 1.00 0.00 H +HETATM 116 X040 DAP B 1 -2.584 8.294 -5.515 1.00 0.00 C +HETATM 117 X041 DAP B 1 -2.012 8.639 -6.401 1.00 0.00 H +HETATM 118 X042 DAP B 1 -3.676 8.333 -5.758 1.00 0.00 H +HETATM 119 X043 DAP B 1 -2.376 9.272 -4.366 1.00 0.00 C +HETATM 120 X044 DAP B 1 -1.337 9.436 -4.216 1.00 0.00 H +HETATM 121 X045 DAP B 1 -2.896 10.191 -4.593 1.00 0.00 H +HETATM 122 X046 DAP B 1 -2.972 8.801 -3.079 1.00 0.00 C +HETATM 123 X047 DAP B 1 -2.383 8.053 -2.609 1.00 0.00 H +HETATM 124 X048 DAP B 1 -4.043 8.438 -3.148 1.00 0.00 H +HETATM 125 X049 DAP B 1 -3.096 9.629 -2.349 1.00 0.00 H +HETATM 126 X050 DAP B 1 -6.015 6.799 4.065 1.00 0.00 C +HETATM 127 X051 DAP B 1 -6.828 7.311 4.863 1.00 0.00 O +HETATM 128 X052 DAP B 1 -5.440 5.590 4.216 1.00 0.00 O +HETATM 129 X053 DAP B 1 -5.857 4.626 5.263 1.00 0.00 C +HETATM 130 X054 DAP B 1 -5.714 5.116 6.227 1.00 0.00 H +HETATM 131 X055 DAP B 1 -5.247 3.651 5.266 1.00 0.00 H +HETATM 132 X056 DAP B 1 -7.284 4.236 5.029 1.00 0.00 C +HETATM 133 X057 DAP B 1 -7.877 5.065 5.419 1.00 0.00 H +HETATM 134 X058 DAP B 1 -7.595 2.942 5.820 1.00 0.00 C +HETATM 135 X059 DAP B 1 -8.548 2.469 5.539 1.00 0.00 H +HETATM 136 X060 DAP B 1 -7.633 3.275 6.851 1.00 0.00 H +HETATM 137 X061 DAP B 1 -6.684 1.879 5.721 1.00 0.00 O +HETATM 138 X062 DAP B 1 -5.709 1.368 6.908 1.00 0.00 P +HETATM 139 X063 DAP B 1 -6.544 0.688 7.986 1.00 0.00 O +HETATM 140 X064 DAP B 1 -6.361 -0.218 7.593 1.00 0.00 H +HETATM 141 X065 DAP B 1 -5.069 2.471 7.665 1.00 0.00 O +HETATM 142 X066 DAP B 1 -5.027 0.076 6.603 1.00 0.00 O +HETATM 143 X067 DAP B 1 -7.437 4.128 3.596 1.00 0.00 O +HETATM 144 X068 DAP B 1 -8.642 3.904 3.067 1.00 0.00 C +HETATM 145 X069 DAP B 1 -9.659 3.792 3.735 1.00 0.00 O +HETATM 146 X070 DAP B 1 -6.268 2.810 -6.461 1.00 0.00 C +HETATM 147 X071 DAP B 1 -7.295 2.514 -6.661 1.00 0.00 H +HETATM 148 X072 DAP B 1 -6.054 2.536 -5.445 1.00 0.00 H +HETATM 149 X073 DAP B 1 -5.419 1.919 -7.317 1.00 0.00 C +HETATM 150 X074 DAP B 1 -4.368 2.216 -7.259 1.00 0.00 H +HETATM 151 X075 DAP B 1 -5.685 0.848 -8.010 1.00 0.00 C +HETATM 152 X076 DAP B 1 -4.929 0.287 -8.483 1.00 0.00 H +HETATM 153 X077 DAP B 1 -6.956 0.118 -7.958 1.00 0.00 C +HETATM 154 X078 DAP B 1 -7.731 0.735 -7.523 1.00 0.00 H +HETATM 155 X079 DAP B 1 -7.304 0.028 -8.964 1.00 0.00 H +HETATM 156 X080 DAP B 1 -6.981 -1.243 -7.268 1.00 0.00 C +HETATM 157 X081 DAP B 1 -7.475 -2.063 -7.753 1.00 0.00 H +HETATM 158 X082 DAP B 1 -6.411 -1.572 -6.075 1.00 0.00 C +HETATM 159 X083 DAP B 1 -6.365 -2.575 -5.697 1.00 0.00 H +HETATM 160 X084 DAP B 1 -5.690 -0.639 -5.096 1.00 0.00 C +HETATM 161 X085 DAP B 1 -5.854 0.366 -5.377 1.00 0.00 H +HETATM 162 X086 DAP B 1 -4.647 -0.954 -5.021 1.00 0.00 H +HETATM 163 X087 DAP B 1 -6.224 -0.908 -3.727 1.00 0.00 C +HETATM 164 X088 DAP B 1 -6.429 -1.980 -3.667 1.00 0.00 H +HETATM 165 X089 DAP B 1 -6.402 -0.054 -2.676 1.00 0.00 C +HETATM 166 X090 DAP B 1 -6.711 -0.502 -1.726 1.00 0.00 H +HETATM 167 X091 DAP B 1 -6.124 1.425 -2.511 1.00 0.00 C +HETATM 168 X092 DAP B 1 -5.872 1.927 -3.484 1.00 0.00 H +HETATM 169 X093 DAP B 1 -5.245 1.633 -1.956 1.00 0.00 H +HETATM 170 X094 DAP B 1 -7.263 2.190 -1.831 1.00 0.00 C +HETATM 171 X095 DAP B 1 -7.500 3.202 -2.197 1.00 0.00 H +HETATM 172 X096 DAP B 1 -8.107 1.591 -0.980 1.00 0.00 C +HETATM 173 X097 DAP B 1 -7.910 0.533 -0.681 1.00 0.00 H +HETATM 174 X098 DAP B 1 -9.362 2.205 -0.380 1.00 0.00 C +HETATM 175 X099 DAP B 1 -9.659 3.115 -0.919 1.00 0.00 H +HETATM 176 X100 DAP B 1 -10.214 1.535 -0.468 1.00 0.00 H +HETATM 177 X101 DAP B 1 -9.265 2.463 1.142 1.00 0.00 C +HETATM 178 X102 DAP B 1 -8.633 1.737 1.660 1.00 0.00 H +HETATM 179 X103 DAP B 1 -10.211 2.312 1.596 1.00 0.00 H +HETATM 180 X104 DAP B 1 -8.644 3.802 1.553 1.00 0.00 C +HETATM 181 X105 DAP B 1 -7.651 3.855 1.153 1.00 0.00 H +HETATM 182 X106 DAP B 1 -9.307 4.631 1.195 1.00 0.00 H +HETATM 183 X107 DAP B 1 -5.997 4.294 -6.626 1.00 0.00 C +HETATM 184 X108 DAP B 1 -4.943 4.486 -6.502 1.00 0.00 H +HETATM 185 X109 DAP B 1 -6.183 4.581 -7.626 1.00 0.00 H +HETATM 186 X110 DAP B 1 -6.729 5.265 -5.711 1.00 0.00 C +HETATM 187 X111 DAP B 1 -7.742 5.499 -6.088 1.00 0.00 H +HETATM 188 X112 DAP B 1 -6.992 4.733 -4.822 1.00 0.00 H +HETATM 189 X113 DAP B 1 -5.962 6.526 -5.592 1.00 0.00 C +HETATM 190 X114 DAP B 1 -4.986 6.287 -5.217 1.00 0.00 H +HETATM 191 X115 DAP B 1 -5.834 6.933 -6.571 1.00 0.00 H +HETATM 192 X116 DAP B 1 -6.533 7.571 -4.685 1.00 0.00 C +HETATM 193 X117 DAP B 1 -6.658 7.160 -3.690 1.00 0.00 H +HETATM 194 X118 DAP B 1 -7.523 7.965 -4.979 1.00 0.00 H +HETATM 195 X119 DAP B 1 -5.793 8.390 -4.528 1.00 0.00 H +TER 196 DAP B 1 +HETATM 197 X000 DAP C 1 1.057 7.511 -1.478 1.00 0.00 C +HETATM 198 X001 DAP C 1 1.654 8.389 -1.772 1.00 0.00 H +HETATM 199 X002 DAP C 1 0.090 7.944 -1.684 1.00 0.00 H +HETATM 200 X003 DAP C 1 1.318 6.346 -2.356 1.00 0.00 C +HETATM 201 X004 DAP C 1 2.269 6.355 -2.777 1.00 0.00 H +HETATM 202 X005 DAP C 1 0.385 5.351 -2.683 1.00 0.00 C +HETATM 203 X006 DAP C 1 0.614 4.547 -3.344 1.00 0.00 H +HETATM 204 X007 DAP C 1 -0.991 5.319 -2.131 1.00 0.00 C +HETATM 205 X008 DAP C 1 -1.724 5.333 -2.915 1.00 0.00 H +HETATM 206 X009 DAP C 1 -1.109 6.200 -1.559 1.00 0.00 H +HETATM 207 X010 DAP C 1 -1.112 4.093 -1.290 1.00 0.00 C +HETATM 208 X011 DAP C 1 -1.029 3.130 -1.843 1.00 0.00 H +HETATM 209 X012 DAP C 1 -1.382 4.119 0.017 1.00 0.00 C +HETATM 210 X013 DAP C 1 -1.493 3.179 0.533 1.00 0.00 H +HETATM 211 X014 DAP C 1 -1.575 5.262 0.933 1.00 0.00 C +HETATM 212 X015 DAP C 1 -1.562 6.153 0.449 1.00 0.00 H +HETATM 213 X016 DAP C 1 -0.753 5.250 1.625 1.00 0.00 H +HETATM 214 X017 DAP C 1 -2.812 4.930 1.669 1.00 0.00 C +HETATM 215 X018 DAP C 1 -3.682 5.179 1.090 1.00 0.00 H +HETATM 216 X019 DAP C 1 -3.020 4.478 2.870 1.00 0.00 C +HETATM 217 X020 DAP C 1 -4.025 4.380 3.234 1.00 0.00 H +HETATM 218 X021 DAP C 1 -1.909 3.974 3.734 1.00 0.00 C +HETATM 219 X022 DAP C 1 -1.325 4.787 4.177 1.00 0.00 H +HETATM 220 X023 DAP C 1 -1.274 3.390 3.114 1.00 0.00 H +HETATM 221 X024 DAP C 1 -2.535 3.101 4.790 1.00 0.00 C +HETATM 222 X025 DAP C 1 -2.742 3.601 5.708 1.00 0.00 H +HETATM 223 X026 DAP C 1 -2.700 1.771 4.720 1.00 0.00 C +HETATM 224 X027 DAP C 1 -3.229 1.268 5.527 1.00 0.00 H +HETATM 225 X028 DAP C 1 -2.569 0.824 3.585 1.00 0.00 C +HETATM 226 X029 DAP C 1 -2.256 1.386 2.718 1.00 0.00 H +HETATM 227 X030 DAP C 1 -3.625 0.508 3.441 1.00 0.00 H +HETATM 228 X031 DAP C 1 -1.811 -0.450 3.785 1.00 0.00 C +HETATM 229 X032 DAP C 1 -0.707 -0.353 3.691 1.00 0.00 H +HETATM 230 X033 DAP C 1 -1.988 -1.039 2.912 1.00 0.00 H +HETATM 231 X034 DAP C 1 -2.008 -1.170 5.074 1.00 0.00 C +HETATM 232 X035 DAP C 1 -1.339 -0.844 5.817 1.00 0.00 H +HETATM 233 X036 DAP C 1 -3.007 -0.909 5.464 1.00 0.00 H +HETATM 234 X037 DAP C 1 1.358 7.165 0.011 1.00 0.00 C +HETATM 235 X038 DAP C 1 1.169 6.122 0.196 1.00 0.00 H +HETATM 236 X039 DAP C 1 2.415 7.342 0.203 1.00 0.00 H +HETATM 237 X040 DAP C 1 0.594 8.006 1.035 1.00 0.00 C +HETATM 238 X041 DAP C 1 0.562 9.018 0.611 1.00 0.00 H +HETATM 239 X042 DAP C 1 -0.426 7.689 1.068 1.00 0.00 H +HETATM 240 X043 DAP C 1 1.152 7.947 2.420 1.00 0.00 C +HETATM 241 X044 DAP C 1 2.072 8.505 2.439 1.00 0.00 H +HETATM 242 X045 DAP C 1 0.478 8.563 3.052 1.00 0.00 H +HETATM 243 X046 DAP C 1 1.285 6.592 2.984 1.00 0.00 C +HETATM 244 X047 DAP C 1 1.727 6.562 3.971 1.00 0.00 H +HETATM 245 X048 DAP C 1 1.853 5.914 2.317 1.00 0.00 H +HETATM 246 X049 DAP C 1 0.283 6.228 3.119 1.00 0.00 H +HETATM 247 X050 DAP C 1 -1.996 -2.662 4.887 1.00 0.00 C +HETATM 248 X051 DAP C 1 -2.016 -3.154 3.797 1.00 0.00 O +HETATM 249 X052 DAP C 1 -1.985 -3.373 6.026 1.00 0.00 O +HETATM 250 X053 DAP C 1 -2.712 -4.623 6.060 1.00 0.00 C +HETATM 251 X054 DAP C 1 -2.277 -5.322 6.740 1.00 0.00 H +HETATM 252 X055 DAP C 1 -2.915 -5.065 5.097 1.00 0.00 H +HETATM 253 X056 DAP C 1 -4.088 -4.338 6.681 1.00 0.00 C +HETATM 254 X057 DAP C 1 -4.750 -5.181 6.635 1.00 0.00 H +HETATM 255 X058 DAP C 1 -4.005 -3.882 8.152 1.00 0.00 C +HETATM 256 X059 DAP C 1 -4.353 -4.625 8.776 1.00 0.00 H +HETATM 257 X060 DAP C 1 -4.663 -3.022 8.269 1.00 0.00 H +HETATM 258 X061 DAP C 1 -2.707 -3.568 8.669 1.00 0.00 O +HETATM 259 X062 DAP C 1 -2.570 -3.058 10.228 1.00 0.00 P +HETATM 260 X063 DAP C 1 -2.418 -1.526 10.112 1.00 0.00 O +HETATM 261 X064 DAP C 1 -3.476 -0.815 9.549 1.00 0.00 C +HETATM 262 X065 DAP C 1 -4.447 -0.999 10.032 1.00 0.00 H +HETATM 263 X066 DAP C 1 -3.540 -0.957 8.481 1.00 0.00 H +HETATM 264 X067 DAP C 1 -3.306 0.715 9.819 1.00 0.00 C +HETATM 265 X068 DAP C 1 -3.236 0.839 10.850 1.00 0.00 H +HETATM 266 X069 DAP C 1 -4.156 1.177 9.371 1.00 0.00 H +HETATM 267 X070 DAP C 1 -2.133 1.380 9.211 1.00 0.00 N +HETATM 268 X071 DAP C 1 -0.817 1.009 9.766 1.00 0.00 C +HETATM 269 X072 DAP C 1 -0.897 -0.043 9.790 1.00 0.00 H +HETATM 270 X073 DAP C 1 -0.584 1.425 10.760 1.00 0.00 H +HETATM 271 X074 DAP C 1 -0.068 1.273 9.036 1.00 0.00 H +HETATM 272 X075 DAP C 1 -2.219 1.169 7.762 1.00 0.00 C +HETATM 273 X076 DAP C 1 -1.517 1.831 7.291 1.00 0.00 H +HETATM 274 X077 DAP C 1 -3.273 1.373 7.490 1.00 0.00 H +HETATM 275 X078 DAP C 1 -2.021 0.148 7.551 1.00 0.00 H +HETATM 276 X079 DAP C 1 -2.349 2.812 9.208 1.00 0.00 C +HETATM 277 X080 DAP C 1 -3.246 3.011 8.661 1.00 0.00 H +HETATM 278 X081 DAP C 1 -1.508 3.222 8.730 1.00 0.00 H +HETATM 279 X082 DAP C 1 -2.412 3.176 10.278 1.00 0.00 H +HETATM 280 X083 DAP C 1 -1.309 -3.554 10.671 1.00 0.00 O +HETATM 281 X084 DAP C 1 -3.831 -3.287 10.961 1.00 0.00 O +HETATM 282 X085 DAP C 1 -4.675 -3.224 5.939 1.00 0.00 O +HETATM 283 X086 DAP C 1 -4.990 -3.368 4.640 1.00 0.00 C +HETATM 284 X087 DAP C 1 -5.040 -4.460 4.095 1.00 0.00 O +HETATM 285 X088 DAP C 1 -2.746 -0.415 -0.086 1.00 0.00 C +HETATM 286 X089 DAP C 1 -2.533 -1.313 0.360 1.00 0.00 H +HETATM 287 X090 DAP C 1 -1.945 0.208 0.188 1.00 0.00 H +HETATM 288 X091 DAP C 1 -3.020 -0.339 -1.519 1.00 0.00 C +HETATM 289 X092 DAP C 1 -2.962 0.623 -1.908 1.00 0.00 H +HETATM 290 X093 DAP C 1 -3.333 -1.374 -2.291 1.00 0.00 C +HETATM 291 X094 DAP C 1 -3.481 -1.135 -3.329 1.00 0.00 H +HETATM 292 X095 DAP C 1 -3.480 -2.791 -1.905 1.00 0.00 C +HETATM 293 X096 DAP C 1 -3.024 -2.855 -0.927 1.00 0.00 H +HETATM 294 X097 DAP C 1 -2.924 -3.310 -2.703 1.00 0.00 H +HETATM 295 X098 DAP C 1 -4.909 -3.138 -1.838 1.00 0.00 C +HETATM 296 X099 DAP C 1 -5.526 -2.244 -1.920 1.00 0.00 H +HETATM 297 X100 DAP C 1 -5.451 -4.395 -1.903 1.00 0.00 C +HETATM 298 X101 DAP C 1 -6.540 -4.466 -2.053 1.00 0.00 H +HETATM 299 X102 DAP C 1 -4.606 -5.643 -1.748 1.00 0.00 C +HETATM 300 X103 DAP C 1 -3.693 -5.262 -1.266 1.00 0.00 H +HETATM 301 X104 DAP C 1 -4.223 -6.058 -2.657 1.00 0.00 H +HETATM 302 X105 DAP C 1 -5.229 -6.688 -0.850 1.00 0.00 C +HETATM 303 X106 DAP C 1 -6.139 -7.099 -1.240 1.00 0.00 H +HETATM 304 X107 DAP C 1 -4.767 -7.051 0.330 1.00 0.00 C +HETATM 305 X108 DAP C 1 -5.306 -7.826 0.868 1.00 0.00 H +HETATM 306 X109 DAP C 1 -3.454 -6.515 0.980 1.00 0.00 C +HETATM 307 X110 DAP C 1 -2.591 -6.725 0.340 1.00 0.00 H +HETATM 308 X111 DAP C 1 -3.261 -7.067 1.865 1.00 0.00 H +HETATM 309 X112 DAP C 1 -3.473 -5.075 1.347 1.00 0.00 C +HETATM 310 X113 DAP C 1 -2.509 -4.733 1.693 1.00 0.00 H +HETATM 311 X114 DAP C 1 -4.489 -4.220 1.221 1.00 0.00 C +HETATM 312 X115 DAP C 1 -5.424 -4.602 0.798 1.00 0.00 H +HETATM 313 X116 DAP C 1 -4.441 -2.823 1.602 1.00 0.00 C +HETATM 314 X117 DAP C 1 -3.581 -2.554 2.102 1.00 0.00 H +HETATM 315 X118 DAP C 1 -4.434 -2.278 0.689 1.00 0.00 H +HETATM 316 X119 DAP C 1 -5.688 -2.390 2.439 1.00 0.00 C +HETATM 317 X120 DAP C 1 -6.386 -3.204 2.334 1.00 0.00 H +HETATM 318 X121 DAP C 1 -6.164 -1.561 1.883 1.00 0.00 H +HETATM 319 X122 DAP C 1 -5.383 -2.102 3.968 1.00 0.00 C +HETATM 320 X123 DAP C 1 -4.651 -1.319 4.148 1.00 0.00 H +HETATM 321 X124 DAP C 1 -6.330 -1.744 4.341 1.00 0.00 H +HETATM 322 X125 DAP C 1 -4.016 0.207 0.582 1.00 0.00 C +HETATM 323 X126 DAP C 1 -4.853 -0.266 0.103 1.00 0.00 H +HETATM 324 X127 DAP C 1 -4.065 -0.082 1.632 1.00 0.00 H +HETATM 325 X128 DAP C 1 -4.160 1.652 0.535 1.00 0.00 C +HETATM 326 X129 DAP C 1 -4.016 2.054 -0.493 1.00 0.00 H +HETATM 327 X130 DAP C 1 -3.351 2.166 1.098 1.00 0.00 H +HETATM 328 X131 DAP C 1 -5.489 2.140 1.152 1.00 0.00 C +HETATM 329 X132 DAP C 1 -5.730 3.205 1.023 1.00 0.00 H +HETATM 330 X133 DAP C 1 -6.390 1.694 0.710 1.00 0.00 H +HETATM 331 X134 DAP C 1 -5.879 1.761 2.562 1.00 0.00 C +HETATM 332 X135 DAP C 1 -5.337 2.323 3.339 1.00 0.00 H +HETATM 333 X136 DAP C 1 -5.657 0.716 2.763 1.00 0.00 H +HETATM 334 X137 DAP C 1 -6.931 1.947 2.707 1.00 0.00 H +TER 335 DAP C 1 +HETATM 336 X000 DAP D 1 -0.705 -0.329 -3.862 1.00 0.00 C +HETATM 337 X001 DAP D 1 -0.067 0.362 -4.371 1.00 0.00 H +HETATM 338 X002 DAP D 1 -1.637 0.138 -3.573 1.00 0.00 H +HETATM 339 X003 DAP D 1 -0.909 -1.505 -4.701 1.00 0.00 C +HETATM 340 X004 DAP D 1 -1.116 -2.470 -4.203 1.00 0.00 H +HETATM 341 X005 DAP D 1 -0.826 -1.380 -5.997 1.00 0.00 C +HETATM 342 X006 DAP D 1 -0.611 -0.395 -6.406 1.00 0.00 H +HETATM 343 X007 DAP D 1 -1.135 -2.446 -6.983 1.00 0.00 C +HETATM 344 X008 DAP D 1 -0.250 -2.639 -7.576 1.00 0.00 H +HETATM 345 X009 DAP D 1 -1.955 -2.095 -7.627 1.00 0.00 H +HETATM 346 X010 DAP D 1 -1.607 -3.745 -6.349 1.00 0.00 C +HETATM 347 X011 DAP D 1 -2.682 -3.640 -6.104 1.00 0.00 H +HETATM 348 X012 DAP D 1 -0.931 -4.830 -6.015 1.00 0.00 C +HETATM 349 X013 DAP D 1 -1.527 -5.584 -5.556 1.00 0.00 H +HETATM 350 X014 DAP D 1 0.588 -5.062 -6.109 1.00 0.00 C +HETATM 351 X015 DAP D 1 0.849 -4.664 -7.060 1.00 0.00 H +HETATM 352 X016 DAP D 1 0.907 -6.126 -6.175 1.00 0.00 H +HETATM 353 X017 DAP D 1 1.321 -4.375 -4.967 1.00 0.00 C +HETATM 354 X018 DAP D 1 0.987 -3.390 -4.721 1.00 0.00 H +HETATM 355 X019 DAP D 1 2.160 -4.959 -4.071 1.00 0.00 C +HETATM 356 X020 DAP D 1 2.470 -4.356 -3.222 1.00 0.00 H +HETATM 357 X021 DAP D 1 2.782 -6.308 -4.043 1.00 0.00 C +HETATM 358 X022 DAP D 1 2.940 -6.682 -5.096 1.00 0.00 H +HETATM 359 X023 DAP D 1 2.087 -7.077 -3.618 1.00 0.00 H +HETATM 360 X024 DAP D 1 4.013 -6.361 -3.213 1.00 0.00 C +HETATM 361 X025 DAP D 1 4.984 -6.325 -3.788 1.00 0.00 H +HETATM 362 X026 DAP D 1 4.198 -6.295 -1.897 1.00 0.00 C +HETATM 363 X027 DAP D 1 5.258 -6.244 -1.501 1.00 0.00 H +HETATM 364 X028 DAP D 1 3.099 -5.946 -0.938 1.00 0.00 C +HETATM 365 X029 DAP D 1 2.257 -6.663 -0.994 1.00 0.00 H +HETATM 366 X030 DAP D 1 2.675 -5.054 -1.318 1.00 0.00 H +HETATM 367 X031 DAP D 1 3.549 -5.709 0.507 1.00 0.00 C +HETATM 368 X032 DAP D 1 4.363 -6.397 0.689 1.00 0.00 H +HETATM 369 X033 DAP D 1 2.749 -6.091 1.103 1.00 0.00 H +HETATM 370 X034 DAP D 1 3.915 -4.303 0.969 1.00 0.00 C +HETATM 371 X035 DAP D 1 3.022 -3.731 0.719 1.00 0.00 H +HETATM 372 X036 DAP D 1 4.764 -3.937 0.385 1.00 0.00 H +HETATM 373 X037 DAP D 1 0.117 -0.619 -2.638 1.00 0.00 C +HETATM 374 X038 DAP D 1 -0.394 -1.395 -2.046 1.00 0.00 H +HETATM 375 X039 DAP D 1 1.035 -1.034 -3.001 1.00 0.00 H +HETATM 376 X040 DAP D 1 0.435 0.637 -1.744 1.00 0.00 C +HETATM 377 X041 DAP D 1 -0.460 0.979 -1.249 1.00 0.00 H +HETATM 378 X042 DAP D 1 1.069 0.363 -0.940 1.00 0.00 H +HETATM 379 X043 DAP D 1 0.965 1.837 -2.535 1.00 0.00 C +HETATM 380 X044 DAP D 1 1.713 1.527 -3.288 1.00 0.00 H +HETATM 381 X045 DAP D 1 0.153 2.367 -3.102 1.00 0.00 H +HETATM 382 X046 DAP D 1 1.716 2.817 -1.605 1.00 0.00 C +HETATM 383 X047 DAP D 1 2.377 3.426 -2.172 1.00 0.00 H +HETATM 384 X048 DAP D 1 2.307 2.222 -0.957 1.00 0.00 H +HETATM 385 X049 DAP D 1 1.121 3.418 -0.956 1.00 0.00 H +HETATM 386 X050 DAP D 1 4.037 -4.141 2.460 1.00 0.00 C +HETATM 387 X051 DAP D 1 3.802 -5.032 3.244 1.00 0.00 O +HETATM 388 X052 DAP D 1 4.376 -2.829 2.781 1.00 0.00 O +HETATM 389 X053 DAP D 1 4.453 -2.408 4.157 1.00 0.00 C +HETATM 390 X054 DAP D 1 4.846 -1.466 4.359 1.00 0.00 H +HETATM 391 X055 DAP D 1 5.012 -3.195 4.675 1.00 0.00 H +HETATM 392 X056 DAP D 1 3.043 -2.475 4.776 1.00 0.00 C +HETATM 393 X057 DAP D 1 2.311 -2.527 4.020 1.00 0.00 H +HETATM 394 X058 DAP D 1 2.802 -1.281 5.777 1.00 0.00 C +HETATM 395 X059 DAP D 1 2.963 -0.366 5.189 1.00 0.00 H +HETATM 396 X060 DAP D 1 3.560 -1.268 6.656 1.00 0.00 H +HETATM 397 X061 DAP D 1 1.484 -1.393 6.234 1.00 0.00 O +HETATM 398 X062 DAP D 1 0.875 -0.412 7.342 1.00 0.00 P +HETATM 399 X063 DAP D 1 1.963 -0.478 8.506 1.00 0.00 O +HETATM 400 X064 DAP D 1 1.871 -1.414 9.533 1.00 0.00 C +HETATM 401 X065 DAP D 1 1.008 -1.169 10.151 1.00 0.00 H +HETATM 402 X066 DAP D 1 2.829 -1.185 10.074 1.00 0.00 H +HETATM 403 X067 DAP D 1 1.869 -2.875 9.065 1.00 0.00 C +HETATM 404 X068 DAP D 1 2.644 -2.938 8.271 1.00 0.00 H +HETATM 405 X069 DAP D 1 2.230 -3.600 9.816 1.00 0.00 H +HETATM 406 X070 DAP D 1 0.532 -3.405 8.666 1.00 0.00 N +HETATM 407 X071 DAP D 1 0.546 -4.239 8.194 1.00 0.00 H +HETATM 408 X072 DAP D 1 -0.204 -3.492 9.414 1.00 0.00 H +HETATM 409 X073 DAP D 1 0.093 -2.712 8.101 1.00 0.00 H +HETATM 410 X074 DAP D 1 -0.315 -1.127 7.738 1.00 0.00 O +HETATM 411 X075 DAP D 1 0.741 0.966 6.810 1.00 0.00 O +HETATM 412 X076 DAP D 1 3.007 -3.737 5.516 1.00 0.00 O +HETATM 413 X077 DAP D 1 1.924 -4.501 5.775 1.00 0.00 C +HETATM 414 X078 DAP D 1 1.795 -5.144 6.790 1.00 0.00 O +HETATM 415 X079 DAP D 1 -1.190 -5.824 -2.558 1.00 0.00 C +HETATM 416 X080 DAP D 1 -1.487 -4.962 -3.161 1.00 0.00 H +HETATM 417 X081 DAP D 1 -2.006 -6.181 -1.988 1.00 0.00 H +HETATM 418 X082 DAP D 1 -0.688 -6.879 -3.497 1.00 0.00 C +HETATM 419 X083 DAP D 1 0.287 -6.635 -3.882 1.00 0.00 H +HETATM 420 X084 DAP D 1 -1.232 -8.077 -3.746 1.00 0.00 C +HETATM 421 X085 DAP D 1 -0.698 -8.741 -4.397 1.00 0.00 H +HETATM 422 X086 DAP D 1 -2.464 -8.643 -3.106 1.00 0.00 C +HETATM 423 X087 DAP D 1 -3.340 -8.135 -3.399 1.00 0.00 H +HETATM 424 X088 DAP D 1 -2.628 -9.657 -3.406 1.00 0.00 H +HETATM 425 X089 DAP D 1 -2.370 -8.657 -1.604 1.00 0.00 C +HETATM 426 X090 DAP D 1 -3.308 -8.271 -1.171 1.00 0.00 H +HETATM 427 X091 DAP D 1 -1.398 -9.163 -0.850 1.00 0.00 C +HETATM 428 X092 DAP D 1 -1.524 -9.129 0.244 1.00 0.00 H +HETATM 429 X093 DAP D 1 -0.077 -9.799 -1.248 1.00 0.00 C +HETATM 430 X094 DAP D 1 0.569 -8.946 -1.241 1.00 0.00 H +HETATM 431 X095 DAP D 1 -0.139 -10.181 -2.259 1.00 0.00 H +HETATM 432 X096 DAP D 1 0.386 -10.819 -0.274 1.00 0.00 C +HETATM 433 X097 DAP D 1 0.048 -11.832 -0.417 1.00 0.00 H +HETATM 434 X098 DAP D 1 1.169 -10.516 0.796 1.00 0.00 C +HETATM 435 X099 DAP D 1 1.472 -11.291 1.530 1.00 0.00 H +HETATM 436 X100 DAP D 1 1.794 -9.123 1.034 1.00 0.00 C +HETATM 437 X101 DAP D 1 2.407 -8.769 0.195 1.00 0.00 H +HETATM 438 X102 DAP D 1 2.531 -9.087 1.810 1.00 0.00 H +HETATM 439 X103 DAP D 1 0.824 -8.016 1.323 1.00 0.00 C +HETATM 440 X104 DAP D 1 0.394 -7.534 0.457 1.00 0.00 H +HETATM 441 X105 DAP D 1 0.707 -7.353 2.508 1.00 0.00 C +HETATM 442 X106 DAP D 1 1.296 -7.680 3.345 1.00 0.00 H +HETATM 443 X107 DAP D 1 -0.026 -6.040 2.696 1.00 0.00 C +HETATM 444 X108 DAP D 1 -0.448 -5.690 1.723 1.00 0.00 H +HETATM 445 X109 DAP D 1 -0.816 -6.258 3.362 1.00 0.00 H +HETATM 446 X110 DAP D 1 0.942 -5.015 3.371 1.00 0.00 C +HETATM 447 X111 DAP D 1 1.186 -5.920 3.913 1.00 0.00 H +HETATM 448 X112 DAP D 1 0.098 -4.388 3.043 1.00 0.00 H +HETATM 449 X113 DAP D 1 0.755 -4.374 4.756 1.00 0.00 C +HETATM 450 X114 DAP D 1 0.449 -3.331 4.579 1.00 0.00 H +HETATM 451 X115 DAP D 1 -0.156 -4.760 5.233 1.00 0.00 H +HETATM 452 X116 DAP D 1 -0.207 -5.296 -1.606 1.00 0.00 C +HETATM 453 X117 DAP D 1 0.029 -6.123 -0.900 1.00 0.00 H +HETATM 454 X118 DAP D 1 0.704 -5.016 -2.071 1.00 0.00 H +HETATM 455 X119 DAP D 1 -0.627 -4.098 -0.752 1.00 0.00 C +HETATM 456 X120 DAP D 1 -1.402 -4.367 -0.086 1.00 0.00 H +HETATM 457 X121 DAP D 1 -0.914 -3.285 -1.416 1.00 0.00 H +HETATM 458 X122 DAP D 1 0.501 -3.560 0.173 1.00 0.00 C +HETATM 459 X123 DAP D 1 0.855 -4.365 0.727 1.00 0.00 H +HETATM 460 X124 DAP D 1 1.360 -3.211 -0.328 1.00 0.00 H +HETATM 461 X125 DAP D 1 -0.037 -2.460 1.021 1.00 0.00 C +HETATM 462 X126 DAP D 1 0.667 -2.142 1.829 1.00 0.00 H +HETATM 463 X127 DAP D 1 -0.920 -2.752 1.514 1.00 0.00 H +HETATM 464 X128 DAP D 1 -0.319 -1.607 0.430 1.00 0.00 H +TER 465 DAP D 1 +HETATM 466 X000 DAP E 1 4.818 6.475 -3.914 1.00 0.00 C +HETATM 467 X001 DAP E 1 4.724 6.493 -4.960 1.00 0.00 H +HETATM 468 X002 DAP E 1 3.943 5.901 -3.573 1.00 0.00 H +HETATM 469 X003 DAP E 1 6.080 5.722 -3.660 1.00 0.00 C +HETATM 470 X004 DAP E 1 6.882 6.277 -3.158 1.00 0.00 H +HETATM 471 X005 DAP E 1 6.264 4.406 -3.844 1.00 0.00 C +HETATM 472 X006 DAP E 1 7.290 4.034 -3.509 1.00 0.00 H +HETATM 473 X007 DAP E 1 5.341 3.388 -4.463 1.00 0.00 C +HETATM 474 X008 DAP E 1 5.870 2.856 -5.262 1.00 0.00 H +HETATM 475 X009 DAP E 1 4.544 3.870 -5.058 1.00 0.00 H +HETATM 476 X010 DAP E 1 4.687 2.386 -3.565 1.00 0.00 C +HETATM 477 X011 DAP E 1 4.217 1.640 -4.208 1.00 0.00 H +HETATM 478 X012 DAP E 1 4.747 2.141 -2.197 1.00 0.00 C +HETATM 479 X013 DAP E 1 4.186 1.336 -1.747 1.00 0.00 H +HETATM 480 X014 DAP E 1 5.388 2.975 -1.141 1.00 0.00 C +HETATM 481 X015 DAP E 1 6.414 3.164 -1.323 1.00 0.00 H +HETATM 482 X016 DAP E 1 5.412 2.375 -0.255 1.00 0.00 H +HETATM 483 X017 DAP E 1 4.651 4.268 -0.868 1.00 0.00 C +HETATM 484 X018 DAP E 1 4.402 4.756 -1.775 1.00 0.00 H +HETATM 485 X019 DAP E 1 4.211 4.818 0.267 1.00 0.00 C +HETATM 486 X020 DAP E 1 3.776 5.817 0.240 1.00 0.00 H +HETATM 487 X021 DAP E 1 4.473 4.340 1.627 1.00 0.00 C +HETATM 488 X022 DAP E 1 4.710 3.254 1.635 1.00 0.00 H +HETATM 489 X023 DAP E 1 3.515 4.371 2.056 1.00 0.00 H +HETATM 490 X024 DAP E 1 5.405 5.230 2.285 1.00 0.00 C +HETATM 491 X025 DAP E 1 4.966 5.987 2.939 1.00 0.00 H +HETATM 492 X026 DAP E 1 6.752 5.158 2.280 1.00 0.00 C +HETATM 493 X027 DAP E 1 7.257 5.923 2.935 1.00 0.00 H +HETATM 494 X028 DAP E 1 7.596 4.190 1.513 1.00 0.00 C +HETATM 495 X029 DAP E 1 8.146 4.727 0.796 1.00 0.00 H +HETATM 496 X030 DAP E 1 6.951 3.663 0.977 1.00 0.00 H +HETATM 497 X031 DAP E 1 8.488 3.328 2.340 1.00 0.00 C +HETATM 498 X032 DAP E 1 8.074 3.223 3.326 1.00 0.00 H +HETATM 499 X033 DAP E 1 9.481 3.725 2.553 1.00 0.00 H +HETATM 500 X034 DAP E 1 8.634 1.904 1.862 1.00 0.00 C +HETATM 501 X035 DAP E 1 8.823 1.872 0.780 1.00 0.00 H +HETATM 502 X036 DAP E 1 9.546 1.581 2.362 1.00 0.00 H +HETATM 503 X037 DAP E 1 4.797 7.909 -3.375 1.00 0.00 C +HETATM 504 X038 DAP E 1 5.660 8.502 -3.705 1.00 0.00 H +HETATM 505 X039 DAP E 1 3.977 8.478 -3.849 1.00 0.00 H +HETATM 506 X040 DAP E 1 4.639 7.975 -1.890 1.00 0.00 C +HETATM 507 X041 DAP E 1 4.245 8.951 -1.645 1.00 0.00 H +HETATM 508 X042 DAP E 1 3.848 7.257 -1.580 1.00 0.00 H +HETATM 509 X043 DAP E 1 5.904 7.719 -1.042 1.00 0.00 C +HETATM 510 X044 DAP E 1 5.986 6.615 -1.128 1.00 0.00 H +HETATM 511 X045 DAP E 1 6.817 8.203 -1.454 1.00 0.00 H +HETATM 512 X046 DAP E 1 5.723 8.025 0.410 1.00 0.00 C +HETATM 513 X047 DAP E 1 4.865 7.401 0.804 1.00 0.00 H +HETATM 514 X048 DAP E 1 5.454 9.054 0.565 1.00 0.00 H +HETATM 515 X049 DAP E 1 6.638 7.883 0.991 1.00 0.00 H +HETATM 516 X050 DAP E 1 7.489 0.972 2.219 1.00 0.00 C +HETATM 517 X051 DAP E 1 7.467 -0.233 2.160 1.00 0.00 O +HETATM 518 X052 DAP E 1 6.380 1.631 2.589 1.00 0.00 O +HETATM 519 X053 DAP E 1 5.607 1.149 3.667 1.00 0.00 C +HETATM 520 X054 DAP E 1 6.205 0.610 4.445 1.00 0.00 H +HETATM 521 X055 DAP E 1 4.776 0.576 3.275 1.00 0.00 H +HETATM 522 X056 DAP E 1 5.049 2.341 4.406 1.00 0.00 C +HETATM 523 X057 DAP E 1 5.496 3.153 3.833 1.00 0.00 H +HETATM 524 X058 DAP E 1 5.450 2.511 5.871 1.00 0.00 C +HETATM 525 X059 DAP E 1 6.523 2.629 5.826 1.00 0.00 H +HETATM 526 X060 DAP E 1 4.985 3.423 6.273 1.00 0.00 H +HETATM 527 X061 DAP E 1 5.107 1.321 6.621 1.00 0.00 O +HETATM 528 X062 DAP E 1 5.194 1.521 8.207 1.00 0.00 P +HETATM 529 X063 DAP E 1 4.225 2.723 8.475 1.00 0.00 O +HETATM 530 X064 DAP E 1 2.860 2.453 8.451 1.00 0.00 C +HETATM 531 X065 DAP E 1 2.592 1.704 9.201 1.00 0.00 H +HETATM 532 X066 DAP E 1 2.643 1.944 7.503 1.00 0.00 H +HETATM 533 X067 DAP E 1 1.957 3.657 8.707 1.00 0.00 C +HETATM 534 X068 DAP E 1 1.830 3.787 9.826 1.00 0.00 H +HETATM 535 X069 DAP E 1 0.699 3.462 8.107 1.00 0.00 O +HETATM 536 X070 DAP E 1 0.839 2.682 7.454 1.00 0.00 H +HETATM 537 X071 DAP E 1 2.459 5.003 8.097 1.00 0.00 C +HETATM 538 X072 DAP E 1 3.264 5.407 8.678 1.00 0.00 H +HETATM 539 X073 DAP E 1 2.824 4.797 7.085 1.00 0.00 H +HETATM 540 X074 DAP E 1 6.630 1.914 8.523 1.00 0.00 O +HETATM 541 X075 DAP E 1 4.681 0.242 8.834 1.00 0.00 O +HETATM 542 X076 DAP E 1 3.587 2.299 4.251 1.00 0.00 O +HETATM 543 X077 DAP E 1 2.856 3.415 4.528 1.00 0.00 C +HETATM 544 X078 DAP E 1 3.364 4.453 4.759 1.00 0.00 O +HETATM 545 X079 DAP E 1 1.297 5.855 8.097 1.00 0.00 O +HETATM 546 X080 DAP E 1 0.525 5.357 7.701 1.00 0.00 H +HETATM 547 X081 DAP E 1 1.798 1.243 -6.677 1.00 0.00 C +HETATM 548 X082 DAP E 1 1.268 1.522 -7.547 1.00 0.00 H +HETATM 549 X083 DAP E 1 1.054 0.716 -6.070 1.00 0.00 H +HETATM 550 X084 DAP E 1 2.961 0.265 -6.860 1.00 0.00 C +HETATM 551 X085 DAP E 1 3.468 0.363 -7.855 1.00 0.00 H +HETATM 552 X086 DAP E 1 3.374 -0.748 -6.005 1.00 0.00 C +HETATM 553 X087 DAP E 1 4.163 -1.367 -6.298 1.00 0.00 H +HETATM 554 X088 DAP E 1 2.843 -1.106 -4.708 1.00 0.00 C +HETATM 555 X089 DAP E 1 2.633 -0.236 -4.078 1.00 0.00 H +HETATM 556 X090 DAP E 1 1.809 -1.431 -4.942 1.00 0.00 H +HETATM 557 X091 DAP E 1 3.480 -2.226 -3.949 1.00 0.00 C +HETATM 558 X092 DAP E 1 3.740 -3.097 -4.492 1.00 0.00 H +HETATM 559 X093 DAP E 1 3.746 -2.295 -2.671 1.00 0.00 C +HETATM 560 X094 DAP E 1 4.275 -3.102 -2.283 1.00 0.00 H +HETATM 561 X095 DAP E 1 3.415 -1.216 -1.689 1.00 0.00 C +HETATM 562 X096 DAP E 1 2.465 -1.412 -1.272 1.00 0.00 H +HETATM 563 X097 DAP E 1 3.353 -0.257 -2.214 1.00 0.00 H +HETATM 564 X098 DAP E 1 4.522 -1.082 -0.679 1.00 0.00 C +HETATM 565 X099 DAP E 1 5.555 -1.294 -0.990 1.00 0.00 H +HETATM 566 X100 DAP E 1 4.365 -0.684 0.569 1.00 0.00 C +HETATM 567 X101 DAP E 1 5.224 -0.670 1.271 1.00 0.00 H +HETATM 568 X102 DAP E 1 3.076 -0.265 1.231 1.00 0.00 C +HETATM 569 X103 DAP E 1 2.840 -0.582 2.268 1.00 0.00 H +HETATM 570 X104 DAP E 1 2.235 -0.657 0.692 1.00 0.00 H +HETATM 571 X105 DAP E 1 2.876 1.261 1.170 1.00 0.00 C +HETATM 572 X106 DAP E 1 3.627 1.717 0.565 1.00 0.00 H +HETATM 573 X107 DAP E 1 1.980 2.040 1.741 1.00 0.00 C +HETATM 574 X108 DAP E 1 2.010 3.110 1.482 1.00 0.00 H +HETATM 575 X109 DAP E 1 0.805 1.582 2.501 1.00 0.00 C +HETATM 576 X110 DAP E 1 -0.133 2.012 2.130 1.00 0.00 H +HETATM 577 X111 DAP E 1 0.706 0.519 2.240 1.00 0.00 H +HETATM 578 X112 DAP E 1 0.964 1.744 4.012 1.00 0.00 C +HETATM 579 X113 DAP E 1 1.742 1.029 4.319 1.00 0.00 H +HETATM 580 X114 DAP E 1 0.089 1.520 4.554 1.00 0.00 H +HETATM 581 X115 DAP E 1 1.386 3.192 4.437 1.00 0.00 C +HETATM 582 X116 DAP E 1 0.975 3.882 3.700 1.00 0.00 H +HETATM 583 X117 DAP E 1 1.018 3.459 5.405 1.00 0.00 H +HETATM 584 X118 DAP E 1 2.295 2.514 -5.963 1.00 0.00 C +HETATM 585 X119 DAP E 1 2.474 2.320 -4.902 1.00 0.00 H +HETATM 586 X120 DAP E 1 3.230 2.787 -6.360 1.00 0.00 H +HETATM 587 X121 DAP E 1 1.361 3.741 -6.031 1.00 0.00 C +HETATM 588 X122 DAP E 1 0.841 3.818 -6.926 1.00 0.00 H +HETATM 589 X123 DAP E 1 0.623 3.608 -5.269 1.00 0.00 H +HETATM 590 X124 DAP E 1 2.227 4.978 -5.738 1.00 0.00 C +HETATM 591 X125 DAP E 1 2.540 4.819 -4.716 1.00 0.00 H +HETATM 592 X126 DAP E 1 3.119 5.057 -6.367 1.00 0.00 H +HETATM 593 X127 DAP E 1 1.441 6.267 -5.918 1.00 0.00 C +HETATM 594 X128 DAP E 1 2.030 7.176 -5.830 1.00 0.00 H +HETATM 595 X129 DAP E 1 0.650 6.339 -5.204 1.00 0.00 H +HETATM 596 X130 DAP E 1 1.095 6.345 -6.972 1.00 0.00 H +TER 597 DAP E 1 +HETATM 598 X000 DAP F 1 9.330 2.663 -4.138 1.00 0.00 C +HETATM 599 X001 DAP F 1 8.905 3.494 -4.719 1.00 0.00 H +HETATM 600 X002 DAP F 1 8.640 1.855 -3.835 1.00 0.00 H +HETATM 601 X003 DAP F 1 10.420 2.087 -4.899 1.00 0.00 C +HETATM 602 X004 DAP F 1 11.041 2.839 -5.332 1.00 0.00 H +HETATM 603 X005 DAP F 1 10.672 0.814 -5.175 1.00 0.00 C +HETATM 604 X006 DAP F 1 11.523 0.556 -5.772 1.00 0.00 H +HETATM 605 X007 DAP F 1 9.814 -0.341 -4.774 1.00 0.00 C +HETATM 606 X008 DAP F 1 9.724 -0.450 -3.685 1.00 0.00 H +HETATM 607 X009 DAP F 1 10.299 -1.189 -5.151 1.00 0.00 H +HETATM 608 X010 DAP F 1 8.500 -0.248 -5.461 1.00 0.00 C +HETATM 609 X011 DAP F 1 8.488 0.046 -6.506 1.00 0.00 H +HETATM 610 X012 DAP F 1 7.332 -0.416 -4.808 1.00 0.00 C +HETATM 611 X013 DAP F 1 6.397 -0.322 -5.330 1.00 0.00 H +HETATM 612 X014 DAP F 1 7.125 -0.903 -3.421 1.00 0.00 C +HETATM 613 X015 DAP F 1 7.699 -1.782 -3.187 1.00 0.00 H +HETATM 614 X016 DAP F 1 6.106 -1.227 -3.222 1.00 0.00 H +HETATM 615 X017 DAP F 1 7.346 0.242 -2.446 1.00 0.00 C +HETATM 616 X018 DAP F 1 6.734 1.070 -2.766 1.00 0.00 H +HETATM 617 X019 DAP F 1 8.142 0.376 -1.388 1.00 0.00 C +HETATM 618 X020 DAP F 1 8.147 1.289 -0.841 1.00 0.00 H +HETATM 619 X021 DAP F 1 8.935 -0.639 -0.739 1.00 0.00 C +HETATM 620 X022 DAP F 1 8.983 -1.557 -1.334 1.00 0.00 H +HETATM 621 X023 DAP F 1 8.533 -0.966 0.167 1.00 0.00 H +HETATM 622 X024 DAP F 1 10.328 -0.226 -0.594 1.00 0.00 C +HETATM 623 X025 DAP F 1 10.717 0.435 -1.399 1.00 0.00 H +HETATM 624 X026 DAP F 1 10.977 -0.422 0.587 1.00 0.00 C +HETATM 625 X027 DAP F 1 11.944 0.078 0.694 1.00 0.00 H +HETATM 626 X028 DAP F 1 10.636 -1.193 1.821 1.00 0.00 C +HETATM 627 X029 DAP F 1 9.727 -1.749 1.834 1.00 0.00 H +HETATM 628 X030 DAP F 1 10.611 -0.479 2.714 1.00 0.00 H +HETATM 629 X031 DAP F 1 11.672 -2.211 2.166 1.00 0.00 C +HETATM 630 X032 DAP F 1 11.629 -2.466 3.231 1.00 0.00 H +HETATM 631 X033 DAP F 1 12.675 -1.706 2.067 1.00 0.00 H +HETATM 632 X034 DAP F 1 11.598 -3.516 1.345 1.00 0.00 C +HETATM 633 X035 DAP F 1 11.120 -3.479 0.415 1.00 0.00 H +HETATM 634 X036 DAP F 1 12.545 -3.917 1.150 1.00 0.00 H +HETATM 635 X037 DAP F 1 9.926 3.132 -2.854 1.00 0.00 C +HETATM 636 X038 DAP F 1 9.770 2.357 -2.113 1.00 0.00 H +HETATM 637 X039 DAP F 1 11.019 3.203 -2.910 1.00 0.00 H +HETATM 638 X040 DAP F 1 9.341 4.523 -2.402 1.00 0.00 C +HETATM 639 X041 DAP F 1 9.060 5.159 -3.200 1.00 0.00 H +HETATM 640 X042 DAP F 1 8.424 4.268 -1.910 1.00 0.00 H +HETATM 641 X043 DAP F 1 10.135 5.401 -1.465 1.00 0.00 C +HETATM 642 X044 DAP F 1 10.301 4.800 -0.528 1.00 0.00 H +HETATM 643 X045 DAP F 1 11.130 5.607 -1.883 1.00 0.00 H +HETATM 644 X046 DAP F 1 9.364 6.673 -1.164 1.00 0.00 C +HETATM 645 X047 DAP F 1 9.887 7.425 -0.646 1.00 0.00 H +HETATM 646 X048 DAP F 1 8.435 6.442 -0.721 1.00 0.00 H +HETATM 647 X049 DAP F 1 9.128 7.090 -2.144 1.00 0.00 H +HETATM 648 X050 DAP F 1 10.887 -4.597 2.163 1.00 0.00 C +HETATM 649 X051 DAP F 1 11.311 -5.718 2.256 1.00 0.00 O +HETATM 650 X052 DAP F 1 9.624 -4.243 2.510 1.00 0.00 O +HETATM 651 X053 DAP F 1 8.933 -5.129 3.407 1.00 0.00 C +HETATM 652 X054 DAP F 1 9.280 -5.065 4.445 1.00 0.00 H +HETATM 653 X055 DAP F 1 9.002 -6.182 3.093 1.00 0.00 H +HETATM 654 X056 DAP F 1 7.449 -4.767 3.368 1.00 0.00 C +HETATM 655 X057 DAP F 1 7.298 -3.698 3.243 1.00 0.00 H +HETATM 656 X058 DAP F 1 6.807 -5.230 4.700 1.00 0.00 C +HETATM 657 X059 DAP F 1 7.290 -6.093 5.178 1.00 0.00 H +HETATM 658 X060 DAP F 1 5.767 -5.560 4.486 1.00 0.00 H +HETATM 659 X061 DAP F 1 6.703 -4.229 5.695 1.00 0.00 O +HETATM 660 X062 DAP F 1 8.033 -3.521 6.399 1.00 0.00 P +HETATM 661 X063 DAP F 1 8.696 -2.545 5.331 1.00 0.00 O +HETATM 662 X064 DAP F 1 8.317 -1.245 5.012 1.00 0.00 C +HETATM 663 X065 DAP F 1 7.232 -1.091 5.031 1.00 0.00 H +HETATM 664 X066 DAP F 1 8.713 -0.941 4.043 1.00 0.00 H +HETATM 665 X067 DAP F 1 8.881 -0.335 6.148 1.00 0.00 C +HETATM 666 X068 DAP F 1 9.854 -0.709 6.547 1.00 0.00 H +HETATM 667 X069 DAP F 1 7.917 -0.182 7.306 1.00 0.00 N +HETATM 668 X070 DAP F 1 7.033 0.171 6.955 1.00 0.00 H +HETATM 669 X071 DAP F 1 7.698 -1.077 7.777 1.00 0.00 H +HETATM 670 X072 DAP F 1 8.069 0.474 8.075 1.00 0.00 H +HETATM 671 X073 DAP F 1 9.317 0.879 5.500 1.00 0.00 C +HETATM 672 X074 DAP F 1 8.995 -4.573 6.696 1.00 0.00 O +HETATM 673 X075 DAP F 1 7.451 -2.664 7.482 1.00 0.00 O +HETATM 674 X076 DAP F 1 6.813 -5.462 2.259 1.00 0.00 O +HETATM 675 X077 DAP F 1 7.137 -5.391 0.956 1.00 0.00 C +HETATM 676 X078 DAP F 1 7.205 -6.391 0.235 1.00 0.00 O +HETATM 677 X079 DAP F 1 8.399 1.527 5.067 1.00 0.00 O +HETATM 678 X080 DAP F 1 10.516 1.113 5.408 1.00 0.00 O +HETATM 679 X081 DAP F 1 6.014 0.006 -8.319 1.00 0.00 C +HETATM 680 X082 DAP F 1 5.067 -0.053 -8.779 1.00 0.00 H +HETATM 681 X083 DAP F 1 5.870 0.411 -7.339 1.00 0.00 H +HETATM 682 X084 DAP F 1 6.538 -1.324 -8.270 1.00 0.00 C +HETATM 683 X085 DAP F 1 7.384 -1.489 -7.618 1.00 0.00 H +HETATM 684 X086 DAP F 1 5.856 -2.400 -8.699 1.00 0.00 C +HETATM 685 X087 DAP F 1 6.358 -3.351 -8.605 1.00 0.00 H +HETATM 686 X088 DAP F 1 4.590 -2.442 -9.522 1.00 0.00 C +HETATM 687 X089 DAP F 1 4.583 -3.312 -10.146 1.00 0.00 H +HETATM 688 X090 DAP F 1 4.482 -1.634 -10.201 1.00 0.00 H +HETATM 689 X091 DAP F 1 3.407 -2.506 -8.649 1.00 0.00 C +HETATM 690 X092 DAP F 1 2.618 -1.822 -9.023 1.00 0.00 H +HETATM 691 X093 DAP F 1 3.193 -3.285 -7.607 1.00 0.00 C +HETATM 692 X094 DAP F 1 2.268 -3.109 -7.097 1.00 0.00 H +HETATM 693 X095 DAP F 1 3.978 -4.457 -7.092 1.00 0.00 C +HETATM 694 X096 DAP F 1 4.448 -4.976 -7.940 1.00 0.00 H +HETATM 695 X097 DAP F 1 3.339 -5.206 -6.590 1.00 0.00 H +HETATM 696 X098 DAP F 1 5.078 -3.955 -6.253 1.00 0.00 C +HETATM 697 X099 DAP F 1 5.002 -2.912 -6.023 1.00 0.00 H +HETATM 698 X100 DAP F 1 5.976 -4.786 -5.743 1.00 0.00 C +HETATM 699 X101 DAP F 1 5.817 -5.855 -6.010 1.00 0.00 H +HETATM 700 X102 DAP F 1 6.965 -4.412 -4.714 1.00 0.00 C +HETATM 701 X103 DAP F 1 6.556 -3.645 -4.076 1.00 0.00 H +HETATM 702 X104 DAP F 1 7.839 -3.998 -5.169 1.00 0.00 H +HETATM 703 X105 DAP F 1 7.418 -5.559 -3.869 1.00 0.00 C +HETATM 704 X106 DAP F 1 7.337 -6.542 -4.309 1.00 0.00 H +HETATM 705 X107 DAP F 1 7.972 -5.483 -2.628 1.00 0.00 C +HETATM 706 X108 DAP F 1 8.045 -6.423 -2.077 1.00 0.00 H +HETATM 707 X109 DAP F 1 8.293 -4.319 -1.774 1.00 0.00 C +HETATM 708 X110 DAP F 1 9.170 -4.564 -1.092 1.00 0.00 H +HETATM 709 X111 DAP F 1 8.612 -3.527 -2.414 1.00 0.00 H +HETATM 710 X112 DAP F 1 7.121 -3.710 -0.991 1.00 0.00 C +HETATM 711 X113 DAP F 1 6.134 -4.133 -1.153 1.00 0.00 H +HETATM 712 X114 DAP F 1 7.092 -2.649 -1.142 1.00 0.00 H +HETATM 713 X115 DAP F 1 7.374 -3.963 0.482 1.00 0.00 C +HETATM 714 X116 DAP F 1 8.477 -3.772 0.646 1.00 0.00 H +HETATM 715 X117 DAP F 1 6.678 -3.195 1.004 1.00 0.00 H +HETATM 716 X118 DAP F 1 6.885 1.082 -9.021 1.00 0.00 C +HETATM 717 X119 DAP F 1 7.921 0.881 -8.876 1.00 0.00 H +HETATM 718 X120 DAP F 1 6.795 1.038 -10.170 1.00 0.00 H +HETATM 719 X121 DAP F 1 6.767 2.504 -8.546 1.00 0.00 C +HETATM 720 X122 DAP F 1 7.094 2.571 -7.540 1.00 0.00 H +HETATM 721 X123 DAP F 1 7.357 3.272 -9.136 1.00 0.00 H +HETATM 722 X124 DAP F 1 5.389 3.111 -8.620 1.00 0.00 C +HETATM 723 X125 DAP F 1 5.005 3.156 -9.571 1.00 0.00 H +HETATM 724 X126 DAP F 1 4.842 2.446 -7.954 1.00 0.00 H +HETATM 725 X127 DAP F 1 5.240 4.526 -7.998 1.00 0.00 C +HETATM 726 X128 DAP F 1 5.948 5.280 -8.402 1.00 0.00 H +HETATM 727 X129 DAP F 1 5.448 4.367 -6.919 1.00 0.00 H +HETATM 728 X130 DAP F 1 4.203 4.873 -8.144 1.00 0.00 H +TER 729 DAP F 1 +ENDMDL +MODEL 2 +HETATM 1 X000 CHL A 1 -7.147 -7.442 2.943 1.00 0.00 C +HETATM 2 X001 CHL A 1 -6.273 -6.976 2.681 1.00 0.00 H +HETATM 3 X002 CHL A 1 -7.265 -8.036 2.068 1.00 0.00 H +HETATM 4 X003 CHL A 1 -6.716 -8.372 4.043 1.00 0.00 C +HETATM 5 X004 CHL A 1 -7.486 -9.055 4.255 1.00 0.00 H +HETATM 6 X005 CHL A 1 -5.889 -8.992 3.618 1.00 0.00 H +HETATM 7 X006 CHL A 1 -6.179 -7.595 5.211 1.00 0.00 C +HETATM 8 X007 CHL A 1 -5.332 -7.087 4.867 1.00 0.00 H +HETATM 9 X008 CHL A 1 -7.268 -6.524 5.722 1.00 0.00 C +HETATM 10 X009 CHL A 1 -7.969 -7.079 6.375 1.00 0.00 H +HETATM 11 X010 CHL A 1 -6.820 -5.682 6.276 1.00 0.00 H +HETATM 12 X011 CHL A 1 -8.090 -5.833 4.580 1.00 0.00 C +HETATM 13 X012 CHL A 1 -8.415 -4.557 4.751 1.00 0.00 C +HETATM 14 X013 CHL A 1 -8.240 -4.034 5.722 1.00 0.00 H +HETATM 15 X014 CHL A 1 -9.092 -3.641 3.764 1.00 0.00 C +HETATM 16 X015 CHL A 1 -9.903 -3.203 4.236 1.00 0.00 H +HETATM 17 X016 CHL A 1 -8.508 -2.716 3.651 1.00 0.00 H +HETATM 18 X017 CHL A 1 -9.489 -4.258 2.421 1.00 0.00 C +HETATM 19 X018 CHL A 1 -10.532 -4.589 2.472 1.00 0.00 H +HETATM 20 X019 CHL A 1 -8.501 -5.413 2.097 1.00 0.00 C +HETATM 21 X020 CHL A 1 -7.477 -5.033 2.046 1.00 0.00 H +HETATM 22 X021 CHL A 1 -8.390 -6.480 3.206 1.00 0.00 C +HETATM 23 X022 CHL A 1 -8.602 -5.980 0.634 1.00 0.00 C +HETATM 24 X023 CHL A 1 -7.858 -6.734 0.450 1.00 0.00 H +HETATM 25 X024 CHL A 1 -9.585 -6.434 0.595 1.00 0.00 H +HETATM 26 X025 CHL A 1 -8.581 -4.907 -0.444 1.00 0.00 C +HETATM 27 X026 CHL A 1 -7.580 -4.507 -0.413 1.00 0.00 H +HETATM 28 X027 CHL A 1 -8.604 -5.399 -1.441 1.00 0.00 H +HETATM 29 X028 CHL A 1 -9.604 -3.759 -0.079 1.00 0.00 C +HETATM 30 X029 CHL A 1 -9.360 -3.200 1.330 1.00 0.00 C +HETATM 31 X030 CHL A 1 -8.299 -2.928 1.307 1.00 0.00 H +HETATM 32 X031 CHL A 1 -10.244 -1.993 1.380 1.00 0.00 C +HETATM 33 X032 CHL A 1 -11.281 -2.295 1.534 1.00 0.00 H +HETATM 34 X033 CHL A 1 -9.879 -1.218 2.112 1.00 0.00 H +HETATM 35 X034 CHL A 1 -10.118 -1.442 -0.085 1.00 0.00 C +HETATM 36 X035 CHL A 1 -11.130 -1.244 -0.471 1.00 0.00 H +HETATM 37 X036 CHL A 1 -9.467 -0.571 -0.082 1.00 0.00 H +HETATM 38 X037 CHL A 1 -9.390 -2.479 -0.950 1.00 0.00 C +HETATM 39 X038 CHL A 1 -8.343 -2.258 -0.978 1.00 0.00 H +HETATM 40 X039 CHL A 1 -11.089 -4.313 -0.276 1.00 0.00 C +HETATM 41 X040 CHL A 1 -11.827 -3.484 -0.310 1.00 0.00 H +HETATM 42 X041 CHL A 1 -11.331 -5.017 0.543 1.00 0.00 H +HETATM 43 X042 CHL A 1 -11.202 -4.940 -1.140 1.00 0.00 H +HETATM 44 X043 CHL A 1 -9.752 -7.231 3.331 1.00 0.00 C +HETATM 45 X044 CHL A 1 -9.672 -8.084 3.993 1.00 0.00 H +HETATM 46 X045 CHL A 1 -10.023 -7.655 2.336 1.00 0.00 H +HETATM 47 X046 CHL A 1 -10.621 -6.588 3.570 1.00 0.00 H +HETATM 48 X047 CHL A 1 -9.927 -2.489 -2.451 1.00 0.00 C +HETATM 49 X048 CHL A 1 -10.977 -2.671 -2.558 1.00 0.00 H +HETATM 50 X049 CHL A 1 -9.230 -3.551 -3.261 1.00 0.00 C +HETATM 51 X050 CHL A 1 -9.585 -3.483 -4.315 1.00 0.00 H +HETATM 52 X051 CHL A 1 -9.532 -4.567 -3.102 1.00 0.00 H +HETATM 53 X052 CHL A 1 -8.164 -3.384 -3.275 1.00 0.00 H +HETATM 54 X053 CHL A 1 -9.916 -1.037 -2.983 1.00 0.00 C +HETATM 55 X054 CHL A 1 -10.743 -0.390 -2.631 1.00 0.00 H +HETATM 56 X055 CHL A 1 -9.041 -0.632 -2.539 1.00 0.00 H +HETATM 57 X056 CHL A 1 -9.950 -0.758 -4.551 1.00 0.00 C +HETATM 58 X057 CHL A 1 -9.239 -1.389 -5.048 1.00 0.00 H +HETATM 59 X058 CHL A 1 -10.960 -1.150 -4.915 1.00 0.00 H +HETATM 60 X059 CHL A 1 -9.533 0.667 -4.944 1.00 0.00 C +HETATM 61 X060 CHL A 1 -8.500 0.831 -4.620 1.00 0.00 H +HETATM 62 X061 CHL A 1 -9.523 0.614 -6.010 1.00 0.00 H +HETATM 63 X062 CHL A 1 -10.287 1.874 -4.411 1.00 0.00 C +HETATM 64 X063 CHL A 1 -10.211 1.917 -3.319 1.00 0.00 H +HETATM 65 X064 CHL A 1 -11.747 1.882 -4.874 1.00 0.00 C +HETATM 66 X065 CHL A 1 -12.286 2.774 -4.467 1.00 0.00 H +HETATM 67 X066 CHL A 1 -12.244 0.946 -4.660 1.00 0.00 H +HETATM 68 X067 CHL A 1 -11.734 1.905 -5.996 1.00 0.00 H +HETATM 69 X068 CHL A 1 -9.562 3.136 -4.808 1.00 0.00 C +HETATM 70 X069 CHL A 1 -8.564 3.089 -4.416 1.00 0.00 H +HETATM 71 X070 CHL A 1 -10.053 4.092 -4.453 1.00 0.00 H +HETATM 72 X071 CHL A 1 -9.429 3.140 -5.857 1.00 0.00 H +HETATM 73 X072 CHL A 1 -5.860 -8.536 6.269 1.00 0.00 O +HETATM 74 X073 CHL A 1 -4.940 -8.805 5.984 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 X000 DAP B 1 -2.121 5.963 -6.557 1.00 0.00 C +HETATM 77 X001 DAP B 1 -1.474 6.421 -7.298 1.00 0.00 H +HETATM 78 X002 DAP B 1 -3.097 5.810 -7.091 1.00 0.00 H +HETATM 79 X003 DAP B 1 -1.619 4.653 -6.158 1.00 0.00 C +HETATM 80 X004 DAP B 1 -0.964 4.640 -5.306 1.00 0.00 H +HETATM 81 X005 DAP B 1 -1.973 3.470 -6.759 1.00 0.00 C +HETATM 82 X006 DAP B 1 -2.570 3.461 -7.589 1.00 0.00 H +HETATM 83 X007 DAP B 1 -1.647 2.064 -6.255 1.00 0.00 C +HETATM 84 X008 DAP B 1 -0.965 2.104 -5.463 1.00 0.00 H +HETATM 85 X009 DAP B 1 -1.053 1.515 -7.021 1.00 0.00 H +HETATM 86 X010 DAP B 1 -2.919 1.439 -5.747 1.00 0.00 C +HETATM 87 X011 DAP B 1 -3.254 0.605 -6.298 1.00 0.00 H +HETATM 88 X012 DAP B 1 -3.471 1.715 -4.578 1.00 0.00 C +HETATM 89 X013 DAP B 1 -4.283 1.072 -4.195 1.00 0.00 H +HETATM 90 X014 DAP B 1 -3.151 2.852 -3.619 1.00 0.00 C +HETATM 91 X015 DAP B 1 -2.164 3.146 -3.960 1.00 0.00 H +HETATM 92 X016 DAP B 1 -3.147 2.567 -2.541 1.00 0.00 H +HETATM 93 X017 DAP B 1 -4.079 3.967 -3.808 1.00 0.00 C +HETATM 94 X018 DAP B 1 -4.310 4.206 -4.836 1.00 0.00 H +HETATM 95 X019 DAP B 1 -4.689 4.779 -2.915 1.00 0.00 C +HETATM 96 X020 DAP B 1 -5.282 5.588 -3.368 1.00 0.00 H +HETATM 97 X021 DAP B 1 -4.618 4.723 -1.460 1.00 0.00 C +HETATM 98 X022 DAP B 1 -3.954 3.882 -1.261 1.00 0.00 H +HETATM 99 X023 DAP B 1 -5.653 4.458 -1.107 1.00 0.00 H +HETATM 100 X024 DAP B 1 -4.172 6.067 -0.857 1.00 0.00 C +HETATM 101 X025 DAP B 1 -3.179 6.322 -1.153 1.00 0.00 H +HETATM 102 X026 DAP B 1 -4.837 6.977 -0.169 1.00 0.00 C +HETATM 103 X027 DAP B 1 -4.416 7.945 0.113 1.00 0.00 H +HETATM 104 X028 DAP B 1 -6.268 6.892 0.256 1.00 0.00 C +HETATM 105 X029 DAP B 1 -6.868 6.364 -0.513 1.00 0.00 H +HETATM 106 X030 DAP B 1 -6.660 7.867 0.114 1.00 0.00 H +HETATM 107 X031 DAP B 1 -6.427 6.442 1.721 1.00 0.00 C +HETATM 108 X032 DAP B 1 -6.110 5.401 1.800 1.00 0.00 H +HETATM 109 X033 DAP B 1 -7.524 6.408 1.979 1.00 0.00 H +HETATM 110 X034 DAP B 1 -5.634 7.232 2.773 1.00 0.00 C +HETATM 111 X035 DAP B 1 -4.578 7.101 2.593 1.00 0.00 H +HETATM 112 X036 DAP B 1 -5.968 8.225 2.664 1.00 0.00 H +HETATM 113 X037 DAP B 1 -2.319 6.792 -5.345 1.00 0.00 C +HETATM 114 X038 DAP B 1 -3.015 6.353 -4.610 1.00 0.00 H +HETATM 115 X039 DAP B 1 -1.418 6.722 -4.713 1.00 0.00 H +HETATM 116 X040 DAP B 1 -2.740 8.219 -5.600 1.00 0.00 C +HETATM 117 X041 DAP B 1 -2.184 8.560 -6.488 1.00 0.00 H +HETATM 118 X042 DAP B 1 -3.841 8.249 -5.768 1.00 0.00 H +HETATM 119 X043 DAP B 1 -2.400 9.083 -4.402 1.00 0.00 C +HETATM 120 X044 DAP B 1 -1.464 8.777 -3.987 1.00 0.00 H +HETATM 121 X045 DAP B 1 -2.456 10.111 -4.740 1.00 0.00 H +HETATM 122 X046 DAP B 1 -3.357 8.933 -3.204 1.00 0.00 C +HETATM 123 X047 DAP B 1 -3.501 7.971 -2.931 1.00 0.00 H +HETATM 124 X048 DAP B 1 -4.289 9.395 -3.523 1.00 0.00 H +HETATM 125 X049 DAP B 1 -3.137 9.471 -2.293 1.00 0.00 H +HETATM 126 X050 DAP B 1 -5.906 6.700 4.135 1.00 0.00 C +HETATM 127 X051 DAP B 1 -6.792 7.104 4.844 1.00 0.00 O +HETATM 128 X052 DAP B 1 -5.257 5.554 4.314 1.00 0.00 O +HETATM 129 X053 DAP B 1 -5.565 4.527 5.303 1.00 0.00 C +HETATM 130 X054 DAP B 1 -5.478 4.950 6.253 1.00 0.00 H +HETATM 131 X055 DAP B 1 -4.981 3.598 5.276 1.00 0.00 H +HETATM 132 X056 DAP B 1 -7.067 4.092 5.109 1.00 0.00 C +HETATM 133 X057 DAP B 1 -7.695 4.866 5.464 1.00 0.00 H +HETATM 134 X058 DAP B 1 -7.446 2.775 5.856 1.00 0.00 C +HETATM 135 X059 DAP B 1 -8.279 2.224 5.420 1.00 0.00 H +HETATM 136 X060 DAP B 1 -7.743 3.162 6.875 1.00 0.00 H +HETATM 137 X061 DAP B 1 -6.432 1.808 5.944 1.00 0.00 O +HETATM 138 X062 DAP B 1 -5.583 1.644 7.222 1.00 0.00 P +HETATM 139 X063 DAP B 1 -6.640 0.988 8.095 1.00 0.00 O +HETATM 140 X064 DAP B 1 -6.143 0.143 8.043 1.00 0.00 H +HETATM 141 X065 DAP B 1 -5.057 2.886 7.807 1.00 0.00 O +HETATM 142 X066 DAP B 1 -4.784 0.395 7.175 1.00 0.00 O +HETATM 143 X067 DAP B 1 -7.248 3.993 3.626 1.00 0.00 O +HETATM 144 X068 DAP B 1 -8.535 3.883 3.172 1.00 0.00 C +HETATM 145 X069 DAP B 1 -9.534 3.863 3.856 1.00 0.00 O +HETATM 146 X070 DAP B 1 -6.158 2.923 -6.682 1.00 0.00 C +HETATM 147 X071 DAP B 1 -7.234 2.695 -6.873 1.00 0.00 H +HETATM 148 X072 DAP B 1 -5.982 2.752 -5.638 1.00 0.00 H +HETATM 149 X073 DAP B 1 -5.284 2.000 -7.519 1.00 0.00 C +HETATM 150 X074 DAP B 1 -4.202 2.302 -7.506 1.00 0.00 H +HETATM 151 X075 DAP B 1 -5.499 0.746 -7.934 1.00 0.00 C +HETATM 152 X076 DAP B 1 -4.651 0.264 -8.293 1.00 0.00 H +HETATM 153 X077 DAP B 1 -6.800 0.004 -7.934 1.00 0.00 C +HETATM 154 X078 DAP B 1 -7.500 0.669 -7.419 1.00 0.00 H +HETATM 155 X079 DAP B 1 -7.113 -0.066 -8.998 1.00 0.00 H +HETATM 156 X080 DAP B 1 -6.832 -1.310 -7.281 1.00 0.00 C +HETATM 157 X081 DAP B 1 -6.970 -2.154 -7.942 1.00 0.00 H +HETATM 158 X082 DAP B 1 -6.518 -1.574 -5.966 1.00 0.00 C +HETATM 159 X083 DAP B 1 -6.518 -2.574 -5.551 1.00 0.00 H +HETATM 160 X084 DAP B 1 -6.091 -0.522 -4.973 1.00 0.00 C +HETATM 161 X085 DAP B 1 -6.378 0.499 -5.289 1.00 0.00 H +HETATM 162 X086 DAP B 1 -4.962 -0.552 -4.940 1.00 0.00 H +HETATM 163 X087 DAP B 1 -6.587 -0.907 -3.605 1.00 0.00 C +HETATM 164 X088 DAP B 1 -7.028 -1.989 -3.563 1.00 0.00 H +HETATM 165 X089 DAP B 1 -6.556 -0.055 -2.553 1.00 0.00 C +HETATM 166 X090 DAP B 1 -6.965 -0.537 -1.634 1.00 0.00 H +HETATM 167 X091 DAP B 1 -6.202 1.435 -2.527 1.00 0.00 C +HETATM 168 X092 DAP B 1 -5.941 1.874 -3.483 1.00 0.00 H +HETATM 169 X093 DAP B 1 -5.272 1.614 -2.030 1.00 0.00 H +HETATM 170 X094 DAP B 1 -7.197 2.340 -1.877 1.00 0.00 C +HETATM 171 X095 DAP B 1 -7.073 3.400 -2.143 1.00 0.00 H +HETATM 172 X096 DAP B 1 -8.127 1.935 -1.055 1.00 0.00 C +HETATM 173 X097 DAP B 1 -8.322 0.883 -0.870 1.00 0.00 H +HETATM 174 X098 DAP B 1 -9.143 2.806 -0.497 1.00 0.00 C +HETATM 175 X099 DAP B 1 -9.082 3.855 -0.761 1.00 0.00 H +HETATM 176 X100 DAP B 1 -10.084 2.411 -0.925 1.00 0.00 H +HETATM 177 X101 DAP B 1 -9.266 2.642 1.035 1.00 0.00 C +HETATM 178 X102 DAP B 1 -8.729 1.694 1.338 1.00 0.00 H +HETATM 179 X103 DAP B 1 -10.327 2.522 1.336 1.00 0.00 H +HETATM 180 X104 DAP B 1 -8.674 3.912 1.681 1.00 0.00 C +HETATM 181 X105 DAP B 1 -7.687 4.113 1.396 1.00 0.00 H +HETATM 182 X106 DAP B 1 -9.328 4.810 1.437 1.00 0.00 H +HETATM 183 X107 DAP B 1 -5.935 4.424 -6.846 1.00 0.00 C +HETATM 184 X108 DAP B 1 -4.853 4.619 -6.928 1.00 0.00 H +HETATM 185 X109 DAP B 1 -6.348 4.762 -7.789 1.00 0.00 H +HETATM 186 X110 DAP B 1 -6.655 5.220 -5.767 1.00 0.00 C +HETATM 187 X111 DAP B 1 -7.712 5.333 -5.997 1.00 0.00 H +HETATM 188 X112 DAP B 1 -6.799 4.636 -4.846 1.00 0.00 H +HETATM 189 X113 DAP B 1 -6.226 6.705 -5.541 1.00 0.00 C +HETATM 190 X114 DAP B 1 -5.157 6.704 -5.278 1.00 0.00 H +HETATM 191 X115 DAP B 1 -6.388 7.268 -6.457 1.00 0.00 H +HETATM 192 X116 DAP B 1 -6.904 7.446 -4.389 1.00 0.00 C +HETATM 193 X117 DAP B 1 -6.632 6.940 -3.534 1.00 0.00 H +HETATM 194 X118 DAP B 1 -7.970 7.370 -4.423 1.00 0.00 H +HETATM 195 X119 DAP B 1 -6.534 8.429 -4.126 1.00 0.00 H +TER 196 DAP B 1 +HETATM 197 X000 DAP C 1 0.925 7.645 -1.437 1.00 0.00 C +HETATM 198 X001 DAP C 1 1.478 8.538 -1.795 1.00 0.00 H +HETATM 199 X002 DAP C 1 -0.110 8.031 -1.391 1.00 0.00 H +HETATM 200 X003 DAP C 1 1.134 6.561 -2.440 1.00 0.00 C +HETATM 201 X004 DAP C 1 2.039 6.553 -3.002 1.00 0.00 H +HETATM 202 X005 DAP C 1 0.240 5.639 -2.755 1.00 0.00 C +HETATM 203 X006 DAP C 1 0.412 4.898 -3.504 1.00 0.00 H +HETATM 204 X007 DAP C 1 -1.072 5.460 -2.117 1.00 0.00 C +HETATM 205 X008 DAP C 1 -1.789 5.437 -2.914 1.00 0.00 H +HETATM 206 X009 DAP C 1 -1.406 6.293 -1.536 1.00 0.00 H +HETATM 207 X010 DAP C 1 -1.161 4.108 -1.348 1.00 0.00 C +HETATM 208 X011 DAP C 1 -1.016 3.249 -2.056 1.00 0.00 H +HETATM 209 X012 DAP C 1 -1.289 3.884 -0.017 1.00 0.00 C +HETATM 210 X013 DAP C 1 -1.337 2.873 0.351 1.00 0.00 H +HETATM 211 X014 DAP C 1 -1.455 4.926 1.051 1.00 0.00 C +HETATM 212 X015 DAP C 1 -1.365 5.906 0.719 1.00 0.00 H +HETATM 213 X016 DAP C 1 -0.664 4.740 1.833 1.00 0.00 H +HETATM 214 X017 DAP C 1 -2.772 4.774 1.730 1.00 0.00 C +HETATM 215 X018 DAP C 1 -3.695 4.945 1.174 1.00 0.00 H +HETATM 216 X019 DAP C 1 -2.958 4.255 2.946 1.00 0.00 C +HETATM 217 X020 DAP C 1 -3.952 4.108 3.326 1.00 0.00 H +HETATM 218 X021 DAP C 1 -1.935 3.933 3.935 1.00 0.00 C +HETATM 219 X022 DAP C 1 -1.779 4.925 4.494 1.00 0.00 H +HETATM 220 X023 DAP C 1 -1.005 3.690 3.486 1.00 0.00 H +HETATM 221 X024 DAP C 1 -2.416 2.923 4.950 1.00 0.00 C +HETATM 222 X025 DAP C 1 -2.622 3.392 5.883 1.00 0.00 H +HETATM 223 X026 DAP C 1 -2.656 1.673 4.843 1.00 0.00 C +HETATM 224 X027 DAP C 1 -2.984 1.082 5.697 1.00 0.00 H +HETATM 225 X028 DAP C 1 -2.516 0.858 3.621 1.00 0.00 C +HETATM 226 X029 DAP C 1 -2.157 1.378 2.773 1.00 0.00 H +HETATM 227 X030 DAP C 1 -3.573 0.692 3.338 1.00 0.00 H +HETATM 228 X031 DAP C 1 -1.876 -0.524 3.739 1.00 0.00 C +HETATM 229 X032 DAP C 1 -0.796 -0.513 3.560 1.00 0.00 H +HETATM 230 X033 DAP C 1 -2.157 -1.198 2.955 1.00 0.00 H +HETATM 231 X034 DAP C 1 -2.109 -1.163 5.082 1.00 0.00 C +HETATM 232 X035 DAP C 1 -1.264 -0.799 5.717 1.00 0.00 H +HETATM 233 X036 DAP C 1 -3.051 -0.732 5.555 1.00 0.00 H +HETATM 234 X037 DAP C 1 1.212 7.252 -0.037 1.00 0.00 C +HETATM 235 X038 DAP C 1 0.866 6.222 0.183 1.00 0.00 H +HETATM 236 X039 DAP C 1 2.327 7.326 0.088 1.00 0.00 H +HETATM 237 X040 DAP C 1 0.498 8.267 0.937 1.00 0.00 C +HETATM 238 X041 DAP C 1 0.825 9.261 0.569 1.00 0.00 H +HETATM 239 X042 DAP C 1 -0.609 8.245 0.923 1.00 0.00 H +HETATM 240 X043 DAP C 1 0.969 8.143 2.438 1.00 0.00 C +HETATM 241 X044 DAP C 1 1.942 8.615 2.472 1.00 0.00 H +HETATM 242 X045 DAP C 1 0.236 8.764 3.009 1.00 0.00 H +HETATM 243 X046 DAP C 1 0.955 6.782 3.092 1.00 0.00 C +HETATM 244 X047 DAP C 1 1.351 6.856 4.112 1.00 0.00 H +HETATM 245 X048 DAP C 1 1.679 6.047 2.586 1.00 0.00 H +HETATM 246 X049 DAP C 1 -0.068 6.397 3.159 1.00 0.00 H +HETATM 247 X050 DAP C 1 -2.081 -2.644 4.978 1.00 0.00 C +HETATM 248 X051 DAP C 1 -2.182 -3.242 3.920 1.00 0.00 O +HETATM 249 X052 DAP C 1 -1.986 -3.211 6.187 1.00 0.00 O +HETATM 250 X053 DAP C 1 -2.517 -4.581 6.292 1.00 0.00 C +HETATM 251 X054 DAP C 1 -1.995 -5.140 7.030 1.00 0.00 H +HETATM 252 X055 DAP C 1 -2.381 -5.182 5.397 1.00 0.00 H +HETATM 253 X056 DAP C 1 -3.983 -4.418 6.822 1.00 0.00 C +HETATM 254 X057 DAP C 1 -4.554 -5.315 6.748 1.00 0.00 H +HETATM 255 X058 DAP C 1 -4.035 -3.907 8.299 1.00 0.00 C +HETATM 256 X059 DAP C 1 -4.474 -4.670 8.988 1.00 0.00 H +HETATM 257 X060 DAP C 1 -4.744 -2.981 8.307 1.00 0.00 H +HETATM 258 X061 DAP C 1 -2.728 -3.539 8.761 1.00 0.00 O +HETATM 259 X062 DAP C 1 -2.469 -3.096 10.279 1.00 0.00 P +HETATM 260 X063 DAP C 1 -2.366 -1.472 10.257 1.00 0.00 O +HETATM 261 X064 DAP C 1 -3.361 -0.880 9.447 1.00 0.00 C +HETATM 262 X065 DAP C 1 -4.359 -1.269 9.653 1.00 0.00 H +HETATM 263 X066 DAP C 1 -3.096 -1.051 8.388 1.00 0.00 H +HETATM 264 X067 DAP C 1 -3.269 0.610 9.762 1.00 0.00 C +HETATM 265 X068 DAP C 1 -3.477 0.684 10.813 1.00 0.00 H +HETATM 266 X069 DAP C 1 -4.119 1.102 9.259 1.00 0.00 H +HETATM 267 X070 DAP C 1 -2.111 1.436 9.311 1.00 0.00 N +HETATM 268 X071 DAP C 1 -0.851 1.080 10.008 1.00 0.00 C +HETATM 269 X072 DAP C 1 -0.728 0.034 9.795 1.00 0.00 H +HETATM 270 X073 DAP C 1 -0.850 1.272 11.092 1.00 0.00 H +HETATM 271 X074 DAP C 1 -0.029 1.583 9.503 1.00 0.00 H +HETATM 272 X075 DAP C 1 -1.910 1.304 7.857 1.00 0.00 C +HETATM 273 X076 DAP C 1 -1.137 1.989 7.472 1.00 0.00 H +HETATM 274 X077 DAP C 1 -2.881 1.580 7.389 1.00 0.00 H +HETATM 275 X078 DAP C 1 -1.634 0.292 7.515 1.00 0.00 H +HETATM 276 X079 DAP C 1 -2.338 2.854 9.399 1.00 0.00 C +HETATM 277 X080 DAP C 1 -3.261 3.096 8.886 1.00 0.00 H +HETATM 278 X081 DAP C 1 -1.483 3.311 8.930 1.00 0.00 H +HETATM 279 X082 DAP C 1 -2.333 3.163 10.465 1.00 0.00 H +HETATM 280 X083 DAP C 1 -1.149 -3.695 10.597 1.00 0.00 O +HETATM 281 X084 DAP C 1 -3.681 -3.356 11.114 1.00 0.00 O +HETATM 282 X085 DAP C 1 -4.623 -3.364 6.050 1.00 0.00 O +HETATM 283 X086 DAP C 1 -5.129 -3.590 4.860 1.00 0.00 C +HETATM 284 X087 DAP C 1 -5.166 -4.746 4.377 1.00 0.00 O +HETATM 285 X088 DAP C 1 -2.904 -0.247 0.007 1.00 0.00 C +HETATM 286 X089 DAP C 1 -2.714 -1.204 0.398 1.00 0.00 H +HETATM 287 X090 DAP C 1 -2.051 0.451 0.289 1.00 0.00 H +HETATM 288 X091 DAP C 1 -3.201 -0.183 -1.460 1.00 0.00 C +HETATM 289 X092 DAP C 1 -2.973 0.689 -1.976 1.00 0.00 H +HETATM 290 X093 DAP C 1 -3.534 -1.205 -2.272 1.00 0.00 C +HETATM 291 X094 DAP C 1 -3.645 -1.054 -3.327 1.00 0.00 H +HETATM 292 X095 DAP C 1 -3.671 -2.649 -1.964 1.00 0.00 C +HETATM 293 X096 DAP C 1 -3.320 -2.955 -0.940 1.00 0.00 H +HETATM 294 X097 DAP C 1 -2.976 -3.202 -2.657 1.00 0.00 H +HETATM 295 X098 DAP C 1 -5.056 -3.197 -2.042 1.00 0.00 C +HETATM 296 X099 DAP C 1 -5.831 -2.472 -2.075 1.00 0.00 H +HETATM 297 X100 DAP C 1 -5.449 -4.500 -1.999 1.00 0.00 C +HETATM 298 X101 DAP C 1 -6.491 -4.738 -2.091 1.00 0.00 H +HETATM 299 X102 DAP C 1 -4.544 -5.616 -1.832 1.00 0.00 C +HETATM 300 X103 DAP C 1 -3.543 -5.328 -1.430 1.00 0.00 H +HETATM 301 X104 DAP C 1 -4.354 -6.054 -2.783 1.00 0.00 H +HETATM 302 X105 DAP C 1 -5.104 -6.608 -0.989 1.00 0.00 C +HETATM 303 X106 DAP C 1 -5.928 -7.091 -1.454 1.00 0.00 H +HETATM 304 X107 DAP C 1 -4.678 -6.919 0.221 1.00 0.00 C +HETATM 305 X108 DAP C 1 -5.234 -7.638 0.806 1.00 0.00 H +HETATM 306 X109 DAP C 1 -3.485 -6.434 0.974 1.00 0.00 C +HETATM 307 X110 DAP C 1 -2.629 -6.485 0.261 1.00 0.00 H +HETATM 308 X111 DAP C 1 -3.202 -7.156 1.766 1.00 0.00 H +HETATM 309 X112 DAP C 1 -3.678 -5.054 1.498 1.00 0.00 C +HETATM 310 X113 DAP C 1 -2.881 -4.699 2.079 1.00 0.00 H +HETATM 311 X114 DAP C 1 -4.765 -4.379 1.333 1.00 0.00 C +HETATM 312 X115 DAP C 1 -5.737 -4.751 0.918 1.00 0.00 H +HETATM 313 X116 DAP C 1 -4.767 -2.934 1.772 1.00 0.00 C +HETATM 314 X117 DAP C 1 -3.849 -2.652 2.178 1.00 0.00 H +HETATM 315 X118 DAP C 1 -4.949 -2.395 0.847 1.00 0.00 H +HETATM 316 X119 DAP C 1 -5.915 -2.468 2.722 1.00 0.00 C +HETATM 317 X120 DAP C 1 -6.712 -3.180 2.683 1.00 0.00 H +HETATM 318 X121 DAP C 1 -6.268 -1.519 2.277 1.00 0.00 H +HETATM 319 X122 DAP C 1 -5.572 -2.289 4.175 1.00 0.00 C +HETATM 320 X123 DAP C 1 -4.764 -1.517 4.283 1.00 0.00 H +HETATM 321 X124 DAP C 1 -6.419 -2.007 4.785 1.00 0.00 H +HETATM 322 X125 DAP C 1 -4.124 0.197 0.694 1.00 0.00 C +HETATM 323 X126 DAP C 1 -5.026 -0.147 0.255 1.00 0.00 H +HETATM 324 X127 DAP C 1 -4.011 -0.311 1.651 1.00 0.00 H +HETATM 325 X128 DAP C 1 -4.123 1.769 0.764 1.00 0.00 C +HETATM 326 X129 DAP C 1 -3.938 2.148 -0.227 1.00 0.00 H +HETATM 327 X130 DAP C 1 -3.360 2.074 1.439 1.00 0.00 H +HETATM 328 X131 DAP C 1 -5.401 2.275 1.339 1.00 0.00 C +HETATM 329 X132 DAP C 1 -5.399 3.343 1.538 1.00 0.00 H +HETATM 330 X133 DAP C 1 -6.234 2.345 0.640 1.00 0.00 H +HETATM 331 X134 DAP C 1 -5.857 1.614 2.680 1.00 0.00 C +HETATM 332 X135 DAP C 1 -5.301 2.030 3.510 1.00 0.00 H +HETATM 333 X136 DAP C 1 -5.712 0.537 2.816 1.00 0.00 H +HETATM 334 X137 DAP C 1 -6.926 1.714 2.896 1.00 0.00 H +TER 335 DAP C 1 +HETATM 336 X000 DAP D 1 -0.912 -0.343 -3.836 1.00 0.00 C +HETATM 337 X001 DAP D 1 -0.481 0.404 -4.493 1.00 0.00 H +HETATM 338 X002 DAP D 1 -1.927 -0.015 -3.581 1.00 0.00 H +HETATM 339 X003 DAP D 1 -0.952 -1.598 -4.664 1.00 0.00 C +HETATM 340 X004 DAP D 1 -1.339 -2.459 -4.158 1.00 0.00 H +HETATM 341 X005 DAP D 1 -0.653 -1.580 -5.971 1.00 0.00 C +HETATM 342 X006 DAP D 1 -0.235 -0.679 -6.388 1.00 0.00 H +HETATM 343 X007 DAP D 1 -0.907 -2.665 -6.946 1.00 0.00 C +HETATM 344 X008 DAP D 1 0.028 -3.037 -7.358 1.00 0.00 H +HETATM 345 X009 DAP D 1 -1.533 -2.321 -7.735 1.00 0.00 H +HETATM 346 X010 DAP D 1 -1.548 -3.883 -6.297 1.00 0.00 C +HETATM 347 X011 DAP D 1 -2.590 -3.682 -6.019 1.00 0.00 H +HETATM 348 X012 DAP D 1 -0.959 -5.057 -5.992 1.00 0.00 C +HETATM 349 X013 DAP D 1 -1.477 -5.828 -5.486 1.00 0.00 H +HETATM 350 X014 DAP D 1 0.530 -5.379 -6.002 1.00 0.00 C +HETATM 351 X015 DAP D 1 1.030 -5.271 -6.983 1.00 0.00 H +HETATM 352 X016 DAP D 1 0.731 -6.431 -5.800 1.00 0.00 H +HETATM 353 X017 DAP D 1 1.269 -4.547 -4.975 1.00 0.00 C +HETATM 354 X018 DAP D 1 1.016 -3.490 -5.123 1.00 0.00 H +HETATM 355 X019 DAP D 1 2.198 -4.864 -4.084 1.00 0.00 C +HETATM 356 X020 DAP D 1 2.613 -4.102 -3.468 1.00 0.00 H +HETATM 357 X021 DAP D 1 2.769 -6.234 -3.780 1.00 0.00 C +HETATM 358 X022 DAP D 1 2.818 -6.751 -4.760 1.00 0.00 H +HETATM 359 X023 DAP D 1 2.057 -6.722 -3.164 1.00 0.00 H +HETATM 360 X024 DAP D 1 4.051 -6.155 -3.095 1.00 0.00 C +HETATM 361 X025 DAP D 1 4.971 -6.244 -3.776 1.00 0.00 H +HETATM 362 X026 DAP D 1 4.225 -6.018 -1.762 1.00 0.00 C +HETATM 363 X027 DAP D 1 5.274 -5.896 -1.298 1.00 0.00 H +HETATM 364 X028 DAP D 1 3.106 -6.057 -0.831 1.00 0.00 C +HETATM 365 X029 DAP D 1 2.505 -6.956 -1.121 1.00 0.00 H +HETATM 366 X030 DAP D 1 2.550 -5.161 -1.065 1.00 0.00 H +HETATM 367 X031 DAP D 1 3.555 -5.858 0.638 1.00 0.00 C +HETATM 368 X032 DAP D 1 4.298 -6.549 1.065 1.00 0.00 H +HETATM 369 X033 DAP D 1 2.628 -6.190 1.081 1.00 0.00 H +HETATM 370 X034 DAP D 1 3.820 -4.370 1.039 1.00 0.00 C +HETATM 371 X035 DAP D 1 3.036 -3.655 0.712 1.00 0.00 H +HETATM 372 X036 DAP D 1 4.739 -3.936 0.615 1.00 0.00 H +HETATM 373 X037 DAP D 1 -0.155 -0.502 -2.536 1.00 0.00 C +HETATM 374 X038 DAP D 1 -0.751 -1.033 -1.828 1.00 0.00 H +HETATM 375 X039 DAP D 1 0.718 -1.170 -2.660 1.00 0.00 H +HETATM 376 X040 DAP D 1 0.211 0.750 -1.790 1.00 0.00 C +HETATM 377 X041 DAP D 1 -0.703 1.133 -1.323 1.00 0.00 H +HETATM 378 X042 DAP D 1 0.858 0.492 -0.959 1.00 0.00 H +HETATM 379 X043 DAP D 1 0.971 1.785 -2.620 1.00 0.00 C +HETATM 380 X044 DAP D 1 1.536 1.259 -3.425 1.00 0.00 H +HETATM 381 X045 DAP D 1 0.220 2.385 -3.197 1.00 0.00 H +HETATM 382 X046 DAP D 1 1.801 2.761 -1.795 1.00 0.00 C +HETATM 383 X047 DAP D 1 2.334 3.287 -2.627 1.00 0.00 H +HETATM 384 X048 DAP D 1 2.609 2.227 -1.318 1.00 0.00 H +HETATM 385 X049 DAP D 1 1.241 3.439 -1.117 1.00 0.00 H +HETATM 386 X050 DAP D 1 3.965 -4.246 2.503 1.00 0.00 C +HETATM 387 X051 DAP D 1 3.916 -5.194 3.212 1.00 0.00 O +HETATM 388 X052 DAP D 1 4.127 -2.950 2.799 1.00 0.00 O +HETATM 389 X053 DAP D 1 4.395 -2.557 4.177 1.00 0.00 C +HETATM 390 X054 DAP D 1 4.830 -1.585 4.077 1.00 0.00 H +HETATM 391 X055 DAP D 1 5.081 -3.256 4.649 1.00 0.00 H +HETATM 392 X056 DAP D 1 3.074 -2.555 4.814 1.00 0.00 C +HETATM 393 X057 DAP D 1 2.398 -2.433 3.981 1.00 0.00 H +HETATM 394 X058 DAP D 1 2.910 -1.382 5.798 1.00 0.00 C +HETATM 395 X059 DAP D 1 3.062 -0.466 5.253 1.00 0.00 H +HETATM 396 X060 DAP D 1 3.569 -1.474 6.724 1.00 0.00 H +HETATM 397 X061 DAP D 1 1.540 -1.381 6.184 1.00 0.00 O +HETATM 398 X062 DAP D 1 0.881 -0.600 7.390 1.00 0.00 P +HETATM 399 X063 DAP D 1 1.941 -0.710 8.605 1.00 0.00 O +HETATM 400 X064 DAP D 1 1.922 -1.747 9.589 1.00 0.00 C +HETATM 401 X065 DAP D 1 1.137 -1.724 10.320 1.00 0.00 H +HETATM 402 X066 DAP D 1 2.860 -1.594 10.093 1.00 0.00 H +HETATM 403 X067 DAP D 1 1.988 -3.178 8.941 1.00 0.00 C +HETATM 404 X068 DAP D 1 2.559 -3.123 8.013 1.00 0.00 H +HETATM 405 X069 DAP D 1 2.448 -3.925 9.591 1.00 0.00 H +HETATM 406 X070 DAP D 1 0.600 -3.667 8.568 1.00 0.00 N +HETATM 407 X071 DAP D 1 0.582 -4.424 8.027 1.00 0.00 H +HETATM 408 X072 DAP D 1 -0.024 -3.865 9.341 1.00 0.00 H +HETATM 409 X073 DAP D 1 0.039 -2.910 8.062 1.00 0.00 H +HETATM 410 X074 DAP D 1 -0.288 -1.366 7.777 1.00 0.00 O +HETATM 411 X075 DAP D 1 0.698 0.838 7.085 1.00 0.00 O +HETATM 412 X076 DAP D 1 3.019 -3.804 5.552 1.00 0.00 O +HETATM 413 X077 DAP D 1 1.824 -4.449 5.774 1.00 0.00 C +HETATM 414 X078 DAP D 1 1.664 -5.121 6.755 1.00 0.00 O +HETATM 415 X079 DAP D 1 -1.233 -5.955 -2.508 1.00 0.00 C +HETATM 416 X080 DAP D 1 -1.889 -5.324 -3.144 1.00 0.00 H +HETATM 417 X081 DAP D 1 -1.956 -6.333 -1.759 1.00 0.00 H +HETATM 418 X082 DAP D 1 -0.675 -7.053 -3.324 1.00 0.00 C +HETATM 419 X083 DAP D 1 0.268 -6.691 -3.835 1.00 0.00 H +HETATM 420 X084 DAP D 1 -1.221 -8.255 -3.601 1.00 0.00 C +HETATM 421 X085 DAP D 1 -0.756 -8.899 -4.304 1.00 0.00 H +HETATM 422 X086 DAP D 1 -2.551 -8.800 -3.163 1.00 0.00 C +HETATM 423 X087 DAP D 1 -3.393 -8.267 -3.633 1.00 0.00 H +HETATM 424 X088 DAP D 1 -2.653 -9.853 -3.489 1.00 0.00 H +HETATM 425 X089 DAP D 1 -2.597 -8.881 -1.665 1.00 0.00 C +HETATM 426 X090 DAP D 1 -3.636 -8.623 -1.304 1.00 0.00 H +HETATM 427 X091 DAP D 1 -1.654 -9.129 -0.744 1.00 0.00 C +HETATM 428 X092 DAP D 1 -1.936 -9.013 0.290 1.00 0.00 H +HETATM 429 X093 DAP D 1 -0.275 -9.670 -1.042 1.00 0.00 C +HETATM 430 X094 DAP D 1 0.388 -8.787 -1.114 1.00 0.00 H +HETATM 431 X095 DAP D 1 -0.243 -10.165 -2.021 1.00 0.00 H +HETATM 432 X096 DAP D 1 0.196 -10.631 -0.020 1.00 0.00 C +HETATM 433 X097 DAP D 1 -0.132 -11.637 -0.146 1.00 0.00 H +HETATM 434 X098 DAP D 1 1.091 -10.403 0.907 1.00 0.00 C +HETATM 435 X099 DAP D 1 1.331 -11.285 1.571 1.00 0.00 H +HETATM 436 X100 DAP D 1 1.806 -9.141 1.124 1.00 0.00 C +HETATM 437 X101 DAP D 1 2.471 -8.849 0.309 1.00 0.00 H +HETATM 438 X102 DAP D 1 2.564 -9.213 1.898 1.00 0.00 H +HETATM 439 X103 DAP D 1 0.928 -8.031 1.419 1.00 0.00 C +HETATM 440 X104 DAP D 1 0.437 -7.508 0.585 1.00 0.00 H +HETATM 441 X105 DAP D 1 0.846 -7.493 2.644 1.00 0.00 C +HETATM 442 X106 DAP D 1 1.389 -7.906 3.480 1.00 0.00 H +HETATM 443 X107 DAP D 1 0.054 -6.243 2.953 1.00 0.00 C +HETATM 444 X108 DAP D 1 -0.386 -5.907 1.987 1.00 0.00 H +HETATM 445 X109 DAP D 1 -0.730 -6.526 3.611 1.00 0.00 H +HETATM 446 X110 DAP D 1 0.986 -5.170 3.521 1.00 0.00 C +HETATM 447 X111 DAP D 1 1.062 -5.906 4.288 1.00 0.00 H +HETATM 448 X112 DAP D 1 0.180 -4.529 3.081 1.00 0.00 H +HETATM 449 X113 DAP D 1 0.771 -4.294 4.706 1.00 0.00 C +HETATM 450 X114 DAP D 1 0.664 -3.221 4.439 1.00 0.00 H +HETATM 451 X115 DAP D 1 -0.156 -4.639 5.169 1.00 0.00 H +HETATM 452 X116 DAP D 1 -0.232 -5.157 -1.688 1.00 0.00 C +HETATM 453 X117 DAP D 1 0.267 -5.889 -1.001 1.00 0.00 H +HETATM 454 X118 DAP D 1 0.595 -4.816 -2.240 1.00 0.00 H +HETATM 455 X119 DAP D 1 -0.714 -4.023 -0.766 1.00 0.00 C +HETATM 456 X120 DAP D 1 -1.599 -4.405 -0.329 1.00 0.00 H +HETATM 457 X121 DAP D 1 -1.007 -3.239 -1.438 1.00 0.00 H +HETATM 458 X122 DAP D 1 0.373 -3.509 0.211 1.00 0.00 C +HETATM 459 X123 DAP D 1 0.854 -4.200 0.831 1.00 0.00 H +HETATM 460 X124 DAP D 1 1.204 -3.122 -0.369 1.00 0.00 H +HETATM 461 X125 DAP D 1 -0.199 -2.408 1.045 1.00 0.00 C +HETATM 462 X126 DAP D 1 0.517 -2.278 1.885 1.00 0.00 H +HETATM 463 X127 DAP D 1 -1.079 -2.730 1.519 1.00 0.00 H +HETATM 464 X128 DAP D 1 -0.290 -1.489 0.491 1.00 0.00 H +TER 465 DAP D 1 +HETATM 466 X000 DAP E 1 4.910 6.644 -4.055 1.00 0.00 C +HETATM 467 X001 DAP E 1 4.840 6.788 -5.092 1.00 0.00 H +HETATM 468 X002 DAP E 1 3.940 6.073 -3.934 1.00 0.00 H +HETATM 469 X003 DAP E 1 6.042 5.783 -3.682 1.00 0.00 C +HETATM 470 X004 DAP E 1 6.908 6.316 -3.264 1.00 0.00 H +HETATM 471 X005 DAP E 1 6.159 4.479 -3.852 1.00 0.00 C +HETATM 472 X006 DAP E 1 7.026 3.953 -3.333 1.00 0.00 H +HETATM 473 X007 DAP E 1 5.104 3.596 -4.342 1.00 0.00 C +HETATM 474 X008 DAP E 1 5.320 3.356 -5.384 1.00 0.00 H +HETATM 475 X009 DAP E 1 4.047 3.935 -4.322 1.00 0.00 H +HETATM 476 X010 DAP E 1 5.027 2.287 -3.639 1.00 0.00 C +HETATM 477 X011 DAP E 1 4.895 1.428 -4.279 1.00 0.00 H +HETATM 478 X012 DAP E 1 4.925 2.071 -2.305 1.00 0.00 C +HETATM 479 X013 DAP E 1 4.776 1.064 -1.947 1.00 0.00 H +HETATM 480 X014 DAP E 1 5.453 3.007 -1.244 1.00 0.00 C +HETATM 481 X015 DAP E 1 6.413 3.369 -1.511 1.00 0.00 H +HETATM 482 X016 DAP E 1 5.615 2.369 -0.419 1.00 0.00 H +HETATM 483 X017 DAP E 1 4.569 4.204 -1.042 1.00 0.00 C +HETATM 484 X018 DAP E 1 4.249 4.714 -1.891 1.00 0.00 H +HETATM 485 X019 DAP E 1 4.142 4.761 0.126 1.00 0.00 C +HETATM 486 X020 DAP E 1 3.558 5.633 0.147 1.00 0.00 H +HETATM 487 X021 DAP E 1 4.511 4.250 1.469 1.00 0.00 C +HETATM 488 X022 DAP E 1 5.021 3.277 1.408 1.00 0.00 H +HETATM 489 X023 DAP E 1 3.581 4.124 1.995 1.00 0.00 H +HETATM 490 X024 DAP E 1 5.373 5.201 2.283 1.00 0.00 C +HETATM 491 X025 DAP E 1 4.755 5.981 2.825 1.00 0.00 H +HETATM 492 X026 DAP E 1 6.710 5.310 2.298 1.00 0.00 C +HETATM 493 X027 DAP E 1 7.196 6.131 2.857 1.00 0.00 H +HETATM 494 X028 DAP E 1 7.695 4.512 1.602 1.00 0.00 C +HETATM 495 X029 DAP E 1 8.503 5.255 1.291 1.00 0.00 H +HETATM 496 X030 DAP E 1 7.327 3.975 0.726 1.00 0.00 H +HETATM 497 X031 DAP E 1 8.408 3.479 2.532 1.00 0.00 C +HETATM 498 X032 DAP E 1 8.110 3.477 3.551 1.00 0.00 H +HETATM 499 X033 DAP E 1 9.394 4.011 2.564 1.00 0.00 H +HETATM 500 X034 DAP E 1 8.694 2.063 1.944 1.00 0.00 C +HETATM 501 X035 DAP E 1 8.782 2.129 0.905 1.00 0.00 H +HETATM 502 X036 DAP E 1 9.574 1.563 2.297 1.00 0.00 H +HETATM 503 X037 DAP E 1 4.813 7.946 -3.338 1.00 0.00 C +HETATM 504 X038 DAP E 1 5.721 8.589 -3.461 1.00 0.00 H +HETATM 505 X039 DAP E 1 4.141 8.653 -3.779 1.00 0.00 H +HETATM 506 X040 DAP E 1 4.497 7.933 -1.818 1.00 0.00 C +HETATM 507 X041 DAP E 1 3.938 8.835 -1.474 1.00 0.00 H +HETATM 508 X042 DAP E 1 3.811 7.059 -1.584 1.00 0.00 H +HETATM 509 X043 DAP E 1 5.802 7.667 -1.049 1.00 0.00 C +HETATM 510 X044 DAP E 1 5.903 6.608 -0.884 1.00 0.00 H +HETATM 511 X045 DAP E 1 6.699 7.968 -1.634 1.00 0.00 H +HETATM 512 X046 DAP E 1 5.782 8.257 0.343 1.00 0.00 C +HETATM 513 X047 DAP E 1 4.997 7.746 0.947 1.00 0.00 H +HETATM 514 X048 DAP E 1 5.536 9.266 0.316 1.00 0.00 H +HETATM 515 X049 DAP E 1 6.737 8.263 0.819 1.00 0.00 H +HETATM 516 X050 DAP E 1 7.532 1.116 2.223 1.00 0.00 C +HETATM 517 X051 DAP E 1 7.624 -0.117 2.180 1.00 0.00 O +HETATM 518 X052 DAP E 1 6.440 1.797 2.616 1.00 0.00 O +HETATM 519 X053 DAP E 1 5.668 1.225 3.755 1.00 0.00 C +HETATM 520 X054 DAP E 1 6.280 0.607 4.446 1.00 0.00 H +HETATM 521 X055 DAP E 1 4.993 0.440 3.366 1.00 0.00 H +HETATM 522 X056 DAP E 1 5.041 2.456 4.445 1.00 0.00 C +HETATM 523 X057 DAP E 1 5.196 3.397 3.873 1.00 0.00 H +HETATM 524 X058 DAP E 1 5.535 2.679 5.894 1.00 0.00 C +HETATM 525 X059 DAP E 1 6.624 2.838 5.963 1.00 0.00 H +HETATM 526 X060 DAP E 1 5.013 3.576 6.211 1.00 0.00 H +HETATM 527 X061 DAP E 1 5.107 1.577 6.719 1.00 0.00 O +HETATM 528 X062 DAP E 1 5.231 1.624 8.275 1.00 0.00 P +HETATM 529 X063 DAP E 1 4.024 2.684 8.683 1.00 0.00 O +HETATM 530 X064 DAP E 1 2.793 2.517 8.062 1.00 0.00 C +HETATM 531 X065 DAP E 1 2.359 1.687 8.575 1.00 0.00 H +HETATM 532 X066 DAP E 1 2.912 2.170 7.008 1.00 0.00 H +HETATM 533 X067 DAP E 1 1.834 3.724 8.197 1.00 0.00 C +HETATM 534 X068 DAP E 1 1.760 4.008 9.300 1.00 0.00 H +HETATM 535 X069 DAP E 1 0.494 3.312 7.942 1.00 0.00 O +HETATM 536 X070 DAP E 1 0.637 2.427 7.483 1.00 0.00 H +HETATM 537 X071 DAP E 1 2.211 5.018 7.376 1.00 0.00 C +HETATM 538 X072 DAP E 1 3.304 5.238 7.357 1.00 0.00 H +HETATM 539 X073 DAP E 1 1.851 4.825 6.318 1.00 0.00 H +HETATM 540 X074 DAP E 1 6.575 2.204 8.493 1.00 0.00 O +HETATM 541 X075 DAP E 1 4.954 0.265 8.774 1.00 0.00 O +HETATM 542 X076 DAP E 1 3.617 2.249 4.416 1.00 0.00 O +HETATM 543 X077 DAP E 1 2.875 3.401 4.387 1.00 0.00 C +HETATM 544 X078 DAP E 1 3.257 4.558 4.396 1.00 0.00 O +HETATM 545 X079 DAP E 1 1.421 6.111 7.961 1.00 0.00 O +HETATM 546 X080 DAP E 1 0.661 5.580 8.289 1.00 0.00 H +HETATM 547 X081 DAP E 1 1.709 1.354 -6.476 1.00 0.00 C +HETATM 548 X082 DAP E 1 1.149 1.407 -7.366 1.00 0.00 H +HETATM 549 X083 DAP E 1 1.016 1.064 -5.718 1.00 0.00 H +HETATM 550 X084 DAP E 1 2.760 0.275 -6.705 1.00 0.00 C +HETATM 551 X085 DAP E 1 3.107 0.115 -7.770 1.00 0.00 H +HETATM 552 X086 DAP E 1 3.360 -0.573 -5.891 1.00 0.00 C +HETATM 553 X087 DAP E 1 4.025 -1.244 -6.304 1.00 0.00 H +HETATM 554 X088 DAP E 1 3.077 -0.750 -4.470 1.00 0.00 C +HETATM 555 X089 DAP E 1 3.415 0.128 -3.954 1.00 0.00 H +HETATM 556 X090 DAP E 1 2.002 -0.709 -4.281 1.00 0.00 H +HETATM 557 X091 DAP E 1 3.657 -2.025 -3.930 1.00 0.00 C +HETATM 558 X092 DAP E 1 3.860 -2.824 -4.650 1.00 0.00 H +HETATM 559 X093 DAP E 1 3.732 -2.227 -2.555 1.00 0.00 C +HETATM 560 X094 DAP E 1 4.006 -3.156 -2.203 1.00 0.00 H +HETATM 561 X095 DAP E 1 3.420 -1.312 -1.447 1.00 0.00 C +HETATM 562 X096 DAP E 1 2.502 -1.632 -1.007 1.00 0.00 H +HETATM 563 X097 DAP E 1 3.289 -0.297 -1.897 1.00 0.00 H +HETATM 564 X098 DAP E 1 4.534 -1.203 -0.437 1.00 0.00 C +HETATM 565 X099 DAP E 1 5.518 -1.362 -0.850 1.00 0.00 H +HETATM 566 X100 DAP E 1 4.455 -0.781 0.794 1.00 0.00 C +HETATM 567 X101 DAP E 1 5.360 -0.640 1.402 1.00 0.00 H +HETATM 568 X102 DAP E 1 3.223 -0.303 1.466 1.00 0.00 C +HETATM 569 X103 DAP E 1 3.218 -0.553 2.568 1.00 0.00 H +HETATM 570 X104 DAP E 1 2.422 -0.803 1.003 1.00 0.00 H +HETATM 571 X105 DAP E 1 3.051 1.199 1.252 1.00 0.00 C +HETATM 572 X106 DAP E 1 3.882 1.665 0.788 1.00 0.00 H +HETATM 573 X107 DAP E 1 1.982 1.898 1.590 1.00 0.00 C +HETATM 574 X108 DAP E 1 2.059 2.980 1.498 1.00 0.00 H +HETATM 575 X109 DAP E 1 0.856 1.445 2.449 1.00 0.00 C +HETATM 576 X110 DAP E 1 -0.097 1.842 2.033 1.00 0.00 H +HETATM 577 X111 DAP E 1 0.817 0.371 2.353 1.00 0.00 H +HETATM 578 X112 DAP E 1 0.999 1.630 3.944 1.00 0.00 C +HETATM 579 X113 DAP E 1 1.516 0.824 4.476 1.00 0.00 H +HETATM 580 X114 DAP E 1 -0.022 1.431 4.337 1.00 0.00 H +HETATM 581 X115 DAP E 1 1.400 3.120 4.270 1.00 0.00 C +HETATM 582 X116 DAP E 1 1.075 3.820 3.489 1.00 0.00 H +HETATM 583 X117 DAP E 1 0.936 3.482 5.192 1.00 0.00 H +HETATM 584 X118 DAP E 1 2.413 2.629 -6.047 1.00 0.00 C +HETATM 585 X119 DAP E 1 2.722 2.389 -5.020 1.00 0.00 H +HETATM 586 X120 DAP E 1 3.331 2.724 -6.599 1.00 0.00 H +HETATM 587 X121 DAP E 1 1.469 3.836 -6.035 1.00 0.00 C +HETATM 588 X122 DAP E 1 1.072 3.931 -7.028 1.00 0.00 H +HETATM 589 X123 DAP E 1 0.613 3.507 -5.424 1.00 0.00 H +HETATM 590 X124 DAP E 1 2.176 5.142 -5.611 1.00 0.00 C +HETATM 591 X125 DAP E 1 2.319 5.213 -4.563 1.00 0.00 H +HETATM 592 X126 DAP E 1 3.245 5.081 -6.019 1.00 0.00 H +HETATM 593 X127 DAP E 1 1.438 6.355 -6.057 1.00 0.00 C +HETATM 594 X128 DAP E 1 1.905 7.257 -5.644 1.00 0.00 H +HETATM 595 X129 DAP E 1 0.403 6.457 -5.772 1.00 0.00 H +HETATM 596 X130 DAP E 1 1.564 6.610 -7.136 1.00 0.00 H +TER 597 DAP E 1 +HETATM 598 X000 DAP F 1 9.315 2.866 -4.416 1.00 0.00 C +HETATM 599 X001 DAP F 1 8.876 3.715 -4.920 1.00 0.00 H +HETATM 600 X002 DAP F 1 8.545 2.160 -4.104 1.00 0.00 H +HETATM 601 X003 DAP F 1 10.210 2.193 -5.378 1.00 0.00 C +HETATM 602 X004 DAP F 1 10.874 2.891 -5.882 1.00 0.00 H +HETATM 603 X005 DAP F 1 10.323 0.899 -5.646 1.00 0.00 C +HETATM 604 X006 DAP F 1 11.048 0.665 -6.414 1.00 0.00 H +HETATM 605 X007 DAP F 1 9.594 -0.279 -5.101 1.00 0.00 C +HETATM 606 X008 DAP F 1 9.560 -0.449 -3.991 1.00 0.00 H +HETATM 607 X009 DAP F 1 10.094 -1.144 -5.407 1.00 0.00 H +HETATM 608 X010 DAP F 1 8.263 -0.355 -5.673 1.00 0.00 C +HETATM 609 X011 DAP F 1 8.204 -0.268 -6.735 1.00 0.00 H +HETATM 610 X012 DAP F 1 7.130 -0.686 -4.966 1.00 0.00 C +HETATM 611 X013 DAP F 1 6.196 -0.753 -5.485 1.00 0.00 H +HETATM 612 X014 DAP F 1 6.978 -0.764 -3.463 1.00 0.00 C +HETATM 613 X015 DAP F 1 7.344 -1.686 -3.016 1.00 0.00 H +HETATM 614 X016 DAP F 1 5.946 -0.748 -3.178 1.00 0.00 H +HETATM 615 X017 DAP F 1 7.521 0.391 -2.680 1.00 0.00 C +HETATM 616 X018 DAP F 1 7.218 1.395 -3.028 1.00 0.00 H +HETATM 617 X019 DAP F 1 8.204 0.375 -1.551 1.00 0.00 C +HETATM 618 X020 DAP F 1 8.556 1.313 -1.187 1.00 0.00 H +HETATM 619 X021 DAP F 1 8.872 -0.716 -0.825 1.00 0.00 C +HETATM 620 X022 DAP F 1 8.769 -1.612 -1.366 1.00 0.00 H +HETATM 621 X023 DAP F 1 8.368 -0.813 0.126 1.00 0.00 H +HETATM 622 X024 DAP F 1 10.386 -0.401 -0.639 1.00 0.00 C +HETATM 623 X025 DAP F 1 10.867 0.005 -1.524 1.00 0.00 H +HETATM 624 X026 DAP F 1 11.077 -0.591 0.426 1.00 0.00 C +HETATM 625 X027 DAP F 1 12.158 -0.393 0.505 1.00 0.00 H +HETATM 626 X028 DAP F 1 10.479 -1.139 1.685 1.00 0.00 C +HETATM 627 X029 DAP F 1 9.509 -1.539 1.591 1.00 0.00 H +HETATM 628 X030 DAP F 1 10.583 -0.379 2.492 1.00 0.00 H +HETATM 629 X031 DAP F 1 11.570 -2.121 2.086 1.00 0.00 C +HETATM 630 X032 DAP F 1 11.367 -2.299 3.134 1.00 0.00 H +HETATM 631 X033 DAP F 1 12.599 -1.645 2.164 1.00 0.00 H +HETATM 632 X034 DAP F 1 11.751 -3.445 1.348 1.00 0.00 C +HETATM 633 X035 DAP F 1 11.398 -3.349 0.303 1.00 0.00 H +HETATM 634 X036 DAP F 1 12.803 -3.687 1.249 1.00 0.00 H +HETATM 635 X037 DAP F 1 10.051 3.379 -3.112 1.00 0.00 C +HETATM 636 X038 DAP F 1 10.302 2.556 -2.413 1.00 0.00 H +HETATM 637 X039 DAP F 1 10.992 3.875 -3.346 1.00 0.00 H +HETATM 638 X040 DAP F 1 9.351 4.443 -2.382 1.00 0.00 C +HETATM 639 X041 DAP F 1 9.026 4.997 -3.227 1.00 0.00 H +HETATM 640 X042 DAP F 1 8.437 4.069 -1.850 1.00 0.00 H +HETATM 641 X043 DAP F 1 10.165 5.378 -1.434 1.00 0.00 C +HETATM 642 X044 DAP F 1 10.324 4.751 -0.560 1.00 0.00 H +HETATM 643 X045 DAP F 1 11.093 5.685 -1.890 1.00 0.00 H +HETATM 644 X046 DAP F 1 9.396 6.585 -0.937 1.00 0.00 C +HETATM 645 X047 DAP F 1 10.106 7.205 -0.294 1.00 0.00 H +HETATM 646 X048 DAP F 1 8.478 6.250 -0.455 1.00 0.00 H +HETATM 647 X049 DAP F 1 9.054 7.211 -1.837 1.00 0.00 H +HETATM 648 X050 DAP F 1 11.046 -4.603 2.031 1.00 0.00 C +HETATM 649 X051 DAP F 1 11.526 -5.690 2.185 1.00 0.00 O +HETATM 650 X052 DAP F 1 9.813 -4.272 2.401 1.00 0.00 O +HETATM 651 X053 DAP F 1 9.122 -4.941 3.470 1.00 0.00 C +HETATM 652 X054 DAP F 1 9.480 -4.615 4.450 1.00 0.00 H +HETATM 653 X055 DAP F 1 9.270 -5.987 3.408 1.00 0.00 H +HETATM 654 X056 DAP F 1 7.618 -4.624 3.465 1.00 0.00 C +HETATM 655 X057 DAP F 1 7.461 -3.575 3.347 1.00 0.00 H +HETATM 656 X058 DAP F 1 6.918 -5.141 4.751 1.00 0.00 C +HETATM 657 X059 DAP F 1 7.459 -5.962 5.218 1.00 0.00 H +HETATM 658 X060 DAP F 1 5.883 -5.410 4.444 1.00 0.00 H +HETATM 659 X061 DAP F 1 6.775 -4.061 5.663 1.00 0.00 O +HETATM 660 X062 DAP F 1 7.954 -3.618 6.688 1.00 0.00 P +HETATM 661 X063 DAP F 1 8.849 -2.689 5.690 1.00 0.00 O +HETATM 662 X064 DAP F 1 8.504 -1.415 5.209 1.00 0.00 C +HETATM 663 X065 DAP F 1 7.426 -1.327 4.919 1.00 0.00 H +HETATM 664 X066 DAP F 1 9.157 -1.264 4.385 1.00 0.00 H +HETATM 665 X067 DAP F 1 8.856 -0.342 6.222 1.00 0.00 C +HETATM 666 X068 DAP F 1 9.710 -0.717 6.844 1.00 0.00 H +HETATM 667 X069 DAP F 1 7.758 -0.008 7.160 1.00 0.00 N +HETATM 668 X070 DAP F 1 6.854 -0.036 6.697 1.00 0.00 H +HETATM 669 X071 DAP F 1 7.592 -0.792 7.825 1.00 0.00 H +HETATM 670 X072 DAP F 1 7.851 0.807 7.779 1.00 0.00 H +HETATM 671 X073 DAP F 1 9.464 0.850 5.516 1.00 0.00 C +HETATM 672 X074 DAP F 1 8.744 -4.830 6.931 1.00 0.00 O +HETATM 673 X075 DAP F 1 7.339 -2.781 7.752 1.00 0.00 O +HETATM 674 X076 DAP F 1 6.961 -5.335 2.339 1.00 0.00 O +HETATM 675 X077 DAP F 1 7.250 -5.153 1.045 1.00 0.00 C +HETATM 676 X078 DAP F 1 7.432 -6.106 0.311 1.00 0.00 O +HETATM 677 X079 DAP F 1 8.657 1.566 4.928 1.00 0.00 O +HETATM 678 X080 DAP F 1 10.678 1.092 5.557 1.00 0.00 O +HETATM 679 X081 DAP F 1 5.954 0.151 -8.264 1.00 0.00 C +HETATM 680 X082 DAP F 1 4.978 0.155 -8.702 1.00 0.00 H +HETATM 681 X083 DAP F 1 5.756 0.282 -7.161 1.00 0.00 H +HETATM 682 X084 DAP F 1 6.542 -1.177 -8.347 1.00 0.00 C +HETATM 683 X085 DAP F 1 7.541 -1.345 -7.971 1.00 0.00 H +HETATM 684 X086 DAP F 1 5.975 -2.242 -8.947 1.00 0.00 C +HETATM 685 X087 DAP F 1 6.386 -3.232 -8.900 1.00 0.00 H +HETATM 686 X088 DAP F 1 4.650 -2.223 -9.641 1.00 0.00 C +HETATM 687 X089 DAP F 1 4.600 -2.962 -10.500 1.00 0.00 H +HETATM 688 X090 DAP F 1 4.557 -1.263 -10.130 1.00 0.00 H +HETATM 689 X091 DAP F 1 3.440 -2.464 -8.765 1.00 0.00 C +HETATM 690 X092 DAP F 1 2.691 -1.710 -8.963 1.00 0.00 H +HETATM 691 X093 DAP F 1 3.350 -3.400 -7.770 1.00 0.00 C +HETATM 692 X094 DAP F 1 2.387 -3.492 -7.205 1.00 0.00 H +HETATM 693 X095 DAP F 1 4.347 -4.490 -7.499 1.00 0.00 C +HETATM 694 X096 DAP F 1 4.764 -4.737 -8.438 1.00 0.00 H +HETATM 695 X097 DAP F 1 3.855 -5.374 -7.063 1.00 0.00 H +HETATM 696 X098 DAP F 1 5.398 -4.125 -6.449 1.00 0.00 C +HETATM 697 X099 DAP F 1 5.763 -3.130 -6.469 1.00 0.00 H +HETATM 698 X100 DAP F 1 5.932 -4.889 -5.528 1.00 0.00 C +HETATM 699 X101 DAP F 1 5.718 -5.941 -5.362 1.00 0.00 H +HETATM 700 X102 DAP F 1 6.815 -4.291 -4.420 1.00 0.00 C +HETATM 701 X103 DAP F 1 6.087 -3.718 -3.815 1.00 0.00 H +HETATM 702 X104 DAP F 1 7.555 -3.530 -4.761 1.00 0.00 H +HETATM 703 X105 DAP F 1 7.457 -5.443 -3.687 1.00 0.00 C +HETATM 704 X106 DAP F 1 7.222 -6.376 -4.089 1.00 0.00 H +HETATM 705 X107 DAP F 1 7.961 -5.391 -2.476 1.00 0.00 C +HETATM 706 X108 DAP F 1 8.310 -6.362 -2.094 1.00 0.00 H +HETATM 707 X109 DAP F 1 8.265 -4.150 -1.762 1.00 0.00 C +HETATM 708 X110 DAP F 1 9.123 -4.269 -1.097 1.00 0.00 H +HETATM 709 X111 DAP F 1 8.544 -3.456 -2.499 1.00 0.00 H +HETATM 710 X112 DAP F 1 7.073 -3.594 -0.908 1.00 0.00 C +HETATM 711 X113 DAP F 1 6.059 -3.951 -1.197 1.00 0.00 H +HETATM 712 X114 DAP F 1 6.916 -2.560 -1.150 1.00 0.00 H +HETATM 713 X115 DAP F 1 7.281 -3.726 0.633 1.00 0.00 C +HETATM 714 X116 DAP F 1 8.195 -3.188 1.012 1.00 0.00 H +HETATM 715 X117 DAP F 1 6.602 -3.187 1.310 1.00 0.00 H +HETATM 716 X118 DAP F 1 6.956 1.149 -8.904 1.00 0.00 C +HETATM 717 X119 DAP F 1 7.940 0.818 -8.745 1.00 0.00 H +HETATM 718 X120 DAP F 1 6.901 1.050 -10.032 1.00 0.00 H +HETATM 719 X121 DAP F 1 6.846 2.639 -8.604 1.00 0.00 C +HETATM 720 X122 DAP F 1 6.759 2.699 -7.510 1.00 0.00 H +HETATM 721 X123 DAP F 1 7.783 3.181 -8.923 1.00 0.00 H +HETATM 722 X124 DAP F 1 5.480 3.229 -8.984 1.00 0.00 C +HETATM 723 X125 DAP F 1 5.395 3.150 -10.057 1.00 0.00 H +HETATM 724 X126 DAP F 1 4.713 2.622 -8.431 1.00 0.00 H +HETATM 725 X127 DAP F 1 5.227 4.707 -8.631 1.00 0.00 C +HETATM 726 X128 DAP F 1 5.735 5.399 -9.281 1.00 0.00 H +HETATM 727 X129 DAP F 1 5.592 4.870 -7.661 1.00 0.00 H +HETATM 728 X130 DAP F 1 4.185 4.923 -8.701 1.00 0.00 H +TER 729 DAP F 1 +ENDMDL +MODEL 3 +HETATM 1 X000 CHL A 1 -7.208 -7.479 2.848 1.00 0.00 C +HETATM 2 X001 CHL A 1 -6.368 -6.823 2.548 1.00 0.00 H +HETATM 3 X002 CHL A 1 -7.505 -8.198 2.037 1.00 0.00 H +HETATM 4 X003 CHL A 1 -6.755 -8.335 3.995 1.00 0.00 C +HETATM 5 X004 CHL A 1 -7.501 -8.978 4.287 1.00 0.00 H +HETATM 6 X005 CHL A 1 -5.885 -8.915 3.566 1.00 0.00 H +HETATM 7 X006 CHL A 1 -6.233 -7.465 5.111 1.00 0.00 C +HETATM 8 X007 CHL A 1 -5.469 -6.822 4.694 1.00 0.00 H +HETATM 9 X008 CHL A 1 -7.452 -6.635 5.587 1.00 0.00 C +HETATM 10 X009 CHL A 1 -8.177 -7.263 6.134 1.00 0.00 H +HETATM 11 X010 CHL A 1 -7.157 -5.959 6.371 1.00 0.00 H +HETATM 12 X011 CHL A 1 -8.217 -5.882 4.482 1.00 0.00 C +HETATM 13 X012 CHL A 1 -8.610 -4.603 4.736 1.00 0.00 C +HETATM 14 X013 CHL A 1 -8.505 -4.161 5.703 1.00 0.00 H +HETATM 15 X014 CHL A 1 -9.253 -3.689 3.742 1.00 0.00 C +HETATM 16 X015 CHL A 1 -10.200 -3.215 4.067 1.00 0.00 H +HETATM 17 X016 CHL A 1 -8.445 -2.867 3.600 1.00 0.00 H +HETATM 18 X017 CHL A 1 -9.475 -4.233 2.406 1.00 0.00 C +HETATM 19 X018 CHL A 1 -10.484 -4.637 2.419 1.00 0.00 H +HETATM 20 X019 CHL A 1 -8.544 -5.410 2.032 1.00 0.00 C +HETATM 21 X020 CHL A 1 -7.554 -4.962 2.082 1.00 0.00 H +HETATM 22 X021 CHL A 1 -8.489 -6.508 3.100 1.00 0.00 C +HETATM 23 X022 CHL A 1 -8.592 -5.899 0.576 1.00 0.00 C +HETATM 24 X023 CHL A 1 -7.872 -6.655 0.340 1.00 0.00 H +HETATM 25 X024 CHL A 1 -9.600 -6.329 0.490 1.00 0.00 H +HETATM 26 X025 CHL A 1 -8.658 -4.748 -0.418 1.00 0.00 C +HETATM 27 X026 CHL A 1 -7.733 -4.242 -0.415 1.00 0.00 H +HETATM 28 X027 CHL A 1 -8.792 -5.154 -1.399 1.00 0.00 H +HETATM 29 X028 CHL A 1 -9.712 -3.696 -0.137 1.00 0.00 C +HETATM 30 X029 CHL A 1 -9.439 -3.144 1.281 1.00 0.00 C +HETATM 31 X030 CHL A 1 -8.375 -2.806 1.190 1.00 0.00 H +HETATM 32 X031 CHL A 1 -10.247 -1.868 1.468 1.00 0.00 C +HETATM 33 X032 CHL A 1 -11.245 -1.972 1.865 1.00 0.00 H +HETATM 34 X033 CHL A 1 -9.667 -1.130 2.068 1.00 0.00 H +HETATM 35 X034 CHL A 1 -10.339 -1.308 0.018 1.00 0.00 C +HETATM 36 X035 CHL A 1 -11.385 -1.084 -0.263 1.00 0.00 H +HETATM 37 X036 CHL A 1 -9.828 -0.332 -0.133 1.00 0.00 H +HETATM 38 X037 CHL A 1 -9.608 -2.344 -0.937 1.00 0.00 C +HETATM 39 X038 CHL A 1 -8.555 -2.077 -0.991 1.00 0.00 H +HETATM 40 X039 CHL A 1 -11.157 -4.318 -0.292 1.00 0.00 C +HETATM 41 X040 CHL A 1 -11.897 -3.582 -0.302 1.00 0.00 H +HETATM 42 X041 CHL A 1 -11.387 -5.075 0.561 1.00 0.00 H +HETATM 43 X042 CHL A 1 -11.160 -4.712 -1.284 1.00 0.00 H +HETATM 44 X043 CHL A 1 -9.792 -7.329 3.143 1.00 0.00 C +HETATM 45 X044 CHL A 1 -9.706 -8.097 3.909 1.00 0.00 H +HETATM 46 X045 CHL A 1 -9.941 -7.730 2.119 1.00 0.00 H +HETATM 47 X046 CHL A 1 -10.694 -6.700 3.385 1.00 0.00 H +HETATM 48 X047 CHL A 1 -9.961 -2.307 -2.452 1.00 0.00 C +HETATM 49 X048 CHL A 1 -10.983 -2.633 -2.592 1.00 0.00 H +HETATM 50 X049 CHL A 1 -9.143 -3.269 -3.386 1.00 0.00 C +HETATM 51 X050 CHL A 1 -9.398 -3.249 -4.493 1.00 0.00 H +HETATM 52 X051 CHL A 1 -9.279 -4.345 -3.049 1.00 0.00 H +HETATM 53 X052 CHL A 1 -8.045 -3.067 -3.251 1.00 0.00 H +HETATM 54 X053 CHL A 1 -10.002 -0.892 -2.975 1.00 0.00 C +HETATM 55 X054 CHL A 1 -10.909 -0.467 -2.550 1.00 0.00 H +HETATM 56 X055 CHL A 1 -9.216 -0.325 -2.526 1.00 0.00 H +HETATM 57 X056 CHL A 1 -9.938 -0.651 -4.549 1.00 0.00 C +HETATM 58 X057 CHL A 1 -9.198 -1.270 -4.882 1.00 0.00 H +HETATM 59 X058 CHL A 1 -10.934 -0.965 -4.966 1.00 0.00 H +HETATM 60 X059 CHL A 1 -9.636 0.824 -4.884 1.00 0.00 C +HETATM 61 X060 CHL A 1 -8.567 0.936 -4.609 1.00 0.00 H +HETATM 62 X061 CHL A 1 -9.643 0.984 -5.980 1.00 0.00 H +HETATM 63 X062 CHL A 1 -10.470 2.041 -4.308 1.00 0.00 C +HETATM 64 X063 CHL A 1 -10.453 1.869 -3.199 1.00 0.00 H +HETATM 65 X064 CHL A 1 -11.882 2.087 -4.902 1.00 0.00 C +HETATM 66 X065 CHL A 1 -12.475 2.755 -4.319 1.00 0.00 H +HETATM 67 X066 CHL A 1 -12.298 1.093 -4.935 1.00 0.00 H +HETATM 68 X067 CHL A 1 -11.843 2.469 -5.912 1.00 0.00 H +HETATM 69 X068 CHL A 1 -9.730 3.315 -4.466 1.00 0.00 C +HETATM 70 X069 CHL A 1 -8.659 3.093 -4.389 1.00 0.00 H +HETATM 71 X070 CHL A 1 -10.002 4.143 -3.728 1.00 0.00 H +HETATM 72 X071 CHL A 1 -9.844 3.747 -5.428 1.00 0.00 H +HETATM 73 X072 CHL A 1 -5.761 -8.328 6.193 1.00 0.00 O +HETATM 74 X073 CHL A 1 -4.795 -8.232 6.358 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 X000 DAP B 1 -2.133 6.198 -6.409 1.00 0.00 C +HETATM 77 X001 DAP B 1 -1.314 6.591 -7.019 1.00 0.00 H +HETATM 78 X002 DAP B 1 -3.102 6.236 -6.911 1.00 0.00 H +HETATM 79 X003 DAP B 1 -1.782 4.802 -6.061 1.00 0.00 C +HETATM 80 X004 DAP B 1 -1.048 4.603 -5.345 1.00 0.00 H +HETATM 81 X005 DAP B 1 -2.280 3.795 -6.697 1.00 0.00 C +HETATM 82 X006 DAP B 1 -3.000 3.860 -7.469 1.00 0.00 H +HETATM 83 X007 DAP B 1 -1.940 2.397 -6.336 1.00 0.00 C +HETATM 84 X008 DAP B 1 -1.013 2.270 -5.888 1.00 0.00 H +HETATM 85 X009 DAP B 1 -1.655 1.831 -7.282 1.00 0.00 H +HETATM 86 X010 DAP B 1 -3.007 1.591 -5.595 1.00 0.00 C +HETATM 87 X011 DAP B 1 -3.476 0.790 -6.082 1.00 0.00 H +HETATM 88 X012 DAP B 1 -3.421 1.820 -4.367 1.00 0.00 C +HETATM 89 X013 DAP B 1 -4.185 1.210 -3.855 1.00 0.00 H +HETATM 90 X014 DAP B 1 -3.100 3.010 -3.563 1.00 0.00 C +HETATM 91 X015 DAP B 1 -2.101 3.275 -3.788 1.00 0.00 H +HETATM 92 X016 DAP B 1 -3.075 2.716 -2.498 1.00 0.00 H +HETATM 93 X017 DAP B 1 -4.066 4.067 -3.875 1.00 0.00 C +HETATM 94 X018 DAP B 1 -4.044 4.206 -4.916 1.00 0.00 H +HETATM 95 X019 DAP B 1 -4.843 4.808 -3.065 1.00 0.00 C +HETATM 96 X020 DAP B 1 -5.472 5.620 -3.367 1.00 0.00 H +HETATM 97 X021 DAP B 1 -4.823 4.743 -1.570 1.00 0.00 C +HETATM 98 X022 DAP B 1 -4.251 3.883 -1.217 1.00 0.00 H +HETATM 99 X023 DAP B 1 -5.866 4.552 -1.118 1.00 0.00 H +HETATM 100 X024 DAP B 1 -4.157 5.968 -1.014 1.00 0.00 C +HETATM 101 X025 DAP B 1 -3.124 6.101 -1.297 1.00 0.00 H +HETATM 102 X026 DAP B 1 -4.659 6.934 -0.225 1.00 0.00 C +HETATM 103 X027 DAP B 1 -4.098 7.775 0.171 1.00 0.00 H +HETATM 104 X028 DAP B 1 -6.073 7.102 0.205 1.00 0.00 C +HETATM 105 X029 DAP B 1 -6.767 6.621 -0.513 1.00 0.00 H +HETATM 106 X030 DAP B 1 -6.378 8.133 0.198 1.00 0.00 H +HETATM 107 X031 DAP B 1 -6.260 6.508 1.577 1.00 0.00 C +HETATM 108 X032 DAP B 1 -6.073 5.431 1.481 1.00 0.00 H +HETATM 109 X033 DAP B 1 -7.290 6.588 1.759 1.00 0.00 H +HETATM 110 X034 DAP B 1 -5.458 7.233 2.704 1.00 0.00 C +HETATM 111 X035 DAP B 1 -4.351 7.086 2.649 1.00 0.00 H +HETATM 112 X036 DAP B 1 -5.627 8.297 2.682 1.00 0.00 H +HETATM 113 X037 DAP B 1 -2.209 7.044 -5.103 1.00 0.00 C +HETATM 114 X038 DAP B 1 -3.007 6.629 -4.507 1.00 0.00 H +HETATM 115 X039 DAP B 1 -1.450 6.888 -4.399 1.00 0.00 H +HETATM 116 X040 DAP B 1 -2.369 8.539 -5.297 1.00 0.00 C +HETATM 117 X041 DAP B 1 -1.580 8.929 -5.939 1.00 0.00 H +HETATM 118 X042 DAP B 1 -3.304 8.599 -5.811 1.00 0.00 H +HETATM 119 X043 DAP B 1 -2.444 9.429 -3.995 1.00 0.00 C +HETATM 120 X044 DAP B 1 -1.450 9.475 -3.471 1.00 0.00 H +HETATM 121 X045 DAP B 1 -2.812 10.409 -4.370 1.00 0.00 H +HETATM 122 X046 DAP B 1 -3.489 8.837 -3.011 1.00 0.00 C +HETATM 123 X047 DAP B 1 -3.144 7.975 -2.473 1.00 0.00 H +HETATM 124 X048 DAP B 1 -4.508 8.627 -3.470 1.00 0.00 H +HETATM 125 X049 DAP B 1 -3.910 9.560 -2.225 1.00 0.00 H +HETATM 126 X050 DAP B 1 -5.941 6.778 4.058 1.00 0.00 C +HETATM 127 X051 DAP B 1 -6.966 7.216 4.593 1.00 0.00 O +HETATM 128 X052 DAP B 1 -5.277 5.694 4.474 1.00 0.00 O +HETATM 129 X053 DAP B 1 -5.710 4.691 5.495 1.00 0.00 C +HETATM 130 X054 DAP B 1 -5.698 5.069 6.416 1.00 0.00 H +HETATM 131 X055 DAP B 1 -5.010 3.807 5.534 1.00 0.00 H +HETATM 132 X056 DAP B 1 -7.168 4.233 5.201 1.00 0.00 C +HETATM 133 X057 DAP B 1 -7.906 5.007 5.293 1.00 0.00 H +HETATM 134 X058 DAP B 1 -7.559 3.061 6.109 1.00 0.00 C +HETATM 135 X059 DAP B 1 -8.487 2.613 5.792 1.00 0.00 H +HETATM 136 X060 DAP B 1 -7.779 3.418 7.106 1.00 0.00 H +HETATM 137 X061 DAP B 1 -6.569 2.061 6.096 1.00 0.00 O +HETATM 138 X062 DAP B 1 -5.624 1.736 7.375 1.00 0.00 P +HETATM 139 X063 DAP B 1 -6.433 0.990 8.379 1.00 0.00 O +HETATM 140 X064 DAP B 1 -6.081 0.147 8.082 1.00 0.00 H +HETATM 141 X065 DAP B 1 -5.029 2.916 8.006 1.00 0.00 O +HETATM 142 X066 DAP B 1 -4.767 0.582 7.175 1.00 0.00 O +HETATM 143 X067 DAP B 1 -7.204 3.908 3.764 1.00 0.00 O +HETATM 144 X068 DAP B 1 -8.445 3.724 3.218 1.00 0.00 C +HETATM 145 X069 DAP B 1 -9.493 3.707 3.829 1.00 0.00 O +HETATM 146 X070 DAP B 1 -6.181 2.672 -6.535 1.00 0.00 C +HETATM 147 X071 DAP B 1 -7.256 2.459 -6.510 1.00 0.00 H +HETATM 148 X072 DAP B 1 -5.853 2.458 -5.538 1.00 0.00 H +HETATM 149 X073 DAP B 1 -5.378 1.911 -7.529 1.00 0.00 C +HETATM 150 X074 DAP B 1 -4.356 2.303 -7.872 1.00 0.00 H +HETATM 151 X075 DAP B 1 -5.834 0.809 -8.140 1.00 0.00 C +HETATM 152 X076 DAP B 1 -5.161 0.302 -8.768 1.00 0.00 H +HETATM 153 X077 DAP B 1 -7.105 0.008 -7.863 1.00 0.00 C +HETATM 154 X078 DAP B 1 -7.850 0.566 -7.261 1.00 0.00 H +HETATM 155 X079 DAP B 1 -7.677 -0.184 -8.756 1.00 0.00 H +HETATM 156 X080 DAP B 1 -6.797 -1.306 -7.247 1.00 0.00 C +HETATM 157 X081 DAP B 1 -7.162 -2.157 -7.770 1.00 0.00 H +HETATM 158 X082 DAP B 1 -6.366 -1.469 -6.014 1.00 0.00 C +HETATM 159 X083 DAP B 1 -6.293 -2.494 -5.666 1.00 0.00 H +HETATM 160 X084 DAP B 1 -5.998 -0.358 -5.080 1.00 0.00 C +HETATM 161 X085 DAP B 1 -6.423 0.629 -5.300 1.00 0.00 H +HETATM 162 X086 DAP B 1 -4.903 -0.262 -4.953 1.00 0.00 H +HETATM 163 X087 DAP B 1 -6.505 -0.727 -3.685 1.00 0.00 C +HETATM 164 X088 DAP B 1 -6.698 -1.790 -3.499 1.00 0.00 H +HETATM 165 X089 DAP B 1 -6.696 0.086 -2.624 1.00 0.00 C +HETATM 166 X090 DAP B 1 -7.128 -0.330 -1.713 1.00 0.00 H +HETATM 167 X091 DAP B 1 -6.385 1.555 -2.552 1.00 0.00 C +HETATM 168 X092 DAP B 1 -6.283 1.980 -3.554 1.00 0.00 H +HETATM 169 X093 DAP B 1 -5.445 1.820 -1.959 1.00 0.00 H +HETATM 170 X094 DAP B 1 -7.457 2.373 -1.951 1.00 0.00 C +HETATM 171 X095 DAP B 1 -7.413 3.398 -2.373 1.00 0.00 H +HETATM 172 X096 DAP B 1 -8.389 2.061 -1.027 1.00 0.00 C +HETATM 173 X097 DAP B 1 -8.361 1.069 -0.595 1.00 0.00 H +HETATM 174 X098 DAP B 1 -9.471 2.902 -0.546 1.00 0.00 C +HETATM 175 X099 DAP B 1 -9.406 3.903 -0.939 1.00 0.00 H +HETATM 176 X100 DAP B 1 -10.414 2.383 -0.895 1.00 0.00 H +HETATM 177 X101 DAP B 1 -9.504 2.897 1.041 1.00 0.00 C +HETATM 178 X102 DAP B 1 -9.539 1.870 1.412 1.00 0.00 H +HETATM 179 X103 DAP B 1 -10.503 3.256 1.304 1.00 0.00 H +HETATM 180 X104 DAP B 1 -8.400 3.822 1.696 1.00 0.00 C +HETATM 181 X105 DAP B 1 -7.433 3.591 1.277 1.00 0.00 H +HETATM 182 X106 DAP B 1 -8.574 4.857 1.461 1.00 0.00 H +HETATM 183 X107 DAP B 1 -6.072 4.193 -6.746 1.00 0.00 C +HETATM 184 X108 DAP B 1 -5.009 4.549 -6.690 1.00 0.00 H +HETATM 185 X109 DAP B 1 -6.499 4.382 -7.780 1.00 0.00 H +HETATM 186 X110 DAP B 1 -6.853 4.940 -5.688 1.00 0.00 C +HETATM 187 X111 DAP B 1 -7.910 4.831 -5.949 1.00 0.00 H +HETATM 188 X112 DAP B 1 -6.940 4.465 -4.764 1.00 0.00 H +HETATM 189 X113 DAP B 1 -6.497 6.399 -5.543 1.00 0.00 C +HETATM 190 X114 DAP B 1 -5.394 6.458 -5.308 1.00 0.00 H +HETATM 191 X115 DAP B 1 -6.619 6.839 -6.515 1.00 0.00 H +HETATM 192 X116 DAP B 1 -7.408 7.286 -4.622 1.00 0.00 C +HETATM 193 X117 DAP B 1 -7.421 6.928 -3.592 1.00 0.00 H +HETATM 194 X118 DAP B 1 -8.444 7.309 -4.979 1.00 0.00 H +HETATM 195 X119 DAP B 1 -6.952 8.314 -4.455 1.00 0.00 H +TER 196 DAP B 1 +HETATM 197 X000 DAP C 1 0.836 7.894 -1.356 1.00 0.00 C +HETATM 198 X001 DAP C 1 1.300 8.825 -1.634 1.00 0.00 H +HETATM 199 X002 DAP C 1 -0.232 8.062 -1.477 1.00 0.00 H +HETATM 200 X003 DAP C 1 1.137 6.786 -2.325 1.00 0.00 C +HETATM 201 X004 DAP C 1 2.057 6.804 -2.779 1.00 0.00 H +HETATM 202 X005 DAP C 1 0.420 5.700 -2.486 1.00 0.00 C +HETATM 203 X006 DAP C 1 0.667 4.831 -3.108 1.00 0.00 H +HETATM 204 X007 DAP C 1 -0.930 5.459 -1.799 1.00 0.00 C +HETATM 205 X008 DAP C 1 -1.583 5.581 -2.629 1.00 0.00 H +HETATM 206 X009 DAP C 1 -1.204 6.255 -1.134 1.00 0.00 H +HETATM 207 X010 DAP C 1 -1.208 4.069 -1.299 1.00 0.00 C +HETATM 208 X011 DAP C 1 -1.038 3.236 -2.069 1.00 0.00 H +HETATM 209 X012 DAP C 1 -1.350 3.656 -0.064 1.00 0.00 C +HETATM 210 X013 DAP C 1 -1.378 2.618 0.190 1.00 0.00 H +HETATM 211 X014 DAP C 1 -1.293 4.569 1.122 1.00 0.00 C +HETATM 212 X015 DAP C 1 -1.146 5.632 0.912 1.00 0.00 H +HETATM 213 X016 DAP C 1 -0.418 4.245 1.795 1.00 0.00 H +HETATM 214 X017 DAP C 1 -2.619 4.576 1.753 1.00 0.00 C +HETATM 215 X018 DAP C 1 -3.398 4.910 1.096 1.00 0.00 H +HETATM 216 X019 DAP C 1 -2.855 4.254 3.047 1.00 0.00 C +HETATM 217 X020 DAP C 1 -3.866 4.127 3.430 1.00 0.00 H +HETATM 218 X021 DAP C 1 -1.908 3.813 4.073 1.00 0.00 C +HETATM 219 X022 DAP C 1 -1.324 4.719 4.399 1.00 0.00 H +HETATM 220 X023 DAP C 1 -1.093 3.323 3.679 1.00 0.00 H +HETATM 221 X024 DAP C 1 -2.423 2.966 5.160 1.00 0.00 C +HETATM 222 X025 DAP C 1 -2.659 3.383 6.146 1.00 0.00 H +HETATM 223 X026 DAP C 1 -2.638 1.659 5.048 1.00 0.00 C +HETATM 224 X027 DAP C 1 -3.034 1.094 5.836 1.00 0.00 H +HETATM 225 X028 DAP C 1 -2.428 0.832 3.847 1.00 0.00 C +HETATM 226 X029 DAP C 1 -1.898 1.342 3.062 1.00 0.00 H +HETATM 227 X030 DAP C 1 -3.477 0.597 3.622 1.00 0.00 H +HETATM 228 X031 DAP C 1 -1.668 -0.493 4.087 1.00 0.00 C +HETATM 229 X032 DAP C 1 -0.581 -0.353 4.339 1.00 0.00 H +HETATM 230 X033 DAP C 1 -1.712 -0.952 3.111 1.00 0.00 H +HETATM 231 X034 DAP C 1 -2.281 -1.308 5.198 1.00 0.00 C +HETATM 232 X035 DAP C 1 -1.951 -0.926 6.190 1.00 0.00 H +HETATM 233 X036 DAP C 1 -3.291 -1.030 5.277 1.00 0.00 H +HETATM 234 X037 DAP C 1 1.174 7.537 0.067 1.00 0.00 C +HETATM 235 X038 DAP C 1 0.757 6.569 0.383 1.00 0.00 H +HETATM 236 X039 DAP C 1 2.314 7.630 0.311 1.00 0.00 H +HETATM 237 X040 DAP C 1 0.512 8.396 1.045 1.00 0.00 C +HETATM 238 X041 DAP C 1 0.701 9.451 0.924 1.00 0.00 H +HETATM 239 X042 DAP C 1 -0.500 8.214 1.011 1.00 0.00 H +HETATM 240 X043 DAP C 1 0.879 8.202 2.540 1.00 0.00 C +HETATM 241 X044 DAP C 1 1.936 8.289 2.610 1.00 0.00 H +HETATM 242 X045 DAP C 1 0.439 9.030 3.127 1.00 0.00 H +HETATM 243 X046 DAP C 1 0.281 6.890 3.090 1.00 0.00 C +HETATM 244 X047 DAP C 1 0.625 6.807 4.091 1.00 0.00 H +HETATM 245 X048 DAP C 1 0.742 6.012 2.572 1.00 0.00 H +HETATM 246 X049 DAP C 1 -0.798 6.819 3.138 1.00 0.00 H +HETATM 247 X050 DAP C 1 -2.110 -2.786 5.080 1.00 0.00 C +HETATM 248 X051 DAP C 1 -1.975 -3.439 4.071 1.00 0.00 O +HETATM 249 X052 DAP C 1 -2.093 -3.377 6.251 1.00 0.00 O +HETATM 250 X053 DAP C 1 -2.701 -4.687 6.352 1.00 0.00 C +HETATM 251 X054 DAP C 1 -2.001 -5.386 6.897 1.00 0.00 H +HETATM 252 X055 DAP C 1 -2.793 -5.047 5.308 1.00 0.00 H +HETATM 253 X056 DAP C 1 -3.993 -4.376 7.073 1.00 0.00 C +HETATM 254 X057 DAP C 1 -4.524 -5.342 6.859 1.00 0.00 H +HETATM 255 X058 DAP C 1 -3.803 -4.191 8.594 1.00 0.00 C +HETATM 256 X059 DAP C 1 -4.104 -5.070 9.071 1.00 0.00 H +HETATM 257 X060 DAP C 1 -4.616 -3.483 8.867 1.00 0.00 H +HETATM 258 X061 DAP C 1 -2.550 -3.750 9.005 1.00 0.00 O +HETATM 259 X062 DAP C 1 -2.463 -3.277 10.524 1.00 0.00 P +HETATM 260 X063 DAP C 1 -2.442 -1.710 10.543 1.00 0.00 O +HETATM 261 X064 DAP C 1 -3.394 -0.877 9.862 1.00 0.00 C +HETATM 262 X065 DAP C 1 -4.392 -1.192 10.049 1.00 0.00 H +HETATM 263 X066 DAP C 1 -3.290 -1.022 8.755 1.00 0.00 H +HETATM 264 X067 DAP C 1 -3.191 0.603 10.082 1.00 0.00 C +HETATM 265 X068 DAP C 1 -3.131 0.915 11.123 1.00 0.00 H +HETATM 266 X069 DAP C 1 -3.957 1.128 9.478 1.00 0.00 H +HETATM 267 X070 DAP C 1 -2.026 1.266 9.479 1.00 0.00 N +HETATM 268 X071 DAP C 1 -0.729 0.685 9.928 1.00 0.00 C +HETATM 269 X072 DAP C 1 -0.829 -0.422 9.790 1.00 0.00 H +HETATM 270 X073 DAP C 1 -0.538 0.831 11.010 1.00 0.00 H +HETATM 271 X074 DAP C 1 0.014 1.144 9.255 1.00 0.00 H +HETATM 272 X075 DAP C 1 -1.971 1.179 8.039 1.00 0.00 C +HETATM 273 X076 DAP C 1 -1.108 1.771 7.760 1.00 0.00 H +HETATM 274 X077 DAP C 1 -2.873 1.689 7.695 1.00 0.00 H +HETATM 275 X078 DAP C 1 -1.956 0.124 7.783 1.00 0.00 H +HETATM 276 X079 DAP C 1 -2.074 2.719 9.933 1.00 0.00 C +HETATM 277 X080 DAP C 1 -3.030 3.180 9.759 1.00 0.00 H +HETATM 278 X081 DAP C 1 -1.349 3.232 9.287 1.00 0.00 H +HETATM 279 X082 DAP C 1 -1.795 2.679 11.000 1.00 0.00 H +HETATM 280 X083 DAP C 1 -1.128 -3.734 10.964 1.00 0.00 O +HETATM 281 X084 DAP C 1 -3.664 -3.609 11.314 1.00 0.00 O +HETATM 282 X085 DAP C 1 -4.596 -3.305 6.400 1.00 0.00 O +HETATM 283 X086 DAP C 1 -5.115 -3.463 5.112 1.00 0.00 C +HETATM 284 X087 DAP C 1 -5.078 -4.544 4.561 1.00 0.00 O +HETATM 285 X088 DAP C 1 -2.788 -0.193 -0.034 1.00 0.00 C +HETATM 286 X089 DAP C 1 -2.453 -1.200 0.220 1.00 0.00 H +HETATM 287 X090 DAP C 1 -1.936 0.470 0.214 1.00 0.00 H +HETATM 288 X091 DAP C 1 -3.191 -0.162 -1.465 1.00 0.00 C +HETATM 289 X092 DAP C 1 -3.260 0.757 -1.942 1.00 0.00 H +HETATM 290 X093 DAP C 1 -3.619 -1.196 -2.189 1.00 0.00 C +HETATM 291 X094 DAP C 1 -3.806 -1.081 -3.244 1.00 0.00 H +HETATM 292 X095 DAP C 1 -3.757 -2.626 -1.706 1.00 0.00 C +HETATM 293 X096 DAP C 1 -3.614 -2.738 -0.605 1.00 0.00 H +HETATM 294 X097 DAP C 1 -3.067 -3.265 -2.243 1.00 0.00 H +HETATM 295 X098 DAP C 1 -5.139 -3.120 -1.899 1.00 0.00 C +HETATM 296 X099 DAP C 1 -5.867 -2.395 -1.885 1.00 0.00 H +HETATM 297 X100 DAP C 1 -5.459 -4.397 -2.055 1.00 0.00 C +HETATM 298 X101 DAP C 1 -6.535 -4.568 -2.033 1.00 0.00 H +HETATM 299 X102 DAP C 1 -4.591 -5.616 -1.783 1.00 0.00 C +HETATM 300 X103 DAP C 1 -3.592 -5.294 -1.548 1.00 0.00 H +HETATM 301 X104 DAP C 1 -4.552 -6.189 -2.688 1.00 0.00 H +HETATM 302 X105 DAP C 1 -5.170 -6.612 -0.875 1.00 0.00 C +HETATM 303 X106 DAP C 1 -6.059 -7.067 -1.175 1.00 0.00 H +HETATM 304 X107 DAP C 1 -4.694 -6.920 0.340 1.00 0.00 C +HETATM 305 X108 DAP C 1 -5.279 -7.603 0.925 1.00 0.00 H +HETATM 306 X109 DAP C 1 -3.446 -6.419 0.930 1.00 0.00 C +HETATM 307 X110 DAP C 1 -2.659 -6.415 0.158 1.00 0.00 H +HETATM 308 X111 DAP C 1 -3.082 -7.287 1.565 1.00 0.00 H +HETATM 309 X112 DAP C 1 -3.581 -5.020 1.554 1.00 0.00 C +HETATM 310 X113 DAP C 1 -2.761 -4.580 2.070 1.00 0.00 H +HETATM 311 X114 DAP C 1 -4.647 -4.304 1.461 1.00 0.00 C +HETATM 312 X115 DAP C 1 -5.565 -4.775 1.088 1.00 0.00 H +HETATM 313 X116 DAP C 1 -4.697 -2.879 1.937 1.00 0.00 C +HETATM 314 X117 DAP C 1 -3.734 -2.563 2.390 1.00 0.00 H +HETATM 315 X118 DAP C 1 -4.893 -2.232 1.060 1.00 0.00 H +HETATM 316 X119 DAP C 1 -5.893 -2.544 2.850 1.00 0.00 C +HETATM 317 X120 DAP C 1 -6.488 -3.449 2.830 1.00 0.00 H +HETATM 318 X121 DAP C 1 -6.508 -1.739 2.571 1.00 0.00 H +HETATM 319 X122 DAP C 1 -5.624 -2.241 4.374 1.00 0.00 C +HETATM 320 X123 DAP C 1 -4.859 -1.499 4.495 1.00 0.00 H +HETATM 321 X124 DAP C 1 -6.575 -2.024 4.828 1.00 0.00 H +HETATM 322 X125 DAP C 1 -3.969 0.114 0.854 1.00 0.00 C +HETATM 323 X126 DAP C 1 -4.827 -0.422 0.443 1.00 0.00 H +HETATM 324 X127 DAP C 1 -3.737 -0.422 1.789 1.00 0.00 H +HETATM 325 X128 DAP C 1 -4.284 1.611 1.082 1.00 0.00 C +HETATM 326 X129 DAP C 1 -4.229 2.151 0.162 1.00 0.00 H +HETATM 327 X130 DAP C 1 -3.501 1.933 1.767 1.00 0.00 H +HETATM 328 X131 DAP C 1 -5.615 1.846 1.630 1.00 0.00 C +HETATM 329 X132 DAP C 1 -5.543 2.810 2.059 1.00 0.00 H +HETATM 330 X133 DAP C 1 -6.277 1.968 0.792 1.00 0.00 H +HETATM 331 X134 DAP C 1 -6.048 1.095 2.900 1.00 0.00 C +HETATM 332 X135 DAP C 1 -5.683 1.653 3.727 1.00 0.00 H +HETATM 333 X136 DAP C 1 -5.719 0.088 3.152 1.00 0.00 H +HETATM 334 X137 DAP C 1 -7.095 1.070 2.962 1.00 0.00 H +TER 335 DAP C 1 +HETATM 336 X000 DAP D 1 -0.644 -0.373 -3.690 1.00 0.00 C +HETATM 337 X001 DAP D 1 -0.127 0.361 -4.324 1.00 0.00 H +HETATM 338 X002 DAP D 1 -1.633 0.129 -3.577 1.00 0.00 H +HETATM 339 X003 DAP D 1 -0.835 -1.669 -4.472 1.00 0.00 C +HETATM 340 X004 DAP D 1 -1.217 -2.535 -4.002 1.00 0.00 H +HETATM 341 X005 DAP D 1 -0.604 -1.647 -5.760 1.00 0.00 C +HETATM 342 X006 DAP D 1 -0.380 -0.670 -6.161 1.00 0.00 H +HETATM 343 X007 DAP D 1 -0.864 -2.691 -6.767 1.00 0.00 C +HETATM 344 X008 DAP D 1 0.101 -2.917 -7.357 1.00 0.00 H +HETATM 345 X009 DAP D 1 -1.507 -2.233 -7.552 1.00 0.00 H +HETATM 346 X010 DAP D 1 -1.463 -3.952 -6.208 1.00 0.00 C +HETATM 347 X011 DAP D 1 -2.543 -3.957 -6.215 1.00 0.00 H +HETATM 348 X012 DAP D 1 -0.839 -5.069 -5.874 1.00 0.00 C +HETATM 349 X013 DAP D 1 -1.378 -5.896 -5.566 1.00 0.00 H +HETATM 350 X014 DAP D 1 0.615 -5.382 -5.908 1.00 0.00 C +HETATM 351 X015 DAP D 1 1.130 -5.240 -6.849 1.00 0.00 H +HETATM 352 X016 DAP D 1 0.732 -6.383 -5.510 1.00 0.00 H +HETATM 353 X017 DAP D 1 1.303 -4.465 -4.942 1.00 0.00 C +HETATM 354 X018 DAP D 1 0.891 -3.444 -4.860 1.00 0.00 H +HETATM 355 X019 DAP D 1 2.305 -4.878 -4.114 1.00 0.00 C +HETATM 356 X020 DAP D 1 2.811 -4.207 -3.418 1.00 0.00 H +HETATM 357 X021 DAP D 1 2.948 -6.222 -4.123 1.00 0.00 C +HETATM 358 X022 DAP D 1 3.278 -6.380 -5.142 1.00 0.00 H +HETATM 359 X023 DAP D 1 2.285 -7.016 -3.840 1.00 0.00 H +HETATM 360 X024 DAP D 1 4.171 -6.199 -3.207 1.00 0.00 C +HETATM 361 X025 DAP D 1 5.108 -6.214 -3.771 1.00 0.00 H +HETATM 362 X026 DAP D 1 4.292 -6.235 -1.885 1.00 0.00 C +HETATM 363 X027 DAP D 1 5.319 -6.240 -1.442 1.00 0.00 H +HETATM 364 X028 DAP D 1 3.263 -6.004 -0.877 1.00 0.00 C +HETATM 365 X029 DAP D 1 2.516 -6.911 -0.813 1.00 0.00 H +HETATM 366 X030 DAP D 1 2.618 -5.177 -1.293 1.00 0.00 H +HETATM 367 X031 DAP D 1 3.630 -5.721 0.583 1.00 0.00 C +HETATM 368 X032 DAP D 1 4.441 -6.464 0.799 1.00 0.00 H +HETATM 369 X033 DAP D 1 2.816 -6.019 1.253 1.00 0.00 H +HETATM 370 X034 DAP D 1 3.901 -4.275 0.938 1.00 0.00 C +HETATM 371 X035 DAP D 1 3.066 -3.675 0.734 1.00 0.00 H +HETATM 372 X036 DAP D 1 4.654 -3.786 0.397 1.00 0.00 H +HETATM 373 X037 DAP D 1 0.026 -0.587 -2.346 1.00 0.00 C +HETATM 374 X038 DAP D 1 -0.709 -1.048 -1.704 1.00 0.00 H +HETATM 375 X039 DAP D 1 0.792 -1.359 -2.499 1.00 0.00 H +HETATM 376 X040 DAP D 1 0.483 0.709 -1.666 1.00 0.00 C +HETATM 377 X041 DAP D 1 -0.368 1.224 -1.149 1.00 0.00 H +HETATM 378 X042 DAP D 1 1.180 0.471 -0.880 1.00 0.00 H +HETATM 379 X043 DAP D 1 0.972 1.828 -2.679 1.00 0.00 C +HETATM 380 X044 DAP D 1 1.580 1.374 -3.426 1.00 0.00 H +HETATM 381 X045 DAP D 1 0.169 2.192 -3.322 1.00 0.00 H +HETATM 382 X046 DAP D 1 1.858 2.865 -2.014 1.00 0.00 C +HETATM 383 X047 DAP D 1 2.435 3.334 -2.803 1.00 0.00 H +HETATM 384 X048 DAP D 1 2.542 2.514 -1.299 1.00 0.00 H +HETATM 385 X049 DAP D 1 1.289 3.634 -1.491 1.00 0.00 H +HETATM 386 X050 DAP D 1 4.182 -4.181 2.440 1.00 0.00 C +HETATM 387 X051 DAP D 1 4.100 -5.105 3.242 1.00 0.00 O +HETATM 388 X052 DAP D 1 4.585 -2.909 2.755 1.00 0.00 O +HETATM 389 X053 DAP D 1 4.661 -2.622 4.177 1.00 0.00 C +HETATM 390 X054 DAP D 1 5.149 -1.625 4.348 1.00 0.00 H +HETATM 391 X055 DAP D 1 5.230 -3.420 4.714 1.00 0.00 H +HETATM 392 X056 DAP D 1 3.181 -2.680 4.740 1.00 0.00 C +HETATM 393 X057 DAP D 1 2.557 -2.766 3.828 1.00 0.00 H +HETATM 394 X058 DAP D 1 2.773 -1.404 5.538 1.00 0.00 C +HETATM 395 X059 DAP D 1 2.810 -0.457 5.055 1.00 0.00 H +HETATM 396 X060 DAP D 1 3.490 -1.285 6.425 1.00 0.00 H +HETATM 397 X061 DAP D 1 1.430 -1.630 5.996 1.00 0.00 O +HETATM 398 X062 DAP D 1 0.954 -0.733 7.299 1.00 0.00 P +HETATM 399 X063 DAP D 1 2.077 -0.992 8.454 1.00 0.00 O +HETATM 400 X064 DAP D 1 1.959 -1.773 9.610 1.00 0.00 C +HETATM 401 X065 DAP D 1 1.110 -1.471 10.231 1.00 0.00 H +HETATM 402 X066 DAP D 1 2.967 -1.724 10.115 1.00 0.00 H +HETATM 403 X067 DAP D 1 1.865 -3.231 9.222 1.00 0.00 C +HETATM 404 X068 DAP D 1 2.522 -3.407 8.408 1.00 0.00 H +HETATM 405 X069 DAP D 1 2.167 -3.762 10.083 1.00 0.00 H +HETATM 406 X070 DAP D 1 0.535 -3.719 8.722 1.00 0.00 N +HETATM 407 X071 DAP D 1 0.499 -4.601 8.276 1.00 0.00 H +HETATM 408 X072 DAP D 1 -0.162 -3.713 9.467 1.00 0.00 H +HETATM 409 X073 DAP D 1 0.101 -3.086 8.060 1.00 0.00 H +HETATM 410 X074 DAP D 1 -0.275 -1.449 7.769 1.00 0.00 O +HETATM 411 X075 DAP D 1 0.863 0.674 6.899 1.00 0.00 O +HETATM 412 X076 DAP D 1 3.114 -3.891 5.583 1.00 0.00 O +HETATM 413 X077 DAP D 1 2.001 -4.632 5.716 1.00 0.00 C +HETATM 414 X078 DAP D 1 1.885 -5.393 6.650 1.00 0.00 O +HETATM 415 X079 DAP D 1 -1.276 -5.984 -2.436 1.00 0.00 C +HETATM 416 X080 DAP D 1 -1.507 -5.123 -3.085 1.00 0.00 H +HETATM 417 X081 DAP D 1 -2.072 -6.433 -1.813 1.00 0.00 H +HETATM 418 X082 DAP D 1 -0.693 -7.145 -3.147 1.00 0.00 C +HETATM 419 X083 DAP D 1 0.385 -7.033 -3.331 1.00 0.00 H +HETATM 420 X084 DAP D 1 -1.212 -8.319 -3.439 1.00 0.00 C +HETATM 421 X085 DAP D 1 -0.557 -9.078 -3.776 1.00 0.00 H +HETATM 422 X086 DAP D 1 -2.609 -8.741 -3.174 1.00 0.00 C +HETATM 423 X087 DAP D 1 -3.290 -7.897 -3.360 1.00 0.00 H +HETATM 424 X088 DAP D 1 -2.860 -9.565 -3.845 1.00 0.00 H +HETATM 425 X089 DAP D 1 -2.787 -9.157 -1.744 1.00 0.00 C +HETATM 426 X090 DAP D 1 -3.827 -8.932 -1.336 1.00 0.00 H +HETATM 427 X091 DAP D 1 -1.864 -9.578 -0.858 1.00 0.00 C +HETATM 428 X092 DAP D 1 -2.254 -9.935 0.065 1.00 0.00 H +HETATM 429 X093 DAP D 1 -0.435 -9.970 -0.985 1.00 0.00 C +HETATM 430 X094 DAP D 1 0.220 -9.138 -1.135 1.00 0.00 H +HETATM 431 X095 DAP D 1 -0.348 -10.553 -1.873 1.00 0.00 H +HETATM 432 X096 DAP D 1 0.044 -10.728 0.225 1.00 0.00 C +HETATM 433 X097 DAP D 1 -0.572 -11.573 0.374 1.00 0.00 H +HETATM 434 X098 DAP D 1 1.058 -10.530 1.105 1.00 0.00 C +HETATM 435 X099 DAP D 1 1.240 -11.313 1.925 1.00 0.00 H +HETATM 436 X100 DAP D 1 1.929 -9.342 1.266 1.00 0.00 C +HETATM 437 X101 DAP D 1 2.609 -9.288 0.416 1.00 0.00 H +HETATM 438 X102 DAP D 1 2.585 -9.499 2.195 1.00 0.00 H +HETATM 439 X103 DAP D 1 1.176 -8.038 1.495 1.00 0.00 C +HETATM 440 X104 DAP D 1 0.845 -7.594 0.591 1.00 0.00 H +HETATM 441 X105 DAP D 1 0.935 -7.584 2.733 1.00 0.00 C +HETATM 442 X106 DAP D 1 1.291 -8.099 3.583 1.00 0.00 H +HETATM 443 X107 DAP D 1 0.020 -6.427 3.093 1.00 0.00 C +HETATM 444 X108 DAP D 1 -0.494 -6.131 2.160 1.00 0.00 H +HETATM 445 X109 DAP D 1 -0.737 -6.669 3.832 1.00 0.00 H +HETATM 446 X110 DAP D 1 0.919 -5.172 3.515 1.00 0.00 C +HETATM 447 X111 DAP D 1 1.220 -5.886 4.240 1.00 0.00 H +HETATM 448 X112 DAP D 1 -0.028 -4.631 3.306 1.00 0.00 H +HETATM 449 X113 DAP D 1 0.816 -4.404 4.826 1.00 0.00 C +HETATM 450 X114 DAP D 1 0.635 -3.322 4.639 1.00 0.00 H +HETATM 451 X115 DAP D 1 -0.032 -4.768 5.422 1.00 0.00 H +HETATM 452 X116 DAP D 1 -0.217 -5.475 -1.400 1.00 0.00 C +HETATM 453 X117 DAP D 1 -0.005 -6.279 -0.714 1.00 0.00 H +HETATM 454 X118 DAP D 1 0.732 -5.318 -1.834 1.00 0.00 H +HETATM 455 X119 DAP D 1 -0.777 -4.274 -0.619 1.00 0.00 C +HETATM 456 X120 DAP D 1 -1.652 -4.549 -0.014 1.00 0.00 H +HETATM 457 X121 DAP D 1 -1.150 -3.429 -1.244 1.00 0.00 H +HETATM 458 X122 DAP D 1 0.241 -3.702 0.352 1.00 0.00 C +HETATM 459 X123 DAP D 1 0.694 -4.494 0.911 1.00 0.00 H +HETATM 460 X124 DAP D 1 1.020 -3.234 -0.321 1.00 0.00 H +HETATM 461 X125 DAP D 1 -0.244 -2.549 1.315 1.00 0.00 C +HETATM 462 X126 DAP D 1 0.443 -2.378 2.172 1.00 0.00 H +HETATM 463 X127 DAP D 1 -1.209 -2.844 1.705 1.00 0.00 H +HETATM 464 X128 DAP D 1 -0.372 -1.636 0.702 1.00 0.00 H +TER 465 DAP D 1 +HETATM 466 X000 DAP E 1 5.111 6.818 -4.352 1.00 0.00 C +HETATM 467 X001 DAP E 1 5.379 7.056 -5.382 1.00 0.00 H +HETATM 468 X002 DAP E 1 4.224 6.168 -4.527 1.00 0.00 H +HETATM 469 X003 DAP E 1 6.209 5.947 -3.810 1.00 0.00 C +HETATM 470 X004 DAP E 1 6.948 6.461 -3.186 1.00 0.00 H +HETATM 471 X005 DAP E 1 6.212 4.643 -3.796 1.00 0.00 C +HETATM 472 X006 DAP E 1 7.030 4.183 -3.326 1.00 0.00 H +HETATM 473 X007 DAP E 1 5.228 3.709 -4.396 1.00 0.00 C +HETATM 474 X008 DAP E 1 5.649 3.530 -5.376 1.00 0.00 H +HETATM 475 X009 DAP E 1 4.243 4.123 -4.506 1.00 0.00 H +HETATM 476 X010 DAP E 1 5.043 2.423 -3.711 1.00 0.00 C +HETATM 477 X011 DAP E 1 4.833 1.572 -4.349 1.00 0.00 H +HETATM 478 X012 DAP E 1 4.983 2.158 -2.347 1.00 0.00 C +HETATM 479 X013 DAP E 1 4.760 1.134 -2.084 1.00 0.00 H +HETATM 480 X014 DAP E 1 5.423 3.123 -1.281 1.00 0.00 C +HETATM 481 X015 DAP E 1 6.394 3.402 -1.588 1.00 0.00 H +HETATM 482 X016 DAP E 1 5.497 2.579 -0.333 1.00 0.00 H +HETATM 483 X017 DAP E 1 4.577 4.335 -1.154 1.00 0.00 C +HETATM 484 X018 DAP E 1 4.254 4.859 -1.964 1.00 0.00 H +HETATM 485 X019 DAP E 1 4.053 4.846 -0.001 1.00 0.00 C +HETATM 486 X020 DAP E 1 3.489 5.766 -0.082 1.00 0.00 H +HETATM 487 X021 DAP E 1 4.238 4.475 1.490 1.00 0.00 C +HETATM 488 X022 DAP E 1 4.621 3.449 1.646 1.00 0.00 H +HETATM 489 X023 DAP E 1 3.232 4.568 1.911 1.00 0.00 H +HETATM 490 X024 DAP E 1 5.186 5.407 2.199 1.00 0.00 C +HETATM 491 X025 DAP E 1 4.616 6.127 2.885 1.00 0.00 H +HETATM 492 X026 DAP E 1 6.522 5.403 2.160 1.00 0.00 C +HETATM 493 X027 DAP E 1 7.022 6.186 2.701 1.00 0.00 H +HETATM 494 X028 DAP E 1 7.366 4.419 1.508 1.00 0.00 C +HETATM 495 X029 DAP E 1 7.938 4.990 0.715 1.00 0.00 H +HETATM 496 X030 DAP E 1 6.785 3.610 1.055 1.00 0.00 H +HETATM 497 X031 DAP E 1 8.415 3.706 2.331 1.00 0.00 C +HETATM 498 X032 DAP E 1 8.200 3.813 3.398 1.00 0.00 H +HETATM 499 X033 DAP E 1 9.330 4.319 2.179 1.00 0.00 H +HETATM 500 X034 DAP E 1 8.657 2.210 1.836 1.00 0.00 C +HETATM 501 X035 DAP E 1 8.540 2.124 0.762 1.00 0.00 H +HETATM 502 X036 DAP E 1 9.648 1.919 2.010 1.00 0.00 H +HETATM 503 X037 DAP E 1 4.772 8.020 -3.482 1.00 0.00 C +HETATM 504 X038 DAP E 1 5.636 8.766 -3.439 1.00 0.00 H +HETATM 505 X039 DAP E 1 4.073 8.635 -3.980 1.00 0.00 H +HETATM 506 X040 DAP E 1 4.375 7.763 -2.026 1.00 0.00 C +HETATM 507 X041 DAP E 1 3.538 8.363 -1.677 1.00 0.00 H +HETATM 508 X042 DAP E 1 3.900 6.765 -2.040 1.00 0.00 H +HETATM 509 X043 DAP E 1 5.574 7.766 -1.036 1.00 0.00 C +HETATM 510 X044 DAP E 1 5.955 6.794 -1.006 1.00 0.00 H +HETATM 511 X045 DAP E 1 6.478 8.329 -1.306 1.00 0.00 H +HETATM 512 X046 DAP E 1 5.220 8.140 0.343 1.00 0.00 C +HETATM 513 X047 DAP E 1 4.451 7.510 0.817 1.00 0.00 H +HETATM 514 X048 DAP E 1 5.000 9.130 0.483 1.00 0.00 H +HETATM 515 X049 DAP E 1 6.126 8.031 0.942 1.00 0.00 H +HETATM 516 X050 DAP E 1 7.689 1.222 2.454 1.00 0.00 C +HETATM 517 X051 DAP E 1 7.816 -0.014 2.597 1.00 0.00 O +HETATM 518 X052 DAP E 1 6.493 1.816 2.723 1.00 0.00 O +HETATM 519 X053 DAP E 1 5.823 1.306 3.897 1.00 0.00 C +HETATM 520 X054 DAP E 1 6.593 0.924 4.556 1.00 0.00 H +HETATM 521 X055 DAP E 1 5.085 0.548 3.756 1.00 0.00 H +HETATM 522 X056 DAP E 1 5.102 2.424 4.568 1.00 0.00 C +HETATM 523 X057 DAP E 1 5.405 3.286 3.947 1.00 0.00 H +HETATM 524 X058 DAP E 1 5.431 2.791 6.007 1.00 0.00 C +HETATM 525 X059 DAP E 1 6.489 3.149 6.111 1.00 0.00 H +HETATM 526 X060 DAP E 1 4.788 3.615 6.333 1.00 0.00 H +HETATM 527 X061 DAP E 1 5.365 1.638 6.792 1.00 0.00 O +HETATM 528 X062 DAP E 1 5.359 1.801 8.401 1.00 0.00 P +HETATM 529 X063 DAP E 1 4.195 2.841 8.631 1.00 0.00 O +HETATM 530 X064 DAP E 1 2.916 2.437 8.279 1.00 0.00 C +HETATM 531 X065 DAP E 1 2.537 1.617 8.879 1.00 0.00 H +HETATM 532 X066 DAP E 1 2.989 2.222 7.211 1.00 0.00 H +HETATM 533 X067 DAP E 1 1.830 3.571 8.512 1.00 0.00 C +HETATM 534 X068 DAP E 1 1.825 3.906 9.551 1.00 0.00 H +HETATM 535 X069 DAP E 1 0.571 3.120 8.026 1.00 0.00 O +HETATM 536 X070 DAP E 1 0.763 2.303 7.482 1.00 0.00 H +HETATM 537 X071 DAP E 1 2.175 4.704 7.613 1.00 0.00 C +HETATM 538 X072 DAP E 1 3.071 5.156 7.924 1.00 0.00 H +HETATM 539 X073 DAP E 1 2.276 4.328 6.528 1.00 0.00 H +HETATM 540 X074 DAP E 1 6.646 2.326 8.778 1.00 0.00 O +HETATM 541 X075 DAP E 1 4.899 0.489 8.787 1.00 0.00 O +HETATM 542 X076 DAP E 1 3.675 2.300 4.388 1.00 0.00 O +HETATM 543 X077 DAP E 1 2.874 3.318 4.343 1.00 0.00 C +HETATM 544 X078 DAP E 1 3.288 4.416 4.456 1.00 0.00 O +HETATM 545 X079 DAP E 1 1.090 5.592 7.661 1.00 0.00 O +HETATM 546 X080 DAP E 1 0.294 5.132 7.551 1.00 0.00 H +HETATM 547 X081 DAP E 1 1.797 1.255 -6.632 1.00 0.00 C +HETATM 548 X082 DAP E 1 1.157 1.437 -7.530 1.00 0.00 H +HETATM 549 X083 DAP E 1 1.073 0.850 -5.874 1.00 0.00 H +HETATM 550 X084 DAP E 1 2.836 0.258 -6.886 1.00 0.00 C +HETATM 551 X085 DAP E 1 3.200 0.196 -7.947 1.00 0.00 H +HETATM 552 X086 DAP E 1 3.333 -0.665 -6.015 1.00 0.00 C +HETATM 553 X087 DAP E 1 4.013 -1.369 -6.386 1.00 0.00 H +HETATM 554 X088 DAP E 1 2.950 -0.783 -4.574 1.00 0.00 C +HETATM 555 X089 DAP E 1 3.360 0.127 -4.092 1.00 0.00 H +HETATM 556 X090 DAP E 1 1.852 -0.919 -4.492 1.00 0.00 H +HETATM 557 X091 DAP E 1 3.498 -1.954 -3.771 1.00 0.00 C +HETATM 558 X092 DAP E 1 3.805 -2.819 -4.401 1.00 0.00 H +HETATM 559 X093 DAP E 1 3.728 -2.078 -2.496 1.00 0.00 C +HETATM 560 X094 DAP E 1 4.081 -2.963 -2.109 1.00 0.00 H +HETATM 561 X095 DAP E 1 3.413 -1.141 -1.395 1.00 0.00 C +HETATM 562 X096 DAP E 1 2.625 -1.571 -0.835 1.00 0.00 H +HETATM 563 X097 DAP E 1 3.153 -0.149 -1.746 1.00 0.00 H +HETATM 564 X098 DAP E 1 4.619 -1.090 -0.504 1.00 0.00 C +HETATM 565 X099 DAP E 1 5.543 -1.311 -1.023 1.00 0.00 H +HETATM 566 X100 DAP E 1 4.626 -0.719 0.791 1.00 0.00 C +HETATM 567 X101 DAP E 1 5.552 -0.686 1.423 1.00 0.00 H +HETATM 568 X102 DAP E 1 3.449 -0.192 1.456 1.00 0.00 C +HETATM 569 X103 DAP E 1 3.672 -0.193 2.528 1.00 0.00 H +HETATM 570 X104 DAP E 1 2.625 -0.794 1.283 1.00 0.00 H +HETATM 571 X105 DAP E 1 3.104 1.191 0.979 1.00 0.00 C +HETATM 572 X106 DAP E 1 3.901 1.687 0.502 1.00 0.00 H +HETATM 573 X107 DAP E 1 1.930 1.898 1.231 1.00 0.00 C +HETATM 574 X108 DAP E 1 1.876 2.914 0.840 1.00 0.00 H +HETATM 575 X109 DAP E 1 0.860 1.356 2.039 1.00 0.00 C +HETATM 576 X110 DAP E 1 -0.052 1.961 1.899 1.00 0.00 H +HETATM 577 X111 DAP E 1 0.585 0.338 1.825 1.00 0.00 H +HETATM 578 X112 DAP E 1 1.226 1.547 3.526 1.00 0.00 C +HETATM 579 X113 DAP E 1 2.059 0.893 3.707 1.00 0.00 H +HETATM 580 X114 DAP E 1 0.410 1.161 4.131 1.00 0.00 H +HETATM 581 X115 DAP E 1 1.469 3.027 4.047 1.00 0.00 C +HETATM 582 X116 DAP E 1 1.122 3.788 3.337 1.00 0.00 H +HETATM 583 X117 DAP E 1 0.847 3.199 4.941 1.00 0.00 H +HETATM 584 X118 DAP E 1 2.488 2.533 -6.206 1.00 0.00 C +HETATM 585 X119 DAP E 1 2.906 2.386 -5.158 1.00 0.00 H +HETATM 586 X120 DAP E 1 3.375 2.683 -6.820 1.00 0.00 H +HETATM 587 X121 DAP E 1 1.603 3.748 -6.262 1.00 0.00 C +HETATM 588 X122 DAP E 1 1.265 3.936 -7.270 1.00 0.00 H +HETATM 589 X123 DAP E 1 0.732 3.686 -5.527 1.00 0.00 H +HETATM 590 X124 DAP E 1 2.298 5.045 -5.677 1.00 0.00 C +HETATM 591 X125 DAP E 1 2.375 4.997 -4.605 1.00 0.00 H +HETATM 592 X126 DAP E 1 3.296 5.257 -6.157 1.00 0.00 H +HETATM 593 X127 DAP E 1 1.601 6.364 -5.937 1.00 0.00 C +HETATM 594 X128 DAP E 1 2.236 7.251 -5.912 1.00 0.00 H +HETATM 595 X129 DAP E 1 0.805 6.541 -5.245 1.00 0.00 H +HETATM 596 X130 DAP E 1 1.307 6.429 -6.956 1.00 0.00 H +TER 597 DAP E 1 +HETATM 598 X000 DAP F 1 9.330 3.192 -4.683 1.00 0.00 C +HETATM 599 X001 DAP F 1 8.663 3.959 -5.162 1.00 0.00 H +HETATM 600 X002 DAP F 1 8.643 2.489 -4.115 1.00 0.00 H +HETATM 601 X003 DAP F 1 10.113 2.520 -5.820 1.00 0.00 C +HETATM 602 X004 DAP F 1 10.719 3.186 -6.437 1.00 0.00 H +HETATM 603 X005 DAP F 1 10.044 1.156 -6.037 1.00 0.00 C +HETATM 604 X006 DAP F 1 10.719 0.721 -6.752 1.00 0.00 H +HETATM 605 X007 DAP F 1 9.344 0.163 -5.181 1.00 0.00 C +HETATM 606 X008 DAP F 1 9.440 0.470 -4.096 1.00 0.00 H +HETATM 607 X009 DAP F 1 9.920 -0.757 -5.046 1.00 0.00 H +HETATM 608 X010 DAP F 1 7.964 -0.126 -5.629 1.00 0.00 C +HETATM 609 X011 DAP F 1 7.874 -0.071 -6.707 1.00 0.00 H +HETATM 610 X012 DAP F 1 7.000 -0.575 -4.835 1.00 0.00 C +HETATM 611 X013 DAP F 1 6.053 -0.844 -5.284 1.00 0.00 H +HETATM 612 X014 DAP F 1 6.978 -0.733 -3.354 1.00 0.00 C +HETATM 613 X015 DAP F 1 7.504 -1.691 -3.179 1.00 0.00 H +HETATM 614 X016 DAP F 1 5.942 -0.906 -3.153 1.00 0.00 H +HETATM 615 X017 DAP F 1 7.503 0.430 -2.642 1.00 0.00 C +HETATM 616 X018 DAP F 1 7.037 1.372 -3.009 1.00 0.00 H +HETATM 617 X019 DAP F 1 8.356 0.451 -1.638 1.00 0.00 C +HETATM 618 X020 DAP F 1 8.644 1.403 -1.252 1.00 0.00 H +HETATM 619 X021 DAP F 1 9.083 -0.585 -0.922 1.00 0.00 C +HETATM 620 X022 DAP F 1 9.063 -1.448 -1.567 1.00 0.00 H +HETATM 621 X023 DAP F 1 8.566 -0.764 0.012 1.00 0.00 H +HETATM 622 X024 DAP F 1 10.565 -0.126 -0.737 1.00 0.00 C +HETATM 623 X025 DAP F 1 11.048 0.259 -1.659 1.00 0.00 H +HETATM 624 X026 DAP F 1 11.171 -0.208 0.435 1.00 0.00 C +HETATM 625 X027 DAP F 1 12.182 0.119 0.579 1.00 0.00 H +HETATM 626 X028 DAP F 1 10.567 -1.028 1.630 1.00 0.00 C +HETATM 627 X029 DAP F 1 9.773 -1.703 1.409 1.00 0.00 H +HETATM 628 X030 DAP F 1 10.195 -0.299 2.405 1.00 0.00 H +HETATM 629 X031 DAP F 1 11.606 -1.947 2.332 1.00 0.00 C +HETATM 630 X032 DAP F 1 11.476 -2.142 3.418 1.00 0.00 H +HETATM 631 X033 DAP F 1 12.564 -1.362 2.337 1.00 0.00 H +HETATM 632 X034 DAP F 1 11.941 -3.356 1.623 1.00 0.00 C +HETATM 633 X035 DAP F 1 11.681 -3.202 0.550 1.00 0.00 H +HETATM 634 X036 DAP F 1 13.073 -3.376 1.715 1.00 0.00 H +HETATM 635 X037 DAP F 1 10.132 4.007 -3.675 1.00 0.00 C +HETATM 636 X038 DAP F 1 10.833 3.311 -3.258 1.00 0.00 H +HETATM 637 X039 DAP F 1 10.818 4.722 -4.125 1.00 0.00 H +HETATM 638 X040 DAP F 1 9.267 4.605 -2.568 1.00 0.00 C +HETATM 639 X041 DAP F 1 8.773 5.436 -3.051 1.00 0.00 H +HETATM 640 X042 DAP F 1 8.457 3.897 -2.350 1.00 0.00 H +HETATM 641 X043 DAP F 1 9.924 5.115 -1.344 1.00 0.00 C +HETATM 642 X044 DAP F 1 9.786 4.384 -0.532 1.00 0.00 H +HETATM 643 X045 DAP F 1 10.959 5.285 -1.608 1.00 0.00 H +HETATM 644 X046 DAP F 1 9.347 6.525 -0.919 1.00 0.00 C +HETATM 645 X047 DAP F 1 9.754 6.861 0.017 1.00 0.00 H +HETATM 646 X048 DAP F 1 8.302 6.484 -0.844 1.00 0.00 H +HETATM 647 X049 DAP F 1 9.614 7.302 -1.637 1.00 0.00 H +HETATM 648 X050 DAP F 1 11.225 -4.531 2.292 1.00 0.00 C +HETATM 649 X051 DAP F 1 11.709 -5.653 2.278 1.00 0.00 O +HETATM 650 X052 DAP F 1 9.984 -4.256 2.624 1.00 0.00 O +HETATM 651 X053 DAP F 1 9.251 -5.224 3.436 1.00 0.00 C +HETATM 652 X054 DAP F 1 9.662 -5.150 4.466 1.00 0.00 H +HETATM 653 X055 DAP F 1 9.308 -6.259 3.099 1.00 0.00 H +HETATM 654 X056 DAP F 1 7.761 -4.817 3.521 1.00 0.00 C +HETATM 655 X057 DAP F 1 7.465 -3.730 3.328 1.00 0.00 H +HETATM 656 X058 DAP F 1 7.223 -5.203 4.922 1.00 0.00 C +HETATM 657 X059 DAP F 1 7.881 -5.935 5.355 1.00 0.00 H +HETATM 658 X060 DAP F 1 6.331 -5.792 4.864 1.00 0.00 H +HETATM 659 X061 DAP F 1 7.070 -4.021 5.644 1.00 0.00 O +HETATM 660 X062 DAP F 1 8.155 -3.657 6.792 1.00 0.00 P +HETATM 661 X063 DAP F 1 9.183 -2.809 5.980 1.00 0.00 O +HETATM 662 X064 DAP F 1 8.855 -1.591 5.365 1.00 0.00 C +HETATM 663 X065 DAP F 1 7.835 -1.649 4.905 1.00 0.00 H +HETATM 664 X066 DAP F 1 9.580 -1.446 4.553 1.00 0.00 H +HETATM 665 X067 DAP F 1 8.825 -0.374 6.337 1.00 0.00 C +HETATM 666 X068 DAP F 1 9.576 -0.427 7.109 1.00 0.00 H +HETATM 667 X069 DAP F 1 7.479 -0.159 6.951 1.00 0.00 N +HETATM 668 X070 DAP F 1 6.645 -0.116 6.296 1.00 0.00 H +HETATM 669 X071 DAP F 1 7.169 -0.955 7.554 1.00 0.00 H +HETATM 670 X072 DAP F 1 7.334 0.721 7.443 1.00 0.00 H +HETATM 671 X073 DAP F 1 9.373 0.827 5.554 1.00 0.00 C +HETATM 672 X074 DAP F 1 8.886 -4.864 7.224 1.00 0.00 O +HETATM 673 X075 DAP F 1 7.446 -2.768 7.718 1.00 0.00 O +HETATM 674 X076 DAP F 1 7.152 -5.704 2.542 1.00 0.00 O +HETATM 675 X077 DAP F 1 7.108 -5.491 1.176 1.00 0.00 C +HETATM 676 X078 DAP F 1 6.966 -6.360 0.363 1.00 0.00 O +HETATM 677 X079 DAP F 1 8.627 1.754 5.326 1.00 0.00 O +HETATM 678 X080 DAP F 1 10.593 0.864 5.439 1.00 0.00 O +HETATM 679 X081 DAP F 1 5.863 0.373 -8.286 1.00 0.00 C +HETATM 680 X082 DAP F 1 4.916 0.655 -8.704 1.00 0.00 H +HETATM 681 X083 DAP F 1 5.516 0.428 -7.184 1.00 0.00 H +HETATM 682 X084 DAP F 1 6.448 -1.008 -8.649 1.00 0.00 C +HETATM 683 X085 DAP F 1 7.483 -1.171 -8.428 1.00 0.00 H +HETATM 684 X086 DAP F 1 5.835 -2.031 -9.153 1.00 0.00 C +HETATM 685 X087 DAP F 1 6.365 -2.949 -9.358 1.00 0.00 H +HETATM 686 X088 DAP F 1 4.441 -2.070 -9.604 1.00 0.00 C +HETATM 687 X089 DAP F 1 4.369 -2.549 -10.639 1.00 0.00 H +HETATM 688 X090 DAP F 1 4.214 -1.064 -9.905 1.00 0.00 H +HETATM 689 X091 DAP F 1 3.462 -2.554 -8.531 1.00 0.00 C +HETATM 690 X092 DAP F 1 2.618 -1.922 -8.337 1.00 0.00 H +HETATM 691 X093 DAP F 1 3.417 -3.628 -7.776 1.00 0.00 C +HETATM 692 X094 DAP F 1 2.598 -3.731 -7.034 1.00 0.00 H +HETATM 693 X095 DAP F 1 4.580 -4.592 -7.625 1.00 0.00 C +HETATM 694 X096 DAP F 1 5.020 -4.639 -8.608 1.00 0.00 H +HETATM 695 X097 DAP F 1 4.207 -5.561 -7.246 1.00 0.00 H +HETATM 696 X098 DAP F 1 5.539 -4.032 -6.584 1.00 0.00 C +HETATM 697 X099 DAP F 1 5.713 -2.948 -6.664 1.00 0.00 H +HETATM 698 X100 DAP F 1 6.116 -4.790 -5.610 1.00 0.00 C +HETATM 699 X101 DAP F 1 5.909 -5.857 -5.726 1.00 0.00 H +HETATM 700 X102 DAP F 1 6.913 -4.324 -4.493 1.00 0.00 C +HETATM 701 X103 DAP F 1 6.461 -3.577 -3.845 1.00 0.00 H +HETATM 702 X104 DAP F 1 7.769 -3.724 -4.861 1.00 0.00 H +HETATM 703 X105 DAP F 1 7.321 -5.447 -3.620 1.00 0.00 C +HETATM 704 X106 DAP F 1 7.110 -6.407 -4.042 1.00 0.00 H +HETATM 705 X107 DAP F 1 7.783 -5.386 -2.365 1.00 0.00 C +HETATM 706 X108 DAP F 1 7.903 -6.316 -1.820 1.00 0.00 H +HETATM 707 X109 DAP F 1 8.262 -4.159 -1.669 1.00 0.00 C +HETATM 708 X110 DAP F 1 9.138 -4.353 -1.082 1.00 0.00 H +HETATM 709 X111 DAP F 1 8.561 -3.386 -2.364 1.00 0.00 H +HETATM 710 X112 DAP F 1 7.128 -3.669 -0.720 1.00 0.00 C +HETATM 711 X113 DAP F 1 6.157 -3.987 -1.162 1.00 0.00 H +HETATM 712 X114 DAP F 1 6.907 -2.646 -0.721 1.00 0.00 H +HETATM 713 X115 DAP F 1 7.369 -4.050 0.749 1.00 0.00 C +HETATM 714 X116 DAP F 1 8.402 -3.783 1.057 1.00 0.00 H +HETATM 715 X117 DAP F 1 6.904 -3.373 1.395 1.00 0.00 H +HETATM 716 X118 DAP F 1 6.865 1.422 -8.624 1.00 0.00 C +HETATM 717 X119 DAP F 1 7.802 1.145 -8.182 1.00 0.00 H +HETATM 718 X120 DAP F 1 7.086 1.456 -9.689 1.00 0.00 H +HETATM 719 X121 DAP F 1 6.400 2.801 -8.221 1.00 0.00 C +HETATM 720 X122 DAP F 1 5.890 2.725 -7.299 1.00 0.00 H +HETATM 721 X123 DAP F 1 7.283 3.407 -8.042 1.00 0.00 H +HETATM 722 X124 DAP F 1 5.467 3.406 -9.277 1.00 0.00 C +HETATM 723 X125 DAP F 1 6.079 3.392 -10.208 1.00 0.00 H +HETATM 724 X126 DAP F 1 4.564 2.754 -9.274 1.00 0.00 H +HETATM 725 X127 DAP F 1 4.820 4.743 -8.986 1.00 0.00 C +HETATM 726 X128 DAP F 1 5.620 5.475 -8.747 1.00 0.00 H +HETATM 727 X129 DAP F 1 4.271 4.680 -8.027 1.00 0.00 H +HETATM 728 X130 DAP F 1 4.262 5.078 -9.840 1.00 0.00 H +TER 729 DAP F 1 +ENDMDL +MODEL 4 +HETATM 1 X000 CHL A 1 -7.155 -7.322 2.757 1.00 0.00 C +HETATM 2 X001 CHL A 1 -6.339 -6.667 2.644 1.00 0.00 H +HETATM 3 X002 CHL A 1 -7.332 -7.913 1.808 1.00 0.00 H +HETATM 4 X003 CHL A 1 -6.730 -8.235 3.910 1.00 0.00 C +HETATM 5 X004 CHL A 1 -7.338 -9.097 4.119 1.00 0.00 H +HETATM 6 X005 CHL A 1 -5.656 -8.598 3.678 1.00 0.00 H +HETATM 7 X006 CHL A 1 -6.601 -7.497 5.260 1.00 0.00 C +HETATM 8 X007 CHL A 1 -5.902 -6.745 5.169 1.00 0.00 H +HETATM 9 X008 CHL A 1 -7.854 -6.683 5.657 1.00 0.00 C +HETATM 10 X009 CHL A 1 -8.630 -7.346 6.052 1.00 0.00 H +HETATM 11 X010 CHL A 1 -7.601 -6.049 6.487 1.00 0.00 H +HETATM 12 X011 CHL A 1 -8.421 -5.907 4.414 1.00 0.00 C +HETATM 13 X012 CHL A 1 -8.697 -4.611 4.653 1.00 0.00 C +HETATM 14 X013 CHL A 1 -8.603 -4.223 5.626 1.00 0.00 H +HETATM 15 X014 CHL A 1 -9.221 -3.687 3.653 1.00 0.00 C +HETATM 16 X015 CHL A 1 -10.082 -3.144 3.970 1.00 0.00 H +HETATM 17 X016 CHL A 1 -8.476 -2.861 3.587 1.00 0.00 H +HETATM 18 X017 CHL A 1 -9.539 -4.359 2.294 1.00 0.00 C +HETATM 19 X018 CHL A 1 -10.557 -4.815 2.367 1.00 0.00 H +HETATM 20 X019 CHL A 1 -8.604 -5.442 1.865 1.00 0.00 C +HETATM 21 X020 CHL A 1 -7.623 -4.957 1.846 1.00 0.00 H +HETATM 22 X021 CHL A 1 -8.470 -6.533 3.008 1.00 0.00 C +HETATM 23 X022 CHL A 1 -8.804 -5.896 0.399 1.00 0.00 C +HETATM 24 X023 CHL A 1 -8.033 -6.557 0.205 1.00 0.00 H +HETATM 25 X024 CHL A 1 -9.767 -6.477 0.298 1.00 0.00 H +HETATM 26 X025 CHL A 1 -8.757 -4.761 -0.589 1.00 0.00 C +HETATM 27 X026 CHL A 1 -7.828 -4.181 -0.484 1.00 0.00 H +HETATM 28 X027 CHL A 1 -8.676 -5.186 -1.633 1.00 0.00 H +HETATM 29 X028 CHL A 1 -9.870 -3.737 -0.244 1.00 0.00 C +HETATM 30 X029 CHL A 1 -9.585 -3.294 1.212 1.00 0.00 C +HETATM 31 X030 CHL A 1 -8.605 -2.781 1.342 1.00 0.00 H +HETATM 32 X031 CHL A 1 -10.360 -1.984 1.422 1.00 0.00 C +HETATM 33 X032 CHL A 1 -11.306 -2.250 1.822 1.00 0.00 H +HETATM 34 X033 CHL A 1 -9.906 -1.333 2.168 1.00 0.00 H +HETATM 35 X034 CHL A 1 -10.407 -1.322 0.039 1.00 0.00 C +HETATM 36 X035 CHL A 1 -11.413 -1.082 -0.296 1.00 0.00 H +HETATM 37 X036 CHL A 1 -9.752 -0.430 0.165 1.00 0.00 H +HETATM 38 X037 CHL A 1 -9.698 -2.327 -0.952 1.00 0.00 C +HETATM 39 X038 CHL A 1 -8.618 -2.194 -1.008 1.00 0.00 H +HETATM 40 X039 CHL A 1 -11.281 -4.311 -0.412 1.00 0.00 C +HETATM 41 X040 CHL A 1 -11.952 -3.499 -0.269 1.00 0.00 H +HETATM 42 X041 CHL A 1 -11.521 -5.145 0.372 1.00 0.00 H +HETATM 43 X042 CHL A 1 -11.347 -4.737 -1.377 1.00 0.00 H +HETATM 44 X043 CHL A 1 -9.701 -7.471 3.015 1.00 0.00 C +HETATM 45 X044 CHL A 1 -9.455 -8.325 3.620 1.00 0.00 H +HETATM 46 X045 CHL A 1 -9.891 -7.914 2.041 1.00 0.00 H +HETATM 47 X046 CHL A 1 -10.575 -6.954 3.411 1.00 0.00 H +HETATM 48 X047 CHL A 1 -10.048 -2.192 -2.424 1.00 0.00 C +HETATM 49 X048 CHL A 1 -11.109 -2.362 -2.575 1.00 0.00 H +HETATM 50 X049 CHL A 1 -9.229 -3.129 -3.253 1.00 0.00 C +HETATM 51 X050 CHL A 1 -9.176 -2.921 -4.313 1.00 0.00 H +HETATM 52 X051 CHL A 1 -9.414 -4.207 -3.268 1.00 0.00 H +HETATM 53 X052 CHL A 1 -8.122 -3.007 -3.106 1.00 0.00 H +HETATM 54 X053 CHL A 1 -9.794 -0.662 -2.800 1.00 0.00 C +HETATM 55 X054 CHL A 1 -10.282 -0.074 -2.100 1.00 0.00 H +HETATM 56 X055 CHL A 1 -8.762 -0.479 -2.636 1.00 0.00 H +HETATM 57 X056 CHL A 1 -9.964 -0.227 -4.245 1.00 0.00 C +HETATM 58 X057 CHL A 1 -9.355 -0.743 -4.945 1.00 0.00 H +HETATM 59 X058 CHL A 1 -10.958 -0.535 -4.496 1.00 0.00 H +HETATM 60 X059 CHL A 1 -9.667 1.169 -4.591 1.00 0.00 C +HETATM 61 X060 CHL A 1 -8.712 1.302 -4.161 1.00 0.00 H +HETATM 62 X061 CHL A 1 -9.460 1.136 -5.686 1.00 0.00 H +HETATM 63 X062 CHL A 1 -10.555 2.176 -4.059 1.00 0.00 C +HETATM 64 X063 CHL A 1 -10.582 2.170 -2.928 1.00 0.00 H +HETATM 65 X064 CHL A 1 -12.001 2.043 -4.503 1.00 0.00 C +HETATM 66 X065 CHL A 1 -12.633 2.995 -4.304 1.00 0.00 H +HETATM 67 X066 CHL A 1 -12.593 1.202 -4.095 1.00 0.00 H +HETATM 68 X067 CHL A 1 -12.023 1.940 -5.577 1.00 0.00 H +HETATM 69 X068 CHL A 1 -10.073 3.607 -4.340 1.00 0.00 C +HETATM 70 X069 CHL A 1 -9.119 3.740 -3.798 1.00 0.00 H +HETATM 71 X070 CHL A 1 -10.839 4.311 -3.882 1.00 0.00 H +HETATM 72 X071 CHL A 1 -9.948 3.820 -5.399 1.00 0.00 H +HETATM 73 X072 CHL A 1 -6.337 -8.624 6.118 1.00 0.00 O +HETATM 74 X073 CHL A 1 -5.421 -8.843 6.074 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 X000 DAP B 1 -2.443 6.121 -6.289 1.00 0.00 C +HETATM 77 X001 DAP B 1 -1.816 6.654 -6.991 1.00 0.00 H +HETATM 78 X002 DAP B 1 -3.421 6.005 -6.645 1.00 0.00 H +HETATM 79 X003 DAP B 1 -1.946 4.770 -5.978 1.00 0.00 C +HETATM 80 X004 DAP B 1 -1.323 4.758 -5.112 1.00 0.00 H +HETATM 81 X005 DAP B 1 -2.344 3.630 -6.569 1.00 0.00 C +HETATM 82 X006 DAP B 1 -3.142 3.711 -7.312 1.00 0.00 H +HETATM 83 X007 DAP B 1 -1.919 2.307 -6.073 1.00 0.00 C +HETATM 84 X008 DAP B 1 -0.953 2.368 -5.604 1.00 0.00 H +HETATM 85 X009 DAP B 1 -1.687 1.643 -6.966 1.00 0.00 H +HETATM 86 X010 DAP B 1 -2.948 1.574 -5.240 1.00 0.00 C +HETATM 87 X011 DAP B 1 -3.245 0.675 -5.693 1.00 0.00 H +HETATM 88 X012 DAP B 1 -3.435 1.911 -4.064 1.00 0.00 C +HETATM 89 X013 DAP B 1 -4.209 1.330 -3.633 1.00 0.00 H +HETATM 90 X014 DAP B 1 -3.200 3.212 -3.325 1.00 0.00 C +HETATM 91 X015 DAP B 1 -2.242 3.594 -3.541 1.00 0.00 H +HETATM 92 X016 DAP B 1 -3.249 2.940 -2.252 1.00 0.00 H +HETATM 93 X017 DAP B 1 -4.320 4.191 -3.665 1.00 0.00 C +HETATM 94 X018 DAP B 1 -4.555 4.304 -4.708 1.00 0.00 H +HETATM 95 X019 DAP B 1 -5.065 4.805 -2.792 1.00 0.00 C +HETATM 96 X020 DAP B 1 -5.888 5.373 -3.178 1.00 0.00 H +HETATM 97 X021 DAP B 1 -5.095 4.750 -1.254 1.00 0.00 C +HETATM 98 X022 DAP B 1 -4.683 3.800 -0.912 1.00 0.00 H +HETATM 99 X023 DAP B 1 -6.154 4.929 -0.966 1.00 0.00 H +HETATM 100 X024 DAP B 1 -4.127 5.682 -0.632 1.00 0.00 C +HETATM 101 X025 DAP B 1 -3.101 5.293 -0.666 1.00 0.00 H +HETATM 102 X026 DAP B 1 -4.340 6.774 0.075 1.00 0.00 C +HETATM 103 X027 DAP B 1 -3.498 7.401 0.439 1.00 0.00 H +HETATM 104 X028 DAP B 1 -5.720 7.386 0.240 1.00 0.00 C +HETATM 105 X029 DAP B 1 -6.320 7.020 -0.612 1.00 0.00 H +HETATM 106 X030 DAP B 1 -5.591 8.460 0.216 1.00 0.00 H +HETATM 107 X031 DAP B 1 -6.327 6.965 1.589 1.00 0.00 C +HETATM 108 X032 DAP B 1 -6.535 5.884 1.606 1.00 0.00 H +HETATM 109 X033 DAP B 1 -7.268 7.431 1.679 1.00 0.00 H +HETATM 110 X034 DAP B 1 -5.427 7.251 2.789 1.00 0.00 C +HETATM 111 X035 DAP B 1 -4.426 6.790 2.649 1.00 0.00 H +HETATM 112 X036 DAP B 1 -5.195 8.286 2.980 1.00 0.00 H +HETATM 113 X037 DAP B 1 -2.390 6.924 -5.050 1.00 0.00 C +HETATM 114 X038 DAP B 1 -3.111 6.457 -4.370 1.00 0.00 H +HETATM 115 X039 DAP B 1 -1.454 6.851 -4.567 1.00 0.00 H +HETATM 116 X040 DAP B 1 -2.663 8.428 -5.235 1.00 0.00 C +HETATM 117 X041 DAP B 1 -2.012 8.821 -6.028 1.00 0.00 H +HETATM 118 X042 DAP B 1 -3.719 8.531 -5.510 1.00 0.00 H +HETATM 119 X043 DAP B 1 -2.576 9.242 -3.919 1.00 0.00 C +HETATM 120 X044 DAP B 1 -1.542 9.142 -3.583 1.00 0.00 H +HETATM 121 X045 DAP B 1 -2.757 10.329 -4.085 1.00 0.00 H +HETATM 122 X046 DAP B 1 -3.566 8.901 -2.753 1.00 0.00 C +HETATM 123 X047 DAP B 1 -3.526 7.908 -2.455 1.00 0.00 H +HETATM 124 X048 DAP B 1 -4.580 9.326 -2.964 1.00 0.00 H +HETATM 125 X049 DAP B 1 -3.345 9.560 -1.931 1.00 0.00 H +HETATM 126 X050 DAP B 1 -5.985 6.604 3.975 1.00 0.00 C +HETATM 127 X051 DAP B 1 -7.024 7.020 4.501 1.00 0.00 O +HETATM 128 X052 DAP B 1 -5.301 5.508 4.358 1.00 0.00 O +HETATM 129 X053 DAP B 1 -5.787 4.569 5.427 1.00 0.00 C +HETATM 130 X054 DAP B 1 -5.692 4.987 6.385 1.00 0.00 H +HETATM 131 X055 DAP B 1 -5.073 3.693 5.325 1.00 0.00 H +HETATM 132 X056 DAP B 1 -7.240 4.219 5.237 1.00 0.00 C +HETATM 133 X057 DAP B 1 -7.947 5.049 5.541 1.00 0.00 H +HETATM 134 X058 DAP B 1 -7.602 3.037 6.227 1.00 0.00 C +HETATM 135 X059 DAP B 1 -8.610 2.665 6.016 1.00 0.00 H +HETATM 136 X060 DAP B 1 -7.492 3.430 7.235 1.00 0.00 H +HETATM 137 X061 DAP B 1 -6.552 2.151 6.113 1.00 0.00 O +HETATM 138 X062 DAP B 1 -5.753 1.618 7.425 1.00 0.00 P +HETATM 139 X063 DAP B 1 -6.732 1.125 8.465 1.00 0.00 O +HETATM 140 X064 DAP B 1 -6.557 0.206 8.165 1.00 0.00 H +HETATM 141 X065 DAP B 1 -4.917 2.667 8.003 1.00 0.00 O +HETATM 142 X066 DAP B 1 -5.211 0.260 7.307 1.00 0.00 O +HETATM 143 X067 DAP B 1 -7.367 4.064 3.873 1.00 0.00 O +HETATM 144 X068 DAP B 1 -8.574 3.736 3.324 1.00 0.00 C +HETATM 145 X069 DAP B 1 -9.548 3.437 3.928 1.00 0.00 O +HETATM 146 X070 DAP B 1 -6.374 2.867 -6.810 1.00 0.00 C +HETATM 147 X071 DAP B 1 -7.404 2.516 -6.697 1.00 0.00 H +HETATM 148 X072 DAP B 1 -6.012 2.553 -5.824 1.00 0.00 H +HETATM 149 X073 DAP B 1 -5.595 2.029 -7.759 1.00 0.00 C +HETATM 150 X074 DAP B 1 -4.736 2.560 -8.291 1.00 0.00 H +HETATM 151 X075 DAP B 1 -5.976 0.780 -8.156 1.00 0.00 C +HETATM 152 X076 DAP B 1 -5.412 0.248 -8.913 1.00 0.00 H +HETATM 153 X077 DAP B 1 -7.188 -0.045 -7.761 1.00 0.00 C +HETATM 154 X078 DAP B 1 -7.765 0.453 -7.003 1.00 0.00 H +HETATM 155 X079 DAP B 1 -7.866 -0.206 -8.580 1.00 0.00 H +HETATM 156 X080 DAP B 1 -6.768 -1.325 -7.135 1.00 0.00 C +HETATM 157 X081 DAP B 1 -6.686 -2.187 -7.782 1.00 0.00 H +HETATM 158 X082 DAP B 1 -6.537 -1.390 -5.780 1.00 0.00 C +HETATM 159 X083 DAP B 1 -6.518 -2.398 -5.443 1.00 0.00 H +HETATM 160 X084 DAP B 1 -6.236 -0.276 -4.863 1.00 0.00 C +HETATM 161 X085 DAP B 1 -6.878 0.575 -5.070 1.00 0.00 H +HETATM 162 X086 DAP B 1 -5.196 0.145 -5.016 1.00 0.00 H +HETATM 163 X087 DAP B 1 -6.349 -0.674 -3.411 1.00 0.00 C +HETATM 164 X088 DAP B 1 -6.247 -1.692 -3.141 1.00 0.00 H +HETATM 165 X089 DAP B 1 -6.399 0.237 -2.440 1.00 0.00 C +HETATM 166 X090 DAP B 1 -6.432 -0.186 -1.444 1.00 0.00 H +HETATM 167 X091 DAP B 1 -6.318 1.759 -2.584 1.00 0.00 C +HETATM 168 X092 DAP B 1 -6.112 2.082 -3.589 1.00 0.00 H +HETATM 169 X093 DAP B 1 -5.403 2.010 -1.957 1.00 0.00 H +HETATM 170 X094 DAP B 1 -7.457 2.429 -1.896 1.00 0.00 C +HETATM 171 X095 DAP B 1 -7.777 3.370 -2.334 1.00 0.00 H +HETATM 172 X096 DAP B 1 -8.203 1.916 -0.948 1.00 0.00 C +HETATM 173 X097 DAP B 1 -7.943 0.912 -0.594 1.00 0.00 H +HETATM 174 X098 DAP B 1 -9.358 2.675 -0.366 1.00 0.00 C +HETATM 175 X099 DAP B 1 -9.288 3.649 -0.650 1.00 0.00 H +HETATM 176 X100 DAP B 1 -10.307 2.202 -0.679 1.00 0.00 H +HETATM 177 X101 DAP B 1 -9.296 2.638 1.179 1.00 0.00 C +HETATM 178 X102 DAP B 1 -9.054 1.693 1.582 1.00 0.00 H +HETATM 179 X103 DAP B 1 -10.338 2.738 1.379 1.00 0.00 H +HETATM 180 X104 DAP B 1 -8.457 3.766 1.838 1.00 0.00 C +HETATM 181 X105 DAP B 1 -7.411 3.740 1.487 1.00 0.00 H +HETATM 182 X106 DAP B 1 -8.827 4.643 1.392 1.00 0.00 H +HETATM 183 X107 DAP B 1 -6.237 4.380 -6.953 1.00 0.00 C +HETATM 184 X108 DAP B 1 -5.201 4.734 -6.890 1.00 0.00 H +HETATM 185 X109 DAP B 1 -6.719 4.584 -7.966 1.00 0.00 H +HETATM 186 X110 DAP B 1 -7.118 5.159 -5.950 1.00 0.00 C +HETATM 187 X111 DAP B 1 -8.157 5.240 -6.397 1.00 0.00 H +HETATM 188 X112 DAP B 1 -7.315 4.603 -5.021 1.00 0.00 H +HETATM 189 X113 DAP B 1 -6.716 6.596 -5.782 1.00 0.00 C +HETATM 190 X114 DAP B 1 -5.673 6.813 -5.471 1.00 0.00 H +HETATM 191 X115 DAP B 1 -6.815 7.003 -6.734 1.00 0.00 H +HETATM 192 X116 DAP B 1 -7.615 7.361 -4.950 1.00 0.00 C +HETATM 193 X117 DAP B 1 -7.622 6.972 -3.960 1.00 0.00 H +HETATM 194 X118 DAP B 1 -8.623 7.318 -5.304 1.00 0.00 H +HETATM 195 X119 DAP B 1 -7.319 8.415 -4.759 1.00 0.00 H +TER 196 DAP B 1 +HETATM 197 X000 DAP C 1 0.564 7.935 -1.322 1.00 0.00 C +HETATM 198 X001 DAP C 1 1.003 8.842 -1.568 1.00 0.00 H +HETATM 199 X002 DAP C 1 -0.486 8.153 -1.318 1.00 0.00 H +HETATM 200 X003 DAP C 1 0.878 6.791 -2.278 1.00 0.00 C +HETATM 201 X004 DAP C 1 1.866 6.828 -2.722 1.00 0.00 H +HETATM 202 X005 DAP C 1 0.192 5.696 -2.484 1.00 0.00 C +HETATM 203 X006 DAP C 1 0.624 4.941 -3.105 1.00 0.00 H +HETATM 204 X007 DAP C 1 -1.105 5.382 -1.842 1.00 0.00 C +HETATM 205 X008 DAP C 1 -1.814 5.410 -2.650 1.00 0.00 H +HETATM 206 X009 DAP C 1 -1.300 6.153 -1.128 1.00 0.00 H +HETATM 207 X010 DAP C 1 -1.058 4.037 -1.193 1.00 0.00 C +HETATM 208 X011 DAP C 1 -1.051 3.117 -1.862 1.00 0.00 H +HETATM 209 X012 DAP C 1 -1.124 3.788 0.094 1.00 0.00 C +HETATM 210 X013 DAP C 1 -1.024 2.796 0.489 1.00 0.00 H +HETATM 211 X014 DAP C 1 -1.171 4.770 1.282 1.00 0.00 C +HETATM 212 X015 DAP C 1 -1.039 5.823 1.031 1.00 0.00 H +HETATM 213 X016 DAP C 1 -0.384 4.476 2.017 1.00 0.00 H +HETATM 214 X017 DAP C 1 -2.552 4.668 1.926 1.00 0.00 C +HETATM 215 X018 DAP C 1 -3.400 4.687 1.241 1.00 0.00 H +HETATM 216 X019 DAP C 1 -2.829 4.225 3.168 1.00 0.00 C +HETATM 217 X020 DAP C 1 -3.935 4.111 3.395 1.00 0.00 H +HETATM 218 X021 DAP C 1 -1.865 3.851 4.209 1.00 0.00 C +HETATM 219 X022 DAP C 1 -1.347 4.737 4.597 1.00 0.00 H +HETATM 220 X023 DAP C 1 -1.114 3.276 3.771 1.00 0.00 H +HETATM 221 X024 DAP C 1 -2.474 2.922 5.204 1.00 0.00 C +HETATM 222 X025 DAP C 1 -2.910 3.344 6.131 1.00 0.00 H +HETATM 223 X026 DAP C 1 -2.534 1.600 5.049 1.00 0.00 C +HETATM 224 X027 DAP C 1 -3.029 0.963 5.770 1.00 0.00 H +HETATM 225 X028 DAP C 1 -2.101 0.731 3.954 1.00 0.00 C +HETATM 226 X029 DAP C 1 -1.478 1.246 3.247 1.00 0.00 H +HETATM 227 X030 DAP C 1 -2.987 0.342 3.520 1.00 0.00 H +HETATM 228 X031 DAP C 1 -1.384 -0.605 4.340 1.00 0.00 C +HETATM 229 X032 DAP C 1 -0.360 -0.470 4.707 1.00 0.00 H +HETATM 230 X033 DAP C 1 -1.272 -1.069 3.366 1.00 0.00 H +HETATM 231 X034 DAP C 1 -2.281 -1.497 5.161 1.00 0.00 C +HETATM 232 X035 DAP C 1 -2.377 -1.224 6.225 1.00 0.00 H +HETATM 233 X036 DAP C 1 -3.280 -1.359 4.900 1.00 0.00 H +HETATM 234 X037 DAP C 1 0.987 7.546 0.039 1.00 0.00 C +HETATM 235 X038 DAP C 1 0.660 6.563 0.229 1.00 0.00 H +HETATM 236 X039 DAP C 1 2.099 7.556 0.013 1.00 0.00 H +HETATM 237 X040 DAP C 1 0.505 8.510 1.080 1.00 0.00 C +HETATM 238 X041 DAP C 1 0.801 9.513 0.756 1.00 0.00 H +HETATM 239 X042 DAP C 1 -0.564 8.439 1.062 1.00 0.00 H +HETATM 240 X043 DAP C 1 0.980 8.292 2.532 1.00 0.00 C +HETATM 241 X044 DAP C 1 2.061 8.453 2.597 1.00 0.00 H +HETATM 242 X045 DAP C 1 0.509 9.124 3.141 1.00 0.00 H +HETATM 243 X046 DAP C 1 0.453 6.989 3.068 1.00 0.00 C +HETATM 244 X047 DAP C 1 0.769 7.033 4.096 1.00 0.00 H +HETATM 245 X048 DAP C 1 0.959 6.108 2.597 1.00 0.00 H +HETATM 246 X049 DAP C 1 -0.614 6.882 3.061 1.00 0.00 H +HETATM 247 X050 DAP C 1 -2.031 -2.995 5.134 1.00 0.00 C +HETATM 248 X051 DAP C 1 -2.138 -3.697 4.116 1.00 0.00 O +HETATM 249 X052 DAP C 1 -1.876 -3.521 6.340 1.00 0.00 O +HETATM 250 X053 DAP C 1 -2.557 -4.841 6.498 1.00 0.00 C +HETATM 251 X054 DAP C 1 -2.048 -5.454 7.252 1.00 0.00 H +HETATM 252 X055 DAP C 1 -2.655 -5.382 5.567 1.00 0.00 H +HETATM 253 X056 DAP C 1 -4.026 -4.513 7.006 1.00 0.00 C +HETATM 254 X057 DAP C 1 -4.468 -5.516 6.726 1.00 0.00 H +HETATM 255 X058 DAP C 1 -4.062 -4.031 8.459 1.00 0.00 C +HETATM 256 X059 DAP C 1 -4.571 -4.789 9.014 1.00 0.00 H +HETATM 257 X060 DAP C 1 -4.509 -3.038 8.481 1.00 0.00 H +HETATM 258 X061 DAP C 1 -2.763 -3.911 9.080 1.00 0.00 O +HETATM 259 X062 DAP C 1 -2.474 -3.501 10.595 1.00 0.00 P +HETATM 260 X063 DAP C 1 -2.133 -1.866 10.476 1.00 0.00 O +HETATM 261 X064 DAP C 1 -3.178 -1.111 9.865 1.00 0.00 C +HETATM 262 X065 DAP C 1 -4.084 -1.536 10.340 1.00 0.00 H +HETATM 263 X066 DAP C 1 -3.152 -1.348 8.777 1.00 0.00 H +HETATM 264 X067 DAP C 1 -3.049 0.443 10.077 1.00 0.00 C +HETATM 265 X068 DAP C 1 -3.012 0.693 11.166 1.00 0.00 H +HETATM 266 X069 DAP C 1 -4.012 0.881 9.699 1.00 0.00 H +HETATM 267 X070 DAP C 1 -2.054 1.215 9.426 1.00 0.00 N +HETATM 268 X071 DAP C 1 -0.722 0.764 9.968 1.00 0.00 C +HETATM 269 X072 DAP C 1 -0.668 -0.279 9.627 1.00 0.00 H +HETATM 270 X073 DAP C 1 -0.756 0.952 11.047 1.00 0.00 H +HETATM 271 X074 DAP C 1 0.182 1.188 9.614 1.00 0.00 H +HETATM 272 X075 DAP C 1 -2.133 0.990 7.997 1.00 0.00 C +HETATM 273 X076 DAP C 1 -1.356 1.599 7.541 1.00 0.00 H +HETATM 274 X077 DAP C 1 -3.154 1.127 7.567 1.00 0.00 H +HETATM 275 X078 DAP C 1 -1.727 0.017 7.776 1.00 0.00 H +HETATM 276 X079 DAP C 1 -2.474 2.616 9.723 1.00 0.00 C +HETATM 277 X080 DAP C 1 -3.328 2.960 9.154 1.00 0.00 H +HETATM 278 X081 DAP C 1 -1.597 3.227 9.475 1.00 0.00 H +HETATM 279 X082 DAP C 1 -2.720 2.802 10.801 1.00 0.00 H +HETATM 280 X083 DAP C 1 -1.230 -4.155 10.881 1.00 0.00 O +HETATM 281 X084 DAP C 1 -3.689 -3.774 11.316 1.00 0.00 O +HETATM 282 X085 DAP C 1 -4.582 -3.406 6.196 1.00 0.00 O +HETATM 283 X086 DAP C 1 -5.061 -3.722 4.984 1.00 0.00 C +HETATM 284 X087 DAP C 1 -5.032 -4.851 4.544 1.00 0.00 O +HETATM 285 X088 DAP C 1 -2.871 -0.035 0.001 1.00 0.00 C +HETATM 286 X089 DAP C 1 -2.656 -1.007 0.398 1.00 0.00 H +HETATM 287 X090 DAP C 1 -2.025 0.630 0.190 1.00 0.00 H +HETATM 288 X091 DAP C 1 -3.204 -0.154 -1.440 1.00 0.00 C +HETATM 289 X092 DAP C 1 -3.129 0.751 -1.945 1.00 0.00 H +HETATM 290 X093 DAP C 1 -3.404 -1.274 -2.128 1.00 0.00 C +HETATM 291 X094 DAP C 1 -3.566 -1.215 -3.179 1.00 0.00 H +HETATM 292 X095 DAP C 1 -3.603 -2.649 -1.518 1.00 0.00 C +HETATM 293 X096 DAP C 1 -3.135 -2.822 -0.566 1.00 0.00 H +HETATM 294 X097 DAP C 1 -2.989 -3.215 -2.129 1.00 0.00 H +HETATM 295 X098 DAP C 1 -4.965 -3.117 -1.584 1.00 0.00 C +HETATM 296 X099 DAP C 1 -5.685 -2.368 -1.576 1.00 0.00 H +HETATM 297 X100 DAP C 1 -5.332 -4.389 -1.829 1.00 0.00 C +HETATM 298 X101 DAP C 1 -6.403 -4.605 -1.938 1.00 0.00 H +HETATM 299 X102 DAP C 1 -4.499 -5.601 -1.766 1.00 0.00 C +HETATM 300 X103 DAP C 1 -3.558 -5.321 -1.384 1.00 0.00 H +HETATM 301 X104 DAP C 1 -4.393 -5.986 -2.738 1.00 0.00 H +HETATM 302 X105 DAP C 1 -5.138 -6.535 -0.778 1.00 0.00 C +HETATM 303 X106 DAP C 1 -6.070 -6.860 -1.059 1.00 0.00 H +HETATM 304 X107 DAP C 1 -4.615 -6.924 0.437 1.00 0.00 C +HETATM 305 X108 DAP C 1 -5.170 -7.641 1.004 1.00 0.00 H +HETATM 306 X109 DAP C 1 -3.346 -6.428 1.036 1.00 0.00 C +HETATM 307 X110 DAP C 1 -2.499 -6.468 0.356 1.00 0.00 H +HETATM 308 X111 DAP C 1 -3.043 -7.094 1.802 1.00 0.00 H +HETATM 309 X112 DAP C 1 -3.436 -5.019 1.679 1.00 0.00 C +HETATM 310 X113 DAP C 1 -2.553 -4.518 2.145 1.00 0.00 H +HETATM 311 X114 DAP C 1 -4.564 -4.250 1.568 1.00 0.00 C +HETATM 312 X115 DAP C 1 -5.365 -4.659 0.942 1.00 0.00 H +HETATM 313 X116 DAP C 1 -4.583 -2.828 1.998 1.00 0.00 C +HETATM 314 X117 DAP C 1 -3.613 -2.617 2.385 1.00 0.00 H +HETATM 315 X118 DAP C 1 -4.728 -2.297 1.018 1.00 0.00 H +HETATM 316 X119 DAP C 1 -5.822 -2.496 2.831 1.00 0.00 C +HETATM 317 X120 DAP C 1 -6.512 -3.345 2.533 1.00 0.00 H +HETATM 318 X121 DAP C 1 -6.351 -1.622 2.475 1.00 0.00 H +HETATM 319 X122 DAP C 1 -5.724 -2.463 4.365 1.00 0.00 C +HETATM 320 X123 DAP C 1 -5.192 -1.636 4.783 1.00 0.00 H +HETATM 321 X124 DAP C 1 -6.708 -2.462 4.711 1.00 0.00 H +HETATM 322 X125 DAP C 1 -4.037 0.272 0.844 1.00 0.00 C +HETATM 323 X126 DAP C 1 -4.941 -0.138 0.293 1.00 0.00 H +HETATM 324 X127 DAP C 1 -3.885 -0.257 1.788 1.00 0.00 H +HETATM 325 X128 DAP C 1 -4.197 1.786 1.108 1.00 0.00 C +HETATM 326 X129 DAP C 1 -4.240 2.302 0.119 1.00 0.00 H +HETATM 327 X130 DAP C 1 -3.207 2.048 1.528 1.00 0.00 H +HETATM 328 X131 DAP C 1 -5.329 2.074 2.127 1.00 0.00 C +HETATM 329 X132 DAP C 1 -5.426 3.103 2.336 1.00 0.00 H +HETATM 330 X133 DAP C 1 -6.274 1.904 1.659 1.00 0.00 H +HETATM 331 X134 DAP C 1 -5.499 1.208 3.380 1.00 0.00 C +HETATM 332 X135 DAP C 1 -5.006 1.543 4.295 1.00 0.00 H +HETATM 333 X136 DAP C 1 -5.231 0.134 3.227 1.00 0.00 H +HETATM 334 X137 DAP C 1 -6.591 1.167 3.610 1.00 0.00 H +TER 335 DAP C 1 +HETATM 336 X000 DAP D 1 -0.660 -0.476 -3.840 1.00 0.00 C +HETATM 337 X001 DAP D 1 0.008 0.146 -4.481 1.00 0.00 H +HETATM 338 X002 DAP D 1 -1.463 0.227 -3.665 1.00 0.00 H +HETATM 339 X003 DAP D 1 -1.164 -1.620 -4.683 1.00 0.00 C +HETATM 340 X004 DAP D 1 -1.625 -2.394 -4.169 1.00 0.00 H +HETATM 341 X005 DAP D 1 -0.859 -1.704 -5.982 1.00 0.00 C +HETATM 342 X006 DAP D 1 -0.306 -0.896 -6.472 1.00 0.00 H +HETATM 343 X007 DAP D 1 -1.092 -2.789 -6.888 1.00 0.00 C +HETATM 344 X008 DAP D 1 -0.171 -3.005 -7.524 1.00 0.00 H +HETATM 345 X009 DAP D 1 -1.809 -2.437 -7.625 1.00 0.00 H +HETATM 346 X010 DAP D 1 -1.552 -3.987 -6.255 1.00 0.00 C +HETATM 347 X011 DAP D 1 -2.617 -4.061 -6.130 1.00 0.00 H +HETATM 348 X012 DAP D 1 -0.790 -4.944 -5.656 1.00 0.00 C +HETATM 349 X013 DAP D 1 -1.289 -5.742 -5.151 1.00 0.00 H +HETATM 350 X014 DAP D 1 0.725 -5.161 -5.739 1.00 0.00 C +HETATM 351 X015 DAP D 1 0.945 -4.696 -6.686 1.00 0.00 H +HETATM 352 X016 DAP D 1 0.896 -6.267 -5.802 1.00 0.00 H +HETATM 353 X017 DAP D 1 1.479 -4.513 -4.614 1.00 0.00 C +HETATM 354 X018 DAP D 1 1.045 -3.572 -4.360 1.00 0.00 H +HETATM 355 X019 DAP D 1 2.567 -5.015 -4.062 1.00 0.00 C +HETATM 356 X020 DAP D 1 3.006 -4.377 -3.293 1.00 0.00 H +HETATM 357 X021 DAP D 1 3.210 -6.361 -4.040 1.00 0.00 C +HETATM 358 X022 DAP D 1 3.694 -6.527 -5.011 1.00 0.00 H +HETATM 359 X023 DAP D 1 2.382 -7.107 -4.031 1.00 0.00 H +HETATM 360 X024 DAP D 1 4.390 -6.505 -2.999 1.00 0.00 C +HETATM 361 X025 DAP D 1 5.335 -6.868 -3.461 1.00 0.00 H +HETATM 362 X026 DAP D 1 4.384 -5.999 -1.747 1.00 0.00 C +HETATM 363 X027 DAP D 1 5.369 -6.026 -1.281 1.00 0.00 H +HETATM 364 X028 DAP D 1 3.138 -5.748 -0.901 1.00 0.00 C +HETATM 365 X029 DAP D 1 2.474 -6.668 -1.150 1.00 0.00 H +HETATM 366 X030 DAP D 1 2.683 -4.803 -1.284 1.00 0.00 H +HETATM 367 X031 DAP D 1 3.414 -5.747 0.549 1.00 0.00 C +HETATM 368 X032 DAP D 1 4.111 -6.646 0.812 1.00 0.00 H +HETATM 369 X033 DAP D 1 2.443 -5.889 0.952 1.00 0.00 H +HETATM 370 X034 DAP D 1 3.906 -4.342 0.945 1.00 0.00 C +HETATM 371 X035 DAP D 1 3.181 -3.573 0.740 1.00 0.00 H +HETATM 372 X036 DAP D 1 4.761 -4.068 0.376 1.00 0.00 H +HETATM 373 X037 DAP D 1 -0.014 -0.715 -2.500 1.00 0.00 C +HETATM 374 X038 DAP D 1 -0.723 -1.258 -1.884 1.00 0.00 H +HETATM 375 X039 DAP D 1 0.830 -1.349 -2.723 1.00 0.00 H +HETATM 376 X040 DAP D 1 0.462 0.510 -1.762 1.00 0.00 C +HETATM 377 X041 DAP D 1 -0.387 1.059 -1.363 1.00 0.00 H +HETATM 378 X042 DAP D 1 1.108 0.241 -0.914 1.00 0.00 H +HETATM 379 X043 DAP D 1 1.108 1.536 -2.687 1.00 0.00 C +HETATM 380 X044 DAP D 1 1.795 0.967 -3.293 1.00 0.00 H +HETATM 381 X045 DAP D 1 0.385 2.002 -3.397 1.00 0.00 H +HETATM 382 X046 DAP D 1 1.873 2.616 -1.985 1.00 0.00 C +HETATM 383 X047 DAP D 1 2.381 3.227 -2.768 1.00 0.00 H +HETATM 384 X048 DAP D 1 2.671 2.232 -1.432 1.00 0.00 H +HETATM 385 X049 DAP D 1 1.220 3.280 -1.426 1.00 0.00 H +HETATM 386 X050 DAP D 1 4.213 -4.243 2.392 1.00 0.00 C +HETATM 387 X051 DAP D 1 4.257 -5.253 3.159 1.00 0.00 O +HETATM 388 X052 DAP D 1 4.348 -2.949 2.767 1.00 0.00 O +HETATM 389 X053 DAP D 1 4.579 -2.628 4.105 1.00 0.00 C +HETATM 390 X054 DAP D 1 4.893 -1.614 4.174 1.00 0.00 H +HETATM 391 X055 DAP D 1 5.315 -3.290 4.548 1.00 0.00 H +HETATM 392 X056 DAP D 1 3.218 -2.740 4.841 1.00 0.00 C +HETATM 393 X057 DAP D 1 2.475 -2.861 4.071 1.00 0.00 H +HETATM 394 X058 DAP D 1 2.953 -1.522 5.764 1.00 0.00 C +HETATM 395 X059 DAP D 1 3.091 -0.629 5.220 1.00 0.00 H +HETATM 396 X060 DAP D 1 3.651 -1.565 6.612 1.00 0.00 H +HETATM 397 X061 DAP D 1 1.606 -1.616 6.190 1.00 0.00 O +HETATM 398 X062 DAP D 1 0.924 -0.635 7.219 1.00 0.00 P +HETATM 399 X063 DAP D 1 1.956 -0.530 8.403 1.00 0.00 O +HETATM 400 X064 DAP D 1 1.994 -1.480 9.439 1.00 0.00 C +HETATM 401 X065 DAP D 1 1.149 -1.254 10.092 1.00 0.00 H +HETATM 402 X066 DAP D 1 2.860 -1.281 10.126 1.00 0.00 H +HETATM 403 X067 DAP D 1 1.942 -2.978 9.082 1.00 0.00 C +HETATM 404 X068 DAP D 1 2.570 -3.086 8.149 1.00 0.00 H +HETATM 405 X069 DAP D 1 2.397 -3.534 9.951 1.00 0.00 H +HETATM 406 X070 DAP D 1 0.561 -3.492 8.777 1.00 0.00 N +HETATM 407 X071 DAP D 1 0.623 -4.172 8.042 1.00 0.00 H +HETATM 408 X072 DAP D 1 -0.056 -4.000 9.498 1.00 0.00 H +HETATM 409 X073 DAP D 1 -0.035 -2.776 8.332 1.00 0.00 H +HETATM 410 X074 DAP D 1 -0.280 -1.345 7.721 1.00 0.00 O +HETATM 411 X075 DAP D 1 0.740 0.729 6.667 1.00 0.00 O +HETATM 412 X076 DAP D 1 3.161 -3.907 5.661 1.00 0.00 O +HETATM 413 X077 DAP D 1 2.009 -4.498 5.982 1.00 0.00 C +HETATM 414 X078 DAP D 1 1.852 -5.109 7.020 1.00 0.00 O +HETATM 415 X079 DAP D 1 -1.114 -6.151 -2.358 1.00 0.00 C +HETATM 416 X080 DAP D 1 -1.469 -5.444 -3.090 1.00 0.00 H +HETATM 417 X081 DAP D 1 -2.032 -6.521 -1.861 1.00 0.00 H +HETATM 418 X082 DAP D 1 -0.377 -7.212 -3.053 1.00 0.00 C +HETATM 419 X083 DAP D 1 0.684 -6.949 -3.286 1.00 0.00 H +HETATM 420 X084 DAP D 1 -0.837 -8.434 -3.283 1.00 0.00 C +HETATM 421 X085 DAP D 1 -0.113 -9.133 -3.651 1.00 0.00 H +HETATM 422 X086 DAP D 1 -2.270 -8.924 -3.008 1.00 0.00 C +HETATM 423 X087 DAP D 1 -2.935 -8.193 -3.393 1.00 0.00 H +HETATM 424 X088 DAP D 1 -2.494 -9.877 -3.528 1.00 0.00 H +HETATM 425 X089 DAP D 1 -2.628 -9.059 -1.530 1.00 0.00 C +HETATM 426 X090 DAP D 1 -3.692 -8.895 -1.334 1.00 0.00 H +HETATM 427 X091 DAP D 1 -1.773 -9.453 -0.552 1.00 0.00 C +HETATM 428 X092 DAP D 1 -2.152 -9.560 0.461 1.00 0.00 H +HETATM 429 X093 DAP D 1 -0.379 -9.820 -0.734 1.00 0.00 C +HETATM 430 X094 DAP D 1 0.345 -8.983 -0.887 1.00 0.00 H +HETATM 431 X095 DAP D 1 -0.372 -10.493 -1.553 1.00 0.00 H +HETATM 432 X096 DAP D 1 0.138 -10.649 0.425 1.00 0.00 C +HETATM 433 X097 DAP D 1 -0.436 -11.572 0.527 1.00 0.00 H +HETATM 434 X098 DAP D 1 1.186 -10.498 1.170 1.00 0.00 C +HETATM 435 X099 DAP D 1 1.444 -11.189 2.009 1.00 0.00 H +HETATM 436 X100 DAP D 1 2.027 -9.280 1.158 1.00 0.00 C +HETATM 437 X101 DAP D 1 2.606 -9.110 0.235 1.00 0.00 H +HETATM 438 X102 DAP D 1 2.770 -9.498 1.980 1.00 0.00 H +HETATM 439 X103 DAP D 1 1.236 -8.050 1.423 1.00 0.00 C +HETATM 440 X104 DAP D 1 0.837 -7.472 0.633 1.00 0.00 H +HETATM 441 X105 DAP D 1 0.990 -7.600 2.629 1.00 0.00 C +HETATM 442 X106 DAP D 1 1.263 -8.201 3.448 1.00 0.00 H +HETATM 443 X107 DAP D 1 0.325 -6.388 3.031 1.00 0.00 C +HETATM 444 X108 DAP D 1 -0.147 -5.987 2.104 1.00 0.00 H +HETATM 445 X109 DAP D 1 -0.559 -6.660 3.712 1.00 0.00 H +HETATM 446 X110 DAP D 1 1.262 -5.481 3.796 1.00 0.00 C +HETATM 447 X111 DAP D 1 1.102 -6.185 4.588 1.00 0.00 H +HETATM 448 X112 DAP D 1 0.599 -4.788 3.221 1.00 0.00 H +HETATM 449 X113 DAP D 1 0.903 -4.496 4.944 1.00 0.00 C +HETATM 450 X114 DAP D 1 0.768 -3.479 4.570 1.00 0.00 H +HETATM 451 X115 DAP D 1 -0.059 -4.617 5.430 1.00 0.00 H +HETATM 452 X116 DAP D 1 -0.130 -5.367 -1.429 1.00 0.00 C +HETATM 453 X117 DAP D 1 0.299 -6.098 -0.693 1.00 0.00 H +HETATM 454 X118 DAP D 1 0.660 -5.068 -2.093 1.00 0.00 H +HETATM 455 X119 DAP D 1 -0.639 -4.115 -0.694 1.00 0.00 C +HETATM 456 X120 DAP D 1 -1.496 -4.318 -0.080 1.00 0.00 H +HETATM 457 X121 DAP D 1 -0.996 -3.387 -1.442 1.00 0.00 H +HETATM 458 X122 DAP D 1 0.439 -3.470 0.159 1.00 0.00 C +HETATM 459 X123 DAP D 1 0.864 -4.308 0.741 1.00 0.00 H +HETATM 460 X124 DAP D 1 1.328 -2.998 -0.357 1.00 0.00 H +HETATM 461 X125 DAP D 1 -0.072 -2.395 1.142 1.00 0.00 C +HETATM 462 X126 DAP D 1 0.740 -2.205 1.853 1.00 0.00 H +HETATM 463 X127 DAP D 1 -0.944 -2.822 1.667 1.00 0.00 H +HETATM 464 X128 DAP D 1 -0.322 -1.461 0.623 1.00 0.00 H +TER 465 DAP D 1 +HETATM 466 X000 DAP E 1 4.776 6.769 -4.215 1.00 0.00 C +HETATM 467 X001 DAP E 1 4.806 6.860 -5.262 1.00 0.00 H +HETATM 468 X002 DAP E 1 3.836 6.249 -3.991 1.00 0.00 H +HETATM 469 X003 DAP E 1 6.060 6.055 -3.871 1.00 0.00 C +HETATM 470 X004 DAP E 1 6.788 6.741 -3.498 1.00 0.00 H +HETATM 471 X005 DAP E 1 6.193 4.697 -3.838 1.00 0.00 C +HETATM 472 X006 DAP E 1 7.035 4.219 -3.384 1.00 0.00 H +HETATM 473 X007 DAP E 1 5.143 3.756 -4.303 1.00 0.00 C +HETATM 474 X008 DAP E 1 5.351 3.432 -5.304 1.00 0.00 H +HETATM 475 X009 DAP E 1 4.194 4.172 -4.322 1.00 0.00 H +HETATM 476 X010 DAP E 1 4.977 2.513 -3.549 1.00 0.00 C +HETATM 477 X011 DAP E 1 4.893 1.608 -4.156 1.00 0.00 H +HETATM 478 X012 DAP E 1 5.034 2.205 -2.204 1.00 0.00 C +HETATM 479 X013 DAP E 1 5.005 1.178 -1.828 1.00 0.00 H +HETATM 480 X014 DAP E 1 5.331 3.299 -1.201 1.00 0.00 C +HETATM 481 X015 DAP E 1 6.336 3.630 -1.378 1.00 0.00 H +HETATM 482 X016 DAP E 1 5.351 2.874 -0.205 1.00 0.00 H +HETATM 483 X017 DAP E 1 4.416 4.456 -1.138 1.00 0.00 C +HETATM 484 X018 DAP E 1 4.161 4.917 -2.030 1.00 0.00 H +HETATM 485 X019 DAP E 1 3.855 5.063 -0.068 1.00 0.00 C +HETATM 486 X020 DAP E 1 3.259 5.946 -0.184 1.00 0.00 H +HETATM 487 X021 DAP E 1 4.029 4.704 1.343 1.00 0.00 C +HETATM 488 X022 DAP E 1 4.352 3.603 1.403 1.00 0.00 H +HETATM 489 X023 DAP E 1 2.980 4.660 1.767 1.00 0.00 H +HETATM 490 X024 DAP E 1 4.970 5.602 2.051 1.00 0.00 C +HETATM 491 X025 DAP E 1 4.499 6.436 2.589 1.00 0.00 H +HETATM 492 X026 DAP E 1 6.310 5.367 2.109 1.00 0.00 C +HETATM 493 X027 DAP E 1 6.806 5.987 2.806 1.00 0.00 H +HETATM 494 X028 DAP E 1 7.178 4.255 1.530 1.00 0.00 C +HETATM 495 X029 DAP E 1 7.668 4.585 0.598 1.00 0.00 H +HETATM 496 X030 DAP E 1 6.610 3.421 1.154 1.00 0.00 H +HETATM 497 X031 DAP E 1 8.340 3.660 2.364 1.00 0.00 C +HETATM 498 X032 DAP E 1 8.122 3.675 3.432 1.00 0.00 H +HETATM 499 X033 DAP E 1 9.207 4.269 2.368 1.00 0.00 H +HETATM 500 X034 DAP E 1 8.756 2.233 1.991 1.00 0.00 C +HETATM 501 X035 DAP E 1 8.971 2.125 0.920 1.00 0.00 H +HETATM 502 X036 DAP E 1 9.658 1.987 2.525 1.00 0.00 H +HETATM 503 X037 DAP E 1 4.829 8.204 -3.538 1.00 0.00 C +HETATM 504 X038 DAP E 1 5.781 8.731 -3.731 1.00 0.00 H +HETATM 505 X039 DAP E 1 4.168 8.848 -4.070 1.00 0.00 H +HETATM 506 X040 DAP E 1 4.347 8.253 -2.142 1.00 0.00 C +HETATM 507 X041 DAP E 1 3.809 9.132 -1.971 1.00 0.00 H +HETATM 508 X042 DAP E 1 3.612 7.463 -1.923 1.00 0.00 H +HETATM 509 X043 DAP E 1 5.542 8.149 -1.069 1.00 0.00 C +HETATM 510 X044 DAP E 1 5.902 7.153 -1.092 1.00 0.00 H +HETATM 511 X045 DAP E 1 6.479 8.709 -1.389 1.00 0.00 H +HETATM 512 X046 DAP E 1 5.172 8.434 0.407 1.00 0.00 C +HETATM 513 X047 DAP E 1 4.298 7.758 0.604 1.00 0.00 H +HETATM 514 X048 DAP E 1 4.879 9.469 0.601 1.00 0.00 H +HETATM 515 X049 DAP E 1 6.030 8.256 1.155 1.00 0.00 H +HETATM 516 X050 DAP E 1 7.728 1.218 2.386 1.00 0.00 C +HETATM 517 X051 DAP E 1 7.850 0.012 2.377 1.00 0.00 O +HETATM 518 X052 DAP E 1 6.589 1.756 2.713 1.00 0.00 O +HETATM 519 X053 DAP E 1 5.817 1.267 3.825 1.00 0.00 C +HETATM 520 X054 DAP E 1 6.464 0.870 4.592 1.00 0.00 H +HETATM 521 X055 DAP E 1 5.070 0.508 3.531 1.00 0.00 H +HETATM 522 X056 DAP E 1 5.218 2.586 4.350 1.00 0.00 C +HETATM 523 X057 DAP E 1 5.704 3.469 3.914 1.00 0.00 H +HETATM 524 X058 DAP E 1 5.371 2.753 5.877 1.00 0.00 C +HETATM 525 X059 DAP E 1 6.416 3.017 6.159 1.00 0.00 H +HETATM 526 X060 DAP E 1 4.640 3.469 6.225 1.00 0.00 H +HETATM 527 X061 DAP E 1 5.123 1.575 6.686 1.00 0.00 O +HETATM 528 X062 DAP E 1 5.345 1.745 8.248 1.00 0.00 P +HETATM 529 X063 DAP E 1 4.081 2.738 8.622 1.00 0.00 O +HETATM 530 X064 DAP E 1 2.726 2.319 8.398 1.00 0.00 C +HETATM 531 X065 DAP E 1 2.453 1.448 9.011 1.00 0.00 H +HETATM 532 X066 DAP E 1 2.612 1.865 7.387 1.00 0.00 H +HETATM 533 X067 DAP E 1 1.706 3.424 8.547 1.00 0.00 C +HETATM 534 X068 DAP E 1 1.726 3.823 9.552 1.00 0.00 H +HETATM 535 X069 DAP E 1 0.383 2.904 8.081 1.00 0.00 O +HETATM 536 X070 DAP E 1 0.654 2.173 7.464 1.00 0.00 H +HETATM 537 X071 DAP E 1 2.086 4.643 7.635 1.00 0.00 C +HETATM 538 X072 DAP E 1 2.765 5.270 8.101 1.00 0.00 H +HETATM 539 X073 DAP E 1 2.579 4.259 6.687 1.00 0.00 H +HETATM 540 X074 DAP E 1 6.609 2.419 8.539 1.00 0.00 O +HETATM 541 X075 DAP E 1 5.106 0.424 8.783 1.00 0.00 O +HETATM 542 X076 DAP E 1 3.804 2.506 3.963 1.00 0.00 O +HETATM 543 X077 DAP E 1 3.022 3.555 4.268 1.00 0.00 C +HETATM 544 X078 DAP E 1 3.408 4.700 4.538 1.00 0.00 O +HETATM 545 X079 DAP E 1 0.840 5.287 7.375 1.00 0.00 O +HETATM 546 X080 DAP E 1 0.257 4.588 7.324 1.00 0.00 H +HETATM 547 X081 DAP E 1 1.780 1.175 -6.751 1.00 0.00 C +HETATM 548 X082 DAP E 1 1.244 1.408 -7.710 1.00 0.00 H +HETATM 549 X083 DAP E 1 0.957 0.906 -6.101 1.00 0.00 H +HETATM 550 X084 DAP E 1 2.691 0.075 -7.004 1.00 0.00 C +HETATM 551 X085 DAP E 1 3.039 0.077 -8.067 1.00 0.00 H +HETATM 552 X086 DAP E 1 3.385 -0.715 -6.229 1.00 0.00 C +HETATM 553 X087 DAP E 1 4.211 -1.263 -6.624 1.00 0.00 H +HETATM 554 X088 DAP E 1 3.116 -0.797 -4.738 1.00 0.00 C +HETATM 555 X089 DAP E 1 3.355 0.181 -4.354 1.00 0.00 H +HETATM 556 X090 DAP E 1 2.094 -1.110 -4.694 1.00 0.00 H +HETATM 557 X091 DAP E 1 3.904 -1.928 -4.091 1.00 0.00 C +HETATM 558 X092 DAP E 1 4.332 -2.636 -4.854 1.00 0.00 H +HETATM 559 X093 DAP E 1 4.047 -2.272 -2.798 1.00 0.00 C +HETATM 560 X094 DAP E 1 4.671 -3.135 -2.621 1.00 0.00 H +HETATM 561 X095 DAP E 1 3.652 -1.453 -1.615 1.00 0.00 C +HETATM 562 X096 DAP E 1 2.786 -1.857 -1.127 1.00 0.00 H +HETATM 563 X097 DAP E 1 3.322 -0.491 -1.997 1.00 0.00 H +HETATM 564 X098 DAP E 1 4.787 -1.266 -0.623 1.00 0.00 C +HETATM 565 X099 DAP E 1 5.817 -1.512 -0.941 1.00 0.00 H +HETATM 566 X100 DAP E 1 4.625 -0.715 0.599 1.00 0.00 C +HETATM 567 X101 DAP E 1 5.444 -0.593 1.257 1.00 0.00 H +HETATM 568 X102 DAP E 1 3.335 -0.382 1.196 1.00 0.00 C +HETATM 569 X103 DAP E 1 3.331 -0.584 2.263 1.00 0.00 H +HETATM 570 X104 DAP E 1 2.480 -0.950 0.802 1.00 0.00 H +HETATM 571 X105 DAP E 1 3.033 1.043 0.982 1.00 0.00 C +HETATM 572 X106 DAP E 1 3.726 1.520 0.331 1.00 0.00 H +HETATM 573 X107 DAP E 1 2.024 1.779 1.340 1.00 0.00 C +HETATM 574 X108 DAP E 1 2.103 2.765 0.972 1.00 0.00 H +HETATM 575 X109 DAP E 1 0.928 1.506 2.273 1.00 0.00 C +HETATM 576 X110 DAP E 1 0.114 2.177 2.072 1.00 0.00 H +HETATM 577 X111 DAP E 1 0.607 0.497 2.161 1.00 0.00 H +HETATM 578 X112 DAP E 1 1.350 1.723 3.730 1.00 0.00 C +HETATM 579 X113 DAP E 1 1.982 0.912 3.999 1.00 0.00 H +HETATM 580 X114 DAP E 1 0.402 1.448 4.189 1.00 0.00 H +HETATM 581 X115 DAP E 1 1.560 3.179 4.125 1.00 0.00 C +HETATM 582 X116 DAP E 1 1.049 3.920 3.432 1.00 0.00 H +HETATM 583 X117 DAP E 1 1.093 3.260 5.131 1.00 0.00 H +HETATM 584 X118 DAP E 1 2.380 2.488 -6.188 1.00 0.00 C +HETATM 585 X119 DAP E 1 2.650 2.293 -5.129 1.00 0.00 H +HETATM 586 X120 DAP E 1 3.362 2.654 -6.636 1.00 0.00 H +HETATM 587 X121 DAP E 1 1.560 3.762 -6.378 1.00 0.00 C +HETATM 588 X122 DAP E 1 1.526 3.873 -7.474 1.00 0.00 H +HETATM 589 X123 DAP E 1 0.504 3.701 -6.053 1.00 0.00 H +HETATM 590 X124 DAP E 1 2.183 5.011 -5.858 1.00 0.00 C +HETATM 591 X125 DAP E 1 2.304 4.846 -4.825 1.00 0.00 H +HETATM 592 X126 DAP E 1 3.177 5.051 -6.263 1.00 0.00 H +HETATM 593 X127 DAP E 1 1.331 6.274 -6.136 1.00 0.00 C +HETATM 594 X128 DAP E 1 2.010 7.105 -6.117 1.00 0.00 H +HETATM 595 X129 DAP E 1 0.542 6.414 -5.407 1.00 0.00 H +HETATM 596 X130 DAP E 1 0.966 6.316 -7.178 1.00 0.00 H +TER 597 DAP E 1 +HETATM 598 X000 DAP F 1 9.002 3.332 -4.884 1.00 0.00 C +HETATM 599 X001 DAP F 1 8.582 4.292 -5.130 1.00 0.00 H +HETATM 600 X002 DAP F 1 8.193 2.690 -4.593 1.00 0.00 H +HETATM 601 X003 DAP F 1 9.686 2.748 -6.084 1.00 0.00 C +HETATM 602 X004 DAP F 1 9.926 3.419 -6.878 1.00 0.00 H +HETATM 603 X005 DAP F 1 9.918 1.420 -6.251 1.00 0.00 C +HETATM 604 X006 DAP F 1 10.298 1.086 -7.197 1.00 0.00 H +HETATM 605 X007 DAP F 1 9.569 0.396 -5.309 1.00 0.00 C +HETATM 606 X008 DAP F 1 9.501 0.892 -4.315 1.00 0.00 H +HETATM 607 X009 DAP F 1 10.307 -0.396 -5.233 1.00 0.00 H +HETATM 608 X010 DAP F 1 8.240 -0.182 -5.612 1.00 0.00 C +HETATM 609 X011 DAP F 1 7.870 -0.202 -6.609 1.00 0.00 H +HETATM 610 X012 DAP F 1 7.301 -0.436 -4.742 1.00 0.00 C +HETATM 611 X013 DAP F 1 6.254 -0.556 -5.020 1.00 0.00 H +HETATM 612 X014 DAP F 1 7.377 -0.637 -3.268 1.00 0.00 C +HETATM 613 X015 DAP F 1 8.075 -1.485 -3.052 1.00 0.00 H +HETATM 614 X016 DAP F 1 6.370 -0.846 -2.913 1.00 0.00 H +HETATM 615 X017 DAP F 1 7.816 0.561 -2.543 1.00 0.00 C +HETATM 616 X018 DAP F 1 7.552 1.583 -2.922 1.00 0.00 H +HETATM 617 X019 DAP F 1 8.537 0.587 -1.441 1.00 0.00 C +HETATM 618 X020 DAP F 1 8.626 1.557 -0.930 1.00 0.00 H +HETATM 619 X021 DAP F 1 9.117 -0.513 -0.632 1.00 0.00 C +HETATM 620 X022 DAP F 1 9.184 -1.433 -1.225 1.00 0.00 H +HETATM 621 X023 DAP F 1 8.516 -0.746 0.272 1.00 0.00 H +HETATM 622 X024 DAP F 1 10.480 -0.055 -0.286 1.00 0.00 C +HETATM 623 X025 DAP F 1 10.984 0.501 -1.060 1.00 0.00 H +HETATM 624 X026 DAP F 1 11.118 -0.230 0.865 1.00 0.00 C +HETATM 625 X027 DAP F 1 12.080 0.161 1.061 1.00 0.00 H +HETATM 626 X028 DAP F 1 10.662 -1.017 2.072 1.00 0.00 C +HETATM 627 X029 DAP F 1 9.690 -1.428 1.973 1.00 0.00 H +HETATM 628 X030 DAP F 1 10.677 -0.209 2.865 1.00 0.00 H +HETATM 629 X031 DAP F 1 11.755 -1.984 2.492 1.00 0.00 C +HETATM 630 X032 DAP F 1 11.604 -2.281 3.529 1.00 0.00 H +HETATM 631 X033 DAP F 1 12.750 -1.545 2.448 1.00 0.00 H +HETATM 632 X034 DAP F 1 11.632 -3.264 1.629 1.00 0.00 C +HETATM 633 X035 DAP F 1 10.842 -3.085 0.879 1.00 0.00 H +HETATM 634 X036 DAP F 1 12.621 -3.492 1.211 1.00 0.00 H +HETATM 635 X037 DAP F 1 10.002 3.393 -3.725 1.00 0.00 C +HETATM 636 X038 DAP F 1 10.304 2.428 -3.308 1.00 0.00 H +HETATM 637 X039 DAP F 1 10.952 3.819 -4.158 1.00 0.00 H +HETATM 638 X040 DAP F 1 9.405 4.296 -2.577 1.00 0.00 C +HETATM 639 X041 DAP F 1 8.749 5.002 -3.009 1.00 0.00 H +HETATM 640 X042 DAP F 1 8.660 3.729 -1.994 1.00 0.00 H +HETATM 641 X043 DAP F 1 10.417 5.058 -1.676 1.00 0.00 C +HETATM 642 X044 DAP F 1 10.979 4.382 -1.054 1.00 0.00 H +HETATM 643 X045 DAP F 1 11.074 5.611 -2.337 1.00 0.00 H +HETATM 644 X046 DAP F 1 9.841 6.179 -0.928 1.00 0.00 C +HETATM 645 X047 DAP F 1 10.365 6.479 -0.045 1.00 0.00 H +HETATM 646 X048 DAP F 1 8.852 5.882 -0.619 1.00 0.00 H +HETATM 647 X049 DAP F 1 9.761 7.103 -1.526 1.00 0.00 H +HETATM 648 X050 DAP F 1 11.192 -4.457 2.459 1.00 0.00 C +HETATM 649 X051 DAP F 1 11.844 -5.460 2.668 1.00 0.00 O +HETATM 650 X052 DAP F 1 9.998 -4.293 2.878 1.00 0.00 O +HETATM 651 X053 DAP F 1 9.332 -5.274 3.738 1.00 0.00 C +HETATM 652 X054 DAP F 1 9.697 -5.174 4.745 1.00 0.00 H +HETATM 653 X055 DAP F 1 9.492 -6.323 3.407 1.00 0.00 H +HETATM 654 X056 DAP F 1 7.840 -4.920 3.535 1.00 0.00 C +HETATM 655 X057 DAP F 1 7.556 -3.834 3.380 1.00 0.00 H +HETATM 656 X058 DAP F 1 7.080 -5.341 4.799 1.00 0.00 C +HETATM 657 X059 DAP F 1 7.591 -6.174 5.339 1.00 0.00 H +HETATM 658 X060 DAP F 1 6.041 -5.722 4.549 1.00 0.00 H +HETATM 659 X061 DAP F 1 6.965 -4.249 5.738 1.00 0.00 O +HETATM 660 X062 DAP F 1 8.145 -3.741 6.785 1.00 0.00 P +HETATM 661 X063 DAP F 1 9.114 -2.677 5.854 1.00 0.00 O +HETATM 662 X064 DAP F 1 8.626 -1.405 5.329 1.00 0.00 C +HETATM 663 X065 DAP F 1 7.532 -1.495 5.153 1.00 0.00 H +HETATM 664 X066 DAP F 1 9.026 -1.308 4.342 1.00 0.00 H +HETATM 665 X067 DAP F 1 8.959 -0.265 6.374 1.00 0.00 C +HETATM 666 X068 DAP F 1 9.862 -0.522 6.910 1.00 0.00 H +HETATM 667 X069 DAP F 1 7.851 0.021 7.390 1.00 0.00 N +HETATM 668 X070 DAP F 1 6.889 0.099 6.905 1.00 0.00 H +HETATM 669 X071 DAP F 1 7.751 -0.720 8.021 1.00 0.00 H +HETATM 670 X072 DAP F 1 7.888 0.877 7.962 1.00 0.00 H +HETATM 671 X073 DAP F 1 9.335 0.931 5.566 1.00 0.00 C +HETATM 672 X074 DAP F 1 9.026 -4.872 7.217 1.00 0.00 O +HETATM 673 X075 DAP F 1 7.605 -2.780 7.783 1.00 0.00 O +HETATM 674 X076 DAP F 1 7.338 -5.850 2.523 1.00 0.00 O +HETATM 675 X077 DAP F 1 7.148 -5.524 1.219 1.00 0.00 C +HETATM 676 X078 DAP F 1 6.695 -6.339 0.510 1.00 0.00 O +HETATM 677 X079 DAP F 1 8.420 1.631 5.336 1.00 0.00 O +HETATM 678 X080 DAP F 1 10.433 1.074 5.123 1.00 0.00 O +HETATM 679 X081 DAP F 1 5.558 0.508 -8.460 1.00 0.00 C +HETATM 680 X082 DAP F 1 4.727 0.556 -9.085 1.00 0.00 H +HETATM 681 X083 DAP F 1 5.346 0.637 -7.363 1.00 0.00 H +HETATM 682 X084 DAP F 1 6.322 -0.803 -8.687 1.00 0.00 C +HETATM 683 X085 DAP F 1 7.289 -0.880 -8.193 1.00 0.00 H +HETATM 684 X086 DAP F 1 5.868 -1.913 -9.221 1.00 0.00 C +HETATM 685 X087 DAP F 1 6.454 -2.827 -9.351 1.00 0.00 H +HETATM 686 X088 DAP F 1 4.480 -2.107 -9.731 1.00 0.00 C +HETATM 687 X089 DAP F 1 4.492 -2.699 -10.624 1.00 0.00 H +HETATM 688 X090 DAP F 1 4.204 -1.190 -10.177 1.00 0.00 H +HETATM 689 X091 DAP F 1 3.502 -2.545 -8.728 1.00 0.00 C +HETATM 690 X092 DAP F 1 2.611 -1.918 -8.720 1.00 0.00 H +HETATM 691 X093 DAP F 1 3.634 -3.442 -7.720 1.00 0.00 C +HETATM 692 X094 DAP F 1 2.794 -3.544 -7.037 1.00 0.00 H +HETATM 693 X095 DAP F 1 4.796 -4.308 -7.500 1.00 0.00 C +HETATM 694 X096 DAP F 1 5.384 -4.383 -8.425 1.00 0.00 H +HETATM 695 X097 DAP F 1 4.395 -5.343 -7.226 1.00 0.00 H +HETATM 696 X098 DAP F 1 5.685 -3.812 -6.441 1.00 0.00 C +HETATM 697 X099 DAP F 1 5.933 -2.724 -6.533 1.00 0.00 H +HETATM 698 X100 DAP F 1 6.110 -4.626 -5.498 1.00 0.00 C +HETATM 699 X101 DAP F 1 5.639 -5.647 -5.435 1.00 0.00 H +HETATM 700 X102 DAP F 1 7.128 -4.382 -4.440 1.00 0.00 C +HETATM 701 X103 DAP F 1 6.822 -3.568 -3.767 1.00 0.00 H +HETATM 702 X104 DAP F 1 7.929 -3.947 -5.008 1.00 0.00 H +HETATM 703 X105 DAP F 1 7.448 -5.557 -3.590 1.00 0.00 C +HETATM 704 X106 DAP F 1 7.389 -6.515 -4.085 1.00 0.00 H +HETATM 705 X107 DAP F 1 8.100 -5.529 -2.412 1.00 0.00 C +HETATM 706 X108 DAP F 1 8.257 -6.437 -1.861 1.00 0.00 H +HETATM 707 X109 DAP F 1 8.372 -4.242 -1.668 1.00 0.00 C +HETATM 708 X110 DAP F 1 9.361 -4.400 -1.150 1.00 0.00 H +HETATM 709 X111 DAP F 1 8.583 -3.350 -2.350 1.00 0.00 H +HETATM 710 X112 DAP F 1 7.291 -3.735 -0.657 1.00 0.00 C +HETATM 711 X113 DAP F 1 6.298 -4.018 -0.995 1.00 0.00 H +HETATM 712 X114 DAP F 1 7.225 -2.714 -0.835 1.00 0.00 H +HETATM 713 X115 DAP F 1 7.422 -4.035 0.795 1.00 0.00 C +HETATM 714 X116 DAP F 1 8.426 -3.706 1.177 1.00 0.00 H +HETATM 715 X117 DAP F 1 6.721 -3.405 1.290 1.00 0.00 H +HETATM 716 X118 DAP F 1 6.459 1.628 -8.625 1.00 0.00 C +HETATM 717 X119 DAP F 1 7.262 1.625 -7.927 1.00 0.00 H +HETATM 718 X120 DAP F 1 6.887 1.588 -9.625 1.00 0.00 H +HETATM 719 X121 DAP F 1 5.907 2.993 -8.367 1.00 0.00 C +HETATM 720 X122 DAP F 1 5.432 3.008 -7.376 1.00 0.00 H +HETATM 721 X123 DAP F 1 6.706 3.707 -8.408 1.00 0.00 H +HETATM 722 X124 DAP F 1 4.836 3.355 -9.379 1.00 0.00 C +HETATM 723 X125 DAP F 1 5.296 3.406 -10.375 1.00 0.00 H +HETATM 724 X126 DAP F 1 4.083 2.579 -9.409 1.00 0.00 H +HETATM 725 X127 DAP F 1 4.113 4.659 -9.173 1.00 0.00 C +HETATM 726 X128 DAP F 1 4.745 5.403 -8.665 1.00 0.00 H +HETATM 727 X129 DAP F 1 3.267 4.622 -8.465 1.00 0.00 H +HETATM 728 X130 DAP F 1 3.771 5.099 -10.123 1.00 0.00 H +TER 729 DAP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 CHL A 1 -6.923 -7.188 2.872 1.00 0.00 C +HETATM 2 X001 CHL A 1 -6.081 -6.469 2.800 1.00 0.00 H +HETATM 3 X002 CHL A 1 -6.906 -7.657 1.828 1.00 0.00 H +HETATM 4 X003 CHL A 1 -6.647 -8.237 3.960 1.00 0.00 C +HETATM 5 X004 CHL A 1 -7.340 -9.048 3.825 1.00 0.00 H +HETATM 6 X005 CHL A 1 -5.633 -8.743 3.822 1.00 0.00 H +HETATM 7 X006 CHL A 1 -6.668 -7.649 5.344 1.00 0.00 C +HETATM 8 X007 CHL A 1 -5.831 -6.984 5.462 1.00 0.00 H +HETATM 9 X008 CHL A 1 -7.993 -6.969 5.648 1.00 0.00 C +HETATM 10 X009 CHL A 1 -8.738 -7.819 5.808 1.00 0.00 H +HETATM 11 X010 CHL A 1 -7.883 -6.362 6.532 1.00 0.00 H +HETATM 12 X011 CHL A 1 -8.479 -6.070 4.462 1.00 0.00 C +HETATM 13 X012 CHL A 1 -8.923 -4.807 4.668 1.00 0.00 C +HETATM 14 X013 CHL A 1 -9.039 -4.446 5.691 1.00 0.00 H +HETATM 15 X014 CHL A 1 -9.277 -3.795 3.622 1.00 0.00 C +HETATM 16 X015 CHL A 1 -10.182 -3.382 3.957 1.00 0.00 H +HETATM 17 X016 CHL A 1 -8.480 -3.026 3.664 1.00 0.00 H +HETATM 18 X017 CHL A 1 -9.500 -4.406 2.266 1.00 0.00 C +HETATM 19 X018 CHL A 1 -10.535 -4.814 2.255 1.00 0.00 H +HETATM 20 X019 CHL A 1 -8.389 -5.518 1.920 1.00 0.00 C +HETATM 21 X020 CHL A 1 -7.426 -4.985 1.883 1.00 0.00 H +HETATM 22 X021 CHL A 1 -8.357 -6.604 3.042 1.00 0.00 C +HETATM 23 X022 CHL A 1 -8.516 -5.975 0.459 1.00 0.00 C +HETATM 24 X023 CHL A 1 -7.760 -6.628 0.229 1.00 0.00 H +HETATM 25 X024 CHL A 1 -9.518 -6.451 0.285 1.00 0.00 H +HETATM 26 X025 CHL A 1 -8.579 -4.758 -0.482 1.00 0.00 C +HETATM 27 X026 CHL A 1 -7.583 -4.266 -0.309 1.00 0.00 H +HETATM 28 X027 CHL A 1 -8.551 -5.045 -1.566 1.00 0.00 H +HETATM 29 X028 CHL A 1 -9.692 -3.708 -0.282 1.00 0.00 C +HETATM 30 X029 CHL A 1 -9.408 -3.240 1.197 1.00 0.00 C +HETATM 31 X030 CHL A 1 -8.344 -2.981 1.149 1.00 0.00 H +HETATM 32 X031 CHL A 1 -10.132 -1.987 1.412 1.00 0.00 C +HETATM 33 X032 CHL A 1 -11.163 -2.236 1.629 1.00 0.00 H +HETATM 34 X033 CHL A 1 -9.636 -1.420 2.270 1.00 0.00 H +HETATM 35 X034 CHL A 1 -10.008 -1.237 0.065 1.00 0.00 C +HETATM 36 X035 CHL A 1 -10.910 -0.724 -0.325 1.00 0.00 H +HETATM 37 X036 CHL A 1 -9.271 -0.477 0.265 1.00 0.00 H +HETATM 38 X037 CHL A 1 -9.459 -2.301 -0.965 1.00 0.00 C +HETATM 39 X038 CHL A 1 -8.337 -2.192 -0.982 1.00 0.00 H +HETATM 40 X039 CHL A 1 -11.135 -4.258 -0.417 1.00 0.00 C +HETATM 41 X040 CHL A 1 -11.875 -3.478 -0.217 1.00 0.00 H +HETATM 42 X041 CHL A 1 -11.331 -5.028 0.334 1.00 0.00 H +HETATM 43 X042 CHL A 1 -11.310 -4.586 -1.414 1.00 0.00 H +HETATM 44 X043 CHL A 1 -9.509 -7.572 2.796 1.00 0.00 C +HETATM 45 X044 CHL A 1 -9.382 -8.382 3.490 1.00 0.00 H +HETATM 46 X045 CHL A 1 -9.624 -7.903 1.730 1.00 0.00 H +HETATM 47 X046 CHL A 1 -10.420 -7.130 3.103 1.00 0.00 H +HETATM 48 X047 CHL A 1 -9.995 -2.101 -2.443 1.00 0.00 C +HETATM 49 X048 CHL A 1 -11.087 -2.314 -2.590 1.00 0.00 H +HETATM 50 X049 CHL A 1 -9.372 -3.025 -3.513 1.00 0.00 C +HETATM 51 X050 CHL A 1 -9.764 -2.828 -4.525 1.00 0.00 H +HETATM 52 X051 CHL A 1 -9.491 -4.035 -3.165 1.00 0.00 H +HETATM 53 X052 CHL A 1 -8.310 -2.782 -3.642 1.00 0.00 H +HETATM 54 X053 CHL A 1 -9.800 -0.638 -2.751 1.00 0.00 C +HETATM 55 X054 CHL A 1 -10.411 0.067 -2.149 1.00 0.00 H +HETATM 56 X055 CHL A 1 -8.839 -0.348 -2.382 1.00 0.00 H +HETATM 57 X056 CHL A 1 -9.949 -0.139 -4.256 1.00 0.00 C +HETATM 58 X057 CHL A 1 -9.359 -0.788 -4.820 1.00 0.00 H +HETATM 59 X058 CHL A 1 -10.931 -0.465 -4.656 1.00 0.00 H +HETATM 60 X059 CHL A 1 -9.691 1.407 -4.429 1.00 0.00 C +HETATM 61 X060 CHL A 1 -8.737 1.603 -3.979 1.00 0.00 H +HETATM 62 X061 CHL A 1 -9.445 1.668 -5.482 1.00 0.00 H +HETATM 63 X062 CHL A 1 -10.660 2.362 -3.802 1.00 0.00 C +HETATM 64 X063 CHL A 1 -10.567 2.440 -2.714 1.00 0.00 H +HETATM 65 X064 CHL A 1 -12.139 1.922 -3.985 1.00 0.00 C +HETATM 66 X065 CHL A 1 -12.760 2.468 -3.270 1.00 0.00 H +HETATM 67 X066 CHL A 1 -12.250 0.926 -3.635 1.00 0.00 H +HETATM 68 X067 CHL A 1 -12.542 1.999 -4.956 1.00 0.00 H +HETATM 69 X068 CHL A 1 -10.459 3.792 -4.179 1.00 0.00 C +HETATM 70 X069 CHL A 1 -9.477 4.082 -3.789 1.00 0.00 H +HETATM 71 X070 CHL A 1 -11.219 4.535 -3.794 1.00 0.00 H +HETATM 72 X071 CHL A 1 -10.450 3.855 -5.231 1.00 0.00 H +HETATM 73 X072 CHL A 1 -6.615 -8.839 6.138 1.00 0.00 O +HETATM 74 X073 CHL A 1 -5.733 -9.244 6.088 1.00 0.00 H +TER 75 CHL A 1 +HETATM 76 X000 DAP B 1 -2.502 6.079 -6.317 1.00 0.00 C +HETATM 77 X001 DAP B 1 -1.808 6.583 -7.014 1.00 0.00 H +HETATM 78 X002 DAP B 1 -3.449 6.138 -6.830 1.00 0.00 H +HETATM 79 X003 DAP B 1 -1.976 4.728 -5.943 1.00 0.00 C +HETATM 80 X004 DAP B 1 -1.299 4.666 -5.108 1.00 0.00 H +HETATM 81 X005 DAP B 1 -2.460 3.598 -6.517 1.00 0.00 C +HETATM 82 X006 DAP B 1 -3.353 3.678 -7.241 1.00 0.00 H +HETATM 83 X007 DAP B 1 -2.138 2.191 -6.175 1.00 0.00 C +HETATM 84 X008 DAP B 1 -1.209 2.178 -5.710 1.00 0.00 H +HETATM 85 X009 DAP B 1 -2.084 1.685 -7.137 1.00 0.00 H +HETATM 86 X010 DAP B 1 -3.117 1.493 -5.221 1.00 0.00 C +HETATM 87 X011 DAP B 1 -3.379 0.558 -5.566 1.00 0.00 H +HETATM 88 X012 DAP B 1 -3.556 1.876 -3.984 1.00 0.00 C +HETATM 89 X013 DAP B 1 -3.966 1.125 -3.390 1.00 0.00 H +HETATM 90 X014 DAP B 1 -3.384 3.171 -3.208 1.00 0.00 C +HETATM 91 X015 DAP B 1 -2.472 3.639 -3.533 1.00 0.00 H +HETATM 92 X016 DAP B 1 -3.369 2.967 -2.132 1.00 0.00 H +HETATM 93 X017 DAP B 1 -4.393 4.151 -3.667 1.00 0.00 C +HETATM 94 X018 DAP B 1 -4.441 4.218 -4.771 1.00 0.00 H +HETATM 95 X019 DAP B 1 -5.162 4.966 -2.946 1.00 0.00 C +HETATM 96 X020 DAP B 1 -5.822 5.721 -3.382 1.00 0.00 H +HETATM 97 X021 DAP B 1 -5.338 5.022 -1.477 1.00 0.00 C +HETATM 98 X022 DAP B 1 -5.230 3.991 -1.153 1.00 0.00 H +HETATM 99 X023 DAP B 1 -6.253 5.428 -1.197 1.00 0.00 H +HETATM 100 X024 DAP B 1 -4.228 5.714 -0.808 1.00 0.00 C +HETATM 101 X025 DAP B 1 -3.239 5.284 -1.027 1.00 0.00 H +HETATM 102 X026 DAP B 1 -4.237 6.829 -0.094 1.00 0.00 C +HETATM 103 X027 DAP B 1 -3.256 7.212 0.373 1.00 0.00 H +HETATM 104 X028 DAP B 1 -5.446 7.561 0.291 1.00 0.00 C +HETATM 105 X029 DAP B 1 -6.252 7.437 -0.472 1.00 0.00 H +HETATM 106 X030 DAP B 1 -5.259 8.646 0.191 1.00 0.00 H +HETATM 107 X031 DAP B 1 -5.969 7.092 1.671 1.00 0.00 C +HETATM 108 X032 DAP B 1 -6.016 5.989 1.504 1.00 0.00 H +HETATM 109 X033 DAP B 1 -6.970 7.546 1.878 1.00 0.00 H +HETATM 110 X034 DAP B 1 -5.124 7.396 2.898 1.00 0.00 C +HETATM 111 X035 DAP B 1 -4.095 6.934 2.852 1.00 0.00 H +HETATM 112 X036 DAP B 1 -4.951 8.430 3.151 1.00 0.00 H +HETATM 113 X037 DAP B 1 -2.593 6.846 -5.009 1.00 0.00 C +HETATM 114 X038 DAP B 1 -3.448 6.537 -4.471 1.00 0.00 H +HETATM 115 X039 DAP B 1 -1.655 6.679 -4.466 1.00 0.00 H +HETATM 116 X040 DAP B 1 -2.795 8.312 -5.106 1.00 0.00 C +HETATM 117 X041 DAP B 1 -2.100 8.743 -5.894 1.00 0.00 H +HETATM 118 X042 DAP B 1 -3.804 8.474 -5.505 1.00 0.00 H +HETATM 119 X043 DAP B 1 -2.563 9.082 -3.818 1.00 0.00 C +HETATM 120 X044 DAP B 1 -1.493 9.155 -3.690 1.00 0.00 H +HETATM 121 X045 DAP B 1 -2.834 10.131 -4.019 1.00 0.00 H +HETATM 122 X046 DAP B 1 -3.302 8.520 -2.553 1.00 0.00 C +HETATM 123 X047 DAP B 1 -2.793 7.628 -2.354 1.00 0.00 H +HETATM 124 X048 DAP B 1 -4.381 8.421 -2.740 1.00 0.00 H +HETATM 125 X049 DAP B 1 -3.280 9.205 -1.708 1.00 0.00 H +HETATM 126 X050 DAP B 1 -5.787 6.760 4.118 1.00 0.00 C +HETATM 127 X051 DAP B 1 -6.806 7.220 4.611 1.00 0.00 O +HETATM 128 X052 DAP B 1 -5.253 5.582 4.399 1.00 0.00 O +HETATM 129 X053 DAP B 1 -5.755 4.725 5.493 1.00 0.00 C +HETATM 130 X054 DAP B 1 -5.562 5.191 6.419 1.00 0.00 H +HETATM 131 X055 DAP B 1 -4.990 3.882 5.598 1.00 0.00 H +HETATM 132 X056 DAP B 1 -7.192 4.134 5.184 1.00 0.00 C +HETATM 133 X057 DAP B 1 -7.763 5.000 5.417 1.00 0.00 H +HETATM 134 X058 DAP B 1 -7.619 2.882 6.027 1.00 0.00 C +HETATM 135 X059 DAP B 1 -8.622 2.643 5.537 1.00 0.00 H +HETATM 136 X060 DAP B 1 -7.918 3.170 7.074 1.00 0.00 H +HETATM 137 X061 DAP B 1 -6.628 1.909 6.088 1.00 0.00 O +HETATM 138 X062 DAP B 1 -5.775 1.576 7.412 1.00 0.00 P +HETATM 139 X063 DAP B 1 -6.901 1.134 8.410 1.00 0.00 O +HETATM 140 X064 DAP B 1 -6.538 0.228 8.346 1.00 0.00 H +HETATM 141 X065 DAP B 1 -5.032 2.728 7.981 1.00 0.00 O +HETATM 142 X066 DAP B 1 -5.265 0.183 7.539 1.00 0.00 O +HETATM 143 X067 DAP B 1 -7.326 3.904 3.773 1.00 0.00 O +HETATM 144 X068 DAP B 1 -8.613 3.979 3.333 1.00 0.00 C +HETATM 145 X069 DAP B 1 -9.592 4.122 3.962 1.00 0.00 O +HETATM 146 X070 DAP B 1 -6.447 2.779 -6.777 1.00 0.00 C +HETATM 147 X071 DAP B 1 -7.448 2.601 -7.197 1.00 0.00 H +HETATM 148 X072 DAP B 1 -6.497 2.434 -5.765 1.00 0.00 H +HETATM 149 X073 DAP B 1 -5.519 1.836 -7.460 1.00 0.00 C +HETATM 150 X074 DAP B 1 -4.524 2.296 -7.689 1.00 0.00 H +HETATM 151 X075 DAP B 1 -5.784 0.642 -7.936 1.00 0.00 C +HETATM 152 X076 DAP B 1 -4.986 0.190 -8.529 1.00 0.00 H +HETATM 153 X077 DAP B 1 -7.036 -0.163 -7.681 1.00 0.00 C +HETATM 154 X078 DAP B 1 -7.709 0.428 -7.055 1.00 0.00 H +HETATM 155 X079 DAP B 1 -7.447 -0.362 -8.702 1.00 0.00 H +HETATM 156 X080 DAP B 1 -6.786 -1.447 -7.034 1.00 0.00 C +HETATM 157 X081 DAP B 1 -6.902 -2.315 -7.706 1.00 0.00 H +HETATM 158 X082 DAP B 1 -6.351 -1.456 -5.789 1.00 0.00 C +HETATM 159 X083 DAP B 1 -5.976 -2.385 -5.388 1.00 0.00 H +HETATM 160 X084 DAP B 1 -6.320 -0.286 -4.853 1.00 0.00 C +HETATM 161 X085 DAP B 1 -7.024 0.467 -5.126 1.00 0.00 H +HETATM 162 X086 DAP B 1 -5.366 0.241 -4.931 1.00 0.00 H +HETATM 163 X087 DAP B 1 -6.463 -0.748 -3.522 1.00 0.00 C +HETATM 164 X088 DAP B 1 -6.747 -1.740 -3.397 1.00 0.00 H +HETATM 165 X089 DAP B 1 -6.402 0.014 -2.400 1.00 0.00 C +HETATM 166 X090 DAP B 1 -6.487 -0.517 -1.405 1.00 0.00 H +HETATM 167 X091 DAP B 1 -6.248 1.492 -2.329 1.00 0.00 C +HETATM 168 X092 DAP B 1 -6.118 1.920 -3.238 1.00 0.00 H +HETATM 169 X093 DAP B 1 -5.294 1.688 -1.792 1.00 0.00 H +HETATM 170 X094 DAP B 1 -7.376 2.200 -1.617 1.00 0.00 C +HETATM 171 X095 DAP B 1 -7.767 3.110 -2.104 1.00 0.00 H +HETATM 172 X096 DAP B 1 -8.102 1.657 -0.649 1.00 0.00 C +HETATM 173 X097 DAP B 1 -7.799 0.764 -0.085 1.00 0.00 H +HETATM 174 X098 DAP B 1 -9.306 2.410 -0.168 1.00 0.00 C +HETATM 175 X099 DAP B 1 -9.335 3.361 -0.611 1.00 0.00 H +HETATM 176 X100 DAP B 1 -10.269 1.891 -0.446 1.00 0.00 H +HETATM 177 X101 DAP B 1 -9.200 2.498 1.369 1.00 0.00 C +HETATM 178 X102 DAP B 1 -8.595 1.669 1.745 1.00 0.00 H +HETATM 179 X103 DAP B 1 -10.198 2.394 1.817 1.00 0.00 H +HETATM 180 X104 DAP B 1 -8.664 3.825 1.851 1.00 0.00 C +HETATM 181 X105 DAP B 1 -7.651 3.896 1.428 1.00 0.00 H +HETATM 182 X106 DAP B 1 -9.239 4.691 1.529 1.00 0.00 H +HETATM 183 X107 DAP B 1 -6.116 4.234 -6.903 1.00 0.00 C +HETATM 184 X108 DAP B 1 -5.140 4.359 -6.726 1.00 0.00 H +HETATM 185 X109 DAP B 1 -6.411 4.563 -7.902 1.00 0.00 H +HETATM 186 X110 DAP B 1 -6.951 5.167 -6.074 1.00 0.00 C +HETATM 187 X111 DAP B 1 -7.983 5.215 -6.373 1.00 0.00 H +HETATM 188 X112 DAP B 1 -7.081 4.853 -5.084 1.00 0.00 H +HETATM 189 X113 DAP B 1 -6.448 6.557 -6.024 1.00 0.00 C +HETATM 190 X114 DAP B 1 -5.362 6.583 -5.901 1.00 0.00 H +HETATM 191 X115 DAP B 1 -6.662 7.030 -6.973 1.00 0.00 H +HETATM 192 X116 DAP B 1 -7.207 7.405 -4.918 1.00 0.00 C +HETATM 193 X117 DAP B 1 -7.117 7.047 -3.904 1.00 0.00 H +HETATM 194 X118 DAP B 1 -8.239 7.565 -5.047 1.00 0.00 H +HETATM 195 X119 DAP B 1 -6.777 8.395 -4.742 1.00 0.00 H +TER 196 DAP B 1 +HETATM 197 X000 DAP C 1 0.591 8.025 -1.477 1.00 0.00 C +HETATM 198 X001 DAP C 1 0.847 8.992 -1.779 1.00 0.00 H +HETATM 199 X002 DAP C 1 -0.512 8.060 -1.457 1.00 0.00 H +HETATM 200 X003 DAP C 1 0.982 6.961 -2.467 1.00 0.00 C +HETATM 201 X004 DAP C 1 1.797 7.182 -3.134 1.00 0.00 H +HETATM 202 X005 DAP C 1 0.232 5.824 -2.554 1.00 0.00 C +HETATM 203 X006 DAP C 1 0.539 5.047 -3.200 1.00 0.00 H +HETATM 204 X007 DAP C 1 -1.022 5.520 -1.845 1.00 0.00 C +HETATM 205 X008 DAP C 1 -1.845 5.495 -2.604 1.00 0.00 H +HETATM 206 X009 DAP C 1 -1.273 6.258 -1.075 1.00 0.00 H +HETATM 207 X010 DAP C 1 -1.088 4.183 -1.184 1.00 0.00 C +HETATM 208 X011 DAP C 1 -1.017 3.337 -1.930 1.00 0.00 H +HETATM 209 X012 DAP C 1 -1.133 3.822 0.115 1.00 0.00 C +HETATM 210 X013 DAP C 1 -1.215 2.742 0.332 1.00 0.00 H +HETATM 211 X014 DAP C 1 -1.119 4.698 1.304 1.00 0.00 C +HETATM 212 X015 DAP C 1 -0.863 5.683 0.982 1.00 0.00 H +HETATM 213 X016 DAP C 1 -0.302 4.412 1.944 1.00 0.00 H +HETATM 214 X017 DAP C 1 -2.417 4.741 2.069 1.00 0.00 C +HETATM 215 X018 DAP C 1 -3.218 5.335 1.642 1.00 0.00 H +HETATM 216 X019 DAP C 1 -2.666 4.311 3.295 1.00 0.00 C +HETATM 217 X020 DAP C 1 -3.703 4.428 3.728 1.00 0.00 H +HETATM 218 X021 DAP C 1 -1.776 3.582 4.197 1.00 0.00 C +HETATM 219 X022 DAP C 1 -1.257 4.286 4.880 1.00 0.00 H +HETATM 220 X023 DAP C 1 -1.101 2.964 3.665 1.00 0.00 H +HETATM 221 X024 DAP C 1 -2.549 2.663 5.091 1.00 0.00 C +HETATM 222 X025 DAP C 1 -3.091 3.076 5.929 1.00 0.00 H +HETATM 223 X026 DAP C 1 -2.719 1.391 4.956 1.00 0.00 C +HETATM 224 X027 DAP C 1 -3.292 0.853 5.694 1.00 0.00 H +HETATM 225 X028 DAP C 1 -2.258 0.555 3.856 1.00 0.00 C +HETATM 226 X029 DAP C 1 -1.731 1.103 3.048 1.00 0.00 H +HETATM 227 X030 DAP C 1 -3.174 0.157 3.413 1.00 0.00 H +HETATM 228 X031 DAP C 1 -1.372 -0.635 4.226 1.00 0.00 C +HETATM 229 X032 DAP C 1 -0.299 -0.415 4.532 1.00 0.00 H +HETATM 230 X033 DAP C 1 -1.175 -1.281 3.359 1.00 0.00 H +HETATM 231 X034 DAP C 1 -2.063 -1.521 5.318 1.00 0.00 C +HETATM 232 X035 DAP C 1 -1.899 -1.263 6.355 1.00 0.00 H +HETATM 233 X036 DAP C 1 -3.134 -1.420 5.240 1.00 0.00 H +HETATM 234 X037 DAP C 1 1.143 7.599 -0.084 1.00 0.00 C +HETATM 235 X038 DAP C 1 1.114 6.572 0.036 1.00 0.00 H +HETATM 236 X039 DAP C 1 2.170 7.891 0.040 1.00 0.00 H +HETATM 237 X040 DAP C 1 0.365 8.363 0.967 1.00 0.00 C +HETATM 238 X041 DAP C 1 0.254 9.417 0.577 1.00 0.00 H +HETATM 239 X042 DAP C 1 -0.626 7.991 0.842 1.00 0.00 H +HETATM 240 X043 DAP C 1 0.961 8.236 2.371 1.00 0.00 C +HETATM 241 X044 DAP C 1 2.013 8.513 2.307 1.00 0.00 H +HETATM 242 X045 DAP C 1 0.465 8.953 3.037 1.00 0.00 H +HETATM 243 X046 DAP C 1 0.991 6.808 2.950 1.00 0.00 C +HETATM 244 X047 DAP C 1 1.500 6.789 3.944 1.00 0.00 H +HETATM 245 X048 DAP C 1 1.437 6.022 2.309 1.00 0.00 H +HETATM 246 X049 DAP C 1 -0.040 6.499 3.127 1.00 0.00 H +HETATM 247 X050 DAP C 1 -1.855 -2.974 5.067 1.00 0.00 C +HETATM 248 X051 DAP C 1 -1.707 -3.511 3.969 1.00 0.00 O +HETATM 249 X052 DAP C 1 -1.980 -3.685 6.219 1.00 0.00 O +HETATM 250 X053 DAP C 1 -2.756 -4.939 6.255 1.00 0.00 C +HETATM 251 X054 DAP C 1 -2.124 -5.631 6.774 1.00 0.00 H +HETATM 252 X055 DAP C 1 -2.835 -5.284 5.302 1.00 0.00 H +HETATM 253 X056 DAP C 1 -4.111 -4.690 6.976 1.00 0.00 C +HETATM 254 X057 DAP C 1 -4.848 -5.543 6.879 1.00 0.00 H +HETATM 255 X058 DAP C 1 -3.948 -4.361 8.454 1.00 0.00 C +HETATM 256 X059 DAP C 1 -4.328 -5.264 8.919 1.00 0.00 H +HETATM 257 X060 DAP C 1 -4.627 -3.481 8.656 1.00 0.00 H +HETATM 258 X061 DAP C 1 -2.622 -4.006 8.842 1.00 0.00 O +HETATM 259 X062 DAP C 1 -2.460 -3.378 10.378 1.00 0.00 P +HETATM 260 X063 DAP C 1 -2.451 -1.777 10.207 1.00 0.00 O +HETATM 261 X064 DAP C 1 -3.451 -1.176 9.530 1.00 0.00 C +HETATM 262 X065 DAP C 1 -4.424 -1.560 9.894 1.00 0.00 H +HETATM 263 X066 DAP C 1 -3.471 -1.281 8.456 1.00 0.00 H +HETATM 264 X067 DAP C 1 -3.289 0.339 9.898 1.00 0.00 C +HETATM 265 X068 DAP C 1 -3.318 0.462 10.990 1.00 0.00 H +HETATM 266 X069 DAP C 1 -4.078 0.951 9.444 1.00 0.00 H +HETATM 267 X070 DAP C 1 -2.148 1.132 9.366 1.00 0.00 N +HETATM 268 X071 DAP C 1 -0.813 0.736 9.923 1.00 0.00 C +HETATM 269 X072 DAP C 1 -0.497 -0.155 9.358 1.00 0.00 H +HETATM 270 X073 DAP C 1 -1.029 0.437 10.970 1.00 0.00 H +HETATM 271 X074 DAP C 1 -0.146 1.549 9.779 1.00 0.00 H +HETATM 272 X075 DAP C 1 -2.060 1.056 7.914 1.00 0.00 C +HETATM 273 X076 DAP C 1 -1.356 1.790 7.533 1.00 0.00 H +HETATM 274 X077 DAP C 1 -3.051 1.221 7.381 1.00 0.00 H +HETATM 275 X078 DAP C 1 -1.740 0.072 7.641 1.00 0.00 H +HETATM 276 X079 DAP C 1 -2.428 2.544 9.736 1.00 0.00 C +HETATM 277 X080 DAP C 1 -3.180 2.911 9.024 1.00 0.00 H +HETATM 278 X081 DAP C 1 -1.480 2.932 9.393 1.00 0.00 H +HETATM 279 X082 DAP C 1 -2.668 2.650 10.786 1.00 0.00 H +HETATM 280 X083 DAP C 1 -1.093 -3.705 10.784 1.00 0.00 O +HETATM 281 X084 DAP C 1 -3.670 -3.662 11.185 1.00 0.00 O +HETATM 282 X085 DAP C 1 -4.710 -3.577 6.170 1.00 0.00 O +HETATM 283 X086 DAP C 1 -5.155 -3.843 4.925 1.00 0.00 C +HETATM 284 X087 DAP C 1 -5.274 -4.939 4.499 1.00 0.00 O +HETATM 285 X088 DAP C 1 -2.767 -0.081 0.136 1.00 0.00 C +HETATM 286 X089 DAP C 1 -2.487 -1.084 0.443 1.00 0.00 H +HETATM 287 X090 DAP C 1 -2.028 0.643 0.296 1.00 0.00 H +HETATM 288 X091 DAP C 1 -2.991 -0.056 -1.310 1.00 0.00 C +HETATM 289 X092 DAP C 1 -2.925 0.911 -1.684 1.00 0.00 H +HETATM 290 X093 DAP C 1 -3.389 -1.155 -2.002 1.00 0.00 C +HETATM 291 X094 DAP C 1 -3.697 -1.007 -3.072 1.00 0.00 H +HETATM 292 X095 DAP C 1 -3.598 -2.579 -1.563 1.00 0.00 C +HETATM 293 X096 DAP C 1 -3.272 -2.812 -0.536 1.00 0.00 H +HETATM 294 X097 DAP C 1 -2.963 -3.197 -2.230 1.00 0.00 H +HETATM 295 X098 DAP C 1 -4.985 -3.035 -1.684 1.00 0.00 C +HETATM 296 X099 DAP C 1 -5.823 -2.378 -1.828 1.00 0.00 H +HETATM 297 X100 DAP C 1 -5.370 -4.328 -1.670 1.00 0.00 C +HETATM 298 X101 DAP C 1 -6.432 -4.569 -1.842 1.00 0.00 H +HETATM 299 X102 DAP C 1 -4.489 -5.499 -1.496 1.00 0.00 C +HETATM 300 X103 DAP C 1 -3.533 -5.142 -1.076 1.00 0.00 H +HETATM 301 X104 DAP C 1 -4.207 -5.927 -2.454 1.00 0.00 H +HETATM 302 X105 DAP C 1 -5.044 -6.537 -0.484 1.00 0.00 C +HETATM 303 X106 DAP C 1 -5.892 -7.057 -0.746 1.00 0.00 H +HETATM 304 X107 DAP C 1 -4.392 -6.946 0.597 1.00 0.00 C +HETATM 305 X108 DAP C 1 -4.930 -7.706 1.070 1.00 0.00 H +HETATM 306 X109 DAP C 1 -3.182 -6.429 1.288 1.00 0.00 C +HETATM 307 X110 DAP C 1 -2.276 -6.539 0.644 1.00 0.00 H +HETATM 308 X111 DAP C 1 -2.996 -7.077 2.174 1.00 0.00 H +HETATM 309 X112 DAP C 1 -3.254 -5.011 1.715 1.00 0.00 C +HETATM 310 X113 DAP C 1 -2.304 -4.661 2.197 1.00 0.00 H +HETATM 311 X114 DAP C 1 -4.298 -4.197 1.497 1.00 0.00 C +HETATM 312 X115 DAP C 1 -5.157 -4.463 0.894 1.00 0.00 H +HETATM 313 X116 DAP C 1 -4.344 -2.828 2.082 1.00 0.00 C +HETATM 314 X117 DAP C 1 -3.500 -2.501 2.610 1.00 0.00 H +HETATM 315 X118 DAP C 1 -4.226 -2.205 1.226 1.00 0.00 H +HETATM 316 X119 DAP C 1 -5.709 -2.588 2.838 1.00 0.00 C +HETATM 317 X120 DAP C 1 -6.422 -3.390 2.463 1.00 0.00 H +HETATM 318 X121 DAP C 1 -6.145 -1.638 2.446 1.00 0.00 H +HETATM 319 X122 DAP C 1 -5.712 -2.565 4.343 1.00 0.00 C +HETATM 320 X123 DAP C 1 -5.236 -1.645 4.717 1.00 0.00 H +HETATM 321 X124 DAP C 1 -6.679 -2.408 4.621 1.00 0.00 H +HETATM 322 X125 DAP C 1 -4.047 0.393 0.773 1.00 0.00 C +HETATM 323 X126 DAP C 1 -4.990 0.066 0.260 1.00 0.00 H +HETATM 324 X127 DAP C 1 -4.066 -0.205 1.712 1.00 0.00 H +HETATM 325 X128 DAP C 1 -4.094 1.961 1.055 1.00 0.00 C +HETATM 326 X129 DAP C 1 -4.115 2.436 0.046 1.00 0.00 H +HETATM 327 X130 DAP C 1 -3.226 2.298 1.567 1.00 0.00 H +HETATM 328 X131 DAP C 1 -5.470 2.405 1.795 1.00 0.00 C +HETATM 329 X132 DAP C 1 -5.678 3.484 1.952 1.00 0.00 H +HETATM 330 X133 DAP C 1 -6.252 2.023 1.149 1.00 0.00 H +HETATM 331 X134 DAP C 1 -5.677 1.597 3.110 1.00 0.00 C +HETATM 332 X135 DAP C 1 -5.185 2.043 3.971 1.00 0.00 H +HETATM 333 X136 DAP C 1 -5.308 0.538 3.043 1.00 0.00 H +HETATM 334 X137 DAP C 1 -6.722 1.486 3.418 1.00 0.00 H +TER 335 DAP C 1 +HETATM 336 X000 DAP D 1 -0.791 -0.415 -3.827 1.00 0.00 C +HETATM 337 X001 DAP D 1 -0.237 0.284 -4.458 1.00 0.00 H +HETATM 338 X002 DAP D 1 -1.669 0.039 -3.433 1.00 0.00 H +HETATM 339 X003 DAP D 1 -1.146 -1.566 -4.638 1.00 0.00 C +HETATM 340 X004 DAP D 1 -1.425 -2.367 -4.058 1.00 0.00 H +HETATM 341 X005 DAP D 1 -0.837 -1.786 -5.876 1.00 0.00 C +HETATM 342 X006 DAP D 1 -0.280 -1.019 -6.451 1.00 0.00 H +HETATM 343 X007 DAP D 1 -0.882 -3.007 -6.657 1.00 0.00 C +HETATM 344 X008 DAP D 1 0.158 -3.126 -6.916 1.00 0.00 H +HETATM 345 X009 DAP D 1 -1.330 -2.882 -7.577 1.00 0.00 H +HETATM 346 X010 DAP D 1 -1.397 -4.187 -5.959 1.00 0.00 C +HETATM 347 X011 DAP D 1 -2.467 -4.277 -5.684 1.00 0.00 H +HETATM 348 X012 DAP D 1 -0.705 -5.295 -5.629 1.00 0.00 C +HETATM 349 X013 DAP D 1 -1.198 -6.097 -5.132 1.00 0.00 H +HETATM 350 X014 DAP D 1 0.789 -5.405 -5.854 1.00 0.00 C +HETATM 351 X015 DAP D 1 1.067 -5.027 -6.881 1.00 0.00 H +HETATM 352 X016 DAP D 1 1.238 -6.419 -5.812 1.00 0.00 H +HETATM 353 X017 DAP D 1 1.542 -4.502 -4.882 1.00 0.00 C +HETATM 354 X018 DAP D 1 1.123 -3.515 -4.735 1.00 0.00 H +HETATM 355 X019 DAP D 1 2.508 -4.852 -4.077 1.00 0.00 C +HETATM 356 X020 DAP D 1 2.845 -4.133 -3.346 1.00 0.00 H +HETATM 357 X021 DAP D 1 3.198 -6.150 -4.153 1.00 0.00 C +HETATM 358 X022 DAP D 1 3.666 -6.255 -5.123 1.00 0.00 H +HETATM 359 X023 DAP D 1 2.502 -7.000 -4.070 1.00 0.00 H +HETATM 360 X024 DAP D 1 4.287 -6.312 -3.155 1.00 0.00 C +HETATM 361 X025 DAP D 1 5.207 -6.638 -3.653 1.00 0.00 H +HETATM 362 X026 DAP D 1 4.255 -6.062 -1.809 1.00 0.00 C +HETATM 363 X027 DAP D 1 5.119 -6.296 -1.166 1.00 0.00 H +HETATM 364 X028 DAP D 1 3.079 -5.708 -0.938 1.00 0.00 C +HETATM 365 X029 DAP D 1 2.324 -6.528 -1.002 1.00 0.00 H +HETATM 366 X030 DAP D 1 2.556 -4.872 -1.287 1.00 0.00 H +HETATM 367 X031 DAP D 1 3.339 -5.568 0.592 1.00 0.00 C +HETATM 368 X032 DAP D 1 3.944 -6.484 0.869 1.00 0.00 H +HETATM 369 X033 DAP D 1 2.422 -5.581 1.063 1.00 0.00 H +HETATM 370 X034 DAP D 1 4.085 -4.326 0.956 1.00 0.00 C +HETATM 371 X035 DAP D 1 3.389 -3.551 0.666 1.00 0.00 H +HETATM 372 X036 DAP D 1 4.990 -4.254 0.441 1.00 0.00 H +HETATM 373 X037 DAP D 1 0.029 -0.756 -2.617 1.00 0.00 C +HETATM 374 X038 DAP D 1 -0.673 -1.351 -2.064 1.00 0.00 H +HETATM 375 X039 DAP D 1 0.998 -1.221 -2.865 1.00 0.00 H +HETATM 376 X040 DAP D 1 0.458 0.461 -1.863 1.00 0.00 C +HETATM 377 X041 DAP D 1 -0.440 0.765 -1.263 1.00 0.00 H +HETATM 378 X042 DAP D 1 1.170 0.187 -1.057 1.00 0.00 H +HETATM 379 X043 DAP D 1 0.961 1.622 -2.664 1.00 0.00 C +HETATM 380 X044 DAP D 1 1.546 1.265 -3.463 1.00 0.00 H +HETATM 381 X045 DAP D 1 0.100 2.183 -3.086 1.00 0.00 H +HETATM 382 X046 DAP D 1 1.835 2.486 -1.792 1.00 0.00 C +HETATM 383 X047 DAP D 1 2.073 3.470 -2.338 1.00 0.00 H +HETATM 384 X048 DAP D 1 2.689 1.921 -1.476 1.00 0.00 H +HETATM 385 X049 DAP D 1 1.220 2.835 -0.913 1.00 0.00 H +HETATM 386 X050 DAP D 1 4.208 -4.198 2.510 1.00 0.00 C +HETATM 387 X051 DAP D 1 3.856 -5.106 3.252 1.00 0.00 O +HETATM 388 X052 DAP D 1 4.678 -3.017 2.891 1.00 0.00 O +HETATM 389 X053 DAP D 1 4.679 -2.636 4.281 1.00 0.00 C +HETATM 390 X054 DAP D 1 5.025 -1.612 4.330 1.00 0.00 H +HETATM 391 X055 DAP D 1 5.456 -3.316 4.770 1.00 0.00 H +HETATM 392 X056 DAP D 1 3.285 -2.734 4.885 1.00 0.00 C +HETATM 393 X057 DAP D 1 2.524 -2.708 4.119 1.00 0.00 H +HETATM 394 X058 DAP D 1 2.951 -1.556 5.823 1.00 0.00 C +HETATM 395 X059 DAP D 1 3.011 -0.663 5.234 1.00 0.00 H +HETATM 396 X060 DAP D 1 3.657 -1.362 6.631 1.00 0.00 H +HETATM 397 X061 DAP D 1 1.692 -1.762 6.317 1.00 0.00 O +HETATM 398 X062 DAP D 1 0.980 -0.727 7.266 1.00 0.00 P +HETATM 399 X063 DAP D 1 1.985 -0.627 8.514 1.00 0.00 O +HETATM 400 X064 DAP D 1 1.952 -1.536 9.577 1.00 0.00 C +HETATM 401 X065 DAP D 1 1.111 -1.318 10.207 1.00 0.00 H +HETATM 402 X066 DAP D 1 2.950 -1.370 10.055 1.00 0.00 H +HETATM 403 X067 DAP D 1 1.890 -3.014 9.180 1.00 0.00 C +HETATM 404 X068 DAP D 1 2.594 -3.110 8.297 1.00 0.00 H +HETATM 405 X069 DAP D 1 2.325 -3.703 9.949 1.00 0.00 H +HETATM 406 X070 DAP D 1 0.597 -3.622 8.682 1.00 0.00 N +HETATM 407 X071 DAP D 1 0.724 -4.558 8.203 1.00 0.00 H +HETATM 408 X072 DAP D 1 -0.008 -3.806 9.516 1.00 0.00 H +HETATM 409 X073 DAP D 1 0.035 -2.954 8.065 1.00 0.00 H +HETATM 410 X074 DAP D 1 -0.228 -1.350 7.788 1.00 0.00 O +HETATM 411 X075 DAP D 1 0.877 0.612 6.566 1.00 0.00 O +HETATM 412 X076 DAP D 1 3.248 -3.912 5.714 1.00 0.00 O +HETATM 413 X077 DAP D 1 2.090 -4.556 5.982 1.00 0.00 C +HETATM 414 X078 DAP D 1 1.984 -5.279 6.942 1.00 0.00 O +HETATM 415 X079 DAP D 1 -1.097 -5.964 -2.209 1.00 0.00 C +HETATM 416 X080 DAP D 1 -1.710 -5.385 -2.824 1.00 0.00 H +HETATM 417 X081 DAP D 1 -1.780 -6.434 -1.551 1.00 0.00 H +HETATM 418 X082 DAP D 1 -0.541 -7.063 -3.104 1.00 0.00 C +HETATM 419 X083 DAP D 1 0.366 -6.681 -3.583 1.00 0.00 H +HETATM 420 X084 DAP D 1 -0.881 -8.329 -3.325 1.00 0.00 C +HETATM 421 X085 DAP D 1 -0.236 -8.923 -3.978 1.00 0.00 H +HETATM 422 X086 DAP D 1 -2.164 -8.949 -2.898 1.00 0.00 C +HETATM 423 X087 DAP D 1 -2.984 -8.532 -3.475 1.00 0.00 H +HETATM 424 X088 DAP D 1 -2.129 -10.016 -3.176 1.00 0.00 H +HETATM 425 X089 DAP D 1 -2.361 -8.912 -1.413 1.00 0.00 C +HETATM 426 X090 DAP D 1 -3.257 -8.341 -1.170 1.00 0.00 H +HETATM 427 X091 DAP D 1 -1.557 -9.393 -0.513 1.00 0.00 C +HETATM 428 X092 DAP D 1 -1.889 -9.300 0.544 1.00 0.00 H +HETATM 429 X093 DAP D 1 -0.277 -10.152 -0.697 1.00 0.00 C +HETATM 430 X094 DAP D 1 0.518 -9.442 -1.132 1.00 0.00 H +HETATM 431 X095 DAP D 1 -0.487 -10.862 -1.501 1.00 0.00 H +HETATM 432 X096 DAP D 1 0.086 -10.841 0.541 1.00 0.00 C +HETATM 433 X097 DAP D 1 -0.508 -11.749 0.726 1.00 0.00 H +HETATM 434 X098 DAP D 1 1.038 -10.532 1.419 1.00 0.00 C +HETATM 435 X099 DAP D 1 1.205 -11.201 2.264 1.00 0.00 H +HETATM 436 X100 DAP D 1 1.917 -9.315 1.260 1.00 0.00 C +HETATM 437 X101 DAP D 1 2.241 -9.264 0.275 1.00 0.00 H +HETATM 438 X102 DAP D 1 2.690 -9.290 1.993 1.00 0.00 H +HETATM 439 X103 DAP D 1 1.095 -8.106 1.567 1.00 0.00 C +HETATM 440 X104 DAP D 1 0.391 -7.837 0.785 1.00 0.00 H +HETATM 441 X105 DAP D 1 1.084 -7.475 2.741 1.00 0.00 C +HETATM 442 X106 DAP D 1 1.848 -7.775 3.409 1.00 0.00 H +HETATM 443 X107 DAP D 1 0.263 -6.386 3.128 1.00 0.00 C +HETATM 444 X108 DAP D 1 -0.183 -6.103 2.228 1.00 0.00 H +HETATM 445 X109 DAP D 1 -0.436 -6.653 3.940 1.00 0.00 H +HETATM 446 X110 DAP D 1 1.112 -5.219 3.707 1.00 0.00 C +HETATM 447 X111 DAP D 1 1.417 -5.966 4.394 1.00 0.00 H +HETATM 448 X112 DAP D 1 0.126 -4.723 3.459 1.00 0.00 H +HETATM 449 X113 DAP D 1 0.894 -4.396 5.035 1.00 0.00 C +HETATM 450 X114 DAP D 1 0.752 -3.361 4.894 1.00 0.00 H +HETATM 451 X115 DAP D 1 0.009 -4.726 5.612 1.00 0.00 H +HETATM 452 X116 DAP D 1 -0.074 -5.276 -1.323 1.00 0.00 C +HETATM 453 X117 DAP D 1 0.304 -6.013 -0.538 1.00 0.00 H +HETATM 454 X118 DAP D 1 0.736 -4.914 -1.932 1.00 0.00 H +HETATM 455 X119 DAP D 1 -0.523 -4.038 -0.606 1.00 0.00 C +HETATM 456 X120 DAP D 1 -1.463 -4.307 -0.148 1.00 0.00 H +HETATM 457 X121 DAP D 1 -0.641 -3.364 -1.437 1.00 0.00 H +HETATM 458 X122 DAP D 1 0.494 -3.315 0.375 1.00 0.00 C +HETATM 459 X123 DAP D 1 0.885 -3.944 1.176 1.00 0.00 H +HETATM 460 X124 DAP D 1 1.513 -3.192 -0.064 1.00 0.00 H +HETATM 461 X125 DAP D 1 -0.105 -2.145 1.009 1.00 0.00 C +HETATM 462 X126 DAP D 1 0.587 -1.755 1.729 1.00 0.00 H +HETATM 463 X127 DAP D 1 -1.118 -2.261 1.463 1.00 0.00 H +HETATM 464 X128 DAP D 1 -0.223 -1.334 0.261 1.00 0.00 H +TER 465 DAP D 1 +HETATM 466 X000 DAP E 1 4.580 6.769 -4.032 1.00 0.00 C +HETATM 467 X001 DAP E 1 4.448 6.765 -5.067 1.00 0.00 H +HETATM 468 X002 DAP E 1 3.698 6.414 -3.496 1.00 0.00 H +HETATM 469 X003 DAP E 1 5.799 6.057 -3.512 1.00 0.00 C +HETATM 470 X004 DAP E 1 6.584 6.671 -3.125 1.00 0.00 H +HETATM 471 X005 DAP E 1 5.971 4.735 -3.637 1.00 0.00 C +HETATM 472 X006 DAP E 1 6.886 4.289 -3.317 1.00 0.00 H +HETATM 473 X007 DAP E 1 5.052 3.754 -4.214 1.00 0.00 C +HETATM 474 X008 DAP E 1 5.382 3.491 -5.179 1.00 0.00 H +HETATM 475 X009 DAP E 1 4.078 4.150 -4.394 1.00 0.00 H +HETATM 476 X010 DAP E 1 4.992 2.490 -3.438 1.00 0.00 C +HETATM 477 X011 DAP E 1 5.079 1.574 -4.071 1.00 0.00 H +HETATM 478 X012 DAP E 1 5.054 2.257 -2.159 1.00 0.00 C +HETATM 479 X013 DAP E 1 5.031 1.206 -1.790 1.00 0.00 H +HETATM 480 X014 DAP E 1 5.284 3.313 -1.102 1.00 0.00 C +HETATM 481 X015 DAP E 1 6.287 3.810 -1.194 1.00 0.00 H +HETATM 482 X016 DAP E 1 5.337 2.773 -0.118 1.00 0.00 H +HETATM 483 X017 DAP E 1 4.270 4.314 -1.100 1.00 0.00 C +HETATM 484 X018 DAP E 1 3.919 4.666 -2.044 1.00 0.00 H +HETATM 485 X019 DAP E 1 3.696 4.870 -0.019 1.00 0.00 C +HETATM 486 X020 DAP E 1 2.862 5.554 -0.119 1.00 0.00 H +HETATM 487 X021 DAP E 1 4.093 4.634 1.388 1.00 0.00 C +HETATM 488 X022 DAP E 1 4.492 3.619 1.593 1.00 0.00 H +HETATM 489 X023 DAP E 1 3.175 4.466 1.987 1.00 0.00 H +HETATM 490 X024 DAP E 1 5.049 5.600 2.008 1.00 0.00 C +HETATM 491 X025 DAP E 1 4.567 6.435 2.532 1.00 0.00 H +HETATM 492 X026 DAP E 1 6.446 5.555 2.020 1.00 0.00 C +HETATM 493 X027 DAP E 1 7.071 6.285 2.483 1.00 0.00 H +HETATM 494 X028 DAP E 1 7.285 4.460 1.399 1.00 0.00 C +HETATM 495 X029 DAP E 1 7.748 4.756 0.499 1.00 0.00 H +HETATM 496 X030 DAP E 1 6.659 3.723 1.017 1.00 0.00 H +HETATM 497 X031 DAP E 1 8.244 3.774 2.349 1.00 0.00 C +HETATM 498 X032 DAP E 1 7.834 3.751 3.353 1.00 0.00 H +HETATM 499 X033 DAP E 1 9.111 4.387 2.490 1.00 0.00 H +HETATM 500 X034 DAP E 1 8.686 2.334 1.923 1.00 0.00 C +HETATM 501 X035 DAP E 1 8.859 2.282 0.829 1.00 0.00 H +HETATM 502 X036 DAP E 1 9.642 2.088 2.463 1.00 0.00 H +HETATM 503 X037 DAP E 1 4.670 8.237 -3.574 1.00 0.00 C +HETATM 504 X038 DAP E 1 5.658 8.697 -3.780 1.00 0.00 H +HETATM 505 X039 DAP E 1 3.916 8.793 -4.219 1.00 0.00 H +HETATM 506 X040 DAP E 1 4.315 8.407 -2.030 1.00 0.00 C +HETATM 507 X041 DAP E 1 4.069 9.444 -1.809 1.00 0.00 H +HETATM 508 X042 DAP E 1 3.378 7.842 -1.762 1.00 0.00 H +HETATM 509 X043 DAP E 1 5.410 8.084 -1.100 1.00 0.00 C +HETATM 510 X044 DAP E 1 5.500 7.032 -1.036 1.00 0.00 H +HETATM 511 X045 DAP E 1 6.363 8.509 -1.515 1.00 0.00 H +HETATM 512 X046 DAP E 1 5.159 8.476 0.383 1.00 0.00 C +HETATM 513 X047 DAP E 1 4.338 7.866 0.786 1.00 0.00 H +HETATM 514 X048 DAP E 1 4.923 9.529 0.478 1.00 0.00 H +HETATM 515 X049 DAP E 1 6.058 8.277 0.985 1.00 0.00 H +HETATM 516 X050 DAP E 1 7.667 1.216 2.268 1.00 0.00 C +HETATM 517 X051 DAP E 1 7.869 -0.023 2.329 1.00 0.00 O +HETATM 518 X052 DAP E 1 6.474 1.823 2.448 1.00 0.00 O +HETATM 519 X053 DAP E 1 5.557 1.293 3.515 1.00 0.00 C +HETATM 520 X054 DAP E 1 5.975 0.531 4.183 1.00 0.00 H +HETATM 521 X055 DAP E 1 4.784 0.702 3.048 1.00 0.00 H +HETATM 522 X056 DAP E 1 5.084 2.495 4.369 1.00 0.00 C +HETATM 523 X057 DAP E 1 5.395 3.426 3.882 1.00 0.00 H +HETATM 524 X058 DAP E 1 5.483 2.612 5.834 1.00 0.00 C +HETATM 525 X059 DAP E 1 6.568 2.559 5.937 1.00 0.00 H +HETATM 526 X060 DAP E 1 5.247 3.565 6.224 1.00 0.00 H +HETATM 527 X061 DAP E 1 4.997 1.536 6.585 1.00 0.00 O +HETATM 528 X062 DAP E 1 5.092 1.557 8.211 1.00 0.00 P +HETATM 529 X063 DAP E 1 4.032 2.694 8.487 1.00 0.00 O +HETATM 530 X064 DAP E 1 2.662 2.306 8.440 1.00 0.00 C +HETATM 531 X065 DAP E 1 2.459 1.761 9.364 1.00 0.00 H +HETATM 532 X066 DAP E 1 2.655 1.749 7.475 1.00 0.00 H +HETATM 533 X067 DAP E 1 1.575 3.382 8.453 1.00 0.00 C +HETATM 534 X068 DAP E 1 1.290 3.666 9.463 1.00 0.00 H +HETATM 535 X069 DAP E 1 0.355 2.924 7.803 1.00 0.00 O +HETATM 536 X070 DAP E 1 0.600 2.097 7.272 1.00 0.00 H +HETATM 537 X071 DAP E 1 1.960 4.666 7.674 1.00 0.00 C +HETATM 538 X072 DAP E 1 2.645 5.263 8.210 1.00 0.00 H +HETATM 539 X073 DAP E 1 2.513 4.355 6.766 1.00 0.00 H +HETATM 540 X074 DAP E 1 6.481 1.982 8.400 1.00 0.00 O +HETATM 541 X075 DAP E 1 4.620 0.262 8.670 1.00 0.00 O +HETATM 542 X076 DAP E 1 3.740 2.464 4.249 1.00 0.00 O +HETATM 543 X077 DAP E 1 2.955 3.536 4.289 1.00 0.00 C +HETATM 544 X078 DAP E 1 3.449 4.609 4.469 1.00 0.00 O +HETATM 545 X079 DAP E 1 0.733 5.485 7.362 1.00 0.00 O +HETATM 546 X080 DAP E 1 0.050 4.835 7.241 1.00 0.00 H +HETATM 547 X081 DAP E 1 1.471 1.087 -6.523 1.00 0.00 C +HETATM 548 X082 DAP E 1 0.673 1.124 -7.253 1.00 0.00 H +HETATM 549 X083 DAP E 1 1.074 0.854 -5.546 1.00 0.00 H +HETATM 550 X084 DAP E 1 2.456 0.065 -6.988 1.00 0.00 C +HETATM 551 X085 DAP E 1 2.480 -0.050 -8.050 1.00 0.00 H +HETATM 552 X086 DAP E 1 3.239 -0.722 -6.253 1.00 0.00 C +HETATM 553 X087 DAP E 1 4.029 -1.341 -6.644 1.00 0.00 H +HETATM 554 X088 DAP E 1 3.322 -0.620 -4.747 1.00 0.00 C +HETATM 555 X089 DAP E 1 3.773 0.313 -4.407 1.00 0.00 H +HETATM 556 X090 DAP E 1 2.298 -0.709 -4.394 1.00 0.00 H +HETATM 557 X091 DAP E 1 4.103 -1.760 -4.183 1.00 0.00 C +HETATM 558 X092 DAP E 1 4.562 -2.373 -5.012 1.00 0.00 H +HETATM 559 X093 DAP E 1 4.314 -2.127 -2.909 1.00 0.00 C +HETATM 560 X094 DAP E 1 4.935 -3.055 -2.706 1.00 0.00 H +HETATM 561 X095 DAP E 1 3.815 -1.447 -1.693 1.00 0.00 C +HETATM 562 X096 DAP E 1 2.891 -1.971 -1.325 1.00 0.00 H +HETATM 563 X097 DAP E 1 3.406 -0.463 -1.946 1.00 0.00 H +HETATM 564 X098 DAP E 1 4.899 -1.311 -0.687 1.00 0.00 C +HETATM 565 X099 DAP E 1 5.924 -1.532 -1.020 1.00 0.00 H +HETATM 566 X100 DAP E 1 4.617 -0.906 0.556 1.00 0.00 C +HETATM 567 X101 DAP E 1 5.486 -0.800 1.163 1.00 0.00 H +HETATM 568 X102 DAP E 1 3.277 -0.455 1.060 1.00 0.00 C +HETATM 569 X103 DAP E 1 2.991 -0.873 2.035 1.00 0.00 H +HETATM 570 X104 DAP E 1 2.516 -0.923 0.425 1.00 0.00 H +HETATM 571 X105 DAP E 1 3.117 1.033 1.094 1.00 0.00 C +HETATM 572 X106 DAP E 1 3.794 1.508 0.403 1.00 0.00 H +HETATM 573 X107 DAP E 1 2.208 1.754 1.734 1.00 0.00 C +HETATM 574 X108 DAP E 1 2.251 2.814 1.681 1.00 0.00 H +HETATM 575 X109 DAP E 1 1.047 1.255 2.552 1.00 0.00 C +HETATM 576 X110 DAP E 1 0.192 1.608 2.022 1.00 0.00 H +HETATM 577 X111 DAP E 1 1.050 0.189 2.572 1.00 0.00 H +HETATM 578 X112 DAP E 1 1.126 1.785 4.003 1.00 0.00 C +HETATM 579 X113 DAP E 1 1.809 1.120 4.465 1.00 0.00 H +HETATM 580 X114 DAP E 1 0.079 1.644 4.343 1.00 0.00 H +HETATM 581 X115 DAP E 1 1.503 3.309 4.093 1.00 0.00 C +HETATM 582 X116 DAP E 1 1.124 3.824 3.166 1.00 0.00 H +HETATM 583 X117 DAP E 1 0.949 3.656 4.971 1.00 0.00 H +HETATM 584 X118 DAP E 1 2.179 2.378 -6.361 1.00 0.00 C +HETATM 585 X119 DAP E 1 2.856 2.354 -5.485 1.00 0.00 H +HETATM 586 X120 DAP E 1 2.845 2.680 -7.155 1.00 0.00 H +HETATM 587 X121 DAP E 1 1.269 3.559 -6.390 1.00 0.00 C +HETATM 588 X122 DAP E 1 1.033 3.671 -7.434 1.00 0.00 H +HETATM 589 X123 DAP E 1 0.372 3.273 -5.916 1.00 0.00 H +HETATM 590 X124 DAP E 1 1.841 4.881 -5.813 1.00 0.00 C +HETATM 591 X125 DAP E 1 1.934 4.901 -4.741 1.00 0.00 H +HETATM 592 X126 DAP E 1 2.900 4.859 -6.033 1.00 0.00 H +HETATM 593 X127 DAP E 1 1.262 6.147 -6.478 1.00 0.00 C +HETATM 594 X128 DAP E 1 1.646 7.094 -6.060 1.00 0.00 H +HETATM 595 X129 DAP E 1 0.180 6.121 -6.250 1.00 0.00 H +HETATM 596 X130 DAP E 1 1.526 6.121 -7.533 1.00 0.00 H +TER 597 DAP E 1 +HETATM 598 X000 DAP F 1 8.729 3.059 -4.792 1.00 0.00 C +HETATM 599 X001 DAP F 1 8.053 3.876 -5.019 1.00 0.00 H +HETATM 600 X002 DAP F 1 8.035 2.312 -4.475 1.00 0.00 H +HETATM 601 X003 DAP F 1 9.482 2.616 -6.036 1.00 0.00 C +HETATM 602 X004 DAP F 1 9.732 3.315 -6.797 1.00 0.00 H +HETATM 603 X005 DAP F 1 9.848 1.355 -6.305 1.00 0.00 C +HETATM 604 X006 DAP F 1 10.360 1.084 -7.210 1.00 0.00 H +HETATM 605 X007 DAP F 1 9.447 0.173 -5.503 1.00 0.00 C +HETATM 606 X008 DAP F 1 9.642 0.503 -4.506 1.00 0.00 H +HETATM 607 X009 DAP F 1 10.090 -0.592 -5.887 1.00 0.00 H +HETATM 608 X010 DAP F 1 7.994 -0.152 -5.620 1.00 0.00 C +HETATM 609 X011 DAP F 1 7.421 0.196 -6.492 1.00 0.00 H +HETATM 610 X012 DAP F 1 7.283 -0.680 -4.599 1.00 0.00 C +HETATM 611 X013 DAP F 1 6.309 -1.086 -4.853 1.00 0.00 H +HETATM 612 X014 DAP F 1 7.701 -0.824 -3.150 1.00 0.00 C +HETATM 613 X015 DAP F 1 8.577 -1.536 -3.194 1.00 0.00 H +HETATM 614 X016 DAP F 1 6.844 -1.235 -2.606 1.00 0.00 H +HETATM 615 X017 DAP F 1 8.017 0.485 -2.506 1.00 0.00 C +HETATM 616 X018 DAP F 1 7.343 1.343 -2.757 1.00 0.00 H +HETATM 617 X019 DAP F 1 8.820 0.747 -1.521 1.00 0.00 C +HETATM 618 X020 DAP F 1 8.846 1.758 -1.100 1.00 0.00 H +HETATM 619 X021 DAP F 1 9.513 -0.261 -0.662 1.00 0.00 C +HETATM 620 X022 DAP F 1 9.707 -1.124 -1.297 1.00 0.00 H +HETATM 621 X023 DAP F 1 8.786 -0.571 0.105 1.00 0.00 H +HETATM 622 X024 DAP F 1 10.839 0.198 -0.111 1.00 0.00 C +HETATM 623 X025 DAP F 1 11.373 0.997 -0.645 1.00 0.00 H +HETATM 624 X026 DAP F 1 11.397 -0.078 1.092 1.00 0.00 C +HETATM 625 X027 DAP F 1 12.284 0.413 1.346 1.00 0.00 H +HETATM 626 X028 DAP F 1 10.789 -0.949 2.097 1.00 0.00 C +HETATM 627 X029 DAP F 1 10.022 -1.532 1.654 1.00 0.00 H +HETATM 628 X030 DAP F 1 10.356 -0.417 2.943 1.00 0.00 H +HETATM 629 X031 DAP F 1 11.802 -1.854 2.812 1.00 0.00 C +HETATM 630 X032 DAP F 1 11.349 -2.069 3.776 1.00 0.00 H +HETATM 631 X033 DAP F 1 12.679 -1.342 3.157 1.00 0.00 H +HETATM 632 X034 DAP F 1 12.100 -3.184 2.041 1.00 0.00 C +HETATM 633 X035 DAP F 1 11.931 -3.089 0.962 1.00 0.00 H +HETATM 634 X036 DAP F 1 13.129 -3.519 2.208 1.00 0.00 H +HETATM 635 X037 DAP F 1 9.744 3.536 -3.721 1.00 0.00 C +HETATM 636 X038 DAP F 1 10.262 2.662 -3.348 1.00 0.00 H +HETATM 637 X039 DAP F 1 10.442 4.216 -4.185 1.00 0.00 H +HETATM 638 X040 DAP F 1 9.310 4.325 -2.535 1.00 0.00 C +HETATM 639 X041 DAP F 1 8.819 5.180 -2.922 1.00 0.00 H +HETATM 640 X042 DAP F 1 8.618 3.784 -1.881 1.00 0.00 H +HETATM 641 X043 DAP F 1 10.484 4.722 -1.625 1.00 0.00 C +HETATM 642 X044 DAP F 1 11.008 3.878 -1.212 1.00 0.00 H +HETATM 643 X045 DAP F 1 11.268 5.102 -2.277 1.00 0.00 H +HETATM 644 X046 DAP F 1 10.225 5.787 -0.506 1.00 0.00 C +HETATM 645 X047 DAP F 1 11.158 6.281 -0.282 1.00 0.00 H +HETATM 646 X048 DAP F 1 9.905 5.300 0.431 1.00 0.00 H +HETATM 647 X049 DAP F 1 9.571 6.694 -0.720 1.00 0.00 H +HETATM 648 X050 DAP F 1 11.370 -4.367 2.617 1.00 0.00 C +HETATM 649 X051 DAP F 1 11.943 -5.399 2.833 1.00 0.00 O +HETATM 650 X052 DAP F 1 10.021 -4.174 2.809 1.00 0.00 O +HETATM 651 X053 DAP F 1 9.363 -5.148 3.654 1.00 0.00 C +HETATM 652 X054 DAP F 1 9.758 -5.108 4.653 1.00 0.00 H +HETATM 653 X055 DAP F 1 9.340 -6.163 3.207 1.00 0.00 H +HETATM 654 X056 DAP F 1 7.873 -4.846 3.715 1.00 0.00 C +HETATM 655 X057 DAP F 1 7.616 -3.807 3.638 1.00 0.00 H +HETATM 656 X058 DAP F 1 7.212 -5.311 5.080 1.00 0.00 C +HETATM 657 X059 DAP F 1 7.735 -6.125 5.591 1.00 0.00 H +HETATM 658 X060 DAP F 1 6.205 -5.757 4.869 1.00 0.00 H +HETATM 659 X061 DAP F 1 7.035 -4.354 6.053 1.00 0.00 O +HETATM 660 X062 DAP F 1 8.284 -3.738 6.810 1.00 0.00 P +HETATM 661 X063 DAP F 1 8.928 -2.798 5.575 1.00 0.00 O +HETATM 662 X064 DAP F 1 8.277 -1.567 5.276 1.00 0.00 C +HETATM 663 X065 DAP F 1 7.244 -1.718 5.215 1.00 0.00 H +HETATM 664 X066 DAP F 1 8.623 -1.267 4.315 1.00 0.00 H +HETATM 665 X067 DAP F 1 8.766 -0.444 6.222 1.00 0.00 C +HETATM 666 X068 DAP F 1 9.682 -0.788 6.799 1.00 0.00 H +HETATM 667 X069 DAP F 1 7.644 -0.175 7.181 1.00 0.00 N +HETATM 668 X070 DAP F 1 6.785 -0.086 6.723 1.00 0.00 H +HETATM 669 X071 DAP F 1 7.462 -1.006 7.827 1.00 0.00 H +HETATM 670 X072 DAP F 1 7.688 0.735 7.638 1.00 0.00 H +HETATM 671 X073 DAP F 1 9.162 0.794 5.363 1.00 0.00 C +HETATM 672 X074 DAP F 1 9.252 -4.882 7.112 1.00 0.00 O +HETATM 673 X075 DAP F 1 7.646 -2.755 7.772 1.00 0.00 O +HETATM 674 X076 DAP F 1 7.225 -5.652 2.700 1.00 0.00 O +HETATM 675 X077 DAP F 1 7.423 -5.379 1.357 1.00 0.00 C +HETATM 676 X078 DAP F 1 7.144 -6.213 0.581 1.00 0.00 O +HETATM 677 X079 DAP F 1 8.267 1.546 4.980 1.00 0.00 O +HETATM 678 X080 DAP F 1 10.312 1.118 5.506 1.00 0.00 O +HETATM 679 X081 DAP F 1 5.674 0.509 -8.306 1.00 0.00 C +HETATM 680 X082 DAP F 1 4.734 0.515 -8.771 1.00 0.00 H +HETATM 681 X083 DAP F 1 5.536 0.571 -7.206 1.00 0.00 H +HETATM 682 X084 DAP F 1 6.539 -0.609 -8.651 1.00 0.00 C +HETATM 683 X085 DAP F 1 7.592 -0.414 -8.410 1.00 0.00 H +HETATM 684 X086 DAP F 1 6.008 -1.724 -9.221 1.00 0.00 C +HETATM 685 X087 DAP F 1 6.656 -2.607 -9.368 1.00 0.00 H +HETATM 686 X088 DAP F 1 4.616 -1.926 -9.640 1.00 0.00 C +HETATM 687 X089 DAP F 1 4.627 -2.487 -10.607 1.00 0.00 H +HETATM 688 X090 DAP F 1 4.070 -1.036 -10.000 1.00 0.00 H +HETATM 689 X091 DAP F 1 3.655 -2.556 -8.713 1.00 0.00 C +HETATM 690 X092 DAP F 1 2.677 -2.070 -8.799 1.00 0.00 H +HETATM 691 X093 DAP F 1 3.821 -3.638 -7.855 1.00 0.00 C +HETATM 692 X094 DAP F 1 2.987 -3.874 -7.189 1.00 0.00 H +HETATM 693 X095 DAP F 1 5.039 -4.481 -7.702 1.00 0.00 C +HETATM 694 X096 DAP F 1 5.424 -4.620 -8.697 1.00 0.00 H +HETATM 695 X097 DAP F 1 4.769 -5.507 -7.420 1.00 0.00 H +HETATM 696 X098 DAP F 1 6.070 -4.013 -6.744 1.00 0.00 C +HETATM 697 X099 DAP F 1 6.748 -3.146 -7.000 1.00 0.00 H +HETATM 698 X100 DAP F 1 6.158 -4.562 -5.563 1.00 0.00 C +HETATM 699 X101 DAP F 1 5.500 -5.390 -5.311 1.00 0.00 H +HETATM 700 X102 DAP F 1 7.174 -4.132 -4.552 1.00 0.00 C +HETATM 701 X103 DAP F 1 6.682 -3.319 -4.023 1.00 0.00 H +HETATM 702 X104 DAP F 1 8.104 -3.727 -5.078 1.00 0.00 H +HETATM 703 X105 DAP F 1 7.700 -5.327 -3.728 1.00 0.00 C +HETATM 704 X106 DAP F 1 7.527 -6.314 -4.193 1.00 0.00 H +HETATM 705 X107 DAP F 1 8.160 -5.411 -2.453 1.00 0.00 C +HETATM 706 X108 DAP F 1 8.537 -6.311 -2.035 1.00 0.00 H +HETATM 707 X109 DAP F 1 8.614 -4.214 -1.557 1.00 0.00 C +HETATM 708 X110 DAP F 1 9.569 -4.505 -1.071 1.00 0.00 H +HETATM 709 X111 DAP F 1 8.851 -3.442 -2.314 1.00 0.00 H +HETATM 710 X112 DAP F 1 7.609 -3.711 -0.612 1.00 0.00 C +HETATM 711 X113 DAP F 1 6.631 -3.986 -0.994 1.00 0.00 H +HETATM 712 X114 DAP F 1 7.644 -2.673 -0.688 1.00 0.00 H +HETATM 713 X115 DAP F 1 7.702 -3.918 0.856 1.00 0.00 C +HETATM 714 X116 DAP F 1 8.687 -3.496 1.087 1.00 0.00 H +HETATM 715 X117 DAP F 1 6.997 -3.314 1.361 1.00 0.00 H +HETATM 716 X118 DAP F 1 6.444 1.827 -8.746 1.00 0.00 C +HETATM 717 X119 DAP F 1 7.347 2.006 -8.108 1.00 0.00 H +HETATM 718 X120 DAP F 1 6.682 1.794 -9.820 1.00 0.00 H +HETATM 719 X121 DAP F 1 5.621 3.105 -8.530 1.00 0.00 C +HETATM 720 X122 DAP F 1 5.353 3.038 -7.470 1.00 0.00 H +HETATM 721 X123 DAP F 1 6.251 3.987 -8.575 1.00 0.00 H +HETATM 722 X124 DAP F 1 4.412 3.404 -9.444 1.00 0.00 C +HETATM 723 X125 DAP F 1 4.822 3.389 -10.429 1.00 0.00 H +HETATM 724 X126 DAP F 1 3.663 2.707 -9.398 1.00 0.00 H +HETATM 725 X127 DAP F 1 3.732 4.783 -9.314 1.00 0.00 C +HETATM 726 X128 DAP F 1 4.204 5.533 -9.946 1.00 0.00 H +HETATM 727 X129 DAP F 1 3.721 5.181 -8.256 1.00 0.00 H +HETATM 728 X130 DAP F 1 2.707 4.573 -9.713 1.00 0.00 H +TER 729 DAP F 1 +ENDMDL +CONECT 1 2 3 4 22 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 5 6 7 +CONECT 5 4 +CONECT 6 4 +CONECT 7 4 8 9 73 +CONECT 8 7 +CONECT 9 7 10 11 12 +CONECT 10 9 +CONECT 11 9 +CONECT 12 9 13 22 +CONECT 13 12 14 15 +CONECT 14 13 +CONECT 15 13 16 17 18 +CONECT 16 15 +CONECT 17 15 +CONECT 18 15 19 20 30 +CONECT 19 18 +CONECT 20 18 21 22 23 +CONECT 21 20 +CONECT 22 1 12 20 44 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 38 40 +CONECT 30 18 29 31 32 +CONECT 31 30 +CONECT 32 30 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 29 35 39 48 +CONECT 39 38 +CONECT 40 29 41 42 43 +CONECT 41 40 +CONECT 42 40 +CONECT 43 40 +CONECT 44 22 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 +CONECT 48 38 49 50 54 +CONECT 49 48 +CONECT 50 48 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 +CONECT 54 48 55 56 57 +CONECT 55 54 +CONECT 56 54 +CONECT 57 54 58 59 60 +CONECT 58 57 +CONECT 59 57 +CONECT 60 57 61 62 63 +CONECT 61 60 +CONECT 62 60 +CONECT 63 60 64 65 69 +CONECT 64 63 +CONECT 65 63 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 +CONECT 69 63 70 71 72 +CONECT 70 69 +CONECT 71 69 +CONECT 72 69 +CONECT 73 7 74 +CONECT 74 73 +CONECT 76 77 78 79 113 +CONECT 77 76 +CONECT 78 76 +CONECT 79 76 80 81 +CONECT 80 79 +CONECT 81 79 82 83 +CONECT 82 81 +CONECT 83 81 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 83 87 88 +CONECT 87 86 +CONECT 88 86 89 90 +CONECT 89 88 +CONECT 90 88 91 92 93 +CONECT 91 90 +CONECT 92 90 +CONECT 93 90 94 95 +CONECT 94 93 +CONECT 95 93 96 97 +CONECT 96 95 +CONECT 97 95 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 +CONECT 101 100 +CONECT 102 100 103 104 +CONECT 103 102 +CONECT 104 102 105 106 107 +CONECT 105 104 +CONECT 106 104 +CONECT 107 104 108 109 110 +CONECT 108 107 +CONECT 109 107 +CONECT 110 107 111 112 126 +CONECT 111 110 +CONECT 112 110 +CONECT 113 76 114 115 116 +CONECT 114 113 +CONECT 115 113 +CONECT 116 113 117 118 119 +CONECT 117 116 +CONECT 118 116 +CONECT 119 116 120 121 122 +CONECT 120 119 +CONECT 121 119 +CONECT 122 119 123 124 125 +CONECT 123 122 +CONECT 124 122 +CONECT 125 122 +CONECT 126 110 127 128 +CONECT 127 126 +CONECT 128 126 129 +CONECT 129 128 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 134 143 +CONECT 133 132 +CONECT 134 132 135 136 137 +CONECT 135 134 +CONECT 136 134 +CONECT 137 134 138 +CONECT 138 137 139 141 142 +CONECT 139 138 140 +CONECT 140 139 +CONECT 141 138 +CONECT 142 138 +CONECT 143 132 144 +CONECT 144 143 145 180 +CONECT 145 144 +CONECT 146 147 148 149 183 +CONECT 147 146 +CONECT 148 146 +CONECT 149 146 150 151 +CONECT 150 149 +CONECT 151 149 152 153 +CONECT 152 151 +CONECT 153 151 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 157 158 +CONECT 157 156 +CONECT 158 156 159 160 +CONECT 159 158 +CONECT 160 158 161 162 163 +CONECT 161 160 +CONECT 162 160 +CONECT 163 160 164 165 +CONECT 164 163 +CONECT 165 163 166 167 +CONECT 166 165 +CONECT 167 165 168 169 170 +CONECT 168 167 +CONECT 169 167 +CONECT 170 167 171 172 +CONECT 171 170 +CONECT 172 170 173 174 +CONECT 173 172 +CONECT 174 172 175 176 177 +CONECT 175 174 +CONECT 176 174 +CONECT 177 174 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 144 177 181 182 +CONECT 181 180 +CONECT 182 180 +CONECT 183 146 184 185 186 +CONECT 184 183 +CONECT 185 183 +CONECT 186 183 187 188 189 +CONECT 187 186 +CONECT 188 186 +CONECT 189 186 190 191 192 +CONECT 190 189 +CONECT 191 189 +CONECT 192 189 193 194 195 +CONECT 193 192 +CONECT 194 192 +CONECT 195 192 +CONECT 197 198 199 200 234 +CONECT 198 197 +CONECT 199 197 +CONECT 200 197 201 202 +CONECT 201 200 +CONECT 202 200 203 204 +CONECT 203 202 +CONECT 204 202 205 206 207 +CONECT 205 204 +CONECT 206 204 +CONECT 207 204 208 209 +CONECT 208 207 +CONECT 209 207 210 211 +CONECT 210 209 +CONECT 211 209 212 213 214 +CONECT 212 211 +CONECT 213 211 +CONECT 214 211 215 216 +CONECT 215 214 +CONECT 216 214 217 218 +CONECT 217 216 +CONECT 218 216 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 +CONECT 222 221 +CONECT 223 221 224 225 +CONECT 224 223 +CONECT 225 223 226 227 228 +CONECT 226 225 +CONECT 227 225 +CONECT 228 225 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 247 +CONECT 232 231 +CONECT 233 231 +CONECT 234 197 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 +CONECT 247 231 248 249 +CONECT 248 247 +CONECT 249 247 250 +CONECT 250 249 251 252 253 +CONECT 251 250 +CONECT 252 250 +CONECT 253 250 254 255 282 +CONECT 254 253 +CONECT 255 253 256 257 258 +CONECT 256 255 +CONECT 257 255 +CONECT 258 255 259 +CONECT 259 258 260 280 281 +CONECT 260 259 261 +CONECT 261 260 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 267 +CONECT 265 264 +CONECT 266 264 +CONECT 267 264 268 272 276 +CONECT 268 267 269 270 271 +CONECT 269 268 +CONECT 270 268 +CONECT 271 268 +CONECT 272 267 273 274 275 +CONECT 273 272 +CONECT 274 272 +CONECT 275 272 +CONECT 276 267 277 278 279 +CONECT 277 276 +CONECT 278 276 +CONECT 279 276 +CONECT 280 259 +CONECT 281 259 +CONECT 282 253 283 +CONECT 283 282 284 319 +CONECT 284 283 +CONECT 285 286 287 288 322 +CONECT 286 285 +CONECT 287 285 +CONECT 288 285 289 290 +CONECT 289 288 +CONECT 290 288 291 292 +CONECT 291 290 +CONECT 292 290 293 294 295 +CONECT 293 292 +CONECT 294 292 +CONECT 295 292 296 297 +CONECT 296 295 +CONECT 297 295 298 299 +CONECT 298 297 +CONECT 299 297 300 301 302 +CONECT 300 299 +CONECT 301 299 +CONECT 302 299 303 304 +CONECT 303 302 +CONECT 304 302 305 306 +CONECT 305 304 +CONECT 306 304 307 308 309 +CONECT 307 306 +CONECT 308 306 +CONECT 309 306 310 311 +CONECT 310 309 +CONECT 311 309 312 313 +CONECT 312 311 +CONECT 313 311 314 315 316 +CONECT 314 313 +CONECT 315 313 +CONECT 316 313 317 318 319 +CONECT 317 316 +CONECT 318 316 +CONECT 319 283 316 320 321 +CONECT 320 319 +CONECT 321 319 +CONECT 322 285 323 324 325 +CONECT 323 322 +CONECT 324 322 +CONECT 325 322 326 327 328 +CONECT 326 325 +CONECT 327 325 +CONECT 328 325 329 330 331 +CONECT 329 328 +CONECT 330 328 +CONECT 331 328 332 333 334 +CONECT 332 331 +CONECT 333 331 +CONECT 334 331 +CONECT 336 337 338 339 373 +CONECT 337 336 +CONECT 338 336 +CONECT 339 336 340 341 +CONECT 340 339 +CONECT 341 339 342 343 +CONECT 342 341 +CONECT 343 341 344 345 346 +CONECT 344 343 +CONECT 345 343 +CONECT 346 343 347 348 +CONECT 347 346 +CONECT 348 346 349 350 +CONECT 349 348 +CONECT 350 348 351 352 353 +CONECT 351 350 +CONECT 352 350 +CONECT 353 350 354 355 +CONECT 354 353 +CONECT 355 353 356 357 +CONECT 356 355 +CONECT 357 355 358 359 360 +CONECT 358 357 +CONECT 359 357 +CONECT 360 357 361 362 +CONECT 361 360 +CONECT 362 360 363 364 +CONECT 363 362 +CONECT 364 362 365 366 367 +CONECT 365 364 +CONECT 366 364 +CONECT 367 364 368 369 370 +CONECT 368 367 +CONECT 369 367 +CONECT 370 367 371 372 386 +CONECT 371 370 +CONECT 372 370 +CONECT 373 336 374 375 376 +CONECT 374 373 +CONECT 375 373 +CONECT 376 373 377 378 379 +CONECT 377 376 +CONECT 378 376 +CONECT 379 376 380 381 382 +CONECT 380 379 +CONECT 381 379 +CONECT 382 379 383 384 385 +CONECT 383 382 +CONECT 384 382 +CONECT 385 382 +CONECT 386 370 387 388 +CONECT 387 386 +CONECT 388 386 389 +CONECT 389 388 390 391 392 +CONECT 390 389 +CONECT 391 389 +CONECT 392 389 393 394 412 +CONECT 393 392 +CONECT 394 392 395 396 397 +CONECT 395 394 +CONECT 396 394 +CONECT 397 394 398 +CONECT 398 397 399 410 411 +CONECT 399 398 400 +CONECT 400 399 401 402 403 +CONECT 401 400 +CONECT 402 400 +CONECT 403 400 404 405 406 +CONECT 404 403 +CONECT 405 403 +CONECT 406 403 407 408 409 +CONECT 407 406 +CONECT 408 406 +CONECT 409 406 +CONECT 410 398 +CONECT 411 398 +CONECT 412 392 413 +CONECT 413 412 414 449 +CONECT 414 413 +CONECT 415 416 417 418 452 +CONECT 416 415 +CONECT 417 415 +CONECT 418 415 419 420 +CONECT 419 418 +CONECT 420 418 421 422 +CONECT 421 420 +CONECT 422 420 423 424 425 +CONECT 423 422 +CONECT 424 422 +CONECT 425 422 426 427 +CONECT 426 425 +CONECT 427 425 428 429 +CONECT 428 427 +CONECT 429 427 430 431 432 +CONECT 430 429 +CONECT 431 429 +CONECT 432 429 433 434 +CONECT 433 432 +CONECT 434 432 435 436 +CONECT 435 434 +CONECT 436 434 437 438 439 +CONECT 437 436 +CONECT 438 436 +CONECT 439 436 440 441 +CONECT 440 439 +CONECT 441 439 442 443 +CONECT 442 441 +CONECT 443 441 444 445 446 +CONECT 444 443 +CONECT 445 443 +CONECT 446 443 447 448 449 +CONECT 447 446 +CONECT 448 446 +CONECT 449 413 446 450 451 +CONECT 450 449 +CONECT 451 449 +CONECT 452 415 453 454 455 +CONECT 453 452 +CONECT 454 452 +CONECT 455 452 456 457 458 +CONECT 456 455 +CONECT 457 455 +CONECT 458 455 459 460 461 +CONECT 459 458 +CONECT 460 458 +CONECT 461 458 462 463 464 +CONECT 462 461 +CONECT 463 461 +CONECT 464 461 +CONECT 466 467 468 469 503 +CONECT 467 466 +CONECT 468 466 +CONECT 469 466 470 471 +CONECT 470 469 +CONECT 471 469 472 473 +CONECT 472 471 +CONECT 473 471 474 475 476 +CONECT 474 473 +CONECT 475 473 +CONECT 476 473 477 478 +CONECT 477 476 +CONECT 478 476 479 480 +CONECT 479 478 +CONECT 480 478 481 482 483 +CONECT 481 480 +CONECT 482 480 +CONECT 483 480 484 485 +CONECT 484 483 +CONECT 485 483 486 487 +CONECT 486 485 +CONECT 487 485 488 489 490 +CONECT 488 487 +CONECT 489 487 +CONECT 490 487 491 492 +CONECT 491 490 +CONECT 492 490 493 494 +CONECT 493 492 +CONECT 494 492 495 496 497 +CONECT 495 494 +CONECT 496 494 +CONECT 497 494 498 499 500 +CONECT 498 497 +CONECT 499 497 +CONECT 500 497 501 502 516 +CONECT 501 500 +CONECT 502 500 +CONECT 503 466 504 505 506 +CONECT 504 503 +CONECT 505 503 +CONECT 506 503 507 508 509 +CONECT 507 506 +CONECT 508 506 +CONECT 509 506 510 511 512 +CONECT 510 509 +CONECT 511 509 +CONECT 512 509 513 514 515 +CONECT 513 512 +CONECT 514 512 +CONECT 515 512 +CONECT 516 500 517 518 +CONECT 517 516 +CONECT 518 516 519 +CONECT 519 518 520 521 522 +CONECT 520 519 +CONECT 521 519 +CONECT 522 519 523 524 542 +CONECT 523 522 +CONECT 524 522 525 526 527 +CONECT 525 524 +CONECT 526 524 +CONECT 527 524 528 +CONECT 528 527 529 540 541 +CONECT 529 528 530 +CONECT 530 529 531 532 533 +CONECT 531 530 +CONECT 532 530 +CONECT 533 530 534 535 537 +CONECT 534 533 +CONECT 535 533 536 +CONECT 536 535 +CONECT 537 533 538 539 545 +CONECT 538 537 +CONECT 539 537 +CONECT 540 528 +CONECT 541 528 +CONECT 542 522 543 +CONECT 543 542 544 581 +CONECT 544 543 +CONECT 545 537 546 +CONECT 546 545 +CONECT 547 548 549 550 584 +CONECT 548 547 +CONECT 549 547 +CONECT 550 547 551 552 +CONECT 551 550 +CONECT 552 550 553 554 +CONECT 553 552 +CONECT 554 552 555 556 557 +CONECT 555 554 +CONECT 556 554 +CONECT 557 554 558 559 +CONECT 558 557 +CONECT 559 557 560 561 +CONECT 560 559 +CONECT 561 559 562 563 564 +CONECT 562 561 +CONECT 563 561 +CONECT 564 561 565 566 +CONECT 565 564 +CONECT 566 564 567 568 +CONECT 567 566 +CONECT 568 566 569 570 571 +CONECT 569 568 +CONECT 570 568 +CONECT 571 568 572 573 +CONECT 572 571 +CONECT 573 571 574 575 +CONECT 574 573 +CONECT 575 573 576 577 578 +CONECT 576 575 +CONECT 577 575 +CONECT 578 575 579 580 581 +CONECT 579 578 +CONECT 580 578 +CONECT 581 543 578 582 583 +CONECT 582 581 +CONECT 583 581 +CONECT 584 547 585 586 587 +CONECT 585 584 +CONECT 586 584 +CONECT 587 584 588 589 590 +CONECT 588 587 +CONECT 589 587 +CONECT 590 587 591 592 593 +CONECT 591 590 +CONECT 592 590 +CONECT 593 590 594 595 596 +CONECT 594 593 +CONECT 595 593 +CONECT 596 593 +CONECT 598 599 600 601 635 +CONECT 599 598 +CONECT 600 598 +CONECT 601 598 602 603 +CONECT 602 601 +CONECT 603 601 604 605 +CONECT 604 603 +CONECT 605 603 606 607 608 +CONECT 606 605 +CONECT 607 605 +CONECT 608 605 609 610 +CONECT 609 608 +CONECT 610 608 611 612 +CONECT 611 610 +CONECT 612 610 613 614 615 +CONECT 613 612 +CONECT 614 612 +CONECT 615 612 616 617 +CONECT 616 615 +CONECT 617 615 618 619 +CONECT 618 617 +CONECT 619 617 620 621 622 +CONECT 620 619 +CONECT 621 619 +CONECT 622 619 623 624 +CONECT 623 622 +CONECT 624 622 625 626 +CONECT 625 624 +CONECT 626 624 627 628 629 +CONECT 627 626 +CONECT 628 626 +CONECT 629 626 630 631 632 +CONECT 630 629 +CONECT 631 629 +CONECT 632 629 633 634 648 +CONECT 633 632 +CONECT 634 632 +CONECT 635 598 636 637 638 +CONECT 636 635 +CONECT 637 635 +CONECT 638 635 639 640 641 +CONECT 639 638 +CONECT 640 638 +CONECT 641 638 642 643 644 +CONECT 642 641 +CONECT 643 641 +CONECT 644 641 645 646 647 +CONECT 645 644 +CONECT 646 644 +CONECT 647 644 +CONECT 648 632 649 650 +CONECT 649 648 +CONECT 650 648 651 +CONECT 651 650 652 653 654 +CONECT 652 651 +CONECT 653 651 +CONECT 654 651 655 656 674 +CONECT 655 654 +CONECT 656 654 657 658 659 +CONECT 657 656 +CONECT 658 656 +CONECT 659 656 660 +CONECT 660 659 661 672 673 +CONECT 661 660 662 +CONECT 662 661 663 664 665 +CONECT 663 662 +CONECT 664 662 +CONECT 665 662 666 667 671 +CONECT 666 665 +CONECT 667 665 668 669 670 +CONECT 668 667 +CONECT 669 667 +CONECT 670 667 +CONECT 671 665 677 678 +CONECT 672 660 +CONECT 673 660 +CONECT 674 654 675 +CONECT 675 674 676 713 +CONECT 676 675 +CONECT 677 671 +CONECT 678 671 +CONECT 679 680 681 682 716 +CONECT 680 679 +CONECT 681 679 +CONECT 682 679 683 684 +CONECT 683 682 +CONECT 684 682 685 686 +CONECT 685 684 +CONECT 686 684 687 688 689 +CONECT 687 686 +CONECT 688 686 +CONECT 689 686 690 691 +CONECT 690 689 +CONECT 691 689 692 693 +CONECT 692 691 +CONECT 693 691 694 695 696 +CONECT 694 693 +CONECT 695 693 +CONECT 696 693 697 698 +CONECT 697 696 +CONECT 698 696 699 700 +CONECT 699 698 +CONECT 700 698 701 702 703 +CONECT 701 700 +CONECT 702 700 +CONECT 703 700 704 705 +CONECT 704 703 +CONECT 705 703 706 707 +CONECT 706 705 +CONECT 707 705 708 709 710 +CONECT 708 707 +CONECT 709 707 +CONECT 710 707 711 712 713 +CONECT 711 710 +CONECT 712 710 +CONECT 713 675 710 714 715 +CONECT 714 713 +CONECT 715 713 +CONECT 716 679 717 718 719 +CONECT 717 716 +CONECT 718 716 +CONECT 719 716 720 721 722 +CONECT 720 719 +CONECT 721 719 +CONECT 722 719 723 724 725 +CONECT 723 722 +CONECT 724 722 +CONECT 725 722 726 727 728 +CONECT 726 725 +CONECT 727 725 +CONECT 728 725 +END diff --git a/amber/test/cases/lipid.08/test.0.leap b/amber/test/cases/lipid.08/test.0.leap new file mode 100644 index 00000000..18555b91 --- /dev/null +++ b/amber/test/cases/lipid.08/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { LAL PH- LAL } +chain_2 = sequence { LAL PC LAL } +chain_3 = sequence { LAL PE LAL } +chain_4 = sequence { LAL PGR LAL } +chain_5 = sequence { LAL PS LAL } +chain_6 = sequence { MY PH- MY } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.08/test.1.leap b/amber/test/cases/lipid.08/test.1.leap new file mode 100644 index 00000000..56dd0ef1 --- /dev/null +++ b/amber/test/cases/lipid.08/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { LAL PH- LAL } +chain_2 = sequence { LAL PC LAL } +chain_3 = sequence { LAL PE LAL } +chain_4 = sequence { LAL PGR LAL } +chain_5 = sequence { LAL PS LAL } +chain_6 = sequence { MY PH- MY } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.08/test.json b/amber/test/cases/lipid.08/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.08/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.08/test.pdb b/amber/test/cases/lipid.08/test.pdb new file mode 100644 index 00000000..e8ddbca0 --- /dev/null +++ b/amber/test/cases/lipid.08/test.pdb @@ -0,0 +1,3576 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 DLP A 1 -4.894 -6.664 6.907 1.00 0.00 H +HETATM 2 X001 DLP A 1 -4.906 -5.583 6.517 1.00 0.00 C +HETATM 3 X002 DLP A 1 -4.081 -4.918 6.908 1.00 0.00 H +HETATM 4 X003 DLP A 1 -5.814 -5.107 6.896 1.00 0.00 H +HETATM 5 X004 DLP A 1 -4.874 -5.684 5.013 1.00 0.00 C +HETATM 6 X005 DLP A 1 -5.563 -6.386 4.578 1.00 0.00 H +HETATM 7 X006 DLP A 1 -3.897 -6.038 4.660 1.00 0.00 H +HETATM 8 X007 DLP A 1 -5.069 -4.362 4.368 1.00 0.00 C +HETATM 9 X008 DLP A 1 -4.533 -3.602 4.923 1.00 0.00 H +HETATM 10 X009 DLP A 1 -6.106 -4.087 4.379 1.00 0.00 H +HETATM 11 X010 DLP A 1 -4.544 -4.227 2.905 1.00 0.00 C +HETATM 12 X011 DLP A 1 -3.503 -4.423 2.824 1.00 0.00 H +HETATM 13 X012 DLP A 1 -4.642 -3.198 2.549 1.00 0.00 H +HETATM 14 X013 DLP A 1 -5.229 -5.191 1.958 1.00 0.00 C +HETATM 15 X014 DLP A 1 -6.254 -5.187 2.239 1.00 0.00 H +HETATM 16 X015 DLP A 1 -4.820 -6.197 2.141 1.00 0.00 H +HETATM 17 X016 DLP A 1 -5.124 -4.766 0.495 1.00 0.00 C +HETATM 18 X017 DLP A 1 -4.083 -4.862 0.234 1.00 0.00 H +HETATM 19 X018 DLP A 1 -5.316 -3.677 0.444 1.00 0.00 H +HETATM 20 X019 DLP A 1 -6.049 -5.590 -0.471 1.00 0.00 C +HETATM 21 X020 DLP A 1 -5.731 -6.599 -0.502 1.00 0.00 H +HETATM 22 X021 DLP A 1 -5.777 -5.128 -1.395 1.00 0.00 H +HETATM 23 X022 DLP A 1 -7.567 -5.437 -0.288 1.00 0.00 C +HETATM 24 X023 DLP A 1 -7.836 -5.300 0.760 1.00 0.00 H +HETATM 25 X024 DLP A 1 -8.092 -6.364 -0.589 1.00 0.00 H +HETATM 26 X025 DLP A 1 -8.222 -4.318 -1.112 1.00 0.00 C +HETATM 27 X026 DLP A 1 -9.309 -4.488 -1.178 1.00 0.00 H +HETATM 28 X027 DLP A 1 -7.896 -4.452 -2.118 1.00 0.00 H +HETATM 29 X028 DLP A 1 -7.875 -2.852 -0.775 1.00 0.00 C +HETATM 30 X029 DLP A 1 -8.430 -2.188 -1.416 1.00 0.00 H +HETATM 31 X030 DLP A 1 -6.853 -2.673 -0.999 1.00 0.00 H +HETATM 32 X031 DLP A 1 -8.216 -2.604 0.655 1.00 0.00 C +HETATM 33 X032 DLP A 1 -7.881 -1.599 0.945 1.00 0.00 H +HETATM 34 X033 DLP A 1 -7.564 -3.228 1.337 1.00 0.00 H +HETATM 35 X034 DLP A 1 -9.672 -2.746 1.050 1.00 0.00 C +HETATM 36 X035 DLP A 1 -10.075 -3.751 1.581 1.00 0.00 O +HETATM 37 X036 DLP A 1 -10.513 -1.721 0.677 1.00 0.00 O +HETATM 38 X037 DLP A 1 -10.092 -0.319 0.558 1.00 0.00 C +HETATM 39 X038 DLP A 1 -10.797 0.218 -0.039 1.00 0.00 H +HETATM 40 X039 DLP A 1 -9.162 -0.288 -0.027 1.00 0.00 H +HETATM 41 X040 DLP A 1 -9.972 0.317 1.985 1.00 0.00 C +HETATM 42 X041 DLP A 1 -10.958 0.613 2.388 1.00 0.00 H +HETATM 43 X042 DLP A 1 -9.176 1.648 1.865 1.00 0.00 C +HETATM 44 X043 DLP A 1 -9.061 2.029 0.858 1.00 0.00 H +HETATM 45 X044 DLP A 1 -8.169 1.432 2.292 1.00 0.00 H +HETATM 46 X045 DLP A 1 -9.746 2.652 2.621 1.00 0.00 O +HETATM 47 X046 DLP A 1 -9.047 4.084 2.707 1.00 0.00 P +HETATM 48 X047 DLP A 1 -9.175 4.604 1.299 1.00 0.00 O +HETATM 49 X048 DLP A 1 -8.266 4.323 1.021 1.00 0.00 H +HETATM 50 X049 DLP A 1 -7.639 3.952 2.591 1.00 0.00 O +HETATM 51 X050 DLP A 1 -9.708 4.941 3.770 1.00 0.00 O +HETATM 52 X051 DLP A 1 -9.384 -0.675 2.888 1.00 0.00 O +HETATM 53 X052 DLP A 1 -9.324 -0.602 4.252 1.00 0.00 C +HETATM 54 X053 DLP A 1 -9.203 -1.603 4.922 1.00 0.00 O +HETATM 55 X054 DLP A 1 -1.901 -2.362 8.530 1.00 0.00 H +HETATM 56 X055 DLP A 1 -2.219 -2.174 7.492 1.00 0.00 C +HETATM 57 X056 DLP A 1 -2.838 -3.061 7.203 1.00 0.00 H +HETATM 58 X057 DLP A 1 -1.367 -2.279 6.797 1.00 0.00 H +HETATM 59 X058 DLP A 1 -3.152 -0.947 7.386 1.00 0.00 C +HETATM 60 X059 DLP A 1 -3.925 -1.025 8.122 1.00 0.00 H +HETATM 61 X060 DLP A 1 -3.623 -0.923 6.368 1.00 0.00 H +HETATM 62 X061 DLP A 1 -2.466 0.370 7.602 1.00 0.00 C +HETATM 63 X062 DLP A 1 -1.549 0.452 7.017 1.00 0.00 H +HETATM 64 X063 DLP A 1 -2.101 0.426 8.627 1.00 0.00 H +HETATM 65 X064 DLP A 1 -3.282 1.618 7.374 1.00 0.00 C +HETATM 66 X065 DLP A 1 -2.940 2.387 8.105 1.00 0.00 H +HETATM 67 X066 DLP A 1 -4.290 1.436 7.665 1.00 0.00 H +HETATM 68 X067 DLP A 1 -3.305 2.208 5.987 1.00 0.00 C +HETATM 69 X068 DLP A 1 -3.778 1.482 5.306 1.00 0.00 H +HETATM 70 X069 DLP A 1 -2.268 2.227 5.627 1.00 0.00 H +HETATM 71 X070 DLP A 1 -4.034 3.520 5.771 1.00 0.00 C +HETATM 72 X071 DLP A 1 -3.405 4.090 5.030 1.00 0.00 H +HETATM 73 X072 DLP A 1 -3.954 4.133 6.683 1.00 0.00 H +HETATM 74 X073 DLP A 1 -5.509 3.363 5.239 1.00 0.00 C +HETATM 75 X074 DLP A 1 -5.465 2.554 4.506 1.00 0.00 H +HETATM 76 X075 DLP A 1 -5.823 4.313 4.722 1.00 0.00 H +HETATM 77 X076 DLP A 1 -6.504 3.013 6.424 1.00 0.00 C +HETATM 78 X077 DLP A 1 -6.039 2.337 7.188 1.00 0.00 H +HETATM 79 X078 DLP A 1 -6.583 3.952 6.954 1.00 0.00 H +HETATM 80 X079 DLP A 1 -7.859 2.578 5.987 1.00 0.00 C +HETATM 81 X080 DLP A 1 -8.261 3.386 5.412 1.00 0.00 H +HETATM 82 X081 DLP A 1 -8.452 2.651 6.870 1.00 0.00 H +HETATM 83 X082 DLP A 1 -7.927 1.258 5.230 1.00 0.00 C +HETATM 84 X083 DLP A 1 -7.385 1.298 4.261 1.00 0.00 H +HETATM 85 X084 DLP A 1 -7.427 0.422 5.738 1.00 0.00 H +HETATM 86 X085 DLP A 1 -9.340 0.737 4.938 1.00 0.00 C +HETATM 87 X086 DLP A 1 -9.859 0.545 5.894 1.00 0.00 H +HETATM 88 X087 DLP A 1 -10.021 1.462 4.392 1.00 0.00 H +TER 89 DLP A 1 +HETATM 90 X000 DLP B 1 -4.203 7.402 0.642 1.00 0.00 H +HETATM 91 X001 DLP B 1 -4.999 6.987 1.313 1.00 0.00 C +HETATM 92 X002 DLP B 1 -5.115 7.701 2.125 1.00 0.00 H +HETATM 93 X003 DLP B 1 -4.602 6.071 1.775 1.00 0.00 H +HETATM 94 X004 DLP B 1 -6.318 6.466 0.827 1.00 0.00 C +HETATM 95 X005 DLP B 1 -6.867 7.251 0.420 1.00 0.00 H +HETATM 96 X006 DLP B 1 -6.851 6.090 1.725 1.00 0.00 H +HETATM 97 X007 DLP B 1 -6.225 5.320 -0.149 1.00 0.00 C +HETATM 98 X008 DLP B 1 -7.204 4.903 -0.335 1.00 0.00 H +HETATM 99 X009 DLP B 1 -5.636 4.450 0.277 1.00 0.00 H +HETATM 100 X010 DLP B 1 -5.658 5.736 -1.509 1.00 0.00 C +HETATM 101 X011 DLP B 1 -5.081 6.618 -1.321 1.00 0.00 H +HETATM 102 X012 DLP B 1 -6.458 5.913 -2.238 1.00 0.00 H +HETATM 103 X013 DLP B 1 -4.675 4.669 -2.051 1.00 0.00 C +HETATM 104 X014 DLP B 1 -4.827 3.702 -1.600 1.00 0.00 H +HETATM 105 X015 DLP B 1 -4.785 4.471 -3.104 1.00 0.00 H +HETATM 106 X016 DLP B 1 -3.151 5.067 -1.808 1.00 0.00 C +HETATM 107 X017 DLP B 1 -3.106 5.496 -0.805 1.00 0.00 H +HETATM 108 X018 DLP B 1 -2.786 5.926 -2.376 1.00 0.00 H +HETATM 109 X019 DLP B 1 -2.209 3.894 -1.812 1.00 0.00 C +HETATM 110 X020 DLP B 1 -2.574 3.124 -1.137 1.00 0.00 H +HETATM 111 X021 DLP B 1 -1.265 4.157 -1.338 1.00 0.00 H +HETATM 112 X022 DLP B 1 -1.999 3.166 -3.175 1.00 0.00 C +HETATM 113 X023 DLP B 1 -0.989 2.838 -3.255 1.00 0.00 H +HETATM 114 X024 DLP B 1 -2.064 3.868 -3.989 1.00 0.00 H +HETATM 115 X025 DLP B 1 -2.940 2.003 -3.372 1.00 0.00 C +HETATM 116 X026 DLP B 1 -3.909 2.339 -3.154 1.00 0.00 H +HETATM 117 X027 DLP B 1 -2.695 1.254 -2.575 1.00 0.00 H +HETATM 118 X028 DLP B 1 -2.858 1.332 -4.696 1.00 0.00 C +HETATM 119 X029 DLP B 1 -3.627 0.569 -4.784 1.00 0.00 H +HETATM 120 X030 DLP B 1 -1.927 0.858 -4.816 1.00 0.00 H +HETATM 121 X031 DLP B 1 -3.042 2.300 -5.908 1.00 0.00 C +HETATM 122 X032 DLP B 1 -3.688 3.194 -5.691 1.00 0.00 H +HETATM 123 X033 DLP B 1 -2.069 2.716 -6.284 1.00 0.00 H +HETATM 124 X034 DLP B 1 -3.804 1.666 -7.096 1.00 0.00 C +HETATM 125 X035 DLP B 1 -4.363 2.317 -7.967 1.00 0.00 O +HETATM 126 X036 DLP B 1 -3.812 0.292 -7.043 1.00 0.00 O +HETATM 127 X037 DLP B 1 -4.988 -0.317 -7.613 1.00 0.00 C +HETATM 128 X038 DLP B 1 -4.709 -1.337 -7.901 1.00 0.00 H +HETATM 129 X039 DLP B 1 -5.322 0.187 -8.586 1.00 0.00 H +HETATM 130 X040 DLP B 1 -6.159 -0.246 -6.610 1.00 0.00 C +HETATM 131 X041 DLP B 1 -5.771 -0.526 -5.597 1.00 0.00 H +HETATM 132 X042 DLP B 1 -7.226 -1.349 -6.952 1.00 0.00 C +HETATM 133 X043 DLP B 1 -6.755 -2.388 -7.019 1.00 0.00 H +HETATM 134 X044 DLP B 1 -7.489 -1.056 -7.954 1.00 0.00 H +HETATM 135 X045 DLP B 1 -8.237 -1.366 -5.979 1.00 0.00 O +HETATM 136 X046 DLP B 1 -8.185 -2.259 -4.684 1.00 0.00 P +HETATM 137 X047 DLP B 1 -6.903 -1.749 -3.912 1.00 0.00 O +HETATM 138 X048 DLP B 1 -5.727 -2.552 -3.932 1.00 0.00 C +HETATM 139 X049 DLP B 1 -5.450 -2.775 -4.982 1.00 0.00 H +HETATM 140 X050 DLP B 1 -5.978 -3.500 -3.445 1.00 0.00 H +HETATM 141 X051 DLP B 1 -4.614 -1.767 -3.273 1.00 0.00 C +HETATM 142 X052 DLP B 1 -4.939 -1.583 -2.259 1.00 0.00 H +HETATM 143 X053 DLP B 1 -4.382 -0.807 -3.725 1.00 0.00 H +HETATM 144 X054 DLP B 1 -3.265 -2.401 -3.221 1.00 0.00 N +HETATM 145 X055 DLP B 1 -2.699 -2.649 -4.530 1.00 0.00 C +HETATM 146 X056 DLP B 1 -2.749 -1.726 -5.145 1.00 0.00 H +HETATM 147 X057 DLP B 1 -3.150 -3.455 -5.049 1.00 0.00 H +HETATM 148 X058 DLP B 1 -1.645 -2.863 -4.413 1.00 0.00 H +HETATM 149 X059 DLP B 1 -2.376 -1.433 -2.443 1.00 0.00 C +HETATM 150 X060 DLP B 1 -2.870 -1.255 -1.473 1.00 0.00 H +HETATM 151 X061 DLP B 1 -2.300 -0.516 -3.005 1.00 0.00 H +HETATM 152 X062 DLP B 1 -1.373 -1.849 -2.255 1.00 0.00 H +HETATM 153 X063 DLP B 1 -3.284 -3.629 -2.338 1.00 0.00 C +HETATM 154 X064 DLP B 1 -3.951 -3.459 -1.504 1.00 0.00 H +HETATM 155 X065 DLP B 1 -2.275 -3.894 -2.062 1.00 0.00 H +HETATM 156 X066 DLP B 1 -3.759 -4.428 -2.920 1.00 0.00 H +HETATM 157 X067 DLP B 1 -7.740 -3.644 -5.166 1.00 0.00 O +HETATM 158 X068 DLP B 1 -9.408 -2.073 -3.898 1.00 0.00 O +HETATM 159 X069 DLP B 1 -6.755 1.073 -6.641 1.00 0.00 O +HETATM 160 X070 DLP B 1 -6.627 1.911 -5.595 1.00 0.00 C +HETATM 161 X071 DLP B 1 -5.827 1.779 -4.667 1.00 0.00 O +HETATM 162 X072 DLP B 1 -6.202 -1.462 4.407 1.00 0.00 H +HETATM 163 X073 DLP B 1 -5.507 -0.737 3.974 1.00 0.00 C +HETATM 164 X074 DLP B 1 -4.533 -1.087 4.011 1.00 0.00 H +HETATM 165 X075 DLP B 1 -5.462 0.090 4.623 1.00 0.00 H +HETATM 166 X076 DLP B 1 -5.880 -0.476 2.479 1.00 0.00 C +HETATM 167 X077 DLP B 1 -6.935 -0.420 2.454 1.00 0.00 H +HETATM 168 X078 DLP B 1 -5.645 -1.278 1.761 1.00 0.00 H +HETATM 169 X079 DLP B 1 -5.202 0.803 1.980 1.00 0.00 C +HETATM 170 X080 DLP B 1 -4.232 0.680 2.390 1.00 0.00 H +HETATM 171 X081 DLP B 1 -5.711 1.653 2.407 1.00 0.00 H +HETATM 172 X082 DLP B 1 -5.200 0.892 0.468 1.00 0.00 C +HETATM 173 X083 DLP B 1 -4.752 0.030 0.039 1.00 0.00 H +HETATM 174 X084 DLP B 1 -4.562 1.720 0.165 1.00 0.00 H +HETATM 175 X085 DLP B 1 -6.578 1.189 -0.211 1.00 0.00 C +HETATM 176 X086 DLP B 1 -6.805 2.207 -0.067 1.00 0.00 H +HETATM 177 X087 DLP B 1 -7.388 0.687 0.299 1.00 0.00 H +HETATM 178 X088 DLP B 1 -6.630 0.808 -1.665 1.00 0.00 C +HETATM 179 X089 DLP B 1 -5.690 0.978 -2.148 1.00 0.00 H +HETATM 180 X090 DLP B 1 -6.680 -0.261 -1.688 1.00 0.00 H +HETATM 181 X091 DLP B 1 -7.752 1.258 -2.471 1.00 0.00 C +HETATM 182 X092 DLP B 1 -8.657 0.870 -1.970 1.00 0.00 H +HETATM 183 X093 DLP B 1 -7.844 0.826 -3.495 1.00 0.00 H +HETATM 184 X094 DLP B 1 -7.770 2.771 -2.576 1.00 0.00 C +HETATM 185 X095 DLP B 1 -7.949 3.272 -1.602 1.00 0.00 H +HETATM 186 X096 DLP B 1 -6.812 3.237 -2.907 1.00 0.00 H +HETATM 187 X097 DLP B 1 -8.849 3.334 -3.479 1.00 0.00 C +HETATM 188 X098 DLP B 1 -8.742 4.396 -3.476 1.00 0.00 H +HETATM 189 X099 DLP B 1 -9.830 3.156 -2.987 1.00 0.00 H +HETATM 190 X100 DLP B 1 -8.891 2.883 -4.944 1.00 0.00 C +HETATM 191 X101 DLP B 1 -9.207 1.900 -5.141 1.00 0.00 H +HETATM 192 X102 DLP B 1 -9.639 3.396 -5.544 1.00 0.00 H +HETATM 193 X103 DLP B 1 -7.543 3.071 -5.698 1.00 0.00 C +HETATM 194 X104 DLP B 1 -7.022 3.978 -5.349 1.00 0.00 H +HETATM 195 X105 DLP B 1 -7.730 3.266 -6.757 1.00 0.00 H +TER 196 DLP B 1 +HETATM 197 X000 DLP C 1 3.305 10.578 -0.551 1.00 0.00 H +HETATM 198 X001 DLP C 1 2.816 9.926 0.147 1.00 0.00 C +HETATM 199 X002 DLP C 1 1.908 9.519 -0.360 1.00 0.00 H +HETATM 200 X003 DLP C 1 2.422 10.502 1.008 1.00 0.00 H +HETATM 201 X004 DLP C 1 3.788 8.871 0.664 1.00 0.00 C +HETATM 202 X005 DLP C 1 3.278 8.267 1.410 1.00 0.00 H +HETATM 203 X006 DLP C 1 4.636 9.270 1.198 1.00 0.00 H +HETATM 204 X007 DLP C 1 4.317 7.887 -0.366 1.00 0.00 C +HETATM 205 X008 DLP C 1 3.450 7.539 -0.916 1.00 0.00 H +HETATM 206 X009 DLP C 1 4.713 7.011 0.155 1.00 0.00 H +HETATM 207 X010 DLP C 1 5.366 8.304 -1.368 1.00 0.00 C +HETATM 208 X011 DLP C 1 6.284 8.420 -0.875 1.00 0.00 H +HETATM 209 X012 DLP C 1 5.152 9.328 -1.647 1.00 0.00 H +HETATM 210 X013 DLP C 1 5.633 7.457 -2.627 1.00 0.00 C +HETATM 211 X014 DLP C 1 5.713 6.404 -2.361 1.00 0.00 H +HETATM 212 X015 DLP C 1 6.600 7.712 -3.051 1.00 0.00 H +HETATM 213 X016 DLP C 1 4.576 7.677 -3.717 1.00 0.00 C +HETATM 214 X017 DLP C 1 4.631 8.695 -4.200 1.00 0.00 H +HETATM 215 X018 DLP C 1 3.582 7.607 -3.249 1.00 0.00 H +HETATM 216 X019 DLP C 1 4.767 6.751 -4.931 1.00 0.00 C +HETATM 217 X020 DLP C 1 5.299 5.871 -4.590 1.00 0.00 H +HETATM 218 X021 DLP C 1 5.411 7.263 -5.621 1.00 0.00 H +HETATM 219 X022 DLP C 1 3.590 6.431 -5.833 1.00 0.00 C +HETATM 220 X023 DLP C 1 3.046 7.326 -6.108 1.00 0.00 H +HETATM 221 X024 DLP C 1 2.920 5.890 -5.178 1.00 0.00 H +HETATM 222 X025 DLP C 1 3.927 5.528 -7.049 1.00 0.00 C +HETATM 223 X026 DLP C 1 3.636 4.490 -6.990 1.00 0.00 H +HETATM 224 X027 DLP C 1 4.973 5.530 -7.257 1.00 0.00 H +HETATM 225 X028 DLP C 1 3.285 6.134 -8.315 1.00 0.00 C +HETATM 226 X029 DLP C 1 3.899 6.944 -8.627 1.00 0.00 H +HETATM 227 X030 DLP C 1 2.400 6.684 -8.102 1.00 0.00 H +HETATM 228 X031 DLP C 1 3.165 5.136 -9.422 1.00 0.00 C +HETATM 229 X032 DLP C 1 2.974 5.574 -10.399 1.00 0.00 H +HETATM 230 X033 DLP C 1 4.101 4.647 -9.545 1.00 0.00 H +HETATM 231 X034 DLP C 1 2.020 4.249 -9.128 1.00 0.00 C +HETATM 232 X035 DLP C 1 0.860 4.654 -9.225 1.00 0.00 O +HETATM 233 X036 DLP C 1 2.439 3.040 -8.725 1.00 0.00 O +HETATM 234 X037 DLP C 1 1.389 2.130 -8.187 1.00 0.00 C +HETATM 235 X038 DLP C 1 1.687 1.041 -8.346 1.00 0.00 H +HETATM 236 X039 DLP C 1 0.395 2.249 -8.677 1.00 0.00 H +HETATM 237 X040 DLP C 1 1.117 2.438 -6.708 1.00 0.00 C +HETATM 238 X041 DLP C 1 2.075 2.509 -6.204 1.00 0.00 H +HETATM 239 X042 DLP C 1 0.273 1.341 -6.055 1.00 0.00 C +HETATM 240 X043 DLP C 1 -0.603 1.215 -6.684 1.00 0.00 H +HETATM 241 X044 DLP C 1 0.048 1.593 -5.027 1.00 0.00 H +HETATM 242 X045 DLP C 1 0.929 0.070 -6.215 1.00 0.00 O +HETATM 243 X046 DLP C 1 0.067 -1.237 -5.783 1.00 0.00 P +HETATM 244 X047 DLP C 1 1.195 -2.390 -5.856 1.00 0.00 O +HETATM 245 X048 DLP C 1 1.217 -3.404 -6.878 1.00 0.00 C +HETATM 246 X049 DLP C 1 0.772 -2.985 -7.803 1.00 0.00 H +HETATM 247 X050 DLP C 1 0.573 -4.272 -6.555 1.00 0.00 H +HETATM 248 X051 DLP C 1 2.624 -3.949 -7.101 1.00 0.00 C +HETATM 249 X052 DLP C 1 2.624 -4.877 -7.614 1.00 0.00 H +HETATM 250 X053 DLP C 1 3.262 -3.194 -7.556 1.00 0.00 H +HETATM 251 X054 DLP C 1 3.106 -4.240 -5.729 1.00 0.00 N +HETATM 252 X055 DLP C 1 2.622 -5.102 -5.369 1.00 0.00 H +HETATM 253 X056 DLP C 1 4.133 -4.431 -5.692 1.00 0.00 H +HETATM 254 X057 DLP C 1 2.879 -3.460 -5.066 1.00 0.00 H +HETATM 255 X058 DLP C 1 -0.992 -1.388 -6.768 1.00 0.00 O +HETATM 256 X059 DLP C 1 -0.273 -1.042 -4.335 1.00 0.00 O +HETATM 257 X060 DLP C 1 0.402 3.720 -6.563 1.00 0.00 O +HETATM 258 X061 DLP C 1 0.562 4.406 -5.421 1.00 0.00 C +HETATM 259 X062 DLP C 1 1.339 4.055 -4.513 1.00 0.00 O +HETATM 260 X063 DLP C 1 -3.146 2.661 1.799 1.00 0.00 H +HETATM 261 X064 DLP C 1 -3.050 3.762 1.948 1.00 0.00 C +HETATM 262 X065 DLP C 1 -3.923 4.111 2.452 1.00 0.00 H +HETATM 263 X066 DLP C 1 -3.022 4.193 0.955 1.00 0.00 H +HETATM 264 X067 DLP C 1 -1.833 4.147 2.829 1.00 0.00 C +HETATM 265 X068 DLP C 1 -0.887 3.881 2.370 1.00 0.00 H +HETATM 266 X069 DLP C 1 -1.782 3.597 3.794 1.00 0.00 H +HETATM 267 X070 DLP C 1 -1.852 5.640 3.171 1.00 0.00 C +HETATM 268 X071 DLP C 1 -1.118 5.640 3.982 1.00 0.00 H +HETATM 269 X072 DLP C 1 -2.830 5.965 3.570 1.00 0.00 H +HETATM 270 X073 DLP C 1 -1.455 6.457 1.915 1.00 0.00 C +HETATM 271 X074 DLP C 1 -1.527 7.519 2.174 1.00 0.00 H +HETATM 272 X075 DLP C 1 -2.304 6.394 1.261 1.00 0.00 H +HETATM 273 X076 DLP C 1 -0.022 6.278 1.468 1.00 0.00 C +HETATM 274 X077 DLP C 1 0.224 5.273 1.238 1.00 0.00 H +HETATM 275 X078 DLP C 1 0.569 6.441 2.337 1.00 0.00 H +HETATM 276 X079 DLP C 1 0.449 7.153 0.435 1.00 0.00 C +HETATM 277 X080 DLP C 1 0.063 8.159 0.624 1.00 0.00 H +HETATM 278 X081 DLP C 1 1.467 7.401 0.626 1.00 0.00 H +HETATM 279 X082 DLP C 1 0.187 6.568 -0.980 1.00 0.00 C +HETATM 280 X083 DLP C 1 -0.841 6.283 -1.136 1.00 0.00 H +HETATM 281 X084 DLP C 1 0.872 5.721 -1.060 1.00 0.00 H +HETATM 282 X085 DLP C 1 0.486 7.524 -2.119 1.00 0.00 C +HETATM 283 X086 DLP C 1 -0.312 8.234 -2.144 1.00 0.00 H +HETATM 284 X087 DLP C 1 1.311 8.187 -1.815 1.00 0.00 H +HETATM 285 X088 DLP C 1 0.696 6.983 -3.531 1.00 0.00 C +HETATM 286 X089 DLP C 1 1.576 6.332 -3.417 1.00 0.00 H +HETATM 287 X090 DLP C 1 0.977 7.725 -4.321 1.00 0.00 H +HETATM 288 X091 DLP C 1 -0.499 6.162 -3.946 1.00 0.00 C +HETATM 289 X092 DLP C 1 -0.757 5.423 -3.169 1.00 0.00 H +HETATM 290 X093 DLP C 1 -1.312 6.910 -3.859 1.00 0.00 H +HETATM 291 X094 DLP C 1 -0.364 5.598 -5.369 1.00 0.00 C +HETATM 292 X095 DLP C 1 0.005 6.354 -6.075 1.00 0.00 H +HETATM 293 X096 DLP C 1 -1.327 5.305 -5.833 1.00 0.00 H +TER 294 DLP C 1 +HETATM 295 X000 DLP D 1 -2.760 0.017 3.985 1.00 0.00 H +HETATM 296 X001 DLP D 1 -1.783 -0.439 4.062 1.00 0.00 C +HETATM 297 X002 DLP D 1 -1.427 -0.191 5.053 1.00 0.00 H +HETATM 298 X003 DLP D 1 -1.065 0.100 3.439 1.00 0.00 H +HETATM 299 X004 DLP D 1 -1.757 -1.925 3.779 1.00 0.00 C +HETATM 300 X005 DLP D 1 -2.629 -2.356 4.306 1.00 0.00 H +HETATM 301 X006 DLP D 1 -0.934 -2.462 4.278 1.00 0.00 H +HETATM 302 X007 DLP D 1 -1.483 -2.295 2.295 1.00 0.00 C +HETATM 303 X008 DLP D 1 -1.648 -3.383 2.297 1.00 0.00 H +HETATM 304 X009 DLP D 1 -0.439 -2.162 1.956 1.00 0.00 H +HETATM 305 X010 DLP D 1 -2.330 -1.553 1.265 1.00 0.00 C +HETATM 306 X011 DLP D 1 -3.348 -1.642 1.485 1.00 0.00 H +HETATM 307 X012 DLP D 1 -2.113 -2.014 0.344 1.00 0.00 H +HETATM 308 X013 DLP D 1 -2.010 -0.139 0.875 1.00 0.00 C +HETATM 309 X014 DLP D 1 -2.397 0.553 1.629 1.00 0.00 H +HETATM 310 X015 DLP D 1 -2.552 -0.006 0.004 1.00 0.00 H +HETATM 311 X016 DLP D 1 -0.557 0.140 0.529 1.00 0.00 C +HETATM 312 X017 DLP D 1 0.103 0.078 1.402 1.00 0.00 H +HETATM 313 X018 DLP D 1 -0.145 -0.626 -0.077 1.00 0.00 H +HETATM 314 X019 DLP D 1 -0.441 1.541 -0.195 1.00 0.00 C +HETATM 315 X020 DLP D 1 -1.080 2.283 0.379 1.00 0.00 H +HETATM 316 X021 DLP D 1 -0.878 1.581 -1.180 1.00 0.00 H +HETATM 317 X022 DLP D 1 0.972 2.024 -0.421 1.00 0.00 C +HETATM 318 X023 DLP D 1 1.430 2.074 0.586 1.00 0.00 H +HETATM 319 X024 DLP D 1 0.878 2.994 -0.936 1.00 0.00 H +HETATM 320 X025 DLP D 1 1.849 1.062 -1.105 1.00 0.00 C +HETATM 321 X026 DLP D 1 1.998 0.241 -0.374 1.00 0.00 H +HETATM 322 X027 DLP D 1 2.834 1.497 -1.103 1.00 0.00 H +HETATM 323 X028 DLP D 1 1.526 0.626 -2.584 1.00 0.00 C +HETATM 324 X029 DLP D 1 1.587 1.572 -3.172 1.00 0.00 H +HETATM 325 X030 DLP D 1 0.447 0.345 -2.528 1.00 0.00 H +HETATM 326 X031 DLP D 1 2.415 -0.390 -3.299 1.00 0.00 C +HETATM 327 X032 DLP D 1 2.105 -0.353 -4.271 1.00 0.00 H +HETATM 328 X033 DLP D 1 3.480 -0.106 -3.369 1.00 0.00 H +HETATM 329 X034 DLP D 1 2.318 -1.813 -2.785 1.00 0.00 C +HETATM 330 X035 DLP D 1 3.043 -2.669 -3.203 1.00 0.00 O +HETATM 331 X036 DLP D 1 1.348 -1.944 -1.846 1.00 0.00 O +HETATM 332 X037 DLP D 1 1.283 -3.054 -0.949 1.00 0.00 C +HETATM 333 X038 DLP D 1 0.374 -2.953 -0.315 1.00 0.00 H +HETATM 334 X039 DLP D 1 2.109 -3.091 -0.300 1.00 0.00 H +HETATM 335 X040 DLP D 1 1.154 -4.441 -1.614 1.00 0.00 C +HETATM 336 X041 DLP D 1 2.130 -4.774 -1.920 1.00 0.00 H +HETATM 337 X042 DLP D 1 0.228 -4.551 -2.850 1.00 0.00 C +HETATM 338 X043 DLP D 1 -0.167 -3.617 -3.177 1.00 0.00 H +HETATM 339 X044 DLP D 1 -0.563 -5.263 -2.697 1.00 0.00 H +HETATM 340 X045 DLP D 1 0.944 -5.062 -3.940 1.00 0.00 O +HETATM 341 X046 DLP D 1 1.464 -6.633 -3.928 1.00 0.00 P +HETATM 342 X047 DLP D 1 0.120 -7.461 -4.115 1.00 0.00 O +HETATM 343 X048 DLP D 1 -0.658 -7.428 -5.276 1.00 0.00 C +HETATM 344 X049 DLP D 1 -0.854 -8.483 -5.485 1.00 0.00 H +HETATM 345 X050 DLP D 1 -0.035 -7.010 -6.098 1.00 0.00 H +HETATM 346 X051 DLP D 1 -1.851 -6.539 -5.192 1.00 0.00 C +HETATM 347 X052 DLP D 1 -2.344 -6.610 -6.170 1.00 0.00 H +HETATM 348 X053 DLP D 1 -1.456 -5.173 -5.145 1.00 0.00 O +HETATM 349 X054 DLP D 1 -0.804 -5.127 -4.384 1.00 0.00 H +HETATM 350 X055 DLP D 1 -2.905 -6.856 -4.082 1.00 0.00 C +HETATM 351 X056 DLP D 1 -3.816 -6.235 -4.374 1.00 0.00 H +HETATM 352 X057 DLP D 1 -3.189 -7.884 -4.241 1.00 0.00 H +HETATM 353 X058 DLP D 1 2.031 -6.973 -2.642 1.00 0.00 O +HETATM 354 X059 DLP D 1 2.286 -6.695 -5.113 1.00 0.00 O +HETATM 355 X060 DLP D 1 0.681 -5.354 -0.559 1.00 0.00 O +HETATM 356 X061 DLP D 1 -0.597 -5.383 -0.131 1.00 0.00 C +HETATM 357 X062 DLP D 1 -1.349 -4.388 -0.229 1.00 0.00 O +HETATM 358 X063 DLP D 1 -2.487 -6.579 -2.717 1.00 0.00 O +HETATM 359 X064 DLP D 1 -1.960 -7.423 -2.441 1.00 0.00 H +HETATM 360 X065 DLP D 1 1.827 -0.412 7.205 1.00 0.00 H +HETATM 361 X066 DLP D 1 0.943 -1.037 7.309 1.00 0.00 C +HETATM 362 X067 DLP D 1 0.394 -1.006 6.358 1.00 0.00 H +HETATM 363 X068 DLP D 1 0.272 -0.579 8.089 1.00 0.00 H +HETATM 364 X069 DLP D 1 1.340 -2.491 7.549 1.00 0.00 C +HETATM 365 X070 DLP D 1 0.452 -3.183 7.667 1.00 0.00 H +HETATM 366 X071 DLP D 1 1.777 -2.474 8.621 1.00 0.00 H +HETATM 367 X072 DLP D 1 2.199 -3.039 6.418 1.00 0.00 C +HETATM 368 X073 DLP D 1 2.968 -2.362 6.126 1.00 0.00 H +HETATM 369 X074 DLP D 1 1.657 -2.969 5.503 1.00 0.00 H +HETATM 370 X075 DLP D 1 2.852 -4.425 6.717 1.00 0.00 C +HETATM 371 X076 DLP D 1 3.378 -4.346 7.636 1.00 0.00 H +HETATM 372 X077 DLP D 1 3.553 -4.703 5.993 1.00 0.00 H +HETATM 373 X078 DLP D 1 1.856 -5.572 6.890 1.00 0.00 C +HETATM 374 X079 DLP D 1 1.315 -5.340 7.794 1.00 0.00 H +HETATM 375 X080 DLP D 1 2.373 -6.472 7.115 1.00 0.00 H +HETATM 376 X081 DLP D 1 1.068 -5.979 5.597 1.00 0.00 C +HETATM 377 X082 DLP D 1 0.721 -7.004 5.669 1.00 0.00 H +HETATM 378 X083 DLP D 1 1.697 -5.943 4.739 1.00 0.00 H +HETATM 379 X084 DLP D 1 -0.219 -5.180 5.276 1.00 0.00 C +HETATM 380 X085 DLP D 1 0.016 -4.213 4.933 1.00 0.00 H +HETATM 381 X086 DLP D 1 -0.831 -5.093 6.160 1.00 0.00 H +HETATM 382 X087 DLP D 1 -1.141 -5.915 4.311 1.00 0.00 C +HETATM 383 X088 DLP D 1 -1.506 -6.867 4.718 1.00 0.00 H +HETATM 384 X089 DLP D 1 -2.019 -5.338 4.136 1.00 0.00 H +HETATM 385 X090 DLP D 1 -0.568 -6.019 2.935 1.00 0.00 C +HETATM 386 X091 DLP D 1 0.301 -6.708 2.852 1.00 0.00 H +HETATM 387 X092 DLP D 1 -0.257 -5.027 2.635 1.00 0.00 H +HETATM 388 X093 DLP D 1 -1.596 -6.522 1.918 1.00 0.00 C +HETATM 389 X094 DLP D 1 -1.956 -7.521 2.273 1.00 0.00 H +HETATM 390 X095 DLP D 1 -2.463 -5.930 1.970 1.00 0.00 H +HETATM 391 X096 DLP D 1 -0.965 -6.680 0.513 1.00 0.00 C +HETATM 392 X097 DLP D 1 -0.090 -7.266 0.681 1.00 0.00 H +HETATM 393 X098 DLP D 1 -1.676 -7.258 -0.048 1.00 0.00 H +TER 394 DLP D 1 +HETATM 395 X000 DLP E 1 3.575 -1.176 -0.519 1.00 0.00 H +HETATM 396 X001 DLP E 1 4.608 -1.281 -0.638 1.00 0.00 C +HETATM 397 X002 DLP E 1 4.761 -1.499 -1.692 1.00 0.00 H +HETATM 398 X003 DLP E 1 4.823 -2.192 -0.113 1.00 0.00 H +HETATM 399 X004 DLP E 1 5.349 -0.020 -0.096 1.00 0.00 C +HETATM 400 X005 DLP E 1 4.976 0.868 -0.606 1.00 0.00 H +HETATM 401 X006 DLP E 1 6.472 -0.167 -0.226 1.00 0.00 H +HETATM 402 X007 DLP E 1 5.144 0.281 1.393 1.00 0.00 C +HETATM 403 X008 DLP E 1 5.476 1.329 1.531 1.00 0.00 H +HETATM 404 X009 DLP E 1 4.103 0.320 1.566 1.00 0.00 H +HETATM 405 X010 DLP E 1 5.979 -0.713 2.256 1.00 0.00 C +HETATM 406 X011 DLP E 1 7.000 -0.417 2.088 1.00 0.00 H +HETATM 407 X012 DLP E 1 5.945 -1.733 1.833 1.00 0.00 H +HETATM 408 X013 DLP E 1 5.705 -0.719 3.793 1.00 0.00 C +HETATM 409 X014 DLP E 1 4.698 -1.027 4.046 1.00 0.00 H +HETATM 410 X015 DLP E 1 5.807 0.273 4.203 1.00 0.00 H +HETATM 411 X016 DLP E 1 6.593 -1.568 4.624 1.00 0.00 C +HETATM 412 X017 DLP E 1 7.638 -1.422 4.444 1.00 0.00 H +HETATM 413 X018 DLP E 1 6.362 -1.340 5.657 1.00 0.00 H +HETATM 414 X019 DLP E 1 6.262 -3.011 4.416 1.00 0.00 C +HETATM 415 X020 DLP E 1 5.424 -3.086 3.746 1.00 0.00 H +HETATM 416 X021 DLP E 1 5.980 -3.594 5.326 1.00 0.00 H +HETATM 417 X022 DLP E 1 7.469 -3.761 3.778 1.00 0.00 C +HETATM 418 X023 DLP E 1 8.408 -3.715 4.350 1.00 0.00 H +HETATM 419 X024 DLP E 1 7.768 -3.239 2.874 1.00 0.00 H +HETATM 420 X025 DLP E 1 7.105 -5.207 3.477 1.00 0.00 C +HETATM 421 X026 DLP E 1 6.038 -5.213 3.303 1.00 0.00 H +HETATM 422 X027 DLP E 1 7.153 -5.784 4.371 1.00 0.00 H +HETATM 423 X028 DLP E 1 7.876 -5.911 2.355 1.00 0.00 C +HETATM 424 X029 DLP E 1 7.593 -6.965 2.395 1.00 0.00 H +HETATM 425 X030 DLP E 1 8.973 -5.853 2.470 1.00 0.00 H +HETATM 426 X031 DLP E 1 7.672 -5.319 1.014 1.00 0.00 C +HETATM 427 X032 DLP E 1 8.281 -4.409 0.880 1.00 0.00 H +HETATM 428 X033 DLP E 1 8.059 -5.899 0.186 1.00 0.00 H +HETATM 429 X034 DLP E 1 6.249 -5.025 0.671 1.00 0.00 C +HETATM 430 X035 DLP E 1 5.625 -4.046 1.071 1.00 0.00 O +HETATM 431 X036 DLP E 1 5.717 -5.883 -0.215 1.00 0.00 O +HETATM 432 X037 DLP E 1 4.329 -5.674 -0.457 1.00 0.00 C +HETATM 433 X038 DLP E 1 4.046 -6.049 -1.448 1.00 0.00 H +HETATM 434 X039 DLP E 1 4.040 -4.640 -0.538 1.00 0.00 H +HETATM 435 X040 DLP E 1 3.482 -6.642 0.430 1.00 0.00 C +HETATM 436 X041 DLP E 1 2.434 -6.545 0.171 1.00 0.00 H +HETATM 437 X042 DLP E 1 3.884 -8.114 0.092 1.00 0.00 C +HETATM 438 X043 DLP E 1 4.808 -8.326 0.520 1.00 0.00 H +HETATM 439 X044 DLP E 1 4.034 -8.178 -0.988 1.00 0.00 H +HETATM 440 X045 DLP E 1 2.912 -8.968 0.477 1.00 0.00 O +HETATM 441 X046 DLP E 1 3.043 -10.532 0.273 1.00 0.00 P +HETATM 442 X047 DLP E 1 1.536 -11.062 0.414 1.00 0.00 O +HETATM 443 X048 DLP E 1 0.417 -10.348 -0.192 1.00 0.00 C +HETATM 444 X049 DLP E 1 0.265 -9.270 0.173 1.00 0.00 H +HETATM 445 X050 DLP E 1 -0.484 -10.966 0.218 1.00 0.00 H +HETATM 446 X051 DLP E 1 0.391 -10.340 -1.769 1.00 0.00 C +HETATM 447 X052 DLP E 1 0.618 -11.375 -1.976 1.00 0.00 H +HETATM 448 X053 DLP E 1 1.512 -9.603 -2.407 1.00 0.00 N +HETATM 449 X054 DLP E 1 2.450 -10.141 -2.317 1.00 0.00 H +HETATM 450 X055 DLP E 1 1.331 -9.591 -3.417 1.00 0.00 H +HETATM 451 X056 DLP E 1 1.596 -8.631 -2.036 1.00 0.00 H +HETATM 452 X057 DLP E 1 -0.935 -9.805 -2.289 1.00 0.00 C +HETATM 453 X058 DLP E 1 3.842 -11.097 1.310 1.00 0.00 O +HETATM 454 X059 DLP E 1 3.554 -10.733 -1.092 1.00 0.00 O +HETATM 455 X060 DLP E 1 3.762 -6.425 1.785 1.00 0.00 O +HETATM 456 X061 DLP E 1 3.426 -5.354 2.522 1.00 0.00 C +HETATM 457 X062 DLP E 1 3.788 -5.298 3.659 1.00 0.00 O +HETATM 458 X063 DLP E 1 -1.428 -10.210 -3.307 1.00 0.00 O +HETATM 459 X064 DLP E 1 -1.399 -8.875 -1.645 1.00 0.00 O +HETATM 460 X065 DLP E 1 -0.275 2.312 9.126 1.00 0.00 H +HETATM 461 X066 DLP E 1 -0.117 3.368 9.172 1.00 0.00 C +HETATM 462 X067 DLP E 1 0.837 3.542 9.637 1.00 0.00 H +HETATM 463 X068 DLP E 1 -0.848 3.752 9.903 1.00 0.00 H +HETATM 464 X069 DLP E 1 -0.084 3.966 7.791 1.00 0.00 C +HETATM 465 X070 DLP E 1 0.096 5.051 7.894 1.00 0.00 H +HETATM 466 X071 DLP E 1 -1.064 3.894 7.294 1.00 0.00 H +HETATM 467 X072 DLP E 1 0.951 3.319 6.901 1.00 0.00 C +HETATM 468 X073 DLP E 1 0.867 2.288 6.953 1.00 0.00 H +HETATM 469 X074 DLP E 1 1.963 3.448 7.298 1.00 0.00 H +HETATM 470 X075 DLP E 1 0.886 3.779 5.476 1.00 0.00 C +HETATM 471 X076 DLP E 1 1.303 4.757 5.506 1.00 0.00 H +HETATM 472 X077 DLP E 1 -0.137 3.910 5.157 1.00 0.00 H +HETATM 473 X078 DLP E 1 1.662 2.919 4.455 1.00 0.00 C +HETATM 474 X079 DLP E 1 2.699 2.625 4.912 1.00 0.00 H +HETATM 475 X080 DLP E 1 1.951 3.540 3.565 1.00 0.00 H +HETATM 476 X081 DLP E 1 1.037 1.607 4.101 1.00 0.00 C +HETATM 477 X082 DLP E 1 0.065 1.735 3.594 1.00 0.00 H +HETATM 478 X083 DLP E 1 0.723 1.152 5.046 1.00 0.00 H +HETATM 479 X084 DLP E 1 1.923 0.732 3.219 1.00 0.00 C +HETATM 480 X085 DLP E 1 2.947 0.957 3.490 1.00 0.00 H +HETATM 481 X086 DLP E 1 1.852 1.000 2.140 1.00 0.00 H +HETATM 482 X087 DLP E 1 1.751 -0.776 3.515 1.00 0.00 C +HETATM 483 X088 DLP E 1 2.395 -0.915 4.410 1.00 0.00 H +HETATM 484 X089 DLP E 1 0.732 -0.989 3.787 1.00 0.00 H +HETATM 485 X090 DLP E 1 2.207 -1.744 2.381 1.00 0.00 C +HETATM 486 X091 DLP E 1 3.210 -1.483 2.049 1.00 0.00 H +HETATM 487 X092 DLP E 1 1.467 -1.796 1.569 1.00 0.00 H +HETATM 488 X093 DLP E 1 2.262 -3.153 2.896 1.00 0.00 C +HETATM 489 X094 DLP E 1 3.005 -3.028 3.652 1.00 0.00 H +HETATM 490 X095 DLP E 1 1.294 -3.474 3.269 1.00 0.00 H +HETATM 491 X096 DLP E 1 2.680 -4.220 1.841 1.00 0.00 C +HETATM 492 X097 DLP E 1 1.726 -4.583 1.539 1.00 0.00 H +HETATM 493 X098 DLP E 1 3.315 -3.817 1.043 1.00 0.00 H +TER 494 DLP E 1 +HETATM 495 X000 DMP F 1 7.818 3.842 -2.808 1.00 0.00 H +HETATM 496 X001 DMP F 1 8.148 4.269 -1.879 1.00 0.00 C +HETATM 497 X002 DMP F 1 7.471 5.052 -1.620 1.00 0.00 H +HETATM 498 X003 DMP F 1 9.096 4.766 -2.046 1.00 0.00 H +HETATM 499 X004 DMP F 1 8.360 3.266 -0.721 1.00 0.00 C +HETATM 500 X005 DMP F 1 9.166 2.637 -0.997 1.00 0.00 H +HETATM 501 X006 DMP F 1 7.515 2.644 -0.618 1.00 0.00 H +HETATM 502 X007 DMP F 1 8.352 3.978 0.610 1.00 0.00 C +HETATM 503 X008 DMP F 1 7.355 4.173 0.990 1.00 0.00 H +HETATM 504 X009 DMP F 1 8.803 4.995 0.458 1.00 0.00 H +HETATM 505 X010 DMP F 1 8.970 3.232 1.762 1.00 0.00 C +HETATM 506 X011 DMP F 1 9.016 3.824 2.651 1.00 0.00 H +HETATM 507 X012 DMP F 1 10.054 3.154 1.568 1.00 0.00 H +HETATM 508 X013 DMP F 1 8.488 1.848 2.034 1.00 0.00 C +HETATM 509 X014 DMP F 1 8.226 1.304 1.134 1.00 0.00 H +HETATM 510 X015 DMP F 1 7.541 1.952 2.480 1.00 0.00 H +HETATM 511 X016 DMP F 1 9.262 0.966 3.016 1.00 0.00 C +HETATM 512 X017 DMP F 1 8.692 0.100 3.389 1.00 0.00 H +HETATM 513 X018 DMP F 1 9.444 1.555 3.905 1.00 0.00 H +HETATM 514 X019 DMP F 1 10.691 0.494 2.473 1.00 0.00 C +HETATM 515 X020 DMP F 1 11.109 -0.202 3.151 1.00 0.00 H +HETATM 516 X021 DMP F 1 11.310 1.334 2.431 1.00 0.00 H +HETATM 517 X022 DMP F 1 10.776 -0.006 1.065 1.00 0.00 C +HETATM 518 X023 DMP F 1 11.801 -0.258 0.858 1.00 0.00 H +HETATM 519 X024 DMP F 1 10.701 0.828 0.444 1.00 0.00 H +HETATM 520 X025 DMP F 1 9.848 -1.190 0.689 1.00 0.00 C +HETATM 521 X026 DMP F 1 9.060 -1.287 1.454 1.00 0.00 H +HETATM 522 X027 DMP F 1 10.335 -2.120 0.799 1.00 0.00 H +HETATM 523 X028 DMP F 1 9.180 -1.029 -0.666 1.00 0.00 C +HETATM 524 X029 DMP F 1 9.909 -0.830 -1.444 1.00 0.00 H +HETATM 525 X030 DMP F 1 8.620 -0.125 -0.638 1.00 0.00 H +HETATM 526 X031 DMP F 1 8.183 -2.119 -1.033 1.00 0.00 C +HETATM 527 X032 DMP F 1 7.481 -2.200 -0.209 1.00 0.00 H +HETATM 528 X033 DMP F 1 8.568 -3.120 -1.062 1.00 0.00 H +HETATM 529 X034 DMP F 1 7.352 -1.936 -2.345 1.00 0.00 C +HETATM 530 X035 DMP F 1 7.988 -1.608 -3.127 1.00 0.00 H +HETATM 531 X036 DMP F 1 6.791 -1.066 -2.209 1.00 0.00 H +HETATM 532 X037 DMP F 1 6.584 -3.218 -2.783 1.00 0.00 C +HETATM 533 X038 DMP F 1 7.250 -4.068 -2.942 1.00 0.00 H +HETATM 534 X039 DMP F 1 5.913 -3.399 -1.993 1.00 0.00 H +HETATM 535 X040 DMP F 1 5.884 -2.958 -4.126 1.00 0.00 C +HETATM 536 X041 DMP F 1 5.560 -3.867 -4.857 1.00 0.00 O +HETATM 537 X042 DMP F 1 5.704 -1.614 -4.409 1.00 0.00 O +HETATM 538 X043 DMP F 1 5.032 -1.357 -5.692 1.00 0.00 C +HETATM 539 X044 DMP F 1 3.930 -1.456 -5.568 1.00 0.00 H +HETATM 540 X045 DMP F 1 5.321 -2.144 -6.450 1.00 0.00 H +HETATM 541 X046 DMP F 1 5.310 0.057 -6.192 1.00 0.00 C +HETATM 542 X047 DMP F 1 6.386 0.184 -6.233 1.00 0.00 H +HETATM 543 X048 DMP F 1 4.848 0.236 -7.671 1.00 0.00 C +HETATM 544 X049 DMP F 1 5.642 0.666 -8.264 1.00 0.00 H +HETATM 545 X050 DMP F 1 3.954 0.897 -7.713 1.00 0.00 H +HETATM 546 X051 DMP F 1 4.446 -1.003 -8.235 1.00 0.00 O +HETATM 547 X052 DMP F 1 4.088 -1.210 -9.800 1.00 0.00 P +HETATM 548 X053 DMP F 1 2.857 -0.338 -10.038 1.00 0.00 O +HETATM 549 X054 DMP F 1 2.365 -1.201 -10.066 1.00 0.00 H +HETATM 550 X055 DMP F 1 5.157 -0.721 -10.627 1.00 0.00 O +HETATM 551 X056 DMP F 1 3.407 -2.501 -10.035 1.00 0.00 O +HETATM 552 X057 DMP F 1 4.608 0.941 -5.284 1.00 0.00 O +HETATM 553 X058 DMP F 1 5.243 2.060 -4.916 1.00 0.00 C +HETATM 554 X059 DMP F 1 6.379 2.311 -5.232 1.00 0.00 O +HETATM 555 X060 DMP F 1 3.992 -0.938 7.681 1.00 0.00 H +HETATM 556 X061 DMP F 1 4.682 -0.139 7.903 1.00 0.00 C +HETATM 557 X062 DMP F 1 5.618 -0.642 7.867 1.00 0.00 H +HETATM 558 X063 DMP F 1 4.521 0.121 8.925 1.00 0.00 H +HETATM 559 X064 DMP F 1 4.550 1.113 6.963 1.00 0.00 C +HETATM 560 X065 DMP F 1 3.620 1.541 7.147 1.00 0.00 H +HETATM 561 X066 DMP F 1 4.521 0.735 5.971 1.00 0.00 H +HETATM 562 X067 DMP F 1 5.695 2.113 7.089 1.00 0.00 C +HETATM 563 X068 DMP F 1 6.679 1.602 7.132 1.00 0.00 H +HETATM 564 X069 DMP F 1 5.618 2.471 8.110 1.00 0.00 H +HETATM 565 X070 DMP F 1 5.584 3.313 6.178 1.00 0.00 C +HETATM 566 X071 DMP F 1 6.390 3.993 6.362 1.00 0.00 H +HETATM 567 X072 DMP F 1 4.690 3.795 6.524 1.00 0.00 H +HETATM 568 X073 DMP F 1 5.642 3.091 4.700 1.00 0.00 C +HETATM 569 X074 DMP F 1 5.003 2.231 4.501 1.00 0.00 H +HETATM 570 X075 DMP F 1 6.672 2.866 4.319 1.00 0.00 H +HETATM 571 X076 DMP F 1 4.989 4.201 3.946 1.00 0.00 C +HETATM 572 X077 DMP F 1 5.716 5.012 3.858 1.00 0.00 H +HETATM 573 X078 DMP F 1 4.183 4.697 4.503 1.00 0.00 H +HETATM 574 X079 DMP F 1 4.608 3.834 2.553 1.00 0.00 C +HETATM 575 X080 DMP F 1 3.939 2.942 2.434 1.00 0.00 H +HETATM 576 X081 DMP F 1 5.557 3.594 2.025 1.00 0.00 H +HETATM 577 X082 DMP F 1 3.825 4.969 1.855 1.00 0.00 C +HETATM 578 X083 DMP F 1 4.491 5.809 1.710 1.00 0.00 H +HETATM 579 X084 DMP F 1 3.035 5.434 2.459 1.00 0.00 H +HETATM 580 X085 DMP F 1 3.191 4.558 0.525 1.00 0.00 C +HETATM 581 X086 DMP F 1 2.754 5.420 0.113 1.00 0.00 H +HETATM 582 X087 DMP F 1 2.331 3.892 0.584 1.00 0.00 H +HETATM 583 X088 DMP F 1 4.120 3.884 -0.461 1.00 0.00 C +HETATM 584 X089 DMP F 1 5.042 4.392 -0.457 1.00 0.00 H +HETATM 585 X090 DMP F 1 4.297 2.877 -0.179 1.00 0.00 H +HETATM 586 X091 DMP F 1 3.658 3.871 -1.925 1.00 0.00 C +HETATM 587 X092 DMP F 1 3.633 4.866 -2.275 1.00 0.00 H +HETATM 588 X093 DMP F 1 2.702 3.498 -2.000 1.00 0.00 H +HETATM 589 X094 DMP F 1 4.712 3.085 -2.748 1.00 0.00 C +HETATM 590 X095 DMP F 1 5.661 3.618 -2.603 1.00 0.00 H +HETATM 591 X096 DMP F 1 4.822 2.077 -2.295 1.00 0.00 H +HETATM 592 X097 DMP F 1 4.368 3.044 -4.197 1.00 0.00 C +HETATM 593 X098 DMP F 1 3.325 2.648 -4.266 1.00 0.00 H +HETATM 594 X099 DMP F 1 4.351 4.035 -4.711 1.00 0.00 H +TER 595 DMP F 1 +ENDMDL +MODEL 2 +HETATM 1 X000 DLP A 1 -5.072 -6.374 7.060 1.00 0.00 H +HETATM 2 X001 DLP A 1 -5.312 -5.401 6.687 1.00 0.00 C +HETATM 3 X002 DLP A 1 -4.582 -4.678 7.127 1.00 0.00 H +HETATM 4 X003 DLP A 1 -6.258 -5.188 7.034 1.00 0.00 H +HETATM 5 X004 DLP A 1 -5.302 -5.419 5.158 1.00 0.00 C +HETATM 6 X005 DLP A 1 -5.986 -6.142 4.723 1.00 0.00 H +HETATM 7 X006 DLP A 1 -4.363 -5.924 4.794 1.00 0.00 H +HETATM 8 X007 DLP A 1 -5.316 -3.979 4.500 1.00 0.00 C +HETATM 9 X008 DLP A 1 -4.695 -3.244 5.054 1.00 0.00 H +HETATM 10 X009 DLP A 1 -6.313 -3.496 4.549 1.00 0.00 H +HETATM 11 X010 DLP A 1 -4.803 -4.040 3.091 1.00 0.00 C +HETATM 12 X011 DLP A 1 -3.726 -4.234 3.153 1.00 0.00 H +HETATM 13 X012 DLP A 1 -4.933 -3.073 2.653 1.00 0.00 H +HETATM 14 X013 DLP A 1 -5.446 -4.968 2.118 1.00 0.00 C +HETATM 15 X014 DLP A 1 -6.515 -5.048 2.307 1.00 0.00 H +HETATM 16 X015 DLP A 1 -5.063 -6.027 2.201 1.00 0.00 H +HETATM 17 X016 DLP A 1 -5.162 -4.528 0.644 1.00 0.00 C +HETATM 18 X017 DLP A 1 -4.129 -4.467 0.458 1.00 0.00 H +HETATM 19 X018 DLP A 1 -5.496 -3.486 0.604 1.00 0.00 H +HETATM 20 X019 DLP A 1 -5.803 -5.462 -0.368 1.00 0.00 C +HETATM 21 X020 DLP A 1 -5.419 -6.440 -0.095 1.00 0.00 H +HETATM 22 X021 DLP A 1 -5.442 -5.411 -1.408 1.00 0.00 H +HETATM 23 X022 DLP A 1 -7.298 -5.503 -0.329 1.00 0.00 C +HETATM 24 X023 DLP A 1 -7.702 -5.584 0.616 1.00 0.00 H +HETATM 25 X024 DLP A 1 -7.541 -6.460 -0.863 1.00 0.00 H +HETATM 26 X025 DLP A 1 -8.074 -4.442 -1.129 1.00 0.00 C +HETATM 27 X026 DLP A 1 -9.171 -4.672 -1.089 1.00 0.00 H +HETATM 28 X027 DLP A 1 -7.819 -4.504 -2.217 1.00 0.00 H +HETATM 29 X028 DLP A 1 -7.863 -2.950 -0.568 1.00 0.00 C +HETATM 30 X029 DLP A 1 -8.477 -2.272 -1.233 1.00 0.00 H +HETATM 31 X030 DLP A 1 -6.836 -2.657 -0.845 1.00 0.00 H +HETATM 32 X031 DLP A 1 -8.244 -2.565 0.885 1.00 0.00 C +HETATM 33 X032 DLP A 1 -8.037 -1.493 0.887 1.00 0.00 H +HETATM 34 X033 DLP A 1 -7.647 -2.977 1.737 1.00 0.00 H +HETATM 35 X034 DLP A 1 -9.720 -2.877 1.156 1.00 0.00 C +HETATM 36 X035 DLP A 1 -10.055 -4.028 1.353 1.00 0.00 O +HETATM 37 X036 DLP A 1 -10.605 -1.846 1.199 1.00 0.00 O +HETATM 38 X037 DLP A 1 -10.250 -0.497 0.813 1.00 0.00 C +HETATM 39 X038 DLP A 1 -11.097 0.011 0.328 1.00 0.00 H +HETATM 40 X039 DLP A 1 -9.408 -0.420 0.045 1.00 0.00 H +HETATM 41 X040 DLP A 1 -9.971 0.254 2.126 1.00 0.00 C +HETATM 42 X041 DLP A 1 -10.940 0.459 2.567 1.00 0.00 H +HETATM 43 X042 DLP A 1 -9.277 1.617 1.853 1.00 0.00 C +HETATM 44 X043 DLP A 1 -9.450 1.933 0.833 1.00 0.00 H +HETATM 45 X044 DLP A 1 -8.220 1.595 2.025 1.00 0.00 H +HETATM 46 X045 DLP A 1 -9.743 2.636 2.677 1.00 0.00 O +HETATM 47 X046 DLP A 1 -9.031 4.084 2.695 1.00 0.00 P +HETATM 48 X047 DLP A 1 -9.083 4.602 1.305 1.00 0.00 O +HETATM 49 X048 DLP A 1 -8.143 4.857 1.483 1.00 0.00 H +HETATM 50 X049 DLP A 1 -7.539 3.961 2.586 1.00 0.00 O +HETATM 51 X050 DLP A 1 -9.626 4.933 3.648 1.00 0.00 O +HETATM 52 X051 DLP A 1 -9.157 -0.557 3.056 1.00 0.00 O +HETATM 53 X052 DLP A 1 -9.395 -0.617 4.385 1.00 0.00 C +HETATM 54 X053 DLP A 1 -9.404 -1.668 4.974 1.00 0.00 O +HETATM 55 X054 DLP A 1 -2.503 -2.353 8.635 1.00 0.00 H +HETATM 56 X055 DLP A 1 -2.714 -2.187 7.563 1.00 0.00 C +HETATM 57 X056 DLP A 1 -3.220 -3.042 7.104 1.00 0.00 H +HETATM 58 X057 DLP A 1 -1.759 -2.131 7.070 1.00 0.00 H +HETATM 59 X058 DLP A 1 -3.486 -0.869 7.396 1.00 0.00 C +HETATM 60 X059 DLP A 1 -4.259 -1.086 8.089 1.00 0.00 H +HETATM 61 X060 DLP A 1 -3.938 -0.879 6.377 1.00 0.00 H +HETATM 62 X061 DLP A 1 -2.579 0.386 7.758 1.00 0.00 C +HETATM 63 X062 DLP A 1 -1.654 0.407 7.155 1.00 0.00 H +HETATM 64 X063 DLP A 1 -2.289 0.364 8.764 1.00 0.00 H +HETATM 65 X064 DLP A 1 -3.291 1.742 7.551 1.00 0.00 C +HETATM 66 X065 DLP A 1 -2.755 2.533 8.104 1.00 0.00 H +HETATM 67 X066 DLP A 1 -4.230 1.828 8.008 1.00 0.00 H +HETATM 68 X067 DLP A 1 -3.381 2.054 6.050 1.00 0.00 C +HETATM 69 X068 DLP A 1 -3.933 1.292 5.544 1.00 0.00 H +HETATM 70 X069 DLP A 1 -2.473 2.081 5.479 1.00 0.00 H +HETATM 71 X070 DLP A 1 -4.069 3.363 5.734 1.00 0.00 C +HETATM 72 X071 DLP A 1 -3.567 3.906 4.965 1.00 0.00 H +HETATM 73 X072 DLP A 1 -4.120 4.003 6.592 1.00 0.00 H +HETATM 74 X073 DLP A 1 -5.581 3.278 5.253 1.00 0.00 C +HETATM 75 X074 DLP A 1 -5.703 2.508 4.450 1.00 0.00 H +HETATM 76 X075 DLP A 1 -5.930 4.223 4.823 1.00 0.00 H +HETATM 77 X076 DLP A 1 -6.573 2.952 6.367 1.00 0.00 C +HETATM 78 X077 DLP A 1 -6.175 2.122 6.942 1.00 0.00 H +HETATM 79 X078 DLP A 1 -6.573 3.745 7.062 1.00 0.00 H +HETATM 80 X079 DLP A 1 -8.043 2.578 5.979 1.00 0.00 C +HETATM 81 X080 DLP A 1 -8.440 3.370 5.378 1.00 0.00 H +HETATM 82 X081 DLP A 1 -8.739 2.632 6.816 1.00 0.00 H +HETATM 83 X082 DLP A 1 -8.140 1.262 5.237 1.00 0.00 C +HETATM 84 X083 DLP A 1 -7.694 1.431 4.218 1.00 0.00 H +HETATM 85 X084 DLP A 1 -7.518 0.507 5.762 1.00 0.00 H +HETATM 86 X085 DLP A 1 -9.484 0.713 5.118 1.00 0.00 C +HETATM 87 X086 DLP A 1 -9.948 0.517 6.072 1.00 0.00 H +HETATM 88 X087 DLP A 1 -10.255 1.323 4.618 1.00 0.00 H +TER 89 DLP A 1 +HETATM 90 X000 DLP B 1 -4.238 7.310 0.789 1.00 0.00 H +HETATM 91 X001 DLP B 1 -5.037 6.925 1.375 1.00 0.00 C +HETATM 92 X002 DLP B 1 -5.282 7.571 2.195 1.00 0.00 H +HETATM 93 X003 DLP B 1 -4.746 5.989 1.869 1.00 0.00 H +HETATM 94 X004 DLP B 1 -6.359 6.608 0.612 1.00 0.00 C +HETATM 95 X005 DLP B 1 -6.773 7.520 0.177 1.00 0.00 H +HETATM 96 X006 DLP B 1 -7.089 6.243 1.418 1.00 0.00 H +HETATM 97 X007 DLP B 1 -6.261 5.576 -0.458 1.00 0.00 C +HETATM 98 X008 DLP B 1 -7.161 5.080 -0.732 1.00 0.00 H +HETATM 99 X009 DLP B 1 -5.630 4.827 0.006 1.00 0.00 H +HETATM 100 X010 DLP B 1 -5.545 6.035 -1.737 1.00 0.00 C +HETATM 101 X011 DLP B 1 -4.954 6.935 -1.621 1.00 0.00 H +HETATM 102 X012 DLP B 1 -6.355 6.299 -2.406 1.00 0.00 H +HETATM 103 X013 DLP B 1 -4.585 4.983 -2.359 1.00 0.00 C +HETATM 104 X014 DLP B 1 -5.005 3.979 -2.169 1.00 0.00 H +HETATM 105 X015 DLP B 1 -4.645 5.103 -3.441 1.00 0.00 H +HETATM 106 X016 DLP B 1 -3.196 5.128 -1.623 1.00 0.00 C +HETATM 107 X017 DLP B 1 -3.382 5.456 -0.578 1.00 0.00 H +HETATM 108 X018 DLP B 1 -2.618 5.915 -2.044 1.00 0.00 H +HETATM 109 X019 DLP B 1 -2.388 3.832 -1.547 1.00 0.00 C +HETATM 110 X020 DLP B 1 -3.064 3.164 -0.912 1.00 0.00 H +HETATM 111 X021 DLP B 1 -1.459 3.980 -0.981 1.00 0.00 H +HETATM 112 X022 DLP B 1 -2.163 3.246 -3.009 1.00 0.00 C +HETATM 113 X023 DLP B 1 -1.125 2.946 -3.100 1.00 0.00 H +HETATM 114 X024 DLP B 1 -2.339 4.009 -3.783 1.00 0.00 H +HETATM 115 X025 DLP B 1 -3.177 2.165 -3.339 1.00 0.00 C +HETATM 116 X026 DLP B 1 -4.145 2.569 -3.396 1.00 0.00 H +HETATM 117 X027 DLP B 1 -3.173 1.348 -2.614 1.00 0.00 H +HETATM 118 X028 DLP B 1 -2.961 1.476 -4.680 1.00 0.00 C +HETATM 119 X029 DLP B 1 -3.681 0.635 -4.752 1.00 0.00 H +HETATM 120 X030 DLP B 1 -1.950 1.148 -4.725 1.00 0.00 H +HETATM 121 X031 DLP B 1 -3.281 2.375 -5.847 1.00 0.00 C +HETATM 122 X032 DLP B 1 -4.011 3.099 -5.503 1.00 0.00 H +HETATM 123 X033 DLP B 1 -2.472 3.015 -6.172 1.00 0.00 H +HETATM 124 X034 DLP B 1 -3.780 1.672 -7.096 1.00 0.00 C +HETATM 125 X035 DLP B 1 -4.127 2.294 -8.094 1.00 0.00 O +HETATM 126 X036 DLP B 1 -3.768 0.325 -7.042 1.00 0.00 O +HETATM 127 X037 DLP B 1 -4.766 -0.511 -7.686 1.00 0.00 C +HETATM 128 X038 DLP B 1 -4.282 -1.416 -7.780 1.00 0.00 H +HETATM 129 X039 DLP B 1 -4.981 0.001 -8.667 1.00 0.00 H +HETATM 130 X040 DLP B 1 -6.031 -0.488 -6.780 1.00 0.00 C +HETATM 131 X041 DLP B 1 -5.744 -0.621 -5.678 1.00 0.00 H +HETATM 132 X042 DLP B 1 -7.071 -1.536 -7.098 1.00 0.00 C +HETATM 133 X043 DLP B 1 -6.790 -2.597 -7.106 1.00 0.00 H +HETATM 134 X044 DLP B 1 -7.452 -1.305 -8.077 1.00 0.00 H +HETATM 135 X045 DLP B 1 -8.097 -1.510 -6.098 1.00 0.00 O +HETATM 136 X046 DLP B 1 -8.092 -2.420 -4.755 1.00 0.00 P +HETATM 137 X047 DLP B 1 -6.882 -1.849 -3.938 1.00 0.00 O +HETATM 138 X048 DLP B 1 -5.751 -2.688 -3.727 1.00 0.00 C +HETATM 139 X049 DLP B 1 -5.449 -2.966 -4.722 1.00 0.00 H +HETATM 140 X050 DLP B 1 -6.008 -3.622 -3.173 1.00 0.00 H +HETATM 141 X051 DLP B 1 -4.627 -1.901 -3.032 1.00 0.00 C +HETATM 142 X052 DLP B 1 -4.842 -1.708 -1.994 1.00 0.00 H +HETATM 143 X053 DLP B 1 -4.403 -0.993 -3.594 1.00 0.00 H +HETATM 144 X054 DLP B 1 -3.319 -2.543 -3.113 1.00 0.00 N +HETATM 145 X055 DLP B 1 -2.897 -2.660 -4.476 1.00 0.00 C +HETATM 146 X056 DLP B 1 -3.164 -1.728 -5.009 1.00 0.00 H +HETATM 147 X057 DLP B 1 -3.313 -3.572 -4.924 1.00 0.00 H +HETATM 148 X058 DLP B 1 -1.808 -2.699 -4.359 1.00 0.00 H +HETATM 149 X059 DLP B 1 -2.368 -1.650 -2.510 1.00 0.00 C +HETATM 150 X060 DLP B 1 -2.717 -1.453 -1.472 1.00 0.00 H +HETATM 151 X061 DLP B 1 -2.230 -0.808 -3.144 1.00 0.00 H +HETATM 152 X062 DLP B 1 -1.390 -2.120 -2.598 1.00 0.00 H +HETATM 153 X063 DLP B 1 -3.202 -3.900 -2.437 1.00 0.00 C +HETATM 154 X064 DLP B 1 -3.432 -3.864 -1.383 1.00 0.00 H +HETATM 155 X065 DLP B 1 -2.174 -4.297 -2.535 1.00 0.00 H +HETATM 156 X066 DLP B 1 -3.817 -4.649 -2.951 1.00 0.00 H +HETATM 157 X067 DLP B 1 -7.659 -3.760 -5.172 1.00 0.00 O +HETATM 158 X068 DLP B 1 -9.409 -2.262 -4.013 1.00 0.00 O +HETATM 159 X069 DLP B 1 -6.641 0.811 -6.876 1.00 0.00 O +HETATM 160 X070 DLP B 1 -6.645 1.610 -5.814 1.00 0.00 C +HETATM 161 X071 DLP B 1 -5.933 1.395 -4.850 1.00 0.00 O +HETATM 162 X072 DLP B 1 -6.544 -1.266 4.139 1.00 0.00 H +HETATM 163 X073 DLP B 1 -5.606 -0.699 3.853 1.00 0.00 C +HETATM 164 X074 DLP B 1 -4.658 -1.209 3.939 1.00 0.00 H +HETATM 165 X075 DLP B 1 -5.532 0.237 4.390 1.00 0.00 H +HETATM 166 X076 DLP B 1 -5.872 -0.420 2.445 1.00 0.00 C +HETATM 167 X077 DLP B 1 -6.923 -0.304 2.177 1.00 0.00 H +HETATM 168 X078 DLP B 1 -5.739 -1.369 1.902 1.00 0.00 H +HETATM 169 X079 DLP B 1 -5.277 0.872 1.810 1.00 0.00 C +HETATM 170 X080 DLP B 1 -4.311 0.818 2.182 1.00 0.00 H +HETATM 171 X081 DLP B 1 -5.718 1.807 2.179 1.00 0.00 H +HETATM 172 X082 DLP B 1 -5.150 0.886 0.255 1.00 0.00 C +HETATM 173 X083 DLP B 1 -4.725 -0.023 -0.177 1.00 0.00 H +HETATM 174 X084 DLP B 1 -4.383 1.664 0.001 1.00 0.00 H +HETATM 175 X085 DLP B 1 -6.429 1.321 -0.357 1.00 0.00 C +HETATM 176 X086 DLP B 1 -6.544 2.350 -0.194 1.00 0.00 H +HETATM 177 X087 DLP B 1 -7.227 0.838 0.245 1.00 0.00 H +HETATM 178 X088 DLP B 1 -6.550 0.857 -1.742 1.00 0.00 C +HETATM 179 X089 DLP B 1 -5.605 1.133 -2.274 1.00 0.00 H +HETATM 180 X090 DLP B 1 -6.453 -0.219 -1.744 1.00 0.00 H +HETATM 181 X091 DLP B 1 -7.853 1.231 -2.372 1.00 0.00 C +HETATM 182 X092 DLP B 1 -8.697 0.898 -1.752 1.00 0.00 H +HETATM 183 X093 DLP B 1 -7.971 0.545 -3.256 1.00 0.00 H +HETATM 184 X094 DLP B 1 -7.925 2.743 -2.684 1.00 0.00 C +HETATM 185 X095 DLP B 1 -8.126 3.313 -1.780 1.00 0.00 H +HETATM 186 X096 DLP B 1 -6.979 3.209 -2.990 1.00 0.00 H +HETATM 187 X097 DLP B 1 -8.919 3.194 -3.714 1.00 0.00 C +HETATM 188 X098 DLP B 1 -8.891 4.286 -3.836 1.00 0.00 H +HETATM 189 X099 DLP B 1 -9.937 3.031 -3.300 1.00 0.00 H +HETATM 190 X100 DLP B 1 -8.863 2.491 -5.117 1.00 0.00 C +HETATM 191 X101 DLP B 1 -8.954 1.442 -4.973 1.00 0.00 H +HETATM 192 X102 DLP B 1 -9.730 2.728 -5.763 1.00 0.00 H +HETATM 193 X103 DLP B 1 -7.593 2.811 -5.897 1.00 0.00 C +HETATM 194 X104 DLP B 1 -7.061 3.699 -5.470 1.00 0.00 H +HETATM 195 X105 DLP B 1 -7.740 2.967 -6.951 1.00 0.00 H +TER 196 DLP B 1 +HETATM 197 X000 DLP C 1 3.657 10.894 -0.420 1.00 0.00 H +HETATM 198 X001 DLP C 1 2.958 10.226 0.091 1.00 0.00 C +HETATM 199 X002 DLP C 1 2.217 9.899 -0.635 1.00 0.00 H +HETATM 200 X003 DLP C 1 2.470 10.704 1.014 1.00 0.00 H +HETATM 201 X004 DLP C 1 3.734 8.986 0.514 1.00 0.00 C +HETATM 202 X005 DLP C 1 3.079 8.401 1.100 1.00 0.00 H +HETATM 203 X006 DLP C 1 4.493 9.249 1.205 1.00 0.00 H +HETATM 204 X007 DLP C 1 4.404 8.113 -0.579 1.00 0.00 C +HETATM 205 X008 DLP C 1 3.599 7.781 -1.202 1.00 0.00 H +HETATM 206 X009 DLP C 1 4.887 7.255 -0.121 1.00 0.00 H +HETATM 207 X010 DLP C 1 5.507 8.643 -1.501 1.00 0.00 C +HETATM 208 X011 DLP C 1 6.366 8.865 -0.892 1.00 0.00 H +HETATM 209 X012 DLP C 1 5.235 9.594 -1.921 1.00 0.00 H +HETATM 210 X013 DLP C 1 5.865 7.729 -2.647 1.00 0.00 C +HETATM 211 X014 DLP C 1 6.339 6.849 -2.209 1.00 0.00 H +HETATM 212 X015 DLP C 1 6.645 8.280 -3.230 1.00 0.00 H +HETATM 213 X016 DLP C 1 4.703 7.424 -3.607 1.00 0.00 C +HETATM 214 X017 DLP C 1 4.257 8.421 -3.835 1.00 0.00 H +HETATM 215 X018 DLP C 1 3.876 6.932 -3.099 1.00 0.00 H +HETATM 216 X019 DLP C 1 4.942 6.656 -4.938 1.00 0.00 C +HETATM 217 X020 DLP C 1 5.333 5.672 -4.652 1.00 0.00 H +HETATM 218 X021 DLP C 1 5.663 7.141 -5.574 1.00 0.00 H +HETATM 219 X022 DLP C 1 3.628 6.442 -5.685 1.00 0.00 C +HETATM 220 X023 DLP C 1 3.188 7.395 -5.997 1.00 0.00 H +HETATM 221 X024 DLP C 1 2.887 6.042 -4.968 1.00 0.00 H +HETATM 222 X025 DLP C 1 3.770 5.508 -6.827 1.00 0.00 C +HETATM 223 X026 DLP C 1 3.169 4.572 -6.661 1.00 0.00 H +HETATM 224 X027 DLP C 1 4.747 5.062 -6.843 1.00 0.00 H +HETATM 225 X028 DLP C 1 3.535 6.129 -8.204 1.00 0.00 C +HETATM 226 X029 DLP C 1 4.460 6.656 -8.530 1.00 0.00 H +HETATM 227 X030 DLP C 1 2.798 6.935 -8.240 1.00 0.00 H +HETATM 228 X031 DLP C 1 3.178 5.061 -9.290 1.00 0.00 C +HETATM 229 X032 DLP C 1 3.199 5.629 -10.205 1.00 0.00 H +HETATM 230 X033 DLP C 1 3.844 4.300 -9.405 1.00 0.00 H +HETATM 231 X034 DLP C 1 1.868 4.398 -9.067 1.00 0.00 C +HETATM 232 X035 DLP C 1 0.787 4.955 -9.110 1.00 0.00 O +HETATM 233 X036 DLP C 1 2.060 3.144 -8.717 1.00 0.00 O +HETATM 234 X037 DLP C 1 0.981 2.267 -8.336 1.00 0.00 C +HETATM 235 X038 DLP C 1 1.260 1.285 -8.510 1.00 0.00 H +HETATM 236 X039 DLP C 1 0.084 2.420 -8.832 1.00 0.00 H +HETATM 237 X040 DLP C 1 0.838 2.307 -6.824 1.00 0.00 C +HETATM 238 X041 DLP C 1 1.799 2.272 -6.383 1.00 0.00 H +HETATM 239 X042 DLP C 1 0.058 1.199 -6.175 1.00 0.00 C +HETATM 240 X043 DLP C 1 -0.931 1.187 -6.682 1.00 0.00 H +HETATM 241 X044 DLP C 1 -0.057 1.384 -5.118 1.00 0.00 H +HETATM 242 X045 DLP C 1 0.718 -0.036 -6.394 1.00 0.00 O +HETATM 243 X046 DLP C 1 0.053 -1.370 -5.928 1.00 0.00 P +HETATM 244 X047 DLP C 1 1.286 -2.383 -6.266 1.00 0.00 O +HETATM 245 X048 DLP C 1 1.260 -3.620 -7.018 1.00 0.00 C +HETATM 246 X049 DLP C 1 0.931 -3.442 -8.020 1.00 0.00 H +HETATM 247 X050 DLP C 1 0.684 -4.413 -6.554 1.00 0.00 H +HETATM 248 X051 DLP C 1 2.697 -4.053 -7.014 1.00 0.00 C +HETATM 249 X052 DLP C 1 2.795 -5.040 -7.534 1.00 0.00 H +HETATM 250 X053 DLP C 1 3.305 -3.318 -7.559 1.00 0.00 H +HETATM 251 X054 DLP C 1 3.249 -4.248 -5.591 1.00 0.00 N +HETATM 252 X055 DLP C 1 2.813 -5.134 -5.243 1.00 0.00 H +HETATM 253 X056 DLP C 1 4.290 -4.318 -5.561 1.00 0.00 H +HETATM 254 X057 DLP C 1 2.911 -3.450 -5.023 1.00 0.00 H +HETATM 255 X058 DLP C 1 -1.114 -1.669 -6.809 1.00 0.00 O +HETATM 256 X059 DLP C 1 -0.152 -1.291 -4.477 1.00 0.00 O +HETATM 257 X060 DLP C 1 0.211 3.581 -6.574 1.00 0.00 O +HETATM 258 X061 DLP C 1 0.477 4.266 -5.466 1.00 0.00 C +HETATM 259 X062 DLP C 1 1.258 3.931 -4.623 1.00 0.00 O +HETATM 260 X063 DLP C 1 -3.131 2.489 1.702 1.00 0.00 H +HETATM 261 X064 DLP C 1 -3.124 3.491 2.168 1.00 0.00 C +HETATM 262 X065 DLP C 1 -3.906 3.564 2.879 1.00 0.00 H +HETATM 263 X066 DLP C 1 -3.369 4.148 1.319 1.00 0.00 H +HETATM 264 X067 DLP C 1 -1.885 3.869 2.793 1.00 0.00 C +HETATM 265 X068 DLP C 1 -1.093 3.625 2.064 1.00 0.00 H +HETATM 266 X069 DLP C 1 -1.686 3.237 3.685 1.00 0.00 H +HETATM 267 X070 DLP C 1 -1.846 5.390 3.272 1.00 0.00 C +HETATM 268 X071 DLP C 1 -1.015 5.615 3.977 1.00 0.00 H +HETATM 269 X072 DLP C 1 -2.805 5.559 3.790 1.00 0.00 H +HETATM 270 X073 DLP C 1 -1.573 6.417 2.215 1.00 0.00 C +HETATM 271 X074 DLP C 1 -1.795 7.345 2.718 1.00 0.00 H +HETATM 272 X075 DLP C 1 -2.273 6.483 1.404 1.00 0.00 H +HETATM 273 X076 DLP C 1 -0.247 6.301 1.498 1.00 0.00 C +HETATM 274 X077 DLP C 1 0.076 5.287 1.256 1.00 0.00 H +HETATM 275 X078 DLP C 1 0.569 6.579 2.173 1.00 0.00 H +HETATM 276 X079 DLP C 1 0.066 7.257 0.352 1.00 0.00 C +HETATM 277 X080 DLP C 1 -0.734 8.024 0.265 1.00 0.00 H +HETATM 278 X081 DLP C 1 0.880 7.912 0.612 1.00 0.00 H +HETATM 279 X082 DLP C 1 0.226 6.637 -0.949 1.00 0.00 C +HETATM 280 X083 DLP C 1 -0.790 6.232 -1.115 1.00 0.00 H +HETATM 281 X084 DLP C 1 1.000 5.889 -0.882 1.00 0.00 H +HETATM 282 X085 DLP C 1 0.620 7.544 -2.054 1.00 0.00 C +HETATM 283 X086 DLP C 1 -0.164 8.258 -2.221 1.00 0.00 H +HETATM 284 X087 DLP C 1 1.538 8.174 -1.894 1.00 0.00 H +HETATM 285 X088 DLP C 1 0.877 6.910 -3.387 1.00 0.00 C +HETATM 286 X089 DLP C 1 1.639 6.125 -3.145 1.00 0.00 H +HETATM 287 X090 DLP C 1 1.450 7.599 -4.061 1.00 0.00 H +HETATM 288 X091 DLP C 1 -0.309 6.286 -4.118 1.00 0.00 C +HETATM 289 X092 DLP C 1 -0.930 5.739 -3.397 1.00 0.00 H +HETATM 290 X093 DLP C 1 -0.872 7.230 -4.270 1.00 0.00 H +HETATM 291 X094 DLP C 1 -0.126 5.632 -5.504 1.00 0.00 C +HETATM 292 X095 DLP C 1 0.355 6.246 -6.276 1.00 0.00 H +HETATM 293 X096 DLP C 1 -1.186 5.546 -5.880 1.00 0.00 H +TER 294 DLP C 1 +HETATM 295 X000 DLP D 1 -2.824 -0.030 3.751 1.00 0.00 H +HETATM 296 X001 DLP D 1 -1.836 -0.357 3.966 1.00 0.00 C +HETATM 297 X002 DLP D 1 -1.716 -0.089 4.988 1.00 0.00 H +HETATM 298 X003 DLP D 1 -1.156 0.302 3.383 1.00 0.00 H +HETATM 299 X004 DLP D 1 -1.667 -1.845 3.720 1.00 0.00 C +HETATM 300 X005 DLP D 1 -2.459 -2.356 4.254 1.00 0.00 H +HETATM 301 X006 DLP D 1 -0.784 -2.210 4.255 1.00 0.00 H +HETATM 302 X007 DLP D 1 -1.454 -2.344 2.315 1.00 0.00 C +HETATM 303 X008 DLP D 1 -1.747 -3.407 2.213 1.00 0.00 H +HETATM 304 X009 DLP D 1 -0.397 -2.256 2.202 1.00 0.00 H +HETATM 305 X010 DLP D 1 -2.275 -1.692 1.242 1.00 0.00 C +HETATM 306 X011 DLP D 1 -3.309 -1.682 1.562 1.00 0.00 H +HETATM 307 X012 DLP D 1 -2.212 -2.369 0.423 1.00 0.00 H +HETATM 308 X013 DLP D 1 -1.979 -0.261 0.694 1.00 0.00 C +HETATM 309 X014 DLP D 1 -2.415 0.421 1.450 1.00 0.00 H +HETATM 310 X015 DLP D 1 -2.581 -0.025 -0.143 1.00 0.00 H +HETATM 311 X016 DLP D 1 -0.479 0.077 0.354 1.00 0.00 C +HETATM 312 X017 DLP D 1 0.154 -0.032 1.256 1.00 0.00 H +HETATM 313 X018 DLP D 1 0.027 -0.627 -0.262 1.00 0.00 H +HETATM 314 X019 DLP D 1 -0.415 1.428 -0.256 1.00 0.00 C +HETATM 315 X020 DLP D 1 -0.841 2.165 0.491 1.00 0.00 H +HETATM 316 X021 DLP D 1 -1.008 1.483 -1.121 1.00 0.00 H +HETATM 317 X022 DLP D 1 1.005 2.017 -0.338 1.00 0.00 C +HETATM 318 X023 DLP D 1 1.494 2.232 0.680 1.00 0.00 H +HETATM 319 X024 DLP D 1 0.913 2.964 -0.824 1.00 0.00 H +HETATM 320 X025 DLP D 1 1.998 1.179 -1.191 1.00 0.00 C +HETATM 321 X026 DLP D 1 2.043 0.168 -0.680 1.00 0.00 H +HETATM 322 X027 DLP D 1 2.987 1.601 -1.180 1.00 0.00 H +HETATM 323 X028 DLP D 1 1.502 0.849 -2.647 1.00 0.00 C +HETATM 324 X029 DLP D 1 1.623 1.786 -3.220 1.00 0.00 H +HETATM 325 X030 DLP D 1 0.398 0.617 -2.676 1.00 0.00 H +HETATM 326 X031 DLP D 1 2.289 -0.264 -3.270 1.00 0.00 C +HETATM 327 X032 DLP D 1 2.043 -0.261 -4.285 1.00 0.00 H +HETATM 328 X033 DLP D 1 3.346 0.051 -3.275 1.00 0.00 H +HETATM 329 X034 DLP D 1 2.066 -1.668 -2.752 1.00 0.00 C +HETATM 330 X035 DLP D 1 2.723 -2.620 -3.136 1.00 0.00 O +HETATM 331 X036 DLP D 1 1.011 -1.767 -1.915 1.00 0.00 O +HETATM 332 X037 DLP D 1 0.867 -2.858 -0.977 1.00 0.00 C +HETATM 333 X038 DLP D 1 -0.177 -2.830 -0.574 1.00 0.00 H +HETATM 334 X039 DLP D 1 1.608 -2.716 -0.179 1.00 0.00 H +HETATM 335 X040 DLP D 1 1.020 -4.279 -1.616 1.00 0.00 C +HETATM 336 X041 DLP D 1 2.082 -4.417 -1.831 1.00 0.00 H +HETATM 337 X042 DLP D 1 0.152 -4.480 -2.909 1.00 0.00 C +HETATM 338 X043 DLP D 1 -0.329 -3.586 -3.332 1.00 0.00 H +HETATM 339 X044 DLP D 1 -0.660 -5.206 -2.720 1.00 0.00 H +HETATM 340 X045 DLP D 1 0.921 -5.036 -3.964 1.00 0.00 O +HETATM 341 X046 DLP D 1 1.501 -6.520 -3.900 1.00 0.00 P +HETATM 342 X047 DLP D 1 0.230 -7.432 -3.981 1.00 0.00 O +HETATM 343 X048 DLP D 1 -0.448 -7.574 -5.177 1.00 0.00 C +HETATM 344 X049 DLP D 1 -0.675 -8.653 -5.342 1.00 0.00 H +HETATM 345 X050 DLP D 1 0.122 -7.237 -6.026 1.00 0.00 H +HETATM 346 X051 DLP D 1 -1.705 -6.695 -5.262 1.00 0.00 C +HETATM 347 X052 DLP D 1 -2.173 -6.988 -6.166 1.00 0.00 H +HETATM 348 X053 DLP D 1 -1.375 -5.319 -5.359 1.00 0.00 O +HETATM 349 X054 DLP D 1 -0.647 -5.166 -4.688 1.00 0.00 H +HETATM 350 X055 DLP D 1 -2.788 -6.857 -4.150 1.00 0.00 C +HETATM 351 X056 DLP D 1 -3.573 -6.105 -4.349 1.00 0.00 H +HETATM 352 X057 DLP D 1 -3.180 -7.841 -4.243 1.00 0.00 H +HETATM 353 X058 DLP D 1 2.172 -6.703 -2.575 1.00 0.00 O +HETATM 354 X059 DLP D 1 2.325 -6.757 -5.095 1.00 0.00 O +HETATM 355 X060 DLP D 1 0.568 -5.240 -0.643 1.00 0.00 O +HETATM 356 X061 DLP D 1 -0.733 -5.383 -0.206 1.00 0.00 C +HETATM 357 X062 DLP D 1 -1.541 -4.478 -0.242 1.00 0.00 O +HETATM 358 X063 DLP D 1 -2.277 -6.724 -2.740 1.00 0.00 O +HETATM 359 X064 DLP D 1 -1.700 -7.541 -2.544 1.00 0.00 H +HETATM 360 X065 DLP D 1 2.016 -0.392 6.977 1.00 0.00 H +HETATM 361 X066 DLP D 1 1.145 -1.020 7.144 1.00 0.00 C +HETATM 362 X067 DLP D 1 0.513 -1.006 6.288 1.00 0.00 H +HETATM 363 X068 DLP D 1 0.624 -0.412 7.922 1.00 0.00 H +HETATM 364 X069 DLP D 1 1.550 -2.431 7.593 1.00 0.00 C +HETATM 365 X070 DLP D 1 0.595 -2.907 7.799 1.00 0.00 H +HETATM 366 X071 DLP D 1 2.171 -2.501 8.458 1.00 0.00 H +HETATM 367 X072 DLP D 1 2.268 -3.225 6.529 1.00 0.00 C +HETATM 368 X073 DLP D 1 3.109 -2.610 6.174 1.00 0.00 H +HETATM 369 X074 DLP D 1 1.642 -3.280 5.631 1.00 0.00 H +HETATM 370 X075 DLP D 1 2.610 -4.711 6.856 1.00 0.00 C +HETATM 371 X076 DLP D 1 3.142 -4.627 7.824 1.00 0.00 H +HETATM 372 X077 DLP D 1 3.350 -5.074 6.140 1.00 0.00 H +HETATM 373 X078 DLP D 1 1.460 -5.715 6.882 1.00 0.00 C +HETATM 374 X079 DLP D 1 0.614 -5.473 7.581 1.00 0.00 H +HETATM 375 X080 DLP D 1 1.772 -6.715 7.253 1.00 0.00 H +HETATM 376 X081 DLP D 1 0.885 -5.913 5.533 1.00 0.00 C +HETATM 377 X082 DLP D 1 0.803 -7.007 5.380 1.00 0.00 H +HETATM 378 X083 DLP D 1 1.451 -5.444 4.734 1.00 0.00 H +HETATM 379 X084 DLP D 1 -0.513 -5.285 5.426 1.00 0.00 C +HETATM 380 X085 DLP D 1 -0.468 -4.240 5.254 1.00 0.00 H +HETATM 381 X086 DLP D 1 -1.048 -5.490 6.341 1.00 0.00 H +HETATM 382 X087 DLP D 1 -1.327 -5.917 4.266 1.00 0.00 C +HETATM 383 X088 DLP D 1 -1.718 -6.919 4.486 1.00 0.00 H +HETATM 384 X089 DLP D 1 -2.139 -5.307 4.044 1.00 0.00 H +HETATM 385 X090 DLP D 1 -0.635 -6.012 2.935 1.00 0.00 C +HETATM 386 X091 DLP D 1 0.244 -6.688 3.029 1.00 0.00 H +HETATM 387 X092 DLP D 1 -0.261 -5.045 2.616 1.00 0.00 H +HETATM 388 X093 DLP D 1 -1.584 -6.539 1.890 1.00 0.00 C +HETATM 389 X094 DLP D 1 -2.159 -7.438 2.321 1.00 0.00 H +HETATM 390 X095 DLP D 1 -2.323 -5.801 1.832 1.00 0.00 H +HETATM 391 X096 DLP D 1 -0.969 -6.700 0.513 1.00 0.00 C +HETATM 392 X097 DLP D 1 0.021 -7.207 0.648 1.00 0.00 H +HETATM 393 X098 DLP D 1 -1.687 -7.228 -0.150 1.00 0.00 H +TER 394 DLP D 1 +HETATM 395 X000 DLP E 1 3.721 -0.937 -0.144 1.00 0.00 H +HETATM 396 X001 DLP E 1 4.644 -0.989 -0.656 1.00 0.00 C +HETATM 397 X002 DLP E 1 4.443 -0.896 -1.734 1.00 0.00 H +HETATM 398 X003 DLP E 1 4.949 -2.003 -0.309 1.00 0.00 H +HETATM 399 X004 DLP E 1 5.560 0.080 -0.164 1.00 0.00 C +HETATM 400 X005 DLP E 1 5.147 1.018 -0.582 1.00 0.00 H +HETATM 401 X006 DLP E 1 6.564 -0.040 -0.568 1.00 0.00 H +HETATM 402 X007 DLP E 1 5.522 0.289 1.356 1.00 0.00 C +HETATM 403 X008 DLP E 1 5.886 1.287 1.518 1.00 0.00 H +HETATM 404 X009 DLP E 1 4.547 0.498 1.664 1.00 0.00 H +HETATM 405 X010 DLP E 1 6.161 -0.808 2.231 1.00 0.00 C +HETATM 406 X011 DLP E 1 7.187 -0.971 1.974 1.00 0.00 H +HETATM 407 X012 DLP E 1 5.746 -1.759 1.957 1.00 0.00 H +HETATM 408 X013 DLP E 1 6.002 -0.651 3.712 1.00 0.00 C +HETATM 409 X014 DLP E 1 4.974 -0.460 3.983 1.00 0.00 H +HETATM 410 X015 DLP E 1 6.581 0.230 4.005 1.00 0.00 H +HETATM 411 X016 DLP E 1 6.602 -1.731 4.563 1.00 0.00 C +HETATM 412 X017 DLP E 1 7.698 -1.647 4.383 1.00 0.00 H +HETATM 413 X018 DLP E 1 6.387 -1.660 5.628 1.00 0.00 H +HETATM 414 X019 DLP E 1 6.204 -3.207 4.275 1.00 0.00 C +HETATM 415 X020 DLP E 1 5.255 -3.269 3.830 1.00 0.00 H +HETATM 416 X021 DLP E 1 6.037 -3.613 5.261 1.00 0.00 H +HETATM 417 X022 DLP E 1 7.265 -3.934 3.473 1.00 0.00 C +HETATM 418 X023 DLP E 1 8.225 -3.773 3.985 1.00 0.00 H +HETATM 419 X024 DLP E 1 7.401 -3.514 2.518 1.00 0.00 H +HETATM 420 X025 DLP E 1 7.072 -5.488 3.474 1.00 0.00 C +HETATM 421 X026 DLP E 1 6.006 -5.670 3.146 1.00 0.00 H +HETATM 422 X027 DLP E 1 7.166 -5.920 4.508 1.00 0.00 H +HETATM 423 X028 DLP E 1 7.837 -6.183 2.361 1.00 0.00 C +HETATM 424 X029 DLP E 1 7.471 -7.225 2.319 1.00 0.00 H +HETATM 425 X030 DLP E 1 8.891 -6.171 2.723 1.00 0.00 H +HETATM 426 X031 DLP E 1 7.828 -5.597 0.994 1.00 0.00 C +HETATM 427 X032 DLP E 1 8.429 -4.695 0.949 1.00 0.00 H +HETATM 428 X033 DLP E 1 8.261 -6.199 0.244 1.00 0.00 H +HETATM 429 X034 DLP E 1 6.419 -5.200 0.589 1.00 0.00 C +HETATM 430 X035 DLP E 1 5.864 -4.172 0.944 1.00 0.00 O +HETATM 431 X036 DLP E 1 5.827 -6.002 -0.313 1.00 0.00 O +HETATM 432 X037 DLP E 1 4.366 -5.811 -0.538 1.00 0.00 C +HETATM 433 X038 DLP E 1 4.218 -6.038 -1.610 1.00 0.00 H +HETATM 434 X039 DLP E 1 4.165 -4.745 -0.481 1.00 0.00 H +HETATM 435 X040 DLP E 1 3.520 -6.719 0.341 1.00 0.00 C +HETATM 436 X041 DLP E 1 2.467 -6.408 0.203 1.00 0.00 H +HETATM 437 X042 DLP E 1 3.862 -8.192 0.104 1.00 0.00 C +HETATM 438 X043 DLP E 1 4.728 -8.455 0.626 1.00 0.00 H +HETATM 439 X044 DLP E 1 3.997 -8.426 -1.000 1.00 0.00 H +HETATM 440 X045 DLP E 1 2.825 -9.051 0.588 1.00 0.00 O +HETATM 441 X046 DLP E 1 2.994 -10.636 0.303 1.00 0.00 P +HETATM 442 X047 DLP E 1 1.515 -11.194 0.363 1.00 0.00 O +HETATM 443 X048 DLP E 1 0.348 -10.519 -0.205 1.00 0.00 C +HETATM 444 X049 DLP E 1 0.285 -9.488 0.213 1.00 0.00 H +HETATM 445 X050 DLP E 1 -0.482 -11.149 0.033 1.00 0.00 H +HETATM 446 X051 DLP E 1 0.414 -10.453 -1.730 1.00 0.00 C +HETATM 447 X052 DLP E 1 0.646 -11.427 -2.180 1.00 0.00 H +HETATM 448 X053 DLP E 1 1.548 -9.569 -2.249 1.00 0.00 N +HETATM 449 X054 DLP E 1 2.471 -9.841 -1.954 1.00 0.00 H +HETATM 450 X055 DLP E 1 1.437 -9.430 -3.271 1.00 0.00 H +HETATM 451 X056 DLP E 1 1.428 -8.572 -1.860 1.00 0.00 H +HETATM 452 X057 DLP E 1 -0.948 -9.980 -2.148 1.00 0.00 C +HETATM 453 X058 DLP E 1 3.792 -11.140 1.478 1.00 0.00 O +HETATM 454 X059 DLP E 1 3.569 -10.752 -1.005 1.00 0.00 O +HETATM 455 X060 DLP E 1 3.905 -6.411 1.744 1.00 0.00 O +HETATM 456 X061 DLP E 1 3.558 -5.320 2.498 1.00 0.00 C +HETATM 457 X062 DLP E 1 3.742 -5.246 3.688 1.00 0.00 O +HETATM 458 X063 DLP E 1 -1.400 -10.570 -3.122 1.00 0.00 O +HETATM 459 X064 DLP E 1 -1.487 -9.074 -1.632 1.00 0.00 O +HETATM 460 X065 DLP E 1 -0.855 2.418 8.907 1.00 0.00 H +HETATM 461 X066 DLP E 1 -0.356 3.384 9.129 1.00 0.00 C +HETATM 462 X067 DLP E 1 0.530 3.175 9.749 1.00 0.00 H +HETATM 463 X068 DLP E 1 -1.004 3.957 9.832 1.00 0.00 H +HETATM 464 X069 DLP E 1 -0.012 4.059 7.821 1.00 0.00 C +HETATM 465 X070 DLP E 1 0.595 4.968 7.981 1.00 0.00 H +HETATM 466 X071 DLP E 1 -0.901 4.461 7.383 1.00 0.00 H +HETATM 467 X072 DLP E 1 0.747 3.249 6.813 1.00 0.00 C +HETATM 468 X073 DLP E 1 0.440 2.279 6.822 1.00 0.00 H +HETATM 469 X074 DLP E 1 1.761 3.154 7.223 1.00 0.00 H +HETATM 470 X075 DLP E 1 0.863 3.886 5.442 1.00 0.00 C +HETATM 471 X076 DLP E 1 1.465 4.822 5.628 1.00 0.00 H +HETATM 472 X077 DLP E 1 -0.084 4.156 5.025 1.00 0.00 H +HETATM 473 X078 DLP E 1 1.725 3.133 4.423 1.00 0.00 C +HETATM 474 X079 DLP E 1 2.766 3.044 4.799 1.00 0.00 H +HETATM 475 X080 DLP E 1 1.790 3.777 3.605 1.00 0.00 H +HETATM 476 X081 DLP E 1 1.110 1.761 3.969 1.00 0.00 C +HETATM 477 X082 DLP E 1 0.126 1.920 3.473 1.00 0.00 H +HETATM 478 X083 DLP E 1 0.860 1.178 4.872 1.00 0.00 H +HETATM 479 X084 DLP E 1 2.147 0.868 3.303 1.00 0.00 C +HETATM 480 X085 DLP E 1 3.183 0.988 3.561 1.00 0.00 H +HETATM 481 X086 DLP E 1 2.009 1.119 2.248 1.00 0.00 H +HETATM 482 X087 DLP E 1 1.899 -0.633 3.616 1.00 0.00 C +HETATM 483 X088 DLP E 1 2.516 -0.869 4.483 1.00 0.00 H +HETATM 484 X089 DLP E 1 0.906 -0.829 3.915 1.00 0.00 H +HETATM 485 X090 DLP E 1 2.442 -1.541 2.506 1.00 0.00 C +HETATM 486 X091 DLP E 1 3.537 -1.310 2.304 1.00 0.00 H +HETATM 487 X092 DLP E 1 1.919 -1.337 1.550 1.00 0.00 H +HETATM 488 X093 DLP E 1 2.393 -3.072 2.921 1.00 0.00 C +HETATM 489 X094 DLP E 1 3.098 -3.109 3.752 1.00 0.00 H +HETATM 490 X095 DLP E 1 1.372 -3.293 3.266 1.00 0.00 H +HETATM 491 X096 DLP E 1 2.794 -4.185 1.827 1.00 0.00 C +HETATM 492 X097 DLP E 1 1.863 -4.590 1.343 1.00 0.00 H +HETATM 493 X098 DLP E 1 3.419 -3.614 1.079 1.00 0.00 H +TER 494 DLP E 1 +HETATM 495 X000 DMP F 1 7.678 3.835 -2.811 1.00 0.00 H +HETATM 496 X001 DMP F 1 8.173 4.206 -1.880 1.00 0.00 C +HETATM 497 X002 DMP F 1 7.430 4.921 -1.455 1.00 0.00 H +HETATM 498 X003 DMP F 1 9.003 4.892 -2.176 1.00 0.00 H +HETATM 499 X004 DMP F 1 8.573 3.230 -0.827 1.00 0.00 C +HETATM 500 X005 DMP F 1 9.496 2.737 -1.056 1.00 0.00 H +HETATM 501 X006 DMP F 1 7.779 2.461 -0.814 1.00 0.00 H +HETATM 502 X007 DMP F 1 8.581 3.927 0.537 1.00 0.00 C +HETATM 503 X008 DMP F 1 7.578 4.066 0.853 1.00 0.00 H +HETATM 504 X009 DMP F 1 9.035 4.945 0.439 1.00 0.00 H +HETATM 505 X010 DMP F 1 9.372 3.167 1.622 1.00 0.00 C +HETATM 506 X011 DMP F 1 9.811 3.807 2.402 1.00 0.00 H +HETATM 507 X012 DMP F 1 10.285 2.739 1.139 1.00 0.00 H +HETATM 508 X013 DMP F 1 8.624 1.884 2.076 1.00 0.00 C +HETATM 509 X014 DMP F 1 8.313 1.394 1.161 1.00 0.00 H +HETATM 510 X015 DMP F 1 7.695 2.198 2.542 1.00 0.00 H +HETATM 511 X016 DMP F 1 9.339 0.948 3.005 1.00 0.00 C +HETATM 512 X017 DMP F 1 8.643 0.168 3.298 1.00 0.00 H +HETATM 513 X018 DMP F 1 9.596 1.503 3.857 1.00 0.00 H +HETATM 514 X019 DMP F 1 10.712 0.457 2.503 1.00 0.00 C +HETATM 515 X020 DMP F 1 11.092 -0.353 3.162 1.00 0.00 H +HETATM 516 X021 DMP F 1 11.391 1.324 2.633 1.00 0.00 H +HETATM 517 X022 DMP F 1 10.751 -0.147 1.121 1.00 0.00 C +HETATM 518 X023 DMP F 1 11.814 -0.454 0.906 1.00 0.00 H +HETATM 519 X024 DMP F 1 10.602 0.597 0.416 1.00 0.00 H +HETATM 520 X025 DMP F 1 9.772 -1.229 0.671 1.00 0.00 C +HETATM 521 X026 DMP F 1 8.937 -1.237 1.384 1.00 0.00 H +HETATM 522 X027 DMP F 1 10.237 -2.186 0.816 1.00 0.00 H +HETATM 523 X028 DMP F 1 9.212 -1.072 -0.764 1.00 0.00 C +HETATM 524 X029 DMP F 1 9.963 -1.131 -1.579 1.00 0.00 H +HETATM 525 X030 DMP F 1 8.704 -0.099 -0.816 1.00 0.00 H +HETATM 526 X031 DMP F 1 8.194 -2.246 -0.989 1.00 0.00 C +HETATM 527 X032 DMP F 1 7.439 -2.265 -0.247 1.00 0.00 H +HETATM 528 X033 DMP F 1 8.753 -3.169 -0.862 1.00 0.00 H +HETATM 529 X034 DMP F 1 7.558 -2.218 -2.377 1.00 0.00 C +HETATM 530 X035 DMP F 1 8.363 -2.270 -3.136 1.00 0.00 H +HETATM 531 X036 DMP F 1 7.192 -1.184 -2.470 1.00 0.00 H +HETATM 532 X037 DMP F 1 6.417 -3.144 -2.557 1.00 0.00 C +HETATM 533 X038 DMP F 1 6.893 -4.083 -2.376 1.00 0.00 H +HETATM 534 X039 DMP F 1 5.663 -2.964 -1.856 1.00 0.00 H +HETATM 535 X040 DMP F 1 5.844 -2.959 -3.926 1.00 0.00 C +HETATM 536 X041 DMP F 1 5.709 -3.869 -4.731 1.00 0.00 O +HETATM 537 X042 DMP F 1 5.615 -1.674 -4.226 1.00 0.00 O +HETATM 538 X043 DMP F 1 5.076 -1.479 -5.581 1.00 0.00 C +HETATM 539 X044 DMP F 1 4.047 -1.649 -5.578 1.00 0.00 H +HETATM 540 X045 DMP F 1 5.585 -2.137 -6.277 1.00 0.00 H +HETATM 541 X046 DMP F 1 5.317 -0.111 -6.196 1.00 0.00 C +HETATM 542 X047 DMP F 1 6.374 0.110 -6.107 1.00 0.00 H +HETATM 543 X048 DMP F 1 4.971 -0.041 -7.684 1.00 0.00 C +HETATM 544 X049 DMP F 1 5.902 0.185 -8.149 1.00 0.00 H +HETATM 545 X050 DMP F 1 4.214 0.732 -7.873 1.00 0.00 H +HETATM 546 X051 DMP F 1 4.485 -1.229 -8.230 1.00 0.00 O +HETATM 547 X052 DMP F 1 4.215 -1.342 -9.810 1.00 0.00 P +HETATM 548 X053 DMP F 1 2.948 -0.522 -9.917 1.00 0.00 O +HETATM 549 X054 DMP F 1 2.423 -1.332 -9.842 1.00 0.00 H +HETATM 550 X055 DMP F 1 5.310 -0.709 -10.596 1.00 0.00 O +HETATM 551 X056 DMP F 1 3.690 -2.659 -10.103 1.00 0.00 O +HETATM 552 X057 DMP F 1 4.514 0.843 -5.414 1.00 0.00 O +HETATM 553 X058 DMP F 1 5.137 1.953 -5.010 1.00 0.00 C +HETATM 554 X059 DMP F 1 6.358 2.159 -5.110 1.00 0.00 O +HETATM 555 X060 DMP F 1 4.153 -1.259 7.626 1.00 0.00 H +HETATM 556 X061 DMP F 1 4.737 -0.375 7.991 1.00 0.00 C +HETATM 557 X062 DMP F 1 5.813 -0.687 8.177 1.00 0.00 H +HETATM 558 X063 DMP F 1 4.331 -0.131 9.004 1.00 0.00 H +HETATM 559 X064 DMP F 1 4.511 0.709 6.925 1.00 0.00 C +HETATM 560 X065 DMP F 1 3.577 1.222 7.268 1.00 0.00 H +HETATM 561 X066 DMP F 1 4.385 0.333 5.867 1.00 0.00 H +HETATM 562 X067 DMP F 1 5.688 1.756 6.867 1.00 0.00 C +HETATM 563 X068 DMP F 1 6.627 1.325 6.429 1.00 0.00 H +HETATM 564 X069 DMP F 1 5.976 1.937 7.896 1.00 0.00 H +HETATM 565 X070 DMP F 1 5.380 3.112 6.124 1.00 0.00 C +HETATM 566 X071 DMP F 1 6.125 3.862 6.439 1.00 0.00 H +HETATM 567 X072 DMP F 1 4.339 3.466 6.373 1.00 0.00 H +HETATM 568 X073 DMP F 1 5.377 3.011 4.565 1.00 0.00 C +HETATM 569 X074 DMP F 1 4.719 2.190 4.235 1.00 0.00 H +HETATM 570 X075 DMP F 1 6.403 2.772 4.272 1.00 0.00 H +HETATM 571 X076 DMP F 1 5.007 4.328 3.887 1.00 0.00 C +HETATM 572 X077 DMP F 1 5.869 4.997 3.934 1.00 0.00 H +HETATM 573 X078 DMP F 1 4.254 4.908 4.374 1.00 0.00 H +HETATM 574 X079 DMP F 1 4.544 4.068 2.448 1.00 0.00 C +HETATM 575 X080 DMP F 1 3.833 3.216 2.451 1.00 0.00 H +HETATM 576 X081 DMP F 1 5.371 3.703 1.819 1.00 0.00 H +HETATM 577 X082 DMP F 1 3.932 5.242 1.687 1.00 0.00 C +HETATM 578 X083 DMP F 1 4.659 6.013 1.530 1.00 0.00 H +HETATM 579 X084 DMP F 1 3.229 5.769 2.409 1.00 0.00 H +HETATM 580 X085 DMP F 1 3.268 4.933 0.380 1.00 0.00 C +HETATM 581 X086 DMP F 1 2.823 5.800 -0.077 1.00 0.00 H +HETATM 582 X087 DMP F 1 2.372 4.319 0.598 1.00 0.00 H +HETATM 583 X088 DMP F 1 4.267 4.244 -0.603 1.00 0.00 C +HETATM 584 X089 DMP F 1 5.141 4.892 -0.564 1.00 0.00 H +HETATM 585 X090 DMP F 1 4.501 3.244 -0.197 1.00 0.00 H +HETATM 586 X091 DMP F 1 3.752 4.046 -2.061 1.00 0.00 C +HETATM 587 X092 DMP F 1 3.700 4.979 -2.640 1.00 0.00 H +HETATM 588 X093 DMP F 1 2.682 3.733 -2.006 1.00 0.00 H +HETATM 589 X094 DMP F 1 4.681 3.099 -2.854 1.00 0.00 C +HETATM 590 X095 DMP F 1 5.629 3.644 -2.899 1.00 0.00 H +HETATM 591 X096 DMP F 1 4.840 2.126 -2.368 1.00 0.00 H +HETATM 592 X097 DMP F 1 4.226 2.886 -4.308 1.00 0.00 C +HETATM 593 X098 DMP F 1 3.174 2.508 -4.308 1.00 0.00 H +HETATM 594 X099 DMP F 1 4.200 3.809 -4.921 1.00 0.00 H +TER 595 DMP F 1 +ENDMDL +MODEL 3 +HETATM 1 X000 DLP A 1 -5.478 -5.863 7.558 1.00 0.00 H +HETATM 2 X001 DLP A 1 -5.734 -4.989 6.945 1.00 0.00 C +HETATM 3 X002 DLP A 1 -5.457 -4.075 7.545 1.00 0.00 H +HETATM 4 X003 DLP A 1 -6.799 -5.022 6.777 1.00 0.00 H +HETATM 5 X004 DLP A 1 -4.938 -5.083 5.592 1.00 0.00 C +HETATM 6 X005 DLP A 1 -5.066 -6.096 5.213 1.00 0.00 H +HETATM 7 X006 DLP A 1 -3.848 -5.030 5.859 1.00 0.00 H +HETATM 8 X007 DLP A 1 -5.251 -3.890 4.668 1.00 0.00 C +HETATM 9 X008 DLP A 1 -4.830 -3.034 5.211 1.00 0.00 H +HETATM 10 X009 DLP A 1 -6.318 -3.630 4.754 1.00 0.00 H +HETATM 11 X010 DLP A 1 -4.650 -3.898 3.236 1.00 0.00 C +HETATM 12 X011 DLP A 1 -3.555 -4.039 3.203 1.00 0.00 H +HETATM 13 X012 DLP A 1 -4.759 -2.933 2.798 1.00 0.00 H +HETATM 14 X013 DLP A 1 -5.376 -4.827 2.234 1.00 0.00 C +HETATM 15 X014 DLP A 1 -6.417 -4.747 2.316 1.00 0.00 H +HETATM 16 X015 DLP A 1 -5.219 -5.917 2.350 1.00 0.00 H +HETATM 17 X016 DLP A 1 -5.169 -4.347 0.827 1.00 0.00 C +HETATM 18 X017 DLP A 1 -4.156 -4.391 0.647 1.00 0.00 H +HETATM 19 X018 DLP A 1 -5.533 -3.297 0.731 1.00 0.00 H +HETATM 20 X019 DLP A 1 -5.815 -5.261 -0.286 1.00 0.00 C +HETATM 21 X020 DLP A 1 -5.317 -6.212 -0.097 1.00 0.00 H +HETATM 22 X021 DLP A 1 -5.373 -4.995 -1.227 1.00 0.00 H +HETATM 23 X022 DLP A 1 -7.271 -5.476 -0.369 1.00 0.00 C +HETATM 24 X023 DLP A 1 -7.652 -5.590 0.557 1.00 0.00 H +HETATM 25 X024 DLP A 1 -7.462 -6.413 -0.957 1.00 0.00 H +HETATM 26 X025 DLP A 1 -7.950 -4.359 -1.100 1.00 0.00 C +HETATM 27 X026 DLP A 1 -9.015 -4.565 -1.089 1.00 0.00 H +HETATM 28 X027 DLP A 1 -7.785 -4.295 -2.190 1.00 0.00 H +HETATM 29 X028 DLP A 1 -7.919 -2.913 -0.676 1.00 0.00 C +HETATM 30 X029 DLP A 1 -8.754 -2.457 -1.272 1.00 0.00 H +HETATM 31 X030 DLP A 1 -6.949 -2.462 -0.922 1.00 0.00 H +HETATM 32 X031 DLP A 1 -8.259 -2.673 0.798 1.00 0.00 C +HETATM 33 X032 DLP A 1 -7.918 -1.698 1.029 1.00 0.00 H +HETATM 34 X033 DLP A 1 -7.706 -3.403 1.402 1.00 0.00 H +HETATM 35 X034 DLP A 1 -9.720 -2.846 1.103 1.00 0.00 C +HETATM 36 X035 DLP A 1 -10.108 -3.955 1.335 1.00 0.00 O +HETATM 37 X036 DLP A 1 -10.594 -1.874 1.024 1.00 0.00 O +HETATM 38 X037 DLP A 1 -10.227 -0.489 0.926 1.00 0.00 C +HETATM 39 X038 DLP A 1 -11.007 0.054 0.419 1.00 0.00 H +HETATM 40 X039 DLP A 1 -9.308 -0.376 0.370 1.00 0.00 H +HETATM 41 X040 DLP A 1 -10.013 0.196 2.288 1.00 0.00 C +HETATM 42 X041 DLP A 1 -10.994 0.316 2.665 1.00 0.00 H +HETATM 43 X042 DLP A 1 -9.252 1.570 2.039 1.00 0.00 C +HETATM 44 X043 DLP A 1 -9.407 1.799 1.010 1.00 0.00 H +HETATM 45 X044 DLP A 1 -8.188 1.526 2.233 1.00 0.00 H +HETATM 46 X045 DLP A 1 -9.860 2.684 2.683 1.00 0.00 O +HETATM 47 X046 DLP A 1 -9.075 4.055 2.647 1.00 0.00 P +HETATM 48 X047 DLP A 1 -9.206 4.570 1.253 1.00 0.00 O +HETATM 49 X048 DLP A 1 -8.358 5.012 1.366 1.00 0.00 H +HETATM 50 X049 DLP A 1 -7.622 3.817 2.621 1.00 0.00 O +HETATM 51 X050 DLP A 1 -9.567 5.023 3.651 1.00 0.00 O +HETATM 52 X051 DLP A 1 -9.337 -0.785 3.146 1.00 0.00 O +HETATM 53 X052 DLP A 1 -9.325 -0.668 4.485 1.00 0.00 C +HETATM 54 X053 DLP A 1 -9.221 -1.627 5.182 1.00 0.00 O +HETATM 55 X054 DLP A 1 -2.626 -2.337 8.490 1.00 0.00 H +HETATM 56 X055 DLP A 1 -2.953 -2.164 7.435 1.00 0.00 C +HETATM 57 X056 DLP A 1 -3.554 -3.063 7.083 1.00 0.00 H +HETATM 58 X057 DLP A 1 -1.991 -2.318 7.040 1.00 0.00 H +HETATM 59 X058 DLP A 1 -3.527 -0.816 7.074 1.00 0.00 C +HETATM 60 X059 DLP A 1 -4.576 -0.887 7.309 1.00 0.00 H +HETATM 61 X060 DLP A 1 -3.618 -0.728 5.948 1.00 0.00 H +HETATM 62 X061 DLP A 1 -2.900 0.331 7.831 1.00 0.00 C +HETATM 63 X062 DLP A 1 -1.835 0.251 7.575 1.00 0.00 H +HETATM 64 X063 DLP A 1 -3.070 0.081 8.904 1.00 0.00 H +HETATM 65 X064 DLP A 1 -3.473 1.703 7.491 1.00 0.00 C +HETATM 66 X065 DLP A 1 -3.017 2.535 8.075 1.00 0.00 H +HETATM 67 X066 DLP A 1 -4.466 1.614 7.889 1.00 0.00 H +HETATM 68 X067 DLP A 1 -3.467 2.133 5.984 1.00 0.00 C +HETATM 69 X068 DLP A 1 -3.993 1.381 5.430 1.00 0.00 H +HETATM 70 X069 DLP A 1 -2.463 2.168 5.615 1.00 0.00 H +HETATM 71 X070 DLP A 1 -4.193 3.443 5.720 1.00 0.00 C +HETATM 72 X071 DLP A 1 -3.907 3.946 4.833 1.00 0.00 H +HETATM 73 X072 DLP A 1 -4.065 4.085 6.553 1.00 0.00 H +HETATM 74 X073 DLP A 1 -5.738 3.386 5.492 1.00 0.00 C +HETATM 75 X074 DLP A 1 -5.879 2.594 4.729 1.00 0.00 H +HETATM 76 X075 DLP A 1 -6.015 4.319 5.060 1.00 0.00 H +HETATM 77 X076 DLP A 1 -6.628 3.115 6.726 1.00 0.00 C +HETATM 78 X077 DLP A 1 -6.185 2.392 7.418 1.00 0.00 H +HETATM 79 X078 DLP A 1 -6.692 3.985 7.366 1.00 0.00 H +HETATM 80 X079 DLP A 1 -7.975 2.513 6.301 1.00 0.00 C +HETATM 81 X080 DLP A 1 -8.563 3.276 5.807 1.00 0.00 H +HETATM 82 X081 DLP A 1 -8.527 2.381 7.257 1.00 0.00 H +HETATM 83 X082 DLP A 1 -8.064 1.244 5.446 1.00 0.00 C +HETATM 84 X083 DLP A 1 -7.469 1.488 4.608 1.00 0.00 H +HETATM 85 X084 DLP A 1 -7.455 0.516 5.993 1.00 0.00 H +HETATM 86 X085 DLP A 1 -9.472 0.691 5.123 1.00 0.00 C +HETATM 87 X086 DLP A 1 -10.038 0.434 6.025 1.00 0.00 H +HETATM 88 X087 DLP A 1 -10.149 1.388 4.628 1.00 0.00 H +TER 89 DLP A 1 +HETATM 90 X000 DLP B 1 -4.378 7.282 0.610 1.00 0.00 H +HETATM 91 X001 DLP B 1 -5.106 6.914 1.330 1.00 0.00 C +HETATM 92 X002 DLP B 1 -5.056 7.555 2.259 1.00 0.00 H +HETATM 93 X003 DLP B 1 -4.821 5.899 1.676 1.00 0.00 H +HETATM 94 X004 DLP B 1 -6.405 6.824 0.518 1.00 0.00 C +HETATM 95 X005 DLP B 1 -6.514 7.832 0.155 1.00 0.00 H +HETATM 96 X006 DLP B 1 -7.207 6.729 1.264 1.00 0.00 H +HETATM 97 X007 DLP B 1 -6.377 5.752 -0.591 1.00 0.00 C +HETATM 98 X008 DLP B 1 -7.440 5.496 -0.774 1.00 0.00 H +HETATM 99 X009 DLP B 1 -5.909 4.876 -0.154 1.00 0.00 H +HETATM 100 X010 DLP B 1 -5.574 6.162 -1.780 1.00 0.00 C +HETATM 101 X011 DLP B 1 -4.859 6.955 -1.682 1.00 0.00 H +HETATM 102 X012 DLP B 1 -6.310 6.406 -2.547 1.00 0.00 H +HETATM 103 X013 DLP B 1 -4.755 4.993 -2.246 1.00 0.00 C +HETATM 104 X014 DLP B 1 -5.163 4.125 -1.717 1.00 0.00 H +HETATM 105 X015 DLP B 1 -4.915 4.812 -3.294 1.00 0.00 H +HETATM 106 X016 DLP B 1 -3.283 5.228 -1.865 1.00 0.00 C +HETATM 107 X017 DLP B 1 -3.290 5.489 -0.789 1.00 0.00 H +HETATM 108 X018 DLP B 1 -2.768 6.032 -2.413 1.00 0.00 H +HETATM 109 X019 DLP B 1 -2.470 3.940 -1.816 1.00 0.00 C +HETATM 110 X020 DLP B 1 -2.973 3.266 -1.144 1.00 0.00 H +HETATM 111 X021 DLP B 1 -1.564 4.144 -1.313 1.00 0.00 H +HETATM 112 X022 DLP B 1 -2.276 3.231 -3.092 1.00 0.00 C +HETATM 113 X023 DLP B 1 -1.225 2.889 -3.241 1.00 0.00 H +HETATM 114 X024 DLP B 1 -2.508 4.009 -3.835 1.00 0.00 H +HETATM 115 X025 DLP B 1 -3.156 1.978 -3.188 1.00 0.00 C +HETATM 116 X026 DLP B 1 -4.181 2.188 -3.156 1.00 0.00 H +HETATM 117 X027 DLP B 1 -2.976 1.261 -2.376 1.00 0.00 H +HETATM 118 X028 DLP B 1 -2.898 1.274 -4.553 1.00 0.00 C +HETATM 119 X029 DLP B 1 -3.504 0.368 -4.562 1.00 0.00 H +HETATM 120 X030 DLP B 1 -1.880 0.911 -4.674 1.00 0.00 H +HETATM 121 X031 DLP B 1 -3.159 2.148 -5.716 1.00 0.00 C +HETATM 122 X032 DLP B 1 -3.925 2.935 -5.443 1.00 0.00 H +HETATM 123 X033 DLP B 1 -2.255 2.717 -5.939 1.00 0.00 H +HETATM 124 X034 DLP B 1 -3.785 1.458 -6.877 1.00 0.00 C +HETATM 125 X035 DLP B 1 -4.295 2.206 -7.720 1.00 0.00 O +HETATM 126 X036 DLP B 1 -3.709 0.128 -6.931 1.00 0.00 O +HETATM 127 X037 DLP B 1 -4.704 -0.616 -7.584 1.00 0.00 C +HETATM 128 X038 DLP B 1 -4.228 -1.521 -7.693 1.00 0.00 H +HETATM 129 X039 DLP B 1 -4.911 -0.206 -8.619 1.00 0.00 H +HETATM 130 X040 DLP B 1 -6.007 -0.656 -6.682 1.00 0.00 C +HETATM 131 X041 DLP B 1 -5.759 -0.772 -5.599 1.00 0.00 H +HETATM 132 X042 DLP B 1 -6.916 -1.823 -7.019 1.00 0.00 C +HETATM 133 X043 DLP B 1 -6.415 -2.833 -6.984 1.00 0.00 H +HETATM 134 X044 DLP B 1 -7.252 -1.726 -8.041 1.00 0.00 H +HETATM 135 X045 DLP B 1 -8.017 -1.808 -6.229 1.00 0.00 O +HETATM 136 X046 DLP B 1 -8.082 -2.709 -4.923 1.00 0.00 P +HETATM 137 X047 DLP B 1 -6.929 -2.060 -4.002 1.00 0.00 O +HETATM 138 X048 DLP B 1 -5.748 -2.808 -3.910 1.00 0.00 C +HETATM 139 X049 DLP B 1 -5.413 -3.106 -4.889 1.00 0.00 H +HETATM 140 X050 DLP B 1 -5.849 -3.721 -3.333 1.00 0.00 H +HETATM 141 X051 DLP B 1 -4.644 -1.929 -3.309 1.00 0.00 C +HETATM 142 X052 DLP B 1 -4.952 -1.567 -2.318 1.00 0.00 H +HETATM 143 X053 DLP B 1 -4.595 -0.979 -3.873 1.00 0.00 H +HETATM 144 X054 DLP B 1 -3.246 -2.430 -3.241 1.00 0.00 N +HETATM 145 X055 DLP B 1 -2.755 -2.656 -4.608 1.00 0.00 C +HETATM 146 X056 DLP B 1 -2.475 -1.708 -5.050 1.00 0.00 H +HETATM 147 X057 DLP B 1 -3.482 -3.252 -5.131 1.00 0.00 H +HETATM 148 X058 DLP B 1 -1.862 -3.249 -4.596 1.00 0.00 H +HETATM 149 X059 DLP B 1 -2.370 -1.548 -2.543 1.00 0.00 C +HETATM 150 X060 DLP B 1 -2.509 -1.529 -1.418 1.00 0.00 H +HETATM 151 X061 DLP B 1 -2.309 -0.571 -3.025 1.00 0.00 H +HETATM 152 X062 DLP B 1 -1.390 -2.047 -2.663 1.00 0.00 H +HETATM 153 X063 DLP B 1 -3.224 -3.735 -2.533 1.00 0.00 C +HETATM 154 X064 DLP B 1 -3.486 -3.565 -1.467 1.00 0.00 H +HETATM 155 X065 DLP B 1 -2.169 -4.092 -2.537 1.00 0.00 H +HETATM 156 X066 DLP B 1 -3.875 -4.455 -2.986 1.00 0.00 H +HETATM 157 X067 DLP B 1 -7.719 -4.087 -5.289 1.00 0.00 O +HETATM 158 X068 DLP B 1 -9.366 -2.402 -4.174 1.00 0.00 O +HETATM 159 X069 DLP B 1 -6.731 0.585 -6.878 1.00 0.00 O +HETATM 160 X070 DLP B 1 -6.824 1.479 -5.842 1.00 0.00 C +HETATM 161 X071 DLP B 1 -6.026 1.480 -4.931 1.00 0.00 O +HETATM 162 X072 DLP B 1 -6.122 -1.345 4.574 1.00 0.00 H +HETATM 163 X073 DLP B 1 -5.551 -0.654 3.963 1.00 0.00 C +HETATM 164 X074 DLP B 1 -4.557 -1.034 3.920 1.00 0.00 H +HETATM 165 X075 DLP B 1 -5.464 0.284 4.496 1.00 0.00 H +HETATM 166 X076 DLP B 1 -6.001 -0.400 2.520 1.00 0.00 C +HETATM 167 X077 DLP B 1 -7.107 -0.416 2.545 1.00 0.00 H +HETATM 168 X078 DLP B 1 -5.745 -1.170 1.746 1.00 0.00 H +HETATM 169 X079 DLP B 1 -5.347 0.884 1.911 1.00 0.00 C +HETATM 170 X080 DLP B 1 -4.383 0.935 2.312 1.00 0.00 H +HETATM 171 X081 DLP B 1 -5.889 1.797 2.192 1.00 0.00 H +HETATM 172 X082 DLP B 1 -5.253 0.784 0.481 1.00 0.00 C +HETATM 173 X083 DLP B 1 -4.836 -0.161 0.231 1.00 0.00 H +HETATM 174 X084 DLP B 1 -4.568 1.565 0.052 1.00 0.00 H +HETATM 175 X085 DLP B 1 -6.586 1.001 -0.256 1.00 0.00 C +HETATM 176 X086 DLP B 1 -6.766 2.046 -0.152 1.00 0.00 H +HETATM 177 X087 DLP B 1 -7.494 0.465 0.179 1.00 0.00 H +HETATM 178 X088 DLP B 1 -6.598 0.659 -1.756 1.00 0.00 C +HETATM 179 X089 DLP B 1 -5.676 1.038 -2.252 1.00 0.00 H +HETATM 180 X090 DLP B 1 -6.451 -0.397 -1.807 1.00 0.00 H +HETATM 181 X091 DLP B 1 -7.897 1.142 -2.521 1.00 0.00 C +HETATM 182 X092 DLP B 1 -8.741 1.169 -1.841 1.00 0.00 H +HETATM 183 X093 DLP B 1 -8.126 0.503 -3.420 1.00 0.00 H +HETATM 184 X094 DLP B 1 -7.846 2.595 -2.839 1.00 0.00 C +HETATM 185 X095 DLP B 1 -7.830 3.124 -1.915 1.00 0.00 H +HETATM 186 X096 DLP B 1 -6.884 2.962 -3.185 1.00 0.00 H +HETATM 187 X097 DLP B 1 -8.931 3.097 -3.708 1.00 0.00 C +HETATM 188 X098 DLP B 1 -8.752 4.165 -3.945 1.00 0.00 H +HETATM 189 X099 DLP B 1 -9.874 3.015 -3.245 1.00 0.00 H +HETATM 190 X100 DLP B 1 -9.086 2.415 -5.093 1.00 0.00 C +HETATM 191 X101 DLP B 1 -9.313 1.373 -4.853 1.00 0.00 H +HETATM 192 X102 DLP B 1 -9.966 2.842 -5.612 1.00 0.00 H +HETATM 193 X103 DLP B 1 -7.893 2.561 -6.001 1.00 0.00 C +HETATM 194 X104 DLP B 1 -7.294 3.482 -5.847 1.00 0.00 H +HETATM 195 X105 DLP B 1 -8.131 2.558 -7.058 1.00 0.00 H +TER 196 DLP B 1 +HETATM 197 X000 DLP C 1 3.755 11.141 -0.584 1.00 0.00 H +HETATM 198 X001 DLP C 1 3.291 10.545 0.182 1.00 0.00 C +HETATM 199 X002 DLP C 1 2.303 10.285 -0.167 1.00 0.00 H +HETATM 200 X003 DLP C 1 3.214 11.010 1.161 1.00 0.00 H +HETATM 201 X004 DLP C 1 4.189 9.298 0.527 1.00 0.00 C +HETATM 202 X005 DLP C 1 3.722 8.580 1.245 1.00 0.00 H +HETATM 203 X006 DLP C 1 5.077 9.659 1.087 1.00 0.00 H +HETATM 204 X007 DLP C 1 4.771 8.444 -0.640 1.00 0.00 C +HETATM 205 X008 DLP C 1 3.985 7.845 -1.004 1.00 0.00 H +HETATM 206 X009 DLP C 1 5.488 7.851 -0.106 1.00 0.00 H +HETATM 207 X010 DLP C 1 5.463 9.161 -1.799 1.00 0.00 C +HETATM 208 X011 DLP C 1 6.424 9.729 -1.553 1.00 0.00 H +HETATM 209 X012 DLP C 1 4.754 9.894 -2.194 1.00 0.00 H +HETATM 210 X013 DLP C 1 5.767 8.172 -2.972 1.00 0.00 C +HETATM 211 X014 DLP C 1 6.201 7.240 -2.626 1.00 0.00 H +HETATM 212 X015 DLP C 1 6.534 8.555 -3.660 1.00 0.00 H +HETATM 213 X016 DLP C 1 4.548 7.844 -3.794 1.00 0.00 C +HETATM 214 X017 DLP C 1 4.046 8.716 -4.220 1.00 0.00 H +HETATM 215 X018 DLP C 1 3.731 7.462 -3.244 1.00 0.00 H +HETATM 216 X019 DLP C 1 4.961 6.906 -4.938 1.00 0.00 C +HETATM 217 X020 DLP C 1 5.580 6.038 -4.593 1.00 0.00 H +HETATM 218 X021 DLP C 1 5.650 7.504 -5.610 1.00 0.00 H +HETATM 219 X022 DLP C 1 3.748 6.190 -5.630 1.00 0.00 C +HETATM 220 X023 DLP C 1 2.921 6.952 -5.796 1.00 0.00 H +HETATM 221 X024 DLP C 1 3.323 5.575 -4.879 1.00 0.00 H +HETATM 222 X025 DLP C 1 4.032 5.402 -6.902 1.00 0.00 C +HETATM 223 X026 DLP C 1 3.609 4.394 -6.777 1.00 0.00 H +HETATM 224 X027 DLP C 1 5.099 5.182 -6.911 1.00 0.00 H +HETATM 225 X028 DLP C 1 3.498 6.101 -8.161 1.00 0.00 C +HETATM 226 X029 DLP C 1 4.286 6.842 -8.444 1.00 0.00 H +HETATM 227 X030 DLP C 1 2.589 6.650 -7.870 1.00 0.00 H +HETATM 228 X031 DLP C 1 3.126 5.175 -9.319 1.00 0.00 C +HETATM 229 X032 DLP C 1 2.927 5.701 -10.284 1.00 0.00 H +HETATM 230 X033 DLP C 1 4.028 4.577 -9.398 1.00 0.00 H +HETATM 231 X034 DLP C 1 1.847 4.383 -8.987 1.00 0.00 C +HETATM 232 X035 DLP C 1 0.767 4.904 -8.844 1.00 0.00 O +HETATM 233 X036 DLP C 1 2.018 3.035 -8.926 1.00 0.00 O +HETATM 234 X037 DLP C 1 0.978 2.078 -8.381 1.00 0.00 C +HETATM 235 X038 DLP C 1 1.104 0.981 -8.684 1.00 0.00 H +HETATM 236 X039 DLP C 1 0.033 2.453 -8.782 1.00 0.00 H +HETATM 237 X040 DLP C 1 1.035 2.235 -6.844 1.00 0.00 C +HETATM 238 X041 DLP C 1 2.024 2.209 -6.464 1.00 0.00 H +HETATM 239 X042 DLP C 1 0.228 1.080 -6.258 1.00 0.00 C +HETATM 240 X043 DLP C 1 -0.747 1.259 -6.623 1.00 0.00 H +HETATM 241 X044 DLP C 1 0.188 1.015 -5.217 1.00 0.00 H +HETATM 242 X045 DLP C 1 0.580 -0.235 -6.760 1.00 0.00 O +HETATM 243 X046 DLP C 1 -0.091 -1.517 -6.046 1.00 0.00 P +HETATM 244 X047 DLP C 1 1.129 -2.511 -6.081 1.00 0.00 O +HETATM 245 X048 DLP C 1 1.477 -3.186 -7.259 1.00 0.00 C +HETATM 246 X049 DLP C 1 1.538 -2.491 -8.092 1.00 0.00 H +HETATM 247 X050 DLP C 1 0.723 -3.855 -7.464 1.00 0.00 H +HETATM 248 X051 DLP C 1 2.865 -3.787 -7.199 1.00 0.00 C +HETATM 249 X052 DLP C 1 2.995 -4.452 -8.059 1.00 0.00 H +HETATM 250 X053 DLP C 1 3.624 -2.984 -7.226 1.00 0.00 H +HETATM 251 X054 DLP C 1 3.040 -4.598 -5.905 1.00 0.00 N +HETATM 252 X055 DLP C 1 2.652 -5.558 -5.919 1.00 0.00 H +HETATM 253 X056 DLP C 1 4.033 -4.548 -5.612 1.00 0.00 H +HETATM 254 X057 DLP C 1 2.535 -4.084 -5.121 1.00 0.00 H +HETATM 255 X058 DLP C 1 -1.154 -2.075 -6.906 1.00 0.00 O +HETATM 256 X059 DLP C 1 -0.338 -1.178 -4.670 1.00 0.00 O +HETATM 257 X060 DLP C 1 0.379 3.504 -6.558 1.00 0.00 O +HETATM 258 X061 DLP C 1 0.348 4.107 -5.342 1.00 0.00 C +HETATM 259 X062 DLP C 1 0.789 3.649 -4.313 1.00 0.00 O +HETATM 260 X063 DLP C 1 -3.105 2.374 1.298 1.00 0.00 H +HETATM 261 X064 DLP C 1 -3.104 3.374 1.756 1.00 0.00 C +HETATM 262 X065 DLP C 1 -4.053 3.480 2.210 1.00 0.00 H +HETATM 263 X066 DLP C 1 -3.067 4.071 0.884 1.00 0.00 H +HETATM 264 X067 DLP C 1 -1.990 3.752 2.754 1.00 0.00 C +HETATM 265 X068 DLP C 1 -1.015 3.458 2.262 1.00 0.00 H +HETATM 266 X069 DLP C 1 -2.042 3.104 3.650 1.00 0.00 H +HETATM 267 X070 DLP C 1 -1.936 5.244 3.122 1.00 0.00 C +HETATM 268 X071 DLP C 1 -1.185 5.437 3.925 1.00 0.00 H +HETATM 269 X072 DLP C 1 -2.894 5.578 3.506 1.00 0.00 H +HETATM 270 X073 DLP C 1 -1.662 6.165 1.977 1.00 0.00 C +HETATM 271 X074 DLP C 1 -1.917 7.166 2.328 1.00 0.00 H +HETATM 272 X075 DLP C 1 -2.350 6.040 1.131 1.00 0.00 H +HETATM 273 X076 DLP C 1 -0.185 6.356 1.686 1.00 0.00 C +HETATM 274 X077 DLP C 1 0.365 5.445 1.612 1.00 0.00 H +HETATM 275 X078 DLP C 1 0.370 6.777 2.590 1.00 0.00 H +HETATM 276 X079 DLP C 1 0.164 7.226 0.429 1.00 0.00 C +HETATM 277 X080 DLP C 1 -0.565 8.052 0.447 1.00 0.00 H +HETATM 278 X081 DLP C 1 1.132 7.761 0.533 1.00 0.00 H +HETATM 279 X082 DLP C 1 0.247 6.541 -0.931 1.00 0.00 C +HETATM 280 X083 DLP C 1 -0.818 6.262 -1.239 1.00 0.00 H +HETATM 281 X084 DLP C 1 0.856 5.617 -0.812 1.00 0.00 H +HETATM 282 X085 DLP C 1 0.782 7.354 -2.034 1.00 0.00 C +HETATM 283 X086 DLP C 1 0.262 8.276 -2.288 1.00 0.00 H +HETATM 284 X087 DLP C 1 1.783 7.581 -1.662 1.00 0.00 H +HETATM 285 X088 DLP C 1 1.009 6.730 -3.436 1.00 0.00 C +HETATM 286 X089 DLP C 1 1.649 5.797 -3.372 1.00 0.00 H +HETATM 287 X090 DLP C 1 1.535 7.499 -4.022 1.00 0.00 H +HETATM 288 X091 DLP C 1 -0.292 6.246 -4.153 1.00 0.00 C +HETATM 289 X092 DLP C 1 -0.893 5.712 -3.433 1.00 0.00 H +HETATM 290 X093 DLP C 1 -0.954 7.077 -4.385 1.00 0.00 H +HETATM 291 X094 DLP C 1 -0.243 5.481 -5.475 1.00 0.00 C +HETATM 292 X095 DLP C 1 0.376 6.037 -6.181 1.00 0.00 H +HETATM 293 X096 DLP C 1 -1.236 5.412 -5.891 1.00 0.00 H +TER 294 DLP C 1 +HETATM 295 X000 DLP D 1 -2.518 0.351 3.990 1.00 0.00 H +HETATM 296 X001 DLP D 1 -1.649 -0.331 4.058 1.00 0.00 C +HETATM 297 X002 DLP D 1 -1.335 -0.377 5.103 1.00 0.00 H +HETATM 298 X003 DLP D 1 -1.006 0.153 3.393 1.00 0.00 H +HETATM 299 X004 DLP D 1 -1.906 -1.785 3.707 1.00 0.00 C +HETATM 300 X005 DLP D 1 -2.850 -2.185 4.093 1.00 0.00 H +HETATM 301 X006 DLP D 1 -1.221 -2.363 4.361 1.00 0.00 H +HETATM 302 X007 DLP D 1 -1.650 -2.233 2.318 1.00 0.00 C +HETATM 303 X008 DLP D 1 -1.787 -3.287 2.342 1.00 0.00 H +HETATM 304 X009 DLP D 1 -0.601 -2.060 2.083 1.00 0.00 H +HETATM 305 X010 DLP D 1 -2.497 -1.601 1.236 1.00 0.00 C +HETATM 306 X011 DLP D 1 -3.573 -1.750 1.496 1.00 0.00 H +HETATM 307 X012 DLP D 1 -2.265 -2.136 0.345 1.00 0.00 H +HETATM 308 X013 DLP D 1 -2.155 -0.130 0.889 1.00 0.00 C +HETATM 309 X014 DLP D 1 -2.414 0.476 1.763 1.00 0.00 H +HETATM 310 X015 DLP D 1 -2.811 0.222 0.070 1.00 0.00 H +HETATM 311 X016 DLP D 1 -0.667 0.212 0.471 1.00 0.00 C +HETATM 312 X017 DLP D 1 -0.131 0.158 1.397 1.00 0.00 H +HETATM 313 X018 DLP D 1 -0.271 -0.606 -0.108 1.00 0.00 H +HETATM 314 X019 DLP D 1 -0.546 1.667 -0.133 1.00 0.00 C +HETATM 315 X020 DLP D 1 -1.106 2.438 0.537 1.00 0.00 H +HETATM 316 X021 DLP D 1 -0.960 1.669 -1.096 1.00 0.00 H +HETATM 317 X022 DLP D 1 0.900 2.128 -0.314 1.00 0.00 C +HETATM 318 X023 DLP D 1 1.369 2.487 0.656 1.00 0.00 H +HETATM 319 X024 DLP D 1 1.055 3.049 -0.832 1.00 0.00 H +HETATM 320 X025 DLP D 1 1.758 1.051 -0.975 1.00 0.00 C +HETATM 321 X026 DLP D 1 1.742 0.094 -0.389 1.00 0.00 H +HETATM 322 X027 DLP D 1 2.807 1.402 -1.095 1.00 0.00 H +HETATM 323 X028 DLP D 1 1.259 0.710 -2.403 1.00 0.00 C +HETATM 324 X029 DLP D 1 1.173 1.584 -3.002 1.00 0.00 H +HETATM 325 X030 DLP D 1 0.262 0.275 -2.342 1.00 0.00 H +HETATM 326 X031 DLP D 1 2.187 -0.282 -3.180 1.00 0.00 C +HETATM 327 X032 DLP D 1 2.096 -0.288 -4.231 1.00 0.00 H +HETATM 328 X033 DLP D 1 3.229 0.030 -3.030 1.00 0.00 H +HETATM 329 X034 DLP D 1 2.025 -1.647 -2.665 1.00 0.00 C +HETATM 330 X035 DLP D 1 2.866 -2.502 -2.929 1.00 0.00 O +HETATM 331 X036 DLP D 1 0.929 -1.805 -1.895 1.00 0.00 O +HETATM 332 X037 DLP D 1 0.655 -2.864 -0.997 1.00 0.00 C +HETATM 333 X038 DLP D 1 -0.350 -2.706 -0.543 1.00 0.00 H +HETATM 334 X039 DLP D 1 1.369 -2.708 -0.237 1.00 0.00 H +HETATM 335 X040 DLP D 1 0.891 -4.356 -1.560 1.00 0.00 C +HETATM 336 X041 DLP D 1 1.956 -4.419 -1.790 1.00 0.00 H +HETATM 337 X042 DLP D 1 0.239 -4.532 -2.905 1.00 0.00 C +HETATM 338 X043 DLP D 1 -0.074 -3.521 -3.243 1.00 0.00 H +HETATM 339 X044 DLP D 1 -0.708 -5.103 -2.697 1.00 0.00 H +HETATM 340 X045 DLP D 1 1.075 -5.168 -3.892 1.00 0.00 O +HETATM 341 X046 DLP D 1 1.522 -6.589 -3.744 1.00 0.00 P +HETATM 342 X047 DLP D 1 0.209 -7.394 -3.792 1.00 0.00 O +HETATM 343 X048 DLP D 1 -0.472 -7.800 -5.002 1.00 0.00 C +HETATM 344 X049 DLP D 1 -0.854 -8.821 -4.858 1.00 0.00 H +HETATM 345 X050 DLP D 1 0.156 -7.704 -5.890 1.00 0.00 H +HETATM 346 X051 DLP D 1 -1.724 -6.926 -5.199 1.00 0.00 C +HETATM 347 X052 DLP D 1 -2.181 -7.211 -6.150 1.00 0.00 H +HETATM 348 X053 DLP D 1 -1.347 -5.545 -5.286 1.00 0.00 O +HETATM 349 X054 DLP D 1 -0.698 -5.427 -4.558 1.00 0.00 H +HETATM 350 X055 DLP D 1 -2.843 -7.132 -4.057 1.00 0.00 C +HETATM 351 X056 DLP D 1 -3.773 -6.548 -4.334 1.00 0.00 H +HETATM 352 X057 DLP D 1 -3.248 -8.146 -4.009 1.00 0.00 H +HETATM 353 X058 DLP D 1 2.069 -6.810 -2.402 1.00 0.00 O +HETATM 354 X059 DLP D 1 2.320 -6.903 -4.966 1.00 0.00 O +HETATM 355 X060 DLP D 1 0.487 -5.275 -0.530 1.00 0.00 O +HETATM 356 X061 DLP D 1 -0.810 -5.380 -0.092 1.00 0.00 C +HETATM 357 X062 DLP D 1 -1.608 -4.492 -0.263 1.00 0.00 O +HETATM 358 X063 DLP D 1 -2.349 -6.744 -2.728 1.00 0.00 O +HETATM 359 X064 DLP D 1 -1.769 -7.493 -2.451 1.00 0.00 H +HETATM 360 X065 DLP D 1 1.951 -0.381 6.501 1.00 0.00 H +HETATM 361 X066 DLP D 1 1.092 -1.047 6.677 1.00 0.00 C +HETATM 362 X067 DLP D 1 0.520 -1.305 5.837 1.00 0.00 H +HETATM 363 X068 DLP D 1 0.486 -0.409 7.315 1.00 0.00 H +HETATM 364 X069 DLP D 1 1.378 -2.391 7.241 1.00 0.00 C +HETATM 365 X070 DLP D 1 0.405 -2.760 7.565 1.00 0.00 H +HETATM 366 X071 DLP D 1 2.005 -2.269 8.072 1.00 0.00 H +HETATM 367 X072 DLP D 1 2.002 -3.411 6.287 1.00 0.00 C +HETATM 368 X073 DLP D 1 2.955 -2.925 5.867 1.00 0.00 H +HETATM 369 X074 DLP D 1 1.449 -3.432 5.361 1.00 0.00 H +HETATM 370 X075 DLP D 1 2.290 -4.816 6.836 1.00 0.00 C +HETATM 371 X076 DLP D 1 3.078 -4.676 7.680 1.00 0.00 H +HETATM 372 X077 DLP D 1 2.852 -5.394 6.100 1.00 0.00 H +HETATM 373 X078 DLP D 1 1.119 -5.687 7.286 1.00 0.00 C +HETATM 374 X079 DLP D 1 0.363 -5.137 7.900 1.00 0.00 H +HETATM 375 X080 DLP D 1 1.627 -6.439 7.891 1.00 0.00 H +HETATM 376 X081 DLP D 1 0.347 -6.229 6.095 1.00 0.00 C +HETATM 377 X082 DLP D 1 -0.188 -7.153 6.389 1.00 0.00 H +HETATM 378 X083 DLP D 1 1.133 -6.460 5.369 1.00 0.00 H +HETATM 379 X084 DLP D 1 -0.657 -5.226 5.479 1.00 0.00 C +HETATM 380 X085 DLP D 1 -0.158 -4.388 5.030 1.00 0.00 H +HETATM 381 X086 DLP D 1 -1.362 -4.956 6.273 1.00 0.00 H +HETATM 382 X087 DLP D 1 -1.489 -5.904 4.415 1.00 0.00 C +HETATM 383 X088 DLP D 1 -1.785 -6.915 4.765 1.00 0.00 H +HETATM 384 X089 DLP D 1 -2.370 -5.325 4.181 1.00 0.00 H +HETATM 385 X090 DLP D 1 -0.827 -6.011 3.044 1.00 0.00 C +HETATM 386 X091 DLP D 1 0.092 -6.608 3.127 1.00 0.00 H +HETATM 387 X092 DLP D 1 -0.342 -5.066 2.787 1.00 0.00 H +HETATM 388 X093 DLP D 1 -1.779 -6.440 1.930 1.00 0.00 C +HETATM 389 X094 DLP D 1 -2.304 -7.361 2.314 1.00 0.00 H +HETATM 390 X095 DLP D 1 -2.601 -5.760 1.782 1.00 0.00 H +HETATM 391 X096 DLP D 1 -1.100 -6.706 0.575 1.00 0.00 C +HETATM 392 X097 DLP D 1 -0.170 -7.291 0.590 1.00 0.00 H +HETATM 393 X098 DLP D 1 -1.854 -7.151 -0.149 1.00 0.00 H +TER 394 DLP D 1 +HETATM 395 X000 DLP E 1 3.792 -0.931 -0.587 1.00 0.00 H +HETATM 396 X001 DLP E 1 4.822 -0.877 -0.621 1.00 0.00 C +HETATM 397 X002 DLP E 1 5.101 -0.804 -1.673 1.00 0.00 H +HETATM 398 X003 DLP E 1 5.143 -1.818 -0.227 1.00 0.00 H +HETATM 399 X004 DLP E 1 5.457 0.277 0.121 1.00 0.00 C +HETATM 400 X005 DLP E 1 4.980 1.165 -0.208 1.00 0.00 H +HETATM 401 X006 DLP E 1 6.484 0.410 -0.199 1.00 0.00 H +HETATM 402 X007 DLP E 1 5.368 0.330 1.655 1.00 0.00 C +HETATM 403 X008 DLP E 1 5.950 1.212 2.075 1.00 0.00 H +HETATM 404 X009 DLP E 1 4.393 0.463 2.031 1.00 0.00 H +HETATM 405 X010 DLP E 1 5.958 -0.877 2.352 1.00 0.00 C +HETATM 406 X011 DLP E 1 7.035 -0.942 2.073 1.00 0.00 H +HETATM 407 X012 DLP E 1 5.479 -1.789 1.973 1.00 0.00 H +HETATM 408 X013 DLP E 1 5.837 -0.930 3.890 1.00 0.00 C +HETATM 409 X014 DLP E 1 4.811 -1.189 4.106 1.00 0.00 H +HETATM 410 X015 DLP E 1 6.136 0.016 4.352 1.00 0.00 H +HETATM 411 X016 DLP E 1 6.709 -2.078 4.593 1.00 0.00 C +HETATM 412 X017 DLP E 1 7.776 -1.977 4.430 1.00 0.00 H +HETATM 413 X018 DLP E 1 6.573 -1.917 5.671 1.00 0.00 H +HETATM 414 X019 DLP E 1 6.365 -3.498 4.229 1.00 0.00 C +HETATM 415 X020 DLP E 1 5.522 -3.520 3.531 1.00 0.00 H +HETATM 416 X021 DLP E 1 6.099 -4.040 5.144 1.00 0.00 H +HETATM 417 X022 DLP E 1 7.479 -4.285 3.587 1.00 0.00 C +HETATM 418 X023 DLP E 1 8.340 -4.393 4.295 1.00 0.00 H +HETATM 419 X024 DLP E 1 7.755 -3.646 2.790 1.00 0.00 H +HETATM 420 X025 DLP E 1 7.114 -5.784 3.139 1.00 0.00 C +HETATM 421 X026 DLP E 1 6.047 -5.900 2.795 1.00 0.00 H +HETATM 422 X027 DLP E 1 7.261 -6.500 3.942 1.00 0.00 H +HETATM 423 X028 DLP E 1 7.994 -6.270 1.952 1.00 0.00 C +HETATM 424 X029 DLP E 1 7.720 -7.282 1.585 1.00 0.00 H +HETATM 425 X030 DLP E 1 8.972 -6.354 2.347 1.00 0.00 H +HETATM 426 X031 DLP E 1 7.905 -5.412 0.607 1.00 0.00 C +HETATM 427 X032 DLP E 1 8.527 -4.501 0.798 1.00 0.00 H +HETATM 428 X033 DLP E 1 8.338 -5.909 -0.247 1.00 0.00 H +HETATM 429 X034 DLP E 1 6.459 -5.005 0.325 1.00 0.00 C +HETATM 430 X035 DLP E 1 6.029 -3.902 0.624 1.00 0.00 O +HETATM 431 X036 DLP E 1 5.785 -5.955 -0.370 1.00 0.00 O +HETATM 432 X037 DLP E 1 4.359 -5.857 -0.544 1.00 0.00 C +HETATM 433 X038 DLP E 1 4.223 -6.295 -1.536 1.00 0.00 H +HETATM 434 X039 DLP E 1 3.947 -4.833 -0.591 1.00 0.00 H +HETATM 435 X040 DLP E 1 3.509 -6.738 0.457 1.00 0.00 C +HETATM 436 X041 DLP E 1 2.411 -6.554 0.267 1.00 0.00 H +HETATM 437 X042 DLP E 1 3.850 -8.172 0.246 1.00 0.00 C +HETATM 438 X043 DLP E 1 4.706 -8.375 0.787 1.00 0.00 H +HETATM 439 X044 DLP E 1 4.004 -8.361 -0.837 1.00 0.00 H +HETATM 440 X045 DLP E 1 2.779 -8.933 0.742 1.00 0.00 O +HETATM 441 X046 DLP E 1 2.797 -10.502 0.589 1.00 0.00 P +HETATM 442 X047 DLP E 1 1.210 -10.875 0.727 1.00 0.00 O +HETATM 443 X048 DLP E 1 0.120 -10.187 0.052 1.00 0.00 C +HETATM 444 X049 DLP E 1 0.239 -9.153 0.364 1.00 0.00 H +HETATM 445 X050 DLP E 1 -0.873 -10.454 0.318 1.00 0.00 H +HETATM 446 X051 DLP E 1 0.266 -10.307 -1.424 1.00 0.00 C +HETATM 447 X052 DLP E 1 0.401 -11.370 -1.550 1.00 0.00 H +HETATM 448 X053 DLP E 1 1.421 -9.551 -2.126 1.00 0.00 N +HETATM 449 X054 DLP E 1 2.402 -9.876 -1.760 1.00 0.00 H +HETATM 450 X055 DLP E 1 1.415 -9.674 -3.109 1.00 0.00 H +HETATM 451 X056 DLP E 1 1.271 -8.514 -1.956 1.00 0.00 H +HETATM 452 X057 DLP E 1 -1.003 -10.118 -2.208 1.00 0.00 C +HETATM 453 X058 DLP E 1 3.497 -10.996 1.744 1.00 0.00 O +HETATM 454 X059 DLP E 1 3.223 -10.807 -0.825 1.00 0.00 O +HETATM 455 X060 DLP E 1 3.833 -6.497 1.846 1.00 0.00 O +HETATM 456 X061 DLP E 1 3.342 -5.460 2.531 1.00 0.00 C +HETATM 457 X062 DLP E 1 3.323 -5.440 3.715 1.00 0.00 O +HETATM 458 X063 DLP E 1 -1.209 -10.840 -3.102 1.00 0.00 O +HETATM 459 X064 DLP E 1 -1.679 -9.122 -2.035 1.00 0.00 O +HETATM 460 X065 DLP E 1 -0.502 2.622 9.095 1.00 0.00 H +HETATM 461 X066 DLP E 1 -0.287 3.672 8.950 1.00 0.00 C +HETATM 462 X067 DLP E 1 0.635 3.800 9.497 1.00 0.00 H +HETATM 463 X068 DLP E 1 -1.035 4.296 9.517 1.00 0.00 H +HETATM 464 X069 DLP E 1 -0.314 3.979 7.431 1.00 0.00 C +HETATM 465 X070 DLP E 1 -0.240 5.076 7.388 1.00 0.00 H +HETATM 466 X071 DLP E 1 -1.280 3.711 7.037 1.00 0.00 H +HETATM 467 X072 DLP E 1 0.699 3.248 6.676 1.00 0.00 C +HETATM 468 X073 DLP E 1 0.678 2.191 6.847 1.00 0.00 H +HETATM 469 X074 DLP E 1 1.728 3.459 7.087 1.00 0.00 H +HETATM 470 X075 DLP E 1 0.768 3.684 5.206 1.00 0.00 C +HETATM 471 X076 DLP E 1 1.195 4.717 5.390 1.00 0.00 H +HETATM 472 X077 DLP E 1 -0.191 3.722 4.716 1.00 0.00 H +HETATM 473 X078 DLP E 1 1.745 2.838 4.315 1.00 0.00 C +HETATM 474 X079 DLP E 1 2.660 2.744 4.843 1.00 0.00 H +HETATM 475 X080 DLP E 1 1.932 3.321 3.403 1.00 0.00 H +HETATM 476 X081 DLP E 1 1.117 1.488 3.973 1.00 0.00 C +HETATM 477 X082 DLP E 1 0.267 1.729 3.357 1.00 0.00 H +HETATM 478 X083 DLP E 1 0.877 0.890 4.857 1.00 0.00 H +HETATM 479 X084 DLP E 1 2.055 0.637 3.148 1.00 0.00 C +HETATM 480 X085 DLP E 1 3.010 0.944 3.529 1.00 0.00 H +HETATM 481 X086 DLP E 1 2.102 0.875 2.075 1.00 0.00 H +HETATM 482 X087 DLP E 1 1.883 -0.801 3.404 1.00 0.00 C +HETATM 483 X088 DLP E 1 2.381 -1.034 4.374 1.00 0.00 H +HETATM 484 X089 DLP E 1 0.879 -1.064 3.611 1.00 0.00 H +HETATM 485 X090 DLP E 1 2.277 -1.708 2.257 1.00 0.00 C +HETATM 486 X091 DLP E 1 3.228 -1.440 1.781 1.00 0.00 H +HETATM 487 X092 DLP E 1 1.596 -1.639 1.425 1.00 0.00 H +HETATM 488 X093 DLP E 1 2.424 -3.155 2.760 1.00 0.00 C +HETATM 489 X094 DLP E 1 3.222 -3.084 3.531 1.00 0.00 H +HETATM 490 X095 DLP E 1 1.445 -3.481 3.196 1.00 0.00 H +HETATM 491 X096 DLP E 1 2.863 -4.190 1.780 1.00 0.00 C +HETATM 492 X097 DLP E 1 2.114 -4.554 1.062 1.00 0.00 H +HETATM 493 X098 DLP E 1 3.668 -3.891 1.164 1.00 0.00 H +TER 494 DLP E 1 +HETATM 495 X000 DMP F 1 7.572 3.799 -2.589 1.00 0.00 H +HETATM 496 X001 DMP F 1 8.232 4.178 -1.855 1.00 0.00 C +HETATM 497 X002 DMP F 1 7.771 5.139 -1.614 1.00 0.00 H +HETATM 498 X003 DMP F 1 9.146 4.332 -2.415 1.00 0.00 H +HETATM 499 X004 DMP F 1 8.478 3.341 -0.590 1.00 0.00 C +HETATM 500 X005 DMP F 1 9.275 2.619 -0.682 1.00 0.00 H +HETATM 501 X006 DMP F 1 7.513 2.737 -0.394 1.00 0.00 H +HETATM 502 X007 DMP F 1 8.704 4.187 0.669 1.00 0.00 C +HETATM 503 X008 DMP F 1 7.778 4.442 1.056 1.00 0.00 H +HETATM 504 X009 DMP F 1 9.280 5.117 0.528 1.00 0.00 H +HETATM 505 X010 DMP F 1 9.388 3.317 1.663 1.00 0.00 C +HETATM 506 X011 DMP F 1 9.800 3.867 2.503 1.00 0.00 H +HETATM 507 X012 DMP F 1 10.321 3.022 1.136 1.00 0.00 H +HETATM 508 X013 DMP F 1 8.639 2.035 2.058 1.00 0.00 C +HETATM 509 X014 DMP F 1 8.392 1.578 1.089 1.00 0.00 H +HETATM 510 X015 DMP F 1 7.723 2.304 2.562 1.00 0.00 H +HETATM 511 X016 DMP F 1 9.393 0.975 2.842 1.00 0.00 C +HETATM 512 X017 DMP F 1 8.742 0.117 3.013 1.00 0.00 H +HETATM 513 X018 DMP F 1 9.480 1.516 3.810 1.00 0.00 H +HETATM 514 X019 DMP F 1 10.742 0.498 2.347 1.00 0.00 C +HETATM 515 X020 DMP F 1 11.096 -0.266 3.047 1.00 0.00 H +HETATM 516 X021 DMP F 1 11.395 1.387 2.381 1.00 0.00 H +HETATM 517 X022 DMP F 1 10.828 -0.069 0.880 1.00 0.00 C +HETATM 518 X023 DMP F 1 11.896 -0.442 0.671 1.00 0.00 H +HETATM 519 X024 DMP F 1 10.567 0.764 0.319 1.00 0.00 H +HETATM 520 X025 DMP F 1 9.918 -1.270 0.635 1.00 0.00 C +HETATM 521 X026 DMP F 1 9.202 -1.465 1.464 1.00 0.00 H +HETATM 522 X027 DMP F 1 10.578 -2.109 0.740 1.00 0.00 H +HETATM 523 X028 DMP F 1 9.283 -1.202 -0.702 1.00 0.00 C +HETATM 524 X029 DMP F 1 10.120 -1.123 -1.396 1.00 0.00 H +HETATM 525 X030 DMP F 1 8.720 -0.234 -0.818 1.00 0.00 H +HETATM 526 X031 DMP F 1 8.368 -2.324 -1.006 1.00 0.00 C +HETATM 527 X032 DMP F 1 7.733 -2.437 -0.153 1.00 0.00 H +HETATM 528 X033 DMP F 1 9.037 -3.213 -1.137 1.00 0.00 H +HETATM 529 X034 DMP F 1 7.552 -2.167 -2.324 1.00 0.00 C +HETATM 530 X035 DMP F 1 8.285 -2.038 -3.155 1.00 0.00 H +HETATM 531 X036 DMP F 1 7.044 -1.169 -2.340 1.00 0.00 H +HETATM 532 X037 DMP F 1 6.692 -3.387 -2.658 1.00 0.00 C +HETATM 533 X038 DMP F 1 7.312 -4.311 -2.790 1.00 0.00 H +HETATM 534 X039 DMP F 1 5.913 -3.530 -1.905 1.00 0.00 H +HETATM 535 X040 DMP F 1 6.001 -3.125 -3.968 1.00 0.00 C +HETATM 536 X041 DMP F 1 5.676 -4.026 -4.757 1.00 0.00 O +HETATM 537 X042 DMP F 1 5.736 -1.824 -4.272 1.00 0.00 O +HETATM 538 X043 DMP F 1 4.941 -1.555 -5.486 1.00 0.00 C +HETATM 539 X044 DMP F 1 3.913 -1.660 -5.277 1.00 0.00 H +HETATM 540 X045 DMP F 1 5.239 -2.249 -6.280 1.00 0.00 H +HETATM 541 X046 DMP F 1 5.360 -0.140 -6.004 1.00 0.00 C +HETATM 542 X047 DMP F 1 6.381 0.061 -5.681 1.00 0.00 H +HETATM 543 X048 DMP F 1 5.131 0.080 -7.479 1.00 0.00 C +HETATM 544 X049 DMP F 1 6.015 0.380 -8.017 1.00 0.00 H +HETATM 545 X050 DMP F 1 4.418 0.854 -7.596 1.00 0.00 H +HETATM 546 X051 DMP F 1 4.534 -1.066 -7.987 1.00 0.00 O +HETATM 547 X052 DMP F 1 4.230 -1.374 -9.540 1.00 0.00 P +HETATM 548 X053 DMP F 1 2.928 -0.656 -9.760 1.00 0.00 O +HETATM 549 X054 DMP F 1 2.517 -1.482 -9.910 1.00 0.00 H +HETATM 550 X055 DMP F 1 5.307 -1.040 -10.503 1.00 0.00 O +HETATM 551 X056 DMP F 1 3.613 -2.686 -9.657 1.00 0.00 O +HETATM 552 X057 DMP F 1 4.575 0.790 -5.223 1.00 0.00 O +HETATM 553 X058 DMP F 1 5.043 2.013 -4.918 1.00 0.00 C +HETATM 554 X059 DMP F 1 6.206 2.350 -5.023 1.00 0.00 O +HETATM 555 X060 DMP F 1 4.194 -1.525 6.852 1.00 0.00 H +HETATM 556 X061 DMP F 1 4.675 -0.696 7.362 1.00 0.00 C +HETATM 557 X062 DMP F 1 5.739 -0.943 7.449 1.00 0.00 H +HETATM 558 X063 DMP F 1 4.362 -0.700 8.376 1.00 0.00 H +HETATM 559 X064 DMP F 1 4.362 0.584 6.665 1.00 0.00 C +HETATM 560 X065 DMP F 1 3.367 1.114 6.898 1.00 0.00 H +HETATM 561 X066 DMP F 1 4.171 0.353 5.571 1.00 0.00 H +HETATM 562 X067 DMP F 1 5.504 1.650 6.899 1.00 0.00 C +HETATM 563 X068 DMP F 1 6.450 1.296 6.513 1.00 0.00 H +HETATM 564 X069 DMP F 1 5.580 1.885 7.971 1.00 0.00 H +HETATM 565 X070 DMP F 1 5.235 2.979 6.167 1.00 0.00 C +HETATM 566 X071 DMP F 1 6.019 3.706 6.419 1.00 0.00 H +HETATM 567 X072 DMP F 1 4.248 3.397 6.599 1.00 0.00 H +HETATM 568 X073 DMP F 1 5.156 2.731 4.590 1.00 0.00 C +HETATM 569 X074 DMP F 1 4.454 1.957 4.289 1.00 0.00 H +HETATM 570 X075 DMP F 1 6.108 2.401 4.229 1.00 0.00 H +HETATM 571 X076 DMP F 1 4.814 3.979 3.746 1.00 0.00 C +HETATM 572 X077 DMP F 1 5.687 4.622 3.748 1.00 0.00 H +HETATM 573 X078 DMP F 1 3.992 4.522 4.249 1.00 0.00 H +HETATM 574 X079 DMP F 1 4.490 3.756 2.268 1.00 0.00 C +HETATM 575 X080 DMP F 1 3.887 2.863 2.072 1.00 0.00 H +HETATM 576 X081 DMP F 1 5.473 3.612 1.904 1.00 0.00 H +HETATM 577 X082 DMP F 1 3.950 5.063 1.669 1.00 0.00 C +HETATM 578 X083 DMP F 1 4.734 5.772 1.671 1.00 0.00 H +HETATM 579 X084 DMP F 1 3.129 5.483 2.293 1.00 0.00 H +HETATM 580 X085 DMP F 1 3.334 4.909 0.319 1.00 0.00 C +HETATM 581 X086 DMP F 1 3.011 5.898 -0.072 1.00 0.00 H +HETATM 582 X087 DMP F 1 2.424 4.267 0.448 1.00 0.00 H +HETATM 583 X088 DMP F 1 4.342 4.441 -0.731 1.00 0.00 C +HETATM 584 X089 DMP F 1 5.181 5.149 -0.967 1.00 0.00 H +HETATM 585 X090 DMP F 1 4.876 3.564 -0.280 1.00 0.00 H +HETATM 586 X091 DMP F 1 3.691 4.105 -2.013 1.00 0.00 C +HETATM 587 X092 DMP F 1 3.655 5.046 -2.650 1.00 0.00 H +HETATM 588 X093 DMP F 1 2.581 3.858 -1.993 1.00 0.00 H +HETATM 589 X094 DMP F 1 4.564 3.027 -2.706 1.00 0.00 C +HETATM 590 X095 DMP F 1 5.520 3.428 -2.897 1.00 0.00 H +HETATM 591 X096 DMP F 1 4.654 2.057 -2.220 1.00 0.00 H +HETATM 592 X097 DMP F 1 4.036 2.789 -4.170 1.00 0.00 C +HETATM 593 X098 DMP F 1 3.050 2.307 -4.237 1.00 0.00 H +HETATM 594 X099 DMP F 1 3.864 3.699 -4.675 1.00 0.00 H +TER 595 DMP F 1 +ENDMDL +MODEL 4 +HETATM 1 X000 DLP A 1 -5.511 -5.943 7.518 1.00 0.00 H +HETATM 2 X001 DLP A 1 -5.935 -5.229 6.868 1.00 0.00 C +HETATM 3 X002 DLP A 1 -5.638 -4.254 7.287 1.00 0.00 H +HETATM 4 X003 DLP A 1 -7.033 -5.412 6.851 1.00 0.00 H +HETATM 5 X004 DLP A 1 -5.307 -5.249 5.484 1.00 0.00 C +HETATM 6 X005 DLP A 1 -5.452 -6.180 4.973 1.00 0.00 H +HETATM 7 X006 DLP A 1 -4.222 -5.261 5.553 1.00 0.00 H +HETATM 8 X007 DLP A 1 -5.731 -4.121 4.593 1.00 0.00 C +HETATM 9 X008 DLP A 1 -5.564 -3.194 5.090 1.00 0.00 H +HETATM 10 X009 DLP A 1 -6.876 -4.148 4.487 1.00 0.00 H +HETATM 11 X010 DLP A 1 -4.942 -4.078 3.273 1.00 0.00 C +HETATM 12 X011 DLP A 1 -3.847 -4.263 3.390 1.00 0.00 H +HETATM 13 X012 DLP A 1 -5.018 -3.042 2.939 1.00 0.00 H +HETATM 14 X013 DLP A 1 -5.561 -4.945 2.277 1.00 0.00 C +HETATM 15 X014 DLP A 1 -6.647 -4.920 2.391 1.00 0.00 H +HETATM 16 X015 DLP A 1 -5.282 -5.947 2.520 1.00 0.00 H +HETATM 17 X016 DLP A 1 -5.144 -4.727 0.789 1.00 0.00 C +HETATM 18 X017 DLP A 1 -4.062 -4.897 0.746 1.00 0.00 H +HETATM 19 X018 DLP A 1 -5.318 -3.632 0.493 1.00 0.00 H +HETATM 20 X019 DLP A 1 -5.867 -5.574 -0.288 1.00 0.00 C +HETATM 21 X020 DLP A 1 -5.676 -6.657 -0.210 1.00 0.00 H +HETATM 22 X021 DLP A 1 -5.410 -5.367 -1.304 1.00 0.00 H +HETATM 23 X022 DLP A 1 -7.406 -5.477 -0.234 1.00 0.00 C +HETATM 24 X023 DLP A 1 -7.757 -5.492 0.804 1.00 0.00 H +HETATM 25 X024 DLP A 1 -7.789 -6.521 -0.523 1.00 0.00 H +HETATM 26 X025 DLP A 1 -8.054 -4.402 -1.058 1.00 0.00 C +HETATM 27 X026 DLP A 1 -9.086 -4.629 -0.995 1.00 0.00 H +HETATM 28 X027 DLP A 1 -7.888 -4.405 -2.123 1.00 0.00 H +HETATM 29 X028 DLP A 1 -7.960 -3.012 -0.474 1.00 0.00 C +HETATM 30 X029 DLP A 1 -8.471 -2.323 -1.101 1.00 0.00 H +HETATM 31 X030 DLP A 1 -6.924 -2.690 -0.552 1.00 0.00 H +HETATM 32 X031 DLP A 1 -8.414 -2.657 1.016 1.00 0.00 C +HETATM 33 X032 DLP A 1 -8.106 -1.667 1.221 1.00 0.00 H +HETATM 34 X033 DLP A 1 -7.722 -3.197 1.644 1.00 0.00 H +HETATM 35 X034 DLP A 1 -9.925 -2.881 1.245 1.00 0.00 C +HETATM 36 X035 DLP A 1 -10.257 -3.987 1.594 1.00 0.00 O +HETATM 37 X036 DLP A 1 -10.775 -1.825 1.166 1.00 0.00 O +HETATM 38 X037 DLP A 1 -10.337 -0.447 0.833 1.00 0.00 C +HETATM 39 X038 DLP A 1 -11.102 -0.012 0.232 1.00 0.00 H +HETATM 40 X039 DLP A 1 -9.416 -0.372 0.200 1.00 0.00 H +HETATM 41 X040 DLP A 1 -10.180 0.274 2.160 1.00 0.00 C +HETATM 42 X041 DLP A 1 -11.162 0.512 2.523 1.00 0.00 H +HETATM 43 X042 DLP A 1 -9.262 1.569 1.989 1.00 0.00 C +HETATM 44 X043 DLP A 1 -9.078 1.817 0.952 1.00 0.00 H +HETATM 45 X044 DLP A 1 -8.281 1.444 2.449 1.00 0.00 H +HETATM 46 X045 DLP A 1 -9.778 2.715 2.678 1.00 0.00 O +HETATM 47 X046 DLP A 1 -8.912 4.071 2.684 1.00 0.00 P +HETATM 48 X047 DLP A 1 -9.043 4.628 1.330 1.00 0.00 O +HETATM 49 X048 DLP A 1 -8.109 4.760 1.501 1.00 0.00 H +HETATM 50 X049 DLP A 1 -7.508 3.765 2.640 1.00 0.00 O +HETATM 51 X050 DLP A 1 -9.411 5.030 3.695 1.00 0.00 O +HETATM 52 X051 DLP A 1 -9.584 -0.681 3.055 1.00 0.00 O +HETATM 53 X052 DLP A 1 -9.277 -0.621 4.397 1.00 0.00 C +HETATM 54 X053 DLP A 1 -8.877 -1.590 5.016 1.00 0.00 O +HETATM 55 X054 DLP A 1 -2.386 -2.499 8.230 1.00 0.00 H +HETATM 56 X055 DLP A 1 -2.871 -2.264 7.284 1.00 0.00 C +HETATM 57 X056 DLP A 1 -3.597 -3.051 6.958 1.00 0.00 H +HETATM 58 X057 DLP A 1 -2.040 -2.305 6.688 1.00 0.00 H +HETATM 59 X058 DLP A 1 -3.626 -0.956 7.336 1.00 0.00 C +HETATM 60 X059 DLP A 1 -4.545 -0.997 7.907 1.00 0.00 H +HETATM 61 X060 DLP A 1 -4.097 -0.700 6.392 1.00 0.00 H +HETATM 62 X061 DLP A 1 -2.749 0.249 7.797 1.00 0.00 C +HETATM 63 X062 DLP A 1 -1.838 0.218 7.171 1.00 0.00 H +HETATM 64 X063 DLP A 1 -2.543 0.170 8.878 1.00 0.00 H +HETATM 65 X064 DLP A 1 -3.264 1.646 7.578 1.00 0.00 C +HETATM 66 X065 DLP A 1 -2.653 2.392 8.197 1.00 0.00 H +HETATM 67 X066 DLP A 1 -4.164 1.619 8.186 1.00 0.00 H +HETATM 68 X067 DLP A 1 -3.503 2.048 6.141 1.00 0.00 C +HETATM 69 X068 DLP A 1 -4.212 1.321 5.750 1.00 0.00 H +HETATM 70 X069 DLP A 1 -2.514 2.027 5.648 1.00 0.00 H +HETATM 71 X070 DLP A 1 -4.144 3.439 5.974 1.00 0.00 C +HETATM 72 X071 DLP A 1 -3.507 4.033 5.301 1.00 0.00 H +HETATM 73 X072 DLP A 1 -4.117 4.059 6.894 1.00 0.00 H +HETATM 74 X073 DLP A 1 -5.677 3.459 5.533 1.00 0.00 C +HETATM 75 X074 DLP A 1 -5.796 2.835 4.651 1.00 0.00 H +HETATM 76 X075 DLP A 1 -6.035 4.458 5.228 1.00 0.00 H +HETATM 77 X076 DLP A 1 -6.670 2.932 6.610 1.00 0.00 C +HETATM 78 X077 DLP A 1 -6.281 2.007 7.081 1.00 0.00 H +HETATM 79 X078 DLP A 1 -6.709 3.693 7.460 1.00 0.00 H +HETATM 80 X079 DLP A 1 -8.090 2.570 6.122 1.00 0.00 C +HETATM 81 X080 DLP A 1 -8.459 3.356 5.487 1.00 0.00 H +HETATM 82 X081 DLP A 1 -8.764 2.592 7.009 1.00 0.00 H +HETATM 83 X082 DLP A 1 -8.179 1.240 5.403 1.00 0.00 C +HETATM 84 X083 DLP A 1 -7.682 1.152 4.482 1.00 0.00 H +HETATM 85 X084 DLP A 1 -7.605 0.513 5.981 1.00 0.00 H +HETATM 86 X085 DLP A 1 -9.535 0.667 5.088 1.00 0.00 C +HETATM 87 X086 DLP A 1 -9.959 0.522 6.065 1.00 0.00 H +HETATM 88 X087 DLP A 1 -10.204 1.273 4.517 1.00 0.00 H +TER 89 DLP A 1 +HETATM 90 X000 DLP B 1 -4.552 7.387 0.053 1.00 0.00 H +HETATM 91 X001 DLP B 1 -4.997 7.074 1.002 1.00 0.00 C +HETATM 92 X002 DLP B 1 -5.169 7.998 1.520 1.00 0.00 H +HETATM 93 X003 DLP B 1 -4.269 6.470 1.645 1.00 0.00 H +HETATM 94 X004 DLP B 1 -6.351 6.558 0.762 1.00 0.00 C +HETATM 95 X005 DLP B 1 -6.922 7.335 0.329 1.00 0.00 H +HETATM 96 X006 DLP B 1 -6.819 6.246 1.686 1.00 0.00 H +HETATM 97 X007 DLP B 1 -6.279 5.377 -0.133 1.00 0.00 C +HETATM 98 X008 DLP B 1 -7.333 4.944 -0.314 1.00 0.00 H +HETATM 99 X009 DLP B 1 -5.722 4.627 0.440 1.00 0.00 H +HETATM 100 X010 DLP B 1 -5.790 5.682 -1.540 1.00 0.00 C +HETATM 101 X011 DLP B 1 -5.592 6.738 -1.732 1.00 0.00 H +HETATM 102 X012 DLP B 1 -6.560 5.617 -2.326 1.00 0.00 H +HETATM 103 X013 DLP B 1 -4.734 4.656 -2.023 1.00 0.00 C +HETATM 104 X014 DLP B 1 -4.797 3.738 -1.389 1.00 0.00 H +HETATM 105 X015 DLP B 1 -4.741 4.328 -3.045 1.00 0.00 H +HETATM 106 X016 DLP B 1 -3.274 5.090 -1.734 1.00 0.00 C +HETATM 107 X017 DLP B 1 -3.347 5.702 -0.817 1.00 0.00 H +HETATM 108 X018 DLP B 1 -3.092 5.815 -2.499 1.00 0.00 H +HETATM 109 X019 DLP B 1 -2.316 3.911 -1.553 1.00 0.00 C +HETATM 110 X020 DLP B 1 -2.664 3.242 -0.751 1.00 0.00 H +HETATM 111 X021 DLP B 1 -1.399 4.306 -1.083 1.00 0.00 H +HETATM 112 X022 DLP B 1 -2.055 3.157 -2.833 1.00 0.00 C +HETATM 113 X023 DLP B 1 -1.029 2.840 -2.825 1.00 0.00 H +HETATM 114 X024 DLP B 1 -2.192 3.835 -3.657 1.00 0.00 H +HETATM 115 X025 DLP B 1 -3.056 1.954 -3.065 1.00 0.00 C +HETATM 116 X026 DLP B 1 -4.039 2.368 -3.003 1.00 0.00 H +HETATM 117 X027 DLP B 1 -3.021 1.253 -2.241 1.00 0.00 H +HETATM 118 X028 DLP B 1 -2.958 1.292 -4.451 1.00 0.00 C +HETATM 119 X029 DLP B 1 -3.632 0.408 -4.509 1.00 0.00 H +HETATM 120 X030 DLP B 1 -2.015 0.757 -4.640 1.00 0.00 H +HETATM 121 X031 DLP B 1 -3.327 2.280 -5.667 1.00 0.00 C +HETATM 122 X032 DLP B 1 -4.082 3.004 -5.294 1.00 0.00 H +HETATM 123 X033 DLP B 1 -2.411 2.807 -5.926 1.00 0.00 H +HETATM 124 X034 DLP B 1 -3.855 1.536 -6.861 1.00 0.00 C +HETATM 125 X035 DLP B 1 -4.424 2.126 -7.811 1.00 0.00 O +HETATM 126 X036 DLP B 1 -3.766 0.195 -6.737 1.00 0.00 O +HETATM 127 X037 DLP B 1 -4.687 -0.605 -7.546 1.00 0.00 C +HETATM 128 X038 DLP B 1 -4.253 -1.561 -7.685 1.00 0.00 H +HETATM 129 X039 DLP B 1 -4.845 -0.179 -8.625 1.00 0.00 H +HETATM 130 X040 DLP B 1 -6.049 -0.683 -6.767 1.00 0.00 C +HETATM 131 X041 DLP B 1 -5.844 -0.766 -5.719 1.00 0.00 H +HETATM 132 X042 DLP B 1 -6.917 -1.901 -7.129 1.00 0.00 C +HETATM 133 X043 DLP B 1 -6.367 -2.801 -6.921 1.00 0.00 H +HETATM 134 X044 DLP B 1 -7.331 -1.942 -8.174 1.00 0.00 H +HETATM 135 X045 DLP B 1 -8.081 -1.907 -6.404 1.00 0.00 O +HETATM 136 X046 DLP B 1 -8.143 -2.793 -5.049 1.00 0.00 P +HETATM 137 X047 DLP B 1 -6.924 -2.291 -4.171 1.00 0.00 O +HETATM 138 X048 DLP B 1 -5.761 -3.045 -4.158 1.00 0.00 C +HETATM 139 X049 DLP B 1 -5.399 -3.226 -5.154 1.00 0.00 H +HETATM 140 X050 DLP B 1 -5.835 -3.995 -3.605 1.00 0.00 H +HETATM 141 X051 DLP B 1 -4.859 -2.170 -3.294 1.00 0.00 C +HETATM 142 X052 DLP B 1 -5.325 -2.188 -2.279 1.00 0.00 H +HETATM 143 X053 DLP B 1 -4.848 -1.124 -3.720 1.00 0.00 H +HETATM 144 X054 DLP B 1 -3.489 -2.696 -3.196 1.00 0.00 N +HETATM 145 X055 DLP B 1 -2.894 -3.000 -4.511 1.00 0.00 C +HETATM 146 X056 DLP B 1 -2.933 -2.098 -5.190 1.00 0.00 H +HETATM 147 X057 DLP B 1 -3.629 -3.712 -4.962 1.00 0.00 H +HETATM 148 X058 DLP B 1 -1.868 -3.403 -4.496 1.00 0.00 H +HETATM 149 X059 DLP B 1 -2.632 -1.694 -2.496 1.00 0.00 C +HETATM 150 X060 DLP B 1 -3.267 -1.056 -1.877 1.00 0.00 H +HETATM 151 X061 DLP B 1 -2.102 -1.187 -3.266 1.00 0.00 H +HETATM 152 X062 DLP B 1 -1.917 -2.341 -2.028 1.00 0.00 H +HETATM 153 X063 DLP B 1 -3.557 -3.784 -2.272 1.00 0.00 C +HETATM 154 X064 DLP B 1 -3.889 -3.310 -1.315 1.00 0.00 H +HETATM 155 X065 DLP B 1 -2.580 -4.320 -2.121 1.00 0.00 H +HETATM 156 X066 DLP B 1 -4.256 -4.522 -2.665 1.00 0.00 H +HETATM 157 X067 DLP B 1 -7.745 -4.142 -5.461 1.00 0.00 O +HETATM 158 X068 DLP B 1 -9.439 -2.621 -4.417 1.00 0.00 O +HETATM 159 X069 DLP B 1 -6.822 0.492 -6.890 1.00 0.00 O +HETATM 160 X070 DLP B 1 -6.810 1.416 -5.831 1.00 0.00 C +HETATM 161 X071 DLP B 1 -6.076 1.307 -4.850 1.00 0.00 O +HETATM 162 X072 DLP B 1 -6.444 -1.288 4.607 1.00 0.00 H +HETATM 163 X073 DLP B 1 -5.708 -0.536 4.270 1.00 0.00 C +HETATM 164 X074 DLP B 1 -4.706 -0.909 4.368 1.00 0.00 H +HETATM 165 X075 DLP B 1 -5.852 0.309 4.913 1.00 0.00 H +HETATM 166 X076 DLP B 1 -6.048 -0.378 2.770 1.00 0.00 C +HETATM 167 X077 DLP B 1 -7.164 -0.292 2.643 1.00 0.00 H +HETATM 168 X078 DLP B 1 -5.779 -1.311 2.344 1.00 0.00 H +HETATM 169 X079 DLP B 1 -5.462 0.804 2.082 1.00 0.00 C +HETATM 170 X080 DLP B 1 -4.514 1.077 2.603 1.00 0.00 H +HETATM 171 X081 DLP B 1 -6.130 1.682 2.338 1.00 0.00 H +HETATM 172 X082 DLP B 1 -5.319 0.632 0.533 1.00 0.00 C +HETATM 173 X083 DLP B 1 -5.157 -0.418 0.382 1.00 0.00 H +HETATM 174 X084 DLP B 1 -4.523 1.238 0.096 1.00 0.00 H +HETATM 175 X085 DLP B 1 -6.672 0.803 -0.199 1.00 0.00 C +HETATM 176 X086 DLP B 1 -6.895 1.883 -0.158 1.00 0.00 H +HETATM 177 X087 DLP B 1 -7.455 0.188 0.330 1.00 0.00 H +HETATM 178 X088 DLP B 1 -6.762 0.389 -1.673 1.00 0.00 C +HETATM 179 X089 DLP B 1 -5.849 0.691 -2.206 1.00 0.00 H +HETATM 180 X090 DLP B 1 -6.804 -0.657 -1.741 1.00 0.00 H +HETATM 181 X091 DLP B 1 -7.984 0.956 -2.324 1.00 0.00 C +HETATM 182 X092 DLP B 1 -8.810 0.825 -1.637 1.00 0.00 H +HETATM 183 X093 DLP B 1 -8.175 0.418 -3.261 1.00 0.00 H +HETATM 184 X094 DLP B 1 -7.711 2.416 -2.662 1.00 0.00 C +HETATM 185 X095 DLP B 1 -7.985 3.029 -1.814 1.00 0.00 H +HETATM 186 X096 DLP B 1 -6.635 2.574 -2.843 1.00 0.00 H +HETATM 187 X097 DLP B 1 -8.609 3.127 -3.734 1.00 0.00 C +HETATM 188 X098 DLP B 1 -8.128 4.094 -3.926 1.00 0.00 H +HETATM 189 X099 DLP B 1 -9.587 3.412 -3.346 1.00 0.00 H +HETATM 190 X100 DLP B 1 -8.884 2.445 -5.039 1.00 0.00 C +HETATM 191 X101 DLP B 1 -9.214 1.385 -4.881 1.00 0.00 H +HETATM 192 X102 DLP B 1 -9.717 3.018 -5.528 1.00 0.00 H +HETATM 193 X103 DLP B 1 -7.760 2.503 -6.067 1.00 0.00 C +HETATM 194 X104 DLP B 1 -7.239 3.466 -6.008 1.00 0.00 H +HETATM 195 X105 DLP B 1 -8.237 2.415 -6.982 1.00 0.00 H +TER 196 DLP B 1 +HETATM 197 X000 DLP C 1 2.946 10.946 -0.278 1.00 0.00 H +HETATM 198 X001 DLP C 1 3.185 10.325 0.583 1.00 0.00 C +HETATM 199 X002 DLP C 1 2.350 9.580 0.580 1.00 0.00 H +HETATM 200 X003 DLP C 1 3.164 10.778 1.556 1.00 0.00 H +HETATM 201 X004 DLP C 1 4.548 9.634 0.487 1.00 0.00 C +HETATM 202 X005 DLP C 1 4.861 9.199 1.468 1.00 0.00 H +HETATM 203 X006 DLP C 1 5.297 10.416 0.450 1.00 0.00 H +HETATM 204 X007 DLP C 1 4.841 8.616 -0.659 1.00 0.00 C +HETATM 205 X008 DLP C 1 3.838 8.263 -0.918 1.00 0.00 H +HETATM 206 X009 DLP C 1 5.420 7.794 -0.211 1.00 0.00 H +HETATM 207 X010 DLP C 1 5.618 9.071 -1.876 1.00 0.00 C +HETATM 208 X011 DLP C 1 6.614 9.444 -1.515 1.00 0.00 H +HETATM 209 X012 DLP C 1 5.077 9.943 -2.307 1.00 0.00 H +HETATM 210 X013 DLP C 1 5.882 8.061 -3.030 1.00 0.00 C +HETATM 211 X014 DLP C 1 6.469 7.213 -2.659 1.00 0.00 H +HETATM 212 X015 DLP C 1 6.490 8.494 -3.755 1.00 0.00 H +HETATM 213 X016 DLP C 1 4.674 7.599 -3.789 1.00 0.00 C +HETATM 214 X017 DLP C 1 4.071 8.513 -3.904 1.00 0.00 H +HETATM 215 X018 DLP C 1 4.050 6.999 -3.180 1.00 0.00 H +HETATM 216 X019 DLP C 1 4.965 6.753 -5.044 1.00 0.00 C +HETATM 217 X020 DLP C 1 5.584 5.876 -4.803 1.00 0.00 H +HETATM 218 X021 DLP C 1 5.539 7.339 -5.754 1.00 0.00 H +HETATM 219 X022 DLP C 1 3.593 6.334 -5.611 1.00 0.00 C +HETATM 220 X023 DLP C 1 2.870 7.190 -5.689 1.00 0.00 H +HETATM 221 X024 DLP C 1 3.121 5.677 -4.899 1.00 0.00 H +HETATM 222 X025 DLP C 1 3.585 5.502 -6.874 1.00 0.00 C +HETATM 223 X026 DLP C 1 2.893 4.717 -6.636 1.00 0.00 H +HETATM 224 X027 DLP C 1 4.519 4.984 -7.054 1.00 0.00 H +HETATM 225 X028 DLP C 1 3.255 6.143 -8.155 1.00 0.00 C +HETATM 226 X029 DLP C 1 4.103 6.715 -8.483 1.00 0.00 H +HETATM 227 X030 DLP C 1 2.391 6.778 -7.972 1.00 0.00 H +HETATM 228 X031 DLP C 1 2.881 5.176 -9.285 1.00 0.00 C +HETATM 229 X032 DLP C 1 2.689 5.665 -10.239 1.00 0.00 H +HETATM 230 X033 DLP C 1 3.684 4.443 -9.479 1.00 0.00 H +HETATM 231 X034 DLP C 1 1.769 4.255 -8.903 1.00 0.00 C +HETATM 232 X035 DLP C 1 0.629 4.664 -8.863 1.00 0.00 O +HETATM 233 X036 DLP C 1 2.163 2.997 -8.690 1.00 0.00 O +HETATM 234 X037 DLP C 1 1.188 1.994 -8.273 1.00 0.00 C +HETATM 235 X038 DLP C 1 1.515 0.981 -8.521 1.00 0.00 H +HETATM 236 X039 DLP C 1 0.170 2.079 -8.585 1.00 0.00 H +HETATM 237 X040 DLP C 1 1.033 2.090 -6.728 1.00 0.00 C +HETATM 238 X041 DLP C 1 1.966 1.992 -6.169 1.00 0.00 H +HETATM 239 X042 DLP C 1 0.141 1.032 -6.126 1.00 0.00 C +HETATM 240 X043 DLP C 1 -0.831 1.173 -6.581 1.00 0.00 H +HETATM 241 X044 DLP C 1 0.095 1.255 -5.024 1.00 0.00 H +HETATM 242 X045 DLP C 1 0.732 -0.218 -6.367 1.00 0.00 O +HETATM 243 X046 DLP C 1 0.048 -1.540 -5.835 1.00 0.00 P +HETATM 244 X047 DLP C 1 1.280 -2.573 -5.876 1.00 0.00 O +HETATM 245 X048 DLP C 1 1.468 -3.163 -7.133 1.00 0.00 C +HETATM 246 X049 DLP C 1 1.631 -2.314 -7.903 1.00 0.00 H +HETATM 247 X050 DLP C 1 0.578 -3.773 -7.325 1.00 0.00 H +HETATM 248 X051 DLP C 1 2.775 -3.868 -7.007 1.00 0.00 C +HETATM 249 X052 DLP C 1 2.809 -4.622 -7.783 1.00 0.00 H +HETATM 250 X053 DLP C 1 3.425 -3.103 -7.208 1.00 0.00 H +HETATM 251 X054 DLP C 1 2.947 -4.404 -5.570 1.00 0.00 N +HETATM 252 X055 DLP C 1 2.590 -5.363 -5.548 1.00 0.00 H +HETATM 253 X056 DLP C 1 3.955 -4.385 -5.152 1.00 0.00 H +HETATM 254 X057 DLP C 1 2.276 -3.896 -4.947 1.00 0.00 H +HETATM 255 X058 DLP C 1 -0.936 -1.812 -6.835 1.00 0.00 O +HETATM 256 X059 DLP C 1 -0.407 -1.295 -4.431 1.00 0.00 O +HETATM 257 X060 DLP C 1 0.438 3.346 -6.494 1.00 0.00 O +HETATM 258 X061 DLP C 1 0.432 3.993 -5.313 1.00 0.00 C +HETATM 259 X062 DLP C 1 1.064 3.633 -4.354 1.00 0.00 O +HETATM 260 X063 DLP C 1 -3.357 2.815 1.327 1.00 0.00 H +HETATM 261 X064 DLP C 1 -3.420 3.791 1.853 1.00 0.00 C +HETATM 262 X065 DLP C 1 -4.242 3.755 2.488 1.00 0.00 H +HETATM 263 X066 DLP C 1 -3.599 4.490 1.011 1.00 0.00 H +HETATM 264 X067 DLP C 1 -2.065 3.997 2.579 1.00 0.00 C +HETATM 265 X068 DLP C 1 -1.209 3.673 1.954 1.00 0.00 H +HETATM 266 X069 DLP C 1 -2.026 3.255 3.381 1.00 0.00 H +HETATM 267 X070 DLP C 1 -1.884 5.436 3.021 1.00 0.00 C +HETATM 268 X071 DLP C 1 -1.088 5.447 3.750 1.00 0.00 H +HETATM 269 X072 DLP C 1 -2.844 5.655 3.494 1.00 0.00 H +HETATM 270 X073 DLP C 1 -1.351 6.405 1.942 1.00 0.00 C +HETATM 271 X074 DLP C 1 -1.343 7.503 2.182 1.00 0.00 H +HETATM 272 X075 DLP C 1 -2.048 6.337 1.071 1.00 0.00 H +HETATM 273 X076 DLP C 1 0.090 6.127 1.446 1.00 0.00 C +HETATM 274 X077 DLP C 1 0.249 5.118 1.163 1.00 0.00 H +HETATM 275 X078 DLP C 1 0.847 6.089 2.258 1.00 0.00 H +HETATM 276 X079 DLP C 1 0.409 7.082 0.400 1.00 0.00 C +HETATM 277 X080 DLP C 1 -0.009 8.085 0.521 1.00 0.00 H +HETATM 278 X081 DLP C 1 1.434 7.273 0.623 1.00 0.00 H +HETATM 279 X082 DLP C 1 0.088 6.523 -0.956 1.00 0.00 C +HETATM 280 X083 DLP C 1 -1.073 6.569 -1.174 1.00 0.00 H +HETATM 281 X084 DLP C 1 0.358 5.465 -0.904 1.00 0.00 H +HETATM 282 X085 DLP C 1 0.790 7.225 -2.125 1.00 0.00 C +HETATM 283 X086 DLP C 1 0.180 8.148 -2.219 1.00 0.00 H +HETATM 284 X087 DLP C 1 1.785 7.427 -1.831 1.00 0.00 H +HETATM 285 X088 DLP C 1 1.012 6.391 -3.412 1.00 0.00 C +HETATM 286 X089 DLP C 1 1.549 5.547 -3.048 1.00 0.00 H +HETATM 287 X090 DLP C 1 1.513 6.972 -4.102 1.00 0.00 H +HETATM 288 X091 DLP C 1 -0.284 6.046 -4.043 1.00 0.00 C +HETATM 289 X092 DLP C 1 -0.773 5.445 -3.323 1.00 0.00 H +HETATM 290 X093 DLP C 1 -0.906 6.927 -4.109 1.00 0.00 H +HETATM 291 X094 DLP C 1 -0.202 5.329 -5.431 1.00 0.00 C +HETATM 292 X095 DLP C 1 0.373 5.899 -6.167 1.00 0.00 H +HETATM 293 X096 DLP C 1 -1.165 5.178 -5.775 1.00 0.00 H +TER 294 DLP C 1 +HETATM 295 X000 DLP D 1 -3.063 -0.012 3.600 1.00 0.00 H +HETATM 296 X001 DLP D 1 -2.136 -0.429 3.932 1.00 0.00 C +HETATM 297 X002 DLP D 1 -1.918 -0.285 4.965 1.00 0.00 H +HETATM 298 X003 DLP D 1 -1.436 0.157 3.465 1.00 0.00 H +HETATM 299 X004 DLP D 1 -1.898 -1.922 3.730 1.00 0.00 C +HETATM 300 X005 DLP D 1 -2.703 -2.505 4.207 1.00 0.00 H +HETATM 301 X006 DLP D 1 -0.992 -2.199 4.240 1.00 0.00 H +HETATM 302 X007 DLP D 1 -1.696 -2.304 2.228 1.00 0.00 C +HETATM 303 X008 DLP D 1 -1.968 -3.296 2.139 1.00 0.00 H +HETATM 304 X009 DLP D 1 -0.675 -2.293 1.898 1.00 0.00 H +HETATM 305 X010 DLP D 1 -2.548 -1.644 1.153 1.00 0.00 C +HETATM 306 X011 DLP D 1 -3.632 -1.711 1.442 1.00 0.00 H +HETATM 307 X012 DLP D 1 -2.489 -2.272 0.258 1.00 0.00 H +HETATM 308 X013 DLP D 1 -2.264 -0.226 0.818 1.00 0.00 C +HETATM 309 X014 DLP D 1 -2.720 0.506 1.494 1.00 0.00 H +HETATM 310 X015 DLP D 1 -2.876 -0.009 -0.056 1.00 0.00 H +HETATM 311 X016 DLP D 1 -0.768 0.089 0.559 1.00 0.00 C +HETATM 312 X017 DLP D 1 -0.260 -0.017 1.502 1.00 0.00 H +HETATM 313 X018 DLP D 1 -0.355 -0.640 -0.112 1.00 0.00 H +HETATM 314 X019 DLP D 1 -0.530 1.432 -0.114 1.00 0.00 C +HETATM 315 X020 DLP D 1 -1.031 2.166 0.603 1.00 0.00 H +HETATM 316 X021 DLP D 1 -0.964 1.359 -1.048 1.00 0.00 H +HETATM 317 X022 DLP D 1 0.802 1.977 -0.299 1.00 0.00 C +HETATM 318 X023 DLP D 1 1.261 2.380 0.639 1.00 0.00 H +HETATM 319 X024 DLP D 1 0.893 2.849 -0.924 1.00 0.00 H +HETATM 320 X025 DLP D 1 1.740 1.050 -1.012 1.00 0.00 C +HETATM 321 X026 DLP D 1 1.739 0.279 -0.226 1.00 0.00 H +HETATM 322 X027 DLP D 1 2.776 1.479 -1.000 1.00 0.00 H +HETATM 323 X028 DLP D 1 1.450 0.728 -2.460 1.00 0.00 C +HETATM 324 X029 DLP D 1 1.525 1.590 -3.081 1.00 0.00 H +HETATM 325 X030 DLP D 1 0.433 0.478 -2.478 1.00 0.00 H +HETATM 326 X031 DLP D 1 2.358 -0.342 -3.149 1.00 0.00 C +HETATM 327 X032 DLP D 1 2.098 -0.485 -4.174 1.00 0.00 H +HETATM 328 X033 DLP D 1 3.431 -0.057 -3.130 1.00 0.00 H +HETATM 329 X034 DLP D 1 2.344 -1.709 -2.494 1.00 0.00 C +HETATM 330 X035 DLP D 1 3.252 -2.532 -2.578 1.00 0.00 O +HETATM 331 X036 DLP D 1 1.170 -1.928 -1.783 1.00 0.00 O +HETATM 332 X037 DLP D 1 0.977 -3.036 -0.828 1.00 0.00 C +HETATM 333 X038 DLP D 1 -0.044 -2.948 -0.442 1.00 0.00 H +HETATM 334 X039 DLP D 1 1.717 -2.981 -0.114 1.00 0.00 H +HETATM 335 X040 DLP D 1 1.092 -4.347 -1.436 1.00 0.00 C +HETATM 336 X041 DLP D 1 2.158 -4.603 -1.637 1.00 0.00 H +HETATM 337 X042 DLP D 1 0.189 -4.459 -2.693 1.00 0.00 C +HETATM 338 X043 DLP D 1 -0.007 -3.423 -3.009 1.00 0.00 H +HETATM 339 X044 DLP D 1 -0.819 -4.980 -2.535 1.00 0.00 H +HETATM 340 X045 DLP D 1 0.840 -5.093 -3.724 1.00 0.00 O +HETATM 341 X046 DLP D 1 1.392 -6.618 -3.664 1.00 0.00 P +HETATM 342 X047 DLP D 1 0.106 -7.560 -3.530 1.00 0.00 O +HETATM 343 X048 DLP D 1 -0.722 -7.864 -4.668 1.00 0.00 C +HETATM 344 X049 DLP D 1 -1.301 -8.760 -4.444 1.00 0.00 H +HETATM 345 X050 DLP D 1 -0.056 -8.133 -5.513 1.00 0.00 H +HETATM 346 X051 DLP D 1 -1.809 -6.861 -5.118 1.00 0.00 C +HETATM 347 X052 DLP D 1 -2.280 -7.153 -6.059 1.00 0.00 H +HETATM 348 X053 DLP D 1 -1.309 -5.530 -5.350 1.00 0.00 O +HETATM 349 X054 DLP D 1 -0.631 -5.365 -4.644 1.00 0.00 H +HETATM 350 X055 DLP D 1 -2.978 -6.837 -4.035 1.00 0.00 C +HETATM 351 X056 DLP D 1 -3.658 -6.011 -4.222 1.00 0.00 H +HETATM 352 X057 DLP D 1 -3.611 -7.742 -4.084 1.00 0.00 H +HETATM 353 X058 DLP D 1 2.063 -6.824 -2.439 1.00 0.00 O +HETATM 354 X059 DLP D 1 2.158 -6.905 -4.880 1.00 0.00 O +HETATM 355 X060 DLP D 1 0.682 -5.426 -0.505 1.00 0.00 O +HETATM 356 X061 DLP D 1 -0.563 -5.426 0.099 1.00 0.00 C +HETATM 357 X062 DLP D 1 -1.377 -4.576 -0.187 1.00 0.00 O +HETATM 358 X063 DLP D 1 -2.457 -6.669 -2.694 1.00 0.00 O +HETATM 359 X064 DLP D 1 -2.059 -7.543 -2.397 1.00 0.00 H +HETATM 360 X065 DLP D 1 1.582 -0.571 6.992 1.00 0.00 H +HETATM 361 X066 DLP D 1 0.662 -1.242 6.946 1.00 0.00 C +HETATM 362 X067 DLP D 1 0.337 -1.276 5.939 1.00 0.00 H +HETATM 363 X068 DLP D 1 -0.042 -0.673 7.550 1.00 0.00 H +HETATM 364 X069 DLP D 1 0.904 -2.636 7.490 1.00 0.00 C +HETATM 365 X070 DLP D 1 -0.035 -3.222 7.636 1.00 0.00 H +HETATM 366 X071 DLP D 1 1.433 -2.563 8.431 1.00 0.00 H +HETATM 367 X072 DLP D 1 1.738 -3.454 6.547 1.00 0.00 C +HETATM 368 X073 DLP D 1 2.628 -2.854 6.358 1.00 0.00 H +HETATM 369 X074 DLP D 1 1.358 -3.466 5.554 1.00 0.00 H +HETATM 370 X075 DLP D 1 2.180 -4.852 7.140 1.00 0.00 C +HETATM 371 X076 DLP D 1 2.724 -4.683 8.103 1.00 0.00 H +HETATM 372 X077 DLP D 1 2.916 -5.209 6.435 1.00 0.00 H +HETATM 373 X078 DLP D 1 0.992 -5.783 7.409 1.00 0.00 C +HETATM 374 X079 DLP D 1 0.288 -5.348 8.181 1.00 0.00 H +HETATM 375 X080 DLP D 1 1.402 -6.666 7.832 1.00 0.00 H +HETATM 376 X081 DLP D 1 0.204 -6.204 6.156 1.00 0.00 C +HETATM 377 X082 DLP D 1 -0.351 -7.159 6.398 1.00 0.00 H +HETATM 378 X083 DLP D 1 0.977 -6.357 5.407 1.00 0.00 H +HETATM 379 X084 DLP D 1 -0.835 -5.268 5.659 1.00 0.00 C +HETATM 380 X085 DLP D 1 -0.495 -4.268 5.412 1.00 0.00 H +HETATM 381 X086 DLP D 1 -1.604 -5.235 6.442 1.00 0.00 H +HETATM 382 X087 DLP D 1 -1.562 -5.769 4.477 1.00 0.00 C +HETATM 383 X088 DLP D 1 -2.039 -6.707 4.831 1.00 0.00 H +HETATM 384 X089 DLP D 1 -2.375 -5.146 4.440 1.00 0.00 H +HETATM 385 X090 DLP D 1 -0.725 -6.019 3.153 1.00 0.00 C +HETATM 386 X091 DLP D 1 0.121 -6.748 3.302 1.00 0.00 H +HETATM 387 X092 DLP D 1 -0.240 -5.023 2.946 1.00 0.00 H +HETATM 388 X093 DLP D 1 -1.604 -6.596 2.035 1.00 0.00 C +HETATM 389 X094 DLP D 1 -1.848 -7.615 2.298 1.00 0.00 H +HETATM 390 X095 DLP D 1 -2.546 -6.055 1.953 1.00 0.00 H +HETATM 391 X096 DLP D 1 -0.848 -6.752 0.748 1.00 0.00 C +HETATM 392 X097 DLP D 1 0.072 -7.232 0.849 1.00 0.00 H +HETATM 393 X098 DLP D 1 -1.501 -7.242 0.027 1.00 0.00 H +TER 394 DLP D 1 +HETATM 395 X000 DLP E 1 3.748 -0.874 -0.439 1.00 0.00 H +HETATM 396 X001 DLP E 1 4.829 -0.683 -0.554 1.00 0.00 C +HETATM 397 X002 DLP E 1 5.027 -0.388 -1.643 1.00 0.00 H +HETATM 398 X003 DLP E 1 5.319 -1.620 -0.360 1.00 0.00 H +HETATM 399 X004 DLP E 1 5.408 0.450 0.247 1.00 0.00 C +HETATM 400 X005 DLP E 1 4.713 1.246 0.074 1.00 0.00 H +HETATM 401 X006 DLP E 1 6.263 0.912 -0.200 1.00 0.00 H +HETATM 402 X007 DLP E 1 5.444 0.177 1.825 1.00 0.00 C +HETATM 403 X008 DLP E 1 6.190 0.934 2.211 1.00 0.00 H +HETATM 404 X009 DLP E 1 4.480 0.450 2.161 1.00 0.00 H +HETATM 405 X010 DLP E 1 5.976 -1.186 2.337 1.00 0.00 C +HETATM 406 X011 DLP E 1 7.031 -1.255 2.064 1.00 0.00 H +HETATM 407 X012 DLP E 1 5.437 -2.034 1.853 1.00 0.00 H +HETATM 408 X013 DLP E 1 5.938 -1.142 3.842 1.00 0.00 C +HETATM 409 X014 DLP E 1 4.912 -1.445 3.942 1.00 0.00 H +HETATM 410 X015 DLP E 1 6.168 -0.106 4.158 1.00 0.00 H +HETATM 411 X016 DLP E 1 6.916 -2.152 4.541 1.00 0.00 C +HETATM 412 X017 DLP E 1 7.975 -1.859 4.460 1.00 0.00 H +HETATM 413 X018 DLP E 1 6.686 -1.959 5.603 1.00 0.00 H +HETATM 414 X019 DLP E 1 6.673 -3.664 4.383 1.00 0.00 C +HETATM 415 X020 DLP E 1 5.585 -3.734 4.131 1.00 0.00 H +HETATM 416 X021 DLP E 1 6.673 -4.088 5.356 1.00 0.00 H +HETATM 417 X022 DLP E 1 7.651 -4.382 3.341 1.00 0.00 C +HETATM 418 X023 DLP E 1 8.705 -4.327 3.700 1.00 0.00 H +HETATM 419 X024 DLP E 1 7.572 -3.801 2.387 1.00 0.00 H +HETATM 420 X025 DLP E 1 7.217 -5.845 3.073 1.00 0.00 C +HETATM 421 X026 DLP E 1 6.132 -5.849 2.931 1.00 0.00 H +HETATM 422 X027 DLP E 1 7.464 -6.402 3.895 1.00 0.00 H +HETATM 423 X028 DLP E 1 7.844 -6.544 1.891 1.00 0.00 C +HETATM 424 X029 DLP E 1 7.443 -7.550 1.778 1.00 0.00 H +HETATM 425 X030 DLP E 1 8.873 -6.755 2.098 1.00 0.00 H +HETATM 426 X031 DLP E 1 7.839 -5.737 0.577 1.00 0.00 C +HETATM 427 X032 DLP E 1 8.540 -4.845 0.749 1.00 0.00 H +HETATM 428 X033 DLP E 1 8.317 -6.390 -0.132 1.00 0.00 H +HETATM 429 X034 DLP E 1 6.485 -5.260 0.131 1.00 0.00 C +HETATM 430 X035 DLP E 1 6.099 -4.149 0.445 1.00 0.00 O +HETATM 431 X036 DLP E 1 5.816 -6.182 -0.438 1.00 0.00 O +HETATM 432 X037 DLP E 1 4.437 -5.976 -0.616 1.00 0.00 C +HETATM 433 X038 DLP E 1 4.169 -6.304 -1.589 1.00 0.00 H +HETATM 434 X039 DLP E 1 4.141 -4.955 -0.653 1.00 0.00 H +HETATM 435 X040 DLP E 1 3.588 -6.728 0.480 1.00 0.00 C +HETATM 436 X041 DLP E 1 2.516 -6.477 0.266 1.00 0.00 H +HETATM 437 X042 DLP E 1 3.773 -8.166 0.283 1.00 0.00 C +HETATM 438 X043 DLP E 1 4.822 -8.533 0.440 1.00 0.00 H +HETATM 439 X044 DLP E 1 3.541 -8.236 -0.834 1.00 0.00 H +HETATM 440 X045 DLP E 1 2.845 -8.901 1.046 1.00 0.00 O +HETATM 441 X046 DLP E 1 2.757 -10.511 0.809 1.00 0.00 P +HETATM 442 X047 DLP E 1 1.137 -10.825 0.848 1.00 0.00 O +HETATM 443 X048 DLP E 1 0.220 -10.125 0.004 1.00 0.00 C +HETATM 444 X049 DLP E 1 0.131 -9.052 0.286 1.00 0.00 H +HETATM 445 X050 DLP E 1 -0.755 -10.491 0.230 1.00 0.00 H +HETATM 446 X051 DLP E 1 0.314 -10.404 -1.496 1.00 0.00 C +HETATM 447 X052 DLP E 1 0.421 -11.457 -1.629 1.00 0.00 H +HETATM 448 X053 DLP E 1 1.445 -9.667 -2.264 1.00 0.00 N +HETATM 449 X054 DLP E 1 2.261 -9.995 -1.768 1.00 0.00 H +HETATM 450 X055 DLP E 1 1.645 -10.044 -3.233 1.00 0.00 H +HETATM 451 X056 DLP E 1 1.437 -8.630 -2.380 1.00 0.00 H +HETATM 452 X057 DLP E 1 -1.016 -10.065 -2.174 1.00 0.00 C +HETATM 453 X058 DLP E 1 3.387 -11.201 1.891 1.00 0.00 O +HETATM 454 X059 DLP E 1 3.169 -10.682 -0.648 1.00 0.00 O +HETATM 455 X060 DLP E 1 3.983 -6.465 1.881 1.00 0.00 O +HETATM 456 X061 DLP E 1 3.313 -5.494 2.587 1.00 0.00 C +HETATM 457 X062 DLP E 1 3.195 -5.675 3.752 1.00 0.00 O +HETATM 458 X063 DLP E 1 -1.375 -10.864 -3.057 1.00 0.00 O +HETATM 459 X064 DLP E 1 -1.699 -9.141 -1.834 1.00 0.00 O +HETATM 460 X065 DLP E 1 -0.469 2.080 8.840 1.00 0.00 H +HETATM 461 X066 DLP E 1 -0.321 3.169 8.853 1.00 0.00 C +HETATM 462 X067 DLP E 1 0.500 3.235 9.518 1.00 0.00 H +HETATM 463 X068 DLP E 1 -1.105 3.669 9.435 1.00 0.00 H +HETATM 464 X069 DLP E 1 -0.191 3.900 7.452 1.00 0.00 C +HETATM 465 X070 DLP E 1 0.126 4.938 7.555 1.00 0.00 H +HETATM 466 X071 DLP E 1 -1.181 3.868 7.055 1.00 0.00 H +HETATM 467 X072 DLP E 1 0.613 3.123 6.472 1.00 0.00 C +HETATM 468 X073 DLP E 1 0.202 2.115 6.427 1.00 0.00 H +HETATM 469 X074 DLP E 1 1.660 3.095 6.878 1.00 0.00 H +HETATM 470 X075 DLP E 1 0.568 3.606 5.077 1.00 0.00 C +HETATM 471 X076 DLP E 1 0.802 4.693 5.008 1.00 0.00 H +HETATM 472 X077 DLP E 1 -0.423 3.495 4.717 1.00 0.00 H +HETATM 473 X078 DLP E 1 1.554 2.971 4.150 1.00 0.00 C +HETATM 474 X079 DLP E 1 2.466 2.856 4.782 1.00 0.00 H +HETATM 475 X080 DLP E 1 1.743 3.524 3.203 1.00 0.00 H +HETATM 476 X081 DLP E 1 1.123 1.576 3.781 1.00 0.00 C +HETATM 477 X082 DLP E 1 0.283 1.736 3.122 1.00 0.00 H +HETATM 478 X083 DLP E 1 0.767 1.111 4.711 1.00 0.00 H +HETATM 479 X084 DLP E 1 2.148 0.667 3.094 1.00 0.00 C +HETATM 480 X085 DLP E 1 3.150 0.794 3.519 1.00 0.00 H +HETATM 481 X086 DLP E 1 2.218 0.973 2.030 1.00 0.00 H +HETATM 482 X087 DLP E 1 1.660 -0.820 3.279 1.00 0.00 C +HETATM 483 X088 DLP E 1 1.853 -1.104 4.340 1.00 0.00 H +HETATM 484 X089 DLP E 1 0.584 -0.904 3.260 1.00 0.00 H +HETATM 485 X090 DLP E 1 2.326 -1.819 2.346 1.00 0.00 C +HETATM 486 X091 DLP E 1 3.324 -1.448 2.032 1.00 0.00 H +HETATM 487 X092 DLP E 1 1.798 -1.740 1.374 1.00 0.00 H +HETATM 488 X093 DLP E 1 2.289 -3.225 2.865 1.00 0.00 C +HETATM 489 X094 DLP E 1 2.923 -3.221 3.755 1.00 0.00 H +HETATM 490 X095 DLP E 1 1.288 -3.526 3.136 1.00 0.00 H +HETATM 491 X096 DLP E 1 2.878 -4.282 1.863 1.00 0.00 C +HETATM 492 X097 DLP E 1 2.102 -4.472 1.168 1.00 0.00 H +HETATM 493 X098 DLP E 1 3.673 -3.961 1.221 1.00 0.00 H +TER 494 DLP E 1 +HETATM 495 X000 DMP F 1 7.599 3.592 -2.700 1.00 0.00 H +HETATM 496 X001 DMP F 1 8.000 4.218 -1.914 1.00 0.00 C +HETATM 497 X002 DMP F 1 7.213 4.920 -1.670 1.00 0.00 H +HETATM 498 X003 DMP F 1 8.892 4.692 -2.293 1.00 0.00 H +HETATM 499 X004 DMP F 1 8.261 3.373 -0.667 1.00 0.00 C +HETATM 500 X005 DMP F 1 8.961 2.606 -0.911 1.00 0.00 H +HETATM 501 X006 DMP F 1 7.244 2.948 -0.511 1.00 0.00 H +HETATM 502 X007 DMP F 1 8.610 4.136 0.586 1.00 0.00 C +HETATM 503 X008 DMP F 1 7.745 4.616 1.101 1.00 0.00 H +HETATM 504 X009 DMP F 1 9.273 4.989 0.332 1.00 0.00 H +HETATM 505 X010 DMP F 1 9.325 3.240 1.665 1.00 0.00 C +HETATM 506 X011 DMP F 1 9.480 3.868 2.531 1.00 0.00 H +HETATM 507 X012 DMP F 1 10.340 3.081 1.299 1.00 0.00 H +HETATM 508 X013 DMP F 1 8.471 1.989 1.968 1.00 0.00 C +HETATM 509 X014 DMP F 1 8.188 1.445 1.016 1.00 0.00 H +HETATM 510 X015 DMP F 1 7.579 2.354 2.435 1.00 0.00 H +HETATM 511 X016 DMP F 1 9.275 0.920 2.845 1.00 0.00 C +HETATM 512 X017 DMP F 1 8.663 -0.046 2.915 1.00 0.00 H +HETATM 513 X018 DMP F 1 9.427 1.310 3.893 1.00 0.00 H +HETATM 514 X019 DMP F 1 10.654 0.548 2.279 1.00 0.00 C +HETATM 515 X020 DMP F 1 11.036 -0.272 2.867 1.00 0.00 H +HETATM 516 X021 DMP F 1 11.378 1.427 2.355 1.00 0.00 H +HETATM 517 X022 DMP F 1 10.689 0.210 0.782 1.00 0.00 C +HETATM 518 X023 DMP F 1 11.734 -0.140 0.446 1.00 0.00 H +HETATM 519 X024 DMP F 1 10.424 1.066 0.162 1.00 0.00 H +HETATM 520 X025 DMP F 1 9.699 -0.868 0.414 1.00 0.00 C +HETATM 521 X026 DMP F 1 8.747 -0.687 0.976 1.00 0.00 H +HETATM 522 X027 DMP F 1 9.993 -1.832 0.864 1.00 0.00 H +HETATM 523 X028 DMP F 1 9.489 -1.035 -1.030 1.00 0.00 C +HETATM 524 X029 DMP F 1 10.423 -1.271 -1.493 1.00 0.00 H +HETATM 525 X030 DMP F 1 9.218 -0.063 -1.501 1.00 0.00 H +HETATM 526 X031 DMP F 1 8.534 -2.214 -1.192 1.00 0.00 C +HETATM 527 X032 DMP F 1 7.711 -2.175 -0.466 1.00 0.00 H +HETATM 528 X033 DMP F 1 9.109 -3.134 -1.017 1.00 0.00 H +HETATM 529 X034 DMP F 1 7.910 -2.269 -2.531 1.00 0.00 C +HETATM 530 X035 DMP F 1 8.650 -2.674 -3.247 1.00 0.00 H +HETATM 531 X036 DMP F 1 7.514 -1.302 -2.899 1.00 0.00 H +HETATM 532 X037 DMP F 1 6.761 -3.273 -2.586 1.00 0.00 C +HETATM 533 X038 DMP F 1 7.026 -4.325 -2.413 1.00 0.00 H +HETATM 534 X039 DMP F 1 6.023 -2.949 -1.828 1.00 0.00 H +HETATM 535 X040 DMP F 1 5.915 -3.204 -3.760 1.00 0.00 C +HETATM 536 X041 DMP F 1 5.406 -4.160 -4.337 1.00 0.00 O +HETATM 537 X042 DMP F 1 5.733 -1.904 -4.183 1.00 0.00 O +HETATM 538 X043 DMP F 1 5.041 -1.560 -5.468 1.00 0.00 C +HETATM 539 X044 DMP F 1 4.029 -1.725 -5.355 1.00 0.00 H +HETATM 540 X045 DMP F 1 5.404 -2.301 -6.260 1.00 0.00 H +HETATM 541 X046 DMP F 1 5.348 -0.099 -5.956 1.00 0.00 C +HETATM 542 X047 DMP F 1 6.391 0.037 -5.814 1.00 0.00 H +HETATM 543 X048 DMP F 1 5.029 0.146 -7.422 1.00 0.00 C +HETATM 544 X049 DMP F 1 5.966 0.327 -7.977 1.00 0.00 H +HETATM 545 X050 DMP F 1 4.367 1.021 -7.503 1.00 0.00 H +HETATM 546 X051 DMP F 1 4.416 -1.006 -7.955 1.00 0.00 O +HETATM 547 X052 DMP F 1 4.289 -1.177 -9.501 1.00 0.00 P +HETATM 548 X053 DMP F 1 3.030 -0.475 -9.668 1.00 0.00 O +HETATM 549 X054 DMP F 1 2.569 -1.283 -9.920 1.00 0.00 H +HETATM 550 X055 DMP F 1 5.498 -0.721 -10.114 1.00 0.00 O +HETATM 551 X056 DMP F 1 3.797 -2.589 -9.629 1.00 0.00 O +HETATM 552 X057 DMP F 1 4.574 0.816 -5.133 1.00 0.00 O +HETATM 553 X058 DMP F 1 4.992 2.083 -5.034 1.00 0.00 C +HETATM 554 X059 DMP F 1 5.997 2.543 -5.553 1.00 0.00 O +HETATM 555 X060 DMP F 1 4.271 -1.493 6.577 1.00 0.00 H +HETATM 556 X061 DMP F 1 4.625 -0.671 7.243 1.00 0.00 C +HETATM 557 X062 DMP F 1 5.672 -0.785 7.557 1.00 0.00 H +HETATM 558 X063 DMP F 1 4.034 -0.667 8.174 1.00 0.00 H +HETATM 559 X064 DMP F 1 4.380 0.677 6.566 1.00 0.00 C +HETATM 560 X065 DMP F 1 3.411 1.160 6.888 1.00 0.00 H +HETATM 561 X066 DMP F 1 4.351 0.487 5.462 1.00 0.00 H +HETATM 562 X067 DMP F 1 5.575 1.677 6.656 1.00 0.00 C +HETATM 563 X068 DMP F 1 6.496 1.339 6.171 1.00 0.00 H +HETATM 564 X069 DMP F 1 5.766 1.850 7.782 1.00 0.00 H +HETATM 565 X070 DMP F 1 5.186 3.014 5.992 1.00 0.00 C +HETATM 566 X071 DMP F 1 5.701 3.798 6.391 1.00 0.00 H +HETATM 567 X072 DMP F 1 4.090 3.219 6.174 1.00 0.00 H +HETATM 568 X073 DMP F 1 5.382 2.977 4.503 1.00 0.00 C +HETATM 569 X074 DMP F 1 4.701 2.148 4.175 1.00 0.00 H +HETATM 570 X075 DMP F 1 6.394 2.647 4.233 1.00 0.00 H +HETATM 571 X076 DMP F 1 5.173 4.281 3.752 1.00 0.00 C +HETATM 572 X077 DMP F 1 6.141 4.752 3.530 1.00 0.00 H +HETATM 573 X078 DMP F 1 4.568 5.004 4.285 1.00 0.00 H +HETATM 574 X079 DMP F 1 4.671 4.032 2.367 1.00 0.00 C +HETATM 575 X080 DMP F 1 3.880 3.262 2.417 1.00 0.00 H +HETATM 576 X081 DMP F 1 5.527 3.692 1.759 1.00 0.00 H +HETATM 577 X082 DMP F 1 3.941 5.285 1.774 1.00 0.00 C +HETATM 578 X083 DMP F 1 4.628 6.052 1.641 1.00 0.00 H +HETATM 579 X084 DMP F 1 3.125 5.548 2.443 1.00 0.00 H +HETATM 580 X085 DMP F 1 3.316 5.023 0.316 1.00 0.00 C +HETATM 581 X086 DMP F 1 2.919 5.988 -0.018 1.00 0.00 H +HETATM 582 X087 DMP F 1 2.460 4.387 0.357 1.00 0.00 H +HETATM 583 X088 DMP F 1 4.360 4.407 -0.630 1.00 0.00 C +HETATM 584 X089 DMP F 1 5.157 5.161 -0.722 1.00 0.00 H +HETATM 585 X090 DMP F 1 4.883 3.429 -0.319 1.00 0.00 H +HETATM 586 X091 DMP F 1 3.756 4.183 -2.066 1.00 0.00 C +HETATM 587 X092 DMP F 1 3.696 5.118 -2.545 1.00 0.00 H +HETATM 588 X093 DMP F 1 2.731 3.806 -2.036 1.00 0.00 H +HETATM 589 X094 DMP F 1 4.736 3.404 -2.905 1.00 0.00 C +HETATM 590 X095 DMP F 1 5.493 4.148 -3.236 1.00 0.00 H +HETATM 591 X096 DMP F 1 5.239 2.608 -2.304 1.00 0.00 H +HETATM 592 X097 DMP F 1 4.072 2.885 -4.154 1.00 0.00 C +HETATM 593 X098 DMP F 1 3.300 2.206 -3.868 1.00 0.00 H +HETATM 594 X099 DMP F 1 3.498 3.590 -4.747 1.00 0.00 H +TER 595 DMP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 DLP A 1 -6.185 -6.603 7.119 1.00 0.00 H +HETATM 2 X001 DLP A 1 -5.970 -5.636 6.800 1.00 0.00 C +HETATM 3 X002 DLP A 1 -5.104 -5.318 7.358 1.00 0.00 H +HETATM 4 X003 DLP A 1 -6.943 -5.106 7.052 1.00 0.00 H +HETATM 5 X004 DLP A 1 -5.683 -5.568 5.324 1.00 0.00 C +HETATM 6 X005 DLP A 1 -6.478 -5.952 4.769 1.00 0.00 H +HETATM 7 X006 DLP A 1 -4.849 -6.195 5.069 1.00 0.00 H +HETATM 8 X007 DLP A 1 -5.595 -4.193 4.690 1.00 0.00 C +HETATM 9 X008 DLP A 1 -4.988 -3.642 5.306 1.00 0.00 H +HETATM 10 X009 DLP A 1 -6.572 -3.691 4.825 1.00 0.00 H +HETATM 11 X010 DLP A 1 -5.127 -4.196 3.252 1.00 0.00 C +HETATM 12 X011 DLP A 1 -4.069 -4.483 3.277 1.00 0.00 H +HETATM 13 X012 DLP A 1 -5.187 -3.152 2.765 1.00 0.00 H +HETATM 14 X013 DLP A 1 -5.769 -5.201 2.282 1.00 0.00 C +HETATM 15 X014 DLP A 1 -6.830 -5.178 2.454 1.00 0.00 H +HETATM 16 X015 DLP A 1 -5.347 -6.158 2.582 1.00 0.00 H +HETATM 17 X016 DLP A 1 -5.439 -4.846 0.821 1.00 0.00 C +HETATM 18 X017 DLP A 1 -4.375 -5.134 0.661 1.00 0.00 H +HETATM 19 X018 DLP A 1 -5.550 -3.773 0.672 1.00 0.00 H +HETATM 20 X019 DLP A 1 -6.166 -5.630 -0.252 1.00 0.00 C +HETATM 21 X020 DLP A 1 -5.783 -6.651 -0.150 1.00 0.00 H +HETATM 22 X021 DLP A 1 -5.714 -5.282 -1.207 1.00 0.00 H +HETATM 23 X022 DLP A 1 -7.738 -5.599 -0.352 1.00 0.00 C +HETATM 24 X023 DLP A 1 -8.103 -5.911 0.621 1.00 0.00 H +HETATM 25 X024 DLP A 1 -8.046 -6.361 -1.104 1.00 0.00 H +HETATM 26 X025 DLP A 1 -8.348 -4.313 -0.971 1.00 0.00 C +HETATM 27 X026 DLP A 1 -9.446 -4.469 -0.971 1.00 0.00 H +HETATM 28 X027 DLP A 1 -8.116 -4.228 -2.086 1.00 0.00 H +HETATM 29 X028 DLP A 1 -8.121 -2.969 -0.277 1.00 0.00 C +HETATM 30 X029 DLP A 1 -8.756 -2.263 -0.778 1.00 0.00 H +HETATM 31 X030 DLP A 1 -7.100 -2.551 -0.451 1.00 0.00 H +HETATM 32 X031 DLP A 1 -8.525 -2.911 1.196 1.00 0.00 C +HETATM 33 X032 DLP A 1 -8.080 -2.026 1.613 1.00 0.00 H +HETATM 34 X033 DLP A 1 -8.072 -3.724 1.778 1.00 0.00 H +HETATM 35 X034 DLP A 1 -10.077 -2.967 1.376 1.00 0.00 C +HETATM 36 X035 DLP A 1 -10.642 -3.955 1.858 1.00 0.00 O +HETATM 37 X036 DLP A 1 -10.803 -1.890 1.105 1.00 0.00 O +HETATM 38 X037 DLP A 1 -10.324 -0.548 0.882 1.00 0.00 C +HETATM 39 X038 DLP A 1 -11.120 -0.009 0.380 1.00 0.00 H +HETATM 40 X039 DLP A 1 -9.449 -0.450 0.233 1.00 0.00 H +HETATM 41 X040 DLP A 1 -10.035 0.222 2.170 1.00 0.00 C +HETATM 42 X041 DLP A 1 -11.032 0.544 2.519 1.00 0.00 H +HETATM 43 X042 DLP A 1 -9.220 1.492 1.881 1.00 0.00 C +HETATM 44 X043 DLP A 1 -9.488 1.691 0.800 1.00 0.00 H +HETATM 45 X044 DLP A 1 -8.114 1.263 1.881 1.00 0.00 H +HETATM 46 X045 DLP A 1 -9.661 2.581 2.559 1.00 0.00 O +HETATM 47 X046 DLP A 1 -8.874 3.913 2.667 1.00 0.00 P +HETATM 48 X047 DLP A 1 -9.151 4.508 1.371 1.00 0.00 O +HETATM 49 X048 DLP A 1 -8.164 4.471 1.377 1.00 0.00 H +HETATM 50 X049 DLP A 1 -7.464 3.673 2.447 1.00 0.00 O +HETATM 51 X050 DLP A 1 -9.385 4.788 3.716 1.00 0.00 O +HETATM 52 X051 DLP A 1 -9.363 -0.652 3.152 1.00 0.00 O +HETATM 53 X052 DLP A 1 -9.368 -0.520 4.454 1.00 0.00 C +HETATM 54 X053 DLP A 1 -9.050 -1.480 5.156 1.00 0.00 O +HETATM 55 X054 DLP A 1 -2.535 -2.326 8.120 1.00 0.00 H +HETATM 56 X055 DLP A 1 -3.047 -2.160 7.206 1.00 0.00 C +HETATM 57 X056 DLP A 1 -3.742 -2.964 6.947 1.00 0.00 H +HETATM 58 X057 DLP A 1 -2.299 -2.157 6.505 1.00 0.00 H +HETATM 59 X058 DLP A 1 -3.777 -0.842 7.428 1.00 0.00 C +HETATM 60 X059 DLP A 1 -4.434 -0.824 8.314 1.00 0.00 H +HETATM 61 X060 DLP A 1 -4.551 -0.619 6.660 1.00 0.00 H +HETATM 62 X061 DLP A 1 -2.793 0.359 7.608 1.00 0.00 C +HETATM 63 X062 DLP A 1 -1.994 0.378 6.880 1.00 0.00 H +HETATM 64 X063 DLP A 1 -2.333 0.259 8.628 1.00 0.00 H +HETATM 65 X064 DLP A 1 -3.375 1.753 7.497 1.00 0.00 C +HETATM 66 X065 DLP A 1 -3.084 2.370 8.393 1.00 0.00 H +HETATM 67 X066 DLP A 1 -4.345 1.636 7.896 1.00 0.00 H +HETATM 68 X067 DLP A 1 -3.345 2.325 6.111 1.00 0.00 C +HETATM 69 X068 DLP A 1 -3.647 1.573 5.397 1.00 0.00 H +HETATM 70 X069 DLP A 1 -2.304 2.601 5.901 1.00 0.00 H +HETATM 71 X070 DLP A 1 -4.198 3.607 5.995 1.00 0.00 C +HETATM 72 X071 DLP A 1 -3.747 4.321 5.300 1.00 0.00 H +HETATM 73 X072 DLP A 1 -4.185 4.321 6.839 1.00 0.00 H +HETATM 74 X073 DLP A 1 -5.628 3.382 5.644 1.00 0.00 C +HETATM 75 X074 DLP A 1 -5.673 2.692 4.848 1.00 0.00 H +HETATM 76 X075 DLP A 1 -5.923 4.292 5.221 1.00 0.00 H +HETATM 77 X076 DLP A 1 -6.670 2.954 6.708 1.00 0.00 C +HETATM 78 X077 DLP A 1 -6.310 2.002 7.100 1.00 0.00 H +HETATM 79 X078 DLP A 1 -6.738 3.714 7.540 1.00 0.00 H +HETATM 80 X079 DLP A 1 -8.110 2.656 6.238 1.00 0.00 C +HETATM 81 X080 DLP A 1 -8.538 3.569 5.775 1.00 0.00 H +HETATM 82 X081 DLP A 1 -8.708 2.552 7.115 1.00 0.00 H +HETATM 83 X082 DLP A 1 -8.207 1.440 5.272 1.00 0.00 C +HETATM 84 X083 DLP A 1 -7.715 1.726 4.336 1.00 0.00 H +HETATM 85 X084 DLP A 1 -7.670 0.572 5.694 1.00 0.00 H +HETATM 86 X085 DLP A 1 -9.605 0.832 5.108 1.00 0.00 C +HETATM 87 X086 DLP A 1 -10.172 0.685 6.049 1.00 0.00 H +HETATM 88 X087 DLP A 1 -10.237 1.444 4.463 1.00 0.00 H +TER 89 DLP A 1 +HETATM 90 X000 DLP B 1 -4.781 7.638 -0.096 1.00 0.00 H +HETATM 91 X001 DLP B 1 -5.022 7.439 0.924 1.00 0.00 C +HETATM 92 X002 DLP B 1 -5.053 8.345 1.502 1.00 0.00 H +HETATM 93 X003 DLP B 1 -4.185 6.885 1.354 1.00 0.00 H +HETATM 94 X004 DLP B 1 -6.185 6.503 1.052 1.00 0.00 C +HETATM 95 X005 DLP B 1 -7.149 6.885 0.557 1.00 0.00 H +HETATM 96 X006 DLP B 1 -6.596 6.270 2.069 1.00 0.00 H +HETATM 97 X007 DLP B 1 -5.896 5.206 0.203 1.00 0.00 C +HETATM 98 X008 DLP B 1 -6.884 4.678 0.181 1.00 0.00 H +HETATM 99 X009 DLP B 1 -5.215 4.523 0.633 1.00 0.00 H +HETATM 100 X010 DLP B 1 -5.758 5.448 -1.275 1.00 0.00 C +HETATM 101 X011 DLP B 1 -5.569 6.485 -1.624 1.00 0.00 H +HETATM 102 X012 DLP B 1 -6.743 5.246 -1.776 1.00 0.00 H +HETATM 103 X013 DLP B 1 -4.804 4.470 -1.930 1.00 0.00 C +HETATM 104 X014 DLP B 1 -5.072 3.458 -1.639 1.00 0.00 H +HETATM 105 X015 DLP B 1 -4.915 4.566 -3.006 1.00 0.00 H +HETATM 106 X016 DLP B 1 -3.347 4.835 -1.657 1.00 0.00 C +HETATM 107 X017 DLP B 1 -3.366 5.500 -0.721 1.00 0.00 H +HETATM 108 X018 DLP B 1 -3.010 5.612 -2.302 1.00 0.00 H +HETATM 109 X019 DLP B 1 -2.436 3.578 -1.474 1.00 0.00 C +HETATM 110 X020 DLP B 1 -2.940 2.864 -0.794 1.00 0.00 H +HETATM 111 X021 DLP B 1 -1.529 3.897 -0.937 1.00 0.00 H +HETATM 112 X022 DLP B 1 -2.163 2.854 -2.777 1.00 0.00 C +HETATM 113 X023 DLP B 1 -1.147 2.536 -2.937 1.00 0.00 H +HETATM 114 X024 DLP B 1 -2.308 3.546 -3.539 1.00 0.00 H +HETATM 115 X025 DLP B 1 -3.067 1.666 -3.012 1.00 0.00 C +HETATM 116 X026 DLP B 1 -4.134 1.851 -2.780 1.00 0.00 H +HETATM 117 X027 DLP B 1 -2.848 0.843 -2.341 1.00 0.00 H +HETATM 118 X028 DLP B 1 -2.948 1.047 -4.350 1.00 0.00 C +HETATM 119 X029 DLP B 1 -3.671 0.310 -4.399 1.00 0.00 H +HETATM 120 X030 DLP B 1 -2.065 0.417 -4.434 1.00 0.00 H +HETATM 121 X031 DLP B 1 -3.145 2.049 -5.517 1.00 0.00 C +HETATM 122 X032 DLP B 1 -3.824 2.839 -5.153 1.00 0.00 H +HETATM 123 X033 DLP B 1 -2.266 2.550 -5.874 1.00 0.00 H +HETATM 124 X034 DLP B 1 -3.769 1.481 -6.769 1.00 0.00 C +HETATM 125 X035 DLP B 1 -4.313 2.208 -7.582 1.00 0.00 O +HETATM 126 X036 DLP B 1 -3.696 0.169 -6.843 1.00 0.00 O +HETATM 127 X037 DLP B 1 -4.656 -0.617 -7.595 1.00 0.00 C +HETATM 128 X038 DLP B 1 -4.237 -1.499 -7.760 1.00 0.00 H +HETATM 129 X039 DLP B 1 -4.984 -0.069 -8.525 1.00 0.00 H +HETATM 130 X040 DLP B 1 -5.950 -0.751 -6.776 1.00 0.00 C +HETATM 131 X041 DLP B 1 -5.706 -1.059 -5.788 1.00 0.00 H +HETATM 132 X042 DLP B 1 -6.877 -1.877 -7.245 1.00 0.00 C +HETATM 133 X043 DLP B 1 -6.395 -2.813 -7.219 1.00 0.00 H +HETATM 134 X044 DLP B 1 -7.179 -1.629 -8.249 1.00 0.00 H +HETATM 135 X045 DLP B 1 -7.987 -1.879 -6.410 1.00 0.00 O +HETATM 136 X046 DLP B 1 -8.102 -2.876 -5.100 1.00 0.00 P +HETATM 137 X047 DLP B 1 -7.000 -2.487 -4.124 1.00 0.00 O +HETATM 138 X048 DLP B 1 -5.902 -3.329 -4.002 1.00 0.00 C +HETATM 139 X049 DLP B 1 -5.428 -3.540 -4.991 1.00 0.00 H +HETATM 140 X050 DLP B 1 -6.196 -4.223 -3.353 1.00 0.00 H +HETATM 141 X051 DLP B 1 -4.880 -2.478 -3.179 1.00 0.00 C +HETATM 142 X052 DLP B 1 -5.352 -2.123 -2.300 1.00 0.00 H +HETATM 143 X053 DLP B 1 -4.812 -1.566 -3.825 1.00 0.00 H +HETATM 144 X054 DLP B 1 -3.478 -2.875 -2.981 1.00 0.00 N +HETATM 145 X055 DLP B 1 -2.818 -3.241 -4.217 1.00 0.00 C +HETATM 146 X056 DLP B 1 -2.719 -2.417 -4.824 1.00 0.00 H +HETATM 147 X057 DLP B 1 -3.270 -4.112 -4.711 1.00 0.00 H +HETATM 148 X058 DLP B 1 -1.812 -3.510 -4.026 1.00 0.00 H +HETATM 149 X059 DLP B 1 -2.610 -1.817 -2.391 1.00 0.00 C +HETATM 150 X060 DLP B 1 -3.053 -1.299 -1.559 1.00 0.00 H +HETATM 151 X061 DLP B 1 -2.266 -1.091 -3.096 1.00 0.00 H +HETATM 152 X062 DLP B 1 -1.705 -2.295 -1.984 1.00 0.00 H +HETATM 153 X063 DLP B 1 -3.503 -3.976 -2.034 1.00 0.00 C +HETATM 154 X064 DLP B 1 -3.979 -3.618 -1.133 1.00 0.00 H +HETATM 155 X065 DLP B 1 -2.463 -4.354 -1.831 1.00 0.00 H +HETATM 156 X066 DLP B 1 -4.174 -4.751 -2.381 1.00 0.00 H +HETATM 157 X067 DLP B 1 -7.724 -4.224 -5.553 1.00 0.00 O +HETATM 158 X068 DLP B 1 -9.360 -2.638 -4.354 1.00 0.00 O +HETATM 159 X069 DLP B 1 -6.709 0.510 -6.768 1.00 0.00 O +HETATM 160 X070 DLP B 1 -6.694 1.266 -5.676 1.00 0.00 C +HETATM 161 X071 DLP B 1 -6.018 1.004 -4.681 1.00 0.00 O +HETATM 162 X072 DLP B 1 -6.237 -1.290 4.624 1.00 0.00 H +HETATM 163 X073 DLP B 1 -5.609 -0.619 4.025 1.00 0.00 C +HETATM 164 X074 DLP B 1 -4.548 -0.816 4.252 1.00 0.00 H +HETATM 165 X075 DLP B 1 -5.643 0.358 4.445 1.00 0.00 H +HETATM 166 X076 DLP B 1 -6.032 -0.486 2.586 1.00 0.00 C +HETATM 167 X077 DLP B 1 -7.131 -0.337 2.604 1.00 0.00 H +HETATM 168 X078 DLP B 1 -5.923 -1.454 2.101 1.00 0.00 H +HETATM 169 X079 DLP B 1 -5.375 0.677 1.783 1.00 0.00 C +HETATM 170 X080 DLP B 1 -4.320 0.629 2.154 1.00 0.00 H +HETATM 171 X081 DLP B 1 -5.710 1.702 2.153 1.00 0.00 H +HETATM 172 X082 DLP B 1 -5.349 0.469 0.251 1.00 0.00 C +HETATM 173 X083 DLP B 1 -4.935 -0.559 0.039 1.00 0.00 H +HETATM 174 X084 DLP B 1 -4.678 1.250 -0.194 1.00 0.00 H +HETATM 175 X085 DLP B 1 -6.717 0.679 -0.299 1.00 0.00 C +HETATM 176 X086 DLP B 1 -7.061 1.723 -0.046 1.00 0.00 H +HETATM 177 X087 DLP B 1 -7.412 -0.128 0.161 1.00 0.00 H +HETATM 178 X088 DLP B 1 -6.784 0.412 -1.754 1.00 0.00 C +HETATM 179 X089 DLP B 1 -5.809 0.630 -2.139 1.00 0.00 H +HETATM 180 X090 DLP B 1 -6.839 -0.670 -1.778 1.00 0.00 H +HETATM 181 X091 DLP B 1 -8.091 0.982 -2.317 1.00 0.00 C +HETATM 182 X092 DLP B 1 -8.930 0.820 -1.654 1.00 0.00 H +HETATM 183 X093 DLP B 1 -8.274 0.493 -3.264 1.00 0.00 H +HETATM 184 X094 DLP B 1 -7.919 2.532 -2.571 1.00 0.00 C +HETATM 185 X095 DLP B 1 -7.972 3.159 -1.709 1.00 0.00 H +HETATM 186 X096 DLP B 1 -6.958 2.706 -3.022 1.00 0.00 H +HETATM 187 X097 DLP B 1 -8.837 3.128 -3.624 1.00 0.00 C +HETATM 188 X098 DLP B 1 -8.683 4.215 -3.699 1.00 0.00 H +HETATM 189 X099 DLP B 1 -9.760 2.908 -3.154 1.00 0.00 H +HETATM 190 X100 DLP B 1 -8.840 2.455 -4.947 1.00 0.00 C +HETATM 191 X101 DLP B 1 -9.154 1.386 -4.877 1.00 0.00 H +HETATM 192 X102 DLP B 1 -9.609 2.917 -5.590 1.00 0.00 H +HETATM 193 X103 DLP B 1 -7.557 2.540 -5.724 1.00 0.00 C +HETATM 194 X104 DLP B 1 -6.987 3.415 -5.297 1.00 0.00 H +HETATM 195 X105 DLP B 1 -7.832 2.709 -6.774 1.00 0.00 H +TER 196 DLP B 1 +HETATM 197 X000 DLP C 1 2.746 9.703 -0.586 1.00 0.00 H +HETATM 198 X001 DLP C 1 3.055 9.965 0.415 1.00 0.00 C +HETATM 199 X002 DLP C 1 2.391 9.380 1.093 1.00 0.00 H +HETATM 200 X003 DLP C 1 2.918 10.973 0.737 1.00 0.00 H +HETATM 201 X004 DLP C 1 4.494 9.440 0.541 1.00 0.00 C +HETATM 202 X005 DLP C 1 4.652 9.200 1.593 1.00 0.00 H +HETATM 203 X006 DLP C 1 5.152 10.244 0.507 1.00 0.00 H +HETATM 204 X007 DLP C 1 4.878 8.252 -0.438 1.00 0.00 C +HETATM 205 X008 DLP C 1 3.918 7.864 -0.860 1.00 0.00 H +HETATM 206 X009 DLP C 1 5.532 7.454 -0.017 1.00 0.00 H +HETATM 207 X010 DLP C 1 5.621 8.866 -1.734 1.00 0.00 C +HETATM 208 X011 DLP C 1 6.605 9.157 -1.377 1.00 0.00 H +HETATM 209 X012 DLP C 1 5.137 9.738 -2.146 1.00 0.00 H +HETATM 210 X013 DLP C 1 5.789 7.903 -2.849 1.00 0.00 C +HETATM 211 X014 DLP C 1 6.342 6.989 -2.541 1.00 0.00 H +HETATM 212 X015 DLP C 1 6.539 8.395 -3.463 1.00 0.00 H +HETATM 213 X016 DLP C 1 4.480 7.473 -3.582 1.00 0.00 C +HETATM 214 X017 DLP C 1 3.962 8.326 -4.021 1.00 0.00 H +HETATM 215 X018 DLP C 1 3.827 7.117 -2.801 1.00 0.00 H +HETATM 216 X019 DLP C 1 4.677 6.482 -4.712 1.00 0.00 C +HETATM 217 X020 DLP C 1 5.100 5.603 -4.245 1.00 0.00 H +HETATM 218 X021 DLP C 1 5.383 6.758 -5.411 1.00 0.00 H +HETATM 219 X022 DLP C 1 3.445 6.196 -5.438 1.00 0.00 C +HETATM 220 X023 DLP C 1 3.137 7.168 -5.822 1.00 0.00 H +HETATM 221 X024 DLP C 1 2.615 5.897 -4.838 1.00 0.00 H +HETATM 222 X025 DLP C 1 3.620 5.342 -6.666 1.00 0.00 C +HETATM 223 X026 DLP C 1 3.131 4.396 -6.583 1.00 0.00 H +HETATM 224 X027 DLP C 1 4.656 5.117 -6.780 1.00 0.00 H +HETATM 225 X028 DLP C 1 3.069 6.019 -7.889 1.00 0.00 C +HETATM 226 X029 DLP C 1 3.834 6.744 -8.177 1.00 0.00 H +HETATM 227 X030 DLP C 1 2.099 6.507 -7.679 1.00 0.00 H +HETATM 228 X031 DLP C 1 2.943 5.022 -9.042 1.00 0.00 C +HETATM 229 X032 DLP C 1 2.680 5.437 -9.970 1.00 0.00 H +HETATM 230 X033 DLP C 1 3.854 4.424 -9.167 1.00 0.00 H +HETATM 231 X034 DLP C 1 1.802 4.072 -8.878 1.00 0.00 C +HETATM 232 X035 DLP C 1 0.649 4.406 -9.085 1.00 0.00 O +HETATM 233 X036 DLP C 1 2.189 2.869 -8.452 1.00 0.00 O +HETATM 234 X037 DLP C 1 1.183 1.891 -8.000 1.00 0.00 C +HETATM 235 X038 DLP C 1 1.591 0.884 -8.255 1.00 0.00 H +HETATM 236 X039 DLP C 1 0.153 2.068 -8.414 1.00 0.00 H +HETATM 237 X040 DLP C 1 1.010 2.205 -6.514 1.00 0.00 C +HETATM 238 X041 DLP C 1 1.882 2.215 -5.884 1.00 0.00 H +HETATM 239 X042 DLP C 1 0.172 1.086 -5.884 1.00 0.00 C +HETATM 240 X043 DLP C 1 -0.779 1.014 -6.368 1.00 0.00 H +HETATM 241 X044 DLP C 1 0.001 1.378 -4.805 1.00 0.00 H +HETATM 242 X045 DLP C 1 0.843 -0.170 -5.954 1.00 0.00 O +HETATM 243 X046 DLP C 1 -0.042 -1.505 -5.650 1.00 0.00 P +HETATM 244 X047 DLP C 1 0.952 -2.690 -5.862 1.00 0.00 O +HETATM 245 X048 DLP C 1 1.337 -3.169 -7.153 1.00 0.00 C +HETATM 246 X049 DLP C 1 1.255 -2.286 -7.842 1.00 0.00 H +HETATM 247 X050 DLP C 1 0.684 -3.912 -7.612 1.00 0.00 H +HETATM 248 X051 DLP C 1 2.727 -3.716 -7.009 1.00 0.00 C +HETATM 249 X052 DLP C 1 3.065 -4.314 -7.911 1.00 0.00 H +HETATM 250 X053 DLP C 1 3.382 -2.924 -6.914 1.00 0.00 H +HETATM 251 X054 DLP C 1 2.827 -4.597 -5.764 1.00 0.00 N +HETATM 252 X055 DLP C 1 2.445 -5.614 -5.828 1.00 0.00 H +HETATM 253 X056 DLP C 1 3.773 -4.637 -5.377 1.00 0.00 H +HETATM 254 X057 DLP C 1 2.212 -4.145 -5.027 1.00 0.00 H +HETATM 255 X058 DLP C 1 -1.154 -1.618 -6.612 1.00 0.00 O +HETATM 256 X059 DLP C 1 -0.408 -1.374 -4.209 1.00 0.00 O +HETATM 257 X060 DLP C 1 0.412 3.490 -6.282 1.00 0.00 O +HETATM 258 X061 DLP C 1 0.416 4.193 -5.096 1.00 0.00 C +HETATM 259 X062 DLP C 1 1.037 3.787 -4.145 1.00 0.00 O +HETATM 260 X063 DLP C 1 -3.245 2.338 2.638 1.00 0.00 H +HETATM 261 X064 DLP C 1 -3.240 3.445 2.447 1.00 0.00 C +HETATM 262 X065 DLP C 1 -4.189 3.791 2.854 1.00 0.00 H +HETATM 263 X066 DLP C 1 -3.299 3.560 1.325 1.00 0.00 H +HETATM 264 X067 DLP C 1 -2.008 4.122 3.042 1.00 0.00 C +HETATM 265 X068 DLP C 1 -1.258 3.737 2.345 1.00 0.00 H +HETATM 266 X069 DLP C 1 -1.814 3.630 3.992 1.00 0.00 H +HETATM 267 X070 DLP C 1 -2.063 5.630 2.924 1.00 0.00 C +HETATM 268 X071 DLP C 1 -1.498 6.109 3.724 1.00 0.00 H +HETATM 269 X072 DLP C 1 -3.093 6.039 2.887 1.00 0.00 H +HETATM 270 X073 DLP C 1 -1.410 6.237 1.737 1.00 0.00 C +HETATM 271 X074 DLP C 1 -1.888 7.209 1.610 1.00 0.00 H +HETATM 272 X075 DLP C 1 -1.532 5.647 0.793 1.00 0.00 H +HETATM 273 X076 DLP C 1 0.135 6.362 1.843 1.00 0.00 C +HETATM 274 X077 DLP C 1 0.534 5.324 1.784 1.00 0.00 H +HETATM 275 X078 DLP C 1 0.549 6.722 2.818 1.00 0.00 H +HETATM 276 X079 DLP C 1 0.510 7.280 0.595 1.00 0.00 C +HETATM 277 X080 DLP C 1 0.164 8.321 0.753 1.00 0.00 H +HETATM 278 X081 DLP C 1 1.572 7.436 0.546 1.00 0.00 H +HETATM 279 X082 DLP C 1 0.345 6.733 -0.841 1.00 0.00 C +HETATM 280 X083 DLP C 1 -0.685 6.368 -0.959 1.00 0.00 H +HETATM 281 X084 DLP C 1 0.905 5.849 -0.991 1.00 0.00 H +HETATM 282 X085 DLP C 1 0.780 7.698 -1.934 1.00 0.00 C +HETATM 283 X086 DLP C 1 0.062 8.522 -2.017 1.00 0.00 H +HETATM 284 X087 DLP C 1 1.736 8.084 -1.685 1.00 0.00 H +HETATM 285 X088 DLP C 1 0.753 6.980 -3.295 1.00 0.00 C +HETATM 286 X089 DLP C 1 1.549 6.242 -3.276 1.00 0.00 H +HETATM 287 X090 DLP C 1 0.943 7.777 -3.941 1.00 0.00 H +HETATM 288 X091 DLP C 1 -0.513 6.180 -3.681 1.00 0.00 C +HETATM 289 X092 DLP C 1 -0.660 5.399 -2.936 1.00 0.00 H +HETATM 290 X093 DLP C 1 -1.337 6.892 -3.578 1.00 0.00 H +HETATM 291 X094 DLP C 1 -0.538 5.432 -5.066 1.00 0.00 C +HETATM 292 X095 DLP C 1 -0.244 6.045 -5.979 1.00 0.00 H +HETATM 293 X096 DLP C 1 -1.458 4.957 -5.292 1.00 0.00 H +TER 294 DLP C 1 +HETATM 295 X000 DLP D 1 -2.594 0.038 3.266 1.00 0.00 H +HETATM 296 X001 DLP D 1 -1.996 -0.540 4.001 1.00 0.00 C +HETATM 297 X002 DLP D 1 -2.355 -0.352 4.995 1.00 0.00 H +HETATM 298 X003 DLP D 1 -1.004 -0.160 3.878 1.00 0.00 H +HETATM 299 X004 DLP D 1 -2.000 -2.023 3.625 1.00 0.00 C +HETATM 300 X005 DLP D 1 -3.030 -2.343 3.803 1.00 0.00 H +HETATM 301 X006 DLP D 1 -1.340 -2.540 4.285 1.00 0.00 H +HETATM 302 X007 DLP D 1 -1.635 -2.408 2.177 1.00 0.00 C +HETATM 303 X008 DLP D 1 -1.657 -3.477 2.018 1.00 0.00 H +HETATM 304 X009 DLP D 1 -0.558 -2.297 2.052 1.00 0.00 H +HETATM 305 X010 DLP D 1 -2.437 -1.804 1.036 1.00 0.00 C +HETATM 306 X011 DLP D 1 -3.541 -1.989 1.194 1.00 0.00 H +HETATM 307 X012 DLP D 1 -2.286 -2.415 0.161 1.00 0.00 H +HETATM 308 X013 DLP D 1 -2.106 -0.322 0.620 1.00 0.00 C +HETATM 309 X014 DLP D 1 -2.488 0.418 1.316 1.00 0.00 H +HETATM 310 X015 DLP D 1 -2.484 0.059 -0.321 1.00 0.00 H +HETATM 311 X016 DLP D 1 -0.680 0.058 0.452 1.00 0.00 C +HETATM 312 X017 DLP D 1 0.014 -0.055 1.348 1.00 0.00 H +HETATM 313 X018 DLP D 1 -0.315 -0.602 -0.336 1.00 0.00 H +HETATM 314 X019 DLP D 1 -0.484 1.481 -0.056 1.00 0.00 C +HETATM 315 X020 DLP D 1 -1.056 2.301 0.524 1.00 0.00 H +HETATM 316 X021 DLP D 1 -0.985 1.613 -0.971 1.00 0.00 H +HETATM 317 X022 DLP D 1 1.009 1.913 -0.136 1.00 0.00 C +HETATM 318 X023 DLP D 1 1.363 2.168 0.878 1.00 0.00 H +HETATM 319 X024 DLP D 1 1.133 2.907 -0.597 1.00 0.00 H +HETATM 320 X025 DLP D 1 1.991 0.914 -0.856 1.00 0.00 C +HETATM 321 X026 DLP D 1 2.152 0.024 -0.213 1.00 0.00 H +HETATM 322 X027 DLP D 1 3.006 1.314 -0.635 1.00 0.00 H +HETATM 323 X028 DLP D 1 1.609 0.738 -2.330 1.00 0.00 C +HETATM 324 X029 DLP D 1 1.727 1.721 -2.762 1.00 0.00 H +HETATM 325 X030 DLP D 1 0.561 0.537 -2.357 1.00 0.00 H +HETATM 326 X031 DLP D 1 2.403 -0.285 -3.023 1.00 0.00 C +HETATM 327 X032 DLP D 1 2.260 -0.330 -4.070 1.00 0.00 H +HETATM 328 X033 DLP D 1 3.511 -0.099 -2.895 1.00 0.00 H +HETATM 329 X034 DLP D 1 2.303 -1.666 -2.453 1.00 0.00 C +HETATM 330 X035 DLP D 1 3.148 -2.511 -2.647 1.00 0.00 O +HETATM 331 X036 DLP D 1 1.278 -1.896 -1.571 1.00 0.00 O +HETATM 332 X037 DLP D 1 1.215 -3.010 -0.639 1.00 0.00 C +HETATM 333 X038 DLP D 1 0.203 -2.842 -0.161 1.00 0.00 H +HETATM 334 X039 DLP D 1 2.003 -2.843 0.055 1.00 0.00 H +HETATM 335 X040 DLP D 1 1.158 -4.436 -1.322 1.00 0.00 C +HETATM 336 X041 DLP D 1 2.192 -4.729 -1.634 1.00 0.00 H +HETATM 337 X042 DLP D 1 0.341 -4.591 -2.627 1.00 0.00 C +HETATM 338 X043 DLP D 1 0.087 -3.588 -2.949 1.00 0.00 H +HETATM 339 X044 DLP D 1 -0.649 -4.964 -2.439 1.00 0.00 H +HETATM 340 X045 DLP D 1 0.875 -5.267 -3.744 1.00 0.00 O +HETATM 341 X046 DLP D 1 1.284 -6.833 -3.676 1.00 0.00 P +HETATM 342 X047 DLP D 1 -0.028 -7.665 -3.682 1.00 0.00 O +HETATM 343 X048 DLP D 1 -0.886 -7.869 -4.796 1.00 0.00 C +HETATM 344 X049 DLP D 1 -1.411 -8.818 -4.633 1.00 0.00 H +HETATM 345 X050 DLP D 1 -0.206 -7.985 -5.692 1.00 0.00 H +HETATM 346 X051 DLP D 1 -2.044 -6.860 -5.084 1.00 0.00 C +HETATM 347 X052 DLP D 1 -2.624 -7.122 -5.960 1.00 0.00 H +HETATM 348 X053 DLP D 1 -1.454 -5.590 -5.248 1.00 0.00 O +HETATM 349 X054 DLP D 1 -0.824 -5.568 -4.495 1.00 0.00 H +HETATM 350 X055 DLP D 1 -2.950 -6.833 -3.899 1.00 0.00 C +HETATM 351 X056 DLP D 1 -3.721 -6.019 -3.922 1.00 0.00 H +HETATM 352 X057 DLP D 1 -3.384 -7.866 -3.791 1.00 0.00 H +HETATM 353 X058 DLP D 1 1.874 -7.033 -2.307 1.00 0.00 O +HETATM 354 X059 DLP D 1 2.116 -7.042 -4.864 1.00 0.00 O +HETATM 355 X060 DLP D 1 0.772 -5.417 -0.380 1.00 0.00 O +HETATM 356 X061 DLP D 1 -0.451 -5.488 0.141 1.00 0.00 C +HETATM 357 X062 DLP D 1 -1.257 -4.570 -0.026 1.00 0.00 O +HETATM 358 X063 DLP D 1 -2.312 -6.555 -2.625 1.00 0.00 O +HETATM 359 X064 DLP D 1 -1.922 -7.475 -2.321 1.00 0.00 H +HETATM 360 X065 DLP D 1 1.684 -0.755 7.585 1.00 0.00 H +HETATM 361 X066 DLP D 1 0.765 -1.320 7.258 1.00 0.00 C +HETATM 362 X067 DLP D 1 0.703 -1.196 6.224 1.00 0.00 H +HETATM 363 X068 DLP D 1 -0.086 -0.834 7.693 1.00 0.00 H +HETATM 364 X069 DLP D 1 0.895 -2.717 7.699 1.00 0.00 C +HETATM 365 X070 DLP D 1 -0.080 -3.279 7.647 1.00 0.00 H +HETATM 366 X071 DLP D 1 1.250 -2.703 8.719 1.00 0.00 H +HETATM 367 X072 DLP D 1 1.862 -3.548 6.883 1.00 0.00 C +HETATM 368 X073 DLP D 1 2.883 -3.087 6.858 1.00 0.00 H +HETATM 369 X074 DLP D 1 1.575 -3.709 5.874 1.00 0.00 H +HETATM 370 X075 DLP D 1 2.185 -4.882 7.460 1.00 0.00 C +HETATM 371 X076 DLP D 1 2.526 -4.657 8.450 1.00 0.00 H +HETATM 372 X077 DLP D 1 3.054 -5.242 6.939 1.00 0.00 H +HETATM 373 X078 DLP D 1 1.105 -5.983 7.446 1.00 0.00 C +HETATM 374 X079 DLP D 1 0.476 -5.741 8.345 1.00 0.00 H +HETATM 375 X080 DLP D 1 1.467 -6.920 7.742 1.00 0.00 H +HETATM 376 X081 DLP D 1 0.406 -6.204 6.079 1.00 0.00 C +HETATM 377 X082 DLP D 1 -0.110 -7.195 6.248 1.00 0.00 H +HETATM 378 X083 DLP D 1 1.137 -6.360 5.283 1.00 0.00 H +HETATM 379 X084 DLP D 1 -0.720 -5.168 5.728 1.00 0.00 C +HETATM 380 X085 DLP D 1 -0.270 -4.260 5.312 1.00 0.00 H +HETATM 381 X086 DLP D 1 -1.260 -4.892 6.601 1.00 0.00 H +HETATM 382 X087 DLP D 1 -1.621 -5.635 4.592 1.00 0.00 C +HETATM 383 X088 DLP D 1 -2.240 -6.509 4.885 1.00 0.00 H +HETATM 384 X089 DLP D 1 -2.410 -4.972 4.425 1.00 0.00 H +HETATM 385 X090 DLP D 1 -0.779 -5.955 3.314 1.00 0.00 C +HETATM 386 X091 DLP D 1 -0.029 -6.633 3.708 1.00 0.00 H +HETATM 387 X092 DLP D 1 -0.291 -5.087 2.854 1.00 0.00 H +HETATM 388 X093 DLP D 1 -1.613 -6.645 2.178 1.00 0.00 C +HETATM 389 X094 DLP D 1 -1.939 -7.640 2.458 1.00 0.00 H +HETATM 390 X095 DLP D 1 -2.530 -6.102 1.935 1.00 0.00 H +HETATM 391 X096 DLP D 1 -0.675 -6.753 0.923 1.00 0.00 C +HETATM 392 X097 DLP D 1 0.308 -7.128 1.214 1.00 0.00 H +HETATM 393 X098 DLP D 1 -1.187 -7.402 0.212 1.00 0.00 H +TER 394 DLP D 1 +HETATM 395 X000 DLP E 1 4.004 -0.637 -0.361 1.00 0.00 H +HETATM 396 X001 DLP E 1 5.038 -0.890 -0.499 1.00 0.00 C +HETATM 397 X002 DLP E 1 5.351 -0.704 -1.570 1.00 0.00 H +HETATM 398 X003 DLP E 1 5.214 -1.851 -0.214 1.00 0.00 H +HETATM 399 X004 DLP E 1 5.947 0.088 0.292 1.00 0.00 C +HETATM 400 X005 DLP E 1 5.662 1.095 -0.156 1.00 0.00 H +HETATM 401 X006 DLP E 1 7.005 -0.026 -0.019 1.00 0.00 H +HETATM 402 X007 DLP E 1 5.646 -0.017 1.762 1.00 0.00 C +HETATM 403 X008 DLP E 1 6.101 0.862 2.320 1.00 0.00 H +HETATM 404 X009 DLP E 1 4.618 0.092 1.805 1.00 0.00 H +HETATM 405 X010 DLP E 1 6.185 -1.308 2.420 1.00 0.00 C +HETATM 406 X011 DLP E 1 7.148 -1.405 2.047 1.00 0.00 H +HETATM 407 X012 DLP E 1 5.630 -2.144 2.015 1.00 0.00 H +HETATM 408 X013 DLP E 1 5.978 -1.320 3.953 1.00 0.00 C +HETATM 409 X014 DLP E 1 4.925 -1.449 4.265 1.00 0.00 H +HETATM 410 X015 DLP E 1 6.364 -0.340 4.239 1.00 0.00 H +HETATM 411 X016 DLP E 1 7.002 -2.340 4.611 1.00 0.00 C +HETATM 412 X017 DLP E 1 8.036 -2.018 4.621 1.00 0.00 H +HETATM 413 X018 DLP E 1 6.747 -2.402 5.686 1.00 0.00 H +HETATM 414 X019 DLP E 1 6.621 -3.795 4.338 1.00 0.00 C +HETATM 415 X020 DLP E 1 5.564 -3.923 4.014 1.00 0.00 H +HETATM 416 X021 DLP E 1 6.568 -4.419 5.229 1.00 0.00 H +HETATM 417 X022 DLP E 1 7.536 -4.433 3.256 1.00 0.00 C +HETATM 418 X023 DLP E 1 8.561 -4.534 3.651 1.00 0.00 H +HETATM 419 X024 DLP E 1 7.698 -3.655 2.494 1.00 0.00 H +HETATM 420 X025 DLP E 1 6.961 -5.838 2.834 1.00 0.00 C +HETATM 421 X026 DLP E 1 5.961 -5.580 2.472 1.00 0.00 H +HETATM 422 X027 DLP E 1 6.884 -6.521 3.647 1.00 0.00 H +HETATM 423 X028 DLP E 1 7.719 -6.640 1.756 1.00 0.00 C +HETATM 424 X029 DLP E 1 7.331 -7.668 1.505 1.00 0.00 H +HETATM 425 X030 DLP E 1 8.690 -6.969 2.129 1.00 0.00 H +HETATM 426 X031 DLP E 1 7.859 -5.943 0.419 1.00 0.00 C +HETATM 427 X032 DLP E 1 8.719 -5.230 0.544 1.00 0.00 H +HETATM 428 X033 DLP E 1 8.192 -6.701 -0.273 1.00 0.00 H +HETATM 429 X034 DLP E 1 6.513 -5.308 0.130 1.00 0.00 C +HETATM 430 X035 DLP E 1 6.275 -4.174 0.442 1.00 0.00 O +HETATM 431 X036 DLP E 1 5.714 -6.069 -0.574 1.00 0.00 O +HETATM 432 X037 DLP E 1 4.248 -5.858 -0.621 1.00 0.00 C +HETATM 433 X038 DLP E 1 3.957 -6.054 -1.612 1.00 0.00 H +HETATM 434 X039 DLP E 1 3.984 -4.834 -0.436 1.00 0.00 H +HETATM 435 X040 DLP E 1 3.542 -6.747 0.456 1.00 0.00 C +HETATM 436 X041 DLP E 1 2.442 -6.614 0.334 1.00 0.00 H +HETATM 437 X042 DLP E 1 3.922 -8.232 0.100 1.00 0.00 C +HETATM 438 X043 DLP E 1 4.931 -8.595 0.196 1.00 0.00 H +HETATM 439 X044 DLP E 1 3.671 -8.327 -0.923 1.00 0.00 H +HETATM 440 X045 DLP E 1 3.044 -9.015 0.940 1.00 0.00 O +HETATM 441 X046 DLP E 1 2.775 -10.569 0.681 1.00 0.00 P +HETATM 442 X047 DLP E 1 1.161 -10.747 0.793 1.00 0.00 O +HETATM 443 X048 DLP E 1 0.275 -9.904 0.029 1.00 0.00 C +HETATM 444 X049 DLP E 1 0.520 -8.840 0.021 1.00 0.00 H +HETATM 445 X050 DLP E 1 -0.721 -10.110 0.372 1.00 0.00 H +HETATM 446 X051 DLP E 1 0.366 -10.351 -1.483 1.00 0.00 C +HETATM 447 X052 DLP E 1 0.255 -11.413 -1.625 1.00 0.00 H +HETATM 448 X053 DLP E 1 1.516 -9.756 -2.266 1.00 0.00 N +HETATM 449 X054 DLP E 1 2.443 -10.115 -1.958 1.00 0.00 H +HETATM 450 X055 DLP E 1 1.420 -9.740 -3.307 1.00 0.00 H +HETATM 451 X056 DLP E 1 1.455 -8.741 -2.122 1.00 0.00 H +HETATM 452 X057 DLP E 1 -0.992 -10.038 -2.095 1.00 0.00 C +HETATM 453 X058 DLP E 1 3.409 -11.381 1.777 1.00 0.00 O +HETATM 454 X059 DLP E 1 3.129 -10.887 -0.687 1.00 0.00 O +HETATM 455 X060 DLP E 1 3.892 -6.534 1.882 1.00 0.00 O +HETATM 456 X061 DLP E 1 3.403 -5.577 2.731 1.00 0.00 C +HETATM 457 X062 DLP E 1 3.336 -5.726 3.944 1.00 0.00 O +HETATM 458 X063 DLP E 1 -1.307 -10.847 -2.912 1.00 0.00 O +HETATM 459 X064 DLP E 1 -1.806 -9.187 -1.622 1.00 0.00 O +HETATM 460 X065 DLP E 1 -0.640 2.070 8.722 1.00 0.00 H +HETATM 461 X066 DLP E 1 0.115 2.838 8.836 1.00 0.00 C +HETATM 462 X067 DLP E 1 1.015 2.208 9.058 1.00 0.00 H +HETATM 463 X068 DLP E 1 -0.094 3.512 9.669 1.00 0.00 H +HETATM 464 X069 DLP E 1 0.335 3.664 7.636 1.00 0.00 C +HETATM 465 X070 DLP E 1 1.158 4.371 7.813 1.00 0.00 H +HETATM 466 X071 DLP E 1 -0.600 4.144 7.547 1.00 0.00 H +HETATM 467 X072 DLP E 1 0.640 2.780 6.374 1.00 0.00 C +HETATM 468 X073 DLP E 1 -0.199 2.131 6.221 1.00 0.00 H +HETATM 469 X074 DLP E 1 1.576 2.220 6.363 1.00 0.00 H +HETATM 470 X075 DLP E 1 0.830 3.741 5.127 1.00 0.00 C +HETATM 471 X076 DLP E 1 1.358 4.689 5.226 1.00 0.00 H +HETATM 472 X077 DLP E 1 -0.115 4.041 4.800 1.00 0.00 H +HETATM 473 X078 DLP E 1 1.499 2.969 3.945 1.00 0.00 C +HETATM 474 X079 DLP E 1 2.569 2.750 4.180 1.00 0.00 H +HETATM 475 X080 DLP E 1 1.642 3.722 3.067 1.00 0.00 H +HETATM 476 X081 DLP E 1 1.034 1.555 3.749 1.00 0.00 C +HETATM 477 X082 DLP E 1 0.082 1.613 3.292 1.00 0.00 H +HETATM 478 X083 DLP E 1 0.628 1.040 4.647 1.00 0.00 H +HETATM 479 X084 DLP E 1 2.021 0.604 3.061 1.00 0.00 C +HETATM 480 X085 DLP E 1 3.080 0.888 3.207 1.00 0.00 H +HETATM 481 X086 DLP E 1 1.893 0.592 1.986 1.00 0.00 H +HETATM 482 X087 DLP E 1 2.004 -0.786 3.654 1.00 0.00 C +HETATM 483 X088 DLP E 1 2.689 -0.804 4.531 1.00 0.00 H +HETATM 484 X089 DLP E 1 0.996 -0.981 4.033 1.00 0.00 H +HETATM 485 X090 DLP E 1 2.286 -1.831 2.609 1.00 0.00 C +HETATM 486 X091 DLP E 1 3.065 -1.498 1.920 1.00 0.00 H +HETATM 487 X092 DLP E 1 1.447 -1.773 1.901 1.00 0.00 H +HETATM 488 X093 DLP E 1 2.478 -3.259 3.113 1.00 0.00 C +HETATM 489 X094 DLP E 1 3.279 -3.120 3.895 1.00 0.00 H +HETATM 490 X095 DLP E 1 1.551 -3.641 3.501 1.00 0.00 H +HETATM 491 X096 DLP E 1 3.010 -4.270 2.086 1.00 0.00 C +HETATM 492 X097 DLP E 1 2.268 -4.545 1.379 1.00 0.00 H +HETATM 493 X098 DLP E 1 3.835 -3.883 1.542 1.00 0.00 H +TER 494 DLP E 1 +HETATM 495 X000 DMP F 1 7.952 3.749 -2.980 1.00 0.00 H +HETATM 496 X001 DMP F 1 8.059 4.319 -2.033 1.00 0.00 C +HETATM 497 X002 DMP F 1 7.334 5.159 -1.962 1.00 0.00 H +HETATM 498 X003 DMP F 1 9.107 4.675 -2.168 1.00 0.00 H +HETATM 499 X004 DMP F 1 7.926 3.392 -0.809 1.00 0.00 C +HETATM 500 X005 DMP F 1 8.709 2.618 -0.854 1.00 0.00 H +HETATM 501 X006 DMP F 1 6.905 2.933 -0.782 1.00 0.00 H +HETATM 502 X007 DMP F 1 8.025 4.109 0.499 1.00 0.00 C +HETATM 503 X008 DMP F 1 6.933 4.177 0.816 1.00 0.00 H +HETATM 504 X009 DMP F 1 8.417 5.120 0.293 1.00 0.00 H +HETATM 505 X010 DMP F 1 8.887 3.487 1.598 1.00 0.00 C +HETATM 506 X011 DMP F 1 8.900 4.139 2.455 1.00 0.00 H +HETATM 507 X012 DMP F 1 9.954 3.456 1.427 1.00 0.00 H +HETATM 508 X013 DMP F 1 8.396 2.102 2.086 1.00 0.00 C +HETATM 509 X014 DMP F 1 8.176 1.429 1.243 1.00 0.00 H +HETATM 510 X015 DMP F 1 7.536 2.154 2.712 1.00 0.00 H +HETATM 511 X016 DMP F 1 9.388 1.386 2.973 1.00 0.00 C +HETATM 512 X017 DMP F 1 8.874 0.499 3.336 1.00 0.00 H +HETATM 513 X018 DMP F 1 9.648 1.966 3.863 1.00 0.00 H +HETATM 514 X019 DMP F 1 10.686 0.799 2.350 1.00 0.00 C +HETATM 515 X020 DMP F 1 11.155 -0.017 2.891 1.00 0.00 H +HETATM 516 X021 DMP F 1 11.413 1.675 2.448 1.00 0.00 H +HETATM 517 X022 DMP F 1 10.536 0.283 0.898 1.00 0.00 C +HETATM 518 X023 DMP F 1 11.488 0.071 0.401 1.00 0.00 H +HETATM 519 X024 DMP F 1 10.075 0.933 0.137 1.00 0.00 H +HETATM 520 X025 DMP F 1 9.665 -0.947 0.775 1.00 0.00 C +HETATM 521 X026 DMP F 1 8.801 -0.749 1.387 1.00 0.00 H +HETATM 522 X027 DMP F 1 10.076 -1.861 1.279 1.00 0.00 H +HETATM 523 X028 DMP F 1 9.371 -1.320 -0.691 1.00 0.00 C +HETATM 524 X029 DMP F 1 10.286 -1.643 -1.120 1.00 0.00 H +HETATM 525 X030 DMP F 1 9.202 -0.427 -1.311 1.00 0.00 H +HETATM 526 X031 DMP F 1 8.308 -2.358 -0.969 1.00 0.00 C +HETATM 527 X032 DMP F 1 7.440 -2.046 -0.332 1.00 0.00 H +HETATM 528 X033 DMP F 1 8.782 -3.324 -0.681 1.00 0.00 H +HETATM 529 X034 DMP F 1 7.880 -2.443 -2.413 1.00 0.00 C +HETATM 530 X035 DMP F 1 8.652 -2.893 -3.038 1.00 0.00 H +HETATM 531 X036 DMP F 1 7.597 -1.429 -2.791 1.00 0.00 H +HETATM 532 X037 DMP F 1 6.591 -3.337 -2.640 1.00 0.00 C +HETATM 533 X038 DMP F 1 6.854 -4.358 -2.672 1.00 0.00 H +HETATM 534 X039 DMP F 1 5.820 -3.145 -1.892 1.00 0.00 H +HETATM 535 X040 DMP F 1 5.898 -3.160 -3.986 1.00 0.00 C +HETATM 536 X041 DMP F 1 5.376 -4.101 -4.617 1.00 0.00 O +HETATM 537 X042 DMP F 1 5.925 -1.919 -4.327 1.00 0.00 O +HETATM 538 X043 DMP F 1 5.273 -1.594 -5.593 1.00 0.00 C +HETATM 539 X044 DMP F 1 4.215 -1.794 -5.464 1.00 0.00 H +HETATM 540 X045 DMP F 1 5.659 -2.129 -6.466 1.00 0.00 H +HETATM 541 X046 DMP F 1 5.512 -0.173 -5.939 1.00 0.00 C +HETATM 542 X047 DMP F 1 6.646 -0.082 -5.907 1.00 0.00 H +HETATM 543 X048 DMP F 1 4.919 0.179 -7.317 1.00 0.00 C +HETATM 544 X049 DMP F 1 5.723 0.625 -7.891 1.00 0.00 H +HETATM 545 X050 DMP F 1 4.122 0.884 -7.076 1.00 0.00 H +HETATM 546 X051 DMP F 1 4.384 -0.987 -7.955 1.00 0.00 O +HETATM 547 X052 DMP F 1 4.301 -1.279 -9.532 1.00 0.00 P +HETATM 548 X053 DMP F 1 3.059 -0.537 -10.090 1.00 0.00 O +HETATM 549 X054 DMP F 1 3.080 -1.143 -10.898 1.00 0.00 H +HETATM 550 X055 DMP F 1 5.499 -0.632 -10.119 1.00 0.00 O +HETATM 551 X056 DMP F 1 4.115 -2.693 -9.837 1.00 0.00 O +HETATM 552 X057 DMP F 1 4.778 0.640 -5.014 1.00 0.00 O +HETATM 553 X058 DMP F 1 5.079 1.965 -5.027 1.00 0.00 C +HETATM 554 X059 DMP F 1 5.977 2.490 -5.649 1.00 0.00 O +HETATM 555 X060 DMP F 1 3.766 -1.260 6.775 1.00 0.00 H +HETATM 556 X061 DMP F 1 4.482 -0.511 7.180 1.00 0.00 C +HETATM 557 X062 DMP F 1 5.493 -0.910 7.075 1.00 0.00 H +HETATM 558 X063 DMP F 1 4.398 -0.406 8.291 1.00 0.00 H +HETATM 559 X064 DMP F 1 4.269 0.865 6.495 1.00 0.00 C +HETATM 560 X065 DMP F 1 3.365 1.203 6.886 1.00 0.00 H +HETATM 561 X066 DMP F 1 4.132 0.672 5.464 1.00 0.00 H +HETATM 562 X067 DMP F 1 5.372 1.903 6.717 1.00 0.00 C +HETATM 563 X068 DMP F 1 6.324 1.484 6.439 1.00 0.00 H +HETATM 564 X069 DMP F 1 5.437 2.196 7.790 1.00 0.00 H +HETATM 565 X070 DMP F 1 5.018 3.211 6.063 1.00 0.00 C +HETATM 566 X071 DMP F 1 5.661 3.938 6.396 1.00 0.00 H +HETATM 567 X072 DMP F 1 3.996 3.518 6.402 1.00 0.00 H +HETATM 568 X073 DMP F 1 5.168 3.131 4.539 1.00 0.00 C +HETATM 569 X074 DMP F 1 4.755 2.183 4.227 1.00 0.00 H +HETATM 570 X075 DMP F 1 6.258 3.077 4.382 1.00 0.00 H +HETATM 571 X076 DMP F 1 4.659 4.385 3.845 1.00 0.00 C +HETATM 572 X077 DMP F 1 5.349 5.218 4.018 1.00 0.00 H +HETATM 573 X078 DMP F 1 3.762 4.675 4.373 1.00 0.00 H +HETATM 574 X079 DMP F 1 4.359 4.054 2.348 1.00 0.00 C +HETATM 575 X080 DMP F 1 3.600 3.324 2.223 1.00 0.00 H +HETATM 576 X081 DMP F 1 5.377 3.776 2.028 1.00 0.00 H +HETATM 577 X082 DMP F 1 4.069 5.298 1.628 1.00 0.00 C +HETATM 578 X083 DMP F 1 4.981 5.898 1.699 1.00 0.00 H +HETATM 579 X084 DMP F 1 3.140 5.699 2.103 1.00 0.00 H +HETATM 580 X085 DMP F 1 3.654 5.165 0.273 1.00 0.00 C +HETATM 581 X086 DMP F 1 3.377 6.117 -0.194 1.00 0.00 H +HETATM 582 X087 DMP F 1 2.705 4.685 0.352 1.00 0.00 H +HETATM 583 X088 DMP F 1 4.561 4.359 -0.635 1.00 0.00 C +HETATM 584 X089 DMP F 1 5.482 4.902 -0.796 1.00 0.00 H +HETATM 585 X090 DMP F 1 4.876 3.400 -0.180 1.00 0.00 H +HETATM 586 X091 DMP F 1 3.907 4.056 -1.986 1.00 0.00 C +HETATM 587 X092 DMP F 1 3.875 4.952 -2.573 1.00 0.00 H +HETATM 588 X093 DMP F 1 2.835 3.822 -1.940 1.00 0.00 H +HETATM 589 X094 DMP F 1 4.775 3.009 -2.869 1.00 0.00 C +HETATM 590 X095 DMP F 1 5.701 3.607 -3.077 1.00 0.00 H +HETATM 591 X096 DMP F 1 4.932 2.111 -2.213 1.00 0.00 H +HETATM 592 X097 DMP F 1 4.135 2.645 -4.152 1.00 0.00 C +HETATM 593 X098 DMP F 1 3.153 2.229 -4.190 1.00 0.00 H +HETATM 594 X099 DMP F 1 3.900 3.615 -4.526 1.00 0.00 H +TER 595 DMP F 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 4 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 +CONECT 36 35 +CONECT 37 35 38 +CONECT 38 37 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 52 +CONECT 42 41 +CONECT 43 41 44 45 46 +CONECT 44 43 +CONECT 45 43 +CONECT 46 43 47 +CONECT 47 46 48 50 51 +CONECT 48 47 49 +CONECT 49 48 +CONECT 50 47 +CONECT 51 47 +CONECT 52 41 53 +CONECT 53 52 54 86 +CONECT 54 53 +CONECT 55 56 +CONECT 56 55 57 58 59 +CONECT 57 56 +CONECT 58 56 +CONECT 59 56 60 61 62 +CONECT 60 59 +CONECT 61 59 +CONECT 62 59 63 64 65 +CONECT 63 62 +CONECT 64 62 +CONECT 65 62 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 69 70 71 +CONECT 69 68 +CONECT 70 68 +CONECT 71 68 72 73 74 +CONECT 72 71 +CONECT 73 71 +CONECT 74 71 75 76 77 +CONECT 75 74 +CONECT 76 74 +CONECT 77 74 78 79 80 +CONECT 78 77 +CONECT 79 77 +CONECT 80 77 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 53 83 87 88 +CONECT 87 86 +CONECT 88 86 +CONECT 90 91 +CONECT 91 90 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 100 104 105 106 +CONECT 104 103 +CONECT 105 103 +CONECT 106 103 107 108 109 +CONECT 107 106 +CONECT 108 106 +CONECT 109 106 110 111 112 +CONECT 110 109 +CONECT 111 109 +CONECT 112 109 113 114 115 +CONECT 113 112 +CONECT 114 112 +CONECT 115 112 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 119 120 121 +CONECT 119 118 +CONECT 120 118 +CONECT 121 118 122 123 124 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 125 126 +CONECT 125 124 +CONECT 126 124 127 +CONECT 127 126 128 129 130 +CONECT 128 127 +CONECT 129 127 +CONECT 130 127 131 132 159 +CONECT 131 130 +CONECT 132 130 133 134 135 +CONECT 133 132 +CONECT 134 132 +CONECT 135 132 136 +CONECT 136 135 137 157 158 +CONECT 137 136 138 +CONECT 138 137 139 140 141 +CONECT 139 138 +CONECT 140 138 +CONECT 141 138 142 143 144 +CONECT 142 141 +CONECT 143 141 +CONECT 144 141 145 149 153 +CONECT 145 144 146 147 148 +CONECT 146 145 +CONECT 147 145 +CONECT 148 145 +CONECT 149 144 150 151 152 +CONECT 150 149 +CONECT 151 149 +CONECT 152 149 +CONECT 153 144 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 +CONECT 157 136 +CONECT 158 136 +CONECT 159 130 160 +CONECT 160 159 161 193 +CONECT 161 160 +CONECT 162 163 +CONECT 163 162 164 165 166 +CONECT 164 163 +CONECT 165 163 +CONECT 166 163 167 168 169 +CONECT 167 166 +CONECT 168 166 +CONECT 169 166 170 171 172 +CONECT 170 169 +CONECT 171 169 +CONECT 172 169 173 174 175 +CONECT 173 172 +CONECT 174 172 +CONECT 175 172 176 177 178 +CONECT 176 175 +CONECT 177 175 +CONECT 178 175 179 180 181 +CONECT 179 178 +CONECT 180 178 +CONECT 181 178 182 183 184 +CONECT 182 181 +CONECT 183 181 +CONECT 184 181 185 186 187 +CONECT 185 184 +CONECT 186 184 +CONECT 187 184 188 189 190 +CONECT 188 187 +CONECT 189 187 +CONECT 190 187 191 192 193 +CONECT 191 190 +CONECT 192 190 +CONECT 193 160 190 194 195 +CONECT 194 193 +CONECT 195 193 +CONECT 197 198 +CONECT 198 197 199 200 201 +CONECT 199 198 +CONECT 200 198 +CONECT 201 198 202 203 204 +CONECT 202 201 +CONECT 203 201 +CONECT 204 201 205 206 207 +CONECT 205 204 +CONECT 206 204 +CONECT 207 204 208 209 210 +CONECT 208 207 +CONECT 209 207 +CONECT 210 207 211 212 213 +CONECT 211 210 +CONECT 212 210 +CONECT 213 210 214 215 216 +CONECT 214 213 +CONECT 215 213 +CONECT 216 213 217 218 219 +CONECT 217 216 +CONECT 218 216 +CONECT 219 216 220 221 222 +CONECT 220 219 +CONECT 221 219 +CONECT 222 219 223 224 225 +CONECT 223 222 +CONECT 224 222 +CONECT 225 222 226 227 228 +CONECT 226 225 +CONECT 227 225 +CONECT 228 225 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 +CONECT 232 231 +CONECT 233 231 234 +CONECT 234 233 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 257 +CONECT 238 237 +CONECT 239 237 240 241 242 +CONECT 240 239 +CONECT 241 239 +CONECT 242 239 243 +CONECT 243 242 244 255 256 +CONECT 244 243 245 +CONECT 245 244 246 247 248 +CONECT 246 245 +CONECT 247 245 +CONECT 248 245 249 250 251 +CONECT 249 248 +CONECT 250 248 +CONECT 251 248 252 253 254 +CONECT 252 251 +CONECT 253 251 +CONECT 254 251 +CONECT 255 243 +CONECT 256 243 +CONECT 257 237 258 +CONECT 258 257 259 291 +CONECT 259 258 +CONECT 260 261 +CONECT 261 260 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 267 +CONECT 265 264 +CONECT 266 264 +CONECT 267 264 268 269 270 +CONECT 268 267 +CONECT 269 267 +CONECT 270 267 271 272 273 +CONECT 271 270 +CONECT 272 270 +CONECT 273 270 274 275 276 +CONECT 274 273 +CONECT 275 273 +CONECT 276 273 277 278 279 +CONECT 277 276 +CONECT 278 276 +CONECT 279 276 280 281 282 +CONECT 280 279 +CONECT 281 279 +CONECT 282 279 283 284 285 +CONECT 283 282 +CONECT 284 282 +CONECT 285 282 286 287 288 +CONECT 286 285 +CONECT 287 285 +CONECT 288 285 289 290 291 +CONECT 289 288 +CONECT 290 288 +CONECT 291 258 288 292 293 +CONECT 292 291 +CONECT 293 291 +CONECT 295 296 +CONECT 296 295 297 298 299 +CONECT 297 296 +CONECT 298 296 +CONECT 299 296 300 301 302 +CONECT 300 299 +CONECT 301 299 +CONECT 302 299 303 304 305 +CONECT 303 302 +CONECT 304 302 +CONECT 305 302 306 307 308 +CONECT 306 305 +CONECT 307 305 +CONECT 308 305 309 310 311 +CONECT 309 308 +CONECT 310 308 +CONECT 311 308 312 313 314 +CONECT 312 311 +CONECT 313 311 +CONECT 314 311 315 316 317 +CONECT 315 314 +CONECT 316 314 +CONECT 317 314 318 319 320 +CONECT 318 317 +CONECT 319 317 +CONECT 320 317 321 322 323 +CONECT 321 320 +CONECT 322 320 +CONECT 323 320 324 325 326 +CONECT 324 323 +CONECT 325 323 +CONECT 326 323 327 328 329 +CONECT 327 326 +CONECT 328 326 +CONECT 329 326 330 331 +CONECT 330 329 +CONECT 331 329 332 +CONECT 332 331 333 334 335 +CONECT 333 332 +CONECT 334 332 +CONECT 335 332 336 337 355 +CONECT 336 335 +CONECT 337 335 338 339 340 +CONECT 338 337 +CONECT 339 337 +CONECT 340 337 341 +CONECT 341 340 342 353 354 +CONECT 342 341 343 +CONECT 343 342 344 345 346 +CONECT 344 343 +CONECT 345 343 +CONECT 346 343 347 348 350 +CONECT 347 346 +CONECT 348 346 349 +CONECT 349 348 +CONECT 350 346 351 352 358 +CONECT 351 350 +CONECT 352 350 +CONECT 353 341 +CONECT 354 341 +CONECT 355 335 356 +CONECT 356 355 357 391 +CONECT 357 356 +CONECT 358 350 359 +CONECT 359 358 +CONECT 360 361 +CONECT 361 360 362 363 364 +CONECT 362 361 +CONECT 363 361 +CONECT 364 361 365 366 367 +CONECT 365 364 +CONECT 366 364 +CONECT 367 364 368 369 370 +CONECT 368 367 +CONECT 369 367 +CONECT 370 367 371 372 373 +CONECT 371 370 +CONECT 372 370 +CONECT 373 370 374 375 376 +CONECT 374 373 +CONECT 375 373 +CONECT 376 373 377 378 379 +CONECT 377 376 +CONECT 378 376 +CONECT 379 376 380 381 382 +CONECT 380 379 +CONECT 381 379 +CONECT 382 379 383 384 385 +CONECT 383 382 +CONECT 384 382 +CONECT 385 382 386 387 388 +CONECT 386 385 +CONECT 387 385 +CONECT 388 385 389 390 391 +CONECT 389 388 +CONECT 390 388 +CONECT 391 356 388 392 393 +CONECT 392 391 +CONECT 393 391 +CONECT 395 396 +CONECT 396 395 397 398 399 +CONECT 397 396 +CONECT 398 396 +CONECT 399 396 400 401 402 +CONECT 400 399 +CONECT 401 399 +CONECT 402 399 403 404 405 +CONECT 403 402 +CONECT 404 402 +CONECT 405 402 406 407 408 +CONECT 406 405 +CONECT 407 405 +CONECT 408 405 409 410 411 +CONECT 409 408 +CONECT 410 408 +CONECT 411 408 412 413 414 +CONECT 412 411 +CONECT 413 411 +CONECT 414 411 415 416 417 +CONECT 415 414 +CONECT 416 414 +CONECT 417 414 418 419 420 +CONECT 418 417 +CONECT 419 417 +CONECT 420 417 421 422 423 +CONECT 421 420 +CONECT 422 420 +CONECT 423 420 424 425 426 +CONECT 424 423 +CONECT 425 423 +CONECT 426 423 427 428 429 +CONECT 427 426 +CONECT 428 426 +CONECT 429 426 430 431 +CONECT 430 429 +CONECT 431 429 432 +CONECT 432 431 433 434 435 +CONECT 433 432 +CONECT 434 432 +CONECT 435 432 436 437 455 +CONECT 436 435 +CONECT 437 435 438 439 440 +CONECT 438 437 +CONECT 439 437 +CONECT 440 437 441 +CONECT 441 440 442 453 454 +CONECT 442 441 443 +CONECT 443 442 444 445 446 +CONECT 444 443 +CONECT 445 443 +CONECT 446 443 447 448 452 +CONECT 447 446 +CONECT 448 446 449 450 451 +CONECT 449 448 +CONECT 450 448 +CONECT 451 448 +CONECT 452 446 458 459 +CONECT 453 441 +CONECT 454 441 +CONECT 455 435 456 +CONECT 456 455 457 491 +CONECT 457 456 +CONECT 458 452 +CONECT 459 452 +CONECT 460 461 +CONECT 461 460 462 463 464 +CONECT 462 461 +CONECT 463 461 +CONECT 464 461 465 466 467 +CONECT 465 464 +CONECT 466 464 +CONECT 467 464 468 469 470 +CONECT 468 467 +CONECT 469 467 +CONECT 470 467 471 472 473 +CONECT 471 470 +CONECT 472 470 +CONECT 473 470 474 475 476 +CONECT 474 473 +CONECT 475 473 +CONECT 476 473 477 478 479 +CONECT 477 476 +CONECT 478 476 +CONECT 479 476 480 481 482 +CONECT 480 479 +CONECT 481 479 +CONECT 482 479 483 484 485 +CONECT 483 482 +CONECT 484 482 +CONECT 485 482 486 487 488 +CONECT 486 485 +CONECT 487 485 +CONECT 488 485 489 490 491 +CONECT 489 488 +CONECT 490 488 +CONECT 491 456 488 492 493 +CONECT 492 491 +CONECT 493 491 +CONECT 495 496 +CONECT 496 495 497 498 499 +CONECT 497 496 +CONECT 498 496 +CONECT 499 496 500 501 502 +CONECT 500 499 +CONECT 501 499 +CONECT 502 499 503 504 505 +CONECT 503 502 +CONECT 504 502 +CONECT 505 502 506 507 508 +CONECT 506 505 +CONECT 507 505 +CONECT 508 505 509 510 511 +CONECT 509 508 +CONECT 510 508 +CONECT 511 508 512 513 514 +CONECT 512 511 +CONECT 513 511 +CONECT 514 511 515 516 517 +CONECT 515 514 +CONECT 516 514 +CONECT 517 514 518 519 520 +CONECT 518 517 +CONECT 519 517 +CONECT 520 517 521 522 523 +CONECT 521 520 +CONECT 522 520 +CONECT 523 520 524 525 526 +CONECT 524 523 +CONECT 525 523 +CONECT 526 523 527 528 529 +CONECT 527 526 +CONECT 528 526 +CONECT 529 526 530 531 532 +CONECT 530 529 +CONECT 531 529 +CONECT 532 529 533 534 535 +CONECT 533 532 +CONECT 534 532 +CONECT 535 532 536 537 +CONECT 536 535 +CONECT 537 535 538 +CONECT 538 537 539 540 541 +CONECT 539 538 +CONECT 540 538 +CONECT 541 538 542 543 552 +CONECT 542 541 +CONECT 543 541 544 545 546 +CONECT 544 543 +CONECT 545 543 +CONECT 546 543 547 +CONECT 547 546 548 550 551 +CONECT 548 547 549 +CONECT 549 548 +CONECT 550 547 +CONECT 551 547 +CONECT 552 541 553 +CONECT 553 552 554 592 +CONECT 554 553 +CONECT 555 556 +CONECT 556 555 557 558 559 +CONECT 557 556 +CONECT 558 556 +CONECT 559 556 560 561 562 +CONECT 560 559 +CONECT 561 559 +CONECT 562 559 563 564 565 +CONECT 563 562 +CONECT 564 562 +CONECT 565 562 566 567 568 +CONECT 566 565 +CONECT 567 565 +CONECT 568 565 569 570 571 +CONECT 569 568 +CONECT 570 568 +CONECT 571 568 572 573 574 +CONECT 572 571 +CONECT 573 571 +CONECT 574 571 575 576 577 +CONECT 575 574 +CONECT 576 574 +CONECT 577 574 578 579 580 +CONECT 578 577 +CONECT 579 577 +CONECT 580 577 581 582 583 +CONECT 581 580 +CONECT 582 580 +CONECT 583 580 584 585 586 +CONECT 584 583 +CONECT 585 583 +CONECT 586 583 587 588 589 +CONECT 587 586 +CONECT 588 586 +CONECT 589 586 590 591 592 +CONECT 590 589 +CONECT 591 589 +CONECT 592 553 589 593 594 +CONECT 593 592 +CONECT 594 592 +END diff --git a/amber/test/cases/lipid.09/test.0.leap b/amber/test/cases/lipid.09/test.0.leap new file mode 100644 index 00000000..dab2a036 --- /dev/null +++ b/amber/test/cases/lipid.09/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { MY PC MY } +chain_2 = sequence { MY PE MY } +chain_3 = sequence { MY PGR MY } +chain_4 = sequence { MY PS MY } +chain_5 = sequence { OL PH- OL } +chain_6 = sequence { OL PC OL } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.09/test.1.leap b/amber/test/cases/lipid.09/test.1.leap new file mode 100644 index 00000000..9e0c7276 --- /dev/null +++ b/amber/test/cases/lipid.09/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { MY PC MY } +chain_2 = sequence { MY PE MY } +chain_3 = sequence { MY PGR MY } +chain_4 = sequence { MY PS MY } +chain_5 = sequence { OL PH- OL } +chain_6 = sequence { OL PC OL } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.09/test.json b/amber/test/cases/lipid.09/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.09/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.09/test.pdb b/amber/test/cases/lipid.09/test.pdb new file mode 100644 index 00000000..beef5046 --- /dev/null +++ b/amber/test/cases/lipid.09/test.pdb @@ -0,0 +1,4284 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 DMP A 1 -5.744 6.363 5.636 1.00 0.00 H +HETATM 2 X001 DMP A 1 -4.849 6.176 5.044 1.00 0.00 C +HETATM 3 X002 DMP A 1 -4.375 7.143 4.798 1.00 0.00 H +HETATM 4 X003 DMP A 1 -4.187 5.708 5.762 1.00 0.00 H +HETATM 5 X004 DMP A 1 -5.227 5.373 3.859 1.00 0.00 C +HETATM 6 X005 DMP A 1 -4.259 5.265 3.325 1.00 0.00 H +HETATM 7 X006 DMP A 1 -5.817 5.920 3.169 1.00 0.00 H +HETATM 8 X007 DMP A 1 -5.869 4.039 4.163 1.00 0.00 C +HETATM 9 X008 DMP A 1 -6.885 4.064 4.639 1.00 0.00 H +HETATM 10 X009 DMP A 1 -5.154 3.612 4.899 1.00 0.00 H +HETATM 11 X010 DMP A 1 -6.003 3.177 2.839 1.00 0.00 C +HETATM 12 X011 DMP A 1 -5.010 2.878 2.532 1.00 0.00 H +HETATM 13 X012 DMP A 1 -6.384 3.675 1.981 1.00 0.00 H +HETATM 14 X013 DMP A 1 -6.666 1.788 2.903 1.00 0.00 C +HETATM 15 X014 DMP A 1 -6.669 1.533 3.942 1.00 0.00 H +HETATM 16 X015 DMP A 1 -6.074 1.031 2.459 1.00 0.00 H +HETATM 17 X016 DMP A 1 -8.010 1.511 2.279 1.00 0.00 C +HETATM 18 X017 DMP A 1 -8.276 2.368 1.623 1.00 0.00 H +HETATM 19 X018 DMP A 1 -8.776 1.634 3.033 1.00 0.00 H +HETATM 20 X019 DMP A 1 -8.224 0.177 1.490 1.00 0.00 C +HETATM 21 X020 DMP A 1 -9.279 0.134 1.160 1.00 0.00 H +HETATM 22 X021 DMP A 1 -8.044 -0.683 2.099 1.00 0.00 H +HETATM 23 X022 DMP A 1 -7.326 -0.008 0.294 1.00 0.00 C +HETATM 24 X023 DMP A 1 -7.561 -1.027 -0.142 1.00 0.00 H +HETATM 25 X024 DMP A 1 -6.315 -0.041 0.643 1.00 0.00 H +HETATM 26 X025 DMP A 1 -7.386 0.936 -0.871 1.00 0.00 C +HETATM 27 X026 DMP A 1 -7.218 1.971 -0.553 1.00 0.00 H +HETATM 28 X027 DMP A 1 -8.333 0.913 -1.396 1.00 0.00 H +HETATM 29 X028 DMP A 1 -6.254 0.661 -1.815 1.00 0.00 C +HETATM 30 X029 DMP A 1 -6.434 -0.315 -2.351 1.00 0.00 H +HETATM 31 X030 DMP A 1 -5.323 0.557 -1.197 1.00 0.00 H +HETATM 32 X031 DMP A 1 -5.984 1.740 -2.827 1.00 0.00 C +HETATM 33 X032 DMP A 1 -5.060 1.424 -3.403 1.00 0.00 H +HETATM 34 X033 DMP A 1 -5.778 2.667 -2.311 1.00 0.00 H +HETATM 35 X034 DMP A 1 -7.130 1.886 -3.881 1.00 0.00 C +HETATM 36 X035 DMP A 1 -8.095 1.611 -3.473 1.00 0.00 H +HETATM 37 X036 DMP A 1 -6.974 1.145 -4.651 1.00 0.00 H +HETATM 38 X037 DMP A 1 -6.974 3.289 -4.614 1.00 0.00 C +HETATM 39 X038 DMP A 1 -7.733 3.479 -5.442 1.00 0.00 H +HETATM 40 X039 DMP A 1 -6.013 3.281 -5.125 1.00 0.00 H +HETATM 41 X040 DMP A 1 -7.063 4.453 -3.692 1.00 0.00 C +HETATM 42 X041 DMP A 1 -6.686 5.560 -3.970 1.00 0.00 O +HETATM 43 X042 DMP A 1 -7.797 4.152 -2.661 1.00 0.00 O +HETATM 44 X043 DMP A 1 -8.346 5.110 -1.733 1.00 0.00 C +HETATM 45 X044 DMP A 1 -8.973 5.765 -2.299 1.00 0.00 H +HETATM 46 X045 DMP A 1 -7.455 5.563 -1.302 1.00 0.00 H +HETATM 47 X046 DMP A 1 -9.112 4.350 -0.650 1.00 0.00 C +HETATM 48 X047 DMP A 1 -8.440 3.687 -0.176 1.00 0.00 H +HETATM 49 X048 DMP A 1 -10.332 3.585 -1.213 1.00 0.00 C +HETATM 50 X049 DMP A 1 -10.130 3.253 -2.216 1.00 0.00 H +HETATM 51 X050 DMP A 1 -11.240 4.204 -1.293 1.00 0.00 H +HETATM 52 X051 DMP A 1 -10.601 2.454 -0.428 1.00 0.00 O +HETATM 53 X052 DMP A 1 -11.441 1.226 -1.001 1.00 0.00 P +HETATM 54 X053 DMP A 1 -10.482 0.679 -2.171 1.00 0.00 O +HETATM 55 X054 DMP A 1 -10.270 -0.671 -2.295 1.00 0.00 C +HETATM 56 X055 DMP A 1 -11.219 -1.141 -2.303 1.00 0.00 H +HETATM 57 X056 DMP A 1 -9.777 -1.064 -1.435 1.00 0.00 H +HETATM 58 X057 DMP A 1 -9.469 -0.954 -3.561 1.00 0.00 C +HETATM 59 X058 DMP A 1 -8.471 -0.552 -3.474 1.00 0.00 H +HETATM 60 X059 DMP A 1 -9.909 -0.526 -4.460 1.00 0.00 H +HETATM 61 X060 DMP A 1 -9.008 -2.367 -3.770 1.00 0.00 N +HETATM 62 X061 DMP A 1 -7.606 -2.309 -4.424 1.00 0.00 C +HETATM 63 X062 DMP A 1 -6.926 -1.925 -3.660 1.00 0.00 H +HETATM 64 X063 DMP A 1 -7.728 -1.584 -5.233 1.00 0.00 H +HETATM 65 X064 DMP A 1 -7.283 -3.254 -4.793 1.00 0.00 H +HETATM 66 X065 DMP A 1 -8.856 -3.177 -2.564 1.00 0.00 C +HETATM 67 X066 DMP A 1 -8.292 -4.096 -2.750 1.00 0.00 H +HETATM 68 X067 DMP A 1 -9.896 -3.353 -2.210 1.00 0.00 H +HETATM 69 X068 DMP A 1 -8.391 -2.524 -1.825 1.00 0.00 H +HETATM 70 X069 DMP A 1 -9.947 -2.963 -4.751 1.00 0.00 C +HETATM 71 X070 DMP A 1 -9.390 -3.762 -5.269 1.00 0.00 H +HETATM 72 X071 DMP A 1 -10.225 -2.156 -5.464 1.00 0.00 H +HETATM 73 X072 DMP A 1 -10.827 -3.291 -4.245 1.00 0.00 H +HETATM 74 X073 DMP A 1 -12.650 1.675 -1.689 1.00 0.00 O +HETATM 75 X074 DMP A 1 -11.490 0.225 0.055 1.00 0.00 O +HETATM 76 X075 DMP A 1 -9.695 5.210 0.391 1.00 0.00 O +HETATM 77 X076 DMP A 1 -8.857 5.883 1.229 1.00 0.00 C +HETATM 78 X077 DMP A 1 -7.687 5.790 1.204 1.00 0.00 O +HETATM 79 X078 DMP A 1 -2.938 -1.654 8.179 1.00 0.00 H +HETATM 80 X079 DMP A 1 -3.223 -1.143 9.170 1.00 0.00 C +HETATM 81 X080 DMP A 1 -2.701 -1.668 9.957 1.00 0.00 H +HETATM 82 X081 DMP A 1 -2.885 -0.064 9.185 1.00 0.00 H +HETATM 83 X082 DMP A 1 -4.684 -1.339 9.434 1.00 0.00 C +HETATM 84 X083 DMP A 1 -4.950 -0.823 10.319 1.00 0.00 H +HETATM 85 X084 DMP A 1 -4.811 -2.396 9.686 1.00 0.00 H +HETATM 86 X085 DMP A 1 -5.647 -0.990 8.289 1.00 0.00 C +HETATM 87 X086 DMP A 1 -6.707 -1.169 8.649 1.00 0.00 H +HETATM 88 X087 DMP A 1 -5.565 -1.648 7.443 1.00 0.00 H +HETATM 89 X088 DMP A 1 -5.639 0.395 7.717 1.00 0.00 C +HETATM 90 X089 DMP A 1 -4.669 0.692 7.481 1.00 0.00 H +HETATM 91 X090 DMP A 1 -6.063 1.060 8.457 1.00 0.00 H +HETATM 92 X091 DMP A 1 -6.513 0.661 6.444 1.00 0.00 C +HETATM 93 X092 DMP A 1 -6.038 0.116 5.605 1.00 0.00 H +HETATM 94 X093 DMP A 1 -6.416 1.697 6.143 1.00 0.00 H +HETATM 95 X094 DMP A 1 -7.938 0.143 6.518 1.00 0.00 C +HETATM 96 X095 DMP A 1 -7.903 -0.865 6.862 1.00 0.00 H +HETATM 97 X096 DMP A 1 -8.376 0.114 5.512 1.00 0.00 H +HETATM 98 X097 DMP A 1 -8.927 1.046 7.326 1.00 0.00 C +HETATM 99 X098 DMP A 1 -8.905 0.846 8.421 1.00 0.00 H +HETATM 100 X099 DMP A 1 -9.896 0.650 7.076 1.00 0.00 H +HETATM 101 X100 DMP A 1 -8.982 2.530 7.022 1.00 0.00 C +HETATM 102 X101 DMP A 1 -7.987 2.869 7.245 1.00 0.00 H +HETATM 103 X102 DMP A 1 -9.583 3.027 7.682 1.00 0.00 H +HETATM 104 X103 DMP A 1 -9.324 2.892 5.603 1.00 0.00 C +HETATM 105 X104 DMP A 1 -10.208 2.347 5.258 1.00 0.00 H +HETATM 106 X105 DMP A 1 -8.457 2.511 5.003 1.00 0.00 H +HETATM 107 X106 DMP A 1 -9.537 4.371 5.399 1.00 0.00 C +HETATM 108 X107 DMP A 1 -8.618 4.841 5.773 1.00 0.00 H +HETATM 109 X108 DMP A 1 -10.439 4.789 5.909 1.00 0.00 H +HETATM 110 X109 DMP A 1 -9.553 4.735 3.969 1.00 0.00 C +HETATM 111 X110 DMP A 1 -10.465 4.302 3.642 1.00 0.00 H +HETATM 112 X111 DMP A 1 -8.783 4.294 3.390 1.00 0.00 H +HETATM 113 X112 DMP A 1 -9.459 6.190 3.734 1.00 0.00 C +HETATM 114 X113 DMP A 1 -8.477 6.496 4.088 1.00 0.00 H +HETATM 115 X114 DMP A 1 -10.136 6.680 4.449 1.00 0.00 H +HETATM 116 X115 DMP A 1 -9.625 6.664 2.294 1.00 0.00 C +HETATM 117 X116 DMP A 1 -10.674 6.602 2.061 1.00 0.00 H +HETATM 118 X117 DMP A 1 -9.358 7.720 2.154 1.00 0.00 H +TER 119 DMP A 1 +HETATM 120 X000 DMP B 1 -4.055 9.374 0.458 1.00 0.00 H +HETATM 121 X001 DMP B 1 -3.778 8.302 0.769 1.00 0.00 C +HETATM 122 X002 DMP B 1 -2.669 8.214 0.823 1.00 0.00 H +HETATM 123 X003 DMP B 1 -4.206 8.098 1.765 1.00 0.00 H +HETATM 124 X004 DMP B 1 -4.360 7.268 -0.141 1.00 0.00 C +HETATM 125 X005 DMP B 1 -4.283 7.525 -1.203 1.00 0.00 H +HETATM 126 X006 DMP B 1 -5.406 7.115 0.001 1.00 0.00 H +HETATM 127 X007 DMP B 1 -3.784 5.862 0.072 1.00 0.00 C +HETATM 128 X008 DMP B 1 -3.649 5.624 1.141 1.00 0.00 H +HETATM 129 X009 DMP B 1 -2.729 5.865 -0.249 1.00 0.00 H +HETATM 130 X010 DMP B 1 -4.613 4.724 -0.555 1.00 0.00 C +HETATM 131 X011 DMP B 1 -4.489 4.832 -1.644 1.00 0.00 H +HETATM 132 X012 DMP B 1 -5.625 4.852 -0.221 1.00 0.00 H +HETATM 133 X013 DMP B 1 -4.223 3.318 -0.173 1.00 0.00 C +HETATM 134 X014 DMP B 1 -5.169 2.842 -0.315 1.00 0.00 H +HETATM 135 X015 DMP B 1 -3.955 3.245 0.877 1.00 0.00 H +HETATM 136 X016 DMP B 1 -3.126 2.706 -1.021 1.00 0.00 C +HETATM 137 X017 DMP B 1 -2.548 3.599 -1.282 1.00 0.00 H +HETATM 138 X018 DMP B 1 -3.566 2.323 -1.943 1.00 0.00 H +HETATM 139 X019 DMP B 1 -2.284 1.682 -0.296 1.00 0.00 C +HETATM 140 X020 DMP B 1 -1.547 1.395 -1.080 1.00 0.00 H +HETATM 141 X021 DMP B 1 -1.766 2.043 0.613 1.00 0.00 H +HETATM 142 X022 DMP B 1 -2.910 0.376 -0.090 1.00 0.00 C +HETATM 143 X023 DMP B 1 -3.331 0.075 -1.061 1.00 0.00 H +HETATM 144 X024 DMP B 1 -3.763 0.403 0.580 1.00 0.00 H +HETATM 145 X025 DMP B 1 -1.798 -0.581 0.393 1.00 0.00 C +HETATM 146 X026 DMP B 1 -1.551 -0.288 1.418 1.00 0.00 H +HETATM 147 X027 DMP B 1 -0.935 -0.300 -0.181 1.00 0.00 H +HETATM 148 X028 DMP B 1 -2.124 -2.082 0.327 1.00 0.00 C +HETATM 149 X029 DMP B 1 -2.614 -2.433 1.222 1.00 0.00 H +HETATM 150 X030 DMP B 1 -1.183 -2.644 0.384 1.00 0.00 H +HETATM 151 X031 DMP B 1 -2.989 -2.536 -0.893 1.00 0.00 C +HETATM 152 X032 DMP B 1 -2.819 -3.549 -1.042 1.00 0.00 H +HETATM 153 X033 DMP B 1 -2.772 -2.083 -1.816 1.00 0.00 H +HETATM 154 X034 DMP B 1 -4.469 -2.410 -0.555 1.00 0.00 C +HETATM 155 X035 DMP B 1 -4.734 -1.402 -0.227 1.00 0.00 H +HETATM 156 X036 DMP B 1 -4.670 -3.028 0.284 1.00 0.00 H +HETATM 157 X037 DMP B 1 -5.485 -2.850 -1.640 1.00 0.00 C +HETATM 158 X038 DMP B 1 -6.449 -2.426 -1.355 1.00 0.00 H +HETATM 159 X039 DMP B 1 -5.292 -2.414 -2.657 1.00 0.00 H +HETATM 160 X040 DMP B 1 -5.662 -4.324 -1.809 1.00 0.00 C +HETATM 161 X041 DMP B 1 -6.150 -4.767 -2.811 1.00 0.00 O +HETATM 162 X042 DMP B 1 -5.293 -4.985 -0.648 1.00 0.00 O +HETATM 163 X043 DMP B 1 -5.703 -6.377 -0.455 1.00 0.00 C +HETATM 164 X044 DMP B 1 -5.175 -6.872 0.373 1.00 0.00 H +HETATM 165 X045 DMP B 1 -5.537 -6.943 -1.379 1.00 0.00 H +HETATM 166 X046 DMP B 1 -7.206 -6.489 -0.015 1.00 0.00 C +HETATM 167 X047 DMP B 1 -7.274 -7.289 0.721 1.00 0.00 H +HETATM 168 X048 DMP B 1 -8.151 -6.759 -1.207 1.00 0.00 C +HETATM 169 X049 DMP B 1 -7.721 -6.451 -2.165 1.00 0.00 H +HETATM 170 X050 DMP B 1 -9.041 -6.234 -1.017 1.00 0.00 H +HETATM 171 X051 DMP B 1 -8.465 -8.121 -1.241 1.00 0.00 O +HETATM 172 X052 DMP B 1 -7.464 -9.277 -1.589 1.00 0.00 P +HETATM 173 X053 DMP B 1 -6.949 -8.946 -3.123 1.00 0.00 O +HETATM 174 X054 DMP B 1 -5.611 -8.717 -3.446 1.00 0.00 C +HETATM 175 X055 DMP B 1 -5.245 -9.644 -3.928 1.00 0.00 H +HETATM 176 X056 DMP B 1 -4.952 -8.610 -2.548 1.00 0.00 H +HETATM 177 X057 DMP B 1 -5.636 -7.427 -4.290 1.00 0.00 C +HETATM 178 X058 DMP B 1 -6.067 -7.673 -5.237 1.00 0.00 H +HETATM 179 X059 DMP B 1 -6.303 -6.726 -3.843 1.00 0.00 H +HETATM 180 X060 DMP B 1 -4.282 -6.810 -4.604 1.00 0.00 N +HETATM 181 X061 DMP B 1 -4.261 -5.986 -5.291 1.00 0.00 H +HETATM 182 X062 DMP B 1 -3.779 -6.575 -3.698 1.00 0.00 H +HETATM 183 X063 DMP B 1 -3.673 -7.423 -5.178 1.00 0.00 H +HETATM 184 X064 DMP B 1 -8.255 -10.515 -1.612 1.00 0.00 O +HETATM 185 X065 DMP B 1 -6.315 -9.144 -0.656 1.00 0.00 O +HETATM 186 X066 DMP B 1 -7.619 -5.208 0.515 1.00 0.00 O +HETATM 187 X067 DMP B 1 -7.062 -4.873 1.668 1.00 0.00 C +HETATM 188 X068 DMP B 1 -6.313 -5.554 2.314 1.00 0.00 O +HETATM 189 X069 DMP B 1 0.095 -7.029 4.939 1.00 0.00 H +HETATM 190 X070 DMP B 1 -0.734 -7.521 5.392 1.00 0.00 C +HETATM 191 X071 DMP B 1 -1.022 -8.313 4.723 1.00 0.00 H +HETATM 192 X072 DMP B 1 -0.303 -7.954 6.285 1.00 0.00 H +HETATM 193 X073 DMP B 1 -1.786 -6.561 5.740 1.00 0.00 C +HETATM 194 X074 DMP B 1 -2.662 -7.049 6.136 1.00 0.00 H +HETATM 195 X075 DMP B 1 -2.128 -6.054 4.856 1.00 0.00 H +HETATM 196 X076 DMP B 1 -1.302 -5.392 6.617 1.00 0.00 C +HETATM 197 X077 DMP B 1 -0.828 -4.560 6.063 1.00 0.00 H +HETATM 198 X078 DMP B 1 -0.541 -5.686 7.327 1.00 0.00 H +HETATM 199 X079 DMP B 1 -2.341 -4.769 7.549 1.00 0.00 C +HETATM 200 X080 DMP B 1 -1.944 -3.849 7.972 1.00 0.00 H +HETATM 201 X081 DMP B 1 -2.589 -5.429 8.386 1.00 0.00 H +HETATM 202 X082 DMP B 1 -3.745 -4.527 6.909 1.00 0.00 C +HETATM 203 X083 DMP B 1 -4.306 -3.951 7.572 1.00 0.00 H +HETATM 204 X084 DMP B 1 -4.190 -5.460 6.770 1.00 0.00 H +HETATM 205 X085 DMP B 1 -3.791 -3.766 5.546 1.00 0.00 C +HETATM 206 X086 DMP B 1 -4.764 -3.741 5.115 1.00 0.00 H +HETATM 207 X087 DMP B 1 -3.193 -4.264 4.816 1.00 0.00 H +HETATM 208 X088 DMP B 1 -3.251 -2.356 5.647 1.00 0.00 C +HETATM 209 X089 DMP B 1 -2.367 -2.419 6.223 1.00 0.00 H +HETATM 210 X090 DMP B 1 -3.876 -1.633 6.169 1.00 0.00 H +HETATM 211 X091 DMP B 1 -2.786 -1.665 4.385 1.00 0.00 C +HETATM 212 X092 DMP B 1 -2.262 -2.323 3.685 1.00 0.00 H +HETATM 213 X093 DMP B 1 -2.020 -0.977 4.657 1.00 0.00 H +HETATM 214 X094 DMP B 1 -3.954 -0.970 3.670 1.00 0.00 C +HETATM 215 X095 DMP B 1 -3.514 -0.444 2.858 1.00 0.00 H +HETATM 216 X096 DMP B 1 -4.398 -0.237 4.275 1.00 0.00 H +HETATM 217 X097 DMP B 1 -4.996 -1.808 2.972 1.00 0.00 C +HETATM 218 X098 DMP B 1 -5.237 -1.347 2.020 1.00 0.00 H +HETATM 219 X099 DMP B 1 -4.525 -2.755 2.785 1.00 0.00 H +HETATM 220 X100 DMP B 1 -6.292 -1.970 3.859 1.00 0.00 C +HETATM 221 X101 DMP B 1 -6.862 -1.099 3.890 1.00 0.00 H +HETATM 222 X102 DMP B 1 -5.933 -2.206 4.840 1.00 0.00 H +HETATM 223 X103 DMP B 1 -7.177 -3.189 3.632 1.00 0.00 C +HETATM 224 X104 DMP B 1 -6.785 -4.048 4.178 1.00 0.00 H +HETATM 225 X105 DMP B 1 -8.114 -2.991 4.130 1.00 0.00 H +HETATM 226 X106 DMP B 1 -7.552 -3.520 2.131 1.00 0.00 C +HETATM 227 X107 DMP B 1 -8.645 -3.511 2.030 1.00 0.00 H +HETATM 228 X108 DMP B 1 -7.147 -2.765 1.520 1.00 0.00 H +TER 229 DMP B 1 +HETATM 230 X000 DMP C 1 2.199 4.549 -0.760 1.00 0.00 H +HETATM 231 X001 DMP C 1 1.754 3.652 -0.280 1.00 0.00 C +HETATM 232 X002 DMP C 1 2.557 2.896 -0.364 1.00 0.00 H +HETATM 233 X003 DMP C 1 1.403 3.733 0.747 1.00 0.00 H +HETATM 234 X004 DMP C 1 0.516 3.295 -1.095 1.00 0.00 C +HETATM 235 X005 DMP C 1 -0.266 4.028 -0.844 1.00 0.00 H +HETATM 236 X006 DMP C 1 0.329 2.279 -0.701 1.00 0.00 H +HETATM 237 X007 DMP C 1 0.572 3.172 -2.620 1.00 0.00 C +HETATM 238 X008 DMP C 1 1.607 2.825 -2.834 1.00 0.00 H +HETATM 239 X009 DMP C 1 0.529 4.161 -3.070 1.00 0.00 H +HETATM 240 X010 DMP C 1 -0.396 2.155 -3.283 1.00 0.00 C +HETATM 241 X011 DMP C 1 -1.411 2.370 -2.905 1.00 0.00 H +HETATM 242 X012 DMP C 1 -0.448 2.226 -4.339 1.00 0.00 H +HETATM 243 X013 DMP C 1 0.098 0.756 -3.054 1.00 0.00 C +HETATM 244 X014 DMP C 1 0.492 0.511 -2.055 1.00 0.00 H +HETATM 245 X015 DMP C 1 0.968 0.672 -3.737 1.00 0.00 H +HETATM 246 X016 DMP C 1 -0.875 -0.335 -3.441 1.00 0.00 C +HETATM 247 X017 DMP C 1 -1.409 0.005 -4.311 1.00 0.00 H +HETATM 248 X018 DMP C 1 -1.668 -0.504 -2.712 1.00 0.00 H +HETATM 249 X019 DMP C 1 -0.204 -1.724 -3.538 1.00 0.00 C +HETATM 250 X020 DMP C 1 -0.751 -2.438 -2.892 1.00 0.00 H +HETATM 251 X021 DMP C 1 0.811 -1.614 -3.160 1.00 0.00 H +HETATM 252 X022 DMP C 1 -0.098 -2.376 -4.919 1.00 0.00 C +HETATM 253 X023 DMP C 1 0.582 -3.219 -4.836 1.00 0.00 H +HETATM 254 X024 DMP C 1 -1.049 -2.771 -5.182 1.00 0.00 H +HETATM 255 X025 DMP C 1 0.324 -1.516 -6.079 1.00 0.00 C +HETATM 256 X026 DMP C 1 0.737 -2.131 -6.880 1.00 0.00 H +HETATM 257 X027 DMP C 1 1.020 -0.787 -5.714 1.00 0.00 H +HETATM 258 X028 DMP C 1 -0.804 -0.762 -6.707 1.00 0.00 C +HETATM 259 X029 DMP C 1 -0.851 0.290 -6.388 1.00 0.00 H +HETATM 260 X030 DMP C 1 -1.778 -1.147 -6.306 1.00 0.00 H +HETATM 261 X031 DMP C 1 -0.936 -1.054 -8.208 1.00 0.00 C +HETATM 262 X032 DMP C 1 -1.194 -2.102 -8.477 1.00 0.00 H +HETATM 263 X033 DMP C 1 -1.926 -0.568 -8.509 1.00 0.00 H +HETATM 264 X034 DMP C 1 0.134 -0.595 -9.055 1.00 0.00 C +HETATM 265 X035 DMP C 1 -0.050 -0.908 -10.145 1.00 0.00 H +HETATM 266 X036 DMP C 1 1.079 -1.162 -8.764 1.00 0.00 H +HETATM 267 X037 DMP C 1 0.295 0.994 -8.973 1.00 0.00 C +HETATM 268 X038 DMP C 1 0.765 1.402 -8.085 1.00 0.00 H +HETATM 269 X039 DMP C 1 1.012 1.326 -9.740 1.00 0.00 H +HETATM 270 X040 DMP C 1 -1.007 1.703 -9.183 1.00 0.00 C +HETATM 271 X041 DMP C 1 -1.451 1.891 -10.303 1.00 0.00 O +HETATM 272 X042 DMP C 1 -1.558 2.043 -8.039 1.00 0.00 O +HETATM 273 X043 DMP C 1 -2.770 2.842 -8.080 1.00 0.00 C +HETATM 274 X044 DMP C 1 -3.488 2.379 -8.670 1.00 0.00 H +HETATM 275 X045 DMP C 1 -2.590 3.790 -8.517 1.00 0.00 H +HETATM 276 X046 DMP C 1 -3.426 3.086 -6.700 1.00 0.00 C +HETATM 277 X047 DMP C 1 -4.451 3.418 -6.858 1.00 0.00 H +HETATM 278 X048 DMP C 1 -3.526 1.689 -5.977 1.00 0.00 C +HETATM 279 X049 DMP C 1 -2.808 0.950 -6.443 1.00 0.00 H +HETATM 280 X050 DMP C 1 -3.356 1.786 -4.895 1.00 0.00 H +HETATM 281 X051 DMP C 1 -4.832 1.199 -6.226 1.00 0.00 O +HETATM 282 X052 DMP C 1 -5.216 -0.324 -5.975 1.00 0.00 P +HETATM 283 X053 DMP C 1 -4.180 -1.199 -6.879 1.00 0.00 O +HETATM 284 X054 DMP C 1 -4.369 -2.612 -7.173 1.00 0.00 C +HETATM 285 X055 DMP C 1 -4.144 -2.800 -8.159 1.00 0.00 H +HETATM 286 X056 DMP C 1 -5.397 -2.822 -6.996 1.00 0.00 H +HETATM 287 X057 DMP C 1 -3.510 -3.505 -6.290 1.00 0.00 C +HETATM 288 X058 DMP C 1 -2.467 -3.498 -6.569 1.00 0.00 H +HETATM 289 X059 DMP C 1 -4.075 -4.836 -6.485 1.00 0.00 O +HETATM 290 X060 DMP C 1 -3.604 -5.172 -7.304 1.00 0.00 H +HETATM 291 X061 DMP C 1 -3.644 -3.284 -4.784 1.00 0.00 C +HETATM 292 X062 DMP C 1 -3.163 -2.312 -4.458 1.00 0.00 H +HETATM 293 X063 DMP C 1 -4.717 -3.239 -4.546 1.00 0.00 H +HETATM 294 X064 DMP C 1 -6.520 -0.552 -6.569 1.00 0.00 O +HETATM 295 X065 DMP C 1 -4.968 -0.708 -4.591 1.00 0.00 O +HETATM 296 X066 DMP C 1 -2.772 4.068 -5.865 1.00 0.00 O +HETATM 297 X067 DMP C 1 -3.339 4.548 -4.731 1.00 0.00 C +HETATM 298 X068 DMP C 1 -4.184 4.026 -4.096 1.00 0.00 O +HETATM 299 X069 DMP C 1 -3.062 -4.335 -4.043 1.00 0.00 O +HETATM 300 X070 DMP C 1 -3.176 -4.228 -3.090 1.00 0.00 H +HETATM 301 X071 DMP C 1 -2.946 1.767 5.508 1.00 0.00 H +HETATM 302 X072 DMP C 1 -2.855 2.091 4.458 1.00 0.00 C +HETATM 303 X073 DMP C 1 -2.220 1.345 3.968 1.00 0.00 H +HETATM 304 X074 DMP C 1 -3.863 2.085 4.089 1.00 0.00 H +HETATM 305 X075 DMP C 1 -2.337 3.543 4.385 1.00 0.00 C +HETATM 306 X076 DMP C 1 -1.429 3.532 4.965 1.00 0.00 H +HETATM 307 X077 DMP C 1 -3.065 4.251 4.804 1.00 0.00 H +HETATM 308 X078 DMP C 1 -1.893 3.975 3.004 1.00 0.00 C +HETATM 309 X079 DMP C 1 -1.131 3.306 2.567 1.00 0.00 H +HETATM 310 X080 DMP C 1 -2.675 3.908 2.298 1.00 0.00 H +HETATM 311 X081 DMP C 1 -1.344 5.379 2.992 1.00 0.00 C +HETATM 312 X082 DMP C 1 -2.091 6.057 2.610 1.00 0.00 H +HETATM 313 X083 DMP C 1 -1.166 5.586 4.026 1.00 0.00 H +HETATM 314 X084 DMP C 1 -0.136 5.569 2.111 1.00 0.00 C +HETATM 315 X085 DMP C 1 -0.473 5.353 1.122 1.00 0.00 H +HETATM 316 X086 DMP C 1 0.643 4.850 2.350 1.00 0.00 H +HETATM 317 X087 DMP C 1 0.461 7.002 2.209 1.00 0.00 C +HETATM 318 X088 DMP C 1 0.969 7.110 3.149 1.00 0.00 H +HETATM 319 X089 DMP C 1 -0.280 7.810 2.069 1.00 0.00 H +HETATM 320 X090 DMP C 1 1.599 7.184 1.316 1.00 0.00 C +HETATM 321 X091 DMP C 1 2.214 6.264 1.165 1.00 0.00 H +HETATM 322 X092 DMP C 1 2.373 7.867 1.829 1.00 0.00 H +HETATM 323 X093 DMP C 1 1.236 7.759 -0.032 1.00 0.00 C +HETATM 324 X094 DMP C 1 2.114 7.625 -0.602 1.00 0.00 H +HETATM 325 X095 DMP C 1 1.128 8.831 0.060 1.00 0.00 H +HETATM 326 X096 DMP C 1 0.053 7.057 -0.758 1.00 0.00 C +HETATM 327 X097 DMP C 1 -0.859 7.153 -0.226 1.00 0.00 H +HETATM 328 X098 DMP C 1 0.280 6.018 -0.784 1.00 0.00 H +HETATM 329 X099 DMP C 1 -0.086 7.567 -2.196 1.00 0.00 C +HETATM 330 X100 DMP C 1 0.740 7.043 -2.692 1.00 0.00 H +HETATM 331 X101 DMP C 1 0.165 8.608 -2.206 1.00 0.00 H +HETATM 332 X102 DMP C 1 -1.436 7.359 -2.910 1.00 0.00 C +HETATM 333 X103 DMP C 1 -1.573 8.130 -3.741 1.00 0.00 H +HETATM 334 X104 DMP C 1 -2.255 7.604 -2.191 1.00 0.00 H +HETATM 335 X105 DMP C 1 -1.722 5.962 -3.383 1.00 0.00 C +HETATM 336 X106 DMP C 1 -0.876 5.568 -3.841 1.00 0.00 H +HETATM 337 X107 DMP C 1 -1.916 5.315 -2.528 1.00 0.00 H +HETATM 338 X108 DMP C 1 -2.900 5.963 -4.382 1.00 0.00 C +HETATM 339 X109 DMP C 1 -3.745 6.561 -4.061 1.00 0.00 H +HETATM 340 X110 DMP C 1 -2.623 6.390 -5.328 1.00 0.00 H +TER 341 DMP C 1 +HETATM 342 X000 DMP D 1 3.373 2.069 2.892 1.00 0.00 H +HETATM 343 X001 DMP D 1 4.357 1.784 3.326 1.00 0.00 C +HETATM 344 X002 DMP D 1 4.950 1.401 2.496 1.00 0.00 H +HETATM 345 X003 DMP D 1 4.771 2.729 3.616 1.00 0.00 H +HETATM 346 X004 DMP D 1 4.322 0.736 4.430 1.00 0.00 C +HETATM 347 X005 DMP D 1 3.553 0.996 5.162 1.00 0.00 H +HETATM 348 X006 DMP D 1 5.212 0.840 5.048 1.00 0.00 H +HETATM 349 X007 DMP D 1 4.115 -0.706 3.910 1.00 0.00 C +HETATM 350 X008 DMP D 1 3.585 -0.783 2.960 1.00 0.00 H +HETATM 351 X009 DMP D 1 5.152 -1.030 3.835 1.00 0.00 H +HETATM 352 X010 DMP D 1 3.467 -1.714 4.868 1.00 0.00 C +HETATM 353 X011 DMP D 1 2.607 -1.347 5.296 1.00 0.00 H +HETATM 354 X012 DMP D 1 4.112 -1.783 5.682 1.00 0.00 H +HETATM 355 X013 DMP D 1 3.284 -3.125 4.338 1.00 0.00 C +HETATM 356 X014 DMP D 1 3.244 -3.852 5.161 1.00 0.00 H +HETATM 357 X015 DMP D 1 4.238 -3.354 3.876 1.00 0.00 H +HETATM 358 X016 DMP D 1 2.131 -3.373 3.408 1.00 0.00 C +HETATM 359 X017 DMP D 1 2.486 -4.073 2.631 1.00 0.00 H +HETATM 360 X018 DMP D 1 1.801 -2.483 2.915 1.00 0.00 H +HETATM 361 X019 DMP D 1 0.933 -3.890 4.117 1.00 0.00 C +HETATM 362 X020 DMP D 1 0.808 -3.194 4.917 1.00 0.00 H +HETATM 363 X021 DMP D 1 1.220 -4.822 4.524 1.00 0.00 H +HETATM 364 X022 DMP D 1 -0.322 -4.103 3.290 1.00 0.00 C +HETATM 365 X023 DMP D 1 -1.182 -4.065 3.909 1.00 0.00 H +HETATM 366 X024 DMP D 1 -0.402 -3.292 2.638 1.00 0.00 H +HETATM 367 X025 DMP D 1 -0.326 -5.399 2.524 1.00 0.00 C +HETATM 368 X026 DMP D 1 -0.438 -6.237 3.206 1.00 0.00 H +HETATM 369 X027 DMP D 1 0.588 -5.548 1.927 1.00 0.00 H +HETATM 370 X028 DMP D 1 -1.516 -5.363 1.572 1.00 0.00 C +HETATM 371 X029 DMP D 1 -2.302 -4.841 2.094 1.00 0.00 H +HETATM 372 X030 DMP D 1 -1.304 -4.751 0.667 1.00 0.00 H +HETATM 373 X031 DMP D 1 -2.123 -6.730 1.189 1.00 0.00 C +HETATM 374 X032 DMP D 1 -2.996 -6.509 0.568 1.00 0.00 H +HETATM 375 X033 DMP D 1 -2.506 -7.095 2.129 1.00 0.00 H +HETATM 376 X034 DMP D 1 -1.214 -7.839 0.507 1.00 0.00 C +HETATM 377 X035 DMP D 1 -0.185 -7.659 0.788 1.00 0.00 H +HETATM 378 X036 DMP D 1 -1.488 -8.761 1.032 1.00 0.00 H +HETATM 379 X037 DMP D 1 -1.292 -7.988 -0.979 1.00 0.00 C +HETATM 380 X038 DMP D 1 -0.392 -8.510 -1.325 1.00 0.00 H +HETATM 381 X039 DMP D 1 -2.110 -8.660 -1.112 1.00 0.00 H +HETATM 382 X040 DMP D 1 -1.495 -6.689 -1.781 1.00 0.00 C +HETATM 383 X041 DMP D 1 -2.654 -6.456 -2.239 1.00 0.00 O +HETATM 384 X042 DMP D 1 -0.507 -5.789 -1.936 1.00 0.00 O +HETATM 385 X043 DMP D 1 0.814 -6.122 -1.429 1.00 0.00 C +HETATM 386 X044 DMP D 1 1.128 -7.193 -1.715 1.00 0.00 H +HETATM 387 X045 DMP D 1 0.734 -6.082 -0.313 1.00 0.00 H +HETATM 388 X046 DMP D 1 1.876 -5.183 -1.874 1.00 0.00 C +HETATM 389 X047 DMP D 1 2.677 -5.357 -1.135 1.00 0.00 H +HETATM 390 X048 DMP D 1 2.639 -5.477 -3.148 1.00 0.00 C +HETATM 391 X049 DMP D 1 3.376 -6.271 -2.986 1.00 0.00 H +HETATM 392 X050 DMP D 1 3.319 -4.685 -3.377 1.00 0.00 H +HETATM 393 X051 DMP D 1 1.836 -5.836 -4.265 1.00 0.00 O +HETATM 394 X052 DMP D 1 1.536 -7.382 -4.530 1.00 0.00 P +HETATM 395 X053 DMP D 1 1.205 -7.414 -6.087 1.00 0.00 O +HETATM 396 X054 DMP D 1 0.760 -6.275 -6.818 1.00 0.00 C +HETATM 397 X055 DMP D 1 0.779 -6.480 -7.878 1.00 0.00 H +HETATM 398 X056 DMP D 1 1.417 -5.446 -6.667 1.00 0.00 H +HETATM 399 X057 DMP D 1 -0.619 -5.708 -6.376 1.00 0.00 C +HETATM 400 X058 DMP D 1 -0.658 -4.633 -6.759 1.00 0.00 H +HETATM 401 X059 DMP D 1 -0.952 -5.707 -4.890 1.00 0.00 N +HETATM 402 X060 DMP D 1 -1.836 -5.227 -4.701 1.00 0.00 H +HETATM 403 X061 DMP D 1 -0.983 -6.681 -4.555 1.00 0.00 H +HETATM 404 X062 DMP D 1 -0.264 -5.302 -4.273 1.00 0.00 H +HETATM 405 X063 DMP D 1 -1.779 -6.311 -7.170 1.00 0.00 C +HETATM 406 X064 DMP D 1 0.293 -7.718 -3.772 1.00 0.00 O +HETATM 407 X065 DMP D 1 2.774 -8.068 -4.244 1.00 0.00 O +HETATM 408 X066 DMP D 1 1.451 -3.785 -1.750 1.00 0.00 O +HETATM 409 X067 DMP D 1 1.466 -3.203 -0.521 1.00 0.00 C +HETATM 410 X068 DMP D 1 1.508 -3.875 0.525 1.00 0.00 O +HETATM 411 X069 DMP D 1 -2.539 -7.089 -6.694 1.00 0.00 O +HETATM 412 X070 DMP D 1 -2.186 -5.612 -8.051 1.00 0.00 O +HETATM 413 X071 DMP D 1 1.397 -4.250 7.045 1.00 0.00 H +HETATM 414 X072 DMP D 1 1.776 -3.585 7.773 1.00 0.00 C +HETATM 415 X073 DMP D 1 2.793 -3.419 7.422 1.00 0.00 H +HETATM 416 X074 DMP D 1 1.762 -4.008 8.845 1.00 0.00 H +HETATM 417 X075 DMP D 1 0.829 -2.390 7.707 1.00 0.00 C +HETATM 418 X076 DMP D 1 -0.206 -2.651 7.498 1.00 0.00 H +HETATM 419 X077 DMP D 1 1.120 -1.868 6.768 1.00 0.00 H +HETATM 420 X078 DMP D 1 0.896 -1.467 9.029 1.00 0.00 C +HETATM 421 X079 DMP D 1 1.911 -1.255 9.212 1.00 0.00 H +HETATM 422 X080 DMP D 1 0.408 -1.958 9.914 1.00 0.00 H +HETATM 423 X081 DMP D 1 0.042 -0.182 8.877 1.00 0.00 C +HETATM 424 X082 DMP D 1 -0.867 -0.448 8.379 1.00 0.00 H +HETATM 425 X083 DMP D 1 -0.317 0.116 9.897 1.00 0.00 H +HETATM 426 X084 DMP D 1 0.679 1.026 8.271 1.00 0.00 C +HETATM 427 X085 DMP D 1 0.049 1.902 8.291 1.00 0.00 H +HETATM 428 X086 DMP D 1 1.462 1.379 8.979 1.00 0.00 H +HETATM 429 X087 DMP D 1 1.274 0.846 6.882 1.00 0.00 C +HETATM 430 X088 DMP D 1 2.017 0.109 6.965 1.00 0.00 H +HETATM 431 X089 DMP D 1 1.842 1.737 6.706 1.00 0.00 H +HETATM 432 X090 DMP D 1 0.267 0.557 5.719 1.00 0.00 C +HETATM 433 X091 DMP D 1 -0.696 0.857 6.065 1.00 0.00 H +HETATM 434 X092 DMP D 1 0.115 -0.488 5.619 1.00 0.00 H +HETATM 435 X093 DMP D 1 0.623 1.254 4.359 1.00 0.00 C +HETATM 436 X094 DMP D 1 1.528 1.848 4.435 1.00 0.00 H +HETATM 437 X095 DMP D 1 -0.047 2.055 4.137 1.00 0.00 H +HETATM 438 X096 DMP D 1 0.685 0.339 3.158 1.00 0.00 C +HETATM 439 X097 DMP D 1 -0.241 -0.275 3.169 1.00 0.00 H +HETATM 440 X098 DMP D 1 1.536 -0.252 3.408 1.00 0.00 H +HETATM 441 X099 DMP D 1 0.944 1.082 1.860 1.00 0.00 C +HETATM 442 X100 DMP D 1 1.442 1.993 2.067 1.00 0.00 H +HETATM 443 X101 DMP D 1 0.023 1.397 1.375 1.00 0.00 H +HETATM 444 X102 DMP D 1 1.829 0.311 0.848 1.00 0.00 C +HETATM 445 X103 DMP D 1 2.855 0.424 1.104 1.00 0.00 H +HETATM 446 X104 DMP D 1 1.866 0.622 -0.202 1.00 0.00 H +HETATM 447 X105 DMP D 1 1.531 -1.129 0.799 1.00 0.00 C +HETATM 448 X106 DMP D 1 2.410 -1.570 1.222 1.00 0.00 H +HETATM 449 X107 DMP D 1 0.690 -1.471 1.477 1.00 0.00 H +HETATM 450 X108 DMP D 1 1.349 -1.729 -0.580 1.00 0.00 C +HETATM 451 X109 DMP D 1 0.398 -1.452 -1.037 1.00 0.00 H +HETATM 452 X110 DMP D 1 2.199 -1.483 -1.217 1.00 0.00 H +TER 453 DMP D 1 +HETATM 454 X000 DOP E 1 4.870 -2.882 0.425 1.00 0.00 C +HETATM 455 X001 DOP E 1 3.894 -3.028 0.843 1.00 0.00 H +HETATM 456 X002 DOP E 1 5.362 -3.830 0.579 1.00 0.00 H +HETATM 457 X003 DOP E 1 5.490 -1.715 1.130 1.00 0.00 C +HETATM 458 X004 DOP E 1 5.573 -2.069 2.157 1.00 0.00 H +HETATM 459 X005 DOP E 1 4.854 -0.826 1.118 1.00 0.00 H +HETATM 460 X006 DOP E 1 6.924 -1.331 0.634 1.00 0.00 C +HETATM 461 X007 DOP E 1 7.466 -2.175 0.339 1.00 0.00 H +HETATM 462 X008 DOP E 1 6.809 -0.737 -0.219 1.00 0.00 H +HETATM 463 X009 DOP E 1 7.627 -0.517 1.712 1.00 0.00 C +HETATM 464 X010 DOP E 1 7.148 -0.734 2.686 1.00 0.00 H +HETATM 465 X011 DOP E 1 8.722 -0.751 1.650 1.00 0.00 H +HETATM 466 X012 DOP E 1 7.600 1.005 1.505 1.00 0.00 C +HETATM 467 X013 DOP E 1 8.178 1.213 0.619 1.00 0.00 H +HETATM 468 X014 DOP E 1 6.567 1.357 1.238 1.00 0.00 H +HETATM 469 X015 DOP E 1 7.996 1.826 2.723 1.00 0.00 C +HETATM 470 X016 DOP E 1 7.124 1.831 3.389 1.00 0.00 H +HETATM 471 X017 DOP E 1 8.686 1.250 3.286 1.00 0.00 H +HETATM 472 X018 DOP E 1 8.623 3.208 2.542 1.00 0.00 C +HETATM 473 X019 DOP E 1 8.505 3.704 3.518 1.00 0.00 H +HETATM 474 X020 DOP E 1 9.674 3.099 2.322 1.00 0.00 H +HETATM 475 X021 DOP E 1 7.968 4.073 1.554 1.00 0.00 C +HETATM 476 X022 DOP E 1 8.411 3.971 0.551 1.00 0.00 H +HETATM 477 X023 DOP E 1 7.060 4.993 1.753 1.00 0.00 C +HETATM 478 X024 DOP E 1 6.894 5.700 0.968 1.00 0.00 H +HETATM 479 X025 DOP E 1 6.420 5.338 3.010 1.00 0.00 C +HETATM 480 X026 DOP E 1 6.714 4.602 3.792 1.00 0.00 H +HETATM 481 X027 DOP E 1 6.756 6.377 3.308 1.00 0.00 H +HETATM 482 X028 DOP E 1 4.907 5.333 2.801 1.00 0.00 C +HETATM 483 X029 DOP E 1 4.576 6.095 2.125 1.00 0.00 H +HETATM 484 X030 DOP E 1 4.586 4.387 2.373 1.00 0.00 H +HETATM 485 X031 DOP E 1 4.300 5.335 4.188 1.00 0.00 C +HETATM 486 X032 DOP E 1 4.724 4.596 4.814 1.00 0.00 H +HETATM 487 X033 DOP E 1 4.417 6.291 4.748 1.00 0.00 H +HETATM 488 X034 DOP E 1 2.829 4.987 4.184 1.00 0.00 C +HETATM 489 X035 DOP E 1 2.260 5.884 3.875 1.00 0.00 H +HETATM 490 X036 DOP E 1 2.636 4.243 3.354 1.00 0.00 H +HETATM 491 X037 DOP E 1 2.439 4.435 5.563 1.00 0.00 C +HETATM 492 X038 DOP E 1 2.955 3.497 5.660 1.00 0.00 H +HETATM 493 X039 DOP E 1 2.876 4.986 6.378 1.00 0.00 H +HETATM 494 X040 DOP E 1 0.961 4.391 5.891 1.00 0.00 C +HETATM 495 X041 DOP E 1 0.376 3.941 5.116 1.00 0.00 H +HETATM 496 X042 DOP E 1 0.866 3.743 6.749 1.00 0.00 H +HETATM 497 X043 DOP E 1 0.346 5.771 6.209 1.00 0.00 C +HETATM 498 X044 DOP E 1 0.525 6.527 5.447 1.00 0.00 H +HETATM 499 X045 DOP E 1 -0.700 5.655 6.139 1.00 0.00 H +HETATM 500 X046 DOP E 1 0.492 6.301 7.628 1.00 0.00 C +HETATM 501 X047 DOP E 1 0.070 7.290 7.600 1.00 0.00 H +HETATM 502 X048 DOP E 1 1.533 6.386 7.936 1.00 0.00 H +HETATM 503 X049 DOP E 1 -0.039 5.617 8.327 1.00 0.00 H +HETATM 504 X050 DOP E 1 4.663 -2.616 -1.090 1.00 0.00 C +HETATM 505 X051 DOP E 1 4.464 -3.444 -1.966 1.00 0.00 O +HETATM 506 X052 DOP E 1 4.580 -1.292 -1.334 1.00 0.00 O +HETATM 507 X053 DOP E 1 4.615 -0.891 -2.702 1.00 0.00 C +HETATM 508 X054 DOP E 1 5.585 -0.714 -3.049 1.00 0.00 H +HETATM 509 X055 DOP E 1 4.200 -1.608 -3.355 1.00 0.00 H +HETATM 510 X056 DOP E 1 3.840 0.471 -2.797 1.00 0.00 C +HETATM 511 X057 DOP E 1 2.835 0.335 -2.654 1.00 0.00 H +HETATM 512 X058 DOP E 1 4.093 1.140 -4.155 1.00 0.00 C +HETATM 513 X059 DOP E 1 5.116 0.800 -4.372 1.00 0.00 H +HETATM 514 X060 DOP E 1 4.038 2.218 -4.144 1.00 0.00 H +HETATM 515 X061 DOP E 1 3.263 0.645 -5.148 1.00 0.00 O +HETATM 516 X062 DOP E 1 3.841 0.210 -6.569 1.00 0.00 P +HETATM 517 X063 DOP E 1 3.825 1.417 -7.437 1.00 0.00 O +HETATM 518 X064 DOP E 1 3.009 1.104 -7.892 1.00 0.00 H +HETATM 519 X065 DOP E 1 5.185 -0.314 -6.358 1.00 0.00 O +HETATM 520 X066 DOP E 1 2.833 -0.559 -7.337 1.00 0.00 O +HETATM 521 X067 DOP E 1 4.170 1.362 -1.700 1.00 0.00 O +HETATM 522 X068 DOP E 1 5.437 1.802 -1.577 1.00 0.00 C +HETATM 523 X069 DOP E 1 6.428 1.305 -2.016 1.00 0.00 O +HETATM 524 X070 DOP E 1 5.553 3.111 -0.776 1.00 0.00 C +HETATM 525 X071 DOP E 1 6.574 3.317 -0.585 1.00 0.00 H +HETATM 526 X072 DOP E 1 5.013 3.106 0.130 1.00 0.00 H +HETATM 527 X073 DOP E 1 4.944 4.033 -1.710 1.00 0.00 C +HETATM 528 X074 DOP E 1 3.896 3.746 -1.756 1.00 0.00 H +HETATM 529 X075 DOP E 1 5.276 3.883 -2.710 1.00 0.00 H +HETATM 530 X076 DOP E 1 5.039 5.524 -1.376 1.00 0.00 C +HETATM 531 X077 DOP E 1 4.906 5.664 -0.270 1.00 0.00 H +HETATM 532 X078 DOP E 1 6.114 5.828 -1.562 1.00 0.00 H +HETATM 533 X079 DOP E 1 4.093 6.394 -2.258 1.00 0.00 C +HETATM 534 X080 DOP E 1 3.101 6.106 -1.961 1.00 0.00 H +HETATM 535 X081 DOP E 1 4.126 7.459 -2.015 1.00 0.00 H +HETATM 536 X082 DOP E 1 4.020 6.069 -3.690 1.00 0.00 C +HETATM 537 X083 DOP E 1 4.966 5.809 -4.057 1.00 0.00 H +HETATM 538 X084 DOP E 1 3.862 7.034 -4.052 1.00 0.00 H +HETATM 539 X085 DOP E 1 2.857 5.141 -4.127 1.00 0.00 C +HETATM 540 X086 DOP E 1 2.961 4.180 -3.538 1.00 0.00 H +HETATM 541 X087 DOP E 1 1.940 5.642 -3.804 1.00 0.00 H +HETATM 542 X088 DOP E 1 2.769 4.743 -5.566 1.00 0.00 C +HETATM 543 X089 DOP E 1 2.790 5.604 -6.304 1.00 0.00 H +HETATM 544 X090 DOP E 1 3.623 4.203 -5.755 1.00 0.00 H +HETATM 545 X091 DOP E 1 1.511 3.865 -5.616 1.00 0.00 C +HETATM 546 X092 DOP E 1 1.495 3.009 -4.946 1.00 0.00 H +HETATM 547 X093 DOP E 1 0.413 3.996 -6.438 1.00 0.00 C +HETATM 548 X094 DOP E 1 -0.366 3.256 -6.296 1.00 0.00 H +HETATM 549 X095 DOP E 1 0.212 4.876 -7.647 1.00 0.00 C +HETATM 550 X096 DOP E 1 1.217 5.027 -8.106 1.00 0.00 H +HETATM 551 X097 DOP E 1 -0.469 4.343 -8.303 1.00 0.00 H +HETATM 552 X098 DOP E 1 -0.547 6.182 -7.357 1.00 0.00 C +HETATM 553 X099 DOP E 1 -0.651 6.646 -8.321 1.00 0.00 H +HETATM 554 X100 DOP E 1 -1.550 5.956 -7.080 1.00 0.00 H +HETATM 555 X101 DOP E 1 0.085 7.096 -6.309 1.00 0.00 C +HETATM 556 X102 DOP E 1 -0.400 6.851 -5.381 1.00 0.00 H +HETATM 557 X103 DOP E 1 1.144 6.830 -6.258 1.00 0.00 H +HETATM 558 X104 DOP E 1 -0.139 8.571 -6.490 1.00 0.00 C +HETATM 559 X105 DOP E 1 0.381 8.904 -7.357 1.00 0.00 H +HETATM 560 X106 DOP E 1 -1.230 8.876 -6.673 1.00 0.00 H +HETATM 561 X107 DOP E 1 0.417 9.462 -5.372 1.00 0.00 C +HETATM 562 X108 DOP E 1 0.493 10.488 -5.702 1.00 0.00 H +HETATM 563 X109 DOP E 1 -0.313 9.500 -4.621 1.00 0.00 H +HETATM 564 X110 DOP E 1 1.723 9.114 -4.746 1.00 0.00 C +HETATM 565 X111 DOP E 1 1.725 9.520 -3.674 1.00 0.00 H +HETATM 566 X112 DOP E 1 1.878 8.047 -4.545 1.00 0.00 H +HETATM 567 X113 DOP E 1 3.059 9.558 -5.375 1.00 0.00 C +HETATM 568 X114 DOP E 1 3.001 10.640 -5.525 1.00 0.00 H +HETATM 569 X115 DOP E 1 3.887 9.373 -4.684 1.00 0.00 H +HETATM 570 X116 DOP E 1 3.378 8.829 -6.636 1.00 0.00 C +HETATM 571 X117 DOP E 1 2.578 8.948 -7.404 1.00 0.00 H +HETATM 572 X118 DOP E 1 3.399 7.790 -6.371 1.00 0.00 H +HETATM 573 X119 DOP E 1 4.362 9.106 -7.080 1.00 0.00 H +TER 574 DOP E 1 +HETATM 575 X000 DOP F 1 2.847 -7.419 1.730 1.00 0.00 C +HETATM 576 X001 DOP F 1 1.813 -7.832 1.698 1.00 0.00 H +HETATM 577 X002 DOP F 1 2.758 -6.405 1.278 1.00 0.00 H +HETATM 578 X003 DOP F 1 3.387 -7.215 3.201 1.00 0.00 C +HETATM 579 X004 DOP F 1 2.650 -6.644 3.793 1.00 0.00 H +HETATM 580 X005 DOP F 1 3.565 -8.174 3.688 1.00 0.00 H +HETATM 581 X006 DOP F 1 4.660 -6.373 3.380 1.00 0.00 C +HETATM 582 X007 DOP F 1 4.651 -5.404 2.843 1.00 0.00 H +HETATM 583 X008 DOP F 1 4.681 -6.114 4.468 1.00 0.00 H +HETATM 584 X009 DOP F 1 5.976 -7.011 2.959 1.00 0.00 C +HETATM 585 X010 DOP F 1 5.757 -8.027 3.245 1.00 0.00 H +HETATM 586 X011 DOP F 1 6.118 -6.968 1.865 1.00 0.00 H +HETATM 587 X012 DOP F 1 7.235 -6.501 3.677 1.00 0.00 C +HETATM 588 X013 DOP F 1 7.204 -6.817 4.681 1.00 0.00 H +HETATM 589 X014 DOP F 1 8.137 -6.973 3.343 1.00 0.00 H +HETATM 590 X015 DOP F 1 7.478 -4.991 3.447 1.00 0.00 C +HETATM 591 X016 DOP F 1 7.801 -4.792 2.388 1.00 0.00 H +HETATM 592 X017 DOP F 1 6.516 -4.509 3.596 1.00 0.00 H +HETATM 593 X018 DOP F 1 8.516 -4.380 4.367 1.00 0.00 C +HETATM 594 X019 DOP F 1 8.322 -4.415 5.429 1.00 0.00 H +HETATM 595 X020 DOP F 1 9.557 -4.848 4.184 1.00 0.00 H +HETATM 596 X021 DOP F 1 8.694 -2.939 3.936 1.00 0.00 C +HETATM 597 X022 DOP F 1 8.953 -2.809 2.879 1.00 0.00 H +HETATM 598 X023 DOP F 1 8.561 -1.885 4.735 1.00 0.00 C +HETATM 599 X024 DOP F 1 8.717 -0.908 4.314 1.00 0.00 H +HETATM 600 X025 DOP F 1 8.238 -1.726 6.211 1.00 0.00 C +HETATM 601 X026 DOP F 1 8.456 -2.678 6.714 1.00 0.00 H +HETATM 602 X027 DOP F 1 8.775 -0.831 6.495 1.00 0.00 H +HETATM 603 X028 DOP F 1 6.738 -1.527 6.422 1.00 0.00 C +HETATM 604 X029 DOP F 1 6.508 -0.757 5.723 1.00 0.00 H +HETATM 605 X030 DOP F 1 6.283 -2.452 6.106 1.00 0.00 H +HETATM 606 X031 DOP F 1 6.375 -0.977 7.830 1.00 0.00 C +HETATM 607 X032 DOP F 1 6.669 -1.667 8.619 1.00 0.00 H +HETATM 608 X033 DOP F 1 6.954 -0.081 8.067 1.00 0.00 H +HETATM 609 X034 DOP F 1 4.936 -0.546 7.962 1.00 0.00 C +HETATM 610 X035 DOP F 1 4.584 -0.195 6.981 1.00 0.00 H +HETATM 611 X036 DOP F 1 4.390 -1.458 8.219 1.00 0.00 H +HETATM 612 X037 DOP F 1 4.545 0.440 9.065 1.00 0.00 C +HETATM 613 X038 DOP F 1 3.442 0.522 8.966 1.00 0.00 H +HETATM 614 X039 DOP F 1 4.701 -0.043 10.035 1.00 0.00 H +HETATM 615 X040 DOP F 1 5.152 1.835 9.019 1.00 0.00 C +HETATM 616 X041 DOP F 1 4.664 2.492 9.726 1.00 0.00 H +HETATM 617 X042 DOP F 1 6.250 1.800 9.344 1.00 0.00 H +HETATM 618 X043 DOP F 1 4.971 2.602 7.684 1.00 0.00 C +HETATM 619 X044 DOP F 1 4.263 2.075 7.063 1.00 0.00 H +HETATM 620 X045 DOP F 1 4.539 3.559 7.877 1.00 0.00 H +HETATM 621 X046 DOP F 1 6.323 2.917 6.993 1.00 0.00 C +HETATM 622 X047 DOP F 1 6.920 2.029 7.056 1.00 0.00 H +HETATM 623 X048 DOP F 1 6.858 3.734 7.492 1.00 0.00 H +HETATM 624 X049 DOP F 1 6.393 3.183 5.942 1.00 0.00 H +HETATM 625 X050 DOP F 1 3.805 -8.216 0.906 1.00 0.00 C +HETATM 626 X051 DOP F 1 4.155 -9.328 1.183 1.00 0.00 O +HETATM 627 X052 DOP F 1 4.169 -7.468 -0.126 1.00 0.00 O +HETATM 628 X053 DOP F 1 5.045 -8.054 -1.133 1.00 0.00 C +HETATM 629 X054 DOP F 1 4.421 -8.524 -1.868 1.00 0.00 H +HETATM 630 X055 DOP F 1 5.726 -8.758 -0.757 1.00 0.00 H +HETATM 631 X056 DOP F 1 5.873 -6.827 -1.685 1.00 0.00 C +HETATM 632 X057 DOP F 1 5.258 -5.946 -1.468 1.00 0.00 H +HETATM 633 X058 DOP F 1 6.087 -6.903 -3.211 1.00 0.00 C +HETATM 634 X059 DOP F 1 5.189 -7.246 -3.784 1.00 0.00 H +HETATM 635 X060 DOP F 1 6.912 -7.529 -3.498 1.00 0.00 H +HETATM 636 X061 DOP F 1 6.419 -5.536 -3.507 1.00 0.00 O +HETATM 637 X062 DOP F 1 7.774 -5.327 -4.284 1.00 0.00 P +HETATM 638 X063 DOP F 1 7.692 -3.780 -4.510 1.00 0.00 O +HETATM 639 X064 DOP F 1 7.018 -3.218 -5.615 1.00 0.00 C +HETATM 640 X065 DOP F 1 7.251 -3.805 -6.506 1.00 0.00 H +HETATM 641 X066 DOP F 1 7.379 -2.188 -5.747 1.00 0.00 H +HETATM 642 X067 DOP F 1 5.551 -3.108 -5.208 1.00 0.00 C +HETATM 643 X068 DOP F 1 5.207 -2.073 -5.129 1.00 0.00 H +HETATM 644 X069 DOP F 1 5.469 -3.596 -4.284 1.00 0.00 H +HETATM 645 X070 DOP F 1 4.525 -3.698 -6.076 1.00 0.00 N +HETATM 646 X071 DOP F 1 4.528 -5.139 -5.979 1.00 0.00 C +HETATM 647 X072 DOP F 1 3.706 -5.598 -6.539 1.00 0.00 H +HETATM 648 X073 DOP F 1 4.420 -5.432 -4.904 1.00 0.00 H +HETATM 649 X074 DOP F 1 5.535 -5.488 -6.253 1.00 0.00 H +HETATM 650 X075 DOP F 1 3.236 -3.237 -5.500 1.00 0.00 C +HETATM 651 X076 DOP F 1 3.472 -2.972 -4.471 1.00 0.00 H +HETATM 652 X077 DOP F 1 2.841 -2.386 -6.057 1.00 0.00 H +HETATM 653 X078 DOP F 1 2.525 -4.046 -5.487 1.00 0.00 H +HETATM 654 X079 DOP F 1 4.653 -3.322 -7.509 1.00 0.00 C +HETATM 655 X080 DOP F 1 5.659 -3.480 -7.824 1.00 0.00 H +HETATM 656 X081 DOP F 1 4.434 -2.302 -7.582 1.00 0.00 H +HETATM 657 X082 DOP F 1 3.925 -3.877 -8.090 1.00 0.00 H +HETATM 658 X083 DOP F 1 7.553 -5.923 -5.593 1.00 0.00 O +HETATM 659 X084 DOP F 1 8.932 -5.731 -3.471 1.00 0.00 O +HETATM 660 X085 DOP F 1 7.125 -6.803 -0.893 1.00 0.00 O +HETATM 661 X086 DOP F 1 7.815 -5.650 -0.619 1.00 0.00 C +HETATM 662 X087 DOP F 1 7.263 -4.589 -0.630 1.00 0.00 O +HETATM 663 X088 DOP F 1 9.281 -5.862 -0.387 1.00 0.00 C +HETATM 664 X089 DOP F 1 9.592 -6.670 -1.059 1.00 0.00 H +HETATM 665 X090 DOP F 1 9.424 -6.210 0.599 1.00 0.00 H +HETATM 666 X091 DOP F 1 10.192 -4.682 -0.583 1.00 0.00 C +HETATM 667 X092 DOP F 1 9.889 -4.190 -1.531 1.00 0.00 H +HETATM 668 X093 DOP F 1 11.150 -5.252 -0.652 1.00 0.00 H +HETATM 669 X094 DOP F 1 10.217 -3.703 0.655 1.00 0.00 C +HETATM 670 X095 DOP F 1 9.288 -3.169 0.876 1.00 0.00 H +HETATM 671 X096 DOP F 1 10.415 -4.212 1.572 1.00 0.00 H +HETATM 672 X097 DOP F 1 11.230 -2.612 0.460 1.00 0.00 C +HETATM 673 X098 DOP F 1 12.220 -3.023 0.637 1.00 0.00 H +HETATM 674 X099 DOP F 1 11.085 -1.885 1.277 1.00 0.00 H +HETATM 675 X100 DOP F 1 11.336 -1.874 -0.880 1.00 0.00 C +HETATM 676 X101 DOP F 1 12.144 -1.156 -0.898 1.00 0.00 H +HETATM 677 X102 DOP F 1 11.699 -2.502 -1.674 1.00 0.00 H +HETATM 678 X103 DOP F 1 10.022 -1.227 -1.382 1.00 0.00 C +HETATM 679 X104 DOP F 1 9.416 -1.907 -2.024 1.00 0.00 H +HETATM 680 X105 DOP F 1 9.322 -0.985 -0.556 1.00 0.00 H +HETATM 681 X106 DOP F 1 10.183 -0.022 -2.184 1.00 0.00 C +HETATM 682 X107 DOP F 1 10.965 -0.275 -2.859 1.00 0.00 H +HETATM 683 X108 DOP F 1 9.301 0.200 -2.870 1.00 0.00 H +HETATM 684 X109 DOP F 1 10.447 1.109 -1.247 1.00 0.00 C +HETATM 685 X110 DOP F 1 10.930 0.760 -0.347 1.00 0.00 H +HETATM 686 X111 DOP F 1 10.040 2.451 -1.331 1.00 0.00 C +HETATM 687 X112 DOP F 1 10.252 3.125 -0.509 1.00 0.00 H +HETATM 688 X113 DOP F 1 9.205 3.095 -2.383 1.00 0.00 C +HETATM 689 X114 DOP F 1 9.286 2.387 -3.201 1.00 0.00 H +HETATM 690 X115 DOP F 1 8.168 3.186 -2.025 1.00 0.00 H +HETATM 691 X116 DOP F 1 9.609 4.485 -2.931 1.00 0.00 C +HETATM 692 X117 DOP F 1 9.164 5.295 -2.301 1.00 0.00 H +HETATM 693 X118 DOP F 1 10.700 4.564 -2.898 1.00 0.00 H +HETATM 694 X119 DOP F 1 9.052 4.786 -4.320 1.00 0.00 C +HETATM 695 X120 DOP F 1 9.215 5.812 -4.551 1.00 0.00 H +HETATM 696 X121 DOP F 1 9.623 4.232 -5.056 1.00 0.00 H +HETATM 697 X122 DOP F 1 7.559 4.601 -4.370 1.00 0.00 C +HETATM 698 X123 DOP F 1 7.341 3.672 -3.909 1.00 0.00 H +HETATM 699 X124 DOP F 1 7.126 5.421 -3.795 1.00 0.00 H +HETATM 700 X125 DOP F 1 6.931 4.583 -5.767 1.00 0.00 C +HETATM 701 X126 DOP F 1 5.898 4.282 -5.581 1.00 0.00 H +HETATM 702 X127 DOP F 1 6.878 5.538 -6.369 1.00 0.00 H +HETATM 703 X128 DOP F 1 7.434 3.590 -6.824 1.00 0.00 C +HETATM 704 X129 DOP F 1 7.001 3.941 -7.721 1.00 0.00 H +HETATM 705 X130 DOP F 1 8.524 3.686 -6.972 1.00 0.00 H +HETATM 706 X131 DOP F 1 6.981 2.124 -6.544 1.00 0.00 C +HETATM 707 X132 DOP F 1 5.999 2.041 -6.014 1.00 0.00 H +HETATM 708 X133 DOP F 1 6.870 1.596 -7.488 1.00 0.00 H +HETATM 709 X134 DOP F 1 7.882 1.266 -5.657 1.00 0.00 C +HETATM 710 X135 DOP F 1 7.627 1.439 -4.570 1.00 0.00 H +HETATM 711 X136 DOP F 1 8.931 1.426 -5.784 1.00 0.00 H +HETATM 712 X137 DOP F 1 7.629 0.215 -5.831 1.00 0.00 H +TER 713 DOP F 1 +ENDMDL +MODEL 2 +HETATM 1 X000 DMP A 1 -6.333 6.196 5.677 1.00 0.00 H +HETATM 2 X001 DMP A 1 -5.321 6.122 5.258 1.00 0.00 C +HETATM 3 X002 DMP A 1 -4.903 7.140 5.082 1.00 0.00 H +HETATM 4 X003 DMP A 1 -4.794 5.684 6.048 1.00 0.00 H +HETATM 5 X004 DMP A 1 -5.430 5.378 3.876 1.00 0.00 C +HETATM 6 X005 DMP A 1 -4.468 5.405 3.391 1.00 0.00 H +HETATM 7 X006 DMP A 1 -6.004 5.915 3.168 1.00 0.00 H +HETATM 8 X007 DMP A 1 -5.932 3.933 4.016 1.00 0.00 C +HETATM 9 X008 DMP A 1 -6.898 3.958 4.588 1.00 0.00 H +HETATM 10 X009 DMP A 1 -5.243 3.429 4.712 1.00 0.00 H +HETATM 11 X010 DMP A 1 -5.875 3.214 2.751 1.00 0.00 C +HETATM 12 X011 DMP A 1 -4.876 3.110 2.510 1.00 0.00 H +HETATM 13 X012 DMP A 1 -6.230 3.781 1.959 1.00 0.00 H +HETATM 14 X013 DMP A 1 -6.440 1.843 2.677 1.00 0.00 C +HETATM 15 X014 DMP A 1 -6.384 1.305 3.637 1.00 0.00 H +HETATM 16 X015 DMP A 1 -5.790 1.273 2.094 1.00 0.00 H +HETATM 17 X016 DMP A 1 -7.903 1.696 2.218 1.00 0.00 C +HETATM 18 X017 DMP A 1 -8.214 2.495 1.491 1.00 0.00 H +HETATM 19 X018 DMP A 1 -8.649 1.996 2.961 1.00 0.00 H +HETATM 20 X019 DMP A 1 -8.130 0.395 1.513 1.00 0.00 C +HETATM 21 X020 DMP A 1 -9.122 0.423 1.024 1.00 0.00 H +HETATM 22 X021 DMP A 1 -8.201 -0.417 2.210 1.00 0.00 H +HETATM 23 X022 DMP A 1 -7.220 0.035 0.334 1.00 0.00 C +HETATM 24 X023 DMP A 1 -7.510 -0.953 -0.048 1.00 0.00 H +HETATM 25 X024 DMP A 1 -6.200 -0.004 0.564 1.00 0.00 H +HETATM 26 X025 DMP A 1 -7.365 0.873 -0.922 1.00 0.00 C +HETATM 27 X026 DMP A 1 -7.326 1.931 -0.556 1.00 0.00 H +HETATM 28 X027 DMP A 1 -8.328 0.797 -1.349 1.00 0.00 H +HETATM 29 X028 DMP A 1 -6.355 0.657 -1.940 1.00 0.00 C +HETATM 30 X029 DMP A 1 -6.661 -0.220 -2.508 1.00 0.00 H +HETATM 31 X030 DMP A 1 -5.404 0.456 -1.434 1.00 0.00 H +HETATM 32 X031 DMP A 1 -6.149 1.812 -2.911 1.00 0.00 C +HETATM 33 X032 DMP A 1 -5.270 1.594 -3.589 1.00 0.00 H +HETATM 34 X033 DMP A 1 -5.913 2.718 -2.347 1.00 0.00 H +HETATM 35 X034 DMP A 1 -7.295 2.051 -3.937 1.00 0.00 C +HETATM 36 X035 DMP A 1 -8.304 1.841 -3.556 1.00 0.00 H +HETATM 37 X036 DMP A 1 -7.240 1.163 -4.591 1.00 0.00 H +HETATM 38 X037 DMP A 1 -7.170 3.341 -4.670 1.00 0.00 C +HETATM 39 X038 DMP A 1 -7.808 3.297 -5.519 1.00 0.00 H +HETATM 40 X039 DMP A 1 -6.172 3.381 -5.067 1.00 0.00 H +HETATM 41 X040 DMP A 1 -7.455 4.507 -3.740 1.00 0.00 C +HETATM 42 X041 DMP A 1 -7.036 5.648 -3.957 1.00 0.00 O +HETATM 43 X042 DMP A 1 -8.069 4.112 -2.636 1.00 0.00 O +HETATM 44 X043 DMP A 1 -8.521 5.022 -1.663 1.00 0.00 C +HETATM 45 X044 DMP A 1 -9.239 5.755 -2.050 1.00 0.00 H +HETATM 46 X045 DMP A 1 -7.630 5.497 -1.217 1.00 0.00 H +HETATM 47 X046 DMP A 1 -9.214 4.304 -0.522 1.00 0.00 C +HETATM 48 X047 DMP A 1 -8.460 3.684 -0.119 1.00 0.00 H +HETATM 49 X048 DMP A 1 -10.325 3.473 -1.131 1.00 0.00 C +HETATM 50 X049 DMP A 1 -10.033 3.077 -2.133 1.00 0.00 H +HETATM 51 X050 DMP A 1 -11.276 4.046 -1.193 1.00 0.00 H +HETATM 52 X051 DMP A 1 -10.612 2.333 -0.310 1.00 0.00 O +HETATM 53 X052 DMP A 1 -11.570 1.207 -0.972 1.00 0.00 P +HETATM 54 X053 DMP A 1 -10.574 0.644 -2.136 1.00 0.00 O +HETATM 55 X054 DMP A 1 -10.467 -0.660 -2.396 1.00 0.00 C +HETATM 56 X055 DMP A 1 -11.305 -0.764 -3.114 1.00 0.00 H +HETATM 57 X056 DMP A 1 -10.546 -1.317 -1.479 1.00 0.00 H +HETATM 58 X057 DMP A 1 -9.176 -0.870 -3.131 1.00 0.00 C +HETATM 59 X058 DMP A 1 -8.387 -0.823 -2.348 1.00 0.00 H +HETATM 60 X059 DMP A 1 -8.942 -0.087 -3.867 1.00 0.00 H +HETATM 61 X060 DMP A 1 -8.976 -2.151 -3.822 1.00 0.00 N +HETATM 62 X061 DMP A 1 -7.707 -2.235 -4.501 1.00 0.00 C +HETATM 63 X062 DMP A 1 -7.022 -1.430 -4.165 1.00 0.00 H +HETATM 64 X063 DMP A 1 -7.840 -1.943 -5.541 1.00 0.00 H +HETATM 65 X064 DMP A 1 -7.189 -3.233 -4.379 1.00 0.00 H +HETATM 66 X065 DMP A 1 -8.899 -3.352 -2.937 1.00 0.00 C +HETATM 67 X066 DMP A 1 -8.808 -4.312 -3.496 1.00 0.00 H +HETATM 68 X067 DMP A 1 -9.746 -3.379 -2.260 1.00 0.00 H +HETATM 69 X068 DMP A 1 -7.959 -3.304 -2.377 1.00 0.00 H +HETATM 70 X069 DMP A 1 -10.074 -2.331 -4.864 1.00 0.00 C +HETATM 71 X070 DMP A 1 -10.022 -3.326 -5.314 1.00 0.00 H +HETATM 72 X071 DMP A 1 -9.762 -1.745 -5.727 1.00 0.00 H +HETATM 73 X072 DMP A 1 -11.068 -2.031 -4.484 1.00 0.00 H +HETATM 74 X073 DMP A 1 -12.672 1.880 -1.604 1.00 0.00 O +HETATM 75 X074 DMP A 1 -11.796 0.113 0.004 1.00 0.00 O +HETATM 76 X075 DMP A 1 -9.764 5.221 0.414 1.00 0.00 O +HETATM 77 X076 DMP A 1 -8.887 5.951 1.161 1.00 0.00 C +HETATM 78 X077 DMP A 1 -7.700 6.037 0.989 1.00 0.00 O +HETATM 79 X078 DMP A 1 -2.804 -1.364 8.248 1.00 0.00 H +HETATM 80 X079 DMP A 1 -3.222 -0.947 9.154 1.00 0.00 C +HETATM 81 X080 DMP A 1 -2.621 -1.220 9.921 1.00 0.00 H +HETATM 82 X081 DMP A 1 -3.076 0.112 9.063 1.00 0.00 H +HETATM 83 X082 DMP A 1 -4.658 -1.270 9.415 1.00 0.00 C +HETATM 84 X083 DMP A 1 -4.918 -0.755 10.377 1.00 0.00 H +HETATM 85 X084 DMP A 1 -4.758 -2.364 9.646 1.00 0.00 H +HETATM 86 X085 DMP A 1 -5.682 -0.939 8.281 1.00 0.00 C +HETATM 87 X086 DMP A 1 -6.710 -1.301 8.488 1.00 0.00 H +HETATM 88 X087 DMP A 1 -5.398 -1.486 7.446 1.00 0.00 H +HETATM 89 X088 DMP A 1 -5.662 0.504 7.801 1.00 0.00 C +HETATM 90 X089 DMP A 1 -4.692 0.940 7.768 1.00 0.00 H +HETATM 91 X090 DMP A 1 -6.207 1.052 8.600 1.00 0.00 H +HETATM 92 X091 DMP A 1 -6.335 0.729 6.473 1.00 0.00 C +HETATM 93 X092 DMP A 1 -5.721 0.220 5.702 1.00 0.00 H +HETATM 94 X093 DMP A 1 -6.103 1.812 6.329 1.00 0.00 H +HETATM 95 X094 DMP A 1 -7.837 0.315 6.438 1.00 0.00 C +HETATM 96 X095 DMP A 1 -7.996 -0.793 6.550 1.00 0.00 H +HETATM 97 X096 DMP A 1 -8.126 0.538 5.383 1.00 0.00 H +HETATM 98 X097 DMP A 1 -8.714 1.199 7.402 1.00 0.00 C +HETATM 99 X098 DMP A 1 -8.577 1.050 8.500 1.00 0.00 H +HETATM 100 X099 DMP A 1 -9.748 0.821 7.275 1.00 0.00 H +HETATM 101 X100 DMP A 1 -8.785 2.613 7.141 1.00 0.00 C +HETATM 102 X101 DMP A 1 -7.761 3.075 7.373 1.00 0.00 H +HETATM 103 X102 DMP A 1 -9.431 2.874 7.959 1.00 0.00 H +HETATM 104 X103 DMP A 1 -9.324 3.007 5.729 1.00 0.00 C +HETATM 105 X104 DMP A 1 -10.328 2.619 5.491 1.00 0.00 H +HETATM 106 X105 DMP A 1 -8.614 2.638 4.942 1.00 0.00 H +HETATM 107 X106 DMP A 1 -9.357 4.488 5.572 1.00 0.00 C +HETATM 108 X107 DMP A 1 -8.403 4.871 5.921 1.00 0.00 H +HETATM 109 X108 DMP A 1 -10.132 4.872 6.191 1.00 0.00 H +HETATM 110 X109 DMP A 1 -9.526 4.859 4.104 1.00 0.00 C +HETATM 111 X110 DMP A 1 -10.515 4.667 3.713 1.00 0.00 H +HETATM 112 X111 DMP A 1 -8.839 4.158 3.589 1.00 0.00 H +HETATM 113 X112 DMP A 1 -9.151 6.207 3.656 1.00 0.00 C +HETATM 114 X113 DMP A 1 -8.133 6.368 3.902 1.00 0.00 H +HETATM 115 X114 DMP A 1 -9.729 6.827 4.347 1.00 0.00 H +HETATM 116 X115 DMP A 1 -9.526 6.685 2.272 1.00 0.00 C +HETATM 117 X116 DMP A 1 -10.589 6.617 2.109 1.00 0.00 H +HETATM 118 X117 DMP A 1 -9.343 7.752 2.005 1.00 0.00 H +TER 119 DMP A 1 +HETATM 120 X000 DMP B 1 -4.255 9.227 1.114 1.00 0.00 H +HETATM 121 X001 DMP B 1 -3.821 8.233 1.094 1.00 0.00 C +HETATM 122 X002 DMP B 1 -2.779 8.338 0.850 1.00 0.00 H +HETATM 123 X003 DMP B 1 -3.938 7.797 2.053 1.00 0.00 H +HETATM 124 X004 DMP B 1 -4.507 7.328 0.072 1.00 0.00 C +HETATM 125 X005 DMP B 1 -4.403 7.706 -0.966 1.00 0.00 H +HETATM 126 X006 DMP B 1 -5.600 7.284 0.298 1.00 0.00 H +HETATM 127 X007 DMP B 1 -3.958 5.926 0.093 1.00 0.00 C +HETATM 128 X008 DMP B 1 -3.902 5.675 1.142 1.00 0.00 H +HETATM 129 X009 DMP B 1 -2.873 5.845 -0.155 1.00 0.00 H +HETATM 130 X010 DMP B 1 -4.765 4.815 -0.581 1.00 0.00 C +HETATM 131 X011 DMP B 1 -4.613 4.943 -1.674 1.00 0.00 H +HETATM 132 X012 DMP B 1 -5.775 4.990 -0.386 1.00 0.00 H +HETATM 133 X013 DMP B 1 -4.347 3.394 -0.058 1.00 0.00 C +HETATM 134 X014 DMP B 1 -5.199 2.697 0.113 1.00 0.00 H +HETATM 135 X015 DMP B 1 -3.958 3.611 0.907 1.00 0.00 H +HETATM 136 X016 DMP B 1 -3.245 2.812 -1.043 1.00 0.00 C +HETATM 137 X017 DMP B 1 -2.684 3.700 -1.404 1.00 0.00 H +HETATM 138 X018 DMP B 1 -3.652 2.333 -1.931 1.00 0.00 H +HETATM 139 X019 DMP B 1 -2.424 1.837 -0.197 1.00 0.00 C +HETATM 140 X020 DMP B 1 -1.522 1.642 -0.776 1.00 0.00 H +HETATM 141 X021 DMP B 1 -2.054 2.156 0.762 1.00 0.00 H +HETATM 142 X022 DMP B 1 -3.034 0.458 -0.069 1.00 0.00 C +HETATM 143 X023 DMP B 1 -3.377 0.140 -1.073 1.00 0.00 H +HETATM 144 X024 DMP B 1 -3.931 0.476 0.514 1.00 0.00 H +HETATM 145 X025 DMP B 1 -2.019 -0.459 0.598 1.00 0.00 C +HETATM 146 X026 DMP B 1 -1.970 -0.087 1.604 1.00 0.00 H +HETATM 147 X027 DMP B 1 -1.008 -0.319 0.232 1.00 0.00 H +HETATM 148 X028 DMP B 1 -2.347 -1.967 0.532 1.00 0.00 C +HETATM 149 X029 DMP B 1 -2.822 -2.254 1.464 1.00 0.00 H +HETATM 150 X030 DMP B 1 -1.357 -2.476 0.608 1.00 0.00 H +HETATM 151 X031 DMP B 1 -2.971 -2.498 -0.691 1.00 0.00 C +HETATM 152 X032 DMP B 1 -2.654 -3.517 -0.825 1.00 0.00 H +HETATM 153 X033 DMP B 1 -2.740 -1.969 -1.599 1.00 0.00 H +HETATM 154 X034 DMP B 1 -4.509 -2.367 -0.419 1.00 0.00 C +HETATM 155 X035 DMP B 1 -4.763 -1.346 -0.334 1.00 0.00 H +HETATM 156 X036 DMP B 1 -4.807 -2.833 0.479 1.00 0.00 H +HETATM 157 X037 DMP B 1 -5.446 -2.843 -1.564 1.00 0.00 C +HETATM 158 X038 DMP B 1 -6.520 -2.479 -1.501 1.00 0.00 H +HETATM 159 X039 DMP B 1 -5.200 -2.333 -2.542 1.00 0.00 H +HETATM 160 X040 DMP B 1 -5.582 -4.376 -1.721 1.00 0.00 C +HETATM 161 X041 DMP B 1 -5.992 -4.864 -2.720 1.00 0.00 O +HETATM 162 X042 DMP B 1 -5.291 -4.958 -0.558 1.00 0.00 O +HETATM 163 X043 DMP B 1 -5.576 -6.366 -0.265 1.00 0.00 C +HETATM 164 X044 DMP B 1 -5.004 -6.740 0.586 1.00 0.00 H +HETATM 165 X045 DMP B 1 -5.187 -6.983 -1.035 1.00 0.00 H +HETATM 166 X046 DMP B 1 -7.092 -6.499 0.064 1.00 0.00 C +HETATM 167 X047 DMP B 1 -7.309 -7.256 0.864 1.00 0.00 H +HETATM 168 X048 DMP B 1 -7.924 -6.759 -1.166 1.00 0.00 C +HETATM 169 X049 DMP B 1 -7.407 -6.623 -2.113 1.00 0.00 H +HETATM 170 X050 DMP B 1 -8.816 -6.107 -1.115 1.00 0.00 H +HETATM 171 X051 DMP B 1 -8.319 -8.147 -1.170 1.00 0.00 O +HETATM 172 X052 DMP B 1 -7.274 -9.326 -1.526 1.00 0.00 P +HETATM 173 X053 DMP B 1 -6.793 -8.831 -3.002 1.00 0.00 O +HETATM 174 X054 DMP B 1 -5.464 -8.539 -3.349 1.00 0.00 C +HETATM 175 X055 DMP B 1 -5.034 -9.476 -3.726 1.00 0.00 H +HETATM 176 X056 DMP B 1 -4.879 -8.188 -2.474 1.00 0.00 H +HETATM 177 X057 DMP B 1 -5.451 -7.512 -4.496 1.00 0.00 C +HETATM 178 X058 DMP B 1 -5.780 -7.964 -5.415 1.00 0.00 H +HETATM 179 X059 DMP B 1 -6.176 -6.790 -4.133 1.00 0.00 H +HETATM 180 X060 DMP B 1 -4.170 -6.769 -4.609 1.00 0.00 N +HETATM 181 X061 DMP B 1 -4.306 -5.809 -4.898 1.00 0.00 H +HETATM 182 X062 DMP B 1 -3.603 -6.582 -3.762 1.00 0.00 H +HETATM 183 X063 DMP B 1 -3.494 -7.141 -5.340 1.00 0.00 H +HETATM 184 X064 DMP B 1 -7.980 -10.628 -1.599 1.00 0.00 O +HETATM 185 X065 DMP B 1 -6.038 -9.154 -0.634 1.00 0.00 O +HETATM 186 X066 DMP B 1 -7.579 -5.223 0.619 1.00 0.00 O +HETATM 187 X067 DMP B 1 -7.025 -4.676 1.706 1.00 0.00 C +HETATM 188 X068 DMP B 1 -6.039 -5.054 2.296 1.00 0.00 O +HETATM 189 X069 DMP B 1 0.457 -6.999 5.099 1.00 0.00 H +HETATM 190 X070 DMP B 1 -0.351 -7.561 5.659 1.00 0.00 C +HETATM 191 X071 DMP B 1 -0.400 -8.529 5.199 1.00 0.00 H +HETATM 192 X072 DMP B 1 0.145 -7.783 6.664 1.00 0.00 H +HETATM 193 X073 DMP B 1 -1.779 -6.911 5.865 1.00 0.00 C +HETATM 194 X074 DMP B 1 -2.503 -7.530 6.390 1.00 0.00 H +HETATM 195 X075 DMP B 1 -2.174 -6.700 4.854 1.00 0.00 H +HETATM 196 X076 DMP B 1 -1.432 -5.652 6.600 1.00 0.00 C +HETATM 197 X077 DMP B 1 -1.021 -4.966 5.896 1.00 0.00 H +HETATM 198 X078 DMP B 1 -0.643 -5.776 7.320 1.00 0.00 H +HETATM 199 X079 DMP B 1 -2.550 -4.878 7.345 1.00 0.00 C +HETATM 200 X080 DMP B 1 -2.243 -3.986 7.894 1.00 0.00 H +HETATM 201 X081 DMP B 1 -2.931 -5.604 8.115 1.00 0.00 H +HETATM 202 X082 DMP B 1 -3.734 -4.384 6.522 1.00 0.00 C +HETATM 203 X083 DMP B 1 -4.283 -3.693 7.184 1.00 0.00 H +HETATM 204 X084 DMP B 1 -4.228 -5.297 6.340 1.00 0.00 H +HETATM 205 X085 DMP B 1 -3.479 -3.724 5.205 1.00 0.00 C +HETATM 206 X086 DMP B 1 -4.471 -3.629 4.797 1.00 0.00 H +HETATM 207 X087 DMP B 1 -2.837 -4.418 4.661 1.00 0.00 H +HETATM 208 X088 DMP B 1 -2.850 -2.377 5.358 1.00 0.00 C +HETATM 209 X089 DMP B 1 -1.822 -2.465 5.741 1.00 0.00 H +HETATM 210 X090 DMP B 1 -3.373 -1.887 6.147 1.00 0.00 H +HETATM 211 X091 DMP B 1 -2.743 -1.546 4.088 1.00 0.00 C +HETATM 212 X092 DMP B 1 -2.396 -2.297 3.381 1.00 0.00 H +HETATM 213 X093 DMP B 1 -2.027 -0.800 4.146 1.00 0.00 H +HETATM 214 X094 DMP B 1 -4.096 -0.970 3.599 1.00 0.00 C +HETATM 215 X095 DMP B 1 -3.964 -0.313 2.793 1.00 0.00 H +HETATM 216 X096 DMP B 1 -4.470 -0.501 4.462 1.00 0.00 H +HETATM 217 X097 DMP B 1 -5.165 -1.988 3.064 1.00 0.00 C +HETATM 218 X098 DMP B 1 -5.485 -1.514 2.126 1.00 0.00 H +HETATM 219 X099 DMP B 1 -4.776 -2.954 2.843 1.00 0.00 H +HETATM 220 X100 DMP B 1 -6.426 -2.089 3.992 1.00 0.00 C +HETATM 221 X101 DMP B 1 -7.043 -1.247 3.836 1.00 0.00 H +HETATM 222 X102 DMP B 1 -6.177 -2.182 5.052 1.00 0.00 H +HETATM 223 X103 DMP B 1 -7.431 -3.179 3.719 1.00 0.00 C +HETATM 224 X104 DMP B 1 -7.111 -4.112 4.234 1.00 0.00 H +HETATM 225 X105 DMP B 1 -8.323 -2.969 4.313 1.00 0.00 H +HETATM 226 X106 DMP B 1 -7.845 -3.488 2.238 1.00 0.00 C +HETATM 227 X107 DMP B 1 -8.841 -3.904 2.214 1.00 0.00 H +HETATM 228 X108 DMP B 1 -7.777 -2.686 1.571 1.00 0.00 H +TER 229 DMP B 1 +HETATM 230 X000 DMP C 1 1.973 4.745 -0.745 1.00 0.00 H +HETATM 231 X001 DMP C 1 1.642 3.792 -0.267 1.00 0.00 C +HETATM 232 X002 DMP C 1 2.380 2.976 -0.264 1.00 0.00 H +HETATM 233 X003 DMP C 1 1.472 3.938 0.799 1.00 0.00 H +HETATM 234 X004 DMP C 1 0.414 3.299 -1.132 1.00 0.00 C +HETATM 235 X005 DMP C 1 -0.395 4.017 -1.117 1.00 0.00 H +HETATM 236 X006 DMP C 1 0.148 2.424 -0.521 1.00 0.00 H +HETATM 237 X007 DMP C 1 0.615 2.935 -2.581 1.00 0.00 C +HETATM 238 X008 DMP C 1 1.612 2.557 -2.763 1.00 0.00 H +HETATM 239 X009 DMP C 1 0.545 3.930 -3.002 1.00 0.00 H +HETATM 240 X010 DMP C 1 -0.445 2.130 -3.255 1.00 0.00 C +HETATM 241 X011 DMP C 1 -1.389 2.140 -2.666 1.00 0.00 H +HETATM 242 X012 DMP C 1 -0.728 2.596 -4.174 1.00 0.00 H +HETATM 243 X013 DMP C 1 -0.005 0.720 -3.585 1.00 0.00 C +HETATM 244 X014 DMP C 1 0.814 0.564 -2.916 1.00 0.00 H +HETATM 245 X015 DMP C 1 0.362 0.742 -4.602 1.00 0.00 H +HETATM 246 X016 DMP C 1 -0.967 -0.435 -3.312 1.00 0.00 C +HETATM 247 X017 DMP C 1 -1.744 -0.278 -4.050 1.00 0.00 H +HETATM 248 X018 DMP C 1 -1.407 -0.264 -2.337 1.00 0.00 H +HETATM 249 X019 DMP C 1 -0.274 -1.800 -3.553 1.00 0.00 C +HETATM 250 X020 DMP C 1 -0.671 -2.487 -2.813 1.00 0.00 H +HETATM 251 X021 DMP C 1 0.766 -1.777 -3.320 1.00 0.00 H +HETATM 252 X022 DMP C 1 -0.264 -2.512 -4.896 1.00 0.00 C +HETATM 253 X023 DMP C 1 0.483 -3.321 -4.831 1.00 0.00 H +HETATM 254 X024 DMP C 1 -1.244 -2.949 -5.003 1.00 0.00 H +HETATM 255 X025 DMP C 1 0.155 -1.755 -6.082 1.00 0.00 C +HETATM 256 X026 DMP C 1 0.566 -2.482 -6.797 1.00 0.00 H +HETATM 257 X027 DMP C 1 0.871 -0.974 -5.852 1.00 0.00 H +HETATM 258 X028 DMP C 1 -0.945 -0.950 -6.755 1.00 0.00 C +HETATM 259 X029 DMP C 1 -0.719 0.100 -6.586 1.00 0.00 H +HETATM 260 X030 DMP C 1 -1.889 -1.072 -6.183 1.00 0.00 H +HETATM 261 X031 DMP C 1 -1.229 -1.334 -8.272 1.00 0.00 C +HETATM 262 X032 DMP C 1 -1.233 -2.439 -8.429 1.00 0.00 H +HETATM 263 X033 DMP C 1 -2.213 -1.014 -8.641 1.00 0.00 H +HETATM 264 X034 DMP C 1 -0.222 -0.714 -9.221 1.00 0.00 C +HETATM 265 X035 DMP C 1 -0.607 -0.888 -10.164 1.00 0.00 H +HETATM 266 X036 DMP C 1 0.743 -1.213 -9.143 1.00 0.00 H +HETATM 267 X037 DMP C 1 0.021 0.852 -9.165 1.00 0.00 C +HETATM 268 X038 DMP C 1 0.676 1.070 -8.288 1.00 0.00 H +HETATM 269 X039 DMP C 1 0.713 1.174 -9.929 1.00 0.00 H +HETATM 270 X040 DMP C 1 -1.239 1.700 -9.233 1.00 0.00 C +HETATM 271 X041 DMP C 1 -1.769 2.052 -10.318 1.00 0.00 O +HETATM 272 X042 DMP C 1 -1.657 2.063 -8.007 1.00 0.00 O +HETATM 273 X043 DMP C 1 -2.893 2.824 -8.065 1.00 0.00 C +HETATM 274 X044 DMP C 1 -3.563 2.277 -8.735 1.00 0.00 H +HETATM 275 X045 DMP C 1 -2.750 3.840 -8.441 1.00 0.00 H +HETATM 276 X046 DMP C 1 -3.491 3.013 -6.633 1.00 0.00 C +HETATM 277 X047 DMP C 1 -4.538 3.320 -6.635 1.00 0.00 H +HETATM 278 X048 DMP C 1 -3.536 1.687 -5.872 1.00 0.00 C +HETATM 279 X049 DMP C 1 -2.644 1.127 -6.239 1.00 0.00 H +HETATM 280 X050 DMP C 1 -3.503 1.741 -4.778 1.00 0.00 H +HETATM 281 X051 DMP C 1 -4.703 1.137 -6.291 1.00 0.00 O +HETATM 282 X052 DMP C 1 -5.084 -0.366 -5.976 1.00 0.00 P +HETATM 283 X053 DMP C 1 -4.108 -1.206 -6.907 1.00 0.00 O +HETATM 284 X054 DMP C 1 -4.425 -2.531 -7.313 1.00 0.00 C +HETATM 285 X055 DMP C 1 -4.029 -2.795 -8.307 1.00 0.00 H +HETATM 286 X056 DMP C 1 -5.568 -2.682 -7.350 1.00 0.00 H +HETATM 287 X057 DMP C 1 -3.812 -3.608 -6.366 1.00 0.00 C +HETATM 288 X058 DMP C 1 -2.728 -3.573 -6.563 1.00 0.00 H +HETATM 289 X059 DMP C 1 -4.333 -4.951 -6.551 1.00 0.00 O +HETATM 290 X060 DMP C 1 -3.679 -5.453 -7.059 1.00 0.00 H +HETATM 291 X061 DMP C 1 -3.922 -3.328 -4.883 1.00 0.00 C +HETATM 292 X062 DMP C 1 -3.336 -2.414 -4.610 1.00 0.00 H +HETATM 293 X063 DMP C 1 -4.953 -3.173 -4.585 1.00 0.00 H +HETATM 294 X064 DMP C 1 -6.477 -0.422 -6.475 1.00 0.00 O +HETATM 295 X065 DMP C 1 -4.842 -0.685 -4.537 1.00 0.00 O +HETATM 296 X066 DMP C 1 -2.732 4.036 -5.963 1.00 0.00 O +HETATM 297 X067 DMP C 1 -3.015 4.434 -4.708 1.00 0.00 C +HETATM 298 X068 DMP C 1 -3.773 3.908 -3.926 1.00 0.00 O +HETATM 299 X069 DMP C 1 -3.279 -4.333 -4.071 1.00 0.00 O +HETATM 300 X070 DMP C 1 -3.370 -3.924 -3.196 1.00 0.00 H +HETATM 301 X071 DMP C 1 -3.436 1.762 4.992 1.00 0.00 H +HETATM 302 X072 DMP C 1 -2.781 2.053 4.162 1.00 0.00 C +HETATM 303 X073 DMP C 1 -2.003 1.298 4.146 1.00 0.00 H +HETATM 304 X074 DMP C 1 -3.470 1.927 3.355 1.00 0.00 H +HETATM 305 X075 DMP C 1 -2.291 3.507 4.219 1.00 0.00 C +HETATM 306 X076 DMP C 1 -1.625 3.539 5.064 1.00 0.00 H +HETATM 307 X077 DMP C 1 -3.086 4.202 4.436 1.00 0.00 H +HETATM 308 X078 DMP C 1 -1.662 3.959 2.939 1.00 0.00 C +HETATM 309 X079 DMP C 1 -0.805 3.304 2.598 1.00 0.00 H +HETATM 310 X080 DMP C 1 -2.304 3.823 2.078 1.00 0.00 H +HETATM 311 X081 DMP C 1 -1.295 5.411 2.979 1.00 0.00 C +HETATM 312 X082 DMP C 1 -2.163 5.947 2.620 1.00 0.00 H +HETATM 313 X083 DMP C 1 -1.095 5.749 3.990 1.00 0.00 H +HETATM 314 X084 DMP C 1 -0.056 5.798 2.100 1.00 0.00 C +HETATM 315 X085 DMP C 1 -0.310 5.479 1.116 1.00 0.00 H +HETATM 316 X086 DMP C 1 0.704 5.043 2.409 1.00 0.00 H +HETATM 317 X087 DMP C 1 0.478 7.276 2.093 1.00 0.00 C +HETATM 318 X088 DMP C 1 0.763 7.456 3.106 1.00 0.00 H +HETATM 319 X089 DMP C 1 -0.379 7.946 1.767 1.00 0.00 H +HETATM 320 X090 DMP C 1 1.680 7.596 1.220 1.00 0.00 C +HETATM 321 X091 DMP C 1 2.436 6.875 1.086 1.00 0.00 H +HETATM 322 X092 DMP C 1 2.264 8.440 1.600 1.00 0.00 H +HETATM 323 X093 DMP C 1 1.286 8.149 -0.098 1.00 0.00 C +HETATM 324 X094 DMP C 1 2.163 8.097 -0.711 1.00 0.00 H +HETATM 325 X095 DMP C 1 1.037 9.234 -0.001 1.00 0.00 H +HETATM 326 X096 DMP C 1 0.160 7.430 -0.826 1.00 0.00 C +HETATM 327 X097 DMP C 1 -0.767 7.463 -0.321 1.00 0.00 H +HETATM 328 X098 DMP C 1 0.416 6.368 -0.959 1.00 0.00 H +HETATM 329 X099 DMP C 1 -0.004 7.891 -2.251 1.00 0.00 C +HETATM 330 X100 DMP C 1 0.759 7.420 -2.929 1.00 0.00 H +HETATM 331 X101 DMP C 1 0.110 8.947 -2.214 1.00 0.00 H +HETATM 332 X102 DMP C 1 -1.328 7.517 -2.927 1.00 0.00 C +HETATM 333 X103 DMP C 1 -1.446 8.169 -3.806 1.00 0.00 H +HETATM 334 X104 DMP C 1 -2.143 7.766 -2.234 1.00 0.00 H +HETATM 335 X105 DMP C 1 -1.490 6.000 -3.285 1.00 0.00 C +HETATM 336 X106 DMP C 1 -0.571 5.579 -3.712 1.00 0.00 H +HETATM 337 X107 DMP C 1 -1.662 5.437 -2.337 1.00 0.00 H +HETATM 338 X108 DMP C 1 -2.506 5.815 -4.362 1.00 0.00 C +HETATM 339 X109 DMP C 1 -3.368 6.413 -4.162 1.00 0.00 H +HETATM 340 X110 DMP C 1 -2.083 6.300 -5.235 1.00 0.00 H +TER 341 DMP C 1 +HETATM 342 X000 DMP D 1 3.431 1.940 2.931 1.00 0.00 H +HETATM 343 X001 DMP D 1 4.467 1.671 3.170 1.00 0.00 C +HETATM 344 X002 DMP D 1 4.954 1.341 2.251 1.00 0.00 H +HETATM 345 X003 DMP D 1 4.853 2.590 3.571 1.00 0.00 H +HETATM 346 X004 DMP D 1 4.449 0.715 4.390 1.00 0.00 C +HETATM 347 X005 DMP D 1 3.641 1.013 4.991 1.00 0.00 H +HETATM 348 X006 DMP D 1 5.328 0.872 5.031 1.00 0.00 H +HETATM 349 X007 DMP D 1 4.221 -0.764 4.050 1.00 0.00 C +HETATM 350 X008 DMP D 1 3.716 -0.832 3.080 1.00 0.00 H +HETATM 351 X009 DMP D 1 5.280 -1.249 3.972 1.00 0.00 H +HETATM 352 X010 DMP D 1 3.420 -1.705 4.984 1.00 0.00 C +HETATM 353 X011 DMP D 1 2.425 -1.323 5.106 1.00 0.00 H +HETATM 354 X012 DMP D 1 3.727 -1.724 5.982 1.00 0.00 H +HETATM 355 X013 DMP D 1 3.454 -3.208 4.529 1.00 0.00 C +HETATM 356 X014 DMP D 1 3.439 -3.911 5.389 1.00 0.00 H +HETATM 357 X015 DMP D 1 4.397 -3.449 4.084 1.00 0.00 H +HETATM 358 X016 DMP D 1 2.335 -3.589 3.592 1.00 0.00 C +HETATM 359 X017 DMP D 1 2.543 -4.483 3.079 1.00 0.00 H +HETATM 360 X018 DMP D 1 2.168 -2.800 2.843 1.00 0.00 H +HETATM 361 X019 DMP D 1 1.029 -3.900 4.268 1.00 0.00 C +HETATM 362 X020 DMP D 1 0.707 -3.048 4.913 1.00 0.00 H +HETATM 363 X021 DMP D 1 1.044 -4.817 4.870 1.00 0.00 H +HETATM 364 X022 DMP D 1 -0.172 -4.047 3.258 1.00 0.00 C +HETATM 365 X023 DMP D 1 -1.027 -3.608 3.783 1.00 0.00 H +HETATM 366 X024 DMP D 1 0.009 -3.386 2.452 1.00 0.00 H +HETATM 367 X025 DMP D 1 -0.401 -5.443 2.634 1.00 0.00 C +HETATM 368 X026 DMP D 1 -0.577 -6.229 3.378 1.00 0.00 H +HETATM 369 X027 DMP D 1 0.581 -5.695 2.172 1.00 0.00 H +HETATM 370 X028 DMP D 1 -1.564 -5.439 1.621 1.00 0.00 C +HETATM 371 X029 DMP D 1 -2.374 -4.869 2.132 1.00 0.00 H +HETATM 372 X030 DMP D 1 -1.320 -4.962 0.711 1.00 0.00 H +HETATM 373 X031 DMP D 1 -2.190 -6.796 1.350 1.00 0.00 C +HETATM 374 X032 DMP D 1 -3.115 -6.597 0.818 1.00 0.00 H +HETATM 375 X033 DMP D 1 -2.451 -7.133 2.325 1.00 0.00 H +HETATM 376 X034 DMP D 1 -1.298 -7.851 0.593 1.00 0.00 C +HETATM 377 X035 DMP D 1 -0.249 -7.653 0.885 1.00 0.00 H +HETATM 378 X036 DMP D 1 -1.446 -8.817 1.093 1.00 0.00 H +HETATM 379 X037 DMP D 1 -1.513 -7.951 -0.962 1.00 0.00 C +HETATM 380 X038 DMP D 1 -0.707 -8.617 -1.257 1.00 0.00 H +HETATM 381 X039 DMP D 1 -2.458 -8.451 -1.143 1.00 0.00 H +HETATM 382 X040 DMP D 1 -1.453 -6.690 -1.796 1.00 0.00 C +HETATM 383 X041 DMP D 1 -2.471 -6.363 -2.441 1.00 0.00 O +HETATM 384 X042 DMP D 1 -0.380 -5.883 -1.883 1.00 0.00 O +HETATM 385 X043 DMP D 1 0.823 -6.250 -1.258 1.00 0.00 C +HETATM 386 X044 DMP D 1 1.229 -7.245 -1.576 1.00 0.00 H +HETATM 387 X045 DMP D 1 0.834 -6.186 -0.154 1.00 0.00 H +HETATM 388 X046 DMP D 1 1.920 -5.242 -1.682 1.00 0.00 C +HETATM 389 X047 DMP D 1 2.786 -5.362 -1.059 1.00 0.00 H +HETATM 390 X048 DMP D 1 2.580 -5.604 -3.083 1.00 0.00 C +HETATM 391 X049 DMP D 1 3.266 -6.419 -3.024 1.00 0.00 H +HETATM 392 X050 DMP D 1 3.223 -4.804 -3.225 1.00 0.00 H +HETATM 393 X051 DMP D 1 1.642 -5.854 -4.136 1.00 0.00 O +HETATM 394 X052 DMP D 1 1.412 -7.409 -4.566 1.00 0.00 P +HETATM 395 X053 DMP D 1 1.080 -7.319 -6.141 1.00 0.00 O +HETATM 396 X054 DMP D 1 0.801 -6.064 -6.800 1.00 0.00 C +HETATM 397 X055 DMP D 1 0.911 -6.196 -7.899 1.00 0.00 H +HETATM 398 X056 DMP D 1 1.590 -5.359 -6.513 1.00 0.00 H +HETATM 399 X057 DMP D 1 -0.576 -5.512 -6.402 1.00 0.00 C +HETATM 400 X058 DMP D 1 -0.666 -4.471 -6.822 1.00 0.00 H +HETATM 401 X059 DMP D 1 -0.948 -5.547 -4.914 1.00 0.00 N +HETATM 402 X060 DMP D 1 -1.757 -5.030 -4.665 1.00 0.00 H +HETATM 403 X061 DMP D 1 -1.117 -6.550 -4.625 1.00 0.00 H +HETATM 404 X062 DMP D 1 -0.173 -5.261 -4.333 1.00 0.00 H +HETATM 405 X063 DMP D 1 -1.629 -6.234 -7.195 1.00 0.00 C +HETATM 406 X064 DMP D 1 0.155 -7.839 -3.942 1.00 0.00 O +HETATM 407 X065 DMP D 1 2.725 -8.167 -4.350 1.00 0.00 O +HETATM 408 X066 DMP D 1 1.579 -3.835 -1.634 1.00 0.00 O +HETATM 409 X067 DMP D 1 1.511 -3.181 -0.486 1.00 0.00 C +HETATM 410 X068 DMP D 1 1.752 -3.785 0.571 1.00 0.00 O +HETATM 411 X069 DMP D 1 -2.454 -6.827 -6.527 1.00 0.00 O +HETATM 412 X070 DMP D 1 -2.036 -5.599 -8.120 1.00 0.00 O +HETATM 413 X071 DMP D 1 1.838 -4.284 7.298 1.00 0.00 H +HETATM 414 X072 DMP D 1 1.957 -3.656 8.135 1.00 0.00 C +HETATM 415 X073 DMP D 1 3.034 -3.533 8.125 1.00 0.00 H +HETATM 416 X074 DMP D 1 1.763 -4.158 9.085 1.00 0.00 H +HETATM 417 X075 DMP D 1 1.092 -2.501 7.832 1.00 0.00 C +HETATM 418 X076 DMP D 1 0.064 -2.921 7.715 1.00 0.00 H +HETATM 419 X077 DMP D 1 1.294 -2.063 6.815 1.00 0.00 H +HETATM 420 X078 DMP D 1 0.986 -1.378 8.913 1.00 0.00 C +HETATM 421 X079 DMP D 1 1.945 -1.042 9.194 1.00 0.00 H +HETATM 422 X080 DMP D 1 0.553 -1.944 9.789 1.00 0.00 H +HETATM 423 X081 DMP D 1 0.053 -0.211 8.559 1.00 0.00 C +HETATM 424 X082 DMP D 1 -0.775 -0.532 7.920 1.00 0.00 H +HETATM 425 X083 DMP D 1 -0.509 -0.062 9.517 1.00 0.00 H +HETATM 426 X084 DMP D 1 0.794 1.079 8.142 1.00 0.00 C +HETATM 427 X085 DMP D 1 0.071 1.940 8.166 1.00 0.00 H +HETATM 428 X086 DMP D 1 1.490 1.448 8.908 1.00 0.00 H +HETATM 429 X087 DMP D 1 1.468 1.008 6.775 1.00 0.00 C +HETATM 430 X088 DMP D 1 2.283 0.364 6.879 1.00 0.00 H +HETATM 431 X089 DMP D 1 1.956 1.937 6.522 1.00 0.00 H +HETATM 432 X090 DMP D 1 0.460 0.676 5.714 1.00 0.00 C +HETATM 433 X091 DMP D 1 -0.472 1.094 6.048 1.00 0.00 H +HETATM 434 X092 DMP D 1 0.213 -0.356 5.661 1.00 0.00 H +HETATM 435 X093 DMP D 1 0.759 1.364 4.368 1.00 0.00 C +HETATM 436 X094 DMP D 1 1.694 1.900 4.421 1.00 0.00 H +HETATM 437 X095 DMP D 1 0.139 2.227 4.221 1.00 0.00 H +HETATM 438 X096 DMP D 1 0.697 0.405 3.178 1.00 0.00 C +HETATM 439 X097 DMP D 1 -0.314 -0.061 3.036 1.00 0.00 H +HETATM 440 X098 DMP D 1 1.474 -0.317 3.304 1.00 0.00 H +HETATM 441 X099 DMP D 1 0.941 1.113 1.866 1.00 0.00 C +HETATM 442 X100 DMP D 1 1.514 1.992 2.007 1.00 0.00 H +HETATM 443 X101 DMP D 1 0.021 1.388 1.372 1.00 0.00 H +HETATM 444 X102 DMP D 1 1.893 0.394 0.937 1.00 0.00 C +HETATM 445 X103 DMP D 1 2.914 0.350 1.254 1.00 0.00 H +HETATM 446 X104 DMP D 1 2.061 0.774 -0.112 1.00 0.00 H +HETATM 447 X105 DMP D 1 1.526 -1.085 0.782 1.00 0.00 C +HETATM 448 X106 DMP D 1 2.304 -1.635 1.294 1.00 0.00 H +HETATM 449 X107 DMP D 1 0.623 -1.387 1.326 1.00 0.00 H +HETATM 450 X108 DMP D 1 1.353 -1.724 -0.571 1.00 0.00 C +HETATM 451 X109 DMP D 1 0.296 -1.562 -0.904 1.00 0.00 H +HETATM 452 X110 DMP D 1 2.027 -1.215 -1.238 1.00 0.00 H +TER 453 DMP D 1 +HETATM 454 X000 DOP E 1 4.891 -2.777 0.378 1.00 0.00 C +HETATM 455 X001 DOP E 1 3.933 -3.059 0.854 1.00 0.00 H +HETATM 456 X002 DOP E 1 5.453 -3.726 0.415 1.00 0.00 H +HETATM 457 X003 DOP E 1 5.470 -1.695 1.158 1.00 0.00 C +HETATM 458 X004 DOP E 1 5.392 -2.025 2.155 1.00 0.00 H +HETATM 459 X005 DOP E 1 4.841 -0.838 1.216 1.00 0.00 H +HETATM 460 X006 DOP E 1 6.899 -1.339 0.788 1.00 0.00 C +HETATM 461 X007 DOP E 1 7.417 -2.191 0.340 1.00 0.00 H +HETATM 462 X008 DOP E 1 6.797 -0.655 -0.052 1.00 0.00 H +HETATM 463 X009 DOP E 1 7.717 -0.592 1.854 1.00 0.00 C +HETATM 464 X010 DOP E 1 7.203 -0.667 2.845 1.00 0.00 H +HETATM 465 X011 DOP E 1 8.691 -1.032 1.818 1.00 0.00 H +HETATM 466 X012 DOP E 1 8.047 0.875 1.593 1.00 0.00 C +HETATM 467 X013 DOP E 1 8.990 0.899 1.038 1.00 0.00 H +HETATM 468 X014 DOP E 1 7.272 1.334 0.967 1.00 0.00 H +HETATM 469 X015 DOP E 1 8.220 1.713 2.862 1.00 0.00 C +HETATM 470 X016 DOP E 1 7.301 1.816 3.475 1.00 0.00 H +HETATM 471 X017 DOP E 1 8.845 1.144 3.568 1.00 0.00 H +HETATM 472 X018 DOP E 1 8.677 3.121 2.687 1.00 0.00 C +HETATM 473 X019 DOP E 1 8.727 3.673 3.598 1.00 0.00 H +HETATM 474 X020 DOP E 1 9.716 3.028 2.395 1.00 0.00 H +HETATM 475 X021 DOP E 1 7.939 3.855 1.620 1.00 0.00 C +HETATM 476 X022 DOP E 1 8.257 3.552 0.600 1.00 0.00 H +HETATM 477 X023 DOP E 1 7.063 4.864 1.719 1.00 0.00 C +HETATM 478 X024 DOP E 1 6.554 5.251 0.780 1.00 0.00 H +HETATM 479 X025 DOP E 1 6.690 5.597 2.951 1.00 0.00 C +HETATM 480 X026 DOP E 1 7.161 5.217 3.826 1.00 0.00 H +HETATM 481 X027 DOP E 1 7.015 6.635 2.782 1.00 0.00 H +HETATM 482 X028 DOP E 1 5.146 5.582 3.012 1.00 0.00 C +HETATM 483 X029 DOP E 1 4.765 6.455 2.500 1.00 0.00 H +HETATM 484 X030 DOP E 1 4.757 4.696 2.521 1.00 0.00 H +HETATM 485 X031 DOP E 1 4.547 5.532 4.430 1.00 0.00 C +HETATM 486 X032 DOP E 1 5.047 4.734 4.929 1.00 0.00 H +HETATM 487 X033 DOP E 1 4.856 6.490 4.891 1.00 0.00 H +HETATM 488 X034 DOP E 1 2.978 5.335 4.396 1.00 0.00 C +HETATM 489 X035 DOP E 1 2.553 6.314 4.284 1.00 0.00 H +HETATM 490 X036 DOP E 1 2.572 4.759 3.573 1.00 0.00 H +HETATM 491 X037 DOP E 1 2.497 4.722 5.693 1.00 0.00 C +HETATM 492 X038 DOP E 1 2.764 3.650 5.722 1.00 0.00 H +HETATM 493 X039 DOP E 1 2.898 5.242 6.558 1.00 0.00 H +HETATM 494 X040 DOP E 1 0.965 4.673 5.851 1.00 0.00 C +HETATM 495 X041 DOP E 1 0.492 4.425 4.876 1.00 0.00 H +HETATM 496 X042 DOP E 1 0.778 3.792 6.479 1.00 0.00 H +HETATM 497 X043 DOP E 1 0.167 5.767 6.568 1.00 0.00 C +HETATM 498 X044 DOP E 1 -0.023 6.669 6.031 1.00 0.00 H +HETATM 499 X045 DOP E 1 -0.811 5.290 6.681 1.00 0.00 H +HETATM 500 X046 DOP E 1 0.569 6.089 8.021 1.00 0.00 C +HETATM 501 X047 DOP E 1 -0.266 6.434 8.629 1.00 0.00 H +HETATM 502 X048 DOP E 1 1.384 6.832 8.061 1.00 0.00 H +HETATM 503 X049 DOP E 1 0.979 5.139 8.472 1.00 0.00 H +HETATM 504 X050 DOP E 1 4.629 -2.515 -1.011 1.00 0.00 C +HETATM 505 X051 DOP E 1 4.594 -3.379 -1.829 1.00 0.00 O +HETATM 506 X052 DOP E 1 4.394 -1.203 -1.255 1.00 0.00 O +HETATM 507 X053 DOP E 1 4.438 -0.828 -2.635 1.00 0.00 C +HETATM 508 X054 DOP E 1 5.507 -0.826 -2.966 1.00 0.00 H +HETATM 509 X055 DOP E 1 3.887 -1.474 -3.229 1.00 0.00 H +HETATM 510 X056 DOP E 1 3.861 0.585 -2.789 1.00 0.00 C +HETATM 511 X057 DOP E 1 2.869 0.540 -2.693 1.00 0.00 H +HETATM 512 X058 DOP E 1 4.170 1.010 -4.226 1.00 0.00 C +HETATM 513 X059 DOP E 1 5.231 0.940 -4.417 1.00 0.00 H +HETATM 514 X060 DOP E 1 3.891 2.048 -4.371 1.00 0.00 H +HETATM 515 X061 DOP E 1 3.384 0.371 -5.152 1.00 0.00 O +HETATM 516 X062 DOP E 1 3.853 0.212 -6.693 1.00 0.00 P +HETATM 517 X063 DOP E 1 3.714 1.586 -7.351 1.00 0.00 O +HETATM 518 X064 DOP E 1 3.047 1.196 -7.934 1.00 0.00 H +HETATM 519 X065 DOP E 1 5.269 -0.336 -6.778 1.00 0.00 O +HETATM 520 X066 DOP E 1 2.786 -0.449 -7.470 1.00 0.00 O +HETATM 521 X067 DOP E 1 4.259 1.514 -1.719 1.00 0.00 O +HETATM 522 X068 DOP E 1 5.578 1.819 -1.607 1.00 0.00 C +HETATM 523 X069 DOP E 1 6.486 1.078 -1.916 1.00 0.00 O +HETATM 524 X070 DOP E 1 5.687 3.182 -0.981 1.00 0.00 C +HETATM 525 X071 DOP E 1 6.708 3.474 -0.947 1.00 0.00 H +HETATM 526 X072 DOP E 1 5.317 3.177 0.027 1.00 0.00 H +HETATM 527 X073 DOP E 1 4.817 4.128 -1.792 1.00 0.00 C +HETATM 528 X074 DOP E 1 3.770 3.886 -1.558 1.00 0.00 H +HETATM 529 X075 DOP E 1 5.008 3.764 -2.831 1.00 0.00 H +HETATM 530 X076 DOP E 1 4.975 5.594 -1.561 1.00 0.00 C +HETATM 531 X077 DOP E 1 4.763 5.897 -0.537 1.00 0.00 H +HETATM 532 X078 DOP E 1 6.020 5.800 -1.726 1.00 0.00 H +HETATM 533 X079 DOP E 1 4.158 6.435 -2.566 1.00 0.00 C +HETATM 534 X080 DOP E 1 3.156 6.550 -2.131 1.00 0.00 H +HETATM 535 X081 DOP E 1 4.613 7.450 -2.541 1.00 0.00 H +HETATM 536 X082 DOP E 1 4.049 5.937 -3.959 1.00 0.00 C +HETATM 537 X083 DOP E 1 4.884 5.327 -4.120 1.00 0.00 H +HETATM 538 X084 DOP E 1 4.143 6.687 -4.690 1.00 0.00 H +HETATM 539 X085 DOP E 1 2.807 5.164 -4.235 1.00 0.00 C +HETATM 540 X086 DOP E 1 2.591 4.432 -3.380 1.00 0.00 H +HETATM 541 X087 DOP E 1 1.931 5.801 -4.231 1.00 0.00 H +HETATM 542 X088 DOP E 1 2.674 4.538 -5.558 1.00 0.00 C +HETATM 543 X089 DOP E 1 2.890 5.244 -6.432 1.00 0.00 H +HETATM 544 X090 DOP E 1 3.405 3.757 -5.692 1.00 0.00 H +HETATM 545 X091 DOP E 1 1.329 3.953 -5.796 1.00 0.00 C +HETATM 546 X092 DOP E 1 1.106 3.222 -4.992 1.00 0.00 H +HETATM 547 X093 DOP E 1 0.434 4.101 -6.741 1.00 0.00 C +HETATM 548 X094 DOP E 1 -0.529 3.598 -6.752 1.00 0.00 H +HETATM 549 X095 DOP E 1 0.547 5.044 -7.883 1.00 0.00 C +HETATM 550 X096 DOP E 1 1.564 5.358 -8.186 1.00 0.00 H +HETATM 551 X097 DOP E 1 0.130 4.491 -8.749 1.00 0.00 H +HETATM 552 X098 DOP E 1 -0.233 6.373 -7.670 1.00 0.00 C +HETATM 553 X099 DOP E 1 -0.318 6.877 -8.645 1.00 0.00 H +HETATM 554 X100 DOP E 1 -1.270 6.070 -7.381 1.00 0.00 H +HETATM 555 X101 DOP E 1 0.357 7.243 -6.515 1.00 0.00 C +HETATM 556 X102 DOP E 1 0.100 6.738 -5.583 1.00 0.00 H +HETATM 557 X103 DOP E 1 1.450 7.226 -6.518 1.00 0.00 H +HETATM 558 X104 DOP E 1 0.025 8.745 -6.668 1.00 0.00 C +HETATM 559 X105 DOP E 1 0.399 9.111 -7.588 1.00 0.00 H +HETATM 560 X106 DOP E 1 -1.064 8.808 -6.840 1.00 0.00 H +HETATM 561 X107 DOP E 1 0.371 9.650 -5.522 1.00 0.00 C +HETATM 562 X108 DOP E 1 0.512 10.664 -5.992 1.00 0.00 H +HETATM 563 X109 DOP E 1 -0.428 9.812 -4.794 1.00 0.00 H +HETATM 564 X110 DOP E 1 1.640 9.343 -4.748 1.00 0.00 C +HETATM 565 X111 DOP E 1 1.664 9.966 -3.811 1.00 0.00 H +HETATM 566 X112 DOP E 1 1.765 8.274 -4.486 1.00 0.00 H +HETATM 567 X113 DOP E 1 2.913 9.681 -5.470 1.00 0.00 C +HETATM 568 X114 DOP E 1 2.950 10.717 -5.713 1.00 0.00 H +HETATM 569 X115 DOP E 1 3.643 9.549 -4.686 1.00 0.00 H +HETATM 570 X116 DOP E 1 3.491 8.916 -6.636 1.00 0.00 C +HETATM 571 X117 DOP E 1 2.817 9.011 -7.497 1.00 0.00 H +HETATM 572 X118 DOP E 1 3.599 7.910 -6.469 1.00 0.00 H +HETATM 573 X119 DOP E 1 4.509 9.283 -6.851 1.00 0.00 H +TER 574 DOP E 1 +HETATM 575 X000 DOP F 1 2.825 -7.114 2.048 1.00 0.00 C +HETATM 576 X001 DOP F 1 1.769 -7.433 2.011 1.00 0.00 H +HETATM 577 X002 DOP F 1 2.827 -6.039 1.871 1.00 0.00 H +HETATM 578 X003 DOP F 1 3.305 -7.179 3.481 1.00 0.00 C +HETATM 579 X004 DOP F 1 2.542 -6.694 4.094 1.00 0.00 H +HETATM 580 X005 DOP F 1 3.474 -8.271 3.703 1.00 0.00 H +HETATM 581 X006 DOP F 1 4.538 -6.374 3.701 1.00 0.00 C +HETATM 582 X007 DOP F 1 4.476 -5.482 3.038 1.00 0.00 H +HETATM 583 X008 DOP F 1 4.552 -6.048 4.727 1.00 0.00 H +HETATM 584 X009 DOP F 1 5.874 -7.048 3.328 1.00 0.00 C +HETATM 585 X010 DOP F 1 5.874 -8.054 3.795 1.00 0.00 H +HETATM 586 X011 DOP F 1 5.983 -7.206 2.280 1.00 0.00 H +HETATM 587 X012 DOP F 1 7.094 -6.357 3.988 1.00 0.00 C +HETATM 588 X013 DOP F 1 6.977 -6.334 5.062 1.00 0.00 H +HETATM 589 X014 DOP F 1 7.898 -7.118 3.862 1.00 0.00 H +HETATM 590 X015 DOP F 1 7.500 -4.941 3.487 1.00 0.00 C +HETATM 591 X016 DOP F 1 7.917 -4.986 2.438 1.00 0.00 H +HETATM 592 X017 DOP F 1 6.629 -4.251 3.471 1.00 0.00 H +HETATM 593 X018 DOP F 1 8.510 -4.323 4.434 1.00 0.00 C +HETATM 594 X019 DOP F 1 8.136 -4.369 5.389 1.00 0.00 H +HETATM 595 X020 DOP F 1 9.438 -4.938 4.495 1.00 0.00 H +HETATM 596 X021 DOP F 1 8.811 -2.822 4.085 1.00 0.00 C +HETATM 597 X022 DOP F 1 9.228 -2.795 3.080 1.00 0.00 H +HETATM 598 X023 DOP F 1 8.708 -1.770 4.872 1.00 0.00 C +HETATM 599 X024 DOP F 1 8.860 -0.758 4.528 1.00 0.00 H +HETATM 600 X025 DOP F 1 8.383 -1.796 6.317 1.00 0.00 C +HETATM 601 X026 DOP F 1 8.595 -2.756 6.851 1.00 0.00 H +HETATM 602 X027 DOP F 1 8.966 -1.058 6.806 1.00 0.00 H +HETATM 603 X028 DOP F 1 6.906 -1.364 6.415 1.00 0.00 C +HETATM 604 X029 DOP F 1 6.820 -0.575 5.693 1.00 0.00 H +HETATM 605 X030 DOP F 1 6.141 -2.158 6.358 1.00 0.00 H +HETATM 606 X031 DOP F 1 6.506 -0.639 7.666 1.00 0.00 C +HETATM 607 X032 DOP F 1 6.867 -1.230 8.495 1.00 0.00 H +HETATM 608 X033 DOP F 1 7.151 0.259 7.685 1.00 0.00 H +HETATM 609 X034 DOP F 1 4.974 -0.472 7.955 1.00 0.00 C +HETATM 610 X035 DOP F 1 4.578 0.007 7.086 1.00 0.00 H +HETATM 611 X036 DOP F 1 4.422 -1.414 7.978 1.00 0.00 H +HETATM 612 X037 DOP F 1 4.612 0.403 9.142 1.00 0.00 C +HETATM 613 X038 DOP F 1 3.521 0.497 9.054 1.00 0.00 H +HETATM 614 X039 DOP F 1 4.804 -0.077 10.123 1.00 0.00 H +HETATM 615 X040 DOP F 1 5.216 1.818 9.240 1.00 0.00 C +HETATM 616 X041 DOP F 1 4.977 2.233 10.194 1.00 0.00 H +HETATM 617 X042 DOP F 1 6.352 1.661 9.146 1.00 0.00 H +HETATM 618 X043 DOP F 1 4.753 2.696 8.124 1.00 0.00 C +HETATM 619 X044 DOP F 1 3.950 2.162 7.581 1.00 0.00 H +HETATM 620 X045 DOP F 1 4.223 3.522 8.475 1.00 0.00 H +HETATM 621 X046 DOP F 1 5.875 3.132 7.225 1.00 0.00 C +HETATM 622 X047 DOP F 1 6.016 2.474 6.431 1.00 0.00 H +HETATM 623 X048 DOP F 1 6.887 3.241 7.749 1.00 0.00 H +HETATM 624 X049 DOP F 1 5.706 4.131 6.808 1.00 0.00 H +HETATM 625 X050 DOP F 1 3.721 -7.796 1.077 1.00 0.00 C +HETATM 626 X051 DOP F 1 4.064 -8.917 1.337 1.00 0.00 O +HETATM 627 X052 DOP F 1 4.087 -7.083 0.005 1.00 0.00 O +HETATM 628 X053 DOP F 1 4.871 -7.699 -1.009 1.00 0.00 C +HETATM 629 X054 DOP F 1 4.259 -8.057 -1.916 1.00 0.00 H +HETATM 630 X055 DOP F 1 5.487 -8.530 -0.641 1.00 0.00 H +HETATM 631 X056 DOP F 1 5.808 -6.660 -1.497 1.00 0.00 C +HETATM 632 X057 DOP F 1 5.407 -5.652 -1.347 1.00 0.00 H +HETATM 633 X058 DOP F 1 6.222 -6.747 -3.033 1.00 0.00 C +HETATM 634 X059 DOP F 1 5.427 -7.167 -3.589 1.00 0.00 H +HETATM 635 X060 DOP F 1 7.050 -7.438 -3.134 1.00 0.00 H +HETATM 636 X061 DOP F 1 6.496 -5.462 -3.514 1.00 0.00 O +HETATM 637 X062 DOP F 1 7.845 -5.230 -4.398 1.00 0.00 P +HETATM 638 X063 DOP F 1 7.875 -3.670 -4.632 1.00 0.00 O +HETATM 639 X064 DOP F 1 7.116 -3.087 -5.681 1.00 0.00 C +HETATM 640 X065 DOP F 1 7.304 -3.581 -6.624 1.00 0.00 H +HETATM 641 X066 DOP F 1 7.351 -2.030 -5.741 1.00 0.00 H +HETATM 642 X067 DOP F 1 5.604 -3.058 -5.282 1.00 0.00 C +HETATM 643 X068 DOP F 1 5.353 -1.939 -5.246 1.00 0.00 H +HETATM 644 X069 DOP F 1 5.371 -3.459 -4.268 1.00 0.00 H +HETATM 645 X070 DOP F 1 4.596 -3.624 -6.194 1.00 0.00 N +HETATM 646 X071 DOP F 1 4.557 -5.146 -6.090 1.00 0.00 C +HETATM 647 X072 DOP F 1 4.008 -5.564 -6.928 1.00 0.00 H +HETATM 648 X073 DOP F 1 4.103 -5.375 -5.139 1.00 0.00 H +HETATM 649 X074 DOP F 1 5.561 -5.587 -6.096 1.00 0.00 H +HETATM 650 X075 DOP F 1 3.249 -3.148 -5.788 1.00 0.00 C +HETATM 651 X076 DOP F 1 3.064 -3.555 -4.793 1.00 0.00 H +HETATM 652 X077 DOP F 1 3.285 -2.053 -5.736 1.00 0.00 H +HETATM 653 X078 DOP F 1 2.497 -3.488 -6.493 1.00 0.00 H +HETATM 654 X079 DOP F 1 4.918 -3.239 -7.592 1.00 0.00 C +HETATM 655 X080 DOP F 1 5.909 -3.651 -7.858 1.00 0.00 H +HETATM 656 X081 DOP F 1 4.860 -2.163 -7.593 1.00 0.00 H +HETATM 657 X082 DOP F 1 4.145 -3.592 -8.319 1.00 0.00 H +HETATM 658 X083 DOP F 1 7.641 -5.851 -5.734 1.00 0.00 O +HETATM 659 X084 DOP F 1 8.951 -5.642 -3.545 1.00 0.00 O +HETATM 660 X085 DOP F 1 7.025 -6.791 -0.688 1.00 0.00 O +HETATM 661 X086 DOP F 1 7.751 -5.618 -0.530 1.00 0.00 C +HETATM 662 X087 DOP F 1 7.335 -4.498 -0.489 1.00 0.00 O +HETATM 663 X088 DOP F 1 9.189 -5.970 -0.118 1.00 0.00 C +HETATM 664 X089 DOP F 1 9.499 -6.882 -0.699 1.00 0.00 H +HETATM 665 X090 DOP F 1 9.238 -6.247 0.953 1.00 0.00 H +HETATM 666 X091 DOP F 1 10.133 -4.807 -0.531 1.00 0.00 C +HETATM 667 X092 DOP F 1 9.803 -4.605 -1.543 1.00 0.00 H +HETATM 668 X093 DOP F 1 11.201 -5.110 -0.571 1.00 0.00 H +HETATM 669 X094 DOP F 1 10.053 -3.600 0.379 1.00 0.00 C +HETATM 670 X095 DOP F 1 9.075 -3.220 0.404 1.00 0.00 H +HETATM 671 X096 DOP F 1 10.193 -3.862 1.415 1.00 0.00 H +HETATM 672 X097 DOP F 1 11.202 -2.506 0.191 1.00 0.00 C +HETATM 673 X098 DOP F 1 12.145 -2.876 0.522 1.00 0.00 H +HETATM 674 X099 DOP F 1 11.096 -1.691 0.827 1.00 0.00 H +HETATM 675 X100 DOP F 1 11.173 -1.919 -1.211 1.00 0.00 C +HETATM 676 X101 DOP F 1 11.895 -1.169 -1.366 1.00 0.00 H +HETATM 677 X102 DOP F 1 11.357 -2.571 -2.076 1.00 0.00 H +HETATM 678 X103 DOP F 1 9.791 -1.329 -1.559 1.00 0.00 C +HETATM 679 X104 DOP F 1 9.282 -2.044 -2.258 1.00 0.00 H +HETATM 680 X105 DOP F 1 8.970 -1.268 -0.796 1.00 0.00 H +HETATM 681 X106 DOP F 1 9.855 -0.009 -2.274 1.00 0.00 C +HETATM 682 X107 DOP F 1 10.367 -0.120 -3.171 1.00 0.00 H +HETATM 683 X108 DOP F 1 8.878 0.370 -2.693 1.00 0.00 H +HETATM 684 X109 DOP F 1 10.520 1.100 -1.379 1.00 0.00 C +HETATM 685 X110 DOP F 1 11.303 0.828 -0.648 1.00 0.00 H +HETATM 686 X111 DOP F 1 10.302 2.424 -1.474 1.00 0.00 C +HETATM 687 X112 DOP F 1 10.865 3.011 -0.813 1.00 0.00 H +HETATM 688 X113 DOP F 1 9.444 3.006 -2.589 1.00 0.00 C +HETATM 689 X114 DOP F 1 9.668 2.459 -3.480 1.00 0.00 H +HETATM 690 X115 DOP F 1 8.305 2.871 -2.388 1.00 0.00 H +HETATM 691 X116 DOP F 1 9.528 4.487 -2.866 1.00 0.00 C +HETATM 692 X117 DOP F 1 9.027 5.092 -2.109 1.00 0.00 H +HETATM 693 X118 DOP F 1 10.585 4.753 -2.893 1.00 0.00 H +HETATM 694 X119 DOP F 1 9.059 4.800 -4.314 1.00 0.00 C +HETATM 695 X120 DOP F 1 9.133 5.865 -4.490 1.00 0.00 H +HETATM 696 X121 DOP F 1 9.795 4.531 -5.047 1.00 0.00 H +HETATM 697 X122 DOP F 1 7.659 4.346 -4.590 1.00 0.00 C +HETATM 698 X123 DOP F 1 7.506 3.366 -4.243 1.00 0.00 H +HETATM 699 X124 DOP F 1 7.098 4.995 -3.884 1.00 0.00 H +HETATM 700 X125 DOP F 1 7.125 4.641 -6.000 1.00 0.00 C +HETATM 701 X126 DOP F 1 6.105 4.578 -6.084 1.00 0.00 H +HETATM 702 X127 DOP F 1 7.363 5.599 -6.453 1.00 0.00 H +HETATM 703 X128 DOP F 1 7.575 3.513 -6.928 1.00 0.00 C +HETATM 704 X129 DOP F 1 7.215 3.708 -7.919 1.00 0.00 H +HETATM 705 X130 DOP F 1 8.695 3.520 -7.009 1.00 0.00 H +HETATM 706 X131 DOP F 1 7.057 2.072 -6.544 1.00 0.00 C +HETATM 707 X132 DOP F 1 6.160 2.219 -5.900 1.00 0.00 H +HETATM 708 X133 DOP F 1 6.608 1.629 -7.446 1.00 0.00 H +HETATM 709 X134 DOP F 1 8.129 1.186 -5.876 1.00 0.00 C +HETATM 710 X135 DOP F 1 8.338 1.481 -4.831 1.00 0.00 H +HETATM 711 X136 DOP F 1 9.068 1.162 -6.410 1.00 0.00 H +HETATM 712 X137 DOP F 1 7.841 0.193 -5.805 1.00 0.00 H +TER 713 DOP F 1 +ENDMDL +MODEL 3 +HETATM 1 X000 DMP A 1 -6.609 6.314 5.451 1.00 0.00 H +HETATM 2 X001 DMP A 1 -5.627 6.207 4.973 1.00 0.00 C +HETATM 3 X002 DMP A 1 -5.194 7.224 4.632 1.00 0.00 H +HETATM 4 X003 DMP A 1 -4.927 5.811 5.676 1.00 0.00 H +HETATM 5 X004 DMP A 1 -5.552 5.286 3.830 1.00 0.00 C +HETATM 6 X005 DMP A 1 -4.524 5.379 3.456 1.00 0.00 H +HETATM 7 X006 DMP A 1 -6.101 5.765 3.084 1.00 0.00 H +HETATM 8 X007 DMP A 1 -5.789 3.785 4.057 1.00 0.00 C +HETATM 9 X008 DMP A 1 -6.803 3.699 4.479 1.00 0.00 H +HETATM 10 X009 DMP A 1 -5.124 3.339 4.776 1.00 0.00 H +HETATM 11 X010 DMP A 1 -5.792 3.078 2.711 1.00 0.00 C +HETATM 12 X011 DMP A 1 -4.740 2.994 2.483 1.00 0.00 H +HETATM 13 X012 DMP A 1 -6.226 3.738 1.955 1.00 0.00 H +HETATM 14 X013 DMP A 1 -6.388 1.666 2.601 1.00 0.00 C +HETATM 15 X014 DMP A 1 -6.248 1.056 3.533 1.00 0.00 H +HETATM 16 X015 DMP A 1 -5.756 1.148 1.905 1.00 0.00 H +HETATM 17 X016 DMP A 1 -7.916 1.693 2.145 1.00 0.00 C +HETATM 18 X017 DMP A 1 -8.127 2.656 1.678 1.00 0.00 H +HETATM 19 X018 DMP A 1 -8.569 1.860 2.999 1.00 0.00 H +HETATM 20 X019 DMP A 1 -8.359 0.497 1.434 1.00 0.00 C +HETATM 21 X020 DMP A 1 -9.326 0.870 1.158 1.00 0.00 H +HETATM 22 X021 DMP A 1 -8.479 -0.279 2.166 1.00 0.00 H +HETATM 23 X022 DMP A 1 -7.536 0.067 0.189 1.00 0.00 C +HETATM 24 X023 DMP A 1 -8.022 -0.741 -0.401 1.00 0.00 H +HETATM 25 X024 DMP A 1 -6.608 -0.385 0.469 1.00 0.00 H +HETATM 26 X025 DMP A 1 -7.224 1.185 -0.857 1.00 0.00 C +HETATM 27 X026 DMP A 1 -6.881 2.121 -0.367 1.00 0.00 H +HETATM 28 X027 DMP A 1 -8.148 1.454 -1.303 1.00 0.00 H +HETATM 29 X028 DMP A 1 -6.235 0.862 -1.968 1.00 0.00 C +HETATM 30 X029 DMP A 1 -6.633 -0.016 -2.402 1.00 0.00 H +HETATM 31 X030 DMP A 1 -5.309 0.598 -1.491 1.00 0.00 H +HETATM 32 X031 DMP A 1 -6.045 1.994 -2.945 1.00 0.00 C +HETATM 33 X032 DMP A 1 -4.973 1.822 -3.355 1.00 0.00 H +HETATM 34 X033 DMP A 1 -5.918 2.963 -2.398 1.00 0.00 H +HETATM 35 X034 DMP A 1 -7.126 2.176 -3.985 1.00 0.00 C +HETATM 36 X035 DMP A 1 -8.151 2.038 -3.587 1.00 0.00 H +HETATM 37 X036 DMP A 1 -6.945 1.271 -4.602 1.00 0.00 H +HETATM 38 X037 DMP A 1 -7.116 3.498 -4.823 1.00 0.00 C +HETATM 39 X038 DMP A 1 -7.798 3.352 -5.683 1.00 0.00 H +HETATM 40 X039 DMP A 1 -6.140 3.701 -5.234 1.00 0.00 H +HETATM 41 X040 DMP A 1 -7.628 4.639 -3.954 1.00 0.00 C +HETATM 42 X041 DMP A 1 -7.497 5.816 -4.252 1.00 0.00 O +HETATM 43 X042 DMP A 1 -8.244 4.215 -2.865 1.00 0.00 O +HETATM 44 X043 DMP A 1 -8.472 5.193 -1.830 1.00 0.00 C +HETATM 45 X044 DMP A 1 -9.126 5.905 -2.276 1.00 0.00 H +HETATM 46 X045 DMP A 1 -7.504 5.577 -1.508 1.00 0.00 H +HETATM 47 X046 DMP A 1 -9.177 4.351 -0.701 1.00 0.00 C +HETATM 48 X047 DMP A 1 -8.488 3.611 -0.227 1.00 0.00 H +HETATM 49 X048 DMP A 1 -10.381 3.511 -1.209 1.00 0.00 C +HETATM 50 X049 DMP A 1 -10.173 3.041 -2.215 1.00 0.00 H +HETATM 51 X050 DMP A 1 -11.277 4.086 -1.427 1.00 0.00 H +HETATM 52 X051 DMP A 1 -10.691 2.411 -0.314 1.00 0.00 O +HETATM 53 X052 DMP A 1 -11.410 1.063 -0.929 1.00 0.00 P +HETATM 54 X053 DMP A 1 -10.295 0.489 -1.879 1.00 0.00 O +HETATM 55 X054 DMP A 1 -10.431 -0.864 -2.363 1.00 0.00 C +HETATM 56 X055 DMP A 1 -11.316 -0.924 -3.022 1.00 0.00 H +HETATM 57 X056 DMP A 1 -10.585 -1.505 -1.525 1.00 0.00 H +HETATM 58 X057 DMP A 1 -9.150 -1.094 -3.220 1.00 0.00 C +HETATM 59 X058 DMP A 1 -8.352 -0.848 -2.484 1.00 0.00 H +HETATM 60 X059 DMP A 1 -9.200 -0.317 -4.034 1.00 0.00 H +HETATM 61 X060 DMP A 1 -8.863 -2.405 -3.897 1.00 0.00 N +HETATM 62 X061 DMP A 1 -7.502 -2.356 -4.347 1.00 0.00 C +HETATM 63 X062 DMP A 1 -6.841 -2.071 -3.574 1.00 0.00 H +HETATM 64 X063 DMP A 1 -7.449 -1.574 -5.084 1.00 0.00 H +HETATM 65 X064 DMP A 1 -7.086 -3.298 -4.803 1.00 0.00 H +HETATM 66 X065 DMP A 1 -8.953 -3.534 -2.922 1.00 0.00 C +HETATM 67 X066 DMP A 1 -8.721 -4.439 -3.468 1.00 0.00 H +HETATM 68 X067 DMP A 1 -9.988 -3.611 -2.587 1.00 0.00 H +HETATM 69 X068 DMP A 1 -8.379 -3.361 -2.018 1.00 0.00 H +HETATM 70 X069 DMP A 1 -9.852 -2.640 -5.053 1.00 0.00 C +HETATM 71 X070 DMP A 1 -9.464 -3.491 -5.597 1.00 0.00 H +HETATM 72 X071 DMP A 1 -9.910 -1.693 -5.622 1.00 0.00 H +HETATM 73 X072 DMP A 1 -10.869 -2.779 -4.657 1.00 0.00 H +HETATM 74 X073 DMP A 1 -12.533 1.394 -1.823 1.00 0.00 O +HETATM 75 X074 DMP A 1 -11.500 0.029 0.136 1.00 0.00 O +HETATM 76 X075 DMP A 1 -9.747 5.262 0.283 1.00 0.00 O +HETATM 77 X076 DMP A 1 -8.908 5.894 1.220 1.00 0.00 C +HETATM 78 X077 DMP A 1 -7.686 5.859 1.238 1.00 0.00 O +HETATM 79 X078 DMP A 1 -2.680 -1.278 7.926 1.00 0.00 H +HETATM 80 X079 DMP A 1 -3.085 -0.762 8.819 1.00 0.00 C +HETATM 81 X080 DMP A 1 -2.339 -0.955 9.590 1.00 0.00 H +HETATM 82 X081 DMP A 1 -2.870 0.304 8.551 1.00 0.00 H +HETATM 83 X082 DMP A 1 -4.559 -1.186 9.090 1.00 0.00 C +HETATM 84 X083 DMP A 1 -4.895 -0.765 10.053 1.00 0.00 H +HETATM 85 X084 DMP A 1 -4.771 -2.270 9.104 1.00 0.00 H +HETATM 86 X085 DMP A 1 -5.450 -0.755 7.964 1.00 0.00 C +HETATM 87 X086 DMP A 1 -6.454 -0.799 8.333 1.00 0.00 H +HETATM 88 X087 DMP A 1 -5.447 -1.430 7.155 1.00 0.00 H +HETATM 89 X088 DMP A 1 -5.335 0.641 7.405 1.00 0.00 C +HETATM 90 X089 DMP A 1 -4.272 0.836 7.127 1.00 0.00 H +HETATM 91 X090 DMP A 1 -5.480 1.446 8.175 1.00 0.00 H +HETATM 92 X091 DMP A 1 -6.262 0.876 6.236 1.00 0.00 C +HETATM 93 X092 DMP A 1 -5.657 0.539 5.468 1.00 0.00 H +HETATM 94 X093 DMP A 1 -6.361 1.929 5.867 1.00 0.00 H +HETATM 95 X094 DMP A 1 -7.720 0.385 6.226 1.00 0.00 C +HETATM 96 X095 DMP A 1 -7.612 -0.697 6.353 1.00 0.00 H +HETATM 97 X096 DMP A 1 -8.163 0.592 5.258 1.00 0.00 H +HETATM 98 X097 DMP A 1 -8.604 0.964 7.393 1.00 0.00 C +HETATM 99 X098 DMP A 1 -8.235 0.621 8.391 1.00 0.00 H +HETATM 100 X099 DMP A 1 -9.576 0.478 7.353 1.00 0.00 H +HETATM 101 X100 DMP A 1 -8.793 2.544 7.155 1.00 0.00 C +HETATM 102 X101 DMP A 1 -7.812 3.062 7.399 1.00 0.00 H +HETATM 103 X102 DMP A 1 -9.621 2.935 7.798 1.00 0.00 H +HETATM 104 X103 DMP A 1 -9.243 2.974 5.788 1.00 0.00 C +HETATM 105 X104 DMP A 1 -10.242 2.676 5.635 1.00 0.00 H +HETATM 106 X105 DMP A 1 -8.587 2.547 4.977 1.00 0.00 H +HETATM 107 X106 DMP A 1 -9.245 4.434 5.564 1.00 0.00 C +HETATM 108 X107 DMP A 1 -8.162 4.723 5.671 1.00 0.00 H +HETATM 109 X108 DMP A 1 -9.808 4.936 6.321 1.00 0.00 H +HETATM 110 X109 DMP A 1 -9.580 4.917 4.132 1.00 0.00 C +HETATM 111 X110 DMP A 1 -10.587 4.593 3.808 1.00 0.00 H +HETATM 112 X111 DMP A 1 -8.848 4.268 3.568 1.00 0.00 H +HETATM 113 X112 DMP A 1 -9.290 6.416 3.777 1.00 0.00 C +HETATM 114 X113 DMP A 1 -8.290 6.723 3.938 1.00 0.00 H +HETATM 115 X114 DMP A 1 -9.998 7.039 4.357 1.00 0.00 H +HETATM 116 X115 DMP A 1 -9.688 6.695 2.286 1.00 0.00 C +HETATM 117 X116 DMP A 1 -10.705 6.533 2.117 1.00 0.00 H +HETATM 118 X117 DMP A 1 -9.586 7.800 2.096 1.00 0.00 H +TER 119 DMP A 1 +HETATM 120 X000 DMP B 1 -4.101 9.489 0.949 1.00 0.00 H +HETATM 121 X001 DMP B 1 -3.641 8.490 0.759 1.00 0.00 C +HETATM 122 X002 DMP B 1 -2.748 8.707 0.137 1.00 0.00 H +HETATM 123 X003 DMP B 1 -3.288 8.054 1.736 1.00 0.00 H +HETATM 124 X004 DMP B 1 -4.507 7.476 0.091 1.00 0.00 C +HETATM 125 X005 DMP B 1 -4.859 7.823 -0.863 1.00 0.00 H +HETATM 126 X006 DMP B 1 -5.370 7.274 0.716 1.00 0.00 H +HETATM 127 X007 DMP B 1 -3.720 6.150 0.084 1.00 0.00 C +HETATM 128 X008 DMP B 1 -3.468 5.856 1.083 1.00 0.00 H +HETATM 129 X009 DMP B 1 -2.738 6.376 -0.357 1.00 0.00 H +HETATM 130 X010 DMP B 1 -4.545 5.064 -0.594 1.00 0.00 C +HETATM 131 X011 DMP B 1 -4.515 5.100 -1.708 1.00 0.00 H +HETATM 132 X012 DMP B 1 -5.608 5.202 -0.399 1.00 0.00 H +HETATM 133 X013 DMP B 1 -4.194 3.635 -0.083 1.00 0.00 C +HETATM 134 X014 DMP B 1 -5.074 3.076 -0.005 1.00 0.00 H +HETATM 135 X015 DMP B 1 -3.706 3.741 0.869 1.00 0.00 H +HETATM 136 X016 DMP B 1 -3.074 2.934 -0.887 1.00 0.00 C +HETATM 137 X017 DMP B 1 -2.363 3.713 -1.160 1.00 0.00 H +HETATM 138 X018 DMP B 1 -3.433 2.397 -1.768 1.00 0.00 H +HETATM 139 X019 DMP B 1 -2.317 1.960 0.016 1.00 0.00 C +HETATM 140 X020 DMP B 1 -1.357 1.827 -0.478 1.00 0.00 H +HETATM 141 X021 DMP B 1 -2.136 2.350 0.990 1.00 0.00 H +HETATM 142 X022 DMP B 1 -2.889 0.528 -0.018 1.00 0.00 C +HETATM 143 X023 DMP B 1 -2.969 0.248 -1.075 1.00 0.00 H +HETATM 144 X024 DMP B 1 -3.792 0.490 0.512 1.00 0.00 H +HETATM 145 X025 DMP B 1 -1.862 -0.457 0.592 1.00 0.00 C +HETATM 146 X026 DMP B 1 -1.551 -0.168 1.631 1.00 0.00 H +HETATM 147 X027 DMP B 1 -0.946 -0.345 -0.058 1.00 0.00 H +HETATM 148 X028 DMP B 1 -2.316 -1.921 0.499 1.00 0.00 C +HETATM 149 X029 DMP B 1 -3.046 -2.132 1.294 1.00 0.00 H +HETATM 150 X030 DMP B 1 -1.423 -2.542 0.757 1.00 0.00 H +HETATM 151 X031 DMP B 1 -3.053 -2.296 -0.793 1.00 0.00 C +HETATM 152 X032 DMP B 1 -2.711 -3.309 -1.097 1.00 0.00 H +HETATM 153 X033 DMP B 1 -2.737 -1.718 -1.735 1.00 0.00 H +HETATM 154 X034 DMP B 1 -4.537 -2.265 -0.636 1.00 0.00 C +HETATM 155 X035 DMP B 1 -4.838 -1.274 -0.506 1.00 0.00 H +HETATM 156 X036 DMP B 1 -4.872 -2.709 0.278 1.00 0.00 H +HETATM 157 X037 DMP B 1 -5.370 -2.822 -1.766 1.00 0.00 C +HETATM 158 X038 DMP B 1 -6.333 -2.319 -1.656 1.00 0.00 H +HETATM 159 X039 DMP B 1 -5.214 -2.282 -2.714 1.00 0.00 H +HETATM 160 X040 DMP B 1 -5.471 -4.338 -1.762 1.00 0.00 C +HETATM 161 X041 DMP B 1 -5.761 -4.944 -2.746 1.00 0.00 O +HETATM 162 X042 DMP B 1 -5.088 -4.942 -0.629 1.00 0.00 O +HETATM 163 X043 DMP B 1 -5.400 -6.304 -0.222 1.00 0.00 C +HETATM 164 X044 DMP B 1 -4.873 -6.470 0.726 1.00 0.00 H +HETATM 165 X045 DMP B 1 -5.139 -7.002 -0.951 1.00 0.00 H +HETATM 166 X046 DMP B 1 -6.872 -6.404 0.116 1.00 0.00 C +HETATM 167 X047 DMP B 1 -6.952 -7.256 0.829 1.00 0.00 H +HETATM 168 X048 DMP B 1 -7.867 -6.843 -1.049 1.00 0.00 C +HETATM 169 X049 DMP B 1 -7.443 -6.573 -2.066 1.00 0.00 H +HETATM 170 X050 DMP B 1 -8.784 -6.314 -0.832 1.00 0.00 H +HETATM 171 X051 DMP B 1 -8.264 -8.175 -1.100 1.00 0.00 O +HETATM 172 X052 DMP B 1 -7.163 -9.331 -1.540 1.00 0.00 P +HETATM 173 X053 DMP B 1 -6.806 -8.726 -2.982 1.00 0.00 O +HETATM 174 X054 DMP B 1 -5.465 -8.394 -3.319 1.00 0.00 C +HETATM 175 X055 DMP B 1 -5.039 -9.273 -3.718 1.00 0.00 H +HETATM 176 X056 DMP B 1 -4.843 -8.043 -2.519 1.00 0.00 H +HETATM 177 X057 DMP B 1 -5.569 -7.373 -4.389 1.00 0.00 C +HETATM 178 X058 DMP B 1 -6.058 -7.845 -5.269 1.00 0.00 H +HETATM 179 X059 DMP B 1 -6.269 -6.512 -4.009 1.00 0.00 H +HETATM 180 X060 DMP B 1 -4.311 -6.695 -4.772 1.00 0.00 N +HETATM 181 X061 DMP B 1 -4.424 -5.846 -5.349 1.00 0.00 H +HETATM 182 X062 DMP B 1 -3.779 -6.268 -3.979 1.00 0.00 H +HETATM 183 X063 DMP B 1 -3.569 -7.246 -5.274 1.00 0.00 H +HETATM 184 X064 DMP B 1 -7.818 -10.660 -1.773 1.00 0.00 O +HETATM 185 X065 DMP B 1 -6.040 -9.159 -0.610 1.00 0.00 O +HETATM 186 X066 DMP B 1 -7.371 -5.184 0.721 1.00 0.00 O +HETATM 187 X067 DMP B 1 -6.928 -4.698 1.895 1.00 0.00 C +HETATM 188 X068 DMP B 1 -6.090 -5.195 2.646 1.00 0.00 O +HETATM 189 X069 DMP B 1 0.229 -7.157 5.168 1.00 0.00 H +HETATM 190 X070 DMP B 1 -0.404 -7.698 5.888 1.00 0.00 C +HETATM 191 X071 DMP B 1 -0.757 -8.542 5.338 1.00 0.00 H +HETATM 192 X072 DMP B 1 0.255 -8.017 6.703 1.00 0.00 H +HETATM 193 X073 DMP B 1 -1.627 -7.000 6.322 1.00 0.00 C +HETATM 194 X074 DMP B 1 -2.139 -7.595 7.065 1.00 0.00 H +HETATM 195 X075 DMP B 1 -2.282 -7.022 5.425 1.00 0.00 H +HETATM 196 X076 DMP B 1 -1.179 -5.551 6.736 1.00 0.00 C +HETATM 197 X077 DMP B 1 -0.673 -5.101 5.882 1.00 0.00 H +HETATM 198 X078 DMP B 1 -0.401 -5.635 7.508 1.00 0.00 H +HETATM 199 X079 DMP B 1 -2.312 -4.691 7.349 1.00 0.00 C +HETATM 200 X080 DMP B 1 -1.942 -3.666 7.572 1.00 0.00 H +HETATM 201 X081 DMP B 1 -2.382 -5.117 8.422 1.00 0.00 H +HETATM 202 X082 DMP B 1 -3.617 -4.675 6.496 1.00 0.00 C +HETATM 203 X083 DMP B 1 -4.419 -4.168 7.133 1.00 0.00 H +HETATM 204 X084 DMP B 1 -3.934 -5.689 6.266 1.00 0.00 H +HETATM 205 X085 DMP B 1 -3.566 -3.914 5.127 1.00 0.00 C +HETATM 206 X086 DMP B 1 -4.512 -4.099 4.673 1.00 0.00 H +HETATM 207 X087 DMP B 1 -2.806 -4.349 4.490 1.00 0.00 H +HETATM 208 X088 DMP B 1 -3.152 -2.438 5.310 1.00 0.00 C +HETATM 209 X089 DMP B 1 -2.293 -2.332 6.015 1.00 0.00 H +HETATM 210 X090 DMP B 1 -3.935 -2.019 5.923 1.00 0.00 H +HETATM 211 X091 DMP B 1 -2.904 -1.582 4.088 1.00 0.00 C +HETATM 212 X092 DMP B 1 -2.514 -2.293 3.381 1.00 0.00 H +HETATM 213 X093 DMP B 1 -2.128 -0.870 4.304 1.00 0.00 H +HETATM 214 X094 DMP B 1 -4.057 -0.980 3.391 1.00 0.00 C +HETATM 215 X095 DMP B 1 -3.641 -0.529 2.440 1.00 0.00 H +HETATM 216 X096 DMP B 1 -4.489 -0.185 4.052 1.00 0.00 H +HETATM 217 X097 DMP B 1 -5.146 -1.981 3.046 1.00 0.00 C +HETATM 218 X098 DMP B 1 -5.566 -1.620 2.114 1.00 0.00 H +HETATM 219 X099 DMP B 1 -4.764 -2.945 2.895 1.00 0.00 H +HETATM 220 X100 DMP B 1 -6.366 -1.878 3.972 1.00 0.00 C +HETATM 221 X101 DMP B 1 -6.816 -0.952 3.833 1.00 0.00 H +HETATM 222 X102 DMP B 1 -6.019 -1.942 5.081 1.00 0.00 H +HETATM 223 X103 DMP B 1 -7.413 -2.980 3.756 1.00 0.00 C +HETATM 224 X104 DMP B 1 -7.075 -3.855 4.307 1.00 0.00 H +HETATM 225 X105 DMP B 1 -8.360 -2.750 4.281 1.00 0.00 H +HETATM 226 X106 DMP B 1 -7.701 -3.439 2.302 1.00 0.00 C +HETATM 227 X107 DMP B 1 -8.759 -3.582 2.026 1.00 0.00 H +HETATM 228 X108 DMP B 1 -7.431 -2.578 1.722 1.00 0.00 H +TER 229 DMP B 1 +HETATM 230 X000 DMP C 1 1.878 4.922 -1.129 1.00 0.00 H +HETATM 231 X001 DMP C 1 1.600 4.024 -0.670 1.00 0.00 C +HETATM 232 X002 DMP C 1 2.393 3.324 -0.662 1.00 0.00 H +HETATM 233 X003 DMP C 1 1.285 4.211 0.374 1.00 0.00 H +HETATM 234 X004 DMP C 1 0.506 3.410 -1.468 1.00 0.00 C +HETATM 235 X005 DMP C 1 -0.332 4.104 -1.379 1.00 0.00 H +HETATM 236 X006 DMP C 1 0.390 2.394 -1.010 1.00 0.00 H +HETATM 237 X007 DMP C 1 0.811 3.116 -2.915 1.00 0.00 C +HETATM 238 X008 DMP C 1 1.855 2.756 -3.086 1.00 0.00 H +HETATM 239 X009 DMP C 1 0.777 4.042 -3.511 1.00 0.00 H +HETATM 240 X010 DMP C 1 -0.206 2.166 -3.507 1.00 0.00 C +HETATM 241 X011 DMP C 1 -1.133 2.130 -2.898 1.00 0.00 H +HETATM 242 X012 DMP C 1 -0.515 2.499 -4.534 1.00 0.00 H +HETATM 243 X013 DMP C 1 0.162 0.706 -3.640 1.00 0.00 C +HETATM 244 X014 DMP C 1 0.904 0.519 -2.863 1.00 0.00 H +HETATM 245 X015 DMP C 1 0.666 0.609 -4.526 1.00 0.00 H +HETATM 246 X016 DMP C 1 -0.874 -0.344 -3.519 1.00 0.00 C +HETATM 247 X017 DMP C 1 -1.683 -0.275 -4.206 1.00 0.00 H +HETATM 248 X018 DMP C 1 -1.313 -0.184 -2.529 1.00 0.00 H +HETATM 249 X019 DMP C 1 -0.262 -1.698 -3.436 1.00 0.00 C +HETATM 250 X020 DMP C 1 -0.753 -2.246 -2.608 1.00 0.00 H +HETATM 251 X021 DMP C 1 0.764 -1.528 -3.122 1.00 0.00 H +HETATM 252 X022 DMP C 1 -0.184 -2.615 -4.679 1.00 0.00 C +HETATM 253 X023 DMP C 1 0.609 -3.383 -4.502 1.00 0.00 H +HETATM 254 X024 DMP C 1 -1.122 -3.164 -4.586 1.00 0.00 H +HETATM 255 X025 DMP C 1 0.093 -1.958 -5.996 1.00 0.00 C +HETATM 256 X026 DMP C 1 0.253 -2.696 -6.770 1.00 0.00 H +HETATM 257 X027 DMP C 1 1.063 -1.435 -5.935 1.00 0.00 H +HETATM 258 X028 DMP C 1 -0.950 -1.097 -6.520 1.00 0.00 C +HETATM 259 X029 DMP C 1 -0.752 -0.053 -6.287 1.00 0.00 H +HETATM 260 X030 DMP C 1 -1.862 -1.441 -6.039 1.00 0.00 H +HETATM 261 X031 DMP C 1 -1.220 -1.241 -8.062 1.00 0.00 C +HETATM 262 X032 DMP C 1 -1.370 -2.274 -8.321 1.00 0.00 H +HETATM 263 X033 DMP C 1 -2.087 -0.691 -8.226 1.00 0.00 H +HETATM 264 X034 DMP C 1 -0.113 -0.562 -8.885 1.00 0.00 C +HETATM 265 X035 DMP C 1 -0.261 -0.623 -9.883 1.00 0.00 H +HETATM 266 X036 DMP C 1 0.866 -0.965 -8.754 1.00 0.00 H +HETATM 267 X037 DMP C 1 0.092 0.928 -8.692 1.00 0.00 C +HETATM 268 X038 DMP C 1 0.417 1.144 -7.657 1.00 0.00 H +HETATM 269 X039 DMP C 1 0.950 1.243 -9.240 1.00 0.00 H +HETATM 270 X040 DMP C 1 -1.132 1.782 -8.984 1.00 0.00 C +HETATM 271 X041 DMP C 1 -1.561 2.103 -10.056 1.00 0.00 O +HETATM 272 X042 DMP C 1 -1.719 2.103 -7.840 1.00 0.00 O +HETATM 273 X043 DMP C 1 -2.885 2.949 -7.837 1.00 0.00 C +HETATM 274 X044 DMP C 1 -3.717 2.425 -8.435 1.00 0.00 H +HETATM 275 X045 DMP C 1 -2.685 3.922 -8.205 1.00 0.00 H +HETATM 276 X046 DMP C 1 -3.285 3.028 -6.394 1.00 0.00 C +HETATM 277 X047 DMP C 1 -4.246 3.608 -6.386 1.00 0.00 H +HETATM 278 X048 DMP C 1 -3.513 1.644 -5.788 1.00 0.00 C +HETATM 279 X049 DMP C 1 -2.752 0.881 -6.054 1.00 0.00 H +HETATM 280 X050 DMP C 1 -3.561 1.745 -4.724 1.00 0.00 H +HETATM 281 X051 DMP C 1 -4.784 1.174 -6.269 1.00 0.00 O +HETATM 282 X052 DMP C 1 -5.277 -0.227 -6.097 1.00 0.00 P +HETATM 283 X053 DMP C 1 -4.278 -1.137 -6.982 1.00 0.00 O +HETATM 284 X054 DMP C 1 -4.484 -2.494 -7.381 1.00 0.00 C +HETATM 285 X055 DMP C 1 -4.170 -2.689 -8.409 1.00 0.00 H +HETATM 286 X056 DMP C 1 -5.568 -2.647 -7.347 1.00 0.00 H +HETATM 287 X057 DMP C 1 -3.821 -3.518 -6.515 1.00 0.00 C +HETATM 288 X058 DMP C 1 -2.757 -3.526 -6.709 1.00 0.00 H +HETATM 289 X059 DMP C 1 -4.476 -4.747 -6.739 1.00 0.00 O +HETATM 290 X060 DMP C 1 -3.974 -5.298 -7.473 1.00 0.00 H +HETATM 291 X061 DMP C 1 -3.910 -3.187 -4.972 1.00 0.00 C +HETATM 292 X062 DMP C 1 -3.301 -2.303 -4.658 1.00 0.00 H +HETATM 293 X063 DMP C 1 -4.947 -3.147 -4.719 1.00 0.00 H +HETATM 294 X064 DMP C 1 -6.594 -0.335 -6.828 1.00 0.00 O +HETATM 295 X065 DMP C 1 -5.243 -0.669 -4.676 1.00 0.00 O +HETATM 296 X066 DMP C 1 -2.343 3.906 -5.677 1.00 0.00 O +HETATM 297 X067 DMP C 1 -2.821 4.477 -4.511 1.00 0.00 C +HETATM 298 X068 DMP C 1 -3.539 3.940 -3.698 1.00 0.00 O +HETATM 299 X069 DMP C 1 -3.347 -4.266 -4.233 1.00 0.00 O +HETATM 300 X070 DMP C 1 -3.636 -4.205 -3.267 1.00 0.00 H +HETATM 301 X071 DMP C 1 -3.261 1.541 4.490 1.00 0.00 H +HETATM 302 X072 DMP C 1 -2.545 2.035 3.803 1.00 0.00 C +HETATM 303 X073 DMP C 1 -1.772 1.365 3.655 1.00 0.00 H +HETATM 304 X074 DMP C 1 -3.143 1.940 2.981 1.00 0.00 H +HETATM 305 X075 DMP C 1 -2.245 3.472 4.137 1.00 0.00 C +HETATM 306 X076 DMP C 1 -1.550 3.556 4.981 1.00 0.00 H +HETATM 307 X077 DMP C 1 -3.235 3.783 4.410 1.00 0.00 H +HETATM 308 X078 DMP C 1 -1.673 4.240 2.982 1.00 0.00 C +HETATM 309 X079 DMP C 1 -0.773 3.742 2.673 1.00 0.00 H +HETATM 310 X080 DMP C 1 -2.342 4.162 2.143 1.00 0.00 H +HETATM 311 X081 DMP C 1 -1.359 5.778 3.136 1.00 0.00 C +HETATM 312 X082 DMP C 1 -2.272 6.323 2.907 1.00 0.00 H +HETATM 313 X083 DMP C 1 -1.023 6.135 4.084 1.00 0.00 H +HETATM 314 X084 DMP C 1 -0.249 6.145 2.107 1.00 0.00 C +HETATM 315 X085 DMP C 1 -0.644 5.907 1.129 1.00 0.00 H +HETATM 316 X086 DMP C 1 0.579 5.375 2.258 1.00 0.00 H +HETATM 317 X087 DMP C 1 0.482 7.402 2.219 1.00 0.00 C +HETATM 318 X088 DMP C 1 0.826 7.258 3.252 1.00 0.00 H +HETATM 319 X089 DMP C 1 -0.147 8.288 2.113 1.00 0.00 H +HETATM 320 X090 DMP C 1 1.648 7.515 1.259 1.00 0.00 C +HETATM 321 X091 DMP C 1 2.058 6.457 1.042 1.00 0.00 H +HETATM 322 X092 DMP C 1 2.529 8.006 1.672 1.00 0.00 H +HETATM 323 X093 DMP C 1 1.274 8.137 -0.133 1.00 0.00 C +HETATM 324 X094 DMP C 1 2.160 8.037 -0.826 1.00 0.00 H +HETATM 325 X095 DMP C 1 1.151 9.230 -0.025 1.00 0.00 H +HETATM 326 X096 DMP C 1 0.132 7.487 -0.904 1.00 0.00 C +HETATM 327 X097 DMP C 1 -0.794 7.822 -0.433 1.00 0.00 H +HETATM 328 X098 DMP C 1 0.200 6.381 -0.684 1.00 0.00 H +HETATM 329 X099 DMP C 1 0.114 7.963 -2.300 1.00 0.00 C +HETATM 330 X100 DMP C 1 0.984 7.540 -2.824 1.00 0.00 H +HETATM 331 X101 DMP C 1 0.251 9.050 -2.310 1.00 0.00 H +HETATM 332 X102 DMP C 1 -1.130 7.722 -3.078 1.00 0.00 C +HETATM 333 X103 DMP C 1 -1.191 8.399 -3.902 1.00 0.00 H +HETATM 334 X104 DMP C 1 -1.919 8.067 -2.473 1.00 0.00 H +HETATM 335 X105 DMP C 1 -1.381 6.286 -3.512 1.00 0.00 C +HETATM 336 X106 DMP C 1 -0.444 5.829 -3.838 1.00 0.00 H +HETATM 337 X107 DMP C 1 -1.611 5.683 -2.590 1.00 0.00 H +HETATM 338 X108 DMP C 1 -2.495 5.991 -4.540 1.00 0.00 C +HETATM 339 X109 DMP C 1 -3.350 6.649 -4.441 1.00 0.00 H +HETATM 340 X110 DMP C 1 -2.184 6.271 -5.588 1.00 0.00 H +TER 341 DMP C 1 +HETATM 342 X000 DMP D 1 3.549 1.416 2.720 1.00 0.00 H +HETATM 343 X001 DMP D 1 4.419 1.706 3.357 1.00 0.00 C +HETATM 344 X002 DMP D 1 5.224 1.594 2.644 1.00 0.00 H +HETATM 345 X003 DMP D 1 4.253 2.671 3.675 1.00 0.00 H +HETATM 346 X004 DMP D 1 4.369 0.766 4.651 1.00 0.00 C +HETATM 347 X005 DMP D 1 3.624 1.122 5.286 1.00 0.00 H +HETATM 348 X006 DMP D 1 5.286 1.030 5.258 1.00 0.00 H +HETATM 349 X007 DMP D 1 4.245 -0.785 4.259 1.00 0.00 C +HETATM 350 X008 DMP D 1 3.824 -0.890 3.276 1.00 0.00 H +HETATM 351 X009 DMP D 1 5.305 -1.180 4.222 1.00 0.00 H +HETATM 352 X010 DMP D 1 3.290 -1.670 5.199 1.00 0.00 C +HETATM 353 X011 DMP D 1 2.267 -1.342 5.159 1.00 0.00 H +HETATM 354 X012 DMP D 1 3.648 -1.491 6.201 1.00 0.00 H +HETATM 355 X013 DMP D 1 3.416 -3.076 4.651 1.00 0.00 C +HETATM 356 X014 DMP D 1 3.221 -3.733 5.507 1.00 0.00 H +HETATM 357 X015 DMP D 1 4.389 -3.341 4.258 1.00 0.00 H +HETATM 358 X016 DMP D 1 2.412 -3.404 3.565 1.00 0.00 C +HETATM 359 X017 DMP D 1 2.757 -4.224 2.989 1.00 0.00 H +HETATM 360 X018 DMP D 1 2.361 -2.591 2.863 1.00 0.00 H +HETATM 361 X019 DMP D 1 0.980 -3.624 4.228 1.00 0.00 C +HETATM 362 X020 DMP D 1 0.641 -2.775 4.879 1.00 0.00 H +HETATM 363 X021 DMP D 1 0.987 -4.556 4.812 1.00 0.00 H +HETATM 364 X022 DMP D 1 -0.173 -3.744 3.177 1.00 0.00 C +HETATM 365 X023 DMP D 1 -1.133 -3.566 3.751 1.00 0.00 H +HETATM 366 X024 DMP D 1 -0.122 -2.899 2.468 1.00 0.00 H +HETATM 367 X025 DMP D 1 -0.311 -5.150 2.653 1.00 0.00 C +HETATM 368 X026 DMP D 1 -0.395 -5.817 3.505 1.00 0.00 H +HETATM 369 X027 DMP D 1 0.634 -5.509 2.235 1.00 0.00 H +HETATM 370 X028 DMP D 1 -1.434 -5.142 1.613 1.00 0.00 C +HETATM 371 X029 DMP D 1 -2.311 -4.491 1.940 1.00 0.00 H +HETATM 372 X030 DMP D 1 -1.076 -4.778 0.677 1.00 0.00 H +HETATM 373 X031 DMP D 1 -2.067 -6.539 1.372 1.00 0.00 C +HETATM 374 X032 DMP D 1 -2.944 -6.353 0.767 1.00 0.00 H +HETATM 375 X033 DMP D 1 -2.506 -6.876 2.306 1.00 0.00 H +HETATM 376 X034 DMP D 1 -1.198 -7.617 0.734 1.00 0.00 C +HETATM 377 X035 DMP D 1 -0.202 -7.454 0.994 1.00 0.00 H +HETATM 378 X036 DMP D 1 -1.444 -8.600 1.139 1.00 0.00 H +HETATM 379 X037 DMP D 1 -1.460 -7.758 -0.827 1.00 0.00 C +HETATM 380 X038 DMP D 1 -0.608 -8.320 -1.262 1.00 0.00 H +HETATM 381 X039 DMP D 1 -2.411 -8.374 -0.966 1.00 0.00 H +HETATM 382 X040 DMP D 1 -1.637 -6.455 -1.627 1.00 0.00 C +HETATM 383 X041 DMP D 1 -2.665 -6.160 -2.168 1.00 0.00 O +HETATM 384 X042 DMP D 1 -0.508 -5.742 -1.842 1.00 0.00 O +HETATM 385 X043 DMP D 1 0.815 -6.230 -1.367 1.00 0.00 C +HETATM 386 X044 DMP D 1 1.077 -7.282 -1.694 1.00 0.00 H +HETATM 387 X045 DMP D 1 0.698 -6.160 -0.319 1.00 0.00 H +HETATM 388 X046 DMP D 1 1.956 -5.335 -1.837 1.00 0.00 C +HETATM 389 X047 DMP D 1 2.727 -5.486 -1.057 1.00 0.00 H +HETATM 390 X048 DMP D 1 2.558 -5.555 -3.232 1.00 0.00 C +HETATM 391 X049 DMP D 1 3.380 -6.254 -3.261 1.00 0.00 H +HETATM 392 X050 DMP D 1 3.085 -4.616 -3.421 1.00 0.00 H +HETATM 393 X051 DMP D 1 1.602 -5.968 -4.178 1.00 0.00 O +HETATM 394 X052 DMP D 1 1.300 -7.529 -4.489 1.00 0.00 P +HETATM 395 X053 DMP D 1 1.023 -7.491 -6.107 1.00 0.00 O +HETATM 396 X054 DMP D 1 0.650 -6.292 -6.704 1.00 0.00 C +HETATM 397 X055 DMP D 1 0.566 -6.415 -7.792 1.00 0.00 H +HETATM 398 X056 DMP D 1 1.461 -5.643 -6.489 1.00 0.00 H +HETATM 399 X057 DMP D 1 -0.720 -5.702 -6.259 1.00 0.00 C +HETATM 400 X058 DMP D 1 -0.729 -4.694 -6.580 1.00 0.00 H +HETATM 401 X059 DMP D 1 -1.032 -5.747 -4.811 1.00 0.00 N +HETATM 402 X060 DMP D 1 -1.974 -5.304 -4.554 1.00 0.00 H +HETATM 403 X061 DMP D 1 -1.078 -6.705 -4.470 1.00 0.00 H +HETATM 404 X062 DMP D 1 -0.300 -5.365 -4.204 1.00 0.00 H +HETATM 405 X063 DMP D 1 -1.835 -6.411 -7.096 1.00 0.00 C +HETATM 406 X064 DMP D 1 -0.000 -7.862 -3.726 1.00 0.00 O +HETATM 407 X065 DMP D 1 2.596 -8.183 -4.312 1.00 0.00 O +HETATM 408 X066 DMP D 1 1.592 -3.950 -1.746 1.00 0.00 O +HETATM 409 X067 DMP D 1 1.442 -3.426 -0.565 1.00 0.00 C +HETATM 410 X068 DMP D 1 1.332 -4.014 0.537 1.00 0.00 O +HETATM 411 X069 DMP D 1 -2.418 -7.333 -6.476 1.00 0.00 O +HETATM 412 X070 DMP D 1 -2.309 -5.813 -8.042 1.00 0.00 O +HETATM 413 X071 DMP D 1 1.887 -4.407 7.247 1.00 0.00 H +HETATM 414 X072 DMP D 1 1.751 -3.751 8.087 1.00 0.00 C +HETATM 415 X073 DMP D 1 2.754 -3.572 8.491 1.00 0.00 H +HETATM 416 X074 DMP D 1 1.198 -4.112 8.936 1.00 0.00 H +HETATM 417 X075 DMP D 1 0.988 -2.463 7.828 1.00 0.00 C +HETATM 418 X076 DMP D 1 0.014 -2.822 7.609 1.00 0.00 H +HETATM 419 X077 DMP D 1 1.338 -1.964 6.896 1.00 0.00 H +HETATM 420 X078 DMP D 1 0.950 -1.456 8.966 1.00 0.00 C +HETATM 421 X079 DMP D 1 1.920 -1.111 9.305 1.00 0.00 H +HETATM 422 X080 DMP D 1 0.429 -1.988 9.828 1.00 0.00 H +HETATM 423 X081 DMP D 1 0.052 -0.251 8.538 1.00 0.00 C +HETATM 424 X082 DMP D 1 -0.696 -0.480 7.818 1.00 0.00 H +HETATM 425 X083 DMP D 1 -0.411 0.104 9.474 1.00 0.00 H +HETATM 426 X084 DMP D 1 0.697 1.024 8.125 1.00 0.00 C +HETATM 427 X085 DMP D 1 -0.039 1.837 8.246 1.00 0.00 H +HETATM 428 X086 DMP D 1 1.452 1.324 8.881 1.00 0.00 H +HETATM 429 X087 DMP D 1 1.374 1.023 6.754 1.00 0.00 C +HETATM 430 X088 DMP D 1 2.053 0.169 6.696 1.00 0.00 H +HETATM 431 X089 DMP D 1 2.108 1.857 6.637 1.00 0.00 H +HETATM 432 X090 DMP D 1 0.426 0.988 5.568 1.00 0.00 C +HETATM 433 X091 DMP D 1 -0.563 1.399 5.873 1.00 0.00 H +HETATM 434 X092 DMP D 1 0.069 -0.036 5.373 1.00 0.00 H +HETATM 435 X093 DMP D 1 0.894 1.589 4.252 1.00 0.00 C +HETATM 436 X094 DMP D 1 1.733 2.196 4.419 1.00 0.00 H +HETATM 437 X095 DMP D 1 0.161 2.340 3.990 1.00 0.00 H +HETATM 438 X096 DMP D 1 1.062 0.528 3.046 1.00 0.00 C +HETATM 439 X097 DMP D 1 0.299 -0.295 3.160 1.00 0.00 H +HETATM 440 X098 DMP D 1 2.048 0.136 3.229 1.00 0.00 H +HETATM 441 X099 DMP D 1 0.955 1.156 1.691 1.00 0.00 C +HETATM 442 X100 DMP D 1 1.404 2.160 1.599 1.00 0.00 H +HETATM 443 X101 DMP D 1 -0.100 1.260 1.419 1.00 0.00 H +HETATM 444 X102 DMP D 1 1.627 0.296 0.501 1.00 0.00 C +HETATM 445 X103 DMP D 1 2.705 0.459 0.481 1.00 0.00 H +HETATM 446 X104 DMP D 1 1.283 0.585 -0.476 1.00 0.00 H +HETATM 447 X105 DMP D 1 1.593 -1.194 0.668 1.00 0.00 C +HETATM 448 X106 DMP D 1 2.531 -1.550 1.021 1.00 0.00 H +HETATM 449 X107 DMP D 1 0.835 -1.492 1.365 1.00 0.00 H +HETATM 450 X108 DMP D 1 1.360 -1.890 -0.607 1.00 0.00 C +HETATM 451 X109 DMP D 1 0.333 -1.571 -0.978 1.00 0.00 H +HETATM 452 X110 DMP D 1 2.037 -1.542 -1.396 1.00 0.00 H +TER 453 DMP D 1 +HETATM 454 X000 DOP E 1 4.766 -3.091 0.333 1.00 0.00 C +HETATM 455 X001 DOP E 1 3.720 -3.262 0.704 1.00 0.00 H +HETATM 456 X002 DOP E 1 5.400 -3.995 0.397 1.00 0.00 H +HETATM 457 X003 DOP E 1 5.422 -1.984 1.234 1.00 0.00 C +HETATM 458 X004 DOP E 1 5.480 -2.456 2.270 1.00 0.00 H +HETATM 459 X005 DOP E 1 4.817 -1.103 1.396 1.00 0.00 H +HETATM 460 X006 DOP E 1 6.775 -1.472 0.893 1.00 0.00 C +HETATM 461 X007 DOP E 1 7.433 -2.374 0.766 1.00 0.00 H +HETATM 462 X008 DOP E 1 6.802 -1.013 -0.104 1.00 0.00 H +HETATM 463 X009 DOP E 1 7.478 -0.556 1.918 1.00 0.00 C +HETATM 464 X010 DOP E 1 6.814 -0.625 2.822 1.00 0.00 H +HETATM 465 X011 DOP E 1 8.487 -0.850 2.111 1.00 0.00 H +HETATM 466 X012 DOP E 1 7.587 0.991 1.645 1.00 0.00 C +HETATM 467 X013 DOP E 1 8.340 1.214 0.882 1.00 0.00 H +HETATM 468 X014 DOP E 1 6.674 1.287 1.130 1.00 0.00 H +HETATM 469 X015 DOP E 1 8.034 1.783 2.901 1.00 0.00 C +HETATM 470 X016 DOP E 1 7.219 1.864 3.679 1.00 0.00 H +HETATM 471 X017 DOP E 1 8.748 1.120 3.459 1.00 0.00 H +HETATM 472 X018 DOP E 1 8.813 3.078 2.651 1.00 0.00 C +HETATM 473 X019 DOP E 1 9.049 3.621 3.550 1.00 0.00 H +HETATM 474 X020 DOP E 1 9.830 2.745 2.282 1.00 0.00 H +HETATM 475 X021 DOP E 1 8.115 3.844 1.525 1.00 0.00 C +HETATM 476 X022 DOP E 1 8.310 3.442 0.526 1.00 0.00 H +HETATM 477 X023 DOP E 1 7.183 4.801 1.542 1.00 0.00 C +HETATM 478 X024 DOP E 1 6.736 5.171 0.617 1.00 0.00 H +HETATM 479 X025 DOP E 1 6.656 5.481 2.764 1.00 0.00 C +HETATM 480 X026 DOP E 1 6.989 5.033 3.686 1.00 0.00 H +HETATM 481 X027 DOP E 1 7.030 6.497 2.737 1.00 0.00 H +HETATM 482 X028 DOP E 1 5.183 5.625 2.832 1.00 0.00 C +HETATM 483 X029 DOP E 1 4.922 6.634 2.415 1.00 0.00 H +HETATM 484 X030 DOP E 1 4.897 4.916 2.056 1.00 0.00 H +HETATM 485 X031 DOP E 1 4.547 5.473 4.257 1.00 0.00 C +HETATM 486 X032 DOP E 1 5.117 4.671 4.684 1.00 0.00 H +HETATM 487 X033 DOP E 1 4.685 6.365 4.896 1.00 0.00 H +HETATM 488 X034 DOP E 1 3.087 5.248 4.317 1.00 0.00 C +HETATM 489 X035 DOP E 1 2.487 6.134 4.056 1.00 0.00 H +HETATM 490 X036 DOP E 1 2.888 4.579 3.484 1.00 0.00 H +HETATM 491 X037 DOP E 1 2.641 4.622 5.672 1.00 0.00 C +HETATM 492 X038 DOP E 1 3.100 3.622 5.764 1.00 0.00 H +HETATM 493 X039 DOP E 1 2.984 5.248 6.496 1.00 0.00 H +HETATM 494 X040 DOP E 1 1.118 4.506 5.832 1.00 0.00 C +HETATM 495 X041 DOP E 1 0.664 4.465 4.850 1.00 0.00 H +HETATM 496 X042 DOP E 1 0.907 3.599 6.386 1.00 0.00 H +HETATM 497 X043 DOP E 1 0.459 5.564 6.707 1.00 0.00 C +HETATM 498 X044 DOP E 1 0.744 6.524 6.395 1.00 0.00 H +HETATM 499 X045 DOP E 1 -0.643 5.492 6.479 1.00 0.00 H +HETATM 500 X046 DOP E 1 0.694 5.463 8.203 1.00 0.00 C +HETATM 501 X047 DOP E 1 0.422 6.258 8.840 1.00 0.00 H +HETATM 502 X048 DOP E 1 1.760 5.421 8.401 1.00 0.00 H +HETATM 503 X049 DOP E 1 0.165 4.597 8.679 1.00 0.00 H +HETATM 504 X050 DOP E 1 4.620 -2.695 -1.090 1.00 0.00 C +HETATM 505 X051 DOP E 1 4.371 -3.477 -2.000 1.00 0.00 O +HETATM 506 X052 DOP E 1 4.519 -1.341 -1.195 1.00 0.00 O +HETATM 507 X053 DOP E 1 4.600 -0.933 -2.581 1.00 0.00 C +HETATM 508 X054 DOP E 1 5.680 -0.955 -2.889 1.00 0.00 H +HETATM 509 X055 DOP E 1 3.993 -1.606 -3.093 1.00 0.00 H +HETATM 510 X056 DOP E 1 3.984 0.445 -2.827 1.00 0.00 C +HETATM 511 X057 DOP E 1 2.922 0.223 -2.758 1.00 0.00 H +HETATM 512 X058 DOP E 1 4.275 1.024 -4.217 1.00 0.00 C +HETATM 513 X059 DOP E 1 5.300 0.938 -4.422 1.00 0.00 H +HETATM 514 X060 DOP E 1 3.881 2.047 -4.243 1.00 0.00 H +HETATM 515 X061 DOP E 1 3.425 0.333 -5.131 1.00 0.00 O +HETATM 516 X062 DOP E 1 3.900 0.202 -6.635 1.00 0.00 P +HETATM 517 X063 DOP E 1 3.862 1.637 -7.143 1.00 0.00 O +HETATM 518 X064 DOP E 1 3.074 1.345 -7.606 1.00 0.00 H +HETATM 519 X065 DOP E 1 5.277 -0.385 -6.657 1.00 0.00 O +HETATM 520 X066 DOP E 1 2.813 -0.389 -7.489 1.00 0.00 O +HETATM 521 X067 DOP E 1 4.356 1.459 -1.791 1.00 0.00 O +HETATM 522 X068 DOP E 1 5.657 1.807 -1.655 1.00 0.00 C +HETATM 523 X069 DOP E 1 6.571 1.115 -2.059 1.00 0.00 O +HETATM 524 X070 DOP E 1 5.844 3.228 -1.202 1.00 0.00 C +HETATM 525 X071 DOP E 1 6.910 3.461 -1.222 1.00 0.00 H +HETATM 526 X072 DOP E 1 5.601 3.150 -0.115 1.00 0.00 H +HETATM 527 X073 DOP E 1 5.078 4.225 -2.038 1.00 0.00 C +HETATM 528 X074 DOP E 1 4.090 4.046 -1.710 1.00 0.00 H +HETATM 529 X075 DOP E 1 5.121 3.933 -3.122 1.00 0.00 H +HETATM 530 X076 DOP E 1 5.266 5.775 -1.803 1.00 0.00 C +HETATM 531 X077 DOP E 1 5.249 5.998 -0.719 1.00 0.00 H +HETATM 532 X078 DOP E 1 6.205 6.077 -2.241 1.00 0.00 H +HETATM 533 X079 DOP E 1 4.192 6.641 -2.486 1.00 0.00 C +HETATM 534 X080 DOP E 1 3.229 6.421 -1.999 1.00 0.00 H +HETATM 535 X081 DOP E 1 4.383 7.757 -2.270 1.00 0.00 H +HETATM 536 X082 DOP E 1 3.930 6.374 -3.957 1.00 0.00 C +HETATM 537 X083 DOP E 1 4.864 5.959 -4.298 1.00 0.00 H +HETATM 538 X084 DOP E 1 3.692 7.219 -4.583 1.00 0.00 H +HETATM 539 X085 DOP E 1 2.926 5.333 -4.304 1.00 0.00 C +HETATM 540 X086 DOP E 1 2.889 4.471 -3.607 1.00 0.00 H +HETATM 541 X087 DOP E 1 1.959 5.789 -4.179 1.00 0.00 H +HETATM 542 X088 DOP E 1 3.013 4.728 -5.687 1.00 0.00 C +HETATM 543 X089 DOP E 1 3.078 5.553 -6.468 1.00 0.00 H +HETATM 544 X090 DOP E 1 3.880 4.149 -5.727 1.00 0.00 H +HETATM 545 X091 DOP E 1 1.851 3.868 -5.978 1.00 0.00 C +HETATM 546 X092 DOP E 1 1.829 3.079 -5.184 1.00 0.00 H +HETATM 547 X093 DOP E 1 0.908 3.937 -6.897 1.00 0.00 C +HETATM 548 X094 DOP E 1 0.086 3.174 -6.846 1.00 0.00 H +HETATM 549 X095 DOP E 1 0.701 4.883 -8.035 1.00 0.00 C +HETATM 550 X096 DOP E 1 1.700 5.088 -8.455 1.00 0.00 H +HETATM 551 X097 DOP E 1 0.112 4.385 -8.779 1.00 0.00 H +HETATM 552 X098 DOP E 1 0.003 6.230 -7.780 1.00 0.00 C +HETATM 553 X099 DOP E 1 0.008 6.798 -8.735 1.00 0.00 H +HETATM 554 X100 DOP E 1 -1.057 6.026 -7.578 1.00 0.00 H +HETATM 555 X101 DOP E 1 0.640 7.204 -6.731 1.00 0.00 C +HETATM 556 X102 DOP E 1 0.379 6.824 -5.715 1.00 0.00 H +HETATM 557 X103 DOP E 1 1.688 7.073 -7.016 1.00 0.00 H +HETATM 558 X104 DOP E 1 0.181 8.695 -6.909 1.00 0.00 C +HETATM 559 X105 DOP E 1 0.730 8.960 -7.765 1.00 0.00 H +HETATM 560 X106 DOP E 1 -0.858 8.867 -7.251 1.00 0.00 H +HETATM 561 X107 DOP E 1 0.561 9.729 -5.854 1.00 0.00 C +HETATM 562 X108 DOP E 1 0.538 10.777 -6.206 1.00 0.00 H +HETATM 563 X109 DOP E 1 -0.239 9.690 -5.085 1.00 0.00 H +HETATM 564 X110 DOP E 1 1.820 9.469 -4.969 1.00 0.00 C +HETATM 565 X111 DOP E 1 1.598 9.940 -4.003 1.00 0.00 H +HETATM 566 X112 DOP E 1 1.872 8.372 -4.796 1.00 0.00 H +HETATM 567 X113 DOP E 1 3.068 10.070 -5.395 1.00 0.00 C +HETATM 568 X114 DOP E 1 2.932 11.148 -5.472 1.00 0.00 H +HETATM 569 X115 DOP E 1 3.746 9.891 -4.517 1.00 0.00 H +HETATM 570 X116 DOP E 1 3.667 9.465 -6.680 1.00 0.00 C +HETATM 571 X117 DOP E 1 2.909 9.445 -7.503 1.00 0.00 H +HETATM 572 X118 DOP E 1 4.046 8.461 -6.552 1.00 0.00 H +HETATM 573 X119 DOP E 1 4.570 10.065 -7.034 1.00 0.00 H +TER 574 DOP E 1 +HETATM 575 X000 DOP F 1 2.802 -6.926 2.179 1.00 0.00 C +HETATM 576 X001 DOP F 1 1.770 -7.130 2.091 1.00 0.00 H +HETATM 577 X002 DOP F 1 2.884 -5.949 1.733 1.00 0.00 H +HETATM 578 X003 DOP F 1 3.290 -7.098 3.609 1.00 0.00 C +HETATM 579 X004 DOP F 1 2.547 -6.657 4.207 1.00 0.00 H +HETATM 580 X005 DOP F 1 3.378 -8.205 3.835 1.00 0.00 H +HETATM 581 X006 DOP F 1 4.585 -6.390 4.069 1.00 0.00 C +HETATM 582 X007 DOP F 1 4.545 -5.350 3.669 1.00 0.00 H +HETATM 583 X008 DOP F 1 4.677 -6.364 5.136 1.00 0.00 H +HETATM 584 X009 DOP F 1 5.781 -6.984 3.439 1.00 0.00 C +HETATM 585 X010 DOP F 1 5.763 -8.068 3.701 1.00 0.00 H +HETATM 586 X011 DOP F 1 5.680 -6.923 2.363 1.00 0.00 H +HETATM 587 X012 DOP F 1 7.169 -6.437 3.841 1.00 0.00 C +HETATM 588 X013 DOP F 1 7.375 -6.753 4.892 1.00 0.00 H +HETATM 589 X014 DOP F 1 7.922 -6.951 3.213 1.00 0.00 H +HETATM 590 X015 DOP F 1 7.321 -4.871 3.794 1.00 0.00 C +HETATM 591 X016 DOP F 1 7.155 -4.625 2.699 1.00 0.00 H +HETATM 592 X017 DOP F 1 6.479 -4.480 4.245 1.00 0.00 H +HETATM 593 X018 DOP F 1 8.624 -4.445 4.361 1.00 0.00 C +HETATM 594 X019 DOP F 1 8.812 -4.546 5.437 1.00 0.00 H +HETATM 595 X020 DOP F 1 9.457 -5.075 3.885 1.00 0.00 H +HETATM 596 X021 DOP F 1 8.687 -2.929 3.978 1.00 0.00 C +HETATM 597 X022 DOP F 1 8.774 -2.829 2.931 1.00 0.00 H +HETATM 598 X023 DOP F 1 8.614 -1.904 4.801 1.00 0.00 C +HETATM 599 X024 DOP F 1 8.840 -0.939 4.317 1.00 0.00 H +HETATM 600 X025 DOP F 1 8.322 -1.927 6.254 1.00 0.00 C +HETATM 601 X026 DOP F 1 8.352 -2.916 6.735 1.00 0.00 H +HETATM 602 X027 DOP F 1 9.043 -1.358 6.837 1.00 0.00 H +HETATM 603 X028 DOP F 1 6.896 -1.410 6.450 1.00 0.00 C +HETATM 604 X029 DOP F 1 6.615 -0.682 5.714 1.00 0.00 H +HETATM 605 X030 DOP F 1 6.257 -2.333 6.474 1.00 0.00 H +HETATM 606 X031 DOP F 1 6.636 -0.650 7.839 1.00 0.00 C +HETATM 607 X032 DOP F 1 7.062 -1.284 8.590 1.00 0.00 H +HETATM 608 X033 DOP F 1 7.293 0.274 7.818 1.00 0.00 H +HETATM 609 X034 DOP F 1 5.178 -0.317 8.091 1.00 0.00 C +HETATM 610 X035 DOP F 1 4.752 0.231 7.305 1.00 0.00 H +HETATM 611 X036 DOP F 1 4.625 -1.219 8.154 1.00 0.00 H +HETATM 612 X037 DOP F 1 4.791 0.357 9.420 1.00 0.00 C +HETATM 613 X038 DOP F 1 3.684 0.211 9.578 1.00 0.00 H +HETATM 614 X039 DOP F 1 5.259 -0.246 10.239 1.00 0.00 H +HETATM 615 X040 DOP F 1 5.141 1.818 9.581 1.00 0.00 C +HETATM 616 X041 DOP F 1 4.497 2.084 10.394 1.00 0.00 H +HETATM 617 X042 DOP F 1 6.199 1.956 9.873 1.00 0.00 H +HETATM 618 X043 DOP F 1 4.752 2.770 8.484 1.00 0.00 C +HETATM 619 X044 DOP F 1 3.830 2.333 8.031 1.00 0.00 H +HETATM 620 X045 DOP F 1 4.307 3.732 8.732 1.00 0.00 H +HETATM 621 X046 DOP F 1 5.772 2.913 7.375 1.00 0.00 C +HETATM 622 X047 DOP F 1 6.256 1.998 7.117 1.00 0.00 H +HETATM 623 X048 DOP F 1 6.561 3.657 7.625 1.00 0.00 H +HETATM 624 X049 DOP F 1 5.260 3.334 6.501 1.00 0.00 H +HETATM 625 X050 DOP F 1 3.607 -7.757 1.157 1.00 0.00 C +HETATM 626 X051 DOP F 1 3.692 -8.991 1.249 1.00 0.00 O +HETATM 627 X052 DOP F 1 4.064 -7.002 0.159 1.00 0.00 O +HETATM 628 X053 DOP F 1 4.781 -7.662 -0.991 1.00 0.00 C +HETATM 629 X054 DOP F 1 4.009 -7.992 -1.703 1.00 0.00 H +HETATM 630 X055 DOP F 1 5.313 -8.500 -0.562 1.00 0.00 H +HETATM 631 X056 DOP F 1 5.664 -6.508 -1.556 1.00 0.00 C +HETATM 632 X057 DOP F 1 5.198 -5.543 -1.467 1.00 0.00 H +HETATM 633 X058 DOP F 1 6.101 -6.676 -3.038 1.00 0.00 C +HETATM 634 X059 DOP F 1 5.241 -6.898 -3.687 1.00 0.00 H +HETATM 635 X060 DOP F 1 6.988 -7.402 -3.211 1.00 0.00 H +HETATM 636 X061 DOP F 1 6.583 -5.408 -3.371 1.00 0.00 O +HETATM 637 X062 DOP F 1 7.780 -5.110 -4.375 1.00 0.00 P +HETATM 638 X063 DOP F 1 7.798 -3.527 -4.516 1.00 0.00 O +HETATM 639 X064 DOP F 1 7.013 -2.932 -5.560 1.00 0.00 C +HETATM 640 X065 DOP F 1 7.241 -3.268 -6.553 1.00 0.00 H +HETATM 641 X066 DOP F 1 7.298 -1.871 -5.541 1.00 0.00 H +HETATM 642 X067 DOP F 1 5.528 -3.006 -5.148 1.00 0.00 C +HETATM 643 X068 DOP F 1 5.195 -1.969 -5.161 1.00 0.00 H +HETATM 644 X069 DOP F 1 5.461 -3.487 -4.169 1.00 0.00 H +HETATM 645 X070 DOP F 1 4.596 -3.692 -6.131 1.00 0.00 N +HETATM 646 X071 DOP F 1 4.574 -5.189 -5.961 1.00 0.00 C +HETATM 647 X072 DOP F 1 3.785 -5.647 -6.551 1.00 0.00 H +HETATM 648 X073 DOP F 1 4.494 -5.463 -4.912 1.00 0.00 H +HETATM 649 X074 DOP F 1 5.540 -5.600 -6.274 1.00 0.00 H +HETATM 650 X075 DOP F 1 3.233 -3.207 -5.915 1.00 0.00 C +HETATM 651 X076 DOP F 1 2.939 -3.460 -4.942 1.00 0.00 H +HETATM 652 X077 DOP F 1 3.271 -2.165 -5.972 1.00 0.00 H +HETATM 653 X078 DOP F 1 2.641 -3.591 -6.677 1.00 0.00 H +HETATM 654 X079 DOP F 1 4.946 -3.307 -7.461 1.00 0.00 C +HETATM 655 X080 DOP F 1 5.900 -3.784 -7.567 1.00 0.00 H +HETATM 656 X081 DOP F 1 5.083 -2.227 -7.527 1.00 0.00 H +HETATM 657 X082 DOP F 1 4.272 -3.668 -8.202 1.00 0.00 H +HETATM 658 X083 DOP F 1 7.426 -5.790 -5.642 1.00 0.00 O +HETATM 659 X084 DOP F 1 9.039 -5.403 -3.692 1.00 0.00 O +HETATM 660 X085 DOP F 1 6.881 -6.557 -0.807 1.00 0.00 O +HETATM 661 X086 DOP F 1 7.687 -5.529 -0.560 1.00 0.00 C +HETATM 662 X087 DOP F 1 7.379 -4.395 -0.619 1.00 0.00 O +HETATM 663 X088 DOP F 1 9.019 -6.033 -0.081 1.00 0.00 C +HETATM 664 X089 DOP F 1 9.113 -7.022 -0.593 1.00 0.00 H +HETATM 665 X090 DOP F 1 8.880 -6.258 0.956 1.00 0.00 H +HETATM 666 X091 DOP F 1 10.262 -5.128 -0.304 1.00 0.00 C +HETATM 667 X092 DOP F 1 10.135 -4.681 -1.275 1.00 0.00 H +HETATM 668 X093 DOP F 1 11.220 -5.680 -0.285 1.00 0.00 H +HETATM 669 X094 DOP F 1 10.351 -3.981 0.617 1.00 0.00 C +HETATM 670 X095 DOP F 1 9.375 -3.636 0.769 1.00 0.00 H +HETATM 671 X096 DOP F 1 10.621 -4.398 1.633 1.00 0.00 H +HETATM 672 X097 DOP F 1 11.204 -2.828 0.024 1.00 0.00 C +HETATM 673 X098 DOP F 1 12.241 -3.205 0.005 1.00 0.00 H +HETATM 674 X099 DOP F 1 11.263 -2.100 0.826 1.00 0.00 H +HETATM 675 X100 DOP F 1 10.836 -2.212 -1.284 1.00 0.00 C +HETATM 676 X101 DOP F 1 11.707 -1.603 -1.450 1.00 0.00 H +HETATM 677 X102 DOP F 1 10.735 -2.962 -2.083 1.00 0.00 H +HETATM 678 X103 DOP F 1 9.573 -1.354 -1.195 1.00 0.00 C +HETATM 679 X104 DOP F 1 8.877 -2.001 -1.643 1.00 0.00 H +HETATM 680 X105 DOP F 1 9.272 -1.191 -0.171 1.00 0.00 H +HETATM 681 X106 DOP F 1 9.758 -0.112 -2.039 1.00 0.00 C +HETATM 682 X107 DOP F 1 10.570 -0.290 -2.730 1.00 0.00 H +HETATM 683 X108 DOP F 1 8.891 0.178 -2.697 1.00 0.00 H +HETATM 684 X109 DOP F 1 10.133 1.089 -1.210 1.00 0.00 C +HETATM 685 X110 DOP F 1 10.620 0.830 -0.230 1.00 0.00 H +HETATM 686 X111 DOP F 1 9.948 2.350 -1.556 1.00 0.00 C +HETATM 687 X112 DOP F 1 10.185 3.080 -0.887 1.00 0.00 H +HETATM 688 X113 DOP F 1 9.223 2.829 -2.827 1.00 0.00 C +HETATM 689 X114 DOP F 1 9.849 2.382 -3.588 1.00 0.00 H +HETATM 690 X115 DOP F 1 8.208 2.482 -2.999 1.00 0.00 H +HETATM 691 X116 DOP F 1 9.185 4.306 -2.977 1.00 0.00 C +HETATM 692 X117 DOP F 1 8.441 4.763 -2.331 1.00 0.00 H +HETATM 693 X118 DOP F 1 10.129 4.658 -2.591 1.00 0.00 H +HETATM 694 X119 DOP F 1 8.791 4.826 -4.427 1.00 0.00 C +HETATM 695 X120 DOP F 1 9.075 5.890 -4.572 1.00 0.00 H +HETATM 696 X121 DOP F 1 9.536 4.499 -5.131 1.00 0.00 H +HETATM 697 X122 DOP F 1 7.370 4.473 -4.767 1.00 0.00 C +HETATM 698 X123 DOP F 1 7.110 3.537 -4.373 1.00 0.00 H +HETATM 699 X124 DOP F 1 6.676 5.225 -4.330 1.00 0.00 H +HETATM 700 X125 DOP F 1 7.164 4.553 -6.262 1.00 0.00 C +HETATM 701 X126 DOP F 1 6.191 4.522 -6.533 1.00 0.00 H +HETATM 702 X127 DOP F 1 7.486 5.485 -6.638 1.00 0.00 H +HETATM 703 X128 DOP F 1 7.791 3.512 -7.037 1.00 0.00 C +HETATM 704 X129 DOP F 1 7.836 3.786 -8.085 1.00 0.00 H +HETATM 705 X130 DOP F 1 8.871 3.332 -6.899 1.00 0.00 H +HETATM 706 X131 DOP F 1 7.125 2.167 -6.781 1.00 0.00 C +HETATM 707 X132 DOP F 1 6.202 2.273 -6.259 1.00 0.00 H +HETATM 708 X133 DOP F 1 6.772 1.780 -7.665 1.00 0.00 H +HETATM 709 X134 DOP F 1 8.017 1.174 -6.081 1.00 0.00 C +HETATM 710 X135 DOP F 1 8.451 1.440 -5.109 1.00 0.00 H +HETATM 711 X136 DOP F 1 8.829 0.713 -6.751 1.00 0.00 H +HETATM 712 X137 DOP F 1 7.370 0.392 -5.819 1.00 0.00 H +TER 713 DOP F 1 +ENDMDL +MODEL 4 +HETATM 1 X000 DMP A 1 -6.045 6.651 5.224 1.00 0.00 H +HETATM 2 X001 DMP A 1 -5.097 6.295 4.943 1.00 0.00 C +HETATM 3 X002 DMP A 1 -4.442 7.231 4.875 1.00 0.00 H +HETATM 4 X003 DMP A 1 -4.634 5.678 5.656 1.00 0.00 H +HETATM 5 X004 DMP A 1 -5.261 5.515 3.566 1.00 0.00 C +HETATM 6 X005 DMP A 1 -4.292 5.262 3.076 1.00 0.00 H +HETATM 7 X006 DMP A 1 -5.710 6.100 2.738 1.00 0.00 H +HETATM 8 X007 DMP A 1 -6.132 4.245 3.661 1.00 0.00 C +HETATM 9 X008 DMP A 1 -7.228 4.425 3.718 1.00 0.00 H +HETATM 10 X009 DMP A 1 -5.945 3.779 4.638 1.00 0.00 H +HETATM 11 X010 DMP A 1 -5.838 3.233 2.493 1.00 0.00 C +HETATM 12 X011 DMP A 1 -4.759 3.100 2.300 1.00 0.00 H +HETATM 13 X012 DMP A 1 -6.171 3.693 1.568 1.00 0.00 H +HETATM 14 X013 DMP A 1 -6.460 1.782 2.640 1.00 0.00 C +HETATM 15 X014 DMP A 1 -6.328 1.551 3.748 1.00 0.00 H +HETATM 16 X015 DMP A 1 -5.843 1.116 1.985 1.00 0.00 H +HETATM 17 X016 DMP A 1 -7.873 1.623 2.146 1.00 0.00 C +HETATM 18 X017 DMP A 1 -8.160 2.547 1.651 1.00 0.00 H +HETATM 19 X018 DMP A 1 -8.519 1.597 3.020 1.00 0.00 H +HETATM 20 X019 DMP A 1 -8.186 0.408 1.283 1.00 0.00 C +HETATM 21 X020 DMP A 1 -9.158 0.617 0.912 1.00 0.00 H +HETATM 22 X021 DMP A 1 -8.263 -0.431 1.955 1.00 0.00 H +HETATM 23 X022 DMP A 1 -7.307 0.156 0.202 1.00 0.00 C +HETATM 24 X023 DMP A 1 -7.683 -0.678 -0.406 1.00 0.00 H +HETATM 25 X024 DMP A 1 -6.334 -0.216 0.316 1.00 0.00 H +HETATM 26 X025 DMP A 1 -7.170 1.304 -0.780 1.00 0.00 C +HETATM 27 X026 DMP A 1 -6.840 2.235 -0.330 1.00 0.00 H +HETATM 28 X027 DMP A 1 -8.109 1.521 -1.207 1.00 0.00 H +HETATM 29 X028 DMP A 1 -6.274 1.017 -2.012 1.00 0.00 C +HETATM 30 X029 DMP A 1 -6.719 0.225 -2.521 1.00 0.00 H +HETATM 31 X030 DMP A 1 -5.326 0.691 -1.598 1.00 0.00 H +HETATM 32 X031 DMP A 1 -6.012 2.176 -2.961 1.00 0.00 C +HETATM 33 X032 DMP A 1 -4.992 2.114 -3.324 1.00 0.00 H +HETATM 34 X033 DMP A 1 -5.903 3.040 -2.367 1.00 0.00 H +HETATM 35 X034 DMP A 1 -7.081 2.322 -4.042 1.00 0.00 C +HETATM 36 X035 DMP A 1 -8.049 2.176 -3.599 1.00 0.00 H +HETATM 37 X036 DMP A 1 -6.959 1.756 -4.947 1.00 0.00 H +HETATM 38 X037 DMP A 1 -7.129 3.758 -4.671 1.00 0.00 C +HETATM 39 X038 DMP A 1 -7.789 3.811 -5.597 1.00 0.00 H +HETATM 40 X039 DMP A 1 -6.115 3.944 -5.110 1.00 0.00 H +HETATM 41 X040 DMP A 1 -7.466 4.874 -3.751 1.00 0.00 C +HETATM 42 X041 DMP A 1 -7.478 6.094 -4.027 1.00 0.00 O +HETATM 43 X042 DMP A 1 -8.035 4.390 -2.660 1.00 0.00 O +HETATM 44 X043 DMP A 1 -8.895 5.227 -1.821 1.00 0.00 C +HETATM 45 X044 DMP A 1 -9.696 5.732 -2.388 1.00 0.00 H +HETATM 46 X045 DMP A 1 -8.216 6.009 -1.368 1.00 0.00 H +HETATM 47 X046 DMP A 1 -9.375 4.257 -0.725 1.00 0.00 C +HETATM 48 X047 DMP A 1 -8.635 3.499 -0.303 1.00 0.00 H +HETATM 49 X048 DMP A 1 -10.503 3.417 -1.259 1.00 0.00 C +HETATM 50 X049 DMP A 1 -10.154 3.089 -2.259 1.00 0.00 H +HETATM 51 X050 DMP A 1 -11.424 3.940 -1.320 1.00 0.00 H +HETATM 52 X051 DMP A 1 -10.625 2.238 -0.447 1.00 0.00 O +HETATM 53 X052 DMP A 1 -11.178 0.864 -1.039 1.00 0.00 P +HETATM 54 X053 DMP A 1 -9.975 0.359 -1.872 1.00 0.00 O +HETATM 55 X054 DMP A 1 -10.219 -0.766 -2.649 1.00 0.00 C +HETATM 56 X055 DMP A 1 -10.938 -0.595 -3.459 1.00 0.00 H +HETATM 57 X056 DMP A 1 -10.544 -1.598 -2.073 1.00 0.00 H +HETATM 58 X057 DMP A 1 -8.841 -1.072 -3.274 1.00 0.00 C +HETATM 59 X058 DMP A 1 -8.190 -1.075 -2.499 1.00 0.00 H +HETATM 60 X059 DMP A 1 -8.523 -0.337 -4.009 1.00 0.00 H +HETATM 61 X060 DMP A 1 -8.819 -2.498 -3.851 1.00 0.00 N +HETATM 62 X061 DMP A 1 -7.512 -2.735 -4.534 1.00 0.00 C +HETATM 63 X062 DMP A 1 -6.754 -2.425 -3.854 1.00 0.00 H +HETATM 64 X063 DMP A 1 -7.368 -2.092 -5.396 1.00 0.00 H +HETATM 65 X064 DMP A 1 -7.447 -3.810 -4.823 1.00 0.00 H +HETATM 66 X065 DMP A 1 -8.871 -3.538 -2.784 1.00 0.00 C +HETATM 67 X066 DMP A 1 -9.031 -4.449 -3.373 1.00 0.00 H +HETATM 68 X067 DMP A 1 -9.815 -3.297 -2.318 1.00 0.00 H +HETATM 69 X068 DMP A 1 -7.956 -3.615 -2.200 1.00 0.00 H +HETATM 70 X069 DMP A 1 -9.783 -2.627 -4.902 1.00 0.00 C +HETATM 71 X070 DMP A 1 -9.696 -3.592 -5.415 1.00 0.00 H +HETATM 72 X071 DMP A 1 -9.537 -1.822 -5.692 1.00 0.00 H +HETATM 73 X072 DMP A 1 -10.728 -2.484 -4.438 1.00 0.00 H +HETATM 74 X073 DMP A 1 -12.273 1.333 -1.925 1.00 0.00 O +HETATM 75 X074 DMP A 1 -11.515 -0.148 -0.034 1.00 0.00 O +HETATM 76 X075 DMP A 1 -9.942 4.982 0.372 1.00 0.00 O +HETATM 77 X076 DMP A 1 -9.087 5.596 1.134 1.00 0.00 C +HETATM 78 X077 DMP A 1 -7.902 5.383 1.247 1.00 0.00 O +HETATM 79 X078 DMP A 1 -2.434 -1.636 8.284 1.00 0.00 H +HETATM 80 X079 DMP A 1 -2.907 -0.777 8.878 1.00 0.00 C +HETATM 81 X080 DMP A 1 -2.501 -0.825 9.909 1.00 0.00 H +HETATM 82 X081 DMP A 1 -2.765 0.181 8.333 1.00 0.00 H +HETATM 83 X082 DMP A 1 -4.401 -1.070 9.125 1.00 0.00 C +HETATM 84 X083 DMP A 1 -4.570 -0.354 9.959 1.00 0.00 H +HETATM 85 X084 DMP A 1 -4.500 -2.079 9.444 1.00 0.00 H +HETATM 86 X085 DMP A 1 -5.394 -0.840 8.049 1.00 0.00 C +HETATM 87 X086 DMP A 1 -6.475 -1.044 8.354 1.00 0.00 H +HETATM 88 X087 DMP A 1 -5.240 -1.611 7.330 1.00 0.00 H +HETATM 89 X088 DMP A 1 -5.390 0.613 7.416 1.00 0.00 C +HETATM 90 X089 DMP A 1 -4.495 1.130 7.149 1.00 0.00 H +HETATM 91 X090 DMP A 1 -5.755 1.235 8.245 1.00 0.00 H +HETATM 92 X091 DMP A 1 -6.163 0.701 6.143 1.00 0.00 C +HETATM 93 X092 DMP A 1 -5.670 0.262 5.299 1.00 0.00 H +HETATM 94 X093 DMP A 1 -6.148 1.790 5.878 1.00 0.00 H +HETATM 95 X094 DMP A 1 -7.606 0.211 6.201 1.00 0.00 C +HETATM 96 X095 DMP A 1 -7.722 -0.841 6.412 1.00 0.00 H +HETATM 97 X096 DMP A 1 -8.044 0.296 5.236 1.00 0.00 H +HETATM 98 X097 DMP A 1 -8.486 0.969 7.172 1.00 0.00 C +HETATM 99 X098 DMP A 1 -8.138 0.793 8.158 1.00 0.00 H +HETATM 100 X099 DMP A 1 -9.498 0.613 7.167 1.00 0.00 H +HETATM 101 X100 DMP A 1 -8.584 2.465 6.894 1.00 0.00 C +HETATM 102 X101 DMP A 1 -7.628 2.976 6.938 1.00 0.00 H +HETATM 103 X102 DMP A 1 -9.239 2.908 7.639 1.00 0.00 H +HETATM 104 X103 DMP A 1 -9.058 2.765 5.540 1.00 0.00 C +HETATM 105 X104 DMP A 1 -9.847 2.131 5.155 1.00 0.00 H +HETATM 106 X105 DMP A 1 -8.182 2.591 4.860 1.00 0.00 H +HETATM 107 X106 DMP A 1 -9.377 4.227 5.282 1.00 0.00 C +HETATM 108 X107 DMP A 1 -8.532 4.813 5.661 1.00 0.00 H +HETATM 109 X108 DMP A 1 -10.176 4.579 5.907 1.00 0.00 H +HETATM 110 X109 DMP A 1 -9.838 4.561 3.894 1.00 0.00 C +HETATM 111 X110 DMP A 1 -10.850 4.265 3.720 1.00 0.00 H +HETATM 112 X111 DMP A 1 -9.275 4.081 3.126 1.00 0.00 H +HETATM 113 X112 DMP A 1 -9.513 5.990 3.605 1.00 0.00 C +HETATM 114 X113 DMP A 1 -8.456 6.112 3.788 1.00 0.00 H +HETATM 115 X114 DMP A 1 -10.099 6.700 4.265 1.00 0.00 H +HETATM 116 X115 DMP A 1 -9.826 6.415 2.170 1.00 0.00 C +HETATM 117 X116 DMP A 1 -10.835 6.206 2.074 1.00 0.00 H +HETATM 118 X117 DMP A 1 -9.680 7.477 1.894 1.00 0.00 H +TER 119 DMP A 1 +HETATM 120 X000 DMP B 1 -3.552 9.442 0.489 1.00 0.00 H +HETATM 121 X001 DMP B 1 -3.186 8.399 0.427 1.00 0.00 C +HETATM 122 X002 DMP B 1 -2.299 8.576 -0.174 1.00 0.00 H +HETATM 123 X003 DMP B 1 -2.830 8.095 1.393 1.00 0.00 H +HETATM 124 X004 DMP B 1 -4.187 7.469 -0.215 1.00 0.00 C +HETATM 125 X005 DMP B 1 -4.520 7.824 -1.192 1.00 0.00 H +HETATM 126 X006 DMP B 1 -5.070 7.547 0.463 1.00 0.00 H +HETATM 127 X007 DMP B 1 -3.605 6.157 -0.202 1.00 0.00 C +HETATM 128 X008 DMP B 1 -3.508 6.015 0.875 1.00 0.00 H +HETATM 129 X009 DMP B 1 -2.629 5.952 -0.633 1.00 0.00 H +HETATM 130 X010 DMP B 1 -4.488 5.016 -0.666 1.00 0.00 C +HETATM 131 X011 DMP B 1 -4.751 5.053 -1.771 1.00 0.00 H +HETATM 132 X012 DMP B 1 -5.508 5.152 -0.266 1.00 0.00 H +HETATM 133 X013 DMP B 1 -4.014 3.709 -0.204 1.00 0.00 C +HETATM 134 X014 DMP B 1 -4.785 3.003 -0.093 1.00 0.00 H +HETATM 135 X015 DMP B 1 -3.566 3.752 0.783 1.00 0.00 H +HETATM 136 X016 DMP B 1 -2.906 3.047 -0.966 1.00 0.00 C +HETATM 137 X017 DMP B 1 -2.309 3.910 -1.269 1.00 0.00 H +HETATM 138 X018 DMP B 1 -3.407 2.587 -1.822 1.00 0.00 H +HETATM 139 X019 DMP B 1 -2.111 2.029 -0.211 1.00 0.00 C +HETATM 140 X020 DMP B 1 -1.263 1.822 -0.773 1.00 0.00 H +HETATM 141 X021 DMP B 1 -1.713 2.357 0.798 1.00 0.00 H +HETATM 142 X022 DMP B 1 -2.725 0.708 -0.070 1.00 0.00 C +HETATM 143 X023 DMP B 1 -3.199 0.557 -1.051 1.00 0.00 H +HETATM 144 X024 DMP B 1 -3.493 0.713 0.689 1.00 0.00 H +HETATM 145 X025 DMP B 1 -1.721 -0.405 0.190 1.00 0.00 C +HETATM 146 X026 DMP B 1 -1.176 -0.303 1.136 1.00 0.00 H +HETATM 147 X027 DMP B 1 -0.990 -0.451 -0.595 1.00 0.00 H +HETATM 148 X028 DMP B 1 -2.196 -1.844 0.329 1.00 0.00 C +HETATM 149 X029 DMP B 1 -2.747 -1.905 1.217 1.00 0.00 H +HETATM 150 X030 DMP B 1 -1.342 -2.453 0.512 1.00 0.00 H +HETATM 151 X031 DMP B 1 -2.994 -2.445 -0.805 1.00 0.00 C +HETATM 152 X032 DMP B 1 -2.710 -3.510 -0.887 1.00 0.00 H +HETATM 153 X033 DMP B 1 -2.668 -1.952 -1.754 1.00 0.00 H +HETATM 154 X034 DMP B 1 -4.504 -2.300 -0.594 1.00 0.00 C +HETATM 155 X035 DMP B 1 -4.663 -1.206 -0.565 1.00 0.00 H +HETATM 156 X036 DMP B 1 -4.795 -2.695 0.358 1.00 0.00 H +HETATM 157 X037 DMP B 1 -5.351 -2.891 -1.666 1.00 0.00 C +HETATM 158 X038 DMP B 1 -6.336 -2.449 -1.732 1.00 0.00 H +HETATM 159 X039 DMP B 1 -4.967 -2.648 -2.658 1.00 0.00 H +HETATM 160 X040 DMP B 1 -5.450 -4.410 -1.522 1.00 0.00 C +HETATM 161 X041 DMP B 1 -5.642 -5.058 -2.539 1.00 0.00 O +HETATM 162 X042 DMP B 1 -5.450 -4.849 -0.304 1.00 0.00 O +HETATM 163 X043 DMP B 1 -5.623 -6.247 -0.051 1.00 0.00 C +HETATM 164 X044 DMP B 1 -5.105 -6.599 0.842 1.00 0.00 H +HETATM 165 X045 DMP B 1 -5.293 -6.920 -0.876 1.00 0.00 H +HETATM 166 X046 DMP B 1 -7.069 -6.604 0.264 1.00 0.00 C +HETATM 167 X047 DMP B 1 -7.119 -7.485 0.921 1.00 0.00 H +HETATM 168 X048 DMP B 1 -7.883 -6.868 -1.029 1.00 0.00 C +HETATM 169 X049 DMP B 1 -7.295 -6.552 -1.900 1.00 0.00 H +HETATM 170 X050 DMP B 1 -8.807 -6.318 -1.070 1.00 0.00 H +HETATM 171 X051 DMP B 1 -8.185 -8.169 -1.121 1.00 0.00 O +HETATM 172 X052 DMP B 1 -7.117 -9.361 -1.570 1.00 0.00 P +HETATM 173 X053 DMP B 1 -6.802 -8.738 -3.010 1.00 0.00 O +HETATM 174 X054 DMP B 1 -5.491 -8.720 -3.497 1.00 0.00 C +HETATM 175 X055 DMP B 1 -5.238 -9.617 -3.955 1.00 0.00 H +HETATM 176 X056 DMP B 1 -4.680 -8.554 -2.725 1.00 0.00 H +HETATM 177 X057 DMP B 1 -5.486 -7.525 -4.461 1.00 0.00 C +HETATM 178 X058 DMP B 1 -5.638 -7.894 -5.466 1.00 0.00 H +HETATM 179 X059 DMP B 1 -6.249 -6.831 -4.056 1.00 0.00 H +HETATM 180 X060 DMP B 1 -4.193 -6.759 -4.414 1.00 0.00 N +HETATM 181 X061 DMP B 1 -4.190 -5.790 -4.923 1.00 0.00 H +HETATM 182 X062 DMP B 1 -3.769 -6.535 -3.493 1.00 0.00 H +HETATM 183 X063 DMP B 1 -3.483 -7.283 -4.912 1.00 0.00 H +HETATM 184 X064 DMP B 1 -7.883 -10.603 -1.675 1.00 0.00 O +HETATM 185 X065 DMP B 1 -5.941 -9.301 -0.687 1.00 0.00 O +HETATM 186 X066 DMP B 1 -7.740 -5.447 0.891 1.00 0.00 O +HETATM 187 X067 DMP B 1 -7.130 -4.817 1.927 1.00 0.00 C +HETATM 188 X068 DMP B 1 -6.157 -5.281 2.523 1.00 0.00 O +HETATM 189 X069 DMP B 1 0.154 -7.126 5.033 1.00 0.00 H +HETATM 190 X070 DMP B 1 -0.457 -7.648 5.835 1.00 0.00 C +HETATM 191 X071 DMP B 1 -0.732 -8.659 5.490 1.00 0.00 H +HETATM 192 X072 DMP B 1 0.116 -7.730 6.799 1.00 0.00 H +HETATM 193 X073 DMP B 1 -1.789 -6.946 6.071 1.00 0.00 C +HETATM 194 X074 DMP B 1 -2.280 -7.486 6.823 1.00 0.00 H +HETATM 195 X075 DMP B 1 -2.401 -6.803 5.170 1.00 0.00 H +HETATM 196 X076 DMP B 1 -1.535 -5.540 6.641 1.00 0.00 C +HETATM 197 X077 DMP B 1 -1.186 -4.879 5.836 1.00 0.00 H +HETATM 198 X078 DMP B 1 -0.622 -5.596 7.237 1.00 0.00 H +HETATM 199 X079 DMP B 1 -2.630 -4.840 7.427 1.00 0.00 C +HETATM 200 X080 DMP B 1 -2.130 -4.044 7.863 1.00 0.00 H +HETATM 201 X081 DMP B 1 -3.041 -5.299 8.340 1.00 0.00 H +HETATM 202 X082 DMP B 1 -3.824 -4.369 6.539 1.00 0.00 C +HETATM 203 X083 DMP B 1 -4.490 -3.796 7.205 1.00 0.00 H +HETATM 204 X084 DMP B 1 -4.497 -5.206 6.278 1.00 0.00 H +HETATM 205 X085 DMP B 1 -3.677 -3.579 5.280 1.00 0.00 C +HETATM 206 X086 DMP B 1 -4.606 -3.518 4.764 1.00 0.00 H +HETATM 207 X087 DMP B 1 -3.047 -4.315 4.661 1.00 0.00 H +HETATM 208 X088 DMP B 1 -2.899 -2.273 5.293 1.00 0.00 C +HETATM 209 X089 DMP B 1 -1.981 -2.419 5.764 1.00 0.00 H +HETATM 210 X090 DMP B 1 -3.334 -1.557 5.927 1.00 0.00 H +HETATM 211 X091 DMP B 1 -2.756 -1.634 3.895 1.00 0.00 C +HETATM 212 X092 DMP B 1 -2.395 -2.404 3.171 1.00 0.00 H +HETATM 213 X093 DMP B 1 -1.962 -0.852 3.968 1.00 0.00 H +HETATM 214 X094 DMP B 1 -3.981 -0.949 3.320 1.00 0.00 C +HETATM 215 X095 DMP B 1 -3.464 -0.428 2.530 1.00 0.00 H +HETATM 216 X096 DMP B 1 -4.392 -0.097 3.926 1.00 0.00 H +HETATM 217 X097 DMP B 1 -5.110 -1.784 2.808 1.00 0.00 C +HETATM 218 X098 DMP B 1 -5.437 -1.447 1.882 1.00 0.00 H +HETATM 219 X099 DMP B 1 -4.775 -2.770 2.706 1.00 0.00 H +HETATM 220 X100 DMP B 1 -6.302 -1.769 3.758 1.00 0.00 C +HETATM 221 X101 DMP B 1 -6.807 -0.868 3.628 1.00 0.00 H +HETATM 222 X102 DMP B 1 -5.947 -1.645 4.838 1.00 0.00 H +HETATM 223 X103 DMP B 1 -7.292 -2.965 3.645 1.00 0.00 C +HETATM 224 X104 DMP B 1 -6.851 -3.790 4.118 1.00 0.00 H +HETATM 225 X105 DMP B 1 -8.097 -2.756 4.225 1.00 0.00 H +HETATM 226 X106 DMP B 1 -7.722 -3.460 2.265 1.00 0.00 C +HETATM 227 X107 DMP B 1 -8.821 -3.430 2.208 1.00 0.00 H +HETATM 228 X108 DMP B 1 -7.448 -2.740 1.469 1.00 0.00 H +TER 229 DMP B 1 +HETATM 230 X000 DMP C 1 2.364 4.891 -1.460 1.00 0.00 H +HETATM 231 X001 DMP C 1 2.036 4.066 -0.873 1.00 0.00 C +HETATM 232 X002 DMP C 1 2.828 3.321 -0.796 1.00 0.00 H +HETATM 233 X003 DMP C 1 1.899 4.484 0.134 1.00 0.00 H +HETATM 234 X004 DMP C 1 0.826 3.408 -1.441 1.00 0.00 C +HETATM 235 X005 DMP C 1 -0.146 3.858 -1.171 1.00 0.00 H +HETATM 236 X006 DMP C 1 0.763 2.555 -0.776 1.00 0.00 H +HETATM 237 X007 DMP C 1 0.845 2.960 -2.887 1.00 0.00 C +HETATM 238 X008 DMP C 1 1.805 2.449 -2.960 1.00 0.00 H +HETATM 239 X009 DMP C 1 0.735 3.776 -3.610 1.00 0.00 H +HETATM 240 X010 DMP C 1 -0.209 1.961 -3.341 1.00 0.00 C +HETATM 241 X011 DMP C 1 -1.119 2.174 -2.805 1.00 0.00 H +HETATM 242 X012 DMP C 1 -0.268 2.258 -4.421 1.00 0.00 H +HETATM 243 X013 DMP C 1 0.283 0.540 -3.269 1.00 0.00 C +HETATM 244 X014 DMP C 1 0.678 0.274 -2.251 1.00 0.00 H +HETATM 245 X015 DMP C 1 1.184 0.438 -3.869 1.00 0.00 H +HETATM 246 X016 DMP C 1 -0.682 -0.534 -3.537 1.00 0.00 C +HETATM 247 X017 DMP C 1 -1.247 -0.242 -4.427 1.00 0.00 H +HETATM 248 X018 DMP C 1 -1.441 -0.611 -2.746 1.00 0.00 H +HETATM 249 X019 DMP C 1 0.003 -1.876 -3.620 1.00 0.00 C +HETATM 250 X020 DMP C 1 -0.511 -2.495 -2.831 1.00 0.00 H +HETATM 251 X021 DMP C 1 1.091 -1.748 -3.391 1.00 0.00 H +HETATM 252 X022 DMP C 1 -0.133 -2.592 -4.905 1.00 0.00 C +HETATM 253 X023 DMP C 1 0.495 -3.467 -4.797 1.00 0.00 H +HETATM 254 X024 DMP C 1 -1.130 -2.997 -5.003 1.00 0.00 H +HETATM 255 X025 DMP C 1 0.156 -1.922 -6.188 1.00 0.00 C +HETATM 256 X026 DMP C 1 0.409 -2.764 -6.746 1.00 0.00 H +HETATM 257 X027 DMP C 1 0.985 -1.291 -6.136 1.00 0.00 H +HETATM 258 X028 DMP C 1 -0.982 -1.222 -6.895 1.00 0.00 C +HETATM 259 X029 DMP C 1 -0.947 -0.176 -6.632 1.00 0.00 H +HETATM 260 X030 DMP C 1 -1.934 -1.461 -6.519 1.00 0.00 H +HETATM 261 X031 DMP C 1 -1.003 -1.222 -8.443 1.00 0.00 C +HETATM 262 X032 DMP C 1 -0.920 -2.245 -8.812 1.00 0.00 H +HETATM 263 X033 DMP C 1 -1.919 -0.798 -8.745 1.00 0.00 H +HETATM 264 X034 DMP C 1 0.242 -0.633 -9.049 1.00 0.00 C +HETATM 265 X035 DMP C 1 0.049 -0.648 -10.109 1.00 0.00 H +HETATM 266 X036 DMP C 1 1.195 -1.279 -8.897 1.00 0.00 H +HETATM 267 X037 DMP C 1 0.435 0.883 -8.623 1.00 0.00 C +HETATM 268 X038 DMP C 1 0.703 0.897 -7.586 1.00 0.00 H +HETATM 269 X039 DMP C 1 1.267 1.349 -9.131 1.00 0.00 H +HETATM 270 X040 DMP C 1 -0.782 1.749 -8.774 1.00 0.00 C +HETATM 271 X041 DMP C 1 -1.096 2.056 -9.875 1.00 0.00 O +HETATM 272 X042 DMP C 1 -1.385 2.079 -7.612 1.00 0.00 O +HETATM 273 X043 DMP C 1 -2.629 2.905 -7.797 1.00 0.00 C +HETATM 274 X044 DMP C 1 -3.411 2.414 -8.411 1.00 0.00 H +HETATM 275 X045 DMP C 1 -2.374 3.846 -8.311 1.00 0.00 H +HETATM 276 X046 DMP C 1 -3.328 3.113 -6.460 1.00 0.00 C +HETATM 277 X047 DMP C 1 -4.338 3.497 -6.707 1.00 0.00 H +HETATM 278 X048 DMP C 1 -3.598 1.768 -5.767 1.00 0.00 C +HETATM 279 X049 DMP C 1 -2.859 1.025 -5.980 1.00 0.00 H +HETATM 280 X050 DMP C 1 -3.612 1.906 -4.731 1.00 0.00 H +HETATM 281 X051 DMP C 1 -4.762 1.294 -6.440 1.00 0.00 O +HETATM 282 X052 DMP C 1 -5.389 -0.242 -6.231 1.00 0.00 P +HETATM 283 X053 DMP C 1 -4.403 -1.201 -6.924 1.00 0.00 O +HETATM 284 X054 DMP C 1 -4.842 -2.526 -7.157 1.00 0.00 C +HETATM 285 X055 DMP C 1 -4.694 -2.567 -8.224 1.00 0.00 H +HETATM 286 X056 DMP C 1 -5.872 -2.572 -6.919 1.00 0.00 H +HETATM 287 X057 DMP C 1 -3.954 -3.546 -6.360 1.00 0.00 C +HETATM 288 X058 DMP C 1 -2.922 -3.605 -6.688 1.00 0.00 H +HETATM 289 X059 DMP C 1 -4.493 -4.849 -6.526 1.00 0.00 O +HETATM 290 X060 DMP C 1 -3.996 -5.429 -7.201 1.00 0.00 H +HETATM 291 X061 DMP C 1 -3.796 -3.263 -4.832 1.00 0.00 C +HETATM 292 X062 DMP C 1 -3.441 -2.252 -4.660 1.00 0.00 H +HETATM 293 X063 DMP C 1 -4.760 -3.378 -4.427 1.00 0.00 H +HETATM 294 X064 DMP C 1 -6.669 -0.291 -6.926 1.00 0.00 O +HETATM 295 X065 DMP C 1 -5.343 -0.584 -4.763 1.00 0.00 O +HETATM 296 X066 DMP C 1 -2.588 4.130 -5.663 1.00 0.00 O +HETATM 297 X067 DMP C 1 -3.018 4.570 -4.463 1.00 0.00 C +HETATM 298 X068 DMP C 1 -3.843 4.086 -3.796 1.00 0.00 O +HETATM 299 X069 DMP C 1 -2.997 -4.227 -4.189 1.00 0.00 O +HETATM 300 X070 DMP C 1 -3.009 -4.000 -3.187 1.00 0.00 H +HETATM 301 X071 DMP C 1 -2.631 1.656 5.647 1.00 0.00 H +HETATM 302 X072 DMP C 1 -2.649 2.053 4.520 1.00 0.00 C +HETATM 303 X073 DMP C 1 -2.192 1.390 3.781 1.00 0.00 H +HETATM 304 X074 DMP C 1 -3.695 1.928 4.299 1.00 0.00 H +HETATM 305 X075 DMP C 1 -2.192 3.542 4.446 1.00 0.00 C +HETATM 306 X076 DMP C 1 -1.366 3.629 5.177 1.00 0.00 H +HETATM 307 X077 DMP C 1 -3.055 4.136 4.729 1.00 0.00 H +HETATM 308 X078 DMP C 1 -1.638 4.023 3.050 1.00 0.00 C +HETATM 309 X079 DMP C 1 -0.765 3.486 2.758 1.00 0.00 H +HETATM 310 X080 DMP C 1 -2.442 3.830 2.344 1.00 0.00 H +HETATM 311 X081 DMP C 1 -1.429 5.534 2.952 1.00 0.00 C +HETATM 312 X082 DMP C 1 -2.365 6.112 2.836 1.00 0.00 H +HETATM 313 X083 DMP C 1 -1.156 5.846 3.961 1.00 0.00 H +HETATM 314 X084 DMP C 1 -0.327 5.967 1.939 1.00 0.00 C +HETATM 315 X085 DMP C 1 -0.608 5.818 0.906 1.00 0.00 H +HETATM 316 X086 DMP C 1 0.478 5.257 2.019 1.00 0.00 H +HETATM 317 X087 DMP C 1 0.226 7.384 2.246 1.00 0.00 C +HETATM 318 X088 DMP C 1 0.499 7.411 3.281 1.00 0.00 H +HETATM 319 X089 DMP C 1 -0.514 8.112 2.014 1.00 0.00 H +HETATM 320 X090 DMP C 1 1.567 7.701 1.519 1.00 0.00 C +HETATM 321 X091 DMP C 1 2.172 6.809 1.425 1.00 0.00 H +HETATM 322 X092 DMP C 1 2.215 8.393 1.959 1.00 0.00 H +HETATM 323 X093 DMP C 1 1.315 8.105 -0.023 1.00 0.00 C +HETATM 324 X094 DMP C 1 2.210 8.194 -0.635 1.00 0.00 H +HETATM 325 X095 DMP C 1 0.879 9.089 -0.042 1.00 0.00 H +HETATM 326 X096 DMP C 1 0.332 7.322 -0.841 1.00 0.00 C +HETATM 327 X097 DMP C 1 -0.638 7.527 -0.400 1.00 0.00 H +HETATM 328 X098 DMP C 1 0.459 6.211 -0.978 1.00 0.00 H +HETATM 329 X099 DMP C 1 0.177 7.857 -2.255 1.00 0.00 C +HETATM 330 X100 DMP C 1 1.052 7.612 -2.898 1.00 0.00 H +HETATM 331 X101 DMP C 1 0.251 8.956 -2.296 1.00 0.00 H +HETATM 332 X102 DMP C 1 -1.220 7.610 -2.918 1.00 0.00 C +HETATM 333 X103 DMP C 1 -1.344 8.203 -3.801 1.00 0.00 H +HETATM 334 X104 DMP C 1 -2.042 7.953 -2.341 1.00 0.00 H +HETATM 335 X105 DMP C 1 -1.349 6.109 -3.284 1.00 0.00 C +HETATM 336 X106 DMP C 1 -0.462 5.779 -3.903 1.00 0.00 H +HETATM 337 X107 DMP C 1 -1.434 5.416 -2.438 1.00 0.00 H +HETATM 338 X108 DMP C 1 -2.587 5.980 -4.157 1.00 0.00 C +HETATM 339 X109 DMP C 1 -3.473 6.400 -3.738 1.00 0.00 H +HETATM 340 X110 DMP C 1 -2.414 6.475 -5.153 1.00 0.00 H +TER 341 DMP C 1 +HETATM 342 X000 DMP D 1 3.504 2.246 3.245 1.00 0.00 H +HETATM 343 X001 DMP D 1 4.461 1.753 3.336 1.00 0.00 C +HETATM 344 X002 DMP D 1 4.725 1.555 2.279 1.00 0.00 H +HETATM 345 X003 DMP D 1 5.035 2.581 3.626 1.00 0.00 H +HETATM 346 X004 DMP D 1 4.617 0.708 4.402 1.00 0.00 C +HETATM 347 X005 DMP D 1 4.252 0.968 5.344 1.00 0.00 H +HETATM 348 X006 DMP D 1 5.737 0.711 4.625 1.00 0.00 H +HETATM 349 X007 DMP D 1 4.138 -0.654 3.977 1.00 0.00 C +HETATM 350 X008 DMP D 1 3.545 -0.669 3.034 1.00 0.00 H +HETATM 351 X009 DMP D 1 4.989 -1.222 3.644 1.00 0.00 H +HETATM 352 X010 DMP D 1 3.431 -1.495 5.048 1.00 0.00 C +HETATM 353 X011 DMP D 1 2.439 -1.141 5.319 1.00 0.00 H +HETATM 354 X012 DMP D 1 3.893 -1.409 6.042 1.00 0.00 H +HETATM 355 X013 DMP D 1 3.461 -3.001 4.708 1.00 0.00 C +HETATM 356 X014 DMP D 1 3.373 -3.727 5.525 1.00 0.00 H +HETATM 357 X015 DMP D 1 4.474 -3.129 4.386 1.00 0.00 H +HETATM 358 X016 DMP D 1 2.344 -3.447 3.779 1.00 0.00 C +HETATM 359 X017 DMP D 1 2.408 -4.497 3.534 1.00 0.00 H +HETATM 360 X018 DMP D 1 2.401 -2.860 2.835 1.00 0.00 H +HETATM 361 X019 DMP D 1 0.928 -3.309 4.332 1.00 0.00 C +HETATM 362 X020 DMP D 1 0.770 -2.192 4.418 1.00 0.00 H +HETATM 363 X021 DMP D 1 0.846 -3.757 5.270 1.00 0.00 H +HETATM 364 X022 DMP D 1 -0.195 -3.730 3.431 1.00 0.00 C +HETATM 365 X023 DMP D 1 -0.983 -3.716 4.190 1.00 0.00 H +HETATM 366 X024 DMP D 1 -0.368 -2.901 2.679 1.00 0.00 H +HETATM 367 X025 DMP D 1 -0.442 -5.117 2.828 1.00 0.00 C +HETATM 368 X026 DMP D 1 -0.489 -5.889 3.590 1.00 0.00 H +HETATM 369 X027 DMP D 1 0.426 -5.416 2.260 1.00 0.00 H +HETATM 370 X028 DMP D 1 -1.671 -5.146 1.923 1.00 0.00 C +HETATM 371 X029 DMP D 1 -2.470 -4.486 2.403 1.00 0.00 H +HETATM 372 X030 DMP D 1 -1.391 -4.718 0.993 1.00 0.00 H +HETATM 373 X031 DMP D 1 -2.293 -6.532 1.660 1.00 0.00 C +HETATM 374 X032 DMP D 1 -3.176 -6.367 1.070 1.00 0.00 H +HETATM 375 X033 DMP D 1 -2.720 -7.095 2.514 1.00 0.00 H +HETATM 376 X034 DMP D 1 -1.405 -7.462 0.822 1.00 0.00 C +HETATM 377 X035 DMP D 1 -0.339 -7.412 1.150 1.00 0.00 H +HETATM 378 X036 DMP D 1 -1.661 -8.436 1.219 1.00 0.00 H +HETATM 379 X037 DMP D 1 -1.603 -7.647 -0.680 1.00 0.00 C +HETATM 380 X038 DMP D 1 -0.930 -8.379 -1.107 1.00 0.00 H +HETATM 381 X039 DMP D 1 -2.622 -7.998 -0.801 1.00 0.00 H +HETATM 382 X040 DMP D 1 -1.613 -6.426 -1.538 1.00 0.00 C +HETATM 383 X041 DMP D 1 -2.590 -6.026 -2.141 1.00 0.00 O +HETATM 384 X042 DMP D 1 -0.439 -5.803 -1.793 1.00 0.00 O +HETATM 385 X043 DMP D 1 0.780 -6.253 -1.240 1.00 0.00 C +HETATM 386 X044 DMP D 1 1.063 -7.241 -1.647 1.00 0.00 H +HETATM 387 X045 DMP D 1 0.730 -6.234 -0.164 1.00 0.00 H +HETATM 388 X046 DMP D 1 1.886 -5.295 -1.678 1.00 0.00 C +HETATM 389 X047 DMP D 1 2.802 -5.401 -1.019 1.00 0.00 H +HETATM 390 X048 DMP D 1 2.474 -5.613 -3.072 1.00 0.00 C +HETATM 391 X049 DMP D 1 3.103 -6.495 -3.016 1.00 0.00 H +HETATM 392 X050 DMP D 1 3.027 -4.701 -3.392 1.00 0.00 H +HETATM 393 X051 DMP D 1 1.558 -6.091 -4.103 1.00 0.00 O +HETATM 394 X052 DMP D 1 1.323 -7.604 -4.419 1.00 0.00 P +HETATM 395 X053 DMP D 1 0.983 -7.676 -6.092 1.00 0.00 O +HETATM 396 X054 DMP D 1 0.417 -6.602 -6.857 1.00 0.00 C +HETATM 397 X055 DMP D 1 0.407 -6.969 -7.901 1.00 0.00 H +HETATM 398 X056 DMP D 1 1.190 -5.800 -6.826 1.00 0.00 H +HETATM 399 X057 DMP D 1 -0.907 -5.924 -6.492 1.00 0.00 C +HETATM 400 X058 DMP D 1 -1.012 -4.964 -6.910 1.00 0.00 H +HETATM 401 X059 DMP D 1 -0.985 -5.773 -5.053 1.00 0.00 N +HETATM 402 X060 DMP D 1 -1.791 -5.314 -4.668 1.00 0.00 H +HETATM 403 X061 DMP D 1 -0.952 -6.684 -4.534 1.00 0.00 H +HETATM 404 X062 DMP D 1 -0.099 -5.258 -4.749 1.00 0.00 H +HETATM 405 X063 DMP D 1 -2.017 -6.724 -7.083 1.00 0.00 C +HETATM 406 X064 DMP D 1 0.026 -7.912 -3.815 1.00 0.00 O +HETATM 407 X065 DMP D 1 2.499 -8.426 -4.022 1.00 0.00 O +HETATM 408 X066 DMP D 1 1.471 -3.902 -1.669 1.00 0.00 O +HETATM 409 X067 DMP D 1 1.535 -3.283 -0.487 1.00 0.00 C +HETATM 410 X068 DMP D 1 1.502 -3.918 0.537 1.00 0.00 O +HETATM 411 X069 DMP D 1 -2.513 -7.496 -6.293 1.00 0.00 O +HETATM 412 X070 DMP D 1 -2.727 -6.187 -7.985 1.00 0.00 O +HETATM 413 X071 DMP D 1 1.729 -4.209 6.845 1.00 0.00 H +HETATM 414 X072 DMP D 1 1.840 -3.594 7.730 1.00 0.00 C +HETATM 415 X073 DMP D 1 2.915 -3.337 7.720 1.00 0.00 H +HETATM 416 X074 DMP D 1 1.723 -4.138 8.671 1.00 0.00 H +HETATM 417 X075 DMP D 1 0.955 -2.317 7.654 1.00 0.00 C +HETATM 418 X076 DMP D 1 -0.117 -2.633 7.776 1.00 0.00 H +HETATM 419 X077 DMP D 1 1.111 -1.910 6.655 1.00 0.00 H +HETATM 420 X078 DMP D 1 1.291 -1.290 8.725 1.00 0.00 C +HETATM 421 X079 DMP D 1 2.299 -1.082 8.746 1.00 0.00 H +HETATM 422 X080 DMP D 1 0.958 -1.879 9.604 1.00 0.00 H +HETATM 423 X081 DMP D 1 0.393 -0.060 8.639 1.00 0.00 C +HETATM 424 X082 DMP D 1 -0.452 -0.231 8.065 1.00 0.00 H +HETATM 425 X083 DMP D 1 0.135 0.186 9.642 1.00 0.00 H +HETATM 426 X084 DMP D 1 1.114 1.207 8.100 1.00 0.00 C +HETATM 427 X085 DMP D 1 0.529 2.115 8.197 1.00 0.00 H +HETATM 428 X086 DMP D 1 1.913 1.366 8.772 1.00 0.00 H +HETATM 429 X087 DMP D 1 1.642 1.063 6.667 1.00 0.00 C +HETATM 430 X088 DMP D 1 2.367 0.297 6.556 1.00 0.00 H +HETATM 431 X089 DMP D 1 2.163 2.002 6.410 1.00 0.00 H +HETATM 432 X090 DMP D 1 0.602 0.880 5.604 1.00 0.00 C +HETATM 433 X091 DMP D 1 -0.446 1.050 5.883 1.00 0.00 H +HETATM 434 X092 DMP D 1 0.583 -0.158 5.450 1.00 0.00 H +HETATM 435 X093 DMP D 1 0.855 1.564 4.183 1.00 0.00 C +HETATM 436 X094 DMP D 1 1.761 2.057 4.354 1.00 0.00 H +HETATM 437 X095 DMP D 1 0.058 2.266 3.930 1.00 0.00 H +HETATM 438 X096 DMP D 1 0.885 0.614 2.990 1.00 0.00 C +HETATM 439 X097 DMP D 1 -0.160 0.271 3.010 1.00 0.00 H +HETATM 440 X098 DMP D 1 1.583 -0.196 3.212 1.00 0.00 H +HETATM 441 X099 DMP D 1 1.156 1.311 1.611 1.00 0.00 C +HETATM 442 X100 DMP D 1 1.674 2.272 1.849 1.00 0.00 H +HETATM 443 X101 DMP D 1 0.243 1.641 1.006 1.00 0.00 H +HETATM 444 X102 DMP D 1 1.995 0.386 0.675 1.00 0.00 C +HETATM 445 X103 DMP D 1 3.014 0.440 1.036 1.00 0.00 H +HETATM 446 X104 DMP D 1 1.963 0.723 -0.322 1.00 0.00 H +HETATM 447 X105 DMP D 1 1.738 -1.098 0.670 1.00 0.00 C +HETATM 448 X106 DMP D 1 2.586 -1.543 1.128 1.00 0.00 H +HETATM 449 X107 DMP D 1 0.901 -1.272 1.336 1.00 0.00 H +HETATM 450 X108 DMP D 1 1.500 -1.830 -0.632 1.00 0.00 C +HETATM 451 X109 DMP D 1 0.590 -1.505 -1.125 1.00 0.00 H +HETATM 452 X110 DMP D 1 2.216 -1.535 -1.350 1.00 0.00 H +TER 453 DMP D 1 +HETATM 454 X000 DOP E 1 4.770 -3.114 0.337 1.00 0.00 C +HETATM 455 X001 DOP E 1 3.778 -3.456 0.682 1.00 0.00 H +HETATM 456 X002 DOP E 1 5.418 -3.934 0.391 1.00 0.00 H +HETATM 457 X003 DOP E 1 5.398 -1.997 1.191 1.00 0.00 C +HETATM 458 X004 DOP E 1 5.453 -2.432 2.217 1.00 0.00 H +HETATM 459 X005 DOP E 1 4.855 -1.044 1.114 1.00 0.00 H +HETATM 460 X006 DOP E 1 6.849 -1.669 0.833 1.00 0.00 C +HETATM 461 X007 DOP E 1 7.379 -2.592 1.055 1.00 0.00 H +HETATM 462 X008 DOP E 1 7.001 -1.420 -0.185 1.00 0.00 H +HETATM 463 X009 DOP E 1 7.468 -0.678 1.810 1.00 0.00 C +HETATM 464 X010 DOP E 1 6.804 -0.802 2.749 1.00 0.00 H +HETATM 465 X011 DOP E 1 8.439 -0.976 2.069 1.00 0.00 H +HETATM 466 X012 DOP E 1 7.346 0.808 1.401 1.00 0.00 C +HETATM 467 X013 DOP E 1 7.856 0.914 0.442 1.00 0.00 H +HETATM 468 X014 DOP E 1 6.311 1.061 1.196 1.00 0.00 H +HETATM 469 X015 DOP E 1 7.780 1.778 2.495 1.00 0.00 C +HETATM 470 X016 DOP E 1 6.902 1.978 3.051 1.00 0.00 H +HETATM 471 X017 DOP E 1 8.309 1.149 3.159 1.00 0.00 H +HETATM 472 X018 DOP E 1 8.599 3.040 2.251 1.00 0.00 C +HETATM 473 X019 DOP E 1 8.962 3.652 3.144 1.00 0.00 H +HETATM 474 X020 DOP E 1 9.575 2.625 1.832 1.00 0.00 H +HETATM 475 X021 DOP E 1 7.991 3.954 1.267 1.00 0.00 C +HETATM 476 X022 DOP E 1 8.131 3.627 0.250 1.00 0.00 H +HETATM 477 X023 DOP E 1 7.246 5.022 1.373 1.00 0.00 C +HETATM 478 X024 DOP E 1 6.801 5.549 0.492 1.00 0.00 H +HETATM 479 X025 DOP E 1 6.616 5.456 2.597 1.00 0.00 C +HETATM 480 X026 DOP E 1 7.052 4.894 3.397 1.00 0.00 H +HETATM 481 X027 DOP E 1 6.794 6.518 2.775 1.00 0.00 H +HETATM 482 X028 DOP E 1 5.039 5.252 2.561 1.00 0.00 C +HETATM 483 X029 DOP E 1 4.605 6.120 2.037 1.00 0.00 H +HETATM 484 X030 DOP E 1 4.621 4.318 2.170 1.00 0.00 H +HETATM 485 X031 DOP E 1 4.531 5.364 3.964 1.00 0.00 C +HETATM 486 X032 DOP E 1 5.031 4.694 4.616 1.00 0.00 H +HETATM 487 X033 DOP E 1 4.827 6.371 4.297 1.00 0.00 H +HETATM 488 X034 DOP E 1 3.057 5.136 4.103 1.00 0.00 C +HETATM 489 X035 DOP E 1 2.439 6.014 3.773 1.00 0.00 H +HETATM 490 X036 DOP E 1 2.637 4.265 3.579 1.00 0.00 H +HETATM 491 X037 DOP E 1 2.621 4.972 5.504 1.00 0.00 C +HETATM 492 X038 DOP E 1 3.203 4.162 5.948 1.00 0.00 H +HETATM 493 X039 DOP E 1 2.934 5.838 6.090 1.00 0.00 H +HETATM 494 X040 DOP E 1 1.114 4.680 5.628 1.00 0.00 C +HETATM 495 X041 DOP E 1 0.664 4.916 4.692 1.00 0.00 H +HETATM 496 X042 DOP E 1 0.911 3.655 5.910 1.00 0.00 H +HETATM 497 X043 DOP E 1 0.409 5.495 6.747 1.00 0.00 C +HETATM 498 X044 DOP E 1 0.752 6.498 6.581 1.00 0.00 H +HETATM 499 X045 DOP E 1 -0.673 5.535 6.569 1.00 0.00 H +HETATM 500 X046 DOP E 1 0.633 5.013 8.204 1.00 0.00 C +HETATM 501 X047 DOP E 1 0.194 5.607 8.929 1.00 0.00 H +HETATM 502 X048 DOP E 1 1.717 5.059 8.525 1.00 0.00 H +HETATM 503 X049 DOP E 1 0.212 4.006 8.484 1.00 0.00 H +HETATM 504 X050 DOP E 1 4.707 -2.737 -1.114 1.00 0.00 C +HETATM 505 X051 DOP E 1 4.456 -3.484 -2.036 1.00 0.00 O +HETATM 506 X052 DOP E 1 4.554 -1.417 -1.343 1.00 0.00 O +HETATM 507 X053 DOP E 1 4.511 -0.930 -2.687 1.00 0.00 C +HETATM 508 X054 DOP E 1 5.541 -0.933 -3.150 1.00 0.00 H +HETATM 509 X055 DOP E 1 3.908 -1.638 -3.242 1.00 0.00 H +HETATM 510 X056 DOP E 1 3.818 0.433 -2.722 1.00 0.00 C +HETATM 511 X057 DOP E 1 2.762 0.225 -2.578 1.00 0.00 H +HETATM 512 X058 DOP E 1 4.055 1.041 -4.107 1.00 0.00 C +HETATM 513 X059 DOP E 1 5.099 0.852 -4.404 1.00 0.00 H +HETATM 514 X060 DOP E 1 3.877 2.126 -4.149 1.00 0.00 H +HETATM 515 X061 DOP E 1 3.318 0.231 -5.000 1.00 0.00 O +HETATM 516 X062 DOP E 1 3.877 0.133 -6.541 1.00 0.00 P +HETATM 517 X063 DOP E 1 3.866 1.543 -7.107 1.00 0.00 O +HETATM 518 X064 DOP E 1 3.046 1.249 -7.596 1.00 0.00 H +HETATM 519 X065 DOP E 1 5.160 -0.535 -6.540 1.00 0.00 O +HETATM 520 X066 DOP E 1 2.856 -0.390 -7.476 1.00 0.00 O +HETATM 521 X067 DOP E 1 4.243 1.313 -1.640 1.00 0.00 O +HETATM 522 X068 DOP E 1 5.466 1.704 -1.585 1.00 0.00 C +HETATM 523 X069 DOP E 1 6.414 1.060 -2.062 1.00 0.00 O +HETATM 524 X070 DOP E 1 5.606 3.043 -1.095 1.00 0.00 C +HETATM 525 X071 DOP E 1 6.623 3.202 -0.898 1.00 0.00 H +HETATM 526 X072 DOP E 1 5.025 3.100 -0.155 1.00 0.00 H +HETATM 527 X073 DOP E 1 5.162 4.120 -2.126 1.00 0.00 C +HETATM 528 X074 DOP E 1 4.138 3.859 -2.332 1.00 0.00 H +HETATM 529 X075 DOP E 1 5.670 3.990 -3.080 1.00 0.00 H +HETATM 530 X076 DOP E 1 5.370 5.557 -1.775 1.00 0.00 C +HETATM 531 X077 DOP E 1 5.054 5.721 -0.758 1.00 0.00 H +HETATM 532 X078 DOP E 1 6.460 5.695 -1.809 1.00 0.00 H +HETATM 533 X079 DOP E 1 4.601 6.739 -2.594 1.00 0.00 C +HETATM 534 X080 DOP E 1 3.690 6.920 -2.099 1.00 0.00 H +HETATM 535 X081 DOP E 1 5.179 7.631 -2.501 1.00 0.00 H +HETATM 536 X082 DOP E 1 4.455 6.461 -4.073 1.00 0.00 C +HETATM 537 X083 DOP E 1 5.194 5.886 -4.566 1.00 0.00 H +HETATM 538 X084 DOP E 1 4.388 7.476 -4.554 1.00 0.00 H +HETATM 539 X085 DOP E 1 3.202 5.639 -4.326 1.00 0.00 C +HETATM 540 X086 DOP E 1 3.039 5.053 -3.428 1.00 0.00 H +HETATM 541 X087 DOP E 1 2.313 6.256 -4.288 1.00 0.00 H +HETATM 542 X088 DOP E 1 3.290 4.835 -5.666 1.00 0.00 C +HETATM 543 X089 DOP E 1 3.383 5.663 -6.426 1.00 0.00 H +HETATM 544 X090 DOP E 1 4.096 4.177 -5.611 1.00 0.00 H +HETATM 545 X091 DOP E 1 2.037 4.070 -5.849 1.00 0.00 C +HETATM 546 X092 DOP E 1 1.970 3.205 -5.163 1.00 0.00 H +HETATM 547 X093 DOP E 1 1.123 4.145 -6.806 1.00 0.00 C +HETATM 548 X094 DOP E 1 0.324 3.364 -6.713 1.00 0.00 H +HETATM 549 X095 DOP E 1 1.063 5.086 -7.959 1.00 0.00 C +HETATM 550 X096 DOP E 1 2.049 5.541 -8.109 1.00 0.00 H +HETATM 551 X097 DOP E 1 0.786 4.598 -8.843 1.00 0.00 H +HETATM 552 X098 DOP E 1 0.033 6.213 -7.723 1.00 0.00 C +HETATM 553 X099 DOP E 1 -0.047 6.762 -8.674 1.00 0.00 H +HETATM 554 X100 DOP E 1 -1.001 5.928 -7.675 1.00 0.00 H +HETATM 555 X101 DOP E 1 0.372 7.169 -6.551 1.00 0.00 C +HETATM 556 X102 DOP E 1 -0.393 6.921 -5.783 1.00 0.00 H +HETATM 557 X103 DOP E 1 1.439 7.035 -6.406 1.00 0.00 H +HETATM 558 X104 DOP E 1 0.435 8.691 -6.964 1.00 0.00 C +HETATM 559 X105 DOP E 1 1.107 8.900 -7.749 1.00 0.00 H +HETATM 560 X106 DOP E 1 -0.555 8.914 -7.437 1.00 0.00 H +HETATM 561 X107 DOP E 1 0.608 9.654 -5.829 1.00 0.00 C +HETATM 562 X108 DOP E 1 0.585 10.618 -6.254 1.00 0.00 H +HETATM 563 X109 DOP E 1 -0.320 9.606 -5.202 1.00 0.00 H +HETATM 564 X110 DOP E 1 1.807 9.584 -4.948 1.00 0.00 C +HETATM 565 X111 DOP E 1 1.619 10.226 -4.078 1.00 0.00 H +HETATM 566 X112 DOP E 1 1.830 8.535 -4.542 1.00 0.00 H +HETATM 567 X113 DOP E 1 3.145 9.919 -5.551 1.00 0.00 C +HETATM 568 X114 DOP E 1 3.102 10.991 -5.765 1.00 0.00 H +HETATM 569 X115 DOP E 1 4.014 9.595 -4.845 1.00 0.00 H +HETATM 570 X116 DOP E 1 3.501 9.339 -6.878 1.00 0.00 C +HETATM 571 X117 DOP E 1 3.114 9.915 -7.712 1.00 0.00 H +HETATM 572 X118 DOP E 1 3.161 8.300 -6.969 1.00 0.00 H +HETATM 573 X119 DOP E 1 4.612 9.394 -7.030 1.00 0.00 H +TER 574 DOP E 1 +HETATM 575 X000 DOP F 1 2.731 -6.910 1.917 1.00 0.00 C +HETATM 576 X001 DOP F 1 1.773 -7.004 1.722 1.00 0.00 H +HETATM 577 X002 DOP F 1 2.746 -5.888 1.674 1.00 0.00 H +HETATM 578 X003 DOP F 1 3.151 -7.202 3.358 1.00 0.00 C +HETATM 579 X004 DOP F 1 2.290 -7.011 3.968 1.00 0.00 H +HETATM 580 X005 DOP F 1 3.368 -8.290 3.498 1.00 0.00 H +HETATM 581 X006 DOP F 1 4.317 -6.397 3.804 1.00 0.00 C +HETATM 582 X007 DOP F 1 4.285 -5.375 3.388 1.00 0.00 H +HETATM 583 X008 DOP F 1 4.400 -6.315 4.873 1.00 0.00 H +HETATM 584 X009 DOP F 1 5.613 -6.851 3.202 1.00 0.00 C +HETATM 585 X010 DOP F 1 5.690 -7.935 3.132 1.00 0.00 H +HETATM 586 X011 DOP F 1 5.726 -6.546 2.086 1.00 0.00 H +HETATM 587 X012 DOP F 1 6.909 -6.300 3.787 1.00 0.00 C +HETATM 588 X013 DOP F 1 7.087 -6.741 4.778 1.00 0.00 H +HETATM 589 X014 DOP F 1 7.775 -6.616 3.148 1.00 0.00 H +HETATM 590 X015 DOP F 1 6.910 -4.799 3.913 1.00 0.00 C +HETATM 591 X016 DOP F 1 6.539 -4.270 2.981 1.00 0.00 H +HETATM 592 X017 DOP F 1 6.201 -4.430 4.573 1.00 0.00 H +HETATM 593 X018 DOP F 1 8.283 -4.268 4.340 1.00 0.00 C +HETATM 594 X019 DOP F 1 8.393 -4.525 5.384 1.00 0.00 H +HETATM 595 X020 DOP F 1 9.196 -4.895 4.038 1.00 0.00 H +HETATM 596 X021 DOP F 1 8.545 -2.853 4.001 1.00 0.00 C +HETATM 597 X022 DOP F 1 8.759 -2.790 2.991 1.00 0.00 H +HETATM 598 X023 DOP F 1 8.598 -1.859 4.920 1.00 0.00 C +HETATM 599 X024 DOP F 1 8.681 -0.861 4.455 1.00 0.00 H +HETATM 600 X025 DOP F 1 8.238 -1.866 6.345 1.00 0.00 C +HETATM 601 X026 DOP F 1 8.110 -2.886 6.668 1.00 0.00 H +HETATM 602 X027 DOP F 1 9.021 -1.381 6.819 1.00 0.00 H +HETATM 603 X028 DOP F 1 6.874 -1.104 6.618 1.00 0.00 C +HETATM 604 X029 DOP F 1 6.966 -0.126 6.108 1.00 0.00 H +HETATM 605 X030 DOP F 1 6.158 -1.737 6.021 1.00 0.00 H +HETATM 606 X031 DOP F 1 6.467 -0.989 8.083 1.00 0.00 C +HETATM 607 X032 DOP F 1 6.673 -1.945 8.650 1.00 0.00 H +HETATM 608 X033 DOP F 1 7.069 -0.227 8.653 1.00 0.00 H +HETATM 609 X034 DOP F 1 4.972 -0.589 8.328 1.00 0.00 C +HETATM 610 X035 DOP F 1 4.515 -0.116 7.446 1.00 0.00 H +HETATM 611 X036 DOP F 1 4.621 -1.618 8.425 1.00 0.00 H +HETATM 612 X037 DOP F 1 4.807 0.306 9.561 1.00 0.00 C +HETATM 613 X038 DOP F 1 3.755 0.436 9.906 1.00 0.00 H +HETATM 614 X039 DOP F 1 5.251 -0.160 10.411 1.00 0.00 H +HETATM 615 X040 DOP F 1 5.404 1.675 9.310 1.00 0.00 C +HETATM 616 X041 DOP F 1 5.242 2.181 10.270 1.00 0.00 H +HETATM 617 X042 DOP F 1 6.503 1.687 9.241 1.00 0.00 H +HETATM 618 X043 DOP F 1 4.838 2.629 8.274 1.00 0.00 C +HETATM 619 X044 DOP F 1 3.802 2.331 7.927 1.00 0.00 H +HETATM 620 X045 DOP F 1 4.628 3.604 8.817 1.00 0.00 H +HETATM 621 X046 DOP F 1 5.696 2.864 7.048 1.00 0.00 C +HETATM 622 X047 DOP F 1 6.012 1.900 6.742 1.00 0.00 H +HETATM 623 X048 DOP F 1 6.618 3.474 7.038 1.00 0.00 H +HETATM 624 X049 DOP F 1 5.116 3.273 6.233 1.00 0.00 H +HETATM 625 X050 DOP F 1 3.499 -7.717 0.900 1.00 0.00 C +HETATM 626 X051 DOP F 1 3.573 -8.950 0.961 1.00 0.00 O +HETATM 627 X052 DOP F 1 4.038 -6.960 -0.061 1.00 0.00 O +HETATM 628 X053 DOP F 1 4.765 -7.675 -1.143 1.00 0.00 C +HETATM 629 X054 DOP F 1 4.122 -7.932 -1.948 1.00 0.00 H +HETATM 630 X055 DOP F 1 5.266 -8.572 -0.766 1.00 0.00 H +HETATM 631 X056 DOP F 1 5.827 -6.571 -1.543 1.00 0.00 C +HETATM 632 X057 DOP F 1 5.413 -5.565 -1.402 1.00 0.00 H +HETATM 633 X058 DOP F 1 6.234 -6.766 -3.028 1.00 0.00 C +HETATM 634 X059 DOP F 1 5.497 -7.306 -3.588 1.00 0.00 H +HETATM 635 X060 DOP F 1 7.182 -7.397 -3.125 1.00 0.00 H +HETATM 636 X061 DOP F 1 6.454 -5.501 -3.487 1.00 0.00 O +HETATM 637 X062 DOP F 1 7.773 -5.113 -4.288 1.00 0.00 P +HETATM 638 X063 DOP F 1 7.818 -3.597 -4.446 1.00 0.00 O +HETATM 639 X064 DOP F 1 7.000 -2.906 -5.343 1.00 0.00 C +HETATM 640 X065 DOP F 1 7.194 -3.213 -6.348 1.00 0.00 H +HETATM 641 X066 DOP F 1 7.370 -1.886 -5.181 1.00 0.00 H +HETATM 642 X067 DOP F 1 5.517 -3.085 -4.969 1.00 0.00 C +HETATM 643 X068 DOP F 1 5.088 -2.099 -4.997 1.00 0.00 H +HETATM 644 X069 DOP F 1 5.563 -3.481 -3.979 1.00 0.00 H +HETATM 645 X070 DOP F 1 4.595 -3.854 -5.956 1.00 0.00 N +HETATM 646 X071 DOP F 1 4.707 -5.274 -5.768 1.00 0.00 C +HETATM 647 X072 DOP F 1 3.898 -5.681 -6.278 1.00 0.00 H +HETATM 648 X073 DOP F 1 4.596 -5.349 -4.705 1.00 0.00 H +HETATM 649 X074 DOP F 1 5.664 -5.616 -6.054 1.00 0.00 H +HETATM 650 X075 DOP F 1 3.131 -3.533 -5.850 1.00 0.00 C +HETATM 651 X076 DOP F 1 2.896 -3.637 -4.740 1.00 0.00 H +HETATM 652 X077 DOP F 1 3.098 -2.443 -6.126 1.00 0.00 H +HETATM 653 X078 DOP F 1 2.477 -4.142 -6.495 1.00 0.00 H +HETATM 654 X079 DOP F 1 4.931 -3.587 -7.392 1.00 0.00 C +HETATM 655 X080 DOP F 1 5.870 -4.041 -7.582 1.00 0.00 H +HETATM 656 X081 DOP F 1 4.957 -2.494 -7.587 1.00 0.00 H +HETATM 657 X082 DOP F 1 4.169 -4.072 -7.955 1.00 0.00 H +HETATM 658 X083 DOP F 1 7.670 -5.715 -5.607 1.00 0.00 O +HETATM 659 X084 DOP F 1 8.888 -5.485 -3.439 1.00 0.00 O +HETATM 660 X085 DOP F 1 6.931 -6.821 -0.687 1.00 0.00 O +HETATM 661 X086 DOP F 1 7.730 -5.744 -0.447 1.00 0.00 C +HETATM 662 X087 DOP F 1 7.414 -4.590 -0.680 1.00 0.00 O +HETATM 663 X088 DOP F 1 9.025 -6.191 0.088 1.00 0.00 C +HETATM 664 X089 DOP F 1 9.269 -7.183 -0.333 1.00 0.00 H +HETATM 665 X090 DOP F 1 9.013 -6.427 1.084 1.00 0.00 H +HETATM 666 X091 DOP F 1 10.224 -5.305 -0.211 1.00 0.00 C +HETATM 667 X092 DOP F 1 10.141 -5.094 -1.265 1.00 0.00 H +HETATM 668 X093 DOP F 1 11.144 -5.899 -0.136 1.00 0.00 H +HETATM 669 X094 DOP F 1 10.362 -3.941 0.543 1.00 0.00 C +HETATM 670 X095 DOP F 1 9.523 -3.409 0.288 1.00 0.00 H +HETATM 671 X096 DOP F 1 10.236 -4.157 1.650 1.00 0.00 H +HETATM 672 X097 DOP F 1 11.493 -2.986 0.270 1.00 0.00 C +HETATM 673 X098 DOP F 1 12.483 -3.530 0.143 1.00 0.00 H +HETATM 674 X099 DOP F 1 11.584 -2.607 1.288 1.00 0.00 H +HETATM 675 X100 DOP F 1 11.233 -1.946 -0.895 1.00 0.00 C +HETATM 676 X101 DOP F 1 11.993 -1.210 -0.863 1.00 0.00 H +HETATM 677 X102 DOP F 1 11.309 -2.538 -1.846 1.00 0.00 H +HETATM 678 X103 DOP F 1 9.858 -1.213 -0.840 1.00 0.00 C +HETATM 679 X104 DOP F 1 9.116 -1.846 -1.234 1.00 0.00 H +HETATM 680 X105 DOP F 1 9.560 -1.024 0.178 1.00 0.00 H +HETATM 681 X106 DOP F 1 9.712 -0.007 -1.646 1.00 0.00 C +HETATM 682 X107 DOP F 1 10.264 0.041 -2.538 1.00 0.00 H +HETATM 683 X108 DOP F 1 8.627 -0.110 -1.960 1.00 0.00 H +HETATM 684 X109 DOP F 1 9.873 1.264 -0.874 1.00 0.00 C +HETATM 685 X110 DOP F 1 10.149 1.087 0.187 1.00 0.00 H +HETATM 686 X111 DOP F 1 9.659 2.497 -1.400 1.00 0.00 C +HETATM 687 X112 DOP F 1 9.787 3.384 -0.883 1.00 0.00 H +HETATM 688 X113 DOP F 1 9.362 2.766 -2.829 1.00 0.00 C +HETATM 689 X114 DOP F 1 9.978 2.256 -3.531 1.00 0.00 H +HETATM 690 X115 DOP F 1 8.477 2.169 -3.056 1.00 0.00 H +HETATM 691 X116 DOP F 1 9.346 4.206 -3.176 1.00 0.00 C +HETATM 692 X117 DOP F 1 8.670 4.794 -2.581 1.00 0.00 H +HETATM 693 X118 DOP F 1 10.266 4.652 -2.887 1.00 0.00 H +HETATM 694 X119 DOP F 1 9.102 4.497 -4.635 1.00 0.00 C +HETATM 695 X120 DOP F 1 9.515 5.475 -4.870 1.00 0.00 H +HETATM 696 X121 DOP F 1 9.770 3.938 -5.268 1.00 0.00 H +HETATM 697 X122 DOP F 1 7.596 4.348 -4.981 1.00 0.00 C +HETATM 698 X123 DOP F 1 7.144 3.491 -4.561 1.00 0.00 H +HETATM 699 X124 DOP F 1 7.185 5.146 -4.353 1.00 0.00 H +HETATM 700 X125 DOP F 1 7.177 4.574 -6.533 1.00 0.00 C +HETATM 701 X126 DOP F 1 6.171 4.884 -6.661 1.00 0.00 H +HETATM 702 X127 DOP F 1 7.739 5.437 -6.958 1.00 0.00 H +HETATM 703 X128 DOP F 1 7.527 3.440 -7.508 1.00 0.00 C +HETATM 704 X129 DOP F 1 6.997 3.572 -8.418 1.00 0.00 H +HETATM 705 X130 DOP F 1 8.570 3.505 -7.775 1.00 0.00 H +HETATM 706 X131 DOP F 1 7.139 2.051 -7.031 1.00 0.00 C +HETATM 707 X132 DOP F 1 6.190 2.041 -6.570 1.00 0.00 H +HETATM 708 X133 DOP F 1 6.988 1.364 -7.790 1.00 0.00 H +HETATM 709 X134 DOP F 1 8.058 1.415 -6.099 1.00 0.00 C +HETATM 710 X135 DOP F 1 7.878 1.594 -5.024 1.00 0.00 H +HETATM 711 X136 DOP F 1 9.098 1.728 -6.331 1.00 0.00 H +HETATM 712 X137 DOP F 1 8.019 0.359 -6.250 1.00 0.00 H +TER 713 DOP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 DMP A 1 -5.735 6.855 4.855 1.00 0.00 H +HETATM 2 X001 DMP A 1 -4.884 6.326 4.542 1.00 0.00 C +HETATM 3 X002 DMP A 1 -4.220 7.173 4.213 1.00 0.00 H +HETATM 4 X003 DMP A 1 -4.319 5.751 5.219 1.00 0.00 H +HETATM 5 X004 DMP A 1 -5.251 5.551 3.293 1.00 0.00 C +HETATM 6 X005 DMP A 1 -4.320 5.456 2.785 1.00 0.00 H +HETATM 7 X006 DMP A 1 -5.747 6.233 2.625 1.00 0.00 H +HETATM 8 X007 DMP A 1 -5.938 4.183 3.564 1.00 0.00 C +HETATM 9 X008 DMP A 1 -6.948 4.366 3.833 1.00 0.00 H +HETATM 10 X009 DMP A 1 -5.595 3.753 4.498 1.00 0.00 H +HETATM 11 X010 DMP A 1 -5.798 3.218 2.405 1.00 0.00 C +HETATM 12 X011 DMP A 1 -4.761 2.952 2.392 1.00 0.00 H +HETATM 13 X012 DMP A 1 -6.052 3.614 1.442 1.00 0.00 H +HETATM 14 X013 DMP A 1 -6.403 1.813 2.529 1.00 0.00 C +HETATM 15 X014 DMP A 1 -6.532 1.520 3.614 1.00 0.00 H +HETATM 16 X015 DMP A 1 -5.729 1.093 2.042 1.00 0.00 H +HETATM 17 X016 DMP A 1 -7.799 1.685 1.977 1.00 0.00 C +HETATM 18 X017 DMP A 1 -8.091 2.501 1.338 1.00 0.00 H +HETATM 19 X018 DMP A 1 -8.459 1.778 2.859 1.00 0.00 H +HETATM 20 X019 DMP A 1 -8.067 0.369 1.228 1.00 0.00 C +HETATM 21 X020 DMP A 1 -9.102 0.330 0.890 1.00 0.00 H +HETATM 22 X021 DMP A 1 -7.759 -0.481 1.916 1.00 0.00 H +HETATM 23 X022 DMP A 1 -7.185 0.154 0.011 1.00 0.00 C +HETATM 24 X023 DMP A 1 -7.383 -0.740 -0.642 1.00 0.00 H +HETATM 25 X024 DMP A 1 -6.198 -0.063 0.273 1.00 0.00 H +HETATM 26 X025 DMP A 1 -7.154 1.325 -1.028 1.00 0.00 C +HETATM 27 X026 DMP A 1 -6.903 2.271 -0.535 1.00 0.00 H +HETATM 28 X027 DMP A 1 -8.118 1.538 -1.364 1.00 0.00 H +HETATM 29 X028 DMP A 1 -6.291 1.046 -2.244 1.00 0.00 C +HETATM 30 X029 DMP A 1 -6.739 0.240 -2.752 1.00 0.00 H +HETATM 31 X030 DMP A 1 -5.341 0.728 -1.809 1.00 0.00 H +HETATM 32 X031 DMP A 1 -6.135 2.223 -3.072 1.00 0.00 C +HETATM 33 X032 DMP A 1 -5.128 2.307 -3.421 1.00 0.00 H +HETATM 34 X033 DMP A 1 -6.121 3.030 -2.397 1.00 0.00 H +HETATM 35 X034 DMP A 1 -7.125 2.340 -4.275 1.00 0.00 C +HETATM 36 X035 DMP A 1 -8.120 2.088 -4.009 1.00 0.00 H +HETATM 37 X036 DMP A 1 -6.865 1.670 -5.045 1.00 0.00 H +HETATM 38 X037 DMP A 1 -7.174 3.737 -4.839 1.00 0.00 C +HETATM 39 X038 DMP A 1 -8.029 3.870 -5.556 1.00 0.00 H +HETATM 40 X039 DMP A 1 -6.191 3.984 -5.257 1.00 0.00 H +HETATM 41 X040 DMP A 1 -7.479 4.892 -3.851 1.00 0.00 C +HETATM 42 X041 DMP A 1 -7.317 6.032 -4.210 1.00 0.00 O +HETATM 43 X042 DMP A 1 -8.062 4.506 -2.729 1.00 0.00 O +HETATM 44 X043 DMP A 1 -8.725 5.348 -1.778 1.00 0.00 C +HETATM 45 X044 DMP A 1 -9.470 6.092 -2.172 1.00 0.00 H +HETATM 46 X045 DMP A 1 -7.978 5.934 -1.219 1.00 0.00 H +HETATM 47 X046 DMP A 1 -9.376 4.340 -0.754 1.00 0.00 C +HETATM 48 X047 DMP A 1 -8.496 3.820 -0.238 1.00 0.00 H +HETATM 49 X048 DMP A 1 -10.244 3.252 -1.466 1.00 0.00 C +HETATM 50 X049 DMP A 1 -9.716 2.922 -2.396 1.00 0.00 H +HETATM 51 X050 DMP A 1 -11.167 3.754 -1.858 1.00 0.00 H +HETATM 52 X051 DMP A 1 -10.587 2.192 -0.589 1.00 0.00 O +HETATM 53 X052 DMP A 1 -11.160 0.823 -1.214 1.00 0.00 P +HETATM 54 X053 DMP A 1 -10.040 0.351 -2.185 1.00 0.00 O +HETATM 55 X054 DMP A 1 -10.160 -0.883 -2.797 1.00 0.00 C +HETATM 56 X055 DMP A 1 -10.748 -0.702 -3.724 1.00 0.00 H +HETATM 57 X056 DMP A 1 -10.611 -1.669 -2.287 1.00 0.00 H +HETATM 58 X057 DMP A 1 -8.757 -1.255 -3.312 1.00 0.00 C +HETATM 59 X058 DMP A 1 -8.141 -1.222 -2.492 1.00 0.00 H +HETATM 60 X059 DMP A 1 -8.547 -0.429 -3.935 1.00 0.00 H +HETATM 61 X060 DMP A 1 -8.533 -2.607 -4.027 1.00 0.00 N +HETATM 62 X061 DMP A 1 -7.218 -2.641 -4.693 1.00 0.00 C +HETATM 63 X062 DMP A 1 -6.454 -2.314 -3.975 1.00 0.00 H +HETATM 64 X063 DMP A 1 -7.266 -1.840 -5.473 1.00 0.00 H +HETATM 65 X064 DMP A 1 -7.007 -3.677 -5.136 1.00 0.00 H +HETATM 66 X065 DMP A 1 -8.727 -3.689 -3.049 1.00 0.00 C +HETATM 67 X066 DMP A 1 -7.996 -4.428 -3.389 1.00 0.00 H +HETATM 68 X067 DMP A 1 -9.695 -4.167 -3.052 1.00 0.00 H +HETATM 69 X068 DMP A 1 -8.459 -3.482 -2.040 1.00 0.00 H +HETATM 70 X069 DMP A 1 -9.497 -2.605 -5.107 1.00 0.00 C +HETATM 71 X070 DMP A 1 -9.431 -3.512 -5.677 1.00 0.00 H +HETATM 72 X071 DMP A 1 -9.434 -1.612 -5.641 1.00 0.00 H +HETATM 73 X072 DMP A 1 -10.433 -2.542 -4.659 1.00 0.00 H +HETATM 74 X073 DMP A 1 -12.329 1.062 -2.110 1.00 0.00 O +HETATM 75 X074 DMP A 1 -11.300 -0.189 -0.122 1.00 0.00 O +HETATM 76 X075 DMP A 1 -10.096 5.054 0.239 1.00 0.00 O +HETATM 77 X076 DMP A 1 -9.324 5.786 1.117 1.00 0.00 C +HETATM 78 X077 DMP A 1 -8.138 6.062 1.105 1.00 0.00 O +HETATM 79 X078 DMP A 1 -2.601 -0.918 7.995 1.00 0.00 H +HETATM 80 X079 DMP A 1 -2.670 -0.894 9.100 1.00 0.00 C +HETATM 81 X080 DMP A 1 -2.028 -1.709 9.597 1.00 0.00 H +HETATM 82 X081 DMP A 1 -2.311 0.125 9.241 1.00 0.00 H +HETATM 83 X082 DMP A 1 -4.139 -1.076 9.488 1.00 0.00 C +HETATM 84 X083 DMP A 1 -4.453 -0.521 10.415 1.00 0.00 H +HETATM 85 X084 DMP A 1 -4.258 -2.151 9.670 1.00 0.00 H +HETATM 86 X085 DMP A 1 -5.229 -0.710 8.422 1.00 0.00 C +HETATM 87 X086 DMP A 1 -6.138 -1.042 8.993 1.00 0.00 H +HETATM 88 X087 DMP A 1 -5.239 -1.288 7.508 1.00 0.00 H +HETATM 89 X088 DMP A 1 -5.391 0.748 7.988 1.00 0.00 C +HETATM 90 X089 DMP A 1 -4.388 1.151 8.024 1.00 0.00 H +HETATM 91 X090 DMP A 1 -5.893 1.442 8.710 1.00 0.00 H +HETATM 92 X091 DMP A 1 -6.050 1.092 6.635 1.00 0.00 C +HETATM 93 X092 DMP A 1 -5.261 0.737 5.938 1.00 0.00 H +HETATM 94 X093 DMP A 1 -6.015 2.178 6.417 1.00 0.00 H +HETATM 95 X094 DMP A 1 -7.340 0.395 6.305 1.00 0.00 C +HETATM 96 X095 DMP A 1 -7.279 -0.705 6.483 1.00 0.00 H +HETATM 97 X096 DMP A 1 -7.683 0.502 5.257 1.00 0.00 H +HETATM 98 X097 DMP A 1 -8.565 0.827 7.131 1.00 0.00 C +HETATM 99 X098 DMP A 1 -8.361 0.793 8.193 1.00 0.00 H +HETATM 100 X099 DMP A 1 -9.242 0.048 7.006 1.00 0.00 H +HETATM 101 X100 DMP A 1 -9.016 2.315 6.946 1.00 0.00 C +HETATM 102 X101 DMP A 1 -8.227 2.904 7.283 1.00 0.00 H +HETATM 103 X102 DMP A 1 -9.855 2.597 7.596 1.00 0.00 H +HETATM 104 X103 DMP A 1 -9.293 2.710 5.448 1.00 0.00 C +HETATM 105 X104 DMP A 1 -10.173 2.119 5.143 1.00 0.00 H +HETATM 106 X105 DMP A 1 -8.448 2.311 4.874 1.00 0.00 H +HETATM 107 X106 DMP A 1 -9.562 4.176 5.274 1.00 0.00 C +HETATM 108 X107 DMP A 1 -8.640 4.687 5.524 1.00 0.00 H +HETATM 109 X108 DMP A 1 -10.235 4.622 6.006 1.00 0.00 H +HETATM 110 X109 DMP A 1 -9.871 4.517 3.836 1.00 0.00 C +HETATM 111 X110 DMP A 1 -10.822 4.099 3.559 1.00 0.00 H +HETATM 112 X111 DMP A 1 -9.196 4.004 3.196 1.00 0.00 H +HETATM 113 X112 DMP A 1 -9.893 5.998 3.574 1.00 0.00 C +HETATM 114 X113 DMP A 1 -9.000 6.529 3.869 1.00 0.00 H +HETATM 115 X114 DMP A 1 -10.695 6.405 4.247 1.00 0.00 H +HETATM 116 X115 DMP A 1 -10.241 6.403 2.156 1.00 0.00 C +HETATM 117 X116 DMP A 1 -11.226 5.989 1.914 1.00 0.00 H +HETATM 118 X117 DMP A 1 -10.565 7.482 2.027 1.00 0.00 H +TER 119 DMP A 1 +HETATM 120 X000 DMP B 1 -4.192 9.591 0.107 1.00 0.00 H +HETATM 121 X001 DMP B 1 -3.731 8.626 0.318 1.00 0.00 C +HETATM 122 X002 DMP B 1 -2.754 8.761 -0.101 1.00 0.00 H +HETATM 123 X003 DMP B 1 -3.499 8.456 1.354 1.00 0.00 H +HETATM 124 X004 DMP B 1 -4.447 7.508 -0.384 1.00 0.00 C +HETATM 125 X005 DMP B 1 -4.513 7.667 -1.487 1.00 0.00 H +HETATM 126 X006 DMP B 1 -5.495 7.497 -0.025 1.00 0.00 H +HETATM 127 X007 DMP B 1 -3.794 6.157 -0.171 1.00 0.00 C +HETATM 128 X008 DMP B 1 -3.864 5.999 0.922 1.00 0.00 H +HETATM 129 X009 DMP B 1 -2.698 6.154 -0.515 1.00 0.00 H +HETATM 130 X010 DMP B 1 -4.527 4.958 -0.714 1.00 0.00 C +HETATM 131 X011 DMP B 1 -4.668 4.952 -1.813 1.00 0.00 H +HETATM 132 X012 DMP B 1 -5.529 5.037 -0.286 1.00 0.00 H +HETATM 133 X013 DMP B 1 -4.001 3.557 -0.268 1.00 0.00 C +HETATM 134 X014 DMP B 1 -4.738 2.783 -0.364 1.00 0.00 H +HETATM 135 X015 DMP B 1 -3.838 3.722 0.801 1.00 0.00 H +HETATM 136 X016 DMP B 1 -2.775 3.148 -0.957 1.00 0.00 C +HETATM 137 X017 DMP B 1 -1.966 3.949 -0.992 1.00 0.00 H +HETATM 138 X018 DMP B 1 -3.023 2.949 -2.028 1.00 0.00 H +HETATM 139 X019 DMP B 1 -2.106 1.872 -0.452 1.00 0.00 C +HETATM 140 X020 DMP B 1 -1.208 1.785 -0.972 1.00 0.00 H +HETATM 141 X021 DMP B 1 -1.761 2.197 0.564 1.00 0.00 H +HETATM 142 X022 DMP B 1 -2.852 0.522 -0.355 1.00 0.00 C +HETATM 143 X023 DMP B 1 -3.298 0.179 -1.285 1.00 0.00 H +HETATM 144 X024 DMP B 1 -3.714 0.699 0.303 1.00 0.00 H +HETATM 145 X025 DMP B 1 -1.881 -0.577 0.174 1.00 0.00 C +HETATM 146 X026 DMP B 1 -1.707 -0.191 1.208 1.00 0.00 H +HETATM 147 X027 DMP B 1 -1.012 -0.395 -0.419 1.00 0.00 H +HETATM 148 X028 DMP B 1 -2.131 -2.045 0.255 1.00 0.00 C +HETATM 149 X029 DMP B 1 -2.610 -2.306 1.178 1.00 0.00 H +HETATM 150 X030 DMP B 1 -1.224 -2.591 0.246 1.00 0.00 H +HETATM 151 X031 DMP B 1 -2.969 -2.629 -0.851 1.00 0.00 C +HETATM 152 X032 DMP B 1 -2.800 -3.660 -0.939 1.00 0.00 H +HETATM 153 X033 DMP B 1 -2.690 -2.188 -1.767 1.00 0.00 H +HETATM 154 X034 DMP B 1 -4.411 -2.416 -0.456 1.00 0.00 C +HETATM 155 X035 DMP B 1 -4.581 -1.353 -0.337 1.00 0.00 H +HETATM 156 X036 DMP B 1 -4.500 -3.051 0.436 1.00 0.00 H +HETATM 157 X037 DMP B 1 -5.395 -2.891 -1.512 1.00 0.00 C +HETATM 158 X038 DMP B 1 -6.360 -2.416 -1.283 1.00 0.00 H +HETATM 159 X039 DMP B 1 -5.163 -2.388 -2.449 1.00 0.00 H +HETATM 160 X040 DMP B 1 -5.557 -4.396 -1.633 1.00 0.00 C +HETATM 161 X041 DMP B 1 -5.973 -4.936 -2.637 1.00 0.00 O +HETATM 162 X042 DMP B 1 -5.357 -4.969 -0.478 1.00 0.00 O +HETATM 163 X043 DMP B 1 -5.843 -6.302 -0.264 1.00 0.00 C +HETATM 164 X044 DMP B 1 -5.206 -6.723 0.500 1.00 0.00 H +HETATM 165 X045 DMP B 1 -5.622 -6.836 -1.208 1.00 0.00 H +HETATM 166 X046 DMP B 1 -7.305 -6.475 0.184 1.00 0.00 C +HETATM 167 X047 DMP B 1 -7.467 -7.265 0.929 1.00 0.00 H +HETATM 168 X048 DMP B 1 -8.269 -6.700 -1.016 1.00 0.00 C +HETATM 169 X049 DMP B 1 -7.738 -6.278 -1.863 1.00 0.00 H +HETATM 170 X050 DMP B 1 -9.274 -6.249 -0.883 1.00 0.00 H +HETATM 171 X051 DMP B 1 -8.495 -8.064 -1.350 1.00 0.00 O +HETATM 172 X052 DMP B 1 -7.482 -9.246 -1.624 1.00 0.00 P +HETATM 173 X053 DMP B 1 -6.941 -8.948 -3.149 1.00 0.00 O +HETATM 174 X054 DMP B 1 -5.600 -8.554 -3.493 1.00 0.00 C +HETATM 175 X055 DMP B 1 -5.005 -9.247 -4.050 1.00 0.00 H +HETATM 176 X056 DMP B 1 -5.065 -8.360 -2.527 1.00 0.00 H +HETATM 177 X057 DMP B 1 -5.583 -7.270 -4.277 1.00 0.00 C +HETATM 178 X058 DMP B 1 -5.951 -7.400 -5.224 1.00 0.00 H +HETATM 179 X059 DMP B 1 -6.298 -6.527 -3.923 1.00 0.00 H +HETATM 180 X060 DMP B 1 -4.236 -6.716 -4.435 1.00 0.00 N +HETATM 181 X061 DMP B 1 -4.294 -5.794 -4.902 1.00 0.00 H +HETATM 182 X062 DMP B 1 -3.702 -6.585 -3.495 1.00 0.00 H +HETATM 183 X063 DMP B 1 -3.632 -7.300 -5.090 1.00 0.00 H +HETATM 184 X064 DMP B 1 -8.361 -10.441 -1.698 1.00 0.00 O +HETATM 185 X065 DMP B 1 -6.326 -9.186 -0.700 1.00 0.00 O +HETATM 186 X066 DMP B 1 -7.610 -5.147 0.800 1.00 0.00 O +HETATM 187 X067 DMP B 1 -7.174 -4.739 1.977 1.00 0.00 C +HETATM 188 X068 DMP B 1 -6.348 -5.379 2.548 1.00 0.00 O +HETATM 189 X069 DMP B 1 -0.227 -6.804 5.048 1.00 0.00 H +HETATM 190 X070 DMP B 1 -0.976 -7.378 5.628 1.00 0.00 C +HETATM 191 X071 DMP B 1 -1.271 -8.212 5.038 1.00 0.00 H +HETATM 192 X072 DMP B 1 -0.518 -7.763 6.517 1.00 0.00 H +HETATM 193 X073 DMP B 1 -2.169 -6.524 6.161 1.00 0.00 C +HETATM 194 X074 DMP B 1 -2.766 -7.132 6.835 1.00 0.00 H +HETATM 195 X075 DMP B 1 -2.694 -6.270 5.225 1.00 0.00 H +HETATM 196 X076 DMP B 1 -1.700 -5.309 6.890 1.00 0.00 C +HETATM 197 X077 DMP B 1 -1.059 -4.672 6.243 1.00 0.00 H +HETATM 198 X078 DMP B 1 -1.070 -5.715 7.686 1.00 0.00 H +HETATM 199 X079 DMP B 1 -2.841 -4.397 7.407 1.00 0.00 C +HETATM 200 X080 DMP B 1 -2.286 -3.499 7.525 1.00 0.00 H +HETATM 201 X081 DMP B 1 -3.143 -4.785 8.408 1.00 0.00 H +HETATM 202 X082 DMP B 1 -4.019 -4.254 6.463 1.00 0.00 C +HETATM 203 X083 DMP B 1 -4.882 -3.744 6.824 1.00 0.00 H +HETATM 204 X084 DMP B 1 -4.439 -5.204 6.307 1.00 0.00 H +HETATM 205 X085 DMP B 1 -3.691 -3.596 5.149 1.00 0.00 C +HETATM 206 X086 DMP B 1 -4.640 -3.470 4.647 1.00 0.00 H +HETATM 207 X087 DMP B 1 -2.989 -4.238 4.489 1.00 0.00 H +HETATM 208 X088 DMP B 1 -3.138 -2.130 5.299 1.00 0.00 C +HETATM 209 X089 DMP B 1 -2.100 -2.208 5.573 1.00 0.00 H +HETATM 210 X090 DMP B 1 -3.572 -1.560 6.053 1.00 0.00 H +HETATM 211 X091 DMP B 1 -3.043 -1.324 4.007 1.00 0.00 C +HETATM 212 X092 DMP B 1 -2.492 -1.977 3.374 1.00 0.00 H +HETATM 213 X093 DMP B 1 -2.380 -0.428 4.205 1.00 0.00 H +HETATM 214 X094 DMP B 1 -4.258 -0.718 3.352 1.00 0.00 C +HETATM 215 X095 DMP B 1 -3.941 -0.164 2.474 1.00 0.00 H +HETATM 216 X096 DMP B 1 -4.748 -0.012 4.026 1.00 0.00 H +HETATM 217 X097 DMP B 1 -5.387 -1.698 2.900 1.00 0.00 C +HETATM 218 X098 DMP B 1 -5.702 -1.326 1.968 1.00 0.00 H +HETATM 219 X099 DMP B 1 -5.130 -2.765 2.620 1.00 0.00 H +HETATM 220 X100 DMP B 1 -6.447 -1.788 3.944 1.00 0.00 C +HETATM 221 X101 DMP B 1 -6.909 -0.912 3.933 1.00 0.00 H +HETATM 222 X102 DMP B 1 -6.062 -1.808 4.977 1.00 0.00 H +HETATM 223 X103 DMP B 1 -7.485 -2.913 3.751 1.00 0.00 C +HETATM 224 X104 DMP B 1 -7.067 -3.771 4.335 1.00 0.00 H +HETATM 225 X105 DMP B 1 -8.365 -2.525 4.232 1.00 0.00 H +HETATM 226 X106 DMP B 1 -7.751 -3.314 2.357 1.00 0.00 C +HETATM 227 X107 DMP B 1 -8.833 -3.414 2.216 1.00 0.00 H +HETATM 228 X108 DMP B 1 -7.355 -2.565 1.671 1.00 0.00 H +TER 229 DMP B 1 +HETATM 230 X000 DMP C 1 2.455 4.931 -1.117 1.00 0.00 H +HETATM 231 X001 DMP C 1 2.052 3.999 -0.647 1.00 0.00 C +HETATM 232 X002 DMP C 1 2.971 3.376 -0.540 1.00 0.00 H +HETATM 233 X003 DMP C 1 1.771 4.358 0.320 1.00 0.00 H +HETATM 234 X004 DMP C 1 0.903 3.357 -1.396 1.00 0.00 C +HETATM 235 X005 DMP C 1 0.077 3.968 -1.159 1.00 0.00 H +HETATM 236 X006 DMP C 1 0.646 2.413 -0.969 1.00 0.00 H +HETATM 237 X007 DMP C 1 1.056 3.060 -2.815 1.00 0.00 C +HETATM 238 X008 DMP C 1 2.039 2.642 -2.998 1.00 0.00 H +HETATM 239 X009 DMP C 1 0.978 4.111 -3.208 1.00 0.00 H +HETATM 240 X010 DMP C 1 -0.052 2.149 -3.378 1.00 0.00 C +HETATM 241 X011 DMP C 1 -1.016 2.316 -2.946 1.00 0.00 H +HETATM 242 X012 DMP C 1 -0.110 2.411 -4.415 1.00 0.00 H +HETATM 243 X013 DMP C 1 0.286 0.691 -3.175 1.00 0.00 C +HETATM 244 X014 DMP C 1 0.854 0.459 -2.210 1.00 0.00 H +HETATM 245 X015 DMP C 1 1.053 0.526 -3.914 1.00 0.00 H +HETATM 246 X016 DMP C 1 -0.700 -0.341 -3.636 1.00 0.00 C +HETATM 247 X017 DMP C 1 -1.085 -0.068 -4.601 1.00 0.00 H +HETATM 248 X018 DMP C 1 -1.480 -0.369 -2.911 1.00 0.00 H +HETATM 249 X019 DMP C 1 -0.122 -1.718 -3.651 1.00 0.00 C +HETATM 250 X020 DMP C 1 -0.600 -2.366 -2.890 1.00 0.00 H +HETATM 251 X021 DMP C 1 1.002 -1.666 -3.511 1.00 0.00 H +HETATM 252 X022 DMP C 1 -0.168 -2.545 -4.974 1.00 0.00 C +HETATM 253 X023 DMP C 1 0.545 -3.374 -4.837 1.00 0.00 H +HETATM 254 X024 DMP C 1 -1.183 -2.879 -5.087 1.00 0.00 H +HETATM 255 X025 DMP C 1 0.201 -1.908 -6.286 1.00 0.00 C +HETATM 256 X026 DMP C 1 0.641 -2.598 -6.959 1.00 0.00 H +HETATM 257 X027 DMP C 1 0.923 -1.131 -6.097 1.00 0.00 H +HETATM 258 X028 DMP C 1 -0.977 -1.212 -7.026 1.00 0.00 C +HETATM 259 X029 DMP C 1 -1.105 -0.265 -6.587 1.00 0.00 H +HETATM 260 X030 DMP C 1 -1.903 -1.660 -6.783 1.00 0.00 H +HETATM 261 X031 DMP C 1 -0.914 -1.234 -8.557 1.00 0.00 C +HETATM 262 X032 DMP C 1 -1.063 -2.284 -8.898 1.00 0.00 H +HETATM 263 X033 DMP C 1 -1.836 -0.803 -8.891 1.00 0.00 H +HETATM 264 X034 DMP C 1 0.184 -0.398 -9.274 1.00 0.00 C +HETATM 265 X035 DMP C 1 0.029 -0.244 -10.319 1.00 0.00 H +HETATM 266 X036 DMP C 1 1.169 -0.943 -9.297 1.00 0.00 H +HETATM 267 X037 DMP C 1 0.444 0.993 -8.569 1.00 0.00 C +HETATM 268 X038 DMP C 1 0.807 0.932 -7.547 1.00 0.00 H +HETATM 269 X039 DMP C 1 1.323 1.348 -9.147 1.00 0.00 H +HETATM 270 X040 DMP C 1 -0.701 1.930 -8.874 1.00 0.00 C +HETATM 271 X041 DMP C 1 -0.913 2.513 -9.909 1.00 0.00 O +HETATM 272 X042 DMP C 1 -1.382 2.086 -7.732 1.00 0.00 O +HETATM 273 X043 DMP C 1 -2.642 2.777 -7.861 1.00 0.00 C +HETATM 274 X044 DMP C 1 -3.392 2.230 -8.474 1.00 0.00 H +HETATM 275 X045 DMP C 1 -2.509 3.715 -8.368 1.00 0.00 H +HETATM 276 X046 DMP C 1 -3.315 2.963 -6.492 1.00 0.00 C +HETATM 277 X047 DMP C 1 -4.331 3.390 -6.624 1.00 0.00 H +HETATM 278 X048 DMP C 1 -3.552 1.589 -5.849 1.00 0.00 C +HETATM 279 X049 DMP C 1 -2.700 0.939 -6.081 1.00 0.00 H +HETATM 280 X050 DMP C 1 -3.673 1.542 -4.762 1.00 0.00 H +HETATM 281 X051 DMP C 1 -4.693 1.138 -6.455 1.00 0.00 O +HETATM 282 X052 DMP C 1 -5.306 -0.273 -6.040 1.00 0.00 P +HETATM 283 X053 DMP C 1 -4.385 -1.201 -6.969 1.00 0.00 O +HETATM 284 X054 DMP C 1 -4.754 -2.549 -7.168 1.00 0.00 C +HETATM 285 X055 DMP C 1 -4.550 -2.754 -8.250 1.00 0.00 H +HETATM 286 X056 DMP C 1 -5.782 -2.752 -6.977 1.00 0.00 H +HETATM 287 X057 DMP C 1 -3.975 -3.617 -6.363 1.00 0.00 C +HETATM 288 X058 DMP C 1 -2.948 -3.855 -6.637 1.00 0.00 H +HETATM 289 X059 DMP C 1 -4.620 -4.873 -6.493 1.00 0.00 O +HETATM 290 X060 DMP C 1 -4.212 -5.373 -7.227 1.00 0.00 H +HETATM 291 X061 DMP C 1 -3.884 -3.199 -4.900 1.00 0.00 C +HETATM 292 X062 DMP C 1 -3.344 -2.256 -4.803 1.00 0.00 H +HETATM 293 X063 DMP C 1 -4.875 -3.033 -4.562 1.00 0.00 H +HETATM 294 X064 DMP C 1 -6.706 -0.385 -6.457 1.00 0.00 O +HETATM 295 X065 DMP C 1 -4.988 -0.574 -4.674 1.00 0.00 O +HETATM 296 X066 DMP C 1 -2.420 3.790 -5.745 1.00 0.00 O +HETATM 297 X067 DMP C 1 -3.031 4.525 -4.769 1.00 0.00 C +HETATM 298 X068 DMP C 1 -4.074 4.230 -4.228 1.00 0.00 O +HETATM 299 X069 DMP C 1 -3.169 -4.115 -4.110 1.00 0.00 O +HETATM 300 X070 DMP C 1 -3.047 -3.731 -3.179 1.00 0.00 H +HETATM 301 X071 DMP C 1 -3.208 2.153 5.547 1.00 0.00 H +HETATM 302 X072 DMP C 1 -2.737 2.210 4.526 1.00 0.00 C +HETATM 303 X073 DMP C 1 -1.989 1.525 4.241 1.00 0.00 H +HETATM 304 X074 DMP C 1 -3.565 1.978 3.943 1.00 0.00 H +HETATM 305 X075 DMP C 1 -2.238 3.624 4.431 1.00 0.00 C +HETATM 306 X076 DMP C 1 -1.395 3.683 5.115 1.00 0.00 H +HETATM 307 X077 DMP C 1 -2.937 4.346 4.654 1.00 0.00 H +HETATM 308 X078 DMP C 1 -2.003 4.047 2.989 1.00 0.00 C +HETATM 309 X079 DMP C 1 -1.256 3.459 2.440 1.00 0.00 H +HETATM 310 X080 DMP C 1 -2.910 3.830 2.467 1.00 0.00 H +HETATM 311 X081 DMP C 1 -1.551 5.522 2.915 1.00 0.00 C +HETATM 312 X082 DMP C 1 -2.393 6.174 2.688 1.00 0.00 H +HETATM 313 X083 DMP C 1 -1.291 5.788 3.932 1.00 0.00 H +HETATM 314 X084 DMP C 1 -0.248 5.716 2.107 1.00 0.00 C +HETATM 315 X085 DMP C 1 -0.456 5.305 1.135 1.00 0.00 H +HETATM 316 X086 DMP C 1 0.437 5.000 2.331 1.00 0.00 H +HETATM 317 X087 DMP C 1 0.389 7.212 2.112 1.00 0.00 C +HETATM 318 X088 DMP C 1 0.874 7.432 3.034 1.00 0.00 H +HETATM 319 X089 DMP C 1 -0.421 7.979 1.840 1.00 0.00 H +HETATM 320 X090 DMP C 1 1.540 7.454 1.119 1.00 0.00 C +HETATM 321 X091 DMP C 1 2.105 6.561 0.883 1.00 0.00 H +HETATM 322 X092 DMP C 1 2.273 8.136 1.471 1.00 0.00 H +HETATM 323 X093 DMP C 1 1.060 8.070 -0.212 1.00 0.00 C +HETATM 324 X094 DMP C 1 2.004 8.278 -0.727 1.00 0.00 H +HETATM 325 X095 DMP C 1 0.693 9.060 0.040 1.00 0.00 H +HETATM 326 X096 DMP C 1 0.069 7.255 -0.971 1.00 0.00 C +HETATM 327 X097 DMP C 1 -0.869 7.403 -0.526 1.00 0.00 H +HETATM 328 X098 DMP C 1 0.391 6.217 -0.766 1.00 0.00 H +HETATM 329 X099 DMP C 1 0.157 7.594 -2.351 1.00 0.00 C +HETATM 330 X100 DMP C 1 1.019 7.088 -2.875 1.00 0.00 H +HETATM 331 X101 DMP C 1 0.540 8.630 -2.410 1.00 0.00 H +HETATM 332 X102 DMP C 1 -1.098 7.308 -3.129 1.00 0.00 C +HETATM 333 X103 DMP C 1 -1.084 7.990 -3.976 1.00 0.00 H +HETATM 334 X104 DMP C 1 -2.012 7.670 -2.580 1.00 0.00 H +HETATM 335 X105 DMP C 1 -1.321 5.866 -3.463 1.00 0.00 C +HETATM 336 X106 DMP C 1 -0.357 5.417 -3.805 1.00 0.00 H +HETATM 337 X107 DMP C 1 -1.668 5.487 -2.509 1.00 0.00 H +HETATM 338 X108 DMP C 1 -2.332 5.833 -4.587 1.00 0.00 C +HETATM 339 X109 DMP C 1 -3.102 6.604 -4.477 1.00 0.00 H +HETATM 340 X110 DMP C 1 -1.804 5.996 -5.486 1.00 0.00 H +TER 341 DMP C 1 +HETATM 342 X000 DMP D 1 3.449 1.965 2.823 1.00 0.00 H +HETATM 343 X001 DMP D 1 4.435 1.677 3.219 1.00 0.00 C +HETATM 344 X002 DMP D 1 5.048 1.164 2.440 1.00 0.00 H +HETATM 345 X003 DMP D 1 4.939 2.613 3.468 1.00 0.00 H +HETATM 346 X004 DMP D 1 4.272 0.782 4.388 1.00 0.00 C +HETATM 347 X005 DMP D 1 3.447 1.027 4.955 1.00 0.00 H +HETATM 348 X006 DMP D 1 5.171 0.871 5.049 1.00 0.00 H +HETATM 349 X007 DMP D 1 4.171 -0.741 3.882 1.00 0.00 C +HETATM 350 X008 DMP D 1 3.749 -0.973 2.894 1.00 0.00 H +HETATM 351 X009 DMP D 1 5.133 -1.204 3.798 1.00 0.00 H +HETATM 352 X010 DMP D 1 3.441 -1.541 4.876 1.00 0.00 C +HETATM 353 X011 DMP D 1 2.416 -1.134 5.091 1.00 0.00 H +HETATM 354 X012 DMP D 1 3.930 -1.560 5.853 1.00 0.00 H +HETATM 355 X013 DMP D 1 3.296 -3.072 4.365 1.00 0.00 C +HETATM 356 X014 DMP D 1 3.265 -3.680 5.275 1.00 0.00 H +HETATM 357 X015 DMP D 1 4.222 -3.414 3.902 1.00 0.00 H +HETATM 358 X016 DMP D 1 2.122 -3.429 3.435 1.00 0.00 C +HETATM 359 X017 DMP D 1 2.398 -4.331 2.839 1.00 0.00 H +HETATM 360 X018 DMP D 1 2.030 -2.642 2.637 1.00 0.00 H +HETATM 361 X019 DMP D 1 0.784 -3.600 4.127 1.00 0.00 C +HETATM 362 X020 DMP D 1 0.677 -2.682 4.736 1.00 0.00 H +HETATM 363 X021 DMP D 1 0.735 -4.403 4.761 1.00 0.00 H +HETATM 364 X022 DMP D 1 -0.446 -3.642 3.268 1.00 0.00 C +HETATM 365 X023 DMP D 1 -1.300 -3.546 3.887 1.00 0.00 H +HETATM 366 X024 DMP D 1 -0.593 -2.968 2.394 1.00 0.00 H +HETATM 367 X025 DMP D 1 -0.629 -5.028 2.655 1.00 0.00 C +HETATM 368 X026 DMP D 1 -0.940 -5.729 3.475 1.00 0.00 H +HETATM 369 X027 DMP D 1 0.315 -5.410 2.264 1.00 0.00 H +HETATM 370 X028 DMP D 1 -1.682 -5.213 1.506 1.00 0.00 C +HETATM 371 X029 DMP D 1 -2.525 -4.499 1.595 1.00 0.00 H +HETATM 372 X030 DMP D 1 -1.243 -4.894 0.571 1.00 0.00 H +HETATM 373 X031 DMP D 1 -2.297 -6.556 1.367 1.00 0.00 C +HETATM 374 X032 DMP D 1 -3.221 -6.479 0.798 1.00 0.00 H +HETATM 375 X033 DMP D 1 -2.793 -6.916 2.314 1.00 0.00 H +HETATM 376 X034 DMP D 1 -1.378 -7.594 0.714 1.00 0.00 C +HETATM 377 X035 DMP D 1 -0.303 -7.496 1.058 1.00 0.00 H +HETATM 378 X036 DMP D 1 -1.552 -8.599 1.036 1.00 0.00 H +HETATM 379 X037 DMP D 1 -1.545 -7.676 -0.767 1.00 0.00 C +HETATM 380 X038 DMP D 1 -0.831 -8.331 -1.206 1.00 0.00 H +HETATM 381 X039 DMP D 1 -2.490 -8.203 -0.910 1.00 0.00 H +HETATM 382 X040 DMP D 1 -1.674 -6.394 -1.587 1.00 0.00 C +HETATM 383 X041 DMP D 1 -2.723 -5.966 -2.054 1.00 0.00 O +HETATM 384 X042 DMP D 1 -0.547 -5.635 -1.680 1.00 0.00 O +HETATM 385 X043 DMP D 1 0.777 -6.133 -1.246 1.00 0.00 C +HETATM 386 X044 DMP D 1 0.864 -7.216 -1.521 1.00 0.00 H +HETATM 387 X045 DMP D 1 0.719 -6.006 -0.201 1.00 0.00 H +HETATM 388 X046 DMP D 1 1.961 -5.327 -1.753 1.00 0.00 C +HETATM 389 X047 DMP D 1 2.732 -5.341 -0.959 1.00 0.00 H +HETATM 390 X048 DMP D 1 2.632 -5.709 -3.069 1.00 0.00 C +HETATM 391 X049 DMP D 1 3.277 -6.570 -2.908 1.00 0.00 H +HETATM 392 X050 DMP D 1 3.326 -4.899 -3.303 1.00 0.00 H +HETATM 393 X051 DMP D 1 1.722 -6.076 -4.113 1.00 0.00 O +HETATM 394 X052 DMP D 1 1.168 -7.612 -4.232 1.00 0.00 P +HETATM 395 X053 DMP D 1 0.891 -7.742 -5.824 1.00 0.00 O +HETATM 396 X054 DMP D 1 0.504 -6.687 -6.670 1.00 0.00 C +HETATM 397 X055 DMP D 1 0.533 -7.142 -7.727 1.00 0.00 H +HETATM 398 X056 DMP D 1 1.261 -5.871 -6.603 1.00 0.00 H +HETATM 399 X057 DMP D 1 -0.839 -5.913 -6.408 1.00 0.00 C +HETATM 400 X058 DMP D 1 -1.023 -5.036 -7.036 1.00 0.00 H +HETATM 401 X059 DMP D 1 -0.966 -5.517 -4.919 1.00 0.00 N +HETATM 402 X060 DMP D 1 -1.900 -5.012 -4.768 1.00 0.00 H +HETATM 403 X061 DMP D 1 -0.941 -6.409 -4.383 1.00 0.00 H +HETATM 404 X062 DMP D 1 -0.163 -4.980 -4.691 1.00 0.00 H +HETATM 405 X063 DMP D 1 -1.975 -6.768 -6.923 1.00 0.00 C +HETATM 406 X064 DMP D 1 -0.146 -7.616 -3.556 1.00 0.00 O +HETATM 407 X065 DMP D 1 2.303 -8.460 -3.695 1.00 0.00 O +HETATM 408 X066 DMP D 1 1.639 -3.908 -1.765 1.00 0.00 O +HETATM 409 X067 DMP D 1 1.476 -3.238 -0.579 1.00 0.00 C +HETATM 410 X068 DMP D 1 1.444 -3.890 0.406 1.00 0.00 O +HETATM 411 X069 DMP D 1 -2.514 -7.577 -6.186 1.00 0.00 O +HETATM 412 X070 DMP D 1 -2.727 -6.206 -7.728 1.00 0.00 O +HETATM 413 X071 DMP D 1 2.048 -4.169 7.327 1.00 0.00 H +HETATM 414 X072 DMP D 1 2.259 -3.531 8.198 1.00 0.00 C +HETATM 415 X073 DMP D 1 3.344 -3.473 8.340 1.00 0.00 H +HETATM 416 X074 DMP D 1 1.905 -4.059 9.105 1.00 0.00 H +HETATM 417 X075 DMP D 1 1.414 -2.341 7.897 1.00 0.00 C +HETATM 418 X076 DMP D 1 0.347 -2.667 7.758 1.00 0.00 H +HETATM 419 X077 DMP D 1 1.620 -1.940 6.913 1.00 0.00 H +HETATM 420 X078 DMP D 1 1.360 -1.177 8.876 1.00 0.00 C +HETATM 421 X079 DMP D 1 2.293 -0.857 9.153 1.00 0.00 H +HETATM 422 X080 DMP D 1 0.960 -1.497 9.802 1.00 0.00 H +HETATM 423 X081 DMP D 1 0.410 -0.071 8.507 1.00 0.00 C +HETATM 424 X082 DMP D 1 -0.399 -0.325 7.905 1.00 0.00 H +HETATM 425 X083 DMP D 1 -0.025 0.227 9.431 1.00 0.00 H +HETATM 426 X084 DMP D 1 1.110 1.166 7.908 1.00 0.00 C +HETATM 427 X085 DMP D 1 0.383 2.001 7.990 1.00 0.00 H +HETATM 428 X086 DMP D 1 1.969 1.459 8.495 1.00 0.00 H +HETATM 429 X087 DMP D 1 1.545 1.107 6.518 1.00 0.00 C +HETATM 430 X088 DMP D 1 2.027 0.168 6.456 1.00 0.00 H +HETATM 431 X089 DMP D 1 2.218 1.907 6.247 1.00 0.00 H +HETATM 432 X090 DMP D 1 0.398 1.185 5.529 1.00 0.00 C +HETATM 433 X091 DMP D 1 -0.369 1.891 5.872 1.00 0.00 H +HETATM 434 X092 DMP D 1 -0.127 0.245 5.367 1.00 0.00 H +HETATM 435 X093 DMP D 1 0.775 1.637 4.074 1.00 0.00 C +HETATM 436 X094 DMP D 1 1.706 2.171 4.130 1.00 0.00 H +HETATM 437 X095 DMP D 1 -0.061 2.184 3.696 1.00 0.00 H +HETATM 438 X096 DMP D 1 1.025 0.613 2.979 1.00 0.00 C +HETATM 439 X097 DMP D 1 0.273 -0.102 3.086 1.00 0.00 H +HETATM 440 X098 DMP D 1 1.960 0.138 3.203 1.00 0.00 H +HETATM 441 X099 DMP D 1 0.958 1.172 1.527 1.00 0.00 C +HETATM 442 X100 DMP D 1 1.205 2.225 1.455 1.00 0.00 H +HETATM 443 X101 DMP D 1 -0.120 1.192 1.194 1.00 0.00 H +HETATM 444 X102 DMP D 1 1.933 0.417 0.624 1.00 0.00 C +HETATM 445 X103 DMP D 1 2.935 0.638 1.014 1.00 0.00 H +HETATM 446 X104 DMP D 1 1.931 0.811 -0.366 1.00 0.00 H +HETATM 447 X105 DMP D 1 1.704 -1.079 0.653 1.00 0.00 C +HETATM 448 X106 DMP D 1 2.590 -1.473 1.169 1.00 0.00 H +HETATM 449 X107 DMP D 1 0.817 -1.372 1.327 1.00 0.00 H +HETATM 450 X108 DMP D 1 1.434 -1.736 -0.676 1.00 0.00 C +HETATM 451 X109 DMP D 1 0.494 -1.467 -1.078 1.00 0.00 H +HETATM 452 X110 DMP D 1 2.183 -1.469 -1.416 1.00 0.00 H +TER 453 DMP D 1 +HETATM 454 X000 DOP E 1 4.915 -3.256 0.410 1.00 0.00 C +HETATM 455 X001 DOP E 1 3.941 -3.355 0.797 1.00 0.00 H +HETATM 456 X002 DOP E 1 5.403 -4.190 0.492 1.00 0.00 H +HETATM 457 X003 DOP E 1 5.521 -2.169 1.192 1.00 0.00 C +HETATM 458 X004 DOP E 1 5.512 -2.494 2.267 1.00 0.00 H +HETATM 459 X005 DOP E 1 4.830 -1.345 1.171 1.00 0.00 H +HETATM 460 X006 DOP E 1 6.928 -1.660 0.927 1.00 0.00 C +HETATM 461 X007 DOP E 1 7.501 -2.569 0.903 1.00 0.00 H +HETATM 462 X008 DOP E 1 6.923 -1.256 -0.036 1.00 0.00 H +HETATM 463 X009 DOP E 1 7.541 -0.668 1.941 1.00 0.00 C +HETATM 464 X010 DOP E 1 6.954 -0.685 2.952 1.00 0.00 H +HETATM 465 X011 DOP E 1 8.502 -0.969 2.258 1.00 0.00 H +HETATM 466 X012 DOP E 1 7.548 0.806 1.399 1.00 0.00 C +HETATM 467 X013 DOP E 1 8.132 0.949 0.469 1.00 0.00 H +HETATM 468 X014 DOP E 1 6.582 0.850 0.953 1.00 0.00 H +HETATM 469 X015 DOP E 1 7.771 1.896 2.446 1.00 0.00 C +HETATM 470 X016 DOP E 1 6.852 2.339 2.798 1.00 0.00 H +HETATM 471 X017 DOP E 1 8.202 1.475 3.338 1.00 0.00 H +HETATM 472 X018 DOP E 1 8.687 3.072 2.034 1.00 0.00 C +HETATM 473 X019 DOP E 1 9.055 3.568 2.954 1.00 0.00 H +HETATM 474 X020 DOP E 1 9.553 2.559 1.617 1.00 0.00 H +HETATM 475 X021 DOP E 1 8.102 3.831 0.969 1.00 0.00 C +HETATM 476 X022 DOP E 1 8.464 3.658 -0.015 1.00 0.00 H +HETATM 477 X023 DOP E 1 7.190 4.759 1.238 1.00 0.00 C +HETATM 478 X024 DOP E 1 6.826 5.394 0.371 1.00 0.00 H +HETATM 479 X025 DOP E 1 6.544 5.289 2.544 1.00 0.00 C +HETATM 480 X026 DOP E 1 7.032 4.690 3.293 1.00 0.00 H +HETATM 481 X027 DOP E 1 6.840 6.342 2.655 1.00 0.00 H +HETATM 482 X028 DOP E 1 5.072 5.278 2.531 1.00 0.00 C +HETATM 483 X029 DOP E 1 4.896 6.019 1.757 1.00 0.00 H +HETATM 484 X030 DOP E 1 4.586 4.356 2.252 1.00 0.00 H +HETATM 485 X031 DOP E 1 4.422 5.695 3.827 1.00 0.00 C +HETATM 486 X032 DOP E 1 4.993 5.399 4.694 1.00 0.00 H +HETATM 487 X033 DOP E 1 4.421 6.797 3.744 1.00 0.00 H +HETATM 488 X034 DOP E 1 3.002 5.170 4.059 1.00 0.00 C +HETATM 489 X035 DOP E 1 2.339 5.542 3.225 1.00 0.00 H +HETATM 490 X036 DOP E 1 2.963 4.064 3.967 1.00 0.00 H +HETATM 491 X037 DOP E 1 2.401 5.742 5.434 1.00 0.00 C +HETATM 492 X038 DOP E 1 2.940 5.548 6.341 1.00 0.00 H +HETATM 493 X039 DOP E 1 2.402 6.839 5.520 1.00 0.00 H +HETATM 494 X040 DOP E 1 0.977 5.189 5.644 1.00 0.00 C +HETATM 495 X041 DOP E 1 0.455 5.376 4.732 1.00 0.00 H +HETATM 496 X042 DOP E 1 1.148 4.095 5.552 1.00 0.00 H +HETATM 497 X043 DOP E 1 0.310 5.692 6.890 1.00 0.00 C +HETATM 498 X044 DOP E 1 0.318 6.806 6.823 1.00 0.00 H +HETATM 499 X045 DOP E 1 -0.688 5.280 6.795 1.00 0.00 H +HETATM 500 X046 DOP E 1 0.893 5.203 8.232 1.00 0.00 C +HETATM 501 X047 DOP E 1 0.381 5.533 9.106 1.00 0.00 H +HETATM 502 X048 DOP E 1 1.960 5.474 8.285 1.00 0.00 H +HETATM 503 X049 DOP E 1 0.773 4.094 8.205 1.00 0.00 H +HETATM 504 X050 DOP E 1 4.887 -2.852 -1.035 1.00 0.00 C +HETATM 505 X051 DOP E 1 4.814 -3.731 -1.903 1.00 0.00 O +HETATM 506 X052 DOP E 1 4.743 -1.525 -1.295 1.00 0.00 O +HETATM 507 X053 DOP E 1 4.681 -1.124 -2.695 1.00 0.00 C +HETATM 508 X054 DOP E 1 5.689 -1.012 -3.090 1.00 0.00 H +HETATM 509 X055 DOP E 1 3.993 -1.785 -3.326 1.00 0.00 H +HETATM 510 X056 DOP E 1 3.909 0.218 -2.765 1.00 0.00 C +HETATM 511 X057 DOP E 1 2.887 0.071 -2.532 1.00 0.00 H +HETATM 512 X058 DOP E 1 3.993 0.783 -4.172 1.00 0.00 C +HETATM 513 X059 DOP E 1 5.024 0.894 -4.471 1.00 0.00 H +HETATM 514 X060 DOP E 1 3.573 1.786 -4.214 1.00 0.00 H +HETATM 515 X061 DOP E 1 3.271 0.039 -5.125 1.00 0.00 O +HETATM 516 X062 DOP E 1 3.864 -0.063 -6.546 1.00 0.00 P +HETATM 517 X063 DOP E 1 3.471 1.217 -7.235 1.00 0.00 O +HETATM 518 X064 DOP E 1 3.099 0.595 -7.899 1.00 0.00 H +HETATM 519 X065 DOP E 1 5.312 -0.351 -6.449 1.00 0.00 O +HETATM 520 X066 DOP E 1 3.091 -0.837 -7.430 1.00 0.00 O +HETATM 521 X067 DOP E 1 4.312 1.240 -1.752 1.00 0.00 O +HETATM 522 X068 DOP E 1 5.593 1.705 -1.808 1.00 0.00 C +HETATM 523 X069 DOP E 1 6.540 1.201 -2.427 1.00 0.00 O +HETATM 524 X070 DOP E 1 5.745 3.059 -1.162 1.00 0.00 C +HETATM 525 X071 DOP E 1 6.767 3.181 -0.966 1.00 0.00 H +HETATM 526 X072 DOP E 1 5.286 3.125 -0.210 1.00 0.00 H +HETATM 527 X073 DOP E 1 5.161 4.108 -2.121 1.00 0.00 C +HETATM 528 X074 DOP E 1 4.148 3.941 -2.327 1.00 0.00 H +HETATM 529 X075 DOP E 1 5.703 3.915 -3.054 1.00 0.00 H +HETATM 530 X076 DOP E 1 5.190 5.574 -1.634 1.00 0.00 C +HETATM 531 X077 DOP E 1 4.810 5.459 -0.609 1.00 0.00 H +HETATM 532 X078 DOP E 1 6.169 6.002 -1.440 1.00 0.00 H +HETATM 533 X079 DOP E 1 4.339 6.580 -2.402 1.00 0.00 C +HETATM 534 X080 DOP E 1 3.373 6.632 -2.041 1.00 0.00 H +HETATM 535 X081 DOP E 1 4.857 7.482 -2.154 1.00 0.00 H +HETATM 536 X082 DOP E 1 4.326 6.393 -3.917 1.00 0.00 C +HETATM 537 X083 DOP E 1 5.231 5.878 -4.283 1.00 0.00 H +HETATM 538 X084 DOP E 1 4.132 7.416 -4.356 1.00 0.00 H +HETATM 539 X085 DOP E 1 3.084 5.531 -4.421 1.00 0.00 C +HETATM 540 X086 DOP E 1 2.925 4.636 -3.790 1.00 0.00 H +HETATM 541 X087 DOP E 1 2.132 6.063 -4.298 1.00 0.00 H +HETATM 542 X088 DOP E 1 3.306 4.884 -5.780 1.00 0.00 C +HETATM 543 X089 DOP E 1 3.261 5.629 -6.601 1.00 0.00 H +HETATM 544 X090 DOP E 1 4.156 4.312 -5.711 1.00 0.00 H +HETATM 545 X091 DOP E 1 2.097 4.084 -5.877 1.00 0.00 C +HETATM 546 X092 DOP E 1 2.105 3.302 -5.096 1.00 0.00 H +HETATM 547 X093 DOP E 1 1.007 4.275 -6.635 1.00 0.00 C +HETATM 548 X094 DOP E 1 0.131 3.609 -6.490 1.00 0.00 H +HETATM 549 X095 DOP E 1 0.939 5.078 -7.836 1.00 0.00 C +HETATM 550 X096 DOP E 1 1.966 5.412 -8.195 1.00 0.00 H +HETATM 551 X097 DOP E 1 0.674 4.488 -8.693 1.00 0.00 H +HETATM 552 X098 DOP E 1 -0.054 6.209 -7.580 1.00 0.00 C +HETATM 553 X099 DOP E 1 -0.105 6.715 -8.545 1.00 0.00 H +HETATM 554 X100 DOP E 1 -1.058 5.885 -7.488 1.00 0.00 H +HETATM 555 X101 DOP E 1 0.452 7.215 -6.601 1.00 0.00 C +HETATM 556 X102 DOP E 1 0.236 7.009 -5.520 1.00 0.00 H +HETATM 557 X103 DOP E 1 1.501 7.167 -6.832 1.00 0.00 H +HETATM 558 X104 DOP E 1 -0.110 8.643 -6.793 1.00 0.00 C +HETATM 559 X105 DOP E 1 0.357 8.927 -7.711 1.00 0.00 H +HETATM 560 X106 DOP E 1 -1.197 8.641 -6.978 1.00 0.00 H +HETATM 561 X107 DOP E 1 0.395 9.629 -5.753 1.00 0.00 C +HETATM 562 X108 DOP E 1 0.285 10.661 -6.060 1.00 0.00 H +HETATM 563 X109 DOP E 1 -0.326 9.601 -4.915 1.00 0.00 H +HETATM 564 X110 DOP E 1 1.720 9.408 -5.006 1.00 0.00 C +HETATM 565 X111 DOP E 1 1.681 9.998 -4.107 1.00 0.00 H +HETATM 566 X112 DOP E 1 1.885 8.345 -4.655 1.00 0.00 H +HETATM 567 X113 DOP E 1 2.984 9.989 -5.670 1.00 0.00 C +HETATM 568 X114 DOP E 1 2.796 10.940 -6.162 1.00 0.00 H +HETATM 569 X115 DOP E 1 3.757 10.215 -4.936 1.00 0.00 H +HETATM 570 X116 DOP E 1 3.668 9.075 -6.652 1.00 0.00 C +HETATM 571 X117 DOP E 1 3.072 8.802 -7.513 1.00 0.00 H +HETATM 572 X118 DOP E 1 3.875 8.092 -6.213 1.00 0.00 H +HETATM 573 X119 DOP E 1 4.629 9.423 -7.085 1.00 0.00 H +TER 574 DOP E 1 +HETATM 575 X000 DOP F 1 2.684 -7.124 1.738 1.00 0.00 C +HETATM 576 X001 DOP F 1 1.676 -7.290 1.493 1.00 0.00 H +HETATM 577 X002 DOP F 1 2.691 -6.075 1.380 1.00 0.00 H +HETATM 578 X003 DOP F 1 2.923 -7.299 3.212 1.00 0.00 C +HETATM 579 X004 DOP F 1 2.018 -7.044 3.786 1.00 0.00 H +HETATM 580 X005 DOP F 1 2.970 -8.391 3.387 1.00 0.00 H +HETATM 581 X006 DOP F 1 4.139 -6.510 3.730 1.00 0.00 C +HETATM 582 X007 DOP F 1 3.916 -5.407 3.734 1.00 0.00 H +HETATM 583 X008 DOP F 1 4.314 -6.766 4.811 1.00 0.00 H +HETATM 584 X009 DOP F 1 5.458 -6.696 2.968 1.00 0.00 C +HETATM 585 X010 DOP F 1 5.557 -7.718 2.636 1.00 0.00 H +HETATM 586 X011 DOP F 1 5.427 -6.122 2.084 1.00 0.00 H +HETATM 587 X012 DOP F 1 6.731 -6.292 3.812 1.00 0.00 C +HETATM 588 X013 DOP F 1 6.693 -6.634 4.816 1.00 0.00 H +HETATM 589 X014 DOP F 1 7.565 -6.805 3.358 1.00 0.00 H +HETATM 590 X015 DOP F 1 7.012 -4.815 3.765 1.00 0.00 C +HETATM 591 X016 DOP F 1 7.020 -4.449 2.703 1.00 0.00 H +HETATM 592 X017 DOP F 1 6.221 -4.223 4.152 1.00 0.00 H +HETATM 593 X018 DOP F 1 8.271 -4.402 4.487 1.00 0.00 C +HETATM 594 X019 DOP F 1 8.118 -4.560 5.533 1.00 0.00 H +HETATM 595 X020 DOP F 1 9.115 -5.057 4.139 1.00 0.00 H +HETATM 596 X021 DOP F 1 8.582 -2.984 4.170 1.00 0.00 C +HETATM 597 X022 DOP F 1 8.611 -2.752 3.140 1.00 0.00 H +HETATM 598 X023 DOP F 1 8.490 -1.892 4.960 1.00 0.00 C +HETATM 599 X024 DOP F 1 8.687 -0.983 4.436 1.00 0.00 H +HETATM 600 X025 DOP F 1 8.262 -1.885 6.432 1.00 0.00 C +HETATM 601 X026 DOP F 1 8.496 -2.917 6.920 1.00 0.00 H +HETATM 602 X027 DOP F 1 8.823 -1.136 6.919 1.00 0.00 H +HETATM 603 X028 DOP F 1 6.781 -1.611 6.605 1.00 0.00 C +HETATM 604 X029 DOP F 1 6.484 -0.812 5.910 1.00 0.00 H +HETATM 605 X030 DOP F 1 6.140 -2.450 6.266 1.00 0.00 H +HETATM 606 X031 DOP F 1 6.450 -1.206 8.043 1.00 0.00 C +HETATM 607 X032 DOP F 1 6.500 -2.133 8.668 1.00 0.00 H +HETATM 608 X033 DOP F 1 7.238 -0.619 8.539 1.00 0.00 H +HETATM 609 X034 DOP F 1 5.082 -0.519 8.123 1.00 0.00 C +HETATM 610 X035 DOP F 1 4.881 0.004 7.132 1.00 0.00 H +HETATM 611 X036 DOP F 1 4.154 -1.145 8.197 1.00 0.00 H +HETATM 612 X037 DOP F 1 4.833 0.454 9.315 1.00 0.00 C +HETATM 613 X038 DOP F 1 3.733 0.552 9.329 1.00 0.00 H +HETATM 614 X039 DOP F 1 5.163 0.068 10.207 1.00 0.00 H +HETATM 615 X040 DOP F 1 5.337 1.919 9.091 1.00 0.00 C +HETATM 616 X041 DOP F 1 5.067 2.548 9.957 1.00 0.00 H +HETATM 617 X042 DOP F 1 6.431 1.954 9.131 1.00 0.00 H +HETATM 618 X043 DOP F 1 4.829 2.630 7.844 1.00 0.00 C +HETATM 619 X044 DOP F 1 3.993 2.066 7.350 1.00 0.00 H +HETATM 620 X045 DOP F 1 4.429 3.548 8.132 1.00 0.00 H +HETATM 621 X046 DOP F 1 5.899 2.959 6.847 1.00 0.00 C +HETATM 622 X047 DOP F 1 6.476 2.120 6.526 1.00 0.00 H +HETATM 623 X048 DOP F 1 6.545 3.705 7.300 1.00 0.00 H +HETATM 624 X049 DOP F 1 5.460 3.443 5.977 1.00 0.00 H +HETATM 625 X050 DOP F 1 3.645 -7.973 0.910 1.00 0.00 C +HETATM 626 X051 DOP F 1 3.896 -9.101 1.141 1.00 0.00 O +HETATM 627 X052 DOP F 1 4.285 -7.258 0.034 1.00 0.00 O +HETATM 628 X053 DOP F 1 5.177 -7.936 -0.846 1.00 0.00 C +HETATM 629 X054 DOP F 1 4.621 -8.506 -1.653 1.00 0.00 H +HETATM 630 X055 DOP F 1 5.795 -8.628 -0.272 1.00 0.00 H +HETATM 631 X056 DOP F 1 6.005 -6.788 -1.434 1.00 0.00 C +HETATM 632 X057 DOP F 1 5.627 -5.798 -1.266 1.00 0.00 H +HETATM 633 X058 DOP F 1 6.292 -6.992 -2.946 1.00 0.00 C +HETATM 634 X059 DOP F 1 5.387 -7.246 -3.343 1.00 0.00 H +HETATM 635 X060 DOP F 1 7.143 -7.672 -3.196 1.00 0.00 H +HETATM 636 X061 DOP F 1 6.522 -5.784 -3.681 1.00 0.00 O +HETATM 637 X062 DOP F 1 7.935 -5.257 -4.217 1.00 0.00 P +HETATM 638 X063 DOP F 1 7.740 -3.664 -4.138 1.00 0.00 O +HETATM 639 X064 DOP F 1 7.055 -3.034 -5.219 1.00 0.00 C +HETATM 640 X065 DOP F 1 7.317 -3.365 -6.231 1.00 0.00 H +HETATM 641 X066 DOP F 1 7.327 -1.961 -5.170 1.00 0.00 H +HETATM 642 X067 DOP F 1 5.542 -3.135 -5.021 1.00 0.00 C +HETATM 643 X068 DOP F 1 5.269 -2.041 -5.099 1.00 0.00 H +HETATM 644 X069 DOP F 1 5.241 -3.570 -4.109 1.00 0.00 H +HETATM 645 X070 DOP F 1 4.661 -3.749 -6.082 1.00 0.00 N +HETATM 646 X071 DOP F 1 4.786 -5.261 -6.071 1.00 0.00 C +HETATM 647 X072 DOP F 1 4.111 -5.785 -6.772 1.00 0.00 H +HETATM 648 X073 DOP F 1 4.582 -5.645 -5.012 1.00 0.00 H +HETATM 649 X074 DOP F 1 5.791 -5.574 -6.330 1.00 0.00 H +HETATM 650 X075 DOP F 1 3.201 -3.443 -5.814 1.00 0.00 C +HETATM 651 X076 DOP F 1 2.970 -3.722 -4.757 1.00 0.00 H +HETATM 652 X077 DOP F 1 3.108 -2.344 -5.957 1.00 0.00 H +HETATM 653 X078 DOP F 1 2.460 -3.831 -6.493 1.00 0.00 H +HETATM 654 X079 DOP F 1 5.050 -3.261 -7.404 1.00 0.00 C +HETATM 655 X080 DOP F 1 6.034 -3.648 -7.622 1.00 0.00 H +HETATM 656 X081 DOP F 1 5.034 -2.212 -7.255 1.00 0.00 H +HETATM 657 X082 DOP F 1 4.280 -3.534 -8.151 1.00 0.00 H +HETATM 658 X083 DOP F 1 7.935 -5.632 -5.630 1.00 0.00 O +HETATM 659 X084 DOP F 1 8.892 -5.857 -3.220 1.00 0.00 O +HETATM 660 X085 DOP F 1 7.261 -6.904 -0.672 1.00 0.00 O +HETATM 661 X086 DOP F 1 8.025 -5.767 -0.608 1.00 0.00 C +HETATM 662 X087 DOP F 1 7.581 -4.586 -0.532 1.00 0.00 O +HETATM 663 X088 DOP F 1 9.437 -6.041 -0.114 1.00 0.00 C +HETATM 664 X089 DOP F 1 9.832 -6.938 -0.661 1.00 0.00 H +HETATM 665 X090 DOP F 1 9.371 -6.326 0.902 1.00 0.00 H +HETATM 666 X091 DOP F 1 10.460 -4.997 -0.312 1.00 0.00 C +HETATM 667 X092 DOP F 1 10.371 -4.449 -1.240 1.00 0.00 H +HETATM 668 X093 DOP F 1 11.451 -5.434 -0.320 1.00 0.00 H +HETATM 669 X094 DOP F 1 10.429 -4.004 0.766 1.00 0.00 C +HETATM 670 X095 DOP F 1 9.442 -3.681 0.965 1.00 0.00 H +HETATM 671 X096 DOP F 1 10.817 -4.507 1.735 1.00 0.00 H +HETATM 672 X097 DOP F 1 11.392 -2.809 0.624 1.00 0.00 C +HETATM 673 X098 DOP F 1 12.425 -3.265 0.621 1.00 0.00 H +HETATM 674 X099 DOP F 1 11.349 -2.297 1.610 1.00 0.00 H +HETATM 675 X100 DOP F 1 11.298 -1.899 -0.696 1.00 0.00 C +HETATM 676 X101 DOP F 1 12.159 -1.255 -0.713 1.00 0.00 H +HETATM 677 X102 DOP F 1 11.198 -2.443 -1.676 1.00 0.00 H +HETATM 678 X103 DOP F 1 10.020 -1.060 -0.579 1.00 0.00 C +HETATM 679 X104 DOP F 1 9.175 -1.654 -0.723 1.00 0.00 H +HETATM 680 X105 DOP F 1 9.884 -0.618 0.423 1.00 0.00 H +HETATM 681 X106 DOP F 1 9.901 0.054 -1.601 1.00 0.00 C +HETATM 682 X107 DOP F 1 10.063 -0.285 -2.609 1.00 0.00 H +HETATM 683 X108 DOP F 1 8.798 0.303 -1.582 1.00 0.00 H +HETATM 684 X109 DOP F 1 10.640 1.323 -1.162 1.00 0.00 C +HETATM 685 X110 DOP F 1 11.314 1.198 -0.306 1.00 0.00 H +HETATM 686 X111 DOP F 1 10.291 2.559 -1.626 1.00 0.00 C +HETATM 687 X112 DOP F 1 10.786 3.462 -1.176 1.00 0.00 H +HETATM 688 X113 DOP F 1 9.536 2.765 -2.860 1.00 0.00 C +HETATM 689 X114 DOP F 1 9.375 1.889 -3.461 1.00 0.00 H +HETATM 690 X115 DOP F 1 8.462 2.953 -2.592 1.00 0.00 H +HETATM 691 X116 DOP F 1 10.262 3.734 -3.660 1.00 0.00 C +HETATM 692 X117 DOP F 1 10.436 4.560 -2.938 1.00 0.00 H +HETATM 693 X118 DOP F 1 11.233 3.497 -4.031 1.00 0.00 H +HETATM 694 X119 DOP F 1 9.426 4.075 -4.957 1.00 0.00 C +HETATM 695 X120 DOP F 1 9.881 5.037 -5.270 1.00 0.00 H +HETATM 696 X121 DOP F 1 9.843 3.420 -5.740 1.00 0.00 H +HETATM 697 X122 DOP F 1 7.867 4.144 -4.988 1.00 0.00 C +HETATM 698 X123 DOP F 1 7.410 3.296 -4.488 1.00 0.00 H +HETATM 699 X124 DOP F 1 7.527 4.955 -4.335 1.00 0.00 H +HETATM 700 X125 DOP F 1 7.261 4.381 -6.363 1.00 0.00 C +HETATM 701 X126 DOP F 1 6.191 4.397 -6.278 1.00 0.00 H +HETATM 702 X127 DOP F 1 7.472 5.438 -6.722 1.00 0.00 H +HETATM 703 X128 DOP F 1 7.588 3.370 -7.482 1.00 0.00 C +HETATM 704 X129 DOP F 1 7.113 3.615 -8.436 1.00 0.00 H +HETATM 705 X130 DOP F 1 8.656 3.307 -7.664 1.00 0.00 H +HETATM 706 X131 DOP F 1 7.034 2.052 -7.227 1.00 0.00 C +HETATM 707 X132 DOP F 1 6.043 2.092 -6.677 1.00 0.00 H +HETATM 708 X133 DOP F 1 6.654 1.610 -8.214 1.00 0.00 H +HETATM 709 X134 DOP F 1 7.997 1.151 -6.322 1.00 0.00 C +HETATM 710 X135 DOP F 1 8.376 1.665 -5.403 1.00 0.00 H +HETATM 711 X136 DOP F 1 8.919 0.975 -6.892 1.00 0.00 H +HETATM 712 X137 DOP F 1 7.634 0.191 -5.999 1.00 0.00 H +TER 713 DOP F 1 +ENDMDL +CONECT 1 2 +CONECT 2 1 3 4 5 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 +CONECT 42 41 +CONECT 43 41 44 +CONECT 44 43 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 76 +CONECT 48 47 +CONECT 49 47 50 51 52 +CONECT 50 49 +CONECT 51 49 +CONECT 52 49 53 +CONECT 53 52 54 74 75 +CONECT 54 53 55 +CONECT 55 54 56 57 58 +CONECT 56 55 +CONECT 57 55 +CONECT 58 55 59 60 61 +CONECT 59 58 +CONECT 60 58 +CONECT 61 58 62 66 70 +CONECT 62 61 63 64 65 +CONECT 63 62 +CONECT 64 62 +CONECT 65 62 +CONECT 66 61 67 68 69 +CONECT 67 66 +CONECT 68 66 +CONECT 69 66 +CONECT 70 61 71 72 73 +CONECT 71 70 +CONECT 72 70 +CONECT 73 70 +CONECT 74 53 +CONECT 75 53 +CONECT 76 47 77 +CONECT 77 76 78 116 +CONECT 78 77 +CONECT 79 80 +CONECT 80 79 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 83 87 88 89 +CONECT 87 86 +CONECT 88 86 +CONECT 89 86 90 91 92 +CONECT 90 89 +CONECT 91 89 +CONECT 92 89 93 94 95 +CONECT 93 92 +CONECT 94 92 +CONECT 95 92 96 97 98 +CONECT 96 95 +CONECT 97 95 +CONECT 98 95 99 100 101 +CONECT 99 98 +CONECT 100 98 +CONECT 101 98 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 106 107 +CONECT 105 104 +CONECT 106 104 +CONECT 107 104 108 109 110 +CONECT 108 107 +CONECT 109 107 +CONECT 110 107 111 112 113 +CONECT 111 110 +CONECT 112 110 +CONECT 113 110 114 115 116 +CONECT 114 113 +CONECT 115 113 +CONECT 116 77 113 117 118 +CONECT 117 116 +CONECT 118 116 +CONECT 120 121 +CONECT 121 120 122 123 124 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 125 126 127 +CONECT 125 124 +CONECT 126 124 +CONECT 127 124 128 129 130 +CONECT 128 127 +CONECT 129 127 +CONECT 130 127 131 132 133 +CONECT 131 130 +CONECT 132 130 +CONECT 133 130 134 135 136 +CONECT 134 133 +CONECT 135 133 +CONECT 136 133 137 138 139 +CONECT 137 136 +CONECT 138 136 +CONECT 139 136 140 141 142 +CONECT 140 139 +CONECT 141 139 +CONECT 142 139 143 144 145 +CONECT 143 142 +CONECT 144 142 +CONECT 145 142 146 147 148 +CONECT 146 145 +CONECT 147 145 +CONECT 148 145 149 150 151 +CONECT 149 148 +CONECT 150 148 +CONECT 151 148 152 153 154 +CONECT 152 151 +CONECT 153 151 +CONECT 154 151 155 156 157 +CONECT 155 154 +CONECT 156 154 +CONECT 157 154 158 159 160 +CONECT 158 157 +CONECT 159 157 +CONECT 160 157 161 162 +CONECT 161 160 +CONECT 162 160 163 +CONECT 163 162 164 165 166 +CONECT 164 163 +CONECT 165 163 +CONECT 166 163 167 168 186 +CONECT 167 166 +CONECT 168 166 169 170 171 +CONECT 169 168 +CONECT 170 168 +CONECT 171 168 172 +CONECT 172 171 173 184 185 +CONECT 173 172 174 +CONECT 174 173 175 176 177 +CONECT 175 174 +CONECT 176 174 +CONECT 177 174 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 177 181 182 183 +CONECT 181 180 +CONECT 182 180 +CONECT 183 180 +CONECT 184 172 +CONECT 185 172 +CONECT 186 166 187 +CONECT 187 186 188 226 +CONECT 188 187 +CONECT 189 190 +CONECT 190 189 191 192 193 +CONECT 191 190 +CONECT 192 190 +CONECT 193 190 194 195 196 +CONECT 194 193 +CONECT 195 193 +CONECT 196 193 197 198 199 +CONECT 197 196 +CONECT 198 196 +CONECT 199 196 200 201 202 +CONECT 200 199 +CONECT 201 199 +CONECT 202 199 203 204 205 +CONECT 203 202 +CONECT 204 202 +CONECT 205 202 206 207 208 +CONECT 206 205 +CONECT 207 205 +CONECT 208 205 209 210 211 +CONECT 209 208 +CONECT 210 208 +CONECT 211 208 212 213 214 +CONECT 212 211 +CONECT 213 211 +CONECT 214 211 215 216 217 +CONECT 215 214 +CONECT 216 214 +CONECT 217 214 218 219 220 +CONECT 218 217 +CONECT 219 217 +CONECT 220 217 221 222 223 +CONECT 221 220 +CONECT 222 220 +CONECT 223 220 224 225 226 +CONECT 224 223 +CONECT 225 223 +CONECT 226 187 223 227 228 +CONECT 227 226 +CONECT 228 226 +CONECT 230 231 +CONECT 231 230 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 231 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 247 248 249 +CONECT 247 246 +CONECT 248 246 +CONECT 249 246 250 251 252 +CONECT 250 249 +CONECT 251 249 +CONECT 252 249 253 254 255 +CONECT 253 252 +CONECT 254 252 +CONECT 255 252 256 257 258 +CONECT 256 255 +CONECT 257 255 +CONECT 258 255 259 260 261 +CONECT 259 258 +CONECT 260 258 +CONECT 261 258 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 267 +CONECT 265 264 +CONECT 266 264 +CONECT 267 264 268 269 270 +CONECT 268 267 +CONECT 269 267 +CONECT 270 267 271 272 +CONECT 271 270 +CONECT 272 270 273 +CONECT 273 272 274 275 276 +CONECT 274 273 +CONECT 275 273 +CONECT 276 273 277 278 296 +CONECT 277 276 +CONECT 278 276 279 280 281 +CONECT 279 278 +CONECT 280 278 +CONECT 281 278 282 +CONECT 282 281 283 294 295 +CONECT 283 282 284 +CONECT 284 283 285 286 287 +CONECT 285 284 +CONECT 286 284 +CONECT 287 284 288 289 291 +CONECT 288 287 +CONECT 289 287 290 +CONECT 290 289 +CONECT 291 287 292 293 299 +CONECT 292 291 +CONECT 293 291 +CONECT 294 282 +CONECT 295 282 +CONECT 296 276 297 +CONECT 297 296 298 338 +CONECT 298 297 +CONECT 299 291 300 +CONECT 300 299 +CONECT 301 302 +CONECT 302 301 303 304 305 +CONECT 303 302 +CONECT 304 302 +CONECT 305 302 306 307 308 +CONECT 306 305 +CONECT 307 305 +CONECT 308 305 309 310 311 +CONECT 309 308 +CONECT 310 308 +CONECT 311 308 312 313 314 +CONECT 312 311 +CONECT 313 311 +CONECT 314 311 315 316 317 +CONECT 315 314 +CONECT 316 314 +CONECT 317 314 318 319 320 +CONECT 318 317 +CONECT 319 317 +CONECT 320 317 321 322 323 +CONECT 321 320 +CONECT 322 320 +CONECT 323 320 324 325 326 +CONECT 324 323 +CONECT 325 323 +CONECT 326 323 327 328 329 +CONECT 327 326 +CONECT 328 326 +CONECT 329 326 330 331 332 +CONECT 330 329 +CONECT 331 329 +CONECT 332 329 333 334 335 +CONECT 333 332 +CONECT 334 332 +CONECT 335 332 336 337 338 +CONECT 336 335 +CONECT 337 335 +CONECT 338 297 335 339 340 +CONECT 339 338 +CONECT 340 338 +CONECT 342 343 +CONECT 343 342 344 345 346 +CONECT 344 343 +CONECT 345 343 +CONECT 346 343 347 348 349 +CONECT 347 346 +CONECT 348 346 +CONECT 349 346 350 351 352 +CONECT 350 349 +CONECT 351 349 +CONECT 352 349 353 354 355 +CONECT 353 352 +CONECT 354 352 +CONECT 355 352 356 357 358 +CONECT 356 355 +CONECT 357 355 +CONECT 358 355 359 360 361 +CONECT 359 358 +CONECT 360 358 +CONECT 361 358 362 363 364 +CONECT 362 361 +CONECT 363 361 +CONECT 364 361 365 366 367 +CONECT 365 364 +CONECT 366 364 +CONECT 367 364 368 369 370 +CONECT 368 367 +CONECT 369 367 +CONECT 370 367 371 372 373 +CONECT 371 370 +CONECT 372 370 +CONECT 373 370 374 375 376 +CONECT 374 373 +CONECT 375 373 +CONECT 376 373 377 378 379 +CONECT 377 376 +CONECT 378 376 +CONECT 379 376 380 381 382 +CONECT 380 379 +CONECT 381 379 +CONECT 382 379 383 384 +CONECT 383 382 +CONECT 384 382 385 +CONECT 385 384 386 387 388 +CONECT 386 385 +CONECT 387 385 +CONECT 388 385 389 390 408 +CONECT 389 388 +CONECT 390 388 391 392 393 +CONECT 391 390 +CONECT 392 390 +CONECT 393 390 394 +CONECT 394 393 395 406 407 +CONECT 395 394 396 +CONECT 396 395 397 398 399 +CONECT 397 396 +CONECT 398 396 +CONECT 399 396 400 401 405 +CONECT 400 399 +CONECT 401 399 402 403 404 +CONECT 402 401 +CONECT 403 401 +CONECT 404 401 +CONECT 405 399 411 412 +CONECT 406 394 +CONECT 407 394 +CONECT 408 388 409 +CONECT 409 408 410 450 +CONECT 410 409 +CONECT 411 405 +CONECT 412 405 +CONECT 413 414 +CONECT 414 413 415 416 417 +CONECT 415 414 +CONECT 416 414 +CONECT 417 414 418 419 420 +CONECT 418 417 +CONECT 419 417 +CONECT 420 417 421 422 423 +CONECT 421 420 +CONECT 422 420 +CONECT 423 420 424 425 426 +CONECT 424 423 +CONECT 425 423 +CONECT 426 423 427 428 429 +CONECT 427 426 +CONECT 428 426 +CONECT 429 426 430 431 432 +CONECT 430 429 +CONECT 431 429 +CONECT 432 429 433 434 435 +CONECT 433 432 +CONECT 434 432 +CONECT 435 432 436 437 438 +CONECT 436 435 +CONECT 437 435 +CONECT 438 435 439 440 441 +CONECT 439 438 +CONECT 440 438 +CONECT 441 438 442 443 444 +CONECT 442 441 +CONECT 443 441 +CONECT 444 441 445 446 447 +CONECT 445 444 +CONECT 446 444 +CONECT 447 444 448 449 450 +CONECT 448 447 +CONECT 449 447 +CONECT 450 409 447 451 452 +CONECT 451 450 +CONECT 452 450 +CONECT 454 455 456 457 504 +CONECT 455 454 +CONECT 456 454 +CONECT 457 454 458 459 460 +CONECT 458 457 +CONECT 459 457 +CONECT 460 457 461 462 463 +CONECT 461 460 +CONECT 462 460 +CONECT 463 460 464 465 466 +CONECT 464 463 +CONECT 465 463 +CONECT 466 463 467 468 469 +CONECT 467 466 +CONECT 468 466 +CONECT 469 466 470 471 472 +CONECT 470 469 +CONECT 471 469 +CONECT 472 469 473 474 475 +CONECT 473 472 +CONECT 474 472 +CONECT 475 472 476 477 +CONECT 476 475 +CONECT 477 475 478 479 +CONECT 478 477 +CONECT 479 477 480 481 482 +CONECT 480 479 +CONECT 481 479 +CONECT 482 479 483 484 485 +CONECT 483 482 +CONECT 484 482 +CONECT 485 482 486 487 488 +CONECT 486 485 +CONECT 487 485 +CONECT 488 485 489 490 491 +CONECT 489 488 +CONECT 490 488 +CONECT 491 488 492 493 494 +CONECT 492 491 +CONECT 493 491 +CONECT 494 491 495 496 497 +CONECT 495 494 +CONECT 496 494 +CONECT 497 494 498 499 500 +CONECT 498 497 +CONECT 499 497 +CONECT 500 497 501 502 503 +CONECT 501 500 +CONECT 502 500 +CONECT 503 500 +CONECT 504 454 505 506 +CONECT 505 504 +CONECT 506 504 507 +CONECT 507 506 508 509 510 +CONECT 508 507 +CONECT 509 507 +CONECT 510 507 511 512 521 +CONECT 511 510 +CONECT 512 510 513 514 515 +CONECT 513 512 +CONECT 514 512 +CONECT 515 512 516 +CONECT 516 515 517 519 520 +CONECT 517 516 518 +CONECT 518 517 +CONECT 519 516 +CONECT 520 516 +CONECT 521 510 522 +CONECT 522 521 523 524 +CONECT 523 522 +CONECT 524 522 525 526 527 +CONECT 525 524 +CONECT 526 524 +CONECT 527 524 528 529 530 +CONECT 528 527 +CONECT 529 527 +CONECT 530 527 531 532 533 +CONECT 531 530 +CONECT 532 530 +CONECT 533 530 534 535 536 +CONECT 534 533 +CONECT 535 533 +CONECT 536 533 537 538 539 +CONECT 537 536 +CONECT 538 536 +CONECT 539 536 540 541 542 +CONECT 540 539 +CONECT 541 539 +CONECT 542 539 543 544 545 +CONECT 543 542 +CONECT 544 542 +CONECT 545 542 546 547 +CONECT 546 545 +CONECT 547 545 548 549 +CONECT 548 547 +CONECT 549 547 550 551 552 +CONECT 550 549 +CONECT 551 549 +CONECT 552 549 553 554 555 +CONECT 553 552 +CONECT 554 552 +CONECT 555 552 556 557 558 +CONECT 556 555 +CONECT 557 555 +CONECT 558 555 559 560 561 +CONECT 559 558 +CONECT 560 558 +CONECT 561 558 562 563 564 +CONECT 562 561 +CONECT 563 561 +CONECT 564 561 565 566 567 +CONECT 565 564 +CONECT 566 564 +CONECT 567 564 568 569 570 +CONECT 568 567 +CONECT 569 567 +CONECT 570 567 571 572 573 +CONECT 571 570 +CONECT 572 570 +CONECT 573 570 +CONECT 575 576 577 578 625 +CONECT 576 575 +CONECT 577 575 +CONECT 578 575 579 580 581 +CONECT 579 578 +CONECT 580 578 +CONECT 581 578 582 583 584 +CONECT 582 581 +CONECT 583 581 +CONECT 584 581 585 586 587 +CONECT 585 584 +CONECT 586 584 +CONECT 587 584 588 589 590 +CONECT 588 587 +CONECT 589 587 +CONECT 590 587 591 592 593 +CONECT 591 590 +CONECT 592 590 +CONECT 593 590 594 595 596 +CONECT 594 593 +CONECT 595 593 +CONECT 596 593 597 598 +CONECT 597 596 +CONECT 598 596 599 600 +CONECT 599 598 +CONECT 600 598 601 602 603 +CONECT 601 600 +CONECT 602 600 +CONECT 603 600 604 605 606 +CONECT 604 603 +CONECT 605 603 +CONECT 606 603 607 608 609 +CONECT 607 606 +CONECT 608 606 +CONECT 609 606 610 611 612 +CONECT 610 609 +CONECT 611 609 +CONECT 612 609 613 614 615 +CONECT 613 612 +CONECT 614 612 +CONECT 615 612 616 617 618 +CONECT 616 615 +CONECT 617 615 +CONECT 618 615 619 620 621 +CONECT 619 618 +CONECT 620 618 +CONECT 621 618 622 623 624 +CONECT 622 621 +CONECT 623 621 +CONECT 624 621 +CONECT 625 575 626 627 +CONECT 626 625 +CONECT 627 625 628 +CONECT 628 627 629 630 631 +CONECT 629 628 +CONECT 630 628 +CONECT 631 628 632 633 660 +CONECT 632 631 +CONECT 633 631 634 635 636 +CONECT 634 633 +CONECT 635 633 +CONECT 636 633 637 +CONECT 637 636 638 658 659 +CONECT 638 637 639 +CONECT 639 638 640 641 642 +CONECT 640 639 +CONECT 641 639 +CONECT 642 639 643 644 645 +CONECT 643 642 +CONECT 644 642 +CONECT 645 642 646 650 654 +CONECT 646 645 647 648 649 +CONECT 647 646 +CONECT 648 646 +CONECT 649 646 +CONECT 650 645 651 652 653 +CONECT 651 650 +CONECT 652 650 +CONECT 653 650 +CONECT 654 645 655 656 657 +CONECT 655 654 +CONECT 656 654 +CONECT 657 654 +CONECT 658 637 +CONECT 659 637 +CONECT 660 631 661 +CONECT 661 660 662 663 +CONECT 662 661 +CONECT 663 661 664 665 666 +CONECT 664 663 +CONECT 665 663 +CONECT 666 663 667 668 669 +CONECT 667 666 +CONECT 668 666 +CONECT 669 666 670 671 672 +CONECT 670 669 +CONECT 671 669 +CONECT 672 669 673 674 675 +CONECT 673 672 +CONECT 674 672 +CONECT 675 672 676 677 678 +CONECT 676 675 +CONECT 677 675 +CONECT 678 675 679 680 681 +CONECT 679 678 +CONECT 680 678 +CONECT 681 678 682 683 684 +CONECT 682 681 +CONECT 683 681 +CONECT 684 681 685 686 +CONECT 685 684 +CONECT 686 684 687 688 +CONECT 687 686 +CONECT 688 686 689 690 691 +CONECT 689 688 +CONECT 690 688 +CONECT 691 688 692 693 694 +CONECT 692 691 +CONECT 693 691 +CONECT 694 691 695 696 697 +CONECT 695 694 +CONECT 696 694 +CONECT 697 694 698 699 700 +CONECT 698 697 +CONECT 699 697 +CONECT 700 697 701 702 703 +CONECT 701 700 +CONECT 702 700 +CONECT 703 700 704 705 706 +CONECT 704 703 +CONECT 705 703 +CONECT 706 703 707 708 709 +CONECT 707 706 +CONECT 708 706 +CONECT 709 706 710 711 712 +CONECT 710 709 +CONECT 711 709 +CONECT 712 709 +END diff --git a/amber/test/cases/lipid.10/test.0.leap b/amber/test/cases/lipid.10/test.0.leap new file mode 100644 index 00000000..3007fee3 --- /dev/null +++ b/amber/test/cases/lipid.10/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { OL PE OL } +chain_2 = sequence { OL PGR OL } +chain_3 = sequence { OL PS OL } +chain_4 = sequence { PA PH- PA } +chain_5 = sequence { PA PC PA } +chain_6 = sequence { PA PE PA } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.10/test.1.leap b/amber/test/cases/lipid.10/test.1.leap new file mode 100644 index 00000000..7d06d21f --- /dev/null +++ b/amber/test/cases/lipid.10/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { OL PE OL } +chain_2 = sequence { OL PGR OL } +chain_3 = sequence { OL PS OL } +chain_4 = sequence { PA PH- PA } +chain_5 = sequence { PA PC PA } +chain_6 = sequence { PA PE PA } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.10/test.json b/amber/test/cases/lipid.10/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.10/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.10/test.pdb b/amber/test/cases/lipid.10/test.pdb new file mode 100644 index 00000000..c164d58c --- /dev/null +++ b/amber/test/cases/lipid.10/test.pdb @@ -0,0 +1,4566 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 DOP A 1 -7.869 -0.484 -2.552 1.00 0.00 C +HETATM 2 X001 DOP A 1 -7.310 -0.483 -3.497 1.00 0.00 H +HETATM 3 X002 DOP A 1 -8.869 -0.084 -2.773 1.00 0.00 H +HETATM 4 X003 DOP A 1 -8.085 -1.912 -1.970 1.00 0.00 C +HETATM 5 X004 DOP A 1 -8.024 -2.556 -2.846 1.00 0.00 H +HETATM 6 X005 DOP A 1 -7.248 -2.204 -1.261 1.00 0.00 H +HETATM 7 X006 DOP A 1 -9.385 -2.262 -1.378 1.00 0.00 C +HETATM 8 X007 DOP A 1 -10.065 -2.078 -2.223 1.00 0.00 H +HETATM 9 X008 DOP A 1 -9.326 -3.328 -1.287 1.00 0.00 H +HETATM 10 X009 DOP A 1 -9.851 -1.536 -0.062 1.00 0.00 C +HETATM 11 X010 DOP A 1 -10.171 -2.349 0.620 1.00 0.00 H +HETATM 12 X011 DOP A 1 -9.036 -1.057 0.466 1.00 0.00 H +HETATM 13 X012 DOP A 1 -10.978 -0.558 -0.222 1.00 0.00 C +HETATM 14 X013 DOP A 1 -11.712 -1.000 -0.947 1.00 0.00 H +HETATM 15 X014 DOP A 1 -11.390 -0.432 0.735 1.00 0.00 H +HETATM 16 X015 DOP A 1 -10.583 0.777 -0.733 1.00 0.00 C +HETATM 17 X016 DOP A 1 -9.683 1.114 -0.381 1.00 0.00 H +HETATM 18 X017 DOP A 1 -10.552 0.751 -1.778 1.00 0.00 H +HETATM 19 X018 DOP A 1 -11.641 1.911 -0.453 1.00 0.00 C +HETATM 20 X019 DOP A 1 -12.561 1.677 -1.061 1.00 0.00 H +HETATM 21 X020 DOP A 1 -12.053 1.980 0.567 1.00 0.00 H +HETATM 22 X021 DOP A 1 -11.152 3.299 -0.602 1.00 0.00 C +HETATM 23 X022 DOP A 1 -11.213 3.882 0.273 1.00 0.00 H +HETATM 24 X023 DOP A 1 -10.512 3.822 -1.638 1.00 0.00 C +HETATM 25 X024 DOP A 1 -10.257 4.850 -1.575 1.00 0.00 H +HETATM 26 X025 DOP A 1 -10.253 3.178 -2.980 1.00 0.00 C +HETATM 27 X026 DOP A 1 -9.656 3.863 -3.592 1.00 0.00 H +HETATM 28 X027 DOP A 1 -9.614 2.365 -2.787 1.00 0.00 H +HETATM 29 X028 DOP A 1 -11.446 2.725 -3.824 1.00 0.00 C +HETATM 30 X029 DOP A 1 -12.097 2.073 -3.236 1.00 0.00 H +HETATM 31 X030 DOP A 1 -11.988 3.619 -4.145 1.00 0.00 H +HETATM 32 X031 DOP A 1 -10.983 2.086 -5.170 1.00 0.00 C +HETATM 33 X032 DOP A 1 -11.707 2.238 -5.994 1.00 0.00 H +HETATM 34 X033 DOP A 1 -10.056 2.464 -5.482 1.00 0.00 H +HETATM 35 X034 DOP A 1 -10.830 0.553 -5.072 1.00 0.00 C +HETATM 36 X035 DOP A 1 -10.337 0.268 -4.117 1.00 0.00 H +HETATM 37 X036 DOP A 1 -11.874 0.064 -5.037 1.00 0.00 H +HETATM 38 X037 DOP A 1 -10.070 -0.154 -6.180 1.00 0.00 C +HETATM 39 X038 DOP A 1 -10.679 -0.182 -7.129 1.00 0.00 H +HETATM 40 X039 DOP A 1 -9.168 0.374 -6.382 1.00 0.00 H +HETATM 41 X040 DOP A 1 -9.641 -1.544 -5.807 1.00 0.00 C +HETATM 42 X041 DOP A 1 -9.176 -2.003 -6.695 1.00 0.00 H +HETATM 43 X042 DOP A 1 -8.886 -1.474 -5.059 1.00 0.00 H +HETATM 44 X043 DOP A 1 -10.651 -2.486 -5.178 1.00 0.00 C +HETATM 45 X044 DOP A 1 -11.107 -2.072 -4.276 1.00 0.00 H +HETATM 46 X045 DOP A 1 -11.468 -2.536 -5.920 1.00 0.00 H +HETATM 47 X046 DOP A 1 -10.116 -3.920 -4.981 1.00 0.00 C +HETATM 48 X047 DOP A 1 -10.751 -4.411 -4.240 1.00 0.00 H +HETATM 49 X048 DOP A 1 -9.072 -3.906 -4.573 1.00 0.00 H +HETATM 50 X049 DOP A 1 -10.164 -4.545 -5.851 1.00 0.00 H +HETATM 51 X050 DOP A 1 -7.206 0.422 -1.520 1.00 0.00 C +HETATM 52 X051 DOP A 1 -7.347 0.201 -0.335 1.00 0.00 O +HETATM 53 X052 DOP A 1 -6.682 1.491 -2.071 1.00 0.00 O +HETATM 54 X053 DOP A 1 -6.098 2.553 -1.210 1.00 0.00 C +HETATM 55 X054 DOP A 1 -5.373 3.085 -1.825 1.00 0.00 H +HETATM 56 X055 DOP A 1 -5.566 2.120 -0.351 1.00 0.00 H +HETATM 57 X056 DOP A 1 -7.201 3.561 -0.641 1.00 0.00 C +HETATM 58 X057 DOP A 1 -8.082 3.621 -1.313 1.00 0.00 H +HETATM 59 X058 DOP A 1 -6.628 4.955 -0.427 1.00 0.00 C +HETATM 60 X059 DOP A 1 -6.070 4.784 0.501 1.00 0.00 H +HETATM 61 X060 DOP A 1 -7.432 5.665 -0.205 1.00 0.00 H +HETATM 62 X061 DOP A 1 -5.835 5.464 -1.544 1.00 0.00 O +HETATM 63 X062 DOP A 1 -6.486 5.712 -2.959 1.00 0.00 P +HETATM 64 X063 DOP A 1 -6.301 4.257 -3.690 1.00 0.00 O +HETATM 65 X064 DOP A 1 -6.899 4.123 -4.954 1.00 0.00 C +HETATM 66 X065 DOP A 1 -6.311 4.398 -5.850 1.00 0.00 H +HETATM 67 X066 DOP A 1 -7.825 4.765 -5.057 1.00 0.00 H +HETATM 68 X067 DOP A 1 -7.415 2.681 -5.157 1.00 0.00 C +HETATM 69 X068 DOP A 1 -8.089 2.527 -4.300 1.00 0.00 H +HETATM 70 X069 DOP A 1 -7.918 2.498 -6.123 1.00 0.00 H +HETATM 71 X070 DOP A 1 -6.326 1.659 -5.036 1.00 0.00 N +HETATM 72 X071 DOP A 1 -5.552 1.783 -5.703 1.00 0.00 H +HETATM 73 X072 DOP A 1 -5.901 1.701 -4.056 1.00 0.00 H +HETATM 74 X073 DOP A 1 -6.686 0.663 -5.150 1.00 0.00 H +HETATM 75 X074 DOP A 1 -5.819 6.793 -3.715 1.00 0.00 O +HETATM 76 X075 DOP A 1 -7.963 5.808 -2.760 1.00 0.00 O +HETATM 77 X076 DOP A 1 -7.587 2.904 0.579 1.00 0.00 O +HETATM 78 X077 DOP A 1 -8.498 3.374 1.415 1.00 0.00 C +HETATM 79 X078 DOP A 1 -8.869 4.534 1.514 1.00 0.00 O +HETATM 80 X079 DOP A 1 -8.926 2.297 2.379 1.00 0.00 C +HETATM 81 X080 DOP A 1 -8.014 1.649 2.471 1.00 0.00 H +HETATM 82 X081 DOP A 1 -9.630 1.666 1.824 1.00 0.00 H +HETATM 83 X082 DOP A 1 -9.413 2.773 3.762 1.00 0.00 C +HETATM 84 X083 DOP A 1 -10.112 3.592 3.654 1.00 0.00 H +HETATM 85 X084 DOP A 1 -8.540 3.189 4.238 1.00 0.00 H +HETATM 86 X085 DOP A 1 -10.148 1.799 4.672 1.00 0.00 C +HETATM 87 X086 DOP A 1 -10.159 2.246 5.706 1.00 0.00 H +HETATM 88 X087 DOP A 1 -11.158 1.662 4.394 1.00 0.00 H +HETATM 89 X088 DOP A 1 -9.371 0.484 4.708 1.00 0.00 C +HETATM 90 X089 DOP A 1 -9.400 0.070 5.708 1.00 0.00 H +HETATM 91 X090 DOP A 1 -8.345 0.625 4.539 1.00 0.00 H +HETATM 92 X091 DOP A 1 -9.978 -0.572 3.795 1.00 0.00 C +HETATM 93 X092 DOP A 1 -10.953 -0.860 4.190 1.00 0.00 H +HETATM 94 X093 DOP A 1 -10.171 -0.226 2.751 1.00 0.00 H +HETATM 95 X094 DOP A 1 -8.987 -1.729 3.576 1.00 0.00 C +HETATM 96 X095 DOP A 1 -8.047 -1.245 3.338 1.00 0.00 H +HETATM 97 X096 DOP A 1 -9.307 -2.341 2.760 1.00 0.00 H +HETATM 98 X097 DOP A 1 -8.828 -2.592 4.878 1.00 0.00 C +HETATM 99 X098 DOP A 1 -9.114 -2.091 5.798 1.00 0.00 H +HETATM 100 X099 DOP A 1 -9.480 -3.475 4.869 1.00 0.00 H +HETATM 101 X100 DOP A 1 -7.442 -3.077 4.963 1.00 0.00 C +HETATM 102 X101 DOP A 1 -7.346 -3.938 4.369 1.00 0.00 H +HETATM 103 X102 DOP A 1 -6.438 -2.397 5.547 1.00 0.00 C +HETATM 104 X103 DOP A 1 -5.436 -2.800 5.409 1.00 0.00 H +HETATM 105 X104 DOP A 1 -6.559 -1.052 6.285 1.00 0.00 C +HETATM 106 X105 DOP A 1 -6.492 -0.246 5.520 1.00 0.00 H +HETATM 107 X106 DOP A 1 -7.545 -0.990 6.803 1.00 0.00 H +HETATM 108 X107 DOP A 1 -5.435 -0.709 7.249 1.00 0.00 C +HETATM 109 X108 DOP A 1 -4.582 -0.704 6.574 1.00 0.00 H +HETATM 110 X109 DOP A 1 -5.618 0.342 7.535 1.00 0.00 H +HETATM 111 X110 DOP A 1 -5.128 -1.630 8.404 1.00 0.00 C +HETATM 112 X111 DOP A 1 -6.081 -1.800 8.959 1.00 0.00 H +HETATM 113 X112 DOP A 1 -4.873 -2.702 8.226 1.00 0.00 H +HETATM 114 X113 DOP A 1 -4.195 -1.042 9.478 1.00 0.00 C +HETATM 115 X114 DOP A 1 -4.463 0.004 9.689 1.00 0.00 H +HETATM 116 X115 DOP A 1 -4.428 -1.438 10.481 1.00 0.00 H +HETATM 117 X116 DOP A 1 -2.741 -1.324 9.283 1.00 0.00 C +HETATM 118 X117 DOP A 1 -2.182 -0.979 10.189 1.00 0.00 H +HETATM 119 X118 DOP A 1 -2.661 -2.393 9.338 1.00 0.00 H +HETATM 120 X119 DOP A 1 -1.994 -0.857 7.993 1.00 0.00 C +HETATM 121 X120 DOP A 1 -1.048 -1.373 8.117 1.00 0.00 H +HETATM 122 X121 DOP A 1 -2.262 -1.310 7.085 1.00 0.00 H +HETATM 123 X122 DOP A 1 -1.694 0.632 7.906 1.00 0.00 C +HETATM 124 X123 DOP A 1 -1.025 1.009 8.756 1.00 0.00 H +HETATM 125 X124 DOP A 1 -1.044 0.834 6.994 1.00 0.00 H +HETATM 126 X125 DOP A 1 -2.850 1.544 7.727 1.00 0.00 C +HETATM 127 X126 DOP A 1 -3.595 1.551 8.506 1.00 0.00 H +HETATM 128 X127 DOP A 1 -3.359 1.437 6.799 1.00 0.00 H +HETATM 129 X128 DOP A 1 -2.423 2.523 7.728 1.00 0.00 H +TER 130 DOP A 1 +HETATM 131 X000 DOP B 1 -6.791 -6.184 -1.355 1.00 0.00 C +HETATM 132 X001 DOP B 1 -6.617 -7.134 -1.889 1.00 0.00 H +HETATM 133 X002 DOP B 1 -5.811 -5.748 -1.264 1.00 0.00 H +HETATM 134 X003 DOP B 1 -7.230 -6.350 0.058 1.00 0.00 C +HETATM 135 X004 DOP B 1 -8.195 -6.805 -0.031 1.00 0.00 H +HETATM 136 X005 DOP B 1 -6.634 -7.146 0.503 1.00 0.00 H +HETATM 137 X006 DOP B 1 -7.411 -5.039 0.877 1.00 0.00 C +HETATM 138 X007 DOP B 1 -8.332 -4.567 0.485 1.00 0.00 H +HETATM 139 X008 DOP B 1 -7.572 -5.162 1.984 1.00 0.00 H +HETATM 140 X009 DOP B 1 -6.283 -4.019 0.736 1.00 0.00 C +HETATM 141 X010 DOP B 1 -5.349 -4.488 1.081 1.00 0.00 H +HETATM 142 X011 DOP B 1 -6.178 -3.769 -0.304 1.00 0.00 H +HETATM 143 X012 DOP B 1 -6.499 -2.731 1.512 1.00 0.00 C +HETATM 144 X013 DOP B 1 -7.508 -2.404 1.261 1.00 0.00 H +HETATM 145 X014 DOP B 1 -6.536 -2.932 2.638 1.00 0.00 H +HETATM 146 X015 DOP B 1 -5.445 -1.615 1.327 1.00 0.00 C +HETATM 147 X016 DOP B 1 -4.492 -2.049 1.500 1.00 0.00 H +HETATM 148 X017 DOP B 1 -5.502 -1.259 0.303 1.00 0.00 H +HETATM 149 X018 DOP B 1 -5.640 -0.363 2.227 1.00 0.00 C +HETATM 150 X019 DOP B 1 -6.657 0.080 2.282 1.00 0.00 H +HETATM 151 X020 DOP B 1 -5.362 -0.637 3.241 1.00 0.00 H +HETATM 152 X021 DOP B 1 -4.792 0.734 1.788 1.00 0.00 C +HETATM 153 X022 DOP B 1 -4.145 0.541 0.951 1.00 0.00 H +HETATM 154 X023 DOP B 1 -4.529 1.828 2.478 1.00 0.00 C +HETATM 155 X024 DOP B 1 -3.782 2.534 2.212 1.00 0.00 H +HETATM 156 X025 DOP B 1 -5.235 2.239 3.747 1.00 0.00 C +HETATM 157 X026 DOP B 1 -6.122 1.643 3.924 1.00 0.00 H +HETATM 158 X027 DOP B 1 -4.554 2.007 4.558 1.00 0.00 H +HETATM 159 X028 DOP B 1 -5.754 3.668 3.745 1.00 0.00 C +HETATM 160 X029 DOP B 1 -6.228 3.879 2.784 1.00 0.00 H +HETATM 161 X030 DOP B 1 -6.541 3.834 4.449 1.00 0.00 H +HETATM 162 X031 DOP B 1 -4.699 4.862 3.831 1.00 0.00 C +HETATM 163 X032 DOP B 1 -3.680 4.686 3.457 1.00 0.00 H +HETATM 164 X033 DOP B 1 -5.132 5.641 3.256 1.00 0.00 H +HETATM 165 X034 DOP B 1 -4.586 5.436 5.263 1.00 0.00 C +HETATM 166 X035 DOP B 1 -3.902 6.260 5.244 1.00 0.00 H +HETATM 167 X036 DOP B 1 -5.563 5.734 5.576 1.00 0.00 H +HETATM 168 X037 DOP B 1 -4.128 4.448 6.345 1.00 0.00 C +HETATM 169 X038 DOP B 1 -4.951 3.719 6.424 1.00 0.00 H +HETATM 170 X039 DOP B 1 -3.300 3.874 5.951 1.00 0.00 H +HETATM 171 X040 DOP B 1 -3.677 5.083 7.606 1.00 0.00 C +HETATM 172 X041 DOP B 1 -4.273 5.970 7.898 1.00 0.00 H +HETATM 173 X042 DOP B 1 -3.820 4.344 8.419 1.00 0.00 H +HETATM 174 X043 DOP B 1 -2.165 5.457 7.619 1.00 0.00 C +HETATM 175 X044 DOP B 1 -1.833 5.552 8.620 1.00 0.00 H +HETATM 176 X045 DOP B 1 -1.568 4.660 7.127 1.00 0.00 H +HETATM 177 X046 DOP B 1 -1.821 6.830 7.050 1.00 0.00 C +HETATM 178 X047 DOP B 1 -2.101 7.576 7.762 1.00 0.00 H +HETATM 179 X048 DOP B 1 -2.208 7.122 6.052 1.00 0.00 H +HETATM 180 X049 DOP B 1 -0.727 6.826 7.029 1.00 0.00 H +HETATM 181 X050 DOP B 1 -7.691 -5.366 -2.289 1.00 0.00 C +HETATM 182 X051 DOP B 1 -8.860 -5.503 -2.211 1.00 0.00 O +HETATM 183 X052 DOP B 1 -7.118 -4.576 -3.250 1.00 0.00 O +HETATM 184 X053 DOP B 1 -5.717 -4.548 -3.594 1.00 0.00 C +HETATM 185 X054 DOP B 1 -5.392 -5.377 -4.197 1.00 0.00 H +HETATM 186 X055 DOP B 1 -5.164 -4.465 -2.709 1.00 0.00 H +HETATM 187 X056 DOP B 1 -5.406 -3.222 -4.300 1.00 0.00 C +HETATM 188 X057 DOP B 1 -6.315 -2.511 -4.246 1.00 0.00 H +HETATM 189 X058 DOP B 1 -4.893 -3.381 -5.784 1.00 0.00 C +HETATM 190 X059 DOP B 1 -5.624 -3.818 -6.470 1.00 0.00 H +HETATM 191 X060 DOP B 1 -4.032 -4.080 -5.790 1.00 0.00 H +HETATM 192 X061 DOP B 1 -4.396 -2.098 -6.243 1.00 0.00 O +HETATM 193 X062 DOP B 1 -5.300 -0.915 -6.835 1.00 0.00 P +HETATM 194 X063 DOP B 1 -5.587 -1.380 -8.317 1.00 0.00 O +HETATM 195 X064 DOP B 1 -6.513 -0.751 -9.209 1.00 0.00 C +HETATM 196 X065 DOP B 1 -7.501 -0.880 -8.734 1.00 0.00 H +HETATM 197 X066 DOP B 1 -6.574 -1.300 -10.130 1.00 0.00 H +HETATM 198 X067 DOP B 1 -6.340 0.767 -9.530 1.00 0.00 C +HETATM 199 X068 DOP B 1 -6.743 1.005 -10.523 1.00 0.00 H +HETATM 200 X069 DOP B 1 -4.948 1.094 -9.580 1.00 0.00 O +HETATM 201 X070 DOP B 1 -4.562 0.940 -8.671 1.00 0.00 H +HETATM 202 X071 DOP B 1 -7.074 1.602 -8.445 1.00 0.00 C +HETATM 203 X072 DOP B 1 -7.883 2.240 -8.886 1.00 0.00 H +HETATM 204 X073 DOP B 1 -7.523 0.933 -7.697 1.00 0.00 H +HETATM 205 X074 DOP B 1 -4.610 0.362 -6.969 1.00 0.00 O +HETATM 206 X075 DOP B 1 -6.618 -0.927 -6.138 1.00 0.00 O +HETATM 207 X076 DOP B 1 -4.365 -2.537 -3.541 1.00 0.00 O +HETATM 208 X077 DOP B 1 -4.144 -1.232 -3.638 1.00 0.00 C +HETATM 209 X078 DOP B 1 -4.970 -0.374 -3.624 1.00 0.00 O +HETATM 210 X079 DOP B 1 -6.177 2.553 -7.908 1.00 0.00 O +HETATM 211 X080 DOP B 1 -5.270 2.160 -7.925 1.00 0.00 H +HETATM 212 X081 DOP B 1 -2.704 -0.881 -3.575 1.00 0.00 C +HETATM 213 X082 DOP B 1 -2.210 -1.833 -3.424 1.00 0.00 H +HETATM 214 X083 DOP B 1 -2.490 -0.235 -2.748 1.00 0.00 H +HETATM 215 X084 DOP B 1 -2.141 -0.234 -4.886 1.00 0.00 C +HETATM 216 X085 DOP B 1 -2.587 0.755 -4.980 1.00 0.00 H +HETATM 217 X086 DOP B 1 -2.400 -0.736 -5.777 1.00 0.00 H +HETATM 218 X087 DOP B 1 -0.661 0.095 -4.763 1.00 0.00 C +HETATM 219 X088 DOP B 1 -0.421 0.744 -3.901 1.00 0.00 H +HETATM 220 X089 DOP B 1 -0.070 -0.794 -4.691 1.00 0.00 H +HETATM 221 X090 DOP B 1 -0.128 0.932 -5.921 1.00 0.00 C +HETATM 222 X091 DOP B 1 0.823 1.350 -5.602 1.00 0.00 H +HETATM 223 X092 DOP B 1 -0.760 1.830 -5.914 1.00 0.00 H +HETATM 224 X093 DOP B 1 -0.182 0.215 -7.287 1.00 0.00 C +HETATM 225 X094 DOP B 1 0.674 0.330 -7.951 1.00 0.00 H +HETATM 226 X095 DOP B 1 -0.221 -0.866 -7.132 1.00 0.00 H +HETATM 227 X096 DOP B 1 -1.309 0.759 -8.169 1.00 0.00 C +HETATM 228 X097 DOP B 1 -1.490 0.019 -8.999 1.00 0.00 H +HETATM 229 X098 DOP B 1 -2.221 0.699 -7.531 1.00 0.00 H +HETATM 230 X099 DOP B 1 -1.088 2.186 -8.746 1.00 0.00 C +HETATM 231 X100 DOP B 1 -0.655 2.766 -7.949 1.00 0.00 H +HETATM 232 X101 DOP B 1 -0.377 2.108 -9.530 1.00 0.00 H +HETATM 233 X102 DOP B 1 -2.261 2.933 -9.191 1.00 0.00 C +HETATM 234 X103 DOP B 1 -2.496 2.863 -10.244 1.00 0.00 H +HETATM 235 X104 DOP B 1 -2.963 3.818 -8.484 1.00 0.00 C +HETATM 236 X105 DOP B 1 -3.876 4.214 -8.888 1.00 0.00 H +HETATM 237 X106 DOP B 1 -2.849 4.212 -7.029 1.00 0.00 C +HETATM 238 X107 DOP B 1 -1.794 4.349 -6.786 1.00 0.00 H +HETATM 239 X108 DOP B 1 -3.375 5.158 -6.831 1.00 0.00 H +HETATM 240 X109 DOP B 1 -3.525 3.218 -6.033 1.00 0.00 C +HETATM 241 X110 DOP B 1 -4.585 3.295 -6.146 1.00 0.00 H +HETATM 242 X111 DOP B 1 -3.248 2.264 -6.488 1.00 0.00 H +HETATM 243 X112 DOP B 1 -3.186 3.304 -4.530 1.00 0.00 C +HETATM 244 X113 DOP B 1 -3.735 2.485 -3.937 1.00 0.00 H +HETATM 245 X114 DOP B 1 -2.157 3.056 -4.499 1.00 0.00 H +HETATM 246 X115 DOP B 1 -3.300 4.653 -3.901 1.00 0.00 C +HETATM 247 X116 DOP B 1 -4.054 5.264 -4.415 1.00 0.00 H +HETATM 248 X117 DOP B 1 -3.613 4.546 -2.865 1.00 0.00 H +HETATM 249 X118 DOP B 1 -1.957 5.388 -3.728 1.00 0.00 C +HETATM 250 X119 DOP B 1 -1.273 4.753 -3.111 1.00 0.00 H +HETATM 251 X120 DOP B 1 -1.443 5.472 -4.717 1.00 0.00 H +HETATM 252 X121 DOP B 1 -2.148 6.752 -3.072 1.00 0.00 C +HETATM 253 X122 DOP B 1 -2.806 6.713 -2.205 1.00 0.00 H +HETATM 254 X123 DOP B 1 -1.171 7.025 -2.708 1.00 0.00 H +HETATM 255 X124 DOP B 1 -2.479 7.874 -3.997 1.00 0.00 C +HETATM 256 X125 DOP B 1 -3.401 7.734 -4.493 1.00 0.00 H +HETATM 257 X126 DOP B 1 -2.715 8.787 -3.394 1.00 0.00 H +HETATM 258 X127 DOP B 1 -1.392 8.099 -5.089 1.00 0.00 C +HETATM 259 X128 DOP B 1 -1.457 7.246 -5.781 1.00 0.00 H +HETATM 260 X129 DOP B 1 -0.363 7.993 -4.762 1.00 0.00 H +HETATM 261 X130 DOP B 1 -1.350 9.062 -5.648 1.00 0.00 H +TER 262 DOP B 1 +HETATM 263 X000 DOP C 1 -2.710 -6.177 3.296 1.00 0.00 C +HETATM 264 X001 DOP C 1 -1.961 -5.489 3.010 1.00 0.00 H +HETATM 265 X002 DOP C 1 -2.280 -6.902 3.915 1.00 0.00 H +HETATM 266 X003 DOP C 1 -3.790 -5.501 4.104 1.00 0.00 C +HETATM 267 X004 DOP C 1 -4.437 -4.953 3.518 1.00 0.00 H +HETATM 268 X005 DOP C 1 -4.392 -6.298 4.560 1.00 0.00 H +HETATM 269 X006 DOP C 1 -3.199 -4.728 5.284 1.00 0.00 C +HETATM 270 X007 DOP C 1 -3.976 -4.362 5.862 1.00 0.00 H +HETATM 271 X008 DOP C 1 -2.498 -5.375 5.846 1.00 0.00 H +HETATM 272 X009 DOP C 1 -2.252 -3.598 4.844 1.00 0.00 C +HETATM 273 X010 DOP C 1 -1.752 -3.229 5.766 1.00 0.00 H +HETATM 274 X011 DOP C 1 -1.488 -3.884 4.112 1.00 0.00 H +HETATM 275 X012 DOP C 1 -3.009 -2.406 4.303 1.00 0.00 C +HETATM 276 X013 DOP C 1 -3.739 -2.765 3.571 1.00 0.00 H +HETATM 277 X014 DOP C 1 -3.671 -1.827 5.012 1.00 0.00 H +HETATM 278 X015 DOP C 1 -2.236 -1.432 3.421 1.00 0.00 C +HETATM 279 X016 DOP C 1 -1.374 -1.797 2.910 1.00 0.00 H +HETATM 280 X017 DOP C 1 -2.854 -1.071 2.628 1.00 0.00 H +HETATM 281 X018 DOP C 1 -1.699 -0.250 4.232 1.00 0.00 C +HETATM 282 X019 DOP C 1 -2.486 0.352 4.669 1.00 0.00 H +HETATM 283 X020 DOP C 1 -1.126 -0.664 5.035 1.00 0.00 H +HETATM 284 X021 DOP C 1 -0.886 0.574 3.237 1.00 0.00 C +HETATM 285 X022 DOP C 1 -0.493 -0.027 2.446 1.00 0.00 H +HETATM 286 X023 DOP C 1 -0.917 1.900 3.210 1.00 0.00 C +HETATM 287 X024 DOP C 1 -0.444 2.346 2.332 1.00 0.00 H +HETATM 288 X025 DOP C 1 -1.424 2.810 4.303 1.00 0.00 C +HETATM 289 X026 DOP C 1 -2.493 2.666 4.296 1.00 0.00 H +HETATM 290 X027 DOP C 1 -1.151 2.468 5.326 1.00 0.00 H +HETATM 291 X028 DOP C 1 -1.174 4.280 4.124 1.00 0.00 C +HETATM 292 X029 DOP C 1 -1.403 4.501 3.095 1.00 0.00 H +HETATM 293 X030 DOP C 1 -1.744 4.869 4.805 1.00 0.00 H +HETATM 294 X031 DOP C 1 0.296 4.549 4.260 1.00 0.00 C +HETATM 295 X032 DOP C 1 0.546 4.174 5.239 1.00 0.00 H +HETATM 296 X033 DOP C 1 0.880 3.951 3.516 1.00 0.00 H +HETATM 297 X034 DOP C 1 0.644 6.050 4.268 1.00 0.00 C +HETATM 298 X035 DOP C 1 0.395 6.369 3.262 1.00 0.00 H +HETATM 299 X036 DOP C 1 0.144 6.656 4.946 1.00 0.00 H +HETATM 300 X037 DOP C 1 2.090 6.250 4.434 1.00 0.00 C +HETATM 301 X038 DOP C 1 2.490 5.670 5.269 1.00 0.00 H +HETATM 302 X039 DOP C 1 2.651 5.943 3.557 1.00 0.00 H +HETATM 303 X040 DOP C 1 2.506 7.705 4.771 1.00 0.00 C +HETATM 304 X041 DOP C 1 1.911 7.932 5.652 1.00 0.00 H +HETATM 305 X042 DOP C 1 3.597 7.727 5.059 1.00 0.00 H +HETATM 306 X043 DOP C 1 2.343 8.608 3.564 1.00 0.00 C +HETATM 307 X044 DOP C 1 1.337 8.631 3.187 1.00 0.00 H +HETATM 308 X045 DOP C 1 2.624 9.605 3.829 1.00 0.00 H +HETATM 309 X046 DOP C 1 3.370 8.284 2.460 1.00 0.00 C +HETATM 310 X047 DOP C 1 3.311 7.279 2.049 1.00 0.00 H +HETATM 311 X048 DOP C 1 4.407 8.517 2.719 1.00 0.00 H +HETATM 312 X049 DOP C 1 3.313 8.953 1.582 1.00 0.00 H +HETATM 313 X050 DOP C 1 -3.289 -6.811 2.028 1.00 0.00 C +HETATM 314 X051 DOP C 1 -3.675 -7.969 1.941 1.00 0.00 O +HETATM 315 X052 DOP C 1 -3.349 -5.952 0.937 1.00 0.00 O +HETATM 316 X053 DOP C 1 -2.781 -4.628 0.881 1.00 0.00 C +HETATM 317 X054 DOP C 1 -1.696 -4.632 1.048 1.00 0.00 H +HETATM 318 X055 DOP C 1 -3.227 -4.026 1.723 1.00 0.00 H +HETATM 319 X056 DOP C 1 -3.025 -3.999 -0.485 1.00 0.00 C +HETATM 320 X057 DOP C 1 -4.019 -4.239 -0.745 1.00 0.00 H +HETATM 321 X058 DOP C 1 -2.058 -4.611 -1.501 1.00 0.00 C +HETATM 322 X059 DOP C 1 -1.558 -5.476 -1.057 1.00 0.00 H +HETATM 323 X060 DOP C 1 -1.300 -3.902 -1.765 1.00 0.00 H +HETATM 324 X061 DOP C 1 -2.911 -5.067 -2.518 1.00 0.00 O +HETATM 325 X062 DOP C 1 -2.197 -5.441 -3.953 1.00 0.00 P +HETATM 326 X063 DOP C 1 -1.939 -4.027 -4.662 1.00 0.00 O +HETATM 327 X064 DOP C 1 -0.870 -3.786 -5.563 1.00 0.00 C +HETATM 328 X065 DOP C 1 0.080 -3.917 -5.046 1.00 0.00 H +HETATM 329 X066 DOP C 1 -0.879 -2.767 -5.863 1.00 0.00 H +HETATM 330 X067 DOP C 1 -0.814 -4.666 -6.825 1.00 0.00 C +HETATM 331 X068 DOP C 1 -1.505 -4.329 -7.551 1.00 0.00 H +HETATM 332 X069 DOP C 1 -1.104 -6.124 -6.578 1.00 0.00 N +HETATM 333 X070 DOP C 1 -0.498 -6.383 -5.752 1.00 0.00 H +HETATM 334 X071 DOP C 1 -2.084 -6.344 -6.321 1.00 0.00 H +HETATM 335 X072 DOP C 1 -0.797 -6.654 -7.457 1.00 0.00 H +HETATM 336 X073 DOP C 1 0.467 -4.471 -7.574 1.00 0.00 C +HETATM 337 X074 DOP C 1 -3.151 -6.177 -4.796 1.00 0.00 O +HETATM 338 X075 DOP C 1 -0.882 -6.125 -3.716 1.00 0.00 O +HETATM 339 X076 DOP C 1 -2.952 -2.513 -0.474 1.00 0.00 O +HETATM 340 X077 DOP C 1 -1.837 -1.979 0.040 1.00 0.00 C +HETATM 341 X078 DOP C 1 -0.894 -2.557 0.501 1.00 0.00 O +HETATM 342 X079 DOP C 1 0.833 -3.360 -7.838 1.00 0.00 O +HETATM 343 X080 DOP C 1 0.898 -5.502 -8.099 1.00 0.00 O +HETATM 344 X081 DOP C 1 -1.835 -0.452 -0.062 1.00 0.00 C +HETATM 345 X082 DOP C 1 -1.853 0.117 0.895 1.00 0.00 H +HETATM 346 X083 DOP C 1 -2.709 -0.126 -0.606 1.00 0.00 H +HETATM 347 X084 DOP C 1 -0.618 0.004 -0.826 1.00 0.00 C +HETATM 348 X085 DOP C 1 -0.557 -0.221 -1.887 1.00 0.00 H +HETATM 349 X086 DOP C 1 0.283 -0.474 -0.432 1.00 0.00 H +HETATM 350 X087 DOP C 1 -0.356 1.498 -0.850 1.00 0.00 C +HETATM 351 X088 DOP C 1 -0.164 1.775 0.198 1.00 0.00 H +HETATM 352 X089 DOP C 1 0.557 1.693 -1.417 1.00 0.00 H +HETATM 353 X090 DOP C 1 -1.510 2.318 -1.415 1.00 0.00 C +HETATM 354 X091 DOP C 1 -2.057 1.736 -2.117 1.00 0.00 H +HETATM 355 X092 DOP C 1 -1.029 3.058 -1.993 1.00 0.00 H +HETATM 356 X093 DOP C 1 -2.501 2.904 -0.448 1.00 0.00 C +HETATM 357 X094 DOP C 1 -3.354 3.319 -0.942 1.00 0.00 H +HETATM 358 X095 DOP C 1 -2.899 2.063 0.099 1.00 0.00 H +HETATM 359 X096 DOP C 1 -1.886 3.917 0.561 1.00 0.00 C +HETATM 360 X097 DOP C 1 -2.430 3.755 1.478 1.00 0.00 H +HETATM 361 X098 DOP C 1 -0.877 3.613 0.758 1.00 0.00 H +HETATM 362 X099 DOP C 1 -1.920 5.431 0.401 1.00 0.00 C +HETATM 363 X100 DOP C 1 -1.466 5.865 1.291 1.00 0.00 H +HETATM 364 X101 DOP C 1 -1.262 5.788 -0.355 1.00 0.00 H +HETATM 365 X102 DOP C 1 -3.292 5.992 0.300 1.00 0.00 C +HETATM 366 X103 DOP C 1 -3.933 5.621 -0.510 1.00 0.00 H +HETATM 367 X104 DOP C 1 -3.886 6.952 1.021 1.00 0.00 C +HETATM 368 X105 DOP C 1 -4.871 7.155 0.690 1.00 0.00 H +HETATM 369 X106 DOP C 1 -3.367 7.749 2.118 1.00 0.00 C +HETATM 370 X107 DOP C 1 -4.108 7.863 2.881 1.00 0.00 H +HETATM 371 X108 DOP C 1 -2.523 7.295 2.669 1.00 0.00 H +HETATM 372 X109 DOP C 1 -2.931 9.077 1.554 1.00 0.00 C +HETATM 373 X110 DOP C 1 -3.805 9.638 1.245 1.00 0.00 H +HETATM 374 X111 DOP C 1 -2.542 9.668 2.425 1.00 0.00 H +HETATM 375 X112 DOP C 1 -1.928 9.099 0.419 1.00 0.00 C +HETATM 376 X113 DOP C 1 -2.107 8.349 -0.356 1.00 0.00 H +HETATM 377 X114 DOP C 1 -2.009 10.078 -0.103 1.00 0.00 H +HETATM 378 X115 DOP C 1 -0.502 8.977 0.908 1.00 0.00 C +HETATM 379 X116 DOP C 1 -0.196 9.890 1.306 1.00 0.00 H +HETATM 380 X117 DOP C 1 -0.488 8.186 1.688 1.00 0.00 H +HETATM 381 X118 DOP C 1 0.458 8.502 -0.146 1.00 0.00 C +HETATM 382 X119 DOP C 1 1.377 8.199 0.251 1.00 0.00 H +HETATM 383 X120 DOP C 1 -0.030 7.635 -0.616 1.00 0.00 H +HETATM 384 X121 DOP C 1 0.621 9.425 -1.320 1.00 0.00 C +HETATM 385 X122 DOP C 1 -0.388 9.837 -1.516 1.00 0.00 H +HETATM 386 X123 DOP C 1 1.215 10.329 -1.102 1.00 0.00 H +HETATM 387 X124 DOP C 1 1.332 8.835 -2.551 1.00 0.00 C +HETATM 388 X125 DOP C 1 0.754 7.982 -2.985 1.00 0.00 H +HETATM 389 X126 DOP C 1 1.469 9.530 -3.349 1.00 0.00 H +HETATM 390 X127 DOP C 1 2.756 8.389 -2.260 1.00 0.00 C +HETATM 391 X128 DOP C 1 2.674 7.574 -1.475 1.00 0.00 H +HETATM 392 X129 DOP C 1 3.374 9.233 -1.952 1.00 0.00 H +HETATM 393 X130 DOP C 1 3.283 7.971 -3.149 1.00 0.00 H +TER 394 DOP C 1 +HETATM 395 X000 DPP D 1 3.644 1.637 -8.291 1.00 0.00 C +HETATM 396 X001 DPP D 1 3.222 0.658 -8.281 1.00 0.00 H +HETATM 397 X002 DPP D 1 4.226 1.754 -7.345 1.00 0.00 H +HETATM 398 X003 DPP D 1 4.311 1.687 -9.137 1.00 0.00 H +HETATM 399 X004 DPP D 1 2.422 2.568 -8.449 1.00 0.00 C +HETATM 400 X005 DPP D 1 1.833 2.357 -7.593 1.00 0.00 H +HETATM 401 X006 DPP D 1 1.933 2.197 -9.379 1.00 0.00 H +HETATM 402 X007 DPP D 1 2.619 4.068 -8.514 1.00 0.00 C +HETATM 403 X008 DPP D 1 2.936 4.274 -9.502 1.00 0.00 H +HETATM 404 X009 DPP D 1 3.396 4.468 -7.903 1.00 0.00 H +HETATM 405 X010 DPP D 1 1.356 4.870 -8.192 1.00 0.00 C +HETATM 406 X011 DPP D 1 0.496 4.365 -8.565 1.00 0.00 H +HETATM 407 X012 DPP D 1 1.336 5.730 -8.831 1.00 0.00 H +HETATM 408 X013 DPP D 1 1.323 5.504 -6.796 1.00 0.00 C +HETATM 409 X014 DPP D 1 0.421 6.123 -6.884 1.00 0.00 H +HETATM 410 X015 DPP D 1 2.163 6.136 -6.778 1.00 0.00 H +HETATM 411 X016 DPP D 1 1.187 4.469 -5.707 1.00 0.00 C +HETATM 412 X017 DPP D 1 2.026 3.794 -5.887 1.00 0.00 H +HETATM 413 X018 DPP D 1 0.276 3.879 -5.824 1.00 0.00 H +HETATM 414 X019 DPP D 1 1.436 5.047 -4.359 1.00 0.00 C +HETATM 415 X020 DPP D 1 0.523 5.458 -3.917 1.00 0.00 H +HETATM 416 X021 DPP D 1 2.166 5.863 -4.467 1.00 0.00 H +HETATM 417 X022 DPP D 1 1.881 4.030 -3.409 1.00 0.00 C +HETATM 418 X023 DPP D 1 2.721 3.533 -3.940 1.00 0.00 H +HETATM 419 X024 DPP D 1 1.008 3.356 -3.225 1.00 0.00 H +HETATM 420 X025 DPP D 1 2.345 4.567 -2.041 1.00 0.00 C +HETATM 421 X026 DPP D 1 2.930 5.500 -2.150 1.00 0.00 H +HETATM 422 X027 DPP D 1 2.918 3.806 -1.587 1.00 0.00 H +HETATM 423 X028 DPP D 1 1.211 4.897 -1.087 1.00 0.00 C +HETATM 424 X029 DPP D 1 0.711 3.952 -1.044 1.00 0.00 H +HETATM 425 X030 DPP D 1 0.493 5.622 -1.436 1.00 0.00 H +HETATM 426 X031 DPP D 1 1.704 5.168 0.289 1.00 0.00 C +HETATM 427 X032 DPP D 1 0.824 5.252 0.975 1.00 0.00 H +HETATM 428 X033 DPP D 1 2.205 6.148 0.267 1.00 0.00 H +HETATM 429 X034 DPP D 1 2.731 4.242 0.946 1.00 0.00 C +HETATM 430 X035 DPP D 1 3.176 4.646 1.851 1.00 0.00 H +HETATM 431 X036 DPP D 1 3.602 4.061 0.254 1.00 0.00 H +HETATM 432 X037 DPP D 1 2.223 2.831 1.085 1.00 0.00 C +HETATM 433 X038 DPP D 1 1.934 2.445 0.155 1.00 0.00 H +HETATM 434 X039 DPP D 1 1.427 2.845 1.798 1.00 0.00 H +HETATM 435 X040 DPP D 1 3.286 1.851 1.602 1.00 0.00 C +HETATM 436 X041 DPP D 1 3.963 2.392 2.247 1.00 0.00 H +HETATM 437 X042 DPP D 1 3.928 1.403 0.815 1.00 0.00 H +HETATM 438 X043 DPP D 1 2.686 0.717 2.397 1.00 0.00 C +HETATM 439 X044 DPP D 1 1.744 0.438 1.884 1.00 0.00 H +HETATM 440 X045 DPP D 1 3.411 -0.091 2.399 1.00 0.00 H +HETATM 441 X046 DPP D 1 2.226 1.014 3.791 1.00 0.00 C +HETATM 442 X047 DPP D 1 2.194 2.116 4.286 1.00 0.00 O +HETATM 443 X048 DPP D 1 1.792 -0.008 4.548 1.00 0.00 O +HETATM 444 X049 DPP D 1 1.846 -1.393 4.137 1.00 0.00 C +HETATM 445 X050 DPP D 1 2.695 -1.626 3.507 1.00 0.00 H +HETATM 446 X051 DPP D 1 0.930 -1.623 3.488 1.00 0.00 H +HETATM 447 X052 DPP D 1 1.859 -2.389 5.301 1.00 0.00 C +HETATM 448 X053 DPP D 1 2.902 -2.696 5.433 1.00 0.00 H +HETATM 449 X054 DPP D 1 1.228 -1.926 6.643 1.00 0.00 C +HETATM 450 X055 DPP D 1 0.656 -1.022 6.568 1.00 0.00 H +HETATM 451 X056 DPP D 1 0.500 -2.655 6.984 1.00 0.00 H +HETATM 452 X057 DPP D 1 2.238 -1.732 7.619 1.00 0.00 O +HETATM 453 X058 DPP D 1 1.962 -1.392 9.156 1.00 0.00 P +HETATM 454 X059 DPP D 1 1.562 -2.778 9.685 1.00 0.00 O +HETATM 455 X060 DPP D 1 2.507 -2.800 9.891 1.00 0.00 H +HETATM 456 X061 DPP D 1 3.316 -1.269 9.772 1.00 0.00 O +HETATM 457 X062 DPP D 1 0.997 -0.270 9.246 1.00 0.00 O +HETATM 458 X063 DPP D 1 1.187 -3.634 4.935 1.00 0.00 O +HETATM 459 X064 DPP D 1 1.970 -4.505 4.247 1.00 0.00 C +HETATM 460 X065 DPP D 1 3.183 -4.567 4.308 1.00 0.00 O +HETATM 461 X066 DPP D 1 1.428 -5.585 7.437 1.00 0.00 C +HETATM 462 X067 DPP D 1 0.762 -4.886 6.933 1.00 0.00 H +HETATM 463 X068 DPP D 1 2.413 -5.207 7.582 1.00 0.00 H +HETATM 464 X069 DPP D 1 1.005 -5.759 8.453 1.00 0.00 H +HETATM 465 X070 DPP D 1 1.369 -6.947 6.725 1.00 0.00 C +HETATM 466 X071 DPP D 1 1.804 -7.633 7.474 1.00 0.00 H +HETATM 467 X072 DPP D 1 1.953 -6.768 5.817 1.00 0.00 H +HETATM 468 X073 DPP D 1 -0.065 -7.248 6.339 1.00 0.00 C +HETATM 469 X074 DPP D 1 -0.322 -6.375 5.759 1.00 0.00 H +HETATM 470 X075 DPP D 1 -0.723 -7.360 7.210 1.00 0.00 H +HETATM 471 X076 DPP D 1 -0.366 -8.514 5.527 1.00 0.00 C +HETATM 472 X077 DPP D 1 -1.431 -8.348 5.293 1.00 0.00 H +HETATM 473 X078 DPP D 1 -0.270 -9.351 6.204 1.00 0.00 H +HETATM 474 X079 DPP D 1 0.368 -8.859 4.230 1.00 0.00 C +HETATM 475 X080 DPP D 1 1.456 -8.874 4.405 1.00 0.00 H +HETATM 476 X081 DPP D 1 0.261 -7.991 3.552 1.00 0.00 H +HETATM 477 X082 DPP D 1 -0.150 -10.134 3.518 1.00 0.00 C +HETATM 478 X083 DPP D 1 -1.233 -9.981 3.403 1.00 0.00 H +HETATM 479 X084 DPP D 1 -0.055 -10.959 4.228 1.00 0.00 H +HETATM 480 X085 DPP D 1 0.607 -10.454 2.207 1.00 0.00 C +HETATM 481 X086 DPP D 1 1.167 -11.340 2.392 1.00 0.00 H +HETATM 482 X087 DPP D 1 1.362 -9.706 2.129 1.00 0.00 H +HETATM 483 X088 DPP D 1 -0.310 -10.524 0.980 1.00 0.00 C +HETATM 484 X089 DPP D 1 -0.963 -11.389 1.018 1.00 0.00 H +HETATM 485 X090 DPP D 1 0.398 -10.665 0.118 1.00 0.00 H +HETATM 486 X091 DPP D 1 -1.073 -9.222 0.684 1.00 0.00 C +HETATM 487 X092 DPP D 1 -0.985 -8.615 1.532 1.00 0.00 H +HETATM 488 X093 DPP D 1 -2.108 -9.442 0.585 1.00 0.00 H +HETATM 489 X094 DPP D 1 -0.676 -8.410 -0.511 1.00 0.00 C +HETATM 490 X095 DPP D 1 -1.376 -7.530 -0.574 1.00 0.00 H +HETATM 491 X096 DPP D 1 -0.864 -8.948 -1.437 1.00 0.00 H +HETATM 492 X097 DPP D 1 0.804 -7.950 -0.609 1.00 0.00 C +HETATM 493 X098 DPP D 1 0.874 -7.480 -1.587 1.00 0.00 H +HETATM 494 X099 DPP D 1 1.456 -8.817 -0.647 1.00 0.00 H +HETATM 495 X100 DPP D 1 1.348 -6.990 0.491 1.00 0.00 C +HETATM 496 X101 DPP D 1 2.354 -6.547 0.206 1.00 0.00 H +HETATM 497 X102 DPP D 1 1.637 -7.506 1.463 1.00 0.00 H +HETATM 498 X103 DPP D 1 0.554 -5.781 0.864 1.00 0.00 C +HETATM 499 X104 DPP D 1 -0.422 -6.065 1.241 1.00 0.00 H +HETATM 500 X105 DPP D 1 0.182 -5.296 -0.052 1.00 0.00 H +HETATM 501 X106 DPP D 1 1.213 -4.812 1.909 1.00 0.00 C +HETATM 502 X107 DPP D 1 0.741 -3.855 1.902 1.00 0.00 H +HETATM 503 X108 DPP D 1 2.189 -4.595 1.577 1.00 0.00 H +HETATM 504 X109 DPP D 1 1.172 -5.358 3.284 1.00 0.00 C +HETATM 505 X110 DPP D 1 1.653 -6.297 3.252 1.00 0.00 H +HETATM 506 X111 DPP D 1 0.139 -5.521 3.641 1.00 0.00 H +TER 507 DPP D 1 +HETATM 508 X000 DPP E 1 3.547 -3.009 -9.727 1.00 0.00 C +HETATM 509 X001 DPP E 1 2.970 -2.414 -10.406 1.00 0.00 H +HETATM 510 X002 DPP E 1 2.936 -3.887 -9.558 1.00 0.00 H +HETATM 511 X003 DPP E 1 4.523 -3.245 -10.108 1.00 0.00 H +HETATM 512 X004 DPP E 1 3.582 -2.150 -8.435 1.00 0.00 C +HETATM 513 X005 DPP E 1 2.667 -1.628 -8.334 1.00 0.00 H +HETATM 514 X006 DPP E 1 4.302 -1.361 -8.625 1.00 0.00 H +HETATM 515 X007 DPP E 1 3.946 -2.952 -7.112 1.00 0.00 C +HETATM 516 X008 DPP E 1 4.855 -3.523 -7.228 1.00 0.00 H +HETATM 517 X009 DPP E 1 3.077 -3.621 -7.009 1.00 0.00 H +HETATM 518 X010 DPP E 1 3.964 -2.065 -5.863 1.00 0.00 C +HETATM 519 X011 DPP E 1 4.763 -1.317 -6.018 1.00 0.00 H +HETATM 520 X012 DPP E 1 4.357 -2.784 -5.116 1.00 0.00 H +HETATM 521 X013 DPP E 1 2.719 -1.358 -5.417 1.00 0.00 C +HETATM 522 X014 DPP E 1 1.933 -2.089 -5.286 1.00 0.00 H +HETATM 523 X015 DPP E 1 2.318 -0.782 -6.261 1.00 0.00 H +HETATM 524 X016 DPP E 1 2.757 -0.365 -4.158 1.00 0.00 C +HETATM 525 X017 DPP E 1 2.822 -0.987 -3.279 1.00 0.00 H +HETATM 526 X018 DPP E 1 1.803 0.150 -3.981 1.00 0.00 H +HETATM 527 X019 DPP E 1 3.764 0.801 -4.191 1.00 0.00 C +HETATM 528 X020 DPP E 1 3.379 1.615 -4.863 1.00 0.00 H +HETATM 529 X021 DPP E 1 4.769 0.478 -4.458 1.00 0.00 H +HETATM 530 X022 DPP E 1 4.012 1.463 -2.877 1.00 0.00 C +HETATM 531 X023 DPP E 1 3.123 1.449 -2.216 1.00 0.00 H +HETATM 532 X024 DPP E 1 4.348 2.493 -3.047 1.00 0.00 H +HETATM 533 X025 DPP E 1 5.139 0.874 -2.002 1.00 0.00 C +HETATM 534 X026 DPP E 1 5.244 1.572 -1.167 1.00 0.00 H +HETATM 535 X027 DPP E 1 6.110 0.823 -2.516 1.00 0.00 H +HETATM 536 X028 DPP E 1 4.859 -0.535 -1.457 1.00 0.00 C +HETATM 537 X029 DPP E 1 3.920 -0.738 -1.065 1.00 0.00 H +HETATM 538 X030 DPP E 1 5.472 -0.622 -0.571 1.00 0.00 H +HETATM 539 X031 DPP E 1 5.339 -1.657 -2.343 1.00 0.00 C +HETATM 540 X032 DPP E 1 5.542 -1.332 -3.356 1.00 0.00 H +HETATM 541 X033 DPP E 1 4.519 -2.259 -2.544 1.00 0.00 H +HETATM 542 X034 DPP E 1 6.356 -2.619 -1.787 1.00 0.00 C +HETATM 543 X035 DPP E 1 6.156 -2.950 -0.743 1.00 0.00 H +HETATM 544 X036 DPP E 1 7.344 -2.160 -1.916 1.00 0.00 H +HETATM 545 X037 DPP E 1 6.409 -3.860 -2.662 1.00 0.00 C +HETATM 546 X038 DPP E 1 6.597 -3.579 -3.707 1.00 0.00 H +HETATM 547 X039 DPP E 1 5.363 -4.271 -2.718 1.00 0.00 H +HETATM 548 X040 DPP E 1 7.359 -5.006 -2.218 1.00 0.00 C +HETATM 549 X041 DPP E 1 8.276 -4.945 -2.782 1.00 0.00 H +HETATM 550 X042 DPP E 1 6.953 -6.012 -2.523 1.00 0.00 H +HETATM 551 X043 DPP E 1 7.505 -5.200 -0.740 1.00 0.00 C +HETATM 552 X044 DPP E 1 8.063 -6.130 -0.639 1.00 0.00 H +HETATM 553 X045 DPP E 1 8.143 -4.338 -0.430 1.00 0.00 H +HETATM 554 X046 DPP E 1 6.222 -5.275 0.074 1.00 0.00 C +HETATM 555 X047 DPP E 1 5.186 -5.702 -0.369 1.00 0.00 O +HETATM 556 X048 DPP E 1 6.363 -4.742 1.321 1.00 0.00 O +HETATM 557 X049 DPP E 1 5.129 -4.518 2.047 1.00 0.00 C +HETATM 558 X050 DPP E 1 5.250 -4.497 3.108 1.00 0.00 H +HETATM 559 X051 DPP E 1 4.490 -5.342 1.765 1.00 0.00 H +HETATM 560 X052 DPP E 1 4.470 -3.172 1.689 1.00 0.00 C +HETATM 561 X053 DPP E 1 3.609 -3.085 2.338 1.00 0.00 H +HETATM 562 X054 DPP E 1 5.361 -1.980 2.032 1.00 0.00 C +HETATM 563 X055 DPP E 1 5.238 -1.108 1.373 1.00 0.00 H +HETATM 564 X056 DPP E 1 6.386 -2.283 1.911 1.00 0.00 H +HETATM 565 X057 DPP E 1 5.098 -1.616 3.391 1.00 0.00 O +HETATM 566 X058 DPP E 1 5.805 -0.346 4.053 1.00 0.00 P +HETATM 567 X059 DPP E 1 4.741 0.461 4.887 1.00 0.00 O +HETATM 568 X060 DPP E 1 4.447 0.271 6.221 1.00 0.00 C +HETATM 569 X061 DPP E 1 5.296 0.007 6.836 1.00 0.00 H +HETATM 570 X062 DPP E 1 3.621 -0.476 6.317 1.00 0.00 H +HETATM 571 X063 DPP E 1 4.032 1.743 6.569 1.00 0.00 C +HETATM 572 X064 DPP E 1 3.718 2.265 5.677 1.00 0.00 H +HETATM 573 X065 DPP E 1 4.916 2.254 6.947 1.00 0.00 H +HETATM 574 X066 DPP E 1 2.863 2.079 7.510 1.00 0.00 N +HETATM 575 X067 DPP E 1 1.644 1.491 7.154 1.00 0.00 C +HETATM 576 X068 DPP E 1 1.824 0.443 6.986 1.00 0.00 H +HETATM 577 X069 DPP E 1 1.332 1.933 6.202 1.00 0.00 H +HETATM 578 X070 DPP E 1 0.938 1.628 7.966 1.00 0.00 H +HETATM 579 X071 DPP E 1 3.174 1.670 8.913 1.00 0.00 C +HETATM 580 X072 DPP E 1 2.218 1.483 9.413 1.00 0.00 H +HETATM 581 X073 DPP E 1 3.784 2.415 9.393 1.00 0.00 H +HETATM 582 X074 DPP E 1 3.723 0.749 8.780 1.00 0.00 H +HETATM 583 X075 DPP E 1 2.596 3.546 7.468 1.00 0.00 C +HETATM 584 X076 DPP E 1 3.476 4.037 7.829 1.00 0.00 H +HETATM 585 X077 DPP E 1 1.667 3.868 7.992 1.00 0.00 H +HETATM 586 X078 DPP E 1 2.548 3.729 6.417 1.00 0.00 H +HETATM 587 X079 DPP E 1 6.280 0.610 3.000 1.00 0.00 O +HETATM 588 X080 DPP E 1 6.856 -0.668 5.076 1.00 0.00 O +HETATM 589 X081 DPP E 1 3.898 -3.150 0.364 1.00 0.00 O +HETATM 590 X082 DPP E 1 2.705 -2.521 0.252 1.00 0.00 C +HETATM 591 X083 DPP E 1 2.276 -1.700 1.038 1.00 0.00 O +HETATM 592 X084 DPP E 1 4.296 -8.415 5.690 1.00 0.00 C +HETATM 593 X085 DPP E 1 4.569 -9.468 5.676 1.00 0.00 H +HETATM 594 X086 DPP E 1 4.750 -7.928 6.592 1.00 0.00 H +HETATM 595 X087 DPP E 1 3.221 -8.455 5.870 1.00 0.00 H +HETATM 596 X088 DPP E 1 4.536 -7.804 4.293 1.00 0.00 C +HETATM 597 X089 DPP E 1 5.518 -7.372 4.129 1.00 0.00 H +HETATM 598 X090 DPP E 1 3.805 -6.971 4.213 1.00 0.00 H +HETATM 599 X091 DPP E 1 4.245 -8.767 3.134 1.00 0.00 C +HETATM 600 X092 DPP E 1 3.255 -9.188 3.209 1.00 0.00 H +HETATM 601 X093 DPP E 1 4.936 -9.654 3.256 1.00 0.00 H +HETATM 602 X094 DPP E 1 4.556 -8.181 1.768 1.00 0.00 C +HETATM 603 X095 DPP E 1 5.587 -7.821 1.679 1.00 0.00 H +HETATM 604 X096 DPP E 1 3.908 -7.319 1.753 1.00 0.00 H +HETATM 605 X097 DPP E 1 4.212 -9.137 0.596 1.00 0.00 C +HETATM 606 X098 DPP E 1 4.895 -9.731 1.159 1.00 0.00 H +HETATM 607 X099 DPP E 1 4.375 -8.177 0.140 1.00 0.00 H +HETATM 608 X100 DPP E 1 5.050 -9.572 -0.676 1.00 0.00 C +HETATM 609 X101 DPP E 1 5.221 -10.645 -0.514 1.00 0.00 H +HETATM 610 X102 DPP E 1 6.002 -9.011 -0.650 1.00 0.00 H +HETATM 611 X103 DPP E 1 4.306 -9.479 -2.019 1.00 0.00 C +HETATM 612 X104 DPP E 1 3.341 -9.986 -1.931 1.00 0.00 H +HETATM 613 X105 DPP E 1 4.884 -10.079 -2.734 1.00 0.00 H +HETATM 614 X106 DPP E 1 4.132 -8.105 -2.695 1.00 0.00 C +HETATM 615 X107 DPP E 1 5.154 -7.638 -2.774 1.00 0.00 H +HETATM 616 X108 DPP E 1 3.437 -7.496 -2.113 1.00 0.00 H +HETATM 617 X109 DPP E 1 3.592 -8.312 -4.116 1.00 0.00 C +HETATM 618 X110 DPP E 1 2.506 -8.493 -4.036 1.00 0.00 H +HETATM 619 X111 DPP E 1 4.113 -9.173 -4.587 1.00 0.00 H +HETATM 620 X112 DPP E 1 3.865 -7.070 -4.963 1.00 0.00 C +HETATM 621 X113 DPP E 1 3.317 -7.111 -5.905 1.00 0.00 H +HETATM 622 X114 DPP E 1 4.905 -6.932 -5.266 1.00 0.00 H +HETATM 623 X115 DPP E 1 3.548 -5.759 -4.282 1.00 0.00 C +HETATM 624 X116 DPP E 1 3.859 -4.932 -4.895 1.00 0.00 H +HETATM 625 X117 DPP E 1 4.187 -5.670 -3.493 1.00 0.00 H +HETATM 626 X118 DPP E 1 2.051 -5.613 -3.822 1.00 0.00 C +HETATM 627 X119 DPP E 1 1.640 -6.434 -3.293 1.00 0.00 H +HETATM 628 X120 DPP E 1 1.469 -5.599 -4.739 1.00 0.00 H +HETATM 629 X121 DPP E 1 1.811 -4.302 -3.064 1.00 0.00 C +HETATM 630 X122 DPP E 1 0.764 -4.289 -2.741 1.00 0.00 H +HETATM 631 X123 DPP E 1 1.965 -3.363 -3.706 1.00 0.00 H +HETATM 632 X124 DPP E 1 2.392 -4.111 -1.669 1.00 0.00 C +HETATM 633 X125 DPP E 1 3.478 -4.198 -1.685 1.00 0.00 H +HETATM 634 X126 DPP E 1 2.068 -4.898 -1.012 1.00 0.00 H +HETATM 635 X127 DPP E 1 1.969 -2.782 -1.008 1.00 0.00 C +HETATM 636 X128 DPP E 1 0.926 -2.857 -0.772 1.00 0.00 H +HETATM 637 X129 DPP E 1 2.122 -1.975 -1.665 1.00 0.00 H +TER 638 DPP E 1 +HETATM 639 X000 DPP F 1 4.906 5.642 -5.172 1.00 0.00 C +HETATM 640 X001 DPP F 1 4.369 5.823 -4.264 1.00 0.00 H +HETATM 641 X002 DPP F 1 4.131 5.598 -5.957 1.00 0.00 H +HETATM 642 X003 DPP F 1 5.461 6.531 -5.353 1.00 0.00 H +HETATM 643 X004 DPP F 1 5.669 4.409 -5.117 1.00 0.00 C +HETATM 644 X005 DPP F 1 5.010 3.644 -4.818 1.00 0.00 H +HETATM 645 X006 DPP F 1 6.324 4.502 -4.285 1.00 0.00 H +HETATM 646 X007 DPP F 1 6.423 3.902 -6.428 1.00 0.00 C +HETATM 647 X008 DPP F 1 6.971 4.808 -6.738 1.00 0.00 H +HETATM 648 X009 DPP F 1 5.751 3.593 -7.187 1.00 0.00 H +HETATM 649 X010 DPP F 1 7.461 2.810 -6.128 1.00 0.00 C +HETATM 650 X011 DPP F 1 8.147 3.231 -5.393 1.00 0.00 H +HETATM 651 X012 DPP F 1 8.060 2.641 -7.056 1.00 0.00 H +HETATM 652 X013 DPP F 1 6.952 1.502 -5.554 1.00 0.00 C +HETATM 653 X014 DPP F 1 6.197 1.121 -6.184 1.00 0.00 H +HETATM 654 X015 DPP F 1 6.508 1.565 -4.630 1.00 0.00 H +HETATM 655 X016 DPP F 1 8.032 0.435 -5.378 1.00 0.00 C +HETATM 656 X017 DPP F 1 8.562 0.187 -6.323 1.00 0.00 H +HETATM 657 X018 DPP F 1 7.563 -0.531 -5.232 1.00 0.00 H +HETATM 658 X019 DPP F 1 9.050 0.747 -4.255 1.00 0.00 C +HETATM 659 X020 DPP F 1 8.557 1.028 -3.398 1.00 0.00 H +HETATM 660 X021 DPP F 1 9.743 1.504 -4.469 1.00 0.00 H +HETATM 661 X022 DPP F 1 9.833 -0.548 -3.785 1.00 0.00 C +HETATM 662 X023 DPP F 1 9.997 -1.212 -4.631 1.00 0.00 H +HETATM 663 X024 DPP F 1 9.301 -1.091 -3.025 1.00 0.00 H +HETATM 664 X025 DPP F 1 11.270 -0.333 -3.431 1.00 0.00 C +HETATM 665 X026 DPP F 1 11.803 -0.208 -4.341 1.00 0.00 H +HETATM 666 X027 DPP F 1 11.654 -1.296 -3.034 1.00 0.00 H +HETATM 667 X028 DPP F 1 11.694 0.783 -2.423 1.00 0.00 C +HETATM 668 X029 DPP F 1 10.951 1.541 -2.301 1.00 0.00 H +HETATM 669 X030 DPP F 1 12.549 1.251 -2.825 1.00 0.00 H +HETATM 670 X031 DPP F 1 12.102 0.351 -1.045 1.00 0.00 C +HETATM 671 X032 DPP F 1 12.883 -0.445 -1.129 1.00 0.00 H +HETATM 672 X033 DPP F 1 11.249 -0.146 -0.627 1.00 0.00 H +HETATM 673 X034 DPP F 1 12.506 1.501 -0.089 1.00 0.00 C +HETATM 674 X035 DPP F 1 13.203 2.163 -0.607 1.00 0.00 H +HETATM 675 X036 DPP F 1 12.882 1.024 0.836 1.00 0.00 H +HETATM 676 X037 DPP F 1 11.379 2.409 0.336 1.00 0.00 C +HETATM 677 X038 DPP F 1 10.533 1.885 0.722 1.00 0.00 H +HETATM 678 X039 DPP F 1 11.045 3.042 -0.475 1.00 0.00 H +HETATM 679 X040 DPP F 1 11.734 3.393 1.423 1.00 0.00 C +HETATM 680 X041 DPP F 1 12.502 4.022 1.077 1.00 0.00 H +HETATM 681 X042 DPP F 1 12.080 2.877 2.292 1.00 0.00 H +HETATM 682 X043 DPP F 1 10.641 4.346 1.794 1.00 0.00 C +HETATM 683 X044 DPP F 1 11.005 5.181 2.429 1.00 0.00 H +HETATM 684 X045 DPP F 1 10.195 4.952 0.926 1.00 0.00 H +HETATM 685 X046 DPP F 1 9.523 3.666 2.526 1.00 0.00 C +HETATM 686 X047 DPP F 1 9.709 2.846 3.427 1.00 0.00 O +HETATM 687 X048 DPP F 1 8.316 4.035 2.023 1.00 0.00 O +HETATM 688 X049 DPP F 1 7.034 3.532 2.535 1.00 0.00 C +HETATM 689 X050 DPP F 1 7.195 2.774 3.325 1.00 0.00 H +HETATM 690 X051 DPP F 1 6.478 3.003 1.736 1.00 0.00 H +HETATM 691 X052 DPP F 1 6.184 4.708 2.985 1.00 0.00 C +HETATM 692 X053 DPP F 1 6.790 5.490 3.410 1.00 0.00 H +HETATM 693 X054 DPP F 1 5.140 4.366 4.035 1.00 0.00 C +HETATM 694 X055 DPP F 1 4.283 3.827 3.666 1.00 0.00 H +HETATM 695 X056 DPP F 1 4.756 5.376 4.254 1.00 0.00 H +HETATM 696 X057 DPP F 1 5.620 3.686 5.180 1.00 0.00 O 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715 X076 DPP F 1 4.609 -5.353 6.485 1.00 0.00 H +HETATM 716 X077 DPP F 1 6.189 -6.012 6.544 1.00 0.00 H +HETATM 717 X078 DPP F 1 5.552 -5.433 5.033 1.00 0.00 H +HETATM 718 X079 DPP F 1 6.168 -3.865 6.400 1.00 0.00 C +HETATM 719 X080 DPP F 1 6.101 -3.790 7.472 1.00 0.00 H +HETATM 720 X081 DPP F 1 5.615 -3.090 5.904 1.00 0.00 H +HETATM 721 X082 DPP F 1 7.558 -3.625 5.943 1.00 0.00 C +HETATM 722 X083 DPP F 1 8.176 -4.344 6.442 1.00 0.00 H +HETATM 723 X084 DPP F 1 7.965 -2.681 6.271 1.00 0.00 H +HETATM 724 X085 DPP F 1 7.667 -3.756 4.424 1.00 0.00 C +HETATM 725 X086 DPP F 1 6.985 -3.085 3.951 1.00 0.00 H +HETATM 726 X087 DPP F 1 7.359 -4.687 4.015 1.00 0.00 H +HETATM 727 X088 DPP F 1 9.041 -3.415 3.901 1.00 0.00 C +HETATM 728 X089 DPP F 1 9.637 -4.256 4.154 1.00 0.00 H +HETATM 729 X090 DPP F 1 9.433 -2.554 4.465 1.00 0.00 H +HETATM 730 X091 DPP F 1 9.071 -3.130 2.378 1.00 0.00 C +HETATM 731 X092 DPP F 1 8.308 -3.733 1.888 1.00 0.00 H +HETATM 732 X093 DPP F 1 9.965 -3.386 1.868 1.00 0.00 H +HETATM 733 X094 DPP F 1 8.817 -1.648 2.170 1.00 0.00 C +HETATM 734 X095 DPP F 1 9.662 -1.064 2.619 1.00 0.00 H +HETATM 735 X096 DPP F 1 7.928 -1.353 2.721 1.00 0.00 H +HETATM 736 X097 DPP F 1 8.717 -1.302 0.716 1.00 0.00 C +HETATM 737 X098 DPP F 1 8.112 -2.046 0.233 1.00 0.00 H +HETATM 738 X099 DPP F 1 9.651 -1.295 0.148 1.00 0.00 H +HETATM 739 X100 DPP F 1 8.151 0.086 0.579 1.00 0.00 C +HETATM 740 X101 DPP F 1 7.130 -0.053 0.861 1.00 0.00 H +HETATM 741 X102 DPP F 1 8.583 0.699 1.378 1.00 0.00 H +HETATM 742 X103 DPP F 1 8.273 0.858 -0.782 1.00 0.00 C +HETATM 743 X104 DPP F 1 7.743 0.234 -1.497 1.00 0.00 H +HETATM 744 X105 DPP F 1 9.319 0.870 -0.970 1.00 0.00 H +HETATM 745 X106 DPP F 1 7.793 2.312 -0.644 1.00 0.00 C +HETATM 746 X107 DPP F 1 8.533 2.765 -0.041 1.00 0.00 H +HETATM 747 X108 DPP F 1 6.798 2.280 -0.155 1.00 0.00 H +HETATM 748 X109 DPP F 1 7.794 3.210 -1.921 1.00 0.00 C +HETATM 749 X110 DPP F 1 7.104 2.812 -2.647 1.00 0.00 H +HETATM 750 X111 DPP F 1 8.780 3.250 -2.432 1.00 0.00 H +HETATM 751 X112 DPP F 1 7.423 4.652 -1.633 1.00 0.00 C +HETATM 752 X113 DPP F 1 7.572 5.272 -2.513 1.00 0.00 H +HETATM 753 X114 DPP F 1 8.047 5.058 -0.850 1.00 0.00 H +HETATM 754 X115 DPP F 1 5.950 4.887 -1.182 1.00 0.00 C +HETATM 755 X116 DPP F 1 5.591 4.035 -0.574 1.00 0.00 H +HETATM 756 X117 DPP F 1 5.324 4.774 -2.096 1.00 0.00 H +HETATM 757 X118 DPP F 1 5.551 6.205 -0.320 1.00 0.00 C +HETATM 758 X119 DPP F 1 4.487 6.448 -0.339 1.00 0.00 H +HETATM 759 X120 DPP F 1 5.993 7.101 -0.790 1.00 0.00 H +TER 760 DPP F 1 +ENDMDL +MODEL 2 +HETATM 1 X000 DOP A 1 -7.927 -0.363 -2.673 1.00 0.00 C +HETATM 2 X001 DOP A 1 -7.281 -0.402 -3.544 1.00 0.00 H +HETATM 3 X002 DOP A 1 -8.864 0.124 -3.059 1.00 0.00 H +HETATM 4 X003 DOP A 1 -8.322 -1.753 -2.183 1.00 0.00 C +HETATM 5 X004 DOP A 1 -8.075 -2.383 -2.996 1.00 0.00 H +HETATM 6 X005 DOP A 1 -7.630 -2.072 -1.406 1.00 0.00 H +HETATM 7 X006 DOP A 1 -9.790 -1.938 -1.762 1.00 0.00 C +HETATM 8 X007 DOP A 1 -10.454 -1.346 -2.463 1.00 0.00 H +HETATM 9 X008 DOP A 1 -10.125 -2.961 -2.013 1.00 0.00 H +HETATM 10 X009 DOP A 1 -10.120 -1.716 -0.227 1.00 0.00 C +HETATM 11 X010 DOP A 1 -10.506 -2.684 0.130 1.00 0.00 H +HETATM 12 X011 DOP A 1 -9.233 -1.586 0.367 1.00 0.00 H +HETATM 13 X012 DOP A 1 -11.098 -0.624 0.052 1.00 0.00 C +HETATM 14 X013 DOP A 1 -12.060 -0.924 -0.405 1.00 0.00 H +HETATM 15 X014 DOP A 1 -11.261 -0.494 1.067 1.00 0.00 H +HETATM 16 X015 DOP A 1 -10.697 0.763 -0.586 1.00 0.00 C +HETATM 17 X016 DOP A 1 -9.765 1.094 -0.227 1.00 0.00 H +HETATM 18 X017 DOP A 1 -10.594 0.766 -1.661 1.00 0.00 H +HETATM 19 X018 DOP A 1 -11.701 1.816 -0.419 1.00 0.00 C +HETATM 20 X019 DOP A 1 -12.582 1.712 -1.080 1.00 0.00 H +HETATM 21 X020 DOP A 1 -12.125 1.699 0.598 1.00 0.00 H +HETATM 22 X021 DOP A 1 -11.200 3.202 -0.591 1.00 0.00 C +HETATM 23 X022 DOP A 1 -11.233 3.885 0.238 1.00 0.00 H +HETATM 24 X023 DOP A 1 -10.726 3.820 -1.715 1.00 0.00 C +HETATM 25 X024 DOP A 1 -10.341 4.798 -1.620 1.00 0.00 H +HETATM 26 X025 DOP A 1 -10.470 3.185 -3.075 1.00 0.00 C +HETATM 27 X026 DOP A 1 -9.813 3.897 -3.605 1.00 0.00 H +HETATM 28 X027 DOP A 1 -9.893 2.265 -2.978 1.00 0.00 H +HETATM 29 X028 DOP A 1 -11.716 3.033 -3.969 1.00 0.00 C +HETATM 30 X029 DOP A 1 -12.542 2.648 -3.346 1.00 0.00 H +HETATM 31 X030 DOP A 1 -11.999 4.022 -4.375 1.00 0.00 H +HETATM 32 X031 DOP A 1 -11.488 2.185 -5.234 1.00 0.00 C +HETATM 33 X032 DOP A 1 -12.419 2.268 -5.794 1.00 0.00 H +HETATM 34 X033 DOP A 1 -10.676 2.534 -5.828 1.00 0.00 H +HETATM 35 X034 DOP A 1 -11.233 0.700 -4.924 1.00 0.00 C +HETATM 36 X035 DOP A 1 -10.520 0.577 -4.057 1.00 0.00 H +HETATM 37 X036 DOP A 1 -12.125 0.254 -4.388 1.00 0.00 H +HETATM 38 X037 DOP A 1 -10.580 -0.056 -6.084 1.00 0.00 C +HETATM 39 X038 DOP A 1 -11.305 -0.089 -6.987 1.00 0.00 H +HETATM 40 X039 DOP A 1 -9.822 0.637 -6.426 1.00 0.00 H +HETATM 41 X040 DOP A 1 -9.856 -1.361 -5.753 1.00 0.00 C +HETATM 42 X041 DOP A 1 -9.109 -1.511 -6.582 1.00 0.00 H +HETATM 43 X042 DOP A 1 -9.330 -1.303 -4.833 1.00 0.00 H +HETATM 44 X043 DOP A 1 -10.853 -2.556 -5.754 1.00 0.00 C +HETATM 45 X044 DOP A 1 -11.661 -2.447 -5.070 1.00 0.00 H +HETATM 46 X045 DOP A 1 -11.288 -2.628 -6.801 1.00 0.00 H +HETATM 47 X046 DOP A 1 -10.119 -3.845 -5.457 1.00 0.00 C +HETATM 48 X047 DOP A 1 -10.777 -4.632 -5.174 1.00 0.00 H +HETATM 49 X048 DOP A 1 -9.384 -3.622 -4.613 1.00 0.00 H +HETATM 50 X049 DOP A 1 -9.621 -4.173 -6.387 1.00 0.00 H +HETATM 51 X050 DOP A 1 -7.318 0.510 -1.614 1.00 0.00 C +HETATM 52 X051 DOP A 1 -7.471 0.270 -0.434 1.00 0.00 O +HETATM 53 X052 DOP A 1 -6.757 1.615 -2.199 1.00 0.00 O +HETATM 54 X053 DOP A 1 -6.087 2.621 -1.348 1.00 0.00 C +HETATM 55 X054 DOP A 1 -5.390 3.213 -1.983 1.00 0.00 H +HETATM 56 X055 DOP A 1 -5.428 2.103 -0.613 1.00 0.00 H +HETATM 57 X056 DOP A 1 -7.130 3.484 -0.644 1.00 0.00 C +HETATM 58 X057 DOP A 1 -8.117 3.310 -1.169 1.00 0.00 H +HETATM 59 X058 DOP A 1 -6.712 5.024 -0.617 1.00 0.00 C +HETATM 60 X059 DOP A 1 -6.094 5.169 0.258 1.00 0.00 H +HETATM 61 X060 DOP A 1 -7.563 5.651 -0.570 1.00 0.00 H +HETATM 62 X061 DOP A 1 -6.015 5.456 -1.781 1.00 0.00 O +HETATM 63 X062 DOP A 1 -6.766 5.717 -3.143 1.00 0.00 P +HETATM 64 X063 DOP A 1 -6.489 4.323 -3.881 1.00 0.00 O +HETATM 65 X064 DOP A 1 -7.212 3.989 -5.048 1.00 0.00 C +HETATM 66 X065 DOP A 1 -6.602 4.352 -5.886 1.00 0.00 H +HETATM 67 X066 DOP A 1 -8.165 4.489 -5.039 1.00 0.00 H +HETATM 68 X067 DOP A 1 -7.404 2.445 -5.093 1.00 0.00 C +HETATM 69 X068 DOP A 1 -8.042 2.212 -4.193 1.00 0.00 H +HETATM 70 X069 DOP A 1 -7.954 2.182 -5.995 1.00 0.00 H +HETATM 71 X070 DOP A 1 -6.149 1.601 -5.243 1.00 0.00 N +HETATM 72 X071 DOP A 1 -5.636 1.773 -6.161 1.00 0.00 H +HETATM 73 X072 DOP A 1 -5.466 1.582 -4.412 1.00 0.00 H +HETATM 74 X073 DOP A 1 -6.366 0.571 -5.348 1.00 0.00 H +HETATM 75 X074 DOP A 1 -6.061 6.677 -3.970 1.00 0.00 O +HETATM 76 X075 DOP A 1 -8.207 5.823 -2.835 1.00 0.00 O +HETATM 77 X076 DOP A 1 -7.284 2.833 0.609 1.00 0.00 O +HETATM 78 X077 DOP A 1 -8.314 3.310 1.406 1.00 0.00 C +HETATM 79 X078 DOP A 1 -8.744 4.453 1.378 1.00 0.00 O +HETATM 80 X079 DOP A 1 -8.905 2.307 2.391 1.00 0.00 C +HETATM 81 X080 DOP A 1 -8.126 1.545 2.635 1.00 0.00 H +HETATM 82 X081 DOP A 1 -9.674 1.749 1.905 1.00 0.00 H +HETATM 83 X082 DOP A 1 -9.329 2.858 3.707 1.00 0.00 C +HETATM 84 X083 DOP A 1 -9.843 3.764 3.510 1.00 0.00 H +HETATM 85 X084 DOP A 1 -8.470 3.137 4.364 1.00 0.00 H +HETATM 86 X085 DOP A 1 -10.180 1.869 4.498 1.00 0.00 C +HETATM 87 X086 DOP A 1 -10.533 2.247 5.472 1.00 0.00 H +HETATM 88 X087 DOP A 1 -11.041 1.701 3.868 1.00 0.00 H +HETATM 89 X088 DOP A 1 -9.521 0.449 4.853 1.00 0.00 C +HETATM 90 X089 DOP A 1 -9.850 0.171 5.877 1.00 0.00 H +HETATM 91 X090 DOP A 1 -8.452 0.512 4.886 1.00 0.00 H +HETATM 92 X091 DOP A 1 -10.027 -0.603 3.898 1.00 0.00 C +HETATM 93 X092 DOP A 1 -10.889 -1.101 4.267 1.00 0.00 H +HETATM 94 X093 DOP A 1 -10.343 -0.059 2.977 1.00 0.00 H +HETATM 95 X094 DOP A 1 -8.973 -1.673 3.694 1.00 0.00 C +HETATM 96 X095 DOP A 1 -8.009 -1.200 3.699 1.00 0.00 H +HETATM 97 X096 DOP A 1 -9.233 -2.180 2.750 1.00 0.00 H +HETATM 98 X097 DOP A 1 -8.911 -2.742 4.749 1.00 0.00 C +HETATM 99 X098 DOP A 1 -9.357 -2.331 5.640 1.00 0.00 H +HETATM 100 X099 DOP A 1 -9.579 -3.538 4.460 1.00 0.00 H +HETATM 101 X100 DOP A 1 -7.521 -3.287 5.027 1.00 0.00 C +HETATM 102 X101 DOP A 1 -7.276 -4.144 4.501 1.00 0.00 H +HETATM 103 X102 DOP A 1 -6.592 -2.573 5.745 1.00 0.00 C +HETATM 104 X103 DOP A 1 -5.578 -2.932 5.692 1.00 0.00 H +HETATM 105 X104 DOP A 1 -6.885 -1.261 6.474 1.00 0.00 C +HETATM 106 X105 DOP A 1 -6.978 -0.486 5.730 1.00 0.00 H +HETATM 107 X106 DOP A 1 -7.891 -1.259 6.863 1.00 0.00 H +HETATM 108 X107 DOP A 1 -5.800 -0.837 7.394 1.00 0.00 C +HETATM 109 X108 DOP A 1 -4.975 -0.569 6.771 1.00 0.00 H +HETATM 110 X109 DOP A 1 -6.182 0.061 7.984 1.00 0.00 H +HETATM 111 X110 DOP A 1 -5.374 -1.886 8.394 1.00 0.00 C +HETATM 112 X111 DOP A 1 -6.290 -2.369 8.848 1.00 0.00 H +HETATM 113 X112 DOP A 1 -5.048 -2.769 7.902 1.00 0.00 H +HETATM 114 X113 DOP A 1 -4.415 -1.309 9.433 1.00 0.00 C +HETATM 115 X114 DOP A 1 -4.563 -0.268 9.741 1.00 0.00 H +HETATM 116 X115 DOP A 1 -4.688 -1.727 10.447 1.00 0.00 H +HETATM 117 X116 DOP A 1 -2.913 -1.593 9.257 1.00 0.00 C +HETATM 118 X117 DOP A 1 -2.328 -1.049 9.979 1.00 0.00 H +HETATM 119 X118 DOP A 1 -2.776 -2.678 9.391 1.00 0.00 H +HETATM 120 X119 DOP A 1 -2.374 -1.246 7.925 1.00 0.00 C +HETATM 121 X120 DOP A 1 -1.490 -1.842 7.843 1.00 0.00 H +HETATM 122 X121 DOP A 1 -2.919 -1.674 7.096 1.00 0.00 H +HETATM 123 X122 DOP A 1 -1.913 0.224 7.673 1.00 0.00 C +HETATM 124 X123 DOP A 1 -1.092 0.508 8.374 1.00 0.00 H +HETATM 125 X124 DOP A 1 -1.562 0.315 6.652 1.00 0.00 H +HETATM 126 X125 DOP A 1 -2.999 1.201 7.902 1.00 0.00 C +HETATM 127 X126 DOP A 1 -3.382 1.330 8.932 1.00 0.00 H +HETATM 128 X127 DOP A 1 -3.926 1.152 7.361 1.00 0.00 H +HETATM 129 X128 DOP A 1 -2.550 2.123 7.694 1.00 0.00 H +TER 130 DOP A 1 +HETATM 131 X000 DOP B 1 -6.827 -6.206 -1.585 1.00 0.00 C +HETATM 132 X001 DOP B 1 -6.699 -7.211 -1.913 1.00 0.00 H +HETATM 133 X002 DOP B 1 -5.820 -5.880 -1.593 1.00 0.00 H +HETATM 134 X003 DOP B 1 -7.436 -6.149 -0.201 1.00 0.00 C +HETATM 135 X004 DOP B 1 -8.376 -6.610 -0.200 1.00 0.00 H +HETATM 136 X005 DOP B 1 -6.807 -6.779 0.483 1.00 0.00 H +HETATM 137 X006 DOP B 1 -7.642 -4.728 0.421 1.00 0.00 C +HETATM 138 X007 DOP B 1 -8.502 -4.271 -0.087 1.00 0.00 H +HETATM 139 X008 DOP B 1 -7.961 -4.764 1.478 1.00 0.00 H +HETATM 140 X009 DOP B 1 -6.380 -3.782 0.391 1.00 0.00 C +HETATM 141 X010 DOP B 1 -5.491 -4.316 0.680 1.00 0.00 H +HETATM 142 X011 DOP B 1 -6.156 -3.388 -0.593 1.00 0.00 H +HETATM 143 X012 DOP B 1 -6.495 -2.621 1.410 1.00 0.00 C +HETATM 144 X013 DOP B 1 -7.474 -2.199 1.323 1.00 0.00 H +HETATM 145 X014 DOP B 1 -6.573 -2.978 2.481 1.00 0.00 H +HETATM 146 X015 DOP B 1 -5.405 -1.645 1.279 1.00 0.00 C +HETATM 147 X016 DOP B 1 -4.422 -2.103 1.451 1.00 0.00 H +HETATM 148 X017 DOP B 1 -5.410 -1.388 0.225 1.00 0.00 H +HETATM 149 X018 DOP B 1 -5.567 -0.405 2.135 1.00 0.00 C +HETATM 150 X019 DOP B 1 -6.595 -0.042 2.091 1.00 0.00 H +HETATM 151 X020 DOP B 1 -5.314 -0.604 3.150 1.00 0.00 H +HETATM 152 X021 DOP B 1 -4.744 0.717 1.754 1.00 0.00 C +HETATM 153 X022 DOP B 1 -4.155 0.571 0.858 1.00 0.00 H +HETATM 154 X023 DOP B 1 -4.804 1.929 2.313 1.00 0.00 C +HETATM 155 X024 DOP B 1 -4.193 2.723 1.927 1.00 0.00 H +HETATM 156 X025 DOP B 1 -5.398 2.207 3.645 1.00 0.00 C +HETATM 157 X026 DOP B 1 -6.123 1.453 3.964 1.00 0.00 H +HETATM 158 X027 DOP B 1 -4.557 2.014 4.340 1.00 0.00 H +HETATM 159 X028 DOP B 1 -5.948 3.578 3.886 1.00 0.00 C +HETATM 160 X029 DOP B 1 -6.613 3.767 3.054 1.00 0.00 H +HETATM 161 X030 DOP B 1 -6.530 3.654 4.802 1.00 0.00 H +HETATM 162 X031 DOP B 1 -4.887 4.696 3.820 1.00 0.00 C +HETATM 163 X032 DOP B 1 -3.945 4.378 3.325 1.00 0.00 H +HETATM 164 X033 DOP B 1 -5.348 5.490 3.317 1.00 0.00 H +HETATM 165 X034 DOP B 1 -4.558 5.431 5.154 1.00 0.00 C +HETATM 166 X035 DOP B 1 -3.665 5.994 4.922 1.00 0.00 H +HETATM 167 X036 DOP B 1 -5.362 6.193 5.227 1.00 0.00 H +HETATM 168 X037 DOP B 1 -4.450 4.523 6.384 1.00 0.00 C +HETATM 169 X038 DOP B 1 -5.428 4.244 6.766 1.00 0.00 H +HETATM 170 X039 DOP B 1 -3.913 3.629 6.130 1.00 0.00 H +HETATM 171 X040 DOP B 1 -3.897 5.046 7.671 1.00 0.00 C +HETATM 172 X041 DOP B 1 -4.468 5.921 8.036 1.00 0.00 H +HETATM 173 X042 DOP B 1 -4.065 4.347 8.505 1.00 0.00 H +HETATM 174 X043 DOP B 1 -2.439 5.309 7.710 1.00 0.00 C +HETATM 175 X044 DOP B 1 -2.060 5.215 8.672 1.00 0.00 H +HETATM 176 X045 DOP B 1 -1.881 4.409 7.201 1.00 0.00 H +HETATM 177 X046 DOP B 1 -1.989 6.675 7.190 1.00 0.00 C +HETATM 178 X047 DOP B 1 -2.652 7.430 7.619 1.00 0.00 H +HETATM 179 X048 DOP B 1 -1.891 6.940 6.143 1.00 0.00 H +HETATM 180 X049 DOP B 1 -0.925 6.781 7.509 1.00 0.00 H +HETATM 181 X050 DOP B 1 -7.810 -5.459 -2.503 1.00 0.00 C +HETATM 182 X051 DOP B 1 -8.959 -5.724 -2.560 1.00 0.00 O +HETATM 183 X052 DOP B 1 -7.222 -4.520 -3.300 1.00 0.00 O +HETATM 184 X053 DOP B 1 -5.801 -4.352 -3.512 1.00 0.00 C +HETATM 185 X054 DOP B 1 -5.340 -5.225 -4.032 1.00 0.00 H +HETATM 186 X055 DOP B 1 -5.246 -4.272 -2.565 1.00 0.00 H +HETATM 187 X056 DOP B 1 -5.438 -3.064 -4.248 1.00 0.00 C +HETATM 188 X057 DOP B 1 -6.285 -2.232 -4.159 1.00 0.00 H +HETATM 189 X058 DOP B 1 -5.096 -3.339 -5.699 1.00 0.00 C +HETATM 190 X059 DOP B 1 -5.989 -3.652 -6.169 1.00 0.00 H +HETATM 191 X060 DOP B 1 -4.364 -4.131 -5.850 1.00 0.00 H +HETATM 192 X061 DOP B 1 -4.639 -2.111 -6.231 1.00 0.00 O +HETATM 193 X062 DOP B 1 -5.498 -0.990 -7.014 1.00 0.00 P +HETATM 194 X063 DOP B 1 -5.511 -1.417 -8.545 1.00 0.00 O +HETATM 195 X064 DOP B 1 -6.218 -0.750 -9.553 1.00 0.00 C +HETATM 196 X065 DOP B 1 -7.310 -0.896 -9.507 1.00 0.00 H +HETATM 197 X066 DOP B 1 -5.879 -1.216 -10.452 1.00 0.00 H +HETATM 198 X067 DOP B 1 -5.986 0.797 -9.598 1.00 0.00 C +HETATM 199 X068 DOP B 1 -6.288 1.076 -10.598 1.00 0.00 H +HETATM 200 X069 DOP B 1 -4.593 0.966 -9.441 1.00 0.00 O +HETATM 201 X070 DOP B 1 -4.271 0.426 -8.691 1.00 0.00 H +HETATM 202 X071 DOP B 1 -6.727 1.641 -8.595 1.00 0.00 C +HETATM 203 X072 DOP B 1 -7.569 2.113 -8.994 1.00 0.00 H +HETATM 204 X073 DOP B 1 -7.039 1.047 -7.784 1.00 0.00 H +HETATM 205 X074 DOP B 1 -4.700 0.264 -6.976 1.00 0.00 O +HETATM 206 X075 DOP B 1 -6.849 -0.989 -6.412 1.00 0.00 O +HETATM 207 X076 DOP B 1 -4.237 -2.572 -3.659 1.00 0.00 O +HETATM 208 X077 DOP B 1 -3.970 -1.235 -3.642 1.00 0.00 C +HETATM 209 X078 DOP B 1 -4.836 -0.362 -3.623 1.00 0.00 O +HETATM 210 X079 DOP B 1 -5.914 2.592 -8.035 1.00 0.00 O +HETATM 211 X080 DOP B 1 -5.021 2.247 -7.851 1.00 0.00 H +HETATM 212 X081 DOP B 1 -2.476 -1.019 -3.661 1.00 0.00 C +HETATM 213 X082 DOP B 1 -1.878 -1.921 -3.396 1.00 0.00 H +HETATM 214 X083 DOP B 1 -2.254 -0.429 -2.780 1.00 0.00 H +HETATM 215 X084 DOP B 1 -2.030 -0.361 -4.935 1.00 0.00 C +HETATM 216 X085 DOP B 1 -2.584 0.563 -5.145 1.00 0.00 H +HETATM 217 X086 DOP B 1 -2.187 -1.038 -5.747 1.00 0.00 H +HETATM 218 X087 DOP B 1 -0.557 0.046 -4.891 1.00 0.00 C +HETATM 219 X088 DOP B 1 -0.398 0.685 -3.998 1.00 0.00 H +HETATM 220 X089 DOP B 1 0.052 -0.858 -4.815 1.00 0.00 H +HETATM 221 X090 DOP B 1 -0.034 0.830 -6.056 1.00 0.00 C +HETATM 222 X091 DOP B 1 1.035 1.139 -6.045 1.00 0.00 H +HETATM 223 X092 DOP B 1 -0.641 1.756 -6.091 1.00 0.00 H +HETATM 224 X093 DOP B 1 -0.309 0.156 -7.440 1.00 0.00 C +HETATM 225 X094 DOP B 1 0.672 0.198 -7.986 1.00 0.00 H +HETATM 226 X095 DOP B 1 -0.637 -0.890 -7.404 1.00 0.00 H +HETATM 227 X096 DOP B 1 -1.446 0.689 -8.299 1.00 0.00 C +HETATM 228 X097 DOP B 1 -1.530 -0.019 -9.147 1.00 0.00 H +HETATM 229 X098 DOP B 1 -2.383 0.684 -7.792 1.00 0.00 H +HETATM 230 X099 DOP B 1 -1.146 2.085 -8.870 1.00 0.00 C +HETATM 231 X100 DOP B 1 -0.600 2.589 -8.055 1.00 0.00 H +HETATM 232 X101 DOP B 1 -0.389 2.034 -9.681 1.00 0.00 H +HETATM 233 X102 DOP B 1 -2.300 2.912 -9.347 1.00 0.00 C +HETATM 234 X103 DOP B 1 -2.659 2.475 -10.306 1.00 0.00 H +HETATM 235 X104 DOP B 1 -3.010 3.842 -8.693 1.00 0.00 C +HETATM 236 X105 DOP B 1 -3.827 4.310 -9.245 1.00 0.00 H +HETATM 237 X106 DOP B 1 -2.864 4.354 -7.246 1.00 0.00 C +HETATM 238 X107 DOP B 1 -1.823 4.460 -7.057 1.00 0.00 H +HETATM 239 X108 DOP B 1 -3.525 5.202 -7.029 1.00 0.00 H +HETATM 240 X109 DOP B 1 -3.404 3.322 -6.233 1.00 0.00 C +HETATM 241 X110 DOP B 1 -4.460 3.334 -6.230 1.00 0.00 H +HETATM 242 X111 DOP B 1 -3.072 2.319 -6.550 1.00 0.00 H +HETATM 243 X112 DOP B 1 -2.952 3.465 -4.786 1.00 0.00 C +HETATM 244 X113 DOP B 1 -3.439 2.552 -4.310 1.00 0.00 H +HETATM 245 X114 DOP B 1 -1.904 3.219 -4.704 1.00 0.00 H +HETATM 246 X115 DOP B 1 -3.307 4.851 -4.128 1.00 0.00 C +HETATM 247 X116 DOP B 1 -3.876 5.537 -4.838 1.00 0.00 H +HETATM 248 X117 DOP B 1 -3.825 4.626 -3.250 1.00 0.00 H +HETATM 249 X118 DOP B 1 -2.078 5.558 -3.733 1.00 0.00 C +HETATM 250 X119 DOP B 1 -1.513 4.944 -3.042 1.00 0.00 H +HETATM 251 X120 DOP B 1 -1.445 5.601 -4.611 1.00 0.00 H +HETATM 252 X121 DOP B 1 -2.257 6.908 -3.045 1.00 0.00 C +HETATM 253 X122 DOP B 1 -3.127 6.867 -2.362 1.00 0.00 H +HETATM 254 X123 DOP B 1 -1.429 7.160 -2.405 1.00 0.00 H +HETATM 255 X124 DOP B 1 -2.551 7.989 -4.042 1.00 0.00 C +HETATM 256 X125 DOP B 1 -3.496 7.833 -4.521 1.00 0.00 H +HETATM 257 X126 DOP B 1 -2.727 8.853 -3.392 1.00 0.00 H +HETATM 258 X127 DOP B 1 -1.530 8.175 -5.132 1.00 0.00 C +HETATM 259 X128 DOP B 1 -1.549 7.368 -5.831 1.00 0.00 H +HETATM 260 X129 DOP B 1 -0.567 8.096 -4.622 1.00 0.00 H +HETATM 261 X130 DOP B 1 -1.517 9.198 -5.553 1.00 0.00 H +TER 262 DOP B 1 +HETATM 263 X000 DOP C 1 -2.635 -6.322 3.368 1.00 0.00 C +HETATM 264 X001 DOP C 1 -1.814 -5.671 3.091 1.00 0.00 H +HETATM 265 X002 DOP C 1 -2.140 -7.117 3.857 1.00 0.00 H +HETATM 266 X003 DOP C 1 -3.619 -5.621 4.312 1.00 0.00 C +HETATM 267 X004 DOP C 1 -4.452 -5.161 3.841 1.00 0.00 H +HETATM 268 X005 DOP C 1 -4.154 -6.485 4.784 1.00 0.00 H +HETATM 269 X006 DOP C 1 -3.015 -4.789 5.482 1.00 0.00 C +HETATM 270 X007 DOP C 1 -3.883 -4.546 6.087 1.00 0.00 H +HETATM 271 X008 DOP C 1 -2.283 -5.464 5.988 1.00 0.00 H +HETATM 272 X009 DOP C 1 -2.260 -3.519 5.050 1.00 0.00 C +HETATM 273 X010 DOP C 1 -1.883 -3.028 5.973 1.00 0.00 H +HETATM 274 X011 DOP C 1 -1.420 -3.740 4.423 1.00 0.00 H +HETATM 275 X012 DOP C 1 -3.092 -2.621 4.187 1.00 0.00 C +HETATM 276 X013 DOP C 1 -3.709 -3.201 3.567 1.00 0.00 H +HETATM 277 X014 DOP C 1 -3.783 -2.114 4.883 1.00 0.00 H +HETATM 278 X015 DOP C 1 -2.292 -1.672 3.362 1.00 0.00 C +HETATM 279 X016 DOP C 1 -1.599 -2.256 2.773 1.00 0.00 H +HETATM 280 X017 DOP C 1 -2.817 -1.200 2.560 1.00 0.00 H +HETATM 281 X018 DOP C 1 -1.658 -0.504 4.164 1.00 0.00 C +HETATM 282 X019 DOP C 1 -2.356 0.038 4.822 1.00 0.00 H +HETATM 283 X020 DOP C 1 -0.869 -0.888 4.810 1.00 0.00 H +HETATM 284 X021 DOP C 1 -1.032 0.457 3.226 1.00 0.00 C +HETATM 285 X022 DOP C 1 -0.458 -0.014 2.399 1.00 0.00 H +HETATM 286 X023 DOP C 1 -1.069 1.798 3.231 1.00 0.00 C +HETATM 287 X024 DOP C 1 -0.576 2.244 2.382 1.00 0.00 H +HETATM 288 X025 DOP C 1 -1.740 2.755 4.139 1.00 0.00 C +HETATM 289 X026 DOP C 1 -2.742 2.839 3.865 1.00 0.00 H +HETATM 290 X027 DOP C 1 -1.839 2.244 5.102 1.00 0.00 H +HETATM 291 X028 DOP C 1 -1.351 4.210 4.116 1.00 0.00 C +HETATM 292 X029 DOP C 1 -1.453 4.571 3.103 1.00 0.00 H +HETATM 293 X030 DOP C 1 -2.035 4.668 4.861 1.00 0.00 H +HETATM 294 X031 DOP C 1 0.079 4.568 4.549 1.00 0.00 C +HETATM 295 X032 DOP C 1 0.360 4.102 5.479 1.00 0.00 H +HETATM 296 X033 DOP C 1 0.784 4.036 3.942 1.00 0.00 H +HETATM 297 X034 DOP C 1 0.540 5.984 4.422 1.00 0.00 C +HETATM 298 X035 DOP C 1 0.407 6.389 3.366 1.00 0.00 H +HETATM 299 X036 DOP C 1 -0.033 6.532 5.138 1.00 0.00 H +HETATM 300 X037 DOP C 1 2.037 6.035 4.683 1.00 0.00 C +HETATM 301 X038 DOP C 1 2.362 5.486 5.603 1.00 0.00 H +HETATM 302 X039 DOP C 1 2.503 5.505 3.817 1.00 0.00 H +HETATM 303 X040 DOP C 1 2.708 7.437 4.810 1.00 0.00 C +HETATM 304 X041 DOP C 1 2.246 8.034 5.599 1.00 0.00 H +HETATM 305 X042 DOP C 1 3.688 7.170 5.140 1.00 0.00 H +HETATM 306 X043 DOP C 1 2.632 8.307 3.632 1.00 0.00 C +HETATM 307 X044 DOP C 1 1.609 8.677 3.476 1.00 0.00 H +HETATM 308 X045 DOP C 1 3.262 9.191 3.877 1.00 0.00 H +HETATM 309 X046 DOP C 1 3.205 7.698 2.330 1.00 0.00 C +HETATM 310 X047 DOP C 1 2.626 6.884 2.055 1.00 0.00 H +HETATM 311 X048 DOP C 1 4.223 7.456 2.257 1.00 0.00 H +HETATM 312 X049 DOP C 1 3.040 8.368 1.543 1.00 0.00 H +HETATM 313 X050 DOP C 1 -3.321 -6.874 2.155 1.00 0.00 C +HETATM 314 X051 DOP C 1 -3.779 -7.976 2.279 1.00 0.00 O +HETATM 315 X052 DOP C 1 -3.292 -6.155 1.000 1.00 0.00 O +HETATM 316 X053 DOP C 1 -2.872 -4.771 1.003 1.00 0.00 C +HETATM 317 X054 DOP C 1 -1.857 -4.656 1.266 1.00 0.00 H +HETATM 318 X055 DOP C 1 -3.425 -4.200 1.744 1.00 0.00 H +HETATM 319 X056 DOP C 1 -3.071 -4.112 -0.377 1.00 0.00 C +HETATM 320 X057 DOP C 1 -3.999 -4.458 -0.720 1.00 0.00 H +HETATM 321 X058 DOP C 1 -2.080 -4.633 -1.436 1.00 0.00 C +HETATM 322 X059 DOP C 1 -1.609 -5.486 -0.935 1.00 0.00 H +HETATM 323 X060 DOP C 1 -1.370 -3.914 -1.633 1.00 0.00 H +HETATM 324 X061 DOP C 1 -2.900 -5.059 -2.502 1.00 0.00 O +HETATM 325 X062 DOP C 1 -2.317 -5.523 -3.895 1.00 0.00 P +HETATM 326 X063 DOP C 1 -2.148 -4.097 -4.700 1.00 0.00 O +HETATM 327 X064 DOP C 1 -0.988 -3.750 -5.533 1.00 0.00 C +HETATM 328 X065 DOP C 1 -0.078 -3.866 -4.997 1.00 0.00 H +HETATM 329 X066 DOP C 1 -1.103 -2.738 -5.868 1.00 0.00 H +HETATM 330 X067 DOP C 1 -0.845 -4.712 -6.712 1.00 0.00 C +HETATM 331 X068 DOP C 1 -1.731 -4.566 -7.381 1.00 0.00 H +HETATM 332 X069 DOP C 1 -0.778 -6.192 -6.380 1.00 0.00 N +HETATM 333 X070 DOP C 1 -0.346 -6.225 -5.402 1.00 0.00 H +HETATM 334 X071 DOP C 1 -1.775 -6.586 -6.226 1.00 0.00 H +HETATM 335 X072 DOP C 1 -0.204 -6.677 -7.076 1.00 0.00 H +HETATM 336 X073 DOP C 1 0.280 -4.367 -7.606 1.00 0.00 C +HETATM 337 X074 DOP C 1 -3.286 -6.274 -4.665 1.00 0.00 O +HETATM 338 X075 DOP C 1 -0.966 -6.017 -3.764 1.00 0.00 O +HETATM 339 X076 DOP C 1 -3.093 -2.631 -0.390 1.00 0.00 O +HETATM 340 X077 DOP C 1 -1.952 -1.981 -0.013 1.00 0.00 C +HETATM 341 X078 DOP C 1 -0.964 -2.474 0.398 1.00 0.00 O +HETATM 342 X079 DOP C 1 0.735 -3.195 -7.607 1.00 0.00 O +HETATM 343 X080 DOP C 1 0.808 -5.304 -8.168 1.00 0.00 O +HETATM 344 X081 DOP C 1 -1.914 -0.508 -0.134 1.00 0.00 C +HETATM 345 X082 DOP C 1 -1.904 -0.068 0.872 1.00 0.00 H +HETATM 346 X083 DOP C 1 -2.729 -0.090 -0.686 1.00 0.00 H +HETATM 347 X084 DOP C 1 -0.658 -0.016 -0.777 1.00 0.00 C +HETATM 348 X085 DOP C 1 -0.569 -0.608 -1.724 1.00 0.00 H +HETATM 349 X086 DOP C 1 0.256 -0.261 -0.199 1.00 0.00 H +HETATM 350 X087 DOP C 1 -0.542 1.530 -0.831 1.00 0.00 C +HETATM 351 X088 DOP C 1 -0.379 1.790 0.240 1.00 0.00 H +HETATM 352 X089 DOP C 1 0.455 1.829 -1.237 1.00 0.00 H +HETATM 353 X090 DOP C 1 -1.644 2.356 -1.450 1.00 0.00 C +HETATM 354 X091 DOP C 1 -2.210 1.737 -2.170 1.00 0.00 H +HETATM 355 X092 DOP C 1 -1.225 3.136 -2.057 1.00 0.00 H +HETATM 356 X093 DOP C 1 -2.606 2.993 -0.485 1.00 0.00 C +HETATM 357 X094 DOP C 1 -3.343 3.512 -1.072 1.00 0.00 H +HETATM 358 X095 DOP C 1 -3.271 2.146 -0.158 1.00 0.00 H +HETATM 359 X096 DOP C 1 -2.003 3.848 0.664 1.00 0.00 C +HETATM 360 X097 DOP C 1 -2.670 3.817 1.529 1.00 0.00 H +HETATM 361 X098 DOP C 1 -0.968 3.601 1.052 1.00 0.00 H +HETATM 362 X099 DOP C 1 -1.972 5.352 0.378 1.00 0.00 C +HETATM 363 X100 DOP C 1 -1.298 5.862 1.114 1.00 0.00 H +HETATM 364 X101 DOP C 1 -1.526 5.535 -0.590 1.00 0.00 H +HETATM 365 X102 DOP C 1 -3.391 5.945 0.457 1.00 0.00 C +HETATM 366 X103 DOP C 1 -3.993 5.447 -0.311 1.00 0.00 H +HETATM 367 X104 DOP C 1 -3.948 6.947 1.221 1.00 0.00 C +HETATM 368 X105 DOP C 1 -4.983 7.123 1.137 1.00 0.00 H +HETATM 369 X106 DOP C 1 -3.247 7.919 2.122 1.00 0.00 C +HETATM 370 X107 DOP C 1 -3.742 7.996 3.002 1.00 0.00 H +HETATM 371 X108 DOP C 1 -2.318 7.373 2.355 1.00 0.00 H +HETATM 372 X109 DOP C 1 -3.107 9.289 1.458 1.00 0.00 C +HETATM 373 X110 DOP C 1 -4.114 9.669 1.155 1.00 0.00 H +HETATM 374 X111 DOP C 1 -2.793 10.017 2.262 1.00 0.00 H +HETATM 375 X112 DOP C 1 -2.062 9.391 0.291 1.00 0.00 C +HETATM 376 X113 DOP C 1 -2.362 8.584 -0.463 1.00 0.00 H +HETATM 377 X114 DOP C 1 -2.198 10.304 -0.275 1.00 0.00 H +HETATM 378 X115 DOP C 1 -0.559 9.165 0.662 1.00 0.00 C +HETATM 379 X116 DOP C 1 -0.028 10.054 1.076 1.00 0.00 H +HETATM 380 X117 DOP C 1 -0.545 8.439 1.488 1.00 0.00 H +HETATM 381 X118 DOP C 1 0.334 8.476 -0.424 1.00 0.00 C +HETATM 382 X119 DOP C 1 1.258 8.150 0.058 1.00 0.00 H +HETATM 383 X120 DOP C 1 -0.227 7.527 -0.682 1.00 0.00 H +HETATM 384 X121 DOP C 1 0.617 9.378 -1.612 1.00 0.00 C +HETATM 385 X122 DOP C 1 -0.264 9.593 -2.152 1.00 0.00 H +HETATM 386 X123 DOP C 1 0.992 10.384 -1.412 1.00 0.00 H +HETATM 387 X124 DOP C 1 1.387 8.596 -2.620 1.00 0.00 C +HETATM 388 X125 DOP C 1 0.900 7.625 -2.873 1.00 0.00 H +HETATM 389 X126 DOP C 1 1.253 9.145 -3.550 1.00 0.00 H +HETATM 390 X127 DOP C 1 2.836 8.402 -2.290 1.00 0.00 C +HETATM 391 X128 DOP C 1 3.023 7.897 -1.342 1.00 0.00 H +HETATM 392 X129 DOP C 1 3.420 9.287 -2.362 1.00 0.00 H +HETATM 393 X130 DOP C 1 3.342 7.803 -3.057 1.00 0.00 H +TER 394 DOP C 1 +HETATM 395 X000 DPP D 1 4.071 1.844 -8.640 1.00 0.00 C +HETATM 396 X001 DPP D 1 3.877 0.857 -9.116 1.00 0.00 H +HETATM 397 X002 DPP D 1 4.388 1.539 -7.652 1.00 0.00 H +HETATM 398 X003 DPP D 1 4.986 2.204 -9.149 1.00 0.00 H +HETATM 399 X004 DPP D 1 2.730 2.670 -8.586 1.00 0.00 C +HETATM 400 X005 DPP D 1 2.047 2.240 -7.871 1.00 0.00 H +HETATM 401 X006 DPP D 1 2.236 2.677 -9.568 1.00 0.00 H +HETATM 402 X007 DPP D 1 3.018 4.146 -8.195 1.00 0.00 C +HETATM 403 X008 DPP D 1 3.653 4.599 -8.923 1.00 0.00 H +HETATM 404 X009 DPP D 1 3.675 4.153 -7.311 1.00 0.00 H +HETATM 405 X010 DPP D 1 1.786 5.090 -8.313 1.00 0.00 C +HETATM 406 X011 DPP D 1 0.955 4.688 -8.921 1.00 0.00 H +HETATM 407 X012 DPP D 1 2.110 6.028 -8.833 1.00 0.00 H +HETATM 408 X013 DPP D 1 1.161 5.594 -7.006 1.00 0.00 C +HETATM 409 X014 DPP D 1 0.213 6.196 -7.216 1.00 0.00 H +HETATM 410 X015 DPP D 1 1.882 6.199 -6.570 1.00 0.00 H +HETATM 411 X016 DPP D 1 0.858 4.531 -5.975 1.00 0.00 C +HETATM 412 X017 DPP D 1 1.386 3.614 -6.291 1.00 0.00 H +HETATM 413 X018 DPP D 1 -0.208 4.346 -5.903 1.00 0.00 H +HETATM 414 X019 DPP D 1 1.300 4.884 -4.543 1.00 0.00 C +HETATM 415 X020 DPP D 1 0.696 5.760 -4.174 1.00 0.00 H +HETATM 416 X021 DPP D 1 2.343 5.146 -4.513 1.00 0.00 H +HETATM 417 X022 DPP D 1 1.298 3.757 -3.590 1.00 0.00 C +HETATM 418 X023 DPP D 1 1.836 2.870 -3.979 1.00 0.00 H +HETATM 419 X024 DPP D 1 0.263 3.637 -3.330 1.00 0.00 H +HETATM 420 X025 DPP D 1 1.951 4.043 -2.210 1.00 0.00 C +HETATM 421 X026 DPP D 1 2.917 4.526 -2.319 1.00 0.00 H +HETATM 422 X027 DPP D 1 2.062 3.045 -1.869 1.00 0.00 H +HETATM 423 X028 DPP D 1 1.002 4.866 -1.232 1.00 0.00 C +HETATM 424 X029 DPP D 1 0.090 4.348 -1.005 1.00 0.00 H +HETATM 425 X030 DPP D 1 0.636 5.746 -1.806 1.00 0.00 H +HETATM 426 X031 DPP D 1 1.692 5.254 0.109 1.00 0.00 C +HETATM 427 X032 DPP D 1 0.941 5.580 0.829 1.00 0.00 H +HETATM 428 X033 DPP D 1 2.275 6.153 0.035 1.00 0.00 H +HETATM 429 X034 DPP D 1 2.633 4.233 0.820 1.00 0.00 C +HETATM 430 X035 DPP D 1 2.992 4.705 1.756 1.00 0.00 H +HETATM 431 X036 DPP D 1 3.550 3.995 0.228 1.00 0.00 H +HETATM 432 X037 DPP D 1 1.982 2.895 1.222 1.00 0.00 C +HETATM 433 X038 DPP D 1 1.484 2.481 0.389 1.00 0.00 H +HETATM 434 X039 DPP D 1 1.224 3.143 1.961 1.00 0.00 H +HETATM 435 X040 DPP D 1 2.955 1.799 1.614 1.00 0.00 C +HETATM 436 X041 DPP D 1 3.827 2.198 2.173 1.00 0.00 H +HETATM 437 X042 DPP D 1 3.385 1.428 0.636 1.00 0.00 H +HETATM 438 X043 DPP D 1 2.362 0.629 2.287 1.00 0.00 C +HETATM 439 X044 DPP D 1 1.468 0.296 1.729 1.00 0.00 H +HETATM 440 X045 DPP D 1 3.053 -0.218 2.184 1.00 0.00 H +HETATM 441 X046 DPP D 1 2.164 0.913 3.773 1.00 0.00 C +HETATM 442 X047 DPP D 1 2.123 2.054 4.187 1.00 0.00 O +HETATM 443 X048 DPP D 1 1.852 -0.121 4.657 1.00 0.00 O +HETATM 444 X049 DPP D 1 1.859 -1.499 4.171 1.00 0.00 C +HETATM 445 X050 DPP D 1 2.810 -1.688 3.719 1.00 0.00 H +HETATM 446 X051 DPP D 1 0.969 -1.670 3.525 1.00 0.00 H +HETATM 447 X052 DPP D 1 1.741 -2.500 5.361 1.00 0.00 C +HETATM 448 X053 DPP D 1 2.802 -2.725 5.506 1.00 0.00 H +HETATM 449 X054 DPP D 1 1.144 -2.040 6.647 1.00 0.00 C +HETATM 450 X055 DPP D 1 0.713 -1.052 6.448 1.00 0.00 H +HETATM 451 X056 DPP D 1 0.289 -2.694 6.904 1.00 0.00 H +HETATM 452 X057 DPP D 1 2.091 -1.998 7.650 1.00 0.00 O +HETATM 453 X058 DPP D 1 1.837 -1.540 9.159 1.00 0.00 P +HETATM 454 X059 DPP D 1 1.476 -2.751 9.947 1.00 0.00 O +HETATM 455 X060 DPP D 1 2.274 -2.579 10.501 1.00 0.00 H +HETATM 456 X061 DPP D 1 3.128 -1.212 9.762 1.00 0.00 O +HETATM 457 X062 DPP D 1 0.834 -0.463 9.248 1.00 0.00 O +HETATM 458 X063 DPP D 1 1.124 -3.684 4.818 1.00 0.00 O +HETATM 459 X064 DPP D 1 1.909 -4.616 4.246 1.00 0.00 C +HETATM 460 X065 DPP D 1 3.088 -4.538 4.246 1.00 0.00 O +HETATM 461 X066 DPP D 1 1.245 -5.758 7.504 1.00 0.00 C +HETATM 462 X067 DPP D 1 0.580 -5.040 7.074 1.00 0.00 H +HETATM 463 X068 DPP D 1 2.211 -5.298 7.557 1.00 0.00 H +HETATM 464 X069 DPP D 1 0.935 -5.968 8.545 1.00 0.00 H +HETATM 465 X070 DPP D 1 1.327 -7.016 6.620 1.00 0.00 C +HETATM 466 X071 DPP D 1 1.936 -7.815 7.057 1.00 0.00 H +HETATM 467 X072 DPP D 1 1.884 -6.831 5.628 1.00 0.00 H +HETATM 468 X073 DPP D 1 -0.059 -7.624 6.363 1.00 0.00 C +HETATM 469 X074 DPP D 1 -0.685 -6.894 5.818 1.00 0.00 H +HETATM 470 X075 DPP D 1 -0.558 -7.781 7.383 1.00 0.00 H +HETATM 471 X076 DPP D 1 -0.177 -9.042 5.730 1.00 0.00 C +HETATM 472 X077 DPP D 1 -1.240 -9.378 5.755 1.00 0.00 H +HETATM 473 X078 DPP D 1 0.401 -9.726 6.316 1.00 0.00 H +HETATM 474 X079 DPP D 1 0.332 -9.069 4.232 1.00 0.00 C +HETATM 475 X080 DPP D 1 1.362 -8.747 4.145 1.00 0.00 H +HETATM 476 X081 DPP D 1 -0.294 -8.503 3.551 1.00 0.00 H +HETATM 477 X082 DPP D 1 0.473 -10.384 3.571 1.00 0.00 C +HETATM 478 X083 DPP D 1 -0.468 -10.933 3.475 1.00 0.00 H +HETATM 479 X084 DPP D 1 1.206 -10.933 4.211 1.00 0.00 H +HETATM 480 X085 DPP D 1 1.005 -10.305 2.151 1.00 0.00 C +HETATM 481 X086 DPP D 1 1.606 -11.197 2.138 1.00 0.00 H +HETATM 482 X087 DPP D 1 1.641 -9.428 2.073 1.00 0.00 H +HETATM 483 X088 DPP D 1 -0.047 -10.334 1.040 1.00 0.00 C +HETATM 484 X089 DPP D 1 -0.645 -11.116 1.340 1.00 0.00 H +HETATM 485 X090 DPP D 1 0.474 -10.621 0.138 1.00 0.00 H +HETATM 486 X091 DPP D 1 -0.892 -9.092 0.780 1.00 0.00 C +HETATM 487 X092 DPP D 1 -0.747 -8.422 1.598 1.00 0.00 H +HETATM 488 X093 DPP D 1 -1.948 -9.362 0.830 1.00 0.00 H +HETATM 489 X094 DPP D 1 -0.567 -8.313 -0.591 1.00 0.00 C +HETATM 490 X095 DPP D 1 -1.306 -7.540 -0.789 1.00 0.00 H +HETATM 491 X096 DPP D 1 -0.698 -8.922 -1.487 1.00 0.00 H +HETATM 492 X097 DPP D 1 0.794 -7.656 -0.803 1.00 0.00 C +HETATM 493 X098 DPP D 1 0.702 -6.948 -1.605 1.00 0.00 H +HETATM 494 X099 DPP D 1 1.502 -8.447 -1.075 1.00 0.00 H +HETATM 495 X100 DPP D 1 1.363 -6.907 0.402 1.00 0.00 C +HETATM 496 X101 DPP D 1 2.319 -6.447 0.091 1.00 0.00 H +HETATM 497 X102 DPP D 1 1.562 -7.639 1.175 1.00 0.00 H +HETATM 498 X103 DPP D 1 0.399 -5.879 0.922 1.00 0.00 C +HETATM 499 X104 DPP D 1 -0.512 -6.313 1.352 1.00 0.00 H +HETATM 500 X105 DPP D 1 0.104 -5.129 0.173 1.00 0.00 H +HETATM 501 X106 DPP D 1 0.973 -5.055 2.078 1.00 0.00 C +HETATM 502 X107 DPP D 1 0.502 -4.064 2.074 1.00 0.00 H +HETATM 503 X108 DPP D 1 1.941 -4.778 1.706 1.00 0.00 H +HETATM 504 X109 DPP D 1 1.245 -5.636 3.471 1.00 0.00 C +HETATM 505 X110 DPP D 1 1.918 -6.462 3.417 1.00 0.00 H +HETATM 506 X111 DPP D 1 0.305 -5.904 3.996 1.00 0.00 H +TER 507 DPP D 1 +HETATM 508 X000 DPP E 1 3.786 -2.986 -9.731 1.00 0.00 C +HETATM 509 X001 DPP E 1 3.851 -2.289 -10.617 1.00 0.00 H +HETATM 510 X002 DPP E 1 2.707 -3.320 -9.763 1.00 0.00 H +HETATM 511 X003 DPP E 1 4.366 -3.928 -9.810 1.00 0.00 H +HETATM 512 X004 DPP E 1 3.961 -2.204 -8.415 1.00 0.00 C +HETATM 513 X005 DPP E 1 3.256 -1.379 -8.415 1.00 0.00 H +HETATM 514 X006 DPP E 1 4.918 -1.631 -8.407 1.00 0.00 H +HETATM 515 X007 DPP E 1 3.968 -2.997 -7.091 1.00 0.00 C +HETATM 516 X008 DPP E 1 4.835 -3.661 -7.189 1.00 0.00 H +HETATM 517 X009 DPP E 1 3.038 -3.574 -7.028 1.00 0.00 H +HETATM 518 X010 DPP E 1 4.069 -2.110 -5.884 1.00 0.00 C +HETATM 519 X011 DPP E 1 4.979 -1.471 -5.939 1.00 0.00 H +HETATM 520 X012 DPP E 1 4.149 -2.755 -4.964 1.00 0.00 H +HETATM 521 X013 DPP E 1 2.843 -1.216 -5.649 1.00 0.00 C +HETATM 522 X014 DPP E 1 1.908 -1.771 -5.749 1.00 0.00 H +HETATM 523 X015 DPP E 1 2.683 -0.488 -6.468 1.00 0.00 H +HETATM 524 X016 DPP E 1 2.739 -0.480 -4.389 1.00 0.00 C +HETATM 525 X017 DPP E 1 2.652 -1.007 -3.453 1.00 0.00 H +HETATM 526 X018 DPP E 1 1.798 -0.025 -4.387 1.00 0.00 H +HETATM 527 X019 DPP E 1 3.774 0.670 -4.303 1.00 0.00 C +HETATM 528 X020 DPP E 1 3.465 1.518 -4.963 1.00 0.00 H +HETATM 529 X021 DPP E 1 4.714 0.187 -4.598 1.00 0.00 H +HETATM 530 X022 DPP E 1 3.777 1.207 -2.827 1.00 0.00 C +HETATM 531 X023 DPP E 1 2.854 0.887 -2.274 1.00 0.00 H +HETATM 532 X024 DPP E 1 3.685 2.259 -2.956 1.00 0.00 H +HETATM 533 X025 DPP E 1 4.987 0.888 -2.023 1.00 0.00 C +HETATM 534 X026 DPP E 1 5.050 1.573 -1.161 1.00 0.00 H +HETATM 535 X027 DPP E 1 5.797 1.151 -2.605 1.00 0.00 H +HETATM 536 X028 DPP E 1 5.017 -0.549 -1.468 1.00 0.00 C +HETATM 537 X029 DPP E 1 4.143 -0.781 -0.915 1.00 0.00 H +HETATM 538 X030 DPP E 1 5.759 -0.543 -0.681 1.00 0.00 H +HETATM 539 X031 DPP E 1 5.454 -1.696 -2.426 1.00 0.00 C +HETATM 540 X032 DPP E 1 5.867 -1.287 -3.396 1.00 0.00 H +HETATM 541 X033 DPP E 1 4.569 -2.215 -2.688 1.00 0.00 H +HETATM 542 X034 DPP E 1 6.522 -2.599 -1.859 1.00 0.00 C +HETATM 543 X035 DPP E 1 6.155 -2.725 -0.790 1.00 0.00 H +HETATM 544 X036 DPP E 1 7.566 -2.255 -1.897 1.00 0.00 H +HETATM 545 X037 DPP E 1 6.425 -3.982 -2.511 1.00 0.00 C +HETATM 546 X038 DPP E 1 6.430 -3.942 -3.571 1.00 0.00 H +HETATM 547 X039 DPP E 1 5.476 -4.391 -2.229 1.00 0.00 H +HETATM 548 X040 DPP E 1 7.444 -5.065 -2.075 1.00 0.00 C +HETATM 549 X041 DPP E 1 8.432 -4.930 -2.496 1.00 0.00 H +HETATM 550 X042 DPP E 1 6.984 -5.938 -2.668 1.00 0.00 H +HETATM 551 X043 DPP E 1 7.625 -5.340 -0.592 1.00 0.00 C +HETATM 552 X044 DPP E 1 8.139 -6.257 -0.451 1.00 0.00 H +HETATM 553 X045 DPP E 1 8.342 -4.614 -0.127 1.00 0.00 H +HETATM 554 X046 DPP E 1 6.283 -5.333 0.118 1.00 0.00 C +HETATM 555 X047 DPP E 1 5.453 -6.121 -0.164 1.00 0.00 O +HETATM 556 X048 DPP E 1 6.179 -4.412 1.091 1.00 0.00 O +HETATM 557 X049 DPP E 1 5.044 -4.439 1.883 1.00 0.00 C +HETATM 558 X050 DPP E 1 5.240 -4.552 2.939 1.00 0.00 H +HETATM 559 X051 DPP E 1 4.337 -5.168 1.465 1.00 0.00 H +HETATM 560 X052 DPP E 1 4.345 -3.139 1.771 1.00 0.00 C +HETATM 561 X053 DPP E 1 3.487 -3.161 2.456 1.00 0.00 H +HETATM 562 X054 DPP E 1 5.142 -1.887 2.128 1.00 0.00 C +HETATM 563 X055 DPP E 1 4.901 -1.030 1.545 1.00 0.00 H +HETATM 564 X056 DPP E 1 6.190 -2.094 1.993 1.00 0.00 H +HETATM 565 X057 DPP E 1 4.933 -1.601 3.492 1.00 0.00 O +HETATM 566 X058 DPP E 1 5.757 -0.434 4.179 1.00 0.00 P +HETATM 567 X059 DPP E 1 4.738 0.456 4.967 1.00 0.00 O +HETATM 568 X060 DPP E 1 4.341 0.195 6.266 1.00 0.00 C +HETATM 569 X061 DPP E 1 5.098 -0.211 6.962 1.00 0.00 H +HETATM 570 X062 DPP E 1 3.455 -0.449 6.232 1.00 0.00 H +HETATM 571 X063 DPP E 1 4.017 1.677 6.552 1.00 0.00 C +HETATM 572 X064 DPP E 1 3.716 2.112 5.647 1.00 0.00 H +HETATM 573 X065 DPP E 1 4.952 2.243 6.726 1.00 0.00 H +HETATM 574 X066 DPP E 1 2.885 2.043 7.468 1.00 0.00 N +HETATM 575 X067 DPP E 1 1.634 1.324 7.167 1.00 0.00 C +HETATM 576 X068 DPP E 1 1.871 0.294 7.200 1.00 0.00 H +HETATM 577 X069 DPP E 1 1.231 1.709 6.250 1.00 0.00 H +HETATM 578 X070 DPP E 1 0.903 1.542 7.940 1.00 0.00 H +HETATM 579 X071 DPP E 1 3.357 1.738 8.777 1.00 0.00 C +HETATM 580 X072 DPP E 1 2.583 1.823 9.507 1.00 0.00 H +HETATM 581 X073 DPP E 1 4.159 2.402 9.022 1.00 0.00 H +HETATM 582 X074 DPP E 1 3.706 0.681 8.811 1.00 0.00 H +HETATM 583 X075 DPP E 1 2.658 3.477 7.278 1.00 0.00 C +HETATM 584 X076 DPP E 1 3.522 4.026 7.538 1.00 0.00 H +HETATM 585 X077 DPP E 1 1.815 3.849 7.876 1.00 0.00 H +HETATM 586 X078 DPP E 1 2.441 3.686 6.257 1.00 0.00 H +HETATM 587 X079 DPP E 1 6.356 0.511 3.196 1.00 0.00 O +HETATM 588 X080 DPP E 1 6.741 -0.873 5.130 1.00 0.00 O +HETATM 589 X081 DPP E 1 3.721 -2.986 0.481 1.00 0.00 O +HETATM 590 X082 DPP E 1 2.445 -2.599 0.398 1.00 0.00 C +HETATM 591 X083 DPP E 1 1.792 -2.168 1.324 1.00 0.00 O +HETATM 592 X084 DPP E 1 4.641 -8.771 5.696 1.00 0.00 C +HETATM 593 X085 DPP E 1 5.643 -8.923 6.053 1.00 0.00 H +HETATM 594 X086 DPP E 1 4.092 -8.159 6.448 1.00 0.00 H +HETATM 595 X087 DPP E 1 4.109 -9.711 5.684 1.00 0.00 H +HETATM 596 X088 DPP E 1 4.621 -8.039 4.406 1.00 0.00 C +HETATM 597 X089 DPP E 1 5.483 -7.367 4.249 1.00 0.00 H +HETATM 598 X090 DPP E 1 3.782 -7.365 4.381 1.00 0.00 H +HETATM 599 X091 DPP E 1 4.583 -9.024 3.214 1.00 0.00 C +HETATM 600 X092 DPP E 1 3.768 -9.787 3.301 1.00 0.00 H +HETATM 601 X093 DPP E 1 5.507 -9.634 3.194 1.00 0.00 H +HETATM 602 X094 DPP E 1 4.406 -8.360 1.820 1.00 0.00 C +HETATM 603 X095 DPP E 1 5.201 -7.655 1.618 1.00 0.00 H +HETATM 604 X096 DPP E 1 3.623 -7.662 1.895 1.00 0.00 H +HETATM 605 X097 DPP E 1 4.284 -9.299 0.599 1.00 0.00 C +HETATM 606 X098 DPP E 1 5.236 -9.578 1.049 1.00 0.00 H +HETATM 607 X099 DPP E 1 3.918 -8.318 0.182 1.00 0.00 H +HETATM 608 X100 DPP E 1 5.236 -9.430 -0.639 1.00 0.00 C +HETATM 609 X101 DPP E 1 5.784 -10.423 -0.695 1.00 0.00 H +HETATM 610 X102 DPP E 1 5.929 -8.568 -0.676 1.00 0.00 H +HETATM 611 X103 DPP E 1 4.414 -9.411 -1.905 1.00 0.00 C +HETATM 612 X104 DPP E 1 3.383 -9.418 -1.689 1.00 0.00 H +HETATM 613 X105 DPP E 1 4.672 -10.319 -2.403 1.00 0.00 H +HETATM 614 X106 DPP E 1 4.627 -8.120 -2.817 1.00 0.00 C +HETATM 615 X107 DPP E 1 5.729 -8.146 -3.072 1.00 0.00 H +HETATM 616 X108 DPP E 1 4.409 -7.246 -2.201 1.00 0.00 H +HETATM 617 X109 DPP E 1 3.707 -8.166 -4.007 1.00 0.00 C +HETATM 618 X110 DPP E 1 2.668 -8.109 -3.701 1.00 0.00 H +HETATM 619 X111 DPP E 1 3.784 -9.056 -4.645 1.00 0.00 H +HETATM 620 X112 DPP E 1 3.817 -7.003 -4.929 1.00 0.00 C +HETATM 621 X113 DPP E 1 3.053 -6.963 -5.785 1.00 0.00 H +HETATM 622 X114 DPP E 1 4.799 -7.075 -5.393 1.00 0.00 H +HETATM 623 X115 DPP E 1 3.530 -5.669 -4.217 1.00 0.00 C +HETATM 624 X116 DPP E 1 3.789 -4.843 -4.923 1.00 0.00 H +HETATM 625 X117 DPP E 1 4.211 -5.536 -3.403 1.00 0.00 H +HETATM 626 X118 DPP E 1 2.047 -5.545 -3.749 1.00 0.00 C +HETATM 627 X119 DPP E 1 1.815 -6.393 -3.117 1.00 0.00 H +HETATM 628 X120 DPP E 1 1.363 -5.653 -4.631 1.00 0.00 H +HETATM 629 X121 DPP E 1 1.692 -4.206 -3.054 1.00 0.00 C +HETATM 630 X122 DPP E 1 0.603 -4.249 -2.849 1.00 0.00 H +HETATM 631 X123 DPP E 1 1.729 -3.397 -3.804 1.00 0.00 H +HETATM 632 X124 DPP E 1 2.359 -3.926 -1.731 1.00 0.00 C +HETATM 633 X125 DPP E 1 3.454 -3.916 -1.814 1.00 0.00 H +HETATM 634 X126 DPP E 1 2.037 -4.767 -1.065 1.00 0.00 H +HETATM 635 X127 DPP E 1 1.911 -2.666 -1.006 1.00 0.00 C +HETATM 636 X128 DPP E 1 0.831 -2.757 -0.952 1.00 0.00 H +HETATM 637 X129 DPP E 1 2.128 -1.747 -1.514 1.00 0.00 H +TER 638 DPP E 1 +HETATM 639 X000 DPP F 1 5.100 5.745 -5.220 1.00 0.00 C +HETATM 640 X001 DPP F 1 4.697 5.977 -4.222 1.00 0.00 H +HETATM 641 X002 DPP F 1 4.230 5.765 -5.906 1.00 0.00 H +HETATM 642 X003 DPP F 1 5.745 6.544 -5.478 1.00 0.00 H +HETATM 643 X004 DPP F 1 5.970 4.439 -5.147 1.00 0.00 C +HETATM 644 X005 DPP F 1 5.337 3.692 -4.612 1.00 0.00 H +HETATM 645 X006 DPP F 1 6.763 4.587 -4.403 1.00 0.00 H +HETATM 646 X007 DPP F 1 6.586 3.874 -6.483 1.00 0.00 C +HETATM 647 X008 DPP F 1 7.121 4.769 -6.918 1.00 0.00 H +HETATM 648 X009 DPP F 1 5.788 3.589 -7.120 1.00 0.00 H +HETATM 649 X010 DPP F 1 7.539 2.745 -6.147 1.00 0.00 C +HETATM 650 X011 DPP F 1 8.216 3.215 -5.478 1.00 0.00 H +HETATM 651 X012 DPP F 1 7.934 2.388 -7.089 1.00 0.00 H +HETATM 652 X013 DPP F 1 6.925 1.557 -5.408 1.00 0.00 C +HETATM 653 X014 DPP F 1 5.931 1.297 -5.780 1.00 0.00 H +HETATM 654 X015 DPP F 1 6.685 1.856 -4.418 1.00 0.00 H +HETATM 655 X016 DPP F 1 7.809 0.403 -5.266 1.00 0.00 C +HETATM 656 X017 DPP F 1 7.931 -0.186 -6.268 1.00 0.00 H +HETATM 657 X018 DPP F 1 7.184 -0.309 -4.717 1.00 0.00 H +HETATM 658 X019 DPP F 1 9.190 0.725 -4.592 1.00 0.00 C +HETATM 659 X020 DPP F 1 9.143 1.706 -4.146 1.00 0.00 H +HETATM 660 X021 DPP F 1 9.946 0.769 -5.394 1.00 0.00 H +HETATM 661 X022 DPP F 1 9.631 -0.343 -3.591 1.00 0.00 C +HETATM 662 X023 DPP F 1 9.425 -1.339 -3.998 1.00 0.00 H +HETATM 663 X024 DPP F 1 9.004 -0.300 -2.763 1.00 0.00 H +HETATM 664 X025 DPP F 1 11.121 -0.295 -3.243 1.00 0.00 C +HETATM 665 X026 DPP F 1 11.661 -0.204 -4.177 1.00 0.00 H +HETATM 666 X027 DPP F 1 11.426 -1.257 -2.716 1.00 0.00 H +HETATM 667 X028 DPP F 1 11.543 0.913 -2.407 1.00 0.00 C +HETATM 668 X029 DPP F 1 10.757 1.651 -2.382 1.00 0.00 H +HETATM 669 X030 DPP F 1 12.394 1.311 -2.921 1.00 0.00 H +HETATM 670 X031 DPP F 1 11.912 0.474 -0.966 1.00 0.00 C +HETATM 671 X032 DPP F 1 12.781 -0.250 -1.069 1.00 0.00 H +HETATM 672 X033 DPP F 1 11.188 -0.172 -0.478 1.00 0.00 H +HETATM 673 X034 DPP F 1 12.379 1.545 -0.064 1.00 0.00 C +HETATM 674 X035 DPP F 1 13.060 2.141 -0.688 1.00 0.00 H +HETATM 675 X036 DPP F 1 12.823 1.110 0.783 1.00 0.00 H +HETATM 676 X037 DPP F 1 11.270 2.484 0.449 1.00 0.00 C +HETATM 677 X038 DPP F 1 10.623 1.767 0.947 1.00 0.00 H +HETATM 678 X039 DPP F 1 10.655 2.907 -0.359 1.00 0.00 H +HETATM 679 X040 DPP F 1 11.731 3.486 1.505 1.00 0.00 C +HETATM 680 X041 DPP F 1 12.528 4.092 1.025 1.00 0.00 H +HETATM 681 X042 DPP F 1 12.193 2.930 2.311 1.00 0.00 H +HETATM 682 X043 DPP F 1 10.604 4.432 1.838 1.00 0.00 C +HETATM 683 X044 DPP F 1 10.786 5.289 2.400 1.00 0.00 H +HETATM 684 X045 DPP F 1 10.123 4.770 0.919 1.00 0.00 H +HETATM 685 X046 DPP F 1 9.509 3.741 2.550 1.00 0.00 C +HETATM 686 X047 DPP F 1 9.631 2.792 3.329 1.00 0.00 O +HETATM 687 X048 DPP F 1 8.373 4.336 2.203 1.00 0.00 O +HETATM 688 X049 DPP F 1 7.148 3.778 2.759 1.00 0.00 C +HETATM 689 X050 DPP F 1 7.476 3.246 3.681 1.00 0.00 H +HETATM 690 X051 DPP F 1 6.707 3.017 2.072 1.00 0.00 H +HETATM 691 X052 DPP F 1 6.119 4.910 3.104 1.00 0.00 C +HETATM 692 X053 DPP F 1 6.663 5.796 3.425 1.00 0.00 H +HETATM 693 X054 DPP F 1 5.106 4.427 4.138 1.00 0.00 C +HETATM 694 X055 DPP F 1 4.478 3.742 3.639 1.00 0.00 H +HETATM 695 X056 DPP F 1 4.601 5.286 4.622 1.00 0.00 H +HETATM 696 X057 DPP F 1 5.726 3.620 5.161 1.00 0.00 O +HETATM 697 X058 DPP F 1 6.464 4.379 6.401 1.00 0.00 P +HETATM 698 X059 DPP F 1 6.693 3.227 7.459 1.00 0.00 O +HETATM 699 X060 DPP F 1 7.956 2.598 7.530 1.00 0.00 C +HETATM 700 X061 DPP F 1 8.173 2.305 8.550 1.00 0.00 H +HETATM 701 X062 DPP F 1 8.728 3.315 7.295 1.00 0.00 H +HETATM 702 X063 DPP F 1 7.978 1.344 6.731 1.00 0.00 C +HETATM 703 X064 DPP F 1 8.796 0.709 7.062 1.00 0.00 H +HETATM 704 X065 DPP F 1 7.132 0.751 7.033 1.00 0.00 H +HETATM 705 X066 DPP F 1 8.040 1.524 5.224 1.00 0.00 N +HETATM 706 X067 DPP F 1 8.929 1.906 4.813 1.00 0.00 H +HETATM 707 X068 DPP F 1 7.852 0.606 4.748 1.00 0.00 H +HETATM 708 X069 DPP F 1 7.286 2.185 4.917 1.00 0.00 H +HETATM 709 X070 DPP F 1 5.545 5.402 6.951 1.00 0.00 O +HETATM 710 X071 DPP F 1 7.826 4.781 5.886 1.00 0.00 O +HETATM 711 X072 DPP F 1 5.430 5.215 1.836 1.00 0.00 O +HETATM 712 X073 DPP F 1 5.954 6.059 0.954 1.00 0.00 C +HETATM 713 X074 DPP F 1 6.951 6.777 1.227 1.00 0.00 O +HETATM 714 X075 DPP F 1 5.323 -5.145 6.356 1.00 0.00 C +HETATM 715 X076 DPP F 1 4.236 -5.067 6.352 1.00 0.00 H +HETATM 716 X077 DPP F 1 5.595 -5.861 7.116 1.00 0.00 H +HETATM 717 X078 DPP F 1 5.561 -5.655 5.454 1.00 0.00 H +HETATM 718 X079 DPP F 1 6.073 -3.822 6.448 1.00 0.00 C +HETATM 719 X080 DPP F 1 6.184 -3.544 7.512 1.00 0.00 H +HETATM 720 X081 DPP F 1 5.501 -3.048 5.983 1.00 0.00 H +HETATM 721 X082 DPP F 1 7.516 -3.755 5.909 1.00 0.00 C +HETATM 722 X083 DPP F 1 8.094 -4.607 6.270 1.00 0.00 H +HETATM 723 X084 DPP F 1 7.948 -2.810 6.181 1.00 0.00 H +HETATM 724 X085 DPP F 1 7.615 -3.726 4.413 1.00 0.00 C +HETATM 725 X086 DPP F 1 7.051 -2.964 3.958 1.00 0.00 H +HETATM 726 X087 DPP F 1 7.051 -4.560 4.036 1.00 0.00 H +HETATM 727 X088 DPP F 1 9.083 -3.568 3.877 1.00 0.00 C +HETATM 728 X089 DPP F 1 9.679 -4.475 3.968 1.00 0.00 H +HETATM 729 X090 DPP F 1 9.634 -2.845 4.496 1.00 0.00 H +HETATM 730 X091 DPP F 1 9.142 -3.084 2.434 1.00 0.00 C +HETATM 731 X092 DPP F 1 8.411 -3.684 1.865 1.00 0.00 H +HETATM 732 X093 DPP F 1 10.091 -3.481 2.116 1.00 0.00 H +HETATM 733 X094 DPP F 1 8.977 -1.538 2.262 1.00 0.00 C +HETATM 734 X095 DPP F 1 9.899 -1.069 2.681 1.00 0.00 H +HETATM 735 X096 DPP F 1 8.175 -1.305 2.896 1.00 0.00 H +HETATM 736 X097 DPP F 1 8.778 -1.111 0.807 1.00 0.00 C +HETATM 737 X098 DPP F 1 8.086 -1.822 0.307 1.00 0.00 H +HETATM 738 X099 DPP F 1 9.728 -1.303 0.315 1.00 0.00 H +HETATM 739 X100 DPP F 1 8.100 0.275 0.743 1.00 0.00 C +HETATM 740 X101 DPP F 1 7.036 0.343 1.017 1.00 0.00 H +HETATM 741 X102 DPP F 1 8.650 0.920 1.396 1.00 0.00 H +HETATM 742 X103 DPP F 1 8.150 0.990 -0.525 1.00 0.00 C +HETATM 743 X104 DPP F 1 7.542 0.408 -1.203 1.00 0.00 H +HETATM 744 X105 DPP F 1 9.127 0.973 -0.950 1.00 0.00 H +HETATM 745 X106 DPP F 1 7.702 2.479 -0.398 1.00 0.00 C +HETATM 746 X107 DPP F 1 8.413 2.951 0.237 1.00 0.00 H +HETATM 747 X108 DPP F 1 6.688 2.515 0.166 1.00 0.00 H +HETATM 748 X109 DPP F 1 7.656 3.260 -1.700 1.00 0.00 C +HETATM 749 X110 DPP F 1 6.977 2.774 -2.388 1.00 0.00 H +HETATM 750 X111 DPP F 1 8.642 3.204 -2.173 1.00 0.00 H +HETATM 751 X112 DPP F 1 7.227 4.745 -1.629 1.00 0.00 C +HETATM 752 X113 DPP F 1 7.418 5.326 -2.588 1.00 0.00 H +HETATM 753 X114 DPP F 1 7.888 5.156 -0.845 1.00 0.00 H +HETATM 754 X115 DPP F 1 5.798 4.875 -1.184 1.00 0.00 C +HETATM 755 X116 DPP F 1 5.410 3.952 -0.723 1.00 0.00 H +HETATM 756 X117 DPP F 1 5.134 4.922 -2.026 1.00 0.00 H +HETATM 757 X118 DPP F 1 5.378 6.027 -0.393 1.00 0.00 C +HETATM 758 X119 DPP F 1 4.241 5.984 -0.353 1.00 0.00 H +HETATM 759 X120 DPP F 1 5.633 6.970 -0.893 1.00 0.00 H +TER 760 DPP F 1 +ENDMDL +MODEL 3 +HETATM 1 X000 DOP A 1 -7.966 -0.193 -2.924 1.00 0.00 C +HETATM 2 X001 DOP A 1 -7.358 -0.180 -3.805 1.00 0.00 H +HETATM 3 X002 DOP A 1 -8.846 0.431 -3.183 1.00 0.00 H +HETATM 4 X003 DOP A 1 -8.249 -1.648 -2.518 1.00 0.00 C +HETATM 5 X004 DOP A 1 -8.202 -2.303 -3.273 1.00 0.00 H +HETATM 6 X005 DOP A 1 -7.499 -2.056 -1.850 1.00 0.00 H +HETATM 7 X006 DOP A 1 -9.688 -1.892 -1.952 1.00 0.00 C +HETATM 8 X007 DOP A 1 -10.495 -1.472 -2.579 1.00 0.00 H +HETATM 9 X008 DOP A 1 -10.007 -2.921 -2.028 1.00 0.00 H +HETATM 10 X009 DOP A 1 -9.945 -1.509 -0.545 1.00 0.00 C +HETATM 11 X010 DOP A 1 -10.047 -2.466 -0.003 1.00 0.00 H +HETATM 12 X011 DOP A 1 -9.054 -1.117 -0.130 1.00 0.00 H +HETATM 13 X012 DOP A 1 -11.132 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31 X030 DOP A 1 -12.472 3.789 -3.892 1.00 0.00 H +HETATM 32 X031 DOP A 1 -11.740 2.135 -5.209 1.00 0.00 C +HETATM 33 X032 DOP A 1 -12.683 2.231 -5.770 1.00 0.00 H +HETATM 34 X033 DOP A 1 -10.912 2.657 -5.741 1.00 0.00 H +HETATM 35 X034 DOP A 1 -11.486 0.625 -5.089 1.00 0.00 C +HETATM 36 X035 DOP A 1 -10.992 0.313 -4.197 1.00 0.00 H +HETATM 37 X036 DOP A 1 -12.364 -0.034 -4.970 1.00 0.00 H +HETATM 38 X037 DOP A 1 -10.618 0.148 -6.174 1.00 0.00 C +HETATM 39 X038 DOP A 1 -11.147 0.226 -7.118 1.00 0.00 H +HETATM 40 X039 DOP A 1 -9.893 0.927 -6.222 1.00 0.00 H +HETATM 41 X040 DOP A 1 -9.895 -1.185 -5.984 1.00 0.00 C +HETATM 42 X041 DOP A 1 -9.377 -1.358 -6.960 1.00 0.00 H +HETATM 43 X042 DOP A 1 -9.184 -1.051 -5.229 1.00 0.00 H +HETATM 44 X043 DOP A 1 -10.656 -2.427 -5.750 1.00 0.00 C +HETATM 45 X044 DOP A 1 -11.318 -2.241 -4.927 1.00 0.00 H +HETATM 46 X045 DOP A 1 -11.256 -2.600 -6.656 1.00 0.00 H +HETATM 47 X046 DOP A 1 -9.819 -3.639 -5.350 1.00 0.00 C +HETATM 48 X047 DOP A 1 -10.394 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1 -6.960 4.165 -6.090 1.00 0.00 H +HETATM 67 X066 DOP A 1 -8.406 4.093 -5.219 1.00 0.00 H +HETATM 68 X067 DOP A 1 -7.478 2.195 -5.411 1.00 0.00 C +HETATM 69 X068 DOP A 1 -8.331 1.729 -4.814 1.00 0.00 H +HETATM 70 X069 DOP A 1 -7.739 1.947 -6.405 1.00 0.00 H +HETATM 71 X070 DOP A 1 -6.218 1.410 -5.184 1.00 0.00 N +HETATM 72 X071 DOP A 1 -5.404 1.704 -5.861 1.00 0.00 H +HETATM 73 X072 DOP A 1 -5.857 1.450 -4.192 1.00 0.00 H +HETATM 74 X073 DOP A 1 -6.373 0.381 -5.404 1.00 0.00 H +HETATM 75 X074 DOP A 1 -6.242 6.577 -4.026 1.00 0.00 O +HETATM 76 X075 DOP A 1 -8.286 5.506 -2.989 1.00 0.00 O +HETATM 77 X076 DOP A 1 -7.587 2.917 0.387 1.00 0.00 O +HETATM 78 X077 DOP A 1 -8.510 3.396 1.119 1.00 0.00 C +HETATM 79 X078 DOP A 1 -8.993 4.501 1.032 1.00 0.00 O +HETATM 80 X079 DOP A 1 -8.905 2.401 2.199 1.00 0.00 C +HETATM 81 X080 DOP A 1 -8.005 2.014 2.627 1.00 0.00 H +HETATM 82 X081 DOP A 1 -9.341 1.600 1.683 1.00 0.00 H +HETATM 83 X082 DOP A 1 -9.708 2.948 3.340 1.00 0.00 C +HETATM 84 X083 DOP A 1 -10.624 3.482 3.005 1.00 0.00 H +HETATM 85 X084 DOP A 1 -8.992 3.656 3.798 1.00 0.00 H +HETATM 86 X085 DOP A 1 -10.112 1.964 4.527 1.00 0.00 C +HETATM 87 X086 DOP A 1 -9.926 2.475 5.507 1.00 0.00 H +HETATM 88 X087 DOP A 1 -11.106 1.589 4.448 1.00 0.00 H +HETATM 89 X088 DOP A 1 -9.207 0.749 4.655 1.00 0.00 C +HETATM 90 X089 DOP A 1 -9.228 0.340 5.721 1.00 0.00 H +HETATM 91 X090 DOP A 1 -8.223 1.033 4.445 1.00 0.00 H +HETATM 92 X091 DOP A 1 -9.706 -0.432 3.733 1.00 0.00 C +HETATM 93 X092 DOP A 1 -10.634 -0.772 4.184 1.00 0.00 H +HETATM 94 X093 DOP A 1 -9.943 -0.189 2.690 1.00 0.00 H +HETATM 95 X094 DOP A 1 -8.734 -1.595 3.573 1.00 0.00 C +HETATM 96 X095 DOP A 1 -7.739 -1.155 3.521 1.00 0.00 H +HETATM 97 X096 DOP A 1 -9.023 -2.208 2.677 1.00 0.00 H +HETATM 98 X097 DOP A 1 -8.697 -2.655 4.692 1.00 0.00 C +HETATM 99 X098 DOP A 1 -9.011 -2.149 5.590 1.00 0.00 H +HETATM 100 X099 DOP A 1 -9.385 -3.453 4.588 1.00 0.00 H +HETATM 101 X100 DOP A 1 -7.336 -3.228 4.804 1.00 0.00 C +HETATM 102 X101 DOP A 1 -6.978 -4.094 4.284 1.00 0.00 H +HETATM 103 X102 DOP A 1 -6.498 -2.628 5.665 1.00 0.00 C +HETATM 104 X103 DOP A 1 -5.481 -3.054 5.768 1.00 0.00 H +HETATM 105 X104 DOP A 1 -6.812 -1.352 6.420 1.00 0.00 C +HETATM 106 X105 DOP A 1 -6.982 -0.530 5.723 1.00 0.00 H +HETATM 107 X106 DOP A 1 -7.774 -1.383 6.890 1.00 0.00 H +HETATM 108 X107 DOP A 1 -5.760 -0.912 7.434 1.00 0.00 C +HETATM 109 X108 DOP A 1 -4.870 -0.791 6.832 1.00 0.00 H +HETATM 110 X109 DOP A 1 -6.021 0.034 7.975 1.00 0.00 H +HETATM 111 X110 DOP A 1 -5.465 -1.886 8.586 1.00 0.00 C +HETATM 112 X111 DOP A 1 -6.251 -2.034 9.356 1.00 0.00 H +HETATM 113 X112 DOP A 1 -5.353 -2.892 8.196 1.00 0.00 H +HETATM 114 X113 DOP A 1 -4.270 -1.519 9.365 1.00 0.00 C +HETATM 115 X114 DOP A 1 -4.415 -0.434 9.610 1.00 0.00 H +HETATM 116 X115 DOP A 1 -4.471 -1.991 10.371 1.00 0.00 H +HETATM 117 X116 DOP A 1 -2.927 -1.955 8.819 1.00 0.00 C +HETATM 118 X117 DOP A 1 -2.168 -2.204 9.482 1.00 0.00 H +HETATM 119 X118 DOP A 1 -3.150 -2.861 8.261 1.00 0.00 H +HETATM 120 X119 DOP A 1 -2.327 -0.980 7.821 1.00 0.00 C +HETATM 121 X120 DOP A 1 -1.364 -1.397 7.583 1.00 0.00 H +HETATM 122 X121 DOP A 1 -2.923 -1.086 6.879 1.00 0.00 H +HETATM 123 X122 DOP A 1 -2.139 0.430 8.236 1.00 0.00 C +HETATM 124 X123 DOP A 1 -2.183 0.498 9.339 1.00 0.00 H +HETATM 125 X124 DOP A 1 -1.218 0.783 7.829 1.00 0.00 H +HETATM 126 X125 DOP A 1 -3.203 1.342 7.676 1.00 0.00 C +HETATM 127 X126 DOP A 1 -4.298 1.227 8.001 1.00 0.00 H +HETATM 128 X127 DOP A 1 -3.362 1.320 6.580 1.00 0.00 H +HETATM 129 X128 DOP A 1 -2.891 2.362 7.923 1.00 0.00 H +TER 130 DOP A 1 +HETATM 131 X000 DOP B 1 -6.990 -6.245 -1.696 1.00 0.00 C +HETATM 132 X001 DOP B 1 -6.991 -7.316 -1.959 1.00 0.00 H +HETATM 133 X002 DOP B 1 -5.982 -5.934 -1.571 1.00 0.00 H +HETATM 134 X003 DOP B 1 -7.662 -6.002 -0.335 1.00 0.00 C +HETATM 135 X004 DOP B 1 -8.707 -6.218 -0.329 1.00 0.00 H +HETATM 136 X005 DOP B 1 -7.248 -6.625 0.473 1.00 0.00 H +HETATM 137 X006 DOP B 1 -7.774 -4.568 0.148 1.00 0.00 C 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2.483 2.394 1.00 0.00 H +HETATM 156 X025 DOP B 1 -5.408 2.256 3.843 1.00 0.00 C +HETATM 157 X026 DOP B 1 -6.164 1.513 4.141 1.00 0.00 H +HETATM 158 X027 DOP B 1 -4.773 2.272 4.756 1.00 0.00 H +HETATM 159 X028 DOP B 1 -5.988 3.646 3.696 1.00 0.00 C +HETATM 160 X029 DOP B 1 -6.625 3.733 2.797 1.00 0.00 H +HETATM 161 X030 DOP B 1 -6.667 3.657 4.564 1.00 0.00 H +HETATM 162 X031 DOP B 1 -5.002 4.784 3.845 1.00 0.00 C +HETATM 163 X032 DOP B 1 -4.006 4.326 3.556 1.00 0.00 H +HETATM 164 X033 DOP B 1 -5.378 5.615 3.234 1.00 0.00 H +HETATM 165 X034 DOP B 1 -4.870 5.411 5.226 1.00 0.00 C +HETATM 166 X035 DOP B 1 -4.128 6.207 5.106 1.00 0.00 H +HETATM 167 X036 DOP B 1 -5.884 5.821 5.514 1.00 0.00 H +HETATM 168 X037 DOP B 1 -4.496 4.409 6.368 1.00 0.00 C +HETATM 169 X038 DOP B 1 -5.479 4.049 6.615 1.00 0.00 H +HETATM 170 X039 DOP B 1 -3.785 3.714 5.973 1.00 0.00 H +HETATM 171 X040 DOP B 1 -3.962 4.975 7.632 1.00 0.00 C +HETATM 172 X041 DOP B 1 -4.509 5.830 8.006 1.00 0.00 H +HETATM 173 X042 DOP B 1 -4.292 4.286 8.442 1.00 0.00 H +HETATM 174 X043 DOP B 1 -2.447 5.089 7.821 1.00 0.00 C +HETATM 175 X044 DOP B 1 -2.141 4.922 8.797 1.00 0.00 H +HETATM 176 X045 DOP B 1 -1.861 4.229 7.358 1.00 0.00 H +HETATM 177 X046 DOP B 1 -1.957 6.481 7.317 1.00 0.00 C +HETATM 178 X047 DOP B 1 -2.495 7.263 7.810 1.00 0.00 H +HETATM 179 X048 DOP B 1 -2.105 6.633 6.268 1.00 0.00 H +HETATM 180 X049 DOP B 1 -0.882 6.577 7.363 1.00 0.00 H +HETATM 181 X050 DOP B 1 -7.771 -5.558 -2.820 1.00 0.00 C +HETATM 182 X051 DOP B 1 -8.933 -5.741 -2.848 1.00 0.00 O +HETATM 183 X052 DOP B 1 -7.139 -4.717 -3.701 1.00 0.00 O +HETATM 184 X053 DOP B 1 -5.767 -4.428 -3.566 1.00 0.00 C +HETATM 185 X054 DOP B 1 -5.187 -5.232 -4.069 1.00 0.00 H +HETATM 186 X055 DOP B 1 -5.555 -4.243 -2.512 1.00 0.00 H +HETATM 187 X056 DOP B 1 -5.494 -3.137 -4.401 1.00 0.00 C +HETATM 188 X057 DOP B 1 -6.312 -2.379 -4.318 1.00 0.00 H +HETATM 189 X058 DOP B 1 -5.146 -3.384 -5.845 1.00 0.00 C +HETATM 190 X059 DOP B 1 -6.069 -3.693 -6.380 1.00 0.00 H +HETATM 191 X060 DOP B 1 -4.402 -4.209 -5.869 1.00 0.00 H +HETATM 192 X061 DOP B 1 -4.530 -2.302 -6.455 1.00 0.00 O +HETATM 193 X062 DOP B 1 -5.424 -1.044 -6.992 1.00 0.00 P +HETATM 194 X063 DOP B 1 -5.675 -1.467 -8.547 1.00 0.00 O +HETATM 195 X064 DOP B 1 -6.432 -0.730 -9.521 1.00 0.00 C +HETATM 196 X065 DOP B 1 -7.519 -0.767 -9.143 1.00 0.00 H +HETATM 197 X066 DOP B 1 -6.398 -1.257 -10.479 1.00 0.00 H +HETATM 198 X067 DOP B 1 -6.053 0.741 -9.704 1.00 0.00 C +HETATM 199 X068 DOP B 1 -6.234 0.962 -10.777 1.00 0.00 H +HETATM 200 X069 DOP B 1 -4.657 0.832 -9.569 1.00 0.00 O +HETATM 201 X070 DOP B 1 -4.376 0.539 -8.647 1.00 0.00 H +HETATM 202 X071 DOP B 1 -6.834 1.704 -8.782 1.00 0.00 C +HETATM 203 X072 DOP B 1 -7.726 2.151 -9.216 1.00 0.00 H +HETATM 204 X073 DOP B 1 -7.125 1.068 -7.966 1.00 0.00 H +HETATM 205 X074 DOP B 1 -4.553 0.134 -7.013 1.00 0.00 O +HETATM 206 X075 DOP B 1 -6.649 -0.937 -6.301 1.00 0.00 O +HETATM 207 X076 DOP B 1 -4.351 -2.569 -3.733 1.00 0.00 O +HETATM 208 X077 DOP B 1 -4.130 -1.219 -3.689 1.00 0.00 C +HETATM 209 X078 DOP B 1 -4.983 -0.387 -3.557 1.00 0.00 O +HETATM 210 X079 DOP B 1 -5.993 2.623 -8.221 1.00 0.00 O +HETATM 211 X080 DOP B 1 -5.091 2.230 -8.397 1.00 0.00 H +HETATM 212 X081 DOP B 1 -2.697 -0.843 -3.699 1.00 0.00 C +HETATM 213 X082 DOP B 1 -2.158 -1.837 -3.528 1.00 0.00 H +HETATM 214 X083 DOP B 1 -2.611 -0.256 -2.776 1.00 0.00 H +HETATM 215 X084 DOP B 1 -2.234 -0.235 -4.976 1.00 0.00 C +HETATM 216 X085 DOP B 1 -2.863 0.664 -5.138 1.00 0.00 H +HETATM 217 X086 DOP B 1 -2.443 -0.904 -5.797 1.00 0.00 H +HETATM 218 X087 DOP B 1 -0.733 0.054 -4.918 1.00 0.00 C +HETATM 219 X088 DOP B 1 -0.509 0.669 -4.054 1.00 0.00 H +HETATM 220 X089 DOP B 1 -0.202 -0.848 -4.684 1.00 0.00 H +HETATM 221 X090 DOP B 1 -0.183 0.811 -6.155 1.00 0.00 C +HETATM 222 X091 DOP B 1 0.901 1.003 -6.051 1.00 0.00 H +HETATM 223 X092 DOP B 1 -0.637 1.847 -6.290 1.00 0.00 H +HETATM 224 X093 DOP B 1 -0.407 0.070 -7.456 1.00 0.00 C +HETATM 225 X094 DOP B 1 0.520 0.065 -7.993 1.00 0.00 H +HETATM 226 X095 DOP B 1 -0.729 -0.914 -7.249 1.00 0.00 H +HETATM 227 X096 DOP B 1 -1.494 0.732 -8.305 1.00 0.00 C +HETATM 228 X097 DOP B 1 -1.763 0.070 -9.136 1.00 0.00 H +HETATM 229 X098 DOP B 1 -2.328 0.756 -7.661 1.00 0.00 H +HETATM 230 X099 DOP B 1 -1.088 2.107 -8.874 1.00 0.00 C +HETATM 231 X100 DOP B 1 -0.420 2.750 -8.260 1.00 0.00 H +HETATM 232 X101 DOP B 1 -0.537 1.963 -9.854 1.00 0.00 H +HETATM 233 X102 DOP B 1 -2.418 2.781 -9.165 1.00 0.00 C +HETATM 234 X103 DOP B 1 -2.771 2.367 -10.149 1.00 0.00 H +HETATM 235 X104 DOP B 1 -3.088 3.710 -8.424 1.00 0.00 C +HETATM 236 X105 DOP B 1 -4.056 4.134 -8.726 1.00 0.00 H +HETATM 237 X106 DOP B 1 -2.574 4.158 -7.086 1.00 0.00 C +HETATM 238 X107 DOP B 1 -1.524 3.958 -6.961 1.00 0.00 H +HETATM 239 X108 DOP B 1 -2.770 5.198 -6.892 1.00 0.00 H +HETATM 240 X109 DOP B 1 -3.381 3.327 -5.988 1.00 0.00 C +HETATM 241 X110 DOP B 1 -4.418 3.454 -6.146 1.00 0.00 H +HETATM 242 X111 DOP B 1 -3.079 2.306 -6.227 1.00 0.00 H +HETATM 243 X112 DOP B 1 -2.998 3.573 -4.563 1.00 0.00 C +HETATM 244 X113 DOP B 1 -3.476 2.799 -3.904 1.00 0.00 H +HETATM 245 X114 DOP B 1 -1.949 3.303 -4.543 1.00 0.00 H +HETATM 246 X115 DOP B 1 -3.262 4.913 -4.072 1.00 0.00 C +HETATM 247 X116 DOP B 1 -3.875 5.476 -4.817 1.00 0.00 H +HETATM 248 X117 DOP B 1 -3.916 4.772 -3.265 1.00 0.00 H +HETATM 249 X118 DOP B 1 -1.980 5.716 -3.632 1.00 0.00 C +HETATM 250 X119 DOP B 1 -1.405 5.153 -2.824 1.00 0.00 H +HETATM 251 X120 DOP B 1 -1.180 5.842 -4.397 1.00 0.00 H +HETATM 252 X121 DOP B 1 -2.412 7.078 -3.151 1.00 0.00 C +HETATM 253 X122 DOP B 1 -3.310 6.981 -2.510 1.00 0.00 H +HETATM 254 X123 DOP B 1 -1.608 7.531 -2.633 1.00 0.00 H +HETATM 255 X124 DOP B 1 -2.896 8.035 -4.180 1.00 0.00 C +HETATM 256 X125 DOP B 1 -3.640 7.453 -4.649 1.00 0.00 H +HETATM 257 X126 DOP B 1 -3.428 8.810 -3.621 1.00 0.00 H +HETATM 258 X127 DOP B 1 -1.829 8.530 -5.105 1.00 0.00 C +HETATM 259 X128 DOP B 1 -1.160 7.795 -5.400 1.00 0.00 H +HETATM 260 X129 DOP B 1 -1.375 9.504 -4.864 1.00 0.00 H +HETATM 261 X130 DOP B 1 -2.443 8.835 -5.916 1.00 0.00 H +TER 262 DOP B 1 +HETATM 263 X000 DOP C 1 -2.681 -6.232 3.447 1.00 0.00 C +HETATM 264 X001 DOP C 1 -1.829 -5.571 3.132 1.00 0.00 H +HETATM 265 X002 DOP C 1 -2.142 -7.006 4.075 1.00 0.00 H +HETATM 266 X003 DOP C 1 -3.657 -5.546 4.416 1.00 0.00 C +HETATM 267 X004 DOP C 1 -4.479 -5.150 3.828 1.00 0.00 H +HETATM 268 X005 DOP C 1 -4.206 -6.419 4.877 1.00 0.00 H +HETATM 269 X006 DOP C 1 -3.149 -4.695 5.571 1.00 0.00 C +HETATM 270 X007 DOP C 1 -4.074 -4.547 6.198 1.00 0.00 H +HETATM 271 X008 DOP C 1 -2.550 -5.422 6.183 1.00 0.00 H +HETATM 272 X009 DOP C 1 -2.405 -3.422 5.178 1.00 0.00 C +HETATM 273 X010 DOP C 1 -1.874 -2.900 6.022 1.00 0.00 H +HETATM 274 X011 DOP C 1 -1.560 -3.692 4.581 1.00 0.00 H +HETATM 275 X012 DOP C 1 -3.308 -2.450 4.384 1.00 0.00 C +HETATM 276 X013 DOP C 1 -4.011 -2.999 3.886 1.00 0.00 H +HETATM 277 X014 DOP C 1 -3.882 -1.821 5.091 1.00 0.00 H +HETATM 278 X015 DOP C 1 -2.520 -1.496 3.473 1.00 0.00 C +HETATM 279 X016 DOP C 1 -1.739 -2.020 2.951 1.00 0.00 H +HETATM 280 X017 DOP C 1 -3.112 -1.244 2.628 1.00 0.00 H +HETATM 281 X018 DOP C 1 -2.015 -0.277 4.202 1.00 0.00 C +HETATM 282 X019 DOP C 1 -2.744 0.351 4.649 1.00 0.00 H +HETATM 283 X020 DOP C 1 -1.340 -0.542 4.976 1.00 0.00 H +HETATM 284 X021 DOP C 1 -1.193 0.590 3.242 1.00 0.00 C +HETATM 285 X022 DOP C 1 -0.674 0.124 2.395 1.00 0.00 H +HETATM 286 X023 DOP C 1 -1.130 1.945 3.204 1.00 0.00 C +HETATM 287 X024 DOP C 1 -0.584 2.428 2.403 1.00 0.00 H +HETATM 288 X025 DOP C 1 -1.635 2.730 4.355 1.00 0.00 C +HETATM 289 X026 DOP C 1 -2.686 2.676 4.231 1.00 0.00 H +HETATM 290 X027 DOP C 1 -1.485 2.135 5.289 1.00 0.00 H +HETATM 291 X028 DOP C 1 -1.220 4.165 4.305 1.00 0.00 C +HETATM 292 X029 DOP C 1 -1.462 4.756 3.362 1.00 0.00 H +HETATM 293 X030 DOP C 1 -1.743 4.638 5.139 1.00 0.00 H +HETATM 294 X031 DOP C 1 0.245 4.367 4.586 1.00 0.00 C +HETATM 295 X032 DOP C 1 0.506 3.911 5.536 1.00 0.00 H +HETATM 296 X033 DOP C 1 0.799 3.821 3.940 1.00 0.00 H +HETATM 297 X034 DOP C 1 0.541 5.790 4.481 1.00 0.00 C +HETATM 298 X035 DOP C 1 0.344 6.240 3.481 1.00 0.00 H +HETATM 299 X036 DOP C 1 -0.023 6.377 5.197 1.00 0.00 H +HETATM 300 X037 DOP C 1 2.019 5.923 4.768 1.00 0.00 C +HETATM 301 X038 DOP C 1 2.093 5.505 5.744 1.00 0.00 H +HETATM 302 X039 DOP C 1 2.621 5.363 4.068 1.00 0.00 H +HETATM 303 X040 DOP C 1 2.513 7.368 4.808 1.00 0.00 C +HETATM 304 X041 DOP C 1 1.889 7.890 5.569 1.00 0.00 H +HETATM 305 X042 DOP C 1 3.498 7.293 5.302 1.00 0.00 H +HETATM 306 X043 DOP C 1 2.409 8.072 3.444 1.00 0.00 C +HETATM 307 X044 DOP C 1 1.439 8.071 2.935 1.00 0.00 H +HETATM 308 X045 DOP C 1 2.720 9.147 3.696 1.00 0.00 H +HETATM 309 X046 DOP C 1 3.389 7.431 2.469 1.00 0.00 C +HETATM 310 X047 DOP C 1 3.064 6.420 2.291 1.00 0.00 H +HETATM 311 X048 DOP C 1 4.396 7.479 2.904 1.00 0.00 H +HETATM 312 X049 DOP C 1 3.528 7.883 1.427 1.00 0.00 H +HETATM 313 X050 DOP C 1 -3.358 -6.881 2.300 1.00 0.00 C +HETATM 314 X051 DOP C 1 -3.809 -8.015 2.292 1.00 0.00 O +HETATM 315 X052 DOP C 1 -3.436 -6.080 1.186 1.00 0.00 O +HETATM 316 X053 DOP C 1 -3.012 -4.712 1.160 1.00 0.00 C +HETATM 317 X054 DOP C 1 -1.997 -4.518 1.503 1.00 0.00 H +HETATM 318 X055 DOP C 1 -3.777 -4.223 1.771 1.00 0.00 H +HETATM 319 X056 DOP C 1 -3.150 -4.241 -0.285 1.00 0.00 C +HETATM 320 X057 DOP C 1 -4.091 -4.559 -0.653 1.00 0.00 H +HETATM 321 X058 DOP C 1 -2.210 -4.988 -1.291 1.00 0.00 C +HETATM 322 X059 DOP C 1 -1.994 -5.993 -0.861 1.00 0.00 H +HETATM 323 X060 DOP C 1 -1.280 -4.491 -1.507 1.00 0.00 H +HETATM 324 X061 DOP C 1 -2.949 -5.064 -2.540 1.00 0.00 O +HETATM 325 X062 DOP C 1 -2.228 -5.464 -3.924 1.00 0.00 P +HETATM 326 X063 DOP C 1 -2.215 -4.061 -4.760 1.00 0.00 O +HETATM 327 X064 DOP C 1 -1.145 -3.703 -5.600 1.00 0.00 C +HETATM 328 X065 DOP C 1 -0.131 -3.597 -5.135 1.00 0.00 H +HETATM 329 X066 DOP C 1 -1.349 -2.696 -6.046 1.00 0.00 H +HETATM 330 X067 DOP C 1 -0.936 -4.719 -6.783 1.00 0.00 C +HETATM 331 X068 DOP C 1 -1.729 -4.591 -7.513 1.00 0.00 H +HETATM 332 X069 DOP C 1 -0.995 -6.151 -6.419 1.00 0.00 N +HETATM 333 X070 DOP C 1 -0.496 -6.400 -5.502 1.00 0.00 H +HETATM 334 X071 DOP C 1 -2.057 -6.353 -6.241 1.00 0.00 H +HETATM 335 X072 DOP C 1 -0.516 -6.617 -7.233 1.00 0.00 H +HETATM 336 X073 DOP C 1 0.355 -4.458 -7.529 1.00 0.00 C +HETATM 337 X074 DOP C 1 -3.094 -6.353 -4.717 1.00 0.00 O +HETATM 338 X075 DOP C 1 -0.830 -5.877 -3.684 1.00 0.00 O +HETATM 339 X076 DOP C 1 -3.096 -2.834 -0.377 1.00 0.00 O +HETATM 340 X077 DOP C 1 -1.983 -2.151 0.035 1.00 0.00 C +HETATM 341 X078 DOP C 1 -1.035 -2.679 0.556 1.00 0.00 O +HETATM 342 X079 DOP C 1 0.847 -3.359 -7.650 1.00 0.00 O +HETATM 343 X080 DOP C 1 0.931 -5.541 -7.915 1.00 0.00 O +HETATM 344 X081 DOP C 1 -2.141 -0.645 -0.166 1.00 0.00 C +HETATM 345 X082 DOP C 1 -2.329 -0.235 0.789 1.00 0.00 H +HETATM 346 X083 DOP C 1 -2.956 -0.469 -0.813 1.00 0.00 H +HETATM 347 X084 DOP C 1 -0.900 -0.030 -0.751 1.00 0.00 C +HETATM 348 X085 DOP C 1 -0.845 -0.234 -1.806 1.00 0.00 H +HETATM 349 X086 DOP C 1 -0.069 -0.616 -0.344 1.00 0.00 H +HETATM 350 X087 DOP C 1 -0.904 1.467 -0.678 1.00 0.00 C +HETATM 351 X088 DOP C 1 -0.715 1.801 0.364 1.00 0.00 H +HETATM 352 X089 DOP C 1 -0.034 1.839 -1.297 1.00 0.00 H +HETATM 353 X090 DOP C 1 -2.123 2.225 -1.227 1.00 0.00 C +HETATM 354 X091 DOP C 1 -2.777 1.508 -1.801 1.00 0.00 H +HETATM 355 X092 DOP C 1 -1.723 2.881 -1.992 1.00 0.00 H +HETATM 356 X093 DOP C 1 -2.909 3.196 -0.386 1.00 0.00 C +HETATM 357 X094 DOP C 1 -3.608 3.771 -1.050 1.00 0.00 H +HETATM 358 X095 DOP C 1 -3.609 2.571 0.263 1.00 0.00 H +HETATM 359 X096 DOP C 1 -2.088 4.091 0.646 1.00 0.00 C +HETATM 360 X097 DOP C 1 -2.626 4.044 1.583 1.00 0.00 H +HETATM 361 X098 DOP C 1 -1.130 3.609 0.797 1.00 0.00 H +HETATM 362 X099 DOP C 1 -1.986 5.504 0.330 1.00 0.00 C +HETATM 363 X100 DOP C 1 -1.369 6.066 1.109 1.00 0.00 H +HETATM 364 X101 DOP C 1 -1.499 5.666 -0.639 1.00 0.00 H +HETATM 365 X102 DOP C 1 -3.442 6.017 0.293 1.00 0.00 C +HETATM 366 X103 DOP C 1 -4.076 5.429 -0.386 1.00 0.00 H +HETATM 367 X104 DOP C 1 -3.967 6.957 1.022 1.00 0.00 C +HETATM 368 X105 DOP C 1 -5.024 7.129 0.917 1.00 0.00 H +HETATM 369 X106 DOP C 1 -3.311 7.833 2.061 1.00 0.00 C +HETATM 370 X107 DOP C 1 -4.006 7.861 2.869 1.00 0.00 H +HETATM 371 X108 DOP C 1 -2.390 7.300 2.430 1.00 0.00 H +HETATM 372 X109 DOP C 1 -2.972 9.243 1.405 1.00 0.00 C +HETATM 373 X110 DOP C 1 -3.859 9.713 1.023 1.00 0.00 H +HETATM 374 X111 DOP C 1 -2.594 9.920 2.134 1.00 0.00 H +HETATM 375 X112 DOP C 1 -1.979 9.201 0.246 1.00 0.00 C +HETATM 376 X113 DOP C 1 -2.168 8.339 -0.382 1.00 0.00 H +HETATM 377 X114 DOP C 1 -1.994 10.018 -0.454 1.00 0.00 H +HETATM 378 X115 DOP C 1 -0.529 9.215 0.702 1.00 0.00 C +HETATM 379 X116 DOP C 1 -0.346 10.185 1.189 1.00 0.00 H +HETATM 380 X117 DOP C 1 -0.476 8.533 1.536 1.00 0.00 H +HETATM 381 X118 DOP C 1 0.399 8.571 -0.407 1.00 0.00 C +HETATM 382 X119 DOP C 1 1.428 8.433 -0.017 1.00 0.00 H +HETATM 383 X120 DOP C 1 0.043 7.511 -0.595 1.00 0.00 H +HETATM 384 X121 DOP C 1 0.494 9.239 -1.776 1.00 0.00 C +HETATM 385 X122 DOP C 1 -0.473 9.328 -2.244 1.00 0.00 H +HETATM 386 X123 DOP C 1 0.892 10.305 -1.672 1.00 0.00 H +HETATM 387 X124 DOP C 1 1.457 8.532 -2.682 1.00 0.00 C +HETATM 388 X125 DOP C 1 0.981 7.607 -2.980 1.00 0.00 H +HETATM 389 X126 DOP C 1 1.526 9.008 -3.671 1.00 0.00 H +HETATM 390 X127 DOP C 1 2.843 8.223 -2.181 1.00 0.00 C +HETATM 391 X128 DOP C 1 2.816 7.392 -1.476 1.00 0.00 H +HETATM 392 X129 DOP C 1 3.272 9.067 -1.698 1.00 0.00 H +HETATM 393 X130 DOP C 1 3.640 8.006 -2.934 1.00 0.00 H +TER 394 DOP C 1 +HETATM 395 X000 DPP D 1 4.375 1.986 -8.441 1.00 0.00 C +HETATM 396 X001 DPP D 1 4.200 1.090 -9.068 1.00 0.00 H +HETATM 397 X002 DPP D 1 4.613 1.603 -7.495 1.00 0.00 H +HETATM 398 X003 DPP D 1 5.170 2.489 -8.937 1.00 0.00 H +HETATM 399 X004 DPP D 1 3.091 2.781 -8.460 1.00 0.00 C +HETATM 400 X005 DPP D 1 2.304 2.192 -8.063 1.00 0.00 H +HETATM 401 X006 DPP D 1 2.864 2.865 -9.568 1.00 0.00 H +HETATM 402 X007 DPP D 1 3.191 4.231 -7.913 1.00 0.00 C +HETATM 403 X008 DPP D 1 4.002 4.753 -8.320 1.00 0.00 H +HETATM 404 X009 DPP D 1 3.416 4.389 -6.800 1.00 0.00 H +HETATM 405 X010 DPP D 1 1.916 5.013 -8.127 1.00 0.00 C +HETATM 406 X011 DPP D 1 1.257 4.339 -8.699 1.00 0.00 H +HETATM 407 X012 DPP D 1 2.125 5.899 -8.755 1.00 0.00 H +HETATM 408 X013 DPP D 1 1.235 5.482 -6.838 1.00 0.00 C +HETATM 409 X014 DPP D 1 0.293 6.016 -7.146 1.00 0.00 H +HETATM 410 X015 DPP D 1 1.856 6.229 -6.318 1.00 0.00 H +HETATM 411 X016 DPP D 1 0.906 4.416 -5.790 1.00 0.00 C +HETATM 412 X017 DPP D 1 0.906 3.411 -6.198 1.00 0.00 H +HETATM 413 X018 DPP D 1 -0.067 4.590 -5.420 1.00 0.00 H +HETATM 414 X019 DPP D 1 1.799 4.422 -4.600 1.00 0.00 C +HETATM 415 X020 DPP D 1 1.826 5.407 -4.168 1.00 0.00 H +HETATM 416 X021 DPP D 1 2.821 4.359 -4.870 1.00 0.00 H +HETATM 417 X022 DPP D 1 1.281 3.528 -3.458 1.00 0.00 C +HETATM 418 X023 DPP D 1 1.422 2.506 -3.698 1.00 0.00 H +HETATM 419 X024 DPP D 1 0.200 3.679 -3.318 1.00 0.00 H +HETATM 420 X025 DPP D 1 1.899 3.857 -2.125 1.00 0.00 C +HETATM 421 X026 DPP D 1 2.788 4.469 -2.366 1.00 0.00 H +HETATM 422 X027 DPP D 1 2.167 2.929 -1.632 1.00 0.00 H +HETATM 423 X028 DPP D 1 1.024 4.677 -1.215 1.00 0.00 C +HETATM 424 X029 DPP D 1 0.081 4.156 -1.218 1.00 0.00 H +HETATM 425 X030 DPP D 1 0.827 5.596 -1.774 1.00 0.00 H +HETATM 426 X031 DPP D 1 1.604 5.013 0.136 1.00 0.00 C +HETATM 427 X032 DPP D 1 0.814 5.423 0.745 1.00 0.00 H +HETATM 428 X033 DPP D 1 2.225 5.908 0.019 1.00 0.00 H +HETATM 429 X034 DPP D 1 2.499 3.973 0.776 1.00 0.00 C +HETATM 430 X035 DPP D 1 2.986 4.325 1.680 1.00 0.00 H +HETATM 431 X036 DPP D 1 3.410 3.766 0.175 1.00 0.00 H +HETATM 432 X037 DPP D 1 1.905 2.728 1.137 1.00 0.00 C +HETATM 433 X038 DPP D 1 1.384 2.474 0.175 1.00 0.00 H +HETATM 434 X039 DPP D 1 1.125 2.914 1.851 1.00 0.00 H +HETATM 435 X040 DPP D 1 2.870 1.634 1.654 1.00 0.00 C +HETATM 436 X041 DPP D 1 3.609 2.080 2.260 1.00 0.00 H +HETATM 437 X042 DPP D 1 3.431 1.371 0.792 1.00 0.00 H +HETATM 438 X043 DPP D 1 2.210 0.521 2.374 1.00 0.00 C +HETATM 439 X044 DPP D 1 1.230 0.320 2.013 1.00 0.00 H +HETATM 440 X045 DPP D 1 2.908 -0.304 2.359 1.00 0.00 H +HETATM 441 X046 DPP D 1 1.974 0.818 3.810 1.00 0.00 C +HETATM 442 X047 DPP D 1 2.018 1.982 4.137 1.00 0.00 O +HETATM 443 X048 DPP D 1 1.459 -0.207 4.551 1.00 0.00 O +HETATM 444 X049 DPP D 1 1.541 -1.625 4.196 1.00 0.00 C +HETATM 445 X050 DPP D 1 2.142 -1.850 3.348 1.00 0.00 H +HETATM 446 X051 DPP D 1 0.594 -1.859 3.747 1.00 0.00 H +HETATM 447 X052 DPP D 1 1.784 -2.540 5.339 1.00 0.00 C +HETATM 448 X053 DPP D 1 2.912 -2.698 5.459 1.00 0.00 H +HETATM 449 X054 DPP D 1 1.156 -2.102 6.697 1.00 0.00 C +HETATM 450 X055 DPP D 1 0.653 -1.224 6.543 1.00 0.00 H +HETATM 451 X056 DPP D 1 0.469 -2.837 7.019 1.00 0.00 H +HETATM 452 X057 DPP D 1 2.119 -1.834 7.742 1.00 0.00 O +HETATM 453 X058 DPP D 1 1.718 -1.583 9.275 1.00 0.00 P +HETATM 454 X059 DPP D 1 1.166 -2.872 9.844 1.00 0.00 O +HETATM 455 X060 DPP D 1 2.017 -3.146 10.254 1.00 0.00 H +HETATM 456 X061 DPP D 1 2.930 -1.477 10.076 1.00 0.00 O +HETATM 457 X062 DPP D 1 0.731 -0.437 9.289 1.00 0.00 O +HETATM 458 X063 DPP D 1 1.090 -3.783 4.974 1.00 0.00 O +HETATM 459 X064 DPP D 1 1.840 -4.759 4.360 1.00 0.00 C +HETATM 460 X065 DPP D 1 3.048 -4.925 4.356 1.00 0.00 O +HETATM 461 X066 DPP D 1 0.927 -5.899 7.419 1.00 0.00 C +HETATM 462 X067 DPP D 1 0.346 -5.355 6.674 1.00 0.00 H +HETATM 463 X068 DPP D 1 1.824 -5.263 7.536 1.00 0.00 H +HETATM 464 X069 DPP D 1 0.301 -5.939 8.395 1.00 0.00 H +HETATM 465 X070 DPP D 1 1.239 -7.273 6.896 1.00 0.00 C +HETATM 466 X071 DPP D 1 1.978 -7.842 7.436 1.00 0.00 H +HETATM 467 X072 DPP D 1 1.837 -7.184 5.973 1.00 0.00 H +HETATM 468 X073 DPP D 1 -0.012 -8.066 6.555 1.00 0.00 C +HETATM 469 X074 DPP D 1 -0.797 -7.483 6.108 1.00 0.00 H +HETATM 470 X075 DPP D 1 -0.498 -8.189 7.575 1.00 0.00 H +HETATM 471 X076 DPP D 1 0.151 -9.327 5.775 1.00 0.00 C +HETATM 472 X077 DPP D 1 -0.723 -10.039 5.760 1.00 0.00 H +HETATM 473 X078 DPP D 1 0.967 -9.868 6.229 1.00 0.00 H +HETATM 474 X079 DPP D 1 0.459 -9.117 4.344 1.00 0.00 C +HETATM 475 X080 DPP D 1 1.519 -8.885 4.433 1.00 0.00 H +HETATM 476 X081 DPP D 1 -0.166 -8.296 3.918 1.00 0.00 H +HETATM 477 X082 DPP D 1 0.306 -10.472 3.574 1.00 0.00 C +HETATM 478 X083 DPP D 1 -0.750 -10.684 3.420 1.00 0.00 H +HETATM 479 X084 DPP D 1 0.805 -11.281 4.032 1.00 0.00 H +HETATM 480 X085 DPP D 1 1.038 -10.388 2.271 1.00 0.00 C +HETATM 481 X086 DPP D 1 1.759 -11.199 2.136 1.00 0.00 H +HETATM 482 X087 DPP D 1 1.554 -9.454 2.213 1.00 0.00 H +HETATM 483 X088 DPP D 1 0.121 -10.484 1.096 1.00 0.00 C +HETATM 484 X089 DPP D 1 -0.461 -11.410 1.092 1.00 0.00 H +HETATM 485 X090 DPP D 1 0.700 -10.495 0.191 1.00 0.00 H +HETATM 486 X091 DPP D 1 -0.851 -9.311 1.018 1.00 0.00 C +HETATM 487 X092 DPP D 1 -0.729 -8.579 1.816 1.00 0.00 H +HETATM 488 X093 DPP D 1 -1.866 -9.738 1.211 1.00 0.00 H +HETATM 489 X094 DPP D 1 -0.734 -8.463 -0.246 1.00 0.00 C +HETATM 490 X095 DPP D 1 -1.478 -7.729 -0.061 1.00 0.00 H +HETATM 491 X096 DPP D 1 -1.079 -8.956 -1.135 1.00 0.00 H +HETATM 492 X097 DPP D 1 0.661 -7.840 -0.509 1.00 0.00 C +HETATM 493 X098 DPP D 1 0.634 -7.319 -1.483 1.00 0.00 H +HETATM 494 X099 DPP D 1 1.370 -8.684 -0.703 1.00 0.00 H +HETATM 495 X100 DPP D 1 1.231 -7.041 0.656 1.00 0.00 C +HETATM 496 X101 DPP D 1 2.216 -6.600 0.457 1.00 0.00 H +HETATM 497 X102 DPP D 1 1.304 -7.557 1.640 1.00 0.00 H +HETATM 498 X103 DPP D 1 0.289 -5.874 1.044 1.00 0.00 C +HETATM 499 X104 DPP D 1 -0.609 -6.359 1.491 1.00 0.00 H +HETATM 500 X105 DPP D 1 0.078 -5.256 0.224 1.00 0.00 H +HETATM 501 X106 DPP D 1 0.903 -5.012 2.044 1.00 0.00 C +HETATM 502 X107 DPP D 1 0.333 -4.044 2.026 1.00 0.00 H +HETATM 503 X108 DPP D 1 1.813 -4.715 1.572 1.00 0.00 H +HETATM 504 X109 DPP D 1 0.995 -5.627 3.470 1.00 0.00 C +HETATM 505 X110 DPP D 1 1.450 -6.612 3.545 1.00 0.00 H +HETATM 506 X111 DPP D 1 0.045 -5.682 3.942 1.00 0.00 H +TER 507 DPP D 1 +HETATM 508 X000 DPP E 1 4.129 -3.452 -9.377 1.00 0.00 C +HETATM 509 X001 DPP E 1 4.255 -2.876 -10.317 1.00 0.00 H +HETATM 510 X002 DPP E 1 3.160 -3.895 -9.242 1.00 0.00 H +HETATM 511 X003 DPP E 1 4.811 -4.220 -9.237 1.00 0.00 H +HETATM 512 X004 DPP E 1 4.269 -2.399 -8.272 1.00 0.00 C +HETATM 513 X005 DPP E 1 3.525 -1.595 -8.404 1.00 0.00 H +HETATM 514 X006 DPP E 1 5.162 -1.742 -8.486 1.00 0.00 H +HETATM 515 X007 DPP E 1 4.166 -3.037 -6.896 1.00 0.00 C +HETATM 516 X008 DPP E 1 4.964 -3.716 -6.711 1.00 0.00 H +HETATM 517 X009 DPP E 1 3.232 -3.620 -6.710 1.00 0.00 H +HETATM 518 X010 DPP E 1 4.323 -1.947 -5.798 1.00 0.00 C +HETATM 519 X011 DPP E 1 5.096 -1.301 -6.132 1.00 0.00 H +HETATM 520 X012 DPP E 1 4.712 -2.399 -4.882 1.00 0.00 H +HETATM 521 X013 DPP E 1 3.032 -1.235 -5.631 1.00 0.00 C +HETATM 522 X014 DPP E 1 2.300 -2.015 -5.779 1.00 0.00 H +HETATM 523 X015 DPP E 1 2.843 -0.477 -6.433 1.00 0.00 H +HETATM 524 X016 DPP E 1 2.735 -0.501 -4.362 1.00 0.00 C +HETATM 525 X017 DPP E 1 2.811 -1.245 -3.600 1.00 0.00 H +HETATM 526 X018 DPP E 1 1.760 -0.038 -4.287 1.00 0.00 H +HETATM 527 X019 DPP E 1 3.757 0.572 -4.102 1.00 0.00 C +HETATM 528 X020 DPP E 1 3.449 1.347 -4.864 1.00 0.00 H +HETATM 529 X021 DPP E 1 4.792 0.300 -4.410 1.00 0.00 H +HETATM 530 X022 DPP E 1 3.719 1.114 -2.662 1.00 0.00 C +HETATM 531 X023 DPP E 1 2.807 0.859 -2.157 1.00 0.00 H +HETATM 532 X024 DPP E 1 3.558 2.164 -2.815 1.00 0.00 H +HETATM 533 X025 DPP E 1 4.980 0.937 -1.807 1.00 0.00 C +HETATM 534 X026 DPP E 1 4.830 1.683 -0.971 1.00 0.00 H +HETATM 535 X027 DPP E 1 5.758 1.289 -2.388 1.00 0.00 H +HETATM 536 X028 DPP E 1 5.143 -0.466 -1.198 1.00 0.00 C +HETATM 537 X029 DPP E 1 4.312 -0.601 -0.574 1.00 0.00 H +HETATM 538 X030 DPP E 1 5.970 -0.381 -0.473 1.00 0.00 H +HETATM 539 X031 DPP E 1 5.336 -1.543 -2.230 1.00 0.00 C +HETATM 540 X032 DPP E 1 5.605 -1.107 -3.226 1.00 0.00 H +HETATM 541 X033 DPP E 1 4.382 -2.063 -2.404 1.00 0.00 H +HETATM 542 X034 DPP E 1 6.435 -2.441 -1.825 1.00 0.00 C +HETATM 543 X035 DPP E 1 6.131 -2.772 -0.863 1.00 0.00 H +HETATM 544 X036 DPP E 1 7.305 -1.834 -1.690 1.00 0.00 H +HETATM 545 X037 DPP E 1 6.501 -3.693 -2.680 1.00 0.00 C +HETATM 546 X038 DPP E 1 6.541 -3.471 -3.741 1.00 0.00 H +HETATM 547 X039 DPP E 1 5.536 -4.207 -2.555 1.00 0.00 H +HETATM 548 X040 DPP E 1 7.658 -4.577 -2.263 1.00 0.00 C +HETATM 549 X041 DPP E 1 8.513 -4.146 -2.587 1.00 0.00 H +HETATM 550 X042 DPP E 1 7.496 -5.477 -2.822 1.00 0.00 H +HETATM 551 X043 DPP E 1 7.823 -4.889 -0.720 1.00 0.00 C +HETATM 552 X044 DPP E 1 8.487 -5.762 -0.645 1.00 0.00 H +HETATM 553 X045 DPP E 1 8.323 -4.029 -0.252 1.00 0.00 H +HETATM 554 X046 DPP E 1 6.528 -5.226 0.049 1.00 0.00 C +HETATM 555 X047 DPP E 1 5.851 -6.239 -0.213 1.00 0.00 O +HETATM 556 X048 DPP E 1 6.264 -4.283 0.989 1.00 0.00 O +HETATM 557 X049 DPP E 1 5.063 -4.400 1.765 1.00 0.00 C +HETATM 558 X050 DPP E 1 5.379 -4.616 2.752 1.00 0.00 H +HETATM 559 X051 DPP E 1 4.366 -5.147 1.315 1.00 0.00 H +HETATM 560 X052 DPP E 1 4.271 -3.072 1.697 1.00 0.00 C +HETATM 561 X053 DPP E 1 3.489 -3.049 2.443 1.00 0.00 H +HETATM 562 X054 DPP E 1 5.108 -1.806 2.152 1.00 0.00 C +HETATM 563 X055 DPP E 1 4.912 -0.931 1.583 1.00 0.00 H +HETATM 564 X056 DPP E 1 6.195 -2.063 2.007 1.00 0.00 H +HETATM 565 X057 DPP E 1 4.953 -1.604 3.517 1.00 0.00 O +HETATM 566 X058 DPP E 1 5.762 -0.338 4.209 1.00 0.00 P +HETATM 567 X059 DPP E 1 4.734 0.617 4.920 1.00 0.00 O +HETATM 568 X060 DPP E 1 4.272 0.343 6.212 1.00 0.00 C +HETATM 569 X061 DPP E 1 5.040 -0.025 6.796 1.00 0.00 H +HETATM 570 X062 DPP E 1 3.373 -0.228 6.233 1.00 0.00 H +HETATM 571 X063 DPP E 1 3.956 1.793 6.664 1.00 0.00 C +HETATM 572 X064 DPP E 1 3.661 2.338 5.785 1.00 0.00 H +HETATM 573 X065 DPP E 1 4.866 2.186 7.176 1.00 0.00 H +HETATM 574 X066 DPP E 1 2.841 2.029 7.585 1.00 0.00 N +HETATM 575 X067 DPP E 1 1.613 1.537 7.110 1.00 0.00 C +HETATM 576 X068 DPP E 1 1.653 0.542 6.758 1.00 0.00 H +HETATM 577 X069 DPP E 1 1.409 2.194 6.264 1.00 0.00 H +HETATM 578 X070 DPP E 1 0.885 1.525 7.954 1.00 0.00 H +HETATM 579 X071 DPP E 1 3.150 1.588 8.958 1.00 0.00 C +HETATM 580 X072 DPP E 1 2.247 1.652 9.580 1.00 0.00 H +HETATM 581 X073 DPP E 1 4.012 2.113 9.366 1.00 0.00 H +HETATM 582 X074 DPP E 1 3.352 0.484 8.803 1.00 0.00 H +HETATM 583 X075 DPP E 1 2.757 3.531 7.642 1.00 0.00 C +HETATM 584 X076 DPP E 1 3.783 3.948 7.720 1.00 0.00 H +HETATM 585 X077 DPP E 1 2.169 3.636 8.578 1.00 0.00 H +HETATM 586 X078 DPP E 1 2.237 3.934 6.746 1.00 0.00 H +HETATM 587 X079 DPP E 1 6.280 0.570 3.210 1.00 0.00 O +HETATM 588 X080 DPP E 1 6.697 -0.831 5.193 1.00 0.00 O +HETATM 589 X081 DPP E 1 3.701 -2.937 0.347 1.00 0.00 O +HETATM 590 X082 DPP E 1 2.458 -2.492 0.201 1.00 0.00 C +HETATM 591 X083 DPP E 1 1.851 -2.057 1.140 1.00 0.00 O +HETATM 592 X084 DPP E 1 4.567 -8.676 5.745 1.00 0.00 C +HETATM 593 X085 DPP E 1 5.593 -9.105 5.738 1.00 0.00 H +HETATM 594 X086 DPP E 1 4.578 -7.930 6.519 1.00 0.00 H +HETATM 595 X087 DPP E 1 3.769 -9.399 6.119 1.00 0.00 H +HETATM 596 X088 DPP E 1 4.323 -8.086 4.375 1.00 0.00 C +HETATM 597 X089 DPP E 1 5.200 -7.410 4.283 1.00 0.00 H +HETATM 598 X090 DPP E 1 3.477 -7.465 4.343 1.00 0.00 H +HETATM 599 X091 DPP E 1 4.333 -9.063 3.197 1.00 0.00 C +HETATM 600 X092 DPP E 1 3.435 -9.702 3.210 1.00 0.00 H +HETATM 601 X093 DPP E 1 5.106 -9.784 3.293 1.00 0.00 H +HETATM 602 X094 DPP E 1 4.453 -8.221 1.880 1.00 0.00 C +HETATM 603 X095 DPP E 1 5.422 -7.708 1.969 1.00 0.00 H +HETATM 604 X096 DPP E 1 3.779 -7.416 1.810 1.00 0.00 H +HETATM 605 X097 DPP E 1 4.318 -9.108 0.677 1.00 0.00 C +HETATM 606 X098 DPP E 1 5.240 -9.451 1.155 1.00 0.00 H +HETATM 607 X099 DPP E 1 3.958 -8.193 0.217 1.00 0.00 H +HETATM 608 X100 DPP E 1 5.174 -9.438 -0.592 1.00 0.00 C +HETATM 609 X101 DPP E 1 5.654 -10.456 -0.463 1.00 0.00 H +HETATM 610 X102 DPP E 1 6.011 -8.780 -0.735 1.00 0.00 H +HETATM 611 X103 DPP E 1 4.397 -9.384 -1.959 1.00 0.00 C +HETATM 612 X104 DPP E 1 3.376 -9.521 -1.728 1.00 0.00 H +HETATM 613 X105 DPP E 1 4.752 -10.198 -2.587 1.00 0.00 H +HETATM 614 X106 DPP E 1 4.530 -8.021 -2.685 1.00 0.00 C +HETATM 615 X107 DPP E 1 5.586 -7.806 -2.953 1.00 0.00 H +HETATM 616 X108 DPP E 1 4.164 -7.277 -2.072 1.00 0.00 H +HETATM 617 X109 DPP E 1 3.702 -8.064 -4.028 1.00 0.00 C +HETATM 618 X110 DPP E 1 2.688 -8.342 -3.711 1.00 0.00 H +HETATM 619 X111 DPP E 1 4.023 -8.915 -4.760 1.00 0.00 H +HETATM 620 X112 DPP E 1 3.731 -6.860 -4.874 1.00 0.00 C +HETATM 621 X113 DPP E 1 2.987 -6.973 -5.706 1.00 0.00 H +HETATM 622 X114 DPP E 1 4.645 -6.790 -5.463 1.00 0.00 H +HETATM 623 X115 DPP E 1 3.437 -5.485 -4.229 1.00 0.00 C +HETATM 624 X116 DPP E 1 3.828 -4.660 -4.860 1.00 0.00 H +HETATM 625 X117 DPP E 1 3.982 -5.281 -3.339 1.00 0.00 H +HETATM 626 X118 DPP E 1 1.960 -5.228 -4.030 1.00 0.00 C +HETATM 627 X119 DPP E 1 1.557 -6.054 -3.489 1.00 0.00 H +HETATM 628 X120 DPP E 1 1.456 -5.332 -5.040 1.00 0.00 H +HETATM 629 X121 DPP E 1 1.645 -3.905 -3.334 1.00 0.00 C +HETATM 630 X122 DPP E 1 0.546 -3.857 -3.243 1.00 0.00 H +HETATM 631 X123 DPP E 1 1.831 -3.048 -3.950 1.00 0.00 H +HETATM 632 X124 DPP E 1 2.246 -3.771 -1.932 1.00 0.00 C +HETATM 633 X125 DPP E 1 3.294 -3.832 -2.112 1.00 0.00 H +HETATM 634 X126 DPP E 1 2.037 -4.683 -1.368 1.00 0.00 H +HETATM 635 X127 DPP E 1 1.867 -2.547 -1.210 1.00 0.00 C +HETATM 636 X128 DPP E 1 0.777 -2.466 -1.151 1.00 0.00 H +HETATM 637 X129 DPP E 1 2.181 -1.666 -1.811 1.00 0.00 H +TER 638 DPP E 1 +HETATM 639 X000 DPP F 1 5.394 6.035 -5.070 1.00 0.00 C +HETATM 640 X001 DPP F 1 5.394 6.332 -4.015 1.00 0.00 H +HETATM 641 X002 DPP F 1 4.423 6.083 -5.535 1.00 0.00 H +HETATM 642 X003 DPP F 1 6.083 6.666 -5.567 1.00 0.00 H +HETATM 643 X004 DPP F 1 5.929 4.628 -5.023 1.00 0.00 C +HETATM 644 X005 DPP F 1 5.161 3.868 -4.688 1.00 0.00 H +HETATM 645 X006 DPP F 1 6.682 4.680 -4.226 1.00 0.00 H +HETATM 646 X007 DPP F 1 6.526 4.059 -6.291 1.00 0.00 C +HETATM 647 X008 DPP F 1 7.198 4.814 -6.746 1.00 0.00 H +HETATM 648 X009 DPP F 1 5.727 3.884 -6.995 1.00 0.00 H +HETATM 649 X010 DPP F 1 7.427 2.828 -6.081 1.00 0.00 C +HETATM 650 X011 DPP F 1 8.272 3.090 -5.447 1.00 0.00 H +HETATM 651 X012 DPP F 1 7.629 2.271 -7.025 1.00 0.00 H +HETATM 652 X013 DPP F 1 6.842 1.638 -5.314 1.00 0.00 C +HETATM 653 X014 DPP F 1 5.864 1.341 -5.800 1.00 0.00 H +HETATM 654 X015 DPP F 1 6.630 1.968 -4.300 1.00 0.00 H +HETATM 655 X016 DPP F 1 7.801 0.469 -5.166 1.00 0.00 C +HETATM 656 X017 DPP F 1 7.911 -0.023 -6.146 1.00 0.00 H +HETATM 657 X018 DPP F 1 7.403 -0.306 -4.580 1.00 0.00 H +HETATM 658 X019 DPP F 1 9.121 0.809 -4.514 1.00 0.00 C +HETATM 659 X020 DPP F 1 8.947 1.601 -3.787 1.00 0.00 H +HETATM 660 X021 DPP F 1 9.743 1.148 -5.360 1.00 0.00 H +HETATM 661 X022 DPP F 1 9.837 -0.437 -3.904 1.00 0.00 C +HETATM 662 X023 DPP F 1 9.893 -1.233 -4.775 1.00 0.00 H +HETATM 663 X024 DPP F 1 9.248 -0.910 -3.109 1.00 0.00 H +HETATM 664 X025 DPP F 1 11.190 -0.105 -3.365 1.00 0.00 C +HETATM 665 X026 DPP F 1 11.809 0.042 -4.214 1.00 0.00 H +HETATM 666 X027 DPP F 1 11.505 -1.047 -2.847 1.00 0.00 H +HETATM 667 X028 DPP F 1 11.439 1.074 -2.428 1.00 0.00 C +HETATM 668 X029 DPP F 1 10.548 1.662 -2.282 1.00 0.00 H +HETATM 669 X030 DPP F 1 12.212 1.697 -2.959 1.00 0.00 H +HETATM 670 X031 DPP F 1 12.138 0.716 -1.101 1.00 0.00 C +HETATM 671 X032 DPP F 1 13.105 0.233 -1.315 1.00 0.00 H +HETATM 672 X033 DPP F 1 11.520 -0.037 -0.608 1.00 0.00 H +HETATM 673 X034 DPP F 1 12.467 1.813 -0.151 1.00 0.00 C +HETATM 674 X035 DPP F 1 13.322 2.404 -0.601 1.00 0.00 H +HETATM 675 X036 DPP F 1 12.756 1.320 0.723 1.00 0.00 H +HETATM 676 X037 DPP F 1 11.319 2.713 0.385 1.00 0.00 C +HETATM 677 X038 DPP F 1 10.515 2.103 0.789 1.00 0.00 H +HETATM 678 X039 DPP F 1 10.794 3.149 -0.442 1.00 0.00 H +HETATM 679 X040 DPP F 1 11.769 3.747 1.385 1.00 0.00 C +HETATM 680 X041 DPP F 1 12.567 4.355 0.890 1.00 0.00 H +HETATM 681 X042 DPP F 1 12.270 3.219 2.252 1.00 0.00 H +HETATM 682 X043 DPP F 1 10.708 4.633 1.985 1.00 0.00 C +HETATM 683 X044 DPP F 1 11.083 5.290 2.733 1.00 0.00 H +HETATM 684 X045 DPP F 1 10.387 5.287 1.201 1.00 0.00 H +HETATM 685 X046 DPP F 1 9.583 3.908 2.618 1.00 0.00 C +HETATM 686 X047 DPP F 1 9.721 2.937 3.326 1.00 0.00 O +HETATM 687 X048 DPP F 1 8.362 4.438 2.199 1.00 0.00 O +HETATM 688 X049 DPP F 1 7.172 3.810 2.703 1.00 0.00 C +HETATM 689 X050 DPP F 1 7.417 3.348 3.644 1.00 0.00 H +HETATM 690 X051 DPP F 1 6.765 3.051 2.007 1.00 0.00 H +HETATM 691 X052 DPP F 1 6.190 4.923 3.015 1.00 0.00 C +HETATM 692 X053 DPP F 1 6.658 5.812 3.392 1.00 0.00 H +HETATM 693 X054 DPP F 1 5.143 4.430 3.976 1.00 0.00 C +HETATM 694 X055 DPP F 1 4.474 3.861 3.334 1.00 0.00 H +HETATM 695 X056 DPP F 1 4.619 5.398 4.229 1.00 0.00 H +HETATM 696 X057 DPP F 1 5.536 3.655 5.073 1.00 0.00 O +HETATM 697 X058 DPP F 1 6.461 4.248 6.270 1.00 0.00 P +HETATM 698 X059 DPP F 1 6.536 3.048 7.277 1.00 0.00 O +HETATM 699 X060 DPP F 1 7.773 2.461 7.663 1.00 0.00 C +HETATM 700 X061 DPP F 1 7.709 2.027 8.681 1.00 0.00 H +HETATM 701 X062 DPP F 1 8.470 3.300 7.662 1.00 0.00 H +HETATM 702 X063 DPP F 1 8.095 1.398 6.632 1.00 0.00 C +HETATM 703 X064 DPP F 1 9.061 0.941 6.858 1.00 0.00 H +HETATM 704 X065 DPP F 1 7.317 0.628 6.754 1.00 0.00 H +HETATM 705 X066 DPP F 1 7.959 1.673 5.114 1.00 0.00 N +HETATM 706 X067 DPP F 1 8.661 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1 -10.346 0.975 -1.864 1.00 0.00 H +HETATM 19 X018 DOP A 1 -11.860 2.008 -0.657 1.00 0.00 C +HETATM 20 X019 DOP A 1 -12.736 1.818 -1.274 1.00 0.00 H +HETATM 21 X020 DOP A 1 -12.194 1.897 0.377 1.00 0.00 H +HETATM 22 X021 DOP A 1 -11.410 3.418 -0.828 1.00 0.00 C +HETATM 23 X022 DOP A 1 -11.495 4.155 0.036 1.00 0.00 H +HETATM 24 X023 DOP A 1 -10.983 3.985 -2.000 1.00 0.00 C +HETATM 25 X024 DOP A 1 -10.724 5.010 -1.894 1.00 0.00 H +HETATM 26 X025 DOP A 1 -10.655 3.398 -3.309 1.00 0.00 C +HETATM 27 X026 DOP A 1 -10.149 4.170 -3.915 1.00 0.00 H +HETATM 28 X027 DOP A 1 -9.867 2.661 -3.169 1.00 0.00 H +HETATM 29 X028 DOP A 1 -11.869 2.876 -4.015 1.00 0.00 C +HETATM 30 X029 DOP A 1 -12.434 2.244 -3.376 1.00 0.00 H +HETATM 31 X030 DOP A 1 -12.511 3.743 -4.297 1.00 0.00 H +HETATM 32 X031 DOP A 1 -11.590 2.074 -5.265 1.00 0.00 C +HETATM 33 X032 DOP A 1 -12.524 1.575 -5.497 1.00 0.00 H +HETATM 34 X033 DOP A 1 -11.252 2.823 -6.056 1.00 0.00 H +HETATM 35 X034 DOP A 1 -10.577 0.948 -5.188 1.00 0.00 C 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-5.804 1.690 -5.114 1.00 0.00 N +HETATM 72 X071 DOP A 1 -5.136 1.883 -5.875 1.00 0.00 H +HETATM 73 X072 DOP A 1 -5.489 2.178 -4.242 1.00 0.00 H +HETATM 74 X073 DOP A 1 -5.838 0.583 -4.961 1.00 0.00 H +HETATM 75 X074 DOP A 1 -6.367 6.599 -4.514 1.00 0.00 O +HETATM 76 X075 DOP A 1 -8.417 5.838 -3.164 1.00 0.00 O +HETATM 77 X076 DOP A 1 -7.578 3.049 0.306 1.00 0.00 O +HETATM 78 X077 DOP A 1 -8.557 3.543 1.097 1.00 0.00 C +HETATM 79 X078 DOP A 1 -9.053 4.673 1.027 1.00 0.00 O +HETATM 80 X079 DOP A 1 -9.083 2.439 2.065 1.00 0.00 C +HETATM 81 X080 DOP A 1 -8.452 1.574 2.059 1.00 0.00 H +HETATM 82 X081 DOP A 1 -9.964 2.033 1.609 1.00 0.00 H +HETATM 83 X082 DOP A 1 -9.370 2.830 3.527 1.00 0.00 C +HETATM 84 X083 DOP A 1 -10.064 3.635 3.669 1.00 0.00 H +HETATM 85 X084 DOP A 1 -8.386 3.103 3.862 1.00 0.00 H +HETATM 86 X085 DOP A 1 -10.102 1.724 4.305 1.00 0.00 C +HETATM 87 X086 DOP A 1 -10.209 2.191 5.301 1.00 0.00 H +HETATM 88 X087 DOP A 1 -11.034 1.500 3.822 1.00 0.00 H +HETATM 89 X088 DOP A 1 -9.462 0.424 4.582 1.00 0.00 C +HETATM 90 X089 DOP A 1 -9.858 0.146 5.603 1.00 0.00 H +HETATM 91 X090 DOP A 1 -8.439 0.529 4.603 1.00 0.00 H +HETATM 92 X091 DOP A 1 -10.040 -0.624 3.643 1.00 0.00 C +HETATM 93 X092 DOP A 1 -11.068 -0.882 4.019 1.00 0.00 H +HETATM 94 X093 DOP A 1 -10.116 -0.109 2.666 1.00 0.00 H +HETATM 95 X094 DOP A 1 -9.101 -1.717 3.389 1.00 0.00 C +HETATM 96 X095 DOP A 1 -8.130 -1.295 3.162 1.00 0.00 H +HETATM 97 X096 DOP A 1 -9.400 -2.328 2.516 1.00 0.00 H +HETATM 98 X097 DOP A 1 -8.863 -2.568 4.660 1.00 0.00 C +HETATM 99 X098 DOP A 1 -9.152 -2.123 5.619 1.00 0.00 H +HETATM 100 X099 DOP A 1 -9.518 -3.441 4.614 1.00 0.00 H +HETATM 101 X100 DOP A 1 -7.483 -2.974 4.848 1.00 0.00 C +HETATM 102 X101 DOP A 1 -7.180 -3.794 4.237 1.00 0.00 H +HETATM 103 X102 DOP A 1 -6.559 -2.357 5.579 1.00 0.00 C +HETATM 104 X103 DOP A 1 -5.552 -2.843 5.611 1.00 0.00 H +HETATM 105 X104 DOP A 1 -6.721 -1.159 6.483 1.00 0.00 C +HETATM 106 X105 DOP A 1 -6.695 -0.250 5.877 1.00 0.00 H +HETATM 107 X106 DOP A 1 -7.686 -1.134 6.918 1.00 0.00 H +HETATM 108 X107 DOP A 1 -5.660 -0.869 7.485 1.00 0.00 C +HETATM 109 X108 DOP A 1 -4.764 -0.544 6.975 1.00 0.00 H +HETATM 110 X109 DOP A 1 -6.021 -0.020 8.079 1.00 0.00 H +HETATM 111 X110 DOP A 1 -5.210 -1.949 8.454 1.00 0.00 C +HETATM 112 X111 DOP A 1 -6.086 -2.207 9.033 1.00 0.00 H +HETATM 113 X112 DOP A 1 -4.937 -2.901 8.052 1.00 0.00 H +HETATM 114 X113 DOP A 1 -4.047 -1.556 9.407 1.00 0.00 C +HETATM 115 X114 DOP A 1 -4.234 -0.498 9.614 1.00 0.00 H +HETATM 116 X115 DOP A 1 -4.124 -2.088 10.350 1.00 0.00 H +HETATM 117 X116 DOP A 1 -2.688 -1.769 8.844 1.00 0.00 C +HETATM 118 X117 DOP A 1 -2.012 -1.659 9.673 1.00 0.00 H +HETATM 119 X118 DOP A 1 -2.533 -2.777 8.388 1.00 0.00 H +HETATM 120 X119 DOP A 1 -2.266 -0.835 7.731 1.00 0.00 C +HETATM 121 X120 DOP A 1 -1.280 -1.094 7.500 1.00 0.00 H +HETATM 122 X121 DOP A 1 -2.867 -1.089 6.872 1.00 0.00 H +HETATM 123 X122 DOP A 1 -2.138 0.622 8.259 1.00 0.00 C +HETATM 124 X123 DOP A 1 -2.347 0.732 9.341 1.00 0.00 H +HETATM 125 X124 DOP A 1 -1.201 1.038 7.968 1.00 0.00 H +HETATM 126 X125 DOP A 1 -3.137 1.622 7.586 1.00 0.00 C +HETATM 127 X126 DOP A 1 -4.251 1.546 7.799 1.00 0.00 H +HETATM 128 X127 DOP A 1 -3.037 1.529 6.475 1.00 0.00 H +HETATM 129 X128 DOP A 1 -2.934 2.692 7.929 1.00 0.00 H +TER 130 DOP A 1 +HETATM 131 X000 DOP B 1 -7.134 -6.202 -1.548 1.00 0.00 C +HETATM 132 X001 DOP B 1 -7.222 -7.295 -1.625 1.00 0.00 H +HETATM 133 X002 DOP B 1 -6.082 -5.907 -1.492 1.00 0.00 H +HETATM 134 X003 DOP B 1 -7.688 -5.980 -0.195 1.00 0.00 C +HETATM 135 X004 DOP B 1 -8.702 -6.393 -0.250 1.00 0.00 H +HETATM 136 X005 DOP B 1 -7.038 -6.535 0.511 1.00 0.00 H +HETATM 137 X006 DOP B 1 -7.695 -4.487 0.300 1.00 0.00 C +HETATM 138 X007 DOP B 1 -8.505 -4.007 -0.242 1.00 0.00 H +HETATM 139 X008 DOP B 1 -8.145 -4.522 1.278 1.00 0.00 H +HETATM 140 X009 DOP B 1 -6.346 -3.694 0.291 1.00 0.00 C +HETATM 141 X010 DOP B 1 -5.717 -4.386 0.849 1.00 0.00 H +HETATM 142 X011 DOP B 1 -5.933 -3.442 -0.721 1.00 0.00 H +HETATM 143 X012 DOP B 1 -6.513 -2.482 1.145 1.00 0.00 C +HETATM 144 X013 DOP B 1 -7.420 -1.997 0.818 1.00 0.00 H +HETATM 145 X014 DOP B 1 -6.771 -2.735 2.152 1.00 0.00 H +HETATM 146 X015 DOP B 1 -5.363 -1.404 1.144 1.00 0.00 C +HETATM 147 X016 DOP B 1 -4.403 -1.862 1.552 1.00 0.00 H +HETATM 148 X017 DOP B 1 -5.214 -1.010 0.132 1.00 0.00 H +HETATM 149 X018 DOP B 1 -5.748 -0.272 2.162 1.00 0.00 C +HETATM 150 X019 DOP B 1 -6.816 0.016 2.021 1.00 0.00 H +HETATM 151 X020 DOP B 1 -5.787 -0.552 3.227 1.00 0.00 H +HETATM 152 X021 DOP B 1 -4.746 0.814 1.924 1.00 0.00 C +HETATM 153 X022 DOP B 1 -4.114 0.720 1.001 1.00 0.00 H +HETATM 154 X023 DOP B 1 -4.488 1.884 2.660 1.00 0.00 C +HETATM 155 X024 DOP B 1 -3.623 2.473 2.403 1.00 0.00 H +HETATM 156 X025 DOP B 1 -5.410 2.303 3.806 1.00 0.00 C +HETATM 157 X026 DOP B 1 -6.320 1.690 3.702 1.00 0.00 H +HETATM 158 X027 DOP B 1 -4.951 2.076 4.755 1.00 0.00 H +HETATM 159 X028 DOP B 1 -5.811 3.797 3.586 1.00 0.00 C +HETATM 160 X029 DOP B 1 -6.194 3.993 2.591 1.00 0.00 H +HETATM 161 X030 DOP B 1 -6.634 4.029 4.228 1.00 0.00 H +HETATM 162 X031 DOP B 1 -4.630 4.783 3.932 1.00 0.00 C +HETATM 163 X032 DOP B 1 -3.653 4.247 3.794 1.00 0.00 H +HETATM 164 X033 DOP B 1 -4.733 5.607 3.189 1.00 0.00 H +HETATM 165 X034 DOP B 1 -4.673 5.393 5.286 1.00 0.00 C +HETATM 166 X035 DOP B 1 -3.949 6.192 5.379 1.00 0.00 H +HETATM 167 X036 DOP B 1 -5.662 5.904 5.441 1.00 0.00 H +HETATM 168 X037 DOP B 1 -4.447 4.375 6.409 1.00 0.00 C +HETATM 169 X038 DOP B 1 -5.374 3.801 6.438 1.00 0.00 H +HETATM 170 X039 DOP B 1 -3.634 3.743 6.057 1.00 0.00 H +HETATM 171 X040 DOP B 1 -4.179 4.996 7.823 1.00 0.00 C +HETATM 172 X041 DOP B 1 -4.919 5.686 8.108 1.00 0.00 H +HETATM 173 X042 DOP B 1 -4.378 4.108 8.465 1.00 0.00 H +HETATM 174 X043 DOP B 1 -2.734 5.327 8.166 1.00 0.00 C +HETATM 175 X044 DOP B 1 -2.480 5.328 9.189 1.00 0.00 H +HETATM 176 X045 DOP B 1 -2.007 4.551 7.787 1.00 0.00 H +HETATM 177 X046 DOP B 1 -2.255 6.564 7.549 1.00 0.00 C +HETATM 178 X047 DOP B 1 -3.007 7.348 7.675 1.00 0.00 H +HETATM 179 X048 DOP B 1 -2.134 6.503 6.466 1.00 0.00 H +HETATM 180 X049 DOP B 1 -1.242 6.798 7.870 1.00 0.00 H +HETATM 181 X050 DOP B 1 -7.859 -5.545 -2.725 1.00 0.00 C +HETATM 182 X051 DOP B 1 -9.048 -5.675 -2.869 1.00 0.00 O +HETATM 183 X052 DOP B 1 -7.182 -4.627 -3.517 1.00 0.00 O +HETATM 184 X053 DOP B 1 -5.795 -4.429 -3.609 1.00 0.00 C +HETATM 185 X054 DOP B 1 -5.264 -5.270 -4.063 1.00 0.00 H +HETATM 186 X055 DOP B 1 -5.342 -4.389 -2.607 1.00 0.00 H +HETATM 187 X056 DOP B 1 -5.408 -3.147 -4.352 1.00 0.00 C +HETATM 188 X057 DOP B 1 -6.268 -2.475 -4.434 1.00 0.00 H +HETATM 189 X058 DOP B 1 -4.961 -3.415 -5.838 1.00 0.00 C +HETATM 190 X059 DOP B 1 -5.806 -3.876 -6.404 1.00 0.00 H +HETATM 191 X060 DOP B 1 -4.190 -4.192 -5.755 1.00 0.00 H +HETATM 192 X061 DOP B 1 -4.443 -2.270 -6.520 1.00 0.00 O +HETATM 193 X062 DOP B 1 -5.407 -1.147 -7.050 1.00 0.00 P +HETATM 194 X063 DOP B 1 -5.712 -1.666 -8.591 1.00 0.00 O +HETATM 195 X064 DOP B 1 -6.546 -0.945 -9.517 1.00 0.00 C +HETATM 196 X065 DOP B 1 -7.576 -0.945 -9.082 1.00 0.00 H +HETATM 197 X066 DOP B 1 -6.678 -1.412 -10.492 1.00 0.00 H +HETATM 198 X067 DOP B 1 -6.101 0.558 -9.775 1.00 0.00 C +HETATM 199 X068 DOP B 1 -6.431 0.891 -10.777 1.00 0.00 H +HETATM 200 X069 DOP B 1 -4.656 0.657 -9.772 1.00 0.00 O +HETATM 201 X070 DOP B 1 -4.374 0.184 -8.938 1.00 0.00 H +HETATM 202 X071 DOP B 1 -6.663 1.586 -8.729 1.00 0.00 C +HETATM 203 X072 DOP B 1 -7.589 2.098 -9.088 1.00 0.00 H +HETATM 204 X073 DOP B 1 -6.966 1.014 -7.840 1.00 0.00 H +HETATM 205 X074 DOP B 1 -4.714 0.124 -7.143 1.00 0.00 O +HETATM 206 X075 DOP B 1 -6.683 -1.115 -6.310 1.00 0.00 O +HETATM 207 X076 DOP B 1 -4.368 -2.585 -3.656 1.00 0.00 O +HETATM 208 X077 DOP B 1 -4.183 -1.295 -3.718 1.00 0.00 C +HETATM 209 X078 DOP B 1 -5.092 -0.506 -3.955 1.00 0.00 O +HETATM 210 X079 DOP B 1 -5.733 2.586 -8.449 1.00 0.00 O +HETATM 211 X080 DOP B 1 -4.830 2.148 -8.469 1.00 0.00 H +HETATM 212 X081 DOP B 1 -2.759 -0.969 -3.532 1.00 0.00 C +HETATM 213 X082 DOP B 1 -2.236 -1.874 -3.218 1.00 0.00 H +HETATM 214 X083 DOP B 1 -2.644 -0.260 -2.755 1.00 0.00 H +HETATM 215 X084 DOP B 1 -2.187 -0.276 -4.811 1.00 0.00 C +HETATM 216 X085 DOP B 1 -2.749 0.669 -5.061 1.00 0.00 H +HETATM 217 X086 DOP B 1 -2.354 -0.939 -5.679 1.00 0.00 H +HETATM 218 X087 DOP B 1 -0.733 0.072 -4.747 1.00 0.00 C +HETATM 219 X088 DOP B 1 -0.434 0.549 -3.827 1.00 0.00 H +HETATM 220 X089 DOP B 1 -0.188 -0.856 -4.829 1.00 0.00 H +HETATM 221 X090 DOP B 1 -0.309 0.787 -6.001 1.00 0.00 C +HETATM 222 X091 DOP B 1 0.735 1.000 -5.872 1.00 0.00 H +HETATM 223 X092 DOP B 1 -0.858 1.741 -5.949 1.00 0.00 H +HETATM 224 X093 DOP B 1 -0.456 0.062 -7.311 1.00 0.00 C +HETATM 225 X094 DOP B 1 0.423 -0.004 -7.891 1.00 0.00 H +HETATM 226 X095 DOP B 1 -0.716 -0.956 -7.030 1.00 0.00 H +HETATM 227 X096 DOP B 1 -1.560 0.720 -8.204 1.00 0.00 C +HETATM 228 X097 DOP B 1 -1.725 0.015 -9.015 1.00 0.00 H +HETATM 229 X098 DOP B 1 -2.409 0.673 -7.573 1.00 0.00 H +HETATM 230 X099 DOP B 1 -1.187 2.124 -8.685 1.00 0.00 C +HETATM 231 X100 DOP B 1 -0.511 2.631 -7.959 1.00 0.00 H +HETATM 232 X101 DOP B 1 -0.535 1.961 -9.530 1.00 0.00 H +HETATM 233 X102 DOP B 1 -2.450 2.842 -8.980 1.00 0.00 C +HETATM 234 X103 DOP B 1 -2.854 2.631 -10.026 1.00 0.00 H +HETATM 235 X104 DOP B 1 -3.065 3.776 -8.260 1.00 0.00 C +HETATM 236 X105 DOP B 1 -3.941 4.271 -8.730 1.00 0.00 H +HETATM 237 X106 DOP B 1 -2.528 4.234 -6.945 1.00 0.00 C +HETATM 238 X107 DOP B 1 -1.489 4.255 -6.847 1.00 0.00 H +HETATM 239 X108 DOP B 1 -2.692 5.304 -6.775 1.00 0.00 H +HETATM 240 X109 DOP B 1 -3.291 3.370 -5.914 1.00 0.00 C +HETATM 241 X110 DOP B 1 -4.332 3.602 -5.938 1.00 0.00 H +HETATM 242 X111 DOP B 1 -3.134 2.340 -6.154 1.00 0.00 H +HETATM 243 X112 DOP B 1 -2.727 3.402 -4.442 1.00 0.00 C +HETATM 244 X113 DOP B 1 -3.324 2.647 -3.927 1.00 0.00 H +HETATM 245 X114 DOP B 1 -1.731 3.148 -4.280 1.00 0.00 H +HETATM 246 X115 DOP B 1 -3.195 4.725 -3.781 1.00 0.00 C +HETATM 247 X116 DOP B 1 -4.105 5.126 -4.264 1.00 0.00 H +HETATM 248 X117 DOP B 1 -3.540 4.488 -2.779 1.00 0.00 H +HETATM 249 X118 DOP B 1 -2.108 5.691 -3.564 1.00 0.00 C +HETATM 250 X119 DOP B 1 -1.469 5.289 -2.758 1.00 0.00 H +HETATM 251 X120 DOP B 1 -1.425 5.827 -4.369 1.00 0.00 H +HETATM 252 X121 DOP B 1 -2.506 7.092 -2.961 1.00 0.00 C +HETATM 253 X122 DOP B 1 -3.309 6.745 -2.271 1.00 0.00 H +HETATM 254 X123 DOP B 1 -1.669 7.541 -2.395 1.00 0.00 H +HETATM 255 X124 DOP B 1 -3.117 8.118 -3.928 1.00 0.00 C +HETATM 256 X125 DOP B 1 -3.946 7.554 -4.307 1.00 0.00 H +HETATM 257 X126 DOP B 1 -3.536 8.898 -3.303 1.00 0.00 H +HETATM 258 X127 DOP B 1 -2.260 8.587 -4.971 1.00 0.00 C +HETATM 259 X128 DOP B 1 -2.176 7.758 -5.648 1.00 0.00 H +HETATM 260 X129 DOP B 1 -1.195 8.789 -4.586 1.00 0.00 H +HETATM 261 X130 DOP B 1 -2.524 9.527 -5.364 1.00 0.00 H +TER 262 DOP B 1 +HETATM 263 X000 DOP C 1 -2.829 -6.214 3.672 1.00 0.00 C +HETATM 264 X001 DOP C 1 -2.130 -5.465 3.278 1.00 0.00 H +HETATM 265 X002 DOP C 1 -2.340 -7.079 4.187 1.00 0.00 H +HETATM 266 X003 DOP C 1 -3.890 -5.550 4.551 1.00 0.00 C +HETATM 267 X004 DOP C 1 -4.631 -4.998 3.966 1.00 0.00 H +HETATM 268 X005 DOP C 1 -4.458 -6.328 4.984 1.00 0.00 H +HETATM 269 X006 DOP C 1 -3.303 -4.641 5.580 1.00 0.00 C +HETATM 270 X007 DOP C 1 -4.090 -4.260 6.253 1.00 0.00 H +HETATM 271 X008 DOP C 1 -2.752 -5.319 6.176 1.00 0.00 H +HETATM 272 X009 DOP C 1 -2.453 -3.559 5.036 1.00 0.00 C +HETATM 273 X010 DOP C 1 -1.874 -3.158 5.890 1.00 0.00 H +HETATM 274 X011 DOP C 1 -1.597 -3.804 4.431 1.00 0.00 H +HETATM 275 X012 DOP C 1 -3.241 -2.369 4.350 1.00 0.00 C +HETATM 276 X013 DOP C 1 -3.944 -2.851 3.700 1.00 0.00 H +HETATM 277 X014 DOP C 1 -3.930 -1.766 5.058 1.00 0.00 H +HETATM 278 X015 DOP C 1 -2.415 -1.416 3.489 1.00 0.00 C +HETATM 279 X016 DOP C 1 -1.760 -1.956 2.792 1.00 0.00 H +HETATM 280 X017 DOP C 1 -3.190 -0.936 2.899 1.00 0.00 H +HETATM 281 X018 DOP C 1 -1.687 -0.284 4.158 1.00 0.00 C +HETATM 282 X019 DOP C 1 -2.234 0.224 4.982 1.00 0.00 H +HETATM 283 X020 DOP C 1 -0.944 -0.690 4.817 1.00 0.00 H +HETATM 284 X021 DOP C 1 -1.229 0.680 3.120 1.00 0.00 C +HETATM 285 X022 DOP C 1 -0.940 0.207 2.161 1.00 0.00 H +HETATM 286 X023 DOP C 1 -1.225 1.982 3.169 1.00 0.00 C +HETATM 287 X024 DOP C 1 -0.899 2.580 2.360 1.00 0.00 H +HETATM 288 X025 DOP C 1 -1.500 2.749 4.433 1.00 0.00 C +HETATM 289 X026 DOP C 1 -2.598 2.662 4.481 1.00 0.00 H +HETATM 290 X027 DOP C 1 -1.101 2.243 5.372 1.00 0.00 H +HETATM 291 X028 DOP C 1 -1.193 4.222 4.542 1.00 0.00 C +HETATM 292 X029 DOP C 1 -1.640 4.523 3.583 1.00 0.00 H +HETATM 293 X030 DOP C 1 -1.792 4.667 5.340 1.00 0.00 H +HETATM 294 X031 DOP C 1 0.235 4.611 4.576 1.00 0.00 C +HETATM 295 X032 DOP C 1 0.821 4.274 5.429 1.00 0.00 H +HETATM 296 X033 DOP C 1 0.749 4.173 3.761 1.00 0.00 H +HETATM 297 X034 DOP C 1 0.581 6.135 4.515 1.00 0.00 C +HETATM 298 X035 DOP C 1 0.252 6.483 3.520 1.00 0.00 H +HETATM 299 X036 DOP C 1 -0.028 6.671 5.235 1.00 0.00 H +HETATM 300 X037 DOP C 1 2.049 6.252 4.724 1.00 0.00 C +HETATM 301 X038 DOP C 1 2.367 5.824 5.640 1.00 0.00 H +HETATM 302 X039 DOP C 1 2.503 5.699 3.972 1.00 0.00 H +HETATM 303 X040 DOP C 1 2.560 7.709 4.621 1.00 0.00 C +HETATM 304 X041 DOP C 1 1.987 8.228 5.398 1.00 0.00 H +HETATM 305 X042 DOP C 1 3.542 7.771 5.147 1.00 0.00 H +HETATM 306 X043 DOP C 1 2.460 8.377 3.269 1.00 0.00 C +HETATM 307 X044 DOP C 1 1.545 8.106 2.827 1.00 0.00 H +HETATM 308 X045 DOP C 1 2.489 9.469 3.479 1.00 0.00 H +HETATM 309 X046 DOP C 1 3.490 7.963 2.230 1.00 0.00 C +HETATM 310 X047 DOP C 1 3.255 6.988 1.830 1.00 0.00 H +HETATM 311 X048 DOP C 1 4.493 8.003 2.598 1.00 0.00 H +HETATM 312 X049 DOP C 1 3.417 8.777 1.488 1.00 0.00 H +HETATM 313 X050 DOP C 1 -3.479 -6.962 2.494 1.00 0.00 C +HETATM 314 X051 DOP C 1 -3.747 -8.145 2.495 1.00 0.00 O +HETATM 315 X052 DOP C 1 -3.636 -6.274 1.356 1.00 0.00 O +HETATM 316 X053 DOP C 1 -3.259 -4.888 1.157 1.00 0.00 C +HETATM 317 X054 DOP C 1 -2.225 -4.731 1.310 1.00 0.00 H +HETATM 318 X055 DOP C 1 -3.789 -4.188 1.838 1.00 0.00 H +HETATM 319 X056 DOP C 1 -3.390 -4.397 -0.320 1.00 0.00 C +HETATM 320 X057 DOP C 1 -4.387 -4.658 -0.706 1.00 0.00 H +HETATM 321 X058 DOP C 1 -2.352 -4.993 -1.258 1.00 0.00 C +HETATM 322 X059 DOP C 1 -2.019 -5.999 -0.913 1.00 0.00 H +HETATM 323 X060 DOP C 1 -1.496 -4.315 -1.345 1.00 0.00 H +HETATM 324 X061 DOP C 1 -3.012 -4.917 -2.556 1.00 0.00 O +HETATM 325 X062 DOP C 1 -2.226 -5.396 -3.841 1.00 0.00 P +HETATM 326 X063 DOP C 1 -1.958 -4.060 -4.668 1.00 0.00 O +HETATM 327 X064 DOP C 1 -0.900 -3.956 -5.636 1.00 0.00 C +HETATM 328 X065 DOP C 1 0.023 -4.085 -5.031 1.00 0.00 H +HETATM 329 X066 DOP C 1 -0.748 -2.939 -6.073 1.00 0.00 H +HETATM 330 X067 DOP C 1 -0.977 -4.901 -6.863 1.00 0.00 C +HETATM 331 X068 DOP C 1 -1.759 -4.706 -7.542 1.00 0.00 H +HETATM 332 X069 DOP C 1 -1.121 -6.331 -6.427 1.00 0.00 N +HETATM 333 X070 DOP C 1 -0.471 -6.475 -5.577 1.00 0.00 H +HETATM 334 X071 DOP C 1 -2.076 -6.589 -6.077 1.00 0.00 H +HETATM 335 X072 DOP C 1 -0.719 -6.944 -7.260 1.00 0.00 H +HETATM 336 X073 DOP C 1 0.274 -4.717 -7.677 1.00 0.00 C +HETATM 337 X074 DOP C 1 -3.134 -6.270 -4.630 1.00 0.00 O +HETATM 338 X075 DOP C 1 -0.913 -5.923 -3.427 1.00 0.00 O +HETATM 339 X076 DOP C 1 -3.269 -2.911 -0.354 1.00 0.00 O +HETATM 340 X077 DOP C 1 -2.239 -2.259 0.111 1.00 0.00 C +HETATM 341 X078 DOP C 1 -1.306 -2.839 0.612 1.00 0.00 O +HETATM 342 X079 DOP C 1 0.696 -3.562 -7.968 1.00 0.00 O +HETATM 343 X080 DOP C 1 0.774 -5.776 -8.051 1.00 0.00 O +HETATM 344 X081 DOP C 1 -2.224 -0.721 -0.079 1.00 0.00 C +HETATM 345 X082 DOP C 1 -2.443 -0.333 0.882 1.00 0.00 H +HETATM 346 X083 DOP C 1 -3.006 -0.395 -0.735 1.00 0.00 H +HETATM 347 X084 DOP C 1 -0.901 -0.225 -0.653 1.00 0.00 C +HETATM 348 X085 DOP C 1 -0.706 -0.534 -1.705 1.00 0.00 H +HETATM 349 X086 DOP C 1 -0.069 -0.707 -0.168 1.00 0.00 H +HETATM 350 X087 DOP C 1 -0.711 1.311 -0.653 1.00 0.00 C +HETATM 351 X088 DOP C 1 -0.415 1.524 0.333 1.00 0.00 H +HETATM 352 X089 DOP C 1 0.217 1.367 -1.183 1.00 0.00 H +HETATM 353 X090 DOP C 1 -1.743 2.250 -1.252 1.00 0.00 C +HETATM 354 X091 DOP C 1 -2.459 1.722 -1.948 1.00 0.00 H +HETATM 355 X092 DOP C 1 -1.254 2.901 -1.933 1.00 0.00 H +HETATM 356 X093 DOP C 1 -2.663 2.974 -0.204 1.00 0.00 C +HETATM 357 X094 DOP C 1 -3.504 3.442 -0.802 1.00 0.00 H +HETATM 358 X095 DOP C 1 -3.037 2.151 0.431 1.00 0.00 H +HETATM 359 X096 DOP C 1 -1.979 4.046 0.660 1.00 0.00 C +HETATM 360 X097 DOP C 1 -2.509 4.098 1.553 1.00 0.00 H +HETATM 361 X098 DOP C 1 -1.008 3.806 1.003 1.00 0.00 H +HETATM 362 X099 DOP C 1 -2.091 5.460 0.127 1.00 0.00 C +HETATM 363 X100 DOP C 1 -1.374 6.110 0.596 1.00 0.00 H +HETATM 364 X101 DOP C 1 -1.750 5.480 -0.875 1.00 0.00 H +HETATM 365 X102 DOP C 1 -3.457 6.107 0.169 1.00 0.00 C +HETATM 366 X103 DOP C 1 -4.148 5.775 -0.634 1.00 0.00 H +HETATM 367 X104 DOP C 1 -3.854 7.061 0.969 1.00 0.00 C +HETATM 368 X105 DOP C 1 -4.851 7.372 0.836 1.00 0.00 H +HETATM 369 X106 DOP C 1 -3.205 7.860 2.003 1.00 0.00 C +HETATM 370 X107 DOP C 1 -3.764 7.908 2.914 1.00 0.00 H +HETATM 371 X108 DOP C 1 -2.365 7.318 2.470 1.00 0.00 H +HETATM 372 X109 DOP C 1 -2.717 9.279 1.575 1.00 0.00 C +HETATM 373 X110 DOP C 1 -3.523 9.883 1.144 1.00 0.00 H +HETATM 374 X111 DOP C 1 -2.431 9.811 2.461 1.00 0.00 H +HETATM 375 X112 DOP C 1 -1.584 9.481 0.495 1.00 0.00 C +HETATM 376 X113 DOP C 1 -1.922 9.107 -0.434 1.00 0.00 H +HETATM 377 X114 DOP C 1 -1.525 10.553 0.262 1.00 0.00 H +HETATM 378 X115 DOP C 1 -0.259 8.707 0.761 1.00 0.00 C +HETATM 379 X116 DOP C 1 0.422 9.282 1.320 1.00 0.00 H +HETATM 380 X117 DOP C 1 -0.516 7.851 1.384 1.00 0.00 H +HETATM 381 X118 DOP C 1 0.455 8.183 -0.419 1.00 0.00 C +HETATM 382 X119 DOP C 1 1.289 7.674 0.024 1.00 0.00 H +HETATM 383 X120 DOP C 1 -0.197 7.412 -0.784 1.00 0.00 H +HETATM 384 X121 DOP C 1 0.796 9.116 -1.533 1.00 0.00 C +HETATM 385 X122 DOP C 1 -0.127 9.669 -1.799 1.00 0.00 H +HETATM 386 X123 DOP C 1 1.500 9.894 -1.129 1.00 0.00 H +HETATM 387 X124 DOP C 1 1.423 8.351 -2.686 1.00 0.00 C +HETATM 388 X125 DOP C 1 0.752 7.581 -2.913 1.00 0.00 H +HETATM 389 X126 DOP C 1 1.456 8.867 -3.650 1.00 0.00 H +HETATM 390 X127 DOP C 1 2.850 7.959 -2.551 1.00 0.00 C +HETATM 391 X128 DOP C 1 2.811 7.282 -1.680 1.00 0.00 H +HETATM 392 X129 DOP C 1 3.477 8.800 -2.368 1.00 0.00 H +HETATM 393 X130 DOP C 1 3.394 7.471 -3.449 1.00 0.00 H +TER 394 DOP C 1 +HETATM 395 X000 DPP D 1 4.293 1.756 -8.290 1.00 0.00 C +HETATM 396 X001 DPP D 1 4.205 0.763 -8.762 1.00 0.00 H +HETATM 397 X002 DPP D 1 4.255 1.656 -7.205 1.00 0.00 H +HETATM 398 X003 DPP D 1 5.265 2.107 -8.667 1.00 0.00 H +HETATM 399 X004 DPP D 1 3.142 2.657 -8.658 1.00 0.00 C +HETATM 400 X005 DPP D 1 2.197 2.272 -8.425 1.00 0.00 H +HETATM 401 X006 DPP D 1 3.103 2.714 -9.753 1.00 0.00 H +HETATM 402 X007 DPP D 1 3.257 4.034 -8.130 1.00 0.00 C +HETATM 403 X008 DPP D 1 4.056 4.464 -8.671 1.00 0.00 H +HETATM 404 X009 DPP D 1 3.608 3.892 -7.037 1.00 0.00 H +HETATM 405 X010 DPP D 1 1.904 4.818 -8.077 1.00 0.00 C +HETATM 406 X011 DPP D 1 1.112 4.165 -8.409 1.00 0.00 H +HETATM 407 X012 DPP D 1 1.872 5.605 -8.795 1.00 0.00 H +HETATM 408 X013 DPP D 1 1.419 5.321 -6.676 1.00 0.00 C +HETATM 409 X014 DPP D 1 0.418 5.798 -6.796 1.00 0.00 H +HETATM 410 X015 DPP D 1 2.036 6.209 -6.334 1.00 0.00 H +HETATM 411 X016 DPP D 1 1.292 4.229 -5.683 1.00 0.00 C +HETATM 412 X017 DPP D 1 1.486 3.264 -6.083 1.00 0.00 H +HETATM 413 X018 DPP D 1 0.283 4.163 -5.513 1.00 0.00 H +HETATM 414 X019 DPP D 1 1.954 4.471 -4.327 1.00 0.00 C +HETATM 415 X020 DPP D 1 2.168 5.526 -4.216 1.00 0.00 H +HETATM 416 X021 DPP D 1 2.973 4.120 -4.369 1.00 0.00 H +HETATM 417 X022 DPP D 1 1.249 3.873 -3.186 1.00 0.00 C +HETATM 418 X023 DPP D 1 1.017 2.851 -3.388 1.00 0.00 H +HETATM 419 X024 DPP D 1 0.253 4.327 -3.135 1.00 0.00 H +HETATM 420 X025 DPP D 1 1.926 4.054 -1.868 1.00 0.00 C +HETATM 421 X026 DPP D 1 2.736 4.802 -2.060 1.00 0.00 H +HETATM 422 X027 DPP D 1 2.291 3.152 -1.384 1.00 0.00 H +HETATM 423 X028 DPP D 1 1.075 4.722 -0.731 1.00 0.00 C +HETATM 424 X029 DPP D 1 0.281 4.106 -0.404 1.00 0.00 H +HETATM 425 X030 DPP D 1 0.760 5.655 -1.227 1.00 0.00 H +HETATM 426 X031 DPP D 1 2.014 5.054 0.402 1.00 0.00 C +HETATM 427 X032 DPP D 1 1.484 5.490 1.221 1.00 0.00 H +HETATM 428 X033 DPP D 1 2.445 5.934 -0.071 1.00 0.00 H +HETATM 429 X034 DPP D 1 2.920 3.984 0.866 1.00 0.00 C +HETATM 430 X035 DPP D 1 3.513 4.272 1.734 1.00 0.00 H +HETATM 431 X036 DPP D 1 3.690 3.793 0.164 1.00 0.00 H +HETATM 432 X037 DPP D 1 2.096 2.763 1.338 1.00 0.00 C +HETATM 433 X038 DPP D 1 1.647 2.381 0.400 1.00 0.00 H +HETATM 434 X039 DPP D 1 1.282 3.067 2.001 1.00 0.00 H +HETATM 435 X040 DPP D 1 2.991 1.688 1.925 1.00 0.00 C +HETATM 436 X041 DPP D 1 3.489 2.174 2.675 1.00 0.00 H +HETATM 437 X042 DPP D 1 3.695 1.533 1.160 1.00 0.00 H +HETATM 438 X043 DPP D 1 2.230 0.464 2.453 1.00 0.00 C +HETATM 439 X044 DPP D 1 1.358 0.356 1.858 1.00 0.00 H +HETATM 440 X045 DPP D 1 2.818 -0.435 2.352 1.00 0.00 H +HETATM 441 X046 DPP D 1 1.726 0.727 3.813 1.00 0.00 C +HETATM 442 X047 DPP D 1 1.329 1.783 4.238 1.00 0.00 O +HETATM 443 X048 DPP D 1 1.687 -0.344 4.683 1.00 0.00 O +HETATM 444 X049 DPP D 1 1.647 -1.720 4.303 1.00 0.00 C +HETATM 445 X050 DPP D 1 2.526 -1.844 3.631 1.00 0.00 H +HETATM 446 X051 DPP D 1 0.633 -1.882 3.824 1.00 0.00 H +HETATM 447 X052 DPP D 1 1.744 -2.631 5.519 1.00 0.00 C +HETATM 448 X053 DPP D 1 2.833 -2.605 5.835 1.00 0.00 H +HETATM 449 X054 DPP D 1 0.989 -2.071 6.771 1.00 0.00 C +HETATM 450 X055 DPP D 1 0.446 -1.150 6.553 1.00 0.00 H +HETATM 451 X056 DPP D 1 0.313 -2.886 7.115 1.00 0.00 H +HETATM 452 X057 DPP D 1 1.946 -1.757 7.766 1.00 0.00 O +HETATM 453 X058 DPP D 1 1.526 -1.496 9.208 1.00 0.00 P +HETATM 454 X059 DPP D 1 0.941 -2.819 9.679 1.00 0.00 O +HETATM 455 X060 DPP D 1 1.905 -2.976 9.908 1.00 0.00 H +HETATM 456 X061 DPP D 1 2.780 -1.609 9.981 1.00 0.00 O +HETATM 457 X062 DPP D 1 0.593 -0.376 9.293 1.00 0.00 O +HETATM 458 X063 DPP D 1 1.278 -3.974 5.274 1.00 0.00 O +HETATM 459 X064 DPP D 1 1.985 -4.839 4.550 1.00 0.00 C +HETATM 460 X065 DPP D 1 3.163 -4.749 4.450 1.00 0.00 O +HETATM 461 X066 DPP D 1 0.679 -5.868 7.586 1.00 0.00 C +HETATM 462 X067 DPP D 1 -0.199 -5.409 7.139 1.00 0.00 H +HETATM 463 X068 DPP D 1 1.480 -5.134 7.610 1.00 0.00 H +HETATM 464 X069 DPP D 1 0.338 -6.187 8.643 1.00 0.00 H +HETATM 465 X070 DPP D 1 0.950 -7.191 6.816 1.00 0.00 C +HETATM 466 X071 DPP D 1 1.748 -7.625 7.318 1.00 0.00 H +HETATM 467 X072 DPP D 1 1.371 -6.974 5.877 1.00 0.00 H +HETATM 468 X073 DPP D 1 -0.286 -8.065 6.756 1.00 0.00 C +HETATM 469 X074 DPP D 1 -0.931 -7.366 6.356 1.00 0.00 H +HETATM 470 X075 DPP D 1 -0.744 -8.239 7.686 1.00 0.00 H +HETATM 471 X076 DPP D 1 -0.146 -9.407 5.894 1.00 0.00 C +HETATM 472 X077 DPP D 1 -1.141 -9.840 5.921 1.00 0.00 H +HETATM 473 X078 DPP D 1 0.516 -10.092 6.463 1.00 0.00 H +HETATM 474 X079 DPP D 1 0.508 -9.251 4.499 1.00 0.00 C +HETATM 475 X080 DPP D 1 1.525 -9.018 4.730 1.00 0.00 H +HETATM 476 X081 DPP D 1 0.105 -8.357 4.009 1.00 0.00 H +HETATM 477 X082 DPP D 1 0.568 -10.590 3.698 1.00 0.00 C +HETATM 478 X083 DPP D 1 -0.362 -11.145 3.646 1.00 0.00 H +HETATM 479 X084 DPP D 1 1.198 -11.106 4.402 1.00 0.00 H +HETATM 480 X085 DPP D 1 1.184 -10.504 2.293 1.00 0.00 C +HETATM 481 X086 DPP D 1 1.919 -11.301 2.196 1.00 0.00 H +HETATM 482 X087 DPP D 1 1.722 -9.591 2.041 1.00 0.00 H +HETATM 483 X088 DPP D 1 0.144 -10.539 1.197 1.00 0.00 C +HETATM 484 X089 DPP D 1 -0.444 -11.469 1.364 1.00 0.00 H +HETATM 485 X090 DPP D 1 0.668 -10.659 0.256 1.00 0.00 H +HETATM 486 X091 DPP D 1 -0.787 -9.278 1.148 1.00 0.00 C +HETATM 487 X092 DPP D 1 -0.521 -8.652 1.973 1.00 0.00 H +HETATM 488 X093 DPP D 1 -1.848 -9.548 1.256 1.00 0.00 H +HETATM 489 X094 DPP D 1 -0.822 -8.495 -0.155 1.00 0.00 C +HETATM 490 X095 DPP D 1 -1.561 -7.800 0.137 1.00 0.00 H +HETATM 491 X096 DPP D 1 -1.290 -9.163 -0.879 1.00 0.00 H +HETATM 492 X097 DPP D 1 0.543 -7.747 -0.540 1.00 0.00 C +HETATM 493 X098 DPP D 1 0.450 -7.055 -1.401 1.00 0.00 H +HETATM 494 X099 DPP D 1 1.259 -8.440 -0.924 1.00 0.00 H +HETATM 495 X100 DPP D 1 1.135 -6.977 0.567 1.00 0.00 C +HETATM 496 X101 DPP D 1 2.089 -6.492 0.316 1.00 0.00 H +HETATM 497 X102 DPP D 1 1.413 -7.764 1.293 1.00 0.00 H +HETATM 498 X103 DPP D 1 0.228 -5.935 1.245 1.00 0.00 C +HETATM 499 X104 DPP D 1 -0.557 -6.478 1.757 1.00 0.00 H +HETATM 500 X105 DPP D 1 -0.165 -5.356 0.434 1.00 0.00 H +HETATM 501 X106 DPP D 1 0.989 -5.059 2.291 1.00 0.00 C +HETATM 502 X107 DPP D 1 0.277 -4.206 2.406 1.00 0.00 H +HETATM 503 X108 DPP D 1 1.920 -4.711 1.918 1.00 0.00 H +HETATM 504 X109 DPP D 1 1.175 -5.694 3.672 1.00 0.00 C +HETATM 505 X110 DPP D 1 1.731 -6.620 3.513 1.00 0.00 H +HETATM 506 X111 DPP D 1 0.266 -5.938 4.217 1.00 0.00 H +TER 507 DPP D 1 +HETATM 508 X000 DPP E 1 4.242 -3.549 -8.994 1.00 0.00 C +HETATM 509 X001 DPP E 1 3.585 -3.265 -9.899 1.00 0.00 H +HETATM 510 X002 DPP E 1 4.221 -4.616 -8.725 1.00 0.00 H +HETATM 511 X003 DPP E 1 5.250 -3.351 -9.323 1.00 0.00 H +HETATM 512 X004 DPP E 1 4.008 -2.459 -7.951 1.00 0.00 C +HETATM 513 X005 DPP E 1 3.061 -1.937 -8.104 1.00 0.00 H +HETATM 514 X006 DPP E 1 4.687 -1.572 -8.089 1.00 0.00 H +HETATM 515 X007 DPP E 1 4.157 -2.964 -6.548 1.00 0.00 C +HETATM 516 X008 DPP E 1 5.051 -3.477 -6.259 1.00 0.00 H +HETATM 517 X009 DPP E 1 3.409 -3.726 -6.395 1.00 0.00 H +HETATM 518 X010 DPP E 1 4.050 -1.812 -5.644 1.00 0.00 C +HETATM 519 X011 DPP E 1 4.825 -1.108 -5.753 1.00 0.00 H +HETATM 520 X012 DPP E 1 4.311 -2.182 -4.667 1.00 0.00 H +HETATM 521 X013 DPP E 1 2.696 -1.166 -5.561 1.00 0.00 C +HETATM 522 X014 DPP E 1 1.930 -1.934 -5.410 1.00 0.00 H +HETATM 523 X015 DPP E 1 2.531 -0.603 -6.519 1.00 0.00 H +HETATM 524 X016 DPP E 1 2.687 -0.174 -4.443 1.00 0.00 C +HETATM 525 X017 DPP E 1 2.785 -0.678 -3.487 1.00 0.00 H +HETATM 526 X018 DPP E 1 1.770 0.294 -4.317 1.00 0.00 H +HETATM 527 X019 DPP E 1 3.806 0.855 -4.369 1.00 0.00 C +HETATM 528 X020 DPP E 1 3.611 1.680 -5.097 1.00 0.00 H +HETATM 529 X021 DPP E 1 4.814 0.631 -4.623 1.00 0.00 H +HETATM 530 X022 DPP E 1 3.783 1.602 -3.039 1.00 0.00 C +HETATM 531 X023 DPP E 1 2.782 1.661 -2.583 1.00 0.00 H +HETATM 532 X024 DPP E 1 4.132 2.589 -3.333 1.00 0.00 H +HETATM 533 X025 DPP E 1 4.838 1.201 -1.956 1.00 0.00 C +HETATM 534 X026 DPP E 1 4.650 1.893 -1.099 1.00 0.00 H +HETATM 535 X027 DPP E 1 5.797 1.347 -2.286 1.00 0.00 H +HETATM 536 X028 DPP E 1 4.822 -0.203 -1.371 1.00 0.00 C +HETATM 537 X029 DPP E 1 3.898 -0.415 -0.847 1.00 0.00 H +HETATM 538 X030 DPP E 1 5.676 -0.290 -0.587 1.00 0.00 H +HETATM 539 X031 DPP E 1 5.236 -1.295 -2.350 1.00 0.00 C +HETATM 540 X032 DPP E 1 5.472 -1.006 -3.414 1.00 0.00 H +HETATM 541 X033 DPP E 1 4.279 -1.887 -2.483 1.00 0.00 H +HETATM 542 X034 DPP E 1 6.370 -2.159 -1.845 1.00 0.00 C +HETATM 543 X035 DPP E 1 6.307 -2.334 -0.791 1.00 0.00 H +HETATM 544 X036 DPP E 1 7.337 -1.709 -1.991 1.00 0.00 H +HETATM 545 X037 DPP E 1 6.506 -3.490 -2.530 1.00 0.00 C +HETATM 546 X038 DPP E 1 6.259 -3.342 -3.589 1.00 0.00 H +HETATM 547 X039 DPP E 1 5.614 -3.929 -2.220 1.00 0.00 H +HETATM 548 X040 DPP E 1 7.682 -4.438 -2.230 1.00 0.00 C +HETATM 549 X041 DPP E 1 8.483 -3.996 -2.717 1.00 0.00 H +HETATM 550 X042 DPP E 1 7.589 -5.411 -2.692 1.00 0.00 H +HETATM 551 X043 DPP E 1 7.888 -4.844 -0.713 1.00 0.00 C +HETATM 552 X044 DPP E 1 8.495 -5.754 -0.648 1.00 0.00 H +HETATM 553 X045 DPP E 1 8.411 -4.062 -0.171 1.00 0.00 H +HETATM 554 X046 DPP E 1 6.625 -5.095 -0.015 1.00 0.00 C +HETATM 555 X047 DPP E 1 5.845 -5.929 -0.407 1.00 0.00 O +HETATM 556 X048 DPP E 1 6.426 -4.368 1.096 1.00 0.00 O +HETATM 557 X049 DPP E 1 5.172 -4.437 1.841 1.00 0.00 C +HETATM 558 X050 DPP E 1 5.423 -4.688 2.881 1.00 0.00 H +HETATM 559 X051 DPP E 1 4.429 -5.178 1.561 1.00 0.00 H +HETATM 560 X052 DPP E 1 4.285 -3.200 1.741 1.00 0.00 C +HETATM 561 X053 DPP E 1 3.524 -3.269 2.572 1.00 0.00 H +HETATM 562 X054 DPP E 1 5.031 -1.890 2.057 1.00 0.00 C +HETATM 563 X055 DPP E 1 4.531 -1.183 1.493 1.00 0.00 H +HETATM 564 X056 DPP E 1 6.077 -1.990 1.666 1.00 0.00 H +HETATM 565 X057 DPP E 1 4.899 -1.602 3.466 1.00 0.00 O +HETATM 566 X058 DPP E 1 5.543 -0.305 4.174 1.00 0.00 P +HETATM 567 X059 DPP E 1 4.355 0.550 4.727 1.00 0.00 O +HETATM 568 X060 DPP E 1 4.034 0.523 6.079 1.00 0.00 C +HETATM 569 X061 DPP E 1 4.887 0.389 6.692 1.00 0.00 H +HETATM 570 X062 DPP E 1 3.326 -0.259 6.320 1.00 0.00 H +HETATM 571 X063 DPP E 1 3.515 1.916 6.417 1.00 0.00 C +HETATM 572 X064 DPP E 1 2.931 2.324 5.648 1.00 0.00 H +HETATM 573 X065 DPP E 1 4.426 2.526 6.554 1.00 0.00 H +HETATM 574 X066 DPP E 1 2.780 2.111 7.649 1.00 0.00 N +HETATM 575 X067 DPP E 1 1.395 1.614 7.340 1.00 0.00 C +HETATM 576 X068 DPP E 1 1.487 0.603 6.927 1.00 0.00 H +HETATM 577 X069 DPP E 1 0.989 2.289 6.630 1.00 0.00 H +HETATM 578 X070 DPP E 1 0.750 1.669 8.248 1.00 0.00 H +HETATM 579 X071 DPP E 1 3.351 1.317 8.792 1.00 0.00 C +HETATM 580 X072 DPP E 1 2.883 1.535 9.718 1.00 0.00 H +HETATM 581 X073 DPP E 1 4.393 1.373 8.772 1.00 0.00 H +HETATM 582 X074 DPP E 1 3.123 0.306 8.553 1.00 0.00 H +HETATM 583 X075 DPP E 1 2.703 3.537 7.895 1.00 0.00 C +HETATM 584 X076 DPP E 1 3.703 3.908 8.001 1.00 0.00 H +HETATM 585 X077 DPP E 1 2.262 3.710 8.844 1.00 0.00 H +HETATM 586 X078 DPP E 1 2.132 4.123 7.190 1.00 0.00 H +HETATM 587 X079 DPP E 1 6.200 0.465 3.113 1.00 0.00 O +HETATM 588 X080 DPP E 1 6.314 -0.693 5.404 1.00 0.00 O +HETATM 589 X081 DPP E 1 3.587 -3.135 0.433 1.00 0.00 O +HETATM 590 X082 DPP E 1 2.276 -2.688 0.386 1.00 0.00 C +HETATM 591 X083 DPP E 1 1.711 -2.355 1.400 1.00 0.00 O +HETATM 592 X084 DPP E 1 4.422 -8.654 5.661 1.00 0.00 C +HETATM 593 X085 DPP E 1 5.194 -9.393 5.737 1.00 0.00 H +HETATM 594 X086 DPP E 1 4.510 -8.019 6.445 1.00 0.00 H +HETATM 595 X087 DPP E 1 3.455 -9.161 5.881 1.00 0.00 H +HETATM 596 X088 DPP E 1 4.489 -7.910 4.301 1.00 0.00 C +HETATM 597 X089 DPP E 1 5.511 -7.459 4.246 1.00 0.00 H +HETATM 598 X090 DPP E 1 3.785 -7.145 4.372 1.00 0.00 H +HETATM 599 X091 DPP E 1 4.394 -8.891 3.144 1.00 0.00 C +HETATM 600 X092 DPP E 1 3.629 -9.719 3.254 1.00 0.00 H +HETATM 601 X093 DPP E 1 5.342 -9.428 3.076 1.00 0.00 H +HETATM 602 X094 DPP E 1 4.361 -8.131 1.900 1.00 0.00 C +HETATM 603 X095 DPP E 1 5.349 -7.619 1.703 1.00 0.00 H +HETATM 604 X096 DPP E 1 3.652 -7.317 1.936 1.00 0.00 H +HETATM 605 X097 DPP E 1 4.126 -9.052 0.681 1.00 0.00 C +HETATM 606 X098 DPP E 1 5.047 -9.497 1.070 1.00 0.00 H +HETATM 607 X099 DPP E 1 3.970 -8.084 0.186 1.00 0.00 H +HETATM 608 X100 DPP E 1 4.963 -9.248 -0.662 1.00 0.00 C +HETATM 609 X101 DPP E 1 5.395 -10.290 -0.669 1.00 0.00 H +HETATM 610 X102 DPP E 1 5.757 -8.583 -0.639 1.00 0.00 H +HETATM 611 X103 DPP E 1 4.138 -9.220 -1.958 1.00 0.00 C +HETATM 612 X104 DPP E 1 3.159 -9.646 -1.798 1.00 0.00 H +HETATM 613 X105 DPP E 1 4.628 -9.835 -2.803 1.00 0.00 H +HETATM 614 X106 DPP E 1 3.984 -7.832 -2.530 1.00 0.00 C +HETATM 615 X107 DPP E 1 4.937 -7.234 -2.486 1.00 0.00 H +HETATM 616 X108 DPP E 1 3.303 -7.296 -1.879 1.00 0.00 H +HETATM 617 X109 DPP E 1 3.438 -7.785 -3.928 1.00 0.00 C +HETATM 618 X110 DPP E 1 2.366 -7.800 -3.997 1.00 0.00 H +HETATM 619 X111 DPP E 1 3.682 -8.792 -4.385 1.00 0.00 H +HETATM 620 X112 DPP E 1 3.911 -6.610 -4.765 1.00 0.00 C +HETATM 621 X113 DPP E 1 3.398 -6.681 -5.769 1.00 0.00 H +HETATM 622 X114 DPP E 1 4.989 -6.643 -4.900 1.00 0.00 H +HETATM 623 X115 DPP E 1 3.608 -5.297 -4.024 1.00 0.00 C +HETATM 624 X116 DPP E 1 4.021 -4.472 -4.599 1.00 0.00 H +HETATM 625 X117 DPP E 1 4.255 -5.250 -3.172 1.00 0.00 H +HETATM 626 X118 DPP E 1 2.132 -5.114 -3.776 1.00 0.00 C +HETATM 627 X119 DPP E 1 1.755 -5.909 -3.279 1.00 0.00 H +HETATM 628 X120 DPP E 1 1.593 -5.106 -4.749 1.00 0.00 H +HETATM 629 X121 DPP E 1 1.743 -3.862 -3.057 1.00 0.00 C +HETATM 630 X122 DPP E 1 0.683 -3.670 -2.987 1.00 0.00 H +HETATM 631 X123 DPP E 1 2.167 -3.008 -3.572 1.00 0.00 H +HETATM 632 X124 DPP E 1 2.328 -3.819 -1.762 1.00 0.00 C +HETATM 633 X125 DPP E 1 3.448 -3.795 -1.798 1.00 0.00 H +HETATM 634 X126 DPP E 1 2.095 -4.773 -1.247 1.00 0.00 H +HETATM 635 X127 DPP E 1 1.657 -2.695 -0.954 1.00 0.00 C +HETATM 636 X128 DPP E 1 0.538 -2.923 -0.919 1.00 0.00 H +HETATM 637 X129 DPP E 1 1.689 -1.688 -1.364 1.00 0.00 H +TER 638 DPP E 1 +HETATM 639 X000 DPP F 1 5.258 5.964 -4.718 1.00 0.00 C +HETATM 640 X001 DPP F 1 4.848 5.984 -3.681 1.00 0.00 H +HETATM 641 X002 DPP F 1 4.496 5.875 -5.527 1.00 0.00 H +HETATM 642 X003 DPP F 1 5.852 6.886 -4.751 1.00 0.00 H +HETATM 643 X004 DPP F 1 6.156 4.749 -4.699 1.00 0.00 C +HETATM 644 X005 DPP F 1 5.745 3.951 -4.122 1.00 0.00 H +HETATM 645 X006 DPP F 1 7.117 4.853 -4.256 1.00 0.00 H +HETATM 646 X007 DPP F 1 6.560 4.144 -6.123 1.00 0.00 C +HETATM 647 X008 DPP F 1 7.118 4.956 -6.690 1.00 0.00 H +HETATM 648 X009 DPP F 1 5.655 3.856 -6.671 1.00 0.00 H +HETATM 649 X010 DPP F 1 7.658 3.062 -5.950 1.00 0.00 C +HETATM 650 X011 DPP F 1 8.374 3.404 -5.211 1.00 0.00 H +HETATM 651 X012 DPP F 1 8.088 2.993 -6.992 1.00 0.00 H +HETATM 652 X013 DPP F 1 7.059 1.714 -5.475 1.00 0.00 C +HETATM 653 X014 DPP F 1 6.416 1.296 -6.313 1.00 0.00 H +HETATM 654 X015 DPP F 1 6.494 1.768 -4.537 1.00 0.00 H +HETATM 655 X016 DPP F 1 8.105 0.619 -5.326 1.00 0.00 C +HETATM 656 X017 DPP F 1 8.600 0.475 -6.307 1.00 0.00 H +HETATM 657 X018 DPP F 1 7.718 -0.362 -5.110 1.00 0.00 H +HETATM 658 X019 DPP F 1 9.132 0.933 -4.245 1.00 0.00 C +HETATM 659 X020 DPP F 1 8.720 1.230 -3.338 1.00 0.00 H +HETATM 660 X021 DPP F 1 9.767 1.770 -4.626 1.00 0.00 H +HETATM 661 X022 DPP F 1 10.071 -0.242 -3.956 1.00 0.00 C +HETATM 662 X023 DPP F 1 10.329 -0.881 -4.894 1.00 0.00 H +HETATM 663 X024 DPP F 1 9.701 -0.999 -3.271 1.00 0.00 H +HETATM 664 X025 DPP F 1 11.540 0.065 -3.566 1.00 0.00 C +HETATM 665 X026 DPP F 1 12.100 0.400 -4.422 1.00 0.00 H +HETATM 666 X027 DPP F 1 12.063 -0.820 -3.227 1.00 0.00 H +HETATM 667 X028 DPP F 1 11.708 1.154 -2.525 1.00 0.00 C +HETATM 668 X029 DPP F 1 10.830 1.701 -2.249 1.00 0.00 H +HETATM 669 X030 DPP F 1 12.430 1.928 -2.923 1.00 0.00 H +HETATM 670 X031 DPP F 1 12.300 0.677 -1.222 1.00 0.00 C +HETATM 671 X032 DPP F 1 13.249 0.169 -1.449 1.00 0.00 H +HETATM 672 X033 DPP F 1 11.569 -0.073 -0.939 1.00 0.00 H +HETATM 673 X034 DPP F 1 12.568 1.756 -0.093 1.00 0.00 C +HETATM 674 X035 DPP F 1 13.240 2.557 -0.554 1.00 0.00 H +HETATM 675 X036 DPP F 1 13.056 1.206 0.697 1.00 0.00 H 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712 X073 DPP F 1 6.252 6.243 0.846 1.00 0.00 C +HETATM 713 X074 DPP F 1 7.139 7.015 1.054 1.00 0.00 O +HETATM 714 X075 DPP F 1 5.338 -5.447 6.530 1.00 0.00 C +HETATM 715 X076 DPP F 1 4.256 -5.486 6.485 1.00 0.00 H +HETATM 716 X077 DPP F 1 5.586 -5.858 7.524 1.00 0.00 H +HETATM 717 X078 DPP F 1 5.779 -6.078 5.739 1.00 0.00 H +HETATM 718 X079 DPP F 1 5.799 -3.940 6.420 1.00 0.00 C +HETATM 719 X080 DPP F 1 5.715 -3.526 7.411 1.00 0.00 H +HETATM 720 X081 DPP F 1 5.134 -3.443 5.653 1.00 0.00 H +HETATM 721 X082 DPP F 1 7.287 -3.821 5.926 1.00 0.00 C +HETATM 722 X083 DPP F 1 7.956 -4.497 6.428 1.00 0.00 H +HETATM 723 X084 DPP F 1 7.609 -2.788 6.180 1.00 0.00 H +HETATM 724 X085 DPP F 1 7.577 -3.836 4.426 1.00 0.00 C +HETATM 725 X086 DPP F 1 7.031 -3.010 3.911 1.00 0.00 H +HETATM 726 X087 DPP F 1 7.238 -4.835 4.073 1.00 0.00 H +HETATM 727 X088 DPP F 1 8.985 -3.655 3.980 1.00 0.00 C +HETATM 728 X089 DPP F 1 9.499 -4.588 4.231 1.00 0.00 H +HETATM 729 X090 DPP F 1 9.337 -2.879 4.689 1.00 0.00 H 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0.00 H +HETATM 748 X109 DPP F 1 7.892 3.104 -1.753 1.00 0.00 C +HETATM 749 X110 DPP F 1 7.306 2.797 -2.606 1.00 0.00 H +HETATM 750 X111 DPP F 1 8.908 2.983 -2.058 1.00 0.00 H +HETATM 751 X112 DPP F 1 7.560 4.559 -1.423 1.00 0.00 C +HETATM 752 X113 DPP F 1 7.768 5.170 -2.292 1.00 0.00 H +HETATM 753 X114 DPP F 1 8.185 4.838 -0.585 1.00 0.00 H +HETATM 754 X115 DPP F 1 6.077 4.769 -1.166 1.00 0.00 C +HETATM 755 X116 DPP F 1 5.723 3.955 -0.479 1.00 0.00 H +HETATM 756 X117 DPP F 1 5.419 4.540 -1.937 1.00 0.00 H +HETATM 757 X118 DPP F 1 5.663 6.070 -0.522 1.00 0.00 C +HETATM 758 X119 DPP F 1 4.532 6.130 -0.488 1.00 0.00 H +HETATM 759 X120 DPP F 1 5.941 6.912 -1.162 1.00 0.00 H +TER 760 DPP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 DOP A 1 -7.983 -0.362 -2.741 1.00 0.00 C +HETATM 2 X001 DOP A 1 -7.250 -0.401 -3.519 1.00 0.00 H +HETATM 3 X002 DOP A 1 -8.779 0.192 -3.205 1.00 0.00 H +HETATM 4 X003 DOP A 1 -8.380 -1.711 -2.329 1.00 0.00 C +HETATM 5 X004 DOP A 1 -8.177 -2.345 -3.196 1.00 0.00 H +HETATM 6 X005 DOP A 1 -7.584 -2.072 -1.622 1.00 0.00 H +HETATM 7 X006 DOP A 1 -9.810 -1.988 -1.878 1.00 0.00 C +HETATM 8 X007 DOP A 1 -10.484 -1.657 -2.655 1.00 0.00 H +HETATM 9 X008 DOP A 1 -9.930 -3.104 -1.802 1.00 0.00 H +HETATM 10 X009 DOP A 1 -10.065 -1.402 -0.439 1.00 0.00 C +HETATM 11 X010 DOP A 1 -10.190 -2.231 0.247 1.00 0.00 H +HETATM 12 X011 DOP A 1 -9.264 -0.802 -0.083 1.00 0.00 H +HETATM 13 X012 DOP A 1 -11.210 -0.463 -0.378 1.00 0.00 C +HETATM 14 X013 DOP A 1 -12.167 -0.857 -0.786 1.00 0.00 H +HETATM 15 X014 DOP A 1 -11.326 -0.203 0.702 1.00 0.00 H +HETATM 16 X015 DOP A 1 -10.895 0.850 -1.092 1.00 0.00 C +HETATM 17 X016 DOP A 1 -9.962 1.207 -0.739 1.00 0.00 H +HETATM 18 X017 DOP A 1 -10.741 0.737 -2.194 1.00 0.00 H +HETATM 19 X018 DOP A 1 -11.989 1.909 -0.924 1.00 0.00 C +HETATM 20 X019 DOP A 1 -12.918 1.588 -1.469 1.00 0.00 H +HETATM 21 X020 DOP A 1 -12.351 1.802 0.106 1.00 0.00 H +HETATM 22 X021 DOP A 1 -11.552 3.329 -1.083 1.00 0.00 C +HETATM 23 X022 DOP A 1 -11.653 3.976 -0.117 1.00 0.00 H +HETATM 24 X023 DOP A 1 -10.919 3.872 -2.165 1.00 0.00 C +HETATM 25 X024 DOP A 1 -10.618 4.928 -2.094 1.00 0.00 H +HETATM 26 X025 DOP A 1 -10.573 3.220 -3.423 1.00 0.00 C +HETATM 27 X026 DOP A 1 -9.809 3.828 -3.917 1.00 0.00 H +HETATM 28 X027 DOP A 1 -10.068 2.318 -3.240 1.00 0.00 H +HETATM 29 X028 DOP A 1 -11.661 2.818 -4.388 1.00 0.00 C +HETATM 30 X029 DOP A 1 -12.162 2.066 -3.857 1.00 0.00 H +HETATM 31 X030 DOP A 1 -12.403 3.580 -4.574 1.00 0.00 H +HETATM 32 X031 DOP A 1 -11.163 2.177 -5.669 1.00 0.00 C +HETATM 33 X032 DOP A 1 -11.823 2.403 -6.451 1.00 0.00 H +HETATM 34 X033 DOP A 1 -10.245 2.737 -5.972 1.00 0.00 H +HETATM 35 X034 DOP A 1 -10.783 0.721 -5.507 1.00 0.00 C +HETATM 36 X035 DOP A 1 -10.447 0.532 -4.522 1.00 0.00 H +HETATM 37 X036 DOP A 1 -11.719 0.166 -5.388 1.00 0.00 H +HETATM 38 X037 DOP A 1 -9.948 0.144 -6.724 1.00 0.00 C +HETATM 39 X038 DOP A 1 -10.578 0.200 -7.580 1.00 0.00 H +HETATM 40 X039 DOP A 1 -9.000 0.703 -6.987 1.00 0.00 H +HETATM 41 X040 DOP A 1 -9.559 -1.301 -6.454 1.00 0.00 C +HETATM 42 X041 DOP A 1 -9.141 -1.624 -7.439 1.00 0.00 H +HETATM 43 X042 DOP A 1 -8.723 -1.375 -5.801 1.00 0.00 H +HETATM 44 X043 DOP A 1 -10.685 -2.284 -6.167 1.00 0.00 C +HETATM 45 X044 DOP A 1 -11.191 -1.929 -5.275 1.00 0.00 H +HETATM 46 X045 DOP A 1 -11.500 -2.249 -6.911 1.00 0.00 H +HETATM 47 X046 DOP A 1 -10.131 -3.685 -6.056 1.00 0.00 C +HETATM 48 X047 DOP A 1 -10.861 -4.429 -5.860 1.00 0.00 H +HETATM 49 X048 DOP A 1 -9.496 -3.808 -5.163 1.00 0.00 H +HETATM 50 X049 DOP A 1 -9.587 -3.980 -6.930 1.00 0.00 H +HETATM 51 X050 DOP A 1 -7.317 0.534 -1.719 1.00 0.00 C +HETATM 52 X051 DOP A 1 -7.494 0.460 -0.538 1.00 0.00 O +HETATM 53 X052 DOP A 1 -6.620 1.560 -2.301 1.00 0.00 O +HETATM 54 X053 DOP A 1 -6.112 2.733 -1.467 1.00 0.00 C +HETATM 55 X054 DOP A 1 -5.375 3.307 -1.962 1.00 0.00 H +HETATM 56 X055 DOP A 1 -5.686 2.327 -0.483 1.00 0.00 H +HETATM 57 X056 DOP A 1 -7.320 3.617 -1.023 1.00 0.00 C +HETATM 58 X057 DOP A 1 -8.240 3.498 -1.692 1.00 0.00 H +HETATM 59 X058 DOP A 1 -6.909 5.087 -0.927 1.00 0.00 C +HETATM 60 X059 DOP A 1 -6.398 5.281 0.020 1.00 0.00 H +HETATM 61 X060 DOP A 1 -7.787 5.677 -0.752 1.00 0.00 H +HETATM 62 X061 DOP A 1 -6.275 5.593 -2.098 1.00 0.00 O +HETATM 63 X062 DOP A 1 -6.978 5.579 -3.549 1.00 0.00 P +HETATM 64 X063 DOP A 1 -6.705 4.100 -4.050 1.00 0.00 O +HETATM 65 X064 DOP A 1 -7.339 3.693 -5.240 1.00 0.00 C +HETATM 66 X065 DOP A 1 -6.913 4.177 -6.117 1.00 0.00 H +HETATM 67 X066 DOP A 1 -8.347 4.128 -5.193 1.00 0.00 H +HETATM 68 X067 DOP A 1 -7.359 2.131 -5.347 1.00 0.00 C +HETATM 69 X068 DOP A 1 -7.745 1.840 -4.350 1.00 0.00 H +HETATM 70 X069 DOP A 1 -8.052 1.833 -6.076 1.00 0.00 H +HETATM 71 X070 DOP A 1 -5.989 1.405 -5.484 1.00 0.00 N +HETATM 72 X071 DOP A 1 -5.599 1.246 -6.467 1.00 0.00 H +HETATM 73 X072 DOP A 1 -5.288 1.744 -4.811 1.00 0.00 H +HETATM 74 X073 DOP A 1 -6.149 0.385 -5.151 1.00 0.00 H +HETATM 75 X074 DOP A 1 -6.253 6.443 -4.495 1.00 0.00 O +HETATM 76 X075 DOP A 1 -8.467 5.758 -3.382 1.00 0.00 O +HETATM 77 X076 DOP A 1 -7.577 3.046 0.250 1.00 0.00 O +HETATM 78 X077 DOP A 1 -8.550 3.489 1.008 1.00 0.00 C +HETATM 79 X078 DOP A 1 -9.036 4.538 1.017 1.00 0.00 O +HETATM 80 X079 DOP A 1 -9.084 2.322 1.876 1.00 0.00 C +HETATM 81 X080 DOP A 1 -8.336 1.561 1.877 1.00 0.00 H +HETATM 82 X081 DOP A 1 -9.949 1.825 1.353 1.00 0.00 H +HETATM 83 X082 DOP A 1 -9.517 2.724 3.330 1.00 0.00 C +HETATM 84 X083 DOP A 1 -9.877 3.740 3.284 1.00 0.00 H +HETATM 85 X084 DOP A 1 -8.605 2.708 3.910 1.00 0.00 H +HETATM 86 X085 DOP A 1 -10.363 1.689 4.046 1.00 0.00 C +HETATM 87 X086 DOP A 1 -10.669 2.065 5.011 1.00 0.00 H +HETATM 88 X087 DOP A 1 -11.213 1.519 3.401 1.00 0.00 H +HETATM 89 X088 DOP A 1 -9.590 0.441 4.380 1.00 0.00 C +HETATM 90 X089 DOP A 1 -9.674 0.344 5.500 1.00 0.00 H +HETATM 91 X090 DOP A 1 -8.600 0.583 4.091 1.00 0.00 H +HETATM 92 X091 DOP A 1 -10.080 -0.664 3.502 1.00 0.00 C +HETATM 93 X092 DOP A 1 -10.995 -1.058 3.912 1.00 0.00 H +HETATM 94 X093 DOP A 1 -10.305 -0.272 2.511 1.00 0.00 H +HETATM 95 X094 DOP A 1 -9.127 -1.788 3.362 1.00 0.00 C +HETATM 96 X095 DOP A 1 -8.160 -1.276 3.219 1.00 0.00 H +HETATM 97 X096 DOP A 1 -9.357 -2.464 2.571 1.00 0.00 H +HETATM 98 X097 DOP A 1 -9.096 -2.592 4.676 1.00 0.00 C +HETATM 99 X098 DOP A 1 -9.472 -2.013 5.543 1.00 0.00 H +HETATM 100 X099 DOP A 1 -9.688 -3.501 4.753 1.00 0.00 H +HETATM 101 X100 DOP A 1 -7.670 -2.941 4.950 1.00 0.00 C +HETATM 102 X101 DOP A 1 -7.357 -3.860 4.460 1.00 0.00 H +HETATM 103 X102 DOP A 1 -6.743 -2.273 5.550 1.00 0.00 C +HETATM 104 X103 DOP A 1 -5.676 -2.650 5.515 1.00 0.00 H +HETATM 105 X104 DOP A 1 -6.843 -0.936 6.274 1.00 0.00 C +HETATM 106 X105 DOP A 1 -7.191 -0.095 5.666 1.00 0.00 H +HETATM 107 X106 DOP A 1 -7.667 -1.190 6.985 1.00 0.00 H +HETATM 108 X107 DOP A 1 -5.568 -0.750 7.030 1.00 0.00 C +HETATM 109 X108 DOP A 1 -4.698 -0.605 6.371 1.00 0.00 H +HETATM 110 X109 DOP A 1 -5.705 0.129 7.610 1.00 0.00 H +HETATM 111 X110 DOP A 1 -5.316 -1.806 8.113 1.00 0.00 C +HETATM 112 X111 DOP A 1 -6.222 -2.182 8.548 1.00 0.00 H +HETATM 113 X112 DOP A 1 -4.980 -2.742 7.648 1.00 0.00 H +HETATM 114 X113 DOP A 1 -4.439 -1.333 9.328 1.00 0.00 C +HETATM 115 X114 DOP A 1 -4.583 -0.355 9.704 1.00 0.00 H +HETATM 116 X115 DOP A 1 -4.699 -1.955 10.201 1.00 0.00 H +HETATM 117 X116 DOP A 1 -2.907 -1.584 9.115 1.00 0.00 C +HETATM 118 X117 DOP A 1 -2.617 -1.203 10.066 1.00 0.00 H +HETATM 119 X118 DOP A 1 -2.653 -2.655 9.182 1.00 0.00 H +HETATM 120 X119 DOP A 1 -2.240 -0.954 7.922 1.00 0.00 C +HETATM 121 X120 DOP A 1 -1.304 -1.402 7.830 1.00 0.00 H +HETATM 122 X121 DOP A 1 -2.766 -1.178 7.021 1.00 0.00 H +HETATM 123 X122 DOP A 1 -2.030 0.586 7.992 1.00 0.00 C +HETATM 124 X123 DOP A 1 -1.797 0.887 9.054 1.00 0.00 H +HETATM 125 X124 DOP A 1 -1.204 0.811 7.273 1.00 0.00 H +HETATM 126 X125 DOP A 1 -3.247 1.496 7.782 1.00 0.00 C +HETATM 127 X126 DOP A 1 -3.979 1.266 8.512 1.00 0.00 H +HETATM 128 X127 DOP A 1 -3.671 1.391 6.834 1.00 0.00 H +HETATM 129 X128 DOP A 1 -2.997 2.557 7.862 1.00 0.00 H +TER 130 DOP A 1 +HETATM 131 X000 DOP B 1 -7.067 -6.246 -1.439 1.00 0.00 C +HETATM 132 X001 DOP B 1 -6.981 -7.343 -1.660 1.00 0.00 H +HETATM 133 X002 DOP B 1 -5.999 -5.914 -1.465 1.00 0.00 H +HETATM 134 X003 DOP B 1 -7.719 -6.086 -0.048 1.00 0.00 C +HETATM 135 X004 DOP B 1 -8.750 -6.407 -0.170 1.00 0.00 H +HETATM 136 X005 DOP B 1 -7.228 -6.758 0.615 1.00 0.00 H +HETATM 137 X006 DOP B 1 -7.736 -4.566 0.551 1.00 0.00 C +HETATM 138 X007 DOP B 1 -8.380 -4.025 -0.149 1.00 0.00 H +HETATM 139 X008 DOP B 1 -8.281 -4.562 1.502 1.00 0.00 H +HETATM 140 X009 DOP B 1 -6.430 -3.887 0.565 1.00 0.00 C +HETATM 141 X010 DOP B 1 -5.751 -4.420 1.138 1.00 0.00 H +HETATM 142 X011 DOP B 1 -5.966 -3.854 -0.423 1.00 0.00 H +HETATM 143 X012 DOP B 1 -6.677 -2.565 1.341 1.00 0.00 C +HETATM 144 X013 DOP B 1 -7.660 -2.128 1.125 1.00 0.00 H +HETATM 145 X014 DOP B 1 -6.749 -2.857 2.390 1.00 0.00 H +HETATM 146 X015 DOP B 1 -5.613 -1.484 1.160 1.00 0.00 C +HETATM 147 X016 DOP B 1 -4.636 -1.971 1.395 1.00 0.00 H +HETATM 148 X017 DOP B 1 -5.595 -1.089 0.193 1.00 0.00 H +HETATM 149 X018 DOP B 1 -5.830 -0.353 2.162 1.00 0.00 C +HETATM 150 X019 DOP B 1 -6.849 0.100 2.018 1.00 0.00 H +HETATM 151 X020 DOP B 1 -5.835 -0.616 3.231 1.00 0.00 H +HETATM 152 X021 DOP B 1 -4.856 0.734 1.963 1.00 0.00 C +HETATM 153 X022 DOP B 1 -4.392 0.627 0.976 1.00 0.00 H +HETATM 154 X023 DOP B 1 -4.678 1.923 2.555 1.00 0.00 C +HETATM 155 X024 DOP B 1 -4.142 2.695 2.052 1.00 0.00 H +HETATM 156 X025 DOP B 1 -5.313 2.413 3.795 1.00 0.00 C +HETATM 157 X026 DOP B 1 -6.134 1.695 4.040 1.00 0.00 H +HETATM 158 X027 DOP B 1 -4.616 2.456 4.629 1.00 0.00 H +HETATM 159 X028 DOP B 1 -5.847 3.802 3.594 1.00 0.00 C +HETATM 160 X029 DOP B 1 -6.396 3.799 2.685 1.00 0.00 H +HETATM 161 X030 DOP B 1 -6.605 3.952 4.417 1.00 0.00 H +HETATM 162 X031 DOP B 1 -4.837 4.902 3.626 1.00 0.00 C +HETATM 163 X032 DOP B 1 -3.975 4.635 3.000 1.00 0.00 H +HETATM 164 X033 DOP B 1 -5.336 5.694 3.074 1.00 0.00 H +HETATM 165 X034 DOP B 1 -4.554 5.567 5.001 1.00 0.00 C +HETATM 166 X035 DOP B 1 -3.581 6.036 4.929 1.00 0.00 H +HETATM 167 X036 DOP B 1 -5.148 6.494 5.185 1.00 0.00 H +HETATM 168 X037 DOP B 1 -4.625 4.688 6.202 1.00 0.00 C +HETATM 169 X038 DOP B 1 -5.605 4.164 6.353 1.00 0.00 H +HETATM 170 X039 DOP B 1 -3.960 3.829 6.099 1.00 0.00 H +HETATM 171 X040 DOP B 1 -4.255 5.270 7.561 1.00 0.00 C +HETATM 172 X041 DOP B 1 -4.917 6.045 7.917 1.00 0.00 H +HETATM 173 X042 DOP B 1 -4.450 4.388 8.187 1.00 0.00 H +HETATM 174 X043 DOP B 1 -2.771 5.568 7.797 1.00 0.00 C +HETATM 175 X044 DOP B 1 -2.452 5.189 8.755 1.00 0.00 H +HETATM 176 X045 DOP B 1 -2.146 5.035 7.059 1.00 0.00 H +HETATM 177 X046 DOP B 1 -2.467 7.002 7.768 1.00 0.00 C +HETATM 178 X047 DOP B 1 -2.989 7.610 8.461 1.00 0.00 H +HETATM 179 X048 DOP B 1 -2.634 7.532 6.819 1.00 0.00 H +HETATM 180 X049 DOP B 1 -1.388 7.196 7.807 1.00 0.00 H +HETATM 181 X050 DOP B 1 -7.867 -5.606 -2.489 1.00 0.00 C +HETATM 182 X051 DOP B 1 -9.049 -5.810 -2.580 1.00 0.00 O +HETATM 183 X052 DOP B 1 -7.226 -4.892 -3.462 1.00 0.00 O +HETATM 184 X053 DOP B 1 -5.795 -4.585 -3.505 1.00 0.00 C +HETATM 185 X054 DOP B 1 -5.268 -5.484 -3.868 1.00 0.00 H +HETATM 186 X055 DOP B 1 -5.547 -4.275 -2.479 1.00 0.00 H +HETATM 187 X056 DOP B 1 -5.463 -3.310 -4.376 1.00 0.00 C +HETATM 188 X057 DOP B 1 -6.212 -2.553 -4.219 1.00 0.00 H +HETATM 189 X058 DOP B 1 -5.091 -3.584 -5.815 1.00 0.00 C +HETATM 190 X059 DOP B 1 -5.915 -3.801 -6.428 1.00 0.00 H +HETATM 191 X060 DOP B 1 -4.388 -4.399 -5.760 1.00 0.00 H +HETATM 192 X061 DOP B 1 -4.367 -2.436 -6.444 1.00 0.00 O +HETATM 193 X062 DOP B 1 -5.193 -1.279 -7.001 1.00 0.00 P +HETATM 194 X063 DOP B 1 -5.472 -1.730 -8.454 1.00 0.00 O +HETATM 195 X064 DOP B 1 -6.415 -1.033 -9.277 1.00 0.00 C +HETATM 196 X065 DOP B 1 -7.347 -1.117 -8.771 1.00 0.00 H +HETATM 197 X066 DOP B 1 -6.416 -1.665 -10.090 1.00 0.00 H +HETATM 198 X067 DOP B 1 -5.976 0.462 -9.588 1.00 0.00 C +HETATM 199 X068 DOP B 1 -6.332 0.712 -10.562 1.00 0.00 H +HETATM 200 X069 DOP B 1 -4.549 0.615 -9.438 1.00 0.00 O +HETATM 201 X070 DOP B 1 -4.217 0.069 -8.671 1.00 0.00 H +HETATM 202 X071 DOP B 1 -6.636 1.522 -8.743 1.00 0.00 C +HETATM 203 X072 DOP B 1 -7.519 1.919 -9.229 1.00 0.00 H +HETATM 204 X073 DOP B 1 -6.903 1.043 -7.798 1.00 0.00 H +HETATM 205 X074 DOP B 1 -4.414 -0.017 -6.992 1.00 0.00 O +HETATM 206 X075 DOP B 1 -6.521 -1.209 -6.227 1.00 0.00 O +HETATM 207 X076 DOP B 1 -4.229 -2.781 -3.784 1.00 0.00 O +HETATM 208 X077 DOP B 1 -4.098 -1.469 -3.631 1.00 0.00 C +HETATM 209 X078 DOP B 1 -5.013 -0.630 -3.510 1.00 0.00 O +HETATM 210 X079 DOP B 1 -5.707 2.583 -8.470 1.00 0.00 O +HETATM 211 X080 DOP B 1 -4.837 2.205 -8.750 1.00 0.00 H +HETATM 212 X081 DOP B 1 -2.618 -0.995 -3.477 1.00 0.00 C +HETATM 213 X082 DOP B 1 -2.057 -1.815 -3.155 1.00 0.00 H +HETATM 214 X083 DOP B 1 -2.629 -0.139 -2.875 1.00 0.00 H +HETATM 215 X084 DOP B 1 -2.101 -0.531 -4.818 1.00 0.00 C +HETATM 216 X085 DOP B 1 -2.663 0.310 -5.144 1.00 0.00 H +HETATM 217 X086 DOP B 1 -2.105 -1.264 -5.613 1.00 0.00 H +HETATM 218 X087 DOP B 1 -0.652 -0.016 -4.673 1.00 0.00 C +HETATM 219 X088 DOP B 1 -0.567 0.628 -3.795 1.00 0.00 H +HETATM 220 X089 DOP B 1 0.080 -0.805 -4.352 1.00 0.00 H +HETATM 221 X090 DOP B 1 -0.148 0.784 -5.846 1.00 0.00 C +HETATM 222 X091 DOP B 1 0.903 0.896 -5.632 1.00 0.00 H +HETATM 223 X092 DOP B 1 -0.656 1.775 -5.832 1.00 0.00 H +HETATM 224 X093 DOP B 1 -0.159 0.170 -7.293 1.00 0.00 C +HETATM 225 X094 DOP B 1 0.786 0.395 -7.836 1.00 0.00 H +HETATM 226 X095 DOP B 1 -0.100 -1.001 -7.206 1.00 0.00 H +HETATM 227 X096 DOP B 1 -1.313 0.590 -8.143 1.00 0.00 C +HETATM 228 X097 DOP B 1 -1.534 -0.074 -9.019 1.00 0.00 H +HETATM 229 X098 DOP B 1 -2.220 0.469 -7.560 1.00 0.00 H +HETATM 230 X099 DOP B 1 -1.045 2.040 -8.614 1.00 0.00 C +HETATM 231 X100 DOP B 1 -0.428 2.537 -7.842 1.00 0.00 H +HETATM 232 X101 DOP B 1 -0.454 1.987 -9.484 1.00 0.00 H +HETATM 233 X102 DOP B 1 -2.268 2.795 -9.009 1.00 0.00 C +HETATM 234 X103 DOP B 1 -2.843 2.536 -9.979 1.00 0.00 H +HETATM 235 X104 DOP B 1 -2.751 3.806 -8.226 1.00 0.00 C +HETATM 236 X105 DOP B 1 -3.625 4.385 -8.580 1.00 0.00 H +HETATM 237 X106 DOP B 1 -2.264 4.179 -6.863 1.00 0.00 C +HETATM 238 X107 DOP B 1 -1.230 4.264 -6.791 1.00 0.00 H +HETATM 239 X108 DOP B 1 -2.658 5.215 -6.716 1.00 0.00 H +HETATM 240 X109 DOP B 1 -2.926 3.341 -5.861 1.00 0.00 C +HETATM 241 X110 DOP B 1 -3.996 3.555 -5.757 1.00 0.00 H +HETATM 242 X111 DOP B 1 -2.844 2.295 -6.155 1.00 0.00 H +HETATM 243 X112 DOP B 1 -2.389 3.580 -4.469 1.00 0.00 C +HETATM 244 X113 DOP B 1 -2.446 2.576 -4.019 1.00 0.00 H +HETATM 245 X114 DOP B 1 -1.316 3.750 -4.514 1.00 0.00 H +HETATM 246 X115 DOP B 1 -3.029 4.726 -3.638 1.00 0.00 C +HETATM 247 X116 DOP B 1 -4.090 5.038 -3.922 1.00 0.00 H +HETATM 248 X117 DOP B 1 -3.266 4.288 -2.700 1.00 0.00 H +HETATM 249 X118 DOP B 1 -2.128 5.952 -3.481 1.00 0.00 C +HETATM 250 X119 DOP B 1 -1.196 5.690 -2.920 1.00 0.00 H +HETATM 251 X120 DOP B 1 -1.621 6.219 -4.439 1.00 0.00 H +HETATM 252 X121 DOP B 1 -2.941 7.105 -2.914 1.00 0.00 C +HETATM 253 X122 DOP B 1 -3.808 6.742 -2.302 1.00 0.00 H +HETATM 254 X123 DOP B 1 -2.317 7.812 -2.337 1.00 0.00 H +HETATM 255 X124 DOP B 1 -3.471 8.028 -4.091 1.00 0.00 C +HETATM 256 X125 DOP B 1 -3.962 7.430 -4.858 1.00 0.00 H +HETATM 257 X126 DOP B 1 -4.191 8.761 -3.661 1.00 0.00 H +HETATM 258 X127 DOP B 1 -2.382 8.723 -4.905 1.00 0.00 C +HETATM 259 X128 DOP B 1 -1.825 7.984 -5.514 1.00 0.00 H +HETATM 260 X129 DOP B 1 -1.723 9.278 -4.157 1.00 0.00 H +HETATM 261 X130 DOP B 1 -2.814 9.539 -5.480 1.00 0.00 H +TER 262 DOP B 1 +HETATM 263 X000 DOP C 1 -2.764 -6.294 3.760 1.00 0.00 C +HETATM 264 X001 DOP C 1 -1.987 -5.627 3.422 1.00 0.00 H +HETATM 265 X002 DOP C 1 -2.444 -7.022 4.510 1.00 0.00 H +HETATM 266 X003 DOP C 1 -3.791 -5.589 4.547 1.00 0.00 C +HETATM 267 X004 DOP C 1 -4.430 -5.041 3.875 1.00 0.00 H +HETATM 268 X005 DOP C 1 -4.384 -6.293 5.097 1.00 0.00 H +HETATM 269 X006 DOP C 1 -3.177 -4.656 5.625 1.00 0.00 C +HETATM 270 X007 DOP C 1 -4.014 -4.149 6.149 1.00 0.00 H +HETATM 271 X008 DOP C 1 -2.611 -5.247 6.294 1.00 0.00 H +HETATM 272 X009 DOP C 1 -2.233 -3.571 5.107 1.00 0.00 C +HETATM 273 X010 DOP C 1 -1.739 -3.041 5.984 1.00 0.00 H +HETATM 274 X011 DOP C 1 -1.358 -3.896 4.525 1.00 0.00 H +HETATM 275 X012 DOP C 1 -3.058 -2.628 4.333 1.00 0.00 C +HETATM 276 X013 DOP C 1 -3.717 -3.118 3.640 1.00 0.00 H +HETATM 277 X014 DOP C 1 -3.711 -2.103 5.072 1.00 0.00 H +HETATM 278 X015 DOP C 1 -2.239 -1.571 3.536 1.00 0.00 C +HETATM 279 X016 DOP C 1 -1.252 -1.978 3.253 1.00 0.00 H +HETATM 280 X017 DOP C 1 -2.759 -1.404 2.578 1.00 0.00 H +HETATM 281 X018 DOP C 1 -2.189 -0.124 4.133 1.00 0.00 C +HETATM 282 X019 DOP C 1 -3.199 0.287 4.311 1.00 0.00 H +HETATM 283 X020 DOP C 1 -1.811 -0.036 5.125 1.00 0.00 H +HETATM 284 X021 DOP C 1 -1.354 0.667 3.206 1.00 0.00 C +HETATM 285 X022 DOP C 1 -1.081 0.114 2.249 1.00 0.00 H +HETATM 286 X023 DOP C 1 -1.037 1.898 3.350 1.00 0.00 C +HETATM 287 X024 DOP C 1 -0.445 2.364 2.627 1.00 0.00 H +HETATM 288 X025 DOP C 1 -1.454 2.859 4.449 1.00 0.00 C +HETATM 289 X026 DOP C 1 -2.514 2.924 4.496 1.00 0.00 H +HETATM 290 X027 DOP C 1 -0.998 2.409 5.350 1.00 0.00 H +HETATM 291 X028 DOP C 1 -1.020 4.252 4.373 1.00 0.00 C +HETATM 292 X029 DOP C 1 -1.247 4.617 3.371 1.00 0.00 H +HETATM 293 X030 DOP C 1 -1.639 4.878 5.002 1.00 0.00 H +HETATM 294 X031 DOP C 1 0.472 4.574 4.519 1.00 0.00 C +HETATM 295 X032 DOP C 1 0.760 4.027 5.402 1.00 0.00 H +HETATM 296 X033 DOP C 1 0.910 4.223 3.610 1.00 0.00 H +HETATM 297 X034 DOP C 1 0.836 6.036 4.677 1.00 0.00 C +HETATM 298 X035 DOP C 1 0.551 6.474 3.694 1.00 0.00 H +HETATM 299 X036 DOP C 1 0.228 6.551 5.483 1.00 0.00 H +HETATM 300 X037 DOP C 1 2.325 6.407 4.777 1.00 0.00 C +HETATM 301 X038 DOP C 1 2.772 6.103 5.779 1.00 0.00 H +HETATM 302 X039 DOP C 1 2.784 5.814 4.007 1.00 0.00 H +HETATM 303 X040 DOP C 1 2.550 7.893 4.486 1.00 0.00 C +HETATM 304 X041 DOP C 1 1.871 8.474 5.043 1.00 0.00 H +HETATM 305 X042 DOP C 1 3.534 8.307 4.800 1.00 0.00 H +HETATM 306 X043 DOP C 1 2.459 8.233 3.007 1.00 0.00 C +HETATM 307 X044 DOP C 1 1.997 7.412 2.602 1.00 0.00 H +HETATM 308 X045 DOP C 1 1.862 9.131 2.809 1.00 0.00 H +HETATM 309 X046 DOP C 1 3.826 8.481 2.301 1.00 0.00 C +HETATM 310 X047 DOP C 1 4.507 7.693 2.304 1.00 0.00 H +HETATM 311 X048 DOP C 1 4.328 9.315 2.699 1.00 0.00 H +HETATM 312 X049 DOP C 1 3.667 8.783 1.279 1.00 0.00 H +HETATM 313 X050 DOP C 1 -3.366 -6.971 2.551 1.00 0.00 C +HETATM 314 X051 DOP C 1 -3.562 -8.129 2.703 1.00 0.00 O +HETATM 315 X052 DOP C 1 -3.551 -6.261 1.375 1.00 0.00 O +HETATM 316 X053 DOP C 1 -3.119 -4.954 1.209 1.00 0.00 C +HETATM 317 X054 DOP C 1 -2.124 -4.861 1.573 1.00 0.00 H +HETATM 318 X055 DOP C 1 -3.659 -4.284 1.873 1.00 0.00 H +HETATM 319 X056 DOP C 1 -3.178 -4.466 -0.238 1.00 0.00 C +HETATM 320 X057 DOP C 1 -4.183 -4.770 -0.569 1.00 0.00 H +HETATM 321 X058 DOP C 1 -2.247 -5.062 -1.272 1.00 0.00 C +HETATM 322 X059 DOP C 1 -1.966 -6.053 -0.960 1.00 0.00 H +HETATM 323 X060 DOP C 1 -1.353 -4.578 -1.267 1.00 0.00 H +HETATM 324 X061 DOP C 1 -2.908 -4.994 -2.480 1.00 0.00 O +HETATM 325 X062 DOP C 1 -2.253 -5.463 -3.817 1.00 0.00 P +HETATM 326 X063 DOP C 1 -1.968 -4.100 -4.733 1.00 0.00 O +HETATM 327 X064 DOP C 1 -0.898 -3.962 -5.649 1.00 0.00 C +HETATM 328 X065 DOP C 1 0.038 -4.168 -5.175 1.00 0.00 H +HETATM 329 X066 DOP C 1 -0.916 -2.942 -6.103 1.00 0.00 H +HETATM 330 X067 DOP C 1 -1.068 -4.903 -6.858 1.00 0.00 C +HETATM 331 X068 DOP C 1 -1.974 -4.688 -7.362 1.00 0.00 H +HETATM 332 X069 DOP C 1 -1.229 -6.340 -6.412 1.00 0.00 N +HETATM 333 X070 DOP C 1 -0.778 -6.464 -5.427 1.00 0.00 H +HETATM 334 X071 DOP C 1 -2.240 -6.474 -6.087 1.00 0.00 H +HETATM 335 X072 DOP C 1 -0.913 -7.069 -7.065 1.00 0.00 H +HETATM 336 X073 DOP C 1 -0.011 -4.808 -7.922 1.00 0.00 C +HETATM 337 X074 DOP C 1 -3.193 -6.250 -4.601 1.00 0.00 O +HETATM 338 X075 DOP C 1 -0.921 -6.091 -3.589 1.00 0.00 O +HETATM 339 X076 DOP C 1 -3.136 -3.028 -0.388 1.00 0.00 O +HETATM 340 X077 DOP C 1 -2.030 -2.392 0.071 1.00 0.00 C +HETATM 341 X078 DOP C 1 -1.093 -2.969 0.655 1.00 0.00 O +HETATM 342 X079 DOP C 1 0.631 -3.842 -8.015 1.00 0.00 O +HETATM 343 X080 DOP C 1 0.274 -5.938 -8.355 1.00 0.00 O +HETATM 344 X081 DOP C 1 -2.105 -0.875 -0.161 1.00 0.00 C +HETATM 345 X082 DOP C 1 -2.324 -0.321 0.728 1.00 0.00 H +HETATM 346 X083 DOP C 1 -2.950 -0.698 -0.813 1.00 0.00 H +HETATM 347 X084 DOP C 1 -0.742 -0.314 -0.583 1.00 0.00 C +HETATM 348 X085 DOP C 1 -0.521 -0.758 -1.537 1.00 0.00 H +HETATM 349 X086 DOP C 1 0.031 -0.705 0.064 1.00 0.00 H +HETATM 350 X087 DOP C 1 -0.539 1.196 -0.546 1.00 0.00 C +HETATM 351 X088 DOP C 1 -0.619 1.401 0.529 1.00 0.00 H +HETATM 352 X089 DOP C 1 0.471 1.353 -0.889 1.00 0.00 H +HETATM 353 X090 DOP C 1 -1.621 2.063 -1.260 1.00 0.00 C +HETATM 354 X091 DOP C 1 -2.128 1.502 -2.069 1.00 0.00 H +HETATM 355 X092 DOP C 1 -1.167 2.875 -1.801 1.00 0.00 H +HETATM 356 X093 DOP C 1 -2.602 2.703 -0.332 1.00 0.00 C +HETATM 357 X094 DOP C 1 -3.543 2.953 -0.829 1.00 0.00 H +HETATM 358 X095 DOP C 1 -2.979 1.950 0.337 1.00 0.00 H +HETATM 359 X096 DOP C 1 -2.020 3.749 0.698 1.00 0.00 C +HETATM 360 X097 DOP C 1 -2.633 3.815 1.562 1.00 0.00 H +HETATM 361 X098 DOP C 1 -1.010 3.497 0.951 1.00 0.00 H +HETATM 362 X099 DOP C 1 -1.816 5.198 0.210 1.00 0.00 C +HETATM 363 X100 DOP C 1 -1.111 5.755 0.710 1.00 0.00 H +HETATM 364 X101 DOP C 1 -1.558 5.177 -0.835 1.00 0.00 H +HETATM 365 X102 DOP C 1 -3.119 5.897 0.230 1.00 0.00 C +HETATM 366 X103 DOP C 1 -3.853 5.601 -0.514 1.00 0.00 H +HETATM 367 X104 DOP C 1 -3.619 6.889 1.087 1.00 0.00 C +HETATM 368 X105 DOP C 1 -4.611 7.265 0.919 1.00 0.00 H +HETATM 369 X106 DOP C 1 -2.788 7.578 2.115 1.00 0.00 C +HETATM 370 X107 DOP C 1 -3.425 7.564 3.001 1.00 0.00 H +HETATM 371 X108 DOP C 1 -1.824 7.035 2.337 1.00 0.00 H +HETATM 372 X109 DOP C 1 -2.526 9.028 1.777 1.00 0.00 C +HETATM 373 X110 DOP C 1 -3.500 9.499 1.574 1.00 0.00 H +HETATM 374 X111 DOP C 1 -2.034 9.537 2.557 1.00 0.00 H +HETATM 375 X112 DOP C 1 -1.584 9.211 0.552 1.00 0.00 C +HETATM 376 X113 DOP C 1 -2.016 8.559 -0.225 1.00 0.00 H +HETATM 377 X114 DOP C 1 -1.683 10.228 0.123 1.00 0.00 H +HETATM 378 X115 DOP C 1 -0.126 8.920 0.826 1.00 0.00 C +HETATM 379 X116 DOP C 1 0.437 9.689 1.227 1.00 0.00 H +HETATM 380 X117 DOP C 1 -0.092 8.121 1.580 1.00 0.00 H +HETATM 381 X118 DOP C 1 0.626 8.325 -0.416 1.00 0.00 C +HETATM 382 X119 DOP C 1 1.522 7.802 -0.022 1.00 0.00 H +HETATM 383 X120 DOP C 1 -0.067 7.609 -0.771 1.00 0.00 H +HETATM 384 X121 DOP C 1 0.943 9.302 -1.609 1.00 0.00 C +HETATM 385 X122 DOP C 1 0.075 9.893 -2.004 1.00 0.00 H +HETATM 386 X123 DOP C 1 1.593 10.074 -1.358 1.00 0.00 H +HETATM 387 X124 DOP C 1 1.516 8.558 -2.780 1.00 0.00 C +HETATM 388 X125 DOP C 1 0.930 7.733 -3.163 1.00 0.00 H +HETATM 389 X126 DOP C 1 1.353 9.099 -3.744 1.00 0.00 H +HETATM 390 X127 DOP C 1 2.949 7.940 -2.541 1.00 0.00 C +HETATM 391 X128 DOP C 1 2.901 7.406 -1.551 1.00 0.00 H +HETATM 392 X129 DOP C 1 3.795 8.571 -2.635 1.00 0.00 H +HETATM 393 X130 DOP C 1 3.128 7.243 -3.459 1.00 0.00 H +TER 394 DOP C 1 +HETATM 395 X000 DPP D 1 4.366 1.364 -8.374 1.00 0.00 C +HETATM 396 X001 DPP D 1 4.503 0.378 -8.770 1.00 0.00 H +HETATM 397 X002 DPP D 1 4.485 1.366 -7.269 1.00 0.00 H +HETATM 398 X003 DPP D 1 5.221 1.902 -8.825 1.00 0.00 H +HETATM 399 X004 DPP D 1 3.111 2.221 -8.694 1.00 0.00 C +HETATM 400 X005 DPP D 1 2.250 1.748 -8.355 1.00 0.00 H +HETATM 401 X006 DPP D 1 2.904 2.201 -9.776 1.00 0.00 H +HETATM 402 X007 DPP D 1 3.176 3.692 -8.134 1.00 0.00 C +HETATM 403 X008 DPP D 1 3.900 4.294 -8.604 1.00 0.00 H +HETATM 404 X009 DPP D 1 3.466 3.478 -7.039 1.00 0.00 H +HETATM 405 X010 DPP D 1 1.904 4.485 -8.207 1.00 0.00 C +HETATM 406 X011 DPP D 1 1.061 3.867 -8.530 1.00 0.00 H +HETATM 407 X012 DPP D 1 1.857 5.206 -9.034 1.00 0.00 H +HETATM 408 X013 DPP D 1 1.504 5.089 -6.953 1.00 0.00 C +HETATM 409 X014 DPP D 1 0.658 5.694 -7.173 1.00 0.00 H +HETATM 410 X015 DPP D 1 2.270 5.823 -6.690 1.00 0.00 H +HETATM 411 X016 DPP D 1 1.297 4.152 -5.671 1.00 0.00 C +HETATM 412 X017 DPP D 1 2.043 3.357 -5.726 1.00 0.00 H +HETATM 413 X018 DPP D 1 0.433 3.544 -5.728 1.00 0.00 H +HETATM 414 X019 DPP D 1 1.520 4.776 -4.309 1.00 0.00 C +HETATM 415 X020 DPP D 1 0.846 5.614 -4.015 1.00 0.00 H +HETATM 416 X021 DPP D 1 2.534 5.245 -4.303 1.00 0.00 H +HETATM 417 X022 DPP D 1 1.420 3.816 -3.142 1.00 0.00 C +HETATM 418 X023 DPP D 1 1.756 2.844 -3.517 1.00 0.00 H +HETATM 419 X024 DPP D 1 0.407 3.493 -2.820 1.00 0.00 H +HETATM 420 X025 DPP D 1 2.150 4.169 -1.862 1.00 0.00 C +HETATM 421 X026 DPP D 1 2.799 5.014 -2.156 1.00 0.00 H +HETATM 422 X027 DPP D 1 2.791 3.311 -1.529 1.00 0.00 H +HETATM 423 X028 DPP D 1 1.262 4.854 -0.779 1.00 0.00 C +HETATM 424 X029 DPP D 1 0.426 4.237 -0.478 1.00 0.00 H +HETATM 425 X030 DPP D 1 0.705 5.736 -1.088 1.00 0.00 H +HETATM 426 X031 DPP D 1 1.977 5.270 0.562 1.00 0.00 C +HETATM 427 X032 DPP D 1 1.142 5.749 1.100 1.00 0.00 H +HETATM 428 X033 DPP D 1 2.809 6.002 0.325 1.00 0.00 H +HETATM 429 X034 DPP D 1 2.654 4.122 1.317 1.00 0.00 C +HETATM 430 X035 DPP D 1 2.603 4.441 2.385 1.00 0.00 H +HETATM 431 X036 DPP D 1 3.731 3.983 1.144 1.00 0.00 H +HETATM 432 X037 DPP D 1 2.057 2.700 1.189 1.00 0.00 C +HETATM 433 X038 DPP D 1 2.096 2.326 0.107 1.00 0.00 H +HETATM 434 X039 DPP D 1 1.061 2.600 1.560 1.00 0.00 H +HETATM 435 X040 DPP D 1 2.934 1.698 1.889 1.00 0.00 C +HETATM 436 X041 DPP D 1 3.489 2.164 2.634 1.00 0.00 H +HETATM 437 X042 DPP D 1 3.661 1.370 1.127 1.00 0.00 H +HETATM 438 X043 DPP D 1 2.159 0.526 2.432 1.00 0.00 C +HETATM 439 X044 DPP D 1 1.298 0.231 1.918 1.00 0.00 H +HETATM 440 X045 DPP D 1 2.798 -0.331 2.375 1.00 0.00 H +HETATM 441 X046 DPP D 1 1.667 0.794 3.836 1.00 0.00 C +HETATM 442 X047 DPP D 1 1.553 1.937 4.316 1.00 0.00 O +HETATM 443 X048 DPP D 1 1.300 -0.327 4.580 1.00 0.00 O +HETATM 444 X049 DPP D 1 1.465 -1.690 4.228 1.00 0.00 C +HETATM 445 X050 DPP D 1 2.363 -1.842 3.570 1.00 0.00 H +HETATM 446 X051 DPP D 1 0.635 -2.126 3.558 1.00 0.00 H +HETATM 447 X052 DPP D 1 1.713 -2.685 5.417 1.00 0.00 C +HETATM 448 X053 DPP D 1 2.829 -2.887 5.612 1.00 0.00 H +HETATM 449 X054 DPP D 1 1.075 -2.188 6.646 1.00 0.00 C +HETATM 450 X055 DPP D 1 0.483 -1.291 6.374 1.00 0.00 H +HETATM 451 X056 DPP D 1 0.374 -2.986 6.929 1.00 0.00 H +HETATM 452 X057 DPP D 1 2.011 -1.807 7.648 1.00 0.00 O +HETATM 453 X058 DPP D 1 1.494 -1.481 9.154 1.00 0.00 P +HETATM 454 X059 DPP D 1 0.761 -2.752 9.696 1.00 0.00 O +HETATM 455 X060 DPP D 1 1.439 -2.750 10.420 1.00 0.00 H +HETATM 456 X061 DPP D 1 2.553 -1.595 10.156 1.00 0.00 O +HETATM 457 X062 DPP D 1 0.653 -0.293 9.163 1.00 0.00 O +HETATM 458 X063 DPP D 1 1.167 -3.925 5.027 1.00 0.00 O +HETATM 459 X064 DPP D 1 2.021 -4.786 4.408 1.00 0.00 C +HETATM 460 X065 DPP D 1 3.251 -4.760 4.444 1.00 0.00 O +HETATM 461 X066 DPP D 1 0.314 -5.601 7.548 1.00 0.00 C +HETATM 462 X067 DPP D 1 -0.110 -5.175 6.658 1.00 0.00 H +HETATM 463 X068 DPP D 1 1.156 -4.950 7.709 1.00 0.00 H +HETATM 464 X069 DPP D 1 -0.528 -5.462 8.237 1.00 0.00 H +HETATM 465 X070 DPP D 1 0.649 -7.048 7.293 1.00 0.00 C +HETATM 466 X071 DPP D 1 0.672 -7.643 8.191 1.00 0.00 H +HETATM 467 X072 DPP D 1 1.655 -7.133 6.868 1.00 0.00 H +HETATM 468 X073 DPP D 1 -0.483 -7.754 6.516 1.00 0.00 C +HETATM 469 X074 DPP D 1 -0.662 -7.176 5.681 1.00 0.00 H +HETATM 470 X075 DPP D 1 -1.376 -7.683 7.084 1.00 0.00 H +HETATM 471 X076 DPP D 1 -0.238 -9.153 5.965 1.00 0.00 C +HETATM 472 X077 DPP D 1 -1.176 -9.683 5.833 1.00 0.00 H +HETATM 473 X078 DPP D 1 0.410 -9.745 6.615 1.00 0.00 H +HETATM 474 X079 DPP D 1 0.453 -9.157 4.580 1.00 0.00 C +HETATM 475 X080 DPP D 1 1.431 -8.899 4.724 1.00 0.00 H +HETATM 476 X081 DPP D 1 0.155 -8.426 3.914 1.00 0.00 H +HETATM 477 X082 DPP D 1 0.539 -10.498 3.826 1.00 0.00 C +HETATM 478 X083 DPP D 1 -0.364 -11.080 3.898 1.00 0.00 H +HETATM 479 X084 DPP D 1 1.250 -11.009 4.457 1.00 0.00 H +HETATM 480 X085 DPP D 1 1.228 -10.461 2.366 1.00 0.00 C +HETATM 481 X086 DPP D 1 1.894 -11.337 2.163 1.00 0.00 H +HETATM 482 X087 DPP D 1 1.954 -9.611 2.246 1.00 0.00 H +HETATM 483 X088 DPP D 1 0.278 -10.640 1.201 1.00 0.00 C +HETATM 484 X089 DPP D 1 -0.142 -11.664 1.132 1.00 0.00 H +HETATM 485 X090 DPP D 1 0.927 -10.561 0.350 1.00 0.00 H +HETATM 486 X091 DPP D 1 -0.803 -9.536 1.104 1.00 0.00 C +HETATM 487 X092 DPP D 1 -0.670 -8.886 1.912 1.00 0.00 H +HETATM 488 X093 DPP D 1 -1.729 -10.011 1.221 1.00 0.00 H +HETATM 489 X094 DPP D 1 -0.753 -8.555 -0.108 1.00 0.00 C +HETATM 490 X095 DPP D 1 -1.559 -7.820 0.042 1.00 0.00 H +HETATM 491 X096 DPP D 1 -1.091 -9.213 -0.963 1.00 0.00 H +HETATM 492 X097 DPP D 1 0.560 -7.782 -0.502 1.00 0.00 C +HETATM 493 X098 DPP D 1 0.323 -7.038 -1.306 1.00 0.00 H +HETATM 494 X099 DPP D 1 1.209 -8.494 -0.995 1.00 0.00 H +HETATM 495 X100 DPP D 1 1.242 -7.012 0.574 1.00 0.00 C +HETATM 496 X101 DPP D 1 2.095 -6.635 0.025 1.00 0.00 H +HETATM 497 X102 DPP D 1 1.617 -7.672 1.297 1.00 0.00 H +HETATM 498 X103 DPP D 1 0.266 -6.022 1.177 1.00 0.00 C +HETATM 499 X104 DPP D 1 -0.516 -6.592 1.569 1.00 0.00 H +HETATM 500 X105 DPP D 1 -0.194 -5.406 0.466 1.00 0.00 H +HETATM 501 X106 DPP D 1 0.883 -5.028 2.216 1.00 0.00 C +HETATM 502 X107 DPP D 1 0.253 -4.135 2.521 1.00 0.00 H +HETATM 503 X108 DPP D 1 1.780 -4.637 1.834 1.00 0.00 H +HETATM 504 X109 DPP D 1 1.260 -5.763 3.455 1.00 0.00 C +HETATM 505 X110 DPP D 1 2.019 -6.510 3.262 1.00 0.00 H +HETATM 506 X111 DPP D 1 0.387 -6.180 3.945 1.00 0.00 H +TER 507 DPP D 1 +HETATM 508 X000 DPP E 1 4.143 -3.567 -9.353 1.00 0.00 C +HETATM 509 X001 DPP E 1 4.174 -3.098 -10.378 1.00 0.00 H +HETATM 510 X002 DPP E 1 3.420 -4.388 -9.394 1.00 0.00 H +HETATM 511 X003 DPP E 1 5.014 -4.180 -9.259 1.00 0.00 H +HETATM 512 X004 DPP E 1 3.837 -2.528 -8.330 1.00 0.00 C +HETATM 513 X005 DPP E 1 2.844 -2.203 -8.511 1.00 0.00 H +HETATM 514 X006 DPP E 1 4.476 -1.678 -8.508 1.00 0.00 H +HETATM 515 X007 DPP E 1 4.000 -2.995 -6.915 1.00 0.00 C +HETATM 516 X008 DPP E 1 4.829 -3.724 -6.986 1.00 0.00 H +HETATM 517 X009 DPP E 1 3.204 -3.677 -6.632 1.00 0.00 H +HETATM 518 X010 DPP E 1 4.138 -1.804 -5.951 1.00 0.00 C +HETATM 519 X011 DPP E 1 5.034 -1.236 -6.194 1.00 0.00 H +HETATM 520 X012 DPP E 1 4.468 -2.144 -4.943 1.00 0.00 H +HETATM 521 X013 DPP E 1 2.862 -0.979 -5.687 1.00 0.00 C +HETATM 522 X014 DPP E 1 2.075 -1.663 -5.446 1.00 0.00 H +HETATM 523 X015 DPP E 1 2.611 -0.281 -6.456 1.00 0.00 H +HETATM 524 X016 DPP E 1 2.866 -0.221 -4.334 1.00 0.00 C +HETATM 525 X017 DPP E 1 3.051 -1.047 -3.655 1.00 0.00 H +HETATM 526 X018 DPP E 1 1.933 0.135 -3.993 1.00 0.00 H +HETATM 527 X019 DPP E 1 3.867 0.986 -4.252 1.00 0.00 C +HETATM 528 X020 DPP E 1 3.421 1.740 -4.912 1.00 0.00 H +HETATM 529 X021 DPP E 1 4.838 0.756 -4.639 1.00 0.00 H +HETATM 530 X022 DPP E 1 3.997 1.620 -2.873 1.00 0.00 C +HETATM 531 X023 DPP E 1 2.998 1.512 -2.431 1.00 0.00 H +HETATM 532 X024 DPP E 1 4.180 2.708 -2.985 1.00 0.00 H +HETATM 533 X025 DPP E 1 5.216 1.140 -2.021 1.00 0.00 C +HETATM 534 X026 DPP E 1 5.395 1.876 -1.217 1.00 0.00 H +HETATM 535 X027 DPP E 1 6.125 1.077 -2.554 1.00 0.00 H +HETATM 536 X028 DPP E 1 4.903 -0.079 -1.232 1.00 0.00 C +HETATM 537 X029 DPP E 1 3.886 -0.002 -0.786 1.00 0.00 H +HETATM 538 X030 DPP E 1 5.630 -0.170 -0.412 1.00 0.00 H +HETATM 539 X031 DPP E 1 5.059 -1.349 -2.034 1.00 0.00 C +HETATM 540 X032 DPP E 1 5.039 -1.153 -3.065 1.00 0.00 H +HETATM 541 X033 DPP E 1 4.210 -1.996 -1.853 1.00 0.00 H +HETATM 542 X034 DPP E 1 6.271 -2.188 -1.707 1.00 0.00 C +HETATM 543 X035 DPP E 1 6.134 -2.537 -0.661 1.00 0.00 H +HETATM 544 X036 DPP E 1 7.223 -1.630 -1.609 1.00 0.00 H +HETATM 545 X037 DPP E 1 6.365 -3.444 -2.485 1.00 0.00 C +HETATM 546 X038 DPP E 1 6.419 -3.136 -3.554 1.00 0.00 H +HETATM 547 X039 DPP E 1 5.478 -4.021 -2.448 1.00 0.00 H +HETATM 548 X040 DPP E 1 7.507 -4.395 -2.108 1.00 0.00 C +HETATM 549 X041 DPP E 1 8.517 -3.972 -2.458 1.00 0.00 H +HETATM 550 X042 DPP E 1 7.473 -5.417 -2.682 1.00 0.00 H +HETATM 551 X043 DPP E 1 7.683 -4.798 -0.737 1.00 0.00 C +HETATM 552 X044 DPP E 1 8.251 -5.737 -0.653 1.00 0.00 H +HETATM 553 X045 DPP E 1 8.235 -4.007 -0.280 1.00 0.00 H +HETATM 554 X046 DPP E 1 6.358 -4.980 -0.033 1.00 0.00 C +HETATM 555 X047 DPP E 1 5.537 -5.868 -0.403 1.00 0.00 O +HETATM 556 X048 DPP E 1 6.280 -4.233 1.087 1.00 0.00 O +HETATM 557 X049 DPP E 1 5.075 -4.469 1.897 1.00 0.00 C +HETATM 558 X050 DPP E 1 5.363 -4.607 2.967 1.00 0.00 H +HETATM 559 X051 DPP E 1 4.555 -5.418 1.667 1.00 0.00 H +HETATM 560 X052 DPP E 1 4.196 -3.221 1.742 1.00 0.00 C +HETATM 561 X053 DPP E 1 3.429 -3.318 2.485 1.00 0.00 H +HETATM 562 X054 DPP E 1 5.070 -1.934 2.058 1.00 0.00 C +HETATM 563 X055 DPP E 1 5.028 -1.158 1.352 1.00 0.00 H +HETATM 564 X056 DPP E 1 6.150 -2.259 2.056 1.00 0.00 H +HETATM 565 X057 DPP E 1 4.668 -1.366 3.319 1.00 0.00 O +HETATM 566 X058 DPP E 1 5.524 -0.285 4.061 1.00 0.00 P +HETATM 567 X059 DPP E 1 4.584 0.849 4.701 1.00 0.00 O +HETATM 568 X060 DPP E 1 4.130 0.589 6.007 1.00 0.00 C +HETATM 569 X061 DPP E 1 4.932 0.110 6.591 1.00 0.00 H +HETATM 570 X062 DPP E 1 3.341 -0.142 5.978 1.00 0.00 H +HETATM 571 X063 DPP E 1 3.692 1.909 6.580 1.00 0.00 C +HETATM 572 X064 DPP E 1 3.347 2.326 5.658 1.00 0.00 H +HETATM 573 X065 DPP E 1 4.527 2.513 7.007 1.00 0.00 H +HETATM 574 X066 DPP E 1 2.628 2.218 7.621 1.00 0.00 N +HETATM 575 X067 DPP E 1 1.360 1.605 7.206 1.00 0.00 C +HETATM 576 X068 DPP E 1 1.402 0.572 6.800 1.00 0.00 H +HETATM 577 X069 DPP E 1 1.029 2.205 6.343 1.00 0.00 H +HETATM 578 X070 DPP E 1 0.711 1.554 8.097 1.00 0.00 H +HETATM 579 X071 DPP E 1 2.979 1.696 8.945 1.00 0.00 C +HETATM 580 X072 DPP E 1 2.099 1.570 9.618 1.00 0.00 H +HETATM 581 X073 DPP E 1 3.712 2.349 9.457 1.00 0.00 H +HETATM 582 X074 DPP E 1 3.385 0.656 8.836 1.00 0.00 H +HETATM 583 X075 DPP E 1 2.318 3.628 7.730 1.00 0.00 C +HETATM 584 X076 DPP E 1 3.186 4.106 8.217 1.00 0.00 H +HETATM 585 X077 DPP E 1 1.425 3.645 8.346 1.00 0.00 H +HETATM 586 X078 DPP E 1 2.216 4.003 6.713 1.00 0.00 H +HETATM 587 X079 DPP E 1 6.417 0.416 3.095 1.00 0.00 O +HETATM 588 X080 DPP E 1 6.236 -0.909 5.164 1.00 0.00 O +HETATM 589 X081 DPP E 1 3.509 -3.186 0.472 1.00 0.00 O +HETATM 590 X082 DPP E 1 2.298 -2.673 0.372 1.00 0.00 C +HETATM 591 X083 DPP E 1 1.741 -2.131 1.287 1.00 0.00 O 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1.00 0.00 H +HETATM 610 X102 DPP E 1 5.738 -9.283 -0.654 1.00 0.00 H +HETATM 611 X103 DPP E 1 4.097 -9.395 -2.120 1.00 0.00 C +HETATM 612 X104 DPP E 1 3.102 -9.803 -2.236 1.00 0.00 H +HETATM 613 X105 DPP E 1 4.701 -10.000 -2.877 1.00 0.00 H +HETATM 614 X106 DPP E 1 3.974 -8.027 -2.690 1.00 0.00 C +HETATM 615 X107 DPP E 1 4.884 -7.461 -2.486 1.00 0.00 H +HETATM 616 X108 DPP E 1 3.250 -7.416 -2.159 1.00 0.00 H +HETATM 617 X109 DPP E 1 3.580 -7.889 -4.152 1.00 0.00 C +HETATM 618 X110 DPP E 1 2.555 -7.948 -4.213 1.00 0.00 H +HETATM 619 X111 DPP E 1 3.945 -8.782 -4.717 1.00 0.00 H +HETATM 620 X112 DPP E 1 4.112 -6.599 -4.872 1.00 0.00 C +HETATM 621 X113 DPP E 1 3.749 -6.638 -5.888 1.00 0.00 H +HETATM 622 X114 DPP E 1 5.245 -6.718 -4.926 1.00 0.00 H +HETATM 623 X115 DPP E 1 3.736 -5.301 -4.171 1.00 0.00 C +HETATM 624 X116 DPP E 1 4.310 -4.495 -4.675 1.00 0.00 H +HETATM 625 X117 DPP E 1 4.127 -5.268 -3.147 1.00 0.00 H +HETATM 626 X118 DPP E 1 2.238 -4.993 -4.134 1.00 0.00 C +HETATM 627 X119 DPP E 1 1.546 -5.819 -4.037 1.00 0.00 H +HETATM 628 X120 DPP E 1 2.145 -4.673 -5.230 1.00 0.00 H +HETATM 629 X121 DPP E 1 1.765 -3.908 -3.196 1.00 0.00 C +HETATM 630 X122 DPP E 1 0.686 -3.900 -3.161 1.00 0.00 H +HETATM 631 X123 DPP E 1 2.015 -2.940 -3.640 1.00 0.00 H +HETATM 632 X124 DPP E 1 2.243 -3.981 -1.790 1.00 0.00 C +HETATM 633 X125 DPP E 1 3.299 -4.206 -1.707 1.00 0.00 H +HETATM 634 X126 DPP E 1 1.866 -4.953 -1.379 1.00 0.00 H +HETATM 635 X127 DPP E 1 1.747 -2.770 -0.999 1.00 0.00 C +HETATM 636 X128 DPP E 1 0.638 -2.861 -0.836 1.00 0.00 H +HETATM 637 X129 DPP E 1 1.960 -1.883 -1.600 1.00 0.00 H +TER 638 DPP E 1 +HETATM 639 X000 DPP F 1 5.250 5.828 -4.847 1.00 0.00 C +HETATM 640 X001 DPP F 1 4.774 5.988 -3.907 1.00 0.00 H +HETATM 641 X002 DPP F 1 4.683 5.726 -5.819 1.00 0.00 H +HETATM 642 X003 DPP F 1 5.798 6.760 -5.031 1.00 0.00 H +HETATM 643 X004 DPP F 1 6.287 4.711 -4.673 1.00 0.00 C +HETATM 644 X005 DPP F 1 5.823 3.856 -4.311 1.00 0.00 H +HETATM 645 X006 DPP F 1 7.016 5.161 -3.935 1.00 0.00 H +HETATM 646 X007 DPP F 1 7.065 4.358 -5.978 1.00 0.00 C +HETATM 647 X008 DPP F 1 7.642 5.294 -6.228 1.00 0.00 H +HETATM 648 X009 DPP F 1 6.404 4.217 -6.814 1.00 0.00 H +HETATM 649 X010 DPP F 1 7.946 3.150 -5.849 1.00 0.00 C +HETATM 650 X011 DPP F 1 8.534 3.591 -5.052 1.00 0.00 H +HETATM 651 X012 DPP F 1 8.349 2.989 -6.889 1.00 0.00 H +HETATM 652 X013 DPP F 1 7.175 1.832 -5.431 1.00 0.00 C +HETATM 653 X014 DPP F 1 6.458 1.389 -6.244 1.00 0.00 H +HETATM 654 X015 DPP F 1 6.505 2.055 -4.637 1.00 0.00 H +HETATM 655 X016 DPP F 1 8.060 0.623 -5.190 1.00 0.00 C +HETATM 656 X017 DPP F 1 8.333 0.122 -6.105 1.00 0.00 H +HETATM 657 X018 DPP F 1 7.394 -0.112 -4.759 1.00 0.00 H +HETATM 658 X019 DPP F 1 9.405 0.952 -4.550 1.00 0.00 C +HETATM 659 X020 DPP F 1 9.344 1.896 -4.042 1.00 0.00 H +HETATM 660 X021 DPP F 1 10.063 1.192 -5.349 1.00 0.00 H +HETATM 661 X022 DPP F 1 10.018 -0.202 -3.726 1.00 0.00 C +HETATM 662 X023 DPP F 1 9.926 -1.007 -4.447 1.00 0.00 H +HETATM 663 X024 DPP F 1 9.475 -0.410 -2.933 1.00 0.00 H +HETATM 664 X025 DPP F 1 11.529 -0.082 -3.345 1.00 0.00 C +HETATM 665 X026 DPP F 1 12.015 0.236 -4.263 1.00 0.00 H +HETATM 666 X027 DPP F 1 11.856 -0.995 -2.915 1.00 0.00 H +HETATM 667 X028 DPP F 1 11.736 1.099 -2.338 1.00 0.00 C +HETATM 668 X029 DPP F 1 10.755 1.579 -2.158 1.00 0.00 H +HETATM 669 X030 DPP F 1 12.337 1.921 -2.754 1.00 0.00 H +HETATM 670 X031 DPP F 1 12.308 0.614 -0.988 1.00 0.00 C +HETATM 671 X032 DPP F 1 13.168 0.007 -1.319 1.00 0.00 H +HETATM 672 X033 DPP F 1 11.615 -0.047 -0.494 1.00 0.00 H +HETATM 673 X034 DPP F 1 12.771 1.633 0.048 1.00 0.00 C +HETATM 674 X035 DPP F 1 13.555 2.202 -0.397 1.00 0.00 H +HETATM 675 X036 DPP F 1 13.106 1.116 0.896 1.00 0.00 H +HETATM 676 X037 DPP F 1 11.545 2.415 0.527 1.00 0.00 C +HETATM 677 X038 DPP F 1 10.733 1.691 0.623 1.00 0.00 H +HETATM 678 X039 DPP F 1 11.121 3.140 -0.221 1.00 0.00 H +HETATM 679 X040 DPP F 1 11.694 2.962 1.901 1.00 0.00 C +HETATM 680 X041 DPP F 1 12.652 3.414 1.919 1.00 0.00 H +HETATM 681 X042 DPP F 1 11.806 2.082 2.524 1.00 0.00 H +HETATM 682 X043 DPP F 1 10.648 4.076 2.301 1.00 0.00 C +HETATM 683 X044 DPP F 1 11.075 4.598 3.214 1.00 0.00 H +HETATM 684 X045 DPP F 1 10.545 4.765 1.521 1.00 0.00 H +HETATM 685 X046 DPP F 1 9.367 3.433 2.633 1.00 0.00 C +HETATM 686 X047 DPP F 1 9.363 2.454 3.376 1.00 0.00 O +HETATM 687 X048 DPP F 1 8.276 4.024 2.050 1.00 0.00 O +HETATM 688 X049 DPP F 1 6.918 3.724 2.444 1.00 0.00 C +HETATM 689 X050 DPP F 1 6.882 2.898 3.165 1.00 0.00 H +HETATM 690 X051 DPP F 1 6.388 3.332 1.563 1.00 0.00 H +HETATM 691 X052 DPP F 1 6.279 4.989 2.960 1.00 0.00 C +HETATM 692 X053 DPP F 1 7.056 5.540 3.457 1.00 0.00 H +HETATM 693 X054 DPP F 1 5.111 4.731 3.946 1.00 0.00 C +HETATM 694 X055 DPP F 1 4.302 4.128 3.549 1.00 0.00 H +HETATM 695 X056 DPP F 1 4.625 5.574 4.466 1.00 0.00 H +HETATM 696 X057 DPP F 1 5.659 4.007 5.027 1.00 0.00 O +HETATM 697 X058 DPP F 1 6.524 4.638 6.176 1.00 0.00 P +HETATM 698 X059 DPP F 1 6.353 3.477 7.267 1.00 0.00 O +HETATM 699 X060 DPP F 1 7.471 2.606 7.566 1.00 0.00 C +HETATM 700 X061 DPP F 1 7.220 2.294 8.606 1.00 0.00 H +HETATM 701 X062 DPP F 1 8.441 3.198 7.561 1.00 0.00 H +HETATM 702 X063 DPP F 1 7.605 1.411 6.582 1.00 0.00 C +HETATM 703 X064 DPP F 1 8.539 0.903 6.835 1.00 0.00 H +HETATM 704 X065 DPP F 1 6.784 0.783 6.815 1.00 0.00 H +HETATM 705 X066 DPP F 1 7.615 1.716 5.132 1.00 0.00 N +HETATM 706 X067 DPP F 1 8.468 2.377 4.895 1.00 0.00 H +HETATM 707 X068 DPP F 1 7.788 0.944 4.494 1.00 0.00 H +HETATM 708 X069 DPP F 1 6.731 2.087 4.749 1.00 0.00 H +HETATM 709 X070 DPP F 1 5.806 5.838 6.626 1.00 0.00 O +HETATM 710 X071 DPP F 1 7.923 4.735 5.721 1.00 0.00 O +HETATM 711 X072 DPP F 1 5.701 5.626 1.810 1.00 0.00 O +HETATM 712 X073 DPP F 1 6.393 6.410 1.005 1.00 0.00 C +HETATM 713 X074 DPP F 1 7.350 7.010 1.278 1.00 0.00 O +HETATM 714 X075 DPP F 1 5.128 -5.236 6.891 1.00 0.00 C +HETATM 715 X076 DPP F 1 4.050 -5.228 6.834 1.00 0.00 H +HETATM 716 X077 DPP F 1 5.432 -5.379 7.927 1.00 0.00 H +HETATM 717 X078 DPP F 1 5.498 -6.035 6.242 1.00 0.00 H +HETATM 718 X079 DPP F 1 5.661 -3.891 6.335 1.00 0.00 C +HETATM 719 X080 DPP F 1 5.250 -3.200 6.992 1.00 0.00 H +HETATM 720 X081 DPP F 1 5.212 -3.842 5.335 1.00 0.00 H +HETATM 721 X082 DPP F 1 7.123 -3.729 6.099 1.00 0.00 C +HETATM 722 X083 DPP F 1 7.767 -4.403 6.616 1.00 0.00 H +HETATM 723 X084 DPP F 1 7.337 -2.721 6.424 1.00 0.00 H +HETATM 724 X085 DPP F 1 7.516 -3.871 4.624 1.00 0.00 C +HETATM 725 X086 DPP F 1 6.898 -3.085 4.141 1.00 0.00 H +HETATM 726 X087 DPP F 1 7.178 -4.860 4.303 1.00 0.00 H +HETATM 727 X088 DPP F 1 8.937 -3.463 4.305 1.00 0.00 C +HETATM 728 X089 DPP F 1 9.593 -4.257 4.668 1.00 0.00 H +HETATM 729 X090 DPP F 1 9.230 -2.583 4.932 1.00 0.00 H +HETATM 730 X091 DPP F 1 9.149 -3.191 2.849 1.00 0.00 C +HETATM 731 X092 DPP F 1 8.566 -3.881 2.164 1.00 0.00 H +HETATM 732 X093 DPP F 1 10.207 -3.314 2.635 1.00 0.00 H +HETATM 733 X094 DPP F 1 8.877 -1.729 2.525 1.00 0.00 C +HETATM 734 X095 DPP F 1 9.662 -1.184 3.067 1.00 0.00 H +HETATM 735 X096 DPP F 1 7.924 -1.420 2.993 1.00 0.00 H +HETATM 736 X097 DPP F 1 8.895 -1.294 1.052 1.00 0.00 C +HETATM 737 X098 DPP F 1 8.262 -2.015 0.596 1.00 0.00 H +HETATM 738 X099 DPP F 1 9.890 -1.445 0.640 1.00 0.00 H +HETATM 739 X100 DPP F 1 8.304 0.124 0.894 1.00 0.00 C +HETATM 740 X101 DPP F 1 7.199 0.174 1.085 1.00 0.00 H +HETATM 741 X102 DPP F 1 8.729 0.675 1.705 1.00 0.00 H +HETATM 742 X103 DPP F 1 8.530 0.766 -0.476 1.00 0.00 C +HETATM 743 X104 DPP F 1 7.947 0.346 -1.311 1.00 0.00 H +HETATM 744 X105 DPP F 1 9.552 0.760 -0.720 1.00 0.00 H +HETATM 745 X106 DPP F 1 8.108 2.179 -0.409 1.00 0.00 C +HETATM 746 X107 DPP F 1 8.809 2.629 0.170 1.00 0.00 H +HETATM 747 X108 DPP F 1 7.145 2.259 0.112 1.00 0.00 H +HETATM 748 X109 DPP F 1 7.940 3.120 -1.640 1.00 0.00 C +HETATM 749 X110 DPP F 1 7.187 2.712 -2.271 1.00 0.00 H +HETATM 750 X111 DPP F 1 8.850 3.096 -2.173 1.00 0.00 H +HETATM 751 X112 DPP F 1 7.609 4.625 -1.255 1.00 0.00 C +HETATM 752 X113 DPP F 1 7.888 5.387 -1.951 1.00 0.00 H +HETATM 753 X114 DPP F 1 8.203 4.892 -0.336 1.00 0.00 H +HETATM 754 X115 DPP F 1 6.101 4.869 -1.005 1.00 0.00 C +HETATM 755 X116 DPP F 1 5.718 4.030 -0.322 1.00 0.00 H +HETATM 756 X117 DPP F 1 5.551 4.778 -1.894 1.00 0.00 H +HETATM 757 X118 DPP F 1 5.824 6.230 -0.394 1.00 0.00 C +HETATM 758 X119 DPP F 1 4.776 6.475 -0.274 1.00 0.00 H +HETATM 759 X120 DPP F 1 6.413 7.016 -0.883 1.00 0.00 H +TER 760 DPP F 1 +ENDMDL +CONECT 1 2 3 4 51 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 5 6 7 +CONECT 5 4 +CONECT 6 4 +CONECT 7 4 8 9 10 +CONECT 8 7 +CONECT 9 7 +CONECT 10 7 11 12 13 +CONECT 11 10 +CONECT 12 10 +CONECT 13 10 14 15 16 +CONECT 14 13 +CONECT 15 13 +CONECT 16 13 17 18 19 +CONECT 17 16 +CONECT 18 16 +CONECT 19 16 20 21 22 +CONECT 20 19 +CONECT 21 19 +CONECT 22 19 23 24 +CONECT 23 22 +CONECT 24 22 25 26 +CONECT 25 24 +CONECT 26 24 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 +CONECT 51 1 52 53 +CONECT 52 51 +CONECT 53 51 54 +CONECT 54 53 55 56 57 +CONECT 55 54 +CONECT 56 54 +CONECT 57 54 58 59 77 +CONECT 58 57 +CONECT 59 57 60 61 62 +CONECT 60 59 +CONECT 61 59 +CONECT 62 59 63 +CONECT 63 62 64 75 76 +CONECT 64 63 65 +CONECT 65 64 66 67 68 +CONECT 66 65 +CONECT 67 65 +CONECT 68 65 69 70 71 +CONECT 69 68 +CONECT 70 68 +CONECT 71 68 72 73 74 +CONECT 72 71 +CONECT 73 71 +CONECT 74 71 +CONECT 75 63 +CONECT 76 63 +CONECT 77 57 78 +CONECT 78 77 79 80 +CONECT 79 78 +CONECT 80 78 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 85 86 +CONECT 84 83 +CONECT 85 83 +CONECT 86 83 87 88 89 +CONECT 87 86 +CONECT 88 86 +CONECT 89 86 90 91 92 +CONECT 90 89 +CONECT 91 89 +CONECT 92 89 93 94 95 +CONECT 93 92 +CONECT 94 92 +CONECT 95 92 96 97 98 +CONECT 96 95 +CONECT 97 95 +CONECT 98 95 99 100 101 +CONECT 99 98 +CONECT 100 98 +CONECT 101 98 102 103 +CONECT 102 101 +CONECT 103 101 104 105 +CONECT 104 103 +CONECT 105 103 106 107 108 +CONECT 106 105 +CONECT 107 105 +CONECT 108 105 109 110 111 +CONECT 109 108 +CONECT 110 108 +CONECT 111 108 112 113 114 +CONECT 112 111 +CONECT 113 111 +CONECT 114 111 115 116 117 +CONECT 115 114 +CONECT 116 114 +CONECT 117 114 118 119 120 +CONECT 118 117 +CONECT 119 117 +CONECT 120 117 121 122 123 +CONECT 121 120 +CONECT 122 120 +CONECT 123 120 124 125 126 +CONECT 124 123 +CONECT 125 123 +CONECT 126 123 127 128 129 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 +CONECT 131 132 133 134 181 +CONECT 132 131 +CONECT 133 131 +CONECT 134 131 135 136 137 +CONECT 135 134 +CONECT 136 134 +CONECT 137 134 138 139 140 +CONECT 138 137 +CONECT 139 137 +CONECT 140 137 141 142 143 +CONECT 141 140 +CONECT 142 140 +CONECT 143 140 144 145 146 +CONECT 144 143 +CONECT 145 143 +CONECT 146 143 147 148 149 +CONECT 147 146 +CONECT 148 146 +CONECT 149 146 150 151 152 +CONECT 150 149 +CONECT 151 149 +CONECT 152 149 153 154 +CONECT 153 152 +CONECT 154 152 155 156 +CONECT 155 154 +CONECT 156 154 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 162 +CONECT 160 159 +CONECT 161 159 +CONECT 162 159 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 167 168 +CONECT 166 165 +CONECT 167 165 +CONECT 168 165 169 170 171 +CONECT 169 168 +CONECT 170 168 +CONECT 171 168 172 173 174 +CONECT 172 171 +CONECT 173 171 +CONECT 174 171 175 176 177 +CONECT 175 174 +CONECT 176 174 +CONECT 177 174 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 177 +CONECT 181 131 182 183 +CONECT 182 181 +CONECT 183 181 184 +CONECT 184 183 185 186 187 +CONECT 185 184 +CONECT 186 184 +CONECT 187 184 188 189 207 +CONECT 188 187 +CONECT 189 187 190 191 192 +CONECT 190 189 +CONECT 191 189 +CONECT 192 189 193 +CONECT 193 192 194 205 206 +CONECT 194 193 195 +CONECT 195 194 196 197 198 +CONECT 196 195 +CONECT 197 195 +CONECT 198 195 199 200 202 +CONECT 199 198 +CONECT 200 198 201 +CONECT 201 200 +CONECT 202 198 203 204 210 +CONECT 203 202 +CONECT 204 202 +CONECT 205 193 +CONECT 206 193 +CONECT 207 187 208 +CONECT 208 207 209 212 +CONECT 209 208 +CONECT 210 202 211 +CONECT 211 210 +CONECT 212 208 213 214 215 +CONECT 213 212 +CONECT 214 212 +CONECT 215 212 216 217 218 +CONECT 216 215 +CONECT 217 215 +CONECT 218 215 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 224 +CONECT 222 221 +CONECT 223 221 +CONECT 224 221 225 226 227 +CONECT 225 224 +CONECT 226 224 +CONECT 227 224 228 229 230 +CONECT 228 227 +CONECT 229 227 +CONECT 230 227 231 232 233 +CONECT 231 230 +CONECT 232 230 +CONECT 233 230 234 235 +CONECT 234 233 +CONECT 235 233 236 237 +CONECT 236 235 +CONECT 237 235 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 247 248 249 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652 649 653 654 655 +CONECT 653 652 +CONECT 654 652 +CONECT 655 652 656 657 658 +CONECT 656 655 +CONECT 657 655 +CONECT 658 655 659 660 661 +CONECT 659 658 +CONECT 660 658 +CONECT 661 658 662 663 664 +CONECT 662 661 +CONECT 663 661 +CONECT 664 661 665 666 667 +CONECT 665 664 +CONECT 666 664 +CONECT 667 664 668 669 670 +CONECT 668 667 +CONECT 669 667 +CONECT 670 667 671 672 673 +CONECT 671 670 +CONECT 672 670 +CONECT 673 670 674 675 676 +CONECT 674 673 +CONECT 675 673 +CONECT 676 673 677 678 679 +CONECT 677 676 +CONECT 678 676 +CONECT 679 676 680 681 682 +CONECT 680 679 +CONECT 681 679 +CONECT 682 679 683 684 685 +CONECT 683 682 +CONECT 684 682 +CONECT 685 682 686 687 +CONECT 686 685 +CONECT 687 685 688 +CONECT 688 687 689 690 691 +CONECT 689 688 +CONECT 690 688 +CONECT 691 688 692 693 711 +CONECT 692 691 +CONECT 693 691 694 695 696 +CONECT 694 693 +CONECT 695 693 +CONECT 696 693 697 +CONECT 697 696 698 709 710 +CONECT 698 697 699 +CONECT 699 698 700 701 702 +CONECT 700 699 +CONECT 701 699 +CONECT 702 699 703 704 705 +CONECT 703 702 +CONECT 704 702 +CONECT 705 702 706 707 708 +CONECT 706 705 +CONECT 707 705 +CONECT 708 705 +CONECT 709 697 +CONECT 710 697 +CONECT 711 691 712 +CONECT 712 711 713 757 +CONECT 713 712 +CONECT 714 715 716 717 718 +CONECT 715 714 +CONECT 716 714 +CONECT 717 714 +CONECT 718 714 719 720 721 +CONECT 719 718 +CONECT 720 718 +CONECT 721 718 722 723 724 +CONECT 722 721 +CONECT 723 721 +CONECT 724 721 725 726 727 +CONECT 725 724 +CONECT 726 724 +CONECT 727 724 728 729 730 +CONECT 728 727 +CONECT 729 727 +CONECT 730 727 731 732 733 +CONECT 731 730 +CONECT 732 730 +CONECT 733 730 734 735 736 +CONECT 734 733 +CONECT 735 733 +CONECT 736 733 737 738 739 +CONECT 737 736 +CONECT 738 736 +CONECT 739 736 740 741 742 +CONECT 740 739 +CONECT 741 739 +CONECT 742 739 743 744 745 +CONECT 743 742 +CONECT 744 742 +CONECT 745 742 746 747 748 +CONECT 746 745 +CONECT 747 745 +CONECT 748 745 749 750 751 +CONECT 749 748 +CONECT 750 748 +CONECT 751 748 752 753 754 +CONECT 752 751 +CONECT 753 751 +CONECT 754 751 755 756 757 +CONECT 755 754 +CONECT 756 754 +CONECT 757 712 754 758 759 +CONECT 758 757 +CONECT 759 757 +END diff --git a/amber/test/cases/lipid.11/test.0.leap b/amber/test/cases/lipid.11/test.0.leap new file mode 100644 index 00000000..dc6c500e --- /dev/null +++ b/amber/test/cases/lipid.11/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { PA PGR PA } +chain_2 = sequence { PA PS PA } +chain_3 = sequence { ST PH- ST } +chain_4 = sequence { ST PC ST } +chain_5 = sequence { ST PE ST } +chain_6 = sequence { ST PGR ST } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.11/test.1.leap b/amber/test/cases/lipid.11/test.1.leap new file mode 100644 index 00000000..9fa7054f --- /dev/null +++ b/amber/test/cases/lipid.11/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { PA PGR PA } +chain_2 = sequence { PA PS PA } +chain_3 = sequence { ST PH- ST } +chain_4 = sequence { ST PC ST } +chain_5 = sequence { ST PE ST } +chain_6 = sequence { ST PGR ST } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.11/test.json b/amber/test/cases/lipid.11/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.11/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.11/test.pdb b/amber/test/cases/lipid.11/test.pdb new file mode 100644 index 00000000..e61833a0 --- /dev/null +++ b/amber/test/cases/lipid.11/test.pdb @@ -0,0 +1,4722 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 DPP A 1 -7.426 -6.759 -0.494 1.00 0.00 C +HETATM 2 X001 DPP A 1 -7.703 -5.735 -0.627 1.00 0.00 H +HETATM 3 X002 DPP A 1 -8.367 -7.277 -0.130 1.00 0.00 H +HETATM 4 X003 DPP A 1 -7.279 -7.147 -1.546 1.00 0.00 H +HETATM 5 X004 DPP A 1 -6.096 -6.954 0.237 1.00 0.00 C +HETATM 6 X005 DPP A 1 -6.188 -6.657 1.244 1.00 0.00 H +HETATM 7 X006 DPP A 1 -5.296 -6.357 -0.144 1.00 0.00 H +HETATM 8 X007 DPP A 1 -5.590 -8.435 0.214 1.00 0.00 C +HETATM 9 X008 DPP A 1 -5.767 -8.820 -0.764 1.00 0.00 H +HETATM 10 X009 DPP A 1 -6.176 -8.999 0.888 1.00 0.00 H +HETATM 11 X010 DPP A 1 -4.102 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DPP A 1 -0.976 4.474 -6.916 1.00 0.00 C +HETATM 83 X082 DPP A 1 -0.122 4.838 -7.450 1.00 0.00 H +HETATM 84 X083 DPP A 1 -1.046 5.055 -6.007 1.00 0.00 H +HETATM 85 X084 DPP A 1 -2.245 4.651 -7.775 1.00 0.00 C +HETATM 86 X085 DPP A 1 -3.042 4.430 -7.057 1.00 0.00 H +HETATM 87 X086 DPP A 1 -2.307 3.982 -8.664 1.00 0.00 H +HETATM 88 X087 DPP A 1 -2.487 6.111 -8.187 1.00 0.00 C +HETATM 89 X088 DPP A 1 -3.459 6.075 -8.684 1.00 0.00 H +HETATM 90 X089 DPP A 1 -1.822 6.417 -8.902 1.00 0.00 H +HETATM 91 X090 DPP A 1 -2.375 7.139 -7.112 1.00 0.00 C +HETATM 92 X091 DPP A 1 -2.456 8.118 -7.589 1.00 0.00 H +HETATM 93 X092 DPP A 1 -1.362 7.202 -6.613 1.00 0.00 H +HETATM 94 X093 DPP A 1 -3.453 7.142 -5.972 1.00 0.00 C +HETATM 95 X094 DPP A 1 -3.252 7.933 -5.358 1.00 0.00 H +HETATM 96 X095 DPP A 1 -3.421 6.267 -5.320 1.00 0.00 H +HETATM 97 X096 DPP A 1 -4.880 7.288 -6.479 1.00 0.00 C +HETATM 98 X097 DPP A 1 -4.988 6.525 -7.342 1.00 0.00 H +HETATM 99 X098 DPP A 1 -4.930 8.319 -6.937 1.00 0.00 H +HETATM 100 X099 DPP A 1 -5.881 7.002 -5.347 1.00 0.00 C +HETATM 101 X100 DPP A 1 -5.529 6.320 -4.596 1.00 0.00 H +HETATM 102 X101 DPP A 1 -5.965 7.941 -4.694 1.00 0.00 H +HETATM 103 X102 DPP A 1 -7.242 6.615 -5.854 1.00 0.00 C +HETATM 104 X103 DPP A 1 -7.889 7.473 -5.698 1.00 0.00 H +HETATM 105 X104 DPP A 1 -7.318 6.470 -6.906 1.00 0.00 H +HETATM 106 X105 DPP A 1 -7.908 5.353 -5.238 1.00 0.00 C +HETATM 107 X106 DPP A 1 -8.576 4.909 -5.923 1.00 0.00 H +HETATM 108 X107 DPP A 1 -7.139 4.638 -5.102 1.00 0.00 H +HETATM 109 X108 DPP A 1 -8.515 5.682 -3.845 1.00 0.00 C +HETATM 110 X109 DPP A 1 -9.410 6.361 -3.907 1.00 0.00 H +HETATM 111 X110 DPP A 1 -7.826 6.317 -3.209 1.00 0.00 H +HETATM 112 X111 DPP A 1 -9.024 4.398 -3.176 1.00 0.00 C +HETATM 113 X112 DPP A 1 -9.517 3.798 -3.955 1.00 0.00 H +HETATM 114 X113 DPP A 1 -8.109 3.820 -2.926 1.00 0.00 H +HETATM 115 X114 DPP A 1 -9.882 4.632 -1.905 1.00 0.00 C +HETATM 116 X115 DPP A 1 -9.227 4.731 -1.017 1.00 0.00 H +HETATM 117 X116 DPP A 1 -10.291 5.620 -2.129 1.00 0.00 H +HETATM 118 X117 DPP A 1 -11.052 3.679 -1.764 1.00 0.00 C +HETATM 119 X118 DPP A 1 -11.615 3.872 -0.879 1.00 0.00 H +HETATM 120 X119 DPP A 1 -11.823 3.929 -2.530 1.00 0.00 H +HETATM 121 X120 DPP A 1 -10.766 2.167 -1.918 1.00 0.00 C +HETATM 122 X121 DPP A 1 -9.919 1.897 -2.510 1.00 0.00 H +HETATM 123 X122 DPP A 1 -11.581 1.672 -2.471 1.00 0.00 H +TER 124 DPP A 1 +HETATM 125 X000 DPP B 1 -6.430 2.017 -6.216 1.00 0.00 C +HETATM 126 X001 DPP B 1 -6.609 1.372 -7.113 1.00 0.00 H +HETATM 127 X002 DPP B 1 -7.063 2.923 -6.343 1.00 0.00 H +HETATM 128 X003 DPP B 1 -6.780 1.421 -5.404 1.00 0.00 H +HETATM 129 X004 DPP B 1 -5.000 2.300 -5.991 1.00 0.00 C +HETATM 130 X005 DPP B 1 -4.529 2.548 -6.932 1.00 0.00 H +HETATM 131 X006 DPP B 1 -4.418 1.392 -5.654 1.00 0.00 H +HETATM 132 X007 DPP B 1 -4.658 3.525 -5.172 1.00 0.00 C +HETATM 133 X008 DPP B 1 -5.112 4.404 -5.669 1.00 0.00 H +HETATM 134 X009 DPP B 1 -3.614 3.670 -5.154 1.00 0.00 H +HETATM 135 X010 DPP B 1 -5.179 3.403 -3.726 1.00 0.00 C +HETATM 136 X011 DPP B 1 -4.682 2.542 -3.323 1.00 0.00 H +HETATM 137 X012 DPP B 1 -6.164 3.137 -3.682 1.00 0.00 H +HETATM 138 X013 DPP B 1 -4.942 4.564 -2.771 1.00 0.00 C +HETATM 139 X014 DPP B 1 -5.545 5.447 -2.842 1.00 0.00 H +HETATM 140 X015 DPP B 1 -3.937 4.952 -2.973 1.00 0.00 H +HETATM 141 X016 DPP B 1 -4.905 4.044 -1.335 1.00 0.00 C +HETATM 142 X017 DPP B 1 -4.304 3.192 -1.300 1.00 0.00 H +HETATM 143 X018 DPP B 1 -5.879 3.770 -1.133 1.00 0.00 H +HETATM 144 X019 DPP B 1 -4.399 4.983 -0.285 1.00 0.00 C +HETATM 145 X020 DPP B 1 -3.358 5.272 -0.451 1.00 0.00 H +HETATM 146 X021 DPP B 1 -4.435 4.468 0.632 1.00 0.00 H +HETATM 147 X022 DPP B 1 -5.138 6.307 -0.206 1.00 0.00 C +HETATM 148 X023 DPP B 1 -6.181 6.091 -0.308 1.00 0.00 H +HETATM 149 X024 DPP B 1 -4.892 6.919 -1.140 1.00 0.00 H +HETATM 150 X025 DPP B 1 -4.758 7.136 0.987 1.00 0.00 C +HETATM 151 X026 DPP B 1 -5.359 8.004 1.129 1.00 0.00 H +HETATM 152 X027 DPP B 1 -3.728 7.485 0.989 1.00 0.00 H +HETATM 153 X028 DPP B 1 -4.752 6.347 2.320 1.00 0.00 C +HETATM 154 X029 DPP B 1 -4.005 5.601 2.494 1.00 0.00 H +HETATM 155 X030 DPP B 1 -5.730 5.850 2.335 1.00 0.00 H +HETATM 156 X031 DPP B 1 -4.740 7.275 3.561 1.00 0.00 C +HETATM 157 X032 DPP B 1 -5.710 7.822 3.600 1.00 0.00 H +HETATM 158 X033 DPP B 1 -3.944 8.040 3.435 1.00 0.00 H +HETATM 159 X034 DPP B 1 -4.313 6.533 4.844 1.00 0.00 C +HETATM 160 X035 DPP B 1 -3.286 6.302 4.667 1.00 0.00 H +HETATM 161 X036 DPP B 1 -4.414 7.257 5.699 1.00 0.00 H +HETATM 162 X037 DPP B 1 -5.054 5.260 5.271 1.00 0.00 C +HETATM 163 X038 DPP B 1 -5.276 5.432 6.349 1.00 0.00 H +HETATM 164 X039 DPP B 1 -6.027 5.200 4.797 1.00 0.00 H +HETATM 165 X040 DPP B 1 -4.287 3.979 5.052 1.00 0.00 C +HETATM 166 X041 DPP B 1 -4.251 3.748 3.977 1.00 0.00 H +HETATM 167 X042 DPP B 1 -3.234 4.115 5.243 1.00 0.00 H +HETATM 168 X043 DPP B 1 -4.902 2.833 5.773 1.00 0.00 C +HETATM 169 X044 DPP B 1 -4.729 2.954 6.829 1.00 0.00 H +HETATM 170 X045 DPP B 1 -5.951 2.861 5.581 1.00 0.00 H +HETATM 171 X046 DPP B 1 -4.398 1.504 5.266 1.00 0.00 C +HETATM 172 X047 DPP B 1 -3.756 0.726 5.931 1.00 0.00 O +HETATM 173 X048 DPP B 1 -4.748 1.265 3.980 1.00 0.00 O +HETATM 174 X049 DPP B 1 -4.507 -0.008 3.314 1.00 0.00 C +HETATM 175 X050 DPP B 1 -3.417 -0.213 3.283 1.00 0.00 H +HETATM 176 X051 DPP B 1 -4.791 0.191 2.240 1.00 0.00 H +HETATM 177 X052 DPP B 1 -5.336 -1.187 3.965 1.00 0.00 C +HETATM 178 X053 DPP B 1 -4.868 -1.509 4.902 1.00 0.00 H +HETATM 179 X054 DPP B 1 -6.750 -0.657 4.290 1.00 0.00 C +HETATM 180 X055 DPP B 1 -6.775 0.424 4.433 1.00 0.00 H +HETATM 181 X056 DPP B 1 -7.315 -0.840 3.378 1.00 0.00 H +HETATM 182 X057 DPP B 1 -7.450 -1.265 5.357 1.00 0.00 O +HETATM 183 X058 DPP B 1 -6.999 -1.086 6.905 1.00 0.00 P +HETATM 184 X059 DPP B 1 -6.636 0.469 7.003 1.00 0.00 O +HETATM 185 X060 DPP B 1 -6.589 1.166 8.230 1.00 0.00 C +HETATM 186 X061 DPP B 1 -7.379 0.861 8.948 1.00 0.00 H +HETATM 187 X062 DPP B 1 -6.686 2.198 8.009 1.00 0.00 H +HETATM 188 X063 DPP B 1 -5.122 0.973 8.731 1.00 0.00 C +HETATM 189 X064 DPP B 1 -4.413 0.984 7.927 1.00 0.00 H +HETATM 190 X065 DPP B 1 -4.928 -0.415 9.405 1.00 0.00 N +HETATM 191 X066 DPP B 1 -5.768 -0.709 9.973 1.00 0.00 H +HETATM 192 X067 DPP B 1 -4.872 -1.129 8.716 1.00 0.00 H +HETATM 193 X068 DPP B 1 -4.011 -0.545 9.936 1.00 0.00 H +HETATM 194 X069 DPP B 1 -4.859 2.140 9.636 1.00 0.00 C +HETATM 195 X070 DPP B 1 -8.187 -1.353 7.725 1.00 0.00 O +HETATM 196 X071 DPP B 1 -5.761 -1.825 7.132 1.00 0.00 O +HETATM 197 X072 DPP B 1 -5.411 -2.343 3.077 1.00 0.00 O +HETATM 198 X073 DPP B 1 -5.972 -2.208 1.854 1.00 0.00 C +HETATM 199 X074 DPP B 1 -6.412 -1.236 1.366 1.00 0.00 O +HETATM 200 X075 DPP B 1 -4.074 2.955 9.210 1.00 0.00 O +HETATM 201 X076 DPP B 1 -5.488 2.214 10.668 1.00 0.00 O +HETATM 202 X077 DPP B 1 -8.997 4.274 5.582 1.00 0.00 C +HETATM 203 X078 DPP B 1 -8.146 4.893 5.572 1.00 0.00 H +HETATM 204 X079 DPP B 1 -9.406 4.118 6.595 1.00 0.00 H +HETATM 205 X080 DPP B 1 -9.687 4.748 4.936 1.00 0.00 H +HETATM 206 X081 DPP B 1 -8.738 2.791 5.102 1.00 0.00 C +HETATM 207 X082 DPP B 1 -9.648 2.161 5.293 1.00 0.00 H +HETATM 208 X083 DPP B 1 -7.980 2.251 5.685 1.00 0.00 H +HETATM 209 X084 DPP B 1 -8.454 2.593 3.638 1.00 0.00 C +HETATM 210 X085 DPP B 1 -9.204 3.111 3.065 1.00 0.00 H +HETATM 211 X086 DPP B 1 -8.467 1.520 3.330 1.00 0.00 H +HETATM 212 X087 DPP B 1 -7.195 3.274 3.107 1.00 0.00 C +HETATM 213 X088 DPP B 1 -6.318 2.803 3.586 1.00 0.00 H +HETATM 214 X089 DPP B 1 -7.153 4.290 3.479 1.00 0.00 H +HETATM 215 X090 DPP B 1 -7.121 3.194 1.567 1.00 0.00 C +HETATM 216 X091 DPP B 1 -6.554 4.047 1.209 1.00 0.00 H +HETATM 217 X092 DPP B 1 -8.077 3.316 1.153 1.00 0.00 H +HETATM 218 X093 DPP B 1 -6.556 1.919 1.024 1.00 0.00 C +HETATM 219 X094 DPP B 1 -5.413 1.976 1.204 1.00 0.00 H +HETATM 220 X095 DPP B 1 -6.858 1.048 1.615 1.00 0.00 H +HETATM 221 X096 DPP B 1 -7.142 1.565 -0.361 1.00 0.00 C +HETATM 222 X097 DPP B 1 -7.481 2.529 -0.779 1.00 0.00 H +HETATM 223 X098 DPP B 1 -8.045 1.009 -0.283 1.00 0.00 H +HETATM 224 X099 DPP B 1 -6.101 0.840 -1.246 1.00 0.00 C +HETATM 225 X100 DPP B 1 -5.618 0.003 -0.652 1.00 0.00 H +HETATM 226 X101 DPP B 1 -5.299 1.569 -1.429 1.00 0.00 H +HETATM 227 X102 DPP B 1 -6.661 0.331 -2.581 1.00 0.00 C +HETATM 228 X103 DPP B 1 -7.131 1.182 -3.017 1.00 0.00 H +HETATM 229 X104 DPP B 1 -7.441 -0.428 -2.477 1.00 0.00 H +HETATM 230 X105 DPP B 1 -5.649 -0.291 -3.562 1.00 0.00 C +HETATM 231 X106 DPP B 1 -6.077 -0.351 -4.579 1.00 0.00 H +HETATM 232 X107 DPP B 1 -4.899 0.444 -3.597 1.00 0.00 H +HETATM 233 X108 DPP B 1 -5.043 -1.676 -3.126 1.00 0.00 C +HETATM 234 X109 DPP B 1 -4.322 -1.536 -2.313 1.00 0.00 H +HETATM 235 X110 DPP B 1 -4.373 -1.961 -3.975 1.00 0.00 H +HETATM 236 X111 DPP B 1 -5.989 -2.879 -2.819 1.00 0.00 C +HETATM 237 X112 DPP B 1 -6.862 -2.817 -3.486 1.00 0.00 H +HETATM 238 X113 DPP B 1 -5.410 -3.821 -2.973 1.00 0.00 H +HETATM 239 X114 DPP B 1 -6.414 -3.038 -1.346 1.00 0.00 C +HETATM 240 X115 DPP B 1 -7.159 -3.837 -1.249 1.00 0.00 H +HETATM 241 X116 DPP B 1 -6.908 -2.073 -1.045 1.00 0.00 H +HETATM 242 X117 DPP B 1 -5.286 -3.315 -0.378 1.00 0.00 C +HETATM 243 X118 DPP B 1 -4.580 -2.486 -0.450 1.00 0.00 H +HETATM 244 X119 DPP B 1 -4.880 -4.240 -0.718 1.00 0.00 H +HETATM 245 X120 DPP B 1 -5.775 -3.507 1.055 1.00 0.00 C +HETATM 246 X121 DPP B 1 -5.109 -4.066 1.719 1.00 0.00 H +HETATM 247 X122 DPP B 1 -6.756 -4.017 0.974 1.00 0.00 H +TER 248 DPP B 1 +HETATM 249 X000 DSP C 1 2.087 9.159 -5.769 1.00 0.00 C +HETATM 250 X001 DSP C 1 1.096 9.461 -6.047 1.00 0.00 H +HETATM 251 X002 DSP C 1 2.458 8.639 -6.637 1.00 0.00 H +HETATM 252 X003 DSP C 1 2.751 10.028 -5.586 1.00 0.00 H +HETATM 253 X004 DSP C 1 2.167 8.340 -4.474 1.00 0.00 C +HETATM 254 X005 DSP C 1 3.205 7.956 -4.471 1.00 0.00 H +HETATM 255 X006 DSP C 1 1.370 7.568 -4.488 1.00 0.00 H +HETATM 256 X007 DSP C 1 2.043 9.092 -3.138 1.00 0.00 C +HETATM 257 X008 DSP C 1 1.043 9.443 -3.145 1.00 0.00 H +HETATM 258 X009 DSP C 1 2.762 9.895 -3.154 1.00 0.00 H +HETATM 259 X010 DSP C 1 2.240 8.234 -1.865 1.00 0.00 C +HETATM 260 X011 DSP C 1 3.213 7.715 -1.959 1.00 0.00 H +HETATM 261 X012 DSP C 1 1.497 7.473 -2.070 1.00 0.00 H +HETATM 262 X013 DSP C 1 1.907 9.032 -0.585 1.00 0.00 C +HETATM 263 X014 DSP C 1 1.003 9.582 -0.726 1.00 0.00 H +HETATM 264 X015 DSP C 1 2.690 9.788 -0.369 1.00 0.00 H +HETATM 265 X016 DSP C 1 1.801 8.186 0.655 1.00 0.00 C +HETATM 266 X017 DSP C 1 1.775 8.773 1.571 1.00 0.00 H +HETATM 267 X018 DSP C 1 2.745 7.637 0.656 1.00 0.00 H +HETATM 268 X019 DSP C 1 0.607 7.206 0.576 1.00 0.00 C +HETATM 269 X020 DSP C 1 0.854 6.399 -0.120 1.00 0.00 H +HETATM 270 X021 DSP C 1 -0.282 7.731 0.179 1.00 0.00 H +HETATM 271 X022 DSP C 1 0.115 6.782 1.919 1.00 0.00 C +HETATM 272 X023 DSP C 1 -0.080 7.646 2.603 1.00 0.00 H +HETATM 273 X024 DSP C 1 0.936 6.271 2.422 1.00 0.00 H +HETATM 274 X025 DSP C 1 -1.120 5.824 1.923 1.00 0.00 C +HETATM 275 X026 DSP C 1 -1.935 6.282 1.401 1.00 0.00 H +HETATM 276 X027 DSP C 1 -1.429 5.647 2.937 1.00 0.00 H +HETATM 277 X028 DSP C 1 -0.976 4.491 1.114 1.00 0.00 C +HETATM 278 X029 DSP C 1 0.038 4.158 1.325 1.00 0.00 H +HETATM 279 X030 DSP C 1 -0.866 4.729 0.063 1.00 0.00 H +HETATM 280 X031 DSP C 1 -2.026 3.384 1.320 1.00 0.00 C +HETATM 281 X032 DSP C 1 -2.382 2.868 0.366 1.00 0.00 H +HETATM 282 X033 DSP C 1 -2.882 3.868 1.768 1.00 0.00 H +HETATM 283 X034 DSP C 1 -1.667 2.274 2.316 1.00 0.00 C +HETATM 284 X035 DSP C 1 -1.016 1.576 1.810 1.00 0.00 H +HETATM 285 X036 DSP C 1 -2.598 1.771 2.517 1.00 0.00 H +HETATM 286 X037 DSP C 1 -1.121 2.825 3.673 1.00 0.00 C +HETATM 287 X038 DSP C 1 -1.631 3.707 3.962 1.00 0.00 H +HETATM 288 X039 DSP C 1 -0.121 3.191 3.462 1.00 0.00 H +HETATM 289 X040 DSP C 1 -0.943 1.818 4.792 1.00 0.00 C +HETATM 290 X041 DSP C 1 -1.791 1.149 4.795 1.00 0.00 H +HETATM 291 X042 DSP C 1 -0.067 1.247 4.622 1.00 0.00 H +HETATM 292 X043 DSP C 1 -0.768 2.566 6.120 1.00 0.00 C +HETATM 293 X044 DSP C 1 -0.030 3.324 5.933 1.00 0.00 H +HETATM 294 X045 DSP C 1 -1.669 3.087 6.227 1.00 0.00 H +HETATM 295 X046 DSP C 1 -0.365 1.741 7.323 1.00 0.00 C +HETATM 296 X047 DSP C 1 0.132 2.426 7.988 1.00 0.00 H +HETATM 297 X048 DSP C 1 0.443 1.053 7.097 1.00 0.00 H +HETATM 298 X049 DSP C 1 -1.483 0.992 8.113 1.00 0.00 C +HETATM 299 X050 DSP C 1 -1.976 1.657 8.819 1.00 0.00 H +HETATM 300 X051 DSP C 1 -2.207 0.598 7.429 1.00 0.00 H +HETATM 301 X052 DSP C 1 -0.760 -0.160 8.852 1.00 0.00 C +HETATM 302 X053 DSP C 1 -0.257 -0.102 9.974 1.00 0.00 O +HETATM 303 X054 DSP C 1 -0.440 -1.283 8.090 1.00 0.00 O +HETATM 304 X055 DSP C 1 -0.981 -1.690 6.770 1.00 0.00 C +HETATM 305 X056 DSP C 1 -0.235 -2.323 6.299 1.00 0.00 H +HETATM 306 X057 DSP C 1 -1.227 -0.855 6.114 1.00 0.00 H +HETATM 307 X058 DSP C 1 -2.333 -2.451 6.923 1.00 0.00 C +HETATM 308 X059 DSP C 1 -2.985 -1.720 7.304 1.00 0.00 H +HETATM 309 X060 DSP C 1 -2.241 -3.677 7.815 1.00 0.00 C +HETATM 310 X061 DSP C 1 -1.943 -4.512 7.158 1.00 0.00 H +HETATM 311 X062 DSP C 1 -3.339 -3.845 8.092 1.00 0.00 H +HETATM 312 X063 DSP C 1 -1.408 -3.697 9.007 1.00 0.00 O +HETATM 313 X064 DSP C 1 -1.971 -3.047 10.393 1.00 0.00 P +HETATM 314 X065 DSP C 1 -0.644 -2.620 11.069 1.00 0.00 O +HETATM 315 X066 DSP C 1 -0.696 -1.671 10.775 1.00 0.00 H +HETATM 316 X067 DSP C 1 -2.766 -1.847 10.102 1.00 0.00 O +HETATM 317 X068 DSP C 1 -2.544 -4.155 11.168 1.00 0.00 O +HETATM 318 X069 DSP C 1 -2.860 -2.751 5.553 1.00 0.00 O +HETATM 319 X070 DSP C 1 -2.173 -3.564 4.754 1.00 0.00 C +HETATM 320 X071 DSP C 1 -1.205 -4.209 5.069 1.00 0.00 O +HETATM 321 X072 DSP C 1 -3.163 10.216 0.455 1.00 0.00 C +HETATM 322 X073 DSP C 1 -3.971 10.923 0.711 1.00 0.00 H +HETATM 323 X074 DSP C 1 -2.252 10.779 0.525 1.00 0.00 H +HETATM 324 X075 DSP C 1 -3.093 9.526 1.334 1.00 0.00 H +HETATM 325 X076 DSP C 1 -3.273 9.605 -0.952 1.00 0.00 C +HETATM 326 X077 DSP C 1 -3.162 10.386 -1.643 1.00 0.00 H +HETATM 327 X078 DSP C 1 -4.326 9.224 -1.002 1.00 0.00 H +HETATM 328 X079 DSP C 1 -2.227 8.576 -1.302 1.00 0.00 C +HETATM 329 X080 DSP C 1 -2.358 7.777 -0.561 1.00 0.00 H +HETATM 330 X081 DSP C 1 -1.253 9.018 -1.218 1.00 0.00 H +HETATM 331 X082 DSP C 1 -2.373 7.926 -2.704 1.00 0.00 C +HETATM 332 X083 DSP C 1 -2.520 8.755 -3.348 1.00 0.00 H +HETATM 333 X084 DSP C 1 -3.221 7.293 -2.634 1.00 0.00 H +HETATM 334 X085 DSP C 1 -1.182 7.057 -3.179 1.00 0.00 C +HETATM 335 X086 DSP C 1 -0.321 7.698 -3.067 1.00 0.00 H +HETATM 336 X087 DSP C 1 -1.239 6.847 -4.245 1.00 0.00 H +HETATM 337 X088 DSP C 1 -1.084 5.762 -2.380 1.00 0.00 C +HETATM 338 X089 DSP C 1 -1.806 5.834 -1.558 1.00 0.00 H +HETATM 339 X090 DSP C 1 -0.119 5.704 -1.814 1.00 0.00 H +HETATM 340 X091 DSP C 1 -1.271 4.444 -3.141 1.00 0.00 C +HETATM 341 X092 DSP C 1 -0.547 4.468 -3.971 1.00 0.00 H +HETATM 342 X093 DSP C 1 -2.229 4.356 -3.753 1.00 0.00 H +HETATM 343 X094 DSP C 1 -1.229 3.265 -2.273 1.00 0.00 C +HETATM 344 X095 DSP C 1 -2.001 3.432 -1.556 1.00 0.00 H +HETATM 345 X096 DSP C 1 -0.256 3.152 -1.758 1.00 0.00 H +HETATM 346 X097 DSP C 1 -1.669 1.989 -2.997 1.00 0.00 C +HETATM 347 X098 DSP C 1 -0.862 1.618 -3.512 1.00 0.00 H +HETATM 348 X099 DSP C 1 -2.391 2.228 -3.729 1.00 0.00 H +HETATM 349 X100 DSP C 1 -2.402 0.949 -2.255 1.00 0.00 C +HETATM 350 X101 DSP C 1 -2.464 0.122 -2.951 1.00 0.00 H +HETATM 351 X102 DSP C 1 -3.386 1.310 -2.147 1.00 0.00 H +HETATM 352 X103 DSP C 1 -1.729 0.426 -0.983 1.00 0.00 C +HETATM 353 X104 DSP C 1 -1.116 1.247 -0.554 1.00 0.00 H +HETATM 354 X105 DSP C 1 -0.927 -0.344 -1.158 1.00 0.00 H +HETATM 355 X106 DSP C 1 -2.792 -0.154 -0.032 1.00 0.00 C +HETATM 356 X107 DSP C 1 -3.522 -0.598 -0.688 1.00 0.00 H +HETATM 357 X108 DSP C 1 -3.348 0.620 0.505 1.00 0.00 H +HETATM 358 X109 DSP C 1 -2.343 -1.200 0.949 1.00 0.00 C +HETATM 359 X110 DSP C 1 -3.237 -1.596 1.407 1.00 0.00 H +HETATM 360 X111 DSP C 1 -1.737 -0.790 1.760 1.00 0.00 H +HETATM 361 X112 DSP C 1 -1.667 -2.411 0.273 1.00 0.00 C +HETATM 362 X113 DSP C 1 -0.598 -2.363 0.075 1.00 0.00 H +HETATM 363 X114 DSP C 1 -2.083 -2.455 -0.676 1.00 0.00 H +HETATM 364 X115 DSP C 1 -1.955 -3.729 0.895 1.00 0.00 C +HETATM 365 X116 DSP C 1 -1.354 -4.376 0.264 1.00 0.00 H +HETATM 366 X117 DSP C 1 -3.005 -4.008 0.817 1.00 0.00 H +HETATM 367 X118 DSP C 1 -1.556 -3.855 2.392 1.00 0.00 C +HETATM 368 X119 DSP C 1 -0.755 -3.173 2.647 1.00 0.00 H +HETATM 369 X120 DSP C 1 -1.218 -4.895 2.620 1.00 0.00 H +HETATM 370 X121 DSP C 1 -2.690 -3.465 3.335 1.00 0.00 C +HETATM 371 X122 DSP C 1 -2.938 -2.441 3.253 1.00 0.00 H +HETATM 372 X123 DSP C 1 -3.580 -4.114 3.184 1.00 0.00 H +TER 373 DSP C 1 +HETATM 374 X000 DSP D 1 2.393 1.729 -8.741 1.00 0.00 C +HETATM 375 X001 DSP D 1 2.794 0.749 -9.041 1.00 0.00 H +HETATM 376 X002 DSP D 1 2.010 2.143 -9.649 1.00 0.00 H +HETATM 377 X003 DSP D 1 1.619 1.539 -8.028 1.00 0.00 H +HETATM 378 X004 DSP D 1 3.495 2.506 -8.076 1.00 0.00 C +HETATM 379 X005 DSP D 1 4.273 2.776 -8.782 1.00 0.00 H +HETATM 380 X006 DSP D 1 3.954 1.782 -7.360 1.00 0.00 H +HETATM 381 X007 DSP D 1 3.033 3.808 -7.454 1.00 0.00 C +HETATM 382 X008 DSP D 1 2.176 3.704 -6.773 1.00 0.00 H +HETATM 383 X009 DSP D 1 2.561 4.425 -8.235 1.00 0.00 H +HETATM 384 X010 DSP D 1 4.204 4.465 -6.699 1.00 0.00 C +HETATM 385 X011 DSP D 1 4.938 4.858 -7.463 1.00 0.00 H +HETATM 386 X012 DSP D 1 4.613 3.698 -6.092 1.00 0.00 H +HETATM 387 X013 DSP D 1 3.744 5.616 -5.775 1.00 0.00 C +HETATM 388 X014 DSP D 1 2.902 6.190 -6.243 1.00 0.00 H +HETATM 389 X015 DSP D 1 4.587 6.370 -5.719 1.00 0.00 H +HETATM 390 X016 DSP D 1 3.488 5.192 -4.288 1.00 0.00 C +HETATM 391 X017 DSP D 1 3.560 5.988 -3.627 1.00 0.00 H +HETATM 392 X018 DSP D 1 4.179 4.461 -3.891 1.00 0.00 H +HETATM 393 X019 DSP D 1 2.081 4.682 -4.016 1.00 0.00 C +HETATM 394 X020 DSP D 1 1.433 4.850 -4.919 1.00 0.00 H +HETATM 395 X021 DSP D 1 1.648 5.314 -3.212 1.00 0.00 H +HETATM 396 X022 DSP D 1 2.089 3.211 -3.406 1.00 0.00 C +HETATM 397 X023 DSP D 1 1.073 3.000 -3.299 1.00 0.00 H +HETATM 398 X024 DSP D 1 2.581 3.050 -2.439 1.00 0.00 H +HETATM 399 X025 DSP D 1 2.811 2.171 -4.229 1.00 0.00 C +HETATM 400 X026 DSP D 1 3.686 1.763 -3.764 1.00 0.00 H +HETATM 401 X027 DSP D 1 3.163 2.654 -5.115 1.00 0.00 H +HETATM 402 X028 DSP D 1 1.962 0.967 -4.650 1.00 0.00 C +HETATM 403 X029 DSP D 1 2.512 0.501 -5.460 1.00 0.00 H +HETATM 404 X030 DSP D 1 0.981 1.234 -5.082 1.00 0.00 H +HETATM 405 X031 DSP D 1 1.611 0.071 -3.516 1.00 0.00 C +HETATM 406 X032 DSP D 1 1.203 0.656 -2.719 1.00 0.00 H +HETATM 407 X033 DSP D 1 2.525 -0.323 -3.100 1.00 0.00 H +HETATM 408 X034 DSP D 1 0.672 -1.097 -3.843 1.00 0.00 C +HETATM 409 X035 DSP D 1 0.941 -1.654 -4.777 1.00 0.00 H +HETATM 410 X036 DSP D 1 -0.287 -0.559 -4.124 1.00 0.00 H +HETATM 411 X037 DSP D 1 0.511 -2.087 -2.770 1.00 0.00 C +HETATM 412 X038 DSP D 1 -0.548 -2.119 -2.541 1.00 0.00 H +HETATM 413 X039 DSP D 1 0.926 -1.636 -1.816 1.00 0.00 H +HETATM 414 X040 DSP D 1 1.151 -3.450 -2.979 1.00 0.00 C +HETATM 415 X041 DSP D 1 0.490 -4.086 -3.548 1.00 0.00 H +HETATM 416 X042 DSP D 1 2.133 -3.485 -3.446 1.00 0.00 H +HETATM 417 X043 DSP D 1 1.335 -4.014 -1.635 1.00 0.00 C +HETATM 418 X044 DSP D 1 0.476 -3.777 -1.008 1.00 0.00 H +HETATM 419 X045 DSP D 1 2.107 -3.479 -1.124 1.00 0.00 H +HETATM 420 X046 DSP D 1 1.641 -5.436 -1.509 1.00 0.00 C +HETATM 421 X047 DSP D 1 0.713 -5.916 -1.851 1.00 0.00 H +HETATM 422 X048 DSP D 1 1.749 -5.573 -0.400 1.00 0.00 H +HETATM 423 X049 DSP D 1 2.837 -6.014 -2.259 1.00 0.00 C +HETATM 424 X050 DSP D 1 2.460 -6.283 -3.223 1.00 0.00 H +HETATM 425 X051 DSP D 1 3.662 -5.286 -2.402 1.00 0.00 H +HETATM 426 X052 DSP D 1 3.337 -7.248 -1.549 1.00 0.00 C +HETATM 427 X053 DSP D 1 3.644 -7.250 -0.377 1.00 0.00 O +HETATM 428 X054 DSP D 1 3.602 -8.393 -2.311 1.00 0.00 O +HETATM 429 X055 DSP D 1 2.923 -8.673 -3.581 1.00 0.00 C +HETATM 430 X056 DSP D 1 3.285 -9.630 -3.918 1.00 0.00 H +HETATM 431 X057 DSP D 1 3.103 -7.938 -4.302 1.00 0.00 H +HETATM 432 X058 DSP D 1 1.374 -8.741 -3.537 1.00 0.00 C +HETATM 433 X059 DSP D 1 1.033 -7.746 -3.751 1.00 0.00 H +HETATM 434 X060 DSP D 1 0.813 -9.262 -2.168 1.00 0.00 C +HETATM 435 X061 DSP D 1 -0.013 -9.973 -2.267 1.00 0.00 H +HETATM 436 X062 DSP D 1 1.571 -9.683 -1.537 1.00 0.00 H +HETATM 437 X063 DSP D 1 0.347 -8.109 -1.592 1.00 0.00 O +HETATM 438 X064 DSP D 1 -0.212 -8.063 -0.087 1.00 0.00 P +HETATM 439 X065 DSP D 1 1.176 -8.252 0.716 1.00 0.00 O +HETATM 440 X066 DSP D 1 1.236 -8.014 2.078 1.00 0.00 C +HETATM 441 X067 DSP D 1 2.102 -8.496 2.470 1.00 0.00 H +HETATM 442 X068 DSP D 1 0.360 -8.405 2.567 1.00 0.00 H +HETATM 443 X069 DSP D 1 1.386 -6.525 2.360 1.00 0.00 C +HETATM 444 X070 DSP D 1 0.458 -6.011 2.001 1.00 0.00 H +HETATM 445 X071 DSP D 1 2.252 -6.150 1.775 1.00 0.00 H +HETATM 446 X072 DSP D 1 1.635 -6.127 3.696 1.00 0.00 N +HETATM 447 X073 DSP D 1 2.816 -6.816 4.285 1.00 0.00 C +HETATM 448 X074 DSP D 1 3.543 -6.733 3.519 1.00 0.00 H +HETATM 449 X075 DSP D 1 2.657 -7.870 4.581 1.00 0.00 H +HETATM 450 X076 DSP D 1 3.107 -6.232 5.207 1.00 0.00 H +HETATM 451 X077 DSP D 1 1.802 -4.626 3.835 1.00 0.00 C +HETATM 452 X078 DSP D 1 1.834 -4.385 4.905 1.00 0.00 H +HETATM 453 X079 DSP D 1 0.994 -4.088 3.364 1.00 0.00 H +HETATM 454 X080 DSP D 1 2.751 -4.358 3.336 1.00 0.00 H +HETATM 455 X081 DSP D 1 0.504 -6.470 4.530 1.00 0.00 C +HETATM 456 X082 DSP D 1 0.764 -6.250 5.582 1.00 0.00 H +HETATM 457 X083 DSP D 1 0.307 -7.503 4.430 1.00 0.00 H +HETATM 458 X084 DSP D 1 -0.426 -5.961 4.256 1.00 0.00 H +HETATM 459 X085 DSP D 1 -1.078 -9.249 -0.024 1.00 0.00 O +HETATM 460 X086 DSP D 1 -0.711 -6.754 0.147 1.00 0.00 O +HETATM 461 X087 DSP D 1 0.889 -9.637 -4.594 1.00 0.00 O +HETATM 462 X088 DSP D 1 -0.408 -9.701 -4.993 1.00 0.00 C +HETATM 463 X089 DSP D 1 -0.746 -10.610 -5.731 1.00 0.00 O +HETATM 464 X090 DSP D 1 -3.834 -6.569 -2.903 1.00 0.00 C +HETATM 465 X091 DSP D 1 -3.800 -7.613 -2.604 1.00 0.00 H +HETATM 466 X092 DSP D 1 -3.926 -6.553 -4.014 1.00 0.00 H +HETATM 467 X093 DSP D 1 -4.733 -6.079 -2.477 1.00 0.00 H +HETATM 468 X094 DSP D 1 -2.672 -5.775 -2.314 1.00 0.00 C +HETATM 469 X095 DSP D 1 -2.625 -5.814 -1.255 1.00 0.00 H +HETATM 470 X096 DSP D 1 -1.844 -6.314 -2.651 1.00 0.00 H +HETATM 471 X097 DSP D 1 -2.527 -4.281 -2.716 1.00 0.00 C +HETATM 472 X098 DSP D 1 -1.491 -3.998 -2.399 1.00 0.00 H +HETATM 473 X099 DSP D 1 -3.234 -3.635 -2.221 1.00 0.00 H +HETATM 474 X100 DSP D 1 -2.741 -4.062 -4.233 1.00 0.00 C +HETATM 475 X101 DSP D 1 -3.795 -3.960 -4.500 1.00 0.00 H +HETATM 476 X102 DSP D 1 -2.391 -4.896 -4.894 1.00 0.00 H +HETATM 477 X103 DSP D 1 -2.042 -2.782 -4.810 1.00 0.00 C +HETATM 478 X104 DSP D 1 -1.009 -2.912 -4.849 1.00 0.00 H +HETATM 479 X105 DSP D 1 -2.068 -1.962 -4.088 1.00 0.00 H +HETATM 480 X106 DSP D 1 -2.696 -2.235 -6.084 1.00 0.00 C +HETATM 481 X107 DSP D 1 -2.461 -2.768 -7.001 1.00 0.00 H +HETATM 482 X108 DSP D 1 -3.751 -2.354 -5.997 1.00 0.00 H +HETATM 483 X109 DSP D 1 -2.558 -0.726 -6.239 1.00 0.00 C +HETATM 484 X110 DSP D 1 -1.554 -0.631 -5.881 1.00 0.00 H +HETATM 485 X111 DSP D 1 -3.149 -0.157 -5.523 1.00 0.00 H +HETATM 486 X112 DSP D 1 -2.563 -0.169 -7.680 1.00 0.00 C +HETATM 487 X113 DSP D 1 -3.587 -0.175 -8.040 1.00 0.00 H +HETATM 488 X114 DSP D 1 -2.415 0.889 -7.634 1.00 0.00 H +HETATM 489 X115 DSP D 1 -1.671 -0.846 -8.717 1.00 0.00 C +HETATM 490 X116 DSP D 1 -2.008 -0.343 -9.629 1.00 0.00 H +HETATM 491 X117 DSP D 1 -2.096 -1.867 -8.975 1.00 0.00 H +HETATM 492 X118 DSP D 1 -0.140 -0.836 -8.406 1.00 0.00 C +HETATM 493 X119 DSP D 1 0.431 -0.884 -9.355 1.00 0.00 H +HETATM 494 X120 DSP D 1 0.069 0.154 -8.082 1.00 0.00 H +HETATM 495 X121 DSP D 1 0.337 -1.886 -7.464 1.00 0.00 C +HETATM 496 X122 DSP D 1 -0.209 -1.753 -6.515 1.00 0.00 H +HETATM 497 X123 DSP D 1 1.261 -1.610 -7.080 1.00 0.00 H +HETATM 498 X124 DSP D 1 0.206 -3.304 -8.041 1.00 0.00 C +HETATM 499 X125 DSP D 1 0.834 -3.403 -8.938 1.00 0.00 H +HETATM 500 X126 DSP D 1 -0.812 -3.530 -8.340 1.00 0.00 H +HETATM 501 X127 DSP D 1 0.575 -4.365 -6.991 1.00 0.00 C +HETATM 502 X128 DSP D 1 0.746 -3.876 -6.017 1.00 0.00 H +HETATM 503 X129 DSP D 1 1.399 -4.979 -7.305 1.00 0.00 H +HETATM 504 X130 DSP D 1 -0.499 -5.397 -6.872 1.00 0.00 C +HETATM 505 X131 DSP D 1 -0.710 -5.878 -7.854 1.00 0.00 H +HETATM 506 X132 DSP D 1 -1.444 -4.902 -6.604 1.00 0.00 H +HETATM 507 X133 DSP D 1 -0.234 -6.534 -5.940 1.00 0.00 C +HETATM 508 X134 DSP D 1 0.007 -6.023 -5.036 1.00 0.00 H +HETATM 509 X135 DSP D 1 0.643 -7.065 -6.247 1.00 0.00 H +HETATM 510 X136 DSP D 1 -1.402 -7.491 -5.760 1.00 0.00 C +HETATM 511 X137 DSP D 1 -1.567 -7.985 -6.706 1.00 0.00 H +HETATM 512 X138 DSP D 1 -2.325 -6.948 -5.647 1.00 0.00 H +HETATM 513 X139 DSP D 1 -1.351 -8.560 -4.665 1.00 0.00 C +HETATM 514 X140 DSP D 1 -1.217 -8.248 -3.619 1.00 0.00 H +HETATM 515 X141 DSP D 1 -2.296 -8.976 -4.654 1.00 0.00 H +TER 516 DSP D 1 +HETATM 517 X000 DSP E 1 6.269 -6.268 -4.190 1.00 0.00 C +HETATM 518 X001 DSP E 1 6.436 -5.375 -3.634 1.00 0.00 H +HETATM 519 X002 DSP E 1 7.191 -6.480 -4.723 1.00 0.00 H +HETATM 520 X003 DSP E 1 6.124 -7.104 -3.452 1.00 0.00 H +HETATM 521 X004 DSP E 1 5.081 -6.025 -5.105 1.00 0.00 C +HETATM 522 X005 DSP E 1 4.220 -5.693 -4.612 1.00 0.00 H +HETATM 523 X006 DSP E 1 4.843 -6.976 -5.510 1.00 0.00 H +HETATM 524 X007 DSP E 1 5.596 -5.162 -6.263 1.00 0.00 C +HETATM 525 X008 DSP E 1 6.489 -5.664 -6.608 1.00 0.00 H +HETATM 526 X009 DSP E 1 5.878 -4.156 -5.969 1.00 0.00 H +HETATM 527 X010 DSP E 1 4.520 -5.002 -7.320 1.00 0.00 C +HETATM 528 X011 DSP E 1 3.539 -4.854 -6.879 1.00 0.00 H +HETATM 529 X012 DSP E 1 4.456 -5.970 -7.918 1.00 0.00 H +HETATM 530 X013 DSP E 1 4.798 -3.769 -8.309 1.00 0.00 C +HETATM 531 X014 DSP E 1 4.654 -4.205 -9.280 1.00 0.00 H +HETATM 532 X015 DSP E 1 5.860 -3.401 -8.227 1.00 0.00 H +HETATM 533 X016 DSP E 1 3.821 -2.634 -8.196 1.00 0.00 C +HETATM 534 X017 DSP E 1 2.913 -2.922 -7.681 1.00 0.00 H +HETATM 535 X018 DSP E 1 3.548 -2.317 -9.170 1.00 0.00 H +HETATM 536 X019 DSP E 1 4.349 -1.346 -7.558 1.00 0.00 C +HETATM 537 X020 DSP E 1 3.501 -0.707 -7.440 1.00 0.00 H +HETATM 538 X021 DSP E 1 5.066 -0.901 -8.147 1.00 0.00 H +HETATM 539 X022 DSP E 1 4.979 -1.502 -6.172 1.00 0.00 C +HETATM 540 X023 DSP E 1 5.243 -0.503 -5.915 1.00 0.00 H +HETATM 541 X024 DSP E 1 5.842 -2.042 -6.212 1.00 0.00 H +HETATM 542 X025 DSP E 1 4.004 -2.085 -5.136 1.00 0.00 C +HETATM 543 X026 DSP E 1 3.484 -2.971 -5.546 1.00 0.00 H +HETATM 544 X027 DSP E 1 3.245 -1.343 -4.936 1.00 0.00 H +HETATM 545 X028 DSP E 1 4.771 -2.577 -3.816 1.00 0.00 C +HETATM 546 X029 DSP E 1 5.873 -2.564 -3.923 1.00 0.00 H +HETATM 547 X030 DSP E 1 4.502 -3.647 -3.638 1.00 0.00 H +HETATM 548 X031 DSP E 1 4.428 -1.856 -2.517 1.00 0.00 C +HETATM 549 X032 DSP E 1 5.013 -2.327 -1.732 1.00 0.00 H +HETATM 550 X033 DSP E 1 3.429 -1.993 -2.193 1.00 0.00 H +HETATM 551 X034 DSP E 1 5.047 -0.483 -2.383 1.00 0.00 C +HETATM 552 X035 DSP E 1 6.121 -0.495 -2.401 1.00 0.00 H +HETATM 553 X036 DSP E 1 4.741 0.098 -3.232 1.00 0.00 H +HETATM 554 X037 DSP E 1 4.656 0.404 -1.255 1.00 0.00 C +HETATM 555 X038 DSP E 1 3.939 -0.134 -0.647 1.00 0.00 H +HETATM 556 X039 DSP E 1 4.106 1.366 -1.459 1.00 0.00 H +HETATM 557 X040 DSP E 1 5.805 0.633 -0.385 1.00 0.00 C +HETATM 558 X041 DSP E 1 6.483 -0.248 -0.467 1.00 0.00 H +HETATM 559 X042 DSP E 1 6.373 1.415 -0.845 1.00 0.00 H +HETATM 560 X043 DSP E 1 5.494 1.023 0.996 1.00 0.00 C +HETATM 561 X044 DSP E 1 4.545 0.633 1.275 1.00 0.00 H +HETATM 562 X045 DSP E 1 5.405 2.099 1.174 1.00 0.00 H +HETATM 563 X046 DSP E 1 6.617 0.500 1.884 1.00 0.00 C +HETATM 564 X047 DSP E 1 6.470 0.901 2.872 1.00 0.00 H +HETATM 565 X048 DSP E 1 7.591 0.827 1.634 1.00 0.00 H +HETATM 566 X049 DSP E 1 6.567 -1.033 2.016 1.00 0.00 C +HETATM 567 X050 DSP E 1 6.129 -1.566 1.170 1.00 0.00 H +HETATM 568 X051 DSP E 1 7.566 -1.385 2.013 1.00 0.00 H +HETATM 569 X052 DSP E 1 5.821 -1.602 3.203 1.00 0.00 C +HETATM 570 X053 DSP E 1 4.996 -0.948 3.850 1.00 0.00 O +HETATM 571 X054 DSP E 1 6.082 -2.860 3.434 1.00 0.00 O +HETATM 572 X055 DSP E 1 5.546 -3.474 4.644 1.00 0.00 C +HETATM 573 X056 DSP E 1 5.958 -2.956 5.563 1.00 0.00 H +HETATM 574 X057 DSP E 1 4.488 -3.262 4.767 1.00 0.00 H +HETATM 575 X058 DSP E 1 5.830 -5.006 4.706 1.00 0.00 C +HETATM 576 X059 DSP E 1 4.970 -5.448 4.221 1.00 0.00 H +HETATM 577 X060 DSP E 1 6.019 -5.651 6.113 1.00 0.00 C +HETATM 578 X061 DSP E 1 6.517 -4.999 6.866 1.00 0.00 H +HETATM 579 X062 DSP E 1 6.676 -6.478 5.864 1.00 0.00 H +HETATM 580 X063 DSP E 1 4.826 -6.135 6.707 1.00 0.00 O +HETATM 581 X064 DSP E 1 4.001 -5.221 7.677 1.00 0.00 P +HETATM 582 X065 DSP E 1 2.392 -5.419 7.342 1.00 0.00 O +HETATM 583 X066 DSP E 1 1.483 -4.298 7.429 1.00 0.00 C +HETATM 584 X067 DSP E 1 1.827 -3.544 6.748 1.00 0.00 H +HETATM 585 X068 DSP E 1 0.544 -4.659 7.135 1.00 0.00 H +HETATM 586 X069 DSP E 1 1.367 -3.872 8.933 1.00 0.00 C +HETATM 587 X070 DSP E 1 1.025 -4.679 9.544 1.00 0.00 H +HETATM 588 X071 DSP E 1 0.657 -3.133 8.995 1.00 0.00 H +HETATM 589 X072 DSP E 1 2.624 -3.350 9.595 1.00 0.00 N +HETATM 590 X073 DSP E 1 3.291 -4.130 9.850 1.00 0.00 H +HETATM 591 X074 DSP E 1 3.185 -2.794 8.841 1.00 0.00 H +HETATM 592 X075 DSP E 1 2.445 -2.905 10.529 1.00 0.00 H +HETATM 593 X076 DSP E 1 4.219 -3.809 7.315 1.00 0.00 O +HETATM 594 X077 DSP E 1 4.150 -5.702 9.121 1.00 0.00 O +HETATM 595 X078 DSP E 1 6.961 -5.348 3.893 1.00 0.00 O +HETATM 596 X079 DSP E 1 6.871 -6.503 3.155 1.00 0.00 C +HETATM 597 X080 DSP E 1 5.924 -7.243 3.140 1.00 0.00 O +HETATM 598 X081 DSP E 1 0.685 6.382 6.413 1.00 0.00 C +HETATM 599 X082 DSP E 1 0.321 7.399 6.395 1.00 0.00 H +HETATM 600 X083 DSP E 1 1.702 6.292 6.903 1.00 0.00 H +HETATM 601 X084 DSP E 1 0.001 5.678 6.972 1.00 0.00 H +HETATM 602 X085 DSP E 1 0.923 5.899 5.069 1.00 0.00 C +HETATM 603 X086 DSP E 1 1.162 6.729 4.387 1.00 0.00 H +HETATM 604 X087 DSP E 1 0.019 5.440 4.700 1.00 0.00 H +HETATM 605 X088 DSP E 1 2.018 4.790 4.937 1.00 0.00 C +HETATM 606 X089 DSP E 1 1.885 4.037 5.673 1.00 0.00 H +HETATM 607 X090 DSP E 1 2.941 5.242 5.250 1.00 0.00 H +HETATM 608 X091 DSP E 1 2.265 4.183 3.528 1.00 0.00 C +HETATM 609 X092 DSP E 1 2.952 4.848 2.933 1.00 0.00 H +HETATM 610 X093 DSP E 1 1.344 4.305 2.887 1.00 0.00 H +HETATM 611 X094 DSP E 1 2.692 2.679 3.438 1.00 0.00 C +HETATM 612 X095 DSP E 1 2.269 2.186 4.331 1.00 0.00 H +HETATM 613 X096 DSP E 1 3.760 2.612 3.698 1.00 0.00 H +HETATM 614 X097 DSP E 1 2.143 1.842 2.170 1.00 0.00 C +HETATM 615 X098 DSP E 1 2.739 2.022 1.277 1.00 0.00 H +HETATM 616 X099 DSP E 1 1.122 2.254 1.950 1.00 0.00 H +HETATM 617 X100 DSP E 1 1.970 0.421 2.453 1.00 0.00 C +HETATM 618 X101 DSP E 1 1.299 0.201 3.258 1.00 0.00 H +HETATM 619 X102 DSP E 1 2.925 0.016 2.635 1.00 0.00 H +HETATM 620 X103 DSP E 1 1.374 -0.489 1.429 1.00 0.00 C +HETATM 621 X104 DSP E 1 1.653 -0.238 0.369 1.00 0.00 H +HETATM 622 X105 DSP E 1 0.284 -0.478 1.587 1.00 0.00 H +HETATM 623 X106 DSP E 1 1.877 -1.979 1.621 1.00 0.00 C +HETATM 624 X107 DSP E 1 1.090 -2.663 1.304 1.00 0.00 H +HETATM 625 X108 DSP E 1 1.886 -2.146 2.664 1.00 0.00 H +HETATM 626 X109 DSP E 1 3.187 -2.297 0.931 1.00 0.00 C +HETATM 627 X110 DSP E 1 3.930 -1.579 1.225 1.00 0.00 H +HETATM 628 X111 DSP E 1 3.046 -2.056 -0.128 1.00 0.00 H +HETATM 629 X112 DSP E 1 3.792 -3.721 1.222 1.00 0.00 C +HETATM 630 X113 DSP E 1 3.034 -4.476 1.214 1.00 0.00 H +HETATM 631 X114 DSP E 1 4.163 -3.765 2.234 1.00 0.00 H +HETATM 632 X115 DSP E 1 4.851 -4.104 0.179 1.00 0.00 C +HETATM 633 X116 DSP E 1 5.455 -3.218 -0.019 1.00 0.00 H +HETATM 634 X117 DSP E 1 4.263 -4.267 -0.745 1.00 0.00 H +HETATM 635 X118 DSP E 1 5.837 -5.167 0.556 1.00 0.00 C +HETATM 636 X119 DSP E 1 5.409 -6.074 1.091 1.00 0.00 H +HETATM 637 X120 DSP E 1 6.523 -4.747 1.285 1.00 0.00 H +HETATM 638 X121 DSP E 1 6.731 -5.730 -0.629 1.00 0.00 C +HETATM 639 X122 DSP E 1 6.920 -4.974 -1.318 1.00 0.00 H +HETATM 640 X123 DSP E 1 6.150 -6.486 -1.100 1.00 0.00 H +HETATM 641 X124 DSP E 1 8.090 -6.368 -0.120 1.00 0.00 C +HETATM 642 X125 DSP E 1 8.739 -5.497 0.210 1.00 0.00 H +HETATM 643 X126 DSP E 1 8.588 -6.848 -0.974 1.00 0.00 H +HETATM 644 X127 DSP E 1 7.932 -7.414 1.026 1.00 0.00 C +HETATM 645 X128 DSP E 1 8.735 -8.099 0.839 1.00 0.00 H +HETATM 646 X129 DSP E 1 7.011 -7.986 0.886 1.00 0.00 H +HETATM 647 X130 DSP E 1 8.137 -6.904 2.473 1.00 0.00 C +HETATM 648 X131 DSP E 1 8.635 -7.634 3.112 1.00 0.00 H +HETATM 649 X132 DSP E 1 8.752 -6.042 2.479 1.00 0.00 H +TER 650 DSP E 1 +HETATM 651 X000 DSP F 1 8.885 5.181 -7.183 1.00 0.00 C +HETATM 652 X001 DSP F 1 8.035 5.817 -7.264 1.00 0.00 H +HETATM 653 X002 DSP F 1 8.607 4.270 -7.719 1.00 0.00 H +HETATM 654 X003 DSP F 1 9.705 5.683 -7.726 1.00 0.00 H +HETATM 655 X004 DSP F 1 9.409 5.031 -5.770 1.00 0.00 C +HETATM 656 X005 DSP F 1 8.627 4.618 -5.092 1.00 0.00 H +HETATM 657 X006 DSP F 1 9.628 6.062 -5.383 1.00 0.00 H +HETATM 658 X007 DSP F 1 10.571 4.082 -5.729 1.00 0.00 C +HETATM 659 X008 DSP F 1 11.387 4.338 -6.428 1.00 0.00 H +HETATM 660 X009 DSP F 1 10.224 3.100 -5.938 1.00 0.00 H +HETATM 661 X010 DSP F 1 11.165 4.017 -4.314 1.00 0.00 C +HETATM 662 X011 DSP F 1 10.784 4.813 -3.664 1.00 0.00 H +HETATM 663 X012 DSP F 1 12.192 4.205 -4.411 1.00 0.00 H +HETATM 664 X013 DSP F 1 10.732 2.670 -3.595 1.00 0.00 C +HETATM 665 X014 DSP F 1 11.245 1.803 -3.939 1.00 0.00 H +HETATM 666 X015 DSP F 1 9.681 2.443 -3.689 1.00 0.00 H +HETATM 667 X016 DSP F 1 10.883 2.770 -2.068 1.00 0.00 C +HETATM 668 X017 DSP F 1 10.528 3.757 -1.845 1.00 0.00 H +HETATM 669 X018 DSP F 1 11.946 2.760 -1.939 1.00 0.00 H +HETATM 670 X019 DSP F 1 10.169 1.719 -1.250 1.00 0.00 C +HETATM 671 X020 DSP F 1 10.751 0.830 -1.297 1.00 0.00 H +HETATM 672 X021 DSP F 1 9.192 1.475 -1.709 1.00 0.00 H +HETATM 673 X022 DSP F 1 9.936 2.092 0.201 1.00 0.00 C +HETATM 674 X023 DSP F 1 10.906 2.255 0.662 1.00 0.00 H +HETATM 675 X024 DSP F 1 9.429 1.192 0.597 1.00 0.00 H +HETATM 676 X025 DSP F 1 8.985 3.143 0.403 1.00 0.00 C +HETATM 677 X026 DSP F 1 8.015 2.857 -0.031 1.00 0.00 H +HETATM 678 X027 DSP F 1 9.236 4.073 -0.039 1.00 0.00 H +HETATM 679 X028 DSP F 1 8.738 3.333 1.899 1.00 0.00 C +HETATM 680 X029 DSP F 1 9.642 3.670 2.387 1.00 0.00 H +HETATM 681 X030 DSP F 1 8.541 2.400 2.366 1.00 0.00 H +HETATM 682 X031 DSP F 1 7.591 4.241 2.220 1.00 0.00 C +HETATM 683 X032 DSP F 1 6.704 3.824 1.755 1.00 0.00 H +HETATM 684 X033 DSP F 1 7.732 5.240 1.728 1.00 0.00 H +HETATM 685 X034 DSP F 1 7.298 4.353 3.701 1.00 0.00 C +HETATM 686 X035 DSP F 1 8.081 4.908 4.227 1.00 0.00 H +HETATM 687 X036 DSP F 1 7.324 3.338 4.171 1.00 0.00 H +HETATM 688 X037 DSP F 1 5.870 4.939 4.013 1.00 0.00 C +HETATM 689 X038 DSP F 1 5.130 4.396 3.410 1.00 0.00 H +HETATM 690 X039 DSP F 1 5.827 5.960 3.589 1.00 0.00 H +HETATM 691 X040 DSP F 1 5.623 4.908 5.475 1.00 0.00 C +HETATM 692 X041 DSP F 1 6.447 5.369 6.067 1.00 0.00 H +HETATM 693 X042 DSP F 1 4.800 5.576 5.684 1.00 0.00 H +HETATM 694 X043 DSP F 1 5.188 3.564 6.017 1.00 0.00 C +HETATM 695 X044 DSP F 1 5.720 2.849 5.426 1.00 0.00 H +HETATM 696 X045 DSP F 1 4.160 3.406 5.766 1.00 0.00 H +HETATM 697 X046 DSP F 1 5.372 3.358 7.577 1.00 0.00 C +HETATM 698 X047 DSP F 1 5.005 2.400 7.934 1.00 0.00 H +HETATM 699 X048 DSP F 1 4.721 4.122 7.947 1.00 0.00 H +HETATM 700 X049 DSP F 1 6.846 3.672 8.110 1.00 0.00 C +HETATM 701 X050 DSP F 1 6.977 4.758 7.851 1.00 0.00 H +HETATM 702 X051 DSP F 1 6.874 3.536 9.167 1.00 0.00 H +HETATM 703 X052 DSP F 1 7.958 2.846 7.487 1.00 0.00 C +HETATM 704 X053 DSP F 1 9.120 3.015 7.772 1.00 0.00 O +HETATM 705 X054 DSP F 1 7.503 1.742 6.840 1.00 0.00 O +HETATM 706 X055 DSP F 1 8.385 0.608 6.557 1.00 0.00 C +HETATM 707 X056 DSP F 1 8.945 0.275 7.467 1.00 0.00 H +HETATM 708 X057 DSP F 1 9.058 0.898 5.794 1.00 0.00 H +HETATM 709 X058 DSP F 1 7.488 -0.570 6.199 1.00 0.00 C +HETATM 710 X059 DSP F 1 6.654 -0.287 5.528 1.00 0.00 H +HETATM 711 X060 DSP F 1 6.849 -1.114 7.530 1.00 0.00 C +HETATM 712 X061 DSP F 1 7.642 -1.564 8.175 1.00 0.00 H +HETATM 713 X062 DSP F 1 6.068 -1.882 7.424 1.00 0.00 H +HETATM 714 X063 DSP F 1 6.196 -0.089 8.148 1.00 0.00 O +HETATM 715 X064 DSP F 1 5.450 -0.282 9.546 1.00 0.00 P +HETATM 716 X065 DSP F 1 4.000 -0.964 9.158 1.00 0.00 O +HETATM 717 X066 DSP F 1 3.060 -0.346 8.269 1.00 0.00 C +HETATM 718 X067 DSP F 1 3.020 0.726 8.475 1.00 0.00 H +HETATM 719 X068 DSP F 1 2.056 -0.756 8.436 1.00 0.00 H +HETATM 720 X069 DSP F 1 3.550 -0.529 6.792 1.00 0.00 C +HETATM 721 X070 DSP F 1 4.111 -1.451 6.764 1.00 0.00 H +HETATM 722 X071 DSP F 1 4.392 0.584 6.357 1.00 0.00 O +HETATM 723 X072 DSP F 1 5.140 0.712 6.993 1.00 0.00 H +HETATM 724 X073 DSP F 1 2.302 -0.635 5.849 1.00 0.00 C +HETATM 725 X074 DSP F 1 1.504 -1.074 6.471 1.00 0.00 H +HETATM 726 X075 DSP F 1 1.954 0.363 5.523 1.00 0.00 H +HETATM 727 X076 DSP F 1 5.198 1.023 10.152 1.00 0.00 O +HETATM 728 X077 DSP F 1 6.221 -1.227 10.315 1.00 0.00 O +HETATM 729 X078 DSP F 1 8.186 -1.669 5.582 1.00 0.00 O +HETATM 730 X079 DSP F 1 8.989 -1.541 4.504 1.00 0.00 C +HETATM 731 X080 DSP F 1 9.134 -0.474 3.927 1.00 0.00 O +HETATM 732 X081 DSP F 1 2.583 -1.544 4.779 1.00 0.00 O +HETATM 733 X082 DSP F 1 3.434 -1.176 4.489 1.00 0.00 H +HETATM 734 X083 DSP F 1 3.252 4.495 0.275 1.00 0.00 C +HETATM 735 X084 DSP F 1 2.517 4.127 -0.401 1.00 0.00 H +HETATM 736 X085 DSP F 1 2.855 5.361 0.903 1.00 0.00 H +HETATM 737 X086 DSP F 1 3.530 3.715 1.004 1.00 0.00 H +HETATM 738 X087 DSP F 1 4.424 4.981 -0.582 1.00 0.00 C +HETATM 739 X088 DSP F 1 4.011 5.750 -1.175 1.00 0.00 H +HETATM 740 X089 DSP F 1 5.190 5.463 0.028 1.00 0.00 H +HETATM 741 X090 DSP F 1 5.181 3.909 -1.385 1.00 0.00 C +HETATM 742 X091 DSP F 1 4.485 3.444 -2.031 1.00 0.00 H +HETATM 743 X092 DSP F 1 5.408 3.235 -0.583 1.00 0.00 H +HETATM 744 X093 DSP F 1 6.378 4.463 -2.189 1.00 0.00 C +HETATM 745 X094 DSP F 1 7.039 5.062 -1.590 1.00 0.00 H +HETATM 746 X095 DSP F 1 6.109 5.158 -2.937 1.00 0.00 H +HETATM 747 X096 DSP F 1 7.149 3.347 -2.947 1.00 0.00 C +HETATM 748 X097 DSP F 1 7.214 2.458 -2.291 1.00 0.00 H +HETATM 749 X098 DSP F 1 8.111 3.758 -3.145 1.00 0.00 H +HETATM 750 X099 DSP F 1 6.438 2.924 -4.233 1.00 0.00 C +HETATM 751 X100 DSP F 1 6.180 3.848 -4.763 1.00 0.00 H +HETATM 752 X101 DSP F 1 5.468 2.441 -3.970 1.00 0.00 H +HETATM 753 X102 DSP F 1 7.174 1.909 -5.154 1.00 0.00 C +HETATM 754 X103 DSP F 1 8.084 2.254 -5.564 1.00 0.00 H +HETATM 755 X104 DSP F 1 6.555 1.644 -6.017 1.00 0.00 H +HETATM 756 X105 DSP F 1 7.493 0.534 -4.400 1.00 0.00 C +HETATM 757 X106 DSP F 1 6.598 0.027 -4.399 1.00 0.00 H +HETATM 758 X107 DSP F 1 7.746 0.776 -3.409 1.00 0.00 H +HETATM 759 X108 DSP F 1 8.605 -0.331 -4.946 1.00 0.00 C +HETATM 760 X109 DSP F 1 9.553 0.189 -4.850 1.00 0.00 H +HETATM 761 X110 DSP F 1 8.515 -0.568 -5.968 1.00 0.00 H +HETATM 762 X111 DSP F 1 8.895 -1.609 -4.127 1.00 0.00 C +HETATM 763 X112 DSP F 1 9.819 -2.071 -4.408 1.00 0.00 H +HETATM 764 X113 DSP F 1 8.140 -2.373 -4.416 1.00 0.00 H +HETATM 765 X114 DSP F 1 8.991 -1.498 -2.502 1.00 0.00 C +HETATM 766 X115 DSP F 1 8.456 -0.696 -2.087 1.00 0.00 H +HETATM 767 X116 DSP F 1 9.978 -1.307 -2.227 1.00 0.00 H +HETATM 768 X117 DSP F 1 8.526 -2.710 -1.765 1.00 0.00 C +HETATM 769 X118 DSP F 1 9.006 -3.614 -2.085 1.00 0.00 H +HETATM 770 X119 DSP F 1 7.520 -2.915 -2.143 1.00 0.00 H +HETATM 771 X120 DSP F 1 8.675 -2.504 -0.266 1.00 0.00 C +HETATM 772 X121 DSP F 1 8.014 -3.156 0.262 1.00 0.00 H +HETATM 773 X122 DSP F 1 8.354 -1.504 -0.011 1.00 0.00 H +HETATM 774 X123 DSP F 1 10.132 -2.779 0.261 1.00 0.00 C +HETATM 775 X124 DSP F 1 10.889 -2.462 -0.497 1.00 0.00 H +HETATM 776 X125 DSP F 1 10.310 -3.888 0.227 1.00 0.00 H +HETATM 777 X126 DSP F 1 10.379 -2.366 1.725 1.00 0.00 C +HETATM 778 X127 DSP F 1 10.091 -1.330 1.858 1.00 0.00 H +HETATM 779 X128 DSP F 1 11.441 -2.420 1.941 1.00 0.00 H +HETATM 780 X129 DSP F 1 9.642 -3.254 2.721 1.00 0.00 C +HETATM 781 X130 DSP F 1 10.047 -4.197 2.602 1.00 0.00 H +HETATM 782 X131 DSP F 1 8.642 -3.319 2.380 1.00 0.00 H +HETATM 783 X132 DSP F 1 9.707 -2.798 4.198 1.00 0.00 C +HETATM 784 X133 DSP F 1 9.356 -3.612 4.825 1.00 0.00 H +HETATM 785 X134 DSP F 1 10.788 -2.603 4.447 1.00 0.00 H +TER 786 DSP F 1 +ENDMDL +MODEL 2 +HETATM 1 X000 DPP A 1 -7.557 -6.823 -0.572 1.00 0.00 C +HETATM 2 X001 DPP A 1 -7.902 -5.887 -0.350 1.00 0.00 H +HETATM 3 X002 DPP A 1 -8.233 -7.641 -0.241 1.00 0.00 H +HETATM 4 X003 DPP A 1 -7.410 -6.890 -1.651 1.00 0.00 H +HETATM 5 X004 DPP A 1 -6.133 -6.874 -0.002 1.00 0.00 C +HETATM 6 X005 DPP A 1 -6.207 -6.616 1.107 1.00 0.00 H +HETATM 7 X006 DPP A 1 -5.472 -6.081 -0.379 1.00 0.00 H +HETATM 8 X007 DPP A 1 -5.547 -8.309 -0.074 1.00 0.00 C +HETATM 9 X008 DPP A 1 -5.529 -8.644 -1.113 1.00 0.00 H +HETATM 10 X009 DPP A 1 -6.174 -8.999 0.473 1.00 0.00 H +HETATM 11 X010 DPP A 1 -4.135 -8.385 0.410 1.00 0.00 C +HETATM 12 X011 DPP A 1 -3.440 -7.697 -0.205 1.00 0.00 H +HETATM 13 X012 DPP A 1 -3.751 -9.404 0.279 1.00 0.00 H +HETATM 14 X013 DPP A 1 -4.044 -8.101 1.962 1.00 0.00 C +HETATM 15 X014 DPP A 1 -4.777 -8.660 2.534 1.00 0.00 H +HETATM 16 X015 DPP A 1 -4.327 -7.073 2.106 1.00 0.00 H +HETATM 17 X016 DPP A 1 -2.722 -8.253 2.601 1.00 0.00 C +HETATM 18 X017 DPP A 1 -2.084 -7.439 2.310 1.00 0.00 H +HETATM 19 X018 DPP A 1 -2.323 -9.184 2.181 1.00 0.00 H +HETATM 20 X019 DPP A 1 -2.650 -8.242 4.153 1.00 0.00 C +HETATM 21 X020 DPP A 1 -1.699 -8.412 4.509 1.00 0.00 H +HETATM 22 X021 DPP A 1 -3.284 -9.026 4.574 1.00 0.00 H +HETATM 23 X022 DPP A 1 -3.025 -6.916 4.791 1.00 0.00 C +HETATM 24 X023 DPP A 1 -2.724 -6.051 4.264 1.00 0.00 H +HETATM 25 X024 DPP A 1 -2.505 -6.742 5.730 1.00 0.00 H +HETATM 26 X025 DPP A 1 -4.541 -6.801 4.983 1.00 0.00 C +HETATM 27 X026 DPP A 1 -4.903 -7.631 5.560 1.00 0.00 H +HETATM 28 X027 DPP A 1 -5.069 -7.003 4.019 1.00 0.00 H +HETATM 29 X028 DPP A 1 -4.958 -5.417 5.484 1.00 0.00 C +HETATM 30 X029 DPP A 1 -4.748 -4.712 4.689 1.00 0.00 H +HETATM 31 X030 DPP A 1 -4.335 -5.176 6.392 1.00 0.00 H +HETATM 32 X031 DPP A 1 -6.446 -5.355 6.007 1.00 0.00 C +HETATM 33 X032 DPP A 1 -6.752 -4.447 6.615 1.00 0.00 H +HETATM 34 X033 DPP A 1 -6.491 -6.184 6.711 1.00 0.00 H +HETATM 35 X034 DPP A 1 -7.422 -5.658 4.873 1.00 0.00 C +HETATM 36 X035 DPP A 1 -8.395 -5.638 5.280 1.00 0.00 H +HETATM 37 X036 DPP A 1 -7.184 -6.656 4.353 1.00 0.00 H +HETATM 38 X037 DPP A 1 -7.415 -4.499 3.926 1.00 0.00 C +HETATM 39 X038 DPP A 1 -7.044 -3.587 4.359 1.00 0.00 H +HETATM 40 X039 DPP A 1 -6.768 -4.873 3.112 1.00 0.00 H +HETATM 41 X040 DPP A 1 -8.721 -4.139 3.160 1.00 0.00 C +HETATM 42 X041 DPP A 1 -8.338 -3.530 2.384 1.00 0.00 H +HETATM 43 X042 DPP A 1 -9.127 -5.068 2.646 1.00 0.00 H +HETATM 44 X043 DPP A 1 -9.880 -3.519 3.883 1.00 0.00 C +HETATM 45 X044 DPP A 1 -9.576 -2.977 4.761 1.00 0.00 H +HETATM 46 X045 DPP A 1 -10.604 -4.288 4.229 1.00 0.00 H +HETATM 47 X046 DPP A 1 -10.700 -2.533 3.057 1.00 0.00 C +HETATM 48 X047 DPP A 1 -11.890 -2.649 2.812 1.00 0.00 O +HETATM 49 X048 DPP A 1 -9.891 -1.548 2.581 1.00 0.00 O +HETATM 50 X049 DPP A 1 -10.405 -0.468 1.770 1.00 0.00 C +HETATM 51 X050 DPP A 1 -11.264 -0.085 2.248 1.00 0.00 H +HETATM 52 X051 DPP A 1 -9.684 0.324 1.750 1.00 0.00 H +HETATM 53 X052 DPP A 1 -10.640 -0.944 0.337 1.00 0.00 C +HETATM 54 X053 DPP A 1 -11.435 -1.742 0.421 1.00 0.00 H +HETATM 55 X054 DPP A 1 -9.307 -1.492 -0.194 1.00 0.00 C +HETATM 56 X055 DPP A 1 -8.496 -0.797 0.039 1.00 0.00 H +HETATM 57 X056 DPP A 1 -9.011 -2.437 0.297 1.00 0.00 H +HETATM 58 X057 DPP A 1 -9.345 -1.757 -1.598 1.00 0.00 O +HETATM 59 X058 DPP A 1 -10.152 -3.004 -2.251 1.00 0.00 P +HETATM 60 X059 DPP A 1 -11.399 -2.314 -3.044 1.00 0.00 O +HETATM 61 X060 DPP A 1 -11.165 -1.226 -3.991 1.00 0.00 C +HETATM 62 X061 DPP A 1 -12.166 -0.807 -4.216 1.00 0.00 H +HETATM 63 X062 DPP A 1 -10.621 -0.551 -3.370 1.00 0.00 H +HETATM 64 X063 DPP A 1 -10.338 -1.371 -5.290 1.00 0.00 C +HETATM 65 X064 DPP A 1 -10.819 -0.733 -6.082 1.00 0.00 H +HETATM 66 X065 DPP A 1 -10.218 -2.737 -5.686 1.00 0.00 O +HETATM 67 X066 DPP A 1 -9.941 -3.265 -4.794 1.00 0.00 H +HETATM 68 X067 DPP A 1 -8.920 -0.788 -5.074 1.00 0.00 C +HETATM 69 X068 DPP A 1 -9.024 0.294 -4.834 1.00 0.00 H +HETATM 70 X069 DPP A 1 -8.452 -1.209 -4.188 1.00 0.00 H +HETATM 71 X070 DPP A 1 -10.646 -3.814 -1.151 1.00 0.00 O +HETATM 72 X071 DPP A 1 -9.323 -3.588 -3.359 1.00 0.00 O +HETATM 73 X072 DPP A 1 -11.096 0.078 -0.618 1.00 0.00 O +HETATM 74 X073 DPP A 1 -10.817 1.412 -0.521 1.00 0.00 C +HETATM 75 X074 DPP A 1 -10.677 2.060 0.520 1.00 0.00 O +HETATM 76 X075 DPP A 1 -8.128 -1.103 -6.207 1.00 0.00 O +HETATM 77 X076 DPP A 1 -8.236 -2.017 -6.495 1.00 0.00 H +HETATM 78 X077 DPP A 1 -0.920 2.946 -6.380 1.00 0.00 C +HETATM 79 X078 DPP A 1 -0.086 2.856 -5.700 1.00 0.00 H +HETATM 80 X079 DPP A 1 -0.834 2.191 -7.180 1.00 0.00 H +HETATM 81 X080 DPP A 1 -1.888 2.731 -5.868 1.00 0.00 H +HETATM 82 X081 DPP A 1 -0.967 4.361 -6.876 1.00 0.00 C +HETATM 83 X082 DPP A 1 -0.090 4.546 -7.472 1.00 0.00 H +HETATM 84 X083 DPP A 1 -1.094 5.016 -6.061 1.00 0.00 H +HETATM 85 X084 DPP A 1 -2.219 4.639 -7.714 1.00 0.00 C +HETATM 86 X085 DPP A 1 -3.057 4.418 -7.063 1.00 0.00 H +HETATM 87 X086 DPP A 1 -2.120 3.881 -8.528 1.00 0.00 H +HETATM 88 X087 DPP A 1 -2.303 6.078 -8.220 1.00 0.00 C +HETATM 89 X088 DPP A 1 -3.266 6.236 -8.773 1.00 0.00 H +HETATM 90 X089 DPP A 1 -1.505 6.372 -8.878 1.00 0.00 H +HETATM 91 X090 DPP A 1 -2.314 7.261 -7.199 1.00 0.00 C +HETATM 92 X091 DPP A 1 -2.396 8.250 -7.673 1.00 0.00 H +HETATM 93 X092 DPP A 1 -1.353 7.162 -6.625 1.00 0.00 H +HETATM 94 X093 DPP A 1 -3.456 7.190 -6.139 1.00 0.00 C +HETATM 95 X094 DPP A 1 -3.414 8.114 -5.634 1.00 0.00 H +HETATM 96 X095 DPP A 1 -3.278 6.473 -5.262 1.00 0.00 H +HETATM 97 X096 DPP A 1 -4.938 6.953 -6.618 1.00 0.00 C +HETATM 98 X097 DPP A 1 -5.033 5.992 -7.036 1.00 0.00 H +HETATM 99 X098 DPP A 1 -5.258 7.598 -7.377 1.00 0.00 H +HETATM 100 X099 DPP A 1 -5.927 7.178 -5.546 1.00 0.00 C +HETATM 101 X100 DPP A 1 -5.665 6.642 -4.627 1.00 0.00 H +HETATM 102 X101 DPP A 1 -5.926 8.310 -5.152 1.00 0.00 H +HETATM 103 X102 DPP A 1 -7.339 6.764 -5.843 1.00 0.00 C +HETATM 104 X103 DPP A 1 -8.093 7.475 -5.676 1.00 0.00 H +HETATM 105 X104 DPP A 1 -7.347 6.687 -6.949 1.00 0.00 H +HETATM 106 X105 DPP A 1 -7.774 5.416 -5.254 1.00 0.00 C +HETATM 107 X106 DPP A 1 -8.529 4.907 -5.891 1.00 0.00 H +HETATM 108 X107 DPP A 1 -6.893 4.739 -5.253 1.00 0.00 H +HETATM 109 X108 DPP A 1 -8.266 5.566 -3.815 1.00 0.00 C +HETATM 110 X109 DPP A 1 -8.961 6.460 -3.705 1.00 0.00 H +HETATM 111 X110 DPP A 1 -7.489 5.682 -3.096 1.00 0.00 H +HETATM 112 X111 DPP A 1 -8.984 4.294 -3.361 1.00 0.00 C +HETATM 113 X112 DPP A 1 -9.723 4.059 -4.098 1.00 0.00 H +HETATM 114 X113 DPP A 1 -8.275 3.398 -3.415 1.00 0.00 H +HETATM 115 X114 DPP A 1 -9.594 4.359 -1.964 1.00 0.00 C +HETATM 116 X115 DPP A 1 -8.842 4.097 -1.256 1.00 0.00 H +HETATM 117 X116 DPP A 1 -9.835 5.411 -1.728 1.00 0.00 H +HETATM 118 X117 DPP A 1 -10.839 3.625 -1.836 1.00 0.00 C +HETATM 119 X118 DPP A 1 -11.270 3.950 -0.874 1.00 0.00 H +HETATM 120 X119 DPP A 1 -11.621 4.104 -2.409 1.00 0.00 H +HETATM 121 X120 DPP A 1 -10.859 2.079 -1.891 1.00 0.00 C +HETATM 122 X121 DPP A 1 -9.940 1.821 -2.350 1.00 0.00 H +HETATM 123 X122 DPP A 1 -11.604 1.534 -2.528 1.00 0.00 H +TER 124 DPP A 1 +HETATM 125 X000 DPP B 1 -6.359 2.445 -6.455 1.00 0.00 C +HETATM 126 X001 DPP B 1 -6.480 1.505 -7.043 1.00 0.00 H +HETATM 127 X002 DPP B 1 -6.615 3.290 -7.111 1.00 0.00 H +HETATM 128 X003 DPP B 1 -7.059 2.413 -5.654 1.00 0.00 H +HETATM 129 X004 DPP B 1 -4.898 2.467 -5.947 1.00 0.00 C +HETATM 130 X005 DPP B 1 -4.295 2.565 -6.833 1.00 0.00 H +HETATM 131 X006 DPP B 1 -4.558 1.520 -5.483 1.00 0.00 H +HETATM 132 X007 DPP B 1 -4.507 3.640 -5.095 1.00 0.00 C +HETATM 133 X008 DPP B 1 -4.910 4.606 -5.435 1.00 0.00 H +HETATM 134 X009 DPP B 1 -3.448 3.742 -5.097 1.00 0.00 H +HETATM 135 X010 DPP B 1 -4.932 3.432 -3.679 1.00 0.00 C +HETATM 136 X011 DPP B 1 -4.387 2.561 -3.268 1.00 0.00 H +HETATM 137 X012 DPP B 1 -5.953 3.172 -3.585 1.00 0.00 H +HETATM 138 X013 DPP B 1 -4.719 4.542 -2.697 1.00 0.00 C +HETATM 139 X014 DPP B 1 -5.424 5.367 -2.919 1.00 0.00 H +HETATM 140 X015 DPP B 1 -3.723 4.911 -2.875 1.00 0.00 H +HETATM 141 X016 DPP B 1 -4.970 4.120 -1.274 1.00 0.00 C +HETATM 142 X017 DPP B 1 -4.471 3.212 -1.011 1.00 0.00 H +HETATM 143 X018 DPP B 1 -6.042 3.913 -1.123 1.00 0.00 H +HETATM 144 X019 DPP B 1 -4.574 5.154 -0.227 1.00 0.00 C +HETATM 145 X020 DPP B 1 -3.615 5.566 -0.538 1.00 0.00 H +HETATM 146 X021 DPP B 1 -4.339 4.579 0.662 1.00 0.00 H +HETATM 147 X022 DPP B 1 -5.569 6.223 0.068 1.00 0.00 C +HETATM 148 X023 DPP B 1 -6.549 5.751 0.156 1.00 0.00 H +HETATM 149 X024 DPP B 1 -5.490 6.877 -0.835 1.00 0.00 H +HETATM 150 X025 DPP B 1 -5.276 7.118 1.213 1.00 0.00 C +HETATM 151 X026 DPP B 1 -6.150 7.834 1.268 1.00 0.00 H +HETATM 152 X027 DPP B 1 -4.400 7.762 0.936 1.00 0.00 H +HETATM 153 X028 DPP B 1 -5.108 6.433 2.553 1.00 0.00 C +HETATM 154 X029 DPP B 1 -4.356 5.712 2.508 1.00 0.00 H +HETATM 155 X030 DPP B 1 -6.037 5.919 2.778 1.00 0.00 H +HETATM 156 X031 DPP B 1 -4.675 7.365 3.748 1.00 0.00 C +HETATM 157 X032 DPP B 1 -5.606 7.823 4.176 1.00 0.00 H +HETATM 158 X033 DPP B 1 -3.979 8.107 3.351 1.00 0.00 H +HETATM 159 X034 DPP B 1 -3.998 6.675 4.957 1.00 0.00 C +HETATM 160 X035 DPP B 1 -2.977 6.329 4.715 1.00 0.00 H +HETATM 161 X036 DPP B 1 -3.905 7.535 5.646 1.00 0.00 H +HETATM 162 X037 DPP B 1 -4.792 5.456 5.501 1.00 0.00 C +HETATM 163 X038 DPP B 1 -4.665 5.511 6.617 1.00 0.00 H +HETATM 164 X039 DPP B 1 -5.876 5.531 5.365 1.00 0.00 H +HETATM 165 X040 DPP B 1 -4.406 4.060 4.874 1.00 0.00 C +HETATM 166 X041 DPP B 1 -4.745 3.979 3.859 1.00 0.00 H +HETATM 167 X042 DPP B 1 -3.318 3.925 4.714 1.00 0.00 H +HETATM 168 X043 DPP B 1 -4.887 2.862 5.703 1.00 0.00 C +HETATM 169 X044 DPP B 1 -4.476 3.017 6.718 1.00 0.00 H +HETATM 170 X045 DPP B 1 -5.950 2.912 5.633 1.00 0.00 H +HETATM 171 X046 DPP B 1 -4.475 1.522 5.128 1.00 0.00 C +HETATM 172 X047 DPP B 1 -3.918 0.625 5.774 1.00 0.00 O +HETATM 173 X048 DPP B 1 -4.883 1.347 3.848 1.00 0.00 O +HETATM 174 X049 DPP B 1 -4.708 0.018 3.248 1.00 0.00 C +HETATM 175 X050 DPP B 1 -3.693 -0.227 3.253 1.00 0.00 H +HETATM 176 X051 DPP B 1 -5.019 0.084 2.188 1.00 0.00 H +HETATM 177 X052 DPP B 1 -5.463 -1.107 3.941 1.00 0.00 C +HETATM 178 X053 DPP B 1 -4.844 -1.357 4.859 1.00 0.00 H +HETATM 179 X054 DPP B 1 -6.960 -0.661 4.265 1.00 0.00 C +HETATM 180 X055 DPP B 1 -6.962 0.457 4.411 1.00 0.00 H +HETATM 181 X056 DPP B 1 -7.514 -0.889 3.347 1.00 0.00 H +HETATM 182 X057 DPP B 1 -7.577 -1.309 5.391 1.00 0.00 O +HETATM 183 X058 DPP B 1 -7.093 -0.995 6.906 1.00 0.00 P +HETATM 184 X059 DPP B 1 -6.743 0.541 6.927 1.00 0.00 O +HETATM 185 X060 DPP B 1 -6.635 1.232 8.168 1.00 0.00 C +HETATM 186 X061 DPP B 1 -7.453 0.956 8.803 1.00 0.00 H +HETATM 187 X062 DPP B 1 -6.739 2.254 7.897 1.00 0.00 H +HETATM 188 X063 DPP B 1 -5.226 1.076 8.811 1.00 0.00 C +HETATM 189 X064 DPP B 1 -4.480 1.179 8.045 1.00 0.00 H +HETATM 190 X065 DPP B 1 -5.009 -0.347 9.236 1.00 0.00 N +HETATM 191 X066 DPP B 1 -5.782 -0.645 9.800 1.00 0.00 H +HETATM 192 X067 DPP B 1 -4.984 -1.046 8.403 1.00 0.00 H +HETATM 193 X068 DPP B 1 -4.122 -0.494 9.758 1.00 0.00 H +HETATM 194 X069 DPP B 1 -4.978 2.176 9.821 1.00 0.00 C +HETATM 195 X070 DPP B 1 -8.271 -1.369 7.735 1.00 0.00 O +HETATM 196 X071 DPP B 1 -5.802 -1.730 7.115 1.00 0.00 O +HETATM 197 X072 DPP B 1 -5.344 -2.276 3.077 1.00 0.00 O +HETATM 198 X073 DPP B 1 -5.903 -2.276 1.808 1.00 0.00 C +HETATM 199 X074 DPP B 1 -6.519 -1.359 1.311 1.00 0.00 O +HETATM 200 X075 DPP B 1 -4.034 2.875 9.677 1.00 0.00 O +HETATM 201 X076 DPP B 1 -5.655 2.299 10.820 1.00 0.00 O +HETATM 202 X077 DPP B 1 -8.993 4.120 5.350 1.00 0.00 C +HETATM 203 X078 DPP B 1 -8.203 4.813 4.983 1.00 0.00 H +HETATM 204 X079 DPP B 1 -9.140 4.249 6.498 1.00 0.00 H +HETATM 205 X080 DPP B 1 -9.989 4.445 4.985 1.00 0.00 H +HETATM 206 X081 DPP B 1 -8.859 2.674 5.052 1.00 0.00 C +HETATM 207 X082 DPP B 1 -9.793 2.199 5.379 1.00 0.00 H +HETATM 208 X083 DPP B 1 -8.079 2.191 5.667 1.00 0.00 H +HETATM 209 X084 DPP B 1 -8.714 2.485 3.505 1.00 0.00 C +HETATM 210 X085 DPP B 1 -9.647 2.867 3.024 1.00 0.00 H +HETATM 211 X086 DPP B 1 -8.633 1.397 3.205 1.00 0.00 H +HETATM 212 X087 DPP B 1 -7.543 3.176 2.899 1.00 0.00 C +HETATM 213 X088 DPP B 1 -6.610 2.842 3.425 1.00 0.00 H +HETATM 214 X089 DPP B 1 -7.534 4.236 3.138 1.00 0.00 H +HETATM 215 X090 DPP B 1 -7.533 3.053 1.413 1.00 0.00 C +HETATM 216 X091 DPP B 1 -7.014 3.907 0.970 1.00 0.00 H +HETATM 217 X092 DPP B 1 -8.556 3.070 1.068 1.00 0.00 H +HETATM 218 X093 DPP B 1 -6.795 1.863 0.964 1.00 0.00 C +HETATM 219 X094 DPP B 1 -5.704 1.939 1.091 1.00 0.00 H +HETATM 220 X095 DPP B 1 -7.083 1.036 1.528 1.00 0.00 H +HETATM 221 X096 DPP B 1 -7.091 1.564 -0.499 1.00 0.00 C +HETATM 222 X097 DPP B 1 -7.460 2.385 -1.069 1.00 0.00 H +HETATM 223 X098 DPP B 1 -8.044 1.112 -0.448 1.00 0.00 H +HETATM 224 X099 DPP B 1 -6.111 0.762 -1.212 1.00 0.00 C +HETATM 225 X100 DPP B 1 -5.685 -0.015 -0.507 1.00 0.00 H +HETATM 226 X101 DPP B 1 -5.165 1.307 -1.460 1.00 0.00 H +HETATM 227 X102 DPP B 1 -6.738 0.353 -2.534 1.00 0.00 C +HETATM 228 X103 DPP B 1 -7.213 1.134 -3.035 1.00 0.00 H +HETATM 229 X104 DPP B 1 -7.563 -0.320 -2.417 1.00 0.00 H +HETATM 230 X105 DPP B 1 -5.700 -0.177 -3.432 1.00 0.00 C +HETATM 231 X106 DPP B 1 -6.088 -0.223 -4.480 1.00 0.00 H +HETATM 232 X107 DPP B 1 -4.916 0.519 -3.484 1.00 0.00 H +HETATM 233 X108 DPP B 1 -5.136 -1.567 -3.123 1.00 0.00 C +HETATM 234 X109 DPP B 1 -4.262 -1.483 -2.464 1.00 0.00 H +HETATM 235 X110 DPP B 1 -4.697 -1.876 -4.092 1.00 0.00 H +HETATM 236 X111 DPP B 1 -6.025 -2.738 -2.781 1.00 0.00 C +HETATM 237 X112 DPP B 1 -6.957 -2.709 -3.326 1.00 0.00 H +HETATM 238 X113 DPP B 1 -5.517 -3.678 -3.180 1.00 0.00 H +HETATM 239 X114 DPP B 1 -6.354 -2.966 -1.286 1.00 0.00 C +HETATM 240 X115 DPP B 1 -7.113 -3.622 -1.128 1.00 0.00 H +HETATM 241 X116 DPP B 1 -6.822 -2.096 -0.918 1.00 0.00 H +HETATM 242 X117 DPP B 1 -5.187 -3.260 -0.384 1.00 0.00 C +HETATM 243 X118 DPP B 1 -4.524 -2.377 -0.522 1.00 0.00 H +HETATM 244 X119 DPP B 1 -4.710 -4.132 -0.741 1.00 0.00 H +HETATM 245 X120 DPP B 1 -5.560 -3.539 1.054 1.00 0.00 C +HETATM 246 X121 DPP B 1 -4.673 -4.058 1.381 1.00 0.00 H +HETATM 247 X122 DPP B 1 -6.417 -4.215 1.064 1.00 0.00 H +TER 248 DPP B 1 +HETATM 249 X000 DSP C 1 2.245 9.066 -5.580 1.00 0.00 C +HETATM 250 X001 DSP C 1 1.204 9.104 -5.713 1.00 0.00 H +HETATM 251 X002 DSP C 1 2.576 8.625 -6.473 1.00 0.00 H +HETATM 252 X003 DSP C 1 2.648 10.100 -5.644 1.00 0.00 H +HETATM 253 X004 DSP C 1 2.662 8.358 -4.288 1.00 0.00 C +HETATM 254 X005 DSP C 1 3.696 8.087 -4.183 1.00 0.00 H +HETATM 255 X006 DSP C 1 2.043 7.463 -4.137 1.00 0.00 H +HETATM 256 X007 DSP C 1 2.263 9.164 -2.998 1.00 0.00 C +HETATM 257 X008 DSP C 1 1.243 9.506 -3.272 1.00 0.00 H +HETATM 258 X009 DSP C 1 2.948 10.036 -2.846 1.00 0.00 H +HETATM 259 X010 DSP C 1 2.253 8.326 -1.715 1.00 0.00 C +HETATM 260 X011 DSP C 1 3.239 7.883 -1.363 1.00 0.00 H +HETATM 261 X012 DSP C 1 1.589 7.458 -1.861 1.00 0.00 H +HETATM 262 X013 DSP C 1 1.745 9.102 -0.533 1.00 0.00 C +HETATM 263 X014 DSP C 1 0.805 9.621 -0.789 1.00 0.00 H +HETATM 264 X015 DSP C 1 2.511 9.809 -0.268 1.00 0.00 H +HETATM 265 X016 DSP C 1 1.465 8.308 0.774 1.00 0.00 C +HETATM 266 X017 DSP C 1 1.152 9.011 1.571 1.00 0.00 H +HETATM 267 X018 DSP C 1 2.388 7.818 1.086 1.00 0.00 H +HETATM 268 X019 DSP C 1 0.347 7.254 0.581 1.00 0.00 C +HETATM 269 X020 DSP C 1 0.508 6.469 -0.163 1.00 0.00 H +HETATM 270 X021 DSP C 1 -0.541 7.822 0.288 1.00 0.00 H +HETATM 271 X022 DSP C 1 -0.017 6.511 1.855 1.00 0.00 C +HETATM 272 X023 DSP C 1 -0.200 7.195 2.696 1.00 0.00 H +HETATM 273 X024 DSP C 1 0.872 5.976 2.207 1.00 0.00 H +HETATM 274 X025 DSP C 1 -1.219 5.631 1.935 1.00 0.00 C +HETATM 275 X026 DSP C 1 -2.109 6.187 1.660 1.00 0.00 H +HETATM 276 X027 DSP C 1 -1.345 5.430 3.026 1.00 0.00 H +HETATM 277 X028 DSP C 1 -1.035 4.308 1.164 1.00 0.00 C +HETATM 278 X029 DSP C 1 -0.056 3.830 1.103 1.00 0.00 H +HETATM 279 X030 DSP C 1 -1.199 4.421 0.060 1.00 0.00 H +HETATM 280 X031 DSP C 1 -2.109 3.269 1.509 1.00 0.00 C +HETATM 281 X032 DSP C 1 -2.610 2.796 0.583 1.00 0.00 H +HETATM 282 X033 DSP C 1 -2.976 3.749 1.938 1.00 0.00 H +HETATM 283 X034 DSP C 1 -1.792 2.195 2.495 1.00 0.00 C +HETATM 284 X035 DSP C 1 -1.194 1.380 2.147 1.00 0.00 H +HETATM 285 X036 DSP C 1 -2.731 1.743 2.871 1.00 0.00 H +HETATM 286 X037 DSP C 1 -1.091 2.704 3.746 1.00 0.00 C +HETATM 287 X038 DSP C 1 -1.424 3.664 4.102 1.00 0.00 H +HETATM 288 X039 DSP C 1 -0.071 2.980 3.507 1.00 0.00 H +HETATM 289 X040 DSP C 1 -0.825 1.759 4.972 1.00 0.00 C +HETATM 290 X041 DSP C 1 -1.601 0.962 4.997 1.00 0.00 H +HETATM 291 X042 DSP C 1 0.127 1.237 4.891 1.00 0.00 H +HETATM 292 X043 DSP C 1 -0.929 2.571 6.291 1.00 0.00 C +HETATM 293 X044 DSP C 1 -0.293 3.478 6.133 1.00 0.00 H +HETATM 294 X045 DSP C 1 -1.980 2.902 6.421 1.00 0.00 H +HETATM 295 X046 DSP C 1 -0.398 1.792 7.498 1.00 0.00 C +HETATM 296 X047 DSP C 1 0.037 2.459 8.266 1.00 0.00 H +HETATM 297 X048 DSP C 1 0.477 1.173 7.203 1.00 0.00 H +HETATM 298 X049 DSP C 1 -1.509 0.938 8.213 1.00 0.00 C +HETATM 299 X050 DSP C 1 -2.096 1.531 8.931 1.00 0.00 H +HETATM 300 X051 DSP C 1 -2.259 0.476 7.608 1.00 0.00 H +HETATM 301 X052 DSP C 1 -0.798 -0.147 8.995 1.00 0.00 C +HETATM 302 X053 DSP C 1 -0.345 0.021 10.062 1.00 0.00 O +HETATM 303 X054 DSP C 1 -0.444 -1.277 8.323 1.00 0.00 O +HETATM 304 X055 DSP C 1 -0.943 -1.729 7.052 1.00 0.00 C +HETATM 305 X056 DSP C 1 -0.319 -2.594 6.765 1.00 0.00 H +HETATM 306 X057 DSP C 1 -0.933 -0.986 6.204 1.00 0.00 H +HETATM 307 X058 DSP C 1 -2.398 -2.346 7.040 1.00 0.00 C +HETATM 308 X059 DSP C 1 -3.128 -1.636 7.310 1.00 0.00 H +HETATM 309 X060 DSP C 1 -2.578 -3.710 7.847 1.00 0.00 C +HETATM 310 X061 DSP C 1 -2.374 -4.552 7.209 1.00 0.00 H +HETATM 311 X062 DSP C 1 -3.633 -3.755 8.110 1.00 0.00 H +HETATM 312 X063 DSP C 1 -1.740 -3.864 8.983 1.00 0.00 O +HETATM 313 X064 DSP C 1 -2.075 -3.140 10.368 1.00 0.00 P +HETATM 314 X065 DSP C 1 -0.771 -2.567 10.919 1.00 0.00 O +HETATM 315 X066 DSP C 1 -1.014 -1.623 11.041 1.00 0.00 H +HETATM 316 X067 DSP C 1 -2.804 -1.860 10.074 1.00 0.00 O +HETATM 317 X068 DSP C 1 -2.589 -4.072 11.362 1.00 0.00 O +HETATM 318 X069 DSP C 1 -2.760 -2.628 5.626 1.00 0.00 O +HETATM 319 X070 DSP C 1 -1.955 -3.356 4.849 1.00 0.00 C +HETATM 320 X071 DSP C 1 -1.049 -4.089 5.150 1.00 0.00 O +HETATM 321 X072 DSP C 1 -3.029 10.644 0.086 1.00 0.00 C +HETATM 322 X073 DSP C 1 -3.921 11.162 0.571 1.00 0.00 H +HETATM 323 X074 DSP C 1 -2.343 11.426 -0.232 1.00 0.00 H +HETATM 324 X075 DSP C 1 -2.461 10.153 0.960 1.00 0.00 H +HETATM 325 X076 DSP C 1 -3.367 9.750 -1.124 1.00 0.00 C +HETATM 326 X077 DSP C 1 -3.491 10.307 -1.978 1.00 0.00 H +HETATM 327 X078 DSP C 1 -4.282 9.136 -0.960 1.00 0.00 H +HETATM 328 X079 DSP C 1 -2.347 8.629 -1.491 1.00 0.00 C +HETATM 329 X080 DSP C 1 -2.294 7.892 -0.674 1.00 0.00 H +HETATM 330 X081 DSP C 1 -1.388 9.070 -1.532 1.00 0.00 H +HETATM 331 X082 DSP C 1 -2.585 7.833 -2.759 1.00 0.00 C +HETATM 332 X083 DSP C 1 -2.877 8.443 -3.573 1.00 0.00 H +HETATM 333 X084 DSP C 1 -3.287 7.097 -2.447 1.00 0.00 H +HETATM 334 X085 DSP C 1 -1.346 7.096 -3.173 1.00 0.00 C +HETATM 335 X086 DSP C 1 -0.490 7.762 -3.208 1.00 0.00 H +HETATM 336 X087 DSP C 1 -1.415 6.845 -4.249 1.00 0.00 H +HETATM 337 X088 DSP C 1 -1.029 5.806 -2.479 1.00 0.00 C +HETATM 338 X089 DSP C 1 -1.601 5.859 -1.532 1.00 0.00 H +HETATM 339 X090 DSP C 1 0.035 5.813 -2.152 1.00 0.00 H +HETATM 340 X091 DSP C 1 -1.261 4.547 -3.239 1.00 0.00 C +HETATM 341 X092 DSP C 1 -0.420 4.345 -3.922 1.00 0.00 H +HETATM 342 X093 DSP C 1 -2.135 4.671 -3.854 1.00 0.00 H +HETATM 343 X094 DSP C 1 -1.420 3.289 -2.395 1.00 0.00 C +HETATM 344 X095 DSP C 1 -2.228 3.467 -1.696 1.00 0.00 H +HETATM 345 X096 DSP C 1 -0.597 2.993 -1.712 1.00 0.00 H +HETATM 346 X097 DSP C 1 -1.606 2.051 -3.209 1.00 0.00 C +HETATM 347 X098 DSP C 1 -0.739 1.690 -3.701 1.00 0.00 H +HETATM 348 X099 DSP C 1 -2.377 2.258 -3.899 1.00 0.00 H +HETATM 349 X100 DSP C 1 -2.094 0.885 -2.413 1.00 0.00 C +HETATM 350 X101 DSP C 1 -1.920 -0.015 -3.008 1.00 0.00 H +HETATM 351 X102 DSP C 1 -3.173 0.949 -2.306 1.00 0.00 H +HETATM 352 X103 DSP C 1 -1.535 0.593 -0.980 1.00 0.00 C +HETATM 353 X104 DSP C 1 -1.027 1.405 -0.420 1.00 0.00 H +HETATM 354 X105 DSP C 1 -0.627 -0.039 -1.198 1.00 0.00 H +HETATM 355 X106 DSP C 1 -2.605 -0.094 -0.171 1.00 0.00 C +HETATM 356 X107 DSP C 1 -3.295 -0.614 -0.858 1.00 0.00 H +HETATM 357 X108 DSP C 1 -3.184 0.681 0.326 1.00 0.00 H +HETATM 358 X109 DSP C 1 -2.256 -1.194 0.860 1.00 0.00 C +HETATM 359 X110 DSP C 1 -3.199 -1.483 1.346 1.00 0.00 H +HETATM 360 X111 DSP C 1 -1.640 -0.876 1.680 1.00 0.00 H +HETATM 361 X112 DSP C 1 -1.660 -2.401 0.217 1.00 0.00 C +HETATM 362 X113 DSP C 1 -0.679 -2.070 -0.149 1.00 0.00 H +HETATM 363 X114 DSP C 1 -2.191 -2.665 -0.670 1.00 0.00 H +HETATM 364 X115 DSP C 1 -1.607 -3.679 1.011 1.00 0.00 C +HETATM 365 X116 DSP C 1 -0.904 -4.392 0.565 1.00 0.00 H +HETATM 366 X117 DSP C 1 -2.623 -4.013 1.001 1.00 0.00 H +HETATM 367 X118 DSP C 1 -1.090 -3.612 2.445 1.00 0.00 C +HETATM 368 X119 DSP C 1 -0.236 -3.060 2.574 1.00 0.00 H +HETATM 369 X120 DSP C 1 -0.789 -4.614 2.724 1.00 0.00 H +HETATM 370 X121 DSP C 1 -2.270 -3.119 3.419 1.00 0.00 C +HETATM 371 X122 DSP C 1 -2.410 -2.096 3.349 1.00 0.00 H +HETATM 372 X123 DSP C 1 -3.284 -3.521 3.245 1.00 0.00 H +TER 373 DSP C 1 +HETATM 374 X000 DSP D 1 2.069 1.875 -9.110 1.00 0.00 C +HETATM 375 X001 DSP D 1 2.188 0.777 -9.352 1.00 0.00 H +HETATM 376 X002 DSP D 1 2.002 2.446 -10.027 1.00 0.00 H +HETATM 377 X003 DSP D 1 1.129 2.054 -8.551 1.00 0.00 H +HETATM 378 X004 DSP D 1 3.166 2.382 -8.205 1.00 0.00 C +HETATM 379 X005 DSP D 1 4.009 2.449 -8.883 1.00 0.00 H +HETATM 380 X006 DSP D 1 3.457 1.702 -7.321 1.00 0.00 H +HETATM 381 X007 DSP D 1 2.872 3.865 -7.628 1.00 0.00 C +HETATM 382 X008 DSP D 1 2.090 3.811 -6.912 1.00 0.00 H +HETATM 383 X009 DSP D 1 2.518 4.597 -8.376 1.00 0.00 H +HETATM 384 X010 DSP D 1 4.156 4.438 -6.960 1.00 0.00 C +HETATM 385 X011 DSP D 1 4.872 4.846 -7.707 1.00 0.00 H +HETATM 386 X012 DSP D 1 4.612 3.685 -6.364 1.00 0.00 H +HETATM 387 X013 DSP D 1 3.789 5.653 -6.073 1.00 0.00 C +HETATM 388 X014 DSP D 1 2.969 6.277 -6.558 1.00 0.00 H +HETATM 389 X015 DSP D 1 4.657 6.338 -6.100 1.00 0.00 H +HETATM 390 X016 DSP D 1 3.526 5.173 -4.541 1.00 0.00 C +HETATM 391 X017 DSP D 1 3.724 6.008 -3.901 1.00 0.00 H +HETATM 392 X018 DSP D 1 4.306 4.472 -4.216 1.00 0.00 H +HETATM 393 X019 DSP D 1 2.198 4.725 -4.099 1.00 0.00 C +HETATM 394 X020 DSP D 1 1.511 4.813 -4.929 1.00 0.00 H +HETATM 395 X021 DSP D 1 1.795 5.372 -3.296 1.00 0.00 H +HETATM 396 X022 DSP D 1 2.181 3.282 -3.464 1.00 0.00 C +HETATM 397 X023 DSP D 1 1.176 3.052 -3.332 1.00 0.00 H +HETATM 398 X024 DSP D 1 2.772 3.262 -2.537 1.00 0.00 H +HETATM 399 X025 DSP D 1 2.723 2.118 -4.329 1.00 0.00 C +HETATM 400 X026 DSP D 1 3.655 1.823 -3.803 1.00 0.00 H +HETATM 401 X027 DSP D 1 2.997 2.448 -5.274 1.00 0.00 H +HETATM 402 X028 DSP D 1 1.828 0.930 -4.598 1.00 0.00 C +HETATM 403 X029 DSP D 1 2.220 0.249 -5.352 1.00 0.00 H +HETATM 404 X030 DSP D 1 0.856 1.269 -4.995 1.00 0.00 H +HETATM 405 X031 DSP D 1 1.590 0.030 -3.488 1.00 0.00 C +HETATM 406 X032 DSP D 1 1.327 0.577 -2.564 1.00 0.00 H +HETATM 407 X033 DSP D 1 2.540 -0.413 -3.220 1.00 0.00 H +HETATM 408 X034 DSP D 1 0.699 -1.077 -3.797 1.00 0.00 C +HETATM 409 X035 DSP D 1 0.991 -1.550 -4.732 1.00 0.00 H +HETATM 410 X036 DSP D 1 -0.353 -0.796 -3.967 1.00 0.00 H +HETATM 411 X037 DSP D 1 0.607 -2.084 -2.685 1.00 0.00 C +HETATM 412 X038 DSP D 1 -0.481 -2.346 -2.526 1.00 0.00 H +HETATM 413 X039 DSP D 1 0.955 -1.737 -1.705 1.00 0.00 H +HETATM 414 X040 DSP D 1 1.332 -3.376 -2.968 1.00 0.00 C +HETATM 415 X041 DSP D 1 0.685 -3.904 -3.638 1.00 0.00 H +HETATM 416 X042 DSP D 1 2.256 -3.297 -3.502 1.00 0.00 H +HETATM 417 X043 DSP D 1 1.486 -4.206 -1.662 1.00 0.00 C +HETATM 418 X044 DSP D 1 0.712 -4.067 -0.970 1.00 0.00 H +HETATM 419 X045 DSP D 1 2.352 -3.853 -1.104 1.00 0.00 H +HETATM 420 X046 DSP D 1 1.623 -5.687 -1.872 1.00 0.00 C +HETATM 421 X047 DSP D 1 0.707 -5.937 -2.372 1.00 0.00 H +HETATM 422 X048 DSP D 1 1.616 -6.148 -0.825 1.00 0.00 H +HETATM 423 X049 DSP D 1 2.865 -6.171 -2.585 1.00 0.00 C +HETATM 424 X050 DSP D 1 2.717 -6.478 -3.584 1.00 0.00 H +HETATM 425 X051 DSP D 1 3.640 -5.419 -2.435 1.00 0.00 H +HETATM 426 X052 DSP D 1 3.469 -7.257 -1.803 1.00 0.00 C +HETATM 427 X053 DSP D 1 3.849 -7.067 -0.650 1.00 0.00 O +HETATM 428 X054 DSP D 1 3.551 -8.502 -2.388 1.00 0.00 O +HETATM 429 X055 DSP D 1 2.883 -8.968 -3.598 1.00 0.00 C +HETATM 430 X056 DSP D 1 3.141 -10.010 -3.773 1.00 0.00 H +HETATM 431 X057 DSP D 1 3.288 -8.463 -4.448 1.00 0.00 H +HETATM 432 X058 DSP D 1 1.358 -8.882 -3.556 1.00 0.00 C +HETATM 433 X059 DSP D 1 1.072 -7.850 -3.729 1.00 0.00 H +HETATM 434 X060 DSP D 1 0.794 -9.401 -2.175 1.00 0.00 C +HETATM 435 X061 DSP D 1 -0.088 -10.102 -2.336 1.00 0.00 H +HETATM 436 X062 DSP D 1 1.560 -9.839 -1.579 1.00 0.00 H +HETATM 437 X063 DSP D 1 0.233 -8.291 -1.595 1.00 0.00 O +HETATM 438 X064 DSP D 1 -0.293 -8.191 -0.081 1.00 0.00 P +HETATM 439 X065 DSP D 1 1.071 -8.337 0.709 1.00 0.00 O +HETATM 440 X066 DSP D 1 1.092 -8.098 2.101 1.00 0.00 C +HETATM 441 X067 DSP D 1 1.946 -8.643 2.541 1.00 0.00 H +HETATM 442 X068 DSP D 1 0.172 -8.509 2.542 1.00 0.00 H +HETATM 443 X069 DSP D 1 1.328 -6.618 2.374 1.00 0.00 C +HETATM 444 X070 DSP D 1 0.304 -6.196 2.075 1.00 0.00 H +HETATM 445 X071 DSP D 1 2.132 -6.140 1.786 1.00 0.00 H +HETATM 446 X072 DSP D 1 1.611 -6.271 3.776 1.00 0.00 N +HETATM 447 X073 DSP D 1 2.828 -6.935 4.253 1.00 0.00 C +HETATM 448 X074 DSP D 1 3.578 -6.787 3.515 1.00 0.00 H +HETATM 449 X075 DSP D 1 2.624 -8.009 4.322 1.00 0.00 H +HETATM 450 X076 DSP D 1 3.191 -6.408 5.171 1.00 0.00 H +HETATM 451 X077 DSP D 1 1.822 -4.767 3.895 1.00 0.00 C +HETATM 452 X078 DSP D 1 2.497 -4.548 4.762 1.00 0.00 H +HETATM 453 X079 DSP D 1 0.900 -4.207 4.089 1.00 0.00 H +HETATM 454 X080 DSP D 1 2.366 -4.425 2.974 1.00 0.00 H +HETATM 455 X081 DSP D 1 0.439 -6.730 4.679 1.00 0.00 C +HETATM 456 X082 DSP D 1 0.639 -6.403 5.719 1.00 0.00 H +HETATM 457 X083 DSP D 1 0.358 -7.794 4.641 1.00 0.00 H +HETATM 458 X084 DSP D 1 -0.483 -6.306 4.294 1.00 0.00 H +HETATM 459 X085 DSP D 1 -1.026 -9.403 0.168 1.00 0.00 O +HETATM 460 X086 DSP D 1 -0.817 -6.808 0.140 1.00 0.00 O +HETATM 461 X087 DSP D 1 0.835 -9.643 -4.666 1.00 0.00 O +HETATM 462 X088 DSP D 1 -0.476 -9.595 -5.006 1.00 0.00 C +HETATM 463 X089 DSP D 1 -1.000 -10.521 -5.584 1.00 0.00 O +HETATM 464 X090 DSP D 1 -3.937 -6.393 -2.705 1.00 0.00 C +HETATM 465 X091 DSP D 1 -4.093 -7.406 -2.330 1.00 0.00 H +HETATM 466 X092 DSP D 1 -3.924 -6.490 -3.807 1.00 0.00 H +HETATM 467 X093 DSP D 1 -4.789 -5.740 -2.488 1.00 0.00 H +HETATM 468 X094 DSP D 1 -2.637 -5.720 -2.316 1.00 0.00 C +HETATM 469 X095 DSP D 1 -2.657 -5.671 -1.213 1.00 0.00 H +HETATM 470 X096 DSP D 1 -1.827 -6.350 -2.668 1.00 0.00 H +HETATM 471 X097 DSP D 1 -2.374 -4.336 -2.806 1.00 0.00 C +HETATM 472 X098 DSP D 1 -1.339 -4.157 -2.582 1.00 0.00 H +HETATM 473 X099 DSP D 1 -3.008 -3.832 -2.135 1.00 0.00 H +HETATM 474 X100 DSP D 1 -2.707 -4.029 -4.290 1.00 0.00 C +HETATM 475 X101 DSP D 1 -3.782 -4.060 -4.532 1.00 0.00 H +HETATM 476 X102 DSP D 1 -2.334 -4.886 -4.904 1.00 0.00 H +HETATM 477 X103 DSP D 1 -2.232 -2.679 -4.781 1.00 0.00 C +HETATM 478 X104 DSP D 1 -1.142 -2.667 -4.903 1.00 0.00 H +HETATM 479 X105 DSP D 1 -2.404 -1.956 -3.947 1.00 0.00 H +HETATM 480 X106 DSP D 1 -2.869 -2.184 -6.087 1.00 0.00 C +HETATM 481 X107 DSP D 1 -2.528 -2.891 -6.862 1.00 0.00 H +HETATM 482 X108 DSP D 1 -3.913 -2.426 -6.027 1.00 0.00 H +HETATM 483 X109 DSP D 1 -2.590 -0.699 -6.232 1.00 0.00 C +HETATM 484 X110 DSP D 1 -1.549 -0.292 -5.927 1.00 0.00 H +HETATM 485 X111 DSP D 1 -3.239 -0.225 -5.489 1.00 0.00 H +HETATM 486 X112 DSP D 1 -2.664 -0.198 -7.666 1.00 0.00 C +HETATM 487 X113 DSP D 1 -3.695 -0.177 -8.009 1.00 0.00 H +HETATM 488 X114 DSP D 1 -2.358 0.840 -7.635 1.00 0.00 H +HETATM 489 X115 DSP D 1 -1.696 -0.765 -8.701 1.00 0.00 C +HETATM 490 X116 DSP D 1 -1.771 -0.195 -9.583 1.00 0.00 H +HETATM 491 X117 DSP D 1 -2.054 -1.770 -9.069 1.00 0.00 H +HETATM 492 X118 DSP D 1 -0.259 -0.823 -8.199 1.00 0.00 C +HETATM 493 X119 DSP D 1 0.414 -0.721 -9.065 1.00 0.00 H +HETATM 494 X120 DSP D 1 -0.063 0.044 -7.608 1.00 0.00 H +HETATM 495 X121 DSP D 1 0.176 -2.026 -7.424 1.00 0.00 C +HETATM 496 X122 DSP D 1 -0.488 -2.260 -6.583 1.00 0.00 H +HETATM 497 X123 DSP D 1 1.102 -1.801 -6.873 1.00 0.00 H +HETATM 498 X124 DSP D 1 0.307 -3.291 -8.234 1.00 0.00 C +HETATM 499 X125 DSP D 1 1.104 -3.146 -8.968 1.00 0.00 H +HETATM 500 X126 DSP D 1 -0.581 -3.571 -8.754 1.00 0.00 H +HETATM 501 X127 DSP D 1 0.756 -4.517 -7.432 1.00 0.00 C +HETATM 502 X128 DSP D 1 1.184 -4.229 -6.463 1.00 0.00 H +HETATM 503 X129 DSP D 1 1.417 -4.960 -8.124 1.00 0.00 H +HETATM 504 X130 DSP D 1 -0.343 -5.533 -7.194 1.00 0.00 C +HETATM 505 X131 DSP D 1 -0.437 -6.161 -8.098 1.00 0.00 H +HETATM 506 X132 DSP D 1 -1.329 -5.036 -7.104 1.00 0.00 H +HETATM 507 X133 DSP D 1 -0.174 -6.408 -5.954 1.00 0.00 C +HETATM 508 X134 DSP D 1 0.052 -5.750 -5.046 1.00 0.00 H +HETATM 509 X135 DSP D 1 0.711 -7.072 -6.152 1.00 0.00 H +HETATM 510 X136 DSP D 1 -1.314 -7.325 -5.734 1.00 0.00 C +HETATM 511 X137 DSP D 1 -1.434 -7.798 -6.671 1.00 0.00 H +HETATM 512 X138 DSP D 1 -2.255 -6.739 -5.663 1.00 0.00 H +HETATM 513 X139 DSP D 1 -1.302 -8.376 -4.693 1.00 0.00 C +HETATM 514 X140 DSP D 1 -1.084 -7.946 -3.698 1.00 0.00 H +HETATM 515 X141 DSP D 1 -2.344 -8.654 -4.517 1.00 0.00 H +TER 516 DSP D 1 +HETATM 517 X000 DSP E 1 6.085 -6.259 -3.946 1.00 0.00 C +HETATM 518 X001 DSP E 1 6.039 -5.262 -3.564 1.00 0.00 H +HETATM 519 X002 DSP E 1 7.145 -6.487 -4.003 1.00 0.00 H +HETATM 520 X003 DSP E 1 5.596 -6.930 -3.168 1.00 0.00 H +HETATM 521 X004 DSP E 1 5.301 -6.249 -5.214 1.00 0.00 C +HETATM 522 X005 DSP E 1 4.259 -6.166 -4.976 1.00 0.00 H +HETATM 523 X006 DSP E 1 5.497 -7.207 -5.707 1.00 0.00 H +HETATM 524 X007 DSP E 1 5.666 -5.155 -6.230 1.00 0.00 C +HETATM 525 X008 DSP E 1 6.530 -5.352 -6.853 1.00 0.00 H +HETATM 526 X009 DSP E 1 5.926 -4.202 -5.668 1.00 0.00 H +HETATM 527 X010 DSP E 1 4.490 -4.779 -7.196 1.00 0.00 C +HETATM 528 X011 DSP E 1 3.609 -4.552 -6.594 1.00 0.00 H +HETATM 529 X012 DSP E 1 4.163 -5.725 -7.709 1.00 0.00 H +HETATM 530 X013 DSP E 1 4.800 -3.723 -8.253 1.00 0.00 C +HETATM 531 X014 DSP E 1 4.582 -4.203 -9.210 1.00 0.00 H +HETATM 532 X015 DSP E 1 5.893 -3.438 -8.205 1.00 0.00 H +HETATM 533 X016 DSP E 1 3.882 -2.487 -8.203 1.00 0.00 C +HETATM 534 X017 DSP E 1 2.935 -2.887 -7.752 1.00 0.00 H +HETATM 535 X018 DSP E 1 3.616 -2.131 -9.178 1.00 0.00 H +HETATM 536 X019 DSP E 1 4.363 -1.158 -7.463 1.00 0.00 C +HETATM 537 X020 DSP E 1 3.467 -0.459 -7.395 1.00 0.00 H +HETATM 538 X021 DSP E 1 5.088 -0.724 -8.101 1.00 0.00 H +HETATM 539 X022 DSP E 1 5.057 -1.427 -6.153 1.00 0.00 C +HETATM 540 X023 DSP E 1 5.340 -0.445 -5.823 1.00 0.00 H +HETATM 541 X024 DSP E 1 5.998 -1.919 -6.300 1.00 0.00 H +HETATM 542 X025 DSP E 1 4.176 -1.997 -5.023 1.00 0.00 C +HETATM 543 X026 DSP E 1 3.601 -2.760 -5.547 1.00 0.00 H +HETATM 544 X027 DSP E 1 3.510 -1.210 -4.724 1.00 0.00 H +HETATM 545 X028 DSP E 1 4.889 -2.614 -3.801 1.00 0.00 C +HETATM 546 X029 DSP E 1 5.907 -2.610 -4.020 1.00 0.00 H +HETATM 547 X030 DSP E 1 4.605 -3.678 -3.702 1.00 0.00 H +HETATM 548 X031 DSP E 1 4.708 -1.847 -2.465 1.00 0.00 C +HETATM 549 X032 DSP E 1 5.341 -2.371 -1.739 1.00 0.00 H +HETATM 550 X033 DSP E 1 3.686 -1.898 -2.163 1.00 0.00 H +HETATM 551 X034 DSP E 1 5.160 -0.411 -2.546 1.00 0.00 C +HETATM 552 X035 DSP E 1 6.239 -0.465 -2.554 1.00 0.00 H +HETATM 553 X036 DSP E 1 4.851 -0.005 -3.509 1.00 0.00 H +HETATM 554 X037 DSP E 1 4.756 0.356 -1.316 1.00 0.00 C +HETATM 555 X038 DSP E 1 3.780 -0.012 -0.988 1.00 0.00 H +HETATM 556 X039 DSP E 1 4.449 1.373 -1.639 1.00 0.00 H +HETATM 557 X040 DSP E 1 5.978 0.325 -0.413 1.00 0.00 C +HETATM 558 X041 DSP E 1 6.187 -0.706 -0.313 1.00 0.00 H +HETATM 559 X042 DSP E 1 6.791 0.882 -0.837 1.00 0.00 H +HETATM 560 X043 DSP E 1 5.609 0.895 0.989 1.00 0.00 C +HETATM 561 X044 DSP E 1 4.560 0.654 1.232 1.00 0.00 H +HETATM 562 X045 DSP E 1 5.566 2.022 1.019 1.00 0.00 H +HETATM 563 X046 DSP E 1 6.617 0.368 1.989 1.00 0.00 C +HETATM 564 X047 DSP E 1 6.611 0.811 2.996 1.00 0.00 H +HETATM 565 X048 DSP E 1 7.574 0.582 1.604 1.00 0.00 H +HETATM 566 X049 DSP E 1 6.631 -1.145 2.168 1.00 0.00 C +HETATM 567 X050 DSP E 1 6.256 -1.679 1.302 1.00 0.00 H +HETATM 568 X051 DSP E 1 7.628 -1.464 2.257 1.00 0.00 H +HETATM 569 X052 DSP E 1 5.977 -1.641 3.432 1.00 0.00 C +HETATM 570 X053 DSP E 1 5.030 -1.060 3.975 1.00 0.00 O +HETATM 571 X054 DSP E 1 6.355 -2.886 3.758 1.00 0.00 O +HETATM 572 X055 DSP E 1 5.982 -3.594 4.929 1.00 0.00 C +HETATM 573 X056 DSP E 1 6.680 -3.379 5.755 1.00 0.00 H +HETATM 574 X057 DSP E 1 5.032 -3.231 5.225 1.00 0.00 H +HETATM 575 X058 DSP E 1 5.904 -5.111 4.642 1.00 0.00 C +HETATM 576 X059 DSP E 1 4.993 -5.269 4.070 1.00 0.00 H +HETATM 577 X060 DSP E 1 5.898 -5.899 5.995 1.00 0.00 C +HETATM 578 X061 DSP E 1 6.427 -5.328 6.761 1.00 0.00 H +HETATM 579 X062 DSP E 1 6.317 -6.901 5.880 1.00 0.00 H +HETATM 580 X063 DSP E 1 4.601 -6.044 6.512 1.00 0.00 O +HETATM 581 X064 DSP E 1 4.001 -5.075 7.687 1.00 0.00 P +HETATM 582 X065 DSP E 1 2.376 -5.233 7.409 1.00 0.00 O +HETATM 583 X066 DSP E 1 1.450 -4.206 7.768 1.00 0.00 C +HETATM 584 X067 DSP E 1 1.739 -3.354 7.154 1.00 0.00 H +HETATM 585 X068 DSP E 1 0.451 -4.518 7.456 1.00 0.00 H +HETATM 586 X069 DSP E 1 1.443 -3.872 9.292 1.00 0.00 C +HETATM 587 X070 DSP E 1 1.254 -4.737 9.943 1.00 0.00 H +HETATM 588 X071 DSP E 1 0.643 -3.189 9.505 1.00 0.00 H +HETATM 589 X072 DSP E 1 2.752 -3.323 9.776 1.00 0.00 N +HETATM 590 X073 DSP E 1 3.459 -4.069 9.647 1.00 0.00 H +HETATM 591 X074 DSP E 1 3.147 -2.524 9.180 1.00 0.00 H +HETATM 592 X075 DSP E 1 2.818 -2.890 10.692 1.00 0.00 H +HETATM 593 X076 DSP E 1 4.290 -3.643 7.350 1.00 0.00 O +HETATM 594 X077 DSP E 1 4.264 -5.586 9.030 1.00 0.00 O +HETATM 595 X078 DSP E 1 7.055 -5.481 3.809 1.00 0.00 O +HETATM 596 X079 DSP E 1 7.056 -6.692 3.312 1.00 0.00 C +HETATM 597 X080 DSP E 1 6.161 -7.511 3.461 1.00 0.00 O +HETATM 598 X081 DSP E 1 0.900 6.283 6.391 1.00 0.00 C +HETATM 599 X082 DSP E 1 0.078 6.881 6.545 1.00 0.00 H +HETATM 600 X083 DSP E 1 1.855 6.858 6.644 1.00 0.00 H +HETATM 601 X084 DSP E 1 0.902 5.420 7.108 1.00 0.00 H +HETATM 602 X085 DSP E 1 1.110 5.810 4.912 1.00 0.00 C +HETATM 603 X086 DSP E 1 1.373 6.610 4.196 1.00 0.00 H +HETATM 604 X087 DSP E 1 0.175 5.452 4.514 1.00 0.00 H +HETATM 605 X088 DSP E 1 2.054 4.644 4.792 1.00 0.00 C +HETATM 606 X089 DSP E 1 1.747 3.803 5.437 1.00 0.00 H +HETATM 607 X090 DSP E 1 2.920 5.001 5.260 1.00 0.00 H +HETATM 608 X091 DSP E 1 2.280 4.029 3.437 1.00 0.00 C +HETATM 609 X092 DSP E 1 2.969 4.697 2.843 1.00 0.00 H +HETATM 610 X093 DSP E 1 1.316 4.219 2.913 1.00 0.00 H +HETATM 611 X094 DSP E 1 2.626 2.523 3.404 1.00 0.00 C +HETATM 612 X095 DSP E 1 2.097 2.138 4.259 1.00 0.00 H +HETATM 613 X096 DSP E 1 3.694 2.343 3.571 1.00 0.00 H +HETATM 614 X097 DSP E 1 2.095 1.848 2.160 1.00 0.00 C +HETATM 615 X098 DSP E 1 2.712 2.090 1.284 1.00 0.00 H +HETATM 616 X099 DSP E 1 0.999 2.115 2.093 1.00 0.00 H +HETATM 617 X100 DSP E 1 2.117 0.317 2.382 1.00 0.00 C +HETATM 618 X101 DSP E 1 1.510 0.076 3.270 1.00 0.00 H +HETATM 619 X102 DSP E 1 3.112 -0.002 2.705 1.00 0.00 H +HETATM 620 X103 DSP E 1 1.673 -0.512 1.215 1.00 0.00 C +HETATM 621 X104 DSP E 1 2.079 -0.241 0.253 1.00 0.00 H +HETATM 622 X105 DSP E 1 0.576 -0.368 1.120 1.00 0.00 H +HETATM 623 X106 DSP E 1 1.987 -2.042 1.451 1.00 0.00 C +HETATM 624 X107 DSP E 1 1.320 -2.720 0.858 1.00 0.00 H +HETATM 625 X108 DSP E 1 1.937 -2.339 2.508 1.00 0.00 H +HETATM 626 X109 DSP E 1 3.355 -2.329 0.992 1.00 0.00 C +HETATM 627 X110 DSP E 1 3.979 -1.534 1.282 1.00 0.00 H +HETATM 628 X111 DSP E 1 3.423 -2.194 -0.092 1.00 0.00 H +HETATM 629 X112 DSP E 1 3.877 -3.671 1.330 1.00 0.00 C +HETATM 630 X113 DSP E 1 3.175 -4.456 1.248 1.00 0.00 H +HETATM 631 X114 DSP E 1 4.176 -3.714 2.412 1.00 0.00 H +HETATM 632 X115 DSP E 1 5.027 -4.088 0.347 1.00 0.00 C +HETATM 633 X116 DSP E 1 5.539 -3.163 0.020 1.00 0.00 H +HETATM 634 X117 DSP E 1 4.509 -4.658 -0.474 1.00 0.00 H +HETATM 635 X118 DSP E 1 6.069 -5.033 0.871 1.00 0.00 C +HETATM 636 X119 DSP E 1 5.513 -5.776 1.518 1.00 0.00 H +HETATM 637 X120 DSP E 1 6.730 -4.474 1.507 1.00 0.00 H +HETATM 638 X121 DSP E 1 6.674 -5.752 -0.289 1.00 0.00 C +HETATM 639 X122 DSP E 1 6.843 -5.102 -1.115 1.00 0.00 H +HETATM 640 X123 DSP E 1 6.029 -6.639 -0.557 1.00 0.00 H +HETATM 641 X124 DSP E 1 8.056 -6.239 0.042 1.00 0.00 C +HETATM 642 X125 DSP E 1 8.682 -5.393 0.378 1.00 0.00 H +HETATM 643 X126 DSP E 1 8.473 -6.581 -0.905 1.00 0.00 H +HETATM 644 X127 DSP E 1 8.142 -7.345 1.088 1.00 0.00 C +HETATM 645 X128 DSP E 1 9.068 -7.845 0.788 1.00 0.00 H +HETATM 646 X129 DSP E 1 7.288 -8.081 1.039 1.00 0.00 H +HETATM 647 X130 DSP E 1 8.378 -6.933 2.578 1.00 0.00 C +HETATM 648 X131 DSP E 1 8.893 -7.691 3.232 1.00 0.00 H +HETATM 649 X132 DSP E 1 9.021 -6.094 2.700 1.00 0.00 H +TER 650 DSP E 1 +HETATM 651 X000 DSP F 1 8.542 5.208 -6.832 1.00 0.00 C +HETATM 652 X001 DSP F 1 7.986 6.078 -6.911 1.00 0.00 H +HETATM 653 X002 DSP F 1 7.831 4.383 -6.943 1.00 0.00 H +HETATM 654 X003 DSP F 1 9.043 5.182 -7.863 1.00 0.00 H +HETATM 655 X004 DSP F 1 9.462 5.121 -5.657 1.00 0.00 C +HETATM 656 X005 DSP F 1 8.821 4.876 -4.826 1.00 0.00 H +HETATM 657 X006 DSP F 1 9.827 6.137 -5.460 1.00 0.00 H +HETATM 658 X007 DSP F 1 10.560 3.954 -5.733 1.00 0.00 C +HETATM 659 X008 DSP F 1 11.312 4.390 -6.450 1.00 0.00 H +HETATM 660 X009 DSP F 1 10.128 3.025 -6.136 1.00 0.00 H +HETATM 661 X010 DSP F 1 11.344 3.773 -4.374 1.00 0.00 C +HETATM 662 X011 DSP F 1 11.264 4.732 -3.855 1.00 0.00 H +HETATM 663 X012 DSP F 1 12.385 3.596 -4.473 1.00 0.00 H +HETATM 664 X013 DSP F 1 10.855 2.590 -3.438 1.00 0.00 C +HETATM 665 X014 DSP F 1 11.481 1.735 -3.591 1.00 0.00 H +HETATM 666 X015 DSP F 1 9.888 2.275 -3.769 1.00 0.00 H +HETATM 667 X016 DSP F 1 10.862 2.848 -1.948 1.00 0.00 C +HETATM 668 X017 DSP F 1 10.342 3.729 -1.678 1.00 0.00 H +HETATM 669 X018 DSP F 1 11.832 2.953 -1.497 1.00 0.00 H +HETATM 670 X019 DSP F 1 10.224 1.672 -1.155 1.00 0.00 C +HETATM 671 X020 DSP F 1 10.832 0.786 -1.290 1.00 0.00 H +HETATM 672 X021 DSP F 1 9.276 1.411 -1.714 1.00 0.00 H +HETATM 673 X022 DSP F 1 9.972 1.894 0.349 1.00 0.00 C +HETATM 674 X023 DSP F 1 10.952 2.061 0.772 1.00 0.00 H +HETATM 675 X024 DSP F 1 9.608 0.916 0.792 1.00 0.00 H +HETATM 676 X025 DSP F 1 9.103 3.115 0.723 1.00 0.00 C +HETATM 677 X026 DSP F 1 8.084 2.847 0.328 1.00 0.00 H +HETATM 678 X027 DSP F 1 9.322 4.056 0.185 1.00 0.00 H +HETATM 679 X028 DSP F 1 8.858 3.379 2.154 1.00 0.00 C +HETATM 680 X029 DSP F 1 9.744 3.726 2.629 1.00 0.00 H +HETATM 681 X030 DSP F 1 8.636 2.489 2.721 1.00 0.00 H +HETATM 682 X031 DSP F 1 7.697 4.378 2.303 1.00 0.00 C +HETATM 683 X032 DSP F 1 6.878 3.963 1.745 1.00 0.00 H +HETATM 684 X033 DSP F 1 7.885 5.412 2.002 1.00 0.00 H +HETATM 685 X034 DSP F 1 7.220 4.405 3.733 1.00 0.00 C +HETATM 686 X035 DSP F 1 7.996 4.654 4.458 1.00 0.00 H +HETATM 687 X036 DSP F 1 6.998 3.369 3.980 1.00 0.00 H +HETATM 688 X037 DSP F 1 5.922 5.212 4.045 1.00 0.00 C +HETATM 689 X038 DSP F 1 5.155 4.775 3.435 1.00 0.00 H +HETATM 690 X039 DSP F 1 5.977 6.308 3.760 1.00 0.00 H +HETATM 691 X040 DSP F 1 5.562 5.046 5.627 1.00 0.00 C +HETATM 692 X041 DSP F 1 6.439 5.400 6.233 1.00 0.00 H +HETATM 693 X042 DSP F 1 4.735 5.718 5.875 1.00 0.00 H +HETATM 694 X043 DSP F 1 5.167 3.687 6.129 1.00 0.00 C +HETATM 695 X044 DSP F 1 5.724 2.840 5.742 1.00 0.00 H +HETATM 696 X045 DSP F 1 4.157 3.407 5.817 1.00 0.00 H +HETATM 697 X046 DSP F 1 5.270 3.475 7.697 1.00 0.00 C +HETATM 698 X047 DSP F 1 4.860 2.493 7.840 1.00 0.00 H +HETATM 699 X048 DSP F 1 4.548 4.265 8.056 1.00 0.00 H 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0.00 H +HETATM 736 X085 DSP F 1 2.848 5.276 0.608 1.00 0.00 H +HETATM 737 X086 DSP F 1 3.769 3.728 0.688 1.00 0.00 H +HETATM 738 X087 DSP F 1 4.080 4.947 -1.158 1.00 0.00 C +HETATM 739 X088 DSP F 1 3.526 5.282 -1.955 1.00 0.00 H +HETATM 740 X089 DSP F 1 4.462 5.924 -0.704 1.00 0.00 H +HETATM 741 X090 DSP F 1 5.231 3.978 -1.544 1.00 0.00 C +HETATM 742 X091 DSP F 1 4.687 3.319 -2.227 1.00 0.00 H +HETATM 743 X092 DSP F 1 5.615 3.363 -0.766 1.00 0.00 H +HETATM 744 X093 DSP F 1 6.343 4.495 -2.422 1.00 0.00 C +HETATM 745 X094 DSP F 1 6.932 5.241 -1.821 1.00 0.00 H +HETATM 746 X095 DSP F 1 5.913 5.162 -3.197 1.00 0.00 H +HETATM 747 X096 DSP F 1 7.253 3.364 -2.902 1.00 0.00 C +HETATM 748 X097 DSP F 1 7.312 2.595 -2.113 1.00 0.00 H +HETATM 749 X098 DSP F 1 8.283 3.615 -3.076 1.00 0.00 H +HETATM 750 X099 DSP F 1 6.651 2.800 -4.146 1.00 0.00 C +HETATM 751 X100 DSP F 1 6.452 3.597 -4.850 1.00 0.00 H +HETATM 752 X101 DSP F 1 5.664 2.362 -3.920 1.00 0.00 H +HETATM 753 X102 DSP F 1 7.474 1.824 -4.961 1.00 0.00 C +HETATM 754 X103 DSP F 1 8.329 2.286 -5.465 1.00 0.00 H +HETATM 755 X104 DSP F 1 6.904 1.585 -5.867 1.00 0.00 H +HETATM 756 X105 DSP F 1 7.809 0.501 -4.276 1.00 0.00 C +HETATM 757 X106 DSP F 1 6.964 -0.148 -4.384 1.00 0.00 H +HETATM 758 X107 DSP F 1 8.024 0.748 -3.247 1.00 0.00 H +HETATM 759 X108 DSP F 1 9.012 -0.354 -4.778 1.00 0.00 C +HETATM 760 X109 DSP F 1 9.924 0.252 -4.590 1.00 0.00 H +HETATM 761 X110 DSP F 1 8.872 -0.449 -5.834 1.00 0.00 H +HETATM 762 X111 DSP F 1 8.957 -1.729 -4.055 1.00 0.00 C +HETATM 763 X112 DSP F 1 9.757 -2.326 -4.418 1.00 0.00 H +HETATM 764 X113 DSP F 1 8.034 -2.242 -4.303 1.00 0.00 H +HETATM 765 X114 DSP F 1 9.249 -1.727 -2.528 1.00 0.00 C +HETATM 766 X115 DSP F 1 9.028 -0.732 -2.135 1.00 0.00 H +HETATM 767 X116 DSP F 1 10.317 -1.701 -2.402 1.00 0.00 H +HETATM 768 X117 DSP F 1 8.608 -2.792 -1.627 1.00 0.00 C +HETATM 769 X118 DSP F 1 8.976 -3.779 -1.903 1.00 0.00 H +HETATM 770 X119 DSP F 1 7.541 -2.856 -1.888 1.00 0.00 H +HETATM 771 X120 DSP F 1 8.770 -2.530 -0.179 1.00 0.00 C +HETATM 772 X121 DSP F 1 8.008 -3.106 0.336 1.00 0.00 H +HETATM 773 X122 DSP F 1 8.502 -1.485 0.157 1.00 0.00 H +HETATM 774 X123 DSP F 1 10.243 -2.833 0.345 1.00 0.00 C +HETATM 775 X124 DSP F 1 11.024 -2.580 -0.366 1.00 0.00 H +HETATM 776 X125 DSP F 1 10.379 -3.887 0.436 1.00 0.00 H +HETATM 777 X126 DSP F 1 10.456 -2.247 1.751 1.00 0.00 C +HETATM 778 X127 DSP F 1 10.066 -1.220 1.765 1.00 0.00 H +HETATM 779 X128 DSP F 1 11.512 -2.144 1.982 1.00 0.00 H +HETATM 780 X129 DSP F 1 9.830 -3.224 2.830 1.00 0.00 C +HETATM 781 X130 DSP F 1 10.234 -4.229 2.732 1.00 0.00 H +HETATM 782 X131 DSP F 1 8.717 -3.292 2.705 1.00 0.00 H +HETATM 783 X132 DSP F 1 10.026 -2.757 4.232 1.00 0.00 C +HETATM 784 X133 DSP F 1 9.792 -3.470 4.964 1.00 0.00 H +HETATM 785 X134 DSP F 1 11.080 -2.445 4.352 1.00 0.00 H +TER 786 DSP F 1 +ENDMDL +MODEL 3 +HETATM 1 X000 DPP A 1 -7.391 -6.769 -1.125 1.00 0.00 C +HETATM 2 X001 DPP A 1 -7.913 -5.848 -0.926 1.00 0.00 H +HETATM 3 X002 DPP A 1 -8.054 -7.667 -1.209 1.00 0.00 H +HETATM 4 X003 DPP A 1 -6.917 -6.566 -2.088 1.00 0.00 H +HETATM 5 X004 DPP A 1 -6.315 -6.915 -0.003 1.00 0.00 C +HETATM 6 X005 DPP A 1 -6.722 -6.931 1.028 1.00 0.00 H +HETATM 7 X006 DPP A 1 -5.773 -5.964 0.089 1.00 0.00 H +HETATM 8 X007 DPP A 1 -5.466 -8.211 -0.258 1.00 0.00 C +HETATM 9 X008 DPP A 1 -5.249 -8.384 -1.347 1.00 0.00 H +HETATM 10 X009 DPP A 1 -6.006 -9.116 0.124 1.00 0.00 H +HETATM 11 X010 DPP A 1 -4.061 -8.124 0.364 1.00 0.00 C +HETATM 12 X011 DPP A 1 -3.524 -7.235 0.081 1.00 0.00 H +HETATM 13 X012 DPP A 1 -3.575 -8.961 0.040 1.00 0.00 H +HETATM 14 X013 DPP A 1 -4.176 -7.999 1.887 1.00 0.00 C +HETATM 15 X014 DPP A 1 -4.970 -8.655 2.287 1.00 0.00 H +HETATM 16 X015 DPP A 1 -4.532 -6.975 2.113 1.00 0.00 H +HETATM 17 X016 DPP A 1 -2.783 -8.232 2.597 1.00 0.00 C +HETATM 18 X017 DPP A 1 -2.066 -7.590 2.100 1.00 0.00 H +HETATM 19 X018 DPP A 1 -2.359 -9.246 2.456 1.00 0.00 H +HETATM 20 X019 DPP A 1 -2.880 -8.095 4.142 1.00 0.00 C +HETATM 21 X020 DPP A 1 -1.928 -8.252 4.575 1.00 0.00 H +HETATM 22 X021 DPP A 1 -3.512 -8.992 4.477 1.00 0.00 H +HETATM 23 X022 DPP A 1 -3.386 -6.734 4.708 1.00 0.00 C +HETATM 24 X023 DPP A 1 -3.137 -5.873 4.119 1.00 0.00 H +HETATM 25 X024 DPP A 1 -2.888 -6.467 5.632 1.00 0.00 H +HETATM 26 X025 DPP A 1 -4.824 -6.748 5.080 1.00 0.00 C +HETATM 27 X026 DPP A 1 -5.107 -7.629 5.647 1.00 0.00 H +HETATM 28 X027 DPP A 1 -5.483 -6.797 4.161 1.00 0.00 H +HETATM 29 X028 DPP A 1 -5.143 -5.398 5.687 1.00 0.00 C +HETATM 30 X029 DPP A 1 -4.954 -4.646 4.974 1.00 0.00 H +HETATM 31 X030 DPP A 1 -4.393 -5.327 6.503 1.00 0.00 H +HETATM 32 X031 DPP A 1 -6.581 -5.237 6.199 1.00 0.00 C +HETATM 33 X032 DPP A 1 -6.618 -4.233 6.695 1.00 0.00 H +HETATM 34 X033 DPP A 1 -6.740 -5.892 7.041 1.00 0.00 H +HETATM 35 X034 DPP A 1 -7.747 -5.367 5.235 1.00 0.00 C +HETATM 36 X035 DPP A 1 -8.645 -4.907 5.657 1.00 0.00 H +HETATM 37 X036 DPP A 1 -7.876 -6.462 4.931 1.00 0.00 H +HETATM 38 X037 DPP A 1 -7.435 -4.696 3.889 1.00 0.00 C +HETATM 39 X038 DPP A 1 -6.990 -3.802 4.175 1.00 0.00 H +HETATM 40 X039 DPP A 1 -6.674 -5.345 3.318 1.00 0.00 H +HETATM 41 X040 DPP A 1 -8.688 -4.330 3.049 1.00 0.00 C +HETATM 42 X041 DPP A 1 -8.403 -3.733 2.129 1.00 0.00 H +HETATM 43 X042 DPP A 1 -9.141 -5.271 2.687 1.00 0.00 H +HETATM 44 X043 DPP A 1 -9.742 -3.504 3.887 1.00 0.00 C +HETATM 45 X044 DPP A 1 -9.268 -2.863 4.676 1.00 0.00 H +HETATM 46 X045 DPP A 1 -10.412 -4.240 4.376 1.00 0.00 H +HETATM 47 X046 DPP A 1 -10.556 -2.665 2.981 1.00 0.00 C +HETATM 48 X047 DPP A 1 -11.782 -2.692 2.764 1.00 0.00 O +HETATM 49 X048 DPP A 1 -9.717 -1.749 2.442 1.00 0.00 O +HETATM 50 X049 DPP A 1 -10.309 -0.606 1.733 1.00 0.00 C +HETATM 51 X050 DPP A 1 -11.244 -0.311 2.250 1.00 0.00 H +HETATM 52 X051 DPP A 1 -9.511 0.190 1.793 1.00 0.00 H +HETATM 53 X052 DPP A 1 -10.654 -0.965 0.259 1.00 0.00 C +HETATM 54 X053 DPP A 1 -11.502 -1.586 0.412 1.00 0.00 H +HETATM 55 X054 DPP A 1 -9.437 -1.788 -0.200 1.00 0.00 C +HETATM 56 X055 DPP A 1 -8.589 -1.216 0.130 1.00 0.00 H +HETATM 57 X056 DPP A 1 -9.308 -2.797 0.313 1.00 0.00 H +HETATM 58 X057 DPP A 1 -9.341 -1.988 -1.577 1.00 0.00 O +HETATM 59 X058 DPP A 1 -10.170 -3.123 -2.334 1.00 0.00 P +HETATM 60 X059 DPP A 1 -11.363 -2.277 -3.003 1.00 0.00 O +HETATM 61 X060 DPP A 1 -11.055 -1.145 -3.799 1.00 0.00 C +HETATM 62 X061 DPP A 1 -12.024 -0.635 -3.993 1.00 0.00 H +HETATM 63 X062 DPP A 1 -10.503 -0.460 -3.168 1.00 0.00 H +HETATM 64 X063 DPP A 1 -10.299 -1.263 -5.084 1.00 0.00 C +HETATM 65 X064 DPP A 1 -10.738 -0.461 -5.680 1.00 0.00 H +HETATM 66 X065 DPP A 1 -10.530 -2.624 -5.637 1.00 0.00 O +HETATM 67 X066 DPP A 1 -10.173 -3.226 -4.953 1.00 0.00 H +HETATM 68 X067 DPP A 1 -8.828 -0.999 -4.920 1.00 0.00 C +HETATM 69 X068 DPP A 1 -8.689 -0.033 -4.506 1.00 0.00 H +HETATM 70 X069 DPP A 1 -8.422 -1.776 -4.241 1.00 0.00 H +HETATM 71 X070 DPP A 1 -10.843 -4.009 -1.358 1.00 0.00 O +HETATM 72 X071 DPP A 1 -9.391 -3.654 -3.426 1.00 0.00 O +HETATM 73 X072 DPP A 1 -10.784 0.072 -0.653 1.00 0.00 O +HETATM 74 X073 DPP A 1 -10.786 1.366 -0.381 1.00 0.00 C +HETATM 75 X074 DPP A 1 -10.977 1.830 0.721 1.00 0.00 O +HETATM 76 X075 DPP A 1 -8.139 -1.204 -6.167 1.00 0.00 O +HETATM 77 X076 DPP A 1 -8.369 -2.132 -6.363 1.00 0.00 H +HETATM 78 X077 DPP A 1 -0.814 3.334 -6.378 1.00 0.00 C +HETATM 79 X078 DPP A 1 -0.031 3.411 -5.611 1.00 0.00 H +HETATM 80 X079 DPP A 1 -0.507 2.715 -7.238 1.00 0.00 H +HETATM 81 X080 DPP A 1 -1.737 2.993 -5.897 1.00 0.00 H +HETATM 82 X081 DPP A 1 -1.016 4.766 -6.965 1.00 0.00 C +HETATM 83 X082 DPP A 1 0.003 5.134 -7.299 1.00 0.00 H +HETATM 84 X083 DPP A 1 -1.250 5.448 -6.083 1.00 0.00 H +HETATM 85 X084 DPP A 1 -2.111 4.842 -8.049 1.00 0.00 C +HETATM 86 X085 DPP A 1 -3.031 4.424 -7.614 1.00 0.00 H +HETATM 87 X086 DPP A 1 -1.890 4.207 -8.931 1.00 0.00 H +HETATM 88 X087 DPP A 1 -2.515 6.214 -8.508 1.00 0.00 C +HETATM 89 X088 DPP A 1 -3.433 6.194 -9.163 1.00 0.00 H +HETATM 90 X089 DPP A 1 -1.697 6.560 -9.135 1.00 0.00 H +HETATM 91 X090 DPP A 1 -2.802 7.236 -7.333 1.00 0.00 C +HETATM 92 X091 DPP A 1 -3.265 8.103 -7.734 1.00 0.00 H +HETATM 93 X092 DPP A 1 -1.820 7.450 -6.872 1.00 0.00 H +HETATM 94 X093 DPP A 1 -3.756 7.032 -6.174 1.00 0.00 C +HETATM 95 X094 DPP A 1 -3.500 7.753 -5.409 1.00 0.00 H +HETATM 96 X095 DPP A 1 -3.475 6.025 -5.682 1.00 0.00 H +HETATM 97 X096 DPP A 1 -5.179 6.915 -6.508 1.00 0.00 C +HETATM 98 X097 DPP A 1 -5.342 5.915 -6.955 1.00 0.00 H +HETATM 99 X098 DPP A 1 -5.422 7.573 -7.332 1.00 0.00 H +HETATM 100 X099 DPP A 1 -6.011 7.160 -5.302 1.00 0.00 C +HETATM 101 X100 DPP A 1 -5.720 6.541 -4.496 1.00 0.00 H +HETATM 102 X101 DPP A 1 -5.890 8.167 -4.943 1.00 0.00 H +HETATM 103 X102 DPP A 1 -7.546 7.014 -5.692 1.00 0.00 C +HETATM 104 X103 DPP A 1 -8.039 7.901 -5.369 1.00 0.00 H +HETATM 105 X104 DPP A 1 -7.659 7.096 -6.783 1.00 0.00 H +HETATM 106 X105 DPP A 1 -7.964 5.654 -5.211 1.00 0.00 C +HETATM 107 X106 DPP A 1 -8.984 5.607 -5.655 1.00 0.00 H +HETATM 108 X107 DPP A 1 -7.480 4.809 -5.682 1.00 0.00 H +HETATM 109 X108 DPP A 1 -8.190 5.540 -3.723 1.00 0.00 C +HETATM 110 X109 DPP A 1 -8.754 6.398 -3.309 1.00 0.00 H +HETATM 111 X110 DPP A 1 -7.278 5.482 -3.301 1.00 0.00 H +HETATM 112 X111 DPP A 1 -8.986 4.307 -3.319 1.00 0.00 C +HETATM 113 X112 DPP A 1 -9.901 4.260 -3.846 1.00 0.00 H +HETATM 114 X113 DPP A 1 -8.523 3.360 -3.647 1.00 0.00 H +HETATM 115 X114 DPP A 1 -9.233 4.351 -1.877 1.00 0.00 C +HETATM 116 X115 DPP A 1 -8.396 3.990 -1.285 1.00 0.00 H +HETATM 117 X116 DPP A 1 -9.226 5.325 -1.414 1.00 0.00 H +HETATM 118 X117 DPP A 1 -10.572 3.653 -1.457 1.00 0.00 C +HETATM 119 X118 DPP A 1 -10.680 3.942 -0.395 1.00 0.00 H +HETATM 120 X119 DPP A 1 -11.365 4.142 -1.893 1.00 0.00 H +HETATM 121 X120 DPP A 1 -10.637 2.178 -1.671 1.00 0.00 C +HETATM 122 X121 DPP A 1 -9.813 1.769 -2.187 1.00 0.00 H +HETATM 123 X122 DPP A 1 -11.415 1.948 -2.360 1.00 0.00 H +TER 124 DPP A 1 +HETATM 125 X000 DPP B 1 -5.988 2.284 -6.446 1.00 0.00 C +HETATM 126 X001 DPP B 1 -5.827 1.510 -7.159 1.00 0.00 H +HETATM 127 X002 DPP B 1 -6.266 3.147 -7.033 1.00 0.00 H +HETATM 128 X003 DPP B 1 -6.805 1.993 -5.775 1.00 0.00 H +HETATM 129 X004 DPP B 1 -4.649 2.532 -5.741 1.00 0.00 C +HETATM 130 X005 DPP B 1 -3.926 2.606 -6.526 1.00 0.00 H +HETATM 131 X006 DPP B 1 -4.330 1.678 -5.145 1.00 0.00 H +HETATM 132 X007 DPP B 1 -4.705 3.805 -4.873 1.00 0.00 C +HETATM 133 X008 DPP B 1 -5.194 4.643 -5.398 1.00 0.00 H +HETATM 134 X009 DPP B 1 -3.637 4.041 -4.771 1.00 0.00 H +HETATM 135 X010 DPP B 1 -5.217 3.573 -3.449 1.00 0.00 C +HETATM 136 X011 DPP B 1 -4.939 2.526 -3.068 1.00 0.00 H +HETATM 137 X012 DPP B 1 -6.321 3.637 -3.561 1.00 0.00 H +HETATM 138 X013 DPP B 1 -4.706 4.549 -2.403 1.00 0.00 C +HETATM 139 X014 DPP B 1 -5.092 5.568 -2.610 1.00 0.00 H +HETATM 140 X015 DPP B 1 -3.612 4.632 -2.345 1.00 0.00 H +HETATM 141 X016 DPP B 1 -5.065 4.087 -1.014 1.00 0.00 C +HETATM 142 X017 DPP B 1 -4.633 3.083 -0.833 1.00 0.00 H +HETATM 143 X018 DPP B 1 -6.151 3.807 -0.962 1.00 0.00 H +HETATM 144 X019 DPP B 1 -4.624 4.965 0.099 1.00 0.00 C +HETATM 145 X020 DPP B 1 -3.572 5.133 0.063 1.00 0.00 H +HETATM 146 X021 DPP B 1 -4.745 4.369 0.974 1.00 0.00 H +HETATM 147 X022 DPP B 1 -5.498 6.254 0.185 1.00 0.00 C +HETATM 148 X023 DPP B 1 -6.491 5.871 0.305 1.00 0.00 H +HETATM 149 X024 DPP B 1 -5.419 6.760 -0.785 1.00 0.00 H +HETATM 150 X025 DPP B 1 -5.251 7.197 1.344 1.00 0.00 C +HETATM 151 X026 DPP B 1 -6.049 7.991 1.395 1.00 0.00 H +HETATM 152 X027 DPP B 1 -4.307 7.734 1.099 1.00 0.00 H +HETATM 153 X028 DPP B 1 -5.115 6.514 2.729 1.00 0.00 C +HETATM 154 X029 DPP B 1 -4.269 5.869 2.678 1.00 0.00 H +HETATM 155 X030 DPP B 1 -6.012 5.885 2.924 1.00 0.00 H +HETATM 156 X031 DPP B 1 -5.015 7.444 3.899 1.00 0.00 C +HETATM 157 X032 DPP B 1 -5.997 7.652 4.335 1.00 0.00 H +HETATM 158 X033 DPP B 1 -4.483 8.295 3.532 1.00 0.00 H +HETATM 159 X034 DPP B 1 -4.126 6.713 4.991 1.00 0.00 C +HETATM 160 X035 DPP B 1 -3.132 6.416 4.541 1.00 0.00 H +HETATM 161 X036 DPP B 1 -3.998 7.435 5.769 1.00 0.00 H +HETATM 162 X037 DPP B 1 -4.788 5.509 5.654 1.00 0.00 C +HETATM 163 X038 DPP B 1 -4.584 5.390 6.686 1.00 0.00 H +HETATM 164 X039 DPP B 1 -5.855 5.697 5.617 1.00 0.00 H +HETATM 165 X040 DPP B 1 -4.553 4.148 5.011 1.00 0.00 C +HETATM 166 X041 DPP B 1 -5.062 4.185 4.095 1.00 0.00 H +HETATM 167 X042 DPP B 1 -3.547 4.017 4.574 1.00 0.00 H +HETATM 168 X043 DPP B 1 -5.065 2.941 5.841 1.00 0.00 C +HETATM 169 X044 DPP B 1 -4.573 3.066 6.836 1.00 0.00 H +HETATM 170 X045 DPP B 1 -6.115 2.956 5.948 1.00 0.00 H +HETATM 171 X046 DPP B 1 -4.546 1.683 5.287 1.00 0.00 C +HETATM 172 X047 DPP B 1 -3.840 0.910 5.887 1.00 0.00 O +HETATM 173 X048 DPP B 1 -4.993 1.456 4.066 1.00 0.00 O +HETATM 174 X049 DPP B 1 -4.604 0.209 3.419 1.00 0.00 C +HETATM 175 X050 DPP B 1 -3.580 -0.061 3.584 1.00 0.00 H +HETATM 176 X051 DPP B 1 -4.783 0.345 2.340 1.00 0.00 H +HETATM 177 X052 DPP B 1 -5.455 -0.952 3.997 1.00 0.00 C +HETATM 178 X053 DPP B 1 -5.064 -1.178 4.962 1.00 0.00 H +HETATM 179 X054 DPP B 1 -6.999 -0.578 4.239 1.00 0.00 C +HETATM 180 X055 DPP B 1 -7.053 0.478 4.208 1.00 0.00 H +HETATM 181 X056 DPP B 1 -7.571 -0.929 3.431 1.00 0.00 H +HETATM 182 X057 DPP B 1 -7.626 -1.105 5.431 1.00 0.00 O +HETATM 183 X058 DPP B 1 -7.018 -0.915 6.890 1.00 0.00 P +HETATM 184 X059 DPP B 1 -6.821 0.682 7.047 1.00 0.00 O +HETATM 185 X060 DPP B 1 -6.501 1.295 8.233 1.00 0.00 C +HETATM 186 X061 DPP B 1 -7.241 0.999 9.057 1.00 0.00 H +HETATM 187 X062 DPP B 1 -6.587 2.375 8.167 1.00 0.00 H +HETATM 188 X063 DPP B 1 -5.099 0.887 8.797 1.00 0.00 C +HETATM 189 X064 DPP B 1 -4.370 1.050 8.000 1.00 0.00 H +HETATM 190 X065 DPP B 1 -5.095 -0.568 9.384 1.00 0.00 N +HETATM 191 X066 DPP B 1 -5.817 -0.494 10.091 1.00 0.00 H +HETATM 192 X067 DPP B 1 -5.281 -1.249 8.641 1.00 0.00 H +HETATM 193 X068 DPP B 1 -4.203 -0.875 9.854 1.00 0.00 H +HETATM 194 X069 DPP B 1 -4.921 1.973 9.812 1.00 0.00 C +HETATM 195 X070 DPP B 1 -8.032 -1.220 7.908 1.00 0.00 O +HETATM 196 X071 DPP B 1 -5.694 -1.606 6.980 1.00 0.00 O +HETATM 197 X072 DPP B 1 -5.274 -2.101 3.157 1.00 0.00 O +HETATM 198 X073 DPP B 1 -5.834 -2.159 1.928 1.00 0.00 C +HETATM 199 X074 DPP B 1 -6.285 -1.205 1.316 1.00 0.00 O +HETATM 200 X075 DPP B 1 -4.255 2.902 9.420 1.00 0.00 O +HETATM 201 X076 DPP B 1 -5.655 2.037 10.758 1.00 0.00 O +HETATM 202 X077 DPP B 1 -8.817 3.845 5.711 1.00 0.00 C +HETATM 203 X078 DPP B 1 -7.920 4.336 5.522 1.00 0.00 H +HETATM 204 X079 DPP B 1 -8.837 3.641 6.788 1.00 0.00 H +HETATM 205 X080 DPP B 1 -9.557 4.562 5.606 1.00 0.00 H +HETATM 206 X081 DPP B 1 -8.846 2.494 5.017 1.00 0.00 C +HETATM 207 X082 DPP B 1 -9.752 1.965 5.187 1.00 0.00 H +HETATM 208 X083 DPP B 1 -8.033 1.827 5.349 1.00 0.00 H +HETATM 209 X084 DPP B 1 -8.828 2.453 3.555 1.00 0.00 C +HETATM 210 X085 DPP B 1 -9.789 2.874 3.251 1.00 0.00 H +HETATM 211 X086 DPP B 1 -8.679 1.397 3.308 1.00 0.00 H +HETATM 212 X087 DPP B 1 -7.731 3.246 2.843 1.00 0.00 C +HETATM 213 X088 DPP B 1 -6.667 3.079 3.288 1.00 0.00 H +HETATM 214 X089 DPP B 1 -8.024 4.332 3.079 1.00 0.00 H +HETATM 215 X090 DPP B 1 -7.703 3.069 1.369 1.00 0.00 C +HETATM 216 X091 DPP B 1 -7.220 3.979 0.924 1.00 0.00 H +HETATM 217 X092 DPP B 1 -8.735 3.033 1.054 1.00 0.00 H +HETATM 218 X093 DPP B 1 -6.926 1.828 0.915 1.00 0.00 C +HETATM 219 X094 DPP B 1 -5.832 1.988 1.016 1.00 0.00 H +HETATM 220 X095 DPP B 1 -7.146 1.056 1.584 1.00 0.00 H +HETATM 221 X096 DPP B 1 -7.243 1.380 -0.477 1.00 0.00 C +HETATM 222 X097 DPP B 1 -7.663 2.127 -1.177 1.00 0.00 H +HETATM 223 X098 DPP B 1 -8.075 0.710 -0.350 1.00 0.00 H +HETATM 224 X099 DPP B 1 -6.187 0.610 -1.202 1.00 0.00 C +HETATM 225 X100 DPP B 1 -6.011 -0.317 -0.628 1.00 0.00 H +HETATM 226 X101 DPP B 1 -5.317 1.183 -1.345 1.00 0.00 H +HETATM 227 X102 DPP B 1 -6.699 0.170 -2.515 1.00 0.00 C +HETATM 228 X103 DPP B 1 -6.915 1.052 -3.029 1.00 0.00 H +HETATM 229 X104 DPP B 1 -7.679 -0.276 -2.423 1.00 0.00 H +HETATM 230 X105 DPP B 1 -5.771 -0.474 -3.436 1.00 0.00 C +HETATM 231 X106 DPP B 1 -6.303 -0.598 -4.415 1.00 0.00 H +HETATM 232 X107 DPP B 1 -5.060 0.255 -3.721 1.00 0.00 H +HETATM 233 X108 DPP B 1 -5.198 -1.825 -3.052 1.00 0.00 C +HETATM 234 X109 DPP B 1 -4.472 -1.697 -2.237 1.00 0.00 H +HETATM 235 X110 DPP B 1 -4.604 -2.090 -3.908 1.00 0.00 H +HETATM 236 X111 DPP B 1 -6.189 -2.951 -2.667 1.00 0.00 C +HETATM 237 X112 DPP B 1 -7.112 -2.776 -3.086 1.00 0.00 H +HETATM 238 X113 DPP B 1 -5.834 -3.976 -2.922 1.00 0.00 H +HETATM 239 X114 DPP B 1 -6.436 -3.048 -1.127 1.00 0.00 C +HETATM 240 X115 DPP B 1 -7.227 -3.688 -0.884 1.00 0.00 H +HETATM 241 X116 DPP B 1 -6.830 -2.080 -0.874 1.00 0.00 H +HETATM 242 X117 DPP B 1 -5.237 -3.399 -0.219 1.00 0.00 C +HETATM 243 X118 DPP B 1 -4.441 -2.602 -0.271 1.00 0.00 H +HETATM 244 X119 DPP B 1 -4.679 -4.245 -0.560 1.00 0.00 H +HETATM 245 X120 DPP B 1 -5.599 -3.515 1.277 1.00 0.00 C +HETATM 246 X121 DPP B 1 -4.833 -3.991 1.761 1.00 0.00 H +HETATM 247 X122 DPP B 1 -6.456 -4.160 1.317 1.00 0.00 H +TER 248 DPP B 1 +HETATM 249 X000 DSP C 1 2.255 9.361 -5.339 1.00 0.00 C +HETATM 250 X001 DSP C 1 1.339 9.916 -5.332 1.00 0.00 H +HETATM 251 X002 DSP C 1 2.157 8.813 -6.266 1.00 0.00 H +HETATM 252 X003 DSP C 1 3.151 10.070 -5.364 1.00 0.00 H +HETATM 253 X004 DSP C 1 2.374 8.429 -4.162 1.00 0.00 C +HETATM 254 X005 DSP C 1 3.438 8.112 -4.085 1.00 0.00 H +HETATM 255 X006 DSP C 1 1.798 7.520 -4.296 1.00 0.00 H +HETATM 256 X007 DSP C 1 1.965 9.199 -2.887 1.00 0.00 C +HETATM 257 X008 DSP C 1 0.899 9.565 -2.999 1.00 0.00 H +HETATM 258 X009 DSP C 1 2.581 10.069 -2.779 1.00 0.00 H +HETATM 259 X010 DSP C 1 2.014 8.309 -1.636 1.00 0.00 C +HETATM 260 X011 DSP C 1 3.091 8.015 -1.499 1.00 0.00 H +HETATM 261 X012 DSP C 1 1.486 7.352 -1.851 1.00 0.00 H +HETATM 262 X013 DSP C 1 1.531 9.037 -0.413 1.00 0.00 C +HETATM 263 X014 DSP C 1 0.553 9.559 -0.563 1.00 0.00 H +HETATM 264 X015 DSP C 1 2.193 9.799 -0.082 1.00 0.00 H +HETATM 265 X016 DSP C 1 1.428 8.001 0.762 1.00 0.00 C +HETATM 266 X017 DSP C 1 1.248 8.648 1.611 1.00 0.00 H +HETATM 267 X018 DSP C 1 2.274 7.402 1.067 1.00 0.00 H +HETATM 268 X019 DSP C 1 0.273 7.073 0.686 1.00 0.00 C +HETATM 269 X020 DSP C 1 0.604 6.244 0.054 1.00 0.00 H +HETATM 270 X021 DSP C 1 -0.524 7.510 0.090 1.00 0.00 H +HETATM 271 X022 DSP C 1 -0.243 6.645 2.129 1.00 0.00 C +HETATM 272 X023 DSP C 1 -0.177 7.528 2.807 1.00 0.00 H +HETATM 273 X024 DSP C 1 0.508 5.983 2.540 1.00 0.00 H +HETATM 274 X025 DSP C 1 -1.533 5.764 2.015 1.00 0.00 C +HETATM 275 X026 DSP C 1 -2.373 6.341 1.640 1.00 0.00 H +HETATM 276 X027 DSP C 1 -1.846 5.556 3.068 1.00 0.00 H +HETATM 277 X028 DSP C 1 -1.359 4.445 1.353 1.00 0.00 C +HETATM 278 X029 DSP C 1 -0.293 4.132 1.538 1.00 0.00 H +HETATM 279 X030 DSP C 1 -1.384 4.560 0.222 1.00 0.00 H +HETATM 280 X031 DSP C 1 -2.313 3.327 1.745 1.00 0.00 C +HETATM 281 X032 DSP C 1 -2.562 2.794 0.819 1.00 0.00 H +HETATM 282 X033 DSP C 1 -3.262 3.643 2.084 1.00 0.00 H +HETATM 283 X034 DSP C 1 -1.670 2.267 2.591 1.00 0.00 C +HETATM 284 X035 DSP C 1 -0.940 1.767 1.989 1.00 0.00 H +HETATM 285 X036 DSP C 1 -2.390 1.509 2.845 1.00 0.00 H +HETATM 286 X037 DSP C 1 -1.028 2.830 3.816 1.00 0.00 C +HETATM 287 X038 DSP C 1 -1.623 3.676 4.211 1.00 0.00 H +HETATM 288 X039 DSP C 1 -0.124 3.217 3.377 1.00 0.00 H +HETATM 289 X040 DSP C 1 -0.704 1.834 4.986 1.00 0.00 C +HETATM 290 X041 DSP C 1 -1.206 0.823 4.865 1.00 0.00 H +HETATM 291 X042 DSP C 1 0.367 1.721 4.893 1.00 0.00 H +HETATM 292 X043 DSP C 1 -1.060 2.513 6.357 1.00 0.00 C +HETATM 293 X044 DSP C 1 -0.491 3.493 6.231 1.00 0.00 H +HETATM 294 X045 DSP C 1 -2.154 2.733 6.422 1.00 0.00 H +HETATM 295 X046 DSP C 1 -0.531 1.751 7.564 1.00 0.00 C +HETATM 296 X047 DSP C 1 -0.088 2.493 8.265 1.00 0.00 H +HETATM 297 X048 DSP C 1 0.369 1.145 7.296 1.00 0.00 H +HETATM 298 X049 DSP C 1 -1.625 0.974 8.275 1.00 0.00 C +HETATM 299 X050 DSP C 1 -2.163 1.574 9.006 1.00 0.00 H +HETATM 300 X051 DSP C 1 -2.365 0.520 7.618 1.00 0.00 H +HETATM 301 X052 DSP C 1 -0.915 -0.119 9.116 1.00 0.00 C +HETATM 302 X053 DSP C 1 -0.669 0.095 10.255 1.00 0.00 O +HETATM 303 X054 DSP C 1 -0.392 -1.200 8.441 1.00 0.00 O +HETATM 304 X055 DSP C 1 -0.801 -1.543 7.122 1.00 0.00 C +HETATM 305 X056 DSP C 1 -0.112 -2.206 6.672 1.00 0.00 H +HETATM 306 X057 DSP C 1 -1.040 -0.756 6.407 1.00 0.00 H +HETATM 307 X058 DSP C 1 -2.242 -2.189 7.014 1.00 0.00 C +HETATM 308 X059 DSP C 1 -2.983 -1.556 7.486 1.00 0.00 H +HETATM 309 X060 DSP C 1 -2.455 -3.557 7.649 1.00 0.00 C +HETATM 310 X061 DSP C 1 -2.160 -4.355 7.048 1.00 0.00 H +HETATM 311 X062 DSP C 1 -3.510 -3.557 7.869 1.00 0.00 H +HETATM 312 X063 DSP C 1 -1.706 -3.662 8.832 1.00 0.00 O +HETATM 313 X064 DSP C 1 -2.223 -3.191 10.259 1.00 0.00 P +HETATM 314 X065 DSP C 1 -0.998 -2.645 11.055 1.00 0.00 O +HETATM 315 X066 DSP C 1 -1.199 -1.684 10.888 1.00 0.00 H +HETATM 316 X067 DSP C 1 -2.874 -1.850 10.130 1.00 0.00 O +HETATM 317 X068 DSP C 1 -2.929 -4.274 10.955 1.00 0.00 O +HETATM 318 X069 DSP C 1 -2.673 -2.311 5.606 1.00 0.00 O +HETATM 319 X070 DSP C 1 -1.920 -3.115 4.828 1.00 0.00 C +HETATM 320 X071 DSP C 1 -0.902 -3.768 5.175 1.00 0.00 O +HETATM 321 X072 DSP C 1 -3.090 10.819 -0.428 1.00 0.00 C +HETATM 322 X073 DSP C 1 -3.401 11.839 -0.642 1.00 0.00 H +HETATM 323 X074 DSP C 1 -2.107 10.710 -0.133 1.00 0.00 H +HETATM 324 X075 DSP C 1 -3.644 10.438 0.389 1.00 0.00 H +HETATM 325 X076 DSP C 1 -3.345 9.889 -1.574 1.00 0.00 C +HETATM 326 X077 DSP C 1 -3.140 10.416 -2.418 1.00 0.00 H +HETATM 327 X078 DSP C 1 -4.366 9.394 -1.539 1.00 0.00 H +HETATM 328 X079 DSP C 1 -2.497 8.687 -1.586 1.00 0.00 C +HETATM 329 X080 DSP C 1 -2.768 7.939 -0.771 1.00 0.00 H +HETATM 330 X081 DSP C 1 -1.481 8.951 -1.300 1.00 0.00 H +HETATM 331 X082 DSP C 1 -2.444 8.007 -2.993 1.00 0.00 C +HETATM 332 X083 DSP C 1 -2.405 8.783 -3.791 1.00 0.00 H +HETATM 333 X084 DSP C 1 -3.353 7.432 -3.183 1.00 0.00 H +HETATM 334 X085 DSP C 1 -1.270 7.065 -3.246 1.00 0.00 C +HETATM 335 X086 DSP C 1 -0.290 7.452 -3.263 1.00 0.00 H +HETATM 336 X087 DSP C 1 -1.343 6.686 -4.292 1.00 0.00 H +HETATM 337 X088 DSP C 1 -1.080 5.857 -2.290 1.00 0.00 C +HETATM 338 X089 DSP C 1 -1.868 5.869 -1.559 1.00 0.00 H +HETATM 339 X090 DSP C 1 -0.171 5.960 -1.678 1.00 0.00 H +HETATM 340 X091 DSP C 1 -1.065 4.575 -3.116 1.00 0.00 C +HETATM 341 X092 DSP C 1 -0.307 4.633 -3.843 1.00 0.00 H +HETATM 342 X093 DSP C 1 -1.887 4.676 -3.780 1.00 0.00 H +HETATM 343 X094 DSP C 1 -1.003 3.341 -2.333 1.00 0.00 C +HETATM 344 X095 DSP C 1 -1.409 3.543 -1.409 1.00 0.00 H +HETATM 345 X096 DSP C 1 -0.003 3.050 -2.009 1.00 0.00 H +HETATM 346 X097 DSP C 1 -1.631 2.183 -3.013 1.00 0.00 C +HETATM 347 X098 DSP C 1 -0.829 1.612 -3.492 1.00 0.00 H +HETATM 348 X099 DSP C 1 -2.291 2.521 -3.803 1.00 0.00 H +HETATM 349 X100 DSP C 1 -2.564 1.302 -2.235 1.00 0.00 C +HETATM 350 X101 DSP C 1 -2.974 0.458 -2.856 1.00 0.00 H +HETATM 351 X102 DSP C 1 -3.455 1.847 -1.879 1.00 0.00 H +HETATM 352 X103 DSP C 1 -1.903 0.708 -1.107 1.00 0.00 C +HETATM 353 X104 DSP C 1 -1.252 1.373 -0.533 1.00 0.00 H +HETATM 354 X105 DSP C 1 -1.164 -0.012 -1.498 1.00 0.00 H +HETATM 355 X106 DSP C 1 -2.929 0.040 -0.258 1.00 0.00 C +HETATM 356 X107 DSP C 1 -3.584 -0.477 -0.942 1.00 0.00 H +HETATM 357 X108 DSP C 1 -3.424 0.876 0.218 1.00 0.00 H +HETATM 358 X109 DSP C 1 -2.379 -0.922 0.872 1.00 0.00 C +HETATM 359 X110 DSP C 1 -3.253 -1.164 1.523 1.00 0.00 H +HETATM 360 X111 DSP C 1 -1.684 -0.463 1.561 1.00 0.00 H +HETATM 361 X112 DSP C 1 -1.716 -2.175 0.238 1.00 0.00 C +HETATM 362 X113 DSP C 1 -0.680 -1.930 -0.090 1.00 0.00 H +HETATM 363 X114 DSP C 1 -2.169 -2.219 -0.720 1.00 0.00 H +HETATM 364 X115 DSP C 1 -1.741 -3.568 1.056 1.00 0.00 C +HETATM 365 X116 DSP C 1 -0.947 -4.205 0.631 1.00 0.00 H +HETATM 366 X117 DSP C 1 -2.724 -4.031 0.890 1.00 0.00 H +HETATM 367 X118 DSP C 1 -1.356 -3.568 2.512 1.00 0.00 C +HETATM 368 X119 DSP C 1 -0.561 -2.889 2.623 1.00 0.00 H +HETATM 369 X120 DSP C 1 -0.951 -4.551 2.777 1.00 0.00 H +HETATM 370 X121 DSP C 1 -2.450 -3.168 3.419 1.00 0.00 C +HETATM 371 X122 DSP C 1 -2.764 -2.229 3.211 1.00 0.00 H +HETATM 372 X123 DSP C 1 -3.321 -3.829 3.466 1.00 0.00 H +TER 373 DSP C 1 +HETATM 374 X000 DSP D 1 1.804 1.937 -9.305 1.00 0.00 C +HETATM 375 X001 DSP D 1 2.180 1.040 -9.842 1.00 0.00 H +HETATM 376 X002 DSP D 1 1.413 2.584 -10.052 1.00 0.00 H +HETATM 377 X003 DSP D 1 0.967 1.690 -8.661 1.00 0.00 H +HETATM 378 X004 DSP D 1 3.006 2.418 -8.467 1.00 0.00 C +HETATM 379 X005 DSP D 1 3.891 2.398 -9.056 1.00 0.00 H +HETATM 380 X006 DSP D 1 3.200 1.762 -7.624 1.00 0.00 H +HETATM 381 X007 DSP D 1 2.812 3.900 -7.980 1.00 0.00 C +HETATM 382 X008 DSP D 1 2.031 3.790 -7.222 1.00 0.00 H +HETATM 383 X009 DSP D 1 2.348 4.550 -8.715 1.00 0.00 H +HETATM 384 X010 DSP D 1 4.115 4.401 -7.307 1.00 0.00 C +HETATM 385 X011 DSP D 1 4.773 4.738 -8.145 1.00 0.00 H +HETATM 386 X012 DSP D 1 4.645 3.646 -6.754 1.00 0.00 H +HETATM 387 X013 DSP D 1 3.935 5.496 -6.283 1.00 0.00 C +HETATM 388 X014 DSP D 1 3.269 6.234 -6.602 1.00 0.00 H +HETATM 389 X015 DSP D 1 4.843 6.011 -6.308 1.00 0.00 H +HETATM 390 X016 DSP D 1 3.804 5.057 -4.798 1.00 0.00 C +HETATM 391 X017 DSP D 1 4.114 5.929 -4.238 1.00 0.00 H +HETATM 392 X018 DSP D 1 4.552 4.296 -4.479 1.00 0.00 H +HETATM 393 X019 DSP D 1 2.339 4.640 -4.385 1.00 0.00 C +HETATM 394 X020 DSP D 1 1.660 4.791 -5.265 1.00 0.00 H +HETATM 395 X021 DSP D 1 2.122 5.298 -3.543 1.00 0.00 H +HETATM 396 X022 DSP D 1 2.158 3.267 -3.757 1.00 0.00 C +HETATM 397 X023 DSP D 1 1.203 3.042 -3.945 1.00 0.00 H +HETATM 398 X024 DSP D 1 2.348 3.285 -2.672 1.00 0.00 H +HETATM 399 X025 DSP D 1 2.938 2.178 -4.502 1.00 0.00 C +HETATM 400 X026 DSP D 1 3.748 1.853 -3.804 1.00 0.00 H +HETATM 401 X027 DSP D 1 3.417 2.394 -5.407 1.00 0.00 H +HETATM 402 X028 DSP D 1 2.070 0.928 -4.775 1.00 0.00 C +HETATM 403 X029 DSP D 1 2.620 0.275 -5.432 1.00 0.00 H +HETATM 404 X030 DSP D 1 1.102 1.158 -5.269 1.00 0.00 H +HETATM 405 X031 DSP D 1 1.690 0.166 -3.532 1.00 0.00 C +HETATM 406 X032 DSP D 1 1.147 0.742 -2.723 1.00 0.00 H +HETATM 407 X033 DSP D 1 2.642 -0.233 -3.021 1.00 0.00 H +HETATM 408 X034 DSP D 1 0.705 -0.945 -3.712 1.00 0.00 C +HETATM 409 X035 DSP D 1 0.962 -1.548 -4.587 1.00 0.00 H +HETATM 410 X036 DSP D 1 -0.222 -0.458 -3.983 1.00 0.00 H +HETATM 411 X037 DSP D 1 0.670 -1.951 -2.592 1.00 0.00 C +HETATM 412 X038 DSP D 1 -0.364 -1.828 -2.169 1.00 0.00 H +HETATM 413 X039 DSP D 1 1.255 -1.535 -1.747 1.00 0.00 H +HETATM 414 X040 DSP D 1 1.051 -3.426 -2.905 1.00 0.00 C +HETATM 415 X041 DSP D 1 0.492 -3.822 -3.765 1.00 0.00 H +HETATM 416 X042 DSP D 1 1.999 -3.429 -3.418 1.00 0.00 H +HETATM 417 X043 DSP D 1 0.981 -4.279 -1.637 1.00 0.00 C +HETATM 418 X044 DSP D 1 0.010 -4.292 -1.240 1.00 0.00 H +HETATM 419 X045 DSP D 1 1.662 -3.755 -0.957 1.00 0.00 H +HETATM 420 X046 DSP D 1 1.387 -5.693 -1.828 1.00 0.00 C +HETATM 421 X047 DSP D 1 0.631 -6.223 -2.420 1.00 0.00 H +HETATM 422 X048 DSP D 1 1.265 -6.083 -0.819 1.00 0.00 H +HETATM 423 X049 DSP D 1 2.729 -5.987 -2.410 1.00 0.00 C +HETATM 424 X050 DSP D 1 2.765 -6.020 -3.451 1.00 0.00 H +HETATM 425 X051 DSP D 1 3.317 -5.171 -1.994 1.00 0.00 H +HETATM 426 X052 DSP D 1 3.379 -7.184 -1.830 1.00 0.00 C +HETATM 427 X053 DSP D 1 4.051 -7.170 -0.790 1.00 0.00 O +HETATM 428 X054 DSP D 1 3.447 -8.407 -2.511 1.00 0.00 O +HETATM 429 X055 DSP D 1 2.890 -8.735 -3.804 1.00 0.00 C +HETATM 430 X056 DSP D 1 3.242 -9.737 -4.066 1.00 0.00 H +HETATM 431 X057 DSP D 1 3.269 -7.986 -4.561 1.00 0.00 H +HETATM 432 X058 DSP D 1 1.316 -8.749 -3.687 1.00 0.00 C +HETATM 433 X059 DSP D 1 0.999 -7.717 -3.732 1.00 0.00 H +HETATM 434 X060 DSP D 1 0.825 -9.377 -2.358 1.00 0.00 C +HETATM 435 X061 DSP D 1 0.034 -10.166 -2.627 1.00 0.00 H +HETATM 436 X062 DSP D 1 1.587 -9.861 -1.766 1.00 0.00 H +HETATM 437 X063 DSP D 1 0.267 -8.309 -1.650 1.00 0.00 O +HETATM 438 X064 DSP D 1 -0.213 -8.445 -0.129 1.00 0.00 P +HETATM 439 X065 DSP D 1 1.171 -8.333 0.641 1.00 0.00 O +HETATM 440 X066 DSP D 1 1.192 -8.262 2.026 1.00 0.00 C +HETATM 441 X067 DSP D 1 2.188 -8.671 2.361 1.00 0.00 H +HETATM 442 X068 DSP D 1 0.395 -8.882 2.474 1.00 0.00 H +HETATM 443 X069 DSP D 1 1.166 -6.752 2.320 1.00 0.00 C +HETATM 444 X070 DSP D 1 0.181 -6.351 2.057 1.00 0.00 H +HETATM 445 X071 DSP D 1 1.876 -6.294 1.695 1.00 0.00 H +HETATM 446 X072 DSP D 1 1.648 -6.359 3.748 1.00 0.00 N +HETATM 447 X073 DSP D 1 2.932 -6.981 4.132 1.00 0.00 C +HETATM 448 X074 DSP D 1 3.606 -6.608 3.328 1.00 0.00 H +HETATM 449 X075 DSP D 1 2.884 -8.071 4.234 1.00 0.00 H +HETATM 450 X076 DSP D 1 3.142 -6.593 5.145 1.00 0.00 H +HETATM 451 X077 DSP D 1 1.750 -4.938 3.956 1.00 0.00 C +HETATM 452 X078 DSP D 1 1.932 -4.811 5.020 1.00 0.00 H +HETATM 453 X079 DSP D 1 0.894 -4.485 3.603 1.00 0.00 H +HETATM 454 X080 DSP D 1 2.538 -4.514 3.396 1.00 0.00 H +HETATM 455 X081 DSP D 1 0.719 -6.851 4.774 1.00 0.00 C +HETATM 456 X082 DSP D 1 1.140 -6.773 5.769 1.00 0.00 H +HETATM 457 X083 DSP D 1 0.375 -7.852 4.582 1.00 0.00 H +HETATM 458 X084 DSP D 1 -0.082 -6.124 4.724 1.00 0.00 H +HETATM 459 X085 DSP D 1 -0.776 -9.812 0.106 1.00 0.00 O +HETATM 460 X086 DSP D 1 -1.032 -7.205 0.123 1.00 0.00 O +HETATM 461 X087 DSP D 1 0.825 -9.579 -4.743 1.00 0.00 O +HETATM 462 X088 DSP D 1 -0.493 -9.637 -5.143 1.00 0.00 C +HETATM 463 X089 DSP D 1 -0.904 -10.673 -5.690 1.00 0.00 O +HETATM 464 X090 DSP D 1 -3.868 -6.574 -3.094 1.00 0.00 C +HETATM 465 X091 DSP D 1 -3.681 -7.652 -3.146 1.00 0.00 H +HETATM 466 X092 DSP D 1 -3.914 -6.234 -4.105 1.00 0.00 H +HETATM 467 X093 DSP D 1 -4.855 -6.314 -2.763 1.00 0.00 H +HETATM 468 X094 DSP D 1 -2.755 -5.811 -2.397 1.00 0.00 C +HETATM 469 X095 DSP D 1 -2.853 -5.959 -1.291 1.00 0.00 H +HETATM 470 X096 DSP D 1 -1.781 -6.252 -2.687 1.00 0.00 H +HETATM 471 X097 DSP D 1 -2.637 -4.326 -2.718 1.00 0.00 C +HETATM 472 X098 DSP D 1 -1.650 -4.001 -2.412 1.00 0.00 H +HETATM 473 X099 DSP D 1 -3.396 -3.815 -2.133 1.00 0.00 H +HETATM 474 X100 DSP D 1 -2.763 -4.032 -4.230 1.00 0.00 C +HETATM 475 X101 DSP D 1 -3.795 -4.090 -4.555 1.00 0.00 H +HETATM 476 X102 DSP D 1 -2.104 -4.690 -4.837 1.00 0.00 H +HETATM 477 X103 DSP D 1 -2.142 -2.623 -4.567 1.00 0.00 C +HETATM 478 X104 DSP D 1 -1.042 -2.644 -4.660 1.00 0.00 H +HETATM 479 X105 DSP D 1 -2.351 -1.880 -3.771 1.00 0.00 H +HETATM 480 X106 DSP D 1 -2.686 -2.148 -5.924 1.00 0.00 C +HETATM 481 X107 DSP D 1 -2.246 -2.782 -6.730 1.00 0.00 H +HETATM 482 X108 DSP D 1 -3.773 -2.323 -5.984 1.00 0.00 H +HETATM 483 X109 DSP D 1 -2.267 -0.667 -6.176 1.00 0.00 C +HETATM 484 X110 DSP D 1 -1.176 -0.644 -5.866 1.00 0.00 H +HETATM 485 X111 DSP D 1 -2.705 0.084 -5.493 1.00 0.00 H +HETATM 486 X112 DSP D 1 -2.629 -0.193 -7.596 1.00 0.00 C +HETATM 487 X113 DSP D 1 -3.636 -0.300 -7.948 1.00 0.00 H +HETATM 488 X114 DSP D 1 -2.498 0.877 -7.758 1.00 0.00 H +HETATM 489 X115 DSP D 1 -1.715 -0.916 -8.601 1.00 0.00 C +HETATM 490 X116 DSP D 1 -1.908 -0.708 -9.608 1.00 0.00 H +HETATM 491 X117 DSP D 1 -2.000 -1.976 -8.625 1.00 0.00 H +HETATM 492 X118 DSP D 1 -0.198 -0.846 -8.373 1.00 0.00 C +HETATM 493 X119 DSP D 1 0.257 -0.823 -9.367 1.00 0.00 H +HETATM 494 X120 DSP D 1 0.042 0.057 -7.892 1.00 0.00 H +HETATM 495 X121 DSP D 1 0.420 -1.986 -7.536 1.00 0.00 C +HETATM 496 X122 DSP D 1 -0.107 -2.194 -6.572 1.00 0.00 H +HETATM 497 X123 DSP D 1 1.444 -1.690 -7.171 1.00 0.00 H +HETATM 498 X124 DSP D 1 0.724 -3.297 -8.279 1.00 0.00 C +HETATM 499 X125 DSP D 1 1.592 -3.261 -8.992 1.00 0.00 H +HETATM 500 X126 DSP D 1 -0.136 -3.439 -8.966 1.00 0.00 H +HETATM 501 X127 DSP D 1 0.891 -4.449 -7.308 1.00 0.00 C +HETATM 502 X128 DSP D 1 1.289 -4.126 -6.361 1.00 0.00 H +HETATM 503 X129 DSP D 1 1.524 -5.086 -7.891 1.00 0.00 H +HETATM 504 X130 DSP D 1 -0.380 -5.266 -7.006 1.00 0.00 C +HETATM 505 X131 DSP D 1 -0.780 -5.557 -7.959 1.00 0.00 H +HETATM 506 X132 DSP D 1 -1.123 -4.679 -6.558 1.00 0.00 H +HETATM 507 X133 DSP D 1 -0.191 -6.571 -6.226 1.00 0.00 C +HETATM 508 X134 DSP D 1 0.229 -6.437 -5.253 1.00 0.00 H +HETATM 509 X135 DSP D 1 0.463 -7.236 -6.792 1.00 0.00 H +HETATM 510 X136 DSP D 1 -1.461 -7.347 -5.942 1.00 0.00 C +HETATM 511 X137 DSP D 1 -1.671 -7.810 -6.868 1.00 0.00 H +HETATM 512 X138 DSP D 1 -2.339 -6.682 -5.678 1.00 0.00 H +HETATM 513 X139 DSP D 1 -1.309 -8.436 -4.866 1.00 0.00 C +HETATM 514 X140 DSP D 1 -1.002 -8.040 -3.921 1.00 0.00 H +HETATM 515 X141 DSP D 1 -2.326 -8.913 -4.664 1.00 0.00 H +TER 516 DSP D 1 +HETATM 517 X000 DSP E 1 6.528 -6.501 -4.239 1.00 0.00 C +HETATM 518 X001 DSP E 1 6.675 -5.687 -3.591 1.00 0.00 H +HETATM 519 X002 DSP E 1 7.465 -6.622 -4.689 1.00 0.00 H +HETATM 520 X003 DSP E 1 6.302 -7.334 -3.577 1.00 0.00 H +HETATM 521 X004 DSP E 1 5.468 -6.152 -5.332 1.00 0.00 C +HETATM 522 X005 DSP E 1 4.564 -5.775 -4.856 1.00 0.00 H +HETATM 523 X006 DSP E 1 5.163 -7.128 -5.819 1.00 0.00 H +HETATM 524 X007 DSP E 1 5.868 -5.180 -6.486 1.00 0.00 C +HETATM 525 X008 DSP E 1 6.766 -5.389 -7.041 1.00 0.00 H +HETATM 526 X009 DSP E 1 6.124 -4.234 -5.967 1.00 0.00 H +HETATM 527 X010 DSP E 1 4.786 -4.921 -7.496 1.00 0.00 C +HETATM 528 X011 DSP E 1 3.849 -4.981 -6.975 1.00 0.00 H +HETATM 529 X012 DSP E 1 4.685 -5.738 -8.239 1.00 0.00 H +HETATM 530 X013 DSP E 1 5.003 -3.632 -8.312 1.00 0.00 C +HETATM 531 X014 DSP E 1 5.091 -3.918 -9.340 1.00 0.00 H +HETATM 532 X015 DSP E 1 6.016 -3.335 -8.062 1.00 0.00 H +HETATM 533 X016 DSP E 1 4.122 -2.409 -8.116 1.00 0.00 C +HETATM 534 X017 DSP E 1 3.149 -2.752 -7.696 1.00 0.00 H +HETATM 535 X018 DSP E 1 3.928 -2.125 -9.176 1.00 0.00 H +HETATM 536 X019 DSP E 1 4.624 -1.215 -7.328 1.00 0.00 C +HETATM 537 X020 DSP E 1 3.748 -0.429 -7.355 1.00 0.00 H +HETATM 538 X021 DSP E 1 5.471 -0.795 -7.908 1.00 0.00 H +HETATM 539 X022 DSP E 1 5.060 -1.381 -5.805 1.00 0.00 C +HETATM 540 X023 DSP E 1 5.082 -0.358 -5.347 1.00 0.00 H +HETATM 541 X024 DSP E 1 6.139 -1.750 -5.717 1.00 0.00 H +HETATM 542 X025 DSP E 1 4.162 -2.396 -4.974 1.00 0.00 C +HETATM 543 X026 DSP E 1 3.991 -3.258 -5.564 1.00 0.00 H +HETATM 544 X027 DSP E 1 3.230 -1.927 -4.753 1.00 0.00 H +HETATM 545 X028 DSP E 1 4.731 -2.847 -3.673 1.00 0.00 C +HETATM 546 X029 DSP E 1 5.786 -3.124 -3.661 1.00 0.00 H +HETATM 547 X030 DSP E 1 4.296 -3.814 -3.498 1.00 0.00 H +HETATM 548 X031 DSP E 1 4.458 -2.017 -2.433 1.00 0.00 C +HETATM 549 X032 DSP E 1 4.890 -2.611 -1.556 1.00 0.00 H +HETATM 550 X033 DSP E 1 3.370 -1.931 -2.265 1.00 0.00 H +HETATM 551 X034 DSP E 1 5.250 -0.734 -2.460 1.00 0.00 C +HETATM 552 X035 DSP E 1 6.313 -0.881 -2.528 1.00 0.00 H +HETATM 553 X036 DSP E 1 4.944 -0.176 -3.381 1.00 0.00 H +HETATM 554 X037 DSP E 1 4.913 0.301 -1.349 1.00 0.00 C +HETATM 555 X038 DSP E 1 3.964 -0.003 -0.907 1.00 0.00 H +HETATM 556 X039 DSP E 1 4.685 1.298 -1.723 1.00 0.00 H +HETATM 557 X040 DSP E 1 6.032 0.368 -0.309 1.00 0.00 C +HETATM 558 X041 DSP E 1 6.491 -0.624 -0.304 1.00 0.00 H +HETATM 559 X042 DSP E 1 6.916 1.080 -0.582 1.00 0.00 H +HETATM 560 X043 DSP E 1 5.578 0.793 1.166 1.00 0.00 C +HETATM 561 X044 DSP E 1 4.544 0.440 1.422 1.00 0.00 H +HETATM 562 X045 DSP E 1 5.514 1.904 1.285 1.00 0.00 H +HETATM 563 X046 DSP E 1 6.533 0.249 2.266 1.00 0.00 C +HETATM 564 X047 DSP E 1 6.236 0.653 3.294 1.00 0.00 H +HETATM 565 X048 DSP E 1 7.493 0.630 1.968 1.00 0.00 H +HETATM 566 X049 DSP E 1 6.578 -1.276 2.378 1.00 0.00 C +HETATM 567 X050 DSP E 1 6.060 -1.775 1.491 1.00 0.00 H +HETATM 568 X051 DSP E 1 7.589 -1.575 2.255 1.00 0.00 H +HETATM 569 X052 DSP E 1 5.946 -1.922 3.562 1.00 0.00 C +HETATM 570 X053 DSP E 1 5.012 -1.432 4.124 1.00 0.00 O +HETATM 571 X054 DSP E 1 6.481 -3.096 3.918 1.00 0.00 O +HETATM 572 X055 DSP E 1 6.052 -3.778 5.087 1.00 0.00 C +HETATM 573 X056 DSP E 1 6.638 -3.509 5.946 1.00 0.00 H +HETATM 574 X057 DSP E 1 5.017 -3.503 5.249 1.00 0.00 H +HETATM 575 X058 DSP E 1 6.122 -5.314 4.868 1.00 0.00 C +HETATM 576 X059 DSP E 1 5.319 -5.456 4.144 1.00 0.00 H +HETATM 577 X060 DSP E 1 5.920 -6.180 6.153 1.00 0.00 C +HETATM 578 X061 DSP E 1 6.476 -5.737 6.939 1.00 0.00 H +HETATM 579 X062 DSP E 1 6.306 -7.169 6.049 1.00 0.00 H +HETATM 580 X063 DSP E 1 4.543 -6.380 6.517 1.00 0.00 O +HETATM 581 X064 DSP E 1 3.823 -5.292 7.608 1.00 0.00 P +HETATM 582 X065 DSP E 1 2.215 -5.246 7.237 1.00 0.00 O +HETATM 583 X066 DSP E 1 1.507 -4.088 7.570 1.00 0.00 C +HETATM 584 X067 DSP E 1 1.998 -3.297 6.938 1.00 0.00 H +HETATM 585 X068 DSP E 1 0.475 -4.196 7.193 1.00 0.00 H +HETATM 586 X069 DSP E 1 1.469 -3.605 9.069 1.00 0.00 C +HETATM 587 X070 DSP E 1 0.779 -4.279 9.664 1.00 0.00 H +HETATM 588 X071 DSP E 1 1.033 -2.596 9.033 1.00 0.00 H +HETATM 589 X072 DSP E 1 2.847 -3.421 9.744 1.00 0.00 N +HETATM 590 X073 DSP E 1 3.450 -4.278 9.674 1.00 0.00 H +HETATM 591 X074 DSP E 1 3.368 -2.612 9.315 1.00 0.00 H +HETATM 592 X075 DSP E 1 2.847 -3.054 10.729 1.00 0.00 H +HETATM 593 X076 DSP E 1 4.356 -3.987 7.417 1.00 0.00 O +HETATM 594 X077 DSP E 1 3.971 -5.799 8.946 1.00 0.00 O +HETATM 595 X078 DSP E 1 7.334 -5.762 4.221 1.00 0.00 O +HETATM 596 X079 DSP E 1 7.196 -6.960 3.563 1.00 0.00 C +HETATM 597 X080 DSP E 1 6.143 -7.585 3.547 1.00 0.00 O +HETATM 598 X081 DSP E 1 0.786 6.080 6.341 1.00 0.00 C +HETATM 599 X082 DSP E 1 0.162 6.912 6.414 1.00 0.00 H +HETATM 600 X083 DSP E 1 1.735 6.282 6.914 1.00 0.00 H +HETATM 601 X084 DSP E 1 0.320 5.311 6.969 1.00 0.00 H +HETATM 602 X085 DSP E 1 1.000 5.573 4.936 1.00 0.00 C +HETATM 603 X086 DSP E 1 1.456 6.397 4.363 1.00 0.00 H +HETATM 604 X087 DSP E 1 0.054 5.373 4.520 1.00 0.00 H +HETATM 605 X088 DSP E 1 1.977 4.469 4.923 1.00 0.00 C +HETATM 606 X089 DSP E 1 1.485 3.620 5.359 1.00 0.00 H +HETATM 607 X090 DSP E 1 2.785 4.643 5.584 1.00 0.00 H +HETATM 608 X091 DSP E 1 2.493 4.073 3.524 1.00 0.00 C +HETATM 609 X092 DSP E 1 3.201 4.730 3.009 1.00 0.00 H +HETATM 610 X093 DSP E 1 1.607 4.246 2.939 1.00 0.00 H +HETATM 611 X094 DSP E 1 2.902 2.592 3.434 1.00 0.00 C +HETATM 612 X095 DSP E 1 2.469 2.062 4.284 1.00 0.00 H +HETATM 613 X096 DSP E 1 3.976 2.406 3.419 1.00 0.00 H +HETATM 614 X097 DSP E 1 2.299 1.837 2.206 1.00 0.00 C +HETATM 615 X098 DSP E 1 2.994 1.924 1.368 1.00 0.00 H +HETATM 616 X099 DSP E 1 1.304 2.240 1.967 1.00 0.00 H +HETATM 617 X100 DSP E 1 2.065 0.377 2.484 1.00 0.00 C +HETATM 618 X101 DSP E 1 1.414 0.193 3.370 1.00 0.00 H +HETATM 619 X102 DSP E 1 2.981 0.032 2.977 1.00 0.00 H +HETATM 620 X103 DSP E 1 1.663 -0.383 1.192 1.00 0.00 C +HETATM 621 X104 DSP E 1 2.084 -0.067 0.289 1.00 0.00 H +HETATM 622 X105 DSP E 1 0.602 -0.252 1.036 1.00 0.00 H +HETATM 623 X106 DSP E 1 1.931 -1.864 1.425 1.00 0.00 C +HETATM 624 X107 DSP E 1 1.005 -2.404 1.101 1.00 0.00 H +HETATM 625 X108 DSP E 1 2.006 -2.039 2.546 1.00 0.00 H +HETATM 626 X109 DSP E 1 3.240 -2.336 0.776 1.00 0.00 C +HETATM 627 X110 DSP E 1 4.049 -1.634 1.002 1.00 0.00 H +HETATM 628 X111 DSP E 1 3.082 -2.295 -0.331 1.00 0.00 H +HETATM 629 X112 DSP E 1 3.819 -3.699 1.214 1.00 0.00 C +HETATM 630 X113 DSP E 1 3.088 -4.450 1.282 1.00 0.00 H +HETATM 631 X114 DSP E 1 4.155 -3.585 2.265 1.00 0.00 H +HETATM 632 X115 DSP E 1 5.009 -4.117 0.417 1.00 0.00 C +HETATM 633 X116 DSP E 1 5.521 -3.207 0.098 1.00 0.00 H +HETATM 634 X117 DSP E 1 4.620 -4.487 -0.518 1.00 0.00 H +HETATM 635 X118 DSP E 1 5.984 -5.039 1.072 1.00 0.00 C +HETATM 636 X119 DSP E 1 5.402 -5.795 1.715 1.00 0.00 H +HETATM 637 X120 DSP E 1 6.489 -4.430 1.796 1.00 0.00 H +HETATM 638 X121 DSP E 1 6.937 -5.669 0.090 1.00 0.00 C +HETATM 639 X122 DSP E 1 7.148 -4.850 -0.609 1.00 0.00 H +HETATM 640 X123 DSP E 1 6.414 -6.548 -0.462 1.00 0.00 H +HETATM 641 X124 DSP E 1 8.341 -6.098 0.639 1.00 0.00 C +HETATM 642 X125 DSP E 1 8.823 -5.365 1.254 1.00 0.00 H +HETATM 643 X126 DSP E 1 9.033 -6.379 -0.148 1.00 0.00 H +HETATM 644 X127 DSP E 1 8.282 -7.451 1.391 1.00 0.00 C +HETATM 645 X128 DSP E 1 9.054 -8.044 0.890 1.00 0.00 H +HETATM 646 X129 DSP E 1 7.320 -7.951 1.193 1.00 0.00 H +HETATM 647 X130 DSP E 1 8.463 -7.406 2.898 1.00 0.00 C +HETATM 648 X131 DSP E 1 8.758 -8.423 3.214 1.00 0.00 H +HETATM 649 X132 DSP E 1 9.252 -6.831 3.298 1.00 0.00 H +TER 650 DSP E 1 +HETATM 651 X000 DSP F 1 8.422 5.038 -6.566 1.00 0.00 C +HETATM 652 X001 DSP F 1 7.534 5.518 -6.420 1.00 0.00 H +HETATM 653 X002 DSP F 1 8.238 3.981 -6.816 1.00 0.00 H +HETATM 654 X003 DSP F 1 8.782 5.492 -7.509 1.00 0.00 H +HETATM 655 X004 DSP F 1 9.475 5.025 -5.371 1.00 0.00 C +HETATM 656 X005 DSP F 1 8.968 4.807 -4.458 1.00 0.00 H +HETATM 657 X006 DSP F 1 9.734 6.088 -5.221 1.00 0.00 H +HETATM 658 X007 DSP F 1 10.746 4.143 -5.566 1.00 0.00 C +HETATM 659 X008 DSP F 1 11.479 4.684 -6.193 1.00 0.00 H +HETATM 660 X009 DSP F 1 10.496 3.174 -6.094 1.00 0.00 H +HETATM 661 X010 DSP F 1 11.452 3.887 -4.145 1.00 0.00 C +HETATM 662 X011 DSP F 1 11.359 4.796 -3.545 1.00 0.00 H +HETATM 663 X012 DSP F 1 12.538 3.830 -4.212 1.00 0.00 H +HETATM 664 X013 DSP F 1 10.950 2.727 -3.401 1.00 0.00 C +HETATM 665 X014 DSP F 1 11.631 1.849 -3.471 1.00 0.00 H +HETATM 666 X015 DSP F 1 10.070 2.361 -3.921 1.00 0.00 H +HETATM 667 X016 DSP F 1 10.756 3.012 -1.892 1.00 0.00 C +HETATM 668 X017 DSP F 1 10.168 3.926 -1.829 1.00 0.00 H +HETATM 669 X018 DSP F 1 11.732 3.360 -1.522 1.00 0.00 H +HETATM 670 X019 DSP F 1 10.237 1.781 -1.048 1.00 0.00 C +HETATM 671 X020 DSP F 1 10.894 0.909 -1.141 1.00 0.00 H +HETATM 672 X021 DSP F 1 9.305 1.416 -1.483 1.00 0.00 H +HETATM 673 X022 DSP F 1 10.079 2.114 0.388 1.00 0.00 C +HETATM 674 X023 DSP F 1 11.013 2.531 0.744 1.00 0.00 H +HETATM 675 X024 DSP F 1 9.948 1.186 0.929 1.00 0.00 H +HETATM 676 X025 DSP F 1 8.929 3.125 0.658 1.00 0.00 C +HETATM 677 X026 DSP F 1 7.939 2.704 0.334 1.00 0.00 H +HETATM 678 X027 DSP F 1 9.030 4.030 0.098 1.00 0.00 H +HETATM 679 X028 DSP F 1 8.914 3.521 2.113 1.00 0.00 C +HETATM 680 X029 DSP F 1 9.833 3.993 2.558 1.00 0.00 H +HETATM 681 X030 DSP F 1 8.904 2.582 2.627 1.00 0.00 H +HETATM 682 X031 DSP F 1 7.659 4.341 2.439 1.00 0.00 C +HETATM 683 X032 DSP F 1 6.859 3.970 1.781 1.00 0.00 H +HETATM 684 X033 DSP F 1 7.991 5.409 2.229 1.00 0.00 H +HETATM 685 X034 DSP F 1 7.371 4.212 3.918 1.00 0.00 C +HETATM 686 X035 DSP F 1 8.279 4.385 4.459 1.00 0.00 H +HETATM 687 X036 DSP F 1 7.162 3.155 4.088 1.00 0.00 H +HETATM 688 X037 DSP F 1 6.277 5.097 4.387 1.00 0.00 C +HETATM 689 X038 DSP F 1 5.464 4.708 3.831 1.00 0.00 H +HETATM 690 X039 DSP F 1 6.371 6.206 4.289 1.00 0.00 H +HETATM 691 X040 DSP F 1 5.758 4.944 5.762 1.00 0.00 C +HETATM 692 X041 DSP F 1 6.590 5.234 6.372 1.00 0.00 H +HETATM 693 X042 DSP F 1 4.981 5.668 5.846 1.00 0.00 H +HETATM 694 X043 DSP F 1 5.233 3.561 6.183 1.00 0.00 C +HETATM 695 X044 DSP F 1 5.781 2.734 5.795 1.00 0.00 H +HETATM 696 X045 DSP F 1 4.248 3.271 5.763 1.00 0.00 H +HETATM 697 X046 DSP F 1 5.164 3.386 7.681 1.00 0.00 C +HETATM 698 X047 DSP F 1 4.599 2.478 7.782 1.00 0.00 H +HETATM 699 X048 DSP F 1 4.415 4.093 8.163 1.00 0.00 H +HETATM 700 X049 DSP F 1 6.503 3.503 8.414 1.00 0.00 C +HETATM 701 X050 DSP F 1 6.730 4.581 8.564 1.00 0.00 H +HETATM 702 X051 DSP F 1 6.458 3.061 9.354 1.00 0.00 H +HETATM 703 X052 DSP F 1 7.648 2.864 7.626 1.00 0.00 C +HETATM 704 X053 DSP F 1 8.776 3.313 7.645 1.00 0.00 O +HETATM 705 X054 DSP F 1 7.287 1.669 7.022 1.00 0.00 O +HETATM 706 X055 DSP F 1 8.282 0.738 6.543 1.00 0.00 C +HETATM 707 X056 DSP F 1 9.177 0.677 7.214 1.00 0.00 H +HETATM 708 X057 DSP F 1 8.656 1.089 5.628 1.00 0.00 H +HETATM 709 X058 DSP F 1 7.689 -0.674 6.439 1.00 0.00 C +HETATM 710 X059 DSP F 1 6.924 -0.594 5.617 1.00 0.00 H +HETATM 711 X060 DSP F 1 6.930 -1.151 7.712 1.00 0.00 C +HETATM 712 X061 DSP F 1 7.625 -1.398 8.525 1.00 0.00 H +HETATM 713 X062 DSP F 1 6.416 -2.020 7.497 1.00 0.00 H +HETATM 714 X063 DSP F 1 6.022 -0.231 8.117 1.00 0.00 O +HETATM 715 X064 DSP F 1 5.331 -0.270 9.526 1.00 0.00 P +HETATM 716 X065 DSP F 1 3.827 -0.769 9.144 1.00 0.00 O +HETATM 717 X066 DSP F 1 3.027 -0.203 8.064 1.00 0.00 C +HETATM 718 X067 DSP F 1 2.934 0.872 8.215 1.00 0.00 H +HETATM 719 X068 DSP F 1 2.057 -0.545 8.357 1.00 0.00 H +HETATM 720 X069 DSP F 1 3.534 -0.581 6.681 1.00 0.00 C +HETATM 721 X070 DSP F 1 4.089 -1.506 6.717 1.00 0.00 H +HETATM 722 X071 DSP F 1 4.314 0.580 6.256 1.00 0.00 O +HETATM 723 X072 DSP F 1 4.980 0.731 6.967 1.00 0.00 H +HETATM 724 X073 DSP F 1 2.314 -0.760 5.754 1.00 0.00 C +HETATM 725 X074 DSP F 1 1.459 -0.838 6.342 1.00 0.00 H +HETATM 726 X075 DSP F 1 2.226 0.157 5.255 1.00 0.00 H +HETATM 727 X076 DSP F 1 5.231 1.105 10.121 1.00 0.00 O +HETATM 728 X077 DSP F 1 5.946 -1.410 10.272 1.00 0.00 O +HETATM 729 X078 DSP F 1 8.639 -1.750 6.068 1.00 0.00 O +HETATM 730 X079 DSP F 1 9.154 -1.660 4.784 1.00 0.00 C +HETATM 731 X080 DSP F 1 9.049 -0.681 4.066 1.00 0.00 O +HETATM 732 X081 DSP F 1 2.486 -1.852 4.878 1.00 0.00 O +HETATM 733 X082 DSP F 1 3.395 -1.719 4.439 1.00 0.00 H +HETATM 734 X083 DSP F 1 3.355 4.698 -0.162 1.00 0.00 C +HETATM 735 X084 DSP F 1 2.622 4.486 -0.937 1.00 0.00 H +HETATM 736 X085 DSP F 1 3.053 5.571 0.419 1.00 0.00 H +HETATM 737 X086 DSP F 1 3.520 3.830 0.596 1.00 0.00 H +HETATM 738 X087 DSP F 1 4.591 5.112 -0.857 1.00 0.00 C +HETATM 739 X088 DSP F 1 4.409 5.878 -1.580 1.00 0.00 H +HETATM 740 X089 DSP F 1 5.381 5.568 -0.156 1.00 0.00 H +HETATM 741 X090 DSP F 1 5.309 3.933 -1.529 1.00 0.00 C +HETATM 742 X091 DSP F 1 4.600 3.334 -2.056 1.00 0.00 H +HETATM 743 X092 DSP F 1 5.673 3.389 -0.695 1.00 0.00 H +HETATM 744 X093 DSP F 1 6.401 4.329 -2.452 1.00 0.00 C +HETATM 745 X094 DSP F 1 7.020 5.010 -1.804 1.00 0.00 H +HETATM 746 X095 DSP F 1 6.036 5.037 -3.213 1.00 0.00 H +HETATM 747 X096 DSP F 1 7.220 3.225 -2.901 1.00 0.00 C +HETATM 748 X097 DSP F 1 7.196 2.372 -2.246 1.00 0.00 H +HETATM 749 X098 DSP F 1 8.235 3.502 -2.819 1.00 0.00 H +HETATM 750 X099 DSP F 1 6.757 2.866 -4.307 1.00 0.00 C +HETATM 751 X100 DSP F 1 6.664 3.711 -4.917 1.00 0.00 H +HETATM 752 X101 DSP F 1 5.748 2.500 -4.241 1.00 0.00 H +HETATM 753 X102 DSP F 1 7.510 1.797 -5.076 1.00 0.00 C +HETATM 754 X103 DSP F 1 8.473 2.164 -5.455 1.00 0.00 H +HETATM 755 X104 DSP F 1 7.004 1.622 -6.005 1.00 0.00 H +HETATM 756 X105 DSP F 1 7.792 0.569 -4.294 1.00 0.00 C +HETATM 757 X106 DSP F 1 6.935 -0.050 -4.354 1.00 0.00 H +HETATM 758 X107 DSP F 1 7.934 0.804 -3.193 1.00 0.00 H +HETATM 759 X108 DSP F 1 8.899 -0.354 -4.804 1.00 0.00 C +HETATM 760 X109 DSP F 1 9.845 0.231 -4.657 1.00 0.00 H +HETATM 761 X110 DSP F 1 8.735 -0.546 -5.854 1.00 0.00 H +HETATM 762 X111 DSP F 1 9.062 -1.644 -3.960 1.00 0.00 C +HETATM 763 X112 DSP F 1 9.869 -2.240 -4.431 1.00 0.00 H +HETATM 764 X113 DSP F 1 8.181 -2.259 -4.092 1.00 0.00 H +HETATM 765 X114 DSP F 1 9.331 -1.600 -2.474 1.00 0.00 C +HETATM 766 X115 DSP F 1 9.145 -0.631 -2.036 1.00 0.00 H +HETATM 767 X116 DSP F 1 10.432 -1.596 -2.366 1.00 0.00 H +HETATM 768 X117 DSP F 1 8.644 -2.589 -1.499 1.00 0.00 C +HETATM 769 X118 DSP F 1 8.919 -3.625 -1.749 1.00 0.00 H +HETATM 770 X119 DSP F 1 7.562 -2.506 -1.694 1.00 0.00 H +HETATM 771 X120 DSP F 1 8.857 -2.305 -0.027 1.00 0.00 C +HETATM 772 X121 DSP F 1 8.223 -3.042 0.380 1.00 0.00 H +HETATM 773 X122 DSP F 1 8.546 -1.285 0.249 1.00 0.00 H +HETATM 774 X123 DSP F 1 10.273 -2.768 0.471 1.00 0.00 C +HETATM 775 X124 DSP F 1 11.079 -2.382 -0.104 1.00 0.00 H +HETATM 776 X125 DSP F 1 10.476 -3.811 0.400 1.00 0.00 H +HETATM 777 X126 DSP F 1 10.507 -2.373 1.948 1.00 0.00 C +HETATM 778 X127 DSP F 1 10.162 -1.339 2.048 1.00 0.00 H +HETATM 779 X128 DSP F 1 11.590 -2.396 2.132 1.00 0.00 H +HETATM 780 X129 DSP F 1 9.742 -3.317 2.941 1.00 0.00 C +HETATM 781 X130 DSP F 1 10.155 -4.336 2.870 1.00 0.00 H +HETATM 782 X131 DSP F 1 8.672 -3.481 2.737 1.00 0.00 H +HETATM 783 X132 DSP F 1 9.872 -2.905 4.428 1.00 0.00 C +HETATM 784 X133 DSP F 1 9.365 -3.696 4.885 1.00 0.00 H +HETATM 785 X134 DSP F 1 10.890 -2.900 4.793 1.00 0.00 H +TER 786 DSP F 1 +ENDMDL +MODEL 4 +HETATM 1 X000 DPP A 1 -7.761 -7.021 -0.992 1.00 0.00 C +HETATM 2 X001 DPP A 1 -8.318 -6.082 -1.042 1.00 0.00 H +HETATM 3 X002 DPP A 1 -8.417 -7.689 -0.440 1.00 0.00 H +HETATM 4 X003 DPP A 1 -7.744 -7.404 -2.032 1.00 0.00 H +HETATM 5 X004 DPP A 1 -6.398 -6.834 -0.343 1.00 0.00 C +HETATM 6 X005 DPP A 1 -6.602 -6.625 0.699 1.00 0.00 H +HETATM 7 X006 DPP A 1 -5.721 -6.063 -0.738 1.00 0.00 H +HETATM 8 X007 DPP A 1 -5.657 -8.206 -0.495 1.00 0.00 C +HETATM 9 X008 DPP A 1 -5.594 -8.503 -1.543 1.00 0.00 H +HETATM 10 X009 DPP A 1 -6.288 -8.903 0.018 1.00 0.00 H +HETATM 11 X010 DPP A 1 -4.285 -8.229 0.251 1.00 0.00 C +HETATM 12 X011 DPP A 1 -3.628 -7.611 -0.331 1.00 0.00 H +HETATM 13 X012 DPP A 1 -3.898 -9.226 0.339 1.00 0.00 H +HETATM 14 X013 DPP A 1 -4.288 -7.733 1.691 1.00 0.00 C +HETATM 15 X014 DPP A 1 -5.039 -8.324 2.226 1.00 0.00 H +HETATM 16 X015 DPP A 1 -4.521 -6.615 1.789 1.00 0.00 H +HETATM 17 X016 DPP A 1 -2.963 -7.907 2.539 1.00 0.00 C +HETATM 18 X017 DPP A 1 -2.227 -7.129 2.387 1.00 0.00 H +HETATM 19 X018 DPP A 1 -2.426 -8.709 2.055 1.00 0.00 H +HETATM 20 X019 DPP A 1 -3.115 -8.035 4.095 1.00 0.00 C +HETATM 21 X020 DPP A 1 -2.209 -8.396 4.485 1.00 0.00 H +HETATM 22 X021 DPP A 1 -4.015 -8.690 4.435 1.00 0.00 H +HETATM 23 X022 DPP A 1 -3.288 -6.648 4.758 1.00 0.00 C +HETATM 24 X023 DPP A 1 -3.014 -5.879 4.096 1.00 0.00 H +HETATM 25 X024 DPP A 1 -2.625 -6.468 5.620 1.00 0.00 H +HETATM 26 X025 DPP A 1 -4.815 -6.394 5.143 1.00 0.00 C +HETATM 27 X026 DPP A 1 -5.190 -7.075 5.856 1.00 0.00 H +HETATM 28 X027 DPP A 1 -5.508 -6.521 4.245 1.00 0.00 H +HETATM 29 X028 DPP A 1 -5.059 -5.022 5.797 1.00 0.00 C +HETATM 30 X029 DPP A 1 -4.707 -4.289 5.155 1.00 0.00 H +HETATM 31 X030 DPP A 1 -4.371 -5.011 6.628 1.00 0.00 H +HETATM 32 X031 DPP A 1 -6.502 -4.845 6.303 1.00 0.00 C +HETATM 33 X032 DPP A 1 -6.706 -3.856 6.720 1.00 0.00 H +HETATM 34 X033 DPP A 1 -6.675 -5.405 7.210 1.00 0.00 H +HETATM 35 X034 DPP A 1 -7.617 -5.293 5.292 1.00 0.00 C +HETATM 36 X035 DPP A 1 -8.480 -4.906 5.793 1.00 0.00 H +HETATM 37 X036 DPP A 1 -7.679 -6.402 5.141 1.00 0.00 H +HETATM 38 X037 DPP A 1 -7.596 -4.597 3.952 1.00 0.00 C +HETATM 39 X038 DPP A 1 -7.123 -3.680 4.047 1.00 0.00 H +HETATM 40 X039 DPP A 1 -6.921 -5.147 3.248 1.00 0.00 H +HETATM 41 X040 DPP A 1 -8.898 -4.371 3.180 1.00 0.00 C +HETATM 42 X041 DPP A 1 -8.584 -3.770 2.267 1.00 0.00 H +HETATM 43 X042 DPP A 1 -9.381 -5.261 2.889 1.00 0.00 H +HETATM 44 X043 DPP A 1 -9.927 -3.412 3.936 1.00 0.00 C +HETATM 45 X044 DPP A 1 -9.357 -2.740 4.597 1.00 0.00 H +HETATM 46 X045 DPP A 1 -10.722 -3.926 4.482 1.00 0.00 H +HETATM 47 X046 DPP A 1 -10.614 -2.485 2.974 1.00 0.00 C +HETATM 48 X047 DPP A 1 -11.825 -2.576 2.695 1.00 0.00 O +HETATM 49 X048 DPP A 1 -9.659 -1.692 2.399 1.00 0.00 O +HETATM 50 X049 DPP A 1 -10.031 -0.591 1.641 1.00 0.00 C +HETATM 51 X050 DPP A 1 -10.725 0.071 2.132 1.00 0.00 H +HETATM 52 X051 DPP A 1 -9.101 -0.041 1.624 1.00 0.00 H +HETATM 53 X052 DPP A 1 -10.372 -0.927 0.180 1.00 0.00 C +HETATM 54 X053 DPP A 1 -11.423 -1.290 0.140 1.00 0.00 H +HETATM 55 X054 DPP A 1 -9.328 -2.020 -0.204 1.00 0.00 C +HETATM 56 X055 DPP A 1 -8.332 -1.767 0.200 1.00 0.00 H +HETATM 57 X056 DPP A 1 -9.592 -3.018 0.216 1.00 0.00 H +HETATM 58 X057 DPP A 1 -9.249 -2.289 -1.628 1.00 0.00 O +HETATM 59 X058 DPP A 1 -10.302 -3.247 -2.458 1.00 0.00 P +HETATM 60 X059 DPP A 1 -11.244 -2.117 -3.063 1.00 0.00 O +HETATM 61 X060 DPP A 1 -10.820 -1.051 -3.861 1.00 0.00 C +HETATM 62 X061 DPP A 1 -11.789 -0.487 -3.944 1.00 0.00 H +HETATM 63 X062 DPP A 1 -10.063 -0.516 -3.326 1.00 0.00 H +HETATM 64 X063 DPP A 1 -10.165 -1.346 -5.219 1.00 0.00 C +HETATM 65 X064 DPP A 1 -10.480 -0.527 -5.887 1.00 0.00 H +HETATM 66 X065 DPP A 1 -10.540 -2.613 -5.701 1.00 0.00 O +HETATM 67 X066 DPP A 1 -10.368 -3.279 -4.930 1.00 0.00 H +HETATM 68 X067 DPP A 1 -8.654 -1.290 -5.151 1.00 0.00 C +HETATM 69 X068 DPP A 1 -8.351 -0.338 -4.804 1.00 0.00 H +HETATM 70 X069 DPP A 1 -8.351 -2.111 -4.456 1.00 0.00 H +HETATM 71 X070 DPP A 1 -11.116 -4.025 -1.505 1.00 0.00 O +HETATM 72 X071 DPP A 1 -9.568 -3.899 -3.539 1.00 0.00 O +HETATM 73 X072 DPP A 1 -10.175 0.260 -0.618 1.00 0.00 O +HETATM 74 X073 DPP A 1 -10.881 1.384 -0.482 1.00 0.00 C +HETATM 75 X074 DPP A 1 -11.681 1.501 0.428 1.00 0.00 O +HETATM 76 X075 DPP A 1 -8.203 -1.445 -6.501 1.00 0.00 O +HETATM 77 X076 DPP A 1 -8.732 -2.212 -6.807 1.00 0.00 H +HETATM 78 X077 DPP A 1 -0.787 3.167 -6.703 1.00 0.00 C +HETATM 79 X078 DPP A 1 0.175 3.059 -6.176 1.00 0.00 H +HETATM 80 X079 DPP A 1 -0.850 2.367 -7.484 1.00 0.00 H +HETATM 81 X080 DPP A 1 -1.427 3.046 -5.826 1.00 0.00 H +HETATM 82 X081 DPP A 1 -0.860 4.519 -7.402 1.00 0.00 C +HETATM 83 X082 DPP A 1 -0.175 4.650 -8.291 1.00 0.00 H +HETATM 84 X083 DPP A 1 -0.477 5.314 -6.754 1.00 0.00 H +HETATM 85 X084 DPP A 1 -2.272 4.798 -7.853 1.00 0.00 C +HETATM 86 X085 DPP A 1 -2.978 4.562 -7.092 1.00 0.00 H +HETATM 87 X086 DPP A 1 -2.543 4.089 -8.629 1.00 0.00 H +HETATM 88 X087 DPP A 1 -2.461 6.212 -8.390 1.00 0.00 C +HETATM 89 X088 DPP A 1 -3.377 6.253 -9.043 1.00 0.00 H +HETATM 90 X089 DPP A 1 -1.722 6.418 -9.168 1.00 0.00 H +HETATM 91 X090 DPP A 1 -2.438 7.370 -7.374 1.00 0.00 C +HETATM 92 X091 DPP A 1 -2.622 8.222 -8.006 1.00 0.00 H +HETATM 93 X092 DPP A 1 -1.471 7.339 -6.877 1.00 0.00 H +HETATM 94 X093 DPP A 1 -3.536 7.272 -6.268 1.00 0.00 C +HETATM 95 X094 DPP A 1 -3.534 8.175 -5.705 1.00 0.00 H +HETATM 96 X095 DPP A 1 -3.243 6.588 -5.421 1.00 0.00 H +HETATM 97 X096 DPP A 1 -4.956 6.899 -6.700 1.00 0.00 C +HETATM 98 X097 DPP A 1 -4.993 5.776 -6.819 1.00 0.00 H +HETATM 99 X098 DPP A 1 -5.302 7.357 -7.637 1.00 0.00 H +HETATM 100 X099 DPP A 1 -5.869 7.177 -5.502 1.00 0.00 C +HETATM 101 X100 DPP A 1 -5.634 6.545 -4.664 1.00 0.00 H +HETATM 102 X101 DPP A 1 -5.541 8.153 -5.121 1.00 0.00 H +HETATM 103 X102 DPP A 1 -7.303 7.057 -5.874 1.00 0.00 C +HETATM 104 X103 DPP A 1 -7.995 7.892 -5.647 1.00 0.00 H +HETATM 105 X104 DPP A 1 -7.479 7.159 -6.963 1.00 0.00 H +HETATM 106 X105 DPP A 1 -8.021 5.816 -5.330 1.00 0.00 C +HETATM 107 X106 DPP A 1 -9.065 5.713 -5.704 1.00 0.00 H +HETATM 108 X107 DPP A 1 -7.411 4.970 -5.576 1.00 0.00 H +HETATM 109 X108 DPP A 1 -8.076 5.776 -3.819 1.00 0.00 C +HETATM 110 X109 DPP A 1 -8.418 6.817 -3.508 1.00 0.00 H +HETATM 111 X110 DPP A 1 -7.102 5.619 -3.438 1.00 0.00 H +HETATM 112 X111 DPP A 1 -9.146 4.739 -3.315 1.00 0.00 C +HETATM 113 X112 DPP A 1 -10.002 4.690 -4.019 1.00 0.00 H +HETATM 114 X113 DPP A 1 -8.686 3.722 -3.414 1.00 0.00 H +HETATM 115 X114 DPP A 1 -9.574 4.889 -1.800 1.00 0.00 C +HETATM 116 X115 DPP A 1 -8.663 4.823 -1.195 1.00 0.00 H +HETATM 117 X116 DPP A 1 -9.882 5.927 -1.569 1.00 0.00 H +HETATM 118 X117 DPP A 1 -10.530 3.841 -1.090 1.00 0.00 C +HETATM 119 X118 DPP A 1 -10.277 3.885 -0.014 1.00 0.00 H +HETATM 120 X119 DPP A 1 -11.491 4.169 -1.242 1.00 0.00 H +HETATM 121 X120 DPP A 1 -10.467 2.380 -1.546 1.00 0.00 C +HETATM 122 X121 DPP A 1 -9.557 2.187 -2.092 1.00 0.00 H +HETATM 123 X122 DPP A 1 -11.180 2.347 -2.396 1.00 0.00 H +TER 124 DPP A 1 +HETATM 125 X000 DPP B 1 -5.875 1.662 -6.049 1.00 0.00 C +HETATM 126 X001 DPP B 1 -5.839 0.760 -6.566 1.00 0.00 H +HETATM 127 X002 DPP B 1 -6.629 2.161 -6.641 1.00 0.00 H +HETATM 128 X003 DPP B 1 -6.302 1.369 -5.032 1.00 0.00 H +HETATM 129 X004 DPP B 1 -4.580 2.380 -5.890 1.00 0.00 C +HETATM 130 X005 DPP B 1 -4.189 2.730 -6.851 1.00 0.00 H +HETATM 131 X006 DPP B 1 -3.834 1.731 -5.430 1.00 0.00 H +HETATM 132 X007 DPP B 1 -4.785 3.597 -4.920 1.00 0.00 C +HETATM 133 X008 DPP B 1 -5.555 4.221 -5.404 1.00 0.00 H +HETATM 134 X009 DPP B 1 -3.914 4.231 -4.963 1.00 0.00 H +HETATM 135 X010 DPP B 1 -5.207 3.252 -3.474 1.00 0.00 C +HETATM 136 X011 DPP B 1 -4.605 2.314 -3.261 1.00 0.00 H +HETATM 137 X012 DPP B 1 -6.308 3.094 -3.475 1.00 0.00 H +HETATM 138 X013 DPP B 1 -4.841 4.298 -2.471 1.00 0.00 C +HETATM 139 X014 DPP B 1 -4.985 5.326 -2.845 1.00 0.00 H +HETATM 140 X015 DPP B 1 -3.769 4.291 -2.320 1.00 0.00 H +HETATM 141 X016 DPP B 1 -5.437 4.141 -1.132 1.00 0.00 C +HETATM 142 X017 DPP B 1 -5.291 3.104 -0.806 1.00 0.00 H +HETATM 143 X018 DPP B 1 -6.537 4.471 -1.220 1.00 0.00 H +HETATM 144 X019 DPP B 1 -4.774 5.018 -0.002 1.00 0.00 C +HETATM 145 X020 DPP B 1 -3.633 5.050 -0.139 1.00 0.00 H +HETATM 146 X021 DPP B 1 -4.893 4.434 0.936 1.00 0.00 H +HETATM 147 X022 DPP B 1 -5.563 6.375 0.194 1.00 0.00 C +HETATM 148 X023 DPP B 1 -6.583 6.133 0.466 1.00 0.00 H +HETATM 149 X024 DPP B 1 -5.626 6.839 -0.764 1.00 0.00 H +HETATM 150 X025 DPP B 1 -5.100 7.334 1.335 1.00 0.00 C +HETATM 151 X026 DPP B 1 -5.859 8.118 1.449 1.00 0.00 H +HETATM 152 X027 DPP B 1 -4.241 7.838 1.065 1.00 0.00 H +HETATM 153 X028 DPP B 1 -4.965 6.596 2.667 1.00 0.00 C +HETATM 154 X029 DPP B 1 -4.167 5.964 2.662 1.00 0.00 H +HETATM 155 X030 DPP B 1 -5.776 5.874 2.888 1.00 0.00 H +HETATM 156 X031 DPP B 1 -4.657 7.524 3.841 1.00 0.00 C +HETATM 157 X032 DPP B 1 -5.628 7.953 4.129 1.00 0.00 H +HETATM 158 X033 DPP B 1 -3.963 8.298 3.522 1.00 0.00 H +HETATM 159 X034 DPP B 1 -4.091 6.745 5.080 1.00 0.00 C +HETATM 160 X035 DPP B 1 -3.051 6.414 4.854 1.00 0.00 H +HETATM 161 X036 DPP B 1 -4.081 7.404 5.866 1.00 0.00 H +HETATM 162 X037 DPP B 1 -4.903 5.497 5.598 1.00 0.00 C +HETATM 163 X038 DPP B 1 -5.052 5.576 6.656 1.00 0.00 H +HETATM 164 X039 DPP B 1 -5.939 5.455 5.153 1.00 0.00 H +HETATM 165 X040 DPP B 1 -4.147 4.148 5.369 1.00 0.00 C +HETATM 166 X041 DPP B 1 -3.929 3.959 4.349 1.00 0.00 H +HETATM 167 X042 DPP B 1 -3.094 4.304 5.597 1.00 0.00 H +HETATM 168 X043 DPP B 1 -4.805 2.904 5.952 1.00 0.00 C +HETATM 169 X044 DPP B 1 -4.581 2.948 7.055 1.00 0.00 H +HETATM 170 X045 DPP B 1 -5.884 2.941 5.785 1.00 0.00 H +HETATM 171 X046 DPP B 1 -4.317 1.617 5.310 1.00 0.00 C +HETATM 172 X047 DPP B 1 -3.593 0.834 5.863 1.00 0.00 O +HETATM 173 X048 DPP B 1 -4.802 1.423 4.078 1.00 0.00 O +HETATM 174 X049 DPP B 1 -4.570 0.145 3.381 1.00 0.00 C +HETATM 175 X050 DPP B 1 -3.577 -0.228 3.441 1.00 0.00 H +HETATM 176 X051 DPP B 1 -4.855 0.216 2.345 1.00 0.00 H +HETATM 177 X052 DPP B 1 -5.369 -1.017 4.057 1.00 0.00 C +HETATM 178 X053 DPP B 1 -4.841 -1.195 5.017 1.00 0.00 H +HETATM 179 X054 DPP B 1 -6.836 -0.672 4.300 1.00 0.00 C +HETATM 180 X055 DPP B 1 -6.778 0.384 4.602 1.00 0.00 H +HETATM 181 X056 DPP B 1 -7.537 -0.790 3.471 1.00 0.00 H +HETATM 182 X057 DPP B 1 -7.327 -1.461 5.360 1.00 0.00 O +HETATM 183 X058 DPP B 1 -6.962 -1.187 7.006 1.00 0.00 P +HETATM 184 X059 DPP B 1 -6.682 0.441 7.044 1.00 0.00 O +HETATM 185 X060 DPP B 1 -6.551 1.203 8.277 1.00 0.00 C +HETATM 186 X061 DPP B 1 -7.436 0.855 8.875 1.00 0.00 H +HETATM 187 X062 DPP B 1 -6.748 2.236 8.108 1.00 0.00 H +HETATM 188 X063 DPP B 1 -5.161 0.912 8.863 1.00 0.00 C +HETATM 189 X064 DPP B 1 -4.416 1.160 8.137 1.00 0.00 H +HETATM 190 X065 DPP B 1 -4.935 -0.413 9.437 1.00 0.00 N +HETATM 191 X066 DPP B 1 -5.317 -0.471 10.411 1.00 0.00 H +HETATM 192 X067 DPP B 1 -5.375 -1.200 8.908 1.00 0.00 H +HETATM 193 X068 DPP B 1 -3.940 -0.676 9.602 1.00 0.00 H +HETATM 194 X069 DPP B 1 -4.927 1.968 9.897 1.00 0.00 C +HETATM 195 X070 DPP B 1 -8.168 -1.500 7.879 1.00 0.00 O +HETATM 196 X071 DPP B 1 -5.684 -1.778 7.376 1.00 0.00 O +HETATM 197 X072 DPP B 1 -5.312 -2.242 3.212 1.00 0.00 O +HETATM 198 X073 DPP B 1 -5.811 -2.309 1.993 1.00 0.00 C +HETATM 199 X074 DPP B 1 -6.497 -1.445 1.520 1.00 0.00 O +HETATM 200 X075 DPP B 1 -4.453 3.033 9.659 1.00 0.00 O +HETATM 201 X076 DPP B 1 -5.158 1.652 11.071 1.00 0.00 O +HETATM 202 X077 DPP B 1 -8.799 4.009 5.692 1.00 0.00 C +HETATM 203 X078 DPP B 1 -8.058 4.600 5.157 1.00 0.00 H +HETATM 204 X079 DPP B 1 -8.963 4.321 6.765 1.00 0.00 H +HETATM 205 X080 DPP B 1 -9.756 4.376 5.317 1.00 0.00 H +HETATM 206 X081 DPP B 1 -8.644 2.546 5.214 1.00 0.00 C +HETATM 207 X082 DPP B 1 -9.541 2.050 5.484 1.00 0.00 H +HETATM 208 X083 DPP B 1 -7.756 2.074 5.742 1.00 0.00 H +HETATM 209 X084 DPP B 1 -8.724 2.398 3.656 1.00 0.00 C +HETATM 210 X085 DPP B 1 -9.677 2.739 3.387 1.00 0.00 H +HETATM 211 X086 DPP B 1 -8.712 1.340 3.418 1.00 0.00 H +HETATM 212 X087 DPP B 1 -7.721 3.187 2.865 1.00 0.00 C +HETATM 213 X088 DPP B 1 -6.681 2.970 3.208 1.00 0.00 H +HETATM 214 X089 DPP B 1 -7.880 4.281 2.956 1.00 0.00 H +HETATM 215 X090 DPP B 1 -7.748 2.939 1.314 1.00 0.00 C +HETATM 216 X091 DPP B 1 -7.380 3.896 0.939 1.00 0.00 H +HETATM 217 X092 DPP B 1 -8.759 2.853 0.933 1.00 0.00 H +HETATM 218 X093 DPP B 1 -6.912 1.782 0.849 1.00 0.00 C +HETATM 219 X094 DPP B 1 -5.887 2.056 1.115 1.00 0.00 H +HETATM 220 X095 DPP B 1 -7.129 0.786 1.287 1.00 0.00 H +HETATM 221 X096 DPP B 1 -7.114 1.447 -0.602 1.00 0.00 C +HETATM 222 X097 DPP B 1 -7.127 2.377 -1.199 1.00 0.00 H +HETATM 223 X098 DPP B 1 -8.079 1.040 -0.703 1.00 0.00 H +HETATM 224 X099 DPP B 1 -6.066 0.471 -1.211 1.00 0.00 C +HETATM 225 X100 DPP B 1 -5.850 -0.410 -0.548 1.00 0.00 H +HETATM 226 X101 DPP B 1 -5.062 0.902 -1.311 1.00 0.00 H +HETATM 227 X102 DPP B 1 -6.569 0.163 -2.616 1.00 0.00 C +HETATM 228 X103 DPP B 1 -6.986 1.052 -3.096 1.00 0.00 H +HETATM 229 X104 DPP B 1 -7.527 -0.435 -2.516 1.00 0.00 H +HETATM 230 X105 DPP B 1 -5.697 -0.717 -3.549 1.00 0.00 C +HETATM 231 X106 DPP B 1 -6.189 -0.847 -4.500 1.00 0.00 H +HETATM 232 X107 DPP B 1 -4.872 -0.224 -3.858 1.00 0.00 H +HETATM 233 X108 DPP B 1 -5.175 -1.989 -2.928 1.00 0.00 C +HETATM 234 X109 DPP B 1 -4.486 -1.781 -2.153 1.00 0.00 H +HETATM 235 X110 DPP B 1 -4.612 -2.311 -3.748 1.00 0.00 H +HETATM 236 X111 DPP B 1 -6.169 -3.132 -2.510 1.00 0.00 C +HETATM 237 X112 DPP B 1 -7.089 -3.003 -2.921 1.00 0.00 H +HETATM 238 X113 DPP B 1 -5.839 -4.048 -2.959 1.00 0.00 H +HETATM 239 X114 DPP B 1 -6.412 -3.268 -1.008 1.00 0.00 C +HETATM 240 X115 DPP B 1 -7.150 -4.053 -0.908 1.00 0.00 H +HETATM 241 X116 DPP B 1 -6.870 -2.312 -0.664 1.00 0.00 H +HETATM 242 X117 DPP B 1 -5.216 -3.451 -0.147 1.00 0.00 C +HETATM 243 X118 DPP B 1 -4.420 -2.702 -0.207 1.00 0.00 H +HETATM 244 X119 DPP B 1 -4.740 -4.342 -0.517 1.00 0.00 H +HETATM 245 X120 DPP B 1 -5.554 -3.620 1.302 1.00 0.00 C +HETATM 246 X121 DPP B 1 -4.786 -4.111 1.796 1.00 0.00 H +HETATM 247 X122 DPP B 1 -6.420 -4.325 1.367 1.00 0.00 H +TER 248 DPP B 1 +HETATM 249 X000 DSP C 1 1.995 9.354 -5.224 1.00 0.00 C +HETATM 250 X001 DSP C 1 0.960 9.720 -5.345 1.00 0.00 H +HETATM 251 X002 DSP C 1 2.241 8.688 -6.062 1.00 0.00 H +HETATM 252 X003 DSP C 1 2.629 10.254 -5.184 1.00 0.00 H +HETATM 253 X004 DSP C 1 2.136 8.485 -3.952 1.00 0.00 C +HETATM 254 X005 DSP C 1 3.117 8.059 -4.011 1.00 0.00 H +HETATM 255 X006 DSP C 1 1.579 7.540 -4.009 1.00 0.00 H +HETATM 256 X007 DSP C 1 1.959 9.306 -2.714 1.00 0.00 C +HETATM 257 X008 DSP C 1 1.110 9.991 -2.733 1.00 0.00 H +HETATM 258 X009 DSP C 1 2.756 9.992 -2.705 1.00 0.00 H +HETATM 259 X010 DSP C 1 2.042 8.338 -1.540 1.00 0.00 C +HETATM 260 X011 DSP C 1 3.059 7.919 -1.461 1.00 0.00 H +HETATM 261 X012 DSP C 1 1.393 7.476 -1.567 1.00 0.00 H +HETATM 262 X013 DSP C 1 1.824 9.166 -0.251 1.00 0.00 C +HETATM 263 X014 DSP C 1 1.076 9.984 -0.499 1.00 0.00 H +HETATM 264 X015 DSP C 1 2.797 9.638 -0.106 1.00 0.00 H +HETATM 265 X016 DSP C 1 1.302 8.466 1.010 1.00 0.00 C +HETATM 266 X017 DSP C 1 0.874 9.219 1.669 1.00 0.00 H +HETATM 267 X018 DSP C 1 2.128 8.002 1.567 1.00 0.00 H +HETATM 268 X019 DSP C 1 0.096 7.387 0.860 1.00 0.00 C +HETATM 269 X020 DSP C 1 0.357 6.558 0.162 1.00 0.00 H +HETATM 270 X021 DSP C 1 -0.816 7.910 0.504 1.00 0.00 H +HETATM 271 X022 DSP C 1 -0.254 6.813 2.199 1.00 0.00 C +HETATM 272 X023 DSP C 1 -0.499 7.515 2.961 1.00 0.00 H +HETATM 273 X024 DSP C 1 0.695 6.453 2.618 1.00 0.00 H +HETATM 274 X025 DSP C 1 -1.299 5.742 2.126 1.00 0.00 C +HETATM 275 X026 DSP C 1 -2.338 6.081 1.928 1.00 0.00 H +HETATM 276 X027 DSP C 1 -1.454 5.377 3.135 1.00 0.00 H +HETATM 277 X028 DSP C 1 -1.043 4.491 1.308 1.00 0.00 C +HETATM 278 X029 DSP C 1 -0.040 4.157 1.481 1.00 0.00 H +HETATM 279 X030 DSP C 1 -1.093 4.906 0.277 1.00 0.00 H +HETATM 280 X031 DSP C 1 -2.045 3.365 1.518 1.00 0.00 C +HETATM 281 X032 DSP C 1 -2.082 2.903 0.539 1.00 0.00 H +HETATM 282 X033 DSP C 1 -2.999 3.700 1.820 1.00 0.00 H +HETATM 283 X034 DSP C 1 -1.555 2.250 2.534 1.00 0.00 C +HETATM 284 X035 DSP C 1 -0.810 1.712 2.025 1.00 0.00 H +HETATM 285 X036 DSP C 1 -2.331 1.528 2.756 1.00 0.00 H +HETATM 286 X037 DSP C 1 -1.127 2.835 3.878 1.00 0.00 C +HETATM 287 X038 DSP C 1 -1.855 3.559 4.200 1.00 0.00 H +HETATM 288 X039 DSP C 1 -0.216 3.397 3.630 1.00 0.00 H +HETATM 289 X040 DSP C 1 -0.740 1.861 5.009 1.00 0.00 C +HETATM 290 X041 DSP C 1 -1.319 0.925 4.964 1.00 0.00 H +HETATM 291 X042 DSP C 1 0.241 1.466 4.761 1.00 0.00 H +HETATM 292 X043 DSP C 1 -0.806 2.551 6.401 1.00 0.00 C +HETATM 293 X044 DSP C 1 -0.148 3.466 6.408 1.00 0.00 H +HETATM 294 X045 DSP C 1 -1.784 2.942 6.661 1.00 0.00 H +HETATM 295 X046 DSP C 1 -0.315 1.833 7.667 1.00 0.00 C +HETATM 296 X047 DSP C 1 0.319 2.468 8.305 1.00 0.00 H +HETATM 297 X048 DSP C 1 0.407 1.178 7.246 1.00 0.00 H +HETATM 298 X049 DSP C 1 -1.328 1.125 8.513 1.00 0.00 C +HETATM 299 X050 DSP C 1 -1.756 1.818 9.253 1.00 0.00 H +HETATM 300 X051 DSP C 1 -2.194 0.873 7.867 1.00 0.00 H +HETATM 301 X052 DSP C 1 -0.745 -0.119 9.137 1.00 0.00 C +HETATM 302 X053 DSP C 1 -0.340 -0.195 10.247 1.00 0.00 O +HETATM 303 X054 DSP C 1 -0.435 -1.131 8.217 1.00 0.00 O +HETATM 304 X055 DSP C 1 -1.121 -1.459 6.972 1.00 0.00 C +HETATM 305 X056 DSP C 1 -0.358 -2.092 6.589 1.00 0.00 H +HETATM 306 X057 DSP C 1 -1.241 -0.549 6.324 1.00 0.00 H +HETATM 307 X058 DSP C 1 -2.451 -2.234 7.059 1.00 0.00 C +HETATM 308 X059 DSP C 1 -3.344 -1.704 7.376 1.00 0.00 H +HETATM 309 X060 DSP C 1 -2.403 -3.615 7.797 1.00 0.00 C +HETATM 310 X061 DSP C 1 -2.011 -4.368 7.174 1.00 0.00 H +HETATM 311 X062 DSP C 1 -3.405 -3.997 8.031 1.00 0.00 H +HETATM 312 X063 DSP C 1 -1.596 -3.625 8.919 1.00 0.00 O +HETATM 313 X064 DSP C 1 -2.249 -3.257 10.353 1.00 0.00 P +HETATM 314 X065 DSP C 1 -0.903 -2.738 10.938 1.00 0.00 O +HETATM 315 X066 DSP C 1 -1.214 -1.829 10.904 1.00 0.00 H +HETATM 316 X067 DSP C 1 -3.072 -2.069 10.300 1.00 0.00 O +HETATM 317 X068 DSP C 1 -2.698 -4.503 10.983 1.00 0.00 O +HETATM 318 X069 DSP C 1 -2.765 -2.440 5.627 1.00 0.00 O +HETATM 319 X070 DSP C 1 -2.085 -3.223 4.787 1.00 0.00 C +HETATM 320 X071 DSP C 1 -1.180 -4.001 5.083 1.00 0.00 O +HETATM 321 X072 DSP C 1 -3.176 10.553 -0.273 1.00 0.00 C +HETATM 322 X073 DSP C 1 -3.877 11.393 -0.027 1.00 0.00 H +HETATM 323 X074 DSP C 1 -2.140 10.898 -0.352 1.00 0.00 H +HETATM 324 X075 DSP C 1 -3.132 9.861 0.565 1.00 0.00 H +HETATM 325 X076 DSP C 1 -3.479 9.831 -1.589 1.00 0.00 C +HETATM 326 X077 DSP C 1 -3.486 10.528 -2.394 1.00 0.00 H +HETATM 327 X078 DSP C 1 -4.529 9.430 -1.450 1.00 0.00 H +HETATM 328 X079 DSP C 1 -2.471 8.807 -1.880 1.00 0.00 C +HETATM 329 X080 DSP C 1 -2.482 8.054 -1.032 1.00 0.00 H +HETATM 330 X081 DSP C 1 -1.484 9.199 -1.675 1.00 0.00 H +HETATM 331 X082 DSP C 1 -2.480 8.117 -3.162 1.00 0.00 C +HETATM 332 X083 DSP C 1 -2.550 9.024 -3.851 1.00 0.00 H +HETATM 333 X084 DSP C 1 -3.449 7.570 -3.297 1.00 0.00 H +HETATM 334 X085 DSP C 1 -1.306 7.189 -3.412 1.00 0.00 C +HETATM 335 X086 DSP C 1 -0.393 7.734 -3.267 1.00 0.00 H +HETATM 336 X087 DSP C 1 -1.135 6.967 -4.509 1.00 0.00 H +HETATM 337 X088 DSP C 1 -1.183 5.970 -2.491 1.00 0.00 C +HETATM 338 X089 DSP C 1 -2.028 5.981 -1.843 1.00 0.00 H +HETATM 339 X090 DSP C 1 -0.224 6.046 -1.908 1.00 0.00 H +HETATM 340 X091 DSP C 1 -1.290 4.569 -3.122 1.00 0.00 C +HETATM 341 X092 DSP C 1 -0.393 4.458 -3.745 1.00 0.00 H +HETATM 342 X093 DSP C 1 -2.145 4.563 -3.823 1.00 0.00 H +HETATM 343 X094 DSP C 1 -1.253 3.333 -2.317 1.00 0.00 C +HETATM 344 X095 DSP C 1 -2.025 3.383 -1.544 1.00 0.00 H +HETATM 345 X096 DSP C 1 -0.250 3.322 -1.828 1.00 0.00 H +HETATM 346 X097 DSP C 1 -1.462 2.131 -3.127 1.00 0.00 C +HETATM 347 X098 DSP C 1 -0.522 1.874 -3.675 1.00 0.00 H +HETATM 348 X099 DSP C 1 -2.185 2.313 -3.958 1.00 0.00 H +HETATM 349 X100 DSP C 1 -2.138 1.025 -2.373 1.00 0.00 C +HETATM 350 X101 DSP C 1 -2.532 0.172 -2.935 1.00 0.00 H +HETATM 351 X102 DSP C 1 -3.106 1.565 -2.076 1.00 0.00 H +HETATM 352 X103 DSP C 1 -1.572 0.580 -1.000 1.00 0.00 C +HETATM 353 X104 DSP C 1 -0.922 1.288 -0.564 1.00 0.00 H +HETATM 354 X105 DSP C 1 -0.901 -0.207 -1.257 1.00 0.00 H +HETATM 355 X106 DSP C 1 -2.626 0.108 -0.037 1.00 0.00 C +HETATM 356 X107 DSP C 1 -3.431 -0.355 -0.640 1.00 0.00 H +HETATM 357 X108 DSP C 1 -3.072 0.940 0.489 1.00 0.00 H +HETATM 358 X109 DSP C 1 -2.319 -1.033 0.867 1.00 0.00 C +HETATM 359 X110 DSP C 1 -3.263 -1.386 1.326 1.00 0.00 H +HETATM 360 X111 DSP C 1 -1.658 -0.721 1.661 1.00 0.00 H +HETATM 361 X112 DSP C 1 -1.822 -2.271 0.158 1.00 0.00 C +HETATM 362 X113 DSP C 1 -0.805 -1.901 -0.124 1.00 0.00 H +HETATM 363 X114 DSP C 1 -2.403 -2.407 -0.755 1.00 0.00 H +HETATM 364 X115 DSP C 1 -1.820 -3.630 0.947 1.00 0.00 C +HETATM 365 X116 DSP C 1 -1.162 -4.310 0.386 1.00 0.00 H +HETATM 366 X117 DSP C 1 -2.733 -4.140 0.819 1.00 0.00 H +HETATM 367 X118 DSP C 1 -1.510 -3.652 2.423 1.00 0.00 C +HETATM 368 X119 DSP C 1 -0.580 -3.156 2.511 1.00 0.00 H +HETATM 369 X120 DSP C 1 -1.220 -4.675 2.710 1.00 0.00 H +HETATM 370 X121 DSP C 1 -2.524 -3.129 3.382 1.00 0.00 C +HETATM 371 X122 DSP C 1 -2.866 -2.185 3.195 1.00 0.00 H +HETATM 372 X123 DSP C 1 -3.372 -3.835 3.324 1.00 0.00 H +TER 373 DSP C 1 +HETATM 374 X000 DSP D 1 1.587 1.962 -9.672 1.00 0.00 C +HETATM 375 X001 DSP D 1 1.895 1.100 -10.228 1.00 0.00 H +HETATM 376 X002 DSP D 1 1.389 2.711 -10.397 1.00 0.00 H +HETATM 377 X003 DSP D 1 0.702 1.683 -9.071 1.00 0.00 H +HETATM 378 X004 DSP D 1 2.861 2.417 -8.898 1.00 0.00 C +HETATM 379 X005 DSP D 1 3.758 2.484 -9.489 1.00 0.00 H +HETATM 380 X006 DSP D 1 3.167 1.546 -8.287 1.00 0.00 H +HETATM 381 X007 DSP D 1 2.592 3.617 -7.892 1.00 0.00 C +HETATM 382 X008 DSP D 1 1.880 3.205 -7.119 1.00 0.00 H +HETATM 383 X009 DSP D 1 1.964 4.405 -8.295 1.00 0.00 H +HETATM 384 X010 DSP D 1 3.883 4.145 -7.323 1.00 0.00 C +HETATM 385 X011 DSP D 1 4.458 4.507 -8.181 1.00 0.00 H +HETATM 386 X012 DSP D 1 4.454 3.344 -6.951 1.00 0.00 H +HETATM 387 X013 DSP D 1 3.715 5.338 -6.292 1.00 0.00 C +HETATM 388 X014 DSP D 1 2.973 6.125 -6.553 1.00 0.00 H +HETATM 389 X015 DSP D 1 4.695 5.891 -6.296 1.00 0.00 H +HETATM 390 X016 DSP D 1 3.617 5.047 -4.807 1.00 0.00 C +HETATM 391 X017 DSP D 1 3.743 5.964 -4.228 1.00 0.00 H +HETATM 392 X018 DSP D 1 4.568 4.487 -4.583 1.00 0.00 H +HETATM 393 X019 DSP D 1 2.254 4.512 -4.322 1.00 0.00 C +HETATM 394 X020 DSP D 1 1.492 4.481 -5.149 1.00 0.00 H +HETATM 395 X021 DSP D 1 1.890 5.178 -3.527 1.00 0.00 H +HETATM 396 X022 DSP D 1 2.251 3.131 -3.686 1.00 0.00 C +HETATM 397 X023 DSP D 1 1.269 2.997 -3.402 1.00 0.00 H +HETATM 398 X024 DSP D 1 2.802 3.281 -2.756 1.00 0.00 H +HETATM 399 X025 DSP D 1 2.851 2.016 -4.516 1.00 0.00 C +HETATM 400 X026 DSP D 1 3.811 1.638 -4.102 1.00 0.00 H +HETATM 401 X027 DSP D 1 3.122 2.336 -5.518 1.00 0.00 H +HETATM 402 X028 DSP D 1 1.882 0.911 -4.699 1.00 0.00 C +HETATM 403 X029 DSP D 1 2.300 0.270 -5.422 1.00 0.00 H +HETATM 404 X030 DSP D 1 0.973 1.354 -5.237 1.00 0.00 H +HETATM 405 X031 DSP D 1 1.639 0.072 -3.465 1.00 0.00 C +HETATM 406 X032 DSP D 1 1.278 0.763 -2.716 1.00 0.00 H +HETATM 407 X033 DSP D 1 2.603 -0.315 -3.114 1.00 0.00 H +HETATM 408 X034 DSP D 1 0.703 -1.110 -3.667 1.00 0.00 C +HETATM 409 X035 DSP D 1 0.881 -1.658 -4.616 1.00 0.00 H +HETATM 410 X036 DSP D 1 -0.300 -0.658 -3.777 1.00 0.00 H +HETATM 411 X037 DSP D 1 0.594 -2.016 -2.434 1.00 0.00 C +HETATM 412 X038 DSP D 1 -0.481 -2.105 -2.048 1.00 0.00 H +HETATM 413 X039 DSP D 1 1.156 -1.554 -1.655 1.00 0.00 H +HETATM 414 X040 DSP D 1 1.112 -3.339 -2.682 1.00 0.00 C +HETATM 415 X041 DSP D 1 0.597 -3.898 -3.452 1.00 0.00 H +HETATM 416 X042 DSP D 1 2.078 -3.370 -3.135 1.00 0.00 H +HETATM 417 X043 DSP D 1 1.153 -4.083 -1.373 1.00 0.00 C +HETATM 418 X044 DSP D 1 0.194 -3.989 -0.979 1.00 0.00 H +HETATM 419 X045 DSP D 1 2.012 -3.729 -0.777 1.00 0.00 H +HETATM 420 X046 DSP D 1 1.423 -5.531 -1.619 1.00 0.00 C +HETATM 421 X047 DSP D 1 0.558 -5.923 -2.118 1.00 0.00 H +HETATM 422 X048 DSP D 1 1.399 -6.084 -0.724 1.00 0.00 H +HETATM 423 X049 DSP D 1 2.697 -5.851 -2.337 1.00 0.00 C +HETATM 424 X050 DSP D 1 2.580 -5.869 -3.416 1.00 0.00 H +HETATM 425 X051 DSP D 1 3.400 -4.949 -2.240 1.00 0.00 H +HETATM 426 X052 DSP D 1 3.340 -7.044 -1.777 1.00 0.00 C +HETATM 427 X053 DSP D 1 3.908 -7.097 -0.708 1.00 0.00 O +HETATM 428 X054 DSP D 1 3.521 -8.116 -2.598 1.00 0.00 O +HETATM 429 X055 DSP D 1 2.828 -8.378 -3.870 1.00 0.00 C +HETATM 430 X056 DSP D 1 3.192 -9.318 -4.246 1.00 0.00 H +HETATM 431 X057 DSP D 1 2.984 -7.712 -4.707 1.00 0.00 H +HETATM 432 X058 DSP D 1 1.310 -8.502 -3.594 1.00 0.00 C +HETATM 433 X059 DSP D 1 0.790 -7.546 -3.748 1.00 0.00 H +HETATM 434 X060 DSP D 1 0.921 -9.139 -2.261 1.00 0.00 C +HETATM 435 X061 DSP D 1 0.286 -10.019 -2.437 1.00 0.00 H +HETATM 436 X062 DSP D 1 1.739 -9.421 -1.664 1.00 0.00 H +HETATM 437 X063 DSP D 1 0.218 -8.233 -1.558 1.00 0.00 O +HETATM 438 X064 DSP D 1 -0.136 -8.555 -0.053 1.00 0.00 P +HETATM 439 X065 DSP D 1 1.326 -8.550 0.628 1.00 0.00 O +HETATM 440 X066 DSP D 1 1.516 -8.299 2.003 1.00 0.00 C +HETATM 441 X067 DSP D 1 2.541 -8.630 2.151 1.00 0.00 H +HETATM 442 X068 DSP D 1 0.894 -8.869 2.657 1.00 0.00 H +HETATM 443 X069 DSP D 1 1.251 -6.831 2.251 1.00 0.00 C +HETATM 444 X070 DSP D 1 0.173 -6.721 2.127 1.00 0.00 H +HETATM 445 X071 DSP D 1 1.759 -6.178 1.542 1.00 0.00 H +HETATM 446 X072 DSP D 1 1.547 -6.369 3.688 1.00 0.00 N +HETATM 447 X073 DSP D 1 2.992 -6.612 4.017 1.00 0.00 C +HETATM 448 X074 DSP D 1 3.687 -6.115 3.275 1.00 0.00 H +HETATM 449 X075 DSP D 1 3.168 -7.698 3.999 1.00 0.00 H +HETATM 450 X076 DSP D 1 3.173 -6.113 4.979 1.00 0.00 H +HETATM 451 X077 DSP D 1 1.287 -4.910 3.628 1.00 0.00 C +HETATM 452 X078 DSP D 1 1.758 -4.445 4.550 1.00 0.00 H +HETATM 453 X079 DSP D 1 0.206 -4.730 3.880 1.00 0.00 H +HETATM 454 X080 DSP D 1 1.620 -4.363 2.736 1.00 0.00 H +HETATM 455 X081 DSP D 1 0.622 -6.981 4.694 1.00 0.00 C +HETATM 456 X082 DSP D 1 0.719 -6.566 5.717 1.00 0.00 H +HETATM 457 X083 DSP D 1 0.844 -8.074 4.678 1.00 0.00 H +HETATM 458 X084 DSP D 1 -0.393 -6.819 4.302 1.00 0.00 H +HETATM 459 X085 DSP D 1 -0.774 -9.886 0.243 1.00 0.00 O +HETATM 460 X086 DSP D 1 -0.803 -7.359 0.379 1.00 0.00 O +HETATM 461 X087 DSP D 1 1.011 -9.473 -4.601 1.00 0.00 O +HETATM 462 X088 DSP D 1 -0.169 -9.471 -5.230 1.00 0.00 C +HETATM 463 X089 DSP D 1 -0.381 -10.282 -6.094 1.00 0.00 O +HETATM 464 X090 DSP D 1 -3.835 -6.617 -3.223 1.00 0.00 C +HETATM 465 X091 DSP D 1 -3.822 -7.714 -3.032 1.00 0.00 H +HETATM 466 X092 DSP D 1 -3.774 -6.426 -4.291 1.00 0.00 H +HETATM 467 X093 DSP D 1 -4.772 -6.186 -2.945 1.00 0.00 H +HETATM 468 X094 DSP D 1 -2.602 -5.939 -2.474 1.00 0.00 C +HETATM 469 X095 DSP D 1 -2.830 -6.068 -1.419 1.00 0.00 H +HETATM 470 X096 DSP D 1 -1.723 -6.499 -2.677 1.00 0.00 H +HETATM 471 X097 DSP D 1 -2.357 -4.515 -2.894 1.00 0.00 C +HETATM 472 X098 DSP D 1 -1.319 -4.526 -2.623 1.00 0.00 H +HETATM 473 X099 DSP D 1 -2.959 -3.764 -2.329 1.00 0.00 H +HETATM 474 X100 DSP D 1 -2.524 -4.175 -4.416 1.00 0.00 C +HETATM 475 X101 DSP D 1 -3.429 -4.436 -4.828 1.00 0.00 H +HETATM 476 X102 DSP D 1 -1.826 -4.770 -4.949 1.00 0.00 H +HETATM 477 X103 DSP D 1 -2.219 -2.649 -4.686 1.00 0.00 C +HETATM 478 X104 DSP D 1 -1.111 -2.618 -4.702 1.00 0.00 H +HETATM 479 X105 DSP D 1 -2.461 -1.935 -3.924 1.00 0.00 H +HETATM 480 X106 DSP D 1 -2.910 -2.032 -6.004 1.00 0.00 C +HETATM 481 X107 DSP D 1 -2.647 -2.661 -6.861 1.00 0.00 H +HETATM 482 X108 DSP D 1 -3.994 -1.965 -5.936 1.00 0.00 H +HETATM 483 X109 DSP D 1 -2.355 -0.650 -6.142 1.00 0.00 C +HETATM 484 X110 DSP D 1 -1.313 -0.507 -5.874 1.00 0.00 H +HETATM 485 X111 DSP D 1 -2.902 -0.039 -5.468 1.00 0.00 H +HETATM 486 X112 DSP D 1 -2.449 -0.147 -7.571 1.00 0.00 C +HETATM 487 X113 DSP D 1 -3.508 -0.177 -7.963 1.00 0.00 H +HETATM 488 X114 DSP D 1 -2.401 0.943 -7.705 1.00 0.00 H +HETATM 489 X115 DSP D 1 -1.561 -0.941 -8.625 1.00 0.00 C +HETATM 490 X116 DSP D 1 -1.750 -0.366 -9.491 1.00 0.00 H +HETATM 491 X117 DSP D 1 -1.971 -1.881 -8.965 1.00 0.00 H +HETATM 492 X118 DSP D 1 -0.066 -0.950 -8.254 1.00 0.00 C +HETATM 493 X119 DSP D 1 0.647 -0.707 -9.042 1.00 0.00 H +HETATM 494 X120 DSP D 1 -0.001 -0.158 -7.512 1.00 0.00 H +HETATM 495 X121 DSP D 1 0.530 -2.203 -7.537 1.00 0.00 C +HETATM 496 X122 DSP D 1 -0.042 -2.357 -6.595 1.00 0.00 H +HETATM 497 X123 DSP D 1 1.601 -1.902 -7.334 1.00 0.00 H +HETATM 498 X124 DSP D 1 0.490 -3.501 -8.312 1.00 0.00 C +HETATM 499 X125 DSP D 1 1.178 -3.416 -9.193 1.00 0.00 H +HETATM 500 X126 DSP D 1 -0.467 -3.600 -8.842 1.00 0.00 H +HETATM 501 X127 DSP D 1 0.817 -4.623 -7.409 1.00 0.00 C +HETATM 502 X128 DSP D 1 1.274 -4.200 -6.550 1.00 0.00 H +HETATM 503 X129 DSP D 1 1.521 -5.243 -7.966 1.00 0.00 H +HETATM 504 X130 DSP D 1 -0.351 -5.510 -7.142 1.00 0.00 C +HETATM 505 X131 DSP D 1 -0.443 -6.167 -8.037 1.00 0.00 H +HETATM 506 X132 DSP D 1 -1.231 -4.883 -7.006 1.00 0.00 H +HETATM 507 X133 DSP D 1 -0.183 -6.343 -5.983 1.00 0.00 C +HETATM 508 X134 DSP D 1 0.014 -5.762 -5.124 1.00 0.00 H +HETATM 509 X135 DSP D 1 0.702 -6.941 -6.152 1.00 0.00 H +HETATM 510 X136 DSP D 1 -1.316 -7.363 -5.879 1.00 0.00 C +HETATM 511 X137 DSP D 1 -1.407 -7.876 -6.796 1.00 0.00 H +HETATM 512 X138 DSP D 1 -2.237 -6.782 -5.823 1.00 0.00 H +HETATM 513 X139 DSP D 1 -1.251 -8.487 -4.846 1.00 0.00 C +HETATM 514 X140 DSP D 1 -1.182 -8.228 -3.826 1.00 0.00 H +HETATM 515 X141 DSP D 1 -2.162 -9.138 -4.845 1.00 0.00 H +TER 516 DSP D 1 +HETATM 517 X000 DSP E 1 6.827 -6.575 -4.319 1.00 0.00 C +HETATM 518 X001 DSP E 1 7.357 -5.805 -3.674 1.00 0.00 H +HETATM 519 X002 DSP E 1 7.642 -6.948 -4.961 1.00 0.00 H +HETATM 520 X003 DSP E 1 6.483 -7.295 -3.577 1.00 0.00 H +HETATM 521 X004 DSP E 1 5.731 -6.157 -5.250 1.00 0.00 C +HETATM 522 X005 DSP E 1 4.984 -5.733 -4.702 1.00 0.00 H +HETATM 523 X006 DSP E 1 5.379 -7.067 -5.749 1.00 0.00 H +HETATM 524 X007 DSP E 1 6.127 -5.145 -6.261 1.00 0.00 C +HETATM 525 X008 DSP E 1 7.119 -5.517 -6.555 1.00 0.00 H +HETATM 526 X009 DSP E 1 6.334 -4.156 -5.804 1.00 0.00 H +HETATM 527 X010 DSP E 1 5.142 -4.997 -7.485 1.00 0.00 C +HETATM 528 X011 DSP E 1 4.146 -5.096 -7.205 1.00 0.00 H +HETATM 529 X012 DSP E 1 5.246 -5.847 -8.096 1.00 0.00 H +HETATM 530 X013 DSP E 1 5.234 -3.627 -8.148 1.00 0.00 C +HETATM 531 X014 DSP E 1 5.340 -3.797 -9.202 1.00 0.00 H +HETATM 532 X015 DSP E 1 6.065 -3.052 -7.753 1.00 0.00 H +HETATM 533 X016 DSP E 1 3.953 -2.798 -7.995 1.00 0.00 C +HETATM 534 X017 DSP E 1 3.173 -3.307 -7.363 1.00 0.00 H +HETATM 535 X018 DSP E 1 3.501 -2.649 -8.968 1.00 0.00 H +HETATM 536 X019 DSP E 1 4.181 -1.512 -7.419 1.00 0.00 C +HETATM 537 X020 DSP E 1 3.231 -0.988 -7.340 1.00 0.00 H +HETATM 538 X021 DSP E 1 4.862 -0.986 -8.096 1.00 0.00 H +HETATM 539 X022 DSP E 1 4.868 -1.472 -6.077 1.00 0.00 C +HETATM 540 X023 DSP E 1 4.914 -0.470 -5.680 1.00 0.00 H +HETATM 541 X024 DSP E 1 5.951 -1.710 -6.155 1.00 0.00 H +HETATM 542 X025 DSP E 1 4.203 -2.372 -5.007 1.00 0.00 C +HETATM 543 X026 DSP E 1 4.057 -3.381 -5.372 1.00 0.00 H +HETATM 544 X027 DSP E 1 3.212 -2.049 -4.663 1.00 0.00 H +HETATM 545 X028 DSP E 1 5.077 -2.692 -3.783 1.00 0.00 C +HETATM 546 X029 DSP E 1 6.137 -2.775 -4.036 1.00 0.00 H +HETATM 547 X030 DSP E 1 4.977 -3.765 -3.521 1.00 0.00 H +HETATM 548 X031 DSP E 1 4.693 -1.950 -2.492 1.00 0.00 C +HETATM 549 X032 DSP E 1 5.204 -2.475 -1.591 1.00 0.00 H +HETATM 550 X033 DSP E 1 3.625 -2.008 -2.254 1.00 0.00 H +HETATM 551 X034 DSP E 1 5.113 -0.467 -2.496 1.00 0.00 C +HETATM 552 X035 DSP E 1 6.176 -0.448 -2.561 1.00 0.00 H +HETATM 553 X036 DSP E 1 4.815 0.009 -3.472 1.00 0.00 H +HETATM 554 X037 DSP E 1 4.876 0.348 -1.214 1.00 0.00 C +HETATM 555 X038 DSP E 1 3.885 0.295 -0.767 1.00 0.00 H +HETATM 556 X039 DSP E 1 4.852 1.375 -1.486 1.00 0.00 H +HETATM 557 X040 DSP E 1 6.035 0.161 -0.181 1.00 0.00 C +HETATM 558 X041 DSP E 1 6.217 -0.907 -0.123 1.00 0.00 H +HETATM 559 X042 DSP E 1 7.107 0.645 -0.436 1.00 0.00 H +HETATM 560 X043 DSP E 1 5.558 0.646 1.210 1.00 0.00 C +HETATM 561 X044 DSP E 1 4.502 0.388 1.287 1.00 0.00 H +HETATM 562 X045 DSP E 1 5.679 1.705 1.297 1.00 0.00 H +HETATM 563 X046 DSP E 1 6.486 0.063 2.337 1.00 0.00 C +HETATM 564 X047 DSP E 1 6.250 0.688 3.244 1.00 0.00 H +HETATM 565 X048 DSP E 1 7.456 0.363 2.110 1.00 0.00 H +HETATM 566 X049 DSP E 1 6.658 -1.439 2.484 1.00 0.00 C +HETATM 567 X050 DSP E 1 6.439 -2.001 1.524 1.00 0.00 H +HETATM 568 X051 DSP E 1 7.644 -1.661 2.515 1.00 0.00 H +HETATM 569 X052 DSP E 1 5.889 -2.158 3.494 1.00 0.00 C +HETATM 570 X053 DSP E 1 4.868 -1.702 3.902 1.00 0.00 O +HETATM 571 X054 DSP E 1 6.537 -3.260 3.960 1.00 0.00 O +HETATM 572 X055 DSP E 1 5.997 -3.874 5.144 1.00 0.00 C +HETATM 573 X056 DSP E 1 6.561 -3.540 5.968 1.00 0.00 H +HETATM 574 X057 DSP E 1 4.953 -3.558 5.286 1.00 0.00 H +HETATM 575 X058 DSP E 1 5.981 -5.363 5.125 1.00 0.00 C +HETATM 576 X059 DSP E 1 5.108 -5.571 4.528 1.00 0.00 H +HETATM 577 X060 DSP E 1 5.966 -6.146 6.421 1.00 0.00 C +HETATM 578 X061 DSP E 1 6.628 -5.619 7.118 1.00 0.00 H +HETATM 579 X062 DSP E 1 6.309 -7.172 6.236 1.00 0.00 H +HETATM 580 X063 DSP E 1 4.598 -6.351 6.887 1.00 0.00 O +HETATM 581 X064 DSP E 1 3.841 -5.261 7.783 1.00 0.00 P +HETATM 582 X065 DSP E 1 2.366 -5.284 7.273 1.00 0.00 O +HETATM 583 X066 DSP E 1 1.583 -4.143 7.448 1.00 0.00 C +HETATM 584 X067 DSP E 1 1.987 -3.318 6.891 1.00 0.00 H +HETATM 585 X068 DSP E 1 0.600 -4.346 7.106 1.00 0.00 H +HETATM 586 X069 DSP E 1 1.348 -3.667 8.848 1.00 0.00 C +HETATM 587 X070 DSP E 1 0.955 -4.541 9.447 1.00 0.00 H +HETATM 588 X071 DSP E 1 0.561 -2.872 8.847 1.00 0.00 H +HETATM 589 X072 DSP E 1 2.561 -3.137 9.505 1.00 0.00 N +HETATM 590 X073 DSP E 1 3.112 -3.940 9.920 1.00 0.00 H +HETATM 591 X074 DSP E 1 3.266 -2.862 8.774 1.00 0.00 H +HETATM 592 X075 DSP E 1 2.490 -2.505 10.373 1.00 0.00 H +HETATM 593 X076 DSP E 1 4.374 -3.945 7.493 1.00 0.00 O +HETATM 594 X077 DSP E 1 3.823 -5.760 9.188 1.00 0.00 O +HETATM 595 X078 DSP E 1 7.069 -5.814 4.320 1.00 0.00 O +HETATM 596 X079 DSP E 1 7.052 -6.974 3.681 1.00 0.00 C +HETATM 597 X080 DSP E 1 6.101 -7.714 3.526 1.00 0.00 O +HETATM 598 X081 DSP E 1 0.819 6.069 6.805 1.00 0.00 C +HETATM 599 X082 DSP E 1 0.483 7.113 7.057 1.00 0.00 H +HETATM 600 X083 DSP E 1 1.853 6.132 7.289 1.00 0.00 H +HETATM 601 X084 DSP E 1 0.240 5.340 7.464 1.00 0.00 H +HETATM 602 X085 DSP E 1 0.897 5.644 5.362 1.00 0.00 C +HETATM 603 X086 DSP E 1 1.000 6.603 4.841 1.00 0.00 H +HETATM 604 X087 DSP E 1 -0.060 5.291 4.990 1.00 0.00 H +HETATM 605 X088 DSP E 1 2.004 4.572 5.062 1.00 0.00 C +HETATM 606 X089 DSP E 1 1.591 3.699 5.492 1.00 0.00 H +HETATM 607 X090 DSP E 1 2.793 4.689 5.763 1.00 0.00 H +HETATM 608 X091 DSP E 1 2.401 4.243 3.612 1.00 0.00 C +HETATM 609 X092 DSP E 1 3.080 4.888 3.125 1.00 0.00 H +HETATM 610 X093 DSP E 1 1.533 4.446 3.050 1.00 0.00 H +HETATM 611 X094 DSP E 1 2.937 2.828 3.267 1.00 0.00 C +HETATM 612 X095 DSP E 1 2.725 2.294 4.188 1.00 0.00 H +HETATM 613 X096 DSP E 1 4.009 2.807 3.010 1.00 0.00 H +HETATM 614 X097 DSP E 1 2.100 2.076 2.178 1.00 0.00 C +HETATM 615 X098 DSP E 1 2.438 2.194 1.170 1.00 0.00 H +HETATM 616 X099 DSP E 1 1.117 2.476 2.226 1.00 0.00 H +HETATM 617 X100 DSP E 1 2.115 0.553 2.463 1.00 0.00 C +HETATM 618 X101 DSP E 1 1.500 0.327 3.343 1.00 0.00 H +HETATM 619 X102 DSP E 1 3.073 0.279 2.879 1.00 0.00 H +HETATM 620 X103 DSP E 1 1.579 -0.362 1.387 1.00 0.00 C +HETATM 621 X104 DSP E 1 1.891 -0.015 0.402 1.00 0.00 H +HETATM 622 X105 DSP E 1 0.524 -0.205 1.426 1.00 0.00 H +HETATM 623 X106 DSP E 1 1.864 -1.878 1.629 1.00 0.00 C +HETATM 624 X107 DSP E 1 1.138 -2.523 1.125 1.00 0.00 H +HETATM 625 X108 DSP E 1 1.626 -2.157 2.706 1.00 0.00 H +HETATM 626 X109 DSP E 1 3.242 -2.288 1.133 1.00 0.00 C +HETATM 627 X110 DSP E 1 3.948 -1.637 1.655 1.00 0.00 H +HETATM 628 X111 DSP E 1 3.314 -2.090 0.036 1.00 0.00 H +HETATM 629 X112 DSP E 1 3.668 -3.749 1.374 1.00 0.00 C +HETATM 630 X113 DSP E 1 2.908 -4.485 1.171 1.00 0.00 H +HETATM 631 X114 DSP E 1 3.953 -3.868 2.447 1.00 0.00 H +HETATM 632 X115 DSP E 1 4.815 -4.285 0.582 1.00 0.00 C +HETATM 633 X116 DSP E 1 5.527 -3.411 0.505 1.00 0.00 H +HETATM 634 X117 DSP E 1 4.578 -4.357 -0.464 1.00 0.00 H +HETATM 635 X118 DSP E 1 5.722 -5.432 1.118 1.00 0.00 C +HETATM 636 X119 DSP E 1 5.210 -6.424 1.124 1.00 0.00 H +HETATM 637 X120 DSP E 1 6.010 -5.213 2.099 1.00 0.00 H +HETATM 638 X121 DSP E 1 6.978 -5.583 0.239 1.00 0.00 C +HETATM 639 X122 DSP E 1 7.173 -4.636 -0.239 1.00 0.00 H +HETATM 640 X123 DSP E 1 6.774 -6.207 -0.690 1.00 0.00 H +HETATM 641 X124 DSP E 1 8.283 -6.003 0.903 1.00 0.00 C +HETATM 642 X125 DSP E 1 8.475 -5.260 1.656 1.00 0.00 H +HETATM 643 X126 DSP E 1 9.041 -5.874 0.143 1.00 0.00 H +HETATM 644 X127 DSP E 1 8.357 -7.393 1.583 1.00 0.00 C +HETATM 645 X128 DSP E 1 9.222 -8.047 1.291 1.00 0.00 H +HETATM 646 X129 DSP E 1 7.437 -7.936 1.187 1.00 0.00 H +HETATM 647 X130 DSP E 1 8.355 -7.351 3.120 1.00 0.00 C +HETATM 648 X131 DSP E 1 8.572 -8.358 3.489 1.00 0.00 H +HETATM 649 X132 DSP E 1 9.148 -6.669 3.414 1.00 0.00 H +TER 650 DSP E 1 +HETATM 651 X000 DSP F 1 8.564 5.402 -6.500 1.00 0.00 C +HETATM 652 X001 DSP F 1 7.801 6.079 -6.158 1.00 0.00 H +HETATM 653 X002 DSP F 1 8.096 4.438 -6.802 1.00 0.00 H +HETATM 654 X003 DSP F 1 9.091 5.966 -7.335 1.00 0.00 H +HETATM 655 X004 DSP F 1 9.319 5.086 -5.193 1.00 0.00 C +HETATM 656 X005 DSP F 1 8.641 4.604 -4.475 1.00 0.00 H +HETATM 657 X006 DSP F 1 9.510 6.085 -4.790 1.00 0.00 H +HETATM 658 X007 DSP F 1 10.639 4.375 -5.332 1.00 0.00 C +HETATM 659 X008 DSP F 1 11.339 4.933 -5.899 1.00 0.00 H +HETATM 660 X009 DSP F 1 10.593 3.417 -5.854 1.00 0.00 H +HETATM 661 X010 DSP F 1 11.395 4.106 -4.038 1.00 0.00 C +HETATM 662 X011 DSP F 1 11.181 4.945 -3.316 1.00 0.00 H +HETATM 663 X012 DSP F 1 12.477 4.283 -4.093 1.00 0.00 H +HETATM 664 X013 DSP F 1 11.107 2.793 -3.287 1.00 0.00 C +HETATM 665 X014 DSP F 1 11.941 2.045 -3.523 1.00 0.00 H +HETATM 666 X015 DSP F 1 10.229 2.242 -3.718 1.00 0.00 H +HETATM 667 X016 DSP F 1 10.824 3.042 -1.812 1.00 0.00 C +HETATM 668 X017 DSP F 1 10.092 3.819 -1.679 1.00 0.00 H +HETATM 669 X018 DSP F 1 11.728 3.421 -1.322 1.00 0.00 H +HETATM 670 X019 DSP F 1 10.215 1.818 -1.083 1.00 0.00 C +HETATM 671 X020 DSP F 1 10.971 0.993 -1.102 1.00 0.00 H +HETATM 672 X021 DSP F 1 9.393 1.420 -1.648 1.00 0.00 H +HETATM 673 X022 DSP F 1 9.926 2.144 0.345 1.00 0.00 C +HETATM 674 X023 DSP F 1 10.822 2.533 0.812 1.00 0.00 H +HETATM 675 X024 DSP F 1 9.806 1.212 0.864 1.00 0.00 H +HETATM 676 X025 DSP F 1 8.724 3.092 0.576 1.00 0.00 C +HETATM 677 X026 DSP F 1 7.764 2.781 0.187 1.00 0.00 H +HETATM 678 X027 DSP F 1 8.851 4.056 0.149 1.00 0.00 H +HETATM 679 X028 DSP F 1 8.645 3.336 2.101 1.00 0.00 C +HETATM 680 X029 DSP F 1 9.586 3.888 2.349 1.00 0.00 H +HETATM 681 X030 DSP F 1 8.641 2.438 2.652 1.00 0.00 H +HETATM 682 X031 DSP F 1 7.421 4.097 2.524 1.00 0.00 C +HETATM 683 X032 DSP F 1 6.627 3.450 2.240 1.00 0.00 H +HETATM 684 X033 DSP F 1 7.487 5.017 1.862 1.00 0.00 H +HETATM 685 X034 DSP F 1 7.335 4.482 4.003 1.00 0.00 C +HETATM 686 X035 DSP F 1 8.124 5.205 4.362 1.00 0.00 H +HETATM 687 X036 DSP F 1 7.610 3.562 4.591 1.00 0.00 H +HETATM 688 X037 DSP F 1 5.953 4.992 4.370 1.00 0.00 C +HETATM 689 X038 DSP F 1 5.167 4.592 3.730 1.00 0.00 H +HETATM 690 X039 DSP F 1 5.958 6.060 4.132 1.00 0.00 H +HETATM 691 X040 DSP F 1 5.592 4.923 5.869 1.00 0.00 C +HETATM 692 X041 DSP F 1 6.306 5.484 6.496 1.00 0.00 H +HETATM 693 X042 DSP F 1 4.700 5.499 6.096 1.00 0.00 H +HETATM 694 X043 DSP F 1 5.309 3.441 6.229 1.00 0.00 C +HETATM 695 X044 DSP F 1 5.879 2.708 5.680 1.00 0.00 H +HETATM 696 X045 DSP F 1 4.234 3.239 5.898 1.00 0.00 H +HETATM 697 X046 DSP F 1 5.414 3.233 7.723 1.00 0.00 C +HETATM 698 X047 DSP F 1 5.132 2.265 8.054 1.00 0.00 H +HETATM 699 X048 DSP F 1 4.620 3.786 8.252 1.00 0.00 H +HETATM 700 X049 DSP F 1 6.793 3.536 8.398 1.00 0.00 C +HETATM 701 X050 DSP F 1 6.992 4.614 8.466 1.00 0.00 H +HETATM 702 X051 DSP F 1 6.798 3.288 9.452 1.00 0.00 H +HETATM 703 X052 DSP F 1 7.884 2.891 7.725 1.00 0.00 C +HETATM 704 X053 DSP F 1 8.965 3.348 7.554 1.00 0.00 O +HETATM 705 X054 DSP F 1 7.552 1.615 7.392 1.00 0.00 O +HETATM 706 X055 DSP F 1 8.432 0.583 6.843 1.00 0.00 C +HETATM 707 X056 DSP F 1 9.225 0.408 7.605 1.00 0.00 H +HETATM 708 X057 DSP F 1 8.963 0.975 5.964 1.00 0.00 H +HETATM 709 X058 DSP F 1 7.509 -0.687 6.517 1.00 0.00 C +HETATM 710 X059 DSP F 1 6.731 -0.539 5.715 1.00 0.00 H +HETATM 711 X060 DSP F 1 6.854 -1.219 7.794 1.00 0.00 C +HETATM 712 X061 DSP F 1 7.538 -1.295 8.614 1.00 0.00 H +HETATM 713 X062 DSP F 1 6.281 -2.136 7.614 1.00 0.00 H +HETATM 714 X063 DSP F 1 5.974 -0.242 8.273 1.00 0.00 O +HETATM 715 X064 DSP F 1 5.054 -0.448 9.603 1.00 0.00 P +HETATM 716 X065 DSP F 1 3.666 -0.767 9.008 1.00 0.00 O +HETATM 717 X066 DSP F 1 3.028 0.087 8.094 1.00 0.00 C +HETATM 718 X067 DSP F 1 3.255 1.143 8.240 1.00 0.00 H +HETATM 719 X068 DSP F 1 1.991 -0.133 8.228 1.00 0.00 H +HETATM 720 X069 DSP F 1 3.428 -0.493 6.713 1.00 0.00 C +HETATM 721 X070 DSP F 1 3.888 -1.451 6.881 1.00 0.00 H +HETATM 722 X071 DSP F 1 4.353 0.329 6.055 1.00 0.00 O +HETATM 723 X072 DSP F 1 5.035 0.579 6.725 1.00 0.00 H +HETATM 724 X073 DSP F 1 2.173 -0.524 5.813 1.00 0.00 C +HETATM 725 X074 DSP F 1 1.351 -0.857 6.481 1.00 0.00 H +HETATM 726 X075 DSP F 1 1.845 0.468 5.369 1.00 0.00 H +HETATM 727 X076 DSP F 1 4.903 0.857 10.274 1.00 0.00 O +HETATM 728 X077 DSP F 1 5.474 -1.702 10.289 1.00 0.00 O +HETATM 729 X078 DSP F 1 8.473 -1.692 6.047 1.00 0.00 O +HETATM 730 X079 DSP F 1 9.023 -1.532 4.837 1.00 0.00 C +HETATM 731 X080 DSP F 1 9.060 -0.526 4.169 1.00 0.00 O +HETATM 732 X081 DSP F 1 2.285 -1.508 4.821 1.00 0.00 O +HETATM 733 X082 DSP F 1 3.105 -1.367 4.333 1.00 0.00 H +HETATM 734 X083 DSP F 1 3.354 4.981 -0.205 1.00 0.00 C +HETATM 735 X084 DSP F 1 2.937 5.846 0.204 1.00 0.00 H +HETATM 736 X085 DSP F 1 3.491 4.202 0.561 1.00 0.00 H +HETATM 737 X086 DSP F 1 2.646 4.641 -0.971 1.00 0.00 H +HETATM 738 X087 DSP F 1 4.718 5.177 -0.832 1.00 0.00 C +HETATM 739 X088 DSP F 1 4.761 5.901 -1.594 1.00 0.00 H +HETATM 740 X089 DSP F 1 5.424 5.587 -0.067 1.00 0.00 H +HETATM 741 X090 DSP F 1 5.335 3.833 -1.315 1.00 0.00 C +HETATM 742 X091 DSP F 1 4.634 3.272 -1.838 1.00 0.00 H +HETATM 743 X092 DSP F 1 5.640 3.229 -0.430 1.00 0.00 H +HETATM 744 X093 DSP F 1 6.593 4.169 -2.156 1.00 0.00 C +HETATM 745 X094 DSP F 1 7.290 4.494 -1.342 1.00 0.00 H +HETATM 746 X095 DSP F 1 6.487 4.927 -2.907 1.00 0.00 H +HETATM 747 X096 DSP F 1 7.200 2.943 -2.774 1.00 0.00 C +HETATM 748 X097 DSP F 1 7.085 2.066 -2.129 1.00 0.00 H +HETATM 749 X098 DSP F 1 8.253 3.129 -2.768 1.00 0.00 H +HETATM 750 X099 DSP F 1 6.784 2.682 -4.184 1.00 0.00 C +HETATM 751 X100 DSP F 1 6.730 3.675 -4.711 1.00 0.00 H +HETATM 752 X101 DSP F 1 5.750 2.445 -4.215 1.00 0.00 H +HETATM 753 X102 DSP F 1 7.657 1.765 -5.043 1.00 0.00 C +HETATM 754 X103 DSP F 1 8.596 2.230 -5.238 1.00 0.00 H +HETATM 755 X104 DSP F 1 7.182 1.689 -6.016 1.00 0.00 H +HETATM 756 X105 DSP F 1 7.912 0.323 -4.423 1.00 0.00 C +HETATM 757 X106 DSP F 1 7.023 -0.253 -4.497 1.00 0.00 H +HETATM 758 X107 DSP F 1 7.942 0.504 -3.322 1.00 0.00 H +HETATM 759 X108 DSP F 1 9.058 -0.533 -4.774 1.00 0.00 C +HETATM 760 X109 DSP F 1 9.988 0.076 -4.656 1.00 0.00 H +HETATM 761 X110 DSP F 1 8.948 -0.692 -5.823 1.00 0.00 H +HETATM 762 X111 DSP F 1 9.169 -1.801 -3.920 1.00 0.00 C +HETATM 763 X112 DSP F 1 10.034 -2.411 -4.286 1.00 0.00 H 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-4.273 2.880 1.00 0.00 H +HETATM 782 X131 DSP F 1 8.815 -3.343 2.568 1.00 0.00 H +HETATM 783 X132 DSP F 1 9.783 -2.780 4.483 1.00 0.00 C +HETATM 784 X133 DSP F 1 9.416 -3.577 5.128 1.00 0.00 H +HETATM 785 X134 DSP F 1 10.836 -2.656 4.910 1.00 0.00 H +TER 786 DSP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 DPP A 1 -8.223 -6.963 -1.013 1.00 0.00 C +HETATM 2 X001 DPP A 1 -8.574 -5.957 -1.325 1.00 0.00 H +HETATM 3 X002 DPP A 1 -8.964 -7.381 -0.382 1.00 0.00 H +HETATM 4 X003 DPP A 1 -8.137 -7.510 -1.972 1.00 0.00 H +HETATM 5 X004 DPP A 1 -6.876 -6.709 -0.331 1.00 0.00 C +HETATM 6 X005 DPP A 1 -7.158 -6.399 0.691 1.00 0.00 H +HETATM 7 X006 DPP A 1 -6.407 -5.886 -0.887 1.00 0.00 H +HETATM 8 X007 DPP A 1 -5.901 -7.913 -0.325 1.00 0.00 C +HETATM 9 X008 DPP A 1 -5.781 -8.220 -1.351 1.00 0.00 H +HETATM 10 X009 DPP A 1 -6.436 -8.691 0.163 1.00 0.00 H +HETATM 11 X010 DPP A 1 -4.518 -7.665 0.272 1.00 0.00 C +HETATM 12 X011 DPP A 1 -3.933 -6.711 0.191 1.00 0.00 H +HETATM 13 X012 DPP A 1 -3.885 -8.517 -0.111 1.00 0.00 H +HETATM 14 X013 DPP A 1 -4.486 -7.885 1.748 1.00 0.00 C +HETATM 15 X014 DPP A 1 -5.008 -8.739 2.035 1.00 0.00 H +HETATM 16 X015 DPP A 1 -5.029 -7.033 2.201 1.00 0.00 H +HETATM 17 X016 DPP A 1 -3.077 -7.892 2.286 1.00 0.00 C +HETATM 18 X017 DPP A 1 -2.425 -7.189 1.755 1.00 0.00 H +HETATM 19 X018 DPP A 1 -2.604 -8.846 1.984 1.00 0.00 H +HETATM 20 X019 DPP A 1 -2.925 -7.877 3.788 1.00 0.00 C +HETATM 21 X020 DPP A 1 -1.926 -8.171 3.956 1.00 0.00 H +HETATM 22 X021 DPP A 1 -3.565 -8.698 4.154 1.00 0.00 H +HETATM 23 X022 DPP A 1 -3.393 -6.523 4.392 1.00 0.00 C +HETATM 24 X023 DPP A 1 -3.191 -5.702 3.731 1.00 0.00 H +HETATM 25 X024 DPP A 1 -2.724 -6.389 5.297 1.00 0.00 H +HETATM 26 X025 DPP A 1 -4.862 -6.455 4.874 1.00 0.00 C +HETATM 27 X026 DPP A 1 -4.996 -7.174 5.652 1.00 0.00 H +HETATM 28 X027 DPP A 1 -5.478 -6.837 4.045 1.00 0.00 H +HETATM 29 X028 DPP A 1 -5.279 -5.138 5.445 1.00 0.00 C +HETATM 30 X029 DPP A 1 -5.355 -4.309 4.784 1.00 0.00 H +HETATM 31 X030 DPP A 1 -4.630 -4.786 6.311 1.00 0.00 H +HETATM 32 X031 DPP A 1 -6.606 -5.215 6.135 1.00 0.00 C +HETATM 33 X032 DPP A 1 -6.743 -4.253 6.598 1.00 0.00 H +HETATM 34 X033 DPP A 1 -6.592 -5.915 6.953 1.00 0.00 H +HETATM 35 X034 DPP A 1 -7.883 -5.244 5.361 1.00 0.00 C +HETATM 36 X035 DPP A 1 -8.663 -4.765 5.897 1.00 0.00 H +HETATM 37 X036 DPP A 1 -8.091 -6.265 5.120 1.00 0.00 H +HETATM 38 X037 DPP A 1 -7.839 -4.543 4.016 1.00 0.00 C +HETATM 39 X038 DPP A 1 -7.383 -3.608 4.062 1.00 0.00 H +HETATM 40 X039 DPP A 1 -7.172 -5.172 3.307 1.00 0.00 H +HETATM 41 X040 DPP A 1 -9.205 -4.334 3.301 1.00 0.00 C +HETATM 42 X041 DPP A 1 -8.936 -3.968 2.260 1.00 0.00 H +HETATM 43 X042 DPP A 1 -9.637 -5.277 3.154 1.00 0.00 H +HETATM 44 X043 DPP A 1 -10.203 -3.304 3.930 1.00 0.00 C +HETATM 45 X044 DPP A 1 -9.687 -2.816 4.725 1.00 0.00 H +HETATM 46 X045 DPP A 1 -11.062 -3.895 4.295 1.00 0.00 H +HETATM 47 X046 DPP A 1 -10.795 -2.214 2.985 1.00 0.00 C +HETATM 48 X047 DPP A 1 -11.973 -2.097 2.682 1.00 0.00 O +HETATM 49 X048 DPP A 1 -9.850 -1.308 2.470 1.00 0.00 O +HETATM 50 X049 DPP A 1 -10.231 -0.325 1.574 1.00 0.00 C +HETATM 51 X050 DPP A 1 -11.128 0.238 1.897 1.00 0.00 H +HETATM 52 X051 DPP A 1 -9.319 0.296 1.446 1.00 0.00 H +HETATM 53 X052 DPP A 1 -10.540 -0.936 0.147 1.00 0.00 C +HETATM 54 X053 DPP A 1 -11.619 -1.173 0.028 1.00 0.00 H +HETATM 55 X054 DPP A 1 -9.583 -2.089 -0.165 1.00 0.00 C +HETATM 56 X055 DPP A 1 -8.639 -1.852 0.307 1.00 0.00 H +HETATM 57 X056 DPP A 1 -9.985 -3.030 0.242 1.00 0.00 H +HETATM 58 X057 DPP A 1 -9.365 -2.342 -1.581 1.00 0.00 O +HETATM 59 X058 DPP A 1 -10.409 -3.209 -2.509 1.00 0.00 P +HETATM 60 X059 DPP A 1 -11.354 -2.057 -3.128 1.00 0.00 O +HETATM 61 X060 DPP A 1 -10.838 -0.948 -3.870 1.00 0.00 C +HETATM 62 X061 DPP A 1 -11.659 -0.213 -3.904 1.00 0.00 H +HETATM 63 X062 DPP A 1 -10.101 -0.412 -3.295 1.00 0.00 H +HETATM 64 X063 DPP A 1 -10.292 -1.309 -5.262 1.00 0.00 C +HETATM 65 X064 DPP A 1 -10.696 -0.575 -5.967 1.00 0.00 H +HETATM 66 X065 DPP A 1 -10.784 -2.556 -5.631 1.00 0.00 O +HETATM 67 X066 DPP A 1 -10.460 -3.228 -4.999 1.00 0.00 H +HETATM 68 X067 DPP A 1 -8.764 -1.357 -5.359 1.00 0.00 C +HETATM 69 X068 DPP A 1 -8.333 -0.392 -5.293 1.00 0.00 H +HETATM 70 X069 DPP A 1 -8.403 -1.930 -4.482 1.00 0.00 H +HETATM 71 X070 DPP A 1 -11.331 -4.049 -1.664 1.00 0.00 O +HETATM 72 X071 DPP A 1 -9.654 -3.773 -3.677 1.00 0.00 O +HETATM 73 X072 DPP A 1 -10.193 0.147 -0.871 1.00 0.00 O +HETATM 74 X073 DPP A 1 -10.914 1.260 -0.968 1.00 0.00 C +HETATM 75 X074 DPP A 1 -11.969 1.498 -0.412 1.00 0.00 O +HETATM 76 X075 DPP A 1 -8.475 -1.951 -6.613 1.00 0.00 O +HETATM 77 X076 DPP A 1 -9.034 -2.754 -6.586 1.00 0.00 H +HETATM 78 X077 DPP A 1 -0.777 2.884 -6.496 1.00 0.00 C +HETATM 79 X078 DPP A 1 -0.154 2.752 -5.596 1.00 0.00 H +HETATM 80 X079 DPP A 1 -0.409 2.160 -7.293 1.00 0.00 H +HETATM 81 X080 DPP A 1 -1.697 2.452 -6.036 1.00 0.00 H +HETATM 82 X081 DPP A 1 -0.904 4.205 -7.120 1.00 0.00 C +HETATM 83 X082 DPP A 1 -0.060 4.400 -7.761 1.00 0.00 H +HETATM 84 X083 DPP A 1 -0.786 4.990 -6.377 1.00 0.00 H +HETATM 85 X084 DPP A 1 -2.326 4.458 -7.764 1.00 0.00 C +HETATM 86 X085 DPP A 1 -3.037 4.515 -6.944 1.00 0.00 H +HETATM 87 X086 DPP A 1 -2.625 3.714 -8.552 1.00 0.00 H +HETATM 88 X087 DPP A 1 -2.413 5.879 -8.377 1.00 0.00 C +HETATM 89 X088 DPP A 1 -3.313 5.949 -8.941 1.00 0.00 H +HETATM 90 X089 DPP A 1 -1.690 5.966 -9.170 1.00 0.00 H +HETATM 91 X090 DPP A 1 -2.295 7.153 -7.578 1.00 0.00 C +HETATM 92 X091 DPP A 1 -2.501 7.984 -8.242 1.00 0.00 H +HETATM 93 X092 DPP A 1 -1.265 7.182 -7.156 1.00 0.00 H +HETATM 94 X093 DPP A 1 -3.234 7.240 -6.329 1.00 0.00 C +HETATM 95 X094 DPP A 1 -2.970 8.195 -5.815 1.00 0.00 H +HETATM 96 X095 DPP A 1 -3.106 6.430 -5.593 1.00 0.00 H +HETATM 97 X096 DPP A 1 -4.720 7.398 -6.688 1.00 0.00 C +HETATM 98 X097 DPP A 1 -4.967 6.664 -7.513 1.00 0.00 H +HETATM 99 X098 DPP A 1 -4.835 8.431 -7.009 1.00 0.00 H +HETATM 100 X099 DPP A 1 -5.685 7.199 -5.487 1.00 0.00 C +HETATM 101 X100 DPP A 1 -5.382 6.255 -5.073 1.00 0.00 H +HETATM 102 X101 DPP A 1 -5.510 7.843 -4.622 1.00 0.00 H +HETATM 103 X102 DPP A 1 -7.161 6.997 -5.788 1.00 0.00 C +HETATM 104 X103 DPP A 1 -7.865 7.874 -5.785 1.00 0.00 H +HETATM 105 X104 DPP A 1 -7.317 6.700 -6.855 1.00 0.00 H +HETATM 106 X105 DPP A 1 -7.832 5.758 -5.207 1.00 0.00 C +HETATM 107 X106 DPP A 1 -8.717 5.489 -5.797 1.00 0.00 H +HETATM 108 X107 DPP A 1 -7.160 4.902 -5.168 1.00 0.00 H +HETATM 109 X108 DPP A 1 -8.327 6.005 -3.721 1.00 0.00 C +HETATM 110 X109 DPP A 1 -9.007 6.857 -3.703 1.00 0.00 H +HETATM 111 X110 DPP A 1 -7.588 6.316 -3.012 1.00 0.00 H +HETATM 112 X111 DPP A 1 -9.105 4.785 -3.250 1.00 0.00 C +HETATM 113 X112 DPP A 1 -10.098 4.764 -3.710 1.00 0.00 H +HETATM 114 X113 DPP A 1 -8.481 3.972 -3.638 1.00 0.00 H +HETATM 115 X114 DPP A 1 -9.208 4.601 -1.720 1.00 0.00 C +HETATM 116 X115 DPP A 1 -8.168 4.555 -1.294 1.00 0.00 H +HETATM 117 X116 DPP A 1 -9.534 5.553 -1.382 1.00 0.00 H +HETATM 118 X117 DPP A 1 -10.199 3.587 -1.168 1.00 0.00 C +HETATM 119 X118 DPP A 1 -10.189 3.460 -0.048 1.00 0.00 H +HETATM 120 X119 DPP A 1 -11.212 3.912 -1.351 1.00 0.00 H +HETATM 121 X120 DPP A 1 -10.213 2.275 -1.895 1.00 0.00 C +HETATM 122 X121 DPP A 1 -9.267 1.806 -2.190 1.00 0.00 H +HETATM 123 X122 DPP A 1 -10.854 2.513 -2.836 1.00 0.00 H +TER 124 DPP A 1 +HETATM 125 X000 DPP B 1 -5.814 1.686 -6.126 1.00 0.00 C +HETATM 126 X001 DPP B 1 -5.756 0.738 -6.639 1.00 0.00 H +HETATM 127 X002 DPP B 1 -6.292 2.299 -6.888 1.00 0.00 H +HETATM 128 X003 DPP B 1 -6.387 1.615 -5.176 1.00 0.00 H +HETATM 129 X004 DPP B 1 -4.452 2.360 -5.811 1.00 0.00 C +HETATM 130 X005 DPP B 1 -3.833 2.540 -6.737 1.00 0.00 H +HETATM 131 X006 DPP B 1 -3.994 1.651 -5.138 1.00 0.00 H +HETATM 132 X007 DPP B 1 -4.621 3.641 -5.075 1.00 0.00 C +HETATM 133 X008 DPP B 1 -5.191 4.416 -5.606 1.00 0.00 H +HETATM 134 X009 DPP B 1 -3.729 4.165 -5.138 1.00 0.00 H +HETATM 135 X010 DPP B 1 -4.991 3.390 -3.599 1.00 0.00 C +HETATM 136 X011 DPP B 1 -4.223 2.762 -3.169 1.00 0.00 H +HETATM 137 X012 DPP B 1 -5.942 2.957 -3.528 1.00 0.00 H +HETATM 138 X013 DPP B 1 -4.970 4.631 -2.779 1.00 0.00 C +HETATM 139 X014 DPP B 1 -5.772 5.288 -3.146 1.00 0.00 H +HETATM 140 X015 DPP B 1 -4.009 5.179 -2.907 1.00 0.00 H +HETATM 141 X016 DPP B 1 -5.118 4.186 -1.337 1.00 0.00 C +HETATM 142 X017 DPP B 1 -4.460 3.367 -1.184 1.00 0.00 H +HETATM 143 X018 DPP B 1 -6.194 3.859 -1.102 1.00 0.00 H +HETATM 144 X019 DPP B 1 -4.625 5.072 -0.248 1.00 0.00 C +HETATM 145 X020 DPP B 1 -3.550 5.388 -0.278 1.00 0.00 H +HETATM 146 X021 DPP B 1 -4.639 4.562 0.688 1.00 0.00 H +HETATM 147 X022 DPP B 1 -5.519 6.330 -0.047 1.00 0.00 C +HETATM 148 X023 DPP B 1 -6.588 6.000 0.020 1.00 0.00 H +HETATM 149 X024 DPP B 1 -5.498 6.952 -0.964 1.00 0.00 H +HETATM 150 X025 DPP B 1 -5.118 7.145 1.161 1.00 0.00 C +HETATM 151 X026 DPP B 1 -5.887 7.923 1.283 1.00 0.00 H +HETATM 152 X027 DPP B 1 -4.251 7.676 0.926 1.00 0.00 H +HETATM 153 X028 DPP B 1 -4.986 6.409 2.522 1.00 0.00 C +HETATM 154 X029 DPP B 1 -4.346 5.597 2.352 1.00 0.00 H +HETATM 155 X030 DPP B 1 -5.933 5.836 2.771 1.00 0.00 H +HETATM 156 X031 DPP B 1 -4.495 7.320 3.715 1.00 0.00 C +HETATM 157 X032 DPP B 1 -5.394 7.980 3.866 1.00 0.00 H +HETATM 158 X033 DPP B 1 -3.727 8.106 3.387 1.00 0.00 H +HETATM 159 X034 DPP B 1 -3.989 6.617 5.011 1.00 0.00 C +HETATM 160 X035 DPP B 1 -2.907 6.293 4.775 1.00 0.00 H +HETATM 161 X036 DPP B 1 -3.957 7.494 5.682 1.00 0.00 H +HETATM 162 X037 DPP B 1 -4.766 5.452 5.614 1.00 0.00 C +HETATM 163 X038 DPP B 1 -4.542 5.493 6.652 1.00 0.00 H +HETATM 164 X039 DPP B 1 -5.791 5.809 5.724 1.00 0.00 H +HETATM 165 X040 DPP B 1 -4.363 4.008 5.108 1.00 0.00 C +HETATM 166 X041 DPP B 1 -4.629 3.938 4.056 1.00 0.00 H +HETATM 167 X042 DPP B 1 -3.278 3.879 5.169 1.00 0.00 H +HETATM 168 X043 DPP B 1 -4.933 2.789 5.871 1.00 0.00 C +HETATM 169 X044 DPP B 1 -4.820 2.837 6.954 1.00 0.00 H +HETATM 170 X045 DPP B 1 -5.984 2.854 5.824 1.00 0.00 H +HETATM 171 X046 DPP B 1 -4.385 1.494 5.282 1.00 0.00 C +HETATM 172 X047 DPP B 1 -3.720 0.675 5.883 1.00 0.00 O +HETATM 173 X048 DPP B 1 -4.774 1.350 3.984 1.00 0.00 O +HETATM 174 X049 DPP B 1 -4.542 0.053 3.292 1.00 0.00 C +HETATM 175 X050 DPP B 1 -3.454 -0.179 3.329 1.00 0.00 H +HETATM 176 X051 DPP B 1 -4.810 0.211 2.197 1.00 0.00 H +HETATM 177 X052 DPP B 1 -5.377 -1.043 4.054 1.00 0.00 C +HETATM 178 X053 DPP B 1 -4.813 -1.232 4.998 1.00 0.00 H +HETATM 179 X054 DPP B 1 -6.832 -0.660 4.487 1.00 0.00 C +HETATM 180 X055 DPP B 1 -6.834 0.411 4.822 1.00 0.00 H +HETATM 181 X056 DPP B 1 -7.530 -0.686 3.694 1.00 0.00 H +HETATM 182 X057 DPP B 1 -7.386 -1.354 5.555 1.00 0.00 O +HETATM 183 X058 DPP B 1 -6.852 -1.254 7.038 1.00 0.00 P +HETATM 184 X059 DPP B 1 -6.529 0.325 7.126 1.00 0.00 O +HETATM 185 X060 DPP B 1 -6.454 0.955 8.397 1.00 0.00 C +HETATM 186 X061 DPP B 1 -7.303 0.536 9.014 1.00 0.00 H +HETATM 187 X062 DPP B 1 -6.632 2.024 8.331 1.00 0.00 H +HETATM 188 X063 DPP B 1 -5.074 0.671 8.963 1.00 0.00 C +HETATM 189 X064 DPP B 1 -4.313 0.705 8.164 1.00 0.00 H +HETATM 190 X065 DPP B 1 -4.907 -0.617 9.715 1.00 0.00 N +HETATM 191 X066 DPP B 1 -5.421 -0.606 10.632 1.00 0.00 H +HETATM 192 X067 DPP B 1 -5.195 -1.428 9.090 1.00 0.00 H +HETATM 193 X068 DPP B 1 -3.906 -0.812 9.939 1.00 0.00 H +HETATM 194 X069 DPP B 1 -4.790 1.905 9.900 1.00 0.00 C +HETATM 195 X070 DPP B 1 -8.001 -1.396 7.944 1.00 0.00 O +HETATM 196 X071 DPP B 1 -5.538 -1.991 7.267 1.00 0.00 O +HETATM 197 X072 DPP B 1 -5.419 -2.248 3.224 1.00 0.00 O +HETATM 198 X073 DPP B 1 -5.878 -2.188 1.963 1.00 0.00 C +HETATM 199 X074 DPP B 1 -6.499 -1.261 1.463 1.00 0.00 O +HETATM 200 X075 DPP B 1 -4.272 2.856 9.358 1.00 0.00 O +HETATM 201 X076 DPP B 1 -4.979 1.777 11.089 1.00 0.00 O +HETATM 202 X077 DPP B 1 -8.583 4.036 5.521 1.00 0.00 C +HETATM 203 X078 DPP B 1 -7.627 4.515 5.373 1.00 0.00 H +HETATM 204 X079 DPP B 1 -9.007 4.034 6.550 1.00 0.00 H +HETATM 205 X080 DPP B 1 -9.396 4.591 5.044 1.00 0.00 H +HETATM 206 X081 DPP B 1 -8.622 2.550 5.042 1.00 0.00 C +HETATM 207 X082 DPP B 1 -9.538 2.263 5.560 1.00 0.00 H +HETATM 208 X083 DPP B 1 -7.714 2.074 5.555 1.00 0.00 H +HETATM 209 X084 DPP B 1 -8.685 2.259 3.579 1.00 0.00 C +HETATM 210 X085 DPP B 1 -9.633 2.607 3.220 1.00 0.00 H +HETATM 211 X086 DPP B 1 -8.630 1.214 3.304 1.00 0.00 H +HETATM 212 X087 DPP B 1 -7.649 3.077 2.853 1.00 0.00 C +HETATM 213 X088 DPP B 1 -6.665 2.865 3.214 1.00 0.00 H +HETATM 214 X089 DPP B 1 -7.877 4.048 3.087 1.00 0.00 H +HETATM 215 X090 DPP B 1 -7.605 2.863 1.372 1.00 0.00 C +HETATM 216 X091 DPP B 1 -7.348 3.735 0.789 1.00 0.00 H +HETATM 217 X092 DPP B 1 -8.622 2.699 1.019 1.00 0.00 H +HETATM 218 X093 DPP B 1 -6.656 1.770 0.889 1.00 0.00 C +HETATM 219 X094 DPP B 1 -5.666 2.234 0.706 1.00 0.00 H +HETATM 220 X095 DPP B 1 -6.525 1.188 1.828 1.00 0.00 H +HETATM 221 X096 DPP B 1 -7.074 1.030 -0.405 1.00 0.00 C +HETATM 222 X097 DPP B 1 -7.485 1.774 -1.103 1.00 0.00 H +HETATM 223 X098 DPP B 1 -7.837 0.347 -0.181 1.00 0.00 H +HETATM 224 X099 DPP B 1 -6.041 0.312 -1.166 1.00 0.00 C +HETATM 225 X100 DPP B 1 -5.622 -0.591 -0.708 1.00 0.00 H +HETATM 226 X101 DPP B 1 -5.113 0.883 -1.240 1.00 0.00 H +HETATM 227 X102 DPP B 1 -6.574 -0.097 -2.524 1.00 0.00 C +HETATM 228 X103 DPP B 1 -6.791 0.871 -3.027 1.00 0.00 H +HETATM 229 X104 DPP B 1 -7.581 -0.592 -2.424 1.00 0.00 H +HETATM 230 X105 DPP B 1 -5.616 -0.886 -3.450 1.00 0.00 C +HETATM 231 X106 DPP B 1 -6.015 -1.045 -4.495 1.00 0.00 H +HETATM 232 X107 DPP B 1 -4.738 -0.234 -3.632 1.00 0.00 H +HETATM 233 X108 DPP B 1 -5.096 -2.265 -3.025 1.00 0.00 C +HETATM 234 X109 DPP B 1 -4.252 -2.156 -2.428 1.00 0.00 H +HETATM 235 X110 DPP B 1 -4.856 -2.718 -3.978 1.00 0.00 H +HETATM 236 X111 DPP B 1 -6.101 -3.285 -2.467 1.00 0.00 C +HETATM 237 X112 DPP B 1 -6.973 -3.157 -3.036 1.00 0.00 H +HETATM 238 X113 DPP B 1 -5.767 -4.278 -2.765 1.00 0.00 H +HETATM 239 X114 DPP B 1 -6.426 -3.209 -1.009 1.00 0.00 C +HETATM 240 X115 DPP B 1 -7.144 -4.023 -0.738 1.00 0.00 H +HETATM 241 X116 DPP B 1 -6.955 -2.261 -0.977 1.00 0.00 H +HETATM 242 X117 DPP B 1 -5.321 -3.435 -0.048 1.00 0.00 C +HETATM 243 X118 DPP B 1 -4.669 -2.563 -0.134 1.00 0.00 H +HETATM 244 X119 DPP B 1 -4.760 -4.356 -0.247 1.00 0.00 H +HETATM 245 X120 DPP B 1 -5.858 -3.518 1.310 1.00 0.00 C +HETATM 246 X121 DPP B 1 -5.203 -4.126 1.904 1.00 0.00 H +HETATM 247 X122 DPP B 1 -6.909 -3.953 1.338 1.00 0.00 H +TER 248 DPP B 1 +HETATM 249 X000 DSP C 1 1.792 8.832 -5.092 1.00 0.00 C +HETATM 250 X001 DSP C 1 0.654 8.857 -5.126 1.00 0.00 H +HETATM 251 X002 DSP C 1 2.198 8.096 -5.795 1.00 0.00 H +HETATM 252 X003 DSP C 1 2.121 9.815 -5.369 1.00 0.00 H +HETATM 253 X004 DSP C 1 2.373 8.461 -3.737 1.00 0.00 C +HETATM 254 X005 DSP C 1 3.476 8.324 -3.798 1.00 0.00 H +HETATM 255 X006 DSP C 1 2.066 7.450 -3.513 1.00 0.00 H +HETATM 256 X007 DSP C 1 2.002 9.461 -2.657 1.00 0.00 C +HETATM 257 X008 DSP C 1 1.075 10.123 -2.787 1.00 0.00 H +HETATM 258 X009 DSP C 1 2.854 10.182 -2.607 1.00 0.00 H +HETATM 259 X010 DSP C 1 1.942 8.649 -1.332 1.00 0.00 C +HETATM 260 X011 DSP C 1 2.867 8.096 -1.268 1.00 0.00 H +HETATM 261 X012 DSP C 1 1.168 7.874 -1.428 1.00 0.00 H +HETATM 262 X013 DSP C 1 1.718 9.496 -0.127 1.00 0.00 C +HETATM 263 X014 DSP C 1 0.828 10.078 -0.333 1.00 0.00 H +HETATM 264 X015 DSP C 1 2.690 10.039 0.069 1.00 0.00 H +HETATM 265 X016 DSP C 1 1.366 8.683 1.119 1.00 0.00 C +HETATM 266 X017 DSP C 1 1.124 9.374 1.967 1.00 0.00 H +HETATM 267 X018 DSP C 1 2.287 8.128 1.381 1.00 0.00 H +HETATM 268 X019 DSP C 1 0.182 7.745 0.977 1.00 0.00 C +HETATM 269 X020 DSP C 1 0.290 6.939 0.184 1.00 0.00 H +HETATM 270 X021 DSP C 1 -0.709 8.361 0.771 1.00 0.00 H +HETATM 271 X022 DSP C 1 -0.104 6.889 2.231 1.00 0.00 C +HETATM 272 X023 DSP C 1 -0.429 7.605 3.003 1.00 0.00 H +HETATM 273 X024 DSP C 1 0.775 6.266 2.565 1.00 0.00 H +HETATM 274 X025 DSP C 1 -1.351 5.997 2.190 1.00 0.00 C +HETATM 275 X026 DSP C 1 -2.184 6.667 1.955 1.00 0.00 H +HETATM 276 X027 DSP C 1 -1.639 5.684 3.185 1.00 0.00 H +HETATM 277 X028 DSP C 1 -1.151 4.760 1.325 1.00 0.00 C +HETATM 278 X029 DSP C 1 -0.183 4.361 1.443 1.00 0.00 H +HETATM 279 X030 DSP C 1 -1.259 4.924 0.264 1.00 0.00 H +HETATM 280 X031 DSP C 1 -2.138 3.596 1.579 1.00 0.00 C +HETATM 281 X032 DSP C 1 -2.577 3.218 0.605 1.00 0.00 H +HETATM 282 X033 DSP C 1 -2.966 4.134 2.081 1.00 0.00 H +HETATM 283 X034 DSP C 1 -1.654 2.468 2.455 1.00 0.00 C +HETATM 284 X035 DSP C 1 -0.755 2.055 2.061 1.00 0.00 H +HETATM 285 X036 DSP C 1 -2.361 1.642 2.567 1.00 0.00 H +HETATM 286 X037 DSP C 1 -1.205 2.987 3.810 1.00 0.00 C +HETATM 287 X038 DSP C 1 -1.873 3.810 3.990 1.00 0.00 H +HETATM 288 X039 DSP C 1 -0.218 3.536 3.760 1.00 0.00 H +HETATM 289 X040 DSP C 1 -1.005 2.021 4.935 1.00 0.00 C +HETATM 290 X041 DSP C 1 -1.569 1.088 4.939 1.00 0.00 H +HETATM 291 X042 DSP C 1 0.044 1.652 4.931 1.00 0.00 H +HETATM 292 X043 DSP C 1 -1.142 2.658 6.317 1.00 0.00 C +HETATM 293 X044 DSP C 1 -0.652 3.658 6.290 1.00 0.00 H +HETATM 294 X045 DSP C 1 -2.174 2.926 6.550 1.00 0.00 H +HETATM 295 X046 DSP C 1 -0.606 1.884 7.590 1.00 0.00 C +HETATM 296 X047 DSP C 1 -0.355 2.709 8.305 1.00 0.00 H +HETATM 297 X048 DSP C 1 0.376 1.527 7.408 1.00 0.00 H +HETATM 298 X049 DSP C 1 -1.465 0.882 8.282 1.00 0.00 C +HETATM 299 X050 DSP C 1 -2.145 1.312 9.060 1.00 0.00 H +HETATM 300 X051 DSP C 1 -2.100 0.405 7.562 1.00 0.00 H +HETATM 301 X052 DSP C 1 -0.669 -0.289 8.884 1.00 0.00 C +HETATM 302 X053 DSP C 1 -0.260 -0.268 10.028 1.00 0.00 O +HETATM 303 X054 DSP C 1 -0.335 -1.300 8.023 1.00 0.00 O +HETATM 304 X055 DSP C 1 -1.024 -1.629 6.769 1.00 0.00 C +HETATM 305 X056 DSP C 1 -0.243 -2.281 6.275 1.00 0.00 H +HETATM 306 X057 DSP C 1 -1.126 -0.788 6.148 1.00 0.00 H +HETATM 307 X058 DSP C 1 -2.404 -2.283 6.958 1.00 0.00 C +HETATM 308 X059 DSP C 1 -3.127 -1.488 7.282 1.00 0.00 H +HETATM 309 X060 DSP C 1 -2.483 -3.514 7.858 1.00 0.00 C +HETATM 310 X061 DSP C 1 -2.412 -4.447 7.289 1.00 0.00 H +HETATM 311 X062 DSP C 1 -3.473 -3.500 8.362 1.00 0.00 H +HETATM 312 X063 DSP C 1 -1.466 -3.571 8.908 1.00 0.00 O +HETATM 313 X064 DSP C 1 -1.834 -3.242 10.400 1.00 0.00 P +HETATM 314 X065 DSP C 1 -0.646 -2.712 11.143 1.00 0.00 O +HETATM 315 X066 DSP C 1 -0.981 -1.802 11.088 1.00 0.00 H +HETATM 316 X067 DSP C 1 -2.508 -1.918 10.363 1.00 0.00 O +HETATM 317 X068 DSP C 1 -2.384 -4.441 11.004 1.00 0.00 O +HETATM 318 X069 DSP C 1 -2.781 -2.546 5.565 1.00 0.00 O +HETATM 319 X070 DSP C 1 -1.976 -3.358 4.817 1.00 0.00 C +HETATM 320 X071 DSP C 1 -1.135 -4.121 5.278 1.00 0.00 O +HETATM 321 X072 DSP C 1 -3.693 10.362 -0.094 1.00 0.00 C +HETATM 322 X073 DSP C 1 -4.678 10.793 -0.034 1.00 0.00 H +HETATM 323 X074 DSP C 1 -2.953 11.134 0.093 1.00 0.00 H +HETATM 324 X075 DSP C 1 -3.538 9.747 0.756 1.00 0.00 H +HETATM 325 X076 DSP C 1 -3.482 9.590 -1.369 1.00 0.00 C +HETATM 326 X077 DSP C 1 -3.638 10.190 -2.275 1.00 0.00 H +HETATM 327 X078 DSP C 1 -4.227 8.814 -1.291 1.00 0.00 H +HETATM 328 X079 DSP C 1 -2.208 8.778 -1.570 1.00 0.00 C +HETATM 329 X080 DSP C 1 -1.946 8.194 -0.702 1.00 0.00 H +HETATM 330 X081 DSP C 1 -1.338 9.419 -1.540 1.00 0.00 H +HETATM 331 X082 DSP C 1 -2.262 8.034 -2.884 1.00 0.00 C +HETATM 332 X083 DSP C 1 -2.191 8.746 -3.719 1.00 0.00 H +HETATM 333 X084 DSP C 1 -3.250 7.546 -2.996 1.00 0.00 H +HETATM 334 X085 DSP C 1 -1.139 7.085 -3.168 1.00 0.00 C +HETATM 335 X086 DSP C 1 -0.167 7.617 -3.236 1.00 0.00 H +HETATM 336 X087 DSP C 1 -1.227 6.803 -4.221 1.00 0.00 H +HETATM 337 X088 DSP C 1 -1.206 5.827 -2.349 1.00 0.00 C +HETATM 338 X089 DSP C 1 -2.086 5.923 -1.745 1.00 0.00 H +HETATM 339 X090 DSP C 1 -0.327 5.639 -1.713 1.00 0.00 H +HETATM 340 X091 DSP C 1 -1.261 4.587 -3.211 1.00 0.00 C +HETATM 341 X092 DSP C 1 -0.335 4.630 -3.793 1.00 0.00 H +HETATM 342 X093 DSP C 1 -2.134 4.572 -3.908 1.00 0.00 H +HETATM 343 X094 DSP C 1 -1.426 3.340 -2.356 1.00 0.00 C +HETATM 344 X095 DSP C 1 -2.362 3.474 -1.781 1.00 0.00 H +HETATM 345 X096 DSP C 1 -0.498 3.153 -1.718 1.00 0.00 H +HETATM 346 X097 DSP C 1 -1.572 1.968 -3.009 1.00 0.00 C +HETATM 347 X098 DSP C 1 -0.524 1.641 -3.219 1.00 0.00 H +HETATM 348 X099 DSP C 1 -2.014 2.147 -3.988 1.00 0.00 H +HETATM 349 X100 DSP C 1 -2.246 0.872 -2.258 1.00 0.00 C +HETATM 350 X101 DSP C 1 -2.386 0.038 -2.869 1.00 0.00 H +HETATM 351 X102 DSP C 1 -3.338 1.206 -2.179 1.00 0.00 H +HETATM 352 X103 DSP C 1 -1.731 0.604 -0.821 1.00 0.00 C +HETATM 353 X104 DSP C 1 -1.405 1.483 -0.300 1.00 0.00 H +HETATM 354 X105 DSP C 1 -0.793 0.057 -0.967 1.00 0.00 H +HETATM 355 X106 DSP C 1 -2.774 -0.124 0.020 1.00 0.00 C +HETATM 356 X107 DSP C 1 -3.401 -0.649 -0.730 1.00 0.00 H +HETATM 357 X108 DSP C 1 -3.405 0.589 0.538 1.00 0.00 H +HETATM 358 X109 DSP C 1 -2.435 -1.249 1.008 1.00 0.00 C +HETATM 359 X110 DSP C 1 -3.368 -1.544 1.516 1.00 0.00 H +HETATM 360 X111 DSP C 1 -1.745 -0.874 1.708 1.00 0.00 H +HETATM 361 X112 DSP C 1 -1.848 -2.522 0.347 1.00 0.00 C +HETATM 362 X113 DSP C 1 -0.752 -2.373 0.116 1.00 0.00 H +HETATM 363 X114 DSP C 1 -2.289 -2.628 -0.628 1.00 0.00 H +HETATM 364 X115 DSP C 1 -1.951 -3.856 1.068 1.00 0.00 C +HETATM 365 X116 DSP C 1 -1.358 -4.536 0.513 1.00 0.00 H +HETATM 366 X117 DSP C 1 -2.915 -4.230 1.051 1.00 0.00 H +HETATM 367 X118 DSP C 1 -1.421 -3.925 2.467 1.00 0.00 C +HETATM 368 X119 DSP C 1 -0.449 -3.527 2.626 1.00 0.00 H +HETATM 369 X120 DSP C 1 -1.268 -5.006 2.712 1.00 0.00 H +HETATM 370 X121 DSP C 1 -2.331 -3.200 3.370 1.00 0.00 C +HETATM 371 X122 DSP C 1 -2.328 -2.143 3.238 1.00 0.00 H +HETATM 372 X123 DSP C 1 -3.362 -3.547 3.259 1.00 0.00 H +TER 373 DSP C 1 +HETATM 374 X000 DSP D 1 1.353 2.209 -9.685 1.00 0.00 C +HETATM 375 X001 DSP D 1 1.430 1.323 -10.364 1.00 0.00 H +HETATM 376 X002 DSP D 1 0.921 2.988 -10.307 1.00 0.00 H +HETATM 377 X003 DSP D 1 0.767 1.867 -8.834 1.00 0.00 H +HETATM 378 X004 DSP D 1 2.803 2.603 -9.190 1.00 0.00 C +HETATM 379 X005 DSP D 1 3.543 2.741 -10.000 1.00 0.00 H +HETATM 380 X006 DSP D 1 3.145 1.646 -8.739 1.00 0.00 H +HETATM 381 X007 DSP D 1 2.719 3.697 -8.052 1.00 0.00 C +HETATM 382 X008 DSP D 1 2.149 3.272 -7.227 1.00 0.00 H +HETATM 383 X009 DSP D 1 2.180 4.595 -8.446 1.00 0.00 H +HETATM 384 X010 DSP D 1 4.106 4.160 -7.490 1.00 0.00 C +HETATM 385 X011 DSP D 1 4.603 4.565 -8.375 1.00 0.00 H +HETATM 386 X012 DSP D 1 4.765 3.300 -7.272 1.00 0.00 H +HETATM 387 X013 DSP D 1 4.030 5.380 -6.523 1.00 0.00 C +HETATM 388 X014 DSP D 1 3.332 6.204 -6.887 1.00 0.00 H +HETATM 389 X015 DSP D 1 4.983 5.922 -6.559 1.00 0.00 H +HETATM 390 X016 DSP D 1 3.777 5.016 -5.053 1.00 0.00 C +HETATM 391 X017 DSP D 1 4.094 5.869 -4.445 1.00 0.00 H +HETATM 392 X018 DSP D 1 4.467 4.156 -4.810 1.00 0.00 H +HETATM 393 X019 DSP D 1 2.359 4.631 -4.635 1.00 0.00 C +HETATM 394 X020 DSP D 1 1.605 4.586 -5.514 1.00 0.00 H +HETATM 395 X021 DSP D 1 2.027 5.335 -3.825 1.00 0.00 H +HETATM 396 X022 DSP D 1 2.211 3.259 -4.003 1.00 0.00 C +HETATM 397 X023 DSP D 1 1.197 3.116 -3.847 1.00 0.00 H +HETATM 398 X024 DSP D 1 2.619 3.275 -3.003 1.00 0.00 H +HETATM 399 X025 DSP D 1 2.772 2.023 -4.685 1.00 0.00 C +HETATM 400 X026 DSP D 1 3.661 1.757 -4.093 1.00 0.00 H +HETATM 401 X027 DSP D 1 3.209 2.252 -5.649 1.00 0.00 H +HETATM 402 X028 DSP D 1 1.788 0.869 -4.720 1.00 0.00 C +HETATM 403 X029 DSP D 1 2.122 0.090 -5.427 1.00 0.00 H +HETATM 404 X030 DSP D 1 0.829 1.225 -5.150 1.00 0.00 H +HETATM 405 X031 DSP D 1 1.532 0.135 -3.398 1.00 0.00 C +HETATM 406 X032 DSP D 1 1.211 0.867 -2.663 1.00 0.00 H +HETATM 407 X033 DSP D 1 2.458 -0.184 -3.026 1.00 0.00 H +HETATM 408 X034 DSP D 1 0.620 -1.010 -3.596 1.00 0.00 C +HETATM 409 X035 DSP D 1 0.940 -1.606 -4.492 1.00 0.00 H +HETATM 410 X036 DSP D 1 -0.351 -0.628 -3.852 1.00 0.00 H +HETATM 411 X037 DSP D 1 0.575 -1.942 -2.473 1.00 0.00 C +HETATM 412 X038 DSP D 1 -0.539 -2.025 -2.277 1.00 0.00 H +HETATM 413 X039 DSP D 1 0.964 -1.589 -1.579 1.00 0.00 H +HETATM 414 X040 DSP D 1 1.031 -3.358 -2.726 1.00 0.00 C +HETATM 415 X041 DSP D 1 0.510 -3.883 -3.595 1.00 0.00 H +HETATM 416 X042 DSP D 1 2.061 -3.310 -3.029 1.00 0.00 H +HETATM 417 X043 DSP D 1 1.045 -4.168 -1.439 1.00 0.00 C +HETATM 418 X044 DSP D 1 0.131 -4.186 -0.930 1.00 0.00 H +HETATM 419 X045 DSP D 1 1.779 -3.630 -0.806 1.00 0.00 H +HETATM 420 X046 DSP D 1 1.482 -5.682 -1.571 1.00 0.00 C +HETATM 421 X047 DSP D 1 0.682 -6.273 -2.053 1.00 0.00 H +HETATM 422 X048 DSP D 1 1.555 -5.946 -0.539 1.00 0.00 H +HETATM 423 X049 DSP D 1 2.854 -5.952 -2.197 1.00 0.00 C +HETATM 424 X050 DSP D 1 2.945 -6.033 -3.227 1.00 0.00 H +HETATM 425 X051 DSP D 1 3.532 -5.072 -2.055 1.00 0.00 H +HETATM 426 X052 DSP D 1 3.483 -7.153 -1.607 1.00 0.00 C +HETATM 427 X053 DSP D 1 3.893 -7.136 -0.480 1.00 0.00 O +HETATM 428 X054 DSP D 1 3.656 -8.230 -2.414 1.00 0.00 O +HETATM 429 X055 DSP D 1 3.081 -8.514 -3.790 1.00 0.00 C +HETATM 430 X056 DSP D 1 3.569 -9.468 -4.171 1.00 0.00 H +HETATM 431 X057 DSP D 1 3.279 -7.690 -4.459 1.00 0.00 H +HETATM 432 X058 DSP D 1 1.568 -8.769 -3.711 1.00 0.00 C +HETATM 433 X059 DSP D 1 1.130 -7.767 -3.804 1.00 0.00 H +HETATM 434 X060 DSP D 1 1.024 -9.430 -2.435 1.00 0.00 C +HETATM 435 X061 DSP D 1 0.317 -10.235 -2.583 1.00 0.00 H +HETATM 436 X062 DSP D 1 1.860 -9.759 -1.805 1.00 0.00 H +HETATM 437 X063 DSP D 1 0.277 -8.424 -1.759 1.00 0.00 O +HETATM 438 X064 DSP D 1 0.002 -8.608 -0.217 1.00 0.00 P +HETATM 439 X065 DSP D 1 1.424 -8.413 0.540 1.00 0.00 O +HETATM 440 X066 DSP D 1 1.381 -8.168 1.895 1.00 0.00 C +HETATM 441 X067 DSP D 1 2.305 -8.569 2.220 1.00 0.00 H +HETATM 442 X068 DSP D 1 0.558 -8.657 2.387 1.00 0.00 H +HETATM 443 X069 DSP D 1 1.351 -6.716 2.305 1.00 0.00 C +HETATM 444 X070 DSP D 1 0.376 -6.350 1.997 1.00 0.00 H +HETATM 445 X071 DSP D 1 2.114 -6.128 1.674 1.00 0.00 H +HETATM 446 X072 DSP D 1 1.645 -6.411 3.763 1.00 0.00 N +HETATM 447 X073 DSP D 1 3.003 -6.776 4.212 1.00 0.00 C +HETATM 448 X074 DSP D 1 3.648 -6.140 3.588 1.00 0.00 H +HETATM 449 X075 DSP D 1 3.247 -7.814 4.125 1.00 0.00 H +HETATM 450 X076 DSP D 1 3.009 -6.612 5.300 1.00 0.00 H +HETATM 451 X077 DSP D 1 1.476 -4.937 4.057 1.00 0.00 C +HETATM 452 X078 DSP D 1 1.731 -4.911 5.130 1.00 0.00 H +HETATM 453 X079 DSP D 1 0.420 -4.631 3.884 1.00 0.00 H +HETATM 454 X080 DSP D 1 2.246 -4.333 3.585 1.00 0.00 H +HETATM 455 X081 DSP D 1 0.605 -7.069 4.697 1.00 0.00 C +HETATM 456 X082 DSP D 1 0.678 -6.760 5.758 1.00 0.00 H +HETATM 457 X083 DSP D 1 0.804 -8.143 4.639 1.00 0.00 H +HETATM 458 X084 DSP D 1 -0.406 -6.907 4.348 1.00 0.00 H +HETATM 459 X085 DSP D 1 -0.517 -9.952 -0.018 1.00 0.00 O +HETATM 460 X086 DSP D 1 -0.739 -7.421 0.172 1.00 0.00 O +HETATM 461 X087 DSP D 1 1.136 -9.542 -4.791 1.00 0.00 O +HETATM 462 X088 DSP D 1 -0.102 -9.557 -5.352 1.00 0.00 C +HETATM 463 X089 DSP D 1 -0.330 -10.411 -6.190 1.00 0.00 O +HETATM 464 X090 DSP D 1 -3.576 -6.851 -2.858 1.00 0.00 C +HETATM 465 X091 DSP D 1 -3.397 -7.955 -2.697 1.00 0.00 H +HETATM 466 X092 DSP D 1 -3.892 -6.699 -3.950 1.00 0.00 H +HETATM 467 X093 DSP D 1 -4.393 -6.491 -2.267 1.00 0.00 H +HETATM 468 X094 DSP D 1 -2.398 -6.120 -2.424 1.00 0.00 C +HETATM 469 X095 DSP D 1 -2.209 -6.341 -1.421 1.00 0.00 H +HETATM 470 X096 DSP D 1 -1.561 -6.562 -2.899 1.00 0.00 H +HETATM 471 X097 DSP D 1 -2.422 -4.689 -2.757 1.00 0.00 C +HETATM 472 X098 DSP D 1 -1.525 -4.227 -2.470 1.00 0.00 H +HETATM 473 X099 DSP D 1 -3.149 -4.324 -1.994 1.00 0.00 H +HETATM 474 X100 DSP D 1 -2.734 -4.315 -4.258 1.00 0.00 C +HETATM 475 X101 DSP D 1 -3.785 -4.528 -4.538 1.00 0.00 H +HETATM 476 X102 DSP D 1 -2.194 -5.000 -4.919 1.00 0.00 H +HETATM 477 X103 DSP D 1 -2.354 -2.831 -4.648 1.00 0.00 C +HETATM 478 X104 DSP D 1 -1.263 -2.754 -4.734 1.00 0.00 H +HETATM 479 X105 DSP D 1 -2.617 -2.214 -3.750 1.00 0.00 H +HETATM 480 X106 DSP D 1 -2.895 -2.310 -5.956 1.00 0.00 C +HETATM 481 X107 DSP D 1 -2.729 -3.123 -6.695 1.00 0.00 H +HETATM 482 X108 DSP D 1 -3.948 -2.322 -5.742 1.00 0.00 H +HETATM 483 X109 DSP D 1 -2.407 -0.864 -6.200 1.00 0.00 C +HETATM 484 X110 DSP D 1 -1.355 -0.717 -5.945 1.00 0.00 H +HETATM 485 X111 DSP D 1 -2.928 -0.235 -5.519 1.00 0.00 H +HETATM 486 X112 DSP D 1 -2.579 -0.292 -7.560 1.00 0.00 C +HETATM 487 X113 DSP D 1 -3.667 -0.203 -7.813 1.00 0.00 H +HETATM 488 X114 DSP D 1 -2.325 0.776 -7.686 1.00 0.00 H +HETATM 489 X115 DSP D 1 -1.737 -1.080 -8.641 1.00 0.00 C +HETATM 490 X116 DSP D 1 -2.163 -0.785 -9.646 1.00 0.00 H +HETATM 491 X117 DSP D 1 -2.108 -2.120 -8.712 1.00 0.00 H +HETATM 492 X118 DSP D 1 -0.191 -1.069 -8.571 1.00 0.00 C +HETATM 493 X119 DSP D 1 0.196 -0.999 -9.599 1.00 0.00 H +HETATM 494 X120 DSP D 1 0.133 -0.155 -8.002 1.00 0.00 H +HETATM 495 X121 DSP D 1 0.306 -2.207 -7.741 1.00 0.00 C +HETATM 496 X122 DSP D 1 -0.386 -2.212 -6.923 1.00 0.00 H +HETATM 497 X123 DSP D 1 1.351 -2.097 -7.419 1.00 0.00 H +HETATM 498 X124 DSP D 1 0.272 -3.592 -8.342 1.00 0.00 C +HETATM 499 X125 DSP D 1 1.029 -3.539 -9.095 1.00 0.00 H +HETATM 500 X126 DSP D 1 -0.588 -3.739 -8.915 1.00 0.00 H +HETATM 501 X127 DSP D 1 0.624 -4.676 -7.375 1.00 0.00 C +HETATM 502 X128 DSP D 1 1.025 -4.312 -6.412 1.00 0.00 H +HETATM 503 X129 DSP D 1 1.314 -5.423 -7.888 1.00 0.00 H +HETATM 504 X130 DSP D 1 -0.626 -5.451 -7.102 1.00 0.00 C +HETATM 505 X131 DSP D 1 -0.830 -5.886 -8.113 1.00 0.00 H +HETATM 506 X132 DSP D 1 -1.386 -4.810 -6.714 1.00 0.00 H +HETATM 507 X133 DSP D 1 -0.410 -6.523 -6.093 1.00 0.00 C +HETATM 508 X134 DSP D 1 -0.045 -6.083 -5.211 1.00 0.00 H +HETATM 509 X135 DSP D 1 0.495 -7.039 -6.454 1.00 0.00 H +HETATM 510 X136 DSP D 1 -1.471 -7.549 -5.934 1.00 0.00 C +HETATM 511 X137 DSP D 1 -1.636 -8.027 -6.975 1.00 0.00 H +HETATM 512 X138 DSP D 1 -2.379 -7.123 -5.576 1.00 0.00 H +HETATM 513 X139 DSP D 1 -1.200 -8.591 -4.862 1.00 0.00 C +HETATM 514 X140 DSP D 1 -0.951 -8.126 -3.960 1.00 0.00 H +HETATM 515 X141 DSP D 1 -2.041 -9.129 -4.544 1.00 0.00 H +TER 516 DSP D 1 +HETATM 517 X000 DSP E 1 6.840 -6.117 -4.185 1.00 0.00 C +HETATM 518 X001 DSP E 1 7.214 -5.114 -3.904 1.00 0.00 H +HETATM 519 X002 DSP E 1 7.685 -6.554 -4.544 1.00 0.00 H +HETATM 520 X003 DSP E 1 6.610 -6.571 -3.263 1.00 0.00 H +HETATM 521 X004 DSP E 1 5.801 -6.228 -5.287 1.00 0.00 C +HETATM 522 X005 DSP E 1 4.854 -6.015 -4.889 1.00 0.00 H +HETATM 523 X006 DSP E 1 5.766 -7.271 -5.657 1.00 0.00 H +HETATM 524 X007 DSP E 1 6.117 -5.194 -6.315 1.00 0.00 C +HETATM 525 X008 DSP E 1 7.047 -5.338 -6.875 1.00 0.00 H +HETATM 526 X009 DSP E 1 6.297 -4.345 -5.691 1.00 0.00 H +HETATM 527 X010 DSP E 1 4.947 -4.908 -7.222 1.00 0.00 C +HETATM 528 X011 DSP E 1 4.148 -4.894 -6.459 1.00 0.00 H +HETATM 529 X012 DSP E 1 4.744 -5.748 -7.922 1.00 0.00 H +HETATM 530 X013 DSP E 1 5.030 -3.577 -8.016 1.00 0.00 C +HETATM 531 X014 DSP E 1 5.106 -3.849 -9.077 1.00 0.00 H +HETATM 532 X015 DSP E 1 5.970 -2.999 -7.772 1.00 0.00 H +HETATM 533 X016 DSP E 1 3.834 -2.636 -7.857 1.00 0.00 C +HETATM 534 X017 DSP E 1 2.971 -3.093 -7.344 1.00 0.00 H +HETATM 535 X018 DSP E 1 3.369 -2.583 -8.785 1.00 0.00 H +HETATM 536 X019 DSP E 1 4.149 -1.259 -7.181 1.00 0.00 C +HETATM 537 X020 DSP E 1 3.323 -0.614 -7.290 1.00 0.00 H +HETATM 538 X021 DSP E 1 5.029 -0.756 -7.627 1.00 0.00 H +HETATM 539 X022 DSP E 1 4.710 -1.516 -5.800 1.00 0.00 C +HETATM 540 X023 DSP E 1 4.922 -0.564 -5.345 1.00 0.00 H +HETATM 541 X024 DSP E 1 5.696 -2.009 -5.835 1.00 0.00 H +HETATM 542 X025 DSP E 1 3.887 -2.332 -4.835 1.00 0.00 C +HETATM 543 X026 DSP E 1 3.348 -3.227 -5.254 1.00 0.00 H +HETATM 544 X027 DSP E 1 3.074 -1.652 -4.507 1.00 0.00 H +HETATM 545 X028 DSP E 1 4.732 -2.764 -3.660 1.00 0.00 C +HETATM 546 X029 DSP E 1 5.825 -2.879 -3.902 1.00 0.00 H +HETATM 547 X030 DSP E 1 4.446 -3.798 -3.474 1.00 0.00 H +HETATM 548 X031 DSP E 1 4.536 -2.043 -2.396 1.00 0.00 C +HETATM 549 X032 DSP E 1 5.175 -2.668 -1.702 1.00 0.00 H +HETATM 550 X033 DSP E 1 3.496 -2.211 -2.108 1.00 0.00 H +HETATM 551 X034 DSP E 1 5.005 -0.560 -2.440 1.00 0.00 C +HETATM 552 X035 DSP E 1 6.065 -0.437 -2.663 1.00 0.00 H +HETATM 553 X036 DSP E 1 4.444 0.025 -3.162 1.00 0.00 H +HETATM 554 X037 DSP E 1 4.771 0.390 -1.212 1.00 0.00 C +HETATM 555 X038 DSP E 1 3.757 0.248 -0.840 1.00 0.00 H +HETATM 556 X039 DSP E 1 4.783 1.381 -1.497 1.00 0.00 H +HETATM 557 X040 DSP E 1 5.712 0.060 -0.105 1.00 0.00 C +HETATM 558 X041 DSP E 1 5.560 -0.916 -0.038 1.00 0.00 H +HETATM 559 X042 DSP E 1 6.726 0.262 -0.603 1.00 0.00 H +HETATM 560 X043 DSP E 1 5.450 0.673 1.330 1.00 0.00 C +HETATM 561 X044 DSP E 1 4.384 0.392 1.629 1.00 0.00 H +HETATM 562 X045 DSP E 1 5.504 1.755 1.328 1.00 0.00 H +HETATM 563 X046 DSP E 1 6.451 0.094 2.375 1.00 0.00 C +HETATM 564 X047 DSP E 1 6.212 0.408 3.406 1.00 0.00 H +HETATM 565 X048 DSP E 1 7.361 0.415 2.074 1.00 0.00 H +HETATM 566 X049 DSP E 1 6.458 -1.355 2.465 1.00 0.00 C +HETATM 567 X050 DSP E 1 6.218 -1.934 1.543 1.00 0.00 H +HETATM 568 X051 DSP E 1 7.469 -1.679 2.663 1.00 0.00 H +HETATM 569 X052 DSP E 1 5.738 -1.996 3.565 1.00 0.00 C +HETATM 570 X053 DSP E 1 4.617 -1.668 3.939 1.00 0.00 O +HETATM 571 X054 DSP E 1 6.442 -3.130 4.015 1.00 0.00 O +HETATM 572 X055 DSP E 1 5.918 -3.730 5.137 1.00 0.00 C +HETATM 573 X056 DSP E 1 6.572 -3.389 5.930 1.00 0.00 H +HETATM 574 X057 DSP E 1 4.868 -3.389 5.312 1.00 0.00 H +HETATM 575 X058 DSP E 1 6.013 -5.252 5.098 1.00 0.00 C +HETATM 576 X059 DSP E 1 5.100 -5.616 4.610 1.00 0.00 H +HETATM 577 X060 DSP E 1 5.998 -5.861 6.462 1.00 0.00 C +HETATM 578 X061 DSP E 1 6.646 -5.210 7.109 1.00 0.00 H +HETATM 579 X062 DSP E 1 6.536 -6.835 6.367 1.00 0.00 H +HETATM 580 X063 DSP E 1 4.646 -6.159 6.871 1.00 0.00 O +HETATM 581 X064 DSP E 1 3.801 -5.224 7.740 1.00 0.00 P +HETATM 582 X065 DSP E 1 2.313 -5.246 7.260 1.00 0.00 O +HETATM 583 X066 DSP E 1 1.432 -4.144 7.456 1.00 0.00 C +HETATM 584 X067 DSP E 1 1.666 -3.216 6.882 1.00 0.00 H +HETATM 585 X068 DSP E 1 0.446 -4.385 7.128 1.00 0.00 H +HETATM 586 X069 DSP E 1 1.363 -3.808 8.993 1.00 0.00 C +HETATM 587 X070 DSP E 1 0.938 -4.668 9.553 1.00 0.00 H +HETATM 588 X071 DSP E 1 0.584 -3.000 9.038 1.00 0.00 H +HETATM 589 X072 DSP E 1 2.620 -3.198 9.769 1.00 0.00 N +HETATM 590 X073 DSP E 1 3.197 -4.068 9.952 1.00 0.00 H +HETATM 591 X074 DSP E 1 3.216 -2.495 9.284 1.00 0.00 H +HETATM 592 X075 DSP E 1 2.520 -2.754 10.717 1.00 0.00 H +HETATM 593 X076 DSP E 1 4.151 -3.791 7.484 1.00 0.00 O +HETATM 594 X077 DSP E 1 3.789 -5.667 9.124 1.00 0.00 O +HETATM 595 X078 DSP E 1 7.162 -5.602 4.288 1.00 0.00 O +HETATM 596 X079 DSP E 1 7.097 -6.796 3.649 1.00 0.00 C +HETATM 597 X080 DSP E 1 6.173 -7.602 3.677 1.00 0.00 O +HETATM 598 X081 DSP E 1 0.974 6.226 6.557 1.00 0.00 C +HETATM 599 X082 DSP E 1 0.040 6.862 6.585 1.00 0.00 H +HETATM 600 X083 DSP E 1 1.747 6.760 7.118 1.00 0.00 H +HETATM 601 X084 DSP E 1 0.825 5.201 6.923 1.00 0.00 H +HETATM 602 X085 DSP E 1 1.357 5.943 5.043 1.00 0.00 C +HETATM 603 X086 DSP E 1 1.756 6.912 4.551 1.00 0.00 H +HETATM 604 X087 DSP E 1 0.373 5.733 4.591 1.00 0.00 H +HETATM 605 X088 DSP E 1 2.072 4.658 4.738 1.00 0.00 C +HETATM 606 X089 DSP E 1 1.464 3.827 5.159 1.00 0.00 H +HETATM 607 X090 DSP E 1 2.903 4.522 5.389 1.00 0.00 H +HETATM 608 X091 DSP E 1 2.394 4.189 3.311 1.00 0.00 C +HETATM 609 X092 DSP E 1 3.073 4.866 2.881 1.00 0.00 H +HETATM 610 X093 DSP E 1 1.470 4.191 2.741 1.00 0.00 H +HETATM 611 X094 DSP E 1 2.853 2.698 3.284 1.00 0.00 C +HETATM 612 X095 DSP E 1 2.530 2.237 4.135 1.00 0.00 H +HETATM 613 X096 DSP E 1 3.961 2.664 3.299 1.00 0.00 H +HETATM 614 X097 DSP E 1 2.258 2.002 2.013 1.00 0.00 C +HETATM 615 X098 DSP E 1 2.927 2.172 1.152 1.00 0.00 H +HETATM 616 X099 DSP E 1 1.297 2.382 1.655 1.00 0.00 H +HETATM 617 X100 DSP E 1 1.871 0.576 2.326 1.00 0.00 C +HETATM 618 X101 DSP E 1 0.941 0.656 2.814 1.00 0.00 H +HETATM 619 X102 DSP E 1 2.623 0.133 2.960 1.00 0.00 H +HETATM 620 X103 DSP E 1 1.540 -0.284 1.073 1.00 0.00 C +HETATM 621 X104 DSP E 1 1.922 0.104 0.112 1.00 0.00 H +HETATM 622 X105 DSP E 1 0.434 -0.180 0.914 1.00 0.00 H +HETATM 623 X106 DSP E 1 1.817 -1.748 1.417 1.00 0.00 C +HETATM 624 X107 DSP E 1 1.004 -2.230 0.891 1.00 0.00 H +HETATM 625 X108 DSP E 1 1.714 -2.102 2.469 1.00 0.00 H +HETATM 626 X109 DSP E 1 3.102 -2.245 0.976 1.00 0.00 C +HETATM 627 X110 DSP E 1 3.857 -1.630 1.339 1.00 0.00 H +HETATM 628 X111 DSP E 1 3.135 -2.119 -0.066 1.00 0.00 H +HETATM 629 X112 DSP E 1 3.464 -3.563 1.430 1.00 0.00 C +HETATM 630 X113 DSP E 1 2.651 -4.188 1.339 1.00 0.00 H +HETATM 631 X114 DSP E 1 3.761 -3.439 2.466 1.00 0.00 H +HETATM 632 X115 DSP E 1 4.608 -4.054 0.592 1.00 0.00 C +HETATM 633 X116 DSP E 1 5.242 -3.179 0.286 1.00 0.00 H +HETATM 634 X117 DSP E 1 4.193 -4.544 -0.309 1.00 0.00 H +HETATM 635 X118 DSP E 1 5.555 -5.008 1.267 1.00 0.00 C +HETATM 636 X119 DSP E 1 5.011 -5.848 1.685 1.00 0.00 H +HETATM 637 X120 DSP E 1 6.052 -4.537 2.042 1.00 0.00 H +HETATM 638 X121 DSP E 1 6.519 -5.410 0.158 1.00 0.00 C +HETATM 639 X122 DSP E 1 6.667 -4.583 -0.517 1.00 0.00 H +HETATM 640 X123 DSP E 1 6.132 -6.168 -0.518 1.00 0.00 H +HETATM 641 X124 DSP E 1 7.892 -6.027 0.517 1.00 0.00 C +HETATM 642 X125 DSP E 1 8.480 -5.285 1.037 1.00 0.00 H +HETATM 643 X126 DSP E 1 8.437 -6.072 -0.451 1.00 0.00 H +HETATM 644 X127 DSP E 1 7.961 -7.391 1.340 1.00 0.00 C +HETATM 645 X128 DSP E 1 8.745 -8.008 0.905 1.00 0.00 H +HETATM 646 X129 DSP E 1 7.004 -7.961 1.281 1.00 0.00 H +HETATM 647 X130 DSP E 1 8.331 -7.148 2.831 1.00 0.00 C +HETATM 648 X131 DSP E 1 8.830 -8.038 3.228 1.00 0.00 H +HETATM 649 X132 DSP E 1 8.930 -6.255 2.762 1.00 0.00 H +TER 650 DSP E 1 +HETATM 651 X000 DSP F 1 8.308 5.451 -6.174 1.00 0.00 C +HETATM 652 X001 DSP F 1 7.311 5.876 -6.181 1.00 0.00 H +HETATM 653 X002 DSP F 1 8.356 4.560 -6.813 1.00 0.00 H +HETATM 654 X003 DSP F 1 8.839 6.139 -6.848 1.00 0.00 H +HETATM 655 X004 DSP F 1 9.159 5.267 -4.887 1.00 0.00 C +HETATM 656 X005 DSP F 1 8.498 4.751 -4.144 1.00 0.00 H +HETATM 657 X006 DSP F 1 9.530 6.241 -4.449 1.00 0.00 H +HETATM 658 X007 DSP F 1 10.390 4.414 -5.082 1.00 0.00 C +HETATM 659 X008 DSP F 1 10.952 4.943 -5.762 1.00 0.00 H +HETATM 660 X009 DSP F 1 10.120 3.525 -5.726 1.00 0.00 H +HETATM 661 X010 DSP F 1 11.226 4.089 -3.785 1.00 0.00 C +HETATM 662 X011 DSP F 1 11.278 4.946 -3.078 1.00 0.00 H +HETATM 663 X012 DSP F 1 12.279 4.003 -4.073 1.00 0.00 H +HETATM 664 X013 DSP F 1 10.850 2.793 -3.162 1.00 0.00 C +HETATM 665 X014 DSP F 1 11.446 1.895 -3.409 1.00 0.00 H +HETATM 666 X015 DSP F 1 9.838 2.578 -3.523 1.00 0.00 H +HETATM 667 X016 DSP F 1 10.841 2.926 -1.676 1.00 0.00 C +HETATM 668 X017 DSP F 1 10.281 3.816 -1.512 1.00 0.00 H +HETATM 669 X018 DSP F 1 11.849 3.076 -1.206 1.00 0.00 H +HETATM 670 X019 DSP F 1 10.192 1.753 -1.040 1.00 0.00 C +HETATM 671 X020 DSP F 1 10.904 0.860 -1.059 1.00 0.00 H +HETATM 672 X021 DSP F 1 9.338 1.454 -1.684 1.00 0.00 H +HETATM 673 X022 DSP F 1 9.677 2.016 0.372 1.00 0.00 C +HETATM 674 X023 DSP F 1 10.573 2.326 0.929 1.00 0.00 H +HETATM 675 X024 DSP F 1 9.327 1.116 0.887 1.00 0.00 H +HETATM 676 X025 DSP F 1 8.570 2.984 0.515 1.00 0.00 C +HETATM 677 X026 DSP F 1 7.706 2.562 -0.064 1.00 0.00 H +HETATM 678 X027 DSP F 1 8.755 3.956 0.117 1.00 0.00 H +HETATM 679 X028 DSP F 1 8.361 3.254 1.985 1.00 0.00 C +HETATM 680 X029 DSP F 1 9.188 3.729 2.547 1.00 0.00 H +HETATM 681 X030 DSP F 1 8.229 2.285 2.480 1.00 0.00 H +HETATM 682 X031 DSP F 1 7.144 4.221 2.269 1.00 0.00 C +HETATM 683 X032 DSP F 1 6.185 3.862 1.852 1.00 0.00 H +HETATM 684 X033 DSP F 1 7.318 5.200 1.768 1.00 0.00 H +HETATM 685 X034 DSP F 1 6.975 4.404 3.735 1.00 0.00 C +HETATM 686 X035 DSP F 1 7.811 4.893 4.228 1.00 0.00 H +HETATM 687 X036 DSP F 1 6.930 3.409 4.187 1.00 0.00 H +HETATM 688 X037 DSP F 1 5.688 5.065 4.120 1.00 0.00 C +HETATM 689 X038 DSP F 1 4.790 4.580 3.680 1.00 0.00 H +HETATM 690 X039 DSP F 1 5.716 6.050 3.673 1.00 0.00 H +HETATM 691 X040 DSP F 1 5.578 5.202 5.670 1.00 0.00 C +HETATM 692 X041 DSP F 1 6.513 5.619 6.072 1.00 0.00 H +HETATM 693 X042 DSP F 1 4.936 6.028 5.967 1.00 0.00 H +HETATM 694 X043 DSP F 1 5.286 3.769 6.362 1.00 0.00 C +HETATM 695 X044 DSP F 1 5.708 2.907 5.913 1.00 0.00 H +HETATM 696 X045 DSP F 1 4.210 3.511 6.349 1.00 0.00 H +HETATM 697 X046 DSP F 1 5.587 3.700 7.881 1.00 0.00 C +HETATM 698 X047 DSP F 1 5.200 2.872 8.379 1.00 0.00 H +HETATM 699 X048 DSP F 1 5.107 4.523 8.304 1.00 0.00 H +HETATM 700 X049 DSP F 1 6.983 3.772 8.353 1.00 0.00 C +HETATM 701 X050 DSP F 1 7.353 4.822 8.257 1.00 0.00 H +HETATM 702 X051 DSP F 1 7.050 3.622 9.457 1.00 0.00 H +HETATM 703 X052 DSP F 1 8.017 2.750 7.745 1.00 0.00 C +HETATM 704 X053 DSP F 1 9.227 2.838 7.859 1.00 0.00 O +HETATM 705 X054 DSP F 1 7.419 1.703 7.271 1.00 0.00 O +HETATM 706 X055 DSP F 1 8.345 0.579 6.942 1.00 0.00 C +HETATM 707 X056 DSP F 1 8.914 0.450 7.862 1.00 0.00 H +HETATM 708 X057 DSP F 1 8.936 0.995 6.108 1.00 0.00 H +HETATM 709 X058 DSP F 1 7.553 -0.710 6.604 1.00 0.00 C +HETATM 710 X059 DSP F 1 6.833 -0.489 5.785 1.00 0.00 H +HETATM 711 X060 DSP F 1 6.779 -1.346 7.734 1.00 0.00 C +HETATM 712 X061 DSP F 1 7.376 -1.778 8.578 1.00 0.00 H +HETATM 713 X062 DSP F 1 6.248 -2.186 7.384 1.00 0.00 H +HETATM 714 X063 DSP F 1 5.856 -0.310 8.127 1.00 0.00 O +HETATM 715 X064 DSP F 1 5.035 -0.354 9.487 1.00 0.00 P +HETATM 716 X065 DSP F 1 3.576 -0.810 9.084 1.00 0.00 O +HETATM 717 X066 DSP F 1 2.846 -0.108 8.148 1.00 0.00 C +HETATM 718 X067 DSP F 1 2.911 1.002 8.368 1.00 0.00 H +HETATM 719 X068 DSP F 1 1.806 -0.386 8.273 1.00 0.00 H +HETATM 720 X069 DSP F 1 3.192 -0.420 6.673 1.00 0.00 C +HETATM 721 X070 DSP F 1 3.674 -1.408 6.732 1.00 0.00 H +HETATM 722 X071 DSP F 1 4.105 0.545 6.170 1.00 0.00 O +HETATM 723 X072 DSP F 1 4.950 0.488 6.674 1.00 0.00 H +HETATM 724 X073 DSP F 1 1.894 -0.439 5.807 1.00 0.00 C +HETATM 725 X074 DSP F 1 0.985 -0.638 6.367 1.00 0.00 H +HETATM 726 X075 DSP F 1 1.810 0.502 5.302 1.00 0.00 H +HETATM 727 X076 DSP F 1 5.013 0.975 10.081 1.00 0.00 O +HETATM 728 X077 DSP F 1 5.608 -1.395 10.297 1.00 0.00 O +HETATM 729 X078 DSP F 1 8.494 -1.710 6.009 1.00 0.00 O +HETATM 730 X079 DSP F 1 9.085 -1.429 4.886 1.00 0.00 C +HETATM 731 X080 DSP F 1 9.013 -0.357 4.333 1.00 0.00 O +HETATM 732 X081 DSP F 1 1.955 -1.482 4.825 1.00 0.00 O +HETATM 733 X082 DSP F 1 2.867 -1.311 4.417 1.00 0.00 H +HETATM 734 X083 DSP F 1 3.315 5.454 -0.240 1.00 0.00 C +HETATM 735 X084 DSP F 1 3.091 6.346 0.219 1.00 0.00 H +HETATM 736 X085 DSP F 1 3.115 4.703 0.537 1.00 0.00 H +HETATM 737 X086 DSP F 1 2.485 5.460 -0.988 1.00 0.00 H +HETATM 738 X087 DSP F 1 4.692 5.563 -0.810 1.00 0.00 C +HETATM 739 X088 DSP F 1 4.896 6.515 -1.239 1.00 0.00 H +HETATM 740 X089 DSP F 1 5.360 5.490 0.095 1.00 0.00 H +HETATM 741 X090 DSP F 1 5.071 4.380 -1.663 1.00 0.00 C +HETATM 742 X091 DSP F 1 4.281 4.010 -2.250 1.00 0.00 H +HETATM 743 X092 DSP F 1 5.220 3.536 -0.981 1.00 0.00 H +HETATM 744 X093 DSP F 1 6.441 4.424 -2.350 1.00 0.00 C +HETATM 745 X094 DSP F 1 7.096 4.661 -1.492 1.00 0.00 H +HETATM 746 X095 DSP F 1 6.548 5.192 -3.018 1.00 0.00 H +HETATM 747 X096 DSP F 1 7.015 3.075 -2.815 1.00 0.00 C +HETATM 748 X097 DSP F 1 6.946 2.178 -2.058 1.00 0.00 H +HETATM 749 X098 DSP F 1 8.090 3.126 -2.826 1.00 0.00 H +HETATM 750 X099 DSP F 1 6.717 2.545 -4.157 1.00 0.00 C +HETATM 751 X100 DSP F 1 6.382 3.290 -4.931 1.00 0.00 H +HETATM 752 X101 DSP F 1 5.832 1.979 -3.997 1.00 0.00 H +HETATM 753 X102 DSP F 1 7.580 1.604 -5.028 1.00 0.00 C +HETATM 754 X103 DSP F 1 8.471 2.171 -5.140 1.00 0.00 H +HETATM 755 X104 DSP F 1 7.110 1.385 -6.046 1.00 0.00 H +HETATM 756 X105 DSP F 1 7.918 0.267 -4.321 1.00 0.00 C +HETATM 757 X106 DSP F 1 7.093 -0.408 -4.490 1.00 0.00 H +HETATM 758 X107 DSP F 1 7.977 0.597 -3.260 1.00 0.00 H +HETATM 759 X108 DSP F 1 9.162 -0.573 -4.675 1.00 0.00 C +HETATM 760 X109 DSP F 1 10.050 0.022 -4.429 1.00 0.00 H +HETATM 761 X110 DSP F 1 9.273 -0.706 -5.733 1.00 0.00 H +HETATM 762 X111 DSP F 1 9.270 -1.885 -3.920 1.00 0.00 C +HETATM 763 X112 DSP F 1 10.081 -2.503 -4.286 1.00 0.00 H +HETATM 764 X113 DSP F 1 8.380 -2.535 -4.145 1.00 0.00 H +HETATM 765 X114 DSP F 1 9.533 -1.706 -2.470 1.00 0.00 C +HETATM 766 X115 DSP F 1 9.327 -0.660 -2.125 1.00 0.00 H +HETATM 767 X116 DSP F 1 10.603 -1.940 -2.277 1.00 0.00 H +HETATM 768 X117 DSP F 1 8.777 -2.720 -1.523 1.00 0.00 C +HETATM 769 X118 DSP F 1 9.301 -3.694 -1.751 1.00 0.00 H +HETATM 770 X119 DSP F 1 7.765 -2.723 -1.769 1.00 0.00 H +HETATM 771 X120 DSP F 1 8.847 -2.286 -0.072 1.00 0.00 C +HETATM 772 X121 DSP F 1 8.207 -2.853 0.607 1.00 0.00 H +HETATM 773 X122 DSP F 1 8.453 -1.260 -0.135 1.00 0.00 H +HETATM 774 X123 DSP F 1 10.242 -2.093 0.503 1.00 0.00 C +HETATM 775 X124 DSP F 1 10.703 -1.204 -0.011 1.00 0.00 H +HETATM 776 X125 DSP F 1 10.850 -2.994 0.259 1.00 0.00 H +HETATM 777 X126 DSP F 1 10.251 -1.723 1.997 1.00 0.00 C +HETATM 778 X127 DSP F 1 9.499 -0.953 2.077 1.00 0.00 H +HETATM 779 X128 DSP F 1 11.266 -1.338 2.247 1.00 0.00 H +HETATM 780 X129 DSP F 1 9.969 -2.839 3.002 1.00 0.00 C +HETATM 781 X130 DSP F 1 10.667 -3.643 2.796 1.00 0.00 H +HETATM 782 X131 DSP F 1 8.977 -3.225 2.831 1.00 0.00 H +HETATM 783 X132 DSP F 1 10.091 -2.472 4.479 1.00 0.00 C +HETATM 784 X133 DSP F 1 9.993 -3.359 5.054 1.00 0.00 H +HETATM 785 X134 DSP F 1 11.082 -2.061 4.755 1.00 0.00 H +TER 786 DSP F 1 +ENDMDL +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 +CONECT 48 47 +CONECT 49 47 50 +CONECT 50 49 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 54 55 73 +CONECT 54 53 +CONECT 55 53 56 57 58 +CONECT 56 55 +CONECT 57 55 +CONECT 58 55 59 +CONECT 59 58 60 71 72 +CONECT 60 59 61 +CONECT 61 60 62 63 64 +CONECT 62 61 +CONECT 63 61 +CONECT 64 61 65 66 68 +CONECT 65 64 +CONECT 66 64 67 +CONECT 67 66 +CONECT 68 64 69 70 76 +CONECT 69 68 +CONECT 70 68 +CONECT 71 59 +CONECT 72 59 +CONECT 73 53 74 +CONECT 74 73 75 121 +CONECT 75 74 +CONECT 76 68 77 +CONECT 77 76 +CONECT 78 79 80 81 82 +CONECT 79 78 +CONECT 80 78 +CONECT 81 78 +CONECT 82 78 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 86 87 88 +CONECT 86 85 +CONECT 87 85 +CONECT 88 85 89 90 91 +CONECT 89 88 +CONECT 90 88 +CONECT 91 88 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 100 104 105 106 +CONECT 104 103 +CONECT 105 103 +CONECT 106 103 107 108 109 +CONECT 107 106 +CONECT 108 106 +CONECT 109 106 110 111 112 +CONECT 110 109 +CONECT 111 109 +CONECT 112 109 113 114 115 +CONECT 113 112 +CONECT 114 112 +CONECT 115 112 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 119 120 121 +CONECT 119 118 +CONECT 120 118 +CONECT 121 74 118 122 123 +CONECT 122 121 +CONECT 123 121 +CONECT 125 126 127 128 129 +CONECT 126 125 +CONECT 127 125 +CONECT 128 125 +CONECT 129 125 130 131 132 +CONECT 130 129 +CONECT 131 129 +CONECT 132 129 133 134 135 +CONECT 133 132 +CONECT 134 132 +CONECT 135 132 136 137 138 +CONECT 136 135 +CONECT 137 135 +CONECT 138 135 139 140 141 +CONECT 139 138 +CONECT 140 138 +CONECT 141 138 142 143 144 +CONECT 142 141 +CONECT 143 141 +CONECT 144 141 145 146 147 +CONECT 145 144 +CONECT 146 144 +CONECT 147 144 148 149 150 +CONECT 148 147 +CONECT 149 147 +CONECT 150 147 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 162 +CONECT 160 159 +CONECT 161 159 +CONECT 162 159 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 167 168 +CONECT 166 165 +CONECT 167 165 +CONECT 168 165 169 170 171 +CONECT 169 168 +CONECT 170 168 +CONECT 171 168 172 173 +CONECT 172 171 +CONECT 173 171 174 +CONECT 174 173 175 176 177 +CONECT 175 174 +CONECT 176 174 +CONECT 177 174 178 179 197 +CONECT 178 177 +CONECT 179 177 180 181 182 +CONECT 180 179 +CONECT 181 179 +CONECT 182 179 183 +CONECT 183 182 184 195 196 +CONECT 184 183 185 +CONECT 185 184 186 187 188 +CONECT 186 185 +CONECT 187 185 +CONECT 188 185 189 190 194 +CONECT 189 188 +CONECT 190 188 191 192 193 +CONECT 191 190 +CONECT 192 190 +CONECT 193 190 +CONECT 194 188 200 201 +CONECT 195 183 +CONECT 196 183 +CONECT 197 177 198 +CONECT 198 197 199 245 +CONECT 199 198 +CONECT 200 194 +CONECT 201 194 +CONECT 202 203 204 205 206 +CONECT 203 202 +CONECT 204 202 +CONECT 205 202 +CONECT 206 202 207 208 209 +CONECT 207 206 +CONECT 208 206 +CONECT 209 206 210 211 212 +CONECT 210 209 +CONECT 211 209 +CONECT 212 209 213 214 215 +CONECT 213 212 +CONECT 214 212 +CONECT 215 212 216 217 218 +CONECT 216 215 +CONECT 217 215 +CONECT 218 215 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 224 +CONECT 222 221 +CONECT 223 221 +CONECT 224 221 225 226 227 +CONECT 225 224 +CONECT 226 224 +CONECT 227 224 228 229 230 +CONECT 228 227 +CONECT 229 227 +CONECT 230 227 231 232 233 +CONECT 231 230 +CONECT 232 230 +CONECT 233 230 234 235 236 +CONECT 234 233 +CONECT 235 233 +CONECT 236 233 237 238 239 +CONECT 237 236 +CONECT 238 236 +CONECT 239 236 240 241 242 +CONECT 240 239 +CONECT 241 239 +CONECT 242 239 243 244 245 +CONECT 243 242 +CONECT 244 242 +CONECT 245 198 242 246 247 +CONECT 246 245 +CONECT 247 245 +CONECT 249 250 251 252 253 +CONECT 250 249 +CONECT 251 249 +CONECT 252 249 +CONECT 253 249 254 255 256 +CONECT 254 253 +CONECT 255 253 +CONECT 256 253 257 258 259 +CONECT 257 256 +CONECT 258 256 +CONECT 259 256 260 261 262 +CONECT 260 259 +CONECT 261 259 +CONECT 262 259 263 264 265 +CONECT 263 262 +CONECT 264 262 +CONECT 265 262 266 267 268 +CONECT 266 265 +CONECT 267 265 +CONECT 268 265 269 270 271 +CONECT 269 268 +CONECT 270 268 +CONECT 271 268 272 273 274 +CONECT 272 271 +CONECT 273 271 +CONECT 274 271 275 276 277 +CONECT 275 274 +CONECT 276 274 +CONECT 277 274 278 279 280 +CONECT 278 277 +CONECT 279 277 +CONECT 280 277 281 282 283 +CONECT 281 280 +CONECT 282 280 +CONECT 283 280 284 285 286 +CONECT 284 283 +CONECT 285 283 +CONECT 286 283 287 288 289 +CONECT 287 286 +CONECT 288 286 +CONECT 289 286 290 291 292 +CONECT 290 289 +CONECT 291 289 +CONECT 292 289 293 294 295 +CONECT 293 292 +CONECT 294 292 +CONECT 295 292 296 297 298 +CONECT 296 295 +CONECT 297 295 +CONECT 298 295 299 300 301 +CONECT 299 298 +CONECT 300 298 +CONECT 301 298 302 303 +CONECT 302 301 +CONECT 303 301 304 +CONECT 304 303 305 306 307 +CONECT 305 304 +CONECT 306 304 +CONECT 307 304 308 309 318 +CONECT 308 307 +CONECT 309 307 310 311 312 +CONECT 310 309 +CONECT 311 309 +CONECT 312 309 313 +CONECT 313 312 314 316 317 +CONECT 314 313 315 +CONECT 315 314 +CONECT 316 313 +CONECT 317 313 +CONECT 318 307 319 +CONECT 319 318 320 370 +CONECT 320 319 +CONECT 321 322 323 324 325 +CONECT 322 321 +CONECT 323 321 +CONECT 324 321 +CONECT 325 321 326 327 328 +CONECT 326 325 +CONECT 327 325 +CONECT 328 325 329 330 331 +CONECT 329 328 +CONECT 330 328 +CONECT 331 328 332 333 334 +CONECT 332 331 +CONECT 333 331 +CONECT 334 331 335 336 337 +CONECT 335 334 +CONECT 336 334 +CONECT 337 334 338 339 340 +CONECT 338 337 +CONECT 339 337 +CONECT 340 337 341 342 343 +CONECT 341 340 +CONECT 342 340 +CONECT 343 340 344 345 346 +CONECT 344 343 +CONECT 345 343 +CONECT 346 343 347 348 349 +CONECT 347 346 +CONECT 348 346 +CONECT 349 346 350 351 352 +CONECT 350 349 +CONECT 351 349 +CONECT 352 349 353 354 355 +CONECT 353 352 +CONECT 354 352 +CONECT 355 352 356 357 358 +CONECT 356 355 +CONECT 357 355 +CONECT 358 355 359 360 361 +CONECT 359 358 +CONECT 360 358 +CONECT 361 358 362 363 364 +CONECT 362 361 +CONECT 363 361 +CONECT 364 361 365 366 367 +CONECT 365 364 +CONECT 366 364 +CONECT 367 364 368 369 370 +CONECT 368 367 +CONECT 369 367 +CONECT 370 319 367 371 372 +CONECT 371 370 +CONECT 372 370 +CONECT 374 375 376 377 378 +CONECT 375 374 +CONECT 376 374 +CONECT 377 374 +CONECT 378 374 379 380 381 +CONECT 379 378 +CONECT 380 378 +CONECT 381 378 382 383 384 +CONECT 382 381 +CONECT 383 381 +CONECT 384 381 385 386 387 +CONECT 385 384 +CONECT 386 384 +CONECT 387 384 388 389 390 +CONECT 388 387 +CONECT 389 387 +CONECT 390 387 391 392 393 +CONECT 391 390 +CONECT 392 390 +CONECT 393 390 394 395 396 +CONECT 394 393 +CONECT 395 393 +CONECT 396 393 397 398 399 +CONECT 397 396 +CONECT 398 396 +CONECT 399 396 400 401 402 +CONECT 400 399 +CONECT 401 399 +CONECT 402 399 403 404 405 +CONECT 403 402 +CONECT 404 402 +CONECT 405 402 406 407 408 +CONECT 406 405 +CONECT 407 405 +CONECT 408 405 409 410 411 +CONECT 409 408 +CONECT 410 408 +CONECT 411 408 412 413 414 +CONECT 412 411 +CONECT 413 411 +CONECT 414 411 415 416 417 +CONECT 415 414 +CONECT 416 414 +CONECT 417 414 418 419 420 +CONECT 418 417 +CONECT 419 417 +CONECT 420 417 421 422 423 +CONECT 421 420 +CONECT 422 420 +CONECT 423 420 424 425 426 +CONECT 424 423 +CONECT 425 423 +CONECT 426 423 427 428 +CONECT 427 426 +CONECT 428 426 429 +CONECT 429 428 430 431 432 +CONECT 430 429 +CONECT 431 429 +CONECT 432 429 433 434 461 +CONECT 433 432 +CONECT 434 432 435 436 437 +CONECT 435 434 +CONECT 436 434 +CONECT 437 434 438 +CONECT 438 437 439 459 460 +CONECT 439 438 440 +CONECT 440 439 441 442 443 +CONECT 441 440 +CONECT 442 440 +CONECT 443 440 444 445 446 +CONECT 444 443 +CONECT 445 443 +CONECT 446 443 447 451 455 +CONECT 447 446 448 449 450 +CONECT 448 447 +CONECT 449 447 +CONECT 450 447 +CONECT 451 446 452 453 454 +CONECT 452 451 +CONECT 453 451 +CONECT 454 451 +CONECT 455 446 456 457 458 +CONECT 456 455 +CONECT 457 455 +CONECT 458 455 +CONECT 459 438 +CONECT 460 438 +CONECT 461 432 462 +CONECT 462 461 463 513 +CONECT 463 462 +CONECT 464 465 466 467 468 +CONECT 465 464 +CONECT 466 464 +CONECT 467 464 +CONECT 468 464 469 470 471 +CONECT 469 468 +CONECT 470 468 +CONECT 471 468 472 473 474 +CONECT 472 471 +CONECT 473 471 +CONECT 474 471 475 476 477 +CONECT 475 474 +CONECT 476 474 +CONECT 477 474 478 479 480 +CONECT 478 477 +CONECT 479 477 +CONECT 480 477 481 482 483 +CONECT 481 480 +CONECT 482 480 +CONECT 483 480 484 485 486 +CONECT 484 483 +CONECT 485 483 +CONECT 486 483 487 488 489 +CONECT 487 486 +CONECT 488 486 +CONECT 489 486 490 491 492 +CONECT 490 489 +CONECT 491 489 +CONECT 492 489 493 494 495 +CONECT 493 492 +CONECT 494 492 +CONECT 495 492 496 497 498 +CONECT 496 495 +CONECT 497 495 +CONECT 498 495 499 500 501 +CONECT 499 498 +CONECT 500 498 +CONECT 501 498 502 503 504 +CONECT 502 501 +CONECT 503 501 +CONECT 504 501 505 506 507 +CONECT 505 504 +CONECT 506 504 +CONECT 507 504 508 509 510 +CONECT 508 507 +CONECT 509 507 +CONECT 510 507 511 512 513 +CONECT 511 510 +CONECT 512 510 +CONECT 513 462 510 514 515 +CONECT 514 513 +CONECT 515 513 +CONECT 517 518 519 520 521 +CONECT 518 517 +CONECT 519 517 +CONECT 520 517 +CONECT 521 517 522 523 524 +CONECT 522 521 +CONECT 523 521 +CONECT 524 521 525 526 527 +CONECT 525 524 +CONECT 526 524 +CONECT 527 524 528 529 530 +CONECT 528 527 +CONECT 529 527 +CONECT 530 527 531 532 533 +CONECT 531 530 +CONECT 532 530 +CONECT 533 530 534 535 536 +CONECT 534 533 +CONECT 535 533 +CONECT 536 533 537 538 539 +CONECT 537 536 +CONECT 538 536 +CONECT 539 536 540 541 542 +CONECT 540 539 +CONECT 541 539 +CONECT 542 539 543 544 545 +CONECT 543 542 +CONECT 544 542 +CONECT 545 542 546 547 548 +CONECT 546 545 +CONECT 547 545 +CONECT 548 545 549 550 551 +CONECT 549 548 +CONECT 550 548 +CONECT 551 548 552 553 554 +CONECT 552 551 +CONECT 553 551 +CONECT 554 551 555 556 557 +CONECT 555 554 +CONECT 556 554 +CONECT 557 554 558 559 560 +CONECT 558 557 +CONECT 559 557 +CONECT 560 557 561 562 563 +CONECT 561 560 +CONECT 562 560 +CONECT 563 560 564 565 566 +CONECT 564 563 +CONECT 565 563 +CONECT 566 563 567 568 569 +CONECT 567 566 +CONECT 568 566 +CONECT 569 566 570 571 +CONECT 570 569 +CONECT 571 569 572 +CONECT 572 571 573 574 575 +CONECT 573 572 +CONECT 574 572 +CONECT 575 572 576 577 595 +CONECT 576 575 +CONECT 577 575 578 579 580 +CONECT 578 577 +CONECT 579 577 +CONECT 580 577 581 +CONECT 581 580 582 593 594 +CONECT 582 581 583 +CONECT 583 582 584 585 586 +CONECT 584 583 +CONECT 585 583 +CONECT 586 583 587 588 589 +CONECT 587 586 +CONECT 588 586 +CONECT 589 586 590 591 592 +CONECT 590 589 +CONECT 591 589 +CONECT 592 589 +CONECT 593 581 +CONECT 594 581 +CONECT 595 575 596 +CONECT 596 595 597 647 +CONECT 597 596 +CONECT 598 599 600 601 602 +CONECT 599 598 +CONECT 600 598 +CONECT 601 598 +CONECT 602 598 603 604 605 +CONECT 603 602 +CONECT 604 602 +CONECT 605 602 606 607 608 +CONECT 606 605 +CONECT 607 605 +CONECT 608 605 609 610 611 +CONECT 609 608 +CONECT 610 608 +CONECT 611 608 612 613 614 +CONECT 612 611 +CONECT 613 611 +CONECT 614 611 615 616 617 +CONECT 615 614 +CONECT 616 614 +CONECT 617 614 618 619 620 +CONECT 618 617 +CONECT 619 617 +CONECT 620 617 621 622 623 +CONECT 621 620 +CONECT 622 620 +CONECT 623 620 624 625 626 +CONECT 624 623 +CONECT 625 623 +CONECT 626 623 627 628 629 +CONECT 627 626 +CONECT 628 626 +CONECT 629 626 630 631 632 +CONECT 630 629 +CONECT 631 629 +CONECT 632 629 633 634 635 +CONECT 633 632 +CONECT 634 632 +CONECT 635 632 636 637 638 +CONECT 636 635 +CONECT 637 635 +CONECT 638 635 639 640 641 +CONECT 639 638 +CONECT 640 638 +CONECT 641 638 642 643 644 +CONECT 642 641 +CONECT 643 641 +CONECT 644 641 645 646 647 +CONECT 645 644 +CONECT 646 644 +CONECT 647 596 644 648 649 +CONECT 648 647 +CONECT 649 647 +CONECT 651 652 653 654 655 +CONECT 652 651 +CONECT 653 651 +CONECT 654 651 +CONECT 655 651 656 657 658 +CONECT 656 655 +CONECT 657 655 +CONECT 658 655 659 660 661 +CONECT 659 658 +CONECT 660 658 +CONECT 661 658 662 663 664 +CONECT 662 661 +CONECT 663 661 +CONECT 664 661 665 666 667 +CONECT 665 664 +CONECT 666 664 +CONECT 667 664 668 669 670 +CONECT 668 667 +CONECT 669 667 +CONECT 670 667 671 672 673 +CONECT 671 670 +CONECT 672 670 +CONECT 673 670 674 675 676 +CONECT 674 673 +CONECT 675 673 +CONECT 676 673 677 678 679 +CONECT 677 676 +CONECT 678 676 +CONECT 679 676 680 681 682 +CONECT 680 679 +CONECT 681 679 +CONECT 682 679 683 684 685 +CONECT 683 682 +CONECT 684 682 +CONECT 685 682 686 687 688 +CONECT 686 685 +CONECT 687 685 +CONECT 688 685 689 690 691 +CONECT 689 688 +CONECT 690 688 +CONECT 691 688 692 693 694 +CONECT 692 691 +CONECT 693 691 +CONECT 694 691 695 696 697 +CONECT 695 694 +CONECT 696 694 +CONECT 697 694 698 699 700 +CONECT 698 697 +CONECT 699 697 +CONECT 700 697 701 702 703 +CONECT 701 700 +CONECT 702 700 +CONECT 703 700 704 705 +CONECT 704 703 +CONECT 705 703 706 +CONECT 706 705 707 708 709 +CONECT 707 706 +CONECT 708 706 +CONECT 709 706 710 711 729 +CONECT 710 709 +CONECT 711 709 712 713 714 +CONECT 712 711 +CONECT 713 711 +CONECT 714 711 715 +CONECT 715 714 716 727 728 +CONECT 716 715 717 +CONECT 717 716 718 719 720 +CONECT 718 717 +CONECT 719 717 +CONECT 720 717 721 722 724 +CONECT 721 720 +CONECT 722 720 723 +CONECT 723 722 +CONECT 724 720 725 726 732 +CONECT 725 724 +CONECT 726 724 +CONECT 727 715 +CONECT 728 715 +CONECT 729 709 730 +CONECT 730 729 731 783 +CONECT 731 730 +CONECT 732 724 733 +CONECT 733 732 +CONECT 734 735 736 737 738 +CONECT 735 734 +CONECT 736 734 +CONECT 737 734 +CONECT 738 734 739 740 741 +CONECT 739 738 +CONECT 740 738 +CONECT 741 738 742 743 744 +CONECT 742 741 +CONECT 743 741 +CONECT 744 741 745 746 747 +CONECT 745 744 +CONECT 746 744 +CONECT 747 744 748 749 750 +CONECT 748 747 +CONECT 749 747 +CONECT 750 747 751 752 753 +CONECT 751 750 +CONECT 752 750 +CONECT 753 750 754 755 756 +CONECT 754 753 +CONECT 755 753 +CONECT 756 753 757 758 759 +CONECT 757 756 +CONECT 758 756 +CONECT 759 756 760 761 762 +CONECT 760 759 +CONECT 761 759 +CONECT 762 759 763 764 765 +CONECT 763 762 +CONECT 764 762 +CONECT 765 762 766 767 768 +CONECT 766 765 +CONECT 767 765 +CONECT 768 765 769 770 771 +CONECT 769 768 +CONECT 770 768 +CONECT 771 768 772 773 774 +CONECT 772 771 +CONECT 773 771 +CONECT 774 771 775 776 777 +CONECT 775 774 +CONECT 776 774 +CONECT 777 774 778 779 780 +CONECT 778 777 +CONECT 779 777 +CONECT 780 777 781 782 783 +CONECT 781 780 +CONECT 782 780 +CONECT 783 730 780 784 785 +CONECT 784 783 +CONECT 785 783 +END diff --git a/amber/test/cases/lipid.12/test.0.leap b/amber/test/cases/lipid.12/test.0.leap new file mode 100644 index 00000000..cfc19d5a --- /dev/null +++ b/amber/test/cases/lipid.12/test.0.leap @@ -0,0 +1,18 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { ST PS ST } +chain_2 = sequence { PA PH- OL } +chain_3 = sequence { PA PC OL } +chain_4 = sequence { PA PE OL } +chain_5 = sequence { PA PGR OL } +chain_6 = sequence { PA PS OL } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.12/test.1.leap b/amber/test/cases/lipid.12/test.1.leap new file mode 100644 index 00000000..5daacb47 --- /dev/null +++ b/amber/test/cases/lipid.12/test.1.leap @@ -0,0 +1,18 @@ +source leaprc.lipid21 +chain_1 = sequence { ST PS ST } +chain_2 = sequence { PA PH- OL } +chain_3 = sequence { PA PC OL } +chain_4 = sequence { PA PE OL } +chain_5 = sequence { PA PGR OL } +chain_6 = sequence { PA PS OL } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +set chain_5 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 chain_6 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.12/test.json b/amber/test/cases/lipid.12/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.12/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.12/test.pdb b/amber/test/cases/lipid.12/test.pdb new file mode 100644 index 00000000..01cd03bf --- /dev/null +++ b/amber/test/cases/lipid.12/test.pdb @@ -0,0 +1,4626 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 DSP A 1 -1.889 11.603 0.751 1.00 0.00 C +HETATM 2 X001 DSP A 1 -1.749 12.209 1.666 1.00 0.00 H +HETATM 3 X002 DSP A 1 -2.925 11.581 0.491 1.00 0.00 H +HETATM 4 X003 DSP A 1 -1.470 12.167 -0.089 1.00 0.00 H +HETATM 5 X004 DSP A 1 -1.423 10.193 0.811 1.00 0.00 C +HETATM 6 X005 DSP A 1 -2.004 9.658 1.583 1.00 0.00 H +HETATM 7 X006 DSP A 1 -0.387 10.102 1.151 1.00 0.00 H +HETATM 8 X007 DSP A 1 -1.668 9.444 -0.490 1.00 0.00 C +HETATM 9 X008 DSP A 1 -1.194 9.947 -1.288 1.00 0.00 H +HETATM 10 X009 DSP A 1 -2.730 9.377 -0.730 1.00 0.00 H +HETATM 11 X010 DSP A 1 -1.166 7.973 -0.345 1.00 0.00 C +HETATM 12 X011 DSP A 1 -1.741 7.431 0.394 1.00 0.00 H +HETATM 13 X012 DSP A 1 -0.130 8.027 -0.051 1.00 0.00 H +HETATM 14 X013 DSP A 1 -1.302 7.169 -1.580 1.00 0.00 C +HETATM 15 X014 DSP A 1 -0.590 7.755 -2.188 1.00 0.00 H +HETATM 16 X015 DSP A 1 -2.323 7.260 -2.037 1.00 0.00 H +HETATM 17 X016 DSP A 1 -0.820 5.708 -1.379 1.00 0.00 C +HETATM 18 X017 DSP A 1 0.110 5.652 -0.884 1.00 0.00 H +HETATM 19 X018 DSP A 1 -0.637 5.277 -2.366 1.00 0.00 H +HETATM 20 X019 DSP A 1 -1.755 4.795 -0.591 1.00 0.00 C +HETATM 21 X020 DSP A 1 -1.663 5.013 0.516 1.00 0.00 H +HETATM 22 X021 DSP A 1 -1.410 3.753 -0.659 1.00 0.00 H +HETATM 23 X022 DSP A 1 -3.193 4.867 -1.096 1.00 0.00 C +HETATM 24 X023 DSP A 1 -3.263 4.869 -2.195 1.00 0.00 H +HETATM 25 X024 DSP A 1 -3.601 5.826 -0.852 1.00 0.00 H +HETATM 26 X025 DSP A 1 -4.126 3.872 -0.366 1.00 0.00 C +HETATM 27 X026 DSP A 1 -4.439 4.438 0.491 1.00 0.00 H +HETATM 28 X027 DSP A 1 -3.517 3.052 -0.043 1.00 0.00 H +HETATM 29 X028 DSP A 1 -5.314 3.349 -1.213 1.00 0.00 C +HETATM 30 X029 DSP A 1 -5.075 3.549 -2.287 1.00 0.00 H +HETATM 31 X030 DSP A 1 -6.204 3.997 -1.164 1.00 0.00 H +HETATM 32 X031 DSP A 1 -5.718 1.917 -1.057 1.00 0.00 C +HETATM 33 X032 DSP A 1 -5.844 1.509 -0.089 1.00 0.00 H +HETATM 34 X033 DSP A 1 -4.979 1.296 -1.553 1.00 0.00 H +HETATM 35 X034 DSP A 1 -7.104 1.645 -1.614 1.00 0.00 C +HETATM 36 X035 DSP A 1 -7.816 2.016 -0.940 1.00 0.00 H +HETATM 37 X036 DSP A 1 -7.194 2.017 -2.628 1.00 0.00 H +HETATM 38 X037 DSP A 1 -7.422 0.174 -1.660 1.00 0.00 C +HETATM 39 X038 DSP A 1 -8.438 -0.026 -1.386 1.00 0.00 H +HETATM 40 X039 DSP A 1 -6.851 -0.315 -0.897 1.00 0.00 H +HETATM 41 X040 DSP A 1 -7.125 -0.541 -3.022 1.00 0.00 C +HETATM 42 X041 DSP A 1 -6.931 -1.549 -2.871 1.00 0.00 H +HETATM 43 X042 DSP A 1 -6.238 -0.103 -3.507 1.00 0.00 H +HETATM 44 X043 DSP A 1 -8.308 -0.472 -3.997 1.00 0.00 C +HETATM 45 X044 DSP A 1 -9.088 0.207 -3.682 1.00 0.00 H +HETATM 46 X045 DSP A 1 -8.752 -1.439 -4.067 1.00 0.00 H +HETATM 47 X046 DSP A 1 -7.914 -0.130 -5.440 1.00 0.00 C +HETATM 48 X047 DSP A 1 -8.655 -0.503 -6.137 1.00 0.00 H +HETATM 49 X048 DSP A 1 -7.033 -0.653 -5.760 1.00 0.00 H +HETATM 50 X049 DSP A 1 -7.805 1.370 -5.727 1.00 0.00 C +HETATM 51 X050 DSP A 1 -8.507 1.886 -5.110 1.00 0.00 H +HETATM 52 X051 DSP A 1 -8.120 1.607 -6.750 1.00 0.00 H +HETATM 53 X052 DSP A 1 -6.357 1.819 -5.607 1.00 0.00 C +HETATM 54 X053 DSP A 1 -5.470 1.098 -5.308 1.00 0.00 O +HETATM 55 X054 DSP A 1 -6.016 3.074 -5.982 1.00 0.00 O +HETATM 56 X055 DSP A 1 -6.922 4.217 -5.998 1.00 0.00 C +HETATM 57 X056 DSP A 1 -7.659 4.013 -6.738 1.00 0.00 H +HETATM 58 X057 DSP A 1 -6.288 5.058 -6.343 1.00 0.00 H +HETATM 59 X058 DSP A 1 -7.332 4.536 -4.563 1.00 0.00 C +HETATM 60 X059 DSP A 1 -7.471 3.601 -4.050 1.00 0.00 H +HETATM 61 X060 DSP A 1 -8.606 5.391 -4.649 1.00 0.00 C +HETATM 62 X061 DSP A 1 -8.527 6.064 -5.470 1.00 0.00 H +HETATM 63 X062 DSP A 1 -8.663 5.990 -3.788 1.00 0.00 H +HETATM 64 X063 DSP A 1 -9.760 4.564 -4.631 1.00 0.00 O +HETATM 65 X064 DSP A 1 -10.287 3.887 -3.321 1.00 0.00 P +HETATM 66 X065 DSP A 1 -10.314 5.047 -2.184 1.00 0.00 O +HETATM 67 X066 DSP A 1 -9.112 5.264 -1.441 1.00 0.00 C +HETATM 68 X067 DSP A 1 -8.975 6.334 -1.243 1.00 0.00 H +HETATM 69 X068 DSP A 1 -8.264 4.842 -1.950 1.00 0.00 H +HETATM 70 X069 DSP A 1 -9.083 4.541 -0.072 1.00 0.00 C +HETATM 71 X070 DSP A 1 -7.995 4.260 0.132 1.00 0.00 H +HETATM 72 X071 DSP A 1 -9.899 3.307 -0.124 1.00 0.00 N +HETATM 73 X072 DSP A 1 -9.796 2.829 0.779 1.00 0.00 H +HETATM 74 X073 DSP A 1 -9.655 2.804 -0.988 1.00 0.00 H +HETATM 75 X074 DSP A 1 -10.915 3.573 -0.131 1.00 0.00 H +HETATM 76 X075 DSP A 1 -9.490 5.556 0.995 1.00 0.00 C +HETATM 77 X076 DSP A 1 -9.294 2.887 -2.846 1.00 0.00 O +HETATM 78 X077 DSP A 1 -11.670 3.420 -3.556 1.00 0.00 O +HETATM 79 X078 DSP A 1 -6.307 5.211 -3.801 1.00 0.00 O +HETATM 80 X079 DSP A 1 -5.977 6.497 -4.070 1.00 0.00 C +HETATM 81 X080 DSP A 1 -6.187 7.064 -5.101 1.00 0.00 O +HETATM 82 X081 DSP A 1 -8.618 6.409 1.290 1.00 0.00 O +HETATM 83 X082 DSP A 1 -10.499 5.267 1.645 1.00 0.00 O +HETATM 84 X083 DSP A 1 -10.369 -1.790 4.625 1.00 0.00 C +HETATM 85 X084 DSP A 1 -9.923 -0.985 5.180 1.00 0.00 H +HETATM 86 X085 DSP A 1 -9.717 -2.642 4.782 1.00 0.00 H +HETATM 87 X086 DSP A 1 -11.261 -1.972 5.217 1.00 0.00 H +HETATM 88 X087 DSP A 1 -10.617 -1.517 3.176 1.00 0.00 C +HETATM 89 X088 DSP A 1 -11.502 -0.914 3.068 1.00 0.00 H +HETATM 90 X089 DSP A 1 -10.833 -2.448 2.677 1.00 0.00 H +HETATM 91 X090 DSP A 1 -9.392 -0.970 2.461 1.00 0.00 C +HETATM 92 X091 DSP A 1 -9.596 -0.944 1.367 1.00 0.00 H +HETATM 93 X092 DSP A 1 -8.501 -1.637 2.524 1.00 0.00 H +HETATM 94 X093 DSP A 1 -8.977 0.412 2.904 1.00 0.00 C +HETATM 95 X094 DSP A 1 -8.562 0.474 3.894 1.00 0.00 H +HETATM 96 X095 DSP A 1 -9.839 1.048 2.868 1.00 0.00 H +HETATM 97 X096 DSP A 1 -7.878 0.940 1.944 1.00 0.00 C +HETATM 98 X097 DSP A 1 -8.192 0.752 0.897 1.00 0.00 H +HETATM 99 X098 DSP A 1 -7.056 0.251 2.000 1.00 0.00 H +HETATM 100 X099 DSP A 1 -7.493 2.389 2.148 1.00 0.00 C +HETATM 101 X100 DSP A 1 -8.399 2.909 2.419 1.00 0.00 H +HETATM 102 X101 DSP A 1 -6.946 2.900 1.405 1.00 0.00 H +HETATM 103 X102 DSP A 1 -6.544 2.590 3.338 1.00 0.00 C +HETATM 104 X103 DSP A 1 -5.771 1.855 3.201 1.00 0.00 H +HETATM 105 X104 DSP A 1 -7.029 2.457 4.301 1.00 0.00 H +HETATM 106 X105 DSP A 1 -5.895 3.987 3.335 1.00 0.00 C +HETATM 107 X106 DSP A 1 -6.692 4.685 3.335 1.00 0.00 H +HETATM 108 X107 DSP A 1 -5.486 4.124 2.325 1.00 0.00 H +HETATM 109 X108 DSP A 1 -4.881 4.220 4.467 1.00 0.00 C +HETATM 110 X109 DSP A 1 -4.200 3.346 4.298 1.00 0.00 H +HETATM 111 X110 DSP A 1 -5.406 4.240 5.430 1.00 0.00 H +HETATM 112 X111 DSP A 1 -4.149 5.632 4.366 1.00 0.00 C +HETATM 113 X112 DSP A 1 -3.337 5.590 5.140 1.00 0.00 H +HETATM 114 X113 DSP A 1 -4.861 6.413 4.538 1.00 0.00 H +HETATM 115 X114 DSP A 1 -3.538 5.846 3.003 1.00 0.00 C +HETATM 116 X115 DSP A 1 -3.583 4.904 2.417 1.00 0.00 H +HETATM 117 X116 DSP A 1 -2.470 5.997 3.165 1.00 0.00 H +HETATM 118 X117 DSP A 1 -4.125 7.079 2.313 1.00 0.00 C +HETATM 119 X118 DSP A 1 -3.500 7.296 1.444 1.00 0.00 H +HETATM 120 X119 DSP A 1 -3.987 7.981 2.850 1.00 0.00 H +HETATM 121 X120 DSP A 1 -5.546 6.946 1.758 1.00 0.00 C +HETATM 122 X121 DSP A 1 -6.175 6.866 2.672 1.00 0.00 H +HETATM 123 X122 DSP A 1 -5.587 6.032 1.142 1.00 0.00 H +HETATM 124 X123 DSP A 1 -5.929 8.165 0.822 1.00 0.00 C +HETATM 125 X124 DSP A 1 -5.571 9.062 1.254 1.00 0.00 H +HETATM 126 X125 DSP A 1 -6.976 8.241 0.739 1.00 0.00 H +HETATM 127 X126 DSP A 1 -5.324 8.178 -0.621 1.00 0.00 C +HETATM 128 X127 DSP A 1 -4.270 7.939 -0.612 1.00 0.00 H +HETATM 129 X128 DSP A 1 -5.336 9.245 -0.959 1.00 0.00 H +HETATM 130 X129 DSP A 1 -5.940 7.217 -1.638 1.00 0.00 C +HETATM 131 X130 DSP A 1 -6.964 7.572 -1.939 1.00 0.00 H +HETATM 132 X131 DSP A 1 -6.057 6.240 -1.260 1.00 0.00 H +HETATM 133 X132 DSP A 1 -5.196 7.178 -2.969 1.00 0.00 C +HETATM 134 X133 DSP A 1 -5.098 8.176 -3.249 1.00 0.00 H +HETATM 135 X134 DSP A 1 -4.281 6.623 -2.927 1.00 0.00 H +TER 136 DSP A 1 +HETATM 137 X000 POP B 1 -5.757 1.087 -8.976 1.00 0.00 C +HETATM 138 X001 POP B 1 -6.510 0.517 -8.480 1.00 0.00 H +HETATM 139 X002 POP B 1 -5.873 0.882 -10.073 1.00 0.00 H +HETATM 140 X003 POP B 1 -5.921 2.136 -8.926 1.00 0.00 H +HETATM 141 X004 POP B 1 -4.346 0.758 -8.446 1.00 0.00 C +HETATM 142 X005 POP B 1 -4.183 -0.269 -8.348 1.00 0.00 H +HETATM 143 X006 POP B 1 -4.371 1.194 -7.416 1.00 0.00 H +HETATM 144 X007 POP B 1 -3.161 1.475 -9.177 1.00 0.00 C +HETATM 145 X008 POP B 1 -3.339 2.538 -9.125 1.00 0.00 H +HETATM 146 X009 POP B 1 -3.161 1.226 -10.270 1.00 0.00 H +HETATM 147 X010 POP B 1 -1.718 1.245 -8.670 1.00 0.00 C +HETATM 148 X011 POP B 1 -1.499 1.778 -7.745 1.00 0.00 H +HETATM 149 X012 POP B 1 -1.026 1.661 -9.368 1.00 0.00 H +HETATM 150 X013 POP B 1 -1.338 -0.264 -8.422 1.00 0.00 C +HETATM 151 X014 POP B 1 -0.428 -0.445 -8.987 1.00 0.00 H +HETATM 152 X015 POP B 1 -2.102 -0.925 -8.847 1.00 0.00 H +HETATM 153 X016 POP B 1 -1.179 -0.683 -6.988 1.00 0.00 C +HETATM 154 X017 POP B 1 -0.411 -0.061 -6.514 1.00 0.00 H +HETATM 155 X018 POP B 1 -0.898 -1.714 -6.910 1.00 0.00 H +HETATM 156 X019 POP B 1 -2.327 -0.357 -6.028 1.00 0.00 C +HETATM 157 X020 POP B 1 -3.234 -0.561 -6.585 1.00 0.00 H +HETATM 158 X021 POP B 1 -2.225 0.721 -5.798 1.00 0.00 H +HETATM 159 X022 POP B 1 -2.241 -1.145 -4.634 1.00 0.00 C +HETATM 160 X023 POP B 1 -1.689 -0.548 -3.930 1.00 0.00 H +HETATM 161 X024 POP B 1 -1.712 -2.051 -4.772 1.00 0.00 H 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POP B 1 -6.813 -1.633 0.779 1.00 0.00 H +HETATM 180 X043 POP B 1 -6.643 -3.581 1.760 1.00 0.00 C +HETATM 181 X044 POP B 1 -7.119 -3.259 2.672 1.00 0.00 H +HETATM 182 X045 POP B 1 -7.450 -4.069 1.253 1.00 0.00 H +HETATM 183 X046 POP B 1 -5.591 -4.633 2.174 1.00 0.00 C +HETATM 184 X047 POP B 1 -4.995 -5.308 1.401 1.00 0.00 O +HETATM 185 X048 POP B 1 -5.307 -4.632 3.492 1.00 0.00 O +HETATM 186 X049 POP B 1 -4.852 -5.928 4.004 1.00 0.00 C +HETATM 187 X050 POP B 1 -3.786 -6.089 3.840 1.00 0.00 H +HETATM 188 X051 POP B 1 -4.935 -5.841 5.080 1.00 0.00 H +HETATM 189 X052 POP B 1 -5.676 -7.176 3.501 1.00 0.00 C +HETATM 190 X053 POP B 1 -5.761 -7.259 2.459 1.00 0.00 H +HETATM 191 X054 POP B 1 -7.148 -7.228 3.973 1.00 0.00 C +HETATM 192 X055 POP B 1 -7.175 -6.886 4.996 1.00 0.00 H +HETATM 193 X056 POP B 1 -7.640 -8.217 3.939 1.00 0.00 H +HETATM 194 X057 POP B 1 -7.732 -6.258 3.186 1.00 0.00 O +HETATM 195 X058 POP B 1 -9.302 -5.945 3.428 1.00 0.00 P +HETATM 196 X059 POP B 1 -10.058 -7.218 2.988 1.00 0.00 O +HETATM 197 X060 POP B 1 -10.331 -6.614 2.236 1.00 0.00 H +HETATM 198 X061 POP B 1 -9.488 -5.566 4.821 1.00 0.00 O +HETATM 199 X062 POP B 1 -9.748 -5.075 2.340 1.00 0.00 O +HETATM 200 X063 POP B 1 -5.091 -8.437 3.967 1.00 0.00 O +HETATM 201 X064 POP B 1 -4.189 -9.153 3.292 1.00 0.00 C +HETATM 202 X065 POP B 1 -4.132 -10.340 3.501 1.00 0.00 O +HETATM 203 X066 POP B 1 -3.409 -8.505 2.153 1.00 0.00 C +HETATM 204 X067 POP B 1 -3.086 -7.525 2.485 1.00 0.00 H +HETATM 205 X068 POP B 1 -2.494 -9.025 1.975 1.00 0.00 H +HETATM 206 X069 POP B 1 -4.241 -8.527 0.858 1.00 0.00 C +HETATM 207 X070 POP B 1 -5.116 -7.935 0.914 1.00 0.00 H +HETATM 208 X071 POP B 1 -4.434 -9.542 0.520 1.00 0.00 H +HETATM 209 X072 POP B 1 -3.558 -7.740 -0.244 1.00 0.00 C +HETATM 210 X073 POP B 1 -3.129 -6.911 0.350 1.00 0.00 H +HETATM 211 X074 POP B 1 -2.756 -8.300 -0.726 1.00 0.00 H +HETATM 212 X075 POP B 1 -4.512 -7.126 -1.208 1.00 0.00 C +HETATM 213 X076 POP B 1 -5.107 -6.304 -0.850 1.00 0.00 H +HETATM 214 X077 POP B 1 -4.002 -6.570 -2.004 1.00 0.00 H +HETATM 215 X078 POP B 1 -5.402 -8.210 -1.865 1.00 0.00 C +HETATM 216 X079 POP B 1 -5.561 -7.962 -2.956 1.00 0.00 H +HETATM 217 X080 POP B 1 -4.935 -9.194 -1.862 1.00 0.00 H +HETATM 218 X081 POP B 1 -6.743 -8.515 -1.183 1.00 0.00 C +HETATM 219 X082 POP B 1 -6.966 -9.510 -1.652 1.00 0.00 H +HETATM 220 X083 POP B 1 -6.752 -8.765 -0.130 1.00 0.00 H +HETATM 221 X084 POP B 1 -7.860 -7.519 -1.545 1.00 0.00 C +HETATM 222 X085 POP B 1 -7.859 -7.438 -2.612 1.00 0.00 H +HETATM 223 X086 POP B 1 -8.813 -7.932 -1.284 1.00 0.00 H +HETATM 224 X087 POP B 1 -7.727 -6.199 -0.817 1.00 0.00 C +HETATM 225 X088 POP B 1 -7.651 -6.205 0.275 1.00 0.00 H +HETATM 226 X089 POP B 1 -7.681 -5.030 -1.435 1.00 0.00 C +HETATM 227 X090 POP B 1 -7.618 -4.155 -0.826 1.00 0.00 H +HETATM 228 X091 POP B 1 -7.703 -4.722 -2.895 1.00 0.00 C +HETATM 229 X092 POP B 1 -8.521 -5.262 -3.369 1.00 0.00 H +HETATM 230 X093 POP B 1 -8.048 -3.713 -3.049 1.00 0.00 H +HETATM 231 X094 POP B 1 -6.399 -4.981 -3.651 1.00 0.00 C +HETATM 232 X095 POP B 1 -5.567 -4.728 -2.973 1.00 0.00 H +HETATM 233 X096 POP B 1 -6.270 -6.028 -3.807 1.00 0.00 H +HETATM 234 X097 POP B 1 -6.291 -4.203 -5.003 1.00 0.00 C +HETATM 235 X098 POP B 1 -7.183 -4.521 -5.601 1.00 0.00 H +HETATM 236 X099 POP B 1 -6.389 -3.149 -4.652 1.00 0.00 H +HETATM 237 X100 POP B 1 -4.944 -4.318 -5.744 1.00 0.00 C +HETATM 238 X101 POP B 1 -4.196 -4.181 -5.027 1.00 0.00 H +HETATM 239 X102 POP B 1 -4.753 -5.377 -6.017 1.00 0.00 H +HETATM 240 X103 POP B 1 -4.785 -3.464 -7.057 1.00 0.00 C +HETATM 241 X104 POP B 1 -5.455 -3.987 -7.744 1.00 0.00 H +HETATM 242 X105 POP B 1 -5.209 -2.488 -6.987 1.00 0.00 H +HETATM 243 X106 POP B 1 -3.434 -3.492 -7.703 1.00 0.00 C +HETATM 244 X107 POP B 1 -3.435 -2.729 -8.488 1.00 0.00 H +HETATM 245 X108 POP B 1 -2.667 -3.111 -7.045 1.00 0.00 H +HETATM 246 X109 POP B 1 -3.055 -4.902 -8.249 1.00 0.00 C +HETATM 247 X110 POP B 1 -3.056 -5.569 -7.421 1.00 0.00 H +HETATM 248 X111 POP B 1 -3.799 -5.300 -8.956 1.00 0.00 H +HETATM 249 X112 POP B 1 -1.634 -4.924 -8.808 1.00 0.00 C +HETATM 250 X113 POP B 1 -0.925 -4.663 -8.009 1.00 0.00 H +HETATM 251 X114 POP B 1 -1.344 -5.877 -9.373 1.00 0.00 H +HETATM 252 X115 POP B 1 -1.559 -4.132 -9.574 1.00 0.00 H +TER 253 POP B 1 +HETATM 254 X000 POP C 1 -1.874 7.476 -5.308 1.00 0.00 C +HETATM 255 X001 POP C 1 -1.597 7.897 -4.344 1.00 0.00 H +HETATM 256 X002 POP C 1 -2.862 7.917 -5.645 1.00 0.00 H +HETATM 257 X003 POP C 1 -1.138 7.724 -6.069 1.00 0.00 H +HETATM 258 X004 POP C 1 -2.083 6.002 -5.025 1.00 0.00 C +HETATM 259 X005 POP C 1 -2.795 5.822 -4.198 1.00 0.00 H +HETATM 260 X006 POP C 1 -1.075 5.691 -4.801 1.00 0.00 H +HETATM 261 X007 POP C 1 -2.704 5.215 -6.178 1.00 0.00 C +HETATM 262 X008 POP C 1 -2.186 5.333 -7.130 1.00 0.00 H +HETATM 263 X009 POP C 1 -3.764 5.437 -6.271 1.00 0.00 H +HETATM 264 X010 POP C 1 -2.580 3.707 -6.046 1.00 0.00 C +HETATM 265 X011 POP C 1 -1.556 3.421 -6.267 1.00 0.00 H +HETATM 266 X012 POP C 1 -3.225 3.279 -6.856 1.00 0.00 H +HETATM 267 X013 POP C 1 -2.966 3.114 -4.704 1.00 0.00 C +HETATM 268 X014 POP C 1 -3.616 2.352 -4.987 1.00 0.00 H +HETATM 269 X015 POP C 1 -3.597 3.713 -4.181 1.00 0.00 H +HETATM 270 X016 POP C 1 -1.809 2.614 -3.843 1.00 0.00 C +HETATM 271 X017 POP C 1 -1.257 3.433 -3.443 1.00 0.00 H +HETATM 272 X018 POP C 1 -1.046 2.134 -4.427 1.00 0.00 H +HETATM 273 X019 POP C 1 -2.343 1.801 -2.662 1.00 0.00 C +HETATM 274 X020 POP C 1 -3.146 1.112 -3.077 1.00 0.00 H +HETATM 275 X021 POP C 1 -2.917 2.487 -2.077 1.00 0.00 H +HETATM 276 X022 POP C 1 -1.300 1.214 -1.722 1.00 0.00 C +HETATM 277 X023 POP C 1 -0.457 1.888 -1.544 1.00 0.00 H +HETATM 278 X024 POP C 1 -0.873 0.314 -2.125 1.00 0.00 H +HETATM 279 X025 POP C 1 -1.870 0.866 -0.408 1.00 0.00 C +HETATM 280 X026 POP C 1 -2.943 0.647 -0.547 1.00 0.00 H +HETATM 281 X027 POP C 1 -1.865 1.852 0.122 1.00 0.00 H +HETATM 282 X028 POP C 1 -1.225 -0.144 0.536 1.00 0.00 C +HETATM 283 X029 POP C 1 -1.268 -1.092 0.061 1.00 0.00 H +HETATM 284 X030 POP 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1.00 0.00 C +HETATM 68 X067 DSP A 1 -9.207 6.463 -1.104 1.00 0.00 H +HETATM 69 X068 DSP A 1 -8.315 5.203 -1.917 1.00 0.00 H +HETATM 70 X069 DSP A 1 -9.183 4.550 -0.031 1.00 0.00 C +HETATM 71 X070 DSP A 1 -8.147 4.270 0.182 1.00 0.00 H +HETATM 72 X071 DSP A 1 -9.863 3.195 -0.110 1.00 0.00 N +HETATM 73 X072 DSP A 1 -9.753 2.759 0.851 1.00 0.00 H +HETATM 74 X073 DSP A 1 -9.406 2.599 -0.889 1.00 0.00 H +HETATM 75 X074 DSP A 1 -10.849 3.387 -0.400 1.00 0.00 H +HETATM 76 X075 DSP A 1 -9.626 5.288 1.173 1.00 0.00 C +HETATM 77 X076 DSP A 1 -9.264 2.994 -2.617 1.00 0.00 O +HETATM 78 X077 DSP A 1 -11.716 3.447 -3.288 1.00 0.00 O +HETATM 79 X078 DSP A 1 -6.361 5.433 -3.626 1.00 0.00 O +HETATM 80 X079 DSP A 1 -5.875 6.633 -3.997 1.00 0.00 C +HETATM 81 X080 DSP A 1 -6.008 7.082 -5.114 1.00 0.00 O +HETATM 82 X081 DSP A 1 -8.843 6.142 1.555 1.00 0.00 O +HETATM 83 X082 DSP A 1 -10.456 4.742 1.890 1.00 0.00 O +HETATM 84 X083 DSP A 1 -10.434 -1.495 4.493 1.00 0.00 C +HETATM 85 X084 DSP A 1 -9.869 -0.663 4.982 1.00 0.00 H +HETATM 86 X085 DSP A 1 -9.879 -2.424 4.709 1.00 0.00 H +HETATM 87 X086 DSP A 1 -11.318 -1.553 5.194 1.00 0.00 H +HETATM 88 X087 DSP A 1 -10.712 -1.186 3.023 1.00 0.00 C +HETATM 89 X088 DSP A 1 -11.444 -0.420 2.893 1.00 0.00 H +HETATM 90 X089 DSP A 1 -11.198 -2.044 2.546 1.00 0.00 H +HETATM 91 X090 DSP A 1 -9.451 -0.812 2.346 1.00 0.00 C +HETATM 92 X091 DSP A 1 -9.519 -0.934 1.287 1.00 0.00 H +HETATM 93 X092 DSP A 1 -8.661 -1.516 2.670 1.00 0.00 H +HETATM 94 X093 DSP A 1 -8.955 0.595 2.761 1.00 0.00 C +HETATM 95 X094 DSP A 1 -8.574 0.523 3.809 1.00 0.00 H +HETATM 96 X095 DSP A 1 -9.819 1.253 2.772 1.00 0.00 H +HETATM 97 X096 DSP A 1 -7.977 1.179 1.817 1.00 0.00 C +HETATM 98 X097 DSP A 1 -8.327 1.267 0.717 1.00 0.00 H +HETATM 99 X098 DSP A 1 -7.160 0.476 1.698 1.00 0.00 H +HETATM 100 X099 DSP A 1 -7.523 2.533 2.188 1.00 0.00 C +HETATM 101 X100 DSP A 1 -8.329 3.297 2.280 1.00 0.00 H +HETATM 102 X101 DSP A 1 -6.938 2.817 1.324 1.00 0.00 H +HETATM 103 X102 DSP A 1 -6.528 2.645 3.332 1.00 0.00 C +HETATM 104 X103 DSP A 1 -5.786 1.897 3.250 1.00 0.00 H +HETATM 105 X104 DSP A 1 -7.047 2.356 4.240 1.00 0.00 H +HETATM 106 X105 DSP A 1 -5.986 4.095 3.500 1.00 0.00 C +HETATM 107 X106 DSP A 1 -6.805 4.779 3.695 1.00 0.00 H +HETATM 108 X107 DSP A 1 -5.725 4.438 2.482 1.00 0.00 H +HETATM 109 X108 DSP A 1 -4.917 4.194 4.526 1.00 0.00 C +HETATM 110 X109 DSP A 1 -4.146 3.404 4.299 1.00 0.00 H +HETATM 111 X110 DSP A 1 -5.307 4.043 5.542 1.00 0.00 H +HETATM 112 X111 DSP A 1 -4.281 5.540 4.477 1.00 0.00 C +HETATM 113 X112 DSP A 1 -3.531 5.666 5.349 1.00 0.00 H +HETATM 114 X113 DSP A 1 -5.153 6.184 4.607 1.00 0.00 H +HETATM 115 X114 DSP A 1 -3.414 5.927 3.231 1.00 0.00 C +HETATM 116 X115 DSP A 1 -3.336 5.037 2.594 1.00 0.00 H +HETATM 117 X116 DSP A 1 -2.390 6.014 3.524 1.00 0.00 H +HETATM 118 X117 DSP A 1 -4.042 7.005 2.267 1.00 0.00 C +HETATM 119 X118 DSP A 1 -3.383 7.123 1.421 1.00 0.00 H +HETATM 120 X119 DSP A 1 -3.914 8.023 2.619 1.00 0.00 H +HETATM 121 X120 DSP A 1 -5.431 6.875 1.805 1.00 0.00 C +HETATM 122 X121 DSP A 1 -6.093 6.850 2.682 1.00 0.00 H +HETATM 123 X122 DSP A 1 -5.580 5.952 1.235 1.00 0.00 H +HETATM 124 X123 DSP A 1 -6.012 7.982 0.935 1.00 0.00 C +HETATM 125 X124 DSP A 1 -5.875 8.917 1.488 1.00 0.00 H +HETATM 126 X125 DSP A 1 -7.072 7.883 0.841 1.00 0.00 H +HETATM 127 X126 DSP A 1 -5.298 8.121 -0.436 1.00 0.00 C +HETATM 128 X127 DSP A 1 -4.293 7.875 -0.229 1.00 0.00 H +HETATM 129 X128 DSP A 1 -5.358 9.205 -0.789 1.00 0.00 H +HETATM 130 X129 DSP A 1 -5.906 7.344 -1.612 1.00 0.00 C +HETATM 131 X130 DSP A 1 -6.963 7.675 -1.869 1.00 0.00 H +HETATM 132 X131 DSP A 1 -6.018 6.336 -1.252 1.00 0.00 H +HETATM 133 X132 DSP A 1 -5.151 7.325 -2.915 1.00 0.00 C +HETATM 134 X133 DSP A 1 -4.999 8.331 -3.285 1.00 0.00 H +HETATM 135 X134 DSP A 1 -4.259 6.759 -2.701 1.00 0.00 H +TER 136 DSP A 1 +HETATM 137 X000 POP B 1 -5.900 1.022 -8.816 1.00 0.00 C +HETATM 138 X001 POP B 1 -6.575 0.459 -8.228 1.00 0.00 H +HETATM 139 X002 POP B 1 -6.142 0.625 -9.842 1.00 0.00 H +HETATM 140 X003 POP B 1 -6.103 2.030 -8.887 1.00 0.00 H +HETATM 141 X004 POP B 1 -4.433 0.662 -8.385 1.00 0.00 C +HETATM 142 X005 POP B 1 -4.380 -0.372 -8.387 1.00 0.00 H +HETATM 143 X006 POP B 1 -4.184 1.012 -7.370 1.00 0.00 H +HETATM 144 X007 POP B 1 -3.339 1.292 -9.185 1.00 0.00 C +HETATM 145 X008 POP B 1 -3.661 2.327 -9.182 1.00 0.00 H +HETATM 146 X009 POP B 1 -3.493 0.904 -10.209 1.00 0.00 H +HETATM 147 X010 POP B 1 -1.909 1.175 -8.685 1.00 0.00 C +HETATM 148 X011 POP B 1 -1.868 1.791 -7.789 1.00 0.00 H +HETATM 149 X012 POP B 1 -1.314 1.674 -9.437 1.00 0.00 H +HETATM 150 X013 POP B 1 -1.378 -0.181 -8.481 1.00 0.00 C +HETATM 151 X014 POP B 1 -0.306 -0.170 -8.933 1.00 0.00 H +HETATM 152 X015 POP B 1 -2.008 -0.892 -9.095 1.00 0.00 H +HETATM 153 X016 POP B 1 -1.144 -0.736 -7.080 1.00 0.00 C +HETATM 154 X017 POP B 1 -0.456 -0.069 -6.478 1.00 0.00 H +HETATM 155 X018 POP B 1 -0.659 -1.728 -7.100 1.00 0.00 H +HETATM 156 X019 POP B 1 -2.391 -0.804 -6.192 1.00 0.00 C +HETATM 157 X020 POP B 1 -3.207 -1.286 -6.624 1.00 0.00 H +HETATM 158 X021 POP B 1 -2.670 0.248 -6.084 1.00 0.00 H +HETATM 159 X022 POP B 1 -2.106 -1.484 -4.898 1.00 0.00 C +HETATM 160 X023 POP B 1 -1.384 -0.802 -4.390 1.00 0.00 H +HETATM 161 X024 POP B 1 -1.650 -2.466 -5.101 1.00 0.00 H +HETATM 162 X025 POP B 1 -3.460 -1.592 -4.208 1.00 0.00 C +HETATM 163 X026 POP B 1 -4.230 -1.872 -4.920 1.00 0.00 H +HETATM 164 X027 POP B 1 -3.868 -0.642 -3.762 1.00 0.00 H +HETATM 165 X028 POP B 1 -3.555 -2.615 -3.066 1.00 0.00 C +HETATM 166 X029 POP B 1 -2.991 -3.528 -3.331 1.00 0.00 H +HETATM 167 X030 POP B 1 -4.567 -2.983 -2.976 1.00 0.00 H +HETATM 168 X031 POP B 1 -3.037 -2.115 -1.736 1.00 0.00 C +HETATM 169 X032 POP B 1 -2.320 -1.280 -1.892 1.00 0.00 H +HETATM 170 X033 POP B 1 -2.514 -2.870 -1.168 1.00 0.00 H +HETATM 171 X034 POP B 1 -4.227 -1.685 -0.860 1.00 0.00 C +HETATM 172 X035 POP B 1 -4.639 -0.803 -1.287 1.00 0.00 H +HETATM 173 X036 POP B 1 -3.834 -1.299 0.119 1.00 0.00 H +HETATM 174 X037 POP B 1 -5.263 -2.724 -0.474 1.00 0.00 C +HETATM 175 X038 POP B 1 -4.746 -3.596 -0.322 1.00 0.00 H +HETATM 176 X039 POP B 1 -5.933 -2.992 -1.221 1.00 0.00 H +HETATM 177 X040 POP B 1 -6.035 -2.408 0.800 1.00 0.00 C +HETATM 178 X041 POP B 1 -5.494 -1.737 1.435 1.00 0.00 H +HETATM 179 X042 POP B 1 -6.942 -1.925 0.406 1.00 0.00 H +HETATM 180 X043 POP B 1 -6.588 -3.501 1.688 1.00 0.00 C +HETATM 181 X044 POP B 1 -7.078 -3.039 2.577 1.00 0.00 H +HETATM 182 X045 POP B 1 -7.349 -4.057 1.137 1.00 0.00 H +HETATM 183 X046 POP B 1 -5.555 -4.482 2.097 1.00 0.00 C +HETATM 184 X047 POP B 1 -4.942 -5.165 1.336 1.00 0.00 O +HETATM 185 X048 POP B 1 -5.515 -4.622 3.420 1.00 0.00 O +HETATM 186 X049 POP B 1 -4.847 -5.838 3.941 1.00 0.00 C +HETATM 187 X050 POP B 1 -3.855 -5.851 3.480 1.00 0.00 H +HETATM 188 X051 POP B 1 -4.605 -5.760 5.005 1.00 0.00 H +HETATM 189 X052 POP B 1 -5.649 -7.129 3.630 1.00 0.00 C +HETATM 190 X053 POP B 1 -5.764 -7.239 2.611 1.00 0.00 H +HETATM 191 X054 POP B 1 -7.041 -7.054 4.253 1.00 0.00 C +HETATM 192 X055 POP B 1 -7.110 -6.508 5.164 1.00 0.00 H +HETATM 193 X056 POP B 1 -7.486 -8.020 4.373 1.00 0.00 H +HETATM 194 X057 POP B 1 -7.819 -6.397 3.242 1.00 0.00 O +HETATM 195 X058 POP B 1 -9.273 -5.827 3.401 1.00 0.00 P +HETATM 196 X059 POP B 1 -10.079 -7.081 2.941 1.00 0.00 O +HETATM 197 X060 POP B 1 -10.549 -6.640 2.249 1.00 0.00 H +HETATM 198 X061 POP B 1 -9.698 -5.461 4.747 1.00 0.00 O +HETATM 199 X062 POP B 1 -9.724 -5.161 2.197 1.00 0.00 O +HETATM 200 X063 POP B 1 -4.974 -8.320 4.071 1.00 0.00 O +HETATM 201 X064 POP B 1 -4.098 -9.051 3.317 1.00 0.00 C +HETATM 202 X065 POP B 1 -3.947 -10.234 3.478 1.00 0.00 O +HETATM 203 X066 POP B 1 -3.358 -8.317 2.170 1.00 0.00 C +HETATM 204 X067 POP B 1 -3.016 -7.279 2.372 1.00 0.00 H +HETATM 205 X068 POP B 1 -2.393 -8.749 2.023 1.00 0.00 H +HETATM 206 X069 POP B 1 -4.163 -8.413 0.849 1.00 0.00 C +HETATM 207 X070 POP B 1 -5.169 -8.206 1.084 1.00 0.00 H +HETATM 208 X071 POP B 1 -4.285 -9.471 0.564 1.00 0.00 H +HETATM 209 X072 POP B 1 -3.621 -7.536 -0.293 1.00 0.00 C +HETATM 210 X073 POP B 1 -3.272 -6.549 0.081 1.00 0.00 H +HETATM 211 X074 POP B 1 -2.772 -7.988 -0.789 1.00 0.00 H +HETATM 212 X075 POP B 1 -4.802 -7.131 -1.178 1.00 0.00 C +HETATM 213 X076 POP B 1 -5.363 -6.411 -0.610 1.00 0.00 H +HETATM 214 X077 POP B 1 -4.384 -6.450 -2.017 1.00 0.00 H +HETATM 215 X078 POP B 1 -5.639 -8.253 -1.709 1.00 0.00 C +HETATM 216 X079 POP B 1 -5.735 -8.169 -2.777 1.00 0.00 H +HETATM 217 X080 POP B 1 -5.025 -9.144 -1.617 1.00 0.00 H +HETATM 218 X081 POP B 1 -7.041 -8.548 -1.078 1.00 0.00 C +HETATM 219 X082 POP B 1 -7.456 -9.532 -1.463 1.00 0.00 H +HETATM 220 X083 POP B 1 -6.899 -8.703 -0.074 1.00 0.00 H +HETATM 221 X084 POP B 1 -8.065 -7.460 -1.381 1.00 0.00 C +HETATM 222 X085 POP B 1 -8.166 -7.430 -2.462 1.00 0.00 H +HETATM 223 X086 POP B 1 -8.951 -7.834 -0.891 1.00 0.00 H +HETATM 224 X087 POP B 1 -7.795 -6.135 -0.813 1.00 0.00 C +HETATM 225 X088 POP B 1 -7.743 -6.168 0.237 1.00 0.00 H +HETATM 226 X089 POP B 1 -7.726 -4.989 -1.484 1.00 0.00 C +HETATM 227 X090 POP B 1 -7.695 -4.034 -0.990 1.00 0.00 H +HETATM 228 X091 POP B 1 -7.908 -4.829 -2.936 1.00 0.00 C +HETATM 229 X092 POP B 1 -8.738 -5.420 -3.230 1.00 0.00 H +HETATM 230 X093 POP B 1 -8.212 -3.767 -3.175 1.00 0.00 H +HETATM 231 X094 POP B 1 -6.613 -5.092 -3.745 1.00 0.00 C +HETATM 232 X095 POP B 1 -5.784 -4.719 -3.149 1.00 0.00 H +HETATM 233 X096 POP B 1 -6.406 -6.131 -3.876 1.00 0.00 H +HETATM 234 X097 POP B 1 -6.494 -4.382 -5.090 1.00 0.00 C +HETATM 235 X098 POP B 1 -7.351 -4.554 -5.852 1.00 0.00 H +HETATM 236 X099 POP B 1 -6.382 -3.343 -4.878 1.00 0.00 H +HETATM 237 X100 POP B 1 -5.235 -4.671 -5.843 1.00 0.00 C +HETATM 238 X101 POP B 1 -4.448 -4.584 -5.160 1.00 0.00 H +HETATM 239 X102 POP B 1 -5.254 -5.691 -6.158 1.00 0.00 H +HETATM 240 X103 POP B 1 -5.076 -3.694 -7.025 1.00 0.00 C +HETATM 241 X104 POP B 1 -5.752 -4.018 -7.803 1.00 0.00 H +HETATM 242 X105 POP B 1 -5.422 -2.681 -6.825 1.00 0.00 H +HETATM 243 X106 POP B 1 -3.645 -3.765 -7.613 1.00 0.00 C +HETATM 244 X107 POP B 1 -3.575 -3.004 -8.410 1.00 0.00 H +HETATM 245 X108 POP B 1 -2.902 -3.319 -6.944 1.00 0.00 H +HETATM 246 X109 POP B 1 -3.232 -5.116 -8.167 1.00 0.00 C +HETATM 247 X110 POP B 1 -3.208 -5.952 -7.492 1.00 0.00 H +HETATM 248 X111 POP B 1 -3.843 -5.407 -9.048 1.00 0.00 H +HETATM 249 X112 POP B 1 -1.729 -5.032 -8.489 1.00 0.00 C +HETATM 250 X113 POP B 1 -1.202 -4.731 -7.637 1.00 0.00 H +HETATM 251 X114 POP B 1 -1.334 -5.951 -8.859 1.00 0.00 H +HETATM 252 X115 POP B 1 -1.512 -4.326 -9.252 1.00 0.00 H +TER 253 POP B 1 +HETATM 254 X000 POP C 1 -1.958 7.697 -5.026 1.00 0.00 C +HETATM 255 X001 POP C 1 -1.488 8.317 -4.253 1.00 0.00 H +HETATM 256 X002 POP C 1 -2.948 8.128 -5.218 1.00 0.00 H +HETATM 257 X003 POP C 1 -1.383 7.899 -5.938 1.00 0.00 H +HETATM 258 X004 POP C 1 -2.015 6.174 -4.787 1.00 0.00 C +HETATM 259 X005 POP C 1 -2.486 6.047 -3.813 1.00 0.00 H +HETATM 260 X006 POP C 1 -1.022 5.659 -4.737 1.00 0.00 H +HETATM 261 X007 POP C 1 -2.808 5.439 -5.918 1.00 0.00 C +HETATM 262 X008 POP C 1 -2.453 5.897 -6.810 1.00 0.00 H +HETATM 263 X009 POP C 1 -3.888 5.601 -5.791 1.00 0.00 H +HETATM 264 X010 POP C 1 -2.622 3.934 -5.882 1.00 0.00 C +HETATM 265 X011 POP C 1 -1.579 3.662 -6.132 1.00 0.00 H +HETATM 266 X012 POP C 1 -3.331 3.471 -6.600 1.00 0.00 H +HETATM 267 X013 POP C 1 -3.002 3.302 -4.541 1.00 0.00 C +HETATM 268 X014 POP C 1 -3.710 2.513 -4.714 1.00 0.00 H +HETATM 269 X015 POP C 1 -3.497 3.939 -3.868 1.00 0.00 H +HETATM 270 X016 POP C 1 -1.770 2.716 -3.869 1.00 0.00 C +HETATM 271 X017 POP C 1 -0.959 3.404 -3.644 1.00 0.00 H +HETATM 272 X018 POP C 1 -1.304 2.014 -4.603 1.00 0.00 H +HETATM 273 X019 POP C 1 -2.208 2.004 -2.598 1.00 0.00 C +HETATM 274 X020 POP C 1 -3.019 1.232 -2.634 1.00 0.00 H +HETATM 275 X021 POP C 1 -2.540 2.782 -1.967 1.00 0.00 H +HETATM 276 X022 POP C 1 -1.141 1.450 -1.715 1.00 0.00 C +HETATM 277 X023 POP C 1 -0.429 2.263 -1.550 1.00 0.00 H +HETATM 278 X024 POP C 1 -0.709 0.623 -2.253 1.00 0.00 H +HETATM 279 X025 POP C 1 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-1.246 1.00 0.00 H +HETATM 10 X009 DSP A 1 -2.295 9.456 -0.274 1.00 0.00 H +HETATM 11 X010 DSP A 1 -0.736 8.082 -0.165 1.00 0.00 C +HETATM 12 X011 DSP A 1 -1.206 7.556 0.665 1.00 0.00 H +HETATM 13 X012 DSP A 1 0.397 8.125 -0.044 1.00 0.00 H +HETATM 14 X013 DSP A 1 -0.978 7.231 -1.417 1.00 0.00 C +HETATM 15 X014 DSP A 1 -0.437 7.540 -2.293 1.00 0.00 H +HETATM 16 X015 DSP A 1 -2.004 7.443 -1.692 1.00 0.00 H +HETATM 17 X016 DSP A 1 -0.684 5.745 -1.314 1.00 0.00 C +HETATM 18 X017 DSP A 1 0.294 5.691 -0.936 1.00 0.00 H +HETATM 19 X018 DSP A 1 -0.667 5.308 -2.318 1.00 0.00 H +HETATM 20 X019 DSP A 1 -1.674 4.925 -0.476 1.00 0.00 C +HETATM 21 X020 DSP A 1 -1.699 5.335 0.548 1.00 0.00 H +HETATM 22 X021 DSP A 1 -1.437 3.936 -0.306 1.00 0.00 H +HETATM 23 X022 DSP A 1 -3.107 4.827 -1.013 1.00 0.00 C +HETATM 24 X023 DSP A 1 -3.174 4.526 -2.115 1.00 0.00 H +HETATM 25 X024 DSP A 1 -3.607 5.773 -1.016 1.00 0.00 H +HETATM 26 X025 DSP A 1 -4.047 3.858 -0.276 1.00 0.00 C +HETATM 27 X026 DSP A 1 -4.377 4.318 0.659 1.00 0.00 H +HETATM 28 X027 DSP A 1 -3.451 2.975 -0.110 1.00 0.00 H +HETATM 29 X028 DSP A 1 -5.264 3.469 -1.079 1.00 0.00 C +HETATM 30 X029 DSP A 1 -5.149 3.727 -2.091 1.00 0.00 H +HETATM 31 X030 DSP A 1 -6.072 4.061 -0.816 1.00 0.00 H +HETATM 32 X031 DSP A 1 -5.547 1.995 -1.130 1.00 0.00 C +HETATM 33 X032 DSP A 1 -5.381 1.522 -0.122 1.00 0.00 H +HETATM 34 X033 DSP A 1 -4.839 1.503 -1.783 1.00 0.00 H +HETATM 35 X034 DSP A 1 -6.926 1.652 -1.665 1.00 0.00 C +HETATM 36 X035 DSP A 1 -7.653 2.285 -1.059 1.00 0.00 H +HETATM 37 X036 DSP A 1 -6.881 1.978 -2.690 1.00 0.00 H +HETATM 38 X037 DSP A 1 -7.309 0.175 -1.530 1.00 0.00 C +HETATM 39 X038 DSP A 1 -8.320 -0.001 -1.143 1.00 0.00 H +HETATM 40 X039 DSP A 1 -6.638 -0.221 -0.801 1.00 0.00 H +HETATM 41 X040 DSP A 1 -7.057 -0.624 -2.869 1.00 0.00 C +HETATM 42 X041 DSP A 1 -7.048 -1.662 -2.607 1.00 0.00 H +HETATM 43 X042 DSP A 1 -6.011 -0.498 -3.311 1.00 0.00 H +HETATM 44 X043 DSP A 1 -8.235 -0.415 -3.775 1.00 0.00 C +HETATM 45 X044 DSP A 1 -8.909 0.332 -3.314 1.00 0.00 H +HETATM 46 X045 DSP A 1 -8.863 -1.334 -3.802 1.00 0.00 H +HETATM 47 X046 DSP A 1 -7.909 0.035 -5.212 1.00 0.00 C +HETATM 48 X047 DSP A 1 -8.749 -0.253 -5.805 1.00 0.00 H +HETATM 49 X048 DSP A 1 -7.013 -0.467 -5.614 1.00 0.00 H +HETATM 50 X049 DSP A 1 -7.677 1.586 -5.435 1.00 0.00 C +HETATM 51 X050 DSP A 1 -8.229 2.177 -4.708 1.00 0.00 H +HETATM 52 X051 DSP A 1 -7.984 1.851 -6.479 1.00 0.00 H +HETATM 53 X052 DSP A 1 -6.202 1.886 -5.266 1.00 0.00 C +HETATM 54 X053 DSP A 1 -5.357 1.091 -5.019 1.00 0.00 O +HETATM 55 X054 DSP A 1 -5.813 3.130 -5.486 1.00 0.00 O +HETATM 56 X055 DSP A 1 -6.587 4.344 -5.709 1.00 0.00 C +HETATM 57 X056 DSP A 1 -7.360 4.097 -6.453 1.00 0.00 H +HETATM 58 X057 DSP A 1 -5.973 5.127 -6.074 1.00 0.00 H +HETATM 59 X058 DSP A 1 -7.226 4.783 -4.350 1.00 0.00 C +HETATM 60 X059 DSP A 1 -7.511 3.908 -3.729 1.00 0.00 H +HETATM 61 X060 DSP A 1 -8.456 5.709 -4.652 1.00 0.00 C +HETATM 62 X061 DSP A 1 -8.356 6.167 -5.623 1.00 0.00 H +HETATM 63 X062 DSP A 1 -8.549 6.591 -3.972 1.00 0.00 H +HETATM 64 X063 DSP A 1 -9.704 5.029 -4.576 1.00 0.00 O +HETATM 65 X064 DSP A 1 -10.319 4.302 -3.217 1.00 0.00 P +HETATM 66 X065 DSP A 1 -10.220 5.396 -2.020 1.00 0.00 O +HETATM 67 X066 DSP A 1 -9.031 5.513 -1.221 1.00 0.00 C +HETATM 68 X067 DSP A 1 -8.800 6.570 -1.016 1.00 0.00 H +HETATM 69 X068 DSP A 1 -8.233 5.033 -1.791 1.00 0.00 H +HETATM 70 X069 DSP A 1 -9.061 4.623 0.056 1.00 0.00 C +HETATM 71 X070 DSP A 1 -8.031 4.437 0.369 1.00 0.00 H +HETATM 72 X071 DSP A 1 -9.799 3.267 -0.109 1.00 0.00 N +HETATM 73 X072 DSP A 1 -9.775 2.639 0.725 1.00 0.00 H +HETATM 74 X073 DSP A 1 -9.539 2.818 -1.067 1.00 0.00 H +HETATM 75 X074 DSP A 1 -10.782 3.469 -0.271 1.00 0.00 H +HETATM 76 X075 DSP A 1 -9.544 5.318 1.329 1.00 0.00 C +HETATM 77 X076 DSP A 1 -9.506 3.183 -2.800 1.00 0.00 O +HETATM 78 X077 DSP A 1 -11.711 4.041 -3.488 1.00 0.00 O +HETATM 79 X078 DSP A 1 -6.177 5.433 -3.548 1.00 0.00 O +HETATM 80 X079 DSP A 1 -5.846 6.702 -3.950 1.00 0.00 C +HETATM 81 X080 DSP A 1 -6.139 7.238 -5.043 1.00 0.00 O +HETATM 82 X081 DSP A 1 -8.794 6.132 1.825 1.00 0.00 O +HETATM 83 X082 DSP A 1 -10.439 4.704 1.830 1.00 0.00 O +HETATM 84 X083 DSP A 1 -10.630 -1.213 4.194 1.00 0.00 C +HETATM 85 X084 DSP A 1 -10.489 -0.210 4.619 1.00 0.00 H +HETATM 86 X085 DSP A 1 -9.686 -1.767 4.250 1.00 0.00 H +HETATM 87 X086 DSP A 1 -11.362 -1.833 4.794 1.00 0.00 H +HETATM 88 X087 DSP A 1 -10.850 -1.152 2.666 1.00 0.00 C +HETATM 89 X088 DSP A 1 -11.726 -0.520 2.423 1.00 0.00 H +HETATM 90 X089 DSP A 1 -11.089 -2.185 2.331 1.00 0.00 H +HETATM 91 X090 DSP A 1 -9.681 -0.555 1.875 1.00 0.00 C +HETATM 92 X091 DSP A 1 -9.938 -0.307 0.824 1.00 0.00 H +HETATM 93 X092 DSP A 1 -8.856 -1.326 1.753 1.00 0.00 H +HETATM 94 X093 DSP A 1 -9.059 0.688 2.497 1.00 0.00 C +HETATM 95 X094 DSP A 1 -8.718 0.493 3.533 1.00 0.00 H +HETATM 96 X095 DSP A 1 -9.750 1.521 2.610 1.00 0.00 H +HETATM 97 X096 DSP A 1 -7.832 1.105 1.708 1.00 0.00 C +HETATM 98 X097 DSP A 1 -8.313 1.096 0.678 1.00 0.00 H +HETATM 99 X098 DSP A 1 -7.028 0.338 1.738 1.00 0.00 H +HETATM 100 X099 DSP A 1 -7.339 2.560 1.995 1.00 0.00 C +HETATM 101 X100 DSP A 1 -8.276 3.112 2.197 1.00 0.00 H +HETATM 102 X101 DSP A 1 -6.847 3.008 1.153 1.00 0.00 H +HETATM 103 X102 DSP A 1 -6.549 2.770 3.324 1.00 0.00 C +HETATM 104 X103 DSP A 1 -5.662 2.218 3.283 1.00 0.00 H +HETATM 105 X104 DSP A 1 -7.011 2.369 4.256 1.00 0.00 H +HETATM 106 X105 DSP A 1 -6.027 4.180 3.468 1.00 0.00 C +HETATM 107 X106 DSP A 1 -6.862 4.897 3.405 1.00 0.00 H +HETATM 108 X107 DSP A 1 -5.478 4.381 2.530 1.00 0.00 H +HETATM 109 X108 DSP A 1 -5.103 4.364 4.659 1.00 0.00 C +HETATM 110 X109 DSP A 1 -4.367 3.595 4.768 1.00 0.00 H +HETATM 111 X110 DSP A 1 -5.694 4.371 5.560 1.00 0.00 H +HETATM 112 X111 DSP A 1 -4.265 5.637 4.664 1.00 0.00 C +HETATM 113 X112 DSP A 1 -3.568 5.760 5.569 1.00 0.00 H +HETATM 114 X113 DSP A 1 -4.887 6.487 4.779 1.00 0.00 H +HETATM 115 X114 DSP A 1 -3.447 5.890 3.404 1.00 0.00 C +HETATM 116 X115 DSP A 1 -3.453 4.967 2.780 1.00 0.00 H +HETATM 117 X116 DSP A 1 -2.404 5.879 3.669 1.00 0.00 H +HETATM 118 X117 DSP A 1 -3.751 7.046 2.508 1.00 0.00 C +HETATM 119 X118 DSP A 1 -2.795 7.269 1.994 1.00 0.00 H +HETATM 120 X119 DSP A 1 -3.853 7.900 3.221 1.00 0.00 H +HETATM 121 X120 DSP A 1 -5.069 6.987 1.672 1.00 0.00 C +HETATM 122 X121 DSP A 1 -5.912 6.858 2.349 1.00 0.00 H +HETATM 123 X122 DSP A 1 -5.123 6.131 1.015 1.00 0.00 H +HETATM 124 X123 DSP A 1 -5.416 8.235 0.889 1.00 0.00 C +HETATM 125 X124 DSP A 1 -5.062 9.076 1.549 1.00 0.00 H +HETATM 126 X125 DSP A 1 -6.520 8.344 1.004 1.00 0.00 H +HETATM 127 X126 DSP A 1 -4.955 8.242 -0.511 1.00 0.00 C +HETATM 128 X127 DSP A 1 -3.999 7.774 -0.435 1.00 0.00 H +HETATM 129 X128 DSP A 1 -4.849 9.264 -0.965 1.00 0.00 H +HETATM 130 X129 DSP A 1 -5.721 7.431 -1.504 1.00 0.00 C +HETATM 131 X130 DSP A 1 -6.747 7.832 -1.298 1.00 0.00 H +HETATM 132 X131 DSP A 1 -5.793 6.444 -1.090 1.00 0.00 H +HETATM 133 X132 DSP A 1 -5.110 7.448 -2.909 1.00 0.00 C +HETATM 134 X133 DSP A 1 -5.122 8.436 -3.279 1.00 0.00 H +HETATM 135 X134 DSP A 1 -4.111 6.993 -2.852 1.00 0.00 H +TER 136 DSP A 1 +HETATM 137 X000 POP B 1 -5.773 0.726 -8.974 1.00 0.00 C +HETATM 138 X001 POP B 1 -6.441 0.031 -8.449 1.00 0.00 H +HETATM 139 X002 POP B 1 -5.837 0.528 -10.085 1.00 0.00 H +HETATM 140 X003 POP B 1 -6.029 1.722 -8.860 1.00 0.00 H +HETATM 141 X004 POP B 1 -4.324 0.497 -8.592 1.00 0.00 C +HETATM 142 X005 POP B 1 -4.006 -0.511 -8.784 1.00 0.00 H +HETATM 143 X006 POP B 1 -4.337 0.664 -7.449 1.00 0.00 H +HETATM 144 X007 POP B 1 -3.265 1.444 -9.208 1.00 0.00 C +HETATM 145 X008 POP B 1 -3.641 2.476 -9.256 1.00 0.00 H +HETATM 146 X009 POP B 1 -3.083 1.102 -10.279 1.00 0.00 H +HETATM 147 X010 POP B 1 -1.887 1.414 -8.485 1.00 0.00 C +HETATM 148 X011 POP B 1 -2.123 1.873 -7.505 1.00 0.00 H +HETATM 149 X012 POP B 1 -1.165 2.122 -8.924 1.00 0.00 H +HETATM 150 X013 POP B 1 -1.251 0.113 -8.285 1.00 0.00 C +HETATM 151 X014 POP B 1 -0.187 0.125 -8.657 1.00 0.00 H +HETATM 152 X015 POP B 1 -1.765 -0.650 -8.893 1.00 0.00 H +HETATM 153 X016 POP B 1 -1.128 -0.318 -6.802 1.00 0.00 C +HETATM 154 X017 POP B 1 -0.542 0.316 -6.096 1.00 0.00 H +HETATM 155 X018 POP B 1 -0.466 -1.253 -6.789 1.00 0.00 H +HETATM 156 X019 POP B 1 -2.469 -0.676 -6.172 1.00 0.00 C +HETATM 157 X020 POP B 1 -3.063 -1.160 -6.893 1.00 0.00 H +HETATM 158 X021 POP B 1 -3.042 0.182 -5.877 1.00 0.00 H +HETATM 159 X022 POP B 1 -2.313 -1.436 -4.884 1.00 0.00 C +HETATM 160 X023 POP B 1 -1.663 -0.968 -4.148 1.00 0.00 H +HETATM 161 X024 POP B 1 -1.887 -2.367 -5.143 1.00 0.00 H +HETATM 162 X025 POP B 1 -3.657 -1.759 -4.240 1.00 0.00 C +HETATM 163 X026 POP B 1 -4.400 -2.112 -4.968 1.00 0.00 H +HETATM 164 X027 POP B 1 -3.990 -0.760 -3.860 1.00 0.00 H +HETATM 165 X028 POP B 1 -3.649 -2.828 -3.177 1.00 0.00 C +HETATM 166 X029 POP B 1 -3.171 -3.784 -3.468 1.00 0.00 H +HETATM 167 X030 POP B 1 -4.677 -3.147 -3.002 1.00 0.00 H +HETATM 168 X031 POP B 1 -3.132 -2.426 -1.799 1.00 0.00 C +HETATM 169 X032 POP B 1 -2.391 -1.648 -1.893 1.00 0.00 H +HETATM 170 X033 POP B 1 -2.690 -3.298 -1.300 1.00 0.00 H +HETATM 171 X034 POP B 1 -4.197 -1.863 -0.904 1.00 0.00 C +HETATM 172 X035 POP B 1 -4.680 -0.949 -1.319 1.00 0.00 H +HETATM 173 X036 POP B 1 -3.563 -1.635 -0.014 1.00 0.00 H +HETATM 174 X037 POP B 1 -5.228 -2.807 -0.443 1.00 0.00 C +HETATM 175 X038 POP B 1 -4.704 -3.708 -0.208 1.00 0.00 H +HETATM 176 X039 POP B 1 -5.905 -3.104 -1.182 1.00 0.00 H +HETATM 177 X040 POP B 1 -5.926 -2.326 0.791 1.00 0.00 C +HETATM 178 X041 POP B 1 -5.082 -1.875 1.356 1.00 0.00 H +HETATM 179 X042 POP B 1 -6.656 -1.471 0.624 1.00 0.00 H +HETATM 180 X043 POP B 1 -6.627 -3.417 1.619 1.00 0.00 C +HETATM 181 X044 POP B 1 -7.260 -3.028 2.488 1.00 0.00 H +HETATM 182 X045 POP B 1 -7.325 -3.890 0.941 1.00 0.00 H +HETATM 183 X046 POP B 1 -5.697 -4.502 2.119 1.00 0.00 C +HETATM 184 X047 POP B 1 -5.109 -5.248 1.413 1.00 0.00 O +HETATM 185 X048 POP B 1 -5.581 -4.611 3.422 1.00 0.00 O +HETATM 186 X049 POP B 1 -4.851 -5.694 4.120 1.00 0.00 C +HETATM 187 X050 POP B 1 -3.810 -5.732 3.803 1.00 0.00 H +HETATM 188 X051 POP B 1 -4.931 -5.612 5.179 1.00 0.00 H +HETATM 189 X052 POP B 1 -5.601 -7.008 3.770 1.00 0.00 C +HETATM 190 X053 POP B 1 -5.687 -7.090 2.740 1.00 0.00 H +HETATM 191 X054 POP B 1 -7.080 -6.947 4.138 1.00 0.00 C +HETATM 192 X055 POP B 1 -7.161 -6.376 5.068 1.00 0.00 H +HETATM 193 X056 POP B 1 -7.499 -7.972 4.311 1.00 0.00 H +HETATM 194 X057 POP B 1 -7.746 -6.278 3.071 1.00 0.00 O +HETATM 195 X058 POP B 1 -9.210 -5.633 3.378 1.00 0.00 P +HETATM 196 X059 POP B 1 -9.948 -6.890 2.877 1.00 0.00 O +HETATM 197 X060 POP B 1 -10.391 -6.410 2.195 1.00 0.00 H +HETATM 198 X061 POP B 1 -9.477 -5.421 4.778 1.00 0.00 O +HETATM 199 X062 POP B 1 -9.876 -4.904 2.254 1.00 0.00 O +HETATM 200 X063 POP B 1 -4.965 -8.213 4.336 1.00 0.00 O +HETATM 201 X064 POP B 1 -4.062 -8.925 3.605 1.00 0.00 C +HETATM 202 X065 POP B 1 -3.802 -10.001 3.938 1.00 0.00 O +HETATM 203 X066 POP B 1 -3.428 -8.271 2.355 1.00 0.00 C +HETATM 204 X067 POP B 1 -3.236 -7.146 2.491 1.00 0.00 H +HETATM 205 X068 POP B 1 -2.424 -8.723 2.278 1.00 0.00 H +HETATM 206 X069 POP B 1 -4.169 -8.531 1.000 1.00 0.00 C +HETATM 207 X070 POP B 1 -5.214 -8.254 1.184 1.00 0.00 H +HETATM 208 X071 POP B 1 -4.221 -9.597 0.838 1.00 0.00 H +HETATM 209 X072 POP B 1 -3.656 -7.583 -0.109 1.00 0.00 C +HETATM 210 X073 POP B 1 -3.085 -6.763 0.285 1.00 0.00 H +HETATM 211 X074 POP B 1 -2.929 -8.076 -0.706 1.00 0.00 H +HETATM 212 X075 POP B 1 -4.766 -7.064 -1.102 1.00 0.00 C +HETATM 213 X076 POP B 1 -5.418 -6.424 -0.503 1.00 0.00 H +HETATM 214 X077 POP B 1 -4.317 -6.369 -1.919 1.00 0.00 H +HETATM 215 X078 POP B 1 -5.689 -8.026 -1.835 1.00 0.00 C +HETATM 216 X079 POP B 1 -5.751 -7.712 -2.868 1.00 0.00 H +HETATM 217 X080 POP B 1 -5.086 -8.924 -1.859 1.00 0.00 H +HETATM 218 X081 POP B 1 -7.073 -8.251 -1.243 1.00 0.00 C +HETATM 219 X082 POP B 1 -7.415 -9.289 -1.518 1.00 0.00 H +HETATM 220 X083 POP B 1 -6.960 -8.298 -0.181 1.00 0.00 H +HETATM 221 X084 POP B 1 -8.215 -7.265 -1.698 1.00 0.00 C +HETATM 222 X085 POP B 1 -8.256 -7.389 -2.723 1.00 0.00 H +HETATM 223 X086 POP B 1 -9.150 -7.661 -1.236 1.00 0.00 H +HETATM 224 X087 POP B 1 -8.062 -5.917 -1.124 1.00 0.00 C +HETATM 225 X088 POP B 1 -7.942 -5.917 -0.052 1.00 0.00 H +HETATM 226 X089 POP B 1 -8.023 -4.766 -1.764 1.00 0.00 C +HETATM 227 X090 POP B 1 -7.925 -3.881 -1.147 1.00 0.00 H +HETATM 228 X091 POP B 1 -8.097 -4.565 -3.257 1.00 0.00 C +HETATM 229 X092 POP B 1 -8.918 -5.154 -3.628 1.00 0.00 H +HETATM 230 X093 POP B 1 -8.357 -3.510 -3.307 1.00 0.00 H +HETATM 231 X094 POP B 1 -6.901 -4.982 -4.012 1.00 0.00 C +HETATM 232 X095 POP B 1 -6.067 -4.576 -3.453 1.00 0.00 H +HETATM 233 X096 POP B 1 -6.730 -6.077 -4.090 1.00 0.00 H +HETATM 234 X097 POP B 1 -6.788 -4.359 -5.436 1.00 0.00 C +HETATM 235 X098 POP B 1 -7.602 -4.799 -6.090 1.00 0.00 H +HETATM 236 X099 POP B 1 -6.969 -3.382 -5.162 1.00 0.00 H +HETATM 237 X100 POP B 1 -5.338 -4.604 -6.044 1.00 0.00 C +HETATM 238 X101 POP B 1 -4.620 -4.352 -5.311 1.00 0.00 H 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5.347 -3.773 -3.866 1.00 0.00 C +HETATM 739 X096 POP F 1 5.098 -2.850 -4.411 1.00 0.00 H +HETATM 740 X097 POP F 1 4.398 -4.236 -3.808 1.00 0.00 H +HETATM 741 X098 POP F 1 5.885 -3.480 -2.516 1.00 0.00 C +HETATM 742 X099 POP F 1 6.341 -4.291 -1.948 1.00 0.00 H +HETATM 743 X100 POP F 1 5.877 -2.316 -1.935 1.00 0.00 C +HETATM 744 X101 POP F 1 6.398 -2.231 -0.925 1.00 0.00 H +HETATM 745 X102 POP F 1 5.142 -1.100 -2.353 1.00 0.00 C +HETATM 746 X103 POP F 1 4.265 -1.382 -2.953 1.00 0.00 H +HETATM 747 X104 POP F 1 4.789 -0.502 -1.464 1.00 0.00 H +HETATM 748 X105 POP F 1 5.975 -0.223 -3.280 1.00 0.00 C +HETATM 749 X106 POP F 1 6.760 0.139 -2.588 1.00 0.00 H +HETATM 750 X107 POP F 1 6.531 -0.714 -4.005 1.00 0.00 H +HETATM 751 X108 POP F 1 5.310 0.933 -3.927 1.00 0.00 C +HETATM 752 X109 POP F 1 4.313 0.649 -4.178 1.00 0.00 H +HETATM 753 X110 POP F 1 5.208 1.764 -3.190 1.00 0.00 H +HETATM 754 X111 POP F 1 6.039 1.566 -5.116 1.00 0.00 C +HETATM 755 X112 POP F 1 7.038 1.716 -4.760 1.00 0.00 H 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DSP A 1 -1.599 11.940 -0.086 1.00 0.00 H +HETATM 5 X004 DSP A 1 -0.910 10.115 0.721 1.00 0.00 C +HETATM 6 X005 DSP A 1 -1.402 9.396 1.397 1.00 0.00 H +HETATM 7 X006 DSP A 1 0.079 10.312 1.140 1.00 0.00 H +HETATM 8 X007 DSP A 1 -0.934 9.417 -0.648 1.00 0.00 C +HETATM 9 X008 DSP A 1 -0.235 9.896 -1.303 1.00 0.00 H +HETATM 10 X009 DSP A 1 -1.880 9.582 -1.166 1.00 0.00 H +HETATM 11 X010 DSP A 1 -0.640 7.915 -0.533 1.00 0.00 C +HETATM 12 X011 DSP A 1 -1.329 7.587 0.197 1.00 0.00 H +HETATM 13 X012 DSP A 1 0.375 7.693 -0.205 1.00 0.00 H +HETATM 14 X013 DSP A 1 -0.880 7.117 -1.757 1.00 0.00 C +HETATM 15 X014 DSP A 1 -0.367 7.532 -2.605 1.00 0.00 H +HETATM 16 X015 DSP A 1 -1.936 7.240 -2.080 1.00 0.00 H +HETATM 17 X016 DSP A 1 -0.497 5.649 -1.512 1.00 0.00 C +HETATM 18 X017 DSP A 1 0.517 5.731 -1.045 1.00 0.00 H +HETATM 19 X018 DSP A 1 -0.205 5.181 -2.443 1.00 0.00 H +HETATM 20 X019 DSP A 1 -1.462 4.774 -0.718 1.00 0.00 C +HETATM 21 X020 DSP A 1 -1.554 5.094 0.327 1.00 0.00 H +HETATM 22 X021 DSP A 1 -0.977 3.816 -0.610 1.00 0.00 H +HETATM 23 X022 DSP A 1 -2.938 4.796 -1.195 1.00 0.00 C +HETATM 24 X023 DSP A 1 -2.915 4.460 -2.250 1.00 0.00 H +HETATM 25 X024 DSP A 1 -3.329 5.766 -1.188 1.00 0.00 H +HETATM 26 X025 DSP A 1 -3.926 3.909 -0.483 1.00 0.00 C +HETATM 27 X026 DSP A 1 -4.251 4.501 0.336 1.00 0.00 H +HETATM 28 X027 DSP A 1 -3.474 2.990 -0.133 1.00 0.00 H +HETATM 29 X028 DSP A 1 -5.082 3.344 -1.379 1.00 0.00 C +HETATM 30 X029 DSP A 1 -5.031 3.575 -2.452 1.00 0.00 H +HETATM 31 X030 DSP A 1 -5.944 3.962 -1.241 1.00 0.00 H +HETATM 32 X031 DSP A 1 -5.427 1.892 -1.107 1.00 0.00 C +HETATM 33 X032 DSP A 1 -5.357 1.601 -0.075 1.00 0.00 H +HETATM 34 X033 DSP A 1 -4.733 1.296 -1.723 1.00 0.00 H +HETATM 35 X034 DSP A 1 -6.880 1.683 -1.505 1.00 0.00 C +HETATM 36 X035 DSP A 1 -7.528 2.288 -0.822 1.00 0.00 H +HETATM 37 X036 DSP A 1 -6.910 2.099 -2.519 1.00 0.00 H +HETATM 38 X037 DSP A 1 -7.250 0.195 -1.457 1.00 0.00 C +HETATM 39 X038 DSP A 1 -8.172 0.170 -0.883 1.00 0.00 H +HETATM 40 X039 DSP A 1 -6.476 -0.299 -0.916 1.00 0.00 H +HETATM 41 X040 DSP A 1 -7.226 -0.595 -2.765 1.00 0.00 C +HETATM 42 X041 DSP A 1 -7.179 -1.659 -2.798 1.00 0.00 H +HETATM 43 X042 DSP A 1 -6.315 -0.268 -3.291 1.00 0.00 H +HETATM 44 X043 DSP A 1 -8.447 -0.295 -3.645 1.00 0.00 C +HETATM 45 X044 DSP A 1 -9.204 0.375 -3.212 1.00 0.00 H +HETATM 46 X045 DSP A 1 -9.003 -1.225 -3.773 1.00 0.00 H +HETATM 47 X046 DSP A 1 -8.052 0.212 -5.031 1.00 0.00 C +HETATM 48 X047 DSP A 1 -8.832 0.016 -5.750 1.00 0.00 H +HETATM 49 X048 DSP A 1 -7.260 -0.369 -5.479 1.00 0.00 H +HETATM 50 X049 DSP A 1 -7.678 1.687 -5.110 1.00 0.00 C +HETATM 51 X050 DSP A 1 -8.193 2.299 -4.387 1.00 0.00 H +HETATM 52 X051 DSP A 1 -7.968 2.039 -6.068 1.00 0.00 H +HETATM 53 X052 DSP A 1 -6.174 1.974 -5.088 1.00 0.00 C +HETATM 54 X053 DSP A 1 -5.379 1.094 -4.977 1.00 0.00 O +HETATM 55 X054 DSP A 1 -5.753 3.284 -5.229 1.00 0.00 O +HETATM 56 X055 DSP A 1 -6.636 4.471 -5.566 1.00 0.00 C +HETATM 57 X056 DSP A 1 -7.513 4.057 -6.118 1.00 0.00 H +HETATM 58 X057 DSP A 1 -6.084 5.188 -6.148 1.00 0.00 H +HETATM 59 X058 DSP A 1 -7.129 5.108 -4.212 1.00 0.00 C +HETATM 60 X059 DSP A 1 -7.488 4.349 -3.565 1.00 0.00 H +HETATM 61 X060 DSP A 1 -8.293 6.097 -4.498 1.00 0.00 C +HETATM 62 X061 DSP A 1 -8.141 6.534 -5.442 1.00 0.00 H +HETATM 63 X062 DSP A 1 -8.303 6.916 -3.802 1.00 0.00 H +HETATM 64 X063 DSP A 1 -9.602 5.470 -4.458 1.00 0.00 O +HETATM 65 X064 DSP A 1 -10.212 4.752 -3.125 1.00 0.00 P +HETATM 66 X065 DSP A 1 -9.985 5.735 -1.909 1.00 0.00 O +HETATM 67 X066 DSP A 1 -8.744 5.650 -1.169 1.00 0.00 C +HETATM 68 X067 DSP A 1 -8.347 6.652 -0.932 1.00 0.00 H +HETATM 69 X068 DSP A 1 -8.016 5.234 -1.873 1.00 0.00 H +HETATM 70 X069 DSP A 1 -8.844 4.686 0.024 1.00 0.00 C +HETATM 71 X070 DSP A 1 -7.884 4.196 0.206 1.00 0.00 H +HETATM 72 X071 DSP A 1 -9.830 3.555 -0.175 1.00 0.00 N +HETATM 73 X072 DSP A 1 -9.577 2.739 0.430 1.00 0.00 H +HETATM 74 X073 DSP A 1 -9.909 3.308 -1.157 1.00 0.00 H +HETATM 75 X074 DSP A 1 -10.773 3.863 0.219 1.00 0.00 H +HETATM 76 X075 DSP A 1 -9.226 5.384 1.332 1.00 0.00 C +HETATM 77 X076 DSP A 1 -9.433 3.579 -2.820 1.00 0.00 O +HETATM 78 X077 DSP A 1 -11.699 4.622 -3.247 1.00 0.00 O +HETATM 79 X078 DSP A 1 -6.143 5.798 -3.379 1.00 0.00 O +HETATM 80 X079 DSP A 1 -5.540 6.939 -3.807 1.00 0.00 C +HETATM 81 X080 DSP A 1 -5.710 7.343 -4.950 1.00 0.00 O +HETATM 82 X081 DSP A 1 -8.480 6.215 1.729 1.00 0.00 O +HETATM 83 X082 DSP A 1 -10.328 5.115 1.742 1.00 0.00 O +HETATM 84 X083 DSP A 1 -10.725 -1.435 4.225 1.00 0.00 C +HETATM 85 X084 DSP A 1 -10.783 -0.440 4.648 1.00 0.00 H +HETATM 86 X085 DSP A 1 -9.842 -1.956 4.575 1.00 0.00 H +HETATM 87 X086 DSP A 1 -11.573 -2.088 4.442 1.00 0.00 H +HETATM 88 X087 DSP A 1 -10.682 -1.300 2.758 1.00 0.00 C +HETATM 89 X088 DSP A 1 -11.427 -0.573 2.499 1.00 0.00 H +HETATM 90 X089 DSP A 1 -10.893 -2.313 2.368 1.00 0.00 H +HETATM 91 X090 DSP A 1 -9.362 -0.724 2.238 1.00 0.00 C +HETATM 92 X091 DSP A 1 -9.553 -0.728 1.197 1.00 0.00 H +HETATM 93 X092 DSP A 1 -8.514 -1.446 2.435 1.00 0.00 H +HETATM 94 X093 DSP A 1 -8.946 0.601 2.727 1.00 0.00 C +HETATM 95 X094 DSP A 1 -8.557 0.628 3.706 1.00 0.00 H +HETATM 96 X095 DSP A 1 -9.825 1.184 2.793 1.00 0.00 H +HETATM 97 X096 DSP A 1 -7.927 1.296 1.819 1.00 0.00 C +HETATM 98 X097 DSP A 1 -8.434 1.398 0.814 1.00 0.00 H +HETATM 99 X098 DSP A 1 -7.136 0.602 1.822 1.00 0.00 H +HETATM 100 X099 DSP A 1 -7.495 2.710 2.094 1.00 0.00 C +HETATM 101 X100 DSP A 1 -8.400 3.361 2.193 1.00 0.00 H +HETATM 102 X101 DSP A 1 -6.907 2.957 1.213 1.00 0.00 H +HETATM 103 X102 DSP A 1 -6.580 2.802 3.312 1.00 0.00 C +HETATM 104 X103 DSP A 1 -5.948 1.971 3.276 1.00 0.00 H +HETATM 105 X104 DSP A 1 -7.192 2.699 4.274 1.00 0.00 H +HETATM 106 X105 DSP A 1 -5.806 4.109 3.314 1.00 0.00 C +HETATM 107 X106 DSP A 1 -6.525 4.966 3.258 1.00 0.00 H +HETATM 108 X107 DSP A 1 -5.077 4.120 2.461 1.00 0.00 H +HETATM 109 X108 DSP A 1 -4.900 4.256 4.566 1.00 0.00 C +HETATM 110 X109 DSP A 1 -4.124 3.517 4.449 1.00 0.00 H +HETATM 111 X110 DSP A 1 -5.438 4.023 5.464 1.00 0.00 H +HETATM 112 X111 DSP A 1 -4.177 5.591 4.636 1.00 0.00 C +HETATM 113 X112 DSP A 1 -3.664 5.639 5.608 1.00 0.00 H +HETATM 114 X113 DSP A 1 -4.829 6.406 4.826 1.00 0.00 H +HETATM 115 X114 DSP A 1 -3.182 5.919 3.498 1.00 0.00 C +HETATM 116 X115 DSP A 1 -2.967 4.987 2.907 1.00 0.00 H +HETATM 117 X116 DSP A 1 -2.226 6.221 3.940 1.00 0.00 H +HETATM 118 X117 DSP A 1 -3.519 7.130 2.621 1.00 0.00 C +HETATM 119 X118 DSP A 1 -2.552 7.343 2.057 1.00 0.00 H +HETATM 120 X119 DSP A 1 -3.620 7.938 3.373 1.00 0.00 H +HETATM 121 X120 DSP A 1 -4.927 7.038 1.770 1.00 0.00 C +HETATM 122 X121 DSP A 1 -5.738 6.935 2.489 1.00 0.00 H +HETATM 123 X122 DSP A 1 -5.036 6.110 1.189 1.00 0.00 H +HETATM 124 X123 DSP A 1 -5.137 8.331 1.000 1.00 0.00 C +HETATM 125 X124 DSP A 1 -4.642 9.128 1.583 1.00 0.00 H +HETATM 126 X125 DSP A 1 -6.138 8.683 0.858 1.00 0.00 H +HETATM 127 X126 DSP A 1 -4.480 8.392 -0.386 1.00 0.00 C +HETATM 128 X127 DSP A 1 -3.560 7.924 -0.520 1.00 0.00 H +HETATM 129 X128 DSP A 1 -4.370 9.455 -0.666 1.00 0.00 H +HETATM 130 X129 DSP A 1 -5.269 7.542 -1.381 1.00 0.00 C +HETATM 131 X130 DSP A 1 -6.337 7.743 -1.490 1.00 0.00 H +HETATM 132 X131 DSP A 1 -5.292 6.549 -1.036 1.00 0.00 H +HETATM 133 X132 DSP A 1 -4.691 7.627 -2.806 1.00 0.00 C +HETATM 134 X133 DSP A 1 -4.536 8.623 -3.110 1.00 0.00 H +HETATM 135 X134 DSP A 1 -3.754 7.080 -2.799 1.00 0.00 H +TER 136 DSP A 1 +HETATM 137 X000 POP B 1 -5.849 0.836 -8.726 1.00 0.00 C +HETATM 138 X001 POP B 1 -6.687 0.229 -8.249 1.00 0.00 H +HETATM 139 X002 POP B 1 -5.803 0.538 -9.827 1.00 0.00 H +HETATM 140 X003 POP B 1 -6.086 1.857 -8.679 1.00 0.00 H +HETATM 141 X004 POP B 1 -4.468 0.629 -8.253 1.00 0.00 C +HETATM 142 X005 POP B 1 -4.295 -0.452 -8.130 1.00 0.00 H +HETATM 143 X006 POP B 1 -4.332 1.142 -7.244 1.00 0.00 H +HETATM 144 X007 POP B 1 -3.363 1.279 -9.038 1.00 0.00 C +HETATM 145 X008 POP B 1 -3.724 2.312 -9.091 1.00 0.00 H +HETATM 146 X009 POP B 1 -3.316 0.887 -10.034 1.00 0.00 H +HETATM 147 X010 POP B 1 -1.947 1.292 -8.446 1.00 0.00 C +HETATM 148 X011 POP B 1 -2.000 1.746 -7.421 1.00 0.00 H +HETATM 149 X012 POP B 1 -1.318 2.092 -8.904 1.00 0.00 H +HETATM 150 X013 POP B 1 -1.251 -0.107 -8.186 1.00 0.00 C +HETATM 151 X014 POP B 1 -0.295 -0.065 -8.708 1.00 0.00 H +HETATM 152 X015 POP B 1 -1.816 -0.901 -8.637 1.00 0.00 H +HETATM 153 X016 POP B 1 -1.044 -0.378 -6.678 1.00 0.00 C +HETATM 154 X017 POP B 1 -0.344 0.299 -6.203 1.00 0.00 H +HETATM 155 X018 POP B 1 -0.475 -1.292 -6.498 1.00 0.00 H +HETATM 156 X019 POP B 1 -2.375 -0.512 -5.929 1.00 0.00 C +HETATM 157 X020 POP B 1 -2.989 -1.038 -6.643 1.00 0.00 H +HETATM 158 X021 POP B 1 -2.839 0.484 -5.833 1.00 0.00 H +HETATM 159 X022 POP B 1 -2.517 -1.481 -4.724 1.00 0.00 C +HETATM 160 X023 POP B 1 -1.895 -1.063 -4.003 1.00 0.00 H +HETATM 161 X024 POP B 1 -2.030 -2.410 -5.056 1.00 0.00 H +HETATM 162 X025 POP B 1 -3.955 -1.692 -4.280 1.00 0.00 C +HETATM 163 X026 POP B 1 -4.518 -1.881 -5.230 1.00 0.00 H +HETATM 164 X027 POP B 1 -4.302 -0.815 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0.00 H +HETATM 769 X126 POP F 1 5.997 6.603 -5.347 1.00 0.00 H +TER 770 POP F 1 +ENDMDL +MODEL 5 +HETATM 1 X000 DSP A 1 -1.732 11.274 0.587 1.00 0.00 C +HETATM 2 X001 DSP A 1 -2.142 11.639 1.505 1.00 0.00 H +HETATM 3 X002 DSP A 1 -2.419 11.625 -0.222 1.00 0.00 H +HETATM 4 X003 DSP A 1 -0.798 11.829 0.466 1.00 0.00 H +HETATM 5 X004 DSP A 1 -1.402 9.794 0.568 1.00 0.00 C +HETATM 6 X005 DSP A 1 -2.365 9.273 0.754 1.00 0.00 H +HETATM 7 X006 DSP A 1 -0.623 9.528 1.313 1.00 0.00 H +HETATM 8 X007 DSP A 1 -1.008 9.221 -0.778 1.00 0.00 C +HETATM 9 X008 DSP A 1 -0.292 9.863 -1.259 1.00 0.00 H +HETATM 10 X009 DSP A 1 -1.876 9.264 -1.435 1.00 0.00 H +HETATM 11 X010 DSP A 1 -0.662 7.781 -0.596 1.00 0.00 C +HETATM 12 X011 DSP A 1 -1.334 7.337 0.063 1.00 0.00 H +HETATM 13 X012 DSP A 1 0.317 7.759 -0.127 1.00 0.00 H +HETATM 14 X013 DSP A 1 -0.805 6.939 -1.867 1.00 0.00 C +HETATM 15 X014 DSP A 1 0.070 7.365 -2.376 1.00 0.00 H +HETATM 16 X015 DSP A 1 -1.741 7.194 -2.436 1.00 0.00 H +HETATM 17 X016 DSP A 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-1.389 3.053 1.00 0.00 C +HETATM 89 X088 DSP A 1 -11.093 -0.764 2.630 1.00 0.00 H +HETATM 90 X089 DSP A 1 -10.465 -2.416 2.736 1.00 0.00 H +HETATM 91 X090 DSP A 1 -9.068 -0.880 2.542 1.00 0.00 C +HETATM 92 X091 DSP A 1 -9.166 -0.996 1.492 1.00 0.00 H +HETATM 93 X092 DSP A 1 -8.193 -1.509 2.850 1.00 0.00 H +HETATM 94 X093 DSP A 1 -8.810 0.580 2.866 1.00 0.00 C +HETATM 95 X094 DSP A 1 -8.585 0.612 3.911 1.00 0.00 H +HETATM 96 X095 DSP A 1 -9.728 1.248 2.781 1.00 0.00 H +HETATM 97 X096 DSP A 1 -7.794 1.174 1.930 1.00 0.00 C +HETATM 98 X097 DSP A 1 -8.308 1.069 0.948 1.00 0.00 H +HETATM 99 X098 DSP A 1 -6.870 0.711 2.013 1.00 0.00 H +HETATM 100 X099 DSP A 1 -7.534 2.642 2.175 1.00 0.00 C +HETATM 101 X100 DSP A 1 -8.468 3.167 2.473 1.00 0.00 H +HETATM 102 X101 DSP A 1 -7.130 3.153 1.301 1.00 0.00 H +HETATM 103 X102 DSP A 1 -6.488 2.803 3.266 1.00 0.00 C +HETATM 104 X103 DSP A 1 -5.716 2.180 3.070 1.00 0.00 H +HETATM 105 X104 DSP A 1 -7.027 2.416 4.169 1.00 0.00 H +HETATM 106 X105 DSP A 1 -5.840 4.187 3.415 1.00 0.00 C +HETATM 107 X106 DSP A 1 -6.539 4.968 3.740 1.00 0.00 H +HETATM 108 X107 DSP A 1 -5.529 4.485 2.402 1.00 0.00 H +HETATM 109 X108 DSP A 1 -4.677 4.236 4.501 1.00 0.00 C +HETATM 110 X109 DSP A 1 -3.950 3.476 4.100 1.00 0.00 H +HETATM 111 X110 DSP A 1 -5.046 3.797 5.448 1.00 0.00 H +HETATM 112 X111 DSP A 1 -4.195 5.664 4.639 1.00 0.00 C +HETATM 113 X112 DSP A 1 -3.676 5.841 5.565 1.00 0.00 H +HETATM 114 X113 DSP A 1 -4.991 6.382 4.818 1.00 0.00 H +HETATM 115 X114 DSP A 1 -3.190 5.966 3.498 1.00 0.00 C +HETATM 116 X115 DSP A 1 -3.125 5.060 2.875 1.00 0.00 H +HETATM 117 X116 DSP A 1 -2.246 6.109 3.819 1.00 0.00 H +HETATM 118 X117 DSP A 1 -3.524 7.191 2.624 1.00 0.00 C +HETATM 119 X118 DSP A 1 -2.852 7.396 1.825 1.00 0.00 H +HETATM 120 X119 DSP A 1 -3.483 7.991 3.269 1.00 0.00 H +HETATM 121 X120 DSP A 1 -4.873 7.125 1.925 1.00 0.00 C +HETATM 122 X121 DSP A 1 -5.596 6.903 2.709 1.00 0.00 H +HETATM 123 X122 DSP A 1 -4.979 6.228 1.343 1.00 0.00 H +HETATM 124 X123 DSP A 1 -5.174 8.466 1.208 1.00 0.00 C +HETATM 125 X124 DSP A 1 -4.676 9.248 1.821 1.00 0.00 H +HETATM 126 X125 DSP A 1 -6.255 8.671 1.193 1.00 0.00 H +HETATM 127 X126 DSP A 1 -4.559 8.552 -0.197 1.00 0.00 C +HETATM 128 X127 DSP A 1 -3.662 8.009 -0.159 1.00 0.00 H +HETATM 129 X128 DSP A 1 -4.381 9.569 -0.588 1.00 0.00 H +HETATM 130 X129 DSP A 1 -5.486 7.946 -1.255 1.00 0.00 C +HETATM 131 X130 DSP A 1 -6.424 8.529 -1.348 1.00 0.00 H +HETATM 132 X131 DSP A 1 -5.837 7.048 -0.793 1.00 0.00 H +HETATM 133 X132 DSP A 1 -4.731 7.699 -2.529 1.00 0.00 C +HETATM 134 X133 DSP A 1 -4.461 8.618 -2.993 1.00 0.00 H +HETATM 135 X134 DSP A 1 -3.800 7.114 -2.347 1.00 0.00 H +TER 136 DSP A 1 +HETATM 137 X000 POP B 1 -5.954 1.026 -8.458 1.00 0.00 C +HETATM 138 X001 POP B 1 -6.597 0.471 -7.793 1.00 0.00 H +HETATM 139 X002 POP B 1 -6.163 0.769 -9.487 1.00 0.00 H +HETATM 140 X003 POP B 1 -6.009 2.055 -8.170 1.00 0.00 H +HETATM 141 X004 POP B 1 -4.522 0.630 -8.192 1.00 0.00 C +HETATM 142 X005 POP B 1 -4.425 -0.416 -8.365 1.00 0.00 H +HETATM 143 X006 POP B 1 -4.312 0.722 -7.136 1.00 0.00 H +HETATM 144 X007 POP B 1 -3.475 1.429 -8.913 1.00 0.00 C +HETATM 145 X008 POP B 1 -3.775 2.479 -8.846 1.00 0.00 H +HETATM 146 X009 POP B 1 -3.606 1.233 -9.963 1.00 0.00 H +HETATM 147 X010 POP B 1 -2.012 1.374 -8.395 1.00 0.00 C +HETATM 148 X011 POP B 1 -1.954 1.840 -7.385 1.00 0.00 H +HETATM 149 X012 POP B 1 -1.505 2.127 -8.948 1.00 0.00 H +HETATM 150 X013 POP B 1 -1.371 -0.036 -8.364 1.00 0.00 C +HETATM 151 X014 POP B 1 -0.381 -0.004 -8.841 1.00 0.00 H +HETATM 152 X015 POP B 1 -2.002 -0.707 -8.897 1.00 0.00 H +HETATM 153 X016 POP B 1 -1.210 -0.711 -7.035 1.00 0.00 C +HETATM 154 X017 POP B 1 -0.441 -0.120 -6.478 1.00 0.00 H +HETATM 155 X018 POP B 1 -0.779 -1.691 -7.048 1.00 0.00 H +HETATM 156 X019 POP B 1 -2.493 -0.755 -6.133 1.00 0.00 C +HETATM 157 X020 POP B 1 -3.372 -1.208 -6.679 1.00 0.00 H +HETATM 158 X021 POP B 1 -2.879 0.270 -5.984 1.00 0.00 H +HETATM 159 X022 POP B 1 -2.403 -1.408 -4.807 1.00 0.00 C +HETATM 160 X023 POP B 1 -1.803 -0.876 -4.122 1.00 0.00 H +HETATM 161 X024 POP B 1 -1.883 -2.362 -4.887 1.00 0.00 H +HETATM 162 X025 POP B 1 -3.734 -1.708 -4.164 1.00 0.00 C +HETATM 163 X026 POP B 1 -4.509 -2.074 -4.929 1.00 0.00 H +HETATM 164 X027 POP B 1 -4.054 -0.787 -3.646 1.00 0.00 H +HETATM 165 X028 POP B 1 -3.754 -2.815 -3.141 1.00 0.00 C +HETATM 166 X029 POP B 1 -3.190 -3.734 -3.560 1.00 0.00 H +HETATM 167 X030 POP B 1 -4.746 -3.104 -3.115 1.00 0.00 H +HETATM 168 X031 POP B 1 -3.197 -2.511 -1.788 1.00 0.00 C +HETATM 169 X032 POP B 1 -2.301 -1.961 -1.831 1.00 0.00 H +HETATM 170 X033 POP B 1 -2.797 -3.424 -1.309 1.00 0.00 H +HETATM 171 X034 POP B 1 -4.231 -1.920 -0.785 1.00 0.00 C +HETATM 172 X035 POP B 1 -4.624 -0.949 -1.094 1.00 0.00 H +HETATM 173 X036 POP B 1 -3.763 -1.589 0.153 1.00 0.00 H +HETATM 174 X037 POP B 1 -5.419 -2.784 -0.330 1.00 0.00 C +HETATM 175 X038 POP B 1 -4.930 -3.790 -0.150 1.00 0.00 H +HETATM 176 X039 POP B 1 -6.001 -2.950 -1.243 1.00 0.00 H +HETATM 177 X040 POP B 1 -6.256 -2.403 0.858 1.00 0.00 C +HETATM 178 X041 POP B 1 -5.973 -1.390 1.302 1.00 0.00 H +HETATM 179 X042 POP B 1 -7.254 -2.065 0.507 1.00 0.00 H +HETATM 180 X043 POP B 1 -6.539 -3.482 1.945 1.00 0.00 C +HETATM 181 X044 POP B 1 -7.031 -3.059 2.720 1.00 0.00 H +HETATM 182 X045 POP B 1 -7.216 -4.133 1.454 1.00 0.00 H +HETATM 183 X046 POP B 1 -5.413 -4.255 2.543 1.00 0.00 C +HETATM 184 X047 POP B 1 -4.645 -4.957 1.900 1.00 0.00 O +HETATM 185 X048 POP B 1 -5.400 -4.365 3.901 1.00 0.00 O +HETATM 186 X049 POP B 1 -4.930 -5.602 4.523 1.00 0.00 C +HETATM 187 X050 POP B 1 -3.910 -5.844 4.311 1.00 0.00 H +HETATM 188 X051 POP B 1 -4.956 -5.547 5.634 1.00 0.00 H +HETATM 189 X052 POP B 1 -5.797 -6.742 4.052 1.00 0.00 C +HETATM 190 X053 POP B 1 -5.975 -6.722 2.992 1.00 0.00 H +HETATM 191 X054 POP B 1 -7.264 -6.699 4.540 1.00 0.00 C +HETATM 192 X055 POP B 1 -7.445 -6.382 5.602 1.00 0.00 H +HETATM 193 X056 POP B 1 -7.663 -7.616 4.510 1.00 0.00 H +HETATM 194 X057 POP B 1 -7.871 -5.813 3.582 1.00 0.00 O +HETATM 195 X058 POP B 1 -9.390 -5.415 3.663 1.00 0.00 P +HETATM 196 X059 POP B 1 -10.174 -6.738 3.097 1.00 0.00 O +HETATM 197 X060 POP B 1 -10.347 -6.221 2.250 1.00 0.00 H +HETATM 198 X061 POP B 1 -9.856 -5.046 4.969 1.00 0.00 O +HETATM 199 X062 POP B 1 -9.758 -4.732 2.386 1.00 0.00 O +HETATM 200 X063 POP B 1 -5.235 -8.055 4.411 1.00 0.00 O +HETATM 201 X064 POP B 1 -4.333 -8.749 3.669 1.00 0.00 C +HETATM 202 X065 POP B 1 -4.116 -9.891 3.993 1.00 0.00 O +HETATM 203 X066 POP B 1 -3.645 -8.236 2.423 1.00 0.00 C +HETATM 204 X067 POP B 1 -3.422 -7.233 2.652 1.00 0.00 H +HETATM 205 X068 POP B 1 -2.695 -8.731 2.350 1.00 0.00 H +HETATM 206 X069 POP B 1 -4.457 -8.230 1.157 1.00 0.00 C +HETATM 207 X070 POP B 1 -5.270 -7.563 1.228 1.00 0.00 H +HETATM 208 X071 POP B 1 -4.760 -9.217 0.930 1.00 0.00 H +HETATM 209 X072 POP B 1 -3.720 -7.714 -0.052 1.00 0.00 C +HETATM 210 X073 POP B 1 -3.247 -6.846 0.406 1.00 0.00 H +HETATM 211 X074 POP B 1 -2.973 -8.460 -0.460 1.00 0.00 H +HETATM 212 X075 POP B 1 -4.578 -7.010 -1.132 1.00 0.00 C +HETATM 213 X076 POP B 1 -5.143 -6.250 -0.726 1.00 0.00 H +HETATM 214 X077 POP B 1 -3.805 -6.548 -1.671 1.00 0.00 H +HETATM 215 X078 POP B 1 -5.378 -8.005 -2.037 1.00 0.00 C +HETATM 216 X079 POP B 1 -5.567 -7.486 -2.971 1.00 0.00 H +HETATM 217 X080 POP B 1 -4.709 -8.853 -2.248 1.00 0.00 H +HETATM 218 X081 POP B 1 -6.811 -8.364 -1.495 1.00 0.00 C +HETATM 219 X082 POP B 1 -7.218 -9.305 -1.789 1.00 0.00 H +HETATM 220 X083 POP B 1 -6.731 -8.358 -0.437 1.00 0.00 H +HETATM 221 X084 POP B 1 -7.868 -7.327 -1.880 1.00 0.00 C +HETATM 222 X085 POP B 1 -8.149 -7.444 -2.954 1.00 0.00 H +HETATM 223 X086 POP B 1 -8.895 -7.665 -1.526 1.00 0.00 H +HETATM 224 X087 POP B 1 -7.730 -5.874 -1.485 1.00 0.00 C +HETATM 225 X088 POP B 1 -7.649 -5.667 -0.370 1.00 0.00 H +HETATM 226 X089 POP B 1 -7.719 -4.828 -2.265 1.00 0.00 C +HETATM 227 X090 POP B 1 -7.721 -3.812 -1.925 1.00 0.00 H +HETATM 228 X091 POP B 1 -7.930 -4.718 -3.713 1.00 0.00 C +HETATM 229 X092 POP B 1 -8.736 -5.270 -4.050 1.00 0.00 H +HETATM 230 X093 POP B 1 -8.217 -3.731 -4.013 1.00 0.00 H +HETATM 231 X094 POP B 1 -6.673 -5.026 -4.559 1.00 0.00 C +HETATM 232 X095 POP B 1 -5.798 -4.846 -3.994 1.00 0.00 H +HETATM 233 X096 POP B 1 -6.652 -6.138 -4.806 1.00 0.00 H +HETATM 234 X097 POP B 1 -6.547 -4.211 -5.827 1.00 0.00 C +HETATM 235 X098 POP B 1 -7.495 -4.510 -6.330 1.00 0.00 H +HETATM 236 X099 POP B 1 -6.560 -3.153 -5.596 1.00 0.00 H +HETATM 237 X100 POP B 1 -5.231 -4.446 -6.417 1.00 0.00 C +HETATM 238 X101 POP B 1 -4.471 -4.307 -5.652 1.00 0.00 H +HETATM 239 X102 POP B 1 -5.248 -5.499 -6.861 1.00 0.00 H +HETATM 240 X103 POP B 1 -4.782 -3.499 -7.579 1.00 0.00 C +HETATM 241 X104 POP B 1 -5.335 -3.609 -8.427 1.00 0.00 H +HETATM 242 X105 POP B 1 -4.945 -2.402 -7.211 1.00 0.00 H +HETATM 243 X106 POP B 1 -3.314 -3.634 -7.986 1.00 0.00 C +HETATM 244 X107 POP B 1 -3.218 -2.764 -8.675 1.00 0.00 H +HETATM 245 X108 POP B 1 -2.741 -3.393 -7.107 1.00 0.00 H +HETATM 246 X109 POP B 1 -2.994 -4.975 -8.659 1.00 0.00 C +HETATM 247 X110 POP B 1 -3.100 -5.767 -8.001 1.00 0.00 H +HETATM 248 X111 POP B 1 -3.688 -5.113 -9.488 1.00 0.00 H +HETATM 249 X112 POP B 1 -1.535 -5.033 -9.045 1.00 0.00 C +HETATM 250 X113 POP B 1 -0.913 -4.636 -8.262 1.00 0.00 H +HETATM 251 X114 POP B 1 -1.175 -6.084 -9.191 1.00 0.00 H +HETATM 252 X115 POP B 1 -1.279 -4.483 -9.858 1.00 0.00 H +TER 253 POP B 1 +HETATM 254 X000 POP C 1 -1.487 7.755 -5.178 1.00 0.00 C +HETATM 255 X001 POP C 1 -1.314 8.254 -4.203 1.00 0.00 H +HETATM 256 X002 POP C 1 -2.419 8.130 -5.594 1.00 0.00 H +HETATM 257 X003 POP C 1 -0.726 8.098 -5.904 1.00 0.00 H +HETATM 258 X004 POP C 1 -1.611 6.247 -5.088 1.00 0.00 C +HETATM 259 X005 POP C 1 -2.193 5.844 -4.180 1.00 0.00 H +HETATM 260 X006 POP C 1 -0.610 5.840 -4.981 1.00 0.00 H +HETATM 261 X007 POP C 1 -2.178 5.542 -6.299 1.00 0.00 C +HETATM 262 X008 POP C 1 -1.572 5.945 -7.140 1.00 0.00 H +HETATM 263 X009 POP C 1 -3.121 5.980 -6.636 1.00 0.00 H +HETATM 264 X010 POP C 1 -2.240 4.065 -6.267 1.00 0.00 C +HETATM 265 X011 POP C 1 -1.230 3.543 -6.383 1.00 0.00 H +HETATM 266 X012 POP C 1 -2.814 3.769 -7.086 1.00 0.00 H +HETATM 267 X013 POP C 1 -2.743 3.310 -5.020 1.00 0.00 C +HETATM 268 X014 POP C 1 -3.584 2.639 -5.221 1.00 0.00 H +HETATM 269 X015 POP C 1 -3.225 4.036 -4.351 1.00 0.00 H +HETATM 270 X016 POP C 1 -1.667 2.395 -4.346 1.00 0.00 C +HETATM 271 X017 POP C 1 -0.826 2.919 -4.052 1.00 0.00 H +HETATM 272 X018 POP C 1 -1.165 1.593 -4.948 1.00 0.00 H +HETATM 273 X019 POP C 1 -2.223 1.814 -3.098 1.00 0.00 C +HETATM 274 X020 POP C 1 -3.021 1.080 -3.406 1.00 0.00 H +HETATM 275 X021 POP C 1 -2.701 2.632 -2.593 1.00 0.00 H +HETATM 276 X022 POP C 1 -1.293 1.082 -2.162 1.00 0.00 C +HETATM 277 X023 POP C 1 -0.367 1.656 -1.987 1.00 0.00 H +HETATM 278 X024 POP C 1 -0.999 0.108 -2.553 1.00 0.00 H +HETATM 279 X025 POP C 1 -1.786 0.903 -0.716 1.00 0.00 C +HETATM 280 X026 POP C 1 -2.888 0.690 -0.744 1.00 0.00 H +HETATM 281 X027 POP C 1 -1.645 1.831 -0.155 1.00 0.00 H +HETATM 282 X028 POP C 1 -1.237 -0.173 0.195 1.00 0.00 C +HETATM 283 X029 POP C 1 -1.229 -1.142 -0.287 1.00 0.00 H +HETATM 284 X030 POP C 1 -1.963 -0.134 1.033 1.00 0.00 H +HETATM 285 X031 POP C 1 0.094 0.227 0.815 1.00 0.00 C +HETATM 286 X032 POP C 1 0.081 1.229 1.077 1.00 0.00 H +HETATM 287 X033 POP C 1 0.939 0.199 0.065 1.00 0.00 H +HETATM 288 X034 POP C 1 0.499 -0.500 2.084 1.00 0.00 C +HETATM 289 X035 POP C 1 -0.411 -0.760 2.643 1.00 0.00 H +HETATM 290 X036 POP C 1 0.940 0.154 2.849 1.00 0.00 H +HETATM 291 X037 POP C 1 1.427 -1.619 1.774 1.00 0.00 C +HETATM 292 X038 POP C 1 2.354 -1.241 1.348 1.00 0.00 H +HETATM 293 X039 POP C 1 1.016 -2.307 0.969 1.00 0.00 H +HETATM 294 X040 POP C 1 1.965 -2.379 2.995 1.00 0.00 C +HETATM 295 X041 POP C 1 2.189 -1.668 3.774 1.00 0.00 H +HETATM 296 X042 POP C 1 2.890 -2.842 2.743 1.00 0.00 H +HETATM 297 X043 POP C 1 1.095 -3.472 3.483 1.00 0.00 C +HETATM 298 X044 POP C 1 1.102 -4.133 2.624 1.00 0.00 H +HETATM 299 X045 POP C 1 -0.018 -3.162 3.630 1.00 0.00 H 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-2.472 -1.160 1.00 0.00 H +HETATM 622 X107 POP E 1 0.729 -1.673 -2.637 1.00 0.00 H +HETATM 623 X108 POP E 1 0.178 -3.841 -2.807 1.00 0.00 C +HETATM 624 X109 POP E 1 0.290 -4.697 -2.189 1.00 0.00 H +HETATM 625 X110 POP E 1 -0.914 -3.691 -2.799 1.00 0.00 H +HETATM 626 X111 POP E 1 0.694 -3.975 -4.270 1.00 0.00 C +HETATM 627 X112 POP E 1 0.586 -2.981 -4.671 1.00 0.00 H +HETATM 628 X113 POP E 1 1.759 -4.220 -4.249 1.00 0.00 H +HETATM 629 X114 POP E 1 0.151 -4.962 -5.263 1.00 0.00 C +HETATM 630 X115 POP E 1 0.487 -4.774 -6.268 1.00 0.00 H +HETATM 631 X116 POP E 1 0.567 -5.969 -5.099 1.00 0.00 H +HETATM 632 X117 POP E 1 -1.347 -5.269 -5.294 1.00 0.00 C +HETATM 633 X118 POP E 1 -1.889 -4.366 -5.449 1.00 0.00 H +HETATM 634 X119 POP E 1 -1.600 -5.928 -6.129 1.00 0.00 H +HETATM 635 X120 POP E 1 -1.830 -6.030 -4.029 1.00 0.00 C +HETATM 636 X121 POP E 1 -2.041 -5.616 -3.060 1.00 0.00 H +HETATM 637 X122 POP E 1 -2.879 -6.283 -4.202 1.00 0.00 H +HETATM 638 X123 POP E 1 -1.336 -7.517 -3.851 1.00 0.00 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C +HETATM 675 X032 POP F 1 5.186 4.143 0.433 1.00 0.00 H +HETATM 676 X033 POP F 1 6.041 5.237 -0.388 1.00 0.00 H +HETATM 677 X034 POP F 1 7.065 4.308 1.284 1.00 0.00 C +HETATM 678 X035 POP F 1 7.398 3.322 1.642 1.00 0.00 H +HETATM 679 X036 POP F 1 6.364 4.686 2.022 1.00 0.00 H +HETATM 680 X037 POP F 1 8.168 5.405 1.209 1.00 0.00 C +HETATM 681 X038 POP F 1 7.808 6.431 0.952 1.00 0.00 H +HETATM 682 X039 POP F 1 8.816 5.173 0.360 1.00 0.00 H +HETATM 683 X040 POP F 1 9.187 5.520 2.333 1.00 0.00 C +HETATM 684 X041 POP F 1 8.719 6.002 3.197 1.00 0.00 H +HETATM 685 X042 POP F 1 10.047 6.138 2.037 1.00 0.00 H +HETATM 686 X043 POP F 1 9.627 4.185 2.904 1.00 0.00 C +HETATM 687 X044 POP F 1 10.252 4.303 3.766 1.00 0.00 H +HETATM 688 X045 POP F 1 8.741 3.578 3.221 1.00 0.00 H +HETATM 689 X046 POP F 1 10.280 3.333 1.816 1.00 0.00 C +HETATM 690 X047 POP F 1 11.140 3.721 1.054 1.00 0.00 O +HETATM 691 X048 POP F 1 9.843 2.095 1.894 1.00 0.00 O +HETATM 692 X049 POP F 1 10.376 1.119 1.029 1.00 0.00 C +HETATM 693 X050 POP F 1 11.473 1.177 0.969 1.00 0.00 H +HETATM 694 X051 POP F 1 9.995 1.169 0.000 1.00 0.00 H +HETATM 695 X052 POP F 1 10.007 -0.255 1.498 1.00 0.00 C +HETATM 696 X053 POP F 1 8.898 -0.118 1.585 1.00 0.00 H +HETATM 697 X054 POP F 1 10.501 -0.558 2.962 1.00 0.00 C +HETATM 698 X055 POP F 1 11.181 0.201 3.342 1.00 0.00 H +HETATM 699 X056 POP F 1 11.013 -1.506 2.954 1.00 0.00 H +HETATM 700 X057 POP F 1 9.521 -0.617 3.984 1.00 0.00 O +HETATM 701 X058 POP F 1 8.887 0.672 4.607 1.00 0.00 P +HETATM 702 X059 POP F 1 8.177 0.126 6.022 1.00 0.00 O +HETATM 703 X060 POP F 1 7.990 1.078 7.144 1.00 0.00 C +HETATM 704 X061 POP F 1 8.967 1.608 7.428 1.00 0.00 H +HETATM 705 X062 POP F 1 7.606 0.557 8.031 1.00 0.00 H +HETATM 706 X063 POP F 1 6.985 2.127 6.778 1.00 0.00 C +HETATM 707 X064 POP F 1 6.020 1.597 6.557 1.00 0.00 H +HETATM 708 X065 POP F 1 7.412 3.008 5.561 1.00 0.00 N +HETATM 709 X066 POP F 1 7.277 2.536 4.627 1.00 0.00 H +HETATM 710 X067 POP F 1 8.364 3.245 5.613 1.00 0.00 H +HETATM 711 X068 POP F 1 6.852 3.924 5.565 1.00 0.00 H +HETATM 712 X069 POP F 1 6.757 3.041 7.936 1.00 0.00 C +HETATM 713 X070 POP F 1 7.761 1.142 3.763 1.00 0.00 O +HETATM 714 X071 POP F 1 10.012 1.579 4.955 1.00 0.00 O +HETATM 715 X072 POP F 1 10.273 -1.383 0.612 1.00 0.00 O +HETATM 716 X073 POP F 1 9.511 -1.634 -0.424 1.00 0.00 C +HETATM 717 X074 POP F 1 8.634 -0.926 -0.949 1.00 0.00 O +HETATM 718 X075 POP F 1 7.017 2.636 9.082 1.00 0.00 O +HETATM 719 X076 POP F 1 6.263 4.118 7.752 1.00 0.00 O +HETATM 720 X077 POP F 1 9.748 -2.974 -1.039 1.00 0.00 C +HETATM 721 X078 POP F 1 9.064 -3.653 -0.575 1.00 0.00 H +HETATM 722 X079 POP F 1 10.751 -3.230 -0.835 1.00 0.00 H +HETATM 723 X080 POP F 1 9.372 -3.095 -2.511 1.00 0.00 C +HETATM 724 X081 POP F 1 10.143 -2.629 -3.172 1.00 0.00 H +HETATM 725 X082 POP F 1 8.499 -2.476 -2.735 1.00 0.00 H +HETATM 726 X083 POP F 1 9.274 -4.574 -3.022 1.00 0.00 C +HETATM 727 X084 POP F 1 10.107 -5.205 -2.759 1.00 0.00 H +HETATM 728 X085 POP F 1 8.460 -5.092 -2.502 1.00 0.00 H +HETATM 729 X086 POP F 1 9.114 -4.695 -4.597 1.00 0.00 C +HETATM 730 X087 POP F 1 10.029 -4.361 -5.110 1.00 0.00 H +HETATM 731 X088 POP F 1 8.965 -5.727 -4.881 1.00 0.00 H +HETATM 732 X089 POP F 1 7.953 -3.886 -5.168 1.00 0.00 C +HETATM 733 X090 POP F 1 7.963 -2.904 -4.685 1.00 0.00 H +HETATM 734 X091 POP F 1 8.203 -3.600 -6.231 1.00 0.00 H +HETATM 735 X092 POP F 1 6.581 -4.532 -4.995 1.00 0.00 C +HETATM 736 X093 POP F 1 6.166 -4.508 -5.987 1.00 0.00 H +HETATM 737 X094 POP F 1 6.553 -5.533 -4.623 1.00 0.00 H +HETATM 738 X095 POP F 1 5.632 -3.708 -4.025 1.00 0.00 C +HETATM 739 X096 POP F 1 5.535 -2.728 -4.568 1.00 0.00 H +HETATM 740 X097 POP F 1 4.583 -4.159 -4.075 1.00 0.00 H +HETATM 741 X098 POP F 1 6.086 -3.495 -2.522 1.00 0.00 C +HETATM 742 X099 POP F 1 6.529 -4.404 -2.053 1.00 0.00 H +HETATM 743 X100 POP F 1 5.991 -2.309 -1.881 1.00 0.00 C +HETATM 744 X101 POP F 1 6.246 -2.105 -0.810 1.00 0.00 H +HETATM 745 X102 POP F 1 5.295 -1.151 -2.463 1.00 0.00 C +HETATM 746 X103 POP F 1 4.428 -1.487 -3.000 1.00 0.00 H +HETATM 747 X104 POP F 1 5.016 -0.590 -1.575 1.00 0.00 H +HETATM 748 X105 POP F 1 6.227 -0.359 -3.317 1.00 0.00 C +HETATM 749 X106 POP F 1 7.147 -0.192 -2.788 1.00 0.00 H +HETATM 750 X107 POP F 1 6.418 -1.004 -4.094 1.00 0.00 H +HETATM 751 X108 POP F 1 5.572 0.950 -3.835 1.00 0.00 C +HETATM 752 X109 POP F 1 4.519 0.813 -4.050 1.00 0.00 H +HETATM 753 X110 POP F 1 5.660 1.744 -3.093 1.00 0.00 H +HETATM 754 X111 POP F 1 6.237 1.468 -5.148 1.00 0.00 C +HETATM 755 X112 POP F 1 7.252 1.827 -5.000 1.00 0.00 H +HETATM 756 X113 POP F 1 6.256 0.579 -5.833 1.00 0.00 H +HETATM 757 X114 POP F 1 5.468 2.566 -5.869 1.00 0.00 C +HETATM 758 X115 POP F 1 5.786 2.671 -6.951 1.00 0.00 H +HETATM 759 X116 POP F 1 4.445 2.218 -5.923 1.00 0.00 H +HETATM 760 X117 POP F 1 5.416 3.932 -5.062 1.00 0.00 C +HETATM 761 X118 POP F 1 4.719 4.681 -5.442 1.00 0.00 H +HETATM 762 X119 POP F 1 5.081 3.689 -4.114 1.00 0.00 H +HETATM 763 X120 POP F 1 6.812 4.616 -5.071 1.00 0.00 C +HETATM 764 X121 POP F 1 7.498 3.966 -4.588 1.00 0.00 H +HETATM 765 X122 POP F 1 7.024 4.746 -6.160 1.00 0.00 H +HETATM 766 X123 POP F 1 6.946 6.051 -4.581 1.00 0.00 C +HETATM 767 X124 POP F 1 8.048 6.354 -4.476 1.00 0.00 H +HETATM 768 X125 POP F 1 6.500 6.164 -3.595 1.00 0.00 H +HETATM 769 X126 POP F 1 6.455 6.794 -5.239 1.00 0.00 H +TER 770 POP F 1 +ENDMDL +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 54 55 +CONECT 54 53 +CONECT 55 53 56 +CONECT 56 55 57 58 59 +CONECT 57 56 +CONECT 58 56 +CONECT 59 56 60 61 79 +CONECT 60 59 +CONECT 61 59 62 63 64 +CONECT 62 61 +CONECT 63 61 +CONECT 64 61 65 +CONECT 65 64 66 77 78 +CONECT 66 65 67 +CONECT 67 66 68 69 70 +CONECT 68 67 +CONECT 69 67 +CONECT 70 67 71 72 76 +CONECT 71 70 +CONECT 72 70 73 74 75 +CONECT 73 72 +CONECT 74 72 +CONECT 75 72 +CONECT 76 70 82 83 +CONECT 77 65 +CONECT 78 65 +CONECT 79 59 80 +CONECT 80 79 81 133 +CONECT 81 80 +CONECT 82 76 +CONECT 83 76 +CONECT 84 85 86 87 88 +CONECT 85 84 +CONECT 86 84 +CONECT 87 84 +CONECT 88 84 89 90 91 +CONECT 89 88 +CONECT 90 88 +CONECT 91 88 92 93 94 +CONECT 92 91 +CONECT 93 91 +CONECT 94 91 95 96 97 +CONECT 95 94 +CONECT 96 94 +CONECT 97 94 98 99 100 +CONECT 98 97 +CONECT 99 97 +CONECT 100 97 101 102 103 +CONECT 101 100 +CONECT 102 100 +CONECT 103 100 104 105 106 +CONECT 104 103 +CONECT 105 103 +CONECT 106 103 107 108 109 +CONECT 107 106 +CONECT 108 106 +CONECT 109 106 110 111 112 +CONECT 110 109 +CONECT 111 109 +CONECT 112 109 113 114 115 +CONECT 113 112 +CONECT 114 112 +CONECT 115 112 116 117 118 +CONECT 116 115 +CONECT 117 115 +CONECT 118 115 119 120 121 +CONECT 119 118 +CONECT 120 118 +CONECT 121 118 122 123 124 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 125 126 127 +CONECT 125 124 +CONECT 126 124 +CONECT 127 124 128 129 130 +CONECT 128 127 +CONECT 129 127 +CONECT 130 127 131 132 133 +CONECT 131 130 +CONECT 132 130 +CONECT 133 80 130 134 135 +CONECT 134 133 +CONECT 135 133 +CONECT 137 138 139 140 141 +CONECT 138 137 +CONECT 139 137 +CONECT 140 137 +CONECT 141 137 142 143 144 +CONECT 142 141 +CONECT 143 141 +CONECT 144 141 145 146 147 +CONECT 145 144 +CONECT 146 144 +CONECT 147 144 148 149 150 +CONECT 148 147 +CONECT 149 147 +CONECT 150 147 151 152 153 +CONECT 151 150 +CONECT 152 150 +CONECT 153 150 154 155 156 +CONECT 154 153 +CONECT 155 153 +CONECT 156 153 157 158 159 +CONECT 157 156 +CONECT 158 156 +CONECT 159 156 160 161 162 +CONECT 160 159 +CONECT 161 159 +CONECT 162 159 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 167 168 +CONECT 166 165 +CONECT 167 165 +CONECT 168 165 169 170 171 +CONECT 169 168 +CONECT 170 168 +CONECT 171 168 172 173 174 +CONECT 172 171 +CONECT 173 171 +CONECT 174 171 175 176 177 +CONECT 175 174 +CONECT 176 174 +CONECT 177 174 178 179 180 +CONECT 178 177 +CONECT 179 177 +CONECT 180 177 181 182 183 +CONECT 181 180 +CONECT 182 180 +CONECT 183 180 184 185 +CONECT 184 183 +CONECT 185 183 186 +CONECT 186 185 187 188 189 +CONECT 187 186 +CONECT 188 186 +CONECT 189 186 190 191 200 +CONECT 190 189 +CONECT 191 189 192 193 194 +CONECT 192 191 +CONECT 193 191 +CONECT 194 191 195 +CONECT 195 194 196 198 199 +CONECT 196 195 197 +CONECT 197 196 +CONECT 198 195 +CONECT 199 195 +CONECT 200 189 201 +CONECT 201 200 202 203 +CONECT 202 201 +CONECT 203 201 204 205 206 +CONECT 204 203 +CONECT 205 203 +CONECT 206 203 207 208 209 +CONECT 207 206 +CONECT 208 206 +CONECT 209 206 210 211 212 +CONECT 210 209 +CONECT 211 209 +CONECT 212 209 213 214 215 +CONECT 213 212 +CONECT 214 212 +CONECT 215 212 216 217 218 +CONECT 216 215 +CONECT 217 215 +CONECT 218 215 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 224 +CONECT 222 221 +CONECT 223 221 +CONECT 224 221 225 226 +CONECT 225 224 +CONECT 226 224 227 228 +CONECT 227 226 +CONECT 228 226 229 230 231 +CONECT 229 228 +CONECT 230 228 +CONECT 231 228 232 233 234 +CONECT 232 231 +CONECT 233 231 +CONECT 234 231 235 236 237 +CONECT 235 234 +CONECT 236 234 +CONECT 237 234 238 239 240 +CONECT 238 237 +CONECT 239 237 +CONECT 240 237 241 242 243 +CONECT 241 240 +CONECT 242 240 +CONECT 243 240 244 245 246 +CONECT 244 243 +CONECT 245 243 +CONECT 246 243 247 248 249 +CONECT 247 246 +CONECT 248 246 +CONECT 249 246 250 251 252 +CONECT 250 249 +CONECT 251 249 +CONECT 252 249 +CONECT 254 255 256 257 258 +CONECT 255 254 +CONECT 256 254 +CONECT 257 254 +CONECT 258 254 259 260 261 +CONECT 259 258 +CONECT 260 258 +CONECT 261 258 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 267 +CONECT 265 264 +CONECT 266 264 +CONECT 267 264 268 269 270 +CONECT 268 267 +CONECT 269 267 +CONECT 270 267 271 272 273 +CONECT 271 270 +CONECT 272 270 +CONECT 273 270 274 275 276 +CONECT 274 273 +CONECT 275 273 +CONECT 276 273 277 278 279 +CONECT 277 276 +CONECT 278 276 +CONECT 279 276 280 281 282 +CONECT 280 279 +CONECT 281 279 +CONECT 282 279 283 284 285 +CONECT 283 282 +CONECT 284 282 +CONECT 285 282 286 287 288 +CONECT 286 285 +CONECT 287 285 +CONECT 288 285 289 290 291 +CONECT 289 288 +CONECT 290 288 +CONECT 291 288 292 293 294 +CONECT 292 291 +CONECT 293 291 +CONECT 294 291 295 296 297 +CONECT 295 294 +CONECT 296 294 +CONECT 297 294 298 299 300 +CONECT 298 297 +CONECT 299 297 +CONECT 300 297 301 302 +CONECT 301 300 +CONECT 302 300 303 +CONECT 303 302 304 305 306 +CONECT 304 303 +CONECT 305 303 +CONECT 306 303 307 308 335 +CONECT 307 306 +CONECT 308 306 309 310 311 +CONECT 309 308 +CONECT 310 308 +CONECT 311 308 312 +CONECT 312 311 313 333 334 +CONECT 313 312 314 +CONECT 314 313 315 316 317 +CONECT 315 314 +CONECT 316 314 +CONECT 317 314 318 319 320 +CONECT 318 317 +CONECT 319 317 +CONECT 320 317 321 325 329 +CONECT 321 320 322 323 324 +CONECT 322 321 +CONECT 323 321 +CONECT 324 321 +CONECT 325 320 326 327 328 +CONECT 326 325 +CONECT 327 325 +CONECT 328 325 +CONECT 329 320 330 331 332 +CONECT 330 329 +CONECT 331 329 +CONECT 332 329 +CONECT 333 312 +CONECT 334 312 +CONECT 335 306 336 +CONECT 336 335 337 338 +CONECT 337 336 +CONECT 338 336 339 340 341 +CONECT 339 338 +CONECT 340 338 +CONECT 341 338 342 343 344 +CONECT 342 341 +CONECT 343 341 +CONECT 344 341 345 346 347 +CONECT 345 344 +CONECT 346 344 +CONECT 347 344 348 349 350 +CONECT 348 347 +CONECT 349 347 +CONECT 350 347 351 352 353 +CONECT 351 350 +CONECT 352 350 +CONECT 353 350 354 355 356 +CONECT 354 353 +CONECT 355 353 +CONECT 356 353 357 358 359 +CONECT 357 356 +CONECT 358 356 +CONECT 359 356 360 361 +CONECT 360 359 +CONECT 361 359 362 363 +CONECT 362 361 +CONECT 363 361 364 365 366 +CONECT 364 363 +CONECT 365 363 +CONECT 366 363 367 368 369 +CONECT 367 366 +CONECT 368 366 +CONECT 369 366 370 371 372 +CONECT 370 369 +CONECT 371 369 +CONECT 372 369 373 374 375 +CONECT 373 372 +CONECT 374 372 +CONECT 375 372 376 377 378 +CONECT 376 375 +CONECT 377 375 +CONECT 378 375 379 380 381 +CONECT 379 378 +CONECT 380 378 +CONECT 381 378 382 383 384 +CONECT 382 381 +CONECT 383 381 +CONECT 384 381 385 386 387 +CONECT 385 384 +CONECT 386 384 +CONECT 387 384 +CONECT 389 390 391 392 393 +CONECT 390 389 +CONECT 391 389 +CONECT 392 389 +CONECT 393 389 394 395 396 +CONECT 394 393 +CONECT 395 393 +CONECT 396 393 397 398 399 +CONECT 397 396 +CONECT 398 396 +CONECT 399 396 400 401 402 +CONECT 400 399 +CONECT 401 399 +CONECT 402 399 403 404 405 +CONECT 403 402 +CONECT 404 402 +CONECT 405 402 406 407 408 +CONECT 406 405 +CONECT 407 405 +CONECT 408 405 409 410 411 +CONECT 409 408 +CONECT 410 408 +CONECT 411 408 412 413 414 +CONECT 412 411 +CONECT 413 411 +CONECT 414 411 415 416 417 +CONECT 415 414 +CONECT 416 414 +CONECT 417 414 418 419 420 +CONECT 418 417 +CONECT 419 417 +CONECT 420 417 421 422 423 +CONECT 421 420 +CONECT 422 420 +CONECT 423 420 424 425 426 +CONECT 424 423 +CONECT 425 423 +CONECT 426 423 427 428 429 +CONECT 427 426 +CONECT 428 426 +CONECT 429 426 430 431 432 +CONECT 430 429 +CONECT 431 429 +CONECT 432 429 433 434 435 +CONECT 433 432 +CONECT 434 432 +CONECT 435 432 436 437 +CONECT 436 435 +CONECT 437 435 438 +CONECT 438 437 439 440 441 +CONECT 439 438 +CONECT 440 438 +CONECT 441 438 442 443 461 +CONECT 442 441 +CONECT 443 441 444 445 446 +CONECT 444 443 +CONECT 445 443 +CONECT 446 443 447 +CONECT 447 446 448 459 460 +CONECT 448 447 449 +CONECT 449 448 450 451 452 +CONECT 450 449 +CONECT 451 449 +CONECT 452 449 453 454 455 +CONECT 453 452 +CONECT 454 452 +CONECT 455 452 456 457 458 +CONECT 456 455 +CONECT 457 455 +CONECT 458 455 +CONECT 459 447 +CONECT 460 447 +CONECT 461 441 462 +CONECT 462 461 463 464 +CONECT 463 462 +CONECT 464 462 465 466 467 +CONECT 465 464 +CONECT 466 464 +CONECT 467 464 468 469 470 +CONECT 468 467 +CONECT 469 467 +CONECT 470 467 471 472 473 +CONECT 471 470 +CONECT 472 470 +CONECT 473 470 474 475 476 +CONECT 474 473 +CONECT 475 473 +CONECT 476 473 477 478 479 +CONECT 477 476 +CONECT 478 476 +CONECT 479 476 480 481 482 +CONECT 480 479 +CONECT 481 479 +CONECT 482 479 483 484 485 +CONECT 483 482 +CONECT 484 482 +CONECT 485 482 486 487 +CONECT 486 485 +CONECT 487 485 488 489 +CONECT 488 487 +CONECT 489 487 490 491 492 +CONECT 490 489 +CONECT 491 489 +CONECT 492 489 493 494 495 +CONECT 493 492 +CONECT 494 492 +CONECT 495 492 496 497 498 +CONECT 496 495 +CONECT 497 495 +CONECT 498 495 499 500 501 +CONECT 499 498 +CONECT 500 498 +CONECT 501 498 502 503 504 +CONECT 502 501 +CONECT 503 501 +CONECT 504 501 505 506 507 +CONECT 505 504 +CONECT 506 504 +CONECT 507 504 508 509 510 +CONECT 508 507 +CONECT 509 507 +CONECT 510 507 511 512 513 +CONECT 511 510 +CONECT 512 510 +CONECT 513 510 +CONECT 515 516 517 518 519 +CONECT 516 515 +CONECT 517 515 +CONECT 518 515 +CONECT 519 515 520 521 522 +CONECT 520 519 +CONECT 521 519 +CONECT 522 519 523 524 525 +CONECT 523 522 +CONECT 524 522 +CONECT 525 522 526 527 528 +CONECT 526 525 +CONECT 527 525 +CONECT 528 525 529 530 531 +CONECT 529 528 +CONECT 530 528 +CONECT 531 528 532 533 534 +CONECT 532 531 +CONECT 533 531 +CONECT 534 531 535 536 537 +CONECT 535 534 +CONECT 536 534 +CONECT 537 534 538 539 540 +CONECT 538 537 +CONECT 539 537 +CONECT 540 537 541 542 543 +CONECT 541 540 +CONECT 542 540 +CONECT 543 540 544 545 546 +CONECT 544 543 +CONECT 545 543 +CONECT 546 543 547 548 549 +CONECT 547 546 +CONECT 548 546 +CONECT 549 546 550 551 552 +CONECT 550 549 +CONECT 551 549 +CONECT 552 549 553 554 555 +CONECT 553 552 +CONECT 554 552 +CONECT 555 552 556 557 558 +CONECT 556 555 +CONECT 557 555 +CONECT 558 555 559 560 561 +CONECT 559 558 +CONECT 560 558 +CONECT 561 558 562 563 +CONECT 562 561 +CONECT 563 561 564 +CONECT 564 563 565 566 567 +CONECT 565 564 +CONECT 566 564 +CONECT 567 564 568 569 587 +CONECT 568 567 +CONECT 569 567 570 571 572 +CONECT 570 569 +CONECT 571 569 +CONECT 572 569 573 +CONECT 573 572 574 585 586 +CONECT 574 573 575 +CONECT 575 574 576 577 578 +CONECT 576 575 +CONECT 577 575 +CONECT 578 575 579 580 582 +CONECT 579 578 +CONECT 580 578 581 +CONECT 581 580 +CONECT 582 578 583 584 590 +CONECT 583 582 +CONECT 584 582 +CONECT 585 573 +CONECT 586 573 +CONECT 587 567 588 +CONECT 588 587 589 592 +CONECT 589 588 +CONECT 590 582 591 +CONECT 591 590 +CONECT 592 588 593 594 595 +CONECT 593 592 +CONECT 594 592 +CONECT 595 592 596 597 598 +CONECT 596 595 +CONECT 597 595 +CONECT 598 595 599 600 601 +CONECT 599 598 +CONECT 600 598 +CONECT 601 598 602 603 604 +CONECT 602 601 +CONECT 603 601 +CONECT 604 601 605 606 607 +CONECT 605 604 +CONECT 606 604 +CONECT 607 604 608 609 610 +CONECT 608 607 +CONECT 609 607 +CONECT 610 607 611 612 613 +CONECT 611 610 +CONECT 612 610 +CONECT 613 610 614 615 +CONECT 614 613 +CONECT 615 613 616 617 +CONECT 616 615 +CONECT 617 615 618 619 620 +CONECT 618 617 +CONECT 619 617 +CONECT 620 617 621 622 623 +CONECT 621 620 +CONECT 622 620 +CONECT 623 620 624 625 626 +CONECT 624 623 +CONECT 625 623 +CONECT 626 623 627 628 629 +CONECT 627 626 +CONECT 628 626 +CONECT 629 626 630 631 632 +CONECT 630 629 +CONECT 631 629 +CONECT 632 629 633 634 635 +CONECT 633 632 +CONECT 634 632 +CONECT 635 632 636 637 638 +CONECT 636 635 +CONECT 637 635 +CONECT 638 635 639 640 641 +CONECT 639 638 +CONECT 640 638 +CONECT 641 638 +CONECT 643 644 645 646 647 +CONECT 644 643 +CONECT 645 643 +CONECT 646 643 +CONECT 647 643 648 649 650 +CONECT 648 647 +CONECT 649 647 +CONECT 650 647 651 652 653 +CONECT 651 650 +CONECT 652 650 +CONECT 653 650 654 655 656 +CONECT 654 653 +CONECT 655 653 +CONECT 656 653 657 658 659 +CONECT 657 656 +CONECT 658 656 +CONECT 659 656 660 661 662 +CONECT 660 659 +CONECT 661 659 +CONECT 662 659 663 664 665 +CONECT 663 662 +CONECT 664 662 +CONECT 665 662 666 667 668 +CONECT 666 665 +CONECT 667 665 +CONECT 668 665 669 670 671 +CONECT 669 668 +CONECT 670 668 +CONECT 671 668 672 673 674 +CONECT 672 671 +CONECT 673 671 +CONECT 674 671 675 676 677 +CONECT 675 674 +CONECT 676 674 +CONECT 677 674 678 679 680 +CONECT 678 677 +CONECT 679 677 +CONECT 680 677 681 682 683 +CONECT 681 680 +CONECT 682 680 +CONECT 683 680 684 685 686 +CONECT 684 683 +CONECT 685 683 +CONECT 686 683 687 688 689 +CONECT 687 686 +CONECT 688 686 +CONECT 689 686 690 691 +CONECT 690 689 +CONECT 691 689 692 +CONECT 692 691 693 694 695 +CONECT 693 692 +CONECT 694 692 +CONECT 695 692 696 697 715 +CONECT 696 695 +CONECT 697 695 698 699 700 +CONECT 698 697 +CONECT 699 697 +CONECT 700 697 701 +CONECT 701 700 702 713 714 +CONECT 702 701 703 +CONECT 703 702 704 705 706 +CONECT 704 703 +CONECT 705 703 +CONECT 706 703 707 708 712 +CONECT 707 706 +CONECT 708 706 709 710 711 +CONECT 709 708 +CONECT 710 708 +CONECT 711 708 +CONECT 712 706 718 719 +CONECT 713 701 +CONECT 714 701 +CONECT 715 695 716 +CONECT 716 715 717 720 +CONECT 717 716 +CONECT 718 712 +CONECT 719 712 +CONECT 720 716 721 722 723 +CONECT 721 720 +CONECT 722 720 +CONECT 723 720 724 725 726 +CONECT 724 723 +CONECT 725 723 +CONECT 726 723 727 728 729 +CONECT 727 726 +CONECT 728 726 +CONECT 729 726 730 731 732 +CONECT 730 729 +CONECT 731 729 +CONECT 732 729 733 734 735 +CONECT 733 732 +CONECT 734 732 +CONECT 735 732 736 737 738 +CONECT 736 735 +CONECT 737 735 +CONECT 738 735 739 740 741 +CONECT 739 738 +CONECT 740 738 +CONECT 741 738 742 743 +CONECT 742 741 +CONECT 743 741 744 745 +CONECT 744 743 +CONECT 745 743 746 747 748 +CONECT 746 745 +CONECT 747 745 +CONECT 748 745 749 750 751 +CONECT 749 748 +CONECT 750 748 +CONECT 751 748 752 753 754 +CONECT 752 751 +CONECT 753 751 +CONECT 754 751 755 756 757 +CONECT 755 754 +CONECT 756 754 +CONECT 757 754 758 759 760 +CONECT 758 757 +CONECT 759 757 +CONECT 760 757 761 762 763 +CONECT 761 760 +CONECT 762 760 +CONECT 763 760 764 765 766 +CONECT 764 763 +CONECT 765 763 +CONECT 766 763 767 768 769 +CONECT 767 766 +CONECT 768 766 +CONECT 769 766 +END diff --git a/amber/test/cases/lipid.13/test.0.leap b/amber/test/cases/lipid.13/test.0.leap new file mode 100644 index 00000000..7fa7e302 --- /dev/null +++ b/amber/test/cases/lipid.13/test.0.leap @@ -0,0 +1,16 @@ +source oldff/leaprc.lipid17 +chain_1 = sequence { ST PH- DHA } +chain_2 = sequence { ST PC DHA } +chain_3 = sequence { ST PE DHA } +chain_4 = sequence { ST PGR DHA } +chain_5 = sequence { ST PS DHA } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.13/test.1.leap b/amber/test/cases/lipid.13/test.1.leap new file mode 100644 index 00000000..d59e27a0 --- /dev/null +++ b/amber/test/cases/lipid.13/test.1.leap @@ -0,0 +1,16 @@ +source leaprc.lipid21 +chain_1 = sequence { ST PH- DHA } +chain_2 = sequence { ST PC DHA } +chain_3 = sequence { ST PE DHA } +chain_4 = sequence { ST PGR DHA } +chain_5 = sequence { ST PS DHA } +set chain_1 tail null +set chain_2 tail null +set chain_3 tail null +set chain_4 tail null +test_case = sequence { chain_1 chain_2 chain_3 chain_4 chain_5 } +saveOff test_case test.off +loadOff test.off +saveAmberParm test_case test.top test.crd +savePdb test_case test.pdb +quit diff --git a/amber/test/cases/lipid.13/test.json b/amber/test/cases/lipid.13/test.json new file mode 100644 index 00000000..3dfd97d0 --- /dev/null +++ b/amber/test/cases/lipid.13/test.json @@ -0,0 +1,22 @@ +{ + "force_field_list": [ + [ + [ + "oldff/leaprc.lipid17" + ], + [ + "lipid17_merged.xml" + ] + ], + [ + [ + "leaprc.lipid21" + ], + [ + "lipid21_merged.xml" + ] + ] + ], + "template_list": null, + "skip_list": null +} \ No newline at end of file diff --git a/amber/test/cases/lipid.13/test.pdb b/amber/test/cases/lipid.13/test.pdb new file mode 100644 index 00000000..e5dacee7 --- /dev/null +++ b/amber/test/cases/lipid.13/test.pdb @@ -0,0 +1,4051 @@ +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +MODEL 1 +HETATM 1 X000 SDP A 1 0.210 7.832 2.764 1.00 0.00 C +HETATM 2 X001 SDP A 1 0.852 7.675 1.870 1.00 0.00 H +HETATM 3 X002 SDP A 1 0.041 6.833 3.192 1.00 0.00 H +HETATM 4 X003 SDP A 1 0.890 8.387 3.437 1.00 0.00 H +HETATM 5 X004 SDP A 1 -1.133 8.455 2.384 1.00 0.00 C +HETATM 6 X005 SDP A 1 -1.067 9.493 1.953 1.00 0.00 H +HETATM 7 X006 SDP A 1 -1.681 8.699 3.304 1.00 0.00 H +HETATM 8 X007 SDP A 1 -2.034 7.538 1.650 1.00 0.00 C +HETATM 9 X008 SDP A 1 -2.171 6.546 2.082 1.00 0.00 H +HETATM 10 X009 SDP A 1 -1.465 7.191 0.747 1.00 0.00 H +HETATM 11 X010 SDP A 1 -3.319 8.164 1.259 1.00 0.00 C +HETATM 12 X011 SDP A 1 -3.030 9.056 0.726 1.00 0.00 H +HETATM 13 X012 SDP A 1 -3.806 8.552 2.135 1.00 0.00 H +HETATM 14 X013 SDP A 1 -4.187 7.232 0.449 1.00 0.00 C +HETATM 15 X014 SDP A 1 -5.201 7.650 0.452 1.00 0.00 H +HETATM 16 X015 SDP A 1 -4.332 6.249 0.974 1.00 0.00 H +HETATM 17 X016 SDP A 1 -3.614 7.073 -0.929 1.00 0.00 C +HETATM 18 X017 SDP A 1 -2.745 6.440 -0.899 1.00 0.00 H +HETATM 19 X018 SDP A 1 -3.293 8.054 -1.295 1.00 0.00 H +HETATM 20 X019 SDP A 1 -4.625 6.426 -1.907 1.00 0.00 C +HETATM 21 X020 SDP A 1 -5.579 6.991 -1.735 1.00 0.00 H +HETATM 22 X021 SDP A 1 -4.801 5.374 -1.560 1.00 0.00 H +HETATM 23 X022 SDP A 1 -4.142 6.510 -3.333 1.00 0.00 C +HETATM 24 X023 SDP A 1 -3.095 6.527 -3.399 1.00 0.00 H +HETATM 25 X024 SDP A 1 -4.399 7.524 -3.552 1.00 0.00 H +HETATM 26 X025 SDP A 1 -4.753 5.574 -4.352 1.00 0.00 C +HETATM 27 X026 SDP A 1 -4.951 6.094 -5.369 1.00 0.00 H +HETATM 28 X027 SDP A 1 -5.747 5.227 -3.957 1.00 0.00 H +HETATM 29 X028 SDP A 1 -3.921 4.417 -4.676 1.00 0.00 C +HETATM 30 X029 SDP A 1 -2.910 4.769 -5.023 1.00 0.00 H +HETATM 31 X030 SDP A 1 -4.359 3.867 -5.551 1.00 0.00 H +HETATM 32 X031 SDP A 1 -3.725 3.431 -3.558 1.00 0.00 C +HETATM 33 X032 SDP A 1 -3.659 3.867 -2.560 1.00 0.00 H +HETATM 34 X033 SDP A 1 -2.799 2.916 -3.798 1.00 0.00 H +HETATM 35 X034 SDP A 1 -4.772 2.288 -3.464 1.00 0.00 C +HETATM 36 X035 SDP A 1 -5.794 2.601 -3.740 1.00 0.00 H +HETATM 37 X036 SDP A 1 -4.847 1.943 -2.431 1.00 0.00 H +HETATM 38 X037 SDP A 1 -4.491 1.127 -4.441 1.00 0.00 C +HETATM 39 X038 SDP A 1 -3.529 0.766 -4.209 1.00 0.00 H +HETATM 40 X039 SDP A 1 -4.427 1.493 -5.494 1.00 0.00 H +HETATM 41 X040 SDP A 1 -5.553 0.036 -4.403 1.00 0.00 C +HETATM 42 X041 SDP A 1 -5.521 -0.547 -3.477 1.00 0.00 H +HETATM 43 X042 SDP A 1 -6.549 0.474 -4.453 1.00 0.00 H +HETATM 44 X043 SDP A 1 -5.517 -1.070 -5.537 1.00 0.00 C +HETATM 45 X044 SDP A 1 -6.291 -1.795 -5.315 1.00 0.00 H +HETATM 46 X045 SDP A 1 -4.570 -1.503 -5.458 1.00 0.00 H +HETATM 47 X046 SDP A 1 -5.751 -0.600 -6.999 1.00 0.00 C +HETATM 48 X047 SDP A 1 -5.819 -1.441 -7.694 1.00 0.00 H +HETATM 49 X048 SDP A 1 -4.846 -0.058 -7.210 1.00 0.00 H +HETATM 50 X049 SDP A 1 -7.083 0.188 -7.250 1.00 0.00 C +HETATM 51 X050 SDP A 1 -7.392 0.097 -8.275 1.00 0.00 H +HETATM 52 X051 SDP A 1 -7.852 -0.283 -6.587 1.00 0.00 H +HETATM 53 X052 SDP A 1 -6.984 1.664 -6.849 1.00 0.00 C +HETATM 54 X053 SDP A 1 -6.093 2.368 -7.252 1.00 0.00 O +HETATM 55 X054 SDP A 1 -7.910 2.016 -5.963 1.00 0.00 O +HETATM 56 X055 SDP A 1 -7.898 3.367 -5.408 1.00 0.00 C +HETATM 57 X056 SDP A 1 -8.203 4.079 -6.149 1.00 0.00 H +HETATM 58 X057 SDP A 1 -6.906 3.564 -5.130 1.00 0.00 H +HETATM 59 X058 SDP A 1 -8.708 3.360 -4.133 1.00 0.00 C +HETATM 60 X059 SDP A 1 -9.765 3.358 -4.481 1.00 0.00 H +HETATM 61 X060 SDP A 1 -8.457 4.590 -3.197 1.00 0.00 C +HETATM 62 X061 SDP A 1 -7.440 4.807 -3.061 1.00 0.00 H +HETATM 63 X062 SDP A 1 -8.937 4.329 -2.231 1.00 0.00 H +HETATM 64 X063 SDP A 1 -9.152 5.681 -3.751 1.00 0.00 O +HETATM 65 X064 SDP A 1 -8.447 6.851 -4.548 1.00 0.00 P +HETATM 66 X065 SDP A 1 -7.608 7.658 -3.536 1.00 0.00 O +HETATM 67 X066 SDP A 1 -8.108 8.369 -3.878 1.00 0.00 H +HETATM 68 X067 SDP A 1 -7.589 6.358 -5.608 1.00 0.00 O +HETATM 69 X068 SDP A 1 -9.375 7.955 -4.856 1.00 0.00 O +HETATM 70 X069 SDP A 1 -8.336 2.162 -3.301 1.00 0.00 O +HETATM 71 X070 SDP A 1 -9.122 1.057 -3.472 1.00 0.00 C +HETATM 72 X071 SDP A 1 -10.024 0.942 -4.257 1.00 0.00 O +HETATM 73 X072 SDP A 1 -5.140 6.616 5.420 1.00 0.00 C +HETATM 74 X073 SDP A 1 -6.055 6.822 6.051 1.00 0.00 H +HETATM 75 X074 SDP A 1 -5.439 6.280 3.982 1.00 0.00 C +HETATM 76 X075 SDP A 1 -4.562 5.902 3.514 1.00 0.00 H +HETATM 77 X076 SDP A 1 -5.809 7.201 3.466 1.00 0.00 H +HETATM 78 X077 SDP A 1 -6.475 5.192 3.935 1.00 0.00 C +HETATM 79 X078 SDP A 1 -6.726 4.796 4.947 1.00 0.00 H +HETATM 80 X079 SDP A 1 -7.185 4.813 2.834 1.00 0.00 C +HETATM 81 X080 SDP A 1 -8.023 4.142 2.913 1.00 0.00 H +HETATM 82 X081 SDP A 1 -7.189 5.425 1.435 1.00 0.00 C +HETATM 83 X082 SDP A 1 -6.750 6.390 1.395 1.00 0.00 H +HETATM 84 X083 SDP A 1 -8.214 5.633 1.195 1.00 0.00 H +HETATM 85 X084 SDP A 1 -6.479 4.608 0.372 1.00 0.00 C +HETATM 86 X085 SDP A 1 -5.463 4.920 0.211 1.00 0.00 H +HETATM 87 X086 SDP A 1 -7.020 3.484 -0.214 1.00 0.00 C +HETATM 88 X087 SDP A 1 -6.367 2.931 -0.890 1.00 0.00 H +HETATM 89 X088 SDP A 1 -8.318 2.858 0.067 1.00 0.00 C +HETATM 90 X089 SDP A 1 -8.575 2.128 -0.684 1.00 0.00 H +HETATM 91 X090 SDP A 1 -9.106 3.604 -0.157 1.00 0.00 H +HETATM 92 X091 SDP A 1 -8.402 2.151 1.405 1.00 0.00 C +HETATM 93 X092 SDP A 1 -7.720 2.601 2.127 1.00 0.00 H +HETATM 94 X093 SDP A 1 -9.083 1.037 1.834 1.00 0.00 C +HETATM 95 X094 SDP A 1 -8.967 0.660 2.824 1.00 0.00 H +HETATM 96 X095 SDP A 1 -10.156 0.178 1.177 1.00 0.00 C +HETATM 97 X096 SDP A 1 -10.842 -0.059 1.968 1.00 0.00 H +HETATM 98 X097 SDP A 1 -9.701 -0.774 0.917 1.00 0.00 H +HETATM 99 X098 SDP A 1 -10.879 0.866 0.052 1.00 0.00 C +HETATM 100 X099 SDP A 1 -11.460 1.709 0.410 1.00 0.00 H +HETATM 101 X100 SDP A 1 -10.839 0.496 -1.214 1.00 0.00 C +HETATM 102 X101 SDP A 1 -11.500 1.036 -1.872 1.00 0.00 H +HETATM 103 X102 SDP A 1 -10.054 -0.615 -1.870 1.00 0.00 C +HETATM 104 X103 SDP A 1 -10.644 -1.086 -2.596 1.00 0.00 H +HETATM 105 X104 SDP A 1 -9.894 -1.374 -1.118 1.00 0.00 H +HETATM 106 X105 SDP A 1 -8.753 -0.125 -2.605 1.00 0.00 C +HETATM 107 X106 SDP A 1 -8.285 -0.841 -3.305 1.00 0.00 H +HETATM 108 X107 SDP A 1 -8.018 0.224 -1.815 1.00 0.00 H +HETATM 109 X108 SDP A 1 -3.900 6.658 5.970 1.00 0.00 C +HETATM 110 X109 SDP A 1 -3.753 6.862 7.029 1.00 0.00 H +HETATM 111 X110 SDP A 1 -2.599 6.436 5.276 1.00 0.00 C +HETATM 112 X111 SDP A 1 -2.588 6.844 4.240 1.00 0.00 H +HETATM 113 X112 SDP A 1 -1.875 6.993 5.821 1.00 0.00 H +HETATM 114 X113 SDP A 1 -2.194 5.016 5.181 1.00 0.00 C +HETATM 115 X114 SDP A 1 -1.878 4.823 4.171 1.00 0.00 H +HETATM 116 X115 SDP A 1 -2.189 4.060 6.101 1.00 0.00 C +HETATM 117 X116 SDP A 1 -1.932 3.047 5.867 1.00 0.00 H +HETATM 118 X117 SDP A 1 -2.597 4.160 7.501 1.00 0.00 C +HETATM 119 X118 SDP A 1 -1.947 3.517 8.138 1.00 0.00 H +HETATM 120 X119 SDP A 1 -2.415 5.142 7.907 1.00 0.00 H +HETATM 121 X120 SDP A 1 -3.980 3.691 7.690 1.00 0.00 C +HETATM 122 X121 SDP A 1 -4.334 4.110 8.641 1.00 0.00 H +HETATM 123 X122 SDP A 1 -4.039 2.661 7.898 1.00 0.00 H +HETATM 124 X123 SDP A 1 -4.698 3.966 6.876 1.00 0.00 H +TER 125 SDP A 1 +HETATM 126 X000 SDP B 1 2.731 4.956 -8.451 1.00 0.00 C +HETATM 127 X001 SDP B 1 2.751 4.976 -9.574 1.00 0.00 H +HETATM 128 X002 SDP B 1 2.377 3.906 -8.239 1.00 0.00 H +HETATM 129 X003 SDP B 1 3.785 4.948 -8.072 1.00 0.00 H +HETATM 130 X004 SDP B 1 1.956 6.119 -7.819 1.00 0.00 C +HETATM 131 X005 SDP B 1 0.829 5.946 -7.873 1.00 0.00 H +HETATM 132 X006 SDP B 1 2.223 7.068 -8.351 1.00 0.00 H +HETATM 133 X007 SDP B 1 2.252 6.366 -6.356 1.00 0.00 C +HETATM 134 X008 SDP B 1 3.106 7.010 -6.283 1.00 0.00 H +HETATM 135 X009 SDP B 1 2.493 5.388 -5.876 1.00 0.00 H +HETATM 136 X010 SDP B 1 1.163 7.035 -5.583 1.00 0.00 C +HETATM 137 X011 SDP B 1 0.215 6.643 -5.830 1.00 0.00 H +HETATM 138 X012 SDP B 1 1.171 8.022 -5.954 1.00 0.00 H +HETATM 139 X013 SDP B 1 1.299 6.918 -4.153 1.00 0.00 C +HETATM 140 X014 SDP B 1 2.060 7.519 -3.727 1.00 0.00 H +HETATM 141 X015 SDP B 1 1.581 5.886 -4.017 1.00 0.00 H +HETATM 142 X016 SDP B 1 -0.004 7.139 -3.366 1.00 0.00 C +HETATM 143 X017 SDP B 1 -0.859 6.767 -3.952 1.00 0.00 H +HETATM 144 X018 SDP B 1 -0.074 8.190 -3.379 1.00 0.00 H +HETATM 145 X019 SDP B 1 0.086 6.509 -1.957 1.00 0.00 C +HETATM 146 X020 SDP B 1 -0.548 7.095 -1.364 1.00 0.00 H +HETATM 147 X021 SDP B 1 1.124 6.513 -1.647 1.00 0.00 H +HETATM 148 X022 SDP B 1 -0.445 5.117 -1.874 1.00 0.00 C +HETATM 149 X023 SDP B 1 0.178 4.398 -2.364 1.00 0.00 H +HETATM 150 X024 SDP B 1 -1.460 5.017 -2.241 1.00 0.00 H +HETATM 151 X025 SDP B 1 -0.460 4.675 -0.443 1.00 0.00 C +HETATM 152 X026 SDP B 1 -1.284 5.128 0.027 1.00 0.00 H +HETATM 153 X027 SDP B 1 0.442 4.966 0.086 1.00 0.00 H +HETATM 154 X028 SDP B 1 -0.649 3.158 -0.260 1.00 0.00 C +HETATM 155 X029 SDP B 1 -0.606 2.905 0.787 1.00 0.00 H +HETATM 156 X030 SDP B 1 0.106 2.548 -0.642 1.00 0.00 H +HETATM 157 X031 SDP B 1 -1.936 2.651 -0.737 1.00 0.00 C +HETATM 158 X032 SDP B 1 -2.008 1.631 -0.368 1.00 0.00 H +HETATM 159 X033 SDP B 1 -1.868 2.608 -1.823 1.00 0.00 H +HETATM 160 X034 SDP B 1 -3.202 3.383 -0.106 1.00 0.00 C +HETATM 161 X035 SDP B 1 -4.146 2.910 -0.455 1.00 0.00 H +HETATM 162 X036 SDP B 1 -3.048 4.394 -0.489 1.00 0.00 H +HETATM 163 X037 SDP B 1 -3.240 3.462 1.473 1.00 0.00 C +HETATM 164 X038 SDP B 1 -3.754 4.344 1.799 1.00 0.00 H +HETATM 165 X039 SDP B 1 -2.262 3.602 1.884 1.00 0.00 H +HETATM 166 X040 SDP B 1 -3.902 2.260 2.203 1.00 0.00 C +HETATM 167 X041 SDP B 1 -3.426 1.272 2.084 1.00 0.00 H +HETATM 168 X042 SDP B 1 -4.904 1.979 1.780 1.00 0.00 H +HETATM 169 X043 SDP B 1 -4.024 2.453 3.681 1.00 0.00 C +HETATM 170 X044 SDP B 1 -4.446 3.420 3.999 1.00 0.00 H +HETATM 171 X045 SDP B 1 -3.009 2.460 4.043 1.00 0.00 H +HETATM 172 X046 SDP B 1 -4.919 1.399 4.422 1.00 0.00 C +HETATM 173 X047 SDP B 1 -4.926 1.768 5.445 1.00 0.00 H +HETATM 174 X048 SDP B 1 -4.353 0.510 4.446 1.00 0.00 H +HETATM 175 X049 SDP B 1 -6.364 1.251 3.918 1.00 0.00 C +HETATM 176 X050 SDP B 1 -6.846 2.240 3.931 1.00 0.00 H +HETATM 177 X051 SDP B 1 -6.410 0.955 2.840 1.00 0.00 H +HETATM 178 X052 SDP B 1 -7.113 0.343 4.875 1.00 0.00 C +HETATM 179 X053 SDP B 1 -7.777 0.803 5.749 1.00 0.00 O +HETATM 180 X054 SDP B 1 -6.885 -0.989 4.802 1.00 0.00 O +HETATM 181 X055 SDP B 1 -5.977 -1.659 3.827 1.00 0.00 C +HETATM 182 X056 SDP B 1 -5.828 -2.677 4.227 1.00 0.00 H +HETATM 183 X057 SDP B 1 -4.941 -1.321 3.712 1.00 0.00 H +HETATM 184 X058 SDP B 1 -6.697 -1.865 2.412 1.00 0.00 C +HETATM 185 X059 SDP B 1 -7.740 -1.677 2.374 1.00 0.00 H +HETATM 186 X060 SDP B 1 -6.412 -3.364 2.005 1.00 0.00 C +HETATM 187 X061 SDP B 1 -5.346 -3.533 2.077 1.00 0.00 H +HETATM 188 X062 SDP B 1 -6.764 -3.573 1.058 1.00 0.00 H +HETATM 189 X063 SDP B 1 -7.139 -4.284 2.783 1.00 0.00 O +HETATM 190 X064 SDP B 1 -6.533 -5.295 3.873 1.00 0.00 P +HETATM 191 X065 SDP B 1 -6.713 -4.608 5.296 1.00 0.00 O +HETATM 192 X066 SDP B 1 -6.226 -5.220 6.435 1.00 0.00 C +HETATM 193 X067 SDP B 1 -6.601 -6.240 6.439 1.00 0.00 H +HETATM 194 X068 SDP B 1 -6.597 -4.730 7.320 1.00 0.00 H +HETATM 195 X069 SDP B 1 -4.637 -5.271 6.604 1.00 0.00 C +HETATM 196 X070 SDP B 1 -4.263 -5.839 5.749 1.00 0.00 H +HETATM 197 X071 SDP B 1 -4.421 -5.835 7.485 1.00 0.00 H +HETATM 198 X072 SDP B 1 -3.906 -3.958 6.640 1.00 0.00 N +HETATM 199 X073 SDP B 1 -3.355 -3.563 5.335 1.00 0.00 C +HETATM 200 X074 SDP B 1 -4.192 -3.730 4.621 1.00 0.00 H +HETATM 201 X075 SDP B 1 -2.564 -4.265 5.082 1.00 0.00 H +HETATM 202 X076 SDP B 1 -3.031 -2.534 5.356 1.00 0.00 H +HETATM 203 X077 SDP B 1 -4.724 -2.906 7.241 1.00 0.00 C +HETATM 204 X078 SDP B 1 -4.133 -2.113 7.614 1.00 0.00 H +HETATM 205 X079 SDP B 1 -5.377 -3.340 8.010 1.00 0.00 H +HETATM 206 X080 SDP B 1 -5.303 -2.550 6.413 1.00 0.00 H +HETATM 207 X081 SDP B 1 -2.662 -4.125 7.510 1.00 0.00 C +HETATM 208 X082 SDP B 1 -2.279 -3.134 7.758 1.00 0.00 H +HETATM 209 X083 SDP B 1 -1.936 -4.625 6.920 1.00 0.00 H +HETATM 210 X084 SDP B 1 -2.884 -4.656 8.424 1.00 0.00 H +HETATM 211 X085 SDP B 1 -5.076 -5.257 3.720 1.00 0.00 O +HETATM 212 X086 SDP B 1 -7.321 -6.566 3.896 1.00 0.00 O +HETATM 213 X087 SDP B 1 -6.041 -0.900 1.594 1.00 0.00 O +HETATM 214 X088 SDP B 1 -6.410 -0.807 0.309 1.00 0.00 C +HETATM 215 X089 SDP B 1 -7.332 -1.475 -0.147 1.00 0.00 O +HETATM 216 X090 SDP B 1 -6.447 -6.346 -5.360 1.00 0.00 C +HETATM 217 X091 SDP B 1 -7.467 -6.694 -5.454 1.00 0.00 H +HETATM 218 X092 SDP B 1 -5.692 -6.749 -4.131 1.00 0.00 C +HETATM 219 X093 SDP B 1 -5.580 -5.867 -3.526 1.00 0.00 H +HETATM 220 X094 SDP B 1 -4.640 -7.050 -4.379 1.00 0.00 H +HETATM 221 X095 SDP B 1 -6.331 -7.737 -3.284 1.00 0.00 C +HETATM 222 X096 SDP B 1 -6.064 -8.750 -3.531 1.00 0.00 H +HETATM 223 X097 SDP B 1 -7.019 -7.490 -2.140 1.00 0.00 C +HETATM 224 X098 SDP B 1 -7.260 -8.237 -1.409 1.00 0.00 H +HETATM 225 X099 SDP B 1 -7.438 -6.092 -1.661 1.00 0.00 C +HETATM 226 X100 SDP B 1 -8.326 -6.116 -1.081 1.00 0.00 H +HETATM 227 X101 SDP B 1 -7.707 -5.511 -2.519 1.00 0.00 H +HETATM 228 X102 SDP B 1 -6.295 -5.510 -0.903 1.00 0.00 C +HETATM 229 X103 SDP B 1 -6.018 -6.155 -0.086 1.00 0.00 H +HETATM 230 X104 SDP B 1 -5.641 -4.330 -1.224 1.00 0.00 C +HETATM 231 X105 SDP B 1 -4.869 -3.849 -0.614 1.00 0.00 H +HETATM 232 X106 SDP B 1 -6.073 -3.334 -2.245 1.00 0.00 C +HETATM 233 X107 SDP B 1 -5.867 -2.365 -1.804 1.00 0.00 H +HETATM 234 X108 SDP B 1 -7.162 -3.368 -2.423 1.00 0.00 H +HETATM 235 X109 SDP B 1 -5.353 -3.469 -3.551 1.00 0.00 C +HETATM 236 X110 SDP B 1 -5.923 -3.766 -4.429 1.00 0.00 H +HETATM 237 X111 SDP B 1 -4.061 -3.239 -3.598 1.00 0.00 C +HETATM 238 X112 SDP B 1 -3.555 -3.350 -4.500 1.00 0.00 H +HETATM 239 X113 SDP B 1 -3.180 -2.688 -2.591 1.00 0.00 C +HETATM 240 X114 SDP B 1 -2.217 -3.166 -2.818 1.00 0.00 H +HETATM 241 X115 SDP B 1 -3.525 -3.011 -1.611 1.00 0.00 H +HETATM 242 X116 SDP B 1 -3.033 -1.190 -2.644 1.00 0.00 C +HETATM 243 X117 SDP B 1 -2.499 -0.848 -3.565 1.00 0.00 H +HETATM 244 X118 SDP B 1 -3.319 -0.253 -1.763 1.00 0.00 C +HETATM 245 X119 SDP B 1 -2.995 0.768 -2.023 1.00 0.00 H +HETATM 246 X120 SDP B 1 -4.039 -0.445 -0.495 1.00 0.00 C +HETATM 247 X121 SDP B 1 -4.033 -1.519 -0.268 1.00 0.00 H +HETATM 248 X122 SDP B 1 -3.476 0.067 0.319 1.00 0.00 H +HETATM 249 X123 SDP B 1 -5.497 0.155 -0.511 1.00 0.00 C +HETATM 250 X124 SDP B 1 -5.575 1.180 -0.180 1.00 0.00 H +HETATM 251 X125 SDP B 1 -5.982 0.225 -1.520 1.00 0.00 H +HETATM 252 X126 SDP B 1 -5.984 -5.597 -6.375 1.00 0.00 C +HETATM 253 X127 SDP B 1 -6.619 -5.363 -7.239 1.00 0.00 H +HETATM 254 X128 SDP B 1 -4.598 -4.959 -6.461 1.00 0.00 C +HETATM 255 X129 SDP B 1 -4.666 -3.904 -6.797 1.00 0.00 H +HETATM 256 X130 SDP B 1 -4.056 -5.157 -5.547 1.00 0.00 H +HETATM 257 X131 SDP B 1 -3.866 -5.793 -7.463 1.00 0.00 C +HETATM 258 X132 SDP B 1 -4.357 -6.653 -7.865 1.00 0.00 H +HETATM 259 X133 SDP B 1 -2.648 -5.459 -7.837 1.00 0.00 C +HETATM 260 X134 SDP B 1 -2.089 -6.029 -8.585 1.00 0.00 H +HETATM 261 X135 SDP B 1 -1.817 -4.293 -7.325 1.00 0.00 C +HETATM 262 X136 SDP B 1 -1.319 -3.747 -8.074 1.00 0.00 H +HETATM 263 X137 SDP B 1 -2.456 -3.580 -6.772 1.00 0.00 H +HETATM 264 X138 SDP B 1 -0.912 -4.863 -6.258 1.00 0.00 C +HETATM 265 X139 SDP B 1 -0.456 -4.044 -5.698 1.00 0.00 H +HETATM 266 X140 SDP B 1 -0.119 -5.554 -6.598 1.00 0.00 H +HETATM 267 X141 SDP B 1 -1.590 -5.434 -5.585 1.00 0.00 H +TER 268 SDP B 1 +HETATM 269 X000 SDP C 1 -0.038 3.498 -4.880 1.00 0.00 C +HETATM 270 X001 SDP C 1 0.920 3.834 -4.552 1.00 0.00 H +HETATM 271 X002 SDP C 1 -0.281 2.687 -4.172 1.00 0.00 H +HETATM 272 X003 SDP C 1 -0.700 4.357 -4.728 1.00 0.00 H +HETATM 273 X004 SDP C 1 0.099 3.005 -6.285 1.00 0.00 C +HETATM 274 X005 SDP C 1 0.788 2.157 -6.258 1.00 0.00 H +HETATM 275 X006 SDP C 1 0.430 3.824 -6.867 1.00 0.00 H +HETATM 276 X007 SDP C 1 -1.214 2.525 -6.895 1.00 0.00 C +HETATM 277 X008 SDP C 1 -1.862 3.432 -7.103 1.00 0.00 H +HETATM 278 X009 SDP C 1 -1.732 1.876 -6.092 1.00 0.00 H +HETATM 279 X010 SDP C 1 -1.140 1.636 -8.200 1.00 0.00 C +HETATM 280 X011 SDP C 1 -0.242 1.057 -8.275 1.00 0.00 H +HETATM 281 X012 SDP C 1 -1.112 2.428 -9.004 1.00 0.00 H +HETATM 282 X013 SDP C 1 -2.239 0.586 -8.354 1.00 0.00 C +HETATM 283 X014 SDP C 1 -2.391 0.405 -9.448 1.00 0.00 H +HETATM 284 X015 SDP C 1 -3.114 1.062 -7.892 1.00 0.00 H +HETATM 285 X016 SDP C 1 -1.979 -0.785 -7.672 1.00 0.00 C +HETATM 286 X017 SDP C 1 -1.076 -1.120 -8.192 1.00 0.00 H +HETATM 287 X018 SDP C 1 -2.681 -1.550 -7.907 1.00 0.00 H +HETATM 288 X019 SDP C 1 -1.637 -0.802 -6.177 1.00 0.00 C +HETATM 289 X020 SDP C 1 -1.986 -1.804 -5.772 1.00 0.00 H +HETATM 290 X021 SDP C 1 -2.291 -0.150 -5.587 1.00 0.00 H +HETATM 291 X022 SDP C 1 -0.162 -0.689 -5.899 1.00 0.00 C +HETATM 292 X023 SDP C 1 0.262 0.025 -6.578 1.00 0.00 H +HETATM 293 X024 SDP C 1 0.262 -1.660 -6.173 1.00 0.00 H +HETATM 294 X025 SDP C 1 0.244 -0.299 -4.451 1.00 0.00 C +HETATM 295 X026 SDP C 1 -0.466 0.447 -4.088 1.00 0.00 H +HETATM 296 X027 SDP C 1 1.271 0.101 -4.333 1.00 0.00 H +HETATM 297 X028 SDP C 1 0.218 -1.500 -3.570 1.00 0.00 C +HETATM 298 X029 SDP C 1 0.979 -2.279 -3.795 1.00 0.00 H +HETATM 299 X030 SDP C 1 -0.767 -1.985 -3.737 1.00 0.00 H +HETATM 300 X031 SDP C 1 0.384 -1.175 -2.128 1.00 0.00 C +HETATM 301 X032 SDP C 1 -0.275 -0.380 -1.790 1.00 0.00 H +HETATM 302 X033 SDP C 1 1.421 -0.861 -2.035 1.00 0.00 H +HETATM 303 X034 SDP C 1 0.254 -2.299 -1.156 1.00 0.00 C +HETATM 304 X035 SDP C 1 -0.769 -2.491 -0.981 1.00 0.00 H +HETATM 305 X036 SDP C 1 0.575 -3.194 -1.695 1.00 0.00 H +HETATM 306 X037 SDP C 1 1.059 -2.110 0.055 1.00 0.00 C +HETATM 307 X038 SDP C 1 0.808 -1.135 0.499 1.00 0.00 H +HETATM 308 X039 SDP C 1 2.041 -1.884 -0.330 1.00 0.00 H +HETATM 309 X040 SDP C 1 1.059 -3.217 1.128 1.00 0.00 C +HETATM 310 X041 SDP C 1 0.064 -3.293 1.459 1.00 0.00 H +HETATM 311 X042 SDP C 1 1.352 -4.204 0.838 1.00 0.00 H +HETATM 312 X043 SDP C 1 1.888 -2.804 2.344 1.00 0.00 C +HETATM 313 X044 SDP C 1 2.873 -2.761 1.988 1.00 0.00 H +HETATM 314 X045 SDP C 1 1.610 -1.825 2.648 1.00 0.00 H +HETATM 315 X046 SDP C 1 1.748 -3.719 3.525 1.00 0.00 C +HETATM 316 X047 SDP C 1 2.465 -3.521 4.275 1.00 0.00 H +HETATM 317 X048 SDP C 1 2.079 -4.699 3.215 1.00 0.00 H +HETATM 318 X049 SDP C 1 0.325 -3.736 4.201 1.00 0.00 C +HETATM 319 X050 SDP C 1 -0.529 -3.852 3.534 1.00 0.00 H +HETATM 320 X051 SDP C 1 0.301 -4.587 4.849 1.00 0.00 H +HETATM 321 X052 SDP C 1 -0.026 -2.545 5.061 1.00 0.00 C +HETATM 322 X053 SDP C 1 -0.877 -2.669 5.909 1.00 0.00 O +HETATM 323 X054 SDP C 1 0.632 -1.389 4.800 1.00 0.00 O +HETATM 324 X055 SDP C 1 0.503 -0.165 5.639 1.00 0.00 C +HETATM 325 X056 SDP C 1 0.555 -0.345 6.671 1.00 0.00 H +HETATM 326 X057 SDP C 1 1.362 0.440 5.283 1.00 0.00 H +HETATM 327 X058 SDP C 1 -0.858 0.659 5.436 1.00 0.00 C +HETATM 328 X059 SDP C 1 -0.483 1.662 5.272 1.00 0.00 H +HETATM 329 X060 SDP C 1 -1.800 0.665 6.700 1.00 0.00 C +HETATM 330 X061 SDP C 1 -1.508 1.407 7.439 1.00 0.00 H +HETATM 331 X062 SDP C 1 -2.852 0.923 6.336 1.00 0.00 H +HETATM 332 X063 SDP C 1 -1.872 -0.582 7.432 1.00 0.00 O +HETATM 333 X064 SDP C 1 -1.671 -0.595 9.039 1.00 0.00 P +HETATM 334 X065 SDP C 1 -0.149 -1.035 9.175 1.00 0.00 O +HETATM 335 X066 SDP C 1 0.479 -0.770 10.420 1.00 0.00 C +HETATM 336 X067 SDP C 1 -0.230 -0.491 11.135 1.00 0.00 H +HETATM 337 X068 SDP C 1 0.994 -1.649 10.822 1.00 0.00 H +HETATM 338 X069 SDP C 1 1.479 0.373 10.204 1.00 0.00 C +HETATM 339 X070 SDP C 1 2.139 0.129 9.355 1.00 0.00 H +HETATM 340 X071 SDP C 1 2.056 0.509 11.156 1.00 0.00 H +HETATM 341 X072 SDP C 1 0.698 1.609 9.766 1.00 0.00 N +HETATM 342 X073 SDP C 1 0.642 1.647 8.732 1.00 0.00 H +HETATM 343 X074 SDP C 1 1.158 2.490 9.964 1.00 0.00 H +HETATM 344 X075 SDP C 1 -0.305 1.590 10.090 1.00 0.00 H +HETATM 345 X076 SDP C 1 -1.813 0.784 9.580 1.00 0.00 O +HETATM 346 X077 SDP C 1 -2.520 -1.631 9.656 1.00 0.00 O +HETATM 347 X078 SDP C 1 -1.535 0.127 4.336 1.00 0.00 O +HETATM 348 X079 SDP C 1 -1.192 0.524 3.112 1.00 0.00 C +HETATM 349 X080 SDP C 1 -0.542 1.564 2.954 1.00 0.00 O +HETATM 350 X081 SDP C 1 -5.367 -8.683 0.829 1.00 0.00 C +HETATM 351 X082 SDP C 1 -6.392 -8.845 0.748 1.00 0.00 H +HETATM 352 X083 SDP C 1 -4.977 -8.343 2.235 1.00 0.00 C +HETATM 353 X084 SDP C 1 -5.870 -8.413 2.867 1.00 0.00 H +HETATM 354 X085 SDP C 1 -4.803 -7.314 2.234 1.00 0.00 H +HETATM 355 X086 SDP C 1 -3.968 -9.211 2.912 1.00 0.00 C +HETATM 356 X087 SDP C 1 -4.051 -10.292 2.793 1.00 0.00 H +HETATM 357 X088 SDP C 1 -2.958 -8.858 3.653 1.00 0.00 C +HETATM 358 X089 SDP C 1 -2.301 -9.607 4.022 1.00 0.00 H +HETATM 359 X090 SDP C 1 -2.674 -7.438 4.025 1.00 0.00 C +HETATM 360 X091 SDP C 1 -3.181 -7.398 4.984 1.00 0.00 H +HETATM 361 X092 SDP C 1 -3.257 -6.756 3.463 1.00 0.00 H +HETATM 362 X093 SDP C 1 -1.219 -7.055 4.117 1.00 0.00 C +HETATM 363 X094 SDP C 1 -1.014 -6.815 5.125 1.00 0.00 H +HETATM 364 X095 SDP C 1 -0.304 -7.040 3.131 1.00 0.00 C +HETATM 365 X096 SDP C 1 0.700 -6.679 3.253 1.00 0.00 H +HETATM 366 X097 SDP C 1 -0.680 -7.296 1.737 1.00 0.00 C +HETATM 367 X098 SDP C 1 -1.686 -7.704 1.654 1.00 0.00 H +HETATM 368 X099 SDP C 1 -0.068 -8.207 1.472 1.00 0.00 H +HETATM 369 X100 SDP C 1 -0.360 -6.118 0.910 1.00 0.00 C +HETATM 370 X101 SDP C 1 0.673 -6.108 0.569 1.00 0.00 H +HETATM 371 X102 SDP C 1 -1.263 -5.178 0.484 1.00 0.00 C +HETATM 372 X103 SDP C 1 -0.853 -4.405 -0.214 1.00 0.00 H +HETATM 373 X104 SDP C 1 -2.702 -5.032 0.945 1.00 0.00 C +HETATM 374 X105 SDP C 1 -3.039 -5.890 1.507 1.00 0.00 H +HETATM 375 X106 SDP C 1 -3.333 -4.974 0.071 1.00 0.00 H +HETATM 376 X107 SDP C 1 -2.818 -3.835 1.800 1.00 0.00 C +HETATM 377 X108 SDP C 1 -3.295 -4.017 2.764 1.00 0.00 H +HETATM 378 X109 SDP C 1 -2.461 -2.573 1.532 1.00 0.00 C +HETATM 379 X110 SDP C 1 -2.065 -2.401 0.552 1.00 0.00 H +HETATM 380 X111 SDP C 1 -2.551 -1.430 2.400 1.00 0.00 C +HETATM 381 X112 SDP C 1 -2.628 -1.860 3.392 1.00 0.00 H +HETATM 382 X113 SDP C 1 -3.435 -0.820 2.363 1.00 0.00 H +HETATM 383 X114 SDP C 1 -1.409 -0.541 2.126 1.00 0.00 C +HETATM 384 X115 SDP C 1 -0.515 -1.134 2.023 1.00 0.00 H +HETATM 385 X116 SDP C 1 -1.451 -0.093 1.176 1.00 0.00 H +HETATM 386 X117 SDP C 1 -4.582 -8.775 -0.291 1.00 0.00 C +HETATM 387 X118 SDP C 1 -4.996 -9.057 -1.227 1.00 0.00 H +HETATM 388 X119 SDP C 1 -3.100 -8.416 -0.348 1.00 0.00 C +HETATM 389 X120 SDP C 1 -2.908 -7.407 -0.039 1.00 0.00 H +HETATM 390 X121 SDP C 1 -2.594 -9.058 0.414 1.00 0.00 H +HETATM 391 X122 SDP C 1 -2.482 -8.766 -1.689 1.00 0.00 C +HETATM 392 X123 SDP C 1 -2.324 -9.833 -1.867 1.00 0.00 H +HETATM 393 X124 SDP C 1 -2.130 -7.905 -2.650 1.00 0.00 C +HETATM 394 X125 SDP C 1 -1.627 -8.256 -3.550 1.00 0.00 H +HETATM 395 X126 SDP C 1 -2.363 -6.416 -2.717 1.00 0.00 C +HETATM 396 X127 SDP C 1 -2.967 -6.137 -3.590 1.00 0.00 H +HETATM 397 X128 SDP C 1 -3.011 -6.109 -1.836 1.00 0.00 H +HETATM 398 X129 SDP C 1 -1.011 -5.709 -2.682 1.00 0.00 C +HETATM 399 X130 SDP C 1 -0.380 -6.009 -1.810 1.00 0.00 H +HETATM 400 X131 SDP C 1 -1.071 -4.623 -2.647 1.00 0.00 H +HETATM 401 X132 SDP C 1 -0.471 -5.927 -3.583 1.00 0.00 H +TER 402 SDP C 1 +HETATM 403 X000 SDP D 1 2.345 -1.287 -8.663 1.00 0.00 C +HETATM 404 X001 SDP D 1 2.292 -1.371 -9.719 1.00 0.00 H +HETATM 405 X002 SDP D 1 1.381 -1.148 -8.205 1.00 0.00 H +HETATM 406 X003 SDP D 1 2.770 -2.190 -8.219 1.00 0.00 H +HETATM 407 X004 SDP D 1 3.247 -0.064 -8.318 1.00 0.00 C +HETATM 408 X005 SDP D 1 3.013 0.896 -8.794 1.00 0.00 H +HETATM 409 X006 SDP D 1 4.233 -0.321 -8.679 1.00 0.00 H +HETATM 410 X007 SDP D 1 3.322 0.219 -6.795 1.00 0.00 C +HETATM 411 X008 SDP D 1 3.651 -0.613 -6.279 1.00 0.00 H +HETATM 412 X009 SDP D 1 2.361 0.339 -6.268 1.00 0.00 H +HETATM 413 X010 SDP D 1 4.251 1.410 -6.518 1.00 0.00 C +HETATM 414 X011 SDP D 1 3.927 2.311 -7.056 1.00 0.00 H +HETATM 415 X012 SDP D 1 5.208 1.134 -6.997 1.00 0.00 H +HETATM 416 X013 SDP D 1 4.537 1.713 -5.010 1.00 0.00 C +HETATM 417 X014 SDP D 1 5.423 2.342 -4.857 1.00 0.00 H +HETATM 418 X015 SDP D 1 4.678 0.802 -4.508 1.00 0.00 H +HETATM 419 X016 SDP D 1 3.490 2.568 -4.325 1.00 0.00 C +HETATM 420 X017 SDP D 1 2.492 2.080 -4.234 1.00 0.00 H +HETATM 421 X018 SDP D 1 3.421 3.522 -4.848 1.00 0.00 H +HETATM 422 X019 SDP D 1 3.915 2.968 -2.901 1.00 0.00 C +HETATM 423 X020 SDP D 1 4.804 3.539 -2.936 1.00 0.00 H +HETATM 424 X021 SDP D 1 4.198 2.089 -2.346 1.00 0.00 H +HETATM 425 X022 SDP D 1 2.923 3.841 -2.158 1.00 0.00 C +HETATM 426 X023 SDP D 1 2.065 3.217 -2.294 1.00 0.00 H +HETATM 427 X024 SDP D 1 2.594 4.803 -2.646 1.00 0.00 H +HETATM 428 X025 SDP D 1 3.289 4.069 -0.674 1.00 0.00 C +HETATM 429 X026 SDP D 1 4.043 3.304 -0.327 1.00 0.00 H +HETATM 430 X027 SDP D 1 2.378 3.895 -0.035 1.00 0.00 H +HETATM 431 X028 SDP D 1 3.841 5.433 -0.374 1.00 0.00 C +HETATM 432 X029 SDP D 1 3.452 6.065 -1.127 1.00 0.00 H +HETATM 433 X030 SDP D 1 4.921 5.329 -0.551 1.00 0.00 H +HETATM 434 X031 SDP D 1 3.353 6.018 0.923 1.00 0.00 C +HETATM 435 X032 SDP D 1 3.632 5.295 1.673 1.00 0.00 H +HETATM 436 X033 SDP D 1 2.293 6.144 0.954 1.00 0.00 H +HETATM 437 X034 SDP D 1 4.071 7.231 1.386 1.00 0.00 C +HETATM 438 X035 SDP D 1 3.584 8.039 0.838 1.00 0.00 H +HETATM 439 X036 SDP D 1 5.096 7.300 1.077 1.00 0.00 H +HETATM 440 X037 SDP D 1 4.006 7.503 2.937 1.00 0.00 C +HETATM 441 X038 SDP D 1 3.026 7.424 3.425 1.00 0.00 H +HETATM 442 X039 SDP D 1 4.209 8.570 3.045 1.00 0.00 H +HETATM 443 X040 SDP D 1 5.048 6.706 3.731 1.00 0.00 C +HETATM 444 X041 SDP D 1 5.133 5.729 3.348 1.00 0.00 H +HETATM 445 X042 SDP D 1 5.994 7.160 3.447 1.00 0.00 H +HETATM 446 X043 SDP D 1 4.929 6.706 5.278 1.00 0.00 C +HETATM 447 X044 SDP D 1 4.270 5.940 5.522 1.00 0.00 H +HETATM 448 X045 SDP D 1 4.392 7.633 5.538 1.00 0.00 H +HETATM 449 X046 SDP D 1 6.263 6.562 6.023 1.00 0.00 C +HETATM 450 X047 SDP D 1 6.118 6.655 7.110 1.00 0.00 H +HETATM 451 X048 SDP D 1 6.702 7.508 5.778 1.00 0.00 H +HETATM 452 X049 SDP D 1 7.223 5.480 5.588 1.00 0.00 C +HETATM 453 X050 SDP D 1 7.310 5.337 4.462 1.00 0.00 H +HETATM 454 X051 SDP D 1 8.195 5.975 5.811 1.00 0.00 H +HETATM 455 X052 SDP D 1 7.098 4.193 6.402 1.00 0.00 C +HETATM 456 X053 SDP D 1 7.827 3.954 7.313 1.00 0.00 O +HETATM 457 X054 SDP D 1 6.154 3.366 6.033 1.00 0.00 O +HETATM 458 X055 SDP D 1 6.101 2.086 6.693 1.00 0.00 C +HETATM 459 X056 SDP D 1 5.819 2.300 7.702 1.00 0.00 H +HETATM 460 X057 SDP D 1 7.060 1.631 6.668 1.00 0.00 H +HETATM 461 X058 SDP D 1 4.979 1.190 6.120 1.00 0.00 C +HETATM 462 X059 SDP D 1 5.236 0.154 6.087 1.00 0.00 H +HETATM 463 X060 SDP D 1 3.668 1.351 6.880 1.00 0.00 C +HETATM 464 X061 SDP D 1 3.571 1.031 7.907 1.00 0.00 H +HETATM 465 X062 SDP D 1 3.076 0.785 6.275 1.00 0.00 H +HETATM 466 X063 SDP D 1 3.356 2.732 6.845 1.00 0.00 O +HETATM 467 X064 SDP D 1 1.980 3.347 7.453 1.00 0.00 P +HETATM 468 X065 SDP D 1 1.751 4.684 6.596 1.00 0.00 O +HETATM 469 X066 SDP D 1 1.107 4.726 5.333 1.00 0.00 C +HETATM 470 X067 SDP D 1 0.987 5.755 5.011 1.00 0.00 H +HETATM 471 X068 SDP D 1 0.116 4.297 5.427 1.00 0.00 H +HETATM 472 X069 SDP D 1 1.840 3.917 4.247 1.00 0.00 C +HETATM 473 X070 SDP D 1 1.658 2.815 4.421 1.00 0.00 H +HETATM 474 X071 SDP D 1 3.242 4.169 4.243 1.00 0.00 O +HETATM 475 X072 SDP D 1 3.663 3.941 5.111 1.00 0.00 H +HETATM 476 X073 SDP D 1 1.320 4.332 2.856 1.00 0.00 C +HETATM 477 X074 SDP D 1 1.698 3.728 2.027 1.00 0.00 H +HETATM 478 X075 SDP D 1 1.481 5.447 2.806 1.00 0.00 H +HETATM 479 X076 SDP D 1 2.228 3.680 8.891 1.00 0.00 O +HETATM 480 X077 SDP D 1 0.903 2.453 7.094 1.00 0.00 O +HETATM 481 X078 SDP D 1 4.659 1.664 4.771 1.00 0.00 O +HETATM 482 X079 SDP D 1 3.945 0.857 3.960 1.00 0.00 C +HETATM 483 X080 SDP D 1 3.702 -0.321 4.277 1.00 0.00 O +HETATM 484 X081 SDP D 1 -0.074 4.108 2.822 1.00 0.00 O +HETATM 485 X082 SDP D 1 -0.266 3.146 2.824 1.00 0.00 H +HETATM 486 X083 SDP D 1 1.805 -8.254 -1.448 1.00 0.00 C +HETATM 487 X084 SDP D 1 0.814 -8.594 -1.028 1.00 0.00 H +HETATM 488 X085 SDP D 1 3.014 -8.373 -0.534 1.00 0.00 C +HETATM 489 X086 SDP D 1 3.933 -8.003 -0.942 1.00 0.00 H +HETATM 490 X087 SDP D 1 3.278 -9.416 -0.319 1.00 0.00 H +HETATM 491 X088 SDP D 1 2.700 -7.769 0.799 1.00 0.00 C +HETATM 492 X089 SDP D 1 2.101 -8.389 1.529 1.00 0.00 H +HETATM 493 X090 SDP D 1 3.007 -6.530 1.279 1.00 0.00 C +HETATM 494 X091 SDP D 1 2.746 -6.190 2.285 1.00 0.00 H +HETATM 495 X092 SDP D 1 3.665 -5.432 0.536 1.00 0.00 C +HETATM 496 X093 SDP D 1 4.685 -5.681 0.343 1.00 0.00 H +HETATM 497 X094 SDP D 1 3.593 -4.559 1.167 1.00 0.00 H +HETATM 498 X095 SDP D 1 2.974 -5.066 -0.717 1.00 0.00 C +HETATM 499 X096 SDP D 1 2.132 -5.729 -0.929 1.00 0.00 H +HETATM 500 X097 SDP D 1 3.250 -4.053 -1.518 1.00 0.00 C +HETATM 501 X098 SDP D 1 2.584 -3.851 -2.330 1.00 0.00 H +HETATM 502 X099 SDP D 1 4.218 -2.936 -1.275 1.00 0.00 C +HETATM 503 X100 SDP D 1 5.216 -3.266 -1.445 1.00 0.00 H +HETATM 504 X101 SDP D 1 4.057 -2.635 -0.258 1.00 0.00 H +HETATM 505 X102 SDP D 1 3.994 -1.844 -2.204 1.00 0.00 C +HETATM 506 X103 SDP D 1 3.916 -2.156 -3.212 1.00 0.00 H +HETATM 507 X104 SDP D 1 3.751 -0.520 -1.925 1.00 0.00 C +HETATM 508 X105 SDP D 1 3.593 0.082 -2.804 1.00 0.00 H +HETATM 509 X106 SDP D 1 3.704 0.264 -0.652 1.00 0.00 C +HETATM 510 X107 SDP D 1 4.524 0.968 -0.599 1.00 0.00 H +HETATM 511 X108 SDP D 1 3.910 -0.367 0.195 1.00 0.00 H +HETATM 512 X109 SDP D 1 2.424 1.048 -0.447 1.00 0.00 C +HETATM 513 X110 SDP D 1 1.900 1.383 -1.333 1.00 0.00 H +HETATM 514 X111 SDP D 1 1.962 1.324 0.750 1.00 0.00 C +HETATM 515 X112 SDP D 1 1.110 1.937 1.017 1.00 0.00 H +HETATM 516 X113 SDP D 1 2.472 0.723 2.018 1.00 0.00 C +HETATM 517 X114 SDP D 1 2.713 -0.294 1.797 1.00 0.00 H +HETATM 518 X115 SDP D 1 1.668 0.623 2.758 1.00 0.00 H +HETATM 519 X116 SDP D 1 3.635 1.397 2.593 1.00 0.00 C +HETATM 520 X117 SDP D 1 4.499 1.285 1.979 1.00 0.00 H +HETATM 521 X118 SDP D 1 3.571 2.465 2.746 1.00 0.00 H +HETATM 522 X119 SDP D 1 1.835 -7.845 -2.715 1.00 0.00 C +HETATM 523 X120 SDP D 1 0.953 -7.945 -3.359 1.00 0.00 H +HETATM 524 X121 SDP D 1 2.982 -7.551 -3.505 1.00 0.00 C +HETATM 525 X122 SDP D 1 3.534 -6.711 -3.076 1.00 0.00 H +HETATM 526 X123 SDP D 1 3.563 -8.458 -3.462 1.00 0.00 H +HETATM 527 X124 SDP D 1 2.568 -7.221 -4.915 1.00 0.00 C +HETATM 528 X125 SDP D 1 2.437 -8.133 -5.591 1.00 0.00 H +HETATM 529 X126 SDP D 1 2.376 -6.017 -5.411 1.00 0.00 C +HETATM 530 X127 SDP D 1 2.139 -6.019 -6.468 1.00 0.00 H +HETATM 531 X128 SDP D 1 2.495 -4.676 -4.752 1.00 0.00 C +HETATM 532 X129 SDP D 1 3.313 -4.678 -4.127 1.00 0.00 H +HETATM 533 X130 SDP D 1 1.567 -4.410 -4.267 1.00 0.00 H +HETATM 534 X131 SDP D 1 2.693 -3.724 -5.945 1.00 0.00 C +HETATM 535 X132 SDP D 1 2.856 -2.722 -5.550 1.00 0.00 H +HETATM 536 X133 SDP D 1 1.750 -3.730 -6.469 1.00 0.00 H +HETATM 537 X134 SDP D 1 3.483 -4.046 -6.647 1.00 0.00 H +TER 538 SDP D 1 +HETATM 539 X000 SDP E 1 4.939 6.920 -3.645 1.00 0.00 C +HETATM 540 X001 SDP E 1 4.723 7.617 -2.830 1.00 0.00 H +HETATM 541 X002 SDP E 1 4.097 6.221 -3.694 1.00 0.00 H +HETATM 542 X003 SDP E 1 5.063 7.507 -4.587 1.00 0.00 H +HETATM 543 X004 SDP E 1 6.139 6.000 -3.441 1.00 0.00 C +HETATM 544 X005 SDP E 1 5.900 5.299 -2.685 1.00 0.00 H +HETATM 545 X006 SDP E 1 6.985 6.569 -3.078 1.00 0.00 H +HETATM 546 X007 SDP E 1 6.468 5.247 -4.704 1.00 0.00 C +HETATM 547 X008 SDP E 1 6.652 6.021 -5.465 1.00 0.00 H +HETATM 548 X009 SDP E 1 5.579 4.695 -4.973 1.00 0.00 H +HETATM 549 X010 SDP E 1 7.602 4.318 -4.565 1.00 0.00 C +HETATM 550 X011 SDP E 1 7.477 3.625 -3.724 1.00 0.00 H +HETATM 551 X012 SDP E 1 8.486 4.967 -4.351 1.00 0.00 H +HETATM 552 X013 SDP E 1 7.853 3.507 -5.773 1.00 0.00 C +HETATM 553 X014 SDP E 1 8.116 4.148 -6.625 1.00 0.00 H +HETATM 554 X015 SDP E 1 6.888 3.105 -6.035 1.00 0.00 H +HETATM 555 X016 SDP E 1 8.870 2.331 -5.628 1.00 0.00 C +HETATM 556 X017 SDP E 1 9.838 2.667 -5.363 1.00 0.00 H +HETATM 557 X018 SDP E 1 8.961 1.882 -6.622 1.00 0.00 H +HETATM 558 X019 SDP E 1 8.393 1.119 -4.744 1.00 0.00 C +HETATM 559 X020 SDP E 1 9.002 0.272 -5.055 1.00 0.00 H +HETATM 560 X021 SDP E 1 7.359 0.680 -4.952 1.00 0.00 H +HETATM 561 X022 SDP E 1 8.575 1.314 -3.263 1.00 0.00 C +HETATM 562 X023 SDP E 1 9.327 2.140 -3.156 1.00 0.00 H +HETATM 563 X024 SDP E 1 9.042 0.383 -2.856 1.00 0.00 H +HETATM 564 X025 SDP E 1 7.234 1.420 -2.551 1.00 0.00 C +HETATM 565 X026 SDP E 1 6.797 0.428 -2.550 1.00 0.00 H +HETATM 566 X027 SDP E 1 6.477 2.008 -3.074 1.00 0.00 H +HETATM 567 X028 SDP E 1 7.410 1.979 -1.126 1.00 0.00 C +HETATM 568 X029 SDP E 1 8.267 1.580 -0.661 1.00 0.00 H +HETATM 569 X030 SDP E 1 6.624 1.624 -0.544 1.00 0.00 H +HETATM 570 X031 SDP E 1 7.481 3.480 -1.105 1.00 0.00 C +HETATM 571 X032 SDP E 1 6.519 3.897 -1.455 1.00 0.00 H +HETATM 572 X033 SDP E 1 8.252 3.759 -1.816 1.00 0.00 H +HETATM 573 X034 SDP E 1 7.735 4.075 0.241 1.00 0.00 C +HETATM 574 X035 SDP E 1 7.624 5.141 0.051 1.00 0.00 H +HETATM 575 X036 SDP E 1 8.745 3.857 0.570 1.00 0.00 H +HETATM 576 X037 SDP E 1 6.649 3.811 1.328 1.00 0.00 C +HETATM 577 X038 SDP E 1 5.864 3.171 0.813 1.00 0.00 H +HETATM 578 X039 SDP E 1 5.990 4.659 1.659 1.00 0.00 H +HETATM 579 X040 SDP E 1 7.178 3.038 2.550 1.00 0.00 C +HETATM 580 X041 SDP E 1 7.772 3.700 3.221 1.00 0.00 H +HETATM 581 X042 SDP E 1 6.273 2.770 3.111 1.00 0.00 H +HETATM 582 X043 SDP E 1 7.961 1.786 2.369 1.00 0.00 C +HETATM 583 X044 SDP E 1 8.937 1.923 1.852 1.00 0.00 H +HETATM 584 X045 SDP E 1 7.348 1.105 1.660 1.00 0.00 H +HETATM 585 X046 SDP E 1 8.259 1.024 3.655 1.00 0.00 C +HETATM 586 X047 SDP E 1 7.278 0.909 4.140 1.00 0.00 H +HETATM 587 X048 SDP E 1 8.975 1.617 4.282 1.00 0.00 H +HETATM 588 X049 SDP E 1 9.004 -0.344 3.473 1.00 0.00 C +HETATM 589 X050 SDP E 1 8.691 -0.868 2.565 1.00 0.00 H +HETATM 590 X051 SDP E 1 10.053 -0.110 3.309 1.00 0.00 H +HETATM 591 X052 SDP E 1 8.938 -1.178 4.717 1.00 0.00 C +HETATM 592 X053 SDP E 1 9.407 -2.278 4.651 1.00 0.00 O +HETATM 593 X054 SDP E 1 7.980 -0.736 5.617 1.00 0.00 O +HETATM 594 X055 SDP E 1 7.189 -1.648 6.408 1.00 0.00 C +HETATM 595 X056 SDP E 1 6.565 -0.990 7.048 1.00 0.00 H +HETATM 596 X057 SDP E 1 7.804 -2.267 7.038 1.00 0.00 H +HETATM 597 X058 SDP E 1 6.258 -2.543 5.564 1.00 0.00 C +HETATM 598 X059 SDP E 1 6.754 -3.519 5.331 1.00 0.00 H +HETATM 599 X060 SDP E 1 4.855 -2.802 6.287 1.00 0.00 C +HETATM 600 X061 SDP E 1 4.638 -3.814 6.059 1.00 0.00 H +HETATM 601 X062 SDP E 1 4.065 -2.198 5.785 1.00 0.00 H +HETATM 602 X063 SDP E 1 4.907 -2.564 7.717 1.00 0.00 O +HETATM 603 X064 SDP E 1 3.637 -2.161 8.540 1.00 0.00 P +HETATM 604 X065 SDP E 1 3.064 -3.540 9.133 1.00 0.00 O +HETATM 605 X066 SDP E 1 2.822 -4.709 8.408 1.00 0.00 C +HETATM 606 X067 SDP E 1 3.739 -4.984 7.888 1.00 0.00 H +HETATM 607 X068 SDP E 1 2.613 -5.570 9.060 1.00 0.00 H +HETATM 608 X069 SDP E 1 1.624 -4.461 7.468 1.00 0.00 C +HETATM 609 X070 SDP E 1 2.086 -4.030 6.604 1.00 0.00 H +HETATM 610 X071 SDP E 1 0.727 -3.401 7.924 1.00 0.00 N +HETATM 611 X072 SDP E 1 0.203 -3.764 8.650 1.00 0.00 H +HETATM 612 X073 SDP E 1 1.284 -2.516 8.181 1.00 0.00 H +HETATM 613 X074 SDP E 1 -0.026 -3.193 7.233 1.00 0.00 H +HETATM 614 X075 SDP E 1 0.970 -5.745 7.080 1.00 0.00 C +HETATM 615 X076 SDP E 1 2.577 -1.517 7.685 1.00 0.00 O +HETATM 616 X077 SDP E 1 4.191 -1.358 9.662 1.00 0.00 O +HETATM 617 X078 SDP E 1 6.038 -1.866 4.314 1.00 0.00 O +HETATM 618 X079 SDP E 1 5.435 -2.480 3.330 1.00 0.00 C +HETATM 619 X080 SDP E 1 4.975 -3.592 3.435 1.00 0.00 O +HETATM 620 X081 SDP E 1 -0.246 -5.794 7.263 1.00 0.00 O +HETATM 621 X082 SDP E 1 1.711 -6.659 6.677 1.00 0.00 O +HETATM 622 X083 SDP E 1 5.966 -5.489 -4.103 1.00 0.00 C +HETATM 623 X084 SDP E 1 5.120 -6.094 -4.441 1.00 0.00 H +HETATM 624 X085 SDP E 1 6.991 -6.363 -3.442 1.00 0.00 C +HETATM 625 X086 SDP E 1 7.933 -5.816 -3.200 1.00 0.00 H +HETATM 626 X087 SDP E 1 7.367 -7.091 -4.129 1.00 0.00 H +HETATM 627 X088 SDP E 1 6.411 -7.131 -2.338 1.00 0.00 C +HETATM 628 X089 SDP E 1 5.845 -8.049 -2.627 1.00 0.00 H +HETATM 629 X090 SDP E 1 6.488 -6.764 -1.073 1.00 0.00 C +HETATM 630 X091 SDP E 1 5.846 -7.342 -0.365 1.00 0.00 H +HETATM 631 X092 SDP E 1 7.372 -5.765 -0.479 1.00 0.00 C +HETATM 632 X093 SDP E 1 7.080 -4.810 -0.871 1.00 0.00 H +HETATM 633 X094 SDP E 1 8.327 -6.087 -0.909 1.00 0.00 H +HETATM 634 X095 SDP E 1 7.345 -5.754 1.001 1.00 0.00 C +HETATM 635 X096 SDP E 1 6.487 -6.353 1.437 1.00 0.00 H +HETATM 636 X097 SDP E 1 8.198 -5.154 1.891 1.00 0.00 C +HETATM 637 X098 SDP E 1 7.988 -5.204 2.946 1.00 0.00 H +HETATM 638 X099 SDP E 1 9.406 -4.372 1.536 1.00 0.00 C +HETATM 639 X100 SDP E 1 10.249 -4.817 2.000 1.00 0.00 H +HETATM 640 X101 SDP E 1 9.244 -3.408 2.055 1.00 0.00 H +HETATM 641 X102 SDP E 1 9.754 -4.218 0.143 1.00 0.00 C +HETATM 642 X103 SDP E 1 10.110 -5.103 -0.359 1.00 0.00 H +HETATM 643 X104 SDP E 1 9.671 -3.149 -0.647 1.00 0.00 C +HETATM 644 X105 SDP E 1 9.958 -3.248 -1.706 1.00 0.00 H +HETATM 645 X106 SDP E 1 9.355 -1.727 -0.254 1.00 0.00 C +HETATM 646 X107 SDP E 1 10.131 -1.102 -0.753 1.00 0.00 H +HETATM 647 X108 SDP E 1 9.462 -1.571 0.756 1.00 0.00 H +HETATM 648 X109 SDP E 1 8.003 -1.294 -0.693 1.00 0.00 C +HETATM 649 X110 SDP E 1 7.986 -0.724 -1.587 1.00 0.00 H +HETATM 650 X111 SDP E 1 6.885 -1.613 -0.103 1.00 0.00 C +HETATM 651 X112 SDP E 1 5.992 -1.229 -0.588 1.00 0.00 H +HETATM 652 X113 SDP E 1 6.565 -2.373 1.175 1.00 0.00 C +HETATM 653 X114 SDP E 1 7.408 -2.411 1.812 1.00 0.00 H +HETATM 654 X115 SDP E 1 6.382 -3.363 0.882 1.00 0.00 H +HETATM 655 X116 SDP E 1 5.452 -1.764 2.035 1.00 0.00 C +HETATM 656 X117 SDP E 1 5.595 -0.675 2.223 1.00 0.00 H +HETATM 657 X118 SDP E 1 4.459 -1.849 1.507 1.00 0.00 H +HETATM 658 X119 SDP E 1 5.895 -4.174 -4.205 1.00 0.00 C +HETATM 659 X120 SDP E 1 5.066 -3.754 -4.751 1.00 0.00 H +HETATM 660 X121 SDP E 1 6.880 -3.236 -3.595 1.00 0.00 C +HETATM 661 X122 SDP E 1 6.292 -2.385 -3.229 1.00 0.00 H +HETATM 662 X123 SDP E 1 7.340 -3.734 -2.766 1.00 0.00 H +HETATM 663 X124 SDP E 1 7.873 -2.716 -4.540 1.00 0.00 C +HETATM 664 X125 SDP E 1 8.815 -2.894 -4.184 1.00 0.00 H +HETATM 665 X126 SDP E 1 7.715 -2.128 -5.726 1.00 0.00 C +HETATM 666 X127 SDP E 1 8.624 -1.848 -6.268 1.00 0.00 H +HETATM 667 X128 SDP E 1 6.443 -1.691 -6.357 1.00 0.00 C +HETATM 668 X129 SDP E 1 5.700 -1.417 -5.635 1.00 0.00 H +HETATM 669 X130 SDP E 1 6.589 -0.820 -6.928 1.00 0.00 H +HETATM 670 X131 SDP E 1 5.926 -2.721 -7.350 1.00 0.00 C +HETATM 671 X132 SDP E 1 5.209 -2.299 -8.033 1.00 0.00 H +HETATM 672 X133 SDP E 1 5.441 -3.577 -6.888 1.00 0.00 H +HETATM 673 X134 SDP E 1 6.749 -3.103 -7.945 1.00 0.00 H +TER 674 SDP E 1 +ENDMDL +MODEL 2 +HETATM 1 X000 SDP A 1 0.223 8.202 2.743 1.00 0.00 C +HETATM 2 X001 SDP A 1 0.797 7.854 1.855 1.00 0.00 H +HETATM 3 X002 SDP A 1 0.096 7.300 3.364 1.00 0.00 H +HETATM 4 X003 SDP A 1 0.889 8.909 3.252 1.00 0.00 H +HETATM 5 X004 SDP A 1 -1.075 8.746 2.438 1.00 0.00 C +HETATM 6 X005 SDP A 1 -1.011 9.808 2.187 1.00 0.00 H +HETATM 7 X006 SDP A 1 -1.708 8.755 3.329 1.00 0.00 H +HETATM 8 X007 SDP A 1 -1.812 7.894 1.468 1.00 0.00 C +HETATM 9 X008 SDP A 1 -1.527 6.882 1.683 1.00 0.00 H +HETATM 10 X009 SDP A 1 -1.320 8.033 0.488 1.00 0.00 H +HETATM 11 X010 SDP A 1 -3.317 8.123 1.367 1.00 0.00 C +HETATM 12 X011 SDP A 1 -3.419 9.174 1.064 1.00 0.00 H +HETATM 13 X012 SDP A 1 -3.764 8.022 2.317 1.00 0.00 H +HETATM 14 X013 SDP A 1 -4.098 7.202 0.416 1.00 0.00 C +HETATM 15 X014 SDP A 1 -5.105 7.548 0.307 1.00 0.00 H +HETATM 16 X015 SDP A 1 -4.108 6.135 0.756 1.00 0.00 H +HETATM 17 X016 SDP A 1 -3.553 7.222 -1.098 1.00 0.00 C +HETATM 18 X017 SDP A 1 -2.592 6.757 -1.146 1.00 0.00 H +HETATM 19 X018 SDP A 1 -3.417 8.260 -1.422 1.00 0.00 H +HETATM 20 X019 SDP A 1 -4.397 6.377 -2.123 1.00 0.00 C +HETATM 21 X020 SDP A 1 -5.404 6.755 -2.248 1.00 0.00 H +HETATM 22 X021 SDP A 1 -4.525 5.345 -1.846 1.00 0.00 H +HETATM 23 X022 SDP A 1 -3.787 6.373 -3.494 1.00 0.00 C +HETATM 24 X023 SDP A 1 -2.730 6.236 -3.413 1.00 0.00 H +HETATM 25 X024 SDP A 1 -3.851 7.385 -3.879 1.00 0.00 H +HETATM 26 X025 SDP A 1 -4.419 5.505 -4.574 1.00 0.00 C +HETATM 27 X026 SDP A 1 -4.498 6.166 -5.375 1.00 0.00 H +HETATM 28 X027 SDP A 1 -5.377 5.147 -4.308 1.00 0.00 H +HETATM 29 X028 SDP A 1 -3.539 4.348 -4.968 1.00 0.00 C +HETATM 30 X029 SDP A 1 -2.564 4.593 -5.343 1.00 0.00 H +HETATM 31 X030 SDP A 1 -4.014 3.879 -5.832 1.00 0.00 H +HETATM 32 X031 SDP A 1 -3.351 3.283 -3.839 1.00 0.00 C +HETATM 33 X032 SDP A 1 -3.111 3.824 -2.925 1.00 0.00 H +HETATM 34 X033 SDP A 1 -2.576 2.553 -4.041 1.00 0.00 H +HETATM 35 X034 SDP A 1 -4.617 2.413 -3.576 1.00 0.00 C +HETATM 36 X035 SDP A 1 -5.519 3.016 -3.570 1.00 0.00 H +HETATM 37 X036 SDP A 1 -4.489 2.023 -2.564 1.00 0.00 H +HETATM 38 X037 SDP A 1 -4.647 1.348 -4.640 1.00 0.00 C +HETATM 39 X038 SDP A 1 -3.701 0.834 -4.605 1.00 0.00 H +HETATM 40 X039 SDP A 1 -4.635 1.832 -5.628 1.00 0.00 H +HETATM 41 X040 SDP A 1 -5.706 0.262 -4.506 1.00 0.00 C +HETATM 42 X041 SDP A 1 -5.597 -0.171 -3.491 1.00 0.00 H +HETATM 43 X042 SDP A 1 -6.756 0.680 -4.535 1.00 0.00 H +HETATM 44 X043 SDP A 1 -5.675 -0.777 -5.613 1.00 0.00 C +HETATM 45 X044 SDP A 1 -6.490 -1.456 -5.244 1.00 0.00 H +HETATM 46 X045 SDP A 1 -4.772 -1.314 -5.670 1.00 0.00 H +HETATM 47 X046 SDP A 1 -5.895 -0.320 -7.099 1.00 0.00 C +HETATM 48 X047 SDP A 1 -5.801 -1.264 -7.720 1.00 0.00 H +HETATM 49 X048 SDP A 1 -5.036 0.345 -7.319 1.00 0.00 H +HETATM 50 X049 SDP A 1 -7.215 0.417 -7.378 1.00 0.00 C +HETATM 51 X050 SDP A 1 -7.406 0.324 -8.426 1.00 0.00 H +HETATM 52 X051 SDP A 1 -7.993 -0.051 -6.833 1.00 0.00 H +HETATM 53 X052 SDP A 1 -7.176 1.821 -6.998 1.00 0.00 C +HETATM 54 X053 SDP A 1 -6.326 2.550 -7.580 1.00 0.00 O +HETATM 55 X054 SDP A 1 -8.059 2.085 -5.987 1.00 0.00 O +HETATM 56 X055 SDP A 1 -8.013 3.481 -5.477 1.00 0.00 C +HETATM 57 X056 SDP A 1 -8.388 4.153 -6.251 1.00 0.00 H +HETATM 58 X057 SDP A 1 -6.996 3.731 -5.175 1.00 0.00 H +HETATM 59 X058 SDP A 1 -8.847 3.448 -4.206 1.00 0.00 C +HETATM 60 X059 SDP A 1 -9.896 3.337 -4.450 1.00 0.00 H +HETATM 61 X060 SDP A 1 -8.609 4.738 -3.357 1.00 0.00 C +HETATM 62 X061 SDP A 1 -7.542 4.920 -3.108 1.00 0.00 H +HETATM 63 X062 SDP A 1 -9.130 4.516 -2.416 1.00 0.00 H +HETATM 64 X063 SDP A 1 -9.256 5.930 -3.868 1.00 0.00 O +HETATM 65 X064 SDP A 1 -8.387 6.989 -4.730 1.00 0.00 P +HETATM 66 X065 SDP A 1 -7.411 7.596 -3.734 1.00 0.00 O +HETATM 67 X066 SDP A 1 -7.861 8.401 -3.897 1.00 0.00 H +HETATM 68 X067 SDP A 1 -7.643 6.243 -5.789 1.00 0.00 O +HETATM 69 X068 SDP A 1 -9.104 8.218 -4.964 1.00 0.00 O +HETATM 70 X069 SDP A 1 -8.585 2.321 -3.356 1.00 0.00 O +HETATM 71 X070 SDP A 1 -9.234 1.174 -3.635 1.00 0.00 C +HETATM 72 X071 SDP A 1 -10.089 1.054 -4.452 1.00 0.00 O +HETATM 73 X072 SDP A 1 -5.100 6.626 5.242 1.00 0.00 C +HETATM 74 X073 SDP A 1 -6.082 6.884 5.707 1.00 0.00 H +HETATM 75 X074 SDP A 1 -5.298 6.059 3.918 1.00 0.00 C +HETATM 76 X075 SDP A 1 -4.469 5.544 3.566 1.00 0.00 H +HETATM 77 X076 SDP A 1 -5.541 6.832 3.149 1.00 0.00 H +HETATM 78 X077 SDP A 1 -6.410 5.091 4.018 1.00 0.00 C +HETATM 79 X078 SDP A 1 -6.378 4.498 4.935 1.00 0.00 H +HETATM 80 X079 SDP A 1 -7.356 4.792 3.102 1.00 0.00 C +HETATM 81 X080 SDP A 1 -8.068 4.029 3.465 1.00 0.00 H +HETATM 82 X081 SDP A 1 -7.602 5.394 1.786 1.00 0.00 C +HETATM 83 X082 SDP A 1 -7.201 6.429 1.747 1.00 0.00 H +HETATM 84 X083 SDP A 1 -8.684 5.565 1.607 1.00 0.00 H +HETATM 85 X084 SDP A 1 -6.841 4.671 0.681 1.00 0.00 C +HETATM 86 X085 SDP A 1 -5.926 5.171 0.398 1.00 0.00 H +HETATM 87 X086 SDP A 1 -7.155 3.529 0.103 1.00 0.00 C +HETATM 88 X087 SDP A 1 -6.401 3.153 -0.660 1.00 0.00 H +HETATM 89 X088 SDP A 1 -8.372 2.663 0.324 1.00 0.00 C +HETATM 90 X089 SDP A 1 -8.598 2.211 -0.661 1.00 0.00 H +HETATM 91 X090 SDP A 1 -9.232 3.317 0.531 1.00 0.00 H +HETATM 92 X091 SDP A 1 -8.231 1.736 1.446 1.00 0.00 C +HETATM 93 X092 SDP A 1 -7.470 2.023 2.142 1.00 0.00 H +HETATM 94 X093 SDP A 1 -8.932 0.628 1.794 1.00 0.00 C +HETATM 95 X094 SDP A 1 -8.656 0.214 2.715 1.00 0.00 H +HETATM 96 X095 SDP A 1 -10.037 -0.156 1.172 1.00 0.00 C +HETATM 97 X096 SDP A 1 -10.792 -0.376 1.912 1.00 0.00 H +HETATM 98 X097 SDP A 1 -9.607 -1.153 0.864 1.00 0.00 H +HETATM 99 X098 SDP A 1 -10.753 0.579 0.071 1.00 0.00 C +HETATM 100 X099 SDP A 1 -11.494 1.281 0.404 1.00 0.00 H +HETATM 101 X100 SDP A 1 -10.507 0.440 -1.244 1.00 0.00 C +HETATM 102 X101 SDP A 1 -11.096 1.062 -1.900 1.00 0.00 H +HETATM 103 X102 SDP A 1 -9.786 -0.654 -1.968 1.00 0.00 C +HETATM 104 X103 SDP A 1 -10.474 -1.231 -2.581 1.00 0.00 H +HETATM 105 X104 SDP A 1 -9.306 -1.427 -1.302 1.00 0.00 H +HETATM 106 X105 SDP A 1 -8.748 0.037 -2.808 1.00 0.00 C +HETATM 107 X106 SDP A 1 -8.318 -0.688 -3.475 1.00 0.00 H +HETATM 108 X107 SDP A 1 -7.944 0.330 -2.087 1.00 0.00 H +HETATM 109 X108 SDP A 1 -3.964 6.800 5.939 1.00 0.00 C +HETATM 110 X109 SDP A 1 -3.983 7.114 6.969 1.00 0.00 H +HETATM 111 X110 SDP A 1 -2.626 6.552 5.346 1.00 0.00 C +HETATM 112 X111 SDP A 1 -2.525 7.010 4.369 1.00 0.00 H +HETATM 113 X112 SDP A 1 -1.792 6.975 5.884 1.00 0.00 H +HETATM 114 X113 SDP A 1 -2.364 5.099 5.138 1.00 0.00 C +HETATM 115 X114 SDP A 1 -1.953 4.959 4.122 1.00 0.00 H +HETATM 116 X115 SDP A 1 -2.365 4.105 6.018 1.00 0.00 C +HETATM 117 X116 SDP A 1 -2.011 3.125 5.669 1.00 0.00 H +HETATM 118 X117 SDP A 1 -2.922 4.213 7.435 1.00 0.00 C +HETATM 119 X118 SDP A 1 -2.193 3.762 8.120 1.00 0.00 H +HETATM 120 X119 SDP A 1 -2.953 5.267 7.737 1.00 0.00 H +HETATM 121 X120 SDP A 1 -4.306 3.497 7.610 1.00 0.00 C +HETATM 122 X121 SDP A 1 -4.773 3.650 8.597 1.00 0.00 H +HETATM 123 X122 SDP A 1 -4.108 2.445 7.542 1.00 0.00 H +HETATM 124 X123 SDP A 1 -5.042 3.845 6.846 1.00 0.00 H +TER 125 SDP A 1 +HETATM 126 X000 SDP B 1 3.191 5.286 -8.749 1.00 0.00 C +HETATM 127 X001 SDP B 1 2.772 5.022 -9.723 1.00 0.00 H +HETATM 128 X002 SDP B 1 3.390 4.390 -8.209 1.00 0.00 H +HETATM 129 X003 SDP B 1 4.125 5.813 -8.814 1.00 0.00 H +HETATM 130 X004 SDP B 1 2.344 6.231 -8.033 1.00 0.00 C +HETATM 131 X005 SDP B 1 1.287 6.036 -8.382 1.00 0.00 H +HETATM 132 X006 SDP B 1 2.680 7.226 -8.376 1.00 0.00 H +HETATM 133 X007 SDP B 1 2.420 6.140 -6.523 1.00 0.00 C +HETATM 134 X008 SDP B 1 3.458 6.325 -6.385 1.00 0.00 H +HETATM 135 X009 SDP B 1 2.236 5.054 -6.185 1.00 0.00 H +HETATM 136 X010 SDP B 1 1.392 7.058 -5.794 1.00 0.00 C +HETATM 137 X011 SDP B 1 0.396 6.942 -6.333 1.00 0.00 H +HETATM 138 X012 SDP B 1 1.578 8.117 -5.902 1.00 0.00 H +HETATM 139 X013 SDP B 1 1.269 6.679 -4.268 1.00 0.00 C +HETATM 140 X014 SDP B 1 2.108 7.090 -3.816 1.00 0.00 H +HETATM 141 X015 SDP B 1 1.189 5.596 -4.133 1.00 0.00 H +HETATM 142 X016 SDP B 1 0.040 7.183 -3.496 1.00 0.00 C +HETATM 143 X017 SDP B 1 -0.799 6.803 -4.060 1.00 0.00 H +HETATM 144 X018 SDP B 1 -0.034 8.245 -3.507 1.00 0.00 H +HETATM 145 X019 SDP B 1 -0.051 6.597 -2.029 1.00 0.00 C +HETATM 146 X020 SDP B 1 -0.859 7.210 -1.615 1.00 0.00 H +HETATM 147 X021 SDP B 1 0.911 6.855 -1.623 1.00 0.00 H +HETATM 148 X022 SDP B 1 -0.345 5.097 -1.890 1.00 0.00 C +HETATM 149 X023 SDP B 1 0.384 4.427 -2.349 1.00 0.00 H +HETATM 150 X024 SDP B 1 -1.292 4.886 -2.260 1.00 0.00 H +HETATM 151 X025 SDP B 1 -0.514 4.668 -0.399 1.00 0.00 C +HETATM 152 X026 SDP B 1 -1.315 5.228 0.044 1.00 0.00 H +HETATM 153 X027 SDP B 1 0.382 4.919 0.218 1.00 0.00 H +HETATM 154 X028 SDP B 1 -0.641 3.159 -0.124 1.00 0.00 C +HETATM 155 X029 SDP B 1 -0.481 2.872 0.922 1.00 0.00 H +HETATM 156 X030 SDP B 1 0.136 2.638 -0.679 1.00 0.00 H +HETATM 157 X031 SDP B 1 -2.006 2.544 -0.493 1.00 0.00 C +HETATM 158 X032 SDP B 1 -1.944 1.502 -0.175 1.00 0.00 H +HETATM 159 X033 SDP B 1 -2.129 2.539 -1.548 1.00 0.00 H +HETATM 160 X034 SDP B 1 -3.283 3.349 0.062 1.00 0.00 C +HETATM 161 X035 SDP B 1 -4.253 2.888 -0.270 1.00 0.00 H +HETATM 162 X036 SDP B 1 -3.320 4.350 -0.469 1.00 0.00 H +HETATM 163 X037 SDP B 1 -3.269 3.518 1.612 1.00 0.00 C +HETATM 164 X038 SDP B 1 -3.661 4.485 1.819 1.00 0.00 H +HETATM 165 X039 SDP B 1 -2.236 3.638 1.943 1.00 0.00 H +HETATM 166 X040 SDP B 1 -3.944 2.388 2.324 1.00 0.00 C +HETATM 167 X041 SDP B 1 -3.347 1.562 1.984 1.00 0.00 H +HETATM 168 X042 SDP B 1 -4.973 2.179 1.973 1.00 0.00 H +HETATM 169 X043 SDP B 1 -3.946 2.398 3.901 1.00 0.00 C +HETATM 170 X044 SDP B 1 -4.421 3.385 4.182 1.00 0.00 H +HETATM 171 X045 SDP B 1 -2.902 2.356 4.303 1.00 0.00 H +HETATM 172 X046 SDP B 1 -4.691 1.230 4.563 1.00 0.00 C +HETATM 173 X047 SDP B 1 -4.806 1.544 5.604 1.00 0.00 H +HETATM 174 X048 SDP B 1 -4.111 0.309 4.547 1.00 0.00 H +HETATM 175 X049 SDP B 1 -6.155 1.241 4.016 1.00 0.00 C +HETATM 176 X050 SDP B 1 -6.506 2.292 4.090 1.00 0.00 H +HETATM 177 X051 SDP B 1 -6.073 0.841 2.970 1.00 0.00 H +HETATM 178 X052 SDP B 1 -7.054 0.367 4.847 1.00 0.00 C +HETATM 179 X053 SDP B 1 -7.858 0.857 5.540 1.00 0.00 O +HETATM 180 X054 SDP B 1 -6.755 -0.979 4.942 1.00 0.00 O +HETATM 181 X055 SDP B 1 -5.944 -1.777 3.935 1.00 0.00 C +HETATM 182 X056 SDP B 1 -5.685 -2.747 4.385 1.00 0.00 H +HETATM 183 X057 SDP B 1 -5.024 -1.232 3.703 1.00 0.00 H +HETATM 184 X058 SDP B 1 -6.659 -1.911 2.611 1.00 0.00 C +HETATM 185 X059 SDP B 1 -7.659 -1.609 2.763 1.00 0.00 H +HETATM 186 X060 SDP B 1 -6.697 -3.386 2.072 1.00 0.00 C +HETATM 187 X061 SDP B 1 -5.733 -3.715 1.715 1.00 0.00 H +HETATM 188 X062 SDP B 1 -7.318 -3.452 1.217 1.00 0.00 H +HETATM 189 X063 SDP B 1 -7.306 -4.279 2.991 1.00 0.00 O +HETATM 190 X064 SDP B 1 -6.418 -5.254 3.972 1.00 0.00 P +HETATM 191 X065 SDP B 1 -6.477 -4.491 5.356 1.00 0.00 O +HETATM 192 X066 SDP B 1 -6.169 -5.134 6.564 1.00 0.00 C +HETATM 193 X067 SDP B 1 -6.469 -6.185 6.508 1.00 0.00 H +HETATM 194 X068 SDP B 1 -6.675 -4.651 7.358 1.00 0.00 H +HETATM 195 X069 SDP B 1 -4.643 -5.104 6.819 1.00 0.00 C +HETATM 196 X070 SDP B 1 -4.181 -5.613 6.001 1.00 0.00 H +HETATM 197 X071 SDP B 1 -4.461 -5.679 7.687 1.00 0.00 H +HETATM 198 X072 SDP B 1 -3.892 -3.807 6.898 1.00 0.00 N +HETATM 199 X073 SDP B 1 -3.277 -3.450 5.570 1.00 0.00 C +HETATM 200 X074 SDP B 1 -3.986 -3.781 4.729 1.00 0.00 H +HETATM 201 X075 SDP B 1 -2.296 -3.969 5.546 1.00 0.00 H +HETATM 202 X076 SDP B 1 -3.082 -2.393 5.528 1.00 0.00 H +HETATM 203 X077 SDP B 1 -4.804 -2.714 7.134 1.00 0.00 C +HETATM 204 X078 SDP B 1 -4.258 -1.815 7.345 1.00 0.00 H +HETATM 205 X079 SDP B 1 -5.307 -2.990 8.079 1.00 0.00 H +HETATM 206 X080 SDP B 1 -5.558 -2.649 6.332 1.00 0.00 H +HETATM 207 X081 SDP B 1 -2.813 -3.869 7.904 1.00 0.00 C +HETATM 208 X082 SDP B 1 -2.417 -2.853 8.091 1.00 0.00 H +HETATM 209 X083 SDP B 1 -2.047 -4.484 7.503 1.00 0.00 H +HETATM 210 X084 SDP B 1 -3.250 -4.233 8.850 1.00 0.00 H +HETATM 211 X085 SDP B 1 -4.998 -5.135 3.586 1.00 0.00 O +HETATM 212 X086 SDP B 1 -7.014 -6.581 4.149 1.00 0.00 O +HETATM 213 X087 SDP B 1 -5.963 -0.998 1.775 1.00 0.00 O +HETATM 214 X088 SDP B 1 -6.377 -0.856 0.554 1.00 0.00 C +HETATM 215 X089 SDP B 1 -7.382 -1.414 0.099 1.00 0.00 O +HETATM 216 X090 SDP B 1 -6.423 -6.510 -5.412 1.00 0.00 C +HETATM 217 X091 SDP B 1 -7.481 -6.811 -5.307 1.00 0.00 H +HETATM 218 X092 SDP B 1 -5.618 -7.072 -4.271 1.00 0.00 C +HETATM 219 X093 SDP B 1 -5.201 -6.249 -3.738 1.00 0.00 H +HETATM 220 X094 SDP B 1 -4.690 -7.588 -4.558 1.00 0.00 H +HETATM 221 X095 SDP B 1 -6.390 -7.961 -3.355 1.00 0.00 C +HETATM 222 X096 SDP B 1 -6.207 -9.023 -3.588 1.00 0.00 H +HETATM 223 X097 SDP B 1 -7.092 -7.636 -2.287 1.00 0.00 C +HETATM 224 X098 SDP B 1 -7.583 -8.355 -1.682 1.00 0.00 H +HETATM 225 X099 SDP B 1 -7.288 -6.197 -1.863 1.00 0.00 C +HETATM 226 X100 SDP B 1 -8.072 -6.121 -1.142 1.00 0.00 H +HETATM 227 X101 SDP B 1 -7.586 -5.551 -2.722 1.00 0.00 H +HETATM 228 X102 SDP B 1 -6.139 -5.686 -1.165 1.00 0.00 C +HETATM 229 X103 SDP B 1 -5.686 -6.425 -0.495 1.00 0.00 H +HETATM 230 X104 SDP B 1 -5.593 -4.463 -1.219 1.00 0.00 C +HETATM 231 X105 SDP B 1 -4.663 -4.269 -0.666 1.00 0.00 H +HETATM 232 X106 SDP B 1 -5.947 -3.384 -2.322 1.00 0.00 C +HETATM 233 X107 SDP B 1 -5.709 -2.431 -1.898 1.00 0.00 H +HETATM 234 X108 SDP B 1 -7.070 -3.389 -2.565 1.00 0.00 H +HETATM 235 X109 SDP B 1 -5.209 -3.553 -3.577 1.00 0.00 C +HETATM 236 X110 SDP B 1 -5.768 -3.932 -4.329 1.00 0.00 H +HETATM 237 X111 SDP B 1 -3.934 -3.231 -3.701 1.00 0.00 C +HETATM 238 X112 SDP B 1 -3.397 -3.421 -4.620 1.00 0.00 H +HETATM 239 X113 SDP B 1 -3.016 -2.822 -2.604 1.00 0.00 C +HETATM 240 X114 SDP B 1 -2.005 -3.353 -2.763 1.00 0.00 H +HETATM 241 X115 SDP B 1 -3.379 -3.154 -1.613 1.00 0.00 H +HETATM 242 X116 SDP B 1 -2.898 -1.349 -2.596 1.00 0.00 C +HETATM 243 X117 SDP B 1 -2.510 -0.989 -3.612 1.00 0.00 H +HETATM 244 X118 SDP B 1 -3.403 -0.449 -1.781 1.00 0.00 C +HETATM 245 X119 SDP B 1 -3.316 0.615 -2.000 1.00 0.00 H +HETATM 246 X120 SDP B 1 -4.131 -0.689 -0.533 1.00 0.00 C +HETATM 247 X121 SDP B 1 -4.238 -1.788 -0.329 1.00 0.00 H +HETATM 248 X122 SDP B 1 -3.530 -0.351 0.351 1.00 0.00 H +HETATM 249 X123 SDP B 1 -5.493 -0.005 -0.259 1.00 0.00 C +HETATM 250 X124 SDP B 1 -5.407 0.969 0.242 1.00 0.00 H +HETATM 251 X125 SDP B 1 -5.924 0.237 -1.247 1.00 0.00 H +HETATM 252 X126 SDP B 1 -6.113 -5.641 -6.387 1.00 0.00 C +HETATM 253 X127 SDP B 1 -6.853 -5.290 -7.119 1.00 0.00 H +HETATM 254 X128 SDP B 1 -4.753 -5.048 -6.571 1.00 0.00 C +HETATM 255 X129 SDP B 1 -4.886 -3.974 -6.979 1.00 0.00 H +HETATM 256 X130 SDP B 1 -4.107 -5.096 -5.713 1.00 0.00 H +HETATM 257 X131 SDP B 1 -4.124 -5.661 -7.763 1.00 0.00 C +HETATM 258 X132 SDP B 1 -4.686 -6.408 -8.258 1.00 0.00 H +HETATM 259 X133 SDP B 1 -2.858 -5.401 -8.163 1.00 0.00 C +HETATM 260 X134 SDP B 1 -2.300 -5.974 -8.902 1.00 0.00 H +HETATM 261 X135 SDP B 1 -1.997 -4.286 -7.582 1.00 0.00 C +HETATM 262 X136 SDP B 1 -1.386 -3.754 -8.304 1.00 0.00 H +HETATM 263 X137 SDP B 1 -2.691 -3.538 -7.077 1.00 0.00 H +HETATM 264 X138 SDP B 1 -1.130 -4.975 -6.552 1.00 0.00 C +HETATM 265 X139 SDP B 1 -0.559 -4.266 -6.010 1.00 0.00 H +HETATM 266 X140 SDP B 1 -0.393 -5.655 -7.030 1.00 0.00 H +HETATM 267 X141 SDP B 1 -1.683 -5.620 -5.917 1.00 0.00 H +TER 268 SDP B 1 +HETATM 269 X000 SDP C 1 0.048 3.272 -5.061 1.00 0.00 C +HETATM 270 X001 SDP C 1 0.981 3.420 -4.538 1.00 0.00 H +HETATM 271 X002 SDP C 1 -0.417 2.588 -4.427 1.00 0.00 H +HETATM 272 X003 SDP C 1 -0.552 4.191 -5.008 1.00 0.00 H +HETATM 273 X004 SDP C 1 0.090 2.815 -6.503 1.00 0.00 C +HETATM 274 X005 SDP C 1 0.800 2.017 -6.681 1.00 0.00 H +HETATM 275 X006 SDP C 1 0.380 3.723 -7.080 1.00 0.00 H +HETATM 276 X007 SDP C 1 -1.248 2.252 -7.049 1.00 0.00 C +HETATM 277 X008 SDP C 1 -1.926 3.043 -7.300 1.00 0.00 H +HETATM 278 X009 SDP C 1 -1.637 1.663 -6.174 1.00 0.00 H +HETATM 279 X010 SDP C 1 -1.203 1.428 -8.326 1.00 0.00 C +HETATM 280 X011 SDP C 1 -0.237 1.054 -8.495 1.00 0.00 H +HETATM 281 X012 SDP C 1 -1.458 2.076 -9.209 1.00 0.00 H +HETATM 282 X013 SDP C 1 -2.292 0.410 -8.455 1.00 0.00 C +HETATM 283 X014 SDP C 1 -2.650 0.526 -9.465 1.00 0.00 H +HETATM 284 X015 SDP C 1 -3.156 0.899 -7.951 1.00 0.00 H +HETATM 285 X016 SDP C 1 -2.069 -1.031 -7.893 1.00 0.00 C +HETATM 286 X017 SDP C 1 -1.247 -1.599 -8.340 1.00 0.00 H +HETATM 287 X018 SDP C 1 -2.930 -1.554 -8.151 1.00 0.00 H +HETATM 288 X019 SDP C 1 -1.782 -1.000 -6.386 1.00 0.00 C +HETATM 289 X020 SDP C 1 -2.054 -1.931 -5.825 1.00 0.00 H +HETATM 290 X021 SDP C 1 -2.419 -0.354 -5.886 1.00 0.00 H +HETATM 291 X022 SDP C 1 -0.305 -0.895 -5.967 1.00 0.00 C +HETATM 292 X023 SDP C 1 0.092 -0.297 -6.717 1.00 0.00 H +HETATM 293 X024 SDP C 1 0.167 -1.870 -6.030 1.00 0.00 H +HETATM 294 X025 SDP C 1 0.005 -0.509 -4.512 1.00 0.00 C +HETATM 295 X026 SDP C 1 -0.788 0.164 -4.149 1.00 0.00 H +HETATM 296 X027 SDP C 1 0.883 0.158 -4.530 1.00 0.00 H +HETATM 297 X028 SDP C 1 0.203 -1.625 -3.544 1.00 0.00 C +HETATM 298 X029 SDP C 1 1.056 -2.310 -3.812 1.00 0.00 H +HETATM 299 X030 SDP C 1 -0.683 -2.247 -3.581 1.00 0.00 H +HETATM 300 X031 SDP C 1 0.417 -1.234 -2.141 1.00 0.00 C +HETATM 301 X032 SDP C 1 -0.229 -0.374 -1.963 1.00 0.00 H +HETATM 302 X033 SDP C 1 1.435 -0.869 -2.166 1.00 0.00 H +HETATM 303 X034 SDP C 1 0.166 -2.323 -1.071 1.00 0.00 C +HETATM 304 X035 SDP C 1 -0.891 -2.378 -0.839 1.00 0.00 H +HETATM 305 X036 SDP C 1 0.442 -3.360 -1.379 1.00 0.00 H +HETATM 306 X037 SDP C 1 0.994 -2.047 0.158 1.00 0.00 C +HETATM 307 X038 SDP C 1 0.747 -1.013 0.498 1.00 0.00 H +HETATM 308 X039 SDP C 1 2.043 -2.071 -0.172 1.00 0.00 H +HETATM 309 X040 SDP C 1 0.894 -3.072 1.229 1.00 0.00 C +HETATM 310 X041 SDP C 1 -0.172 -3.082 1.370 1.00 0.00 H +HETATM 311 X042 SDP C 1 1.118 -4.086 0.865 1.00 0.00 H +HETATM 312 X043 SDP C 1 1.804 -2.798 2.447 1.00 0.00 C +HETATM 313 X044 SDP C 1 2.765 -2.958 2.090 1.00 0.00 H +HETATM 314 X045 SDP C 1 1.689 -1.765 2.817 1.00 0.00 H +HETATM 315 X046 SDP C 1 1.636 -3.647 3.699 1.00 0.00 C +HETATM 316 X047 SDP C 1 2.372 -3.254 4.457 1.00 0.00 H +HETATM 317 X048 SDP C 1 1.892 -4.677 3.608 1.00 0.00 H +HETATM 318 X049 SDP C 1 0.176 -3.567 4.211 1.00 0.00 C +HETATM 319 X050 SDP C 1 -0.497 -3.527 3.367 1.00 0.00 H +HETATM 320 X051 SDP C 1 -0.124 -4.482 4.667 1.00 0.00 H +HETATM 321 X052 SDP C 1 -0.046 -2.410 5.171 1.00 0.00 C +HETATM 322 X053 SDP C 1 -0.793 -2.535 6.131 1.00 0.00 O +HETATM 323 X054 SDP C 1 0.559 -1.267 4.781 1.00 0.00 O +HETATM 324 X055 SDP C 1 0.530 0.006 5.523 1.00 0.00 C +HETATM 325 X056 SDP C 1 0.623 -0.128 6.595 1.00 0.00 H +HETATM 326 X057 SDP C 1 1.324 0.662 5.144 1.00 0.00 H +HETATM 327 X058 SDP C 1 -0.816 0.689 5.515 1.00 0.00 C +HETATM 328 X059 SDP C 1 -0.601 1.713 5.261 1.00 0.00 H +HETATM 329 X060 SDP C 1 -1.603 0.772 6.851 1.00 0.00 C +HETATM 330 X061 SDP C 1 -1.129 1.588 7.412 1.00 0.00 H +HETATM 331 X062 SDP C 1 -2.626 1.180 6.616 1.00 0.00 H +HETATM 332 X063 SDP C 1 -1.715 -0.420 7.585 1.00 0.00 O +HETATM 333 X064 SDP C 1 -1.711 -0.438 9.196 1.00 0.00 P +HETATM 334 X065 SDP C 1 -0.225 -0.989 9.418 1.00 0.00 O +HETATM 335 X066 SDP C 1 0.705 -0.659 10.428 1.00 0.00 C +HETATM 336 X067 SDP C 1 0.163 -0.523 11.387 1.00 0.00 H +HETATM 337 X068 SDP C 1 1.497 -1.442 10.636 1.00 0.00 H +HETATM 338 X069 SDP C 1 1.549 0.534 10.093 1.00 0.00 C +HETATM 339 X070 SDP C 1 2.265 0.255 9.340 1.00 0.00 H +HETATM 340 X071 SDP C 1 2.108 0.844 10.996 1.00 0.00 H +HETATM 341 X072 SDP C 1 0.748 1.704 9.595 1.00 0.00 N +HETATM 342 X073 SDP C 1 0.618 1.711 8.580 1.00 0.00 H +HETATM 343 X074 SDP C 1 1.248 2.635 9.811 1.00 0.00 H +HETATM 344 X075 SDP C 1 -0.215 1.767 10.019 1.00 0.00 H +HETATM 345 X076 SDP C 1 -1.768 0.953 9.796 1.00 0.00 O +HETATM 346 X077 SDP C 1 -2.500 -1.558 9.639 1.00 0.00 O +HETATM 347 X078 SDP C 1 -1.647 0.153 4.468 1.00 0.00 O +HETATM 348 X079 SDP C 1 -1.372 0.470 3.223 1.00 0.00 C +HETATM 349 X080 SDP C 1 -0.771 1.491 2.912 1.00 0.00 O +HETATM 350 X081 SDP C 1 -5.353 -8.713 0.842 1.00 0.00 C +HETATM 351 X082 SDP C 1 -6.398 -8.960 0.888 1.00 0.00 H +HETATM 352 X083 SDP C 1 -4.815 -8.118 2.093 1.00 0.00 C +HETATM 353 X084 SDP C 1 -5.528 -7.962 2.899 1.00 0.00 H +HETATM 354 X085 SDP C 1 -4.490 -7.124 1.934 1.00 0.00 H +HETATM 355 X086 SDP C 1 -3.794 -8.961 2.659 1.00 0.00 C +HETATM 356 X087 SDP C 1 -3.827 -9.989 2.327 1.00 0.00 H +HETATM 357 X088 SDP C 1 -2.894 -8.769 3.607 1.00 0.00 C +HETATM 358 X089 SDP C 1 -2.284 -9.572 4.049 1.00 0.00 H +HETATM 359 X090 SDP C 1 -2.592 -7.527 4.300 1.00 0.00 C +HETATM 360 X091 SDP C 1 -2.863 -7.608 5.344 1.00 0.00 H +HETATM 361 X092 SDP C 1 -3.130 -6.706 3.889 1.00 0.00 H +HETATM 362 X093 SDP C 1 -1.103 -7.309 4.274 1.00 0.00 C +HETATM 363 X094 SDP C 1 -0.717 -7.004 5.185 1.00 0.00 H +HETATM 364 X095 SDP C 1 -0.269 -7.306 3.197 1.00 0.00 C +HETATM 365 X096 SDP C 1 0.800 -7.122 3.395 1.00 0.00 H +HETATM 366 X097 SDP C 1 -0.603 -7.648 1.798 1.00 0.00 C +HETATM 367 X098 SDP C 1 -1.601 -8.026 1.645 1.00 0.00 H +HETATM 368 X099 SDP C 1 -0.006 -8.475 1.448 1.00 0.00 H +HETATM 369 X100 SDP C 1 -0.350 -6.458 0.935 1.00 0.00 C +HETATM 370 X101 SDP C 1 0.499 -6.527 0.314 1.00 0.00 H +HETATM 371 X102 SDP C 1 -1.206 -5.435 0.687 1.00 0.00 C +HETATM 372 X103 SDP C 1 -0.853 -4.608 0.030 1.00 0.00 H +HETATM 373 X104 SDP C 1 -2.573 -5.221 1.207 1.00 0.00 C +HETATM 374 X105 SDP C 1 -2.772 -6.112 1.782 1.00 0.00 H +HETATM 375 X106 SDP C 1 -3.346 -5.163 0.430 1.00 0.00 H +HETATM 376 X107 SDP C 1 -2.687 -4.023 2.071 1.00 0.00 C +HETATM 377 X108 SDP C 1 -2.753 -4.187 3.184 1.00 0.00 H +HETATM 378 X109 SDP C 1 -2.656 -2.818 1.625 1.00 0.00 C +HETATM 379 X110 SDP C 1 -2.562 -2.638 0.608 1.00 0.00 H +HETATM 380 X111 SDP C 1 -2.561 -1.665 2.515 1.00 0.00 C +HETATM 381 X112 SDP C 1 -2.499 -2.009 3.587 1.00 0.00 H +HETATM 382 X113 SDP C 1 -3.479 -1.062 2.416 1.00 0.00 H +HETATM 383 X114 SDP C 1 -1.528 -0.659 2.230 1.00 0.00 C +HETATM 384 X115 SDP C 1 -0.595 -1.230 2.360 1.00 0.00 H +HETATM 385 X116 SDP C 1 -1.517 -0.320 1.254 1.00 0.00 H +HETATM 386 X117 SDP C 1 -4.674 -8.951 -0.315 1.00 0.00 C +HETATM 387 X118 SDP C 1 -5.277 -9.296 -1.110 1.00 0.00 H +HETATM 388 X119 SDP C 1 -3.269 -8.669 -0.588 1.00 0.00 C +HETATM 389 X120 SDP C 1 -3.090 -7.671 -0.345 1.00 0.00 H +HETATM 390 X121 SDP C 1 -2.588 -9.290 -0.012 1.00 0.00 H +HETATM 391 X122 SDP C 1 -2.865 -8.849 -2.085 1.00 0.00 C +HETATM 392 X123 SDP C 1 -2.990 -9.835 -2.496 1.00 0.00 H +HETATM 393 X124 SDP C 1 -2.368 -7.905 -2.948 1.00 0.00 C +HETATM 394 X125 SDP C 1 -2.126 -8.181 -4.031 1.00 0.00 H +HETATM 395 X126 SDP C 1 -2.178 -6.433 -2.634 1.00 0.00 C +HETATM 396 X127 SDP C 1 -2.861 -5.884 -3.260 1.00 0.00 H +HETATM 397 X128 SDP C 1 -2.509 -6.162 -1.622 1.00 0.00 H +HETATM 398 X129 SDP C 1 -0.726 -6.037 -2.805 1.00 0.00 C +HETATM 399 X130 SDP C 1 -0.103 -6.459 -1.970 1.00 0.00 H +HETATM 400 X131 SDP C 1 -0.626 -4.964 -2.761 1.00 0.00 H +HETATM 401 X132 SDP C 1 -0.359 -6.303 -3.838 1.00 0.00 H +TER 402 SDP C 1 +HETATM 403 X000 SDP D 1 2.318 -1.492 -8.432 1.00 0.00 C +HETATM 404 X001 SDP D 1 2.282 -1.488 -9.569 1.00 0.00 H +HETATM 405 X002 SDP D 1 1.343 -1.585 -7.989 1.00 0.00 H +HETATM 406 X003 SDP D 1 2.784 -2.427 -8.087 1.00 0.00 H +HETATM 407 X004 SDP D 1 3.138 -0.203 -8.126 1.00 0.00 C +HETATM 408 X005 SDP D 1 2.651 0.694 -8.574 1.00 0.00 H +HETATM 409 X006 SDP D 1 4.112 -0.285 -8.624 1.00 0.00 H +HETATM 410 X007 SDP D 1 3.493 -0.040 -6.681 1.00 0.00 C +HETATM 411 X008 SDP D 1 4.079 -0.831 -6.329 1.00 0.00 H +HETATM 412 X009 SDP D 1 2.621 -0.119 -6.001 1.00 0.00 H +HETATM 413 X010 SDP D 1 4.221 1.240 -6.498 1.00 0.00 C +HETATM 414 X011 SDP D 1 3.708 2.072 -6.962 1.00 0.00 H +HETATM 415 X012 SDP D 1 5.201 1.196 -7.005 1.00 0.00 H +HETATM 416 X013 SDP D 1 4.544 1.569 -4.945 1.00 0.00 C +HETATM 417 X014 SDP D 1 5.359 2.309 -5.014 1.00 0.00 H +HETATM 418 X015 SDP D 1 4.875 0.752 -4.375 1.00 0.00 H +HETATM 419 X016 SDP D 1 3.467 2.297 -4.135 1.00 0.00 C +HETATM 420 X017 SDP D 1 2.638 1.573 -4.003 1.00 0.00 H +HETATM 421 X018 SDP D 1 3.121 3.082 -4.819 1.00 0.00 H +HETATM 422 X019 SDP D 1 3.974 2.930 -2.850 1.00 0.00 C +HETATM 423 X020 SDP D 1 4.732 3.638 -3.107 1.00 0.00 H +HETATM 424 X021 SDP D 1 4.431 2.142 -2.227 1.00 0.00 H +HETATM 425 X022 SDP D 1 2.847 3.622 -2.106 1.00 0.00 C +HETATM 426 X023 SDP D 1 1.964 2.994 -2.050 1.00 0.00 H +HETATM 427 X024 SDP D 1 2.534 4.585 -2.712 1.00 0.00 H +HETATM 428 X025 SDP D 1 3.277 4.042 -0.747 1.00 0.00 C +HETATM 429 X026 SDP D 1 3.964 3.346 -0.239 1.00 0.00 H +HETATM 430 X027 SDP D 1 2.400 4.015 -0.147 1.00 0.00 H +HETATM 431 X028 SDP D 1 3.862 5.479 -0.685 1.00 0.00 C +HETATM 432 X029 SDP D 1 3.207 6.131 -1.264 1.00 0.00 H +HETATM 433 X030 SDP D 1 4.923 5.578 -1.009 1.00 0.00 H +HETATM 434 X031 SDP D 1 3.897 5.848 0.802 1.00 0.00 C +HETATM 435 X032 SDP D 1 4.382 5.111 1.466 1.00 0.00 H +HETATM 436 X033 SDP D 1 2.825 5.907 1.027 1.00 0.00 H +HETATM 437 X034 SDP D 1 4.309 7.288 1.183 1.00 0.00 C +HETATM 438 X035 SDP D 1 3.617 7.994 0.761 1.00 0.00 H +HETATM 439 X036 SDP D 1 5.368 7.543 0.884 1.00 0.00 H +HETATM 440 X037 SDP D 1 4.253 7.468 2.703 1.00 0.00 C +HETATM 441 X038 SDP D 1 3.288 7.252 3.057 1.00 0.00 H +HETATM 442 X039 SDP D 1 4.358 8.566 2.867 1.00 0.00 H +HETATM 443 X040 SDP D 1 5.339 6.656 3.502 1.00 0.00 C +HETATM 444 X041 SDP D 1 5.315 5.600 3.291 1.00 0.00 H +HETATM 445 X042 SDP D 1 6.313 7.022 3.192 1.00 0.00 H +HETATM 446 X043 SDP D 1 5.259 6.821 5.025 1.00 0.00 C +HETATM 447 X044 SDP D 1 4.459 6.247 5.471 1.00 0.00 H +HETATM 448 X045 SDP D 1 5.102 7.871 5.288 1.00 0.00 H +HETATM 449 X046 SDP D 1 6.507 6.510 5.838 1.00 0.00 C +HETATM 450 X047 SDP D 1 6.267 6.585 6.925 1.00 0.00 H +HETATM 451 X048 SDP D 1 7.203 7.313 5.796 1.00 0.00 H +HETATM 452 X049 SDP D 1 7.287 5.244 5.458 1.00 0.00 C +HETATM 453 X050 SDP D 1 7.030 4.922 4.464 1.00 0.00 H +HETATM 454 X051 SDP D 1 8.332 5.436 5.234 1.00 0.00 H +HETATM 455 X052 SDP D 1 7.110 4.179 6.496 1.00 0.00 C +HETATM 456 X053 SDP D 1 7.888 4.145 7.416 1.00 0.00 O +HETATM 457 X054 SDP D 1 6.217 3.276 6.187 1.00 0.00 O +HETATM 458 X055 SDP D 1 6.310 1.944 6.670 1.00 0.00 C +HETATM 459 X056 SDP D 1 6.400 1.823 7.797 1.00 0.00 H +HETATM 460 X057 SDP D 1 7.274 1.541 6.297 1.00 0.00 H +HETATM 461 X058 SDP D 1 5.155 1.153 6.157 1.00 0.00 C +HETATM 462 X059 SDP D 1 5.459 0.107 6.288 1.00 0.00 H +HETATM 463 X060 SDP D 1 3.829 1.479 6.847 1.00 0.00 C +HETATM 464 X061 SDP D 1 4.020 1.260 7.904 1.00 0.00 H +HETATM 465 X062 SDP D 1 3.025 0.902 6.479 1.00 0.00 H +HETATM 466 X063 SDP D 1 3.419 2.832 6.770 1.00 0.00 O +HETATM 467 X064 SDP D 1 2.038 3.402 7.448 1.00 0.00 P +HETATM 468 X065 SDP D 1 1.762 4.779 6.705 1.00 0.00 O +HETATM 469 X066 SDP D 1 1.201 4.894 5.419 1.00 0.00 C +HETATM 470 X067 SDP D 1 1.191 5.912 4.993 1.00 0.00 H +HETATM 471 X068 SDP D 1 0.142 4.606 5.532 1.00 0.00 H +HETATM 472 X069 SDP D 1 1.867 3.957 4.364 1.00 0.00 C +HETATM 473 X070 SDP D 1 1.503 2.951 4.606 1.00 0.00 H +HETATM 474 X071 SDP D 1 3.293 3.971 4.321 1.00 0.00 O +HETATM 475 X072 SDP D 1 3.621 3.374 5.085 1.00 0.00 H +HETATM 476 X073 SDP D 1 1.390 4.382 2.978 1.00 0.00 C +HETATM 477 X074 SDP D 1 1.916 3.833 2.247 1.00 0.00 H +HETATM 478 X075 SDP D 1 1.701 5.407 2.754 1.00 0.00 H +HETATM 479 X076 SDP D 1 2.294 3.632 8.875 1.00 0.00 O +HETATM 480 X077 SDP D 1 0.945 2.494 7.012 1.00 0.00 O +HETATM 481 X078 SDP D 1 5.003 1.535 4.742 1.00 0.00 O +HETATM 482 X079 SDP D 1 4.124 0.859 3.991 1.00 0.00 C +HETATM 483 X080 SDP D 1 3.714 -0.232 4.343 1.00 0.00 O +HETATM 484 X081 SDP D 1 0.021 4.207 2.804 1.00 0.00 O +HETATM 485 X082 SDP D 1 -0.268 3.229 2.747 1.00 0.00 H +HETATM 486 X083 SDP D 1 1.928 -8.259 -1.296 1.00 0.00 C +HETATM 487 X084 SDP D 1 0.984 -8.687 -0.921 1.00 0.00 H +HETATM 488 X085 SDP D 1 3.025 -8.363 -0.253 1.00 0.00 C +HETATM 489 X086 SDP D 1 4.007 -8.279 -0.697 1.00 0.00 H +HETATM 490 X087 SDP D 1 3.112 -9.460 -0.034 1.00 0.00 H +HETATM 491 X088 SDP D 1 2.778 -7.677 1.013 1.00 0.00 C +HETATM 492 X089 SDP D 1 2.311 -8.296 1.780 1.00 0.00 H +HETATM 493 X090 SDP D 1 3.014 -6.449 1.306 1.00 0.00 C +HETATM 494 X091 SDP D 1 2.636 -6.146 2.278 1.00 0.00 H +HETATM 495 X092 SDP D 1 3.667 -5.399 0.432 1.00 0.00 C +HETATM 496 X093 SDP D 1 4.620 -5.730 0.020 1.00 0.00 H +HETATM 497 X094 SDP D 1 3.648 -4.516 1.042 1.00 0.00 H +HETATM 498 X095 SDP D 1 2.796 -5.139 -0.692 1.00 0.00 C +HETATM 499 X096 SDP D 1 1.935 -5.794 -0.812 1.00 0.00 H +HETATM 500 X097 SDP D 1 2.982 -4.060 -1.487 1.00 0.00 C +HETATM 501 X098 SDP D 1 2.327 -3.898 -2.338 1.00 0.00 H +HETATM 502 X099 SDP D 1 4.148 -3.125 -1.391 1.00 0.00 C +HETATM 503 X100 SDP D 1 5.042 -3.633 -1.723 1.00 0.00 H +HETATM 504 X101 SDP D 1 4.243 -2.785 -0.383 1.00 0.00 H +HETATM 505 X102 SDP D 1 3.973 -1.912 -2.328 1.00 0.00 C +HETATM 506 X103 SDP D 1 4.133 -2.162 -3.342 1.00 0.00 H +HETATM 507 X104 SDP D 1 3.935 -0.646 -1.964 1.00 0.00 C +HETATM 508 X105 SDP D 1 3.817 0.085 -2.725 1.00 0.00 H +HETATM 509 X106 SDP D 1 3.747 -0.048 -0.598 1.00 0.00 C +HETATM 510 X107 SDP D 1 4.666 0.514 -0.359 1.00 0.00 H +HETATM 511 X108 SDP D 1 3.641 -0.805 0.169 1.00 0.00 H +HETATM 512 X109 SDP D 1 2.621 0.914 -0.532 1.00 0.00 C +HETATM 513 X110 SDP D 1 2.201 1.247 -1.467 1.00 0.00 H +HETATM 514 X111 SDP D 1 2.182 1.415 0.637 1.00 0.00 C +HETATM 515 X112 SDP D 1 1.384 2.126 0.768 1.00 0.00 H +HETATM 516 X113 SDP D 1 2.554 0.959 2.007 1.00 0.00 C +HETATM 517 X114 SDP D 1 2.614 -0.108 2.014 1.00 0.00 H +HETATM 518 X115 SDP D 1 1.743 1.189 2.636 1.00 0.00 H +HETATM 519 X116 SDP D 1 3.815 1.472 2.687 1.00 0.00 C +HETATM 520 X117 SDP D 1 4.679 1.359 2.100 1.00 0.00 H +HETATM 521 X118 SDP D 1 3.710 2.567 2.694 1.00 0.00 H +HETATM 522 X119 SDP D 1 1.981 -7.941 -2.596 1.00 0.00 C +HETATM 523 X120 SDP D 1 1.030 -8.051 -3.160 1.00 0.00 H +HETATM 524 X121 SDP D 1 3.115 -7.432 -3.448 1.00 0.00 C +HETATM 525 X122 SDP D 1 3.613 -6.608 -2.906 1.00 0.00 H +HETATM 526 X123 SDP D 1 3.768 -8.236 -3.407 1.00 0.00 H +HETATM 527 X124 SDP D 1 2.758 -7.116 -4.924 1.00 0.00 C +HETATM 528 X125 SDP D 1 2.822 -8.017 -5.638 1.00 0.00 H +HETATM 529 X126 SDP D 1 2.450 -5.953 -5.438 1.00 0.00 C +HETATM 530 X127 SDP D 1 2.112 -5.899 -6.438 1.00 0.00 H +HETATM 531 X128 SDP D 1 2.345 -4.706 -4.679 1.00 0.00 C +HETATM 532 X129 SDP D 1 3.015 -4.776 -3.870 1.00 0.00 H +HETATM 533 X130 SDP D 1 1.308 -4.557 -4.299 1.00 0.00 H +HETATM 534 X131 SDP D 1 2.818 -3.479 -5.483 1.00 0.00 C +HETATM 535 X132 SDP D 1 2.962 -2.647 -4.788 1.00 0.00 H +HETATM 536 X133 SDP D 1 2.142 -3.264 -6.282 1.00 0.00 H +HETATM 537 X134 SDP D 1 3.751 -3.612 -6.021 1.00 0.00 H +TER 538 SDP D 1 +HETATM 539 X000 SDP E 1 5.082 7.217 -3.854 1.00 0.00 C +HETATM 540 X001 SDP E 1 4.871 7.687 -2.930 1.00 0.00 H +HETATM 541 X002 SDP E 1 4.301 6.511 -3.950 1.00 0.00 H +HETATM 542 X003 SDP E 1 5.206 7.885 -4.737 1.00 0.00 H +HETATM 543 X004 SDP E 1 6.347 6.368 -3.796 1.00 0.00 C +HETATM 544 X005 SDP E 1 6.160 5.748 -2.969 1.00 0.00 H +HETATM 545 X006 SDP E 1 7.243 6.906 -3.731 1.00 0.00 H +HETATM 546 X007 SDP E 1 6.497 5.410 -4.979 1.00 0.00 C +HETATM 547 X008 SDP E 1 6.621 5.967 -5.868 1.00 0.00 H +HETATM 548 X009 SDP E 1 5.619 4.807 -5.083 1.00 0.00 H +HETATM 549 X010 SDP E 1 7.738 4.489 -4.836 1.00 0.00 C +HETATM 550 X011 SDP E 1 7.628 3.820 -3.995 1.00 0.00 H +HETATM 551 X012 SDP E 1 8.638 5.029 -4.654 1.00 0.00 H +HETATM 552 X013 SDP E 1 7.976 3.516 -5.954 1.00 0.00 C +HETATM 553 X014 SDP E 1 8.306 3.991 -6.910 1.00 0.00 H +HETATM 554 X015 SDP E 1 7.021 3.076 -6.246 1.00 0.00 H +HETATM 555 X016 SDP E 1 8.875 2.341 -5.685 1.00 0.00 C +HETATM 556 X017 SDP E 1 9.789 2.710 -5.264 1.00 0.00 H +HETATM 557 X018 SDP E 1 9.072 1.928 -6.681 1.00 0.00 H +HETATM 558 X019 SDP E 1 8.330 1.156 -4.842 1.00 0.00 C +HETATM 559 X020 SDP E 1 8.847 0.259 -5.111 1.00 0.00 H +HETATM 560 X021 SDP E 1 7.288 0.904 -5.260 1.00 0.00 H +HETATM 561 X022 SDP E 1 8.538 1.206 -3.334 1.00 0.00 C +HETATM 562 X023 SDP E 1 9.190 2.063 -3.065 1.00 0.00 H +HETATM 563 X024 SDP E 1 9.036 0.310 -3.022 1.00 0.00 H +HETATM 564 X025 SDP E 1 7.266 1.419 -2.551 1.00 0.00 C +HETATM 565 X026 SDP E 1 6.777 0.467 -2.540 1.00 0.00 H 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+HETATM 584 X045 SDP E 1 7.374 1.224 1.645 1.00 0.00 H +HETATM 585 X046 SDP E 1 8.078 0.941 3.648 1.00 0.00 C +HETATM 586 X047 SDP E 1 7.110 0.870 4.153 1.00 0.00 H +HETATM 587 X048 SDP E 1 8.587 1.601 4.297 1.00 0.00 H +HETATM 588 X049 SDP E 1 8.940 -0.327 3.553 1.00 0.00 C +HETATM 589 X050 SDP E 1 8.449 -0.942 2.778 1.00 0.00 H +HETATM 590 X051 SDP E 1 9.964 -0.190 3.194 1.00 0.00 H +HETATM 591 X052 SDP E 1 8.957 -1.302 4.740 1.00 0.00 C +HETATM 592 X053 SDP E 1 9.561 -2.343 4.705 1.00 0.00 O +HETATM 593 X054 SDP E 1 8.170 -0.867 5.720 1.00 0.00 O +HETATM 594 X055 SDP E 1 7.492 -1.771 6.599 1.00 0.00 C +HETATM 595 X056 SDP E 1 7.155 -1.143 7.466 1.00 0.00 H +HETATM 596 X057 SDP E 1 8.207 -2.470 7.035 1.00 0.00 H +HETATM 597 X058 SDP E 1 6.387 -2.502 5.772 1.00 0.00 C +HETATM 598 X059 SDP E 1 6.871 -3.457 5.448 1.00 0.00 H +HETATM 599 X060 SDP E 1 4.964 -2.805 6.490 1.00 0.00 C +HETATM 600 X061 SDP E 1 4.777 -3.852 6.484 1.00 0.00 H +HETATM 601 X062 SDP E 1 4.166 -2.276 5.973 1.00 0.00 H +HETATM 602 X063 SDP E 1 4.980 -2.367 7.878 1.00 0.00 O +HETATM 603 X064 SDP E 1 3.697 -2.031 8.777 1.00 0.00 P +HETATM 604 X065 SDP E 1 3.123 -3.443 9.430 1.00 0.00 O +HETATM 605 X066 SDP E 1 2.780 -4.616 8.683 1.00 0.00 C +HETATM 606 X067 SDP E 1 3.667 -4.979 8.185 1.00 0.00 H +HETATM 607 X068 SDP E 1 2.398 -5.338 9.428 1.00 0.00 H +HETATM 608 X069 SDP E 1 1.541 -4.309 7.760 1.00 0.00 C +HETATM 609 X070 SDP E 1 1.848 -3.846 6.798 1.00 0.00 H +HETATM 610 X071 SDP E 1 0.636 -3.299 8.383 1.00 0.00 N +HETATM 611 X072 SDP E 1 0.118 -3.659 9.229 1.00 0.00 H +HETATM 612 X073 SDP E 1 1.249 -2.433 8.562 1.00 0.00 H +HETATM 613 X074 SDP E 1 0.020 -2.980 7.674 1.00 0.00 H +HETATM 614 X075 SDP E 1 0.920 -5.596 7.387 1.00 0.00 C +HETATM 615 X076 SDP E 1 2.600 -1.583 7.906 1.00 0.00 O +HETATM 616 X077 SDP E 1 4.066 -1.104 9.845 1.00 0.00 O +HETATM 617 X078 SDP E 1 6.208 -1.845 4.548 1.00 0.00 O +HETATM 618 X079 SDP E 1 5.712 -2.511 3.452 1.00 0.00 C +HETATM 619 X080 SDP E 1 5.291 -3.660 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SDP E 1 7.848 -5.176 3.004 1.00 0.00 H +HETATM 638 X099 SDP E 1 9.336 -4.363 1.677 1.00 0.00 C +HETATM 639 X100 SDP E 1 10.091 -4.903 2.197 1.00 0.00 H +HETATM 640 X101 SDP E 1 9.280 -3.403 2.260 1.00 0.00 H +HETATM 641 X102 SDP E 1 9.767 -4.160 0.325 1.00 0.00 C +HETATM 642 X103 SDP E 1 10.189 -5.024 -0.107 1.00 0.00 H +HETATM 643 X104 SDP E 1 9.808 -3.052 -0.441 1.00 0.00 C +HETATM 644 X105 SDP E 1 10.238 -3.047 -1.429 1.00 0.00 H +HETATM 645 X106 SDP E 1 9.365 -1.611 -0.107 1.00 0.00 C +HETATM 646 X107 SDP E 1 10.095 -0.852 -0.544 1.00 0.00 H +HETATM 647 X108 SDP E 1 9.424 -1.439 0.923 1.00 0.00 H +HETATM 648 X109 SDP E 1 8.030 -1.324 -0.667 1.00 0.00 C +HETATM 649 X110 SDP E 1 8.099 -0.895 -1.642 1.00 0.00 H +HETATM 650 X111 SDP E 1 6.875 -1.612 -0.083 1.00 0.00 C +HETATM 651 X112 SDP E 1 6.010 -1.373 -0.638 1.00 0.00 H +HETATM 652 X113 SDP E 1 6.524 -2.298 1.178 1.00 0.00 C +HETATM 653 X114 SDP E 1 7.489 -2.617 1.555 1.00 0.00 H +HETATM 654 X115 SDP E 1 6.051 -3.181 0.901 1.00 0.00 H +HETATM 655 X116 SDP E 1 5.820 -1.578 2.254 1.00 0.00 C +HETATM 656 X117 SDP E 1 6.198 -0.552 2.380 1.00 0.00 H +HETATM 657 X118 SDP E 1 4.797 -1.430 1.892 1.00 0.00 H +HETATM 658 X119 SDP E 1 6.100 -4.290 -4.237 1.00 0.00 C +HETATM 659 X120 SDP E 1 5.291 -3.826 -4.730 1.00 0.00 H +HETATM 660 X121 SDP E 1 7.113 -3.310 -3.703 1.00 0.00 C +HETATM 661 X122 SDP E 1 6.540 -2.382 -3.443 1.00 0.00 H +HETATM 662 X123 SDP E 1 7.598 -3.576 -2.758 1.00 0.00 H +HETATM 663 X124 SDP E 1 8.152 -2.813 -4.591 1.00 0.00 C +HETATM 664 X125 SDP E 1 9.144 -2.726 -4.237 1.00 0.00 H +HETATM 665 X126 SDP E 1 7.892 -2.242 -5.773 1.00 0.00 C +HETATM 666 X127 SDP E 1 8.708 -1.798 -6.363 1.00 0.00 H +HETATM 667 X128 SDP E 1 6.537 -2.065 -6.326 1.00 0.00 C +HETATM 668 X129 SDP E 1 5.810 -2.140 -5.510 1.00 0.00 H +HETATM 669 X130 SDP E 1 6.463 -1.032 -6.664 1.00 0.00 H +HETATM 670 X131 SDP E 1 6.133 -3.049 -7.454 1.00 0.00 C +HETATM 671 X132 SDP E 1 5.080 -2.994 -7.720 1.00 0.00 H +HETATM 672 X133 SDP E 1 6.248 -4.072 -7.175 1.00 0.00 H +HETATM 673 X134 SDP E 1 6.742 -2.818 -8.368 1.00 0.00 H +TER 674 SDP E 1 +ENDMDL +MODEL 3 +HETATM 1 X000 SDP A 1 0.154 8.204 2.420 1.00 0.00 C +HETATM 2 X001 SDP A 1 0.593 8.268 1.410 1.00 0.00 H +HETATM 3 X002 SDP A 1 0.377 7.253 2.800 1.00 0.00 H +HETATM 4 X003 SDP A 1 0.753 8.846 3.012 1.00 0.00 H +HETATM 5 X004 SDP A 1 -1.247 8.611 2.375 1.00 0.00 C +HETATM 6 X005 SDP A 1 -1.403 9.537 1.845 1.00 0.00 H +HETATM 7 X006 SDP A 1 -1.681 8.841 3.326 1.00 0.00 H +HETATM 8 X007 SDP A 1 -2.165 7.568 1.685 1.00 0.00 C +HETATM 9 X008 SDP A 1 -2.192 6.562 2.166 1.00 0.00 H +HETATM 10 X009 SDP A 1 -1.539 7.393 0.793 1.00 0.00 H +HETATM 11 X010 SDP A 1 -3.525 8.132 1.257 1.00 0.00 C +HETATM 12 X011 SDP A 1 -3.263 9.129 0.711 1.00 0.00 H +HETATM 13 X012 SDP A 1 -4.166 8.328 2.094 1.00 0.00 H +HETATM 14 X013 SDP A 1 -4.306 7.354 0.201 1.00 0.00 C +HETATM 15 X014 SDP A 1 -5.260 7.746 0.128 1.00 0.00 H +HETATM 16 X015 SDP A 1 -4.337 6.366 0.567 1.00 0.00 H +HETATM 17 X016 SDP A 1 -3.697 7.274 -1.211 1.00 0.00 C +HETATM 18 X017 SDP A 1 -2.642 6.987 -1.246 1.00 0.00 H +HETATM 19 X018 SDP A 1 -3.721 8.265 -1.778 1.00 0.00 H +HETATM 20 X019 SDP A 1 -4.493 6.447 -2.244 1.00 0.00 C +HETATM 21 X020 SDP A 1 -5.557 6.612 -2.132 1.00 0.00 H +HETATM 22 X021 SDP A 1 -4.428 5.356 -2.033 1.00 0.00 H +HETATM 23 X022 SDP A 1 -3.929 6.709 -3.707 1.00 0.00 C +HETATM 24 X023 SDP A 1 -2.876 6.964 -3.790 1.00 0.00 H +HETATM 25 X024 SDP A 1 -4.300 7.649 -4.020 1.00 0.00 H +HETATM 26 X025 SDP A 1 -4.256 5.588 -4.704 1.00 0.00 C +HETATM 27 X026 SDP A 1 -4.310 6.047 -5.660 1.00 0.00 H +HETATM 28 X027 SDP A 1 -5.169 5.189 -4.446 1.00 0.00 H +HETATM 29 X028 SDP A 1 -3.249 4.494 -4.915 1.00 0.00 C +HETATM 30 X029 SDP A 1 -2.346 5.046 -5.022 1.00 0.00 H +HETATM 31 X030 SDP A 1 -3.257 4.043 -5.894 1.00 0.00 H +HETATM 32 X031 SDP A 1 -3.210 3.445 -3.798 1.00 0.00 C +HETATM 33 X032 SDP A 1 -2.951 3.971 -2.827 1.00 0.00 H +HETATM 34 X033 SDP A 1 -2.342 2.789 -3.928 1.00 0.00 H 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-6.938 1.00 0.00 H +HETATM 53 X052 SDP A 1 -7.034 1.738 -7.119 1.00 0.00 C +HETATM 54 X053 SDP A 1 -6.177 2.515 -7.619 1.00 0.00 O +HETATM 55 X054 SDP A 1 -7.876 2.102 -6.174 1.00 0.00 O +HETATM 56 X055 SDP A 1 -7.837 3.377 -5.541 1.00 0.00 C +HETATM 57 X056 SDP A 1 -8.085 4.079 -6.357 1.00 0.00 H +HETATM 58 X057 SDP A 1 -6.766 3.578 -5.269 1.00 0.00 H +HETATM 59 X058 SDP A 1 -8.715 3.446 -4.264 1.00 0.00 C +HETATM 60 X059 SDP A 1 -9.782 3.517 -4.513 1.00 0.00 H +HETATM 61 X060 SDP A 1 -8.307 4.651 -3.459 1.00 0.00 C +HETATM 62 X061 SDP A 1 -7.260 4.737 -3.438 1.00 0.00 H +HETATM 63 X062 SDP A 1 -8.581 4.561 -2.454 1.00 0.00 H +HETATM 64 X063 SDP A 1 -8.935 5.877 -3.893 1.00 0.00 O +HETATM 65 X064 SDP A 1 -8.167 6.939 -4.861 1.00 0.00 P +HETATM 66 X065 SDP A 1 -6.947 7.263 -3.968 1.00 0.00 O +HETATM 67 X066 SDP A 1 -7.382 8.153 -3.866 1.00 0.00 H +HETATM 68 X067 SDP A 1 -7.813 6.334 -6.140 1.00 0.00 O +HETATM 69 X068 SDP A 1 -8.790 8.247 -4.772 1.00 0.00 O +HETATM 70 X069 SDP A 1 -8.581 2.283 -3.358 1.00 0.00 O +HETATM 71 X070 SDP A 1 -9.192 1.125 -3.713 1.00 0.00 C +HETATM 72 X071 SDP A 1 -9.975 0.909 -4.641 1.00 0.00 O +HETATM 73 X072 SDP A 1 -4.965 6.918 4.878 1.00 0.00 C +HETATM 74 X073 SDP A 1 -5.868 7.409 5.269 1.00 0.00 H +HETATM 75 X074 SDP A 1 -5.211 6.086 3.676 1.00 0.00 C +HETATM 76 X075 SDP A 1 -4.338 5.530 3.314 1.00 0.00 H +HETATM 77 X076 SDP A 1 -5.590 6.715 2.895 1.00 0.00 H +HETATM 78 X077 SDP A 1 -6.254 5.054 4.044 1.00 0.00 C +HETATM 79 X078 SDP A 1 -6.101 4.629 5.027 1.00 0.00 H +HETATM 80 X079 SDP A 1 -7.188 4.629 3.266 1.00 0.00 C +HETATM 81 X080 SDP A 1 -7.721 3.744 3.637 1.00 0.00 H +HETATM 82 X081 SDP A 1 -7.532 5.044 1.888 1.00 0.00 C +HETATM 83 X082 SDP A 1 -7.615 6.154 1.797 1.00 0.00 H +HETATM 84 X083 SDP A 1 -8.547 4.790 1.675 1.00 0.00 H +HETATM 85 X084 SDP A 1 -6.665 4.433 0.850 1.00 0.00 C +HETATM 86 X085 SDP A 1 -5.780 5.030 0.678 1.00 0.00 H +HETATM 87 X086 SDP A 1 -6.977 3.335 0.123 1.00 0.00 C +HETATM 88 X087 SDP A 1 -6.271 2.977 -0.656 1.00 0.00 H +HETATM 89 X088 SDP A 1 -8.268 2.570 0.294 1.00 0.00 C +HETATM 90 X089 SDP A 1 -8.470 1.866 -0.521 1.00 0.00 H +HETATM 91 X090 SDP A 1 -9.102 3.301 0.341 1.00 0.00 H +HETATM 92 X091 SDP A 1 -8.307 1.755 1.544 1.00 0.00 C +HETATM 93 X092 SDP A 1 -7.623 2.108 2.311 1.00 0.00 H +HETATM 94 X093 SDP A 1 -9.000 0.672 1.895 1.00 0.00 C +HETATM 95 X094 SDP A 1 -8.765 0.319 2.872 1.00 0.00 H +HETATM 96 X095 SDP A 1 -10.064 0.021 1.128 1.00 0.00 C +HETATM 97 X096 SDP A 1 -10.877 -0.037 1.831 1.00 0.00 H +HETATM 98 X097 SDP A 1 -9.779 -1.001 0.825 1.00 0.00 H +HETATM 99 X098 SDP A 1 -10.644 0.847 0.021 1.00 0.00 C +HETATM 100 X099 SDP A 1 -11.111 1.730 0.399 1.00 0.00 H +HETATM 101 X100 SDP A 1 -10.761 0.552 -1.316 1.00 0.00 C +HETATM 102 X101 SDP A 1 -11.285 1.202 -1.940 1.00 0.00 H +HETATM 103 X102 SDP A 1 -9.994 -0.566 -2.028 1.00 0.00 C +HETATM 104 X103 SDP A 1 -10.588 -1.039 -2.811 1.00 0.00 H +HETATM 105 X104 SDP A 1 -9.707 -1.392 -1.315 1.00 0.00 H +HETATM 106 X105 SDP A 1 -8.765 0.018 -2.726 1.00 0.00 C +HETATM 107 X106 SDP A 1 -8.291 -0.812 -3.301 1.00 0.00 H +HETATM 108 X107 SDP A 1 -8.035 0.427 -1.969 1.00 0.00 H +HETATM 109 X108 SDP A 1 -3.853 7.066 5.614 1.00 0.00 C +HETATM 110 X109 SDP A 1 -3.931 7.590 6.510 1.00 0.00 H +HETATM 111 X110 SDP A 1 -2.469 6.544 5.302 1.00 0.00 C +HETATM 112 X111 SDP A 1 -2.102 7.052 4.406 1.00 0.00 H +HETATM 113 X112 SDP A 1 -1.755 6.988 5.987 1.00 0.00 H +HETATM 114 X113 SDP A 1 -2.270 5.045 5.327 1.00 0.00 C +HETATM 115 X114 SDP A 1 -2.135 4.534 4.341 1.00 0.00 H +HETATM 116 X115 SDP A 1 -2.426 4.188 6.269 1.00 0.00 C +HETATM 117 X116 SDP A 1 -2.189 3.175 5.890 1.00 0.00 H +HETATM 118 X117 SDP A 1 -2.895 4.517 7.612 1.00 0.00 C +HETATM 119 X118 SDP A 1 -2.148 4.215 8.378 1.00 0.00 H +HETATM 120 X119 SDP A 1 -2.992 5.578 7.786 1.00 0.00 H +HETATM 121 X120 SDP A 1 -4.182 3.824 7.809 1.00 0.00 C +HETATM 122 X121 SDP A 1 -4.554 3.879 8.876 1.00 0.00 H +HETATM 123 X122 SDP A 1 -4.087 2.766 7.512 1.00 0.00 H +HETATM 124 X123 SDP A 1 -4.918 4.433 7.228 1.00 0.00 H +TER 125 SDP A 1 +HETATM 126 X000 SDP B 1 3.609 5.510 -8.656 1.00 0.00 C +HETATM 127 X001 SDP B 1 3.845 6.061 -9.590 1.00 0.00 H +HETATM 128 X002 SDP B 1 3.205 4.605 -9.020 1.00 0.00 H +HETATM 129 X003 SDP B 1 4.523 5.397 -8.091 1.00 0.00 H +HETATM 130 X004 SDP B 1 2.504 6.233 -7.794 1.00 0.00 C +HETATM 131 X005 SDP B 1 1.600 6.203 -8.325 1.00 0.00 H +HETATM 132 X006 SDP B 1 2.774 7.233 -7.727 1.00 0.00 H +HETATM 133 X007 SDP B 1 2.362 5.802 -6.359 1.00 0.00 C +HETATM 134 X008 SDP B 1 3.313 6.029 -5.897 1.00 0.00 H +HETATM 135 X009 SDP B 1 2.278 4.679 -6.253 1.00 0.00 H +HETATM 136 X010 SDP B 1 1.305 6.529 -5.608 1.00 0.00 C +HETATM 137 X011 SDP B 1 0.215 6.188 -5.952 1.00 0.00 H +HETATM 138 X012 SDP B 1 1.346 7.541 -5.955 1.00 0.00 H +HETATM 139 X013 SDP B 1 1.398 6.486 -4.115 1.00 0.00 C +HETATM 140 X014 SDP B 1 2.281 6.981 -3.709 1.00 0.00 H +HETATM 141 X015 SDP B 1 1.453 5.429 -3.799 1.00 0.00 H +HETATM 142 X016 SDP B 1 0.196 7.083 -3.356 1.00 0.00 C +HETATM 143 X017 SDP B 1 -0.742 6.790 -3.827 1.00 0.00 H +HETATM 144 X018 SDP B 1 0.147 8.211 -3.334 1.00 0.00 H +HETATM 145 X019 SDP B 1 0.166 6.618 -1.898 1.00 0.00 C +HETATM 146 X020 SDP B 1 -0.494 7.424 -1.417 1.00 0.00 H +HETATM 147 X021 SDP B 1 1.131 6.718 -1.431 1.00 0.00 H +HETATM 148 X022 SDP B 1 -0.322 5.194 -1.620 1.00 0.00 C +HETATM 149 X023 SDP B 1 0.165 4.470 -2.355 1.00 0.00 H +HETATM 150 X024 SDP B 1 -1.303 5.256 -2.004 1.00 0.00 H +HETATM 151 X025 SDP B 1 -0.319 4.710 -0.218 1.00 0.00 C +HETATM 152 X026 SDP B 1 -0.987 5.209 0.453 1.00 0.00 H +HETATM 153 X027 SDP B 1 0.630 4.873 0.285 1.00 0.00 H +HETATM 154 X028 SDP B 1 -0.622 3.235 -0.015 1.00 0.00 C +HETATM 155 X029 SDP B 1 -0.493 3.088 1.057 1.00 0.00 H +HETATM 156 X030 SDP B 1 0.176 2.645 -0.470 1.00 0.00 H +HETATM 157 X031 SDP B 1 -1.916 2.695 -0.583 1.00 0.00 C +HETATM 158 X032 SDP B 1 -1.951 1.630 -0.393 1.00 0.00 H +HETATM 159 X033 SDP B 1 -1.844 2.778 -1.651 1.00 0.00 H +HETATM 160 X034 SDP B 1 -3.081 3.530 -0.022 1.00 0.00 C +HETATM 161 X035 SDP B 1 -3.983 3.268 -0.596 1.00 0.00 H +HETATM 162 X036 SDP B 1 -3.032 4.581 -0.385 1.00 0.00 H +HETATM 163 X037 SDP B 1 -3.424 3.612 1.446 1.00 0.00 C +HETATM 164 X038 SDP B 1 -4.151 4.387 1.565 1.00 0.00 H +HETATM 165 X039 SDP B 1 -2.541 3.881 2.061 1.00 0.00 H +HETATM 166 X040 SDP B 1 -3.926 2.334 2.151 1.00 0.00 C +HETATM 167 X041 SDP B 1 -3.244 1.518 1.962 1.00 0.00 H +HETATM 168 X042 SDP B 1 -4.939 2.101 1.719 1.00 0.00 H +HETATM 169 X043 SDP B 1 -4.027 2.446 3.655 1.00 0.00 C +HETATM 170 X044 SDP B 1 -4.523 3.339 3.997 1.00 0.00 H +HETATM 171 X045 SDP B 1 -3.094 2.575 4.204 1.00 0.00 H +HETATM 172 X046 SDP B 1 -4.753 1.327 4.454 1.00 0.00 C +HETATM 173 X047 SDP B 1 -4.598 1.612 5.499 1.00 0.00 H +HETATM 174 X048 SDP B 1 -4.201 0.413 4.381 1.00 0.00 H +HETATM 175 X049 SDP B 1 -6.236 1.162 4.227 1.00 0.00 C +HETATM 176 X050 SDP B 1 -6.620 2.174 4.411 1.00 0.00 H +HETATM 177 X051 SDP B 1 -6.356 0.979 3.143 1.00 0.00 H +HETATM 178 X052 SDP B 1 -7.016 0.146 5.094 1.00 0.00 C +HETATM 179 X053 SDP B 1 -7.721 0.534 5.938 1.00 0.00 O +HETATM 180 X054 SDP B 1 -6.802 -1.120 4.881 1.00 0.00 O +HETATM 181 X055 SDP B 1 -5.993 -1.685 3.832 1.00 0.00 C +HETATM 182 X056 SDP B 1 -5.595 -2.536 4.309 1.00 0.00 H +HETATM 183 X057 SDP B 1 -5.112 -1.060 3.586 1.00 0.00 H +HETATM 184 X058 SDP B 1 -6.774 -1.938 2.569 1.00 0.00 C +HETATM 185 X059 SDP B 1 -7.811 -1.655 2.833 1.00 0.00 H +HETATM 186 X060 SDP B 1 -6.634 -3.463 2.168 1.00 0.00 C +HETATM 187 X061 SDP B 1 -5.587 -3.772 2.091 1.00 0.00 H +HETATM 188 X062 SDP B 1 -7.188 -3.699 1.217 1.00 0.00 H +HETATM 189 X063 SDP B 1 -7.248 -4.337 3.128 1.00 0.00 O +HETATM 190 X064 SDP B 1 -6.350 -5.132 4.193 1.00 0.00 P +HETATM 191 X065 SDP B 1 -6.670 -4.318 5.536 1.00 0.00 O +HETATM 192 X066 SDP B 1 -6.132 -4.750 6.759 1.00 0.00 C +HETATM 193 X067 SDP B 1 -6.530 -5.810 6.906 1.00 0.00 H +HETATM 194 X068 SDP B 1 -6.424 -4.072 7.520 1.00 0.00 H +HETATM 195 X069 SDP B 1 -4.609 -4.933 6.810 1.00 0.00 C +HETATM 196 X070 SDP B 1 -4.169 -5.537 5.997 1.00 0.00 H +HETATM 197 X071 SDP B 1 -4.343 -5.417 7.733 1.00 0.00 H +HETATM 198 X072 SDP B 1 -3.823 -3.650 6.846 1.00 0.00 N +HETATM 199 X073 SDP B 1 -3.097 -3.432 5.586 1.00 0.00 C +HETATM 200 X074 SDP B 1 -3.879 -3.572 4.794 1.00 0.00 H +HETATM 201 X075 SDP B 1 -2.360 -4.186 5.456 1.00 0.00 H +HETATM 202 X076 SDP B 1 -2.711 -2.476 5.561 1.00 0.00 H +HETATM 203 X077 SDP B 1 -4.574 -2.404 7.114 1.00 0.00 C +HETATM 204 X078 SDP B 1 -4.039 -1.593 6.731 1.00 0.00 H +HETATM 205 X079 SDP B 1 -4.708 -2.273 8.196 1.00 0.00 H +HETATM 206 X080 SDP B 1 -5.477 -2.454 6.489 1.00 0.00 H +HETATM 207 X081 SDP B 1 -2.760 -3.886 7.859 1.00 0.00 C +HETATM 208 X082 SDP B 1 -2.226 -2.942 8.112 1.00 0.00 H +HETATM 209 X083 SDP B 1 -2.102 -4.606 7.417 1.00 0.00 H +HETATM 210 X084 SDP B 1 -3.186 -4.300 8.775 1.00 0.00 H +HETATM 211 X085 SDP B 1 -4.926 -5.021 3.905 1.00 0.00 O +HETATM 212 X086 SDP B 1 -7.007 -6.442 4.329 1.00 0.00 O +HETATM 213 X087 SDP B 1 -6.122 -1.076 1.594 1.00 0.00 O +HETATM 214 X088 SDP B 1 -6.511 -1.053 0.345 1.00 0.00 C +HETATM 215 X089 SDP B 1 -7.327 -1.834 -0.154 1.00 0.00 O +HETATM 216 X090 SDP B 1 -6.409 -6.529 -5.338 1.00 0.00 C +HETATM 217 X091 SDP B 1 -7.459 -6.797 -5.262 1.00 0.00 H +HETATM 218 X092 SDP B 1 -5.537 -7.231 -4.362 1.00 0.00 C +HETATM 219 X093 SDP B 1 -5.077 -6.507 -3.721 1.00 0.00 H +HETATM 220 X094 SDP B 1 -4.728 -7.734 -4.861 1.00 0.00 H +HETATM 221 X095 SDP B 1 -6.339 -8.193 -3.519 1.00 0.00 C +HETATM 222 X096 SDP B 1 -6.245 -9.270 -3.759 1.00 0.00 H +HETATM 223 X097 SDP B 1 -7.011 -7.812 -2.408 1.00 0.00 C +HETATM 224 X098 SDP B 1 -7.533 -8.567 -1.829 1.00 0.00 H +HETATM 225 X099 SDP B 1 -7.315 -6.335 -1.959 1.00 0.00 C +HETATM 226 X100 SDP B 1 -8.265 -6.433 -1.497 1.00 0.00 H +HETATM 227 X101 SDP B 1 -7.334 -5.693 -2.851 1.00 0.00 H +HETATM 228 X102 SDP B 1 -6.330 -5.692 -1.055 1.00 0.00 C +HETATM 229 X103 SDP B 1 -6.135 -6.210 -0.151 1.00 0.00 H +HETATM 230 X104 SDP B 1 -5.815 -4.473 -1.135 1.00 0.00 C +HETATM 231 X105 SDP B 1 -5.169 -4.024 -0.333 1.00 0.00 H +HETATM 232 X106 SDP B 1 -6.043 -3.438 -2.228 1.00 0.00 C +HETATM 233 X107 SDP B 1 -5.846 -2.457 -1.827 1.00 0.00 H +HETATM 234 X108 SDP B 1 -7.072 -3.311 -2.589 1.00 0.00 H +HETATM 235 X109 SDP B 1 -5.125 -3.666 -3.419 1.00 0.00 C +HETATM 236 X110 SDP B 1 -5.566 -4.041 -4.260 1.00 0.00 H +HETATM 237 X111 SDP B 1 -3.884 -3.277 -3.460 1.00 0.00 C +HETATM 238 X112 SDP B 1 -3.342 -3.411 -4.390 1.00 0.00 H +HETATM 239 X113 SDP B 1 -3.005 -2.710 -2.382 1.00 0.00 C +HETATM 240 X114 SDP B 1 -1.955 -3.106 -2.391 1.00 0.00 H +HETATM 241 X115 SDP B 1 -3.408 -2.918 -1.387 1.00 0.00 H +HETATM 242 X116 SDP B 1 -2.983 -1.241 -2.541 1.00 0.00 C +HETATM 243 X117 SDP B 1 -2.467 -0.981 -3.544 1.00 0.00 H +HETATM 244 X118 SDP B 1 -3.420 -0.288 -1.691 1.00 0.00 C +HETATM 245 X119 SDP B 1 -3.256 0.753 -1.988 1.00 0.00 H +HETATM 246 X120 SDP B 1 -4.245 -0.497 -0.440 1.00 0.00 C +HETATM 247 X121 SDP B 1 -4.139 -1.580 -0.181 1.00 0.00 H +HETATM 248 X122 SDP B 1 -3.615 0.032 0.308 1.00 0.00 H +HETATM 249 X123 SDP B 1 -5.684 -0.075 -0.505 1.00 0.00 C +HETATM 250 X124 SDP B 1 -5.734 0.943 -0.129 1.00 0.00 H +HETATM 251 X125 SDP B 1 -6.019 -0.118 -1.532 1.00 0.00 H +HETATM 252 X126 SDP B 1 -6.073 -5.613 -6.248 1.00 0.00 C +HETATM 253 X127 SDP B 1 -6.897 -5.217 -6.822 1.00 0.00 H +HETATM 254 X128 SDP B 1 -4.736 -5.050 -6.576 1.00 0.00 C +HETATM 255 X129 SDP B 1 -4.875 -3.933 -6.637 1.00 0.00 H +HETATM 256 X130 SDP B 1 -4.102 -5.198 -5.734 1.00 0.00 H +HETATM 257 X131 SDP B 1 -4.129 -5.527 -7.874 1.00 0.00 C +HETATM 258 X132 SDP B 1 -4.758 -6.096 -8.532 1.00 0.00 H +HETATM 259 X133 SDP B 1 -2.873 -5.412 -8.266 1.00 0.00 C +HETATM 260 X134 SDP B 1 -2.472 -5.858 -9.233 1.00 0.00 H +HETATM 261 X135 SDP B 1 -1.854 -4.637 -7.557 1.00 0.00 C +HETATM 262 X136 SDP B 1 -1.223 -4.165 -8.241 1.00 0.00 H +HETATM 263 X137 SDP B 1 -2.379 -3.793 -7.034 1.00 0.00 H +HETATM 264 X138 SDP B 1 -1.094 -5.405 -6.505 1.00 0.00 C +HETATM 265 X139 SDP B 1 -0.196 -4.800 -6.313 1.00 0.00 H +HETATM 266 X140 SDP B 1 -0.737 -6.386 -6.841 1.00 0.00 H +HETATM 267 X141 SDP B 1 -1.536 -5.591 -5.531 1.00 0.00 H +TER 268 SDP B 1 +HETATM 269 X000 SDP C 1 0.449 3.206 -5.127 1.00 0.00 C +HETATM 270 X001 SDP C 1 1.407 3.597 -4.782 1.00 0.00 H +HETATM 271 X002 SDP C 1 0.116 2.472 -4.417 1.00 0.00 H +HETATM 272 X003 SDP C 1 -0.374 3.977 -5.000 1.00 0.00 H +HETATM 273 X004 SDP C 1 0.358 2.744 -6.548 1.00 0.00 C +HETATM 274 X005 SDP C 1 1.177 2.004 -6.769 1.00 0.00 H +HETATM 275 X006 SDP C 1 0.604 3.536 -7.227 1.00 0.00 H +HETATM 276 X007 SDP C 1 -0.973 2.279 -6.888 1.00 0.00 C +HETATM 277 X008 SDP C 1 -1.494 3.185 -6.923 1.00 0.00 H +HETATM 278 X009 SDP C 1 -1.459 1.742 -6.127 1.00 0.00 H +HETATM 279 X010 SDP C 1 -1.187 1.443 -8.180 1.00 0.00 C +HETATM 280 X011 SDP C 1 -0.321 0.841 -8.375 1.00 0.00 H +HETATM 281 X012 SDP C 1 -1.271 2.139 -9.096 1.00 0.00 H +HETATM 282 X013 SDP C 1 -2.380 0.501 -8.098 1.00 0.00 C +HETATM 283 X014 SDP C 1 -2.816 0.311 -9.026 1.00 0.00 H +HETATM 284 X015 SDP C 1 -3.275 0.945 -7.613 1.00 0.00 H +HETATM 285 X016 SDP C 1 -2.150 -0.884 -7.640 1.00 0.00 C +HETATM 286 X017 SDP C 1 -1.326 -1.386 -8.233 1.00 0.00 H +HETATM 287 X018 SDP C 1 -2.987 -1.587 -7.858 1.00 0.00 H +HETATM 288 X019 SDP C 1 -1.780 -1.132 -6.214 1.00 0.00 C +HETATM 289 X020 SDP C 1 -2.194 -2.103 -5.794 1.00 0.00 H +HETATM 290 X021 SDP C 1 -2.405 -0.471 -5.713 1.00 0.00 H +HETATM 291 X022 SDP C 1 -0.304 -0.866 -5.857 1.00 0.00 C +HETATM 292 X023 SDP C 1 0.104 -0.125 -6.412 1.00 0.00 H +HETATM 293 X024 SDP C 1 0.304 -1.754 -6.184 1.00 0.00 H +HETATM 294 X025 SDP C 1 -0.026 -0.428 -4.449 1.00 0.00 C +HETATM 295 X026 SDP C 1 -0.836 0.194 -4.099 1.00 0.00 H +HETATM 296 X027 SDP C 1 0.809 0.317 -4.556 1.00 0.00 H +HETATM 297 X028 SDP C 1 0.194 -1.537 -3.455 1.00 0.00 C +HETATM 298 X029 SDP C 1 1.121 -2.093 -3.770 1.00 0.00 H +HETATM 299 X030 SDP C 1 -0.563 -2.299 -3.662 1.00 0.00 H +HETATM 300 X031 SDP C 1 0.243 -1.006 -1.972 1.00 0.00 C +HETATM 301 X032 SDP C 1 -0.530 -0.221 -1.798 1.00 0.00 H +HETATM 302 X033 SDP C 1 1.174 -0.457 -1.763 1.00 0.00 H +HETATM 303 X034 SDP C 1 0.137 -2.112 -0.931 1.00 0.00 C +HETATM 304 X035 SDP C 1 -0.878 -2.199 -0.623 1.00 0.00 H +HETATM 305 X036 SDP C 1 0.456 -3.025 -1.443 1.00 0.00 H +HETATM 306 X037 SDP C 1 1.007 -1.907 0.343 1.00 0.00 C +HETATM 307 X038 SDP C 1 0.856 -0.938 0.886 1.00 0.00 H +HETATM 308 X039 SDP C 1 2.059 -1.949 0.034 1.00 0.00 H +HETATM 309 X040 SDP C 1 0.872 -2.940 1.383 1.00 0.00 C +HETATM 310 X041 SDP C 1 -0.141 -2.851 1.749 1.00 0.00 H +HETATM 311 X042 SDP C 1 1.001 -3.975 1.029 1.00 0.00 H +HETATM 312 X043 SDP C 1 1.823 -2.812 2.536 1.00 0.00 C +HETATM 313 X044 SDP C 1 2.858 -2.860 2.340 1.00 0.00 H +HETATM 314 X045 SDP C 1 1.718 -1.812 2.925 1.00 0.00 H +HETATM 315 X046 SDP C 1 1.453 -3.822 3.710 1.00 0.00 C +HETATM 316 X047 SDP C 1 2.191 -3.929 4.505 1.00 0.00 H +HETATM 317 X048 SDP C 1 1.282 -4.833 3.303 1.00 0.00 H 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1.00 0.00 C +HETATM 336 X067 SDP C 1 0.057 -0.165 11.332 1.00 0.00 H +HETATM 337 X068 SDP C 1 1.270 -1.369 10.772 1.00 0.00 H +HETATM 338 X069 SDP C 1 1.588 0.615 10.045 1.00 0.00 C +HETATM 339 X070 SDP C 1 2.269 0.293 9.281 1.00 0.00 H +HETATM 340 X071 SDP C 1 2.244 1.030 10.818 1.00 0.00 H +HETATM 341 X072 SDP C 1 0.793 1.817 9.473 1.00 0.00 N +HETATM 342 X073 SDP C 1 0.714 1.789 8.402 1.00 0.00 H +HETATM 343 X074 SDP C 1 1.207 2.745 9.534 1.00 0.00 H +HETATM 344 X075 SDP C 1 -0.214 1.919 9.787 1.00 0.00 H +HETATM 345 X076 SDP C 1 -1.813 0.911 9.715 1.00 0.00 O +HETATM 346 X077 SDP C 1 -2.696 -1.502 9.741 1.00 0.00 O +HETATM 347 X078 SDP C 1 -1.676 0.152 4.553 1.00 0.00 O +HETATM 348 X079 SDP C 1 -1.299 0.451 3.261 1.00 0.00 C +HETATM 349 X080 SDP C 1 -0.803 1.493 2.883 1.00 0.00 O +HETATM 350 X081 SDP C 1 -5.393 -8.602 0.838 1.00 0.00 C +HETATM 351 X082 SDP C 1 -6.475 -8.782 0.757 1.00 0.00 H +HETATM 352 X083 SDP C 1 -4.931 -8.312 2.275 1.00 0.00 C +HETATM 353 X084 SDP C 1 -5.771 -8.337 3.002 1.00 0.00 H +HETATM 354 X085 SDP C 1 -4.674 -7.243 2.271 1.00 0.00 H +HETATM 355 X086 SDP C 1 -3.846 -9.269 2.646 1.00 0.00 C +HETATM 356 X087 SDP C 1 -3.882 -10.291 2.361 1.00 0.00 H +HETATM 357 X088 SDP C 1 -2.912 -8.971 3.583 1.00 0.00 C +HETATM 358 X089 SDP C 1 -2.151 -9.712 3.770 1.00 0.00 H +HETATM 359 X090 SDP C 1 -2.653 -7.718 4.364 1.00 0.00 C +HETATM 360 X091 SDP C 1 -2.951 -7.960 5.443 1.00 0.00 H +HETATM 361 X092 SDP C 1 -3.295 -6.942 4.007 1.00 0.00 H +HETATM 362 X093 SDP C 1 -1.261 -7.273 4.386 1.00 0.00 C +HETATM 363 X094 SDP C 1 -0.880 -7.058 5.396 1.00 0.00 H +HETATM 364 X095 SDP C 1 -0.457 -7.113 3.357 1.00 0.00 C +HETATM 365 X096 SDP C 1 0.537 -6.723 3.581 1.00 0.00 H +HETATM 366 X097 SDP C 1 -0.678 -7.473 1.920 1.00 0.00 C +HETATM 367 X098 SDP C 1 -1.687 -7.798 1.809 1.00 0.00 H +HETATM 368 X099 SDP C 1 -0.126 -8.310 1.617 1.00 0.00 H +HETATM 369 X100 SDP C 1 -0.473 -6.422 0.835 1.00 0.00 C +HETATM 370 X101 SDP C 1 0.459 -6.318 0.385 1.00 0.00 H +HETATM 371 X102 SDP C 1 -1.382 -5.456 0.490 1.00 0.00 C +HETATM 372 X103 SDP C 1 -1.289 -4.827 -0.424 1.00 0.00 H +HETATM 373 X104 SDP C 1 -2.665 -5.265 1.175 1.00 0.00 C +HETATM 374 X105 SDP C 1 -3.043 -6.157 1.660 1.00 0.00 H +HETATM 375 X106 SDP C 1 -3.516 -5.119 0.509 1.00 0.00 H +HETATM 376 X107 SDP C 1 -2.724 -4.106 2.116 1.00 0.00 C +HETATM 377 X108 SDP C 1 -2.930 -4.361 3.191 1.00 0.00 H +HETATM 378 X109 SDP C 1 -2.692 -2.855 1.700 1.00 0.00 C +HETATM 379 X110 SDP C 1 -2.361 -2.635 0.699 1.00 0.00 H +HETATM 380 X111 SDP C 1 -2.664 -1.627 2.614 1.00 0.00 C +HETATM 381 X112 SDP C 1 -2.581 -1.881 3.702 1.00 0.00 H +HETATM 382 X113 SDP C 1 -3.529 -1.006 2.439 1.00 0.00 H +HETATM 383 X114 SDP C 1 -1.445 -0.733 2.328 1.00 0.00 C +HETATM 384 X115 SDP C 1 -0.523 -1.295 2.672 1.00 0.00 H +HETATM 385 X116 SDP C 1 -1.343 -0.482 1.305 1.00 0.00 H +HETATM 386 X117 SDP C 1 -4.628 -8.611 -0.229 1.00 0.00 C +HETATM 387 X118 SDP C 1 -5.260 -8.698 -1.061 1.00 0.00 H +HETATM 388 X119 SDP C 1 -3.255 -8.207 -0.534 1.00 0.00 C +HETATM 389 X120 SDP C 1 -3.320 -7.189 -0.460 1.00 0.00 H +HETATM 390 X121 SDP C 1 -2.538 -8.686 0.082 1.00 0.00 H +HETATM 391 X122 SDP C 1 -2.938 -8.542 -1.940 1.00 0.00 C +HETATM 392 X123 SDP C 1 -2.925 -9.564 -2.172 1.00 0.00 H +HETATM 393 X124 SDP C 1 -2.591 -7.689 -2.900 1.00 0.00 C +HETATM 394 X125 SDP C 1 -2.386 -8.200 -3.865 1.00 0.00 H +HETATM 395 X126 SDP C 1 -2.511 -6.202 -2.897 1.00 0.00 C +HETATM 396 X127 SDP C 1 -2.880 -5.773 -3.819 1.00 0.00 H +HETATM 397 X128 SDP C 1 -3.113 -5.842 -2.085 1.00 0.00 H +HETATM 398 X129 SDP C 1 -1.038 -5.888 -2.781 1.00 0.00 C +HETATM 399 X130 SDP C 1 -0.619 -6.209 -1.848 1.00 0.00 H +HETATM 400 X131 SDP C 1 -0.988 -4.806 -2.863 1.00 0.00 H +HETATM 401 X132 SDP C 1 -0.429 -6.213 -3.608 1.00 0.00 H +TER 402 SDP C 1 +HETATM 403 X000 SDP D 1 2.409 -1.864 -8.522 1.00 0.00 C +HETATM 404 X001 SDP D 1 2.390 -2.116 -9.580 1.00 0.00 H +HETATM 405 X002 SDP D 1 1.479 -2.185 -8.163 1.00 0.00 H +HETATM 406 X003 SDP D 1 3.061 -2.550 -8.114 1.00 0.00 H +HETATM 407 X004 SDP D 1 2.734 -0.394 -8.203 1.00 0.00 C +HETATM 408 X005 SDP D 1 1.908 0.207 -8.640 1.00 0.00 H +HETATM 409 X006 SDP D 1 3.610 -0.183 -8.820 1.00 0.00 H +HETATM 410 X007 SDP D 1 3.219 -0.172 -6.717 1.00 0.00 C +HETATM 411 X008 SDP D 1 3.649 -1.066 -6.309 1.00 0.00 H +HETATM 412 X009 SDP D 1 2.380 -0.152 -6.025 1.00 0.00 H +HETATM 413 X010 SDP D 1 4.060 1.141 -6.498 1.00 0.00 C +HETATM 414 X011 SDP D 1 3.546 2.012 -6.858 1.00 0.00 H +HETATM 415 X012 SDP D 1 4.972 1.080 -7.098 1.00 0.00 H +HETATM 416 X013 SDP D 1 4.486 1.348 -5.080 1.00 0.00 C +HETATM 417 X014 SDP D 1 5.501 1.852 -5.181 1.00 0.00 H +HETATM 418 X015 SDP D 1 4.567 0.412 -4.519 1.00 0.00 H +HETATM 419 X016 SDP D 1 3.646 2.355 -4.367 1.00 0.00 C +HETATM 420 X017 SDP D 1 2.631 1.995 -4.211 1.00 0.00 H +HETATM 421 X018 SDP D 1 3.506 3.217 -4.947 1.00 0.00 H +HETATM 422 X019 SDP D 1 4.227 2.791 -3.041 1.00 0.00 C +HETATM 423 X020 SDP D 1 5.229 3.172 -3.159 1.00 0.00 H +HETATM 424 X021 SDP D 1 4.221 1.919 -2.339 1.00 0.00 H +HETATM 425 X022 SDP D 1 3.247 3.780 -2.364 1.00 0.00 C +HETATM 426 X023 SDP D 1 2.216 3.521 -2.475 1.00 0.00 H +HETATM 427 X024 SDP D 1 3.266 4.716 -3.025 1.00 0.00 H +HETATM 428 X025 SDP D 1 3.495 4.098 -0.839 1.00 0.00 C +HETATM 429 X026 SDP D 1 4.140 3.329 -0.380 1.00 0.00 H +HETATM 430 X027 SDP D 1 2.558 4.085 -0.320 1.00 0.00 H +HETATM 431 X028 SDP D 1 4.082 5.449 -0.572 1.00 0.00 C +HETATM 432 X029 SDP D 1 3.653 6.210 -1.255 1.00 0.00 H +HETATM 433 X030 SDP D 1 5.190 5.463 -0.729 1.00 0.00 H +HETATM 434 X031 SDP D 1 3.788 6.053 0.789 1.00 0.00 C +HETATM 435 X032 SDP D 1 3.813 5.192 1.530 1.00 0.00 H +HETATM 436 X033 SDP D 1 2.748 6.437 0.734 1.00 0.00 H +HETATM 437 X034 SDP D 1 4.801 7.180 1.113 1.00 0.00 C +HETATM 438 X035 SDP D 1 4.529 7.996 0.486 1.00 0.00 H +HETATM 439 X036 SDP D 1 5.771 6.803 0.832 1.00 0.00 H +HETATM 440 X037 SDP D 1 4.902 7.637 2.575 1.00 0.00 C +HETATM 441 X038 SDP D 1 3.838 7.766 2.831 1.00 0.00 H +HETATM 442 X039 SDP D 1 5.529 8.586 2.683 1.00 0.00 H +HETATM 443 X040 SDP D 1 5.568 6.676 3.527 1.00 0.00 C +HETATM 444 X041 SDP D 1 5.496 5.685 3.048 1.00 0.00 H +HETATM 445 X042 SDP D 1 6.669 6.958 3.467 1.00 0.00 H +HETATM 446 X043 SDP D 1 5.147 6.814 4.976 1.00 0.00 C +HETATM 447 X044 SDP D 1 4.268 6.272 5.133 1.00 0.00 H +HETATM 448 X045 SDP D 1 4.930 7.814 5.309 1.00 0.00 H +HETATM 449 X046 SDP D 1 6.198 6.237 6.039 1.00 0.00 C +HETATM 450 X047 SDP D 1 5.649 5.695 6.902 1.00 0.00 H +HETATM 451 X048 SDP D 1 6.691 6.960 6.649 1.00 0.00 H +HETATM 452 X049 SDP D 1 7.202 5.205 5.530 1.00 0.00 C +HETATM 453 X050 SDP D 1 6.890 4.916 4.564 1.00 0.00 H +HETATM 454 X051 SDP D 1 8.171 5.624 5.291 1.00 0.00 H +HETATM 455 X052 SDP D 1 7.265 3.946 6.431 1.00 0.00 C +HETATM 456 X053 SDP D 1 8.181 3.724 7.256 1.00 0.00 O +HETATM 457 X054 SDP D 1 6.247 3.144 6.142 1.00 0.00 O +HETATM 458 X055 SDP D 1 6.262 1.812 6.762 1.00 0.00 C +HETATM 459 X056 SDP D 1 6.266 1.845 7.871 1.00 0.00 H +HETATM 460 X057 SDP D 1 7.131 1.300 6.318 1.00 0.00 H +HETATM 461 X058 SDP D 1 5.009 0.991 6.254 1.00 0.00 C +HETATM 462 X059 SDP D 1 5.163 -0.119 6.322 1.00 0.00 H +HETATM 463 X060 SDP D 1 3.727 1.455 7.066 1.00 0.00 C +HETATM 464 X061 SDP D 1 3.929 1.226 8.146 1.00 0.00 H +HETATM 465 X062 SDP D 1 2.869 0.843 6.811 1.00 0.00 H +HETATM 466 X063 SDP D 1 3.523 2.812 6.763 1.00 0.00 O +HETATM 467 X064 SDP D 1 2.322 3.581 7.425 1.00 0.00 P +HETATM 468 X065 SDP D 1 2.167 4.942 6.644 1.00 0.00 O +HETATM 469 X066 SDP D 1 1.492 4.923 5.358 1.00 0.00 C +HETATM 470 X067 SDP D 1 1.583 5.951 4.979 1.00 0.00 H +HETATM 471 X068 SDP D 1 0.506 4.730 5.637 1.00 0.00 H +HETATM 472 X069 SDP D 1 1.937 3.960 4.254 1.00 0.00 C +HETATM 473 X070 SDP D 1 1.789 2.894 4.440 1.00 0.00 H +HETATM 474 X071 SDP D 1 3.388 4.173 4.005 1.00 0.00 O +HETATM 475 X072 SDP D 1 3.818 4.004 4.896 1.00 0.00 H +HETATM 476 X073 SDP D 1 1.252 4.377 2.920 1.00 0.00 C +HETATM 477 X074 SDP D 1 1.549 3.700 2.170 1.00 0.00 H +HETATM 478 X075 SDP D 1 1.560 5.349 2.626 1.00 0.00 H +HETATM 479 X076 SDP D 1 2.625 3.852 8.854 1.00 0.00 O +HETATM 480 X077 SDP D 1 1.092 2.802 7.117 1.00 0.00 O +HETATM 481 X078 SDP D 1 4.943 1.320 4.847 1.00 0.00 O +HETATM 482 X079 SDP D 1 4.073 0.674 4.098 1.00 0.00 C +HETATM 483 X080 SDP D 1 3.590 -0.426 4.394 1.00 0.00 O +HETATM 484 X081 SDP D 1 -0.172 4.359 3.040 1.00 0.00 O +HETATM 485 X082 SDP D 1 -0.468 3.413 3.063 1.00 0.00 H +HETATM 486 X083 SDP D 1 2.069 -8.547 -1.257 1.00 0.00 C +HETATM 487 X084 SDP D 1 1.198 -8.956 -0.759 1.00 0.00 H +HETATM 488 X085 SDP D 1 3.265 -8.407 -0.303 1.00 0.00 C +HETATM 489 X086 SDP D 1 3.987 -7.657 -0.681 1.00 0.00 H +HETATM 490 X087 SDP D 1 3.767 -9.438 -0.199 1.00 0.00 H +HETATM 491 X088 SDP D 1 2.869 -7.862 0.973 1.00 0.00 C +HETATM 492 X089 SDP D 1 2.556 -8.614 1.687 1.00 0.00 H +HETATM 493 X090 SDP D 1 2.847 -6.511 1.259 1.00 0.00 C +HETATM 494 X091 SDP D 1 2.338 -6.225 2.173 1.00 0.00 H +HETATM 495 X092 SDP D 1 3.396 -5.300 0.460 1.00 0.00 C +HETATM 496 X093 SDP D 1 4.435 -5.576 0.143 1.00 0.00 H +HETATM 497 X094 SDP D 1 3.445 -4.444 1.115 1.00 0.00 H +HETATM 498 X095 SDP D 1 2.563 -4.916 -0.751 1.00 0.00 C +HETATM 499 X096 SDP D 1 1.645 -5.538 -0.918 1.00 0.00 H +HETATM 500 X097 SDP D 1 2.916 -3.944 -1.589 1.00 0.00 C +HETATM 501 X098 SDP D 1 2.283 -3.663 -2.447 1.00 0.00 H +HETATM 502 X099 SDP D 1 4.159 -3.093 -1.524 1.00 0.00 C +HETATM 503 X100 SDP D 1 5.060 -3.646 -1.848 1.00 0.00 H +HETATM 504 X101 SDP D 1 4.362 -2.795 -0.486 1.00 0.00 H +HETATM 505 X102 SDP D 1 4.174 -1.876 -2.493 1.00 0.00 C +HETATM 506 X103 SDP D 1 4.191 -2.158 -3.534 1.00 0.00 H +HETATM 507 X104 SDP D 1 3.939 -0.621 -2.080 1.00 0.00 C +HETATM 508 X105 SDP D 1 3.920 0.151 -2.833 1.00 0.00 H +HETATM 509 X106 SDP D 1 3.896 -0.097 -0.707 1.00 0.00 C +HETATM 510 X107 SDP D 1 4.897 0.363 -0.531 1.00 0.00 H +HETATM 511 X108 SDP D 1 3.848 -0.863 0.049 1.00 0.00 H +HETATM 512 X109 SDP D 1 2.858 0.987 -0.553 1.00 0.00 C +HETATM 513 X110 SDP D 1 2.485 1.393 -1.475 1.00 0.00 H +HETATM 514 X111 SDP D 1 2.385 1.338 0.607 1.00 0.00 C +HETATM 515 X112 SDP D 1 1.657 2.155 0.698 1.00 0.00 H +HETATM 516 X113 SDP D 1 2.698 0.636 1.895 1.00 0.00 C +HETATM 517 X114 SDP D 1 2.835 -0.441 1.789 1.00 0.00 H +HETATM 518 X115 SDP D 1 1.853 0.681 2.493 1.00 0.00 H +HETATM 519 X116 SDP D 1 3.913 1.229 2.659 1.00 0.00 C +HETATM 520 X117 SDP D 1 4.852 1.087 2.100 1.00 0.00 H +HETATM 521 X118 SDP D 1 3.785 2.303 2.875 1.00 0.00 H +HETATM 522 X119 SDP D 1 1.923 -8.028 -2.460 1.00 0.00 C +HETATM 523 X120 SDP D 1 0.947 -8.091 -2.973 1.00 0.00 H +HETATM 524 X121 SDP D 1 2.971 -7.438 -3.316 1.00 0.00 C +HETATM 525 X122 SDP D 1 3.282 -6.474 -2.893 1.00 0.00 H +HETATM 526 X123 SDP D 1 3.847 -8.052 -3.306 1.00 0.00 H +HETATM 527 X124 SDP D 1 2.467 -7.249 -4.706 1.00 0.00 C +HETATM 528 X125 SDP D 1 2.095 -8.196 -5.185 1.00 0.00 H +HETATM 529 X126 SDP D 1 2.240 -6.053 -5.314 1.00 0.00 C +HETATM 530 X127 SDP D 1 1.855 -6.102 -6.298 1.00 0.00 H +HETATM 531 X128 SDP D 1 2.498 -4.738 -4.721 1.00 0.00 C +HETATM 532 X129 SDP D 1 3.293 -4.704 -3.996 1.00 0.00 H +HETATM 533 X130 SDP D 1 1.629 -4.399 -4.178 1.00 0.00 H +HETATM 534 X131 SDP D 1 2.649 -3.764 -5.871 1.00 0.00 C +HETATM 535 X132 SDP D 1 2.800 -2.774 -5.465 1.00 0.00 H +HETATM 536 X133 SDP D 1 1.806 -3.804 -6.488 1.00 0.00 H +HETATM 537 X134 SDP D 1 3.488 -3.978 -6.495 1.00 0.00 H +TER 538 SDP D 1 +HETATM 539 X000 SDP E 1 5.268 7.197 -3.683 1.00 0.00 C +HETATM 540 X001 SDP E 1 5.461 7.766 -2.820 1.00 0.00 H +HETATM 541 X002 SDP E 1 4.569 6.521 -3.275 1.00 0.00 H +HETATM 542 X003 SDP E 1 4.911 7.709 -4.575 1.00 0.00 H +HETATM 543 X004 SDP E 1 6.588 6.456 -4.024 1.00 0.00 C +HETATM 544 X005 SDP E 1 7.013 5.951 -3.088 1.00 0.00 H +HETATM 545 X006 SDP E 1 7.222 7.294 -4.330 1.00 0.00 H +HETATM 546 X007 SDP E 1 6.535 5.366 -5.059 1.00 0.00 C +HETATM 547 X008 SDP E 1 6.361 5.828 -6.041 1.00 0.00 H +HETATM 548 X009 SDP E 1 5.650 4.801 -4.743 1.00 0.00 H +HETATM 549 X010 SDP E 1 7.718 4.365 -4.997 1.00 0.00 C +HETATM 550 X011 SDP E 1 7.488 3.877 -4.096 1.00 0.00 H +HETATM 551 X012 SDP E 1 8.599 4.973 -4.936 1.00 0.00 H +HETATM 552 X013 SDP E 1 7.800 3.290 -6.135 1.00 0.00 C +HETATM 553 X014 SDP E 1 7.882 3.778 -7.122 1.00 0.00 H +HETATM 554 X015 SDP E 1 6.857 2.842 -6.266 1.00 0.00 H +HETATM 555 X016 SDP E 1 8.828 2.187 -6.021 1.00 0.00 C +HETATM 556 X017 SDP E 1 9.830 2.664 -5.919 1.00 0.00 H +HETATM 557 X018 SDP E 1 8.876 1.705 -7.075 1.00 0.00 H +HETATM 558 X019 SDP E 1 8.672 1.092 -5.027 1.00 0.00 C +HETATM 559 X020 SDP E 1 9.429 0.373 -5.227 1.00 0.00 H +HETATM 560 X021 SDP E 1 7.769 0.569 -5.216 1.00 0.00 H +HETATM 561 X022 SDP E 1 8.719 1.452 -3.532 1.00 0.00 C +HETATM 562 X023 SDP E 1 9.225 2.459 -3.345 1.00 0.00 H +HETATM 563 X024 SDP E 1 9.318 0.750 -3.047 1.00 0.00 H +HETATM 564 X025 SDP E 1 7.374 1.426 -2.886 1.00 0.00 C +HETATM 565 X026 SDP E 1 6.850 0.480 -2.933 1.00 0.00 H +HETATM 566 X027 SDP E 1 6.736 2.082 -3.483 1.00 0.00 H +HETATM 567 X028 SDP E 1 7.361 1.871 -1.386 1.00 0.00 C +HETATM 568 X029 SDP E 1 8.219 1.393 -0.844 1.00 0.00 H +HETATM 569 X030 SDP E 1 6.476 1.590 -0.769 1.00 0.00 H +HETATM 570 X031 SDP E 1 7.369 3.352 -1.258 1.00 0.00 C +HETATM 571 X032 SDP E 1 6.350 3.748 -1.366 1.00 0.00 H +HETATM 572 X033 SDP E 1 7.989 3.786 -1.939 1.00 0.00 H +HETATM 573 X034 SDP E 1 7.935 3.745 0.176 1.00 0.00 C +HETATM 574 X035 SDP E 1 8.222 4.856 0.263 1.00 0.00 H +HETATM 575 X036 SDP E 1 8.797 3.217 0.439 1.00 0.00 H +HETATM 576 X037 SDP E 1 6.926 3.533 1.302 1.00 0.00 C +HETATM 577 X038 SDP E 1 6.258 2.754 0.903 1.00 0.00 H +HETATM 578 X039 SDP E 1 6.253 4.400 1.378 1.00 0.00 H +HETATM 579 X040 SDP E 1 7.431 2.937 2.555 1.00 0.00 C +HETATM 580 X041 SDP E 1 8.164 3.618 2.985 1.00 0.00 H +HETATM 581 X042 SDP E 1 6.641 2.730 3.262 1.00 0.00 H +HETATM 582 X043 SDP E 1 8.162 1.614 2.401 1.00 0.00 C +HETATM 583 X044 SDP E 1 9.019 1.800 1.836 1.00 0.00 H +HETATM 584 X045 SDP E 1 7.609 0.831 1.899 1.00 0.00 H +HETATM 585 X046 SDP E 1 8.573 0.948 3.668 1.00 0.00 C +HETATM 586 X047 SDP E 1 7.598 0.816 4.182 1.00 0.00 H +HETATM 587 X048 SDP E 1 9.169 1.478 4.368 1.00 0.00 H +HETATM 588 X049 SDP E 1 9.008 -0.470 3.590 1.00 0.00 C +HETATM 589 X050 SDP E 1 8.412 -0.954 2.825 1.00 0.00 H +HETATM 590 X051 SDP E 1 10.072 -0.477 3.295 1.00 0.00 H +HETATM 591 X052 SDP E 1 8.788 -1.305 4.853 1.00 0.00 C +HETATM 592 X053 SDP E 1 9.355 -2.383 4.963 1.00 0.00 O +HETATM 593 X054 SDP E 1 7.888 -0.807 5.738 1.00 0.00 O +HETATM 594 X055 SDP E 1 7.138 -1.669 6.599 1.00 0.00 C +HETATM 595 X056 SDP E 1 6.630 -1.045 7.331 1.00 0.00 H +HETATM 596 X057 SDP E 1 7.876 -2.297 7.080 1.00 0.00 H +HETATM 597 X058 SDP E 1 6.171 -2.627 5.788 1.00 0.00 C +HETATM 598 X059 SDP E 1 6.678 -3.556 5.566 1.00 0.00 H +HETATM 599 X060 SDP E 1 4.818 -2.670 6.517 1.00 0.00 C +HETATM 600 X061 SDP E 1 4.324 -3.648 6.356 1.00 0.00 H +HETATM 601 X062 SDP E 1 4.145 -1.931 6.074 1.00 0.00 H +HETATM 602 X063 SDP E 1 4.970 -2.422 7.893 1.00 0.00 O +HETATM 603 X064 SDP E 1 3.692 -1.986 8.762 1.00 0.00 P +HETATM 604 X065 SDP E 1 3.247 -3.338 9.470 1.00 0.00 O +HETATM 605 X066 SDP E 1 2.935 -4.473 8.712 1.00 0.00 C +HETATM 606 X067 SDP E 1 3.737 -4.892 8.123 1.00 0.00 H +HETATM 607 X068 SDP E 1 2.818 -5.287 9.443 1.00 0.00 H +HETATM 608 X069 SDP E 1 1.620 -4.317 7.897 1.00 0.00 C +HETATM 609 X070 SDP E 1 1.810 -3.872 6.870 1.00 0.00 H +HETATM 610 X071 SDP E 1 0.726 -3.341 8.672 1.00 0.00 N +HETATM 611 X072 SDP E 1 0.469 -3.678 9.623 1.00 0.00 H +HETATM 612 X073 SDP E 1 1.266 -2.454 8.716 1.00 0.00 H +HETATM 613 X074 SDP E 1 -0.096 -3.061 8.076 1.00 0.00 H +HETATM 614 X075 SDP E 1 0.820 -5.574 7.519 1.00 0.00 C +HETATM 615 X076 SDP E 1 2.566 -1.545 7.953 1.00 0.00 O +HETATM 616 X077 SDP E 1 4.100 -1.071 9.820 1.00 0.00 O +HETATM 617 X078 SDP E 1 5.962 -1.960 4.498 1.00 0.00 O +HETATM 618 X079 SDP E 1 5.497 -2.596 3.478 1.00 0.00 C +HETATM 619 X080 SDP E 1 5.053 -3.724 3.532 1.00 0.00 O +HETATM 620 X081 SDP E 1 -0.387 -5.566 7.744 1.00 0.00 O +HETATM 621 X082 SDP E 1 1.321 -6.549 7.081 1.00 0.00 O +HETATM 622 X083 SDP E 1 6.069 -5.480 -3.990 1.00 0.00 C +HETATM 623 X084 SDP E 1 5.160 -6.055 -4.346 1.00 0.00 H +HETATM 624 X085 SDP E 1 7.229 -6.342 -3.481 1.00 0.00 C +HETATM 625 X086 SDP E 1 8.135 -5.768 -3.239 1.00 0.00 H +HETATM 626 X087 SDP E 1 7.478 -6.987 -4.311 1.00 0.00 H +HETATM 627 X088 SDP E 1 6.594 -7.145 -2.398 1.00 0.00 C +HETATM 628 X089 SDP E 1 5.996 -7.975 -2.794 1.00 0.00 H +HETATM 629 X090 SDP E 1 6.736 -6.960 -1.056 1.00 0.00 C +HETATM 630 X091 SDP E 1 6.245 -7.634 -0.327 1.00 0.00 H +HETATM 631 X092 SDP E 1 7.535 -5.822 -0.502 1.00 0.00 C +HETATM 632 X093 SDP E 1 7.009 -4.898 -0.814 1.00 0.00 H +HETATM 633 X094 SDP E 1 8.610 -5.827 -0.926 1.00 0.00 H +HETATM 634 X095 SDP E 1 7.372 -5.766 1.061 1.00 0.00 C +HETATM 635 X096 SDP E 1 6.436 -6.211 1.453 1.00 0.00 H +HETATM 636 X097 SDP E 1 8.149 -5.135 1.942 1.00 0.00 C +HETATM 637 X098 SDP E 1 7.730 -5.155 2.910 1.00 0.00 H +HETATM 638 X099 SDP E 1 9.449 -4.387 1.783 1.00 0.00 C +HETATM 639 X100 SDP E 1 10.287 -4.928 2.243 1.00 0.00 H +HETATM 640 X101 SDP E 1 9.442 -3.465 2.383 1.00 0.00 H +HETATM 641 X102 SDP E 1 9.878 -4.127 0.362 1.00 0.00 C +HETATM 642 X103 SDP E 1 10.234 -5.032 -0.117 1.00 0.00 H +HETATM 643 X104 SDP E 1 9.874 -2.975 -0.335 1.00 0.00 C +HETATM 644 X105 SDP E 1 10.199 -2.894 -1.352 1.00 0.00 H +HETATM 645 X106 SDP E 1 9.346 -1.589 0.073 1.00 0.00 C +HETATM 646 X107 SDP E 1 10.045 -0.831 -0.341 1.00 0.00 H +HETATM 647 X108 SDP E 1 9.371 -1.415 1.119 1.00 0.00 H +HETATM 648 X109 SDP E 1 7.986 -1.224 -0.468 1.00 0.00 C +HETATM 649 X110 SDP E 1 7.982 -0.740 -1.442 1.00 0.00 H +HETATM 650 X111 SDP E 1 6.826 -1.544 0.096 1.00 0.00 C +HETATM 651 X112 SDP E 1 5.989 -1.357 -0.525 1.00 0.00 H +HETATM 652 X113 SDP E 1 6.531 -2.393 1.348 1.00 0.00 C +HETATM 653 X114 SDP E 1 7.482 -2.532 1.899 1.00 0.00 H +HETATM 654 X115 SDP E 1 6.210 -3.373 1.062 1.00 0.00 H +HETATM 655 X116 SDP E 1 5.543 -1.733 2.262 1.00 0.00 C +HETATM 656 X117 SDP E 1 5.878 -0.736 2.633 1.00 0.00 H +HETATM 657 X118 SDP E 1 4.577 -1.562 1.816 1.00 0.00 H +HETATM 658 X119 SDP E 1 6.209 -4.179 -4.078 1.00 0.00 C +HETATM 659 X120 SDP E 1 5.356 -3.726 -4.537 1.00 0.00 H +HETATM 660 X121 SDP E 1 7.314 -3.310 -3.589 1.00 0.00 C +HETATM 661 X122 SDP E 1 6.828 -2.443 -3.075 1.00 0.00 H +HETATM 662 X123 SDP E 1 7.803 -3.757 -2.692 1.00 0.00 H +HETATM 663 X124 SDP E 1 8.295 -2.828 -4.654 1.00 0.00 C +HETATM 664 X125 SDP E 1 9.340 -2.849 -4.397 1.00 0.00 H +HETATM 665 X126 SDP E 1 7.959 -2.359 -5.850 1.00 0.00 C +HETATM 666 X127 SDP E 1 8.752 -1.945 -6.476 1.00 0.00 H +HETATM 667 X128 SDP E 1 6.569 -2.168 -6.315 1.00 0.00 C +HETATM 668 X129 SDP E 1 5.828 -2.111 -5.502 1.00 0.00 H +HETATM 669 X130 SDP E 1 6.571 -1.108 -6.752 1.00 0.00 H +HETATM 670 X131 SDP E 1 6.083 -3.060 -7.358 1.00 0.00 C +HETATM 671 X132 SDP E 1 5.307 -2.526 -7.926 1.00 0.00 H +HETATM 672 X133 SDP E 1 5.633 -3.972 -7.054 1.00 0.00 H +HETATM 673 X134 SDP E 1 6.913 -3.235 -8.060 1.00 0.00 H +TER 674 SDP E 1 +ENDMDL +MODEL 4 +HETATM 1 X000 SDP A 1 -0.074 7.840 2.387 1.00 0.00 C +HETATM 2 X001 SDP A 1 0.565 7.622 1.461 1.00 0.00 H +HETATM 3 X002 SDP A 1 -0.295 6.882 2.865 1.00 0.00 H +HETATM 4 X003 SDP A 1 0.485 8.505 3.118 1.00 0.00 H +HETATM 5 X004 SDP A 1 -1.408 8.502 1.958 1.00 0.00 C +HETATM 6 X005 SDP A 1 -1.174 9.273 1.223 1.00 0.00 H +HETATM 7 X006 SDP A 1 -1.890 9.098 2.778 1.00 0.00 H +HETATM 8 X007 SDP A 1 -2.420 7.589 1.282 1.00 0.00 C +HETATM 9 X008 SDP A 1 -2.643 6.611 1.702 1.00 0.00 H +HETATM 10 X009 SDP A 1 -1.991 7.343 0.338 1.00 0.00 H +HETATM 11 X010 SDP A 1 -3.791 8.202 0.894 1.00 0.00 C +HETATM 12 X011 SDP A 1 -3.615 9.246 0.518 1.00 0.00 H +HETATM 13 X012 SDP A 1 -4.259 8.306 1.808 1.00 0.00 H +HETATM 14 X013 SDP A 1 -4.544 7.298 -0.045 1.00 0.00 C +HETATM 15 X014 SDP A 1 -5.511 7.698 -0.325 1.00 0.00 H +HETATM 16 X015 SDP A 1 -4.675 6.278 0.384 1.00 0.00 H +HETATM 17 X016 SDP A 1 -3.866 7.280 -1.356 1.00 0.00 C +HETATM 18 X017 SDP A 1 -2.789 7.238 -1.433 1.00 0.00 H +HETATM 19 X018 SDP A 1 -3.946 8.369 -1.703 1.00 0.00 H +HETATM 20 X019 SDP A 1 -4.413 6.263 -2.344 1.00 0.00 C +HETATM 21 X020 SDP A 1 -5.483 6.391 -2.350 1.00 0.00 H +HETATM 22 X021 SDP A 1 -4.263 5.253 -1.902 1.00 0.00 H +HETATM 23 X022 SDP A 1 -3.826 6.403 -3.756 1.00 0.00 C +HETATM 24 X023 SDP A 1 -2.750 6.305 -3.493 1.00 0.00 H +HETATM 25 X024 SDP A 1 -3.897 7.460 -4.151 1.00 0.00 H +HETATM 26 X025 SDP A 1 -4.272 5.360 -4.774 1.00 0.00 C +HETATM 27 X026 SDP A 1 -4.349 5.893 -5.797 1.00 0.00 H +HETATM 28 X027 SDP A 1 -5.276 4.988 -4.490 1.00 0.00 H +HETATM 29 X028 SDP A 1 -3.333 4.221 -5.039 1.00 0.00 C +HETATM 30 X029 SDP A 1 -2.374 4.550 -5.347 1.00 0.00 H +HETATM 31 X030 SDP A 1 -3.651 3.706 -5.935 1.00 0.00 H +HETATM 32 X031 SDP A 1 -3.184 3.307 -3.844 1.00 0.00 C +HETATM 33 X032 SDP A 1 -3.091 3.900 -2.888 1.00 0.00 H +HETATM 34 X033 SDP A 1 -2.192 2.852 -3.807 1.00 0.00 H +HETATM 35 X034 SDP A 1 -4.334 2.347 -3.654 1.00 0.00 C +HETATM 36 X035 SDP A 1 -5.284 2.818 -3.519 1.00 0.00 H +HETATM 37 X036 SDP A 1 -4.245 1.905 -2.625 1.00 0.00 H +HETATM 38 X037 SDP A 1 -4.353 1.261 -4.669 1.00 0.00 C +HETATM 39 X038 SDP A 1 -3.438 0.716 -4.505 1.00 0.00 H +HETATM 40 X039 SDP A 1 -4.281 1.671 -5.686 1.00 0.00 H +HETATM 41 X040 SDP A 1 -5.402 0.158 -4.508 1.00 0.00 C +HETATM 42 X041 SDP A 1 -5.508 -0.344 -3.544 1.00 0.00 H +HETATM 43 X042 SDP A 1 -6.391 0.684 -4.511 1.00 0.00 H +HETATM 44 X043 SDP A 1 -5.346 -0.982 -5.540 1.00 0.00 C +HETATM 45 X044 SDP A 1 -5.878 -1.942 -5.299 1.00 0.00 H +HETATM 46 X045 SDP A 1 -4.368 -1.406 -5.647 1.00 0.00 H +HETATM 47 X046 SDP A 1 -5.706 -0.642 -6.973 1.00 0.00 C +HETATM 48 X047 SDP A 1 -5.767 -1.621 -7.437 1.00 0.00 H +HETATM 49 X048 SDP A 1 -4.868 -0.300 -7.472 1.00 0.00 H +HETATM 50 X049 SDP A 1 -7.037 0.068 -7.220 1.00 0.00 C +HETATM 51 X050 SDP A 1 -7.304 -0.036 -8.297 1.00 0.00 H +HETATM 52 X051 SDP A 1 -7.875 -0.160 -6.674 1.00 0.00 H +HETATM 53 X052 SDP A 1 -6.902 1.606 -7.046 1.00 0.00 C +HETATM 54 X053 SDP A 1 -6.109 2.311 -7.648 1.00 0.00 O +HETATM 55 X054 SDP A 1 -7.645 2.033 -6.057 1.00 0.00 O +HETATM 56 X055 SDP A 1 -7.591 3.392 -5.579 1.00 0.00 C +HETATM 57 X056 SDP A 1 -8.022 3.997 -6.396 1.00 0.00 H +HETATM 58 X057 SDP A 1 -6.576 3.648 -5.408 1.00 0.00 H +HETATM 59 X058 SDP A 1 -8.500 3.531 -4.340 1.00 0.00 C +HETATM 60 X059 SDP A 1 -9.516 3.835 -4.623 1.00 0.00 H +HETATM 61 X060 SDP A 1 -8.011 4.634 -3.382 1.00 0.00 C +HETATM 62 X061 SDP A 1 -7.000 4.767 -3.557 1.00 0.00 H +HETATM 63 X062 SDP A 1 -8.104 4.223 -2.325 1.00 0.00 H +HETATM 64 X063 SDP A 1 -8.734 5.849 -3.494 1.00 0.00 O +HETATM 65 X064 SDP A 1 -8.236 6.907 -4.575 1.00 0.00 P +HETATM 66 X065 SDP A 1 -6.831 7.317 -4.173 1.00 0.00 O +HETATM 67 X066 SDP A 1 -7.007 8.301 -4.384 1.00 0.00 H +HETATM 68 X067 SDP A 1 -8.148 6.392 -5.926 1.00 0.00 O +HETATM 69 X068 SDP A 1 -8.873 8.161 -4.272 1.00 0.00 O +HETATM 70 X069 SDP A 1 -8.394 2.255 -3.591 1.00 0.00 O +HETATM 71 X070 SDP A 1 -9.156 1.199 -3.836 1.00 0.00 C +HETATM 72 X071 SDP A 1 -9.980 1.217 -4.708 1.00 0.00 O +HETATM 73 X072 SDP A 1 -4.974 6.895 4.983 1.00 0.00 C +HETATM 74 X073 SDP A 1 -5.874 7.290 5.478 1.00 0.00 H +HETATM 75 X074 SDP A 1 -5.180 6.030 3.802 1.00 0.00 C +HETATM 76 X075 SDP A 1 -4.259 5.564 3.440 1.00 0.00 H +HETATM 77 X076 SDP A 1 -5.519 6.656 2.971 1.00 0.00 H +HETATM 78 X077 SDP A 1 -6.248 5.001 4.064 1.00 0.00 C +HETATM 79 X078 SDP A 1 -6.171 4.530 5.046 1.00 0.00 H +HETATM 80 X079 SDP A 1 -7.165 4.567 3.201 1.00 0.00 C +HETATM 81 X080 SDP A 1 -7.917 3.854 3.518 1.00 0.00 H +HETATM 82 X081 SDP A 1 -7.521 5.104 1.874 1.00 0.00 C +HETATM 83 X082 SDP A 1 -7.302 6.182 1.908 1.00 0.00 H +HETATM 84 X083 SDP A 1 -8.546 4.973 1.650 1.00 0.00 H +HETATM 85 X084 SDP A 1 -6.743 4.451 0.818 1.00 0.00 C +HETATM 86 X085 SDP A 1 -5.802 4.920 0.630 1.00 0.00 H +HETATM 87 X086 SDP A 1 -6.964 3.411 0.076 1.00 0.00 C +HETATM 88 X087 SDP A 1 -6.199 3.161 -0.600 1.00 0.00 H +HETATM 89 X088 SDP A 1 -8.256 2.673 0.069 1.00 0.00 C +HETATM 90 X089 SDP A 1 -8.277 1.781 -0.577 1.00 0.00 H +HETATM 91 X090 SDP A 1 -9.101 3.309 -0.078 1.00 0.00 H +HETATM 92 X091 SDP A 1 -8.400 2.028 1.427 1.00 0.00 C +HETATM 93 X092 SDP A 1 -7.832 2.547 2.188 1.00 0.00 H +HETATM 94 X093 SDP A 1 -9.105 0.950 1.753 1.00 0.00 C +HETATM 95 X094 SDP A 1 -9.054 0.728 2.801 1.00 0.00 H +HETATM 96 X095 SDP A 1 -10.171 0.224 0.963 1.00 0.00 C +HETATM 97 X096 SDP A 1 -10.928 0.043 1.666 1.00 0.00 H +HETATM 98 X097 SDP A 1 -9.921 -0.740 0.517 1.00 0.00 H +HETATM 99 X098 SDP A 1 -10.750 1.094 -0.147 1.00 0.00 C +HETATM 100 X099 SDP A 1 -11.158 2.004 0.216 1.00 0.00 H +HETATM 101 X100 SDP A 1 -10.705 0.886 -1.483 1.00 0.00 C +HETATM 102 X101 SDP A 1 -10.989 1.622 -2.141 1.00 0.00 H +HETATM 103 X102 SDP A 1 -10.226 -0.353 -2.133 1.00 0.00 C +HETATM 104 X103 SDP A 1 -10.842 -0.771 -2.902 1.00 0.00 H +HETATM 105 X104 SDP A 1 -9.892 -1.147 -1.456 1.00 0.00 H +HETATM 106 X105 SDP A 1 -9.012 0.069 -2.859 1.00 0.00 C +HETATM 107 X106 SDP A 1 -8.601 -0.806 -3.402 1.00 0.00 H +HETATM 108 X107 SDP A 1 -8.198 0.279 -2.087 1.00 0.00 H +HETATM 109 X108 SDP A 1 -3.839 7.077 5.653 1.00 0.00 C +HETATM 110 X109 SDP A 1 -3.846 7.619 6.574 1.00 0.00 H +HETATM 111 X110 SDP A 1 -2.425 6.572 5.365 1.00 0.00 C +HETATM 112 X111 SDP A 1 -2.062 7.169 4.521 1.00 0.00 H +HETATM 113 X112 SDP A 1 -1.662 6.833 6.100 1.00 0.00 H +HETATM 114 X113 SDP A 1 -2.423 5.113 5.162 1.00 0.00 C +HETATM 115 X114 SDP A 1 -2.301 4.784 4.125 1.00 0.00 H +HETATM 116 X115 SDP A 1 -2.607 4.262 6.161 1.00 0.00 C +HETATM 117 X116 SDP A 1 -2.669 3.213 5.900 1.00 0.00 H +HETATM 118 X117 SDP A 1 -2.670 4.479 7.606 1.00 0.00 C +HETATM 119 X118 SDP A 1 -1.880 3.953 8.138 1.00 0.00 H +HETATM 120 X119 SDP A 1 -2.378 5.446 7.861 1.00 0.00 H +HETATM 121 X120 SDP A 1 -4.068 4.218 8.140 1.00 0.00 C +HETATM 122 X121 SDP A 1 -4.258 4.347 9.200 1.00 0.00 H +HETATM 123 X122 SDP A 1 -4.256 3.222 7.830 1.00 0.00 H +HETATM 124 X123 SDP A 1 -4.787 4.855 7.720 1.00 0.00 H +TER 125 SDP A 1 +HETATM 126 X000 SDP B 1 3.604 5.227 -8.444 1.00 0.00 C +HETATM 127 X001 SDP B 1 3.352 5.202 -9.567 1.00 0.00 H +HETATM 128 X002 SDP B 1 3.562 4.207 -8.113 1.00 0.00 H +HETATM 129 X003 SDP B 1 4.563 5.686 -8.297 1.00 0.00 H +HETATM 130 X004 SDP B 1 2.554 5.986 -7.703 1.00 0.00 C +HETATM 131 X005 SDP B 1 1.538 5.644 -7.886 1.00 0.00 H +HETATM 132 X006 SDP B 1 2.551 6.986 -8.146 1.00 0.00 H +HETATM 133 X007 SDP B 1 2.683 6.081 -6.212 1.00 0.00 C +HETATM 134 X008 SDP B 1 3.597 6.547 -5.965 1.00 0.00 H +HETATM 135 X009 SDP B 1 2.790 5.032 -5.919 1.00 0.00 H +HETATM 136 X010 SDP B 1 1.437 6.690 -5.508 1.00 0.00 C +HETATM 137 X011 SDP B 1 0.506 6.389 -6.018 1.00 0.00 H +HETATM 138 X012 SDP B 1 1.412 7.735 -5.582 1.00 0.00 H +HETATM 139 X013 SDP B 1 1.382 6.292 -4.022 1.00 0.00 C +HETATM 140 X014 SDP B 1 2.388 6.551 -3.582 1.00 0.00 H +HETATM 141 X015 SDP B 1 1.254 5.192 -3.846 1.00 0.00 H +HETATM 142 X016 SDP B 1 0.274 6.869 -3.175 1.00 0.00 C +HETATM 143 X017 SDP B 1 -0.645 6.486 -3.585 1.00 0.00 H +HETATM 144 X018 SDP B 1 0.348 8.011 -3.185 1.00 0.00 H +HETATM 145 X019 SDP B 1 0.329 6.410 -1.664 1.00 0.00 C +HETATM 146 X020 SDP B 1 -0.470 6.883 -1.069 1.00 0.00 H +HETATM 147 X021 SDP B 1 1.211 6.680 -1.187 1.00 0.00 H +HETATM 148 X022 SDP B 1 -0.142 4.969 -1.561 1.00 0.00 C +HETATM 149 X023 SDP B 1 0.601 4.416 -2.219 1.00 0.00 H +HETATM 150 X024 SDP B 1 -1.065 4.739 -2.081 1.00 0.00 H +HETATM 151 X025 SDP B 1 -0.189 4.537 -0.156 1.00 0.00 C +HETATM 152 X026 SDP B 1 -0.910 5.177 0.346 1.00 0.00 H +HETATM 153 X027 SDP B 1 0.746 4.666 0.318 1.00 0.00 H +HETATM 154 X028 SDP B 1 -0.520 3.059 0.008 1.00 0.00 C +HETATM 155 X029 SDP B 1 -0.273 2.769 1.027 1.00 0.00 H +HETATM 156 X030 SDP B 1 0.236 2.637 -0.630 1.00 0.00 H +HETATM 157 X031 SDP B 1 -1.957 2.567 -0.345 1.00 0.00 C +HETATM 158 X032 SDP B 1 -2.148 1.561 0.174 1.00 0.00 H +HETATM 159 X033 SDP B 1 -1.968 2.403 -1.444 1.00 0.00 H +HETATM 160 X034 SDP B 1 -3.125 3.333 0.110 1.00 0.00 C +HETATM 161 X035 SDP B 1 -4.121 3.062 -0.249 1.00 0.00 H +HETATM 162 X036 SDP B 1 -2.976 4.314 -0.345 1.00 0.00 H +HETATM 163 X037 SDP B 1 -3.224 3.510 1.674 1.00 0.00 C +HETATM 164 X038 SDP B 1 -3.757 4.411 1.889 1.00 0.00 H +HETATM 165 X039 SDP B 1 -2.181 3.551 2.039 1.00 0.00 H +HETATM 166 X040 SDP B 1 -3.901 2.366 2.373 1.00 0.00 C +HETATM 167 X041 SDP B 1 -3.337 1.473 2.109 1.00 0.00 H +HETATM 168 X042 SDP B 1 -4.949 2.247 2.090 1.00 0.00 H +HETATM 169 X043 SDP B 1 -3.927 2.482 3.918 1.00 0.00 C +HETATM 170 X044 SDP B 1 -4.337 3.392 4.108 1.00 0.00 H +HETATM 171 X045 SDP B 1 -2.922 2.591 4.296 1.00 0.00 H +HETATM 172 X046 SDP B 1 -4.638 1.425 4.668 1.00 0.00 C +HETATM 173 X047 SDP B 1 -4.738 1.667 5.760 1.00 0.00 H +HETATM 174 X048 SDP B 1 -3.931 0.563 4.608 1.00 0.00 H +HETATM 175 X049 SDP B 1 -6.028 1.214 4.079 1.00 0.00 C +HETATM 176 X050 SDP B 1 -6.581 2.118 4.065 1.00 0.00 H +HETATM 177 X051 SDP B 1 -6.021 0.889 3.046 1.00 0.00 H +HETATM 178 X052 SDP B 1 -6.864 0.310 4.960 1.00 0.00 C +HETATM 179 X053 SDP B 1 -7.387 0.799 5.923 1.00 0.00 O +HETATM 180 X054 SDP B 1 -6.704 -0.985 4.762 1.00 0.00 O +HETATM 181 X055 SDP B 1 -5.832 -1.643 3.790 1.00 0.00 C +HETATM 182 X056 SDP B 1 -5.394 -2.497 4.250 1.00 0.00 H +HETATM 183 X057 SDP B 1 -5.009 -0.942 3.530 1.00 0.00 H +HETATM 184 X058 SDP B 1 -6.672 -2.040 2.554 1.00 0.00 C +HETATM 185 X059 SDP B 1 -7.731 -1.753 2.732 1.00 0.00 H +HETATM 186 X060 SDP B 1 -6.608 -3.554 2.126 1.00 0.00 C +HETATM 187 X061 SDP B 1 -5.585 -3.875 2.000 1.00 0.00 H +HETATM 188 X062 SDP B 1 -7.113 -3.695 1.131 1.00 0.00 H +HETATM 189 X063 SDP B 1 -7.275 -4.349 3.124 1.00 0.00 O +HETATM 190 X064 SDP B 1 -6.464 -5.210 4.300 1.00 0.00 P +HETATM 191 X065 SDP B 1 -6.490 -4.104 5.455 1.00 0.00 O +HETATM 192 X066 SDP B 1 -6.474 -4.460 6.796 1.00 0.00 C +HETATM 193 X067 SDP B 1 -7.086 -5.323 7.075 1.00 0.00 H +HETATM 194 X068 SDP B 1 -6.965 -3.725 7.373 1.00 0.00 H +HETATM 195 X069 SDP B 1 -4.970 -4.687 7.113 1.00 0.00 C +HETATM 196 X070 SDP B 1 -4.638 -5.524 6.499 1.00 0.00 H +HETATM 197 X071 SDP B 1 -4.929 -4.944 8.113 1.00 0.00 H +HETATM 198 X072 SDP B 1 -3.914 -3.570 6.974 1.00 0.00 N +HETATM 199 X073 SDP B 1 -3.137 -3.703 5.740 1.00 0.00 C +HETATM 200 X074 SDP B 1 -3.899 -3.697 4.894 1.00 0.00 H +HETATM 201 X075 SDP B 1 -2.564 -4.651 5.790 1.00 0.00 H +HETATM 202 X076 SDP B 1 -2.538 -2.891 5.589 1.00 0.00 H +HETATM 203 X077 SDP B 1 -4.483 -2.157 7.032 1.00 0.00 C +HETATM 204 X078 SDP B 1 -3.634 -1.592 6.839 1.00 0.00 H +HETATM 205 X079 SDP B 1 -4.897 -1.991 8.052 1.00 0.00 H +HETATM 206 X080 SDP B 1 -5.369 -2.049 6.336 1.00 0.00 H +HETATM 207 X081 SDP B 1 -2.823 -3.791 7.998 1.00 0.00 C +HETATM 208 X082 SDP B 1 -2.170 -2.905 7.820 1.00 0.00 H +HETATM 209 X083 SDP B 1 -2.385 -4.725 7.912 1.00 0.00 H +HETATM 210 X084 SDP B 1 -3.241 -3.800 8.957 1.00 0.00 H +HETATM 211 X085 SDP B 1 -5.001 -5.354 4.014 1.00 0.00 O +HETATM 212 X086 SDP B 1 -7.301 -6.359 4.681 1.00 0.00 O +HETATM 213 X087 SDP B 1 -6.001 -1.231 1.509 1.00 0.00 O +HETATM 214 X088 SDP B 1 -6.607 -1.023 0.347 1.00 0.00 C +HETATM 215 X089 SDP B 1 -7.680 -1.461 0.125 1.00 0.00 O +HETATM 216 X090 SDP B 1 -6.525 -6.460 -5.446 1.00 0.00 C +HETATM 217 X091 SDP B 1 -7.601 -6.675 -5.382 1.00 0.00 H +HETATM 218 X092 SDP B 1 -5.592 -7.032 -4.393 1.00 0.00 C +HETATM 219 X093 SDP B 1 -5.339 -6.304 -3.631 1.00 0.00 H +HETATM 220 X094 SDP B 1 -4.667 -7.494 -4.767 1.00 0.00 H +HETATM 221 X095 SDP B 1 -6.404 -8.050 -3.698 1.00 0.00 C +HETATM 222 X096 SDP B 1 -6.261 -9.098 -4.069 1.00 0.00 H +HETATM 223 X097 SDP B 1 -7.163 -7.777 -2.622 1.00 0.00 C +HETATM 224 X098 SDP B 1 -7.612 -8.616 -2.026 1.00 0.00 H +HETATM 225 X099 SDP B 1 -7.477 -6.404 -2.060 1.00 0.00 C +HETATM 226 X100 SDP B 1 -8.368 -6.514 -1.450 1.00 0.00 H +HETATM 227 X101 SDP B 1 -7.707 -5.728 -2.867 1.00 0.00 H +HETATM 228 X102 SDP B 1 -6.364 -5.832 -1.224 1.00 0.00 C +HETATM 229 X103 SDP B 1 -5.913 -6.432 -0.444 1.00 0.00 H +HETATM 230 X104 SDP B 1 -5.854 -4.646 -1.370 1.00 0.00 C +HETATM 231 X105 SDP B 1 -5.072 -4.360 -0.684 1.00 0.00 H +HETATM 232 X106 SDP B 1 -6.155 -3.539 -2.371 1.00 0.00 C +HETATM 233 X107 SDP B 1 -6.031 -2.601 -1.844 1.00 0.00 H +HETATM 234 X108 SDP B 1 -7.237 -3.658 -2.566 1.00 0.00 H +HETATM 235 X109 SDP B 1 -5.269 -3.512 -3.604 1.00 0.00 C +HETATM 236 X110 SDP B 1 -5.860 -3.674 -4.463 1.00 0.00 H +HETATM 237 X111 SDP B 1 -3.951 -3.235 -3.585 1.00 0.00 C +HETATM 238 X112 SDP B 1 -3.401 -3.113 -4.515 1.00 0.00 H +HETATM 239 X113 SDP B 1 -3.182 -2.631 -2.452 1.00 0.00 C +HETATM 240 X114 SDP B 1 -2.291 -3.148 -2.231 1.00 0.00 H +HETATM 241 X115 SDP B 1 -3.753 -2.855 -1.542 1.00 0.00 H +HETATM 242 X116 SDP B 1 -2.971 -1.100 -2.424 1.00 0.00 C +HETATM 243 X117 SDP B 1 -2.287 -0.632 -3.273 1.00 0.00 H +HETATM 244 X118 SDP B 1 -3.511 -0.225 -1.628 1.00 0.00 C +HETATM 245 X119 SDP B 1 -3.267 0.849 -1.672 1.00 0.00 H +HETATM 246 X120 SDP B 1 -4.284 -0.381 -0.378 1.00 0.00 C +HETATM 247 X121 SDP B 1 -4.213 -1.391 -0.017 1.00 0.00 H +HETATM 248 X122 SDP B 1 -4.009 0.189 0.469 1.00 0.00 H +HETATM 249 X123 SDP B 1 -5.797 -0.123 -0.561 1.00 0.00 C +HETATM 250 X124 SDP B 1 -6.042 0.935 -0.368 1.00 0.00 H +HETATM 251 X125 SDP B 1 -5.967 -0.273 -1.596 1.00 0.00 H +HETATM 252 X126 SDP B 1 -6.205 -5.610 -6.376 1.00 0.00 C +HETATM 253 X127 SDP B 1 -6.987 -5.152 -6.990 1.00 0.00 H +HETATM 254 X128 SDP B 1 -4.815 -5.048 -6.575 1.00 0.00 C +HETATM 255 X129 SDP B 1 -4.842 -3.982 -6.532 1.00 0.00 H +HETATM 256 X130 SDP B 1 -4.201 -5.299 -5.763 1.00 0.00 H +HETATM 257 X131 SDP B 1 -4.184 -5.628 -7.751 1.00 0.00 C +HETATM 258 X132 SDP B 1 -4.790 -6.234 -8.342 1.00 0.00 H +HETATM 259 X133 SDP B 1 -2.886 -5.513 -8.108 1.00 0.00 C +HETATM 260 X134 SDP B 1 -2.461 -5.872 -9.085 1.00 0.00 H +HETATM 261 X135 SDP B 1 -1.849 -4.772 -7.377 1.00 0.00 C +HETATM 262 X136 SDP B 1 -1.280 -4.278 -8.085 1.00 0.00 H +HETATM 263 X137 SDP B 1 -2.368 -3.925 -6.797 1.00 0.00 H +HETATM 264 X138 SDP B 1 -0.983 -5.594 -6.471 1.00 0.00 C +HETATM 265 X139 SDP B 1 -0.231 -5.108 -5.868 1.00 0.00 H +HETATM 266 X140 SDP B 1 -0.624 -6.315 -7.194 1.00 0.00 H +HETATM 267 X141 SDP B 1 -1.528 -6.246 -5.801 1.00 0.00 H +TER 268 SDP B 1 +HETATM 269 X000 SDP C 1 0.245 3.177 -5.035 1.00 0.00 C +HETATM 270 X001 SDP C 1 1.209 3.457 -4.662 1.00 0.00 H +HETATM 271 X002 SDP C 1 -0.148 2.576 -4.247 1.00 0.00 H +HETATM 272 X003 SDP C 1 -0.323 4.124 -4.936 1.00 0.00 H +HETATM 273 X004 SDP C 1 0.192 2.502 -6.388 1.00 0.00 C +HETATM 274 X005 SDP C 1 0.876 1.692 -6.493 1.00 0.00 H +HETATM 275 X006 SDP C 1 0.583 3.137 -7.121 1.00 0.00 H +HETATM 276 X007 SDP C 1 -1.141 1.988 -6.837 1.00 0.00 C +HETATM 277 X008 SDP C 1 -1.915 2.664 -6.801 1.00 0.00 H +HETATM 278 X009 SDP C 1 -1.352 1.381 -5.984 1.00 0.00 H +HETATM 279 X010 SDP C 1 -1.172 1.215 -8.006 1.00 0.00 C +HETATM 280 X011 SDP C 1 -0.256 0.761 -8.304 1.00 0.00 H +HETATM 281 X012 SDP C 1 -1.299 1.900 -8.844 1.00 0.00 H +HETATM 282 X013 SDP C 1 -2.185 0.102 -8.050 1.00 0.00 C +HETATM 283 X014 SDP C 1 -2.408 -0.087 -9.079 1.00 0.00 H +HETATM 284 X015 SDP C 1 -3.111 0.323 -7.528 1.00 0.00 H +HETATM 285 X016 SDP C 1 -1.896 -1.197 -7.470 1.00 0.00 C +HETATM 286 X017 SDP C 1 -1.133 -1.771 -8.080 1.00 0.00 H +HETATM 287 X018 SDP C 1 -2.883 -1.751 -7.480 1.00 0.00 H +HETATM 288 X019 SDP C 1 -1.505 -1.199 -5.970 1.00 0.00 C +HETATM 289 X020 SDP C 1 -1.924 -2.122 -5.488 1.00 0.00 H +HETATM 290 X021 SDP C 1 -2.068 -0.497 -5.441 1.00 0.00 H +HETATM 291 X022 SDP C 1 -0.013 -1.025 -5.666 1.00 0.00 C +HETATM 292 X023 SDP C 1 0.323 -0.382 -6.391 1.00 0.00 H +HETATM 293 X024 SDP C 1 0.617 -1.968 -5.781 1.00 0.00 H +HETATM 294 X025 SDP C 1 0.296 -0.452 -4.288 1.00 0.00 C +HETATM 295 X026 SDP C 1 -0.458 0.332 -4.109 1.00 0.00 H +HETATM 296 X027 SDP C 1 1.290 -0.042 -4.108 1.00 0.00 H +HETATM 297 X028 SDP C 1 0.152 -1.559 -3.262 1.00 0.00 C +HETATM 298 X029 SDP C 1 1.048 -2.237 -3.408 1.00 0.00 H +HETATM 299 X030 SDP C 1 -0.752 -2.083 -3.541 1.00 0.00 H +HETATM 300 X031 SDP C 1 0.078 -1.024 -1.842 1.00 0.00 C +HETATM 301 X032 SDP C 1 -0.646 -0.252 -1.607 1.00 0.00 H +HETATM 302 X033 SDP C 1 0.982 -0.429 -1.815 1.00 0.00 H +HETATM 303 X034 SDP C 1 0.038 -2.123 -0.778 1.00 0.00 C +HETATM 304 X035 SDP C 1 -0.975 -2.109 -0.395 1.00 0.00 H +HETATM 305 X036 SDP C 1 0.283 -3.114 -1.217 1.00 0.00 H +HETATM 306 X037 SDP C 1 0.897 -1.883 0.425 1.00 0.00 C +HETATM 307 X038 SDP C 1 0.599 -0.880 0.785 1.00 0.00 H +HETATM 308 X039 SDP C 1 1.893 -1.674 0.030 1.00 0.00 H +HETATM 309 X040 SDP C 1 0.920 -2.973 1.404 1.00 0.00 C +HETATM 310 X041 SDP C 1 -0.064 -3.066 1.874 1.00 0.00 H +HETATM 311 X042 SDP C 1 1.067 -3.972 0.888 1.00 0.00 H +HETATM 312 X043 SDP C 1 1.877 -2.745 2.515 1.00 0.00 C +HETATM 313 X044 SDP C 1 2.897 -2.773 2.158 1.00 0.00 H +HETATM 314 X045 SDP C 1 1.744 -1.714 2.829 1.00 0.00 H +HETATM 315 X046 SDP C 1 1.650 -3.666 3.725 1.00 0.00 C +HETATM 316 X047 SDP C 1 2.378 -3.564 4.499 1.00 0.00 H +HETATM 317 X048 SDP C 1 1.694 -4.679 3.345 1.00 0.00 H +HETATM 318 X049 SDP C 1 0.269 -3.467 4.447 1.00 0.00 C +HETATM 319 X050 SDP C 1 -0.579 -3.553 3.736 1.00 0.00 H +HETATM 320 X051 SDP C 1 0.059 -4.314 5.130 1.00 0.00 H +HETATM 321 X052 SDP C 1 0.118 -2.240 5.343 1.00 0.00 C +HETATM 322 X053 SDP C 1 -0.635 -2.366 6.284 1.00 0.00 O +HETATM 323 X054 SDP C 1 0.720 -1.072 4.889 1.00 0.00 O +HETATM 324 X055 SDP C 1 0.571 0.229 5.586 1.00 0.00 C +HETATM 325 X056 SDP C 1 0.757 0.030 6.612 1.00 0.00 H +HETATM 326 X057 SDP C 1 1.264 0.967 5.238 1.00 0.00 H +HETATM 327 X058 SDP C 1 -0.740 0.998 5.485 1.00 0.00 C +HETATM 328 X059 SDP C 1 -0.438 2.010 5.309 1.00 0.00 H +HETATM 329 X060 SDP C 1 -1.544 1.042 6.807 1.00 0.00 C +HETATM 330 X061 SDP C 1 -1.084 1.767 7.408 1.00 0.00 H +HETATM 331 X062 SDP C 1 -2.518 1.534 6.643 1.00 0.00 H +HETATM 332 X063 SDP C 1 -1.870 -0.154 7.509 1.00 0.00 O +HETATM 333 X064 SDP C 1 -1.747 -0.225 9.094 1.00 0.00 P +HETATM 334 X065 SDP C 1 -0.327 -0.886 9.302 1.00 0.00 O +HETATM 335 X066 SDP C 1 0.570 -0.405 10.329 1.00 0.00 C +HETATM 336 X067 SDP C 1 -0.016 -0.107 11.197 1.00 0.00 H +HETATM 337 X068 SDP C 1 1.232 -1.241 10.519 1.00 0.00 H +HETATM 338 X069 SDP C 1 1.456 0.678 9.904 1.00 0.00 C +HETATM 339 X070 SDP C 1 2.178 0.366 9.194 1.00 0.00 H +HETATM 340 X071 SDP C 1 2.015 0.971 10.771 1.00 0.00 H +HETATM 341 X072 SDP C 1 0.793 1.942 9.518 1.00 0.00 N +HETATM 342 X073 SDP C 1 0.706 1.985 8.459 1.00 0.00 H +HETATM 343 X074 SDP C 1 1.326 2.814 9.758 1.00 0.00 H +HETATM 344 X075 SDP C 1 -0.180 1.990 9.881 1.00 0.00 H +HETATM 345 X076 SDP C 1 -1.762 1.119 9.700 1.00 0.00 O +HETATM 346 X077 SDP C 1 -2.718 -1.265 9.562 1.00 0.00 O +HETATM 347 X078 SDP C 1 -1.506 0.501 4.401 1.00 0.00 O +HETATM 348 X079 SDP C 1 -1.156 0.705 3.153 1.00 0.00 C +HETATM 349 X080 SDP C 1 -0.528 1.663 2.815 1.00 0.00 O +HETATM 350 X081 SDP C 1 -5.506 -9.025 1.143 1.00 0.00 C +HETATM 351 X082 SDP C 1 -6.464 -9.460 1.441 1.00 0.00 H +HETATM 352 X083 SDP C 1 -4.842 -8.445 2.359 1.00 0.00 C +HETATM 353 X084 SDP C 1 -5.656 -8.281 3.090 1.00 0.00 H +HETATM 354 X085 SDP C 1 -4.404 -7.492 2.101 1.00 0.00 H +HETATM 355 X086 SDP C 1 -3.731 -9.326 2.805 1.00 0.00 C +HETATM 356 X087 SDP C 1 -3.578 -10.339 2.358 1.00 0.00 H +HETATM 357 X088 SDP C 1 -2.841 -8.984 3.725 1.00 0.00 C +HETATM 358 X089 SDP C 1 -2.116 -9.689 4.081 1.00 0.00 H +HETATM 359 X090 SDP C 1 -2.780 -7.641 4.411 1.00 0.00 C +HETATM 360 X091 SDP C 1 -3.324 -7.820 5.343 1.00 0.00 H +HETATM 361 X092 SDP C 1 -3.294 -6.872 3.874 1.00 0.00 H +HETATM 362 X093 SDP C 1 -1.383 -7.077 4.516 1.00 0.00 C +HETATM 363 X094 SDP C 1 -1.103 -6.812 5.498 1.00 0.00 H +HETATM 364 X095 SDP C 1 -0.533 -6.822 3.494 1.00 0.00 C +HETATM 365 X096 SDP C 1 0.476 -6.463 3.766 1.00 0.00 H +HETATM 366 X097 SDP C 1 -0.709 -7.163 2.018 1.00 0.00 C +HETATM 367 X098 SDP C 1 -1.703 -7.562 1.910 1.00 0.00 H +HETATM 368 X099 SDP C 1 -0.010 -7.942 1.802 1.00 0.00 H +HETATM 369 X100 SDP C 1 -0.435 -6.067 1.059 1.00 0.00 C +HETATM 370 X101 SDP C 1 0.442 -6.098 0.487 1.00 0.00 H +HETATM 371 X102 SDP C 1 -1.363 -5.139 0.707 1.00 0.00 C +HETATM 372 X103 SDP C 1 -1.043 -4.298 0.088 1.00 0.00 H +HETATM 373 X104 SDP C 1 -2.734 -5.050 1.391 1.00 0.00 C +HETATM 374 X105 SDP C 1 -2.800 -5.902 2.056 1.00 0.00 H +HETATM 375 X106 SDP C 1 -3.516 -5.345 0.739 1.00 0.00 H +HETATM 376 X107 SDP C 1 -2.976 -3.781 2.096 1.00 0.00 C +HETATM 377 X108 SDP C 1 -3.255 -3.919 3.130 1.00 0.00 H +HETATM 378 X109 SDP C 1 -2.714 -2.454 1.726 1.00 0.00 C +HETATM 379 X110 SDP C 1 -2.432 -2.317 0.714 1.00 0.00 H +HETATM 380 X111 SDP C 1 -2.772 -1.199 2.591 1.00 0.00 C +HETATM 381 X112 SDP C 1 -2.958 -1.447 3.665 1.00 0.00 H +HETATM 382 X113 SDP C 1 -3.455 -0.504 2.199 1.00 0.00 H +HETATM 383 X114 SDP C 1 -1.449 -0.478 2.284 1.00 0.00 C +HETATM 384 X115 SDP C 1 -0.639 -1.204 2.650 1.00 0.00 H +HETATM 385 X116 SDP C 1 -1.340 -0.155 1.208 1.00 0.00 H +HETATM 386 X117 SDP C 1 -4.948 -8.883 -0.064 1.00 0.00 C +HETATM 387 X118 SDP C 1 -5.549 -9.297 -0.879 1.00 0.00 H +HETATM 388 X119 SDP C 1 -3.709 -8.132 -0.488 1.00 0.00 C +HETATM 389 X120 SDP C 1 -3.986 -7.120 -0.612 1.00 0.00 H +HETATM 390 X121 SDP C 1 -3.019 -8.244 0.342 1.00 0.00 H +HETATM 391 X122 SDP C 1 -3.073 -8.687 -1.724 1.00 0.00 C +HETATM 392 X123 SDP C 1 -3.174 -9.711 -1.851 1.00 0.00 H +HETATM 393 X124 SDP C 1 -2.478 -7.884 -2.654 1.00 0.00 C +HETATM 394 X125 SDP C 1 -2.065 -8.404 -3.542 1.00 0.00 H +HETATM 395 X126 SDP C 1 -2.276 -6.386 -2.556 1.00 0.00 C +HETATM 396 X127 SDP C 1 -2.828 -5.993 -3.416 1.00 0.00 H +HETATM 397 X128 SDP C 1 -2.724 -5.930 -1.668 1.00 0.00 H +HETATM 398 X129 SDP C 1 -0.814 -5.797 -2.717 1.00 0.00 C +HETATM 399 X130 SDP C 1 -0.186 -6.063 -1.848 1.00 0.00 H +HETATM 400 X131 SDP C 1 -0.816 -4.676 -2.863 1.00 0.00 H +HETATM 401 X132 SDP C 1 -0.333 -6.201 -3.600 1.00 0.00 H +TER 402 SDP C 1 +HETATM 403 X000 SDP D 1 1.866 -1.375 -8.783 1.00 0.00 C +HETATM 404 X001 SDP D 1 1.421 -1.079 -9.740 1.00 0.00 H +HETATM 405 X002 SDP D 1 1.034 -1.651 -8.230 1.00 0.00 H +HETATM 406 X003 SDP D 1 2.397 -2.239 -9.068 1.00 0.00 H +HETATM 407 X004 SDP D 1 2.695 -0.158 -8.272 1.00 0.00 C +HETATM 408 X005 SDP D 1 2.007 0.668 -8.235 1.00 0.00 H +HETATM 409 X006 SDP D 1 3.381 0.131 -9.030 1.00 0.00 H +HETATM 410 X007 SDP D 1 3.332 -0.297 -6.903 1.00 0.00 C +HETATM 411 X008 SDP D 1 4.051 -1.141 -6.875 1.00 0.00 H +HETATM 412 X009 SDP D 1 2.639 -0.602 -6.100 1.00 0.00 H +HETATM 413 X010 SDP D 1 4.041 1.004 -6.459 1.00 0.00 C +HETATM 414 X011 SDP D 1 3.389 1.804 -6.705 1.00 0.00 H +HETATM 415 X012 SDP D 1 4.945 1.267 -7.046 1.00 0.00 H +HETATM 416 X013 SDP D 1 4.405 1.141 -4.980 1.00 0.00 C +HETATM 417 X014 SDP D 1 5.495 1.335 -4.678 1.00 0.00 H +HETATM 418 X015 SDP D 1 4.120 0.158 -4.579 1.00 0.00 H +HETATM 419 X016 SDP D 1 3.640 2.292 -4.312 1.00 0.00 C +HETATM 420 X017 SDP D 1 2.595 1.938 -4.205 1.00 0.00 H +HETATM 421 X018 SDP D 1 3.541 3.054 -5.096 1.00 0.00 H +HETATM 422 X019 SDP D 1 4.354 2.868 -3.037 1.00 0.00 C +HETATM 423 X020 SDP D 1 5.241 3.459 -3.296 1.00 0.00 H +HETATM 424 X021 SDP D 1 4.668 2.069 -2.329 1.00 0.00 H +HETATM 425 X022 SDP D 1 3.427 3.792 -2.321 1.00 0.00 C +HETATM 426 X023 SDP D 1 2.507 3.290 -2.328 1.00 0.00 H +HETATM 427 X024 SDP D 1 3.184 4.648 -2.998 1.00 0.00 H +HETATM 428 X025 SDP D 1 3.845 4.150 -0.926 1.00 0.00 C +HETATM 429 X026 SDP D 1 4.638 3.469 -0.595 1.00 0.00 H +HETATM 430 X027 SDP D 1 3.038 3.950 -0.222 1.00 0.00 H +HETATM 431 X028 SDP D 1 4.337 5.569 -0.760 1.00 0.00 C +HETATM 432 X029 SDP D 1 3.860 6.353 -1.400 1.00 0.00 H +HETATM 433 X030 SDP D 1 5.446 5.542 -0.933 1.00 0.00 H +HETATM 434 X031 SDP D 1 4.226 6.016 0.683 1.00 0.00 C +HETATM 435 X032 SDP D 1 4.479 5.183 1.405 1.00 0.00 H +HETATM 436 X033 SDP D 1 3.214 6.165 0.964 1.00 0.00 H +HETATM 437 X034 SDP D 1 4.885 7.268 1.190 1.00 0.00 C +HETATM 438 X035 SDP D 1 4.515 8.124 0.610 1.00 0.00 H +HETATM 439 X036 SDP D 1 5.979 7.229 1.099 1.00 0.00 H +HETATM 440 X037 SDP D 1 4.553 7.571 2.739 1.00 0.00 C +HETATM 441 X038 SDP D 1 3.504 7.331 2.945 1.00 0.00 H +HETATM 442 X039 SDP D 1 4.678 8.649 2.986 1.00 0.00 H +HETATM 443 X040 SDP D 1 5.485 6.784 3.650 1.00 0.00 C +HETATM 444 X041 SDP D 1 5.480 5.747 3.235 1.00 0.00 H +HETATM 445 X042 SDP D 1 6.577 7.025 3.603 1.00 0.00 H +HETATM 446 X043 SDP D 1 5.152 6.646 5.081 1.00 0.00 C +HETATM 447 X044 SDP D 1 4.186 6.276 5.087 1.00 0.00 H +HETATM 448 X045 SDP D 1 5.029 7.689 5.384 1.00 0.00 H +HETATM 449 X046 SDP D 1 6.107 5.936 6.088 1.00 0.00 C +HETATM 450 X047 SDP D 1 5.386 5.272 6.645 1.00 0.00 H +HETATM 451 X048 SDP D 1 6.464 6.617 6.849 1.00 0.00 H +HETATM 452 X049 SDP D 1 7.219 5.053 5.526 1.00 0.00 C +HETATM 453 X050 SDP D 1 7.082 4.836 4.466 1.00 0.00 H +HETATM 454 X051 SDP D 1 8.126 5.594 5.468 1.00 0.00 H +HETATM 455 X052 SDP D 1 7.349 3.747 6.277 1.00 0.00 C +HETATM 456 X053 SDP D 1 8.395 3.408 6.796 1.00 0.00 O +HETATM 457 X054 SDP D 1 6.229 3.042 6.219 1.00 0.00 O +HETATM 458 X055 SDP D 1 6.055 1.800 6.886 1.00 0.00 C +HETATM 459 X056 SDP D 1 5.905 2.092 7.875 1.00 0.00 H +HETATM 460 X057 SDP D 1 6.944 1.143 6.934 1.00 0.00 H +HETATM 461 X058 SDP D 1 4.913 1.052 6.250 1.00 0.00 C +HETATM 462 X059 SDP D 1 4.958 -0.008 6.393 1.00 0.00 H +HETATM 463 X060 SDP D 1 3.634 1.556 6.980 1.00 0.00 C +HETATM 464 X061 SDP D 1 3.669 1.488 8.084 1.00 0.00 H +HETATM 465 X062 SDP D 1 2.809 0.991 6.591 1.00 0.00 H +HETATM 466 X063 SDP D 1 3.330 2.959 6.692 1.00 0.00 O +HETATM 467 X064 SDP D 1 2.080 3.710 7.329 1.00 0.00 P +HETATM 468 X065 SDP D 1 2.082 5.126 6.552 1.00 0.00 O +HETATM 469 X066 SDP D 1 1.599 5.263 5.244 1.00 0.00 C +HETATM 470 X067 SDP D 1 1.773 6.258 4.924 1.00 0.00 H +HETATM 471 X068 SDP D 1 0.512 5.165 5.289 1.00 0.00 H +HETATM 472 X069 SDP D 1 2.027 4.166 4.262 1.00 0.00 C +HETATM 473 X070 SDP D 1 1.577 3.209 4.488 1.00 0.00 H +HETATM 474 X071 SDP D 1 3.495 4.002 4.252 1.00 0.00 O +HETATM 475 X072 SDP D 1 3.747 3.648 5.136 1.00 0.00 H +HETATM 476 X073 SDP D 1 1.479 4.581 2.866 1.00 0.00 C +HETATM 477 X074 SDP D 1 1.945 4.013 2.115 1.00 0.00 H +HETATM 478 X075 SDP D 1 1.663 5.701 2.800 1.00 0.00 H +HETATM 479 X076 SDP D 1 2.348 3.805 8.804 1.00 0.00 O +HETATM 480 X077 SDP D 1 0.864 2.974 6.932 1.00 0.00 O +HETATM 481 X078 SDP D 1 4.904 1.363 4.881 1.00 0.00 O +HETATM 482 X079 SDP D 1 4.027 0.709 4.030 1.00 0.00 C +HETATM 483 X080 SDP D 1 3.282 -0.212 4.319 1.00 0.00 O +HETATM 484 X081 SDP D 1 0.054 4.242 2.906 1.00 0.00 O +HETATM 485 X082 SDP D 1 -0.088 3.301 3.046 1.00 0.00 H +HETATM 486 X083 SDP D 1 1.951 -8.703 -1.327 1.00 0.00 C +HETATM 487 X084 SDP D 1 1.103 -9.155 -0.801 1.00 0.00 H +HETATM 488 X085 SDP D 1 3.091 -8.367 -0.349 1.00 0.00 C +HETATM 489 X086 SDP D 1 3.756 -7.750 -0.859 1.00 0.00 H +HETATM 490 X087 SDP D 1 3.646 -9.288 -0.165 1.00 0.00 H +HETATM 491 X088 SDP D 1 2.759 -7.674 0.883 1.00 0.00 C +HETATM 492 X089 SDP D 1 2.074 -8.117 1.578 1.00 0.00 H +HETATM 493 X090 SDP D 1 3.201 -6.500 1.232 1.00 0.00 C +HETATM 494 X091 SDP D 1 2.917 -6.185 2.205 1.00 0.00 H +HETATM 495 X092 SDP D 1 3.874 -5.512 0.342 1.00 0.00 C +HETATM 496 X093 SDP D 1 4.802 -5.981 -0.097 1.00 0.00 H +HETATM 497 X094 SDP D 1 4.222 -4.691 0.995 1.00 0.00 H +HETATM 498 X095 SDP D 1 2.907 -5.085 -0.752 1.00 0.00 C +HETATM 499 X096 SDP D 1 2.044 -5.749 -0.732 1.00 0.00 H +HETATM 500 X097 SDP D 1 2.987 -3.925 -1.461 1.00 0.00 C +HETATM 501 X098 SDP D 1 2.257 -3.732 -2.230 1.00 0.00 H +HETATM 502 X099 SDP D 1 4.071 -2.884 -1.352 1.00 0.00 C +HETATM 503 X100 SDP D 1 5.006 -3.328 -1.681 1.00 0.00 H +HETATM 504 X101 SDP D 1 4.252 -2.612 -0.313 1.00 0.00 H +HETATM 505 X102 SDP D 1 3.714 -1.745 -2.256 1.00 0.00 C +HETATM 506 X103 SDP D 1 3.386 -2.119 -3.251 1.00 0.00 H +HETATM 507 X104 SDP D 1 3.739 -0.421 -1.953 1.00 0.00 C +HETATM 508 X105 SDP D 1 3.332 0.240 -2.662 1.00 0.00 H +HETATM 509 X106 SDP D 1 3.988 0.225 -0.698 1.00 0.00 C +HETATM 510 X107 SDP D 1 4.986 0.760 -0.673 1.00 0.00 H +HETATM 511 X108 SDP D 1 4.046 -0.522 0.078 1.00 0.00 H +HETATM 512 X109 SDP D 1 2.764 1.151 -0.456 1.00 0.00 C +HETATM 513 X110 SDP D 1 2.314 1.594 -1.303 1.00 0.00 H +HETATM 514 X111 SDP D 1 2.302 1.409 0.705 1.00 0.00 C +HETATM 515 X112 SDP D 1 1.437 2.054 0.742 1.00 0.00 H +HETATM 516 X113 SDP D 1 2.673 0.713 1.996 1.00 0.00 C +HETATM 517 X114 SDP D 1 2.719 -0.375 1.828 1.00 0.00 H +HETATM 518 X115 SDP D 1 1.840 0.814 2.634 1.00 0.00 H +HETATM 519 X116 SDP D 1 3.977 1.232 2.628 1.00 0.00 C +HETATM 520 X117 SDP D 1 4.934 0.954 2.116 1.00 0.00 H +HETATM 521 X118 SDP D 1 4.001 2.307 2.511 1.00 0.00 H +HETATM 522 X119 SDP D 1 1.786 -8.393 -2.630 1.00 0.00 C +HETATM 523 X120 SDP D 1 0.776 -8.464 -3.064 1.00 0.00 H +HETATM 524 X121 SDP D 1 2.718 -7.573 -3.429 1.00 0.00 C +HETATM 525 X122 SDP D 1 2.799 -6.579 -3.029 1.00 0.00 H +HETATM 526 X123 SDP D 1 3.714 -8.020 -3.525 1.00 0.00 H +HETATM 527 X124 SDP D 1 2.210 -7.329 -4.795 1.00 0.00 C +HETATM 528 X125 SDP D 1 2.143 -8.299 -5.368 1.00 0.00 H +HETATM 529 X126 SDP D 1 1.900 -6.129 -5.338 1.00 0.00 C +HETATM 530 X127 SDP D 1 1.502 -6.038 -6.347 1.00 0.00 H +HETATM 531 X128 SDP D 1 2.075 -4.778 -4.636 1.00 0.00 C +HETATM 532 X129 SDP D 1 2.839 -4.867 -3.859 1.00 0.00 H +HETATM 533 X130 SDP D 1 1.148 -4.384 -4.259 1.00 0.00 H +HETATM 534 X131 SDP D 1 2.524 -3.860 -5.715 1.00 0.00 C +HETATM 535 X132 SDP D 1 2.660 -2.752 -5.417 1.00 0.00 H +HETATM 536 X133 SDP D 1 1.789 -3.829 -6.534 1.00 0.00 H +HETATM 537 X134 SDP D 1 3.387 -4.266 -6.208 1.00 0.00 H +TER 538 SDP D 1 +HETATM 539 X000 SDP E 1 5.282 6.777 -3.799 1.00 0.00 C +HETATM 540 X001 SDP E 1 5.133 7.339 -2.908 1.00 0.00 H +HETATM 541 X002 SDP E 1 4.614 6.000 -3.503 1.00 0.00 H +HETATM 542 X003 SDP E 1 4.945 7.336 -4.642 1.00 0.00 H +HETATM 543 X004 SDP E 1 6.651 6.107 -4.085 1.00 0.00 C +HETATM 544 X005 SDP E 1 6.947 5.586 -3.158 1.00 0.00 H +HETATM 545 X006 SDP E 1 7.416 6.901 -4.306 1.00 0.00 H +HETATM 546 X007 SDP E 1 6.642 5.109 -5.306 1.00 0.00 C +HETATM 547 X008 SDP E 1 6.730 5.712 -6.252 1.00 0.00 H +HETATM 548 X009 SDP E 1 5.643 4.603 -5.274 1.00 0.00 H +HETATM 549 X010 SDP E 1 7.693 4.023 -5.214 1.00 0.00 C +HETATM 550 X011 SDP E 1 7.487 3.437 -4.333 1.00 0.00 H +HETATM 551 X012 SDP E 1 8.758 4.412 -5.183 1.00 0.00 H +HETATM 552 X013 SDP E 1 7.682 3.027 -6.335 1.00 0.00 C +HETATM 553 X014 SDP E 1 7.691 3.511 -7.263 1.00 0.00 H +HETATM 554 X015 SDP E 1 6.762 2.448 -6.406 1.00 0.00 H +HETATM 555 X016 SDP E 1 8.774 2.008 -6.288 1.00 0.00 C +HETATM 556 X017 SDP E 1 9.713 2.488 -6.215 1.00 0.00 H +HETATM 557 X018 SDP E 1 8.761 1.509 -7.262 1.00 0.00 H +HETATM 558 X019 SDP E 1 8.626 0.910 -5.200 1.00 0.00 C +HETATM 559 X020 SDP E 1 9.327 0.107 -5.430 1.00 0.00 H +HETATM 560 X021 SDP E 1 7.661 0.462 -5.257 1.00 0.00 H +HETATM 561 X022 SDP E 1 8.910 1.377 -3.790 1.00 0.00 C +HETATM 562 X023 SDP E 1 9.363 2.364 -3.808 1.00 0.00 H +HETATM 563 X024 SDP E 1 9.639 0.738 -3.314 1.00 0.00 H +HETATM 564 X025 SDP E 1 7.710 1.249 -2.816 1.00 0.00 C +HETATM 565 X026 SDP E 1 7.362 0.215 -2.886 1.00 0.00 H +HETATM 566 X027 SDP E 1 6.873 1.793 -3.279 1.00 0.00 H +HETATM 567 X028 SDP E 1 7.873 1.785 -1.420 1.00 0.00 C +HETATM 568 X029 SDP E 1 8.792 1.394 -0.977 1.00 0.00 H +HETATM 569 X030 SDP E 1 7.079 1.225 -0.859 1.00 0.00 H +HETATM 570 X031 SDP E 1 7.808 3.318 -1.179 1.00 0.00 C +HETATM 571 X032 SDP E 1 6.751 3.613 -1.493 1.00 0.00 H +HETATM 572 X033 SDP E 1 8.499 3.832 -1.810 1.00 0.00 H +HETATM 573 X034 SDP E 1 7.806 3.791 0.305 1.00 0.00 C +HETATM 574 X035 SDP E 1 7.619 4.897 0.460 1.00 0.00 H +HETATM 575 X036 SDP E 1 8.778 3.605 0.620 1.00 0.00 H +HETATM 576 X037 SDP E 1 6.754 3.079 1.228 1.00 0.00 C +HETATM 577 X038 SDP E 1 6.323 2.203 0.696 1.00 0.00 H +HETATM 578 X039 SDP E 1 5.809 3.649 1.367 1.00 0.00 H +HETATM 579 X040 SDP E 1 7.356 2.667 2.560 1.00 0.00 C +HETATM 580 X041 SDP E 1 8.002 3.421 3.005 1.00 0.00 H +HETATM 581 X042 SDP E 1 6.522 2.570 3.173 1.00 0.00 H +HETATM 582 X043 SDP E 1 8.151 1.444 2.606 1.00 0.00 C +HETATM 583 X044 SDP E 1 9.143 1.513 2.179 1.00 0.00 H +HETATM 584 X045 SDP E 1 7.608 0.696 2.049 1.00 0.00 H +HETATM 585 X046 SDP E 1 8.165 0.804 3.962 1.00 0.00 C +HETATM 586 X047 SDP E 1 7.115 0.423 4.070 1.00 0.00 H +HETATM 587 X048 SDP E 1 8.383 1.535 4.716 1.00 0.00 H +HETATM 588 X049 SDP E 1 9.004 -0.498 3.883 1.00 0.00 C +HETATM 589 X050 SDP E 1 8.755 -0.869 2.903 1.00 0.00 H +HETATM 590 X051 SDP E 1 10.053 -0.241 3.882 1.00 0.00 H +HETATM 591 X052 SDP E 1 8.736 -1.486 5.035 1.00 0.00 C +HETATM 592 X053 SDP E 1 9.210 -2.599 5.226 1.00 0.00 O +HETATM 593 X054 SDP E 1 7.929 -0.953 5.934 1.00 0.00 O +HETATM 594 X055 SDP E 1 6.988 -1.799 6.640 1.00 0.00 C +HETATM 595 X056 SDP E 1 6.463 -1.254 7.392 1.00 0.00 H +HETATM 596 X057 SDP E 1 7.613 -2.507 7.176 1.00 0.00 H +HETATM 597 X058 SDP E 1 6.035 -2.671 5.765 1.00 0.00 C +HETATM 598 X059 SDP E 1 6.340 -3.734 5.752 1.00 0.00 H +HETATM 599 X060 SDP E 1 4.586 -2.631 6.372 1.00 0.00 C +HETATM 600 X061 SDP E 1 3.989 -3.534 6.086 1.00 0.00 H +HETATM 601 X062 SDP E 1 4.145 -1.733 6.001 1.00 0.00 H +HETATM 602 X063 SDP E 1 4.759 -2.614 7.814 1.00 0.00 O +HETATM 603 X064 SDP E 1 3.629 -2.027 8.798 1.00 0.00 P +HETATM 604 X065 SDP E 1 3.068 -3.314 9.584 1.00 0.00 O +HETATM 605 X066 SDP E 1 2.690 -4.522 8.818 1.00 0.00 C +HETATM 606 X067 SDP E 1 3.449 -4.738 8.017 1.00 0.00 H +HETATM 607 X068 SDP E 1 2.541 -5.318 9.616 1.00 0.00 H +HETATM 608 X069 SDP E 1 1.495 -4.336 7.969 1.00 0.00 C +HETATM 609 X070 SDP E 1 1.769 -3.757 7.041 1.00 0.00 H +HETATM 610 X071 SDP E 1 0.427 -3.378 8.573 1.00 0.00 N +HETATM 611 X072 SDP E 1 -0.034 -3.869 9.378 1.00 0.00 H +HETATM 612 X073 SDP E 1 0.897 -2.485 8.814 1.00 0.00 H +HETATM 613 X074 SDP E 1 -0.260 -3.051 7.823 1.00 0.00 H +HETATM 614 X075 SDP E 1 0.924 -5.696 7.496 1.00 0.00 C +HETATM 615 X076 SDP E 1 2.560 -1.457 7.932 1.00 0.00 O +HETATM 616 X077 SDP E 1 4.161 -1.067 9.818 1.00 0.00 O +HETATM 617 X078 SDP E 1 5.917 -2.053 4.436 1.00 0.00 O +HETATM 618 X079 SDP E 1 5.466 -2.693 3.340 1.00 0.00 C +HETATM 619 X080 SDP E 1 5.071 -3.869 3.355 1.00 0.00 O +HETATM 620 X081 SDP E 1 -0.260 -5.911 7.757 1.00 0.00 O +HETATM 621 X082 SDP E 1 1.710 -6.394 6.854 1.00 0.00 O +HETATM 622 X083 SDP E 1 6.062 -5.501 -4.103 1.00 0.00 C +HETATM 623 X084 SDP E 1 5.181 -5.986 -4.566 1.00 0.00 H +HETATM 624 X085 SDP E 1 7.175 -6.339 -3.524 1.00 0.00 C +HETATM 625 X086 SDP E 1 8.123 -5.788 -3.284 1.00 0.00 H +HETATM 626 X087 SDP E 1 7.429 -6.965 -4.342 1.00 0.00 H +HETATM 627 X088 SDP E 1 6.681 -7.220 -2.418 1.00 0.00 C +HETATM 628 X089 SDP E 1 6.011 -8.034 -2.760 1.00 0.00 H +HETATM 629 X090 SDP E 1 6.748 -6.888 -1.111 1.00 0.00 C +HETATM 630 X091 SDP E 1 6.060 -7.497 -0.460 1.00 0.00 H +HETATM 631 X092 SDP E 1 7.470 -5.693 -0.535 1.00 0.00 C +HETATM 632 X093 SDP E 1 6.922 -4.809 -0.590 1.00 0.00 H +HETATM 633 X094 SDP E 1 8.370 -5.533 -1.174 1.00 0.00 H +HETATM 634 X095 SDP E 1 7.581 -5.974 0.934 1.00 0.00 C +HETATM 635 X096 SDP E 1 6.732 -6.442 1.360 1.00 0.00 H +HETATM 636 X097 SDP E 1 8.624 -5.676 1.697 1.00 0.00 C +HETATM 637 X098 SDP E 1 8.406 -5.882 2.736 1.00 0.00 H +HETATM 638 X099 SDP E 1 9.775 -4.724 1.547 1.00 0.00 C +HETATM 639 X100 SDP E 1 10.691 -5.161 1.985 1.00 0.00 H +HETATM 640 X101 SDP E 1 9.614 -3.873 2.113 1.00 0.00 H +HETATM 641 X102 SDP E 1 10.128 -4.214 0.098 1.00 0.00 C +HETATM 642 X103 SDP E 1 10.460 -5.053 -0.462 1.00 0.00 H +HETATM 643 X104 SDP E 1 10.001 -2.988 -0.425 1.00 0.00 C +HETATM 644 X105 SDP E 1 10.255 -2.883 -1.508 1.00 0.00 H +HETATM 645 X106 SDP E 1 9.524 -1.753 0.267 1.00 0.00 C +HETATM 646 X107 SDP E 1 10.237 -0.897 0.217 1.00 0.00 H +HETATM 647 X108 SDP E 1 9.338 -1.912 1.299 1.00 0.00 H +HETATM 648 X109 SDP E 1 8.249 -1.299 -0.289 1.00 0.00 C +HETATM 649 X110 SDP E 1 8.295 -0.594 -1.093 1.00 0.00 H +HETATM 650 X111 SDP E 1 7.019 -1.620 0.086 1.00 0.00 C +HETATM 651 X112 SDP E 1 6.191 -1.075 -0.374 1.00 0.00 H +HETATM 652 X113 SDP E 1 6.569 -2.589 1.135 1.00 0.00 C +HETATM 653 X114 SDP E 1 7.436 -3.096 1.606 1.00 0.00 H +HETATM 654 X115 SDP E 1 5.933 -3.397 0.706 1.00 0.00 H +HETATM 655 X116 SDP E 1 5.622 -1.866 2.121 1.00 0.00 C +HETATM 656 X117 SDP E 1 6.065 -0.916 2.331 1.00 0.00 H +HETATM 657 X118 SDP E 1 4.693 -1.708 1.635 1.00 0.00 H +HETATM 658 X119 SDP E 1 6.181 -4.141 -4.166 1.00 0.00 C +HETATM 659 X120 SDP E 1 5.333 -3.618 -4.663 1.00 0.00 H +HETATM 660 X121 SDP E 1 7.269 -3.303 -3.697 1.00 0.00 C +HETATM 661 X122 SDP E 1 6.989 -2.354 -3.328 1.00 0.00 H +HETATM 662 X123 SDP E 1 7.667 -3.654 -2.749 1.00 0.00 H +HETATM 663 X124 SDP E 1 8.319 -3.124 -4.730 1.00 0.00 C +HETATM 664 X125 SDP E 1 9.309 -3.433 -4.425 1.00 0.00 H +HETATM 665 X126 SDP E 1 8.176 -2.363 -5.802 1.00 0.00 C +HETATM 666 X127 SDP E 1 9.028 -2.079 -6.398 1.00 0.00 H +HETATM 667 X128 SDP E 1 6.883 -1.869 -6.305 1.00 0.00 C +HETATM 668 X129 SDP E 1 6.190 -1.556 -5.529 1.00 0.00 H +HETATM 669 X130 SDP E 1 7.068 -0.942 -6.849 1.00 0.00 H +HETATM 670 X131 SDP E 1 6.138 -2.889 -7.249 1.00 0.00 C +HETATM 671 X132 SDP E 1 5.391 -2.361 -7.953 1.00 0.00 H +HETATM 672 X133 SDP E 1 5.638 -3.649 -6.677 1.00 0.00 H +HETATM 673 X134 SDP E 1 6.942 -3.390 -7.814 1.00 0.00 H +TER 674 SDP E 1 +ENDMDL +MODEL 5 +HETATM 1 X000 SDP A 1 0.083 7.742 2.215 1.00 0.00 C +HETATM 2 X001 SDP A 1 0.483 7.197 1.329 1.00 0.00 H +HETATM 3 X002 SDP A 1 0.116 7.056 3.046 1.00 0.00 H +HETATM 4 X003 SDP A 1 0.793 8.520 2.438 1.00 0.00 H +HETATM 5 X004 SDP A 1 -1.299 8.372 1.962 1.00 0.00 C +HETATM 6 X005 SDP A 1 -1.076 9.031 1.117 1.00 0.00 H +HETATM 7 X006 SDP A 1 -1.713 9.007 2.805 1.00 0.00 H +HETATM 8 X007 SDP A 1 -2.358 7.460 1.345 1.00 0.00 C +HETATM 9 X008 SDP A 1 -2.599 6.706 2.078 1.00 0.00 H +HETATM 10 X009 SDP A 1 -1.918 6.900 0.487 1.00 0.00 H +HETATM 11 X010 SDP A 1 -3.621 8.122 0.826 1.00 0.00 C +HETATM 12 X011 SDP A 1 -3.243 9.043 0.400 1.00 0.00 H +HETATM 13 X012 SDP A 1 -4.266 8.422 1.599 1.00 0.00 H +HETATM 14 X013 SDP A 1 -4.329 7.121 -0.131 1.00 0.00 C +HETATM 15 X014 SDP A 1 -5.426 7.361 -0.101 1.00 0.00 H +HETATM 16 X015 SDP A 1 -4.436 6.046 0.196 1.00 0.00 H +HETATM 17 X016 SDP A 1 -3.912 7.361 -1.620 1.00 0.00 C +HETATM 18 X017 SDP A 1 -2.874 7.531 -1.760 1.00 0.00 H +HETATM 19 X018 SDP A 1 -4.429 8.259 -2.030 1.00 0.00 H +HETATM 20 X019 SDP A 1 -4.305 6.321 -2.567 1.00 0.00 C +HETATM 21 X020 SDP A 1 -5.395 6.251 -2.582 1.00 0.00 H +HETATM 22 X021 SDP A 1 -3.892 5.359 -2.171 1.00 0.00 H +HETATM 23 X022 SDP A 1 -3.639 6.486 -3.923 1.00 0.00 C +HETATM 24 X023 SDP A 1 -2.537 6.221 -3.811 1.00 0.00 H +HETATM 25 X024 SDP A 1 -3.564 7.560 -4.198 1.00 0.00 H +HETATM 26 X025 SDP A 1 -4.229 5.568 -4.971 1.00 0.00 C +HETATM 27 X026 SDP A 1 -4.017 6.000 -5.991 1.00 0.00 H +HETATM 28 X027 SDP A 1 -5.305 5.360 -4.812 1.00 0.00 H +HETATM 29 X028 SDP A 1 -3.483 4.258 -5.156 1.00 0.00 C +HETATM 30 X029 SDP A 1 -2.471 4.537 -5.460 1.00 0.00 H +HETATM 31 X030 SDP A 1 -3.803 3.572 -6.002 1.00 0.00 H +HETATM 32 X031 SDP A 1 -3.314 3.284 -4.062 1.00 0.00 C +HETATM 33 X032 SDP A 1 -3.133 3.805 -3.101 1.00 0.00 H +HETATM 34 X033 SDP A 1 -2.433 2.720 -4.236 1.00 0.00 H +HETATM 35 X034 SDP A 1 -4.489 2.317 -3.909 1.00 0.00 C +HETATM 36 X035 SDP A 1 -5.379 2.873 -4.125 1.00 0.00 H +HETATM 37 X036 SDP A 1 -4.565 2.068 -2.814 1.00 0.00 H +HETATM 38 X037 SDP A 1 -4.407 1.006 -4.791 1.00 0.00 C +HETATM 39 X038 SDP A 1 -3.483 0.515 -4.578 1.00 0.00 H +HETATM 40 X039 SDP A 1 -4.362 1.320 -5.837 1.00 0.00 H +HETATM 41 X040 SDP A 1 -5.526 -0.009 -4.680 1.00 0.00 C +HETATM 42 X041 SDP A 1 -5.432 -0.521 -3.714 1.00 0.00 H +HETATM 43 X042 SDP A 1 -6.516 0.483 -4.587 1.00 0.00 H +HETATM 44 X043 SDP A 1 -5.619 -1.132 -5.735 1.00 0.00 C +HETATM 45 X044 SDP A 1 -6.428 -1.891 -5.500 1.00 0.00 H +HETATM 46 X045 SDP A 1 -4.731 -1.772 -5.675 1.00 0.00 H +HETATM 47 X046 SDP A 1 -5.841 -0.704 -7.143 1.00 0.00 C +HETATM 48 X047 SDP A 1 -5.865 -1.621 -7.721 1.00 0.00 H +HETATM 49 X048 SDP A 1 -4.928 -0.382 -7.475 1.00 0.00 H +HETATM 50 X049 SDP A 1 -7.089 0.225 -7.479 1.00 0.00 C +HETATM 51 X050 SDP A 1 -7.317 0.268 -8.518 1.00 0.00 H +HETATM 52 X051 SDP A 1 -7.853 -0.310 -7.003 1.00 0.00 H +HETATM 53 X052 SDP A 1 -6.940 1.646 -7.033 1.00 0.00 C +HETATM 54 X053 SDP A 1 -6.159 2.374 -7.590 1.00 0.00 O +HETATM 55 X054 SDP A 1 -7.778 2.061 -6.038 1.00 0.00 O +HETATM 56 X055 SDP A 1 -7.838 3.532 -5.703 1.00 0.00 C +HETATM 57 X056 SDP A 1 -8.506 4.040 -6.432 1.00 0.00 H +HETATM 58 X057 SDP A 1 -6.864 4.010 -5.812 1.00 0.00 H +HETATM 59 X058 SDP A 1 -8.486 3.595 -4.232 1.00 0.00 C +HETATM 60 X059 SDP A 1 -9.548 3.931 -4.236 1.00 0.00 H +HETATM 61 X060 SDP A 1 -7.780 4.611 -3.219 1.00 0.00 C +HETATM 62 X061 SDP A 1 -6.752 4.742 -3.511 1.00 0.00 H +HETATM 63 X062 SDP A 1 -7.827 4.025 -2.272 1.00 0.00 H +HETATM 64 X063 SDP A 1 -8.462 5.846 -3.181 1.00 0.00 O +HETATM 65 X064 SDP A 1 -8.441 6.944 -4.354 1.00 0.00 P +HETATM 66 X065 SDP A 1 -7.038 7.367 -4.558 1.00 0.00 O +HETATM 67 X066 SDP A 1 -7.368 8.248 -4.545 1.00 0.00 H +HETATM 68 X067 SDP A 1 -8.930 6.248 -5.558 1.00 0.00 O +HETATM 69 X068 SDP A 1 -8.894 8.277 -3.957 1.00 0.00 O +HETATM 70 X069 SDP A 1 -8.408 2.264 -3.556 1.00 0.00 O +HETATM 71 X070 SDP A 1 -9.257 1.327 -3.971 1.00 0.00 C +HETATM 72 X071 SDP A 1 -10.078 1.456 -4.883 1.00 0.00 O +HETATM 73 X072 SDP A 1 -5.077 6.826 5.332 1.00 0.00 C +HETATM 74 X073 SDP A 1 -6.031 7.075 5.786 1.00 0.00 H +HETATM 75 X074 SDP A 1 -5.223 6.254 3.914 1.00 0.00 C +HETATM 76 X075 SDP A 1 -4.307 5.858 3.497 1.00 0.00 H +HETATM 77 X076 SDP A 1 -5.508 7.002 3.162 1.00 0.00 H +HETATM 78 X077 SDP A 1 -6.173 5.108 4.036 1.00 0.00 C +HETATM 79 X078 SDP A 1 -6.134 4.530 4.962 1.00 0.00 H +HETATM 80 X079 SDP A 1 -7.172 4.804 3.228 1.00 0.00 C +HETATM 81 X080 SDP A 1 -7.784 3.961 3.489 1.00 0.00 H +HETATM 82 X081 SDP A 1 -7.313 5.249 1.816 1.00 0.00 C +HETATM 83 X082 SDP A 1 -7.009 6.320 1.712 1.00 0.00 H +HETATM 84 X083 SDP A 1 -8.334 5.126 1.512 1.00 0.00 H +HETATM 85 X084 SDP A 1 -6.439 4.499 0.938 1.00 0.00 C +HETATM 86 X085 SDP A 1 -5.434 4.799 1.088 1.00 0.00 H +HETATM 87 X086 SDP A 1 -6.737 3.454 0.154 1.00 0.00 C +HETATM 88 X087 SDP A 1 -5.925 3.085 -0.444 1.00 0.00 H +HETATM 89 X088 SDP A 1 -8.058 2.697 0.087 1.00 0.00 C +HETATM 90 X089 SDP A 1 -8.213 2.177 -0.908 1.00 0.00 H +HETATM 91 X090 SDP A 1 -8.940 3.279 0.256 1.00 0.00 H +HETATM 92 X091 SDP A 1 -8.115 1.670 1.174 1.00 0.00 C +HETATM 93 X092 SDP A 1 -7.295 1.658 1.886 1.00 0.00 H +HETATM 94 X093 SDP A 1 -9.114 0.804 1.403 1.00 0.00 C +HETATM 95 X094 SDP A 1 -8.963 0.134 2.253 1.00 0.00 H +HETATM 96 X095 SDP A 1 -10.418 0.416 0.753 1.00 0.00 C +HETATM 97 X096 SDP A 1 -11.107 0.411 1.563 1.00 0.00 H +HETATM 98 X097 SDP A 1 -10.380 -0.653 0.389 1.00 0.00 H +HETATM 99 X098 SDP A 1 -10.766 1.310 -0.415 1.00 0.00 C +HETATM 100 X099 SDP A 1 -11.132 2.303 -0.032 1.00 0.00 H +HETATM 101 X100 SDP A 1 -10.722 1.060 -1.694 1.00 0.00 C +HETATM 102 X101 SDP A 1 -11.179 1.754 -2.344 1.00 0.00 H +HETATM 103 X102 SDP A 1 -10.112 -0.216 -2.225 1.00 0.00 C +HETATM 104 X103 SDP A 1 -10.893 -0.833 -2.656 1.00 0.00 H +HETATM 105 X104 SDP A 1 -9.615 -0.830 -1.499 1.00 0.00 H +HETATM 106 X105 SDP A 1 -9.089 0.010 -3.312 1.00 0.00 C +HETATM 107 X106 SDP A 1 -8.876 -0.773 -4.027 1.00 0.00 H +HETATM 108 X107 SDP A 1 -8.125 0.159 -2.871 1.00 0.00 H +HETATM 109 X108 SDP A 1 -3.965 6.939 6.002 1.00 0.00 C +HETATM 110 X109 SDP A 1 -3.950 7.337 6.999 1.00 0.00 H +HETATM 111 X110 SDP A 1 -2.586 6.751 5.403 1.00 0.00 C +HETATM 112 X111 SDP A 1 -2.348 7.140 4.449 1.00 0.00 H +HETATM 113 X112 SDP A 1 -1.960 7.370 6.093 1.00 0.00 H +HETATM 114 X113 SDP A 1 -2.177 5.309 5.288 1.00 0.00 C +HETATM 115 X114 SDP A 1 -2.043 4.950 4.323 1.00 0.00 H +HETATM 116 X115 SDP A 1 -2.075 4.490 6.348 1.00 0.00 C +HETATM 117 X116 SDP A 1 -1.833 3.455 6.141 1.00 0.00 H +HETATM 118 X117 SDP A 1 -2.319 4.631 7.780 1.00 0.00 C +HETATM 119 X118 SDP A 1 -1.505 4.122 8.255 1.00 0.00 H +HETATM 120 X119 SDP A 1 -2.191 5.671 8.080 1.00 0.00 H +HETATM 121 X120 SDP A 1 -3.727 4.199 8.084 1.00 0.00 C +HETATM 122 X121 SDP A 1 -3.881 4.164 9.175 1.00 0.00 H +HETATM 123 X122 SDP A 1 -3.770 3.158 7.695 1.00 0.00 H +HETATM 124 X123 SDP A 1 -4.628 4.733 7.787 1.00 0.00 H +TER 125 SDP A 1 +HETATM 126 X000 SDP B 1 3.621 4.736 -8.077 1.00 0.00 C +HETATM 127 X001 SDP B 1 3.413 4.309 -9.122 1.00 0.00 H +HETATM 128 X002 SDP B 1 3.747 3.918 -7.427 1.00 0.00 H +HETATM 129 X003 SDP B 1 4.473 5.348 -8.190 1.00 0.00 H +HETATM 130 X004 SDP B 1 2.489 5.557 -7.508 1.00 0.00 C +HETATM 131 X005 SDP B 1 1.505 5.233 -7.834 1.00 0.00 H +HETATM 132 X006 SDP B 1 2.379 6.525 -8.037 1.00 0.00 H +HETATM 133 X007 SDP B 1 2.622 5.978 -6.014 1.00 0.00 C +HETATM 134 X008 SDP B 1 3.516 6.546 -5.946 1.00 0.00 H +HETATM 135 X009 SDP B 1 2.861 5.134 -5.466 1.00 0.00 H +HETATM 136 X010 SDP B 1 1.399 6.709 -5.406 1.00 0.00 C +HETATM 137 X011 SDP B 1 0.539 6.095 -5.642 1.00 0.00 H +HETATM 138 X012 SDP B 1 1.233 7.630 -5.938 1.00 0.00 H +HETATM 139 X013 SDP B 1 1.549 7.089 -3.909 1.00 0.00 C +HETATM 140 X014 SDP B 1 2.181 7.984 -3.765 1.00 0.00 H +HETATM 141 X015 SDP B 1 2.115 6.270 -3.433 1.00 0.00 H +HETATM 142 X016 SDP B 1 0.201 7.293 -3.186 1.00 0.00 C +HETATM 143 X017 SDP B 1 -0.585 7.041 -3.881 1.00 0.00 H +HETATM 144 X018 SDP B 1 0.050 8.386 -3.046 1.00 0.00 H +HETATM 145 X019 SDP B 1 0.139 6.486 -1.905 1.00 0.00 C +HETATM 146 X020 SDP B 1 -0.554 7.013 -1.203 1.00 0.00 H +HETATM 147 X021 SDP B 1 1.028 6.626 -1.417 1.00 0.00 H +HETATM 148 X022 SDP B 1 -0.333 5.009 -1.966 1.00 0.00 C +HETATM 149 X023 SDP B 1 0.100 4.388 -2.783 1.00 0.00 H +HETATM 150 X024 SDP B 1 -1.364 5.134 -2.198 1.00 0.00 H +HETATM 151 X025 SDP B 1 -0.115 4.271 -0.625 1.00 0.00 C +HETATM 152 X026 SDP B 1 -0.641 4.794 0.173 1.00 0.00 H +HETATM 153 X027 SDP B 1 0.958 4.270 -0.455 1.00 0.00 H +HETATM 154 X028 SDP B 1 -0.566 2.806 -0.545 1.00 0.00 C +HETATM 155 X029 SDP B 1 -0.144 2.386 0.363 1.00 0.00 H +HETATM 156 X030 SDP B 1 -0.041 2.215 -1.267 1.00 0.00 H +HETATM 157 X031 SDP B 1 -2.138 2.504 -0.573 1.00 0.00 C +HETATM 158 X032 SDP B 1 -2.437 1.516 -0.125 1.00 0.00 H +HETATM 159 X033 SDP B 1 -2.440 2.540 -1.575 1.00 0.00 H +HETATM 160 X034 SDP B 1 -3.095 3.522 0.098 1.00 0.00 C +HETATM 161 X035 SDP B 1 -4.095 3.244 -0.228 1.00 0.00 H +HETATM 162 X036 SDP B 1 -2.973 4.559 -0.343 1.00 0.00 H +HETATM 163 X037 SDP B 1 -3.169 3.690 1.574 1.00 0.00 C +HETATM 164 X038 SDP B 1 -3.645 4.668 1.794 1.00 0.00 H +HETATM 165 X039 SDP B 1 -2.131 3.738 2.004 1.00 0.00 H +HETATM 166 X040 SDP B 1 -4.001 2.483 2.199 1.00 0.00 C +HETATM 167 X041 SDP B 1 -3.571 1.517 1.898 1.00 0.00 H +HETATM 168 X042 SDP B 1 -5.021 2.481 1.828 1.00 0.00 H +HETATM 169 X043 SDP B 1 -3.870 2.639 3.712 1.00 0.00 C +HETATM 170 X044 SDP B 1 -4.296 3.513 3.996 1.00 0.00 H +HETATM 171 X045 SDP B 1 -2.790 2.753 3.867 1.00 0.00 H +HETATM 172 X046 SDP B 1 -4.539 1.578 4.621 1.00 0.00 C +HETATM 173 X047 SDP B 1 -4.534 1.983 5.659 1.00 0.00 H +HETATM 174 X048 SDP B 1 -3.937 0.645 4.634 1.00 0.00 H +HETATM 175 X049 SDP B 1 -5.981 1.330 4.180 1.00 0.00 C +HETATM 176 X050 SDP B 1 -6.444 2.286 4.173 1.00 0.00 H +HETATM 177 X051 SDP B 1 -6.029 0.888 3.180 1.00 0.00 H +HETATM 178 X052 SDP B 1 -6.783 0.387 5.124 1.00 0.00 C +HETATM 179 X053 SDP B 1 -7.514 0.825 5.969 1.00 0.00 O +HETATM 180 X054 SDP B 1 -6.686 -1.058 5.001 1.00 0.00 O +HETATM 181 X055 SDP B 1 -5.916 -1.658 3.858 1.00 0.00 C +HETATM 182 X056 SDP B 1 -5.466 -2.546 4.239 1.00 0.00 H +HETATM 183 X057 SDP B 1 -5.039 -0.973 3.638 1.00 0.00 H +HETATM 184 X058 SDP B 1 -6.742 -1.906 2.591 1.00 0.00 C +HETATM 185 X059 SDP B 1 -7.824 -1.737 2.712 1.00 0.00 H +HETATM 186 X060 SDP B 1 -6.525 -3.384 2.154 1.00 0.00 C +HETATM 187 X061 SDP B 1 -5.498 -3.612 2.129 1.00 0.00 H +HETATM 188 X062 SDP B 1 -7.060 -3.560 1.168 1.00 0.00 H +HETATM 189 X063 SDP B 1 -7.275 -4.289 2.967 1.00 0.00 O +HETATM 190 X064 SDP B 1 -6.709 -5.020 4.264 1.00 0.00 P +HETATM 191 X065 SDP B 1 -6.731 -3.879 5.308 1.00 0.00 O +HETATM 192 X066 SDP B 1 -6.506 -4.235 6.672 1.00 0.00 C +HETATM 193 X067 SDP B 1 -7.087 -5.175 6.875 1.00 0.00 H +HETATM 194 X068 SDP B 1 -6.949 -3.408 7.256 1.00 0.00 H +HETATM 195 X069 SDP B 1 -5.034 -4.567 7.181 1.00 0.00 C +HETATM 196 X070 SDP B 1 -4.828 -5.519 6.726 1.00 0.00 H +HETATM 197 X071 SDP B 1 -5.136 -4.624 8.240 1.00 0.00 H +HETATM 198 X072 SDP B 1 -3.924 -3.571 6.827 1.00 0.00 N +HETATM 199 X073 SDP B 1 -3.439 -3.771 5.434 1.00 0.00 C +HETATM 200 X074 SDP B 1 -4.250 -3.881 4.704 1.00 0.00 H +HETATM 201 X075 SDP B 1 -2.829 -4.684 5.430 1.00 0.00 H +HETATM 202 X076 SDP B 1 -2.787 -2.976 5.169 1.00 0.00 H +HETATM 203 X077 SDP B 1 -4.298 -2.171 7.002 1.00 0.00 C +HETATM 204 X078 SDP B 1 -3.478 -1.605 6.652 1.00 0.00 H +HETATM 205 X079 SDP B 1 -4.402 -2.001 8.074 1.00 0.00 H +HETATM 206 X080 SDP B 1 -5.121 -1.769 6.363 1.00 0.00 H +HETATM 207 X081 SDP B 1 -2.811 -3.739 7.790 1.00 0.00 C +HETATM 208 X082 SDP B 1 -2.116 -2.837 7.769 1.00 0.00 H +HETATM 209 X083 SDP B 1 -2.199 -4.642 7.550 1.00 0.00 H +HETATM 210 X084 SDP B 1 -3.240 -3.714 8.790 1.00 0.00 H +HETATM 211 X085 SDP B 1 -5.265 -5.350 4.001 1.00 0.00 O +HETATM 212 X086 SDP B 1 -7.682 -6.011 4.645 1.00 0.00 O +HETATM 213 X087 SDP B 1 -6.155 -1.098 1.535 1.00 0.00 O +HETATM 214 X088 SDP B 1 -6.670 -1.059 0.310 1.00 0.00 C +HETATM 215 X089 SDP B 1 -7.680 -1.685 -0.004 1.00 0.00 O +HETATM 216 X090 SDP B 1 -6.671 -6.371 -5.404 1.00 0.00 C +HETATM 217 X091 SDP B 1 -7.657 -6.799 -5.265 1.00 0.00 H +HETATM 218 X092 SDP B 1 -5.645 -7.004 -4.611 1.00 0.00 C +HETATM 219 X093 SDP B 1 -5.174 -6.224 -4.012 1.00 0.00 H +HETATM 220 X094 SDP B 1 -5.006 -7.494 -5.338 1.00 0.00 H +HETATM 221 X095 SDP B 1 -6.200 -8.054 -3.657 1.00 0.00 C +HETATM 222 X096 SDP B 1 -5.838 -9.084 -3.765 1.00 0.00 H +HETATM 223 X097 SDP B 1 -7.104 -7.812 -2.743 1.00 0.00 C +HETATM 224 X098 SDP B 1 -7.569 -8.673 -2.164 1.00 0.00 H +HETATM 225 X099 SDP B 1 -7.564 -6.507 -2.270 1.00 0.00 C +HETATM 226 X100 SDP B 1 -8.537 -6.568 -1.789 1.00 0.00 H +HETATM 227 X101 SDP B 1 -7.808 -5.888 -3.088 1.00 0.00 H +HETATM 228 X102 SDP B 1 -6.612 -5.898 -1.260 1.00 0.00 C +HETATM 229 X103 SDP B 1 -6.507 -6.565 -0.400 1.00 0.00 H +HETATM 230 X104 SDP B 1 -6.086 -4.649 -1.183 1.00 0.00 C +HETATM 231 X105 SDP B 1 -5.483 -4.362 -0.359 1.00 0.00 H +HETATM 232 X106 SDP B 1 -6.314 -3.609 -2.252 1.00 0.00 C +HETATM 233 X107 SDP B 1 -6.047 -2.651 -1.822 1.00 0.00 H +HETATM 234 X108 SDP B 1 -7.422 -3.544 -2.553 1.00 0.00 H +HETATM 235 X109 SDP B 1 -5.367 -3.685 -3.464 1.00 0.00 C +HETATM 236 X110 SDP B 1 -5.824 -3.933 -4.400 1.00 0.00 H +HETATM 237 X111 SDP B 1 -4.085 -3.327 -3.571 1.00 0.00 C +HETATM 238 X112 SDP B 1 -3.632 -3.306 -4.538 1.00 0.00 H +HETATM 239 X113 SDP B 1 -3.226 -2.946 -2.408 1.00 0.00 C +HETATM 240 X114 SDP B 1 -2.326 -3.483 -2.521 1.00 0.00 H +HETATM 241 X115 SDP B 1 -3.642 -3.186 -1.414 1.00 0.00 H +HETATM 242 X116 SDP B 1 -3.075 -1.468 -2.514 1.00 0.00 C +HETATM 243 X117 SDP B 1 -2.472 -1.187 -3.488 1.00 0.00 H +HETATM 244 X118 SDP B 1 -3.538 -0.529 -1.753 1.00 0.00 C +HETATM 245 X119 SDP B 1 -3.380 0.524 -2.022 1.00 0.00 H +HETATM 246 X120 SDP B 1 -4.327 -0.646 -0.516 1.00 0.00 C +HETATM 247 X121 SDP B 1 -4.214 -1.703 -0.213 1.00 0.00 H +HETATM 248 X122 SDP B 1 -3.898 0.024 0.199 1.00 0.00 H +HETATM 249 X123 SDP B 1 -5.770 -0.243 -0.670 1.00 0.00 C +HETATM 250 X124 SDP B 1 -5.807 0.897 -0.431 1.00 0.00 H +HETATM 251 X125 SDP B 1 -6.209 -0.466 -1.682 1.00 0.00 H +HETATM 252 X126 SDP B 1 -6.462 -5.436 -6.333 1.00 0.00 C +HETATM 253 X127 SDP B 1 -7.123 -4.978 -6.976 1.00 0.00 H +HETATM 254 X128 SDP B 1 -5.085 -5.040 -6.651 1.00 0.00 C +HETATM 255 X129 SDP B 1 -5.109 -4.014 -6.948 1.00 0.00 H +HETATM 256 X130 SDP B 1 -4.572 -4.954 -5.730 1.00 0.00 H +HETATM 257 X131 SDP B 1 -4.395 -5.997 -7.554 1.00 0.00 C +HETATM 258 X132 SDP B 1 -4.991 -6.738 -7.974 1.00 0.00 H +HETATM 259 X133 SDP B 1 -3.093 -5.967 -7.793 1.00 0.00 C +HETATM 260 X134 SDP B 1 -2.688 -6.809 -8.396 1.00 0.00 H +HETATM 261 X135 SDP B 1 -2.094 -5.024 -7.270 1.00 0.00 C +HETATM 262 X136 SDP B 1 -1.358 -4.920 -8.087 1.00 0.00 H +HETATM 263 X137 SDP B 1 -2.655 -4.086 -7.032 1.00 0.00 H +HETATM 264 X138 SDP B 1 -1.614 -5.579 -5.953 1.00 0.00 C +HETATM 265 X139 SDP B 1 -0.886 -4.956 -5.409 1.00 0.00 H +HETATM 266 X140 SDP B 1 -1.260 -6.647 -6.004 1.00 0.00 H +HETATM 267 X141 SDP B 1 -2.461 -5.563 -5.175 1.00 0.00 H +TER 268 SDP B 1 +HETATM 269 X000 SDP C 1 0.416 3.253 -5.034 1.00 0.00 C +HETATM 270 X001 SDP C 1 1.396 3.670 -4.833 1.00 0.00 H +HETATM 271 X002 SDP C 1 0.401 2.426 -4.374 1.00 0.00 H +HETATM 272 X003 SDP C 1 -0.458 3.893 -4.795 1.00 0.00 H +HETATM 273 X004 SDP C 1 0.250 2.645 -6.362 1.00 0.00 C +HETATM 274 X005 SDP C 1 1.080 1.943 -6.400 1.00 0.00 H +HETATM 275 X006 SDP C 1 0.551 3.379 -7.062 1.00 0.00 H +HETATM 276 X007 SDP C 1 -1.005 1.979 -6.706 1.00 0.00 C +HETATM 277 X008 SDP C 1 -1.770 2.689 -6.687 1.00 0.00 H +HETATM 278 X009 SDP C 1 -1.338 1.315 -5.894 1.00 0.00 H +HETATM 279 X010 SDP C 1 -1.066 1.198 -7.930 1.00 0.00 C +HETATM 280 X011 SDP C 1 -0.163 0.651 -8.107 1.00 0.00 H +HETATM 281 X012 SDP C 1 -1.185 1.942 -8.662 1.00 0.00 H +HETATM 282 X013 SDP C 1 -2.170 0.106 -7.936 1.00 0.00 C +HETATM 283 X014 SDP C 1 -2.527 -0.072 -8.952 1.00 0.00 H +HETATM 284 X015 SDP C 1 -3.128 0.462 -7.480 1.00 0.00 H +HETATM 285 X016 SDP C 1 -1.770 -1.320 -7.475 1.00 0.00 C +HETATM 286 X017 SDP C 1 -1.043 -1.731 -8.161 1.00 0.00 H +HETATM 287 X018 SDP C 1 -2.678 -1.916 -7.681 1.00 0.00 H +HETATM 288 X019 SDP C 1 -1.341 -1.521 -6.018 1.00 0.00 C +HETATM 289 X020 SDP C 1 -1.562 -2.548 -5.762 1.00 0.00 H +HETATM 290 X021 SDP C 1 -1.992 -1.023 -5.392 1.00 0.00 H +HETATM 291 X022 SDP C 1 0.106 -1.100 -5.704 1.00 0.00 C +HETATM 292 X023 SDP C 1 0.327 -0.349 -6.361 1.00 0.00 H +HETATM 293 X024 SDP C 1 0.682 -1.994 -5.955 1.00 0.00 H +HETATM 294 X025 SDP C 1 0.253 -0.470 -4.285 1.00 0.00 C +HETATM 295 X026 SDP C 1 -0.484 0.265 -3.998 1.00 0.00 H +HETATM 296 X027 SDP C 1 1.188 0.039 -4.313 1.00 0.00 H +HETATM 297 X028 SDP C 1 0.310 -1.558 -3.242 1.00 0.00 C +HETATM 298 X029 SDP C 1 1.232 -2.148 -3.374 1.00 0.00 H +HETATM 299 X030 SDP C 1 -0.554 -2.150 -3.354 1.00 0.00 H +HETATM 300 X031 SDP C 1 0.214 -1.118 -1.829 1.00 0.00 C +HETATM 301 X032 SDP C 1 -0.639 -0.427 -1.675 1.00 0.00 H +HETATM 302 X033 SDP C 1 1.014 -0.368 -1.654 1.00 0.00 H +HETATM 303 X034 SDP C 1 0.083 -2.143 -0.761 1.00 0.00 C +HETATM 304 X035 SDP C 1 -0.915 -2.080 -0.317 1.00 0.00 H +HETATM 305 X036 SDP C 1 0.355 -3.174 -1.071 1.00 0.00 H +HETATM 306 X037 SDP C 1 1.141 -1.894 0.336 1.00 0.00 C +HETATM 307 X038 SDP C 1 1.054 -0.861 0.708 1.00 0.00 H +HETATM 308 X039 SDP C 1 2.080 -2.001 -0.128 1.00 0.00 H +HETATM 309 X040 SDP C 1 1.028 -2.899 1.438 1.00 0.00 C +HETATM 310 X041 SDP C 1 -0.029 -2.803 1.744 1.00 0.00 H +HETATM 311 X042 SDP C 1 1.199 -3.941 1.077 1.00 0.00 H +HETATM 312 X043 SDP C 1 1.916 -2.660 2.605 1.00 0.00 C +HETATM 313 X044 SDP C 1 2.976 -2.835 2.370 1.00 0.00 H +HETATM 314 X045 SDP C 1 1.830 -1.618 2.854 1.00 0.00 H +HETATM 315 X046 SDP C 1 1.736 -3.527 3.813 1.00 0.00 C +HETATM 316 X047 SDP C 1 2.429 -3.161 4.514 1.00 0.00 H +HETATM 317 X048 SDP C 1 2.028 -4.492 3.585 1.00 0.00 H +HETATM 318 X049 SDP C 1 0.250 -3.459 4.253 1.00 0.00 C +HETATM 319 X050 SDP C 1 -0.573 -3.572 3.541 1.00 0.00 H +HETATM 320 X051 SDP C 1 0.168 -4.315 4.927 1.00 0.00 H +HETATM 321 X052 SDP C 1 -0.036 -2.256 5.128 1.00 0.00 C +HETATM 322 X053 SDP C 1 -0.816 -2.339 5.998 1.00 0.00 O +HETATM 323 X054 SDP C 1 0.490 -1.111 4.720 1.00 0.00 O +HETATM 324 X055 SDP C 1 0.518 0.037 5.600 1.00 0.00 C +HETATM 325 X056 SDP C 1 0.871 -0.208 6.576 1.00 0.00 H +HETATM 326 X057 SDP C 1 1.354 0.644 5.231 1.00 0.00 H +HETATM 327 X058 SDP C 1 -0.728 1.030 5.536 1.00 0.00 C +HETATM 328 X059 SDP C 1 -0.407 2.044 5.241 1.00 0.00 H +HETATM 329 X060 SDP C 1 -1.550 1.002 6.791 1.00 0.00 C +HETATM 330 X061 SDP C 1 -1.170 1.782 7.421 1.00 0.00 H +HETATM 331 X062 SDP C 1 -2.605 1.211 6.509 1.00 0.00 H +HETATM 332 X063 SDP C 1 -1.529 -0.247 7.465 1.00 0.00 O +HETATM 333 X064 SDP C 1 -1.630 -0.269 9.051 1.00 0.00 P +HETATM 334 X065 SDP C 1 -0.214 -0.881 9.404 1.00 0.00 O +HETATM 335 X066 SDP C 1 0.646 -0.374 10.454 1.00 0.00 C +HETATM 336 X067 SDP C 1 0.054 0.134 11.215 1.00 0.00 H +HETATM 337 X068 SDP C 1 1.200 -1.233 10.958 1.00 0.00 H +HETATM 338 X069 SDP C 1 1.616 0.758 9.979 1.00 0.00 C +HETATM 339 X070 SDP C 1 2.065 0.467 9.052 1.00 0.00 H +HETATM 340 X071 SDP C 1 2.359 0.827 10.796 1.00 0.00 H +HETATM 341 X072 SDP C 1 0.818 2.043 9.599 1.00 0.00 N +HETATM 342 X073 SDP C 1 0.732 2.078 8.581 1.00 0.00 H +HETATM 343 X074 SDP C 1 1.406 2.905 9.797 1.00 0.00 H +HETATM 344 X075 SDP C 1 -0.192 2.050 9.846 1.00 0.00 H +HETATM 345 X076 SDP C 1 -1.662 1.089 9.654 1.00 0.00 O +HETATM 346 X077 SDP C 1 -2.721 -1.158 9.397 1.00 0.00 O +HETATM 347 X078 SDP C 1 -1.563 0.580 4.464 1.00 0.00 O +HETATM 348 X079 SDP C 1 -1.061 0.829 3.232 1.00 0.00 C +HETATM 349 X080 SDP C 1 -0.355 1.785 2.972 1.00 0.00 O +HETATM 350 X081 SDP C 1 -5.437 -8.884 1.194 1.00 0.00 C +HETATM 351 X082 SDP C 1 -6.377 -9.466 1.401 1.00 0.00 H +HETATM 352 X083 SDP C 1 -4.938 -8.266 2.461 1.00 0.00 C +HETATM 353 X084 SDP C 1 -5.783 -8.349 3.178 1.00 0.00 H +HETATM 354 X085 SDP C 1 -4.750 -7.233 2.255 1.00 0.00 H +HETATM 355 X086 SDP C 1 -3.723 -9.023 3.056 1.00 0.00 C +HETATM 356 X087 SDP C 1 -3.602 -10.088 2.707 1.00 0.00 H +HETATM 357 X088 SDP C 1 -2.774 -8.559 3.875 1.00 0.00 C +HETATM 358 X089 SDP C 1 -2.065 -9.164 4.464 1.00 0.00 H +HETATM 359 X090 SDP C 1 -2.771 -7.132 4.333 1.00 0.00 C +HETATM 360 X091 SDP C 1 -3.275 -7.175 5.292 1.00 0.00 H +HETATM 361 X092 SDP C 1 -3.314 -6.529 3.641 1.00 0.00 H +HETATM 362 X093 SDP C 1 -1.315 -6.734 4.421 1.00 0.00 C +HETATM 363 X094 SDP C 1 -0.806 -6.699 5.386 1.00 0.00 H +HETATM 364 X095 SDP C 1 -0.535 -6.585 3.329 1.00 0.00 C +HETATM 365 X096 SDP C 1 0.543 -6.302 3.390 1.00 0.00 H +HETATM 366 X097 SDP C 1 -0.944 -6.881 1.872 1.00 0.00 C +HETATM 367 X098 SDP C 1 -2.042 -7.025 1.884 1.00 0.00 H +HETATM 368 X099 SDP C 1 -0.414 -7.834 1.500 1.00 0.00 H +HETATM 369 X100 SDP C 1 -0.708 -5.837 0.887 1.00 0.00 C +HETATM 370 X101 SDP C 1 0.219 -5.874 0.370 1.00 0.00 H +HETATM 371 X102 SDP C 1 -1.573 -4.793 0.675 1.00 0.00 C +HETATM 372 X103 SDP C 1 -1.364 -4.055 -0.102 1.00 0.00 H +HETATM 373 X104 SDP C 1 -2.921 -4.663 1.281 1.00 0.00 C +HETATM 374 X105 SDP C 1 -3.412 -5.571 1.767 1.00 0.00 H +HETATM 375 X106 SDP C 1 -3.548 -4.542 0.451 1.00 0.00 H +HETATM 376 X107 SDP C 1 -2.941 -3.531 2.203 1.00 0.00 C +HETATM 377 X108 SDP C 1 -3.144 -3.774 3.217 1.00 0.00 H +HETATM 378 X109 SDP C 1 -2.673 -2.315 1.816 1.00 0.00 C +HETATM 379 X110 SDP C 1 -2.477 -2.021 0.832 1.00 0.00 H +HETATM 380 X111 SDP C 1 -2.490 -1.153 2.795 1.00 0.00 C +HETATM 381 X112 SDP C 1 -2.286 -1.458 3.881 1.00 0.00 H +HETATM 382 X113 SDP C 1 -3.319 -0.443 2.684 1.00 0.00 H +HETATM 383 X114 SDP C 1 -1.332 -0.300 2.306 1.00 0.00 C +HETATM 384 X115 SDP C 1 -0.447 -0.833 2.099 1.00 0.00 H +HETATM 385 X116 SDP C 1 -1.535 0.050 1.264 1.00 0.00 H +HETATM 386 X117 SDP C 1 -4.934 -8.725 -0.032 1.00 0.00 C +HETATM 387 X118 SDP C 1 -5.324 -9.223 -0.891 1.00 0.00 H +HETATM 388 X119 SDP C 1 -3.624 -8.040 -0.310 1.00 0.00 C +HETATM 389 X120 SDP C 1 -3.639 -6.968 -0.332 1.00 0.00 H +HETATM 390 X121 SDP C 1 -2.902 -8.339 0.475 1.00 0.00 H +HETATM 391 X122 SDP C 1 -3.127 -8.477 -1.666 1.00 0.00 C +HETATM 392 X123 SDP C 1 -3.303 -9.484 -1.887 1.00 0.00 H +HETATM 393 X124 SDP C 1 -2.358 -7.679 -2.486 1.00 0.00 C +HETATM 394 X125 SDP C 1 -2.019 -8.141 -3.427 1.00 0.00 H +HETATM 395 X126 SDP C 1 -1.936 -6.301 -2.398 1.00 0.00 C +HETATM 396 X127 SDP C 1 -2.433 -5.729 -3.194 1.00 0.00 H +HETATM 397 X128 SDP C 1 -2.361 -5.835 -1.527 1.00 0.00 H +HETATM 398 X129 SDP C 1 -0.529 -5.930 -2.515 1.00 0.00 C +HETATM 399 X130 SDP C 1 0.046 -6.264 -1.663 1.00 0.00 H +HETATM 400 X131 SDP C 1 -0.360 -4.822 -2.629 1.00 0.00 H +HETATM 401 X132 SDP C 1 -0.083 -6.287 -3.364 1.00 0.00 H +TER 402 SDP C 1 +HETATM 403 X000 SDP D 1 2.145 -1.178 -8.883 1.00 0.00 C +HETATM 404 X001 SDP D 1 1.944 -1.211 -9.976 1.00 0.00 H +HETATM 405 X002 SDP D 1 1.132 -1.134 -8.497 1.00 0.00 H +HETATM 406 X003 SDP D 1 2.664 -2.147 -8.709 1.00 0.00 H +HETATM 407 X004 SDP D 1 3.115 -0.089 -8.444 1.00 0.00 C +HETATM 408 X005 SDP D 1 2.674 0.886 -8.781 1.00 0.00 H +HETATM 409 X006 SDP D 1 4.087 -0.121 -8.981 1.00 0.00 H +HETATM 410 X007 SDP D 1 3.350 0.045 -6.904 1.00 0.00 C +HETATM 411 X008 SDP D 1 3.474 -0.927 -6.372 1.00 0.00 H +HETATM 412 X009 SDP D 1 2.471 0.570 -6.496 1.00 0.00 H +HETATM 413 X010 SDP D 1 4.508 0.974 -6.587 1.00 0.00 C +HETATM 414 X011 SDP D 1 4.429 1.950 -7.131 1.00 0.00 H +HETATM 415 X012 SDP D 1 5.407 0.495 -7.095 1.00 0.00 H +HETATM 416 X013 SDP D 1 4.778 1.209 -5.115 1.00 0.00 C +HETATM 417 X014 SDP D 1 5.789 1.631 -5.103 1.00 0.00 H +HETATM 418 X015 SDP D 1 4.797 0.249 -4.582 1.00 0.00 H +HETATM 419 X016 SDP D 1 3.860 2.276 -4.398 1.00 0.00 C +HETATM 420 X017 SDP D 1 2.899 1.793 -4.330 1.00 0.00 H +HETATM 421 X018 SDP D 1 3.699 3.138 -5.077 1.00 0.00 H +HETATM 422 X019 SDP D 1 4.369 2.760 -3.149 1.00 0.00 C +HETATM 423 X020 SDP D 1 5.377 3.123 -3.402 1.00 0.00 H +HETATM 424 X021 SDP D 1 4.509 1.922 -2.406 1.00 0.00 H +HETATM 425 X022 SDP D 1 3.425 3.874 -2.560 1.00 0.00 C +HETATM 426 X023 SDP D 1 2.363 3.643 -2.673 1.00 0.00 H +HETATM 427 X024 SDP D 1 3.551 4.781 -3.100 1.00 0.00 H +HETATM 428 X025 SDP D 1 3.665 4.152 -1.101 1.00 0.00 C +HETATM 429 X026 SDP D 1 4.421 3.449 -0.865 1.00 0.00 H +HETATM 430 X027 SDP D 1 2.835 3.678 -0.546 1.00 0.00 H +HETATM 431 X028 SDP D 1 4.061 5.558 -0.732 1.00 0.00 C +HETATM 432 X029 SDP D 1 3.561 6.165 -1.466 1.00 0.00 H +HETATM 433 X030 SDP D 1 5.112 5.620 -1.021 1.00 0.00 H +HETATM 434 X031 SDP D 1 3.926 5.760 0.737 1.00 0.00 C +HETATM 435 X032 SDP D 1 4.333 4.899 1.265 1.00 0.00 H +HETATM 436 X033 SDP D 1 2.959 5.631 0.977 1.00 0.00 H +HETATM 437 X034 SDP D 1 4.631 7.050 1.202 1.00 0.00 C +HETATM 438 X035 SDP D 1 4.302 7.857 0.522 1.00 0.00 H +HETATM 439 X036 SDP D 1 5.646 6.815 0.949 1.00 0.00 H +HETATM 440 X037 SDP D 1 4.479 7.394 2.639 1.00 0.00 C +HETATM 441 X038 SDP D 1 3.448 7.137 2.881 1.00 0.00 H +HETATM 442 X039 SDP D 1 4.496 8.465 2.764 1.00 0.00 H +HETATM 443 X040 SDP D 1 5.364 6.629 3.637 1.00 0.00 C +HETATM 444 X041 SDP D 1 5.210 5.558 3.503 1.00 0.00 H +HETATM 445 X042 SDP D 1 6.383 6.782 3.332 1.00 0.00 H +HETATM 446 X043 SDP D 1 5.248 6.932 5.159 1.00 0.00 C +HETATM 447 X044 SDP D 1 4.196 7.232 5.524 1.00 0.00 H +HETATM 448 X045 SDP D 1 5.846 7.898 5.431 1.00 0.00 H +HETATM 449 X046 SDP D 1 5.788 5.716 5.986 1.00 0.00 C +HETATM 450 X047 SDP D 1 5.051 4.950 5.872 1.00 0.00 H +HETATM 451 X048 SDP D 1 5.782 6.067 7.014 1.00 0.00 H +HETATM 452 X049 SDP D 1 7.195 5.242 5.578 1.00 0.00 C +HETATM 453 X050 SDP D 1 7.216 5.176 4.475 1.00 0.00 H +HETATM 454 X051 SDP D 1 7.931 5.946 5.857 1.00 0.00 H +HETATM 455 X052 SDP D 1 7.488 3.836 6.175 1.00 0.00 C +HETATM 456 X053 SDP D 1 8.623 3.430 6.438 1.00 0.00 O +HETATM 457 X054 SDP D 1 6.378 3.095 6.180 1.00 0.00 O +HETATM 458 X055 SDP D 1 6.304 1.775 6.701 1.00 0.00 C +HETATM 459 X056 SDP D 1 6.348 1.810 7.755 1.00 0.00 H +HETATM 460 X057 SDP D 1 7.090 1.065 6.338 1.00 0.00 H +HETATM 461 X058 SDP D 1 4.950 1.234 6.298 1.00 0.00 C +HETATM 462 X059 SDP D 1 4.945 0.162 6.439 1.00 0.00 H +HETATM 463 X060 SDP D 1 3.811 1.753 7.159 1.00 0.00 C +HETATM 464 X061 SDP D 1 4.150 1.661 8.208 1.00 0.00 H +HETATM 465 X062 SDP D 1 2.952 1.119 7.053 1.00 0.00 H +HETATM 466 X063 SDP D 1 3.545 3.156 6.883 1.00 0.00 O +HETATM 467 X064 SDP D 1 2.143 3.755 7.394 1.00 0.00 P +HETATM 468 X065 SDP D 1 1.946 5.073 6.506 1.00 0.00 O +HETATM 469 X066 SDP D 1 1.293 5.063 5.296 1.00 0.00 C +HETATM 470 X067 SDP D 1 1.282 6.108 4.998 1.00 0.00 H +HETATM 471 X068 SDP D 1 0.341 4.650 5.408 1.00 0.00 H +HETATM 472 X069 SDP D 1 2.057 4.160 4.238 1.00 0.00 C +HETATM 473 X070 SDP D 1 1.820 3.096 4.485 1.00 0.00 H +HETATM 474 X071 SDP D 1 3.446 4.420 4.508 1.00 0.00 O +HETATM 475 X072 SDP D 1 3.687 4.157 5.418 1.00 0.00 H +HETATM 476 X073 SDP D 1 1.620 4.525 2.802 1.00 0.00 C +HETATM 477 X074 SDP D 1 2.208 4.048 2.071 1.00 0.00 H +HETATM 478 X075 SDP D 1 1.927 5.574 2.769 1.00 0.00 H +HETATM 479 X076 SDP D 1 2.295 4.156 8.793 1.00 0.00 O +HETATM 480 X077 SDP D 1 1.047 2.820 7.087 1.00 0.00 O +HETATM 481 X078 SDP D 1 4.720 1.573 4.884 1.00 0.00 O +HETATM 482 X079 SDP D 1 4.045 0.799 4.021 1.00 0.00 C +HETATM 483 X080 SDP D 1 3.655 -0.321 4.126 1.00 0.00 O +HETATM 484 X081 SDP D 1 0.203 4.413 2.764 1.00 0.00 O +HETATM 485 X082 SDP D 1 -0.078 3.537 2.996 1.00 0.00 H +HETATM 486 X083 SDP D 1 1.936 -8.688 -1.215 1.00 0.00 C +HETATM 487 X084 SDP D 1 1.048 -9.000 -0.662 1.00 0.00 H +HETATM 488 X085 SDP D 1 3.133 -8.560 -0.313 1.00 0.00 C +HETATM 489 X086 SDP D 1 3.858 -7.974 -0.867 1.00 0.00 H +HETATM 490 X087 SDP D 1 3.644 -9.503 -0.217 1.00 0.00 H +HETATM 491 X088 SDP D 1 2.725 -7.811 0.983 1.00 0.00 C +HETATM 492 X089 SDP D 1 2.305 -8.473 1.727 1.00 0.00 H +HETATM 493 X090 SDP D 1 2.896 -6.523 1.284 1.00 0.00 C +HETATM 494 X091 SDP D 1 2.501 -6.147 2.158 1.00 0.00 H +HETATM 495 X092 SDP D 1 3.529 -5.548 0.385 1.00 0.00 C +HETATM 496 X093 SDP D 1 4.434 -5.908 -0.056 1.00 0.00 H +HETATM 497 X094 SDP D 1 3.770 -4.681 0.990 1.00 0.00 H +HETATM 498 X095 SDP D 1 2.550 -5.014 -0.651 1.00 0.00 C +HETATM 499 X096 SDP D 1 1.592 -5.460 -0.740 1.00 0.00 H +HETATM 500 X097 SDP D 1 2.757 -4.082 -1.576 1.00 0.00 C +HETATM 501 X098 SDP D 1 1.894 -3.791 -2.183 1.00 0.00 H +HETATM 502 X099 SDP D 1 3.929 -3.200 -1.625 1.00 0.00 C +HETATM 503 X100 SDP D 1 4.778 -3.822 -1.952 1.00 0.00 H +HETATM 504 X101 SDP D 1 4.252 -2.998 -0.628 1.00 0.00 H +HETATM 505 X102 SDP D 1 3.658 -1.927 -2.456 1.00 0.00 C +HETATM 506 X103 SDP D 1 3.508 -2.103 -3.528 1.00 0.00 H +HETATM 507 X104 SDP D 1 3.601 -0.652 -2.085 1.00 0.00 C +HETATM 508 X105 SDP D 1 3.383 0.046 -2.843 1.00 0.00 H +HETATM 509 X106 SDP D 1 3.853 -0.040 -0.730 1.00 0.00 C +HETATM 510 X107 SDP D 1 4.795 0.467 -0.706 1.00 0.00 H +HETATM 511 X108 SDP D 1 3.991 -0.859 -0.067 1.00 0.00 H +HETATM 512 X109 SDP D 1 2.721 0.985 -0.515 1.00 0.00 C +HETATM 513 X110 SDP D 1 2.391 1.402 -1.405 1.00 0.00 H +HETATM 514 X111 SDP D 1 2.249 1.326 0.723 1.00 0.00 C +HETATM 515 X112 SDP D 1 1.510 2.100 0.873 1.00 0.00 H +HETATM 516 X113 SDP D 1 2.685 0.804 2.000 1.00 0.00 C +HETATM 517 X114 SDP D 1 2.921 -0.243 1.742 1.00 0.00 H +HETATM 518 X115 SDP D 1 1.786 0.709 2.661 1.00 0.00 H +HETATM 519 X116 SDP D 1 3.807 1.439 2.737 1.00 0.00 C +HETATM 520 X117 SDP D 1 4.633 1.315 2.005 1.00 0.00 H +HETATM 521 X118 SDP D 1 3.688 2.504 2.865 1.00 0.00 H +HETATM 522 X119 SDP D 1 1.779 -8.279 -2.478 1.00 0.00 C +HETATM 523 X120 SDP D 1 0.746 -8.285 -2.871 1.00 0.00 H +HETATM 524 X121 SDP D 1 2.769 -7.595 -3.321 1.00 0.00 C +HETATM 525 X122 SDP D 1 3.121 -6.683 -2.825 1.00 0.00 H +HETATM 526 X123 SDP D 1 3.739 -8.149 -3.304 1.00 0.00 H +HETATM 527 X124 SDP D 1 2.278 -7.274 -4.707 1.00 0.00 C +HETATM 528 X125 SDP D 1 2.001 -8.203 -5.205 1.00 0.00 H +HETATM 529 X126 SDP D 1 2.043 -6.126 -5.251 1.00 0.00 C +HETATM 530 X127 SDP D 1 1.597 -6.091 -6.185 1.00 0.00 H +HETATM 531 X128 SDP D 1 2.466 -4.885 -4.618 1.00 0.00 C +HETATM 532 X129 SDP D 1 3.306 -4.892 -3.948 1.00 0.00 H +HETATM 533 X130 SDP D 1 1.636 -4.445 -4.050 1.00 0.00 H +HETATM 534 X131 SDP D 1 2.899 -3.886 -5.626 1.00 0.00 C +HETATM 535 X132 SDP D 1 3.413 -3.052 -5.129 1.00 0.00 H +HETATM 536 X133 SDP D 1 2.175 -3.458 -6.302 1.00 0.00 H +HETATM 537 X134 SDP D 1 3.596 -4.317 -6.218 1.00 0.00 H +TER 538 SDP D 1 +HETATM 539 X000 SDP E 1 5.584 7.154 -4.052 1.00 0.00 C +HETATM 540 X001 SDP E 1 5.808 7.912 -3.269 1.00 0.00 H +HETATM 541 X002 SDP E 1 4.570 6.932 -3.738 1.00 0.00 H +HETATM 542 X003 SDP E 1 5.724 7.619 -4.994 1.00 0.00 H +HETATM 543 X004 SDP E 1 6.509 5.966 -3.975 1.00 0.00 C +HETATM 544 X005 SDP E 1 6.083 5.381 -3.186 1.00 0.00 H +HETATM 545 X006 SDP E 1 7.535 6.299 -3.760 1.00 0.00 H +HETATM 546 X007 SDP E 1 6.511 5.134 -5.236 1.00 0.00 C +HETATM 547 X008 SDP E 1 6.554 5.821 -6.130 1.00 0.00 H +HETATM 548 X009 SDP E 1 5.524 4.617 -5.163 1.00 0.00 H +HETATM 549 X010 SDP E 1 7.649 4.068 -5.327 1.00 0.00 C +HETATM 550 X011 SDP E 1 7.548 3.462 -4.400 1.00 0.00 H +HETATM 551 X012 SDP E 1 8.670 4.478 -5.365 1.00 0.00 H +HETATM 552 X013 SDP E 1 7.589 3.063 -6.483 1.00 0.00 C +HETATM 553 X014 SDP E 1 7.905 3.520 -7.361 1.00 0.00 H +HETATM 554 X015 SDP E 1 6.574 2.665 -6.737 1.00 0.00 H +HETATM 555 X016 SDP E 1 8.567 1.873 -6.341 1.00 0.00 C +HETATM 556 X017 SDP E 1 9.514 2.310 -6.307 1.00 0.00 H +HETATM 557 X018 SDP E 1 8.524 1.336 -7.201 1.00 0.00 H +HETATM 558 X019 SDP E 1 8.285 0.870 -5.236 1.00 0.00 C +HETATM 559 X020 SDP E 1 8.883 -0.071 -5.523 1.00 0.00 H +HETATM 560 X021 SDP E 1 7.271 0.508 -5.160 1.00 0.00 H +HETATM 561 X022 SDP E 1 8.750 1.185 -3.836 1.00 0.00 C +HETATM 562 X023 SDP E 1 9.029 2.217 -3.814 1.00 0.00 H +HETATM 563 X024 SDP E 1 9.675 0.575 -3.718 1.00 0.00 H +HETATM 564 X025 SDP E 1 7.808 0.866 -2.658 1.00 0.00 C +HETATM 565 X026 SDP E 1 7.596 -0.219 -2.603 1.00 0.00 H +HETATM 566 X027 SDP E 1 6.779 1.242 -2.976 1.00 0.00 H +HETATM 567 X028 SDP E 1 8.143 1.469 -1.370 1.00 0.00 C +HETATM 568 X029 SDP E 1 8.995 1.139 -0.895 1.00 0.00 H +HETATM 569 X030 SDP E 1 7.341 0.912 -0.777 1.00 0.00 H +HETATM 570 X031 SDP E 1 7.972 3.044 -1.290 1.00 0.00 C +HETATM 571 X032 SDP E 1 6.893 3.336 -1.632 1.00 0.00 H +HETATM 572 X033 SDP E 1 8.686 3.554 -2.023 1.00 0.00 H +HETATM 573 X034 SDP E 1 8.166 3.608 0.112 1.00 0.00 C +HETATM 574 X035 SDP E 1 8.354 4.685 -0.017 1.00 0.00 H +HETATM 575 X036 SDP E 1 9.115 3.289 0.474 1.00 0.00 H +HETATM 576 X037 SDP E 1 6.967 3.293 1.085 1.00 0.00 C +HETATM 577 X038 SDP E 1 6.280 2.612 0.607 1.00 0.00 H +HETATM 578 X039 SDP E 1 6.390 4.200 1.212 1.00 0.00 H +HETATM 579 X040 SDP E 1 7.354 2.725 2.463 1.00 0.00 C +HETATM 580 X041 SDP E 1 7.922 3.600 2.826 1.00 0.00 H +HETATM 581 X042 SDP E 1 6.469 2.572 3.118 1.00 0.00 H +HETATM 582 X043 SDP E 1 8.139 1.348 2.491 1.00 0.00 C +HETATM 583 X044 SDP E 1 9.217 1.335 2.159 1.00 0.00 H +HETATM 584 X045 SDP E 1 7.627 0.716 1.797 1.00 0.00 H +HETATM 585 X046 SDP E 1 8.097 0.620 3.826 1.00 0.00 C +HETATM 586 X047 SDP E 1 7.051 0.352 3.973 1.00 0.00 H +HETATM 587 X048 SDP E 1 8.419 1.296 4.602 1.00 0.00 H +HETATM 588 X049 SDP E 1 9.003 -0.606 3.985 1.00 0.00 C +HETATM 589 X050 SDP E 1 8.785 -1.226 3.099 1.00 0.00 H +HETATM 590 X051 SDP E 1 10.054 -0.348 4.024 1.00 0.00 H +HETATM 591 X052 SDP E 1 8.567 -1.568 5.032 1.00 0.00 C +HETATM 592 X053 SDP E 1 9.131 -2.646 5.059 1.00 0.00 O +HETATM 593 X054 SDP E 1 7.773 -1.042 5.974 1.00 0.00 O +HETATM 594 X055 SDP E 1 6.888 -1.862 6.838 1.00 0.00 C +HETATM 595 X056 SDP E 1 6.406 -1.179 7.521 1.00 0.00 H +HETATM 596 X057 SDP E 1 7.497 -2.626 7.348 1.00 0.00 H +HETATM 597 X058 SDP E 1 5.938 -2.596 5.911 1.00 0.00 C +HETATM 598 X059 SDP E 1 6.370 -3.592 5.732 1.00 0.00 H +HETATM 599 X060 SDP E 1 4.550 -2.813 6.485 1.00 0.00 C +HETATM 600 X061 SDP E 1 4.104 -3.769 6.188 1.00 0.00 H +HETATM 601 X062 SDP E 1 3.761 -2.124 6.098 1.00 0.00 H +HETATM 602 X063 SDP E 1 4.552 -2.708 7.852 1.00 0.00 O +HETATM 603 X064 SDP E 1 3.327 -2.089 8.651 1.00 0.00 P +HETATM 604 X065 SDP E 1 2.846 -3.365 9.535 1.00 0.00 O +HETATM 605 X066 SDP E 1 2.484 -4.612 8.944 1.00 0.00 C +HETATM 606 X067 SDP E 1 3.310 -5.022 8.460 1.00 0.00 H +HETATM 607 X068 SDP E 1 2.221 -5.442 9.600 1.00 0.00 H +HETATM 608 X069 SDP E 1 1.367 -4.432 7.907 1.00 0.00 C +HETATM 609 X070 SDP E 1 1.738 -4.030 6.963 1.00 0.00 H +HETATM 610 X071 SDP E 1 0.323 -3.345 8.263 1.00 0.00 N +HETATM 611 X072 SDP E 1 0.051 -3.306 9.223 1.00 0.00 H +HETATM 612 X073 SDP E 1 0.879 -2.461 8.008 1.00 0.00 H +HETATM 613 X074 SDP E 1 -0.469 -3.314 7.641 1.00 0.00 H +HETATM 614 X075 SDP E 1 0.799 -5.726 7.340 1.00 0.00 C +HETATM 615 X076 SDP E 1 2.297 -1.763 7.642 1.00 0.00 O +HETATM 616 X077 SDP E 1 3.798 -1.049 9.604 1.00 0.00 O +HETATM 617 X078 SDP E 1 5.806 -1.959 4.631 1.00 0.00 O +HETATM 618 X079 SDP E 1 5.456 -2.697 3.584 1.00 0.00 C +HETATM 619 X080 SDP E 1 5.204 -3.924 3.651 1.00 0.00 O +HETATM 620 X081 SDP E 1 -0.358 -5.890 7.626 1.00 0.00 O +HETATM 621 X082 SDP E 1 1.532 -6.309 6.590 1.00 0.00 O +HETATM 622 X083 SDP E 1 5.882 -5.412 -3.853 1.00 0.00 C +HETATM 623 X084 SDP E 1 4.993 -5.899 -4.248 1.00 0.00 H +HETATM 624 X085 SDP E 1 6.973 -6.304 -3.448 1.00 0.00 C +HETATM 625 X086 SDP E 1 7.959 -5.803 -3.215 1.00 0.00 H +HETATM 626 X087 SDP E 1 7.209 -6.925 -4.345 1.00 0.00 H +HETATM 627 X088 SDP E 1 6.441 -7.190 -2.386 1.00 0.00 C +HETATM 628 X089 SDP E 1 5.721 -7.963 -2.651 1.00 0.00 H +HETATM 629 X090 SDP E 1 6.794 -6.969 -1.114 1.00 0.00 C +HETATM 630 X091 SDP E 1 6.287 -7.493 -0.273 1.00 0.00 H +HETATM 631 X092 SDP E 1 7.612 -5.828 -0.672 1.00 0.00 C +HETATM 632 X093 SDP E 1 7.220 -4.889 -0.927 1.00 0.00 H +HETATM 633 X094 SDP E 1 8.572 -5.744 -1.188 1.00 0.00 H +HETATM 634 X095 SDP E 1 7.686 -5.715 0.736 1.00 0.00 C +HETATM 635 X096 SDP E 1 6.723 -5.622 1.197 1.00 0.00 H +HETATM 636 X097 SDP E 1 8.751 -5.458 1.523 1.00 0.00 C +HETATM 637 X098 SDP E 1 8.664 -5.422 2.624 1.00 0.00 H +HETATM 638 X099 SDP E 1 10.130 -5.201 1.091 1.00 0.00 C +HETATM 639 X100 SDP E 1 10.782 -6.134 1.114 1.00 0.00 H +HETATM 640 X101 SDP E 1 10.574 -4.569 1.827 1.00 0.00 H +HETATM 641 X102 SDP E 1 10.359 -4.636 -0.322 1.00 0.00 C +HETATM 642 X103 SDP E 1 10.867 -5.380 -0.959 1.00 0.00 H +HETATM 643 X104 SDP E 1 10.080 -3.369 -0.737 1.00 0.00 C +HETATM 644 X105 SDP E 1 10.416 -3.168 -1.790 1.00 0.00 H +HETATM 645 X106 SDP E 1 9.404 -2.371 0.133 1.00 0.00 C +HETATM 646 X107 SDP E 1 10.037 -1.453 0.256 1.00 0.00 H +HETATM 647 X108 SDP E 1 9.246 -2.721 1.128 1.00 0.00 H +HETATM 648 X109 SDP E 1 8.031 -1.940 -0.380 1.00 0.00 C +HETATM 649 X110 SDP E 1 8.151 -1.313 -1.230 1.00 0.00 H +HETATM 650 X111 SDP E 1 6.779 -2.030 0.155 1.00 0.00 C +HETATM 651 X112 SDP E 1 5.922 -1.577 -0.300 1.00 0.00 H +HETATM 652 X113 SDP E 1 6.459 -2.751 1.404 1.00 0.00 C +HETATM 653 X114 SDP E 1 7.358 -3.091 1.910 1.00 0.00 H +HETATM 654 X115 SDP E 1 5.948 -3.673 1.221 1.00 0.00 H +HETATM 655 X116 SDP E 1 5.637 -1.882 2.318 1.00 0.00 C +HETATM 656 X117 SDP E 1 6.180 -0.999 2.637 1.00 0.00 H +HETATM 657 X118 SDP E 1 4.734 -1.546 1.847 1.00 0.00 H +HETATM 658 X119 SDP E 1 6.020 -4.060 -3.917 1.00 0.00 C +HETATM 659 X120 SDP E 1 5.140 -3.591 -4.365 1.00 0.00 H +HETATM 660 X121 SDP E 1 7.181 -3.145 -3.453 1.00 0.00 C +HETATM 661 X122 SDP E 1 6.837 -2.116 -3.384 1.00 0.00 H +HETATM 662 X123 SDP E 1 7.509 -3.212 -2.416 1.00 0.00 H +HETATM 663 X124 SDP E 1 8.314 -3.159 -4.425 1.00 0.00 C +HETATM 664 X125 SDP E 1 9.236 -3.566 -4.011 1.00 0.00 H +HETATM 665 X126 SDP E 1 8.238 -2.827 -5.725 1.00 0.00 C +HETATM 666 X127 SDP E 1 9.112 -2.870 -6.318 1.00 0.00 H +HETATM 667 X128 SDP E 1 7.042 -2.233 -6.343 1.00 0.00 C +HETATM 668 X129 SDP E 1 6.301 -2.096 -5.606 1.00 0.00 H +HETATM 669 X130 SDP E 1 7.362 -1.278 -6.789 1.00 0.00 H +HETATM 670 X131 SDP E 1 6.453 -3.024 -7.520 1.00 0.00 C +HETATM 671 X132 SDP E 1 5.627 -2.437 -7.977 1.00 0.00 H +HETATM 672 X133 SDP E 1 6.107 -3.943 -7.180 1.00 0.00 H +HETATM 673 X134 SDP E 1 7.237 -3.142 -8.298 1.00 0.00 H +TER 674 SDP E 1 +ENDMDL +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 10 11 +CONECT 9 8 +CONECT 10 8 +CONECT 11 8 12 13 14 +CONECT 12 11 +CONECT 13 11 +CONECT 14 11 15 16 17 +CONECT 15 14 +CONECT 16 14 +CONECT 17 14 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 22 23 +CONECT 21 20 +CONECT 22 20 +CONECT 23 20 24 25 26 +CONECT 24 23 +CONECT 25 23 +CONECT 26 23 27 28 29 +CONECT 27 26 +CONECT 28 26 +CONECT 29 26 30 31 32 +CONECT 30 29 +CONECT 31 29 +CONECT 32 29 33 34 35 +CONECT 33 32 +CONECT 34 32 +CONECT 35 32 36 37 38 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 40 41 +CONECT 39 38 +CONECT 40 38 +CONECT 41 38 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 45 46 47 +CONECT 45 44 +CONECT 46 44 +CONECT 47 44 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 51 52 53 +CONECT 51 50 +CONECT 52 50 +CONECT 53 50 54 55 +CONECT 54 53 +CONECT 55 53 56 +CONECT 56 55 57 58 59 +CONECT 57 56 +CONECT 58 56 +CONECT 59 56 60 61 70 +CONECT 60 59 +CONECT 61 59 62 63 64 +CONECT 62 61 +CONECT 63 61 +CONECT 64 61 65 +CONECT 65 64 66 68 69 +CONECT 66 65 67 +CONECT 67 66 +CONECT 68 65 +CONECT 69 65 +CONECT 70 59 71 +CONECT 71 70 72 106 +CONECT 72 71 +CONECT 73 74 75 109 +CONECT 74 73 +CONECT 75 73 76 77 78 +CONECT 76 75 +CONECT 77 75 +CONECT 78 75 79 80 +CONECT 79 78 +CONECT 80 78 81 82 +CONECT 81 80 +CONECT 82 80 83 84 85 +CONECT 83 82 +CONECT 84 82 +CONECT 85 82 86 87 +CONECT 86 85 +CONECT 87 85 88 89 +CONECT 88 87 +CONECT 89 87 90 91 92 +CONECT 90 89 +CONECT 91 89 +CONECT 92 89 93 94 +CONECT 93 92 +CONECT 94 92 95 96 +CONECT 95 94 +CONECT 96 94 97 98 99 +CONECT 97 96 +CONECT 98 96 +CONECT 99 96 100 101 +CONECT 100 99 +CONECT 101 99 102 103 +CONECT 102 101 +CONECT 103 101 104 105 106 +CONECT 104 103 +CONECT 105 103 +CONECT 106 71 103 107 108 +CONECT 107 106 +CONECT 108 106 +CONECT 109 73 110 111 +CONECT 110 109 +CONECT 111 109 112 113 114 +CONECT 112 111 +CONECT 113 111 +CONECT 114 111 115 116 +CONECT 115 114 +CONECT 116 114 117 118 +CONECT 117 116 +CONECT 118 116 119 120 121 +CONECT 119 118 +CONECT 120 118 +CONECT 121 118 122 123 124 +CONECT 122 121 +CONECT 123 121 +CONECT 124 121 +CONECT 126 127 128 129 130 +CONECT 127 126 +CONECT 128 126 +CONECT 129 126 +CONECT 130 126 131 132 133 +CONECT 131 130 +CONECT 132 130 +CONECT 133 130 134 135 136 +CONECT 134 133 +CONECT 135 133 +CONECT 136 133 137 138 139 +CONECT 137 136 +CONECT 138 136 +CONECT 139 136 140 141 142 +CONECT 140 139 +CONECT 141 139 +CONECT 142 139 143 144 145 +CONECT 143 142 +CONECT 144 142 +CONECT 145 142 146 147 148 +CONECT 146 145 +CONECT 147 145 +CONECT 148 145 149 150 151 +CONECT 149 148 +CONECT 150 148 +CONECT 151 148 152 153 154 +CONECT 152 151 +CONECT 153 151 +CONECT 154 151 155 156 157 +CONECT 155 154 +CONECT 156 154 +CONECT 157 154 158 159 160 +CONECT 158 157 +CONECT 159 157 +CONECT 160 157 161 162 163 +CONECT 161 160 +CONECT 162 160 +CONECT 163 160 164 165 166 +CONECT 164 163 +CONECT 165 163 +CONECT 166 163 167 168 169 +CONECT 167 166 +CONECT 168 166 +CONECT 169 166 170 171 172 +CONECT 170 169 +CONECT 171 169 +CONECT 172 169 173 174 175 +CONECT 173 172 +CONECT 174 172 +CONECT 175 172 176 177 178 +CONECT 176 175 +CONECT 177 175 +CONECT 178 175 179 180 +CONECT 179 178 +CONECT 180 178 181 +CONECT 181 180 182 183 184 +CONECT 182 181 +CONECT 183 181 +CONECT 184 181 185 186 213 +CONECT 185 184 +CONECT 186 184 187 188 189 +CONECT 187 186 +CONECT 188 186 +CONECT 189 186 190 +CONECT 190 189 191 211 212 +CONECT 191 190 192 +CONECT 192 191 193 194 195 +CONECT 193 192 +CONECT 194 192 +CONECT 195 192 196 197 198 +CONECT 196 195 +CONECT 197 195 +CONECT 198 195 199 203 207 +CONECT 199 198 200 201 202 +CONECT 200 199 +CONECT 201 199 +CONECT 202 199 +CONECT 203 198 204 205 206 +CONECT 204 203 +CONECT 205 203 +CONECT 206 203 +CONECT 207 198 208 209 210 +CONECT 208 207 +CONECT 209 207 +CONECT 210 207 +CONECT 211 190 +CONECT 212 190 +CONECT 213 184 214 +CONECT 214 213 215 249 +CONECT 215 214 +CONECT 216 217 218 252 +CONECT 217 216 +CONECT 218 216 219 220 221 +CONECT 219 218 +CONECT 220 218 +CONECT 221 218 222 223 +CONECT 222 221 +CONECT 223 221 224 225 +CONECT 224 223 +CONECT 225 223 226 227 228 +CONECT 226 225 +CONECT 227 225 +CONECT 228 225 229 230 +CONECT 229 228 +CONECT 230 228 231 232 +CONECT 231 230 +CONECT 232 230 233 234 235 +CONECT 233 232 +CONECT 234 232 +CONECT 235 232 236 237 +CONECT 236 235 +CONECT 237 235 238 239 +CONECT 238 237 +CONECT 239 237 240 241 242 +CONECT 240 239 +CONECT 241 239 +CONECT 242 239 243 244 +CONECT 243 242 +CONECT 244 242 245 246 +CONECT 245 244 +CONECT 246 244 247 248 249 +CONECT 247 246 +CONECT 248 246 +CONECT 249 214 246 250 251 +CONECT 250 249 +CONECT 251 249 +CONECT 252 216 253 254 +CONECT 253 252 +CONECT 254 252 255 256 257 +CONECT 255 254 +CONECT 256 254 +CONECT 257 254 258 259 +CONECT 258 257 +CONECT 259 257 260 261 +CONECT 260 259 +CONECT 261 259 262 263 264 +CONECT 262 261 +CONECT 263 261 +CONECT 264 261 265 266 267 +CONECT 265 264 +CONECT 266 264 +CONECT 267 264 +CONECT 269 270 271 272 273 +CONECT 270 269 +CONECT 271 269 +CONECT 272 269 +CONECT 273 269 274 275 276 +CONECT 274 273 +CONECT 275 273 +CONECT 276 273 277 278 279 +CONECT 277 276 +CONECT 278 276 +CONECT 279 276 280 281 282 +CONECT 280 279 +CONECT 281 279 +CONECT 282 279 283 284 285 +CONECT 283 282 +CONECT 284 282 +CONECT 285 282 286 287 288 +CONECT 286 285 +CONECT 287 285 +CONECT 288 285 289 290 291 +CONECT 289 288 +CONECT 290 288 +CONECT 291 288 292 293 294 +CONECT 292 291 +CONECT 293 291 +CONECT 294 291 295 296 297 +CONECT 295 294 +CONECT 296 294 +CONECT 297 294 298 299 300 +CONECT 298 297 +CONECT 299 297 +CONECT 300 297 301 302 303 +CONECT 301 300 +CONECT 302 300 +CONECT 303 300 304 305 306 +CONECT 304 303 +CONECT 305 303 +CONECT 306 303 307 308 309 +CONECT 307 306 +CONECT 308 306 +CONECT 309 306 310 311 312 +CONECT 310 309 +CONECT 311 309 +CONECT 312 309 313 314 315 +CONECT 313 312 +CONECT 314 312 +CONECT 315 312 316 317 318 +CONECT 316 315 +CONECT 317 315 +CONECT 318 315 319 320 321 +CONECT 319 318 +CONECT 320 318 +CONECT 321 318 322 323 +CONECT 322 321 +CONECT 323 321 324 +CONECT 324 323 325 326 327 +CONECT 325 324 +CONECT 326 324 +CONECT 327 324 328 329 347 +CONECT 328 327 +CONECT 329 327 330 331 332 +CONECT 330 329 +CONECT 331 329 +CONECT 332 329 333 +CONECT 333 332 334 345 346 +CONECT 334 333 335 +CONECT 335 334 336 337 338 +CONECT 336 335 +CONECT 337 335 +CONECT 338 335 339 340 341 +CONECT 339 338 +CONECT 340 338 +CONECT 341 338 342 343 344 +CONECT 342 341 +CONECT 343 341 +CONECT 344 341 +CONECT 345 333 +CONECT 346 333 +CONECT 347 327 348 +CONECT 348 347 349 383 +CONECT 349 348 +CONECT 350 351 352 386 +CONECT 351 350 +CONECT 352 350 353 354 355 +CONECT 353 352 +CONECT 354 352 +CONECT 355 352 356 357 +CONECT 356 355 +CONECT 357 355 358 359 +CONECT 358 357 +CONECT 359 357 360 361 362 +CONECT 360 359 +CONECT 361 359 +CONECT 362 359 363 364 +CONECT 363 362 +CONECT 364 362 365 366 +CONECT 365 364 +CONECT 366 364 367 368 369 +CONECT 367 366 +CONECT 368 366 +CONECT 369 366 370 371 +CONECT 370 369 +CONECT 371 369 372 373 +CONECT 372 371 +CONECT 373 371 374 375 376 +CONECT 374 373 +CONECT 375 373 +CONECT 376 373 377 378 +CONECT 377 376 +CONECT 378 376 379 380 +CONECT 379 378 +CONECT 380 378 381 382 383 +CONECT 381 380 +CONECT 382 380 +CONECT 383 348 380 384 385 +CONECT 384 383 +CONECT 385 383 +CONECT 386 350 387 388 +CONECT 387 386 +CONECT 388 386 389 390 391 +CONECT 389 388 +CONECT 390 388 +CONECT 391 388 392 393 +CONECT 392 391 +CONECT 393 391 394 395 +CONECT 394 393 +CONECT 395 393 396 397 398 +CONECT 396 395 +CONECT 397 395 +CONECT 398 395 399 400 401 +CONECT 399 398 +CONECT 400 398 +CONECT 401 398 +CONECT 403 404 405 406 407 +CONECT 404 403 +CONECT 405 403 +CONECT 406 403 +CONECT 407 403 408 409 410 +CONECT 408 407 +CONECT 409 407 +CONECT 410 407 411 412 413 +CONECT 411 410 +CONECT 412 410 +CONECT 413 410 414 415 416 +CONECT 414 413 +CONECT 415 413 +CONECT 416 413 417 418 419 +CONECT 417 416 +CONECT 418 416 +CONECT 419 416 420 421 422 +CONECT 420 419 +CONECT 421 419 +CONECT 422 419 423 424 425 +CONECT 423 422 +CONECT 424 422 +CONECT 425 422 426 427 428 +CONECT 426 425 +CONECT 427 425 +CONECT 428 425 429 430 431 +CONECT 429 428 +CONECT 430 428 +CONECT 431 428 432 433 434 +CONECT 432 431 +CONECT 433 431 +CONECT 434 431 435 436 437 +CONECT 435 434 +CONECT 436 434 +CONECT 437 434 438 439 440 +CONECT 438 437 +CONECT 439 437 +CONECT 440 437 441 442 443 +CONECT 441 440 +CONECT 442 440 +CONECT 443 440 444 445 446 +CONECT 444 443 +CONECT 445 443 +CONECT 446 443 447 448 449 +CONECT 447 446 +CONECT 448 446 +CONECT 449 446 450 451 452 +CONECT 450 449 +CONECT 451 449 +CONECT 452 449 453 454 455 +CONECT 453 452 +CONECT 454 452 +CONECT 455 452 456 457 +CONECT 456 455 +CONECT 457 455 458 +CONECT 458 457 459 460 461 +CONECT 459 458 +CONECT 460 458 +CONECT 461 458 462 463 481 +CONECT 462 461 +CONECT 463 461 464 465 466 +CONECT 464 463 +CONECT 465 463 +CONECT 466 463 467 +CONECT 467 466 468 479 480 +CONECT 468 467 469 +CONECT 469 468 470 471 472 +CONECT 470 469 +CONECT 471 469 +CONECT 472 469 473 474 476 +CONECT 473 472 +CONECT 474 472 475 +CONECT 475 474 +CONECT 476 472 477 478 484 +CONECT 477 476 +CONECT 478 476 +CONECT 479 467 +CONECT 480 467 +CONECT 481 461 482 +CONECT 482 481 483 519 +CONECT 483 482 +CONECT 484 476 485 +CONECT 485 484 +CONECT 486 487 488 522 +CONECT 487 486 +CONECT 488 486 489 490 491 +CONECT 489 488 +CONECT 490 488 +CONECT 491 488 492 493 +CONECT 492 491 +CONECT 493 491 494 495 +CONECT 494 493 +CONECT 495 493 496 497 498 +CONECT 496 495 +CONECT 497 495 +CONECT 498 495 499 500 +CONECT 499 498 +CONECT 500 498 501 502 +CONECT 501 500 +CONECT 502 500 503 504 505 +CONECT 503 502 +CONECT 504 502 +CONECT 505 502 506 507 +CONECT 506 505 +CONECT 507 505 508 509 +CONECT 508 507 +CONECT 509 507 510 511 512 +CONECT 510 509 +CONECT 511 509 +CONECT 512 509 513 514 +CONECT 513 512 +CONECT 514 512 515 516 +CONECT 515 514 +CONECT 516 514 517 518 519 +CONECT 517 516 +CONECT 518 516 +CONECT 519 482 516 520 521 +CONECT 520 519 +CONECT 521 519 +CONECT 522 486 523 524 +CONECT 523 522 +CONECT 524 522 525 526 527 +CONECT 525 524 +CONECT 526 524 +CONECT 527 524 528 529 +CONECT 528 527 +CONECT 529 527 530 531 +CONECT 530 529 +CONECT 531 529 532 533 534 +CONECT 532 531 +CONECT 533 531 +CONECT 534 531 535 536 537 +CONECT 535 534 +CONECT 536 534 +CONECT 537 534 +CONECT 539 540 541 542 543 +CONECT 540 539 +CONECT 541 539 +CONECT 542 539 +CONECT 543 539 544 545 546 +CONECT 544 543 +CONECT 545 543 +CONECT 546 543 547 548 549 +CONECT 547 546 +CONECT 548 546 +CONECT 549 546 550 551 552 +CONECT 550 549 +CONECT 551 549 +CONECT 552 549 553 554 555 +CONECT 553 552 +CONECT 554 552 +CONECT 555 552 556 557 558 +CONECT 556 555 +CONECT 557 555 +CONECT 558 555 559 560 561 +CONECT 559 558 +CONECT 560 558 +CONECT 561 558 562 563 564 +CONECT 562 561 +CONECT 563 561 +CONECT 564 561 565 566 567 +CONECT 565 564 +CONECT 566 564 +CONECT 567 564 568 569 570 +CONECT 568 567 +CONECT 569 567 +CONECT 570 567 571 572 573 +CONECT 571 570 +CONECT 572 570 +CONECT 573 570 574 575 576 +CONECT 574 573 +CONECT 575 573 +CONECT 576 573 577 578 579 +CONECT 577 576 +CONECT 578 576 +CONECT 579 576 580 581 582 +CONECT 580 579 +CONECT 581 579 +CONECT 582 579 583 584 585 +CONECT 583 582 +CONECT 584 582 +CONECT 585 582 586 587 588 +CONECT 586 585 +CONECT 587 585 +CONECT 588 585 589 590 591 +CONECT 589 588 +CONECT 590 588 +CONECT 591 588 592 593 +CONECT 592 591 +CONECT 593 591 594 +CONECT 594 593 595 596 597 +CONECT 595 594 +CONECT 596 594 +CONECT 597 594 598 599 617 +CONECT 598 597 +CONECT 599 597 600 601 602 +CONECT 600 599 +CONECT 601 599 +CONECT 602 599 603 +CONECT 603 602 604 615 616 +CONECT 604 603 605 +CONECT 605 604 606 607 608 +CONECT 606 605 +CONECT 607 605 +CONECT 608 605 609 610 614 +CONECT 609 608 +CONECT 610 608 611 612 613 +CONECT 611 610 +CONECT 612 610 +CONECT 613 610 +CONECT 614 608 620 621 +CONECT 615 603 +CONECT 616 603 +CONECT 617 597 618 +CONECT 618 617 619 655 +CONECT 619 618 +CONECT 620 614 +CONECT 621 614 +CONECT 622 623 624 658 +CONECT 623 622 +CONECT 624 622 625 626 627 +CONECT 625 624 +CONECT 626 624 +CONECT 627 624 628 629 +CONECT 628 627 +CONECT 629 627 630 631 +CONECT 630 629 +CONECT 631 629 632 633 634 +CONECT 632 631 +CONECT 633 631 +CONECT 634 631 635 636 +CONECT 635 634 +CONECT 636 634 637 638 +CONECT 637 636 +CONECT 638 636 639 640 641 +CONECT 639 638 +CONECT 640 638 +CONECT 641 638 642 643 +CONECT 642 641 +CONECT 643 641 644 645 +CONECT 644 643 +CONECT 645 643 646 647 648 +CONECT 646 645 +CONECT 647 645 +CONECT 648 645 649 650 +CONECT 649 648 +CONECT 650 648 651 652 +CONECT 651 650 +CONECT 652 650 653 654 655 +CONECT 653 652 +CONECT 654 652 +CONECT 655 618 652 656 657 +CONECT 656 655 +CONECT 657 655 +CONECT 658 622 659 660 +CONECT 659 658 +CONECT 660 658 661 662 663 +CONECT 661 660 +CONECT 662 660 +CONECT 663 660 664 665 +CONECT 664 663 +CONECT 665 663 666 667 +CONECT 666 665 +CONECT 667 665 668 669 670 +CONECT 668 667 +CONECT 669 667 +CONECT 670 667 671 672 673 +CONECT 671 670 +CONECT 672 670 +CONECT 673 670 +END diff --git a/amber/test/cases/nucleic.04/test.pdb b/amber/test/cases/nucleic.04/test.pdb index 3bc928bb..45da6a32 100644 --- a/amber/test/cases/nucleic.04/test.pdb +++ b/amber/test/cases/nucleic.04/test.pdb @@ -1,3872 +1,3872 @@ REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 MODEL 1 -HETATM 1 H5T RA5 A 1 -9.389 -13.774 1.136 1.00 0.00 H -HETATM 2 O5' RA5 A 1 -9.925 -13.550 1.898 1.00 0.00 O -HETATM 3 C5' RA5 A 1 -10.554 -12.235 1.703 1.00 0.00 C -HETATM 4 H5'1 RA5 A 1 -11.553 -12.345 1.283 1.00 0.00 H -HETATM 5 H5'2 RA5 A 1 -9.896 -11.703 1.011 1.00 0.00 H -HETATM 6 C4' RA5 A 1 -10.657 -11.479 3.035 1.00 0.00 C -HETATM 7 H4' RA5 A 1 -10.743 -12.195 3.844 1.00 0.00 H -HETATM 8 O4' RA5 A 1 -9.434 -10.686 3.313 1.00 0.00 O -HETATM 9 C1' RA5 A 1 -9.816 -9.781 4.359 1.00 0.00 C -HETATM 10 H1' RA5 A 1 -9.569 -10.113 5.357 1.00 0.00 H -HETATM 11 N9 RA5 A 1 -9.137 -8.540 4.139 1.00 0.00 N -HETATM 12 C8 RA5 A 1 -9.193 -7.686 3.047 1.00 0.00 C -HETATM 13 H8 RA5 A 1 -9.874 -7.912 2.211 1.00 0.00 H -HETATM 14 N7 RA5 A 1 -8.439 -6.597 3.216 1.00 0.00 N -HETATM 15 C5 RA5 A 1 -7.783 -6.783 4.472 1.00 0.00 C -HETATM 16 C6 RA5 A 1 -6.886 -6.053 5.308 1.00 0.00 C -HETATM 17 N6 RA5 A 1 -6.523 -4.815 4.984 1.00 0.00 N -HETATM 18 H61 RA5 A 1 -5.905 -4.297 5.672 1.00 0.00 H -HETATM 19 H62 RA5 A 1 -6.906 -4.344 4.180 1.00 0.00 H -HETATM 20 N1 RA5 A 1 -6.476 -6.544 6.484 1.00 0.00 N -HETATM 21 C2 RA5 A 1 -6.803 -7.781 6.768 1.00 0.00 C -HETATM 22 H2 RA5 A 1 -6.522 -8.115 7.801 1.00 0.00 H -HETATM 23 N3 RA5 A 1 -7.684 -8.574 6.148 1.00 0.00 N -HETATM 24 C4 RA5 A 1 -8.137 -8.011 4.977 1.00 0.00 C -HETATM 25 C3' RA5 A 1 -11.799 -10.449 3.119 1.00 0.00 C -HETATM 26 H3' RA5 A 1 -11.703 -9.791 2.264 1.00 0.00 H -HETATM 27 C2' RA5 A 1 -11.348 -9.674 4.340 1.00 0.00 C -HETATM 28 H2'1 RA5 A 1 -11.742 -8.695 4.299 1.00 0.00 H -HETATM 29 O2' RA5 A 1 -11.798 -10.285 5.580 1.00 0.00 O -HETATM 30 HO'2 RA5 A 1 -11.383 -11.144 5.586 1.00 0.00 H -HETATM 31 O3' RA5 A 1 -13.152 -10.917 3.213 1.00 0.00 O -HETATM 32 P RA A 2 -14.250 -10.923 1.980 1.00 0.00 P -HETATM 33 O1P RA A 2 -15.270 -11.902 2.489 1.00 0.00 O -HETATM 34 O2P RA A 2 -13.473 -11.243 0.770 1.00 0.00 O -HETATM 35 O5' RA A 2 -15.012 -9.518 1.651 1.00 0.00 O -HETATM 36 C5' RA A 2 -14.312 -8.366 0.985 1.00 0.00 C -HETATM 37 H5'1 RA A 2 -13.373 -8.159 1.512 1.00 0.00 H -HETATM 38 H5'2 RA A 2 -14.020 -8.645 -0.038 1.00 0.00 H -HETATM 39 C4' RA A 2 -15.257 -7.161 1.138 1.00 0.00 C -HETATM 40 H4' RA A 2 -16.256 -7.588 1.121 1.00 0.00 H -HETATM 41 O4' RA A 2 -15.176 -6.423 2.400 1.00 0.00 O -HETATM 42 C1' RA A 2 -15.772 -5.122 2.165 1.00 0.00 C -HETATM 43 H1' RA A 2 -16.616 -5.073 2.854 1.00 0.00 H -HETATM 44 N9 RA A 2 -14.927 -4.009 2.636 1.00 0.00 N -HETATM 45 C8 RA A 2 -13.557 -3.906 2.773 1.00 0.00 C -HETATM 46 H8 RA A 2 -12.837 -4.569 2.303 1.00 0.00 H -HETATM 47 N7 RA A 2 -13.163 -2.812 3.362 1.00 0.00 N -HETATM 48 C5 RA A 2 -14.352 -2.163 3.684 1.00 0.00 C -HETATM 49 C6 RA A 2 -14.681 -0.887 4.261 1.00 0.00 C -HETATM 50 N6 RA A 2 -13.677 -0.091 4.576 1.00 0.00 N -HETATM 51 H61 RA A 2 -13.819 0.906 4.569 1.00 0.00 H -HETATM 52 H62 RA A 2 -12.819 -0.360 4.073 1.00 0.00 H -HETATM 53 N1 RA A 2 -15.938 -0.574 4.528 1.00 0.00 N -HETATM 54 C2 RA A 2 -16.910 -1.484 4.166 1.00 0.00 C -HETATM 55 H2 RA A 2 -17.878 -0.994 4.277 1.00 0.00 H -HETATM 56 N3 RA A 2 -16.767 -2.654 3.578 1.00 0.00 N -HETATM 57 C4 RA A 2 -15.418 -2.902 3.292 1.00 0.00 C -HETATM 58 C3' RA A 2 -15.326 -6.059 0.005 1.00 0.00 C -HETATM 59 H3' RA A 2 -14.356 -5.624 -0.146 1.00 0.00 H -HETATM 60 C2' RA A 2 -16.228 -5.033 0.697 1.00 0.00 C -HETATM 61 H2'1 RA A 2 -16.274 -4.032 0.241 1.00 0.00 H -HETATM 62 O2' RA A 2 -17.618 -5.567 0.712 1.00 0.00 O -HETATM 63 HO'2 RA A 2 -17.778 -6.169 1.469 1.00 0.00 H -HETATM 64 O3' RA A 2 -15.786 -6.630 -1.226 1.00 0.00 O -HETATM 65 P RA A 3 -15.712 -5.789 -2.630 1.00 0.00 P -HETATM 66 O1P RA A 3 -16.528 -4.540 -2.587 1.00 0.00 O -HETATM 67 O2P RA A 3 -15.952 -6.772 -3.728 1.00 0.00 O -HETATM 68 O5' RA A 3 -14.141 -5.427 -2.761 1.00 0.00 O -HETATM 69 C5' RA A 3 -13.616 -4.128 -2.485 1.00 0.00 C -HETATM 70 H5'1 RA A 3 -14.408 -3.499 -2.068 1.00 0.00 H -HETATM 71 H5'2 RA A 3 -13.300 -3.693 -3.457 1.00 0.00 H -HETATM 72 C4' RA A 3 -12.437 -4.080 -1.512 1.00 0.00 C -HETATM 73 H4' RA A 3 -12.488 -4.886 -0.748 1.00 0.00 H -HETATM 74 O4' RA A 3 -11.165 -4.142 -2.198 1.00 0.00 O -HETATM 75 C1' RA A 3 -10.241 -3.747 -1.195 1.00 0.00 C -HETATM 76 H1' RA A 3 -9.718 -4.538 -0.764 1.00 0.00 H -HETATM 77 N9 RA A 3 -9.157 -2.797 -1.664 1.00 0.00 N -HETATM 78 C8 RA A 3 -9.207 -1.440 -1.545 1.00 0.00 C -HETATM 79 H8 RA A 3 -10.079 -0.908 -1.343 1.00 0.00 H -HETATM 80 N7 RA A 3 -8.088 -0.843 -1.804 1.00 0.00 N -HETATM 81 C5 RA A 3 -7.213 -1.898 -1.880 1.00 0.00 C -HETATM 82 C6 RA A 3 -5.763 -1.940 -1.913 1.00 0.00 C -HETATM 83 N6 RA A 3 -4.942 -0.923 -1.813 1.00 0.00 N -HETATM 84 H61 RA A 3 -5.370 -0.078 -1.524 1.00 0.00 H -HETATM 85 H62 RA A 3 -3.933 -1.083 -1.668 1.00 0.00 H -HETATM 86 N1 RA A 3 -5.178 -3.113 -2.038 1.00 0.00 N -HETATM 87 C2 RA A 3 -5.941 -4.216 -1.938 1.00 0.00 C -HETATM 88 H2 RA A 3 -5.522 -5.200 -2.112 1.00 0.00 H -HETATM 89 N3 RA A 3 -7.252 -4.278 -1.826 1.00 0.00 N -HETATM 90 C4 RA A 3 -7.842 -3.066 -1.843 1.00 0.00 C -HETATM 91 C3' RA A 3 -12.330 -2.757 -0.767 1.00 0.00 C -HETATM 92 H3' RA A 3 -12.038 -1.966 -1.512 1.00 0.00 H -HETATM 93 C2' RA A 3 -11.001 -3.150 0.042 1.00 0.00 C -HETATM 94 H2'1 RA A 3 -10.532 -2.231 0.377 1.00 0.00 H -HETATM 95 O2' RA A 3 -11.027 -4.232 1.012 1.00 0.00 O -HETATM 96 HO'2 RA A 3 -10.230 -4.253 1.584 1.00 0.00 H -HETATM 97 O3' RA A 3 -13.488 -2.264 -0.107 1.00 0.00 O -HETATM 98 P RC A 4 -13.922 -0.685 -0.172 1.00 0.00 P -HETATM 99 O1P RC A 4 -15.219 -0.516 0.542 1.00 0.00 O -HETATM 100 O2P RC A 4 -13.662 -0.161 -1.551 1.00 0.00 O -HETATM 101 O5' RC A 4 -12.791 0.117 0.836 1.00 0.00 O -HETATM 102 C5' RC A 4 -13.068 1.424 1.369 1.00 0.00 C -HETATM 103 H5'1 RC A 4 -13.756 1.214 2.177 1.00 0.00 H -HETATM 104 H5'2 RC A 4 -13.547 1.969 0.554 1.00 0.00 H -HETATM 105 C4' RC A 4 -11.864 2.144 1.860 1.00 0.00 C -HETATM 106 H4' RC A 4 -11.218 2.280 1.010 1.00 0.00 H -HETATM 107 O4' RC A 4 -11.314 1.248 2.792 1.00 0.00 O -HETATM 108 C1' RC A 4 -11.064 1.950 4.025 1.00 0.00 C -HETATM 109 H1' RC A 4 -11.405 1.425 4.949 1.00 0.00 H -HETATM 110 N1 RC A 4 -9.606 2.236 4.131 1.00 0.00 N -HETATM 111 C6 RC A 4 -8.701 1.902 3.186 1.00 0.00 C -HETATM 112 H6 RC A 4 -8.974 1.660 2.209 1.00 0.00 H -HETATM 113 C5 RC A 4 -7.369 1.921 3.565 1.00 0.00 C -HETATM 114 H5 RC A 4 -6.520 1.731 2.909 1.00 0.00 H -HETATM 115 C4 RC A 4 -6.987 2.219 4.917 1.00 0.00 C -HETATM 116 N4 RC A 4 -5.689 2.256 5.224 1.00 0.00 N -HETATM 117 H41 RC A 4 -5.322 2.500 6.133 1.00 0.00 H -HETATM 118 H42 RC A 4 -5.049 1.882 4.475 1.00 0.00 H -HETATM 119 N3 RC A 4 -7.911 2.551 5.787 1.00 0.00 N -HETATM 120 C2 RC A 4 -9.218 2.590 5.451 1.00 0.00 C -HETATM 121 O2 RC A 4 -9.991 2.865 6.386 1.00 0.00 O -HETATM 122 C3' RC A 4 -12.037 3.543 2.500 1.00 0.00 C -HETATM 123 H3' RC A 4 -11.143 4.048 2.281 1.00 0.00 H -HETATM 124 C2' RC A 4 -11.974 3.190 3.972 1.00 0.00 C -HETATM 125 H2'1 RC A 4 -11.618 4.077 4.511 1.00 0.00 H -HETATM 126 O2' RC A 4 -13.228 2.655 4.500 1.00 0.00 O -HETATM 127 HO'2 RC A 4 -13.736 2.197 3.815 1.00 0.00 H -HETATM 128 O3' RC A 4 -13.121 4.399 2.027 1.00 0.00 O -HETATM 129 P RG A 5 -13.208 5.956 2.379 1.00 0.00 P -HETATM 130 O1P RG A 5 -13.405 6.228 3.824 1.00 0.00 O -HETATM 131 O2P RG A 5 -14.266 6.460 1.440 1.00 0.00 O -HETATM 132 O5' RG A 5 -11.812 6.616 1.854 1.00 0.00 O -HETATM 133 C5' RG A 5 -10.914 7.333 2.803 1.00 0.00 C -HETATM 134 H5'1 RG A 5 -10.737 6.699 3.662 1.00 0.00 H -HETATM 135 H5'2 RG A 5 -11.407 8.221 3.116 1.00 0.00 H -HETATM 136 C4' RG A 5 -9.601 7.880 2.065 1.00 0.00 C -HETATM 137 H4' RG A 5 -9.765 8.215 1.044 1.00 0.00 H -HETATM 138 O4' RG A 5 -8.463 6.993 2.205 1.00 0.00 O -HETATM 139 C1' RG A 5 -7.957 7.145 3.558 1.00 0.00 C -HETATM 140 H1' RG A 5 -8.658 6.572 4.136 1.00 0.00 H -HETATM 141 N9 RG A 5 -6.511 6.700 3.868 1.00 0.00 N -HETATM 142 C8 RG A 5 -5.728 7.093 4.938 1.00 0.00 C -HETATM 143 H8 RG A 5 -6.127 7.762 5.661 1.00 0.00 H -HETATM 144 N7 RG A 5 -4.575 6.505 5.042 1.00 0.00 N -HETATM 145 C5 RG A 5 -4.552 5.635 4.006 1.00 0.00 C -HETATM 146 C6 RG A 5 -3.565 4.630 3.653 1.00 0.00 C -HETATM 147 O6 RG A 5 -2.475 4.427 4.176 1.00 0.00 O -HETATM 148 N1 RG A 5 -3.975 3.799 2.666 1.00 0.00 N -HETATM 149 H1 RG A 5 -3.415 2.969 2.604 1.00 0.00 H -HETATM 150 C2 RG A 5 -5.077 4.014 1.922 1.00 0.00 C -HETATM 151 N2 RG A 5 -5.233 3.195 0.853 1.00 0.00 N -HETATM 152 H21 RG A 5 -4.607 2.389 0.699 1.00 0.00 H -HETATM 153 H22 RG A 5 -6.109 3.254 0.315 1.00 0.00 H -HETATM 154 N3 RG A 5 -5.986 4.999 2.091 1.00 0.00 N -HETATM 155 C4 RG A 5 -5.704 5.737 3.219 1.00 0.00 C -HETATM 156 C3' RG A 5 -9.043 9.125 2.774 1.00 0.00 C -HETATM 157 H3' RG A 5 -8.314 9.542 2.141 1.00 0.00 H -HETATM 158 C2' RG A 5 -8.265 8.562 4.002 1.00 0.00 C -HETATM 159 H2'1 RG A 5 -7.331 9.152 4.087 1.00 0.00 H -HETATM 160 O2' RG A 5 -8.975 8.666 5.200 1.00 0.00 O -HETATM 161 HO'2 RG A 5 -8.407 8.526 5.935 1.00 0.00 H -HETATM 162 O3' RG A 5 -10.020 10.167 3.029 1.00 0.00 O -HETATM 163 P RU A 6 -9.919 11.664 2.508 1.00 0.00 P -HETATM 164 O1P RU A 6 -11.302 12.202 2.444 1.00 0.00 O -HETATM 165 O2P RU A 6 -9.129 11.720 1.248 1.00 0.00 O -HETATM 166 O5' RU A 6 -9.170 12.588 3.622 1.00 0.00 O -HETATM 167 C5' RU A 6 -7.819 12.341 4.116 1.00 0.00 C -HETATM 168 H5'1 RU A 6 -7.867 11.393 4.719 1.00 0.00 H -HETATM 169 H5'2 RU A 6 -7.479 13.148 4.778 1.00 0.00 H -HETATM 170 C4' RU A 6 -6.597 12.250 3.153 1.00 0.00 C -HETATM 171 H4' RU A 6 -6.932 12.213 2.099 1.00 0.00 H -HETATM 172 O4' RU A 6 -5.928 11.032 3.408 1.00 0.00 O -HETATM 173 C1' RU A 6 -5.087 11.279 4.551 1.00 0.00 C -HETATM 174 H1' RU A 6 -5.570 10.933 5.433 1.00 0.00 H -HETATM 175 N1 RU A 6 -3.829 10.441 4.473 1.00 0.00 N -HETATM 176 C6 RU A 6 -3.192 10.304 3.248 1.00 0.00 C -HETATM 177 H6 RU A 6 -3.612 10.737 2.322 1.00 0.00 H -HETATM 178 C5 RU A 6 -2.037 9.659 3.181 1.00 0.00 C -HETATM 179 H5 RU A 6 -1.540 9.607 2.168 1.00 0.00 H -HETATM 180 C4 RU A 6 -1.438 9.077 4.327 1.00 0.00 C -HETATM 181 O4 RU A 6 -0.281 8.642 4.330 1.00 0.00 O -HETATM 182 N3 RU A 6 -2.200 9.113 5.500 1.00 0.00 N -HETATM 183 H3 RU A 6 -1.940 8.583 6.326 1.00 0.00 H -HETATM 184 C2 RU A 6 -3.370 9.788 5.623 1.00 0.00 C -HETATM 185 O2 RU A 6 -3.945 9.819 6.716 1.00 0.00 O -HETATM 186 C3' RU A 6 -5.420 13.248 3.360 1.00 0.00 C -HETATM 187 H3' RU A 6 -4.791 13.038 2.555 1.00 0.00 H -HETATM 188 C2' RU A 6 -4.757 12.810 4.667 1.00 0.00 C -HETATM 189 H2'1 RU A 6 -3.724 12.935 4.671 1.00 0.00 H -HETATM 190 O2' RU A 6 -5.228 13.261 5.922 1.00 0.00 O -HETATM 191 HO'2 RU A 6 -6.154 13.089 6.003 1.00 0.00 H -HETATM 192 O3' RU A 6 -5.892 14.594 3.295 1.00 0.00 O -HETATM 193 P RA A 7 -4.766 15.796 3.113 1.00 0.00 P -HETATM 194 O1P RA A 7 -4.093 16.083 4.404 1.00 0.00 O -HETATM 195 O2P RA A 7 -5.484 16.929 2.490 1.00 0.00 O -HETATM 196 O5' RA A 7 -3.700 15.256 2.034 1.00 0.00 O -HETATM 197 C5' RA A 7 -2.442 14.750 2.428 1.00 0.00 C -HETATM 198 H5'1 RA A 7 -2.507 13.987 3.210 1.00 0.00 H -HETATM 199 H5'2 RA A 7 -1.734 15.513 2.803 1.00 0.00 H -HETATM 200 C4' RA A 7 -1.659 13.959 1.350 1.00 0.00 C -HETATM 201 H4' RA A 7 -0.657 13.922 1.781 1.00 0.00 H -HETATM 202 O4' RA A 7 -2.162 12.638 1.242 1.00 0.00 O -HETATM 203 C1' RA A 7 -1.654 12.190 -0.015 1.00 0.00 C -HETATM 204 H1' RA A 7 -0.600 12.011 0.037 1.00 0.00 H -HETATM 205 N9 RA A 7 -2.224 10.878 -0.484 1.00 0.00 N -HETATM 206 C8 RA A 7 -1.466 9.825 -0.933 1.00 0.00 C -HETATM 207 H8 RA A 7 -0.463 10.042 -1.214 1.00 0.00 H -HETATM 208 N7 RA A 7 -2.024 8.649 -0.909 1.00 0.00 N -HETATM 209 C5 RA A 7 -3.296 8.917 -0.448 1.00 0.00 C -HETATM 210 C6 RA A 7 -4.416 8.133 -0.042 1.00 0.00 C -HETATM 211 N6 RA A 7 -4.529 6.859 -0.037 1.00 0.00 N -HETATM 212 H61 RA A 7 -5.338 6.468 0.405 1.00 0.00 H -HETATM 213 H62 RA A 7 -3.783 6.320 -0.497 1.00 0.00 H -HETATM 214 N1 RA A 7 -5.506 8.659 0.484 1.00 0.00 N -HETATM 215 C2 RA A 7 -5.539 9.983 0.543 1.00 0.00 C -HETATM 216 H2 RA A 7 -6.472 10.372 0.833 1.00 0.00 H -HETATM 217 N3 RA A 7 -4.586 10.888 0.181 1.00 0.00 N -HETATM 218 C4 RA A 7 -3.437 10.286 -0.174 1.00 0.00 C -HETATM 219 C3' RA A 7 -1.565 14.589 -0.028 1.00 0.00 C -HETATM 220 H3' RA A 7 -2.377 15.331 -0.206 1.00 0.00 H -HETATM 221 C2' RA A 7 -1.909 13.397 -0.877 1.00 0.00 C -HETATM 222 H2'1 RA A 7 -2.968 13.363 -1.164 1.00 0.00 H -HETATM 223 O2' RA A 7 -1.135 13.287 -2.123 1.00 0.00 O -HETATM 224 HO'2 RA A 7 -1.566 12.619 -2.607 1.00 0.00 H -HETATM 225 O3' RA A 7 -0.261 15.168 -0.284 1.00 0.00 O -HETATM 226 P RA3 A 8 -0.024 16.480 -1.285 1.00 0.00 P -HETATM 227 O1P RA3 A 8 0.982 17.385 -0.600 1.00 0.00 O -HETATM 228 O2P RA3 A 8 -1.322 17.100 -1.710 1.00 0.00 O -HETATM 229 O5' RA3 A 8 0.750 15.906 -2.598 1.00 0.00 O -HETATM 230 C5' RA3 A 8 1.809 14.958 -2.429 1.00 0.00 C -HETATM 231 H5'1 RA3 A 8 1.429 13.949 -2.412 1.00 0.00 H -HETATM 232 H5'2 RA3 A 8 2.454 15.216 -1.577 1.00 0.00 H -HETATM 233 C4' RA3 A 8 2.731 15.035 -3.643 1.00 0.00 C -HETATM 234 H4' RA3 A 8 3.095 16.069 -3.815 1.00 0.00 H -HETATM 235 O4' RA3 A 8 3.857 14.121 -3.460 1.00 0.00 O -HETATM 236 C1' RA3 A 8 3.571 12.891 -4.115 1.00 0.00 C -HETATM 237 H1' RA3 A 8 4.411 12.383 -4.574 1.00 0.00 H -HETATM 238 N9 RA3 A 8 2.955 11.771 -3.277 1.00 0.00 N -HETATM 239 C8 RA3 A 8 1.680 11.284 -3.246 1.00 0.00 C -HETATM 240 H8 RA3 A 8 0.842 11.908 -3.583 1.00 0.00 H -HETATM 241 N7 RA3 A 8 1.505 10.136 -2.648 1.00 0.00 N -HETATM 242 C5 RA3 A 8 2.825 9.767 -2.348 1.00 0.00 C -HETATM 243 C6 RA3 A 8 3.348 8.675 -1.675 1.00 0.00 C -HETATM 244 N6 RA3 A 8 2.699 7.556 -1.406 1.00 0.00 N -HETATM 245 H61 RA3 A 8 3.190 6.780 -0.971 1.00 0.00 H -HETATM 246 H62 RA3 A 8 1.714 7.406 -1.592 1.00 0.00 H -HETATM 247 N1 RA3 A 8 4.731 8.563 -1.602 1.00 0.00 N -HETATM 248 C2 RA3 A 8 5.476 9.553 -2.023 1.00 0.00 C -HETATM 249 H2 RA3 A 8 6.498 9.545 -1.840 1.00 0.00 H -HETATM 250 N3 RA3 A 8 5.037 10.707 -2.552 1.00 0.00 N -HETATM 251 C4 RA3 A 8 3.715 10.746 -2.673 1.00 0.00 C -HETATM 252 C3' RA3 A 8 1.956 14.553 -4.889 1.00 0.00 C -HETATM 253 H3' RA3 A 8 0.883 14.341 -4.715 1.00 0.00 H -HETATM 254 C2' RA3 A 8 2.664 13.268 -5.313 1.00 0.00 C -HETATM 255 H2'1 RA3 A 8 1.825 12.528 -5.459 1.00 0.00 H -HETATM 256 O2' RA3 A 8 3.436 13.402 -6.497 1.00 0.00 O -HETATM 257 HO'2 RA3 A 8 4.233 13.891 -6.270 1.00 0.00 H -HETATM 258 O3' RA3 A 8 2.114 15.676 -5.788 1.00 0.00 O -HETATM 259 H3T RA3 A 8 3.040 15.876 -5.808 1.00 0.00 H +HETATM 1 H5T RA5 A 1 -13.709 -12.502 -3.466 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -13.432 -12.098 -2.628 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -13.338 -10.681 -2.782 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -14.207 -10.365 -3.311 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -12.480 -10.483 -3.346 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -13.331 -9.850 -1.478 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -13.851 -10.368 -0.724 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -11.983 -9.590 -1.056 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -12.080 -8.625 -0.053 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -12.078 -9.129 0.917 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -10.898 -7.702 -0.033 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -10.827 -6.356 -0.320 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -11.532 -5.699 -0.853 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -9.627 -5.852 -0.006 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.941 -6.919 0.556 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.603 -7.052 1.096 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.683 -6.090 1.195 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.891 -6.249 1.885 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.823 -5.143 0.810 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -7.237 -8.223 1.644 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -8.084 -9.229 1.625 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -7.765 -10.144 2.112 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -9.319 -9.280 1.104 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -9.691 -8.059 0.586 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -14.143 -8.539 -1.557 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -13.764 -7.927 -2.431 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -13.472 -7.944 -0.259 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -13.318 -6.851 -0.269 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -14.115 -8.353 0.946 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -13.903 -7.625 1.542 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -15.583 -8.755 -1.539 1.00 0.00 O +HETATM 32 P RA A 2 -16.664 -8.489 -2.680 1.00 0.00 P +HETATM 33 O1P RA A 2 -17.868 -9.187 -2.201 1.00 0.00 O +HETATM 34 O2P RA A 2 -16.116 -8.935 -3.944 1.00 0.00 O +HETATM 35 O5' RA A 2 -17.076 -6.894 -2.825 1.00 0.00 O +HETATM 36 C5' RA A 2 -16.341 -5.919 -3.558 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -16.026 -6.317 -4.478 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -15.426 -5.728 -2.983 1.00 0.00 H +HETATM 39 C4' RA A 2 -17.191 -4.654 -3.776 1.00 0.00 C +HETATM 40 H4' RA A 2 -18.126 -4.981 -4.226 1.00 0.00 H +HETATM 41 O4' RA A 2 -17.401 -3.976 -2.502 1.00 0.00 O +HETATM 42 C1' RA A 2 -17.743 -2.600 -2.779 1.00 0.00 C +HETATM 43 H1' RA A 2 -18.819 -2.637 -2.655 1.00 0.00 H +HETATM 44 N9 RA A 2 -17.083 -1.712 -1.756 1.00 0.00 N +HETATM 45 C8 RA A 2 -16.610 -2.122 -0.557 1.00 0.00 C +HETATM 46 H8 RA A 2 -16.389 -3.211 -0.395 1.00 0.00 H +HETATM 47 N7 RA A 2 -16.419 -1.215 0.306 1.00 0.00 N +HETATM 48 C5 RA A 2 -16.686 -0.078 -0.402 1.00 0.00 C +HETATM 49 C6 RA A 2 -16.531 1.317 -0.182 1.00 0.00 C +HETATM 50 N6 RA A 2 -16.094 1.835 0.967 1.00 0.00 N +HETATM 51 H61 RA A 2 -15.796 2.830 0.826 1.00 0.00 H +HETATM 52 H62 RA A 2 -15.444 1.187 1.495 1.00 0.00 H +HETATM 53 N1 RA A 2 -17.032 2.219 -1.033 1.00 0.00 N +HETATM 54 C2 RA A 2 -17.458 1.840 -2.193 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.717 2.573 -2.868 1.00 0.00 H +HETATM 56 N3 RA A 2 -17.582 0.618 -2.592 1.00 0.00 N +HETATM 57 C4 RA A 2 -17.078 -0.347 -1.693 1.00 0.00 C +HETATM 58 C3' RA A 2 -16.676 -3.563 -4.742 1.00 0.00 C +HETATM 59 H3' RA A 2 -15.699 -3.353 -4.443 1.00 0.00 H +HETATM 60 C2' RA A 2 -17.559 -2.337 -4.243 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -17.087 -1.322 -4.339 1.00 0.00 H +HETATM 62 O2' RA A 2 -18.908 -2.463 -4.861 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -19.177 -1.539 -4.709 1.00 0.00 H +HETATM 64 O3' RA A 2 -16.845 -3.812 -6.162 1.00 0.00 O +HETATM 65 P RA A 3 -16.071 -3.007 -7.344 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.350 -1.570 -7.329 1.00 0.00 O +HETATM 67 O2P RA A 3 -16.371 -3.794 -8.612 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.503 -3.242 -6.959 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.709 -2.291 -6.206 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.232 -2.117 -5.308 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.627 -1.395 -6.795 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.327 -2.880 -5.838 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.395 -3.934 -5.844 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.289 -2.501 -6.769 1.00 0.00 O +HETATM 75 C1' RA A 3 -10.015 -2.559 -6.068 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.450 -3.326 -6.609 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.181 -1.291 -6.080 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.213 -0.196 -5.231 1.00 0.00 C +HETATM 79 H8 RA A 3 -9.851 -0.086 -4.392 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.250 0.681 -5.458 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.458 0.080 -6.438 1.00 0.00 C +HETATM 82 C6 RA A 3 -6.200 0.343 -7.007 1.00 0.00 C +HETATM 83 N6 RA A 3 -5.358 1.315 -6.695 1.00 0.00 N +HETATM 84 H61 RA A 3 -4.427 0.999 -6.830 1.00 0.00 H +HETATM 85 H62 RA A 3 -5.406 1.723 -5.775 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.761 -0.305 -8.052 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.408 -1.406 -8.325 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.918 -2.055 -8.982 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.502 -1.914 -7.805 1.00 0.00 N +HETATM 90 C4 RA A 3 -8.058 -1.070 -6.851 1.00 0.00 C +HETATM 91 C3' RA A 3 -11.752 -2.405 -4.469 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.662 -1.334 -4.366 1.00 0.00 H +HETATM 93 C2' RA A 3 -10.337 -2.986 -4.627 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -9.604 -2.593 -3.925 1.00 0.00 H +HETATM 95 O2' RA A 3 -10.277 -4.376 -4.585 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.484 -4.704 -5.454 1.00 0.00 H +HETATM 97 O3' RA A 3 -12.460 -2.942 -3.372 1.00 0.00 O +HETATM 98 P RC A 4 -13.346 -2.013 -2.419 1.00 0.00 P +HETATM 99 O1P RC A 4 -13.928 -2.978 -1.374 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.217 -1.219 -3.357 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.373 -0.947 -1.681 1.00 0.00 O +HETATM 102 C5' RC A 4 -12.953 -0.070 -0.667 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.412 -0.556 0.167 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.676 0.583 -1.152 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.841 0.823 -0.034 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.142 1.148 -0.834 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.139 -0.106 0.811 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.507 0.006 2.176 1.00 0.00 C +HETATM 109 H1' RC A 4 -12.072 -0.912 2.491 1.00 0.00 H +HETATM 110 N1 RC A 4 -10.296 0.075 3.044 1.00 0.00 N +HETATM 111 C6 RC A 4 -9.085 0.236 2.468 1.00 0.00 C +HETATM 112 H6 RC A 4 -8.954 0.488 1.418 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.965 -0.130 3.127 1.00 0.00 C +HETATM 114 H5 RC A 4 -7.025 -0.093 2.609 1.00 0.00 H +HETATM 115 C4 RC A 4 -8.086 -0.586 4.459 1.00 0.00 C +HETATM 116 N4 RC A 4 -7.067 -0.964 5.165 1.00 0.00 N +HETATM 117 H41 RC A 4 -7.346 -1.553 5.903 1.00 0.00 H +HETATM 118 H42 RC A 4 -6.286 -1.211 4.511 1.00 0.00 H +HETATM 119 N3 RC A 4 -9.233 -0.670 5.090 1.00 0.00 N +HETATM 120 C2 RC A 4 -10.404 -0.363 4.387 1.00 0.00 C +HETATM 121 O2 RC A 4 -11.530 -0.507 4.901 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.220 1.896 0.956 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.324 2.465 1.146 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.450 1.186 2.320 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -12.114 1.809 3.158 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.773 0.663 2.626 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -14.313 0.752 1.841 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.223 2.827 0.533 1.00 0.00 O +HETATM 129 P RG A 5 -13.483 4.238 1.325 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.408 4.048 2.743 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.756 4.738 0.744 1.00 0.00 O +HETATM 132 O5' RG A 5 -12.375 5.362 0.936 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.220 5.615 1.741 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.462 6.055 1.158 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -10.850 4.655 2.198 1.00 0.00 H +HETATM 136 C4' RG A 5 -11.458 6.583 2.923 1.00 0.00 C +HETATM 137 H4' RG A 5 -12.551 6.542 3.119 1.00 0.00 H +HETATM 138 O4' RG A 5 -10.892 6.037 4.128 1.00 0.00 O +HETATM 139 C1' RG A 5 -10.888 7.118 5.117 1.00 0.00 C +HETATM 140 H1' RG A 5 -11.594 6.762 5.863 1.00 0.00 H +HETATM 141 N9 RG A 5 -9.510 7.265 5.651 1.00 0.00 N +HETATM 142 C8 RG A 5 -8.805 6.295 6.261 1.00 0.00 C +HETATM 143 H8 RG A 5 -9.210 5.292 6.348 1.00 0.00 H +HETATM 144 N7 RG A 5 -7.609 6.617 6.670 1.00 0.00 N +HETATM 145 C5 RG A 5 -7.464 7.964 6.295 1.00 0.00 C +HETATM 146 C6 RG A 5 -6.384 8.879 6.392 1.00 0.00 C +HETATM 147 O6 RG A 5 -5.305 8.802 6.926 1.00 0.00 O +HETATM 148 N1 RG A 5 -6.540 10.108 5.718 1.00 0.00 N +HETATM 149 H1 RG A 5 -5.720 10.645 5.468 1.00 0.00 H +HETATM 150 C2 RG A 5 -7.677 10.305 5.078 1.00 0.00 C +HETATM 151 N2 RG A 5 -7.766 11.335 4.351 1.00 0.00 N +HETATM 152 H21 RG A 5 -6.956 11.665 3.870 1.00 0.00 H +HETATM 153 H22 RG A 5 -8.531 11.343 3.709 1.00 0.00 H +HETATM 154 N3 RG A 5 -8.759 9.575 5.100 1.00 0.00 N +HETATM 155 C4 RG A 5 -8.612 8.349 5.636 1.00 0.00 C +HETATM 156 C3' RG A 5 -11.038 8.067 3.003 1.00 0.00 C +HETATM 157 H3' RG A 5 -9.928 8.062 2.929 1.00 0.00 H +HETATM 158 C2' RG A 5 -11.508 8.328 4.469 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -11.096 9.242 4.888 1.00 0.00 H +HETATM 160 O2' RG A 5 -12.929 8.333 4.674 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -13.314 8.992 4.056 1.00 0.00 H +HETATM 162 O3' RG A 5 -11.347 8.989 1.942 1.00 0.00 O +HETATM 163 P RU A 6 -10.921 10.544 2.020 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.396 11.067 3.339 1.00 0.00 O +HETATM 165 O2P RU A 6 -11.414 11.344 0.847 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.308 10.582 2.034 1.00 0.00 O +HETATM 167 C5' RU A 6 -8.468 10.323 0.903 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -8.683 11.169 0.187 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -8.805 9.354 0.468 1.00 0.00 H +HETATM 170 C4' RU A 6 -6.934 10.253 1.146 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.591 9.676 0.296 1.00 0.00 H +HETATM 172 O4' RU A 6 -6.688 9.403 2.249 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.301 9.493 2.539 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.171 9.307 3.595 1.00 0.00 H +HETATM 175 N1 RU A 6 -4.528 8.458 1.697 1.00 0.00 N +HETATM 176 C6 RU A 6 -4.192 8.610 0.360 1.00 0.00 C +HETATM 177 H6 RU A 6 -4.513 9.428 -0.230 1.00 0.00 H +HETATM 178 C5 RU A 6 -3.410 7.656 -0.217 1.00 0.00 C +HETATM 179 H5 RU A 6 -3.128 7.867 -1.232 1.00 0.00 H +HETATM 180 C4 RU A 6 -2.865 6.561 0.462 1.00 0.00 C +HETATM 181 O4 RU A 6 -2.070 5.762 0.011 1.00 0.00 O +HETATM 182 N3 RU A 6 -3.184 6.523 1.772 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.661 5.843 2.277 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.936 7.430 2.462 1.00 0.00 C +HETATM 185 O2 RU A 6 -4.057 7.373 3.695 1.00 0.00 O +HETATM 186 C3' RU A 6 -5.962 11.449 1.224 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.459 11.574 0.282 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.967 10.914 2.281 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -3.977 11.002 1.929 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.137 11.553 3.550 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -5.040 10.880 4.238 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.546 12.684 1.550 1.00 0.00 O +HETATM 193 P RA A 7 -5.986 14.111 0.958 1.00 0.00 P +HETATM 194 O1P RA A 7 -6.645 15.244 1.699 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.210 14.077 -0.506 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.368 14.364 1.204 1.00 0.00 O +HETATM 197 C5' RA A 7 -3.394 13.731 0.393 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -3.331 14.348 -0.475 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -3.691 12.766 -0.007 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.002 13.759 1.048 1.00 0.00 C +HETATM 201 H4' RA A 7 -1.985 14.530 1.806 1.00 0.00 H +HETATM 202 O4' RA A 7 -1.620 12.492 1.627 1.00 0.00 O +HETATM 203 C1' RA A 7 -0.218 12.341 1.634 1.00 0.00 C +HETATM 204 H1' RA A 7 0.119 12.238 2.631 1.00 0.00 H +HETATM 205 N9 RA A 7 0.171 11.057 1.047 1.00 0.00 N +HETATM 206 C8 RA A 7 1.108 10.807 0.064 1.00 0.00 C +HETATM 207 H8 RA A 7 1.469 11.517 -0.619 1.00 0.00 H +HETATM 208 N7 RA A 7 1.407 9.530 -0.040 1.00 0.00 N +HETATM 209 C5 RA A 7 0.682 8.907 1.055 1.00 0.00 C +HETATM 210 C6 RA A 7 0.659 7.596 1.613 1.00 0.00 C +HETATM 211 N6 RA A 7 1.292 6.529 1.209 1.00 0.00 N +HETATM 212 H61 RA A 7 1.127 5.648 1.747 1.00 0.00 H +HETATM 213 H62 RA A 7 1.585 6.487 0.194 1.00 0.00 H +HETATM 214 N1 RA A 7 0.065 7.390 2.796 1.00 0.00 N +HETATM 215 C2 RA A 7 -0.647 8.387 3.302 1.00 0.00 C +HETATM 216 H2 RA A 7 -1.268 8.156 4.224 1.00 0.00 H +HETATM 217 N3 RA A 7 -0.800 9.615 2.841 1.00 0.00 N +HETATM 218 C4 RA A 7 -0.058 9.853 1.690 1.00 0.00 C +HETATM 219 C3' RA A 7 -0.833 14.100 0.174 1.00 0.00 C +HETATM 220 H3' RA A 7 -0.934 13.470 -0.670 1.00 0.00 H +HETATM 221 C2' RA A 7 0.392 13.640 1.040 1.00 0.00 C +HETATM 222 H2'1 RA A 7 1.203 13.428 0.350 1.00 0.00 H +HETATM 223 O2' RA A 7 0.761 14.562 2.110 1.00 0.00 O +HETATM 224 HO'2 RA A 7 0.148 14.407 2.813 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.975 15.416 -0.348 1.00 0.00 O +HETATM 226 P RA3 A 8 0.005 16.052 -1.455 1.00 0.00 P +HETATM 227 O1P RA3 A 8 1.159 16.703 -0.781 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -0.880 16.911 -2.281 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.544 14.957 -2.502 1.00 0.00 O +HETATM 230 C5' RA3 A 8 -0.336 14.178 -3.308 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 -0.783 14.823 -4.023 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 -1.106 13.687 -2.751 1.00 0.00 H +HETATM 233 C4' RA3 A 8 0.457 13.128 -4.114 1.00 0.00 C +HETATM 234 H4' RA3 A 8 1.329 13.549 -4.604 1.00 0.00 H +HETATM 235 O4' RA3 A 8 0.742 11.975 -3.329 1.00 0.00 O +HETATM 236 C1' RA3 A 8 1.154 10.901 -4.251 1.00 0.00 C +HETATM 237 H1' RA3 A 8 2.191 10.792 -4.191 1.00 0.00 H +HETATM 238 N9 RA3 A 8 0.692 9.614 -3.735 1.00 0.00 N +HETATM 239 C8 RA3 A 8 -0.521 9.009 -3.919 1.00 0.00 C +HETATM 240 H8 RA3 A 8 -1.375 9.350 -4.540 1.00 0.00 H +HETATM 241 N7 RA3 A 8 -0.690 7.919 -3.250 1.00 0.00 N +HETATM 242 C5 RA3 A 8 0.587 7.651 -2.771 1.00 0.00 C +HETATM 243 C6 RA3 A 8 1.102 6.574 -2.023 1.00 0.00 C +HETATM 244 N6 RA3 A 8 0.437 5.486 -1.581 1.00 0.00 N +HETATM 245 H61 RA3 A 8 0.823 4.801 -1.055 1.00 0.00 H +HETATM 246 H62 RA3 A 8 -0.540 5.396 -1.796 1.00 0.00 H +HETATM 247 N1 RA3 A 8 2.361 6.545 -1.706 1.00 0.00 N +HETATM 248 C2 RA3 A 8 3.117 7.503 -2.170 1.00 0.00 C +HETATM 249 H2 RA3 A 8 4.201 7.444 -1.991 1.00 0.00 H +HETATM 250 N3 RA3 A 8 2.805 8.610 -2.882 1.00 0.00 N +HETATM 251 C4 RA3 A 8 1.457 8.644 -3.134 1.00 0.00 C +HETATM 252 C3' RA3 A 8 -0.345 12.436 -5.204 1.00 0.00 C +HETATM 253 H3' RA3 A 8 -1.270 12.110 -4.759 1.00 0.00 H +HETATM 254 C2' RA3 A 8 0.662 11.325 -5.635 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 0.176 10.582 -6.168 1.00 0.00 H +HETATM 256 O2' RA3 A 8 1.862 11.736 -6.267 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 2.529 11.038 -6.075 1.00 0.00 H +HETATM 258 O3' RA3 A 8 -0.689 13.296 -6.321 1.00 0.00 O +HETATM 259 H3T RA3 A 8 -1.154 12.706 -6.905 1.00 0.00 H TER 260 RA3 A 8 -HETATM 261 H5T RA5 B 1 -1.076 -10.213 -14.448 1.00 0.00 H -HETATM 262 O5' RA5 B 1 -1.712 -9.747 -14.985 1.00 0.00 O -HETATM 263 C5' RA5 B 1 -1.860 -8.411 -14.540 1.00 0.00 C -HETATM 264 H5'1 RA5 B 1 -2.135 -7.856 -15.424 1.00 0.00 H -HETATM 265 H5'2 RA5 B 1 -0.965 -7.968 -14.207 1.00 0.00 H -HETATM 266 C4' RA5 B 1 -2.884 -8.237 -13.413 1.00 0.00 C -HETATM 267 H4' RA5 B 1 -3.373 -9.174 -13.232 1.00 0.00 H -HETATM 268 O4' RA5 B 1 -2.329 -7.776 -12.204 1.00 0.00 O -HETATM 269 C1' RA5 B 1 -3.421 -7.432 -11.373 1.00 0.00 C -HETATM 270 H1' RA5 B 1 -3.754 -8.281 -10.671 1.00 0.00 H -HETATM 271 N9 RA5 B 1 -3.062 -6.338 -10.419 1.00 0.00 N -HETATM 272 C8 RA5 B 1 -3.219 -5.018 -10.443 1.00 0.00 C -HETATM 273 H8 RA5 B 1 -3.842 -4.516 -11.217 1.00 0.00 H -HETATM 274 N7 RA5 B 1 -2.512 -4.328 -9.582 1.00 0.00 N -HETATM 275 C5 RA5 B 1 -1.954 -5.346 -8.786 1.00 0.00 C -HETATM 276 C6 RA5 B 1 -1.156 -5.419 -7.621 1.00 0.00 C -HETATM 277 N6 RA5 B 1 -0.698 -4.346 -7.006 1.00 0.00 N -HETATM 278 H61 RA5 B 1 -0.118 -4.443 -6.167 1.00 0.00 H -HETATM 279 H62 RA5 B 1 -1.010 -3.416 -7.322 1.00 0.00 H -HETATM 280 N1 RA5 B 1 -0.792 -6.565 -7.074 1.00 0.00 N -HETATM 281 C2 RA5 B 1 -1.268 -7.665 -7.662 1.00 0.00 C -HETATM 282 H2 RA5 B 1 -1.013 -8.579 -7.154 1.00 0.00 H -HETATM 283 N3 RA5 B 1 -1.985 -7.824 -8.762 1.00 0.00 N -HETATM 284 C4 RA5 B 1 -2.304 -6.566 -9.265 1.00 0.00 C -HETATM 285 C3' RA5 B 1 -3.951 -7.172 -13.719 1.00 0.00 C -HETATM 286 H3' RA5 B 1 -3.476 -6.246 -13.915 1.00 0.00 H -HETATM 287 C2' RA5 B 1 -4.607 -7.107 -12.315 1.00 0.00 C -HETATM 288 H2'1 RA5 B 1 -5.100 -6.144 -12.197 1.00 0.00 H -HETATM 289 O2' RA5 B 1 -5.526 -8.158 -12.145 1.00 0.00 O -HETATM 290 HO'2 RA5 B 1 -5.419 -8.415 -11.233 1.00 0.00 H -HETATM 291 O3' RA5 B 1 -4.795 -7.510 -14.849 1.00 0.00 O -HETATM 292 P RA B 2 -5.114 -6.382 -16.038 1.00 0.00 P -HETATM 293 O1P RA B 2 -6.301 -6.832 -16.817 1.00 0.00 O -HETATM 294 O2P RA B 2 -3.844 -6.094 -16.810 1.00 0.00 O -HETATM 295 O5' RA B 2 -5.638 -5.022 -15.246 1.00 0.00 O -HETATM 296 C5' RA B 2 -4.839 -3.859 -14.858 1.00 0.00 C -HETATM 297 H5'1 RA B 2 -4.457 -3.310 -15.769 1.00 0.00 H -HETATM 298 H5'2 RA B 2 -4.039 -4.146 -14.149 1.00 0.00 H -HETATM 299 C4' RA B 2 -5.676 -2.780 -14.049 1.00 0.00 C -HETATM 300 H4' RA B 2 -6.747 -2.860 -14.371 1.00 0.00 H -HETATM 301 O4' RA B 2 -5.560 -2.943 -12.616 1.00 0.00 O -HETATM 302 C1' RA B 2 -5.597 -1.636 -12.004 1.00 0.00 C -HETATM 303 H1' RA B 2 -6.501 -1.639 -11.375 1.00 0.00 H -HETATM 304 N9 RA B 2 -4.414 -1.348 -11.190 1.00 0.00 N -HETATM 305 C8 RA B 2 -3.159 -1.008 -11.613 1.00 0.00 C -HETATM 306 H8 RA B 2 -2.958 -0.824 -12.679 1.00 0.00 H -HETATM 307 N7 RA B 2 -2.296 -0.999 -10.636 1.00 0.00 N -HETATM 308 C5 RA B 2 -3.013 -1.295 -9.454 1.00 0.00 C -HETATM 309 C6 RA B 2 -2.811 -1.607 -8.090 1.00 0.00 C -HETATM 310 N6 RA B 2 -1.664 -1.561 -7.363 1.00 0.00 N -HETATM 311 H61 RA B 2 -1.780 -1.454 -6.366 1.00 0.00 H -HETATM 312 H62 RA B 2 -0.853 -1.108 -7.702 1.00 0.00 H -HETATM 313 N1 RA B 2 -3.760 -2.026 -7.323 1.00 0.00 N -HETATM 314 C2 RA B 2 -4.954 -2.146 -7.822 1.00 0.00 C -HETATM 315 H2 RA B 2 -5.743 -2.492 -7.115 1.00 0.00 H -HETATM 316 N3 RA B 2 -5.395 -1.841 -9.029 1.00 0.00 N -HETATM 317 C4 RA B 2 -4.315 -1.505 -9.810 1.00 0.00 C -HETATM 318 C3' RA B 2 -5.294 -1.328 -14.348 1.00 0.00 C -HETATM 319 H3' RA B 2 -4.187 -1.340 -14.141 1.00 0.00 H -HETATM 320 C2' RA B 2 -5.911 -0.612 -13.113 1.00 0.00 C -HETATM 321 H2'1 RA B 2 -5.429 0.303 -12.885 1.00 0.00 H -HETATM 322 O2' RA B 2 -7.333 -0.514 -13.238 1.00 0.00 O -HETATM 323 HO'2 RA B 2 -7.728 -0.371 -12.397 1.00 0.00 H -HETATM 324 O3' RA B 2 -5.631 -0.791 -15.608 1.00 0.00 O -HETATM 325 P RA3 B 3 -4.980 0.593 -16.190 1.00 0.00 P -HETATM 326 O1P RA3 B 3 -5.971 1.089 -17.156 1.00 0.00 O -HETATM 327 O2P RA3 B 3 -3.597 0.286 -16.720 1.00 0.00 O -HETATM 328 O5' RA3 B 3 -4.930 1.727 -15.051 1.00 0.00 O -HETATM 329 C5' RA3 B 3 -3.684 2.125 -14.425 1.00 0.00 C -HETATM 330 H5'1 RA3 B 3 -3.097 2.550 -15.243 1.00 0.00 H -HETATM 331 H5'2 RA3 B 3 -3.266 1.291 -13.925 1.00 0.00 H -HETATM 332 C4' RA3 B 3 -3.921 3.173 -13.308 1.00 0.00 C -HETATM 333 H4' RA3 B 3 -4.609 3.965 -13.611 1.00 0.00 H -HETATM 334 O4' RA3 B 3 -4.302 2.581 -12.048 1.00 0.00 O -HETATM 335 C1' RA3 B 3 -3.945 3.448 -10.991 1.00 0.00 C -HETATM 336 H1' RA3 B 3 -4.839 3.843 -10.549 1.00 0.00 H -HETATM 337 N9 RA3 B 3 -3.208 2.732 -9.923 1.00 0.00 N -HETATM 338 C8 RA3 B 3 -1.937 2.171 -10.009 1.00 0.00 C -HETATM 339 H8 RA3 B 3 -1.398 2.100 -10.986 1.00 0.00 H -HETATM 340 N7 RA3 B 3 -1.416 1.749 -8.913 1.00 0.00 N -HETATM 341 C5 RA3 B 3 -2.422 2.095 -7.956 1.00 0.00 C -HETATM 342 C6 RA3 B 3 -2.544 1.874 -6.576 1.00 0.00 C -HETATM 343 N6 RA3 B 3 -1.599 1.427 -5.777 1.00 0.00 N -HETATM 344 H61 RA3 B 3 -1.753 1.512 -4.766 1.00 0.00 H -HETATM 345 H62 RA3 B 3 -0.664 1.176 -6.083 1.00 0.00 H -HETATM 346 N1 RA3 B 3 -3.619 2.380 -5.987 1.00 0.00 N -HETATM 347 C2 RA3 B 3 -4.569 2.929 -6.669 1.00 0.00 C -HETATM 348 H2 RA3 B 3 -5.437 3.176 -6.007 1.00 0.00 H -HETATM 349 N3 RA3 B 3 -4.605 3.168 -7.979 1.00 0.00 N -HETATM 350 C4 RA3 B 3 -3.510 2.708 -8.597 1.00 0.00 C -HETATM 351 C3' RA3 B 3 -2.639 3.958 -12.939 1.00 0.00 C -HETATM 352 H3' RA3 B 3 -1.765 3.331 -12.745 1.00 0.00 H -HETATM 353 C2' RA3 B 3 -3.154 4.565 -11.593 1.00 0.00 C -HETATM 354 H2'1 RA3 B 3 -2.299 4.902 -10.950 1.00 0.00 H -HETATM 355 O2' RA3 B 3 -4.067 5.605 -11.722 1.00 0.00 O -HETATM 356 HO'2 RA3 B 3 -4.594 5.543 -10.930 1.00 0.00 H -HETATM 357 O3' RA3 B 3 -2.176 4.918 -13.929 1.00 0.00 O -HETATM 358 H3T RA3 B 3 -2.041 4.582 -14.803 1.00 0.00 H +HETATM 261 H5T RA5 B 1 -0.233 -5.401 3.483 1.00 0.00 H +HETATM 262 O5' RA5 B 1 0.226 -5.133 2.686 1.00 0.00 O +HETATM 263 C5' RA5 B 1 -0.153 -3.767 2.359 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 0.607 -3.527 1.617 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 -0.064 -3.154 3.265 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -1.508 -3.599 1.733 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -1.691 -2.529 1.678 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -1.519 -4.247 0.460 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -2.820 -4.806 0.331 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.595 -4.104 0.361 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.983 -5.621 -0.902 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.995 -5.461 -1.809 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -4.915 -4.936 -1.658 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -3.787 -6.028 -2.954 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.570 -6.689 -2.745 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.696 -7.448 -3.587 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.689 -7.529 -4.858 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.796 -7.846 -5.153 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -2.170 -6.723 -5.378 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.664 -8.084 -3.063 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -0.367 -7.779 -1.811 1.00 0.00 C +HETATM 282 H2 RA5 B 1 0.568 -8.176 -1.394 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.040 -7.054 -0.945 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.099 -6.476 -1.494 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -2.525 -4.364 2.613 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -2.076 -4.803 3.521 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -2.886 -5.530 1.678 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -2.075 -6.289 1.592 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -4.043 -6.361 1.972 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -4.856 -5.834 1.783 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -3.523 -3.449 3.074 1.00 0.00 O +HETATM 292 P RA B 2 -4.565 -2.508 2.271 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.229 -1.733 3.349 1.00 0.00 O +HETATM 294 O2P RA B 2 -5.423 -3.360 1.396 1.00 0.00 O +HETATM 295 O5' RA B 2 -3.782 -1.442 1.407 1.00 0.00 O +HETATM 296 C5' RA B 2 -3.449 -1.531 0.018 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.373 -1.763 -0.527 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -2.694 -2.226 -0.182 1.00 0.00 H +HETATM 299 C4' RA B 2 -3.028 -0.127 -0.509 1.00 0.00 C +HETATM 300 H4' RA B 2 -3.889 0.445 -0.712 1.00 0.00 H +HETATM 301 O4' RA B 2 -2.288 0.550 0.438 1.00 0.00 O +HETATM 302 C1' RA B 2 -1.302 1.260 -0.324 1.00 0.00 C +HETATM 303 H1' RA B 2 -1.785 2.042 -0.874 1.00 0.00 H +HETATM 304 N9 RA B 2 -0.330 1.798 0.613 1.00 0.00 N +HETATM 305 C8 RA B 2 -0.166 3.099 0.845 1.00 0.00 C +HETATM 306 H8 RA B 2 -0.828 3.814 0.350 1.00 0.00 H +HETATM 307 N7 RA B 2 0.841 3.416 1.664 1.00 0.00 N +HETATM 308 C5 RA B 2 1.330 2.096 1.936 1.00 0.00 C +HETATM 309 C6 RA B 2 2.236 1.655 2.928 1.00 0.00 C +HETATM 310 N6 RA B 2 2.798 2.468 3.819 1.00 0.00 N +HETATM 311 H61 RA B 2 3.254 2.026 4.643 1.00 0.00 H +HETATM 312 H62 RA B 2 2.664 3.437 3.685 1.00 0.00 H +HETATM 313 N1 RA B 2 2.439 0.350 3.092 1.00 0.00 N +HETATM 314 C2 RA B 2 1.814 -0.467 2.323 1.00 0.00 C +HETATM 315 H2 RA B 2 2.062 -1.493 2.437 1.00 0.00 H +HETATM 316 N3 RA B 2 0.871 -0.216 1.457 1.00 0.00 N +HETATM 317 C4 RA B 2 0.607 1.104 1.344 1.00 0.00 C +HETATM 318 C3' RA B 2 -2.226 -0.211 -1.824 1.00 0.00 C +HETATM 319 H3' RA B 2 -2.313 -1.180 -2.275 1.00 0.00 H +HETATM 320 C2' RA B 2 -0.818 0.154 -1.280 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -0.396 -0.731 -0.705 1.00 0.00 H +HETATM 322 O2' RA B 2 0.142 0.733 -2.193 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -0.400 1.083 -2.891 1.00 0.00 H +HETATM 324 O3' RA B 2 -2.755 0.802 -2.717 1.00 0.00 O +HETATM 325 P RA3 B 3 -4.017 0.487 -3.684 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -4.491 1.815 -4.265 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -4.899 -0.432 -2.913 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -3.524 -0.301 -4.967 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.381 -1.720 -5.007 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -4.324 -2.194 -4.920 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -2.745 -1.944 -4.177 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -2.859 -2.207 -6.412 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -2.848 -1.401 -7.114 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -1.528 -2.579 -6.239 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -1.425 -3.976 -6.750 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -1.289 -4.007 -7.792 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -0.414 -4.793 -6.036 1.00 0.00 N +HETATM 338 C8 RA3 B 3 0.462 -5.677 -6.650 1.00 0.00 C +HETATM 339 H8 RA3 B 3 0.326 -5.903 -7.663 1.00 0.00 H +HETATM 340 N7 RA3 B 3 1.341 -6.203 -5.846 1.00 0.00 N +HETATM 341 C5 RA3 B 3 0.999 -5.632 -4.636 1.00 0.00 C +HETATM 342 C6 RA3 B 3 1.546 -5.696 -3.325 1.00 0.00 C +HETATM 343 N6 RA3 B 3 2.593 -6.476 -3.025 1.00 0.00 N +HETATM 344 H61 RA3 B 3 2.805 -6.601 -2.035 1.00 0.00 H +HETATM 345 H62 RA3 B 3 3.020 -7.024 -3.789 1.00 0.00 H +HETATM 346 N1 RA3 B 3 1.129 -4.953 -2.309 1.00 0.00 N +HETATM 347 C2 RA3 B 3 0.109 -4.139 -2.559 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -0.133 -3.520 -1.769 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -0.504 -3.966 -3.706 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -0.025 -4.728 -4.719 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.623 -3.424 -6.958 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -4.638 -3.445 -6.576 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -2.751 -4.584 -6.454 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.905 -4.625 -5.412 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -2.997 -5.874 -7.009 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -2.917 -5.876 -7.972 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -3.610 -3.372 -8.405 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -3.041 -4.096 -8.668 1.00 0.00 H TER 359 RA3 B 3 -HETATM 360 H5T RC5 C 1 -5.036 -8.130 13.609 1.00 0.00 H -HETATM 361 O5' RC5 C 1 -4.723 -8.667 12.916 1.00 0.00 O -HETATM 362 C5' RC5 C 1 -3.929 -7.866 12.002 1.00 0.00 C -HETATM 363 H5'1 RC5 C 1 -4.353 -6.894 11.942 1.00 0.00 H -HETATM 364 H5'2 RC5 C 1 -3.920 -8.271 11.005 1.00 0.00 H -HETATM 365 C4' RC5 C 1 -2.502 -7.812 12.414 1.00 0.00 C -HETATM 366 H4' RC5 C 1 -2.474 -7.975 13.445 1.00 0.00 H -HETATM 367 O4' RC5 C 1 -1.647 -8.730 11.667 1.00 0.00 O -HETATM 368 C1' RC5 C 1 -0.389 -8.056 11.382 1.00 0.00 C -HETATM 369 H1' RC5 C 1 0.479 -8.615 11.588 1.00 0.00 H -HETATM 370 N1 RC5 C 1 -0.250 -7.699 9.929 1.00 0.00 N -HETATM 371 C6 RC5 C 1 -0.140 -6.381 9.472 1.00 0.00 C -HETATM 372 H6 RC5 C 1 -0.270 -5.558 10.129 1.00 0.00 H -HETATM 373 C5 RC5 C 1 0.027 -6.130 8.154 1.00 0.00 C -HETATM 374 H5 RC5 C 1 0.034 -5.146 7.788 1.00 0.00 H -HETATM 375 C4 RC5 C 1 0.202 -7.246 7.267 1.00 0.00 C -HETATM 376 N4 RC5 C 1 0.034 -7.061 6.029 1.00 0.00 N -HETATM 377 H41 RC5 C 1 -0.219 -7.790 5.388 1.00 0.00 H -HETATM 378 H42 RC5 C 1 -0.020 -6.094 5.683 1.00 0.00 H -HETATM 379 N3 RC5 C 1 0.099 -8.501 7.668 1.00 0.00 N -HETATM 380 C2 RC5 C 1 -0.102 -8.742 9.009 1.00 0.00 C -HETATM 381 O2 RC5 C 1 -0.067 -9.945 9.404 1.00 0.00 O -HETATM 382 C3' RC5 C 1 -1.808 -6.421 12.227 1.00 0.00 C -HETATM 383 H3' RC5 C 1 -1.977 -6.099 11.218 1.00 0.00 H -HETATM 384 C2' RC5 C 1 -0.348 -6.818 12.363 1.00 0.00 C -HETATM 385 H2'1 RC5 C 1 0.347 -6.044 12.064 1.00 0.00 H -HETATM 386 O2' RC5 C 1 0.088 -7.416 13.588 1.00 0.00 O -HETATM 387 HO'2 RC5 C 1 -0.199 -6.871 14.320 1.00 0.00 H -HETATM 388 O3' RC5 C 1 -2.351 -5.470 13.117 1.00 0.00 O -HETATM 389 P RC C 2 -2.137 -3.925 12.941 1.00 0.00 P -HETATM 390 O1P RC C 2 -0.677 -3.673 12.790 1.00 0.00 O -HETATM 391 O2P RC C 2 -2.848 -3.317 14.136 1.00 0.00 O -HETATM 392 O5' RC C 2 -2.934 -3.464 11.595 1.00 0.00 O -HETATM 393 C5' RC C 2 -2.250 -2.950 10.424 1.00 0.00 C -HETATM 394 H5'1 RC C 2 -1.494 -3.641 10.143 1.00 0.00 H -HETATM 395 H5'2 RC C 2 -1.708 -2.010 10.688 1.00 0.00 H -HETATM 396 C4' RC C 2 -3.246 -2.686 9.300 1.00 0.00 C -HETATM 397 H4' RC C 2 -4.006 -3.430 9.249 1.00 0.00 H -HETATM 398 O4' RC C 2 -3.904 -1.445 9.534 1.00 0.00 O -HETATM 399 C1' RC C 2 -4.377 -0.902 8.278 1.00 0.00 C -HETATM 400 H1' RC C 2 -5.511 -0.908 8.262 1.00 0.00 H -HETATM 401 N1 RC C 2 -3.906 0.496 8.115 1.00 0.00 N -HETATM 402 C6 RC C 2 -3.003 0.898 7.158 1.00 0.00 C -HETATM 403 H6 RC C 2 -2.432 0.174 6.642 1.00 0.00 H -HETATM 404 C5 RC C 2 -2.838 2.203 6.823 1.00 0.00 C -HETATM 405 H5 RC C 2 -2.066 2.528 6.092 1.00 0.00 H -HETATM 406 C4 RC C 2 -3.674 3.138 7.363 1.00 0.00 C -HETATM 407 N4 RC C 2 -3.710 4.381 7.063 1.00 0.00 N -HETATM 408 H41 RC C 2 -4.462 4.974 7.394 1.00 0.00 H -HETATM 409 H42 RC C 2 -3.195 4.677 6.267 1.00 0.00 H -HETATM 410 N3 RC C 2 -4.614 2.775 8.250 1.00 0.00 N -HETATM 411 C2 RC C 2 -4.617 1.483 8.740 1.00 0.00 C -HETATM 412 O2 RC C 2 -5.216 1.245 9.776 1.00 0.00 O -HETATM 413 C3' RC C 2 -2.713 -2.545 7.852 1.00 0.00 C -HETATM 414 H3' RC C 2 -1.953 -1.856 7.965 1.00 0.00 H -HETATM 415 C2' RC C 2 -3.969 -1.888 7.198 1.00 0.00 C -HETATM 416 H2'1 RC C 2 -3.733 -1.404 6.262 1.00 0.00 H -HETATM 417 O2' RC C 2 -5.121 -2.726 7.057 1.00 0.00 O -HETATM 418 HO'2 RC C 2 -5.308 -3.184 7.909 1.00 0.00 H -HETATM 419 O3' RC C 2 -2.196 -3.684 7.074 1.00 0.00 O -HETATM 420 P RC3 C 3 -1.077 -3.344 5.924 1.00 0.00 P -HETATM 421 O1P RC3 C 3 -0.804 -4.569 5.092 1.00 0.00 O -HETATM 422 O2P RC3 C 3 0.062 -2.707 6.683 1.00 0.00 O -HETATM 423 O5' RC3 C 3 -1.672 -2.234 4.972 1.00 0.00 O -HETATM 424 C5' RC3 C 3 -0.910 -1.116 4.505 1.00 0.00 C -HETATM 425 H5'1 RC3 C 3 0.176 -1.390 4.381 1.00 0.00 H -HETATM 426 H5'2 RC3 C 3 -0.879 -0.351 5.332 1.00 0.00 H -HETATM 427 C4' RC3 C 3 -1.371 -0.393 3.260 1.00 0.00 C -HETATM 428 H4' RC3 C 3 -0.995 0.612 3.341 1.00 0.00 H -HETATM 429 O4' RC3 C 3 -0.961 -0.870 1.952 1.00 0.00 O -HETATM 430 C1' RC3 C 3 -1.761 -0.049 1.072 1.00 0.00 C -HETATM 431 H1' RC3 C 3 -1.457 1.009 1.188 1.00 0.00 H -HETATM 432 N1 RC3 C 3 -1.475 -0.447 -0.301 1.00 0.00 N -HETATM 433 C6 RC3 C 3 -1.476 -1.774 -0.705 1.00 0.00 C -HETATM 434 H6 RC3 C 3 -1.651 -2.531 0.048 1.00 0.00 H -HETATM 435 C5 RC3 C 3 -1.039 -2.039 -1.994 1.00 0.00 C -HETATM 436 H5 RC3 C 3 -0.976 -3.059 -2.375 1.00 0.00 H -HETATM 437 C4 RC3 C 3 -0.751 -0.969 -2.831 1.00 0.00 C -HETATM 438 N4 RC3 C 3 -0.307 -1.182 -4.008 1.00 0.00 N -HETATM 439 H41 RC3 C 3 0.134 -0.331 -4.358 1.00 0.00 H -HETATM 440 H42 RC3 C 3 -0.053 -2.076 -4.383 1.00 0.00 H -HETATM 441 N3 RC3 C 3 -0.847 0.302 -2.493 1.00 0.00 N -HETATM 442 C2 RC3 C 3 -1.235 0.583 -1.215 1.00 0.00 C -HETATM 443 O2 RC3 C 3 -1.299 1.759 -0.881 1.00 0.00 O -HETATM 444 C3' RC3 C 3 -2.887 -0.196 3.110 1.00 0.00 C -HETATM 445 H3' RC3 C 3 -3.442 -0.984 3.575 1.00 0.00 H -HETATM 446 C2' RC3 C 3 -3.151 -0.211 1.573 1.00 0.00 C -HETATM 447 H2'1 RC3 C 3 -3.563 -1.200 1.383 1.00 0.00 H -HETATM 448 O2' RC3 C 3 -3.923 0.752 0.904 1.00 0.00 O -HETATM 449 HO'2 RC3 C 3 -3.798 1.595 1.355 1.00 0.00 H -HETATM 450 O3' RC3 C 3 -3.241 1.073 3.673 1.00 0.00 O -HETATM 451 H3T RC3 C 3 -4.185 1.127 3.705 1.00 0.00 H +HETATM 360 H5T RC5 C 1 -5.869 -2.014 18.885 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -5.165 -2.447 19.368 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.978 -2.003 18.673 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -3.895 -0.900 18.751 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -4.141 -2.244 17.645 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.595 -2.527 19.199 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.692 -2.779 20.220 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.369 -3.749 18.532 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.957 -4.147 18.566 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.934 -4.966 19.310 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.394 -4.654 17.282 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.581 -3.958 16.035 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.951 -2.986 16.011 1.00 0.00 H +HETATM 373 C5 RC5 C 1 -0.247 -4.565 14.842 1.00 0.00 C +HETATM 374 H5 RC5 C 1 -0.438 -4.014 13.951 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.369 -5.817 14.904 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.576 -6.436 13.791 1.00 0.00 N +HETATM 377 H41 RC5 C 1 1.214 -7.216 13.846 1.00 0.00 H +HETATM 378 H42 RC5 C 1 0.643 -5.800 13.022 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.590 -6.513 16.034 1.00 0.00 N +HETATM 380 C2 RC5 C 1 0.170 -5.967 17.245 1.00 0.00 C +HETATM 381 O2 RC5 C 1 0.324 -6.606 18.280 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -1.311 -1.760 18.928 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -1.294 -1.577 17.880 1.00 0.00 H +HETATM 384 C2' RC5 C 1 -0.217 -2.866 19.127 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.671 -2.670 18.452 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.067 -3.156 20.506 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.250 -2.278 20.891 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -0.995 -0.598 19.771 1.00 0.00 O +HETATM 389 P RC C 2 -1.727 0.847 19.591 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.787 1.892 20.068 1.00 0.00 O +HETATM 391 O2P RC C 2 -3.045 0.761 20.286 1.00 0.00 O +HETATM 392 O5' RC C 2 -2.016 0.990 18.020 1.00 0.00 O +HETATM 393 C5' RC C 2 -0.925 1.218 17.122 1.00 0.00 C +HETATM 394 H5'1 RC C 2 -0.066 0.631 17.509 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -0.617 2.250 17.116 1.00 0.00 H +HETATM 396 C4' RC C 2 -1.193 0.682 15.674 1.00 0.00 C +HETATM 397 H4' RC C 2 -1.946 -0.134 15.764 1.00 0.00 H +HETATM 398 O4' RC C 2 -1.698 1.611 14.670 1.00 0.00 O +HETATM 399 C1' RC C 2 -1.625 0.797 13.443 1.00 0.00 C +HETATM 400 H1' RC C 2 -2.571 0.236 13.343 1.00 0.00 H +HETATM 401 N1 RC C 2 -1.419 1.576 12.166 1.00 0.00 N +HETATM 402 C6 RC C 2 -0.300 1.429 11.360 1.00 0.00 C +HETATM 403 H6 RC C 2 0.569 1.018 11.787 1.00 0.00 H +HETATM 404 C5 RC C 2 -0.296 1.873 10.076 1.00 0.00 C +HETATM 405 H5 RC C 2 0.552 1.742 9.470 1.00 0.00 H +HETATM 406 C4 RC C 2 -1.527 2.385 9.595 1.00 0.00 C +HETATM 407 N4 RC C 2 -1.659 2.555 8.314 1.00 0.00 N +HETATM 408 H41 RC C 2 -0.957 2.208 7.604 1.00 0.00 H +HETATM 409 H42 RC C 2 -2.582 2.921 7.943 1.00 0.00 H +HETATM 410 N3 RC C 2 -2.609 2.511 10.275 1.00 0.00 N +HETATM 411 C2 RC C 2 -2.600 2.101 11.559 1.00 0.00 C +HETATM 412 O2 RC C 2 -3.646 2.278 12.235 1.00 0.00 O +HETATM 413 C3' RC C 2 0.051 0.104 14.992 1.00 0.00 C +HETATM 414 H3' RC C 2 0.663 0.951 14.691 1.00 0.00 H +HETATM 415 C2' RC C 2 -0.662 -0.387 13.698 1.00 0.00 C +HETATM 416 H2'1 RC C 2 0.073 -0.553 12.915 1.00 0.00 H +HETATM 417 O2' RC C 2 -1.461 -1.549 13.791 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -1.922 -1.555 12.961 1.00 0.00 H +HETATM 419 O3' RC C 2 0.687 -0.824 15.839 1.00 0.00 O +HETATM 420 P RC3 C 3 2.224 -1.201 15.647 1.00 0.00 P +HETATM 421 O1P RC3 C 3 2.536 -2.119 16.756 1.00 0.00 O +HETATM 422 O2P RC3 C 3 3.052 0.022 15.572 1.00 0.00 O +HETATM 423 O5' RC3 C 3 2.342 -2.071 14.298 1.00 0.00 O +HETATM 424 C5' RC3 C 3 2.724 -1.486 13.038 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 3.772 -1.578 12.933 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 2.393 -0.465 12.902 1.00 0.00 H +HETATM 427 C4' RC3 C 3 2.154 -2.428 11.926 1.00 0.00 C +HETATM 428 H4' RC3 C 3 1.173 -2.642 12.215 1.00 0.00 H +HETATM 429 O4' RC3 C 3 2.127 -1.736 10.647 1.00 0.00 O +HETATM 430 C1' RC3 C 3 2.664 -2.614 9.690 1.00 0.00 C +HETATM 431 H1' RC3 C 3 1.853 -3.243 9.294 1.00 0.00 H +HETATM 432 N1 RC3 C 3 3.190 -1.830 8.520 1.00 0.00 N +HETATM 433 C6 RC3 C 3 2.845 -2.181 7.261 1.00 0.00 C +HETATM 434 H6 RC3 C 3 2.205 -2.989 7.162 1.00 0.00 H +HETATM 435 C5 RC3 C 3 3.187 -1.474 6.171 1.00 0.00 C +HETATM 436 H5 RC3 C 3 2.792 -1.731 5.212 1.00 0.00 H +HETATM 437 C4 RC3 C 3 4.020 -0.358 6.433 1.00 0.00 C +HETATM 438 N4 RC3 C 3 4.320 0.427 5.406 1.00 0.00 N +HETATM 439 H41 RC3 C 3 4.961 1.198 5.537 1.00 0.00 H +HETATM 440 H42 RC3 C 3 3.759 0.205 4.572 1.00 0.00 H +HETATM 441 N3 RC3 C 3 4.492 -0.010 7.601 1.00 0.00 N +HETATM 442 C2 RC3 C 3 4.084 -0.727 8.691 1.00 0.00 C +HETATM 443 O2 RC3 C 3 4.492 -0.391 9.795 1.00 0.00 O +HETATM 444 C3' RC3 C 3 3.038 -3.729 11.805 1.00 0.00 C +HETATM 445 H3' RC3 C 3 3.748 -3.828 12.572 1.00 0.00 H +HETATM 446 C2' RC3 C 3 3.617 -3.553 10.392 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 4.548 -3.040 10.461 1.00 0.00 H +HETATM 448 O2' RC3 C 3 3.935 -4.770 9.748 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 4.523 -4.570 8.933 1.00 0.00 H +HETATM 450 O3' RC3 C 3 2.080 -4.785 11.903 1.00 0.00 O +HETATM 451 H3T RC3 C 3 1.622 -4.764 11.043 1.00 0.00 H TER 452 RC3 C 3 -HETATM 453 H5T RG5 D 1 1.599 -4.044 -5.249 1.00 0.00 H -HETATM 454 O5' RG5 D 1 1.362 -3.378 -4.633 1.00 0.00 O -HETATM 455 C5' RG5 D 1 2.588 -3.148 -3.879 1.00 0.00 C -HETATM 456 H5'1 RG5 D 1 2.559 -2.373 -3.121 1.00 0.00 H -HETATM 457 H5'2 RG5 D 1 3.366 -2.786 -4.615 1.00 0.00 H -HETATM 458 C4' RG5 D 1 3.213 -4.430 -3.197 1.00 0.00 C -HETATM 459 H4' RG5 D 1 4.201 -4.203 -2.906 1.00 0.00 H -HETATM 460 O4' RG5 D 1 2.469 -4.703 -2.004 1.00 0.00 O -HETATM 461 C1' RG5 D 1 2.662 -6.113 -1.785 1.00 0.00 C -HETATM 462 H1' RG5 D 1 3.722 -6.250 -1.557 1.00 0.00 H -HETATM 463 N9 RG5 D 1 1.813 -6.685 -0.682 1.00 0.00 N -HETATM 464 C8 RG5 D 1 1.563 -8.047 -0.546 1.00 0.00 C -HETATM 465 H8 RG5 D 1 1.954 -8.795 -1.214 1.00 0.00 H -HETATM 466 N7 RG5 D 1 0.840 -8.318 0.428 1.00 0.00 N -HETATM 467 C5 RG5 D 1 0.704 -7.150 1.130 1.00 0.00 C -HETATM 468 C6 RG5 D 1 0.163 -6.902 2.410 1.00 0.00 C -HETATM 469 O6 RG5 D 1 -0.390 -7.655 3.192 1.00 0.00 O -HETATM 470 N1 RG5 D 1 0.255 -5.548 2.713 1.00 0.00 N -HETATM 471 H1 RG5 D 1 -0.292 -5.270 3.534 1.00 0.00 H -HETATM 472 C2 RG5 D 1 0.732 -4.545 1.962 1.00 0.00 C -HETATM 473 N2 RG5 D 1 0.371 -3.364 2.284 1.00 0.00 N -HETATM 474 H21 RG5 D 1 0.556 -2.572 1.640 1.00 0.00 H -HETATM 475 H22 RG5 D 1 -0.153 -3.273 3.150 1.00 0.00 H -HETATM 476 N3 RG5 D 1 1.210 -4.756 0.765 1.00 0.00 N -HETATM 477 C4 RG5 D 1 1.280 -6.076 0.439 1.00 0.00 C -HETATM 478 C3' RG5 D 1 3.198 -5.718 -4.069 1.00 0.00 C -HETATM 479 H3' RG5 D 1 2.643 -5.550 -4.990 1.00 0.00 H -HETATM 480 C2' RG5 D 1 2.353 -6.656 -3.181 1.00 0.00 C -HETATM 481 H2'1 RG5 D 1 1.262 -6.510 -3.270 1.00 0.00 H -HETATM 482 O2' RG5 D 1 2.627 -8.046 -3.377 1.00 0.00 O -HETATM 483 HO'2 RG5 D 1 2.119 -8.357 -4.124 1.00 0.00 H -HETATM 484 O3' RG5 D 1 4.522 -6.197 -4.342 1.00 0.00 O -HETATM 485 P RG D 2 5.325 -5.943 -5.674 1.00 0.00 P -HETATM 486 O1P RG D 2 4.496 -6.381 -6.807 1.00 0.00 O -HETATM 487 O2P RG D 2 6.608 -6.618 -5.551 1.00 0.00 O -HETATM 488 O5' RG D 2 5.646 -4.394 -5.718 1.00 0.00 O -HETATM 489 C5' RG D 2 6.774 -3.833 -5.003 1.00 0.00 C -HETATM 490 H5'1 RG D 2 7.639 -4.336 -5.279 1.00 0.00 H -HETATM 491 H5'2 RG D 2 6.673 -4.079 -3.975 1.00 0.00 H -HETATM 492 C4' RG D 2 6.863 -2.339 -5.289 1.00 0.00 C -HETATM 493 H4' RG D 2 6.583 -2.235 -6.356 1.00 0.00 H -HETATM 494 O4' RG D 2 5.821 -1.747 -4.512 1.00 0.00 O -HETATM 495 C1' RG D 2 6.435 -1.162 -3.315 1.00 0.00 C -HETATM 496 H1' RG D 2 5.714 -0.441 -2.995 1.00 0.00 H -HETATM 497 N9 RG D 2 6.574 -2.096 -2.186 1.00 0.00 N -HETATM 498 C8 RG D 2 7.673 -2.879 -1.836 1.00 0.00 C -HETATM 499 H8 RG D 2 8.636 -2.902 -2.358 1.00 0.00 H -HETATM 500 N7 RG D 2 7.392 -3.775 -0.898 1.00 0.00 N -HETATM 501 C5 RG D 2 6.036 -3.527 -0.562 1.00 0.00 C -HETATM 502 C6 RG D 2 5.133 -4.210 0.363 1.00 0.00 C -HETATM 503 O6 RG D 2 5.325 -5.240 1.085 1.00 0.00 O -HETATM 504 N1 RG D 2 3.876 -3.563 0.440 1.00 0.00 N -HETATM 505 H1 RG D 2 3.133 -4.042 0.901 1.00 0.00 H -HETATM 506 C2 RG D 2 3.600 -2.433 -0.266 1.00 0.00 C -HETATM 507 N2 RG D 2 2.333 -2.127 -0.208 1.00 0.00 N -HETATM 508 H21 RG D 2 1.685 -2.725 0.213 1.00 0.00 H -HETATM 509 H22 RG D 2 2.017 -1.459 -0.838 1.00 0.00 H -HETATM 510 N3 RG D 2 4.393 -1.822 -1.126 1.00 0.00 N -HETATM 511 C4 RG D 2 5.605 -2.430 -1.242 1.00 0.00 C -HETATM 512 C3' RG D 2 8.171 -1.596 -5.039 1.00 0.00 C -HETATM 513 H3' RG D 2 8.926 -2.254 -4.619 1.00 0.00 H -HETATM 514 C2' RG D 2 7.769 -0.647 -3.877 1.00 0.00 C -HETATM 515 H2'1 RG D 2 8.487 -0.763 -3.037 1.00 0.00 H -HETATM 516 O2' RG D 2 7.623 0.697 -4.296 1.00 0.00 O -HETATM 517 HO'2 RG D 2 6.859 0.606 -4.900 1.00 0.00 H -HETATM 518 O3' RG D 2 8.774 -0.920 -6.166 1.00 0.00 O -HETATM 519 P RG3 D 3 9.793 -1.684 -7.168 1.00 0.00 P -HETATM 520 O1P RG3 D 3 9.907 -3.108 -6.754 1.00 0.00 O -HETATM 521 O2P RG3 D 3 11.056 -0.934 -7.282 1.00 0.00 O -HETATM 522 O5' RG3 D 3 8.999 -1.553 -8.577 1.00 0.00 O -HETATM 523 C5' RG3 D 3 7.615 -1.914 -8.677 1.00 0.00 C -HETATM 524 H5'1 RG3 D 3 6.979 -1.086 -8.309 1.00 0.00 H -HETATM 525 H5'2 RG3 D 3 7.455 -2.782 -7.998 1.00 0.00 H -HETATM 526 C4' RG3 D 3 7.294 -2.286 -10.112 1.00 0.00 C -HETATM 527 H4' RG3 D 3 7.719 -3.291 -10.219 1.00 0.00 H -HETATM 528 O4' RG3 D 3 5.897 -2.349 -10.372 1.00 0.00 O -HETATM 529 C1' RG3 D 3 5.409 -1.111 -10.791 1.00 0.00 C -HETATM 530 H1' RG3 D 3 4.990 -1.267 -11.791 1.00 0.00 H -HETATM 531 N9 RG3 D 3 4.379 -0.521 -9.868 1.00 0.00 N -HETATM 532 C8 RG3 D 3 3.942 0.790 -9.834 1.00 0.00 C -HETATM 533 H8 RG3 D 3 4.396 1.563 -10.396 1.00 0.00 H -HETATM 534 N7 RG3 D 3 3.025 1.001 -8.941 1.00 0.00 N -HETATM 535 C5 RG3 D 3 2.670 -0.237 -8.461 1.00 0.00 C -HETATM 536 C6 RG3 D 3 1.801 -0.647 -7.341 1.00 0.00 C -HETATM 537 O6 RG3 D 3 1.051 -0.014 -6.611 1.00 0.00 O -HETATM 538 N1 RG3 D 3 1.933 -1.984 -7.028 1.00 0.00 N -HETATM 539 H1 RG3 D 3 1.515 -2.236 -6.119 1.00 0.00 H -HETATM 540 C2 RG3 D 3 2.635 -2.858 -7.740 1.00 0.00 C -HETATM 541 N2 RG3 D 3 2.664 -4.083 -7.271 1.00 0.00 N -HETATM 542 H21 RG3 D 3 2.177 -4.208 -6.423 1.00 0.00 H -HETATM 543 H22 RG3 D 3 3.393 -4.759 -7.536 1.00 0.00 H -HETATM 544 N3 RG3 D 3 3.441 -2.501 -8.725 1.00 0.00 N -HETATM 545 C4 RG3 D 3 3.498 -1.169 -9.024 1.00 0.00 C -HETATM 546 C3' RG3 D 3 7.808 -1.221 -11.116 1.00 0.00 C -HETATM 547 H3' RG3 D 3 8.782 -0.810 -10.857 1.00 0.00 H -HETATM 548 C2' RG3 D 3 6.617 -0.215 -11.074 1.00 0.00 C -HETATM 549 H2'1 RG3 D 3 6.782 0.450 -10.220 1.00 0.00 H -HETATM 550 O2' RG3 D 3 6.302 0.673 -12.148 1.00 0.00 O -HETATM 551 HO'2 RG3 D 3 5.822 1.445 -11.795 1.00 0.00 H -HETATM 552 O3' RG3 D 3 7.953 -1.904 -12.343 1.00 0.00 O -HETATM 553 H3T RG3 D 3 8.267 -1.335 -13.036 1.00 0.00 H +HETATM 453 H5T RG5 D 1 3.325 -13.113 -4.208 1.00 0.00 H +HETATM 454 O5' RG5 D 1 2.462 -12.817 -4.410 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.662 -11.570 -5.102 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 1.747 -11.018 -5.371 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 3.093 -11.787 -6.052 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.533 -10.555 -4.306 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.692 -9.594 -4.846 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.862 -10.107 -3.134 1.00 0.00 O +HETATM 461 C1' RG5 D 1 3.838 -10.149 -2.080 1.00 0.00 C +HETATM 462 H1' RG5 D 1 4.581 -9.382 -2.266 1.00 0.00 H +HETATM 463 N9 RG5 D 1 3.256 -10.099 -0.703 1.00 0.00 N +HETATM 464 C8 RG5 D 1 2.992 -11.227 0.071 1.00 0.00 C +HETATM 465 H8 RG5 D 1 3.207 -12.200 -0.217 1.00 0.00 H +HETATM 466 N7 RG5 D 1 2.660 -10.936 1.282 1.00 0.00 N +HETATM 467 C5 RG5 D 1 2.523 -9.532 1.241 1.00 0.00 C +HETATM 468 C6 RG5 D 1 1.942 -8.686 2.227 1.00 0.00 C +HETATM 469 O6 RG5 D 1 1.521 -9.019 3.379 1.00 0.00 O +HETATM 470 N1 RG5 D 1 1.903 -7.395 1.836 1.00 0.00 N +HETATM 471 H1 RG5 D 1 1.203 -6.829 2.281 1.00 0.00 H +HETATM 472 C2 RG5 D 1 2.280 -6.883 0.603 1.00 0.00 C +HETATM 473 N2 RG5 D 1 1.846 -5.698 0.348 1.00 0.00 N +HETATM 474 H21 RG5 D 1 1.876 -5.367 -0.655 1.00 0.00 H +HETATM 475 H22 RG5 D 1 1.252 -5.181 0.991 1.00 0.00 H +HETATM 476 N3 RG5 D 1 2.895 -7.657 -0.293 1.00 0.00 N +HETATM 477 C4 RG5 D 1 2.947 -9.016 0.078 1.00 0.00 C +HETATM 478 C3' RG5 D 1 4.836 -11.246 -3.861 1.00 0.00 C +HETATM 479 H3' RG5 D 1 4.869 -12.211 -4.325 1.00 0.00 H +HETATM 480 C2' RG5 D 1 4.474 -11.504 -2.364 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 3.754 -12.325 -2.380 1.00 0.00 H +HETATM 482 O2' RG5 D 1 5.557 -11.913 -1.470 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 5.881 -12.755 -1.916 1.00 0.00 H +HETATM 484 O3' RG5 D 1 6.028 -10.469 -4.043 1.00 0.00 O +HETATM 485 P RG D 2 6.740 -10.297 -5.509 1.00 0.00 P +HETATM 486 O1P RG D 2 6.497 -11.511 -6.356 1.00 0.00 O +HETATM 487 O2P RG D 2 8.176 -9.926 -5.309 1.00 0.00 O +HETATM 488 O5' RG D 2 5.979 -9.028 -6.236 1.00 0.00 O +HETATM 489 C5' RG D 2 6.111 -7.642 -5.835 1.00 0.00 C +HETATM 490 H5'1 RG D 2 7.022 -7.308 -6.269 1.00 0.00 H +HETATM 491 H5'2 RG D 2 6.194 -7.536 -4.747 1.00 0.00 H +HETATM 492 C4' RG D 2 5.034 -6.738 -6.465 1.00 0.00 C +HETATM 493 H4' RG D 2 4.118 -7.347 -6.668 1.00 0.00 H +HETATM 494 O4' RG D 2 4.628 -5.812 -5.436 1.00 0.00 O +HETATM 495 C1' RG D 2 4.348 -4.558 -5.969 1.00 0.00 C +HETATM 496 H1' RG D 2 3.339 -4.562 -6.309 1.00 0.00 H +HETATM 497 N9 RG D 2 4.629 -3.527 -4.943 1.00 0.00 N +HETATM 498 C8 RG D 2 5.799 -3.277 -4.291 1.00 0.00 C +HETATM 499 H8 RG D 2 6.653 -3.807 -4.499 1.00 0.00 H +HETATM 500 N7 RG D 2 5.805 -2.373 -3.351 1.00 0.00 N +HETATM 501 C5 RG D 2 4.488 -1.936 -3.436 1.00 0.00 C +HETATM 502 C6 RG D 2 3.810 -0.971 -2.570 1.00 0.00 C +HETATM 503 O6 RG D 2 4.233 -0.270 -1.661 1.00 0.00 O +HETATM 504 N1 RG D 2 2.472 -0.832 -2.934 1.00 0.00 N +HETATM 505 H1 RG D 2 1.862 -0.250 -2.362 1.00 0.00 H +HETATM 506 C2 RG D 2 1.890 -1.507 -3.914 1.00 0.00 C +HETATM 507 N2 RG D 2 0.644 -1.203 -4.197 1.00 0.00 N +HETATM 508 H21 RG D 2 0.157 -1.817 -4.863 1.00 0.00 H +HETATM 509 H22 RG D 2 0.167 -0.590 -3.558 1.00 0.00 H +HETATM 510 N3 RG D 2 2.445 -2.444 -4.705 1.00 0.00 N +HETATM 511 C4 RG D 2 3.760 -2.625 -4.388 1.00 0.00 C +HETATM 512 C3' RG D 2 5.395 -5.886 -7.705 1.00 0.00 C +HETATM 513 H3' RG D 2 6.430 -5.979 -7.985 1.00 0.00 H +HETATM 514 C2' RG D 2 5.271 -4.462 -7.139 1.00 0.00 C +HETATM 515 H2'1 RG D 2 6.242 -4.169 -6.777 1.00 0.00 H +HETATM 516 O2' RG D 2 4.900 -3.459 -8.100 1.00 0.00 O +HETATM 517 HO'2 RG D 2 4.687 -2.610 -7.630 1.00 0.00 H +HETATM 518 O3' RG D 2 4.711 -6.304 -8.864 1.00 0.00 O +HETATM 519 P RG3 D 3 5.119 -7.606 -9.622 1.00 0.00 P +HETATM 520 O1P RG3 D 3 4.356 -8.762 -9.173 1.00 0.00 O +HETATM 521 O2P RG3 D 3 6.598 -7.635 -9.519 1.00 0.00 O +HETATM 522 O5' RG3 D 3 4.742 -7.375 -11.151 1.00 0.00 O +HETATM 523 C5' RG3 D 3 5.363 -6.373 -11.949 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.241 -5.992 -11.421 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 4.646 -5.571 -12.130 1.00 0.00 H +HETATM 526 C4' RG3 D 3 5.928 -6.943 -13.311 1.00 0.00 C +HETATM 527 H4' RG3 D 3 6.719 -6.263 -13.644 1.00 0.00 H +HETATM 528 O4' RG3 D 3 6.370 -8.238 -13.087 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.572 -9.179 -13.742 1.00 0.00 C +HETATM 530 H1' RG3 D 3 6.061 -9.657 -14.519 1.00 0.00 H +HETATM 531 N9 RG3 D 3 5.074 -10.360 -12.900 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.153 -11.292 -13.245 1.00 0.00 C +HETATM 533 H8 RG3 D 3 3.541 -11.150 -14.172 1.00 0.00 H +HETATM 534 N7 RG3 D 3 3.913 -12.206 -12.318 1.00 0.00 N +HETATM 535 C5 RG3 D 3 4.726 -11.814 -11.245 1.00 0.00 C +HETATM 536 C6 RG3 D 3 5.066 -12.482 -9.989 1.00 0.00 C +HETATM 537 O6 RG3 D 3 4.788 -13.639 -9.659 1.00 0.00 O +HETATM 538 N1 RG3 D 3 5.989 -11.840 -9.262 1.00 0.00 N +HETATM 539 H1 RG3 D 3 5.853 -11.889 -8.253 1.00 0.00 H +HETATM 540 C2 RG3 D 3 6.674 -10.831 -9.730 1.00 0.00 C +HETATM 541 N2 RG3 D 3 7.413 -10.205 -8.881 1.00 0.00 N +HETATM 542 H21 RG3 D 3 7.304 -9.242 -8.980 1.00 0.00 H +HETATM 543 H22 RG3 D 3 7.504 -10.566 -7.950 1.00 0.00 H +HETATM 544 N3 RG3 D 3 6.652 -10.390 -10.991 1.00 0.00 N +HETATM 545 C4 RG3 D 3 5.544 -10.791 -11.664 1.00 0.00 C +HETATM 546 C3' RG3 D 3 4.865 -7.018 -14.388 1.00 0.00 C +HETATM 547 H3' RG3 D 3 4.009 -6.407 -14.103 1.00 0.00 H +HETATM 548 C2' RG3 D 3 4.420 -8.480 -14.439 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 3.524 -8.537 -13.746 1.00 0.00 H +HETATM 550 O2' RG3 D 3 4.174 -9.079 -15.718 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 3.694 -8.367 -16.299 1.00 0.00 H +HETATM 552 O3' RG3 D 3 5.458 -6.558 -15.639 1.00 0.00 O +HETATM 553 H3T RG3 D 3 4.840 -6.060 -16.152 1.00 0.00 H TER 554 RG3 D 3 -HETATM 555 H5T RU5 E 1 8.783 -1.388 3.831 1.00 0.00 H -HETATM 556 O5' RU5 E 1 8.758 -1.287 4.758 1.00 0.00 O -HETATM 557 C5' RU5 E 1 8.338 0.080 4.913 1.00 0.00 C -HETATM 558 H5'1 RU5 E 1 7.512 0.265 4.324 1.00 0.00 H -HETATM 559 H5'2 RU5 E 1 9.076 0.825 4.596 1.00 0.00 H -HETATM 560 C4' RU5 E 1 7.850 0.410 6.321 1.00 0.00 C -HETATM 561 H4' RU5 E 1 7.969 1.480 6.460 1.00 0.00 H -HETATM 562 O4' RU5 E 1 6.474 0.339 6.472 1.00 0.00 O -HETATM 563 C1' RU5 E 1 6.133 -0.873 7.180 1.00 0.00 C -HETATM 564 H1' RU5 E 1 5.644 -0.442 8.067 1.00 0.00 H -HETATM 565 N1 RU5 E 1 5.194 -1.730 6.407 1.00 0.00 N -HETATM 566 C6 RU5 E 1 5.630 -2.485 5.354 1.00 0.00 C -HETATM 567 H6 RU5 E 1 6.637 -2.427 5.017 1.00 0.00 H -HETATM 568 C5 RU5 E 1 4.761 -3.243 4.657 1.00 0.00 C -HETATM 569 H5 RU5 E 1 5.136 -3.878 3.834 1.00 0.00 H -HETATM 570 C4 RU5 E 1 3.387 -3.321 4.994 1.00 0.00 C -HETATM 571 O4 RU5 E 1 2.515 -3.971 4.379 1.00 0.00 O -HETATM 572 N3 RU5 E 1 2.954 -2.560 5.986 1.00 0.00 N -HETATM 573 H3 RU5 E 1 1.956 -2.443 6.131 1.00 0.00 H -HETATM 574 C2 RU5 E 1 3.844 -1.750 6.720 1.00 0.00 C -HETATM 575 O2 RU5 E 1 3.352 -0.989 7.565 1.00 0.00 O -HETATM 576 C3' RU5 E 1 8.465 -0.223 7.611 1.00 0.00 C -HETATM 577 H3' RU5 E 1 9.463 -0.573 7.329 1.00 0.00 H -HETATM 578 C2' RU5 E 1 7.467 -1.384 7.611 1.00 0.00 C -HETATM 579 H2'1 RU5 E 1 7.895 -2.064 6.910 1.00 0.00 H -HETATM 580 O2' RU5 E 1 7.408 -2.189 8.794 1.00 0.00 O -HETATM 581 HO'2 RU5 E 1 6.533 -2.224 9.113 1.00 0.00 H -HETATM 582 O3' RU5 E 1 8.440 0.656 8.720 1.00 0.00 O -HETATM 583 P RU E 2 9.491 1.853 8.891 1.00 0.00 P -HETATM 584 O1P RU E 2 10.843 1.371 8.492 1.00 0.00 O -HETATM 585 O2P RU E 2 9.308 2.421 10.225 1.00 0.00 O -HETATM 586 O5' RU E 2 9.026 3.014 7.844 1.00 0.00 O -HETATM 587 C5' RU E 2 9.719 3.412 6.698 1.00 0.00 C -HETATM 588 H5'1 RU E 2 9.922 2.578 6.067 1.00 0.00 H -HETATM 589 H5'2 RU E 2 10.619 3.881 6.998 1.00 0.00 H -HETATM 590 C4' RU E 2 8.958 4.409 5.864 1.00 0.00 C -HETATM 591 H4' RU E 2 8.611 5.176 6.547 1.00 0.00 H -HETATM 592 O4' RU E 2 7.832 3.843 5.200 1.00 0.00 O -HETATM 593 C1' RU E 2 8.131 3.680 3.788 1.00 0.00 C -HETATM 594 H1' RU E 2 8.241 2.624 3.537 1.00 0.00 H -HETATM 595 N1 RU E 2 7.117 4.274 2.845 1.00 0.00 N -HETATM 596 C6 RU E 2 6.851 3.621 1.655 1.00 0.00 C -HETATM 597 H6 RU E 2 7.346 2.670 1.486 1.00 0.00 H -HETATM 598 C5 RU E 2 5.918 3.963 0.758 1.00 0.00 C -HETATM 599 H5 RU E 2 5.770 3.359 -0.138 1.00 0.00 H -HETATM 600 C4 RU E 2 5.170 5.168 1.030 1.00 0.00 C -HETATM 601 O4 RU E 2 4.269 5.601 0.377 1.00 0.00 O -HETATM 602 N3 RU E 2 5.495 5.844 2.198 1.00 0.00 N -HETATM 603 H3 RU E 2 5.034 6.728 2.435 1.00 0.00 H -HETATM 604 C2 RU E 2 6.505 5.520 3.062 1.00 0.00 C -HETATM 605 O2 RU E 2 6.711 6.301 3.997 1.00 0.00 O -HETATM 606 C3' RU E 2 9.785 5.082 4.745 1.00 0.00 C -HETATM 607 H3' RU E 2 9.274 6.004 4.593 1.00 0.00 H -HETATM 608 C2' RU E 2 9.622 4.048 3.613 1.00 0.00 C -HETATM 609 H2'1 RU E 2 9.699 4.528 2.627 1.00 0.00 H -HETATM 610 O2' RU E 2 10.517 2.930 3.675 1.00 0.00 O -HETATM 611 HO'2 RU E 2 10.289 2.483 4.501 1.00 0.00 H -HETATM 612 O3' RU E 2 11.178 5.394 5.087 1.00 0.00 O -HETATM 613 P RU3 E 3 11.976 6.550 4.251 1.00 0.00 P -HETATM 614 O1P RU3 E 3 13.410 6.550 4.707 1.00 0.00 O -HETATM 615 O2P RU3 E 3 11.146 7.814 4.342 1.00 0.00 O -HETATM 616 O5' RU3 E 3 11.946 6.250 2.687 1.00 0.00 O -HETATM 617 C5' RU3 E 3 10.867 6.589 1.757 1.00 0.00 C -HETATM 618 H5'1 RU3 E 3 11.097 7.532 1.302 1.00 0.00 H -HETATM 619 H5'2 RU3 E 3 9.911 6.609 2.256 1.00 0.00 H -HETATM 620 C4' RU3 E 3 10.994 5.528 0.623 1.00 0.00 C -HETATM 621 H4' RU3 E 3 11.505 4.627 1.087 1.00 0.00 H -HETATM 622 O4' RU3 E 3 9.673 5.172 0.278 1.00 0.00 O -HETATM 623 C1' RU3 E 3 9.560 5.013 -1.099 1.00 0.00 C -HETATM 624 H1' RU3 E 3 10.128 4.175 -1.410 1.00 0.00 H -HETATM 625 N1 RU3 E 3 8.121 5.008 -1.597 1.00 0.00 N -HETATM 626 C6 RU3 E 3 7.690 3.955 -2.460 1.00 0.00 C -HETATM 627 H6 RU3 E 3 8.397 3.102 -2.699 1.00 0.00 H -HETATM 628 C5 RU3 E 3 6.464 4.022 -3.026 1.00 0.00 C -HETATM 629 H5 RU3 E 3 6.171 3.235 -3.714 1.00 0.00 H -HETATM 630 C4 RU3 E 3 5.591 5.133 -2.743 1.00 0.00 C -HETATM 631 O4 RU3 E 3 4.501 5.226 -3.221 1.00 0.00 O -HETATM 632 N3 RU3 E 3 6.065 6.075 -1.898 1.00 0.00 N -HETATM 633 H3 RU3 E 3 5.401 6.665 -1.469 1.00 0.00 H -HETATM 634 C2 RU3 E 3 7.267 6.051 -1.283 1.00 0.00 C -HETATM 635 O2 RU3 E 3 7.535 6.980 -0.522 1.00 0.00 O -HETATM 636 C3' RU3 E 3 11.655 6.034 -0.651 1.00 0.00 C -HETATM 637 H3' RU3 E 3 12.154 7.031 -0.525 1.00 0.00 H -HETATM 638 C2' RU3 E 3 10.429 6.176 -1.558 1.00 0.00 C -HETATM 639 H2'1 RU3 E 3 9.989 7.083 -1.283 1.00 0.00 H -HETATM 640 O2' RU3 E 3 10.692 6.241 -2.930 1.00 0.00 O -HETATM 641 HO'2 RU3 E 3 11.120 7.090 -3.078 1.00 0.00 H -HETATM 642 O3' RU3 E 3 12.587 5.098 -1.096 1.00 0.00 O -HETATM 643 H3T RU3 E 3 12.981 4.606 -0.369 1.00 0.00 H +HETATM 555 H5T RU5 E 1 10.782 8.912 -1.216 1.00 0.00 H +HETATM 556 O5' RU5 E 1 11.052 8.882 -2.100 1.00 0.00 O +HETATM 557 C5' RU5 E 1 9.985 8.175 -2.798 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 9.391 8.917 -3.300 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.396 7.672 -2.089 1.00 0.00 H +HETATM 560 C4' RU5 E 1 10.497 7.210 -3.902 1.00 0.00 C +HETATM 561 H4' RU5 E 1 11.499 7.413 -4.069 1.00 0.00 H +HETATM 562 O4' RU5 E 1 10.380 5.943 -3.311 1.00 0.00 O +HETATM 563 C1' RU5 E 1 9.200 5.349 -3.779 1.00 0.00 C +HETATM 564 H1' RU5 E 1 9.500 4.546 -4.446 1.00 0.00 H +HETATM 565 N1 RU5 E 1 8.321 4.784 -2.616 1.00 0.00 N +HETATM 566 C6 RU5 E 1 6.970 5.066 -2.500 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.490 5.439 -3.321 1.00 0.00 H +HETATM 568 C5 RU5 E 1 6.326 4.938 -1.344 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.264 5.213 -1.259 1.00 0.00 H +HETATM 570 C4 RU5 E 1 6.973 4.281 -0.275 1.00 0.00 C +HETATM 571 O4 RU5 E 1 6.513 4.133 0.853 1.00 0.00 O +HETATM 572 N3 RU5 E 1 8.242 3.774 -0.480 1.00 0.00 N +HETATM 573 H3 RU5 E 1 8.632 3.085 0.129 1.00 0.00 H +HETATM 574 C2 RU5 E 1 8.919 3.936 -1.654 1.00 0.00 C +HETATM 575 O2 RU5 E 1 9.958 3.280 -1.840 1.00 0.00 O +HETATM 576 C3' RU5 E 1 9.648 7.136 -5.236 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.235 8.052 -5.557 1.00 0.00 H +HETATM 578 C2' RU5 E 1 8.466 6.342 -4.750 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.844 7.085 -4.139 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.591 5.736 -5.642 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 7.099 6.353 -6.136 1.00 0.00 H +HETATM 582 O3' RU5 E 1 10.444 6.586 -6.275 1.00 0.00 O +HETATM 583 P RU E 2 11.456 7.501 -7.168 1.00 0.00 P +HETATM 584 O1P RU E 2 12.171 6.737 -8.230 1.00 0.00 O +HETATM 585 O2P RU E 2 12.202 8.393 -6.280 1.00 0.00 O +HETATM 586 O5' RU E 2 10.372 8.434 -7.950 1.00 0.00 O +HETATM 587 C5' RU E 2 9.406 7.867 -8.821 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.039 6.958 -8.314 1.00 0.00 H +HETATM 589 H5'2 RU E 2 9.887 7.554 -9.757 1.00 0.00 H +HETATM 590 C4' RU E 2 8.302 8.865 -9.084 1.00 0.00 C +HETATM 591 H4' RU E 2 8.633 9.888 -9.170 1.00 0.00 H +HETATM 592 O4' RU E 2 7.333 8.815 -8.025 1.00 0.00 O +HETATM 593 C1' RU E 2 6.503 7.641 -8.174 1.00 0.00 C +HETATM 594 H1' RU E 2 7.028 6.872 -7.673 1.00 0.00 H +HETATM 595 N1 RU E 2 5.147 7.734 -7.507 1.00 0.00 N +HETATM 596 C6 RU E 2 4.659 6.718 -6.667 1.00 0.00 C +HETATM 597 H6 RU E 2 5.259 5.745 -6.516 1.00 0.00 H +HETATM 598 C5 RU E 2 3.353 6.851 -6.215 1.00 0.00 C +HETATM 599 H5 RU E 2 2.850 6.035 -5.660 1.00 0.00 H +HETATM 600 C4 RU E 2 2.509 7.990 -6.503 1.00 0.00 C +HETATM 601 O4 RU E 2 1.328 8.035 -6.216 1.00 0.00 O +HETATM 602 N3 RU E 2 3.094 8.977 -7.184 1.00 0.00 N +HETATM 603 H3 RU E 2 2.608 9.848 -7.164 1.00 0.00 H +HETATM 604 C2 RU E 2 4.360 8.888 -7.753 1.00 0.00 C +HETATM 605 O2 RU E 2 4.746 9.753 -8.525 1.00 0.00 O +HETATM 606 C3' RU E 2 7.317 8.524 -10.243 1.00 0.00 C +HETATM 607 H3' RU E 2 6.599 9.349 -10.180 1.00 0.00 H +HETATM 608 C2' RU E 2 6.484 7.341 -9.706 1.00 0.00 C +HETATM 609 H2'1 RU E 2 5.479 7.437 -10.081 1.00 0.00 H +HETATM 610 O2' RU E 2 6.884 5.995 -10.027 1.00 0.00 O +HETATM 611 HO'2 RU E 2 7.798 5.916 -9.770 1.00 0.00 H +HETATM 612 O3' RU E 2 7.990 8.430 -11.515 1.00 0.00 O +HETATM 613 P RU3 E 3 7.392 9.038 -12.856 1.00 0.00 P +HETATM 614 O1P RU3 E 3 7.938 8.388 -14.056 1.00 0.00 O +HETATM 615 O2P RU3 E 3 7.584 10.541 -12.790 1.00 0.00 O +HETATM 616 O5' RU3 E 3 5.813 8.722 -12.817 1.00 0.00 O +HETATM 617 C5' RU3 E 3 5.344 7.432 -12.765 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 4.355 7.434 -12.276 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 5.931 6.789 -12.126 1.00 0.00 H +HETATM 620 C4' RU3 E 3 5.144 6.719 -14.167 1.00 0.00 C +HETATM 621 H4' RU3 E 3 6.121 6.577 -14.651 1.00 0.00 H +HETATM 622 O4' RU3 E 3 4.435 5.503 -14.080 1.00 0.00 O +HETATM 623 C1' RU3 E 3 3.066 5.689 -14.515 1.00 0.00 C +HETATM 624 H1' RU3 E 3 3.017 5.265 -15.503 1.00 0.00 H +HETATM 625 N1 RU3 E 3 2.036 5.120 -13.590 1.00 0.00 N +HETATM 626 C6 RU3 E 3 1.932 5.589 -12.294 1.00 0.00 C +HETATM 627 H6 RU3 E 3 2.744 6.213 -11.849 1.00 0.00 H +HETATM 628 C5 RU3 E 3 0.849 5.181 -11.545 1.00 0.00 C +HETATM 629 H5 RU3 E 3 0.764 5.459 -10.492 1.00 0.00 H +HETATM 630 C4 RU3 E 3 -0.155 4.281 -12.013 1.00 0.00 C +HETATM 631 O4 RU3 E 3 -1.221 3.918 -11.524 1.00 0.00 O +HETATM 632 N3 RU3 E 3 0.059 3.867 -13.305 1.00 0.00 N +HETATM 633 H3 RU3 E 3 -0.535 3.148 -13.570 1.00 0.00 H +HETATM 634 C2 RU3 E 3 1.090 4.207 -14.103 1.00 0.00 C +HETATM 635 O2 RU3 E 3 1.144 3.685 -15.236 1.00 0.00 O +HETATM 636 C3' RU3 E 3 4.306 7.585 -15.090 1.00 0.00 C +HETATM 637 H3' RU3 E 3 4.446 8.670 -14.959 1.00 0.00 H +HETATM 638 C2' RU3 E 3 2.913 7.190 -14.710 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 2.655 7.631 -13.799 1.00 0.00 H +HETATM 640 O2' RU3 E 3 1.762 7.511 -15.565 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 1.619 8.457 -15.510 1.00 0.00 H +HETATM 642 O3' RU3 E 3 4.595 7.215 -16.447 1.00 0.00 O +HETATM 643 H3T RU3 E 3 4.155 7.797 -17.017 1.00 0.00 H TER 644 RU3 E 3 -HETATM 645 H5T RAN F 1 8.529 -14.034 8.933 1.00 0.00 H -HETATM 646 O5' RAN F 1 9.363 -13.566 8.895 1.00 0.00 O -HETATM 647 C5' RAN F 1 9.106 -12.329 8.131 1.00 0.00 C -HETATM 648 H5'1 RAN F 1 8.377 -11.712 8.688 1.00 0.00 H -HETATM 649 H5'2 RAN F 1 8.629 -12.549 7.171 1.00 0.00 H -HETATM 650 C4' RAN F 1 10.470 -11.602 7.901 1.00 0.00 C -HETATM 651 H4' RAN F 1 10.938 -12.168 7.104 1.00 0.00 H -HETATM 652 O4' RAN F 1 10.126 -10.290 7.431 1.00 0.00 O -HETATM 653 C1' RAN F 1 10.679 -9.364 8.313 1.00 0.00 C -HETATM 654 H1' RAN F 1 11.674 -9.095 7.936 1.00 0.00 H -HETATM 655 N9 RAN F 1 9.795 -8.156 8.364 1.00 0.00 N -HETATM 656 C8 RAN F 1 9.902 -7.139 9.263 1.00 0.00 C -HETATM 657 H8 RAN F 1 10.535 -7.264 10.073 1.00 0.00 H -HETATM 658 N7 RAN F 1 9.240 -6.083 8.992 1.00 0.00 N -HETATM 659 C5 RAN F 1 8.498 -6.461 7.842 1.00 0.00 C -HETATM 660 C6 RAN F 1 7.501 -5.828 7.069 1.00 0.00 C -HETATM 661 N6 RAN F 1 6.921 -4.704 7.205 1.00 0.00 N -HETATM 662 H61 RAN F 1 6.269 -4.417 6.469 1.00 0.00 H -HETATM 663 H62 RAN F 1 7.254 -4.001 7.896 1.00 0.00 H -HETATM 664 N1 RAN F 1 6.938 -6.468 6.068 1.00 0.00 N -HETATM 665 C2 RAN F 1 7.411 -7.651 5.754 1.00 0.00 C -HETATM 666 H2 RAN F 1 6.846 -8.019 4.997 1.00 0.00 H -HETATM 667 N3 RAN F 1 8.343 -8.354 6.317 1.00 0.00 N -HETATM 668 C4 RAN F 1 8.847 -7.713 7.416 1.00 0.00 C -HETATM 669 C3' RAN F 1 11.305 -11.451 9.183 1.00 0.00 C -HETATM 670 H3' RAN F 1 11.116 -12.161 9.845 1.00 0.00 H -HETATM 671 C2' RAN F 1 10.907 -10.058 9.658 1.00 0.00 C -HETATM 672 H2'1 RAN F 1 9.912 -10.169 10.138 1.00 0.00 H -HETATM 673 O2' RAN F 1 11.827 -9.372 10.451 1.00 0.00 O -HETATM 674 HO'2 RAN F 1 12.553 -9.016 9.919 1.00 0.00 H -HETATM 675 O3' RAN F 1 12.706 -11.555 8.914 1.00 0.00 O -HETATM 676 H3T RAN F 1 12.743 -12.004 8.043 1.00 0.00 H +HETATM 645 H5T RAN F 1 6.964 10.953 10.658 1.00 0.00 H +HETATM 646 O5' RAN F 1 7.514 11.178 9.902 1.00 0.00 O +HETATM 647 C5' RAN F 1 7.212 10.316 8.780 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 7.581 10.940 7.975 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 6.141 10.109 8.765 1.00 0.00 H +HETATM 650 C4' RAN F 1 7.979 8.927 8.788 1.00 0.00 C +HETATM 651 H4' RAN F 1 8.133 8.645 9.812 1.00 0.00 H +HETATM 652 O4' RAN F 1 7.178 7.935 8.134 1.00 0.00 O +HETATM 653 C1' RAN F 1 8.122 6.917 7.809 1.00 0.00 C +HETATM 654 H1' RAN F 1 8.034 6.136 8.539 1.00 0.00 H +HETATM 655 N9 RAN F 1 7.796 6.388 6.453 1.00 0.00 N +HETATM 656 C8 RAN F 1 8.216 6.637 5.167 1.00 0.00 C +HETATM 657 H8 RAN F 1 8.976 7.426 4.906 1.00 0.00 H +HETATM 658 N7 RAN F 1 7.812 5.861 4.250 1.00 0.00 N +HETATM 659 C5 RAN F 1 6.974 5.037 4.928 1.00 0.00 C +HETATM 660 C6 RAN F 1 6.057 3.992 4.615 1.00 0.00 C +HETATM 661 N6 RAN F 1 5.736 3.584 3.397 1.00 0.00 N +HETATM 662 H61 RAN F 1 5.061 2.908 3.206 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.092 4.062 2.590 1.00 0.00 H +HETATM 664 N1 RAN F 1 5.250 3.423 5.504 1.00 0.00 N +HETATM 665 C2 RAN F 1 5.369 3.771 6.791 1.00 0.00 C +HETATM 666 H2 RAN F 1 4.761 3.376 7.571 1.00 0.00 H +HETATM 667 N3 RAN F 1 6.152 4.758 7.257 1.00 0.00 N +HETATM 668 C4 RAN F 1 6.918 5.360 6.292 1.00 0.00 C +HETATM 669 C3' RAN F 1 9.338 8.922 8.086 1.00 0.00 C +HETATM 670 H3' RAN F 1 9.198 9.409 7.118 1.00 0.00 H +HETATM 671 C2' RAN F 1 9.554 7.417 7.944 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.164 7.081 7.090 1.00 0.00 H +HETATM 673 O2' RAN F 1 10.159 6.761 9.100 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.052 5.848 8.933 1.00 0.00 H +HETATM 675 O3' RAN F 1 10.437 9.528 8.714 1.00 0.00 O +HETATM 676 H3T RAN F 1 10.345 10.447 8.916 1.00 0.00 H TER 677 RAN F 1 -HETATM 678 H5T RCN G 1 6.666 11.041 15.724 1.00 0.00 H -HETATM 679 O5' RCN G 1 7.207 11.551 15.107 1.00 0.00 O -HETATM 680 C5' RCN G 1 7.407 10.916 13.823 1.00 0.00 C -HETATM 681 H5'1 RCN G 1 7.995 11.533 13.111 1.00 0.00 H -HETATM 682 H5'2 RCN G 1 6.442 10.726 13.320 1.00 0.00 H -HETATM 683 C4' RCN G 1 8.276 9.557 13.933 1.00 0.00 C -HETATM 684 H4' RCN G 1 8.018 8.982 14.788 1.00 0.00 H -HETATM 685 O4' RCN G 1 8.001 8.825 12.748 1.00 0.00 O -HETATM 686 C1' RCN G 1 8.952 7.820 12.579 1.00 0.00 C -HETATM 687 H1' RCN G 1 8.508 6.939 12.909 1.00 0.00 H -HETATM 688 N1 RCN G 1 9.283 7.600 11.137 1.00 0.00 N -HETATM 689 C6 RCN G 1 9.011 6.435 10.512 1.00 0.00 C -HETATM 690 H6 RCN G 1 8.380 5.657 10.944 1.00 0.00 H -HETATM 691 C5 RCN G 1 9.356 6.232 9.223 1.00 0.00 C -HETATM 692 H5 RCN G 1 8.978 5.287 8.806 1.00 0.00 H -HETATM 693 C4 RCN G 1 9.966 7.283 8.537 1.00 0.00 C -HETATM 694 N4 RCN G 1 10.242 7.235 7.254 1.00 0.00 N -HETATM 695 H41 RCN G 1 10.568 8.043 6.716 1.00 0.00 H -HETATM 696 H42 RCN G 1 10.404 6.348 6.786 1.00 0.00 H -HETATM 697 N3 RCN G 1 10.217 8.473 9.096 1.00 0.00 N -HETATM 698 C2 RCN G 1 9.850 8.636 10.353 1.00 0.00 C -HETATM 699 O2 RCN G 1 10.093 9.731 10.873 1.00 0.00 O -HETATM 700 C3' RCN G 1 9.810 9.611 13.940 1.00 0.00 C -HETATM 701 H3' RCN G 1 10.110 10.294 13.109 1.00 0.00 H -HETATM 702 C2' RCN G 1 10.077 8.139 13.529 1.00 0.00 C -HETATM 703 H2'1 RCN G 1 11.041 8.078 13.074 1.00 0.00 H -HETATM 704 O2' RCN G 1 9.956 7.267 14.607 1.00 0.00 O -HETATM 705 HO'2 RCN G 1 9.799 6.378 14.158 1.00 0.00 H -HETATM 706 O3' RCN G 1 10.474 10.032 15.157 1.00 0.00 O -HETATM 707 H3T RCN G 1 9.821 10.246 15.822 1.00 0.00 H +HETATM 678 H5T RCN G 1 0.069 -16.066 8.451 1.00 0.00 H +HETATM 679 O5' RCN G 1 0.519 -16.687 7.832 1.00 0.00 O +HETATM 680 C5' RCN G 1 1.288 -15.885 6.992 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 1.777 -15.051 7.639 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 0.617 -15.372 6.287 1.00 0.00 H +HETATM 683 C4' RCN G 1 2.430 -16.584 6.319 1.00 0.00 C +HETATM 684 H4' RCN G 1 2.007 -17.520 6.035 1.00 0.00 H +HETATM 685 O4' RCN G 1 2.854 -15.958 5.121 1.00 0.00 O +HETATM 686 C1' RCN G 1 4.274 -15.919 5.155 1.00 0.00 C +HETATM 687 H1' RCN G 1 4.687 -16.856 4.778 1.00 0.00 H +HETATM 688 N1 RCN G 1 4.823 -14.829 4.260 1.00 0.00 N +HETATM 689 C6 RCN G 1 4.439 -13.533 4.452 1.00 0.00 C +HETATM 690 H6 RCN G 1 3.836 -13.263 5.274 1.00 0.00 H +HETATM 691 C5 RCN G 1 4.596 -12.607 3.468 1.00 0.00 C +HETATM 692 H5 RCN G 1 4.275 -11.635 3.516 1.00 0.00 H +HETATM 693 C4 RCN G 1 5.431 -12.967 2.389 1.00 0.00 C +HETATM 694 N4 RCN G 1 5.687 -12.084 1.435 1.00 0.00 N +HETATM 695 H41 RCN G 1 6.004 -12.450 0.580 1.00 0.00 H +HETATM 696 H42 RCN G 1 5.126 -11.229 1.445 1.00 0.00 H +HETATM 697 N3 RCN G 1 5.777 -14.198 2.118 1.00 0.00 N +HETATM 698 C2 RCN G 1 5.431 -15.137 3.051 1.00 0.00 C +HETATM 699 O2 RCN G 1 5.754 -16.389 2.814 1.00 0.00 O +HETATM 700 C3' RCN G 1 3.596 -16.897 7.253 1.00 0.00 C +HETATM 701 H3' RCN G 1 3.331 -16.669 8.273 1.00 0.00 H +HETATM 702 C2' RCN G 1 4.562 -15.891 6.639 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 4.164 -14.886 6.981 1.00 0.00 H +HETATM 704 O2' RCN G 1 5.948 -15.999 6.976 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 6.445 -16.540 6.295 1.00 0.00 H +HETATM 706 O3' RCN G 1 3.847 -18.327 7.162 1.00 0.00 O +HETATM 707 H3T RCN G 1 4.296 -18.411 6.335 1.00 0.00 H TER 708 RCN G 1 -HETATM 709 H5T RGN H 1 9.094 -14.279 -9.746 1.00 0.00 H -HETATM 710 O5' RGN H 1 9.463 -14.462 -8.855 1.00 0.00 O -HETATM 711 C5' RGN H 1 8.814 -13.527 -7.995 1.00 0.00 C -HETATM 712 H5'1 RGN H 1 7.772 -13.767 -7.947 1.00 0.00 H -HETATM 713 H5'2 RGN H 1 8.921 -12.583 -8.460 1.00 0.00 H -HETATM 714 C4' RGN H 1 9.442 -13.487 -6.577 1.00 0.00 C -HETATM 715 H4' RGN H 1 10.355 -12.966 -6.594 1.00 0.00 H -HETATM 716 O4' RGN H 1 8.496 -12.793 -5.699 1.00 0.00 O -HETATM 717 C1' RGN H 1 8.216 -13.619 -4.584 1.00 0.00 C -HETATM 718 H1' RGN H 1 8.895 -13.270 -3.879 1.00 0.00 H -HETATM 719 N9 RGN H 1 6.789 -13.526 -4.120 1.00 0.00 N -HETATM 720 C8 RGN H 1 6.043 -14.585 -3.583 1.00 0.00 C -HETATM 721 H8 RGN H 1 6.410 -15.568 -3.531 1.00 0.00 H -HETATM 722 N7 RGN H 1 4.837 -14.285 -3.216 1.00 0.00 N -HETATM 723 C5 RGN H 1 4.801 -12.903 -3.430 1.00 0.00 C -HETATM 724 C6 RGN H 1 3.778 -11.905 -3.112 1.00 0.00 C -HETATM 725 O6 RGN H 1 2.758 -11.998 -2.515 1.00 0.00 O -HETATM 726 N1 RGN H 1 4.016 -10.662 -3.548 1.00 0.00 N -HETATM 727 H1 RGN H 1 3.392 -9.880 -3.366 1.00 0.00 H -HETATM 728 C2 RGN H 1 5.130 -10.311 -4.119 1.00 0.00 C -HETATM 729 N2 RGN H 1 5.279 -9.080 -4.472 1.00 0.00 N -HETATM 730 H21 RGN H 1 4.640 -8.402 -4.075 1.00 0.00 H -HETATM 731 H22 RGN H 1 6.124 -8.738 -4.926 1.00 0.00 H -HETATM 732 N3 RGN H 1 6.122 -11.169 -4.388 1.00 0.00 N -HETATM 733 C4 RGN H 1 5.939 -12.453 -3.961 1.00 0.00 C -HETATM 734 C3' RGN H 1 9.691 -14.855 -6.001 1.00 0.00 C -HETATM 735 H3' RGN H 1 9.632 -15.589 -6.768 1.00 0.00 H -HETATM 736 C2' RGN H 1 8.528 -15.066 -5.025 1.00 0.00 C -HETATM 737 H2'1 RGN H 1 7.710 -15.332 -5.643 1.00 0.00 H -HETATM 738 O2' RGN H 1 8.708 -16.175 -4.075 1.00 0.00 O -HETATM 739 HO'2 RGN H 1 7.860 -16.328 -3.693 1.00 0.00 H -HETATM 740 O3' RGN H 1 11.003 -14.984 -5.419 1.00 0.00 O -HETATM 741 H3T RGN H 1 11.015 -14.814 -4.468 1.00 0.00 H +HETATM 709 H5T RGN H 1 16.688 -6.203 -1.896 1.00 0.00 H +HETATM 710 O5' RGN H 1 17.052 -5.338 -1.994 1.00 0.00 O +HETATM 711 C5' RGN H 1 15.969 -4.441 -2.248 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 15.523 -4.046 -1.329 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 15.178 -5.014 -2.712 1.00 0.00 H +HETATM 714 C4' RGN H 1 16.228 -3.237 -3.117 1.00 0.00 C +HETATM 715 H4' RGN H 1 15.933 -3.541 -4.180 1.00 0.00 H +HETATM 716 O4' RGN H 1 15.448 -2.124 -2.596 1.00 0.00 O +HETATM 717 C1' RGN H 1 16.283 -1.012 -2.288 1.00 0.00 C +HETATM 718 H1' RGN H 1 16.315 -0.413 -3.161 1.00 0.00 H +HETATM 719 N9 RGN H 1 15.775 -0.243 -1.125 1.00 0.00 N +HETATM 720 C8 RGN H 1 16.558 0.302 -0.104 1.00 0.00 C +HETATM 721 H8 RGN H 1 17.629 0.027 -0.019 1.00 0.00 H +HETATM 722 N7 RGN H 1 15.955 1.138 0.690 1.00 0.00 N +HETATM 723 C5 RGN H 1 14.701 1.273 0.071 1.00 0.00 C +HETATM 724 C6 RGN H 1 13.557 2.080 0.356 1.00 0.00 C +HETATM 725 O6 RGN H 1 13.339 2.866 1.259 1.00 0.00 O +HETATM 726 N1 RGN H 1 12.521 1.952 -0.505 1.00 0.00 N +HETATM 727 H1 RGN H 1 11.798 2.614 -0.316 1.00 0.00 H +HETATM 728 C2 RGN H 1 12.509 1.143 -1.524 1.00 0.00 C +HETATM 729 N2 RGN H 1 11.403 1.024 -2.267 1.00 0.00 N +HETATM 730 H21 RGN H 1 10.720 1.768 -2.160 1.00 0.00 H +HETATM 731 H22 RGN H 1 11.273 0.171 -2.840 1.00 0.00 H +HETATM 732 N3 RGN H 1 13.523 0.356 -1.863 1.00 0.00 N +HETATM 733 C4 RGN H 1 14.592 0.461 -1.064 1.00 0.00 C +HETATM 734 C3' RGN H 1 17.696 -2.711 -3.047 1.00 0.00 C +HETATM 735 H3' RGN H 1 18.305 -3.565 -2.712 1.00 0.00 H +HETATM 736 C2' RGN H 1 17.645 -1.562 -2.063 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 17.620 -1.962 -1.056 1.00 0.00 H +HETATM 738 O2' RGN H 1 18.729 -0.649 -2.042 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 19.109 -0.467 -2.859 1.00 0.00 H +HETATM 740 O3' RGN H 1 18.073 -2.362 -4.408 1.00 0.00 O +HETATM 741 H3T RGN H 1 17.813 -3.053 -4.994 1.00 0.00 H TER 742 RGN H 1 -HETATM 743 H5T RUN I 1 14.968 6.151 -10.671 1.00 0.00 H -HETATM 744 O5' RUN I 1 15.312 6.077 -9.791 1.00 0.00 O -HETATM 745 C5' RUN I 1 14.695 5.051 -9.061 1.00 0.00 C -HETATM 746 H5'1 RUN I 1 14.784 4.080 -9.511 1.00 0.00 H -HETATM 747 H5'2 RUN I 1 13.656 5.136 -9.100 1.00 0.00 H -HETATM 748 C4' RUN I 1 15.094 4.972 -7.544 1.00 0.00 C -HETATM 749 H4' RUN I 1 15.685 5.840 -7.309 1.00 0.00 H -HETATM 750 O4' RUN I 1 13.920 4.948 -6.803 1.00 0.00 O -HETATM 751 C1' RUN I 1 14.162 4.234 -5.547 1.00 0.00 C -HETATM 752 H1' RUN I 1 14.263 4.925 -4.766 1.00 0.00 H -HETATM 753 N1 RUN I 1 13.098 3.241 -5.164 1.00 0.00 N -HETATM 754 C6 RUN I 1 12.579 3.233 -3.904 1.00 0.00 C -HETATM 755 H6 RUN I 1 12.805 4.154 -3.264 1.00 0.00 H -HETATM 756 C5 RUN I 1 11.745 2.273 -3.461 1.00 0.00 C -HETATM 757 H5 RUN I 1 11.454 2.280 -2.432 1.00 0.00 H -HETATM 758 C4 RUN I 1 11.488 1.106 -4.220 1.00 0.00 C -HETATM 759 O4 RUN I 1 10.992 0.018 -3.881 1.00 0.00 O -HETATM 760 N3 RUN I 1 11.874 1.187 -5.516 1.00 0.00 N -HETATM 761 H3 RUN I 1 11.525 0.445 -6.135 1.00 0.00 H -HETATM 762 C2 RUN I 1 12.686 2.193 -6.007 1.00 0.00 C -HETATM 763 O2 RUN I 1 13.185 2.046 -7.175 1.00 0.00 O -HETATM 764 C3' RUN I 1 15.852 3.677 -7.227 1.00 0.00 C -HETATM 765 H3' RUN I 1 15.445 2.842 -7.777 1.00 0.00 H -HETATM 766 C2' RUN I 1 15.576 3.626 -5.741 1.00 0.00 C -HETATM 767 H2'1 RUN I 1 15.542 2.582 -5.483 1.00 0.00 H -HETATM 768 O2' RUN I 1 16.453 4.351 -4.875 1.00 0.00 O -HETATM 769 HO'2 RUN I 1 16.397 5.293 -5.032 1.00 0.00 H -HETATM 770 O3' RUN I 1 17.264 3.828 -7.619 1.00 0.00 O -HETATM 771 H3T RUN I 1 17.637 4.560 -7.209 1.00 0.00 H +HETATM 743 H5T RUN I 1 15.830 1.057 8.520 1.00 0.00 H +HETATM 744 O5' RUN I 1 15.182 0.369 8.545 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.563 0.393 7.229 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.347 0.426 6.471 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 14.074 1.365 7.138 1.00 0.00 H +HETATM 748 C4' RUN I 1 13.528 -0.700 6.898 1.00 0.00 C +HETATM 749 H4' RUN I 1 13.413 -1.332 7.719 1.00 0.00 H +HETATM 750 O4' RUN I 1 12.315 -0.049 6.554 1.00 0.00 O +HETATM 751 C1' RUN I 1 11.597 -0.906 5.706 1.00 0.00 C +HETATM 752 H1' RUN I 1 10.761 -1.394 6.211 1.00 0.00 H +HETATM 753 N1 RUN I 1 11.176 -0.259 4.386 1.00 0.00 N +HETATM 754 C6 RUN I 1 9.918 -0.507 3.842 1.00 0.00 C +HETATM 755 H6 RUN I 1 9.248 -1.166 4.396 1.00 0.00 H +HETATM 756 C5 RUN I 1 9.499 0.281 2.824 1.00 0.00 C +HETATM 757 H5 RUN I 1 8.443 0.179 2.480 1.00 0.00 H +HETATM 758 C4 RUN I 1 10.298 1.364 2.270 1.00 0.00 C +HETATM 759 O4 RUN I 1 9.976 2.105 1.339 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.514 1.500 2.802 1.00 0.00 N +HETATM 761 H3 RUN I 1 12.049 2.262 2.489 1.00 0.00 H +HETATM 762 C2 RUN I 1 11.961 0.788 3.885 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.112 1.079 4.327 1.00 0.00 O +HETATM 764 C3' RUN I 1 13.911 -1.542 5.723 1.00 0.00 C +HETATM 765 H3' RUN I 1 14.337 -0.960 4.865 1.00 0.00 H +HETATM 766 C2' RUN I 1 12.496 -2.102 5.373 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 12.428 -2.331 4.317 1.00 0.00 H +HETATM 768 O2' RUN I 1 12.113 -3.298 6.096 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 11.636 -3.045 6.870 1.00 0.00 H +HETATM 770 O3' RUN I 1 14.889 -2.554 6.060 1.00 0.00 O +HETATM 771 H3T RUN I 1 14.811 -3.216 5.382 1.00 0.00 H TER 772 RUN I 1 ENDMDL MODEL 2 -HETATM 1 H5T RA5 A 1 -10.363 -14.077 0.951 1.00 0.00 H -HETATM 2 O5' RA5 A 1 -10.119 -13.609 1.754 1.00 0.00 O -HETATM 3 C5' RA5 A 1 -10.477 -12.271 1.603 1.00 0.00 C -HETATM 4 H5'1 RA5 A 1 -11.542 -12.344 1.269 1.00 0.00 H -HETATM 5 H5'2 RA5 A 1 -9.936 -11.602 0.870 1.00 0.00 H -HETATM 6 C4' RA5 A 1 -10.531 -11.572 2.932 1.00 0.00 C -HETATM 7 H4' RA5 A 1 -10.651 -12.362 3.729 1.00 0.00 H -HETATM 8 O4' RA5 A 1 -9.374 -10.793 3.207 1.00 0.00 O -HETATM 9 C1' RA5 A 1 -9.776 -9.852 4.247 1.00 0.00 C -HETATM 10 H1' RA5 A 1 -9.459 -10.289 5.175 1.00 0.00 H -HETATM 11 N9 RA5 A 1 -9.075 -8.529 4.127 1.00 0.00 N -HETATM 12 C8 RA5 A 1 -9.135 -7.595 3.134 1.00 0.00 C -HETATM 13 H8 RA5 A 1 -9.700 -7.710 2.223 1.00 0.00 H -HETATM 14 N7 RA5 A 1 -8.419 -6.562 3.391 1.00 0.00 N -HETATM 15 C5 RA5 A 1 -7.928 -6.767 4.660 1.00 0.00 C -HETATM 16 C6 RA5 A 1 -7.065 -6.024 5.519 1.00 0.00 C -HETATM 17 N6 RA5 A 1 -6.458 -4.902 5.248 1.00 0.00 N -HETATM 18 H61 RA5 A 1 -5.850 -4.516 5.956 1.00 0.00 H -HETATM 19 H62 RA5 A 1 -6.818 -4.379 4.494 1.00 0.00 H -HETATM 20 N1 RA5 A 1 -6.652 -6.577 6.650 1.00 0.00 N -HETATM 21 C2 RA5 A 1 -6.934 -7.860 6.884 1.00 0.00 C -HETATM 22 H2 RA5 A 1 -6.466 -8.254 7.783 1.00 0.00 H -HETATM 23 N3 RA5 A 1 -7.781 -8.688 6.161 1.00 0.00 N -HETATM 24 C4 RA5 A 1 -8.263 -8.042 5.086 1.00 0.00 C -HETATM 25 C3' RA5 A 1 -11.657 -10.523 3.044 1.00 0.00 C -HETATM 26 H3' RA5 A 1 -11.598 -9.795 2.252 1.00 0.00 H -HETATM 27 C2' RA5 A 1 -11.280 -9.854 4.377 1.00 0.00 C -HETATM 28 H2'1 RA5 A 1 -11.635 -8.870 4.424 1.00 0.00 H -HETATM 29 O2' RA5 A 1 -11.790 -10.615 5.505 1.00 0.00 O -HETATM 30 HO'2 RA5 A 1 -11.114 -11.306 5.714 1.00 0.00 H -HETATM 31 O3' RA5 A 1 -12.949 -11.202 3.024 1.00 0.00 O -HETATM 32 P RA A 2 -14.105 -10.933 1.923 1.00 0.00 P -HETATM 33 O1P RA A 2 -15.171 -11.876 2.243 1.00 0.00 O -HETATM 34 O2P RA A 2 -13.487 -11.040 0.573 1.00 0.00 O -HETATM 35 O5' RA A 2 -14.655 -9.424 1.975 1.00 0.00 O -HETATM 36 C5' RA A 2 -14.381 -8.392 0.912 1.00 0.00 C -HETATM 37 H5'1 RA A 2 -13.334 -8.087 0.811 1.00 0.00 H -HETATM 38 H5'2 RA A 2 -14.593 -8.793 -0.051 1.00 0.00 H -HETATM 39 C4' RA A 2 -15.332 -7.204 1.155 1.00 0.00 C -HETATM 40 H4' RA A 2 -16.323 -7.613 1.220 1.00 0.00 H -HETATM 41 O4' RA A 2 -15.076 -6.530 2.365 1.00 0.00 O -HETATM 42 C1' RA A 2 -15.683 -5.270 2.227 1.00 0.00 C -HETATM 43 H1' RA A 2 -16.522 -5.285 2.932 1.00 0.00 H -HETATM 44 N9 RA A 2 -14.868 -4.115 2.746 1.00 0.00 N -HETATM 45 C8 RA A 2 -13.512 -4.023 2.743 1.00 0.00 C -HETATM 46 H8 RA A 2 -12.865 -4.726 2.337 1.00 0.00 H -HETATM 47 N7 RA A 2 -13.116 -2.933 3.347 1.00 0.00 N -HETATM 48 C5 RA A 2 -14.253 -2.149 3.569 1.00 0.00 C -HETATM 49 C6 RA A 2 -14.480 -0.881 4.113 1.00 0.00 C -HETATM 50 N6 RA A 2 -13.519 -0.058 4.541 1.00 0.00 N -HETATM 51 H61 RA A 2 -13.837 0.878 4.661 1.00 0.00 H -HETATM 52 H62 RA A 2 -12.593 -0.193 4.117 1.00 0.00 H -HETATM 53 N1 RA A 2 -15.775 -0.576 4.388 1.00 0.00 N -HETATM 54 C2 RA A 2 -16.705 -1.401 4.089 1.00 0.00 C -HETATM 55 H2 RA A 2 -17.675 -1.139 4.420 1.00 0.00 H -HETATM 56 N3 RA A 2 -16.651 -2.618 3.559 1.00 0.00 N -HETATM 57 C4 RA A 2 -15.364 -2.931 3.237 1.00 0.00 C -HETATM 58 C3' RA A 2 -15.485 -6.185 0.043 1.00 0.00 C -HETATM 59 H3' RA A 2 -14.479 -5.858 -0.125 1.00 0.00 H -HETATM 60 C2' RA A 2 -16.296 -5.108 0.822 1.00 0.00 C -HETATM 61 H2'1 RA A 2 -16.031 -4.080 0.440 1.00 0.00 H -HETATM 62 O2' RA A 2 -17.655 -5.322 0.903 1.00 0.00 O -HETATM 63 HO'2 RA A 2 -18.143 -4.535 1.176 1.00 0.00 H -HETATM 64 O3' RA A 2 -15.988 -6.737 -1.116 1.00 0.00 O -HETATM 65 P RA A 3 -15.839 -5.941 -2.579 1.00 0.00 P -HETATM 66 O1P RA A 3 -16.746 -4.751 -2.471 1.00 0.00 O -HETATM 67 O2P RA A 3 -16.147 -6.863 -3.704 1.00 0.00 O -HETATM 68 O5' RA A 3 -14.247 -5.490 -2.716 1.00 0.00 O -HETATM 69 C5' RA A 3 -13.710 -4.204 -2.460 1.00 0.00 C -HETATM 70 H5'1 RA A 3 -14.517 -3.745 -1.920 1.00 0.00 H -HETATM 71 H5'2 RA A 3 -13.663 -3.642 -3.426 1.00 0.00 H -HETATM 72 C4' RA A 3 -12.426 -4.113 -1.566 1.00 0.00 C -HETATM 73 H4' RA A 3 -12.526 -4.852 -0.758 1.00 0.00 H -HETATM 74 O4' RA A 3 -11.154 -4.257 -2.218 1.00 0.00 O -HETATM 75 C1' RA A 3 -10.174 -3.734 -1.242 1.00 0.00 C -HETATM 76 H1' RA A 3 -9.620 -4.543 -0.920 1.00 0.00 H -HETATM 77 N9 RA A 3 -9.194 -2.768 -1.788 1.00 0.00 N -HETATM 78 C8 RA A 3 -9.230 -1.413 -2.004 1.00 0.00 C -HETATM 79 H8 RA A 3 -10.125 -0.867 -2.002 1.00 0.00 H -HETATM 80 N7 RA A 3 -8.141 -0.779 -2.363 1.00 0.00 N -HETATM 81 C5 RA A 3 -7.209 -1.817 -2.116 1.00 0.00 C -HETATM 82 C6 RA A 3 -5.798 -2.013 -2.227 1.00 0.00 C -HETATM 83 N6 RA A 3 -4.906 -1.072 -2.431 1.00 0.00 N -HETATM 84 H61 RA A 3 -5.212 -0.137 -2.446 1.00 0.00 H -HETATM 85 H62 RA A 3 -3.932 -1.373 -2.441 1.00 0.00 H -HETATM 86 N1 RA A 3 -5.164 -3.154 -2.008 1.00 0.00 N -HETATM 87 C2 RA A 3 -5.935 -4.227 -1.707 1.00 0.00 C -HETATM 88 H2 RA A 3 -5.436 -5.229 -1.558 1.00 0.00 H -HETATM 89 N3 RA A 3 -7.215 -4.211 -1.616 1.00 0.00 N -HETATM 90 C4 RA A 3 -7.854 -3.028 -1.858 1.00 0.00 C -HETATM 91 C3' RA A 3 -12.231 -2.778 -0.907 1.00 0.00 C -HETATM 92 H3' RA A 3 -11.930 -2.024 -1.658 1.00 0.00 H -HETATM 93 C2' RA A 3 -11.010 -3.111 -0.107 1.00 0.00 C -HETATM 94 H2'1 RA A 3 -10.677 -2.299 0.438 1.00 0.00 H -HETATM 95 O2' RA A 3 -11.068 -4.156 0.876 1.00 0.00 O -HETATM 96 HO'2 RA A 3 -10.196 -4.354 1.227 1.00 0.00 H -HETATM 97 O3' RA A 3 -13.353 -2.336 -0.227 1.00 0.00 O -HETATM 98 P RC A 4 -13.832 -0.780 -0.292 1.00 0.00 P -HETATM 99 O1P RC A 4 -15.109 -0.681 0.450 1.00 0.00 O -HETATM 100 O2P RC A 4 -13.816 -0.404 -1.673 1.00 0.00 O -HETATM 101 O5' RC A 4 -12.784 0.225 0.478 1.00 0.00 O -HETATM 102 C5' RC A 4 -13.054 1.520 1.002 1.00 0.00 C -HETATM 103 H5'1 RC A 4 -14.037 1.551 1.435 1.00 0.00 H -HETATM 104 H5'2 RC A 4 -13.182 2.122 0.070 1.00 0.00 H -HETATM 105 C4' RC A 4 -11.936 2.191 1.786 1.00 0.00 C -HETATM 106 H4' RC A 4 -11.051 2.256 1.169 1.00 0.00 H -HETATM 107 O4' RC A 4 -11.612 1.365 2.950 1.00 0.00 O -HETATM 108 C1' RC A 4 -11.171 2.149 4.065 1.00 0.00 C -HETATM 109 H1' RC A 4 -11.544 1.700 5.002 1.00 0.00 H -HETATM 110 N1 RC A 4 -9.692 2.375 4.151 1.00 0.00 N -HETATM 111 C6 RC A 4 -8.842 1.953 3.133 1.00 0.00 C -HETATM 112 H6 RC A 4 -9.270 1.567 2.188 1.00 0.00 H -HETATM 113 C5 RC A 4 -7.498 1.975 3.392 1.00 0.00 C -HETATM 114 H5 RC A 4 -6.825 1.717 2.608 1.00 0.00 H -HETATM 115 C4 RC A 4 -7.037 2.316 4.688 1.00 0.00 C -HETATM 116 N4 RC A 4 -5.779 2.420 4.942 1.00 0.00 N -HETATM 117 H41 RC A 4 -5.616 2.722 5.837 1.00 0.00 H -HETATM 118 H42 RC A 4 -5.019 2.093 4.291 1.00 0.00 H -HETATM 119 N3 RC A 4 -7.864 2.523 5.721 1.00 0.00 N -HETATM 120 C2 RC A 4 -9.184 2.583 5.467 1.00 0.00 C -HETATM 121 O2 RC A 4 -9.936 2.795 6.437 1.00 0.00 O -HETATM 122 C3' RC A 4 -12.059 3.595 2.360 1.00 0.00 C -HETATM 123 H3' RC A 4 -11.132 3.962 2.090 1.00 0.00 H -HETATM 124 C2' RC A 4 -12.001 3.423 3.931 1.00 0.00 C -HETATM 125 H2'1 RC A 4 -11.634 4.327 4.504 1.00 0.00 H -HETATM 126 O2' RC A 4 -13.235 2.969 4.557 1.00 0.00 O -HETATM 127 HO'2 RC A 4 -13.435 2.073 4.288 1.00 0.00 H -HETATM 128 O3' RC A 4 -13.063 4.405 1.822 1.00 0.00 O -HETATM 129 P RG A 5 -13.196 6.002 2.125 1.00 0.00 P -HETATM 130 O1P RG A 5 -13.444 6.183 3.590 1.00 0.00 O -HETATM 131 O2P RG A 5 -14.237 6.623 1.289 1.00 0.00 O -HETATM 132 O5' RG A 5 -11.760 6.523 1.762 1.00 0.00 O -HETATM 133 C5' RG A 5 -10.948 7.213 2.757 1.00 0.00 C -HETATM 134 H5'1 RG A 5 -10.758 6.586 3.661 1.00 0.00 H -HETATM 135 H5'2 RG A 5 -11.507 8.095 3.124 1.00 0.00 H -HETATM 136 C4' RG A 5 -9.629 7.742 2.096 1.00 0.00 C -HETATM 137 H4' RG A 5 -9.876 7.956 1.059 1.00 0.00 H -HETATM 138 O4' RG A 5 -8.541 6.864 2.295 1.00 0.00 O -HETATM 139 C1' RG A 5 -8.087 7.017 3.631 1.00 0.00 C -HETATM 140 H1' RG A 5 -8.717 6.464 4.316 1.00 0.00 H -HETATM 141 N9 RG A 5 -6.615 6.728 3.860 1.00 0.00 N -HETATM 142 C8 RG A 5 -5.839 7.168 4.894 1.00 0.00 C -HETATM 143 H8 RG A 5 -6.324 7.712 5.630 1.00 0.00 H -HETATM 144 N7 RG A 5 -4.599 6.718 4.946 1.00 0.00 N -HETATM 145 C5 RG A 5 -4.611 5.767 3.892 1.00 0.00 C -HETATM 146 C6 RG A 5 -3.686 4.693 3.643 1.00 0.00 C -HETATM 147 O6 RG A 5 -2.665 4.358 4.207 1.00 0.00 O -HETATM 148 N1 RG A 5 -4.064 3.872 2.585 1.00 0.00 N -HETATM 149 H1 RG A 5 -3.553 3.010 2.459 1.00 0.00 H -HETATM 150 C2 RG A 5 -5.226 4.077 1.892 1.00 0.00 C -HETATM 151 N2 RG A 5 -5.441 3.286 0.860 1.00 0.00 N -HETATM 152 H21 RG A 5 -4.830 2.490 0.770 1.00 0.00 H -HETATM 153 H22 RG A 5 -6.419 3.223 0.548 1.00 0.00 H -HETATM 154 N3 RG A 5 -6.111 5.046 2.074 1.00 0.00 N -HETATM 155 C4 RG A 5 -5.830 5.827 3.177 1.00 0.00 C -HETATM 156 C3' RG A 5 -9.077 9.051 2.783 1.00 0.00 C -HETATM 157 H3' RG A 5 -8.347 9.470 2.092 1.00 0.00 H -HETATM 158 C2' RG A 5 -8.208 8.499 3.907 1.00 0.00 C -HETATM 159 H2'1 RG A 5 -7.256 8.958 3.863 1.00 0.00 H -HETATM 160 O2' RG A 5 -8.780 8.759 5.235 1.00 0.00 O -HETATM 161 HO'2 RG A 5 -8.567 8.084 5.853 1.00 0.00 H -HETATM 162 O3' RG A 5 -10.027 10.013 3.121 1.00 0.00 O -HETATM 163 P RU A 6 -9.974 11.535 2.461 1.00 0.00 P -HETATM 164 O1P RU A 6 -11.365 12.028 2.679 1.00 0.00 O -HETATM 165 O2P RU A 6 -9.395 11.517 1.087 1.00 0.00 O -HETATM 166 O5' RU A 6 -9.133 12.487 3.412 1.00 0.00 O -HETATM 167 C5' RU A 6 -7.838 12.170 4.004 1.00 0.00 C -HETATM 168 H5'1 RU A 6 -7.983 11.320 4.691 1.00 0.00 H -HETATM 169 H5'2 RU A 6 -7.703 13.015 4.693 1.00 0.00 H -HETATM 170 C4' RU A 6 -6.504 12.167 3.188 1.00 0.00 C -HETATM 171 H4' RU A 6 -6.783 12.046 2.165 1.00 0.00 H -HETATM 172 O4' RU A 6 -5.824 10.933 3.379 1.00 0.00 O -HETATM 173 C1' RU A 6 -4.963 11.206 4.536 1.00 0.00 C -HETATM 174 H1' RU A 6 -5.535 10.827 5.422 1.00 0.00 H -HETATM 175 N1 RU A 6 -3.667 10.502 4.397 1.00 0.00 N -HETATM 176 C6 RU A 6 -2.944 10.414 3.223 1.00 0.00 C -HETATM 177 H6 RU A 6 -3.269 10.989 2.429 1.00 0.00 H -HETATM 178 C5 RU A 6 -1.821 9.665 3.122 1.00 0.00 C -HETATM 179 H5 RU A 6 -1.315 9.538 2.194 1.00 0.00 H -HETATM 180 C4 RU A 6 -1.233 9.031 4.352 1.00 0.00 C -HETATM 181 O4 RU A 6 -0.114 8.494 4.474 1.00 0.00 O -HETATM 182 N3 RU A 6 -2.105 9.083 5.441 1.00 0.00 N -HETATM 183 H3 RU A 6 -1.710 8.635 6.214 1.00 0.00 H -HETATM 184 C2 RU A 6 -3.203 9.852 5.540 1.00 0.00 C -HETATM 185 O2 RU A 6 -3.751 9.995 6.630 1.00 0.00 O -HETATM 186 C3' RU A 6 -5.474 13.294 3.375 1.00 0.00 C -HETATM 187 H3' RU A 6 -4.831 13.219 2.546 1.00 0.00 H -HETATM 188 C2' RU A 6 -4.759 12.802 4.594 1.00 0.00 C -HETATM 189 H2'1 RU A 6 -3.751 13.068 4.617 1.00 0.00 H -HETATM 190 O2' RU A 6 -5.352 13.218 5.796 1.00 0.00 O -HETATM 191 HO'2 RU A 6 -6.184 12.773 5.868 1.00 0.00 H -HETATM 192 O3' RU A 6 -5.889 14.710 3.406 1.00 0.00 O -HETATM 193 P RA A 7 -4.959 15.934 2.942 1.00 0.00 P -HETATM 194 O1P RA A 7 -4.034 16.269 4.030 1.00 0.00 O -HETATM 195 O2P RA A 7 -5.766 16.957 2.332 1.00 0.00 O -HETATM 196 O5' RA A 7 -3.933 15.305 1.774 1.00 0.00 O -HETATM 197 C5' RA A 7 -2.684 14.765 2.129 1.00 0.00 C -HETATM 198 H5'1 RA A 7 -2.730 14.074 2.937 1.00 0.00 H -HETATM 199 H5'2 RA A 7 -2.081 15.642 2.398 1.00 0.00 H -HETATM 200 C4' RA A 7 -1.860 14.033 1.070 1.00 0.00 C -HETATM 201 H4' RA A 7 -0.909 13.994 1.549 1.00 0.00 H -HETATM 202 O4' RA A 7 -2.162 12.687 1.028 1.00 0.00 O -HETATM 203 C1' RA A 7 -1.619 12.206 -0.136 1.00 0.00 C -HETATM 204 H1' RA A 7 -0.505 12.183 -0.085 1.00 0.00 H -HETATM 205 N9 RA A 7 -2.139 10.846 -0.455 1.00 0.00 N -HETATM 206 C8 RA A 7 -1.370 9.870 -0.945 1.00 0.00 C -HETATM 207 H8 RA A 7 -0.382 10.014 -1.293 1.00 0.00 H -HETATM 208 N7 RA A 7 -1.954 8.672 -0.984 1.00 0.00 N -HETATM 209 C5 RA A 7 -3.269 8.934 -0.449 1.00 0.00 C -HETATM 210 C6 RA A 7 -4.416 8.132 -0.280 1.00 0.00 C -HETATM 211 N6 RA A 7 -4.505 6.809 -0.229 1.00 0.00 N -HETATM 212 H61 RA A 7 -5.363 6.475 0.100 1.00 0.00 H -HETATM 213 H62 RA A 7 -3.712 6.260 -0.526 1.00 0.00 H -HETATM 214 N1 RA A 7 -5.568 8.711 0.132 1.00 0.00 N -HETATM 215 C2 RA A 7 -5.567 10.058 0.248 1.00 0.00 C -HETATM 216 H2 RA A 7 -6.466 10.537 0.566 1.00 0.00 H -HETATM 217 N3 RA A 7 -4.494 10.873 0.095 1.00 0.00 N -HETATM 218 C4 RA A 7 -3.360 10.243 -0.254 1.00 0.00 C -HETATM 219 C3' RA A 7 -1.747 14.627 -0.308 1.00 0.00 C -HETATM 220 H3' RA A 7 -2.552 15.312 -0.552 1.00 0.00 H -HETATM 221 C2' RA A 7 -1.906 13.292 -1.153 1.00 0.00 C -HETATM 222 H2'1 RA A 7 -2.996 13.193 -1.391 1.00 0.00 H -HETATM 223 O2' RA A 7 -1.007 13.095 -2.234 1.00 0.00 O -HETATM 224 HO'2 RA A 7 -1.058 12.224 -2.561 1.00 0.00 H -HETATM 225 O3' RA A 7 -0.508 15.405 -0.287 1.00 0.00 O -HETATM 226 P RA3 A 8 -0.143 16.620 -1.222 1.00 0.00 P -HETATM 227 O1P RA3 A 8 0.915 17.420 -0.519 1.00 0.00 O -HETATM 228 O2P RA3 A 8 -1.334 17.367 -1.671 1.00 0.00 O -HETATM 229 O5' RA3 A 8 0.578 15.971 -2.530 1.00 0.00 O -HETATM 230 C5' RA3 A 8 1.574 14.903 -2.436 1.00 0.00 C -HETATM 231 H5'1 RA3 A 8 1.155 13.907 -2.364 1.00 0.00 H -HETATM 232 H5'2 RA3 A 8 2.143 14.976 -1.489 1.00 0.00 H -HETATM 233 C4' RA3 A 8 2.588 14.868 -3.614 1.00 0.00 C -HETATM 234 H4' RA3 A 8 3.078 15.801 -3.609 1.00 0.00 H -HETATM 235 O4' RA3 A 8 3.731 13.940 -3.594 1.00 0.00 O -HETATM 236 C1' RA3 A 8 3.402 12.794 -4.325 1.00 0.00 C -HETATM 237 H1' RA3 A 8 4.310 12.318 -4.672 1.00 0.00 H -HETATM 238 N9 RA3 A 8 2.850 11.724 -3.496 1.00 0.00 N -HETATM 239 C8 RA3 A 8 1.563 11.199 -3.492 1.00 0.00 C -HETATM 240 H8 RA3 A 8 0.708 11.727 -3.917 1.00 0.00 H -HETATM 241 N7 RA3 A 8 1.376 10.100 -2.711 1.00 0.00 N -HETATM 242 C5 RA3 A 8 2.718 9.822 -2.304 1.00 0.00 C -HETATM 243 C6 RA3 A 8 3.360 8.779 -1.578 1.00 0.00 C -HETATM 244 N6 RA3 A 8 2.705 7.755 -1.095 1.00 0.00 N -HETATM 245 H61 RA3 A 8 3.167 6.986 -0.650 1.00 0.00 H -HETATM 246 H62 RA3 A 8 1.679 7.834 -1.268 1.00 0.00 H -HETATM 247 N1 RA3 A 8 4.691 8.807 -1.360 1.00 0.00 N -HETATM 248 C2 RA3 A 8 5.405 9.817 -1.860 1.00 0.00 C -HETATM 249 H2 RA3 A 8 6.438 9.790 -1.589 1.00 0.00 H -HETATM 250 N3 RA3 A 8 4.989 10.869 -2.551 1.00 0.00 N -HETATM 251 C4 RA3 A 8 3.630 10.767 -2.820 1.00 0.00 C -HETATM 252 C3' RA3 A 8 1.998 14.652 -5.028 1.00 0.00 C -HETATM 253 H3' RA3 A 8 0.896 14.643 -4.953 1.00 0.00 H -HETATM 254 C2' RA3 A 8 2.558 13.331 -5.526 1.00 0.00 C -HETATM 255 H2'1 RA3 A 8 1.670 12.588 -5.552 1.00 0.00 H -HETATM 256 O2' RA3 A 8 3.321 13.355 -6.730 1.00 0.00 O -HETATM 257 HO'2 RA3 A 8 4.180 13.620 -6.482 1.00 0.00 H -HETATM 258 O3' RA3 A 8 2.464 15.798 -5.790 1.00 0.00 O -HETATM 259 H3T RA3 A 8 3.144 15.504 -6.399 1.00 0.00 H +HETATM 1 H5T RA5 A 1 -13.101 -12.695 -3.524 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -13.095 -12.157 -2.724 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -13.311 -10.704 -2.961 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -14.296 -10.618 -3.376 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -12.508 -10.263 -3.677 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -13.268 -9.960 -1.617 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -13.720 -10.563 -0.884 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -11.921 -9.629 -1.166 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -11.996 -8.689 -0.147 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -11.983 -9.199 0.797 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -10.850 -7.804 -0.063 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -10.713 -6.425 -0.250 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -11.407 -5.800 -0.825 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -9.605 -5.985 0.175 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.901 -7.089 0.701 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.674 -7.256 1.357 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.722 -6.348 1.564 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.787 -6.568 1.981 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.769 -5.378 1.269 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -7.269 -8.465 1.737 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -8.072 -9.463 1.514 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -7.764 -10.335 2.083 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -9.258 -9.489 0.937 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -9.628 -8.219 0.472 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -14.003 -8.582 -1.473 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -13.693 -7.826 -2.220 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -13.435 -8.085 -0.159 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -13.495 -6.973 -0.081 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -13.990 -8.716 1.040 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -13.406 -8.375 1.731 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -15.418 -8.590 -1.363 1.00 0.00 O +HETATM 32 P RA A 2 -16.461 -8.421 -2.634 1.00 0.00 P +HETATM 33 O1P RA A 2 -17.750 -9.063 -2.311 1.00 0.00 O +HETATM 34 O2P RA A 2 -15.836 -8.905 -3.807 1.00 0.00 O +HETATM 35 O5' RA A 2 -16.812 -6.848 -2.890 1.00 0.00 O +HETATM 36 C5' RA A 2 -15.991 -5.755 -3.256 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -15.293 -6.002 -4.088 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -15.360 -5.452 -2.359 1.00 0.00 H +HETATM 39 C4' RA A 2 -16.911 -4.508 -3.666 1.00 0.00 C +HETATM 40 H4' RA A 2 -17.786 -4.886 -4.109 1.00 0.00 H +HETATM 41 O4' RA A 2 -17.250 -3.782 -2.487 1.00 0.00 O +HETATM 42 C1' RA A 2 -17.640 -2.479 -2.831 1.00 0.00 C +HETATM 43 H1' RA A 2 -18.715 -2.371 -2.714 1.00 0.00 H +HETATM 44 N9 RA A 2 -16.986 -1.639 -1.796 1.00 0.00 N +HETATM 45 C8 RA A 2 -16.556 -2.030 -0.580 1.00 0.00 C +HETATM 46 H8 RA A 2 -16.425 -3.035 -0.359 1.00 0.00 H +HETATM 47 N7 RA A 2 -16.268 -1.132 0.333 1.00 0.00 N +HETATM 48 C5 RA A 2 -16.439 0.016 -0.433 1.00 0.00 C +HETATM 49 C6 RA A 2 -16.395 1.446 -0.171 1.00 0.00 C +HETATM 50 N6 RA A 2 -15.967 2.008 0.956 1.00 0.00 N +HETATM 51 H61 RA A 2 -15.698 2.987 0.802 1.00 0.00 H +HETATM 52 H62 RA A 2 -15.225 1.492 1.488 1.00 0.00 H +HETATM 53 N1 RA A 2 -16.943 2.295 -1.083 1.00 0.00 N +HETATM 54 C2 RA A 2 -17.335 1.770 -2.287 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.646 2.436 -3.001 1.00 0.00 H +HETATM 56 N3 RA A 2 -17.364 0.538 -2.725 1.00 0.00 N +HETATM 57 C4 RA A 2 -16.950 -0.286 -1.678 1.00 0.00 C +HETATM 58 C3' RA A 2 -16.353 -3.467 -4.658 1.00 0.00 C +HETATM 59 H3' RA A 2 -15.433 -3.151 -4.351 1.00 0.00 H +HETATM 60 C2' RA A 2 -17.312 -2.285 -4.330 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.757 -1.344 -4.459 1.00 0.00 H +HETATM 62 O2' RA A 2 -18.617 -2.307 -4.964 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -18.567 -3.175 -5.427 1.00 0.00 H +HETATM 64 O3' RA A 2 -16.396 -4.011 -6.033 1.00 0.00 O +HETATM 65 P RA A 3 -15.882 -3.238 -7.363 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.205 -1.725 -7.245 1.00 0.00 O +HETATM 67 O2P RA A 3 -16.353 -3.986 -8.544 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.276 -3.310 -7.304 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.563 -2.374 -6.494 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.124 -2.078 -5.554 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.513 -1.499 -7.060 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.192 -2.875 -5.889 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.101 -3.963 -5.876 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.073 -2.393 -6.684 1.00 0.00 O +HETATM 75 C1' RA A 3 -9.827 -2.549 -5.949 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.219 -3.359 -6.355 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.034 -1.275 -5.971 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.156 -0.110 -5.285 1.00 0.00 C +HETATM 79 H8 RA A 3 -9.870 -0.058 -4.509 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.277 0.790 -5.573 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.458 0.213 -6.502 1.00 0.00 C +HETATM 82 C6 RA A 3 -6.228 0.542 -7.144 1.00 0.00 C +HETATM 83 N6 RA A 3 -5.488 1.597 -6.824 1.00 0.00 N +HETATM 84 H61 RA A 3 -4.595 1.524 -7.230 1.00 0.00 H +HETATM 85 H62 RA A 3 -5.424 1.819 -5.821 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.772 -0.229 -8.064 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.296 -1.454 -8.225 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.852 -2.077 -8.929 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.410 -1.942 -7.643 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.984 -1.021 -6.827 1.00 0.00 C +HETATM 91 C3' RA A 3 -11.688 -2.404 -4.512 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.768 -1.320 -4.565 1.00 0.00 H +HETATM 93 C2' RA A 3 -10.207 -2.922 -4.528 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -9.578 -2.433 -3.831 1.00 0.00 H +HETATM 95 O2' RA A 3 -10.147 -4.334 -4.471 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.474 -4.678 -5.328 1.00 0.00 H +HETATM 97 O3' RA A 3 -12.447 -2.888 -3.402 1.00 0.00 O +HETATM 98 P RC A 4 -13.412 -2.076 -2.402 1.00 0.00 P +HETATM 99 O1P RC A 4 -13.977 -3.048 -1.465 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.360 -1.278 -3.237 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.487 -0.988 -1.631 1.00 0.00 O +HETATM 102 C5' RC A 4 -13.026 0.013 -0.744 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.712 -0.353 0.002 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.569 0.726 -1.380 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.882 0.864 -0.068 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.168 1.193 -0.850 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.016 0.077 0.773 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.412 0.175 2.133 1.00 0.00 C +HETATM 109 H1' RC A 4 -11.936 -0.818 2.381 1.00 0.00 H +HETATM 110 N1 RC A 4 -10.293 0.319 3.066 1.00 0.00 N +HETATM 111 C6 RC A 4 -9.061 0.676 2.653 1.00 0.00 C +HETATM 112 H6 RC A 4 -8.823 0.926 1.621 1.00 0.00 H +HETATM 113 C5 RC A 4 -8.037 0.461 3.439 1.00 0.00 C +HETATM 114 H5 RC A 4 -7.068 0.582 3.083 1.00 0.00 H +HETATM 115 C4 RC A 4 -8.192 -0.195 4.652 1.00 0.00 C +HETATM 116 N4 RC A 4 -7.143 -0.488 5.343 1.00 0.00 N +HETATM 117 H41 RC A 4 -7.358 -0.972 6.188 1.00 0.00 H +HETATM 118 H42 RC A 4 -6.373 -0.769 4.750 1.00 0.00 H +HETATM 119 N3 RC A 4 -9.372 -0.443 5.185 1.00 0.00 N +HETATM 120 C2 RC A 4 -10.466 -0.234 4.375 1.00 0.00 C +HETATM 121 O2 RC A 4 -11.567 -0.397 4.900 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.174 2.026 0.887 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.249 2.538 0.912 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.375 1.301 2.204 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -12.147 1.784 3.132 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.721 0.801 2.301 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.772 0.018 1.732 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.175 2.993 0.540 1.00 0.00 O +HETATM 129 P RG A 5 -13.487 4.384 1.320 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.513 4.187 2.750 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.750 4.834 0.761 1.00 0.00 O +HETATM 132 O5' RG A 5 -12.365 5.534 1.004 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.215 5.694 1.836 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.381 6.052 1.237 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -10.764 4.703 2.166 1.00 0.00 H +HETATM 136 C4' RG A 5 -11.483 6.593 3.073 1.00 0.00 C +HETATM 137 H4' RG A 5 -12.575 6.472 3.210 1.00 0.00 H +HETATM 138 O4' RG A 5 -10.911 6.008 4.233 1.00 0.00 O +HETATM 139 C1' RG A 5 -10.692 7.066 5.228 1.00 0.00 C +HETATM 140 H1' RG A 5 -11.267 6.843 6.132 1.00 0.00 H +HETATM 141 N9 RG A 5 -9.250 7.194 5.622 1.00 0.00 N +HETATM 142 C8 RG A 5 -8.552 6.291 6.358 1.00 0.00 C +HETATM 143 H8 RG A 5 -8.992 5.353 6.617 1.00 0.00 H +HETATM 144 N7 RG A 5 -7.398 6.757 6.806 1.00 0.00 N +HETATM 145 C5 RG A 5 -7.244 8.011 6.181 1.00 0.00 C +HETATM 146 C6 RG A 5 -6.229 9.032 6.238 1.00 0.00 C +HETATM 147 O6 RG A 5 -5.111 9.059 6.805 1.00 0.00 O +HETATM 148 N1 RG A 5 -6.588 10.199 5.623 1.00 0.00 N +HETATM 149 H1 RG A 5 -5.862 10.851 5.442 1.00 0.00 H +HETATM 150 C2 RG A 5 -7.709 10.379 4.926 1.00 0.00 C +HETATM 151 N2 RG A 5 -7.886 11.574 4.399 1.00 0.00 N +HETATM 152 H21 RG A 5 -7.135 12.110 4.127 1.00 0.00 H +HETATM 153 H22 RG A 5 -8.606 11.567 3.637 1.00 0.00 H +HETATM 154 N3 RG A 5 -8.640 9.456 4.822 1.00 0.00 N +HETATM 155 C4 RG A 5 -8.375 8.279 5.434 1.00 0.00 C +HETATM 156 C3' RG A 5 -11.074 8.058 3.084 1.00 0.00 C +HETATM 157 H3' RG A 5 -9.981 8.035 2.819 1.00 0.00 H +HETATM 158 C2' RG A 5 -11.344 8.276 4.589 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -10.868 9.196 4.982 1.00 0.00 H +HETATM 160 O2' RG A 5 -12.725 8.228 5.080 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -12.992 9.163 5.169 1.00 0.00 H +HETATM 162 O3' RG A 5 -11.700 9.003 2.200 1.00 0.00 O +HETATM 163 P RU A 6 -11.120 10.484 1.967 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.848 11.464 2.900 1.00 0.00 O +HETATM 165 O2P RU A 6 -11.393 10.817 0.549 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.487 10.481 2.132 1.00 0.00 O +HETATM 167 C5' RU A 6 -8.596 10.372 1.017 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -8.764 11.271 0.346 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -8.865 9.481 0.475 1.00 0.00 H +HETATM 170 C4' RU A 6 -7.094 10.227 1.305 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.714 9.692 0.399 1.00 0.00 H +HETATM 172 O4' RU A 6 -6.682 9.339 2.378 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.265 9.561 2.622 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.039 9.461 3.697 1.00 0.00 H +HETATM 175 N1 RU A 6 -4.402 8.608 1.826 1.00 0.00 N +HETATM 176 C6 RU A 6 -4.212 8.653 0.461 1.00 0.00 C +HETATM 177 H6 RU A 6 -4.608 9.469 -0.089 1.00 0.00 H +HETATM 178 C5 RU A 6 -3.377 7.771 -0.175 1.00 0.00 C +HETATM 179 H5 RU A 6 -3.177 7.906 -1.190 1.00 0.00 H +HETATM 180 C4 RU A 6 -2.792 6.651 0.504 1.00 0.00 C +HETATM 181 O4 RU A 6 -2.087 5.813 0.043 1.00 0.00 O +HETATM 182 N3 RU A 6 -3.066 6.602 1.841 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.711 5.854 2.358 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.803 7.562 2.527 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.944 7.335 3.734 1.00 0.00 O +HETATM 186 C3' RU A 6 -6.193 11.476 1.350 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.870 11.568 0.326 1.00 0.00 H +HETATM 188 C2' RU A 6 -5.026 11.071 2.342 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -4.121 11.247 1.879 1.00 0.00 H +HETATM 190 O2' RU A 6 -5.127 11.778 3.606 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -4.242 11.940 3.972 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.699 12.812 1.711 1.00 0.00 O +HETATM 193 P RA A 7 -6.057 14.175 1.095 1.00 0.00 P +HETATM 194 O1P RA A 7 -6.645 15.410 1.654 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.103 14.033 -0.387 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.488 14.098 1.476 1.00 0.00 O +HETATM 197 C5' RA A 7 -3.529 13.757 0.502 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -3.658 14.295 -0.436 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -3.674 12.707 0.211 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.151 13.882 1.235 1.00 0.00 C +HETATM 201 H4' RA A 7 -2.098 14.564 2.093 1.00 0.00 H +HETATM 202 O4' RA A 7 -1.751 12.585 1.724 1.00 0.00 O +HETATM 203 C1' RA A 7 -0.333 12.549 1.931 1.00 0.00 C +HETATM 204 H1' RA A 7 0.007 12.662 2.937 1.00 0.00 H +HETATM 205 N9 RA A 7 0.132 11.204 1.404 1.00 0.00 N +HETATM 206 C8 RA A 7 0.875 10.907 0.263 1.00 0.00 C +HETATM 207 H8 RA A 7 1.072 11.662 -0.470 1.00 0.00 H +HETATM 208 N7 RA A 7 1.236 9.654 0.164 1.00 0.00 N +HETATM 209 C5 RA A 7 0.636 9.087 1.320 1.00 0.00 C +HETATM 210 C6 RA A 7 0.521 7.730 1.797 1.00 0.00 C +HETATM 211 N6 RA A 7 1.177 6.663 1.268 1.00 0.00 N +HETATM 212 H61 RA A 7 1.251 5.726 1.683 1.00 0.00 H +HETATM 213 H62 RA A 7 1.622 6.796 0.371 1.00 0.00 H +HETATM 214 N1 RA A 7 -0.060 7.472 2.936 1.00 0.00 N +HETATM 215 C2 RA A 7 -0.688 8.461 3.582 1.00 0.00 C +HETATM 216 H2 RA A 7 -1.284 8.160 4.489 1.00 0.00 H +HETATM 217 N3 RA A 7 -0.724 9.741 3.203 1.00 0.00 N +HETATM 218 C4 RA A 7 -0.044 9.978 2.067 1.00 0.00 C +HETATM 219 C3' RA A 7 -0.950 14.229 0.310 1.00 0.00 C +HETATM 220 H3' RA A 7 -1.017 13.575 -0.538 1.00 0.00 H +HETATM 221 C2' RA A 7 0.201 13.787 1.172 1.00 0.00 C +HETATM 222 H2'1 RA A 7 1.058 13.525 0.462 1.00 0.00 H +HETATM 223 O2' RA A 7 0.595 14.779 2.107 1.00 0.00 O +HETATM 224 HO'2 RA A 7 0.392 14.517 3.001 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.917 15.575 -0.173 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.027 16.098 -1.479 1.00 0.00 P +HETATM 227 O1P RA3 A 8 1.308 16.740 -1.038 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -0.912 16.961 -2.329 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.313 14.764 -2.232 1.00 0.00 O +HETATM 230 C5' RA3 A 8 -0.555 14.011 -3.135 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 -1.142 14.669 -3.800 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 -1.300 13.463 -2.549 1.00 0.00 H +HETATM 233 C4' RA3 A 8 0.256 13.067 -4.090 1.00 0.00 C +HETATM 234 H4' RA3 A 8 1.080 13.692 -4.549 1.00 0.00 H +HETATM 235 O4' RA3 A 8 0.832 11.980 -3.283 1.00 0.00 O +HETATM 236 C1' RA3 A 8 1.063 10.848 -4.133 1.00 0.00 C +HETATM 237 H1' RA3 A 8 2.100 10.583 -4.211 1.00 0.00 H +HETATM 238 N9 RA3 A 8 0.473 9.618 -3.591 1.00 0.00 N +HETATM 239 C8 RA3 A 8 -0.799 9.038 -3.809 1.00 0.00 C +HETATM 240 H8 RA3 A 8 -1.562 9.441 -4.437 1.00 0.00 H +HETATM 241 N7 RA3 A 8 -0.954 7.920 -3.184 1.00 0.00 N +HETATM 242 C5 RA3 A 8 0.298 7.704 -2.633 1.00 0.00 C +HETATM 243 C6 RA3 A 8 1.009 6.684 -1.927 1.00 0.00 C +HETATM 244 N6 RA3 A 8 0.450 5.497 -1.724 1.00 0.00 N +HETATM 245 H61 RA3 A 8 0.992 4.715 -1.454 1.00 0.00 H +HETATM 246 H62 RA3 A 8 -0.561 5.364 -1.965 1.00 0.00 H +HETATM 247 N1 RA3 A 8 2.289 6.736 -1.540 1.00 0.00 N +HETATM 248 C2 RA3 A 8 2.997 7.798 -1.923 1.00 0.00 C +HETATM 249 H2 RA3 A 8 4.075 7.756 -1.693 1.00 0.00 H +HETATM 250 N3 RA3 A 8 2.557 8.820 -2.667 1.00 0.00 N +HETATM 251 C4 RA3 A 8 1.191 8.726 -2.939 1.00 0.00 C +HETATM 252 C3' RA3 A 8 -0.495 12.446 -5.284 1.00 0.00 C +HETATM 253 H3' RA3 A 8 -1.454 12.049 -4.966 1.00 0.00 H +HETATM 254 C2' RA3 A 8 0.471 11.256 -5.506 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 -0.123 10.456 -5.904 1.00 0.00 H +HETATM 256 O2' RA3 A 8 1.541 11.499 -6.393 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 1.680 10.767 -7.019 1.00 0.00 H +HETATM 258 O3' RA3 A 8 -0.681 13.464 -6.310 1.00 0.00 O +HETATM 259 H3T RA3 A 8 -0.919 13.074 -7.162 1.00 0.00 H TER 260 RA3 A 8 -HETATM 261 H5T RA5 B 1 -1.114 -10.022 -14.168 1.00 0.00 H -HETATM 262 O5' RA5 B 1 -1.413 -9.592 -14.958 1.00 0.00 O -HETATM 263 C5' RA5 B 1 -1.893 -8.304 -14.548 1.00 0.00 C -HETATM 264 H5'1 RA5 B 1 -2.249 -7.750 -15.423 1.00 0.00 H -HETATM 265 H5'2 RA5 B 1 -1.083 -7.615 -14.300 1.00 0.00 H -HETATM 266 C4' RA5 B 1 -2.929 -8.351 -13.465 1.00 0.00 C -HETATM 267 H4' RA5 B 1 -3.478 -9.238 -13.527 1.00 0.00 H -HETATM 268 O4' RA5 B 1 -2.418 -8.238 -12.082 1.00 0.00 O -HETATM 269 C1' RA5 B 1 -3.507 -7.689 -11.269 1.00 0.00 C -HETATM 270 H1' RA5 B 1 -3.885 -8.573 -10.613 1.00 0.00 H -HETATM 271 N9 RA5 B 1 -2.972 -6.574 -10.479 1.00 0.00 N -HETATM 272 C8 RA5 B 1 -3.216 -5.242 -10.642 1.00 0.00 C -HETATM 273 H8 RA5 B 1 -3.667 -4.713 -11.479 1.00 0.00 H -HETATM 274 N7 RA5 B 1 -2.690 -4.594 -9.652 1.00 0.00 N -HETATM 275 C5 RA5 B 1 -2.090 -5.488 -8.820 1.00 0.00 C -HETATM 276 C6 RA5 B 1 -1.267 -5.452 -7.654 1.00 0.00 C -HETATM 277 N6 RA5 B 1 -0.977 -4.377 -6.937 1.00 0.00 N -HETATM 278 H61 RA5 B 1 -0.467 -4.615 -6.098 1.00 0.00 H -HETATM 279 H62 RA5 B 1 -1.274 -3.476 -7.212 1.00 0.00 H -HETATM 280 N1 RA5 B 1 -0.783 -6.574 -7.121 1.00 0.00 N -HETATM 281 C2 RA5 B 1 -1.042 -7.713 -7.706 1.00 0.00 C -HETATM 282 H2 RA5 B 1 -0.652 -8.571 -7.304 1.00 0.00 H -HETATM 283 N3 RA5 B 1 -1.755 -7.955 -8.782 1.00 0.00 N -HETATM 284 C4 RA5 B 1 -2.249 -6.746 -9.341 1.00 0.00 C -HETATM 285 C3' RA5 B 1 -3.968 -7.128 -13.654 1.00 0.00 C -HETATM 286 H3' RA5 B 1 -3.434 -6.181 -13.705 1.00 0.00 H -HETATM 287 C2' RA5 B 1 -4.661 -7.263 -12.263 1.00 0.00 C -HETATM 288 H2'1 RA5 B 1 -5.205 -6.379 -11.926 1.00 0.00 H -HETATM 289 O2' RA5 B 1 -5.619 -8.365 -12.168 1.00 0.00 O -HETATM 290 HO'2 RA5 B 1 -5.959 -8.390 -11.292 1.00 0.00 H -HETATM 291 O3' RA5 B 1 -4.913 -7.271 -14.721 1.00 0.00 O -HETATM 292 P RA B 2 -5.092 -6.139 -15.840 1.00 0.00 P -HETATM 293 O1P RA B 2 -6.202 -6.544 -16.804 1.00 0.00 O -HETATM 294 O2P RA B 2 -3.747 -5.857 -16.352 1.00 0.00 O -HETATM 295 O5' RA B 2 -5.692 -4.888 -15.108 1.00 0.00 O -HETATM 296 C5' RA B 2 -4.896 -3.764 -14.891 1.00 0.00 C -HETATM 297 H5'1 RA B 2 -4.550 -3.367 -15.871 1.00 0.00 H -HETATM 298 H5'2 RA B 2 -3.880 -3.925 -14.479 1.00 0.00 H -HETATM 299 C4' RA B 2 -5.645 -2.714 -14.075 1.00 0.00 C -HETATM 300 H4' RA B 2 -6.734 -2.829 -14.275 1.00 0.00 H -HETATM 301 O4' RA B 2 -5.454 -2.962 -12.677 1.00 0.00 O -HETATM 302 C1' RA B 2 -5.579 -1.715 -12.036 1.00 0.00 C -HETATM 303 H1' RA B 2 -6.434 -1.776 -11.352 1.00 0.00 H -HETATM 304 N9 RA B 2 -4.393 -1.543 -11.177 1.00 0.00 N -HETATM 305 C8 RA B 2 -3.191 -1.100 -11.577 1.00 0.00 C -HETATM 306 H8 RA B 2 -2.980 -0.872 -12.563 1.00 0.00 H -HETATM 307 N7 RA B 2 -2.367 -0.779 -10.608 1.00 0.00 N -HETATM 308 C5 RA B 2 -3.066 -1.225 -9.494 1.00 0.00 C -HETATM 309 C6 RA B 2 -2.736 -1.390 -8.126 1.00 0.00 C -HETATM 310 N6 RA B 2 -1.602 -1.239 -7.575 1.00 0.00 N -HETATM 311 H61 RA B 2 -1.737 -1.155 -6.589 1.00 0.00 H -HETATM 312 H62 RA B 2 -0.957 -0.595 -8.007 1.00 0.00 H -HETATM 313 N1 RA B 2 -3.598 -1.926 -7.253 1.00 0.00 N -HETATM 314 C2 RA B 2 -4.712 -2.343 -7.747 1.00 0.00 C -HETATM 315 H2 RA B 2 -5.331 -2.757 -6.975 1.00 0.00 H -HETATM 316 N3 RA B 2 -5.152 -2.384 -9.029 1.00 0.00 N -HETATM 317 C4 RA B 2 -4.282 -1.750 -9.828 1.00 0.00 C -HETATM 318 C3' RA B 2 -5.231 -1.301 -14.341 1.00 0.00 C -HETATM 319 H3' RA B 2 -4.122 -1.185 -14.270 1.00 0.00 H -HETATM 320 C2' RA B 2 -5.831 -0.650 -13.100 1.00 0.00 C -HETATM 321 H2'1 RA B 2 -5.417 0.296 -12.869 1.00 0.00 H -HETATM 322 O2' RA B 2 -7.258 -0.484 -13.252 1.00 0.00 O -HETATM 323 HO'2 RA B 2 -7.622 -0.257 -12.381 1.00 0.00 H -HETATM 324 O3' RA B 2 -5.633 -0.656 -15.555 1.00 0.00 O -HETATM 325 P RA3 B 3 -4.987 0.665 -16.208 1.00 0.00 P -HETATM 326 O1P RA3 B 3 -5.892 1.189 -17.307 1.00 0.00 O -HETATM 327 O2P RA3 B 3 -3.618 0.278 -16.636 1.00 0.00 O -HETATM 328 O5' RA3 B 3 -4.937 1.836 -15.050 1.00 0.00 O -HETATM 329 C5' RA3 B 3 -3.760 2.098 -14.316 1.00 0.00 C -HETATM 330 H5'1 RA3 B 3 -2.878 2.319 -15.008 1.00 0.00 H -HETATM 331 H5'2 RA3 B 3 -3.408 1.219 -13.760 1.00 0.00 H -HETATM 332 C4' RA3 B 3 -4.033 3.228 -13.305 1.00 0.00 C -HETATM 333 H4' RA3 B 3 -4.790 3.891 -13.757 1.00 0.00 H -HETATM 334 O4' RA3 B 3 -4.504 2.796 -12.024 1.00 0.00 O -HETATM 335 C1' RA3 B 3 -4.012 3.589 -11.005 1.00 0.00 C -HETATM 336 H1' RA3 B 3 -4.861 4.074 -10.491 1.00 0.00 H -HETATM 337 N9 RA3 B 3 -3.277 2.811 -9.991 1.00 0.00 N -HETATM 338 C8 RA3 B 3 -2.036 2.218 -10.130 1.00 0.00 C -HETATM 339 H8 RA3 B 3 -1.495 2.177 -11.085 1.00 0.00 H -HETATM 340 N7 RA3 B 3 -1.482 1.763 -9.029 1.00 0.00 N -HETATM 341 C5 RA3 B 3 -2.480 2.087 -8.084 1.00 0.00 C -HETATM 342 C6 RA3 B 3 -2.622 1.952 -6.669 1.00 0.00 C -HETATM 343 N6 RA3 B 3 -1.696 1.425 -5.856 1.00 0.00 N -HETATM 344 H61 RA3 B 3 -1.789 1.534 -4.827 1.00 0.00 H -HETATM 345 H62 RA3 B 3 -0.775 1.165 -6.247 1.00 0.00 H -HETATM 346 N1 RA3 B 3 -3.662 2.437 -5.968 1.00 0.00 N -HETATM 347 C2 RA3 B 3 -4.563 3.079 -6.639 1.00 0.00 C -HETATM 348 H2 RA3 B 3 -5.352 3.466 -5.957 1.00 0.00 H -HETATM 349 N3 RA3 B 3 -4.636 3.269 -7.979 1.00 0.00 N -HETATM 350 C4 RA3 B 3 -3.561 2.765 -8.652 1.00 0.00 C -HETATM 351 C3' RA3 B 3 -2.732 4.014 -12.969 1.00 0.00 C -HETATM 352 H3' RA3 B 3 -1.913 3.318 -12.696 1.00 0.00 H -HETATM 353 C2' RA3 B 3 -3.202 4.675 -11.659 1.00 0.00 C -HETATM 354 H2'1 RA3 B 3 -2.340 5.067 -11.085 1.00 0.00 H -HETATM 355 O2' RA3 B 3 -4.192 5.676 -11.947 1.00 0.00 O -HETATM 356 HO'2 RA3 B 3 -4.322 6.117 -11.105 1.00 0.00 H -HETATM 357 O3' RA3 B 3 -2.312 4.955 -13.967 1.00 0.00 O -HETATM 358 H3T RA3 B 3 -1.689 4.569 -14.544 1.00 0.00 H +HETATM 261 H5T RA5 B 1 0.119 -5.140 3.663 1.00 0.00 H +HETATM 262 O5' RA5 B 1 0.600 -4.972 2.870 1.00 0.00 O +HETATM 263 C5' RA5 B 1 0.068 -3.738 2.436 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 0.696 -3.286 1.667 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 0.075 -3.087 3.282 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -1.344 -3.676 1.896 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -1.674 -2.625 1.894 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -1.469 -4.181 0.566 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -2.799 -4.844 0.545 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.585 -4.135 0.533 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.987 -5.571 -0.683 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.969 -5.280 -1.623 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -4.797 -4.633 -1.365 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -3.818 -5.769 -2.828 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.624 -6.588 -2.664 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.785 -7.342 -3.506 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.835 -7.485 -4.785 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -0.993 -7.884 -5.159 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -2.467 -6.855 -5.274 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.739 -8.047 -3.039 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -0.456 -7.881 -1.767 1.00 0.00 C +HETATM 282 H2 RA5 B 1 0.427 -8.404 -1.463 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -1.067 -7.100 -0.852 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.136 -6.448 -1.382 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -2.395 -4.356 2.704 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -1.822 -4.738 3.526 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -2.802 -5.580 1.864 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -1.989 -6.365 1.886 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -3.939 -6.294 2.187 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -4.721 -5.716 2.142 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -3.439 -3.536 3.236 1.00 0.00 O +HETATM 292 P RA B 2 -4.554 -2.598 2.449 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.215 -1.830 3.580 1.00 0.00 O +HETATM 294 O2P RA B 2 -5.442 -3.481 1.621 1.00 0.00 O +HETATM 295 O5' RA B 2 -3.742 -1.445 1.549 1.00 0.00 O +HETATM 296 C5' RA B 2 -3.562 -1.439 0.102 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.498 -1.724 -0.377 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -2.910 -2.244 -0.178 1.00 0.00 H +HETATM 299 C4' RA B 2 -3.206 -0.070 -0.433 1.00 0.00 C +HETATM 300 H4' RA B 2 -4.132 0.410 -0.673 1.00 0.00 H +HETATM 301 O4' RA B 2 -2.514 0.802 0.508 1.00 0.00 O +HETATM 302 C1' RA B 2 -1.318 1.298 -0.173 1.00 0.00 C +HETATM 303 H1' RA B 2 -1.596 2.147 -0.828 1.00 0.00 H +HETATM 304 N9 RA B 2 -0.343 1.847 0.776 1.00 0.00 N +HETATM 305 C8 RA B 2 -0.122 3.155 0.958 1.00 0.00 C +HETATM 306 H8 RA B 2 -0.765 3.792 0.407 1.00 0.00 H +HETATM 307 N7 RA B 2 0.872 3.414 1.736 1.00 0.00 N +HETATM 308 C5 RA B 2 1.356 2.158 2.132 1.00 0.00 C +HETATM 309 C6 RA B 2 2.323 1.713 3.055 1.00 0.00 C +HETATM 310 N6 RA B 2 2.957 2.623 3.749 1.00 0.00 N +HETATM 311 H61 RA B 2 3.707 2.414 4.407 1.00 0.00 H +HETATM 312 H62 RA B 2 2.791 3.532 3.422 1.00 0.00 H +HETATM 313 N1 RA B 2 2.639 0.411 3.233 1.00 0.00 N +HETATM 314 C2 RA B 2 1.994 -0.467 2.428 1.00 0.00 C +HETATM 315 H2 RA B 2 2.397 -1.433 2.556 1.00 0.00 H +HETATM 316 N3 RA B 2 0.921 -0.172 1.621 1.00 0.00 N +HETATM 317 C4 RA B 2 0.631 1.167 1.560 1.00 0.00 C +HETATM 318 C3' RA B 2 -2.320 -0.096 -1.709 1.00 0.00 C +HETATM 319 H3' RA B 2 -2.437 -1.069 -2.185 1.00 0.00 H +HETATM 320 C2' RA B 2 -0.870 0.217 -1.128 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -0.478 -0.652 -0.568 1.00 0.00 H +HETATM 322 O2' RA B 2 0.015 0.685 -2.181 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -0.367 1.503 -2.492 1.00 0.00 H +HETATM 324 O3' RA B 2 -2.839 0.867 -2.592 1.00 0.00 O +HETATM 325 P RA3 B 3 -3.953 0.534 -3.742 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -4.436 1.817 -4.369 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -4.994 -0.312 -3.114 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -3.252 -0.329 -4.926 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.472 -1.713 -5.112 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -4.571 -1.849 -5.105 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -2.988 -2.211 -4.247 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -2.837 -2.164 -6.451 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -3.129 -1.453 -7.161 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -1.474 -2.452 -6.281 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -1.370 -3.845 -6.621 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -1.202 -3.999 -7.671 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -0.372 -4.667 -5.908 1.00 0.00 N +HETATM 338 C8 RA3 B 3 0.446 -5.567 -6.491 1.00 0.00 C +HETATM 339 H8 RA3 B 3 0.304 -5.897 -7.474 1.00 0.00 H +HETATM 340 N7 RA3 B 3 1.323 -6.102 -5.694 1.00 0.00 N +HETATM 341 C5 RA3 B 3 1.085 -5.453 -4.480 1.00 0.00 C +HETATM 342 C6 RA3 B 3 1.708 -5.546 -3.264 1.00 0.00 C +HETATM 343 N6 RA3 B 3 2.892 -6.208 -3.022 1.00 0.00 N +HETATM 344 H61 RA3 B 3 3.069 -6.409 -2.053 1.00 0.00 H +HETATM 345 H62 RA3 B 3 3.306 -6.726 -3.797 1.00 0.00 H +HETATM 346 N1 RA3 B 3 1.252 -4.825 -2.259 1.00 0.00 N +HETATM 347 C2 RA3 B 3 0.186 -4.071 -2.449 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -0.185 -3.532 -1.587 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -0.564 -3.940 -3.561 1.00 0.00 N +HETATM 350 C4 RA3 B 3 0.009 -4.661 -4.612 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.703 -3.354 -6.853 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -4.650 -3.397 -6.328 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -2.731 -4.472 -6.458 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -2.949 -4.549 -5.435 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -2.832 -5.832 -6.942 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -2.317 -5.893 -7.735 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -4.008 -3.293 -8.271 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -4.212 -2.385 -8.482 1.00 0.00 H TER 359 RA3 B 3 -HETATM 360 H5T RC5 C 1 -4.538 -8.904 13.583 1.00 0.00 H -HETATM 361 O5' RC5 C 1 -4.973 -8.699 12.784 1.00 0.00 O -HETATM 362 C5' RC5 C 1 -4.209 -7.717 12.044 1.00 0.00 C -HETATM 363 H5'1 RC5 C 1 -4.700 -6.807 12.260 1.00 0.00 H -HETATM 364 H5'2 RC5 C 1 -4.310 -7.905 10.971 1.00 0.00 H -HETATM 365 C4' RC5 C 1 -2.758 -7.620 12.499 1.00 0.00 C -HETATM 366 H4' RC5 C 1 -2.668 -7.883 13.514 1.00 0.00 H -HETATM 367 O4' RC5 C 1 -2.000 -8.536 11.723 1.00 0.00 O -HETATM 368 C1' RC5 C 1 -0.637 -7.972 11.486 1.00 0.00 C -HETATM 369 H1' RC5 C 1 0.208 -8.609 11.778 1.00 0.00 H -HETATM 370 N1 RC5 C 1 -0.415 -7.717 9.987 1.00 0.00 N -HETATM 371 C6 RC5 C 1 -0.083 -6.440 9.558 1.00 0.00 C -HETATM 372 H6 RC5 C 1 -0.080 -5.556 10.225 1.00 0.00 H -HETATM 373 C5 RC5 C 1 0.066 -6.193 8.214 1.00 0.00 C -HETATM 374 H5 RC5 C 1 0.287 -5.233 7.767 1.00 0.00 H -HETATM 375 C4 RC5 C 1 0.064 -7.318 7.371 1.00 0.00 C -HETATM 376 N4 RC5 C 1 0.225 -7.196 6.039 1.00 0.00 N -HETATM 377 H41 RC5 C 1 -0.064 -7.962 5.448 1.00 0.00 H -HETATM 378 H42 RC5 C 1 0.085 -6.242 5.635 1.00 0.00 H -HETATM 379 N3 RC5 C 1 -0.001 -8.512 7.818 1.00 0.00 N -HETATM 380 C2 RC5 C 1 -0.262 -8.769 9.127 1.00 0.00 C -HETATM 381 O2 RC5 C 1 -0.259 -9.925 9.509 1.00 0.00 O -HETATM 382 C3' RC5 C 1 -1.961 -6.322 12.349 1.00 0.00 C -HETATM 383 H3' RC5 C 1 -2.158 -6.088 11.320 1.00 0.00 H -HETATM 384 C2' RC5 C 1 -0.463 -6.853 12.498 1.00 0.00 C -HETATM 385 H2'1 RC5 C 1 0.277 -6.077 12.249 1.00 0.00 H -HETATM 386 O2' RC5 C 1 -0.144 -7.481 13.836 1.00 0.00 O -HETATM 387 HO'2 RC5 C 1 0.184 -6.733 14.353 1.00 0.00 H -HETATM 388 O3' RC5 C 1 -2.360 -5.304 13.249 1.00 0.00 O -HETATM 389 P RC C 2 -1.942 -3.726 12.975 1.00 0.00 P -HETATM 390 O1P RC C 2 -0.459 -3.721 12.794 1.00 0.00 O -HETATM 391 O2P RC C 2 -2.547 -2.935 14.126 1.00 0.00 O -HETATM 392 O5' RC C 2 -2.711 -3.371 11.576 1.00 0.00 O -HETATM 393 C5' RC C 2 -2.184 -3.237 10.274 1.00 0.00 C -HETATM 394 H5'1 RC C 2 -1.939 -4.216 9.960 1.00 0.00 H -HETATM 395 H5'2 RC C 2 -1.292 -2.574 10.224 1.00 0.00 H -HETATM 396 C4' RC C 2 -3.261 -2.699 9.310 1.00 0.00 C -HETATM 397 H4' RC C 2 -4.042 -3.409 9.300 1.00 0.00 H -HETATM 398 O4' RC C 2 -3.882 -1.419 9.657 1.00 0.00 O -HETATM 399 C1' RC C 2 -4.356 -0.867 8.387 1.00 0.00 C -HETATM 400 H1' RC C 2 -5.467 -0.765 8.364 1.00 0.00 H -HETATM 401 N1 RC C 2 -3.844 0.556 8.156 1.00 0.00 N -HETATM 402 C6 RC C 2 -2.973 0.825 7.145 1.00 0.00 C -HETATM 403 H6 RC C 2 -2.413 0.120 6.616 1.00 0.00 H -HETATM 404 C5 RC C 2 -2.697 2.130 6.824 1.00 0.00 C -HETATM 405 H5 RC C 2 -1.973 2.346 6.056 1.00 0.00 H -HETATM 406 C4 RC C 2 -3.507 3.156 7.396 1.00 0.00 C -HETATM 407 N4 RC C 2 -3.429 4.360 6.995 1.00 0.00 N -HETATM 408 H41 RC C 2 -4.121 4.990 7.278 1.00 0.00 H -HETATM 409 H42 RC C 2 -3.032 4.534 6.093 1.00 0.00 H -HETATM 410 N3 RC C 2 -4.376 2.911 8.371 1.00 0.00 N -HETATM 411 C2 RC C 2 -4.483 1.637 8.810 1.00 0.00 C -HETATM 412 O2 RC C 2 -5.300 1.503 9.707 1.00 0.00 O -HETATM 413 C3' RC C 2 -2.705 -2.425 7.840 1.00 0.00 C -HETATM 414 H3' RC C 2 -1.970 -1.634 7.967 1.00 0.00 H -HETATM 415 C2' RC C 2 -3.998 -1.829 7.273 1.00 0.00 C -HETATM 416 H2'1 RC C 2 -3.886 -1.333 6.278 1.00 0.00 H -HETATM 417 O2' RC C 2 -5.002 -2.849 7.072 1.00 0.00 O -HETATM 418 HO'2 RC C 2 -5.154 -3.396 7.901 1.00 0.00 H -HETATM 419 O3' RC C 2 -2.052 -3.477 7.166 1.00 0.00 O -HETATM 420 P RC3 C 3 -1.003 -3.258 5.926 1.00 0.00 P -HETATM 421 O1P RC3 C 3 -0.731 -4.590 5.337 1.00 0.00 O -HETATM 422 O2P RC3 C 3 0.134 -2.537 6.498 1.00 0.00 O -HETATM 423 O5' RC3 C 3 -1.563 -2.287 4.721 1.00 0.00 O -HETATM 424 C5' RC3 C 3 -0.981 -0.994 4.475 1.00 0.00 C -HETATM 425 H5'1 RC3 C 3 0.061 -1.075 4.340 1.00 0.00 H -HETATM 426 H5'2 RC3 C 3 -1.123 -0.430 5.404 1.00 0.00 H -HETATM 427 C4' RC3 C 3 -1.558 -0.095 3.336 1.00 0.00 C -HETATM 428 H4' RC3 C 3 -1.295 0.920 3.620 1.00 0.00 H -HETATM 429 O4' RC3 C 3 -0.914 -0.432 2.149 1.00 0.00 O -HETATM 430 C1' RC3 C 3 -1.730 0.112 1.109 1.00 0.00 C -HETATM 431 H1' RC3 C 3 -1.649 1.242 1.187 1.00 0.00 H -HETATM 432 N1 RC3 C 3 -1.557 -0.335 -0.366 1.00 0.00 N -HETATM 433 C6 RC3 C 3 -1.470 -1.715 -0.669 1.00 0.00 C -HETATM 434 H6 RC3 C 3 -1.571 -2.412 0.165 1.00 0.00 H -HETATM 435 C5 RC3 C 3 -1.022 -2.079 -1.963 1.00 0.00 C -HETATM 436 H5 RC3 C 3 -0.917 -3.119 -2.212 1.00 0.00 H -HETATM 437 C4 RC3 C 3 -0.793 -1.051 -2.871 1.00 0.00 C -HETATM 438 N4 RC3 C 3 -0.334 -1.332 -4.088 1.00 0.00 N -HETATM 439 H41 RC3 C 3 0.170 -0.667 -4.685 1.00 0.00 H -HETATM 440 H42 RC3 C 3 -0.045 -2.318 -4.197 1.00 0.00 H -HETATM 441 N3 RC3 C 3 -0.961 0.208 -2.629 1.00 0.00 N -HETATM 442 C2 RC3 C 3 -1.266 0.583 -1.346 1.00 0.00 C -HETATM 443 O2 RC3 C 3 -1.269 1.792 -1.046 1.00 0.00 O -HETATM 444 C3' RC3 C 3 -3.097 -0.135 3.097 1.00 0.00 C -HETATM 445 H3' RC3 C 3 -3.515 -1.054 3.576 1.00 0.00 H -HETATM 446 C2' RC3 C 3 -3.200 -0.155 1.558 1.00 0.00 C -HETATM 447 H2'1 RC3 C 3 -3.497 -1.143 1.176 1.00 0.00 H -HETATM 448 O2' RC3 C 3 -4.041 0.862 1.068 1.00 0.00 O -HETATM 449 HO'2 RC3 C 3 -3.646 1.702 1.259 1.00 0.00 H -HETATM 450 O3' RC3 C 3 -3.480 1.098 3.773 1.00 0.00 O -HETATM 451 H3T RC3 C 3 -2.979 1.213 4.538 1.00 0.00 H +HETATM 360 H5T RC5 C 1 -5.361 -3.171 18.360 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.782 -2.968 19.089 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.705 -2.190 18.562 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -3.927 -1.096 18.632 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -3.661 -2.365 17.508 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.355 -2.570 19.145 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.403 -2.759 20.221 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -2.067 -3.845 18.637 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.649 -4.095 18.590 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.477 -4.916 19.362 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.324 -4.689 17.280 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.452 -4.040 16.116 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.959 -3.050 16.015 1.00 0.00 H +HETATM 373 C5 RC5 C 1 0.000 -4.567 14.957 1.00 0.00 C +HETATM 374 H5 RC5 C 1 -0.146 -3.895 14.064 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.601 -5.814 14.921 1.00 0.00 C +HETATM 376 N4 RC5 C 1 1.133 -6.232 13.854 1.00 0.00 N +HETATM 377 H41 RC5 C 1 1.537 -7.134 13.756 1.00 0.00 H +HETATM 378 H42 RC5 C 1 1.406 -5.580 13.087 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.711 -6.491 16.051 1.00 0.00 N +HETATM 380 C2 RC5 C 1 0.287 -5.971 17.230 1.00 0.00 C +HETATM 381 O2 RC5 C 1 0.395 -6.663 18.229 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -1.061 -1.745 18.815 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -0.971 -1.542 17.737 1.00 0.00 H +HETATM 384 C2' RC5 C 1 0.011 -2.815 19.136 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.882 -2.589 18.458 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.351 -3.117 20.527 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.994 -2.423 20.787 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -0.738 -0.547 19.512 1.00 0.00 O +HETATM 389 P RC C 2 -1.598 0.876 19.496 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.619 1.887 20.064 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.911 0.819 20.137 1.00 0.00 O +HETATM 392 O5' RC C 2 -1.857 1.337 17.994 1.00 0.00 O +HETATM 393 C5' RC C 2 -0.818 1.407 17.067 1.00 0.00 C +HETATM 394 H5'1 RC C 2 0.026 0.871 17.475 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -0.588 2.413 16.813 1.00 0.00 H +HETATM 396 C4' RC C 2 -1.322 0.678 15.799 1.00 0.00 C +HETATM 397 H4' RC C 2 -2.068 -0.051 16.067 1.00 0.00 H +HETATM 398 O4' RC C 2 -1.641 1.536 14.698 1.00 0.00 O +HETATM 399 C1' RC C 2 -1.841 0.679 13.567 1.00 0.00 C +HETATM 400 H1' RC C 2 -2.829 0.202 13.520 1.00 0.00 H +HETATM 401 N1 RC C 2 -1.604 1.381 12.297 1.00 0.00 N +HETATM 402 C6 RC C 2 -0.345 1.498 11.687 1.00 0.00 C +HETATM 403 H6 RC C 2 0.496 1.183 12.203 1.00 0.00 H +HETATM 404 C5 RC C 2 -0.236 1.895 10.369 1.00 0.00 C +HETATM 405 H5 RC C 2 0.713 1.923 9.817 1.00 0.00 H +HETATM 406 C4 RC C 2 -1.440 2.170 9.694 1.00 0.00 C +HETATM 407 N4 RC C 2 -1.501 2.361 8.424 1.00 0.00 N +HETATM 408 H41 RC C 2 -0.728 2.286 7.829 1.00 0.00 H +HETATM 409 H42 RC C 2 -2.403 2.452 8.022 1.00 0.00 H +HETATM 410 N3 RC C 2 -2.559 2.339 10.349 1.00 0.00 N +HETATM 411 C2 RC C 2 -2.666 1.940 11.657 1.00 0.00 C +HETATM 412 O2 RC C 2 -3.677 2.228 12.330 1.00 0.00 O +HETATM 413 C3' RC C 2 -0.116 -0.054 15.110 1.00 0.00 C +HETATM 414 H3' RC C 2 0.532 0.766 14.847 1.00 0.00 H +HETATM 415 C2' RC C 2 -0.847 -0.524 13.843 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -0.098 -0.640 13.044 1.00 0.00 H +HETATM 417 O2' RC C 2 -1.730 -1.585 14.024 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -1.533 -2.211 13.333 1.00 0.00 H +HETATM 419 O3' RC C 2 0.615 -0.984 15.883 1.00 0.00 O +HETATM 420 P RC3 C 3 2.186 -1.275 15.548 1.00 0.00 P +HETATM 421 O1P RC3 C 3 2.666 -2.149 16.629 1.00 0.00 O +HETATM 422 O2P RC3 C 3 2.842 0.045 15.372 1.00 0.00 O +HETATM 423 O5' RC3 C 3 2.241 -2.105 14.214 1.00 0.00 O +HETATM 424 C5' RC3 C 3 2.636 -1.512 12.970 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 3.666 -1.348 12.823 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 2.249 -0.546 12.958 1.00 0.00 H +HETATM 427 C4' RC3 C 3 2.026 -2.379 11.908 1.00 0.00 C +HETATM 428 H4' RC3 C 3 1.053 -2.675 12.211 1.00 0.00 H +HETATM 429 O4' RC3 C 3 1.903 -1.719 10.659 1.00 0.00 O +HETATM 430 C1' RC3 C 3 2.543 -2.572 9.704 1.00 0.00 C +HETATM 431 H1' RC3 C 3 1.802 -3.293 9.395 1.00 0.00 H +HETATM 432 N1 RC3 C 3 3.068 -1.708 8.560 1.00 0.00 N +HETATM 433 C6 RC3 C 3 2.711 -2.036 7.278 1.00 0.00 C +HETATM 434 H6 RC3 C 3 1.894 -2.698 7.061 1.00 0.00 H +HETATM 435 C5 RC3 C 3 3.285 -1.480 6.203 1.00 0.00 C +HETATM 436 H5 RC3 C 3 2.854 -1.602 5.271 1.00 0.00 H +HETATM 437 C4 RC3 C 3 4.171 -0.380 6.433 1.00 0.00 C +HETATM 438 N4 RC3 C 3 4.600 0.269 5.413 1.00 0.00 N +HETATM 439 H41 RC3 C 3 5.220 1.052 5.575 1.00 0.00 H +HETATM 440 H42 RC3 C 3 4.070 0.309 4.536 1.00 0.00 H +HETATM 441 N3 RC3 C 3 4.628 -0.060 7.646 1.00 0.00 N +HETATM 442 C2 RC3 C 3 4.173 -0.805 8.693 1.00 0.00 C +HETATM 443 O2 RC3 C 3 4.707 -0.664 9.781 1.00 0.00 O +HETATM 444 C3' RC3 C 3 2.929 -3.675 11.685 1.00 0.00 C +HETATM 445 H3' RC3 C 3 3.665 -3.715 12.485 1.00 0.00 H +HETATM 446 C2' RC3 C 3 3.631 -3.409 10.366 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 4.470 -2.814 10.573 1.00 0.00 H +HETATM 448 O2' RC3 C 3 4.102 -4.546 9.649 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 3.531 -5.331 9.849 1.00 0.00 H +HETATM 450 O3' RC3 C 3 2.146 -4.828 11.621 1.00 0.00 O +HETATM 451 H3T RC3 C 3 1.356 -4.606 11.102 1.00 0.00 H TER 452 RC3 C 3 -HETATM 453 H5T RG5 D 1 1.512 -3.877 -5.548 1.00 0.00 H -HETATM 454 O5' RG5 D 1 1.278 -3.728 -4.632 1.00 0.00 O -HETATM 455 C5' RG5 D 1 2.501 -3.320 -3.966 1.00 0.00 C -HETATM 456 H5'1 RG5 D 1 2.304 -2.628 -3.178 1.00 0.00 H -HETATM 457 H5'2 RG5 D 1 3.098 -2.791 -4.723 1.00 0.00 H -HETATM 458 C4' RG5 D 1 3.345 -4.369 -3.220 1.00 0.00 C -HETATM 459 H4' RG5 D 1 4.341 -4.020 -3.107 1.00 0.00 H -HETATM 460 O4' RG5 D 1 2.817 -4.684 -1.912 1.00 0.00 O -HETATM 461 C1' RG5 D 1 2.895 -6.114 -1.712 1.00 0.00 C -HETATM 462 H1' RG5 D 1 3.883 -6.409 -1.412 1.00 0.00 H -HETATM 463 N9 RG5 D 1 2.047 -6.661 -0.638 1.00 0.00 N -HETATM 464 C8 RG5 D 1 1.841 -7.997 -0.491 1.00 0.00 C -HETATM 465 H8 RG5 D 1 2.353 -8.728 -1.120 1.00 0.00 H -HETATM 466 N7 RG5 D 1 1.044 -8.357 0.465 1.00 0.00 N -HETATM 467 C5 RG5 D 1 0.716 -7.131 1.035 1.00 0.00 C -HETATM 468 C6 RG5 D 1 -0.027 -6.858 2.231 1.00 0.00 C -HETATM 469 O6 RG5 D 1 -0.441 -7.660 3.064 1.00 0.00 O -HETATM 470 N1 RG5 D 1 -0.072 -5.476 2.503 1.00 0.00 N -HETATM 471 H1 RG5 D 1 -0.435 -5.245 3.456 1.00 0.00 H -HETATM 472 C2 RG5 D 1 0.562 -4.522 1.824 1.00 0.00 C -HETATM 473 N2 RG5 D 1 0.505 -3.289 2.221 1.00 0.00 N -HETATM 474 H21 RG5 D 1 1.164 -2.611 1.933 1.00 0.00 H -HETATM 475 H22 RG5 D 1 0.062 -3.221 3.077 1.00 0.00 H -HETATM 476 N3 RG5 D 1 1.328 -4.675 0.794 1.00 0.00 N -HETATM 477 C4 RG5 D 1 1.363 -6.078 0.414 1.00 0.00 C -HETATM 478 C3' RG5 D 1 3.447 -5.662 -3.984 1.00 0.00 C -HETATM 479 H3' RG5 D 1 3.013 -5.683 -4.947 1.00 0.00 H -HETATM 480 C2' RG5 D 1 2.610 -6.599 -3.132 1.00 0.00 C -HETATM 481 H2'1 RG5 D 1 1.528 -6.392 -3.301 1.00 0.00 H -HETATM 482 O2' RG5 D 1 2.814 -7.963 -3.423 1.00 0.00 O -HETATM 483 HO'2 RG5 D 1 2.622 -8.071 -4.320 1.00 0.00 H -HETATM 484 O3' RG5 D 1 4.773 -6.119 -4.246 1.00 0.00 O -HETATM 485 P RG D 2 5.453 -5.925 -5.722 1.00 0.00 P -HETATM 486 O1P RG D 2 4.393 -6.212 -6.707 1.00 0.00 O -HETATM 487 O2P RG D 2 6.780 -6.632 -5.813 1.00 0.00 O -HETATM 488 O5' RG D 2 5.635 -4.399 -5.771 1.00 0.00 O -HETATM 489 C5' RG D 2 6.904 -3.858 -5.409 1.00 0.00 C -HETATM 490 H5'1 RG D 2 7.697 -4.139 -6.152 1.00 0.00 H -HETATM 491 H5'2 RG D 2 7.139 -4.205 -4.385 1.00 0.00 H -HETATM 492 C4' RG D 2 6.840 -2.299 -5.387 1.00 0.00 C -HETATM 493 H4' RG D 2 6.475 -1.940 -6.344 1.00 0.00 H -HETATM 494 O4' RG D 2 5.963 -1.956 -4.354 1.00 0.00 O -HETATM 495 C1' RG D 2 6.569 -1.247 -3.276 1.00 0.00 C -HETATM 496 H1' RG D 2 5.961 -0.352 -2.917 1.00 0.00 H -HETATM 497 N9 RG D 2 6.776 -2.143 -2.147 1.00 0.00 N -HETATM 498 C8 RG D 2 7.819 -2.970 -1.905 1.00 0.00 C -HETATM 499 H8 RG D 2 8.716 -3.022 -2.501 1.00 0.00 H -HETATM 500 N7 RG D 2 7.605 -3.718 -0.864 1.00 0.00 N -HETATM 501 C5 RG D 2 6.278 -3.446 -0.505 1.00 0.00 C -HETATM 502 C6 RG D 2 5.359 -4.014 0.475 1.00 0.00 C -HETATM 503 O6 RG D 2 5.538 -4.983 1.186 1.00 0.00 O -HETATM 504 N1 RG D 2 4.111 -3.397 0.523 1.00 0.00 N -HETATM 505 H1 RG D 2 3.368 -3.799 1.084 1.00 0.00 H -HETATM 506 C2 RG D 2 3.809 -2.407 -0.269 1.00 0.00 C -HETATM 507 N2 RG D 2 2.568 -2.048 -0.266 1.00 0.00 N -HETATM 508 H21 RG D 2 1.869 -2.817 -0.176 1.00 0.00 H -HETATM 509 H22 RG D 2 2.236 -1.225 -0.754 1.00 0.00 H -HETATM 510 N3 RG D 2 4.599 -1.821 -1.127 1.00 0.00 N -HETATM 511 C4 RG D 2 5.791 -2.406 -1.231 1.00 0.00 C -HETATM 512 C3' RG D 2 8.157 -1.569 -5.101 1.00 0.00 C -HETATM 513 H3' RG D 2 8.893 -2.316 -4.720 1.00 0.00 H -HETATM 514 C2' RG D 2 7.900 -0.665 -3.890 1.00 0.00 C -HETATM 515 H2'1 RG D 2 8.706 -0.840 -3.239 1.00 0.00 H -HETATM 516 O2' RG D 2 7.561 0.669 -4.155 1.00 0.00 O -HETATM 517 HO'2 RG D 2 6.888 0.600 -4.891 1.00 0.00 H -HETATM 518 O3' RG D 2 8.641 -0.881 -6.293 1.00 0.00 O -HETATM 519 P RG3 D 3 9.663 -1.566 -7.396 1.00 0.00 P -HETATM 520 O1P RG3 D 3 9.762 -3.015 -7.134 1.00 0.00 O -HETATM 521 O2P RG3 D 3 10.935 -0.787 -7.640 1.00 0.00 O -HETATM 522 O5' RG3 D 3 8.706 -1.386 -8.636 1.00 0.00 O -HETATM 523 C5' RG3 D 3 7.483 -2.172 -8.803 1.00 0.00 C -HETATM 524 H5'1 RG3 D 3 6.619 -1.672 -8.433 1.00 0.00 H -HETATM 525 H5'2 RG3 D 3 7.551 -3.176 -8.344 1.00 0.00 H -HETATM 526 C4' RG3 D 3 7.274 -2.409 -10.311 1.00 0.00 C -HETATM 527 H4' RG3 D 3 7.689 -3.335 -10.572 1.00 0.00 H -HETATM 528 O4' RG3 D 3 5.911 -2.580 -10.533 1.00 0.00 O -HETATM 529 C1' RG3 D 3 5.313 -1.353 -10.858 1.00 0.00 C -HETATM 530 H1' RG3 D 3 4.748 -1.499 -11.743 1.00 0.00 H -HETATM 531 N9 RG3 D 3 4.382 -0.630 -9.866 1.00 0.00 N -HETATM 532 C8 RG3 D 3 4.015 0.702 -9.855 1.00 0.00 C -HETATM 533 H8 RG3 D 3 4.458 1.407 -10.559 1.00 0.00 H -HETATM 534 N7 RG3 D 3 2.957 1.036 -9.191 1.00 0.00 N -HETATM 535 C5 RG3 D 3 2.748 -0.160 -8.444 1.00 0.00 C -HETATM 536 C6 RG3 D 3 1.767 -0.571 -7.468 1.00 0.00 C -HETATM 537 O6 RG3 D 3 0.813 0.120 -7.033 1.00 0.00 O -HETATM 538 N1 RG3 D 3 1.811 -1.862 -7.086 1.00 0.00 N -HETATM 539 H1 RG3 D 3 1.140 -2.274 -6.436 1.00 0.00 H -HETATM 540 C2 RG3 D 3 2.619 -2.761 -7.612 1.00 0.00 C -HETATM 541 N2 RG3 D 3 2.530 -3.951 -7.108 1.00 0.00 N -HETATM 542 H21 RG3 D 3 2.097 -4.081 -6.195 1.00 0.00 H -HETATM 543 H22 RG3 D 3 3.387 -4.497 -7.258 1.00 0.00 H -HETATM 544 N3 RG3 D 3 3.520 -2.584 -8.561 1.00 0.00 N -HETATM 545 C4 RG3 D 3 3.579 -1.215 -8.905 1.00 0.00 C -HETATM 546 C3' RG3 D 3 7.738 -1.342 -11.303 1.00 0.00 C -HETATM 547 H3' RG3 D 3 8.679 -0.917 -10.967 1.00 0.00 H -HETATM 548 C2' RG3 D 3 6.504 -0.345 -11.149 1.00 0.00 C -HETATM 549 H2'1 RG3 D 3 6.665 0.348 -10.291 1.00 0.00 H -HETATM 550 O2' RG3 D 3 6.175 0.406 -12.290 1.00 0.00 O -HETATM 551 HO'2 RG3 D 3 5.501 1.076 -12.094 1.00 0.00 H -HETATM 552 O3' RG3 D 3 7.861 -1.971 -12.628 1.00 0.00 O -HETATM 553 H3T RG3 D 3 7.797 -1.322 -13.318 1.00 0.00 H +HETATM 453 H5T RG5 D 1 3.261 -13.287 -5.287 1.00 0.00 H +HETATM 454 O5' RG5 D 1 2.621 -12.920 -4.733 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.543 -11.512 -5.024 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 1.541 -11.130 -4.720 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 2.616 -11.445 -6.105 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.506 -10.519 -4.297 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.697 -9.651 -4.949 1.00 0.00 H +HETATM 460 O4' RG5 D 1 2.937 -10.038 -3.107 1.00 0.00 O +HETATM 461 C1' RG5 D 1 3.928 -10.059 -2.149 1.00 0.00 C +HETATM 462 H1' RG5 D 1 4.590 -9.217 -2.214 1.00 0.00 H +HETATM 463 N9 RG5 D 1 3.323 -10.061 -0.768 1.00 0.00 N +HETATM 464 C8 RG5 D 1 3.216 -11.113 0.064 1.00 0.00 C +HETATM 465 H8 RG5 D 1 3.419 -12.075 -0.291 1.00 0.00 H +HETATM 466 N7 RG5 D 1 2.849 -10.887 1.312 1.00 0.00 N +HETATM 467 C5 RG5 D 1 2.631 -9.491 1.261 1.00 0.00 C +HETATM 468 C6 RG5 D 1 2.266 -8.632 2.346 1.00 0.00 C +HETATM 469 O6 RG5 D 1 2.075 -8.896 3.535 1.00 0.00 O +HETATM 470 N1 RG5 D 1 1.971 -7.359 1.881 1.00 0.00 N +HETATM 471 H1 RG5 D 1 1.555 -6.646 2.464 1.00 0.00 H +HETATM 472 C2 RG5 D 1 2.239 -6.896 0.583 1.00 0.00 C +HETATM 473 N2 RG5 D 1 1.946 -5.611 0.383 1.00 0.00 N +HETATM 474 H21 RG5 D 1 1.815 -5.344 -0.608 1.00 0.00 H +HETATM 475 H22 RG5 D 1 1.440 -5.121 1.084 1.00 0.00 H +HETATM 476 N3 RG5 D 1 2.725 -7.666 -0.407 1.00 0.00 N +HETATM 477 C4 RG5 D 1 2.896 -8.961 -0.014 1.00 0.00 C +HETATM 478 C3' RG5 D 1 4.875 -11.151 -4.003 1.00 0.00 C +HETATM 479 H3' RG5 D 1 5.084 -12.131 -4.416 1.00 0.00 H +HETATM 480 C2' RG5 D 1 4.690 -11.307 -2.491 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 4.033 -12.153 -2.304 1.00 0.00 H +HETATM 482 O2' RG5 D 1 5.877 -11.499 -1.740 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 6.068 -12.462 -1.758 1.00 0.00 H +HETATM 484 O3' RG5 D 1 6.006 -10.299 -4.227 1.00 0.00 O +HETATM 485 P RG D 2 6.785 -10.088 -5.577 1.00 0.00 P +HETATM 486 O1P RG D 2 6.638 -11.338 -6.396 1.00 0.00 O +HETATM 487 O2P RG D 2 8.165 -9.534 -5.296 1.00 0.00 O +HETATM 488 O5' RG D 2 5.946 -8.974 -6.265 1.00 0.00 O +HETATM 489 C5' RG D 2 6.022 -7.636 -5.815 1.00 0.00 C +HETATM 490 H5'1 RG D 2 6.962 -7.157 -6.026 1.00 0.00 H +HETATM 491 H5'2 RG D 2 5.841 -7.643 -4.718 1.00 0.00 H +HETATM 492 C4' RG D 2 4.886 -6.733 -6.354 1.00 0.00 C +HETATM 493 H4' RG D 2 4.008 -7.345 -6.454 1.00 0.00 H +HETATM 494 O4' RG D 2 4.579 -5.746 -5.311 1.00 0.00 O +HETATM 495 C1' RG D 2 4.217 -4.500 -5.885 1.00 0.00 C +HETATM 496 H1' RG D 2 3.199 -4.476 -6.163 1.00 0.00 H +HETATM 497 N9 RG D 2 4.547 -3.485 -4.864 1.00 0.00 N +HETATM 498 C8 RG D 2 5.738 -3.206 -4.221 1.00 0.00 C +HETATM 499 H8 RG D 2 6.674 -3.691 -4.512 1.00 0.00 H +HETATM 500 N7 RG D 2 5.739 -2.259 -3.319 1.00 0.00 N +HETATM 501 C5 RG D 2 4.358 -1.832 -3.345 1.00 0.00 C +HETATM 502 C6 RG D 2 3.646 -0.855 -2.598 1.00 0.00 C +HETATM 503 O6 RG D 2 3.995 -0.116 -1.682 1.00 0.00 O +HETATM 504 N1 RG D 2 2.345 -0.791 -2.920 1.00 0.00 N +HETATM 505 H1 RG D 2 1.745 -0.068 -2.488 1.00 0.00 H +HETATM 506 C2 RG D 2 1.714 -1.498 -3.894 1.00 0.00 C +HETATM 507 N2 RG D 2 0.445 -1.354 -4.099 1.00 0.00 N +HETATM 508 H21 RG D 2 -0.075 -2.006 -4.649 1.00 0.00 H +HETATM 509 H22 RG D 2 -0.067 -0.677 -3.532 1.00 0.00 H +HETATM 510 N3 RG D 2 2.334 -2.475 -4.589 1.00 0.00 N +HETATM 511 C4 RG D 2 3.683 -2.592 -4.307 1.00 0.00 C +HETATM 512 C3' RG D 2 5.183 -5.939 -7.610 1.00 0.00 C +HETATM 513 H3' RG D 2 6.278 -6.027 -7.829 1.00 0.00 H +HETATM 514 C2' RG D 2 5.044 -4.474 -7.187 1.00 0.00 C +HETATM 515 H2'1 RG D 2 6.029 -4.160 -6.936 1.00 0.00 H +HETATM 516 O2' RG D 2 4.314 -3.575 -8.107 1.00 0.00 O +HETATM 517 HO'2 RG D 2 4.280 -2.625 -7.758 1.00 0.00 H +HETATM 518 O3' RG D 2 4.480 -6.200 -8.792 1.00 0.00 O +HETATM 519 P RG3 D 3 4.897 -7.516 -9.693 1.00 0.00 P +HETATM 520 O1P RG3 D 3 4.071 -8.671 -9.332 1.00 0.00 O +HETATM 521 O2P RG3 D 3 6.363 -7.688 -9.602 1.00 0.00 O +HETATM 522 O5' RG3 D 3 4.614 -7.175 -11.266 1.00 0.00 O +HETATM 523 C5' RG3 D 3 5.466 -6.404 -12.069 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.385 -6.134 -11.486 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 5.043 -5.455 -12.287 1.00 0.00 H +HETATM 526 C4' RG3 D 3 5.999 -7.022 -13.393 1.00 0.00 C +HETATM 527 H4' RG3 D 3 6.783 -6.361 -13.744 1.00 0.00 H +HETATM 528 O4' RG3 D 3 6.551 -8.357 -13.186 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.780 -9.383 -13.785 1.00 0.00 C +HETATM 530 H1' RG3 D 3 6.427 -9.736 -14.543 1.00 0.00 H +HETATM 531 N9 RG3 D 3 5.265 -10.445 -12.864 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.258 -11.322 -13.261 1.00 0.00 C +HETATM 533 H8 RG3 D 3 3.669 -11.172 -14.182 1.00 0.00 H +HETATM 534 N7 RG3 D 3 3.984 -12.135 -12.314 1.00 0.00 N +HETATM 535 C5 RG3 D 3 4.861 -11.841 -11.248 1.00 0.00 C +HETATM 536 C6 RG3 D 3 5.107 -12.490 -9.990 1.00 0.00 C +HETATM 537 O6 RG3 D 3 4.600 -13.525 -9.597 1.00 0.00 O +HETATM 538 N1 RG3 D 3 6.066 -11.788 -9.213 1.00 0.00 N +HETATM 539 H1 RG3 D 3 5.959 -11.764 -8.178 1.00 0.00 H +HETATM 540 C2 RG3 D 3 6.822 -10.791 -9.685 1.00 0.00 C +HETATM 541 N2 RG3 D 3 7.460 -10.050 -8.796 1.00 0.00 N +HETATM 542 H21 RG3 D 3 7.224 -9.128 -8.994 1.00 0.00 H +HETATM 543 H22 RG3 D 3 7.485 -10.340 -7.792 1.00 0.00 H +HETATM 544 N3 RG3 D 3 6.895 -10.434 -10.945 1.00 0.00 N +HETATM 545 C4 RG3 D 3 5.806 -10.934 -11.654 1.00 0.00 C +HETATM 546 C3' RG3 D 3 4.974 -7.208 -14.544 1.00 0.00 C +HETATM 547 H3' RG3 D 3 4.121 -6.667 -14.245 1.00 0.00 H +HETATM 548 C2' RG3 D 3 4.620 -8.669 -14.488 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 3.806 -8.835 -13.772 1.00 0.00 H +HETATM 550 O2' RG3 D 3 4.316 -9.338 -15.708 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 3.344 -9.603 -15.754 1.00 0.00 H +HETATM 552 O3' RG3 D 3 5.509 -6.792 -15.797 1.00 0.00 O +HETATM 553 H3T RG3 D 3 4.866 -6.691 -16.483 1.00 0.00 H TER 554 RG3 D 3 -HETATM 555 H5T RU5 E 1 8.736 -1.723 3.867 1.00 0.00 H -HETATM 556 O5' RU5 E 1 8.786 -1.398 4.779 1.00 0.00 O -HETATM 557 C5' RU5 E 1 8.263 -0.067 4.726 1.00 0.00 C -HETATM 558 H5'1 RU5 E 1 7.538 0.087 3.897 1.00 0.00 H -HETATM 559 H5'2 RU5 E 1 9.114 0.527 4.356 1.00 0.00 H -HETATM 560 C4' RU5 E 1 7.653 0.437 6.022 1.00 0.00 C -HETATM 561 H4' RU5 E 1 7.658 1.522 6.029 1.00 0.00 H -HETATM 562 O4' RU5 E 1 6.242 0.192 6.049 1.00 0.00 O -HETATM 563 C1' RU5 E 1 6.003 -0.844 6.981 1.00 0.00 C -HETATM 564 H1' RU5 E 1 5.532 -0.346 7.868 1.00 0.00 H -HETATM 565 N1 RU5 E 1 5.067 -1.799 6.284 1.00 0.00 N -HETATM 566 C6 RU5 E 1 5.503 -2.602 5.257 1.00 0.00 C -HETATM 567 H6 RU5 E 1 6.536 -2.732 4.978 1.00 0.00 H -HETATM 568 C5 RU5 E 1 4.711 -3.363 4.486 1.00 0.00 C -HETATM 569 H5 RU5 E 1 5.064 -3.993 3.697 1.00 0.00 H -HETATM 570 C4 RU5 E 1 3.253 -3.452 4.784 1.00 0.00 C -HETATM 571 O4 RU5 E 1 2.453 -4.197 4.240 1.00 0.00 O -HETATM 572 N3 RU5 E 1 2.837 -2.584 5.819 1.00 0.00 N -HETATM 573 H3 RU5 E 1 1.891 -2.592 6.088 1.00 0.00 H -HETATM 574 C2 RU5 E 1 3.693 -1.760 6.590 1.00 0.00 C -HETATM 575 O2 RU5 E 1 3.213 -1.021 7.457 1.00 0.00 O -HETATM 576 C3' RU5 E 1 8.316 -0.116 7.326 1.00 0.00 C -HETATM 577 H3' RU5 E 1 9.356 -0.406 7.089 1.00 0.00 H -HETATM 578 C2' RU5 E 1 7.371 -1.370 7.434 1.00 0.00 C -HETATM 579 H2'1 RU5 E 1 7.758 -2.151 6.728 1.00 0.00 H -HETATM 580 O2' RU5 E 1 7.412 -2.160 8.655 1.00 0.00 O -HETATM 581 HO'2 RU5 E 1 7.726 -3.065 8.463 1.00 0.00 H -HETATM 582 O3' RU5 E 1 8.194 0.714 8.471 1.00 0.00 O -HETATM 583 P RU E 2 9.347 1.810 8.784 1.00 0.00 P -HETATM 584 O1P RU E 2 10.669 1.244 8.585 1.00 0.00 O -HETATM 585 O2P RU E 2 9.101 2.339 10.186 1.00 0.00 O -HETATM 586 O5' RU E 2 8.988 3.024 7.801 1.00 0.00 O -HETATM 587 C5' RU E 2 9.594 3.165 6.503 1.00 0.00 C -HETATM 588 H5'1 RU E 2 9.475 2.266 5.864 1.00 0.00 H -HETATM 589 H5'2 RU E 2 10.635 3.480 6.664 1.00 0.00 H -HETATM 590 C4' RU E 2 8.935 4.353 5.777 1.00 0.00 C -HETATM 591 H4' RU E 2 8.712 5.109 6.506 1.00 0.00 H -HETATM 592 O4' RU E 2 7.715 3.911 5.126 1.00 0.00 O -HETATM 593 C1' RU E 2 8.006 3.609 3.762 1.00 0.00 C -HETATM 594 H1' RU E 2 7.928 2.549 3.593 1.00 0.00 H -HETATM 595 N1 RU E 2 7.031 4.220 2.818 1.00 0.00 N -HETATM 596 C6 RU E 2 6.590 3.483 1.757 1.00 0.00 C -HETATM 597 H6 RU E 2 7.032 2.511 1.551 1.00 0.00 H -HETATM 598 C5 RU E 2 5.570 3.910 0.964 1.00 0.00 C -HETATM 599 H5 RU E 2 5.228 3.305 0.075 1.00 0.00 H -HETATM 600 C4 RU E 2 4.874 5.177 1.220 1.00 0.00 C -HETATM 601 O4 RU E 2 3.976 5.643 0.537 1.00 0.00 O -HETATM 602 N3 RU E 2 5.458 5.882 2.240 1.00 0.00 N -HETATM 603 H3 RU E 2 5.125 6.844 2.386 1.00 0.00 H -HETATM 604 C2 RU E 2 6.466 5.483 3.040 1.00 0.00 C -HETATM 605 O2 RU E 2 6.984 6.311 3.773 1.00 0.00 O -HETATM 606 C3' RU E 2 9.733 4.989 4.641 1.00 0.00 C -HETATM 607 H3' RU E 2 9.293 5.917 4.310 1.00 0.00 H -HETATM 608 C2' RU E 2 9.441 4.027 3.488 1.00 0.00 C -HETATM 609 H2'1 RU E 2 9.556 4.655 2.546 1.00 0.00 H -HETATM 610 O2' RU E 2 10.198 2.770 3.322 1.00 0.00 O -HETATM 611 HO'2 RU E 2 10.063 2.225 4.117 1.00 0.00 H -HETATM 612 O3' RU E 2 11.100 5.410 4.926 1.00 0.00 O -HETATM 613 P RU3 E 3 11.974 6.509 4.249 1.00 0.00 P -HETATM 614 O1P RU3 E 3 13.375 6.443 4.730 1.00 0.00 O -HETATM 615 O2P RU3 E 3 11.277 7.808 4.406 1.00 0.00 O -HETATM 616 O5' RU3 E 3 12.017 6.101 2.654 1.00 0.00 O -HETATM 617 C5' RU3 E 3 10.954 6.525 1.753 1.00 0.00 C -HETATM 618 H5'1 RU3 E 3 11.113 7.564 1.430 1.00 0.00 H -HETATM 619 H5'2 RU3 E 3 9.942 6.568 2.250 1.00 0.00 H -HETATM 620 C4' RU3 E 3 10.882 5.638 0.492 1.00 0.00 C -HETATM 621 H4' RU3 E 3 11.433 4.723 0.817 1.00 0.00 H -HETATM 622 O4' RU3 E 3 9.573 5.143 0.261 1.00 0.00 O -HETATM 623 C1' RU3 E 3 9.359 4.933 -1.139 1.00 0.00 C -HETATM 624 H1' RU3 E 3 9.834 4.058 -1.455 1.00 0.00 H -HETATM 625 N1 RU3 E 3 7.935 4.874 -1.598 1.00 0.00 N -HETATM 626 C6 RU3 E 3 7.456 3.921 -2.451 1.00 0.00 C -HETATM 627 H6 RU3 E 3 8.112 3.073 -2.662 1.00 0.00 H -HETATM 628 C5 RU3 E 3 6.260 3.945 -3.027 1.00 0.00 C -HETATM 629 H5 RU3 E 3 5.974 3.122 -3.660 1.00 0.00 H -HETATM 630 C4 RU3 E 3 5.357 5.023 -2.812 1.00 0.00 C -HETATM 631 O4 RU3 E 3 4.230 5.119 -3.404 1.00 0.00 O -HETATM 632 N3 RU3 E 3 5.808 6.005 -1.979 1.00 0.00 N -HETATM 633 H3 RU3 E 3 5.292 6.857 -1.932 1.00 0.00 H -HETATM 634 C2 RU3 E 3 7.095 6.008 -1.399 1.00 0.00 C -HETATM 635 O2 RU3 E 3 7.394 7.002 -0.731 1.00 0.00 O -HETATM 636 C3' RU3 E 3 11.437 6.177 -0.846 1.00 0.00 C -HETATM 637 H3' RU3 E 3 11.758 7.274 -0.803 1.00 0.00 H -HETATM 638 C2' RU3 E 3 10.213 6.065 -1.787 1.00 0.00 C -HETATM 639 H2'1 RU3 E 3 9.698 6.985 -1.572 1.00 0.00 H -HETATM 640 O2' RU3 E 3 10.480 5.948 -3.179 1.00 0.00 O -HETATM 641 HO'2 RU3 E 3 11.008 6.693 -3.484 1.00 0.00 H -HETATM 642 O3' RU3 E 3 12.514 5.360 -1.293 1.00 0.00 O -HETATM 643 H3T RU3 E 3 13.356 5.529 -0.909 1.00 0.00 H +HETATM 555 H5T RU5 E 1 10.744 9.904 -2.714 1.00 0.00 H +HETATM 556 O5' RU5 E 1 11.054 9.073 -2.586 1.00 0.00 O +HETATM 557 C5' RU5 E 1 9.996 8.166 -2.994 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 9.071 8.632 -3.320 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.774 7.648 -2.138 1.00 0.00 H +HETATM 560 C4' RU5 E 1 10.480 7.120 -4.052 1.00 0.00 C +HETATM 561 H4' RU5 E 1 11.506 7.276 -4.286 1.00 0.00 H +HETATM 562 O4' RU5 E 1 10.308 5.835 -3.477 1.00 0.00 O +HETATM 563 C1' RU5 E 1 9.090 5.138 -3.937 1.00 0.00 C +HETATM 564 H1' RU5 E 1 9.378 4.314 -4.598 1.00 0.00 H +HETATM 565 N1 RU5 E 1 8.262 4.662 -2.826 1.00 0.00 N +HETATM 566 C6 RU5 E 1 6.886 4.923 -2.683 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.391 5.326 -3.537 1.00 0.00 H +HETATM 568 C5 RU5 E 1 6.189 4.662 -1.542 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.086 4.754 -1.554 1.00 0.00 H +HETATM 570 C4 RU5 E 1 6.860 4.312 -0.319 1.00 0.00 C +HETATM 571 O4 RU5 E 1 6.354 4.373 0.793 1.00 0.00 O +HETATM 572 N3 RU5 E 1 8.193 3.914 -0.524 1.00 0.00 N +HETATM 573 H3 RU5 E 1 8.642 3.495 0.290 1.00 0.00 H +HETATM 574 C2 RU5 E 1 8.889 4.051 -1.744 1.00 0.00 C +HETATM 575 O2 RU5 E 1 10.026 3.528 -1.770 1.00 0.00 O +HETATM 576 C3' RU5 E 1 9.634 7.115 -5.368 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.300 8.117 -5.596 1.00 0.00 H +HETATM 578 C2' RU5 E 1 8.457 6.196 -4.894 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.688 6.821 -4.375 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.744 5.534 -5.898 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 8.210 5.560 -6.734 1.00 0.00 H +HETATM 582 O3' RU5 E 1 10.410 6.541 -6.374 1.00 0.00 O +HETATM 583 P RU E 2 11.290 7.509 -7.336 1.00 0.00 P +HETATM 584 O1P RU E 2 11.945 6.727 -8.381 1.00 0.00 O +HETATM 585 O2P RU E 2 12.091 8.426 -6.501 1.00 0.00 O +HETATM 586 O5' RU E 2 10.183 8.450 -8.057 1.00 0.00 O +HETATM 587 C5' RU E 2 9.305 7.837 -8.962 1.00 0.00 C +HETATM 588 H5'1 RU E 2 8.999 6.931 -8.502 1.00 0.00 H +HETATM 589 H5'2 RU E 2 9.832 7.684 -9.906 1.00 0.00 H +HETATM 590 C4' RU E 2 8.162 8.813 -9.158 1.00 0.00 C +HETATM 591 H4' RU E 2 8.548 9.823 -9.271 1.00 0.00 H +HETATM 592 O4' RU E 2 7.305 8.760 -8.022 1.00 0.00 O +HETATM 593 C1' RU E 2 6.498 7.603 -8.118 1.00 0.00 C +HETATM 594 H1' RU E 2 6.904 6.729 -7.741 1.00 0.00 H +HETATM 595 N1 RU E 2 5.144 7.792 -7.452 1.00 0.00 N +HETATM 596 C6 RU E 2 4.634 6.794 -6.671 1.00 0.00 C +HETATM 597 H6 RU E 2 5.214 5.907 -6.500 1.00 0.00 H +HETATM 598 C5 RU E 2 3.381 6.869 -6.149 1.00 0.00 C +HETATM 599 H5 RU E 2 3.011 6.041 -5.524 1.00 0.00 H +HETATM 600 C4 RU E 2 2.537 8.024 -6.367 1.00 0.00 C +HETATM 601 O4 RU E 2 1.395 8.151 -6.022 1.00 0.00 O +HETATM 602 N3 RU E 2 3.069 8.965 -7.199 1.00 0.00 N +HETATM 603 H3 RU E 2 2.539 9.811 -7.258 1.00 0.00 H +HETATM 604 C2 RU E 2 4.339 8.918 -7.778 1.00 0.00 C +HETATM 605 O2 RU E 2 4.680 9.864 -8.543 1.00 0.00 O +HETATM 606 C3' RU E 2 7.209 8.465 -10.293 1.00 0.00 C +HETATM 607 H3' RU E 2 6.473 9.303 -10.424 1.00 0.00 H +HETATM 608 C2' RU E 2 6.379 7.277 -9.620 1.00 0.00 C +HETATM 609 H2'1 RU E 2 5.342 7.314 -9.955 1.00 0.00 H +HETATM 610 O2' RU E 2 6.985 6.069 -9.982 1.00 0.00 O +HETATM 611 HO'2 RU E 2 7.710 5.884 -9.388 1.00 0.00 H +HETATM 612 O3' RU E 2 7.908 8.210 -11.538 1.00 0.00 O +HETATM 613 P RU3 E 3 7.362 8.957 -12.859 1.00 0.00 P +HETATM 614 O1P RU3 E 3 8.180 8.320 -13.931 1.00 0.00 O +HETATM 615 O2P RU3 E 3 7.432 10.444 -12.724 1.00 0.00 O +HETATM 616 O5' RU3 E 3 5.800 8.550 -12.958 1.00 0.00 O +HETATM 617 C5' RU3 E 3 5.310 7.245 -12.855 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 4.353 7.274 -12.335 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 5.971 6.640 -12.253 1.00 0.00 H +HETATM 620 C4' RU3 E 3 5.163 6.569 -14.252 1.00 0.00 C +HETATM 621 H4' RU3 E 3 6.153 6.360 -14.638 1.00 0.00 H +HETATM 622 O4' RU3 E 3 4.467 5.308 -14.162 1.00 0.00 O +HETATM 623 C1' RU3 E 3 3.077 5.598 -14.430 1.00 0.00 C +HETATM 624 H1' RU3 E 3 2.891 5.064 -15.344 1.00 0.00 H +HETATM 625 N1 RU3 E 3 2.138 5.076 -13.369 1.00 0.00 N +HETATM 626 C6 RU3 E 3 1.806 5.674 -12.132 1.00 0.00 C +HETATM 627 H6 RU3 E 3 2.432 6.461 -11.792 1.00 0.00 H +HETATM 628 C5 RU3 E 3 0.685 5.372 -11.441 1.00 0.00 C +HETATM 629 H5 RU3 E 3 0.419 5.806 -10.433 1.00 0.00 H +HETATM 630 C4 RU3 E 3 -0.249 4.357 -11.975 1.00 0.00 C +HETATM 631 O4 RU3 E 3 -1.344 4.076 -11.546 1.00 0.00 O +HETATM 632 N3 RU3 E 3 0.171 3.655 -13.040 1.00 0.00 N +HETATM 633 H3 RU3 E 3 -0.374 2.919 -13.293 1.00 0.00 H +HETATM 634 C2 RU3 E 3 1.291 4.006 -13.806 1.00 0.00 C +HETATM 635 O2 RU3 E 3 1.448 3.401 -14.856 1.00 0.00 O +HETATM 636 C3' RU3 E 3 4.314 7.494 -15.193 1.00 0.00 C +HETATM 637 H3' RU3 E 3 4.430 8.588 -15.041 1.00 0.00 H +HETATM 638 C2' RU3 E 3 2.880 7.101 -14.709 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 2.659 7.642 -13.830 1.00 0.00 H +HETATM 640 O2' RU3 E 3 1.892 7.291 -15.747 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 1.189 7.820 -15.339 1.00 0.00 H +HETATM 642 O3' RU3 E 3 4.641 7.273 -16.621 1.00 0.00 O +HETATM 643 H3T RU3 E 3 4.172 7.861 -17.149 1.00 0.00 H TER 644 RU3 E 3 -HETATM 645 H5T RAN F 1 8.606 -14.020 8.861 1.00 0.00 H -HETATM 646 O5' RAN F 1 9.443 -13.701 8.539 1.00 0.00 O -HETATM 647 C5' RAN F 1 9.274 -12.335 8.328 1.00 0.00 C -HETATM 648 H5'1 RAN F 1 8.723 -11.872 9.195 1.00 0.00 H -HETATM 649 H5'2 RAN F 1 8.652 -12.172 7.486 1.00 0.00 H -HETATM 650 C4' RAN F 1 10.535 -11.630 7.968 1.00 0.00 C -HETATM 651 H4' RAN F 1 11.140 -12.279 7.303 1.00 0.00 H -HETATM 652 O4' RAN F 1 10.284 -10.402 7.402 1.00 0.00 O -HETATM 653 C1' RAN F 1 10.726 -9.358 8.253 1.00 0.00 C -HETATM 654 H1' RAN F 1 11.718 -9.026 7.889 1.00 0.00 H -HETATM 655 N9 RAN F 1 9.843 -8.229 8.302 1.00 0.00 N -HETATM 656 C8 RAN F 1 10.045 -7.130 9.068 1.00 0.00 C -HETATM 657 H8 RAN F 1 10.745 -7.074 9.868 1.00 0.00 H -HETATM 658 N7 RAN F 1 9.204 -6.152 8.885 1.00 0.00 N -HETATM 659 C5 RAN F 1 8.415 -6.588 7.785 1.00 0.00 C -HETATM 660 C6 RAN F 1 7.379 -6.075 7.002 1.00 0.00 C -HETATM 661 N6 RAN F 1 6.864 -4.856 7.257 1.00 0.00 N -HETATM 662 H61 RAN F 1 6.150 -4.534 6.635 1.00 0.00 H -HETATM 663 H62 RAN F 1 7.251 -4.266 7.923 1.00 0.00 H -HETATM 664 N1 RAN F 1 6.891 -6.733 5.983 1.00 0.00 N -HETATM 665 C2 RAN F 1 7.383 -7.885 5.687 1.00 0.00 C -HETATM 666 H2 RAN F 1 7.022 -8.438 4.876 1.00 0.00 H -HETATM 667 N3 RAN F 1 8.363 -8.542 6.301 1.00 0.00 N -HETATM 668 C4 RAN F 1 8.810 -7.842 7.393 1.00 0.00 C -HETATM 669 C3' RAN F 1 11.399 -11.365 9.277 1.00 0.00 C -HETATM 670 H3' RAN F 1 11.125 -11.980 9.973 1.00 0.00 H -HETATM 671 C2' RAN F 1 10.851 -9.962 9.666 1.00 0.00 C -HETATM 672 H2'1 RAN F 1 9.838 -10.181 10.049 1.00 0.00 H -HETATM 673 O2' RAN F 1 11.630 -9.284 10.624 1.00 0.00 O -HETATM 674 HO'2 RAN F 1 12.514 -9.077 10.243 1.00 0.00 H -HETATM 675 O3' RAN F 1 12.775 -11.406 8.874 1.00 0.00 O -HETATM 676 H3T RAN F 1 13.143 -10.489 9.082 1.00 0.00 H +HETATM 645 H5T RAN F 1 6.954 10.097 10.891 1.00 0.00 H +HETATM 646 O5' RAN F 1 7.191 10.850 10.305 1.00 0.00 O +HETATM 647 C5' RAN F 1 7.313 10.297 8.982 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 7.735 11.069 8.280 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 6.276 10.093 8.618 1.00 0.00 H +HETATM 650 C4' RAN F 1 8.018 8.943 8.949 1.00 0.00 C +HETATM 651 H4' RAN F 1 8.110 8.625 10.003 1.00 0.00 H +HETATM 652 O4' RAN F 1 7.314 7.921 8.165 1.00 0.00 O +HETATM 653 C1' RAN F 1 8.192 6.894 7.798 1.00 0.00 C +HETATM 654 H1' RAN F 1 8.049 6.064 8.503 1.00 0.00 H +HETATM 655 N9 RAN F 1 7.846 6.329 6.419 1.00 0.00 N +HETATM 656 C8 RAN F 1 8.330 6.527 5.171 1.00 0.00 C +HETATM 657 H8 RAN F 1 9.172 7.209 4.981 1.00 0.00 H +HETATM 658 N7 RAN F 1 7.876 5.751 4.199 1.00 0.00 N +HETATM 659 C5 RAN F 1 6.986 4.945 4.912 1.00 0.00 C +HETATM 660 C6 RAN F 1 6.108 3.872 4.565 1.00 0.00 C +HETATM 661 N6 RAN F 1 5.941 3.284 3.384 1.00 0.00 N +HETATM 662 H61 RAN F 1 5.265 2.580 3.247 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.446 3.631 2.584 1.00 0.00 H +HETATM 664 N1 RAN F 1 5.189 3.429 5.469 1.00 0.00 N +HETATM 665 C2 RAN F 1 5.313 3.929 6.710 1.00 0.00 C +HETATM 666 H2 RAN F 1 4.629 3.561 7.413 1.00 0.00 H +HETATM 667 N3 RAN F 1 6.047 4.867 7.220 1.00 0.00 N +HETATM 668 C4 RAN F 1 6.850 5.420 6.209 1.00 0.00 C +HETATM 669 C3' RAN F 1 9.347 8.963 8.215 1.00 0.00 C +HETATM 670 H3' RAN F 1 9.123 9.429 7.233 1.00 0.00 H +HETATM 671 C2' RAN F 1 9.628 7.460 7.934 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.258 7.372 6.997 1.00 0.00 H +HETATM 673 O2' RAN F 1 10.320 6.831 9.021 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.538 5.994 8.700 1.00 0.00 H +HETATM 675 O3' RAN F 1 10.356 9.670 8.849 1.00 0.00 O +HETATM 676 H3T RAN F 1 10.319 10.589 8.639 1.00 0.00 H TER 677 RAN F 1 -HETATM 678 H5T RCN G 1 6.753 11.550 14.978 1.00 0.00 H -HETATM 679 O5' RCN G 1 7.618 11.650 14.544 1.00 0.00 O -HETATM 680 C5' RCN G 1 7.715 10.768 13.437 1.00 0.00 C -HETATM 681 H5'1 RCN G 1 8.303 11.152 12.590 1.00 0.00 H -HETATM 682 H5'2 RCN G 1 6.698 10.667 13.081 1.00 0.00 H -HETATM 683 C4' RCN G 1 8.254 9.307 13.849 1.00 0.00 C -HETATM 684 H4' RCN G 1 7.754 8.927 14.744 1.00 0.00 H -HETATM 685 O4' RCN G 1 7.938 8.402 12.753 1.00 0.00 O -HETATM 686 C1' RCN G 1 9.063 7.558 12.547 1.00 0.00 C -HETATM 687 H1' RCN G 1 8.696 6.604 12.811 1.00 0.00 H -HETATM 688 N1 RCN G 1 9.440 7.560 11.106 1.00 0.00 N -HETATM 689 C6 RCN G 1 9.366 6.363 10.471 1.00 0.00 C -HETATM 690 H6 RCN G 1 9.037 5.464 10.978 1.00 0.00 H -HETATM 691 C5 RCN G 1 9.567 6.200 9.166 1.00 0.00 C -HETATM 692 H5 RCN G 1 9.403 5.284 8.733 1.00 0.00 H -HETATM 693 C4 RCN G 1 9.942 7.333 8.415 1.00 0.00 C -HETATM 694 N4 RCN G 1 10.217 7.342 7.147 1.00 0.00 N -HETATM 695 H41 RCN G 1 10.480 8.208 6.660 1.00 0.00 H -HETATM 696 H42 RCN G 1 10.069 6.475 6.661 1.00 0.00 H -HETATM 697 N3 RCN G 1 10.174 8.497 9.008 1.00 0.00 N -HETATM 698 C2 RCN G 1 10.023 8.621 10.334 1.00 0.00 C -HETATM 699 O2 RCN G 1 10.387 9.602 10.912 1.00 0.00 O -HETATM 700 C3' RCN G 1 9.770 9.379 13.968 1.00 0.00 C -HETATM 701 H3' RCN G 1 10.134 10.130 13.253 1.00 0.00 H -HETATM 702 C2' RCN G 1 10.176 7.940 13.538 1.00 0.00 C -HETATM 703 H2'1 RCN G 1 11.138 7.909 13.048 1.00 0.00 H -HETATM 704 O2' RCN G 1 10.209 6.966 14.568 1.00 0.00 O -HETATM 705 HO'2 RCN G 1 10.577 6.137 14.114 1.00 0.00 H -HETATM 706 O3' RCN G 1 10.298 9.811 15.260 1.00 0.00 O -HETATM 707 H3T RCN G 1 11.132 10.239 15.171 1.00 0.00 H +HETATM 678 H5T RCN G 1 -0.107 -16.352 8.345 1.00 0.00 H +HETATM 679 O5' RCN G 1 0.538 -16.857 7.823 1.00 0.00 O +HETATM 680 C5' RCN G 1 1.274 -15.955 7.012 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 1.694 -15.164 7.664 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 0.577 -15.508 6.307 1.00 0.00 H +HETATM 683 C4' RCN G 1 2.399 -16.602 6.303 1.00 0.00 C +HETATM 684 H4' RCN G 1 2.057 -17.532 5.999 1.00 0.00 H +HETATM 685 O4' RCN G 1 2.772 -15.838 5.112 1.00 0.00 O +HETATM 686 C1' RCN G 1 4.183 -15.790 5.229 1.00 0.00 C +HETATM 687 H1' RCN G 1 4.556 -16.773 5.022 1.00 0.00 H +HETATM 688 N1 RCN G 1 4.723 -14.745 4.286 1.00 0.00 N +HETATM 689 C6 RCN G 1 4.424 -13.442 4.533 1.00 0.00 C +HETATM 690 H6 RCN G 1 3.763 -13.029 5.273 1.00 0.00 H +HETATM 691 C5 RCN G 1 4.739 -12.494 3.590 1.00 0.00 C +HETATM 692 H5 RCN G 1 4.488 -11.468 3.715 1.00 0.00 H +HETATM 693 C4 RCN G 1 5.403 -13.018 2.380 1.00 0.00 C +HETATM 694 N4 RCN G 1 5.791 -12.135 1.539 1.00 0.00 N +HETATM 695 H41 RCN G 1 6.059 -12.336 0.599 1.00 0.00 H +HETATM 696 H42 RCN G 1 5.560 -11.164 1.709 1.00 0.00 H +HETATM 697 N3 RCN G 1 5.661 -14.280 2.167 1.00 0.00 N +HETATM 698 C2 RCN G 1 5.340 -15.192 3.139 1.00 0.00 C +HETATM 699 O2 RCN G 1 5.657 -16.385 3.004 1.00 0.00 O +HETATM 700 C3' RCN G 1 3.632 -16.823 7.217 1.00 0.00 C +HETATM 701 H3' RCN G 1 3.314 -16.592 8.245 1.00 0.00 H +HETATM 702 C2' RCN G 1 4.489 -15.655 6.672 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 3.978 -14.701 7.059 1.00 0.00 H +HETATM 704 O2' RCN G 1 5.896 -15.680 6.878 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 6.193 -16.579 7.052 1.00 0.00 H +HETATM 706 O3' RCN G 1 4.136 -18.196 6.946 1.00 0.00 O +HETATM 707 H3T RCN G 1 3.869 -18.509 6.114 1.00 0.00 H TER 708 RCN G 1 -HETATM 709 H5T RGN H 1 9.444 -14.215 -9.789 1.00 0.00 H -HETATM 710 O5' RGN H 1 9.944 -14.075 -8.955 1.00 0.00 O -HETATM 711 C5' RGN H 1 8.938 -13.482 -8.124 1.00 0.00 C -HETATM 712 H5'1 RGN H 1 8.035 -14.059 -8.054 1.00 0.00 H -HETATM 713 H5'2 RGN H 1 8.679 -12.505 -8.524 1.00 0.00 H -HETATM 714 C4' RGN H 1 9.440 -13.360 -6.623 1.00 0.00 C -HETATM 715 H4' RGN H 1 10.320 -12.712 -6.528 1.00 0.00 H -HETATM 716 O4' RGN H 1 8.386 -12.847 -5.840 1.00 0.00 O -HETATM 717 C1' RGN H 1 8.218 -13.561 -4.668 1.00 0.00 C -HETATM 718 H1' RGN H 1 8.795 -13.261 -3.882 1.00 0.00 H -HETATM 719 N9 RGN H 1 6.789 -13.507 -4.224 1.00 0.00 N -HETATM 720 C8 RGN H 1 6.100 -14.536 -3.640 1.00 0.00 C -HETATM 721 H8 RGN H 1 6.406 -15.552 -3.611 1.00 0.00 H -HETATM 722 N7 RGN H 1 4.922 -14.240 -3.094 1.00 0.00 N -HETATM 723 C5 RGN H 1 4.832 -12.837 -3.374 1.00 0.00 C -HETATM 724 C6 RGN H 1 3.812 -11.824 -3.137 1.00 0.00 C -HETATM 725 O6 RGN H 1 2.643 -11.922 -2.782 1.00 0.00 O -HETATM 726 N1 RGN H 1 4.239 -10.550 -3.433 1.00 0.00 N -HETATM 727 H1 RGN H 1 3.587 -9.764 -3.258 1.00 0.00 H -HETATM 728 C2 RGN H 1 5.371 -10.188 -4.002 1.00 0.00 C -HETATM 729 N2 RGN H 1 5.451 -8.966 -4.372 1.00 0.00 N -HETATM 730 H21 RGN H 1 4.751 -8.306 -4.029 1.00 0.00 H -HETATM 731 H22 RGN H 1 6.193 -8.613 -4.991 1.00 0.00 H -HETATM 732 N3 RGN H 1 6.282 -11.094 -4.396 1.00 0.00 N -HETATM 733 C4 RGN H 1 6.033 -12.398 -3.971 1.00 0.00 C -HETATM 734 C3' RGN H 1 9.825 -14.773 -5.984 1.00 0.00 C -HETATM 735 H3' RGN H 1 9.897 -15.515 -6.745 1.00 0.00 H -HETATM 736 C2' RGN H 1 8.538 -14.977 -5.169 1.00 0.00 C -HETATM 737 H2'1 RGN H 1 7.824 -15.261 -5.900 1.00 0.00 H -HETATM 738 O2' RGN H 1 8.562 -16.010 -4.158 1.00 0.00 O -HETATM 739 HO'2 RGN H 1 7.707 -16.117 -3.821 1.00 0.00 H -HETATM 740 O3' RGN H 1 11.008 -14.714 -5.222 1.00 0.00 O -HETATM 741 H3T RGN H 1 11.587 -14.035 -5.573 1.00 0.00 H +HETATM 709 H5T RGN H 1 16.871 -6.115 -1.488 1.00 0.00 H +HETATM 710 O5' RGN H 1 17.031 -5.406 -2.127 1.00 0.00 O +HETATM 711 C5' RGN H 1 16.079 -4.338 -1.889 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 16.100 -4.034 -0.841 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 15.051 -4.734 -2.096 1.00 0.00 H +HETATM 714 C4' RGN H 1 16.321 -3.114 -2.809 1.00 0.00 C +HETATM 715 H4' RGN H 1 15.994 -3.403 -3.810 1.00 0.00 H +HETATM 716 O4' RGN H 1 15.554 -1.989 -2.369 1.00 0.00 O +HETATM 717 C1' RGN H 1 16.494 -0.934 -2.158 1.00 0.00 C +HETATM 718 H1' RGN H 1 16.455 -0.277 -2.966 1.00 0.00 H +HETATM 719 N9 RGN H 1 15.998 -0.128 -0.980 1.00 0.00 N +HETATM 720 C8 RGN H 1 16.704 0.385 0.028 1.00 0.00 C +HETATM 721 H8 RGN H 1 17.726 0.025 0.165 1.00 0.00 H +HETATM 722 N7 RGN H 1 16.164 1.310 0.784 1.00 0.00 N +HETATM 723 C5 RGN H 1 14.857 1.384 0.215 1.00 0.00 C +HETATM 724 C6 RGN H 1 13.718 2.287 0.420 1.00 0.00 C +HETATM 725 O6 RGN H 1 13.640 3.301 1.128 1.00 0.00 O +HETATM 726 N1 RGN H 1 12.635 1.995 -0.366 1.00 0.00 N +HETATM 727 H1 RGN H 1 11.844 2.552 -0.210 1.00 0.00 H +HETATM 728 C2 RGN H 1 12.622 1.088 -1.345 1.00 0.00 C +HETATM 729 N2 RGN H 1 11.602 1.145 -2.096 1.00 0.00 N +HETATM 730 H21 RGN H 1 10.863 1.834 -1.992 1.00 0.00 H +HETATM 731 H22 RGN H 1 11.552 0.493 -2.907 1.00 0.00 H +HETATM 732 N3 RGN H 1 13.742 0.372 -1.725 1.00 0.00 N +HETATM 733 C4 RGN H 1 14.804 0.573 -0.884 1.00 0.00 C +HETATM 734 C3' RGN H 1 17.818 -2.650 -2.985 1.00 0.00 C +HETATM 735 H3' RGN H 1 18.497 -3.444 -2.614 1.00 0.00 H +HETATM 736 C2' RGN H 1 17.849 -1.581 -1.903 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 17.756 -2.105 -0.948 1.00 0.00 H +HETATM 738 O2' RGN H 1 19.036 -0.824 -1.730 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 19.725 -1.340 -1.321 1.00 0.00 H +HETATM 740 O3' RGN H 1 18.135 -2.208 -4.388 1.00 0.00 O +HETATM 741 H3T RGN H 1 18.160 -2.915 -5.003 1.00 0.00 H TER 742 RGN H 1 -HETATM 743 H5T RUN I 1 15.293 5.824 -10.606 1.00 0.00 H -HETATM 744 O5' RUN I 1 15.419 5.962 -9.649 1.00 0.00 O -HETATM 745 C5' RUN I 1 14.610 5.045 -8.932 1.00 0.00 C -HETATM 746 H5'1 RUN I 1 14.520 4.008 -9.387 1.00 0.00 H -HETATM 747 H5'2 RUN I 1 13.584 5.398 -8.911 1.00 0.00 H -HETATM 748 C4' RUN I 1 15.139 4.885 -7.458 1.00 0.00 C -HETATM 749 H4' RUN I 1 15.705 5.789 -7.237 1.00 0.00 H -HETATM 750 O4' RUN I 1 13.996 4.984 -6.598 1.00 0.00 O -HETATM 751 C1' RUN I 1 14.175 4.136 -5.459 1.00 0.00 C -HETATM 752 H1' RUN I 1 14.187 4.867 -4.657 1.00 0.00 H -HETATM 753 N1 RUN I 1 13.098 3.134 -5.164 1.00 0.00 N -HETATM 754 C6 RUN I 1 12.506 3.177 -3.922 1.00 0.00 C -HETATM 755 H6 RUN I 1 12.606 4.038 -3.287 1.00 0.00 H -HETATM 756 C5 RUN I 1 11.770 2.096 -3.489 1.00 0.00 C -HETATM 757 H5 RUN I 1 11.193 2.137 -2.536 1.00 0.00 H -HETATM 758 C4 RUN I 1 11.585 0.955 -4.354 1.00 0.00 C -HETATM 759 O4 RUN I 1 11.096 -0.086 -4.057 1.00 0.00 O -HETATM 760 N3 RUN I 1 12.122 1.049 -5.590 1.00 0.00 N -HETATM 761 H3 RUN I 1 11.784 0.423 -6.294 1.00 0.00 H -HETATM 762 C2 RUN I 1 12.831 2.120 -6.061 1.00 0.00 C -HETATM 763 O2 RUN I 1 13.200 2.073 -7.241 1.00 0.00 O -HETATM 764 C3' RUN I 1 15.963 3.629 -7.173 1.00 0.00 C -HETATM 765 H3' RUN I 1 15.446 2.805 -7.631 1.00 0.00 H -HETATM 766 C2' RUN I 1 15.631 3.591 -5.643 1.00 0.00 C -HETATM 767 H2'1 RUN I 1 15.652 2.573 -5.255 1.00 0.00 H -HETATM 768 O2' RUN I 1 16.447 4.442 -4.834 1.00 0.00 O -HETATM 769 HO'2 RUN I 1 16.266 5.351 -5.120 1.00 0.00 H -HETATM 770 O3' RUN I 1 17.322 3.617 -7.630 1.00 0.00 O -HETATM 771 H3T RUN I 1 17.910 4.175 -7.162 1.00 0.00 H +HETATM 743 H5T RUN I 1 14.787 1.483 8.753 1.00 0.00 H +HETATM 744 O5' RUN I 1 14.800 0.516 8.667 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.276 0.349 7.342 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.143 0.357 6.675 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.630 1.229 7.131 1.00 0.00 H +HETATM 748 C4' RUN I 1 13.395 -0.863 7.070 1.00 0.00 C +HETATM 749 H4' RUN I 1 13.281 -1.539 7.878 1.00 0.00 H +HETATM 750 O4' RUN I 1 12.112 -0.446 6.573 1.00 0.00 O +HETATM 751 C1' RUN I 1 11.568 -1.222 5.522 1.00 0.00 C +HETATM 752 H1' RUN I 1 10.762 -1.738 6.000 1.00 0.00 H +HETATM 753 N1 RUN I 1 11.060 -0.352 4.384 1.00 0.00 N +HETATM 754 C6 RUN I 1 9.834 -0.598 3.917 1.00 0.00 C +HETATM 755 H6 RUN I 1 9.174 -1.370 4.270 1.00 0.00 H +HETATM 756 C5 RUN I 1 9.233 0.208 2.950 1.00 0.00 C +HETATM 757 H5 RUN I 1 8.252 0.070 2.489 1.00 0.00 H +HETATM 758 C4 RUN I 1 9.992 1.294 2.358 1.00 0.00 C +HETATM 759 O4 RUN I 1 9.619 2.006 1.461 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.224 1.524 2.903 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.826 2.073 2.386 1.00 0.00 H +HETATM 762 C2 RUN I 1 11.825 0.691 3.830 1.00 0.00 C +HETATM 763 O2 RUN I 1 13.010 0.894 4.015 1.00 0.00 O +HETATM 764 C3' RUN I 1 13.904 -1.689 5.870 1.00 0.00 C +HETATM 765 H3' RUN I 1 14.218 -0.914 5.170 1.00 0.00 H +HETATM 766 C2' RUN I 1 12.655 -2.290 5.251 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 12.784 -2.599 4.246 1.00 0.00 H +HETATM 768 O2' RUN I 1 12.260 -3.486 6.017 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 12.206 -3.156 6.915 1.00 0.00 H +HETATM 770 O3' RUN I 1 14.961 -2.621 6.036 1.00 0.00 O +HETATM 771 H3T RUN I 1 14.913 -3.243 5.312 1.00 0.00 H TER 772 RUN I 1 ENDMDL MODEL 3 -HETATM 1 H5T RA5 A 1 -9.686 -14.415 1.337 1.00 0.00 H -HETATM 2 O5' RA5 A 1 -9.844 -13.846 2.108 1.00 0.00 O -HETATM 3 C5' RA5 A 1 -10.276 -12.586 1.632 1.00 0.00 C -HETATM 4 H5'1 RA5 A 1 -11.187 -12.795 0.965 1.00 0.00 H -HETATM 5 H5'2 RA5 A 1 -9.456 -12.063 1.078 1.00 0.00 H -HETATM 6 C4' RA5 A 1 -10.542 -11.759 2.899 1.00 0.00 C -HETATM 7 H4' RA5 A 1 -10.783 -12.515 3.679 1.00 0.00 H -HETATM 8 O4' RA5 A 1 -9.390 -10.974 3.232 1.00 0.00 O -HETATM 9 C1' RA5 A 1 -9.729 -9.984 4.205 1.00 0.00 C -HETATM 10 H1' RA5 A 1 -9.448 -10.369 5.173 1.00 0.00 H -HETATM 11 N9 RA5 A 1 -9.094 -8.609 4.096 1.00 0.00 N -HETATM 12 C8 RA5 A 1 -9.240 -7.621 3.140 1.00 0.00 C -HETATM 13 H8 RA5 A 1 -9.795 -7.693 2.260 1.00 0.00 H -HETATM 14 N7 RA5 A 1 -8.589 -6.533 3.416 1.00 0.00 N -HETATM 15 C5 RA5 A 1 -8.014 -6.854 4.685 1.00 0.00 C -HETATM 16 C6 RA5 A 1 -7.157 -6.158 5.559 1.00 0.00 C -HETATM 17 N6 RA5 A 1 -6.581 -4.984 5.347 1.00 0.00 N -HETATM 18 H61 RA5 A 1 -5.843 -4.806 6.001 1.00 0.00 H -HETATM 19 H62 RA5 A 1 -6.679 -4.431 4.487 1.00 0.00 H -HETATM 20 N1 RA5 A 1 -6.852 -6.704 6.705 1.00 0.00 N -HETATM 21 C2 RA5 A 1 -7.218 -7.945 6.923 1.00 0.00 C -HETATM 22 H2 RA5 A 1 -6.755 -8.357 7.820 1.00 0.00 H -HETATM 23 N3 RA5 A 1 -7.980 -8.755 6.161 1.00 0.00 N -HETATM 24 C4 RA5 A 1 -8.376 -8.087 5.074 1.00 0.00 C -HETATM 25 C3' RA5 A 1 -11.620 -10.667 2.880 1.00 0.00 C -HETATM 26 H3' RA5 A 1 -11.434 -10.011 2.014 1.00 0.00 H -HETATM 27 C2' RA5 A 1 -11.240 -10.001 4.213 1.00 0.00 C -HETATM 28 H2'1 RA5 A 1 -11.577 -8.972 4.212 1.00 0.00 H -HETATM 29 O2' RA5 A 1 -11.694 -10.684 5.361 1.00 0.00 O -HETATM 30 HO'2 RA5 A 1 -11.048 -11.455 5.441 1.00 0.00 H -HETATM 31 O3' RA5 A 1 -12.986 -11.055 2.994 1.00 0.00 O -HETATM 32 P RA A 2 -13.985 -11.007 1.686 1.00 0.00 P -HETATM 33 O1P RA A 2 -15.083 -11.949 2.030 1.00 0.00 O -HETATM 34 O2P RA A 2 -13.217 -11.196 0.466 1.00 0.00 O -HETATM 35 O5' RA A 2 -14.617 -9.492 1.763 1.00 0.00 O -HETATM 36 C5' RA A 2 -14.034 -8.276 1.177 1.00 0.00 C -HETATM 37 H5'1 RA A 2 -13.120 -7.950 1.682 1.00 0.00 H -HETATM 38 H5'2 RA A 2 -13.779 -8.423 0.148 1.00 0.00 H -HETATM 39 C4' RA A 2 -15.046 -7.127 1.217 1.00 0.00 C -HETATM 40 H4' RA A 2 -16.049 -7.581 1.048 1.00 0.00 H -HETATM 41 O4' RA A 2 -15.064 -6.395 2.461 1.00 0.00 O -HETATM 42 C1' RA A 2 -15.652 -5.124 2.235 1.00 0.00 C -HETATM 43 H1' RA A 2 -16.522 -5.059 2.947 1.00 0.00 H -HETATM 44 N9 RA A 2 -14.777 -3.984 2.651 1.00 0.00 N -HETATM 45 C8 RA A 2 -13.412 -3.823 2.596 1.00 0.00 C -HETATM 46 H8 RA A 2 -12.780 -4.647 2.205 1.00 0.00 H -HETATM 47 N7 RA A 2 -13.015 -2.637 3.038 1.00 0.00 N -HETATM 48 C5 RA A 2 -14.228 -1.978 3.313 1.00 0.00 C -HETATM 49 C6 RA A 2 -14.587 -0.773 3.874 1.00 0.00 C -HETATM 50 N6 RA A 2 -13.758 0.171 4.055 1.00 0.00 N -HETATM 51 H61 RA A 2 -14.014 1.102 4.377 1.00 0.00 H -HETATM 52 H62 RA A 2 -12.891 0.082 3.584 1.00 0.00 H -HETATM 53 N1 RA A 2 -15.802 -0.462 4.212 1.00 0.00 N -HETATM 54 C2 RA A 2 -16.713 -1.343 3.993 1.00 0.00 C -HETATM 55 H2 RA A 2 -17.699 -1.107 4.416 1.00 0.00 H -HETATM 56 N3 RA A 2 -16.608 -2.583 3.475 1.00 0.00 N -HETATM 57 C4 RA A 2 -15.281 -2.802 3.086 1.00 0.00 C -HETATM 58 C3' RA A 2 -15.093 -6.125 0.065 1.00 0.00 C -HETATM 59 H3' RA A 2 -14.109 -5.680 0.037 1.00 0.00 H -HETATM 60 C2' RA A 2 -16.144 -5.118 0.779 1.00 0.00 C -HETATM 61 H2'1 RA A 2 -15.992 -4.130 0.300 1.00 0.00 H -HETATM 62 O2' RA A 2 -17.572 -5.613 0.864 1.00 0.00 O -HETATM 63 HO'2 RA A 2 -18.088 -5.094 1.468 1.00 0.00 H -HETATM 64 O3' RA A 2 -15.601 -6.745 -1.132 1.00 0.00 O -HETATM 65 P RA A 3 -15.665 -5.966 -2.537 1.00 0.00 P -HETATM 66 O1P RA A 3 -16.582 -4.789 -2.469 1.00 0.00 O -HETATM 67 O2P RA A 3 -16.002 -7.024 -3.576 1.00 0.00 O -HETATM 68 O5' RA A 3 -14.128 -5.363 -2.819 1.00 0.00 O -HETATM 69 C5' RA A 3 -13.740 -4.017 -2.736 1.00 0.00 C -HETATM 70 H5'1 RA A 3 -14.455 -3.461 -2.206 1.00 0.00 H -HETATM 71 H5'2 RA A 3 -13.499 -3.508 -3.658 1.00 0.00 H -HETATM 72 C4' RA A 3 -12.523 -3.968 -1.799 1.00 0.00 C -HETATM 73 H4' RA A 3 -12.628 -4.756 -1.033 1.00 0.00 H -HETATM 74 O4' RA A 3 -11.173 -4.068 -2.370 1.00 0.00 O -HETATM 75 C1' RA A 3 -10.275 -3.617 -1.348 1.00 0.00 C -HETATM 76 H1' RA A 3 -9.718 -4.471 -0.852 1.00 0.00 H -HETATM 77 N9 RA A 3 -9.176 -2.774 -1.946 1.00 0.00 N -HETATM 78 C8 RA A 3 -9.250 -1.442 -2.423 1.00 0.00 C -HETATM 79 H8 RA A 3 -10.197 -0.894 -2.429 1.00 0.00 H -HETATM 80 N7 RA A 3 -8.075 -0.878 -2.594 1.00 0.00 N -HETATM 81 C5 RA A 3 -7.192 -1.946 -2.363 1.00 0.00 C -HETATM 82 C6 RA A 3 -5.758 -2.084 -2.347 1.00 0.00 C -HETATM 83 N6 RA A 3 -4.855 -1.182 -2.704 1.00 0.00 N -HETATM 84 H61 RA A 3 -5.216 -0.241 -2.904 1.00 0.00 H -HETATM 85 H62 RA A 3 -3.889 -1.425 -2.653 1.00 0.00 H -HETATM 86 N1 RA A 3 -5.202 -3.270 -2.035 1.00 0.00 N -HETATM 87 C2 RA A 3 -6.001 -4.229 -1.656 1.00 0.00 C -HETATM 88 H2 RA A 3 -5.536 -5.156 -1.244 1.00 0.00 H -HETATM 89 N3 RA A 3 -7.308 -4.318 -1.675 1.00 0.00 N -HETATM 90 C4 RA A 3 -7.842 -3.081 -1.951 1.00 0.00 C -HETATM 91 C3' RA A 3 -12.406 -2.635 -0.948 1.00 0.00 C -HETATM 92 H3' RA A 3 -12.196 -1.831 -1.625 1.00 0.00 H -HETATM 93 C2' RA A 3 -11.069 -2.835 -0.272 1.00 0.00 C -HETATM 94 H2'1 RA A 3 -10.678 -1.856 -0.007 1.00 0.00 H -HETATM 95 O2' RA A 3 -11.067 -3.796 0.749 1.00 0.00 O -HETATM 96 HO'2 RA A 3 -10.140 -3.932 0.878 1.00 0.00 H -HETATM 97 O3' RA A 3 -13.478 -2.230 -0.126 1.00 0.00 O -HETATM 98 P RC A 4 -13.943 -0.740 -0.162 1.00 0.00 P -HETATM 99 O1P RC A 4 -15.166 -0.705 0.614 1.00 0.00 O -HETATM 100 O2P RC A 4 -14.069 -0.374 -1.592 1.00 0.00 O -HETATM 101 O5' RC A 4 -12.877 0.250 0.543 1.00 0.00 O -HETATM 102 C5' RC A 4 -13.167 1.526 1.127 1.00 0.00 C -HETATM 103 H5'1 RC A 4 -13.851 1.412 1.943 1.00 0.00 H -HETATM 104 H5'2 RC A 4 -13.511 2.104 0.235 1.00 0.00 H -HETATM 105 C4' RC A 4 -11.879 2.158 1.771 1.00 0.00 C -HETATM 106 H4' RC A 4 -11.103 2.129 1.039 1.00 0.00 H -HETATM 107 O4' RC A 4 -11.439 1.316 2.926 1.00 0.00 O -HETATM 108 C1' RC A 4 -11.113 2.124 4.063 1.00 0.00 C -HETATM 109 H1' RC A 4 -11.460 1.600 4.908 1.00 0.00 H -HETATM 110 N1 RC A 4 -9.662 2.355 4.100 1.00 0.00 N -HETATM 111 C6 RC A 4 -8.772 1.949 3.142 1.00 0.00 C -HETATM 112 H6 RC A 4 -9.235 1.559 2.236 1.00 0.00 H -HETATM 113 C5 RC A 4 -7.423 1.943 3.340 1.00 0.00 C -HETATM 114 H5 RC A 4 -6.750 1.605 2.551 1.00 0.00 H -HETATM 115 C4 RC A 4 -7.022 2.426 4.620 1.00 0.00 C -HETATM 116 N4 RC A 4 -5.827 2.391 5.070 1.00 0.00 N -HETATM 117 H41 RC A 4 -5.747 2.686 5.984 1.00 0.00 H -HETATM 118 H42 RC A 4 -5.090 1.949 4.506 1.00 0.00 H -HETATM 119 N3 RC A 4 -7.840 2.896 5.510 1.00 0.00 N -HETATM 120 C2 RC A 4 -9.176 2.886 5.295 1.00 0.00 C -HETATM 121 O2 RC A 4 -9.998 3.295 6.191 1.00 0.00 O -HETATM 122 C3' RC A 4 -12.054 3.609 2.349 1.00 0.00 C -HETATM 123 H3' RC A 4 -11.129 4.211 2.160 1.00 0.00 H -HETATM 124 C2' RC A 4 -12.058 3.308 3.856 1.00 0.00 C -HETATM 125 H2'1 RC A 4 -11.726 4.287 4.389 1.00 0.00 H -HETATM 126 O2' RC A 4 -13.368 2.923 4.307 1.00 0.00 O -HETATM 127 HO'2 RC A 4 -13.743 2.286 3.712 1.00 0.00 H -HETATM 128 O3' RC A 4 -13.164 4.329 1.849 1.00 0.00 O -HETATM 129 P RG A 5 -13.358 5.899 1.882 1.00 0.00 P -HETATM 130 O1P RG A 5 -13.847 6.365 3.232 1.00 0.00 O -HETATM 131 O2P RG A 5 -14.207 6.259 0.739 1.00 0.00 O -HETATM 132 O5' RG A 5 -11.845 6.406 1.614 1.00 0.00 O -HETATM 133 C5' RG A 5 -11.008 6.952 2.685 1.00 0.00 C -HETATM 134 H5'1 RG A 5 -10.784 6.127 3.384 1.00 0.00 H -HETATM 135 H5'2 RG A 5 -11.501 7.778 3.216 1.00 0.00 H -HETATM 136 C4' RG A 5 -9.696 7.633 2.147 1.00 0.00 C -HETATM 137 H4' RG A 5 -9.853 7.867 1.060 1.00 0.00 H -HETATM 138 O4' RG A 5 -8.586 6.767 2.314 1.00 0.00 O -HETATM 139 C1' RG A 5 -7.956 7.081 3.600 1.00 0.00 C -HETATM 140 H1' RG A 5 -8.640 6.660 4.298 1.00 0.00 H -HETATM 141 N9 RG A 5 -6.554 6.649 3.817 1.00 0.00 N -HETATM 142 C8 RG A 5 -5.735 7.075 4.839 1.00 0.00 C -HETATM 143 H8 RG A 5 -6.142 7.667 5.600 1.00 0.00 H -HETATM 144 N7 RG A 5 -4.541 6.508 4.907 1.00 0.00 N -HETATM 145 C5 RG A 5 -4.625 5.503 3.930 1.00 0.00 C -HETATM 146 C6 RG A 5 -3.643 4.524 3.560 1.00 0.00 C -HETATM 147 O6 RG A 5 -2.560 4.265 4.056 1.00 0.00 O -HETATM 148 N1 RG A 5 -4.031 3.717 2.553 1.00 0.00 N -HETATM 149 H1 RG A 5 -3.474 2.850 2.510 1.00 0.00 H -HETATM 150 C2 RG A 5 -5.209 3.878 1.821 1.00 0.00 C -HETATM 151 N2 RG A 5 -5.543 3.085 0.825 1.00 0.00 N -HETATM 152 H21 RG A 5 -4.933 2.296 0.631 1.00 0.00 H -HETATM 153 H22 RG A 5 -6.439 3.213 0.435 1.00 0.00 H -HETATM 154 N3 RG A 5 -6.073 4.853 2.115 1.00 0.00 N -HETATM 155 C4 RG A 5 -5.817 5.635 3.217 1.00 0.00 C -HETATM 156 C3' RG A 5 -9.138 8.951 2.762 1.00 0.00 C -HETATM 157 H3' RG A 5 -8.393 9.217 2.045 1.00 0.00 H -HETATM 158 C2' RG A 5 -8.195 8.526 3.943 1.00 0.00 C -HETATM 159 H2'1 RG A 5 -7.276 9.056 3.834 1.00 0.00 H -HETATM 160 O2' RG A 5 -8.784 8.641 5.241 1.00 0.00 O -HETATM 161 HO'2 RG A 5 -8.111 8.898 5.803 1.00 0.00 H -HETATM 162 O3' RG A 5 -10.064 10.045 2.954 1.00 0.00 O -HETATM 163 P RU A 6 -9.929 11.551 2.413 1.00 0.00 P -HETATM 164 O1P RU A 6 -11.254 12.191 2.491 1.00 0.00 O -HETATM 165 O2P RU A 6 -9.282 11.514 1.114 1.00 0.00 O -HETATM 166 O5' RU A 6 -8.982 12.396 3.469 1.00 0.00 O -HETATM 167 C5' RU A 6 -7.754 12.021 4.012 1.00 0.00 C -HETATM 168 H5'1 RU A 6 -7.846 11.012 4.413 1.00 0.00 H -HETATM 169 H5'2 RU A 6 -7.559 12.605 4.879 1.00 0.00 H -HETATM 170 C4' RU A 6 -6.587 12.020 3.010 1.00 0.00 C -HETATM 171 H4' RU A 6 -6.907 11.915 1.997 1.00 0.00 H -HETATM 172 O4' RU A 6 -5.794 10.853 3.267 1.00 0.00 O -HETATM 173 C1' RU A 6 -4.850 11.190 4.272 1.00 0.00 C -HETATM 174 H1' RU A 6 -5.369 11.035 5.240 1.00 0.00 H -HETATM 175 N1 RU A 6 -3.603 10.349 4.297 1.00 0.00 N -HETATM 176 C6 RU A 6 -2.876 10.264 3.126 1.00 0.00 C -HETATM 177 H6 RU A 6 -3.205 10.949 2.348 1.00 0.00 H -HETATM 178 C5 RU A 6 -1.738 9.516 3.114 1.00 0.00 C -HETATM 179 H5 RU A 6 -1.045 9.494 2.312 1.00 0.00 H -HETATM 180 C4 RU A 6 -1.227 8.910 4.303 1.00 0.00 C -HETATM 181 O4 RU A 6 -0.102 8.430 4.482 1.00 0.00 O -HETATM 182 N3 RU A 6 -2.102 8.902 5.368 1.00 0.00 N -HETATM 183 H3 RU A 6 -1.921 8.356 6.150 1.00 0.00 H -HETATM 184 C2 RU A 6 -3.270 9.610 5.461 1.00 0.00 C -HETATM 185 O2 RU A 6 -3.889 9.731 6.520 1.00 0.00 O -HETATM 186 C3' RU A 6 -5.598 13.238 3.058 1.00 0.00 C -HETATM 187 H3' RU A 6 -5.032 13.125 2.172 1.00 0.00 H -HETATM 188 C2' RU A 6 -4.710 12.782 4.265 1.00 0.00 C -HETATM 189 H2'1 RU A 6 -3.680 13.066 3.996 1.00 0.00 H -HETATM 190 O2' RU A 6 -5.114 13.195 5.585 1.00 0.00 O -HETATM 191 HO'2 RU A 6 -6.049 13.061 5.704 1.00 0.00 H -HETATM 192 O3' RU A 6 -6.113 14.578 3.135 1.00 0.00 O -HETATM 193 P RA A 7 -5.207 15.935 2.835 1.00 0.00 P -HETATM 194 O1P RA A 7 -4.605 16.448 4.091 1.00 0.00 O -HETATM 195 O2P RA A 7 -6.036 16.919 2.151 1.00 0.00 O -HETATM 196 O5' RA A 7 -4.088 15.522 1.714 1.00 0.00 O -HETATM 197 C5' RA A 7 -2.695 15.150 2.101 1.00 0.00 C -HETATM 198 H5'1 RA A 7 -2.766 14.497 2.957 1.00 0.00 H -HETATM 199 H5'2 RA A 7 -2.198 16.095 2.347 1.00 0.00 H -HETATM 200 C4' RA A 7 -1.938 14.295 1.055 1.00 0.00 C -HETATM 201 H4' RA A 7 -0.968 14.291 1.520 1.00 0.00 H -HETATM 202 O4' RA A 7 -2.318 12.925 1.085 1.00 0.00 O -HETATM 203 C1' RA A 7 -1.847 12.301 -0.147 1.00 0.00 C -HETATM 204 H1' RA A 7 -0.724 12.345 -0.149 1.00 0.00 H -HETATM 205 N9 RA A 7 -2.256 10.924 -0.415 1.00 0.00 N -HETATM 206 C8 RA A 7 -1.411 9.893 -0.649 1.00 0.00 C -HETATM 207 H8 RA A 7 -0.305 10.100 -0.748 1.00 0.00 H -HETATM 208 N7 RA A 7 -1.907 8.718 -0.862 1.00 0.00 N -HETATM 209 C5 RA A 7 -3.235 8.984 -0.526 1.00 0.00 C -HETATM 210 C6 RA A 7 -4.368 8.181 -0.316 1.00 0.00 C -HETATM 211 N6 RA A 7 -4.508 6.882 -0.550 1.00 0.00 N -HETATM 212 H61 RA A 7 -5.395 6.420 -0.370 1.00 0.00 H -HETATM 213 H62 RA A 7 -3.705 6.267 -0.621 1.00 0.00 H -HETATM 214 N1 RA A 7 -5.573 8.747 -0.143 1.00 0.00 N -HETATM 215 C2 RA A 7 -5.631 10.080 0.073 1.00 0.00 C -HETATM 216 H2 RA A 7 -6.585 10.509 0.288 1.00 0.00 H -HETATM 217 N3 RA A 7 -4.624 10.947 -0.072 1.00 0.00 N -HETATM 218 C4 RA A 7 -3.474 10.344 -0.395 1.00 0.00 C -HETATM 219 C3' RA A 7 -1.872 14.649 -0.431 1.00 0.00 C -HETATM 220 H3' RA A 7 -2.626 15.439 -0.624 1.00 0.00 H -HETATM 221 C2' RA A 7 -2.140 13.335 -1.194 1.00 0.00 C -HETATM 222 H2'1 RA A 7 -3.176 13.278 -1.528 1.00 0.00 H -HETATM 223 O2' RA A 7 -1.314 13.142 -2.343 1.00 0.00 O -HETATM 224 HO'2 RA A 7 -1.484 12.299 -2.753 1.00 0.00 H -HETATM 225 O3' RA A 7 -0.485 15.106 -0.601 1.00 0.00 O -HETATM 226 P RA3 A 8 -0.036 16.490 -1.325 1.00 0.00 P -HETATM 227 O1P RA3 A 8 0.914 17.163 -0.435 1.00 0.00 O -HETATM 228 O2P RA3 A 8 -1.255 17.188 -1.785 1.00 0.00 O -HETATM 229 O5' RA3 A 8 0.790 16.021 -2.640 1.00 0.00 O -HETATM 230 C5' RA3 A 8 1.638 14.884 -2.577 1.00 0.00 C -HETATM 231 H5'1 RA3 A 8 1.061 13.966 -2.796 1.00 0.00 H -HETATM 232 H5'2 RA3 A 8 2.091 14.769 -1.575 1.00 0.00 H -HETATM 233 C4' RA3 A 8 2.774 14.992 -3.580 1.00 0.00 C -HETATM 234 H4' RA3 A 8 3.237 15.970 -3.408 1.00 0.00 H -HETATM 235 O4' RA3 A 8 3.732 13.936 -3.349 1.00 0.00 O -HETATM 236 C1' RA3 A 8 3.341 12.883 -4.193 1.00 0.00 C -HETATM 237 H1' RA3 A 8 4.271 12.511 -4.622 1.00 0.00 H -HETATM 238 N9 RA3 A 8 2.805 11.679 -3.497 1.00 0.00 N -HETATM 239 C8 RA3 A 8 1.486 11.274 -3.337 1.00 0.00 C -HETATM 240 H8 RA3 A 8 0.592 11.865 -3.486 1.00 0.00 H -HETATM 241 N7 RA3 A 8 1.415 10.156 -2.682 1.00 0.00 N -HETATM 242 C5 RA3 A 8 2.728 9.780 -2.475 1.00 0.00 C -HETATM 243 C6 RA3 A 8 3.275 8.814 -1.587 1.00 0.00 C -HETATM 244 N6 RA3 A 8 2.556 7.907 -0.984 1.00 0.00 N -HETATM 245 H61 RA3 A 8 3.024 7.107 -0.592 1.00 0.00 H -HETATM 246 H62 RA3 A 8 1.589 7.789 -1.224 1.00 0.00 H -HETATM 247 N1 RA3 A 8 4.574 8.810 -1.456 1.00 0.00 N -HETATM 248 C2 RA3 A 8 5.345 9.711 -2.038 1.00 0.00 C -HETATM 249 H2 RA3 A 8 6.439 9.512 -1.995 1.00 0.00 H -HETATM 250 N3 RA3 A 8 4.964 10.675 -2.872 1.00 0.00 N -HETATM 251 C4 RA3 A 8 3.628 10.636 -3.041 1.00 0.00 C -HETATM 252 C3' RA3 A 8 2.243 14.929 -5.067 1.00 0.00 C -HETATM 253 H3' RA3 A 8 1.171 15.138 -5.042 1.00 0.00 H -HETATM 254 C2' RA3 A 8 2.538 13.377 -5.383 1.00 0.00 C -HETATM 255 H2'1 RA3 A 8 1.597 12.759 -5.489 1.00 0.00 H -HETATM 256 O2' RA3 A 8 3.335 13.257 -6.578 1.00 0.00 O -HETATM 257 HO'2 RA3 A 8 2.900 12.762 -7.212 1.00 0.00 H -HETATM 258 O3' RA3 A 8 2.826 15.920 -5.860 1.00 0.00 O -HETATM 259 H3T RA3 A 8 3.644 16.164 -5.430 1.00 0.00 H +HETATM 1 H5T RA5 A 1 -12.650 -12.146 -4.035 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -12.964 -11.906 -3.172 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -13.328 -10.495 -3.080 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -14.299 -10.549 -3.437 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -12.843 -9.830 -3.797 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -13.236 -9.888 -1.678 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -13.730 -10.602 -0.994 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -11.875 -9.790 -1.213 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -11.811 -9.041 -0.002 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -11.779 -9.684 0.851 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -10.672 -8.022 0.015 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -10.624 -6.707 -0.431 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -11.321 -6.212 -1.131 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -9.594 -6.103 0.004 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.809 -7.034 0.654 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.573 -7.062 1.359 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.779 -6.046 1.521 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.839 -6.231 1.858 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.913 -5.212 1.016 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -7.071 -8.226 1.751 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -7.807 -9.293 1.554 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -7.261 -10.186 1.859 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -9.038 -9.488 1.012 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -9.435 -8.285 0.562 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -13.902 -8.547 -1.433 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -13.579 -7.809 -2.172 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -13.228 -8.379 -0.011 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -13.126 -7.325 0.130 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -13.979 -9.053 1.105 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -13.430 -8.969 1.904 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -15.336 -8.690 -1.385 1.00 0.00 O +HETATM 32 P RA A 2 -16.369 -8.403 -2.628 1.00 0.00 P +HETATM 33 O1P RA A 2 -17.642 -9.007 -2.298 1.00 0.00 O +HETATM 34 O2P RA A 2 -15.698 -8.748 -3.897 1.00 0.00 O +HETATM 35 O5' RA A 2 -16.694 -6.757 -2.561 1.00 0.00 O +HETATM 36 C5' RA A 2 -15.823 -5.816 -3.226 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -15.406 -6.258 -4.085 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -15.018 -5.507 -2.493 1.00 0.00 H +HETATM 39 C4' RA A 2 -16.678 -4.585 -3.620 1.00 0.00 C +HETATM 40 H4' RA A 2 -17.575 -4.875 -4.044 1.00 0.00 H +HETATM 41 O4' RA A 2 -17.026 -3.835 -2.462 1.00 0.00 O +HETATM 42 C1' RA A 2 -17.357 -2.552 -2.918 1.00 0.00 C +HETATM 43 H1' RA A 2 -18.399 -2.352 -2.937 1.00 0.00 H +HETATM 44 N9 RA A 2 -16.879 -1.649 -1.814 1.00 0.00 N +HETATM 45 C8 RA A 2 -16.358 -2.024 -0.567 1.00 0.00 C +HETATM 46 H8 RA A 2 -16.186 -3.038 -0.324 1.00 0.00 H +HETATM 47 N7 RA A 2 -16.090 -0.980 0.177 1.00 0.00 N +HETATM 48 C5 RA A 2 -16.381 0.173 -0.627 1.00 0.00 C +HETATM 49 C6 RA A 2 -16.312 1.553 -0.504 1.00 0.00 C +HETATM 50 N6 RA A 2 -15.815 2.144 0.572 1.00 0.00 N +HETATM 51 H61 RA A 2 -15.421 3.050 0.399 1.00 0.00 H +HETATM 52 H62 RA A 2 -15.243 1.539 1.161 1.00 0.00 H +HETATM 53 N1 RA A 2 -16.850 2.431 -1.429 1.00 0.00 N +HETATM 54 C2 RA A 2 -17.278 1.820 -2.486 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.766 2.351 -3.254 1.00 0.00 H +HETATM 56 N3 RA A 2 -17.482 0.548 -2.715 1.00 0.00 N +HETATM 57 C4 RA A 2 -16.894 -0.254 -1.810 1.00 0.00 C +HETATM 58 C3' RA A 2 -16.093 -3.636 -4.667 1.00 0.00 C +HETATM 59 H3' RA A 2 -15.046 -3.525 -4.472 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.979 -2.390 -4.377 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.369 -1.470 -4.527 1.00 0.00 H +HETATM 62 O2' RA A 2 -18.213 -2.303 -5.100 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -19.010 -2.339 -4.514 1.00 0.00 H +HETATM 64 O3' RA A 2 -16.176 -4.191 -5.984 1.00 0.00 O +HETATM 65 P RA A 3 -15.656 -3.428 -7.310 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.312 -2.137 -7.540 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.884 -4.384 -8.456 1.00 0.00 O +HETATM 68 O5' RA A 3 -14.039 -3.236 -7.233 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.438 -2.262 -6.380 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -14.084 -2.116 -5.428 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.328 -1.340 -6.946 1.00 0.00 H +HETATM 72 C4' RA A 3 -12.118 -2.776 -5.888 1.00 0.00 C +HETATM 73 H4' RA A 3 -12.226 -3.865 -5.910 1.00 0.00 H +HETATM 74 O4' RA A 3 -11.005 -2.487 -6.791 1.00 0.00 O +HETATM 75 C1' RA A 3 -9.862 -2.457 -5.989 1.00 0.00 C +HETATM 76 H1' RA A 3 -9.175 -3.147 -6.489 1.00 0.00 H +HETATM 77 N9 RA A 3 -9.122 -1.122 -5.959 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.176 -0.088 -5.070 1.00 0.00 C +HETATM 79 H8 RA A 3 -9.839 0.025 -4.202 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.299 0.848 -5.288 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.514 0.302 -6.324 1.00 0.00 C +HETATM 82 C6 RA A 3 -6.226 0.602 -6.845 1.00 0.00 C +HETATM 83 N6 RA A 3 -5.470 1.624 -6.606 1.00 0.00 N +HETATM 84 H61 RA A 3 -4.524 1.448 -6.816 1.00 0.00 H +HETATM 85 H62 RA A 3 -5.725 2.073 -5.733 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.621 -0.165 -7.784 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.280 -1.303 -8.085 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.735 -1.945 -8.754 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.494 -1.718 -7.713 1.00 0.00 N +HETATM 90 C4 RA A 3 -8.043 -0.843 -6.795 1.00 0.00 C +HETATM 91 C3' RA A 3 -11.572 -2.402 -4.460 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.482 -1.365 -4.559 1.00 0.00 H +HETATM 93 C2' RA A 3 -10.190 -2.958 -4.618 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -9.584 -2.529 -3.816 1.00 0.00 H +HETATM 95 O2' RA A 3 -10.078 -4.396 -4.591 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -9.607 -4.722 -5.402 1.00 0.00 H +HETATM 97 O3' RA A 3 -12.283 -2.863 -3.311 1.00 0.00 O +HETATM 98 P RC A 4 -13.194 -1.852 -2.425 1.00 0.00 P +HETATM 99 O1P RC A 4 -13.823 -2.790 -1.457 1.00 0.00 O +HETATM 100 O2P RC A 4 -14.016 -1.091 -3.377 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.252 -0.833 -1.699 1.00 0.00 O +HETATM 102 C5' RC A 4 -12.791 0.081 -0.746 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.364 -0.548 0.004 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.576 0.763 -1.196 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.764 0.913 0.076 1.00 0.00 C +HETATM 106 H4' RC A 4 -10.986 1.257 -0.671 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.165 -0.060 0.997 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.617 0.209 2.321 1.00 0.00 C +HETATM 109 H1' RC A 4 -12.136 -0.636 2.767 1.00 0.00 H +HETATM 110 N1 RC A 4 -10.405 0.405 3.135 1.00 0.00 N +HETATM 111 C6 RC A 4 -9.166 0.744 2.529 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.137 1.078 1.544 1.00 0.00 H +HETATM 113 C5 RC A 4 -8.009 0.485 3.155 1.00 0.00 C +HETATM 114 H5 RC A 4 -7.108 0.656 2.599 1.00 0.00 H +HETATM 115 C4 RC A 4 -8.042 0.025 4.450 1.00 0.00 C +HETATM 116 N4 RC A 4 -6.966 -0.356 5.029 1.00 0.00 N +HETATM 117 H41 RC A 4 -7.016 -0.723 5.922 1.00 0.00 H +HETATM 118 H42 RC A 4 -6.131 -0.675 4.485 1.00 0.00 H +HETATM 119 N3 RC A 4 -9.205 -0.161 5.121 1.00 0.00 N +HETATM 120 C2 RC A 4 -10.370 -0.010 4.483 1.00 0.00 C +HETATM 121 O2 RC A 4 -11.418 -0.435 5.045 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.077 2.163 1.056 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.189 2.742 1.304 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.538 1.428 2.294 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -12.377 2.082 3.179 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.798 0.887 2.186 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -13.936 0.691 1.261 1.00 0.00 H +HETATM 128 O3' RC A 4 -13.053 3.136 0.600 1.00 0.00 O +HETATM 129 P RG A 5 -13.507 4.503 1.347 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.338 4.337 2.809 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.863 4.791 0.825 1.00 0.00 O +HETATM 132 O5' RG A 5 -12.514 5.754 0.881 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.268 6.025 1.576 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.643 6.689 1.013 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -10.692 5.096 1.709 1.00 0.00 H +HETATM 136 C4' RG A 5 -11.389 6.716 2.950 1.00 0.00 C +HETATM 137 H4' RG A 5 -12.370 6.579 3.296 1.00 0.00 H +HETATM 138 O4' RG A 5 -10.541 6.120 3.927 1.00 0.00 O +HETATM 139 C1' RG A 5 -10.343 6.953 5.090 1.00 0.00 C +HETATM 140 H1' RG A 5 -10.813 6.606 6.023 1.00 0.00 H +HETATM 141 N9 RG A 5 -8.881 7.160 5.466 1.00 0.00 N +HETATM 142 C8 RG A 5 -8.166 6.322 6.269 1.00 0.00 C +HETATM 143 H8 RG A 5 -8.490 5.348 6.617 1.00 0.00 H +HETATM 144 N7 RG A 5 -7.060 6.792 6.753 1.00 0.00 N +HETATM 145 C5 RG A 5 -7.027 8.077 6.196 1.00 0.00 C +HETATM 146 C6 RG A 5 -6.050 9.186 6.425 1.00 0.00 C +HETATM 147 O6 RG A 5 -5.211 9.380 7.279 1.00 0.00 O +HETATM 148 N1 RG A 5 -6.296 10.208 5.515 1.00 0.00 N +HETATM 149 H1 RG A 5 -5.580 10.857 5.498 1.00 0.00 H +HETATM 150 C2 RG A 5 -7.439 10.377 4.833 1.00 0.00 C +HETATM 151 N2 RG A 5 -7.618 11.520 4.337 1.00 0.00 N +HETATM 152 H21 RG A 5 -6.745 12.018 4.114 1.00 0.00 H +HETATM 153 H22 RG A 5 -8.340 11.613 3.578 1.00 0.00 H +HETATM 154 N3 RG A 5 -8.431 9.523 4.859 1.00 0.00 N +HETATM 155 C4 RG A 5 -8.144 8.325 5.453 1.00 0.00 C +HETATM 156 C3' RG A 5 -11.019 8.199 3.087 1.00 0.00 C +HETATM 157 H3' RG A 5 -9.907 8.300 2.846 1.00 0.00 H +HETATM 158 C2' RG A 5 -11.138 8.284 4.653 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -10.697 9.172 5.017 1.00 0.00 H +HETATM 160 O2' RG A 5 -12.387 8.237 5.304 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -12.903 9.048 5.182 1.00 0.00 H +HETATM 162 O3' RG A 5 -11.793 9.224 2.415 1.00 0.00 O +HETATM 163 P RU A 6 -11.196 10.679 2.012 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.769 11.758 2.911 1.00 0.00 O +HETATM 165 O2P RU A 6 -11.527 10.787 0.575 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.519 10.767 2.106 1.00 0.00 O +HETATM 167 C5' RU A 6 -8.713 10.246 1.033 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -9.101 10.760 0.151 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -9.031 9.236 0.880 1.00 0.00 H +HETATM 170 C4' RU A 6 -7.138 10.268 1.149 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.917 9.866 0.153 1.00 0.00 H +HETATM 172 O4' RU A 6 -6.602 9.204 2.032 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.269 9.510 2.406 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.116 9.334 3.504 1.00 0.00 H +HETATM 175 N1 RU A 6 -4.272 8.661 1.720 1.00 0.00 N +HETATM 176 C6 RU A 6 -3.929 8.911 0.391 1.00 0.00 C +HETATM 177 H6 RU A 6 -4.307 9.796 -0.068 1.00 0.00 H +HETATM 178 C5 RU A 6 -3.234 8.004 -0.298 1.00 0.00 C +HETATM 179 H5 RU A 6 -2.956 8.056 -1.349 1.00 0.00 H +HETATM 180 C4 RU A 6 -2.774 6.806 0.355 1.00 0.00 C +HETATM 181 O4 RU A 6 -2.104 5.927 -0.221 1.00 0.00 O +HETATM 182 N3 RU A 6 -3.030 6.681 1.691 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.669 5.924 2.204 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.743 7.537 2.369 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.945 7.332 3.544 1.00 0.00 O +HETATM 186 C3' RU A 6 -6.185 11.490 1.313 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.788 11.560 0.324 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.984 10.995 2.161 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -4.085 11.118 1.666 1.00 0.00 H +HETATM 190 O2' RU A 6 -4.895 11.594 3.398 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -4.772 10.983 4.137 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.715 12.760 1.765 1.00 0.00 O +HETATM 193 P RA A 7 -6.147 14.138 1.188 1.00 0.00 P +HETATM 194 O1P RA A 7 -6.756 15.229 2.006 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.368 14.153 -0.273 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.587 14.275 1.554 1.00 0.00 O +HETATM 197 C5' RA A 7 -3.527 14.035 0.631 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -3.587 14.984 0.007 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -3.754 13.092 0.049 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.169 13.967 1.278 1.00 0.00 C +HETATM 201 H4' RA A 7 -2.203 14.585 2.204 1.00 0.00 H +HETATM 202 O4' RA A 7 -1.874 12.661 1.704 1.00 0.00 O +HETATM 203 C1' RA A 7 -0.458 12.513 1.857 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.374 12.565 2.922 1.00 0.00 H +HETATM 205 N9 RA A 7 0.016 11.199 1.344 1.00 0.00 N +HETATM 206 C8 RA A 7 0.687 10.808 0.186 1.00 0.00 C +HETATM 207 H8 RA A 7 0.963 11.558 -0.601 1.00 0.00 H +HETATM 208 N7 RA A 7 0.891 9.513 0.090 1.00 0.00 N +HETATM 209 C5 RA A 7 0.517 9.028 1.353 1.00 0.00 C +HETATM 210 C6 RA A 7 0.441 7.767 1.952 1.00 0.00 C +HETATM 211 N6 RA A 7 0.863 6.637 1.397 1.00 0.00 N +HETATM 212 H61 RA A 7 0.521 5.750 1.718 1.00 0.00 H +HETATM 213 H62 RA A 7 1.132 6.685 0.463 1.00 0.00 H +HETATM 214 N1 RA A 7 -0.180 7.596 3.156 1.00 0.00 N +HETATM 215 C2 RA A 7 -0.630 8.656 3.790 1.00 0.00 C +HETATM 216 H2 RA A 7 -1.044 8.520 4.749 1.00 0.00 H +HETATM 217 N3 RA A 7 -0.556 9.948 3.385 1.00 0.00 N +HETATM 218 C4 RA A 7 0.016 10.065 2.139 1.00 0.00 C +HETATM 219 C3' RA A 7 -0.929 14.252 0.333 1.00 0.00 C +HETATM 220 H3' RA A 7 -0.948 13.536 -0.465 1.00 0.00 H +HETATM 221 C2' RA A 7 0.187 13.820 1.301 1.00 0.00 C +HETATM 222 H2'1 RA A 7 1.115 13.530 0.696 1.00 0.00 H +HETATM 223 O2' RA A 7 0.538 14.569 2.496 1.00 0.00 O +HETATM 224 HO'2 RA A 7 0.256 14.083 3.268 1.00 0.00 H +HETATM 225 O3' RA A 7 -0.846 15.565 -0.187 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.089 16.058 -1.451 1.00 0.00 P +HETATM 227 O1P RA3 A 8 1.097 16.770 -0.941 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -0.995 16.912 -2.298 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.355 14.755 -2.277 1.00 0.00 O +HETATM 230 C5' RA3 A 8 -0.456 14.176 -3.305 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 -0.757 14.967 -4.012 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 -1.347 13.706 -2.864 1.00 0.00 H +HETATM 233 C4' RA3 A 8 0.353 13.152 -4.109 1.00 0.00 C +HETATM 234 H4' RA3 A 8 1.294 13.559 -4.495 1.00 0.00 H +HETATM 235 O4' RA3 A 8 0.619 12.059 -3.258 1.00 0.00 O +HETATM 236 C1' RA3 A 8 0.892 10.920 -4.129 1.00 0.00 C +HETATM 237 H1' RA3 A 8 1.930 10.617 -4.229 1.00 0.00 H +HETATM 238 N9 RA3 A 8 0.390 9.738 -3.486 1.00 0.00 N +HETATM 239 C8 RA3 A 8 -0.919 9.275 -3.408 1.00 0.00 C +HETATM 240 H8 RA3 A 8 -1.734 9.775 -3.859 1.00 0.00 H +HETATM 241 N7 RA3 A 8 -1.075 8.095 -2.879 1.00 0.00 N +HETATM 242 C5 RA3 A 8 0.229 7.760 -2.563 1.00 0.00 C +HETATM 243 C6 RA3 A 8 0.834 6.586 -1.997 1.00 0.00 C +HETATM 244 N6 RA3 A 8 0.140 5.443 -1.667 1.00 0.00 N +HETATM 245 H61 RA3 A 8 0.690 4.640 -1.366 1.00 0.00 H +HETATM 246 H62 RA3 A 8 -0.901 5.411 -1.564 1.00 0.00 H +HETATM 247 N1 RA3 A 8 2.171 6.634 -1.754 1.00 0.00 N +HETATM 248 C2 RA3 A 8 2.915 7.636 -2.160 1.00 0.00 C +HETATM 249 H2 RA3 A 8 3.972 7.489 -2.046 1.00 0.00 H +HETATM 250 N3 RA3 A 8 2.539 8.735 -2.783 1.00 0.00 N +HETATM 251 C4 RA3 A 8 1.132 8.755 -2.887 1.00 0.00 C +HETATM 252 C3' RA3 A 8 -0.566 12.537 -5.193 1.00 0.00 C +HETATM 253 H3' RA3 A 8 -1.520 12.210 -4.770 1.00 0.00 H +HETATM 254 C2' RA3 A 8 0.307 11.296 -5.533 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 -0.209 10.417 -5.937 1.00 0.00 H +HETATM 256 O2' RA3 A 8 1.514 11.543 -6.342 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 1.982 10.706 -6.512 1.00 0.00 H +HETATM 258 O3' RA3 A 8 -0.862 13.524 -6.112 1.00 0.00 O +HETATM 259 H3T RA3 A 8 -1.099 13.160 -6.978 1.00 0.00 H TER 260 RA3 A 8 -HETATM 261 H5T RA5 B 1 -1.315 -9.974 -14.183 1.00 0.00 H -HETATM 262 O5' RA5 B 1 -1.366 -9.409 -14.965 1.00 0.00 O -HETATM 263 C5' RA5 B 1 -1.763 -8.146 -14.416 1.00 0.00 C -HETATM 264 H5'1 RA5 B 1 -2.119 -7.465 -15.231 1.00 0.00 H -HETATM 265 H5'2 RA5 B 1 -0.873 -7.732 -13.979 1.00 0.00 H -HETATM 266 C4' RA5 B 1 -2.905 -8.343 -13.392 1.00 0.00 C -HETATM 267 H4' RA5 B 1 -3.438 -9.277 -13.614 1.00 0.00 H -HETATM 268 O4' RA5 B 1 -2.444 -8.456 -12.027 1.00 0.00 O -HETATM 269 C1' RA5 B 1 -3.442 -7.850 -11.255 1.00 0.00 C -HETATM 270 H1' RA5 B 1 -3.743 -8.527 -10.434 1.00 0.00 H -HETATM 271 N9 RA5 B 1 -2.823 -6.632 -10.626 1.00 0.00 N -HETATM 272 C8 RA5 B 1 -3.064 -5.304 -10.788 1.00 0.00 C -HETATM 273 H8 RA5 B 1 -3.463 -4.875 -11.675 1.00 0.00 H -HETATM 274 N7 RA5 B 1 -2.595 -4.564 -9.870 1.00 0.00 N -HETATM 275 C5 RA5 B 1 -2.045 -5.441 -8.961 1.00 0.00 C -HETATM 276 C6 RA5 B 1 -1.505 -5.360 -7.676 1.00 0.00 C -HETATM 277 N6 RA5 B 1 -1.432 -4.354 -6.830 1.00 0.00 N -HETATM 278 H61 RA5 B 1 -1.005 -4.618 -5.965 1.00 0.00 H -HETATM 279 H62 RA5 B 1 -1.741 -3.459 -7.042 1.00 0.00 H -HETATM 280 N1 RA5 B 1 -1.019 -6.459 -7.117 1.00 0.00 N -HETATM 281 C2 RA5 B 1 -1.135 -7.614 -7.739 1.00 0.00 C -HETATM 282 H2 RA5 B 1 -0.617 -8.394 -7.249 1.00 0.00 H -HETATM 283 N3 RA5 B 1 -1.677 -7.862 -8.910 1.00 0.00 N -HETATM 284 C4 RA5 B 1 -2.163 -6.709 -9.437 1.00 0.00 C -HETATM 285 C3' RA5 B 1 -3.931 -7.217 -13.429 1.00 0.00 C -HETATM 286 H3' RA5 B 1 -3.396 -6.271 -13.291 1.00 0.00 H -HETATM 287 C2' RA5 B 1 -4.621 -7.567 -12.123 1.00 0.00 C -HETATM 288 H2'1 RA5 B 1 -5.185 -6.710 -11.856 1.00 0.00 H -HETATM 289 O2' RA5 B 1 -5.405 -8.746 -12.173 1.00 0.00 O -HETATM 290 HO'2 RA5 B 1 -5.865 -8.814 -11.355 1.00 0.00 H -HETATM 291 O3' RA5 B 1 -4.782 -7.280 -14.594 1.00 0.00 O -HETATM 292 P RA B 2 -4.933 -6.119 -15.722 1.00 0.00 P -HETATM 293 O1P RA B 2 -5.840 -6.586 -16.823 1.00 0.00 O -HETATM 294 O2P RA B 2 -3.563 -5.826 -16.223 1.00 0.00 O -HETATM 295 O5' RA B 2 -5.559 -4.802 -15.025 1.00 0.00 O -HETATM 296 C5' RA B 2 -4.939 -3.477 -15.119 1.00 0.00 C -HETATM 297 H5'1 RA B 2 -5.077 -3.218 -16.211 1.00 0.00 H -HETATM 298 H5'2 RA B 2 -3.874 -3.578 -14.732 1.00 0.00 H -HETATM 299 C4' RA B 2 -5.613 -2.473 -14.126 1.00 0.00 C -HETATM 300 H4' RA B 2 -6.656 -2.626 -14.209 1.00 0.00 H -HETATM 301 O4' RA B 2 -5.231 -2.725 -12.800 1.00 0.00 O -HETATM 302 C1' RA B 2 -5.574 -1.554 -12.009 1.00 0.00 C -HETATM 303 H1' RA B 2 -6.451 -1.775 -11.400 1.00 0.00 H -HETATM 304 N9 RA B 2 -4.305 -1.385 -11.217 1.00 0.00 N -HETATM 305 C8 RA B 2 -3.091 -0.810 -11.553 1.00 0.00 C -HETATM 306 H8 RA B 2 -2.891 -0.504 -12.592 1.00 0.00 H -HETATM 307 N7 RA B 2 -2.213 -0.767 -10.611 1.00 0.00 N -HETATM 308 C5 RA B 2 -2.905 -1.303 -9.511 1.00 0.00 C -HETATM 309 C6 RA B 2 -2.629 -1.489 -8.120 1.00 0.00 C -HETATM 310 N6 RA B 2 -1.521 -1.167 -7.468 1.00 0.00 N -HETATM 311 H61 RA B 2 -1.573 -1.236 -6.463 1.00 0.00 H -HETATM 312 H62 RA B 2 -0.744 -0.741 -8.003 1.00 0.00 H -HETATM 313 N1 RA B 2 -3.655 -1.987 -7.376 1.00 0.00 N -HETATM 314 C2 RA B 2 -4.759 -2.365 -7.894 1.00 0.00 C -HETATM 315 H2 RA B 2 -5.484 -2.712 -7.137 1.00 0.00 H -HETATM 316 N3 RA B 2 -5.124 -2.192 -9.135 1.00 0.00 N -HETATM 317 C4 RA B 2 -4.149 -1.722 -9.947 1.00 0.00 C -HETATM 318 C3' RA B 2 -5.316 -0.991 -14.342 1.00 0.00 C -HETATM 319 H3' RA B 2 -4.188 -0.850 -14.408 1.00 0.00 H -HETATM 320 C2' RA B 2 -5.890 -0.402 -12.998 1.00 0.00 C -HETATM 321 H2'1 RA B 2 -5.408 0.494 -12.663 1.00 0.00 H -HETATM 322 O2' RA B 2 -7.334 -0.318 -12.997 1.00 0.00 O -HETATM 323 HO'2 RA B 2 -7.705 -0.324 -12.080 1.00 0.00 H -HETATM 324 O3' RA B 2 -5.866 -0.425 -15.538 1.00 0.00 O -HETATM 325 P RA3 B 3 -5.083 0.811 -16.239 1.00 0.00 P -HETATM 326 O1P RA3 B 3 -5.921 1.284 -17.342 1.00 0.00 O -HETATM 327 O2P RA3 B 3 -3.703 0.371 -16.623 1.00 0.00 O -HETATM 328 O5' RA3 B 3 -4.972 2.022 -15.181 1.00 0.00 O -HETATM 329 C5' RA3 B 3 -3.920 2.160 -14.261 1.00 0.00 C -HETATM 330 H5'1 RA3 B 3 -2.966 2.411 -14.736 1.00 0.00 H -HETATM 331 H5'2 RA3 B 3 -3.548 1.198 -13.866 1.00 0.00 H -HETATM 332 C4' RA3 B 3 -4.214 3.133 -13.086 1.00 0.00 C -HETATM 333 H4' RA3 B 3 -5.195 3.626 -13.315 1.00 0.00 H -HETATM 334 O4' RA3 B 3 -4.292 2.602 -11.750 1.00 0.00 O -HETATM 335 C1' RA3 B 3 -4.045 3.631 -10.813 1.00 0.00 C -HETATM 336 H1' RA3 B 3 -4.940 3.937 -10.315 1.00 0.00 H -HETATM 337 N9 RA3 B 3 -3.155 3.050 -9.783 1.00 0.00 N -HETATM 338 C8 RA3 B 3 -1.955 2.396 -9.916 1.00 0.00 C -HETATM 339 H8 RA3 B 3 -1.560 2.216 -10.890 1.00 0.00 H -HETATM 340 N7 RA3 B 3 -1.416 1.993 -8.805 1.00 0.00 N -HETATM 341 C5 RA3 B 3 -2.362 2.403 -7.860 1.00 0.00 C -HETATM 342 C6 RA3 B 3 -2.532 2.259 -6.390 1.00 0.00 C -HETATM 343 N6 RA3 B 3 -1.634 1.841 -5.515 1.00 0.00 N -HETATM 344 H61 RA3 B 3 -1.862 1.866 -4.547 1.00 0.00 H -HETATM 345 H62 RA3 B 3 -0.740 1.536 -5.848 1.00 0.00 H -HETATM 346 N1 RA3 B 3 -3.655 2.741 -5.782 1.00 0.00 N -HETATM 347 C2 RA3 B 3 -4.645 3.222 -6.544 1.00 0.00 C -HETATM 348 H2 RA3 B 3 -5.484 3.593 -5.985 1.00 0.00 H -HETATM 349 N3 RA3 B 3 -4.664 3.409 -7.861 1.00 0.00 N -HETATM 350 C4 RA3 B 3 -3.450 2.999 -8.423 1.00 0.00 C -HETATM 351 C3' RA3 B 3 -3.020 4.113 -12.989 1.00 0.00 C -HETATM 352 H3' RA3 B 3 -2.172 3.489 -12.762 1.00 0.00 H -HETATM 353 C2' RA3 B 3 -3.455 4.798 -11.650 1.00 0.00 C -HETATM 354 H2'1 RA3 B 3 -2.677 5.256 -11.095 1.00 0.00 H -HETATM 355 O2' RA3 B 3 -4.505 5.744 -11.835 1.00 0.00 O -HETATM 356 HO'2 RA3 B 3 -4.386 6.458 -11.239 1.00 0.00 H -HETATM 357 O3' RA3 B 3 -2.871 4.914 -14.152 1.00 0.00 O -HETATM 358 H3T RA3 B 3 -2.581 4.342 -14.836 1.00 0.00 H +HETATM 261 H5T RA5 B 1 -0.041 -5.000 3.410 1.00 0.00 H +HETATM 262 O5' RA5 B 1 0.659 -4.642 2.850 1.00 0.00 O +HETATM 263 C5' RA5 B 1 0.163 -3.384 2.435 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 0.693 -3.039 1.576 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 0.203 -2.666 3.268 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -1.262 -3.531 1.874 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -1.598 -2.544 1.894 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -1.414 -4.045 0.544 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -2.668 -4.744 0.584 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.540 -4.095 0.603 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.853 -5.567 -0.645 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.833 -5.326 -1.527 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -4.676 -4.666 -1.267 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -3.782 -5.973 -2.668 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.614 -6.692 -2.544 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.803 -7.480 -3.391 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -1.964 -7.614 -4.712 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -1.215 -8.064 -5.123 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -2.595 -7.055 -5.244 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.690 -8.047 -2.897 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -0.291 -7.845 -1.697 1.00 0.00 C +HETATM 282 H2 RA5 B 1 0.642 -8.330 -1.453 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -0.930 -7.070 -0.829 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.058 -6.530 -1.278 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -2.248 -4.290 2.853 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -1.742 -4.749 3.728 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -2.600 -5.485 1.933 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -1.777 -6.282 1.837 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -3.745 -6.209 2.269 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -4.494 -5.636 2.175 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -3.294 -3.508 3.445 1.00 0.00 O +HETATM 292 P RA B 2 -4.456 -2.524 2.727 1.00 0.00 P +HETATM 293 O1P RA B 2 -5.128 -1.938 3.876 1.00 0.00 O +HETATM 294 O2P RA B 2 -5.210 -3.395 1.799 1.00 0.00 O +HETATM 295 O5' RA B 2 -3.744 -1.303 1.974 1.00 0.00 O +HETATM 296 C5' RA B 2 -3.501 -1.306 0.565 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.357 -1.807 0.109 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -2.634 -1.974 0.440 1.00 0.00 H +HETATM 299 C4' RA B 2 -3.261 0.051 -0.182 1.00 0.00 C +HETATM 300 H4' RA B 2 -4.222 0.452 -0.438 1.00 0.00 H +HETATM 301 O4' RA B 2 -2.438 0.916 0.643 1.00 0.00 O +HETATM 302 C1' RA B 2 -1.382 1.332 -0.140 1.00 0.00 C +HETATM 303 H1' RA B 2 -1.706 2.119 -0.785 1.00 0.00 H +HETATM 304 N9 RA B 2 -0.399 1.945 0.829 1.00 0.00 N +HETATM 305 C8 RA B 2 -0.073 3.315 0.862 1.00 0.00 C +HETATM 306 H8 RA B 2 -0.526 4.043 0.336 1.00 0.00 H +HETATM 307 N7 RA B 2 0.981 3.537 1.535 1.00 0.00 N +HETATM 308 C5 RA B 2 1.323 2.263 1.964 1.00 0.00 C +HETATM 309 C6 RA B 2 2.280 1.843 2.860 1.00 0.00 C +HETATM 310 N6 RA B 2 3.153 2.640 3.525 1.00 0.00 N +HETATM 311 H61 RA B 2 3.956 2.249 3.992 1.00 0.00 H +HETATM 312 H62 RA B 2 3.247 3.597 3.307 1.00 0.00 H +HETATM 313 N1 RA B 2 2.494 0.499 3.093 1.00 0.00 N +HETATM 314 C2 RA B 2 1.703 -0.318 2.388 1.00 0.00 C +HETATM 315 H2 RA B 2 1.838 -1.317 2.645 1.00 0.00 H +HETATM 316 N3 RA B 2 0.761 -0.049 1.562 1.00 0.00 N +HETATM 317 C4 RA B 2 0.563 1.261 1.486 1.00 0.00 C +HETATM 318 C3' RA B 2 -2.425 -0.167 -1.489 1.00 0.00 C +HETATM 319 H3' RA B 2 -2.505 -1.229 -1.765 1.00 0.00 H +HETATM 320 C2' RA B 2 -1.021 0.141 -1.016 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -0.707 -0.676 -0.334 1.00 0.00 H +HETATM 322 O2' RA B 2 -0.031 0.391 -2.035 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -0.235 1.188 -2.453 1.00 0.00 H +HETATM 324 O3' RA B 2 -2.663 0.768 -2.554 1.00 0.00 O +HETATM 325 P RA3 B 3 -3.758 0.591 -3.652 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -3.937 2.021 -4.152 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -4.943 -0.018 -3.053 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -3.283 -0.313 -4.924 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.543 -1.658 -5.124 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -4.600 -1.910 -5.184 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -3.098 -2.115 -4.204 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -2.870 -2.322 -6.364 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -2.999 -1.630 -7.164 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -1.546 -2.796 -6.061 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -1.428 -4.075 -6.513 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -1.341 -4.166 -7.580 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -0.395 -4.775 -5.818 1.00 0.00 N +HETATM 338 C8 RA3 B 3 0.520 -5.655 -6.368 1.00 0.00 C +HETATM 339 H8 RA3 B 3 0.523 -6.124 -7.371 1.00 0.00 H +HETATM 340 N7 RA3 B 3 1.451 -6.024 -5.539 1.00 0.00 N +HETATM 341 C5 RA3 B 3 1.047 -5.370 -4.368 1.00 0.00 C +HETATM 342 C6 RA3 B 3 1.554 -5.250 -3.079 1.00 0.00 C +HETATM 343 N6 RA3 B 3 2.636 -5.861 -2.747 1.00 0.00 N +HETATM 344 H61 RA3 B 3 2.904 -5.705 -1.799 1.00 0.00 H +HETATM 345 H62 RA3 B 3 3.141 -6.395 -3.404 1.00 0.00 H +HETATM 346 N1 RA3 B 3 0.984 -4.565 -2.059 1.00 0.00 N +HETATM 347 C2 RA3 B 3 -0.175 -3.888 -2.367 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -0.762 -3.384 -1.562 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -0.824 -3.942 -3.554 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -0.114 -4.614 -4.527 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.719 -3.524 -6.914 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -4.709 -3.542 -6.501 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -2.843 -4.723 -6.352 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -3.070 -4.783 -5.275 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -3.012 -6.027 -6.924 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -3.599 -5.926 -7.684 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -3.769 -3.471 -8.402 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -4.586 -3.088 -8.712 1.00 0.00 H TER 359 RA3 B 3 -HETATM 360 H5T RC5 C 1 -4.760 -8.314 14.224 1.00 0.00 H -HETATM 361 O5' RC5 C 1 -4.980 -8.472 13.341 1.00 0.00 O -HETATM 362 C5' RC5 C 1 -4.319 -7.558 12.427 1.00 0.00 C -HETATM 363 H5'1 RC5 C 1 -4.699 -6.552 12.564 1.00 0.00 H -HETATM 364 H5'2 RC5 C 1 -4.513 -7.911 11.385 1.00 0.00 H -HETATM 365 C4' RC5 C 1 -2.824 -7.628 12.556 1.00 0.00 C -HETATM 366 H4' RC5 C 1 -2.648 -7.979 13.577 1.00 0.00 H -HETATM 367 O4' RC5 C 1 -2.073 -8.470 11.614 1.00 0.00 O -HETATM 368 C1' RC5 C 1 -0.718 -8.017 11.511 1.00 0.00 C -HETATM 369 H1' RC5 C 1 -0.079 -8.845 11.752 1.00 0.00 H -HETATM 370 N1 RC5 C 1 -0.417 -7.755 10.040 1.00 0.00 N -HETATM 371 C6 RC5 C 1 -0.168 -6.437 9.544 1.00 0.00 C -HETATM 372 H6 RC5 C 1 0.009 -5.534 10.156 1.00 0.00 H -HETATM 373 C5 RC5 C 1 -0.045 -6.228 8.213 1.00 0.00 C -HETATM 374 H5 RC5 C 1 0.125 -5.226 7.853 1.00 0.00 H -HETATM 375 C4 RC5 C 1 -0.147 -7.287 7.279 1.00 0.00 C -HETATM 376 N4 RC5 C 1 0.015 -7.036 6.006 1.00 0.00 N -HETATM 377 H41 RC5 C 1 -0.205 -7.747 5.353 1.00 0.00 H -HETATM 378 H42 RC5 C 1 0.046 -6.069 5.717 1.00 0.00 H -HETATM 379 N3 RC5 C 1 -0.279 -8.537 7.709 1.00 0.00 N -HETATM 380 C2 RC5 C 1 -0.357 -8.762 9.072 1.00 0.00 C -HETATM 381 O2 RC5 C 1 -0.342 -9.938 9.442 1.00 0.00 O -HETATM 382 C3' RC5 C 1 -2.020 -6.317 12.356 1.00 0.00 C -HETATM 383 H3' RC5 C 1 -2.116 -5.984 11.331 1.00 0.00 H -HETATM 384 C2' RC5 C 1 -0.587 -6.873 12.503 1.00 0.00 C -HETATM 385 H2'1 RC5 C 1 0.072 -6.058 12.160 1.00 0.00 H -HETATM 386 O2' RC5 C 1 -0.117 -7.344 13.819 1.00 0.00 O -HETATM 387 HO'2 RC5 C 1 -0.266 -6.563 14.382 1.00 0.00 H -HETATM 388 O3' RC5 C 1 -2.379 -5.286 13.192 1.00 0.00 O -HETATM 389 P RC C 2 -1.977 -3.779 13.045 1.00 0.00 P -HETATM 390 O1P RC C 2 -0.493 -3.775 12.936 1.00 0.00 O -HETATM 391 O2P RC C 2 -2.624 -3.061 14.160 1.00 0.00 O -HETATM 392 O5' RC C 2 -2.722 -3.324 11.627 1.00 0.00 O -HETATM 393 C5' RC C 2 -2.028 -2.960 10.442 1.00 0.00 C -HETATM 394 H5'1 RC C 2 -1.398 -3.783 10.176 1.00 0.00 H -HETATM 395 H5'2 RC C 2 -1.457 -2.027 10.522 1.00 0.00 H -HETATM 396 C4' RC C 2 -3.050 -2.614 9.312 1.00 0.00 C -HETATM 397 H4' RC C 2 -3.816 -3.421 9.304 1.00 0.00 H -HETATM 398 O4' RC C 2 -3.710 -1.370 9.604 1.00 0.00 O -HETATM 399 C1' RC C 2 -4.251 -0.911 8.344 1.00 0.00 C -HETATM 400 H1' RC C 2 -5.340 -0.819 8.365 1.00 0.00 H -HETATM 401 N1 RC C 2 -3.692 0.471 8.085 1.00 0.00 N -HETATM 402 C6 RC C 2 -2.737 0.786 7.178 1.00 0.00 C -HETATM 403 H6 RC C 2 -2.135 0.020 6.696 1.00 0.00 H -HETATM 404 C5 RC C 2 -2.548 2.092 6.822 1.00 0.00 C -HETATM 405 H5 RC C 2 -1.931 2.293 6.006 1.00 0.00 H -HETATM 406 C4 RC C 2 -3.387 3.050 7.459 1.00 0.00 C -HETATM 407 N4 RC C 2 -3.467 4.303 6.967 1.00 0.00 N -HETATM 408 H41 RC C 2 -4.303 4.776 7.155 1.00 0.00 H -HETATM 409 H42 RC C 2 -2.919 4.441 6.126 1.00 0.00 H -HETATM 410 N3 RC C 2 -4.277 2.811 8.412 1.00 0.00 N -HETATM 411 C2 RC C 2 -4.452 1.488 8.697 1.00 0.00 C -HETATM 412 O2 RC C 2 -5.195 1.240 9.623 1.00 0.00 O -HETATM 413 C3' RC C 2 -2.572 -2.355 7.867 1.00 0.00 C -HETATM 414 H3' RC C 2 -1.884 -1.519 7.954 1.00 0.00 H -HETATM 415 C2' RC C 2 -3.890 -1.882 7.240 1.00 0.00 C -HETATM 416 H2'1 RC C 2 -3.610 -1.443 6.282 1.00 0.00 H -HETATM 417 O2' RC C 2 -4.964 -2.758 6.970 1.00 0.00 O -HETATM 418 HO'2 RC C 2 -5.105 -3.353 7.736 1.00 0.00 H -HETATM 419 O3' RC C 2 -2.031 -3.468 7.109 1.00 0.00 O -HETATM 420 P RC3 C 3 -0.910 -3.086 5.918 1.00 0.00 P -HETATM 421 O1P RC3 C 3 -0.691 -4.310 5.163 1.00 0.00 O -HETATM 422 O2P RC3 C 3 0.145 -2.390 6.641 1.00 0.00 O -HETATM 423 O5' RC3 C 3 -1.500 -2.007 4.884 1.00 0.00 O -HETATM 424 C5' RC3 C 3 -0.717 -0.896 4.444 1.00 0.00 C -HETATM 425 H5'1 RC3 C 3 0.158 -1.340 4.052 1.00 0.00 H -HETATM 426 H5'2 RC3 C 3 -0.371 -0.255 5.271 1.00 0.00 H -HETATM 427 C4' RC3 C 3 -1.379 -0.025 3.346 1.00 0.00 C -HETATM 428 H4' RC3 C 3 -1.219 0.952 3.685 1.00 0.00 H -HETATM 429 O4' RC3 C 3 -0.860 -0.064 2.064 1.00 0.00 O -HETATM 430 C1' RC3 C 3 -1.852 0.332 1.078 1.00 0.00 C -HETATM 431 H1' RC3 C 3 -1.917 1.438 1.007 1.00 0.00 H -HETATM 432 N1 RC3 C 3 -1.458 -0.169 -0.267 1.00 0.00 N -HETATM 433 C6 RC3 C 3 -1.249 -1.482 -0.488 1.00 0.00 C -HETATM 434 H6 RC3 C 3 -1.512 -2.200 0.294 1.00 0.00 H -HETATM 435 C5 RC3 C 3 -0.817 -1.918 -1.663 1.00 0.00 C -HETATM 436 H5 RC3 C 3 -0.694 -3.003 -1.776 1.00 0.00 H -HETATM 437 C4 RC3 C 3 -0.624 -0.978 -2.726 1.00 0.00 C -HETATM 438 N4 RC3 C 3 -0.249 -1.345 -3.904 1.00 0.00 N -HETATM 439 H41 RC3 C 3 0.070 -0.535 -4.437 1.00 0.00 H -HETATM 440 H42 RC3 C 3 0.026 -2.299 -4.169 1.00 0.00 H -HETATM 441 N3 RC3 C 3 -0.873 0.312 -2.548 1.00 0.00 N -HETATM 442 C2 RC3 C 3 -1.344 0.727 -1.330 1.00 0.00 C -HETATM 443 O2 RC3 C 3 -1.518 1.902 -1.116 1.00 0.00 O -HETATM 444 C3' RC3 C 3 -2.937 -0.140 3.108 1.00 0.00 C -HETATM 445 H3' RC3 C 3 -3.315 -1.071 3.585 1.00 0.00 H -HETATM 446 C2' RC3 C 3 -3.191 -0.168 1.587 1.00 0.00 C -HETATM 447 H2'1 RC3 C 3 -3.397 -1.231 1.323 1.00 0.00 H -HETATM 448 O2' RC3 C 3 -4.137 0.686 0.998 1.00 0.00 O -HETATM 449 HO'2 RC3 C 3 -4.022 1.553 1.369 1.00 0.00 H -HETATM 450 O3' RC3 C 3 -3.541 0.940 3.765 1.00 0.00 O -HETATM 451 H3T RC3 C 3 -3.920 0.585 4.526 1.00 0.00 H +HETATM 360 H5T RC5 C 1 -5.593 -2.456 18.757 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.724 -2.759 19.095 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.616 -2.094 18.371 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -3.763 -0.983 18.403 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -3.475 -2.339 17.350 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.257 -2.507 19.076 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.367 -2.339 20.159 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -1.983 -3.888 18.889 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.558 -4.033 18.729 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.212 -4.695 19.560 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.227 -4.623 17.356 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.171 -3.904 16.171 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.664 -2.938 16.173 1.00 0.00 H +HETATM 373 C5 RC5 C 1 0.332 -4.401 15.039 1.00 0.00 C +HETATM 374 H5 RC5 C 1 0.354 -3.771 14.143 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.699 -5.750 15.001 1.00 0.00 C +HETATM 376 N4 RC5 C 1 1.178 -6.224 13.875 1.00 0.00 N +HETATM 377 H41 RC5 C 1 1.478 -7.144 13.793 1.00 0.00 H +HETATM 378 H42 RC5 C 1 1.064 -5.612 13.062 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.645 -6.551 16.110 1.00 0.00 N +HETATM 380 C2 RC5 C 1 0.199 -5.985 17.270 1.00 0.00 C +HETATM 381 O2 RC5 C 1 0.132 -6.721 18.322 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -0.987 -1.646 18.802 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -1.018 -1.336 17.728 1.00 0.00 H +HETATM 384 C2' RC5 C 1 0.131 -2.686 19.047 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 1.031 -2.512 18.410 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.549 -2.808 20.434 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.931 -1.979 20.763 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -0.815 -0.558 19.661 1.00 0.00 O +HETATM 389 P RC C 2 -1.582 0.800 19.637 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.679 1.677 20.449 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.943 0.580 20.188 1.00 0.00 O +HETATM 392 O5' RC C 2 -1.646 1.245 18.031 1.00 0.00 O +HETATM 393 C5' RC C 2 -0.524 1.198 17.159 1.00 0.00 C +HETATM 394 H5'1 RC C 2 0.228 0.504 17.553 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -0.084 2.157 16.976 1.00 0.00 H +HETATM 396 C4' RC C 2 -1.065 0.565 15.845 1.00 0.00 C +HETATM 397 H4' RC C 2 -1.890 -0.152 16.125 1.00 0.00 H +HETATM 398 O4' RC C 2 -1.642 1.458 14.887 1.00 0.00 O +HETATM 399 C1' RC C 2 -1.811 0.556 13.714 1.00 0.00 C +HETATM 400 H1' RC C 2 -2.884 0.323 13.703 1.00 0.00 H +HETATM 401 N1 RC C 2 -1.642 1.187 12.353 1.00 0.00 N +HETATM 402 C6 RC C 2 -0.505 0.989 11.588 1.00 0.00 C +HETATM 403 H6 RC C 2 0.395 0.403 11.801 1.00 0.00 H +HETATM 404 C5 RC C 2 -0.537 1.298 10.255 1.00 0.00 C +HETATM 405 H5 RC C 2 0.370 1.110 9.595 1.00 0.00 H +HETATM 406 C4 RC C 2 -1.639 1.994 9.815 1.00 0.00 C +HETATM 407 N4 RC C 2 -1.621 2.379 8.570 1.00 0.00 N +HETATM 408 H41 RC C 2 -0.898 2.082 7.928 1.00 0.00 H +HETATM 409 H42 RC C 2 -2.531 2.655 8.248 1.00 0.00 H +HETATM 410 N3 RC C 2 -2.718 2.229 10.566 1.00 0.00 N +HETATM 411 C2 RC C 2 -2.685 1.955 11.859 1.00 0.00 C +HETATM 412 O2 RC C 2 -3.634 2.304 12.528 1.00 0.00 O +HETATM 413 C3' RC C 2 -0.030 -0.148 14.969 1.00 0.00 C +HETATM 414 H3' RC C 2 0.620 0.533 14.475 1.00 0.00 H +HETATM 415 C2' RC C 2 -0.964 -0.735 13.952 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -0.382 -1.155 13.112 1.00 0.00 H +HETATM 417 O2' RC C 2 -1.843 -1.829 14.342 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -1.402 -2.648 14.236 1.00 0.00 H +HETATM 419 O3' RC C 2 0.755 -1.081 15.720 1.00 0.00 O +HETATM 420 P RC3 C 3 2.371 -1.301 15.565 1.00 0.00 P +HETATM 421 O1P RC3 C 3 2.822 -2.070 16.752 1.00 0.00 O +HETATM 422 O2P RC3 C 3 3.083 -0.040 15.255 1.00 0.00 O +HETATM 423 O5' RC3 C 3 2.511 -2.223 14.217 1.00 0.00 O +HETATM 424 C5' RC3 C 3 2.565 -1.630 12.913 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 3.600 -1.306 12.663 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 1.874 -0.713 13.009 1.00 0.00 H +HETATM 427 C4' RC3 C 3 1.900 -2.485 11.780 1.00 0.00 C +HETATM 428 H4' RC3 C 3 0.858 -2.711 11.906 1.00 0.00 H +HETATM 429 O4' RC3 C 3 2.001 -1.670 10.575 1.00 0.00 O +HETATM 430 C1' RC3 C 3 2.559 -2.550 9.546 1.00 0.00 C +HETATM 431 H1' RC3 C 3 1.859 -3.277 9.162 1.00 0.00 H +HETATM 432 N1 RC3 C 3 3.108 -1.816 8.411 1.00 0.00 N +HETATM 433 C6 RC3 C 3 2.666 -2.157 7.151 1.00 0.00 C +HETATM 434 H6 RC3 C 3 2.010 -3.067 6.972 1.00 0.00 H +HETATM 435 C5 RC3 C 3 3.181 -1.512 6.099 1.00 0.00 C +HETATM 436 H5 RC3 C 3 2.901 -1.769 5.103 1.00 0.00 H +HETATM 437 C4 RC3 C 3 4.120 -0.507 6.325 1.00 0.00 C +HETATM 438 N4 RC3 C 3 4.494 0.264 5.319 1.00 0.00 N +HETATM 439 H41 RC3 C 3 5.052 1.110 5.606 1.00 0.00 H +HETATM 440 H42 RC3 C 3 3.767 0.213 4.574 1.00 0.00 H +HETATM 441 N3 RC3 C 3 4.561 -0.177 7.532 1.00 0.00 N +HETATM 442 C2 RC3 C 3 4.113 -0.808 8.587 1.00 0.00 C +HETATM 443 O2 RC3 C 3 4.488 -0.462 9.724 1.00 0.00 O +HETATM 444 C3' RC3 C 3 2.600 -3.792 11.479 1.00 0.00 C +HETATM 445 H3' RC3 C 3 3.292 -4.067 12.352 1.00 0.00 H +HETATM 446 C2' RC3 C 3 3.537 -3.429 10.278 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 4.384 -2.890 10.636 1.00 0.00 H +HETATM 448 O2' RC3 C 3 3.838 -4.671 9.652 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 4.304 -4.586 8.842 1.00 0.00 H +HETATM 450 O3' RC3 C 3 1.533 -4.749 11.333 1.00 0.00 O +HETATM 451 H3T RC3 C 3 1.298 -4.824 10.376 1.00 0.00 H TER 452 RC3 C 3 -HETATM 453 H5T RG5 D 1 1.413 -4.439 -5.028 1.00 0.00 H -HETATM 454 O5' RG5 D 1 1.374 -3.531 -4.751 1.00 0.00 O -HETATM 455 C5' RG5 D 1 2.633 -3.156 -4.094 1.00 0.00 C -HETATM 456 H5'1 RG5 D 1 2.493 -2.298 -3.450 1.00 0.00 H -HETATM 457 H5'2 RG5 D 1 3.372 -2.856 -4.763 1.00 0.00 H -HETATM 458 C4' RG5 D 1 3.303 -4.259 -3.339 1.00 0.00 C -HETATM 459 H4' RG5 D 1 4.337 -3.910 -3.121 1.00 0.00 H -HETATM 460 O4' RG5 D 1 2.648 -4.497 -2.058 1.00 0.00 O -HETATM 461 C1' RG5 D 1 2.812 -5.890 -1.804 1.00 0.00 C -HETATM 462 H1' RG5 D 1 3.819 -6.086 -1.634 1.00 0.00 H -HETATM 463 N9 RG5 D 1 1.996 -6.516 -0.674 1.00 0.00 N -HETATM 464 C8 RG5 D 1 1.900 -7.892 -0.422 1.00 0.00 C -HETATM 465 H8 RG5 D 1 2.356 -8.545 -1.050 1.00 0.00 H -HETATM 466 N7 RG5 D 1 1.302 -8.215 0.652 1.00 0.00 N -HETATM 467 C5 RG5 D 1 0.862 -7.001 1.154 1.00 0.00 C -HETATM 468 C6 RG5 D 1 0.043 -6.653 2.298 1.00 0.00 C -HETATM 469 O6 RG5 D 1 -0.546 -7.405 3.050 1.00 0.00 O -HETATM 470 N1 RG5 D 1 0.043 -5.316 2.628 1.00 0.00 N -HETATM 471 H1 RG5 D 1 -0.461 -4.958 3.434 1.00 0.00 H -HETATM 472 C2 RG5 D 1 0.514 -4.357 1.762 1.00 0.00 C -HETATM 473 N2 RG5 D 1 0.169 -3.098 1.956 1.00 0.00 N -HETATM 474 H21 RG5 D 1 0.420 -2.456 1.217 1.00 0.00 H -HETATM 475 H22 RG5 D 1 -0.062 -2.753 2.825 1.00 0.00 H -HETATM 476 N3 RG5 D 1 1.116 -4.616 0.573 1.00 0.00 N -HETATM 477 C4 RG5 D 1 1.291 -5.918 0.364 1.00 0.00 C -HETATM 478 C3' RG5 D 1 3.408 -5.596 -4.104 1.00 0.00 C -HETATM 479 H3' RG5 D 1 2.834 -5.594 -4.980 1.00 0.00 H -HETATM 480 C2' RG5 D 1 2.569 -6.489 -3.152 1.00 0.00 C -HETATM 481 H2'1 RG5 D 1 1.490 -6.557 -3.402 1.00 0.00 H -HETATM 482 O2' RG5 D 1 3.021 -7.847 -3.201 1.00 0.00 O -HETATM 483 HO'2 RG5 D 1 2.572 -8.257 -3.967 1.00 0.00 H -HETATM 484 O3' RG5 D 1 4.743 -5.978 -4.219 1.00 0.00 O -HETATM 485 P RG D 2 5.446 -5.923 -5.742 1.00 0.00 P -HETATM 486 O1P RG D 2 4.508 -6.334 -6.794 1.00 0.00 O -HETATM 487 O2P RG D 2 6.755 -6.696 -5.621 1.00 0.00 O -HETATM 488 O5' RG D 2 5.844 -4.349 -6.016 1.00 0.00 O -HETATM 489 C5' RG D 2 6.992 -3.766 -5.368 1.00 0.00 C -HETATM 490 H5'1 RG D 2 7.963 -4.135 -5.928 1.00 0.00 H -HETATM 491 H5'2 RG D 2 7.052 -4.107 -4.280 1.00 0.00 H -HETATM 492 C4' RG D 2 6.841 -2.235 -5.423 1.00 0.00 C -HETATM 493 H4' RG D 2 6.491 -1.958 -6.415 1.00 0.00 H -HETATM 494 O4' RG D 2 5.909 -1.784 -4.448 1.00 0.00 O -HETATM 495 C1' RG D 2 6.571 -1.219 -3.301 1.00 0.00 C -HETATM 496 H1' RG D 2 6.000 -0.417 -2.863 1.00 0.00 H -HETATM 497 N9 RG D 2 6.765 -2.183 -2.187 1.00 0.00 N -HETATM 498 C8 RG D 2 7.892 -2.840 -1.790 1.00 0.00 C -HETATM 499 H8 RG D 2 8.760 -2.781 -2.370 1.00 0.00 H -HETATM 500 N7 RG D 2 7.698 -3.613 -0.772 1.00 0.00 N -HETATM 501 C5 RG D 2 6.350 -3.406 -0.404 1.00 0.00 C -HETATM 502 C6 RG D 2 5.529 -3.950 0.631 1.00 0.00 C -HETATM 503 O6 RG D 2 5.838 -4.821 1.415 1.00 0.00 O -HETATM 504 N1 RG D 2 4.212 -3.434 0.621 1.00 0.00 N -HETATM 505 H1 RG D 2 3.551 -3.927 1.176 1.00 0.00 H -HETATM 506 C2 RG D 2 3.831 -2.464 -0.202 1.00 0.00 C -HETATM 507 N2 RG D 2 2.547 -2.165 -0.197 1.00 0.00 N -HETATM 508 H21 RG D 2 1.990 -2.997 0.157 1.00 0.00 H -HETATM 509 H22 RG D 2 2.191 -1.536 -0.923 1.00 0.00 H -HETATM 510 N3 RG D 2 4.559 -1.939 -1.171 1.00 0.00 N -HETATM 511 C4 RG D 2 5.815 -2.448 -1.231 1.00 0.00 C -HETATM 512 C3' RG D 2 8.111 -1.461 -5.151 1.00 0.00 C -HETATM 513 H3' RG D 2 8.797 -2.261 -4.873 1.00 0.00 H -HETATM 514 C2' RG D 2 7.818 -0.550 -3.918 1.00 0.00 C -HETATM 515 H2'1 RG D 2 8.682 -0.516 -3.197 1.00 0.00 H -HETATM 516 O2' RG D 2 7.549 0.833 -4.115 1.00 0.00 O -HETATM 517 HO'2 RG D 2 6.748 0.896 -4.710 1.00 0.00 H -HETATM 518 O3' RG D 2 8.714 -0.788 -6.297 1.00 0.00 O -HETATM 519 P RG3 D 3 9.664 -1.551 -7.368 1.00 0.00 P -HETATM 520 O1P RG3 D 3 9.740 -2.960 -7.039 1.00 0.00 O -HETATM 521 O2P RG3 D 3 10.857 -0.685 -7.618 1.00 0.00 O -HETATM 522 O5' RG3 D 3 8.853 -1.324 -8.764 1.00 0.00 O -HETATM 523 C5' RG3 D 3 7.514 -1.816 -8.927 1.00 0.00 C -HETATM 524 H5'1 RG3 D 3 6.796 -1.115 -8.554 1.00 0.00 H -HETATM 525 H5'2 RG3 D 3 7.326 -2.686 -8.253 1.00 0.00 H -HETATM 526 C4' RG3 D 3 7.182 -2.349 -10.387 1.00 0.00 C -HETATM 527 H4' RG3 D 3 7.681 -3.234 -10.562 1.00 0.00 H -HETATM 528 O4' RG3 D 3 5.826 -2.571 -10.715 1.00 0.00 O -HETATM 529 C1' RG3 D 3 5.178 -1.301 -11.011 1.00 0.00 C -HETATM 530 H1' RG3 D 3 4.511 -1.590 -11.780 1.00 0.00 H -HETATM 531 N9 RG3 D 3 4.278 -0.641 -10.031 1.00 0.00 N -HETATM 532 C8 RG3 D 3 3.801 0.612 -10.103 1.00 0.00 C -HETATM 533 H8 RG3 D 3 4.011 1.314 -10.871 1.00 0.00 H -HETATM 534 N7 RG3 D 3 3.036 0.989 -9.131 1.00 0.00 N -HETATM 535 C5 RG3 D 3 2.890 -0.211 -8.361 1.00 0.00 C -HETATM 536 C6 RG3 D 3 2.025 -0.507 -7.249 1.00 0.00 C -HETATM 537 O6 RG3 D 3 1.263 0.158 -6.544 1.00 0.00 O -HETATM 538 N1 RG3 D 3 2.032 -1.862 -6.982 1.00 0.00 N -HETATM 539 H1 RG3 D 3 1.506 -2.215 -6.159 1.00 0.00 H -HETATM 540 C2 RG3 D 3 2.848 -2.791 -7.598 1.00 0.00 C -HETATM 541 N2 RG3 D 3 2.819 -3.969 -7.099 1.00 0.00 N -HETATM 542 H21 RG3 D 3 2.192 -4.039 -6.312 1.00 0.00 H -HETATM 543 H22 RG3 D 3 3.486 -4.681 -7.404 1.00 0.00 H -HETATM 544 N3 RG3 D 3 3.690 -2.476 -8.580 1.00 0.00 N -HETATM 545 C4 RG3 D 3 3.680 -1.180 -8.886 1.00 0.00 C -HETATM 546 C3' RG3 D 3 7.595 -1.350 -11.441 1.00 0.00 C -HETATM 547 H3' RG3 D 3 8.391 -0.670 -11.114 1.00 0.00 H -HETATM 548 C2' RG3 D 3 6.371 -0.418 -11.481 1.00 0.00 C -HETATM 549 H2'1 RG3 D 3 6.587 0.326 -10.737 1.00 0.00 H -HETATM 550 O2' RG3 D 3 6.120 0.253 -12.697 1.00 0.00 O -HETATM 551 HO'2 RG3 D 3 5.667 1.058 -12.447 1.00 0.00 H -HETATM 552 O3' RG3 D 3 7.960 -2.031 -12.727 1.00 0.00 O -HETATM 553 H3T RG3 D 3 8.458 -1.438 -13.362 1.00 0.00 H +HETATM 453 H5T RG5 D 1 3.376 -12.974 -4.308 1.00 0.00 H +HETATM 454 O5' RG5 D 1 2.485 -12.584 -4.447 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.624 -11.225 -4.895 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 1.647 -10.735 -4.829 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 2.805 -11.209 -5.936 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.692 -10.323 -4.215 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.969 -9.522 -4.933 1.00 0.00 H +HETATM 460 O4' RG5 D 1 3.102 -9.697 -3.068 1.00 0.00 O +HETATM 461 C1' RG5 D 1 3.988 -9.939 -1.957 1.00 0.00 C +HETATM 462 H1' RG5 D 1 4.789 -9.234 -1.904 1.00 0.00 H +HETATM 463 N9 RG5 D 1 3.243 -10.019 -0.668 1.00 0.00 N +HETATM 464 C8 RG5 D 1 3.206 -11.104 0.213 1.00 0.00 C +HETATM 465 H8 RG5 D 1 3.354 -12.112 -0.172 1.00 0.00 H +HETATM 466 N7 RG5 D 1 3.083 -10.818 1.500 1.00 0.00 N +HETATM 467 C5 RG5 D 1 2.804 -9.469 1.474 1.00 0.00 C +HETATM 468 C6 RG5 D 1 2.394 -8.529 2.536 1.00 0.00 C +HETATM 469 O6 RG5 D 1 2.453 -8.708 3.744 1.00 0.00 O +HETATM 470 N1 RG5 D 1 2.088 -7.224 2.095 1.00 0.00 N +HETATM 471 H1 RG5 D 1 1.765 -6.525 2.780 1.00 0.00 H +HETATM 472 C2 RG5 D 1 2.150 -6.875 0.778 1.00 0.00 C +HETATM 473 N2 RG5 D 1 1.894 -5.668 0.408 1.00 0.00 N +HETATM 474 H21 RG5 D 1 1.531 -5.468 -0.528 1.00 0.00 H +HETATM 475 H22 RG5 D 1 1.376 -5.142 1.100 1.00 0.00 H +HETATM 476 N3 RG5 D 1 2.669 -7.658 -0.192 1.00 0.00 N +HETATM 477 C4 RG5 D 1 2.890 -8.964 0.149 1.00 0.00 C +HETATM 478 C3' RG5 D 1 4.972 -11.054 -3.849 1.00 0.00 C +HETATM 479 H3' RG5 D 1 5.127 -12.041 -4.336 1.00 0.00 H +HETATM 480 C2' RG5 D 1 4.668 -11.295 -2.405 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 3.834 -12.016 -2.321 1.00 0.00 H +HETATM 482 O2' RG5 D 1 5.757 -11.642 -1.603 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 6.201 -12.452 -1.866 1.00 0.00 H +HETATM 484 O3' RG5 D 1 6.164 -10.244 -4.046 1.00 0.00 O +HETATM 485 P RG D 2 6.711 -10.044 -5.545 1.00 0.00 P +HETATM 486 O1P RG D 2 6.558 -11.315 -6.299 1.00 0.00 O +HETATM 487 O2P RG D 2 8.069 -9.467 -5.470 1.00 0.00 O +HETATM 488 O5' RG D 2 5.786 -8.974 -6.285 1.00 0.00 O +HETATM 489 C5' RG D 2 5.753 -7.645 -5.797 1.00 0.00 C +HETATM 490 H5'1 RG D 2 6.712 -7.158 -5.968 1.00 0.00 H +HETATM 491 H5'2 RG D 2 5.466 -7.616 -4.692 1.00 0.00 H +HETATM 492 C4' RG D 2 4.692 -6.723 -6.441 1.00 0.00 C +HETATM 493 H4' RG D 2 3.775 -7.238 -6.709 1.00 0.00 H +HETATM 494 O4' RG D 2 4.344 -5.799 -5.386 1.00 0.00 O +HETATM 495 C1' RG D 2 4.123 -4.557 -6.032 1.00 0.00 C +HETATM 496 H1' RG D 2 3.098 -4.479 -6.405 1.00 0.00 H +HETATM 497 N9 RG D 2 4.385 -3.559 -4.912 1.00 0.00 N +HETATM 498 C8 RG D 2 5.543 -3.420 -4.188 1.00 0.00 C +HETATM 499 H8 RG D 2 6.449 -4.002 -4.425 1.00 0.00 H +HETATM 500 N7 RG D 2 5.553 -2.417 -3.374 1.00 0.00 N +HETATM 501 C5 RG D 2 4.275 -1.894 -3.496 1.00 0.00 C +HETATM 502 C6 RG D 2 3.694 -0.797 -2.820 1.00 0.00 C +HETATM 503 O6 RG D 2 4.198 0.077 -2.046 1.00 0.00 O +HETATM 504 N1 RG D 2 2.390 -0.594 -3.193 1.00 0.00 N +HETATM 505 H1 RG D 2 1.845 0.125 -2.683 1.00 0.00 H +HETATM 506 C2 RG D 2 1.670 -1.372 -4.077 1.00 0.00 C +HETATM 507 N2 RG D 2 0.397 -1.141 -4.238 1.00 0.00 N +HETATM 508 H21 RG D 2 -0.100 -1.903 -4.626 1.00 0.00 H +HETATM 509 H22 RG D 2 -0.057 -0.416 -3.642 1.00 0.00 H +HETATM 510 N3 RG D 2 2.201 -2.427 -4.719 1.00 0.00 N +HETATM 511 C4 RG D 2 3.504 -2.618 -4.354 1.00 0.00 C +HETATM 512 C3' RG D 2 5.154 -5.923 -7.720 1.00 0.00 C +HETATM 513 H3' RG D 2 6.249 -6.100 -7.906 1.00 0.00 H +HETATM 514 C2' RG D 2 5.050 -4.461 -7.191 1.00 0.00 C +HETATM 515 H2'1 RG D 2 6.014 -4.232 -6.883 1.00 0.00 H +HETATM 516 O2' RG D 2 4.673 -3.524 -8.206 1.00 0.00 O +HETATM 517 HO'2 RG D 2 4.470 -2.642 -7.817 1.00 0.00 H +HETATM 518 O3' RG D 2 4.408 -6.298 -8.809 1.00 0.00 O +HETATM 519 P RG3 D 3 4.904 -7.493 -9.744 1.00 0.00 P +HETATM 520 O1P RG3 D 3 4.075 -8.677 -9.643 1.00 0.00 O +HETATM 521 O2P RG3 D 3 6.359 -7.624 -9.635 1.00 0.00 O +HETATM 522 O5' RG3 D 3 4.555 -6.921 -11.306 1.00 0.00 O +HETATM 523 C5' RG3 D 3 5.495 -6.227 -12.079 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.214 -5.909 -11.342 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 5.227 -5.266 -12.425 1.00 0.00 H +HETATM 526 C4' RG3 D 3 6.130 -6.941 -13.178 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.033 -6.376 -13.302 1.00 0.00 H +HETATM 528 O4' RG3 D 3 6.549 -8.285 -12.965 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.720 -9.212 -13.620 1.00 0.00 C +HETATM 530 H1' RG3 D 3 6.415 -9.642 -14.377 1.00 0.00 H +HETATM 531 N9 RG3 D 3 5.274 -10.432 -12.805 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.290 -11.341 -13.044 1.00 0.00 C +HETATM 533 H8 RG3 D 3 3.586 -11.156 -13.829 1.00 0.00 H +HETATM 534 N7 RG3 D 3 4.231 -12.390 -12.200 1.00 0.00 N +HETATM 535 C5 RG3 D 3 5.035 -11.958 -11.192 1.00 0.00 C +HETATM 536 C6 RG3 D 3 5.162 -12.443 -9.863 1.00 0.00 C +HETATM 537 O6 RG3 D 3 4.760 -13.513 -9.359 1.00 0.00 O +HETATM 538 N1 RG3 D 3 5.976 -11.680 -9.091 1.00 0.00 N +HETATM 539 H1 RG3 D 3 5.831 -11.665 -8.085 1.00 0.00 H +HETATM 540 C2 RG3 D 3 6.767 -10.684 -9.683 1.00 0.00 C +HETATM 541 N2 RG3 D 3 7.547 -9.966 -8.901 1.00 0.00 N +HETATM 542 H21 RG3 D 3 7.426 -8.964 -9.127 1.00 0.00 H +HETATM 543 H22 RG3 D 3 7.359 -10.124 -7.865 1.00 0.00 H +HETATM 544 N3 RG3 D 3 6.788 -10.299 -10.915 1.00 0.00 N +HETATM 545 C4 RG3 D 3 5.798 -10.895 -11.594 1.00 0.00 C +HETATM 546 C3' RG3 D 3 5.244 -7.054 -14.446 1.00 0.00 C +HETATM 547 H3' RG3 D 3 4.471 -6.272 -14.530 1.00 0.00 H +HETATM 548 C2' RG3 D 3 4.599 -8.458 -14.277 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 3.760 -8.297 -13.604 1.00 0.00 H +HETATM 550 O2' RG3 D 3 4.228 -9.227 -15.440 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 3.941 -10.123 -15.228 1.00 0.00 H +HETATM 552 O3' RG3 D 3 5.988 -6.995 -15.644 1.00 0.00 O +HETATM 553 H3T RG3 D 3 5.610 -6.321 -16.236 1.00 0.00 H TER 554 RG3 D 3 -HETATM 555 H5T RU5 E 1 8.790 -1.545 3.574 1.00 0.00 H -HETATM 556 O5' RU5 E 1 8.549 -1.432 4.507 1.00 0.00 O -HETATM 557 C5' RU5 E 1 8.370 -0.073 4.584 1.00 0.00 C -HETATM 558 H5'1 RU5 E 1 7.686 0.233 3.786 1.00 0.00 H -HETATM 559 H5'2 RU5 E 1 9.387 0.332 4.519 1.00 0.00 H -HETATM 560 C4' RU5 E 1 7.690 0.299 5.933 1.00 0.00 C -HETATM 561 H4' RU5 E 1 7.753 1.368 6.054 1.00 0.00 H -HETATM 562 O4' RU5 E 1 6.243 0.051 5.953 1.00 0.00 O -HETATM 563 C1' RU5 E 1 6.009 -0.980 6.772 1.00 0.00 C -HETATM 564 H1' RU5 E 1 5.516 -0.669 7.709 1.00 0.00 H -HETATM 565 N1 RU5 E 1 5.074 -1.961 6.162 1.00 0.00 N -HETATM 566 C6 RU5 E 1 5.460 -2.550 4.981 1.00 0.00 C -HETATM 567 H6 RU5 E 1 6.454 -2.453 4.654 1.00 0.00 H -HETATM 568 C5 RU5 E 1 4.611 -3.345 4.330 1.00 0.00 C -HETATM 569 H5 RU5 E 1 5.021 -3.896 3.443 1.00 0.00 H -HETATM 570 C4 RU5 E 1 3.199 -3.526 4.722 1.00 0.00 C -HETATM 571 O4 RU5 E 1 2.405 -4.269 4.133 1.00 0.00 O -HETATM 572 N3 RU5 E 1 2.918 -2.850 5.939 1.00 0.00 N -HETATM 573 H3 RU5 E 1 1.946 -2.787 6.185 1.00 0.00 H -HETATM 574 C2 RU5 E 1 3.788 -2.065 6.689 1.00 0.00 C -HETATM 575 O2 RU5 E 1 3.383 -1.465 7.715 1.00 0.00 O -HETATM 576 C3' RU5 E 1 8.282 -0.384 7.231 1.00 0.00 C -HETATM 577 H3' RU5 E 1 9.310 -0.785 7.042 1.00 0.00 H -HETATM 578 C2' RU5 E 1 7.323 -1.553 7.301 1.00 0.00 C -HETATM 579 H2'1 RU5 E 1 7.718 -2.312 6.600 1.00 0.00 H -HETATM 580 O2' RU5 E 1 7.138 -2.281 8.560 1.00 0.00 O -HETATM 581 HO'2 RU5 E 1 7.687 -1.816 9.194 1.00 0.00 H -HETATM 582 O3' RU5 E 1 8.223 0.566 8.341 1.00 0.00 O -HETATM 583 P RU E 2 9.286 1.712 8.556 1.00 0.00 P -HETATM 584 O1P RU E 2 10.630 1.155 8.216 1.00 0.00 O -HETATM 585 O2P RU E 2 9.198 2.219 9.948 1.00 0.00 O -HETATM 586 O5' RU E 2 8.966 2.975 7.600 1.00 0.00 O -HETATM 587 C5' RU E 2 9.666 3.271 6.371 1.00 0.00 C -HETATM 588 H5'1 RU E 2 9.832 2.389 5.717 1.00 0.00 H -HETATM 589 H5'2 RU E 2 10.669 3.560 6.591 1.00 0.00 H -HETATM 590 C4' RU E 2 8.943 4.450 5.609 1.00 0.00 C -HETATM 591 H4' RU E 2 8.754 5.286 6.234 1.00 0.00 H -HETATM 592 O4' RU E 2 7.730 4.025 5.060 1.00 0.00 O -HETATM 593 C1' RU E 2 7.997 3.598 3.726 1.00 0.00 C -HETATM 594 H1' RU E 2 8.000 2.516 3.725 1.00 0.00 H -HETATM 595 N1 RU E 2 6.926 4.197 2.789 1.00 0.00 N -HETATM 596 C6 RU E 2 6.201 3.347 1.934 1.00 0.00 C -HETATM 597 H6 RU E 2 6.372 2.306 1.908 1.00 0.00 H -HETATM 598 C5 RU E 2 5.272 3.898 1.129 1.00 0.00 C -HETATM 599 H5 RU E 2 4.653 3.315 0.441 1.00 0.00 H -HETATM 600 C4 RU E 2 4.934 5.292 1.085 1.00 0.00 C -HETATM 601 O4 RU E 2 4.089 5.858 0.405 1.00 0.00 O -HETATM 602 N3 RU E 2 5.687 6.025 2.024 1.00 0.00 N -HETATM 603 H3 RU E 2 5.382 6.998 2.041 1.00 0.00 H -HETATM 604 C2 RU E 2 6.639 5.567 2.886 1.00 0.00 C -HETATM 605 O2 RU E 2 7.164 6.397 3.597 1.00 0.00 O -HETATM 606 C3' RU E 2 9.764 5.004 4.478 1.00 0.00 C -HETATM 607 H3' RU E 2 9.373 5.986 4.272 1.00 0.00 H -HETATM 608 C2' RU E 2 9.431 4.011 3.348 1.00 0.00 C -HETATM 609 H2'1 RU E 2 9.423 4.609 2.338 1.00 0.00 H -HETATM 610 O2' RU E 2 10.383 2.914 3.257 1.00 0.00 O -HETATM 611 HO'2 RU E 2 11.243 3.273 3.538 1.00 0.00 H -HETATM 612 O3' RU E 2 11.094 5.269 4.850 1.00 0.00 O -HETATM 613 P RU3 E 3 11.953 6.430 3.985 1.00 0.00 P -HETATM 614 O1P RU3 E 3 13.376 6.400 4.383 1.00 0.00 O -HETATM 615 O2P RU3 E 3 11.233 7.687 4.119 1.00 0.00 O -HETATM 616 O5' RU3 E 3 11.846 6.031 2.511 1.00 0.00 O -HETATM 617 C5' RU3 E 3 10.888 6.593 1.586 1.00 0.00 C -HETATM 618 H5'1 RU3 E 3 11.073 7.658 1.310 1.00 0.00 H -HETATM 619 H5'2 RU3 E 3 9.866 6.524 1.951 1.00 0.00 H -HETATM 620 C4' RU3 E 3 10.839 5.678 0.375 1.00 0.00 C -HETATM 621 H4' RU3 E 3 11.471 4.848 0.649 1.00 0.00 H -HETATM 622 O4' RU3 E 3 9.550 5.123 0.078 1.00 0.00 O -HETATM 623 C1' RU3 E 3 9.393 4.987 -1.324 1.00 0.00 C -HETATM 624 H1' RU3 E 3 9.819 4.058 -1.642 1.00 0.00 H -HETATM 625 N1 RU3 E 3 7.911 5.053 -1.730 1.00 0.00 N -HETATM 626 C6 RU3 E 3 7.385 4.032 -2.461 1.00 0.00 C -HETATM 627 H6 RU3 E 3 7.950 3.137 -2.757 1.00 0.00 H -HETATM 628 C5 RU3 E 3 6.120 4.177 -3.052 1.00 0.00 C -HETATM 629 H5 RU3 E 3 5.704 3.409 -3.629 1.00 0.00 H -HETATM 630 C4 RU3 E 3 5.255 5.308 -2.723 1.00 0.00 C -HETATM 631 O4 RU3 E 3 4.127 5.472 -3.087 1.00 0.00 O -HETATM 632 N3 RU3 E 3 5.888 6.193 -1.840 1.00 0.00 N -HETATM 633 H3 RU3 E 3 5.278 6.983 -1.531 1.00 0.00 H -HETATM 634 C2 RU3 E 3 7.145 6.147 -1.314 1.00 0.00 C -HETATM 635 O2 RU3 E 3 7.624 6.988 -0.533 1.00 0.00 O -HETATM 636 C3' RU3 E 3 11.345 6.384 -0.932 1.00 0.00 C -HETATM 637 H3' RU3 E 3 11.367 7.468 -0.743 1.00 0.00 H -HETATM 638 C2' RU3 E 3 10.210 6.100 -1.940 1.00 0.00 C -HETATM 639 H2'1 RU3 E 3 9.623 6.974 -2.025 1.00 0.00 H -HETATM 640 O2' RU3 E 3 10.699 5.794 -3.272 1.00 0.00 O -HETATM 641 HO'2 RU3 E 3 10.971 6.614 -3.754 1.00 0.00 H -HETATM 642 O3' RU3 E 3 12.645 5.810 -1.188 1.00 0.00 O -HETATM 643 H3T RU3 E 3 12.645 4.843 -1.098 1.00 0.00 H +HETATM 555 H5T RU5 E 1 10.359 9.993 -2.446 1.00 0.00 H +HETATM 556 O5' RU5 E 1 10.860 9.390 -2.958 1.00 0.00 O +HETATM 557 C5' RU5 E 1 9.929 8.418 -3.316 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 9.159 8.948 -3.944 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.286 8.203 -2.501 1.00 0.00 H +HETATM 560 C4' RU5 E 1 10.540 7.194 -4.026 1.00 0.00 C +HETATM 561 H4' RU5 E 1 11.581 7.482 -4.218 1.00 0.00 H +HETATM 562 O4' RU5 E 1 10.456 5.939 -3.327 1.00 0.00 O +HETATM 563 C1' RU5 E 1 9.371 5.252 -3.890 1.00 0.00 C +HETATM 564 H1' RU5 E 1 9.712 4.364 -4.500 1.00 0.00 H +HETATM 565 N1 RU5 E 1 8.459 4.780 -2.748 1.00 0.00 N +HETATM 566 C6 RU5 E 1 7.051 4.841 -2.823 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.506 5.215 -3.728 1.00 0.00 H +HETATM 568 C5 RU5 E 1 6.339 4.815 -1.650 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.273 5.085 -1.515 1.00 0.00 H +HETATM 570 C4 RU5 E 1 6.974 4.314 -0.413 1.00 0.00 C +HETATM 571 O4 RU5 E 1 6.457 4.243 0.694 1.00 0.00 O +HETATM 572 N3 RU5 E 1 8.246 3.794 -0.605 1.00 0.00 N +HETATM 573 H3 RU5 E 1 8.613 3.187 0.157 1.00 0.00 H +HETATM 574 C2 RU5 E 1 9.056 3.973 -1.712 1.00 0.00 C +HETATM 575 O2 RU5 E 1 10.130 3.426 -1.845 1.00 0.00 O +HETATM 576 C3' RU5 E 1 9.743 7.042 -5.305 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.327 8.004 -5.670 1.00 0.00 H +HETATM 578 C2' RU5 E 1 8.621 6.124 -4.884 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.841 6.744 -4.437 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.866 5.544 -5.881 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 8.011 4.594 -5.861 1.00 0.00 H +HETATM 582 O3' RU5 E 1 10.654 6.481 -6.350 1.00 0.00 O +HETATM 583 P RU E 2 11.484 7.489 -7.295 1.00 0.00 P +HETATM 584 O1P RU E 2 12.145 6.659 -8.333 1.00 0.00 O +HETATM 585 O2P RU E 2 12.269 8.437 -6.495 1.00 0.00 O +HETATM 586 O5' RU E 2 10.332 8.279 -8.067 1.00 0.00 O +HETATM 587 C5' RU E 2 9.311 7.610 -8.857 1.00 0.00 C +HETATM 588 H5'1 RU E 2 8.950 6.780 -8.344 1.00 0.00 H +HETATM 589 H5'2 RU E 2 9.614 7.241 -9.824 1.00 0.00 H +HETATM 590 C4' RU E 2 8.214 8.679 -9.162 1.00 0.00 C +HETATM 591 H4' RU E 2 8.788 9.560 -9.440 1.00 0.00 H +HETATM 592 O4' RU E 2 7.311 8.789 -8.084 1.00 0.00 O +HETATM 593 C1' RU E 2 6.376 7.696 -8.272 1.00 0.00 C +HETATM 594 H1' RU E 2 6.928 6.795 -7.915 1.00 0.00 H +HETATM 595 N1 RU E 2 5.037 7.845 -7.457 1.00 0.00 N +HETATM 596 C6 RU E 2 4.615 6.876 -6.609 1.00 0.00 C +HETATM 597 H6 RU E 2 5.315 6.127 -6.448 1.00 0.00 H +HETATM 598 C5 RU E 2 3.369 6.843 -6.175 1.00 0.00 C +HETATM 599 H5 RU E 2 3.072 6.029 -5.522 1.00 0.00 H +HETATM 600 C4 RU E 2 2.387 7.901 -6.443 1.00 0.00 C +HETATM 601 O4 RU E 2 1.226 7.998 -6.033 1.00 0.00 O +HETATM 602 N3 RU E 2 2.971 8.969 -7.074 1.00 0.00 N +HETATM 603 H3 RU E 2 2.453 9.828 -7.090 1.00 0.00 H +HETATM 604 C2 RU E 2 4.199 8.956 -7.715 1.00 0.00 C +HETATM 605 O2 RU E 2 4.469 9.878 -8.468 1.00 0.00 O +HETATM 606 C3' RU E 2 7.257 8.517 -10.354 1.00 0.00 C +HETATM 607 H3' RU E 2 6.734 9.431 -10.447 1.00 0.00 H +HETATM 608 C2' RU E 2 6.254 7.484 -9.786 1.00 0.00 C +HETATM 609 H2'1 RU E 2 5.285 7.678 -10.151 1.00 0.00 H +HETATM 610 O2' RU E 2 6.474 6.128 -10.156 1.00 0.00 O +HETATM 611 HO'2 RU E 2 7.111 5.869 -9.441 1.00 0.00 H +HETATM 612 O3' RU E 2 7.834 8.244 -11.628 1.00 0.00 O +HETATM 613 P RU3 E 3 7.372 8.884 -12.997 1.00 0.00 P +HETATM 614 O1P RU3 E 3 8.013 8.259 -14.214 1.00 0.00 O +HETATM 615 O2P RU3 E 3 7.393 10.364 -12.916 1.00 0.00 O +HETATM 616 O5' RU3 E 3 5.808 8.421 -13.123 1.00 0.00 O +HETATM 617 C5' RU3 E 3 5.417 7.113 -13.063 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 4.598 7.073 -12.314 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 6.246 6.554 -12.656 1.00 0.00 H +HETATM 620 C4' RU3 E 3 5.119 6.437 -14.414 1.00 0.00 C +HETATM 621 H4' RU3 E 3 6.024 6.163 -14.862 1.00 0.00 H +HETATM 622 O4' RU3 E 3 4.371 5.233 -14.163 1.00 0.00 O +HETATM 623 C1' RU3 E 3 3.034 5.421 -14.452 1.00 0.00 C +HETATM 624 H1' RU3 E 3 2.922 4.930 -15.468 1.00 0.00 H +HETATM 625 N1 RU3 E 3 2.095 4.907 -13.455 1.00 0.00 N +HETATM 626 C6 RU3 E 3 1.938 5.633 -12.314 1.00 0.00 C +HETATM 627 H6 RU3 E 3 2.630 6.373 -12.005 1.00 0.00 H +HETATM 628 C5 RU3 E 3 0.789 5.454 -11.478 1.00 0.00 C +HETATM 629 H5 RU3 E 3 0.606 6.193 -10.638 1.00 0.00 H +HETATM 630 C4 RU3 E 3 -0.136 4.425 -11.847 1.00 0.00 C +HETATM 631 O4 RU3 E 3 -1.271 4.349 -11.476 1.00 0.00 O +HETATM 632 N3 RU3 E 3 0.278 3.579 -12.851 1.00 0.00 N +HETATM 633 H3 RU3 E 3 -0.225 2.807 -13.076 1.00 0.00 H +HETATM 634 C2 RU3 E 3 1.310 3.803 -13.693 1.00 0.00 C +HETATM 635 O2 RU3 E 3 1.464 3.020 -14.644 1.00 0.00 O +HETATM 636 C3' RU3 E 3 4.208 7.280 -15.367 1.00 0.00 C +HETATM 637 H3' RU3 E 3 4.339 8.406 -15.311 1.00 0.00 H +HETATM 638 C2' RU3 E 3 2.809 6.864 -14.842 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 2.621 7.428 -13.943 1.00 0.00 H +HETATM 640 O2' RU3 E 3 1.745 7.015 -15.711 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 1.792 6.235 -16.308 1.00 0.00 H +HETATM 642 O3' RU3 E 3 4.313 7.005 -16.795 1.00 0.00 O +HETATM 643 H3T RU3 E 3 3.568 7.492 -17.194 1.00 0.00 H TER 644 RU3 E 3 -HETATM 645 H5T RAN F 1 9.072 -14.592 8.583 1.00 0.00 H -HETATM 646 O5' RAN F 1 9.912 -14.129 8.506 1.00 0.00 O -HETATM 647 C5' RAN F 1 9.558 -12.819 8.079 1.00 0.00 C -HETATM 648 H5'1 RAN F 1 8.847 -12.441 8.826 1.00 0.00 H -HETATM 649 H5'2 RAN F 1 8.978 -12.999 7.200 1.00 0.00 H -HETATM 650 C4' RAN F 1 10.674 -11.754 7.983 1.00 0.00 C -HETATM 651 H4' RAN F 1 11.380 -12.125 7.285 1.00 0.00 H -HETATM 652 O4' RAN F 1 10.255 -10.499 7.491 1.00 0.00 O -HETATM 653 C1' RAN F 1 10.728 -9.400 8.300 1.00 0.00 C -HETATM 654 H1' RAN F 1 11.725 -9.168 7.946 1.00 0.00 H -HETATM 655 N9 RAN F 1 9.879 -8.144 8.344 1.00 0.00 N -HETATM 656 C8 RAN F 1 9.978 -7.013 9.141 1.00 0.00 C -HETATM 657 H8 RAN F 1 10.660 -7.004 9.981 1.00 0.00 H -HETATM 658 N7 RAN F 1 9.141 -6.074 8.898 1.00 0.00 N -HETATM 659 C5 RAN F 1 8.380 -6.552 7.807 1.00 0.00 C -HETATM 660 C6 RAN F 1 7.324 -5.993 6.984 1.00 0.00 C -HETATM 661 N6 RAN F 1 6.797 -4.792 7.024 1.00 0.00 N -HETATM 662 H61 RAN F 1 6.272 -4.464 6.226 1.00 0.00 H -HETATM 663 H62 RAN F 1 7.236 -4.091 7.609 1.00 0.00 H -HETATM 664 N1 RAN F 1 6.834 -6.733 5.975 1.00 0.00 N -HETATM 665 C2 RAN F 1 7.383 -7.941 5.774 1.00 0.00 C -HETATM 666 H2 RAN F 1 6.964 -8.501 4.919 1.00 0.00 H -HETATM 667 N3 RAN F 1 8.358 -8.553 6.424 1.00 0.00 N -HETATM 668 C4 RAN F 1 8.832 -7.805 7.506 1.00 0.00 C -HETATM 669 C3' RAN F 1 11.449 -11.450 9.309 1.00 0.00 C -HETATM 670 H3' RAN F 1 11.066 -12.105 10.000 1.00 0.00 H -HETATM 671 C2' RAN F 1 10.981 -9.999 9.655 1.00 0.00 C -HETATM 672 H2'1 RAN F 1 10.019 -10.018 10.088 1.00 0.00 H -HETATM 673 O2' RAN F 1 11.941 -9.321 10.468 1.00 0.00 O -HETATM 674 HO'2 RAN F 1 11.407 -8.905 11.208 1.00 0.00 H -HETATM 675 O3' RAN F 1 12.859 -11.686 9.077 1.00 0.00 O -HETATM 676 H3T RAN F 1 13.270 -10.813 8.869 1.00 0.00 H +HETATM 645 H5T RAN F 1 7.370 9.898 11.244 1.00 0.00 H +HETATM 646 O5' RAN F 1 7.326 10.648 10.650 1.00 0.00 O +HETATM 647 C5' RAN F 1 7.381 10.226 9.306 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 7.914 10.999 8.753 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 6.342 10.111 8.871 1.00 0.00 H +HETATM 650 C4' RAN F 1 8.203 8.940 9.001 1.00 0.00 C +HETATM 651 H4' RAN F 1 8.581 8.481 9.949 1.00 0.00 H +HETATM 652 O4' RAN F 1 7.316 8.045 8.363 1.00 0.00 O +HETATM 653 C1' RAN F 1 8.215 6.957 7.914 1.00 0.00 C +HETATM 654 H1' RAN F 1 8.129 6.094 8.633 1.00 0.00 H +HETATM 655 N9 RAN F 1 7.924 6.294 6.604 1.00 0.00 N +HETATM 656 C8 RAN F 1 8.497 6.526 5.403 1.00 0.00 C +HETATM 657 H8 RAN F 1 9.361 7.149 5.186 1.00 0.00 H +HETATM 658 N7 RAN F 1 7.950 5.768 4.479 1.00 0.00 N +HETATM 659 C5 RAN F 1 7.107 4.882 5.121 1.00 0.00 C +HETATM 660 C6 RAN F 1 6.237 3.825 4.746 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.098 3.413 3.510 1.00 0.00 N +HETATM 662 H61 RAN F 1 5.555 2.599 3.296 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.375 4.027 2.688 1.00 0.00 H +HETATM 664 N1 RAN F 1 5.476 3.158 5.610 1.00 0.00 N +HETATM 665 C2 RAN F 1 5.590 3.570 6.860 1.00 0.00 C +HETATM 666 H2 RAN F 1 4.922 3.124 7.565 1.00 0.00 H +HETATM 667 N3 RAN F 1 6.310 4.564 7.370 1.00 0.00 N +HETATM 668 C4 RAN F 1 7.011 5.223 6.430 1.00 0.00 C +HETATM 669 C3' RAN F 1 9.420 9.008 8.121 1.00 0.00 C +HETATM 670 H3' RAN F 1 8.968 9.365 7.181 1.00 0.00 H +HETATM 671 C2' RAN F 1 9.638 7.538 7.933 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.080 7.440 6.999 1.00 0.00 H +HETATM 673 O2' RAN F 1 10.341 6.894 9.026 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.362 5.942 8.973 1.00 0.00 H +HETATM 675 O3' RAN F 1 10.432 9.926 8.605 1.00 0.00 O +HETATM 676 H3T RAN F 1 9.987 10.660 9.030 1.00 0.00 H TER 677 RAN F 1 -HETATM 678 H5T RCN G 1 7.008 12.185 13.941 1.00 0.00 H -HETATM 679 O5' RCN G 1 7.685 11.557 14.184 1.00 0.00 O -HETATM 680 C5' RCN G 1 7.879 10.621 13.121 1.00 0.00 C -HETATM 681 H5'1 RCN G 1 8.470 11.012 12.322 1.00 0.00 H -HETATM 682 H5'2 RCN G 1 6.892 10.453 12.748 1.00 0.00 H -HETATM 683 C4' RCN G 1 8.376 9.250 13.672 1.00 0.00 C -HETATM 684 H4' RCN G 1 7.890 8.907 14.573 1.00 0.00 H -HETATM 685 O4' RCN G 1 8.082 8.237 12.675 1.00 0.00 O -HETATM 686 C1' RCN G 1 9.098 7.355 12.407 1.00 0.00 C -HETATM 687 H1' RCN G 1 8.672 6.344 12.646 1.00 0.00 H -HETATM 688 N1 RCN G 1 9.527 7.280 10.971 1.00 0.00 N -HETATM 689 C6 RCN G 1 9.221 6.154 10.286 1.00 0.00 C -HETATM 690 H6 RCN G 1 8.918 5.213 10.772 1.00 0.00 H -HETATM 691 C5 RCN G 1 9.342 6.154 8.958 1.00 0.00 C -HETATM 692 H5 RCN G 1 9.129 5.276 8.337 1.00 0.00 H -HETATM 693 C4 RCN G 1 9.888 7.275 8.274 1.00 0.00 C -HETATM 694 N4 RCN G 1 10.113 7.217 6.980 1.00 0.00 N -HETATM 695 H41 RCN G 1 10.574 7.993 6.522 1.00 0.00 H -HETATM 696 H42 RCN G 1 10.079 6.351 6.517 1.00 0.00 H -HETATM 697 N3 RCN G 1 10.137 8.384 8.905 1.00 0.00 N -HETATM 698 C2 RCN G 1 9.909 8.477 10.227 1.00 0.00 C -HETATM 699 O2 RCN G 1 10.155 9.564 10.748 1.00 0.00 O -HETATM 700 C3' RCN G 1 9.939 9.195 13.827 1.00 0.00 C -HETATM 701 H3' RCN G 1 10.433 9.840 13.118 1.00 0.00 H -HETATM 702 C2' RCN G 1 10.211 7.732 13.425 1.00 0.00 C -HETATM 703 H2'1 RCN G 1 11.157 7.786 12.915 1.00 0.00 H -HETATM 704 O2' RCN G 1 10.355 6.727 14.368 1.00 0.00 O -HETATM 705 HO'2 RCN G 1 10.003 5.924 13.946 1.00 0.00 H -HETATM 706 O3' RCN G 1 10.353 9.532 15.183 1.00 0.00 O -HETATM 707 H3T RCN G 1 10.416 8.701 15.598 1.00 0.00 H +HETATM 678 H5T RCN G 1 -0.371 -16.739 8.178 1.00 0.00 H +HETATM 679 O5' RCN G 1 0.567 -16.923 8.108 1.00 0.00 O +HETATM 680 C5' RCN G 1 1.291 -16.100 7.133 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 1.584 -15.248 7.729 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 0.554 -15.801 6.433 1.00 0.00 H +HETATM 683 C4' RCN G 1 2.425 -16.816 6.460 1.00 0.00 C +HETATM 684 H4' RCN G 1 2.076 -17.781 6.176 1.00 0.00 H +HETATM 685 O4' RCN G 1 2.775 -16.067 5.279 1.00 0.00 O +HETATM 686 C1' RCN G 1 4.224 -15.948 5.171 1.00 0.00 C +HETATM 687 H1' RCN G 1 4.670 -16.883 4.826 1.00 0.00 H +HETATM 688 N1 RCN G 1 4.603 -14.877 4.176 1.00 0.00 N +HETATM 689 C6 RCN G 1 4.272 -13.533 4.336 1.00 0.00 C +HETATM 690 H6 RCN G 1 3.688 -13.237 5.193 1.00 0.00 H +HETATM 691 C5 RCN G 1 4.862 -12.592 3.586 1.00 0.00 C +HETATM 692 H5 RCN G 1 4.538 -11.560 3.822 1.00 0.00 H +HETATM 693 C4 RCN G 1 5.628 -13.013 2.459 1.00 0.00 C +HETATM 694 N4 RCN G 1 5.999 -12.118 1.631 1.00 0.00 N +HETATM 695 H41 RCN G 1 6.276 -12.474 0.730 1.00 0.00 H +HETATM 696 H42 RCN G 1 5.697 -11.160 1.762 1.00 0.00 H +HETATM 697 N3 RCN G 1 5.926 -14.309 2.254 1.00 0.00 N +HETATM 698 C2 RCN G 1 5.468 -15.225 3.140 1.00 0.00 C +HETATM 699 O2 RCN G 1 5.762 -16.418 2.907 1.00 0.00 O +HETATM 700 C3' RCN G 1 3.732 -16.859 7.311 1.00 0.00 C +HETATM 701 H3' RCN G 1 3.366 -16.519 8.299 1.00 0.00 H +HETATM 702 C2' RCN G 1 4.616 -15.787 6.680 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 4.236 -14.800 6.985 1.00 0.00 H +HETATM 704 O2' RCN G 1 5.965 -15.948 7.011 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 6.111 -16.859 7.175 1.00 0.00 H +HETATM 706 O3' RCN G 1 4.287 -18.218 7.334 1.00 0.00 O +HETATM 707 H3T RCN G 1 4.877 -18.279 6.580 1.00 0.00 H TER 708 RCN G 1 -HETATM 709 H5T RGN H 1 10.214 -13.371 -9.717 1.00 0.00 H -HETATM 710 O5' RGN H 1 10.274 -13.773 -8.793 1.00 0.00 O -HETATM 711 C5' RGN H 1 9.289 -13.059 -7.996 1.00 0.00 C -HETATM 712 H5'1 RGN H 1 8.261 -13.312 -8.236 1.00 0.00 H -HETATM 713 H5'2 RGN H 1 9.392 -11.968 -8.258 1.00 0.00 H -HETATM 714 C4' RGN H 1 9.596 -13.189 -6.492 1.00 0.00 C -HETATM 715 H4' RGN H 1 10.343 -12.405 -6.169 1.00 0.00 H -HETATM 716 O4' RGN H 1 8.335 -12.821 -5.884 1.00 0.00 O -HETATM 717 C1' RGN H 1 8.214 -13.584 -4.744 1.00 0.00 C -HETATM 718 H1' RGN H 1 8.958 -13.302 -4.067 1.00 0.00 H -HETATM 719 N9 RGN H 1 6.849 -13.460 -4.086 1.00 0.00 N -HETATM 720 C8 RGN H 1 6.132 -14.518 -3.446 1.00 0.00 C -HETATM 721 H8 RGN H 1 6.482 -15.562 -3.433 1.00 0.00 H -HETATM 722 N7 RGN H 1 4.949 -14.179 -3.168 1.00 0.00 N -HETATM 723 C5 RGN H 1 4.873 -12.826 -3.490 1.00 0.00 C -HETATM 724 C6 RGN H 1 3.768 -11.902 -3.314 1.00 0.00 C -HETATM 725 O6 RGN H 1 2.639 -12.013 -2.792 1.00 0.00 O -HETATM 726 N1 RGN H 1 4.145 -10.607 -3.648 1.00 0.00 N -HETATM 727 H1 RGN H 1 3.468 -9.853 -3.406 1.00 0.00 H -HETATM 728 C2 RGN H 1 5.353 -10.187 -4.049 1.00 0.00 C -HETATM 729 N2 RGN H 1 5.383 -8.912 -4.112 1.00 0.00 N -HETATM 730 H21 RGN H 1 4.602 -8.273 -3.840 1.00 0.00 H -HETATM 731 H22 RGN H 1 6.073 -8.415 -4.693 1.00 0.00 H -HETATM 732 N3 RGN H 1 6.399 -11.057 -4.208 1.00 0.00 N -HETATM 733 C4 RGN H 1 6.098 -12.360 -3.929 1.00 0.00 C -HETATM 734 C3' RGN H 1 9.880 -14.643 -6.023 1.00 0.00 C -HETATM 735 H3' RGN H 1 10.222 -15.257 -6.836 1.00 0.00 H -HETATM 736 C2' RGN H 1 8.555 -14.967 -5.309 1.00 0.00 C -HETATM 737 H2'1 RGN H 1 7.832 -15.272 -6.022 1.00 0.00 H -HETATM 738 O2' RGN H 1 8.602 -16.137 -4.427 1.00 0.00 O -HETATM 739 HO'2 RGN H 1 8.096 -15.902 -3.674 1.00 0.00 H -HETATM 740 O3' RGN H 1 11.027 -14.592 -5.181 1.00 0.00 O -HETATM 741 H3T RGN H 1 11.502 -13.788 -5.376 1.00 0.00 H +HETATM 709 H5T RGN H 1 17.023 -6.272 -1.650 1.00 0.00 H +HETATM 710 O5' RGN H 1 17.173 -5.568 -2.303 1.00 0.00 O +HETATM 711 C5' RGN H 1 16.215 -4.509 -2.111 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 16.156 -4.277 -1.022 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 15.197 -4.769 -2.407 1.00 0.00 H +HETATM 714 C4' RGN H 1 16.490 -3.189 -2.918 1.00 0.00 C +HETATM 715 H4' RGN H 1 16.099 -3.343 -3.936 1.00 0.00 H +HETATM 716 O4' RGN H 1 15.722 -2.216 -2.249 1.00 0.00 O +HETATM 717 C1' RGN H 1 16.464 -1.012 -2.034 1.00 0.00 C +HETATM 718 H1' RGN H 1 16.542 -0.506 -3.014 1.00 0.00 H +HETATM 719 N9 RGN H 1 15.939 -0.064 -0.957 1.00 0.00 N +HETATM 720 C8 RGN H 1 16.729 0.491 -0.007 1.00 0.00 C +HETATM 721 H8 RGN H 1 17.677 0.179 0.283 1.00 0.00 H +HETATM 722 N7 RGN H 1 16.141 1.468 0.673 1.00 0.00 N +HETATM 723 C5 RGN H 1 14.780 1.471 0.194 1.00 0.00 C +HETATM 724 C6 RGN H 1 13.650 2.265 0.519 1.00 0.00 C +HETATM 725 O6 RGN H 1 13.458 3.054 1.475 1.00 0.00 O +HETATM 726 N1 RGN H 1 12.643 2.193 -0.444 1.00 0.00 N +HETATM 727 H1 RGN H 1 11.714 2.557 -0.250 1.00 0.00 H +HETATM 728 C2 RGN H 1 12.618 1.248 -1.399 1.00 0.00 C +HETATM 729 N2 RGN H 1 11.414 0.944 -1.824 1.00 0.00 N +HETATM 730 H21 RGN H 1 10.774 1.703 -1.808 1.00 0.00 H +HETATM 731 H22 RGN H 1 11.335 0.108 -2.261 1.00 0.00 H +HETATM 732 N3 RGN H 1 13.575 0.380 -1.629 1.00 0.00 N +HETATM 733 C4 RGN H 1 14.718 0.541 -0.813 1.00 0.00 C +HETATM 734 C3' RGN H 1 17.950 -2.692 -2.801 1.00 0.00 C +HETATM 735 H3' RGN H 1 18.593 -3.429 -2.481 1.00 0.00 H +HETATM 736 C2' RGN H 1 17.797 -1.615 -1.691 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 17.603 -2.088 -0.716 1.00 0.00 H +HETATM 738 O2' RGN H 1 18.873 -0.664 -1.579 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 19.656 -1.176 -1.403 1.00 0.00 H +HETATM 740 O3' RGN H 1 18.445 -2.191 -4.050 1.00 0.00 O +HETATM 741 H3T RGN H 1 18.651 -2.908 -4.672 1.00 0.00 H TER 742 RGN H 1 -HETATM 743 H5T RUN I 1 14.701 6.412 -10.300 1.00 0.00 H -HETATM 744 O5' RUN I 1 15.393 6.166 -9.621 1.00 0.00 O -HETATM 745 C5' RUN I 1 14.745 5.046 -9.015 1.00 0.00 C -HETATM 746 H5'1 RUN I 1 15.029 4.069 -9.465 1.00 0.00 H -HETATM 747 H5'2 RUN I 1 13.675 5.204 -8.994 1.00 0.00 H -HETATM 748 C4' RUN I 1 15.206 4.966 -7.527 1.00 0.00 C -HETATM 749 H4' RUN I 1 15.658 5.876 -7.186 1.00 0.00 H -HETATM 750 O4' RUN I 1 14.015 4.823 -6.670 1.00 0.00 O -HETATM 751 C1' RUN I 1 14.229 4.023 -5.567 1.00 0.00 C -HETATM 752 H1' RUN I 1 14.242 4.676 -4.693 1.00 0.00 H -HETATM 753 N1 RUN I 1 13.136 3.098 -5.263 1.00 0.00 N -HETATM 754 C6 RUN I 1 12.501 2.978 -4.061 1.00 0.00 C -HETATM 755 H6 RUN I 1 12.535 3.855 -3.390 1.00 0.00 H -HETATM 756 C5 RUN I 1 11.872 1.860 -3.655 1.00 0.00 C -HETATM 757 H5 RUN I 1 11.404 1.740 -2.696 1.00 0.00 H -HETATM 758 C4 RUN I 1 11.727 0.698 -4.528 1.00 0.00 C -HETATM 759 O4 RUN I 1 11.574 -0.458 -4.108 1.00 0.00 O -HETATM 760 N3 RUN I 1 12.047 0.969 -5.827 1.00 0.00 N -HETATM 761 H3 RUN I 1 11.676 0.331 -6.492 1.00 0.00 H -HETATM 762 C2 RUN I 1 12.827 2.088 -6.193 1.00 0.00 C -HETATM 763 O2 RUN I 1 13.383 2.077 -7.277 1.00 0.00 O -HETATM 764 C3' RUN I 1 16.016 3.745 -7.223 1.00 0.00 C -HETATM 765 H3' RUN I 1 15.715 2.888 -7.809 1.00 0.00 H -HETATM 766 C2' RUN I 1 15.650 3.403 -5.726 1.00 0.00 C -HETATM 767 H2'1 RUN I 1 15.672 2.325 -5.429 1.00 0.00 H -HETATM 768 O2' RUN I 1 16.423 4.128 -4.722 1.00 0.00 O -HETATM 769 HO'2 RUN I 1 16.610 5.019 -5.077 1.00 0.00 H -HETATM 770 O3' RUN I 1 17.400 3.829 -7.579 1.00 0.00 O -HETATM 771 H3T RUN I 1 17.865 4.349 -6.933 1.00 0.00 H +HETATM 743 H5T RUN I 1 15.240 1.170 8.610 1.00 0.00 H +HETATM 744 O5' RUN I 1 14.704 0.328 8.576 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.201 0.282 7.221 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.089 0.156 6.679 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.648 1.179 6.955 1.00 0.00 H +HETATM 748 C4' RUN I 1 13.260 -0.871 6.881 1.00 0.00 C +HETATM 749 H4' RUN I 1 13.116 -1.496 7.731 1.00 0.00 H +HETATM 750 O4' RUN I 1 11.927 -0.487 6.516 1.00 0.00 O +HETATM 751 C1' RUN I 1 11.390 -1.331 5.511 1.00 0.00 C +HETATM 752 H1' RUN I 1 10.593 -1.919 5.900 1.00 0.00 H +HETATM 753 N1 RUN I 1 10.966 -0.590 4.317 1.00 0.00 N +HETATM 754 C6 RUN I 1 9.708 -0.824 3.862 1.00 0.00 C +HETATM 755 H6 RUN I 1 9.172 -1.679 4.275 1.00 0.00 H +HETATM 756 C5 RUN I 1 9.119 -0.102 2.875 1.00 0.00 C +HETATM 757 H5 RUN I 1 8.120 -0.393 2.524 1.00 0.00 H +HETATM 758 C4 RUN I 1 9.818 1.072 2.358 1.00 0.00 C +HETATM 759 O4 RUN I 1 9.380 1.925 1.631 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.105 1.183 2.772 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.679 1.902 2.432 1.00 0.00 H +HETATM 762 C2 RUN I 1 11.685 0.435 3.736 1.00 0.00 C +HETATM 763 O2 RUN I 1 12.815 0.798 4.065 1.00 0.00 O +HETATM 764 C3' RUN I 1 13.793 -1.650 5.715 1.00 0.00 C +HETATM 765 H3' RUN I 1 14.168 -0.990 4.971 1.00 0.00 H +HETATM 766 C2' RUN I 1 12.507 -2.278 5.094 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 12.639 -2.380 4.004 1.00 0.00 H +HETATM 768 O2' RUN I 1 12.215 -3.572 5.666 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 11.944 -3.421 6.602 1.00 0.00 H +HETATM 770 O3' RUN I 1 14.880 -2.529 6.027 1.00 0.00 O +HETATM 771 H3T RUN I 1 15.104 -3.064 5.232 1.00 0.00 H TER 772 RUN I 1 ENDMDL MODEL 4 -HETATM 1 H5T RA5 A 1 -9.189 -14.239 1.510 1.00 0.00 H -HETATM 2 O5' RA5 A 1 -9.768 -14.002 2.246 1.00 0.00 O -HETATM 3 C5' RA5 A 1 -10.395 -12.832 1.795 1.00 0.00 C -HETATM 4 H5'1 RA5 A 1 -11.396 -13.017 1.460 1.00 0.00 H -HETATM 5 H5'2 RA5 A 1 -9.856 -12.287 1.021 1.00 0.00 H -HETATM 6 C4' RA5 A 1 -10.583 -11.819 2.985 1.00 0.00 C -HETATM 7 H4' RA5 A 1 -10.822 -12.508 3.871 1.00 0.00 H -HETATM 8 O4' RA5 A 1 -9.436 -11.071 3.289 1.00 0.00 O -HETATM 9 C1' RA5 A 1 -9.811 -10.067 4.235 1.00 0.00 C -HETATM 10 H1' RA5 A 1 -9.521 -10.420 5.215 1.00 0.00 H -HETATM 11 N9 RA5 A 1 -9.156 -8.723 4.068 1.00 0.00 N -HETATM 12 C8 RA5 A 1 -9.042 -7.809 2.978 1.00 0.00 C -HETATM 13 H8 RA5 A 1 -9.591 -7.932 2.088 1.00 0.00 H -HETATM 14 N7 RA5 A 1 -8.186 -6.825 3.201 1.00 0.00 N -HETATM 15 C5 RA5 A 1 -7.717 -7.041 4.507 1.00 0.00 C -HETATM 16 C6 RA5 A 1 -6.872 -6.284 5.347 1.00 0.00 C -HETATM 17 N6 RA5 A 1 -6.581 -5.020 5.054 1.00 0.00 N -HETATM 18 H61 RA5 A 1 -5.954 -4.615 5.738 1.00 0.00 H -HETATM 19 H62 RA5 A 1 -6.780 -4.518 4.168 1.00 0.00 H -HETATM 20 N1 RA5 A 1 -6.484 -6.764 6.513 1.00 0.00 N -HETATM 21 C2 RA5 A 1 -6.979 -7.929 6.894 1.00 0.00 C -HETATM 22 H2 RA5 A 1 -6.488 -8.391 7.724 1.00 0.00 H -HETATM 23 N3 RA5 A 1 -7.919 -8.661 6.263 1.00 0.00 N -HETATM 24 C4 RA5 A 1 -8.244 -8.183 5.022 1.00 0.00 C -HETATM 25 C3' RA5 A 1 -11.755 -10.769 2.877 1.00 0.00 C -HETATM 26 H3' RA5 A 1 -11.582 -10.114 1.975 1.00 0.00 H -HETATM 27 C2' RA5 A 1 -11.378 -10.045 4.188 1.00 0.00 C -HETATM 28 H2'1 RA5 A 1 -11.814 -9.066 4.118 1.00 0.00 H -HETATM 29 O2' RA5 A 1 -11.780 -10.611 5.455 1.00 0.00 O -HETATM 30 HO'2 RA5 A 1 -11.917 -9.855 6.066 1.00 0.00 H -HETATM 31 O3' RA5 A 1 -13.073 -11.347 2.945 1.00 0.00 O -HETATM 32 P RA A 2 -14.075 -11.044 1.684 1.00 0.00 P -HETATM 33 O1P RA A 2 -15.258 -11.923 1.940 1.00 0.00 O -HETATM 34 O2P RA A 2 -13.322 -11.214 0.482 1.00 0.00 O -HETATM 35 O5' RA A 2 -14.403 -9.462 1.972 1.00 0.00 O -HETATM 36 C5' RA A 2 -13.979 -8.347 1.078 1.00 0.00 C -HETATM 37 H5'1 RA A 2 -13.016 -7.952 1.467 1.00 0.00 H -HETATM 38 H5'2 RA A 2 -13.885 -8.624 0.068 1.00 0.00 H -HETATM 39 C4' RA A 2 -14.988 -7.225 1.139 1.00 0.00 C -HETATM 40 H4' RA A 2 -15.966 -7.747 1.203 1.00 0.00 H -HETATM 41 O4' RA A 2 -14.738 -6.329 2.235 1.00 0.00 O -HETATM 42 C1' RA A 2 -15.648 -5.268 2.141 1.00 0.00 C -HETATM 43 H1' RA A 2 -16.612 -5.396 2.719 1.00 0.00 H -HETATM 44 N9 RA A 2 -14.939 -3.991 2.511 1.00 0.00 N -HETATM 45 C8 RA A 2 -13.560 -3.853 2.601 1.00 0.00 C -HETATM 46 H8 RA A 2 -12.861 -4.637 2.313 1.00 0.00 H -HETATM 47 N7 RA A 2 -13.204 -2.685 3.152 1.00 0.00 N -HETATM 48 C5 RA A 2 -14.431 -2.068 3.427 1.00 0.00 C -HETATM 49 C6 RA A 2 -14.832 -0.751 3.815 1.00 0.00 C -HETATM 50 N6 RA A 2 -13.919 0.204 4.055 1.00 0.00 N -HETATM 51 H61 RA A 2 -14.192 1.191 3.958 1.00 0.00 H -HETATM 52 H62 RA A 2 -12.996 -0.006 3.703 1.00 0.00 H -HETATM 53 N1 RA A 2 -16.131 -0.492 4.036 1.00 0.00 N -HETATM 54 C2 RA A 2 -16.986 -1.485 3.777 1.00 0.00 C -HETATM 55 H2 RA A 2 -18.033 -1.110 4.067 1.00 0.00 H -HETATM 56 N3 RA A 2 -16.816 -2.715 3.330 1.00 0.00 N -HETATM 57 C4 RA A 2 -15.485 -2.914 3.125 1.00 0.00 C -HETATM 58 C3' RA A 2 -15.177 -6.236 0.050 1.00 0.00 C -HETATM 59 H3' RA A 2 -14.269 -5.675 -0.137 1.00 0.00 H -HETATM 60 C2' RA A 2 -16.162 -5.312 0.676 1.00 0.00 C -HETATM 61 H2'1 RA A 2 -16.067 -4.312 0.334 1.00 0.00 H -HETATM 62 O2' RA A 2 -17.523 -5.779 0.781 1.00 0.00 O -HETATM 63 HO'2 RA A 2 -18.054 -5.100 1.060 1.00 0.00 H -HETATM 64 O3' RA A 2 -15.555 -6.756 -1.181 1.00 0.00 O -HETATM 65 P RA A 3 -15.589 -5.993 -2.574 1.00 0.00 P -HETATM 66 O1P RA A 3 -16.664 -4.938 -2.659 1.00 0.00 O -HETATM 67 O2P RA A 3 -15.616 -7.060 -3.646 1.00 0.00 O -HETATM 68 O5' RA A 3 -14.092 -5.363 -2.712 1.00 0.00 O -HETATM 69 C5' RA A 3 -13.837 -4.014 -2.413 1.00 0.00 C -HETATM 70 H5'1 RA A 3 -14.691 -3.611 -1.840 1.00 0.00 H -HETATM 71 H5'2 RA A 3 -13.840 -3.449 -3.358 1.00 0.00 H -HETATM 72 C4' RA A 3 -12.518 -3.794 -1.679 1.00 0.00 C -HETATM 73 H4' RA A 3 -12.511 -4.566 -0.837 1.00 0.00 H -HETATM 74 O4' RA A 3 -11.362 -3.951 -2.470 1.00 0.00 O -HETATM 75 C1' RA A 3 -10.250 -3.517 -1.582 1.00 0.00 C -HETATM 76 H1' RA A 3 -9.814 -4.489 -1.161 1.00 0.00 H -HETATM 77 N9 RA A 3 -9.136 -2.754 -2.242 1.00 0.00 N -HETATM 78 C8 RA A 3 -9.178 -1.434 -2.691 1.00 0.00 C -HETATM 79 H8 RA A 3 -10.119 -0.884 -2.801 1.00 0.00 H -HETATM 80 N7 RA A 3 -8.026 -0.939 -2.972 1.00 0.00 N -HETATM 81 C5 RA A 3 -7.165 -1.914 -2.597 1.00 0.00 C -HETATM 82 C6 RA A 3 -5.794 -2.048 -2.541 1.00 0.00 C -HETATM 83 N6 RA A 3 -4.937 -1.101 -2.871 1.00 0.00 N -HETATM 84 H61 RA A 3 -5.210 -0.210 -3.348 1.00 0.00 H -HETATM 85 H62 RA A 3 -3.974 -1.316 -2.766 1.00 0.00 H -HETATM 86 N1 RA A 3 -5.161 -3.156 -2.176 1.00 0.00 N -HETATM 87 C2 RA A 3 -5.903 -4.196 -1.854 1.00 0.00 C -HETATM 88 H2 RA A 3 -5.332 -5.007 -1.449 1.00 0.00 H -HETATM 89 N3 RA A 3 -7.216 -4.303 -1.953 1.00 0.00 N -HETATM 90 C4 RA A 3 -7.802 -3.094 -2.303 1.00 0.00 C -HETATM 91 C3' RA A 3 -12.368 -2.424 -1.038 1.00 0.00 C -HETATM 92 H3' RA A 3 -12.297 -1.752 -1.850 1.00 0.00 H -HETATM 93 C2' RA A 3 -10.877 -2.633 -0.421 1.00 0.00 C -HETATM 94 H2'1 RA A 3 -10.274 -1.713 -0.275 1.00 0.00 H -HETATM 95 O2' RA A 3 -10.839 -3.551 0.697 1.00 0.00 O -HETATM 96 HO'2 RA A 3 -9.959 -3.417 1.027 1.00 0.00 H -HETATM 97 O3' RA A 3 -13.502 -2.181 -0.164 1.00 0.00 O -HETATM 98 P RC A 4 -14.111 -0.665 -0.083 1.00 0.00 P -HETATM 99 O1P RC A 4 -15.375 -0.652 0.690 1.00 0.00 O -HETATM 100 O2P RC A 4 -14.196 -0.313 -1.561 1.00 0.00 O -HETATM 101 O5' RC A 4 -13.009 0.233 0.612 1.00 0.00 O -HETATM 102 C5' RC A 4 -13.305 1.526 1.153 1.00 0.00 C -HETATM 103 H5'1 RC A 4 -13.905 1.494 2.077 1.00 0.00 H -HETATM 104 H5'2 RC A 4 -13.832 2.152 0.304 1.00 0.00 H -HETATM 105 C4' RC A 4 -11.900 2.214 1.587 1.00 0.00 C -HETATM 106 H4' RC A 4 -11.210 2.321 0.773 1.00 0.00 H -HETATM 107 O4' RC A 4 -11.463 1.411 2.636 1.00 0.00 O -HETATM 108 C1' RC A 4 -11.089 2.202 3.808 1.00 0.00 C -HETATM 109 H1' RC A 4 -11.458 1.620 4.628 1.00 0.00 H -HETATM 110 N1 RC A 4 -9.569 2.421 3.947 1.00 0.00 N -HETATM 111 C6 RC A 4 -8.760 1.487 3.342 1.00 0.00 C -HETATM 112 H6 RC A 4 -9.203 0.816 2.559 1.00 0.00 H -HETATM 113 C5 RC A 4 -7.436 1.393 3.695 1.00 0.00 C -HETATM 114 H5 RC A 4 -6.775 0.640 3.276 1.00 0.00 H -HETATM 115 C4 RC A 4 -6.989 2.278 4.728 1.00 0.00 C -HETATM 116 N4 RC A 4 -5.807 2.171 5.193 1.00 0.00 N -HETATM 117 H41 RC A 4 -5.584 2.806 5.983 1.00 0.00 H -HETATM 118 H42 RC A 4 -5.014 1.718 4.712 1.00 0.00 H -HETATM 119 N3 RC A 4 -7.769 3.106 5.396 1.00 0.00 N -HETATM 120 C2 RC A 4 -9.040 3.231 4.960 1.00 0.00 C -HETATM 121 O2 RC A 4 -9.773 4.097 5.459 1.00 0.00 O -HETATM 122 C3' RC A 4 -12.062 3.662 2.118 1.00 0.00 C -HETATM 123 H3' RC A 4 -11.131 4.273 1.855 1.00 0.00 H -HETATM 124 C2' RC A 4 -12.037 3.405 3.680 1.00 0.00 C -HETATM 125 H2'1 RC A 4 -11.608 4.361 4.077 1.00 0.00 H -HETATM 126 O2' RC A 4 -13.240 3.018 4.343 1.00 0.00 O -HETATM 127 HO'2 RC A 4 -13.594 2.330 3.762 1.00 0.00 H -HETATM 128 O3' RC A 4 -13.236 4.366 1.598 1.00 0.00 O -HETATM 129 P RG A 5 -13.339 5.999 1.615 1.00 0.00 P -HETATM 130 O1P RG A 5 -13.853 6.367 2.917 1.00 0.00 O -HETATM 131 O2P RG A 5 -14.055 6.516 0.350 1.00 0.00 O -HETATM 132 O5' RG A 5 -11.838 6.511 1.530 1.00 0.00 O -HETATM 133 C5' RG A 5 -11.104 7.187 2.589 1.00 0.00 C -HETATM 134 H5'1 RG A 5 -10.894 6.497 3.384 1.00 0.00 H -HETATM 135 H5'2 RG A 5 -11.702 7.945 3.114 1.00 0.00 H -HETATM 136 C4' RG A 5 -9.733 7.702 2.073 1.00 0.00 C -HETATM 137 H4' RG A 5 -9.792 7.839 0.951 1.00 0.00 H -HETATM 138 O4' RG A 5 -8.738 6.719 2.426 1.00 0.00 O -HETATM 139 C1' RG A 5 -8.090 6.948 3.649 1.00 0.00 C -HETATM 140 H1' RG A 5 -8.515 6.297 4.435 1.00 0.00 H -HETATM 141 N9 RG A 5 -6.594 6.725 3.662 1.00 0.00 N -HETATM 142 C8 RG A 5 -5.729 7.251 4.572 1.00 0.00 C -HETATM 143 H8 RG A 5 -6.075 8.042 5.218 1.00 0.00 H -HETATM 144 N7 RG A 5 -4.618 6.518 4.781 1.00 0.00 N -HETATM 145 C5 RG A 5 -4.743 5.538 3.827 1.00 0.00 C -HETATM 146 C6 RG A 5 -3.754 4.490 3.563 1.00 0.00 C -HETATM 147 O6 RG A 5 -2.629 4.347 4.093 1.00 0.00 O -HETATM 148 N1 RG A 5 -4.198 3.593 2.606 1.00 0.00 N -HETATM 149 H1 RG A 5 -3.658 2.670 2.590 1.00 0.00 H -HETATM 150 C2 RG A 5 -5.393 3.706 1.940 1.00 0.00 C -HETATM 151 N2 RG A 5 -5.731 2.863 0.983 1.00 0.00 N -HETATM 152 H21 RG A 5 -5.184 2.056 0.769 1.00 0.00 H -HETATM 153 H22 RG A 5 -6.607 3.165 0.578 1.00 0.00 H -HETATM 154 N3 RG A 5 -6.293 4.707 2.131 1.00 0.00 N -HETATM 155 C4 RG A 5 -5.946 5.586 3.182 1.00 0.00 C -HETATM 156 C3' RG A 5 -9.135 8.935 2.651 1.00 0.00 C -HETATM 157 H3' RG A 5 -8.389 9.214 1.911 1.00 0.00 H -HETATM 158 C2' RG A 5 -8.367 8.442 3.855 1.00 0.00 C -HETATM 159 H2'1 RG A 5 -7.460 9.033 3.940 1.00 0.00 H -HETATM 160 O2' RG A 5 -9.016 8.518 5.128 1.00 0.00 O -HETATM 161 HO'2 RG A 5 -8.491 8.022 5.731 1.00 0.00 H -HETATM 162 O3' RG A 5 -10.057 9.965 2.968 1.00 0.00 O -HETATM 163 P RU A 6 -9.819 11.418 2.296 1.00 0.00 P -HETATM 164 O1P RU A 6 -11.192 11.949 2.209 1.00 0.00 O -HETATM 165 O2P RU A 6 -9.040 11.335 1.047 1.00 0.00 O -HETATM 166 O5' RU A 6 -9.084 12.413 3.359 1.00 0.00 O -HETATM 167 C5' RU A 6 -7.833 12.188 3.938 1.00 0.00 C -HETATM 168 H5'1 RU A 6 -7.874 11.197 4.479 1.00 0.00 H -HETATM 169 H5'2 RU A 6 -7.686 13.003 4.611 1.00 0.00 H -HETATM 170 C4' RU A 6 -6.611 12.133 2.943 1.00 0.00 C -HETATM 171 H4' RU A 6 -7.039 12.008 1.966 1.00 0.00 H -HETATM 172 O4' RU A 6 -5.843 10.977 3.198 1.00 0.00 O -HETATM 173 C1' RU A 6 -4.949 11.213 4.234 1.00 0.00 C -HETATM 174 H1' RU A 6 -5.450 11.102 5.185 1.00 0.00 H -HETATM 175 N1 RU A 6 -3.766 10.366 4.163 1.00 0.00 N -HETATM 176 C6 RU A 6 -2.906 10.480 3.124 1.00 0.00 C -HETATM 177 H6 RU A 6 -3.172 11.039 2.238 1.00 0.00 H -HETATM 178 C5 RU A 6 -1.714 9.780 3.158 1.00 0.00 C -HETATM 179 H5 RU A 6 -1.102 9.880 2.285 1.00 0.00 H -HETATM 180 C4 RU A 6 -1.378 8.909 4.226 1.00 0.00 C -HETATM 181 O4 RU A 6 -0.348 8.356 4.294 1.00 0.00 O -HETATM 182 N3 RU A 6 -2.309 8.784 5.208 1.00 0.00 N -HETATM 183 H3 RU A 6 -2.225 7.993 5.785 1.00 0.00 H -HETATM 184 C2 RU A 6 -3.464 9.552 5.301 1.00 0.00 C -HETATM 185 O2 RU A 6 -4.124 9.652 6.354 1.00 0.00 O -HETATM 186 C3' RU A 6 -5.530 13.213 3.001 1.00 0.00 C -HETATM 187 H3' RU A 6 -4.906 13.030 2.113 1.00 0.00 H -HETATM 188 C2' RU A 6 -4.597 12.672 4.110 1.00 0.00 C -HETATM 189 H2'1 RU A 6 -3.582 12.844 3.707 1.00 0.00 H -HETATM 190 O2' RU A 6 -4.683 13.202 5.459 1.00 0.00 O -HETATM 191 HO'2 RU A 6 -5.444 12.808 5.817 1.00 0.00 H -HETATM 192 O3' RU A 6 -6.047 14.535 3.130 1.00 0.00 O -HETATM 193 P RA A 7 -5.206 15.832 2.694 1.00 0.00 P -HETATM 194 O1P RA A 7 -4.312 16.314 3.723 1.00 0.00 O -HETATM 195 O2P RA A 7 -6.157 16.864 2.138 1.00 0.00 O -HETATM 196 O5' RA A 7 -4.206 15.360 1.530 1.00 0.00 O -HETATM 197 C5' RA A 7 -2.820 15.170 1.944 1.00 0.00 C -HETATM 198 H5'1 RA A 7 -2.586 14.768 2.925 1.00 0.00 H -HETATM 199 H5'2 RA A 7 -2.373 16.205 1.868 1.00 0.00 H -HETATM 200 C4' RA A 7 -2.089 14.340 0.934 1.00 0.00 C -HETATM 201 H4' RA A 7 -1.038 14.256 1.293 1.00 0.00 H -HETATM 202 O4' RA A 7 -2.384 12.986 0.876 1.00 0.00 O -HETATM 203 C1' RA A 7 -1.839 12.433 -0.313 1.00 0.00 C -HETATM 204 H1' RA A 7 -0.755 12.436 -0.311 1.00 0.00 H -HETATM 205 N9 RA A 7 -2.253 11.020 -0.390 1.00 0.00 N -HETATM 206 C8 RA A 7 -1.445 9.996 -0.761 1.00 0.00 C -HETATM 207 H8 RA A 7 -0.422 10.116 -0.936 1.00 0.00 H -HETATM 208 N7 RA A 7 -1.948 8.809 -0.605 1.00 0.00 N -HETATM 209 C5 RA A 7 -3.285 9.121 -0.380 1.00 0.00 C -HETATM 210 C6 RA A 7 -4.418 8.267 -0.211 1.00 0.00 C -HETATM 211 N6 RA A 7 -4.390 6.967 -0.169 1.00 0.00 N -HETATM 212 H61 RA A 7 -5.251 6.474 0.124 1.00 0.00 H -HETATM 213 H62 RA A 7 -3.550 6.401 -0.199 1.00 0.00 H -HETATM 214 N1 RA A 7 -5.613 8.763 -0.002 1.00 0.00 N -HETATM 215 C2 RA A 7 -5.719 10.074 0.000 1.00 0.00 C -HETATM 216 H2 RA A 7 -6.665 10.518 0.261 1.00 0.00 H -HETATM 217 N3 RA A 7 -4.747 10.997 -0.217 1.00 0.00 N -HETATM 218 C4 RA A 7 -3.542 10.474 -0.396 1.00 0.00 C -HETATM 219 C3' RA A 7 -1.954 14.835 -0.518 1.00 0.00 C -HETATM 220 H3' RA A 7 -2.690 15.613 -0.605 1.00 0.00 H -HETATM 221 C2' RA A 7 -2.229 13.509 -1.334 1.00 0.00 C -HETATM 222 H2'1 RA A 7 -3.267 13.402 -1.494 1.00 0.00 H -HETATM 223 O2' RA A 7 -1.491 13.392 -2.532 1.00 0.00 O -HETATM 224 HO'2 RA A 7 -1.683 12.504 -2.899 1.00 0.00 H -HETATM 225 O3' RA A 7 -0.556 15.247 -0.586 1.00 0.00 O -HETATM 226 P RA3 A 8 -0.076 16.646 -1.313 1.00 0.00 P -HETATM 227 O1P RA3 A 8 0.844 17.351 -0.393 1.00 0.00 O -HETATM 228 O2P RA3 A 8 -1.229 17.393 -1.911 1.00 0.00 O -HETATM 229 O5' RA3 A 8 0.856 16.184 -2.523 1.00 0.00 O -HETATM 230 C5' RA3 A 8 1.522 14.951 -2.608 1.00 0.00 C -HETATM 231 H5'1 RA3 A 8 0.820 14.231 -2.972 1.00 0.00 H -HETATM 232 H5'2 RA3 A 8 1.904 14.710 -1.635 1.00 0.00 H -HETATM 233 C4' RA3 A 8 2.753 15.019 -3.569 1.00 0.00 C -HETATM 234 H4' RA3 A 8 3.328 15.893 -3.255 1.00 0.00 H -HETATM 235 O4' RA3 A 8 3.644 13.922 -3.394 1.00 0.00 O -HETATM 236 C1' RA3 A 8 3.409 12.855 -4.267 1.00 0.00 C -HETATM 237 H1' RA3 A 8 4.330 12.471 -4.719 1.00 0.00 H -HETATM 238 N9 RA3 A 8 2.811 11.696 -3.527 1.00 0.00 N -HETATM 239 C8 RA3 A 8 1.511 11.401 -3.172 1.00 0.00 C -HETATM 240 H8 RA3 A 8 0.652 12.076 -3.324 1.00 0.00 H -HETATM 241 N7 RA3 A 8 1.403 10.398 -2.417 1.00 0.00 N -HETATM 242 C5 RA3 A 8 2.663 9.870 -2.302 1.00 0.00 C -HETATM 243 C6 RA3 A 8 3.208 8.788 -1.637 1.00 0.00 C -HETATM 244 N6 RA3 A 8 2.500 8.010 -0.931 1.00 0.00 N -HETATM 245 H61 RA3 A 8 2.951 7.153 -0.671 1.00 0.00 H -HETATM 246 H62 RA3 A 8 1.546 8.174 -0.992 1.00 0.00 H -HETATM 247 N1 RA3 A 8 4.513 8.634 -1.503 1.00 0.00 N -HETATM 248 C2 RA3 A 8 5.251 9.453 -2.295 1.00 0.00 C -HETATM 249 H2 RA3 A 8 6.361 9.243 -2.225 1.00 0.00 H -HETATM 250 N3 RA3 A 8 4.883 10.533 -3.030 1.00 0.00 N -HETATM 251 C4 RA3 A 8 3.540 10.687 -2.949 1.00 0.00 C -HETATM 252 C3' RA3 A 8 2.456 14.983 -5.083 1.00 0.00 C -HETATM 253 H3' RA3 A 8 1.411 15.184 -5.199 1.00 0.00 H -HETATM 254 C2' RA3 A 8 2.638 13.506 -5.401 1.00 0.00 C -HETATM 255 H2'1 RA3 A 8 1.633 13.026 -5.459 1.00 0.00 H -HETATM 256 O2' RA3 A 8 3.373 13.258 -6.647 1.00 0.00 O -HETATM 257 HO'2 RA3 A 8 2.871 13.381 -7.441 1.00 0.00 H -HETATM 258 O3' RA3 A 8 3.292 15.888 -5.788 1.00 0.00 O -HETATM 259 H3T RA3 A 8 4.158 15.748 -5.465 1.00 0.00 H +HETATM 1 H5T RA5 A 1 -12.111 -12.258 -4.037 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -12.852 -12.047 -3.437 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -12.917 -10.597 -3.247 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -13.766 -10.243 -3.769 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -12.108 -10.090 -3.675 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -12.849 -10.152 -1.790 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -13.344 -10.933 -1.167 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -11.602 -9.949 -1.240 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -11.783 -8.994 -0.250 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -11.660 -9.571 0.635 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -10.711 -8.027 -0.162 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -10.662 -6.670 -0.475 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -11.386 -6.181 -1.107 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -9.534 -6.077 -0.227 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.768 -7.028 0.416 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.522 -7.011 1.088 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.604 -6.066 1.155 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.691 -6.249 1.613 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.696 -5.228 0.648 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -7.098 -8.149 1.691 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -7.893 -9.178 1.741 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -7.442 -10.029 2.215 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -9.112 -9.297 1.241 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -9.488 -8.177 0.496 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -13.716 -8.910 -1.420 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -13.497 -8.104 -2.079 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -13.213 -8.593 -0.051 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -13.362 -7.593 0.159 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -13.710 -9.327 1.026 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -13.194 -9.090 1.791 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -15.181 -9.055 -1.285 1.00 0.00 O +HETATM 32 P RA A 2 -16.242 -8.515 -2.460 1.00 0.00 P +HETATM 33 O1P RA A 2 -17.607 -8.942 -2.073 1.00 0.00 O +HETATM 34 O2P RA A 2 -15.809 -8.919 -3.855 1.00 0.00 O +HETATM 35 O5' RA A 2 -16.259 -6.864 -2.372 1.00 0.00 O +HETATM 36 C5' RA A 2 -15.607 -5.874 -3.271 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -15.208 -6.305 -4.059 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -14.791 -5.349 -2.777 1.00 0.00 H +HETATM 39 C4' RA A 2 -16.552 -4.727 -3.727 1.00 0.00 C +HETATM 40 H4' RA A 2 -17.415 -5.237 -4.112 1.00 0.00 H +HETATM 41 O4' RA A 2 -16.907 -3.925 -2.585 1.00 0.00 O +HETATM 42 C1' RA A 2 -17.279 -2.635 -2.977 1.00 0.00 C +HETATM 43 H1' RA A 2 -18.345 -2.600 -2.949 1.00 0.00 H +HETATM 44 N9 RA A 2 -16.709 -1.631 -2.012 1.00 0.00 N +HETATM 45 C8 RA A 2 -16.286 -1.919 -0.758 1.00 0.00 C +HETATM 46 H8 RA A 2 -15.937 -2.879 -0.401 1.00 0.00 H +HETATM 47 N7 RA A 2 -16.221 -0.890 0.039 1.00 0.00 N +HETATM 48 C5 RA A 2 -16.472 0.169 -0.757 1.00 0.00 C +HETATM 49 C6 RA A 2 -16.514 1.605 -0.581 1.00 0.00 C +HETATM 50 N6 RA A 2 -16.059 2.219 0.431 1.00 0.00 N +HETATM 51 H61 RA A 2 -15.586 3.074 0.364 1.00 0.00 H +HETATM 52 H62 RA A 2 -15.415 1.601 0.905 1.00 0.00 H +HETATM 53 N1 RA A 2 -17.046 2.372 -1.497 1.00 0.00 N +HETATM 54 C2 RA A 2 -17.364 1.787 -2.678 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.563 2.482 -3.445 1.00 0.00 H +HETATM 56 N3 RA A 2 -17.348 0.518 -3.032 1.00 0.00 N +HETATM 57 C4 RA A 2 -16.898 -0.243 -2.028 1.00 0.00 C +HETATM 58 C3' RA A 2 -16.030 -3.729 -4.795 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.990 -3.542 -4.523 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.951 -2.557 -4.541 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.398 -1.616 -4.870 1.00 0.00 H +HETATM 62 O2' RA A 2 -18.280 -2.831 -5.128 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -18.905 -2.243 -4.708 1.00 0.00 H +HETATM 64 O3' RA A 2 -16.067 -4.295 -6.106 1.00 0.00 O +HETATM 65 P RA A 3 -15.454 -3.590 -7.430 1.00 0.00 P +HETATM 66 O1P RA A 3 -16.021 -2.230 -7.615 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.735 -4.543 -8.552 1.00 0.00 O +HETATM 68 O5' RA A 3 -13.881 -3.474 -7.171 1.00 0.00 O +HETATM 69 C5' RA A 3 -13.233 -2.417 -6.380 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -13.960 -2.060 -5.531 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -13.115 -1.580 -7.096 1.00 0.00 H +HETATM 72 C4' RA A 3 -11.913 -2.887 -5.807 1.00 0.00 C +HETATM 73 H4' RA A 3 -11.885 -3.938 -5.832 1.00 0.00 H +HETATM 74 O4' RA A 3 -10.784 -2.460 -6.637 1.00 0.00 O +HETATM 75 C1' RA A 3 -9.552 -2.426 -5.895 1.00 0.00 C +HETATM 76 H1' RA A 3 -8.871 -3.271 -6.201 1.00 0.00 H +HETATM 77 N9 RA A 3 -8.832 -1.124 -5.941 1.00 0.00 N +HETATM 78 C8 RA A 3 -9.001 -0.069 -5.072 1.00 0.00 C +HETATM 79 H8 RA A 3 -9.804 -0.084 -4.293 1.00 0.00 H +HETATM 80 N7 RA A 3 -8.149 0.853 -5.205 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.317 0.417 -6.179 1.00 0.00 C +HETATM 82 C6 RA A 3 -6.157 0.887 -6.766 1.00 0.00 C +HETATM 83 N6 RA A 3 -5.520 2.045 -6.491 1.00 0.00 N +HETATM 84 H61 RA A 3 -4.589 2.040 -6.889 1.00 0.00 H +HETATM 85 H62 RA A 3 -5.462 2.168 -5.415 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.582 0.268 -7.781 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.069 -0.914 -8.126 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.565 -1.386 -8.975 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.145 -1.502 -7.665 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.698 -0.777 -6.692 1.00 0.00 C +HETATM 91 C3' RA A 3 -11.485 -2.289 -4.450 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.580 -1.240 -4.665 1.00 0.00 H +HETATM 93 C2' RA A 3 -10.019 -2.802 -4.449 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -9.324 -2.319 -3.767 1.00 0.00 H +HETATM 95 O2' RA A 3 -9.933 -4.222 -4.394 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -10.021 -4.587 -3.499 1.00 0.00 H +HETATM 97 O3' RA A 3 -12.126 -2.733 -3.319 1.00 0.00 O +HETATM 98 P RC A 4 -13.009 -1.701 -2.524 1.00 0.00 P +HETATM 99 O1P RC A 4 -13.798 -2.451 -1.504 1.00 0.00 O +HETATM 100 O2P RC A 4 -13.749 -0.901 -3.508 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.129 -0.714 -1.660 1.00 0.00 O +HETATM 102 C5' RC A 4 -12.710 0.297 -0.823 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.466 -0.209 -0.164 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.156 1.076 -1.511 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.665 0.997 0.167 1.00 0.00 C +HETATM 106 H4' RC A 4 -10.864 1.256 -0.524 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.293 -0.122 0.962 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.569 0.129 2.352 1.00 0.00 C +HETATM 109 H1' RC A 4 -12.191 -0.682 2.739 1.00 0.00 H +HETATM 110 N1 RC A 4 -10.288 0.197 3.134 1.00 0.00 N +HETATM 111 C6 RC A 4 -9.066 0.428 2.501 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.002 0.731 1.447 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.915 0.126 3.190 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.927 0.119 2.643 1.00 0.00 H +HETATM 115 C4 RC A 4 -8.031 -0.216 4.561 1.00 0.00 C +HETATM 116 N4 RC A 4 -7.018 -0.676 5.230 1.00 0.00 N +HETATM 117 H41 RC A 4 -7.294 -1.295 5.977 1.00 0.00 H +HETATM 118 H42 RC A 4 -6.125 -0.836 4.773 1.00 0.00 H +HETATM 119 N3 RC A 4 -9.208 -0.202 5.196 1.00 0.00 N +HETATM 120 C2 RC A 4 -10.347 -0.043 4.501 1.00 0.00 C +HETATM 121 O2 RC A 4 -11.434 -0.207 5.035 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.026 2.195 1.108 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.080 2.575 1.243 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.482 1.428 2.330 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -12.248 2.026 3.238 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.817 0.944 2.417 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -14.052 0.678 1.517 1.00 0.00 H +HETATM 128 O3' RC A 4 -12.974 3.220 0.623 1.00 0.00 O +HETATM 129 P RG A 5 -13.384 4.633 1.388 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.231 4.431 2.861 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.729 4.902 0.755 1.00 0.00 O +HETATM 132 O5' RG A 5 -12.357 5.785 0.956 1.00 0.00 O +HETATM 133 C5' RG A 5 -11.070 6.055 1.575 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.530 6.755 0.998 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -10.507 5.150 1.726 1.00 0.00 H +HETATM 136 C4' RG A 5 -11.173 6.791 2.871 1.00 0.00 C +HETATM 137 H4' RG A 5 -12.144 6.610 3.317 1.00 0.00 H +HETATM 138 O4' RG A 5 -10.231 6.285 3.775 1.00 0.00 O +HETATM 139 C1' RG A 5 -10.222 7.123 4.904 1.00 0.00 C +HETATM 140 H1' RG A 5 -10.790 6.598 5.672 1.00 0.00 H +HETATM 141 N9 RG A 5 -8.868 7.260 5.496 1.00 0.00 N +HETATM 142 C8 RG A 5 -8.147 6.315 6.216 1.00 0.00 C +HETATM 143 H8 RG A 5 -8.577 5.308 6.388 1.00 0.00 H +HETATM 144 N7 RG A 5 -7.125 6.710 6.803 1.00 0.00 N +HETATM 145 C5 RG A 5 -6.936 8.015 6.291 1.00 0.00 C +HETATM 146 C6 RG A 5 -6.001 9.080 6.555 1.00 0.00 C +HETATM 147 O6 RG A 5 -5.056 9.146 7.368 1.00 0.00 O +HETATM 148 N1 RG A 5 -6.249 10.225 5.847 1.00 0.00 N +HETATM 149 H1 RG A 5 -5.463 10.777 5.606 1.00 0.00 H +HETATM 150 C2 RG A 5 -7.317 10.381 4.998 1.00 0.00 C +HETATM 151 N2 RG A 5 -7.514 11.533 4.462 1.00 0.00 N +HETATM 152 H21 RG A 5 -6.751 12.186 4.281 1.00 0.00 H +HETATM 153 H22 RG A 5 -8.144 11.518 3.661 1.00 0.00 H +HETATM 154 N3 RG A 5 -8.212 9.433 4.788 1.00 0.00 N +HETATM 155 C4 RG A 5 -8.011 8.262 5.477 1.00 0.00 C +HETATM 156 C3' RG A 5 -10.918 8.282 3.012 1.00 0.00 C +HETATM 157 H3' RG A 5 -9.839 8.340 2.821 1.00 0.00 H +HETATM 158 C2' RG A 5 -10.976 8.453 4.570 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -10.445 9.303 4.853 1.00 0.00 H +HETATM 160 O2' RG A 5 -12.238 8.443 5.254 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -12.919 8.950 4.780 1.00 0.00 H +HETATM 162 O3' RG A 5 -11.543 9.246 2.089 1.00 0.00 O +HETATM 163 P RU A 6 -11.014 10.833 2.082 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.502 11.390 3.318 1.00 0.00 O +HETATM 165 O2P RU A 6 -11.431 11.443 0.795 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.386 10.850 2.137 1.00 0.00 O +HETATM 167 C5' RU A 6 -8.636 10.420 1.011 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -8.914 11.068 0.142 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -8.977 9.499 0.664 1.00 0.00 H +HETATM 170 C4' RU A 6 -7.103 10.257 1.150 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.898 9.783 0.211 1.00 0.00 H +HETATM 172 O4' RU A 6 -6.733 9.360 2.181 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.333 9.497 2.333 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.153 9.278 3.442 1.00 0.00 H +HETATM 175 N1 RU A 6 -4.559 8.554 1.547 1.00 0.00 N +HETATM 176 C6 RU A 6 -4.355 8.608 0.140 1.00 0.00 C +HETATM 177 H6 RU A 6 -4.827 9.375 -0.453 1.00 0.00 H +HETATM 178 C5 RU A 6 -3.574 7.669 -0.557 1.00 0.00 C +HETATM 179 H5 RU A 6 -3.374 7.761 -1.627 1.00 0.00 H +HETATM 180 C4 RU A 6 -2.845 6.705 0.268 1.00 0.00 C +HETATM 181 O4 RU A 6 -2.103 5.861 -0.182 1.00 0.00 O +HETATM 182 N3 RU A 6 -3.055 6.752 1.589 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.451 6.195 2.190 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.803 7.657 2.294 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.733 7.576 3.516 1.00 0.00 O +HETATM 186 C3' RU A 6 -6.179 11.488 1.282 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.841 11.685 0.291 1.00 0.00 H +HETATM 188 C2' RU A 6 -5.042 10.960 2.141 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -4.130 11.059 1.526 1.00 0.00 H +HETATM 190 O2' RU A 6 -4.881 11.600 3.352 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -3.950 11.529 3.603 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.789 12.719 1.651 1.00 0.00 O +HETATM 193 P RA A 7 -6.175 14.184 1.221 1.00 0.00 P +HETATM 194 O1P RA A 7 -6.708 15.265 2.128 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.334 14.417 -0.239 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.587 13.986 1.484 1.00 0.00 O +HETATM 197 C5' RA A 7 -3.513 13.873 0.575 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -3.558 14.688 -0.205 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -3.588 12.991 -0.022 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.188 13.931 1.256 1.00 0.00 C +HETATM 201 H4' RA A 7 -2.126 14.811 1.984 1.00 0.00 H +HETATM 202 O4' RA A 7 -1.911 12.725 1.933 1.00 0.00 O +HETATM 203 C1' RA A 7 -0.561 12.451 1.957 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.240 12.432 3.048 1.00 0.00 H +HETATM 205 N9 RA A 7 -0.236 11.091 1.386 1.00 0.00 N +HETATM 206 C8 RA A 7 0.195 10.702 0.133 1.00 0.00 C +HETATM 207 H8 RA A 7 0.312 11.351 -0.748 1.00 0.00 H +HETATM 208 N7 RA A 7 0.580 9.447 0.055 1.00 0.00 N +HETATM 209 C5 RA A 7 0.321 8.951 1.346 1.00 0.00 C +HETATM 210 C6 RA A 7 0.310 7.660 1.897 1.00 0.00 C +HETATM 211 N6 RA A 7 0.741 6.597 1.245 1.00 0.00 N +HETATM 212 H61 RA A 7 0.778 5.743 1.773 1.00 0.00 H +HETATM 213 H62 RA A 7 1.061 6.629 0.290 1.00 0.00 H +HETATM 214 N1 RA A 7 -0.074 7.482 3.184 1.00 0.00 N +HETATM 215 C2 RA A 7 -0.356 8.586 3.894 1.00 0.00 C +HETATM 216 H2 RA A 7 -0.600 8.448 4.908 1.00 0.00 H +HETATM 217 N3 RA A 7 -0.492 9.824 3.457 1.00 0.00 N +HETATM 218 C4 RA A 7 -0.207 9.954 2.142 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.042 14.125 0.310 1.00 0.00 C +HETATM 220 H3' RA A 7 -1.294 13.486 -0.537 1.00 0.00 H +HETATM 221 C2' RA A 7 0.114 13.630 1.211 1.00 0.00 C +HETATM 222 H2'1 RA A 7 1.065 13.433 0.695 1.00 0.00 H +HETATM 223 O2' RA A 7 0.410 14.624 2.216 1.00 0.00 O +HETATM 224 HO'2 RA A 7 1.217 14.249 2.603 1.00 0.00 H +HETATM 225 O3' RA A 7 -1.098 15.519 -0.039 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.188 16.179 -1.225 1.00 0.00 P +HETATM 227 O1P RA3 A 8 1.018 16.775 -0.699 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.119 17.043 -1.971 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.294 15.049 -2.308 1.00 0.00 O +HETATM 230 C5' RA3 A 8 -0.607 14.336 -3.195 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 -0.922 15.085 -3.901 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 -1.414 13.921 -2.651 1.00 0.00 H +HETATM 233 C4' RA3 A 8 0.095 13.207 -4.066 1.00 0.00 C +HETATM 234 H4' RA3 A 8 0.880 13.622 -4.670 1.00 0.00 H +HETATM 235 O4' RA3 A 8 0.641 12.118 -3.311 1.00 0.00 O +HETATM 236 C1' RA3 A 8 0.843 11.012 -4.122 1.00 0.00 C +HETATM 237 H1' RA3 A 8 1.882 10.761 -4.348 1.00 0.00 H +HETATM 238 N9 RA3 A 8 0.368 9.748 -3.473 1.00 0.00 N +HETATM 239 C8 RA3 A 8 -0.919 9.370 -3.287 1.00 0.00 C +HETATM 240 H8 RA3 A 8 -1.747 9.948 -3.513 1.00 0.00 H +HETATM 241 N7 RA3 A 8 -1.043 8.149 -2.867 1.00 0.00 N +HETATM 242 C5 RA3 A 8 0.313 7.763 -2.723 1.00 0.00 C +HETATM 243 C6 RA3 A 8 0.982 6.664 -2.136 1.00 0.00 C +HETATM 244 N6 RA3 A 8 0.372 5.683 -1.497 1.00 0.00 N +HETATM 245 H61 RA3 A 8 0.979 4.999 -1.024 1.00 0.00 H +HETATM 246 H62 RA3 A 8 -0.647 5.679 -1.562 1.00 0.00 H +HETATM 247 N1 RA3 A 8 2.324 6.545 -2.024 1.00 0.00 N +HETATM 248 C2 RA3 A 8 3.014 7.557 -2.504 1.00 0.00 C +HETATM 249 H2 RA3 A 8 4.107 7.406 -2.385 1.00 0.00 H +HETATM 250 N3 RA3 A 8 2.606 8.778 -2.888 1.00 0.00 N +HETATM 251 C4 RA3 A 8 1.200 8.812 -2.936 1.00 0.00 C +HETATM 252 C3' RA3 A 8 -0.827 12.429 -5.028 1.00 0.00 C +HETATM 253 H3' RA3 A 8 -1.617 11.943 -4.430 1.00 0.00 H +HETATM 254 C2' RA3 A 8 0.186 11.307 -5.468 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 -0.403 10.477 -5.859 1.00 0.00 H +HETATM 256 O2' RA3 A 8 1.315 11.506 -6.351 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 2.048 10.926 -6.123 1.00 0.00 H +HETATM 258 O3' RA3 A 8 -1.352 13.336 -5.954 1.00 0.00 O +HETATM 259 H3T RA3 A 8 -1.977 12.851 -6.486 1.00 0.00 H TER 260 RA3 A 8 -HETATM 261 H5T RA5 B 1 -0.617 -9.992 -14.589 1.00 0.00 H -HETATM 262 O5' RA5 B 1 -1.189 -9.533 -15.188 1.00 0.00 O -HETATM 263 C5' RA5 B 1 -1.623 -8.233 -14.682 1.00 0.00 C -HETATM 264 H5'1 RA5 B 1 -2.003 -7.625 -15.551 1.00 0.00 H -HETATM 265 H5'2 RA5 B 1 -0.751 -7.633 -14.403 1.00 0.00 H -HETATM 266 C4' RA5 B 1 -2.753 -8.335 -13.592 1.00 0.00 C -HETATM 267 H4' RA5 B 1 -3.356 -9.203 -13.769 1.00 0.00 H -HETATM 268 O4' RA5 B 1 -2.290 -8.326 -12.234 1.00 0.00 O -HETATM 269 C1' RA5 B 1 -3.276 -7.676 -11.396 1.00 0.00 C -HETATM 270 H1' RA5 B 1 -3.656 -8.396 -10.668 1.00 0.00 H -HETATM 271 N9 RA5 B 1 -2.797 -6.477 -10.578 1.00 0.00 N -HETATM 272 C8 RA5 B 1 -3.108 -5.118 -10.674 1.00 0.00 C -HETATM 273 H8 RA5 B 1 -3.574 -4.643 -11.539 1.00 0.00 H -HETATM 274 N7 RA5 B 1 -2.629 -4.371 -9.755 1.00 0.00 N -HETATM 275 C5 RA5 B 1 -2.009 -5.279 -8.864 1.00 0.00 C -HETATM 276 C6 RA5 B 1 -1.333 -5.174 -7.572 1.00 0.00 C -HETATM 277 N6 RA5 B 1 -1.203 -4.150 -6.779 1.00 0.00 N -HETATM 278 H61 RA5 B 1 -0.804 -4.293 -5.825 1.00 0.00 H -HETATM 279 H62 RA5 B 1 -1.443 -3.183 -7.068 1.00 0.00 H -HETATM 280 N1 RA5 B 1 -0.847 -6.272 -7.024 1.00 0.00 N -HETATM 281 C2 RA5 B 1 -1.000 -7.374 -7.665 1.00 0.00 C -HETATM 282 H2 RA5 B 1 -0.559 -8.227 -7.149 1.00 0.00 H -HETATM 283 N3 RA5 B 1 -1.634 -7.672 -8.810 1.00 0.00 N -HETATM 284 C4 RA5 B 1 -2.111 -6.565 -9.370 1.00 0.00 C -HETATM 285 C3' RA5 B 1 -3.766 -7.183 -13.713 1.00 0.00 C -HETATM 286 H3' RA5 B 1 -3.071 -6.339 -13.764 1.00 0.00 H -HETATM 287 C2' RA5 B 1 -4.390 -7.355 -12.336 1.00 0.00 C -HETATM 288 H2'1 RA5 B 1 -5.014 -6.460 -12.043 1.00 0.00 H -HETATM 289 O2' RA5 B 1 -5.355 -8.385 -12.333 1.00 0.00 O -HETATM 290 HO'2 RA5 B 1 -5.641 -8.604 -11.423 1.00 0.00 H -HETATM 291 O3' RA5 B 1 -4.706 -7.262 -14.832 1.00 0.00 O -HETATM 292 P RA B 2 -4.761 -6.070 -15.864 1.00 0.00 P -HETATM 293 O1P RA B 2 -5.743 -6.450 -16.908 1.00 0.00 O -HETATM 294 O2P RA B 2 -3.371 -5.782 -16.315 1.00 0.00 O -HETATM 295 O5' RA B 2 -5.314 -4.840 -14.973 1.00 0.00 O -HETATM 296 C5' RA B 2 -4.785 -3.465 -15.012 1.00 0.00 C -HETATM 297 H5'1 RA B 2 -4.931 -2.963 -15.962 1.00 0.00 H -HETATM 298 H5'2 RA B 2 -3.719 -3.494 -14.856 1.00 0.00 H -HETATM 299 C4' RA B 2 -5.558 -2.624 -14.049 1.00 0.00 C -HETATM 300 H4' RA B 2 -6.620 -2.847 -14.224 1.00 0.00 H -HETATM 301 O4' RA B 2 -5.340 -2.908 -12.707 1.00 0.00 O -HETATM 302 C1' RA B 2 -5.533 -1.699 -11.955 1.00 0.00 C -HETATM 303 H1' RA B 2 -6.331 -1.860 -11.231 1.00 0.00 H -HETATM 304 N9 RA B 2 -4.246 -1.368 -11.207 1.00 0.00 N -HETATM 305 C8 RA B 2 -3.062 -0.730 -11.604 1.00 0.00 C -HETATM 306 H8 RA B 2 -2.966 -0.348 -12.605 1.00 0.00 H -HETATM 307 N7 RA B 2 -2.138 -0.570 -10.739 1.00 0.00 N -HETATM 308 C5 RA B 2 -2.812 -1.195 -9.577 1.00 0.00 C -HETATM 309 C6 RA B 2 -2.578 -1.336 -8.155 1.00 0.00 C -HETATM 310 N6 RA B 2 -1.455 -1.005 -7.554 1.00 0.00 N -HETATM 311 H61 RA B 2 -1.455 -0.922 -6.534 1.00 0.00 H -HETATM 312 H62 RA B 2 -0.719 -0.503 -8.007 1.00 0.00 H -HETATM 313 N1 RA B 2 -3.382 -1.863 -7.272 1.00 0.00 N -HETATM 314 C2 RA B 2 -4.606 -2.142 -7.702 1.00 0.00 C -HETATM 315 H2 RA B 2 -5.258 -2.593 -6.951 1.00 0.00 H -HETATM 316 N3 RA B 2 -5.041 -2.162 -9.011 1.00 0.00 N -HETATM 317 C4 RA B 2 -4.083 -1.614 -9.846 1.00 0.00 C -HETATM 318 C3' RA B 2 -5.292 -1.086 -14.211 1.00 0.00 C -HETATM 319 H3' RA B 2 -4.225 -0.854 -14.150 1.00 0.00 H -HETATM 320 C2' RA B 2 -5.985 -0.593 -12.903 1.00 0.00 C -HETATM 321 H2'1 RA B 2 -5.620 0.399 -12.663 1.00 0.00 H -HETATM 322 O2' RA B 2 -7.389 -0.537 -12.930 1.00 0.00 O -HETATM 323 HO'2 RA B 2 -7.672 -0.343 -12.011 1.00 0.00 H -HETATM 324 O3' RA B 2 -5.772 -0.633 -15.439 1.00 0.00 O -HETATM 325 P RA3 B 3 -5.296 0.727 -16.124 1.00 0.00 P -HETATM 326 O1P RA3 B 3 -6.346 1.174 -17.058 1.00 0.00 O -HETATM 327 O2P RA3 B 3 -3.913 0.437 -16.674 1.00 0.00 O -HETATM 328 O5' RA3 B 3 -5.159 1.874 -14.960 1.00 0.00 O -HETATM 329 C5' RA3 B 3 -3.920 2.146 -14.226 1.00 0.00 C -HETATM 330 H5'1 RA3 B 3 -3.195 2.686 -14.824 1.00 0.00 H -HETATM 331 H5'2 RA3 B 3 -3.541 1.166 -13.831 1.00 0.00 H -HETATM 332 C4' RA3 B 3 -4.162 3.091 -13.042 1.00 0.00 C -HETATM 333 H4' RA3 B 3 -5.136 3.601 -13.128 1.00 0.00 H -HETATM 334 O4' RA3 B 3 -4.208 2.355 -11.786 1.00 0.00 O -HETATM 335 C1' RA3 B 3 -4.188 3.347 -10.735 1.00 0.00 C -HETATM 336 H1' RA3 B 3 -5.179 3.559 -10.300 1.00 0.00 H -HETATM 337 N9 RA3 B 3 -3.291 2.932 -9.648 1.00 0.00 N -HETATM 338 C8 RA3 B 3 -2.029 2.489 -9.770 1.00 0.00 C -HETATM 339 H8 RA3 B 3 -1.564 2.152 -10.647 1.00 0.00 H -HETATM 340 N7 RA3 B 3 -1.413 2.337 -8.653 1.00 0.00 N -HETATM 341 C5 RA3 B 3 -2.313 2.711 -7.641 1.00 0.00 C -HETATM 342 C6 RA3 B 3 -2.446 2.592 -6.259 1.00 0.00 C -HETATM 343 N6 RA3 B 3 -1.536 2.090 -5.418 1.00 0.00 N -HETATM 344 H61 RA3 B 3 -1.796 2.113 -4.486 1.00 0.00 H -HETATM 345 H62 RA3 B 3 -0.640 1.728 -5.757 1.00 0.00 H -HETATM 346 N1 RA3 B 3 -3.537 3.026 -5.593 1.00 0.00 N -HETATM 347 C2 RA3 B 3 -4.537 3.473 -6.343 1.00 0.00 C -HETATM 348 H2 RA3 B 3 -5.420 3.621 -5.799 1.00 0.00 H -HETATM 349 N3 RA3 B 3 -4.647 3.516 -7.639 1.00 0.00 N -HETATM 350 C4 RA3 B 3 -3.486 3.154 -8.246 1.00 0.00 C -HETATM 351 C3' RA3 B 3 -3.127 4.165 -12.708 1.00 0.00 C -HETATM 352 H3' RA3 B 3 -2.104 3.731 -12.551 1.00 0.00 H -HETATM 353 C2' RA3 B 3 -3.687 4.664 -11.373 1.00 0.00 C -HETATM 354 H2'1 RA3 B 3 -2.864 5.022 -10.748 1.00 0.00 H -HETATM 355 O2' RA3 B 3 -4.798 5.563 -11.468 1.00 0.00 O -HETATM 356 HO'2 RA3 B 3 -4.498 6.251 -12.012 1.00 0.00 H -HETATM 357 O3' RA3 B 3 -2.901 5.176 -13.729 1.00 0.00 O -HETATM 358 H3T RA3 B 3 -2.555 4.710 -14.480 1.00 0.00 H +HETATM 261 H5T RA5 B 1 0.571 -4.607 3.918 1.00 0.00 H +HETATM 262 O5' RA5 B 1 0.941 -4.431 3.065 1.00 0.00 O +HETATM 263 C5' RA5 B 1 0.244 -3.299 2.494 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 0.854 -2.897 1.680 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 0.217 -2.552 3.290 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -1.208 -3.532 1.922 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -1.585 -2.531 1.713 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -1.234 -4.260 0.702 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -2.540 -4.725 0.638 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.270 -3.906 0.760 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.809 -5.388 -0.645 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.878 -5.126 -1.474 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -4.647 -4.406 -1.199 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -3.853 -5.807 -2.570 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.668 -6.580 -2.440 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.966 -7.501 -3.237 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -2.198 -7.725 -4.517 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -1.434 -8.228 -5.007 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -2.687 -6.994 -4.974 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.835 -8.164 -2.853 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -0.319 -7.697 -1.704 1.00 0.00 C +HETATM 282 H2 RA5 B 1 0.554 -8.265 -1.380 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -0.867 -6.845 -0.808 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -2.031 -6.341 -1.289 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -2.086 -4.294 2.890 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -1.649 -4.828 3.693 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -2.552 -5.402 2.024 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -1.741 -6.206 1.982 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -3.785 -6.097 2.289 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -4.504 -5.529 2.008 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -3.059 -3.371 3.487 1.00 0.00 O +HETATM 292 P RA B 2 -4.236 -2.500 2.786 1.00 0.00 P +HETATM 293 O1P RA B 2 -4.887 -1.782 3.880 1.00 0.00 O +HETATM 294 O2P RA B 2 -5.067 -3.445 2.061 1.00 0.00 O +HETATM 295 O5' RA B 2 -3.599 -1.350 1.761 1.00 0.00 O +HETATM 296 C5' RA B 2 -3.766 -1.381 0.327 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.777 -1.650 0.116 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -3.129 -2.213 -0.050 1.00 0.00 H +HETATM 299 C4' RA B 2 -3.368 -0.096 -0.353 1.00 0.00 C +HETATM 300 H4' RA B 2 -4.222 0.439 -0.631 1.00 0.00 H +HETATM 301 O4' RA B 2 -2.765 0.817 0.546 1.00 0.00 O +HETATM 302 C1' RA B 2 -1.523 1.310 -0.003 1.00 0.00 C +HETATM 303 H1' RA B 2 -1.822 2.079 -0.679 1.00 0.00 H +HETATM 304 N9 RA B 2 -0.553 1.934 0.864 1.00 0.00 N +HETATM 305 C8 RA B 2 -0.245 3.227 0.838 1.00 0.00 C +HETATM 306 H8 RA B 2 -0.695 3.957 0.107 1.00 0.00 H +HETATM 307 N7 RA B 2 0.856 3.625 1.414 1.00 0.00 N +HETATM 308 C5 RA B 2 1.204 2.436 2.113 1.00 0.00 C +HETATM 309 C6 RA B 2 2.162 2.113 3.051 1.00 0.00 C +HETATM 310 N6 RA B 2 2.999 2.961 3.614 1.00 0.00 N +HETATM 311 H61 RA B 2 3.634 2.500 4.246 1.00 0.00 H +HETATM 312 H62 RA B 2 3.032 3.866 3.167 1.00 0.00 H +HETATM 313 N1 RA B 2 2.438 0.857 3.399 1.00 0.00 N +HETATM 314 C2 RA B 2 1.636 -0.097 2.930 1.00 0.00 C +HETATM 315 H2 RA B 2 1.862 -1.109 3.234 1.00 0.00 H +HETATM 316 N3 RA B 2 0.516 0.040 2.111 1.00 0.00 N +HETATM 317 C4 RA B 2 0.330 1.391 1.783 1.00 0.00 C +HETATM 318 C3' RA B 2 -2.390 -0.229 -1.577 1.00 0.00 C +HETATM 319 H3' RA B 2 -2.400 -1.281 -1.924 1.00 0.00 H +HETATM 320 C2' RA B 2 -1.053 0.160 -0.881 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -0.789 -0.725 -0.254 1.00 0.00 H +HETATM 322 O2' RA B 2 0.050 0.424 -1.729 1.00 0.00 O +HETATM 323 HO'2 RA B 2 -0.201 0.776 -2.525 1.00 0.00 H +HETATM 324 O3' RA B 2 -2.691 0.661 -2.626 1.00 0.00 O +HETATM 325 P RA3 B 3 -3.879 0.480 -3.640 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -4.169 1.830 -4.184 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -4.941 -0.255 -2.939 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -3.277 -0.363 -4.830 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.316 -1.770 -4.839 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -4.243 -2.189 -4.588 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -2.635 -2.130 -4.119 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -3.047 -2.183 -6.304 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -3.143 -1.306 -6.892 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -1.690 -2.579 -6.411 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -1.679 -4.014 -6.493 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -1.558 -4.218 -7.550 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -0.648 -4.664 -5.747 1.00 0.00 N +HETATM 338 C8 RA3 B 3 0.060 -5.867 -6.197 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -0.147 -6.386 -7.125 1.00 0.00 H +HETATM 340 N7 RA3 B 3 0.847 -6.333 -5.341 1.00 0.00 N +HETATM 341 C5 RA3 B 3 0.732 -5.457 -4.276 1.00 0.00 C +HETATM 342 C6 RA3 B 3 1.497 -5.351 -3.046 1.00 0.00 C +HETATM 343 N6 RA3 B 3 2.569 -6.089 -2.827 1.00 0.00 N +HETATM 344 H61 RA3 B 3 2.996 -6.044 -1.901 1.00 0.00 H +HETATM 345 H62 RA3 B 3 2.870 -6.753 -3.478 1.00 0.00 H +HETATM 346 N1 RA3 B 3 1.101 -4.515 -2.083 1.00 0.00 N +HETATM 347 C2 RA3 B 3 0.028 -3.712 -2.328 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -0.392 -3.070 -1.512 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -0.699 -3.696 -3.476 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -0.241 -4.530 -4.440 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.851 -3.383 -6.722 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -4.877 -3.413 -6.361 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -2.987 -4.529 -6.132 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -3.276 -4.500 -5.077 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -3.171 -5.883 -6.538 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -2.690 -6.461 -5.931 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -3.974 -3.265 -8.175 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -4.630 -3.867 -8.509 1.00 0.00 H TER 359 RA3 B 3 -HETATM 360 H5T RC5 C 1 -5.452 -7.871 14.104 1.00 0.00 H -HETATM 361 O5' RC5 C 1 -4.979 -8.416 13.473 1.00 0.00 O -HETATM 362 C5' RC5 C 1 -4.372 -7.604 12.474 1.00 0.00 C -HETATM 363 H5'1 RC5 C 1 -4.762 -6.609 12.569 1.00 0.00 H -HETATM 364 H5'2 RC5 C 1 -4.533 -7.942 11.437 1.00 0.00 H -HETATM 365 C4' RC5 C 1 -2.831 -7.627 12.613 1.00 0.00 C -HETATM 366 H4' RC5 C 1 -2.561 -7.943 13.634 1.00 0.00 H -HETATM 367 O4' RC5 C 1 -2.117 -8.428 11.734 1.00 0.00 O -HETATM 368 C1' RC5 C 1 -0.767 -7.948 11.530 1.00 0.00 C -HETATM 369 H1' RC5 C 1 -0.063 -8.757 11.724 1.00 0.00 H -HETATM 370 N1 RC5 C 1 -0.546 -7.545 10.076 1.00 0.00 N -HETATM 371 C6 RC5 C 1 -0.550 -6.230 9.628 1.00 0.00 C -HETATM 372 H6 RC5 C 1 -0.607 -5.335 10.259 1.00 0.00 H -HETATM 373 C5 RC5 C 1 -0.316 -6.055 8.315 1.00 0.00 C -HETATM 374 H5 RC5 C 1 -0.298 -5.061 7.947 1.00 0.00 H -HETATM 375 C4 RC5 C 1 -0.213 -7.146 7.410 1.00 0.00 C -HETATM 376 N4 RC5 C 1 -0.047 -6.880 6.168 1.00 0.00 N -HETATM 377 H41 RC5 C 1 -0.121 -7.547 5.431 1.00 0.00 H -HETATM 378 H42 RC5 C 1 -0.092 -5.885 5.971 1.00 0.00 H -HETATM 379 N3 RC5 C 1 -0.216 -8.407 7.826 1.00 0.00 N -HETATM 380 C2 RC5 C 1 -0.354 -8.604 9.197 1.00 0.00 C -HETATM 381 O2 RC5 C 1 -0.254 -9.789 9.635 1.00 0.00 O -HETATM 382 C3' RC5 C 1 -2.143 -6.313 12.417 1.00 0.00 C -HETATM 383 H3' RC5 C 1 -2.379 -6.027 11.445 1.00 0.00 H -HETATM 384 C2' RC5 C 1 -0.639 -6.745 12.511 1.00 0.00 C -HETATM 385 H2'1 RC5 C 1 -0.011 -6.016 12.066 1.00 0.00 H -HETATM 386 O2' RC5 C 1 -0.059 -7.353 13.679 1.00 0.00 O -HETATM 387 HO'2 RC5 C 1 0.094 -6.612 14.270 1.00 0.00 H -HETATM 388 O3' RC5 C 1 -2.519 -5.302 13.324 1.00 0.00 O -HETATM 389 P RC C 2 -2.183 -3.787 13.014 1.00 0.00 P -HETATM 390 O1P RC C 2 -0.760 -3.609 12.908 1.00 0.00 O -HETATM 391 O2P RC C 2 -2.843 -3.002 14.110 1.00 0.00 O -HETATM 392 O5' RC C 2 -2.792 -3.417 11.608 1.00 0.00 O -HETATM 393 C5' RC C 2 -2.046 -2.728 10.569 1.00 0.00 C -HETATM 394 H5'1 RC C 2 -1.149 -3.253 10.294 1.00 0.00 H -HETATM 395 H5'2 RC C 2 -1.733 -1.760 11.012 1.00 0.00 H -HETATM 396 C4' RC C 2 -2.986 -2.609 9.347 1.00 0.00 C -HETATM 397 H4' RC C 2 -3.738 -3.436 9.331 1.00 0.00 H -HETATM 398 O4' RC C 2 -3.712 -1.400 9.652 1.00 0.00 O -HETATM 399 C1' RC C 2 -4.227 -0.886 8.374 1.00 0.00 C -HETATM 400 H1' RC C 2 -5.284 -1.026 8.385 1.00 0.00 H -HETATM 401 N1 RC C 2 -3.875 0.540 8.102 1.00 0.00 N -HETATM 402 C6 RC C 2 -2.986 0.865 7.055 1.00 0.00 C -HETATM 403 H6 RC C 2 -2.524 0.071 6.446 1.00 0.00 H -HETATM 404 C5 RC C 2 -2.813 2.073 6.565 1.00 0.00 C -HETATM 405 H5 RC C 2 -2.310 2.287 5.664 1.00 0.00 H -HETATM 406 C4 RC C 2 -3.534 3.120 7.295 1.00 0.00 C -HETATM 407 N4 RC C 2 -3.594 4.377 6.863 1.00 0.00 N -HETATM 408 H41 RC C 2 -4.438 4.817 7.139 1.00 0.00 H -HETATM 409 H42 RC C 2 -3.166 4.527 5.931 1.00 0.00 H -HETATM 410 N3 RC C 2 -4.309 2.835 8.339 1.00 0.00 N -HETATM 411 C2 RC C 2 -4.560 1.555 8.795 1.00 0.00 C -HETATM 412 O2 RC C 2 -5.402 1.332 9.687 1.00 0.00 O -HETATM 413 C3' RC C 2 -2.462 -2.378 7.904 1.00 0.00 C -HETATM 414 H3' RC C 2 -1.772 -1.580 8.006 1.00 0.00 H -HETATM 415 C2' RC C 2 -3.756 -1.910 7.306 1.00 0.00 C -HETATM 416 H2'1 RC C 2 -3.614 -1.542 6.342 1.00 0.00 H -HETATM 417 O2' RC C 2 -4.658 -2.947 7.074 1.00 0.00 O -HETATM 418 HO'2 RC C 2 -4.448 -3.697 7.639 1.00 0.00 H -HETATM 419 O3' RC C 2 -1.964 -3.415 7.062 1.00 0.00 O -HETATM 420 P RC3 C 3 -0.832 -3.128 5.957 1.00 0.00 P -HETATM 421 O1P RC3 C 3 -0.621 -4.328 5.204 1.00 0.00 O -HETATM 422 O2P RC3 C 3 0.359 -2.617 6.638 1.00 0.00 O -HETATM 423 O5' RC3 C 3 -1.380 -2.095 4.890 1.00 0.00 O -HETATM 424 C5' RC3 C 3 -0.642 -0.903 4.542 1.00 0.00 C -HETATM 425 H5'1 RC3 C 3 0.373 -1.111 4.283 1.00 0.00 H -HETATM 426 H5'2 RC3 C 3 -0.586 -0.131 5.358 1.00 0.00 H -HETATM 427 C4' RC3 C 3 -1.333 -0.182 3.329 1.00 0.00 C -HETATM 428 H4' RC3 C 3 -1.112 0.849 3.422 1.00 0.00 H -HETATM 429 O4' RC3 C 3 -0.922 -0.561 2.039 1.00 0.00 O -HETATM 430 C1' RC3 C 3 -1.758 0.121 1.154 1.00 0.00 C -HETATM 431 H1' RC3 C 3 -1.669 1.167 1.361 1.00 0.00 H -HETATM 432 N1 RC3 C 3 -1.462 -0.195 -0.268 1.00 0.00 N -HETATM 433 C6 RC3 C 3 -1.148 -1.499 -0.582 1.00 0.00 C -HETATM 434 H6 RC3 C 3 -1.438 -2.299 0.080 1.00 0.00 H -HETATM 435 C5 RC3 C 3 -0.765 -1.805 -1.818 1.00 0.00 C -HETATM 436 H5 RC3 C 3 -0.489 -2.860 -2.040 1.00 0.00 H -HETATM 437 C4 RC3 C 3 -0.570 -0.720 -2.727 1.00 0.00 C -HETATM 438 N4 RC3 C 3 -0.021 -0.920 -3.884 1.00 0.00 N -HETATM 439 H41 RC3 C 3 0.326 -0.177 -4.405 1.00 0.00 H -HETATM 440 H42 RC3 C 3 0.266 -1.905 -3.991 1.00 0.00 H -HETATM 441 N3 RC3 C 3 -0.907 0.491 -2.440 1.00 0.00 N -HETATM 442 C2 RC3 C 3 -1.377 0.830 -1.230 1.00 0.00 C -HETATM 443 O2 RC3 C 3 -1.798 1.955 -1.028 1.00 0.00 O -HETATM 444 C3' RC3 C 3 -2.849 -0.168 3.168 1.00 0.00 C -HETATM 445 H3' RC3 C 3 -3.333 -0.949 3.777 1.00 0.00 H -HETATM 446 C2' RC3 C 3 -3.145 -0.371 1.619 1.00 0.00 C -HETATM 447 H2'1 RC3 C 3 -3.360 -1.433 1.364 1.00 0.00 H -HETATM 448 O2' RC3 C 3 -4.179 0.438 1.066 1.00 0.00 O -HETATM 449 HO'2 RC3 C 3 -3.689 1.094 0.599 1.00 0.00 H -HETATM 450 O3' RC3 C 3 -3.205 1.081 3.697 1.00 0.00 O -HETATM 451 H3T RC3 C 3 -2.881 1.248 4.564 1.00 0.00 H +HETATM 360 H5T RC5 C 1 -5.628 -1.972 18.793 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.835 -2.432 19.127 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.594 -2.142 18.390 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -3.607 -0.991 18.467 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -3.610 -2.442 17.371 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.300 -2.494 19.234 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.414 -2.119 20.278 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -1.921 -3.888 19.079 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.598 -4.140 18.705 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.109 -4.748 19.459 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.351 -4.735 17.327 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.491 -3.984 16.183 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -1.040 -3.115 16.209 1.00 0.00 H +HETATM 373 C5 RC5 C 1 -0.044 -4.499 14.990 1.00 0.00 C +HETATM 374 H5 RC5 C 1 -0.127 -3.924 14.125 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.641 -5.761 14.983 1.00 0.00 C +HETATM 376 N4 RC5 C 1 1.178 -6.188 13.837 1.00 0.00 N +HETATM 377 H41 RC5 C 1 1.776 -6.993 13.809 1.00 0.00 H +HETATM 378 H42 RC5 C 1 1.371 -5.445 13.130 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.742 -6.516 16.126 1.00 0.00 N +HETATM 380 C2 RC5 C 1 0.228 -6.035 17.261 1.00 0.00 C +HETATM 381 O2 RC5 C 1 0.222 -6.802 18.213 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -1.000 -1.788 18.863 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -1.000 -1.555 17.774 1.00 0.00 H +HETATM 384 C2' RC5 C 1 0.122 -2.865 19.046 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 0.959 -2.679 18.400 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.683 -3.050 20.417 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 1.390 -2.436 20.649 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -0.590 -0.661 19.682 1.00 0.00 O +HETATM 389 P RC C 2 -1.415 0.796 19.712 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.525 1.903 20.123 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.714 0.583 20.518 1.00 0.00 O +HETATM 392 O5' RC C 2 -1.747 1.086 18.151 1.00 0.00 O +HETATM 393 C5' RC C 2 -0.729 1.145 17.159 1.00 0.00 C +HETATM 394 H5'1 RC C 2 0.166 0.631 17.554 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -0.514 2.231 17.067 1.00 0.00 H +HETATM 396 C4' RC C 2 -1.114 0.437 15.832 1.00 0.00 C +HETATM 397 H4' RC C 2 -2.025 -0.200 16.005 1.00 0.00 H +HETATM 398 O4' RC C 2 -1.519 1.334 14.770 1.00 0.00 O +HETATM 399 C1' RC C 2 -1.755 0.378 13.684 1.00 0.00 C +HETATM 400 H1' RC C 2 -2.798 0.050 13.627 1.00 0.00 H +HETATM 401 N1 RC C 2 -1.558 1.020 12.299 1.00 0.00 N +HETATM 402 C6 RC C 2 -0.624 0.614 11.355 1.00 0.00 C +HETATM 403 H6 RC C 2 0.288 0.174 11.694 1.00 0.00 H +HETATM 404 C5 RC C 2 -0.711 1.046 10.079 1.00 0.00 C +HETATM 405 H5 RC C 2 0.098 0.836 9.353 1.00 0.00 H +HETATM 406 C4 RC C 2 -1.760 1.898 9.696 1.00 0.00 C +HETATM 407 N4 RC C 2 -2.042 2.235 8.416 1.00 0.00 N +HETATM 408 H41 RC C 2 -1.467 1.776 7.729 1.00 0.00 H +HETATM 409 H42 RC C 2 -3.002 2.591 8.169 1.00 0.00 H +HETATM 410 N3 RC C 2 -2.671 2.272 10.581 1.00 0.00 N +HETATM 411 C2 RC C 2 -2.613 1.820 11.815 1.00 0.00 C +HETATM 412 O2 RC C 2 -3.523 2.056 12.633 1.00 0.00 O +HETATM 413 C3' RC C 2 0.034 -0.265 15.103 1.00 0.00 C +HETATM 414 H3' RC C 2 0.655 0.431 14.594 1.00 0.00 H +HETATM 415 C2' RC C 2 -0.887 -0.814 14.009 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -0.249 -1.127 13.171 1.00 0.00 H +HETATM 417 O2' RC C 2 -1.796 -1.886 14.379 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -1.354 -2.707 14.533 1.00 0.00 H +HETATM 419 O3' RC C 2 0.888 -1.143 15.862 1.00 0.00 O +HETATM 420 P RC3 C 3 2.419 -1.389 15.467 1.00 0.00 P +HETATM 421 O1P RC3 C 3 3.079 -2.348 16.381 1.00 0.00 O +HETATM 422 O2P RC3 C 3 2.944 -0.061 15.338 1.00 0.00 O +HETATM 423 O5' RC3 C 3 2.283 -2.101 14.000 1.00 0.00 O +HETATM 424 C5' RC3 C 3 2.455 -1.449 12.771 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 3.534 -1.462 12.657 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 1.954 -0.469 12.679 1.00 0.00 H +HETATM 427 C4' RC3 C 3 1.768 -2.337 11.651 1.00 0.00 C +HETATM 428 H4' RC3 C 3 0.793 -2.670 12.023 1.00 0.00 H +HETATM 429 O4' RC3 C 3 1.677 -1.800 10.336 1.00 0.00 O +HETATM 430 C1' RC3 C 3 2.315 -2.699 9.463 1.00 0.00 C +HETATM 431 H1' RC3 C 3 1.690 -3.503 9.048 1.00 0.00 H +HETATM 432 N1 RC3 C 3 3.045 -2.025 8.390 1.00 0.00 N +HETATM 433 C6 RC3 C 3 2.933 -2.436 7.087 1.00 0.00 C +HETATM 434 H6 RC3 C 3 2.248 -3.221 6.780 1.00 0.00 H +HETATM 435 C5 RC3 C 3 3.519 -1.694 6.086 1.00 0.00 C +HETATM 436 H5 RC3 C 3 3.432 -2.038 5.045 1.00 0.00 H +HETATM 437 C4 RC3 C 3 4.150 -0.477 6.398 1.00 0.00 C +HETATM 438 N4 RC3 C 3 4.488 0.388 5.500 1.00 0.00 N +HETATM 439 H41 RC3 C 3 5.017 1.189 5.813 1.00 0.00 H +HETATM 440 H42 RC3 C 3 3.866 0.441 4.741 1.00 0.00 H +HETATM 441 N3 RC3 C 3 4.415 -0.131 7.649 1.00 0.00 N +HETATM 442 C2 RC3 C 3 3.856 -0.858 8.661 1.00 0.00 C +HETATM 443 O2 RC3 C 3 4.099 -0.423 9.822 1.00 0.00 O +HETATM 444 C3' RC3 C 3 2.517 -3.676 11.527 1.00 0.00 C +HETATM 445 H3' RC3 C 3 3.151 -3.936 12.347 1.00 0.00 H +HETATM 446 C2' RC3 C 3 3.350 -3.432 10.267 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 4.224 -2.852 10.525 1.00 0.00 H +HETATM 448 O2' RC3 C 3 3.754 -4.599 9.581 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 4.021 -5.193 10.217 1.00 0.00 H +HETATM 450 O3' RC3 C 3 1.568 -4.705 11.438 1.00 0.00 O +HETATM 451 H3T RC3 C 3 1.050 -4.492 10.603 1.00 0.00 H TER 452 RC3 C 3 -HETATM 453 H5T RG5 D 1 1.422 -3.516 -5.594 1.00 0.00 H -HETATM 454 O5' RG5 D 1 1.375 -3.440 -4.630 1.00 0.00 O -HETATM 455 C5' RG5 D 1 2.576 -3.066 -3.889 1.00 0.00 C -HETATM 456 H5'1 RG5 D 1 2.181 -2.382 -3.196 1.00 0.00 H -HETATM 457 H5'2 RG5 D 1 3.280 -2.607 -4.544 1.00 0.00 H -HETATM 458 C4' RG5 D 1 3.224 -4.320 -3.281 1.00 0.00 C -HETATM 459 H4' RG5 D 1 4.262 -4.242 -3.028 1.00 0.00 H -HETATM 460 O4' RG5 D 1 2.565 -4.523 -2.031 1.00 0.00 O -HETATM 461 C1' RG5 D 1 2.861 -5.896 -1.716 1.00 0.00 C -HETATM 462 H1' RG5 D 1 3.840 -6.156 -1.533 1.00 0.00 H -HETATM 463 N9 RG5 D 1 1.995 -6.453 -0.603 1.00 0.00 N -HETATM 464 C8 RG5 D 1 1.952 -7.812 -0.337 1.00 0.00 C -HETATM 465 H8 RG5 D 1 2.395 -8.630 -0.913 1.00 0.00 H -HETATM 466 N7 RG5 D 1 1.385 -8.118 0.790 1.00 0.00 N -HETATM 467 C5 RG5 D 1 0.963 -6.916 1.267 1.00 0.00 C -HETATM 468 C6 RG5 D 1 0.286 -6.698 2.519 1.00 0.00 C -HETATM 469 O6 RG5 D 1 -0.072 -7.524 3.364 1.00 0.00 O -HETATM 470 N1 RG5 D 1 -0.094 -5.392 2.705 1.00 0.00 N -HETATM 471 H1 RG5 D 1 -0.555 -5.208 3.597 1.00 0.00 H -HETATM 472 C2 RG5 D 1 0.379 -4.348 1.926 1.00 0.00 C -HETATM 473 N2 RG5 D 1 0.034 -3.152 2.458 1.00 0.00 N -HETATM 474 H21 RG5 D 1 0.324 -2.258 2.020 1.00 0.00 H -HETATM 475 H22 RG5 D 1 -0.451 -3.231 3.335 1.00 0.00 H -HETATM 476 N3 RG5 D 1 1.119 -4.536 0.771 1.00 0.00 N -HETATM 477 C4 RG5 D 1 1.386 -5.869 0.486 1.00 0.00 C -HETATM 478 C3' RG5 D 1 3.236 -5.642 -4.091 1.00 0.00 C -HETATM 479 H3' RG5 D 1 2.578 -5.598 -4.995 1.00 0.00 H -HETATM 480 C2' RG5 D 1 2.584 -6.609 -3.081 1.00 0.00 C -HETATM 481 H2'1 RG5 D 1 1.528 -6.595 -3.337 1.00 0.00 H -HETATM 482 O2' RG5 D 1 3.011 -8.007 -3.129 1.00 0.00 O -HETATM 483 HO'2 RG5 D 1 2.994 -8.309 -4.065 1.00 0.00 H -HETATM 484 O3' RG5 D 1 4.576 -6.081 -4.269 1.00 0.00 O -HETATM 485 P RG D 2 5.306 -5.853 -5.608 1.00 0.00 P -HETATM 486 O1P RG D 2 4.319 -6.157 -6.672 1.00 0.00 O -HETATM 487 O2P RG D 2 6.567 -6.615 -5.466 1.00 0.00 O -HETATM 488 O5' RG D 2 5.640 -4.288 -5.820 1.00 0.00 O -HETATM 489 C5' RG D 2 6.772 -3.656 -5.264 1.00 0.00 C -HETATM 490 H5'1 RG D 2 7.677 -4.007 -5.739 1.00 0.00 H -HETATM 491 H5'2 RG D 2 6.906 -3.922 -4.227 1.00 0.00 H -HETATM 492 C4' RG D 2 6.706 -2.129 -5.425 1.00 0.00 C -HETATM 493 H4' RG D 2 6.348 -1.828 -6.394 1.00 0.00 H -HETATM 494 O4' RG D 2 5.759 -1.521 -4.492 1.00 0.00 O -HETATM 495 C1' RG D 2 6.539 -1.021 -3.405 1.00 0.00 C -HETATM 496 H1' RG D 2 5.916 -0.154 -3.028 1.00 0.00 H -HETATM 497 N9 RG D 2 6.627 -2.007 -2.319 1.00 0.00 N -HETATM 498 C8 RG D 2 7.692 -2.839 -2.074 1.00 0.00 C -HETATM 499 H8 RG D 2 8.612 -2.740 -2.636 1.00 0.00 H -HETATM 500 N7 RG D 2 7.514 -3.600 -1.028 1.00 0.00 N -HETATM 501 C5 RG D 2 6.163 -3.394 -0.646 1.00 0.00 C -HETATM 502 C6 RG D 2 5.315 -3.975 0.347 1.00 0.00 C -HETATM 503 O6 RG D 2 5.678 -4.890 1.153 1.00 0.00 O -HETATM 504 N1 RG D 2 4.054 -3.400 0.479 1.00 0.00 N -HETATM 505 H1 RG D 2 3.460 -3.735 1.190 1.00 0.00 H -HETATM 506 C2 RG D 2 3.663 -2.375 -0.303 1.00 0.00 C -HETATM 507 N2 RG D 2 2.386 -2.033 -0.172 1.00 0.00 N -HETATM 508 H21 RG D 2 1.750 -2.670 0.235 1.00 0.00 H -HETATM 509 H22 RG D 2 2.187 -1.158 -0.607 1.00 0.00 H -HETATM 510 N3 RG D 2 4.407 -1.727 -1.240 1.00 0.00 N -HETATM 511 C4 RG D 2 5.639 -2.320 -1.356 1.00 0.00 C -HETATM 512 C3' RG D 2 8.085 -1.507 -5.178 1.00 0.00 C -HETATM 513 H3' RG D 2 8.769 -2.255 -4.896 1.00 0.00 H -HETATM 514 C2' RG D 2 7.866 -0.551 -3.915 1.00 0.00 C -HETATM 515 H2'1 RG D 2 8.689 -0.659 -3.258 1.00 0.00 H -HETATM 516 O2' RG D 2 7.806 0.870 -4.284 1.00 0.00 O -HETATM 517 HO'2 RG D 2 7.143 1.380 -3.772 1.00 0.00 H -HETATM 518 O3' RG D 2 8.595 -0.881 -6.366 1.00 0.00 O -HETATM 519 P RG3 D 3 9.650 -1.638 -7.395 1.00 0.00 P -HETATM 520 O1P RG3 D 3 9.744 -3.090 -7.151 1.00 0.00 O -HETATM 521 O2P RG3 D 3 10.881 -0.853 -7.359 1.00 0.00 O -HETATM 522 O5' RG3 D 3 8.833 -1.483 -8.867 1.00 0.00 O -HETATM 523 C5' RG3 D 3 7.463 -1.900 -9.044 1.00 0.00 C -HETATM 524 H5'1 RG3 D 3 6.765 -1.158 -8.768 1.00 0.00 H -HETATM 525 H5'2 RG3 D 3 7.202 -2.815 -8.483 1.00 0.00 H -HETATM 526 C4' RG3 D 3 7.312 -2.265 -10.530 1.00 0.00 C -HETATM 527 H4' RG3 D 3 7.811 -3.183 -10.774 1.00 0.00 H -HETATM 528 O4' RG3 D 3 5.895 -2.497 -10.668 1.00 0.00 O -HETATM 529 C1' RG3 D 3 5.240 -1.273 -11.044 1.00 0.00 C -HETATM 530 H1' RG3 D 3 4.621 -1.382 -11.900 1.00 0.00 H -HETATM 531 N9 RG3 D 3 4.321 -0.598 -10.086 1.00 0.00 N -HETATM 532 C8 RG3 D 3 3.822 0.674 -10.158 1.00 0.00 C -HETATM 533 H8 RG3 D 3 4.111 1.235 -11.011 1.00 0.00 H -HETATM 534 N7 RG3 D 3 3.013 0.990 -9.220 1.00 0.00 N -HETATM 535 C5 RG3 D 3 2.891 -0.211 -8.417 1.00 0.00 C -HETATM 536 C6 RG3 D 3 2.080 -0.531 -7.282 1.00 0.00 C -HETATM 537 O6 RG3 D 3 1.301 0.178 -6.606 1.00 0.00 O -HETATM 538 N1 RG3 D 3 2.214 -1.826 -6.939 1.00 0.00 N -HETATM 539 H1 RG3 D 3 1.667 -2.152 -6.112 1.00 0.00 H -HETATM 540 C2 RG3 D 3 2.907 -2.767 -7.592 1.00 0.00 C -HETATM 541 N2 RG3 D 3 2.791 -3.956 -7.046 1.00 0.00 N -HETATM 542 H21 RG3 D 3 2.170 -4.161 -6.229 1.00 0.00 H -HETATM 543 H22 RG3 D 3 3.496 -4.695 -7.199 1.00 0.00 H -HETATM 544 N3 RG3 D 3 3.624 -2.516 -8.728 1.00 0.00 N -HETATM 545 C4 RG3 D 3 3.604 -1.191 -9.042 1.00 0.00 C -HETATM 546 C3' RG3 D 3 7.589 -1.176 -11.548 1.00 0.00 C -HETATM 547 H3' RG3 D 3 8.456 -0.553 -11.282 1.00 0.00 H -HETATM 548 C2' RG3 D 3 6.262 -0.353 -11.599 1.00 0.00 C -HETATM 549 H2'1 RG3 D 3 6.305 0.453 -10.856 1.00 0.00 H -HETATM 550 O2' RG3 D 3 5.878 0.166 -12.847 1.00 0.00 O -HETATM 551 HO'2 RG3 D 3 6.700 0.177 -13.330 1.00 0.00 H -HETATM 552 O3' RG3 D 3 7.835 -1.773 -12.820 1.00 0.00 O -HETATM 553 H3T RG3 D 3 7.653 -1.075 -13.469 1.00 0.00 H +HETATM 453 H5T RG5 D 1 3.125 -12.769 -4.222 1.00 0.00 H +HETATM 454 O5' RG5 D 1 2.282 -12.293 -4.050 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.426 -10.977 -4.479 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 1.464 -10.484 -4.229 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 2.517 -10.891 -5.552 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.667 -10.172 -3.915 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.839 -9.356 -4.681 1.00 0.00 H +HETATM 460 O4' RG5 D 1 3.239 -9.484 -2.736 1.00 0.00 O +HETATM 461 C1' RG5 D 1 4.210 -9.812 -1.715 1.00 0.00 C +HETATM 462 H1' RG5 D 1 5.020 -9.117 -1.629 1.00 0.00 H +HETATM 463 N9 RG5 D 1 3.516 -9.871 -0.339 1.00 0.00 N +HETATM 464 C8 RG5 D 1 3.392 -10.976 0.471 1.00 0.00 C +HETATM 465 H8 RG5 D 1 3.566 -11.995 0.073 1.00 0.00 H +HETATM 466 N7 RG5 D 1 3.093 -10.661 1.728 1.00 0.00 N +HETATM 467 C5 RG5 D 1 2.847 -9.282 1.652 1.00 0.00 C +HETATM 468 C6 RG5 D 1 2.344 -8.426 2.665 1.00 0.00 C +HETATM 469 O6 RG5 D 1 2.104 -8.616 3.869 1.00 0.00 O +HETATM 470 N1 RG5 D 1 2.064 -7.174 2.147 1.00 0.00 N +HETATM 471 H1 RG5 D 1 1.557 -6.523 2.742 1.00 0.00 H +HETATM 472 C2 RG5 D 1 2.312 -6.805 0.852 1.00 0.00 C +HETATM 473 N2 RG5 D 1 1.830 -5.600 0.565 1.00 0.00 N +HETATM 474 H21 RG5 D 1 1.821 -5.311 -0.447 1.00 0.00 H +HETATM 475 H22 RG5 D 1 1.262 -5.053 1.222 1.00 0.00 H +HETATM 476 N3 RG5 D 1 2.863 -7.571 -0.091 1.00 0.00 N +HETATM 477 C4 RG5 D 1 3.095 -8.818 0.389 1.00 0.00 C +HETATM 478 C3' RG5 D 1 4.993 -10.976 -3.657 1.00 0.00 C +HETATM 479 H3' RG5 D 1 4.963 -12.007 -4.195 1.00 0.00 H +HETATM 480 C2' RG5 D 1 4.816 -11.158 -2.123 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 4.009 -11.937 -2.099 1.00 0.00 H +HETATM 482 O2' RG5 D 1 5.881 -11.661 -1.362 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 6.051 -12.578 -1.580 1.00 0.00 H +HETATM 484 O3' RG5 D 1 6.144 -10.255 -3.915 1.00 0.00 O +HETATM 485 P RG D 2 6.701 -10.128 -5.397 1.00 0.00 P +HETATM 486 O1P RG D 2 6.393 -11.356 -6.174 1.00 0.00 O +HETATM 487 O2P RG D 2 8.091 -9.706 -5.244 1.00 0.00 O +HETATM 488 O5' RG D 2 5.898 -8.930 -6.169 1.00 0.00 O +HETATM 489 C5' RG D 2 5.708 -7.632 -5.631 1.00 0.00 C +HETATM 490 H5'1 RG D 2 6.610 -7.025 -5.524 1.00 0.00 H +HETATM 491 H5'2 RG D 2 5.306 -7.595 -4.587 1.00 0.00 H +HETATM 492 C4' RG D 2 4.704 -6.796 -6.409 1.00 0.00 C +HETATM 493 H4' RG D 2 3.821 -7.361 -6.658 1.00 0.00 H +HETATM 494 O4' RG D 2 4.297 -5.811 -5.432 1.00 0.00 O +HETATM 495 C1' RG D 2 4.159 -4.578 -6.081 1.00 0.00 C +HETATM 496 H1' RG D 2 3.210 -4.567 -6.596 1.00 0.00 H +HETATM 497 N9 RG D 2 4.386 -3.488 -5.099 1.00 0.00 N +HETATM 498 C8 RG D 2 5.605 -3.236 -4.506 1.00 0.00 C +HETATM 499 H8 RG D 2 6.571 -3.707 -4.752 1.00 0.00 H +HETATM 500 N7 RG D 2 5.637 -2.280 -3.615 1.00 0.00 N +HETATM 501 C5 RG D 2 4.286 -1.912 -3.638 1.00 0.00 C +HETATM 502 C6 RG D 2 3.706 -0.877 -2.798 1.00 0.00 C +HETATM 503 O6 RG D 2 4.225 -0.145 -1.981 1.00 0.00 O +HETATM 504 N1 RG D 2 2.361 -0.698 -3.043 1.00 0.00 N +HETATM 505 H1 RG D 2 1.847 -0.034 -2.433 1.00 0.00 H +HETATM 506 C2 RG D 2 1.671 -1.301 -4.060 1.00 0.00 C +HETATM 507 N2 RG D 2 0.430 -0.933 -4.279 1.00 0.00 N +HETATM 508 H21 RG D 2 -0.220 -1.653 -4.649 1.00 0.00 H +HETATM 509 H22 RG D 2 0.005 -0.359 -3.520 1.00 0.00 H +HETATM 510 N3 RG D 2 2.150 -2.275 -4.853 1.00 0.00 N +HETATM 511 C4 RG D 2 3.530 -2.530 -4.612 1.00 0.00 C +HETATM 512 C3' RG D 2 5.303 -6.065 -7.618 1.00 0.00 C +HETATM 513 H3' RG D 2 6.348 -6.333 -7.658 1.00 0.00 H +HETATM 514 C2' RG D 2 5.252 -4.623 -7.176 1.00 0.00 C +HETATM 515 H2'1 RG D 2 6.160 -4.501 -6.696 1.00 0.00 H +HETATM 516 O2' RG D 2 5.069 -3.587 -8.113 1.00 0.00 O +HETATM 517 HO'2 RG D 2 5.972 -3.290 -8.386 1.00 0.00 H +HETATM 518 O3' RG D 2 4.600 -6.272 -8.830 1.00 0.00 O +HETATM 519 P RG3 D 3 5.015 -7.435 -9.933 1.00 0.00 P +HETATM 520 O1P RG3 D 3 4.181 -8.651 -9.719 1.00 0.00 O +HETATM 521 O2P RG3 D 3 6.476 -7.492 -9.886 1.00 0.00 O +HETATM 522 O5' RG3 D 3 4.577 -6.886 -11.348 1.00 0.00 O +HETATM 523 C5' RG3 D 3 5.435 -6.113 -12.073 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.149 -5.604 -11.398 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 4.933 -5.270 -12.540 1.00 0.00 H +HETATM 526 C4' RG3 D 3 6.213 -6.857 -13.183 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.034 -6.155 -13.366 1.00 0.00 H +HETATM 528 O4' RG3 D 3 6.640 -8.154 -12.755 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.960 -9.143 -13.526 1.00 0.00 C +HETATM 530 H1' RG3 D 3 6.614 -9.455 -14.415 1.00 0.00 H +HETATM 531 N9 RG3 D 3 5.369 -10.262 -12.714 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.426 -11.137 -13.086 1.00 0.00 C +HETATM 533 H8 RG3 D 3 3.851 -11.089 -14.031 1.00 0.00 H +HETATM 534 N7 RG3 D 3 4.164 -12.164 -12.292 1.00 0.00 N +HETATM 535 C5 RG3 D 3 4.979 -11.738 -11.167 1.00 0.00 C +HETATM 536 C6 RG3 D 3 5.212 -12.331 -9.856 1.00 0.00 C +HETATM 537 O6 RG3 D 3 4.821 -13.417 -9.409 1.00 0.00 O +HETATM 538 N1 RG3 D 3 5.938 -11.554 -9.005 1.00 0.00 N +HETATM 539 H1 RG3 D 3 5.925 -11.776 -8.028 1.00 0.00 H +HETATM 540 C2 RG3 D 3 6.801 -10.543 -9.470 1.00 0.00 C +HETATM 541 N2 RG3 D 3 7.464 -9.843 -8.612 1.00 0.00 N +HETATM 542 H21 RG3 D 3 7.375 -8.951 -9.066 1.00 0.00 H +HETATM 543 H22 RG3 D 3 7.205 -9.951 -7.587 1.00 0.00 H +HETATM 544 N3 RG3 D 3 6.885 -10.239 -10.762 1.00 0.00 N +HETATM 545 C4 RG3 D 3 5.835 -10.745 -11.528 1.00 0.00 C +HETATM 546 C3' RG3 D 3 5.386 -6.958 -14.456 1.00 0.00 C +HETATM 547 H3' RG3 D 3 4.683 -6.092 -14.583 1.00 0.00 H +HETATM 548 C2' RG3 D 3 4.776 -8.333 -14.216 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 3.980 -8.255 -13.464 1.00 0.00 H +HETATM 550 O2' RG3 D 3 4.183 -9.114 -15.251 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 3.854 -9.959 -14.978 1.00 0.00 H +HETATM 552 O3' RG3 D 3 6.295 -6.937 -15.554 1.00 0.00 O +HETATM 553 H3T RG3 D 3 5.813 -7.219 -16.334 1.00 0.00 H TER 554 RG3 D 3 -HETATM 555 H5T RU5 E 1 8.765 -1.498 3.491 1.00 0.00 H -HETATM 556 O5' RU5 E 1 8.758 -1.296 4.446 1.00 0.00 O -HETATM 557 C5' RU5 E 1 8.252 -0.004 4.519 1.00 0.00 C -HETATM 558 H5'1 RU5 E 1 7.511 0.113 3.717 1.00 0.00 H -HETATM 559 H5'2 RU5 E 1 9.108 0.661 4.327 1.00 0.00 H -HETATM 560 C4' RU5 E 1 7.692 0.409 5.957 1.00 0.00 C -HETATM 561 H4' RU5 E 1 7.724 1.492 5.993 1.00 0.00 H -HETATM 562 O4' RU5 E 1 6.268 -0.012 5.902 1.00 0.00 O -HETATM 563 C1' RU5 E 1 6.173 -1.092 6.751 1.00 0.00 C -HETATM 564 H1' RU5 E 1 5.717 -0.703 7.709 1.00 0.00 H -HETATM 565 N1 RU5 E 1 5.207 -2.082 6.163 1.00 0.00 N -HETATM 566 C6 RU5 E 1 5.506 -2.678 4.980 1.00 0.00 C -HETATM 567 H6 RU5 E 1 6.529 -2.488 4.463 1.00 0.00 H -HETATM 568 C5 RU5 E 1 4.550 -3.418 4.320 1.00 0.00 C -HETATM 569 H5 RU5 E 1 4.782 -3.943 3.408 1.00 0.00 H -HETATM 570 C4 RU5 E 1 3.271 -3.594 4.786 1.00 0.00 C -HETATM 571 O4 RU5 E 1 2.457 -4.239 4.139 1.00 0.00 O -HETATM 572 N3 RU5 E 1 2.958 -2.984 5.952 1.00 0.00 N -HETATM 573 H3 RU5 E 1 2.051 -3.117 6.374 1.00 0.00 H -HETATM 574 C2 RU5 E 1 3.919 -2.271 6.693 1.00 0.00 C -HETATM 575 O2 RU5 E 1 3.557 -1.813 7.771 1.00 0.00 O -HETATM 576 C3' RU5 E 1 8.438 -0.300 7.109 1.00 0.00 C -HETATM 577 H3' RU5 E 1 9.425 -0.493 6.742 1.00 0.00 H -HETATM 578 C2' RU5 E 1 7.570 -1.582 7.165 1.00 0.00 C -HETATM 579 H2'1 RU5 E 1 8.033 -2.294 6.443 1.00 0.00 H -HETATM 580 O2' RU5 E 1 7.479 -2.169 8.443 1.00 0.00 O -HETATM 581 HO'2 RU5 E 1 6.974 -1.543 9.000 1.00 0.00 H -HETATM 582 O3' RU5 E 1 8.494 0.457 8.305 1.00 0.00 O -HETATM 583 P RU E 2 9.521 1.610 8.532 1.00 0.00 P -HETATM 584 O1P RU E 2 10.934 1.167 8.196 1.00 0.00 O -HETATM 585 O2P RU E 2 9.334 2.201 9.871 1.00 0.00 O -HETATM 586 O5' RU E 2 9.196 2.806 7.611 1.00 0.00 O -HETATM 587 C5' RU E 2 9.828 3.038 6.345 1.00 0.00 C -HETATM 588 H5'1 RU E 2 9.770 2.059 5.778 1.00 0.00 H -HETATM 589 H5'2 RU E 2 10.821 3.389 6.514 1.00 0.00 H -HETATM 590 C4' RU E 2 9.041 4.104 5.577 1.00 0.00 C -HETATM 591 H4' RU E 2 8.679 4.789 6.282 1.00 0.00 H -HETATM 592 O4' RU E 2 7.794 3.621 4.905 1.00 0.00 O -HETATM 593 C1' RU E 2 8.082 3.495 3.517 1.00 0.00 C -HETATM 594 H1' RU E 2 8.032 2.459 3.161 1.00 0.00 H -HETATM 595 N1 RU E 2 7.003 4.209 2.762 1.00 0.00 N -HETATM 596 C6 RU E 2 6.232 3.481 1.906 1.00 0.00 C -HETATM 597 H6 RU E 2 6.323 2.423 1.829 1.00 0.00 H -HETATM 598 C5 RU E 2 5.195 4.003 1.183 1.00 0.00 C -HETATM 599 H5 RU E 2 4.593 3.335 0.679 1.00 0.00 H -HETATM 600 C4 RU E 2 4.837 5.416 1.281 1.00 0.00 C -HETATM 601 O4 RU E 2 3.947 6.044 0.729 1.00 0.00 O -HETATM 602 N3 RU E 2 5.641 6.089 2.137 1.00 0.00 N -HETATM 603 H3 RU E 2 5.526 7.091 2.229 1.00 0.00 H -HETATM 604 C2 RU E 2 6.725 5.591 2.869 1.00 0.00 C -HETATM 605 O2 RU E 2 7.250 6.416 3.660 1.00 0.00 O -HETATM 606 C3' RU E 2 9.877 4.874 4.486 1.00 0.00 C -HETATM 607 H3' RU E 2 9.378 5.767 4.201 1.00 0.00 H -HETATM 608 C2' RU E 2 9.556 3.930 3.318 1.00 0.00 C -HETATM 609 H2'1 RU E 2 9.741 4.457 2.297 1.00 0.00 H -HETATM 610 O2' RU E 2 10.302 2.689 3.383 1.00 0.00 O -HETATM 611 HO'2 RU E 2 10.113 2.206 2.590 1.00 0.00 H -HETATM 612 O3' RU E 2 11.165 5.357 4.830 1.00 0.00 O -HETATM 613 P RU3 E 3 11.944 6.530 4.002 1.00 0.00 P -HETATM 614 O1P RU3 E 3 13.350 6.525 4.481 1.00 0.00 O -HETATM 615 O2P RU3 E 3 11.181 7.754 4.168 1.00 0.00 O -HETATM 616 O5' RU3 E 3 12.116 6.257 2.380 1.00 0.00 O -HETATM 617 C5' RU3 E 3 11.049 6.575 1.356 1.00 0.00 C -HETATM 618 H5'1 RU3 E 3 11.028 7.643 1.157 1.00 0.00 H -HETATM 619 H5'2 RU3 E 3 10.058 6.365 1.781 1.00 0.00 H -HETATM 620 C4' RU3 E 3 11.071 5.668 0.138 1.00 0.00 C -HETATM 621 H4' RU3 E 3 11.841 4.992 0.389 1.00 0.00 H -HETATM 622 O4' RU3 E 3 9.784 5.071 -0.058 1.00 0.00 O -HETATM 623 C1' RU3 E 3 9.529 4.959 -1.431 1.00 0.00 C -HETATM 624 H1' RU3 E 3 9.860 3.975 -1.783 1.00 0.00 H -HETATM 625 N1 RU3 E 3 8.058 5.019 -1.638 1.00 0.00 N -HETATM 626 C6 RU3 E 3 7.463 4.109 -2.466 1.00 0.00 C -HETATM 627 H6 RU3 E 3 8.049 3.186 -2.692 1.00 0.00 H -HETATM 628 C5 RU3 E 3 6.163 4.265 -2.913 1.00 0.00 C -HETATM 629 H5 RU3 E 3 5.733 3.490 -3.515 1.00 0.00 H -HETATM 630 C4 RU3 E 3 5.342 5.377 -2.399 1.00 0.00 C -HETATM 631 O4 RU3 E 3 4.216 5.661 -2.767 1.00 0.00 O -HETATM 632 N3 RU3 E 3 6.004 6.222 -1.536 1.00 0.00 N -HETATM 633 H3 RU3 E 3 5.465 6.975 -1.193 1.00 0.00 H -HETATM 634 C2 RU3 E 3 7.348 6.156 -1.191 1.00 0.00 C -HETATM 635 O2 RU3 E 3 7.804 7.096 -0.673 1.00 0.00 O -HETATM 636 C3' RU3 E 3 11.436 6.337 -1.148 1.00 0.00 C -HETATM 637 H3' RU3 E 3 11.357 7.412 -0.963 1.00 0.00 H -HETATM 638 C2' RU3 E 3 10.327 5.982 -2.213 1.00 0.00 C -HETATM 639 H2'1 RU3 E 3 9.750 6.882 -2.356 1.00 0.00 H -HETATM 640 O2' RU3 E 3 10.734 5.598 -3.522 1.00 0.00 O -HETATM 641 HO'2 RU3 E 3 11.302 6.352 -3.789 1.00 0.00 H -HETATM 642 O3' RU3 E 3 12.793 6.024 -1.449 1.00 0.00 O -HETATM 643 H3T RU3 E 3 12.860 5.091 -1.459 1.00 0.00 H +HETATM 555 H5T RU5 E 1 10.394 10.237 -2.081 1.00 0.00 H +HETATM 556 O5' RU5 E 1 10.824 9.406 -2.474 1.00 0.00 O +HETATM 557 C5' RU5 E 1 9.848 8.577 -3.150 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 9.183 9.224 -3.838 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.177 8.121 -2.437 1.00 0.00 H +HETATM 560 C4' RU5 E 1 10.431 7.457 -3.925 1.00 0.00 C +HETATM 561 H4' RU5 E 1 11.499 7.741 -4.119 1.00 0.00 H +HETATM 562 O4' RU5 E 1 10.435 6.215 -3.164 1.00 0.00 O +HETATM 563 C1' RU5 E 1 9.420 5.359 -3.710 1.00 0.00 C +HETATM 564 H1' RU5 E 1 9.945 4.493 -4.213 1.00 0.00 H +HETATM 565 N1 RU5 E 1 8.521 4.800 -2.683 1.00 0.00 N +HETATM 566 C6 RU5 E 1 7.135 5.061 -2.618 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.523 5.518 -3.461 1.00 0.00 H +HETATM 568 C5 RU5 E 1 6.369 4.636 -1.623 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.309 4.884 -1.688 1.00 0.00 H +HETATM 570 C4 RU5 E 1 6.922 3.927 -0.472 1.00 0.00 C +HETATM 571 O4 RU5 E 1 6.370 3.892 0.600 1.00 0.00 O +HETATM 572 N3 RU5 E 1 8.250 3.561 -0.664 1.00 0.00 N +HETATM 573 H3 RU5 E 1 8.732 2.955 0.041 1.00 0.00 H +HETATM 574 C2 RU5 E 1 9.067 3.928 -1.729 1.00 0.00 C +HETATM 575 O2 RU5 E 1 10.205 3.395 -1.790 1.00 0.00 O +HETATM 576 C3' RU5 E 1 9.708 7.304 -5.299 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.267 8.226 -5.645 1.00 0.00 H +HETATM 578 C2' RU5 E 1 8.709 6.202 -4.821 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 7.866 6.690 -4.325 1.00 0.00 H +HETATM 580 O2' RU5 E 1 8.159 5.511 -5.965 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 7.148 5.559 -5.867 1.00 0.00 H +HETATM 582 O3' RU5 E 1 10.590 6.682 -6.290 1.00 0.00 O +HETATM 583 P RU E 2 11.546 7.433 -7.421 1.00 0.00 P +HETATM 584 O1P RU E 2 12.188 6.329 -8.157 1.00 0.00 O +HETATM 585 O2P RU E 2 12.461 8.411 -6.793 1.00 0.00 O +HETATM 586 O5' RU E 2 10.549 8.282 -8.446 1.00 0.00 O +HETATM 587 C5' RU E 2 9.405 7.612 -9.035 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.009 6.768 -8.416 1.00 0.00 H +HETATM 589 H5'2 RU E 2 9.648 7.134 -9.993 1.00 0.00 H +HETATM 590 C4' RU E 2 8.242 8.673 -9.241 1.00 0.00 C +HETATM 591 H4' RU E 2 8.763 9.578 -9.362 1.00 0.00 H +HETATM 592 O4' RU E 2 7.416 8.662 -8.066 1.00 0.00 O +HETATM 593 C1' RU E 2 6.417 7.709 -8.330 1.00 0.00 C +HETATM 594 H1' RU E 2 6.700 6.727 -7.972 1.00 0.00 H +HETATM 595 N1 RU E 2 5.159 7.892 -7.540 1.00 0.00 N +HETATM 596 C6 RU E 2 4.734 6.811 -6.794 1.00 0.00 C +HETATM 597 H6 RU E 2 5.389 5.985 -6.673 1.00 0.00 H +HETATM 598 C5 RU E 2 3.490 6.767 -6.203 1.00 0.00 C +HETATM 599 H5 RU E 2 3.167 5.945 -5.587 1.00 0.00 H +HETATM 600 C4 RU E 2 2.634 7.911 -6.373 1.00 0.00 C +HETATM 601 O4 RU E 2 1.524 7.953 -5.892 1.00 0.00 O +HETATM 602 N3 RU E 2 3.115 8.972 -7.097 1.00 0.00 N +HETATM 603 H3 RU E 2 2.500 9.775 -7.025 1.00 0.00 H +HETATM 604 C2 RU E 2 4.342 9.061 -7.666 1.00 0.00 C +HETATM 605 O2 RU E 2 4.570 10.037 -8.419 1.00 0.00 O +HETATM 606 C3' RU E 2 7.275 8.545 -10.465 1.00 0.00 C +HETATM 607 H3' RU E 2 6.854 9.512 -10.527 1.00 0.00 H +HETATM 608 C2' RU E 2 6.184 7.603 -9.916 1.00 0.00 C +HETATM 609 H2'1 RU E 2 5.272 8.025 -10.277 1.00 0.00 H +HETATM 610 O2' RU E 2 6.340 6.267 -10.373 1.00 0.00 O +HETATM 611 HO'2 RU E 2 7.138 5.902 -9.907 1.00 0.00 H +HETATM 612 O3' RU E 2 7.866 8.286 -11.723 1.00 0.00 O +HETATM 613 P RU3 E 3 7.355 9.105 -13.043 1.00 0.00 P +HETATM 614 O1P RU3 E 3 8.203 8.622 -14.100 1.00 0.00 O +HETATM 615 O2P RU3 E 3 7.345 10.589 -12.796 1.00 0.00 O +HETATM 616 O5' RU3 E 3 5.794 8.614 -13.450 1.00 0.00 O +HETATM 617 C5' RU3 E 3 5.442 7.256 -13.309 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 4.492 7.271 -12.715 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 6.218 6.717 -12.850 1.00 0.00 H +HETATM 620 C4' RU3 E 3 5.086 6.469 -14.631 1.00 0.00 C +HETATM 621 H4' RU3 E 3 5.941 6.166 -15.161 1.00 0.00 H +HETATM 622 O4' RU3 E 3 4.403 5.269 -14.210 1.00 0.00 O +HETATM 623 C1' RU3 E 3 3.027 5.361 -14.546 1.00 0.00 C +HETATM 624 H1' RU3 E 3 2.811 4.726 -15.492 1.00 0.00 H +HETATM 625 N1 RU3 E 3 2.061 4.874 -13.525 1.00 0.00 N +HETATM 626 C6 RU3 E 3 1.999 5.376 -12.251 1.00 0.00 C +HETATM 627 H6 RU3 E 3 2.914 5.879 -11.904 1.00 0.00 H +HETATM 628 C5 RU3 E 3 1.002 5.208 -11.390 1.00 0.00 C +HETATM 629 H5 RU3 E 3 0.926 5.712 -10.438 1.00 0.00 H +HETATM 630 C4 RU3 E 3 -0.113 4.423 -11.819 1.00 0.00 C +HETATM 631 O4 RU3 E 3 -1.230 4.290 -11.335 1.00 0.00 O +HETATM 632 N3 RU3 E 3 0.092 3.726 -12.982 1.00 0.00 N +HETATM 633 H3 RU3 E 3 -0.536 3.004 -13.073 1.00 0.00 H +HETATM 634 C2 RU3 E 3 1.139 3.865 -13.861 1.00 0.00 C +HETATM 635 O2 RU3 E 3 1.165 3.079 -14.845 1.00 0.00 O +HETATM 636 C3' RU3 E 3 4.110 7.316 -15.490 1.00 0.00 C +HETATM 637 H3' RU3 E 3 4.223 8.430 -15.337 1.00 0.00 H +HETATM 638 C2' RU3 E 3 2.735 6.794 -15.008 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 2.363 7.351 -14.127 1.00 0.00 H +HETATM 640 O2' RU3 E 3 1.636 6.878 -15.959 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 1.978 6.835 -16.903 1.00 0.00 H +HETATM 642 O3' RU3 E 3 4.382 6.943 -16.834 1.00 0.00 O +HETATM 643 H3T RU3 E 3 3.585 7.266 -17.287 1.00 0.00 H TER 644 RU3 E 3 -HETATM 645 H5T RAN F 1 9.475 -14.913 7.993 1.00 0.00 H -HETATM 646 O5' RAN F 1 10.162 -14.262 8.196 1.00 0.00 O -HETATM 647 C5' RAN F 1 9.645 -12.972 7.882 1.00 0.00 C -HETATM 648 H5'1 RAN F 1 8.795 -12.719 8.516 1.00 0.00 H -HETATM 649 H5'2 RAN F 1 9.315 -13.090 6.827 1.00 0.00 H -HETATM 650 C4' RAN F 1 10.706 -11.812 7.983 1.00 0.00 C -HETATM 651 H4' RAN F 1 11.487 -12.146 7.293 1.00 0.00 H -HETATM 652 O4' RAN F 1 10.322 -10.554 7.336 1.00 0.00 O -HETATM 653 C1' RAN F 1 10.719 -9.475 8.186 1.00 0.00 C -HETATM 654 H1' RAN F 1 11.705 -9.147 7.861 1.00 0.00 H -HETATM 655 N9 RAN F 1 9.826 -8.217 8.213 1.00 0.00 N -HETATM 656 C8 RAN F 1 9.981 -7.096 8.974 1.00 0.00 C -HETATM 657 H8 RAN F 1 10.717 -7.035 9.836 1.00 0.00 H -HETATM 658 N7 RAN F 1 9.126 -6.190 8.792 1.00 0.00 N -HETATM 659 C5 RAN F 1 8.380 -6.702 7.738 1.00 0.00 C -HETATM 660 C6 RAN F 1 7.366 -6.137 6.930 1.00 0.00 C -HETATM 661 N6 RAN F 1 6.798 -4.968 7.115 1.00 0.00 N -HETATM 662 H61 RAN F 1 6.093 -4.696 6.418 1.00 0.00 H -HETATM 663 H62 RAN F 1 7.166 -4.367 7.840 1.00 0.00 H -HETATM 664 N1 RAN F 1 6.796 -6.793 5.978 1.00 0.00 N -HETATM 665 C2 RAN F 1 7.372 -7.933 5.632 1.00 0.00 C -HETATM 666 H2 RAN F 1 7.042 -8.543 4.757 1.00 0.00 H -HETATM 667 N3 RAN F 1 8.328 -8.605 6.262 1.00 0.00 N -HETATM 668 C4 RAN F 1 8.817 -7.939 7.358 1.00 0.00 C -HETATM 669 C3' RAN F 1 11.348 -11.430 9.267 1.00 0.00 C -HETATM 670 H3' RAN F 1 10.957 -12.108 10.071 1.00 0.00 H -HETATM 671 C2' RAN F 1 10.804 -10.045 9.570 1.00 0.00 C -HETATM 672 H2'1 RAN F 1 9.818 -10.118 9.939 1.00 0.00 H -HETATM 673 O2' RAN F 1 11.570 -9.245 10.568 1.00 0.00 O -HETATM 674 HO'2 RAN F 1 10.996 -9.116 11.357 1.00 0.00 H -HETATM 675 O3' RAN F 1 12.817 -11.521 9.214 1.00 0.00 O -HETATM 676 H3T RAN F 1 13.119 -12.063 8.525 1.00 0.00 H +HETATM 645 H5T RAN F 1 7.116 10.448 11.501 1.00 0.00 H +HETATM 646 O5' RAN F 1 7.624 10.772 10.783 1.00 0.00 O +HETATM 647 C5' RAN F 1 7.421 10.092 9.557 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 7.393 10.664 8.662 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 6.431 9.772 9.765 1.00 0.00 H +HETATM 650 C4' RAN F 1 8.300 8.880 9.282 1.00 0.00 C +HETATM 651 H4' RAN F 1 8.659 8.495 10.301 1.00 0.00 H +HETATM 652 O4' RAN F 1 7.520 7.861 8.687 1.00 0.00 O +HETATM 653 C1' RAN F 1 8.385 6.782 8.202 1.00 0.00 C +HETATM 654 H1' RAN F 1 8.240 5.928 8.940 1.00 0.00 H +HETATM 655 N9 RAN F 1 7.819 6.354 6.873 1.00 0.00 N +HETATM 656 C8 RAN F 1 8.002 6.877 5.589 1.00 0.00 C +HETATM 657 H8 RAN F 1 8.583 7.693 5.417 1.00 0.00 H +HETATM 658 N7 RAN F 1 7.437 6.066 4.729 1.00 0.00 N +HETATM 659 C5 RAN F 1 6.944 4.948 5.386 1.00 0.00 C +HETATM 660 C6 RAN F 1 6.345 3.738 4.972 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.180 3.333 3.730 1.00 0.00 N +HETATM 662 H61 RAN F 1 5.725 2.474 3.575 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.558 3.897 2.977 1.00 0.00 H +HETATM 664 N1 RAN F 1 5.853 2.930 5.927 1.00 0.00 N +HETATM 665 C2 RAN F 1 6.114 3.201 7.190 1.00 0.00 C +HETATM 666 H2 RAN F 1 5.816 2.492 7.929 1.00 0.00 H +HETATM 667 N3 RAN F 1 6.700 4.315 7.673 1.00 0.00 N +HETATM 668 C4 RAN F 1 7.057 5.209 6.703 1.00 0.00 C +HETATM 669 C3' RAN F 1 9.390 8.980 8.231 1.00 0.00 C +HETATM 670 H3' RAN F 1 8.916 9.364 7.286 1.00 0.00 H +HETATM 671 C2' RAN F 1 9.770 7.458 8.125 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.321 7.182 7.238 1.00 0.00 H +HETATM 673 O2' RAN F 1 10.377 7.040 9.312 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.342 6.092 9.466 1.00 0.00 H +HETATM 675 O3' RAN F 1 10.472 9.949 8.418 1.00 0.00 O +HETATM 676 H3T RAN F 1 10.374 10.650 7.750 1.00 0.00 H TER 677 RAN F 1 -HETATM 678 H5T RCN G 1 6.918 11.971 13.673 1.00 0.00 H -HETATM 679 O5' RCN G 1 7.661 11.594 14.060 1.00 0.00 O -HETATM 680 C5' RCN G 1 8.298 10.795 13.035 1.00 0.00 C -HETATM 681 H5'1 RCN G 1 9.185 11.288 12.711 1.00 0.00 H -HETATM 682 H5'2 RCN G 1 7.706 10.704 12.096 1.00 0.00 H -HETATM 683 C4' RCN G 1 8.502 9.327 13.593 1.00 0.00 C -HETATM 684 H4' RCN G 1 7.958 9.129 14.490 1.00 0.00 H -HETATM 685 O4' RCN G 1 7.980 8.418 12.651 1.00 0.00 O -HETATM 686 C1' RCN G 1 8.947 7.431 12.339 1.00 0.00 C -HETATM 687 H1' RCN G 1 8.611 6.394 12.602 1.00 0.00 H -HETATM 688 N1 RCN G 1 9.239 7.323 10.824 1.00 0.00 N -HETATM 689 C6 RCN G 1 8.988 6.183 10.097 1.00 0.00 C -HETATM 690 H6 RCN G 1 8.641 5.269 10.630 1.00 0.00 H -HETATM 691 C5 RCN G 1 9.298 6.105 8.763 1.00 0.00 C -HETATM 692 H5 RCN G 1 9.135 5.123 8.278 1.00 0.00 H -HETATM 693 C4 RCN G 1 9.937 7.217 8.211 1.00 0.00 C -HETATM 694 N4 RCN G 1 10.247 7.177 6.997 1.00 0.00 N -HETATM 695 H41 RCN G 1 10.618 7.994 6.458 1.00 0.00 H -HETATM 696 H42 RCN G 1 10.103 6.333 6.472 1.00 0.00 H -HETATM 697 N3 RCN G 1 10.202 8.346 8.894 1.00 0.00 N -HETATM 698 C2 RCN G 1 9.860 8.449 10.189 1.00 0.00 C -HETATM 699 O2 RCN G 1 10.068 9.509 10.851 1.00 0.00 O -HETATM 700 C3' RCN G 1 10.034 8.981 13.823 1.00 0.00 C -HETATM 701 H3' RCN G 1 10.549 9.675 13.119 1.00 0.00 H -HETATM 702 C2' RCN G 1 10.135 7.500 13.279 1.00 0.00 C -HETATM 703 H2'1 RCN G 1 10.968 7.441 12.569 1.00 0.00 H -HETATM 704 O2' RCN G 1 10.286 6.427 14.162 1.00 0.00 O -HETATM 705 HO'2 RCN G 1 11.021 6.618 14.713 1.00 0.00 H -HETATM 706 O3' RCN G 1 10.523 9.156 15.153 1.00 0.00 O -HETATM 707 H3T RCN G 1 9.808 9.536 15.649 1.00 0.00 H +HETATM 678 H5T RCN G 1 0.612 -16.795 8.909 1.00 0.00 H +HETATM 679 O5' RCN G 1 0.774 -17.016 7.998 1.00 0.00 O +HETATM 680 C5' RCN G 1 1.476 -16.021 7.228 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 1.720 -15.100 7.839 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 0.826 -15.746 6.393 1.00 0.00 H +HETATM 683 C4' RCN G 1 2.682 -16.659 6.581 1.00 0.00 C +HETATM 684 H4' RCN G 1 2.327 -17.616 6.447 1.00 0.00 H +HETATM 685 O4' RCN G 1 3.063 -16.067 5.369 1.00 0.00 O +HETATM 686 C1' RCN G 1 4.468 -16.096 5.306 1.00 0.00 C +HETATM 687 H1' RCN G 1 4.777 -17.118 4.955 1.00 0.00 H +HETATM 688 N1 RCN G 1 4.867 -15.010 4.317 1.00 0.00 N +HETATM 689 C6 RCN G 1 4.427 -13.704 4.467 1.00 0.00 C +HETATM 690 H6 RCN G 1 3.850 -13.443 5.324 1.00 0.00 H +HETATM 691 C5 RCN G 1 4.823 -12.722 3.616 1.00 0.00 C +HETATM 692 H5 RCN G 1 4.476 -11.716 3.696 1.00 0.00 H +HETATM 693 C4 RCN G 1 5.495 -13.143 2.466 1.00 0.00 C +HETATM 694 N4 RCN G 1 5.751 -12.276 1.495 1.00 0.00 N +HETATM 695 H41 RCN G 1 6.219 -12.500 0.597 1.00 0.00 H +HETATM 696 H42 RCN G 1 5.128 -11.480 1.476 1.00 0.00 H +HETATM 697 N3 RCN G 1 5.959 -14.381 2.311 1.00 0.00 N +HETATM 698 C2 RCN G 1 5.655 -15.341 3.218 1.00 0.00 C +HETATM 699 O2 RCN G 1 6.115 -16.486 3.120 1.00 0.00 O +HETATM 700 C3' RCN G 1 4.009 -16.850 7.457 1.00 0.00 C +HETATM 701 H3' RCN G 1 3.668 -16.438 8.392 1.00 0.00 H +HETATM 702 C2' RCN G 1 4.993 -15.888 6.734 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 4.819 -14.817 7.043 1.00 0.00 H +HETATM 704 O2' RCN G 1 6.354 -16.085 6.943 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 6.620 -15.526 7.606 1.00 0.00 H +HETATM 706 O3' RCN G 1 4.282 -18.259 7.529 1.00 0.00 O +HETATM 707 H3T RCN G 1 3.554 -18.791 7.186 1.00 0.00 H TER 708 RCN G 1 -HETATM 709 H5T RGN H 1 10.033 -13.370 -9.716 1.00 0.00 H -HETATM 710 O5' RGN H 1 10.376 -13.396 -8.772 1.00 0.00 O -HETATM 711 C5' RGN H 1 9.478 -12.749 -7.918 1.00 0.00 C -HETATM 712 H5'1 RGN H 1 8.528 -13.047 -8.237 1.00 0.00 H -HETATM 713 H5'2 RGN H 1 9.517 -11.629 -7.963 1.00 0.00 H -HETATM 714 C4' RGN H 1 9.745 -13.097 -6.415 1.00 0.00 C -HETATM 715 H4' RGN H 1 10.635 -12.540 -6.050 1.00 0.00 H -HETATM 716 O4' RGN H 1 8.680 -12.580 -5.630 1.00 0.00 O -HETATM 717 C1' RGN H 1 8.253 -13.579 -4.711 1.00 0.00 C -HETATM 718 H1' RGN H 1 8.872 -13.568 -3.855 1.00 0.00 H -HETATM 719 N9 RGN H 1 6.852 -13.498 -4.207 1.00 0.00 N -HETATM 720 C8 RGN H 1 6.138 -14.515 -3.629 1.00 0.00 C -HETATM 721 H8 RGN H 1 6.451 -15.540 -3.553 1.00 0.00 H -HETATM 722 N7 RGN H 1 4.827 -14.238 -3.446 1.00 0.00 N -HETATM 723 C5 RGN H 1 4.825 -12.852 -3.655 1.00 0.00 C -HETATM 724 C6 RGN H 1 3.807 -11.833 -3.327 1.00 0.00 C -HETATM 725 O6 RGN H 1 2.643 -11.899 -3.010 1.00 0.00 O -HETATM 726 N1 RGN H 1 4.251 -10.572 -3.440 1.00 0.00 N -HETATM 727 H1 RGN H 1 3.463 -9.882 -3.526 1.00 0.00 H -HETATM 728 C2 RGN H 1 5.410 -10.235 -3.903 1.00 0.00 C -HETATM 729 N2 RGN H 1 5.498 -9.009 -4.202 1.00 0.00 N -HETATM 730 H21 RGN H 1 4.704 -8.424 -3.978 1.00 0.00 H -HETATM 731 H22 RGN H 1 6.167 -8.641 -4.795 1.00 0.00 H -HETATM 732 N3 RGN H 1 6.374 -11.021 -4.275 1.00 0.00 N -HETATM 733 C4 RGN H 1 6.078 -12.400 -4.040 1.00 0.00 C -HETATM 734 C3' RGN H 1 9.901 -14.601 -6.164 1.00 0.00 C -HETATM 735 H3' RGN H 1 9.932 -15.160 -7.082 1.00 0.00 H -HETATM 736 C2' RGN H 1 8.577 -14.903 -5.392 1.00 0.00 C -HETATM 737 H2'1 RGN H 1 7.870 -15.239 -6.137 1.00 0.00 H -HETATM 738 O2' RGN H 1 8.761 -15.953 -4.475 1.00 0.00 O -HETATM 739 HO'2 RGN H 1 7.875 -16.205 -4.191 1.00 0.00 H -HETATM 740 O3' RGN H 1 11.125 -14.875 -5.452 1.00 0.00 O -HETATM 741 H3T RGN H 1 11.110 -14.566 -4.525 1.00 0.00 H +HETATM 709 H5T RGN H 1 17.201 -6.204 -1.954 1.00 0.00 H +HETATM 710 O5' RGN H 1 17.384 -5.324 -2.300 1.00 0.00 O +HETATM 711 C5' RGN H 1 16.245 -4.472 -2.238 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 15.810 -4.567 -1.239 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 15.471 -4.835 -2.909 1.00 0.00 H +HETATM 714 C4' RGN H 1 16.485 -3.013 -2.620 1.00 0.00 C +HETATM 715 H4' RGN H 1 16.188 -3.026 -3.679 1.00 0.00 H +HETATM 716 O4' RGN H 1 15.583 -2.134 -1.960 1.00 0.00 O +HETATM 717 C1' RGN H 1 16.343 -0.913 -1.811 1.00 0.00 C +HETATM 718 H1' RGN H 1 16.349 -0.340 -2.797 1.00 0.00 H +HETATM 719 N9 RGN H 1 15.846 0.005 -0.783 1.00 0.00 N +HETATM 720 C8 RGN H 1 16.605 0.727 0.120 1.00 0.00 C +HETATM 721 H8 RGN H 1 17.629 0.423 0.309 1.00 0.00 H +HETATM 722 N7 RGN H 1 15.867 1.523 0.871 1.00 0.00 N +HETATM 723 C5 RGN H 1 14.585 1.445 0.348 1.00 0.00 C +HETATM 724 C6 RGN H 1 13.334 2.176 0.562 1.00 0.00 C +HETATM 725 O6 RGN H 1 13.106 3.058 1.376 1.00 0.00 O +HETATM 726 N1 RGN H 1 12.274 1.756 -0.194 1.00 0.00 N +HETATM 727 H1 RGN H 1 11.324 2.127 -0.039 1.00 0.00 H +HETATM 728 C2 RGN H 1 12.373 0.804 -1.145 1.00 0.00 C +HETATM 729 N2 RGN H 1 11.376 0.740 -1.941 1.00 0.00 N +HETATM 730 H21 RGN H 1 10.545 1.353 -1.750 1.00 0.00 H +HETATM 731 H22 RGN H 1 11.522 0.595 -2.874 1.00 0.00 H +HETATM 732 N3 RGN H 1 13.507 0.283 -1.563 1.00 0.00 N +HETATM 733 C4 RGN H 1 14.557 0.559 -0.717 1.00 0.00 C +HETATM 734 C3' RGN H 1 17.963 -2.530 -2.493 1.00 0.00 C +HETATM 735 H3' RGN H 1 18.533 -3.219 -2.018 1.00 0.00 H +HETATM 736 C2' RGN H 1 17.713 -1.376 -1.528 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 17.590 -1.797 -0.530 1.00 0.00 H +HETATM 738 O2' RGN H 1 18.790 -0.427 -1.520 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 18.420 0.480 -1.382 1.00 0.00 H +HETATM 740 O3' RGN H 1 18.479 -2.215 -3.778 1.00 0.00 O +HETATM 741 H3T RGN H 1 17.832 -2.430 -4.475 1.00 0.00 H TER 742 RGN H 1 -HETATM 743 H5T RUN I 1 15.264 6.371 -10.686 1.00 0.00 H -HETATM 744 O5' RUN I 1 15.537 6.430 -9.770 1.00 0.00 O -HETATM 745 C5' RUN I 1 14.825 5.328 -9.177 1.00 0.00 C -HETATM 746 H5'1 RUN I 1 15.094 4.391 -9.658 1.00 0.00 H -HETATM 747 H5'2 RUN I 1 13.787 5.459 -9.296 1.00 0.00 H -HETATM 748 C4' RUN I 1 15.097 5.012 -7.646 1.00 0.00 C -HETATM 749 H4' RUN I 1 15.619 5.821 -7.198 1.00 0.00 H -HETATM 750 O4' RUN I 1 13.811 4.888 -6.973 1.00 0.00 O -HETATM 751 C1' RUN I 1 14.050 4.229 -5.766 1.00 0.00 C -HETATM 752 H1' RUN I 1 14.193 4.923 -4.956 1.00 0.00 H -HETATM 753 N1 RUN I 1 13.066 3.099 -5.439 1.00 0.00 N -HETATM 754 C6 RUN I 1 12.537 3.117 -4.162 1.00 0.00 C -HETATM 755 H6 RUN I 1 12.621 4.056 -3.550 1.00 0.00 H -HETATM 756 C5 RUN I 1 11.978 1.976 -3.576 1.00 0.00 C -HETATM 757 H5 RUN I 1 11.622 2.029 -2.556 1.00 0.00 H -HETATM 758 C4 RUN I 1 11.969 0.750 -4.330 1.00 0.00 C -HETATM 759 O4 RUN I 1 11.827 -0.363 -3.867 1.00 0.00 O -HETATM 760 N3 RUN I 1 12.284 0.889 -5.732 1.00 0.00 N -HETATM 761 H3 RUN I 1 12.082 0.113 -6.325 1.00 0.00 H -HETATM 762 C2 RUN I 1 12.930 1.961 -6.310 1.00 0.00 C -HETATM 763 O2 RUN I 1 13.303 2.001 -7.478 1.00 0.00 O -HETATM 764 C3' RUN I 1 15.917 3.756 -7.374 1.00 0.00 C -HETATM 765 H3' RUN I 1 15.519 2.945 -7.935 1.00 0.00 H -HETATM 766 C2' RUN I 1 15.459 3.589 -5.945 1.00 0.00 C -HETATM 767 H2'1 RUN I 1 15.373 2.485 -5.721 1.00 0.00 H -HETATM 768 O2' RUN I 1 16.383 4.092 -4.924 1.00 0.00 O -HETATM 769 HO'2 RUN I 1 16.090 3.652 -4.069 1.00 0.00 H -HETATM 770 O3' RUN I 1 17.330 3.845 -7.706 1.00 0.00 O -HETATM 771 H3T RUN I 1 17.528 4.558 -8.333 1.00 0.00 H +HETATM 743 H5T RUN I 1 15.496 0.659 8.442 1.00 0.00 H +HETATM 744 O5' RUN I 1 14.934 -0.145 8.367 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.054 0.150 7.228 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 14.572 0.634 6.393 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.283 0.839 7.601 1.00 0.00 H +HETATM 748 C4' RUN I 1 13.164 -0.986 6.792 1.00 0.00 C +HETATM 749 H4' RUN I 1 13.120 -1.738 7.607 1.00 0.00 H +HETATM 750 O4' RUN I 1 11.916 -0.538 6.323 1.00 0.00 O +HETATM 751 C1' RUN I 1 11.373 -1.430 5.324 1.00 0.00 C +HETATM 752 H1' RUN I 1 10.589 -2.037 5.736 1.00 0.00 H +HETATM 753 N1 RUN I 1 10.836 -0.560 4.222 1.00 0.00 N +HETATM 754 C6 RUN I 1 9.558 -0.801 3.784 1.00 0.00 C +HETATM 755 H6 RUN I 1 9.074 -1.677 4.216 1.00 0.00 H +HETATM 756 C5 RUN I 1 9.065 -0.087 2.750 1.00 0.00 C +HETATM 757 H5 RUN I 1 8.081 -0.224 2.388 1.00 0.00 H +HETATM 758 C4 RUN I 1 9.801 1.026 2.147 1.00 0.00 C +HETATM 759 O4 RUN I 1 9.546 1.665 1.098 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.009 1.286 2.759 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.542 2.061 2.473 1.00 0.00 H +HETATM 762 C2 RUN I 1 11.560 0.534 3.787 1.00 0.00 C +HETATM 763 O2 RUN I 1 12.721 0.783 4.162 1.00 0.00 O +HETATM 764 C3' RUN I 1 13.732 -1.703 5.562 1.00 0.00 C +HETATM 765 H3' RUN I 1 13.968 -0.903 4.892 1.00 0.00 H +HETATM 766 C2' RUN I 1 12.516 -2.418 5.000 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 12.623 -2.505 3.894 1.00 0.00 H +HETATM 768 O2' RUN I 1 12.269 -3.590 5.734 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 11.776 -3.351 6.532 1.00 0.00 H +HETATM 770 O3' RUN I 1 14.912 -2.504 5.759 1.00 0.00 O +HETATM 771 H3T RUN I 1 15.063 -2.980 4.940 1.00 0.00 H TER 772 RUN I 1 ENDMDL MODEL 5 -HETATM 1 H5T RA5 A 1 -10.088 -14.498 1.104 1.00 0.00 H -HETATM 2 O5' RA5 A 1 -10.130 -14.026 1.928 1.00 0.00 O -HETATM 3 C5' RA5 A 1 -10.399 -12.606 1.659 1.00 0.00 C -HETATM 4 H5'1 RA5 A 1 -11.356 -12.452 1.165 1.00 0.00 H -HETATM 5 H5'2 RA5 A 1 -9.584 -12.239 1.031 1.00 0.00 H -HETATM 6 C4' RA5 A 1 -10.603 -11.813 3.030 1.00 0.00 C -HETATM 7 H4' RA5 A 1 -10.927 -12.601 3.815 1.00 0.00 H -HETATM 8 O4' RA5 A 1 -9.397 -11.227 3.541 1.00 0.00 O -HETATM 9 C1' RA5 A 1 -9.752 -10.171 4.383 1.00 0.00 C -HETATM 10 H1' RA5 A 1 -9.565 -10.594 5.419 1.00 0.00 H -HETATM 11 N9 RA5 A 1 -8.925 -8.980 4.124 1.00 0.00 N -HETATM 12 C8 RA5 A 1 -8.929 -8.095 3.059 1.00 0.00 C -HETATM 13 H8 RA5 A 1 -9.604 -8.233 2.182 1.00 0.00 H -HETATM 14 N7 RA5 A 1 -8.078 -7.109 3.192 1.00 0.00 N -HETATM 15 C5 RA5 A 1 -7.523 -7.312 4.452 1.00 0.00 C -HETATM 16 C6 RA5 A 1 -6.766 -6.480 5.295 1.00 0.00 C -HETATM 17 N6 RA5 A 1 -6.379 -5.217 4.992 1.00 0.00 N -HETATM 18 H61 RA5 A 1 -5.984 -4.561 5.678 1.00 0.00 H -HETATM 19 H62 RA5 A 1 -6.696 -4.738 4.120 1.00 0.00 H -HETATM 20 N1 RA5 A 1 -6.457 -6.909 6.545 1.00 0.00 N -HETATM 21 C2 RA5 A 1 -7.016 -8.030 6.933 1.00 0.00 C -HETATM 22 H2 RA5 A 1 -6.829 -8.281 7.930 1.00 0.00 H -HETATM 23 N3 RA5 A 1 -7.876 -8.847 6.296 1.00 0.00 N -HETATM 24 C4 RA5 A 1 -8.074 -8.421 5.051 1.00 0.00 C -HETATM 25 C3' RA5 A 1 -11.610 -10.715 2.965 1.00 0.00 C -HETATM 26 H3' RA5 A 1 -11.543 -10.110 2.027 1.00 0.00 H -HETATM 27 C2' RA5 A 1 -11.252 -9.931 4.207 1.00 0.00 C -HETATM 28 H2'1 RA5 A 1 -11.455 -8.876 4.098 1.00 0.00 H -HETATM 29 O2' RA5 A 1 -11.722 -10.427 5.460 1.00 0.00 O -HETATM 30 HO'2 RA5 A 1 -11.465 -9.773 6.104 1.00 0.00 H -HETATM 31 O3' RA5 A 1 -12.929 -11.295 3.002 1.00 0.00 O -HETATM 32 P RA A 2 -14.047 -11.226 1.820 1.00 0.00 P -HETATM 33 O1P RA A 2 -15.146 -12.084 2.248 1.00 0.00 O -HETATM 34 O2P RA A 2 -13.440 -11.465 0.480 1.00 0.00 O -HETATM 35 O5' RA A 2 -14.720 -9.719 1.857 1.00 0.00 O -HETATM 36 C5' RA A 2 -14.192 -8.524 1.147 1.00 0.00 C -HETATM 37 H5'1 RA A 2 -13.188 -8.173 1.562 1.00 0.00 H -HETATM 38 H5'2 RA A 2 -14.013 -8.794 0.123 1.00 0.00 H -HETATM 39 C4' RA A 2 -15.142 -7.344 1.148 1.00 0.00 C -HETATM 40 H4' RA A 2 -16.121 -7.754 1.320 1.00 0.00 H -HETATM 41 O4' RA A 2 -14.771 -6.493 2.168 1.00 0.00 O -HETATM 42 C1' RA A 2 -15.585 -5.274 2.071 1.00 0.00 C -HETATM 43 H1' RA A 2 -16.395 -5.337 2.789 1.00 0.00 H -HETATM 44 N9 RA A 2 -14.830 -4.037 2.436 1.00 0.00 N -HETATM 45 C8 RA A 2 -13.475 -3.821 2.382 1.00 0.00 C -HETATM 46 H8 RA A 2 -12.823 -4.513 1.898 1.00 0.00 H -HETATM 47 N7 RA A 2 -13.007 -2.765 3.021 1.00 0.00 N -HETATM 48 C5 RA A 2 -14.221 -2.156 3.393 1.00 0.00 C -HETATM 49 C6 RA A 2 -14.571 -0.826 3.849 1.00 0.00 C -HETATM 50 N6 RA A 2 -13.713 0.090 4.275 1.00 0.00 N -HETATM 51 H61 RA A 2 -14.092 1.012 4.251 1.00 0.00 H -HETATM 52 H62 RA A 2 -12.804 0.125 3.878 1.00 0.00 H -HETATM 53 N1 RA A 2 -15.850 -0.480 4.035 1.00 0.00 N -HETATM 54 C2 RA A 2 -16.771 -1.251 3.632 1.00 0.00 C -HETATM 55 H2 RA A 2 -17.787 -0.868 3.694 1.00 0.00 H -HETATM 56 N3 RA A 2 -16.633 -2.560 3.228 1.00 0.00 N -HETATM 57 C4 RA A 2 -15.320 -2.944 3.097 1.00 0.00 C -HETATM 58 C3' RA A 2 -15.254 -6.388 -0.008 1.00 0.00 C -HETATM 59 H3' RA A 2 -14.291 -5.968 -0.241 1.00 0.00 H -HETATM 60 C2' RA A 2 -16.174 -5.356 0.650 1.00 0.00 C -HETATM 61 H2'1 RA A 2 -16.118 -4.387 0.150 1.00 0.00 H -HETATM 62 O2' RA A 2 -17.512 -5.845 0.987 1.00 0.00 O -HETATM 63 HO'2 RA A 2 -17.952 -5.373 1.710 1.00 0.00 H -HETATM 64 O3' RA A 2 -15.645 -6.979 -1.297 1.00 0.00 O -HETATM 65 P RA A 3 -15.607 -6.175 -2.685 1.00 0.00 P -HETATM 66 O1P RA A 3 -16.686 -5.197 -2.519 1.00 0.00 O -HETATM 67 O2P RA A 3 -15.755 -7.196 -3.773 1.00 0.00 O -HETATM 68 O5' RA A 3 -14.101 -5.446 -2.668 1.00 0.00 O -HETATM 69 C5' RA A 3 -13.893 -4.071 -2.324 1.00 0.00 C -HETATM 70 H5'1 RA A 3 -14.693 -3.713 -1.614 1.00 0.00 H -HETATM 71 H5'2 RA A 3 -14.009 -3.405 -3.238 1.00 0.00 H -HETATM 72 C4' RA A 3 -12.466 -3.854 -1.644 1.00 0.00 C -HETATM 73 H4' RA A 3 -12.302 -4.609 -0.844 1.00 0.00 H -HETATM 74 O4' RA A 3 -11.285 -3.858 -2.415 1.00 0.00 O -HETATM 75 C1' RA A 3 -10.284 -3.261 -1.606 1.00 0.00 C -HETATM 76 H1' RA A 3 -9.685 -4.097 -1.106 1.00 0.00 H -HETATM 77 N9 RA A 3 -9.247 -2.384 -2.230 1.00 0.00 N -HETATM 78 C8 RA A 3 -9.305 -1.190 -2.759 1.00 0.00 C -HETATM 79 H8 RA A 3 -10.232 -0.633 -2.906 1.00 0.00 H -HETATM 80 N7 RA A 3 -8.136 -0.655 -3.101 1.00 0.00 N -HETATM 81 C5 RA A 3 -7.206 -1.648 -2.731 1.00 0.00 C -HETATM 82 C6 RA A 3 -5.806 -1.883 -2.748 1.00 0.00 C -HETATM 83 N6 RA A 3 -4.871 -0.971 -3.046 1.00 0.00 N -HETATM 84 H61 RA A 3 -5.081 -0.020 -3.257 1.00 0.00 H -HETATM 85 H62 RA A 3 -3.907 -1.187 -2.860 1.00 0.00 H -HETATM 86 N1 RA A 3 -5.326 -3.016 -2.334 1.00 0.00 N -HETATM 87 C2 RA A 3 -6.118 -3.990 -1.921 1.00 0.00 C -HETATM 88 H2 RA A 3 -5.628 -4.871 -1.615 1.00 0.00 H -HETATM 89 N3 RA A 3 -7.468 -3.995 -1.951 1.00 0.00 N -HETATM 90 C4 RA A 3 -7.898 -2.739 -2.321 1.00 0.00 C -HETATM 91 C3' RA A 3 -12.462 -2.481 -1.007 1.00 0.00 C -HETATM 92 H3' RA A 3 -12.272 -1.811 -1.806 1.00 0.00 H -HETATM 93 C2' RA A 3 -11.048 -2.571 -0.436 1.00 0.00 C -HETATM 94 H2'1 RA A 3 -10.648 -1.549 -0.126 1.00 0.00 H -HETATM 95 O2' RA A 3 -10.911 -3.455 0.637 1.00 0.00 O -HETATM 96 HO'2 RA A 3 -9.963 -3.561 0.768 1.00 0.00 H -HETATM 97 O3' RA A 3 -13.506 -2.040 -0.132 1.00 0.00 O -HETATM 98 P RC A 4 -14.032 -0.549 -0.132 1.00 0.00 P -HETATM 99 O1P RC A 4 -15.140 -0.469 0.913 1.00 0.00 O -HETATM 100 O2P RC A 4 -14.455 -0.159 -1.492 1.00 0.00 O -HETATM 101 O5' RC A 4 -12.782 0.407 0.309 1.00 0.00 O -HETATM 102 C5' RC A 4 -13.053 1.651 0.907 1.00 0.00 C -HETATM 103 H5'1 RC A 4 -13.827 1.660 1.614 1.00 0.00 H -HETATM 104 H5'2 RC A 4 -13.410 2.450 0.236 1.00 0.00 H -HETATM 105 C4' RC A 4 -11.863 2.360 1.550 1.00 0.00 C -HETATM 106 H4' RC A 4 -11.064 2.453 0.810 1.00 0.00 H -HETATM 107 O4' RC A 4 -11.425 1.533 2.519 1.00 0.00 O -HETATM 108 C1' RC A 4 -11.106 2.320 3.620 1.00 0.00 C -HETATM 109 H1' RC A 4 -11.444 1.796 4.480 1.00 0.00 H -HETATM 110 N1 RC A 4 -9.642 2.401 3.813 1.00 0.00 N -HETATM 111 C6 RC A 4 -8.812 1.532 3.129 1.00 0.00 C -HETATM 112 H6 RC A 4 -9.133 1.082 2.217 1.00 0.00 H -HETATM 113 C5 RC A 4 -7.501 1.402 3.354 1.00 0.00 C -HETATM 114 H5 RC A 4 -6.886 0.709 2.766 1.00 0.00 H -HETATM 115 C4 RC A 4 -7.075 2.080 4.511 1.00 0.00 C -HETATM 116 N4 RC A 4 -5.900 1.896 4.984 1.00 0.00 N -HETATM 117 H41 RC A 4 -5.544 2.504 5.739 1.00 0.00 H -HETATM 118 H42 RC A 4 -5.280 1.345 4.417 1.00 0.00 H -HETATM 119 N3 RC A 4 -7.798 2.930 5.204 1.00 0.00 N -HETATM 120 C2 RC A 4 -9.129 3.094 4.855 1.00 0.00 C -HETATM 121 O2 RC A 4 -9.765 3.805 5.613 1.00 0.00 O -HETATM 122 C3' RC A 4 -12.068 3.791 2.102 1.00 0.00 C -HETATM 123 H3' RC A 4 -11.265 4.385 1.708 1.00 0.00 H -HETATM 124 C2' RC A 4 -11.958 3.607 3.598 1.00 0.00 C -HETATM 125 H2'1 RC A 4 -11.407 4.393 4.156 1.00 0.00 H -HETATM 126 O2' RC A 4 -13.203 3.231 4.183 1.00 0.00 O -HETATM 127 HO'2 RC A 4 -13.491 2.577 3.580 1.00 0.00 H -HETATM 128 O3' RC A 4 -13.184 4.531 1.544 1.00 0.00 O -HETATM 129 P RG A 5 -13.397 6.155 1.525 1.00 0.00 P -HETATM 130 O1P RG A 5 -14.086 6.614 2.757 1.00 0.00 O -HETATM 131 O2P RG A 5 -14.122 6.417 0.280 1.00 0.00 O -HETATM 132 O5' RG A 5 -11.990 6.963 1.376 1.00 0.00 O -HETATM 133 C5' RG A 5 -11.039 7.158 2.425 1.00 0.00 C -HETATM 134 H5'1 RG A 5 -10.944 6.228 3.020 1.00 0.00 H -HETATM 135 H5'2 RG A 5 -11.422 7.992 3.095 1.00 0.00 H -HETATM 136 C4' RG A 5 -9.699 7.640 1.929 1.00 0.00 C -HETATM 137 H4' RG A 5 -9.763 7.727 0.854 1.00 0.00 H -HETATM 138 O4' RG A 5 -8.702 6.724 2.174 1.00 0.00 O -HETATM 139 C1' RG A 5 -8.107 6.997 3.472 1.00 0.00 C -HETATM 140 H1' RG A 5 -8.712 6.399 4.153 1.00 0.00 H -HETATM 141 N9 RG A 5 -6.676 6.661 3.667 1.00 0.00 N -HETATM 142 C8 RG A 5 -5.931 7.188 4.710 1.00 0.00 C -HETATM 143 H8 RG A 5 -6.278 8.084 5.351 1.00 0.00 H -HETATM 144 N7 RG A 5 -4.778 6.550 4.825 1.00 0.00 N -HETATM 145 C5 RG A 5 -4.837 5.527 3.930 1.00 0.00 C -HETATM 146 C6 RG A 5 -3.785 4.620 3.551 1.00 0.00 C -HETATM 147 O6 RG A 5 -2.654 4.483 4.102 1.00 0.00 O -HETATM 148 N1 RG A 5 -4.129 3.750 2.522 1.00 0.00 N -HETATM 149 H1 RG A 5 -3.495 2.893 2.328 1.00 0.00 H -HETATM 150 C2 RG A 5 -5.402 3.767 1.968 1.00 0.00 C -HETATM 151 N2 RG A 5 -5.744 2.744 1.260 1.00 0.00 N -HETATM 152 H21 RG A 5 -5.138 1.925 1.379 1.00 0.00 H -HETATM 153 H22 RG A 5 -6.733 2.669 0.914 1.00 0.00 H -HETATM 154 N3 RG A 5 -6.328 4.677 2.178 1.00 0.00 N -HETATM 155 C4 RG A 5 -6.002 5.536 3.190 1.00 0.00 C -HETATM 156 C3' RG A 5 -9.130 8.969 2.496 1.00 0.00 C -HETATM 157 H3' RG A 5 -8.245 9.231 1.861 1.00 0.00 H -HETATM 158 C2' RG A 5 -8.471 8.425 3.833 1.00 0.00 C -HETATM 159 H2'1 RG A 5 -7.563 9.079 4.025 1.00 0.00 H -HETATM 160 O2' RG A 5 -9.185 8.564 4.993 1.00 0.00 O -HETATM 161 HO'2 RG A 5 -8.619 8.465 5.723 1.00 0.00 H -HETATM 162 O3' RG A 5 -10.059 10.054 2.630 1.00 0.00 O -HETATM 163 P RU A 6 -9.845 11.547 2.099 1.00 0.00 P -HETATM 164 O1P RU A 6 -11.158 12.152 1.828 1.00 0.00 O -HETATM 165 O2P RU A 6 -8.935 11.495 0.948 1.00 0.00 O -HETATM 166 O5' RU A 6 -9.083 12.458 3.228 1.00 0.00 O -HETATM 167 C5' RU A 6 -7.866 12.096 3.917 1.00 0.00 C -HETATM 168 H5'1 RU A 6 -7.986 11.049 4.234 1.00 0.00 H -HETATM 169 H5'2 RU A 6 -7.791 12.788 4.707 1.00 0.00 H -HETATM 170 C4' RU A 6 -6.591 12.239 2.978 1.00 0.00 C -HETATM 171 H4' RU A 6 -6.885 12.324 1.934 1.00 0.00 H -HETATM 172 O4' RU A 6 -5.775 11.072 2.996 1.00 0.00 O -HETATM 173 C1' RU A 6 -5.077 11.219 4.227 1.00 0.00 C -HETATM 174 H1' RU A 6 -5.696 10.793 5.062 1.00 0.00 H -HETATM 175 N1 RU A 6 -3.789 10.396 4.200 1.00 0.00 N -HETATM 176 C6 RU A 6 -2.955 10.462 3.115 1.00 0.00 C -HETATM 177 H6 RU A 6 -3.249 11.024 2.262 1.00 0.00 H -HETATM 178 C5 RU A 6 -1.882 9.627 3.030 1.00 0.00 C -HETATM 179 H5 RU A 6 -1.265 9.653 2.126 1.00 0.00 H -HETATM 180 C4 RU A 6 -1.520 8.743 4.056 1.00 0.00 C -HETATM 181 O4 RU A 6 -0.422 8.138 4.101 1.00 0.00 O -HETATM 182 N3 RU A 6 -2.405 8.672 5.132 1.00 0.00 N -HETATM 183 H3 RU A 6 -2.327 7.878 5.703 1.00 0.00 H -HETATM 184 C2 RU A 6 -3.554 9.465 5.227 1.00 0.00 C -HETATM 185 O2 RU A 6 -4.257 9.362 6.223 1.00 0.00 O -HETATM 186 C3' RU A 6 -5.542 13.342 3.298 1.00 0.00 C -HETATM 187 H3' RU A 6 -4.761 13.250 2.461 1.00 0.00 H -HETATM 188 C2' RU A 6 -4.892 12.732 4.527 1.00 0.00 C -HETATM 189 H2'1 RU A 6 -3.841 12.975 4.643 1.00 0.00 H -HETATM 190 O2' RU A 6 -5.558 13.075 5.720 1.00 0.00 O -HETATM 191 HO'2 RU A 6 -6.460 12.855 5.480 1.00 0.00 H -HETATM 192 O3' RU A 6 -6.053 14.701 3.257 1.00 0.00 O -HETATM 193 P RA A 7 -5.186 15.941 2.778 1.00 0.00 P -HETATM 194 O1P RA A 7 -4.438 16.342 4.024 1.00 0.00 O -HETATM 195 O2P RA A 7 -6.183 16.901 2.245 1.00 0.00 O -HETATM 196 O5' RA A 7 -4.168 15.391 1.641 1.00 0.00 O -HETATM 197 C5' RA A 7 -2.781 15.028 1.900 1.00 0.00 C -HETATM 198 H5'1 RA A 7 -2.773 14.370 2.760 1.00 0.00 H -HETATM 199 H5'2 RA A 7 -2.145 15.875 2.253 1.00 0.00 H -HETATM 200 C4' RA A 7 -1.932 14.258 0.825 1.00 0.00 C -HETATM 201 H4' RA A 7 -0.935 14.268 1.209 1.00 0.00 H -HETATM 202 O4' RA A 7 -2.211 12.903 0.913 1.00 0.00 O -HETATM 203 C1' RA A 7 -1.699 12.346 -0.332 1.00 0.00 C -HETATM 204 H1' RA A 7 -0.633 12.325 -0.302 1.00 0.00 H -HETATM 205 N9 RA A 7 -2.140 10.908 -0.537 1.00 0.00 N -HETATM 206 C8 RA A 7 -1.298 9.811 -0.645 1.00 0.00 C -HETATM 207 H8 RA A 7 -0.294 9.988 -0.923 1.00 0.00 H -HETATM 208 N7 RA A 7 -1.836 8.659 -0.349 1.00 0.00 N -HETATM 209 C5 RA A 7 -3.175 8.983 -0.113 1.00 0.00 C -HETATM 210 C6 RA A 7 -4.274 8.296 0.393 1.00 0.00 C -HETATM 211 N6 RA A 7 -4.243 6.961 0.596 1.00 0.00 N -HETATM 212 H61 RA A 7 -5.041 6.546 0.925 1.00 0.00 H -HETATM 213 H62 RA A 7 -3.439 6.535 0.219 1.00 0.00 H -HETATM 214 N1 RA A 7 -5.439 8.866 0.586 1.00 0.00 N -HETATM 215 C2 RA A 7 -5.536 10.154 0.258 1.00 0.00 C -HETATM 216 H2 RA A 7 -6.527 10.489 0.160 1.00 0.00 H -HETATM 217 N3 RA A 7 -4.553 10.951 -0.195 1.00 0.00 N -HETATM 218 C4 RA A 7 -3.344 10.298 -0.300 1.00 0.00 C -HETATM 219 C3' RA A 7 -1.901 14.798 -0.655 1.00 0.00 C -HETATM 220 H3' RA A 7 -2.735 15.477 -0.922 1.00 0.00 H -HETATM 221 C2' RA A 7 -2.140 13.406 -1.365 1.00 0.00 C -HETATM 222 H2'1 RA A 7 -3.204 13.281 -1.531 1.00 0.00 H -HETATM 223 O2' RA A 7 -1.615 13.366 -2.665 1.00 0.00 O -HETATM 224 HO'2 RA A 7 -1.609 12.397 -2.887 1.00 0.00 H -HETATM 225 O3' RA A 7 -0.613 15.385 -0.674 1.00 0.00 O -HETATM 226 P RA3 A 8 -0.088 16.719 -1.426 1.00 0.00 P -HETATM 227 O1P RA3 A 8 0.930 17.321 -0.545 1.00 0.00 O -HETATM 228 O2P RA3 A 8 -1.154 17.635 -1.891 1.00 0.00 O -HETATM 229 O5' RA3 A 8 0.698 16.211 -2.833 1.00 0.00 O -HETATM 230 C5' RA3 A 8 1.404 15.003 -2.823 1.00 0.00 C -HETATM 231 H5'1 RA3 A 8 0.715 14.232 -3.138 1.00 0.00 H -HETATM 232 H5'2 RA3 A 8 1.709 14.774 -1.789 1.00 0.00 H -HETATM 233 C4' RA3 A 8 2.648 15.142 -3.760 1.00 0.00 C -HETATM 234 H4' RA3 A 8 3.117 16.048 -3.588 1.00 0.00 H -HETATM 235 O4' RA3 A 8 3.534 14.071 -3.440 1.00 0.00 O -HETATM 236 C1' RA3 A 8 3.362 13.015 -4.368 1.00 0.00 C -HETATM 237 H1' RA3 A 8 4.366 12.789 -4.721 1.00 0.00 H -HETATM 238 N9 RA3 A 8 2.844 11.809 -3.624 1.00 0.00 N -HETATM 239 C8 RA3 A 8 1.530 11.485 -3.322 1.00 0.00 C -HETATM 240 H8 RA3 A 8 0.595 12.067 -3.358 1.00 0.00 H -HETATM 241 N7 RA3 A 8 1.471 10.419 -2.534 1.00 0.00 N -HETATM 242 C5 RA3 A 8 2.761 9.968 -2.375 1.00 0.00 C -HETATM 243 C6 RA3 A 8 3.333 8.895 -1.636 1.00 0.00 C -HETATM 244 N6 RA3 A 8 2.577 8.025 -0.996 1.00 0.00 N -HETATM 245 H61 RA3 A 8 3.100 7.322 -0.468 1.00 0.00 H -HETATM 246 H62 RA3 A 8 1.606 8.117 -0.848 1.00 0.00 H -HETATM 247 N1 RA3 A 8 4.674 8.767 -1.502 1.00 0.00 N -HETATM 248 C2 RA3 A 8 5.330 9.609 -2.231 1.00 0.00 C -HETATM 249 H2 RA3 A 8 6.399 9.563 -2.111 1.00 0.00 H -HETATM 250 N3 RA3 A 8 4.974 10.684 -2.912 1.00 0.00 N -HETATM 251 C4 RA3 A 8 3.618 10.846 -2.925 1.00 0.00 C -HETATM 252 C3' RA3 A 8 2.349 14.939 -5.171 1.00 0.00 C -HETATM 253 H3' RA3 A 8 1.286 15.178 -5.226 1.00 0.00 H -HETATM 254 C2' RA3 A 8 2.571 13.509 -5.556 1.00 0.00 C -HETATM 255 H2'1 RA3 A 8 1.622 13.009 -5.540 1.00 0.00 H -HETATM 256 O2' RA3 A 8 3.352 13.240 -6.719 1.00 0.00 O -HETATM 257 HO'2 RA3 A 8 2.995 13.725 -7.500 1.00 0.00 H -HETATM 258 O3' RA3 A 8 3.087 15.834 -5.960 1.00 0.00 O -HETATM 259 H3T RA3 A 8 4.004 15.670 -5.990 1.00 0.00 H +HETATM 1 H5T RA5 A 1 -12.140 -12.539 -2.769 1.00 0.00 H +HETATM 2 O5' RA5 A 1 -12.808 -12.194 -3.386 1.00 0.00 O +HETATM 3 C5' RA5 A 1 -12.703 -10.742 -3.368 1.00 0.00 C +HETATM 4 H5'1 RA5 A 1 -13.499 -10.158 -3.865 1.00 0.00 H +HETATM 5 H5'2 RA5 A 1 -11.683 -10.555 -3.750 1.00 0.00 H +HETATM 6 C4' RA5 A 1 -12.744 -10.180 -1.971 1.00 0.00 C +HETATM 7 H4' RA5 A 1 -13.089 -10.950 -1.235 1.00 0.00 H +HETATM 8 O4' RA5 A 1 -11.424 -9.746 -1.610 1.00 0.00 O +HETATM 9 C1' RA5 A 1 -11.534 -9.176 -0.333 1.00 0.00 C +HETATM 10 H1' RA5 A 1 -11.403 -9.915 0.432 1.00 0.00 H +HETATM 11 N9 RA5 A 1 -10.574 -8.038 -0.088 1.00 0.00 N +HETATM 12 C8 RA5 A 1 -10.557 -6.754 -0.582 1.00 0.00 C +HETATM 13 H8 RA5 A 1 -11.275 -6.337 -1.259 1.00 0.00 H +HETATM 14 N7 RA5 A 1 -9.473 -6.039 -0.325 1.00 0.00 N +HETATM 15 C5 RA5 A 1 -8.638 -6.956 0.342 1.00 0.00 C +HETATM 16 C6 RA5 A 1 -7.348 -6.952 0.964 1.00 0.00 C +HETATM 17 N6 RA5 A 1 -6.594 -5.877 1.080 1.00 0.00 N +HETATM 18 H61 RA5 A 1 -5.772 -5.793 1.713 1.00 0.00 H +HETATM 19 H62 RA5 A 1 -6.825 -4.989 0.657 1.00 0.00 H +HETATM 20 N1 RA5 A 1 -6.977 -7.931 1.756 1.00 0.00 N +HETATM 21 C2 RA5 A 1 -7.804 -8.943 1.885 1.00 0.00 C +HETATM 22 H2 RA5 A 1 -7.444 -9.720 2.528 1.00 0.00 H +HETATM 23 N3 RA5 A 1 -8.954 -9.207 1.311 1.00 0.00 N +HETATM 24 C4 RA5 A 1 -9.303 -8.172 0.508 1.00 0.00 C +HETATM 25 C3' RA5 A 1 -13.615 -8.871 -1.673 1.00 0.00 C +HETATM 26 H3' RA5 A 1 -13.411 -7.999 -2.273 1.00 0.00 H +HETATM 27 C2' RA5 A 1 -12.977 -8.690 -0.159 1.00 0.00 C +HETATM 28 H2'1 RA5 A 1 -13.041 -7.701 0.132 1.00 0.00 H +HETATM 29 O2' RA5 A 1 -13.632 -9.550 0.749 1.00 0.00 O +HETATM 30 HO'2 RA5 A 1 -13.316 -9.413 1.632 1.00 0.00 H +HETATM 31 O3' RA5 A 1 -15.010 -9.073 -1.536 1.00 0.00 O +HETATM 32 P RA A 2 -16.164 -8.649 -2.581 1.00 0.00 P +HETATM 33 O1P RA A 2 -17.466 -9.209 -2.049 1.00 0.00 O +HETATM 34 O2P RA A 2 -15.779 -9.131 -3.931 1.00 0.00 O +HETATM 35 O5' RA A 2 -16.337 -7.033 -2.534 1.00 0.00 O +HETATM 36 C5' RA A 2 -15.640 -6.051 -3.426 1.00 0.00 C +HETATM 37 H5'1 RA A 2 -15.433 -6.457 -4.377 1.00 0.00 H +HETATM 38 H5'2 RA A 2 -14.647 -5.719 -3.013 1.00 0.00 H +HETATM 39 C4' RA A 2 -16.579 -4.848 -3.789 1.00 0.00 C +HETATM 40 H4' RA A 2 -17.444 -5.242 -4.310 1.00 0.00 H +HETATM 41 O4' RA A 2 -17.042 -4.136 -2.618 1.00 0.00 O +HETATM 42 C1' RA A 2 -17.324 -2.742 -3.021 1.00 0.00 C +HETATM 43 H1' RA A 2 -18.401 -2.667 -3.171 1.00 0.00 H +HETATM 44 N9 RA A 2 -16.814 -1.772 -2.050 1.00 0.00 N +HETATM 45 C8 RA A 2 -16.402 -1.999 -0.768 1.00 0.00 C +HETATM 46 H8 RA A 2 -15.993 -3.012 -0.452 1.00 0.00 H +HETATM 47 N7 RA A 2 -16.358 -1.019 0.025 1.00 0.00 N +HETATM 48 C5 RA A 2 -16.539 0.061 -0.823 1.00 0.00 C +HETATM 49 C6 RA A 2 -16.354 1.419 -0.661 1.00 0.00 C +HETATM 50 N6 RA A 2 -15.795 2.001 0.367 1.00 0.00 N +HETATM 51 H61 RA A 2 -15.338 2.879 0.204 1.00 0.00 H +HETATM 52 H62 RA A 2 -15.300 1.392 0.997 1.00 0.00 H +HETATM 53 N1 RA A 2 -16.700 2.243 -1.648 1.00 0.00 N +HETATM 54 C2 RA A 2 -16.962 1.674 -2.792 1.00 0.00 C +HETATM 55 H2 RA A 2 -17.121 2.377 -3.679 1.00 0.00 H +HETATM 56 N3 RA A 2 -17.273 0.460 -3.103 1.00 0.00 N +HETATM 57 C4 RA A 2 -16.909 -0.357 -2.035 1.00 0.00 C +HETATM 58 C3' RA A 2 -15.992 -3.826 -4.747 1.00 0.00 C +HETATM 59 H3' RA A 2 -14.964 -3.564 -4.347 1.00 0.00 H +HETATM 60 C2' RA A 2 -16.886 -2.592 -4.451 1.00 0.00 C +HETATM 61 H2'1 RA A 2 -16.338 -1.668 -4.638 1.00 0.00 H +HETATM 62 O2' RA A 2 -18.125 -2.595 -5.296 1.00 0.00 O +HETATM 63 HO'2 RA A 2 -17.907 -2.736 -6.194 1.00 0.00 H +HETATM 64 O3' RA A 2 -15.884 -4.267 -6.131 1.00 0.00 O +HETATM 65 P RA A 3 -15.240 -3.455 -7.355 1.00 0.00 P +HETATM 66 O1P RA A 3 -15.784 -2.085 -7.320 1.00 0.00 O +HETATM 67 O2P RA A 3 -15.520 -4.246 -8.613 1.00 0.00 O +HETATM 68 O5' RA A 3 -13.591 -3.502 -7.170 1.00 0.00 O +HETATM 69 C5' RA A 3 -12.898 -2.453 -6.375 1.00 0.00 C +HETATM 70 H5'1 RA A 3 -13.605 -2.286 -5.562 1.00 0.00 H +HETATM 71 H5'2 RA A 3 -12.749 -1.699 -7.039 1.00 0.00 H +HETATM 72 C4' RA A 3 -11.560 -2.806 -5.748 1.00 0.00 C +HETATM 73 H4' RA A 3 -11.414 -3.859 -5.637 1.00 0.00 H +HETATM 74 O4' RA A 3 -10.409 -2.428 -6.532 1.00 0.00 O +HETATM 75 C1' RA A 3 -9.295 -2.354 -5.680 1.00 0.00 C +HETATM 76 H1' RA A 3 -8.512 -3.140 -5.995 1.00 0.00 H +HETATM 77 N9 RA A 3 -8.609 -1.052 -5.701 1.00 0.00 N +HETATM 78 C8 RA A 3 -8.772 -0.004 -4.799 1.00 0.00 C +HETATM 79 H8 RA A 3 -9.477 -0.004 -3.951 1.00 0.00 H +HETATM 80 N7 RA A 3 -7.978 0.990 -4.975 1.00 0.00 N +HETATM 81 C5 RA A 3 -7.273 0.567 -6.116 1.00 0.00 C +HETATM 82 C6 RA A 3 -6.177 1.050 -6.881 1.00 0.00 C +HETATM 83 N6 RA A 3 -5.400 2.027 -6.505 1.00 0.00 N +HETATM 84 H61 RA A 3 -4.500 2.033 -6.923 1.00 0.00 H +HETATM 85 H62 RA A 3 -5.418 2.032 -5.405 1.00 0.00 H +HETATM 86 N1 RA A 3 -5.676 0.466 -7.985 1.00 0.00 N +HETATM 87 C2 RA A 3 -6.268 -0.656 -8.332 1.00 0.00 C +HETATM 88 H2 RA A 3 -5.922 -1.109 -9.285 1.00 0.00 H +HETATM 89 N3 RA A 3 -7.190 -1.363 -7.681 1.00 0.00 N +HETATM 90 C4 RA A 3 -7.594 -0.661 -6.552 1.00 0.00 C +HETATM 91 C3' RA A 3 -11.243 -2.231 -4.343 1.00 0.00 C +HETATM 92 H3' RA A 3 -11.338 -1.147 -4.389 1.00 0.00 H +HETATM 93 C2' RA A 3 -9.772 -2.716 -4.278 1.00 0.00 C +HETATM 94 H2'1 RA A 3 -9.162 -2.275 -3.455 1.00 0.00 H +HETATM 95 O2' RA A 3 -9.486 -4.153 -4.431 1.00 0.00 O +HETATM 96 HO'2 RA A 3 -9.447 -4.632 -3.593 1.00 0.00 H +HETATM 97 O3' RA A 3 -12.107 -2.636 -3.296 1.00 0.00 O +HETATM 98 P RC A 4 -13.080 -1.641 -2.528 1.00 0.00 P +HETATM 99 O1P RC A 4 -13.808 -2.468 -1.526 1.00 0.00 O +HETATM 100 O2P RC A 4 -13.959 -1.025 -3.575 1.00 0.00 O +HETATM 101 O5' RC A 4 -12.295 -0.466 -1.815 1.00 0.00 O +HETATM 102 C5' RC A 4 -12.917 0.322 -0.823 1.00 0.00 C +HETATM 103 H5'1 RC A 4 -13.621 -0.221 -0.297 1.00 0.00 H +HETATM 104 H5'2 RC A 4 -13.491 1.068 -1.248 1.00 0.00 H +HETATM 105 C4' RC A 4 -11.826 1.007 0.009 1.00 0.00 C +HETATM 106 H4' RC A 4 -11.096 1.254 -0.721 1.00 0.00 H +HETATM 107 O4' RC A 4 -11.232 0.084 0.888 1.00 0.00 O +HETATM 108 C1' RC A 4 -11.560 0.251 2.336 1.00 0.00 C +HETATM 109 H1' RC A 4 -12.049 -0.616 2.779 1.00 0.00 H +HETATM 110 N1 RC A 4 -10.237 0.377 3.139 1.00 0.00 N +HETATM 111 C6 RC A 4 -9.074 0.136 2.503 1.00 0.00 C +HETATM 112 H6 RC A 4 -9.015 0.256 1.387 1.00 0.00 H +HETATM 113 C5 RC A 4 -7.993 -0.132 3.234 1.00 0.00 C +HETATM 114 H5 RC A 4 -6.968 -0.255 2.798 1.00 0.00 H +HETATM 115 C4 RC A 4 -8.145 -0.343 4.640 1.00 0.00 C +HETATM 116 N4 RC A 4 -7.080 -0.749 5.301 1.00 0.00 N +HETATM 117 H41 RC A 4 -7.134 -0.772 6.350 1.00 0.00 H +HETATM 118 H42 RC A 4 -6.304 -1.062 4.696 1.00 0.00 H +HETATM 119 N3 RC A 4 -9.223 -0.289 5.290 1.00 0.00 N +HETATM 120 C2 RC A 4 -10.330 0.054 4.541 1.00 0.00 C +HETATM 121 O2 RC A 4 -11.347 0.162 5.183 1.00 0.00 O +HETATM 122 C3' RC A 4 -12.081 2.150 1.004 1.00 0.00 C +HETATM 123 H3' RC A 4 -11.127 2.562 1.219 1.00 0.00 H +HETATM 124 C2' RC A 4 -12.510 1.463 2.359 1.00 0.00 C +HETATM 125 H2'1 RC A 4 -12.370 2.163 3.241 1.00 0.00 H +HETATM 126 O2' RC A 4 -13.862 0.920 2.415 1.00 0.00 O +HETATM 127 HO'2 RC A 4 -14.056 0.449 1.599 1.00 0.00 H +HETATM 128 O3' RC A 4 -12.900 3.177 0.474 1.00 0.00 O +HETATM 129 P RG A 5 -13.380 4.458 1.334 1.00 0.00 P +HETATM 130 O1P RG A 5 -13.244 4.248 2.782 1.00 0.00 O +HETATM 131 O2P RG A 5 -14.738 4.866 0.913 1.00 0.00 O +HETATM 132 O5' RG A 5 -12.341 5.670 0.853 1.00 0.00 O +HETATM 133 C5' RG A 5 -10.992 6.008 1.389 1.00 0.00 C +HETATM 134 H5'1 RG A 5 -10.500 6.678 0.713 1.00 0.00 H +HETATM 135 H5'2 RG A 5 -10.480 5.055 1.511 1.00 0.00 H +HETATM 136 C4' RG A 5 -11.127 6.704 2.736 1.00 0.00 C +HETATM 137 H4' RG A 5 -12.177 6.564 3.012 1.00 0.00 H +HETATM 138 O4' RG A 5 -10.221 6.227 3.732 1.00 0.00 O +HETATM 139 C1' RG A 5 -10.250 7.056 4.943 1.00 0.00 C +HETATM 140 H1' RG A 5 -10.952 6.536 5.603 1.00 0.00 H +HETATM 141 N9 RG A 5 -8.886 7.214 5.495 1.00 0.00 N +HETATM 142 C8 RG A 5 -8.308 6.348 6.435 1.00 0.00 C +HETATM 143 H8 RG A 5 -8.697 5.366 6.732 1.00 0.00 H +HETATM 144 N7 RG A 5 -7.316 6.852 7.091 1.00 0.00 N +HETATM 145 C5 RG A 5 -7.070 8.066 6.407 1.00 0.00 C +HETATM 146 C6 RG A 5 -5.973 9.061 6.545 1.00 0.00 C +HETATM 147 O6 RG A 5 -5.147 9.186 7.353 1.00 0.00 O +HETATM 148 N1 RG A 5 -6.129 10.128 5.711 1.00 0.00 N +HETATM 149 H1 RG A 5 -5.341 10.675 5.494 1.00 0.00 H +HETATM 150 C2 RG A 5 -7.227 10.296 4.877 1.00 0.00 C +HETATM 151 N2 RG A 5 -7.418 11.360 4.265 1.00 0.00 N +HETATM 152 H21 RG A 5 -6.585 11.921 4.130 1.00 0.00 H +HETATM 153 H22 RG A 5 -8.112 11.302 3.566 1.00 0.00 H +HETATM 154 N3 RG A 5 -8.168 9.400 4.679 1.00 0.00 N +HETATM 155 C4 RG A 5 -8.013 8.244 5.378 1.00 0.00 C +HETATM 156 C3' RG A 5 -10.814 8.244 2.969 1.00 0.00 C +HETATM 157 H3' RG A 5 -9.825 8.229 2.682 1.00 0.00 H +HETATM 158 C2' RG A 5 -10.993 8.327 4.487 1.00 0.00 C +HETATM 159 H2'1 RG A 5 -10.528 9.204 4.878 1.00 0.00 H +HETATM 160 O2' RG A 5 -12.391 8.281 4.952 1.00 0.00 O +HETATM 161 HO'2 RG A 5 -12.882 8.955 4.450 1.00 0.00 H +HETATM 162 O3' RG A 5 -11.453 9.266 2.225 1.00 0.00 O +HETATM 163 P RU A 6 -11.042 10.850 2.300 1.00 0.00 P +HETATM 164 O1P RU A 6 -11.409 11.349 3.639 1.00 0.00 O +HETATM 165 O2P RU A 6 -11.534 11.604 1.131 1.00 0.00 O +HETATM 166 O5' RU A 6 -9.399 10.979 2.299 1.00 0.00 O +HETATM 167 C5' RU A 6 -8.638 10.858 1.071 1.00 0.00 C +HETATM 168 H5'1 RU A 6 -8.734 11.704 0.352 1.00 0.00 H +HETATM 169 H5'2 RU A 6 -9.042 9.982 0.499 1.00 0.00 H +HETATM 170 C4' RU A 6 -7.135 10.474 1.160 1.00 0.00 C +HETATM 171 H4' RU A 6 -6.950 10.072 0.162 1.00 0.00 H +HETATM 172 O4' RU A 6 -6.753 9.359 1.997 1.00 0.00 O +HETATM 173 C1' RU A 6 -5.399 9.487 2.410 1.00 0.00 C +HETATM 174 H1' RU A 6 -5.222 9.259 3.460 1.00 0.00 H +HETATM 175 N1 RU A 6 -4.555 8.515 1.658 1.00 0.00 N +HETATM 176 C6 RU A 6 -4.538 8.423 0.289 1.00 0.00 C +HETATM 177 H6 RU A 6 -5.256 8.996 -0.306 1.00 0.00 H +HETATM 178 C5 RU A 6 -3.693 7.587 -0.370 1.00 0.00 C +HETATM 179 H5 RU A 6 -3.622 7.613 -1.479 1.00 0.00 H +HETATM 180 C4 RU A 6 -2.895 6.612 0.289 1.00 0.00 C +HETATM 181 O4 RU A 6 -2.154 5.744 -0.164 1.00 0.00 O +HETATM 182 N3 RU A 6 -2.980 6.719 1.662 1.00 0.00 N +HETATM 183 H3 RU A 6 -2.398 6.096 2.235 1.00 0.00 H +HETATM 184 C2 RU A 6 -3.769 7.554 2.407 1.00 0.00 C +HETATM 185 O2 RU A 6 -3.632 7.516 3.636 1.00 0.00 O +HETATM 186 C3' RU A 6 -6.118 11.626 1.263 1.00 0.00 C +HETATM 187 H3' RU A 6 -5.854 11.803 0.228 1.00 0.00 H +HETATM 188 C2' RU A 6 -4.956 10.940 2.062 1.00 0.00 C +HETATM 189 H2'1 RU A 6 -4.021 10.910 1.439 1.00 0.00 H +HETATM 190 O2' RU A 6 -4.715 11.584 3.359 1.00 0.00 O +HETATM 191 HO'2 RU A 6 -4.081 11.028 3.865 1.00 0.00 H +HETATM 192 O3' RU A 6 -6.626 12.872 1.873 1.00 0.00 O +HETATM 193 P RA A 7 -6.204 14.308 1.200 1.00 0.00 P +HETATM 194 O1P RA A 7 -6.972 15.398 1.958 1.00 0.00 O +HETATM 195 O2P RA A 7 -6.343 14.227 -0.265 1.00 0.00 O +HETATM 196 O5' RA A 7 -4.615 14.398 1.553 1.00 0.00 O +HETATM 197 C5' RA A 7 -3.638 13.853 0.637 1.00 0.00 C +HETATM 198 H5'1 RA A 7 -3.660 14.436 -0.265 1.00 0.00 H +HETATM 199 H5'2 RA A 7 -4.055 12.856 0.458 1.00 0.00 H +HETATM 200 C4' RA A 7 -2.167 13.674 1.182 1.00 0.00 C +HETATM 201 H4' RA A 7 -2.141 14.307 2.082 1.00 0.00 H +HETATM 202 O4' RA A 7 -1.835 12.400 1.632 1.00 0.00 O +HETATM 203 C1' RA A 7 -0.421 12.376 1.831 1.00 0.00 C +HETATM 204 H1' RA A 7 -0.222 12.460 2.950 1.00 0.00 H +HETATM 205 N9 RA A 7 -0.044 11.049 1.406 1.00 0.00 N +HETATM 206 C8 RA A 7 0.476 10.697 0.173 1.00 0.00 C +HETATM 207 H8 RA A 7 0.803 11.384 -0.535 1.00 0.00 H +HETATM 208 N7 RA A 7 0.685 9.454 0.008 1.00 0.00 N +HETATM 209 C5 RA A 7 0.313 8.960 1.244 1.00 0.00 C +HETATM 210 C6 RA A 7 0.258 7.591 1.701 1.00 0.00 C +HETATM 211 N6 RA A 7 0.431 6.569 0.950 1.00 0.00 N +HETATM 212 H61 RA A 7 0.479 5.653 1.390 1.00 0.00 H +HETATM 213 H62 RA A 7 0.267 6.728 -0.041 1.00 0.00 H +HETATM 214 N1 RA A 7 -0.031 7.326 2.966 1.00 0.00 N +HETATM 215 C2 RA A 7 -0.332 8.348 3.782 1.00 0.00 C +HETATM 216 H2 RA A 7 -0.628 8.037 4.796 1.00 0.00 H +HETATM 217 N3 RA A 7 -0.434 9.640 3.411 1.00 0.00 N +HETATM 218 C4 RA A 7 -0.162 9.876 2.112 1.00 0.00 C +HETATM 219 C3' RA A 7 -1.029 14.125 0.301 1.00 0.00 C +HETATM 220 H3' RA A 7 -1.021 13.500 -0.603 1.00 0.00 H +HETATM 221 C2' RA A 7 0.183 13.646 1.133 1.00 0.00 C +HETATM 222 H2'1 RA A 7 0.990 13.536 0.481 1.00 0.00 H +HETATM 223 O2' RA A 7 0.530 14.546 2.157 1.00 0.00 O +HETATM 224 HO'2 RA A 7 0.710 13.890 2.842 1.00 0.00 H +HETATM 225 O3' RA A 7 -1.128 15.512 0.020 1.00 0.00 O +HETATM 226 P RA3 A 8 -0.269 16.229 -1.210 1.00 0.00 P +HETATM 227 O1P RA3 A 8 0.927 16.894 -0.641 1.00 0.00 O +HETATM 228 O2P RA3 A 8 -1.224 17.020 -2.021 1.00 0.00 O +HETATM 229 O5' RA3 A 8 0.199 14.942 -2.132 1.00 0.00 O +HETATM 230 C5' RA3 A 8 -0.761 14.311 -2.981 1.00 0.00 C +HETATM 231 H5'1 RA3 A 8 -1.263 15.111 -3.563 1.00 0.00 H +HETATM 232 H5'2 RA3 A 8 -1.558 13.887 -2.447 1.00 0.00 H +HETATM 233 C4' RA3 A 8 -0.041 13.274 -3.925 1.00 0.00 C +HETATM 234 H4' RA3 A 8 0.635 13.834 -4.555 1.00 0.00 H +HETATM 235 O4' RA3 A 8 0.638 12.172 -3.181 1.00 0.00 O +HETATM 236 C1' RA3 A 8 0.785 11.109 -4.071 1.00 0.00 C +HETATM 237 H1' RA3 A 8 1.897 11.020 -4.294 1.00 0.00 H +HETATM 238 N9 RA3 A 8 0.345 9.838 -3.429 1.00 0.00 N +HETATM 239 C8 RA3 A 8 -0.878 9.360 -3.198 1.00 0.00 C +HETATM 240 H8 RA3 A 8 -1.752 9.913 -3.449 1.00 0.00 H +HETATM 241 N7 RA3 A 8 -0.968 8.172 -2.748 1.00 0.00 N +HETATM 242 C5 RA3 A 8 0.373 7.784 -2.704 1.00 0.00 C +HETATM 243 C6 RA3 A 8 1.080 6.587 -2.365 1.00 0.00 C +HETATM 244 N6 RA3 A 8 0.523 5.492 -1.868 1.00 0.00 N +HETATM 245 H61 RA3 A 8 1.123 4.734 -1.740 1.00 0.00 H +HETATM 246 H62 RA3 A 8 -0.468 5.418 -1.780 1.00 0.00 H +HETATM 247 N1 RA3 A 8 2.431 6.598 -2.400 1.00 0.00 N +HETATM 248 C2 RA3 A 8 3.111 7.663 -2.731 1.00 0.00 C +HETATM 249 H2 RA3 A 8 4.203 7.572 -2.667 1.00 0.00 H +HETATM 250 N3 RA3 A 8 2.549 8.852 -3.069 1.00 0.00 N +HETATM 251 C4 RA3 A 8 1.192 8.833 -3.036 1.00 0.00 C +HETATM 252 C3' RA3 A 8 -0.914 12.539 -4.914 1.00 0.00 C +HETATM 253 H3' RA3 A 8 -1.614 12.047 -4.242 1.00 0.00 H +HETATM 254 C2' RA3 A 8 0.039 11.460 -5.380 1.00 0.00 C +HETATM 255 H2'1 RA3 A 8 -0.497 10.629 -5.796 1.00 0.00 H +HETATM 256 O2' RA3 A 8 1.009 11.864 -6.372 1.00 0.00 O +HETATM 257 HO'2 RA3 A 8 1.706 11.244 -6.480 1.00 0.00 H +HETATM 258 O3' RA3 A 8 -1.444 13.407 -5.938 1.00 0.00 O +HETATM 259 H3T RA3 A 8 -1.575 12.907 -6.735 1.00 0.00 H TER 260 RA3 A 8 -HETATM 261 H5T RA5 B 1 -0.863 -10.199 -14.374 1.00 0.00 H -HETATM 262 O5' RA5 B 1 -1.444 -9.781 -15.014 1.00 0.00 O -HETATM 263 C5' RA5 B 1 -1.667 -8.358 -14.763 1.00 0.00 C -HETATM 264 H5'1 RA5 B 1 -1.993 -7.798 -15.638 1.00 0.00 H -HETATM 265 H5'2 RA5 B 1 -0.785 -7.837 -14.361 1.00 0.00 H -HETATM 266 C4' RA5 B 1 -2.713 -8.264 -13.660 1.00 0.00 C -HETATM 267 H4' RA5 B 1 -3.215 -9.247 -13.586 1.00 0.00 H -HETATM 268 O4' RA5 B 1 -2.141 -7.834 -12.382 1.00 0.00 O -HETATM 269 C1' RA5 B 1 -3.170 -7.439 -11.518 1.00 0.00 C -HETATM 270 H1' RA5 B 1 -3.459 -8.268 -10.867 1.00 0.00 H -HETATM 271 N9 RA5 B 1 -2.736 -6.277 -10.620 1.00 0.00 N -HETATM 272 C8 RA5 B 1 -3.020 -4.901 -10.678 1.00 0.00 C -HETATM 273 H8 RA5 B 1 -3.530 -4.394 -11.515 1.00 0.00 H -HETATM 274 N7 RA5 B 1 -2.482 -4.295 -9.682 1.00 0.00 N -HETATM 275 C5 RA5 B 1 -1.955 -5.231 -8.815 1.00 0.00 C -HETATM 276 C6 RA5 B 1 -1.390 -5.268 -7.510 1.00 0.00 C -HETATM 277 N6 RA5 B 1 -1.343 -4.296 -6.653 1.00 0.00 N -HETATM 278 H61 RA5 B 1 -0.918 -4.431 -5.725 1.00 0.00 H -HETATM 279 H62 RA5 B 1 -1.760 -3.440 -6.857 1.00 0.00 H -HETATM 280 N1 RA5 B 1 -0.890 -6.397 -7.007 1.00 0.00 N -HETATM 281 C2 RA5 B 1 -1.006 -7.491 -7.701 1.00 0.00 C -HETATM 282 H2 RA5 B 1 -0.711 -8.393 -7.173 1.00 0.00 H -HETATM 283 N3 RA5 B 1 -1.592 -7.641 -8.909 1.00 0.00 N -HETATM 284 C4 RA5 B 1 -2.067 -6.460 -9.438 1.00 0.00 C -HETATM 285 C3' RA5 B 1 -3.685 -7.045 -13.871 1.00 0.00 C -HETATM 286 H3' RA5 B 1 -3.085 -6.137 -13.970 1.00 0.00 H -HETATM 287 C2' RA5 B 1 -4.370 -7.126 -12.458 1.00 0.00 C -HETATM 288 H2'1 RA5 B 1 -4.776 -6.078 -12.244 1.00 0.00 H -HETATM 289 O2' RA5 B 1 -5.359 -8.176 -12.239 1.00 0.00 O -HETATM 290 HO'2 RA5 B 1 -5.299 -8.668 -11.362 1.00 0.00 H -HETATM 291 O3' RA5 B 1 -4.602 -7.277 -14.953 1.00 0.00 O -HETATM 292 P RA B 2 -4.798 -6.117 -16.091 1.00 0.00 P -HETATM 293 O1P RA B 2 -5.912 -6.512 -17.021 1.00 0.00 O -HETATM 294 O2P RA B 2 -3.432 -5.938 -16.627 1.00 0.00 O -HETATM 295 O5' RA B 2 -5.318 -4.836 -15.194 1.00 0.00 O -HETATM 296 C5' RA B 2 -4.467 -3.840 -14.672 1.00 0.00 C -HETATM 297 H5'1 RA B 2 -3.948 -3.263 -15.403 1.00 0.00 H -HETATM 298 H5'2 RA B 2 -3.779 -4.292 -14.001 1.00 0.00 H -HETATM 299 C4' RA B 2 -5.318 -2.815 -13.930 1.00 0.00 C -HETATM 300 H4' RA B 2 -6.396 -3.062 -14.123 1.00 0.00 H -HETATM 301 O4' RA B 2 -5.055 -2.888 -12.520 1.00 0.00 O -HETATM 302 C1' RA B 2 -5.421 -1.685 -11.903 1.00 0.00 C -HETATM 303 H1' RA B 2 -6.313 -1.859 -11.293 1.00 0.00 H -HETATM 304 N9 RA B 2 -4.295 -1.222 -11.104 1.00 0.00 N -HETATM 305 C8 RA B 2 -3.182 -0.599 -11.506 1.00 0.00 C -HETATM 306 H8 RA B 2 -3.043 -0.204 -12.476 1.00 0.00 H -HETATM 307 N7 RA B 2 -2.250 -0.425 -10.566 1.00 0.00 N -HETATM 308 C5 RA B 2 -2.795 -0.989 -9.433 1.00 0.00 C -HETATM 309 C6 RA B 2 -2.382 -1.183 -8.109 1.00 0.00 C -HETATM 310 N6 RA B 2 -1.299 -0.751 -7.521 1.00 0.00 N -HETATM 311 H61 RA B 2 -1.246 -0.814 -6.542 1.00 0.00 H -HETATM 312 H62 RA B 2 -0.673 -0.158 -7.968 1.00 0.00 H -HETATM 313 N1 RA B 2 -3.228 -1.826 -7.271 1.00 0.00 N -HETATM 314 C2 RA B 2 -4.427 -2.196 -7.717 1.00 0.00 C -HETATM 315 H2 RA B 2 -5.043 -2.537 -6.973 1.00 0.00 H -HETATM 316 N3 RA B 2 -4.987 -2.006 -8.915 1.00 0.00 N -HETATM 317 C4 RA B 2 -4.080 -1.485 -9.798 1.00 0.00 C -HETATM 318 C3' RA B 2 -5.143 -1.319 -14.208 1.00 0.00 C -HETATM 319 H3' RA B 2 -4.092 -1.099 -14.207 1.00 0.00 H -HETATM 320 C2' RA B 2 -5.923 -0.752 -12.965 1.00 0.00 C -HETATM 321 H2'1 RA B 2 -5.643 0.244 -12.740 1.00 0.00 H -HETATM 322 O2' RA B 2 -7.316 -0.937 -13.009 1.00 0.00 O -HETATM 323 HO'2 RA B 2 -7.675 -0.530 -12.211 1.00 0.00 H -HETATM 324 O3' RA B 2 -5.732 -0.790 -15.481 1.00 0.00 O -HETATM 325 P RA3 B 3 -5.308 0.704 -16.037 1.00 0.00 P -HETATM 326 O1P RA3 B 3 -6.402 1.302 -16.957 1.00 0.00 O -HETATM 327 O2P RA3 B 3 -3.957 0.676 -16.581 1.00 0.00 O -HETATM 328 O5' RA3 B 3 -5.335 1.687 -14.781 1.00 0.00 O -HETATM 329 C5' RA3 B 3 -4.168 2.131 -14.023 1.00 0.00 C -HETATM 330 H5'1 RA3 B 3 -3.511 2.668 -14.699 1.00 0.00 H -HETATM 331 H5'2 RA3 B 3 -3.557 1.230 -13.669 1.00 0.00 H -HETATM 332 C4' RA3 B 3 -4.431 3.013 -12.812 1.00 0.00 C -HETATM 333 H4' RA3 B 3 -5.325 3.589 -13.034 1.00 0.00 H -HETATM 334 O4' RA3 B 3 -4.559 2.303 -11.609 1.00 0.00 O -HETATM 335 C1' RA3 B 3 -4.476 3.268 -10.492 1.00 0.00 C -HETATM 336 H1' RA3 B 3 -5.494 3.550 -10.081 1.00 0.00 H -HETATM 337 N9 RA3 B 3 -3.419 2.777 -9.561 1.00 0.00 N -HETATM 338 C8 RA3 B 3 -2.173 2.335 -9.768 1.00 0.00 C -HETATM 339 H8 RA3 B 3 -1.769 2.042 -10.675 1.00 0.00 H -HETATM 340 N7 RA3 B 3 -1.443 2.200 -8.706 1.00 0.00 N -HETATM 341 C5 RA3 B 3 -2.341 2.580 -7.641 1.00 0.00 C -HETATM 342 C6 RA3 B 3 -2.296 2.580 -6.235 1.00 0.00 C -HETATM 343 N6 RA3 B 3 -1.279 2.306 -5.482 1.00 0.00 N -HETATM 344 H61 RA3 B 3 -1.398 2.263 -4.463 1.00 0.00 H -HETATM 345 H62 RA3 B 3 -0.409 2.015 -5.938 1.00 0.00 H -HETATM 346 N1 RA3 B 3 -3.340 2.986 -5.516 1.00 0.00 N -HETATM 347 C2 RA3 B 3 -4.352 3.449 -6.160 1.00 0.00 C -HETATM 348 H2 RA3 B 3 -5.177 3.743 -5.536 1.00 0.00 H -HETATM 349 N3 RA3 B 3 -4.589 3.446 -7.472 1.00 0.00 N -HETATM 350 C4 RA3 B 3 -3.506 2.990 -8.147 1.00 0.00 C -HETATM 351 C3' RA3 B 3 -3.357 4.061 -12.506 1.00 0.00 C -HETATM 352 H3' RA3 B 3 -2.421 3.596 -12.182 1.00 0.00 H -HETATM 353 C2' RA3 B 3 -3.944 4.575 -11.210 1.00 0.00 C -HETATM 354 H2'1 RA3 B 3 -3.063 4.963 -10.693 1.00 0.00 H -HETATM 355 O2' RA3 B 3 -5.076 5.532 -11.399 1.00 0.00 O -HETATM 356 HO'2 RA3 B 3 -4.714 6.242 -11.937 1.00 0.00 H -HETATM 357 O3' RA3 B 3 -3.166 5.039 -13.553 1.00 0.00 O -HETATM 358 H3T RA3 B 3 -2.829 4.684 -14.390 1.00 0.00 H +HETATM 261 H5T RA5 B 1 0.110 -5.165 3.428 1.00 0.00 H +HETATM 262 O5' RA5 B 1 0.824 -4.553 3.173 1.00 0.00 O +HETATM 263 C5' RA5 B 1 0.383 -3.369 2.622 1.00 0.00 C +HETATM 264 H5'1 RA5 B 1 1.067 -2.952 1.878 1.00 0.00 H +HETATM 265 H5'2 RA5 B 1 0.382 -2.643 3.491 1.00 0.00 H +HETATM 266 C4' RA5 B 1 -1.072 -3.373 2.062 1.00 0.00 C +HETATM 267 H4' RA5 B 1 -1.378 -2.366 2.132 1.00 0.00 H +HETATM 268 O4' RA5 B 1 -1.199 -3.880 0.718 1.00 0.00 O +HETATM 269 C1' RA5 B 1 -2.450 -4.509 0.639 1.00 0.00 C +HETATM 270 H1' RA5 B 1 -3.239 -3.685 0.700 1.00 0.00 H +HETATM 271 N9 RA5 B 1 -2.680 -5.443 -0.567 1.00 0.00 N +HETATM 272 C8 RA5 B 1 -3.812 -5.327 -1.388 1.00 0.00 C +HETATM 273 H8 RA5 B 1 -4.658 -4.717 -1.167 1.00 0.00 H +HETATM 274 N7 RA5 B 1 -3.667 -5.887 -2.572 1.00 0.00 N +HETATM 275 C5 RA5 B 1 -2.449 -6.547 -2.467 1.00 0.00 C +HETATM 276 C6 RA5 B 1 -1.759 -7.416 -3.322 1.00 0.00 C +HETATM 277 N6 RA5 B 1 -2.044 -7.610 -4.576 1.00 0.00 N +HETATM 278 H61 RA5 B 1 -1.193 -7.970 -5.090 1.00 0.00 H +HETATM 279 H62 RA5 B 1 -2.620 -6.887 -4.937 1.00 0.00 H +HETATM 280 N1 RA5 B 1 -0.709 -8.160 -2.876 1.00 0.00 N +HETATM 281 C2 RA5 B 1 -0.272 -7.857 -1.627 1.00 0.00 C +HETATM 282 H2 RA5 B 1 0.537 -8.462 -1.268 1.00 0.00 H +HETATM 283 N3 RA5 B 1 -0.790 -7.030 -0.699 1.00 0.00 N +HETATM 284 C4 RA5 B 1 -1.875 -6.396 -1.195 1.00 0.00 C +HETATM 285 C3' RA5 B 1 -2.018 -4.186 2.982 1.00 0.00 C +HETATM 286 H3' RA5 B 1 -1.550 -4.644 3.864 1.00 0.00 H +HETATM 287 C2' RA5 B 1 -2.459 -5.277 1.925 1.00 0.00 C +HETATM 288 H2'1 RA5 B 1 -1.633 -5.965 1.786 1.00 0.00 H +HETATM 289 O2' RA5 B 1 -3.615 -6.017 2.304 1.00 0.00 O +HETATM 290 HO'2 RA5 B 1 -4.268 -5.346 2.541 1.00 0.00 H +HETATM 291 O3' RA5 B 1 -2.920 -3.286 3.572 1.00 0.00 O +HETATM 292 P RA B 2 -4.126 -2.442 2.862 1.00 0.00 P +HETATM 293 O1P RA B 2 -4.685 -1.574 3.924 1.00 0.00 O +HETATM 294 O2P RA B 2 -5.031 -3.290 2.068 1.00 0.00 O +HETATM 295 O5' RA B 2 -3.384 -1.425 1.773 1.00 0.00 O +HETATM 296 C5' RA B 2 -4.008 -1.082 0.492 1.00 0.00 C +HETATM 297 H5'1 RA B 2 -4.988 -0.687 0.638 1.00 0.00 H +HETATM 298 H5'2 RA B 2 -4.030 -1.992 -0.184 1.00 0.00 H +HETATM 299 C4' RA B 2 -3.259 0.074 -0.199 1.00 0.00 C +HETATM 300 H4' RA B 2 -4.032 0.755 -0.591 1.00 0.00 H +HETATM 301 O4' RA B 2 -2.470 0.795 0.691 1.00 0.00 O +HETATM 302 C1' RA B 2 -1.461 1.288 -0.124 1.00 0.00 C +HETATM 303 H1' RA B 2 -1.930 1.998 -0.836 1.00 0.00 H +HETATM 304 N9 RA B 2 -0.531 1.920 0.754 1.00 0.00 N +HETATM 305 C8 RA B 2 -0.275 3.287 0.695 1.00 0.00 C +HETATM 306 H8 RA B 2 -0.716 3.934 -0.021 1.00 0.00 H +HETATM 307 N7 RA B 2 0.518 3.715 1.606 1.00 0.00 N +HETATM 308 C5 RA B 2 0.960 2.520 2.276 1.00 0.00 C +HETATM 309 C6 RA B 2 2.057 2.201 3.219 1.00 0.00 C +HETATM 310 N6 RA B 2 2.795 3.107 3.811 1.00 0.00 N +HETATM 311 H61 RA B 2 3.380 2.613 4.464 1.00 0.00 H +HETATM 312 H62 RA B 2 2.896 4.034 3.448 1.00 0.00 H +HETATM 313 N1 RA B 2 2.293 0.962 3.618 1.00 0.00 N +HETATM 314 C2 RA B 2 1.582 0.006 3.035 1.00 0.00 C +HETATM 315 H2 RA B 2 1.814 -1.019 3.364 1.00 0.00 H +HETATM 316 N3 RA B 2 0.680 0.144 2.146 1.00 0.00 N +HETATM 317 C4 RA B 2 0.345 1.423 1.768 1.00 0.00 C +HETATM 318 C3' RA B 2 -2.426 -0.273 -1.440 1.00 0.00 C +HETATM 319 H3' RA B 2 -2.511 -1.270 -1.806 1.00 0.00 H +HETATM 320 C2' RA B 2 -1.014 0.015 -0.865 1.00 0.00 C +HETATM 321 H2'1 RA B 2 -0.722 -0.779 -0.115 1.00 0.00 H +HETATM 322 O2' RA B 2 -0.009 0.192 -1.838 1.00 0.00 O +HETATM 323 HO'2 RA B 2 0.259 1.073 -1.942 1.00 0.00 H +HETATM 324 O3' RA B 2 -2.722 0.697 -2.471 1.00 0.00 O +HETATM 325 P RA3 B 3 -4.101 0.577 -3.401 1.00 0.00 P +HETATM 326 O1P RA3 B 3 -4.469 1.924 -3.829 1.00 0.00 O +HETATM 327 O2P RA3 B 3 -5.080 -0.318 -2.747 1.00 0.00 O +HETATM 328 O5' RA3 B 3 -3.596 -0.199 -4.730 1.00 0.00 O +HETATM 329 C5' RA3 B 3 -3.602 -1.572 -4.837 1.00 0.00 C +HETATM 330 H5'1 RA3 B 3 -4.665 -1.886 -4.800 1.00 0.00 H +HETATM 331 H5'2 RA3 B 3 -2.987 -2.059 -4.099 1.00 0.00 H +HETATM 332 C4' RA3 B 3 -3.115 -1.982 -6.240 1.00 0.00 C +HETATM 333 H4' RA3 B 3 -3.124 -1.134 -6.914 1.00 0.00 H +HETATM 334 O4' RA3 B 3 -1.800 -2.492 -6.115 1.00 0.00 O +HETATM 335 C1' RA3 B 3 -1.732 -3.942 -6.347 1.00 0.00 C +HETATM 336 H1' RA3 B 3 -1.526 -4.183 -7.400 1.00 0.00 H +HETATM 337 N9 RA3 B 3 -0.636 -4.683 -5.684 1.00 0.00 N +HETATM 338 C8 RA3 B 3 0.097 -5.730 -6.242 1.00 0.00 C +HETATM 339 H8 RA3 B 3 -0.251 -6.219 -7.169 1.00 0.00 H +HETATM 340 N7 RA3 B 3 0.973 -6.291 -5.459 1.00 0.00 N +HETATM 341 C5 RA3 B 3 0.903 -5.473 -4.307 1.00 0.00 C +HETATM 342 C6 RA3 B 3 1.500 -5.474 -3.077 1.00 0.00 C +HETATM 343 N6 RA3 B 3 2.452 -6.349 -2.650 1.00 0.00 N +HETATM 344 H61 RA3 B 3 2.688 -6.418 -1.637 1.00 0.00 H +HETATM 345 H62 RA3 B 3 2.723 -7.067 -3.265 1.00 0.00 H +HETATM 346 N1 RA3 B 3 1.126 -4.701 -2.056 1.00 0.00 N +HETATM 347 C2 RA3 B 3 0.043 -3.942 -2.235 1.00 0.00 C +HETATM 348 H2 RA3 B 3 -0.134 -3.252 -1.413 1.00 0.00 H +HETATM 349 N3 RA3 B 3 -0.607 -3.782 -3.395 1.00 0.00 N +HETATM 350 C4 RA3 B 3 -0.186 -4.577 -4.404 1.00 0.00 C +HETATM 351 C3' RA3 B 3 -3.970 -3.220 -6.785 1.00 0.00 C +HETATM 352 H3' RA3 B 3 -5.031 -3.209 -6.395 1.00 0.00 H +HETATM 353 C2' RA3 B 3 -3.182 -4.418 -6.092 1.00 0.00 C +HETATM 354 H2'1 RA3 B 3 -3.446 -4.499 -4.993 1.00 0.00 H +HETATM 355 O2' RA3 B 3 -3.364 -5.721 -6.714 1.00 0.00 O +HETATM 356 HO'2 RA3 B 3 -2.868 -6.358 -6.166 1.00 0.00 H +HETATM 357 O3' RA3 B 3 -3.881 -3.261 -8.265 1.00 0.00 O +HETATM 358 H3T RA3 B 3 -4.658 -3.640 -8.649 1.00 0.00 H TER 359 RA3 B 3 -HETATM 360 H5T RC5 C 1 -5.533 -9.251 12.729 1.00 0.00 H -HETATM 361 O5' RC5 C 1 -4.775 -8.932 13.291 1.00 0.00 O -HETATM 362 C5' RC5 C 1 -4.245 -7.907 12.479 1.00 0.00 C -HETATM 363 H5'1 RC5 C 1 -4.769 -6.996 12.636 1.00 0.00 H -HETATM 364 H5'2 RC5 C 1 -4.341 -8.276 11.459 1.00 0.00 H -HETATM 365 C4' RC5 C 1 -2.746 -7.637 12.629 1.00 0.00 C -HETATM 366 H4' RC5 C 1 -2.467 -7.891 13.643 1.00 0.00 H -HETATM 367 O4' RC5 C 1 -2.065 -8.625 11.817 1.00 0.00 O -HETATM 368 C1' RC5 C 1 -0.819 -8.051 11.515 1.00 0.00 C -HETATM 369 H1' RC5 C 1 -0.084 -8.804 11.716 1.00 0.00 H -HETATM 370 N1 RC5 C 1 -0.667 -7.714 10.064 1.00 0.00 N -HETATM 371 C6 RC5 C 1 -0.522 -6.436 9.590 1.00 0.00 C -HETATM 372 H6 RC5 C 1 -0.693 -5.577 10.230 1.00 0.00 H -HETATM 373 C5 RC5 C 1 -0.160 -6.209 8.323 1.00 0.00 C -HETATM 374 H5 RC5 C 1 -0.035 -5.209 7.856 1.00 0.00 H -HETATM 375 C4 RC5 C 1 0.008 -7.282 7.497 1.00 0.00 C -HETATM 376 N4 RC5 C 1 0.294 -7.018 6.206 1.00 0.00 N -HETATM 377 H41 RC5 C 1 0.244 -7.740 5.489 1.00 0.00 H -HETATM 378 H42 RC5 C 1 0.187 -6.061 5.867 1.00 0.00 H -HETATM 379 N3 RC5 C 1 -0.027 -8.553 7.921 1.00 0.00 N -HETATM 380 C2 RC5 C 1 -0.351 -8.792 9.207 1.00 0.00 C -HETATM 381 O2 RC5 C 1 -0.381 -9.993 9.652 1.00 0.00 O -HETATM 382 C3' RC5 C 1 -2.155 -6.184 12.422 1.00 0.00 C -HETATM 383 H3' RC5 C 1 -2.237 -5.932 11.445 1.00 0.00 H -HETATM 384 C2' RC5 C 1 -0.693 -6.750 12.405 1.00 0.00 C -HETATM 385 H2'1 RC5 C 1 0.056 -6.135 11.958 1.00 0.00 H -HETATM 386 O2' RC5 C 1 -0.265 -7.316 13.679 1.00 0.00 O -HETATM 387 HO'2 RC5 C 1 0.112 -6.610 14.199 1.00 0.00 H -HETATM 388 O3' RC5 C 1 -2.427 -5.171 13.376 1.00 0.00 O -HETATM 389 P RC C 2 -1.998 -3.656 13.097 1.00 0.00 P -HETATM 390 O1P RC C 2 -0.542 -3.638 12.993 1.00 0.00 O -HETATM 391 O2P RC C 2 -2.685 -2.909 14.171 1.00 0.00 O -HETATM 392 O5' RC C 2 -2.722 -3.254 11.674 1.00 0.00 O -HETATM 393 C5' RC C 2 -2.007 -2.757 10.506 1.00 0.00 C -HETATM 394 H5'1 RC C 2 -1.355 -3.475 9.986 1.00 0.00 H -HETATM 395 H5'2 RC C 2 -1.541 -1.818 10.784 1.00 0.00 H -HETATM 396 C4' RC C 2 -3.030 -2.521 9.363 1.00 0.00 C -HETATM 397 H4' RC C 2 -3.758 -3.337 9.291 1.00 0.00 H -HETATM 398 O4' RC C 2 -3.759 -1.299 9.588 1.00 0.00 O -HETATM 399 C1' RC C 2 -4.286 -0.851 8.292 1.00 0.00 C -HETATM 400 H1' RC C 2 -5.365 -0.943 8.335 1.00 0.00 H -HETATM 401 N1 RC C 2 -3.986 0.600 7.947 1.00 0.00 N -HETATM 402 C6 RC C 2 -3.067 0.927 6.981 1.00 0.00 C -HETATM 403 H6 RC C 2 -2.564 0.173 6.398 1.00 0.00 H -HETATM 404 C5 RC C 2 -2.760 2.233 6.675 1.00 0.00 C -HETATM 405 H5 RC C 2 -2.082 2.492 5.814 1.00 0.00 H -HETATM 406 C4 RC C 2 -3.576 3.183 7.363 1.00 0.00 C -HETATM 407 N4 RC C 2 -3.548 4.365 6.865 1.00 0.00 N -HETATM 408 H41 RC C 2 -4.310 4.960 7.067 1.00 0.00 H -HETATM 409 H42 RC C 2 -3.175 4.411 5.921 1.00 0.00 H -HETATM 410 N3 RC C 2 -4.416 2.949 8.350 1.00 0.00 N -HETATM 411 C2 RC C 2 -4.604 1.647 8.677 1.00 0.00 C -HETATM 412 O2 RC C 2 -5.428 1.448 9.570 1.00 0.00 O -HETATM 413 C3' RC C 2 -2.494 -2.316 7.881 1.00 0.00 C -HETATM 414 H3' RC C 2 -1.817 -1.520 7.820 1.00 0.00 H -HETATM 415 C2' RC C 2 -3.837 -1.923 7.223 1.00 0.00 C -HETATM 416 H2'1 RC C 2 -3.580 -1.470 6.244 1.00 0.00 H -HETATM 417 O2' RC C 2 -4.840 -2.987 7.106 1.00 0.00 O -HETATM 418 HO'2 RC C 2 -5.708 -2.613 6.886 1.00 0.00 H -HETATM 419 O3' RC C 2 -1.785 -3.359 7.232 1.00 0.00 O -HETATM 420 P RC3 C 3 -0.865 -3.111 5.945 1.00 0.00 P -HETATM 421 O1P RC3 C 3 -0.757 -4.448 5.282 1.00 0.00 O -HETATM 422 O2P RC3 C 3 0.359 -2.511 6.569 1.00 0.00 O -HETATM 423 O5' RC3 C 3 -1.491 -2.131 4.856 1.00 0.00 O -HETATM 424 C5' RC3 C 3 -0.795 -0.911 4.492 1.00 0.00 C -HETATM 425 H5'1 RC3 C 3 0.204 -1.150 4.107 1.00 0.00 H -HETATM 426 H5'2 RC3 C 3 -0.754 -0.322 5.439 1.00 0.00 H -HETATM 427 C4' RC3 C 3 -1.544 -0.065 3.431 1.00 0.00 C -HETATM 428 H4' RC3 C 3 -1.391 1.005 3.646 1.00 0.00 H -HETATM 429 O4' RC3 C 3 -0.942 -0.142 2.148 1.00 0.00 O -HETATM 430 C1' RC3 C 3 -1.903 0.202 1.173 1.00 0.00 C -HETATM 431 H1' RC3 C 3 -2.133 1.232 1.318 1.00 0.00 H -HETATM 432 N1 RC3 C 3 -1.458 -0.231 -0.224 1.00 0.00 N -HETATM 433 C6 RC3 C 3 -1.113 -1.542 -0.544 1.00 0.00 C -HETATM 434 H6 RC3 C 3 -1.138 -2.306 0.196 1.00 0.00 H -HETATM 435 C5 RC3 C 3 -0.686 -1.866 -1.797 1.00 0.00 C -HETATM 436 H5 RC3 C 3 -0.470 -2.918 -2.032 1.00 0.00 H -HETATM 437 C4 RC3 C 3 -0.651 -0.792 -2.722 1.00 0.00 C -HETATM 438 N4 RC3 C 3 0.236 -0.890 -3.686 1.00 0.00 N -HETATM 439 H41 RC3 C 3 0.440 -0.039 -4.175 1.00 0.00 H -HETATM 440 H42 RC3 C 3 0.711 -1.757 -3.873 1.00 0.00 H -HETATM 441 N3 RC3 C 3 -0.920 0.477 -2.445 1.00 0.00 N -HETATM 442 C2 RC3 C 3 -1.373 0.791 -1.197 1.00 0.00 C -HETATM 443 O2 RC3 C 3 -1.721 1.953 -0.952 1.00 0.00 O -HETATM 444 C3' RC3 C 3 -3.038 -0.255 3.298 1.00 0.00 C -HETATM 445 H3' RC3 C 3 -3.494 -1.049 3.840 1.00 0.00 H -HETATM 446 C2' RC3 C 3 -3.112 -0.550 1.809 1.00 0.00 C -HETATM 447 H2'1 RC3 C 3 -3.052 -1.663 1.653 1.00 0.00 H -HETATM 448 O2' RC3 C 3 -4.315 -0.065 1.270 1.00 0.00 O -HETATM 449 HO'2 RC3 C 3 -4.857 -0.778 0.908 1.00 0.00 H -HETATM 450 O3' RC3 C 3 -3.589 1.038 3.781 1.00 0.00 O -HETATM 451 H3T RC3 C 3 -3.519 1.156 4.727 1.00 0.00 H +HETATM 360 H5T RC5 C 1 -5.443 -2.924 18.592 1.00 0.00 H +HETATM 361 O5' RC5 C 1 -4.723 -2.700 19.251 1.00 0.00 O +HETATM 362 C5' RC5 C 1 -3.603 -2.035 18.667 1.00 0.00 C +HETATM 363 H5'1 RC5 C 1 -3.724 -0.914 18.763 1.00 0.00 H +HETATM 364 H5'2 RC5 C 1 -3.556 -2.307 17.634 1.00 0.00 H +HETATM 365 C4' RC5 C 1 -2.208 -2.543 19.184 1.00 0.00 C +HETATM 366 H4' RC5 C 1 -2.322 -2.717 20.279 1.00 0.00 H +HETATM 367 O4' RC5 C 1 -1.966 -3.875 18.587 1.00 0.00 O +HETATM 368 C1' RC5 C 1 -0.599 -4.201 18.681 1.00 0.00 C +HETATM 369 H1' RC5 C 1 -0.427 -5.029 19.343 1.00 0.00 H +HETATM 370 N1 RC5 C 1 -0.080 -4.671 17.432 1.00 0.00 N +HETATM 371 C6 RC5 C 1 -0.197 -3.954 16.277 1.00 0.00 C +HETATM 372 H6 RC5 C 1 -0.554 -2.917 16.288 1.00 0.00 H +HETATM 373 C5 RC5 C 1 0.123 -4.510 15.071 1.00 0.00 C +HETATM 374 H5 RC5 C 1 0.169 -3.947 14.162 1.00 0.00 H +HETATM 375 C4 RC5 C 1 0.592 -5.870 15.058 1.00 0.00 C +HETATM 376 N4 RC5 C 1 0.775 -6.456 13.879 1.00 0.00 N +HETATM 377 H41 RC5 C 1 0.905 -7.460 13.823 1.00 0.00 H +HETATM 378 H42 RC5 C 1 0.671 -5.806 13.108 1.00 0.00 H +HETATM 379 N3 RC5 C 1 0.694 -6.609 16.189 1.00 0.00 N +HETATM 380 C2 RC5 C 1 0.291 -6.042 17.351 1.00 0.00 C +HETATM 381 O2 RC5 C 1 0.331 -6.739 18.326 1.00 0.00 O +HETATM 382 C3' RC5 C 1 -0.786 -1.787 18.984 1.00 0.00 C +HETATM 383 H3' RC5 C 1 -0.676 -1.515 17.926 1.00 0.00 H +HETATM 384 C2' RC5 C 1 0.138 -3.028 19.321 1.00 0.00 C +HETATM 385 H2'1 RC5 C 1 1.145 -2.912 18.961 1.00 0.00 H +HETATM 386 O2' RC5 C 1 0.313 -3.508 20.706 1.00 0.00 O +HETATM 387 HO'2 RC5 C 1 0.993 -2.990 21.110 1.00 0.00 H +HETATM 388 O3' RC5 C 1 -0.449 -0.620 19.814 1.00 0.00 O +HETATM 389 P RC C 2 -1.219 0.738 19.743 1.00 0.00 P +HETATM 390 O1P RC C 2 -0.224 1.813 20.010 1.00 0.00 O +HETATM 391 O2P RC C 2 -2.373 0.634 20.633 1.00 0.00 O +HETATM 392 O5' RC C 2 -1.736 0.982 18.162 1.00 0.00 O +HETATM 393 C5' RC C 2 -0.917 1.238 17.045 1.00 0.00 C +HETATM 394 H5'1 RC C 2 0.095 1.049 17.318 1.00 0.00 H +HETATM 395 H5'2 RC C 2 -0.852 2.305 16.817 1.00 0.00 H +HETATM 396 C4' RC C 2 -1.310 0.410 15.773 1.00 0.00 C +HETATM 397 H4' RC C 2 -1.867 -0.475 16.195 1.00 0.00 H +HETATM 398 O4' RC C 2 -2.058 1.016 14.739 1.00 0.00 O +HETATM 399 C1' RC C 2 -1.969 0.281 13.489 1.00 0.00 C +HETATM 400 H1' RC C 2 -2.891 -0.185 13.349 1.00 0.00 H +HETATM 401 N1 RC C 2 -1.738 0.985 12.207 1.00 0.00 N +HETATM 402 C6 RC C 2 -0.834 0.557 11.254 1.00 0.00 C +HETATM 403 H6 RC C 2 -0.081 -0.157 11.466 1.00 0.00 H +HETATM 404 C5 RC C 2 -0.832 1.098 10.045 1.00 0.00 C +HETATM 405 H5 RC C 2 -0.130 0.795 9.296 1.00 0.00 H +HETATM 406 C4 RC C 2 -1.839 2.042 9.753 1.00 0.00 C +HETATM 407 N4 RC C 2 -2.004 2.507 8.611 1.00 0.00 N +HETATM 408 H41 RC C 2 -1.518 2.191 7.807 1.00 0.00 H +HETATM 409 H42 RC C 2 -2.778 3.156 8.470 1.00 0.00 H +HETATM 410 N3 RC C 2 -2.600 2.554 10.691 1.00 0.00 N +HETATM 411 C2 RC C 2 -2.552 2.066 11.974 1.00 0.00 C +HETATM 412 O2 RC C 2 -3.304 2.637 12.770 1.00 0.00 O +HETATM 413 C3' RC C 2 -0.108 -0.210 15.025 1.00 0.00 C +HETATM 414 H3' RC C 2 0.502 0.585 14.621 1.00 0.00 H +HETATM 415 C2' RC C 2 -0.896 -0.863 13.914 1.00 0.00 C +HETATM 416 H2'1 RC C 2 -0.179 -0.958 13.074 1.00 0.00 H +HETATM 417 O2' RC C 2 -1.600 -2.021 14.246 1.00 0.00 O +HETATM 418 HO'2 RC C 2 -1.657 -2.679 13.517 1.00 0.00 H +HETATM 419 O3' RC C 2 0.682 -1.101 15.786 1.00 0.00 O +HETATM 420 P RC3 C 3 2.249 -1.401 15.443 1.00 0.00 P +HETATM 421 O1P RC3 C 3 2.817 -2.311 16.434 1.00 0.00 O +HETATM 422 O2P RC3 C 3 2.968 -0.128 15.127 1.00 0.00 O +HETATM 423 O5' RC3 C 3 2.185 -2.226 14.078 1.00 0.00 O +HETATM 424 C5' RC3 C 3 2.547 -1.746 12.821 1.00 0.00 C +HETATM 425 H5'1 RC3 C 3 3.570 -1.787 12.648 1.00 0.00 H +HETATM 426 H5'2 RC3 C 3 2.229 -0.719 12.785 1.00 0.00 H +HETATM 427 C4' RC3 C 3 1.816 -2.561 11.772 1.00 0.00 C +HETATM 428 H4' RC3 C 3 0.845 -2.754 12.321 1.00 0.00 H +HETATM 429 O4' RC3 C 3 1.704 -1.909 10.538 1.00 0.00 O +HETATM 430 C1' RC3 C 3 2.395 -2.573 9.495 1.00 0.00 C +HETATM 431 H1' RC3 C 3 1.635 -3.170 9.038 1.00 0.00 H +HETATM 432 N1 RC3 C 3 3.108 -1.874 8.317 1.00 0.00 N +HETATM 433 C6 RC3 C 3 2.815 -2.329 7.055 1.00 0.00 C +HETATM 434 H6 RC3 C 3 2.246 -3.202 6.915 1.00 0.00 H +HETATM 435 C5 RC3 C 3 3.255 -1.627 6.017 1.00 0.00 C +HETATM 436 H5 RC3 C 3 3.067 -1.904 4.975 1.00 0.00 H +HETATM 437 C4 RC3 C 3 3.925 -0.389 6.292 1.00 0.00 C +HETATM 438 N4 RC3 C 3 4.556 0.230 5.366 1.00 0.00 N +HETATM 439 H41 RC3 C 3 5.054 1.027 5.778 1.00 0.00 H +HETATM 440 H42 RC3 C 3 4.066 0.229 4.543 1.00 0.00 H +HETATM 441 N3 RC3 C 3 4.257 -0.007 7.504 1.00 0.00 N +HETATM 442 C2 RC3 C 3 3.929 -0.757 8.574 1.00 0.00 C +HETATM 443 O2 RC3 C 3 4.228 -0.402 9.738 1.00 0.00 O +HETATM 444 C3' RC3 C 3 2.513 -3.898 11.564 1.00 0.00 C +HETATM 445 H3' RC3 C 3 3.123 -4.186 12.406 1.00 0.00 H +HETATM 446 C2' RC3 C 3 3.309 -3.639 10.274 1.00 0.00 C +HETATM 447 H2'1 RC3 C 3 4.213 -3.159 10.625 1.00 0.00 H +HETATM 448 O2' RC3 C 3 3.647 -4.764 9.441 1.00 0.00 O +HETATM 449 HO'2 RC3 C 3 4.361 -5.250 9.850 1.00 0.00 H +HETATM 450 O3' RC3 C 3 1.516 -4.908 11.541 1.00 0.00 O +HETATM 451 H3T RC3 C 3 0.812 -4.773 10.818 1.00 0.00 H TER 452 RC3 C 3 -HETATM 453 H5T RG5 D 1 1.202 -4.212 -4.957 1.00 0.00 H -HETATM 454 O5' RG5 D 1 1.252 -3.361 -4.497 1.00 0.00 O -HETATM 455 C5' RG5 D 1 2.476 -3.159 -3.771 1.00 0.00 C -HETATM 456 H5'1 RG5 D 1 2.138 -2.512 -3.037 1.00 0.00 H -HETATM 457 H5'2 RG5 D 1 3.320 -2.877 -4.415 1.00 0.00 H -HETATM 458 C4' RG5 D 1 3.034 -4.394 -3.107 1.00 0.00 C -HETATM 459 H4' RG5 D 1 3.947 -4.064 -2.780 1.00 0.00 H -HETATM 460 O4' RG5 D 1 2.321 -4.676 -2.070 1.00 0.00 O -HETATM 461 C1' RG5 D 1 2.760 -5.970 -1.656 1.00 0.00 C -HETATM 462 H1' RG5 D 1 3.798 -6.028 -1.452 1.00 0.00 H -HETATM 463 N9 RG5 D 1 2.001 -6.649 -0.531 1.00 0.00 N -HETATM 464 C8 RG5 D 1 1.973 -8.031 -0.332 1.00 0.00 C -HETATM 465 H8 RG5 D 1 2.428 -8.650 -1.058 1.00 0.00 H -HETATM 466 N7 RG5 D 1 1.507 -8.392 0.830 1.00 0.00 N -HETATM 467 C5 RG5 D 1 1.112 -7.199 1.461 1.00 0.00 C -HETATM 468 C6 RG5 D 1 0.303 -6.954 2.657 1.00 0.00 C -HETATM 469 O6 RG5 D 1 -0.165 -7.713 3.523 1.00 0.00 O -HETATM 470 N1 RG5 D 1 0.001 -5.588 2.832 1.00 0.00 N -HETATM 471 H1 RG5 D 1 -0.376 -5.299 3.722 1.00 0.00 H -HETATM 472 C2 RG5 D 1 0.428 -4.617 1.976 1.00 0.00 C -HETATM 473 N2 RG5 D 1 0.024 -3.461 2.343 1.00 0.00 N -HETATM 474 H21 RG5 D 1 0.270 -2.588 1.870 1.00 0.00 H -HETATM 475 H22 RG5 D 1 -0.524 -3.330 3.174 1.00 0.00 H -HETATM 476 N3 RG5 D 1 1.195 -4.748 0.876 1.00 0.00 N -HETATM 477 C4 RG5 D 1 1.415 -6.093 0.622 1.00 0.00 C -HETATM 478 C3' RG5 D 1 3.247 -5.686 -3.945 1.00 0.00 C -HETATM 479 H3' RG5 D 1 2.582 -5.694 -4.841 1.00 0.00 H -HETATM 480 C2' RG5 D 1 2.573 -6.726 -2.990 1.00 0.00 C -HETATM 481 H2'1 RG5 D 1 1.496 -6.713 -3.311 1.00 0.00 H -HETATM 482 O2' RG5 D 1 3.091 -8.043 -3.081 1.00 0.00 O -HETATM 483 HO'2 RG5 D 1 2.989 -8.351 -4.005 1.00 0.00 H -HETATM 484 O3' RG5 D 1 4.641 -5.981 -4.261 1.00 0.00 O -HETATM 485 P RG D 2 5.287 -5.714 -5.741 1.00 0.00 P -HETATM 486 O1P RG D 2 4.281 -6.098 -6.789 1.00 0.00 O -HETATM 487 O2P RG D 2 6.576 -6.432 -5.749 1.00 0.00 O -HETATM 488 O5' RG D 2 5.396 -4.117 -5.682 1.00 0.00 O -HETATM 489 C5' RG D 2 6.641 -3.505 -5.274 1.00 0.00 C -HETATM 490 H5'1 RG D 2 7.403 -3.898 -5.940 1.00 0.00 H -HETATM 491 H5'2 RG D 2 6.902 -3.659 -4.252 1.00 0.00 H -HETATM 492 C4' RG D 2 6.602 -1.967 -5.459 1.00 0.00 C -HETATM 493 H4' RG D 2 6.305 -1.698 -6.472 1.00 0.00 H -HETATM 494 O4' RG D 2 5.752 -1.345 -4.524 1.00 0.00 O -HETATM 495 C1' RG D 2 6.494 -0.946 -3.424 1.00 0.00 C -HETATM 496 H1' RG D 2 6.113 0.090 -3.146 1.00 0.00 H -HETATM 497 N9 RG D 2 6.569 -1.891 -2.252 1.00 0.00 N -HETATM 498 C8 RG D 2 7.579 -2.727 -1.895 1.00 0.00 C -HETATM 499 H8 RG D 2 8.579 -2.835 -2.319 1.00 0.00 H -HETATM 500 N7 RG D 2 7.286 -3.594 -0.925 1.00 0.00 N -HETATM 501 C5 RG D 2 5.984 -3.259 -0.581 1.00 0.00 C -HETATM 502 C6 RG D 2 5.010 -3.938 0.232 1.00 0.00 C -HETATM 503 O6 RG D 2 5.154 -4.986 0.832 1.00 0.00 O -HETATM 504 N1 RG D 2 3.765 -3.293 0.253 1.00 0.00 N -HETATM 505 H1 RG D 2 3.052 -3.935 0.527 1.00 0.00 H -HETATM 506 C2 RG D 2 3.424 -2.159 -0.474 1.00 0.00 C -HETATM 507 N2 RG D 2 2.200 -1.849 -0.589 1.00 0.00 N -HETATM 508 H21 RG D 2 1.534 -2.486 -0.332 1.00 0.00 H -HETATM 509 H22 RG D 2 1.976 -1.142 -1.315 1.00 0.00 H -HETATM 510 N3 RG D 2 4.280 -1.662 -1.389 1.00 0.00 N -HETATM 511 C4 RG D 2 5.539 -2.195 -1.367 1.00 0.00 C -HETATM 512 C3' RG D 2 8.071 -1.452 -5.218 1.00 0.00 C -HETATM 513 H3' RG D 2 8.743 -2.180 -4.897 1.00 0.00 H -HETATM 514 C2' RG D 2 7.879 -0.499 -4.003 1.00 0.00 C -HETATM 515 H2'1 RG D 2 8.698 -0.717 -3.305 1.00 0.00 H -HETATM 516 O2' RG D 2 8.041 0.874 -4.352 1.00 0.00 O -HETATM 517 HO'2 RG D 2 8.447 1.333 -3.599 1.00 0.00 H -HETATM 518 O3' RG D 2 8.732 -0.882 -6.291 1.00 0.00 O -HETATM 519 P RG3 D 3 9.591 -1.736 -7.408 1.00 0.00 P -HETATM 520 O1P RG3 D 3 9.383 -3.183 -7.199 1.00 0.00 O -HETATM 521 O2P RG3 D 3 10.950 -1.174 -7.499 1.00 0.00 O -HETATM 522 O5' RG3 D 3 8.969 -1.473 -8.819 1.00 0.00 O -HETATM 523 C5' RG3 D 3 7.583 -1.643 -9.045 1.00 0.00 C -HETATM 524 H5'1 RG3 D 3 7.114 -0.699 -8.842 1.00 0.00 H -HETATM 525 H5'2 RG3 D 3 7.277 -2.469 -8.406 1.00 0.00 H -HETATM 526 C4' RG3 D 3 7.358 -2.141 -10.498 1.00 0.00 C -HETATM 527 H4' RG3 D 3 8.025 -2.971 -10.709 1.00 0.00 H -HETATM 528 O4' RG3 D 3 5.945 -2.479 -10.641 1.00 0.00 O -HETATM 529 C1' RG3 D 3 5.240 -1.279 -11.033 1.00 0.00 C -HETATM 530 H1' RG3 D 3 4.678 -1.654 -11.891 1.00 0.00 H -HETATM 531 N9 RG3 D 3 4.333 -0.700 -9.986 1.00 0.00 N -HETATM 532 C8 RG3 D 3 3.925 0.631 -10.011 1.00 0.00 C -HETATM 533 H8 RG3 D 3 4.326 1.397 -10.676 1.00 0.00 H -HETATM 534 N7 RG3 D 3 2.978 0.932 -9.172 1.00 0.00 N -HETATM 535 C5 RG3 D 3 2.741 -0.247 -8.483 1.00 0.00 C -HETATM 536 C6 RG3 D 3 1.868 -0.532 -7.345 1.00 0.00 C -HETATM 537 O6 RG3 D 3 1.107 0.212 -6.742 1.00 0.00 O -HETATM 538 N1 RG3 D 3 1.932 -1.827 -6.867 1.00 0.00 N -HETATM 539 H1 RG3 D 3 1.532 -2.065 -5.911 1.00 0.00 H -HETATM 540 C2 RG3 D 3 2.686 -2.744 -7.476 1.00 0.00 C -HETATM 541 N2 RG3 D 3 2.482 -3.974 -7.052 1.00 0.00 N -HETATM 542 H21 RG3 D 3 1.906 -4.064 -6.239 1.00 0.00 H -HETATM 543 H22 RG3 D 3 3.180 -4.656 -7.269 1.00 0.00 H -HETATM 544 N3 RG3 D 3 3.462 -2.593 -8.585 1.00 0.00 N -HETATM 545 C4 RG3 D 3 3.507 -1.318 -8.999 1.00 0.00 C -HETATM 546 C3' RG3 D 3 7.607 -1.047 -11.582 1.00 0.00 C -HETATM 547 H3' RG3 D 3 8.484 -0.445 -11.215 1.00 0.00 H -HETATM 548 C2' RG3 D 3 6.299 -0.263 -11.458 1.00 0.00 C -HETATM 549 H2'1 RG3 D 3 6.450 0.428 -10.614 1.00 0.00 H -HETATM 550 O2' RG3 D 3 5.794 0.356 -12.681 1.00 0.00 O -HETATM 551 HO'2 RG3 D 3 5.313 -0.274 -13.188 1.00 0.00 H -HETATM 552 O3' RG3 D 3 7.836 -1.705 -12.846 1.00 0.00 O -HETATM 553 H3T RG3 D 3 7.593 -2.646 -12.869 1.00 0.00 H +HETATM 453 H5T RG5 D 1 3.051 -12.559 -4.506 1.00 0.00 H +HETATM 454 O5' RG5 D 1 2.272 -12.271 -4.011 1.00 0.00 O +HETATM 455 C5' RG5 D 1 2.295 -10.880 -4.254 1.00 0.00 C +HETATM 456 H5'1 RG5 D 1 1.406 -10.377 -3.907 1.00 0.00 H +HETATM 457 H5'2 RG5 D 1 2.295 -10.723 -5.340 1.00 0.00 H +HETATM 458 C4' RG5 D 1 3.521 -10.139 -3.810 1.00 0.00 C +HETATM 459 H4' RG5 D 1 3.866 -9.497 -4.562 1.00 0.00 H +HETATM 460 O4' RG5 D 1 3.241 -9.402 -2.609 1.00 0.00 O +HETATM 461 C1' RG5 D 1 4.177 -9.773 -1.580 1.00 0.00 C +HETATM 462 H1' RG5 D 1 5.038 -9.147 -1.567 1.00 0.00 H +HETATM 463 N9 RG5 D 1 3.553 -9.767 -0.232 1.00 0.00 N +HETATM 464 C8 RG5 D 1 3.395 -10.892 0.581 1.00 0.00 C +HETATM 465 H8 RG5 D 1 3.650 -11.912 0.309 1.00 0.00 H +HETATM 466 N7 RG5 D 1 2.935 -10.574 1.771 1.00 0.00 N +HETATM 467 C5 RG5 D 1 2.707 -9.201 1.717 1.00 0.00 C +HETATM 468 C6 RG5 D 1 2.248 -8.243 2.702 1.00 0.00 C +HETATM 469 O6 RG5 D 1 1.949 -8.435 3.853 1.00 0.00 O +HETATM 470 N1 RG5 D 1 2.140 -6.970 2.248 1.00 0.00 N +HETATM 471 H1 RG5 D 1 1.611 -6.268 2.761 1.00 0.00 H +HETATM 472 C2 RG5 D 1 2.427 -6.553 0.976 1.00 0.00 C +HETATM 473 N2 RG5 D 1 2.074 -5.370 0.662 1.00 0.00 N +HETATM 474 H21 RG5 D 1 2.061 -5.089 -0.316 1.00 0.00 H +HETATM 475 H22 RG5 D 1 1.495 -4.859 1.317 1.00 0.00 H +HETATM 476 N3 RG5 D 1 2.937 -7.359 0.033 1.00 0.00 N +HETATM 477 C4 RG5 D 1 3.050 -8.661 0.465 1.00 0.00 C +HETATM 478 C3' RG5 D 1 4.791 -10.976 -3.553 1.00 0.00 C +HETATM 479 H3' RG5 D 1 4.742 -11.912 -4.145 1.00 0.00 H +HETATM 480 C2' RG5 D 1 4.670 -11.130 -2.088 1.00 0.00 C +HETATM 481 H2'1 RG5 D 1 3.773 -11.720 -2.042 1.00 0.00 H +HETATM 482 O2' RG5 D 1 5.754 -11.775 -1.420 1.00 0.00 O +HETATM 483 HO'2 RG5 D 1 5.866 -12.709 -1.696 1.00 0.00 H +HETATM 484 O3' RG5 D 1 6.025 -10.334 -3.872 1.00 0.00 O +HETATM 485 P RG D 2 6.625 -10.139 -5.349 1.00 0.00 P +HETATM 486 O1P RG D 2 6.447 -11.337 -6.134 1.00 0.00 O +HETATM 487 O2P RG D 2 7.987 -9.565 -5.436 1.00 0.00 O +HETATM 488 O5' RG D 2 5.666 -9.091 -6.074 1.00 0.00 O +HETATM 489 C5' RG D 2 5.822 -7.675 -5.731 1.00 0.00 C +HETATM 490 H5'1 RG D 2 6.782 -7.327 -6.035 1.00 0.00 H +HETATM 491 H5'2 RG D 2 5.662 -7.445 -4.652 1.00 0.00 H +HETATM 492 C4' RG D 2 4.798 -6.815 -6.524 1.00 0.00 C +HETATM 493 H4' RG D 2 3.983 -7.492 -6.762 1.00 0.00 H +HETATM 494 O4' RG D 2 4.255 -5.794 -5.671 1.00 0.00 O +HETATM 495 C1' RG D 2 4.382 -4.472 -6.183 1.00 0.00 C +HETATM 496 H1' RG D 2 3.477 -4.102 -6.649 1.00 0.00 H +HETATM 497 N9 RG D 2 4.623 -3.535 -5.088 1.00 0.00 N +HETATM 498 C8 RG D 2 5.812 -3.257 -4.408 1.00 0.00 C +HETATM 499 H8 RG D 2 6.704 -3.801 -4.660 1.00 0.00 H +HETATM 500 N7 RG D 2 5.689 -2.329 -3.506 1.00 0.00 N +HETATM 501 C5 RG D 2 4.366 -1.918 -3.583 1.00 0.00 C +HETATM 502 C6 RG D 2 3.706 -1.000 -2.720 1.00 0.00 C +HETATM 503 O6 RG D 2 4.125 -0.305 -1.808 1.00 0.00 O +HETATM 504 N1 RG D 2 2.405 -0.862 -2.998 1.00 0.00 N +HETATM 505 H1 RG D 2 1.910 -0.183 -2.463 1.00 0.00 H +HETATM 506 C2 RG D 2 1.751 -1.564 -4.002 1.00 0.00 C +HETATM 507 N2 RG D 2 0.477 -1.225 -4.231 1.00 0.00 N +HETATM 508 H21 RG D 2 -0.030 -1.879 -4.777 1.00 0.00 H +HETATM 509 H22 RG D 2 0.020 -0.558 -3.602 1.00 0.00 H +HETATM 510 N3 RG D 2 2.344 -2.487 -4.802 1.00 0.00 N +HETATM 511 C4 RG D 2 3.705 -2.626 -4.596 1.00 0.00 C +HETATM 512 C3' RG D 2 5.422 -6.092 -7.687 1.00 0.00 C +HETATM 513 H3' RG D 2 6.359 -6.469 -7.835 1.00 0.00 H +HETATM 514 C2' RG D 2 5.622 -4.619 -7.177 1.00 0.00 C +HETATM 515 H2'1 RG D 2 6.554 -4.666 -6.718 1.00 0.00 H +HETATM 516 O2' RG D 2 5.650 -3.657 -8.298 1.00 0.00 O +HETATM 517 HO'2 RG D 2 6.446 -3.837 -8.802 1.00 0.00 H +HETATM 518 O3' RG D 2 4.654 -6.257 -8.861 1.00 0.00 O +HETATM 519 P RG3 D 3 5.104 -7.397 -9.899 1.00 0.00 P +HETATM 520 O1P RG3 D 3 4.398 -8.681 -9.554 1.00 0.00 O +HETATM 521 O2P RG3 D 3 6.596 -7.404 -9.957 1.00 0.00 O +HETATM 522 O5' RG3 D 3 4.635 -6.942 -11.318 1.00 0.00 O +HETATM 523 C5' RG3 D 3 5.420 -6.024 -12.109 1.00 0.00 C +HETATM 524 H5'1 RG3 D 3 6.202 -5.463 -11.587 1.00 0.00 H +HETATM 525 H5'2 RG3 D 3 4.805 -5.194 -12.446 1.00 0.00 H +HETATM 526 C4' RG3 D 3 6.227 -6.728 -13.310 1.00 0.00 C +HETATM 527 H4' RG3 D 3 7.146 -6.131 -13.528 1.00 0.00 H +HETATM 528 O4' RG3 D 3 6.688 -7.990 -12.876 1.00 0.00 O +HETATM 529 C1' RG3 D 3 5.868 -9.010 -13.594 1.00 0.00 C +HETATM 530 H1' RG3 D 3 6.644 -9.476 -14.257 1.00 0.00 H +HETATM 531 N9 RG3 D 3 5.307 -10.083 -12.689 1.00 0.00 N +HETATM 532 C8 RG3 D 3 4.358 -10.972 -13.074 1.00 0.00 C +HETATM 533 H8 RG3 D 3 3.820 -10.776 -13.956 1.00 0.00 H +HETATM 534 N7 RG3 D 3 4.160 -11.966 -12.269 1.00 0.00 N +HETATM 535 C5 RG3 D 3 5.082 -11.701 -11.236 1.00 0.00 C +HETATM 536 C6 RG3 D 3 5.278 -12.332 -9.940 1.00 0.00 C +HETATM 537 O6 RG3 D 3 4.832 -13.383 -9.576 1.00 0.00 O +HETATM 538 N1 RG3 D 3 6.160 -11.700 -9.145 1.00 0.00 N +HETATM 539 H1 RG3 D 3 6.105 -11.794 -8.163 1.00 0.00 H +HETATM 540 C2 RG3 D 3 6.771 -10.543 -9.537 1.00 0.00 C +HETATM 541 N2 RG3 D 3 7.424 -9.931 -8.584 1.00 0.00 N +HETATM 542 H21 RG3 D 3 7.508 -8.960 -8.863 1.00 0.00 H +HETATM 543 H22 RG3 D 3 7.141 -10.207 -7.605 1.00 0.00 H +HETATM 544 N3 RG3 D 3 6.770 -10.069 -10.773 1.00 0.00 N +HETATM 545 C4 RG3 D 3 5.797 -10.544 -11.525 1.00 0.00 C +HETATM 546 C3' RG3 D 3 5.521 -6.891 -14.641 1.00 0.00 C +HETATM 547 H3' RG3 D 3 4.673 -6.143 -14.750 1.00 0.00 H +HETATM 548 C2' RG3 D 3 4.791 -8.289 -14.414 1.00 0.00 C +HETATM 549 H2'1 RG3 D 3 3.926 -8.062 -13.788 1.00 0.00 H +HETATM 550 O2' RG3 D 3 4.450 -9.031 -15.576 1.00 0.00 O +HETATM 551 HO'2 RG3 D 3 3.899 -9.747 -15.290 1.00 0.00 H +HETATM 552 O3' RG3 D 3 6.465 -6.817 -15.743 1.00 0.00 O +HETATM 553 H3T RG3 D 3 5.886 -6.525 -16.436 1.00 0.00 H TER 554 RG3 D 3 -HETATM 555 H5T RU5 E 1 8.935 -1.465 3.334 1.00 0.00 H -HETATM 556 O5' RU5 E 1 8.617 -1.447 4.230 1.00 0.00 O -HETATM 557 C5' RU5 E 1 8.457 -0.101 4.549 1.00 0.00 C -HETATM 558 H5'1 RU5 E 1 7.792 0.269 3.741 1.00 0.00 H -HETATM 559 H5'2 RU5 E 1 9.406 0.428 4.453 1.00 0.00 H -HETATM 560 C4' RU5 E 1 7.881 0.300 5.933 1.00 0.00 C -HETATM 561 H4' RU5 E 1 7.984 1.372 6.113 1.00 0.00 H -HETATM 562 O4' RU5 E 1 6.527 -0.014 5.931 1.00 0.00 O -HETATM 563 C1' RU5 E 1 6.257 -1.084 6.841 1.00 0.00 C -HETATM 564 H1' RU5 E 1 5.876 -0.635 7.773 1.00 0.00 H -HETATM 565 N1 RU5 E 1 5.266 -2.016 6.226 1.00 0.00 N -HETATM 566 C6 RU5 E 1 5.615 -2.656 5.047 1.00 0.00 C -HETATM 567 H6 RU5 E 1 6.478 -2.427 4.569 1.00 0.00 H -HETATM 568 C5 RU5 E 1 4.751 -3.367 4.303 1.00 0.00 C -HETATM 569 H5 RU5 E 1 4.951 -3.877 3.392 1.00 0.00 H -HETATM 570 C4 RU5 E 1 3.381 -3.487 4.706 1.00 0.00 C -HETATM 571 O4 RU5 E 1 2.657 -4.270 4.088 1.00 0.00 O -HETATM 572 N3 RU5 E 1 3.057 -2.876 5.865 1.00 0.00 N -HETATM 573 H3 RU5 E 1 2.102 -2.724 6.000 1.00 0.00 H -HETATM 574 C2 RU5 E 1 3.955 -2.167 6.691 1.00 0.00 C -HETATM 575 O2 RU5 E 1 3.621 -1.730 7.790 1.00 0.00 O -HETATM 576 C3' RU5 E 1 8.623 -0.419 7.058 1.00 0.00 C -HETATM 577 H3' RU5 E 1 9.640 -0.563 6.735 1.00 0.00 H -HETATM 578 C2' RU5 E 1 7.655 -1.648 7.098 1.00 0.00 C -HETATM 579 H2'1 RU5 E 1 7.961 -2.239 6.276 1.00 0.00 H -HETATM 580 O2' RU5 E 1 7.703 -2.422 8.283 1.00 0.00 O -HETATM 581 HO'2 RU5 E 1 6.858 -2.292 8.738 1.00 0.00 H -HETATM 582 O3' RU5 E 1 8.658 0.395 8.199 1.00 0.00 O -HETATM 583 P RU E 2 9.646 1.651 8.400 1.00 0.00 P -HETATM 584 O1P RU E 2 10.956 1.183 7.867 1.00 0.00 O -HETATM 585 O2P RU E 2 9.585 2.065 9.855 1.00 0.00 O -HETATM 586 O5' RU E 2 9.142 2.942 7.563 1.00 0.00 O -HETATM 587 C5' RU E 2 9.837 3.320 6.381 1.00 0.00 C -HETATM 588 H5'1 RU E 2 10.094 2.396 5.770 1.00 0.00 H -HETATM 589 H5'2 RU E 2 10.782 3.691 6.672 1.00 0.00 H -HETATM 590 C4' RU E 2 9.091 4.380 5.623 1.00 0.00 C -HETATM 591 H4' RU E 2 8.780 5.135 6.225 1.00 0.00 H -HETATM 592 O4' RU E 2 7.991 3.755 5.020 1.00 0.00 O -HETATM 593 C1' RU E 2 8.113 3.619 3.592 1.00 0.00 C -HETATM 594 H1' RU E 2 8.201 2.516 3.293 1.00 0.00 H -HETATM 595 N1 RU E 2 6.973 4.274 2.835 1.00 0.00 N -HETATM 596 C6 RU E 2 6.271 3.522 1.874 1.00 0.00 C -HETATM 597 H6 RU E 2 6.581 2.430 1.674 1.00 0.00 H -HETATM 598 C5 RU E 2 5.235 4.022 1.123 1.00 0.00 C -HETATM 599 H5 RU E 2 4.743 3.498 0.387 1.00 0.00 H -HETATM 600 C4 RU E 2 4.837 5.402 1.320 1.00 0.00 C -HETATM 601 O4 RU E 2 3.878 6.072 0.803 1.00 0.00 O -HETATM 602 N3 RU E 2 5.641 6.077 2.197 1.00 0.00 N -HETATM 603 H3 RU E 2 5.438 7.068 2.329 1.00 0.00 H -HETATM 604 C2 RU E 2 6.638 5.623 2.975 1.00 0.00 C -HETATM 605 O2 RU E 2 7.175 6.407 3.768 1.00 0.00 O -HETATM 606 C3' RU E 2 9.846 5.001 4.490 1.00 0.00 C -HETATM 607 H3' RU E 2 9.367 5.943 4.270 1.00 0.00 H -HETATM 608 C2' RU E 2 9.532 4.068 3.307 1.00 0.00 C -HETATM 609 H2'1 RU E 2 9.429 4.725 2.421 1.00 0.00 H -HETATM 610 O2' RU E 2 10.361 2.934 3.015 1.00 0.00 O -HETATM 611 HO'2 RU E 2 11.294 3.158 3.018 1.00 0.00 H -HETATM 612 O3' RU E 2 11.244 5.259 4.732 1.00 0.00 O -HETATM 613 P RU3 E 3 12.071 6.448 3.985 1.00 0.00 P -HETATM 614 O1P RU3 E 3 13.386 6.450 4.564 1.00 0.00 O -HETATM 615 O2P RU3 E 3 11.263 7.675 4.097 1.00 0.00 O -HETATM 616 O5' RU3 E 3 12.252 6.160 2.406 1.00 0.00 O -HETATM 617 C5' RU3 E 3 11.215 6.510 1.476 1.00 0.00 C -HETATM 618 H5'1 RU3 E 3 11.482 7.532 1.194 1.00 0.00 H -HETATM 619 H5'2 RU3 E 3 10.302 6.404 2.047 1.00 0.00 H -HETATM 620 C4' RU3 E 3 11.124 5.660 0.177 1.00 0.00 C -HETATM 621 H4' RU3 E 3 11.753 4.787 0.282 1.00 0.00 H -HETATM 622 O4' RU3 E 3 9.824 5.226 0.013 1.00 0.00 O -HETATM 623 C1' RU3 E 3 9.614 5.066 -1.396 1.00 0.00 C -HETATM 624 H1' RU3 E 3 10.032 4.148 -1.841 1.00 0.00 H -HETATM 625 N1 RU3 E 3 8.171 5.113 -1.617 1.00 0.00 N -HETATM 626 C6 RU3 E 3 7.553 4.155 -2.399 1.00 0.00 C -HETATM 627 H6 RU3 E 3 8.164 3.277 -2.697 1.00 0.00 H -HETATM 628 C5 RU3 E 3 6.290 4.141 -2.747 1.00 0.00 C -HETATM 629 H5 RU3 E 3 5.919 3.354 -3.388 1.00 0.00 H -HETATM 630 C4 RU3 E 3 5.431 5.254 -2.381 1.00 0.00 C -HETATM 631 O4 RU3 E 3 4.258 5.468 -2.697 1.00 0.00 O -HETATM 632 N3 RU3 E 3 6.006 6.191 -1.453 1.00 0.00 N -HETATM 633 H3 RU3 E 3 5.440 7.017 -1.316 1.00 0.00 H -HETATM 634 C2 RU3 E 3 7.316 6.161 -1.139 1.00 0.00 C -HETATM 635 O2 RU3 E 3 7.732 7.169 -0.518 1.00 0.00 O -HETATM 636 C3' RU3 E 3 11.531 6.499 -1.076 1.00 0.00 C -HETATM 637 H3' RU3 E 3 11.500 7.548 -0.884 1.00 0.00 H -HETATM 638 C2' RU3 E 3 10.394 6.229 -2.068 1.00 0.00 C -HETATM 639 H2'1 RU3 E 3 9.703 7.054 -2.112 1.00 0.00 H -HETATM 640 O2' RU3 E 3 10.792 6.002 -3.404 1.00 0.00 O -HETATM 641 HO'2 RU3 E 3 11.112 6.822 -3.793 1.00 0.00 H -HETATM 642 O3' RU3 E 3 12.864 6.038 -1.480 1.00 0.00 O -HETATM 643 H3T RU3 E 3 12.719 5.154 -1.794 1.00 0.00 H +HETATM 555 H5T RU5 E 1 10.570 9.742 -1.792 1.00 0.00 H +HETATM 556 O5' RU5 E 1 10.883 9.371 -2.704 1.00 0.00 O +HETATM 557 C5' RU5 E 1 9.839 8.525 -3.342 1.00 0.00 C +HETATM 558 H5'1 RU5 E 1 9.324 9.147 -4.073 1.00 0.00 H +HETATM 559 H5'2 RU5 E 1 9.152 8.187 -2.657 1.00 0.00 H +HETATM 560 C4' RU5 E 1 10.392 7.256 -4.082 1.00 0.00 C +HETATM 561 H4' RU5 E 1 11.450 7.376 -4.308 1.00 0.00 H +HETATM 562 O4' RU5 E 1 10.235 6.112 -3.353 1.00 0.00 O +HETATM 563 C1' RU5 E 1 9.165 5.364 -3.893 1.00 0.00 C +HETATM 564 H1' RU5 E 1 9.527 4.523 -4.496 1.00 0.00 H +HETATM 565 N1 RU5 E 1 8.331 4.909 -2.707 1.00 0.00 N +HETATM 566 C6 RU5 E 1 6.970 5.126 -2.489 1.00 0.00 C +HETATM 567 H6 RU5 E 1 6.445 5.523 -3.331 1.00 0.00 H +HETATM 568 C5 RU5 E 1 6.347 4.611 -1.453 1.00 0.00 C +HETATM 569 H5 RU5 E 1 5.333 4.754 -1.398 1.00 0.00 H +HETATM 570 C4 RU5 E 1 7.010 3.851 -0.469 1.00 0.00 C +HETATM 571 O4 RU5 E 1 6.542 3.526 0.658 1.00 0.00 O +HETATM 572 N3 RU5 E 1 8.309 3.483 -0.753 1.00 0.00 N +HETATM 573 H3 RU5 E 1 8.820 2.995 0.054 1.00 0.00 H +HETATM 574 C2 RU5 E 1 8.968 3.932 -1.898 1.00 0.00 C +HETATM 575 O2 RU5 E 1 10.018 3.399 -2.231 1.00 0.00 O +HETATM 576 C3' RU5 E 1 9.702 7.103 -5.494 1.00 0.00 C +HETATM 577 H3' RU5 E 1 9.283 8.008 -5.925 1.00 0.00 H +HETATM 578 C2' RU5 E 1 8.562 6.310 -4.889 1.00 0.00 C +HETATM 579 H2'1 RU5 E 1 8.038 7.061 -4.268 1.00 0.00 H +HETATM 580 O2' RU5 E 1 7.571 5.733 -5.751 1.00 0.00 O +HETATM 581 HO'2 RU5 E 1 6.705 5.928 -5.299 1.00 0.00 H +HETATM 582 O3' RU5 E 1 10.456 6.421 -6.436 1.00 0.00 O +HETATM 583 P RU E 2 11.487 7.186 -7.400 1.00 0.00 P +HETATM 584 O1P RU E 2 12.112 6.313 -8.409 1.00 0.00 O +HETATM 585 O2P RU E 2 12.380 8.168 -6.754 1.00 0.00 O +HETATM 586 O5' RU E 2 10.475 8.181 -8.272 1.00 0.00 O +HETATM 587 C5' RU E 2 9.396 7.571 -8.969 1.00 0.00 C +HETATM 588 H5'1 RU E 2 9.083 6.720 -8.432 1.00 0.00 H +HETATM 589 H5'2 RU E 2 9.741 7.268 -9.956 1.00 0.00 H +HETATM 590 C4' RU E 2 8.279 8.620 -9.047 1.00 0.00 C +HETATM 591 H4' RU E 2 8.797 9.554 -8.866 1.00 0.00 H +HETATM 592 O4' RU E 2 7.473 8.467 -7.931 1.00 0.00 O +HETATM 593 C1' RU E 2 6.462 7.477 -8.253 1.00 0.00 C +HETATM 594 H1' RU E 2 6.933 6.556 -7.955 1.00 0.00 H +HETATM 595 N1 RU E 2 5.180 7.706 -7.542 1.00 0.00 N +HETATM 596 C6 RU E 2 4.605 6.575 -6.907 1.00 0.00 C +HETATM 597 H6 RU E 2 5.204 5.684 -6.859 1.00 0.00 H +HETATM 598 C5 RU E 2 3.325 6.699 -6.389 1.00 0.00 C +HETATM 599 H5 RU E 2 2.801 5.864 -5.930 1.00 0.00 H +HETATM 600 C4 RU E 2 2.553 7.919 -6.451 1.00 0.00 C +HETATM 601 O4 RU E 2 1.389 8.066 -6.134 1.00 0.00 O +HETATM 602 N3 RU E 2 3.280 8.975 -7.058 1.00 0.00 N +HETATM 603 H3 RU E 2 2.819 9.892 -7.088 1.00 0.00 H +HETATM 604 C2 RU E 2 4.527 8.922 -7.649 1.00 0.00 C +HETATM 605 O2 RU E 2 4.824 9.891 -8.304 1.00 0.00 O +HETATM 606 C3' RU E 2 7.319 8.732 -10.233 1.00 0.00 C +HETATM 607 H3' RU E 2 6.779 9.628 -10.177 1.00 0.00 H +HETATM 608 C2' RU E 2 6.340 7.583 -9.791 1.00 0.00 C +HETATM 609 H2'1 RU E 2 5.355 7.928 -10.130 1.00 0.00 H +HETATM 610 O2' RU E 2 6.438 6.235 -10.276 1.00 0.00 O +HETATM 611 HO'2 RU E 2 7.105 5.706 -9.829 1.00 0.00 H +HETATM 612 O3' RU E 2 7.930 8.527 -11.518 1.00 0.00 O +HETATM 613 P RU3 E 3 7.432 9.183 -12.975 1.00 0.00 P +HETATM 614 O1P RU3 E 3 8.374 8.806 -14.081 1.00 0.00 O +HETATM 615 O2P RU3 E 3 7.179 10.643 -12.781 1.00 0.00 O +HETATM 616 O5' RU3 E 3 6.041 8.559 -13.440 1.00 0.00 O +HETATM 617 C5' RU3 E 3 5.735 7.154 -13.303 1.00 0.00 C +HETATM 618 H5'1 RU3 E 3 5.031 7.023 -12.435 1.00 0.00 H +HETATM 619 H5'2 RU3 E 3 6.608 6.572 -13.020 1.00 0.00 H +HETATM 620 C4' RU3 E 3 5.149 6.471 -14.476 1.00 0.00 C +HETATM 621 H4' RU3 E 3 5.963 6.173 -15.145 1.00 0.00 H +HETATM 622 O4' RU3 E 3 4.387 5.266 -14.117 1.00 0.00 O +HETATM 623 C1' RU3 E 3 3.130 5.278 -14.667 1.00 0.00 C +HETATM 624 H1' RU3 E 3 3.031 4.669 -15.584 1.00 0.00 H +HETATM 625 N1 RU3 E 3 2.047 4.920 -13.629 1.00 0.00 N +HETATM 626 C6 RU3 E 3 2.089 5.433 -12.337 1.00 0.00 C +HETATM 627 H6 RU3 E 3 2.931 6.125 -12.056 1.00 0.00 H +HETATM 628 C5 RU3 E 3 1.109 5.024 -11.524 1.00 0.00 C +HETATM 629 H5 RU3 E 3 1.217 5.306 -10.504 1.00 0.00 H +HETATM 630 C4 RU3 E 3 0.032 4.153 -11.921 1.00 0.00 C +HETATM 631 O4 RU3 E 3 -0.923 3.915 -11.295 1.00 0.00 O +HETATM 632 N3 RU3 E 3 0.132 3.608 -13.163 1.00 0.00 N +HETATM 633 H3 RU3 E 3 -0.537 2.935 -13.427 1.00 0.00 H +HETATM 634 C2 RU3 E 3 1.081 3.993 -14.106 1.00 0.00 C +HETATM 635 O2 RU3 E 3 0.971 3.562 -15.219 1.00 0.00 O +HETATM 636 C3' RU3 E 3 4.269 7.284 -15.437 1.00 0.00 C +HETATM 637 H3' RU3 E 3 4.327 8.389 -15.136 1.00 0.00 H +HETATM 638 C2' RU3 E 3 2.891 6.736 -15.114 1.00 0.00 C +HETATM 639 H2'1 RU3 E 3 2.539 7.267 -14.198 1.00 0.00 H +HETATM 640 O2' RU3 E 3 1.839 6.767 -16.126 1.00 0.00 O +HETATM 641 HO'2 RU3 E 3 1.062 6.311 -15.744 1.00 0.00 H +HETATM 642 O3' RU3 E 3 4.703 7.043 -16.774 1.00 0.00 O +HETATM 643 H3T RU3 E 3 4.143 7.541 -17.406 1.00 0.00 H TER 644 RU3 E 3 -HETATM 645 H5T RAN F 1 9.624 -14.720 7.717 1.00 0.00 H -HETATM 646 O5' RAN F 1 10.316 -14.117 7.861 1.00 0.00 O -HETATM 647 C5' RAN F 1 9.874 -12.799 7.402 1.00 0.00 C -HETATM 648 H5'1 RAN F 1 9.007 -12.428 8.034 1.00 0.00 H -HETATM 649 H5'2 RAN F 1 9.648 -12.621 6.307 1.00 0.00 H -HETATM 650 C4' RAN F 1 10.957 -11.678 7.609 1.00 0.00 C -HETATM 651 H4' RAN F 1 11.858 -11.886 6.968 1.00 0.00 H -HETATM 652 O4' RAN F 1 10.371 -10.485 7.151 1.00 0.00 O -HETATM 653 C1' RAN F 1 10.705 -9.483 8.071 1.00 0.00 C -HETATM 654 H1' RAN F 1 11.625 -9.108 7.768 1.00 0.00 H -HETATM 655 N9 RAN F 1 9.825 -8.304 8.134 1.00 0.00 N -HETATM 656 C8 RAN F 1 9.915 -7.187 8.955 1.00 0.00 C -HETATM 657 H8 RAN F 1 10.390 -7.224 9.924 1.00 0.00 H -HETATM 658 N7 RAN F 1 9.039 -6.246 8.690 1.00 0.00 N -HETATM 659 C5 RAN F 1 8.315 -6.761 7.615 1.00 0.00 C -HETATM 660 C6 RAN F 1 7.192 -6.268 6.878 1.00 0.00 C -HETATM 661 N6 RAN F 1 6.593 -5.178 7.130 1.00 0.00 N -HETATM 662 H61 RAN F 1 5.869 -4.858 6.483 1.00 0.00 H -HETATM 663 H62 RAN F 1 6.909 -4.571 7.866 1.00 0.00 H -HETATM 664 N1 RAN F 1 6.750 -6.970 5.857 1.00 0.00 N -HETATM 665 C2 RAN F 1 7.443 -8.075 5.497 1.00 0.00 C -HETATM 666 H2 RAN F 1 7.097 -8.657 4.650 1.00 0.00 H -HETATM 667 N3 RAN F 1 8.449 -8.638 6.078 1.00 0.00 N -HETATM 668 C4 RAN F 1 8.853 -7.973 7.253 1.00 0.00 C -HETATM 669 C3' RAN F 1 11.305 -11.543 9.110 1.00 0.00 C -HETATM 670 H3' RAN F 1 10.799 -12.236 9.820 1.00 0.00 H -HETATM 671 C2' RAN F 1 10.670 -10.158 9.436 1.00 0.00 C -HETATM 672 H2'1 RAN F 1 9.616 -10.357 9.617 1.00 0.00 H -HETATM 673 O2' RAN F 1 11.260 -9.499 10.610 1.00 0.00 O -HETATM 674 HO'2 RAN F 1 10.980 -8.573 10.611 1.00 0.00 H -HETATM 675 O3' RAN F 1 12.719 -11.618 9.162 1.00 0.00 O -HETATM 676 H3T RAN F 1 13.027 -12.469 9.284 1.00 0.00 H +HETATM 645 H5T RAN F 1 7.247 10.505 11.507 1.00 0.00 H +HETATM 646 O5' RAN F 1 7.333 10.929 10.635 1.00 0.00 O +HETATM 647 C5' RAN F 1 7.378 10.127 9.452 1.00 0.00 C +HETATM 648 H5'1 RAN F 1 7.848 10.704 8.637 1.00 0.00 H +HETATM 649 H5'2 RAN F 1 6.332 9.947 9.118 1.00 0.00 H +HETATM 650 C4' RAN F 1 8.229 8.860 9.556 1.00 0.00 C +HETATM 651 H4' RAN F 1 8.769 8.947 10.540 1.00 0.00 H +HETATM 652 O4' RAN F 1 7.580 7.648 9.472 1.00 0.00 O +HETATM 653 C1' RAN F 1 8.331 6.745 8.694 1.00 0.00 C +HETATM 654 H1' RAN F 1 8.430 5.843 9.311 1.00 0.00 H +HETATM 655 N9 RAN F 1 7.610 6.361 7.416 1.00 0.00 N +HETATM 656 C8 RAN F 1 7.619 7.016 6.162 1.00 0.00 C +HETATM 657 H8 RAN F 1 7.933 8.015 6.080 1.00 0.00 H +HETATM 658 N7 RAN F 1 7.324 6.277 5.117 1.00 0.00 N +HETATM 659 C5 RAN F 1 6.971 5.045 5.755 1.00 0.00 C +HETATM 660 C6 RAN F 1 6.466 3.830 5.247 1.00 0.00 C +HETATM 661 N6 RAN F 1 6.288 3.591 3.940 1.00 0.00 N +HETATM 662 H61 RAN F 1 6.085 2.657 3.724 1.00 0.00 H +HETATM 663 H62 RAN F 1 6.474 4.225 3.146 1.00 0.00 H +HETATM 664 N1 RAN F 1 6.173 2.800 5.971 1.00 0.00 N +HETATM 665 C2 RAN F 1 6.470 2.950 7.272 1.00 0.00 C +HETATM 666 H2 RAN F 1 6.410 2.067 7.912 1.00 0.00 H +HETATM 667 N3 RAN F 1 6.904 3.977 7.925 1.00 0.00 N +HETATM 668 C4 RAN F 1 7.090 5.062 7.142 1.00 0.00 C +HETATM 669 C3' RAN F 1 9.260 8.877 8.450 1.00 0.00 C +HETATM 670 H3' RAN F 1 8.739 9.071 7.515 1.00 0.00 H +HETATM 671 C2' RAN F 1 9.640 7.434 8.440 1.00 0.00 C +HETATM 672 H2'1 RAN F 1 10.079 7.057 7.525 1.00 0.00 H +HETATM 673 O2' RAN F 1 10.538 7.031 9.431 1.00 0.00 O +HETATM 674 HO'2 RAN F 1 10.982 6.207 9.134 1.00 0.00 H +HETATM 675 O3' RAN F 1 10.279 9.856 8.501 1.00 0.00 O +HETATM 676 H3T RAN F 1 11.007 9.601 7.946 1.00 0.00 H TER 677 RAN F 1 -HETATM 678 H5T RCN G 1 7.755 12.361 14.428 1.00 0.00 H -HETATM 679 O5' RCN G 1 7.645 11.448 14.556 1.00 0.00 O -HETATM 680 C5' RCN G 1 8.255 10.826 13.387 1.00 0.00 C -HETATM 681 H5'1 RCN G 1 9.156 11.353 13.019 1.00 0.00 H -HETATM 682 H5'2 RCN G 1 7.490 10.925 12.551 1.00 0.00 H -HETATM 683 C4' RCN G 1 8.522 9.380 13.643 1.00 0.00 C -HETATM 684 H4' RCN G 1 7.999 9.161 14.501 1.00 0.00 H -HETATM 685 O4' RCN G 1 7.952 8.608 12.569 1.00 0.00 O -HETATM 686 C1' RCN G 1 8.758 7.452 12.322 1.00 0.00 C -HETATM 687 H1' RCN G 1 8.105 6.635 12.596 1.00 0.00 H -HETATM 688 N1 RCN G 1 9.091 7.432 10.893 1.00 0.00 N -HETATM 689 C6 RCN G 1 8.688 6.356 10.127 1.00 0.00 C -HETATM 690 H6 RCN G 1 7.936 5.653 10.519 1.00 0.00 H -HETATM 691 C5 RCN G 1 9.134 6.159 8.827 1.00 0.00 C -HETATM 692 H5 RCN G 1 8.829 5.301 8.371 1.00 0.00 H -HETATM 693 C4 RCN G 1 9.791 7.246 8.225 1.00 0.00 C -HETATM 694 N4 RCN G 1 10.374 7.065 7.093 1.00 0.00 N -HETATM 695 H41 RCN G 1 10.785 7.817 6.518 1.00 0.00 H -HETATM 696 H42 RCN G 1 10.316 6.168 6.639 1.00 0.00 H -HETATM 697 N3 RCN G 1 10.083 8.376 8.851 1.00 0.00 N -HETATM 698 C2 RCN G 1 9.771 8.478 10.167 1.00 0.00 C -HETATM 699 O2 RCN G 1 10.186 9.513 10.739 1.00 0.00 O -HETATM 700 C3' RCN G 1 10.044 9.023 13.798 1.00 0.00 C -HETATM 701 H3' RCN G 1 10.658 9.588 13.039 1.00 0.00 H -HETATM 702 C2' RCN G 1 9.935 7.538 13.266 1.00 0.00 C -HETATM 703 H2'1 RCN G 1 10.804 7.114 12.781 1.00 0.00 H -HETATM 704 O2' RCN G 1 9.728 6.650 14.409 1.00 0.00 O -HETATM 705 HO'2 RCN G 1 10.564 6.330 14.603 1.00 0.00 H -HETATM 706 O3' RCN G 1 10.621 9.282 15.162 1.00 0.00 O -HETATM 707 H3T RCN G 1 10.924 10.225 15.192 1.00 0.00 H +HETATM 678 H5T RCN G 1 0.155 -16.466 8.480 1.00 0.00 H +HETATM 679 O5' RCN G 1 0.953 -16.926 8.198 1.00 0.00 O +HETATM 680 C5' RCN G 1 1.695 -16.180 7.276 1.00 0.00 C +HETATM 681 H5'1 RCN G 1 1.899 -15.118 7.566 1.00 0.00 H +HETATM 682 H5'2 RCN G 1 1.029 -16.073 6.392 1.00 0.00 H +HETATM 683 C4' RCN G 1 2.950 -16.915 6.761 1.00 0.00 C +HETATM 684 H4' RCN G 1 2.608 -17.863 6.594 1.00 0.00 H +HETATM 685 O4' RCN G 1 3.287 -16.328 5.522 1.00 0.00 O +HETATM 686 C1' RCN G 1 4.721 -16.204 5.384 1.00 0.00 C +HETATM 687 H1' RCN G 1 5.187 -17.164 4.985 1.00 0.00 H +HETATM 688 N1 RCN G 1 5.067 -15.065 4.431 1.00 0.00 N +HETATM 689 C6 RCN G 1 4.707 -13.754 4.554 1.00 0.00 C +HETATM 690 H6 RCN G 1 4.004 -13.578 5.355 1.00 0.00 H +HETATM 691 C5 RCN G 1 5.024 -12.848 3.581 1.00 0.00 C +HETATM 692 H5 RCN G 1 4.674 -11.844 3.657 1.00 0.00 H +HETATM 693 C4 RCN G 1 5.801 -13.250 2.459 1.00 0.00 C +HETATM 694 N4 RCN G 1 6.101 -12.294 1.645 1.00 0.00 N +HETATM 695 H41 RCN G 1 6.526 -12.425 0.782 1.00 0.00 H +HETATM 696 H42 RCN G 1 5.716 -11.452 1.822 1.00 0.00 H +HETATM 697 N3 RCN G 1 6.090 -14.521 2.306 1.00 0.00 N +HETATM 698 C2 RCN G 1 5.787 -15.403 3.279 1.00 0.00 C +HETATM 699 O2 RCN G 1 6.078 -16.537 3.020 1.00 0.00 O +HETATM 700 C3' RCN G 1 4.249 -17.002 7.606 1.00 0.00 C +HETATM 701 H3' RCN G 1 4.102 -16.687 8.633 1.00 0.00 H +HETATM 702 C2' RCN G 1 5.201 -16.085 6.874 1.00 0.00 C +HETATM 703 H2'1 RCN G 1 4.894 -15.140 7.342 1.00 0.00 H +HETATM 704 O2' RCN G 1 6.523 -16.301 7.172 1.00 0.00 O +HETATM 705 HO'2 RCN G 1 6.736 -15.678 7.844 1.00 0.00 H +HETATM 706 O3' RCN G 1 4.606 -18.414 7.564 1.00 0.00 O +HETATM 707 H3T RCN G 1 4.463 -18.823 8.444 1.00 0.00 H TER 708 RCN G 1 -HETATM 709 H5T RGN H 1 10.065 -12.766 -9.591 1.00 0.00 H -HETATM 710 O5' RGN H 1 10.260 -13.138 -8.741 1.00 0.00 O -HETATM 711 C5' RGN H 1 9.545 -12.528 -7.789 1.00 0.00 C -HETATM 712 H5'1 RGN H 1 8.482 -12.660 -8.013 1.00 0.00 H -HETATM 713 H5'2 RGN H 1 9.718 -11.473 -7.676 1.00 0.00 H -HETATM 714 C4' RGN H 1 9.865 -13.062 -6.354 1.00 0.00 C -HETATM 715 H4' RGN H 1 10.845 -12.683 -6.091 1.00 0.00 H -HETATM 716 O4' RGN H 1 8.856 -12.604 -5.576 1.00 0.00 O -HETATM 717 C1' RGN H 1 8.425 -13.548 -4.649 1.00 0.00 C -HETATM 718 H1' RGN H 1 9.098 -13.668 -3.814 1.00 0.00 H -HETATM 719 N9 RGN H 1 6.939 -13.490 -4.289 1.00 0.00 N -HETATM 720 C8 RGN H 1 6.140 -14.550 -3.956 1.00 0.00 C -HETATM 721 H8 RGN H 1 6.586 -15.527 -4.024 1.00 0.00 H -HETATM 722 N7 RGN H 1 4.915 -14.208 -3.845 1.00 0.00 N -HETATM 723 C5 RGN H 1 4.888 -12.782 -3.872 1.00 0.00 C -HETATM 724 C6 RGN H 1 3.849 -11.816 -3.543 1.00 0.00 C -HETATM 725 O6 RGN H 1 2.698 -11.997 -3.106 1.00 0.00 O -HETATM 726 N1 RGN H 1 4.299 -10.548 -3.595 1.00 0.00 N -HETATM 727 H1 RGN H 1 3.735 -9.713 -3.444 1.00 0.00 H -HETATM 728 C2 RGN H 1 5.540 -10.167 -4.005 1.00 0.00 C -HETATM 729 N2 RGN H 1 5.654 -8.853 -4.131 1.00 0.00 N -HETATM 730 H21 RGN H 1 4.902 -8.167 -3.877 1.00 0.00 H -HETATM 731 H22 RGN H 1 6.442 -8.522 -4.576 1.00 0.00 H -HETATM 732 N3 RGN H 1 6.582 -10.943 -4.213 1.00 0.00 N -HETATM 733 C4 RGN H 1 6.167 -12.282 -4.175 1.00 0.00 C -HETATM 734 C3' RGN H 1 9.912 -14.601 -6.334 1.00 0.00 C -HETATM 735 H3' RGN H 1 9.668 -15.069 -7.245 1.00 0.00 H -HETATM 736 C2' RGN H 1 8.706 -14.855 -5.433 1.00 0.00 C -HETATM 737 H2'1 RGN H 1 7.912 -15.070 -6.114 1.00 0.00 H -HETATM 738 O2' RGN H 1 8.829 -15.939 -4.476 1.00 0.00 O -HETATM 739 HO'2 RGN H 1 7.893 -16.251 -4.396 1.00 0.00 H -HETATM 740 O3' RGN H 1 11.161 -15.075 -5.708 1.00 0.00 O -HETATM 741 H3T RGN H 1 11.245 -14.614 -4.850 1.00 0.00 H +HETATM 709 H5T RGN H 1 16.785 -6.190 -2.617 1.00 0.00 H +HETATM 710 O5' RGN H 1 17.104 -5.251 -2.669 1.00 0.00 O +HETATM 711 C5' RGN H 1 16.321 -4.336 -1.913 1.00 0.00 C +HETATM 712 H5'1 RGN H 1 16.748 -4.248 -0.899 1.00 0.00 H +HETATM 713 H5'2 RGN H 1 15.277 -4.682 -1.962 1.00 0.00 H +HETATM 714 C4' RGN H 1 16.537 -2.996 -2.623 1.00 0.00 C +HETATM 715 H4' RGN H 1 16.308 -3.197 -3.722 1.00 0.00 H +HETATM 716 O4' RGN H 1 15.703 -2.025 -1.992 1.00 0.00 O +HETATM 717 C1' RGN H 1 16.420 -0.790 -1.763 1.00 0.00 C +HETATM 718 H1' RGN H 1 16.511 -0.154 -2.694 1.00 0.00 H +HETATM 719 N9 RGN H 1 15.823 0.059 -0.689 1.00 0.00 N +HETATM 720 C8 RGN H 1 16.456 0.794 0.293 1.00 0.00 C +HETATM 721 H8 RGN H 1 17.495 0.615 0.623 1.00 0.00 H +HETATM 722 N7 RGN H 1 15.651 1.556 1.018 1.00 0.00 N +HETATM 723 C5 RGN H 1 14.397 1.363 0.421 1.00 0.00 C +HETATM 724 C6 RGN H 1 13.195 2.129 0.611 1.00 0.00 C +HETATM 725 O6 RGN H 1 12.999 3.063 1.343 1.00 0.00 O +HETATM 726 N1 RGN H 1 12.190 1.816 -0.277 1.00 0.00 N +HETATM 727 H1 RGN H 1 11.315 2.294 -0.099 1.00 0.00 H +HETATM 728 C2 RGN H 1 12.399 0.914 -1.265 1.00 0.00 C +HETATM 729 N2 RGN H 1 11.331 0.679 -1.924 1.00 0.00 N +HETATM 730 H21 RGN H 1 10.550 1.387 -1.999 1.00 0.00 H +HETATM 731 H22 RGN H 1 11.365 -0.205 -2.497 1.00 0.00 H +HETATM 732 N3 RGN H 1 13.480 0.177 -1.485 1.00 0.00 N +HETATM 733 C4 RGN H 1 14.488 0.434 -0.621 1.00 0.00 C +HETATM 734 C3' RGN H 1 17.944 -2.401 -2.459 1.00 0.00 C +HETATM 735 H3' RGN H 1 18.680 -3.133 -2.145 1.00 0.00 H +HETATM 736 C2' RGN H 1 17.796 -1.340 -1.362 1.00 0.00 C +HETATM 737 H2'1 RGN H 1 17.687 -1.846 -0.424 1.00 0.00 H +HETATM 738 O2' RGN H 1 18.879 -0.374 -1.308 1.00 0.00 O +HETATM 739 HO'2 RGN H 1 18.793 0.159 -0.503 1.00 0.00 H +HETATM 740 O3' RGN H 1 18.306 -1.843 -3.764 1.00 0.00 O +HETATM 741 H3T RGN H 1 18.735 -0.981 -3.543 1.00 0.00 H TER 742 RGN H 1 -HETATM 743 H5T RUN I 1 15.643 7.000 -10.289 1.00 0.00 H -HETATM 744 O5' RUN I 1 15.897 6.570 -9.514 1.00 0.00 O -HETATM 745 C5' RUN I 1 14.845 5.676 -9.164 1.00 0.00 C -HETATM 746 H5'1 RUN I 1 14.899 4.783 -9.851 1.00 0.00 H -HETATM 747 H5'2 RUN I 1 13.917 6.266 -9.307 1.00 0.00 H -HETATM 748 C4' RUN I 1 15.030 5.213 -7.715 1.00 0.00 C -HETATM 749 H4' RUN I 1 15.535 5.962 -7.140 1.00 0.00 H -HETATM 750 O4' RUN I 1 13.793 4.833 -7.175 1.00 0.00 O -HETATM 751 C1' RUN I 1 14.101 4.187 -5.906 1.00 0.00 C -HETATM 752 H1' RUN I 1 14.233 4.913 -5.123 1.00 0.00 H -HETATM 753 N1 RUN I 1 13.232 3.078 -5.427 1.00 0.00 N -HETATM 754 C6 RUN I 1 12.844 3.113 -4.103 1.00 0.00 C -HETATM 755 H6 RUN I 1 13.159 3.976 -3.551 1.00 0.00 H -HETATM 756 C5 RUN I 1 12.253 2.039 -3.508 1.00 0.00 C -HETATM 757 H5 RUN I 1 12.164 1.976 -2.425 1.00 0.00 H -HETATM 758 C4 RUN I 1 11.941 0.798 -4.254 1.00 0.00 C -HETATM 759 O4 RUN I 1 11.765 -0.344 -3.801 1.00 0.00 O -HETATM 760 N3 RUN I 1 12.277 0.887 -5.613 1.00 0.00 N -HETATM 761 H3 RUN I 1 11.859 0.131 -6.178 1.00 0.00 H -HETATM 762 C2 RUN I 1 12.932 1.942 -6.219 1.00 0.00 C -HETATM 763 O2 RUN I 1 13.227 1.830 -7.395 1.00 0.00 O -HETATM 764 C3' RUN I 1 15.772 3.894 -7.528 1.00 0.00 C -HETATM 765 H3' RUN I 1 15.220 3.188 -8.138 1.00 0.00 H -HETATM 766 C2' RUN I 1 15.550 3.664 -6.028 1.00 0.00 C -HETATM 767 H2'1 RUN I 1 15.767 2.584 -6.005 1.00 0.00 H -HETATM 768 O2' RUN I 1 16.515 4.435 -5.311 1.00 0.00 O -HETATM 769 HO'2 RUN I 1 16.195 4.455 -4.381 1.00 0.00 H -HETATM 770 O3' RUN I 1 17.138 3.783 -8.003 1.00 0.00 O -HETATM 771 H3T RUN I 1 17.137 2.962 -8.486 1.00 0.00 H +HETATM 743 H5T RUN I 1 15.404 0.603 8.813 1.00 0.00 H +HETATM 744 O5' RUN I 1 14.872 -0.203 8.581 1.00 0.00 O +HETATM 745 C5' RUN I 1 14.240 -0.116 7.255 1.00 0.00 C +HETATM 746 H5'1 RUN I 1 15.039 -0.179 6.562 1.00 0.00 H +HETATM 747 H5'2 RUN I 1 13.888 0.871 7.102 1.00 0.00 H +HETATM 748 C4' RUN I 1 13.265 -1.210 6.783 1.00 0.00 C +HETATM 749 H4' RUN I 1 13.184 -1.955 7.624 1.00 0.00 H +HETATM 750 O4' RUN I 1 12.011 -0.640 6.503 1.00 0.00 O +HETATM 751 C1' RUN I 1 11.266 -1.353 5.515 1.00 0.00 C +HETATM 752 H1' RUN I 1 10.428 -1.905 5.970 1.00 0.00 H +HETATM 753 N1 RUN I 1 10.853 -0.498 4.317 1.00 0.00 N +HETATM 754 C6 RUN I 1 9.679 -0.850 3.741 1.00 0.00 C +HETATM 755 H6 RUN I 1 9.030 -1.566 4.170 1.00 0.00 H +HETATM 756 C5 RUN I 1 9.221 -0.125 2.663 1.00 0.00 C +HETATM 757 H5 RUN I 1 8.277 -0.350 2.151 1.00 0.00 H +HETATM 758 C4 RUN I 1 9.972 1.003 2.116 1.00 0.00 C +HETATM 759 O4 RUN I 1 9.589 1.679 1.155 1.00 0.00 O +HETATM 760 N3 RUN I 1 11.081 1.345 2.781 1.00 0.00 N +HETATM 761 H3 RUN I 1 11.576 2.126 2.390 1.00 0.00 H +HETATM 762 C2 RUN I 1 11.647 0.591 3.848 1.00 0.00 C +HETATM 763 O2 RUN I 1 12.729 0.953 4.311 1.00 0.00 O +HETATM 764 C3' RUN I 1 13.707 -1.764 5.384 1.00 0.00 C +HETATM 765 H3' RUN I 1 13.907 -0.897 4.771 1.00 0.00 H +HETATM 766 C2' RUN I 1 12.346 -2.298 4.991 1.00 0.00 C +HETATM 767 H2'1 RUN I 1 12.234 -2.336 3.885 1.00 0.00 H +HETATM 768 O2' RUN I 1 12.083 -3.624 5.408 1.00 0.00 O +HETATM 769 HO'2 RUN I 1 11.879 -4.157 4.627 1.00 0.00 H +HETATM 770 O3' RUN I 1 14.860 -2.664 5.227 1.00 0.00 O +HETATM 771 H3T RUN I 1 14.960 -2.667 4.274 1.00 0.00 H TER 772 RUN I 1 ENDMDL CONECT 1 2 diff --git a/amber/test/generate_cases.py b/amber/test/generate_cases.py index 60363146..39cce64c 100755 --- a/amber/test/generate_cases.py +++ b/amber/test/generate_cases.py @@ -8,6 +8,7 @@ with the final force fields used for running the test case. """ +import csv import json import numpy import openmm.app @@ -36,7 +37,9 @@ class FF: DNA_OL15 = (["leaprc.DNA.OL15"], ["DNA.OL15.xml"]) DNA_OL21 = (["leaprc.DNA.OL21"], ["DNA.OL21.xml"]) LIPID_17 = (["oldff/leaprc.lipid17"], ["lipid17.xml"]) + LIPID_17_MERGED = (["oldff/leaprc.lipid17"], ["lipid17_merged.xml"]) LIPID_21 = (["leaprc.lipid21"], ["lipid21.xml"]) + LIPID_21_MERGED = (["leaprc.lipid21"], ["lipid21_merged.xml"]) MULTI_AM1 = (["leaprc.ffAM1"], ["ffAM1.xml"]) MULTI_FF03 = (["oldff/leaprc.ff03"], ["ff03.xml"]) MULTI_FF10 = (["oldff/leaprc.ff10"], ["ff10.xml"]) @@ -139,10 +142,10 @@ def exclude(ff_list, *ff_exclude): FF.SOLVENT_TIP4PFB_IOD, ] for index, ions in enumerate([ - ('AL', 'BA', 'Be', 'BR', 'CA', 'CD', 'CL', 'CO', 'CS', 'Dy', 'Er'), - ('F', 'GD3', 'Hf', 'HG', 'IN', 'IOD', 'K', 'LA', 'LI', 'LU', 'MG'), - ('MN', 'NA', 'Nd', 'NI', 'PB', 'PD', 'PR', 'PT', 'Pu', 'Ra', 'RB'), - ('Sn', 'SR', 'TB', 'Th', 'Tm', 'U4+', 'V2+', 'Y', 'YB2', 'ZN', 'Zr'), + ("AL", "BA", "Be", "BR", "CA", "CD", "CL", "CO", "CS", "Dy", "Er"), + ("F", "GD3", "Hf", "HG", "IN", "IOD", "K", "LA", "LI", "LU", "MG"), + ("MN", "NA", "Nd", "NI", "PB", "PD", "PR", "PT", "Pu", "Ra", "RB"), + ("Sn", "SR", "TB", "Th", "Tm", "U4+", "V2+", "Y", "YB2", "ZN", "Zr"), ]): create_case( [(name,) for name in ions], @@ -375,8 +378,75 @@ def exclude(ff_list, *ff_exclude): ["set chain_1 tail null", "test_case = sequence { $chains }"], [FF.LIPID_21], get_test_name("lipid.06"), ) + # Lipids in merged (CHARMM-style) topology format. + charmm_lipid_data = load_charmm_lipid_data() + for index, residues in enumerate([ + ("CHL1", "DAPA", "DAPC", "DAPE", "DAPG", "DAPS"), + ("DLPA", "DLPC", "DLPE", "DLPG", "DLPS", "DMPA"), + ("DMPC", "DMPE", "DMPG", "DMPS", "DOPA", "DOPC"), + ("DOPE", "DOPG", "DOPS", "DPPA", "DPPC", "DPPE"), + ("DPPG", "DPPS", "DSPA", "DSPC", "DSPE", "DSPG"), + ("DSPS", "POPA", "POPC", "POPE", "POPG", "POPS"), + ("SDPA", "SDPC", "SDPE", "SDPG", "SDPS"), + ]): + create_case( + [charmm_lipid_data[residue] for residue in residues], + [f"set chain_{index + 1} tail null" for index in range(len(residues) - 1)] + ["test_case = sequence { $chains }"], + [FF.LIPID_17_MERGED, FF.LIPID_21_MERGED], get_test_name(f"lipid.{index + 7:02}"), charmm_lipid_data=charmm_lipid_data, charmm_lipids=residues, + ) -def create_case(chains, leap_commands, force_field_list, output_prefix, *, residue_name_replacements=None, element_list=None, template_list=None, skip_list=None, soften=False): +def load_charmm_lipid_data(): + """ + Loads charmmlipid2amber.csv. + """ + + lipid_data = {} + with open(os.path.join(os.environ.get("AMBERHOME", "."), "dat", "charmmlipid2amber", "charmmlipid2amber.csv"), newline="") as csv_file: + csv_file.readline() + csv_file.readline() + csv_reader = csv.reader(csv_file) + for charmm_residue, _, charmm_name, amber_name, _, _ in csv_reader: + _, charmm_residue_name = charmm_name.strip().split() + _, amber_residue_name = amber_name.strip().split() + if charmm_residue != charmm_residue_name: + raise ValueError(charmm_residue) + residue_data = lipid_data.setdefault(charmm_residue_name, []) + if not residue_data or residue_data[-1] != amber_residue_name: + residue_data.append(amber_residue_name) + return lipid_data + +def patch_charmm_lipid_topology(topology, charmm_lipid_data, charmm_lipids): + """ + Converts a topology with Amber-style lipid residues into one with CHARMM- + style lipid residues. + """ + + old_residues = list(topology.residues()) + old_residue_index = 0 + new_topology = openmm.app.Topology() + new_atoms = [] + + for residue in charmm_lipids: + new_chain = new_topology.addChain() + new_residue = new_topology.addResidue(residue, new_chain) + atom_index = 0 + for amber_residue in charmm_lipid_data[residue]: + old_residue = old_residues[old_residue_index] + old_residue_index += 1 + if old_residue.name != amber_residue: + raise ValueError(old_residue.name) + for old_atom in old_residue.atoms(): + new_atom = new_topology.addAtom(f"X{atom_index:03}", old_atom.element, new_residue) + new_atoms.append(new_atom) + atom_index += 1 + for bond in topology.bonds(): + new_topology.addBond(new_atoms[bond.atom1.index], new_atoms[bond.atom2.index]) + + return new_topology + +def create_case(chains, leap_commands, force_field_list, output_prefix, *, + residue_name_replacements=None, element_list=None, template_list=None, + skip_list=None, soften=False, charmm_lipid_data=None, charmm_lipids=None): """ Creates a test case. The LEaP commands should create an object test_case containing the topology for the test case from chains chain_1, chain_2, etc. @@ -411,6 +481,12 @@ def create_case(chains, leap_commands, force_field_list, output_prefix, *, resid atom.element = openmm.app.element.get_by_symbol(element) if element is not None else None positions = numpy.array([position.value_in_unit(openmm.unit.angstrom) for position in pdb.positions]) + # If this PDB was generated using LEaP with Amber-style lipid topologies, + # and we are testing CHARMM-style lipid topologies, patch up the topology + # read from the PDB. + if charmm_lipids is not None: + pdb.topology = patch_charmm_lipid_topology(pdb.topology, charmm_lipid_data, charmm_lipids) + # We may have to patch up the PDB topology based on the prmtop if # non-standard residues were involved. Find the bonds in the PDB and the # prmtop. diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py index 25d0db12..16298b80 100755 --- a/amber/test/test_amber.py +++ b/amber/test/test_amber.py @@ -27,6 +27,10 @@ DEFAULT_RELATIVE_TOLERANCE = 2e-4 DEFAULT_OPENMM_PLATFORM = "Reference" +# Tolerance for "other" energy (should be zero, within Amber's energy printout +# precision of 1e-4 kcal/mol times the number of terms rounded). +OTHER_TOLERANCE = 5e-4 * openmm.unit.kilocalorie_per_mole + MINIMUM_CUTOFF = 10.0 # Å SYSTEM_OPTIONS = dict(rigidWater=False, removeCMMotion=False, nonbondedMethod=openmm.app.NoCutoff) @@ -43,6 +47,7 @@ class ForceGroup(enum.Enum): TORSIONS = 3 CMAP = 4 NONBONDED = 5 + OTHER = 6 # For each force group, the Amber labels and the OpenMM force types. FORCE_GROUP_DATA = { @@ -300,16 +305,15 @@ def run_test(self, test_label, leap_path, pdb_file, ffxml_list, template_list, s # Print results for energies. print(f" {'Energy error':20} {'|ΔE| (kcal/mol)':20} {'Relative':12}") - for force_group in (None, *ForceGroup): - force_group_name = "TOTAL" if force_group is None else force_group.name - if skip_list is not None and force_group_name in skip_list: + for force_group in ForceGroup: + if skip_list is not None and force_group.name in skip_list: continue difference_data = [] for result_1, result_2 in zip(results_1, results_2): energy_1 = result_1[force_group] energy_2 = result_2[force_group] difference_data.append((energy_1, energy_2, *self._compare_energies(energy_1, energy_2))) - failure_count += self._format_energy_difference_data("TOTAL" if force_group is None else force_group.name, difference_data) + failure_count += self._format_energy_difference_data(force_group.name, difference_data) print() return failure_count @@ -384,14 +388,15 @@ def get_sander_energies(self, temp_dir, coordinates_list, dump_prefix): result = {} for force_group in ForceGroup: + if force_group is ForceGroup.OTHER: + continue result[force_group] = sum(energy_data.get(label, 0.0) for label in FORCE_GROUP_DATA[force_group][0]) * openmm.unit.kilocalorie_per_mole - result[None] = energy_data["EPtot"] * openmm.unit.kilocalorie_per_mole + result[ForceGroup.OTHER] = energy_data["EPtot"] * openmm.unit.kilocalorie_per_mole - sum((result[force_group] for force_group in ForceGroup if force_group is not ForceGroup.OTHER), start=0 * openmm.unit.kilocalorie_per_mole) # Do correction for Amber's value of the electric constant. electrostatic_energy = sum(energy_data.get(label, 0.0) for label in AMBER_ELECTROSTATIC_GROUPS) * openmm.unit.kilocalorie_per_mole electrostatic_shift = electrostatic_energy * (AMBER_ELECTROSTATIC_SCALE - 1.0) result[ForceGroup.NONBONDED] += electrostatic_shift - result[None] += electrostatic_shift results.append(result) @@ -574,6 +579,8 @@ def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): # Set force groups of all forces in the System. for force_index, force in enumerate(system.getForces()): for force_group in ForceGroup: + if force_group is ForceGroup.OTHER: + continue if isinstance(force, FORCE_GROUP_DATA[force_group][1]): force.setForceGroup(force_group.value) break @@ -594,15 +601,17 @@ def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): result = {} - # Evaluate energies for the entire system. - state = context.getState(getEnergy=True) - result[None] = state.getPotentialEnergy() - # Evaluate energies for each force group. for force_group in ForceGroup: + if force_group is ForceGroup.OTHER: + continue state = context.getState(getEnergy=True, groups={force_group.value}) result[force_group] = state.getPotentialEnergy() + # Evaluate energies for the entire system. + state = context.getState(getEnergy=True) + result[ForceGroup.OTHER] = state.getPotentialEnergy() - sum((result[force_group] for force_group in ForceGroup if force_group is not ForceGroup.OTHER), start=0 * openmm.unit.kilocalorie_per_mole) + results.append(result) return results @@ -654,7 +663,7 @@ def _format_energy_difference_data(self, label, difference_data): energies_1, energies_2, absolute_differences, relative_differences = zip(*difference_data) failures = [ - absolute_difference > self.absolute_tolerance and relative_difference > self.relative_tolerance + absolute_difference > (OTHER_TOLERANCE if label == "OTHER" else self.absolute_tolerance) and relative_difference > self.relative_tolerance for absolute_difference, relative_difference in zip(absolute_differences, relative_differences) ] From 4166a6a63c982ad3b63627bf39050de7d7a3f05c Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 4 Sep 2025 13:04:42 -0700 Subject: [PATCH 08/11] Make impropers match for testing --- amber/test/test_amber.py | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/amber/test/test_amber.py b/amber/test/test_amber.py index 16298b80..930ab2c6 100755 --- a/amber/test/test_amber.py +++ b/amber/test/test_amber.py @@ -539,6 +539,8 @@ def get_impropers(torsion_force): impropers[improper_key] = (term_index, indices) return impropers + # Make sure that there are no serious discrepancies (central atom + # mismatch or wrong peripheral atoms altogether). ffxml_impropers = get_impropers(ffxml_torsion) prmtop_impropers = get_impropers(prmtop_torsion) ffxml_improper_keys = set(ffxml_impropers) @@ -546,11 +548,21 @@ def get_impropers(torsion_force): if ffxml_improper_keys - prmtop_improper_keys or prmtop_improper_keys - ffxml_improper_keys: raise ValueError("impropers do not match (worse than peripheral atoms out of order)") - different_impropers = {} + # Find the impropers whose orderings differ between LEaP and OpenMM. for improper_key, (ffxml_term_index, ffxml_improper) in ffxml_impropers.items(): prmtop_term_index, prmtop_improper = prmtop_impropers[improper_key] if min(ffxml_improper, ffxml_improper[::-1]) != min(prmtop_improper, prmtop_improper[::-1]): - different_impropers[improper_key] = (ffxml_term_index, prmtop_term_index, ffxml_improper, prmtop_improper) + *ffxml_indices, ffxml_periodicity, ffxml_phase, ffxml_force_constant = ffxml_torsion.getTorsionParameters(ffxml_term_index) + *prmtop_indices, prmtop_periodicity, prmtop_phase, prmtop_force_constant = prmtop_torsion.getTorsionParameters(prmtop_term_index) + if (tuple(ffxml_indices) != ffxml_improper or tuple(prmtop_indices) != prmtop_improper or ffxml_periodicity != prmtop_periodicity + or not numpy.isclose(ffxml_phase.value_in_unit(openmm.unit.radian), prmtop_phase.value_in_unit(openmm.unit.radian)) + or not numpy.isclose(ffxml_force_constant.value_in_unit(openmm.unit.kilojoule_per_mole), prmtop_force_constant.value_in_unit(openmm.unit.kilojoule_per_mole))): + raise ValueError("inconsistency in improper comparison") + ffxml_torsion.setTorsionParameters(ffxml_term_index, *prmtop_indices, ffxml_periodicity, ffxml_phase, ffxml_force_constant) + + # TODO: verify that the impropers we replaced with LEaP's impropers (to + # be bug-compatible with LEaP for the test) actually were the impropers + # that we wanted OpenMM to assign. def _evaluate_openmm(self, system, coordinates_list, dump_prefix, topology): """ From 09694e7fe00e1f549ab93074e955def8dabce5b1 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 4 Sep 2025 15:17:35 -0700 Subject: [PATCH 09/11] Patch for ff15ipq --- amber/test/README.md | 21 +++++++-------- .../parm15ipq_10.3.dat.patch | 26 +++++++++++++++++++ amber/test/generate_cases.py | 9 +++++++ 3 files changed, 45 insertions(+), 11 deletions(-) create mode 100644 amber/test/ambertools_patches/parm15ipq_10.3.dat.patch diff --git a/amber/test/README.md b/amber/test/README.md index dc5248ae..8310bcaf 100644 --- a/amber/test/README.md +++ b/amber/test/README.md @@ -46,7 +46,7 @@ that can be run with a number of force fields. Passing `cases/*` as the `test_path` argument to `test_amber.py` in your shell (*i.e.*, selecting all subdirectories) runs the full test suite. -## Limitations +## Limitations and notes * ff03ua (the Amber united-atom force field) is not currently covered by this test suite due to issues with running LEaP using this force field. @@ -66,16 +66,15 @@ subdirectories) runs the full test suite. * Because of the problems with the current conversion, there is no support for testing Ag+, Cu+, or Tl+, and some force fields are missing these ions. * Comprehensive testing of GLYCAM is not yet implemented. - -### Tests currently failing or incompletely implemented (TODO) - -* When we edit impropers to make Amber and OpenMM match, we need to make sure - that what OpenMM used matches what we want the documented behavior to be. -* Tests that need to be investigated - * Issues with proper dihedrals in some protein and nucleic acid force fields - * Issues with some phosphorylated residue angle potentials - * Some 4-site water models don't match exactly in sander for some reason - * Some ions have the wrong Lennard-Jones parameters and it's not clear why +* We need to check that the impropers in OpenMM are in the order that we want. +* The following tests currently fail: + * Due to force field errors: + * Proper dihedrals: If ParmEd finds a wildcarded proper dihedral term and a + non-wildcarded proper dihedral term, we need to add the wildcarded terms + to matching non-wildcarded entries in the FFXML so that OpenMM finds them! + * For unknown reasons: + * Angle potentials in some force fields for some phosphorylated residues + * 4-site water models (water.01, water.06, water.07) ## Information for test case developers diff --git a/amber/test/ambertools_patches/parm15ipq_10.3.dat.patch b/amber/test/ambertools_patches/parm15ipq_10.3.dat.patch new file mode 100644 index 00000000..1860f71e --- /dev/null +++ b/amber/test/ambertools_patches/parm15ipq_10.3.dat.patch @@ -0,0 +1,26 @@ +1035,1040c1035,1052 +< X -CC-NA-CR 1 6.54421 180.0 2.0 HID/HIP chi3, Fit by mdgx +< X -CC-NB-CR 1 8.53542 180.0 2.0 HIE chi3, Fit by mdgx +< X -CC-CV-H4 1 5.87192 180.0 2.0 HID side chain, Fit by mdgx +< X -CC-CW-H4 1 5.17993 180.0 2.0 HIE/HIP side chain, Fit by mdgx +< X -CC-CV-NB 1 9.07767 180.0 2.0 HID chi3(2), Fit by mdgx +< X -CC-CW-NA 1 5.23741 180.0 2.0 HIE/HIP chi3(2), Fit by mdgx +--- +> C8-CC-NA-CR 1 6.54421 180.0 2.0 HID/HIP chi3, Fit by mdgx +> CW-CC-NA-CR 1 6.54421 180.0 2.0 HID/HIP chi3, Fit by mdgx +> TA-CC-NA-CR 1 6.54421 180.0 2.0 HID/HIP chi3, Fit by mdgx +> CV-CC-NA-CR 1 6.54421 180.0 2.0 HID/HIP chi3, Fit by mdgx +> TA-CC-NB-CR 1 8.53542 180.0 2.0 HIE chi3, Fit by mdgx +> CW-CC-NB-CR 1 8.53542 180.0 2.0 HIE chi3, Fit by mdgx +> NA-CC-CV-H4 1 5.87192 180.0 2.0 HID side chain, Fit by mdgx +> TA-CC-CV-H4 1 5.87192 180.0 2.0 HID side chain, Fit by mdgx +> NB-CC-CW-H4 1 5.17993 180.0 2.0 HIE/HIP side chain, Fit by mdgx +> TA-CC-CW-H4 1 5.17993 180.0 2.0 HIE/HIP side chain, Fit by mdgx +> NA-CC-CW-H4 1 5.17993 180.0 2.0 HIE/HIP side chain, Fit by mdgx +> C8-CC-CW-H4 1 5.17993 180.0 2.0 HIE/HIP side chain, Fit by mdgx +> NA-CC-CV-NB 1 9.07767 180.0 2.0 HID chi3(2), Fit by mdgx +> TA-CC-CV-NB 1 9.07767 180.0 2.0 HID chi3(2), Fit by mdgx +> NB-CC-CW-NA 1 5.23741 180.0 2.0 HIE/HIP chi3(2), Fit by mdgx +> TA-CC-CW-NA 1 5.23741 180.0 2.0 HIE/HIP chi3(2), Fit by mdgx +> NA-CC-CW-NA 1 5.23741 180.0 2.0 HIE/HIP chi3(2), Fit by mdgx +> C8-CC-CW-NA 1 5.23741 180.0 2.0 HIE/HIP chi3(2), Fit by mdgx diff --git a/amber/test/generate_cases.py b/amber/test/generate_cases.py index 39cce64c..a9cf76db 100755 --- a/amber/test/generate_cases.py +++ b/amber/test/generate_cases.py @@ -683,6 +683,15 @@ def run_leap(temp_dir): Calls LEaP on a LEaP input file created by `create_leap_input()`. """ + # Write patched input files into the temporary directory. These are various + # files distributed with AmberTools that need to be changed to work around + # LEaP bugs. Since there are few of them, these are hard-coded for now. + + # See https://github.com/openmm/openmmforcefields/issues/44#issuecomment-343880821 + input_file = os.path.join(os.environ.get("AMBERHOME", "."), "dat", "leap", "parm", "parm15ipq_10.3.dat") + patch_file = os.path.join("ambertools_patches/parm15ipq_10.3.dat.patch") + subprocess.run(["patch", "-o", os.path.join(temp_dir, "parm15ipq_10.3.dat"), input_file, patch_file], check=True, capture_output=True) + print(" Running LEaP...") result = subprocess.run(["tleap", "-f", "test.leap"], cwd=temp_dir, capture_output=True) stdout = result.stdout.decode() From c3a7103937a95f30026c7d0804eb61915a15397c Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 5 Sep 2025 14:05:45 -0700 Subject: [PATCH 10/11] Fix for phosphorylated histidine angle potentials --- amber/biopolymer.yaml | 3 +- amber/test/cases/ions.01/test.pdb | 2 +- amber/test/cases/ions.02/test.pdb | 2 +- amber/test/cases/ions.03/test.pdb | 2 +- amber/test/cases/ions.04/test.pdb | 2 +- amber/test/cases/ions.05/test.pdb | 2 +- amber/test/cases/lipid.01/test.pdb | 2 +- amber/test/cases/lipid.02/test.pdb | 2 +- amber/test/cases/lipid.03/test.pdb | 2 +- amber/test/cases/lipid.04/test.pdb | 2 +- amber/test/cases/lipid.05/test.pdb | 2 +- amber/test/cases/lipid.06/test.pdb | 2 +- amber/test/cases/lipid.07/test.pdb | 2 +- amber/test/cases/lipid.08/test.pdb | 2 +- amber/test/cases/lipid.09/test.pdb | 2 +- amber/test/cases/lipid.10/test.pdb | 2 +- amber/test/cases/lipid.11/test.pdb | 2 +- amber/test/cases/lipid.12/test.pdb | 2 +- amber/test/cases/lipid.13/test.pdb | 2 +- amber/test/cases/nucleic.01/test.pdb | 2 +- amber/test/cases/nucleic.02/test.pdb | 2 +- amber/test/cases/nucleic.03/test.pdb | 2 +- amber/test/cases/nucleic.04/test.pdb | 2 +- amber/test/cases/protein.01/test.pdb | 2 +- amber/test/cases/protein.02/test.pdb | 2 +- amber/test/cases/protein.03/test.pdb | 2 +- amber/test/cases/protein.04/test.pdb | 2 +- amber/test/cases/protein.05/test.pdb | 2 +- amber/test/cases/protein.06/test.pdb | 2 +- amber/test/cases/protein.07/test.pdb | 2 +- amber/test/cases/protein.08/test.pdb | 2 +- amber/test/cases/protein.09/test.pdb | 2 +- amber/test/cases/protein.10/test.pdb | 2 +- amber/test/cases/protein.11/test.pdb | 2 +- amber/test/cases/protein.12/test.pdb | 2 +- amber/test/cases/protein.13/test.pdb | 2 +- amber/test/cases/protein.14/test.pdb | 2 +- amber/test/cases/protein.15/test.pdb | 2 +- amber/test/cases/protein.16/test.pdb | 1722 ++++++++++---------- amber/test/cases/protein.17/test.pdb | 2162 +++++++++++++------------- amber/test/cases/water.01/test.pdb | 2 +- amber/test/cases/water.02/test.pdb | 2 +- amber/test/cases/water.03/test.pdb | 2 +- amber/test/cases/water.04/test.pdb | 2 +- amber/test/cases/water.05/test.pdb | 2 +- amber/test/cases/water.06/test.pdb | 2 +- amber/test/cases/water.07/test.pdb | 2 +- 47 files changed, 1988 insertions(+), 1987 deletions(-) diff --git a/amber/biopolymer.yaml b/amber/biopolymer.yaml index ab62d94d..fd81c51d 100644 --- a/amber/biopolymer.yaml +++ b/amber/biopolymer.yaml @@ -120,7 +120,7 @@ CMAPFRCMOD: files/ff19SB/frcmod.ff19SB_only_cmap Prefix: protein Options: - keep_types: ["P"] + keep_types: ["P", "OP"] override_level: HYP: 2 CHYP: 2 @@ -336,6 +336,7 @@ override_level: HYP: 2 CHYP: 2 + keep_types: ["OP"] Reference: - >- Maier, J.A., Martinez, C., Kasavajhala, K., Wickstrom, L., Hauser, K.E., and Simmerling, C. (2015). diff --git a/amber/test/cases/ions.01/test.pdb b/amber/test/cases/ions.01/test.pdb index 2634425d..2d58ae74 100644 --- a/amber/test/cases/ions.01/test.pdb +++ b/amber/test/cases/ions.01/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 AL AL A 1 -2.653 2.338 3.756 1.00 0.00 Al TER 2 AL A 1 diff --git a/amber/test/cases/ions.02/test.pdb b/amber/test/cases/ions.02/test.pdb index 5cc46f1f..d6fcdd74 100644 --- a/amber/test/cases/ions.02/test.pdb +++ b/amber/test/cases/ions.02/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 F F A 1 -4.136 2.464 -2.924 1.00 0.00 F TER 2 F A 1 diff --git a/amber/test/cases/ions.03/test.pdb b/amber/test/cases/ions.03/test.pdb index 3849090b..726c8c97 100644 --- a/amber/test/cases/ions.03/test.pdb +++ b/amber/test/cases/ions.03/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 MN MN A 1 -5.546 -0.332 -2.698 1.00 0.00 Mn TER 2 MN A 1 diff --git a/amber/test/cases/ions.04/test.pdb b/amber/test/cases/ions.04/test.pdb index e5a74a3f..b711db22 100644 --- a/amber/test/cases/ions.04/test.pdb +++ b/amber/test/cases/ions.04/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 Sn Sn A 1 -4.512 -0.733 2.713 1.00 0.00 Sn TER 2 Sn A 1 diff --git a/amber/test/cases/ions.05/test.pdb b/amber/test/cases/ions.05/test.pdb index a04508b1..370e2cf3 100644 --- a/amber/test/cases/ions.05/test.pdb +++ b/amber/test/cases/ions.05/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 Ag Ag A 1 -5.506 -1.596 -0.914 1.00 0.00 Ag TER 2 Ag A 1 diff --git a/amber/test/cases/lipid.01/test.pdb b/amber/test/cases/lipid.01/test.pdb index d2e86fdf..42dc40f3 100644 --- a/amber/test/cases/lipid.01/test.pdb +++ b/amber/test/cases/lipid.01/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 C1 CHL A 1 1.744 1.424 -3.507 1.00 0.00 C HETATM 2 H11 CHL A 1 0.931 1.097 -4.123 1.00 0.00 H diff --git a/amber/test/cases/lipid.02/test.pdb b/amber/test/cases/lipid.02/test.pdb index 1f284300..275af5aa 100644 --- a/amber/test/cases/lipid.02/test.pdb +++ b/amber/test/cases/lipid.02/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H12T LAL A 1 3.644 6.682 -0.190 1.00 0.00 H HETATM 2 C112 LAL A 1 2.726 6.645 0.404 1.00 0.00 C diff --git a/amber/test/cases/lipid.03/test.pdb b/amber/test/cases/lipid.03/test.pdb index e2f9c1c2..520deefc 100644 --- a/amber/test/cases/lipid.03/test.pdb +++ b/amber/test/cases/lipid.03/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 C12 OL A 1 -4.041 2.954 1.179 1.00 0.00 C HETATM 2 H2R OL A 1 -3.325 3.493 0.693 1.00 0.00 H diff --git a/amber/test/cases/lipid.04/test.pdb b/amber/test/cases/lipid.04/test.pdb index f6aa662d..2d7aba38 100644 --- a/amber/test/cases/lipid.04/test.pdb +++ b/amber/test/cases/lipid.04/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H14T MY A 1 -1.754 1.824 0.751 1.00 0.00 H HETATM 2 C114 MY A 1 -1.736 1.031 0.043 1.00 0.00 C diff --git a/amber/test/cases/lipid.05/test.pdb b/amber/test/cases/lipid.05/test.pdb index 521e6f70..f612f1e2 100644 --- a/amber/test/cases/lipid.05/test.pdb +++ b/amber/test/cases/lipid.05/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 C116 AR A 1 -7.294 -0.733 -0.949 1.00 0.00 C HETATM 2 H16R AR A 1 -8.090 -0.363 -1.616 1.00 0.00 H diff --git a/amber/test/cases/lipid.06/test.pdb b/amber/test/cases/lipid.06/test.pdb index 27144159..4b5c0c72 100644 --- a/amber/test/cases/lipid.06/test.pdb +++ b/amber/test/cases/lipid.06/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H12T LAL A 1 4.671 1.266 6.606 1.00 0.00 H HETATM 2 C112 LAL A 1 4.096 0.501 6.020 1.00 0.00 C diff --git a/amber/test/cases/lipid.07/test.pdb b/amber/test/cases/lipid.07/test.pdb index 86fc2375..1bc74e2b 100644 --- a/amber/test/cases/lipid.07/test.pdb +++ b/amber/test/cases/lipid.07/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 CHL A 1 -6.953 -7.363 3.106 1.00 0.00 C HETATM 2 X001 CHL A 1 -6.084 -6.763 2.769 1.00 0.00 H diff --git a/amber/test/cases/lipid.08/test.pdb b/amber/test/cases/lipid.08/test.pdb index e8ddbca0..ada0cd91 100644 --- a/amber/test/cases/lipid.08/test.pdb +++ b/amber/test/cases/lipid.08/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 DLP A 1 -4.894 -6.664 6.907 1.00 0.00 H HETATM 2 X001 DLP A 1 -4.906 -5.583 6.517 1.00 0.00 C diff --git a/amber/test/cases/lipid.09/test.pdb b/amber/test/cases/lipid.09/test.pdb index beef5046..d7a86f83 100644 --- a/amber/test/cases/lipid.09/test.pdb +++ b/amber/test/cases/lipid.09/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 DMP A 1 -5.744 6.363 5.636 1.00 0.00 H HETATM 2 X001 DMP A 1 -4.849 6.176 5.044 1.00 0.00 C diff --git a/amber/test/cases/lipid.10/test.pdb b/amber/test/cases/lipid.10/test.pdb index c164d58c..66aa3536 100644 --- a/amber/test/cases/lipid.10/test.pdb +++ b/amber/test/cases/lipid.10/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 DOP A 1 -7.869 -0.484 -2.552 1.00 0.00 C HETATM 2 X001 DOP A 1 -7.310 -0.483 -3.497 1.00 0.00 H diff --git a/amber/test/cases/lipid.11/test.pdb b/amber/test/cases/lipid.11/test.pdb index e61833a0..feeef989 100644 --- a/amber/test/cases/lipid.11/test.pdb +++ b/amber/test/cases/lipid.11/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 DPP A 1 -7.426 -6.759 -0.494 1.00 0.00 C HETATM 2 X001 DPP A 1 -7.703 -5.735 -0.627 1.00 0.00 H diff --git a/amber/test/cases/lipid.12/test.pdb b/amber/test/cases/lipid.12/test.pdb index 01cd03bf..12c33a1d 100644 --- a/amber/test/cases/lipid.12/test.pdb +++ b/amber/test/cases/lipid.12/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 DSP A 1 -1.889 11.603 0.751 1.00 0.00 C HETATM 2 X001 DSP A 1 -1.749 12.209 1.666 1.00 0.00 H diff --git a/amber/test/cases/lipid.13/test.pdb b/amber/test/cases/lipid.13/test.pdb index e5dacee7..d2421696 100644 --- a/amber/test/cases/lipid.13/test.pdb +++ b/amber/test/cases/lipid.13/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 X000 SDP A 1 0.210 7.832 2.764 1.00 0.00 C HETATM 2 X001 SDP A 1 0.852 7.675 1.870 1.00 0.00 H diff --git a/amber/test/cases/nucleic.01/test.pdb b/amber/test/cases/nucleic.01/test.pdb index 8875a535..ff83cff6 100644 --- a/amber/test/cases/nucleic.01/test.pdb +++ b/amber/test/cases/nucleic.01/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 HO5' DA A 1 -13.538 -10.627 2.009 1.00 0.00 H ATOM 2 O5' DA A 1 -13.194 -10.132 2.765 1.00 0.00 O diff --git a/amber/test/cases/nucleic.02/test.pdb b/amber/test/cases/nucleic.02/test.pdb index f7076ffe..eb0d4cbf 100644 --- a/amber/test/cases/nucleic.02/test.pdb +++ b/amber/test/cases/nucleic.02/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 HO5' A A 1 -6.429 -11.506 -11.562 1.00 0.00 H ATOM 2 O5' A A 1 -6.845 -11.900 -10.791 1.00 0.00 O diff --git a/amber/test/cases/nucleic.03/test.pdb b/amber/test/cases/nucleic.03/test.pdb index 3bdf520f..be902dfa 100644 --- a/amber/test/cases/nucleic.03/test.pdb +++ b/amber/test/cases/nucleic.03/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 HO5' AN A 1 -7.716 8.561 0.096 1.00 0.00 H HETATM 2 O5' AN A 1 -7.040 8.350 -0.565 1.00 0.00 O diff --git a/amber/test/cases/nucleic.04/test.pdb b/amber/test/cases/nucleic.04/test.pdb index 45da6a32..c0222ecc 100644 --- a/amber/test/cases/nucleic.04/test.pdb +++ b/amber/test/cases/nucleic.04/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H5T RA5 A 1 -13.709 -12.502 -3.466 1.00 0.00 H HETATM 2 O5' RA5 A 1 -13.432 -12.098 -2.628 1.00 0.00 O diff --git a/amber/test/cases/protein.01/test.pdb b/amber/test/cases/protein.01/test.pdb index df66d4cc..12694627 100644 --- a/amber/test/cases/protein.01/test.pdb +++ b/amber/test/cases/protein.01/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -9.397 -0.993 -5.748 1.00 0.00 N ATOM 2 H ALA A 1 -10.139 -0.969 -5.055 1.00 0.00 H diff --git a/amber/test/cases/protein.02/test.pdb b/amber/test/cases/protein.02/test.pdb index 67a844d6..515f19ef 100644 --- a/amber/test/cases/protein.02/test.pdb +++ b/amber/test/cases/protein.02/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ASP A 1 -8.043 -2.444 3.182 1.00 0.00 N ATOM 2 H ASP A 1 -8.729 -2.348 3.910 1.00 0.00 H diff --git a/amber/test/cases/protein.03/test.pdb b/amber/test/cases/protein.03/test.pdb index 61576c07..a4e1ae2b 100644 --- a/amber/test/cases/protein.03/test.pdb +++ b/amber/test/cases/protein.03/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N GLY A 1 -3.539 -3.234 -2.624 1.00 0.00 N ATOM 2 H GLY A 1 -3.143 -2.436 -2.105 1.00 0.00 H diff --git a/amber/test/cases/protein.04/test.pdb b/amber/test/cases/protein.04/test.pdb index b4a0c565..55b0bafb 100644 --- a/amber/test/cases/protein.04/test.pdb +++ b/amber/test/cases/protein.04/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N HIS A 1 -6.243 -4.656 4.196 1.00 0.00 N ATOM 2 H HIS A 1 -5.375 -4.336 4.629 1.00 0.00 H diff --git a/amber/test/cases/protein.05/test.pdb b/amber/test/cases/protein.05/test.pdb index 7a26cea3..959ec931 100644 --- a/amber/test/cases/protein.05/test.pdb +++ b/amber/test/cases/protein.05/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N LYS A 1 -12.653 -0.154 -1.944 1.00 0.00 N ATOM 2 H LYS A 1 -12.901 -1.046 -2.311 1.00 0.00 H diff --git a/amber/test/cases/protein.06/test.pdb b/amber/test/cases/protein.06/test.pdb index 112142ec..eb32b8f9 100644 --- a/amber/test/cases/protein.06/test.pdb +++ b/amber/test/cases/protein.06/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N PRO A 1 -4.777 -1.288 -1.567 1.00 0.00 N ATOM 2 H2 PRO A 1 -5.092 -1.330 -0.581 1.00 0.00 H diff --git a/amber/test/cases/protein.07/test.pdb b/amber/test/cases/protein.07/test.pdb index 513555e7..c60ece1f 100644 --- a/amber/test/cases/protein.07/test.pdb +++ b/amber/test/cases/protein.07/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N TRP A 1 -0.725 -6.339 2.737 1.00 0.00 N ATOM 2 H TRP A 1 0.011 -5.639 2.630 1.00 0.00 H diff --git a/amber/test/cases/protein.08/test.pdb b/amber/test/cases/protein.08/test.pdb index c253f3e5..bf1af975 100644 --- a/amber/test/cases/protein.08/test.pdb +++ b/amber/test/cases/protein.08/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H1 ACE A 1 -6.171 -4.693 2.175 1.00 0.00 H HETATM 2 CH3 ACE A 1 -6.077 -4.116 1.277 1.00 0.00 C diff --git a/amber/test/cases/protein.09/test.pdb b/amber/test/cases/protein.09/test.pdb index 4a7b3b68..430fb388 100644 --- a/amber/test/cases/protein.09/test.pdb +++ b/amber/test/cases/protein.09/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N CYS A 1 -3.981 -3.114 -3.866 1.00 0.00 N ATOM 2 H CYS A 1 -3.824 -3.605 -3.030 1.00 0.00 H diff --git a/amber/test/cases/protein.10/test.pdb b/amber/test/cases/protein.10/test.pdb index 7299f1dc..56c4782a 100644 --- a/amber/test/cases/protein.10/test.pdb +++ b/amber/test/cases/protein.10/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -1.837 1.143 5.791 1.00 0.00 N ATOM 2 H ALA A 1 -2.382 0.350 6.177 1.00 0.00 H diff --git a/amber/test/cases/protein.11/test.pdb b/amber/test/cases/protein.11/test.pdb index dc293d6e..6adb51a5 100644 --- a/amber/test/cases/protein.11/test.pdb +++ b/amber/test/cases/protein.11/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -1.855 -2.035 1.407 1.00 0.00 N ATOM 2 H ALA A 1 -2.741 -1.898 1.939 1.00 0.00 H diff --git a/amber/test/cases/protein.12/test.pdb b/amber/test/cases/protein.12/test.pdb index a5913171..103eae27 100644 --- a/amber/test/cases/protein.12/test.pdb +++ b/amber/test/cases/protein.12/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 H1 ACE A 1 -9.710 0.580 2.444 1.00 0.00 H HETATM 2 CH3 ACE A 1 -8.780 0.108 2.711 1.00 0.00 C diff --git a/amber/test/cases/protein.13/test.pdb b/amber/test/cases/protein.13/test.pdb index 55418d5b..b9a299c9 100644 --- a/amber/test/cases/protein.13/test.pdb +++ b/amber/test/cases/protein.13/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -7.358 1.525 -0.493 1.00 0.00 N ATOM 2 H ALA A 1 -6.798 2.351 -0.344 1.00 0.00 H diff --git a/amber/test/cases/protein.14/test.pdb b/amber/test/cases/protein.14/test.pdb index 4d6591bb..64d5bc1c 100644 --- a/amber/test/cases/protein.14/test.pdb +++ b/amber/test/cases/protein.14/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -2.400 2.097 -3.408 1.00 0.00 N ATOM 2 H ALA A 1 -2.652 2.682 -2.645 1.00 0.00 H diff --git a/amber/test/cases/protein.15/test.pdb b/amber/test/cases/protein.15/test.pdb index 69caf299..4f6c25bd 100644 --- a/amber/test/cases/protein.15/test.pdb +++ b/amber/test/cases/protein.15/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 ATOM 1 N ALA A 1 -4.312 -4.771 -1.101 1.00 0.00 N ATOM 2 H ALA A 1 -4.183 -5.199 -0.199 1.00 0.00 H diff --git a/amber/test/cases/protein.16/test.pdb b/amber/test/cases/protein.16/test.pdb index b0b216d4..ec5a0093 100644 --- a/amber/test/cases/protein.16/test.pdb +++ b/amber/test/cases/protein.16/test.pdb @@ -1,882 +1,882 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 -ATOM 1 N ALA A 1 -6.554 -1.984 -0.710 1.00 0.00 N -ATOM 2 H ALA A 1 -5.630 -1.718 -0.416 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.372 -2.669 -1.467 1.00 0.00 H -ATOM 4 H3 ALA A 1 -7.067 -2.420 0.068 1.00 0.00 H -ATOM 5 CA ALA A 1 -7.184 -0.773 -1.181 1.00 0.00 C -ATOM 6 HA ALA A 1 -7.337 -0.901 -2.225 1.00 0.00 H -ATOM 7 CB ALA A 1 -8.497 -0.529 -0.465 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -8.407 -0.185 0.575 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -9.130 0.263 -0.856 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -9.070 -1.392 -0.617 1.00 0.00 H -ATOM 11 C ALA A 1 -6.241 0.428 -1.062 1.00 0.00 C -ATOM 12 O ALA A 1 -5.781 0.945 -2.085 1.00 0.00 O -HETATM 13 N H2D A 2 -6.044 0.966 0.140 1.00 0.00 N -HETATM 14 H H2D A 2 -6.338 0.392 0.882 1.00 0.00 H -HETATM 15 CA H2D A 2 -5.028 1.966 0.448 1.00 0.00 C -HETATM 16 HA H2D A 2 -4.977 2.620 -0.424 1.00 0.00 H -HETATM 17 CB H2D A 2 -5.499 2.759 1.698 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -6.260 3.407 1.294 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -5.963 2.118 2.421 1.00 0.00 H -HETATM 20 CG H2D A 2 -4.347 3.603 2.263 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -4.065 4.933 2.027 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -2.835 5.217 2.540 1.00 0.00 C -HETATM 23 HE1 H2D A 2 -2.261 6.171 2.440 1.00 0.00 H -HETATM 24 NE2 H2D A 2 -2.405 4.137 3.192 1.00 0.00 N -HETATM 25 HE2 H2D A 2 -1.440 3.988 3.513 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -3.388 3.120 3.088 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -3.284 2.057 3.352 1.00 0.00 H -HETATM 28 P H2D A 2 -5.217 6.186 1.100 1.00 0.00 P -HETATM 29 O1P H2D A 2 -6.613 6.204 1.609 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.426 7.408 1.413 1.00 0.00 O -HETATM 31 O3P H2D A 2 -5.002 5.464 -0.159 1.00 0.00 O -HETATM 32 C H2D A 2 -3.692 1.260 0.615 1.00 0.00 C -HETATM 33 O H2D A 2 -2.777 1.518 -0.153 1.00 0.00 O -HETATM 34 N H2D A 3 -3.619 0.418 1.652 1.00 0.00 N -HETATM 35 H H2D A 3 -4.513 0.176 2.090 1.00 0.00 H -HETATM 36 CA H2D A 3 -2.600 -0.607 1.658 1.00 0.00 C -HETATM 37 HA H2D A 3 -1.617 -0.105 1.564 1.00 0.00 H -HETATM 38 CB H2D A 3 -2.626 -1.419 3.012 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -1.591 -1.467 3.327 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -3.148 -0.889 3.871 1.00 0.00 H -HETATM 41 CG H2D A 3 -3.268 -2.770 2.897 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -4.561 -3.179 2.614 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -4.549 -4.419 2.174 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -5.467 -4.901 1.771 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -3.275 -4.879 2.102 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -3.034 -5.633 1.459 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -2.476 -3.880 2.570 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -1.418 -3.902 2.474 1.00 0.00 H -HETATM 49 P H2D A 3 -6.135 -2.209 2.844 1.00 0.00 P -HETATM 50 O1P H2D A 3 -6.130 -0.829 2.398 1.00 0.00 O -HETATM 51 O2P H2D A 3 -6.959 -3.082 2.019 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.160 -2.426 4.316 1.00 0.00 O -HETATM 53 C H2D A 3 -2.832 -1.504 0.414 1.00 0.00 C -HETATM 54 O H2D A 3 -3.938 -1.484 -0.068 1.00 0.00 O -HETATM 55 N H2D A 4 -1.950 -2.355 -0.088 1.00 0.00 N -HETATM 56 H H2D A 4 -0.970 -2.268 0.174 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.358 -3.534 -0.961 1.00 0.00 C -HETATM 58 HA H2D A 4 -3.316 -3.821 -0.624 1.00 0.00 H -HETATM 59 CB H2D A 4 -2.363 -3.042 -2.429 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -3.058 -2.244 -2.466 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -1.389 -2.687 -2.611 1.00 0.00 H -HETATM 62 CG H2D A 4 -2.608 -4.228 -3.273 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -3.783 -4.954 -3.383 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.447 -6.119 -4.112 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.189 -6.818 -4.321 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.132 -6.031 -4.378 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -1.590 -6.708 -4.940 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -1.583 -4.878 -3.886 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -0.536 -4.567 -3.930 1.00 0.00 H -HETATM 70 P H2D A 4 -5.472 -4.493 -2.893 1.00 0.00 P -HETATM 71 O1P H2D A 4 -6.130 -5.570 -3.673 1.00 0.00 O -HETATM 72 O2P H2D A 4 -5.594 -4.692 -1.434 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.768 -3.117 -3.379 1.00 0.00 O -HETATM 74 C H2D A 4 -1.612 -4.798 -0.556 1.00 0.00 C -HETATM 75 O H2D A 4 -2.233 -5.824 -0.677 1.00 0.00 O -ATOM 76 N ALA A 5 -0.399 -4.754 -0.016 1.00 0.00 N -ATOM 77 H ALA A 5 0.081 -3.871 0.019 1.00 0.00 H -ATOM 78 CA ALA A 5 0.209 -5.835 0.733 1.00 0.00 C -ATOM 79 HA ALA A 5 -0.578 -6.192 1.394 1.00 0.00 H -ATOM 80 CB ALA A 5 0.691 -6.940 -0.287 1.00 0.00 C -ATOM 81 HB1 ALA A 5 1.482 -6.579 -0.929 1.00 0.00 H -ATOM 82 HB2 ALA A 5 0.944 -7.781 0.328 1.00 0.00 H -ATOM 83 HB3 ALA A 5 -0.110 -7.287 -0.925 1.00 0.00 H -ATOM 84 C ALA A 5 1.409 -5.328 1.603 1.00 0.00 C -ATOM 85 O ALA A 5 2.495 -5.999 1.571 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.161 -4.262 2.199 1.00 0.00 O +ATOM 1 N ALA A 1 -6.638 -2.031 -0.439 1.00 0.00 N +ATOM 2 H ALA A 1 -5.966 -2.416 -1.049 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.218 -2.788 -0.145 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.198 -1.613 0.359 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.288 -0.978 -1.178 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.393 -1.341 -2.164 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.636 -0.672 -0.606 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.621 -0.153 0.366 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.273 0.011 -1.173 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.171 -1.572 -0.635 1.00 0.00 H +ATOM 11 C ALA A 1 -6.376 0.256 -1.211 1.00 0.00 C +ATOM 12 O ALA A 1 -5.989 0.721 -2.293 1.00 0.00 O +HETATM 13 N H2D A 2 -6.104 0.859 -0.042 1.00 0.00 N +HETATM 14 H H2D A 2 -6.335 0.337 0.759 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.110 1.930 0.148 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.124 2.509 -0.783 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.598 2.822 1.318 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.360 3.419 0.854 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -6.042 2.247 2.109 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.458 3.737 1.796 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.277 5.094 1.614 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -3.110 5.475 2.205 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.622 6.470 2.126 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.596 4.399 2.814 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.630 4.317 3.117 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.461 3.303 2.606 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.300 2.243 2.881 1.00 0.00 H +HETATM 28 P H2D A 2 -5.456 6.265 0.633 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.627 6.049 1.527 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.815 7.604 0.754 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.479 5.578 -0.669 1.00 0.00 O +HETATM 32 C H2D A 2 -3.716 1.325 0.330 1.00 0.00 C +HETATM 33 O H2D A 2 -2.801 1.702 -0.394 1.00 0.00 O +HETATM 34 N H2D A 3 -3.612 0.451 1.334 1.00 0.00 N +HETATM 35 H H2D A 3 -4.501 0.175 1.760 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.617 -0.584 1.304 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.648 -0.105 1.108 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.567 -1.287 2.718 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.515 -1.323 2.982 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.055 -0.690 3.557 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.214 -2.636 2.747 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.512 -3.071 2.593 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.514 -4.351 2.319 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.460 -4.890 2.104 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.244 -4.818 2.222 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -3.045 -5.667 1.702 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.430 -3.767 2.496 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.376 -3.787 2.336 1.00 0.00 H +HETATM 49 P H2D A 3 -6.082 -2.152 2.962 1.00 0.00 P +HETATM 50 O1P H2D A 3 -5.977 -0.914 2.208 1.00 0.00 O +HETATM 51 O2P H2D A 3 -7.071 -3.072 2.444 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.944 -2.064 4.430 1.00 0.00 O +HETATM 53 C H2D A 3 -2.924 -1.544 0.122 1.00 0.00 C +HETATM 54 O H2D A 3 -4.040 -1.506 -0.334 1.00 0.00 O +HETATM 55 N H2D A 4 -2.091 -2.466 -0.339 1.00 0.00 N +HETATM 56 H H2D A 4 -1.095 -2.328 -0.150 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.559 -3.752 -0.997 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.437 -3.985 -0.510 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.777 -3.447 -2.498 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.475 -2.645 -2.523 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.837 -3.152 -2.880 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.169 -4.734 -3.155 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.383 -5.361 -3.045 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.213 -6.654 -3.557 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -5.036 -7.314 -3.511 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.962 -6.746 -3.990 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.532 -7.565 -4.439 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.282 -5.588 -3.748 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.232 -5.411 -3.985 1.00 0.00 H +HETATM 70 P H2D A 4 -5.994 -4.784 -2.466 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.382 -3.511 -3.091 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.789 -5.999 -2.830 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.778 -4.625 -1.042 1.00 0.00 O +HETATM 74 C H2D A 4 -1.739 -4.946 -0.548 1.00 0.00 C +HETATM 75 O H2D A 4 -2.331 -5.996 -0.508 1.00 0.00 O +ATOM 76 N ALA A 5 -0.474 -4.841 -0.125 1.00 0.00 N +ATOM 77 H ALA A 5 -0.012 -3.946 -0.116 1.00 0.00 H +ATOM 78 CA ALA A 5 0.280 -5.921 0.491 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.410 -6.373 1.215 1.00 0.00 H +ATOM 80 CB ALA A 5 0.709 -6.936 -0.641 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.376 -6.479 -1.356 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.115 -7.780 -0.112 1.00 0.00 H +ATOM 83 HB3 ALA A 5 -0.134 -7.312 -1.204 1.00 0.00 H +ATOM 84 C ALA A 5 1.532 -5.362 1.244 1.00 0.00 C +ATOM 85 O ALA A 5 2.644 -5.957 1.074 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.290 -4.320 1.880 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.152 1.296 -0.746 1.00 0.00 N -ATOM 89 H ALA B 1 0.360 0.659 -1.315 1.00 0.00 H -ATOM 90 H2 ALA B 1 -1.147 1.088 -0.784 1.00 0.00 H -ATOM 91 H3 ALA B 1 0.141 1.079 0.150 1.00 0.00 H -ATOM 92 CA ALA B 1 0.174 2.681 -1.129 1.00 0.00 C -ATOM 93 HA ALA B 1 0.087 2.863 -2.200 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.802 3.718 -0.523 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.557 4.792 -0.693 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -1.712 3.507 -1.108 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -0.961 3.512 0.521 1.00 0.00 H -ATOM 98 C ALA B 1 1.672 2.927 -0.800 1.00 0.00 C -ATOM 99 O ALA B 1 2.455 2.034 -0.978 1.00 0.00 O -HETATM 100 N H2D B 2 2.049 4.166 -0.392 1.00 0.00 N -HETATM 101 H H2D B 2 1.371 4.890 -0.271 1.00 0.00 H -HETATM 102 CA H2D B 2 3.455 4.429 -0.161 1.00 0.00 C -HETATM 103 HA H2D B 2 3.984 3.759 -0.860 1.00 0.00 H -HETATM 104 CB H2D B 2 3.918 5.776 -0.731 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.316 6.052 -1.601 1.00 0.00 H -HETATM 106 HB3 H2D B 2 3.846 6.533 0.016 1.00 0.00 H -HETATM 107 CG H2D B 2 5.375 5.778 -1.265 1.00 0.00 C -HETATM 108 ND1 H2D B 2 6.009 6.810 -1.998 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.252 6.383 -2.225 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.951 6.922 -2.771 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.538 5.200 -1.640 1.00 0.00 N -HETATM 112 HE2 H2D B 2 8.394 4.664 -1.571 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.335 4.785 -1.052 1.00 0.00 C -HETATM 114 HD2 H2D B 2 6.304 3.998 -0.467 1.00 0.00 H -HETATM 115 P H2D B 2 5.379 8.409 -2.677 1.00 0.00 P -HETATM 116 O1P H2D B 2 4.392 8.756 -1.617 1.00 0.00 O -HETATM 117 O2P H2D B 2 6.533 9.330 -2.932 1.00 0.00 O -HETATM 118 O3P H2D B 2 4.876 7.684 -3.870 1.00 0.00 O -HETATM 119 C H2D B 2 4.020 4.013 1.241 1.00 0.00 C -HETATM 120 O H2D B 2 4.908 4.743 1.695 1.00 0.00 O -HETATM 121 N H2D B 3 3.553 2.951 1.864 1.00 0.00 N -HETATM 122 H H2D B 3 2.653 2.493 1.589 1.00 0.00 H -HETATM 123 CA H2D B 3 4.467 2.185 2.762 1.00 0.00 C -HETATM 124 HA H2D B 3 5.140 2.904 3.225 1.00 0.00 H -HETATM 125 CB H2D B 3 3.619 1.523 3.845 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.297 1.147 4.547 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.061 2.238 4.398 1.00 0.00 H -HETATM 128 CG H2D B 3 2.719 0.383 3.381 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.390 0.529 3.005 1.00 0.00 N -HETATM 130 CE1 H2D B 3 1.052 -0.672 2.583 1.00 0.00 C -HETATM 131 HE1 H2D B 3 0.093 -0.931 2.144 1.00 0.00 H -HETATM 132 NE2 H2D B 3 2.067 -1.528 2.609 1.00 0.00 N -HETATM 133 HE2 H2D B 3 2.052 -2.513 2.282 1.00 0.00 H -HETATM 134 CD2 H2D B 3 3.152 -0.849 3.182 1.00 0.00 C -HETATM 135 HD2 H2D B 3 4.198 -1.120 3.314 1.00 0.00 H -HETATM 136 P H2D B 3 0.371 2.049 3.180 1.00 0.00 P -HETATM 137 O1P H2D B 3 0.906 1.897 1.828 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.759 1.217 3.638 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.386 3.379 3.761 1.00 0.00 O -HETATM 140 C H2D B 3 5.356 1.110 2.082 1.00 0.00 C -HETATM 141 O H2D B 3 6.072 0.318 2.722 1.00 0.00 O -HETATM 142 N H2D B 4 5.153 1.031 0.760 1.00 0.00 N -HETATM 143 H H2D B 4 4.608 1.723 0.255 1.00 0.00 H -HETATM 144 CA H2D B 4 5.355 -0.217 0.012 1.00 0.00 C -HETATM 145 HA H2D B 4 5.574 -0.910 0.780 1.00 0.00 H -HETATM 146 CB H2D B 4 4.038 -0.554 -0.617 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.277 -0.303 0.048 1.00 0.00 H -HETATM 148 HB3 H2D B 4 3.890 -0.030 -1.524 1.00 0.00 H -HETATM 149 CG H2D B 4 3.820 -2.080 -0.868 1.00 0.00 C -HETATM 150 ND1 H2D B 4 2.687 -2.584 -1.449 1.00 0.00 N -HETATM 151 CE1 H2D B 4 2.671 -3.898 -1.220 1.00 0.00 C -HETATM 152 HE1 H2D B 4 1.821 -4.568 -1.491 1.00 0.00 H -HETATM 153 NE2 H2D B 4 3.636 -4.233 -0.371 1.00 0.00 N -HETATM 154 HE2 H2D B 4 3.428 -4.952 0.340 1.00 0.00 H -HETATM 155 CD2 H2D B 4 4.412 -3.108 -0.120 1.00 0.00 C -HETATM 156 HD2 H2D B 4 4.996 -2.982 0.786 1.00 0.00 H -HETATM 157 P H2D B 4 1.396 -1.655 -2.379 1.00 0.00 P -HETATM 158 O1P H2D B 4 1.187 -0.287 -2.863 1.00 0.00 O -HETATM 159 O2P H2D B 4 1.141 -2.694 -3.371 1.00 0.00 O -HETATM 160 O3P H2D B 4 0.834 -1.828 -0.967 1.00 0.00 O -HETATM 161 C H2D B 4 6.548 -0.258 -1.020 1.00 0.00 C -HETATM 162 O H2D B 4 6.888 -1.349 -1.484 1.00 0.00 O -ATOM 163 N ALA B 5 7.252 0.851 -1.240 1.00 0.00 N -ATOM 164 H ALA B 5 7.042 1.697 -0.716 1.00 0.00 H -ATOM 165 CA ALA B 5 8.336 0.972 -2.231 1.00 0.00 C -ATOM 166 HA ALA B 5 8.737 -0.062 -2.432 1.00 0.00 H -ATOM 167 CB ALA B 5 7.601 1.375 -3.530 1.00 0.00 C -ATOM 168 HB1 ALA B 5 7.175 2.355 -3.429 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.231 1.376 -4.424 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.790 0.633 -3.661 1.00 0.00 H -ATOM 171 C ALA B 5 9.541 1.897 -1.849 1.00 0.00 C -ATOM 172 O ALA B 5 10.660 1.487 -2.217 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.306 3.028 -1.295 1.00 0.00 O +ATOM 88 N ALA B 1 -0.039 1.589 -0.125 1.00 0.00 N +ATOM 89 H ALA B 1 0.540 0.865 -0.470 1.00 0.00 H +ATOM 90 H2 ALA B 1 -1.021 1.375 -0.334 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.030 1.525 0.845 1.00 0.00 H +ATOM 92 CA ALA B 1 0.396 2.896 -0.681 1.00 0.00 C +ATOM 93 HA ALA B 1 0.384 2.935 -1.778 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.537 4.070 -0.296 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.544 4.212 0.786 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.268 4.965 -0.793 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.508 3.745 -0.630 1.00 0.00 H +ATOM 98 C ALA B 1 1.900 3.116 -0.380 1.00 0.00 C +ATOM 99 O ALA B 1 2.609 2.154 -0.422 1.00 0.00 O +HETATM 100 N H2D B 2 2.404 4.347 -0.132 1.00 0.00 N +HETATM 101 H H2D B 2 1.790 5.136 -0.150 1.00 0.00 H +HETATM 102 CA H2D B 2 3.842 4.498 0.048 1.00 0.00 C +HETATM 103 HA H2D B 2 4.261 3.843 -0.743 1.00 0.00 H +HETATM 104 CB H2D B 2 4.350 5.850 -0.436 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.693 6.221 -1.226 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.393 6.547 0.376 1.00 0.00 H +HETATM 107 CG H2D B 2 5.735 5.823 -1.130 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.297 6.900 -1.835 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.421 6.403 -2.368 1.00 0.00 C +HETATM 110 HE1 H2D B 2 8.049 6.941 -2.989 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.731 5.158 -1.968 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.579 4.609 -2.088 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.618 4.748 -1.213 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.613 3.905 -0.714 1.00 0.00 H +HETATM 115 P H2D B 2 5.624 8.580 -2.217 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.279 9.213 -0.926 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.839 9.103 -2.905 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.468 8.189 -3.068 1.00 0.00 O +HETATM 119 C H2D B 2 4.535 3.966 1.370 1.00 0.00 C +HETATM 120 O H2D B 2 5.581 4.547 1.726 1.00 0.00 O +HETATM 121 N H2D B 3 3.989 2.997 2.068 1.00 0.00 N +HETATM 122 H H2D B 3 3.007 2.712 1.888 1.00 0.00 H +HETATM 123 CA H2D B 3 4.807 2.109 2.932 1.00 0.00 C +HETATM 124 HA H2D B 3 5.518 2.724 3.475 1.00 0.00 H +HETATM 125 CB H2D B 3 3.843 1.434 3.924 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.442 0.968 4.646 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.302 2.152 4.500 1.00 0.00 H +HETATM 128 CG H2D B 3 2.907 0.345 3.405 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.572 0.502 3.084 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.224 -0.622 2.516 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.263 -0.812 2.033 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.203 -1.502 2.516 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.166 -2.463 2.120 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.297 -0.879 3.128 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.341 -1.177 3.210 1.00 0.00 H +HETATM 136 P H2D B 3 0.561 2.010 3.328 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.286 2.872 2.389 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.711 1.454 2.850 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.612 2.305 4.766 1.00 0.00 O +HETATM 140 C H2D B 3 5.620 1.030 2.184 1.00 0.00 C +HETATM 141 O H2D B 3 6.292 0.187 2.797 1.00 0.00 O +HETATM 142 N H2D B 4 5.396 1.011 0.858 1.00 0.00 N +HETATM 143 H H2D B 4 4.868 1.751 0.398 1.00 0.00 H +HETATM 144 CA H2D B 4 5.502 -0.206 0.040 1.00 0.00 C +HETATM 145 HA H2D B 4 5.683 -0.939 0.767 1.00 0.00 H +HETATM 146 CB H2D B 4 4.140 -0.436 -0.565 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.431 -0.256 0.179 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.945 0.201 -1.390 1.00 0.00 H +HETATM 149 CG H2D B 4 3.826 -1.896 -0.989 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.608 -2.319 -1.465 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.601 -3.659 -1.439 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.725 -4.312 -1.678 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.675 -4.099 -0.808 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.561 -4.908 -0.170 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.497 -3.024 -0.512 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.271 -3.049 0.251 1.00 0.00 H +HETATM 157 P H2D B 4 1.113 -1.341 -1.918 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.526 -0.002 -2.327 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.443 -2.144 -2.930 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.572 -1.371 -0.496 1.00 0.00 O +HETATM 161 C H2D B 4 6.675 -0.294 -1.014 1.00 0.00 C +HETATM 162 O H2D B 4 7.022 -1.405 -1.419 1.00 0.00 O +ATOM 163 N ALA B 5 7.341 0.812 -1.339 1.00 0.00 N +ATOM 164 H ALA B 5 7.147 1.681 -0.849 1.00 0.00 H +ATOM 165 CA ALA B 5 8.293 0.900 -2.463 1.00 0.00 C +ATOM 166 HA ALA B 5 8.584 -0.141 -2.762 1.00 0.00 H +ATOM 167 CB ALA B 5 7.434 1.400 -3.654 1.00 0.00 C +ATOM 168 HB1 ALA B 5 7.114 2.410 -3.495 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.984 1.385 -4.604 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.557 0.732 -3.743 1.00 0.00 H +ATOM 171 C ALA B 5 9.598 1.716 -2.162 1.00 0.00 C +ATOM 172 O ALA B 5 9.529 2.990 -2.236 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.644 1.060 -1.966 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -6.581 -2.204 -0.544 1.00 0.00 N -ATOM 2 H ALA A 1 -6.096 -2.842 -1.165 1.00 0.00 H -ATOM 3 H2 ALA A 1 -7.263 -2.682 0.017 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.845 -1.919 0.097 1.00 0.00 H -ATOM 5 CA ALA A 1 -7.207 -1.030 -1.188 1.00 0.00 C -ATOM 6 HA ALA A 1 -7.243 -1.279 -2.181 1.00 0.00 H -ATOM 7 CB ALA A 1 -8.599 -0.834 -0.698 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -8.610 -0.654 0.384 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -8.955 0.051 -1.258 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -9.191 -1.674 -0.977 1.00 0.00 H -ATOM 11 C ALA A 1 -6.321 0.257 -1.089 1.00 0.00 C -ATOM 12 O ALA A 1 -6.043 0.886 -2.129 1.00 0.00 O -HETATM 13 N H2D A 2 -6.110 0.829 0.112 1.00 0.00 N -HETATM 14 H H2D A 2 -6.318 0.365 0.961 1.00 0.00 H -HETATM 15 CA H2D A 2 -5.058 1.887 0.400 1.00 0.00 C -HETATM 16 HA H2D A 2 -5.041 2.560 -0.494 1.00 0.00 H -HETATM 17 CB H2D A 2 -5.451 2.608 1.687 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -6.275 3.223 1.464 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -5.713 1.878 2.425 1.00 0.00 H -HETATM 20 CG H2D A 2 -4.358 3.504 2.223 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -4.118 4.816 1.938 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -2.898 5.187 2.353 1.00 0.00 C -HETATM 23 HE1 H2D A 2 -2.606 6.230 2.383 1.00 0.00 H -HETATM 24 NE2 H2D A 2 -2.378 4.191 2.994 1.00 0.00 N -HETATM 25 HE2 H2D A 2 -1.465 4.138 3.391 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -3.301 3.150 2.986 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -3.070 2.147 3.359 1.00 0.00 H -HETATM 28 P H2D A 2 -5.325 5.978 1.124 1.00 0.00 P -HETATM 29 O1P H2D A 2 -6.682 5.700 1.619 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.726 7.345 1.446 1.00 0.00 O -HETATM 31 O3P H2D A 2 -4.948 5.388 -0.162 1.00 0.00 O -HETATM 32 C H2D A 2 -3.711 1.254 0.517 1.00 0.00 C -HETATM 33 O H2D A 2 -2.820 1.488 -0.275 1.00 0.00 O -HETATM 34 N H2D A 3 -3.636 0.469 1.575 1.00 0.00 N -HETATM 35 H H2D A 3 -4.476 0.300 2.141 1.00 0.00 H -HETATM 36 CA H2D A 3 -2.670 -0.663 1.633 1.00 0.00 C -HETATM 37 HA H2D A 3 -1.684 -0.268 1.665 1.00 0.00 H -HETATM 38 CB H2D A 3 -2.762 -1.424 2.951 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -1.794 -1.373 3.332 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -3.390 -0.913 3.723 1.00 0.00 H -HETATM 41 CG H2D A 3 -3.227 -2.873 2.888 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -4.536 -3.229 2.591 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -4.412 -4.508 2.153 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -5.220 -4.919 1.495 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -3.169 -4.984 2.119 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -2.834 -5.799 1.567 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -2.406 -3.944 2.654 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -1.408 -3.853 2.540 1.00 0.00 H -HETATM 49 P H2D A 3 -6.084 -2.312 2.779 1.00 0.00 P -HETATM 50 O1P H2D A 3 -6.085 -0.915 2.380 1.00 0.00 O -HETATM 51 O2P H2D A 3 -6.852 -3.233 1.944 1.00 0.00 O -HETATM 52 O3P H2D A 3 -5.988 -2.538 4.248 1.00 0.00 O -HETATM 53 C H2D A 3 -2.961 -1.573 0.417 1.00 0.00 C -HETATM 54 O H2D A 3 -4.074 -1.587 0.042 1.00 0.00 O -HETATM 55 N H2D A 4 -2.036 -2.346 -0.052 1.00 0.00 N -HETATM 56 H H2D A 4 -1.058 -2.086 0.066 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.385 -3.467 -0.926 1.00 0.00 C -HETATM 58 HA H2D A 4 -3.365 -3.728 -0.572 1.00 0.00 H -HETATM 59 CB H2D A 4 -2.365 -3.037 -2.408 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -3.041 -2.221 -2.589 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -1.372 -2.675 -2.619 1.00 0.00 H -HETATM 62 CG H2D A 4 -2.594 -4.193 -3.291 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -3.807 -4.772 -3.589 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.523 -5.924 -4.199 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.223 -6.678 -4.593 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.162 -6.076 -4.411 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -1.725 -6.966 -4.711 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -1.574 -4.932 -3.887 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -0.530 -4.726 -3.810 1.00 0.00 H -HETATM 70 P H2D A 4 -5.532 -4.255 -3.021 1.00 0.00 P -HETATM 71 O1P H2D A 4 -6.204 -5.227 -3.933 1.00 0.00 O -HETATM 72 O2P H2D A 4 -5.549 -4.628 -1.605 1.00 0.00 O -HETATM 73 O3P H2D A 4 -5.762 -2.825 -3.344 1.00 0.00 O -HETATM 74 C H2D A 4 -1.668 -4.777 -0.578 1.00 0.00 C -HETATM 75 O H2D A 4 -2.258 -5.838 -0.574 1.00 0.00 O -ATOM 76 N ALA A 5 -0.378 -4.672 -0.184 1.00 0.00 N -ATOM 77 H ALA A 5 0.078 -3.792 -0.237 1.00 0.00 H -ATOM 78 CA ALA A 5 0.290 -5.663 0.589 1.00 0.00 C -ATOM 79 HA ALA A 5 -0.462 -6.120 1.198 1.00 0.00 H -ATOM 80 CB ALA A 5 0.807 -6.768 -0.316 1.00 0.00 C -ATOM 81 HB1 ALA A 5 1.852 -6.516 -0.637 1.00 0.00 H -ATOM 82 HB2 ALA A 5 0.918 -7.648 0.387 1.00 0.00 H -ATOM 83 HB3 ALA A 5 0.117 -6.970 -1.213 1.00 0.00 H -ATOM 84 C ALA A 5 1.310 -5.193 1.593 1.00 0.00 C -ATOM 85 O ALA A 5 2.309 -5.910 1.789 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.078 -4.134 2.240 1.00 0.00 O +ATOM 1 N ALA A 1 -6.759 -2.234 -0.317 1.00 0.00 N +ATOM 2 H ALA A 1 -5.753 -2.264 -0.413 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.141 -3.167 -0.525 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.861 -2.028 0.680 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.359 -1.177 -1.187 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.388 -1.566 -2.135 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.745 -0.817 -0.775 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.788 -0.501 0.272 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.034 0.030 -1.431 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.370 -1.649 -0.976 1.00 0.00 H +ATOM 11 C ALA A 1 -6.421 0.072 -1.237 1.00 0.00 C +ATOM 12 O ALA A 1 -6.262 0.641 -2.330 1.00 0.00 O +HETATM 13 N H2D A 2 -6.025 0.658 -0.089 1.00 0.00 N +HETATM 14 H H2D A 2 -6.090 0.175 0.779 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.045 1.812 0.062 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.149 2.394 -0.887 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.477 2.568 1.314 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.323 3.117 1.047 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.734 1.873 2.092 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.460 3.546 1.840 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.364 4.885 1.585 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -3.199 5.339 2.091 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.926 6.380 1.959 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.539 4.361 2.659 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.610 4.353 3.002 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.383 3.258 2.615 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.083 2.263 2.966 1.00 0.00 H +HETATM 28 P H2D A 2 -5.632 6.020 0.688 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.887 5.896 1.416 1.00 0.00 O +HETATM 30 O2P H2D A 2 -4.879 7.310 0.893 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.685 5.569 -0.685 1.00 0.00 O +HETATM 32 C H2D A 2 -3.639 1.313 0.171 1.00 0.00 C +HETATM 33 O H2D A 2 -2.752 1.589 -0.613 1.00 0.00 O +HETATM 34 N H2D A 3 -3.543 0.555 1.227 1.00 0.00 N +HETATM 35 H H2D A 3 -4.411 0.338 1.729 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.647 -0.628 1.260 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.627 -0.319 1.187 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.687 -1.273 2.641 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.702 -1.212 2.984 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.282 -0.679 3.390 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.136 -2.734 2.718 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.468 -3.113 2.615 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.376 -4.408 2.215 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.269 -4.857 1.693 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.136 -4.904 2.088 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.862 -5.774 1.585 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.322 -3.830 2.480 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.344 -3.764 2.266 1.00 0.00 H +HETATM 49 P H2D A 3 -6.000 -2.224 2.975 1.00 0.00 P +HETATM 50 O1P H2D A 3 -5.875 -1.048 2.149 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.925 -3.234 2.459 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.913 -1.941 4.441 1.00 0.00 O +HETATM 53 C H2D A 3 -3.013 -1.561 0.084 1.00 0.00 C +HETATM 54 O H2D A 3 -4.110 -1.511 -0.360 1.00 0.00 O +HETATM 55 N H2D A 4 -2.152 -2.455 -0.274 1.00 0.00 N +HETATM 56 H H2D A 4 -1.146 -2.289 -0.118 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.607 -3.683 -0.906 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.539 -3.943 -0.474 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.826 -3.424 -2.416 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.508 -2.606 -2.569 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.882 -3.117 -2.841 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.211 -4.678 -3.103 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.462 -5.246 -3.209 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.249 -6.443 -3.760 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -5.007 -7.173 -4.062 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.904 -6.690 -4.007 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.534 -7.627 -4.251 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.242 -5.527 -3.651 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.202 -5.320 -3.658 1.00 0.00 H +HETATM 70 P H2D A 4 -6.127 -4.686 -2.552 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.282 -3.339 -3.144 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.809 -5.828 -3.109 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.936 -4.667 -1.122 1.00 0.00 O +HETATM 74 C H2D A 4 -1.778 -4.911 -0.551 1.00 0.00 C +HETATM 75 O H2D A 4 -2.285 -6.008 -0.534 1.00 0.00 O +ATOM 76 N ALA A 5 -0.478 -4.739 -0.226 1.00 0.00 N +ATOM 77 H ALA A 5 -0.107 -3.817 -0.220 1.00 0.00 H +ATOM 78 CA ALA A 5 0.356 -5.725 0.353 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.284 -6.298 0.998 1.00 0.00 H +ATOM 80 CB ALA A 5 0.833 -6.667 -0.732 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.718 -6.241 -1.263 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.219 -7.568 -0.159 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.008 -6.901 -1.501 1.00 0.00 H +ATOM 84 C ALA A 5 1.446 -5.217 1.258 1.00 0.00 C +ATOM 85 O ALA A 5 2.466 -5.919 1.410 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.259 -4.100 1.829 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 -0.108 1.465 -0.850 1.00 0.00 N -ATOM 89 H ALA B 1 0.394 0.849 -1.446 1.00 0.00 H -ATOM 90 H2 ALA B 1 -1.069 1.206 -1.047 1.00 0.00 H -ATOM 91 H3 ALA B 1 0.159 1.254 0.100 1.00 0.00 H -ATOM 92 CA ALA B 1 0.249 2.844 -1.269 1.00 0.00 C -ATOM 93 HA ALA B 1 0.123 2.906 -2.328 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.588 3.866 -0.612 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.323 4.892 -0.915 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -1.613 3.710 -0.898 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -0.502 3.738 0.459 1.00 0.00 H -ATOM 98 C ALA B 1 1.756 3.074 -0.922 1.00 0.00 C -ATOM 99 O ALA B 1 2.581 2.191 -1.090 1.00 0.00 O -HETATM 100 N H2D B 2 2.167 4.211 -0.400 1.00 0.00 N -HETATM 101 H H2D B 2 1.418 4.774 -0.096 1.00 0.00 H -HETATM 102 CA H2D B 2 3.561 4.567 -0.222 1.00 0.00 C -HETATM 103 HA H2D B 2 4.148 4.001 -1.013 1.00 0.00 H -HETATM 104 CB H2D B 2 3.959 6.020 -0.693 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.213 6.354 -1.478 1.00 0.00 H -HETATM 106 HB3 H2D B 2 3.923 6.679 0.191 1.00 0.00 H -HETATM 107 CG H2D B 2 5.395 5.983 -1.386 1.00 0.00 C -HETATM 108 ND1 H2D B 2 5.971 6.883 -2.239 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.215 6.494 -2.530 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.938 7.129 -3.043 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.480 5.321 -1.927 1.00 0.00 N -HETATM 112 HE2 H2D B 2 8.287 4.781 -1.892 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.404 5.054 -1.116 1.00 0.00 C -HETATM 114 HD2 H2D B 2 6.350 4.279 -0.434 1.00 0.00 H -HETATM 115 P H2D B 2 5.172 8.385 -2.895 1.00 0.00 P -HETATM 116 O1P H2D B 2 4.144 8.957 -1.965 1.00 0.00 O -HETATM 117 O2P H2D B 2 6.488 9.070 -2.982 1.00 0.00 O -HETATM 118 O3P H2D B 2 4.650 7.641 -4.077 1.00 0.00 O -HETATM 119 C H2D B 2 4.197 4.090 1.066 1.00 0.00 C -HETATM 120 O H2D B 2 5.157 4.671 1.557 1.00 0.00 O -HETATM 121 N H2D B 3 3.663 3.113 1.800 1.00 0.00 N -HETATM 122 H H2D B 3 2.743 2.732 1.519 1.00 0.00 H -HETATM 123 CA H2D B 3 4.500 2.347 2.769 1.00 0.00 C -HETATM 124 HA H2D B 3 5.207 2.962 3.301 1.00 0.00 H -HETATM 125 CB H2D B 3 3.641 1.570 3.843 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.307 1.182 4.603 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.027 2.331 4.348 1.00 0.00 H -HETATM 128 CG H2D B 3 2.820 0.472 3.378 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.487 0.491 2.858 1.00 0.00 N -HETATM 130 CE1 H2D B 3 1.279 -0.773 2.488 1.00 0.00 C -HETATM 131 HE1 H2D B 3 0.371 -1.141 2.078 1.00 0.00 H -HETATM 132 NE2 H2D B 3 2.278 -1.594 2.792 1.00 0.00 N -HETATM 133 HE2 H2D B 3 2.255 -2.590 2.664 1.00 0.00 H -HETATM 134 CD2 H2D B 3 3.284 -0.824 3.355 1.00 0.00 C -HETATM 135 HD2 H2D B 3 4.217 -1.186 3.686 1.00 0.00 H -HETATM 136 P H2D B 3 0.281 1.972 3.149 1.00 0.00 P -HETATM 137 O1P H2D B 3 0.771 1.914 1.704 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.661 0.966 3.715 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.224 3.268 3.785 1.00 0.00 O -HETATM 140 C H2D B 3 5.388 1.338 1.980 1.00 0.00 C -HETATM 141 O H2D B 3 6.212 0.737 2.554 1.00 0.00 O -HETATM 142 N H2D B 4 5.314 1.228 0.644 1.00 0.00 N -HETATM 143 H H2D B 4 4.753 1.914 0.136 1.00 0.00 H -HETATM 144 CA H2D B 4 5.462 -0.095 -0.001 1.00 0.00 C -HETATM 145 HA H2D B 4 5.665 -0.859 0.688 1.00 0.00 H -HETATM 146 CB H2D B 4 4.043 -0.483 -0.546 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.289 0.018 0.051 1.00 0.00 H -HETATM 148 HB3 H2D B 4 3.875 -0.075 -1.548 1.00 0.00 H -HETATM 149 CG H2D B 4 3.652 -1.964 -0.572 1.00 0.00 C -HETATM 150 ND1 H2D B 4 2.662 -2.469 -1.368 1.00 0.00 N -HETATM 151 CE1 H2D B 4 2.699 -3.791 -1.160 1.00 0.00 C -HETATM 152 HE1 H2D B 4 1.831 -4.359 -1.537 1.00 0.00 H -HETATM 153 NE2 H2D B 4 3.633 -4.159 -0.225 1.00 0.00 N -HETATM 154 HE2 H2D B 4 3.665 -5.015 0.357 1.00 0.00 H -HETATM 155 CD2 H2D B 4 4.291 -3.016 0.091 1.00 0.00 C -HETATM 156 HD2 H2D B 4 5.110 -2.893 0.816 1.00 0.00 H -HETATM 157 P H2D B 4 1.287 -1.552 -2.201 1.00 0.00 P -HETATM 158 O1P H2D B 4 1.205 -0.202 -2.765 1.00 0.00 O -HETATM 159 O2P H2D B 4 1.403 -2.684 -3.177 1.00 0.00 O -HETATM 160 O3P H2D B 4 0.640 -1.760 -0.908 1.00 0.00 O -HETATM 161 C H2D B 4 6.620 -0.214 -1.101 1.00 0.00 C -HETATM 162 O H2D B 4 6.809 -1.219 -1.772 1.00 0.00 O -ATOM 163 N ALA B 5 7.428 0.891 -1.327 1.00 0.00 N -ATOM 164 H ALA B 5 7.280 1.600 -0.636 1.00 0.00 H -ATOM 165 CA ALA B 5 8.393 1.109 -2.427 1.00 0.00 C -ATOM 166 HA ALA B 5 8.947 0.189 -2.786 1.00 0.00 H -ATOM 167 CB ALA B 5 7.425 1.465 -3.593 1.00 0.00 C -ATOM 168 HB1 ALA B 5 6.787 2.287 -3.266 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.022 1.741 -4.484 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.728 0.624 -3.821 1.00 0.00 H -ATOM 171 C ALA B 5 9.478 2.161 -2.050 1.00 0.00 C -ATOM 172 O ALA B 5 10.659 1.930 -2.369 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.150 3.234 -1.502 1.00 0.00 O +ATOM 88 N ALA B 1 0.012 1.774 -0.004 1.00 0.00 N +ATOM 89 H ALA B 1 0.623 1.033 -0.298 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.889 1.411 -0.347 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.029 1.828 1.019 1.00 0.00 H +ATOM 92 CA ALA B 1 0.471 2.997 -0.719 1.00 0.00 C +ATOM 93 HA ALA B 1 0.331 2.792 -1.753 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.290 4.215 -0.292 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.152 4.323 0.791 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.086 5.147 -0.871 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.328 3.936 -0.435 1.00 0.00 H +ATOM 98 C ALA B 1 1.981 3.223 -0.417 1.00 0.00 C +ATOM 99 O ALA B 1 2.770 2.296 -0.523 1.00 0.00 O +HETATM 100 N H2D B 2 2.486 4.394 -0.066 1.00 0.00 N +HETATM 101 H H2D B 2 1.796 5.033 0.241 1.00 0.00 H +HETATM 102 CA H2D B 2 3.916 4.658 0.003 1.00 0.00 C +HETATM 103 HA H2D B 2 4.355 4.090 -0.869 1.00 0.00 H +HETATM 104 CB H2D B 2 4.356 6.085 -0.463 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.523 6.568 -1.054 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.565 6.663 0.464 1.00 0.00 H +HETATM 107 CG H2D B 2 5.649 5.975 -1.376 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.184 6.924 -2.209 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.391 6.505 -2.612 1.00 0.00 C +HETATM 110 HE1 H2D B 2 8.120 7.183 -3.049 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.640 5.272 -2.150 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.412 4.703 -2.263 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.624 4.975 -1.272 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.579 4.183 -0.602 1.00 0.00 H +HETATM 115 P H2D B 2 5.525 8.616 -2.540 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.224 8.949 -1.118 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.734 9.201 -3.143 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.368 8.306 -3.402 1.00 0.00 O +HETATM 119 C H2D B 2 4.644 4.052 1.191 1.00 0.00 C +HETATM 120 O H2D B 2 5.806 4.332 1.498 1.00 0.00 O +HETATM 121 N H2D B 3 4.061 3.161 1.989 1.00 0.00 N +HETATM 122 H H2D B 3 3.034 3.060 1.911 1.00 0.00 H +HETATM 123 CA H2D B 3 4.824 2.229 2.893 1.00 0.00 C +HETATM 124 HA H2D B 3 5.567 2.746 3.470 1.00 0.00 H +HETATM 125 CB H2D B 3 3.881 1.442 3.901 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.478 0.952 4.657 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.326 2.221 4.443 1.00 0.00 H +HETATM 128 CG H2D B 3 2.975 0.454 3.312 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.632 0.540 2.865 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.316 -0.650 2.413 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.336 -0.917 2.074 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.296 -1.543 2.557 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.228 -2.535 2.369 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.371 -0.859 3.136 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.289 -1.296 3.392 1.00 0.00 H +HETATM 136 P H2D B 3 0.537 1.968 3.322 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.202 3.062 2.506 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.733 1.433 2.746 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.575 1.986 4.785 1.00 0.00 O +HETATM 140 C H2D B 3 5.637 1.208 2.044 1.00 0.00 C +HETATM 141 O H2D B 3 6.470 0.535 2.541 1.00 0.00 O +HETATM 142 N H2D B 4 5.476 1.170 0.713 1.00 0.00 N +HETATM 143 H H2D B 4 4.829 1.841 0.296 1.00 0.00 H +HETATM 144 CA H2D B 4 5.580 -0.116 0.023 1.00 0.00 C +HETATM 145 HA H2D B 4 5.773 -0.924 0.672 1.00 0.00 H +HETATM 146 CB H2D B 4 4.159 -0.423 -0.513 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.435 -0.004 0.156 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.982 0.080 -1.457 1.00 0.00 H +HETATM 149 CG H2D B 4 3.723 -1.856 -0.656 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.573 -2.208 -1.301 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.583 -3.557 -1.236 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.626 -4.063 -1.438 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.720 -4.078 -0.675 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.868 -5.013 -0.265 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.474 -3.001 -0.360 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.464 -2.996 0.105 1.00 0.00 H +HETATM 157 P H2D B 4 1.072 -1.180 -1.745 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.460 0.101 -2.338 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.651 -2.253 -2.697 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.426 -1.096 -0.449 1.00 0.00 O +HETATM 161 C H2D B 4 6.701 -0.243 -1.096 1.00 0.00 C +HETATM 162 O H2D B 4 6.909 -1.278 -1.699 1.00 0.00 O +ATOM 163 N ALA B 5 7.486 0.850 -1.417 1.00 0.00 N +ATOM 164 H ALA B 5 7.337 1.602 -0.776 1.00 0.00 H +ATOM 165 CA ALA B 5 8.338 1.027 -2.591 1.00 0.00 C +ATOM 166 HA ALA B 5 8.825 0.110 -3.005 1.00 0.00 H +ATOM 167 CB ALA B 5 7.248 1.425 -3.626 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.669 2.256 -3.234 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.750 1.731 -4.566 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.503 0.613 -3.789 1.00 0.00 H +ATOM 171 C ALA B 5 9.481 2.035 -2.327 1.00 0.00 C +ATOM 172 O ALA B 5 9.281 3.254 -2.455 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.612 1.594 -1.992 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -6.531 -2.164 -0.510 1.00 0.00 N -ATOM 2 H ALA A 1 -7.265 -2.847 -0.270 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.046 -1.932 0.355 1.00 0.00 H -ATOM 4 H3 ALA A 1 -5.771 -2.449 -1.086 1.00 0.00 H -ATOM 5 CA ALA A 1 -7.088 -0.954 -1.193 1.00 0.00 C -ATOM 6 HA ALA A 1 -7.032 -1.112 -2.278 1.00 0.00 H -ATOM 7 CB ALA A 1 -8.571 -0.658 -0.791 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -8.714 -0.621 0.281 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -8.860 0.307 -1.269 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -9.155 -1.481 -1.144 1.00 0.00 H -ATOM 11 C ALA A 1 -6.243 0.294 -1.033 1.00 0.00 C -ATOM 12 O ALA A 1 -5.861 0.924 -2.009 1.00 0.00 O -HETATM 13 N H2D A 2 -6.065 0.909 0.169 1.00 0.00 N -HETATM 14 H H2D A 2 -6.450 0.406 0.925 1.00 0.00 H -HETATM 15 CA H2D A 2 -5.007 1.932 0.376 1.00 0.00 C -HETATM 16 HA H2D A 2 -4.924 2.723 -0.439 1.00 0.00 H -HETATM 17 CB H2D A 2 -5.389 2.738 1.629 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -6.305 3.284 1.548 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -5.517 2.006 2.465 1.00 0.00 H -HETATM 20 CG H2D A 2 -4.316 3.648 2.108 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -4.172 5.012 1.774 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -2.941 5.335 2.098 1.00 0.00 C -HETATM 23 HE1 H2D A 2 -2.482 6.288 2.073 1.00 0.00 H -HETATM 24 NE2 H2D A 2 -2.341 4.300 2.742 1.00 0.00 N -HETATM 25 HE2 H2D A 2 -1.481 4.315 3.201 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -3.173 3.216 2.675 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -3.002 2.238 3.053 1.00 0.00 H -HETATM 28 P H2D A 2 -5.507 6.093 1.066 1.00 0.00 P -HETATM 29 O1P H2D A 2 -6.865 6.020 1.572 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.773 7.308 1.340 1.00 0.00 O -HETATM 31 O3P H2D A 2 -5.237 5.514 -0.261 1.00 0.00 O -HETATM 32 C H2D A 2 -3.614 1.277 0.446 1.00 0.00 C -HETATM 33 O H2D A 2 -2.729 1.347 -0.434 1.00 0.00 O -HETATM 34 N H2D A 3 -3.517 0.434 1.475 1.00 0.00 N -HETATM 35 H H2D A 3 -4.434 0.259 1.994 1.00 0.00 H -HETATM 36 CA H2D A 3 -2.572 -0.719 1.425 1.00 0.00 C -HETATM 37 HA H2D A 3 -1.591 -0.253 1.319 1.00 0.00 H -HETATM 38 CB H2D A 3 -2.666 -1.451 2.779 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -1.664 -1.457 3.184 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -3.281 -0.915 3.464 1.00 0.00 H -HETATM 41 CG H2D A 3 -3.150 -2.848 2.664 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -4.478 -3.289 2.541 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -4.433 -4.575 2.181 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -5.316 -5.240 2.033 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -3.181 -4.960 2.068 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -2.856 -5.714 1.441 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -2.371 -3.901 2.354 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -1.308 -3.668 2.096 1.00 0.00 H -HETATM 49 P H2D A 3 -6.045 -2.444 2.868 1.00 0.00 P -HETATM 50 O1P H2D A 3 -5.985 -1.024 2.471 1.00 0.00 O -HETATM 51 O2P H2D A 3 -6.880 -3.313 1.969 1.00 0.00 O -HETATM 52 O3P H2D A 3 -5.997 -2.734 4.304 1.00 0.00 O -HETATM 53 C H2D A 3 -2.868 -1.623 0.223 1.00 0.00 C -HETATM 54 O H2D A 3 -3.975 -1.633 -0.170 1.00 0.00 O -HETATM 55 N H2D A 4 -1.858 -2.344 -0.222 1.00 0.00 N -HETATM 56 H H2D A 4 -0.877 -2.101 -0.158 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.303 -3.605 -1.000 1.00 0.00 C -HETATM 58 HA H2D A 4 -3.256 -3.967 -0.717 1.00 0.00 H -HETATM 59 CB H2D A 4 -2.356 -3.102 -2.465 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -3.028 -2.216 -2.650 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -1.331 -2.727 -2.714 1.00 0.00 H -HETATM 62 CG H2D A 4 -2.702 -4.172 -3.483 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -3.897 -4.860 -3.665 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.563 -6.025 -4.226 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.314 -6.778 -4.371 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.269 -6.108 -4.466 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -1.791 -6.876 -4.862 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -1.718 -4.902 -4.054 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -0.636 -4.628 -3.943 1.00 0.00 H -HETATM 70 P H2D A 4 -5.608 -4.194 -3.365 1.00 0.00 P -HETATM 71 O1P H2D A 4 -6.073 -5.079 -4.448 1.00 0.00 O -HETATM 72 O2P H2D A 4 -5.664 -4.773 -1.988 1.00 0.00 O -HETATM 73 O3P H2D A 4 -6.162 -2.839 -3.345 1.00 0.00 O -HETATM 74 C H2D A 4 -1.524 -4.914 -0.725 1.00 0.00 C -HETATM 75 O H2D A 4 -2.036 -6.053 -0.941 1.00 0.00 O -ATOM 76 N ALA A 5 -0.281 -4.824 -0.199 1.00 0.00 N -ATOM 77 H ALA A 5 0.045 -3.884 -0.070 1.00 0.00 H -ATOM 78 CA ALA A 5 0.414 -5.953 0.559 1.00 0.00 C -ATOM 79 HA ALA A 5 -0.356 -6.367 1.156 1.00 0.00 H -ATOM 80 CB ALA A 5 0.907 -7.053 -0.428 1.00 0.00 C -ATOM 81 HB1 ALA A 5 1.383 -6.615 -1.247 1.00 0.00 H -ATOM 82 HB2 ALA A 5 1.539 -7.752 0.034 1.00 0.00 H -ATOM 83 HB3 ALA A 5 0.082 -7.581 -0.803 1.00 0.00 H -ATOM 84 C ALA A 5 1.522 -5.375 1.538 1.00 0.00 C -ATOM 85 O ALA A 5 2.594 -6.025 1.617 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.378 -4.246 2.113 1.00 0.00 O +ATOM 1 N ALA A 1 -6.639 -2.255 -0.308 1.00 0.00 N +ATOM 2 H ALA A 1 -5.663 -2.453 -0.531 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.030 -3.190 -0.510 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.714 -2.039 0.691 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.096 -1.192 -1.236 1.00 0.00 C +ATOM 6 HA ALA A 1 -6.957 -1.568 -2.249 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.599 -0.938 -0.980 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.782 -0.713 0.071 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -8.937 -0.111 -1.642 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.087 -1.874 -1.166 1.00 0.00 H +ATOM 11 C ALA A 1 -6.330 0.103 -1.230 1.00 0.00 C +ATOM 12 O ALA A 1 -6.053 0.687 -2.275 1.00 0.00 O +HETATM 13 N H2D A 2 -6.156 0.842 -0.094 1.00 0.00 N +HETATM 14 H H2D A 2 -6.532 0.425 0.719 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.130 1.950 0.033 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.138 2.701 -0.837 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.443 2.785 1.288 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.381 3.259 1.225 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.486 2.034 2.114 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.393 3.769 1.718 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.326 5.157 1.410 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -3.142 5.530 1.830 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -2.689 6.475 1.795 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.509 4.505 2.477 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.592 4.497 2.788 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.266 3.379 2.339 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -3.038 2.380 2.625 1.00 0.00 H +HETATM 28 P H2D A 2 -5.723 6.166 0.674 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.812 5.936 1.603 1.00 0.00 O +HETATM 30 O2P H2D A 2 -5.181 7.535 0.637 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.890 5.554 -0.671 1.00 0.00 O +HETATM 32 C H2D A 2 -3.695 1.378 0.101 1.00 0.00 C +HETATM 33 O H2D A 2 -2.799 1.627 -0.727 1.00 0.00 O +HETATM 34 N H2D A 3 -3.587 0.462 1.068 1.00 0.00 N +HETATM 35 H H2D A 3 -4.516 0.212 1.538 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.605 -0.640 1.069 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.631 -0.183 0.909 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.623 -1.243 2.497 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.661 -1.144 2.942 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.267 -0.685 3.126 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.076 -2.659 2.519 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.414 -3.093 2.494 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.379 -4.423 2.272 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.261 -5.105 2.304 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.119 -4.832 2.180 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.784 -5.688 1.709 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.296 -3.748 2.291 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.273 -3.568 1.972 1.00 0.00 H +HETATM 49 P H2D A 3 -5.916 -2.231 3.006 1.00 0.00 P +HETATM 50 O1P H2D A 3 -5.818 -0.911 2.384 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.901 -3.144 2.328 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.752 -2.310 4.463 1.00 0.00 O +HETATM 53 C H2D A 3 -2.961 -1.665 -0.022 1.00 0.00 C +HETATM 54 O H2D A 3 -4.084 -1.694 -0.369 1.00 0.00 O +HETATM 55 N H2D A 4 -2.027 -2.435 -0.505 1.00 0.00 N +HETATM 56 H H2D A 4 -1.027 -2.216 -0.442 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.548 -3.770 -1.076 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.392 -4.125 -0.616 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.885 -3.493 -2.575 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.603 -2.664 -2.720 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.993 -3.057 -3.060 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.327 -4.696 -3.423 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.502 -5.432 -3.305 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.291 -6.644 -3.739 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -5.063 -7.409 -3.592 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -3.022 -6.779 -4.153 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.580 -7.613 -4.458 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.423 -5.519 -4.023 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.334 -5.282 -4.092 1.00 0.00 H +HETATM 70 P H2D A 4 -6.125 -4.785 -2.738 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.037 -3.453 -3.293 1.00 0.00 O +HETATM 72 O2P H2D A 4 -7.049 -5.681 -3.497 1.00 0.00 O +HETATM 73 O3P H2D A 4 -6.107 -4.910 -1.229 1.00 0.00 O +HETATM 74 C H2D A 4 -1.694 -5.054 -0.789 1.00 0.00 C +HETATM 75 O H2D A 4 -2.183 -6.217 -0.851 1.00 0.00 O +ATOM 76 N ALA A 5 -0.409 -4.891 -0.425 1.00 0.00 N +ATOM 77 H ALA A 5 -0.110 -3.935 -0.368 1.00 0.00 H +ATOM 78 CA ALA A 5 0.451 -5.967 0.228 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.214 -6.497 0.865 1.00 0.00 H +ATOM 80 CB ALA A 5 0.972 -6.962 -0.851 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.394 -6.429 -1.640 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.687 -7.628 -0.453 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.182 -7.560 -1.218 1.00 0.00 H +ATOM 84 C ALA A 5 1.553 -5.350 1.182 1.00 0.00 C +ATOM 85 O ALA A 5 2.586 -6.043 1.350 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.425 -4.170 1.645 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 0.025 1.394 -0.899 1.00 0.00 N -ATOM 89 H ALA B 1 0.605 0.649 -1.274 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.961 1.128 -1.095 1.00 0.00 H -ATOM 91 H3 ALA B 1 0.075 1.361 0.122 1.00 0.00 H -ATOM 92 CA ALA B 1 0.428 2.766 -1.355 1.00 0.00 C -ATOM 93 HA ALA B 1 0.350 2.775 -2.381 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.549 3.844 -0.900 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.262 4.841 -1.349 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -1.511 3.499 -1.328 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -0.591 3.781 0.152 1.00 0.00 H -ATOM 98 C ALA B 1 1.883 3.013 -0.884 1.00 0.00 C -ATOM 99 O ALA B 1 2.663 2.136 -1.170 1.00 0.00 O -HETATM 100 N H2D B 2 2.205 4.222 -0.376 1.00 0.00 N -HETATM 101 H H2D B 2 1.527 4.934 -0.126 1.00 0.00 H -HETATM 102 CA H2D B 2 3.626 4.596 -0.227 1.00 0.00 C -HETATM 103 HA H2D B 2 4.251 3.867 -0.804 1.00 0.00 H -HETATM 104 CB H2D B 2 3.963 5.996 -0.804 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.182 6.271 -1.528 1.00 0.00 H -HETATM 106 HB3 H2D B 2 3.851 6.746 0.003 1.00 0.00 H -HETATM 107 CG H2D B 2 5.368 6.105 -1.399 1.00 0.00 C -HETATM 108 ND1 H2D B 2 5.745 7.025 -2.391 1.00 0.00 N -HETATM 109 CE1 H2D B 2 7.015 6.628 -2.767 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.562 7.077 -3.573 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.496 5.665 -1.886 1.00 0.00 N -HETATM 112 HE2 H2D B 2 8.300 5.149 -1.981 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.430 5.279 -1.180 1.00 0.00 C -HETATM 114 HD2 H2D B 2 6.528 4.466 -0.396 1.00 0.00 H -HETATM 115 P H2D B 2 4.812 8.588 -2.969 1.00 0.00 P -HETATM 116 O1P H2D B 2 3.859 9.005 -1.923 1.00 0.00 O -HETATM 117 O2P H2D B 2 6.122 9.228 -3.034 1.00 0.00 O -HETATM 118 O3P H2D B 2 4.262 7.946 -4.208 1.00 0.00 O -HETATM 119 C H2D B 2 4.115 4.250 1.269 1.00 0.00 C -HETATM 120 O H2D B 2 5.075 4.920 1.701 1.00 0.00 O -HETATM 121 N H2D B 3 3.637 3.166 1.883 1.00 0.00 N -HETATM 122 H H2D B 3 2.772 2.727 1.555 1.00 0.00 H -HETATM 123 CA H2D B 3 4.516 2.375 2.759 1.00 0.00 C -HETATM 124 HA H2D B 3 5.098 3.103 3.300 1.00 0.00 H -HETATM 125 CB H2D B 3 3.642 1.589 3.759 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.234 1.140 4.548 1.00 0.00 H -HETATM 127 HB3 H2D B 3 2.938 2.279 4.250 1.00 0.00 H -HETATM 128 CG H2D B 3 2.860 0.367 3.190 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.480 0.441 2.901 1.00 0.00 N -HETATM 130 CE1 H2D B 3 1.212 -0.794 2.442 1.00 0.00 C -HETATM 131 HE1 H2D B 3 0.263 -1.116 2.044 1.00 0.00 H -HETATM 132 NE2 H2D B 3 2.283 -1.614 2.462 1.00 0.00 N -HETATM 133 HE2 H2D B 3 2.254 -2.620 2.225 1.00 0.00 H -HETATM 134 CD2 H2D B 3 3.297 -0.892 2.954 1.00 0.00 C -HETATM 135 HD2 H2D B 3 4.277 -1.234 3.203 1.00 0.00 H -HETATM 136 P H2D B 3 0.442 1.935 3.024 1.00 0.00 P -HETATM 137 O1P H2D B 3 0.970 2.090 1.676 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.690 1.047 3.151 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.312 3.220 3.796 1.00 0.00 O -HETATM 140 C H2D B 3 5.399 1.311 2.035 1.00 0.00 C -HETATM 141 O H2D B 3 6.144 0.565 2.645 1.00 0.00 O -HETATM 142 N H2D B 4 5.201 1.151 0.701 1.00 0.00 N -HETATM 143 H H2D B 4 4.573 1.805 0.272 1.00 0.00 H -HETATM 144 CA H2D B 4 5.413 -0.090 -0.015 1.00 0.00 C -HETATM 145 HA H2D B 4 5.749 -0.848 0.712 1.00 0.00 H -HETATM 146 CB H2D B 4 3.990 -0.452 -0.509 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.148 -0.237 0.195 1.00 0.00 H -HETATM 148 HB3 H2D B 4 3.853 0.128 -1.474 1.00 0.00 H -HETATM 149 CG H2D B 4 3.748 -1.929 -0.684 1.00 0.00 C -HETATM 150 ND1 H2D B 4 2.708 -2.505 -1.361 1.00 0.00 N -HETATM 151 CE1 H2D B 4 2.663 -3.806 -1.017 1.00 0.00 C -HETATM 152 HE1 H2D B 4 1.890 -4.429 -1.330 1.00 0.00 H -HETATM 153 NE2 H2D B 4 3.566 -4.063 -0.052 1.00 0.00 N -HETATM 154 HE2 H2D B 4 3.559 -4.904 0.628 1.00 0.00 H -HETATM 155 CD2 H2D B 4 4.272 -2.878 0.132 1.00 0.00 C -HETATM 156 HD2 H2D B 4 4.907 -2.794 0.972 1.00 0.00 H -HETATM 157 P H2D B 4 1.351 -1.609 -2.221 1.00 0.00 P -HETATM 158 O1P H2D B 4 1.169 -0.228 -2.810 1.00 0.00 O -HETATM 159 O2P H2D B 4 1.170 -2.784 -3.088 1.00 0.00 O -HETATM 160 O3P H2D B 4 0.843 -1.763 -0.847 1.00 0.00 O -HETATM 161 C H2D B 4 6.458 -0.069 -1.161 1.00 0.00 C -HETATM 162 O H2D B 4 6.745 -1.090 -1.680 1.00 0.00 O -ATOM 163 N ALA B 5 7.138 1.048 -1.476 1.00 0.00 N -ATOM 164 H ALA B 5 6.905 1.907 -1.030 1.00 0.00 H -ATOM 165 CA ALA B 5 8.135 1.148 -2.530 1.00 0.00 C -ATOM 166 HA ALA B 5 8.613 0.145 -2.661 1.00 0.00 H -ATOM 167 CB ALA B 5 7.375 1.406 -3.825 1.00 0.00 C -ATOM 168 HB1 ALA B 5 6.888 2.336 -3.750 1.00 0.00 H -ATOM 169 HB2 ALA B 5 8.077 1.404 -4.644 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.646 0.612 -3.999 1.00 0.00 H -ATOM 171 C ALA B 5 9.348 1.995 -2.212 1.00 0.00 C -ATOM 172 O ALA B 5 10.469 1.485 -2.444 1.00 0.00 O -ATOM 173 OXT ALA B 5 9.154 3.097 -1.597 1.00 0.00 O +ATOM 88 N ALA B 1 0.096 1.671 -0.329 1.00 0.00 N +ATOM 89 H ALA B 1 0.708 0.894 -0.589 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.853 1.398 -0.683 1.00 0.00 H +ATOM 91 H3 ALA B 1 -0.038 1.634 0.692 1.00 0.00 H +ATOM 92 CA ALA B 1 0.609 3.004 -0.819 1.00 0.00 C +ATOM 93 HA ALA B 1 0.524 3.034 -1.833 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.292 4.127 -0.380 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.349 4.100 0.673 1.00 0.00 H +ATOM 96 HB2 ALA B 1 -0.059 5.102 -0.805 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.245 3.769 -0.810 1.00 0.00 H +ATOM 98 C ALA B 1 2.083 3.156 -0.372 1.00 0.00 C +ATOM 99 O ALA B 1 2.800 2.194 -0.444 1.00 0.00 O +HETATM 100 N H2D B 2 2.541 4.400 -0.151 1.00 0.00 N +HETATM 101 H H2D B 2 1.917 5.187 -0.134 1.00 0.00 H +HETATM 102 CA H2D B 2 3.992 4.689 -0.062 1.00 0.00 C +HETATM 103 HA H2D B 2 4.462 3.953 -0.757 1.00 0.00 H +HETATM 104 CB H2D B 2 4.322 6.120 -0.585 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.456 6.493 -1.153 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.362 6.806 0.289 1.00 0.00 H +HETATM 107 CG H2D B 2 5.640 6.152 -1.348 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.021 7.174 -2.226 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.128 6.727 -2.900 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.551 7.226 -3.747 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.597 5.587 -2.284 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.268 5.005 -2.609 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.597 5.194 -1.479 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.731 4.266 -0.859 1.00 0.00 H +HETATM 115 P H2D B 2 5.215 8.869 -2.507 1.00 0.00 P +HETATM 116 O1P H2D B 2 4.923 9.410 -1.161 1.00 0.00 O +HETATM 117 O2P H2D B 2 6.247 9.524 -3.319 1.00 0.00 O +HETATM 118 O3P H2D B 2 4.088 8.236 -3.272 1.00 0.00 O +HETATM 119 C H2D B 2 4.618 4.192 1.346 1.00 0.00 C +HETATM 120 O H2D B 2 5.737 4.664 1.644 1.00 0.00 O +HETATM 121 N H2D B 3 4.094 3.192 2.035 1.00 0.00 N +HETATM 122 H H2D B 3 3.107 2.892 1.863 1.00 0.00 H +HETATM 123 CA H2D B 3 4.912 2.298 2.866 1.00 0.00 C +HETATM 124 HA H2D B 3 5.555 2.920 3.455 1.00 0.00 H +HETATM 125 CB H2D B 3 3.933 1.564 3.797 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.426 1.077 4.605 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.220 2.312 4.159 1.00 0.00 H +HETATM 128 CG H2D B 3 3.098 0.376 3.182 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.686 0.480 2.974 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.342 -0.749 2.474 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.373 -1.057 2.094 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.403 -1.578 2.351 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.342 -2.581 2.083 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.466 -0.887 2.826 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.443 -1.284 2.988 1.00 0.00 H +HETATM 136 P H2D B 3 0.618 1.933 3.118 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.306 2.995 2.368 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.572 1.500 2.416 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.546 2.104 4.619 1.00 0.00 O +HETATM 140 C H2D B 3 5.697 1.207 2.087 1.00 0.00 C +HETATM 141 O H2D B 3 6.440 0.406 2.637 1.00 0.00 O +HETATM 142 N H2D B 4 5.365 1.109 0.779 1.00 0.00 N +HETATM 143 H H2D B 4 4.646 1.752 0.482 1.00 0.00 H +HETATM 144 CA H2D B 4 5.495 -0.106 0.001 1.00 0.00 C +HETATM 145 HA H2D B 4 5.788 -0.938 0.686 1.00 0.00 H +HETATM 146 CB H2D B 4 4.061 -0.388 -0.472 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.257 -0.237 0.247 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.941 0.252 -1.366 1.00 0.00 H +HETATM 149 CG H2D B 4 3.730 -1.831 -0.793 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.578 -2.269 -1.421 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.511 -3.587 -1.282 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.659 -4.125 -1.518 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.532 -4.059 -0.535 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.411 -4.857 0.170 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.367 -2.936 -0.313 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.150 -3.015 0.377 1.00 0.00 H +HETATM 157 P H2D B 4 1.052 -1.322 -1.744 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.469 -0.011 -2.354 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.328 -2.287 -2.577 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.567 -1.191 -0.371 1.00 0.00 O +HETATM 161 C H2D B 4 6.551 -0.102 -1.163 1.00 0.00 C +HETATM 162 O H2D B 4 6.817 -1.147 -1.638 1.00 0.00 O +ATOM 163 N ALA B 5 7.269 0.988 -1.549 1.00 0.00 N +ATOM 164 H ALA B 5 7.144 1.863 -1.091 1.00 0.00 H +ATOM 165 CA ALA B 5 8.225 0.987 -2.661 1.00 0.00 C +ATOM 166 HA ALA B 5 8.696 -0.010 -2.784 1.00 0.00 H +ATOM 167 CB ALA B 5 7.369 1.211 -3.919 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.875 2.128 -3.809 1.00 0.00 H +ATOM 169 HB2 ALA B 5 8.048 1.258 -4.757 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.652 0.398 -4.074 1.00 0.00 H +ATOM 171 C ALA B 5 9.456 1.824 -2.406 1.00 0.00 C +ATOM 172 O ALA B 5 9.403 3.056 -2.731 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.455 1.253 -1.904 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -6.596 -2.059 -0.932 1.00 0.00 N -ATOM 2 H ALA A 1 -6.987 -2.584 -0.166 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.636 -1.834 -0.761 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.759 -2.641 -1.783 1.00 0.00 H -ATOM 5 CA ALA A 1 -7.301 -0.763 -1.154 1.00 0.00 C -ATOM 6 HA ALA A 1 -7.680 -0.737 -2.171 1.00 0.00 H -ATOM 7 CB ALA A 1 -8.574 -0.606 -0.338 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -8.306 -0.298 0.689 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -9.207 0.222 -0.722 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -9.146 -1.517 -0.378 1.00 0.00 H -ATOM 11 C ALA A 1 -6.299 0.409 -1.119 1.00 0.00 C -ATOM 12 O ALA A 1 -5.818 0.741 -2.208 1.00 0.00 O -HETATM 13 N H2D A 2 -6.172 1.112 0.005 1.00 0.00 N -HETATM 14 H H2D A 2 -6.529 0.747 0.857 1.00 0.00 H -HETATM 15 CA H2D A 2 -5.052 2.035 0.266 1.00 0.00 C -HETATM 16 HA H2D A 2 -4.905 2.775 -0.574 1.00 0.00 H -HETATM 17 CB H2D A 2 -5.335 2.860 1.517 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -6.239 3.431 1.357 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -5.575 2.235 2.407 1.00 0.00 H -HETATM 20 CG H2D A 2 -4.254 3.793 1.929 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -4.218 5.169 1.686 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -2.947 5.532 2.004 1.00 0.00 C -HETATM 23 HE1 H2D A 2 -2.670 6.569 2.017 1.00 0.00 H -HETATM 24 NE2 H2D A 2 -2.172 4.493 2.469 1.00 0.00 N -HETATM 25 HE2 H2D A 2 -1.236 4.467 2.774 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -3.050 3.381 2.492 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -2.837 2.414 2.821 1.00 0.00 H -HETATM 28 P H2D A 2 -5.521 6.239 0.915 1.00 0.00 P -HETATM 29 O1P H2D A 2 -6.897 6.046 1.425 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.757 7.422 1.290 1.00 0.00 O -HETATM 31 O3P H2D A 2 -5.152 5.429 -0.251 1.00 0.00 O -HETATM 32 C H2D A 2 -3.744 1.225 0.535 1.00 0.00 C -HETATM 33 O H2D A 2 -2.697 1.523 -0.076 1.00 0.00 O -HETATM 34 N H2D A 3 -3.738 0.195 1.371 1.00 0.00 N -HETATM 35 H H2D A 3 -4.717 -0.083 1.646 1.00 0.00 H -HETATM 36 CA H2D A 3 -2.682 -0.805 1.382 1.00 0.00 C -HETATM 37 HA H2D A 3 -1.776 -0.192 1.363 1.00 0.00 H -HETATM 38 CB H2D A 3 -2.644 -1.646 2.637 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -1.583 -1.621 2.812 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -3.108 -1.198 3.505 1.00 0.00 H -HETATM 41 CG H2D A 3 -3.227 -3.057 2.605 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -4.530 -3.455 2.398 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -4.455 -4.742 2.050 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -5.173 -5.155 1.423 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -3.156 -5.159 1.971 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -2.771 -5.912 1.387 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -2.399 -4.101 2.371 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -1.286 -4.052 2.174 1.00 0.00 H -HETATM 49 P H2D A 3 -6.077 -2.424 2.486 1.00 0.00 P -HETATM 50 O1P H2D A 3 -6.291 -1.021 2.134 1.00 0.00 O -HETATM 51 O2P H2D A 3 -6.661 -3.407 1.566 1.00 0.00 O -HETATM 52 O3P H2D A 3 -5.892 -2.792 3.918 1.00 0.00 O -HETATM 53 C H2D A 3 -2.881 -1.707 0.133 1.00 0.00 C -HETATM 54 O H2D A 3 -3.965 -1.660 -0.403 1.00 0.00 O -HETATM 55 N H2D A 4 -1.961 -2.616 -0.287 1.00 0.00 N -HETATM 56 H H2D A 4 -1.018 -2.462 0.017 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.322 -3.723 -1.143 1.00 0.00 C -HETATM 58 HA H2D A 4 -3.321 -4.060 -0.856 1.00 0.00 H -HETATM 59 CB H2D A 4 -2.360 -3.282 -2.591 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -3.204 -2.554 -2.797 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -1.399 -2.771 -2.769 1.00 0.00 H -HETATM 62 CG H2D A 4 -2.595 -4.412 -3.526 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -3.830 -5.007 -3.805 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.513 -6.165 -4.406 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.253 -6.707 -4.866 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.192 -6.243 -4.651 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -1.733 -7.073 -4.966 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -1.543 -5.195 -4.038 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -0.490 -5.018 -3.907 1.00 0.00 H -HETATM 70 P H2D A 4 -5.599 -4.342 -3.450 1.00 0.00 P -HETATM 71 O1P H2D A 4 -6.179 -5.242 -4.535 1.00 0.00 O -HETATM 72 O2P H2D A 4 -5.320 -4.892 -2.096 1.00 0.00 O -HETATM 73 O3P H2D A 4 -6.139 -2.963 -3.414 1.00 0.00 O -HETATM 74 C H2D A 4 -1.484 -4.981 -0.888 1.00 0.00 C -HETATM 75 O H2D A 4 -1.921 -6.114 -1.196 1.00 0.00 O -ATOM 76 N ALA A 5 -0.315 -4.871 -0.195 1.00 0.00 N -ATOM 77 H ALA A 5 0.149 -3.973 -0.158 1.00 0.00 H -ATOM 78 CA ALA A 5 0.389 -6.027 0.549 1.00 0.00 C -ATOM 79 HA ALA A 5 -0.270 -6.560 1.246 1.00 0.00 H -ATOM 80 CB ALA A 5 0.929 -7.068 -0.471 1.00 0.00 C -ATOM 81 HB1 ALA A 5 1.891 -6.754 -0.910 1.00 0.00 H -ATOM 82 HB2 ALA A 5 1.057 -8.025 0.045 1.00 0.00 H -ATOM 83 HB3 ALA A 5 0.189 -7.188 -1.251 1.00 0.00 H -ATOM 84 C ALA A 5 1.476 -5.510 1.586 1.00 0.00 C -ATOM 85 O ALA A 5 2.598 -6.053 1.554 1.00 0.00 O -ATOM 86 OXT ALA A 5 1.231 -4.409 2.129 1.00 0.00 O +ATOM 1 N ALA A 1 -6.555 -2.208 -0.540 1.00 0.00 N +ATOM 2 H ALA A 1 -5.598 -2.339 -0.895 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.096 -3.079 -0.751 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.528 -2.115 0.442 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.186 -1.062 -1.271 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.296 -1.337 -2.305 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.628 -0.744 -0.831 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.561 -0.198 0.152 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -9.113 -0.064 -1.556 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.197 -1.661 -0.809 1.00 0.00 H +ATOM 11 C ALA A 1 -6.285 0.222 -1.286 1.00 0.00 C +ATOM 12 O ALA A 1 -5.886 0.558 -2.435 1.00 0.00 O +HETATM 13 N H2D A 2 -6.184 0.981 -0.191 1.00 0.00 N +HETATM 14 H H2D A 2 -6.429 0.595 0.698 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.166 2.003 -0.030 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.135 2.709 -0.915 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.452 2.885 1.170 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.374 3.424 1.023 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.681 2.266 2.072 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.400 3.873 1.544 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.467 5.269 1.341 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -3.236 5.720 1.743 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -3.022 6.763 1.698 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.368 4.711 2.082 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.444 4.774 2.379 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.139 3.530 2.015 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -2.826 2.566 2.270 1.00 0.00 H +HETATM 28 P H2D A 2 -5.777 6.277 0.534 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.952 6.085 1.435 1.00 0.00 O +HETATM 30 O2P H2D A 2 -5.118 7.583 0.529 1.00 0.00 O +HETATM 31 O3P H2D A 2 -5.913 5.508 -0.708 1.00 0.00 O +HETATM 32 C H2D A 2 -3.790 1.296 0.184 1.00 0.00 C +HETATM 33 O H2D A 2 -2.815 1.673 -0.480 1.00 0.00 O +HETATM 34 N H2D A 3 -3.627 0.300 1.025 1.00 0.00 N +HETATM 35 H H2D A 3 -4.557 -0.054 1.385 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.586 -0.675 0.990 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.682 -0.085 0.859 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.530 -1.393 2.330 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.479 -1.346 2.524 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -2.954 -0.821 3.171 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.126 -2.796 2.471 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.429 -3.229 2.335 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.386 -4.535 2.076 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.148 -4.999 1.533 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.094 -4.938 1.962 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -2.746 -5.732 1.405 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.315 -3.866 2.267 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.202 -3.826 1.994 1.00 0.00 H +HETATM 49 P H2D A 3 -5.974 -2.344 2.753 1.00 0.00 P +HETATM 50 O1P H2D A 3 -5.866 -1.062 2.033 1.00 0.00 O +HETATM 51 O2P H2D A 3 -6.822 -3.322 2.092 1.00 0.00 O +HETATM 52 O3P H2D A 3 -5.984 -2.314 4.221 1.00 0.00 O +HETATM 53 C H2D A 3 -2.891 -1.679 -0.174 1.00 0.00 C +HETATM 54 O H2D A 3 -3.994 -1.594 -0.659 1.00 0.00 O +HETATM 55 N H2D A 4 -2.070 -2.680 -0.547 1.00 0.00 N +HETATM 56 H H2D A 4 -1.083 -2.490 -0.334 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.533 -3.891 -1.222 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.514 -4.126 -0.842 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.740 -3.652 -2.721 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.522 -2.870 -2.910 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.745 -3.391 -3.131 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.210 -4.882 -3.455 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.478 -5.463 -3.507 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.261 -6.692 -3.986 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -5.073 -7.330 -4.187 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -2.994 -6.848 -4.364 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.564 -7.740 -4.539 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.269 -5.755 -3.979 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.198 -5.582 -3.929 1.00 0.00 H +HETATM 70 P H2D A 4 -6.087 -4.856 -2.764 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.419 -3.543 -3.334 1.00 0.00 O +HETATM 72 O2P H2D A 4 -6.931 -5.976 -3.327 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.822 -4.887 -1.293 1.00 0.00 O +HETATM 74 C H2D A 4 -1.719 -5.130 -0.801 1.00 0.00 C +HETATM 75 O H2D A 4 -2.201 -6.265 -0.900 1.00 0.00 O +ATOM 76 N ALA A 5 -0.472 -4.966 -0.251 1.00 0.00 N +ATOM 77 H ALA A 5 -0.016 -4.076 -0.311 1.00 0.00 H +ATOM 78 CA ALA A 5 0.412 -6.085 0.320 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.098 -6.727 1.037 1.00 0.00 H +ATOM 80 CB ALA A 5 0.878 -6.947 -0.869 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.595 -6.406 -1.496 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.322 -7.870 -0.545 1.00 0.00 H +ATOM 83 HB3 ALA A 5 -0.024 -7.165 -1.437 1.00 0.00 H +ATOM 84 C ALA A 5 1.548 -5.494 1.277 1.00 0.00 C +ATOM 85 O ALA A 5 2.695 -5.962 1.154 1.00 0.00 O +ATOM 86 OXT ALA A 5 1.251 -4.457 1.919 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 0.122 1.372 -0.740 1.00 0.00 N -ATOM 89 H ALA B 1 0.649 0.628 -1.191 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.912 1.236 -0.712 1.00 0.00 H -ATOM 91 H3 ALA B 1 0.386 1.334 0.207 1.00 0.00 H -ATOM 92 CA ALA B 1 0.565 2.590 -1.408 1.00 0.00 C -ATOM 93 HA ALA B 1 0.600 2.352 -2.442 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.503 3.665 -1.153 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.213 4.677 -1.537 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -1.373 3.309 -1.785 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -0.812 3.810 -0.147 1.00 0.00 H -ATOM 98 C ALA B 1 2.021 3.034 -0.995 1.00 0.00 C -ATOM 99 O ALA B 1 2.978 2.310 -1.120 1.00 0.00 O -HETATM 100 N H2D B 2 2.219 4.158 -0.316 1.00 0.00 N -HETATM 101 H H2D B 2 1.439 4.619 0.100 1.00 0.00 H -HETATM 102 CA H2D B 2 3.634 4.649 0.039 1.00 0.00 C -HETATM 103 HA H2D B 2 4.281 4.072 -0.563 1.00 0.00 H -HETATM 104 CB H2D B 2 3.890 6.154 -0.448 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.208 6.449 -1.216 1.00 0.00 H -HETATM 106 HB3 H2D B 2 3.799 6.888 0.342 1.00 0.00 H -HETATM 107 CG H2D B 2 5.236 6.262 -1.134 1.00 0.00 C -HETATM 108 ND1 H2D B 2 5.635 7.174 -2.173 1.00 0.00 N -HETATM 109 CE1 H2D B 2 6.734 6.645 -2.715 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.186 7.060 -3.547 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.067 5.530 -2.036 1.00 0.00 N -HETATM 112 HE2 H2D B 2 7.724 4.837 -2.346 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.217 5.330 -1.022 1.00 0.00 C -HETATM 114 HD2 H2D B 2 6.195 4.536 -0.315 1.00 0.00 H -HETATM 115 P H2D B 2 4.803 8.708 -2.849 1.00 0.00 P -HETATM 116 O1P H2D B 2 3.944 9.065 -1.723 1.00 0.00 O -HETATM 117 O2P H2D B 2 5.755 9.719 -3.245 1.00 0.00 O -HETATM 118 O3P H2D B 2 4.170 8.041 -3.966 1.00 0.00 O -HETATM 119 C H2D B 2 4.126 4.316 1.378 1.00 0.00 C -HETATM 120 O H2D B 2 5.006 4.921 1.958 1.00 0.00 O -HETATM 121 N H2D B 3 3.660 3.162 1.864 1.00 0.00 N -HETATM 122 H H2D B 3 2.774 2.756 1.512 1.00 0.00 H -HETATM 123 CA H2D B 3 4.468 2.356 2.771 1.00 0.00 C -HETATM 124 HA H2D B 3 5.256 2.960 3.314 1.00 0.00 H -HETATM 125 CB H2D B 3 3.623 1.529 3.779 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.319 1.123 4.497 1.00 0.00 H -HETATM 127 HB3 H2D B 3 3.016 2.184 4.321 1.00 0.00 H -HETATM 128 CG H2D B 3 2.788 0.385 3.190 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.479 0.631 2.640 1.00 0.00 N -HETATM 130 CE1 H2D B 3 1.123 -0.633 2.114 1.00 0.00 C -HETATM 131 HE1 H2D B 3 0.119 -0.894 1.858 1.00 0.00 H -HETATM 132 NE2 H2D B 3 2.058 -1.575 2.387 1.00 0.00 N -HETATM 133 HE2 H2D B 3 1.959 -2.589 2.147 1.00 0.00 H -HETATM 134 CD2 H2D B 3 3.147 -0.963 2.998 1.00 0.00 C -HETATM 135 HD2 H2D B 3 4.035 -1.495 3.253 1.00 0.00 H -HETATM 136 P H2D B 3 0.406 2.043 2.985 1.00 0.00 P -HETATM 137 O1P H2D B 3 1.031 1.984 1.695 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.720 1.134 3.149 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.308 3.421 3.625 1.00 0.00 O -HETATM 140 C H2D B 3 5.356 1.342 1.963 1.00 0.00 C -HETATM 141 O H2D B 3 6.216 0.734 2.568 1.00 0.00 O -HETATM 142 N H2D B 4 5.130 1.125 0.692 1.00 0.00 N -HETATM 143 H H2D B 4 4.486 1.710 0.231 1.00 0.00 H -HETATM 144 CA H2D B 4 5.395 -0.141 0.008 1.00 0.00 C -HETATM 145 HA H2D B 4 5.695 -0.914 0.748 1.00 0.00 H -HETATM 146 CB H2D B 4 4.045 -0.490 -0.609 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.255 -0.096 0.085 1.00 0.00 H -HETATM 148 HB3 H2D B 4 3.930 -0.066 -1.660 1.00 0.00 H -HETATM 149 CG H2D B 4 3.774 -1.964 -0.623 1.00 0.00 C -HETATM 150 ND1 H2D B 4 2.656 -2.478 -1.216 1.00 0.00 N -HETATM 151 CE1 H2D B 4 2.642 -3.770 -0.884 1.00 0.00 C -HETATM 152 HE1 H2D B 4 1.943 -4.480 -1.167 1.00 0.00 H -HETATM 153 NE2 H2D B 4 3.614 -4.101 -0.068 1.00 0.00 N -HETATM 154 HE2 H2D B 4 3.609 -4.945 0.510 1.00 0.00 H -HETATM 155 CD2 H2D B 4 4.398 -2.989 0.085 1.00 0.00 C -HETATM 156 HD2 H2D B 4 5.251 -2.847 0.640 1.00 0.00 H -HETATM 157 P H2D B 4 1.267 -1.623 -2.095 1.00 0.00 P -HETATM 158 O1P H2D B 4 1.611 -0.373 -2.771 1.00 0.00 O -HETATM 159 O2P H2D B 4 1.026 -2.902 -2.875 1.00 0.00 O -HETATM 160 O3P H2D B 4 0.707 -1.547 -0.736 1.00 0.00 O -HETATM 161 C H2D B 4 6.589 -0.221 -1.091 1.00 0.00 C -HETATM 162 O H2D B 4 6.847 -1.368 -1.491 1.00 0.00 O -ATOM 163 N ALA B 5 7.124 0.945 -1.485 1.00 0.00 N -ATOM 164 H ALA B 5 6.834 1.787 -1.019 1.00 0.00 H -ATOM 165 CA ALA B 5 8.036 1.118 -2.663 1.00 0.00 C -ATOM 166 HA ALA B 5 8.476 0.130 -2.830 1.00 0.00 H -ATOM 167 CB ALA B 5 7.083 1.474 -3.821 1.00 0.00 C -ATOM 168 HB1 ALA B 5 6.509 2.388 -3.617 1.00 0.00 H -ATOM 169 HB2 ALA B 5 7.687 1.603 -4.672 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.349 0.696 -4.033 1.00 0.00 H -ATOM 171 C ALA B 5 9.194 2.180 -2.431 1.00 0.00 C -ATOM 172 O ALA B 5 10.422 1.779 -2.243 1.00 0.00 O -ATOM 173 OXT ALA B 5 8.874 3.370 -2.475 1.00 0.00 O +ATOM 88 N ALA B 1 0.067 1.841 -0.238 1.00 0.00 N +ATOM 89 H ALA B 1 0.634 1.058 -0.465 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.937 1.660 -0.402 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.125 1.900 0.739 1.00 0.00 H +ATOM 92 CA ALA B 1 0.642 3.030 -0.914 1.00 0.00 C +ATOM 93 HA ALA B 1 0.667 2.843 -1.957 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.274 4.227 -0.660 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.492 4.462 0.342 1.00 0.00 H +ATOM 96 HB2 ALA B 1 0.120 5.055 -1.239 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.177 3.894 -1.195 1.00 0.00 H +ATOM 98 C ALA B 1 2.127 3.302 -0.530 1.00 0.00 C +ATOM 99 O ALA B 1 2.885 2.384 -0.476 1.00 0.00 O +HETATM 100 N H2D B 2 2.559 4.487 -0.122 1.00 0.00 N +HETATM 101 H H2D B 2 1.962 5.252 0.020 1.00 0.00 H +HETATM 102 CA H2D B 2 4.038 4.700 0.104 1.00 0.00 C +HETATM 103 HA H2D B 2 4.537 4.087 -0.595 1.00 0.00 H +HETATM 104 CB H2D B 2 4.385 6.204 -0.324 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.618 6.632 -0.946 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.508 6.901 0.487 1.00 0.00 H +HETATM 107 CG H2D B 2 5.570 6.240 -1.234 1.00 0.00 C +HETATM 108 ND1 H2D B 2 5.886 7.236 -2.215 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.036 6.848 -2.783 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.527 7.396 -3.507 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.449 5.692 -2.177 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.117 5.052 -2.488 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.595 5.371 -1.201 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.651 4.623 -0.453 1.00 0.00 H +HETATM 115 P H2D B 2 5.042 8.920 -2.454 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.147 9.528 -1.133 1.00 0.00 O +HETATM 117 O2P H2D B 2 5.883 9.470 -3.478 1.00 0.00 O +HETATM 118 O3P H2D B 2 3.720 8.534 -2.897 1.00 0.00 O +HETATM 119 C H2D B 2 4.650 4.235 1.379 1.00 0.00 C +HETATM 120 O H2D B 2 5.659 4.753 1.847 1.00 0.00 O +HETATM 121 N H2D B 3 4.085 3.197 1.982 1.00 0.00 N +HETATM 122 H H2D B 3 3.091 2.967 1.692 1.00 0.00 H +HETATM 123 CA H2D B 3 4.836 2.276 2.809 1.00 0.00 C +HETATM 124 HA H2D B 3 5.694 2.814 3.299 1.00 0.00 H +HETATM 125 CB H2D B 3 3.937 1.503 3.804 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.602 1.093 4.557 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.348 2.183 4.335 1.00 0.00 H +HETATM 128 CG H2D B 3 3.055 0.408 3.232 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.699 0.595 2.766 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.350 -0.701 2.365 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.361 -0.969 1.979 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.351 -1.587 2.510 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.239 -2.617 2.347 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.444 -0.913 3.021 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.353 -1.398 3.251 1.00 0.00 H +HETATM 136 P H2D B 3 0.542 1.987 3.107 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.199 3.006 2.283 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.584 1.389 2.403 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.621 2.158 4.580 1.00 0.00 O +HETATM 140 C H2D B 3 5.625 1.213 1.951 1.00 0.00 C +HETATM 141 O H2D B 3 6.484 0.539 2.488 1.00 0.00 O +HETATM 142 N H2D B 4 5.375 1.086 0.662 1.00 0.00 N +HETATM 143 H H2D B 4 4.814 1.759 0.215 1.00 0.00 H +HETATM 144 CA H2D B 4 5.509 -0.192 -0.033 1.00 0.00 C +HETATM 145 HA H2D B 4 5.754 -0.992 0.705 1.00 0.00 H +HETATM 146 CB H2D B 4 4.124 -0.404 -0.625 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.377 -0.052 0.111 1.00 0.00 H +HETATM 148 HB3 H2D B 4 3.955 0.283 -1.535 1.00 0.00 H +HETATM 149 CG H2D B 4 3.746 -1.874 -0.879 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.514 -2.310 -1.253 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.518 -3.625 -1.093 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.713 -4.285 -1.188 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.606 -4.075 -0.554 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.623 -4.893 0.046 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.406 -2.977 -0.385 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.363 -2.878 0.015 1.00 0.00 H +HETATM 157 P H2D B 4 1.046 -1.357 -1.806 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.623 -0.114 -2.287 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.518 -2.401 -2.802 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.404 -1.305 -0.460 1.00 0.00 O +HETATM 161 C H2D B 4 6.677 -0.344 -1.138 1.00 0.00 C +HETATM 162 O H2D B 4 6.902 -1.495 -1.488 1.00 0.00 O +ATOM 163 N ALA B 5 7.258 0.781 -1.586 1.00 0.00 N +ATOM 164 H ALA B 5 7.066 1.644 -1.095 1.00 0.00 H +ATOM 165 CA ALA B 5 8.123 0.932 -2.803 1.00 0.00 C +ATOM 166 HA ALA B 5 8.564 -0.072 -2.956 1.00 0.00 H +ATOM 167 CB ALA B 5 7.147 1.293 -3.943 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.527 2.158 -3.714 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.712 1.455 -4.813 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.439 0.484 -4.140 1.00 0.00 H +ATOM 171 C ALA B 5 9.247 1.993 -2.498 1.00 0.00 C +ATOM 172 O ALA B 5 8.819 3.129 -2.407 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.497 1.653 -2.418 1.00 0.00 O TER 174 ALA B 5 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -6.612 -2.051 -1.096 1.00 0.00 N -ATOM 2 H ALA A 1 -6.666 -2.266 -0.142 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.660 -1.985 -1.345 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.847 -2.763 -1.802 1.00 0.00 H -ATOM 5 CA ALA A 1 -7.267 -0.728 -1.423 1.00 0.00 C -ATOM 6 HA ALA A 1 -7.433 -0.799 -2.480 1.00 0.00 H -ATOM 7 CB ALA A 1 -8.584 -0.570 -0.660 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -8.318 -0.602 0.386 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -9.053 0.402 -0.882 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -9.246 -1.336 -0.974 1.00 0.00 H -ATOM 11 C ALA A 1 -6.369 0.501 -1.288 1.00 0.00 C -ATOM 12 O ALA A 1 -6.025 1.061 -2.301 1.00 0.00 O -HETATM 13 N H2D A 2 -6.072 0.941 -0.047 1.00 0.00 N -HETATM 14 H H2D A 2 -6.441 0.418 0.745 1.00 0.00 H -HETATM 15 CA H2D A 2 -5.027 1.921 0.167 1.00 0.00 C -HETATM 16 HA H2D A 2 -4.967 2.672 -0.657 1.00 0.00 H -HETATM 17 CB H2D A 2 -5.397 2.717 1.528 1.00 0.00 C -HETATM 18 HB2 H2D A 2 -6.296 3.246 1.411 1.00 0.00 H -HETATM 19 HB3 H2D A 2 -5.465 2.010 2.393 1.00 0.00 H -HETATM 20 CG H2D A 2 -4.313 3.717 1.892 1.00 0.00 C -HETATM 21 ND1 H2D A 2 -4.156 5.070 1.530 1.00 0.00 N -HETATM 22 CE1 H2D A 2 -2.900 5.465 1.978 1.00 0.00 C -HETATM 23 HE1 H2D A 2 -2.582 6.494 1.857 1.00 0.00 H -HETATM 24 NE2 H2D A 2 -2.369 4.462 2.651 1.00 0.00 N -HETATM 25 HE2 H2D A 2 -1.427 4.421 3.038 1.00 0.00 H -HETATM 26 CD2 H2D A 2 -3.185 3.352 2.552 1.00 0.00 C -HETATM 27 HD2 H2D A 2 -2.944 2.359 3.019 1.00 0.00 H -HETATM 28 P H2D A 2 -5.486 6.250 0.898 1.00 0.00 P -HETATM 29 O1P H2D A 2 -6.826 5.920 1.474 1.00 0.00 O -HETATM 30 O2P H2D A 2 -4.896 7.583 1.293 1.00 0.00 O -HETATM 31 O3P H2D A 2 -5.184 5.597 -0.401 1.00 0.00 O -HETATM 32 C H2D A 2 -3.698 1.190 0.251 1.00 0.00 C -HETATM 33 O H2D A 2 -2.699 1.539 -0.475 1.00 0.00 O -HETATM 34 N H2D A 3 -3.595 0.252 1.198 1.00 0.00 N -HETATM 35 H H2D A 3 -4.426 0.097 1.792 1.00 0.00 H -HETATM 36 CA H2D A 3 -2.601 -0.850 1.265 1.00 0.00 C -HETATM 37 HA H2D A 3 -1.582 -0.485 1.166 1.00 0.00 H -HETATM 38 CB H2D A 3 -2.772 -1.613 2.641 1.00 0.00 C -HETATM 39 HB2 H2D A 3 -1.768 -1.684 2.950 1.00 0.00 H -HETATM 40 HB3 H2D A 3 -3.315 -1.127 3.420 1.00 0.00 H -HETATM 41 CG H2D A 3 -3.343 -3.000 2.576 1.00 0.00 C -HETATM 42 ND1 H2D A 3 -4.619 -3.380 2.228 1.00 0.00 N -HETATM 43 CE1 H2D A 3 -4.562 -4.632 1.711 1.00 0.00 C -HETATM 44 HE1 H2D A 3 -5.407 -5.114 1.293 1.00 0.00 H -HETATM 45 NE2 H2D A 3 -3.274 -5.069 1.859 1.00 0.00 N -HETATM 46 HE2 H2D A 3 -2.867 -5.831 1.313 1.00 0.00 H -HETATM 47 CD2 H2D A 3 -2.478 -4.068 2.400 1.00 0.00 C -HETATM 48 HD2 H2D A 3 -1.424 -3.949 2.307 1.00 0.00 H -HETATM 49 P H2D A 3 -6.261 -2.588 2.253 1.00 0.00 P -HETATM 50 O1P H2D A 3 -6.207 -1.156 1.821 1.00 0.00 O -HETATM 51 O2P H2D A 3 -7.225 -3.387 1.502 1.00 0.00 O -HETATM 52 O3P H2D A 3 -6.139 -3.040 3.676 1.00 0.00 O -HETATM 53 C H2D A 3 -2.874 -1.778 0.051 1.00 0.00 C -HETATM 54 O H2D A 3 -4.022 -1.871 -0.377 1.00 0.00 O -HETATM 55 N H2D A 4 -1.881 -2.552 -0.338 1.00 0.00 N -HETATM 56 H H2D A 4 -0.999 -2.466 0.137 1.00 0.00 H -HETATM 57 CA H2D A 4 -2.305 -3.816 -1.061 1.00 0.00 C -HETATM 58 HA H2D A 4 -3.348 -4.063 -0.887 1.00 0.00 H -HETATM 59 CB H2D A 4 -2.353 -3.507 -2.577 1.00 0.00 C -HETATM 60 HB2 H2D A 4 -3.135 -2.809 -2.757 1.00 0.00 H -HETATM 61 HB3 H2D A 4 -1.423 -3.084 -2.861 1.00 0.00 H -HETATM 62 CG H2D A 4 -2.706 -4.653 -3.485 1.00 0.00 C -HETATM 63 ND1 H2D A 4 -3.942 -5.127 -3.845 1.00 0.00 N -HETATM 64 CE1 H2D A 4 -3.680 -6.122 -4.747 1.00 0.00 C -HETATM 65 HE1 H2D A 4 -4.421 -6.839 -5.140 1.00 0.00 H -HETATM 66 NE2 H2D A 4 -2.344 -6.391 -4.790 1.00 0.00 N -HETATM 67 HE2 H2D A 4 -1.858 -7.046 -5.410 1.00 0.00 H -HETATM 68 CD2 H2D A 4 -1.719 -5.445 -4.015 1.00 0.00 C -HETATM 69 HD2 H2D A 4 -0.620 -5.247 -3.950 1.00 0.00 H -HETATM 70 P H2D A 4 -5.631 -4.453 -3.566 1.00 0.00 P -HETATM 71 O1P H2D A 4 -6.313 -5.501 -4.361 1.00 0.00 O -HETATM 72 O2P H2D A 4 -5.450 -4.841 -2.159 1.00 0.00 O -HETATM 73 O3P H2D A 4 -6.276 -3.116 -3.683 1.00 0.00 O -HETATM 74 C H2D A 4 -1.519 -5.004 -0.558 1.00 0.00 C -HETATM 75 O H2D A 4 -2.107 -6.120 -0.487 1.00 0.00 O -ATOM 76 N ALA A 5 -0.213 -4.878 -0.340 1.00 0.00 N -ATOM 77 H ALA A 5 0.162 -3.894 -0.319 1.00 0.00 H -ATOM 78 CA ALA A 5 0.516 -5.845 0.483 1.00 0.00 C -ATOM 79 HA ALA A 5 -0.162 -6.361 1.185 1.00 0.00 H -ATOM 80 CB ALA A 5 1.094 -6.922 -0.495 1.00 0.00 C -ATOM 81 HB1 ALA A 5 1.643 -6.502 -1.373 1.00 0.00 H -ATOM 82 HB2 ALA A 5 1.589 -7.767 0.011 1.00 0.00 H -ATOM 83 HB3 ALA A 5 0.244 -7.471 -0.944 1.00 0.00 H -ATOM 84 C ALA A 5 1.436 -5.381 1.573 1.00 0.00 C -ATOM 85 O ALA A 5 2.551 -5.925 1.696 1.00 0.00 O -ATOM 86 OXT ALA A 5 0.995 -4.451 2.253 1.00 0.00 O +ATOM 1 N ALA A 1 -6.548 -2.183 -0.848 1.00 0.00 N +ATOM 2 H ALA A 1 -5.742 -2.367 -1.397 1.00 0.00 H +ATOM 3 H2 ALA A 1 -7.039 -3.096 -0.957 1.00 0.00 H +ATOM 4 H3 ALA A 1 -6.159 -1.960 0.037 1.00 0.00 H +ATOM 5 CA ALA A 1 -7.292 -1.008 -1.413 1.00 0.00 C +ATOM 6 HA ALA A 1 -7.467 -1.282 -2.409 1.00 0.00 H +ATOM 7 CB ALA A 1 -8.557 -0.655 -0.720 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -8.305 -0.455 0.304 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -8.970 0.256 -1.141 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -9.246 -1.445 -0.848 1.00 0.00 H +ATOM 11 C ALA A 1 -6.415 0.217 -1.478 1.00 0.00 C +ATOM 12 O ALA A 1 -6.157 0.664 -2.571 1.00 0.00 O +HETATM 13 N H2D A 2 -6.062 0.812 -0.323 1.00 0.00 N +HETATM 14 H H2D A 2 -6.358 0.307 0.545 1.00 0.00 H +HETATM 15 CA H2D A 2 -5.070 1.869 -0.224 1.00 0.00 C +HETATM 16 HA H2D A 2 -5.034 2.551 -1.106 1.00 0.00 H +HETATM 17 CB H2D A 2 -5.485 2.765 1.066 1.00 0.00 C +HETATM 18 HB2 H2D A 2 -6.372 3.302 0.845 1.00 0.00 H +HETATM 19 HB3 H2D A 2 -5.642 2.116 1.975 1.00 0.00 H +HETATM 20 CG H2D A 2 -4.430 3.794 1.425 1.00 0.00 C +HETATM 21 ND1 H2D A 2 -4.423 5.157 1.085 1.00 0.00 N +HETATM 22 CE1 H2D A 2 -3.256 5.695 1.601 1.00 0.00 C +HETATM 23 HE1 H2D A 2 -3.081 6.771 1.505 1.00 0.00 H +HETATM 24 NE2 H2D A 2 -2.613 4.772 2.288 1.00 0.00 N +HETATM 25 HE2 H2D A 2 -1.754 4.883 2.781 1.00 0.00 H +HETATM 26 CD2 H2D A 2 -3.285 3.568 2.142 1.00 0.00 C +HETATM 27 HD2 H2D A 2 -2.944 2.611 2.606 1.00 0.00 H +HETATM 28 P H2D A 2 -5.868 6.188 0.443 1.00 0.00 P +HETATM 29 O1P H2D A 2 -6.843 5.919 1.527 1.00 0.00 O +HETATM 30 O2P H2D A 2 -5.184 7.503 0.527 1.00 0.00 O +HETATM 31 O3P H2D A 2 -6.149 5.526 -0.863 1.00 0.00 O +HETATM 32 C H2D A 2 -3.692 1.274 -0.092 1.00 0.00 C +HETATM 33 O H2D A 2 -2.665 1.769 -0.686 1.00 0.00 O +HETATM 34 N H2D A 3 -3.550 0.418 0.926 1.00 0.00 N +HETATM 35 H H2D A 3 -4.381 0.276 1.536 1.00 0.00 H +HETATM 36 CA H2D A 3 -2.556 -0.703 0.963 1.00 0.00 C +HETATM 37 HA H2D A 3 -1.530 -0.347 0.844 1.00 0.00 H +HETATM 38 CB H2D A 3 -2.752 -1.398 2.361 1.00 0.00 C +HETATM 39 HB2 H2D A 3 -1.764 -1.485 2.706 1.00 0.00 H +HETATM 40 HB3 H2D A 3 -3.335 -0.853 3.103 1.00 0.00 H +HETATM 41 CG H2D A 3 -3.325 -2.778 2.337 1.00 0.00 C +HETATM 42 ND1 H2D A 3 -4.635 -3.146 2.126 1.00 0.00 N +HETATM 43 CE1 H2D A 3 -4.638 -4.493 1.875 1.00 0.00 C +HETATM 44 HE1 H2D A 3 -5.508 -5.027 1.621 1.00 0.00 H +HETATM 45 NE2 H2D A 3 -3.352 -4.965 1.967 1.00 0.00 N +HETATM 46 HE2 H2D A 3 -3.020 -5.855 1.586 1.00 0.00 H +HETATM 47 CD2 H2D A 3 -2.515 -3.893 2.213 1.00 0.00 C +HETATM 48 HD2 H2D A 3 -1.445 -3.834 2.031 1.00 0.00 H +HETATM 49 P H2D A 3 -6.286 -2.429 2.472 1.00 0.00 P +HETATM 50 O1P H2D A 3 -6.156 -1.163 1.682 1.00 0.00 O +HETATM 51 O2P H2D A 3 -7.279 -3.369 1.986 1.00 0.00 O +HETATM 52 O3P H2D A 3 -6.163 -2.471 3.940 1.00 0.00 O +HETATM 53 C H2D A 3 -2.828 -1.667 -0.233 1.00 0.00 C +HETATM 54 O H2D A 3 -3.931 -1.689 -0.754 1.00 0.00 O +HETATM 55 N H2D A 4 -1.934 -2.584 -0.508 1.00 0.00 N +HETATM 56 H H2D A 4 -0.998 -2.456 -0.083 1.00 0.00 H +HETATM 57 CA H2D A 4 -2.414 -3.931 -1.065 1.00 0.00 C +HETATM 58 HA H2D A 4 -3.391 -4.148 -0.687 1.00 0.00 H +HETATM 59 CB H2D A 4 -2.656 -3.895 -2.577 1.00 0.00 C +HETATM 60 HB2 H2D A 4 -3.396 -3.135 -2.781 1.00 0.00 H +HETATM 61 HB3 H2D A 4 -1.776 -3.557 -3.110 1.00 0.00 H +HETATM 62 CG H2D A 4 -3.191 -5.132 -3.241 1.00 0.00 C +HETATM 63 ND1 H2D A 4 -4.492 -5.551 -3.326 1.00 0.00 N +HETATM 64 CE1 H2D A 4 -4.476 -6.529 -4.270 1.00 0.00 C +HETATM 65 HE1 H2D A 4 -5.339 -7.152 -4.523 1.00 0.00 H +HETATM 66 NE2 H2D A 4 -3.215 -6.864 -4.626 1.00 0.00 N +HETATM 67 HE2 H2D A 4 -2.954 -7.522 -5.375 1.00 0.00 H +HETATM 68 CD2 H2D A 4 -2.378 -5.959 -4.021 1.00 0.00 C +HETATM 69 HD2 H2D A 4 -1.294 -5.827 -4.261 1.00 0.00 H +HETATM 70 P H2D A 4 -6.077 -4.887 -2.656 1.00 0.00 P +HETATM 71 O1P H2D A 4 -6.210 -3.559 -3.296 1.00 0.00 O +HETATM 72 O2P H2D A 4 -7.015 -5.911 -3.069 1.00 0.00 O +HETATM 73 O3P H2D A 4 -5.788 -4.844 -1.242 1.00 0.00 O +HETATM 74 C H2D A 4 -1.602 -5.119 -0.544 1.00 0.00 C +HETATM 75 O H2D A 4 -2.136 -6.256 -0.539 1.00 0.00 O +ATOM 76 N ALA A 5 -0.288 -4.969 -0.373 1.00 0.00 N +ATOM 77 H ALA A 5 0.067 -3.984 -0.371 1.00 0.00 H +ATOM 78 CA ALA A 5 0.530 -5.985 0.296 1.00 0.00 C +ATOM 79 HA ALA A 5 -0.054 -6.545 1.037 1.00 0.00 H +ATOM 80 CB ALA A 5 1.001 -6.963 -0.809 1.00 0.00 C +ATOM 81 HB1 ALA A 5 1.365 -6.475 -1.744 1.00 0.00 H +ATOM 82 HB2 ALA A 5 1.631 -7.781 -0.426 1.00 0.00 H +ATOM 83 HB3 ALA A 5 0.102 -7.521 -1.156 1.00 0.00 H +ATOM 84 C ALA A 5 1.504 -5.484 1.262 1.00 0.00 C +ATOM 85 O ALA A 5 2.702 -5.806 1.184 1.00 0.00 O +ATOM 86 OXT ALA A 5 0.993 -4.749 2.117 1.00 0.00 O TER 87 ALA A 5 -ATOM 88 N ALA B 1 0.083 1.494 -0.927 1.00 0.00 N -ATOM 89 H ALA B 1 0.451 0.689 -1.412 1.00 0.00 H -ATOM 90 H2 ALA B 1 -0.938 1.436 -1.065 1.00 0.00 H -ATOM 91 H3 ALA B 1 0.390 1.323 0.018 1.00 0.00 H -ATOM 92 CA ALA B 1 0.547 2.843 -1.372 1.00 0.00 C -ATOM 93 HA ALA B 1 0.615 2.861 -2.463 1.00 0.00 H -ATOM 94 CB ALA B 1 -0.454 3.968 -1.094 1.00 0.00 C -ATOM 95 HB1 ALA B 1 -0.118 4.953 -1.420 1.00 0.00 H -ATOM 96 HB2 ALA B 1 -1.355 3.882 -1.663 1.00 0.00 H -ATOM 97 HB3 ALA B 1 -0.649 3.951 -0.087 1.00 0.00 H -ATOM 98 C ALA B 1 1.963 3.179 -0.802 1.00 0.00 C -ATOM 99 O ALA B 1 2.822 2.327 -1.044 1.00 0.00 O -HETATM 100 N H2D B 2 2.279 4.363 -0.231 1.00 0.00 N -HETATM 101 H H2D B 2 1.575 5.007 0.015 1.00 0.00 H -HETATM 102 CA H2D B 2 3.691 4.705 -0.004 1.00 0.00 C -HETATM 103 HA H2D B 2 4.252 4.187 -0.769 1.00 0.00 H -HETATM 104 CB H2D B 2 4.029 6.213 -0.301 1.00 0.00 C -HETATM 105 HB2 H2D B 2 3.216 6.598 -0.940 1.00 0.00 H -HETATM 106 HB3 H2D B 2 4.087 6.755 0.691 1.00 0.00 H -HETATM 107 CG H2D B 2 5.325 6.352 -1.075 1.00 0.00 C -HETATM 108 ND1 H2D B 2 5.674 7.332 -2.007 1.00 0.00 N -HETATM 109 CE1 H2D B 2 6.837 6.933 -2.592 1.00 0.00 C -HETATM 110 HE1 H2D B 2 7.175 7.409 -3.503 1.00 0.00 H -HETATM 111 NE2 H2D B 2 7.260 5.843 -1.992 1.00 0.00 N -HETATM 112 HE2 H2D B 2 7.973 5.232 -2.345 1.00 0.00 H -HETATM 113 CD2 H2D B 2 6.355 5.456 -0.983 1.00 0.00 C -HETATM 114 HD2 H2D B 2 6.437 4.561 -0.428 1.00 0.00 H -HETATM 115 P H2D B 2 4.715 8.796 -2.438 1.00 0.00 P -HETATM 116 O1P H2D B 2 3.769 9.250 -1.312 1.00 0.00 O -HETATM 117 O2P H2D B 2 5.896 9.627 -2.709 1.00 0.00 O -HETATM 118 O3P H2D B 2 4.227 7.882 -3.477 1.00 0.00 O -HETATM 119 C H2D B 2 4.301 4.139 1.316 1.00 0.00 C -HETATM 120 O H2D B 2 5.329 4.659 1.814 1.00 0.00 O -HETATM 121 N H2D B 3 3.699 3.155 1.901 1.00 0.00 N -HETATM 122 H H2D B 3 2.771 2.843 1.512 1.00 0.00 H -HETATM 123 CA H2D B 3 4.515 2.357 2.873 1.00 0.00 C -HETATM 124 HA H2D B 3 5.257 2.939 3.426 1.00 0.00 H -HETATM 125 CB H2D B 3 3.597 1.606 3.849 1.00 0.00 C -HETATM 126 HB2 H2D B 3 4.256 1.291 4.675 1.00 0.00 H -HETATM 127 HB3 H2D B 3 2.874 2.303 4.127 1.00 0.00 H -HETATM 128 CG H2D B 3 2.767 0.502 3.328 1.00 0.00 C -HETATM 129 ND1 H2D B 3 1.477 0.584 2.829 1.00 0.00 N -HETATM 130 CE1 H2D B 3 1.213 -0.716 2.407 1.00 0.00 C -HETATM 131 HE1 H2D B 3 0.279 -1.163 2.012 1.00 0.00 H -HETATM 132 NE2 H2D B 3 2.319 -1.525 2.470 1.00 0.00 N -HETATM 133 HE2 H2D B 3 2.429 -2.518 2.165 1.00 0.00 H -HETATM 134 CD2 H2D B 3 3.293 -0.755 3.085 1.00 0.00 C -HETATM 135 HD2 H2D B 3 4.285 -1.101 3.340 1.00 0.00 H -HETATM 136 P H2D B 3 0.308 1.998 2.984 1.00 0.00 P -HETATM 137 O1P H2D B 3 0.991 2.185 1.646 1.00 0.00 O -HETATM 138 O2P H2D B 3 -0.770 0.956 3.009 1.00 0.00 O -HETATM 139 O3P H2D B 3 0.169 3.217 3.839 1.00 0.00 O -HETATM 140 C H2D B 3 5.410 1.321 2.135 1.00 0.00 C -HETATM 141 O H2D B 3 6.233 0.688 2.793 1.00 0.00 O -HETATM 142 N H2D B 4 5.254 1.124 0.877 1.00 0.00 N -HETATM 143 H H2D B 4 4.514 1.649 0.428 1.00 0.00 H -HETATM 144 CA H2D B 4 5.557 -0.117 0.214 1.00 0.00 C -HETATM 145 HA H2D B 4 5.776 -0.892 1.001 1.00 0.00 H -HETATM 146 CB H2D B 4 4.221 -0.530 -0.285 1.00 0.00 C -HETATM 147 HB2 H2D B 4 3.488 -0.294 0.442 1.00 0.00 H -HETATM 148 HB3 H2D B 4 3.992 0.006 -1.152 1.00 0.00 H -HETATM 149 CG H2D B 4 4.005 -1.982 -0.585 1.00 0.00 C -HETATM 150 ND1 H2D B 4 2.891 -2.512 -1.251 1.00 0.00 N -HETATM 151 CE1 H2D B 4 2.953 -3.847 -0.952 1.00 0.00 C -HETATM 152 HE1 H2D B 4 2.025 -4.415 -1.177 1.00 0.00 H -HETATM 153 NE2 H2D B 4 3.976 -4.191 -0.158 1.00 0.00 N -HETATM 154 HE2 H2D B 4 3.962 -5.069 0.359 1.00 0.00 H -HETATM 155 CD2 H2D B 4 4.737 -3.013 0.020 1.00 0.00 C -HETATM 156 HD2 H2D B 4 5.594 -2.931 0.625 1.00 0.00 H -HETATM 157 P H2D B 4 1.462 -1.691 -2.021 1.00 0.00 P -HETATM 158 O1P H2D B 4 1.341 -0.326 -2.578 1.00 0.00 O -HETATM 159 O2P H2D B 4 1.392 -2.779 -2.995 1.00 0.00 O -HETATM 160 O3P H2D B 4 0.929 -1.954 -0.679 1.00 0.00 O -HETATM 161 C H2D B 4 6.563 -0.093 -0.947 1.00 0.00 C -HETATM 162 O H2D B 4 6.984 -1.166 -1.286 1.00 0.00 O -ATOM 163 N ALA B 5 6.955 1.141 -1.411 1.00 0.00 N -ATOM 164 H ALA B 5 6.461 1.940 -1.119 1.00 0.00 H -ATOM 165 CA ALA B 5 7.837 1.363 -2.576 1.00 0.00 C -ATOM 166 HA ALA B 5 8.376 0.480 -2.851 1.00 0.00 H -ATOM 167 CB ALA B 5 6.844 1.677 -3.784 1.00 0.00 C -ATOM 168 HB1 ALA B 5 6.134 2.560 -3.628 1.00 0.00 H -ATOM 169 HB2 ALA B 5 7.449 1.833 -4.675 1.00 0.00 H -ATOM 170 HB3 ALA B 5 6.337 0.749 -3.999 1.00 0.00 H -ATOM 171 C ALA B 5 8.978 2.461 -2.397 1.00 0.00 C -ATOM 172 O ALA B 5 10.145 2.155 -2.113 1.00 0.00 O -ATOM 173 OXT ALA B 5 8.555 3.626 -2.586 1.00 0.00 O +ATOM 88 N ALA B 1 0.258 1.787 -0.258 1.00 0.00 N +ATOM 89 H ALA B 1 0.585 0.935 -0.650 1.00 0.00 H +ATOM 90 H2 ALA B 1 -0.781 1.717 -0.279 1.00 0.00 H +ATOM 91 H3 ALA B 1 0.584 1.789 0.692 1.00 0.00 H +ATOM 92 CA ALA B 1 0.659 3.088 -0.859 1.00 0.00 C +ATOM 93 HA ALA B 1 0.612 2.972 -1.952 1.00 0.00 H +ATOM 94 CB ALA B 1 -0.260 4.285 -0.617 1.00 0.00 C +ATOM 95 HB1 ALA B 1 -0.436 4.494 0.440 1.00 0.00 H +ATOM 96 HB2 ALA B 1 0.143 5.187 -1.106 1.00 0.00 H +ATOM 97 HB3 ALA B 1 -1.306 4.049 -0.979 1.00 0.00 H +ATOM 98 C ALA B 1 2.170 3.393 -0.515 1.00 0.00 C +ATOM 99 O ALA B 1 2.956 2.469 -0.732 1.00 0.00 O +HETATM 100 N H2D B 2 2.597 4.576 -0.023 1.00 0.00 N +HETATM 101 H H2D B 2 1.920 5.234 0.192 1.00 0.00 H +HETATM 102 CA H2D B 2 4.030 4.801 0.145 1.00 0.00 C +HETATM 103 HA H2D B 2 4.486 4.339 -0.709 1.00 0.00 H +HETATM 104 CB H2D B 2 4.444 6.308 -0.034 1.00 0.00 C +HETATM 105 HB2 H2D B 2 3.587 6.879 -0.404 1.00 0.00 H +HETATM 106 HB3 H2D B 2 4.694 6.656 0.993 1.00 0.00 H +HETATM 107 CG H2D B 2 5.659 6.442 -0.902 1.00 0.00 C +HETATM 108 ND1 H2D B 2 6.010 7.450 -1.823 1.00 0.00 N +HETATM 109 CE1 H2D B 2 7.109 6.986 -2.511 1.00 0.00 C +HETATM 110 HE1 H2D B 2 7.394 7.462 -3.447 1.00 0.00 H +HETATM 111 NE2 H2D B 2 7.453 5.802 -2.033 1.00 0.00 N +HETATM 112 HE2 H2D B 2 8.121 5.168 -2.389 1.00 0.00 H +HETATM 113 CD2 H2D B 2 6.579 5.443 -1.013 1.00 0.00 C +HETATM 114 HD2 H2D B 2 6.652 4.507 -0.528 1.00 0.00 H +HETATM 115 P H2D B 2 5.081 9.009 -2.232 1.00 0.00 P +HETATM 116 O1P H2D B 2 5.191 9.641 -0.825 1.00 0.00 O +HETATM 117 O2P H2D B 2 5.982 9.582 -3.264 1.00 0.00 O +HETATM 118 O3P H2D B 2 3.767 8.484 -2.652 1.00 0.00 O +HETATM 119 C H2D B 2 4.698 4.100 1.348 1.00 0.00 C +HETATM 120 O H2D B 2 5.856 4.426 1.738 1.00 0.00 O +HETATM 121 N H2D B 3 4.028 3.202 2.024 1.00 0.00 N +HETATM 122 H H2D B 3 2.980 3.122 1.943 1.00 0.00 H +HETATM 123 CA H2D B 3 4.831 2.333 2.950 1.00 0.00 C +HETATM 124 HA H2D B 3 5.601 2.829 3.530 1.00 0.00 H +HETATM 125 CB H2D B 3 3.852 1.584 3.850 1.00 0.00 C +HETATM 126 HB2 H2D B 3 4.507 1.262 4.702 1.00 0.00 H +HETATM 127 HB3 H2D B 3 3.172 2.344 4.172 1.00 0.00 H +HETATM 128 CG H2D B 3 3.037 0.466 3.264 1.00 0.00 C +HETATM 129 ND1 H2D B 3 1.734 0.517 2.856 1.00 0.00 N +HETATM 130 CE1 H2D B 3 1.398 -0.728 2.412 1.00 0.00 C +HETATM 131 HE1 H2D B 3 0.407 -1.107 2.129 1.00 0.00 H +HETATM 132 NE2 H2D B 3 2.479 -1.553 2.445 1.00 0.00 N +HETATM 133 HE2 H2D B 3 2.599 -2.491 1.998 1.00 0.00 H +HETATM 134 CD2 H2D B 3 3.504 -0.796 2.985 1.00 0.00 C +HETATM 135 HD2 H2D B 3 4.494 -1.125 3.181 1.00 0.00 H +HETATM 136 P H2D B 3 0.548 1.846 3.146 1.00 0.00 P +HETATM 137 O1P H2D B 3 1.230 2.884 2.311 1.00 0.00 O +HETATM 138 O2P H2D B 3 -0.718 1.298 2.494 1.00 0.00 O +HETATM 139 O3P H2D B 3 0.632 2.011 4.567 1.00 0.00 O +HETATM 140 C H2D B 3 5.630 1.249 2.135 1.00 0.00 C +HETATM 141 O H2D B 3 6.445 0.512 2.693 1.00 0.00 O +HETATM 142 N H2D B 4 5.389 1.098 0.887 1.00 0.00 N +HETATM 143 H H2D B 4 4.666 1.690 0.518 1.00 0.00 H +HETATM 144 CA H2D B 4 5.553 -0.129 0.139 1.00 0.00 C +HETATM 145 HA H2D B 4 5.694 -0.964 0.886 1.00 0.00 H +HETATM 146 CB H2D B 4 4.186 -0.418 -0.402 1.00 0.00 C +HETATM 147 HB2 H2D B 4 3.458 -0.151 0.338 1.00 0.00 H +HETATM 148 HB3 H2D B 4 4.165 0.175 -1.315 1.00 0.00 H +HETATM 149 CG H2D B 4 3.894 -1.865 -0.802 1.00 0.00 C +HETATM 150 ND1 H2D B 4 2.724 -2.264 -1.434 1.00 0.00 N +HETATM 151 CE1 H2D B 4 2.762 -3.609 -1.297 1.00 0.00 C +HETATM 152 HE1 H2D B 4 1.753 -4.071 -1.401 1.00 0.00 H +HETATM 153 NE2 H2D B 4 3.851 -4.115 -0.663 1.00 0.00 N +HETATM 154 HE2 H2D B 4 3.765 -4.959 -0.100 1.00 0.00 H +HETATM 155 CD2 H2D B 4 4.652 -2.987 -0.383 1.00 0.00 C +HETATM 156 HD2 H2D B 4 5.532 -2.966 0.194 1.00 0.00 H +HETATM 157 P H2D B 4 1.187 -1.373 -1.749 1.00 0.00 P +HETATM 158 O1P H2D B 4 1.673 -0.028 -2.139 1.00 0.00 O +HETATM 159 O2P H2D B 4 0.700 -2.256 -2.814 1.00 0.00 O +HETATM 160 O3P H2D B 4 0.600 -1.541 -0.420 1.00 0.00 O +HETATM 161 C H2D B 4 6.644 -0.169 -0.960 1.00 0.00 C +HETATM 162 O H2D B 4 7.011 -1.264 -1.303 1.00 0.00 O +ATOM 163 N ALA B 5 7.147 1.042 -1.351 1.00 0.00 N +ATOM 164 H ALA B 5 6.793 1.899 -1.002 1.00 0.00 H +ATOM 165 CA ALA B 5 7.980 1.186 -2.552 1.00 0.00 C +ATOM 166 HA ALA B 5 8.640 0.335 -2.693 1.00 0.00 H +ATOM 167 CB ALA B 5 7.100 1.239 -3.858 1.00 0.00 C +ATOM 168 HB1 ALA B 5 6.267 2.014 -3.847 1.00 0.00 H +ATOM 169 HB2 ALA B 5 7.755 1.278 -4.733 1.00 0.00 H +ATOM 170 HB3 ALA B 5 6.702 0.239 -3.960 1.00 0.00 H +ATOM 171 C ALA B 5 9.033 2.392 -2.542 1.00 0.00 C +ATOM 172 O ALA B 5 8.605 3.481 -2.092 1.00 0.00 O +ATOM 173 OXT ALA B 5 10.186 2.196 -2.968 1.00 0.00 O TER 174 ALA B 5 ENDMDL CONECT 11 13 diff --git a/amber/test/cases/protein.17/test.pdb b/amber/test/cases/protein.17/test.pdb index 15e67587..6dd99c8d 100644 --- a/amber/test/cases/protein.17/test.pdb +++ b/amber/test/cases/protein.17/test.pdb @@ -1,1102 +1,1102 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 -ATOM 1 N ALA A 1 -6.434 -5.499 -0.658 1.00 0.00 N -ATOM 2 H ALA A 1 -6.738 -6.190 -1.371 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.230 -4.594 -1.082 1.00 0.00 H -ATOM 4 H3 ALA A 1 -7.191 -5.230 -0.067 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.219 -5.842 0.041 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.988 -5.015 0.694 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.346 -7.081 0.932 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.443 -7.955 0.319 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.468 -7.184 1.576 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.230 -7.092 1.593 1.00 0.00 H -ATOM 11 C ALA A 1 -3.970 -5.988 -0.878 1.00 0.00 C -ATOM 12 O ALA A 1 -3.380 -7.035 -0.919 1.00 0.00 O -ATOM 13 N ALA A 2 -3.658 -4.987 -1.673 1.00 0.00 N -ATOM 14 H ALA A 2 -4.396 -4.309 -1.764 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.369 -4.341 -1.410 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.781 -5.070 -0.874 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.690 -4.017 -2.751 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.317 -3.456 -3.465 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.806 -3.428 -2.525 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.285 -4.971 -3.131 1.00 0.00 H -ATOM 21 C ALA A 2 -2.665 -3.209 -0.452 1.00 0.00 C -ATOM 22 O ALA A 2 -3.129 -3.566 0.659 1.00 0.00 O -HETATM 23 N H1D A 3 -2.562 -1.931 -0.829 1.00 0.00 N -HETATM 24 H H1D A 3 -2.234 -1.689 -1.757 1.00 0.00 H -HETATM 25 CA H1D A 3 -2.845 -0.803 0.046 1.00 0.00 C -HETATM 26 HA H1D A 3 -3.615 -1.080 0.762 1.00 0.00 H -HETATM 27 CB H1D A 3 -1.699 -0.495 0.966 1.00 0.00 C -HETATM 28 HB2 H1D A 3 -1.344 -1.435 1.371 1.00 0.00 H -HETATM 29 HB3 H1D A 3 -0.871 -0.175 0.345 1.00 0.00 H -HETATM 30 CG H1D A 3 -1.859 0.569 2.057 1.00 0.00 C -HETATM 31 ND1 H1D A 3 -1.642 0.374 3.401 1.00 0.00 N -HETATM 32 CE1 H1D A 3 -1.274 1.536 3.947 1.00 0.00 C -HETATM 33 HE1 H1D A 3 -1.023 1.728 4.937 1.00 0.00 H -HETATM 34 NE2 H1D A 3 -1.282 2.494 3.000 1.00 0.00 N -HETATM 35 HE2 H1D A 3 -0.709 3.360 3.046 1.00 0.00 H -HETATM 36 CD2 H1D A 3 -1.630 1.881 1.767 1.00 0.00 C -HETATM 37 HD2 H1D A 3 -1.374 2.254 0.769 1.00 0.00 H -HETATM 38 P H1D A 3 -1.724 -1.255 4.224 1.00 0.00 P -HETATM 39 O1P H1D A 3 -0.501 -1.141 5.200 1.00 0.00 O -HETATM 40 O2P H1D A 3 -2.884 -0.654 4.960 1.00 0.00 O -HETATM 41 O3P H1D A 3 -1.856 -2.682 3.913 1.00 0.00 O -HETATM 42 H1P H1D A 3 -0.538 -0.360 5.798 1.00 0.00 H -HETATM 43 C H1D A 3 -3.297 0.446 -0.776 1.00 0.00 C -HETATM 44 O H1D A 3 -2.534 0.962 -1.619 1.00 0.00 O -HETATM 45 N H1E A 4 -4.479 0.980 -0.404 1.00 0.00 N -HETATM 46 H H1E A 4 -5.039 0.438 0.237 1.00 0.00 H -HETATM 47 CA H1E A 4 -5.002 2.284 -0.760 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.142 2.874 -1.105 1.00 0.00 H -HETATM 49 CB H1E A 4 -6.044 2.174 -1.904 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -6.982 1.882 -1.423 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -6.150 3.131 -2.434 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.651 1.159 -2.937 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.113 -0.167 -2.938 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.752 -0.509 -2.234 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -5.308 -0.899 -3.756 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -5.333 -1.966 -3.854 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -4.390 -0.057 -4.230 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.559 1.204 -3.699 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -3.845 2.014 -3.795 1.00 0.00 H -HETATM 60 P H1E A 4 -2.917 -0.749 -5.147 1.00 0.00 P -HETATM 61 O1P H1E A 4 -1.899 -1.062 -3.902 1.00 0.00 O -HETATM 62 O2P H1E A 4 -3.626 -1.978 -5.461 1.00 0.00 O -HETATM 63 O3P H1E A 4 -2.261 -0.048 -6.233 1.00 0.00 O -HETATM 64 H1P H1E A 4 -1.402 -0.283 -3.583 1.00 0.00 H -HETATM 65 C H1E A 4 -5.467 3.012 0.528 1.00 0.00 C -HETATM 66 O H1E A 4 -6.171 4.018 0.471 1.00 0.00 O -HETATM 67 N H2E A 5 -5.209 2.422 1.701 1.00 0.00 N -HETATM 68 H H2E A 5 -4.520 1.660 1.636 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.817 2.785 3.000 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.859 3.095 2.790 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.795 1.485 3.787 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -4.852 1.407 4.305 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -6.499 1.565 4.633 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.963 0.136 3.030 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -5.117 -0.919 3.332 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -4.334 -0.806 4.013 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.311 -1.845 2.363 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.646 -2.712 2.241 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.246 -1.463 1.524 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.697 -0.173 1.923 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.402 0.404 1.349 1.00 0.00 H -HETATM 82 P H2E A 5 -6.627 -2.256 -0.155 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.387 -1.120 -0.647 1.00 0.00 O -HETATM 84 O2P H2E A 5 -5.732 -2.827 -1.191 1.00 0.00 O -HETATM 85 O3P H2E A 5 -7.297 -3.230 0.715 1.00 0.00 O -HETATM 86 C H2E A 5 -5.121 4.024 3.654 1.00 0.00 C -HETATM 87 O H2E A 5 -5.700 4.645 4.567 1.00 0.00 O -ATOM 88 N ALA A 6 -3.884 4.312 3.241 1.00 0.00 N -ATOM 89 H ALA A 6 -3.484 3.698 2.545 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.166 5.624 3.457 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.843 6.536 3.357 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.359 5.584 4.756 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.706 4.723 4.727 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -1.843 6.517 4.974 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.040 5.485 5.650 1.00 0.00 H -ATOM 96 C ALA A 6 -2.207 5.690 2.242 1.00 0.00 C -ATOM 97 O ALA A 6 -2.501 5.080 1.177 1.00 0.00 O -ATOM 98 N ALA A 7 -1.034 6.347 2.372 1.00 0.00 N -ATOM 99 H ALA A 7 -0.832 6.755 3.324 1.00 0.00 H -ATOM 100 CA ALA A 7 0.088 6.119 1.462 1.00 0.00 C -ATOM 101 HA ALA A 7 -0.281 6.275 0.456 1.00 0.00 H -ATOM 102 CB ALA A 7 1.200 7.140 1.782 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.534 6.966 2.787 1.00 0.00 H -ATOM 104 HB2 ALA A 7 2.064 6.999 1.110 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.812 8.149 1.707 1.00 0.00 H -ATOM 106 C ALA A 7 0.619 4.704 1.522 1.00 0.00 C -ATOM 107 O ALA A 7 0.762 4.232 2.692 1.00 0.00 O -ATOM 108 OXT ALA A 7 0.813 4.004 0.500 1.00 0.00 O +ATOM 1 N ALA A 1 -3.821 -4.384 2.860 1.00 0.00 N +ATOM 2 H ALA A 1 -4.621 -4.009 2.397 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.018 -3.839 2.620 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.963 -4.204 3.820 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.663 -5.771 2.482 1.00 0.00 C +ATOM 6 HA ALA A 1 -2.848 -6.085 3.058 1.00 0.00 H +ATOM 7 CB ALA A 1 -4.940 -6.583 2.732 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.675 -6.330 1.976 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.793 -7.645 2.645 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.332 -6.417 3.740 1.00 0.00 H +ATOM 11 C ALA A 1 -3.185 -5.919 1.015 1.00 0.00 C +ATOM 12 O ALA A 1 -2.371 -6.768 0.771 1.00 0.00 O +ATOM 13 N ALA A 2 -3.693 -5.120 0.072 1.00 0.00 N +ATOM 14 H ALA A 2 -4.497 -4.578 0.346 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.730 -4.346 -0.737 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.885 -4.977 -0.973 1.00 0.00 H +ATOM 17 CB ALA A 2 -3.385 -3.945 -2.044 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -4.257 -3.237 -1.888 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.743 -3.413 -2.783 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.698 -4.867 -2.566 1.00 0.00 H +ATOM 21 C ALA A 2 -2.257 -3.191 0.097 1.00 0.00 C +ATOM 22 O ALA A 2 -1.928 -3.458 1.260 1.00 0.00 O +HETATM 23 N H1D A 3 -2.480 -1.938 -0.305 1.00 0.00 N +HETATM 24 H H1D A 3 -2.274 -1.733 -1.260 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.497 -0.811 0.634 1.00 0.00 C +HETATM 26 HA H1D A 3 -2.981 -1.169 1.544 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.107 -0.349 1.036 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -0.468 -1.201 1.046 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.762 0.222 0.205 1.00 0.00 H +HETATM 30 CG H1D A 3 -0.961 0.394 2.357 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -0.833 -0.093 3.644 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -0.074 0.787 4.332 1.00 0.00 C +HETATM 33 HE1 H1D A 3 0.240 0.686 5.319 1.00 0.00 H +HETATM 34 NE2 H1D A 3 0.194 1.858 3.547 1.00 0.00 N +HETATM 35 HE2 H1D A 3 0.874 2.610 3.741 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -0.369 1.628 2.262 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -0.167 2.194 1.349 1.00 0.00 H +HETATM 38 P H1D A 3 -1.611 -1.599 4.355 1.00 0.00 P +HETATM 39 O1P H1D A 3 -1.570 -1.352 5.908 1.00 0.00 O +HETATM 40 O2P H1D A 3 -3.083 -1.638 4.043 1.00 0.00 O +HETATM 41 O3P H1D A 3 -0.772 -2.731 3.973 1.00 0.00 O +HETATM 42 H1P H1D A 3 -2.086 -0.548 6.185 1.00 0.00 H +HETATM 43 C H1D A 3 -3.374 0.295 -0.059 1.00 0.00 C +HETATM 44 O H1D A 3 -2.962 1.462 -0.197 1.00 0.00 O +HETATM 45 N H1E A 4 -4.681 0.013 -0.330 1.00 0.00 N +HETATM 46 H H1E A 4 -5.038 -0.935 -0.105 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.682 0.932 -0.943 1.00 0.00 C +HETATM 48 HA H1E A 4 -5.166 1.348 -1.837 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.926 0.139 -1.393 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.488 -0.139 -0.504 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -7.568 0.817 -1.957 1.00 0.00 H +HETATM 52 CG H1E A 4 -6.772 -1.079 -2.267 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.977 -2.414 -1.902 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.311 -2.680 -0.984 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.874 -3.183 -3.020 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -6.960 -4.244 -3.100 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -6.520 -2.373 -4.001 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -6.448 -1.064 -3.564 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -6.239 -0.203 -4.157 1.00 0.00 H +HETATM 60 P H1E A 4 -6.141 -3.041 -5.693 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.525 -2.945 -6.468 1.00 0.00 O +HETATM 62 O2P H1E A 4 -5.119 -2.062 -6.136 1.00 0.00 O +HETATM 63 O3P H1E A 4 -5.801 -4.455 -5.468 1.00 0.00 O +HETATM 64 H1P H1E A 4 -8.048 -3.711 -6.348 1.00 0.00 H +HETATM 65 C H1E A 4 -6.091 2.168 -0.010 1.00 0.00 C +HETATM 66 O H1E A 4 -7.266 2.619 -0.079 1.00 0.00 O +HETATM 67 N H2E A 5 -5.206 2.629 0.915 1.00 0.00 N +HETATM 68 H H2E A 5 -4.242 2.234 0.871 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.592 3.348 2.159 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.511 3.881 1.928 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.795 2.301 3.245 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.819 2.026 3.663 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.314 2.753 4.108 1.00 0.00 H +HETATM 74 CG H2E A 5 -6.541 0.992 2.855 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -7.738 0.911 2.226 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -8.298 1.679 1.898 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -8.060 -0.360 1.925 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -8.857 -0.697 1.332 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -7.070 -1.158 2.350 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.122 -0.318 2.890 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -5.184 -0.660 3.327 1.00 0.00 H +HETATM 82 P H2E A 5 -6.690 -2.853 1.672 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.794 -3.002 0.724 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.381 -2.614 0.966 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.618 -3.747 2.882 1.00 0.00 O +HETATM 86 C H2E A 5 -4.561 4.458 2.589 1.00 0.00 C +HETATM 87 O H2E A 5 -4.960 5.360 3.336 1.00 0.00 O +ATOM 88 N ALA A 6 -3.291 4.261 2.281 1.00 0.00 N +ATOM 89 H ALA A 6 -3.002 3.429 1.787 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.246 5.239 2.794 1.00 0.00 C +ATOM 91 HA ALA A 6 -2.594 6.327 2.756 1.00 0.00 H +ATOM 92 CB ALA A 6 -1.859 4.743 4.192 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.734 3.676 4.194 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.019 5.302 4.613 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.653 5.014 4.940 1.00 0.00 H +ATOM 96 C ALA A 6 -1.001 5.135 1.869 1.00 0.00 C +ATOM 97 O ALA A 6 -1.000 4.337 0.902 1.00 0.00 O +ATOM 98 N ALA A 7 0.114 5.859 2.150 1.00 0.00 N +ATOM 99 H ALA A 7 0.070 6.425 3.036 1.00 0.00 H +ATOM 100 CA ALA A 7 1.460 5.646 1.572 1.00 0.00 C +ATOM 101 HA ALA A 7 1.414 5.835 0.507 1.00 0.00 H +ATOM 102 CB ALA A 7 2.382 6.681 2.270 1.00 0.00 C +ATOM 103 HB1 ALA A 7 2.351 6.471 3.324 1.00 0.00 H +ATOM 104 HB2 ALA A 7 3.451 6.525 1.964 1.00 0.00 H +ATOM 105 HB3 ALA A 7 2.040 7.699 2.065 1.00 0.00 H +ATOM 106 C ALA A 7 1.972 4.229 1.784 1.00 0.00 C +ATOM 107 O ALA A 7 2.095 3.848 2.992 1.00 0.00 O +ATOM 108 OXT ALA A 7 2.196 3.431 0.854 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.298 -4.161 2.800 1.00 0.00 N -ATOM 111 H ALA B 1 0.012 -5.122 2.826 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.548 -3.974 1.809 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.511 -3.612 3.031 1.00 0.00 H -ATOM 114 CA ALA B 1 1.353 -3.710 3.719 1.00 0.00 C -ATOM 115 HA ALA B 1 1.198 -2.612 3.866 1.00 0.00 H -ATOM 116 CB ALA B 1 1.085 -4.446 5.076 1.00 0.00 C -ATOM 117 HB1 ALA B 1 0.169 -4.015 5.482 1.00 0.00 H -ATOM 118 HB2 ALA B 1 0.919 -5.465 4.803 1.00 0.00 H -ATOM 119 HB3 ALA B 1 1.993 -4.365 5.725 1.00 0.00 H -ATOM 120 C ALA B 1 2.788 -3.997 3.168 1.00 0.00 C -ATOM 121 O ALA B 1 3.420 -4.940 3.638 1.00 0.00 O -ATOM 122 N ALA B 2 3.238 -3.220 2.186 1.00 0.00 N -ATOM 123 H ALA B 2 2.719 -2.404 1.987 1.00 0.00 H -ATOM 124 CA ALA B 2 4.415 -3.353 1.328 1.00 0.00 C -ATOM 125 HA ALA B 2 5.262 -3.524 1.955 1.00 0.00 H -ATOM 126 CB ALA B 2 4.134 -4.559 0.425 1.00 0.00 C -ATOM 127 HB1 ALA B 2 3.406 -4.324 -0.318 1.00 0.00 H -ATOM 128 HB2 ALA B 2 5.041 -4.765 -0.126 1.00 0.00 H -ATOM 129 HB3 ALA B 2 3.851 -5.378 1.060 1.00 0.00 H -ATOM 130 C ALA B 2 4.619 -1.968 0.588 1.00 0.00 C -ATOM 131 O ALA B 2 4.270 -0.937 1.251 1.00 0.00 O -HETATM 132 N H1D B 3 5.225 -1.926 -0.628 1.00 0.00 N -HETATM 133 H H1D B 3 5.715 -2.737 -0.958 1.00 0.00 H -HETATM 134 CA H1D B 3 5.378 -0.687 -1.391 1.00 0.00 C -HETATM 135 HA H1D B 3 4.583 -0.058 -1.057 1.00 0.00 H -HETATM 136 CB H1D B 3 6.756 -0.059 -1.046 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.647 -0.624 -1.204 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.886 0.832 -1.650 1.00 0.00 H -HETATM 139 CG H1D B 3 6.656 0.532 0.297 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.166 0.013 1.502 1.00 0.00 N -HETATM 141 CE1 H1D B 3 6.638 0.816 2.461 1.00 0.00 C -HETATM 142 HE1 H1D B 3 6.732 0.651 3.577 1.00 0.00 H -HETATM 143 NE2 H1D B 3 5.800 1.746 1.896 1.00 0.00 N -HETATM 144 HE2 H1D B 3 5.342 2.485 2.430 1.00 0.00 H -HETATM 145 CD2 H1D B 3 5.886 1.616 0.552 1.00 0.00 C -HETATM 146 HD2 H1D B 3 5.240 2.128 -0.166 1.00 0.00 H -HETATM 147 P H1D B 3 8.158 -1.461 1.849 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.675 -0.997 1.300 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.212 -1.589 3.318 1.00 0.00 O -HETATM 150 O3P H1D B 3 7.764 -2.628 1.066 1.00 0.00 O -HETATM 151 H1P H1D B 3 10.113 -0.392 1.934 1.00 0.00 H -HETATM 152 C H1D B 3 5.001 -0.733 -2.894 1.00 0.00 C -HETATM 153 O H1D B 3 5.766 -0.309 -3.711 1.00 0.00 O -HETATM 154 N H1E B 4 3.801 -1.216 -3.190 1.00 0.00 N -HETATM 155 H H1E B 4 3.157 -1.602 -2.460 1.00 0.00 H -HETATM 156 CA H1E B 4 3.256 -1.078 -4.513 1.00 0.00 C -HETATM 157 HA H1E B 4 4.037 -1.329 -5.182 1.00 0.00 H -HETATM 158 CB H1E B 4 2.140 -2.096 -4.778 1.00 0.00 C -HETATM 159 HB2 H1E B 4 1.249 -1.758 -4.293 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.925 -2.035 -5.828 1.00 0.00 H -HETATM 161 CG H1E B 4 2.382 -3.548 -4.361 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.605 -3.968 -3.109 1.00 0.00 N -HETATM 163 HD1 H1E B 4 2.472 -3.362 -2.277 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.483 -5.283 -3.042 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.390 -5.921 -2.119 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.231 -5.728 -4.300 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.209 -4.640 -5.168 1.00 0.00 C -HETATM 168 HD2 H1E B 4 1.889 -4.656 -6.197 1.00 0.00 H -HETATM 169 P H1E B 4 1.986 -7.501 -4.685 1.00 0.00 P -HETATM 170 O1P H1E B 4 3.460 -7.926 -5.156 1.00 0.00 O -HETATM 171 O2P H1E B 4 1.731 -8.177 -3.389 1.00 0.00 O -HETATM 172 O3P H1E B 4 1.069 -7.698 -5.821 1.00 0.00 O -HETATM 173 H1P H1E B 4 4.200 -7.918 -4.498 1.00 0.00 H -HETATM 174 C H1E B 4 2.742 0.409 -4.924 1.00 0.00 C -HETATM 175 O H1E B 4 2.458 0.720 -6.084 1.00 0.00 O -HETATM 176 N H2E B 5 2.565 1.322 -3.951 1.00 0.00 N -HETATM 177 H H2E B 5 2.844 1.113 -3.007 1.00 0.00 H -HETATM 178 CA H2E B 5 1.590 2.455 -3.949 1.00 0.00 C -HETATM 179 HA H2E B 5 1.147 2.502 -4.952 1.00 0.00 H -HETATM 180 CB H2E B 5 0.452 2.125 -3.028 1.00 0.00 C -HETATM 181 HB2 H2E B 5 0.013 3.063 -2.595 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.353 1.591 -3.560 1.00 0.00 H -HETATM 183 CG H2E B 5 0.780 1.283 -1.857 1.00 0.00 C -HETATM 184 ND1 H2E B 5 1.440 1.667 -0.725 1.00 0.00 N -HETATM 185 HD1 H2E B 5 1.530 2.606 -0.331 1.00 0.00 H -HETATM 186 CE1 H2E B 5 1.776 0.536 -0.074 1.00 0.00 C -HETATM 187 HE1 H2E B 5 2.145 0.385 0.916 1.00 0.00 H -HETATM 188 NE2 H2E B 5 1.198 -0.564 -0.675 1.00 0.00 N -HETATM 189 CD2 H2E B 5 0.551 -0.056 -1.790 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -0.058 -0.634 -2.512 1.00 0.00 H -HETATM 191 P H2E B 5 1.077 -2.351 -0.071 1.00 0.00 P -HETATM 192 O1P H2E B 5 2.226 -2.240 -0.971 1.00 0.00 O -HETATM 193 O2P H2E B 5 1.131 -1.736 1.247 1.00 0.00 O -HETATM 194 O3P H2E B 5 0.453 -3.644 -0.056 1.00 0.00 O -HETATM 195 C H2E B 5 2.247 3.848 -3.627 1.00 0.00 C -HETATM 196 O H2E B 5 2.510 4.604 -4.542 1.00 0.00 O -ATOM 197 N ALA B 6 2.532 4.146 -2.369 1.00 0.00 N -ATOM 198 H ALA B 6 2.476 3.491 -1.634 1.00 0.00 H -ATOM 199 CA ALA B 6 3.084 5.382 -1.844 1.00 0.00 C -ATOM 200 HA ALA B 6 3.902 5.713 -2.448 1.00 0.00 H -ATOM 201 CB ALA B 6 2.011 6.498 -1.855 1.00 0.00 C -ATOM 202 HB1 ALA B 6 1.172 6.238 -1.187 1.00 0.00 H -ATOM 203 HB2 ALA B 6 2.403 7.441 -1.546 1.00 0.00 H -ATOM 204 HB3 ALA B 6 1.584 6.628 -2.858 1.00 0.00 H -ATOM 205 C ALA B 6 3.712 5.092 -0.470 1.00 0.00 C -ATOM 206 O ALA B 6 3.836 3.921 -0.066 1.00 0.00 O -ATOM 207 N ALA B 7 4.141 6.125 0.218 1.00 0.00 N -ATOM 208 H ALA B 7 3.964 7.079 -0.136 1.00 0.00 H -ATOM 209 CA ALA B 7 4.713 6.183 1.576 1.00 0.00 C -ATOM 210 HA ALA B 7 4.036 5.665 2.277 1.00 0.00 H -ATOM 211 CB ALA B 7 6.058 5.444 1.562 1.00 0.00 C -ATOM 212 HB1 ALA B 7 6.817 6.184 1.318 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.369 5.152 2.544 1.00 0.00 H -ATOM 214 HB3 ALA B 7 6.158 4.626 0.824 1.00 0.00 H -ATOM 215 C ALA B 7 4.794 7.642 2.089 1.00 0.00 C -ATOM 216 O ALA B 7 4.637 8.514 1.200 1.00 0.00 O -ATOM 217 OXT ALA B 7 5.048 7.811 3.278 1.00 0.00 O +ATOM 110 N ALA B 1 1.139 -3.311 2.119 1.00 0.00 N +ATOM 111 H ALA B 1 0.356 -2.980 2.674 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.797 -3.220 1.150 1.00 0.00 H +ATOM 113 H3 ALA B 1 1.988 -2.704 2.219 1.00 0.00 H +ATOM 114 CA ALA B 1 1.408 -4.729 2.340 1.00 0.00 C +ATOM 115 HA ALA B 1 1.609 -4.943 3.416 1.00 0.00 H +ATOM 116 CB ALA B 1 0.194 -5.616 2.048 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -0.140 -5.504 1.044 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.437 -6.632 2.182 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.607 -5.337 2.705 1.00 0.00 H +ATOM 120 C ALA B 1 2.691 -5.200 1.642 1.00 0.00 C +ATOM 121 O ALA B 1 3.629 -5.605 2.307 1.00 0.00 O +ATOM 122 N ALA B 2 2.725 -5.143 0.295 1.00 0.00 N +ATOM 123 H ALA B 2 1.968 -4.679 -0.072 1.00 0.00 H +ATOM 124 CA ALA B 2 3.915 -4.721 -0.451 1.00 0.00 C +ATOM 125 HA ALA B 2 4.826 -5.040 0.014 1.00 0.00 H +ATOM 126 CB ALA B 2 3.738 -5.350 -1.838 1.00 0.00 C +ATOM 127 HB1 ALA B 2 4.655 -5.053 -2.381 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.714 -6.467 -1.713 1.00 0.00 H +ATOM 129 HB3 ALA B 2 2.783 -4.974 -2.248 1.00 0.00 H +ATOM 130 C ALA B 2 3.960 -3.191 -0.371 1.00 0.00 C +ATOM 131 O ALA B 2 3.358 -2.690 0.586 1.00 0.00 O +HETATM 132 N H1D B 3 4.842 -2.535 -1.092 1.00 0.00 N +HETATM 133 H H1D B 3 5.412 -3.011 -1.810 1.00 0.00 H +HETATM 134 CA H1D B 3 5.052 -1.103 -0.902 1.00 0.00 C +HETATM 135 HA H1D B 3 4.083 -0.704 -0.637 1.00 0.00 H +HETATM 136 CB H1D B 3 6.043 -0.835 0.242 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.046 -1.619 0.980 1.00 0.00 H +HETATM 138 HB3 H1D B 3 7.053 -0.685 -0.137 1.00 0.00 H +HETATM 139 CG H1D B 3 5.659 0.400 0.995 1.00 0.00 C +HETATM 140 ND1 H1D B 3 4.687 0.512 1.975 1.00 0.00 N +HETATM 141 CE1 H1D B 3 4.484 1.858 2.164 1.00 0.00 C +HETATM 142 HE1 H1D B 3 3.616 2.231 2.708 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.241 2.510 1.234 1.00 0.00 N +HETATM 144 HE2 H1D B 3 5.227 3.513 1.035 1.00 0.00 H +HETATM 145 CD2 H1D B 3 6.010 1.625 0.559 1.00 0.00 C +HETATM 146 HD2 H1D B 3 6.766 1.876 -0.172 1.00 0.00 H +HETATM 147 P H1D B 3 3.874 -0.760 3.119 1.00 0.00 P +HETATM 148 O1P H1D B 3 3.960 0.035 4.442 1.00 0.00 O +HETATM 149 O2P H1D B 3 2.465 -0.856 2.776 1.00 0.00 O +HETATM 150 O3P H1D B 3 4.762 -1.938 3.276 1.00 0.00 O +HETATM 151 H1P H1D B 3 3.249 0.668 4.581 1.00 0.00 H +HETATM 152 C H1D B 3 5.190 -0.198 -2.176 1.00 0.00 C +HETATM 153 O H1D B 3 6.160 0.498 -2.340 1.00 0.00 O +HETATM 154 N H1E B 4 4.217 -0.278 -3.071 1.00 0.00 N +HETATM 155 H H1E B 4 3.543 -1.083 -3.065 1.00 0.00 H +HETATM 156 CA H1E B 4 4.256 0.479 -4.287 1.00 0.00 C +HETATM 157 HA H1E B 4 5.273 0.695 -4.511 1.00 0.00 H +HETATM 158 CB H1E B 4 3.759 -0.322 -5.531 1.00 0.00 C +HETATM 159 HB2 H1E B 4 2.721 -0.300 -5.636 1.00 0.00 H +HETATM 160 HB3 H1E B 4 4.162 0.195 -6.397 1.00 0.00 H +HETATM 161 CG H1E B 4 4.238 -1.741 -5.495 1.00 0.00 C +HETATM 162 ND1 H1E B 4 3.480 -2.802 -5.140 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.566 -2.760 -4.654 1.00 0.00 H +HETATM 164 CE1 H1E B 4 4.308 -3.817 -5.001 1.00 0.00 C +HETATM 165 HE1 H1E B 4 3.990 -4.815 -4.569 1.00 0.00 H +HETATM 166 NE2 H1E B 4 5.579 -3.421 -5.176 1.00 0.00 N +HETATM 167 CD2 H1E B 4 5.538 -2.102 -5.536 1.00 0.00 C +HETATM 168 HD2 H1E B 4 6.436 -1.452 -5.628 1.00 0.00 H +HETATM 169 P H1E B 4 6.954 -4.216 -4.282 1.00 0.00 P +HETATM 170 O1P H1E B 4 8.337 -3.577 -4.853 1.00 0.00 O +HETATM 171 O2P H1E B 4 6.662 -3.699 -2.931 1.00 0.00 O +HETATM 172 O3P H1E B 4 6.809 -5.652 -4.625 1.00 0.00 O +HETATM 173 H1P H1E B 4 8.704 -3.904 -5.635 1.00 0.00 H +HETATM 174 C H1E B 4 3.551 1.888 -4.258 1.00 0.00 C +HETATM 175 O H1E B 4 3.301 2.483 -5.303 1.00 0.00 O +HETATM 176 N H2E B 5 3.064 2.423 -3.118 1.00 0.00 N +HETATM 177 H H2E B 5 3.309 2.047 -2.201 1.00 0.00 H +HETATM 178 CA H2E B 5 1.882 3.353 -3.050 1.00 0.00 C +HETATM 179 HA H2E B 5 1.444 3.274 -4.061 1.00 0.00 H +HETATM 180 CB H2E B 5 0.837 2.891 -2.084 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.926 3.476 -1.172 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.157 3.038 -2.461 1.00 0.00 H +HETATM 183 CG H2E B 5 0.939 1.536 -1.572 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.638 1.209 -0.461 1.00 0.00 N +HETATM 185 HD1 H2E B 5 2.035 1.881 0.215 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.717 -0.116 -0.409 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.001 -0.782 0.402 1.00 0.00 H +HETATM 188 NE2 H2E B 5 0.993 -0.656 -1.442 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.457 0.425 -2.158 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.200 0.378 -3.096 1.00 0.00 H +HETATM 191 P H2E B 5 0.825 -2.460 -1.924 1.00 0.00 P +HETATM 192 O1P H2E B 5 -0.471 -2.316 -2.623 1.00 0.00 O +HETATM 193 O2P H2E B 5 2.014 -2.508 -2.782 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.801 -3.157 -0.649 1.00 0.00 O +HETATM 195 C H2E B 5 2.334 4.835 -2.926 1.00 0.00 C +HETATM 196 O H2E B 5 2.099 5.611 -3.861 1.00 0.00 O +ATOM 197 N ALA B 6 3.066 5.160 -1.878 1.00 0.00 N +ATOM 198 H ALA B 6 3.150 4.595 -1.085 1.00 0.00 H +ATOM 199 CA ALA B 6 3.824 6.354 -1.696 1.00 0.00 C +ATOM 200 HA ALA B 6 4.413 6.555 -2.567 1.00 0.00 H +ATOM 201 CB ALA B 6 2.957 7.596 -1.444 1.00 0.00 C +ATOM 202 HB1 ALA B 6 2.535 7.575 -0.428 1.00 0.00 H +ATOM 203 HB2 ALA B 6 3.515 8.488 -1.598 1.00 0.00 H +ATOM 204 HB3 ALA B 6 2.097 7.631 -2.140 1.00 0.00 H +ATOM 205 C ALA B 6 4.809 6.082 -0.541 1.00 0.00 C +ATOM 206 O ALA B 6 4.628 5.164 0.250 1.00 0.00 O +ATOM 207 N ALA B 7 5.875 6.854 -0.435 1.00 0.00 N +ATOM 208 H ALA B 7 6.046 7.619 -1.124 1.00 0.00 H +ATOM 209 CA ALA B 7 7.005 6.713 0.512 1.00 0.00 C +ATOM 210 HA ALA B 7 6.647 6.772 1.542 1.00 0.00 H +ATOM 211 CB ALA B 7 7.660 5.329 0.299 1.00 0.00 C +ATOM 212 HB1 ALA B 7 8.397 5.398 -0.513 1.00 0.00 H +ATOM 213 HB2 ALA B 7 8.282 5.052 1.123 1.00 0.00 H +ATOM 214 HB3 ALA B 7 7.049 4.482 -0.034 1.00 0.00 H +ATOM 215 C ALA B 7 7.998 7.879 0.378 1.00 0.00 C +ATOM 216 O ALA B 7 7.886 8.584 -0.648 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.803 8.015 1.292 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 2 -ATOM 1 N ALA A 1 -6.384 -5.457 -0.961 1.00 0.00 N -ATOM 2 H ALA A 1 -6.684 -6.116 -1.671 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.095 -4.626 -1.431 1.00 0.00 H -ATOM 4 H3 ALA A 1 -7.138 -5.246 -0.335 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.262 -5.871 -0.158 1.00 0.00 C -ATOM 6 HA ALA A 1 -5.092 -5.093 0.623 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.508 -7.170 0.575 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.703 -7.975 -0.137 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.646 -7.407 1.214 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.320 -7.059 1.331 1.00 0.00 H -ATOM 11 C ALA A 1 -4.010 -5.957 -1.066 1.00 0.00 C -ATOM 12 O ALA A 1 -3.422 -7.018 -1.150 1.00 0.00 O -ATOM 13 N ALA A 2 -3.620 -4.838 -1.627 1.00 0.00 N -ATOM 14 H ALA A 2 -4.241 -4.042 -1.635 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.271 -4.309 -1.501 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.674 -5.048 -1.042 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.572 -4.015 -2.809 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.236 -3.447 -3.484 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.715 -3.425 -2.569 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.142 -4.913 -3.246 1.00 0.00 H -ATOM 21 C ALA A 2 -2.486 -3.143 -0.516 1.00 0.00 C -ATOM 22 O ALA A 2 -2.982 -3.438 0.565 1.00 0.00 O -HETATM 23 N H1D A 3 -2.484 -1.862 -0.902 1.00 0.00 N -HETATM 24 H H1D A 3 -2.402 -1.649 -1.897 1.00 0.00 H -HETATM 25 CA H1D A 3 -2.928 -0.761 -0.017 1.00 0.00 C -HETATM 26 HA H1D A 3 -3.791 -1.050 0.559 1.00 0.00 H -HETATM 27 CB H1D A 3 -1.844 -0.580 1.094 1.00 0.00 C -HETATM 28 HB2 H1D A 3 -1.767 -1.576 1.562 1.00 0.00 H -HETATM 29 HB3 H1D A 3 -0.905 -0.331 0.515 1.00 0.00 H -HETATM 30 CG H1D A 3 -1.787 0.551 2.082 1.00 0.00 C -HETATM 31 ND1 H1D A 3 -1.717 0.435 3.468 1.00 0.00 N -HETATM 32 CE1 H1D A 3 -1.110 1.564 3.778 1.00 0.00 C -HETATM 33 HE1 H1D A 3 -0.586 1.732 4.709 1.00 0.00 H -HETATM 34 NE2 H1D A 3 -0.945 2.407 2.727 1.00 0.00 N -HETATM 35 HE2 H1D A 3 -0.314 3.199 2.746 1.00 0.00 H -HETATM 36 CD2 H1D A 3 -1.413 1.781 1.661 1.00 0.00 C -HETATM 37 HD2 H1D A 3 -1.222 2.078 0.637 1.00 0.00 H -HETATM 38 P H1D A 3 -1.763 -1.112 4.466 1.00 0.00 P -HETATM 39 O1P H1D A 3 -0.463 -1.138 5.499 1.00 0.00 O -HETATM 40 O2P H1D A 3 -3.025 -0.580 5.045 1.00 0.00 O -HETATM 41 O3P H1D A 3 -1.752 -2.394 3.748 1.00 0.00 O -HETATM 42 H1P H1D A 3 -0.518 -0.425 6.169 1.00 0.00 H -HETATM 43 C H1D A 3 -3.253 0.592 -0.722 1.00 0.00 C -HETATM 44 O H1D A 3 -2.445 1.194 -1.452 1.00 0.00 O -HETATM 45 N H1E A 4 -4.389 1.132 -0.407 1.00 0.00 N -HETATM 46 H H1E A 4 -4.964 0.486 0.120 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.876 2.454 -0.697 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.004 3.050 -0.999 1.00 0.00 H -HETATM 49 CB H1E A 4 -5.774 2.302 -1.925 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -6.816 2.152 -1.596 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -5.791 3.239 -2.535 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.377 1.119 -2.797 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -5.843 -0.182 -2.677 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.481 -0.483 -1.957 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -5.196 -0.944 -3.567 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -5.245 -1.998 -3.665 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -4.313 -0.196 -4.247 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.454 1.107 -3.800 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -3.789 1.906 -4.167 1.00 0.00 H -HETATM 60 P H1E A 4 -2.871 -0.867 -5.136 1.00 0.00 P -HETATM 61 O1P H1E A 4 -1.953 -0.871 -3.854 1.00 0.00 O -HETATM 62 O2P H1E A 4 -3.409 -2.243 -5.314 1.00 0.00 O -HETATM 63 O3P H1E A 4 -2.189 -0.055 -6.134 1.00 0.00 O -HETATM 64 H1P H1E A 4 -1.822 -0.009 -3.451 1.00 0.00 H -HETATM 65 C H1E A 4 -5.515 3.155 0.497 1.00 0.00 C -HETATM 66 O H1E A 4 -6.265 4.115 0.406 1.00 0.00 O -HETATM 67 N H2E A 5 -5.285 2.639 1.691 1.00 0.00 N -HETATM 68 H H2E A 5 -4.637 1.870 1.584 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.933 2.864 2.935 1.00 0.00 C -HETATM 70 HA H2E A 5 -7.012 2.984 2.733 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.671 1.610 3.759 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -4.646 1.593 4.197 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -6.359 1.581 4.655 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.884 0.237 3.097 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -5.232 -0.924 3.462 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -4.521 -0.872 4.210 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.397 -1.805 2.458 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.967 -2.827 2.495 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.184 -1.313 1.483 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.525 -0.032 1.885 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.199 0.563 1.315 1.00 0.00 H -HETATM 82 P H2E A 5 -6.601 -2.351 -0.033 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.381 -1.157 -0.458 1.00 0.00 O -HETATM 84 O2P H2E A 5 -5.694 -2.800 -1.069 1.00 0.00 O -HETATM 85 O3P H2E A 5 -7.355 -3.475 0.626 1.00 0.00 O -HETATM 86 C H2E A 5 -5.352 4.093 3.688 1.00 0.00 C -HETATM 87 O H2E A 5 -5.968 4.726 4.544 1.00 0.00 O -ATOM 88 N ALA A 6 -4.094 4.368 3.384 1.00 0.00 N -ATOM 89 H ALA A 6 -3.774 3.746 2.679 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.242 5.539 3.600 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.888 6.437 3.422 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.609 5.565 5.005 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.885 4.755 5.096 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -2.067 6.476 5.169 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.540 5.372 5.645 1.00 0.00 H -ATOM 96 C ALA A 6 -2.246 5.576 2.426 1.00 0.00 C -ATOM 97 O ALA A 6 -2.512 4.979 1.382 1.00 0.00 O -ATOM 98 N ALA A 7 -1.112 6.212 2.602 1.00 0.00 N -ATOM 99 H ALA A 7 -0.884 6.728 3.517 1.00 0.00 H -ATOM 100 CA ALA A 7 0.071 6.167 1.700 1.00 0.00 C -ATOM 101 HA ALA A 7 -0.254 6.423 0.672 1.00 0.00 H -ATOM 102 CB ALA A 7 1.080 7.265 2.225 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.310 7.070 3.225 1.00 0.00 H -ATOM 104 HB2 ALA A 7 2.017 7.246 1.643 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.644 8.264 2.179 1.00 0.00 H -ATOM 106 C ALA A 7 0.629 4.720 1.618 1.00 0.00 C -ATOM 107 O ALA A 7 1.052 4.187 2.632 1.00 0.00 O -ATOM 108 OXT ALA A 7 0.602 4.250 0.458 1.00 0.00 O +ATOM 1 N ALA A 1 -3.844 -4.265 2.977 1.00 0.00 N +ATOM 2 H ALA A 1 -4.684 -3.727 2.725 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.012 -3.730 2.643 1.00 0.00 H +ATOM 4 H3 ALA A 1 -3.832 -4.371 4.014 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.818 -5.678 2.438 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.068 -6.139 3.021 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.069 -6.516 2.634 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.843 -6.235 1.932 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.761 -7.527 2.486 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.387 -6.558 3.697 1.00 0.00 H +ATOM 11 C ALA A 1 -3.372 -5.772 0.942 1.00 0.00 C +ATOM 12 O ALA A 1 -2.565 -6.622 0.613 1.00 0.00 O +ATOM 13 N ALA A 2 -3.838 -4.896 0.071 1.00 0.00 N +ATOM 14 H ALA A 2 -4.596 -4.275 0.276 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.837 -4.246 -0.831 1.00 0.00 C +ATOM 16 HA ALA A 2 -2.029 -4.937 -1.033 1.00 0.00 H +ATOM 17 CB ALA A 2 -3.450 -3.839 -2.186 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -4.237 -3.098 -1.990 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.620 -3.389 -2.713 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.764 -4.674 -2.779 1.00 0.00 H +ATOM 21 C ALA A 2 -2.219 -3.142 0.009 1.00 0.00 C +ATOM 22 O ALA A 2 -1.727 -3.369 1.119 1.00 0.00 O +HETATM 23 N H1D A 3 -2.553 -1.891 -0.297 1.00 0.00 N +HETATM 24 H H1D A 3 -2.646 -1.716 -1.269 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.663 -0.780 0.659 1.00 0.00 C +HETATM 26 HA H1D A 3 -3.184 -1.216 1.451 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.198 -0.412 1.053 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -0.729 -1.353 1.250 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.775 0.049 0.135 1.00 0.00 H +HETATM 30 CG H1D A 3 -0.877 0.394 2.269 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -0.912 -0.040 3.587 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -0.088 0.815 4.221 1.00 0.00 C +HETATM 33 HE1 H1D A 3 0.183 0.804 5.266 1.00 0.00 H +HETATM 34 NE2 H1D A 3 0.311 1.828 3.400 1.00 0.00 N +HETATM 35 HE2 H1D A 3 1.058 2.502 3.639 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -0.201 1.540 2.203 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -0.050 2.114 1.313 1.00 0.00 H +HETATM 38 P H1D A 3 -1.715 -1.522 4.345 1.00 0.00 P +HETATM 39 O1P H1D A 3 -1.532 -1.300 5.991 1.00 0.00 O +HETATM 40 O2P H1D A 3 -3.097 -1.556 3.903 1.00 0.00 O +HETATM 41 O3P H1D A 3 -0.853 -2.663 3.966 1.00 0.00 O +HETATM 42 H1P H1D A 3 -2.160 -0.673 6.407 1.00 0.00 H +HETATM 43 C H1D A 3 -3.483 0.376 0.038 1.00 0.00 C +HETATM 44 O H1D A 3 -3.009 1.514 -0.126 1.00 0.00 O +HETATM 45 N H1E A 4 -4.766 0.125 -0.215 1.00 0.00 N +HETATM 46 H H1E A 4 -5.056 -0.834 0.043 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.653 1.046 -0.854 1.00 0.00 C +HETATM 48 HA H1E A 4 -5.077 1.546 -1.659 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.840 0.314 -1.518 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.578 0.111 -0.724 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -7.375 1.016 -2.216 1.00 0.00 H +HETATM 52 CG H1E A 4 -6.523 -0.971 -2.263 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.790 -2.229 -1.796 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.085 -2.465 -0.850 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.571 -3.092 -2.801 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -6.730 -4.134 -2.786 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -6.201 -2.431 -3.913 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -6.204 -1.092 -3.584 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -6.058 -0.311 -4.358 1.00 0.00 H +HETATM 60 P H1E A 4 -5.854 -3.163 -5.564 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.246 -3.041 -6.316 1.00 0.00 O +HETATM 62 O2P H1E A 4 -4.871 -2.236 -6.148 1.00 0.00 O +HETATM 63 O3P H1E A 4 -5.582 -4.603 -5.283 1.00 0.00 O +HETATM 64 H1P H1E A 4 -7.857 -3.674 -5.982 1.00 0.00 H +HETATM 65 C H1E A 4 -6.130 2.226 0.016 1.00 0.00 C +HETATM 66 O H1E A 4 -7.243 2.733 -0.103 1.00 0.00 O +HETATM 67 N H2E A 5 -5.341 2.659 0.982 1.00 0.00 N +HETATM 68 H H2E A 5 -4.417 2.212 0.838 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.633 3.215 2.253 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.663 3.584 2.271 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.543 2.165 3.315 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.480 1.802 3.462 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -5.968 2.556 4.271 1.00 0.00 H +HETATM 74 CG H2E A 5 -6.411 0.964 2.995 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -7.672 0.908 2.388 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -8.242 1.756 2.262 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -7.992 -0.349 1.979 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -8.929 -0.747 1.521 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.881 -1.077 2.250 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -5.955 -0.275 2.852 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -4.957 -0.495 3.167 1.00 0.00 H +HETATM 82 P H2E A 5 -6.623 -2.777 1.669 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.818 -2.926 0.774 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.379 -2.691 0.908 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.571 -3.637 2.881 1.00 0.00 O +HETATM 86 C H2E A 5 -4.707 4.415 2.625 1.00 0.00 C +HETATM 87 O H2E A 5 -5.135 5.345 3.296 1.00 0.00 O +ATOM 88 N ALA A 6 -3.413 4.291 2.296 1.00 0.00 N +ATOM 89 H ALA A 6 -3.162 3.518 1.725 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.393 5.199 2.809 1.00 0.00 C +ATOM 91 HA ALA A 6 -2.762 6.262 2.643 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.121 4.987 4.320 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.476 4.125 4.443 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.619 5.845 4.739 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -3.154 4.771 4.826 1.00 0.00 H +ATOM 96 C ALA A 6 -1.130 5.120 1.898 1.00 0.00 C +ATOM 97 O ALA A 6 -1.079 4.523 0.820 1.00 0.00 O +ATOM 98 N ALA A 7 -0.046 5.645 2.399 1.00 0.00 N +ATOM 99 H ALA A 7 -0.046 6.109 3.348 1.00 0.00 H +ATOM 100 CA ALA A 7 1.351 5.610 1.860 1.00 0.00 C +ATOM 101 HA ALA A 7 1.301 5.776 0.774 1.00 0.00 H +ATOM 102 CB ALA A 7 2.133 6.808 2.523 1.00 0.00 C +ATOM 103 HB1 ALA A 7 2.259 6.607 3.543 1.00 0.00 H +ATOM 104 HB2 ALA A 7 3.138 6.891 2.081 1.00 0.00 H +ATOM 105 HB3 ALA A 7 1.618 7.760 2.444 1.00 0.00 H +ATOM 106 C ALA A 7 1.974 4.188 2.049 1.00 0.00 C +ATOM 107 O ALA A 7 2.194 3.739 3.175 1.00 0.00 O +ATOM 108 OXT ALA A 7 2.226 3.659 0.929 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.480 -3.850 2.768 1.00 0.00 N -ATOM 111 H ALA B 1 0.321 -4.808 2.558 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.714 -3.346 1.937 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.378 -3.373 2.931 1.00 0.00 H -ATOM 114 CA ALA B 1 1.520 -3.608 3.782 1.00 0.00 C -ATOM 115 HA ALA B 1 1.543 -2.513 3.943 1.00 0.00 H -ATOM 116 CB ALA B 1 1.170 -4.276 5.106 1.00 0.00 C -ATOM 117 HB1 ALA B 1 0.183 -3.986 5.540 1.00 0.00 H -ATOM 118 HB2 ALA B 1 1.129 -5.313 4.928 1.00 0.00 H -ATOM 119 HB3 ALA B 1 1.948 -4.108 5.887 1.00 0.00 H -ATOM 120 C ALA B 1 2.920 -4.017 3.149 1.00 0.00 C -ATOM 121 O ALA B 1 3.443 -5.099 3.451 1.00 0.00 O -ATOM 122 N ALA B 2 3.368 -3.196 2.243 1.00 0.00 N -ATOM 123 H ALA B 2 2.734 -2.443 1.963 1.00 0.00 H -ATOM 124 CA ALA B 2 4.495 -3.338 1.297 1.00 0.00 C -ATOM 125 HA ALA B 2 5.436 -3.601 1.843 1.00 0.00 H -ATOM 126 CB ALA B 2 4.145 -4.483 0.292 1.00 0.00 C -ATOM 127 HB1 ALA B 2 3.544 -4.084 -0.511 1.00 0.00 H -ATOM 128 HB2 ALA B 2 5.104 -4.880 -0.145 1.00 0.00 H -ATOM 129 HB3 ALA B 2 3.652 -5.300 0.846 1.00 0.00 H -ATOM 130 C ALA B 2 4.616 -1.982 0.626 1.00 0.00 C -ATOM 131 O ALA B 2 4.172 -0.997 1.267 1.00 0.00 O -HETATM 132 N H1D B 3 5.079 -1.895 -0.628 1.00 0.00 N -HETATM 133 H H1D B 3 5.514 -2.698 -1.018 1.00 0.00 H -HETATM 134 CA H1D B 3 5.200 -0.618 -1.346 1.00 0.00 C -HETATM 135 HA H1D B 3 4.472 0.077 -0.912 1.00 0.00 H -HETATM 136 CB H1D B 3 6.638 -0.099 -1.042 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.374 -0.901 -1.006 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.932 0.653 -1.820 1.00 0.00 H -HETATM 139 CG H1D B 3 6.704 0.523 0.300 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.177 -0.032 1.564 1.00 0.00 N -HETATM 141 CE1 H1D B 3 6.718 0.792 2.541 1.00 0.00 C -HETATM 142 HE1 H1D B 3 6.897 0.670 3.605 1.00 0.00 H -HETATM 143 NE2 H1D B 3 5.963 1.764 1.965 1.00 0.00 N -HETATM 144 HE2 H1D B 3 5.497 2.512 2.494 1.00 0.00 H -HETATM 145 CD2 H1D B 3 5.976 1.641 0.568 1.00 0.00 C -HETATM 146 HD2 H1D B 3 5.459 2.252 -0.191 1.00 0.00 H -HETATM 147 P H1D B 3 8.223 -1.458 1.777 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.446 -1.091 0.881 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.585 -1.196 3.196 1.00 0.00 O -HETATM 150 O3P H1D B 3 7.790 -2.805 1.360 1.00 0.00 O -HETATM 151 H1P H1D B 3 10.071 -0.456 1.304 1.00 0.00 H -HETATM 152 C H1D B 3 4.871 -0.645 -2.857 1.00 0.00 C -HETATM 153 O H1D B 3 5.713 -0.484 -3.721 1.00 0.00 O -HETATM 154 N H1E B 4 3.610 -0.889 -3.171 1.00 0.00 N -HETATM 155 H H1E B 4 2.936 -1.241 -2.475 1.00 0.00 H -HETATM 156 CA H1E B 4 3.052 -0.899 -4.510 1.00 0.00 C -HETATM 157 HA H1E B 4 3.836 -1.188 -5.194 1.00 0.00 H -HETATM 158 CB H1E B 4 1.887 -1.930 -4.672 1.00 0.00 C -HETATM 159 HB2 H1E B 4 1.117 -1.517 -4.067 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.523 -1.838 -5.722 1.00 0.00 H -HETATM 161 CG H1E B 4 2.162 -3.359 -4.287 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.359 -3.816 -3.005 1.00 0.00 N -HETATM 163 HD1 H1E B 4 2.230 -3.260 -2.163 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.302 -5.154 -2.951 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.188 -5.844 -2.102 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.178 -5.573 -4.187 1.00 0.00 N -HETATM 167 CD2 H1E B 4 1.999 -4.469 -5.029 1.00 0.00 C -HETATM 168 HD2 H1E B 4 1.632 -4.383 -6.063 1.00 0.00 H -HETATM 169 P H1E B 4 2.022 -7.389 -4.686 1.00 0.00 P -HETATM 170 O1P H1E B 4 3.443 -7.939 -5.054 1.00 0.00 O -HETATM 171 O2P H1E B 4 1.573 -8.005 -3.402 1.00 0.00 O -HETATM 172 O3P H1E B 4 1.161 -7.355 -5.877 1.00 0.00 O -HETATM 173 H1P H1E B 4 3.994 -8.172 -4.303 1.00 0.00 H -HETATM 174 C H1E B 4 2.591 0.553 -4.960 1.00 0.00 C -HETATM 175 O H1E B 4 2.313 0.787 -6.097 1.00 0.00 O -HETATM 176 N H2E B 5 2.343 1.415 -3.931 1.00 0.00 N -HETATM 177 H H2E B 5 2.540 1.163 -3.036 1.00 0.00 H -HETATM 178 CA H2E B 5 1.406 2.548 -3.988 1.00 0.00 C -HETATM 179 HA H2E B 5 0.890 2.603 -4.946 1.00 0.00 H -HETATM 180 CB H2E B 5 0.262 2.270 -3.048 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.053 3.230 -2.717 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.572 1.834 -3.594 1.00 0.00 H -HETATM 183 CG H2E B 5 0.590 1.449 -1.835 1.00 0.00 C -HETATM 184 ND1 H2E B 5 1.381 1.832 -0.735 1.00 0.00 N -HETATM 185 HD1 H2E B 5 1.449 2.748 -0.287 1.00 0.00 H -HETATM 186 CE1 H2E B 5 1.680 0.660 -0.116 1.00 0.00 C -HETATM 187 HE1 H2E B 5 2.104 0.601 0.823 1.00 0.00 H -HETATM 188 NE2 H2E B 5 1.092 -0.393 -0.747 1.00 0.00 N -HETATM 189 CD2 H2E B 5 0.433 0.085 -1.859 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -0.034 -0.481 -2.612 1.00 0.00 H -HETATM 191 P H2E B 5 1.022 -2.175 -0.088 1.00 0.00 P -HETATM 192 O1P H2E B 5 2.070 -1.951 -1.094 1.00 0.00 O -HETATM 193 O2P H2E B 5 1.143 -1.573 1.280 1.00 0.00 O -HETATM 194 O3P H2E B 5 0.504 -3.544 -0.026 1.00 0.00 O -HETATM 195 C H2E B 5 2.132 3.911 -3.686 1.00 0.00 C -HETATM 196 O H2E B 5 2.319 4.758 -4.548 1.00 0.00 O -ATOM 197 N ALA B 6 2.518 4.088 -2.404 1.00 0.00 N -ATOM 198 H ALA B 6 2.377 3.330 -1.791 1.00 0.00 H -ATOM 199 CA ALA B 6 3.061 5.323 -1.838 1.00 0.00 C -ATOM 200 HA ALA B 6 3.844 5.721 -2.479 1.00 0.00 H -ATOM 201 CB ALA B 6 1.927 6.334 -1.674 1.00 0.00 C -ATOM 202 HB1 ALA B 6 1.185 6.033 -0.926 1.00 0.00 H -ATOM 203 HB2 ALA B 6 2.397 7.220 -1.396 1.00 0.00 H -ATOM 204 HB3 ALA B 6 1.266 6.389 -2.599 1.00 0.00 H -ATOM 205 C ALA B 6 3.756 5.117 -0.463 1.00 0.00 C -ATOM 206 O ALA B 6 3.751 3.982 0.016 1.00 0.00 O -ATOM 207 N ALA B 7 4.324 6.170 0.140 1.00 0.00 N -ATOM 208 H ALA B 7 4.241 7.134 -0.235 1.00 0.00 H -ATOM 209 CA ALA B 7 4.873 6.111 1.525 1.00 0.00 C -ATOM 210 HA ALA B 7 4.319 5.421 2.130 1.00 0.00 H -ATOM 211 CB ALA B 7 6.280 5.458 1.431 1.00 0.00 C -ATOM 212 HB1 ALA B 7 6.885 5.810 0.607 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.874 5.659 2.297 1.00 0.00 H -ATOM 214 HB3 ALA B 7 6.240 4.350 1.262 1.00 0.00 H -ATOM 215 C ALA B 7 4.955 7.522 2.216 1.00 0.00 C -ATOM 216 O ALA B 7 4.584 8.425 1.498 1.00 0.00 O -ATOM 217 OXT ALA B 7 5.351 7.538 3.412 1.00 0.00 O +ATOM 110 N ALA B 1 1.262 -3.275 2.118 1.00 0.00 N +ATOM 111 H ALA B 1 0.627 -2.836 2.802 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.821 -3.213 1.193 1.00 0.00 H +ATOM 113 H3 ALA B 1 2.054 -2.638 2.183 1.00 0.00 H +ATOM 114 CA ALA B 1 1.540 -4.674 2.480 1.00 0.00 C +ATOM 115 HA ALA B 1 1.929 -4.686 3.493 1.00 0.00 H +ATOM 116 CB ALA B 1 0.305 -5.510 2.370 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -0.087 -5.495 1.326 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.510 -6.542 2.609 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.443 -5.086 3.086 1.00 0.00 H +ATOM 120 C ALA B 1 2.722 -5.210 1.633 1.00 0.00 C +ATOM 121 O ALA B 1 3.625 -5.780 2.242 1.00 0.00 O +ATOM 122 N ALA B 2 2.637 -5.042 0.343 1.00 0.00 N +ATOM 123 H ALA B 2 1.804 -4.692 -0.039 1.00 0.00 H +ATOM 124 CA ALA B 2 3.786 -4.682 -0.477 1.00 0.00 C +ATOM 125 HA ALA B 2 4.679 -5.140 0.018 1.00 0.00 H +ATOM 126 CB ALA B 2 3.509 -5.327 -1.843 1.00 0.00 C +ATOM 127 HB1 ALA B 2 4.122 -4.870 -2.614 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.703 -6.397 -1.743 1.00 0.00 H +ATOM 129 HB3 ALA B 2 2.429 -5.183 -2.078 1.00 0.00 H +ATOM 130 C ALA B 2 4.004 -3.191 -0.472 1.00 0.00 C +ATOM 131 O ALA B 2 3.379 -2.610 0.434 1.00 0.00 O +HETATM 132 N H1D B 3 4.850 -2.522 -1.301 1.00 0.00 N +HETATM 133 H H1D B 3 5.578 -3.057 -1.803 1.00 0.00 H +HETATM 134 CA H1D B 3 4.988 -1.040 -1.063 1.00 0.00 C +HETATM 135 HA H1D B 3 4.010 -0.759 -0.704 1.00 0.00 H +HETATM 136 CB H1D B 3 5.905 -0.773 0.143 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.030 -1.562 0.886 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.925 -0.575 -0.285 1.00 0.00 H +HETATM 139 CG H1D B 3 5.540 0.423 0.924 1.00 0.00 C +HETATM 140 ND1 H1D B 3 4.761 0.564 2.087 1.00 0.00 N +HETATM 141 CE1 H1D B 3 4.498 1.866 2.260 1.00 0.00 C +HETATM 142 HE1 H1D B 3 3.835 2.259 3.016 1.00 0.00 H +HETATM 143 NE2 H1D B 3 4.984 2.567 1.160 1.00 0.00 N +HETATM 144 HE2 H1D B 3 4.593 3.418 0.876 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.611 1.632 0.332 1.00 0.00 C +HETATM 146 HD2 H1D B 3 6.077 1.811 -0.615 1.00 0.00 H +HETATM 147 P H1D B 3 4.030 -0.679 3.210 1.00 0.00 P +HETATM 148 O1P H1D B 3 4.164 0.051 4.661 1.00 0.00 O +HETATM 149 O2P H1D B 3 2.612 -0.931 2.857 1.00 0.00 O +HETATM 150 O3P H1D B 3 4.910 -1.805 3.193 1.00 0.00 O +HETATM 151 H1P H1D B 3 3.438 0.655 4.893 1.00 0.00 H +HETATM 152 C H1D B 3 5.158 -0.134 -2.303 1.00 0.00 C +HETATM 153 O H1D B 3 6.241 0.316 -2.663 1.00 0.00 O +HETATM 154 N H1E B 4 4.027 0.055 -3.032 1.00 0.00 N +HETATM 155 H H1E B 4 3.214 -0.513 -2.870 1.00 0.00 H +HETATM 156 CA H1E B 4 4.056 0.715 -4.385 1.00 0.00 C +HETATM 157 HA H1E B 4 5.099 0.903 -4.673 1.00 0.00 H +HETATM 158 CB H1E B 4 3.452 -0.254 -5.416 1.00 0.00 C +HETATM 159 HB2 H1E B 4 2.382 -0.236 -5.260 1.00 0.00 H +HETATM 160 HB3 H1E B 4 3.657 0.256 -6.452 1.00 0.00 H +HETATM 161 CG H1E B 4 4.036 -1.646 -5.337 1.00 0.00 C +HETATM 162 ND1 H1E B 4 3.326 -2.824 -5.105 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.331 -2.859 -4.915 1.00 0.00 H +HETATM 164 CE1 H1E B 4 4.234 -3.852 -4.886 1.00 0.00 C +HETATM 165 HE1 H1E B 4 3.962 -4.864 -4.596 1.00 0.00 H +HETATM 166 NE2 H1E B 4 5.460 -3.327 -4.886 1.00 0.00 N +HETATM 167 CD2 H1E B 4 5.361 -1.954 -5.130 1.00 0.00 C +HETATM 168 HD2 H1E B 4 6.191 -1.268 -5.169 1.00 0.00 H +HETATM 169 P H1E B 4 7.040 -4.148 -4.250 1.00 0.00 P +HETATM 170 O1P H1E B 4 8.271 -3.425 -4.850 1.00 0.00 O +HETATM 171 O2P H1E B 4 6.958 -3.988 -2.775 1.00 0.00 O +HETATM 172 O3P H1E B 4 6.933 -5.491 -4.887 1.00 0.00 O +HETATM 173 H1P H1E B 4 8.580 -3.764 -5.689 1.00 0.00 H +HETATM 174 C H1E B 4 3.423 2.168 -4.432 1.00 0.00 C +HETATM 175 O H1E B 4 3.370 2.820 -5.437 1.00 0.00 O +HETATM 176 N H2E B 5 2.757 2.500 -3.289 1.00 0.00 N +HETATM 177 H H2E B 5 2.830 1.890 -2.544 1.00 0.00 H +HETATM 178 CA H2E B 5 1.688 3.466 -3.165 1.00 0.00 C +HETATM 179 HA H2E B 5 1.069 3.459 -4.068 1.00 0.00 H +HETATM 180 CB H2E B 5 0.673 3.059 -2.107 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.797 3.663 -1.243 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.331 3.209 -2.506 1.00 0.00 H +HETATM 183 CG H2E B 5 0.768 1.693 -1.553 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.583 1.372 -0.491 1.00 0.00 N +HETATM 185 HD1 H2E B 5 2.069 2.044 0.126 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.676 0.002 -0.542 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.163 -0.545 0.204 1.00 0.00 H +HETATM 188 NE2 H2E B 5 0.952 -0.504 -1.568 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.415 0.552 -2.252 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.179 0.488 -3.164 1.00 0.00 H +HETATM 191 P H2E B 5 0.752 -2.265 -1.994 1.00 0.00 P +HETATM 192 O1P H2E B 5 -0.528 -2.095 -2.706 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.962 -2.330 -2.769 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.736 -2.922 -0.684 1.00 0.00 O +HETATM 195 C H2E B 5 2.227 4.869 -2.910 1.00 0.00 C +HETATM 196 O H2E B 5 2.088 5.785 -3.722 1.00 0.00 O +ATOM 197 N ALA B 6 2.919 5.068 -1.759 1.00 0.00 N +ATOM 198 H ALA B 6 2.910 4.310 -1.112 1.00 0.00 H +ATOM 199 CA ALA B 6 3.758 6.252 -1.491 1.00 0.00 C +ATOM 200 HA ALA B 6 4.318 6.516 -2.376 1.00 0.00 H +ATOM 201 CB ALA B 6 2.889 7.430 -1.064 1.00 0.00 C +ATOM 202 HB1 ALA B 6 2.313 7.180 -0.182 1.00 0.00 H +ATOM 203 HB2 ALA B 6 3.554 8.193 -0.835 1.00 0.00 H +ATOM 204 HB3 ALA B 6 2.099 7.715 -1.847 1.00 0.00 H +ATOM 205 C ALA B 6 4.892 6.000 -0.405 1.00 0.00 C +ATOM 206 O ALA B 6 4.664 5.170 0.469 1.00 0.00 O +ATOM 207 N ALA B 7 6.003 6.709 -0.517 1.00 0.00 N +ATOM 208 H ALA B 7 6.147 7.517 -1.158 1.00 0.00 H +ATOM 209 CA ALA B 7 7.086 6.608 0.468 1.00 0.00 C +ATOM 210 HA ALA B 7 6.747 6.473 1.470 1.00 0.00 H +ATOM 211 CB ALA B 7 7.829 5.279 0.107 1.00 0.00 C +ATOM 212 HB1 ALA B 7 8.090 5.109 -0.944 1.00 0.00 H +ATOM 213 HB2 ALA B 7 8.787 5.300 0.576 1.00 0.00 H +ATOM 214 HB3 ALA B 7 7.249 4.415 0.509 1.00 0.00 H +ATOM 215 C ALA B 7 8.020 7.865 0.468 1.00 0.00 C +ATOM 216 O ALA B 7 7.686 8.746 -0.293 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.935 7.850 1.321 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 3 -ATOM 1 N ALA A 1 -6.255 -5.345 -1.034 1.00 0.00 N -ATOM 2 H ALA A 1 -6.414 -6.084 -1.716 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.101 -4.430 -1.418 1.00 0.00 H -ATOM 4 H3 ALA A 1 -7.054 -5.102 -0.526 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.110 -5.798 -0.205 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.880 -5.083 0.665 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.423 -7.118 0.448 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.625 -7.891 -0.238 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.526 -7.348 1.024 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.245 -6.951 1.188 1.00 0.00 H -ATOM 11 C ALA A 1 -3.842 -5.847 -1.116 1.00 0.00 C -ATOM 12 O ALA A 1 -3.185 -6.876 -1.102 1.00 0.00 O -ATOM 13 N ALA A 2 -3.505 -4.723 -1.782 1.00 0.00 N -ATOM 14 H ALA A 2 -4.159 -4.070 -2.076 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.192 -4.206 -1.452 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.533 -4.989 -1.056 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.520 -3.906 -2.760 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.292 -3.666 -3.502 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.904 -3.035 -2.628 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -0.957 -4.717 -3.167 1.00 0.00 H -ATOM 21 C ALA A 2 -2.430 -3.037 -0.420 1.00 0.00 C -ATOM 22 O ALA A 2 -2.876 -3.351 0.692 1.00 0.00 O -HETATM 23 N H1D A 3 -2.408 -1.742 -0.793 1.00 0.00 N -HETATM 24 H H1D A 3 -2.129 -1.519 -1.699 1.00 0.00 H -HETATM 25 CA H1D A 3 -2.988 -0.714 0.078 1.00 0.00 C -HETATM 26 HA H1D A 3 -3.852 -1.113 0.580 1.00 0.00 H -HETATM 27 CB H1D A 3 -1.828 -0.527 1.178 1.00 0.00 C -HETATM 28 HB2 H1D A 3 -1.731 -1.482 1.698 1.00 0.00 H -HETATM 29 HB3 H1D A 3 -0.923 -0.429 0.708 1.00 0.00 H -HETATM 30 CG H1D A 3 -1.841 0.570 2.124 1.00 0.00 C -HETATM 31 ND1 H1D A 3 -1.439 0.371 3.446 1.00 0.00 N -HETATM 32 CE1 H1D A 3 -0.800 1.448 3.887 1.00 0.00 C -HETATM 33 HE1 H1D A 3 -0.149 1.358 4.734 1.00 0.00 H -HETATM 34 NE2 H1D A 3 -0.739 2.308 2.863 1.00 0.00 N -HETATM 35 HE2 H1D A 3 -0.138 3.084 2.841 1.00 0.00 H -HETATM 36 CD2 H1D A 3 -1.379 1.799 1.753 1.00 0.00 C -HETATM 37 HD2 H1D A 3 -1.223 2.194 0.761 1.00 0.00 H -HETATM 38 P H1D A 3 -1.604 -1.184 4.438 1.00 0.00 P -HETATM 39 O1P H1D A 3 -0.315 -0.965 5.360 1.00 0.00 O -HETATM 40 O2P H1D A 3 -2.724 -0.391 5.083 1.00 0.00 O -HETATM 41 O3P H1D A 3 -1.792 -2.663 4.432 1.00 0.00 O -HETATM 42 H1P H1D A 3 -0.479 -0.258 6.029 1.00 0.00 H -HETATM 43 C H1D A 3 -3.347 0.565 -0.652 1.00 0.00 C -HETATM 44 O H1D A 3 -2.442 1.156 -1.255 1.00 0.00 O -HETATM 45 N H1E A 4 -4.539 1.093 -0.412 1.00 0.00 N -HETATM 46 H H1E A 4 -5.154 0.522 0.124 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.908 2.451 -0.730 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.043 3.049 -0.908 1.00 0.00 H -HETATM 49 CB H1E A 4 -5.689 2.491 -2.042 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -6.771 2.459 -1.838 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -5.516 3.465 -2.525 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.333 1.260 -2.848 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -5.904 0.010 -2.734 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.481 -0.260 -1.956 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -5.238 -0.856 -3.520 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -5.452 -1.969 -3.641 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -4.238 -0.215 -4.165 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.236 1.129 -3.701 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -3.503 1.896 -3.865 1.00 0.00 H -HETATM 60 P H1E A 4 -2.940 -0.976 -5.208 1.00 0.00 P -HETATM 61 O1P H1E A 4 -1.659 -1.116 -4.268 1.00 0.00 O -HETATM 62 O2P H1E A 4 -3.643 -2.280 -5.418 1.00 0.00 O -HETATM 63 O3P H1E A 4 -2.616 -0.173 -6.384 1.00 0.00 O -HETATM 64 H1P H1E A 4 -1.184 -0.319 -4.097 1.00 0.00 H -HETATM 65 C H1E A 4 -5.594 3.041 0.501 1.00 0.00 C -HETATM 66 O H1E A 4 -6.522 3.857 0.394 1.00 0.00 O -HETATM 67 N H2E A 5 -5.201 2.505 1.664 1.00 0.00 N -HETATM 68 H H2E A 5 -4.427 1.897 1.650 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.873 2.760 2.966 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.916 2.889 2.753 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.648 1.508 3.821 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -4.621 1.493 4.159 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -6.344 1.400 4.662 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.784 0.169 3.096 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -5.051 -0.925 3.396 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -4.340 -1.009 4.177 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.331 -1.875 2.486 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.744 -2.829 2.319 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.240 -1.384 1.572 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.490 -0.069 1.903 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.226 0.571 1.453 1.00 0.00 H -HETATM 82 P H2E A 5 -6.717 -2.261 -0.029 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.293 -0.988 -0.513 1.00 0.00 O -HETATM 84 O2P H2E A 5 -5.541 -2.670 -0.812 1.00 0.00 O -HETATM 85 O3P H2E A 5 -7.569 -3.382 0.413 1.00 0.00 O -HETATM 86 C H2E A 5 -5.380 4.105 3.603 1.00 0.00 C -HETATM 87 O H2E A 5 -6.169 4.966 4.029 1.00 0.00 O -ATOM 88 N ALA A 6 -4.071 4.233 3.482 1.00 0.00 N -ATOM 89 H ALA A 6 -3.540 3.493 3.033 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.268 5.456 3.720 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.920 6.324 3.674 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.612 5.281 5.091 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -2.059 4.345 5.126 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -2.003 6.121 5.359 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -3.391 5.206 5.864 1.00 0.00 H -ATOM 96 C ALA A 6 -2.234 5.621 2.642 1.00 0.00 C -ATOM 97 O ALA A 6 -2.575 5.216 1.562 1.00 0.00 O -ATOM 98 N ALA A 7 -1.024 6.237 2.791 1.00 0.00 N -ATOM 99 H ALA A 7 -0.799 6.801 3.690 1.00 0.00 H -ATOM 100 CA ALA A 7 0.057 6.255 1.827 1.00 0.00 C -ATOM 101 HA ALA A 7 -0.270 6.551 0.786 1.00 0.00 H -ATOM 102 CB ALA A 7 1.153 7.309 2.200 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.608 7.063 3.136 1.00 0.00 H -ATOM 104 HB2 ALA A 7 1.968 7.496 1.465 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.629 8.298 2.297 1.00 0.00 H -ATOM 106 C ALA A 7 0.658 4.809 1.632 1.00 0.00 C -ATOM 107 O ALA A 7 1.171 4.277 2.655 1.00 0.00 O -ATOM 108 OXT ALA A 7 0.530 4.277 0.570 1.00 0.00 O +ATOM 1 N ALA A 1 -3.884 -4.191 2.788 1.00 0.00 N +ATOM 2 H ALA A 1 -4.322 -3.704 1.985 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.958 -3.843 3.014 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.567 -4.087 3.534 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.803 -5.586 2.396 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.141 -5.995 3.143 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.089 -6.338 2.367 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.752 -5.983 1.640 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -4.904 -7.419 2.261 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.601 -6.170 3.350 1.00 0.00 H +ATOM 11 C ALA A 1 -3.110 -5.751 1.039 1.00 0.00 C +ATOM 12 O ALA A 1 -2.215 -6.583 1.021 1.00 0.00 O +ATOM 13 N ALA A 2 -3.516 -4.923 0.063 1.00 0.00 N +ATOM 14 H ALA A 2 -4.337 -4.411 0.163 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.543 -4.279 -0.744 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.664 -4.950 -0.965 1.00 0.00 H +ATOM 17 CB ALA A 2 -3.406 -3.985 -2.005 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -4.045 -3.162 -1.728 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.730 -3.707 -2.795 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.968 -4.872 -2.294 1.00 0.00 H +ATOM 21 C ALA A 2 -2.121 -2.997 0.055 1.00 0.00 C +ATOM 22 O ALA A 2 -1.665 -3.220 1.191 1.00 0.00 O +HETATM 23 N H1D A 3 -2.343 -1.738 -0.384 1.00 0.00 N +HETATM 24 H H1D A 3 -2.586 -1.582 -1.302 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.528 -0.664 0.649 1.00 0.00 C +HETATM 26 HA H1D A 3 -2.989 -1.044 1.539 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.098 -0.214 1.026 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -0.429 -1.080 1.040 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.806 0.418 0.169 1.00 0.00 H +HETATM 30 CG H1D A 3 -0.910 0.490 2.298 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -0.703 -0.102 3.541 1.00 0.00 N +HETATM 32 CE1 H1D A 3 0.174 0.661 4.220 1.00 0.00 C +HETATM 33 HE1 H1D A 3 0.688 0.274 5.085 1.00 0.00 H +HETATM 34 NE2 H1D A 3 0.447 1.733 3.490 1.00 0.00 N +HETATM 35 HE2 H1D A 3 1.176 2.418 3.610 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -0.221 1.658 2.298 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -0.099 2.329 1.479 1.00 0.00 H +HETATM 38 P H1D A 3 -1.441 -1.640 4.188 1.00 0.00 P +HETATM 39 O1P H1D A 3 -1.623 -1.257 5.757 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.832 -1.838 3.671 1.00 0.00 O +HETATM 41 O3P H1D A 3 -0.466 -2.710 4.215 1.00 0.00 O +HETATM 42 H1P H1D A 3 -2.344 -0.602 5.919 1.00 0.00 H +HETATM 43 C H1D A 3 -3.451 0.453 0.066 1.00 0.00 C +HETATM 44 O H1D A 3 -3.087 1.641 0.147 1.00 0.00 O +HETATM 45 N H1E A 4 -4.662 0.123 -0.351 1.00 0.00 N +HETATM 46 H H1E A 4 -4.911 -0.845 -0.246 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.602 1.075 -0.912 1.00 0.00 C +HETATM 48 HA H1E A 4 -5.098 1.674 -1.668 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.682 0.342 -1.591 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.413 0.042 -0.804 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -7.195 1.002 -2.280 1.00 0.00 H +HETATM 52 CG H1E A 4 -6.270 -0.993 -2.255 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.741 -2.231 -1.867 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.141 -2.372 -0.928 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.450 -3.139 -2.804 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -6.892 -4.171 -2.864 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -5.879 -2.522 -3.885 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -5.682 -1.176 -3.524 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -5.329 -0.379 -4.161 1.00 0.00 H +HETATM 60 P H1E A 4 -5.773 -3.292 -5.553 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.231 -2.879 -6.159 1.00 0.00 O +HETATM 62 O2P H1E A 4 -4.744 -2.576 -6.291 1.00 0.00 O +HETATM 63 O3P H1E A 4 -5.715 -4.738 -5.223 1.00 0.00 O +HETATM 64 H1P H1E A 4 -7.922 -3.457 -5.813 1.00 0.00 H +HETATM 65 C H1E A 4 -6.161 2.109 0.106 1.00 0.00 C +HETATM 66 O H1E A 4 -7.381 2.407 0.074 1.00 0.00 O +HETATM 67 N H2E A 5 -5.375 2.583 1.063 1.00 0.00 N +HETATM 68 H H2E A 5 -4.409 2.321 1.026 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.772 3.333 2.287 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.752 3.779 2.098 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.817 2.342 3.484 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.797 2.058 3.699 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.231 2.759 4.410 1.00 0.00 H +HETATM 74 CG H2E A 5 -6.556 1.044 3.086 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -7.799 1.001 2.549 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -8.242 1.831 2.086 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -8.023 -0.262 2.190 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -8.828 -0.588 1.508 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -6.936 -1.021 2.377 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -5.985 -0.185 2.958 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -5.016 -0.465 3.302 1.00 0.00 H +HETATM 82 P H2E A 5 -6.615 -2.665 1.591 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.789 -2.732 0.711 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.355 -2.463 0.931 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.574 -3.476 2.783 1.00 0.00 O +HETATM 86 C H2E A 5 -4.827 4.545 2.635 1.00 0.00 C +HETATM 87 O H2E A 5 -5.249 5.591 3.077 1.00 0.00 O +ATOM 88 N ALA A 6 -3.542 4.342 2.458 1.00 0.00 N +ATOM 89 H ALA A 6 -3.183 3.542 1.952 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.451 5.213 2.974 1.00 0.00 C +ATOM 91 HA ALA A 6 -2.801 6.247 3.008 1.00 0.00 H +ATOM 92 CB ALA A 6 -2.077 4.674 4.390 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.936 3.625 4.308 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.213 5.139 4.732 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.901 4.866 5.078 1.00 0.00 H +ATOM 96 C ALA A 6 -1.198 5.245 2.105 1.00 0.00 C +ATOM 97 O ALA A 6 -1.308 4.818 0.998 1.00 0.00 O +ATOM 98 N ALA A 7 0.010 5.732 2.520 1.00 0.00 N +ATOM 99 H ALA A 7 -0.001 6.300 3.410 1.00 0.00 H +ATOM 100 CA ALA A 7 1.294 5.665 1.905 1.00 0.00 C +ATOM 101 HA ALA A 7 1.247 5.956 0.809 1.00 0.00 H +ATOM 102 CB ALA A 7 2.228 6.703 2.576 1.00 0.00 C +ATOM 103 HB1 ALA A 7 2.239 6.560 3.638 1.00 0.00 H +ATOM 104 HB2 ALA A 7 3.254 6.752 2.174 1.00 0.00 H +ATOM 105 HB3 ALA A 7 1.771 7.710 2.398 1.00 0.00 H +ATOM 106 C ALA A 7 1.881 4.205 1.916 1.00 0.00 C +ATOM 107 O ALA A 7 2.157 3.752 3.049 1.00 0.00 O +ATOM 108 OXT ALA A 7 2.102 3.644 0.881 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.417 -3.812 2.826 1.00 0.00 N -ATOM 111 H ALA B 1 0.631 -4.620 2.252 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.348 -3.109 2.106 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.463 -3.824 3.299 1.00 0.00 H -ATOM 114 CA ALA B 1 1.506 -3.488 3.734 1.00 0.00 C -ATOM 115 HA ALA B 1 1.586 -2.411 3.913 1.00 0.00 H -ATOM 116 CB ALA B 1 1.271 -4.114 5.089 1.00 0.00 C -ATOM 117 HB1 ALA B 1 0.326 -3.873 5.596 1.00 0.00 H -ATOM 118 HB2 ALA B 1 1.270 -5.136 4.955 1.00 0.00 H -ATOM 119 HB3 ALA B 1 2.130 -3.847 5.696 1.00 0.00 H -ATOM 120 C ALA B 1 2.845 -3.975 3.097 1.00 0.00 C -ATOM 121 O ALA B 1 3.303 -5.090 3.357 1.00 0.00 O -ATOM 122 N ALA B 2 3.367 -3.218 2.169 1.00 0.00 N -ATOM 123 H ALA B 2 2.908 -2.326 2.085 1.00 0.00 H -ATOM 124 CA ALA B 2 4.529 -3.344 1.328 1.00 0.00 C -ATOM 125 HA ALA B 2 5.445 -3.670 1.834 1.00 0.00 H -ATOM 126 CB ALA B 2 4.325 -4.447 0.315 1.00 0.00 C -ATOM 127 HB1 ALA B 2 3.484 -4.222 -0.296 1.00 0.00 H -ATOM 128 HB2 ALA B 2 5.157 -4.632 -0.401 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.185 -5.395 0.853 1.00 0.00 H -ATOM 130 C ALA B 2 4.773 -1.957 0.679 1.00 0.00 C -ATOM 131 O ALA B 2 4.523 -0.985 1.402 1.00 0.00 O -HETATM 132 N H1D B 3 5.187 -1.874 -0.602 1.00 0.00 N -HETATM 133 H H1D B 3 5.293 -2.725 -1.068 1.00 0.00 H -HETATM 134 CA H1D B 3 5.274 -0.584 -1.388 1.00 0.00 C -HETATM 135 HA H1D B 3 4.461 0.042 -0.996 1.00 0.00 H -HETATM 136 CB H1D B 3 6.587 0.225 -1.061 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.507 -0.390 -1.150 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.621 1.047 -1.834 1.00 0.00 H -HETATM 139 CG H1D B 3 6.661 0.821 0.291 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.204 0.250 1.455 1.00 0.00 N -HETATM 141 CE1 H1D B 3 6.782 1.039 2.457 1.00 0.00 C -HETATM 142 HE1 H1D B 3 6.972 0.744 3.430 1.00 0.00 H -HETATM 143 NE2 H1D B 3 5.952 1.994 2.112 1.00 0.00 N -HETATM 144 HE2 H1D B 3 5.316 2.552 2.767 1.00 0.00 H -HETATM 145 CD2 H1D B 3 5.802 1.846 0.704 1.00 0.00 C -HETATM 146 HD2 H1D B 3 5.229 2.476 0.063 1.00 0.00 H -HETATM 147 P H1D B 3 8.202 -1.287 1.677 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.508 -1.107 0.775 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.670 -1.045 3.091 1.00 0.00 O -HETATM 150 O3P H1D B 3 7.532 -2.584 1.379 1.00 0.00 O -HETATM 151 H1P H1D B 3 10.186 -0.547 1.196 1.00 0.00 H -HETATM 152 C H1D B 3 4.963 -0.698 -2.922 1.00 0.00 C -HETATM 153 O H1D B 3 5.786 -0.602 -3.797 1.00 0.00 O -HETATM 154 N H1E B 4 3.700 -1.006 -3.183 1.00 0.00 N -HETATM 155 H H1E B 4 3.084 -1.122 -2.415 1.00 0.00 H -HETATM 156 CA H1E B 4 3.095 -0.919 -4.509 1.00 0.00 C -HETATM 157 HA H1E B 4 3.835 -1.060 -5.263 1.00 0.00 H -HETATM 158 CB H1E B 4 1.956 -1.905 -4.669 1.00 0.00 C -HETATM 159 HB2 H1E B 4 1.090 -1.509 -4.174 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.697 -1.949 -5.701 1.00 0.00 H -HETATM 161 CG H1E B 4 2.230 -3.340 -4.129 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.007 -3.692 -2.842 1.00 0.00 N -HETATM 163 HD1 H1E B 4 1.900 -2.996 -2.094 1.00 0.00 H -HETATM 164 CE1 H1E B 4 1.961 -5.049 -2.809 1.00 0.00 C -HETATM 165 HE1 H1E B 4 1.756 -5.616 -1.951 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.125 -5.567 -4.060 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.418 -4.464 -4.878 1.00 0.00 C -HETATM 168 HD2 H1E B 4 2.459 -4.514 -5.943 1.00 0.00 H -HETATM 169 P H1E B 4 2.075 -7.330 -4.684 1.00 0.00 P -HETATM 170 O1P H1E B 4 3.709 -7.489 -4.771 1.00 0.00 O -HETATM 171 O2P H1E B 4 1.538 -8.346 -3.774 1.00 0.00 O -HETATM 172 O3P H1E B 4 1.554 -7.229 -6.060 1.00 0.00 O -HETATM 173 H1P H1E B 4 4.131 -7.377 -3.921 1.00 0.00 H -HETATM 174 C H1E B 4 2.637 0.528 -4.873 1.00 0.00 C -HETATM 175 O H1E B 4 2.399 0.879 -5.979 1.00 0.00 O -HETATM 176 N H2E B 5 2.459 1.420 -3.842 1.00 0.00 N -HETATM 177 H H2E B 5 2.748 1.063 -2.996 1.00 0.00 H -HETATM 178 CA H2E B 5 1.558 2.556 -3.926 1.00 0.00 C -HETATM 179 HA H2E B 5 1.087 2.639 -4.891 1.00 0.00 H -HETATM 180 CB H2E B 5 0.336 2.299 -2.977 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.155 3.218 -2.751 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.415 1.767 -3.529 1.00 0.00 H -HETATM 183 CG H2E B 5 0.575 1.481 -1.774 1.00 0.00 C -HETATM 184 ND1 H2E B 5 1.063 1.904 -0.563 1.00 0.00 N -HETATM 185 HD1 H2E B 5 1.020 2.902 -0.292 1.00 0.00 H -HETATM 186 CE1 H2E B 5 1.509 0.822 0.126 1.00 0.00 C -HETATM 187 HE1 H2E B 5 1.983 0.886 1.074 1.00 0.00 H -HETATM 188 NE2 H2E B 5 1.253 -0.271 -0.564 1.00 0.00 N -HETATM 189 CD2 H2E B 5 0.691 0.154 -1.777 1.00 0.00 C -HETATM 190 HD2 H2E B 5 0.377 -0.547 -2.556 1.00 0.00 H -HETATM 191 P H2E B 5 1.130 -1.937 0.018 1.00 0.00 P -HETATM 192 O1P H2E B 5 2.305 -1.779 -0.868 1.00 0.00 O -HETATM 193 O2P H2E B 5 1.182 -1.528 1.427 1.00 0.00 O -HETATM 194 O3P H2E B 5 0.405 -3.222 -0.115 1.00 0.00 O -HETATM 195 C H2E B 5 2.213 3.955 -3.709 1.00 0.00 C -HETATM 196 O H2E B 5 2.426 4.680 -4.677 1.00 0.00 O -ATOM 197 N ALA B 6 2.485 4.252 -2.427 1.00 0.00 N -ATOM 198 H ALA B 6 2.236 3.527 -1.787 1.00 0.00 H -ATOM 199 CA ALA B 6 3.079 5.459 -1.884 1.00 0.00 C -ATOM 200 HA ALA B 6 3.874 5.777 -2.520 1.00 0.00 H -ATOM 201 CB ALA B 6 1.951 6.488 -1.919 1.00 0.00 C -ATOM 202 HB1 ALA B 6 1.103 6.239 -1.227 1.00 0.00 H -ATOM 203 HB2 ALA B 6 2.264 7.448 -1.689 1.00 0.00 H -ATOM 204 HB3 ALA B 6 1.590 6.498 -2.991 1.00 0.00 H -ATOM 205 C ALA B 6 3.652 5.160 -0.512 1.00 0.00 C -ATOM 206 O ALA B 6 3.598 4.030 -0.056 1.00 0.00 O -ATOM 207 N ALA B 7 4.317 6.161 0.148 1.00 0.00 N -ATOM 208 H ALA B 7 4.059 7.108 -0.215 1.00 0.00 H -ATOM 209 CA ALA B 7 4.939 6.091 1.442 1.00 0.00 C -ATOM 210 HA ALA B 7 4.337 5.394 1.978 1.00 0.00 H -ATOM 211 CB ALA B 7 6.362 5.533 1.324 1.00 0.00 C -ATOM 212 HB1 ALA B 7 7.111 6.214 0.926 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.705 5.160 2.244 1.00 0.00 H -ATOM 214 HB3 ALA B 7 6.419 4.636 0.644 1.00 0.00 H -ATOM 215 C ALA B 7 4.997 7.517 2.015 1.00 0.00 C -ATOM 216 O ALA B 7 4.662 8.449 1.226 1.00 0.00 O -ATOM 217 OXT ALA B 7 5.407 7.665 3.150 1.00 0.00 O +ATOM 110 N ALA B 1 1.245 -3.131 1.977 1.00 0.00 N +ATOM 111 H ALA B 1 0.552 -2.697 2.543 1.00 0.00 H +ATOM 112 H2 ALA B 1 0.949 -2.928 1.010 1.00 0.00 H +ATOM 113 H3 ALA B 1 2.075 -2.586 1.957 1.00 0.00 H +ATOM 114 CA ALA B 1 1.495 -4.565 2.359 1.00 0.00 C +ATOM 115 HA ALA B 1 1.836 -4.413 3.368 1.00 0.00 H +ATOM 116 CB ALA B 1 0.235 -5.499 2.217 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -0.019 -5.499 1.138 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.501 -6.464 2.473 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.591 -5.172 2.902 1.00 0.00 H +ATOM 120 C ALA B 1 2.724 -5.186 1.624 1.00 0.00 C +ATOM 121 O ALA B 1 3.634 -5.796 2.164 1.00 0.00 O +ATOM 122 N ALA B 2 2.691 -4.977 0.310 1.00 0.00 N +ATOM 123 H ALA B 2 1.904 -4.623 -0.117 1.00 0.00 H +ATOM 124 CA ALA B 2 3.968 -4.637 -0.327 1.00 0.00 C +ATOM 125 HA ALA B 2 4.896 -5.088 0.035 1.00 0.00 H +ATOM 126 CB ALA B 2 3.825 -5.196 -1.751 1.00 0.00 C +ATOM 127 HB1 ALA B 2 4.771 -5.523 -2.109 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.230 -6.122 -1.806 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.396 -4.418 -2.409 1.00 0.00 H +ATOM 130 C ALA B 2 4.157 -3.084 -0.291 1.00 0.00 C +ATOM 131 O ALA B 2 3.557 -2.467 0.590 1.00 0.00 O +HETATM 132 N H1D B 3 5.031 -2.433 -1.066 1.00 0.00 N +HETATM 133 H H1D B 3 5.544 -2.930 -1.770 1.00 0.00 H +HETATM 134 CA H1D B 3 5.015 -0.944 -0.983 1.00 0.00 C +HETATM 135 HA H1D B 3 3.968 -0.777 -0.691 1.00 0.00 H +HETATM 136 CB H1D B 3 5.951 -0.467 0.154 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.105 -1.277 0.880 1.00 0.00 H +HETATM 138 HB3 H1D B 3 6.947 -0.270 -0.307 1.00 0.00 H +HETATM 139 CG H1D B 3 5.458 0.661 1.021 1.00 0.00 C +HETATM 140 ND1 H1D B 3 4.651 0.692 2.167 1.00 0.00 N +HETATM 141 CE1 H1D B 3 4.399 1.984 2.375 1.00 0.00 C +HETATM 142 HE1 H1D B 3 3.889 2.316 3.226 1.00 0.00 H +HETATM 143 NE2 H1D B 3 4.693 2.712 1.331 1.00 0.00 N +HETATM 144 HE2 H1D B 3 4.226 3.574 1.090 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.442 1.909 0.487 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.982 2.218 -0.400 1.00 0.00 H +HETATM 147 P H1D B 3 4.119 -0.643 3.233 1.00 0.00 P +HETATM 148 O1P H1D B 3 4.260 -0.005 4.684 1.00 0.00 O +HETATM 149 O2P H1D B 3 2.691 -0.725 2.890 1.00 0.00 O +HETATM 150 O3P H1D B 3 4.978 -1.864 3.159 1.00 0.00 O +HETATM 151 H1P H1D B 3 3.563 0.659 4.907 1.00 0.00 H +HETATM 152 C H1D B 3 5.153 -0.168 -2.315 1.00 0.00 C +HETATM 153 O H1D B 3 6.231 0.095 -2.764 1.00 0.00 O +HETATM 154 N H1E B 4 4.034 0.041 -2.963 1.00 0.00 N +HETATM 155 H H1E B 4 3.254 -0.457 -2.798 1.00 0.00 H +HETATM 156 CA H1E B 4 4.045 0.692 -4.292 1.00 0.00 C +HETATM 157 HA H1E B 4 5.054 1.029 -4.540 1.00 0.00 H +HETATM 158 CB H1E B 4 3.509 -0.265 -5.340 1.00 0.00 C +HETATM 159 HB2 H1E B 4 2.474 -0.401 -5.152 1.00 0.00 H +HETATM 160 HB3 H1E B 4 3.721 0.238 -6.271 1.00 0.00 H +HETATM 161 CG H1E B 4 4.174 -1.634 -5.283 1.00 0.00 C +HETATM 162 ND1 H1E B 4 3.479 -2.738 -4.959 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.573 -2.597 -4.465 1.00 0.00 H +HETATM 164 CE1 H1E B 4 4.349 -3.730 -4.739 1.00 0.00 C +HETATM 165 HE1 H1E B 4 4.148 -4.700 -4.411 1.00 0.00 H +HETATM 166 NE2 H1E B 4 5.605 -3.313 -4.910 1.00 0.00 N +HETATM 167 CD2 H1E B 4 5.508 -1.949 -5.242 1.00 0.00 C +HETATM 168 HD2 H1E B 4 6.374 -1.317 -5.236 1.00 0.00 H +HETATM 169 P H1E B 4 7.111 -4.195 -4.301 1.00 0.00 P +HETATM 170 O1P H1E B 4 8.276 -3.136 -4.769 1.00 0.00 O +HETATM 171 O2P H1E B 4 6.865 -4.126 -2.838 1.00 0.00 O +HETATM 172 O3P H1E B 4 7.144 -5.483 -5.015 1.00 0.00 O +HETATM 173 H1P H1E B 4 8.295 -3.025 -5.725 1.00 0.00 H +HETATM 174 C H1E B 4 3.351 2.067 -4.296 1.00 0.00 C +HETATM 175 O H1E B 4 3.130 2.653 -5.315 1.00 0.00 O +HETATM 176 N H2E B 5 2.847 2.567 -3.099 1.00 0.00 N +HETATM 177 H H2E B 5 3.111 2.119 -2.288 1.00 0.00 H +HETATM 178 CA H2E B 5 1.778 3.582 -3.053 1.00 0.00 C +HETATM 179 HA H2E B 5 1.345 3.565 -4.044 1.00 0.00 H +HETATM 180 CB H2E B 5 0.576 3.138 -2.137 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.444 3.865 -1.363 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.355 3.242 -2.637 1.00 0.00 H +HETATM 183 CG H2E B 5 0.624 1.751 -1.612 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.383 1.368 -0.516 1.00 0.00 N +HETATM 185 HD1 H2E B 5 1.824 2.120 0.120 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.485 0.028 -0.539 1.00 0.00 C +HETATM 187 HE1 H2E B 5 1.952 -0.510 0.309 1.00 0.00 H +HETATM 188 NE2 H2E B 5 0.795 -0.474 -1.579 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.306 0.650 -2.322 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.156 0.567 -3.263 1.00 0.00 H +HETATM 191 P H2E B 5 0.556 -2.192 -2.057 1.00 0.00 P +HETATM 192 O1P H2E B 5 -0.744 -2.061 -2.706 1.00 0.00 O +HETATM 193 O2P H2E B 5 1.751 -2.136 -2.933 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.710 -2.836 -0.699 1.00 0.00 O +HETATM 195 C H2E B 5 2.296 5.061 -2.859 1.00 0.00 C +HETATM 196 O H2E B 5 2.205 5.809 -3.856 1.00 0.00 O +ATOM 197 N ALA B 6 2.905 5.363 -1.692 1.00 0.00 N +ATOM 198 H ALA B 6 2.852 4.675 -0.953 1.00 0.00 H +ATOM 199 CA ALA B 6 3.818 6.499 -1.478 1.00 0.00 C +ATOM 200 HA ALA B 6 4.278 6.619 -2.446 1.00 0.00 H +ATOM 201 CB ALA B 6 2.911 7.691 -1.218 1.00 0.00 C +ATOM 202 HB1 ALA B 6 2.511 7.785 -0.205 1.00 0.00 H +ATOM 203 HB2 ALA B 6 3.381 8.572 -1.365 1.00 0.00 H +ATOM 204 HB3 ALA B 6 2.078 7.572 -1.958 1.00 0.00 H +ATOM 205 C ALA B 6 4.849 6.161 -0.439 1.00 0.00 C +ATOM 206 O ALA B 6 4.602 5.393 0.447 1.00 0.00 O +ATOM 207 N ALA B 7 6.095 6.704 -0.567 1.00 0.00 N +ATOM 208 H ALA B 7 6.057 7.472 -1.274 1.00 0.00 H +ATOM 209 CA ALA B 7 7.200 6.595 0.325 1.00 0.00 C +ATOM 210 HA ALA B 7 6.738 6.429 1.255 1.00 0.00 H +ATOM 211 CB ALA B 7 8.115 5.417 -0.061 1.00 0.00 C +ATOM 212 HB1 ALA B 7 9.039 5.694 -0.595 1.00 0.00 H +ATOM 213 HB2 ALA B 7 8.458 4.905 0.803 1.00 0.00 H +ATOM 214 HB3 ALA B 7 7.593 4.649 -0.650 1.00 0.00 H +ATOM 215 C ALA B 7 8.009 7.887 0.294 1.00 0.00 C +ATOM 216 O ALA B 7 7.525 8.814 -0.442 1.00 0.00 O +ATOM 217 OXT ALA B 7 9.043 7.986 0.970 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 4 -ATOM 1 N ALA A 1 -6.250 -5.241 -0.983 1.00 0.00 N -ATOM 2 H ALA A 1 -6.587 -6.077 -1.524 1.00 0.00 H -ATOM 3 H2 ALA A 1 -5.990 -4.558 -1.662 1.00 0.00 H -ATOM 4 H3 ALA A 1 -6.927 -4.903 -0.316 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.049 -5.550 -0.179 1.00 0.00 C -ATOM 6 HA ALA A 1 -4.828 -4.655 0.458 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.329 -6.760 0.783 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.703 -7.589 0.211 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.374 -7.096 1.240 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.213 -6.473 1.459 1.00 0.00 H -ATOM 11 C ALA A 1 -3.909 -5.881 -1.019 1.00 0.00 C -ATOM 12 O ALA A 1 -3.208 -6.823 -0.822 1.00 0.00 O -ATOM 13 N ALA A 2 -3.476 -4.878 -1.747 1.00 0.00 N -ATOM 14 H ALA A 2 -4.101 -4.237 -2.168 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.190 -4.189 -1.465 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.411 -4.869 -1.072 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.611 -3.595 -2.760 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.324 -2.969 -3.296 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.635 -3.070 -2.614 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.418 -4.341 -3.492 1.00 0.00 H -ATOM 21 C ALA A 2 -2.491 -3.136 -0.358 1.00 0.00 C -ATOM 22 O ALA A 2 -2.836 -3.558 0.743 1.00 0.00 O -HETATM 23 N H1D A 3 -2.319 -1.859 -0.687 1.00 0.00 N -HETATM 24 H H1D A 3 -2.250 -1.688 -1.641 1.00 0.00 H -HETATM 25 CA H1D A 3 -2.868 -0.793 0.217 1.00 0.00 C -HETATM 26 HA H1D A 3 -3.613 -1.183 0.837 1.00 0.00 H -HETATM 27 CB H1D A 3 -1.737 -0.440 1.168 1.00 0.00 C -HETATM 28 HB2 H1D A 3 -1.568 -1.363 1.616 1.00 0.00 H -HETATM 29 HB3 H1D A 3 -0.812 -0.234 0.640 1.00 0.00 H -HETATM 30 CG H1D A 3 -1.765 0.657 2.211 1.00 0.00 C -HETATM 31 ND1 H1D A 3 -1.258 0.464 3.455 1.00 0.00 N -HETATM 32 CE1 H1D A 3 -0.895 1.674 3.872 1.00 0.00 C -HETATM 33 HE1 H1D A 3 -0.455 1.924 4.807 1.00 0.00 H -HETATM 34 NE2 H1D A 3 -1.031 2.605 2.939 1.00 0.00 N -HETATM 35 HE2 H1D A 3 -0.498 3.491 2.847 1.00 0.00 H -HETATM 36 CD2 H1D A 3 -1.579 1.938 1.875 1.00 0.00 C -HETATM 37 HD2 H1D A 3 -1.520 2.223 0.848 1.00 0.00 H -HETATM 38 P H1D A 3 -1.523 -1.057 4.371 1.00 0.00 P -HETATM 39 O1P H1D A 3 -0.282 -0.978 5.461 1.00 0.00 O -HETATM 40 O2P H1D A 3 -2.685 -0.434 5.078 1.00 0.00 O -HETATM 41 O3P H1D A 3 -1.708 -2.491 3.956 1.00 0.00 O -HETATM 42 H1P H1D A 3 -0.370 -0.178 6.017 1.00 0.00 H -HETATM 43 C H1D A 3 -3.346 0.395 -0.583 1.00 0.00 C -HETATM 44 O H1D A 3 -2.481 1.036 -1.259 1.00 0.00 O -HETATM 45 N H1E A 4 -4.536 0.930 -0.303 1.00 0.00 N -HETATM 46 H H1E A 4 -5.180 0.458 0.257 1.00 0.00 H -HETATM 47 CA H1E A 4 -4.970 2.275 -0.631 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.045 2.818 -0.877 1.00 0.00 H -HETATM 49 CB H1E A 4 -5.829 2.229 -1.907 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -6.870 2.168 -1.593 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -5.628 3.211 -2.330 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.482 1.133 -2.897 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -5.992 -0.149 -2.852 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.654 -0.516 -2.209 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -5.378 -0.929 -3.699 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -5.417 -2.036 -3.783 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -4.332 -0.213 -4.256 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.462 1.056 -3.736 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -3.796 1.895 -4.011 1.00 0.00 H -HETATM 60 P H1E A 4 -3.068 -0.882 -5.390 1.00 0.00 P -HETATM 61 O1P H1E A 4 -1.768 -0.648 -4.541 1.00 0.00 O -HETATM 62 O2P H1E A 4 -3.522 -2.290 -5.303 1.00 0.00 O -HETATM 63 O3P H1E A 4 -3.200 -0.162 -6.657 1.00 0.00 O -HETATM 64 H1P H1E A 4 -1.447 0.235 -4.488 1.00 0.00 H -HETATM 65 C H1E A 4 -5.722 2.888 0.620 1.00 0.00 C -HETATM 66 O H1E A 4 -6.798 3.525 0.447 1.00 0.00 O -HETATM 67 N H2E A 5 -5.261 2.442 1.784 1.00 0.00 N -HETATM 68 H H2E A 5 -4.457 1.856 1.846 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.826 2.720 3.087 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.826 2.974 2.945 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.723 1.422 3.844 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -4.825 1.304 4.382 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -6.552 1.411 4.472 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.919 0.112 3.083 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -5.101 -0.939 3.241 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -4.325 -1.027 3.881 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.405 -1.888 2.385 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.923 -2.830 2.232 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.403 -1.441 1.579 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.810 -0.206 2.068 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.580 0.413 1.696 1.00 0.00 H -HETATM 82 P H2E A 5 -6.915 -2.157 -0.027 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.557 -1.070 -0.763 1.00 0.00 O -HETATM 84 O2P H2E A 5 -5.630 -2.558 -0.618 1.00 0.00 O -HETATM 85 O3P H2E A 5 -7.708 -3.323 0.357 1.00 0.00 O -HETATM 86 C H2E A 5 -5.091 3.886 3.700 1.00 0.00 C -HETATM 87 O H2E A 5 -5.799 4.694 4.251 1.00 0.00 O -ATOM 88 N ALA A 6 -3.758 3.926 3.597 1.00 0.00 N -ATOM 89 H ALA A 6 -3.280 3.045 3.291 1.00 0.00 H -ATOM 90 CA ALA A 6 -3.025 5.194 3.705 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.593 6.085 3.801 1.00 0.00 H -ATOM 92 CB ALA A 6 -2.199 5.049 5.041 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -1.524 4.207 5.004 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -1.645 5.923 5.244 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -2.826 4.872 5.948 1.00 0.00 H -ATOM 96 C ALA A 6 -2.163 5.469 2.430 1.00 0.00 C -ATOM 97 O ALA A 6 -2.509 4.927 1.310 1.00 0.00 O -ATOM 98 N ALA A 7 -1.116 6.318 2.599 1.00 0.00 N -ATOM 99 H ALA A 7 -0.995 6.657 3.541 1.00 0.00 H -ATOM 100 CA ALA A 7 0.066 6.336 1.660 1.00 0.00 C -ATOM 101 HA ALA A 7 -0.293 6.701 0.664 1.00 0.00 H -ATOM 102 CB ALA A 7 1.046 7.310 2.236 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.331 6.857 3.139 1.00 0.00 H -ATOM 104 HB2 ALA A 7 1.941 7.516 1.640 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.592 8.297 2.484 1.00 0.00 H -ATOM 106 C ALA A 7 0.640 4.892 1.686 1.00 0.00 C -ATOM 107 O ALA A 7 0.853 4.490 2.816 1.00 0.00 O -ATOM 108 OXT ALA A 7 0.702 4.191 0.594 1.00 0.00 O +ATOM 1 N ALA A 1 -3.878 -4.119 2.934 1.00 0.00 N +ATOM 2 H ALA A 1 -4.586 -3.714 2.284 1.00 0.00 H +ATOM 3 H2 ALA A 1 -2.957 -3.812 2.732 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.036 -4.042 3.922 1.00 0.00 H +ATOM 5 CA ALA A 1 -3.820 -5.582 2.502 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.161 -6.152 3.113 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.208 -6.223 2.558 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -5.724 -5.881 1.675 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.040 -7.297 2.347 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -5.860 -5.876 3.428 1.00 0.00 H +ATOM 11 C ALA A 1 -3.185 -5.778 1.133 1.00 0.00 C +ATOM 12 O ALA A 1 -2.211 -6.484 1.066 1.00 0.00 O +ATOM 13 N ALA A 2 -3.586 -5.012 0.089 1.00 0.00 N +ATOM 14 H ALA A 2 -4.418 -4.435 0.220 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.563 -4.331 -0.727 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.613 -4.872 -0.850 1.00 0.00 H +ATOM 17 CB ALA A 2 -3.174 -4.029 -2.088 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -4.058 -3.420 -1.956 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.504 -3.388 -2.709 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.423 -4.882 -2.749 1.00 0.00 H +ATOM 21 C ALA A 2 -2.305 -3.093 0.184 1.00 0.00 C +ATOM 22 O ALA A 2 -1.937 -3.241 1.332 1.00 0.00 O +HETATM 23 N H1D A 3 -2.485 -1.854 -0.247 1.00 0.00 N +HETATM 24 H H1D A 3 -2.742 -1.759 -1.181 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.600 -0.709 0.747 1.00 0.00 C +HETATM 26 HA H1D A 3 -2.996 -1.063 1.657 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.176 -0.163 1.002 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -0.504 -1.003 0.959 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.919 0.530 0.161 1.00 0.00 H +HETATM 30 CG H1D A 3 -0.815 0.438 2.296 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -0.597 -0.110 3.562 1.00 0.00 N +HETATM 32 CE1 H1D A 3 0.146 0.799 4.213 1.00 0.00 C +HETATM 33 HE1 H1D A 3 0.587 0.687 5.187 1.00 0.00 H +HETATM 34 NE2 H1D A 3 0.373 1.904 3.458 1.00 0.00 N +HETATM 35 HE2 H1D A 3 0.989 2.678 3.618 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -0.268 1.664 2.259 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -0.157 2.174 1.347 1.00 0.00 H +HETATM 38 P H1D A 3 -1.434 -1.573 4.295 1.00 0.00 P +HETATM 39 O1P H1D A 3 -1.667 -0.953 5.849 1.00 0.00 O +HETATM 40 O2P H1D A 3 -2.799 -1.700 3.884 1.00 0.00 O +HETATM 41 O3P H1D A 3 -0.578 -2.818 4.190 1.00 0.00 O +HETATM 42 H1P H1D A 3 -2.164 -0.109 5.891 1.00 0.00 H +HETATM 43 C H1D A 3 -3.479 0.372 0.223 1.00 0.00 C +HETATM 44 O H1D A 3 -3.078 1.589 0.265 1.00 0.00 O +HETATM 45 N H1E A 4 -4.755 0.060 -0.066 1.00 0.00 N +HETATM 46 H H1E A 4 -5.066 -0.865 -0.010 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.692 0.947 -0.722 1.00 0.00 C +HETATM 48 HA H1E A 4 -5.073 1.465 -1.458 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.789 0.180 -1.449 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.556 -0.061 -0.740 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -7.278 0.865 -2.121 1.00 0.00 H +HETATM 52 CG H1E A 4 -6.538 -1.071 -2.318 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.643 -2.350 -1.859 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.115 -2.565 -1.015 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.457 -3.237 -2.820 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -6.448 -4.350 -2.803 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -5.982 -2.538 -3.908 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -6.105 -1.189 -3.595 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -5.996 -0.410 -4.359 1.00 0.00 H +HETATM 60 P H1E A 4 -5.847 -3.309 -5.564 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.135 -2.689 -6.356 1.00 0.00 O +HETATM 62 O2P H1E A 4 -4.600 -2.772 -6.124 1.00 0.00 O +HETATM 63 O3P H1E A 4 -6.051 -4.762 -5.364 1.00 0.00 O +HETATM 64 H1P H1E A 4 -7.945 -3.076 -5.962 1.00 0.00 H +HETATM 65 C H1E A 4 -6.318 2.054 0.232 1.00 0.00 C +HETATM 66 O H1E A 4 -7.560 2.284 0.144 1.00 0.00 O +HETATM 67 N H2E A 5 -5.475 2.517 1.166 1.00 0.00 N +HETATM 68 H H2E A 5 -4.531 2.267 1.082 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.762 3.273 2.361 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.659 3.798 2.215 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.956 2.198 3.432 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -5.030 1.932 3.888 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.583 2.646 4.162 1.00 0.00 H +HETATM 74 CG H2E A 5 -6.692 1.002 3.080 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -8.015 0.902 2.780 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -8.639 1.727 2.627 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -8.228 -0.324 2.290 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -9.084 -0.643 1.796 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -7.068 -1.012 2.334 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.074 -0.199 2.903 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -4.969 -0.486 3.048 1.00 0.00 H +HETATM 82 P H2E A 5 -6.784 -2.720 1.609 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.924 -2.660 0.694 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.452 -2.688 0.933 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.809 -3.527 2.831 1.00 0.00 O +HETATM 86 C H2E A 5 -4.690 4.275 2.701 1.00 0.00 C +HETATM 87 O H2E A 5 -5.018 5.285 3.228 1.00 0.00 O +ATOM 88 N ALA A 6 -3.418 3.972 2.420 1.00 0.00 N +ATOM 89 H ALA A 6 -3.176 3.027 2.071 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.376 4.946 2.820 1.00 0.00 C +ATOM 91 HA ALA A 6 -2.674 5.987 2.846 1.00 0.00 H +ATOM 92 CB ALA A 6 -1.939 4.462 4.259 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -1.378 3.524 4.259 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -1.327 5.193 4.733 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.823 4.255 4.970 1.00 0.00 H +ATOM 96 C ALA A 6 -1.164 5.015 1.902 1.00 0.00 C +ATOM 97 O ALA A 6 -1.180 4.454 0.748 1.00 0.00 O +ATOM 98 N ALA A 7 -0.168 5.814 2.340 1.00 0.00 N +ATOM 99 H ALA A 7 -0.270 6.238 3.232 1.00 0.00 H +ATOM 100 CA ALA A 7 1.176 5.863 1.660 1.00 0.00 C +ATOM 101 HA ALA A 7 0.993 6.133 0.587 1.00 0.00 H +ATOM 102 CB ALA A 7 1.940 6.965 2.367 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.938 6.685 3.388 1.00 0.00 H +ATOM 104 HB2 ALA A 7 2.984 7.043 2.045 1.00 0.00 H +ATOM 105 HB3 ALA A 7 1.491 7.991 2.226 1.00 0.00 H +ATOM 106 C ALA A 7 1.793 4.440 1.893 1.00 0.00 C +ATOM 107 O ALA A 7 1.995 4.121 3.048 1.00 0.00 O +ATOM 108 OXT ALA A 7 2.145 3.715 0.884 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.529 -3.779 2.787 1.00 0.00 N -ATOM 111 H ALA B 1 0.421 -4.768 2.568 1.00 0.00 H -ATOM 112 H2 ALA B 1 0.684 -3.198 1.966 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.372 -3.503 3.193 1.00 0.00 H -ATOM 114 CA ALA B 1 1.586 -3.513 3.775 1.00 0.00 C -ATOM 115 HA ALA B 1 1.667 -2.462 3.916 1.00 0.00 H -ATOM 116 CB ALA B 1 1.340 -4.252 5.147 1.00 0.00 C -ATOM 117 HB1 ALA B 1 0.629 -3.633 5.784 1.00 0.00 H -ATOM 118 HB2 ALA B 1 0.894 -5.212 5.040 1.00 0.00 H -ATOM 119 HB3 ALA B 1 2.209 -4.249 5.874 1.00 0.00 H -ATOM 120 C ALA B 1 2.884 -4.045 3.137 1.00 0.00 C -ATOM 121 O ALA B 1 3.265 -5.204 3.377 1.00 0.00 O -ATOM 122 N ALA B 2 3.387 -3.183 2.252 1.00 0.00 N -ATOM 123 H ALA B 2 2.870 -2.302 2.146 1.00 0.00 H -ATOM 124 CA ALA B 2 4.611 -3.236 1.407 1.00 0.00 C -ATOM 125 HA ALA B 2 5.416 -3.542 2.067 1.00 0.00 H -ATOM 126 CB ALA B 2 4.378 -4.318 0.346 1.00 0.00 C -ATOM 127 HB1 ALA B 2 3.440 -4.159 -0.148 1.00 0.00 H -ATOM 128 HB2 ALA B 2 5.237 -4.364 -0.318 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.389 -5.255 0.910 1.00 0.00 H -ATOM 130 C ALA B 2 4.827 -1.854 0.772 1.00 0.00 C -ATOM 131 O ALA B 2 4.478 -0.842 1.402 1.00 0.00 O -HETATM 132 N H1D B 3 5.427 -1.723 -0.446 1.00 0.00 N -HETATM 133 H H1D B 3 5.756 -2.551 -0.796 1.00 0.00 H -HETATM 134 CA H1D B 3 5.441 -0.502 -1.257 1.00 0.00 C -HETATM 135 HA H1D B 3 4.646 0.146 -0.824 1.00 0.00 H -HETATM 136 CB H1D B 3 6.743 0.308 -1.020 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.607 -0.310 -1.133 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.769 1.050 -1.799 1.00 0.00 H -HETATM 139 CG H1D B 3 6.760 1.005 0.374 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.152 0.469 1.579 1.00 0.00 N -HETATM 141 CE1 H1D B 3 6.658 1.263 2.550 1.00 0.00 C -HETATM 142 HE1 H1D B 3 6.644 1.030 3.570 1.00 0.00 H -HETATM 143 NE2 H1D B 3 5.867 2.180 2.009 1.00 0.00 N -HETATM 144 HE2 H1D B 3 5.144 2.720 2.524 1.00 0.00 H -HETATM 145 CD2 H1D B 3 5.922 2.021 0.650 1.00 0.00 C -HETATM 146 HD2 H1D B 3 5.326 2.591 -0.022 1.00 0.00 H -HETATM 147 P H1D B 3 8.219 -1.025 1.790 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.422 -0.599 0.860 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.677 -0.725 3.181 1.00 0.00 O -HETATM 150 O3P H1D B 3 7.898 -2.411 1.411 1.00 0.00 O -HETATM 151 H1P H1D B 3 9.939 0.131 1.217 1.00 0.00 H -HETATM 152 C H1D B 3 5.037 -0.544 -2.700 1.00 0.00 C -HETATM 153 O H1D B 3 5.781 -0.201 -3.622 1.00 0.00 O -HETATM 154 N H1E B 4 3.793 -1.006 -2.996 1.00 0.00 N -HETATM 155 H H1E B 4 3.212 -1.356 -2.265 1.00 0.00 H -HETATM 156 CA H1E B 4 3.346 -1.020 -4.375 1.00 0.00 C -HETATM 157 HA H1E B 4 4.104 -1.372 -5.036 1.00 0.00 H -HETATM 158 CB H1E B 4 2.023 -1.866 -4.519 1.00 0.00 C -HETATM 159 HB2 H1E B 4 1.191 -1.428 -3.997 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.705 -1.876 -5.567 1.00 0.00 H -HETATM 161 CG H1E B 4 2.179 -3.262 -3.988 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.030 -3.747 -2.694 1.00 0.00 N -HETATM 163 HD1 H1E B 4 1.991 -3.137 -1.877 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.026 -5.113 -2.768 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.131 -5.774 -1.903 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.172 -5.431 -4.041 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.109 -4.315 -4.829 1.00 0.00 C -HETATM 168 HD2 H1E B 4 1.989 -4.371 -5.903 1.00 0.00 H -HETATM 169 P H1E B 4 2.435 -7.208 -4.531 1.00 0.00 P -HETATM 170 O1P H1E B 4 4.087 -7.359 -4.602 1.00 0.00 O -HETATM 171 O2P H1E B 4 1.972 -8.242 -3.616 1.00 0.00 O -HETATM 172 O3P H1E B 4 1.900 -7.096 -5.906 1.00 0.00 O -HETATM 173 H1P H1E B 4 4.566 -7.191 -3.784 1.00 0.00 H -HETATM 174 C H1E B 4 2.881 0.369 -4.890 1.00 0.00 C -HETATM 175 O H1E B 4 2.648 0.474 -6.074 1.00 0.00 O -HETATM 176 N H2E B 5 2.662 1.341 -3.981 1.00 0.00 N -HETATM 177 H H2E B 5 2.869 1.106 -3.048 1.00 0.00 H -HETATM 178 CA H2E B 5 1.742 2.477 -4.134 1.00 0.00 C -HETATM 179 HA H2E B 5 1.552 2.469 -5.183 1.00 0.00 H -HETATM 180 CB H2E B 5 0.400 2.227 -3.253 1.00 0.00 C -HETATM 181 HB2 H2E B 5 -0.089 3.124 -3.064 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.206 1.598 -3.929 1.00 0.00 H -HETATM 183 CG H2E B 5 0.590 1.517 -1.903 1.00 0.00 C -HETATM 184 ND1 H2E B 5 1.341 1.962 -0.812 1.00 0.00 N -HETATM 185 HD1 H2E B 5 1.365 2.890 -0.440 1.00 0.00 H -HETATM 186 CE1 H2E B 5 1.766 0.875 -0.105 1.00 0.00 C -HETATM 187 HE1 H2E B 5 2.306 0.887 0.899 1.00 0.00 H -HETATM 188 NE2 H2E B 5 1.213 -0.226 -0.631 1.00 0.00 N -HETATM 189 CD2 H2E B 5 0.457 0.179 -1.767 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -0.010 -0.482 -2.467 1.00 0.00 H -HETATM 191 P H2E B 5 1.197 -1.907 0.198 1.00 0.00 P -HETATM 192 O1P H2E B 5 2.269 -1.710 -0.754 1.00 0.00 O -HETATM 193 O2P H2E B 5 1.255 -1.330 1.549 1.00 0.00 O -HETATM 194 O3P H2E B 5 0.433 -3.177 0.098 1.00 0.00 O -HETATM 195 C H2E B 5 2.505 3.793 -3.791 1.00 0.00 C -HETATM 196 O H2E B 5 3.164 4.335 -4.688 1.00 0.00 O -ATOM 197 N ALA B 6 2.367 4.217 -2.512 1.00 0.00 N -ATOM 198 H ALA B 6 1.800 3.658 -1.896 1.00 0.00 H -ATOM 199 CA ALA B 6 2.998 5.417 -1.885 1.00 0.00 C -ATOM 200 HA ALA B 6 3.851 5.673 -2.448 1.00 0.00 H -ATOM 201 CB ALA B 6 2.063 6.613 -1.862 1.00 0.00 C -ATOM 202 HB1 ALA B 6 1.243 6.440 -1.119 1.00 0.00 H -ATOM 203 HB2 ALA B 6 2.532 7.494 -1.593 1.00 0.00 H -ATOM 204 HB3 ALA B 6 1.693 6.743 -2.924 1.00 0.00 H -ATOM 205 C ALA B 6 3.596 5.109 -0.490 1.00 0.00 C -ATOM 206 O ALA B 6 3.481 3.979 0.041 1.00 0.00 O -ATOM 207 N ALA B 7 4.224 6.118 0.034 1.00 0.00 N -ATOM 208 H ALA B 7 4.285 7.094 -0.364 1.00 0.00 H -ATOM 209 CA ALA B 7 4.933 6.094 1.345 1.00 0.00 C -ATOM 210 HA ALA B 7 4.377 5.439 2.052 1.00 0.00 H -ATOM 211 CB ALA B 7 6.331 5.481 1.208 1.00 0.00 C -ATOM 212 HB1 ALA B 7 7.028 6.276 0.897 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.514 5.147 2.235 1.00 0.00 H -ATOM 214 HB3 ALA B 7 6.402 4.566 0.483 1.00 0.00 H -ATOM 215 C ALA B 7 4.997 7.555 1.931 1.00 0.00 C -ATOM 216 O ALA B 7 4.941 8.471 1.110 1.00 0.00 O -ATOM 217 OXT ALA B 7 5.216 7.628 3.128 1.00 0.00 O +ATOM 110 N ALA B 1 1.292 -3.036 2.102 1.00 0.00 N +ATOM 111 H ALA B 1 0.360 -2.814 2.365 1.00 0.00 H +ATOM 112 H2 ALA B 1 1.253 -2.976 1.065 1.00 0.00 H +ATOM 113 H3 ALA B 1 1.942 -2.425 2.568 1.00 0.00 H +ATOM 114 CA ALA B 1 1.525 -4.399 2.391 1.00 0.00 C +ATOM 115 HA ALA B 1 1.572 -4.517 3.521 1.00 0.00 H +ATOM 116 CB ALA B 1 0.272 -5.175 1.949 1.00 0.00 C +ATOM 117 HB1 ALA B 1 -0.008 -4.882 0.924 1.00 0.00 H +ATOM 118 HB2 ALA B 1 0.554 -6.160 1.963 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.535 -4.982 2.630 1.00 0.00 H +ATOM 120 C ALA B 1 2.796 -4.964 1.690 1.00 0.00 C +ATOM 121 O ALA B 1 3.669 -5.461 2.342 1.00 0.00 O +ATOM 122 N ALA B 2 2.871 -4.869 0.351 1.00 0.00 N +ATOM 123 H ALA B 2 2.082 -4.521 -0.110 1.00 0.00 H +ATOM 124 CA ALA B 2 4.104 -4.505 -0.294 1.00 0.00 C +ATOM 125 HA ALA B 2 4.921 -5.027 0.199 1.00 0.00 H +ATOM 126 CB ALA B 2 3.984 -4.990 -1.752 1.00 0.00 C +ATOM 127 HB1 ALA B 2 4.919 -4.886 -2.275 1.00 0.00 H +ATOM 128 HB2 ALA B 2 3.689 -6.103 -1.740 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.169 -4.468 -2.233 1.00 0.00 H +ATOM 130 C ALA B 2 4.221 -3.021 -0.180 1.00 0.00 C +ATOM 131 O ALA B 2 3.427 -2.395 0.549 1.00 0.00 O +HETATM 132 N H1D B 3 5.103 -2.340 -0.982 1.00 0.00 N +HETATM 133 H H1D B 3 5.744 -2.887 -1.480 1.00 0.00 H +HETATM 134 CA H1D B 3 5.173 -0.817 -0.888 1.00 0.00 C +HETATM 135 HA H1D B 3 4.208 -0.498 -0.458 1.00 0.00 H +HETATM 136 CB H1D B 3 6.040 -0.448 0.345 1.00 0.00 C +HETATM 137 HB2 H1D B 3 6.160 -1.253 1.011 1.00 0.00 H +HETATM 138 HB3 H1D B 3 7.046 -0.253 0.014 1.00 0.00 H +HETATM 139 CG H1D B 3 5.441 0.779 1.138 1.00 0.00 C +HETATM 140 ND1 H1D B 3 4.590 0.779 2.256 1.00 0.00 N +HETATM 141 CE1 H1D B 3 4.178 2.050 2.430 1.00 0.00 C +HETATM 142 HE1 H1D B 3 3.409 2.344 3.088 1.00 0.00 H +HETATM 143 NE2 H1D B 3 4.811 2.800 1.597 1.00 0.00 N +HETATM 144 HE2 H1D B 3 4.449 3.722 1.449 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.497 2.058 0.674 1.00 0.00 C +HETATM 146 HD2 H1D B 3 5.960 2.410 -0.248 1.00 0.00 H +HETATM 147 P H1D B 3 4.007 -0.642 3.260 1.00 0.00 P +HETATM 148 O1P H1D B 3 3.981 0.115 4.706 1.00 0.00 O +HETATM 149 O2P H1D B 3 2.600 -0.715 2.794 1.00 0.00 O +HETATM 150 O3P H1D B 3 4.965 -1.794 3.175 1.00 0.00 O +HETATM 151 H1P H1D B 3 3.171 0.698 4.772 1.00 0.00 H +HETATM 152 C H1D B 3 5.309 0.007 -2.139 1.00 0.00 C +HETATM 153 O H1D B 3 6.328 0.619 -2.467 1.00 0.00 O +HETATM 154 N H1E B 4 4.216 -0.027 -2.997 1.00 0.00 N +HETATM 155 H H1E B 4 3.497 -0.623 -2.796 1.00 0.00 H +HETATM 156 CA H1E B 4 4.187 0.674 -4.326 1.00 0.00 C +HETATM 157 HA H1E B 4 5.181 1.015 -4.563 1.00 0.00 H +HETATM 158 CB H1E B 4 3.645 -0.308 -5.356 1.00 0.00 C +HETATM 159 HB2 H1E B 4 2.603 -0.496 -5.180 1.00 0.00 H +HETATM 160 HB3 H1E B 4 3.800 0.062 -6.388 1.00 0.00 H +HETATM 161 CG H1E B 4 4.326 -1.599 -5.225 1.00 0.00 C +HETATM 162 ND1 H1E B 4 3.688 -2.803 -5.088 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.754 -2.824 -4.692 1.00 0.00 H +HETATM 164 CE1 H1E B 4 4.656 -3.713 -4.877 1.00 0.00 C +HETATM 165 HE1 H1E B 4 4.494 -4.678 -4.454 1.00 0.00 H +HETATM 166 NE2 H1E B 4 5.839 -3.092 -4.895 1.00 0.00 N +HETATM 167 CD2 H1E B 4 5.659 -1.774 -5.151 1.00 0.00 C +HETATM 168 HD2 H1E B 4 6.419 -1.036 -5.259 1.00 0.00 H +HETATM 169 P H1E B 4 7.360 -3.878 -4.236 1.00 0.00 P +HETATM 170 O1P H1E B 4 8.537 -2.981 -4.927 1.00 0.00 O +HETATM 171 O2P H1E B 4 7.267 -3.511 -2.813 1.00 0.00 O +HETATM 172 O3P H1E B 4 7.259 -5.285 -4.723 1.00 0.00 O +HETATM 173 H1P H1E B 4 8.491 -3.008 -5.878 1.00 0.00 H +HETATM 174 C H1E B 4 3.263 1.936 -4.405 1.00 0.00 C +HETATM 175 O H1E B 4 2.868 2.315 -5.466 1.00 0.00 O +HETATM 176 N H2E B 5 2.849 2.492 -3.283 1.00 0.00 N +HETATM 177 H H2E B 5 3.112 2.135 -2.413 1.00 0.00 H +HETATM 178 CA H2E B 5 1.830 3.567 -3.252 1.00 0.00 C +HETATM 179 HA H2E B 5 1.371 3.572 -4.224 1.00 0.00 H +HETATM 180 CB H2E B 5 0.763 3.192 -2.153 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.889 3.846 -1.342 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.235 3.304 -2.633 1.00 0.00 H +HETATM 183 CG H2E B 5 0.866 1.810 -1.574 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.709 1.462 -0.526 1.00 0.00 N +HETATM 185 HD1 H2E B 5 2.040 2.144 0.182 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.776 0.126 -0.479 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.137 -0.527 0.314 1.00 0.00 H +HETATM 188 NE2 H2E B 5 1.029 -0.356 -1.456 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.401 0.682 -2.117 1.00 0.00 C +HETATM 190 HD2 H2E B 5 -0.145 0.555 -2.988 1.00 0.00 H +HETATM 191 P H2E B 5 0.924 -2.143 -1.921 1.00 0.00 P +HETATM 192 O1P H2E B 5 -0.433 -1.995 -2.535 1.00 0.00 O +HETATM 193 O2P H2E B 5 2.088 -2.262 -2.840 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.988 -2.870 -0.649 1.00 0.00 O +HETATM 195 C H2E B 5 2.544 4.935 -3.066 1.00 0.00 C +HETATM 196 O H2E B 5 2.596 5.688 -4.029 1.00 0.00 O +ATOM 197 N ALA B 6 3.017 5.240 -1.836 1.00 0.00 N +ATOM 198 H ALA B 6 2.909 4.552 -1.054 1.00 0.00 H +ATOM 199 CA ALA B 6 3.841 6.458 -1.539 1.00 0.00 C +ATOM 200 HA ALA B 6 4.419 6.681 -2.426 1.00 0.00 H +ATOM 201 CB ALA B 6 3.030 7.739 -1.214 1.00 0.00 C +ATOM 202 HB1 ALA B 6 2.323 7.610 -0.323 1.00 0.00 H +ATOM 203 HB2 ALA B 6 3.683 8.490 -0.909 1.00 0.00 H +ATOM 204 HB3 ALA B 6 2.513 8.042 -2.195 1.00 0.00 H +ATOM 205 C ALA B 6 4.883 6.233 -0.414 1.00 0.00 C +ATOM 206 O ALA B 6 4.641 5.425 0.492 1.00 0.00 O +ATOM 207 N ALA B 7 5.991 6.860 -0.548 1.00 0.00 N +ATOM 208 H ALA B 7 6.277 7.579 -1.295 1.00 0.00 H +ATOM 209 CA ALA B 7 7.213 6.555 0.273 1.00 0.00 C +ATOM 210 HA ALA B 7 6.893 6.445 1.323 1.00 0.00 H +ATOM 211 CB ALA B 7 7.857 5.235 -0.161 1.00 0.00 C +ATOM 212 HB1 ALA B 7 8.731 5.461 -0.772 1.00 0.00 H +ATOM 213 HB2 ALA B 7 8.254 4.847 0.754 1.00 0.00 H +ATOM 214 HB3 ALA B 7 7.110 4.486 -0.607 1.00 0.00 H +ATOM 215 C ALA B 7 8.073 7.847 0.124 1.00 0.00 C +ATOM 216 O ALA B 7 7.822 8.603 -0.843 1.00 0.00 O +ATOM 217 OXT ALA B 7 8.949 8.002 0.977 1.00 0.00 O TER 218 ALA B 7 ENDMDL MODEL 5 -ATOM 1 N ALA A 1 -6.293 -5.300 -0.914 1.00 0.00 N -ATOM 2 H ALA A 1 -6.647 -6.192 -1.286 1.00 0.00 H -ATOM 3 H2 ALA A 1 -6.049 -4.565 -1.533 1.00 0.00 H -ATOM 4 H3 ALA A 1 -7.081 -4.844 -0.427 1.00 0.00 H -ATOM 5 CA ALA A 1 -5.162 -5.450 0.043 1.00 0.00 C -ATOM 6 HA ALA A 1 -5.051 -4.524 0.488 1.00 0.00 H -ATOM 7 CB ALA A 1 -5.312 -6.602 1.138 1.00 0.00 C -ATOM 8 HB1 ALA A 1 -5.611 -7.501 0.681 1.00 0.00 H -ATOM 9 HB2 ALA A 1 -4.345 -6.879 1.674 1.00 0.00 H -ATOM 10 HB3 ALA A 1 -6.001 -6.270 1.986 1.00 0.00 H -ATOM 11 C ALA A 1 -3.881 -5.800 -0.740 1.00 0.00 C -ATOM 12 O ALA A 1 -3.343 -6.903 -0.653 1.00 0.00 O -ATOM 13 N ALA A 2 -3.434 -4.843 -1.535 1.00 0.00 N -ATOM 14 H ALA A 2 -4.132 -4.089 -1.506 1.00 0.00 H -ATOM 15 CA ALA A 2 -2.114 -4.193 -1.335 1.00 0.00 C -ATOM 16 HA ALA A 2 -1.381 -4.889 -0.920 1.00 0.00 H -ATOM 17 CB ALA A 2 -1.525 -3.739 -2.724 1.00 0.00 C -ATOM 18 HB1 ALA A 2 -2.199 -3.109 -3.364 1.00 0.00 H -ATOM 19 HB2 ALA A 2 -0.509 -3.221 -2.636 1.00 0.00 H -ATOM 20 HB3 ALA A 2 -1.384 -4.634 -3.308 1.00 0.00 H -ATOM 21 C ALA A 2 -2.335 -3.126 -0.337 1.00 0.00 C -ATOM 22 O ALA A 2 -2.648 -3.405 0.835 1.00 0.00 O -HETATM 23 N H1D A 3 -2.320 -1.858 -0.787 1.00 0.00 N -HETATM 24 H H1D A 3 -2.001 -1.582 -1.673 1.00 0.00 H -HETATM 25 CA H1D A 3 -2.799 -0.812 0.112 1.00 0.00 C -HETATM 26 HA H1D A 3 -3.648 -1.073 0.671 1.00 0.00 H -HETATM 27 CB H1D A 3 -1.735 -0.572 1.156 1.00 0.00 C -HETATM 28 HB2 H1D A 3 -1.610 -1.428 1.729 1.00 0.00 H -HETATM 29 HB3 H1D A 3 -0.853 -0.360 0.629 1.00 0.00 H -HETATM 30 CG H1D A 3 -1.838 0.615 2.024 1.00 0.00 C -HETATM 31 ND1 H1D A 3 -1.866 0.579 3.421 1.00 0.00 N -HETATM 32 CE1 H1D A 3 -1.502 1.752 3.858 1.00 0.00 C -HETATM 33 HE1 H1D A 3 -1.201 1.957 4.862 1.00 0.00 H -HETATM 34 NE2 H1D A 3 -1.135 2.557 2.878 1.00 0.00 N -HETATM 35 HE2 H1D A 3 -0.564 3.442 2.991 1.00 0.00 H -HETATM 36 CD2 H1D A 3 -1.431 1.896 1.671 1.00 0.00 C -HETATM 37 HD2 H1D A 3 -1.001 2.239 0.755 1.00 0.00 H -HETATM 38 P H1D A 3 -1.708 -1.000 4.407 1.00 0.00 P -HETATM 39 O1P H1D A 3 -0.626 -0.723 5.527 1.00 0.00 O -HETATM 40 O2P H1D A 3 -2.940 -0.377 4.878 1.00 0.00 O -HETATM 41 O3P H1D A 3 -1.587 -2.457 4.150 1.00 0.00 O -HETATM 42 H1P H1D A 3 -0.867 -0.047 6.129 1.00 0.00 H -HETATM 43 C H1D A 3 -3.315 0.440 -0.612 1.00 0.00 C -HETATM 44 O H1D A 3 -2.551 1.007 -1.451 1.00 0.00 O -HETATM 45 N H1E A 4 -4.528 0.874 -0.225 1.00 0.00 N -HETATM 46 H H1E A 4 -4.926 0.363 0.529 1.00 0.00 H -HETATM 47 CA H1E A 4 -5.102 2.168 -0.595 1.00 0.00 C -HETATM 48 HA H1E A 4 -4.290 2.816 -0.959 1.00 0.00 H -HETATM 49 CB H1E A 4 -6.052 1.981 -1.802 1.00 0.00 C -HETATM 50 HB2 H1E A 4 -7.042 1.770 -1.356 1.00 0.00 H -HETATM 51 HB3 H1E A 4 -6.022 2.958 -2.285 1.00 0.00 H -HETATM 52 CG H1E A 4 -5.675 0.964 -2.803 1.00 0.00 C -HETATM 53 ND1 H1E A 4 -6.194 -0.344 -2.861 1.00 0.00 N -HETATM 54 HD1 H1E A 4 -6.808 -0.720 -2.197 1.00 0.00 H -HETATM 55 CE1 H1E A 4 -5.501 -1.082 -3.782 1.00 0.00 C -HETATM 56 HE1 H1E A 4 -5.453 -2.127 -3.847 1.00 0.00 H -HETATM 57 NE2 H1E A 4 -4.637 -0.287 -4.326 1.00 0.00 N -HETATM 58 CD2 H1E A 4 -4.679 0.970 -3.759 1.00 0.00 C -HETATM 59 HD2 H1E A 4 -4.079 1.851 -4.027 1.00 0.00 H -HETATM 60 P H1E A 4 -3.206 -0.819 -5.415 1.00 0.00 P -HETATM 61 O1P H1E A 4 -1.873 -0.556 -4.557 1.00 0.00 O -HETATM 62 O2P H1E A 4 -3.408 -2.305 -5.457 1.00 0.00 O -HETATM 63 O3P H1E A 4 -3.031 -0.084 -6.677 1.00 0.00 O -HETATM 64 H1P H1E A 4 -1.596 0.357 -4.442 1.00 0.00 H -HETATM 65 C H1E A 4 -5.743 2.824 0.683 1.00 0.00 C -HETATM 66 O H1E A 4 -6.879 3.342 0.685 1.00 0.00 O -HETATM 67 N H2E A 5 -5.075 2.642 1.850 1.00 0.00 N -HETATM 68 H H2E A 5 -4.165 2.173 1.773 1.00 0.00 H -HETATM 69 CA H2E A 5 -5.771 2.773 3.133 1.00 0.00 C -HETATM 70 HA H2E A 5 -6.792 3.038 2.999 1.00 0.00 H -HETATM 71 CB H2E A 5 -5.762 1.416 3.887 1.00 0.00 C -HETATM 72 HB2 H2E A 5 -4.838 1.289 4.392 1.00 0.00 H -HETATM 73 HB3 H2E A 5 -6.535 1.314 4.662 1.00 0.00 H -HETATM 74 CG H2E A 5 -5.870 0.178 3.090 1.00 0.00 C -HETATM 75 ND1 H2E A 5 -5.138 -0.966 3.282 1.00 0.00 N -HETATM 76 HD1 H2E A 5 -4.458 -1.063 4.047 1.00 0.00 H -HETATM 77 CE1 H2E A 5 -5.388 -1.871 2.331 1.00 0.00 C -HETATM 78 HE1 H2E A 5 -4.793 -2.723 2.134 1.00 0.00 H -HETATM 79 NE2 H2E A 5 -6.243 -1.373 1.452 1.00 0.00 N -HETATM 80 CD2 H2E A 5 -6.583 -0.086 1.985 1.00 0.00 C -HETATM 81 HD2 H2E A 5 -7.316 0.579 1.589 1.00 0.00 H -HETATM 82 P H2E A 5 -7.032 -2.226 0.005 1.00 0.00 P -HETATM 83 O1P H2E A 5 -7.821 -1.116 -0.571 1.00 0.00 O -HETATM 84 O2P H2E A 5 -5.861 -2.579 -0.762 1.00 0.00 O -HETATM 85 O3P H2E A 5 -7.721 -3.401 0.550 1.00 0.00 O -HETATM 86 C H2E A 5 -4.930 3.856 4.020 1.00 0.00 C -HETATM 87 O H2E A 5 -5.519 4.352 4.957 1.00 0.00 O -ATOM 88 N ALA A 6 -3.675 4.083 3.672 1.00 0.00 N -ATOM 89 H ALA A 6 -3.352 3.584 2.812 1.00 0.00 H -ATOM 90 CA ALA A 6 -2.818 5.266 3.860 1.00 0.00 C -ATOM 91 HA ALA A 6 -3.462 6.110 4.016 1.00 0.00 H -ATOM 92 CB ALA A 6 -1.888 5.125 5.072 1.00 0.00 C -ATOM 93 HB1 ALA A 6 -0.990 4.598 4.719 1.00 0.00 H -ATOM 94 HB2 ALA A 6 -1.745 6.116 5.467 1.00 0.00 H -ATOM 95 HB3 ALA A 6 -2.424 4.473 5.768 1.00 0.00 H -ATOM 96 C ALA A 6 -2.088 5.542 2.574 1.00 0.00 C -ATOM 97 O ALA A 6 -2.507 5.002 1.542 1.00 0.00 O -ATOM 98 N ALA A 7 -0.987 6.287 2.556 1.00 0.00 N -ATOM 99 H ALA A 7 -0.736 6.768 3.391 1.00 0.00 H -ATOM 100 CA ALA A 7 0.081 6.219 1.431 1.00 0.00 C -ATOM 101 HA ALA A 7 -0.479 6.322 0.550 1.00 0.00 H -ATOM 102 CB ALA A 7 1.043 7.333 1.549 1.00 0.00 C -ATOM 103 HB1 ALA A 7 1.479 7.203 2.548 1.00 0.00 H -ATOM 104 HB2 ALA A 7 1.798 7.253 0.822 1.00 0.00 H -ATOM 105 HB3 ALA A 7 0.484 8.278 1.394 1.00 0.00 H -ATOM 106 C ALA A 7 0.613 4.864 1.531 1.00 0.00 C -ATOM 107 O ALA A 7 0.891 4.474 2.718 1.00 0.00 O -ATOM 108 OXT ALA A 7 0.574 4.172 0.534 1.00 0.00 O +ATOM 1 N ALA A 1 -3.983 -4.211 3.016 1.00 0.00 N +ATOM 2 H ALA A 1 -4.555 -3.593 2.382 1.00 0.00 H +ATOM 3 H2 ALA A 1 -3.057 -3.773 3.044 1.00 0.00 H +ATOM 4 H3 ALA A 1 -4.517 -4.205 3.908 1.00 0.00 H +ATOM 5 CA ALA A 1 -4.070 -5.689 2.669 1.00 0.00 C +ATOM 6 HA ALA A 1 -3.392 -6.192 3.376 1.00 0.00 H +ATOM 7 CB ALA A 1 -5.464 -6.418 2.723 1.00 0.00 C +ATOM 8 HB1 ALA A 1 -6.119 -6.265 1.966 1.00 0.00 H +ATOM 9 HB2 ALA A 1 -5.428 -7.475 2.595 1.00 0.00 H +ATOM 10 HB3 ALA A 1 -6.028 -6.085 3.618 1.00 0.00 H +ATOM 11 C ALA A 1 -3.440 -5.864 1.267 1.00 0.00 C +ATOM 12 O ALA A 1 -2.578 -6.717 1.081 1.00 0.00 O +ATOM 13 N ALA A 2 -3.704 -5.047 0.243 1.00 0.00 N +ATOM 14 H ALA A 2 -4.418 -4.352 0.490 1.00 0.00 H +ATOM 15 CA ALA A 2 -2.642 -4.381 -0.549 1.00 0.00 C +ATOM 16 HA ALA A 2 -1.780 -4.998 -0.695 1.00 0.00 H +ATOM 17 CB ALA A 2 -3.192 -4.062 -2.010 1.00 0.00 C +ATOM 18 HB1 ALA A 2 -4.151 -3.501 -1.967 1.00 0.00 H +ATOM 19 HB2 ALA A 2 -2.418 -3.501 -2.554 1.00 0.00 H +ATOM 20 HB3 ALA A 2 -3.336 -4.961 -2.633 1.00 0.00 H +ATOM 21 C ALA A 2 -2.202 -3.174 0.220 1.00 0.00 C +ATOM 22 O ALA A 2 -1.691 -3.409 1.325 1.00 0.00 O +HETATM 23 N H1D A 3 -2.399 -1.895 -0.204 1.00 0.00 N +HETATM 24 H H1D A 3 -2.338 -1.744 -1.191 1.00 0.00 H +HETATM 25 CA H1D A 3 -2.442 -0.772 0.674 1.00 0.00 C +HETATM 26 HA H1D A 3 -2.989 -1.048 1.521 1.00 0.00 H +HETATM 27 CB H1D A 3 -1.048 -0.234 0.969 1.00 0.00 C +HETATM 28 HB2 H1D A 3 -0.449 -1.087 1.132 1.00 0.00 H +HETATM 29 HB3 H1D A 3 -0.752 0.295 0.078 1.00 0.00 H +HETATM 30 CG H1D A 3 -0.872 0.581 2.198 1.00 0.00 C +HETATM 31 ND1 H1D A 3 -0.907 0.204 3.546 1.00 0.00 N +HETATM 32 CE1 H1D A 3 -0.149 1.097 4.131 1.00 0.00 C +HETATM 33 HE1 H1D A 3 0.262 0.989 5.119 1.00 0.00 H +HETATM 34 NE2 H1D A 3 0.286 2.035 3.292 1.00 0.00 N +HETATM 35 HE2 H1D A 3 1.001 2.686 3.521 1.00 0.00 H +HETATM 36 CD2 H1D A 3 -0.273 1.766 2.082 1.00 0.00 C +HETATM 37 HD2 H1D A 3 -0.028 2.358 1.194 1.00 0.00 H +HETATM 38 P H1D A 3 -1.614 -1.235 4.355 1.00 0.00 P +HETATM 39 O1P H1D A 3 -1.549 -1.135 5.959 1.00 0.00 O +HETATM 40 O2P H1D A 3 -3.069 -1.199 3.902 1.00 0.00 O +HETATM 41 O3P H1D A 3 -0.724 -2.319 3.910 1.00 0.00 O +HETATM 42 H1P H1D A 3 -2.193 -0.620 6.381 1.00 0.00 H +HETATM 43 C H1D A 3 -3.403 0.301 0.043 1.00 0.00 C +HETATM 44 O H1D A 3 -3.038 1.483 -0.123 1.00 0.00 O +HETATM 45 N H1E A 4 -4.674 -0.001 -0.189 1.00 0.00 N +HETATM 46 H H1E A 4 -4.884 -0.900 0.126 1.00 0.00 H +HETATM 47 CA H1E A 4 -5.681 0.865 -0.778 1.00 0.00 C +HETATM 48 HA H1E A 4 -5.295 1.389 -1.625 1.00 0.00 H +HETATM 49 CB H1E A 4 -6.841 -0.045 -1.258 1.00 0.00 C +HETATM 50 HB2 H1E A 4 -7.478 -0.335 -0.445 1.00 0.00 H +HETATM 51 HB3 H1E A 4 -7.438 0.544 -2.033 1.00 0.00 H +HETATM 52 CG H1E A 4 -6.519 -1.237 -2.045 1.00 0.00 C +HETATM 53 ND1 H1E A 4 -6.843 -2.533 -1.731 1.00 0.00 N +HETATM 54 HD1 H1E A 4 -7.115 -2.827 -0.851 1.00 0.00 H +HETATM 55 CE1 H1E A 4 -6.506 -3.377 -2.739 1.00 0.00 C +HETATM 56 HE1 H1E A 4 -6.654 -4.389 -2.844 1.00 0.00 H +HETATM 57 NE2 H1E A 4 -6.193 -2.596 -3.734 1.00 0.00 N +HETATM 58 CD2 H1E A 4 -6.112 -1.293 -3.346 1.00 0.00 C +HETATM 59 HD2 H1E A 4 -6.065 -0.405 -3.967 1.00 0.00 H +HETATM 60 P H1E A 4 -5.999 -3.119 -5.512 1.00 0.00 P +HETATM 61 O1P H1E A 4 -7.250 -2.502 -6.306 1.00 0.00 O +HETATM 62 O2P H1E A 4 -4.747 -2.620 -6.094 1.00 0.00 O +HETATM 63 O3P H1E A 4 -6.176 -4.574 -5.355 1.00 0.00 O +HETATM 64 H1P H1E A 4 -8.037 -2.934 -5.949 1.00 0.00 H +HETATM 65 C H1E A 4 -6.188 1.971 0.174 1.00 0.00 C +HETATM 66 O H1E A 4 -7.372 2.324 0.115 1.00 0.00 O +HETATM 67 N H2E A 5 -5.377 2.492 1.125 1.00 0.00 N +HETATM 68 H H2E A 5 -4.420 2.111 1.008 1.00 0.00 H +HETATM 69 CA H2E A 5 -5.805 3.134 2.337 1.00 0.00 C +HETATM 70 HA H2E A 5 -6.789 3.535 2.192 1.00 0.00 H +HETATM 71 CB H2E A 5 -5.931 2.040 3.503 1.00 0.00 C +HETATM 72 HB2 H2E A 5 -4.954 1.698 3.740 1.00 0.00 H +HETATM 73 HB3 H2E A 5 -6.384 2.446 4.402 1.00 0.00 H +HETATM 74 CG H2E A 5 -6.709 0.835 3.149 1.00 0.00 C +HETATM 75 ND1 H2E A 5 -7.970 0.860 2.501 1.00 0.00 N +HETATM 76 HD1 H2E A 5 -8.259 1.630 1.895 1.00 0.00 H +HETATM 77 CE1 H2E A 5 -8.104 -0.397 1.987 1.00 0.00 C +HETATM 78 HE1 H2E A 5 -8.765 -0.782 1.221 1.00 0.00 H +HETATM 79 NE2 H2E A 5 -7.001 -1.167 2.224 1.00 0.00 N +HETATM 80 CD2 H2E A 5 -6.192 -0.424 2.988 1.00 0.00 C +HETATM 81 HD2 H2E A 5 -5.265 -0.753 3.319 1.00 0.00 H +HETATM 82 P H2E A 5 -6.833 -2.916 1.768 1.00 0.00 P +HETATM 83 O1P H2E A 5 -7.944 -3.190 0.841 1.00 0.00 O +HETATM 84 O2P H2E A 5 -5.553 -2.678 1.163 1.00 0.00 O +HETATM 85 O3P H2E A 5 -6.807 -3.637 2.998 1.00 0.00 O +HETATM 86 C H2E A 5 -4.740 4.258 2.852 1.00 0.00 C +HETATM 87 O H2E A 5 -5.027 5.051 3.711 1.00 0.00 O +ATOM 88 N ALA A 6 -3.513 4.210 2.347 1.00 0.00 N +ATOM 89 H ALA A 6 -3.305 3.544 1.565 1.00 0.00 H +ATOM 90 CA ALA A 6 -2.294 4.871 2.897 1.00 0.00 C +ATOM 91 HA ALA A 6 -2.473 5.905 3.120 1.00 0.00 H +ATOM 92 CB ALA A 6 -1.915 4.048 4.144 1.00 0.00 C +ATOM 93 HB1 ALA A 6 -2.024 3.009 3.855 1.00 0.00 H +ATOM 94 HB2 ALA A 6 -0.974 4.293 4.560 1.00 0.00 H +ATOM 95 HB3 ALA A 6 -2.737 4.267 4.841 1.00 0.00 H +ATOM 96 C ALA A 6 -1.177 4.911 1.910 1.00 0.00 C +ATOM 97 O ALA A 6 -1.184 4.247 0.864 1.00 0.00 O +ATOM 98 N ALA A 7 -0.183 5.741 2.164 1.00 0.00 N +ATOM 99 H ALA A 7 -0.310 6.314 2.952 1.00 0.00 H +ATOM 100 CA ALA A 7 1.169 5.805 1.472 1.00 0.00 C +ATOM 101 HA ALA A 7 0.997 5.862 0.435 1.00 0.00 H +ATOM 102 CB ALA A 7 1.831 7.038 2.018 1.00 0.00 C +ATOM 103 HB1 ALA A 7 1.976 6.829 3.084 1.00 0.00 H +ATOM 104 HB2 ALA A 7 2.797 7.174 1.622 1.00 0.00 H +ATOM 105 HB3 ALA A 7 1.194 7.907 1.776 1.00 0.00 H +ATOM 106 C ALA A 7 1.817 4.533 1.844 1.00 0.00 C +ATOM 107 O ALA A 7 1.955 4.332 3.099 1.00 0.00 O +ATOM 108 OXT ALA A 7 2.210 3.803 0.963 1.00 0.00 O TER 109 ALA A 7 -ATOM 110 N ALA B 1 0.795 -3.936 2.708 1.00 0.00 N -ATOM 111 H ALA B 1 0.881 -4.899 2.617 1.00 0.00 H -ATOM 112 H2 ALA B 1 1.000 -3.555 1.845 1.00 0.00 H -ATOM 113 H3 ALA B 1 -0.128 -3.592 3.082 1.00 0.00 H -ATOM 114 CA ALA B 1 1.830 -3.559 3.667 1.00 0.00 C -ATOM 115 HA ALA B 1 1.829 -2.497 3.746 1.00 0.00 H -ATOM 116 CB ALA B 1 1.610 -4.212 5.061 1.00 0.00 C -ATOM 117 HB1 ALA B 1 0.812 -3.634 5.624 1.00 0.00 H -ATOM 118 HB2 ALA B 1 1.600 -5.278 5.086 1.00 0.00 H -ATOM 119 HB3 ALA B 1 2.513 -3.908 5.656 1.00 0.00 H -ATOM 120 C ALA B 1 3.140 -3.947 3.111 1.00 0.00 C -ATOM 121 O ALA B 1 3.703 -4.979 3.458 1.00 0.00 O -ATOM 122 N ALA B 2 3.599 -3.081 2.164 1.00 0.00 N -ATOM 123 H ALA B 2 2.983 -2.348 1.859 1.00 0.00 H -ATOM 124 CA ALA B 2 4.770 -3.093 1.312 1.00 0.00 C -ATOM 125 HA ALA B 2 5.646 -3.261 1.945 1.00 0.00 H -ATOM 126 CB ALA B 2 4.555 -4.195 0.284 1.00 0.00 C -ATOM 127 HB1 ALA B 2 3.696 -3.910 -0.316 1.00 0.00 H -ATOM 128 HB2 ALA B 2 5.438 -4.383 -0.336 1.00 0.00 H -ATOM 129 HB3 ALA B 2 4.269 -5.120 0.829 1.00 0.00 H -ATOM 130 C ALA B 2 4.844 -1.694 0.655 1.00 0.00 C -ATOM 131 O ALA B 2 4.382 -0.715 1.268 1.00 0.00 O -HETATM 132 N H1D B 3 5.397 -1.621 -0.514 1.00 0.00 N -HETATM 133 H H1D B 3 5.883 -2.340 -0.929 1.00 0.00 H -HETATM 134 CA H1D B 3 5.353 -0.358 -1.234 1.00 0.00 C -HETATM 135 HA H1D B 3 4.490 0.204 -0.922 1.00 0.00 H -HETATM 136 CB H1D B 3 6.616 0.406 -0.871 1.00 0.00 C -HETATM 137 HB2 H1D B 3 7.473 -0.214 -1.034 1.00 0.00 H -HETATM 138 HB3 H1D B 3 6.588 1.195 -1.585 1.00 0.00 H -HETATM 139 CG H1D B 3 6.545 0.939 0.518 1.00 0.00 C -HETATM 140 ND1 H1D B 3 7.173 0.570 1.665 1.00 0.00 N -HETATM 141 CE1 H1D B 3 6.701 1.321 2.654 1.00 0.00 C -HETATM 142 HE1 H1D B 3 7.098 1.193 3.664 1.00 0.00 H -HETATM 143 NE2 H1D B 3 5.775 2.226 2.203 1.00 0.00 N -HETATM 144 HE2 H1D B 3 5.199 2.783 2.780 1.00 0.00 H -HETATM 145 CD2 H1D B 3 5.649 1.960 0.870 1.00 0.00 C -HETATM 146 HD2 H1D B 3 5.021 2.505 0.154 1.00 0.00 H -HETATM 147 P H1D B 3 8.357 -0.832 1.878 1.00 0.00 P -HETATM 148 O1P H1D B 3 9.638 -0.251 1.216 1.00 0.00 O -HETATM 149 O2P H1D B 3 8.526 -0.774 3.352 1.00 0.00 O -HETATM 150 O3P H1D B 3 8.111 -2.138 1.258 1.00 0.00 O -HETATM 151 H1P H1D B 3 10.254 0.180 1.822 1.00 0.00 H -HETATM 152 C H1D B 3 5.113 -0.473 -2.732 1.00 0.00 C -HETATM 153 O H1D B 3 5.889 -0.066 -3.627 1.00 0.00 O -HETATM 154 N H1E B 4 3.930 -0.996 -2.992 1.00 0.00 N -HETATM 155 H H1E B 4 3.265 -1.364 -2.281 1.00 0.00 H -HETATM 156 CA H1E B 4 3.393 -1.020 -4.353 1.00 0.00 C -HETATM 157 HA H1E B 4 4.043 -1.440 -5.093 1.00 0.00 H -HETATM 158 CB H1E B 4 2.108 -1.908 -4.319 1.00 0.00 C -HETATM 159 HB2 H1E B 4 1.294 -1.624 -3.656 1.00 0.00 H -HETATM 160 HB3 H1E B 4 1.660 -1.872 -5.311 1.00 0.00 H -HETATM 161 CG H1E B 4 2.300 -3.360 -3.956 1.00 0.00 C -HETATM 162 ND1 H1E B 4 2.248 -3.775 -2.654 1.00 0.00 N -HETATM 163 HD1 H1E B 4 2.346 -3.160 -1.877 1.00 0.00 H -HETATM 164 CE1 H1E B 4 2.243 -5.131 -2.615 1.00 0.00 C -HETATM 165 HE1 H1E B 4 2.284 -5.745 -1.720 1.00 0.00 H -HETATM 166 NE2 H1E B 4 2.322 -5.583 -3.925 1.00 0.00 N -HETATM 167 CD2 H1E B 4 2.464 -4.465 -4.750 1.00 0.00 C -HETATM 168 HD2 H1E B 4 2.502 -4.471 -5.817 1.00 0.00 H -HETATM 169 P H1E B 4 2.740 -7.252 -4.437 1.00 0.00 P -HETATM 170 O1P H1E B 4 4.358 -7.193 -4.379 1.00 0.00 O -HETATM 171 O2P H1E B 4 2.347 -8.296 -3.441 1.00 0.00 O -HETATM 172 O3P H1E B 4 2.419 -7.232 -5.900 1.00 0.00 O -HETATM 173 H1P H1E B 4 4.700 -7.020 -3.528 1.00 0.00 H -HETATM 174 C H1E B 4 3.101 0.416 -4.860 1.00 0.00 C -HETATM 175 O H1E B 4 3.235 0.746 -6.066 1.00 0.00 O -HETATM 176 N H2E B 5 2.614 1.216 -3.938 1.00 0.00 N -HETATM 177 H H2E B 5 2.357 0.830 -3.081 1.00 0.00 H -HETATM 178 CA H2E B 5 1.869 2.552 -4.016 1.00 0.00 C -HETATM 179 HA H2E B 5 1.594 2.721 -5.097 1.00 0.00 H -HETATM 180 CB H2E B 5 0.571 2.396 -3.187 1.00 0.00 C -HETATM 181 HB2 H2E B 5 0.111 3.361 -3.031 1.00 0.00 H -HETATM 182 HB3 H2E B 5 -0.166 1.827 -3.850 1.00 0.00 H -HETATM 183 CG H2E B 5 0.718 1.583 -1.910 1.00 0.00 C -HETATM 184 ND1 H2E B 5 1.350 1.926 -0.712 1.00 0.00 N -HETATM 185 HD1 H2E B 5 1.469 2.851 -0.318 1.00 0.00 H -HETATM 186 CE1 H2E B 5 1.607 0.815 -0.037 1.00 0.00 C -HETATM 187 HE1 H2E B 5 2.068 0.774 0.941 1.00 0.00 H -HETATM 188 NE2 H2E B 5 1.093 -0.220 -0.714 1.00 0.00 N -HETATM 189 CD2 H2E B 5 0.510 0.251 -1.859 1.00 0.00 C -HETATM 190 HD2 H2E B 5 -0.021 -0.316 -2.618 1.00 0.00 H -HETATM 191 P H2E B 5 1.016 -1.909 -0.020 1.00 0.00 P -HETATM 192 O1P H2E B 5 2.224 -1.724 -0.845 1.00 0.00 O -HETATM 193 O2P H2E B 5 1.281 -1.538 1.376 1.00 0.00 O -HETATM 194 O3P H2E B 5 0.516 -3.297 -0.133 1.00 0.00 O -HETATM 195 C H2E B 5 2.646 3.818 -3.684 1.00 0.00 C -HETATM 196 O H2E B 5 3.530 4.300 -4.430 1.00 0.00 O -ATOM 197 N ALA B 6 2.405 4.395 -2.530 1.00 0.00 N -ATOM 198 H ALA B 6 1.726 3.964 -1.878 1.00 0.00 H -ATOM 199 CA ALA B 6 3.016 5.609 -1.968 1.00 0.00 C -ATOM 200 HA ALA B 6 3.718 6.076 -2.588 1.00 0.00 H -ATOM 201 CB ALA B 6 1.858 6.569 -1.753 1.00 0.00 C -ATOM 202 HB1 ALA B 6 1.108 6.109 -1.130 1.00 0.00 H -ATOM 203 HB2 ALA B 6 2.245 7.501 -1.432 1.00 0.00 H -ATOM 204 HB3 ALA B 6 1.260 6.775 -2.742 1.00 0.00 H -ATOM 205 C ALA B 6 3.711 5.286 -0.621 1.00 0.00 C -ATOM 206 O ALA B 6 3.615 4.176 -0.053 1.00 0.00 O -ATOM 207 N ALA B 7 4.390 6.307 -0.026 1.00 0.00 N -ATOM 208 H ALA B 7 4.288 7.293 -0.342 1.00 0.00 H -ATOM 209 CA ALA B 7 5.033 6.241 1.267 1.00 0.00 C -ATOM 210 HA ALA B 7 4.405 5.541 1.796 1.00 0.00 H -ATOM 211 CB ALA B 7 6.408 5.639 1.128 1.00 0.00 C -ATOM 212 HB1 ALA B 7 7.123 6.258 0.563 1.00 0.00 H -ATOM 213 HB2 ALA B 7 6.827 5.619 2.099 1.00 0.00 H -ATOM 214 HB3 ALA B 7 6.401 4.583 0.767 1.00 0.00 H -ATOM 215 C ALA B 7 4.998 7.689 1.942 1.00 0.00 C -ATOM 216 O ALA B 7 4.791 8.681 1.242 1.00 0.00 O -ATOM 217 OXT ALA B 7 5.374 7.762 3.117 1.00 0.00 O +ATOM 110 N ALA B 1 1.412 -3.158 2.047 1.00 0.00 N +ATOM 111 H ALA B 1 0.670 -2.842 2.656 1.00 0.00 H +ATOM 112 H2 ALA B 1 1.234 -3.070 1.071 1.00 0.00 H +ATOM 113 H3 ALA B 1 2.182 -2.556 2.205 1.00 0.00 H +ATOM 114 CA ALA B 1 1.784 -4.581 2.315 1.00 0.00 C +ATOM 115 HA ALA B 1 1.944 -4.745 3.377 1.00 0.00 H +ATOM 116 CB ALA B 1 0.660 -5.567 1.965 1.00 0.00 C +ATOM 117 HB1 ALA B 1 0.177 -5.467 0.957 1.00 0.00 H +ATOM 118 HB2 ALA B 1 1.097 -6.564 2.105 1.00 0.00 H +ATOM 119 HB3 ALA B 1 -0.185 -5.454 2.638 1.00 0.00 H +ATOM 120 C ALA B 1 3.058 -4.990 1.641 1.00 0.00 C +ATOM 121 O ALA B 1 4.002 -5.355 2.318 1.00 0.00 O +ATOM 122 N ALA B 2 3.110 -4.771 0.324 1.00 0.00 N +ATOM 123 H ALA B 2 2.307 -4.475 -0.138 1.00 0.00 H +ATOM 124 CA ALA B 2 4.317 -4.273 -0.320 1.00 0.00 C +ATOM 125 HA ALA B 2 5.228 -4.537 0.259 1.00 0.00 H +ATOM 126 CB ALA B 2 4.332 -4.957 -1.668 1.00 0.00 C +ATOM 127 HB1 ALA B 2 5.160 -4.575 -2.215 1.00 0.00 H +ATOM 128 HB2 ALA B 2 4.224 -6.036 -1.441 1.00 0.00 H +ATOM 129 HB3 ALA B 2 3.473 -4.735 -2.256 1.00 0.00 H +ATOM 130 C ALA B 2 4.232 -2.726 -0.375 1.00 0.00 C +ATOM 131 O ALA B 2 3.448 -2.152 0.382 1.00 0.00 O +HETATM 132 N H1D B 3 5.104 -2.032 -1.060 1.00 0.00 N +HETATM 133 H H1D B 3 5.899 -2.431 -1.480 1.00 0.00 H +HETATM 134 CA H1D B 3 5.120 -0.622 -0.823 1.00 0.00 C +HETATM 135 HA H1D B 3 4.107 -0.410 -0.555 1.00 0.00 H +HETATM 136 CB H1D B 3 6.012 -0.318 0.343 1.00 0.00 C +HETATM 137 HB2 H1D B 3 5.990 -1.128 1.047 1.00 0.00 H +HETATM 138 HB3 H1D B 3 7.020 -0.190 -0.017 1.00 0.00 H +HETATM 139 CG H1D B 3 5.521 0.850 1.096 1.00 0.00 C +HETATM 140 ND1 H1D B 3 4.730 0.935 2.242 1.00 0.00 N +HETATM 141 CE1 H1D B 3 4.503 2.208 2.477 1.00 0.00 C +HETATM 142 HE1 H1D B 3 3.970 2.635 3.321 1.00 0.00 H +HETATM 143 NE2 H1D B 3 5.004 3.009 1.489 1.00 0.00 N +HETATM 144 HE2 H1D B 3 4.813 3.955 1.431 1.00 0.00 H +HETATM 145 CD2 H1D B 3 5.772 2.166 0.692 1.00 0.00 C +HETATM 146 HD2 H1D B 3 6.372 2.555 -0.134 1.00 0.00 H +HETATM 147 P H1D B 3 3.859 -0.461 3.217 1.00 0.00 P +HETATM 148 O1P H1D B 3 3.983 0.053 4.787 1.00 0.00 O +HETATM 149 O2P H1D B 3 2.398 -0.551 2.922 1.00 0.00 O +HETATM 150 O3P H1D B 3 4.645 -1.694 3.112 1.00 0.00 O +HETATM 151 H1P H1D B 3 3.131 0.491 5.044 1.00 0.00 H +HETATM 152 C H1D B 3 5.165 0.322 -2.013 1.00 0.00 C +HETATM 153 O H1D B 3 6.022 1.222 -2.166 1.00 0.00 O +HETATM 154 N H1E B 4 4.261 0.113 -2.950 1.00 0.00 N +HETATM 155 H H1E B 4 3.713 -0.731 -3.003 1.00 0.00 H +HETATM 156 CA H1E B 4 4.252 0.713 -4.250 1.00 0.00 C +HETATM 157 HA H1E B 4 5.242 0.989 -4.585 1.00 0.00 H +HETATM 158 CB H1E B 4 3.682 -0.391 -5.132 1.00 0.00 C +HETATM 159 HB2 H1E B 4 2.664 -0.609 -4.950 1.00 0.00 H +HETATM 160 HB3 H1E B 4 3.648 -0.055 -6.162 1.00 0.00 H +HETATM 161 CG H1E B 4 4.460 -1.692 -5.065 1.00 0.00 C +HETATM 162 ND1 H1E B 4 3.874 -2.858 -4.673 1.00 0.00 N +HETATM 163 HD1 H1E B 4 2.939 -3.017 -4.210 1.00 0.00 H +HETATM 164 CE1 H1E B 4 4.933 -3.747 -4.727 1.00 0.00 C +HETATM 165 HE1 H1E B 4 4.777 -4.788 -4.510 1.00 0.00 H +HETATM 166 NE2 H1E B 4 6.121 -3.125 -4.851 1.00 0.00 N +HETATM 167 CD2 H1E B 4 5.817 -1.790 -5.111 1.00 0.00 C +HETATM 168 HD2 H1E B 4 6.487 -0.946 -5.168 1.00 0.00 H +HETATM 169 P H1E B 4 7.652 -3.755 -4.077 1.00 0.00 P +HETATM 170 O1P H1E B 4 8.817 -3.158 -5.065 1.00 0.00 O +HETATM 171 O2P H1E B 4 7.674 -3.120 -2.747 1.00 0.00 O +HETATM 172 O3P H1E B 4 7.685 -5.201 -4.358 1.00 0.00 O +HETATM 173 H1P H1E B 4 8.701 -3.498 -5.956 1.00 0.00 H +HETATM 174 C H1E B 4 3.498 2.044 -4.374 1.00 0.00 C +HETATM 175 O H1E B 4 3.361 2.634 -5.447 1.00 0.00 O +HETATM 176 N H2E B 5 2.899 2.473 -3.324 1.00 0.00 N +HETATM 177 H H2E B 5 2.840 1.840 -2.594 1.00 0.00 H +HETATM 178 CA H2E B 5 1.981 3.592 -3.175 1.00 0.00 C +HETATM 179 HA H2E B 5 1.460 3.758 -4.157 1.00 0.00 H +HETATM 180 CB H2E B 5 0.877 3.225 -2.164 1.00 0.00 C +HETATM 181 HB2 H2E B 5 0.894 3.951 -1.352 1.00 0.00 H +HETATM 182 HB3 H2E B 5 -0.139 3.329 -2.697 1.00 0.00 H +HETATM 183 CG H2E B 5 1.007 1.859 -1.630 1.00 0.00 C +HETATM 184 ND1 H2E B 5 1.711 1.504 -0.497 1.00 0.00 N +HETATM 185 HD1 H2E B 5 2.163 2.206 0.169 1.00 0.00 H +HETATM 186 CE1 H2E B 5 1.588 0.131 -0.361 1.00 0.00 C +HETATM 187 HE1 H2E B 5 2.005 -0.378 0.424 1.00 0.00 H +HETATM 188 NE2 H2E B 5 0.992 -0.380 -1.455 1.00 0.00 N +HETATM 189 CD2 H2E B 5 0.667 0.688 -2.239 1.00 0.00 C +HETATM 190 HD2 H2E B 5 0.243 0.555 -3.241 1.00 0.00 H +HETATM 191 P H2E B 5 0.941 -2.160 -1.894 1.00 0.00 P +HETATM 192 O1P H2E B 5 -0.261 -2.174 -2.763 1.00 0.00 O +HETATM 193 O2P H2E B 5 2.258 -2.209 -2.561 1.00 0.00 O +HETATM 194 O3P H2E B 5 0.734 -2.841 -0.646 1.00 0.00 O +HETATM 195 C H2E B 5 2.567 4.947 -2.962 1.00 0.00 C +HETATM 196 O H2E B 5 2.625 5.734 -3.950 1.00 0.00 O +ATOM 197 N ALA B 6 3.037 5.299 -1.755 1.00 0.00 N +ATOM 198 H ALA B 6 2.879 4.762 -0.875 1.00 0.00 H +ATOM 199 CA ALA B 6 3.844 6.504 -1.531 1.00 0.00 C +ATOM 200 HA ALA B 6 4.407 6.746 -2.385 1.00 0.00 H +ATOM 201 CB ALA B 6 2.854 7.650 -1.370 1.00 0.00 C +ATOM 202 HB1 ALA B 6 1.973 7.389 -0.792 1.00 0.00 H +ATOM 203 HB2 ALA B 6 3.369 8.529 -1.121 1.00 0.00 H +ATOM 204 HB3 ALA B 6 2.320 7.945 -2.367 1.00 0.00 H +ATOM 205 C ALA B 6 4.860 6.437 -0.384 1.00 0.00 C +ATOM 206 O ALA B 6 4.602 5.854 0.657 1.00 0.00 O +ATOM 207 N ALA B 7 6.137 6.849 -0.670 1.00 0.00 N +ATOM 208 H ALA B 7 6.357 7.420 -1.498 1.00 0.00 H +ATOM 209 CA ALA B 7 7.236 6.666 0.218 1.00 0.00 C +ATOM 210 HA ALA B 7 6.883 6.730 1.172 1.00 0.00 H +ATOM 211 CB ALA B 7 7.781 5.251 0.126 1.00 0.00 C +ATOM 212 HB1 ALA B 7 8.137 4.980 -0.907 1.00 0.00 H +ATOM 213 HB2 ALA B 7 8.590 5.142 0.834 1.00 0.00 H +ATOM 214 HB3 ALA B 7 7.065 4.518 0.540 1.00 0.00 H +ATOM 215 C ALA B 7 8.270 7.853 0.017 1.00 0.00 C +ATOM 216 O ALA B 7 8.199 8.504 -1.023 1.00 0.00 O +ATOM 217 OXT ALA B 7 9.119 8.049 0.895 1.00 0.00 O TER 218 ALA B 7 ENDMDL CONECT 21 23 diff --git a/amber/test/cases/water.01/test.pdb b/amber/test/cases/water.01/test.pdb index e0397917..8ce23950 100644 --- a/amber/test/cases/water.01/test.pdb +++ b/amber/test/cases/water.01/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -3.370 -0.293 2.476 1.00 0.00 O HETATM 2 H1 HOH A 1 -3.681 0.131 3.172 1.00 0.00 H diff --git a/amber/test/cases/water.02/test.pdb b/amber/test/cases/water.02/test.pdb index 26918965..b13103c4 100644 --- a/amber/test/cases/water.02/test.pdb +++ b/amber/test/cases/water.02/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -2.417 -1.010 -0.053 1.00 0.00 O HETATM 2 H1 HOH A 1 -2.585 -1.615 0.698 1.00 0.00 H diff --git a/amber/test/cases/water.03/test.pdb b/amber/test/cases/water.03/test.pdb index a422a0c0..2fe551fb 100644 --- a/amber/test/cases/water.03/test.pdb +++ b/amber/test/cases/water.03/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -3.123 -0.093 0.850 1.00 0.00 O HETATM 2 H1 HOH A 1 -2.584 -0.231 1.681 1.00 0.00 H diff --git a/amber/test/cases/water.04/test.pdb b/amber/test/cases/water.04/test.pdb index 39db98bf..129f4441 100644 --- a/amber/test/cases/water.04/test.pdb +++ b/amber/test/cases/water.04/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -2.801 1.481 -0.696 1.00 0.00 O HETATM 2 H1 HOH A 1 -1.851 1.533 -1.041 1.00 0.00 H diff --git a/amber/test/cases/water.05/test.pdb b/amber/test/cases/water.05/test.pdb index bac6c07e..e67ca96b 100644 --- a/amber/test/cases/water.05/test.pdb +++ b/amber/test/cases/water.05/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -3.131 0.794 0.547 1.00 0.00 O HETATM 2 H1 HOH A 1 -3.414 1.574 1.025 1.00 0.00 H diff --git a/amber/test/cases/water.06/test.pdb b/amber/test/cases/water.06/test.pdb index c874b3c9..4a1bc21a 100644 --- a/amber/test/cases/water.06/test.pdb +++ b/amber/test/cases/water.06/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -3.068 0.198 -2.196 1.00 0.00 O HETATM 2 H1 HOH A 1 -3.111 1.138 -2.019 1.00 0.00 H diff --git a/amber/test/cases/water.07/test.pdb b/amber/test/cases/water.07/test.pdb index 33caa642..3028e656 100644 --- a/amber/test/cases/water.07/test.pdb +++ b/amber/test/cases/water.07/test.pdb @@ -1,4 +1,4 @@ -REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-03 +REMARK 1 CREATED WITH OPENMM 8.3, 2025-09-05 MODEL 1 HETATM 1 O HOH A 1 -3.522 1.864 -1.816 1.00 0.00 O HETATM 2 H1 HOH A 1 -2.633 1.990 -2.150 1.00 0.00 H From d1cf1e2e309efddf25967885c97ba607883fd75c Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 5 Sep 2025 14:08:53 -0700 Subject: [PATCH 11/11] Add regenerated force fields that have fixes --- openmmforcefields/ffxml/amber/ff03.xml | 8 ++-- openmmforcefields/ffxml/amber/ff14SB.xml | 39 ++++++++++++------- .../ffxml/amber/protein.ff03.r1.xml | 8 ++-- .../ffxml/amber/protein.ff19SB.xml | 31 +++++++++------ 4 files changed, 49 insertions(+), 37 deletions(-) diff --git a/openmmforcefields/ffxml/amber/ff03.xml b/openmmforcefields/ffxml/amber/ff03.xml index a03ed43f..cd8a9288 100644 --- a/openmmforcefields/ffxml/amber/ff03.xml +++ b/openmmforcefields/ffxml/amber/ff03.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2025-09-05 oldff/leaprc.ff03 Duan, Y., Wu, C., Chowdhury, S., Lee, M.C., Xiong, G., Zhang, W., Yang, R., Cieplak, P., Luo, R., Lee, T., et al. (2003). A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. J. Comput. Chem. 24, 1999-2012. Lee, M.C., and Duan, Y. (2004). Distinguish protein decoys by Using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model. Proteins 55, 620-634. @@ -3058,8 +3058,7 @@ - - + @@ -3072,7 +3071,6 @@ - @@ -5387,4 +5385,4 @@ - + \ No newline at end of file diff --git a/openmmforcefields/ffxml/amber/ff14SB.xml b/openmmforcefields/ffxml/amber/ff14SB.xml index a4d22e6b..0c37609d 100644 --- a/openmmforcefields/ffxml/amber/ff14SB.xml +++ b/openmmforcefields/ffxml/amber/ff14SB.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2025-09-05 oldff/leaprc.ff14SB Maier, J.A., Martinez, C., Kasavajhala, K., Wickstrom, L., Hauser, K.E., and Simmerling, C. (2015). ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. J. Chem. Theory Comput. 11, 3696-3713. @@ -45,6 +45,7 @@ + @@ -5082,6 +5083,7 @@ + @@ -5153,6 +5155,7 @@ + @@ -5425,6 +5428,8 @@ + + @@ -5678,6 +5683,9 @@ + + + @@ -5890,7 +5898,7 @@ - + @@ -5933,27 +5941,27 @@ - + - - - - - - - - - - - + + + + + + + + + + + - + @@ -5997,6 +6005,7 @@ + diff --git a/openmmforcefields/ffxml/amber/protein.ff03.r1.xml b/openmmforcefields/ffxml/amber/protein.ff03.r1.xml index a37c73e1..de722cf7 100644 --- a/openmmforcefields/ffxml/amber/protein.ff03.r1.xml +++ b/openmmforcefields/ffxml/amber/protein.ff03.r1.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2025-09-05 leaprc.protein.ff03.r1 Duan, Y., Wu, C., Chowdhury, S., Lee, M.C., Xiong, G., Zhang, W., Yang, R., Cieplak, P., Luo, R., Lee, T., et al. (2003). A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. J. Comput. Chem. 24, 1999-2012. Lee, M.C., and Duan, Y. (2004). Distinguish protein decoys by Using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model. Proteins 55, 620-634. @@ -873,8 +873,7 @@ - - + @@ -887,7 +886,6 @@ - @@ -3011,4 +3009,4 @@ - + \ No newline at end of file diff --git a/openmmforcefields/ffxml/amber/protein.ff19SB.xml b/openmmforcefields/ffxml/amber/protein.ff19SB.xml index 69f221c2..23be9f1b 100644 --- a/openmmforcefields/ffxml/amber/protein.ff19SB.xml +++ b/openmmforcefields/ffxml/amber/protein.ff19SB.xml @@ -1,6 +1,6 @@ - 2025-04-30 + 2025-09-05 files/ff19SB/leaprc.protein.ff19SB Tian, C.; Kasavajhala, K.; Belfon, K.A.A.; Raguette, L.; Huang, H.; Migues, A.N.; Bickel, J.; Wang, Y.; Pincay, J.; Wu, Q.; Simmerling, C. ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution. J. Chem. Theory Comput., 2020, 16, 528-552. @@ -34,6 +34,7 @@ + @@ -2968,6 +2969,7 @@ + @@ -3016,6 +3018,7 @@ + @@ -3209,6 +3212,7 @@ + @@ -3388,6 +3392,8 @@ + + @@ -3643,7 +3649,7 @@ - + @@ -3662,19 +3668,19 @@ - + - - - - - - - - + + + + + + + + - + @@ -3707,6 +3713,7 @@ +